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 1zle_1_B DATA FIRST_RESID 62 DATA SEQUENCE GSCXXXXXXX XXPSVNNIGQ VDIDSVILGR PGAIGSWELN NFITIGLNRV DATA SEQUENCE NADTVRVNIR NTGRTNRLII TQWDNTVTRG DVYELFGDYA LIQGRGSFCL DATA SEQUENCE NIRSDTGREN WRMQLEN 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 62 G HA2 0.000 nan 3.960 nan 0.000 0.244 62 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 62 G C 0.000 174.970 174.900 0.117 0.000 0.946 62 G CA 0.000 45.167 45.100 0.112 0.000 0.502 63 S N -1.500 114.247 115.700 0.079 0.000 2.580 63 S HA 0.536 5.006 4.470 0.000 0.000 0.274 63 S C 0.762 175.393 174.600 0.052 0.000 1.329 63 S CA -0.373 57.866 58.200 0.066 0.000 1.036 63 S CB -0.146 63.082 63.200 0.046 0.000 0.919 63 S HN 0.790 nan 8.310 nan 0.000 0.515 75 S N 0.457 116.034 115.700 -0.205 0.000 2.578 75 S HA 0.601 5.071 4.470 0.000 0.000 0.283 75 S C -0.118 174.335 174.600 -0.245 0.000 1.195 75 S CA -0.391 57.658 58.200 -0.252 0.000 1.050 75 S CB 0.912 64.020 63.200 -0.154 0.000 1.012 75 S HN -0.076 nan 8.310 nan 0.000 0.511 76 V N 4.884 124.600 119.914 -0.330 0.000 2.370 76 V HA 0.364 4.484 4.120 0.000 0.000 0.283 76 V C -0.423 175.667 176.094 -0.006 0.000 1.023 76 V CA -0.732 61.467 62.300 -0.168 0.000 0.857 76 V CB 1.021 32.730 31.823 -0.189 0.000 0.985 76 V HN 0.931 nan 8.190 nan 0.000 0.443 77 N N 5.006 123.712 118.700 0.011 0.000 3.112 77 N HA 0.325 5.065 4.740 0.000 0.000 0.270 77 N C -0.672 174.866 175.510 0.047 0.000 1.385 77 N CA -0.522 52.545 53.050 0.029 0.000 0.986 77 N CB 0.400 38.885 38.487 -0.003 0.000 1.261 77 N HN 0.792 nan 8.380 nan 0.000 0.495 78 N N 0.779 119.530 118.700 0.085 0.000 2.242 78 N HA 0.361 5.101 4.740 0.000 0.000 0.292 78 N C -0.639 174.911 175.510 0.068 0.000 1.125 78 N CA -0.786 52.304 53.050 0.066 0.000 0.783 78 N CB 1.546 40.071 38.487 0.062 0.000 1.558 78 N HN 0.116 nan 8.380 nan 0.000 0.472 79 I N -1.775 118.821 120.570 0.044 0.000 2.886 79 I HA 0.783 4.953 4.170 0.000 0.000 0.299 79 I C 1.195 177.328 176.117 0.027 0.000 1.044 79 I CA 0.415 61.739 61.300 0.040 0.000 1.310 79 I CB 0.507 38.527 38.000 0.033 0.000 1.441 79 I HN 0.981 nan 8.210 nan 0.000 0.578 80 G N 2.822 111.637 108.800 0.024 0.000 2.498 80 G HA2 -0.221 3.739 3.960 0.000 0.000 0.245 80 G HA3 -0.221 3.739 3.960 0.000 0.000 0.245 80 G C -0.402 174.494 174.900 -0.005 0.000 1.204 80 G CA -0.057 45.047 45.100 0.006 0.000 0.933 80 G HN 0.994 nan 8.290 nan 0.000 0.574 81 Q N 0.128 119.908 119.800 -0.034 0.000 2.286 81 Q HA 0.510 4.850 4.340 0.000 0.000 0.257 81 Q C 0.368 176.328 176.000 -0.068 0.000 0.941 81 Q CA -0.067 55.700 55.803 -0.060 0.000 0.912 81 Q CB 1.511 30.182 28.738 -0.111 0.000 1.192 81 Q HN 1.245 nan 8.270 nan 0.000 0.410 82 V N -0.095 119.760 119.914 -0.098 0.000 2.715 82 V HA 0.444 4.564 4.120 0.000 0.000 0.310 82 V C -0.465 175.528 176.094 -0.167 0.000 1.054 82 V CA -1.125 61.106 62.300 -0.115 0.000 0.928 82 V CB 1.962 33.686 31.823 -0.165 0.000 1.007 82 V HN 0.649 nan 8.190 nan 0.000 0.437 83 D N 2.998 123.359 120.400 -0.065 0.000 2.348 83 D HA 0.304 4.944 4.640 0.000 0.000 0.253 83 D C 0.712 176.981 176.300 -0.053 0.000 1.161 83 D CA -0.057 53.931 54.000 -0.021 0.000 0.876 83 D CB 1.360 42.192 40.800 0.053 0.000 1.160 83 D HN 0.798 nan 8.370 nan 0.000 0.459 84 I N -0.090 120.425 120.570 -0.092 0.000 4.009 84 I HA 0.228 4.398 4.170 0.000 0.000 0.331 84 I C 0.622 176.754 176.117 0.025 0.000 1.462 84 I CA -0.477 60.717 61.300 -0.177 0.000 1.117 84 I CB 0.539 38.274 38.000 -0.442 0.000 1.091 84 I HN -0.018 nan 8.210 nan 0.000 0.410 85 D N 2.369 122.835 120.400 0.111 0.000 2.221 85 D HA -0.177 4.463 4.640 0.000 0.000 0.204 85 D C 2.467 178.822 176.300 0.090 0.000 0.982 85 D CA 1.985 56.060 54.000 0.126 0.000 