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 3nhm_1_A DATA FIRST_RESID 19 DATA SEQUENCE PKVLIVENSW TXRETLRLLL SGEFDCTTAA DGASGLQQAL AHPPDVLISD DATA SEQUENCE VNXDGXDGYA LCGHFRSEPT LKHIPVIFVS GYAXXXXXPA DQPVPDAYLV DATA SEQUENCE KPVKPPVLIA QLHALLARAE 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 19 P HA 0.000 nan 4.420 nan 0.000 0.216 19 P C 0.000 177.440 177.300 0.233 0.000 1.155 19 P CA 0.000 63.239 63.100 0.232 0.000 0.800 19 P CB 0.000 31.921 31.700 0.368 0.000 0.726 20 K N 1.113 121.601 120.400 0.145 0.000 2.285 20 K HA 0.548 4.869 4.320 0.002 0.000 0.286 20 K C -0.618 176.019 176.600 0.062 0.000 1.072 20 K CA -0.607 55.742 56.287 0.104 0.000 0.913 20 K CB 1.195 33.746 32.500 0.086 0.000 1.067 20 K HN 0.126 nan 8.250 nan 0.000 0.479 21 V N 4.911 124.843 119.914 0.031 0.000 2.417 21 V HA 0.249 4.370 4.120 0.002 0.000 0.291 21 V C -0.746 175.334 176.094 -0.024 0.000 1.024 21 V CA -0.993 61.274 62.300 -0.055 0.000 0.861 21 V CB 1.429 33.144 31.823 -0.181 0.000 0.985 21 V HN 0.529 nan 8.190 nan 0.000 0.436 22 L N 7.230 128.441 121.223 -0.019 0.000 2.265 22 L HA 0.617 4.958 4.340 0.002 0.000 0.289 22 L C -0.505 176.342 176.870 -0.039 0.000 1.033 22 L CA 0.285 55.126 54.840 0.002 0.000 0.814 22 L CB 0.869 42.965 42.059 0.061 0.000 1.203 22 L HN 0.542 nan 8.230 nan 0.000 0.423 23 I N 6.189 126.738 120.570 -0.035 0.000 2.328 23 I HA 0.350 4.521 4.170 0.002 0.000 0.287 23 I C -0.701 175.389 176.117 -0.044 0.000 1.012 23 I CA -0.659 60.608 61.300 -0.055 0.000 1.195 23 I CB 1.530 39.500 38.000 -0.049 0.000 1.350 23 I HN 0.247 nan 8.210 nan 0.000 0.464 24 V N 5.744 125.617 119.914 -0.069 0.000 2.370 24 V HA 0.560 4.681 4.120 0.002 0.000 0.283 24 V C -0.340 175.704 176.094 -0.083 0.000 1.023 24 V CA -0.353 61.908 62.300 -0.065 0.000 0.857 24 V CB 1.440 33.213 31.823 -0.083 0.000 0.985 24 V HN 0.789 nan 8.190 nan 0.000 0.443 25 E N 3.989 124.156 120.200 -0.056 0.000 2.451 25 E HA 0.330 4.681 4.350 0.002 0.000 0.295 25 E C -0.059 176.526 176.600 -0.024 0.000 0.966 25 E CA -0.469 55.895 56.400 -0.060 0.000 0.808 25 E CB 1.154 30.814 29.700 -0.066 0.000 1.242 25 E HN 0.292 nan 8.360 nan 0.000 0.412 26 N N 1.342 120.027 118.700 -0.025 0.000 2.188 26 N HA -0.069 4.673 4.740 0.002 0.000 0.184 26 N C 0.170 175.700 175.510 0.034 0.000 1.018 26 N CA 0.959 54.013 53.050 0.007 0.000 0.858 26 N CB -0.031 38.456 38.487 -0.001 0.000 0.989 26 N HN 0.397 nan 8.380 nan 0.000 0.426 27 S N 1.813 117.511 115.700 -0.004 0.000 2.455 27 S HA 0.040 4.511 4.470 0.002 0.000 0.278 27 S C 1.486 176.080 174.600 -0.010 0.000 1.216 27 S CA -0.877 57.304 58.200 -0.032 0.000 1.055 27 S CB 0.002 63.133 63.200 -0.115 0.000 0.939 27 S HN 0.438 nan 8.310 nan 0.000 0.494 28 W N 5.246 126.533 121.300 -0.021 0.000 2.363 28 W HA -0.061 4.600 4.660 0.002 0.000 0.296 28 W C 0.646 177.154 176.519 -0.019 0.000 1.212 28 W CA 0.858 58.192 57.345 -0.019 0.000 1.260 28 W CB -2.092 27.359 29.460 -0.015 0.000 1.131 28 W HN 0.658 nan 8.180 nan 0.000 0.530 32 E N 0.727 120.945 120.200 0.029 0.000 2.150 32 E HA -0.018 4.333 4.350 0.002 0.000 0.193 32 E C 1.187 177.792 176.600 0.008 0.000 0.985 32 E CA 2.285 58.717 56.400 0.054 0.000 0.814 32 E CB 0.019 29.797 29.700 0.130 0.000 0.752 32 E HN 0.326 nan 8.360 nan 0.000 0.466 33 T N 0.663 115.194 114.554 -0.037 0.000 2.708 33 T HA -0.090 4.261 4.350 0.002 0.000 0.266 33 T C 1.793 176.479 174.700 -0.024 0.000 1.037 33 T CA 1.319 63.394 62.100 -0.042 0.000 1.146 33 T CB -0.228 68.596 68.868 -0.074 0.000 0.865 33 T HN 0.129 nan 8.240 nan 