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 2dvq_1_C DATA FIRST_RESID 76 DATA SEQUENCE TNQLQYLHKV VXKALWKHQF AWPFRQPVDA VKLGLPDYHK IIKQPXDXGT DATA SEQUENCE IKRRLENNYY WAASECXQDF NTXFTNCYIY NKPTDDIVLX AQTLEKIFLQ DATA SEQUENCE KVASXPQ 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 76 T HA 0.000 nan 4.350 nan 0.000 0.228 76 T C 0.000 174.729 174.700 0.048 0.000 1.109 76 T CA 0.000 62.112 62.100 0.020 0.000 1.349 76 T CB 0.000 68.888 68.868 0.033 0.000 0.612 77 N N 1.950 120.670 118.700 0.032 0.000 2.149 77 N HA -0.091 4.649 4.740 0.000 0.000 0.188 77 N C 1.858 177.417 175.510 0.082 0.000 1.019 77 N CA 1.941 55.019 53.050 0.047 0.000 0.857 77 N CB -0.137 38.359 38.487 0.016 0.000 0.997 77 N HN 0.668 nan 8.380 nan 0.000 0.426 78 Q N -0.233 119.602 119.800 0.059 0.000 2.020 78 Q HA -0.082 4.259 4.340 0.000 0.000 0.202 78 Q C 2.163 178.262 176.000 0.166 0.000 0.982 78 Q CA 1.100 56.954 55.803 0.086 0.000 0.838 78 Q CB -0.192 28.571 28.738 0.041 0.000 0.899 78 Q HN 0.396 nan 8.270 nan 0.000 0.423 79 L N 0.465 121.770 121.223 0.137 0.000 2.131 79 L HA -0.237 4.104 4.340 0.000 0.000 0.210 79 L C 2.440 179.437 176.870 0.212 0.000 1.092 79 L CA 1.182 56.125 54.840 0.171 0.000 0.759 79 L CB -0.241 41.913 42.059 0.160 0.000 0.903 79 L HN 0.313 nan 8.230 nan 0.000 0.435 80 Q N -1.485 118.425 119.800 0.183 0.000 2.123 80 Q HA -0.227 4.113 4.340 0.000 0.000 0.199 80 Q C 2.022 178.132 176.000 0.184 0.000 0.966 80 Q CA 1.510 57.417 55.803 0.172 0.000 0.845 80 Q CB -0.098 28.708 28.738 0.113 0.000 0.907 80 Q HN 0.488 nan 8.270 nan 0.000 0.439 81 Y N 0.964 121.309 120.300 0.076 0.000 2.163 81 Y HA -0.194 4.356 4.550 0.000 0.000 0.288 81 Y C 1.769 177.730 175.900 0.101 0.000 1.136 81 Y CA 1.203 59.341 58.100 0.063 0.000 1.147 81 Y CB -0.123 38.357 38.460 0.033 0.000 0.987 81 Y HN 0.000 nan 8.280 nan 0.000 0.509 82 L N -0.470 120.885 121.223 0.220 0.000 2.043 82 L HA -0.312 4.028 4.340 0.000 0.000 0.212 82 L C 2.572 179.564 176.870 0.204 0.000 1.075 82 L CA 1.841 56.793 54.840 0.185 0.000 0.752 82 L CB -0.814 41.400 42.059 0.258 0.000 0.891 82 L HN 0.357 nan 8.230 nan 0.000 0.432 83 H N 0.501 119.631 119.070 0.099 0.000 2.284 83 H HA -0.103 4.453 4.556 0.000 0.000 0.304 83 H C 2.133 177.475 175.328 0.024 0.000 1.069 83 H CA 1.667 57.764 56.048 0.081 0.000 1.327 83 H CB 0.169 29.980 29.762 0.082 0.000 1.387 83 H HN -0.032 nan 8.280 nan 0.000 0.498 84 K N -0.651 119.760 120.400 0.018 0.000 2.296 84 K HA 0.050 4.370 4.320 0.000 0.000 0.200 84 K C 2.030 178.572 176.600 -0.097 0.000 1.048 84 K CA 0.754 56.980 56.287 -0.102 0.000 0.966 84 K CB 0.331 32.770 32.500 -0.102 0.000 0.754 84 K HN 0.160 nan 8.250 nan 0.000 0.466 85 V N -1.066 118.727 119.914 -0.202 0.000 2.948 85 V HA 0.109 4.229 4.120 0.000 0.000 0.234 85 V C 0.900 176.863 176.094 -0.219 0.000 1.205 85 V CA -0.043 62.078 62.300 -0.299 0.000 1.234 85 V CB 0.356 31.781 31.823 -0.664 0.000 1.020 85 V HN -0.163 nan 8.190 nan 0.000 0.491 89 A N 1.801 124.713 122.820 0.154 0.000 1.898 89 A HA 0.069 4.389 