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 3n84_1_B DATA FIRST_RESID 54 DATA SEQUENCE EMKPHPWFFG KIPRAKAEEM LSKQRHDGAF LIRESESAPG DFSLSVKFGN DATA SEQUENCE DVQHFKVLRD GAGKYFLWVV KFNSLNELVD YHRSTSVSRN QQIFLRDIEQ DATA SEQUENCE VPQQPT 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 54 E HA 0.000 nan 4.350 nan 0.000 0.291 54 E C 0.000 176.582 176.600 -0.031 0.000 1.382 54 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 54 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 55 M N 2.629 122.204 119.600 -0.041 0.000 2.251 55 M HA 0.244 4.721 4.480 -0.005 0.000 0.346 55 M C -0.845 175.397 176.300 -0.098 0.000 1.499 55 M CA 0.393 55.653 55.300 -0.066 0.000 1.128 55 M CB 0.278 32.842 32.600 -0.060 0.000 1.809 55 M HN -0.117 nan 8.290 nan 0.000 0.464 56 K N 5.824 126.139 120.400 -0.142 0.000 2.395 56 K HA 0.675 4.992 4.320 -0.005 0.000 0.247 56 K C -2.512 173.906 176.600 -0.303 0.000 0.973 56 K CA -1.515 54.670 56.287 -0.171 0.000 0.828 56 K CB 1.171 33.597 32.500 -0.124 0.000 1.272 56 K HN 0.524 nan 8.250 nan 0.000 0.439 57 P HA 0.182 nan 4.420 nan 0.000 0.274 57 P C -0.692 176.337 177.300 -0.452 0.000 1.237 57 P CA -0.208 62.667 63.100 -0.376 0.000 0.793 57 P CB 0.484 32.035 31.700 -0.248 0.000 0.977 58 H N 2.037 120.856 119.070 -0.418 0.000 2.690 58 H HA 0.106 4.659 4.556 -0.005 0.000 0.314 58 H C -1.277 173.724 175.328 -0.545 0.000 1.069 58 H CA -1.442 54.218 56.048 -0.646 0.000 1.436 58 H CB 0.690 29.617 29.762 -1.392 0.000 1.462 58 H HN 0.349 nan 8.280 nan 0.000 0.511 59 P HA -0.054 nan 4.420 nan 0.000 0.242 59 P C 0.998 178.314 177.300 0.026 0.000 1.197 59 P CA 0.597 63.635 63.100 -0.105 0.000 0.765 59 P CB 0.062 31.758 31.700 -0.007 0.000 0.936 60 W N -2.252 119.103 121.300 0.091 0.000 3.211 60 W HA 0.305 4.961 4.660 -0.006 0.000 0.292 60 W C -0.294 176.404 176.519 0.298 0.000 1.268 60 W CA -0.640 56.752 57.345 0.078 0.000 1.702 60 W CB -0.859 28.500 29.460 -0.168 0.000 1.092 60 W HN -0.209 nan 8.180 nan 0.000 0.643 61 F N 1.736 121.750 119.950 0.108 0.000 2.371 61 F HA 0.335 4.859 4.527 -0.005 0.000 0.363 61 F C -0.101 175.739 175.800 0.067 0.000 1.122 61 F CA -0.985 57.112 58.000 0.163 0.000 1.129 61 F CB 0.540 39.478 39.000 -0.103 0.000 1.173 61 F HN -0.298 nan 8.300 nan 0.000 0.489 62 F N 3.693 123.438 119.950 -0.341 0.000 2.682 62 F HA 0.345 4.869 4.527 -0.005 0.000 0.308 62 F C 1.407 177.029 175.800 -0.297 0.000 1.093 62 F CA 0.329 58.208 58.000 -0.203 0.000 1.244 62 F CB -0.123 38.812 39.000 -0.108 0.000 1.052 62 F HN 0.743 nan 8.300 nan 0.000 0.573 63 G N 0.958 109.393 108.800 -0.607 0.000 2.566 63 G HA2 -0.373 3.584 3.960 -0.005 0.000 0.280 63 G HA3 -0.373 3.584 3.960 -0.005 0.000 0.280 63 G C 0.193 175.031 174.900 -0.103 0.000 1.225 63 G CA -0.182 44.740 45.100 -0.297 0.000 0.966 63 G HN 0.255 nan 8.290 nan 0.000 0.560 64 K N 1.302 121.698 120.400 -0.006 0.000 2.219 64 K HA 0.508 4.825 4.320 -0.005 0.000 0.280 64 K C 0.260 176.868 176.600 0.013 0.000 1.104 64 K CA -0.158 56.127 56.287 -0.003 0.000 0.925 64 K CB -0.590 31.913 32.500 0.006 0.000 1.261 64 K HN 0.675 nan 8.250 nan 0.000 0.445 65 I N 1.173 121.748 120.570 0.009 0.000 2.730 65 I HA 0.568 4.735 4.170 -0.005 0.000 0.298 65 I C -2.758 173.353 176.117 -0.010 0.000 1.089 65 I CA -3.178 58.133 61.300 0.018 0.000 1.041 65 I CB 2.002 40.033 38.000 0.051 0.000 1.235 65 I HN 0.293 nan 8.210 nan 0.000 0.423 66 P HA 0.159 nan 4.420 nan 0.000 0.269 66 P C 0.313 177.588 177.300 -0.041 0.000 1.209 66 P CA -0.339 62.743 63.100 -0.030 0.000 0.776 66 P CB 0.757 32.443 31.700 -0.023 0.000 0.876 67 R N 3.047 123.504 120.500 -0.072 0.000 2.091 67 R HA -0.211 4.126 4.340 -0.005 0.000 0.238 67 R C 1.764 178.036 