0.000 0.435 34 L N 0.471 121.675 121.223 -0.031 0.000 2.046 34 L HA -0.058 4.283 4.340 0.002 0.000 0.208 34 L C 2.867 179.733 176.870 -0.006 0.000 1.077 34 L CA 1.323 56.147 54.840 -0.028 0.000 0.747 34 L CB -0.565 41.466 42.059 -0.048 0.000 0.896 34 L HN 0.172 nan 8.230 nan 0.000 0.432 35 R N 0.818 121.319 120.500 0.002 0.000 2.094 35 R HA -0.200 4.142 4.340 0.002 0.000 0.239 35 R C 2.351 178.671 176.300 0.034 0.000 1.137 35 R CA 1.715 57.827 56.100 0.020 0.000 0.943 35 R CB -0.326 29.991 30.300 0.027 0.000 0.850 35 R HN 0.286 nan 8.270 nan 0.000 0.433 36 L N 0.489 121.730 121.223 0.029 0.000 2.083 36 L HA -0.190 4.151 4.340 0.002 0.000 0.209 36 L C 2.359 179.250 176.870 0.034 0.000 1.083 36 L CA 0.679 55.538 54.840 0.031 0.000 0.752 36 L CB -0.356 41.718 42.059 0.026 0.000 0.899 36 L HN 0.216 nan 8.230 nan 0.000 0.433 37 L N -0.659 120.581 121.223 0.029 0.000 2.141 37 L HA -0.158 4.184 4.340 0.002 0.000 0.209 37 L C 2.182 179.093 176.870 0.069 0.000 1.094 37 L CA 1.640 56.501 54.840 0.036 0.000 0.763 37 L CB -0.491 41.580 42.059 0.020 0.000 0.908 37 L HN 0.185 nan 8.230 nan 0.000 0.437 38 L N -2.205 119.070 121.223 0.087 0.000 2.529 38 L HA 0.038 4.379 4.340 0.002 0.000 0.223 38 L C 2.182 179.173 176.870 0.202 0.000 1.113 38 L CA 0.055 55.006 54.840 0.185 0.000 0.861 38 L CB -0.352 41.789 42.059 0.136 0.000 1.012 38 L HN 0.081 nan 8.230 nan 0.000 0.461 39 S N 0.688 116.455 115.700 0.111 0.000 2.465 39 S HA -0.138 4.333 4.470 0.002 0.000 0.241 39 S C 2.069 176.699 174.600 0.050 0.000 1.000 39 S CA 1.141 59.390 58.200 0.082 0.000 0.964 39 S CB -0.398 62.834 63.200 0.052 0.000 0.763 39 S HN 0.640 nan 8.310 nan 0.000 0.512 40 G N 2.274 111.099 108.800 0.041 0.000 2.453 40 G HA2 -0.199 3.762 3.960 0.002 0.000 0.215 40 G HA3 -0.199 3.762 3.960 0.002 0.000 0.215 40 G C 1.048 175.906 174.900 -0.070 0.000 1.201 40 G CA 0.915 46.012 45.100 -0.005 0.000 0.784 40 G HN 0.704 nan 8.290 nan 0.000 0.545 41 E N -1.099 118.997 120.200 -0.172 0.000 2.603 41 E HA 0.324 4.675 4.350 0.002 0.000 0.211 41 E C -0.831 175.334 176.600 -0.724 0.000 0.995 41 E CA -0.452 55.693 56.400 -0.425 0.000 0.990 41 E CB 0.343 29.736 29.700 -0.512 0.000 1.036 41 E HN 0.338 nan 8.360 nan 0.000 0.475 42 F N 1.055 121.012 119.950 0.011 0.000 2.588 42 F HA 0.287 4.814 4.527 0.001 0.000 0.310 42 F C -0.504 175.297 175.800 0.001 0.000 1.082 42 F CA -1.557 56.441 58.000 -0.003 0.000 0.929 42 F CB 1.891 40.870 39.000 -0.034 0.000 1.254 42 F HN -0.222 nan 8.300 nan 0.000 0.455 43 D N 1.901 122.426 120.400 0.208 0.000 2.479 43 D HA 0.343 4.984 4.640 0.002 0.000 0.218 43 D C -1.001 175.360 176.300 0.100 0.000 1.131 43 D CA 0.024 54.092 54.000 0.113 0.000 0.916 43 D CB 0.213 41.063 40.800 0.084 0.000 1.022 43 D HN 0.449 nan 8.370 nan 0.000 0.515 44 C N 3.002 122.352 119.300 0.083 0.000 2.435 44 C HA 0.592 5.053 4.460 0.002 0.000 0.375 44 C C 0.606 175.614 174.990 0.029 0.000 1.281 44 C CA -0.695 58.352 59.018 0.049 0.000 1.963 44 C CB 0.538 28.304 27.740 0.044 0.000 2.490 44 C HN 0.531 nan 8.230 nan 0.000 0.557 45 T N 2.017 116.583 114.554 0.020 0.000 2.888 45 T HA 0.571 4.922 4.350 0.002 0.000 0.284 45 T C -0.139 174.568 174.700 0.013 0.000 1.017 45 T CA -0.188 61.921 62.100 0.016 0.000 1.022 45 T CB 1.714 70.594 68.868 0.021 0.000 1.013 45 T HN 0.724 nan 8.240 nan 0.000 0.465 46 T N 1.496 116.059 114.554 0.015 0.000 2.893 46 T HA 0.734 5.085 4.350 0.002 0.000 0.293 46 T C -1.427 173.284 174.700 0.019 0.000 1.027 46 T CA -0.443 61.666 62.100 0.015 0.000 0.988 46 T CB 1.164 70.046 