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 3p5t_1_Q DATA FIRST_RESID 82 DATA SEQUENCE ALYIGNLTWW TTDEDLTEAV HSLGVNDILE IKFFENRANG QSKGFALVGV DATA SEQUENCE GSEASSKKLM DLLPKRELHG QNPVVTPSNK 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 82 A HA 0.000 nan 4.320 nan 0.000 0.244 82 A C 0.000 177.504 177.584 -0.133 0.000 1.274 82 A CA 0.000 51.970 52.037 -0.112 0.000 0.836 82 A CB 0.000 18.913 19.000 -0.145 0.000 0.831 83 L N 0.052 121.172 121.223 -0.171 0.000 2.303 83 L HA 0.701 5.041 4.340 0.000 0.000 0.256 83 L C -1.226 175.505 176.870 -0.232 0.000 1.034 83 L CA -0.574 54.187 54.840 -0.133 0.000 0.832 83 L CB 1.411 43.438 42.059 -0.054 0.000 1.403 83 L HN 0.675 nan 8.230 nan 0.000 0.419 84 Y N 1.602 121.897 120.300 -0.008 0.000 2.334 84 Y HA 0.585 5.135 4.550 0.000 0.000 0.336 84 Y C -0.154 175.740 175.900 -0.010 0.000 0.960 84 Y CA -0.241 57.859 58.100 -0.000 0.000 1.164 84 Y CB 1.204 39.630 38.460 -0.057 0.000 1.155 84 Y HN 0.265 nan 8.280 nan 0.000 0.478 85 I N 3.610 124.259 120.570 0.132 0.000 2.336 85 I HA 0.632 4.802 4.170 0.000 0.000 0.292 85 I C 0.602 176.795 176.117 0.126 0.000 0.991 85 I CA -0.128 61.218 61.300 0.077 0.000 1.227 85 I CB 1.271 39.277 38.000 0.010 0.000 1.366 85 I HN 0.743 nan 8.210 nan 0.000 0.466 86 G N 3.089 111.947 108.800 0.098 0.000 3.086 86 G HA2 0.276 4.236 3.960 0.000 0.000 0.282 86 G HA3 0.276 4.236 3.960 0.000 0.000 0.282 86 G C -0.205 174.742 174.900 0.080 0.000 1.343 86 G CA -0.720 44.458 45.100 0.129 0.000 0.895 86 G HN 0.626 nan 8.290 nan 0.000 0.557 87 N N -1.426 117.320 118.700 0.077 0.000 2.725 87 N HA -0.162 4.578 4.740 0.000 0.000 0.251 87 N C -0.333 175.187 175.510 0.015 0.000 1.031 87 N CA 0.686 53.759 53.050 0.038 0.000 0.720 87 N CB -1.464 37.028 38.487 0.008 0.000 0.930 87 N HN 0.509 nan 8.380 nan 0.000 0.543 88 L N -0.759 120.484 121.223 0.033 0.000 2.358 88 L HA 0.558 4.898 4.340 0.000 0.000 0.268 88 L C 1.378 178.143 176.870 -0.176 0.000 1.032 88 L CA -0.693 54.119 54.840 -0.046 0.000 0.805 88 L CB 1.192 43.273 42.059 0.036 0.000 1.253 88 L HN 0.278 nan 8.230 nan 0.000 0.452 89 T N -3.496 110.781 114.554 -0.462 0.000 2.828 89 T HA 0.065 4.415 4.350 0.000 0.000 0.290 89 T C 0.930 175.232 174.700 -0.664 0.000 1.019 89 T CA -0.629 60.911 62.100 -0.933 0.000 1.031 89 T CB 0.695 68.275 68.868 -2.147 0.000 1.001 89 T HN 0.780 nan 8.240 nan 0.000 0.531 90 W N 0.276 121.326 121.300 -0.416 0.000 3.077 90 W HA 0.175 4.835 4.660 0.001 0.000 0.245 90 W C 0.193 176.687 176.519 -0.041 0.000 1.316 90 W CA -0.773 56.499 57.345 -0.121 0.000 1.537 90 W CB -1.020 28.457 29.460 0.028 0.000 1.131 90 W HN 0.911 nan 8.180 nan 0.000 0.695 91 W N 1.396 122.480 121.300 -0.360 0.000 2.771 91 W HA 0.512 5.172 4.660 0.000 0.000 0.412 91 W C -0.647 175.621 176.519 -0.418 0.000 