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 2agl_1_D DATA FIRST_RESID 71 DATA SEQUENCE EVNScDYWRH cAVDGFLcSc cGGTTTTcPP GSTPSPISXI GTcHNPHDGK DATA SEQUENCE DYLISYHDcc GKTAcGRcQc NTQTRERPGY EFFLHNDVNW cMANENSTFH DATA SEQUENCE cTTSVLVGL 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 71 E HA 0.000 nan 4.350 nan 0.000 0.291 71 E C 0.000 176.482 176.600 -0.197 0.000 1.382 71 E CA 0.000 56.368 56.400 -0.052 0.000 0.976 71 E CB 0.000 29.713 29.700 0.022 0.000 0.812 72 V N 0.070 119.754 119.914 -0.383 0.000 2.913 72 V HA 0.061 -22.603 4.120 -44.640 0.000 0.260 72 V C 1.137 177.212 176.094 -0.032 0.000 1.098 72 V CA 1.633 63.618 62.300 -0.525 0.000 1.121 72 V CB -0.661 30.864 31.823 -0.496 0.000 0.714 72 V HN 0.135 nan 8.190 nan 0.000 0.487 73 N N 0.862 119.554 118.700 -0.013 0.000 2.383 73 N HA 0.140 -21.904 4.740 -44.640 0.000 0.192 73 N C 0.637 176.193 175.510 0.077 0.000 1.141 73 N CA 0.715 53.789 53.050 0.040 0.000 0.851 73 N CB 0.354 38.846 38.487 0.008 0.000 0.976 73 N HN 0.590 nan 8.380 nan 0.000 0.465 74 S N -0.665 115.109 115.700 0.124 0.000 2.541 74 S HA 0.185 -22.130 4.470 -44.640 0.000 0.283 74 S C 1.427 176.173 174.600 0.243 0.000 1.196 74 S CA -0.693 57.595 58.200 0.147 0.000 1.062 74 S CB 0.694 63.974 63.200 0.133 0.000 1.009 74 S HN 0.299 nan 8.310 nan 0.000 0.502 75 c N 2.669 121.369 118.600 0.167 0.000 2.410 75 c HA -0.022 -22.237 4.570 -44.640 0.000 0.281 75 c C 1.696 175.907 174.090 0.201 0.000 1.318 75 c CA 0.394 56.822 56.329 0.166 0.000 1.776 75 c CB -1.129 41.428 42.510 0.078 0.000 1.942 75 c HN 0.811 nan 8.230 nan 0.000 0.508 76 D N -1.124 119.384 120.400 0.180 0.000 2.340 76 D HA 0.033 -22.111 4.640 -44.640 0.000 0.220 76 D C 0.439 176.856 176.300 0.195 0.000 1.039 76 D CA 0.004 54.099 54.000 0.159 0.000 0.866 76 D CB -0.341 40.532 40.800 0.120 0.000 0.913 76 D HN 0.652 nan 8.370 nan 0.000 0.523 77 Y N 1.916 122.265 120.300 0.083 0.000 2.712 77 Y HA -0.130 -22.366 4.550 -44.643 0.000 0.333 77 Y C 1.774 177.629 175.900 -0.075 0.000 1.225 77 Y CA -0.698 57.388 58.100 -0.024 0.000 1.499 77 Y CB 0.609 38.948 38.460 -0.201 0.000 1.288 77 Y HN 0.084 nan 8.280 nan 0.000 0.575 78 W N 5.798 126.672 121.300 -0.711 0.000 2.374 78 W HA -0.147 -22.268 4.660 -44.635 0.000 0.288 78 W C 0.791 177.054 176.519 -0.426 0.000 1.218 78 W CA 1.229 58.291 57.345 -0.470 0.000 1.245 78 W CB -0.504 28.707 29.460 -0.416 0.000 1.126 78 W HN 0.612 nan 8.180 nan 0.000 0.545 79 R N -0.038 119.518 120.500 -1.572 0.000 2.280 79 R HA -0.072 -22.517 4.340 -44.640 0.000 0.207 79 R C 0.964 177.105 176.300 -0.265 0.000 1.043 79 R CA 0.780 56.187 56.100 -1.155 0.000 1.006 79 R CB -0.444 29.121 30.300 -1.225 0.000 0.885 79 R HN 0.236 nan 8.270 nan 0.000 0.467 80 H N -0.422 118.605 119.070 -0.072 0.000 2.537 80 H HA 0.045 -22.184 4.556 -44.642 0.000 0.295 80 H C 1.750 177.103 175.328 0.042 0.000 1.054 80 H CA -0.651 55.456 56.048 0.099 0.000 1.156 80 H CB -0.411 29.413 29.762 0.102 0.000 1.468 80 H HN 0.326 nan 8.280 nan 0.000 0.551 81 c N -0.792 117.915 118.600 0.178 0.000 2.437 81 c HA 0.378 -21.837 4.570 -44.640 0.000 0.283 81 c C 1.847 175.950 174.090 0.022 0.000 1.424 81 c CA 0.411 56.808 56.329 0.113 0.000 1.782 81 c CB -0.818 41.782 42.510 0.150 0.000 1.833 81 c HN 0.473 nan 8.230 nan 0.000 0.532 82 A N 0.171 122.926 122.820 -0.108 0.000 2.643 82 A HA 0.588 -21.876 4.320 -44.640 0.000 0.295 82 A C 0.045 177.195 177.584 -0.724 0.000 1.065 82 A CA -0.064 51.777 52.037 -0.326 0.000 0.986 82 A CB -0.116 18.788 19.000 -0.160 0.000 1.212 82 A HN 0.328 nan 8.150 nan 0.000 0.516 83 V N 1.595 121.150 119.914 -0.598 0.000 2.470 83 V HA 0.214 -22.451 4.120 -44.640 0.000 0.276 83 V C -0.331 175.581 176.094 -0.304 0.000 1.040 83 V CA 