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 3n8m_1_A DATA FIRST_RESID 55 DATA SEQUENCE MKPHPWFFGK IPRAKAEEML SKQRHDGAFL IRESESAPGD FSLSVKFGND DATA SEQUENCE VQHFKVLRDG AGKYFLWVVK FNSLNELVDY HRSTSVSRNQ QIFLRDIEQ 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 55 M HA 0.000 nan 4.480 nan 0.000 0.227 55 M C 0.000 176.239 176.300 -0.102 0.000 1.140 55 M CA 0.000 55.255 55.300 -0.075 0.000 0.988 55 M CB 0.000 32.550 32.600 -0.083 0.000 1.302 56 K N 1.361 121.678 120.400 -0.139 0.000 2.292 56 K HA 0.750 5.062 4.320 -0.013 0.000 0.257 56 K C -2.748 173.676 176.600 -0.293 0.000 0.940 56 K CA -1.480 54.705 56.287 -0.169 0.000 0.811 56 K CB 0.806 33.231 32.500 -0.125 0.000 1.120 56 K HN 0.234 nan 8.250 nan 0.000 0.428 57 P HA 0.074 nan 4.420 nan 0.000 0.274 57 P C -0.827 176.193 177.300 -0.466 0.000 1.246 57 P CA -0.340 62.536 63.100 -0.373 0.000 0.795 57 P CB 0.447 31.997 31.700 -0.250 0.000 1.006 58 H N 2.142 120.964 119.070 -0.414 0.000 2.819 58 H HA 0.089 4.637 4.556 -0.013 0.000 0.303 58 H C -1.269 173.698 175.328 -0.602 0.000 1.058 58 H CA -1.321 54.323 56.048 -0.674 0.000 1.471 58 H CB 0.574 29.534 29.762 -1.337 0.000 1.480 58 H HN 0.345 nan 8.280 nan 0.000 0.517 59 P HA -0.054 nan 4.420 nan 0.000 0.242 59 P C 0.942 178.221 177.300 -0.035 0.000 1.197 59 P CA 0.582 63.591 63.100 -0.151 0.000 0.765 59 P CB -0.011 31.672 31.700 -0.029 0.000 0.936 60 W N -2.459 118.876 121.300 0.059 0.000 3.177 60 W HA 0.329 4.980 4.660 -0.016 0.000 0.309 60 W C -0.404 176.232 176.519 0.195 0.000 1.224 60 W CA -0.672 56.681 57.345 0.013 0.000 1.718 60 W CB -0.739 28.581 29.460 -0.233 0.000 1.078 60 W HN -0.221 nan 8.180 nan 0.000 0.618 61 F N 1.843 121.814 119.950 0.036 0.000 2.404 61 F HA 0.338 4.863 4.527 -0.004 0.000 0.358 61 F C -0.130 175.672 175.800 0.004 0.000 1.120 61 F CA -0.948 57.126 58.000 0.123 0.000 1.144 61 F CB 0.543 39.466 39.000 -0.129 0.000 1.133 61 F HN -0.276 nan 8.300 nan 0.000 0.495 62 F N 3.766 123.465 119.950 -0.419 0.000 2.682 62 F HA 0.359 4.886 4.527 -0.000 0.000 0.308 62 F C 1.334 176.947 175.800 -0.313 0.000 1.093 62 F CA 0.405 58.258 58.000 -0.244 0.000 1.244 62 F CB -0.054 38.865 39.000 -0.135 0.000 1.052 62 F HN 0.765 nan 8.300 nan 0.000 0.573 63 G N 0.913 109.358 108.800 -0.592 0.000 2.547 63 G HA2 -0.354 3.599 3.960 -0.013 0.000 0.271 63 G HA3 -0.354 3.599 3.960 -0.013 0.000 0.271 63 G C 0.136 174.982 174.900 -0.089 0.000 1.209 63 G CA -0.313 44.643 45.100 -0.239 0.000 0.959 63 G HN 0.217 nan 8.290 nan 0.000 0.563 64 K N 1.358 121.761 120.400 0.005 0.000 2.150 64 K HA 0.476 4.788 4.320 -0.013 0.000 0.261 64 K C 0.320 176.923 176.600 0.006 0.000 1.127 64 K CA -0.202 56.085 56.287 0.001 0.000 0.989 64 K CB -0.776 31.732 32.500 0.013 0.000 1.475 64 K HN 0.623 nan 8.250 nan 0.000 0.391 65 I N 0.784 121.353 120.570 -0.002 0.000 2.569 65 I HA 0.558 4.720 4.170 -0.013 0.000 0.296 65 I C -2.660 173.442 176.117 -0.024 0.000 1.028 65 I CA -3.170 58.131 61.300 0.002 0.000 1.082 65 I CB 1.695 39.708 38.000 0.022 0.000 1.264 65 I HN 0.233 nan 8.210 nan 0.000 0.429 66 P HA 0.125 nan 4.420 nan 0.000 0.269 66 P C 0.314 177.575 177.300 -0.065 0.000 1.217 66 P CA -0.305 62.768 63.100 -0.046 0.000 0.783 66 P CB 0.658 32.336 31.700 -0.036 0.000 0.898 67 R N 2.357 122.794 120.500 -0.106 0.000 2.091 67 R HA -0.184 4.148 4.340 -0.013 0.000 0.238 67 R C 1.831 178.074 176.300 -0.096 0.000 1.136 67 R CA 2.010 58.001 56.100 -0.181 0.000 0.959 67 R CB -0.869 