4.320 0.000 0.000 0.216 89 A C 1.932 179.653 177.584 0.228 0.000 1.181 89 A CA 1.279 53.410 52.037 0.158 0.000 0.620 89 A CB -0.522 18.537 19.000 0.098 0.000 0.819 89 A HN 0.281 nan 8.150 nan 0.000 0.442 90 L N -1.967 119.409 121.223 0.255 0.000 2.109 90 L HA -0.156 4.184 4.340 0.000 0.000 0.207 90 L C 2.603 179.696 176.870 0.372 0.000 1.086 90 L CA 1.042 56.060 54.840 0.296 0.000 0.760 90 L CB -0.543 41.703 42.059 0.312 0.000 0.910 90 L HN 0.748 nan 8.230 nan 0.000 0.437 91 W N 2.838 124.262 121.300 0.205 0.000 2.338 91 W HA -0.242 4.418 4.660 0.001 0.000 0.304 91 W C 2.190 178.818 176.519 0.182 0.000 1.212 91 W CA 2.021 59.478 57.345 0.186 0.000 1.264 91 W CB 0.126 29.679 29.460 0.155 0.000 1.142 91 W HN 0.261 nan 8.180 nan 0.000 0.512 92 K N -0.731 119.816 120.400 0.243 0.000 2.400 92 K HA -0.075 4.245 4.320 0.000 0.000 0.194 92 K C 0.930 177.582 176.600 0.087 0.000 1.033 92 K CA 0.183 56.537 56.287 0.112 0.000 1.021 92 K CB -0.762 31.827 32.500 0.148 0.000 0.808 92 K HN -0.073 nan 8.250 nan 0.000 0.505 93 H N 3.208 122.312 119.070 0.055 0.000 2.897 93 H HA -0.052 4.504 4.556 0.000 0.000 0.347 93 H C 0.787 176.134 175.328 0.032 0.000 1.068 93 H CA 0.998 57.059 56.048 0.023 0.000 1.426 93 H CB 1.220 31.018 29.762 0.059 0.000 1.410 93 H HN 0.410 nan 8.280 nan 0.000 0.597 94 Q N 3.092 122.803 119.800 -0.148 0.000 2.291 94 Q HA -0.120 4.220 4.340 0.000 0.000 0.206 94 Q C 0.777 177.067 176.000 0.483 0.000 0.976 94 Q CA 1.379 57.220 55.803 0.064 0.000 0.875 94 Q CB -0.035 28.631 28.738 -0.120 0.000 0.927 94 Q HN 0.409 nan 8.270 nan 0.000 0.450 95 F N 0.610 120.870 119.950 0.517 0.000 2.789 95 F HA 0.375 4.902 4.527 0.000 0.000 0.300 95 F C 2.071 177.998 175.800 0.213 0.000 1.132 95 F CA -0.462 57.746 58.000 0.346 0.000 1.404 95 F CB -0.440 38.742 39.000 0.303 0.000 1.114 95 F HN 0.208 nan 8.300 nan 0.000 0.584 96 A N 0.828 123.901 122.820 0.421 0.000 2.119 96 A HA -0.117 4.203 4.320 0.000 0.000 0.217 96 A C 2.085 179.741 177.584 0.120 0.000 1.153 96 A CA 0.752 52.971 52.037 0.303 0.000 0.692 96 A CB -1.258 17.841 19.000 0.166 0.000 0.799 96 A HN 0.632 nan 8.150 nan 0.000 0.458 97 W N 0.855 122.183 121.300 0.048 0.000 2.342 97 W HA -0.108 4.552 4.660 0.000 0.000 0.297 97 W C -1.597 174.804 176.519 -0.196 0.000 1.213 97 W CA 1.534 58.821 57.345 -0.096 0.000 1.251 97 W CB -2.161 27.258 29.460 -0.068 0.000 1.136 97 W HN 0.294 nan 8.180 nan 0.000 0.526 98 P HA -0.073 nan 4.420 nan 0.000 0.230 98 P C 0.771 177.471 177.300 -1.001 0.000 1.158 98 P CA 1.251 63.607 63.100 -1.241 0.000 0.769 98 P CB -0.637 29.961 31.700 -1.837 0.000 0.807 99 F N -1.584 118.239 119.950 -0.212 0.000 2.706 99 F HA 0.316 4.844 4.527 0.000 0.000 0.308 99 F C 2.081 177.843 175.800 -0.063 0.000 1.095 99 F CA -0.226 57.693 58.000 -0.135 0.000 1.244 99 F CB -0.308 38.622 39.000 -0.117 0.000 1.063 99 F HN -0.270 nan 8.300 nan 0.000 0.582 100 R N 0.733 121.247 120.500 0.024 0.000 2.235 100 R HA 0.002 4.343 4.340 0.000 0.000 0.213 100 R C 0.389 176.792 176.300 0.173 0.000 1.059 100 R CA 0.704 