0.857 85 D CB 0.133 41.028 40.800 0.158 0.000 0.934 85 D HN 0.607 nan 8.370 nan 0.000 0.475 86 S N -0.671 115.109 115.700 0.133 0.000 2.400 86 S HA -0.129 4.341 4.470 0.000 0.000 0.232 86 S C 2.094 176.746 174.600 0.086 0.000 1.025 86 S CA 1.007 59.278 58.200 0.119 0.000 0.993 86 S CB -0.418 62.878 63.200 0.159 0.000 0.808 86 S HN 0.132 nan 8.310 nan 0.000 0.478 87 V N 1.485 121.458 119.914 0.099 0.000 2.492 87 V HA 0.067 4.187 4.120 0.000 0.000 0.241 87 V C 2.445 178.493 176.094 -0.076 0.000 1.041 87 V CA 0.627 62.948 62.300 0.034 0.000 1.057 87 V CB -0.493 31.386 31.823 0.093 0.000 0.711 87 V HN 0.363 nan 8.190 nan 0.000 0.468 88 I N 0.604 121.081 120.570 -0.156 0.000 2.163 88 I HA -0.184 3.986 4.170 0.000 0.000 0.243 88 I C 2.012 177.989 176.117 -0.234 0.000 1.085 88 I CA 1.986 63.077 61.300 -0.348 0.000 1.347 88 I CB -0.984 36.595 38.000 -0.702 0.000 1.044 88 I HN 0.264 nan 8.210 nan 0.000 0.408 89 L N -0.135 121.031 121.223 -0.096 0.000 2.628 89 L HA 0.266 4.606 4.340 0.000 0.000 0.229 89 L C 1.262 178.127 176.870 -0.010 0.000 1.137 89 L CA -0.327 54.500 54.840 -0.021 0.000 0.909 89 L CB -0.561 41.531 42.059 0.055 0.000 1.137 89 L HN 0.122 nan 8.230 nan 0.000 0.470 90 G N 0.245 109.032 108.800 -0.022 0.000 2.580 90 G HA2 0.358 4.318 3.960 0.000 0.000 0.278 90 G HA3 0.358 4.318 3.960 0.000 0.000 0.278 90 G C -0.025 174.863 174.900 -0.019 0.000 1.212 90 G CA -0.577 44.517 45.100 -0.009 0.000 0.939 90 G HN 0.112 nan 8.290 nan 0.000 0.513 91 R N 0.077 120.570 120.500 -0.013 0.000 2.615 91 R HA 0.203 4.543 4.340 0.000 0.000 0.270 91 R C -2.297 173.990 176.300 -0.021 0.000 1.081 91 R CA -1.272 54.819 56.100 -0.015 0.000 1.154 91 R CB 0.343 30.638 30.300 -0.009 0.000 1.063 91 R HN 0.255 nan 8.270 nan 0.000 0.519 92 P HA -0.113 nan 4.420 nan 0.000 0.260 92 P C 0.524 177.811 177.300 -0.022 0.000 1.172 92 P CA 1.309 64.394 63.100 -0.024 0.000 0.760 92 P CB 0.346 32.034 31.700 -0.020 0.000 0.773 93 G N 2.208 110.993 108.800 -0.025 0.000 2.232 93 G HA2 -0.174 3.786 3.960 0.000 0.000 0.226 93 G HA3 -0.174 3.786 3.960 0.000 0.000 0.226 93 G C 0.413 175.299 174.900 -0.023 0.000 0.996 93 G CA -0.074 45.012 45.100 -0.023 0.000 0.626 93 G HN 0.837 nan 8.290 nan 0.000 0.509 94 A N 0.317 123.125 122.820 -0.020 0.000 2.548 94 A HA 0.605 4.925 4.320 0.000 0.000 0.247 94 A C 0.199 177.778 177.584 -0.010 0.000 1.067 94 A CA 1.124 53.153 52.037 -0.013 0.000 0.757 94 A CB 0.216 19.211 19.000 -0.008 0.000 0.996 94 A HN 1.430 nan 8.150 nan 0.000 0.504 95 I N 1.375 121.938 120.570 -0.013 0.000 2.934 95 I HA 0.799 4.969 4.170 0.000 0.000 0.306 95 I C 0.187 176.277 176.117 -0.044 0.000 1.110 95 I CA -0.283 61.007 61.300 -0.018 0.000 1.019 95 I CB 2.471 40.447 38.000 -0.039 0.000 1.227 95 I HN 0.810 nan 8.210 nan 0.000 0.434 96 G N 2.413 111.178 108.800 -0.059 0.000 2.673 96 G HA2 0.539 4.499 3.960 0.000 0.000 0.292 96 G HA3 0.539 4.499 3.960 0.000 0.000 0.292 96 G C -2.113 172.559 174.900 -0.379 0.000 1.450 96 G CA -0.415 44.478 45.100 -0.345 0.000 0.837 96 G HN 0.539 nan 8.290 nan 0.000 0.505 97 S N -0.265 115.002 115.700 -0.721 0.000 2.547 97 S HA 0.778 5.248 4.470 0.000 0.000 0.281 97 S C -1.681 172.592 174.600 -0.545 0.000 1.118 97 S CA -0.635 57.345 58.200 -0.367 0.000 0.947 97 S CB 0.996 64.073 63.200 -0.206 0.000 1.053 97 S HN 0.469 nan 8.310 nan 0.000 0.482 98 W N 2.893 124.184 121.300 -0.015 0.000 2.647 98 W HA 0.337 4.997 4.660 0.000 0.000 0.328 98 W C -0.496 176.022 176.519 -0.001 0.000 1.018 98 W CA -0.604 56.737 57.345 -0.006 0.000 1.245 98 W CB 1.404 30.865 29.460 0.002 0.000 1.356 98 W HN 0.651 nan 8.180 nan 0.000 0.443 99 E N 3.428 123.717 120.200 0.149 0.000 2.003 99 E HA 0.106 4.456 4.350 0.000 0.000 0.279 99 E C 1.086 177.759 176.600 