29.249 30.300 -0.302 0.000 0.856 67 R HN 0.544 nan 8.270 nan 0.000 0.437 68 A N 0.747 123.529 122.820 -0.065 0.000 1.930 68 A HA -0.167 4.145 4.320 -0.013 0.000 0.217 68 A C 2.059 179.636 177.584 -0.012 0.000 1.175 68 A CA 1.559 53.581 52.037 -0.024 0.000 0.627 68 A CB -0.360 18.624 19.000 -0.026 0.000 0.815 68 A HN 0.364 nan 8.150 nan 0.000 0.443 69 K N -0.395 119.991 120.400 -0.023 0.000 2.097 69 K HA 0.024 4.336 4.320 -0.013 0.000 0.205 69 K C 2.101 178.677 176.600 -0.040 0.000 1.050 69 K CA 1.036 57.307 56.287 -0.026 0.000 0.938 69 K CB -0.271 32.215 32.500 -0.024 0.000 0.718 69 K HN 0.378 nan 8.250 nan 0.000 0.442 70 A N 1.002 123.801 122.820 -0.034 0.000 1.930 70 A HA -0.176 4.136 4.320 -0.013 0.000 0.217 70 A C 1.805 179.389 177.584 -0.001 0.000 1.175 70 A CA 1.564 53.575 52.037 -0.045 0.000 0.627 70 A CB -0.381 18.634 19.000 0.024 0.000 0.815 70 A HN 0.392 nan 8.150 nan 0.000 0.443 71 E N -0.680 119.556 120.200 0.059 0.000 2.072 71 E HA -0.191 4.152 4.350 -0.013 0.000 0.191 71 E C 2.084 178.688 176.600 0.008 0.000 0.985 71 E CA 1.033 57.467 56.400 0.057 0.000 0.801 71 E CB -0.134 29.624 29.700 0.097 0.000 0.750 71 E HN 0.779 nan 8.360 nan 0.000 0.452 72 E N 0.793 120.991 120.200 -0.004 0.000 2.110 72 E HA -0.239 4.103 4.350 -0.013 0.000 0.193 72 E C 2.104 178.688 176.600 -0.026 0.000 0.988 72 E CA 1.192 57.584 56.400 -0.013 0.000 0.804 72 E CB 0.018 29.710 29.700 -0.013 0.000 0.745 72 E HN 0.126 nan 8.360 nan 0.000 0.458 73 M N 0.692 120.264 119.600 -0.047 0.000 2.098 73 M HA -0.084 4.388 4.480 -0.013 0.000 0.262 73 M C 1.927 178.186 176.300 -0.068 0.000 1.072 73 M CA 1.602 56.858 55.300 -0.072 0.000 1.133 73 M CB -0.462 32.054 32.600 -0.140 0.000 1.344 73 M HN 0.152 nan 8.290 nan 0.000 0.414 74 L N 0.182 121.364 121.223 -0.068 0.000 2.291 74 L HA -0.052 4.280 4.340 -0.013 0.000 0.214 74 L C 2.397 179.253 176.870 -0.023 0.000 1.120 74 L CA 1.057 55.870 54.840 -0.045 0.000 0.799 74 L CB -0.916 41.120 42.059 -0.039 0.000 0.925 74 L HN 0.574 nan 8.230 nan 0.000 0.446 75 S N -0.935 114.752 115.700 -0.022 0.000 2.481 75 S HA -0.107 4.355 4.470 -0.013 0.000 0.231 75 S C 1.769 176.355 174.600 -0.023 0.000 0.996 75 S CA 0.602 58.791 58.200 -0.019 0.000 0.942 75 S CB -0.083 63.109 63.200 -0.014 0.000 0.768 75 S HN 0.178 nan 8.310 nan 0.000 0.520 76 K N 0.998 121.384 120.400 -0.024 0.000 2.404 76 K HA 0.341 4.654 4.320 -0.013 0.000 0.194 76 K C 0.618 177.203 176.600 -0.025 0.000 1.023 76 K CA 0.127 56.400 56.287 -0.024 0.000 1.094 76 K CB 0.024 32.513 32.500 -0.019 0.000 0.841 76 K HN 0.401 nan 8.250 nan 0.000 0.523 77 Q N -0.109 119.678 119.800 -0.021 0.000 2.368 77 Q HA 0.134 4.466 4.340 -0.013 0.000 0.237 77 Q C 0.789 176.760 176.000 -0.049 0.000 0.987 77 Q CA 0.183 55.978 55.803 -0.014 0.000 0.896 77 Q CB 1.193 29.943 28.738 0.019 0.000 1.241 77 Q HN -0.081 nan 8.270 nan 0.000 0.485 78 R N -0.248 120.190 120.500 -0.102 0.000 2.175 78 R HA 0.058 4.390 4.340 -0.013 0.000 0.202 78 R C 0.001 176.143 176.300 -0.264 0.000 1.018 78 R CA 0.718 56.680 56.100 -0.231 0.000 1.029 78 R CB 0.386 30.456 30.300 -0.383 0.000 0.959 78 R HN 0.599 nan 8.270 nan 0.000 0.480 79 H N 0.191 119.276 119.070 0.026 0.000 2.467 79 H HA 0.206 4.753 4.556 -0.014 0.000 0.331 79 H C -0.800 174.560 175.328 0.054 0.000 1.120 79 H CA -0.961 55.111 56.048 0.041 0.000 1.270 79 H CB 1.108 30.909 29.762 0.064 0.000 1.466 79 H HN -0.024 nan 8.280 nan 0.000 0.504 80 D N 1.341 121.848 120.400 