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 1a8k_1_D DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGHK 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 0.000 177.304 177.300 0.007 0.000 1.155 1 P CA 0.000 63.108 63.100 0.014 0.000 0.800 1 P CB 0.000 31.704 31.700 0.007 0.000 0.726 2 Q N 1.597 121.406 119.800 0.015 0.000 2.558 2 Q HA 0.266 nan 4.340 nan 0.000 0.252 2 Q C -0.938 175.074 176.000 0.021 0.000 1.015 2 Q CA 0.223 56.036 55.803 0.017 0.000 0.720 2 Q CB 0.417 29.171 28.738 0.026 0.000 1.215 2 Q HN 0.132 8.414 8.270 0.021 0.000 0.500 3 I N 5.013 125.588 120.570 0.008 0.000 2.416 3 I HA 0.064 nan 4.170 nan 0.000 0.288 3 I C 0.312 176.429 176.117 0.001 0.000 1.051 3 I CA -0.123 61.181 61.300 0.006 0.000 1.375 3 I CB -0.336 37.657 38.000 -0.012 0.000 1.407 3 I HN 0.051 8.260 8.210 -0.002 0.000 0.516 4 T N 3.761 118.326 114.554 0.019 0.000 2.897 4 T HA 0.303 nan 4.350 nan 0.000 0.278 4 T C 0.156 174.795 174.700 -0.102 0.000 0.981 4 T CA -1.315 60.776 62.100 -0.014 0.000 0.973 4 T CB 1.612 70.553 68.868 0.122 0.000 1.092 4 T HN 0.082 8.350 8.240 0.046 0.000 0.543 5 L N -1.153 119.888 121.223 -0.304 0.000 3.017 5 L HA 0.341 nan 4.340 nan 0.000 0.255 5 L C -0.062 176.567 176.870 -0.402 0.000 1.247 5 L CA 0.147 54.797 54.840 -0.317 0.000 1.038 5 L CB -0.387 41.491 42.059 -0.301 0.000 1.380 5 L HN 0.499 8.464 8.230 -0.442 0.000 0.548 6 W N -0.467 120.827 121.300 -0.009 0.000 2.825 6 W HA -0.172 nan 4.660 nan 0.000 0.243 6 W C 0.232 176.745 176.519 -0.010 0.000 1.293 6 W CA 0.799 58.139 57.345 -0.008 0.000 1.403 6 W CB 0.255 29.712 29.460 -0.005 0.000 1.134 6 W HN 0.103 8.183 8.180 -0.167 0.000 0.666 7 K N -1.386 119.073 120.400 0.098 0.000 2.512 7 K HA 0.229 nan 4.320 nan 0.000 0.263 7 K C -1.463 175.141 176.600 0.007 0.000 0.966 7 K CA -1.490 54.836 56.287 0.065 0.000 0.851 7 K CB 2.657 35.206 32.500 0.082 0.000 1.395 7 K HN -0.903 7.306 8.250 0.037 0.063 0.440 8 R N 1.909 122.409 120.500 -0.001 0.000 2.484 8 R HA 0.019 nan 4.340 nan 0.000 0.293 8 R C -1.571 174.719 176.300 -0.016 0.000 1.023 8 R CA -1.211 54.877 56.100 -0.019 0.000 1.037 8 R CB -0.528 29.763 30.300 -0.015 0.000 0.951 8 R HN 0.248 8.524 8.270 0.010 0.000 0.418 9 P HA -0.081 nan 4.420 nan 0.000 0.259 9 P C -1.683 175.606 177.300 -0.019 0.000 1.635 9 P CA -0.188 62.898 63.100 -0.023 0.000 1.199 9 P CB -0.465 31.213 31.700 -0.036 0.000 1.850 10 L N 3.227 124.444 121.223 -0.010 0.000 2.331 10 L HA 0.571 nan 4.340 nan 0.000 0.278 10 L C 0.096 176.962 176.870 -0.007 0.000 1.106 10 L CA -0.713 54.121 54.840 -0.009 0.000 0.824 10 L CB 0.020 42.076 42.059 -0.005 0.000 1.142 10 L HN -0.239 7.963 8.230 -0.004 0.025 0.443 11 V N 5.799 125.707 119.914 -0.010 0.000 2.864 11 V HA 0.393 nan 4.120 nan 0.000 0.314 11 V C -1.238 174.854 176.094 -0.004 0.000 1.073 11 V CA -1.681 60.615 62.300 -0.006 0.000 0.956 11 V CB 4.800 36.615 31.823 -0.013 0.000 1.023 11 V HN 0.543 8.725 8.190 -0.013 0.000 0.435 12 T N 5.703 120.258 114.554 0.002 0.000 2.837 12 T HA 0.674 nan 4.350 nan 0.000 0.285 12 T C -1.312 173.390 174.700 0.003 0.000 0.984 12 T CA -0.106 61.995 62.100 0.001 0.000 1.049 12 T CB -0.025 68.846 68.868 0.005 0.000 0.947 12 T HN 0.439 8.683 8.240 0.006 0.000 0.472 13 I N -1.079 119.489 120.570 -0.002 0.000 2.608 13 I HA 0.875 nan 4.170 nan 0.000 0.295 13 I C -2.551 173.563 176.117 -0.005 0.000 