56.821 56.100 0.029 0.000 0.997 100 R CB -0.048 30.047 30.300 -0.342 0.000 0.884 100 R HN 0.301 nan 8.270 nan 0.000 0.462 101 Q N -0.111 119.734 119.800 0.074 0.000 2.456 101 Q HA 0.423 4.764 4.340 0.000 0.000 0.284 101 Q C -3.067 172.933 176.000 -0.000 0.000 1.061 101 Q CA -2.956 52.882 55.803 0.058 0.000 0.799 101 Q CB 1.122 29.889 28.738 0.047 0.000 1.445 101 Q HN -0.260 nan 8.270 nan 0.000 0.411 102 P HA 0.030 nan 4.420 nan 0.000 0.266 102 P C -0.270 176.978 177.300 -0.088 0.000 1.195 102 P CA -0.231 62.850 63.100 -0.032 0.000 0.768 102 P CB 0.386 32.078 31.700 -0.012 0.000 0.838 103 V N 3.668 123.482 119.914 -0.167 0.000 2.509 103 V HA -0.073 4.047 4.120 0.000 0.000 0.297 103 V C 0.867 176.820 176.094 -0.235 0.000 1.014 103 V CA 0.816 62.910 62.300 -0.342 0.000 1.127 103 V CB -0.354 30.985 31.823 -0.806 0.000 0.925 103 V HN 0.554 nan 8.190 nan 0.000 0.480 104 D N 4.710 125.002 120.400 -0.181 0.000 2.456 104 D HA 0.414 5.054 4.640 0.000 0.000 0.219 104 D C 0.796 177.025 176.300 -0.118 0.000 1.126 104 D CA 0.019 53.964 54.000 -0.093 0.000 0.890 104 D CB 1.675 42.441 40.800 -0.056 0.000 1.025 104 D HN 0.569 nan 8.370 nan 0.000 0.511 105 A N 3.314 126.082 122.820 -0.087 0.000 2.066 105 A HA -0.061 4.260 4.320 0.000 0.000 0.218 105 A C 2.073 179.649 177.584 -0.013 0.000 1.157 105 A CA 0.761 52.742 52.037 -0.093 0.000 0.670 105 A CB 0.002 19.000 19.000 -0.003 0.000 0.804 105 A HN 0.479 nan 8.150 nan 0.000 0.453 106 V N 0.227 120.146 119.914 0.009 0.000 2.255 106 V HA -0.181 3.939 4.120 0.000 0.000 0.243 106 V C 2.473 178.565 176.094 -0.004 0.000 1.038 106 V CA 2.010 64.316 62.300 0.010 0.000 1.008 106 V CB -0.568 31.262 31.823 0.011 0.000 0.645 106 V HN 0.343 nan 8.190 nan 0.000 0.449 107 K N 0.183 120.574 120.400 -0.015 0.000 2.057 107 K HA -0.055 4.265 4.320 0.000 0.000 0.207 107 K C 1.756 178.345 176.600 -0.019 0.000 1.049 107 K CA 1.111 57.388 56.287 -0.016 0.000 0.931 107 K CB -0.831 31.657 32.500 -0.020 0.000 0.714 107 K HN 0.236 nan 8.250 nan 0.000 0.440 108 L N 0.129 121.330 121.223 -0.037 0.000 2.610 108 L HA 0.142 4.482 4.340 0.000 0.000 0.232 108 L C 0.731 177.594 176.870 -0.012 0.000 1.149 108 L CA 0.948 55.766 54.840 -0.036 0.000 0.872 108 L CB -1.104 40.903 42.059 -0.088 0.000 0.992 108 L HN 0.486 nan 8.230 nan 0.000 0.447 109 G N 0.314 109.113 108.800 -0.002 0.000 2.295 109 G HA2 -0.256 3.705 3.960 0.000 0.000 0.287 109 G HA3 -0.256 3.705 3.960 0.000 0.000 0.287 109 G C -0.007 174.919 174.900 0.044 0.000 1.055 109 G CA 0.031 45.143 45.100 0.020 0.000 0.922 109 G HN 0.138 nan 8.290 nan 0.000 0.503 110 L N 0.946 122.191 121.223 0.036 0.000 2.709 110 L HA 0.332 4.672 4.340 0.000 0.000 0.236 110 L C -0.406 176.523 176.870 0.098 0.000 1.266 110 L CA -2.229 52.663 54.840 0.087 0.000 0.987 110 L CB 0.844 42.904 42.059 0.001 0.000 1.306 110 L HN 0.006 nan 8.230 nan 0.000 0.467 111 P HA -0.208 nan 4.420 nan 0.000 0.217 111 P C 0.637 178.007 177.300 0.117 0.000 1.148 111 P CA 1.447 64.606 63.100 0.098 0.000 0.834 111 P CB 0.296 32.042 31.700 0.077 