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 3ny2_1_G DATA FIRST_RESID 95 DATA SEQUENCE LGSLCGRVFK VGEPTYSCRD CAVDPTCVLC MECFLGSIHR DHRYRMTTSG DATA SEQUENCE GGGFCDCGDT EAWKEGPYCQ KHE 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 95 L HA 0.000 nan 4.340 nan 0.000 0.000 95 L C 0.000 176.838 176.870 -0.054 0.000 0.000 95 L CA 0.000 54.825 54.840 -0.025 0.000 0.000 95 L CB 0.000 42.050 42.059 -0.015 0.000 0.000 96 G N 1.451 110.236 108.800 -0.025 0.000 2.824 96 G HA2 0.849 4.820 3.960 0.019 0.000 0.288 96 G HA3 0.849 4.820 3.960 0.019 0.000 0.288 96 G C 0.076 175.058 174.900 0.136 0.000 1.554 96 G CA 0.652 45.721 45.100 -0.052 0.000 1.107 96 G HN 2.206 nan 8.290 nan 0.000 0.566 97 S N 1.659 117.449 115.700 0.150 0.000 2.592 97 S HA 0.777 5.259 4.470 0.019 0.000 0.271 97 S C 0.428 175.189 174.600 0.268 0.000 1.326 97 S CA -0.348 57.966 58.200 0.190 0.000 1.024 97 S CB 0.569 63.873 63.200 0.173 0.000 0.921 97 S HN 1.401 nan 8.310 nan 0.000 0.527 98 L N 0.238 121.532 121.223 0.118 0.000 2.322 98 L HA 0.664 5.015 4.340 0.019 0.000 0.269 98 L C 0.912 177.617 176.870 -0.275 0.000 1.012 98 L CA -1.105 53.693 54.840 -0.070 0.000 0.815 98 L CB 1.096 43.117 42.059 -0.062 0.000 1.295 98 L HN 0.741 nan 8.230 nan 0.000 0.438 99 C N 1.716 120.684 119.300 -0.553 0.000 2.762 99 C HA 0.227 4.699 4.460 0.019 0.000 0.288 99 C C 2.163 177.047 174.990 -0.177 0.000 1.272 99 C CA 1.497 60.192 59.018 -0.538 0.000 1.729 99 C CB -1.153 26.309 27.740 -0.462 0.000 2.135 99 C HN 1.319 nan 8.230 nan 0.000 0.482 100 G N 0.394 109.106 108.800 -0.146 0.000 2.184 100 G HA2 -0.285 3.686 3.960 0.019 0.000 0.264 100 G HA3 -0.285 3.686 3.960 0.019 0.000 0.264 100 G C 0.467 175.370 174.900 0.005 0.000 0.975 100 G CA 0.556 45.585 45.100 -0.118 0.000 0.642 100 G HN 0.890 nan 8.290 nan 0.000 0.536 101 R N 0.488 120.958 120.500 -0.050 0.000 2.537 101 R HA 0.284 4.635 4.340 0.019 0.000 0.281 101 R C 0.409 176.600 176.300 -0.181 0.000 0.988 101 R CA 0.295 56.344 56.100 -0.085 0.000 1.077 101 R CB 0.246 30.478 30.300 -0.113 0.000 0.932 101 R HN 0.156 nan 8.270 nan 0.000 0.409 102 V N 6.417 126.273 119.914 -0.096 0.000 2.461 102 V HA 0.161 4.292 4.120 0.019 0.000 0.275 102 V C 0.096 176.067 176.094 -0.205 0.000 1.047 102 V CA -0.348 61.853 62.300 -0.165 0.000 0.955 102 V CB 0.486 32.283 31.823 -0.043 0.000 0.988 102 V HN 0.480 nan 8.190 nan 0.000 0.471 103 F N 3.495 123.425 119.950 -0.034 0.000 2.484 103 F HA 0.360 4.898 4.527 0.019 0.000 0.360 103 F C 0.811 176.595 175.800 -0.027 0.000 1.101 103 F CA -0.208 57.781 