0.123 0.000 1.132 99 E CA -0.112 56.348 56.400 0.101 0.000 0.888 99 E CB 1.067 30.788 29.700 0.035 0.000 1.056 99 E HN 0.415 nan 8.360 nan 0.000 0.399 100 L N 2.613 123.915 121.223 0.132 0.000 2.179 100 L HA -0.057 4.283 4.340 0.000 0.000 0.208 100 L C 0.823 177.745 176.870 0.087 0.000 1.096 100 L CA 0.596 55.505 54.840 0.115 0.000 0.779 100 L CB -0.392 41.734 42.059 0.112 0.000 0.922 100 L HN 0.518 nan 8.230 nan 0.000 0.443 101 N N -3.653 115.095 118.700 0.080 0.000 3.439 101 N HA 0.059 4.799 4.740 0.000 0.000 0.313 101 N C 0.029 175.523 175.510 -0.028 0.000 1.598 101 N CA -0.696 52.384 53.050 0.049 0.000 0.830 101 N CB -0.181 38.371 38.487 0.108 0.000 1.849 101 N HN -0.354 nan 8.380 nan 0.000 0.598 102 N N -0.763 117.835 118.700 -0.170 0.000 2.364 102 N HA 0.020 4.760 4.740 0.000 0.000 0.183 102 N C 0.305 175.523 175.510 -0.485 0.000 1.022 102 N CA 1.160 53.959 53.050 -0.417 0.000 0.883 102 N CB -0.377 37.690 38.487 -0.700 0.000 0.965 102 N HN 0.472 nan 8.380 nan 0.000 0.438 103 F N -0.271 119.697 119.950 0.030 0.000 2.694 103 F HA 0.394 4.921 4.527 0.000 0.000 0.292 103 F C 0.723 176.545 175.800 0.037 0.000 1.121 103 F CA -0.139 57.879 58.000 0.030 0.000 1.352 103 F CB 0.583 39.601 39.000 0.030 0.000 1.107 103 F HN -0.199 nan 8.300 nan 0.000 0.597 104 I N 0.286 120.976 120.570 0.200 0.000 2.436 104 I HA 0.367 4.537 4.170 0.000 0.000 0.289 104 I C -0.695 175.490 176.117 0.112 0.000 1.010 104 I CA -0.318 61.074 61.300 0.152 0.000 1.098 104 I CB 1.964 40.058 38.000 0.156 0.000 1.266 104 I HN -0.195 nan 8.210 nan 0.000 0.434 105 T N 6.339 120.952 114.554 0.099 0.000 2.861 105 T HA 0.587 4.937 4.350 0.000 0.000 0.287 105 T C -0.481 174.280 174.700 0.101 0.000 1.003 105 T CA -0.461 61.696 62.100 0.095 0.000 0.977 105 T CB 1.780 70.684 68.868 0.060 0.000 0.996 105 T HN 0.156 nan 8.240 nan 0.000 0.448 106 I N 2.539 123.195 120.570 0.144 0.000 2.436 106 I HA 0.515 4.685 4.170 0.000 0.000 0.289 106 I C 0.688 176.919 176.117 0.190 0.000 1.010 106 I CA -0.583 60.798 61.300 0.134 0.000 1.098 106 I CB 1.367 39.446 38.000 0.131 0.000 1.266 106 I HN 0.784 nan 8.210 nan 0.000 0.434 107 G N 6.802 115.659 108.800 0.095 0.000 2.379 107 G HA2 0.728 4.688 3.960 0.000 0.000 0.327 107 G HA3 0.728 4.688 3.960 0.000 0.000 0.327 107 G C -0.892 174.053 174.900 0.075 0.000 1.145 107 G CA -0.446 44.709 45.100 0.092 0.000 0.905 107 G HN 0.453 nan 8.290 nan 0.000 0.466 108 L N 1.599 122.918 121.223 0.159 0.000 2.362 108 L HA 0.549 4.889 4.340 0.000 0.000 0.271 108 L C -0.690 176.204 176.870 0.040 0.000 1.002 108 L CA -1.159 53.727 54.840 0.077 0.000 0.818 108 L CB 2.538 44.679 42.059 0.137 0.000 1.298 108 L HN 0.540 nan 8.230 nan 0.000 0.420 109 N N 1.728 120.411 118.700 -0.028 0.000 2.478 109 N HA 0.226 4.966 4.740 0.000 0.000 0.291 109 N C -1.220 174.256 175.510 -0.057 0.000 1.090 109 N CA -0.723 52.306 53.050 -0.035 0.000 0.911 109 N CB 1.882 40.344 38.487 -0.043 0.000 1.546 109 N HN 0.550 nan 8.380 nan 0.000 0.500 110 R N 3.315 123.784 120.500 -0.051 0.000 2.248 110 R HA 0.241 4.581 4.340 0.000 0.000 0.337 110 R C 0.952 177.222 176.300 -0.049 0.000 1.085 110 R CA -0.307 55.754 56.100 -0.064 0.000 0.934 110 R CB 0.310 30.570 30.300 -0.067 0.000 1.034 110 R HN 0.533 nan 8.270 nan 0.000 0.465 111 V N 1.232 121.116 119.914 -0.050 0.000 2.535 111 V HA 0.071 4.191 4.120 0.000 0.000 0.246 111 V C 0.274 176.350 176.094 -0.029 0.000 1.045 111 V CA 1.090 63.368 62.300 -0.037 0.000 1.058 111 V CB -0.933 30.870 31.823 -0.034 0.000 0.689 111 V HN 0.873 nan 8.190 nan 0.000 0.461 112 N N -1.834 116.847 118.700 -0.032 0.000 3.243 112 N HA 0.625 5.365 4.740 0.000 0.000 0.280 112 N C 0.461 175.953 175.510 -0.030 0.000 1.545 112 N CA -0.136 52.899 53.050 -0.025 0.000 0.854 