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 1k1u_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPIMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLM TQIGATLNF 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 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.117 63.100 0.028 0.000 0.800 1 P CB 0.000 31.721 31.700 0.034 0.000 0.726 2 Q N 0.893 120.702 119.800 0.015 0.000 2.333 2 Q HA 0.725 5.064 4.340 -0.002 0.000 0.267 2 Q C -1.337 174.671 176.000 0.013 0.000 1.012 2 Q CA -0.664 55.145 55.803 0.010 0.000 0.824 2 Q CB 1.187 29.935 28.738 0.017 0.000 1.290 2 Q HN 0.426 nan 8.270 nan 0.000 0.449 3 I N 3.758 124.329 120.570 0.001 0.000 2.389 3 I HA 0.275 4.444 4.170 -0.002 0.000 0.288 3 I C 0.409 176.513 176.117 -0.022 0.000 0.999 3 I CA -0.757 60.543 61.300 0.001 0.000 1.129 3 I CB 1.895 39.891 38.000 -0.006 0.000 1.288 3 I HN 0.712 nan 8.210 nan 0.000 0.444 4 T N 3.488 118.035 114.554 -0.011 0.000 2.816 4 T HA 0.460 4.809 4.350 -0.002 0.000 0.282 4 T C 0.450 175.058 174.700 -0.153 0.000 0.993 4 T CA -0.537 61.502 62.100 -0.101 0.000 0.994 4 T CB 1.321 70.172 68.868 -0.029 0.000 1.025 4 T HN 0.492 nan 8.240 nan 0.000 0.529 5 L N -0.150 120.858 121.223 -0.358 0.000 3.066 5 L HA 0.322 4.660 4.340 -0.002 0.000 0.265 5 L C 1.195 177.915 176.870 -0.249 0.000 1.232 5 L CA -0.585 54.096 54.840 -0.265 0.000 1.031 5 L CB -0.220 41.680 42.059 -0.264 0.000 1.379 5 L HN 0.781 nan 8.230 nan 0.000 0.563 6 W N 1.200 122.494 121.300 -0.009 0.000 2.342 6 W HA -0.121 4.537 4.660 -0.005 0.000 0.297 6 W C 1.028 177.540 176.519 -0.010 0.000 1.213 6 W CA 0.504 57.843 57.345 -0.010 0.000 1.251 6 W CB 0.056 29.512 29.460 -0.007 0.000 1.136 6 W HN 0.017 nan 8.180 nan 0.000 0.526 7 K N -0.424 120.092 120.400 0.194 0.000 2.350 7 K HA 0.390 4.709 4.320 -0.002 0.000 0.241 7 K C -0.263 176.365 176.600 0.047 0.000 0.994 7 K CA -1.104 55.248 56.287 0.108 0.000 0.839 7 K CB 1.410 33.973 32.500 0.104 0.000 1.244 7 K HN -0.319 nan 8.250 nan 0.000 0.443 8 R N 2.126 122.645 120.500 0.030 0.000 2.537 8 R HA 0.005 4.344 4.340 -0.002 0.000 0.281 8 R C -1.986 174.319 176.300 0.008 0.000 0.988 8 R CA -0.900 55.206 56.100 0.009 0.000 1.077 8 R CB -0.201 30.103 30.300 0.007 0.000 0.932 8 R HN 0.304 nan 8.270 nan 0.000 0.409 9 P HA 0.068 nan 4.420 nan 0.000 0.244 9 P C -0.656 176.643 177.300 -0.003 0.000 1.769 9 P CA 0.180 63.277 63.100 -0.005 0.000 1.102 9 P CB 0.151 31.840 31.700 -0.019 0.000 1.937 10 L N 3.282 124.508 121.223 0.004 0.000 2.326 10 L HA 0.507 4.846 4.340 -0.002 0.000 0.278 10 L C 0.873 177.746 176.870 0.006 0.000 1.092 10 L CA -0.777 54.065 54.840 0.004 0.000 0.810 10 L CB 1.434 43.497 42.059 0.007 0.000 1.153 10 L HN 0.125 nan 8.230 nan 0.000 0.439 11 V N -0.757 119.160 119.914 0.004 0.000 3.130 11 V HA 0.580 4.699 4.120 -0.002 0.000 0.310 11 V C -0.119 175.980 176.094 0.009 0.000 1.158 11 V CA -0.700 61.605 62.300 0.009 0.000 1.029 11 V CB 1.859 33.687 31.823 0.008 0.000 1.057 11 V HN 0.644 nan 8.190 nan 0.000 0.436 12 T N 4.157 118.719 114.554 0.013 0.000 2.869 12 T HA 0.675 5.024 4.350 -0.002 0.000 0.295 12 T C 0.026 174.734 174.700 0.013 0.000 0.987 12 T CA 0.162 62.269 62.100 0.011 0.000 1.109 12 T CB 0.511 69.386 68.868 0.012 0.000 0.932 12 T HN 0.950 nan 8.240 nan 0.000 0.518 13 I N -0.406 120.169 120.570 0.007 0.000 2.957 13 I HA 0.762 4.931 4.170 -0.002 0.000 0.310 13 I C -0.633 