0.052 62.058 62.300 -0.489 0.000 1.008 83 V CB 1.149 32.806 31.823 -0.277 0.000 0.990 83 V HN 0.517 nan 8.190 nan 0.000 0.477 84 D N 3.953 124.174 120.400 -0.298 0.000 2.438 84 D HA 0.636 -21.508 4.640 -44.640 0.000 0.257 84 D C 0.095 176.210 176.300 -0.308 0.000 1.148 84 D CA 0.514 54.348 54.000 -0.276 0.000 0.902 84 D CB 0.824 41.454 40.800 -0.284 0.000 1.062 84 D HN 0.792 nan 8.370 nan 0.000 0.518 85 G N 1.305 109.926 108.800 -0.299 0.000 2.333 85 G HA2 0.239 -22.585 3.960 -44.640 0.000 0.288 85 G HA3 0.239 -22.585 3.960 -44.640 0.000 0.288 85 G C -1.486 173.208 174.900 -0.345 0.000 1.286 85 G CA -0.988 43.939 45.100 -0.288 0.000 0.865 85 G HN 0.173 nan 8.290 nan 0.000 0.506 86 F N 0.763 120.812 119.950 0.165 0.000 2.408 86 F HA 0.568 -21.686 4.527 -44.634 0.000 0.344 86 F C 0.979 176.735 175.800 -0.074 0.000 1.112 86 F CA -0.801 57.190 58.000 -0.015 0.000 1.096 86 F CB 1.487 40.421 39.000 -0.109 0.000 1.129 86 F HN 0.137 nan 8.300 nan 0.000 0.486 87 L N 3.182 124.434 121.223 0.048 0.000 2.477 87 L HA 0.008 -22.436 4.340 -44.640 0.000 0.272 87 L C 0.821 177.673 176.870 -0.029 0.000 1.157 87 L CA -0.429 54.371 54.840 -0.066 0.000 0.889 87 L CB 0.392 42.361 42.059 -0.151 0.000 1.158 87 L HN 0.936 nan 8.230 nan 0.000 0.473 88 c N 0.525 119.113 118.600 -0.020 0.000 2.419 88 c HA -0.155 -22.369 4.570 -44.640 0.000 0.281 88 c C 2.813 176.895 174.090 -0.014 0.000 1.336 88 c CA 1.167 57.483 56.329 -0.022 0.000 1.770 88 c CB -0.947 41.573 42.510 0.017 0.000 1.929 88 c HN 1.045 nan 8.230 nan 0.000 0.509 89 S N -0.945 114.752 115.700 -0.005 0.000 2.469 89 S HA -0.145 -22.459 4.470 -44.640 0.000 0.238 89 S C 1.256 175.847 174.600 -0.015 0.000 0.998 89 S CA 1.578 59.776 58.200 -0.003 0.000 0.957 89 S CB -0.772 62.432 63.200 0.007 0.000 0.764 89 S HN 0.709 nan 8.310 nan 0.000 0.514 90 c N 0.290 118.877 118.600 -0.022 0.000 2.791 90 c HA 0.402 -21.812 4.570 -44.640 0.000 0.270 90 c C 1.578 175.641 174.090 -0.046 0.000 1.257 90 c CA -0.634 55.679 56.329 -0.028 0.000 1.699 90 c CB -1.623 40.874 42.510 -0.021 0.000 1.904 90 c HN 0.696 nan 8.230 nan 0.000 0.603 91 c N 0.453 119.022 118.600 -0.050 0.000 2.994 91 c HA 0.493 -21.721 4.570 -44.640 0.000 0.284 91 c C 1.847 175.937 174.090 0.000 0.000 1.404 91 c CA 0.427 56.716 56.329 -0.066 0.000 1.775 91 c CB -1.305 41.104 42.510 -0.169 0.000 2.458 91 c HN 0.762 nan 8.230 nan 0.000 0.593 92 G N 0.687 109.486 108.800 -0.002 0.000 2.176 92 G HA2 -0.048 -22.872 3.960 -44.640 0.000 0.232 92 G HA3 -0.048 -22.872 3.960 -44.640 0.000 0.232 92 G C 0.341 175.249 174.900 0.014 0.000 0.986 92 G CA 0.164 45.270 45.100 0.009 0.000 0.643 92 G HN 0.786 nan 8.290 nan 0.000 0.522 93 G N -1.111 107.697 108.800 0.014 0.000 2.990 93 G HA2 0.929 -21.896 3.960 -44.640 0.000 0.208 93 G HA3 0.929 -21.896 3.960 -44.640 0.000 0.208 93 G C 0.175 175.080 174.900 0.007 0.000 1.334 93 G CA 0.909 46.018 45.100 0.016 0.000 1.024 93 G HN 1.422 nan 8.290 nan 0.000 0.574 94 T N -4.773 109.788 114.554 0.011 0.000 2.742 94 T HA 0.453 -21.981 4.350 -44.640 0.000 0.282 94 T C 1.589 176.306 174.700 0.027 0.000 1.025 94 T CA 0.765 62.870 62.100 0.009 0.000 1.020 94 T CB 0.956 69.824 68.868 -0.000 0.000 1.317 94 T HN 0.859 nan 8.240 nan 0.000 0.538 95 T N -1.312 113.263 114.554 0.035 0.000 2.929 95 T HA -0.043 -22.477 4.350 -44.640 0.000 0.271 95 T C 1.506 176.237 174.700 0.051 0.000 1.085 95 T CA 1.712 63.856 62.100 0.074 0.000 1.125 95 T CB -1.089 67.833 68.868 0.090 0.000 0.874 95 T HN 1.003 nan 8.240 nan 0.000 0.494 96 T N -0.641 113.926 114.554 0.022 0.000 3.200 96 T HA 0.375 -22.059 4.350 -44.640 0.000 0.284 96 T C 0.281 174.980 174.700 -0.002 0.000 1.009 96 T CA -0.082 62.021 62.100 0.005 0.000 0.907 96 T CB 0.126 68.988 