58.000 -0.019 0.000 1.251 103 F CB 0.415 39.394 39.000 -0.034 0.000 1.132 103 F HN 0.380 nan 8.300 nan 0.000 0.570 104 K N 1.695 122.218 120.400 0.205 0.000 2.110 104 K HA 0.460 4.792 4.320 0.019 0.000 0.263 104 K C -0.904 175.744 176.600 0.080 0.000 0.975 104 K CA -0.947 55.403 56.287 0.105 0.000 0.895 104 K CB 1.461 34.008 32.500 0.079 0.000 1.060 104 K HN 0.289 nan 8.250 nan 0.000 0.448 105 V N 2.625 122.563 119.914 0.041 0.000 2.583 105 V HA -0.048 4.084 4.120 0.019 0.000 0.302 105 V C 1.413 177.513 176.094 0.010 0.000 1.033 105 V CA 1.645 63.953 62.300 0.014 0.000 1.194 105 V CB -0.360 31.466 31.823 0.006 0.000 0.879 105 V HN 1.173 nan 8.190 nan 0.000 0.482 106 G N 3.124 111.917 108.800 -0.011 0.000 2.176 106 G HA2 -0.244 3.727 3.960 0.019 0.000 0.253 106 G HA3 -0.244 3.727 3.960 0.019 0.000 0.253 106 G C 0.155 175.047 174.900 -0.014 0.000 0.979 106 G CA 0.260 45.349 45.100 -0.019 0.000 0.641 106 G HN 0.729 nan 8.290 nan 0.000 0.530 107 E N 2.179 122.385 120.200 0.010 0.000 2.384 107 E HA 0.319 4.680 4.350 0.019 0.000 0.266 107 E C -1.897 174.676 176.600 -0.046 0.000 1.012 107 E CA -1.430 54.995 56.400 0.041 0.000 0.901 107 E CB 0.950 30.745 29.700 0.160 0.000 0.967 107 E HN 0.225 nan 8.360 nan 0.000 0.435 108 P HA 0.010 nan 4.420 nan 0.000 0.276 108 P C -0.819 176.351 177.300 -0.217 0.000 1.230 108 P CA -0.180 62.826 63.100 -0.158 0.000 0.776 108 P CB 0.978 32.633 31.700 -0.074 0.000 0.888 109 T N 0.702 114.986 114.554 -0.450 0.000 2.908 109 T HA 0.619 4.980 4.350 0.019 0.000 0.290 109 T C -1.097 173.266 174.700 -0.561 0.000 1.034 109 T CA -0.615 61.228 62.100 -0.428 0.000 1.010 109 T CB 0.914 69.400 68.868 -0.637 0.000 1.068 109 T HN 0.200 nan 8.240 nan 0.000 0.481 110 Y N 0.401 120.619 120.300 -0.137 0.000 2.376 110 Y HA 0.669 5.229 4.550 0.017 0.000 0.340 110 Y C 0.407 176.325 175.900 0.030 0.000 0.965 110 Y CA -0.763 57.222 58.100 -0.192 0.000 1.078 110 Y CB 2.546 40.662 38.460 -0.574 0.000 1.193 110 Y HN 0.834 nan 8.280 nan 0.000 0.452 111 S N 2.234 118.056 115.700 0.203 0.000 2.532 111 S HA 0.460 4.941 4.470 0.019 0.000 0.299 111 S C -1.253 173.565 174.600 0.363 0.000 1.105 111 S CA -0.593 57.781 58.200 0.291 0.000 1.018 111 S CB 0.716 64.010 63.200 0.157 0.000 1.021 111 S HN 0.850 nan 8.310 nan 0.000 0.483 112 C N 6.874 126.432 119.300 0.430 0.000 2.265 112 C HA 0.523 4.995 4.460 0.019 0.000 0.332 112 C C 1.632 176.824 174.990 0.336 0.000 1.248 112 C CA -0.595 58.672 59.018 0.415 0.000 1.727 112 C CB -0.721 27.229 27.740 0.350 0.000 2.348 112 C HN 1.101 nan 8.230 nan 0.000 