175.484 176.117 0.001 0.000 1.063 13 I CA -1.259 60.045 61.300 0.006 0.000 1.033 13 I CB 2.195 40.196 38.000 0.002 0.000 1.230 13 I HN 0.353 nan 8.210 nan 0.000 0.447 14 K N 4.901 125.302 120.400 0.001 0.000 2.463 14 K HA 0.697 5.016 4.320 -0.002 0.000 0.255 14 K C -1.896 174.697 176.600 -0.011 0.000 0.942 14 K CA -0.661 55.623 56.287 -0.005 0.000 0.814 14 K CB 2.189 34.688 32.500 -0.002 0.000 1.122 14 K HN 0.845 nan 8.250 nan 0.000 0.425 15 I N 2.147 122.704 120.570 -0.022 0.000 2.722 15 I HA 0.345 4.514 4.170 -0.002 0.000 0.292 15 I C 0.396 176.485 176.117 -0.046 0.000 1.267 15 I CA 0.123 61.402 61.300 -0.034 0.000 1.036 15 I CB 1.937 39.912 38.000 -0.042 0.000 1.281 15 I HN 0.864 nan 8.210 nan 0.000 0.423 16 G N 4.298 113.065 108.800 -0.055 0.000 2.187 16 G HA2 -0.156 3.802 3.960 -0.002 0.000 0.261 16 G HA3 -0.156 3.802 3.960 -0.002 0.000 0.261 16 G C 1.093 175.969 174.900 -0.041 0.000 1.000 16 G CA 0.596 45.659 45.100 -0.062 0.000 0.718 16 G HN 2.189 nan 8.290 nan 0.000 0.519 17 G N -2.021 106.762 108.800 -0.029 0.000 2.159 17 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.256 17 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.256 17 G C 0.084 174.973 174.900 -0.020 0.000 0.977 17 G CA 1.085 46.173 45.100 -0.021 0.000 0.652 17 G HN 1.223 nan 8.290 nan 0.000 0.531 18 Q N -0.582 119.204 119.800 -0.023 0.000 2.365 18 Q HA 0.680 5.019 4.340 -0.002 0.000 0.269 18 Q C -0.092 175.898 176.000 -0.017 0.000 1.061 18 Q CA -0.831 54.959 55.803 -0.021 0.000 0.816 18 Q CB 2.169 30.891 28.738 -0.027 0.000 1.325 18 Q HN 0.289 nan 8.270 nan 0.000 0.446 19 L N 2.349 123.564 121.223 -0.013 0.000 2.312 19 L HA 0.507 4.845 4.340 -0.002 0.000 0.281 19 L C -0.237 176.627 176.870 -0.010 0.000 1.070 19 L CA -0.136 54.698 54.840 -0.009 0.000 0.805 19 L CB 0.802 42.858 42.059 -0.005 0.000 1.174 19 L HN 0.473 nan 8.230 nan 0.000 0.434 20 K N 1.856 122.250 120.400 -0.009 0.000 2.509 20 K HA 0.453 4.771 4.320 -0.002 0.000 0.266 20 K C -1.307 175.289 176.600 -0.005 0.000 0.987 20 K CA -1.004 55.277 56.287 -0.009 0.000 0.868 20 K CB 2.224 34.716 32.500 -0.015 0.000 1.421 20 K HN 0.299 nan 8.250 nan 0.000 0.444 21 E N 0.759 120.956 120.200 -0.005 0.000 2.216 21 E HA 0.620 4.969 4.350 -0.002 0.000 0.279 21 E C -1.052 175.545 176.600 -0.005 0.000 0.997 21 E CA -0.497 55.902 56.400 -0.003 0.000 0.817 21 E CB 1.914 31.613 29.700 -0.001 0.000 1.096 21 E HN 0.656 nan 8.360 nan 0.000 0.393 22 A N 2.224 125.042 122.820 -0.004 0.000 2.566 22 A HA 0.584 4.903 4.320 -0.002 0.000 0.292 22 A C -1.553 176.028 177.584 -0.006 0.000 1.112 22 A CA -0.712 51.321 52.037 -0.006 0.000 0.707 22 A CB 1.258 20.254 19.000 -0.007 0.000 1.302 22 A HN 0.403 nan 8.150 nan 0.000 0.409 23 L N 1.195 122.412 121.223 -0.009 0.000 2.272 23 L HA 0.582 4.921 4.340 -0.002 0.000 0.289 23 L C -0.894 175.967 176.870 -0.014 0.000 1.032 23 L CA -0.267 54.566 54.840 -0.011 0.000 0.810 23 L CB 0.656 42.707 42.059 -0.013 0.000 1.205 23 L HN 0.569 nan 8.230 nan 0.000 0.422 24 L N 5.115 126.329 121.223 -0.016 0.000 2.315 24 L HA 0.296 4.635 4.340 -0.002 0.000 0.283 24 L C -0.386 176.471 176.870 -0.022 0.000 1.089 24 L CA -0.020 54.808 54.840 -0.020 0.000 0.833 24 L CB 0.415 42.459 42.059 -0.024 0.000 1.170 24 L HN 0.589 nan 8.230 nan 0.000 0.442 25 D N 1.888 122.275 120.400 -0.021 0.000 2.446 25 D HA 0.096 4.734 4.640 -0.002 0.000 0.251 25 D C 1.171 