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 1a6y_1_B DATA FIRST_RESID 96 DATA SEQUENCE GMVLLCKVCG DVASGFHYGV LACEGCKGFF RRSIQQNQYK RCLKNENCSI DATA SEQUENCE VRINRNRCQQ CRFKKCLSVG MSRDAVRFGR IPK 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 96 G HA2 0.000 nan 3.960 nan 0.000 0.244 96 G HA3 0.000 4.108 3.960 0.246 0.000 0.244 96 G C 0.000 174.898 174.900 -0.004 0.000 0.946 96 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 97 M N -0.029 119.570 119.600 -0.002 0.000 2.088 97 M HA 0.235 4.862 4.480 0.246 0.000 0.256 97 M C 1.111 177.415 176.300 0.007 0.000 1.071 97 M CA 2.658 57.959 55.300 0.002 0.000 1.097 97 M CB -0.956 31.645 32.600 0.002 0.000 1.315 97 M HN 1.138 nan 8.290 nan 0.000 0.406 98 V N 2.115 122.034 119.914 0.008 0.000 2.488 98 V HA 0.549 4.817 4.120 0.246 0.000 0.293 98 V C -0.875 175.228 176.094 0.016 0.000 1.027 98 V CA -1.030 61.278 62.300 0.014 0.000 0.862 98 V CB 1.305 33.136 31.823 0.013 0.000 1.008 98 V HN 0.535 nan 8.190 nan 0.000 0.428 99 L N 5.556 126.793 121.223 0.023 0.000 2.317 99 L HA 0.628 5.115 4.340 0.246 0.000 0.281 99 L C -0.247 176.644 176.870 0.035 0.000 1.024 99 L CA -0.334 54.523 54.840 0.029 0.000 0.810 99 L CB 1.943 44.024 42.059 0.036 0.000 1.240 99 L HN 0.492 nan 8.230 nan 0.000 0.427 100 L N 2.065 123.307 121.223 0.032 0.000 2.343 100 L HA 0.363 4.851 4.340 0.246 0.000 0.275 100 L C 0.438 177.332 176.870 0.039 0.000 1.056 100 L CA -0.607 54.253 54.840 0.032 0.000 0.804 100 L CB 1.864 43.937 42.059 0.023 0.000 1.203 100 L HN 0.631 nan 8.230 nan 0.000 0.440 101 C N 2.811 122.136 119.300 0.041 0.000 2.517 101 C HA -0.066 4.541 4.460 0.246 0.000 0.403 101 C C 1.881 176.892 174.990 0.034 0.000 1.467 101 C CA -0.082 58.963 59.018 0.045 0.000 1.542 101 C CB -0.627 27.138 27.740 0.042 0.000 2.482 101 C HN 0.944 nan 8.230 nan 0.000 0.610 102 K N 3.670 124.090 120.400 0.033 0.000 2.442 102 K HA -0.029 4.439 4.320 0.246 0.000 0.198 102 K C 1.477 178.090 176.600 0.023 0.000 1.042 102 K CA 1.130 57.432 56.287 0.025 0.000 0.958 102 K CB 0.188 32.700 32.500 0.021 0.000 0.766 102 K HN 0.787 nan 8.250 nan 0.000 0.474 103 V N 0.001 119.933 119.914 0.030 0.000 2.599 103 V HA -0.139 4.129 4.120 0.246 0.000 0.245 103 V C 1.751 177.857 176.094 0.019 0.000 1.046 103 V CA 1.388 63.710 62.300 0.036 0.000 1.065 103 V CB 0.474 32.336 31.823 0.066 0.000 0.703 103 V HN 0.691 nan 8.190 nan 0.000 0.464 104 C N -1.621 117.687 119.300 0.013 0.000 3.772 104 C HA 0.670 5.278 4.460 0.246 0.000 0.293 104 C C 1.734 176.724 174.990 0.001 0.000 1.659 104 C CA -0.150 58.867 59.018 -0.002 0.000 1.810 104 C CB 0.060 27.790 27.740 -0.016 0.000 3.059 104 C HN 0.828 nan 8.230 nan 0.000 0.617 105 G N 1.531 110.337 108.800 0.009 0.000 2.189 105 G HA2 -0.251 3.857 3.960 0.246 0.000 0.267 105 G HA3 -0.251 3.857 3.960 0.246 0.000 0.267 105 G C -0.112 174.794 174.900 0.010 0.000 0.975 105 G CA 0.881 45.987 45.100 0.009 0.000 0.644 105 G HN 