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 3evi_1_B DATA FIRST_RESID 88 DATA SEQUENCE KFGELREISG NQYVNEVTNA EEDVWVIIHL YRSSIPMCLL VNQHLSLLAR DATA SEQUENCE KFPETKFVKA IVNSCIQHYH DNCLPTIFVY KNGQIEAKFI GIIECGGINL DATA SEQUENCE KLEELEWKLA EVGAIQTD 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 88 K HA 0.000 nan 4.320 nan 0.000 0.191 88 K C 0.000 176.300 176.600 -0.500 0.000 0.988 88 K CA 0.000 56.096 56.287 -0.319 0.000 0.838 88 K CB 0.000 32.273 32.500 -0.378 0.000 1.064 89 F N -0.610 119.388 119.950 0.080 0.000 2.056 89 F HA 0.438 4.963 4.527 -0.002 0.000 0.210 89 F C 1.548 177.388 175.800 0.066 0.000 1.238 89 F CA 0.838 58.890 58.000 0.087 0.000 1.288 89 F CB 0.226 39.310 39.000 0.140 0.000 1.811 89 F HN 0.269 nan 8.300 nan 0.000 0.251 90 G N -0.725 108.270 108.800 0.325 0.000 2.259 90 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.217 90 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.217 90 G C -0.033 174.895 174.900 0.048 0.000 1.001 90 G CA -0.182 44.998 45.100 0.134 0.000 0.627 90 G HN 0.303 nan 8.290 nan 0.000 0.501 91 E N -0.301 119.947 120.200 0.080 0.000 2.288 91 E HA 0.603 4.952 4.350 -0.002 0.000 0.268 91 E C -0.741 175.883 176.600 0.040 0.000 0.885 91 E CA -0.956 55.457 56.400 0.022 0.000 0.767 91 E CB 2.408 32.128 29.700 0.033 0.000 1.220 91 E HN 0.327 nan 8.360 nan 0.000 0.427 92 L N 2.723 123.946 121.223 -0.000 0.000 2.360 92 L HA 0.228 4.566 4.340 -0.002 0.000 0.276 92 L C -0.327 176.575 176.870 0.054 0.000 1.121 92 L CA 0.268 55.137 54.840 0.050 0.000 0.845 92 L CB 0.199 42.267 42.059 0.014 0.000 1.143 92 L HN 0.299 nan 8.230 nan 0.000 0.452 93 R N 3.797 124.340 120.500 0.071 0.000 2.599 93 R HA 0.351 4.689 4.340 -0.002 0.000 0.295 93 R C -0.944 175.393 176.300 0.061 0.000 0.963 93 R CA -0.947 55.188 56.100 0.058 0.000 0.883 93 R CB 1.669 32.003 30.300 0.057 0.000 1.171 93 R HN 0.560 nan 8.270 nan 0.000 0.450 94 E N 3.411 123.651 120.200 0.067 0.000 2.316 94 E HA 0.228 4.576 4.350 -0.002 0.000 0.275 94 E C -0.468 176.168 176.600 0.060 0.000 1.029 94 E CA -0.312 56.140 56.400 0.088 0.000 0.871 94 E CB 0.558 30.316 29.700 0.096 0.000 1.022 94 E HN 0.508 nan 8.360 nan 0.000 0.418 95 I N 0.339 120.943 120.570 0.058 0.000 3.002 95 I HA 0.621 4.790 4.170 -0.002 0.000 0.310 95 I C -0.315 175.825 176.117 0.037 0.000 1.087 95 I CA -0.901 60.419 61.300 0.033 0.000 1.017 95 I CB 2.324 40.326 38.000 0.004 0.000 1.226 95 I HN 0.286 nan 8.210 nan 0.000 0.443 96 S N 1.741 117.458 115.700 0.028 0.000 2.694 96 S HA 0.451 4.920 4.470 -0.002 0.000 0.278 96 S C 1.133 175.761 174.600 0.047 0.000 1.152 96 S CA -0.093 58.120 58.200 0.022 0.000 1.010 96 S CB 1.318 64.524 63.200 0.010 0.000 1.104 96 S HN 0.963 nan 8.310 nan 0.000 0.547 97 G N 1.497 110.314 108.800 0.028 0.000 2.418 97 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.217 97 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.217 97 G C 0.902 175.837 174.900 0.058 0.000 1.158 97 G CA 0.938 46.062 45.100 0.040 0.000 0.771 97 G HN 0.875 nan 8.290 nan 0.000 0.545 98 N N -0.259 118.460 118.700 0.031 0.000 2.571 98 N HA -0.009 4.729 4.740 -0.002 0.000 0.189 98 N C 1.651 177.186 175.510 0.041 0.000 1.154 98 N CA 0.228 53.295 53.050 0.029 0.000 0.907 98 N CB -0.089 38.404 38.487 0.011 0.000 0.977 98 N HN 0.405 nan 8.380 nan 0.000 0.449 99 Q N -0.865 118.965 119.800 0.052 0.000 2.319 99 Q HA 0.010 4.349 4.340 -0.002 0.000 0.209 99 Q C 0.674 176.696 176.000 0.037 0.000 0.884 99 Q CA -0.201 55.622 55.803 0.034 0.000 0.938 99 Q CB 0.019 28.766 28.738 0.016 0.000 1.098 99 Q HN 0.375 nan 8.270 nan 0.000 0.517 100 Y N 1.342 121.613 120.300 -0.048 0.000 2.097 100 Y HA -0.314 4.234 4.550 -0.003 0.000 0.282 100 Y C 2.073 177.914 175.900 -0.099 0.000 1.152 100 Y CA 1.635 59.690 58.100 -0.075 0.000 1.136 100 Y CB -0.247 38.174 38.460 -0.066 0.000 0.975 100 Y HN -0.134 nan 8.280 nan 0.000 0.498 101 V N 1.020 121.060 119.914 0.210 0.000 2.332 101 V HA -0.359 3.760 4.120 -0.002 0.000 0.248 101 V C 2.113 178.214 176.094 0.011 0.000 1.055 101 V CA 2.218 64.585 62.300 0.112 0.000 1.038 101 V CB -0.714 31.152 31.823 0.070 0.000 0.651 101 V HN 0.496 nan 8.190 nan 0.000 0.450 102 N N -0.050 118.649 