1.049 13 I CA -2.183 59.116 61.300 -0.001 0.000 1.063 13 I CB 3.199 41.194 38.000 -0.008 0.000 1.248 13 I HN 0.991 9.086 8.210 -0.006 0.112 0.424 14 K N 5.300 125.699 120.400 -0.002 0.000 2.263 14 K HA 0.449 nan 4.320 nan 0.000 0.272 14 K C -2.081 174.511 176.600 -0.013 0.000 1.033 14 K CA -1.005 55.278 56.287 -0.007 0.000 0.884 14 K CB 2.082 34.581 32.500 -0.002 0.000 1.107 14 K HN 0.197 8.450 8.250 0.005 0.000 0.460 15 I N 6.728 127.284 120.570 -0.024 0.000 2.411 15 I HA 0.240 nan 4.170 nan 0.000 0.284 15 I C -0.779 175.311 176.117 -0.045 0.000 1.012 15 I CA -1.858 59.420 61.300 -0.037 0.000 1.119 15 I CB 1.736 39.706 38.000 -0.050 0.000 1.261 15 I HN 0.639 8.722 8.210 -0.025 0.112 0.448 16 G N 10.263 119.040 108.800 -0.039 0.000 2.314 16 G HA2 -0.406 nan 3.960 nan 0.000 0.292 16 G HA3 -0.406 nan 3.960 nan 0.000 0.292 16 G C 0.159 175.043 174.900 -0.027 0.000 1.059 16 G CA 0.765 45.842 45.100 -0.038 0.000 0.982 16 G HN 0.938 9.210 8.290 -0.030 0.000 0.505 17 G N -2.639 106.150 108.800 -0.018 0.000 2.184 17 G HA2 -0.471 nan 3.960 nan 0.000 0.264 17 G HA3 -0.471 nan 3.960 nan 0.000 0.264 17 G C -0.306 174.584 174.900 -0.016 0.000 0.975 17 G CA -0.006 45.086 45.100 -0.013 0.000 0.642 17 G HN 0.305 8.586 8.290 -0.015 0.000 0.536 18 Q N -1.080 118.707 119.800 -0.022 0.000 2.306 18 Q HA 0.240 nan 4.340 nan 0.000 0.269 18 Q C -1.499 174.490 176.000 -0.019 0.000 1.053 18 Q CA -1.519 54.271 55.803 -0.022 0.000 0.879 18 Q CB 3.010 31.730 28.738 -0.030 0.000 1.344 18 Q HN -0.406 7.644 8.270 -0.027 0.204 0.464 19 L N -0.107 121.105 121.223 -0.017 0.000 2.346 19 L HA 0.640 nan 4.340 nan 0.000 0.274 19 L C -1.237 175.623 176.870 -0.017 0.000 1.007 19 L CA -0.842 53.990 54.840 -0.013 0.000 0.818 19 L CB 2.390 44.444 42.059 -0.008 0.000 1.284 19 L HN 0.115 8.335 8.230 -0.017 0.000 0.424 20 K N 0.799 121.189 120.400 -0.016 0.000 2.617 20 K HA 0.272 nan 4.320 nan 0.000 0.293 20 K C -2.259 174.332 176.600 -0.015 0.000 1.034 20 K CA -1.161 55.115 56.287 -0.018 0.000 0.884 20 K CB 4.386 36.871 32.500 -0.026 0.000 1.541 20 K HN 0.652 8.894 8.250 -0.013 0.000 0.409 21 E N -1.116 119.074 120.200 -0.016 0.000 2.248 21 E HA 0.682 nan 4.350 nan 0.000 0.272 21 E C -1.060 175.528 176.600 -0.019 0.000 1.008 21 E CA -1.203 55.189 56.400 -0.014 0.000 0.856 21 E CB 1.738 31.430 29.700 -0.013 0.000 1.120 21 E HN 0.266 8.615 8.360 -0.018 0.000 0.397 22 A N -0.159 122.650 122.820 -0.018 0.000 2.612 22 A HA 0.544 nan 4.320 nan 0.000 0.293 22 A C -2.823 174.748 177.584 -0.022 0.000 1.075 22 A CA -0.842 51.182 52.037 -0.022 0.000 0.680 22 A CB 3.628 22.615 19.000 -0.022 0.000 1.279 22 A HN 0.230 8.371 8.150 -0.015 0.000 0.411 23 L N -0.550 120.658 121.223 -0.025 0.000 2.322 23 L HA 0.822 nan 4.340 nan 0.000 0.281 23 L C -1.802 175.050 176.870 -0.030 0.000 1.014 23 L CA -1.777 53.047 54.840 -0.027 0.000 0.815 23 L CB 3.655 45.697 42.059 -0.029 0.000 1.247 23 L HN -0.042 8.172 8.230 -0.027 0.000 0.421 24 L N 6.436 127.640 121.223 -0.032 0.000 2.385 24 L HA 0.168 nan 4.340 nan 0.000 0.281 24 L C -1.089 175.757 176.870 -0.040 0.000 1.106 24 L CA 0.475 55.294 54.840 -0.036 0.000 0.856 24 L CB -0.670 41.365 42.059 -0.039 0.000 1.186 24 L HN 0.201 8.412 8.230 -0.031 0.000 0.453 25 D N 5.923 126.300 120.400 -0.038 0.000 2.505 25 D HA 0.221 nan 4.640 nan 0.000 0.250 25 D C 0.199 176.475 176.300 -0.039 0.000 1.164 