0.965 91 W CA -1.097 56.029 57.345 -0.365 0.000 2.045 91 W CB -0.857 28.250 29.460 -0.588 0.000 1.176 91 W HN -0.422 nan 8.180 nan 0.000 0.634 92 T N 2.389 116.692 114.554 -0.418 0.000 2.743 92 T HA 0.358 4.709 4.350 0.000 0.000 0.293 92 T C 0.661 175.349 174.700 -0.020 0.000 0.945 92 T CA 0.111 62.093 62.100 -0.197 0.000 1.030 92 T CB 1.237 70.045 68.868 -0.101 0.000 0.912 92 T HN 0.212 nan 8.240 nan 0.000 0.483 93 T N -0.361 114.234 114.554 0.069 0.000 2.923 93 T HA 0.307 4.657 4.350 0.000 0.000 0.281 93 T C 1.175 175.998 174.700 0.206 0.000 0.995 93 T CA -0.778 61.342 62.100 0.035 0.000 0.985 93 T CB 1.040 69.932 68.868 0.040 0.000 1.114 93 T HN 0.463 nan 8.240 nan 0.000 0.548 94 D N 0.058 120.580 120.400 0.202 0.000 2.144 94 D HA -0.148 4.493 4.640 0.000 0.000 0.199 94 D C 1.563 177.949 176.300 0.143 0.000 0.984 94 D CA 1.237 55.391 54.000 0.257 0.000 0.834 94 D CB -0.503 40.422 40.800 0.208 0.000 0.955 94 D HN 0.803 nan 8.370 nan 0.000 0.465 95 E N 0.613 120.880 120.200 0.112 0.000 2.023 95 E HA -0.191 4.159 4.350 0.000 0.000 0.196 95 E C 1.722 178.382 176.600 0.101 0.000 1.003 95 E CA 1.459 57.916 56.400 0.095 0.000 0.809 95 E CB -0.071 29.681 29.700 0.085 0.000 0.755 95 E HN 0.203 nan 8.360 nan 0.000 0.449 96 D N 0.470 120.947 120.400 0.128 0.000 2.191 96 D HA -0.203 4.438 4.640 0.000 0.000 0.195 96 D C 1.948 178.308 176.300 0.099 0.000 1.003 96 D CA 1.049 55.131 54.000 0.136 0.000 0.867 96 D CB -0.207 40.725 40.800 0.219 0.000 0.926 96 D HN 0.167 nan 8.370 nan 0.000 0.450 97 L N -0.041 121.244 121.223 0.104 0.000 2.022 97 L HA -0.089 4.251 4.340 0.000 0.000 0.204 97 L C 2.481 179.343 176.870 -0.014 0.000 1.076 97 L CA 1.207 56.076 54.840 0.049 0.000 0.749 97 L CB -0.884 41.203 42.059 0.047 0.000 0.903 97 L HN -0.040 nan 8.230 nan 0.000 0.439 98 T N -0.054 114.483 114.554 -0.030 0.000 2.755 98 T HA -0.300 4.051 4.350 0.000 0.000 0.266 98 T C 1.965 176.620 174.700 -0.075 0.000 1.041 98 T CA 2.008 64.027 62.100 -0.136 0.000 1.147 98 T CB -0.449 68.402 68.868 -0.029 0.000 0.847 98 T HN 0.627 nan 8.240 nan 0.000 0.478 99 E N 0.817 121.041 120.200 0.040 0.000 2.042 99 E HA 0.326 4.677 4.350 0.000 0.000 0.189 99 E C 2.407 179.041 176.600 0.057 0.000 0.974 99 E CA 1.109 57.562 56.400 0.087 0.000 0.806 99 E CB -1.115 28.628 29.700 0.073 0.000 0.769 99 E HN 0.599 nan 8.360 nan 0.000 0.451 100 A N 0.405 123.240 122.820 0.025 0.000 1.940 100 A HA 0.009 4.329 4.320 0.000 0.000 0.219 100 A C 2.662 180.248 177.584 0.002 0.000 1.176 100 A CA 1.845 53.890 52.037 0.014 0.000 0.631 100 A CB -0.490 18.515 19.000 0.009 0.000 0.814 100 A HN 0.426 nan 8.150 nan 0.000 0.446 101 V N -1.028 118.863 119.914 -0.038 0.000 2.488 101 V HA -0.201 3.920 4.120 0.000 0.000 0.246 101 V C 2.192 178.268 176.094 -0.029 0.000 1.046 101 V CA 2.033 