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 3bl4_1_B DATA FIRST_RESID 12 DATA SEQUENCE GLTLGGDGIL RLTWPRGAAI TAADAERAXL RVNQLCGDDR HPXLVDXATT DATA SEQUENCE ADVSRGARAV FGRPCQASRI ALLGSSPVDR VLANFFLGIN AVPCPTKFFT DATA SEQUENCE SERDALTWLA LT 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 4.021 3.960 0.101 0.000 0.244 12 G C 0.000 174.924 174.900 0.040 0.000 0.946 12 G CA 0.000 45.121 45.100 0.035 0.000 0.502 13 L N 2.064 123.304 121.223 0.029 0.000 2.409 13 L HA 0.927 5.327 4.340 0.101 0.000 0.272 13 L C -0.179 176.696 176.870 0.009 0.000 0.980 13 L CA -0.278 54.576 54.840 0.023 0.000 0.826 13 L CB 2.183 44.257 42.059 0.025 0.000 1.268 13 L HN 0.332 nan 8.230 nan 0.000 0.407 14 T N 2.190 116.744 114.554 -0.000 0.000 2.909 14 T HA 0.635 5.045 4.350 0.101 0.000 0.299 14 T C -1.211 173.467 174.700 -0.036 0.000 1.073 14 T CA -0.702 61.388 62.100 -0.016 0.000 0.999 14 T CB 1.502 70.361 68.868 -0.015 0.000 1.098 14 T HN 0.585 nan 8.240 nan 0.000 0.477 15 L N 2.641 123.827 121.223 -0.061 0.000 2.265 15 L HA 0.757 5.158 4.340 0.101 0.000 0.289 15 L C 0.539 177.347 176.870 -0.104 0.000 1.033 15 L CA 0.082 54.851 54.840 -0.118 0.000 0.814 15 L CB 0.677 42.629 42.059 -0.178 0.000 1.203 15 L HN 1.075 nan 8.230 nan 0.000 0.423 16 G N 2.724 111.465 108.800 -0.098 0.000 2.507 16 G HA2 0.386 4.407 3.960 0.101 0.000 0.271 16 G HA3 0.386 4.407 3.960 0.101 0.000 0.271 16 G C 0.815 175.671 174.900 -0.073 0.000 1.189 16 G CA -0.146 44.914 45.100 -0.066 0.000 0.859 16 G HN 0.933 nan 8.290 nan 0.000 0.542 17 G N 0.249 109.022 108.800 -0.045 0.000 2.470 17 G HA2 -0.182 3.839 3.960 0.101 0.000 0.220 17 G HA3 -0.182 3.839 3.960 0.101 0.000 0.220 17 G C 1.189 176.073 174.900 -0.027 0.000 1.121 17 G CA 1.324 46.404 45.100 -0.034 0.000 0.766 17 G HN 0.689 nan 8.290 nan 0.000 0.553 18 D N -0.398 119.986 120.400 -0.026 0.000 2.363 18 D HA 0.151 4.851 4.640 0.101 0.000 0.226 18 D C 1.759 178.052 176.300 -0.012 0.000 1.020 18 D CA 0.761 54.753 54.000 -0.014 0.000 0.892 18 D CB -0.639 40.155 40.800 -0.009 0.000 0.900 18 D HN 0.498 nan 8.370 nan 0.000 0.531 19 G N 0.124 108.898 108.800 -0.044 0.000 2.157 19 G HA2 -0.252 3.768 3.960 0.101 0.000 0.248 19 G HA3 -0.252 3.768 3.960 0.101 0.000 0.248 19 G C 0.092 174.963 174.900 -0.049 0.000 0.979 19 G CA 0.155 45.228 45.100 -0.046 0.000 0.650 19 G HN 0.440 nan 8.290 nan 0.000 0.529 20 I N 1.113 121.651 120.570 -0.053 0.000 2.354 20 I HA 0.436 4.667 4.170 0.101 0.000 0.292 20 I C 0.694 176.779 176.117 -0.053 0.000 0.989 20 I CA -0.973 60.313 61.300 -0.023 0.000 1.188 20 I CB 1.435 39.433 38.000 -0.004 0.000 1.342 20 I HN -0.062 nan 8.210 nan 0.000 0.457 21 L N 7.081 128.287 121.223 -0.028 0.000 2.380 21 L HA 0.361 4.762 4.340 0.101 0.000 0.273 21 L C 0.116 176.985 176.870 -0.003 0.000 1.138 21 L CA -0.105 54.720 54.840 -0.024 0.000 0.832 21 L CB 0.303 42.367 42.059 0.007 0.000 1.124 21 L HN 0.495 nan 8.230 nan 0.000 0.454 22 R N 3.677 124.175 120.500 -0.002 0.000 2.360 22 R HA 0.540 4.941 4.340 0.101 0.000 0.318 22 R C -1.307 175.009 176.300 0.026 0.000 0.950 22 R CA -0.839 55.269 56.100 0.014 0.000 0.837 22 R CB 1.875 32.180 30.300 0.009 0.000 1.165 22 R HN 0.316 nan 8.270 nan 0.000 0.458 23 L N 1.944 123.194 121.223 0.045 0.000 2.313 23 L HA 0.407 4.808 4.340 0.101 0.000 0.283 23 L C -0.593 176.340 176.870 0.106 0.000 1.013 23 L CA 0.088 54.970 54.840 0.070 0.000 0.816 23 L CB 2.190 44.290 42.059 0.068 0.000 1.236 23 L HN 0.494 nan 8.230 nan 0.000 0.419 24 T N 4.974 119.592 114.554 0.106 0.000 2.747 24 T HA 0.344 