68.868 -0.011 0.000 1.120 96 T HN 0.613 nan 8.240 nan 0.000 0.534 97 T N -0.867 113.693 114.554 0.010 0.000 2.933 97 T HA 0.584 -21.850 4.350 -44.640 0.000 0.305 97 T C -0.258 174.456 174.700 0.023 0.000 1.092 97 T CA -0.694 61.410 62.100 0.007 0.000 1.008 97 T CB 0.885 69.754 68.868 0.001 0.000 1.102 97 T HN 0.209 nan 8.240 nan 0.000 0.469 98 c N 3.903 122.519 118.600 0.026 0.000 2.605 98 c HA 0.496 -21.718 4.570 -44.640 0.000 0.404 98 c C -1.799 172.316 174.090 0.042 0.000 1.284 98 c CA -0.644 55.713 56.329 0.047 0.000 2.199 98 c CB -0.141 42.397 42.510 0.048 0.000 2.647 98 c HN 0.722 nan 8.230 nan 0.000 0.604 99 P HA 0.114 nan 4.420 nan 0.000 0.267 99 P C -2.496 174.812 177.300 0.012 0.000 1.201 99 P CA -0.524 62.611 63.100 0.059 0.000 0.775 99 P CB -0.284 31.507 31.700 0.152 0.000 0.854 100 P HA 0.010 nan 4.420 nan 0.000 0.262 100 P C 0.938 178.203 177.300 -0.059 0.000 1.182 100 P CA 1.528 64.612 63.100 -0.027 0.000 0.761 100 P CB -0.100 31.585 31.700 -0.024 0.000 0.795 101 G N 1.871 110.637 108.800 -0.056 0.000 2.159 101 G HA2 -0.207 -23.031 3.960 -44.640 0.000 0.256 101 G HA3 -0.207 -23.031 3.960 -44.640 0.000 0.256 101 G C 0.166 175.003 174.900 -0.105 0.000 0.977 101 G CA 0.251 45.305 45.100 -0.076 0.000 0.652 101 G HN 0.813 nan 8.290 nan 0.000 0.531 102 S N -0.542 115.100 115.700 -0.096 0.000 2.537 102 S HA 0.793 -21.521 4.470 -44.640 0.000 0.301 102 S C -0.310 174.285 174.600 -0.009 0.000 1.092 102 S CA 0.076 58.227 58.200 -0.082 0.000 1.048 102 S CB 2.483 65.624 63.200 -0.097 0.000 1.053 102 S HN 0.522 nan 8.310 nan 0.000 0.501 103 T N 4.145 118.709 114.554 0.016 0.000 2.794 103 T HA 0.539 -21.895 4.350 -44.640 0.000 0.280 103 T C -2.748 171.994 174.700 0.069 0.000 0.987 103 T CA -1.327 60.794 62.100 0.036 0.000 0.993 103 T CB 1.230 70.121 68.868 0.037 0.000 0.939 103 T HN 0.464 nan 8.240 nan 0.000 0.449 104 P HA 0.135 nan 4.420 nan 0.000 0.269 104 P C -0.218 177.162 177.300 0.134 0.000 1.209 104 P CA -0.438 62.714 63.100 0.086 0.000 0.776 104 P CB 0.309 32.019 31.700 0.017 0.000 0.876 105 S N 3.071 118.901 115.700 0.217 0.000 2.545 105 S HA 0.288 -22.026 4.470 -44.640 0.000 0.275 105 S C -1.597 173.190 174.600 0.312 0.000 1.299 105 S CA -0.999 57.360 58.200 0.265 0.000 1.048 105 S CB 0.478 63.872 63.200 0.323 0.000 0.938 105 S HN 0.361 nan 8.310 nan 0.000 0.496 106 P HA 0.141 nan 4.420 nan 0.000 0.231 106 P C 0.449 177.907 177.300 0.263 0.000 1.168 106 P CA 0.376 63.608 63.100 0.220 0.000 0.779 106 P CB -0.249 31.540 31.700 0.150 0.000 0.844 107 I N -2.917 117.801 120.570 0.247 0.000 2.910 107 I HA 0.747 -21.867 4.170 -44.640 0.000 0.310 107 I C -0.231 175.813 176.117 -0.122 0.000 1.043 107 I CA -1.168 60.214 61.300 0.136 0.000 1.053 107 I CB 2.278 40.501 38.000 0.370 0.000 1.242 107 I HN -0.175 nan 8.210 nan 0.000 0.452 111 G N 2.001 110.908 108.800 0.178 0.000 2.569 111 G HA2 0.746 -22.079 3.960 -44.640 0.000 0.300 111 G HA3 0.746 -22.079 3.960 -44.640 0.000 0.300 111 G C -1.321 173.665 174.900 0.144 0.000 1.269 111 G CA -0.833 44.410 45.100 0.239 0.000 0.959 111 G HN 0.630 nan 8.290 nan 0.000 0.478 112 T N 0.378 115.018 114.554 0.145 0.000 2.788 112 T HA 0.470 -21.965 4.350 -44.640 0.000 0.296 112 T C -0.557 174.257 174.700 0.189 0.000 1.009 112 T CA -0.151 62.034 62.100 0.141 0.000 0.949 112 T CB 0.386 69.314 68.868 0.100 0.000 0.946 112 T HN 0.586 nan 8.240 nan 0.000 0.453 113 c N 2.608 121.368 118.600 0.266 0.000 2.561 113 c HA 0.497 -21.717 4.570 -44.640 0.000 0.319 113 c C 0.203 174.548 174.090 0.424 0.000 1.198 113 c CA -1.031 55.507 56.329 0.349 0.000 1.665 113 c CB 0.428 43.159 42.510 0.368 0.000 2.258 113 c HN 0.969 nan 8.230 nan 0.000 0.493 114 H N 2.547 121.751 119.070 0.224 0.000 2.668 114 H HA 