64.291 62.300 -0.070 0.000 1.053 101 V CB -0.973 30.761 31.823 -0.147 0.000 0.679 101 V HN 0.742 nan 8.190 nan 0.000 0.458 102 H N 0.129 119.205 119.070 0.010 0.000 2.428 102 H HA -0.085 4.471 4.556 0.000 0.000 0.296 102 H C 2.361 177.693 175.328 0.006 0.000 1.062 102 H CA 1.246 57.299 56.048 0.008 0.000 1.350 102 H CB 0.154 29.922 29.762 0.010 0.000 1.403 102 H HN 0.555 nan 8.280 nan 0.000 0.533 103 S N 0.305 116.078 115.700 0.123 0.000 2.607 103 S HA -0.003 4.467 4.470 0.000 0.000 0.224 103 S C 1.388 176.015 174.600 0.045 0.000 0.969 103 S CA 0.351 58.592 58.200 0.068 0.000 0.927 103 S CB -0.109 63.119 63.200 0.047 0.000 0.772 103 S HN 0.337 nan 8.310 nan 0.000 0.533 104 L N 0.659 121.909 121.223 0.045 0.000 2.667 104 L HA 0.431 4.771 4.340 0.000 0.000 0.232 104 L C 1.578 178.468 176.870 0.034 0.000 1.138 104 L CA 0.259 55.116 54.840 0.029 0.000 0.921 104 L CB 0.019 42.088 42.059 0.017 0.000 1.180 104 L HN 0.531 nan 8.230 nan 0.000 0.487 105 G N 0.292 109.123 108.800 0.051 0.000 2.141 105 G HA2 -0.225 3.735 3.960 0.000 0.000 0.231 105 G HA3 -0.225 3.735 3.960 0.000 0.000 0.231 105 G C 0.083 175.017 174.900 0.058 0.000 0.984 105 G CA -0.093 45.035 45.100 0.047 0.000 0.660 105 G HN 0.076 nan 8.290 nan 0.000 0.525 106 V N 0.618 120.579 119.914 0.079 0.000 2.339 106 V HA 0.590 4.711 4.120 0.000 0.000 0.261 106 V C 1.113 177.322 176.094 0.192 0.000 1.058 106 V CA 0.690 63.039 62.300 0.082 0.000 0.897 106 V CB 0.369 32.209 31.823 0.027 0.000 1.052 106 V HN 0.681 nan 8.190 nan 0.000 0.480 107 N N 1.573 120.361 118.700 0.146 0.000 2.230 107 N HA 0.182 4.922 4.740 0.000 0.000 0.202 107 N C 0.960 176.545 175.510 0.125 0.000 1.119 107 N CA 0.669 53.819 53.050 0.167 0.000 0.851 107 N CB 0.156 38.678 38.487 0.058 0.000 0.990 107 N HN 0.834 nan 8.380 nan 0.000 0.497 108 D N -0.227 120.223 120.400 0.082 0.000 2.369 108 D HA 0.308 4.948 4.640 0.000 0.000 0.211 108 D C 0.681 176.997 176.300 0.028 0.000 1.077 108 D CA -0.255 53.771 54.000 0.044 0.000 0.842 108 D CB -0.212 40.602 40.800 0.024 0.000 0.947 108 D HN 0.701 nan 8.370 nan 0.000 0.509 109 I N 0.341 120.924 120.570 0.022 0.000 2.598 109 I HA 0.221 4.391 4.170 0.000 0.000 0.284 109 I C 0.935 177.048 176.117 -0.005 0.000 1.140 109 I CA -0.228 61.059 61.300 -0.021 0.000 1.420 109 I CB 1.249 39.195 38.000 -0.091 0.000 1.387 109 I HN 0.190 nan 8.210 nan 0.000 0.553 110 L N 7.240 128.453 121.223 -0.017 0.000 2.228 110 L HA 0.282 4.622 4.340 0.000 0.000 0.196 110 L C 0.430 177.293 176.870 -0.011 0.000 1.162 110 L CA 0.358 55.193 54.840 -0.008 0.000 0.801 110 L CB 0.128 42.181 42.059 -0.011 0.000 0.983 110 L HN 0.768 nan 8.230 nan 0.000 0.471 111 E N 0.555 120.740 120.200 -0.025 0.000 2.367 111 E HA 0.449 4.799 4.350 0.000 0.000 0.273 111 E C -0.979 175.593 176.600 -0.046 0.000 0.903 