0.519 113 R N 2.523 123.176 120.500 0.256 0.000 2.189 113 R HA -0.046 4.305 4.340 0.019 0.000 0.218 113 R C 0.807 177.194 176.300 0.145 0.000 1.074 113 R CA 1.224 57.421 56.100 0.161 0.000 0.991 113 R CB 0.057 30.424 30.300 0.112 0.000 0.883 113 R HN 0.731 nan 8.270 nan 0.000 0.457 114 D N 0.229 120.735 120.400 0.176 0.000 2.162 114 D HA -0.051 4.600 4.640 0.019 0.000 0.203 114 D C 1.533 177.922 176.300 0.149 0.000 0.967 114 D CA 0.936 55.001 54.000 0.109 0.000 0.840 114 D CB -0.044 40.757 40.800 0.001 0.000 0.972 114 D HN 0.235 nan 8.370 nan 0.000 0.482 115 C N 0.589 120.056 119.300 0.279 0.000 3.065 115 C HA 0.590 5.062 4.460 0.019 0.000 0.285 115 C C 1.162 176.392 174.990 0.400 0.000 1.257 115 C CA -1.013 58.229 59.018 0.373 0.000 1.691 115 C CB -0.630 27.447 27.740 0.561 0.000 2.089 115 C HN 0.196 nan 8.230 nan 0.000 0.630 116 A N 1.139 124.129 122.820 0.284 0.000 2.488 116 A HA 0.404 4.735 4.320 0.019 0.000 0.249 116 A C 1.216 178.733 177.584 -0.112 0.000 1.083 116 A CA 0.214 52.197 52.037 -0.091 0.000 0.768 116 A CB 0.339 19.284 19.000 -0.092 0.000 1.017 116 A HN 0.221 nan 8.150 nan 0.000 0.496 117 V N 1.880 121.652 119.914 -0.236 0.000 2.453 117 V HA -0.025 4.106 4.120 0.019 0.000 0.247 117 V C 0.764 176.784 176.094 -0.124 0.000 1.048 117 V CA 2.287 64.500 62.300 -0.145 0.000 1.049 117 V CB -1.007 30.720 31.823 -0.161 0.000 0.672 117 V HN 1.093 nan 8.190 nan 0.000 0.457 118 D N -2.891 117.409 120.400 -0.166 0.000 2.579 118 D HA 0.311 4.962 4.640 0.019 0.000 0.257 118 D C -2.555 173.679 176.300 -0.111 0.000 1.176 118 D CA -1.861 52.072 54.000 -0.112 0.000 0.914 118 D CB 1.126 41.870 40.800 -0.094 0.000 1.431 118 D HN -0.172 nan 8.370 nan 0.000 0.454 119 P HA -0.049 nan 4.420 nan 0.000 0.225 119 P C 1.149 178.413 177.300 -0.059 0.000 1.148 119 P CA 1.519 64.588 63.100 -0.052 0.000 0.779 119 P CB -0.081 31.597 31.700 -0.038 0.000 0.780 120 T N -4.349 110.161 114.554 -0.073 0.000 3.088 120 T HA -0.023 4.338 4.350 0.019 0.000 0.259 120 T C 0.710 175.371 174.700 -0.064 0.000 1.122 120 T CA -0.018 62.047 62.100 -0.059 0.000 1.095 120 T CB -1.353 67.488 68.868 -0.045 0.000 0.930 120 T HN -0.028 nan 8.240 nan 0.000 0.508 121 C N 2.317 121.527 119.300 -0.150 0.000 2.657 121 C HA 0.678 5.149 4.460 0.019 0.000 0.404 121 C C 0.406 175.396 174.990 -0.000 0.000 1.369 121 C CA -0.970 57.885 59.018 -0.272 0.000 1.665 121 C CB -1.154 26.118 27.740 -0.780 0.000 2.453 121 C HN 0.456 nan 8.230 nan 0.000 0.599 122 V N 5.988 126.036 119.914 0.222 0.000 2.888 122 V HA 0.619 4.750 4.120 0.019 0.000 