0.178 0.000 2.458 80 D HA 0.174 4.806 4.640 -0.013 0.000 0.243 80 D C 1.354 177.793 176.300 0.232 0.000 1.146 80 D CA 1.564 55.659 54.000 0.159 0.000 0.877 80 D CB 0.978 41.861 40.800 0.138 0.000 1.176 80 D HN 0.918 nan 8.370 nan 0.000 0.461 81 G N 1.471 110.411 108.800 0.233 0.000 2.213 81 G HA2 -0.201 3.751 3.960 -0.013 0.000 0.236 81 G HA3 -0.201 3.751 3.960 -0.013 0.000 0.236 81 G C 0.527 175.581 174.900 0.257 0.000 0.991 81 G CA 0.142 45.362 45.100 0.201 0.000 0.629 81 G HN 0.866 nan 8.290 nan 0.000 0.517 82 A N 0.446 123.413 122.820 0.246 0.000 2.548 82 A HA 0.593 4.905 4.320 -0.013 0.000 0.247 82 A C 0.132 177.871 177.584 0.259 0.000 1.067 82 A CA 1.144 53.328 52.037 0.244 0.000 0.757 82 A CB -0.453 18.639 19.000 0.153 0.000 0.996 82 A HN 1.849 nan 8.150 nan 0.000 0.504 83 F N 0.926 120.904 119.950 0.046 0.000 2.692 83 F HA 0.827 5.343 4.527 -0.018 0.000 0.320 83 F C -1.110 174.725 175.800 0.059 0.000 1.123 83 F CA -1.514 56.495 58.000 0.016 0.000 0.961 83 F CB 1.310 40.290 39.000 -0.033 0.000 1.383 83 F HN 0.608 nan 8.300 nan 0.000 0.483 84 L N 0.391 121.512 121.223 -0.171 0.000 2.540 84 L HA 0.718 5.050 4.340 -0.013 0.000 0.256 84 L C -1.849 175.112 176.870 0.151 0.000 1.001 84 L CA -1.015 53.747 54.840 -0.131 0.000 0.843 84 L CB 1.943 43.825 42.059 -0.296 0.000 1.436 84 L HN 0.640 nan 8.230 nan 0.000 0.410 85 I N 1.930 122.667 120.570 0.277 0.000 2.404 85 I HA 0.621 4.784 4.170 -0.013 0.000 0.293 85 I C -0.249 175.930 176.117 0.103 0.000 0.992 85 I CA -0.289 61.171 61.300 0.266 0.000 1.149 85 I CB 1.703 39.961 38.000 0.429 0.000 1.315 85 I HN 0.910 nan 8.210 nan 0.000 0.446 86 R N 3.947 124.500 120.500 0.088 0.000 2.867 86 R HA 0.665 4.997 4.340 -0.013 0.000 0.268 86 R C -1.003 175.338 176.300 0.068 0.000 1.014 86 R CA -0.965 55.123 56.100 -0.020 0.000 0.946 86 R CB 1.886 32.184 30.300 -0.004 0.000 1.208 86 R HN 0.396 nan 8.270 nan 0.000 0.477 87 E N 1.127 121.318 120.200 -0.015 0.000 2.167 87 E HA 0.105 4.448 4.350 -0.013 0.000 0.284 87 E C -0.663 175.888 176.600 -0.082 0.000 1.016 87 E CA -0.477 55.881 56.400 -0.070 0.000 0.817 87 E CB 1.748 31.413 29.700 -0.058 0.000 1.080 87 E HN 0.455 nan 8.360 nan 0.000 0.397 88 S N 2.483 118.116 115.700 -0.112 0.000 2.549 88 S HA -0.038 4.424 4.470 -0.013 0.000 0.286 88 S C 0.814 175.362 174.600 -0.086 0.000 1.314 88 S CA 0.084 58.231 58.200 -0.089 0.000 1.062 88 S CB 0.493 63.639 63.200 -0.090 0.000 0.865 88 S HN 0.500 nan 8.310 nan 0.000 0.498 89 E N 2.089 122.246 120.200 -0.072 0.000 2.251 89 E HA -0.037 4.305 4.350 -0.013 0.000 0.194 89 E C 2.114 178.680 176.600 -0.057 0.000 0.964 89 E CA 0.804 57.168 56.400 -0.059 0.000 0.868 89 E CB -0.015 29.654 29.700 -0.052 0.000 0.828 89 E HN 0.835 nan 8.360 nan 0.000 0.481 90 S N 0.900 116.562 115.700 -0.064 0.000 2.402 90 S HA 0.027 4.489 4.470 -0.013 0.000 0.229 90 S C 1.146 175.714 174.600 -0.054 0.000 1.021 90 S CA 0.528 58.693 58.200 -0.058 0.000 0.974 90 S CB 0.167 63.328 63.200 -0.065 0.000 0.800 90 S HN 0.143 nan 8.310 nan 0.000 0.484 91 A N 2.337 125.120 122.820 -0.062 0.000 2.586 91 A HA 0.689 5.002 4.320 -0.013 0.000 0.320 91 A C -3.098 174.440 177.584 -0.077 0.000 1.281 91 A CA -1.777 50.224 52.037 -0.060 0.000 0.775 91 A CB 0.618 19.584 19.000 -0.056 0.000 1.122 91 A HN 0.207 nan 8.150 nan 0.000 0.470 92 P HA 0.290 nan 4.420 nan 0.000 0.263 92 P C 1.193 178.439 177.300 -0.091 0.000 1.195 92 P CA 2.068 65.123 63.100 -0.076 0.000 0.762 92 P CB 0.861 32.533 