118.700 -0.001 0.000 2.080 102 N HA -0.125 4.614 4.740 -0.002 0.000 0.189 102 N C 1.817 177.294 175.510 -0.055 0.000 1.036 102 N CA 1.277 54.316 53.050 -0.019 0.000 0.846 102 N CB -0.276 38.208 38.487 -0.005 0.000 1.015 102 N HN 0.510 nan 8.380 nan 0.000 0.423 103 E N 0.343 120.486 120.200 -0.094 0.000 2.216 103 E HA 0.003 4.352 4.350 -0.002 0.000 0.192 103 E C 1.653 178.114 176.600 -0.232 0.000 0.988 103 E CA 0.479 56.798 56.400 -0.136 0.000 0.834 103 E CB 0.416 30.031 29.700 -0.141 0.000 0.772 103 E HN 0.178 nan 8.360 nan 0.000 0.479 104 V N -0.163 119.545 119.914 -0.344 0.000 2.950 104 V HA -0.052 4.067 4.120 -0.002 0.000 0.231 104 V C 2.092 177.942 176.094 -0.407 0.000 1.205 104 V CA 1.099 63.077 62.300 -0.537 0.000 1.239 104 V CB -0.130 31.045 31.823 -1.079 0.000 1.050 104 V HN 0.101 nan 8.190 nan 0.000 0.498 105 T N 0.994 115.386 114.554 -0.270 0.000 2.904 105 T HA -0.044 4.305 4.350 -0.002 0.000 0.267 105 T C 1.166 175.842 174.700 -0.041 0.000 1.059 105 T CA 1.287 63.336 62.100 -0.085 0.000 1.137 105 T CB -0.183 68.700 68.868 0.025 0.000 0.879 105 T HN 0.304 nan 8.240 nan 0.000 0.467 106 N N 1.133 119.801 118.700 -0.054 0.000 2.328 106 N HA 0.428 5.167 4.740 -0.002 0.000 0.247 106 N C -0.063 175.429 175.510 -0.030 0.000 1.165 106 N CA -0.231 52.802 53.050 -0.028 0.000 0.873 106 N CB 0.312 38.791 38.487 -0.014 0.000 1.125 106 N HN 0.360 nan 8.380 nan 0.000 0.513 107 A N 0.501 123.290 122.820 -0.051 0.000 2.466 107 A HA 0.105 4.424 4.320 -0.002 0.000 0.238 107 A C 0.673 178.261 177.584 0.006 0.000 1.074 107 A CA -0.202 51.818 52.037 -0.029 0.000 0.774 107 A CB 0.192 19.153 19.000 -0.066 0.000 1.015 107 A HN 0.256 nan 8.150 nan 0.000 0.498 108 E N 0.683 120.916 120.200 0.055 0.000 2.829 108 E HA -0.062 4.287 4.350 -0.002 0.000 0.264 108 E C 0.460 177.078 176.600 0.030 0.000 0.922 108 E CA 0.904 57.341 56.400 0.061 0.000 0.960 108 E CB 0.162 29.934 29.700 0.120 0.000 0.918 108 E HN 0.625 nan 8.360 nan 0.000 0.497 109 E N 4.124 124.330 120.200 0.009 0.000 2.558 109 E HA -0.134 4.215 4.350 -0.002 0.000 0.255 109 E C -0.410 176.178 176.600 -0.020 0.000 0.968 109 E CA 0.671 57.061 56.400 -0.016 0.000 0.939 109 E CB 0.176 29.867 29.700 -0.014 0.000 0.921 109 E HN 0.566 nan 8.360 nan 0.000 0.477 110 D N 1.637 121.994 120.400 -0.071 0.000 2.954 110 D HA -0.140 4.499 4.640 -0.002 0.000 0.200 110 D C -0.907 175.341 176.300 -0.087 0.000 1.022 110 D CA 0.865 54.808 54.000 -0.096 0.000 1.003 110 D CB -1.109 39.675 40.800 -0.025 0.000 1.073 110 D HN 0.262 nan 8.370 nan 0.000 0.438 111 V N 0.924 120.810 119.914 -0.046 0.000 2.439 111 V HA 0.323 4.442 4.120 -0.002 0.000 0.282 111 V C 0.441 176.509 176.094 -0.044 0.000 1.039 111 V CA -0.573 61.767 62.300 0.067 0.000 0.913 111 V CB 0.955 32.893 31.823 0.192 0.000 0.983 111 V HN 0.016 nan 8.190 nan 0.000 0.460 112 W N 3.707 125.015 121.300 0.012 0.000 2.287 112 W HA 0.533 5.192 4.660 -0.002 0.000 0.313 112 W C -0.242 176.205 176.519 -0.121 0.000 1.267 112 W CA -0.276 57.044 57.345 -0.043 0.000 1.201 112 W CB 0.815 30.235 29.460 -0.067 0.000 1.196 112 W HN 0.294 nan 8.180 nan 0.000 0.536 113 V N 5.743 125.711 119.914 0.090 0.000 2.495 113 V HA 0.433 4.552 4.120 -0.002 0.000 0.298 113 V C -0.203 175.889 176.094 -0.003 0.000 1.031 113 V CA -1.119 61.146 62.300 -0.057 0.000 0.871 113 V CB 1.474 33.231 31.823 -0.111 0.000 0.988 113 V HN 0.315 nan 8.190 nan 0.000 0.432 114 I N 5.670 126.134 120.570 -0.175 0.000 2.359 114 I HA 0.456 4.624 4.170 -0.002 0.000 0.284 114 I C -0.600 175.495 176.117 -0.037 0.000 1.018 114 I CA -0.350 60.875 61.300 -0.126 0.000 1.173 114 I CB 1.524 39.263 38.000 -0.434 0.000 1.326 114 I HN 0.549 nan 8.210 nan 0.000 0.462 115 I N 6.441 127.068 120.570 0.095 0.000 2.354 115 I HA 0.273 4.442 4.170 -0.002 0.000 0.292 115 I C -0.357 175.880 176.117 0.200 0.000 0.989 115 I CA 0.065 61.427 61.300 0.103 0.000 1.188 115 I CB 0.848 38.856 38.000 0.015 0.000 1.342 115 I HN 0.522 nan 8.210 nan 0.000 0.457 116 H N 8.021 127.135 119.070 0.074 0.000 2.597 116 H HA 0.345 4.901 4.556 -0.001 0.000 0.303 116 H C -1.366 174.050 175.328 0.147 0.000 1.057 116 H CA -1.048 55.043 56.048 0.072 0.000 1.261 116 H CB 1.023 30.801 