177.458 176.300 -0.021 0.000 1.137 25 D CA -0.390 53.596 54.000 -0.022 0.000 0.890 25 D CB 1.351 42.138 40.800 -0.022 0.000 1.071 25 D HN 0.575 nan 8.370 nan 0.000 0.528 26 T N -0.327 114.214 114.554 -0.021 0.000 3.051 26 T HA 0.031 4.380 4.350 -0.002 0.000 0.269 26 T C 1.527 176.217 174.700 -0.016 0.000 1.127 26 T CA 0.576 62.666 62.100 -0.016 0.000 1.107 26 T CB 0.101 68.961 68.868 -0.013 0.000 0.898 26 T HN 0.292 nan 8.240 nan 0.000 0.517 27 G N 0.326 109.113 108.800 -0.022 0.000 3.284 27 G HA2 0.558 4.517 3.960 -0.002 0.000 0.236 27 G HA3 0.558 4.517 3.960 -0.002 0.000 0.236 27 G C 0.289 175.175 174.900 -0.024 0.000 1.158 27 G CA -0.066 45.021 45.100 -0.023 0.000 0.774 27 G HN 0.772 nan 8.290 nan 0.000 0.545 28 A N 0.299 123.107 122.820 -0.020 0.000 2.288 28 A HA 0.537 4.856 4.320 -0.002 0.000 0.320 28 A C 0.687 178.265 177.584 -0.010 0.000 1.217 28 A CA -0.520 51.506 52.037 -0.019 0.000 0.840 28 A CB 0.910 19.898 19.000 -0.019 0.000 1.179 28 A HN 0.074 nan 8.150 nan 0.000 0.504 29 D N 0.999 121.395 120.400 -0.007 0.000 2.183 29 D HA -0.046 4.593 4.640 -0.002 0.000 0.203 29 D C -0.024 176.280 176.300 0.007 0.000 0.969 29 D CA 1.409 55.410 54.000 0.002 0.000 0.842 29 D CB 0.303 41.108 40.800 0.007 0.000 0.957 29 D HN 0.633 nan 8.370 nan 0.000 0.484 30 D N -0.274 120.130 120.400 0.007 0.000 2.467 30 D HA 0.268 4.907 4.640 -0.002 0.000 0.245 30 D C -0.298 176.008 176.300 0.010 0.000 1.038 30 D CA -0.317 53.691 54.000 0.014 0.000 1.038 30 D CB 1.577 42.390 40.800 0.022 0.000 1.278 30 D HN -0.272 nan 8.370 nan 0.000 0.564 31 T N 0.532 115.096 114.554 0.017 0.000 2.767 31 T HA 0.460 4.808 4.350 -0.002 0.000 0.284 31 T C -0.239 174.471 174.700 0.017 0.000 0.973 31 T CA -0.525 61.583 62.100 0.013 0.000 0.996 31 T CB 1.010 69.888 68.868 0.016 0.000 0.927 31 T HN 0.058 nan 8.240 nan 0.000 0.456 32 V N 5.286 125.204 119.914 0.007 0.000 2.483 32 V HA 0.513 4.631 4.120 -0.002 0.000 0.297 32 V C -0.638 175.454 176.094 -0.004 0.000 1.027 32 V CA -0.980 61.324 62.300 0.005 0.000 0.855 32 V CB 1.542 33.365 31.823 -0.001 0.000 0.995 32 V HN 0.705 nan 8.190 nan 0.000 0.424 33 I N 2.707 123.273 120.570 -0.006 0.000 2.493 33 I HA 0.453 4.622 4.170 -0.002 0.000 0.298 33 I C 0.618 176.720 176.117 -0.024 0.000 0.998 33 I CA -0.933 60.356 61.300 -0.019 0.000 1.137 33 I CB 1.847 39.829 38.000 -0.029 0.000 1.310 33 I HN 0.709 nan 8.210 nan 0.000 0.445 34 E N 2.433 122.617 120.200 -0.026 0.000 2.467 34 E HA -0.070 4.279 4.350 -0.002 0.000 0.264 34 E C -0.055 176.523 176.600 -0.038 0.000 1.020 34 E CA -0.096 56.288 56.400 -0.028 0.000 0.945 34 E CB 0.433 30.118 29.700 -0.024 0.000 0.942 34 E HN 0.359 nan 8.360 nan 0.000 0.449 35 E N 3.060 123.236 120.200 -0.038 0.000 2.966 35 E HA -0.118 4.231 4.350 -0.002 0.000 0.254 35 E C -0.798 175.770 176.600 -0.052 0.000 0.923 35 E CA 1.005 57.376 56.400 -0.049 0.000 0.960 35 E CB -0.061 29.614 29.700 -0.042 0.000 0.901 35 E HN 0.430 nan 8.360 nan 0.000 0.525 36 M N 1.612 121.171 119.600 -0.069 0.000 2.520 36 M HA 0.423 4.902 4.480 -0.002 0.000 0.280 36 M C -0.920 175.327 176.300 -0.088 0.000 1.232 36 M CA -0.790 54.466 55.300 -0.072 0.000 0.892 36 M CB 1.993 34.546 32.600 -0.079 0.000 1.728 36 M HN 0.031 nan 8.290 nan 0.000 0.475 37 S N 2.442 118.101 115.700 -0.069 0.000 4.120 37 S HA 0.348 4.817 4.470 -0.002 0.000 0.196 37 S C -0.300 174.253 174.600 -0.078 0.000 1.447 37 S CA -0.544 57.623 58.200 -0.055 0.000 0.939 37 S CB -0.781 62.405 63.200 -0.023 0.000 1.496 37 S HN 0.473 nan 8.310 nan 0.000 0.460 38 L N 4.765 125.889 121.223 -0.166 0.000 2.453 38 L HA 0.328 4.666 4.340 -0.002 0.000 0.272 38 L C -1.684 175.118 176.870 -0.113 0.000 1.182 38 L CA -1.502 53.174 54.840 -0.273 0.000 0.858 38 L CB -0.186 41.434 42.059 -0.731 0.000 1.120 38 L HN 0.249 nan 8.230 nan 0.000 0.474 39 P HA 0.557 nan 4.420 nan 0.000 0.279 39 P C -0.198 177.226 177.300 0.206 0.000 1.252 39 P CA -0.054 63.097 63.100 0.085 0.000 0.811 39 P CB 1.186 32.915 31.700 0.048 0.000 1.035 40 G N 0.651 109.605 108.800 0.257 0.000 2.631 40 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.504 40 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.504 40 G C -0.837 174.277 174.900 0.356 0.000 1.306 40 G CA -0.911 44.348 45.100 0.264 0.000 0.897 40 G HN 0.687 nan 8.290 nan 0.000 0.520 41 R N -0.107 120.504 120.500 0.185 0.000 2.582 41 R HA 0.590 4.929 4.340 -0.002 0.000 0.271 41 R C 0.499 176.804 176.300 0.009 0.000 1.078 41 R CA 0.564 56.664 56.100 0.000 0.000 1.127 41 R CB 0.625 30.872 30.300 -0.087 0.000 1.038 41 R HN 0.746 nan 8.270 nan 0.000 0.500 42 W N 0.048 121.192 121.300 -0.260 0.000 2.961 42 W HA 0.534 5.193 4.660 -0.000 0.000 0.368 42 W C -1.561 174.800 176.519 -0.265 0.000 1.213 42 W CA -0.954 56.102 57.345 -0.483 0.000 1.173 42 W CB 0.950 29.746 29.460 -1.106 0.000 1.487 42 W HN 0.361 nan 8.180 nan 0.000 0.585 43 K N 1.952 122.412 120.400 0.100 0.000 2.443 43 K HA 0.459 4.778 4.320 -0.002 0.000 0.252 43 K C -2.703 174.055 176.600 0.262 0.000 0.933 43 K CA -1.706 54.605 56.287 0.041 0.000 0.792 43 K CB 2.661 35.160 32.500 -0.002 0.000 1.185 43 K HN -0.090 nan 8.250 nan 0.000 0.425 44 P HA 0.185 nan 4.420 nan 0.000 0.276 44 P C -0.757 176.623 177.300 0.135 0.000 1.243 44 P CA -0.168 63.096 63.100 0.274 0.000 0.768 44 P CB 0.344 32.183 31.700 0.231 0.000 0.856 45 I N -1.033 119.605 120.570 0.113 0.000 3.279 45 I HA 0.627 4.796 4.170 -0.002 0.000 0.315 45 I C -1.120 175.050 176.117 0.088 0.000 1.187 45 I CA -1.828 59.522 61.300 0.083 0.000 0.953 45 I CB 2.254 40.301 38.000 0.078 0.000 1.279 45 I HN 0.056 nan 8.210 nan 0.000 0.465 46 M N 3.560 123.221 119.600 0.101 0.000 2.393 46 M HA 0.618 5.096 4.480 -0.002 0.000 0.316 46 M C -0.881 175.570 176.300 0.252 0.000 1.087 46 M CA -0.771 54.627 55.300 0.164 0.000 0.937 46 M CB 2.471 35.144 32.600 0.122 0.000 1.668 46 M HN 0.594 nan 8.290 nan 0.000 0.438 47 I N -0.826 119.892 120.570 0.246 0.000 2.740 47 I HA 1.016 5.185 4.170 -0.002 0.000 0.303 47 I C -0.326 175.752 176.117 -0.065 0.000 1.044 47 I CA -0.795 60.598 61.300 0.154 0.000 1.064 47 I CB 2.152 40.179 38.000 0.045 0.000 1.249 47 I HN 0.659 nan 8.210 nan 0.000 0.433 48 G N 1.844 110.365 108.800 -0.466 0.000 2.481 48 G HA2 0.769 4.728 3.960 -0.002 0.000 0.315 48 G HA3 0.769 4.728 3.960 -0.002 0.000 0.315 48 G C -0.761 173.819 174.900 -0.532 0.000 1.231 48 G CA -0.627 43.779 45.100 -1.157 0.000 0.968 48 G HN 1.091 nan 8.290 nan 0.000 0.482 49 G N -0.385 108.143 108.800 -0.453 0.000 3.021 49 G HA2 0.441 4.400 3.960 -0.002 0.000 0.290 49 G HA3 0.441 4.400 3.960 -0.002 0.000 0.290 49 G C 0.427 175.213 174.900 -0.190 0.000 1.291 49 G CA -0.478 44.480 45.100 -0.236 0.000 0.834 49 G HN 0.411 nan 8.290 nan 0.000 0.564 50 I N 1.031 121.532 120.570 -0.116 0.000 2.208 50 I HA 0.004 4.172 4.170 -0.002 0.000 0.245 50 I C 2.532 178.609 176.117 -0.068 0.000 1.097 50 I CA 2.038 63.290 61.300 -0.079 0.000 1.363 50 I CB -0.401 37.566 38.000 -0.055 0.000 1.051 50 I HN 0.516 nan 8.210 nan 0.000 0.413 51 G N -1.202 107.559 108.800 -0.066 0.000 3.434 51 G HA2 0.532 4.491 3.960 -0.002 0.000 0.258 51 G HA3 0.532 4.491 3.960 -0.002 0.000 0.258 51 G C 0.592 175.476 174.900 -0.025 0.000 1.128 51 G CA 0.436 45.515 45.100 -0.035 0.000 0.792 51 G HN 0.753 nan 8.290 nan 0.000 0.539 52 G N -0.562 108.193 108.800 -0.074 0.000 2.250 52 G HA2 0.164 4.123 3.960 -0.002 0.000 0.252 52 G HA3 0.164 4.123 3.960 -0.002 0.000 0.252 52 G C -1.234 173.569 174.900 -0.162 0.000 1.325 52 G CA -1.075 44.024 45.100 -0.001 0.000 1.091 52 G HN 0.164 nan 8.290 nan 0.000 0.476 53 F N 0.740 120.691 119.950 0.002 0.000 2.523 53 F HA 0.845 5.372 4.527 -0.001 0.000 0.329 53 F C 0.916 176.718 175.800 0.003 0.000 1.061 53 F CA -0.441 57.561 58.000 0.003 0.000 0.967 53 F CB 1.950 40.953 39.000 0.005 0.000 1.218 53 F HN 0.650 nan 8.300 nan 0.000 0.480 54 I N -1.240 119.430 120.570 0.166 0.000 2.934 54 I HA 0.606 4.775 4.170 -0.002 0.000 0.306 54 I C -1.510 174.671 176.117 0.106 0.000 1.110 54 I CA -1.238 60.123 61.300 0.102 0.000 1.019 54 I CB 2.420 40.444 38.000 0.040 0.000 1.227 54 I HN 0.411 nan 8.210 nan 0.000 0.434 55 K N 3.641 124.083 120.400 0.070 0.000 2.234 55 K HA 0.650 4.969 4.320 -0.002 0.000 0.282 55 K C -0.622 175.993 176.600 0.025 0.000 1.039 55 K CA -0.664 55.656 56.287 0.056 0.000 0.928 55 K CB 1.874 34.400 32.500 0.044 0.000 1.039 55 K HN 0.581 nan 8.250 nan 0.000 0.470 56 V N -0.529 119.400 119.914 0.025 0.000 3.130 56 V HA 0.556 4.675 4.120 -0.002 0.000 0.310 56 V C -0.918 175.157 176.094 -0.032 0.000 1.158 56 V CA -1.405 60.889 62.300 -0.010 0.000 1.029 56 V CB 1.937 33.770 31.823 0.017 0.000 1.057 56 V HN 0.680 nan 8.190 nan 0.000 0.436 57 R N 1.701 122.127 120.500 -0.123 0.000 2.294 57 R HA 0.492 4.830 4.340 -0.002 0.000 0.319 57 R C -0.550 175.715 176.300 -0.058 0.000 0.984 57 R CA -0.412 55.558 56.100 -0.217 0.000 0.861 57 R CB 1.659 31.466 30.300 -0.822 0.000 1.104 57 R HN 0.886 nan 8.270 nan 0.000 0.451 58 Q N 3.452 123.262 119.800 0.017 0.000 2.303 58 Q HA 0.191 4.529 4.340 -0.002 0.000 0.257 58 Q C -1.440 174.539 176.000 -0.035 0.000 0.941 58 Q CA -0.425 55.405 55.803 0.045 0.000 0.931 58 Q CB 0.709 29.488 28.738 0.068 0.000 1.215 58 Q HN 0.527 nan 8.270 nan 0.000 0.437 59 Y N 2.596 122.969 120.300 0.122 0.000 2.335 59 Y HA 0.297 4.845 4.550 -0.003 0.000 0.338 59 Y C -0.097 175.850 175.900 0.078 0.000 0.977 59 Y CA -0.792 57.381 58.100 0.120 0.000 1.114 59 Y CB 1.462 39.976 38.460 0.090 0.000 1.182 59 Y HN 0.579 nan 8.280 nan 0.000 0.463 60 D N 3.043 123.565 120.400 0.203 0.000 2.294 60 D HA 0.106 4.745 4.640 -0.002 0.000 0.250 60 D C -0.166 176.207 176.300 0.122 0.000 1.058 60 D CA -0.108 53.971 54.000 0.131 0.000 0.950 60 D CB 1.140 41.991 40.800 0.085 0.000 1.158 60 D HN 0.516 nan 8.370 nan 0.000 0.453 61 Q N 0.217 120.068 119.800 0.084 0.000 2.463 61 Q HA -0.170 4.169 4.340 -0.002 0.000 0.299 61 Q C -0.608 175.429 176.000 0.062 0.000 1.353 61 Q CA 0.630 56.472 55.803 0.064 0.000 0.828 61 Q CB -1.098 27.674 28.738 0.058 0.000 1.157 61 Q HN 0.410 nan 8.270 nan 0.000 0.436 62 I N 1.130 121.737 120.570 0.062 0.000 2.353 62 I HA 0.287 4.456 4.170 -0.002 0.000 0.293 62 I C 1.092 177.222 176.117 0.021 