25 D CA -1.025 52.950 54.000 -0.041 0.000 0.870 25 D CB 2.425 43.201 40.800 -0.040 0.000 1.160 25 D HN 0.112 8.461 8.370 -0.035 0.000 0.549 26 T N 0.498 115.027 114.554 -0.043 0.000 3.100 26 T HA 0.170 nan 4.350 nan 0.000 0.253 26 T C 0.881 175.557 174.700 -0.040 0.000 1.118 26 T CA 0.530 62.607 62.100 -0.039 0.000 1.058 26 T CB -0.243 68.600 68.868 -0.042 0.000 0.953 26 T HN 0.492 8.703 8.240 -0.048 0.000 0.515 27 G N 1.692 110.465 108.800 -0.045 0.000 3.284 27 G HA2 0.132 nan 3.960 nan 0.000 0.236 27 G HA3 0.132 nan 3.960 nan 0.000 0.236 27 G C -1.632 173.242 174.900 -0.043 0.000 1.158 27 G CA -0.685 44.388 45.100 -0.045 0.000 0.774 27 G HN -0.200 8.254 8.290 -0.047 -0.192 0.545 28 A N 0.088 122.884 122.820 -0.039 0.000 2.355 28 A HA 0.372 nan 4.320 nan 0.000 0.317 28 A C -0.900 176.666 177.584 -0.029 0.000 1.094 28 A CA -1.349 50.665 52.037 -0.038 0.000 0.764 28 A CB 2.050 21.027 19.000 -0.038 0.000 1.230 28 A HN -0.872 7.181 8.150 -0.037 0.076 0.448 29 D N 1.893 122.277 120.400 -0.027 0.000 2.213 29 D HA -0.112 nan 4.640 nan 0.000 0.205 29 D C -0.209 176.085 176.300 -0.011 0.000 0.961 29 D CA 2.141 56.131 54.000 -0.017 0.000 0.853 29 D CB 0.551 41.343 40.800 -0.013 0.000 0.967 29 D HN 0.476 8.827 8.370 -0.032 0.000 0.496 30 D N -3.885 116.507 120.400 -0.013 0.000 2.654 30 D HA 0.199 nan 4.640 nan 0.000 0.255 30 D C -0.789 175.505 176.300 -0.009 0.000 1.101 30 D CA -0.944 53.053 54.000 -0.005 0.000 1.116 30 D CB 3.103 43.904 40.800 0.002 0.000 1.348 30 D HN -0.536 7.822 8.370 -0.020 0.000 0.609 31 T N 1.526 116.079 114.554 -0.002 0.000 2.770 31 T HA 0.215 nan 4.350 nan 0.000 0.283 31 T C -2.051 172.645 174.700 -0.007 0.000 0.988 31 T CA -0.252 61.843 62.100 -0.007 0.000 0.957 31 T CB 1.150 70.016 68.868 -0.003 0.000 0.930 31 T HN 0.333 8.577 8.240 0.007 0.000 0.443 32 V N 8.193 128.097 119.914 -0.018 0.000 2.378 32 V HA 0.836 nan 4.120 nan 0.000 0.288 32 V C -2.228 173.847 176.094 -0.032 0.000 1.016 32 V CA -2.039 60.248 62.300 -0.022 0.000 0.840 32 V CB 2.096 33.904 31.823 -0.024 0.000 0.994 32 V HN 0.101 8.277 8.190 -0.022 0.000 0.431 33 I N 9.216 129.762 120.570 -0.040 0.000 2.412 33 I HA 0.628 nan 4.170 nan 0.000 0.296 33 I C -0.491 175.588 176.117 -0.063 0.000 0.987 33 I CA -3.540 57.727 61.300 -0.055 0.000 1.180 33 I CB 1.080 39.037 38.000 -0.073 0.000 1.340 33 I HN 0.801 8.989 8.210 -0.037 0.000 0.455 34 E N 7.277 127.442 120.200 -0.059 0.000 2.455 34 E HA -0.119 nan 4.350 nan 0.000 0.259 34 E C -0.689 175.864 176.600 -0.078 0.000 1.245 34 E CA 0.390 56.755 56.400 -0.059 0.000 1.013 34 E CB 0.245 29.916 29.700 -0.049 0.000 0.978 34 E HN 0.590 9.319 8.360 -0.053 -0.400 0.479 35 E N -0.929 119.226 120.200 -0.075 0.000 2.417 35 E HA -0.111 nan 4.350 nan 0.000 0.261 35 E C -0.854 175.689 176.600 -0.095 0.000 1.000 35 E CA 1.347 57.692 56.400 -0.093 0.000 0.919 35 E CB 0.063 29.718 29.700 -0.075 0.000 0.955 35 E HN 0.170 8.493 8.360 -0.061 0.000 0.455 36 M N -1.404 118.120 119.600 -0.127 0.000 2.732 36 M HA 0.193 nan 4.480 nan 0.000 0.272 36 M C -1.368 174.843 176.300 -0.148 0.000 1.203 36 M CA -0.823 54.405 55.300 -0.120 0.000 0.841 36 M CB 2.965 35.493 32.600 -0.120 0.000 1.685 36 M HN -0.348 7.846 8.290 -0.159 0.000 0.492 37 S N 2.194 117.831 115.700 -0.105 0.000 2.430 37 S HA 0.050 nan 4.470 nan 0.000 0.282 37 S C -1.167 173.360 174.600 -0.122 0.000 1.186 37 S