4.754 4.350 0.101 0.000 0.301 24 T C -1.305 173.506 174.700 0.186 0.000 0.952 24 T CA 0.280 62.445 62.100 0.108 0.000 0.983 24 T CB -0.249 68.651 68.868 0.054 0.000 0.930 24 T HN 0.617 nan 8.240 nan 0.000 0.494 25 W N 6.465 127.765 121.300 -0.001 0.000 3.274 25 W HA 0.494 5.149 4.660 -0.009 0.000 0.327 25 W C -2.794 173.724 176.519 -0.001 0.000 1.172 25 W CA -2.120 55.225 57.345 0.000 0.000 1.217 25 W CB 1.304 30.766 29.460 0.003 0.000 1.376 25 W HN 0.372 nan 8.180 nan 0.000 0.507 26 P HA 0.347 nan 4.420 nan 0.000 0.276 26 P C 0.628 177.677 177.300 -0.418 0.000 1.261 26 P CA 0.046 62.449 63.100 -1.162 0.000 0.800 26 P CB 0.522 31.479 31.700 -1.238 0.000 1.066 27 R N 0.406 120.748 120.500 -0.264 0.000 2.092 27 R HA 0.198 4.599 4.340 0.101 0.000 0.231 27 R C 1.441 177.662 176.300 -0.131 0.000 1.119 27 R CA 1.841 57.866 56.100 -0.126 0.000 0.970 27 R CB -1.504 28.757 30.300 -0.064 0.000 0.864 27 R HN 0.733 nan 8.270 nan 0.000 0.440 28 G N -3.410 105.289 108.800 -0.168 0.000 3.000 28 G HA2 0.441 4.461 3.960 0.101 0.000 0.170 28 G HA3 0.441 4.461 3.960 0.101 0.000 0.170 28 G C 0.794 175.598 174.900 -0.161 0.000 1.160 28 G CA 0.326 45.345 45.100 -0.135 0.000 0.945 28 G HN 0.750 nan 8.290 nan 0.000 0.593 29 A N -0.584 122.167 122.820 -0.115 0.000 2.218 29 A HA 0.677 5.058 4.320 0.101 0.000 0.209 29 A C 1.365 178.888 177.584 -0.102 0.000 1.168 29 A CA 1.341 53.315 52.037 -0.105 0.000 0.804 29 A CB -0.587 18.372 19.000 -0.068 0.000 0.834 29 A HN 1.587 nan 8.150 nan 0.000 0.482 30 A N 0.053 122.811 122.820 -0.103 0.000 2.366 30 A HA 0.592 4.973 4.320 0.101 0.000 0.272 30 A C -0.552 176.965 177.584 -0.112 0.000 1.135 30 A CA 0.002 51.992 52.037 -0.080 0.000 0.804 30 A CB -0.207 18.762 19.000 -0.051 0.000 1.064 30 A HN 0.263 nan 8.150 nan 0.000 0.499 31 I N 2.617 123.149 120.570 -0.064 0.000 2.493 31 I HA 0.330 4.560 4.170 0.101 0.000 0.279 31 I C 0.327 176.480 176.117 0.060 0.000 1.045 31 I CA 0.276 61.560 61.300 -0.028 0.000 1.106 31 I CB 2.204 40.177 38.000 -0.044 0.000 1.216 31 I HN 0.737 nan 8.210 nan 0.000 0.459 32 T N 1.821 116.447 114.554 0.119 0.000 2.924 32 T HA 0.761 5.172 4.350 0.101 0.000 0.291 32 T C 1.030 175.826 174.700 0.159 0.000 1.045 32 T CA -0.187 61.980 62.100 0.113 0.000 1.015 32 T CB 2.027 70.944 68.868 0.082 0.000 1.103 32 T HN 0.399 nan 8.240 nan 0.000 0.496 33 A N 1.489 124.375 122.820 0.111 0.000 1.902 33 A HA 0.246 4.627 4.320 0.101 0.000 0.217 33 A C 2.570 180.218 177.584 0.106 0.000 1.181 33 A CA 1.827 53.930 52.037 0.110 0.000 0.623 33 A CB -1.479 17.586 19.000 0.109 0.000 0.818 33 A HN 1.338 nan 8.150 nan 0.000 0.443 34 A N -0.249 122.628 122.820 0.096 0.000 1.933 34 A HA -0.210 4.171 4.320 0.101 0.000 0.218 34 A C 1.812 179.450 177.584 0.090 0.000 1.175 34 A CA 2.158 54.243 52.037 0.079 0.000 0.628 34 A CB -0.740 18.299 19.000 0.066 0.000 0.814 34 A HN 0.559 nan 8.150 nan 0.000 0.444 35 D N -0.472 120.008 120.400 0.133 0.000 2.097 35 D HA -0.032 4.669 4.640 0.101 0.000 0.195 35 D C 2.133 178.551 176.300 0.197 0.000 0.989 35 D CA 1.620 55.735 54.000 0.192 0.000 0.827 35 D CB -0.158 40.801 40.800 0.266 0.000 0.966 35 D HN 0.363 nan 8.370 nan 0.000 0.456 36 A N 0.179 123.103 122.820 0.173 0.000 1.933 36 A HA -0.193 4.188 4.320 0.101 0.000 0.218 36 A C 2.103 179.590 177.584 -0.162 0.000 1.175 36 A CA 1.627 53.573 52.037 -0.152 0.000 0.628 36 A CB -0.617 18.256 19.000 -0.212 0.000 0.814 36 A HN 0.351 nan 8.150 nan 0.000 0.444 37 E N -0.497 119.678 120.200 -0.041 0.000 2.072 37 E HA -0.179 4.232 4.350 0.101 0.000 0.190 