0.309 122 V C -0.858 175.552 176.094 0.525 0.000 1.114 122 V CA -0.486 62.020 62.300 0.343 0.000 0.940 122 V CB 2.059 33.962 31.823 0.134 0.000 1.021 122 V HN 0.787 nan 8.190 nan 0.000 0.426 123 L N 5.048 126.558 121.223 0.478 0.000 2.342 123 L HA 0.625 4.977 4.340 0.019 0.000 0.271 123 L C 0.191 177.369 176.870 0.513 0.000 1.008 123 L CA -0.700 54.413 54.840 0.454 0.000 0.818 123 L CB 1.891 44.141 42.059 0.318 0.000 1.296 123 L HN 0.934 nan 8.230 nan 0.000 0.427 124 C N 0.528 120.126 119.300 0.496 0.000 2.563 124 C HA 0.212 4.683 4.460 0.019 0.000 0.358 124 C C 1.771 176.975 174.990 0.356 0.000 1.336 124 C CA -0.618 58.700 59.018 0.499 0.000 2.454 124 C CB 0.621 28.566 27.740 0.342 0.000 2.448 124 C HN 1.054 nan 8.230 nan 0.000 0.670 125 M N 0.456 120.249 119.600 0.323 0.000 2.086 125 M HA -0.113 4.378 4.480 0.019 0.000 0.261 125 M C 2.432 178.778 176.300 0.076 0.000 1.067 125 M CA 2.498 57.895 55.300 0.161 0.000 1.116 125 M CB -0.614 32.120 32.600 0.224 0.000 1.348 125 M HN 1.037 nan 8.290 nan 0.000 0.407 126 E N -0.281 119.983 120.200 0.108 0.000 2.049 126 E HA -0.258 4.103 4.350 0.019 0.000 0.198 126 E C 1.849 178.483 176.600 0.057 0.000 1.007 126 E CA 2.477 58.920 56.400 0.071 0.000 0.809 126 E CB -0.280 29.473 29.700 0.088 0.000 0.749 126 E HN 0.665 nan 8.360 nan 0.000 0.450 127 C N -0.027 119.338 119.300 0.109 0.000 2.446 127 C HA -0.048 4.424 4.460 0.019 0.000 0.277 127 C C 2.421 177.427 174.990 0.026 0.000 1.275 127 C CA 0.552 59.630 59.018 0.100 0.000 1.727 127 C CB -1.305 26.526 27.740 0.151 0.000 2.010 127 C HN 0.606 nan 8.230 nan 0.000 0.486 128 F N 1.622 121.491 119.950 -0.136 0.000 2.126 128 F HA -0.146 4.390 4.527 0.016 0.000 0.299 128 F C 1.894 177.515 175.800 -0.298 0.000 1.096 128 F CA 1.657 59.496 58.000 -0.269 0.000 1.255 128 F CB -0.345 38.332 39.000 -0.538 0.000 0.997 128 F HN 0.115 nan 8.300 nan 0.000 0.479 129 L N -0.469 120.577 121.223 -0.295 0.000 2.418 129 L HA 0.096 4.447 4.340 0.019 0.000 0.218 129 L C 2.194 178.892 176.870 -0.286 0.000 1.125 129 L CA 0.816 55.442 54.840 -0.356 0.000 0.835 129 L CB -0.710 41.252 42.059 -0.161 0.000 0.953 129 L HN 0.282 nan 8.230 nan 0.000 0.454 130 G N -0.933 107.743 108.800 -0.207 0.000 3.523 130 G HA2 0.169 4.140 3.960 0.019 0.000 0.270 130 G HA3 0.169 4.140 3.960 0.019 0.000 0.270 130 G C 0.317 175.110 174.900 -0.179 0.000 1.134 130 G CA 0.355 45.359 45.100 -0.160 0.000 0.825 130 G HN 0.299 nan 8.290 nan 0.000 0.534 131 S N -0.705 114.827 115.700 -0.280 0.000 2.709 131 S HA 0.478 4.960 4.470 0.019 0.000 0.302 131 S C 