0.739 nan 8.290 nan 0.000 0.537 106 D N 0.017 120.424 120.400 0.011 0.000 2.393 106 D HA 0.408 5.196 4.640 0.246 0.000 0.246 106 D C 1.447 177.760 176.300 0.022 0.000 1.275 106 D CA 0.352 54.359 54.000 0.012 0.000 0.979 106 D CB 1.018 41.824 40.800 0.010 0.000 1.101 106 D HN 0.889 nan 8.370 nan 0.000 0.505 107 V N -0.882 119.045 119.914 0.023 0.000 2.715 107 V HA 0.604 4.872 4.120 0.246 0.000 0.299 107 V C 0.084 176.204 176.094 0.044 0.000 1.054 107 V CA -0.683 61.635 62.300 0.030 0.000 1.077 107 V CB 0.439 32.278 31.823 0.027 0.000 0.972 107 V HN 0.575 nan 8.190 nan 0.000 0.484 108 A N 4.007 126.859 122.820 0.054 0.000 2.331 108 A HA 0.597 5.065 4.320 0.246 0.000 0.283 108 A C 1.096 178.737 177.584 0.095 0.000 1.142 108 A CA 0.080 52.166 52.037 0.082 0.000 0.812 108 A CB 0.966 20.017 19.000 0.085 0.000 1.074 108 A HN 1.875 nan 8.150 nan 0.000 0.497 109 S N 1.490 117.276 115.700 0.145 0.000 2.605 109 S HA 0.502 5.120 4.470 0.246 0.000 0.217 109 S C 0.790 175.507 174.600 0.194 0.000 0.958 109 S CA 0.580 58.876 58.200 0.160 0.000 0.919 109 S CB -0.519 62.781 63.200 0.167 0.000 0.780 109 S HN 2.181 nan 8.310 nan 0.000 0.507 110 G N 0.623 109.500 108.800 0.128 0.000 2.404 110 G HA2 0.327 4.435 3.960 0.246 0.000 0.253 110 G HA3 0.327 4.435 3.960 0.246 0.000 0.253 110 G C -1.929 172.897 174.900 -0.123 0.000 1.253 110 G CA -0.670 44.378 45.100 -0.087 0.000 0.917 110 G HN 0.369 nan 8.290 nan 0.000 0.480 111 F N 2.777 122.408 119.950 -0.532 0.000 2.552 111 F HA 0.614 5.295 4.527 0.257 0.000 0.369 111 F C -0.325 175.153 175.800 -0.536 0.000 1.112 111 F CA -0.817 56.968 58.000 -0.358 0.000 1.129 111 F CB 0.494 39.347 39.000 -0.245 0.000 1.360 111 F HN 0.427 nan 8.300 nan 0.000 0.473 112 H N 4.588 123.430 119.070 -0.380 0.000 2.472 112 H HA 0.214 4.910 4.556 0.234 0.000 0.338 112 H C -0.095 174.917 175.328 -0.526 0.000 1.133 112 H CA -0.414 55.361 56.048 -0.455 0.000 1.216 112 H CB 0.987 30.602 29.762 -0.245 0.000 1.497 112 H HN 0.646 nan 8.280 nan 0.000 0.500 113 Y N 0.936 121.039 120.300 -0.329 0.000 4.396 113 Y HA -0.316 4.297 4.550 0.104 0.000 0.216 113 Y C 1.618 177.236 175.900 -0.470 0.000 1.080 113 Y CA 1.627 59.495 58.100 -0.387 0.000 1.811 113 Y CB -1.639 36.485 38.460 -0.559 0.000 1.591 113 Y HN 1.116 nan 8.280 nan 0.000 0.626 114 G N -2.303 106.104 108.800 -0.655 0.000 2.229 114 G HA2 0.025 4.133 3.960 0.246 0.000 0.189 114 G HA3 0.025 4.133 3.960 0.246 0.000 0.189 114 G C -0.266 174.064 174.900 -0.949 0.000 1.000 114 G CA -0.038 44.643 45.100 -0.698 0.000 0.663 114 G HN 1.225 nan 8.290 nan 0.000 0.493 115 V N 0.674 120.014 119.914 -0.958 0.000 3.178 115 V HA 0.701 4.969 4.120 0.246 0.000 0.302 115 V C -0.554 175.364 176.094 -0.293 0.000 1.262 115 V CA -1.099 60.909 62.300 -0.487 0.000 1.030 115 V CB 1.818 33.535 31.823 -0.177 0.000 1.074 115 V HN 0.501 nan 8.190 nan 0.000 0.438 116 L N 4.780 126.011 121.223 0.012 0.000 2.600 116 L HA 0.617 5.105 