37 E C 2.292 178.879 176.600 -0.021 0.000 0.982 37 E CA 0.813 57.195 56.400 -0.030 0.000 0.803 37 E CB -0.131 29.576 29.700 0.011 0.000 0.755 37 E HN 0.581 nan 8.360 nan 0.000 0.453 38 R N 0.674 121.180 120.500 0.010 0.000 2.081 38 R HA -0.071 4.330 4.340 0.101 0.000 0.235 38 R C 1.060 177.365 176.300 0.009 0.000 1.131 38 R CA 0.836 56.948 56.100 0.020 0.000 0.960 38 R CB -0.318 30.009 30.300 0.045 0.000 0.856 38 R HN 0.122 nan 8.270 nan 0.000 0.436 42 R N -0.088 120.414 120.500 0.003 0.000 2.096 42 R HA -0.028 4.373 4.340 0.101 0.000 0.235 42 R C 1.800 178.106 176.300 0.010 0.000 1.127 42 R CA 1.629 57.735 56.100 0.010 0.000 0.968 42 R CB -0.532 29.779 30.300 0.018 0.000 0.861 42 R HN 0.255 nan 8.270 nan 0.000 0.440 43 V N 2.318 122.235 119.914 0.004 0.000 2.287 43 V HA -0.276 3.904 4.120 0.101 0.000 0.248 43 V C 1.843 177.947 176.094 0.016 0.000 1.053 43 V CA 1.876 64.181 62.300 0.009 0.000 1.027 43 V CB -0.538 31.283 31.823 -0.002 0.000 0.646 43 V HN 0.353 nan 8.190 nan 0.000 0.447 44 N N -0.096 118.608 118.700 0.006 0.000 2.142 44 N HA -0.161 4.640 4.740 0.101 0.000 0.186 44 N C 1.931 177.449 175.510 0.013 0.000 1.023 44 N CA 1.300 54.355 53.050 0.007 0.000 0.852 44 N CB -0.352 38.133 38.487 -0.004 0.000 0.998 44 N HN 0.597 nan 8.380 nan 0.000 0.424 45 Q N 0.240 120.046 119.800 0.010 0.000 2.096 45 Q HA -0.125 4.276 4.340 0.101 0.000 0.204 45 Q C 1.994 178.004 176.000 0.018 0.000 0.982 45 Q CA 0.982 56.792 55.803 0.012 0.000 0.850 45 Q CB -0.182 28.562 28.738 0.010 0.000 0.901 45 Q HN 0.209 nan 8.270 nan 0.000 0.422 46 L N -0.033 121.202 121.223 0.021 0.000 2.093 46 L HA -0.119 4.282 4.340 0.101 0.000 0.208 46 L C 1.995 178.891 176.870 0.044 0.000 1.085 46 L CA 1.663 56.518 54.840 0.024 0.000 0.755 46 L CB -0.516 41.553 42.059 0.017 0.000 0.904 46 L HN 0.247 nan 8.230 nan 0.000 0.435 47 C N -0.107 119.231 119.300 0.063 0.000 2.467 47 C HA 0.358 4.879 4.460 0.101 0.000 0.279 47 C C 2.114 177.144 174.990 0.067 0.000 1.347 47 C CA 0.293 59.376 59.018 0.109 0.000 1.748 47 C CB -1.523 26.284 27.740 0.112 0.000 1.977 47 C HN 0.893 nan 8.230 nan 0.000 0.501 48 G N 1.210 110.031 108.800 0.036 0.000 2.602 48 G HA2 -0.332 3.689 3.960 0.101 0.000 0.310 48 G HA3 -0.332 3.689 3.960 0.101 0.000 0.310 48 G C 0.392 175.296 174.900 0.007 0.000 1.183 48 G CA 0.881 45.993 45.100 0.019 0.000 0.979 48 G HN 0.406 nan 8.290 nan 0.000 0.545 49 D N 2.119 122.520 120.400 0.002 0.000 2.354 49 D HA 0.175 4.876 4.640 0.101 0.000 0.209 49 D C 0.433 176.710 176.300 -0.039 0.000 1.015 49 D CA 0.555 54.546 54.000 -0.015 0.000 0.867 49 D CB 0.094 40.887 40.800 -0.012 0.000 0.933 49 D HN 0.445 nan 8.370 nan 0.000 0.520 50 D N 0.787 121.160 120.400 -0.045 0.000 2.332 50 D HA 0.352 5.052 4.640 0.101 0.000 0.252 50 D C 0.417 176.573 176.300 -0.240 0.000 1.050 50 D CA -0.222 53.693 54.000 -0.142 0.000 0.970 50 D CB 1.696 42.423 40.800 -0.123 0.000 1.141 50 D HN -0.136 nan 8.370 nan 0.000 0.485 51 R N 0.525 120.771 120.500 -0.423 0.000 2.686 51 R HA 0.522 4.922 4.340 0.101 0.000 0.286 51 R C -0.500 175.457 176.300 -0.571 0.000 0.969 51 R CA -0.775 55.116 56.100 -0.347 0.000 0.898 51 R CB 2.114 32.310 30.300 -0.173 0.000 1.183 51 R HN 0.467 nan 8.270 nan 0.000 0.456 52 H N 0.914 119.979 119.070 -0.009 0.000 2.930 52 H HA 0.330 4.946 4.556 0.100 0.000 0.371 52 H C -2.104 173.219 175.328 -0.009 0.000 1.169 52 H CA -1.765 54.278 56.048 -0.007 0.000 1.157 52 H CB 1.685 31.443 29.762 -0.006 0.000 1.789 52 H HN 0.451 nan 8.280 nan 0.000 0.547 56 V N 4.442 124.385 119.914 0.049 