1.334 175.671 174.600 -0.437 0.000 1.127 131 S CA -0.564 57.458 58.200 -0.296 0.000 0.905 131 S CB 1.312 64.384 63.200 -0.213 0.000 1.151 131 S HN 0.359 nan 8.310 nan 0.000 0.510 132 I N -1.580 118.670 120.570 -0.534 0.000 3.001 132 I HA 0.054 4.235 4.170 0.019 0.000 0.268 132 I C 1.684 177.253 176.117 -0.913 0.000 1.267 132 I CA 0.691 61.618 61.300 -0.620 0.000 1.472 132 I CB -0.657 37.043 38.000 -0.500 0.000 1.089 132 I HN 0.612 nan 8.210 nan 0.000 0.468 133 H N 2.748 121.463 119.070 -0.591 0.000 2.529 133 H HA 0.045 4.611 4.556 0.017 0.000 0.277 133 H C 1.994 177.001 175.328 -0.534 0.000 0.999 133 H CA 1.045 56.789 56.048 -0.505 0.000 1.256 133 H CB -0.239 29.418 29.762 -0.176 0.000 1.402 133 H HN 0.583 nan 8.280 nan 0.000 0.566 134 R N 0.943 120.956 120.500 -0.812 0.000 2.241 134 R HA -0.085 4.266 4.340 0.019 0.000 0.224 134 R C 0.086 176.224 176.300 -0.270 0.000 1.101 134 R CA 1.342 56.915 56.100 -0.878 0.000 0.995 134 R CB -0.054 29.670 30.300 -0.960 0.000 0.870 134 R HN 0.149 nan 8.270 nan 0.000 0.463 135 D N 0.058 120.290 120.400 -0.280 0.000 2.349 135 D HA 0.095 4.747 4.640 0.019 0.000 0.214 135 D C 0.119 176.484 176.300 0.108 0.000 1.063 135 D CA 0.202 54.150 54.000 -0.087 0.000 0.847 135 D CB 0.101 40.814 40.800 -0.144 0.000 0.933 135 D HN 0.443 nan 8.370 nan 0.000 0.513 136 H N -0.338 118.833 119.070 0.168 0.000 2.530 136 H HA 0.622 5.187 4.556 0.015 0.000 0.342 136 H C 1.084 176.607 175.328 0.325 0.000 1.312 136 H CA -0.972 55.208 56.048 0.221 0.000 1.376 136 H CB 0.824 30.728 29.762 0.238 0.000 1.692 136 H HN -0.201 nan 8.280 nan 0.000 0.622 137 R N 1.368 122.095 120.500 0.378 0.000 2.351 137 R HA 0.187 4.539 4.340 0.019 0.000 0.321 137 R C -0.975 175.497 176.300 0.288 0.000 1.182 137 R CA -0.250 55.993 56.100 0.239 0.000 1.011 137 R CB -1.714 28.663 30.300 0.130 0.000 1.048 137 R HN 0.609 nan 8.270 nan 0.000 0.490 138 Y N -1.265 119.171 120.300 0.227 0.000 2.650 138 Y HA 0.827 5.387 4.550 0.016 0.000 0.331 138 Y C 0.114 176.085 175.900 0.119 0.000 1.082 138 Y CA -1.982 56.256 58.100 0.231 0.000 1.171 138 Y CB 1.742 40.434 38.460 0.386 0.000 1.326 138 Y HN 0.551 nan 8.280 nan 0.000 0.513 139 R N 2.660 123.279 120.500 0.199 0.000 2.564 139 R HA 0.406 4.757 4.340 0.019 0.000 0.284 139 R C -1.671 174.625 176.300 -0.006 0.000 1.031 139 R CA -0.963 55.139 56.100 0.004 0.000 0.904 139 R CB 1.948 32.227 30.300 -0.035 0.000 1.199 139 R HN 0.932 nan 8.270 nan 0.000 0.443 140 M N 3.907 123.432 119.600 -0.125 0.000 2.180 140 M HA 0.320 4.811 4.480 0.019 0.000 0.350 140 M C -1.127 