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 1z0n_1_A DATA FIRST_RESID 77 DATA SEQUENCE ARPTVFRWTG GGKEVYLSGS FNNWSKLPXT RSQNNFVAIL DLPEGEHQYK DATA SEQUENCE FFVDGQWTHD PSEPIVTSQL GTVNNIIQVK KTDFEVF 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 77 A HA 0.000 nan 4.320 nan 0.000 0.244 77 A C 0.000 177.547 177.584 -0.061 0.000 1.274 77 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 77 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 78 R N 1.278 121.728 120.500 -0.083 0.000 2.460 78 R HA 0.562 5.178 4.340 0.461 0.000 0.303 78 R C -2.830 173.333 176.300 -0.229 0.000 0.968 78 R CA -1.891 54.127 56.100 -0.137 0.000 0.889 78 R CB 1.642 31.883 30.300 -0.098 0.000 1.123 78 R HN 0.402 nan 8.270 nan 0.000 0.455 79 P HA 0.023 nan 4.420 nan 0.000 0.264 79 P C -0.872 176.127 177.300 -0.502 0.000 1.193 79 P CA 0.397 63.148 63.100 -0.583 0.000 0.763 79 P CB 0.690 31.616 31.700 -1.289 0.000 0.810 80 T N 2.277 116.635 114.554 -0.327 0.000 2.971 80 T HA 0.389 5.016 4.350 0.461 0.000 0.304 80 T C -0.662 173.920 174.700 -0.197 0.000 1.038 80 T CA -0.440 61.520 62.100 -0.233 0.000 1.007 80 T CB 1.132 69.876 68.868 -0.207 0.000 1.055 80 T HN -0.059 nan 8.240 nan 0.000 0.451 81 V N 3.649 123.431 119.914 -0.221 0.000 2.459 81 V HA 0.604 5.001 4.120 0.461 0.000 0.295 81 V C -0.962 174.953 176.094 -0.299 0.000 1.029 81 V CA -0.792 61.443 62.300 -0.107 0.000 0.874 81 V CB 1.016 32.843 31.823 0.007 0.000 0.985 81 V HN 0.779 nan 8.190 nan 0.000 0.438 82 F N 3.680 123.683 119.950 0.088 0.000 2.469 82 F HA 0.705 5.493 4.527 0.435 0.000 0.332 82 F C 0.333 176.289 175.800 0.260 0.000 1.103 82 F CA -0.576 57.530 58.000 0.176 0.000 0.979 82 F CB 1.597 40.664 39.000 0.110 0.000 1.137 82 F HN 0.327 nan 8.300 nan 0.000 0.463 83 R N 3.941 124.707 120.500 0.445 0.000 2.483 83 R HA 0.193 4.809 4.340 0.461 0.000 0.303 83 R C -1.743 174.778 176.300 0.367 0.000 0.987 83 R CA -0.565 55.742 56.100 0.344 0.000 0.881 83 R CB 1.179 31.581 30.300 0.170 0.000 1.177 83 R HN 0.882 nan 8.270 nan 0.000 0.451 84 W N 6.308 127.683 121.300 0.125 0.000 2.335 84 W HA 0.172 5.094 4.660 0.438 0.000 0.307 84 W C -0.327 176.197 176.519 0.008 0.000 1.117 84 W CA -0.376 56.886 57.345 -0.139 0.000 1.228 84 W CB 1.705 30.966 29.460 -0.332 0.000 1.240 84 W HN 0.791 nan 8.180 nan 0.000 0.468 85 T N 0.873 115.012 114.554 -0.691 0.000 3.044 85 T HA 0.134 4.760 4.350 0.461 0.000 0.260 85 T C 1.272 175.538 174.700 -0.724 0.000 1.019 85 T CA 0.389 62.183 62.100 -0.509 0.000 0.921 85 T CB 0.471 69.156 68.868 -0.305 0.000 1.053 85 T HN 0.481 nan 8.240 nan 0.000 0.533 86 G N 0.717 108.587 108.800 -1.549 0.000 3.181 86 G HA2 0.509 4.745 3.960 0.461 0.000 0.219 86 G HA3 0.509 4.745 3.960 0.461 0.000 0.219 86 G C 0.914 175.709 174.900 -0.175 0.000 1.182 86 G CA -0.048 44.485 45.100 -0.944 0.000 0.791 86 G HN 1.017 nan 8.290 nan 0.000 0.537 87 G N -1.414 107.386 108.800 0.001 0.000 2.828 87 G HA2 