29.762 0.025 0.000 1.397 116 H HN 0.459 nan 8.280 nan 0.000 0.461 117 L N 7.516 128.725 121.223 -0.023 0.000 2.278 117 L HA 0.138 4.477 4.340 -0.002 0.000 0.287 117 L C -0.758 175.986 176.870 -0.209 0.000 1.072 117 L CA -0.106 54.669 54.840 -0.109 0.000 0.819 117 L CB -0.445 41.515 42.059 -0.166 0.000 1.176 117 L HN 0.575 nan 8.230 nan 0.000 0.435 118 Y N 2.641 122.694 120.300 -0.411 0.000 2.644 118 Y HA 0.824 5.374 4.550 -0.001 0.000 0.338 118 Y C -0.935 174.872 175.900 -0.155 0.000 1.119 118 Y CA -1.550 56.327 58.100 -0.371 0.000 1.060 118 Y CB 1.559 39.617 38.460 -0.669 0.000 1.294 118 Y HN 0.412 nan 8.280 nan 0.000 0.472 119 R N 0.731 121.163 120.500 -0.114 0.000 2.621 119 R HA 0.377 4.715 4.340 -0.002 0.000 0.284 119 R C -0.030 176.307 176.300 0.062 0.000 0.998 119 R CA -0.796 55.208 56.100 -0.161 0.000 0.895 119 R CB 2.262 32.523 30.300 -0.064 0.000 1.195 119 R HN 0.946 nan 8.270 nan 0.000 0.450 120 S N 0.313 116.042 115.700 0.050 0.000 2.500 120 S HA -0.090 4.379 4.470 -0.002 0.000 0.239 120 S C 1.230 175.881 174.600 0.086 0.000 0.989 120 S CA 1.142 59.426 58.200 0.140 0.000 0.951 120 S CB 0.108 63.378 63.200 0.117 0.000 0.759 120 S HN 0.580 nan 8.310 nan 0.000 0.523 121 S N 0.727 116.459 115.700 0.054 0.000 2.522 121 S HA 0.199 4.667 4.470 -0.002 0.000 0.227 121 S C 0.582 175.215 174.600 0.055 0.000 0.986 121 S CA 0.379 58.605 58.200 0.043 0.000 0.929 121 S CB 0.002 63.219 63.200 0.028 0.000 0.769 121 S HN 0.421 nan 8.310 nan 0.000 0.529 122 I N 3.145 123.761 120.570 0.076 0.000 2.359 122 I HA 0.211 4.380 4.170 -0.002 0.000 0.284 122 I C -1.716 174.451 176.117 0.083 0.000 1.018 122 I CA -2.480 58.869 61.300 0.080 0.000 1.173 122 I CB 1.986 40.044 38.000 0.097 0.000 1.326 122 I HN -0.096 nan 8.210 nan 0.000 0.462 123 P HA -0.259 nan 4.420 nan 0.000 0.217 123 P C 1.768 179.092 177.300 0.039 0.000 1.162 123 P CA 1.633 64.758 63.100 0.042 0.000 0.901 123 P CB 0.129 31.847 31.700 0.030 0.000 0.793 124 M N -1.000 118.629 119.600 0.048 0.000 2.108 124 M HA -0.215 4.264 4.480 -0.002 0.000 0.257 124 M C 2.303 178.639 176.300 0.061 0.000 1.071 124 M CA 1.844 57.171 55.300 0.044 0.000 1.093 124 M CB -1.350 31.288 32.600 0.063 0.000 1.345 124 M HN 0.058 nan 8.290 nan 0.000 0.403 125 C N -0.034 119.348 119.300 0.137 0.000 2.432 125 C HA -0.157 4.302 4.460 -0.002 0.000 0.277 125 C C 2.790 177.864 174.990 0.140 0.000 1.249 125 C CA 0.538 59.708 59.018 0.252 0.000 1.725 125 C CB -1.159 26.773 27.740 0.319 0.000 2.028 125 C HN 0.529 nan 8.230 nan 0.000 0.477 126 L N 0.307 121.580 121.223 0.084 0.000 2.013 126 L HA -0.213 4.125 4.340 -0.002 0.000 0.212 126 L C 2.552 179.379 176.870 -0.072 0.000 1.073 126 L CA 1.447 56.296 54.840 0.015 0.000 0.753 126 L CB -0.760 41.312 42.059 0.022 0.000 0.890 126 L HN 0.372 nan 8.230 nan 0.000 0.432 127 L N -0.852 120.311 121.223 -0.100 0.000 2.093 127 L HA -0.116 4.223 4.340 -0.002 0.000 0.208 127 L C 2.244 178.869 176.870 -0.407 0.000 1.085 127 L CA 1.467 56.165 54.840 -0.236 0.000 0.755 127 L CB -0.240 41.713 42.059 -0.177 0.000 0.904 127 L HN -0.093 nan 8.230 nan 0.000 0.435 128 V N 0.124 119.881 119.914 -0.261 0.000 2.453 128 V HA -0.192 3.927 4.120 -0.002 0.000 0.247 128 V C 2.315 178.241 176.094 -0.280 0.000 1.048 128 V CA 1.566 63.686 62.300 -0.301 0.000 1.049 128 V CB -0.813 30.781 31.823 -0.381 0.000 0.672 128 V HN 0.502 nan 8.190 nan 0.000 0.457 129 N N 0.148 118.718 118.700 -0.216 0.000 2.223 129 N HA -0.169 4.570 4.740 -0.002 0.000 0.185 129 N C 1.891 177.322 175.510 -0.131 0.000 1.016 129 N CA 1.160 54.117 53.050 -0.154 0.000 0.863 129 N CB -0.241 38.136 38.487 -0.183 0.000 0.983 129 N HN 0.579 nan 8.380 nan 0.000 0.429 130 Q N 0.138 119.829 119.800 -0.181 0.000 2.020 130 Q HA -0.146 4.193 4.340 -0.002 0.000 0.202 130 Q C 1.641 177.611 176.000 -0.050 0.000 0.982 130 Q CA 1.121 56.838 55.803 -0.144 0.000 0.838 130 Q CB -0.552 28.058 28.738 -0.212 0.000 0.899 130 Q HN 0.584 nan 8.270 nan 0.000 0.423 131 H N 0.753 119.788 119.070 -0.058 0.000 2.353 131 H HA -0.012 4.543 4.556 -0.002 0.000 0.300 131 H C 2.249 177.546 175.328 -0.052 0.000 1.090 131 H CA 0.875 56.894 56.048 -0.047 0.000 1.327 131 H CB -0.407 29.330 29.762 -0.042 0.000 