0.238 -21.992 4.556 -44.642 0.000 0.303 114 H C 0.274 175.501 175.328 -0.167 0.000 1.074 114 H CA 0.429 56.507 56.048 0.051 0.000 1.406 114 H CB 0.397 30.160 29.762 0.001 0.000 1.442 114 H HN 0.636 nan 8.280 nan 0.000 0.482 115 N N 6.659 124.812 118.700 -0.912 0.000 2.420 115 N HA 0.040 -22.004 4.740 -44.640 0.000 0.262 115 N C -1.954 172.869 175.510 -1.144 0.000 1.144 115 N CA -1.854 50.273 53.050 -1.539 0.000 0.952 115 N CB 1.298 39.065 38.487 -1.201 0.000 1.081 115 N HN 0.520 nan 8.380 nan 0.000 0.480 116 P HA -0.026 nan 4.420 nan 0.000 0.241 116 P C 0.424 177.386 177.300 -0.563 0.000 1.191 116 P CA 0.864 63.600 63.100 -0.606 0.000 0.771 116 P CB 0.377 31.770 31.700 -0.511 0.000 0.929 117 H N 1.148 119.998 119.070 -0.365 0.000 2.337 117 H HA -0.012 -22.240 4.556 -44.641 0.000 0.311 117 H C 1.402 176.623 175.328 -0.179 0.000 1.054 117 H CA 1.711 57.627 56.048 -0.220 0.000 1.385 117 H CB -0.676 28.965 29.762 -0.202 0.000 1.437 117 H HN 0.274 nan 8.280 nan 0.000 0.553 118 D N -0.514 119.832 120.400 -0.090 0.000 2.350 118 D HA 0.076 -22.069 4.640 -44.640 0.000 0.213 118 D C 1.538 177.770 176.300 -0.114 0.000 1.031 118 D CA 0.733 54.692 54.000 -0.068 0.000 0.861 118 D CB -0.091 40.702 40.800 -0.011 0.000 0.926 118 D HN 0.471 nan 8.370 nan 0.000 0.520 119 G N 0.209 108.863 108.800 -0.243 0.000 2.155 119 G HA2 -0.335 -23.159 3.960 -44.640 0.000 0.257 119 G HA3 -0.335 -23.159 3.960 -44.640 0.000 0.257 119 G C 0.104 174.894 174.900 -0.183 0.000 0.983 119 G CA 0.488 45.460 45.100 -0.215 0.000 0.676 119 G HN 0.497 nan 8.290 nan 0.000 0.528 120 K N 0.260 120.519 120.400 -0.236 0.000 2.098 120 K HA 0.518 -21.946 4.320 -44.640 0.000 0.258 120 K C -0.834 175.629 176.600 -0.229 0.000 0.973 120 K CA -0.927 55.237 56.287 -0.206 0.000 0.898 120 K CB 0.915 33.251 32.500 -0.274 0.000 1.057 120 K HN 0.033 nan 8.250 nan 0.000 0.447 121 D N 0.998 121.292 120.400 -0.177 0.000 2.210 121 D HA 0.250 -21.894 4.640 -44.640 0.000 0.249 121 D C -0.998 175.184 176.300 -0.197 0.000 1.078 121 D CA 0.057 54.034 54.000 -0.038 0.000 0.875 121 D CB 0.628 41.452 40.800 0.040 0.000 1.175 121 D HN 0.237 nan 8.370 nan 0.000 0.440 122 Y N 0.504 120.879 120.300 0.124 0.000 2.485 122 Y HA 0.342 -21.895 4.550 -44.644 0.000 0.345 122 Y C -0.128 175.835 175.900 0.105 0.000 0.998 122 Y CA -1.286 56.897 58.100 0.139 0.000 1.059 122 Y CB 1.507 40.126 38.460 0.265 0.000 1.234 122 Y HN 0.172 nan 8.280 nan 0.000 0.461 123 L N 4.815 126.152 121.223 0.189 0.000 2.361 123 L HA 0.371 -22.073 4.340 -44.640 0.000 0.278 123 L C -1.095 175.792 176.870 0.027 0.000 1.113 123 L CA 0.017 54.907 54.840 0.082 0.000 0.849 123 L CB -0.269 41.812 42.059 0.037 0.000 1.155 123 L HN 0.340 nan 8.230 nan 0.000 0.452 124 I N 4.115 124.633 120.570 -0.086 0.000 2.406 124 I HA 0.283 -22.331 4.170 -44.640 0.000 0.290 124 I C 0.105 175.925 176.117 -0.495 0.000 0.999 124 I CA -0.355 60.752 61.300 -0.322 0.000 1.124 124 I CB 1.345 39.059 38.000 -0.475 0.000 1.289 124 I HN 0.568 nan 8.210 nan 0.000 0.441 125 S N 6.150 121.597 115.700 -0.421 0.000 2.422 125 S HA 0.459 -21.855 4.470 -44.640 0.000 0.308 125 S C -0.791 173.567 174.600 -0.402 0.000 1.097 125 S CA -0.324 57.665 58.200 -0.353 0.000 1.099 125 S CB 0.053 63.186 63.200 -0.111 0.000 0.976 125 S HN 0.336 nan 8.310 nan 0.000 0.471 126 Y N 5.218 125.418 120.300 -0.168 0.000 2.821 126 Y HA 0.261 -21.993 4.550 -44.673 0.000 0.331 126 Y C 1.087 176.911 175.900 -0.128 0.000 1.251 126 Y CA -0.722 57.325 58.100 -0.089 0.000 1.494 126 Y CB 0.009 38.421 38.460 -0.081 0.000 1.493 126 Y HN 0.596 nan 8.280 nan 0.000 0.496 127 H N 1.676 120.787 119.070 0.069 0.000 2.683 127 H HA 0.067 -22.132 4.556 -44.591 0.000 0.339 127 H C -0.351 175.083 175.328 0.177 0.000 