0.000 2.334 56 V HA 0.418 4.598 4.120 0.101 0.000 0.267 56 V C 0.120 176.275 176.094 0.102 0.000 1.040 56 V CA -0.354 61.998 62.300 0.087 0.000 0.866 56 V CB 1.027 32.905 31.823 0.092 0.000 1.019 56 V HN 0.773 nan 8.190 nan 0.000 0.468 60 T N -2.894 111.647 114.554 -0.022 0.000 3.081 60 T HA 0.372 4.783 4.350 0.101 0.000 0.255 60 T C 0.698 175.382 174.700 -0.027 0.000 1.113 60 T CA 1.048 63.136 62.100 -0.019 0.000 1.082 60 T CB 0.243 69.102 68.868 -0.015 0.000 0.939 60 T HN 1.007 nan 8.240 nan 0.000 0.506 61 T N -0.615 113.916 114.554 -0.038 0.000 2.942 61 T HA 0.600 5.010 4.350 0.101 0.000 0.327 61 T C 0.895 175.570 174.700 -0.043 0.000 1.360 61 T CA -0.069 62.008 62.100 -0.039 0.000 1.055 61 T CB 1.247 70.087 68.868 -0.046 0.000 1.261 61 T HN 0.021 nan 8.240 nan 0.000 0.485 62 A N 2.476 125.275 122.820 -0.036 0.000 2.070 62 A HA 0.013 4.394 4.320 0.101 0.000 0.220 62 A C 1.557 179.116 177.584 -0.042 0.000 1.159 62 A CA 2.305 54.322 52.037 -0.034 0.000 0.656 62 A CB -0.823 18.161 19.000 -0.027 0.000 0.800 62 A HN 0.916 nan 8.150 nan 0.000 0.453 63 D N -0.640 119.731 120.400 -0.048 0.000 2.263 63 D HA -0.069 4.632 4.640 0.101 0.000 0.208 63 D C 1.782 178.036 176.300 -0.076 0.000 0.971 63 D CA 0.985 54.952 54.000 -0.056 0.000 0.867 63 D CB -0.122 40.643 40.800 -0.058 0.000 0.929 63 D HN 0.243 nan 8.370 nan 0.000 0.492 64 V N 0.109 119.970 119.914 -0.089 0.000 2.255 64 V HA -0.255 3.926 4.120 0.101 0.000 0.247 64 V C 2.319 178.359 176.094 -0.089 0.000 1.051 64 V CA 1.784 64.013 62.300 -0.118 0.000 1.018 64 V CB -0.551 31.201 31.823 -0.118 0.000 0.641 64 V HN 0.190 nan 8.190 nan 0.000 0.445 65 S N -0.716 114.946 115.700 -0.063 0.000 2.447 65 S HA -0.152 4.379 4.470 0.101 0.000 0.233 65 S C 2.330 176.909 174.600 -0.035 0.000 1.006 65 S CA 1.457 59.629 58.200 -0.046 0.000 0.957 65 S CB -0.404 62.772 63.200 -0.039 0.000 0.773 65 S HN 0.706 nan 8.310 nan 0.000 0.507 66 R N 1.114 121.591 120.500 -0.038 0.000 2.075 66 R HA 0.077 4.477 4.340 0.101 0.000 0.232 66 R C 2.463 178.746 176.300 -0.027 0.000 1.126 66 R CA 1.716 57.799 56.100 -0.028 0.000 0.963 66 R CB -1.836 28.445 30.300 -0.031 0.000 0.858 66 R HN 0.483 nan 8.270 nan 0.000 0.435 67 G N -0.107 108.664 108.800 -0.049 0.000 2.421 67 G HA2 0.094 4.115 3.960 0.101 0.000 0.217 67 G HA3 0.094 4.115 3.960 0.101 0.000 0.217 67 G C 1.932 176.814 174.900 -0.030 0.000 1.143 67 G CA 1.041 46.110 45.100 -0.053 0.000 0.784 67 G HN 0.804 nan 8.290 nan 0.000 0.541 68 A N 0.629 123.431 122.820 -0.031 0.000 1.968 68 A HA 0.214 4.594 4.320 0.101 0.000 0.217 68 A C 2.659 180.268 177.584 0.043 0.000 1.169 68 A CA 2.216 54.251 52.037 -0.004 0.000 0.638 68 A CB -0.562 18.421 19.000 -0.029 0.000 0.812 68 A HN 0.465 nan 8.150 nan 0.000 0.446 69 R N -0.627 119.894 120.500 0.036 0.000 2.093 69 R HA 0.318 4.718 4.340 0.101 0.000 0.224 69 R C 2.475 178.836 176.300 0.102 0.000 1.101 69 R CA 1.817 57.967 56.100 0.082 0.000 0.979 69 R CB -1.537 28.789 30.300 0.044 0.000 0.877 69 R HN 0.795 nan 8.270 nan 0.000 0.441 70 A N 0.885 123.735 122.820 0.051 0.000 1.898 70 A HA 0.272 4.653 4.320 0.101 0.000 0.216 70 A C 2.766 180.372 177.584 0.037 0.000 1.181 70 A CA 1.804 53.860 52.037 0.031 0.000 0.620 70 A CB -0.803 18.200 19.000 0.005 0.000 0.819 70 A HN 0.949 nan 8.150 nan 0.000 0.442 71 V N -2.000 117.945 119.914 0.051 0.000 2.490 71 V HA -0.121 4.060 4.120 0.101 0.000 0.250 71 V C 2.407 178.562 176.094 0.102 0.000 1.061 71 V CA 2.553 64.886 62.300 0.054 0.000 1.064 71 V CB -0.729 31.128 31.823 0.058 0.000 0.670 71 V HN 