31.700 -0.048 0.000 0.799 93 G N 2.046 110.757 108.800 -0.149 0.000 2.213 93 G HA2 -0.173 3.779 3.960 -0.013 0.000 0.226 93 G HA3 -0.173 3.779 3.960 -0.013 0.000 0.226 93 G C -0.031 174.707 174.900 -0.271 0.000 0.992 93 G CA -0.343 44.656 45.100 -0.169 0.000 0.632 93 G HN 0.490 nan 8.290 nan 0.000 0.511 94 D N -0.072 120.175 120.400 -0.256 0.000 2.253 94 D HA 0.681 5.314 4.640 -0.013 0.000 0.249 94 D C -0.037 176.025 176.300 -0.398 0.000 1.049 94 D CA -0.076 53.801 54.000 -0.205 0.000 0.929 94 D CB 0.724 41.475 40.800 -0.082 0.000 1.176 94 D HN 0.089 nan 8.370 nan 0.000 0.437 95 F N 0.128 120.128 119.950 0.083 0.000 2.450 95 F HA 0.433 4.950 4.527 -0.015 0.000 0.332 95 F C 0.608 176.430 175.800 0.037 0.000 1.093 95 F CA -0.564 57.482 58.000 0.078 0.000 1.003 95 F CB 1.609 40.671 39.000 0.103 0.000 1.151 95 F HN -0.016 nan 8.300 nan 0.000 0.474 96 S N 2.962 118.788 115.700 0.211 0.000 2.502 96 S HA 0.544 5.006 4.470 -0.013 0.000 0.304 96 S C -1.327 173.380 174.600 0.179 0.000 1.097 96 S CA -0.549 57.738 58.200 0.146 0.000 1.045 96 S CB 1.646 64.896 63.200 0.083 0.000 1.019 96 S HN 0.482 nan 8.310 nan 0.000 0.481 97 L N 3.623 124.954 121.223 0.180 0.000 2.262 97 L HA 0.578 4.910 4.340 -0.013 0.000 0.288 97 L C -0.486 176.533 176.870 0.250 0.000 1.035 97 L CA 0.225 55.170 54.840 0.175 0.000 0.820 97 L CB 0.781 42.866 42.059 0.043 0.000 1.204 97 L HN 0.515 nan 8.230 nan 0.000 0.424 98 S N 3.986 119.816 115.700 0.217 0.000 2.462 98 S HA 0.775 5.238 4.470 -0.013 0.000 0.294 98 S C -0.821 173.850 174.600 0.118 0.000 1.144 98 S CA -0.507 57.782 58.200 0.149 0.000 1.088 98 S CB 1.678 64.983 63.200 0.175 0.000 1.009 98 S HN 0.576 nan 8.310 nan 0.000 0.484 99 V N 3.684 123.642 119.914 0.073 0.000 2.971 99 V HA 0.525 4.637 4.120 -0.013 0.000 0.309 99 V C -1.075 175.073 176.094 0.091 0.000 1.130 99 V CA -0.883 61.492 62.300 0.126 0.000 0.964 99 V CB 2.128 34.027 31.823 0.126 0.000 1.029 99 V HN 0.805 nan 8.190 nan 0.000 0.427 100 K N 4.609 125.077 120.400 0.114 0.000 2.201 100 K HA 0.487 4.799 4.320 -0.013 0.000 0.278 100 K C -1.849 174.870 176.600 0.199 0.000 1.027 100 K CA -0.370 55.980 56.287 0.104 0.000 0.909 100 K CB 1.080 33.622 32.500 0.069 0.000 1.062 100 K HN 0.626 nan 8.250 nan 0.000 0.465 101 F N 3.743 123.702 119.950 0.014 0.000 2.653 101 F HA 0.324 4.838 4.527 -0.021 0.000 0.327 101 F C 0.279 176.085 175.800 0.010 0.000 1.195 101 F CA 0.642 58.651 58.000 0.016 0.000 0.993 101 F CB 1.205 40.213 39.000 0.013 0.000 1.259 101 F HN 0.889 nan 8.300 nan 0.000 0.478 102 G N 5.089 113.487 108.800 -0.669 0.000 2.536 102 G HA2 -0.368 3.584 3.960 -0.013 0.000 0.280 102 G HA3 -0.368 3.584 3.960 -0.013 0.000 0.280 102 G C 0.479 175.265 174.900 -0.190 0.000 1.152 102 G CA 0.449 45.279 45.100 -0.450 0.000 0.970 102 G HN 0.625 nan 8.290 nan 0.000 0.549 103 N N 1.672 120.306 118.700 -0.110 0.000 2.254 103 N HA 0.178 4.910 4.740 -0.013 0.000 0.190 103 N C 0.161 175.656 175.510 -0.025 0.000 1.107 103 N CA 0.668 53.683 53.050 -0.058 0.000 0.869 103 N CB 0.265 38.724 38.487 -0.046 0.000 0.983 103 N HN 0.541 nan 8.380 nan 0.000 0.487 104 D N -0.071 120.326 120.400 -0.005 0.000 2.340 104 D HA 0.306 4.938 4.640 -0.013 0.000 0.251 104 D C -0.677 175.635 176.300 0.020 0.000 1.080 104 D CA -0.336 53.675 54.000 0.018 0.000 0.971 104 D CB 1.811 42.638 40.800 0.044 0.000 1.137 104 D HN -0.315 nan 8.370 nan 0.000 0.475 105 V N 2.756 122.659 119.914 -0.018 0.000 2.407 105 V HA 0.329 