111 E CA -0.754 55.631 56.400 -0.025 0.000 0.764 111 E CB 2.746 32.435 29.700 -0.019 0.000 1.252 111 E HN 0.351 nan 8.360 nan 0.000 0.446 112 I N -1.009 119.535 120.570 -0.043 0.000 2.619 112 I HA 0.613 4.783 4.170 0.000 0.000 0.292 112 I C -1.633 174.439 176.117 -0.076 0.000 1.100 112 I CA -0.720 60.532 61.300 -0.081 0.000 1.043 112 I CB 2.219 40.165 38.000 -0.089 0.000 1.239 112 I HN 0.417 nan 8.210 nan 0.000 0.420 113 K N 6.496 126.808 120.400 -0.146 0.000 2.376 113 K HA 0.555 4.876 4.320 0.000 0.000 0.257 113 K C -1.928 174.517 176.600 -0.258 0.000 0.939 113 K CA -0.337 55.850 56.287 -0.166 0.000 0.809 113 K CB 1.317 33.671 32.500 -0.243 0.000 1.121 113 K HN 0.585 nan 8.250 nan 0.000 0.425 114 F N 2.451 122.289 119.950 -0.187 0.000 2.377 114 F HA 0.558 5.085 4.527 0.000 0.000 0.328 114 F C 0.307 175.905 175.800 -0.336 0.000 1.094 114 F CA -0.830 57.084 58.000 -0.145 0.000 1.093 114 F CB 1.032 39.986 39.000 -0.077 0.000 1.214 114 F HN 0.557 nan 8.300 nan 0.000 0.518 115 F N 1.619 121.522 119.950 -0.078 0.000 2.391 115 F HA 0.362 4.889 4.527 0.001 0.000 0.359 115 F C -0.076 175.633 175.800 -0.151 0.000 1.122 115 F CA -0.461 57.414 58.000 -0.208 0.000 1.120 115 F CB 0.805 39.462 39.000 -0.572 0.000 1.142 115 F HN 0.390 nan 8.300 nan 0.000 0.483 116 E N 1.386 121.607 120.200 0.035 0.000 2.227 116 E HA 0.172 4.522 4.350 0.000 0.000 0.268 116 E C -0.754 175.860 176.600 0.024 0.000 0.907 116 E CA -1.035 55.376 56.400 0.019 0.000 0.786 116 E CB 1.486 31.183 29.700 -0.005 0.000 1.191 116 E HN 0.506 nan 8.360 nan 0.000 0.411 117 N N 1.943 120.650 118.700 0.011 0.000 2.416 117 N HA -0.054 4.686 4.740 0.000 0.000 0.271 117 N C 0.873 176.381 175.510 -0.004 0.000 1.245 117 N CA -0.009 53.045 53.050 0.006 0.000 0.940 117 N CB 0.446 38.924 38.487 -0.014 0.000 1.175 117 N HN 0.384 nan 8.380 nan 0.000 0.483 118 R N 3.370 123.873 120.500 0.006 0.000 2.316 118 R HA -0.060 4.280 4.340 0.000 0.000 0.202 118 R C 1.119 177.414 176.300 -0.009 0.000 1.029 118 R CA 1.032 57.132 56.100 -0.001 0.000 1.018 118 R CB 0.066 30.370 30.300 0.007 0.000 0.888 118 R HN 0.651 nan 8.270 nan 0.000 0.471 119 A N 0.713 123.526 122.820 -0.013 0.000 2.169 119 A HA -0.024 4.296 4.320 0.000 0.000 0.210 119 A C 1.222 178.790 177.584 -0.027 0.000 1.168 119 A CA 0.645 52.672 52.037 -0.017 0.000 0.813 119 A CB 0.079 19.069 19.000 -0.015 0.000 0.861 119 A HN 0.607 nan 8.150 nan 0.000 0.481 120 N N -3.577 115.101 118.700 -0.036 0.000 2.218 120 N HA 0.251 4.991 4.740 0.000 0.000 0.224 120 N C 0.961 176.437 175.510 -0.056 0.000 1.248 120 N CA 1.433 54.453 53.050 -0.050 0.000 0.875 120 N CB 0.298 38.744 38.487 -0.068 0.000 1.165 120 N HN 0.675 nan 8.380 nan 0.000 0.485 121 G N 0.047 108.818 108.800 -0.049 0.000 2.316 121 G HA2 -0.242 3.718 3.960 0.000 0.000 0.203 121 