1.081 127 H CA 0.024 56.128 56.048 0.094 0.000 1.432 127 H CB 0.971 30.764 29.762 0.052 0.000 1.462 127 H HN 0.519 nan 8.280 nan 0.000 0.557 128 D N 1.529 122.136 120.400 0.344 0.000 2.348 128 D HA 0.170 -21.974 4.640 -44.640 0.000 0.249 128 D C -0.100 176.364 176.300 0.274 0.000 1.110 128 D CA -0.175 54.045 54.000 0.367 0.000 0.967 128 D CB 1.243 42.341 40.800 0.496 0.000 1.139 128 D HN 0.399 nan 8.370 nan 0.000 0.466 129 c N 1.148 119.872 118.600 0.207 0.000 2.382 129 c HA 0.655 -21.559 4.570 -44.640 0.000 0.327 129 c C 0.156 174.330 174.090 0.139 0.000 1.250 129 c CA -0.629 55.790 56.329 0.149 0.000 1.707 129 c CB 0.163 42.754 42.510 0.134 0.000 2.272 129 c HN 0.562 nan 8.230 nan 0.000 0.506 130 c N 0.769 119.440 118.600 0.119 0.000 2.971 130 c HA 0.893 -21.322 4.570 -44.640 0.000 0.310 130 c C 1.050 175.167 174.090 0.046 0.000 1.285 130 c CA 0.405 56.803 56.329 0.116 0.000 1.593 130 c CB 0.926 43.524 42.510 0.147 0.000 2.076 130 c HN 1.285 nan 8.230 nan 0.000 0.472 131 G N 1.321 110.147 108.800 0.043 0.000 2.141 131 G HA2 -0.165 -22.989 3.960 -44.640 0.000 0.242 131 G HA3 -0.165 -22.989 3.960 -44.640 0.000 0.242 131 G C -0.408 174.459 174.900 -0.055 0.000 0.982 131 G CA 0.335 45.437 45.100 0.003 0.000 0.662 131 G HN 0.746 nan 8.290 nan 0.000 0.527 132 K N 0.279 120.625 120.400 -0.090 0.000 2.477 132 K HA 0.576 -21.888 4.320 -44.640 0.000 0.255 132 K C 0.620 177.207 176.600 -0.021 0.000 0.952 132 K CA -0.262 55.930 56.287 -0.159 0.000 0.826 132 K CB 1.746 33.946 32.500 -0.500 0.000 1.331 132 K HN 0.253 nan 8.250 nan 0.000 0.437 133 T N -0.998 113.560 114.554 0.007 0.000 2.748 133 T HA 0.288 -22.147 4.350 -44.640 0.000 0.304 133 T C 0.574 175.343 174.700 0.116 0.000 1.041 133 T CA -0.845 61.292 62.100 0.063 0.000 1.033 133 T CB 0.649 69.534 68.868 0.029 0.000 0.995 133 T HN 0.609 nan 8.240 nan 0.000 0.536 134 A N 0.216 123.073 122.820 0.062 0.000 2.566 134 A HA 0.150 -22.314 4.320 -44.640 0.000 0.245 134 A C 1.864 179.257 177.584 -0.319 0.000 1.056 134 A CA -0.085 51.920 52.037 -0.052 0.000 0.757 134 A CB -0.859 18.178 19.000 0.062 0.000 0.979 134 A HN 1.178 nan 8.150 nan 0.000 0.508 135 c N 2.525 120.730 118.600 -0.658 0.000 2.429 135 c HA 0.215 -22.000 4.570 -44.640 0.000 0.277 135 c C 2.218 175.837 174.090 -0.784 0.000 1.262 135 c CA 1.671 57.582 56.329 -0.697 0.000 1.733 135 c CB -1.561 40.451 42.510 -0.830 0.000 2.010 135 c HN 2.196 nan 8.230 nan 0.000 0.483 136 G N 0.329 108.170 108.800 -1.599 0.000 2.179 136 G HA2 -0.229 -23.053 3.960 -44.640 0.000 0.260 136 G HA3 -0.229 -23.053 3.960 -44.640 0.000 0.260 136 G C 0.073 174.686 174.900 -0.479 0.000 0.977 136 G CA 0.511 44.982 45.100 -1.048 0.000 0.641 136 G HN 0.713 nan 8.290 nan 0.000 0.533 137 R N -1.567 118.699 120.500 -0.388 0.000 2.637 137 R HA 0.630 -21.814 4.340 -44.640 0.000 0.291 137 R C 0.897 177.250 176.300 0.089 0.000 0.963 137 R CA -0.063 55.986 56.100 -0.085 0.000 0.901 137 R CB 1.302 31.540 30.300 -0.103 0.000 1.160 137 R HN 0.649 nan 8.270 nan 0.000 0.457 138 c N 1.909 120.567 118.600 0.096 0.000 4.056 138 c HA -0.141 -22.355 4.570 -44.640 0.000 0.302 138 c C 0.585 174.770 174.090 0.157 0.000 1.356 138 c CA 0.404 56.791 56.329 0.097 0.000 2.074 138 c CB -2.386 40.151 42.510 0.045 0.000 1.328 138 c HN 0.796 nan 8.230 nan 0.000 0.684 139 Q N -0.202 119.730 119.800 0.220 0.000 2.311 139 Q HA 0.423 -22.022 4.340 -44.640 0.000 0.272 139 Q C 0.014 176.006 176.000 -0.014 0.000 1.012 139 Q CA 0.424 56.285 55.803 0.095 0.000 0.891 139 Q CB 0.479 29.277 28.738 0.101 0.000 1.201 139 Q HN 0.811 nan 8.270 nan 0.000 0.391 140 c N 3.546 122.090 118.600 -0.093 0.000 2.707 140 c HA 0.510 -21.704 4.570 -44.640 0.000 0.313 140 c C -0.148 173.866 174.090 -0.126 0.000 