1.383 131 H HN 0.147 nan 8.280 nan 0.000 0.508 132 L N 0.075 121.337 121.223 0.065 0.000 2.201 132 L HA -0.107 4.232 4.340 -0.002 0.000 0.212 132 L C 2.366 179.163 176.870 -0.122 0.000 1.105 132 L CA 0.654 55.518 54.840 0.041 0.000 0.775 132 L CB -0.183 41.941 42.059 0.109 0.000 0.913 132 L HN 0.153 nan 8.230 nan 0.000 0.440 133 S N -0.066 115.581 115.700 -0.088 0.000 2.355 133 S HA -0.122 4.347 4.470 -0.002 0.000 0.222 133 S C 1.850 176.362 174.600 -0.148 0.000 1.031 133 S CA 0.872 59.004 58.200 -0.114 0.000 0.993 133 S CB -0.178 62.982 63.200 -0.067 0.000 0.859 133 S HN 0.161 nan 8.310 nan 0.000 0.453 134 L N 1.525 122.691 121.223 -0.095 0.000 2.046 134 L HA 0.064 4.403 4.340 -0.002 0.000 0.208 134 L C 2.102 178.885 176.870 -0.144 0.000 1.077 134 L CA 1.439 56.226 54.840 -0.088 0.000 0.747 134 L CB -1.217 40.829 42.059 -0.022 0.000 0.896 134 L HN 0.301 nan 8.230 nan 0.000 0.432 135 L N -1.427 119.701 121.223 -0.158 0.000 2.109 135 L HA -0.143 4.196 4.340 -0.002 0.000 0.207 135 L C 2.651 179.242 176.870 -0.466 0.000 1.086 135 L CA 0.913 55.679 54.840 -0.123 0.000 0.760 135 L CB -0.759 41.348 42.059 0.079 0.000 0.910 135 L HN 0.235 nan 8.230 nan 0.000 0.437 136 A N 0.795 123.014 122.820 -1.002 0.000 1.884 136 A HA -0.282 4.037 4.320 -0.002 0.000 0.219 136 A C 2.382 179.763 177.584 -0.338 0.000 1.197 136 A CA 2.116 53.527 52.037 -1.042 0.000 0.637 136 A CB -0.624 17.989 19.000 -0.644 0.000 0.827 136 A HN 0.386 nan 8.150 nan 0.000 0.450 137 R N -0.739 119.616 120.500 -0.242 0.000 2.120 137 R HA -0.123 4.216 4.340 -0.002 0.000 0.234 137 R C 2.303 178.493 176.300 -0.183 0.000 1.123 137 R CA 1.550 57.562 56.100 -0.147 0.000 0.975 137 R CB -0.310 29.915 30.300 -0.124 0.000 0.866 137 R HN 0.634 nan 8.270 nan 0.000 0.446 138 K N 0.352 120.576 120.400 -0.294 0.000 2.217 138 K HA -0.039 4.280 4.320 -0.002 0.000 0.202 138 K C -0.288 175.826 176.600 -0.811 0.000 1.051 138 K CA 0.849 56.789 56.287 -0.578 0.000 0.952 138 K CB 0.322 32.369 32.500 -0.755 0.000 0.736 138 K HN -0.007 nan 8.250 nan 0.000 0.453 139 F N 0.895 120.863 119.950 0.031 0.000 2.531 139 F HA 0.310 4.836 4.527 -0.002 0.000 0.333 139 F C -1.999 173.930 175.800 0.216 0.000 1.292 139 F CA -2.297 55.786 58.000 0.138 0.000 1.184 139 F CB 1.681 40.813 39.000 0.219 0.000 1.426 139 F HN -0.051 nan 8.300 nan 0.000 0.559 140 P HA -0.123 nan 4.420 nan 0.000 0.230 140 P C 1.074 178.604 177.300 0.385 0.000 1.158 140 P CA 1.159 64.421 63.100 0.269 0.000 0.769 140 P CB 0.517 32.294 31.700 0.128 0.000 0.807 141 E N -0.021 120.397 120.200 0.363 0.000 2.152 141 E HA -0.014 4.335 4.350 -0.002 0.000 0.192 141 E C 0.533 177.445 176.600 0.521 0.000 0.983 141 E CA 0.866 57.489 56.400 0.371 0.000 0.818 141 E CB -0.689 29.174 29.700 0.272 0.000 0.758 141 E HN 0.239 nan 8.360 nan 0.000 0.467 142 T N 1.729 116.569 114.554 0.477 0.000 2.856 142 T HA 0.156 4.504 4.350 -0.002 0.000 0.292 142 T C 0.262 175.057 174.700 0.158 0.000 0.980 142 T CA -0.275 62.006 62.100 0.301 0.000 1.091 142 T CB 1.573 70.521 68.868 0.135 0.000 0.936 142 T HN -0.109 nan 8.240 nan 0.000 0.503 143 K N 2.702 122.917 120.400 -0.308 0.000 2.297 143 K HA 0.315 4.634 4.320 -0.002 0.000 0.286 143 K C -1.266 175.124 176.600 -0.349 0.000 1.053 143 K CA -0.258 55.589 56.287 -0.733 0.000 0.940 143 K CB 0.297 32.213 32.500 -0.973 0.000 1.019 143 K HN 0.460 nan 8.250 nan 0.000 0.475 144 F N 4.705 124.523 119.950 -0.220 0.000 2.445 144 F HA 0.251 4.777 4.527 -0.002 0.000 0.348 144 F C -0.215 175.539 175.800 -0.078 0.000 1.125 144 F CA -0.810 57.142 58.000 -0.079 0.000 0.983 144 F CB 1.674 40.667 39.000 -0.013 0.000 1.198 144 F HN 0.181 nan 8.300 nan 0.000 0.436 145 V N 1.334 121.287 119.914 0.065 0.000 2.914 145 V HA 0.757 4.875 4.120 -0.002 0.000 0.314 145 V C -1.119 175.027 176.094 0.088 0.000 1.084 145 V CA -0.930 61.397 62.300 0.045 0.000 0.963 145 V CB 2.013 33.808 31.823 -0.046 0.000 1.025 145 V HN 0.658 nan 8.190 nan 0.000 0.432 146 K N 2.358 122.817 120.400 0.099 0.000 2.426 146 K HA 0.947 5.266 4.320 -0.002 0.000 0.251 146 K C -1.209 175.528 176.600 0.228 0.000 0.941 146 K CA -0.348 56.027 56.287 0.147 0.000 0.808 146 K CB 2.419 34.938 32.500 0.031 0.000 1.265 146 