0.469 4.706 3.960 0.461 0.000 0.463 87 G HA3 0.469 4.706 3.960 0.461 0.000 0.463 87 G C 0.345 175.498 174.900 0.422 0.000 1.394 87 G CA -0.025 45.225 45.100 0.252 0.000 0.862 87 G HN 2.185 nan 8.290 nan 0.000 0.540 88 G N -1.706 107.270 108.800 0.293 0.000 2.371 88 G HA2 0.413 4.649 3.960 0.461 0.000 0.663 88 G HA3 0.413 4.649 3.960 0.461 0.000 0.663 88 G C 0.121 175.164 174.900 0.240 0.000 1.311 88 G CA 0.476 45.677 45.100 0.167 0.000 0.985 88 G HN 1.209 nan 8.290 nan 0.000 0.566 89 K N -0.367 120.096 120.400 0.105 0.000 2.329 89 K HA 0.305 4.902 4.320 0.461 0.000 0.198 89 K C 0.669 177.359 176.600 0.151 0.000 1.085 89 K CA 0.825 57.223 56.287 0.185 0.000 0.961 89 K CB 0.885 33.438 32.500 0.089 0.000 0.971 89 K HN 0.499 nan 8.250 nan 0.000 0.502 90 E N 1.082 121.200 120.200 -0.135 0.000 2.274 90 E HA 0.287 4.914 4.350 0.461 0.000 0.269 90 E C -1.811 174.476 176.600 -0.521 0.000 0.891 90 E CA -0.565 55.682 56.400 -0.256 0.000 0.784 90 E CB 1.937 31.588 29.700 -0.081 0.000 1.225 90 E HN -0.198 nan 8.360 nan 0.000 0.412 91 V N 4.280 123.717 119.914 -0.794 0.000 2.709 91 V HA 0.471 4.868 4.120 0.461 0.000 0.308 91 V C -1.275 174.489 176.094 -0.550 0.000 1.062 91 V CA -0.797 61.086 62.300 -0.696 0.000 0.901 91 V CB 1.345 32.563 31.823 -1.008 0.000 1.003 91 V HN 0.582 nan 8.190 nan 0.000 0.425 92 Y N 3.408 123.649 120.300 -0.099 0.000 2.468 92 Y HA 0.728 5.573 4.550 0.492 0.000 0.342 92 Y C -0.243 175.666 175.900 0.014 0.000 1.021 92 Y CA -0.957 57.135 58.100 -0.013 0.000 1.079 92 Y CB 1.942 40.387 38.460 -0.025 0.000 1.226 92 Y HN 0.559 nan 8.280 nan 0.000 0.460 93 L N 2.176 123.487 121.223 0.146 0.000 2.282 93 L HA 0.677 5.293 4.340 0.461 0.000 0.288 93 L C -0.343 176.516 176.870 -0.018 0.000 1.033 93 L CA 0.129 54.976 54.840 0.012 0.000 0.807 93 L CB 1.229 43.275 42.059 -0.023 0.000 1.209 93 L HN 0.560 nan 8.230 nan 0.000 0.423 94 S N 3.080 118.745 115.700 -0.058 0.000 2.521 94 S HA 0.969 5.716 4.470 0.461 0.000 0.295 94 S C -0.463 173.861 174.600 -0.461 0.000 1.098 94 S CA 0.100 58.266 58.200 -0.056 0.000 0.999 94 S CB 1.215 64.632 63.200 0.362 0.000 1.034 94 S HN 1.126 nan 8.310 nan 0.000 0.483 95 G N 1.129 109.204 108.800 -1.207 0.000 2.608 95 G HA2 0.404 4.640 3.960 0.461 0.000 0.291 95 G HA3 0.404 4.640 3.960 0.461 0.000 0.291 95 G C 0.596 173.975 174.900 -2.535 0.000 1.425 95 G CA -0.007 43.746 45.100 -2.244 0.000 0.787 95 G HN 0.961 nan 8.290 nan 0.000 0.484 96 S N -0.533 113.990 115.700 -1.963 0.000 2.400 96 S HA -0.145 4.601 4.470 0.461 0.000 0.232 96 S C 2.028 176.239 174.600 -0.647 0.000 1.025 96 S CA 2.194 59.783 58.200 -1.018 0.000 0.993 96 S CB -0.613 62.416 63.200 -0.285 0.000 0.808 96 S HN 0.993 nan 8.310 nan 0.000 0.478 97 F N 3.377 123.145 119.950 -0.304 0.000 2.604 97 F HA 0.278 5.062 4.527 0.427 0.000 0.298 97 F C 1.053 176.729 175.800 -0.208 0.000 1.131 97 F CA 0.238 58.136 58.000 -0.170 0.000 1.457 97 F CB -1.093 37.800 39.000 -0.178 0.000 1.095 97 F HN 0.359 nan 8.300 nan 0.000 0.574 98 N N -0.560 117.961 118.700 -0.298 0.000 2.351 98 N HA 0.044 5.061 4.740 0.461 0.000 0.254 98 N C -0.506 174.881 175.510 -0.206 0.000 1.241 98 N CA -0.497 52.471 53.050 -0.137 0.000 0.883 98 N CB -1.132 37.336 38.487 -0.032 0.000 1.202 98 N HN 0.128 nan 8.380 nan 0.000 0.512 99 N N 0.228 118.761 118.700 -0.280 0.000 2.721 99 N HA -0.223 4.794 4.740 0.461 0.000 0.249 99 N C -0.979 174.519 175.510 -0.020 0.000 1.072 99 N CA 1.115 54.086 53.050 -0.131 0.000 0.710 99 N CB -1.708 36.767 38.487 -0.020 0.000 0.993 99 N HN 0.712 nan 8.380 nan 0.000 0.547 100 W N -1.223 119.995 121.300 -0.137 0.000 5.121 100 W HA -0.273 4.661 4.660 0.457 0.000 0.372 100 W C 0.989 177.479 176.519 -0.049 0.000 1.394 100 W CA 0.725 58.010 57.345 -0.101 0.000 0.885 100 W CB -2.454 26.944 29.460 -0.104 0.000 2.520 100 W HN 0.379 nan 8.180 nan 0.000 1.455 101 S N -0.279 115.439 115.700 0.031 0.000 2.671 101 S HA 0.698 5.444 4.470 0.461 0.000 0.272 101 S C 0.167 174.762 174.600 -0.009 0.000 1.174 101 S CA -0.816 57.390 58.200 0.010 0.000 1.004 101 S CB 1.561 64.753 63.200 -0.013 0.000 1.077 101 S HN 0.166 nan 8.310 nan 0.000 0.553 102 K N 0.755 121.126 120.400 -0.048 0.000 2.521 102 K HA 0.408 5.004 4.320 0.461 0.000 0.248 102 K C -1.524 175.151 176.600 0.125 0.000 0.978 102 K CA -0.527 55.734 56.287 -0.043 0.000 0.947 102 K CB 1.264 33.562 32.500 -0.337 0.000 1.165 102 K HN 0.460 nan 8.250 nan 0.000 0.445 103 L N 5.113 126.431 121.223 0.158 0.000 2.281 103 L HA 0.356 4.973 4.340 0.461 0.000 0.285 103 L C -2.506 174.482 176.870 0.197 0.000 1.074 103 L CA -1.649 53.287 54.840 0.160 0.000 0.817 103 L CB 0.410 42.522 42.059 0.089 0.000 1.168 103 L HN 0.359 nan 8.230 nan 0.000 0.434 107 R N 1.811 122.269 120.500 -0.070 0.000 2.489 107 R HA 0.516 5.133 4.340 0.461 0.000 0.287 107 R C -0.519 175.635 176.300 -0.244 0.000 1.053 107 R CA 0.139 55.998 56.100 -0.401 0.000 1.036 107 R CB 0.341 30.414 30.300 -0.379 0.000 0.966 107 R HN 0.557 nan 8.270 nan 0.000 0.432 108 S N 3.203 118.736 115.700 -0.278 0.000 2.616 108 S HA 0.106 4.852 4.470 0.461 0.000 0.276 108 S C -1.145 173.368 174.600 -0.145 0.000 1.159 108 S CA -0.582 57.528 58.200 -0.150 0.000 1.000 108 S CB 0.887 64.041 63.200 -0.077 0.000 1.117 108 S HN 0.855 nan 8.310 nan 0.000 0.464 109 Q N 3.541 123.270 119.800 -0.118 0.000 2.468 109 Q HA -0.222 4.395 4.340 0.461 0.000 0.289 109 Q C 0.221 176.154 176.000 -0.112 0.000 1.299 109 Q CA 0.745 56.491 55.803 -0.095 0.000 0.838 109 Q CB -1.575 27.120 28.738 -0.071 0.000 1.195 109 Q HN 0.858 nan 8.270 nan 0.000 0.456 110 N N -2.472 116.136 118.700 -0.154 0.000 2.936 110 N HA -0.157 4.859 4.740 0.461 0.000 0.236 110 N C -0.381 175.028 175.510 -0.170 0.000 0.930 110 N CA 1.503 54.465 53.050 -0.148 0.000 0.966 110 N CB -0.674 37.764 38.487 -0.082 0.000 1.090 110 N HN 0.465 nan 8.380 nan 0.000 0.592 111 N N -0.421 118.155 118.700 -0.207 0.000 2.815 111 N HA 0.633 5.649 4.740 0.461 0.000 0.315 111 N C -0.671 174.666 175.510 -0.288 0.000 1.320 111 N CA -0.108 52.876 53.050 -0.110 0.000 0.846 111 N CB 0.504 38.977 38.487 -0.023 0.000 1.344 111 N HN -0.081 nan 8.380 nan 0.000 0.593 112 F N -0.084 119.952 119.950 0.144 0.000 2.540 112 F HA 0.567 5.343 4.527 0.414 0.000 0.317 112 F C -0.110 175.804 175.800 0.190 0.000 1.104 112 F CA -0.742 57.354 58.000 0.160 0.000 0.913 112 F CB 1.668 40.783 39.000 0.193 0.000 1.170 112 F HN -0.091 nan 8.300 nan 0.000 0.450 113 V N 1.915 122.010 119.914 0.302 0.000 2.876 113 V HA 0.934 5.330 4.120 0.461 0.000 0.312 113 V C -0.774 175.464 176.094 0.241 0.000 1.085 113 V CA -0.918 61.533 62.300 0.252 0.000 0.945 113 V CB 1.845 33.755 31.823 0.145 0.000 1.017 113 V HN 0.945 nan 8.190 nan 0.000 0.428 114 A N 4.332 127.311 122.820 0.265 0.000 2.515 114 A HA 0.943 5.539 4.320 0.461 0.000 0.298 114 A C -1.323 176.390 177.584 0.216 0.000 1.059 114 A CA -0.509 51.654 52.037 0.210 0.000 0.698 114 A CB 1.536 20.649 19.000 0.188 0.000 1.289 114 A HN 0.718 nan 8.150 nan 0.000 0.404 115 I N 2.062 122.718 120.570 0.143 0.000 2.447 115 I HA 0.474 4.920 4.170 0.461 0.000 0.287 115 I C -1.035 175.104 176.117 0.037 0.000 1.023 115 I CA -0.322 61.045 61.300 0.112 0.000 1.083 115 I CB 1.634 39.718 38.000 0.140 0.000 1.245 115 I HN 0.488 nan 8.210 nan 0.000 0.434 116 L N 4.734 125.944 121.223 -0.022 0.000 2.388 116 L HA 0.497 5.113 4.340 0.461 0.000 0.264 116 L C -1.080 175.695 176.870 -0.158 0.000 0.998 116 L CA -0.941 53.832 54.840 -0.111 0.000 0.817 116 L CB 2.445 44.361 42.059 -0.239 0.000 1.338 116 L HN 0.428 nan 8.230 nan 0.000 0.414 117 D N 3.399 123.714 120.400 -0.143 0.000 2.316 117 D HA 0.517 5.433 4.640 0.461 0.000 0.245 117 D C -0.600 175.610 176.300 -0.150 0.000 1.171 117 D CA 0.226 54.137 54.000 -0.149 0.000 0.856 117 D CB 1.192 41.931 40.800 -0.102 0.000 1.090 117 D HN 0.189 nan 8.370 nan 0.000 0.476 118 L N 4.050 125.171 121.223 -0.171 0.000 2.362 118 L HA 0.448 5.064 4.340 0.461 0.000 0.271 118 L C -2.250 174.602 176.870 -0.031 0.000 1.002 118 L CA -2.118 52.618 54.840 -0.174 0.000 0.818 118 L CB 2.557 44.355 42.059 -0.434 0.000 1.298 118 L HN 0.081 nan 8.230 nan 0.000 0.420 119 P HA 0.073 nan 4.420 nan 0.000 0.272 119 P C -0.807 176.602 177.300 0.182 0.000 1.223 119 P CA -0.308 62.859 63.100 0.112 0.000 0.784 119 P CB 0.544 32.314 31.700 0.116 0.000 0.923 120 E N 0.460 120.720 120.200 0.100 0.000 2.413 120 E HA 0.378 5.004 4.350 0.461 0.000 0.263 120 E C 0.851 177.491 176.600 0.067 0.000 1.015 120 E CA 0.602 57.056 56.400 0.090 0.000 0.916 120 E CB -0.020 29.711 29.700 0.051 0.000 0.947 120 E HN 0.772 nan 8.360 nan 0.000 0.440 121 G N 2.051 110.880 108.800 0.048 0.000 2.331 121 G HA2 -0.138 4.099 3.960 0.461 0.000 0.479 121 G HA3 -0.138 4.099 3.960 0.461 0.000 0.479 121 G C -1.116 173.699 174.900 -0.142 0.000 1.262 121 G CA -0.589 44.485 45.100 -0.043 0.000 1.029 121 G HN 0.653 nan 8.290 nan 0.000 0.487 122 E N 0.046 120.114 120.200 -0.219 0.000 2.354 122 E HA 0.603 5.230 4.350 0.461 0.000 0.269 122 E C -0.806 175.495 176.600 -0.497 0.000 1.036 122 E CA -0.459 55.817 56.400 -0.206 0.000 0.876 122 E CB 0.843 30.485 29.700 -0.096 0.000 1.009 122 E HN 0.577 nan 8.360 nan 0.000 0.416 123 H N 1.864 120.995 119.070 0.101 0.000 2.856 123 H HA 0.213 5.048 4.556 0.466 0.000 0.355 123 H C -0.840 174.625 175.328 0.229 0.000 1.079 123 H CA -0.746 55.416 56.048 0.191 0.000 1.240 123 H CB 1.782 31.748 29.762 0.340 0.000 1.701 123 H HN 0.585 nan 8.280 nan 0.000 0.527 124 Q N 1.922 121.869 119.800 0.245 0.000 2.235 124 Q HA 0.464 5.080 4.340 0.461 0.000 0.256 124 Q C -1.084 174.973 176.000 0.094 0.000 0.951 124 Q CA -0.872 55.061 55.803 0.217 0.000 0.890 124 Q CB 2.457 31.350 28.738 0.259 0.000 1.279 124 Q HN 0.626 nan 8.270 nan 0.000 0.444 125 Y N -1.343 118.983 120.300 0.043 0.000 2.713 125 Y HA 0.723 5.539 4.550 0.443 0.000 0.335 125 Y C -1.594 174.354 175.900 0.081 0.000 1.222 125 Y CA -1.178 56.831 58.100 -0.151 0.000 1.061 125 Y CB 1.604 39.921 38.460 -0.238 0.000 1.314 125 Y HN 0.520 nan 8.280 nan 0.000 0.453 126 K N 0.538 120.978 120.400 0.067 0.000 2.533 126 K HA 0.674 5.271 4.320 0.461 0.000 0.284 126 K C -2.260 174.257 176.600 -0.139 0.000 1.025 126 K CA -0.811 55.520 56.287 0.074 0.000 0.900 126 K CB 2.064 34.815 32.500 0.419 0.000 1.519 126 K HN 0.619 nan 8.250 nan 0.000 0.432 127 F N 0.957 121.055 119.950 0.248 0.000 2.492 127 F HA 0.487 5.107 4.527 0.155 0.000 0.327 127 F C -0.513 175.230 175.800 -0.095 0.000 1.079 127 F CA -0.706 57.272 58.000 -0.036 0.000 0.967 127 F CB 1.252 39.956 39.000 -0.494 0.000 1.169 127 F HN 0.260 nan 8.300 nan 0.000 0.472 128 F N 3.303 123.112 119.950 -0.235 0.000 2.325 128 F HA 0.620 5.407 4.527 0.432 0.000 0.369 128 F C -1.029 174.592 175.800 -0.298 0.000 1.095 128 F CA -1.028 56.694 58.000 -0.462 0.000 1.082 128 F CB 0.675 39.257 39.000 -0.698 0.000 1.289 128 F HN 0.088 nan 8.300 nan 0.000 0.462 129 V N 5.639 125.211 119.914 -0.570 0.000 2.334 129 V HA 0.226 4.622 4.120 0.461 0.000 0.281 129 V C -0.512 175.305 176.094 -0.461 0.000 1.016 129 V CA -0.961 61.029 62.300 -0.517 0.000 0.832 129 V CB 1.109 32.617 31.823 -0.525 0.000 0.999 129 V HN 0.674 nan 8.190 nan 0.000 0.439 130 D N 4.741 124.922 120.400 -0.364 0.000 2.692 130 D HA -0.209 4.707 4.640 0.461 0.000 0.233 130 D C 1.334 177.398 176.300 -0.393 0.000 1.172 130 D CA 1.651 55.490 54.000 -0.270 0.000 0.636 130 D CB -0.943 39.761 40.800 -0.160 0.000 1.028 130 D HN 1.359 nan 8.370 nan 0.000 0.419 131 G N -0.868 107.486 108.800 -0.745 0.000 2.176 131 G HA2 -0.303 3.934 3.960 0.461 0.000 0.253 131 G HA3 -0.303 3.934 3.960 0.461 0.000 0.253 131 G C 0.042 174.311 174.900 -1.051 0.000 0.979 131 G CA 0.133 44.695 45.100 -0.897 0.000 0.641 131 G HN 0.390 nan 8.290 nan 0.000 0.530 132 Q N -0.877 118.331 119.800 -0.987 0.000 2.340 132 Q HA 0.476 5.092 4.340 0.461 0.000 0.268 132 Q C -0.528 175.243 176.000 -0.382 0.000 1.031 132 Q CA -0.796 54.719 55.803 -0.479 0.000 0.804 132 Q CB 1.167 29.782 28.738 -0.205 0.000 1.286 132 Q HN 0.369 nan 8.270 nan 0.000 0.448 133 W N 1.941 123.243 121.300 0.002 0.000 2.251 133 W HA 0.273 5.219 4.660 0.476 0.000 0.327 133 W C 0.163 176.725 176.519 0.071 0.000 1.361 133 W CA 0.473 57.903 57.345 0.142 0.000 1.234 133 W CB 0.880 30.447 29.460 0.178 0.000 1.212 133 W HN 0.280 nan 8.180 nan 0.000 0.557 134 T N 2.699 117.456 114.554 0.338 0.000 2.982 134 T HA 0.167 4.793 4.350 0.461 0.000 0.321 134 T C -0.568 174.354 174.700 0.370 0.000 1.229 134 T CA -0.952 61.288 62.100 0.233 0.000 1.044 134 T CB 1.279 70.181 68.868 0.057 0.000 1.184 134 T HN 0.451 nan 8.240 nan 0.000 0.477 135 H N 0.564 119.851 119.070 0.362 0.000 2.615 135 H HA 0.607 5.438 4.556 0.458 0.000 0.346 135 H C -1.278 174.393 175.328 0.573 0.000 1.200 135 H CA -0.694 55.616 56.048 0.437 0.000 1.264 135 H CB 1.439 31.346 29.762 0.241 0.000 1.699 135 H HN 0.469 nan 8.280 nan 0.000 0.567 136 D N 1.539 122.365 120.400 0.709 0.000 2.347 136 D HA 0.179 5.096 4.640 0.461 0.000 0.235 136 D C -1.849 174.691 176.300 0.399 0.000 1.149 136 D CA -2.553 51.764 54.000 0.529 0.000 0.850 136 D CB 1.449 42.643 40.800 0.658 0.000 1.061 136 D HN 0.293 nan 8.370 nan 0.000 0.487 137 P HA -0.045 nan 4.420 nan 0.000 0.234 137 P C 0.843 178.253 177.300 0.184 0.000 1.167 137 P CA 0.612 63.850 63.100 0.229 0.000 0.763 137 P CB 0.189 31.953 31.700 0.106 0.000 0.835 138 S N -2.761 113.038 115.700 0.166 0.000 2.556 138 S HA 0.129 4.875 4.470 0.461 0.000 0.216 138 S C 0.673 175.388 174.600 0.192 0.000 0.970 138 S CA -0.197 58.087 58.200 0.139 0.000 0.912 138 S CB -0.257 62.994 63.200 0.085 0.000 0.790 138 S HN -0.077 nan 8.310 nan 0.000 0.504 139 E N 1.902 122.257 120.200 0.259 0.000 2.263 139 E HA 0.511 5.137 4.350 0.461 0.000 0.264 139 E C -2.949 173.781 176.600 0.216 0.000 0.923 139 E CA -2.493 54.077 56.400 0.283 0.000 0.802 139 E CB 1.113 31.065 29.700 0.420 0.000 1.228 139 E HN 0.121 nan 8.360 nan 0.000 0.417 140 P HA 0.115 nan 4.420 nan 0.000 0.269 140 P C -0.412 176.935 177.300 0.078 0.000 1.215 140 P CA 0.240 63.411 63.100 0.118 0.000 0.780 140 P CB 0.326 32.093 31.700 0.111 0.000 0.898 141 I N -1.405 119.180 120.570 0.025 0.000 2.892 141 I HA 0.843 5.289 4.170 0.461 0.000 0.306 141 I C -0.988 175.102 176.117 -0.045 0.000 1.078 141 I CA -1.269 60.003 61.300 -0.046 0.000 1.032 141 I CB 2.405 40.312 38.000 -0.154 0.000 1.229 141 I HN 0.130 nan 8.210 nan 0.000 0.435 142 V N 1.564 121.438 119.914 -0.067 0.000 3.087 142 V HA 0.500 4.896 4.120 0.461 0.000 0.306 142 V C -0.590 175.458 176.094 -0.078 0.000 1.187 142 V CA -0.130 62.139 62.300 -0.052 0.000 0.999 142 V CB 2.798 34.607 31.823 -0.022 0.000 1.049 142 V HN 0.957 nan 8.190 nan 0.000 0.431 143 T N 4.071 118.582 114.554 -0.071 0.000 2.743 