68.868 0.024 0.000 1.043 46 T HN 0.839 nan 8.240 nan 0.000 0.461 47 A N 1.573 124.402 122.820 0.015 0.000 2.455 47 A HA 0.784 5.105 4.320 0.002 0.000 0.300 47 A C 0.768 178.360 177.584 0.013 0.000 1.040 47 A CA -0.165 51.882 52.037 0.016 0.000 0.697 47 A CB 1.152 20.164 19.000 0.019 0.000 1.265 47 A HN 0.964 nan 8.150 nan 0.000 0.407 48 A N 1.275 124.107 122.820 0.020 0.000 2.119 48 A HA 0.381 4.702 4.320 0.002 0.000 0.217 48 A C 0.501 178.090 177.584 0.008 0.000 1.153 48 A CA 1.852 53.903 52.037 0.024 0.000 0.692 48 A CB -0.557 18.463 19.000 0.033 0.000 0.799 48 A HN 1.115 nan 8.150 nan 0.000 0.458 49 D N -5.750 114.650 120.400 0.001 0.000 2.639 49 D HA 0.424 5.065 4.640 0.002 0.000 0.271 49 D C 0.898 177.194 176.300 -0.008 0.000 1.254 49 D CA -0.051 53.944 54.000 -0.008 0.000 0.810 49 D CB 0.369 41.169 40.800 0.000 0.000 1.351 49 D HN -0.073 nan 8.370 nan 0.000 0.427 50 G N -0.061 108.732 108.800 -0.012 0.000 2.459 50 G HA2 -0.141 3.820 3.960 0.002 0.000 0.217 50 G HA3 -0.141 3.820 3.960 0.002 0.000 0.217 50 G C 1.461 176.368 174.900 0.011 0.000 1.183 50 G CA 1.687 46.788 45.100 0.001 0.000 0.776 50 G HN 0.765 nan 8.290 nan 0.000 0.552 51 A N 0.669 123.490 122.820 0.001 0.000 1.884 51 A HA -0.154 4.167 4.320 0.002 0.000 0.219 51 A C 2.704 180.283 177.584 -0.008 0.000 1.197 51 A CA 2.889 54.916 52.037 -0.017 0.000 0.637 51 A CB -1.096 17.898 19.000 -0.009 0.000 0.827 51 A HN 0.590 nan 8.150 nan 0.000 0.450 52 S N -0.781 114.921 115.700 0.004 0.000 2.368 52 S HA -0.013 4.459 4.470 0.002 0.000 0.225 52 S C 2.061 176.677 174.600 0.028 0.000 1.030 52 S CA 1.764 59.971 58.200 0.012 0.000 0.999 52 S CB -0.809 62.398 63.200 0.012 0.000 0.844 52 S HN 0.745 nan 8.310 nan 0.000 0.459 53 G N 1.595 110.416 108.800 0.036 0.000 2.418 53 G HA2 -0.149 3.812 3.960 0.002 0.000 0.217 53 G HA3 -0.149 3.812 3.960 0.002 0.000 0.217 53 G C 1.396 176.371 174.900 0.125 0.000 1.158 53 G CA 1.100 46.242 45.100 0.070 0.000 0.771 53 G HN 0.525 nan 8.290 nan 0.000 0.545 54 L N 0.539 121.828 121.223 0.110 0.000 2.046 54 L HA -0.030 4.311 4.340 0.002 0.000 0.208 54 L C 2.890 179.770 176.870 0.017 0.000 1.077 54 L CA 1.927 56.828 54.840 0.102 0.000 0.747 54 L CB -0.717 41.336 42.059 -0.011 0.000 0.896 54 L HN 0.358 nan 8.230 nan 0.000 0.432 55 Q N -0.891 118.912 119.800 0.005 0.000 2.020 55 Q HA -0.269 4.072 4.340 0.002 0.000 0.202 55 Q C 2.208 178.223 176.000 0.025 0.000 0.982 55 Q CA 2.174 57.977 55.803 -0.001 0.000 0.838 55 Q CB -0.331 28.408 28.738 0.003 0.000 0.899 55 Q HN 0.659 nan 8.270 nan 0.000 0.423 56 Q N 0.263 120.094 119.800 0.051 0.000 2.084 56 Q HA -0.154 4.187 4.340 0.002 0.000 0.202 56 Q C 2.172 178.228 176.000 0.093 0.000 0.978 56 Q CA 1.258 57.110 55.803 0.082 0.000 0.844 56 Q CB -0.262 28.520 28.738 0.073 0.000 0.898 56 Q HN 0.386 nan 8.270 nan 0.000 0.426 57 A N 1.166 124.031 122.820 0.075 0.000 1.865 57 A HA -0.188 4.133 4.320 0.002 0.000 0.217 57 A C 2.114 179.666 177.584 -0.054 0.000 1.191 57 A CA 1.254 53.311 52.037 0.033 0.000 0.623 57 A CB -0.864 18.145 19.000 0.016 0.000 0.826 57 A HN 0.297 nan 8.150 nan 0.000 0.444 58 L N -0.760 120.410 121.223 -0.089 0.000 2.043 58 L HA -0.267 4.074 4.340 0.002 0.000 0.212 58 L C 3.117 179.932 176.870 -0.091 0.000 1.075 58 L CA 1.239 56.017 54.840 -0.104 0.000 0.752 58 L CB -0.565 41.440 42.059 -0.090 0.000 0.891 58 L HN 0.477 nan 8.230 nan 0.000 0.432 59 A N -1.008 121.777 122.820 -0.058 0.000 1.877 59 A HA -0.155 4.166 4.320 0.002 0.000 0.216 59 A C 0.328 177.669 177.584 -0.405 0.000 1.186 59 A CA 1.374 