CA 0.580 58.732 58.200 -0.080 0.000 1.060 37 S CB -0.001 63.179 63.200 -0.032 0.000 0.966 37 S HN 0.157 8.418 8.310 -0.081 0.000 0.501 38 L N 7.157 128.275 121.223 -0.174 0.000 2.381 38 L HA 0.343 nan 4.340 nan 0.000 0.274 38 L C -2.592 174.290 176.870 0.020 0.000 0.988 38 L CA -3.548 51.146 54.840 -0.244 0.000 0.824 38 L CB 2.264 43.876 42.059 -0.744 0.000 1.263 38 L HN -0.012 8.133 8.230 -0.142 0.000 0.410 39 P HA 0.058 nan 4.420 nan 0.000 0.271 39 P C -1.214 176.254 177.300 0.279 0.000 1.220 39 P CA -0.146 63.054 63.100 0.165 0.000 0.768 39 P CB 0.400 32.154 31.700 0.090 0.000 0.848 40 G N 1.554 110.531 108.800 0.295 0.000 2.347 40 G HA2 -0.204 nan 3.960 nan 0.000 0.477 40 G HA3 -0.204 nan 3.960 nan 0.000 0.477 40 G C -2.744 172.285 174.900 0.216 0.000 1.349 40 G CA -0.813 44.439 45.100 0.254 0.000 1.000 40 G HN -0.281 8.168 8.290 0.266 0.000 0.605 41 R N -0.706 119.818 120.500 0.039 0.000 2.553 41 R HA 0.312 nan 4.340 nan 0.000 0.263 41 R C -0.721 175.454 176.300 -0.209 0.000 1.066 41 R CA -1.376 54.648 56.100 -0.127 0.000 1.135 41 R CB 1.383 31.578 30.300 -0.175 0.000 1.148 41 R HN 0.169 8.459 8.270 0.034 0.000 0.558 42 W N -0.766 120.333 121.300 -0.335 0.000 3.372 42 W HA 0.304 nan 4.660 nan 0.000 0.315 42 W C -1.838 174.549 176.519 -0.219 0.000 1.223 42 W CA -1.452 55.633 57.345 -0.434 0.000 1.202 42 W CB 1.862 30.842 29.460 -0.801 0.000 1.367 42 W HN 0.084 7.771 8.180 -0.822 0.000 0.531 43 K N 0.675 121.135 120.400 0.100 0.000 2.182 43 K HA 0.554 nan 4.320 nan 0.000 0.262 43 K C -2.068 174.669 176.600 0.229 0.000 0.957 43 K CA -3.864 52.472 56.287 0.082 0.000 0.842 43 K CB 0.058 32.569 32.500 0.019 0.000 1.099 43 K HN 0.014 8.316 8.250 0.088 0.000 0.438 44 P HA 0.402 nan 4.420 nan 0.000 0.286 44 P C -1.404 175.973 177.300 0.128 0.000 1.269 44 P CA -0.573 62.663 63.100 0.227 0.000 0.787 44 P CB 0.582 32.428 31.700 0.243 0.000 0.920 45 K N 3.056 123.521 120.400 0.109 0.000 2.378 45 K HA 0.470 nan 4.320 nan 0.000 0.244 45 K C -1.941 174.718 176.600 0.098 0.000 1.039 45 K CA -2.250 54.091 56.287 0.091 0.000 0.863 45 K CB 3.684 36.232 32.500 0.081 0.000 1.326 45 K HN 0.832 9.148 8.250 0.111 0.000 0.460 46 M N 0.408 120.080 119.600 0.121 0.000 2.326 46 M HA 0.598 nan 4.480 nan 0.000 0.306 46 M C -1.333 175.083 176.300 0.194 0.000 1.054 46 M CA -1.462 53.945 55.300 0.179 0.000 0.922 46 M CB 2.449 35.193 32.600 0.240 0.000 1.632 46 M HN 0.070 8.430 8.290 0.118 0.000 0.436 47 I N 0.449 121.086 120.570 0.111 0.000 2.603 47 I HA 0.560 nan 4.170 nan 0.000 0.300 47 I C -1.893 174.057 176.117 -0.279 0.000 1.017 47 I CA -2.136 59.150 61.300 -0.025 0.000 1.098 47 I CB 3.493 41.467 38.000 -0.043 0.000 1.279 47 I HN 0.881 9.151 8.210 0.100 0.000 0.437 48 G N 0.825 109.309 108.800 -0.526 0.000 2.434 48 G HA2 0.664 nan 3.960 nan 0.000 0.330 48 G HA3 0.664 nan 3.960 nan 0.000 0.330 48 G C -1.338 173.278 174.900 -0.474 0.000 1.155 48 G CA -1.239 43.271 45.100 -0.983 0.000 0.917 48 G HN 0.225 8.328 8.290 -0.312 0.000 0.493 49 G N -1.195 107.358 108.800 -0.412 0.000 2.749 49 G HA2 0.353 nan 3.960 nan 0.000 0.300 49 G HA3 0.353 nan 3.960 nan 0.000 0.300 49 G C 0.608 175.415 174.900 -0.155 0.000 1.352 49 G CA -0.255 44.715 45.100 -0.215 0.000 0.789 49 G HN -0.052 7.840 8.290 -0.517 0.088 0.509 50 I N -0.415 120.097 120.570 -0.097 0.000 2.361 50 I HA -0.129 nan 4.170 nan 0.000 0.251 50 