K HN 1.773 nan 8.250 nan 0.000 0.432 147 A N 3.654 126.662 122.820 0.313 0.000 2.517 147 A HA 0.486 4.805 4.320 -0.002 0.000 0.297 147 A C -0.915 176.627 177.584 -0.071 0.000 1.050 147 A CA -0.929 51.207 52.037 0.164 0.000 0.694 147 A CB 0.784 19.839 19.000 0.093 0.000 1.277 147 A HN 0.711 nan 8.150 nan 0.000 0.400 148 I N 3.349 123.725 120.570 -0.323 0.000 2.421 148 I HA 0.061 4.230 4.170 -0.002 0.000 0.291 148 I C 1.778 177.719 176.117 -0.295 0.000 1.089 148 I CA -0.318 60.650 61.300 -0.554 0.000 1.354 148 I CB 1.022 38.739 38.000 -0.472 0.000 1.413 148 I HN 0.605 nan 8.210 nan 0.000 0.513 149 V N 3.303 123.042 119.914 -0.291 0.000 2.439 149 V HA -0.323 3.796 4.120 -0.002 0.000 0.253 149 V C 1.917 177.897 176.094 -0.189 0.000 1.074 149 V CA 1.857 64.002 62.300 -0.258 0.000 1.076 149 V CB -1.029 30.582 31.823 -0.354 0.000 0.664 149 V HN 0.791 nan 8.190 nan 0.000 0.461 150 N N 1.651 120.255 118.700 -0.161 0.000 2.258 150 N HA -0.134 4.605 4.740 -0.002 0.000 0.187 150 N C 1.836 177.273 175.510 -0.122 0.000 1.012 150 N CA 1.995 54.968 53.050 -0.128 0.000 0.870 150 N CB -0.414 38.002 38.487 -0.117 0.000 0.977 150 N HN 0.847 nan 8.380 nan 0.000 0.434 151 S N -2.100 113.530 115.700 -0.116 0.000 2.557 151 S HA 0.207 4.676 4.470 -0.002 0.000 0.223 151 S C 1.616 176.170 174.600 -0.076 0.000 0.969 151 S CA -0.462 57.686 58.200 -0.087 0.000 0.927 151 S CB -0.210 62.950 63.200 -0.068 0.000 0.806 151 S HN 0.270 nan 8.310 nan 0.000 0.489 152 C N 0.691 119.932 119.300 -0.099 0.000 2.426 152 C HA 0.559 5.017 4.460 -0.002 0.000 0.318 152 C C 0.556 175.464 174.990 -0.136 0.000 1.451 152 C CA -0.320 58.633 59.018 -0.108 0.000 2.090 152 C CB -0.478 27.203 27.740 -0.097 0.000 2.151 152 C HN 0.568 nan 8.230 nan 0.000 0.608 153 I N 1.413 121.893 120.570 -0.149 0.000 2.439 153 I HA 0.265 4.434 4.170 -0.002 0.000 0.285 153 I C -0.341 175.739 176.117 -0.062 0.000 1.021 153 I CA 0.063 61.309 61.300 -0.090 0.000 1.091 153 I CB 1.185 39.156 38.000 -0.050 0.000 1.242 153 I HN 0.344 nan 8.210 nan 0.000 0.439 154 Q N 5.621 125.369 119.800 -0.086 0.000 2.327 154 Q HA 0.182 4.521 4.340 -0.002 0.000 0.254 154 Q C -0.211 175.713 176.000 -0.127 0.000 0.952 154 Q CA 0.178 55.865 55.803 -0.194 0.000 0.884 154 Q CB 0.356 28.903 28.738 -0.318 0.000 1.224 154 Q HN 0.751 nan 8.270 nan 0.000 0.422 155 H N -0.283 118.771 119.070 -0.026 0.000 2.969 155 H HA -0.241 4.315 4.556 -0.001 0.000 0.269 155 H C -1.339 173.869 175.328 -0.200 0.000 1.230 155 H CA 0.470 56.453 56.048 -0.109 0.000 1.123 155 H CB -2.021 27.677 29.762 -0.107 0.000 1.289 155 H HN 0.574 nan 8.280 nan 0.000 0.364 156 Y N 1.697 121.922 120.300 -0.125 0.000 2.511 156 Y HA 0.143 4.693 4.550 -0.001 0.000 0.332 156 Y C 0.899 176.708 175.900 -0.151 0.000 1.177 156 Y CA -0.028 58.006 58.100 -0.110 0.000 1.422 156 Y CB 0.358 38.794 38.460 -0.040 0.000 1.271 156 Y HN 0.222 nan 8.280 nan 0.000 0.550 157 H N 4.763 123.652 119.070 -0.301 0.000 2.580 157 H HA 0.057 4.612 4.556 -0.000 0.000 0.322 157 H C 0.819 176.069 175.328 -0.129 0.000 1.082 157 H CA -0.170 55.773 56.048 -0.175 0.000 1.383 157 H CB 0.891 30.542 29.762 -0.185 0.000 1.450 157 H HN 0.721 nan 8.280 nan 0.000 0.505 158 D N 2.130 122.591 120.400 0.101 0.000 2.170 158 D HA -0.259 4.380 4.640 -0.002 0.000 0.193 158 D C 1.529 177.871 176.300 0.069 0.000 1.004 158 D CA 2.028 56.081 54.000 0.088 0.000 0.860 158 D CB -0.260 40.587 40.800 0.079 0.000 0.931 158 D HN 0.801 nan 8.370 nan 0.000 0.448 159 N N -0.605 118.121 118.700 0.045 0.000 2.519 159 N HA -0.120 4.619 4.740 -0.002 0.000 0.186 159 N C 1.171 176.690 175.510 0.014 0.000 1.062 159 N CA 0.850 53.912 53.050 0.021 0.000 0.910 159 N CB -0.299 38.182 38.487 -0.010 0.000 0.958 159 N HN 0.117 nan 8.380 nan 0.000 0.445 160 C N 0.177 119.463 119.300 -0.023 0.000 2.697 160 C HA 0.338 4.797 4.460 -0.002 0.000 0.267 160 C C 0.552 175.638 174.990 0.161 0.000 1.278 160 C CA -0.678 58.335 59.018 -0.008 0.000 1.708 160 C CB -1.503 26.061 27.740 -0.295 0.000 1.860 160 C HN 0.421 nan 8.230 nan 0.000 0.589 161 L N 1.843 123.164 121.223 0.163 0.000 2.322 161 L HA 0.411 4.750 4.340 -0.002 0.000 0.279 161 L C -2.352 174.613 176.870 0.159 0.000 1.036 161 L CA -1.677 53.283 54.840 0.201 0.000 0.807 161 L CB 1.073 43.250 42.059 0.196 0.000 1.226 161 L HN -0.174 nan 8.230 nan 0.000 0.433 162 P HA 0.190 nan 4.420 nan 0.000 0.274 162 P C -0.930 176.500 177.300 0.217 0.000 1.231 162 P CA -0.358 62.899 63.100 0.261 0.000 0.790 162 P CB 0.780 32.692 31.700 0.353 0.000 0.951 163 T N 2.574 117.240 114.554 0.187 0.000 2.770 163 T HA 0.582 4.931 4.350 -0.002 0.000 0.283 163 T C -0.035 174.673 174.700 0.013 0.000 0.988 163 T CA -0.219 61.887 62.100 0.011 0.000 0.957 163 T CB 0.017 68.796 68.868 -0.149 0.000 0.930 163 T HN 0.182 nan 8.240 nan 0.000 0.443 164 I N 3.877 124.448 120.570 0.002 0.000 2.410 164 I HA 0.462 4.631 4.170 -0.002 0.000 0.286 164 I C -1.037 175.127 176.117 0.079 0.000 1.009 164 I CA -0.781 60.589 61.300 0.115 0.000 1.111 164 I CB 1.221 39.373 38.000 0.253 0.000 1.262 164 I HN 0.434 nan 8.210 nan 0.000 0.443 165 F N 5.437 125.562 119.950 0.291 0.000 2.450 165 F HA 0.549 5.074 4.527 -0.003 0.000 0.332 165 F C 0.134 176.084 175.800 0.250 0.000 1.093 165 F CA -1.093 57.051 58.000 0.239 0.000 1.003 165 F CB 1.787 41.016 39.000 0.382 0.000 1.151 165 F HN -0.015 nan 8.300 nan 0.000 0.474 166 V N 3.984 124.101 119.914 0.338 0.000 2.417 166 V HA 0.395 4.514 4.120 -0.002 0.000 0.291 166 V C -1.115 175.058 176.094 0.132 0.000 1.024 166 V CA -0.854 61.611 62.300 0.274 0.000 0.861 166 V CB 1.255 33.231 31.823 0.255 0.000 0.985 166 V HN 0.552 nan 8.190 nan 0.000 0.436 167 Y N 3.400 123.754 120.300 0.090 0.000 2.462 167 Y HA 0.643 5.193 4.550 -0.001 0.000 0.346 167 Y C 0.060 175.866 175.900 -0.156 0.000 0.976 167 Y CA -0.800 57.282 58.100 -0.030 0.000 1.044 167 Y CB 2.175 40.606 38.460 -0.049 0.000 1.230 167 Y HN 0.457 nan 8.280 nan 0.000 0.455 168 K N 2.511 122.811 120.400 -0.166 0.000 2.482 168 K HA 0.317 4.636 4.320 -0.002 0.000 0.251 168 K C -0.691 175.780 176.600 -0.215 0.000 0.936 168 K CA -0.502 55.557 56.287 -0.381 0.000 0.791 168 K CB 0.828 32.766 32.500 -0.937 0.000 1.213 168 K HN 0.798 nan 8.250 nan 0.000 0.428 169 N N 2.384 120.992 118.700 -0.154 0.000 2.725 169 N HA -0.215 4.524 4.740 -0.002 0.000 0.249 169 N C 0.438 175.930 175.510 -0.029 0.000 1.103 169 N CA 1.553 54.549 53.050 -0.090 0.000 0.707 169 N CB -1.151 37.269 38.487 -0.112 0.000 1.043 169 N HN 1.108 nan 8.380 nan 0.000 0.553 170 G N -1.628 107.197 108.800 0.041 0.000 2.179 170 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.260 170 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.260 170 G C -0.173 174.816 174.900 0.148 0.000 0.977 170 G CA 0.604 45.779 45.100 0.125 0.000 0.641 170 G HN 0.435 nan 8.290 nan 0.000 0.533 171 Q N -0.156 119.659 119.800 0.025 0.000 2.274 171 Q HA 0.607 4.946 4.340 -0.002 0.000 0.260 171 Q C 0.607 176.422 176.000 -0.308 0.000 0.974 171 Q CA -0.764 54.972 55.803 -0.112 0.000 0.876 171 Q CB 1.639 30.306 28.738 -0.118 0.000 1.297 171 Q HN 0.455 nan 8.270 nan 0.000 0.446 172 I N 2.722 123.015 120.570 -0.462 0.000 2.452 172 I HA -0.010 4.159 4.170 -0.002 0.000 0.287 172 I C 1.307 177.241 176.117 -0.306 0.000 1.079 172 I CA 0.030 60.958 61.300 -0.620 0.000 1.387 172 I CB 0.636 38.254 38.000 -0.637 0.000 1.404 172 I HN 0.489 nan 8.210 nan 0.000 0.522 173 E N 5.047 125.122 120.200 -0.208 0.000 2.166 173 E HA 0.219 4.568 4.350 -0.002 0.000 0.192 173 E C 0.351 176.918 176.600 -0.056 0.000 0.967 173 E CA 0.399 56.767 56.400 -0.053 0.000 0.840 173 E CB 0.558 30.342 29.700 0.140 0.000 0.795 173 E HN 0.711 nan 8.360 nan 0.000 0.470 174 A N 0.880 123.648 122.820 -0.087 0.000 2.549 174 A HA 0.607 4.926 4.320 -0.002 0.000 0.297 174 A C -1.080 176.358 177.584 -0.242 0.000 1.061 174 A CA -0.664 51.238 52.037 -0.225 0.000 0.690 174 A CB 1.731 20.569 19.000 -0.271 0.000 1.287 174 A HN -0.098 nan 8.150 nan 0.000 0.402 175 K N 0.892 121.066 120.400 -0.376 0.000 2.345 175 K HA 0.604 4.922 4.320 -0.002 0.000 0.255 175 K C -1.928 174.389 176.600 -0.471 0.000 0.934 175 K CA -0.089 56.128 56.287 -0.116 0.000 0.801 175 K CB 1.813 34.392 32.500 0.132 0.000 1.137 175 K HN 0.532 nan 8.250 nan 0.000 0.424 176 F N 3.805 123.824 119.950 0.115 0.000 2.434 176 F HA 0.451 4.977 4.527 -0.002 0.000 0.355 176 F C -0.097 175.724 175.800 0.036 0.000 1.115 