176.300 -0.046 0.000 1.136 67 R CA 2.068 58.103 56.100 -0.108 0.000 0.959 67 R CB -0.877 29.273 30.300 -0.251 0.000 0.856 67 R HN 0.529 nan 8.270 nan 0.000 0.437 68 A N 1.282 124.075 122.820 -0.044 0.000 1.940 68 A HA -0.149 4.167 4.320 -0.005 0.000 0.219 68 A C 1.956 179.538 177.584 -0.003 0.000 1.176 68 A CA 1.448 53.476 52.037 -0.015 0.000 0.631 68 A CB -0.322 18.666 19.000 -0.020 0.000 0.814 68 A HN 0.222 nan 8.150 nan 0.000 0.446 69 K N -0.330 120.063 120.400 -0.013 0.000 2.103 69 K HA 0.047 4.364 4.320 -0.005 0.000 0.204 69 K C 2.258 178.834 176.600 -0.040 0.000 1.052 69 K CA 1.155 57.432 56.287 -0.016 0.000 0.945 69 K CB -0.615 31.880 32.500 -0.009 0.000 0.722 69 K HN 0.450 nan 8.250 nan 0.000 0.443 70 A N 1.692 124.488 122.820 -0.040 0.000 1.902 70 A HA -0.176 4.141 4.320 -0.005 0.000 0.217 70 A C 2.031 179.601 177.584 -0.023 0.000 1.181 70 A CA 1.437 53.431 52.037 -0.073 0.000 0.623 70 A CB -0.320 18.677 19.000 -0.006 0.000 0.818 70 A HN 0.356 nan 8.150 nan 0.000 0.443 71 E N -0.338 119.892 120.200 0.050 0.000 2.051 71 E HA -0.239 4.108 4.350 -0.005 0.000 0.192 71 E C 2.089 178.695 176.600 0.010 0.000 0.991 71 E CA 1.390 57.822 56.400 0.053 0.000 0.799 71 E CB -0.240 29.518 29.700 0.097 0.000 0.748 71 E HN 0.929 nan 8.360 nan 0.000 0.449 72 E N 0.935 121.136 120.200 0.001 0.000 2.110 72 E HA -0.226 4.120 4.350 -0.005 0.000 0.193 72 E C 2.176 178.767 176.600 -0.015 0.000 0.988 72 E CA 1.061 57.458 56.400 -0.004 0.000 0.804 72 E CB -0.124 29.575 29.700 -0.002 0.000 0.745 72 E HN 0.116 nan 8.360 nan 0.000 0.458 73 M N 0.710 120.289 119.600 -0.036 0.000 2.077 73 M HA -0.069 4.408 4.480 -0.005 0.000 0.261 73 M C 2.241 178.513 176.300 -0.047 0.000 1.070 73 M CA 1.403 56.673 55.300 -0.050 0.000 1.125 73 M CB -0.274 32.258 32.600 -0.114 0.000 1.339 73 M HN 0.299 nan 8.290 nan 0.000 0.409 74 L N 0.058 121.246 121.223 -0.058 0.000 2.217 74 L HA -0.144 4.193 4.340 -0.005 0.000 0.211 74 L C 2.441 179.306 176.870 -0.008 0.000 1.107 74 L CA 1.233 56.052 54.840 -0.035 0.000 0.783 74 L CB -0.609 41.426 42.059 -0.039 0.000 0.919 74 L HN 0.407 nan 8.230 nan 0.000 0.442 75 S N -0.753 114.942 115.700 -0.007 0.000 2.474 75 S HA -0.129 4.338 4.470 -0.005 0.000 0.235 75 S C 1.745 176.341 174.600 -0.006 0.000 0.997 75 S CA 0.606 58.805 58.200 -0.002 0.000 0.949 75 S CB -0.182 63.018 63.200 0.000 0.000 0.766 75 S HN 0.410 nan 8.310 nan 0.000 0.517 76 K N 0.354 120.749 120.400 -0.007 0.000 2.400 76 K HA 0.194 4.511 4.320 -0.005 0.000 0.194 76 K C 0.581 177.175 176.600 -0.010 0.000 1.033 76 K CA 0.104 56.386 56.287 -0.008 0.000 1.021 76 K CB 0.122 32.620 32.500 -0.004 0.000 0.808 76 K HN 0.369 nan 8.250 nan 0.000 0.505 77 Q N 0.571 120.369 119.800 -0.004 0.000 2.394 77 Q HA 0.039 4.376 4.340 -0.005 0.000 0.248 77 Q C 0.686 176.671 176.000 -0.025 0.000 0.992 77 Q CA 0.471 56.274 55.803 -0.000 0.000 0.888 77 Q CB 1.238 29.994 28.738 0.030 0.000 1.257 77 Q HN -0.056 nan 8.270 nan 0.000 0.462 78 R N -0.121 120.330 120.500 -0.083 0.000 2.308 78 R HA 0.113 4.450 4.340 -0.005 0.000 0.202 78 R C -0.162 176.046 176.300 -0.153 0.000 0.898 78 R CA 0.492 56.499 56.100 -0.155 0.000 1.046 78 R CB 0.418 30.577 30.300 -0.236 0.000 1.026 78 R HN 0.584 nan 8.270 nan 0.000 0.512 79 H N -0.002 119.095 119.070 0.045 0.000 2.457 79 H HA 0.241 4.794 4.556 -0.006 0.000 0.335 79 H C -0.762 174.615 175.328 0.082 0.000 1.115 79 H CA -1.112 54.973 56.048 0.061 0.000 1.219 79 H CB 1.276 31.082 29.762 0.074 0.000 1.471 79 H HN -0.042 nan 8.280 nan 0.000 0.491 80 D N 1.454 121.993 120.400 0.232 0.000 2.424 80 D HA 0.169 4.806 4.640 -0.005 0.000 0.244 80 D C 1.334 177.767 176.300 0.222 0.000 1.134 80 D CA 1.368 55.493 54.000 0.208 