112 N CB 0.914 39.391 38.487 -0.016 0.000 1.612 112 N HN 0.120 nan 8.380 nan 0.000 0.577 113 A N -0.928 121.880 122.820 -0.021 0.000 2.076 113 A HA -0.151 4.169 4.320 0.000 0.000 0.220 113 A C 0.884 178.454 177.584 -0.024 0.000 1.160 113 A CA 1.797 53.821 52.037 -0.021 0.000 0.653 113 A CB -0.738 18.256 19.000 -0.009 0.000 0.801 113 A HN 0.675 nan 8.150 nan 0.000 0.455 114 D N -1.505 118.884 120.400 -0.019 0.000 2.338 114 D HA 0.087 4.727 4.640 0.000 0.000 0.208 114 D C -0.029 176.259 176.300 -0.021 0.000 0.997 114 D CA 0.921 54.915 54.000 -0.010 0.000 0.880 114 D CB 0.385 41.189 40.800 0.005 0.000 0.980 114 D HN 0.302 nan 8.370 nan 0.000 0.509 115 T N 0.430 114.963 114.554 -0.036 0.000 2.886 115 T HA 0.489 4.839 4.350 0.000 0.000 0.292 115 T C -0.420 174.235 174.700 -0.075 0.000 1.012 115 T CA -0.577 61.500 62.100 -0.040 0.000 0.982 115 T CB 3.035 71.892 68.868 -0.017 0.000 1.018 115 T HN -0.350 nan 8.240 nan 0.000 0.451 116 V N 2.861 122.715 119.914 -0.100 0.000 2.448 116 V HA 0.542 4.662 4.120 0.000 0.000 0.295 116 V C 0.171 176.187 176.094 -0.130 0.000 1.025 116 V CA -1.001 61.220 62.300 -0.132 0.000 0.859 116 V CB 1.685 33.387 31.823 -0.203 0.000 0.988 116 V HN 0.740 nan 8.190 nan 0.000 0.431 117 R N 3.439 123.862 120.500 -0.129 0.000 2.297 117 R HA 0.666 5.006 4.340 0.000 0.000 0.308 117 R C -1.351 174.805 176.300 -0.240 0.000 1.029 117 R CA -0.338 55.664 56.100 -0.164 0.000 0.929 117 R CB 1.459 31.690 30.300 -0.114 0.000 1.046 117 R HN 0.543 nan 8.270 nan 0.000 0.461 118 V N 5.284 124.942 119.914 -0.427 0.000 2.384 118 V HA 0.309 4.429 4.120 0.000 0.000 0.287 118 V C -0.539 175.271 176.094 -0.473 0.000 1.020 118 V CA -0.958 61.016 62.300 -0.544 0.000 0.850 118 V CB 1.431 32.626 31.823 -1.046 0.000 0.987 118 V HN 0.792 nan 8.190 nan 0.000 0.436 119 N N 4.750 123.302 118.700 -0.246 0.000 2.400 119 N HA 0.673 5.413 4.740 0.000 0.000 0.288 119 N C -0.935 174.523 175.510 -0.087 0.000 1.024 119 N CA -0.338 52.623 53.050 -0.148 0.000 0.894 119 N CB 2.652 41.092 38.487 -0.080 0.000 1.173 119 N HN 0.471 nan 8.380 nan 0.000 0.487 120 I N 0.901 121.444 120.570 -0.046 0.000 2.474 120 I HA 0.388 4.558 4.170 0.000 0.000 0.294 120 I C 0.321 176.460 176.117 0.036 0.000 1.005 120 I CA -0.581 60.729 61.300 0.017 0.000 1.113 120 I CB 1.973 40.011 38.000 0.063 0.000 1.289 120 I HN 0.210 nan 8.210 nan 0.000 0.436 121 R N 4.235 124.766 120.500 0.051 0.000 2.409 121 R HA 0.479 4.819 4.340 0.000 0.000 0.313 121 R C -1.336 175.013 176.300 0.082 0.000 0.953 121 R CA -0.536 55.598 56.100 0.057 0.000 0.849 121 R CB 0.973 31.300 30.300 0.045 0.000 1.171 121 R HN 0.654 nan 8.270 nan 0.000 0.458 122 N N 2.345 121.096 118.700 0.086 0.000 2.531 122 N HA 0.076 4.816 4.740 0.000 0.000 0.268 122 N C -0.124 175.450 175.510 0.107 0.000 1.023 122 N CA -0.409 52.706 53.050 0.108 0.000 0.896 122 N CB 1.895 40.437 38.487 0.092 0.000 1.233 122 N HN 0.643 nan 8.380 nan 0.000 0.512 123 T N -0.587 114.064 114.554 0.161 0.000 3.144 123 T HA 0.362 4.712 4.350 0.000 0.000 0.249 123 T C 0.859 175.649 174.700 0.150 0.000 1.089 123 T CA 0.114 62.311 62.100 0.162 0.000 0.989 123 T CB 0.200 69.182 68.868 0.190 0.000 0.992 123 T HN 0.353 nan 8.240 nan 0.000 0.540 124 G N 1.529 110.357 108.800 0.046 0.000 3.247 124 G HA2 0.580 4.540 3.960 0.000 0.000 0.199 124 G HA3 0.580 4.540 3.960 0.000 0.000 0.199 124 G C -0.685 174.097 174.900 -0.197 0.000 1.172 124 G CA -1.366 43.581 45.100 -0.254 0.000 0.844 124 G HN 0.600 nan 8.290 nan 0.000 0.619 125 R N -0.535 119.790 120.500 -0.291 0.000 2.738 125 R HA 0.420 4.760 4.340 0.000 0.000 0.268 125 R C -0.450 175.800 176.300 -0.084 0.000 1.062 125 R CA -0.058 55.946 56.100 -0.160 0.000 1.158 125 R CB -0.210 29.989 30.300 -0.169 0.000 