174.990 176.300 -0.306 0.000 1.125 140 M CA 0.061 55.108 55.300 -0.421 0.000 1.031 140 M CB 1.242 33.543 32.600 -0.498 0.000 1.623 140 M HN 0.819 nan 8.290 nan 0.000 0.451 141 T N 0.966 115.316 114.554 -0.341 0.000 2.903 141 T HA 0.577 4.938 4.350 0.019 0.000 0.299 141 T C -0.339 174.201 174.700 -0.267 0.000 1.093 141 T CA -0.710 61.244 62.100 -0.243 0.000 1.002 141 T CB 1.379 70.136 68.868 -0.184 0.000 1.127 141 T HN 0.591 nan 8.240 nan 0.000 0.488 142 T N 2.424 116.861 114.554 -0.194 0.000 2.851 142 T HA 0.401 4.762 4.350 0.019 0.000 0.298 142 T C 0.554 175.144 174.700 -0.183 0.000 0.977 142 T CA -0.238 61.760 62.100 -0.171 0.000 1.126 142 T CB 0.981 69.782 68.868 -0.112 0.000 0.916 142 T HN 0.778 nan 8.240 nan 0.000 0.529 143 S N 1.765 117.339 115.700 -0.210 0.000 2.564 143 S HA 0.337 4.818 4.470 0.019 0.000 0.278 143 S C 1.552 176.088 174.600 -0.107 0.000 1.333 143 S CA -0.472 57.601 58.200 -0.212 0.000 1.048 143 S CB 0.402 63.449 63.200 -0.255 0.000 0.900 143 S HN 0.880 nan 8.310 nan 0.000 0.505 144 G N 2.191 110.937 108.800 -0.090 0.000 2.920 144 G HA2 0.463 4.434 3.960 0.019 0.000 0.208 144 G HA3 0.463 4.434 3.960 0.019 0.000 0.208 144 G C 0.756 175.639 174.900 -0.028 0.000 1.159 144 G CA 0.201 45.269 45.100 -0.053 0.000 0.784 144 G HN 1.465 nan 8.290 nan 0.000 0.535 145 G N -1.784 107.010 108.800 -0.011 0.000 2.712 145 G HA2 0.498 4.469 3.960 0.019 0.000 0.686 145 G HA3 0.498 4.469 3.960 0.019 0.000 0.686 145 G C 0.432 175.342 174.900 0.016 0.000 1.181 145 G CA -0.052 45.063 45.100 0.025 0.000 0.762 145 G HN 2.114 nan 8.290 nan 0.000 0.641 146 G N -0.455 108.355 108.800 0.017 0.000 2.725 146 G HA2 0.475 4.446 3.960 0.019 0.000 0.220 146 G HA3 0.475 4.446 3.960 0.019 0.000 0.220 146 G C 1.402 176.263 174.900 -0.065 0.000 1.357 146 G CA 1.198 46.250 45.100 -0.080 0.000 0.866 146 G HN 3.242 nan 8.290 nan 0.000 0.548 147 G N -2.310 106.308 108.800 -0.303 0.000 2.796 147 G HA2 0.351 4.322 3.960 0.019 0.000 0.226 147 G HA3 0.351 4.322 3.960 0.019 0.000 0.226 147 G C -0.352 174.184 174.900 -0.606 0.000 1.381 147 G CA 0.463 45.365 45.100 -0.330 0.000 0.867 147 G HN 1.886 nan 8.290 nan 0.000 0.552 148 F N -1.204 118.802 119.950 0.094 0.000 2.603 148 F HA 0.587 5.125 4.527 0.018 0.000 0.317 148 F C 0.894 176.630 175.800 -0.107 0.000 1.066 148 F CA -0.615 57.291 58.000 -0.156 0.000 0.941 148 F CB 1.563 40.516 39.000 -0.079 0.000 1.291 148 F HN 0.753 nan 8.300 nan 0.000 0.472 149 C N 2.338 121.553 119.300 -0.142 0.000 2.629 149 C HA 0.174 4.645 4.460 0.019 0.000 0.410 149 C C 0.951 176.046 