0.000 0.881 80 D CB 1.300 42.221 40.800 0.203 0.000 1.191 80 D HN 0.958 nan 8.370 nan 0.000 0.445 81 G N 1.140 110.071 108.800 0.217 0.000 2.213 81 G HA2 -0.181 3.776 3.960 -0.005 0.000 0.226 81 G HA3 -0.181 3.776 3.960 -0.005 0.000 0.226 81 G C 0.504 175.562 174.900 0.264 0.000 0.992 81 G CA 0.113 45.327 45.100 0.190 0.000 0.632 81 G HN 0.843 nan 8.290 nan 0.000 0.511 82 A N 0.431 123.398 122.820 0.245 0.000 2.546 82 A HA 0.638 4.955 4.320 -0.005 0.000 0.243 82 A C 0.092 177.818 177.584 0.236 0.000 1.063 82 A CA 1.102 53.275 52.037 0.226 0.000 0.757 82 A CB -0.366 18.721 19.000 0.146 0.000 0.991 82 A HN 1.835 nan 8.150 nan 0.000 0.503 83 F N 0.745 120.718 119.950 0.038 0.000 2.692 83 F HA 0.821 5.344 4.527 -0.006 0.000 0.320 83 F C -1.162 174.663 175.800 0.043 0.000 1.123 83 F CA -1.493 56.507 58.000 0.000 0.000 0.961 83 F CB 1.264 40.231 39.000 -0.056 0.000 1.383 83 F HN 0.644 nan 8.300 nan 0.000 0.483 84 L N 0.226 121.440 121.223 -0.014 0.000 2.622 84 L HA 0.714 5.050 4.340 -0.005 0.000 0.258 84 L C -1.962 175.039 176.870 0.219 0.000 0.996 84 L CA -1.000 53.842 54.840 0.003 0.000 0.858 84 L CB 1.861 43.760 42.059 -0.267 0.000 1.449 84 L HN 0.651 nan 8.230 nan 0.000 0.411 85 I N 2.098 122.865 120.570 0.328 0.000 2.354 85 I HA 0.583 4.750 4.170 -0.005 0.000 0.292 85 I C -0.165 176.027 176.117 0.124 0.000 0.989 85 I CA -0.249 61.214 61.300 0.272 0.000 1.188 85 I CB 1.591 39.842 38.000 0.418 0.000 1.342 85 I HN 0.898 nan 8.210 nan 0.000 0.457 86 R N 4.386 124.946 120.500 0.099 0.000 2.892 86 R HA 0.662 4.999 4.340 -0.005 0.000 0.265 86 R C -0.897 175.448 176.300 0.075 0.000 1.025 86 R CA -0.925 55.179 56.100 0.006 0.000 0.982 86 R CB 1.837 32.139 30.300 0.003 0.000 1.185 86 R HN 0.404 nan 8.270 nan 0.000 0.484 87 E N 1.225 121.413 120.200 -0.020 0.000 2.167 87 E HA 0.089 4.436 4.350 -0.005 0.000 0.284 87 E C -0.634 175.910 176.600 -0.094 0.000 1.016 87 E CA -0.433 55.908 56.400 -0.099 0.000 0.817 87 E CB 1.703 31.338 29.700 -0.108 0.000 1.080 87 E HN 0.473 nan 8.360 nan 0.000 0.397 88 S N 2.643 118.273 115.700 -0.116 0.000 2.549 88 S HA -0.042 4.425 4.470 -0.005 0.000 0.286 88 S C 0.880 175.428 174.600 -0.086 0.000 1.314 88 S CA 0.057 58.205 58.200 -0.087 0.000 1.062 88 S CB 0.500 63.650 63.200 -0.084 0.000 0.865 88 S HN 0.487 nan 8.310 nan 0.000 0.498 89 E N 2.291 122.450 120.200 -0.068 0.000 2.166 89 E HA -0.050 4.296 4.350 -0.005 0.000 0.192 89 E C 2.169 178.736 176.600 -0.055 0.000 0.967 89 E CA 0.930 57.297 56.400 -0.056 0.000 0.840 89 E CB -0.111 29.561 29.700 -0.047 0.000 0.795 89 E HN 0.849 nan 8.360 nan 0.000 0.470 90 S N 0.975 116.639 115.700 -0.060 0.000 2.402 90 S HA 0.013 4.479 4.470 -0.005 0.000 0.229 90 S C 1.233 175.802 174.600 -0.052 0.000 1.021 90 S CA 0.598 58.765 58.200 -0.055 0.000 0.974 90 S CB 0.131 63.294 63.200 -0.062 0.000 0.800 90 S HN 0.160 nan 8.310 nan 0.000 0.484 91 A N 2.329 125.113 122.820 -0.060 0.000 2.842 91 A HA 0.674 4.991 4.320 -0.005 0.000 0.339 91 A C -3.019 174.521 177.584 -0.074 0.000 1.177 91 A CA -1.800 50.202 52.037 -0.058 0.000 0.797 91 A CB 0.407 19.374 19.000 -0.056 0.000 1.094 91 A HN 0.209 nan 8.150 nan 0.000 0.474 92 P HA 0.224 nan 4.420 nan 0.000 0.261 92 P C 1.230 178.477 177.300 -0.089 0.000 1.183 92 P CA 2.292 65.348 63.100 -0.074 0.000 0.761 92 P CB 0.731 32.404 31.700 -0.046 0.000 0.785 93 G N 1.990 110.702 108.800 -0.147 0.000 2.213 93 G HA2 -0.177 3.780 3.960 -0.005 0.000 0.236 93 G HA3 -0.177 3.780 3.960 -0.005 0.000 0.236 93 G C -0.013 174.734 174.900 -0.255 0.000 0.991 93 G CA -0.295 44.708 45.100 -0.162 0.000 0.629 93 G HN 0.496 nan 8.290 nan 0.000 0.517 94 D N -0.078 120.176 120.400 -0.243 0.000 2.277 94 D HA 0.696 