1.046 125 R HN 0.230 nan 8.270 nan 0.000 0.493 126 T N 2.147 116.675 114.554 -0.043 0.000 2.908 126 T HA 0.008 4.358 4.350 0.000 0.000 0.301 126 T C -0.090 174.609 174.700 -0.001 0.000 1.019 126 T CA 0.112 62.207 62.100 -0.008 0.000 1.152 126 T CB 0.122 68.989 68.868 -0.002 0.000 0.966 126 T HN 0.566 nan 8.240 nan 0.000 0.540 127 N N 1.354 120.070 118.700 0.027 0.000 3.513 127 N HA 0.566 5.306 4.740 0.000 0.000 0.351 127 N C -1.016 174.529 175.510 0.058 0.000 1.624 127 N CA -0.818 52.256 53.050 0.040 0.000 0.712 127 N CB 1.822 40.342 38.487 0.055 0.000 2.106 127 N HN 0.609 nan 8.380 nan 0.000 0.649 128 R N 0.565 121.108 120.500 0.072 0.000 2.566 128 R HA 0.471 4.811 4.340 0.000 0.000 0.271 128 R C -1.844 174.526 176.300 0.116 0.000 1.071 128 R CA -0.603 55.548 56.100 0.085 0.000 0.915 128 R CB 0.948 31.273 30.300 0.042 0.000 1.228 128 R HN 0.421 nan 8.270 nan 0.000 0.449 129 L N 5.314 126.648 121.223 0.185 0.000 2.295 129 L HA 0.599 4.939 4.340 0.000 0.000 0.285 129 L C -1.258 175.754 176.870 0.237 0.000 1.035 129 L CA -0.330 54.647 54.840 0.229 0.000 0.806 129 L CB 1.543 43.800 42.059 0.331 0.000 1.214 129 L HN 0.648 nan 8.230 nan 0.000 0.426 130 I N 6.149 126.820 120.570 0.168 0.000 2.418 130 I HA 0.416 4.586 4.170 0.000 0.000 0.287 130 I C -0.707 175.515 176.117 0.175 0.000 1.008 130 I CA -0.322 61.053 61.300 0.125 0.000 1.104 130 I CB 1.656 39.678 38.000 0.037 0.000 1.264 130 I HN 0.445 nan 8.210 nan 0.000 0.438 131 I N 5.806 126.536 120.570 0.268 0.000 2.378 131 I HA 0.445 4.615 4.170 0.000 0.000 0.291 131 I C 0.061 176.361 176.117 0.305 0.000 0.992 131 I CA -0.264 61.232 61.300 0.326 0.000 1.154 131 I CB 1.914 40.203 38.000 0.483 0.000 1.315 131 I HN 0.600 nan 8.210 nan 0.000 0.448 132 T N 2.315 117.014 114.554 0.241 0.000 2.916 132 T HA 0.485 4.835 4.350 0.000 0.000 0.292 132 T C -0.833 173.902 174.700 0.059 0.000 1.064 132 T CA -0.859 61.311 62.100 0.116 0.000 1.011 132 T CB 2.547 71.388 68.868 -0.044 0.000 1.152 132 T HN 0.488 nan 8.240 nan 0.000 0.510 133 Q N 0.934 120.599 119.800 -0.225 0.000 2.292 133 Q HA 0.339 4.679 4.340 0.000 0.000 0.270 133 Q C -2.224 173.587 176.000 -0.316 0.000 1.024 133 Q CA -0.493 55.007 55.803 -0.504 0.000 0.768 133 Q CB 1.704 29.706 28.738 -1.227 0.000 1.250 133 Q HN 0.839 nan 8.270 nan 0.000 0.447 134 W N 2.049 123.220 121.300 -0.216 0.000 2.578 134 W HA 0.541 5.201 4.660 0.000 0.000 0.346 134 W C 0.157 176.620 176.519 -0.094 0.000 1.075 134 W CA -0.058 57.238 57.345 -0.083 0.000 1.233 134 W CB 1.395 30.835 29.460 -0.032 0.000 1.358 134 W HN 0.504 nan 8.180 nan 0.000 0.574 135 D N 0.701 121.201 120.400 0.168 0.000 2.596 135 D HA 0.207 4.847 4.640 0.000 0.000 0.262 135 D C -1.722 174.648 176.300 0.118 0.000 1.210 135 D CA -0.637 53.417 54.000 0.090 0.000 0.873 135 D CB 1.978 42.777 40.800 -0.001 0.000 1.408 135 D HN 0.273 nan 8.370 nan 0.000 0.441 136 N N 0.807 119.552 118.700 0.075 0.000 2.491 136 N HA 0.304 5.044 4.740 0.000 0.000 0.274 136 N C -1.176 174.353 175.510 0.032 0.000 1.023 136 N CA -0.219 52.870 53.050 0.065 0.000 0.902 136 N CB 1.386 39.912 38.487 0.066 0.000 1.267 136 N HN 0.445 nan 8.380 nan 0.000 0.503 137 T N -0.679 113.886 114.554 0.019 0.000 2.952 137 T HA 0.347 4.697 4.350 0.000 0.000 0.286 137 T C 1.577 176.281 174.700 0.006 0.000 1.024 137 T CA -0.649 61.454 62.100 0.005 0.000 1.029 137 T CB 1.169 70.031 68.868 -0.011 0.000 1.094 137 T HN 0.019 nan 8.240 nan 0.000 0.515 138 V N 1.743 121.659 119.914 0.003 0.000 2.332 138 V HA -0.168 3.952 4.120 0.000 0.000 0.248 138 V C 3.082 179.176 176.094 0.000 0.000 1.055 138 V CA 2.625 64.927 62.300 0.003 0.000 1.038 138 V CB -1.379 30.445 31.823 0.001 0.000 0.651 138 V HN 1.141 nan 8.190 nan 0.000 0.450 139 T N -1.649 112.901 