4.340 0.246 0.000 0.278 116 L C 0.519 177.425 176.870 0.060 0.000 1.139 116 L CA 0.739 55.630 54.840 0.084 0.000 0.933 116 L CB 0.214 42.351 42.059 0.130 0.000 1.266 116 L HN 0.844 nan 8.230 nan 0.000 0.471 117 A N 3.079 125.962 122.820 0.106 0.000 2.380 117 A HA 0.661 5.129 4.320 0.246 0.000 0.315 117 A C 0.088 177.758 177.584 0.144 0.000 1.101 117 A CA -0.775 51.331 52.037 0.115 0.000 0.771 117 A CB 1.196 20.261 19.000 0.107 0.000 1.287 117 A HN 0.850 nan 8.150 nan 0.000 0.436 118 C N 0.238 119.588 119.300 0.083 0.000 2.711 118 C HA 0.514 5.122 4.460 0.246 0.000 0.306 118 C C 1.432 176.440 174.990 0.029 0.000 1.479 118 C CA 0.317 59.372 59.018 0.061 0.000 2.271 118 C CB -0.059 27.703 27.740 0.036 0.000 2.155 118 C HN 0.989 nan 8.230 nan 0.000 0.674 119 E N 0.106 120.310 120.200 0.007 0.000 2.435 119 E HA 0.152 4.650 4.350 0.246 0.000 0.195 119 E C 1.986 178.578 176.600 -0.013 0.000 1.029 119 E CA 1.242 57.615 56.400 -0.044 0.000 0.865 119 E CB -0.419 29.270 29.700 -0.020 0.000 0.833 119 E HN 0.930 nan 8.360 nan 0.000 0.510 120 G N -0.444 108.367 108.800 0.018 0.000 2.408 120 G HA2 -0.194 3.914 3.960 0.246 0.000 0.213 120 G HA3 -0.194 3.914 3.960 0.246 0.000 0.213 120 G C 1.699 176.664 174.900 0.109 0.000 1.177 120 G CA 0.649 45.775 45.100 0.043 0.000 0.802 120 G HN 0.398 nan 8.290 nan 0.000 0.533 121 C N 0.629 119.995 119.300 0.109 0.000 2.429 121 C HA 0.024 4.631 4.460 0.246 0.000 0.277 121 C C 2.725 177.868 174.990 0.255 0.000 1.262 121 C CA 1.140 60.289 59.018 0.217 0.000 1.733 121 C CB -0.682 27.154 27.740 0.160 0.000 2.010 121 C HN 0.604 nan 8.230 nan 0.000 0.483 122 K N 1.235 121.711 120.400 0.128 0.000 2.001 122 K HA -0.176 4.292 4.320 0.246 0.000 0.214 122 K C 2.088 178.794 176.600 0.177 0.000 1.050 122 K CA 2.229 58.582 56.287 0.111 0.000 0.934 122 K CB -0.690 31.667 32.500 -0.237 0.000 0.718 122 K HN 0.481 nan 8.250 nan 0.000 0.443 123 G N -0.151 108.714 108.800 0.110 0.000 2.484 123 G HA2 -0.208 3.900 3.960 0.246 0.000 0.218 123 G HA3 -0.208 3.900 3.960 0.246 0.000 0.218 123 G C 1.233 176.210 174.900 0.129 0.000 1.130 123 G CA 0.373 45.538 45.100 0.107 0.000 0.784 123 G HN 0.414 nan 8.290 nan 0.000 0.543 124 F N 0.537 120.512 119.950 0.042 0.000 2.118 124 F HA 0.188 4.869 4.527 0.257 0.000 0.293 124 F C 2.140 177.946 175.800 0.010 0.000 1.102 124 F CA 0.632 58.643 58.000 0.018 0.000 1.247 124 F CB -0.439 38.569 39.000 0.015 0.000 1.017 124 F HN 0.115 nan 8.300 nan 0.000 0.475 125 F N 1.560 121.441 119.950 -0.116 0.000 2.043 125 F HA -0.261 4.375 4.527 0.181 0.000 0.297 125 F C 2.856 178.390 175.800 -0.444 0.000 1.121 125 F CA 2.528 60.356 58.000 -0.287 0.000 1.199 125 F CB -0.676 38.203 39.000 -0.202 0.000 0.968 125 F HN -0.056 nan 8.300 nan 0.000 0.478 126 R N 0.311 120.753 120.500 -0.096 0.000 2.113 126 R HA -0.257 4.231 4.340 0.246 0.000 0.244 126 R C 2.566 178.714 176.300 -0.253 0.000 1.142 126 R CA 2.112 58.129 56.100 -0.138 0.000 