G HA3 -0.242 3.718 3.960 0.000 0.000 0.203 121 G C -0.339 174.532 174.900 -0.049 0.000 0.999 121 G CA 0.035 45.108 45.100 -0.046 0.000 0.649 121 G HN 0.535 nan 8.290 nan 0.000 0.489 122 Q N 1.902 121.662 119.800 -0.066 0.000 2.337 122 Q HA 0.469 4.809 4.340 0.000 0.000 0.270 122 Q C 1.031 177.023 176.000 -0.012 0.000 1.002 122 Q CA 0.515 56.275 55.803 -0.071 0.000 0.888 122 Q CB 0.555 29.197 28.738 -0.159 0.000 1.222 122 Q HN 0.728 nan 8.270 nan 0.000 0.400 123 S N 3.124 118.846 115.700 0.037 0.000 2.564 123 S HA 0.099 4.569 4.470 0.000 0.000 0.278 123 S C 0.484 175.142 174.600 0.096 0.000 1.333 123 S CA -0.273 57.966 58.200 0.065 0.000 1.048 123 S CB 1.206 64.434 63.200 0.046 0.000 0.900 123 S HN 0.746 nan 8.310 nan 0.000 0.505 124 K N 1.984 122.406 120.400 0.037 0.000 2.305 124 K HA 0.193 4.513 4.320 0.000 0.000 0.199 124 K C 1.402 178.063 176.600 0.101 0.000 1.047 124 K CA 0.715 57.014 56.287 0.020 0.000 0.976 124 K CB -0.126 32.325 32.500 -0.082 0.000 0.765 124 K HN 1.020 nan 8.250 nan 0.000 0.474 125 G N 0.457 109.316 108.800 0.099 0.000 2.425 125 G HA2 -0.123 3.837 3.960 0.000 0.000 0.177 125 G HA3 -0.123 3.837 3.960 0.000 0.000 0.177 125 G C -0.158 174.908 174.900 0.277 0.000 0.999 125 G CA -0.247 44.971 45.100 0.197 0.000 0.723 125 G HN 0.238 nan 8.290 nan 0.000 0.491 126 F N -0.501 119.550 119.950 0.168 0.000 2.650 126 F HA 0.963 5.490 4.527 0.000 0.000 0.320 126 F C -0.163 175.723 175.800 0.143 0.000 1.091 126 F CA -1.409 56.653 58.000 0.104 0.000 0.962 126 F CB 1.264 40.276 39.000 0.018 0.000 1.363 126 F HN 0.782 nan 8.300 nan 0.000 0.482 127 A N 0.993 123.947 122.820 0.223 0.000 2.602 127 A HA 0.744 5.065 4.320 0.000 0.000 0.290 127 A C -2.385 175.323 177.584 0.207 0.000 1.114 127 A CA -0.793 51.283 52.037 0.065 0.000 0.683 127 A CB 1.737 20.287 19.000 -0.750 0.000 1.281 127 A HN 1.190 nan 8.150 nan 0.000 0.416 128 L N 1.589 122.901 121.223 0.148 0.000 2.283 128 L HA 0.612 4.952 4.340 0.000 0.000 0.281 128 L C -1.147 175.633 176.870 -0.151 0.000 1.033 128 L CA -0.255 54.540 54.840 -0.075 0.000 0.848 128 L CB 0.980 43.026 42.059 -0.022 0.000 1.226 128 L HN 0.400 nan 8.230 nan 0.000 0.429 129 V N 4.395 124.212 119.914 -0.163 0.000 2.406 129 V HA 0.513 4.634 4.120 0.000 0.000 0.272 129 V C 0.956 176.978 176.094 -0.121 0.000 1.043 129 V CA -0.231 61.989 62.300 -0.133 0.000 0.915 129 V CB 1.110 32.864 31.823 -0.115 0.000 0.988 129 V HN 0.849 nan 8.190 nan 0.000 0.466 130 G N 4.123 112.865 108.800 -0.096 0.000 2.404 130 G HA2 0.487 4.447 3.960 0.000 0.000 0.316 130 G HA3 0.487 4.447 3.960 0.000 0.000 0.316 130 G C -0.663 174.204 174.900 -0.055 0.000 1.074 130 G CA -0.189 44.865 45.100 -0.076 0.000 0.989 130 G HN 0.536 nan 8.290 nan 0.000 0.430 131 V N 2.465 122.349 119.914 -0.050 0.000 2.834 131 V HA 0.723 4.843 