5.332 4.640 -0.005 0.000 0.250 94 D C -0.019 176.060 176.300 -0.370 0.000 1.032 94 D CA -0.116 53.769 54.000 -0.192 0.000 0.947 94 D CB 0.783 41.540 40.800 -0.073 0.000 1.159 94 D HN 0.086 nan 8.370 nan 0.000 0.460 95 F N 0.005 119.987 119.950 0.052 0.000 2.492 95 F HA 0.471 4.995 4.527 -0.004 0.000 0.327 95 F C 0.541 176.347 175.800 0.009 0.000 1.079 95 F CA -0.567 57.455 58.000 0.036 0.000 0.967 95 F CB 1.638 40.657 39.000 0.032 0.000 1.169 95 F HN -0.016 nan 8.300 nan 0.000 0.472 96 S N 2.699 118.526 115.700 0.211 0.000 2.521 96 S HA 0.565 5.032 4.470 -0.005 0.000 0.295 96 S C -1.486 173.215 174.600 0.169 0.000 1.098 96 S CA -0.557 57.729 58.200 0.143 0.000 0.999 96 S CB 1.834 65.087 63.200 0.088 0.000 1.034 96 S HN 0.476 nan 8.310 nan 0.000 0.483 97 L N 3.236 124.560 121.223 0.168 0.000 2.265 97 L HA 0.617 4.954 4.340 -0.005 0.000 0.289 97 L C -0.504 176.505 176.870 0.232 0.000 1.033 97 L CA 0.192 55.126 54.840 0.156 0.000 0.814 97 L CB 0.947 43.014 42.059 0.014 0.000 1.203 97 L HN 0.567 nan 8.230 nan 0.000 0.423 98 S N 3.936 119.744 115.700 0.180 0.000 2.462 98 S HA 0.837 5.304 4.470 -0.005 0.000 0.294 98 S C -0.764 173.878 174.600 0.070 0.000 1.144 98 S CA -0.570 57.670 58.200 0.068 0.000 1.088 98 S CB 1.603 64.849 63.200 0.076 0.000 1.009 98 S HN 0.450 nan 8.310 nan 0.000 0.484 99 V N 3.103 123.030 119.914 0.021 0.000 2.760 99 V HA 0.437 4.554 4.120 -0.005 0.000 0.309 99 V C -0.139 176.003 176.094 0.080 0.000 1.077 99 V CA -1.047 61.319 62.300 0.109 0.000 0.910 99 V CB 2.050 33.967 31.823 0.155 0.000 1.008 99 V HN 0.765 nan 8.190 nan 0.000 0.424 100 K N 3.146 123.617 120.400 0.117 0.000 2.322 100 K HA 0.454 4.770 4.320 -0.005 0.000 0.283 100 K C -1.531 175.214 176.600 0.242 0.000 1.042 100 K CA -0.147 56.215 56.287 0.126 0.000 0.958 100 K CB 0.571 33.134 32.500 0.104 0.000 0.984 100 K HN 0.664 nan 8.250 nan 0.000 0.473 101 F N 4.629 124.589 119.950 0.016 0.000 3.034 101 F HA 0.262 4.785 4.527 -0.006 0.000 0.371 101 F C 0.265 176.073 175.800 0.013 0.000 1.233 101 F CA 0.438 58.451 58.000 0.022 0.000 1.134 101 F CB 0.754 39.767 39.000 0.021 0.000 1.495 101 F HN 0.920 nan 8.300 nan 0.000 0.563 102 G N 4.698 113.318 108.800 -0.300 0.000 2.583 102 G HA2 -0.389 3.568 3.960 -0.005 0.000 0.292 102 G HA3 -0.389 3.568 3.960 -0.005 0.000 0.292 102 G C 0.393 175.224 174.900 -0.115 0.000 1.203 102 G CA 0.428 45.361 45.100 -0.277 0.000 0.987 102 G HN 0.615 nan 8.290 nan 0.000 0.554 103 N N 2.375 121.016 118.700 -0.098 0.000 2.362 103 N HA 0.234 4.971 4.740 -0.005 0.000 0.204 103 N C -0.127 175.376 175.510 -0.013 0.000 1.166 103 N CA 0.746 53.769 53.050 -0.044 0.000 0.831 103 N CB 0.202 38.664 38.487 -0.041 0.000 1.008 103 N HN 0.525 nan 8.380 nan 0.000 0.472 104 D N -0.889 119.515 120.400 0.006 0.000 2.592 104 D HA 0.405 5.042 4.640 -0.005 0.000 0.263 104 D C -1.039 175.297 176.300 0.061 0.000 1.132 104 D CA -0.512 53.514 54.000 0.044 0.000 0.996 104 D CB 2.767 43.609 40.800 0.070 0.000 1.442 104 D HN -0.345 nan 8.370 nan 0.000 0.486 105 V N 1.927 121.859 119.914 0.031 0.000 2.483 105 V HA 0.342 4.459 4.120 -0.005 0.000 0.297 105 V C -0.324 175.658 176.094 -0.187 0.000 1.027 105 V CA -0.707 61.558 62.300 -0.058 0.000 0.855 105 V CB 1.687 33.453 31.823 -0.096 0.000 0.995 105 V HN 0.395 nan 8.190 nan 0.000 0.424 106 Q N 3.921 123.608 119.800 -0.187 0.000 2.230 106 Q HA 0.543 4.880 4.340 -0.005 0.000 0.253 106 Q C -1.063 174.663 176.000 -0.457 0.000 0.919 106 Q CA -0.643 54.998 55.803 -0.270 0.000 0.908 106 Q CB 1.879 30.501 28.738 -0.195 0.000 1.245 106 Q HN 0.694 nan 8.270 nan 0.000 0.437 107 H N 1.681 120.615 119.070 -0.227 0.000 2.495 107 H HA 0.420 4.974 4.556 -0.004 0.000 0.348 107 H C -1.083 174.009 175.328 -0.393 0.000 1.113 107 H CA -0.437 55.529 56.048 -0.137 0.000 1.195 107 H CB 0.980 30.686 29.762 -0.093 0.000 1.521 107 H HN 0.450 nan 8.280 nan 0.000 0.509 108 F N 1.263 121.202 119.950 -0.018 0.000 2.493 108 F HA 0.245 4.771 4.527 -0.003 0.000 0.329 108 F C 0.560 176.285 175.800 -0.125 0.000 1.126 108 F CA -0.891 57.029 58.000 -0.135 0.000 0.937 108 F CB 1.803 40.680 39.000 -0.206 0.000 1.146 108 F HN 0.271 nan 8.300 nan 0.000 0.442 109 K N 3.026 123.405 120.400 -0.034 0.000 2.297 109 K HA 0.499 4.815 4.320 -0.005 0.000 0.286 109 K C -0.981 175.565 176.600 -0.090 0.000 1.053 109 K CA -0.366 55.889 56.287 -0.053 0.000 0.940 109 K CB 0.842 33.283 32.500 -0.098 0.000 1.019 109 K HN 0.522 nan 8.250 nan 0.000 0.475 110 V N 6.826 126.730 119.914 -0.017 0.000 2.455 110 V HA 0.146 4.262 4.120 -0.005 0.000 0.273 110 V C 0.299 176.364 176.094 -0.049 0.000 1.045 110 V CA -0.391 61.897 62.300 -0.020 0.000 0.976 110 V CB 0.386 32.263 31.823 0.089 0.000 0.993 110 V HN 0.682 nan 8.190 nan 0.000 0.475 111 L N 5.676 126.724 121.223 -0.290 0.000 2.375 111 L HA 0.679 5.016 4.340 -0.005 0.000 0.268 111 L C 0.296 177.038 176.870 -0.213 0.000 1.058 111 L CA -0.632 53.925 54.840 -0.471 0.000 0.803 111 L CB 1.125 42.485 42.059 -1.165 0.000 1.212 111 L HN 0.494 nan 8.230 nan 0.000 0.451 112 R N 0.330 120.845 120.500 0.025 0.000 2.532 112 R HA 0.259 4.596 4.340 -0.005 0.000 0.297 112 R C -1.272 175.234 176.300 0.343 0.000 0.984 112 R CA -0.710 55.524 56.100 0.223 0.000 0.884 112 R CB 1.890 32.267 30.300 0.127 0.000 1.182 112 R HN 0.752 nan 8.270 nan 0.000 0.442 113 D N 1.407 122.026 120.400 0.364 0.000 2.469 113 D HA 0.115 4.751 4.640 -0.005 0.000 0.278 113 D C 1.228 177.576 176.300 0.080 0.000 1.231 113 D CA -0.371 53.750 54.000 0.202 0.000 1.075 113 D CB 0.013 40.817 40.800 0.007 0.000 1.121 113 D HN 0.453 nan 8.370 nan 0.000 0.571 114 G N -1.353 107.466 108.800 0.033 0.000 2.443 114 G HA2 -0.002 3.955 3.960 -0.005 0.000 0.219 114 G HA3 -0.002 3.955 3.960 -0.005 0.000 0.219 114 G C 1.340 176.237 174.900 -0.004 0.000 1.131 114 G CA 0.763 45.871 45.100 0.014 0.000 0.775 114 G HN 0.614 nan 8.290 nan 0.000 0.547 115 A N -0.501 122.308 122.820 -0.019 0.000 2.208 115 A HA 0.465 4.781 4.320 -0.005 0.000 0.209 115 A C 2.059 179.617 177.584 -0.043 0.000 1.161 115 A CA 1.343 53.361 52.037 -0.031 0.000 0.782 115 A CB -0.329 18.645 19.000 -0.044 0.000 0.816 115 A HN 1.525 nan 8.150 nan 0.000 0.477 116 G N -0.692 108.080 108.800 -0.047 0.000 2.175 116 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.244 116 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.244 116 G C 0.221 174.981 174.900 -0.233 0.000 0.982 116 G CA 0.304 45.338 45.100 -0.110 0.000 0.641 116 G HN 0.543 nan 8.290 nan 0.000 0.527 117 K N -0.144 120.184 120.400 -0.120 0.000 2.258 117 K HA 0.436 4.753 4.320 -0.005 0.000 0.264 117 K C -0.208 176.415 176.600 0.037 0.000 1.007 117 K CA -0.003 56.233 56.287 -0.084 0.000 0.941 117 K CB 0.594 33.082 32.500 -0.019 0.000 0.966 117 K HN 0.301 nan 8.250 nan 0.000 0.480 118 Y N 1.375 121.860 120.300 0.308 0.000 2.376 118 Y HA 0.428 4.974 4.550 -0.007 0.000 0.325 118 Y C 0.172 176.421 175.900 0.582 0.000 1.199 118 Y CA -0.698 57.621 58.100 0.365 0.000 1.206 118 Y CB 0.944 39.545 38.460 0.234 0.000 1.229 118 Y HN 0.524 nan 8.280 nan 0.000 0.480 119 F N -1.495 118.681 119.950 0.378 0.000 2.773 119 F HA 0.562 5.086 4.527 -0.005 0.000 0.314 119 F C -1.346 174.564 175.800 0.184 0.000 1.160 119 F CA -1.143 57.058 58.000 0.335 0.000 0.920 119 F CB 1.038 40.144 39.000 0.176 0.000 1.323 119 F HN 0.278 nan 8.300 nan 0.000 0.457 120 L N -1.060 120.281 121.223 0.197 0.000 2.624 120 L HA 0.335 