143 T HA 0.419 5.046 4.350 0.461 0.000 0.293 143 T C 0.272 174.919 174.700 -0.088 0.000 0.945 143 T CA 0.282 62.329 62.100 -0.087 0.000 1.030 143 T CB 0.843 69.666 68.868 -0.075 0.000 0.912 143 T HN 1.075 nan 8.240 nan 0.000 0.483 144 S N 3.584 119.210 115.700 -0.123 0.000 2.617 144 S HA 0.102 4.848 4.470 0.461 0.000 0.259 144 S C 1.259 175.784 174.600 -0.125 0.000 1.301 144 S CA -0.634 57.486 58.200 -0.134 0.000 0.984 144 S CB 0.593 63.658 63.200 -0.224 0.000 0.954 144 S HN 0.556 nan 8.310 nan 0.000 0.572 145 Q N -0.516 119.212 119.800 -0.120 0.000 2.369 145 Q HA 0.040 4.657 4.340 0.461 0.000 0.206 145 Q C 1.655 177.577 176.000 -0.130 0.000 0.963 145 Q CA 0.483 56.223 55.803 -0.106 0.000 0.894 145 Q CB -0.637 28.050 28.738 -0.085 0.000 0.965 145 Q HN 0.732 nan 8.270 nan 0.000 0.475 146 L N -0.171 120.943 121.223 -0.181 0.000 2.478 146 L HA 0.131 4.747 4.340 0.461 0.000 0.223 146 L C 0.720 177.486 176.870 -0.173 0.000 1.140 146 L CA 1.503 56.224 54.840 -0.199 0.000 0.842 146 L CB -0.158 41.729 42.059 -0.287 0.000 0.953 146 L HN 0.326 nan 8.230 nan 0.000 0.452 147 G N -0.035 108.672 108.800 -0.155 0.000 2.248 147 G HA2 -0.228 4.008 3.960 0.461 0.000 0.252 147 G HA3 -0.228 4.008 3.960 0.461 0.000 0.252 147 G C 0.209 175.021 174.900 -0.147 0.000 1.085 147 G CA 0.429 45.452 45.100 -0.128 0.000 0.845 147 G HN 0.720 nan 8.290 nan 0.000 0.494 148 T N -3.507 110.936 114.554 -0.184 0.000 2.901 148 T HA 0.738 5.364 4.350 0.461 0.000 0.293 148 T C -0.372 174.222 174.700 -0.177 0.000 1.084 148 T CA -0.600 61.380 62.100 -0.200 0.000 1.008 148 T CB 2.817 71.496 68.868 -0.314 0.000 1.170 148 T HN 0.881 nan 8.240 nan 0.000 0.509 149 V N 3.048 122.874 119.914 -0.146 0.000 2.383 149 V HA 0.466 4.863 4.120 0.461 0.000 0.275 149 V C -0.388 175.627 176.094 -0.132 0.000 1.036 149 V CA -0.815 61.390 62.300 -0.157 0.000 0.889 149 V CB 0.735 32.433 31.823 -0.209 0.000 0.985 149 V HN 0.820 nan 8.190 nan 0.000 0.459 150 N N 3.408 122.035 118.700 -0.121 0.000 2.384 150 N HA 0.412 5.428 4.740 0.461 0.000 0.301 150 N C -0.397 175.048 175.510 -0.107 0.000 1.133 150 N CA -0.643 52.371 53.050 -0.060 0.000 0.853 150 N CB 1.380 39.885 38.487 0.030 0.000 1.241 150 N HN 0.624 nan 8.380 nan 0.000 0.502 151 N N 0.011 118.592 118.700 -0.197 0.000 2.482 151 N HA 0.306 5.322 4.740 0.461 0.000 0.260 151 N C -0.534 174.867 175.510 -0.182 0.000 1.236 151 N CA -0.041 52.839 53.050 -0.283 0.000 0.938 151 N CB 0.786 38.867 38.487 -0.677 0.000 1.128 151 N HN 0.458 nan 8.380 nan 0.000 0.448 152 I N 2.033 122.611 120.570 0.013 0.000 2.512 152 I HA 0.498 4.944 4.170 0.461 0.000 0.287 152 I C -1.493 174.725 176.117 0.169 0.000 1.069 152 I CA -0.661 60.709 61.300 0.117 0.000 1.056 152 I CB 0.937 38.977 38.000 0.068 0.000 1.229 152 I HN 0.498 nan 8.210 nan 0.000 0.429 153 I N 3.814 124.496 120.570 0.186 0.000 3.145 153 I HA 0.723 5.169 4.170 0.461 0.000 0.313 153 I C -0.998 175.080 176.117 -0.065 