53.324 52.037 -0.144 0.000 0.620 59 A CB -0.466 18.563 19.000 0.048 0.000 0.822 59 A HN 0.554 nan 8.150 nan 0.000 0.443 60 H N -1.681 117.386 119.070 -0.004 0.000 2.974 60 H HA 0.383 4.940 4.556 0.001 0.000 0.285 60 H C -3.003 172.332 175.328 0.011 0.000 1.227 60 H CA -1.937 54.116 56.048 0.008 0.000 1.569 60 H CB 0.462 30.233 29.762 0.016 0.000 1.648 60 H HN 0.116 nan 8.280 nan 0.000 0.521 61 P HA -0.022 nan 4.420 nan 0.000 0.261 61 P C -2.302 175.053 177.300 0.092 0.000 1.183 61 P CA -0.681 62.446 63.100 0.046 0.000 0.761 61 P CB 0.508 32.236 31.700 0.047 0.000 0.785 62 P HA 0.142 nan 4.420 nan 0.000 0.278 62 P C -0.168 177.179 177.300 0.077 0.000 1.266 62 P CA -0.131 63.026 63.100 0.096 0.000 0.807 62 P CB 1.289 33.052 31.700 0.105 0.000 1.094 63 D N -1.151 119.292 120.400 0.070 0.000 2.289 63 D HA 0.081 4.722 4.640 0.002 0.000 0.207 63 D C 0.349 176.658 176.300 0.016 0.000 0.966 63 D CA 0.912 54.949 54.000 0.062 0.000 0.868 63 D CB 0.532 41.385 40.800 0.088 0.000 0.943 63 D HN 0.063 nan 8.370 nan 0.000 0.514 64 V N 0.604 120.517 119.914 -0.002 0.000 3.023 64 V HA 0.351 4.472 4.120 0.002 0.000 0.294 64 V C -2.073 173.987 176.094 -0.057 0.000 1.324 64 V CA -0.994 61.278 62.300 -0.047 0.000 0.979 64 V CB 2.493 34.253 31.823 -0.106 0.000 1.093 64 V HN -0.083 nan 8.190 nan 0.000 0.434 65 L N 6.592 127.762 121.223 -0.088 0.000 2.329 65 L HA 0.756 5.097 4.340 0.002 0.000 0.279 65 L C -0.943 175.832 176.870 -0.158 0.000 1.014 65 L CA 0.009 54.765 54.840 -0.140 0.000 0.814 65 L CB 1.588 43.457 42.059 -0.317 0.000 1.257 65 L HN 0.637 nan 8.230 nan 0.000 0.424 66 I N 4.170 124.654 120.570 -0.143 0.000 2.389 66 I HA 0.501 4.672 4.170 0.002 0.000 0.288 66 I C -0.425 175.613 176.117 -0.131 0.000 0.999 66 I CA -0.289 60.933 61.300 -0.129 0.000 1.129 66 I CB 1.773 39.692 38.000 -0.135 0.000 1.288 66 I HN 0.667 nan 8.210 nan 0.000 0.444 67 S N 4.143 119.767 115.700 -0.126 0.000 2.564 67 S HA 0.415 4.886 4.470 0.002 0.000 0.274 67 S C -1.217 173.188 174.600 -0.326 0.000 1.124 67 S CA -0.648 57.425 58.200 -0.212 0.000 0.869 67 S CB 2.113 65.160 63.200 -0.254 0.000 1.105 67 S HN 0.649 nan 8.310 nan 0.000 0.472 68 D N 1.088 121.293 120.400 -0.326 0.000 2.348 68 D HA 0.488 5.129 4.640 0.002 0.000 0.249 68 D C 0.940 176.925 176.300 -0.525 0.000 1.110 68 D CA -0.396 53.400 54.000 -0.339 0.000 0.967 68 D CB 1.310 41.990 40.800 -0.200 0.000 1.139 68 D HN 0.196 nan 8.370 nan 0.000 0.466 69 V N 1.209 120.853 119.914 -0.450 0.000 2.484 69 V HA 0.127 4.248 4.120 0.002 0.000 0.236 69 V C 1.012 177.006 176.094 -0.167 0.000 1.062 69 V CA 0.543 62.578 62.300 -0.442 0.000 1.081 69 V CB -0.765 30.910 31.823 -0.247 0.000 0.751 69 V HN 0.536 nan 8.190 nan 0.000 0.484 76 G N -0.313 108.353 108.800 -0.223 0.000 2.529 76 G HA2 -0.329 3.632 3.960 0.002 0.000 0.219 76 G HA3 -0.329 3.632 3.960 0.002 0.000 0.219 76 G C 1.000 175.772 174.900 -0.213 0.000 1.177 76 G CA 1.235 46.009 45.100 -0.544 0.000 0.773 76 G HN 0.526 nan 8.290 nan 0.000 0.573 77 Y N 1.206 121.541 120.300 0.059 0.000 2.224 77 Y HA 0.031 4.582 4.550 0.002 0.000 0.289 77 Y C 3.150 179.136 175.900 0.144 0.000 1.146 77 Y CA 0.937 59.182 58.100 0.242 0.000 1.182 77 Y CB -0.367 38.208 38.460 0.192 0.000 0.983 77 Y HN 0.280 nan 8.280 nan 0.000 0.524 78 A N -0.312 122.638 122.820 0.217 0.000 1.930 78 A HA -0.157 4.164 4.320 0.002 0.000 0.217 78 A C 2.149 179.854 177.584 0.201 0.000 1.175 78 A CA 1.522 53.650 52.037 0.153 0.000 0.627 78 A CB -0.966 18.113 19.000 0.131 0.000 0.815 78 A HN 0.425 nan 8.150 nan 0.000 