4.441 4.120 -0.013 0.000 0.291 105 V C -0.179 175.773 176.094 -0.237 0.000 1.018 105 V CA -0.680 61.562 62.300 -0.096 0.000 0.842 105 V CB 1.345 33.110 31.823 -0.096 0.000 0.996 105 V HN 0.474 nan 8.190 nan 0.000 0.426 106 Q N 3.401 123.061 119.800 -0.235 0.000 2.266 106 Q HA 0.576 4.908 4.340 -0.013 0.000 0.261 106 Q C -1.114 174.602 176.000 -0.473 0.000 0.985 106 Q CA -0.764 54.867 55.803 -0.286 0.000 0.873 106 Q CB 2.072 30.769 28.738 -0.068 0.000 1.306 106 Q HN 0.698 nan 8.270 nan 0.000 0.447 107 H N 1.478 120.458 119.070 -0.150 0.000 2.529 107 H HA 0.399 4.940 4.556 -0.026 0.000 0.348 107 H C -1.162 173.980 175.328 -0.310 0.000 1.079 107 H CA -0.349 55.647 56.048 -0.086 0.000 1.198 107 H CB 0.813 30.529 29.762 -0.075 0.000 1.521 107 H HN 0.450 nan 8.280 nan 0.000 0.514 108 F N 1.207 121.160 119.950 0.004 0.000 2.495 108 F HA 0.275 4.800 4.527 -0.003 0.000 0.327 108 F C 0.614 176.355 175.800 -0.099 0.000 1.103 108 F CA -0.890 57.046 58.000 -0.106 0.000 0.949 108 F CB 1.902 40.793 39.000 -0.182 0.000 1.142 108 F HN 0.258 nan 8.300 nan 0.000 0.457 109 K N 2.623 123.017 120.400 -0.011 0.000 2.227 109 K HA 0.512 4.824 4.320 -0.013 0.000 0.280 109 K C -1.123 175.431 176.600 -0.076 0.000 1.041 109 K CA -0.429 55.833 56.287 -0.041 0.000 0.905 109 K CB 0.904 33.345 32.500 -0.098 0.000 1.068 109 K HN 0.517 nan 8.250 nan 0.000 0.470 110 V N 6.927 126.843 119.914 0.003 0.000 2.415 110 V HA 0.102 4.214 4.120 -0.013 0.000 0.267 110 V C 0.346 176.434 176.094 -0.011 0.000 1.042 110 V CA -0.256 62.046 62.300 0.002 0.000 1.000 110 V CB -0.027 31.853 31.823 0.094 0.000 1.015 110 V HN 0.688 nan 8.190 nan 0.000 0.478 111 L N 5.311 126.377 121.223 -0.261 0.000 2.399 111 L HA 0.667 4.999 4.340 -0.013 0.000 0.265 111 L C 0.277 177.024 176.870 -0.205 0.000 1.089 111 L CA -0.576 53.981 54.840 -0.471 0.000 0.802 111 L CB 1.100 42.376 42.059 -1.305 0.000 1.180 111 L HN 0.536 nan 8.230 nan 0.000 0.454 112 R N 0.733 121.220 120.500 -0.022 0.000 2.532 112 R HA 0.255 4.587 4.340 -0.013 0.000 0.297 112 R C -1.212 175.270 176.300 0.304 0.000 0.984 112 R CA -0.618 55.571 56.100 0.148 0.000 0.884 112 R CB 1.336 31.642 30.300 0.010 0.000 1.182 112 R HN 0.735 nan 8.270 nan 0.000 0.442 113 D N 2.418 123.046 120.400 0.380 0.000 2.478 113 D HA 0.138 4.770 4.640 -0.013 0.000 0.269 113 D C 1.095 177.443 176.300 0.080 0.000 1.232 113 D CA -0.313 53.825 54.000 0.230 0.000 1.059 113 D CB 0.223 41.020 40.800 -0.005 0.000 1.104 113 D HN 0.511 nan 8.370 nan 0.000 0.566 114 G N -1.356 107.464 108.800 0.033 0.000 2.498 114 G HA2 -0.006 3.946 3.960 -0.013 0.000 0.219 114 G HA3 -0.006 3.946 3.960 -0.013 0.000 0.219 114 G C 1.152 176.047 174.900 -0.007 0.000 1.119 114 G CA 0.726 45.833 45.100 0.011 0.000 0.766 114 G HN 0.650 nan 8.290 nan 0.000 0.552 115 A N -0.439 122.369 122.820 -0.020 0.000 2.345 115 A HA 0.509 4.821 4.320 -0.013 0.000 0.225 115 A C 1.934 179.498 177.584 -0.034 0.000 1.243 115 A CA 1.072 53.091 52.037 -0.030 0.000 0.875 115 A CB -0.351 18.623 19.000 -0.044 0.000 0.929 115 A HN 1.449 nan 8.150 nan 0.000 0.502 116 G N -0.147 108.632 108.800 -0.035 0.000 2.155 116 G HA2 -0.270 3.682 3.960 -0.013 0.000 0.257 116 G HA3 -0.270 3.682 3.960 -0.013 0.000 0.257 116 G C 0.143 174.952 174.900 -0.151 0.000 0.983 116 G CA 0.600 45.651 45.100 -0.081 0.000 0.676 116 G HN 0.571 nan 8.290 nan 0.000 0.528 117 K N -0.205 120.155 120.400 -0.067 0.000 2.174 117 K HA 0.481 4.793 4.320 -0.013 0.000 0.275 117 K