0.000 0.992 62 I CA -0.962 60.359 61.300 0.036 0.000 1.268 62 I CB 0.885 38.900 38.000 0.025 0.000 1.387 62 I HN 0.088 nan 8.210 nan 0.000 0.478 63 I N 7.427 128.003 120.570 0.010 0.000 2.416 63 I HA 0.311 4.480 4.170 -0.002 0.000 0.288 63 I C 0.169 176.287 176.117 0.001 0.000 1.051 63 I CA 0.257 61.562 61.300 0.008 0.000 1.375 63 I CB 0.669 38.672 38.000 0.006 0.000 1.407 63 I HN 0.427 nan 8.210 nan 0.000 0.516 64 I N 5.631 126.206 120.570 0.008 0.000 2.692 64 I HA 0.370 4.538 4.170 -0.002 0.000 0.293 64 I C -1.057 175.070 176.117 0.017 0.000 1.200 64 I CA -0.392 60.912 61.300 0.007 0.000 1.036 64 I CB 1.872 39.875 38.000 0.006 0.000 1.258 64 I HN 0.623 nan 8.210 nan 0.000 0.421 65 E N 7.347 127.556 120.200 0.016 0.000 2.166 65 E HA 0.562 4.911 4.350 -0.002 0.000 0.275 65 E C -1.494 175.129 176.600 0.037 0.000 0.941 65 E CA -0.728 55.690 56.400 0.031 0.000 0.784 65 E CB 1.606 31.319 29.700 0.021 0.000 1.115 65 E HN 0.533 nan 8.360 nan 0.000 0.399 66 I N 3.531 124.138 120.570 0.062 0.000 2.411 66 I HA 0.314 4.483 4.170 -0.002 0.000 0.284 66 I C 0.235 176.405 176.117 0.089 0.000 1.012 66 I CA -0.466 60.864 61.300 0.051 0.000 1.119 66 I CB 1.756 39.772 38.000 0.028 0.000 1.261 66 I HN 0.782 nan 8.210 nan 0.000 0.448 67 A N 4.800 127.663 122.820 0.071 0.000 2.704 67 A HA -0.086 4.233 4.320 -0.002 0.000 0.299 67 A C 1.482 179.170 177.584 0.172 0.000 1.507 67 A CA 1.050 53.144 52.037 0.095 0.000 0.776 67 A CB -1.828 17.216 19.000 0.072 0.000 1.027 67 A HN 1.876 nan 8.150 nan 0.000 0.475 68 G N -2.573 106.293 108.800 0.109 0.000 2.176 68 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.253 68 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.253 68 G C -0.116 174.777 174.900 -0.012 0.000 0.979 68 G CA 0.914 46.040 45.100 0.044 0.000 0.641 68 G HN 1.702 nan 8.290 nan 0.000 0.530 69 H N 1.055 120.125 119.070 0.001 0.000 2.504 69 H HA 0.535 5.090 4.556 -0.002 0.000 0.322 69 H C 0.436 175.764 175.328 0.001 0.000 1.055 69 H CA -0.418 55.631 56.048 0.001 0.000 1.231 69 H CB 0.903 30.666 29.762 0.002 0.000 1.417 69 H HN 0.291 nan 8.280 nan 0.000 0.472 70 K N 2.193 122.637 120.400 0.072 0.000 2.350 70 K HA 0.605 4.924 4.320 -0.002 0.000 0.279 70 K C -0.347 176.287 176.600 0.058 0.000 1.027 70 K CA -0.329 55.987 56.287 0.047 0.000 0.969 70 K CB 0.974 33.485 32.500 0.019 0.000 0.954 70 K HN 0.600 nan 8.250 nan 0.000 0.474 71 A N 2.922 125.767 122.820 0.042 0.000 2.593 71 A HA 0.800 5.119 4.320 -0.002 0.000 0.290 71 A C -1.565 176.035 177.584 0.027 0.000 1.126 71 A CA -0.836 51.222 52.037 0.036 0.000 0.695 71 A CB 1.435 20.456 19.000 0.035 0.000 1.290 71 A HN 0.767 nan 8.150 nan 0.000 0.414 72 I N -0.110 120.475 120.570 0.026 0.000 2.649 72 I HA 0.680 4.849 4.170 -0.002 0.000 0.289 72 I C -0.181 175.954 176.117 0.030 0.000 1.222 72 I CA 0.435 61.751 61.300 0.027 0.000 1.046 72 I CB 1.839 39.855 38.000 0.025 0.000 1.272 72 I HN 1.388 nan 8.210 nan 0.000 0.425 73 G N 3.683 112.504 108.800 0.036 0.000 2.428 73 G HA2 0.303 4.262 3.960 -0.002 0.000 0.305 73 G HA3 0.303 4.262 3.960 -0.002 0.000 0.305 73 G C -1.369 173.564 174.900 0.055 0.000 1.260 73 G CA -0.513 44.611 45.100 0.040 0.000 0.853 73 G HN 0.434 nan 8.290 nan 0.000 0.480 74 T N 0.414 115.003 114.554 0.058 0.000 2.832 74 T HA 0.532 4.880 4.350 -0.002 0.000 0.296 74 T C -0.257 174.491 174.700 0.079 0.000 0.968 74 T CA 0.039 62.186 62.100 0.079 