0.953 126 R CB -0.533 29.832 30.300 0.109 0.000 0.860 126 R HN 0.301 nan 8.270 nan 0.000 0.438 127 R N -0.228 120.124 120.500 -0.246 0.000 2.120 127 R HA -0.061 4.427 4.340 0.246 0.000 0.234 127 R C 2.202 178.242 176.300 -0.434 0.000 1.123 127 R CA 1.711 57.656 56.100 -0.258 0.000 0.975 127 R CB -0.002 30.199 30.300 -0.165 0.000 0.866 127 R HN 0.245 nan 8.270 nan 0.000 0.446 128 S N 0.918 116.191 115.700 -0.712 0.000 2.355 128 S HA -0.116 4.502 4.470 0.246 0.000 0.222 128 S C 1.882 175.945 174.600 -0.896 0.000 1.031 128 S CA 1.450 59.068 58.200 -0.971 0.000 0.993 128 S CB -0.165 62.095 63.200 -1.565 0.000 0.859 128 S HN 0.522 nan 8.310 nan 0.000 0.453 129 I N -0.524 119.544 120.570 -0.836 0.000 2.876 129 I HA 0.110 4.428 4.170 0.246 0.000 0.264 129 I C 1.914 177.832 176.117 -0.332 0.000 1.204 129 I CA 0.880 61.847 61.300 -0.555 0.000 1.485 129 I CB -0.320 37.364 38.000 -0.527 0.000 1.103 129 I HN 0.150 nan 8.210 nan 0.000 0.446 130 Q N 1.203 120.821 119.800 -0.303 0.000 2.329 130 Q HA 0.162 4.650 4.340 0.246 0.000 0.208 130 Q C -0.258 175.643 176.000 -0.166 0.000 0.934 130 Q CA 0.190 55.886 55.803 -0.178 0.000 0.951 130 Q CB 0.259 28.922 28.738 -0.125 0.000 1.017 130 Q HN 0.666 nan 8.270 nan 0.000 0.490 131 Q N -0.467 119.204 119.800 -0.214 0.000 2.782 131 Q HA 0.182 4.670 4.340 0.246 0.000 0.308 131 Q C -1.442 174.435 176.000 -0.205 0.000 0.883 131 Q CA -1.010 54.681 55.803 -0.185 0.000 0.755 131 Q CB 0.785 29.411 28.738 -0.186 0.000 1.454 131 Q HN 0.260 nan 8.270 nan 0.000 0.452 132 N N 1.514 120.111 118.700 -0.171 0.000 2.458 132 N HA 0.182 5.070 4.740 0.246 0.000 0.270 132 N C -1.168 174.208 175.510 -0.224 0.000 1.102 132 N CA 0.005 52.957 53.050 -0.163 0.000 0.967 132 N CB 1.201 39.620 38.487 -0.114 0.000 1.078 132 N HN 0.536 nan 8.380 nan 0.000 0.471 133 Q N 1.336 120.862 119.800 -0.457 0.000 3.451 133 Q HA 0.002 4.489 4.340 0.246 0.000 0.151 133 Q C -1.570 174.270 176.000 -0.266 0.000 0.949 133 Q CA -0.450 55.145 55.803 -0.346 0.000 1.314 133 Q CB 0.036 28.680 28.738 -0.157 0.000 1.495 133 Q HN 0.566 nan 8.270 nan 0.000 0.628 134 Y N 1.113 121.408 120.300 -0.009 0.000 2.357 134 Y HA 0.211 4.907 4.550 0.242 0.000 0.340 134 Y C 0.940 176.858 175.900 0.029 0.000 1.260 134 Y CA -0.152 57.961 58.100 0.022 0.000 1.425 134 Y CB 0.438 38.939 38.460 0.068 0.000 1.326 134 Y HN 0.333 nan 8.280 nan 0.000 0.580 135 K N 1.200 121.726 120.400 0.209 0.000 2.344 135 K HA 0.092 4.559 4.320 0.246 0.000 0.260 135 K C 0.399 177.070 176.600 0.117 0.000 0.988 135 K CA -0.145 56.212 56.287 0.117 0.000 0.909 135 K CB 0.266 32.817 32.500 0.085 0.000 0.968 135 K HN 0.539 nan 8.250 nan 0.000 0.505 136 R N -0.268 120.278 120.500 0.077 0.000 2.954 136 R HA 0.189 4.677 4.340 0.246 0.000 0.276 136 R C -0.192 176.144 176.300 0.060 0.000 1.218 136 R CA -0.415 55.726 56.100 0.069 0.000 1.149 136 R CB 0.225 30.553 30.300 0.046 0.000 1.112 136 R HN 0.576 nan 8.270 nan 0.000 0.577 