0.443 79 L N -0.415 120.911 121.223 0.171 0.000 2.017 79 L HA -0.147 4.194 4.340 0.002 0.000 0.208 79 L C 2.515 179.494 176.870 0.180 0.000 1.073 79 L CA 2.273 57.222 54.840 0.180 0.000 0.745 79 L CB -1.087 40.978 42.059 0.010 0.000 0.894 79 L HN 0.484 nan 8.230 nan 0.000 0.432 80 C N 0.088 119.461 119.300 0.123 0.000 2.429 80 C HA -0.041 4.420 4.460 0.002 0.000 0.277 80 C C 2.859 177.956 174.990 0.179 0.000 1.262 80 C CA 0.791 59.866 59.018 0.096 0.000 1.733 80 C CB -1.704 26.092 27.740 0.093 0.000 2.010 80 C HN 0.737 nan 8.230 nan 0.000 0.483 81 G N -1.020 107.880 108.800 0.166 0.000 2.440 81 G HA2 -0.240 3.721 3.960 0.002 0.000 0.218 81 G HA3 -0.240 3.721 3.960 0.002 0.000 0.218 81 G C 1.535 176.497 174.900 0.103 0.000 1.154 81 G CA 1.131 46.293 45.100 0.103 0.000 0.767 81 G HN 0.706 nan 8.290 nan 0.000 0.552 82 H N -0.584 118.594 119.070 0.179 0.000 2.353 82 H HA -0.020 4.537 4.556 0.002 0.000 0.300 82 H C 2.486 177.933 175.328 0.199 0.000 1.090 82 H CA 1.203 57.353 56.048 0.171 0.000 1.327 82 H CB -0.315 29.558 29.762 0.186 0.000 1.383 82 H HN 0.332 nan 8.280 nan 0.000 0.508 83 F N 1.431 121.474 119.950 0.153 0.000 2.095 83 F HA -0.183 4.345 4.527 0.001 0.000 0.298 83 F C 2.511 178.343 175.800 0.054 0.000 1.104 83 F CA 1.141 59.187 58.000 0.077 0.000 1.232 83 F CB -0.085 38.939 39.000 0.039 0.000 0.987 83 F HN 0.014 nan 8.300 nan 0.000 0.475 84 R N 0.023 120.665 120.500 0.238 0.000 2.152 84 R HA -0.086 4.255 4.340 0.002 0.000 0.232 84 R C 2.321 178.676 176.300 0.092 0.000 1.117 84 R CA 1.360 57.540 56.100 0.134 0.000 0.981 84 R CB -1.712 28.650 30.300 0.103 0.000 0.870 84 R HN 0.430 nan 8.270 nan 0.000 0.451 85 S N 0.155 115.910 115.700 0.091 0.000 2.425 85 S HA 0.022 4.493 4.470 0.002 0.000 0.225 85 S C 0.628 175.259 174.600 0.052 0.000 1.024 85 S CA 0.016 58.252 58.200 0.061 0.000 0.951 85 S CB 0.148 63.377 63.200 0.048 0.000 0.796 85 S HN 0.021 nan 8.310 nan 0.000 0.498 86 E N 2.874 123.102 120.200 0.046 0.000 2.217 86 E HA 0.236 4.587 4.350 0.002 0.000 0.279 86 E C -1.917 174.685 176.600 0.002 0.000 1.068 86 E CA -2.361 54.041 56.400 0.004 0.000 0.882 86 E CB 1.003 30.665 29.700 -0.063 0.000 1.039 86 E HN 0.203 nan 8.360 nan 0.000 0.418 87 P HA -0.166 nan 4.420 nan 0.000 0.217 87 P C 1.323 178.638 177.300 0.026 0.000 1.148 87 P CA 1.428 64.538 63.100 0.016 0.000 0.828 87 P CB 0.301 32.002 31.700 0.002 0.000 0.783 88 T N -2.456 112.099 114.554 0.001 0.000 3.088 88 T HA 0.061 4.412 4.350 0.002 0.000 0.259 88 T C 1.081 175.825 174.700 0.073 0.000 1.122 88 T CA 0.693 62.803 62.100 0.016 0.000 1.095 88 T CB -0.460 68.386 68.868 -0.035 0.000 0.930 88 T HN -0.019 nan 8.240 nan 0.000 0.508 89 L N -0.596 120.611 121.223 -0.025 0.000 3.039 89 L HA 0.418 4.759 4.340 0.002 0.000 0.269 89 L C 2.068 178.901 176.870 -0.062 0.000 1.169 89 L CA -0.167 54.555 54.840 -0.197 0.000 0.986 89 L CB -0.148 41.477 42.059 -0.724 0.000 1.377 89 L HN 0.054 nan 8.230 nan 0.000 0.575 90 K N 1.436 121.888 120.400 0.087 0.000 2.127 90 K HA -0.255 4.067 4.320 0.002 0.000 0.208 90 K C 2.162 178.839 176.600 0.129 0.000 1.047 90 K CA 2.243 58.600 56.287 0.117 0.000 0.927 90 K CB -0.094 32.473 32.500 0.111 0.000 0.716 90 K HN 0.564 nan 8.250 nan 0.000 0.450 91 H N -0.090 119.005 119.070 0.042 0.000 2.535 91 H HA 0.074 4.631 4.556 0.001 0.000 0.273 91 H C 0.571 175.940 175.328 0.067 0.000 0.983 91 H CA 0.044 56.119 56.048 0.045 0.000 1.238 91 H CB -0.649 29.130 29.762 0.029 0.000 1.412 91 H HN 0.125 nan 8.280 nan 0.000 0.562 92 I N 5.534 125.771 120.570 -0.554 0.000 