176 F CA -0.748 57.293 58.000 0.068 0.000 1.010 176 F CB 0.880 39.912 39.000 0.054 0.000 1.234 176 F HN 0.185 nan 8.300 nan 0.000 0.439 177 I N 3.016 123.705 120.570 0.197 0.000 2.389 177 I HA 0.729 4.898 4.170 -0.002 0.000 0.288 177 I C 0.404 176.604 176.117 0.139 0.000 0.999 177 I CA -0.345 61.045 61.300 0.150 0.000 1.129 177 I CB 1.439 39.529 38.000 0.149 0.000 1.288 177 I HN 0.780 nan 8.210 nan 0.000 0.444 178 G N 4.873 113.754 108.800 0.134 0.000 2.746 178 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.685 178 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.685 178 G C 0.430 175.393 174.900 0.104 0.000 1.350 178 G CA -0.428 44.736 45.100 0.107 0.000 0.837 178 G HN 0.596 nan 8.290 nan 0.000 0.564 179 I N 0.098 120.717 120.570 0.082 0.000 2.127 179 I HA -0.191 3.978 4.170 -0.002 0.000 0.241 179 I C 2.888 179.044 176.117 0.064 0.000 1.075 179 I CA 1.899 63.240 61.300 0.069 0.000 1.334 179 I CB -0.379 37.653 38.000 0.054 0.000 1.040 179 I HN 0.552 nan 8.210 nan 0.000 0.405 180 I N 0.852 121.460 120.570 0.064 0.000 2.151 180 I HA -0.337 3.832 4.170 -0.002 0.000 0.243 180 I C 2.445 178.612 176.117 0.083 0.000 1.080 180 I CA 1.911 63.248 61.300 0.062 0.000 1.339 180 I CB -0.260 37.774 38.000 0.056 0.000 1.039 180 I HN 0.212 nan 8.210 nan 0.000 0.409 181 E N -1.048 119.223 120.200 0.120 0.000 2.112 181 E HA -0.146 4.203 4.350 -0.002 0.000 0.190 181 E C 1.995 178.696 176.600 0.169 0.000 0.979 181 E CA 1.211 57.728 56.400 0.194 0.000 0.814 181 E CB -0.130 29.722 29.700 0.252 0.000 0.762 181 E HN 0.491 nan 8.360 nan 0.000 0.460 182 C N 0.752 120.114 119.300 0.103 0.000 2.546 182 C HA 0.193 4.652 4.460 -0.002 0.000 0.275 182 C C 1.436 176.406 174.990 -0.033 0.000 1.393 182 C CA 0.469 59.484 59.018 -0.005 0.000 1.703 182 C CB -1.302 26.456 27.740 0.029 0.000 1.710 182 C HN 0.655 nan 8.230 nan 0.000 0.581 183 G N 0.225 109.027 108.800 0.004 0.000 2.171 183 G HA2 0.301 4.260 3.960 -0.002 0.000 0.238 183 G HA3 0.301 4.260 3.960 -0.002 0.000 0.238 183 G C 0.415 175.318 174.900 0.005 0.000 1.039 183 G CA 0.019 45.117 45.100 -0.003 0.000 0.759 183 G HN 1.665 nan 8.290 nan 0.000 0.501 184 G N -1.337 107.475 108.800 0.020 0.000 2.787 184 G HA2 0.076 4.035 3.960 -0.002 0.000 0.685 184 G HA3 0.076 4.035 3.960 -0.002 0.000 0.685 184 G C 1.010 175.923 174.900 0.022 0.000 1.437 184 G CA 0.195 45.307 45.100 0.020 0.000 0.872 184 G HN 1.765 nan 8.290 nan 0.000 0.566 185 I N -1.367 119.216 120.570 0.022 0.000 2.315 185 I HA 0.023 4.192 4.170 -0.002 0.000 0.248 185 I C 0.951 177.081 176.117 0.022 0.000 1.117 185 I CA 1.359 62.672 61.300 0.022 0.000 1.404 185 I CB -0.360 37.652 38.000 0.021 0.000 1.071 185 I HN 0.433 nan 8.210 nan 0.000 0.419 186 N N 2.379 121.090 118.700 0.019 0.000 2.430 186 N HA 0.551 5.290 4.740 -0.002 0.000 0.265 186 N C -0.972 174.554 175.510 0.027 0.000 1.100 186 N CA -0.287 52.777 53.050 0.023 0.000 0.961 186 N CB 1.635 40.128 38.487 0.010 0.000 1.075 186 N HN 0.269 nan 8.380 nan 0.000 0.478 187 L N 1.405 122.665 121.223 0.062 0.000 2.580 187 L HA 0.432 4.771 4.340 -0.002 0.000 0.266 187 L C -1.398 175.557 176.870 0.141 0.000 0.955 187 L CA -0.543 54.339 54.840 0.071 0.000 0.886 187 L CB 1.334 43.443 42.059 0.083 0.000 1.263 187 L HN 0.331 nan 8.230 nan 0.000 0.406 188 K N 2.900 123.282 120.400 -0.030 0.000 2.123 188 K HA 0.418 4.737 4.320 -0.002 0.000 0.248 188 K C 0.732 177.032 176.600 -0.501 0.000 0.969 188 K CA -0.593 55.587 56.287 -0.177 0.000 0.882 188 K CB 1.738 34.178 32.500 -0.100 0.000 1.080 188 K HN 0.652 nan 8.250 nan 0.000 0.441 189 L N 2.352 123.137 121.223 -0.730 0.000 2.034 189 L HA -0.296 4.043 4.340 -0.002 0.000 0.217 189 L C 2.063 178.770 176.870 -0.271 0.000 1.077 189 L CA 1.983 56.436 54.840 -0.645 0.000 0.769 189 L CB -0.292 41.591 42.059 -0.294 0.000 0.890 189 L HN 0.825 nan 8.230 nan 0.000 0.435 190 E N 0.168 120.273 120.200 -0.159 0.000 2.208 190 E HA -0.240 4.109 4.350 -0.002 0.000 0.193 190 E C 1.636 178.230 176.600 -0.009 0.000 0.988 190 E CA 1.393 57.765 56.400 -0.046 0.000 0.828 190 E CB -0.599 29.084 29.700 -0.030 0.000 0.763 190 E HN 0.887 nan 8.360 nan 0.000 0.478 191 E N 0.635 120.793 120.200 -0.071 0.000 2.318 191 