1.209 140 c CA -0.812 55.468 56.329 -0.083 0.000 1.635 140 c CB 1.594 44.056 42.510 -0.080 0.000 2.206 140 c HN 0.980 nan 8.230 nan 0.000 0.485 141 N N 0.683 119.326 118.700 -0.096 0.000 2.697 141 N HA 0.249 -21.795 4.740 -44.640 0.000 0.253 141 N C -0.987 174.472 175.510 -0.084 0.000 1.604 141 N CA 0.084 53.067 53.050 -0.112 0.000 0.772 141 N CB 0.636 39.063 38.487 -0.100 0.000 1.267 141 N HN 0.722 nan 8.380 nan 0.000 0.510 142 T N 0.529 115.028 114.554 -0.091 0.000 2.902 142 T HA 0.378 -22.056 4.350 -44.640 0.000 0.283 142 T C 0.412 175.065 174.700 -0.078 0.000 1.009 142 T CA -0.363 61.703 62.100 -0.056 0.000 1.051 142 T CB 1.682 70.538 68.868 -0.020 0.000 0.999 142 T HN 0.152 nan 8.240 nan 0.000 0.474 143 Q N 0.690 120.464 119.800 -0.042 0.000 2.055 143 Q HA 0.147 -22.297 4.340 -44.640 0.000 0.226 143 Q C -0.163 175.834 176.000 -0.006 0.000 0.805 143 Q CA -0.138 55.642 55.803 -0.038 0.000 1.072 143 Q CB 0.675 29.394 28.738 -0.032 0.000 1.219 143 Q HN 0.603 nan 8.270 nan 0.000 0.451 144 T N 1.905 116.466 114.554 0.012 0.000 2.792 144 T HA 0.056 -22.379 4.350 -44.640 0.000 0.286 144 T C 0.784 175.512 174.700 0.047 0.000 0.970 144 T CA 0.428 62.551 62.100 0.038 0.000 1.187 144 T CB 0.091 68.999 68.868 0.066 0.000 0.915 144 T HN 0.353 nan 8.240 nan 0.000 0.529 145 R N 0.155 120.680 120.500 0.042 0.000 4.000 145 R HA -0.150 -22.594 4.340 -44.640 0.000 0.362 145 R C 0.339 176.665 176.300 0.044 0.000 1.183 145 R CA 0.750 56.879 56.100 0.047 0.000 1.011 145 R CB -0.852 29.485 30.300 0.062 0.000 1.501 145 R HN 0.650 nan 8.270 nan 0.000 0.553 146 E N 1.636 121.853 120.200 0.029 0.000 2.354 146 E HA 0.138 -22.296 4.350 -44.640 0.000 0.269 146 E C -0.216 176.399 176.600 0.024 0.000 1.036 146 E CA 0.260 56.675 56.400 0.024 0.000 0.876 146 E CB 0.625 30.323 29.700 -0.004 0.000 1.009 146 E HN 0.054 nan 8.360 nan 0.000 0.416 147 R N 3.307 123.821 120.500 0.023 0.000 2.867 147 R HA 0.502 -21.942 4.340 -44.640 0.000 0.268 147 R C -2.327 173.885 176.300 -0.147 0.000 1.014 147 R CA -2.210 53.859 56.100 -0.052 0.000 0.946 147 R CB 0.837 31.104 30.300 -0.055 0.000 1.208 147 R HN 0.408 nan 8.270 nan 0.000 0.477 148 P HA 0.077 nan 4.420 nan 0.000 0.275 148 P C 0.787 177.502 177.300 -0.974 0.000 1.270 148 P CA -0.083 62.568 63.100 -0.748 0.000 0.791 148 P CB 0.349 31.606 31.700 -0.737 0.000 1.089 149 G N -0.546 107.641 108.800 -1.021 0.000 2.559 149 G HA2 -0.227 -23.051 3.960 -44.640 0.000 0.216 149 G HA3 -0.227 -23.051 3.960 -44.640 0.000 0.216 149 G C 0.872 175.721 174.900 -0.085 0.000 1.126 149 G CA 0.486 45.330 45.100 -0.427 0.000 0.778 149 G HN 0.630 nan 8.290 nan 0.000 0.543 150 Y N -0.074 120.196 120.300 -0.050 0.000 2.616 150 Y HA 0.322 -21.904 4.550 -44.625 0.000 0.296 150 Y C 0.738 176.669 175.900 0.052 0.000 1.154 150 Y CA -0.431 57.667 58.100 -0.004 0.000 1.325 150 Y CB -0.147 38.300 38.460 -0.022 0.000 1.007 150 Y HN 0.229 nan 8.280 nan 0.000 0.542 151 E N 0.232 120.406 120.200 -0.043 0.000 3.167 151 E HA 0.120 -22.314 4.350 -44.640 0.000 0.212 151 E C -0.181 176.498 176.600 0.132 0.000 1.143 151 E CA -0.456 56.003 56.400 0.098 0.000 1.002 151 E CB -0.079 29.657 29.700 0.060 0.000 1.315 151 E HN 0.241 nan 8.360 nan 0.000 0.422 152 F N 0.473 120.420 119.950 -0.006 0.000 2.134 152 F HA -0.120 -22.217 4.527 -44.373 0.000 0.299 152 F C 1.113 176.894 175.800 -0.032 0.000 1.097 152 F CA 1.262 59.205 58.000 -0.095 0.000 1.264 152 F CB 0.090 38.926 39.000 -0.272 0.000 1.001 152 F HN 0.330 nan 8.300 nan 0.000 0.479 153 F N -0.519 119.562 119.950 0.217 0.000 2.811 153 F HA 0.083 -22.172 4.527 -44.635 0.000 0.301 153 F C 1.467 177.239 175.800 -0.046 0.000 1.151 153 F CA 0.329 58.329 58.000 0.001 0.000 1.412 153 F CB -0.363 38.607 39.000 -0.050 