C -0.144 176.521 176.600 0.108 0.000 1.015 117 K CA -0.580 55.696 56.287 -0.019 0.000 0.933 117 K CB 0.959 33.460 32.500 0.001 0.000 1.025 117 K HN 0.253 nan 8.250 nan 0.000 0.463 118 Y N 2.181 122.647 120.300 0.277 0.000 2.304 118 Y HA 0.267 4.810 4.550 -0.013 0.000 0.327 118 Y C 0.275 176.493 175.900 0.531 0.000 1.209 118 Y CA -0.200 58.095 58.100 0.325 0.000 1.299 118 Y CB 0.554 39.150 38.460 0.227 0.000 1.249 118 Y HN 0.523 nan 8.280 nan 0.000 0.519 119 F N -0.956 119.215 119.950 0.368 0.000 2.741 119 F HA 0.495 5.017 4.527 -0.007 0.000 0.311 119 F C -1.424 174.469 175.800 0.154 0.000 1.149 119 F CA -1.128 57.056 58.000 0.306 0.000 0.930 119 F CB 0.801 39.891 39.000 0.150 0.000 1.312 119 F HN 0.273 nan 8.300 nan 0.000 0.450 120 L N -0.601 120.768 121.223 0.245 0.000 2.547 120 L HA 0.320 4.652 4.340 -0.013 0.000 0.218 120 L C 0.503 177.179 176.870 -0.323 0.000 1.048 120 L CA 0.447 55.142 54.840 -0.242 0.000 0.859 120 L CB 0.439 42.292 42.059 -0.344 0.000 1.128 120 L HN 0.832 nan 8.230 nan 0.000 0.483 121 W N -2.522 119.051 121.300 0.456 0.000 4.600 121 W HA 0.243 4.895 4.660 -0.013 0.000 0.182 121 W C 1.568 178.292 176.519 0.343 0.000 2.575 121 W CA 0.077 57.646 57.345 0.374 0.000 2.151 121 W CB 0.454 30.056 29.460 0.236 0.000 1.520 121 W HN -0.467 nan 8.180 nan 0.000 0.733 122 V N -0.470 119.709 119.914 0.441 0.000 3.103 122 V HA 0.147 4.259 4.120 -0.013 0.000 0.229 122 V C 0.372 176.439 176.094 -0.045 0.000 1.304 122 V CA -0.088 62.278 62.300 0.111 0.000 1.298 122 V CB 0.039 31.920 31.823 0.097 0.000 1.093 122 V HN -0.170 nan 8.190 nan 0.000 0.489 123 V N 3.440 123.347 119.914 -0.012 0.000 2.585 123 V HA 0.183 4.295 4.120 -0.013 0.000 0.296 123 V C 0.119 175.869 176.094 -0.574 0.000 1.035 123 V CA 0.086 62.189 62.300 -0.328 0.000 1.084 123 V CB 0.316 31.887 31.823 -0.420 0.000 0.953 123 V HN 0.314 nan 8.190 nan 0.000 0.483 124 K N 4.619 124.595 120.400 -0.706 0.000 2.164 124 K HA 0.665 4.977 4.320 -0.013 0.000 0.258 124 K C -0.964 175.134 176.600 -0.836 0.000 0.951 124 K CA -0.269 55.686 56.287 -0.552 0.000 0.844 124 K CB 1.810 34.127 32.500 -0.306 0.000 1.099 124 K HN 0.445 nan 8.250 nan 0.000 0.435 125 F N 0.326 120.311 119.950 0.058 0.000 2.577 125 F HA 0.351 4.870 4.527 -0.013 0.000 0.318 125 F C 1.376 177.253 175.800 0.128 0.000 1.065 125 F CA -0.913 57.125 58.000 0.063 0.000 0.929 125 F CB 1.275 40.318 39.000 0.073 0.000 1.237 125 F HN 0.353 nan 8.300 nan 0.000 0.468 126 N N 0.051 118.926 118.700 0.292 0.000 2.422 126 N HA 0.022 4.754 4.740 -0.013 0.000 0.181 126 N C -0.311 175.381 175.510 0.303 0.000 1.080 126 N CA 0.410 53.589 53.050 0.215 0.000 0.893 126 N CB 0.376 38.943 38.487 0.132 0.000 0.973 126 N HN 0.616 nan 8.380 nan 0.000 0.456 127 S N -1.640 114.284 115.700 0.373 0.000 2.596 127 S HA 0.405 4.867 4.470 -0.013 0.000 0.270 127 S C 0.751 175.401 174.600 0.083 0.000 1.155 127 S CA -0.771 57.617 58.200 0.313 0.000 0.827 127 S CB 1.054 64.355 63.200 0.168 0.000 1.130 127 S HN -0.082 nan 8.310 nan 0.000 0.467 128 L N 1.432 122.489 121.223 -0.276 0.000 2.093 128 L HA -0.067 4.265 4.340 -0.013 0.000 0.208 128 L C 2.697 179.391 176.870 -0.293 0.000 1.085 128 L CA 1.653 56.189 54.840 -0.505 0.000 0.755 128 L CB -0.651 41.084 42.059 -0.540 0.000 0.904 128 L HN 0.912 nan 8.230 nan 0.000 0.435 129 N N -0.046 118.619 118.700 -0.058 0.000 2.061 129 N HA -0.252 4.480 4.740 -0.013 0.000 0.193 129 N C 1.725 177.181 175.510 -0.091 0.000 1.030 129 N CA 