0.000 0.783 112 D N -2.115 118.373 120.400 0.147 0.000 2.340 112 D HA -0.142 4.498 4.640 0.000 0.000 0.220 112 D C 1.916 178.283 176.300 0.111 0.000 1.039 112 D CA -0.127 53.960 54.000 0.145 0.000 0.866 112 D CB -1.236 39.666 40.800 0.171 0.000 0.913 112 D HN 0.147 nan 8.370 nan 0.000 0.523 113 Y N 1.822 122.049 120.300 -0.122 0.000 2.053 113 Y HA -0.311 4.239 4.550 0.000 0.000 0.277 113 Y C 2.077 177.745 175.900 -0.387 0.000 1.159 113 Y CA 2.139 59.927 58.100 -0.519 0.000 1.125 113 Y CB -0.374 37.621 38.460 -0.774 0.000 0.969 113 Y HN 0.108 nan 8.280 nan 0.000 0.492 114 H N -0.332 118.700 119.070 -0.064 0.000 2.529 114 H HA -0.009 4.548 4.556 0.000 0.000 0.277 114 H C 2.002 177.276 175.328 -0.090 0.000 0.999 114 H CA 1.097 57.090 56.048 -0.093 0.000 1.256 114 H CB 0.097 29.874 29.762 0.025 0.000 1.402 114 H HN 0.401 nan 8.280 nan 0.000 0.566 115 K N 0.309 120.726 120.400 0.030 0.000 2.057 115 K HA -0.020 4.300 4.320 0.000 0.000 0.206 115 K C 2.086 178.670 176.600 -0.027 0.000 1.050 115 K CA 0.817 57.113 56.287 0.015 0.000 0.935 115 K CB 0.232 32.755 32.500 0.038 0.000 0.715 115 K HN 0.146 nan 8.250 nan 0.000 0.439 116 I N 0.430 120.957 120.570 -0.072 0.000 2.339 116 I HA -0.081 4.090 4.170 0.000 0.000 0.245 116 I C 0.335 176.362 176.117 -0.148 0.000 1.096 116 I CA 0.273 61.536 61.300 -0.062 0.000 1.408 116 I CB 0.272 38.304 38.000 0.054 0.000 1.092 116 I HN 0.000 nan 8.210 nan 0.000 0.423 117 I N 2.023 122.377 120.570 -0.360 0.000 2.312 117 I HA 0.089 4.260 4.170 0.000 0.000 0.291 117 I C 0.859 176.854 176.117 -0.203 0.000 1.031 117 I CA 0.138 61.208 61.300 -0.383 0.000 1.293 117 I CB 1.074 38.571 38.000 -0.839 0.000 1.403 117 I HN 0.088 nan 8.210 nan 0.000 0.484 118 K N 3.954 124.298 120.400 -0.093 0.000 2.284 118 K HA 0.120 4.440 4.320 0.000 0.000 0.198 118 K C 0.344 176.943 176.600 -0.002 0.000 1.048 118 K CA 0.711 56.981 56.287 -0.028 0.000 0.987 118 K CB 0.155 32.644 32.500 -0.018 0.000 0.800 118 K HN 0.501 nan 8.250 nan 0.000 0.486 119 Q N 0.687 120.481 119.800 -0.011 0.000 2.674 119 Q HA 0.261 4.601 4.340 0.000 0.000 0.249 119 Q C -2.483 173.525 176.000 0.014 0.000 1.011 119 Q CA -1.756 54.051 55.803 0.007 0.000 0.734 119 Q CB 1.803 30.543 28.738 0.003 0.000 1.201 119 Q HN -0.056 nan 8.270 nan 0.000 0.498 125 T N 2.155 116.659 114.554 -0.083 0.000 2.708 125 T HA -0.017 4.333 4.350 0.000 0.000 0.266 125 T C 2.386 176.962 174.700 -0.208 0.000 1.037 125 T CA 1.531 63.536 62.100 -0.159 0.000 1.146 125 T CB -0.237 68.539 68.868 -0.154 0.000 0.865 125 T HN 0.271 nan 8.240 nan 0.000 0.435 126 I N 0.834 121.281 120.570 -0.205 0.000 2.208 126 I HA -0.204 3.966 4.170 0.000 0.000 0.245 126 I C 2.637 178.657 176.117 -0.161 0.000 1.097 126 I CA 1.387 62.574 61.300 -0.188 0.000 1.363 126 I CB -0.394 37.320 38.000 -0.476 0.000 1.051 126 I HN 0.214 nan 8.210 nan 0.000 0.413 127 K N 1.219 121.482 120.400 -0.228 0.000 2.026 127 K HA -0.221 4.099 4.320 0.000 0.000 0.208 127 K C 2.420 178.837 176.600 -0.305 0.000 1.048 127 K CA 1.414 57.517 56.287 -0.308 0.000 