I C 1.251 177.340 176.117 -0.047 0.000 1.133 50 I CA 1.626 62.888 61.300 -0.064 0.000 1.413 50 I CB 0.054 38.025 38.000 -0.048 0.000 1.073 50 I HN 0.244 8.398 8.210 -0.092 0.000 0.424 51 G N -4.251 104.520 108.800 -0.049 0.000 3.159 51 G HA2 0.172 nan 3.960 nan 0.000 0.232 51 G HA3 0.172 nan 3.960 nan 0.000 0.232 51 G C -0.903 173.995 174.900 -0.004 0.000 1.116 51 G CA -0.972 44.115 45.100 -0.022 0.000 0.767 51 G HN 0.034 8.258 8.290 -0.065 0.027 0.547 52 G N -0.416 108.362 108.800 -0.036 0.000 2.292 52 G HA2 -0.085 nan 3.960 nan 0.000 0.194 52 G HA3 -0.085 nan 3.960 nan 0.000 0.194 52 G C -2.738 172.094 174.900 -0.114 0.000 1.329 52 G CA -0.427 44.693 45.100 0.033 0.000 1.100 52 G HN -0.597 7.516 8.290 -0.097 0.119 0.470 53 F N 0.528 120.477 119.950 -0.000 0.000 2.556 53 F HA 0.844 nan 4.527 nan 0.000 0.327 53 F C -0.456 175.344 175.800 0.001 0.000 1.059 53 F CA -1.759 56.242 58.000 0.001 0.000 0.953 53 F CB 3.588 42.591 39.000 0.004 0.000 1.227 53 F HN -0.261 8.237 8.300 0.329 0.000 0.478 54 I N -3.296 117.364 120.570 0.150 0.000 2.752 54 I HA 0.497 nan 4.170 nan 0.000 0.295 54 I C -2.504 173.670 176.117 0.095 0.000 1.219 54 I CA -1.275 60.080 61.300 0.091 0.000 1.030 54 I CB 4.314 42.329 38.000 0.026 0.000 1.259 54 I HN 0.681 8.970 8.210 0.132 0.000 0.423 55 K N 5.710 126.154 120.400 0.074 0.000 2.218 55 K HA 0.486 nan 4.320 nan 0.000 0.276 55 K C -1.379 175.243 176.600 0.037 0.000 1.022 55 K CA -0.091 56.236 56.287 0.068 0.000 0.946 55 K CB 0.922 33.459 32.500 0.062 0.000 1.000 55 K HN -0.109 8.177 8.250 0.061 0.000 0.468 56 V N -1.388 118.550 119.914 0.040 0.000 3.012 56 V HA 0.641 nan 4.120 nan 0.000 0.307 56 V C -1.711 174.397 176.094 0.023 0.000 1.166 56 V CA -2.587 59.720 62.300 0.012 0.000 0.974 56 V CB 4.215 36.050 31.823 0.020 0.000 1.040 56 V HN 0.915 9.143 8.190 0.063 0.000 0.428 57 R N 0.325 120.802 120.500 -0.039 0.000 2.390 57 R HA 0.392 nan 4.340 nan 0.000 0.291 57 R C -1.221 175.143 176.300 0.106 0.000 1.070 57 R CA -1.090 54.985 56.100 -0.043 0.000 1.014 57 R CB 0.857 30.902 30.300 -0.425 0.000 1.007 57 R HN 0.187 8.411 8.270 -0.076 0.000 0.466 58 Q N 3.097 122.960 119.800 0.104 0.000 2.372 58 Q HA 0.381 nan 4.340 nan 0.000 0.259 58 Q C -1.240 174.768 176.000 0.014 0.000 0.993 58 Q CA -1.150 54.715 55.803 0.104 0.000 0.854 58 Q CB 1.991 30.779 28.738 0.083 0.000 1.231 58 Q HN 0.379 8.643 8.270 0.155 0.100 0.462 59 Y N 7.137 127.487 120.300 0.083 0.000 2.342 59 Y HA 0.179 nan 4.550 nan 0.000 0.334 59 Y C -1.279 174.656 175.900 0.059 0.000 1.067 59 Y CA -0.850 57.301 58.100 0.085 0.000 1.128 59 Y CB 1.547 40.043 38.460 0.061 0.000 1.200 59 Y HN 0.610 9.149 8.280 0.432 0.000 0.464 60 D N 1.569 122.070 120.400 0.168 0.000 2.340 60 D HA 0.162 nan 4.640 nan 0.000 0.243 60 D C -0.527 175.835 176.300 0.103 0.000 0.988 60 D CA -1.106 52.958 54.000 0.108 0.000 0.959 60 D CB 2.306 43.146 40.800 0.066 0.000 1.226 60 D HN 0.053 8.518 8.370 0.157 0.000 0.509 61 Q N -2.797 117.046 119.800 0.072 0.000 2.385 61 Q HA -0.389 nan 4.340 nan 0.000 0.311 61 Q C -0.471 175.568 176.000 0.066 0.000 1.259 61 Q CA 0.933 56.771 55.803 0.059 0.000 0.921 61 Q CB -1.692 27.075 28.738 0.049 0.000 1.209 61 Q HN 0.453 8.761 8.270 0.063 0.000 0.473 62 I N -0.352 120.263 120.570 0.075 0.000 2.428 62 I HA -0.018 nan 4.170 nan 0.000 0.289 62 I C -0.904 175.237 176.117 0.039 0.000 1.019 62 