1.518 54.581 53.050 0.023 0.000 0.856 129 N CB 0.110 38.668 38.487 0.117 0.000 1.023 129 N HN 0.366 nan 8.380 nan 0.000 0.424 130 E N 0.494 120.659 120.200 -0.059 0.000 2.106 130 E HA -0.154 4.188 4.350 -0.013 0.000 0.192 130 E C 2.103 178.473 176.600 -0.383 0.000 0.984 130 E CA 0.527 56.892 56.400 -0.059 0.000 0.806 130 E CB -0.041 29.736 29.700 0.129 0.000 0.750 130 E HN 0.399 nan 8.360 nan 0.000 0.458 131 L N 0.651 121.492 121.223 -0.637 0.000 1.994 131 L HA -0.197 4.135 4.340 -0.013 0.000 0.208 131 L C 2.292 178.795 176.870 -0.612 0.000 1.071 131 L CA 1.124 55.275 54.840 -1.148 0.000 0.745 131 L CB -0.166 41.484 42.059 -0.681 0.000 0.892 131 L HN -0.004 nan 8.230 nan 0.000 0.431 132 V N 0.322 119.907 119.914 -0.549 0.000 2.255 132 V HA -0.328 3.784 4.120 -0.013 0.000 0.247 132 V C 2.229 178.079 176.094 -0.406 0.000 1.051 132 V CA 2.218 64.151 62.300 -0.611 0.000 1.018 132 V CB -0.742 30.484 31.823 -0.994 0.000 0.641 132 V HN 0.529 nan 8.190 nan 0.000 0.445 133 D N -1.315 118.927 120.400 -0.263 0.000 2.144 133 D HA -0.201 4.431 4.640 -0.013 0.000 0.199 133 D C 1.906 178.149 176.300 -0.095 0.000 0.984 133 D CA 1.489 55.417 54.000 -0.120 0.000 0.834 133 D CB -0.335 40.450 40.800 -0.025 0.000 0.955 133 D HN 0.609 nan 8.370 nan 0.000 0.465 134 Y N 1.027 121.161 120.300 -0.278 0.000 2.224 134 Y HA -0.210 4.331 4.550 -0.015 0.000 0.289 134 Y C 1.997 177.697 175.900 -0.334 0.000 1.146 134 Y CA 1.607 59.544 58.100 -0.272 0.000 1.182 134 Y CB -0.115 38.153 38.460 -0.320 0.000 0.983 134 Y HN 0.146 nan 8.280 nan 0.000 0.524 135 H N 0.067 119.075 119.070 -0.103 0.000 2.543 135 H HA 0.121 4.671 4.556 -0.009 0.000 0.269 135 H C 1.694 176.916 175.328 -0.177 0.000 1.005 135 H CA 0.472 56.425 56.048 -0.159 0.000 1.146 135 H CB 0.125 29.742 29.762 -0.240 0.000 1.353 135 H HN 0.460 nan 8.280 nan 0.000 0.595 136 R N 0.283 120.718 120.500 -0.109 0.000 2.193 136 R HA -0.033 4.299 4.340 -0.013 0.000 0.213 136 R C 1.526 177.811 176.300 -0.025 0.000 1.055 136 R CA 1.230 57.292 56.100 -0.062 0.000 0.995 136 R CB 0.382 30.639 30.300 -0.072 0.000 0.893 136 R HN 0.191 nan 8.270 nan 0.000 0.459 137 S N -2.023 113.618 115.700 -0.098 0.000 2.733 137 S HA 0.167 4.629 4.470 -0.013 0.000 0.247 137 S C 0.136 174.671 174.600 -0.109 0.000 1.043 137 S CA -0.582 57.502 58.200 -0.193 0.000 1.066 137 S CB 1.103 64.156 63.200 -0.245 0.000 1.045 137 S HN -0.131 nan 8.310 nan 0.000 0.586 138 T N 2.074 116.628 114.554 -0.001 0.000 2.848 138 T HA 0.536 4.878 4.350 -0.013 0.000 0.285 138 T C -0.466 174.387 174.700 0.256 0.000 0.995 138 T CA -0.377 61.754 62.100 0.052 0.000 0.970 138 T CB 1.773 70.400 68.868 -0.402 0.000 0.976 138 T HN 0.217 nan 8.240 nan 0.000 0.441 139 S N 1.431 117.219 115.700 0.148 0.000 2.560 139 S HA 0.076 4.538 4.470 -0.013 0.000 0.284 139 S C 1.709 176.302 174.600 -0.013 0.000 1.327 139 S CA -0.420 57.623 58.200 -0.261 0.000 1.055 139 S CB 0.239 63.179 63.200 -0.433 0.000 0.868 139 S HN 0.637 nan 8.310 nan 0.000 0.506 140 V N 2.475 122.243 119.914 -0.243 0.000 3.129 140 V HA 0.235 4.348 4.120 -0.013 0.000 0.259 140 V C 0.918 177.000 176.094 -0.020 0.000 1.116 140 V CA 0.784 62.837 62.300 -0.411 0.000 1.127 140 V CB -0.572 30.624 31.823 -1.046 0.000 0.742 140 V HN 0.625 nan 8.190 nan 0.000 0.474 141 S N -0.289 115.399 115.700 -0.021 0.000 2.578 141 S HA 0.526 4.988 4.470 -0.013 0.000 0.301 141 S C 0.703 175.218 174.600 -0.141 0.000 1.091 141 S CA -0.776 57.509 58.200 0.143 0.000 