0.929 127 K CB -0.101 32.106 32.500 -0.488 0.000 0.713 127 K HN 0.117 nan 8.250 nan 0.000 0.439 128 R N 0.507 120.854 120.500 -0.255 0.000 2.115 128 R HA -0.087 4.254 4.340 0.000 0.000 0.230 128 R C 2.219 178.392 176.300 -0.212 0.000 1.111 128 R CA 1.271 57.245 56.100 -0.212 0.000 0.976 128 R CB 0.023 30.215 30.300 -0.181 0.000 0.870 128 R HN 0.168 nan 8.270 nan 0.000 0.445 129 R N 0.094 120.436 120.500 -0.263 0.000 2.081 129 R HA -0.093 4.247 4.340 0.000 0.000 0.235 129 R C 2.374 178.579 176.300 -0.159 0.000 1.131 129 R CA 1.487 57.390 56.100 -0.327 0.000 0.960 129 R CB -0.328 29.572 30.300 -0.667 0.000 0.856 129 R HN 0.223 nan 8.270 nan 0.000 0.436 130 L N 0.569 121.735 121.223 -0.095 0.000 2.046 130 L HA -0.178 4.163 4.340 0.000 0.000 0.208 130 L C 2.158 178.915 176.870 -0.189 0.000 1.077 130 L CA 1.465 56.244 54.840 -0.102 0.000 0.747 130 L CB -0.389 41.473 42.059 -0.329 0.000 0.896 130 L HN 0.210 nan 8.230 nan 0.000 0.432 131 E N -0.051 119.986 120.200 -0.272 0.000 2.153 131 E HA -0.166 4.184 4.350 0.000 0.000 0.194 131 E C 1.157 177.757 176.600 -0.000 0.000 0.988 131 E CA 0.889 57.246 56.400 -0.071 0.000 0.811 131 E CB -0.041 29.615 29.700 -0.073 0.000 0.746 131 E HN 0.450 nan 8.360 nan 0.000 0.466 132 N N 0.734 119.418 118.700 -0.027 0.000 2.214 132 N HA 0.033 4.773 4.740 0.000 0.000 0.214 132 N C -0.580 174.952 175.510 0.036 0.000 1.132 132 N CA 0.039 53.091 53.050 0.003 0.000 0.856 132 N CB 0.578 39.054 38.487 -0.018 0.000 1.020 132 N HN 0.097 nan 8.380 nan 0.000 0.509 133 N N 0.481 119.213 118.700 0.055 0.000 2.708 133 N HA -0.269 4.471 4.740 0.000 0.000 0.249 133 N C 0.598 176.154 175.510 0.077 0.000 1.097 133 N CA 0.451 53.550 53.050 0.080 0.000 0.710 133 N CB -1.834 36.692 38.487 0.066 0.000 1.032 133 N HN 0.531 nan 8.380 nan 0.000 0.551 134 Y N 0.458 120.685 120.300 -0.122 0.000 2.165 134 Y HA -0.156 4.394 4.550 0.000 0.000 0.286 134 Y C 0.526 176.358 175.900 -0.112 0.000 1.155 134 Y CA 1.426 59.409 58.100 -0.195 0.000 1.164 134 Y CB -0.029 38.182 38.460 -0.415 0.000 0.978 134 Y HN 0.183 nan 8.280 nan 0.000 0.513 135 Y N 0.278 120.662 120.300 0.141 0.000 2.465 135 Y HA -0.109 4.441 4.550 0.000 0.000 0.331 135 Y C 1.305 177.269 175.900 0.107 0.000 1.102 135 Y CA -0.415 57.744 58.100 0.099 0.000 1.358 135 Y CB 0.052 38.621 38.460 0.181 0.000 1.213 135 Y HN 0.326 nan 8.280 nan 0.000 0.525 136 W N 2.555 123.876 121.300 0.035 0.000 2.363 136 W HA 0.098 4.759 4.660 0.000 0.000 0.296 136 W C -0.081 176.475 176.519 0.061 0.000 1.212 136 W CA 1.456 58.807 57.345 0.010 0.000 1.260 136 W CB 0.323 29.768 29.460 -0.025 0.000 1.131 136 W HN 0.556 nan 8.180 nan 0.000 0.530 137 A N -1.974 120.998 122.820 0.253 0.000 2.606 137 A HA 0.544 4.864 4.320 0.000 0.000 0.293 137 A C 0.338 177.986 177.584 0.107 0.000 1.082 137 A CA 0.079 52.189 52.037 0.123 0.000 0.685 137 A CB 0.564 19.639 19.000 0.126 0.000 1.284 137 A HN 0.135 nan 8.150 nan 0.000 0.408 138 A N 0.832 123.691 122.820 0.065 0.000 1.917 138 A HA -0.113 4.207 4.320 0.000 0.000 0.219 138 A C 2.452 