114.554 -0.006 0.000 2.978 139 T HA -0.051 4.299 4.350 0.000 0.000 0.262 139 T C 1.810 176.504 174.700 -0.010 0.000 1.063 139 T CA 0.737 62.832 62.100 -0.009 0.000 1.140 139 T CB -0.126 68.733 68.868 -0.015 0.000 0.886 139 T HN 0.452 nan 8.240 nan 0.000 0.470 140 R N 0.684 121.177 120.500 -0.012 0.000 2.335 140 R HA 0.457 4.797 4.340 0.000 0.000 0.210 140 R C 1.719 178.023 176.300 0.006 0.000 0.892 140 R CA 0.220 56.311 56.100 -0.015 0.000 1.048 140 R CB 0.220 30.496 30.300 -0.040 0.000 1.067 140 R HN 0.508 nan 8.270 nan 0.000 0.524 141 G N 2.019 110.830 108.800 0.018 0.000 2.566 141 G HA2 -0.300 3.660 3.960 0.000 0.000 0.280 141 G HA3 -0.300 3.660 3.960 0.000 0.000 0.280 141 G C -0.780 174.164 174.900 0.073 0.000 1.225 141 G CA 0.104 45.229 45.100 0.042 0.000 0.966 141 G HN 0.291 nan 8.290 nan 0.000 0.560 142 D N 1.725 122.197 120.400 0.121 0.000 2.346 142 D HA 0.437 5.077 4.640 0.000 0.000 0.260 142 D C 0.742 177.214 176.300 0.286 0.000 1.252 142 D CA 1.023 55.169 54.000 0.242 0.000 0.895 142 D CB 0.883 41.842 40.800 0.264 0.000 1.097 142 D HN 1.130 nan 8.370 nan 0.000 0.489 143 V N 0.412 120.434 119.914 0.181 0.000 3.114 143 V HA 0.727 4.847 4.120 0.000 0.000 0.308 143 V C -1.030 174.788 176.094 -0.460 0.000 1.168 143 V CA -1.195 61.016 62.300 -0.149 0.000 1.015 143 V CB 1.687 33.389 31.823 -0.202 0.000 1.050 143 V HN 0.384 nan 8.190 nan 0.000 0.433 144 Y N -0.478 119.273 120.300 -0.915 0.000 2.587 144 Y HA 0.865 5.415 4.550 0.000 0.000 0.337 144 Y C -0.392 175.158 175.900 -0.583 0.000 1.065 144 Y CA -1.131 56.286 58.100 -1.138 0.000 1.126 144 Y CB 1.745 39.050 38.460 -1.924 0.000 1.279 144 Y HN 0.741 nan 8.280 nan 0.000 0.489 145 E N 2.163 122.181 120.200 -0.303 0.000 2.171 145 E HA 0.312 4.662 4.350 0.000 0.000 0.271 145 E C -1.583 175.056 176.600 0.066 0.000 0.916 145 E CA -1.198 55.106 56.400 -0.160 0.000 0.774 145 E CB 2.439 32.050 29.700 -0.149 0.000 1.128 145 E HN 0.668 nan 8.360 nan 0.000 0.403 146 L N 4.242 125.545 121.223 0.135 0.000 2.369 146 L HA 0.108 4.448 4.340 0.000 0.000 0.279 146 L C 0.083 177.032 176.870 0.132 0.000 1.108 146 L CA 0.489 55.424 54.840 0.159 0.000 0.852 146 L CB -0.005 42.130 42.059 0.127 0.000 1.169 146 L HN 0.621 nan 8.230 nan 0.000 0.452 147 F N 4.484 124.492 119.950 0.097 0.000 2.179 147 F HA 0.455 4.982 4.527 0.000 0.000 0.292 147 F C 1.154 177.032 175.800 0.130 0.000 1.089 147 F CA 1.000 59.110 58.000 0.183 0.000 1.295 147 F CB 0.144 39.384 39.000 0.400 0.000 1.041 147 F HN 0.566 nan 8.300 nan 0.000 0.487 148 G N -0.508 108.387 108.800 0.159 0.000 2.356 148 G HA2 0.407 4.367 3.960 0.000 0.000 0.294 148 G HA3 0.407 4.367 3.960 0.000 0.000 0.294 148 G C -2.408 172.275 174.900 -0.362 0.000 1.423 148 G CA -0.358 44.627 45.100 -0.191 0.000 0.806 148 G HN 0.319 nan 8.290 nan 0.000 0.527 149 D N -1.826 118.076 120.400 -0.831 0.000 2.756 149 D HA 0.680 5.320 4.640 0.000 0.000 0.226 149 D C -1.726 174.000 176.300 -0.956 0.000 1.186 149 D CA -0.757 52.849 54.000 -0.657 0.000 0.845 149 D CB 1.879 42.533 40.800 -0.242 0.000 1.610 149 D HN 0.496 nan 8.370 nan 0.000 0.465 150 Y N 0.189 120.470 120.300 -0.030 0.000 2.433 150 Y HA 0.614 5.164 4.550 0.000 0.000 0.337 150 Y C 0.120 175.998 175.900 -0.036 0.000 1.026 150 Y CA -1.564 56.463 58.100 -0.122 0.000 1.037 150 Y CB 2.185 40.489 38.460 -0.261 0.000 1.245 150 Y HN 0.746 nan 8.280 nan 0.000 0.443 151 A N 3.939 126.798 122.820 0.065 0.000 2.477 151 A HA 0.539 4.859 4.320 0.000 0.000 0.246 151 A C -0.604 177.051 177.584 0.119 0.000 1.078 151 A CA -0.140 51.937 52.037 0.067 0.000 0.770 151 A CB 0.009 19.026 19.000 0.028 0.000 1.011 151 A HN 0.789 nan 8.150 nan 0.000 0.494 152 L N 4.643 125.933 121.223 0.113 0.000 2.337 152 L HA 0.351 4.691 4.340 0.000 