0.000 1.113 153 F HN -0.109 nan 8.300 nan 0.000 0.579 154 L N -1.175 120.130 121.223 0.137 0.000 2.667 154 L HA 0.123 -22.321 4.340 -44.640 0.000 0.232 154 L C 0.400 177.331 176.870 0.100 0.000 1.138 154 L CA 0.081 54.978 54.840 0.095 0.000 0.921 154 L CB -0.159 41.951 42.059 0.085 0.000 1.180 154 L HN 0.160 nan 8.230 nan 0.000 0.487 155 H N 1.275 120.325 119.070 -0.032 0.000 2.459 155 H HA 0.155 -22.075 4.556 -44.644 0.000 0.332 155 H C -0.038 175.288 175.328 -0.002 0.000 1.094 155 H CA -0.398 55.604 56.048 -0.077 0.000 1.224 155 H CB 1.353 31.010 29.762 -0.175 0.000 1.449 155 H HN 0.147 nan 8.280 nan 0.000 0.484 156 N N 3.001 121.458 118.700 -0.404 0.000 2.235 156 N HA -0.025 -22.069 4.740 -44.640 0.000 0.231 156 N C -0.764 174.425 175.510 -0.535 0.000 1.177 156 N CA -0.366 52.477 53.050 -0.345 0.000 0.874 156 N CB 0.396 38.748 38.487 -0.225 0.000 1.097 156 N HN 0.458 nan 8.380 nan 0.000 0.518 157 D N 0.480 120.325 120.400 -0.926 0.000 2.358 157 D HA 0.083 -22.061 4.640 -44.640 0.000 0.224 157 D C 0.344 176.341 176.300 -0.504 0.000 1.123 157 D CA 0.048 53.699 54.000 -0.582 0.000 0.833 157 D CB 0.882 41.487 40.800 -0.326 0.000 0.946 157 D HN 0.323 nan 8.370 nan 0.000 0.505 158 V N -1.595 117.931 119.914 -0.646 0.000 2.919 158 V HA 0.503 -22.161 4.120 -44.640 0.000 0.316 158 V C 0.001 175.686 176.094 -0.680 0.000 1.077 158 V CA -1.285 60.662 62.300 -0.589 0.000 0.977 158 V CB 2.057 33.482 31.823 -0.664 0.000 1.039 158 V HN -0.220 nan 8.190 nan 0.000 0.441 159 N N 1.955 120.337 118.700 -0.530 0.000 2.402 159 N HA 0.203 -21.841 4.740 -44.640 0.000 0.252 159 N C 0.047 175.319 175.510 -0.397 0.000 1.118 159 N CA -0.263 52.541 53.050 -0.411 0.000 0.945 159 N CB 0.258 38.611 38.487 -0.225 0.000 1.147 159 N HN 0.885 nan 8.380 nan 0.000 0.495 160 W N 2.216 123.449 121.300 -0.110 0.000 2.961 160 W HA 0.055 4.526 4.660 -0.314 0.000 0.240 160 W C 1.375 177.937 176.519 0.071 0.000 1.305 160 W CA -0.364 56.964 57.345 -0.029 0.000 1.465 160 W CB 0.150 29.581 29.460 -0.047 0.000 1.135 160 W HN 0.566 nan 8.180 nan 0.000 0.688 161 c N 0.947 119.687 118.600 0.233 0.000 2.576 161 c HA -0.061 -22.275 4.570 -44.640 0.000 0.267 161 c C 2.666 176.839 174.090 0.139 0.000 1.364 161 c CA 0.313 56.773 56.329 0.219 0.000 1.723 161 c CB -1.783 40.874 42.510 0.245 0.000 1.778 161 c HN 0.509 nan 8.230 nan 0.000 0.572 162 M N 0.325 119.967 119.600 0.070 0.000 2.346 162 M HA -0.064 -22.368 4.480 -44.640 0.000 0.263 162 M C 1.639 177.983 176.300 0.073 0.000 1.064 162 M CA 2.360 57.677 55.300 0.028 0.000 1.083 162 M CB -0.405 32.161 32.600 -0.057 0.000 1.399 162 M HN 0.220 nan 8.290 nan 0.000 0.435 163 A N 0.362 123.258 122.820 0.126 0.000 2.430 163 A HA 0.316 -22.148 4.320 -44.640 0.000 0.243 163 A C 0.262 177.917 177.584 0.119 0.000 1.254 163 A CA -0.581 51.532 52.037 0.127 0.000 0.914 163 A CB -0.271 18.830 19.000 0.167 0.000 0.998 163 A HN 0.559 nan 8.150 nan 0.000 0.515 164 N N 0.159 118.932 118.700 0.121 0.000 2.444 164 N HA 0.005 -22.040 4.740 -44.640 0.000 0.255 164 N C 0.843 176.400 175.510 0.079 0.000 1.255 164 N CA 0.070 53.183 53.050 0.106 0.000 0.933 164 N CB 0.736 39.293 38.487 0.117 0.000 1.143 164 N HN 0.499 nan 8.380 nan 0.000 0.453 165 E N 0.858 121.098 120.200 0.066 0.000 2.097 165 E HA -0.224 -22.658 4.350 -44.640 0.000 0.196 165 E C 0.080 176.707 176.600 0.046 0.000 1.000 165 E CA 1.166 57.596 56.400 0.050 0.000 0.804 165 E CB 0.192 29.916 29.700 0.041 0.000 0.740 165 E HN 0.422 nan 8.360 nan 0.000 0.454 166 N N -0.429 118.301 118.700 0.051 0.000 2.442 166 N HA 0.032 -22.012 4.740 -44.640 0.000 0.274 166 N C -0.238 175.314 175.510 0.070 0.000 1.002 166 N CA 0.090 53.169 53.050 0.050 0.000 0.910 166 N CB 1.720 40.229 38.487 0.036 