0.458 nan 8.190 nan 0.000 0.461 72 F N 1.824 121.762 119.950 -0.020 0.000 2.416 72 F HA 0.250 4.840 4.527 0.105 0.000 0.296 72 F C 2.204 177.995 175.800 -0.014 0.000 1.099 72 F CA 0.952 58.943 58.000 -0.015 0.000 1.427 72 F CB -0.476 38.518 39.000 -0.009 0.000 1.079 72 F HN 0.170 nan 8.300 nan 0.000 0.536 73 G N 1.152 109.954 108.800 0.003 0.000 2.509 73 G HA2 -0.176 3.845 3.960 0.101 0.000 0.218 73 G HA3 -0.176 3.845 3.960 0.101 0.000 0.218 73 G C 0.730 175.560 174.900 -0.117 0.000 1.124 73 G CA -0.016 45.043 45.100 -0.068 0.000 0.776 73 G HN 0.371 nan 8.290 nan 0.000 0.547 74 R N 1.408 121.841 120.500 -0.112 0.000 2.442 74 R HA 0.289 4.689 4.340 0.101 0.000 0.291 74 R C -2.470 173.746 176.300 -0.140 0.000 1.069 74 R CA -1.289 54.749 56.100 -0.104 0.000 1.022 74 R CB 0.089 30.341 30.300 -0.081 0.000 0.976 74 R HN 0.000 nan 8.270 nan 0.000 0.443 75 P HA 0.130 nan 4.420 nan 0.000 0.276 75 P C -0.887 176.359 177.300 -0.090 0.000 1.244 75 P CA -0.639 62.400 63.100 -0.102 0.000 0.801 75 P CB 1.122 32.782 31.700 -0.066 0.000 1.006 76 C N 2.204 121.457 119.300 -0.079 0.000 2.620 76 C HA 0.210 4.731 4.460 0.101 0.000 0.356 76 C C 0.646 175.624 174.990 -0.020 0.000 1.082 76 C CA -0.362 58.630 59.018 -0.042 0.000 1.293 76 C CB 0.648 28.359 27.740 -0.049 0.000 1.836 76 C HN 0.525 nan 8.230 nan 0.000 0.453 77 Q N 2.691 122.492 119.800 0.001 0.000 2.320 77 Q HA 0.251 4.652 4.340 0.101 0.000 0.201 77 Q C 0.801 176.814 176.000 0.020 0.000 0.910 77 Q CA 0.214 56.020 55.803 0.006 0.000 0.946 77 Q CB 0.630 29.371 28.738 0.006 0.000 1.062 77 Q HN 0.862 nan 8.270 nan 0.000 0.503 78 A N 0.992 123.835 122.820 0.038 0.000 2.328 78 A HA 0.313 4.694 4.320 0.101 0.000 0.284 78 A C 1.206 178.817 177.584 0.046 0.000 1.160 78 A CA -0.017 52.053 52.037 0.055 0.000 0.818 78 A CB 0.516 19.574 19.000 0.096 0.000 1.087 78 A HN 0.261 nan 8.150 nan 0.000 0.504 79 S N 2.146 117.865 115.700 0.032 0.000 2.446 79 S HA 0.104 4.634 4.470 0.101 0.000 0.225 79 S C 0.739 175.354 174.600 0.025 0.000 1.016 79 S CA 0.514 58.723 58.200 0.015 0.000 0.943 79 S CB -0.165 63.028 63.200 -0.012 0.000 0.786 79 S HN 0.948 nan 8.310 nan 0.000 0.508 80 R N -0.342 120.190 120.500 0.053 0.000 2.690 80 R HA 0.613 5.013 4.340 0.101 0.000 0.269 80 R C -2.079 174.363 176.300 0.237 0.000 1.037 80 R CA -0.918 55.258 56.100 0.128 0.000 0.877 80 R CB 0.617 30.897 30.300 -0.035 0.000 1.255 80 R HN 0.211 nan 8.270 nan 0.000 0.467 81 I N 1.447 122.254 120.570 0.395 0.000 2.468 81 I HA 0.433 4.664 4.170 0.101 0.000 0.285 81 I C -0.398 175.976 176.117 0.429 0.000 1.039 81 I CA -0.917 60.592 61.300 0.348 0.000 1.074 81 I CB 2.050 40.210 38.000 0.268 0.000 1.228 81 I HN 0.833 nan 8.210 nan 0.000 0.436 82 A N 7.682 130.742 122.820 0.401 0.000 2.289 82 A HA 0.809 5.189 4.320 0.101 0.000 0.298 82 A C -0.789 176.908 177.584 0.189 0.000 1.208 82 A CA -0.310 51.924 52.037 0.329 0.000 0.845 82 A CB 0.441 19.593 19.000 0.252 0.000 1.125 82 A HN 0.636 nan 8.150 nan 0.000 0.517 83 L N 2.939 124.270 121.223 0.181 0.000 2.298 83 L HA 0.486 4.887 4.340 0.101 0.000 0.284 83 L C -0.494 176.393 176.870 0.027 0.000 1.013 83 L CA -0.247 54.656 54.840 0.105 0.000 0.824 83 L CB 1.524 43.679 42.059 0.160 0.000 1.221 83 L HN 0.662 nan 8.230 nan 0.000 0.418 84 L N 3.066 124.270 121.223 -0.031 0.000 2.280 84 L HA 0.892 5.292 4.340 0.101 0.000 0.287 84 L C 0.280 177.096 176.870 -0.091 0.000 1.023 84 L CA 0.288 55.054 54.840 -0.125 0.000 0.819 84 L CB 1.084 43.089 42.059 -0.090 0.000 1.212 84 L HN 0.579 nan 8.230 nan 0.000 0.420 85 G N 