0.000 0.269 152 L C 0.179 177.098 176.870 0.082 0.000 1.018 152 L CA -0.371 54.544 54.840 0.126 0.000 0.876 152 L CB 0.276 42.417 42.059 0.136 0.000 1.236 152 L HN 0.784 nan 8.230 nan 0.000 0.436 153 I N -1.023 119.592 120.570 0.074 0.000 3.079 153 I HA 0.264 4.434 4.170 0.000 0.000 0.295 153 I C 0.437 176.582 176.117 0.046 0.000 1.094 153 I CA -0.549 60.780 61.300 0.048 0.000 1.295 153 I CB 0.499 38.524 38.000 0.042 0.000 1.443 153 I HN 0.593 nan 8.210 nan 0.000 0.607 154 Q N 1.765 121.582 119.800 0.028 0.000 2.330 154 Q HA 0.445 4.785 4.340 0.000 0.000 0.279 154 Q C 0.157 176.179 176.000 0.038 0.000 1.024 154 Q CA 1.044 56.864 55.803 0.028 0.000 0.900 154 Q CB 0.457 29.201 28.738 0.010 0.000 1.221 154 Q HN 1.091 nan 8.270 nan 0.000 0.396 155 G N 2.809 111.636 108.800 0.045 0.000 2.396 155 G HA2 -0.144 3.816 3.960 0.000 0.000 0.254 155 G HA3 -0.144 3.816 3.960 0.000 0.000 0.254 155 G C -1.349 173.581 174.900 0.049 0.000 1.248 155 G CA -0.839 44.287 45.100 0.043 0.000 1.033 155 G HN 0.641 nan 8.290 nan 0.000 0.502 156 R N -0.411 120.114 120.500 0.042 0.000 2.670 156 R HA 0.706 5.046 4.340 0.000 0.000 0.289 156 R C 0.292 176.615 176.300 0.039 0.000 0.965 156 R CA 0.064 56.187 56.100 0.038 0.000 0.899 156 R CB 1.916 32.232 30.300 0.027 0.000 1.173 156 R HN 1.534 nan 8.270 nan 0.000 0.456 157 G N 0.069 108.892 108.800 0.039 0.000 2.548 157 G HA2 0.512 4.472 3.960 0.000 0.000 0.301 157 G HA3 0.512 4.472 3.960 0.000 0.000 0.301 157 G C -1.474 173.439 174.900 0.020 0.000 1.349 157 G CA -0.402 44.727 45.100 0.048 0.000 0.792 157 G HN 0.464 nan 8.290 nan 0.000 0.481 158 S N -1.439 114.283 115.700 0.036 0.000 2.596 158 S HA 0.883 5.353 4.470 0.000 0.000 0.270 158 S C -1.406 173.232 174.600 0.063 0.000 1.155 158 S CA -0.562 57.601 58.200 -0.063 0.000 0.827 158 S CB 1.724 64.885 63.200 -0.065 0.000 1.130 158 S HN 1.408 nan 8.310 nan 0.000 0.467 159 F N -1.719 118.199 119.950 -0.054 0.000 2.741 159 F HA 0.835 5.362 4.527 0.000 0.000 0.313 159 F C -1.314 174.440 175.800 -0.078 0.000 1.153 159 F CA -1.159 56.805 58.000 -0.060 0.000 0.931 159 F CB 0.407 39.361 39.000 -0.076 0.000 1.335 159 F HN 0.574 nan 8.300 nan 0.000 0.460 160 C N 1.929 121.330 119.300 0.168 0.000 2.493 160 C HA 0.829 5.289 4.460 0.000 0.000 0.326 160 C C -0.432 174.655 174.990 0.163 0.000 1.200 160 C CA -0.748 58.311 59.018 0.069 0.000 1.739 160 C CB 1.357 29.122 27.740 0.042 0.000 2.300 160 C HN 0.714 nan 8.230 nan 0.000 0.500 161 L N 2.982 124.263 121.223 0.096 0.000 2.362 161 L HA 0.462 4.802 4.340 0.000 0.000 0.275 161 L C 0.154 177.090 176.870 0.109 0.000 0.998 161 L CA -0.212 54.733 54.840 0.176 0.000 0.820 161 L CB 1.170 43.316 42.059 0.144 0.000 1.270 161 L HN 0.708 nan 8.230 nan 0.000 0.415 162 N N 4.869 123.689 118.700 0.201 0.000 2.482 162 N HA 0.391 5.131 4.740 0.000 0.000 0.242 162 N C -1.259 174.341 175.510 0.150 0.000 1.100 162 N CA -0.237 52.899 53.050 0.142 0.000 0.946 162 N CB 0.376 38.951 38.487 0.147 0.000 1.227 162 N HN 0.480 nan 8.380 nan 0.000 0.508 163 I N 2.653 123.208 120.570 -0.026 0.000 2.512 163 I HA 0.318 4.488 4.170 0.000 0.000 0.287 163 I C -0.054 175.988 176.117 -0.125 0.000 1.069 163 I CA -0.796 60.419 61.300 -0.140 0.000 1.056 163 I CB 2.064 39.736 38.000 -0.547 0.000 1.229 163 I HN 0.244 nan 8.210 nan 0.000 0.429 164 R N 2.713 123.189 120.500 -0.041 0.000 2.410 164 R HA 0.270 4.610 4.340 0.000 0.000 0.288 164 R C 1.020 177.295 176.300 -0.041 0.000 1.051 164 R CA -0.217 55.868 56.100 -0.025 0.000 1.021 164 R CB 1.310 31.625 30.300 0.025 0.000 1.032 164 R HN 0.765 nan 8.270 nan 0.000 0.481 165 S N 0.090 115.765 115.700 -0.042 0.000 2.527 165 S HA -0.096 4.374 4.470 0.000 0.000 0.222 165 S C 0.839 175.451 174.600 0.020 0.000 0.985 165 S CA 