I CA -1.773 59.566 61.300 0.064 0.000 1.351 62 I CB 0.899 38.937 38.000 0.064 0.000 1.412 62 I HN 0.314 8.457 8.210 0.081 0.115 0.513 63 I N 5.666 126.253 120.570 0.029 0.000 2.342 63 I HA 0.330 nan 4.170 nan 0.000 0.291 63 I C -1.499 174.625 176.117 0.012 0.000 1.010 63 I CA -0.335 60.977 61.300 0.021 0.000 1.308 63 I CB 0.535 38.546 38.000 0.020 0.000 1.400 63 I HN 0.302 8.530 8.210 0.030 0.000 0.488 64 I N 7.295 127.874 120.570 0.014 0.000 2.656 64 I HA 0.421 nan 4.170 nan 0.000 0.292 64 I C -2.913 173.215 176.117 0.018 0.000 1.144 64 I CA -1.502 59.803 61.300 0.008 0.000 1.038 64 I CB 4.377 42.379 38.000 0.003 0.000 1.244 64 I HN 0.668 8.890 8.210 0.020 0.000 0.420 65 E N 8.003 128.213 120.200 0.018 0.000 2.113 65 E HA 0.595 nan 4.350 nan 0.000 0.273 65 E C -1.490 175.132 176.600 0.038 0.000 0.924 65 E CA -1.915 54.505 56.400 0.032 0.000 0.764 65 E CB 2.483 32.198 29.700 0.025 0.000 1.104 65 E HN -0.016 8.349 8.360 0.009 0.000 0.406 66 I N 6.646 127.251 120.570 0.058 0.000 2.306 66 I HA 0.124 nan 4.170 nan 0.000 0.288 66 I C -0.025 176.142 176.117 0.083 0.000 1.036 66 I CA -0.487 60.840 61.300 0.044 0.000 1.221 66 I CB 0.281 38.291 38.000 0.017 0.000 1.385 66 I HN 0.832 9.090 8.210 0.079 0.000 0.472 67 C N 9.056 128.397 119.300 0.069 0.000 4.350 67 C HA -0.312 nan 4.460 nan 0.000 0.302 67 C C 1.185 176.274 174.990 0.165 0.000 1.390 67 C CA 1.089 60.168 59.018 0.102 0.000 2.016 67 C CB -3.007 24.790 27.740 0.095 0.000 1.271 67 C HN 0.817 9.073 8.230 0.042 0.000 0.760 68 G N -2.703 106.154 108.800 0.094 0.000 2.175 68 G HA2 -0.459 nan 3.960 nan 0.000 0.265 68 G HA3 -0.459 nan 3.960 nan 0.000 0.265 68 G C -0.822 174.087 174.900 0.014 0.000 0.979 68 G CA 0.820 45.946 45.100 0.043 0.000 0.663 68 G HN 0.431 8.752 8.290 0.070 0.011 0.533 69 H N 1.150 120.220 119.070 0.000 0.000 2.458 69 H HA 0.129 nan 4.556 nan 0.000 0.330 69 H C -1.590 173.739 175.328 0.001 0.000 1.111 69 H CA -0.335 55.714 56.048 0.001 0.000 1.245 69 H CB 2.149 31.912 29.762 0.002 0.000 1.456 69 H HN -0.220 7.997 8.280 0.248 0.212 0.488 70 K N 4.148 124.607 120.400 0.099 0.000 2.118 70 K HA 0.478 nan 4.320 nan 0.000 0.267 70 K C -1.370 175.269 176.600 0.065 0.000 0.991 70 K CA -0.669 55.656 56.287 0.064 0.000 0.916 70 K CB 1.353 33.870 32.500 0.029 0.000 1.041 70 K HN 0.393 8.675 8.250 0.054 0.000 0.455 71 A N 3.908 126.755 122.820 0.046 0.000 2.549 71 A HA 0.614 nan 4.320 nan 0.000 0.297 71 A C -2.282 175.319 177.584 0.029 0.000 1.061 71 A CA -0.810 51.249 52.037 0.036 0.000 0.690 71 A CB 3.792 22.811 19.000 0.031 0.000 1.287 71 A HN 0.514 8.688 8.150 0.040 0.000 0.402 72 I N 0.799 121.386 120.570 0.028 0.000 2.497 72 I HA 0.535 nan 4.170 nan 0.000 0.284 72 I C -0.935 175.201 176.117 0.031 0.000 1.060 72 I CA -0.369 60.948 61.300 0.030 0.000 1.071 72 I CB 1.919 39.936 38.000 0.028 0.000 1.216 72 I HN -0.098 8.377 8.210 0.028 -0.248 0.442 73 G N 5.401 114.223 108.800 0.036 0.000 2.650 73 G HA2 0.206 nan 3.960 nan 0.000 0.310 73 G HA3 0.206 nan 3.960 nan 0.000 0.310 73 G C -2.904 172.027 174.900 0.052 0.000 1.270 73 G CA -0.031 45.092 45.100 0.038 0.000 0.810 73 G HN 0.496 8.809 8.290 0.037 0.000 0.493 74 T N 1.190 115.775 114.554 0.052 0.000 2.897 74 T HA 0.433 nan 4.350 nan 0.000 0.294 74 T C -0.681 174.059 174.700 0.066 0.000 1.004 74 T CA 0.667 62.809 62.100 0.070 0.000 1.106 74 T CB 0.539 69.443 