174.990 0.176 0.000 1.339 149 C CA -0.276 58.798 59.018 0.093 0.000 1.810 149 C CB -0.810 26.920 27.740 -0.016 0.000 2.549 149 C HN 0.754 nan 8.230 nan 0.000 0.589 150 D N 3.528 124.111 120.400 0.306 0.000 2.336 150 D HA 0.052 4.703 4.640 0.019 0.000 0.228 150 D C 0.686 177.202 176.300 0.360 0.000 1.120 150 D CA 0.205 54.388 54.000 0.305 0.000 0.839 150 D CB -0.137 40.844 40.800 0.301 0.000 0.932 150 D HN 0.671 nan 8.370 nan 0.000 0.509 151 C N 0.469 119.871 119.300 0.170 0.000 2.651 151 C HA 0.393 4.864 4.460 0.019 0.000 0.410 151 C C 1.849 176.762 174.990 -0.130 0.000 1.372 151 C CA 1.192 60.213 59.018 0.004 0.000 1.707 151 C CB -1.342 26.371 27.740 -0.044 0.000 2.501 151 C HN 0.721 nan 8.230 nan 0.000 0.598 152 G N 4.749 113.390 108.800 -0.264 0.000 2.232 152 G HA2 -0.184 3.787 3.960 0.019 0.000 0.226 152 G HA3 -0.184 3.787 3.960 0.019 0.000 0.226 152 G C 0.003 174.727 174.900 -0.294 0.000 0.996 152 G CA 0.268 45.084 45.100 -0.474 0.000 0.626 152 G HN 0.771 nan 8.290 nan 0.000 0.509 153 D N 1.305 121.656 120.400 -0.082 0.000 2.348 153 D HA 0.468 5.119 4.640 0.019 0.000 0.259 153 D C 1.512 177.824 176.300 0.019 0.000 1.296 153 D CA 0.704 54.689 54.000 -0.024 0.000 0.931 153 D CB 0.826 41.625 40.800 -0.001 0.000 1.067 153 D HN 0.075 nan 8.370 nan 0.000 0.503 154 T N 2.642 117.183 114.554 -0.021 0.000 2.867 154 T HA -0.161 4.200 4.350 0.019 0.000 0.268 154 T C 1.488 176.213 174.700 0.043 0.000 1.057 154 T CA 1.070 63.185 62.100 0.025 0.000 1.136 154 T CB 0.159 69.051 68.868 0.040 0.000 0.874 154 T HN 0.396 nan 8.240 nan 0.000 0.466 155 E N 0.098 120.295 120.200 -0.006 0.000 2.358 155 E HA 0.169 4.530 4.350 0.019 0.000 0.195 155 E C 1.879 178.417 176.600 -0.103 0.000 1.010 155 E CA 0.651 57.031 56.400 -0.033 0.000 0.856 155 E CB -0.077 29.599 29.700 -0.040 0.000 0.795 155 E HN 0.456 nan 8.360 nan 0.000 0.504 156 A N -0.516 122.189 122.820 -0.193 0.000 2.178 156 A HA 0.107 4.439 4.320 0.019 0.000 0.211 156 A C -0.291 176.817 177.584 -0.793 0.000 1.157 156 A CA -0.034 51.696 52.037 -0.512 0.000 0.780 156 A CB -0.031 18.589 19.000 -0.633 0.000 0.828 156 A HN 0.240 nan 8.150 nan 0.000 0.476 157 W N -0.987 120.313 121.300 -0.000 0.000 2.883 157 W HA 0.506 5.175 4.660 0.016 0.000 0.335 157 W C 0.740 177.290 176.519 0.050 0.000 1.083 157 W CA -0.842 56.520 57.345 0.028 0.000 1.233 157 W CB 1.534 31.022 29.460 0.047 0.000 1.412 157 W HN -0.140 nan 8.180 nan 0.000 0.490 158 K N 0.753 121.332 120.400 0.299 0.000 2.155 158 K HA -0.002 4.329 4.320 0.019 0.000 0.203 158 K C 0.191 176.917 176.600 