2.664 92 I HA 0.032 4.203 4.170 0.002 0.000 0.284 92 I C -1.913 174.169 176.117 -0.058 0.000 1.154 92 I CA -1.525 59.596 61.300 -0.298 0.000 1.402 92 I CB 0.510 38.439 38.000 -0.118 0.000 1.395 92 I HN 0.044 nan 8.210 nan 0.000 0.545 93 P HA 0.108 nan 4.420 nan 0.000 0.271 93 P C -0.677 176.566 177.300 -0.095 0.000 1.216 93 P CA -0.038 63.027 63.100 -0.059 0.000 0.776 93 P CB 1.419 33.093 31.700 -0.044 0.000 0.881 94 V N 4.582 124.408 119.914 -0.147 0.000 2.604 94 V HA 0.432 4.553 4.120 0.002 0.000 0.305 94 V C 0.387 176.343 176.094 -0.229 0.000 1.043 94 V CA -0.684 61.488 62.300 -0.213 0.000 0.888 94 V CB 1.869 33.516 31.823 -0.293 0.000 0.995 94 V HN 0.393 nan 8.190 nan 0.000 0.429 95 I N 4.376 124.849 120.570 -0.162 0.000 2.436 95 I HA 0.470 4.641 4.170 0.002 0.000 0.289 95 I C -1.124 174.998 176.117 0.009 0.000 1.010 95 I CA -0.417 60.809 61.300 -0.124 0.000 1.098 95 I CB 1.773 39.706 38.000 -0.112 0.000 1.266 95 I HN 0.349 nan 8.210 nan 0.000 0.434 96 F N 5.414 125.159 119.950 -0.341 0.000 2.404 96 F HA 0.484 5.013 4.527 0.003 0.000 0.339 96 F C 0.170 175.649 175.800 -0.534 0.000 1.105 96 F CA -1.161 56.525 58.000 -0.524 0.000 1.087 96 F CB 1.847 40.347 39.000 -0.832 0.000 1.143 96 F HN -0.020 nan 8.300 nan 0.000 0.491 97 V N 3.011 122.764 119.914 -0.268 0.000 2.409 97 V HA 0.514 4.635 4.120 0.002 0.000 0.290 97 V C -0.318 175.642 176.094 -0.223 0.000 1.017 97 V CA -0.377 61.797 62.300 -0.211 0.000 0.841 97 V CB 1.494 33.233 31.823 -0.139 0.000 1.003 97 V HN 0.801 nan 8.190 nan 0.000 0.426 98 S N 3.117 118.720 115.700 -0.162 0.000 2.661 98 S HA 0.708 5.179 4.470 0.002 0.000 0.285 98 S C 1.070 175.665 174.600 -0.007 0.000 1.138 98 S CA 0.253 58.416 58.200 -0.062 0.000 0.855 98 S CB 2.036 65.249 63.200 0.021 0.000 1.136 98 S HN 0.809 nan 8.310 nan 0.000 0.484 99 G N 0.094 108.850 108.800 -0.074 0.000 2.623 99 G HA2 0.181 4.142 3.960 0.002 0.000 0.214 99 G HA3 0.181 4.142 3.960 0.002 0.000 0.214 99 G C -0.402 174.285 174.900 -0.355 0.000 1.138 99 G CA 0.553 45.501 45.100 -0.254 0.000 0.794 99 G HN 0.554 nan 8.290 nan 0.000 0.535 100 Y N 0.145 120.509 120.300 0.108 0.000 2.387 100 Y HA 0.653 5.204 4.550 0.002 0.000 0.336 100 Y C 0.745 176.761 175.900 0.194 0.000 1.067 100 Y CA -1.173 56.999 58.100 0.119 0.000 1.114 100 Y CB 1.528 40.050 38.460 0.102 0.000 1.208 100 Y HN 0.144 nan 8.280 nan 0.000 0.458 108 A N 1.683 124.504 122.820 0.002 0.000 2.019 108 A HA -0.148 4.173 4.320 0.002 0.000 0.219 108 A C 1.485 179.077 177.584 0.013 0.000 1.164 108 A CA 2.081 54.123 52.037 0.008 0.000 0.644 108 A CB -0.471 18.532 19.000 0.005 0.000 0.805 108 A HN 0.741 nan 8.150 nan 0.000 0.449 109 D N -1.339 119.067 120.400 0.010 0.000 2.348 109 D HA -0.030 4.611 4.640 0.002 0.000 0.211 109 D C 0.258 176.571 176.300 0.022 0.000 0.998 109 D CA 0.208 54.216 54.000 0.014 0.000 0.873 109 D CB -0.134 40.670 40.800 0.008 0.000 0.925 109 D HN 0.270 nan 8.370 nan 0.000 0.524 110 Q N 1.577 121.393 119.800 0.027 0.000 2.227 110 Q HA 0.376 4.717 4.340 0.002 0.000 0.245 110 Q C -2.088 173.961 176.000 0.082 0.000 0.926 110 Q CA -1.866 53.966 55.803 0.049 0.000 0.895 110 Q CB 1.170 29.928 28.738 0.033 0.000 1.230 110 Q HN 0.197 nan 8.270 nan 0.000 0.450 111 P HA 0.179 nan 4.420 nan 0.000 0.275 111 P C -0.773 176.643 177.300 0.192 0.000 1.228 111 P CA -0.251 62.928 63.100 0.131 0.000 0.786 111 P CB 0.817 32.599 31.700 0.137 0.000 0.927 112 V N -1.093 118.861 119.914 0.067 0.000 2.925 112 V HA 0.632 4.753 4.120 0.002 0.000 0.311 112 V C -2.647 173.312 176.094 -0.226 