137 C N 1.903 121.232 119.300 0.047 0.000 2.291 137 C HA 0.255 4.863 4.460 0.246 0.000 0.322 137 C C 1.327 176.330 174.990 0.022 0.000 1.205 137 C CA -0.755 58.283 59.018 0.033 0.000 1.495 137 C CB -0.773 26.987 27.740 0.034 0.000 2.127 137 C HN 0.666 nan 8.230 nan 0.000 0.452 138 L N 3.882 125.115 121.223 0.016 0.000 2.468 138 L HA -0.077 4.411 4.340 0.246 0.000 0.225 138 L C 2.020 178.895 176.870 0.008 0.000 1.139 138 L CA 1.663 56.510 54.840 0.011 0.000 0.792 138 L CB -0.559 41.504 42.059 0.007 0.000 0.916 138 L HN 0.646 nan 8.230 nan 0.000 0.446 139 K N -0.202 120.203 120.400 0.008 0.000 2.537 139 K HA 0.236 4.703 4.320 0.246 0.000 0.206 139 K C 0.028 176.632 176.600 0.008 0.000 1.041 139 K CA -0.216 56.074 56.287 0.006 0.000 1.090 139 K CB 0.108 32.609 32.500 0.002 0.000 0.833 139 K HN 0.260 nan 8.250 nan 0.000 0.493 140 N N 2.302 121.009 118.700 0.011 0.000 2.740 140 N HA -0.189 4.699 4.740 0.246 0.000 0.248 140 N C -1.148 174.369 175.510 0.012 0.000 1.062 140 N CA 0.911 53.969 53.050 0.012 0.000 0.704 140 N CB -1.357 37.135 38.487 0.009 0.000 0.968 140 N HN 0.443 nan 8.380 nan 0.000 0.547 141 E N -1.485 118.724 120.200 0.016 0.000 2.222 141 E HA -0.260 4.237 4.350 0.246 0.000 0.189 141 E C 0.045 176.650 176.600 0.008 0.000 1.415 141 E CA 0.447 56.856 56.400 0.015 0.000 0.689 141 E CB -1.034 28.678 29.700 0.020 0.000 1.107 141 E HN 0.561 nan 8.360 nan 0.000 0.350 142 N N -0.530 118.173 118.700 0.005 0.000 2.159 142 N HA 0.059 4.947 4.740 0.246 0.000 0.217 142 N C 0.388 175.897 175.510 -0.002 0.000 1.223 142 N CA -0.175 52.875 53.050 0.001 0.000 0.896 142 N CB 0.530 39.018 38.487 0.001 0.000 1.064 142 N HN 0.202 nan 8.380 nan 0.000 0.518 143 C N 1.871 121.170 119.300 -0.003 0.000 2.837 143 C HA 0.136 4.743 4.460 0.246 0.000 0.381 143 C C 1.506 176.490 174.990 -0.010 0.000 1.298 143 C CA -0.192 58.821 59.018 -0.009 0.000 2.083 143 C CB -0.030 27.701 27.740 -0.015 0.000 2.664 143 C HN 0.414 nan 8.230 nan 0.000 0.736 144 S N 0.898 116.590 115.700 -0.014 0.000 2.648 144 S HA 0.831 5.449 4.470 0.246 0.000 0.305 144 S C -1.128 173.460 174.600 -0.020 0.000 1.094 144 S CA -0.661 57.532 58.200 -0.013 0.000 0.983 144 S CB 1.122 64.316 63.200 -0.011 0.000 1.101 144 S HN 0.521 nan 8.310 nan 0.000 0.514 145 I N 1.757 122.316 120.570 -0.018 0.000 2.498 145 I HA 0.661 4.979 4.170 0.246 0.000 0.290 145 I C -0.660 175.445 176.117 -0.022 0.000 1.032 145 I CA -0.646 60.638 61.300 -0.027 0.000 1.073 145 I CB 1.236 39.221 38.000 -0.025 0.000 1.251 145 I HN 0.605 nan 8.210 nan 0.000 0.426 146 V N 5.505 125.402 119.914 -0.029 0.000 3.202 146 V HA 0.432 4.699 4.120 0.246 0.000 0.306 146 V C 1.189 177.264 176.094 -0.031 0.000 1.283 146 V CA -0.792 61.495 62.300 -0.023 0.000 1.065 146 V CB 2.572 34.384 31.823 -0.018 0.000 1.079 146 V HN 0.730 nan 8.190 nan 0.000 0.448 147 R N 0.639 121.124 120.500 -0.024 0.000 2.091 147 R HA -0.144 4.344 4.340 0.246 0.000 0.238 147 R