0.000 1.122 153 I CA -0.781 60.512 61.300 -0.012 0.000 0.987 153 I CB 1.862 39.615 38.000 -0.412 0.000 1.236 153 I HN 0.670 nan 8.210 nan 0.000 0.453 154 Q N 1.994 121.725 119.800 -0.114 0.000 2.309 154 Q HA 0.658 5.274 4.340 0.461 0.000 0.270 154 Q C -1.749 174.266 176.000 0.024 0.000 1.023 154 Q CA -0.734 55.064 55.803 -0.009 0.000 0.758 154 Q CB 1.860 30.627 28.738 0.047 0.000 1.247 154 Q HN 0.719 nan 8.270 nan 0.000 0.455 155 V N 5.079 125.037 119.914 0.073 0.000 2.572 155 V HA 0.158 4.555 4.120 0.461 0.000 0.291 155 V C 0.296 176.468 176.094 0.131 0.000 1.039 155 V CA 0.469 62.855 62.300 0.144 0.000 1.055 155 V CB 0.947 32.853 31.823 0.138 0.000 0.969 155 V HN 0.865 nan 8.190 nan 0.000 0.482 156 K N 3.706 124.190 120.400 0.139 0.000 3.690 156 K HA 0.512 5.108 4.320 0.461 0.000 0.291 156 K C 0.339 176.975 176.600 0.059 0.000 0.984 156 K CA -0.818 55.524 56.287 0.091 0.000 1.581 156 K CB 0.338 32.896 32.500 0.097 0.000 3.336 156 K HN 0.186 nan 8.250 nan 0.000 0.998 157 K N 1.425 121.852 120.400 0.046 0.000 2.399 157 K HA 0.203 4.799 4.320 0.461 0.000 0.204 157 K C -0.474 176.135 176.600 0.014 0.000 1.023 157 K CA 0.238 56.540 56.287 0.025 0.000 1.127 157 K CB 1.119 33.633 32.500 0.023 0.000 0.856 157 K HN 0.328 nan 8.250 nan 0.000 0.514 158 T N 2.387 116.948 114.554 0.013 0.000 2.874 158 T HA 0.174 4.800 4.350 0.461 0.000 0.321 158 T C -0.634 174.051 174.700 -0.025 0.000 1.075 158 T CA -0.748 61.351 62.100 -0.001 0.000 0.966 158 T CB 1.041 69.903 68.868 -0.011 0.000 1.001 158 T HN -0.039 nan 8.240 nan 0.000 0.476 159 D N 2.162 122.550 120.400 -0.020 0.000 2.533 159 D HA 0.038 4.955 4.640 0.461 0.000 0.236 159 D C 0.689 177.008 176.300 0.032 0.000 1.137 159 D CA 0.454 54.408 54.000 -0.077 0.000 0.867 159 D CB -0.103 40.724 40.800 0.046 0.000 1.170 159 D HN 0.629 nan 8.370 nan 0.000 0.474 160 F N -1.019 118.891 119.950 -0.067 0.000 3.074 160 F HA -0.260 4.538 4.527 0.452 0.000 0.289 160 F C 1.011 176.721 175.800 -0.150 0.000 0.863 160 F CA 0.464 58.408 58.000 -0.093 0.000 1.121 160 F CB -1.639 37.318 39.000 -0.071 0.000 1.169 160 F HN 0.405 nan 8.300 nan 0.000 0.570 161 E N 0.828 120.965 120.200 -0.104 0.000 2.413 161 E HA 0.335 4.961 4.350 0.461 0.000 0.263 161 E C -0.334 175.985 176.600 -0.469 0.000 1.015 161 E CA -0.194 56.030 56.400 -0.293 0.000 0.916 161 E CB 0.826 30.304 29.700 -0.371 0.000 0.947 161 E HN 0.132 nan 8.360 nan 0.000 0.440 162 V N 5.570 125.160 119.914 -0.540 0.000 2.427 162 V HA 0.356 4.752 4.120 0.461 0.000 0.286 162 V C -0.397 175.264 176.094 -0.721 0.000 1.034 162 V CA -0.319 61.702 62.300 -0.464 0.000 0.893 162 V CB 0.546 32.245 31.823 -0.206 0.000 0.982 162 V HN 0.553 nan 8.190 nan 0.000 0.452 163 F N 0.000 119.819 119.950 -0.219 0.000 2.286 163 F HA 0.000 4.793 4.527 0.443 0.000 0.279 163 F CA 0.000 57.947 58.000 -0.088 0.000 1.383 163 F CB 0.000 38.842 39.000 -0.263 0.000 1.145 163 F HN 0.000 nan 8.300 nan 0.000 0.574