1.787 110.488 108.800 -0.166 0.000 2.932 85 G HA2 0.502 4.523 3.960 0.101 0.000 0.283 85 G HA3 0.502 4.523 3.960 0.101 0.000 0.283 85 G C -0.186 174.712 174.900 -0.003 0.000 1.336 85 G CA -0.017 45.104 45.100 0.034 0.000 1.056 85 G HN 0.571 nan 8.290 nan 0.000 0.522 86 S N -1.257 114.478 115.700 0.059 0.000 2.559 86 S HA 0.418 4.949 4.470 0.101 0.000 0.226 86 S C 0.595 175.235 174.600 0.067 0.000 1.000 86 S CA 0.351 58.574 58.200 0.038 0.000 0.948 86 S CB 0.186 63.400 63.200 0.024 0.000 0.870 86 S HN 1.328 nan 8.310 nan 0.000 0.497 87 S N 0.251 116.028 115.700 0.129 0.000 2.587 87 S HA 0.486 5.017 4.470 0.101 0.000 0.269 87 S C -3.039 171.676 174.600 0.192 0.000 1.154 87 S CA -0.968 57.306 58.200 0.124 0.000 0.824 87 S CB 0.989 64.227 63.200 0.064 0.000 1.118 87 S HN -0.158 nan 8.310 nan 0.000 0.462 88 P HA -0.044 nan 4.420 nan 0.000 0.218 88 P C 1.549 178.801 177.300 -0.080 0.000 1.148 88 P CA 0.775 63.898 63.100 0.038 0.000 0.822 88 P CB 0.041 31.744 31.700 0.005 0.000 0.784 89 V N 0.307 120.204 119.914 -0.029 0.000 2.594 89 V HA -0.205 3.975 4.120 0.101 0.000 0.253 89 V C 1.279 177.335 176.094 -0.063 0.000 1.069 89 V CA 2.017 64.284 62.300 -0.055 0.000 1.082 89 V CB -1.063 30.744 31.823 -0.027 0.000 0.680 89 V HN 0.053 nan 8.190 nan 0.000 0.469 90 D N -0.376 120.026 120.400 0.003 0.000 2.351 90 D HA -0.141 4.560 4.640 0.101 0.000 0.216 90 D C 2.150 178.407 176.300 -0.073 0.000 0.968 90 D CA 0.616 54.654 54.000 0.063 0.000 0.899 90 D CB -0.303 40.648 40.800 0.252 0.000 0.907 90 D HN 0.433 nan 8.370 nan 0.000 0.514 91 R N 0.638 120.868 120.500 -0.450 0.000 2.120 91 R HA -0.124 4.277 4.340 0.101 0.000 0.234 91 R C 2.169 178.326 176.300 -0.238 0.000 1.123 91 R CA 1.069 56.776 56.100 -0.655 0.000 0.975 91 R CB -0.019 29.801 30.300 -0.801 0.000 0.866 91 R HN 0.230 nan 8.270 nan 0.000 0.446 92 V N -1.523 118.307 119.914 -0.139 0.000 2.515 92 V HA -0.148 4.033 4.120 0.101 0.000 0.250 92 V C 1.969 178.086 176.094 0.039 0.000 1.058 92 V CA 1.446 63.718 62.300 -0.047 0.000 1.064 92 V CB -0.482 31.309 31.823 -0.053 0.000 0.675 92 V HN 0.238 nan 8.190 nan 0.000 0.461 93 L N 0.320 121.568 121.223 0.041 0.000 2.131 93 L HA 0.072 4.473 4.340 0.101 0.000 0.206 93 L C 3.034 180.041 176.870 0.227 0.000 1.087 93 L CA 1.365 56.280 54.840 0.125 0.000 0.767 93 L CB -0.805 41.305 42.059 0.084 0.000 0.917 93 L HN 0.426 nan 8.230 nan 0.000 0.441 94 A N 0.516 123.433 122.820 0.162 0.000 1.883 94 A HA -0.228 4.153 4.320 0.101 0.000 0.217 94 A C 2.002 179.714 177.584 0.214 0.000 1.186 94 A CA 1.979 54.135 52.037 0.199 0.000 0.624 94 A CB -0.592 18.510 19.000 0.171 0.000 0.822 94 A HN 0.429 nan 8.150 nan 0.000 0.444 95 N N -1.044 117.736 118.700 0.133 0.000 2.166 95 N HA -0.133 4.668 4.740 0.101 0.000 0.186 95 N C 1.420 177.029 175.510 0.166 0.000 1.019 95 N CA 1.422 54.541 53.050 0.115 0.000 0.856 95 N CB -0.629 37.889 38.487 0.052 0.000 0.993 95 N HN 0.545 nan 8.380 nan 0.000 0.426 96 F N 0.907 120.899 119.950 0.071 0.000 2.069 96 F HA -0.162 4.427 4.527 0.103 0.000 0.298 96 F C 2.208 178.075 175.800 0.112 0.000 1.113 96 F CA 1.147 59.191 58.000 0.074 0.000 1.214 96 F CB -0.595 38.449 39.000 0.073 0.000 0.978 96 F HN -0.053 nan 8.300 nan 0.000 0.474 97 F N 0.690 120.703 119.950 0.105 0.000 2.102 97 F HA -0.197 4.393 4.527 0.105 0.000 0.298 97 F C 1.984 177.765 175.800 -0.032 0.000 1.105 97 F CA 1.854 59.862 58.000 0.013 0.000 1.239 97 F CB -0.524 38.540 39.000 0.108 0.000 0.991 97 F HN -0.058 nan 8.300 nan 0.000 0.474 98 L N -0.579 120.729 121.223 0.142 0.000 2.093 