0.000 1.107 74 T CB 1.247 70.156 68.868 0.068 0.000 0.916 74 T HN 0.540 nan 8.240 nan 0.000 0.517 75 V N 5.046 125.029 119.914 0.114 0.000 2.588 75 V HA 0.462 4.581 4.120 -0.002 0.000 0.304 75 V C -0.265 175.921 176.094 0.153 0.000 1.042 75 V CA -0.937 61.422 62.300 0.098 0.000 0.877 75 V CB 1.801 33.659 31.823 0.057 0.000 0.996 75 V HN 0.712 nan 8.190 nan 0.000 0.425 76 L N 4.695 125.981 121.223 0.104 0.000 2.309 76 L HA 0.737 5.076 4.340 -0.002 0.000 0.282 76 L C -0.691 176.227 176.870 0.081 0.000 1.036 76 L CA -0.790 54.113 54.840 0.105 0.000 0.806 76 L CB 1.761 43.858 42.059 0.063 0.000 1.220 76 L HN 0.323 nan 8.230 nan 0.000 0.429 77 V N 1.601 121.567 119.914 0.087 0.000 2.588 77 V HA 0.957 5.076 4.120 -0.002 0.000 0.304 77 V C 0.274 176.354 176.094 -0.023 0.000 1.042 77 V CA -0.255 62.061 62.300 0.027 0.000 0.877 77 V CB 1.480 33.325 31.823 0.037 0.000 0.996 77 V HN 1.023 nan 8.190 nan 0.000 0.425 78 G N 4.826 113.607 108.800 -0.032 0.000 2.321 78 G HA2 0.413 4.372 3.960 -0.002 0.000 0.296 78 G HA3 0.413 4.372 3.960 -0.002 0.000 0.296 78 G C -3.193 171.691 174.900 -0.028 0.000 1.287 78 G CA -0.520 44.556 45.100 -0.039 0.000 0.846 78 G HN 0.403 nan 8.290 nan 0.000 0.508 79 P HA 0.197 nan 4.420 nan 0.000 0.225 79 P C 0.290 177.581 177.300 -0.014 0.000 1.768 79 P CA 0.289 63.379 63.100 -0.017 0.000 0.943 79 P CB -0.103 31.590 31.700 -0.012 0.000 1.936 80 T N 2.096 116.640 114.554 -0.016 0.000 2.910 80 T HA 0.250 4.598 4.350 -0.002 0.000 0.293 80 T C -1.051 173.639 174.700 -0.016 0.000 1.015 80 T CA -1.801 60.289 62.100 -0.017 0.000 1.094 80 T CB 0.580 69.438 68.868 -0.017 0.000 0.968 80 T HN 0.098 nan 8.240 nan 0.000 0.521 81 P HA 0.147 nan 4.420 nan 0.000 0.231 81 P C -0.289 177.003 177.300 -0.014 0.000 1.168 81 P CA 0.286 63.377 63.100 -0.014 0.000 0.779 81 P CB 0.272 31.963 31.700 -0.014 0.000 0.844 82 V N 0.668 120.573 119.914 -0.015 0.000 2.888 82 V HA 0.252 4.371 4.120 -0.002 0.000 0.309 82 V C -0.284 175.801 176.094 -0.015 0.000 1.114 82 V CA -1.018 61.273 62.300 -0.014 0.000 0.940 82 V CB 2.052 33.866 31.823 -0.014 0.000 1.021 82 V HN -0.090 nan 8.190 nan 0.000 0.426 83 N N 3.536 122.227 118.700 -0.014 0.000 2.475 83 N HA 0.446 5.185 4.740 -0.002 0.000 0.267 83 N C -0.790 174.712 175.510 -0.013 0.000 1.169 83 N CA 0.197 53.239 53.050 -0.014 0.000 0.947 83 N CB 1.216 39.695 38.487 -0.014 0.000 1.061 83 N HN 0.549 nan 8.380 nan 0.000 0.466 84 I N 3.362 123.925 120.570 -0.012 0.000 2.418 84 I HA 0.289 4.458 4.170 -0.002 0.000 0.287 84 I C -0.218 175.894 176.117 -0.009 0.000 1.008 84 I CA -0.705 60.588 61.300 -0.012 0.000 1.104 84 I CB 1.635 39.626 38.000 -0.016 0.000 1.264 84 I HN 0.165 nan 8.210 nan 0.000 0.438 85 I N 5.502 126.067 120.570 -0.010 0.000 2.304 85 I HA 0.402 4.571 4.170 -0.002 0.000 0.291 85 I C 0.835 176.946 176.117 -0.009 0.000 1.018 85 I CA 0.039 61.334 61.300 -0.007 0.000 1.260 85 I CB 0.630 38.625 38.000 -0.009 0.000 1.390 85 I HN 0.621 nan 8.210 nan 0.000 0.475 86 G N 5.730 114.528 108.800 -0.004 0.000 2.613 86 G HA2 0.420 4.379 3.960 -0.002 0.000 0.303 86 G HA3 0.420 4.379 3.960 -0.002 0.000 0.303 86 G C 0.831 175.728 174.900 -0.004 0.000 1.312 86 G CA -0.541 44.556 45.100 -0.005 0.000 1.036 86 G HN 0.566 nan 8.290 nan 0.000 0.513 87 R N 0.120 120.618 120.500 -0.003 0.000 2.120 87 R HA -0.124 4.215 4.340 -0.002 0.000 0.234 87 R C 2.382 178.683 176.300 0.002 0.000 