180.059 177.584 0.039 0.000 1.182 138 A CA 3.128 55.194 52.037 0.047 0.000 0.633 138 A CB -1.218 17.817 19.000 0.059 0.000 0.819 138 A HN 2.163 nan 8.150 nan 0.000 0.448 139 S N -0.500 115.239 115.700 0.065 0.000 2.402 139 S HA -0.257 4.214 4.470 0.000 0.000 0.233 139 S C 1.759 176.407 174.600 0.081 0.000 1.030 139 S CA 1.754 60.003 58.200 0.082 0.000 1.003 139 S CB -0.433 62.819 63.200 0.086 0.000 0.813 139 S HN 0.675 nan 8.310 nan 0.000 0.477 140 E N 0.143 120.386 120.200 0.073 0.000 2.072 140 E HA -0.007 4.343 4.350 0.000 0.000 0.190 140 E C 1.463 178.008 176.600 -0.090 0.000 0.982 140 E CA 0.762 57.222 56.400 0.101 0.000 0.803 140 E CB -0.007 29.863 29.700 0.283 0.000 0.755 140 E HN 0.673 nan 8.360 nan 0.000 0.453 144 D N -0.099 120.309 120.400 0.012 0.000 2.117 144 D HA -0.026 4.614 4.640 0.000 0.000 0.198 144 D C 1.348 177.505 176.300 -0.238 0.000 0.982 144 D CA 0.949 54.898 54.000 -0.085 0.000 0.828 144 D CB -0.079 40.678 40.800 -0.072 0.000 0.967 144 D HN 0.169 nan 8.370 nan 0.000 0.464 145 F N 1.278 121.029 119.950 -0.331 0.000 2.091 145 F HA -0.208 4.320 4.527 0.000 0.000 0.299 145 F C 2.248 177.661 175.800 -0.645 0.000 1.103 145 F CA 1.338 58.924 58.000 -0.691 0.000 1.228 145 F CB -0.718 37.637 39.000 -1.076 0.000 0.984 145 F HN -0.028 nan 8.300 nan 0.000 0.477 146 N N -0.624 118.043 118.700 -0.056 0.000 2.120 146 N HA -0.128 4.612 4.740 0.000 0.000 0.188 146 N C 0.817 176.350 175.510 0.038 0.000 1.024 146 N CA 1.365 54.486 53.050 0.117 0.000 0.852 146 N CB -0.377 38.224 38.487 0.190 0.000 1.003 146 N HN 0.078 nan 8.380 nan 0.000 0.424 150 T N 1.694 116.217 114.554 -0.052 0.000 2.684 150 T HA -0.162 4.189 4.350 0.000 0.000 0.267 150 T C 1.608 176.321 174.700 0.021 0.000 1.036 150 T CA 2.086 64.228 62.100 0.070 0.000 1.148 150 T CB -0.379 68.567 68.868 0.129 0.000 0.863 150 T HN 0.115 nan 8.240 nan 0.000 0.436 151 N N 0.725 119.420 118.700 -0.008 0.000 2.061 151 N HA -0.132 4.608 4.740 0.000 0.000 0.193 151 N C 2.179 177.744 175.510 0.092 0.000 1.030 151 N CA 1.244 54.310 53.050 0.027 0.000 0.856 151 N CB -1.166 37.340 38.487 0.031 0.000 1.023 151 N HN 0.454 nan 8.380 nan 0.000 0.424 152 C N 0.657 119.978 119.300 0.035 0.000 2.413 152 C HA -0.153 4.307 4.460 0.000 0.000 0.277 152 C C 2.451 177.501 174.990 0.100 0.000 1.228 152 C CA 0.562 59.629 59.018 0.082 0.000 1.731 152 C CB -1.437 26.337 27.740 0.056 0.000 2.042 152 C HN 0.415 nan 8.230 nan 0.000 0.468 153 Y N 1.305 121.691 120.300 0.144 0.000 2.165 153 Y HA -0.088 4.462 4.550 0.000 0.000 0.286 153 Y C 2.401 178.343 175.900 0.071 0.000 1.155 153 Y CA 1.701 59.854 58.100 0.088 0.000 1.164 153 Y CB -1.032 37.467 38.460 0.065 0.000 0.978 153 Y HN 0.326 nan 8.280 nan 0.000 0.513 154 I N -1.842 118.865 120.570 0.229 0.000 2.202 154 I HA -0.312 3.858 4.170 0.000 0.000 0.242 154 I C 2.260 178.446 176.117 0.116 0.000 1.091 154 I CA 1.561 62.947 61.300 0.144 0.000 1.368 154 I CB -0.405 37.660 38.000 0.109 0.000 1.058 154 I HN 0.156 nan 8.210 nan 0.000 0.410 155 Y N 1.717 122.044 120.300 0.044 