0.000 1.104 112 V CA -2.565 59.749 62.300 0.024 0.000 0.954 112 V CB 1.716 33.573 31.823 0.056 0.000 1.022 112 V HN 0.453 nan 8.190 nan 0.000 0.427 113 P HA 0.325 nan 4.420 nan 0.000 0.274 113 P C -0.328 176.787 177.300 -0.308 0.000 1.237 113 P CA -0.002 62.678 63.100 -0.702 0.000 0.793 113 P CB 1.120 32.057 31.700 -1.271 0.000 0.977 114 D N -0.418 119.834 120.400 -0.247 0.000 2.289 114 D HA 0.176 4.817 4.640 0.002 0.000 0.207 114 D C 0.614 176.862 176.300 -0.086 0.000 0.966 114 D CA 0.866 54.791 54.000 -0.125 0.000 0.868 114 D CB 0.523 41.264 40.800 -0.099 0.000 0.943 114 D HN 0.488 nan 8.370 nan 0.000 0.514 115 A N -0.066 122.691 122.820 -0.105 0.000 2.594 115 A HA 0.559 4.880 4.320 0.002 0.000 0.295 115 A C -2.041 175.558 177.584 0.026 0.000 1.071 115 A CA -0.634 51.389 52.037 -0.024 0.000 0.685 115 A CB 1.624 20.607 19.000 -0.029 0.000 1.285 115 A HN 0.111 nan 8.150 nan 0.000 0.405 116 Y N 1.226 121.501 120.300 -0.042 0.000 2.361 116 Y HA 0.633 5.183 4.550 0.001 0.000 0.328 116 Y C -1.553 174.363 175.900 0.027 0.000 1.044 116 Y CA -0.687 57.423 58.100 0.017 0.000 1.085 116 Y CB 1.408 39.890 38.460 0.038 0.000 1.194 116 Y HN 0.690 nan 8.280 nan 0.000 0.438 117 L N 6.821 128.168 121.223 0.206 0.000 2.346 117 L HA 0.629 4.970 4.340 0.002 0.000 0.276 117 L C -0.985 175.988 176.870 0.172 0.000 1.006 117 L CA -1.363 53.575 54.840 0.163 0.000 0.817 117 L CB 1.988 44.073 42.059 0.043 0.000 1.272 117 L HN 0.352 nan 8.230 nan 0.000 0.421 118 V N 2.964 122.982 119.914 0.174 0.000 2.407 118 V HA 0.238 4.360 4.120 0.002 0.000 0.278 118 V C 0.273 176.389 176.094 0.037 0.000 1.037 118 V CA -0.930 61.451 62.300 0.135 0.000 0.900 118 V CB 1.276 33.176 31.823 0.129 0.000 0.983 118 V HN 0.666 nan 8.190 nan 0.000 0.459 119 K N 4.928 125.325 120.400 -0.005 0.000 2.414 119 K HA 0.242 4.563 4.320 0.002 0.000 0.272 119 K C -2.343 174.232 176.600 -0.041 0.000 0.993 119 K CA -1.020 55.244 56.287 -0.038 0.000 0.964 119 K CB 0.088 32.547 32.500 -0.068 0.000 0.925 119 K HN 0.457 nan 8.250 nan 0.000 0.487 120 P HA 0.062 nan 4.420 nan 0.000 0.276 120 P C -1.033 176.253 177.300 -0.024 0.000 1.235 120 P CA -0.406 62.671 63.100 -0.038 0.000 0.772 120 P CB 0.720 32.398 31.700 -0.036 0.000 0.871 121 V N 4.499 124.397 119.914 -0.028 0.000 2.432 121 V HA 0.150 4.271 4.120 0.002 0.000 0.275 121 V C 0.612 176.697 176.094 -0.015 0.000 1.043 121 V CA -0.550 61.738 62.300 -0.018 0.000 0.925 121 V CB 0.617 32.423 31.823 -0.027 0.000 0.985 121 V HN 0.448 nan 8.190 nan 0.000 0.466 122 K N 6.438 126.835 120.400 -0.005 0.000 2.363 122 K HA 0.177 4.498 4.320 0.002 0.000 0.289 122 K C -1.745 174.857 176.600 0.004 0.000 1.063 122 K CA -1.233 55.053 56.287 -0.000 0.000 0.967 122 K CB 0.689 33.193 32.500 0.006 0.000 0.987 122 K HN 0.371 nan 8.250 nan 0.000 0.473 123 P HA -0.217 nan 4.420 nan 0.000 0.217 123 P C -1.607 175.710 177.300 0.029 0.000 1.158 123 P CA 1.484 64.592 63.100 0.012 0.000 0.887 123 P CB -0.542 31.166 31.700 0.014 0.000 0.792 124 P HA -0.111 nan 4.420 nan 0.000 0.216 124 P C 1.549 178.879 177.300 0.050 0.000 1.150 124 P CA 1.093 64.221 63.100 0.048 0.000 0.837 124 P CB -0.449 31.273 31.700 0.038 0.000 0.786 125 V N -0.394 119.540 119.914 0.033 0.000 2.295 125 V HA -0.213 3.908 4.120 0.002 0.000 0.246 125 V C 2.378 178.486 176.094 0.024 0.000 1.049 125 V CA 1.517 63.835 62.300 0.031 0.000 1.024 125 V CB -1.275 30.561 31.823 0.022 0.000 0.648 125 V HN 0.056 nan 8.190 nan 0.000 0.447 126 L N 0.099 121.327 121.223 0.008 0.000 1.989 126 L HA -0.174 4.167 4.340 0.002 