C 2.050 178.329 176.300 -0.036 0.000 1.136 147 R CA 2.346 58.429 56.100 -0.027 0.000 0.959 147 R CB -0.129 30.161 30.300 -0.017 0.000 0.856 147 R HN 0.796 nan 8.270 nan 0.000 0.437 148 I N 0.076 120.627 120.570 -0.031 0.000 2.394 148 I HA -0.185 4.133 4.170 0.246 0.000 0.251 148 I C 1.076 177.167 176.117 -0.043 0.000 1.136 148 I CA 1.840 63.121 61.300 -0.033 0.000 1.425 148 I CB -1.474 36.511 38.000 -0.024 0.000 1.079 148 I HN 0.344 nan 8.210 nan 0.000 0.425 149 N N 2.105 120.776 118.700 -0.048 0.000 2.205 149 N HA -0.014 4.873 4.740 0.246 0.000 0.201 149 N C 1.712 177.172 175.510 -0.085 0.000 1.128 149 N CA -0.194 52.822 53.050 -0.058 0.000 0.867 149 N CB -0.111 38.349 38.487 -0.046 0.000 0.996 149 N HN 0.492 nan 8.380 nan 0.000 0.503 150 R N 0.499 120.942 120.500 -0.095 0.000 2.303 150 R HA -0.009 4.479 4.340 0.246 0.000 0.225 150 R C 0.026 176.193 176.300 -0.222 0.000 1.114 150 R CA 1.266 57.282 56.100 -0.140 0.000 1.007 150 R CB -0.389 29.838 30.300 -0.123 0.000 0.861 150 R HN 0.128 nan 8.270 nan 0.000 0.471 151 N N 0.211 118.800 118.700 -0.185 0.000 2.205 151 N HA 0.092 4.980 4.740 0.246 0.000 0.201 151 N C 0.863 176.273 175.510 -0.167 0.000 1.128 151 N CA 0.000 52.918 53.050 -0.221 0.000 0.867 151 N CB 0.243 38.634 38.487 -0.159 0.000 0.996 151 N HN 0.280 nan 8.380 nan 0.000 0.503 152 R N 0.159 120.583 120.500 -0.127 0.000 2.070 152 R HA 0.079 4.567 4.340 0.246 0.000 0.227 152 R C 0.414 176.657 176.300 -0.096 0.000 1.147 152 R CA 0.859 56.905 56.100 -0.090 0.000 0.924 152 R CB -0.453 29.808 30.300 -0.064 0.000 0.827 152 R HN 0.093 nan 8.270 nan 0.000 0.431 153 C N 1.914 121.154 119.300 -0.100 0.000 2.223 153 C HA 0.207 4.815 4.460 0.246 0.000 0.324 153 C C 1.453 176.360 174.990 -0.139 0.000 1.196 153 C CA -0.797 58.170 59.018 -0.086 0.000 1.628 153 C CB 0.149 27.863 27.740 -0.044 0.000 2.229 153 C HN 0.453 nan 8.230 nan 0.000 0.486 154 Q N 1.730 121.415 119.800 -0.192 0.000 1.921 154 Q HA -0.211 4.276 4.340 0.246 0.000 0.208 154 Q C 1.993 177.943 176.000 -0.084 0.000 0.994 154 Q CA 1.601 57.213 55.803 -0.318 0.000 0.857 154 Q CB -0.222 28.163 28.738 -0.588 0.000 0.925 154 Q HN 0.760 nan 8.270 nan 0.000 0.421 155 Q N 0.160 119.976 119.800 0.027 0.000 2.208 155 Q HA -0.284 4.204 4.340 0.246 0.000 0.219 155 Q C 2.174 178.276 176.000 0.171 0.000 1.027 155 Q CA 1.853 57.780 55.803 0.206 0.000 0.925 155 Q CB -0.856 27.979 28.738 0.162 0.000 1.006 155 Q HN 0.500 nan 8.270 nan 0.000 0.415 156 C N -0.624 118.720 119.300 0.074 0.000 2.450 156 C HA -0.047 4.561 4.460 0.246 0.000 0.279 156 C C 2.807 177.836 174.990 0.064 0.000 1.335 156 C CA 0.485 59.534 59.018 0.052 0.000 1.749 156 C CB -0.832 26.915 27.740 0.011 0.000 1.963 156 C HN 0.480 nan 8.230 nan 0.000 0.501 157 R N -0.003 120.526 120.500 0.049 0.000 2.062 157 R HA -0.138 4.349 4.340 0.246 0.000 0.231 157 R C 2.213 178.700 176.300 0.311 0.000 1.136 157 R CA 1.720 57.855 56.100 0.060 0.000 0.948 157 