0.000 1.244 166 N HN 0.033 nan 8.380 nan 0.000 0.492 167 S N 1.040 116.784 115.700 0.073 0.000 2.603 167 S HA 0.018 -22.296 4.470 -44.640 0.000 0.220 167 S C 0.521 175.193 174.600 0.120 0.000 0.967 167 S CA -0.156 58.100 58.200 0.093 0.000 0.920 167 S CB -0.327 62.914 63.200 0.069 0.000 0.773 167 S HN 0.474 nan 8.310 nan 0.000 0.529 168 T N 3.702 118.321 114.554 0.109 0.000 2.902 168 T HA 0.211 -22.223 4.350 -44.640 0.000 0.301 168 T C -0.533 174.289 174.700 0.204 0.000 1.012 168 T CA -0.109 62.073 62.100 0.136 0.000 1.151 168 T CB -0.094 68.828 68.868 0.089 0.000 0.946 168 T HN 0.370 nan 8.240 nan 0.000 0.542 169 F N 3.480 123.491 119.950 0.102 0.000 2.420 169 F HA 0.353 -21.896 4.527 -44.626 0.000 0.352 169 F C 0.876 176.806 175.800 0.215 0.000 1.108 169 F CA -0.717 57.366 58.000 0.138 0.000 1.162 169 F CB 0.802 39.861 39.000 0.098 0.000 1.118 169 F HN 0.718 nan 8.300 nan 0.000 0.510 170 H N 4.933 123.604 119.070 -0.665 0.000 2.368 170 H HA 0.302 -21.928 4.556 -44.643 0.000 0.311 170 H C -0.105 174.761 175.328 -0.770 0.000 1.042 170 H CA 1.205 56.920 56.048 -0.555 0.000 1.377 170 H CB 0.456 30.065 29.762 -0.254 0.000 1.473 170 H HN 0.708 nan 8.280 nan 0.000 0.593 171 c N -1.691 116.376 118.600 -0.887 0.000 3.306 171 c HA 0.689 -21.526 4.570 -44.640 0.000 0.335 171 c C -0.775 173.296 174.090 -0.032 0.000 1.382 171 c CA -0.757 55.294 56.329 -0.464 0.000 1.254 171 c CB 1.329 43.648 42.510 -0.319 0.000 1.555 171 c HN 0.396 nan 8.230 nan 0.000 0.463 172 T N 2.162 116.820 114.554 0.173 0.000 2.823 172 T HA 0.745 -21.689 4.350 -44.640 0.000 0.279 172 T C 0.282 175.078 174.700 0.160 0.000 0.998 172 T CA 0.004 62.253 62.100 0.249 0.000 0.994 172 T CB 1.530 70.539 68.868 0.236 0.000 0.960 172 T HN 1.148 nan 8.240 nan 0.000 0.448 173 T N -0.321 114.353 114.554 0.199 0.000 2.927 173 T HA 0.633 -21.801 4.350 -44.640 0.000 0.281 173 T C -0.122 174.718 174.700 0.235 0.000 0.998 173 T CA -0.852 61.351 62.100 0.172 0.000 1.019 173 T CB 1.148 70.097 68.868 0.136 0.000 1.061 173 T HN 0.306 nan 8.240 nan 0.000 0.518 174 S N 1.130 116.935 115.700 0.175 0.000 2.259 174 S HA 0.413 -21.901 4.470 -44.640 0.000 0.181 174 S C -0.488 174.069 174.600 -0.073 0.000 1.589 174 S CA -0.730 57.518 58.200 0.080 0.000 1.234 174 S CB 0.423 63.838 63.200 0.359 0.000 1.119 174 S HN 0.676 nan 8.310 nan 0.000 0.458 175 V N 4.019 123.859 119.914 -0.124 0.000 2.385 175 V HA 0.259 -22.405 4.120 -44.640 0.000 0.269 175 V C 0.311 176.329 176.094 -0.126 0.000 1.043 175 V CA -0.730 61.523 62.300 -0.078 0.000 0.906 175 V CB 1.017 32.842 31.823 0.004 0.000 0.995 175 V HN 0.637 nan 8.190 nan 0.000 0.467 176 L N 6.746 127.906 121.223 -0.105 0.000 2.418 176 L HA 0.203 -22.241 4.340 -44.640 0.000 0.274 176 L C 0.867 177.726 176.870 -0.019 0.000 1.135 176 L CA 0.919 55.711 54.840 -0.081 0.000 0.870 176 L CB 1.287 43.296 42.059 -0.083 0.000 1.154 176 L HN 0.518 nan 8.230 nan 0.000 0.462 177 V N 5.535 125.453 119.914 0.007 0.000 2.374 177 V HA 0.394 -22.270 4.120 -44.640 0.000 0.241 177 V C 1.157 177.297 176.094 0.078 0.000 1.034 177 V CA 1.127 63.444 62.300 0.028 0.000 1.037 177 V CB -0.127 31.702 31.823 0.009 0.000 0.682 177 V HN 1.021 nan 8.190 nan 0.000 0.463 178 G N -1.508 107.383 108.800 0.152 0.000 2.333 178 G HA2 0.289 -22.535 3.960 -44.640 0.000 0.288 178 G HA3 0.289 -22.535 3.960 -44.640 0.000 0.288 178 G C -1.290 173.745 174.900 0.224 0.000 1.286 178 G CA -0.754 44.475 45.100 0.214 0.000 0.865 178 G HN 0.117 nan 8.290 nan 0.000 0.506 179 L N 0.000 121.257 121.223 0.057 0.000 2.949 179 L HA 0.000 -22.444 4.340 -44.640 0.000 0.249 179 L CA 0.000 54.700 54.840 -0.233 0.000 0.813 179 L CB 0.000 41.910 42.059 -0.249 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502