0.211 0.000 1.052 158 K CA 1.035 57.440 56.287 0.196 0.000 0.948 158 K CB 0.345 32.933 32.500 0.148 0.000 0.728 158 K HN 0.394 nan 8.250 nan 0.000 0.448 159 E N -0.870 119.508 120.200 0.297 0.000 2.408 159 E HA 0.198 4.560 4.350 0.019 0.000 0.275 159 E C -0.561 176.203 176.600 0.273 0.000 0.935 159 E CA -0.544 55.997 56.400 0.234 0.000 0.775 159 E CB 1.832 31.641 29.700 0.182 0.000 1.277 159 E HN 0.206 nan 8.360 nan 0.000 0.455 160 G N 3.480 112.358 108.800 0.129 0.000 2.386 160 G HA2 -0.187 3.785 3.960 0.019 0.000 0.295 160 G HA3 -0.187 3.785 3.960 0.019 0.000 0.295 160 G C -1.359 173.591 174.900 0.083 0.000 0.979 160 G CA 0.124 45.243 45.100 0.032 0.000 1.193 160 G HN 0.324 nan 8.290 nan 0.000 0.508 161 P HA -0.051 nan 4.420 nan 0.000 0.230 161 P C 0.121 177.251 177.300 -0.284 0.000 1.158 161 P CA 1.093 64.163 63.100 -0.051 0.000 0.769 161 P CB 0.244 31.927 31.700 -0.028 0.000 0.807 162 Y N -0.393 119.910 120.300 0.005 0.000 2.524 162 Y HA 0.361 4.922 4.550 0.018 0.000 0.344 162 Y C 1.326 177.211 175.900 -0.026 0.000 1.012 162 Y CA -1.063 57.045 58.100 0.013 0.000 1.068 162 Y CB 1.152 39.634 38.460 0.036 0.000 1.249 162 Y HN 0.008 nan 8.280 nan 0.000 0.468 163 C N -0.096 119.321 119.300 0.195 0.000 2.380 163 C HA 0.408 4.879 4.460 0.019 0.000 0.393 163 C C 1.602 176.632 174.990 0.066 0.000 1.284 163 C CA -0.548 58.517 59.018 0.078 0.000 2.033 163 C CB 1.000 28.781 27.740 0.070 0.000 2.165 163 C HN 1.037 nan 8.230 nan 0.000 0.540 164 Q N 1.268 121.059 119.800 -0.014 0.000 2.181 164 Q HA -0.208 4.144 4.340 0.019 0.000 0.205 164 Q C 1.892 177.857 176.000 -0.058 0.000 0.980 164 Q CA 2.457 58.234 55.803 -0.043 0.000 0.862 164 Q CB -0.411 28.287 28.738 -0.067 0.000 0.905 164 Q HN 0.882 nan 8.270 nan 0.000 0.429 165 K N -0.936 119.415 120.400 -0.081 0.000 2.076 165 K HA -0.120 4.211 4.320 0.019 0.000 0.204 165 K C 1.251 177.699 176.600 -0.253 0.000 1.051 165 K CA 1.385 57.550 56.287 -0.205 0.000 0.949 165 K CB -0.022 32.289 32.500 -0.315 0.000 0.726 165 K HN 0.510 nan 8.250 nan 0.000 0.443 166 H N 0.019 119.123 119.070 0.055 0.000 2.595 166 H HA 0.054 4.621 4.556 0.018 0.000 0.265 166 H C 0.329 175.698 175.328 0.067 0.000 0.953 166 H CA 0.152 56.266 56.048 0.111 0.000 1.197 166 H CB 0.350 30.229 29.762 0.195 0.000 1.438 166 H HN 0.380 nan 8.280 nan 0.000 0.531 167 E N 0.000 120.230 120.200 0.051 0.000 2.725 167 E HA 0.000 4.361 4.350 0.019 0.000 0.291 167 E CA 0.000 56.220 56.400 -0.300 0.000 0.976 167 E CB 0.000 29.595 29.700 -0.175 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440