1.123 87 R CA 1.409 57.507 56.100 -0.002 0.000 0.975 87 R CB -0.181 30.119 30.300 -0.001 0.000 0.866 87 R HN 0.694 nan 8.270 nan 0.000 0.446 88 N N 1.326 120.030 118.700 0.007 0.000 2.205 88 N HA -0.195 4.544 4.740 -0.002 0.000 0.186 88 N C 1.498 177.015 175.510 0.011 0.000 1.015 88 N CA 1.487 54.544 53.050 0.012 0.000 0.862 88 N CB -0.212 38.286 38.487 0.018 0.000 0.986 88 N HN 0.307 nan 8.380 nan 0.000 0.429 89 L N -0.722 120.506 121.223 0.008 0.000 2.470 89 L HA 0.262 4.601 4.340 -0.002 0.000 0.219 89 L C 2.527 179.396 176.870 -0.003 0.000 1.071 89 L CA 0.036 54.881 54.840 0.007 0.000 0.850 89 L CB -0.147 41.918 42.059 0.009 0.000 1.040 89 L HN -0.022 nan 8.230 nan 0.000 0.475 90 M N 0.175 119.769 119.600 -0.010 0.000 2.229 90 M HA -0.143 4.336 4.480 -0.002 0.000 0.264 90 M C 2.412 178.698 176.300 -0.023 0.000 1.063 90 M CA 2.126 57.412 55.300 -0.024 0.000 1.114 90 M CB -0.573 32.012 32.600 -0.025 0.000 1.387 90 M HN 0.406 nan 8.290 nan 0.000 0.420 91 T N -1.460 113.087 114.554 -0.011 0.000 2.759 91 T HA -0.198 4.151 4.350 -0.002 0.000 0.269 91 T C 1.597 176.294 174.700 -0.004 0.000 1.042 91 T CA 1.209 63.305 62.100 -0.008 0.000 1.140 91 T CB -0.484 68.383 68.868 -0.001 0.000 0.864 91 T HN 0.501 nan 8.240 nan 0.000 0.455 92 Q N 0.980 120.781 119.800 0.002 0.000 2.297 92 Q HA 0.138 4.477 4.340 -0.002 0.000 0.204 92 Q C 2.256 178.267 176.000 0.018 0.000 0.962 92 Q CA 1.139 56.950 55.803 0.013 0.000 0.879 92 Q CB -0.450 28.300 28.738 0.020 0.000 0.947 92 Q HN 0.862 nan 8.270 nan 0.000 0.462 93 I N -4.313 116.251 120.570 -0.010 0.000 3.928 93 I HA 0.413 4.582 4.170 -0.002 0.000 0.335 93 I C 0.762 176.827 176.117 -0.086 0.000 1.325 93 I CA 0.320 61.594 61.300 -0.043 0.000 1.107 93 I CB 0.154 38.080 38.000 -0.123 0.000 1.014 93 I HN 0.105 nan 8.210 nan 0.000 0.400 94 G N 1.773 110.547 108.800 -0.043 0.000 2.160 94 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.244 94 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.244 94 G C 0.302 175.168 174.900 -0.056 0.000 1.022 94 G CA 0.038 45.116 45.100 -0.036 0.000 0.741 94 G HN 0.941 nan 8.290 nan 0.000 0.508 95 A N 0.056 122.837 122.820 -0.065 0.000 2.354 95 A HA 0.869 5.187 4.320 -0.002 0.000 0.269 95 A C 0.750 178.312 177.584 -0.036 0.000 1.109 95 A CA 0.955 52.954 52.037 -0.062 0.000 0.800 95 A CB 0.652 19.611 19.000 -0.068 0.000 1.045 95 A HN 1.773 nan 8.150 nan 0.000 0.489 96 T N -0.066 114.470 114.554 -0.030 0.000 2.906 96 T HA 0.677 5.025 4.350 -0.002 0.000 0.295 96 T C -0.498 174.200 174.700 -0.005 0.000 1.075 96 T CA -0.709 61.380 62.100 -0.017 0.000 1.005 96 T CB 0.905 69.760 68.868 -0.022 0.000 1.136 96 T HN 0.426 nan 8.240 nan 0.000 0.498 97 L N 1.812 123.044 121.223 0.015 0.000 2.307 97 L HA 0.575 4.914 4.340 -0.002 0.000 0.282 97 L C -0.550 176.353 176.870 0.055 0.000 1.051 97 L CA -0.803 54.071 54.840 0.057 0.000 0.804 97 L CB 1.124 43.247 42.059 0.107 0.000 1.197 97 L HN 0.739 nan 8.230 nan 0.000 0.431 98 N N 3.326 122.080 118.700 0.089 0.000 2.371 98 N HA 0.709 5.448 4.740 -0.002 0.000 0.291 98 N C -1.201 174.402 175.510 0.156 0.000 1.053 98 N CA -0.479 52.585 53.050 0.023 0.000 0.870 98 N CB 1.853 40.337 38.487 -0.005 0.000 1.503 98 N HN 0.385 nan 8.380 nan 0.000 0.485 99 F N 0.000 119.930 119.950 -0.034 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.044 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574