R CB -0.647 29.523 30.300 -0.216 0.000 0.845 157 R HN 0.437 nan 8.270 nan 0.000 0.430 158 F N 2.375 122.520 119.950 0.325 0.000 2.120 158 F HA -0.223 4.442 4.527 0.230 0.000 0.300 158 F C 2.166 178.085 175.800 0.198 0.000 1.095 158 F CA 2.013 60.216 58.000 0.339 0.000 1.249 158 F CB -0.481 38.695 39.000 0.293 0.000 0.995 158 F HN -0.008 nan 8.300 nan 0.000 0.480 159 K N -0.001 120.425 120.400 0.042 0.000 2.280 159 K HA -0.229 4.239 4.320 0.246 0.000 0.202 159 K C 2.106 178.677 176.600 -0.048 0.000 1.047 159 K CA 1.366 57.586 56.287 -0.111 0.000 0.942 159 K CB -0.086 32.400 32.500 -0.023 0.000 0.739 159 K HN 0.149 nan 8.250 nan 0.000 0.457 160 K N 0.595 121.019 120.400 0.041 0.000 2.098 160 K HA 0.027 4.495 4.320 0.246 0.000 0.203 160 K C 1.815 178.454 176.600 0.065 0.000 1.051 160 K CA 1.295 57.608 56.287 0.044 0.000 0.957 160 K CB -0.594 31.938 32.500 0.054 0.000 0.738 160 K HN 0.199 nan 8.250 nan 0.000 0.447 161 C N 0.802 120.197 119.300 0.159 0.000 2.388 161 C HA -0.101 4.506 4.460 0.246 0.000 0.277 161 C C 2.491 177.545 174.990 0.106 0.000 1.210 161 C CA 1.008 60.151 59.018 0.208 0.000 1.743 161 C CB -1.149 26.932 27.740 0.568 0.000 2.047 161 C HN 0.471 nan 8.230 nan 0.000 0.458 162 L N 0.839 122.087 121.223 0.042 0.000 2.131 162 L HA -0.144 4.343 4.340 0.246 0.000 0.210 162 L C 2.717 179.564 176.870 -0.037 0.000 1.092 162 L CA 1.683 56.506 54.840 -0.028 0.000 0.759 162 L CB -0.825 41.087 42.059 -0.245 0.000 0.903 162 L HN 0.415 nan 8.230 nan 0.000 0.435 163 S N 0.007 115.683 115.700 -0.041 0.000 2.399 163 S HA -0.130 4.488 4.470 0.246 0.000 0.231 163 S C 1.834 176.426 174.600 -0.013 0.000 1.022 163 S CA 1.515 59.700 58.200 -0.027 0.000 0.983 163 S CB -0.169 63.020 63.200 -0.018 0.000 0.803 163 S HN 0.366 nan 8.310 nan 0.000 0.480 164 V N -2.687 117.221 119.914 -0.009 0.000 3.174 164 V HA 0.595 4.863 4.120 0.246 0.000 0.254 164 V C 1.624 177.703 176.094 -0.026 0.000 1.120 164 V CA 1.028 63.321 62.300 -0.012 0.000 1.114 164 V CB -0.296 31.522 31.823 -0.008 0.000 0.756 164 V HN 0.615 nan 8.190 nan 0.000 0.467 165 G N -0.598 108.179 108.800 -0.039 0.000 2.672 165 G HA2 -0.125 3.982 3.960 0.246 0.000 0.197 165 G HA3 -0.125 3.982 3.960 0.246 0.000 0.197 165 G C 0.086 174.926 174.900 -0.100 0.000 0.995 165 G CA -0.135 44.935 45.100 -0.050 0.000 0.754 165 G HN 0.340 nan 8.290 nan 0.000 0.505 166 M N 2.366 121.856 119.600 -0.184 0.000 2.611 166 M HA 0.354 4.982 4.480 0.246 0.000 0.361 166 M C 0.492 176.610 176.300 -0.304 0.000 1.761 166 M CA 0.939 55.971 55.300 -0.445 0.000 1.145 166 M CB 0.407 32.447 32.600 -0.934 0.000 2.121 166 M HN 0.238 nan 8.290 nan 0.000 0.465 167 S N 2.314 117.940 115.700 -0.124 0.000 2.549 167 S HA 0.448 5.066 4.470 0.246 0.000 0.280 167 S C 0.631 175.350 174.600 0.199 0.000 1.109 167 S CA -0.891 57.376 58.200 0.111 0.000 0.905 167 S CB 1.619 64.871 63.200 0.086 0.000 1.081 167 S HN 0.802 nan 8.310 nan 0.000 0.477 168 R N 1.227 