1.032 141 S CB 1.863 65.090 63.200 0.044 0.000 1.064 141 S HN 0.426 nan 8.310 nan 0.000 0.508 142 R N 1.607 121.934 120.500 -0.288 0.000 2.280 142 R HA 0.090 4.422 4.340 -0.013 0.000 0.195 142 R C 1.095 177.257 176.300 -0.229 0.000 0.935 142 R CA 0.730 56.585 56.100 -0.409 0.000 1.033 142 R CB -0.065 29.835 30.300 -0.666 0.000 0.964 142 R HN 0.755 nan 8.270 nan 0.000 0.489 143 N N -0.039 118.563 118.700 -0.163 0.000 2.460 143 N HA -0.026 4.706 4.740 -0.013 0.000 0.193 143 N C -0.024 175.397 175.510 -0.148 0.000 1.080 143 N CA 0.284 53.261 53.050 -0.121 0.000 0.869 143 N CB 0.713 39.155 38.487 -0.075 0.000 1.201 143 N HN -0.036 nan 8.380 nan 0.000 0.457 144 Q N -0.150 119.510 119.800 -0.233 0.000 2.416 144 Q HA 0.398 4.730 4.340 -0.013 0.000 0.279 144 Q C -1.161 174.549 176.000 -0.483 0.000 1.101 144 Q CA -0.740 54.816 55.803 -0.413 0.000 0.830 144 Q CB 2.086 30.379 28.738 -0.742 0.000 1.402 144 Q HN 0.186 nan 8.270 nan 0.000 0.445 145 Q N 1.516 121.000 119.800 -0.528 0.000 2.503 145 Q HA 0.383 4.715 4.340 -0.013 0.000 0.227 145 Q C -0.955 174.563 176.000 -0.803 0.000 1.109 145 Q CA 0.094 55.558 55.803 -0.565 0.000 0.922 145 Q CB 0.371 29.029 28.738 -0.133 0.000 1.249 145 Q HN 0.378 nan 8.270 nan 0.000 0.530 146 I N 2.922 122.925 120.570 -0.944 0.000 2.390 146 I HA 0.338 4.500 4.170 -0.013 0.000 0.283 146 I C -0.834 174.835 176.117 -0.745 0.000 1.016 146 I CA -0.618 60.303 61.300 -0.633 0.000 1.151 146 I CB 0.527 38.279 38.000 -0.413 0.000 1.293 146 I HN 0.345 nan 8.210 nan 0.000 0.458 147 F N 5.825 125.759 119.950 -0.028 0.000 2.415 147 F HA 0.461 4.983 4.527 -0.009 0.000 0.348 147 F C 0.341 176.089 175.800 -0.085 0.000 1.119 147 F CA -0.855 57.103 58.000 -0.070 0.000 1.069 147 F CB 1.093 40.063 39.000 -0.049 0.000 1.124 147 F HN 0.169 nan 8.300 nan 0.000 0.472 148 L N 5.139 126.310 121.223 -0.087 0.000 2.455 148 L HA 0.357 4.689 4.340 -0.013 0.000 0.272 148 L C 0.114 176.972 176.870 -0.019 0.000 1.174 148 L CA -0.009 54.657 54.840 -0.290 0.000 0.869 148 L CB 0.287 41.775 42.059 -0.951 0.000 1.130 148 L HN 0.737 nan 8.230 nan 0.000 0.474 149 R N 1.029 121.684 120.500 0.259 0.000 2.651 149 R HA 0.437 4.770 4.340 -0.013 0.000 0.278 149 R C -1.411 175.166 176.300 0.463 0.000 1.010 149 R CA -1.038 55.249 56.100 0.311 0.000 0.896 149 R CB 1.593 31.998 30.300 0.175 0.000 1.211 149 R HN 0.345 nan 8.270 nan 0.000 0.456 150 D N 2.467 123.092 120.400 0.374 0.000 2.419 150 D HA 0.080 4.712 4.640 -0.013 0.000 0.236 150 D C 0.585 176.976 176.300 0.152 0.000 1.165 150 D CA 0.301 54.446 54.000 0.242 0.000 0.882 150 D CB 0.894 41.833 40.800 0.231 0.000 1.201 150 D HN 0.378 nan 8.370 nan 0.000 0.443 151 I N 1.028 121.647 120.570 0.080 0.000 2.779 151 I HA -0.072 4.090 4.170 -0.013 0.000 0.285 151 I C 0.920 177.103 176.117 0.110 0.000 1.134 151 I CA 0.120 61.472 61.300 0.087 0.000 1.398 151 I CB 0.479 38.522 38.000 0.072 0.000 1.404 151 I HN 0.153 nan 8.210 nan 0.000 0.587 152 E N 5.380 125.643 120.200 0.106 0.000 1.941 152 E HA 0.076 4.418 4.350 -0.013 0.000 0.275 152 E C -0.512 176.138 176.600 0.084 0.000 1.113 152 E CA -0.312 56.146 56.400 0.096 0.000 0.878 152 E CB 0.419 30.176 29.700 0.095 0.000 1.070 152 E HN 0.354 nan 8.360 nan 0.000 0.399 153 Q N 0.000 119.850 119.800 0.084 0.000 2.315 153 Q HA 0.000 4.332 4.340 -0.013 0.000 0.214 153 Q CA 0.000 55.852 55.803 0.081 0.000 1.022 153 Q CB 0.000 28.787 28.738 0.082 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481