98 L HA -0.101 4.300 4.340 0.101 0.000 0.208 98 L C 2.734 179.572 176.870 -0.054 0.000 1.085 98 L CA 1.209 56.083 54.840 0.057 0.000 0.755 98 L CB -1.567 40.574 42.059 0.137 0.000 0.904 98 L HN 0.323 nan 8.230 nan 0.000 0.435 99 G N 0.302 109.063 108.800 -0.065 0.000 2.394 99 G HA2 -0.159 3.862 3.960 0.101 0.000 0.214 99 G HA3 -0.159 3.862 3.960 0.101 0.000 0.214 99 G C 1.542 176.347 174.900 -0.158 0.000 1.176 99 G CA 0.196 45.248 45.100 -0.079 0.000 0.786 99 G HN 0.093 nan 8.290 nan 0.000 0.533 100 I N 1.786 122.166 120.570 -0.316 0.000 2.163 100 I HA -0.119 4.112 4.170 0.101 0.000 0.243 100 I C 1.712 177.665 176.117 -0.273 0.000 1.085 100 I CA 1.142 62.231 61.300 -0.351 0.000 1.347 100 I CB -0.780 36.889 38.000 -0.552 0.000 1.044 100 I HN 0.136 nan 8.210 nan 0.000 0.408 101 N N 0.921 119.414 118.700 -0.345 0.000 2.398 101 N HA 0.116 4.917 4.740 0.101 0.000 0.188 101 N C 0.913 176.320 175.510 -0.172 0.000 1.122 101 N CA 0.733 53.596 53.050 -0.311 0.000 0.866 101 N CB 0.234 38.403 38.487 -0.531 0.000 0.970 101 N HN 0.289 nan 8.380 nan 0.000 0.462 102 A N 0.135 122.894 122.820 -0.101 0.000 2.640 102 A HA -0.189 4.192 4.320 0.101 0.000 0.300 102 A C 0.304 177.886 177.584 -0.002 0.000 1.499 102 A CA 0.241 52.277 52.037 -0.001 0.000 0.759 102 A CB -2.242 16.780 19.000 0.037 0.000 1.048 102 A HN 0.057 nan 8.150 nan 0.000 0.450 103 V N 1.385 121.293 119.914 -0.010 0.000 2.475 103 V HA 0.097 4.278 4.120 0.101 0.000 0.292 103 V C 0.210 176.351 176.094 0.079 0.000 1.003 103 V CA 0.293 62.605 62.300 0.021 0.000 1.120 103 V CB 0.761 32.626 31.823 0.071 0.000 0.937 103 V HN 0.674 nan 8.190 nan 0.000 0.476 104 P HA 0.059 nan 4.420 nan 0.000 0.239 104 P C 0.552 177.928 177.300 0.127 0.000 1.188 104 P CA 0.194 63.368 63.100 0.124 0.000 0.794 104 P CB 0.146 31.836 31.700 -0.016 0.000 0.937 105 C N -0.623 118.740 119.300 0.105 0.000 2.411 105 C HA 0.673 5.193 4.460 0.101 0.000 0.358 105 C C -2.342 172.743 174.990 0.159 0.000 1.349 105 C CA -2.356 56.730 59.018 0.114 0.000 2.326 105 C CB -0.420 27.377 27.740 0.096 0.000 2.166 105 C HN 0.045 nan 8.230 nan 0.000 0.609 106 P HA 0.314 nan 4.420 nan 0.000 0.266 106 P C -0.180 177.369 177.300 0.415 0.000 1.195 106 P CA 0.822 64.090 63.100 0.281 0.000 0.768 106 P CB 0.365 32.227 31.700 0.269 0.000 0.838 107 T N -0.316 114.460 114.554 0.369 0.000 2.912 107 T HA 0.712 5.123 4.350 0.101 0.000 0.299 107 T C -1.042 173.665 174.700 0.012 0.000 1.052 107 T CA -0.947 61.310 62.100 0.262 0.000 0.996 107 T CB 2.086 71.061 68.868 0.179 0.000 1.070 107 T HN 0.372 nan 8.240 nan 0.000 0.465 108 K N 1.553 121.792 120.400 -0.269 0.000 2.527 108 K HA 0.609 4.990 4.320 0.101 0.000 0.260 108 K C -1.895 174.427 176.600 -0.463 0.000 0.937 108 K CA -0.990 54.946 56.287 -0.585 0.000 0.826 108 K CB 2.355 34.048 32.500 -1.345 0.000 1.359 108 K HN 0.607 nan 8.250 nan 0.000 0.434 109 F N 3.807 123.377 119.950 -0.634 0.000 2.404 109 F HA 0.582 5.170 4.527 0.103 0.000 0.339 109 F C -1.452 173.909 175.800 -0.731 0.000 1.105 109 F CA -0.275 57.464 58.000 -0.436 0.000 1.087 109 F CB 0.542 39.392 39.000 -0.251 0.000 1.143 109 F HN 0.379 nan 8.300 nan 0.000 0.491 110 F N 1.687 121.054 119.950 -0.971 0.000 2.603 110 F HA 0.383 4.971 4.527 0.102 0.000 0.317 110 F C 0.707 175.950 175.800 -0.928 0.000 1.066 110 F CA -0.643 56.915 58.000 -0.737 0.000 0.941 110 F CB 2.234 40.991 39.000 -0.405 0.000 1.291 110 F HN 0.425 nan 8.300 nan 0.000 0.472 111 T N -3.542 110.827 114.554 -0.308 0.000 3.084 111 T HA 0.214 4.625 4.350 0.101 0.000 0.270 111 T C 