4.120 0.000 0.000 0.313 131 V C 1.268 177.349 176.094 -0.022 0.000 1.060 131 V CA 0.196 62.475 62.300 -0.035 0.000 0.989 131 V CB 2.095 33.897 31.823 -0.035 0.000 1.041 131 V HN 0.668 nan 8.190 nan 0.000 0.459 132 G N 2.171 110.964 108.800 -0.011 0.000 3.088 132 G HA2 0.304 4.265 3.960 0.000 0.000 0.217 132 G HA3 0.304 4.265 3.960 0.000 0.000 0.217 132 G C 0.161 175.059 174.900 -0.003 0.000 1.159 132 G CA 0.696 45.793 45.100 -0.005 0.000 0.760 132 G HN 1.023 nan 8.290 nan 0.000 0.550 133 S N -1.367 114.331 115.700 -0.004 0.000 2.543 133 S HA 0.365 4.835 4.470 0.000 0.000 0.271 133 S C 0.193 174.791 174.600 -0.004 0.000 1.148 133 S CA -0.601 57.598 58.200 -0.002 0.000 0.914 133 S CB 2.083 65.284 63.200 0.002 0.000 1.096 133 S HN -0.079 nan 8.310 nan 0.000 0.471 134 E N 1.435 121.633 120.200 -0.004 0.000 2.331 134 E HA -0.142 4.209 4.350 0.000 0.000 0.199 134 E C 1.974 178.572 176.600 -0.003 0.000 1.008 134 E CA 1.289 57.687 56.400 -0.004 0.000 0.843 134 E CB -0.257 29.441 29.700 -0.003 0.000 0.761 134 E HN 0.778 nan 8.360 nan 0.000 0.507 135 A N 0.810 123.630 122.820 -0.001 0.000 1.841 135 A HA -0.146 4.175 4.320 0.000 0.000 0.214 135 A C 2.452 180.036 177.584 0.001 0.000 1.195 135 A CA 1.690 53.727 52.037 0.001 0.000 0.611 135 A CB -0.552 18.450 19.000 0.003 0.000 0.835 135 A HN 0.216 nan 8.150 nan 0.000 0.443 136 S N 0.400 116.101 115.700 0.002 0.000 2.387 136 S HA -0.151 4.319 4.470 0.000 0.000 0.230 136 S C 2.422 177.019 174.600 -0.006 0.000 1.035 136 S CA 1.723 59.923 58.200 0.001 0.000 1.014 136 S CB -0.715 62.485 63.200 0.000 0.000 0.836 136 S HN 0.881 nan 8.310 nan 0.000 0.466 137 S N 1.540 117.235 115.700 -0.008 0.000 2.383 137 S HA -0.026 4.445 4.470 0.000 0.000 0.227 137 S C 2.034 176.630 174.600 -0.007 0.000 1.026 137 S CA 1.847 60.040 58.200 -0.011 0.000 0.981 137 S CB -0.818 62.375 63.200 -0.011 0.000 0.818 137 S HN 0.622 nan 8.310 nan 0.000 0.472 138 K N 1.102 121.500 120.400 -0.004 0.000 2.103 138 K HA 0.049 4.369 4.320 0.000 0.000 0.204 138 K C 2.264 178.863 176.600 -0.002 0.000 1.052 138 K CA 1.676 57.962 56.287 -0.002 0.000 0.945 138 K CB -1.113 31.386 32.500 -0.001 0.000 0.722 138 K HN 0.409 nan 8.250 nan 0.000 0.443 139 K N 0.237 120.636 120.400 -0.001 0.000 2.057 139 K HA 0.047 4.367 4.320 0.000 0.000 0.207 139 K C 2.353 178.952 176.600 -0.001 0.000 1.049 139 K CA 1.466 57.754 56.287 0.001 0.000 0.931 139 K CB -0.701 31.801 32.500 0.004 0.000 0.714 139 K HN 0.539 nan 8.250 nan 0.000 0.440 140 L N -0.126 121.094 121.223 -0.005 0.000 2.044 140 L HA -0.074 4.266 4.340 0.000 0.000 0.205 140 L C 2.884 179.751 176.870 -0.005 0.000 1.075 140 L CA 1.348 56.183 54.840 -0.008 0.000 0.747 140 L CB -0.448 41.602 42.059 -0.015 0.000 0.903 140 L HN 0.264 nan 8.230 nan 0.000 0.435 141 M N -0.345 119.252 119.600 -0.005 0.000 2.144 141 M HA -0.243 4.238 4.480 0.000 0.000 0.260 141 M C 1.733 178.032 176.300 -0.002 0.000 1.067 141 M CA 1.800 57.098 55.300 -0.003 0.000 1.095 141 M CB -0.944 31.654 32.600 -0.002 0.000 1.365 141 M HN 0.256 nan 8.290 nan 0.000 0.406 142 D N -0.241 120.158 120.400 -0.002 0.000 2.113 142 D HA -0.008 4.632 4.640 0.000 0.000 0.206 142 D C 2.100 178.399 176.300 -0.001 0.000 0.979 142 D CA 1.740 55.740 54.000 -0.001 0.000 0.862 142 D CB -0.364 40.436 40.800 -0.001 0.000 1.013 142 D HN 0.296 nan 8.370 nan 0.000 0.455 143 L N 0.144 121.366 121.223 -0.000 0.000 2.416 143 L HA 0.295 4.636 4.340 0.000 0.000 0.216 143 L C 2.255 179.125 176.870 -0.000 0.000 1.098 143 L CA 0.493 55.333 54.840 0.000 0.000 0.840 143 L CB -1.327 40.733 42.059 0.002 0.000 0.981 143 L HN 0.054 nan 8.230 nan 0.000 0.462 144 L N 0.376 121.599 121.223 -0.001 0.000 2.012 144 L HA -0.043 4.298 4.340 0.000 0.000 0.210 144 L C -0.147 176.723 176.870 -0.001 0.000 1.073 144 L CA 2.432 57.271 54.840 -0.002 0.000 0.748 144 L CB -1.311 40.746 42.059 -0.004 0.000 0.891 144 L HN 0.266 nan 8.230 nan 0.000 0.431 145 P HA -0.078 nan 4.420 nan 0.000 0.236 145 P C 1.065 178.364 177.300 -0.002 0.000 1.172 145 P CA 1.635 64.734 63.100 -0.001 0.000 0.759 145 P CB -0.234 31.464 31.700 -0.003 0.000 0.843 146 K N -0.774 119.626 120.400 -0.001 0.000 2.190 146 K HA 0.103 4.423 4.320 0.000 0.000 0.202 146 K C 1.377 177.976 176.600 -0.001 0.000 1.045 146 K CA 0.504 56.790 56.287 -0.001 0.000 0.976 146 K CB -0.504 31.996 32.500 -0.000 0.000 0.849 146 K HN -0.043 nan 8.250 nan 0.000 0.468 147 R N 1.380 121.879 120.500 -0.001 0.000 2.441 147 R HA 0.328 4.669 4.340 0.000 0.000 0.284 147 R C -0.535 175.762 176.300 -0.004 0.000 1.070 147 R CA -0.489 55.610 56.100 -0.003 0.000 1.047 147 R CB 0.757 31.055 30.300 -0.002 0.000 1.016 147 R HN 0.735 nan 8.270 nan 0.000 0.477 148 E N 1.348 121.544 120.200 -0.007 0.000 2.283 148 E HA 0.336 4.686 4.350 0.000 0.000 0.278 148 E C -0.449 176.141 176.600 -0.018 0.000 1.027 148 E CA -0.287 56.109 56.400 -0.008 0.000 0.843 148 E CB 0.965 30.662 29.700 -0.006 0.000 1.062 148 E HN 0.312 nan 8.360 nan 0.000 0.401 149 L N 3.740 124.958 121.223 -0.008 0.000 2.333 149 L HA 0.293 4.633 4.340 0.000 0.000 0.280 149 L C 0.049 176.942 176.870 0.039 0.000 1.004 149 L CA -0.769 54.065 54.840 -0.010 0.000 0.820 149 L CB 1.083 43.167 42.059 0.041 0.000 1.247 149 L HN 0.713 nan 8.230 nan 0.000 0.416 150 H N 2.752 121.821 119.070 -0.001 0.000 2.529 150 H HA -0.214 4.342 4.556 0.000 0.000 0.319 150 H C 1.216 176.558 175.328 0.023 0.000 1.072 150 H CA 0.882 56.958 56.048 0.046 0.000 1.126 150 H CB -0.800 28.976 29.762 0.023 0.000 1.474 150 H HN 1.101 nan 8.280 nan 0.000 0.406 151 G N 0.283 109.127 108.800 0.074 0.000 2.137 151 G HA2 -0.267 3.694 