E HA -0.041 4.308 4.350 -0.002 0.000 0.193 191 E C 2.123 178.731 176.600 0.013 0.000 0.998 191 E CA 0.103 56.481 56.400 -0.037 0.000 0.859 191 E CB -0.256 29.379 29.700 -0.108 0.000 0.812 191 E HN 0.142 nan 8.360 nan 0.000 0.492 192 L N 2.144 123.340 121.223 -0.046 0.000 2.044 192 L HA -0.083 4.256 4.340 -0.002 0.000 0.205 192 L C 2.434 179.296 176.870 -0.013 0.000 1.075 192 L CA 1.988 56.798 54.840 -0.049 0.000 0.747 192 L CB -0.523 41.513 42.059 -0.037 0.000 0.903 192 L HN 0.161 nan 8.230 nan 0.000 0.435 193 E N -1.257 118.957 120.200 0.023 0.000 2.065 193 E HA -0.352 3.997 4.350 -0.002 0.000 0.201 193 E C 2.120 178.736 176.600 0.027 0.000 1.016 193 E CA 2.140 58.565 56.400 0.042 0.000 0.818 193 E CB -0.615 29.152 29.700 0.111 0.000 0.749 193 E HN 0.601 nan 8.360 nan 0.000 0.453 194 W N 1.190 122.435 121.300 -0.092 0.000 2.338 194 W HA -0.202 4.457 4.660 -0.002 0.000 0.304 194 W C 2.357 178.815 176.519 -0.101 0.000 1.212 194 W CA 2.002 59.294 57.345 -0.087 0.000 1.264 194 W CB -0.051 29.369 29.460 -0.066 0.000 1.142 194 W HN 0.012 nan 8.180 nan 0.000 0.512 195 K N 0.126 120.653 120.400 0.212 0.000 2.057 195 K HA -0.108 4.211 4.320 -0.002 0.000 0.206 195 K C 2.038 178.560 176.600 -0.130 0.000 1.050 195 K CA 1.756 58.071 56.287 0.047 0.000 0.935 195 K CB -0.738 31.711 32.500 -0.086 0.000 0.715 195 K HN 0.230 nan 8.250 nan 0.000 0.439 196 L N -0.392 120.735 121.223 -0.160 0.000 2.141 196 L HA -0.093 4.245 4.340 -0.002 0.000 0.209 196 L C 2.284 178.993 176.870 -0.269 0.000 1.094 196 L CA 1.107 55.853 54.840 -0.156 0.000 0.763 196 L CB -0.421 41.545 42.059 -0.155 0.000 0.908 196 L HN 0.219 nan 8.230 nan 0.000 0.437 197 A N -0.345 122.275 122.820 -0.334 0.000 1.897 197 A HA -0.228 4.091 4.320 -0.002 0.000 0.215 197 A C 2.227 179.538 177.584 -0.455 0.000 1.181 197 A CA 1.432 53.215 52.037 -0.424 0.000 0.620 197 A CB -0.455 18.308 19.000 -0.396 0.000 0.821 197 A HN 0.439 nan 8.150 nan 0.000 0.443 198 E N 0.214 120.083 120.200 -0.553 0.000 2.331 198 E HA -0.139 4.210 4.350 -0.002 0.000 0.199 198 E C 1.320 177.741 176.600 -0.297 0.000 1.008 198 E CA 1.615 57.684 56.400 -0.552 0.000 0.843 198 E CB -0.062 29.183 29.700 -0.760 0.000 0.761 198 E HN 0.579 nan 8.360 nan 0.000 0.507 199 V N -4.858 114.918 119.914 -0.230 0.000 3.477 199 V HA 0.510 4.629 4.120 -0.002 0.000 0.297 199 V C 1.016 176.961 176.094 -0.250 0.000 1.433 199 V CA 0.328 62.549 62.300 -0.132 0.000 1.052 199 V CB 0.567 32.393 31.823 0.005 0.000 0.895 199 V HN 0.218 nan 8.190 nan 0.000 0.438 200 G N 0.017 108.529 108.800 -0.479 0.000 2.184 200 G HA2 -0.128 3.830 3.960 -0.002 0.000 0.206 200 G HA3 -0.128 3.830 3.960 -0.002 0.000 0.206 200 G C 0.961 174.896 174.900 -1.609 0.000 0.995 200 G CA 0.351 44.950 45.100 -0.835 0.000 0.651 200 G HN 1.277 nan 8.290 nan 0.000 0.511 201 A N -0.246 121.883 122.820 -1.153 0.000 1.929 201 A HA 0.565 4.884 4.320 -0.002 0.000 0.216 201 A C 1.336 178.429 177.584 -0.819 0.000 1.176 201 A CA 1.619 53.046 52.037 -1.018 0.000 0.628 201 A CB -0.326 18.452 19.000 -0.369 0.000 0.816 201 A HN 1.518 nan 8.150 nan 0.000 0.444 202 I N -4.240 115.911 120.570 -0.697 0.000 2.693 202 I HA 0.756 4.925 4.170 -0.002 0.000 0.303 202 I C -0.723 175.043 176.117 -0.586 0.000 1.025 202 I CA -1.024 59.869 61.300 -0.679 0.000 1.086 202 I CB 1.985 39.318 38.000 -1.111 0.000 1.268 202 I HN 0.117 nan 8.210 nan 0.000 0.440 203 Q N 1.890 121.490 119.800 -0.333 0.000 2.438 203 Q HA 0.425 4.764 4.340 -0.002 0.000 0.272 203 Q C -1.701 174.439 176.000 0.234 0.000 0.994 203 Q CA -0.566 55.198 55.803 -0.065 0.000 0.887 203 Q CB 2.655 31.352 28.738 -0.068 0.000 1.432 203 Q HN 0.860 nan 8.270 nan 0.000 0.392 204 T N 2.319 117.004 114.554 0.218 0.000 2.799 204 T HA 0.460 4.809 4.350 -0.002 0.000 0.286 204 T C -0.699 174.060 174.700 0.099 0.000 0.973 204 T CA -0.648 61.561 62.100 0.182 0.000 1.035 204 T CB 0.695 69.654 68.868 0.150 0.000 0.932 204 T HN 0.619 nan 8.240 nan 0.000 0.469 205 D N 0.000 120.451 120.400 0.084 0.000 6.856 205 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 205 D CA 0.000 54.036 54.000 0.060 0.000 0.868 205 D CB 0.000 40.840 40.800 0.067 0.000 0.688 205 D HN 0.000 nan 8.370 nan 0.000 0.683