0.035 174.692 174.700 -0.073 0.000 1.008 111 T CA -0.177 61.809 62.100 -0.190 0.000 0.900 111 T CB 0.106 68.916 68.868 -0.097 0.000 1.084 111 T HN 0.421 nan 8.240 nan 0.000 0.538 112 S N 0.747 116.431 115.700 -0.027 0.000 2.498 112 S HA 0.361 4.892 4.470 0.101 0.000 0.317 112 S C 0.825 175.363 174.600 -0.103 0.000 1.090 112 S CA -0.589 57.590 58.200 -0.036 0.000 1.089 112 S CB 1.840 65.040 63.200 -0.001 0.000 0.997 112 S HN 0.405 nan 8.310 nan 0.000 0.470 113 E N 3.496 123.634 120.200 -0.103 0.000 2.110 113 E HA -0.131 4.280 4.350 0.101 0.000 0.193 113 E C 2.079 178.588 176.600 -0.152 0.000 0.988 113 E CA 0.870 57.190 56.400 -0.133 0.000 0.804 113 E CB 0.124 29.771 29.700 -0.087 0.000 0.745 113 E HN 0.548 nan 8.360 nan 0.000 0.458 114 R N 0.298 120.735 120.500 -0.106 0.000 2.075 114 R HA -0.101 4.299 4.340 0.101 0.000 0.232 114 R C 1.791 178.023 176.300 -0.114 0.000 1.126 114 R CA 1.615 57.662 56.100 -0.088 0.000 0.963 114 R CB -0.944 29.328 30.300 -0.048 0.000 0.858 114 R HN 0.445 nan 8.270 nan 0.000 0.435 115 D N 0.111 120.436 120.400 -0.124 0.000 2.117 115 D HA -0.041 4.660 4.640 0.101 0.000 0.197 115 D C 1.935 177.926 176.300 -0.515 0.000 0.987 115 D CA 1.720 55.641 54.000 -0.133 0.000 0.829 115 D CB -0.609 40.225 40.800 0.057 0.000 0.961 115 D HN 0.396 nan 8.370 nan 0.000 0.460 116 A N 0.684 122.962 122.820 -0.903 0.000 1.845 116 A HA -0.141 4.239 4.320 0.101 0.000 0.215 116 A C 2.398 179.688 177.584 -0.490 0.000 1.195 116 A CA 1.098 52.319 52.037 -1.359 0.000 0.616 116 A CB -0.971 17.522 19.000 -0.845 0.000 0.832 116 A HN 0.216 nan 8.150 nan 0.000 0.443 117 L N -0.619 120.443 121.223 -0.269 0.000 2.079 117 L HA -0.186 4.215 4.340 0.101 0.000 0.210 117 L C 2.804 179.636 176.870 -0.062 0.000 1.081 117 L CA 1.777 56.547 54.840 -0.117 0.000 0.752 117 L CB -0.835 41.169 42.059 -0.092 0.000 0.896 117 L HN 0.393 nan 8.230 nan 0.000 0.433 118 T N -1.563 112.956 114.554 -0.058 0.000 2.746 118 T HA -0.257 4.154 4.350 0.101 0.000 0.267 118 T C 1.339 176.077 174.700 0.063 0.000 1.039 118 T CA 1.511 63.612 62.100 0.001 0.000 1.142 118 T CB -0.383 68.497 68.868 0.019 0.000 0.866 118 T HN 0.509 nan 8.240 nan 0.000 0.444 119 W N 1.680 122.916 121.300 -0.107 0.000 2.363 119 W HA 0.007 4.727 4.660 0.100 0.000 0.296 119 W C 1.648 178.164 176.519 -0.005 0.000 1.212 119 W CA 0.750 58.092 57.345 -0.006 0.000 1.260 119 W CB -0.448 29.079 29.460 0.111 0.000 1.131 119 W HN 0.161 nan 8.180 nan 0.000 0.530 120 L N 0.528 121.800 121.223 0.082 0.000 2.191 120 L HA -0.150 4.250 4.340 0.101 0.000 0.212 120 L C 2.593 179.381 176.870 -0.137 0.000 1.103 120 L CA 1.139 55.936 54.840 -0.070 0.000 0.769 120 L CB -1.175 40.905 42.059 0.036 0.000 0.908 120 L HN 0.091 nan 8.230 nan 0.000 0.438 121 A N -0.275 122.489 122.820 -0.094 0.000 2.119 121 A HA -0.013 4.368 4.320 0.101 0.000 0.217 121 A C 1.594 179.105 177.584 -0.121 0.000 1.153 121 A CA 0.459 52.444 52.037 -0.088 0.000 0.692 121 A CB -0.470 18.499 19.000 -0.051 0.000 0.799 121 A HN 0.342 nan 8.150 nan 0.000 0.458 122 L N 2.059 123.170 121.223 -0.186 0.000 2.697 122 L HA 0.103 4.504 4.340 0.101 0.000 0.239 122 L C 0.835 177.567 176.870 -0.230 0.000 1.430 122 L CA 0.126 54.846 54.840 -0.200 0.000 1.193 122 L CB -1.047 40.872 42.059 -0.234 0.000 1.516 122 L HN 0.554 nan 8.230 nan 0.000 0.439 123 T N 0.000 114.456 114.554 -0.163 0.000 3.816 123 T HA 0.000 4.411 4.350 0.101 0.000 0.228 123 T CA 0.000 62.020 62.100 -0.134 0.000 1.349 123 T CB 0.000 68.785 68.868 -0.138 0.000 0.612 123 T HN 0.000 nan 8.240 nan 0.000 0.658