68.868 0.061 0.000 0.949 74 T HN -0.149 8.116 8.240 0.042 0.000 0.520 75 V N 5.486 125.457 119.914 0.095 0.000 2.668 75 V HA 0.384 nan 4.120 nan 0.000 0.304 75 V C -1.654 174.508 176.094 0.113 0.000 1.071 75 V CA -0.273 62.069 62.300 0.070 0.000 0.894 75 V CB 3.654 35.496 31.823 0.032 0.000 1.008 75 V HN 0.976 9.138 8.190 0.143 0.114 0.425 76 L N 6.636 127.899 121.223 0.067 0.000 2.265 76 L HA 0.621 nan 4.340 nan 0.000 0.289 76 L C -1.108 175.775 176.870 0.023 0.000 1.033 76 L CA -0.813 54.071 54.840 0.073 0.000 0.814 76 L CB 1.141 43.225 42.059 0.042 0.000 1.203 76 L HN 0.812 9.064 8.230 0.036 0.000 0.423 77 V N 3.567 123.493 119.914 0.020 0.000 2.370 77 V HA 0.671 nan 4.120 nan 0.000 0.279 77 V C -0.639 175.412 176.094 -0.071 0.000 1.029 77 V CA -1.581 60.679 62.300 -0.068 0.000 0.870 77 V CB -0.532 31.195 31.823 -0.159 0.000 0.984 77 V HN 0.241 8.495 8.190 0.106 0.000 0.451 78 G N 4.213 112.974 108.800 -0.065 0.000 2.561 78 G HA2 0.507 nan 3.960 nan 0.000 0.310 78 G HA3 0.507 nan 3.960 nan 0.000 0.310 78 G C -3.163 171.708 174.900 -0.047 0.000 1.292 78 G CA 0.622 45.687 45.100 -0.057 0.000 0.811 78 G HN 0.736 8.988 8.290 -0.063 0.000 0.482 79 P HA 0.069 nan 4.420 nan 0.000 0.237 79 P C -1.331 175.954 177.300 -0.025 0.000 1.723 79 P CA -0.706 62.378 63.100 -0.027 0.000 0.882 79 P CB -1.633 30.056 31.700 -0.018 0.000 1.810 80 T N 2.625 117.160 114.554 -0.031 0.000 2.884 80 T HA 0.184 nan 4.350 nan 0.000 0.298 80 T C -0.340 174.342 174.700 -0.029 0.000 0.998 80 T CA -2.951 59.130 62.100 -0.031 0.000 1.124 80 T CB 0.887 69.735 68.868 -0.035 0.000 0.931 80 T HN -0.484 7.650 8.240 -0.035 0.085 0.531 81 P HA -0.030 nan 4.420 nan 0.000 0.220 81 P C -1.776 175.509 177.300 -0.025 0.000 1.148 81 P CA 0.693 63.779 63.100 -0.024 0.000 0.803 81 P CB 0.397 32.083 31.700 -0.024 0.000 0.782 82 V N -1.396 118.501 119.914 -0.028 0.000 2.891 82 V HA 0.110 nan 4.120 nan 0.000 0.304 82 V C -2.148 173.927 176.094 -0.030 0.000 1.171 82 V CA -1.401 60.883 62.300 -0.027 0.000 0.943 82 V CB 3.286 35.094 31.823 -0.026 0.000 1.037 82 V HN -0.705 7.436 8.190 -0.030 0.031 0.427 83 N N 5.812 124.493 118.700 -0.030 0.000 2.458 83 N HA 0.230 nan 4.740 nan 0.000 0.258 83 N C -0.924 174.568 175.510 -0.030 0.000 1.219 83 N CA 1.232 54.262 53.050 -0.032 0.000 0.902 83 N CB 0.369 38.836 38.487 -0.032 0.000 1.076 83 N HN 0.294 8.657 8.380 -0.029 0.000 0.455 84 I N 2.579 123.131 120.570 -0.030 0.000 2.499 84 I HA 0.400 nan 4.170 nan 0.000 0.288 84 I C -1.080 175.021 176.117 -0.026 0.000 1.048 84 I CA -0.827 60.455 61.300 -0.030 0.000 1.062 84 I CB 3.534 41.514 38.000 -0.033 0.000 1.238 84 I HN 0.878 8.962 8.210 -0.031 0.108 0.426 85 I N 7.081 127.636 120.570 -0.026 0.000 2.304 85 I HA 0.366 nan 4.170 nan 0.000 0.291 85 I C -0.691 175.412 176.117 -0.024 0.000 1.018 85 I CA -2.531 58.755 61.300 -0.023 0.000 1.260 85 I CB -1.540 36.445 38.000 -0.024 0.000 1.390 85 I HN 0.900 9.093 8.210 -0.028 0.000 0.475 86 G N 4.717 113.506 108.800 -0.019 0.000 2.753 86 G HA2 0.619 nan 3.960 nan 0.000 0.285 86 G HA3 0.619 nan 3.960 nan 0.000 0.285 86 G C 0.513 175.403 174.900 -0.016 0.000 1.344 86 G CA -1.618 43.471 45.100 -0.020 0.000 1.050 86 G HN 0.498 8.779 8.290 -0.015 0.000 0.532 87 R N -0.405 120.086 120.500 -0.015 0.000 2.193 87 R HA -0.433 nan 4.340 nan 0.000 0.229 87 R C 2.351 178.648 176.300 -0.005 0.000 1.110 87 