0.000 2.206 155 Y HA 0.030 4.580 4.550 0.000 0.000 0.292 155 Y C 1.354 177.293 175.900 0.065 0.000 1.123 155 Y CA 0.749 58.871 58.100 0.036 0.000 1.142 155 Y CB -0.144 38.353 38.460 0.062 0.000 1.006 155 Y HN 0.094 nan 8.280 nan 0.000 0.518 156 N N 1.583 120.305 118.700 0.036 0.000 2.444 156 N HA 0.029 4.769 4.740 0.000 0.000 0.255 156 N C -0.593 174.875 175.510 -0.070 0.000 1.255 156 N CA -0.242 52.788 53.050 -0.033 0.000 0.933 156 N CB 0.615 39.164 38.487 0.103 0.000 1.143 156 N HN 0.021 nan 8.380 nan 0.000 0.453 157 K N 1.467 121.823 120.400 -0.074 0.000 2.326 157 K HA 0.107 4.427 4.320 0.000 0.000 0.275 157 K C -1.522 175.075 176.600 -0.005 0.000 1.018 157 K CA -1.342 54.916 56.287 -0.049 0.000 0.962 157 K CB 0.427 32.898 32.500 -0.048 0.000 0.953 157 K HN 0.275 nan 8.250 nan 0.000 0.475 158 P HA -0.178 nan 4.420 nan 0.000 0.218 158 P C 0.401 177.706 177.300 0.007 0.000 1.146 158 P CA 1.331 64.436 63.100 0.008 0.000 0.813 158 P CB 0.166 31.861 31.700 -0.007 0.000 0.778 159 T N -5.569 108.985 114.554 0.001 0.000 3.081 159 T HA 0.017 4.367 4.350 0.000 0.000 0.255 159 T C 0.760 175.462 174.700 0.004 0.000 1.113 159 T CA -0.192 61.908 62.100 0.001 0.000 1.082 159 T CB -0.638 68.229 68.868 -0.002 0.000 0.939 159 T HN -0.013 nan 8.240 nan 0.000 0.506 160 D N 2.232 122.636 120.400 0.007 0.000 2.488 160 D HA -0.025 4.615 4.640 0.000 0.000 0.238 160 D C 0.690 176.991 176.300 0.001 0.000 1.138 160 D CA 0.065 54.070 54.000 0.009 0.000 0.873 160 D CB 0.630 41.438 40.800 0.014 0.000 1.183 160 D HN 0.072 nan 8.370 nan 0.000 0.458 161 D N 3.166 123.561 120.400 -0.007 0.000 2.218 161 D HA -0.144 4.496 4.640 0.000 0.000 0.204 161 D C 1.862 178.110 176.300 -0.087 0.000 0.976 161 D CA 0.340 54.316 54.000 -0.040 0.000 0.853 161 D CB 0.160 40.950 40.800 -0.017 0.000 0.939 161 D HN 0.556 nan 8.370 nan 0.000 0.481 162 I N 0.622 121.150 120.570 -0.071 0.000 2.264 162 I HA -0.272 3.898 4.170 0.000 0.000 0.248 162 I C 2.106 178.246 176.117 0.038 0.000 1.111 162 I CA 0.882 62.128 61.300 -0.090 0.000 1.382 162 I CB 0.125 38.041 38.000 -0.142 0.000 1.060 162 I HN -0.178 nan 8.210 nan 0.000 0.418 163 V N 1.129 121.084 119.914 0.067 0.000 2.287 163 V HA -0.236 3.885 4.120 0.000 0.000 0.248 163 V C 1.644 177.809 176.094 0.119 0.000 1.053 163 V CA 1.089 63.485 62.300 0.160 0.000 1.027 163 V CB -0.740 31.173 31.823 0.151 0.000 0.646 163 V HN 0.244 nan 8.190 nan 0.000 0.447 167 Q N 0.374 120.196 119.800 0.036 0.000 2.061 167 Q HA -0.143 4.198 4.340 0.000 0.000 0.204 167 Q C 1.936 177.881 176.000 -0.093 0.000 0.984 167 Q CA 2.403 58.193 55.803 -0.023 0.000 0.846 167 Q CB -0.331 28.400 28.738 -0.012 0.000 0.902 167 Q HN 0.705 nan 8.270 nan 0.000 0.421 168 T N 1.511 116.049 114.554 -0.026 0.000 2.684 168 T HA -0.153 4.197 4.350 0.000 0.000 0.267 168 T C 1.879 176.531 174.700 -0.079 0.000 1.036 168 T CA 1.137 63.258 62.100 0.035 0.000 1.148 168 T CB -0.268 68.768 68.868 0.281 0.000 0.863 168 T HN 0.174 nan 8.240 nan 0.000 0.436 169 L N 0.473 121.606 121.223 -0.151 0.000 2.056 169 L HA -0.058 4.282 4.340 0.000 0.000 0.207 169 L C 2.768 179.442 176.870 -0.327 0.000 1.078 169 L CA 1.375 56.090 54.840 -0.208 0.000 0.749 169 L CB -0.487 41.532 42.059 -0.067 0.000 0.901 169 L HN 0.312 nan 8.230 nan 0.000 0.433 170 E N 0.490 120.247 120.200 -0.738 0.000 2.106 170 E HA -0.217 4.134 4.350 0.000 0.000 0.192 170 E C 2.133 178.620 176.600 -0.188 0.000 0.984 170 E CA 1.018 56.946 56.400 -0.787 0.000 0.806 170 E CB 0.199 29.307 29.700 -0.987 0.000 0.750 170 E HN 0.365 nan 8.360 nan 0.000 0.458 171 K N 0.121 120.429 120.400 -0.154 0.000 2.057 171 K HA -0.113 4.207 4.320 0.000 0.000 0.206 171 K C 2.165 178.739 176.600 -0.044 0.000 1.050 171 K CA 1.268 57.513 56.287 -0.071 0.000 0.935 171 K CB -0.095 32.373 32.500 -0.053 0.000 0.715 171 K HN 0.207 nan 8.250 nan 0.000 0.439 172 I N 0.573 121.121 120.570 -0.038 0.000 2.179 172 I HA -0.289 3.882 4.170 0.000 0.000 0.242 172 I C 2.260 178.377 176.117 -0.000 0.000 1.088 172 I CA 1.067 62.359 61.300 -0.012 0.000 1.357 172 I CB -0.329 37.667 38.000 -0.007 0.000 1.051 172 I HN 0.065 nan 8.210 nan 0.000 0.409 173 F N 1.901 121.768 119.950 -0.137 0.000 2.043 173 F HA -0.284 4.243 4.527 0.000 0.000 0.297 173 F C 2.194 177.928 175.800 -0.111 0.000 1.118 173 F CA 1.871 59.768 58.000 -0.171 0.000 1.202 173 F CB -0.575 38.325 39.000 -0.167 0.000 0.965 173 F HN -0.112 nan 8.300 nan 0.000 0.482 174 L N -0.251 120.792 121.223 -0.299 0.000 2.046 174 L HA -0.240 4.101 4.340 0.000 0.000 0.208 174 L C 2.597 179.333 176.870 -0.223 0.000 1.077 174 L CA 1.656 56.291 54.840 -0.342 0.000 0.747 174 L CB -0.962 41.014 42.059 -0.139 0.000 0.896 174 L HN 0.244 nan 8.230 nan 0.000 0.432 175 Q N 0.328 120.052 119.800 -0.126 0.000 2.062 175 Q HA -0.242 4.098 4.340 0.000 0.000 0.209 175 Q C 2.213 178.173 176.000 -0.066 0.000 0.996 175 Q CA 1.830 57.588 55.803 -0.075 0.000 0.859 175 Q CB 0.051 28.766 28.738 -0.037 0.000 0.920 175 Q HN 0.157 nan 8.270 nan 0.000 0.415 176 K N -0.643 119.712 120.400 -0.074 0.000 2.057 176 K HA -0.046 4.274 4.320 0.000 0.000 0.206 176 K C 2.129 178.754 176.600 0.042 0.000 1.050 176 K CA 1.093 57.387 56.287 0.012 0.000 0.935 176 K CB -0.870 31.613 32.500 -0.029 0.000 0.715 176 K HN 0.151 nan 8.250 nan 0.000 0.439 177 V N 1.864 121.669 119.914 -0.182 0.000 2.392 177 V HA -0.250 3.870 4.120 0.000 0.000 0.249 177 V C 2.354 178.366 176.094 -0.137 0.000 1.059 177 V CA 1.948 64.125 62.300 -0.205 0.000 1.051 177 V CB -0.822 30.708 31.823 -0.489 0.000 0.658 177 V HN 0.298 nan 8.190 nan 0.000 0.455 178 A N -1.027 121.717 122.820 -0.127 0.000 2.070 178 A HA -0.054 4.266 4.320 0.000 0.000 0.220 178 A C 1.635 179.163 177.584 -0.094 0.000 1.159 178 A CA 1.353 53.331 52.037 -0.099 0.000 0.656 178 A CB -0.203 18.750 19.000 -0.079 0.000 0.800 178 A HN 0.538 nan 8.150 nan 0.000 0.453 182 Q N 0.000 119.727 119.800 -0.121 0.000 2.315 182 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 182 Q CA 0.000 55.757 55.803 -0.076 0.000 1.022 182 Q CB 0.000 28.694 28.738 -0.073 0.000 1.108 182 Q HN 0.000 nan 8.270 nan 0.000 0.481