3.960 0.000 0.000 0.237 151 G HA3 -0.267 3.694 3.960 0.000 0.000 0.237 151 G C -0.099 174.817 174.900 0.027 0.000 1.002 151 G CA 0.443 45.576 45.100 0.056 0.000 0.702 151 G HN 0.589 nan 8.290 nan 0.000 0.515 152 Q N -0.823 118.982 119.800 0.009 0.000 2.295 152 Q HA 0.298 4.638 4.340 0.000 0.000 0.268 152 Q C -0.813 175.183 176.000 -0.007 0.000 1.010 152 Q CA -0.747 55.051 55.803 -0.008 0.000 0.856 152 Q CB 1.239 29.954 28.738 -0.039 0.000 1.349 152 Q HN 0.382 nan 8.270 nan 0.000 0.412 153 N N 3.862 122.560 118.700 -0.004 0.000 2.470 153 N HA 0.231 4.971 4.740 0.000 0.000 0.268 153 N C -2.359 173.149 175.510 -0.002 0.000 1.136 153 N CA -0.999 52.049 53.050 -0.003 0.000 0.961 153 N CB 0.619 39.105 38.487 -0.002 0.000 1.067 153 N HN 0.215 nan 8.380 nan 0.000 0.468 154 P HA 0.022 nan 4.420 nan 0.000 0.272 154 P C -0.686 176.616 177.300 0.004 0.000 1.254 154 P CA -0.176 62.928 63.100 0.007 0.000 0.795 154 P CB 0.715 32.422 31.700 0.012 0.000 1.022 155 V N 0.609 120.527 119.914 0.007 0.000 2.531 155 V HA 0.265 4.385 4.120 0.000 0.000 0.301 155 V C 0.168 176.266 176.094 0.007 0.000 1.034 155 V CA -0.679 61.620 62.300 -0.002 0.000 0.865 155 V CB 1.992 33.805 31.823 -0.016 0.000 0.995 155 V HN 0.226 nan 8.190 nan 0.000 0.424 156 V N 3.251 123.169 119.914 0.006 0.000 2.547 156 V HA 0.871 4.991 4.120 0.000 0.000 0.299 156 V C 0.111 176.215 176.094 0.016 0.000 1.040 156 V CA -0.344 61.966 62.300 0.017 0.000 0.913 156 V CB 1.822 33.650 31.823 0.008 0.000 0.992 156 V HN 0.989 nan 8.190 nan 0.000 0.449 157 T N 4.122 118.700 114.554 0.041 0.000 2.982 157 T HA 0.600 4.950 4.350 0.000 0.000 0.321 157 T C -3.197 171.554 174.700 0.084 0.000 1.229 157 T CA -1.517 60.607 62.100 0.040 0.000 1.044 157 T CB 2.653 71.526 68.868 0.008 0.000 1.184 157 T HN 0.508 nan 8.240 nan 0.000 0.477 158 P HA 0.300 nan 4.420 nan 0.000 0.279 158 P C 0.953 178.323 177.300 0.118 0.000 1.252 158 P CA -0.339 62.797 63.100 0.060 0.000 0.811 158 P CB 1.140 32.857 31.700 0.028 0.000 1.035 159 S N 1.919 117.661 115.700 0.071 0.000 2.381 159 S HA -0.304 4.167 4.470 0.000 0.000 0.230 159 S C 1.937 176.622 174.600 0.141 0.000 1.052 159 S CA 2.327 60.585 58.200 0.096 0.000 1.068 159 S CB -1.688 61.512 63.200 -0.001 0.000 0.918 159 S HN 0.697 nan 8.310 nan 0.000 0.448 160 N N 0.666 119.409 118.700 0.073 0.000 2.609 160 N HA 0.105 4.845 4.740 0.000 0.000 0.190 160 N C 0.574 176.107 175.510 0.040 0.000 1.157 160 N CA 1.288 54.367 53.050 0.049 0.000 0.918 160 N CB -0.672 37.831 38.487 0.026 0.000 0.978 160 N HN 0.704 nan 8.380 nan 0.000 0.448 161 K N 0.000 120.433 120.400 0.056 0.000 2.780 161 K HA 0.000 4.320 4.320 0.000 0.000 0.191 161 K CA 0.000 56.293 56.287 0.009 0.000 0.838 161 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 161 K HN 0.000 nan 8.250 nan 0.000 0.543