4.671 4.340 -0.005 0.000 0.222 120 L C 0.410 177.069 176.870 -0.351 0.000 1.046 120 L CA 0.265 54.953 54.840 -0.254 0.000 0.872 120 L CB 0.481 42.340 42.059 -0.333 0.000 1.190 120 L HN 0.809 nan 8.230 nan 0.000 0.487 121 W N -2.088 119.426 121.300 0.357 0.000 4.478 121 W HA 0.288 4.945 4.660 -0.005 0.000 0.172 121 W C 1.575 178.305 176.519 0.351 0.000 3.403 121 W CA 0.011 57.538 57.345 0.304 0.000 1.298 121 W CB 0.091 29.677 29.460 0.211 0.000 2.082 121 W HN -0.502 nan 8.180 nan 0.000 0.376 122 V N 0.014 120.205 119.914 0.461 0.000 3.090 122 V HA 0.130 4.247 4.120 -0.005 0.000 0.237 122 V C 0.419 176.509 176.094 -0.007 0.000 1.209 122 V CA -0.025 62.375 62.300 0.166 0.000 1.209 122 V CB -0.063 31.825 31.823 0.109 0.000 0.971 122 V HN -0.085 nan 8.190 nan 0.000 0.477 123 V N 3.229 123.143 119.914 -0.001 0.000 2.599 123 V HA 0.116 4.233 4.120 -0.005 0.000 0.300 123 V C 0.289 176.067 176.094 -0.526 0.000 1.034 123 V CA 0.201 62.315 62.300 -0.310 0.000 1.115 123 V CB 0.261 31.845 31.823 -0.399 0.000 0.934 123 V HN 0.306 nan 8.190 nan 0.000 0.485 124 K N 4.444 124.461 120.400 -0.638 0.000 2.123 124 K HA 0.644 4.961 4.320 -0.005 0.000 0.259 124 K C -0.909 175.212 176.600 -0.799 0.000 0.960 124 K CA -0.242 55.742 56.287 -0.505 0.000 0.872 124 K CB 1.688 33.999 32.500 -0.315 0.000 1.079 124 K HN 0.443 nan 8.250 nan 0.000 0.440 125 F N 0.370 120.351 119.950 0.051 0.000 2.576 125 F HA 0.323 4.846 4.527 -0.006 0.000 0.313 125 F C 1.306 177.171 175.800 0.108 0.000 1.078 125 F CA -0.898 57.132 58.000 0.049 0.000 0.921 125 F CB 1.287 40.328 39.000 0.068 0.000 1.232 125 F HN 0.349 nan 8.300 nan 0.000 0.459 126 N N 0.384 119.244 118.700 0.267 0.000 2.398 126 N HA 0.039 4.776 4.740 -0.005 0.000 0.188 126 N C -0.491 175.179 175.510 0.266 0.000 1.122 126 N CA 0.333 53.493 53.050 0.184 0.000 0.866 126 N CB 0.322 38.876 38.487 0.112 0.000 0.970 126 N HN 0.628 nan 8.380 nan 0.000 0.462 127 S N -1.983 113.948 115.700 0.385 0.000 2.595 127 S HA 0.329 4.796 4.470 -0.005 0.000 0.270 127 S C 0.588 175.292 174.600 0.173 0.000 1.145 127 S CA -0.774 57.648 58.200 0.371 0.000 0.825 127 S CB 0.608 63.932 63.200 0.208 0.000 1.107 127 S HN -0.080 nan 8.310 nan 0.000 0.461 128 L N 1.421 122.557 121.223 -0.145 0.000 2.083 128 L HA -0.050 4.287 4.340 -0.005 0.000 0.209 128 L C 2.635 179.386 176.870 -0.199 0.000 1.083 128 L CA 1.707 56.321 54.840 -0.378 0.000 0.752 128 L CB -0.718 41.055 42.059 -0.477 0.000 0.899 128 L HN 0.889 nan 8.230 nan 0.000 0.433 129 N N -0.065 118.660 118.700 0.040 0.000 2.061 129 N HA -0.242 4.494 4.740 -0.005 0.000 0.193 129 N C 1.770 177.248 175.510 -0.053 0.000 1.030 129 N CA 1.457 54.572 53.050 0.109 0.000 0.856 129 N CB 0.127 38.727 38.487 0.189 0.000 1.023 129 N HN 0.358 nan 8.380 nan 0.000 0.424 130 E N 0.369 120.554 120.200 -0.025 0.000 2.107 130 E HA -0.133 4.214 4.350 -0.005 0.000 0.191 130 E C 2.075 178.486 176.600 -0.314 0.000 0.982 130 E CA 0.434 56.820 56.400 -0.024 0.000 0.809 130 E CB -0.032 29.759 29.700 0.150 0.000 0.756 130 E HN 0.379 nan 8.360 nan 0.000 0.459 131 L N 0.689 121.545 121.223 -0.612 0.000 2.012 131 L HA -0.204 4.133 4.340 -0.005 0.000 0.210 131 L C 2.274 178.714 176.870 -0.716 0.000 1.073 131 L CA 1.127 55.198 54.840 -1.283 0.000 0.748 131 L CB -0.149 41.400 42.059 -0.850 0.000 0.891 131 L HN 0.005 nan 8.230 nan 0.000 0.431 132 V N 0.278 119.836 119.914 -0.594 0.000 2.261 132 V HA -0.308 3.809 4.120 -0.005 0.000 0.246 132 V C 2.214 178.026 176.094 -0.470 0.000 1.047 132 V CA 2.210 64.107 62.300 -0.673 0.000 1.015 132 V CB -0.663 30.526 31.823 -1.055 0.000 0.642 132 V HN 0.528 nan 8.190 nan 0.000 0.446 133 D N -1.327 118.891 120.400 -0.303 0.000 2.144 133 D HA -0.197 4.440 4.640 -0.005 0.000 0.199 133 D C 1.896 178.134 176.300 -0.104 0.000 0.984 133 D CA 1.453 55.367 54.000 -0.143 0.000 0.834 133 D CB -0.311 40.467 40.800 -0.036 0.000 0.955 133 D HN 0.597 nan 8.370 nan 0.000 0.465 134 Y N 1.134 121.266 120.300 -0.280 0.000 2.181 134 Y HA -0.214 4.333 4.550 -0.006 0.000 0.288 134 Y C 2.017 177.730 175.900 -0.311 0.000 1.146 134 Y CA 1.614 59.559 58.100 -0.259 0.000 1.164 134 Y CB -0.178 38.125 38.460 -0.262 0.000 0.982 134 Y HN 0.130 nan 8.280 nan 0.000 0.515 135 H N 0.165 119.170 119.070 -0.107 0.000 2.553 135 H HA 0.113 4.666 4.556 -0.005 0.000 0.269 135 H C 1.753 176.964 175.328 -0.195 0.000 1.011 135 H CA 0.600 56.535 56.048 -0.188 0.000 1.150 135 H CB 0.069 29.669 29.762 -0.270 0.000 1.339 135 H HN 0.465 nan 8.280 nan 0.000 0.604 136 R N 0.097 120.526 120.500 -0.119 0.000 2.200 136 R HA -0.026 4.311 4.340 -0.005 0.000 0.208 136 R C 1.722 177.993 176.300 -0.048 0.000 1.033 136 R CA 1.225 57.280 56.100 -0.075 0.000 1.000 136 R CB 0.393 30.641 30.300 -0.086 0.000 0.906 136 R HN 0.202 nan 8.270 nan 0.000 0.462 137 S N -2.007 113.630 115.700 -0.105 0.000 2.632 137 S HA 0.168 4.635 4.470 -0.005 0.000 0.237 137 S C 0.331 174.889 174.600 -0.070 0.000 1.037 137 S CA -0.507 57.572 58.200 -0.200 0.000 1.009 137 S CB 1.011 64.073 63.200 -0.229 0.000 0.974 137 S HN -0.120 nan 8.310 nan 0.000 0.544 138 T N 2.046 116.588 114.554 -0.021 0.000 2.861 138 T HA 0.548 4.894 4.350 -0.005 0.000 0.287 138 T C -0.453 174.347 174.700 0.167 0.000 1.003 138 T CA -0.393 61.721 62.100 0.024 0.000 0.977 138 T CB 1.790 70.380 68.868 -0.463 0.000 0.996 138 T HN 0.210 nan 8.240 nan 0.000 0.448 139 S N 1.150 116.841 115.700 -0.015 0.000 2.558 139 S HA 0.005 4.472 4.470 -0.005 0.000 0.293 139 S C 1.434 175.984 174.600 -0.082 0.000 1.292 139 S CA -0.290 57.719 58.200 -0.319 0.000 1.063 139 S CB 0.417 63.371 63.200 -0.410 0.000 0.831 139 S HN 0.609 nan 8.310 nan 0.000 0.499 140 V N 4.256 123.987 119.914 -0.304 0.000 3.217 140 V HA 0.166 4.283 4.120 -0.005 0.000 0.264 140 V C 0.802 176.728 176.094 -0.280 0.000 1.135 140 V CA 1.480 63.396 62.300 -0.639 0.000 1.142 140 V CB 0.154 31.421 31.823 -0.926 0.000 0.754 140 V HN 0.771 nan 8.190 nan 0.000 0.484 141 S N -0.912 114.725 115.700 -0.104 0.000 2.542 141 S HA 0.475 4.941 4.470 -0.005 0.000 0.293 141 S C 0.629 175.066 174.600 -0.272 0.000 1.089 141 S CA -0.826 57.457 58.200 0.138 0.000 0.961 141 S CB 1.622 64.927 63.200 0.174 0.000 1.062 141 S HN 0.325 nan 8.310 nan 0.000 0.483 142 R N 2.180 122.295 120.500 -0.641 0.000 2.297 142 R HA 0.147 4.484 4.340 -0.005 0.000 0.197 142 R C 0.443 176.528 176.300 -0.358 0.000 0.943 142 R CA 0.331 56.016 56.100 -0.692 0.000 1.038 142 R CB -0.223 29.369 30.300 -1.180 0.000 0.957 142 R HN 0.575 nan 8.270 nan 0.000 0.484 143 N N 0.330 118.895 118.700 -0.225 0.000 2.420 143 N HA -0.004 4.733 4.740 -0.005 0.000 0.185 143 N C 0.125 175.560 175.510 -0.125 0.000 1.033 143 N CA 0.807 53.779 53.050 -0.129 0.000 0.879 143 N CB 0.333 38.784 38.487 -0.061 0.000 1.071 143 N HN 0.062 nan 8.380 nan 0.000 0.437 144 Q N -0.237 119.459 119.800 -0.172 0.000 2.451 144 Q HA 0.369 4.706 4.340 -0.005 0.000 0.281 144 Q C -1.102 174.755 176.000 -0.238 0.000 1.099 144 Q CA -0.452 55.247 55.803 -0.173 0.000 0.806 144 Q CB 2.186 30.777 28.738 -0.245 0.000 1.419 144 Q HN 0.029 nan 8.270 nan 0.000 0.427 145 Q N 1.377 121.056 119.800 -0.201 0.000 2.348 145 Q HA 0.348 4.685 4.340 -0.005 0.000 0.251 145 Q C -0.802 174.942 176.000 -0.427 0.000 1.113 145 Q CA 0.308 55.892 55.803 -0.365 0.000 0.902 145 Q CB 0.220 28.817 28.738 -0.235 0.000 1.333 145 Q HN 0.440 nan 8.270 nan 0.000 0.457 146 I N 3.363 123.583 120.570 -0.585 