0.560 58.741 58.200 -0.031 0.000 0.921 165 S CB -0.006 63.171 63.200 -0.039 0.000 0.772 165 S HN 0.749 nan 8.310 nan 0.000 0.529 166 D N 0.582 121.000 120.400 0.031 0.000 2.402 166 D HA 0.072 4.712 4.640 0.000 0.000 0.216 166 D C 1.226 177.564 176.300 0.064 0.000 1.128 166 D CA 0.183 54.209 54.000 0.043 0.000 0.833 166 D CB -0.357 40.462 40.800 0.031 0.000 0.971 166 D HN 0.260 nan 8.370 nan 0.000 0.503 167 T N -0.980 113.627 114.554 0.090 0.000 3.023 167 T HA 0.185 4.535 4.350 0.000 0.000 0.266 167 T C 1.648 176.415 174.700 0.111 0.000 1.093 167 T CA 1.886 64.052 62.100 0.111 0.000 1.129 167 T CB -0.430 68.534 68.868 0.159 0.000 0.899 167 T HN 0.482 nan 8.240 nan 0.000 0.491 168 G N 1.057 109.927 108.800 0.117 0.000 2.213 168 G HA2 -0.208 3.752 3.960 0.000 0.000 0.236 168 G HA3 -0.208 3.752 3.960 0.000 0.000 0.236 168 G C 0.228 175.196 174.900 0.114 0.000 0.991 168 G CA -0.089 45.071 45.100 0.099 0.000 0.629 168 G HN 0.575 nan 8.290 nan 0.000 0.517 169 R N 1.419 122.019 120.500 0.167 0.000 2.316 169 R HA 0.474 4.814 4.340 0.000 0.000 0.314 169 R C 0.190 176.620 176.300 0.217 0.000 1.069 169 R CA 0.296 56.476 56.100 0.133 0.000 0.959 169 R CB 0.590 30.972 30.300 0.136 0.000 0.987 169 R HN 0.570 nan 8.270 nan 0.000 0.446 170 E N 1.274 121.507 120.200 0.055 0.000 2.412 170 E HA 0.253 4.603 4.350 0.000 0.000 0.255 170 E C -0.364 176.229 176.600 -0.012 0.000 0.933 170 E CA -1.110 55.365 56.400 0.125 0.000 0.823 170 E CB 1.039 30.805 29.700 0.110 0.000 1.352 170 E HN 0.410 nan 8.360 nan 0.000 0.406 171 N N -0.090 118.674 118.700 0.106 0.000 2.758 171 N HA -0.161 4.579 4.740 0.000 0.000 0.248 171 N C -1.575 173.987 175.510 0.087 0.000 1.076 171 N CA 0.639 53.743 53.050 0.090 0.000 0.696 171 N CB -1.293 37.249 38.487 0.092 0.000 0.979 171 N HN 0.414 nan 8.380 nan 0.000 0.550 172 W N 1.025 122.374 121.300 0.081 0.000 2.216 172 W HA 0.305 4.965 4.660 -0.000 0.000 0.326 172 W C 1.366 177.902 176.519 0.028 0.000 1.319 172 W CA 0.020 57.401 57.345 0.060 0.000 1.213 172 W CB 0.628 30.072 29.460 -0.028 0.000 1.171 172 W HN -0.080 nan 8.180 nan 0.000 0.557 173 R N 2.891 123.558 120.500 0.278 0.000 2.808 173 R HA 0.718 5.058 4.340 0.000 0.000 0.272 173 R C -0.500 175.856 176.300 0.092 0.000 0.995 173 R CA -1.226 54.944 56.100 0.115 0.000 0.917 173 R CB 2.230 32.592 30.300 0.104 0.000 1.217 173 R HN 0.615 nan 8.270 nan 0.000 0.471 174 M N 0.049 119.629 119.600 -0.033 0.000 2.575 174 M HA 0.539 5.019 4.480 0.000 0.000 0.284 174 M C -1.676 174.609 176.300 -0.024 0.000 1.253 174 M CA -0.748 54.547 55.300 -0.009 0.000 0.861 174 M CB 2.957 35.517 32.600 -0.065 0.000 1.733 174 M HN 0.665 nan 8.290 nan 0.000 0.462 175 Q N 1.828 121.644 119.800 0.026 0.000 2.575 175 Q HA 0.629 4.969 4.340 0.000 0.000 0.290 175 Q C -2.083 173.949 176.000 0.054 0.000 0.963 175 Q CA -1.090 54.729 55.803 0.026 0.000 0.783 175 Q CB 2.065 30.814 28.738 0.019 0.000 1.467 175 Q HN 0.913 nan 8.270 nan 0.000 0.402 176 L N 1.251 122.508 121.223 0.056 0.000 2.439 176 L HA 0.257 4.597 4.340 0.000 0.000 0.261 176 L C 1.605 178.505 176.870 0.050 0.000 1.153 176 L CA -0.246 54.634 54.840 0.067 0.000 0.808 176 L CB 0.758 42.862 42.059 0.076 0.000 1.126 176 L HN 0.946 nan 8.230 nan 0.000 0.460 177 E N 1.033 121.262 120.200 0.048 0.000 2.072 177 E HA -0.143 4.207 4.350 0.000 0.000 0.190 177 E C -0.124 176.495 176.600 0.031 0.000 0.982 177 E CA 1.095 57.514 56.400 0.032 0.000 0.803 177 E CB 0.362 30.077 29.700 0.025 0.000 0.755 177 E HN 0.827 nan 8.360 nan 0.000 0.453 178 N N 0.000 118.723 118.700 0.038 0.000 1.763 178 N HA 0.000 4.740 4.740 0.000 0.000 0.220 178 N CA 0.000 53.073 53.050 0.039 0.000 0.885 178 N CB 0.000 38.504 38.487 0.028 0.000 1.341 178 N HN 0.000 nan 8.380 nan 0.000 0.667