0.000 0.211 126 L C 2.310 179.163 176.870 -0.028 0.000 1.071 126 L CA 2.000 56.827 54.840 -0.023 0.000 0.749 126 L CB -0.722 41.314 42.059 -0.039 0.000 0.890 126 L HN 0.157 nan 8.230 nan 0.000 0.431 127 I N 0.155 120.741 120.570 0.027 0.000 2.118 127 I HA -0.338 3.833 4.170 0.002 0.000 0.241 127 I C 2.701 178.888 176.117 0.116 0.000 1.070 127 I CA 1.717 63.074 61.300 0.095 0.000 1.327 127 I CB -1.917 36.198 38.000 0.193 0.000 1.034 127 I HN 0.397 nan 8.210 nan 0.000 0.405 128 A N 0.055 122.963 122.820 0.147 0.000 1.940 128 A HA -0.236 4.085 4.320 0.002 0.000 0.219 128 A C 2.257 179.910 177.584 0.117 0.000 1.176 128 A CA 1.439 53.581 52.037 0.175 0.000 0.631 128 A CB -0.535 18.533 19.000 0.113 0.000 0.814 128 A HN 0.433 nan 8.150 nan 0.000 0.446 129 Q N -0.306 119.521 119.800 0.044 0.000 2.050 129 Q HA -0.104 4.237 4.340 0.002 0.000 0.202 129 Q C 2.220 178.206 176.000 -0.023 0.000 0.980 129 Q CA 1.327 57.136 55.803 0.009 0.000 0.840 129 Q CB -0.511 28.216 28.738 -0.019 0.000 0.898 129 Q HN 0.743 nan 8.270 nan 0.000 0.424 130 L N -0.560 120.600 121.223 -0.106 0.000 2.012 130 L HA -0.260 4.081 4.340 0.002 0.000 0.210 130 L C 2.332 179.167 176.870 -0.059 0.000 1.073 130 L CA 1.625 56.332 54.840 -0.220 0.000 0.748 130 L CB -0.577 41.125 42.059 -0.595 0.000 0.891 130 L HN 0.381 nan 8.230 nan 0.000 0.431 131 H N -1.009 118.147 119.070 0.143 0.000 2.353 131 H HA -0.144 4.413 4.556 0.002 0.000 0.300 131 H C 2.269 177.648 175.328 0.085 0.000 1.090 131 H CA 1.076 57.220 56.048 0.160 0.000 1.327 131 H CB -0.004 29.852 29.762 0.158 0.000 1.383 131 H HN 0.414 nan 8.280 nan 0.000 0.508 132 A N 0.929 123.854 122.820 0.174 0.000 1.858 132 A HA -0.144 4.178 4.320 0.002 0.000 0.216 132 A C 2.345 179.971 177.584 0.070 0.000 1.190 132 A CA 1.330 53.427 52.037 0.101 0.000 0.617 132 A CB -0.824 18.218 19.000 0.069 0.000 0.827 132 A HN 0.293 nan 8.150 nan 0.000 0.443 133 L N -0.647 120.601 121.223 0.041 0.000 2.012 133 L HA -0.212 4.129 4.340 0.002 0.000 0.210 133 L C 2.631 179.523 176.870 0.037 0.000 1.073 133 L CA 1.304 56.154 54.840 0.017 0.000 0.748 133 L CB -0.704 41.341 42.059 -0.024 0.000 0.891 133 L HN 0.373 nan 8.230 nan 0.000 0.431 134 L N -0.379 120.878 121.223 0.056 0.000 2.079 134 L HA -0.211 4.130 4.340 0.002 0.000 0.210 134 L C 2.841 179.770 176.870 0.098 0.000 1.081 134 L CA 1.162 56.054 54.840 0.086 0.000 0.752 134 L CB -0.677 41.466 42.059 0.139 0.000 0.896 134 L HN 0.264 nan 8.230 nan 0.000 0.433 135 A N 0.003 122.886 122.820 0.104 0.000 1.897 135 A HA -0.206 4.115 4.320 0.002 0.000 0.215 135 A C 2.328 179.950 177.584 0.063 0.000 1.181 135 A CA 1.504 53.592 52.037 0.085 0.000 0.620 135 A CB -0.389 18.661 19.000 0.083 0.000 0.821 135 A HN 0.288 nan 8.150 nan 0.000 0.443 136 R N 0.615 121.148 120.500 0.055 0.000 2.070 136 R HA -0.020 4.321 4.340 0.002 0.000 0.233 136 R C 2.127 178.455 176.300 0.047 0.000 1.137 136 R CA 2.220 58.346 56.100 0.043 0.000 0.945 136 R CB -1.266 29.054 30.300 0.033 0.000 0.845 136 R HN 0.348 nan 8.270 nan 0.000 0.430 137 A N 0.768 123.620 122.820 0.053 0.000 1.958 137 A HA -0.190 4.131 4.320 0.002 0.000 0.221 137 A C 1.359 178.989 177.584 0.076 0.000 1.178 137 A CA 1.536 53.614 52.037 0.068 0.000 0.642 137 A CB -0.614 18.431 19.000 0.076 0.000 0.816 137 A HN 0.615 nan 8.150 nan 0.000 0.453 138 E N 0.000 120.242 120.200 0.070 0.000 2.725 138 E HA 0.000 4.351 4.350 0.002 0.000 0.291 138 E CA 0.000 56.438 56.400 0.063 0.000 0.976 138 E CB 0.000 29.738 29.700 0.064 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440