R CA 3.588 59.681 56.100 -0.011 0.000 0.988 87 R CB -0.303 29.990 30.300 -0.011 0.000 0.871 87 R HN 0.148 8.408 8.270 -0.017 0.000 0.458 88 N N -0.825 117.875 118.700 -0.001 0.000 2.443 88 N HA -0.231 nan 4.740 nan 0.000 0.184 88 N C 0.719 176.232 175.510 0.006 0.000 1.037 88 N CA 2.698 55.752 53.050 0.005 0.000 0.896 88 N CB -0.504 37.990 38.487 0.010 0.000 0.959 88 N HN -0.497 7.854 8.380 -0.002 0.028 0.442 89 L N -3.168 118.056 121.223 0.001 0.000 2.577 89 L HA 0.187 nan 4.340 nan 0.000 0.225 89 L C 1.133 177.999 176.870 -0.007 0.000 1.053 89 L CA 1.082 55.923 54.840 0.001 0.000 0.866 89 L CB 1.142 43.202 42.059 0.001 0.000 1.132 89 L HN -0.359 7.823 8.230 -0.003 0.047 0.486 90 L N -1.097 120.117 121.223 -0.015 0.000 2.191 90 L HA -0.442 nan 4.340 nan 0.000 0.212 90 L C 1.504 178.362 176.870 -0.020 0.000 1.103 90 L CA 3.579 58.404 54.840 -0.026 0.000 0.769 90 L CB -0.637 41.406 42.059 -0.026 0.000 0.908 90 L HN -0.497 7.725 8.230 -0.014 0.000 0.438 91 T N -4.269 110.279 114.554 -0.009 0.000 2.896 91 T HA -0.244 nan 4.350 nan 0.000 0.263 91 T C 2.634 177.336 174.700 0.004 0.000 1.050 91 T CA 3.075 65.174 62.100 -0.002 0.000 1.140 91 T CB -0.526 68.343 68.868 0.002 0.000 0.877 91 T HN -0.492 7.723 8.240 -0.006 0.022 0.457 92 Q N 2.343 122.148 119.800 0.008 0.000 2.077 92 Q HA -0.247 nan 4.340 nan 0.000 0.206 92 Q C 1.676 177.694 176.000 0.029 0.000 0.989 92 Q CA 2.642 58.456 55.803 0.019 0.000 0.853 92 Q CB -0.321 28.431 28.738 0.022 0.000 0.907 92 Q HN 0.170 8.364 8.270 0.005 0.078 0.418 93 I N -7.444 113.134 120.570 0.014 0.000 3.862 93 I HA 0.218 nan 4.170 nan 0.000 0.328 93 I C 0.202 176.300 176.117 -0.032 0.000 1.474 93 I CA -0.928 60.379 61.300 0.011 0.000 1.215 93 I CB -1.131 36.833 38.000 -0.060 0.000 1.183 93 I HN -0.725 7.484 8.210 -0.002 0.000 0.413 94 G N 0.571 109.368 108.800 -0.005 0.000 2.321 94 G HA2 -0.400 nan 3.960 nan 0.000 0.287 94 G HA3 -0.400 nan 3.960 nan 0.000 0.287 94 G C -0.485 174.398 174.900 -0.028 0.000 1.018 94 G CA 0.792 45.887 45.100 -0.008 0.000 0.855 94 G HN -0.497 7.615 8.290 0.007 0.183 0.507 95 C N -1.295 117.979 119.300 -0.044 0.000 2.514 95 C HA 0.275 nan 4.460 nan 0.000 0.392 95 C C -0.156 174.821 174.990 -0.022 0.000 1.294 95 C CA -0.081 58.910 59.018 -0.045 0.000 1.957 95 C CB -0.111 27.591 27.740 -0.062 0.000 2.541 95 C HN -0.273 7.904 8.230 -0.044 0.026 0.569 96 T N 5.741 120.287 114.554 -0.013 0.000 2.901 96 T HA 0.243 nan 4.350 nan 0.000 0.293 96 T C -1.539 173.168 174.700 0.012 0.000 1.084 96 T CA -0.885 61.216 62.100 0.002 0.000 1.008 96 T CB 1.604 70.477 68.868 0.009 0.000 1.170 96 T HN 0.194 8.424 8.240 -0.016 0.000 0.509 97 L N 0.308 121.550 121.223 0.031 0.000 2.334 97 L HA 0.323 nan 4.340 nan 0.000 0.275 97 L C -0.429 176.504 176.870 0.106 0.000 1.036 97 L CA -0.508 54.363 54.840 0.052 0.000 0.807 97 L CB 0.903 42.988 42.059 0.042 0.000 1.231 97 L HN 0.100 8.351 8.230 0.035 0.000 0.438 98 N N 2.041 120.819 118.700 0.129 0.000 2.287 98 N HA 0.324 nan 4.740 nan 0.000 0.289 98 N C -1.730 173.929 175.510 0.247 0.000 1.066 98 N CA -0.197 52.938 53.050 0.143 0.000 0.841 98 N CB 2.191 40.711 38.487 0.054 0.000 1.599 98 N HN 0.245 8.684 8.380 0.100 0.000 0.476 99 F N 0.000 119.940 119.950 -0.017 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 38.985 39.000 -0.024 0.000 1.145 99 F HN 0.000 8.290 8.300 -0.016 0.000 0.574