0.000 2.468 146 I HA 0.340 4.507 4.170 -0.005 0.000 0.285 146 I C -0.842 174.959 176.117 -0.527 0.000 1.039 146 I CA -0.603 60.455 61.300 -0.403 0.000 1.074 146 I CB 1.088 38.922 38.000 -0.277 0.000 1.228 146 I HN 0.381 nan 8.210 nan 0.000 0.436 147 F N 5.777 125.700 119.950 -0.045 0.000 2.436 147 F HA 0.483 5.007 4.527 -0.004 0.000 0.340 147 F C 0.240 175.981 175.800 -0.098 0.000 1.113 147 F CA -0.844 57.105 58.000 -0.086 0.000 1.022 147 F CB 1.308 40.269 39.000 -0.065 0.000 1.128 147 F HN 0.135 nan 8.300 nan 0.000 0.466 148 L N 4.947 126.149 121.223 -0.035 0.000 2.410 148 L HA 0.408 4.745 4.340 -0.005 0.000 0.273 148 L C 0.080 176.983 176.870 0.055 0.000 1.152 148 L CA -0.165 54.555 54.840 -0.200 0.000 0.855 148 L CB 0.503 42.046 42.059 -0.859 0.000 1.129 148 L HN 0.726 nan 8.230 nan 0.000 0.463 149 R N 1.012 121.696 120.500 0.306 0.000 2.725 149 R HA 0.455 4.792 4.340 -0.005 0.000 0.277 149 R C -1.358 175.182 176.300 0.400 0.000 0.987 149 R CA -1.058 55.222 56.100 0.300 0.000 0.901 149 R CB 1.674 32.061 30.300 0.145 0.000 1.207 149 R HN 0.340 nan 8.270 nan 0.000 0.463 150 D N 2.079 122.650 120.400 0.285 0.000 2.443 150 D HA 0.095 4.732 4.640 -0.005 0.000 0.239 150 D C 0.415 176.775 176.300 0.099 0.000 1.136 150 D CA 0.208 54.304 54.000 0.161 0.000 0.879 150 D CB 0.878 41.784 40.800 0.175 0.000 1.195 150 D HN 0.384 nan 8.370 nan 0.000 0.443 151 I N 2.016 122.597 120.570 0.018 0.000 2.683 151 I HA -0.116 4.051 4.170 -0.005 0.000 0.286 151 I C 1.095 177.265 176.117 0.088 0.000 1.175 151 I CA 0.538 61.869 61.300 0.052 0.000 1.429 151 I CB 0.338 38.370 38.000 0.054 0.000 1.371 151 I HN 0.093 nan 8.210 nan 0.000 0.569 152 E N 6.650 126.907 120.200 0.095 0.000 2.257 152 E HA 0.034 4.381 4.350 -0.005 0.000 0.278 152 E C -0.409 176.232 176.600 0.069 0.000 1.049 152 E CA -0.512 55.941 56.400 0.088 0.000 0.876 152 E CB 0.594 30.349 29.700 0.091 0.000 1.035 152 E HN 0.371 nan 8.360 nan 0.000 0.419 153 Q N 2.401 122.239 119.800 0.063 0.000 3.151 153 Q HA 0.089 4.426 4.340 -0.005 0.000 0.277 153 Q C -0.690 175.335 176.000 0.040 0.000 1.343 153 Q CA 0.182 56.017 55.803 0.052 0.000 0.925 153 Q CB -0.375 28.389 28.738 0.042 0.000 1.771 153 Q HN 0.188 nan 8.270 nan 0.000 0.514 154 V N 3.178 123.115 119.914 0.038 0.000 2.482 154 V HA 0.602 4.718 4.120 -0.005 0.000 0.295 154 V C -1.997 174.110 176.094 0.022 0.000 1.026 154 V CA -0.955 61.361 62.300 0.026 0.000 0.856 154 V CB 1.986 33.821 31.823 0.020 0.000 1.001 154 V HN 0.511 nan 8.190 nan 0.000 0.424 155 P HA 0.670 nan 4.420 nan 0.000 0.302 155 P C -2.108 175.199 177.300 0.012 0.000 1.095 155 P CA -0.824 62.286 63.100 0.017 0.000 1.123 155 P CB 2.439 34.154 31.700 0.025 0.000 1.478 156 Q N -0.203 119.605 119.800 0.013 0.000 3.342 156 Q HA 0.117 4.454 4.340 -0.005 0.000 0.186 156 Q C -1.077 174.931 176.000 0.014 0.000 0.790 156 Q CA -0.364 55.445 55.803 0.011 0.000 1.117 156 Q CB 1.119 29.861 28.738 0.006 0.000 1.585 156 Q HN 0.480 nan 8.270 nan 0.000 0.546 157 Q N 0.389 120.201 119.800 0.019 0.000 2.474 157 Q HA 0.502 4.839 4.340 -0.005 0.000 0.256 157 Q C -2.299 173.716 176.000 0.024 0.000 1.048 157 Q CA -0.674 55.145 55.803 0.027 0.000 0.922 157 Q CB -0.211 28.544 28.738 0.029 0.000 1.288 157 Q HN 0.105 nan 8.270 nan 0.000 0.484 158 P HA 0.415 nan 4.420 nan 0.000 0.305 158 P C -1.072 176.251 177.300 0.038 0.000 1.378 158 P CA -0.617 62.500 63.100 0.028 0.000 0.926 158 P CB 2.091 33.807 31.700 0.026 0.000 1.051 159 T N 0.000 114.572 114.554 0.030 0.000 3.816 159 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 159 T CA 0.000 62.118 62.100 0.031 0.000 1.349 159 T CB 0.000 68.881 68.868 0.021 0.000 0.612 159 T HN 0.000 nan 8.240 nan 0.000 0.658