121.898 120.500 0.286 0.000 2.237 168 R HA -0.005 4.483 4.340 0.246 0.000 0.219 168 R C -0.048 176.356 176.300 0.174 0.000 1.080 168 R CA 1.253 57.533 56.100 0.301 0.000 0.995 168 R CB -0.143 30.309 30.300 0.254 0.000 0.875 168 R HN 0.575 nan 8.270 nan 0.000 0.462 169 D N -0.617 119.862 120.400 0.132 0.000 2.328 169 D HA 0.063 4.851 4.640 0.246 0.000 0.226 169 D C 0.588 176.932 176.300 0.073 0.000 1.066 169 D CA 0.262 54.319 54.000 0.095 0.000 0.861 169 D CB 0.829 41.678 40.800 0.081 0.000 0.912 169 D HN 0.191 nan 8.370 nan 0.000 0.521 170 A N -0.224 122.630 122.820 0.056 0.000 2.551 170 A HA 0.221 4.689 4.320 0.246 0.000 0.252 170 A C 0.549 178.128 177.584 -0.008 0.000 1.199 170 A CA -0.230 51.822 52.037 0.025 0.000 0.972 170 A CB 0.485 19.479 19.000 -0.010 0.000 1.153 170 A HN 0.024 nan 8.150 nan 0.000 0.559 171 V N 1.511 121.404 119.914 -0.034 0.000 2.617 171 V HA 0.042 4.310 4.120 0.246 0.000 0.304 171 V C 0.849 176.939 176.094 -0.006 0.000 1.040 171 V CA 0.533 62.754 62.300 -0.132 0.000 1.149 171 V CB 0.438 32.150 31.823 -0.186 0.000 0.914 171 V HN 0.510 nan 8.190 nan 0.000 0.487 172 R N 4.627 125.143 120.500 0.026 0.000 2.335 172 R HA 0.353 4.840 4.340 0.246 0.000 0.302 172 R C -0.891 175.448 176.300 0.065 0.000 1.147 172 R CA -0.500 55.680 56.100 0.134 0.000 1.111 172 R CB 0.319 30.775 30.300 0.261 0.000 1.122 172 R HN 0.528 nan 8.270 nan 0.000 0.557 173 F N 1.556 121.525 119.950 0.031 0.000 2.399 173 F HA 0.394 5.052 4.527 0.218 0.000 0.313 173 F C 1.491 177.292 175.800 0.002 0.000 1.202 173 F CA 1.612 59.619 58.000 0.010 0.000 1.192 173 F CB 0.738 39.742 39.000 0.005 0.000 1.256 173 F HN 0.753 nan 8.300 nan 0.000 0.558 174 G N 1.645 110.612 108.800 0.279 0.000 2.954 174 G HA2 -0.293 3.815 3.960 0.246 0.000 0.672 174 G HA3 -0.293 3.815 3.960 0.246 0.000 0.672 174 G C -0.105 174.831 174.900 0.061 0.000 1.598 174 G CA -0.251 44.926 45.100 0.129 0.000 1.063 174 G HN 0.987 nan 8.290 nan 0.000 0.584 175 R N -0.094 120.425 120.500 0.032 0.000 2.448 175 R HA -0.101 4.387 4.340 0.246 0.000 0.272 175 R C 0.754 177.039 176.300 -0.024 0.000 0.935 175 R CA 0.696 56.796 56.100 0.001 0.000 1.084 175 R CB -0.107 30.192 30.300 -0.001 0.000 0.840 175 R HN 0.503 nan 8.270 nan 0.000 0.432 176 I N 7.350 127.890 120.570 -0.051 0.000 2.588 176 I HA 0.067 4.385 4.170 0.246 0.000 0.283 176 I C -0.847 175.228 176.117 -0.070 0.000 1.119 176 I CA -1.448 59.797 61.300 -0.092 0.000 1.419 176 I CB 0.857 38.786 38.000 -0.118 0.000 1.394 176 I HN 0.759 nan 8.210 nan 0.000 0.562 177 P HA 0.193 nan 4.420 nan 0.000 0.336 177 P C -0.666 176.601 177.300 -0.055 0.000 1.435 177 P CA 0.216 63.283 63.100 -0.054 0.000 0.860 177 P CB 0.677 32.345 31.700 -0.054 0.000 2.095 178 K N 0.000 120.371 120.400 -0.049 0.000 2.780 178 K HA 0.000 4.468 4.320 0.246 0.000 0.191 178 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 178 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543