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 2pnt_1_B DATA FIRST_RESID 98 DATA SEQUENCE QRKVLTLEKE DNQTFGFEIQ TYGLHHREEQ RVEMVTFVCR VHESSPAQLA DATA SEQUENCE GLTPGDTIAS VNGLNVEGIR HREIVDIIKA SGNVLRLETL YSSTL 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 98 Q HA 0.000 nan 4.340 nan 0.000 0.214 98 Q C 0.000 176.152 176.000 0.253 0.000 1.003 98 Q CA 0.000 55.910 55.803 0.178 0.000 1.022 98 Q CB 0.000 28.783 28.738 0.075 0.000 1.108 99 R N 0.343 120.952 120.500 0.182 0.000 2.750 99 R HA 0.605 4.947 4.340 0.004 0.000 0.281 99 R C -1.482 174.710 176.300 -0.181 0.000 0.972 99 R CA -0.906 55.183 56.100 -0.018 0.000 0.912 99 R CB 2.219 32.485 30.300 -0.056 0.000 1.187 99 R HN -0.088 nan 8.270 nan 0.000 0.464 100 K N 1.848 121.873 120.400 -0.624 0.000 2.312 100 K HA 0.223 4.545 4.320 0.004 0.000 0.287 100 K C -0.678 175.761 176.600 -0.269 0.000 1.062 100 K CA -0.354 55.585 56.287 -0.581 0.000 0.934 100 K CB 0.874 32.893 32.500 -0.802 0.000 1.027 100 K HN 0.379 nan 8.250 nan 0.000 0.478 101 V N 6.865 126.690 119.914 -0.149 0.000 2.432 101 V HA 0.424 4.547 4.120 0.004 0.000 0.275 101 V C 0.180 176.209 176.094 -0.109 0.000 1.043 101 V CA -0.527 61.707 62.300 -0.109 0.000 0.925 101 V CB 0.867 32.653 31.823 -0.061 0.000 0.985 101 V HN 0.697 nan 8.190 nan 0.000 0.466 102 L N 4.242 125.390 121.223 -0.124 0.000 2.346 102 L HA 0.659 5.001 4.340 0.004 0.000 0.276 102 L C -0.006 176.798 176.870 -0.109 0.000 1.006 102 L CA -0.343 54.426 54.840 -0.118 0.000 0.817 102 L CB 2.280 44.246 42.059 -0.155 0.000 1.272 102 L HN 0.652 nan 8.230 nan 0.000 0.421 103 T N 4.131 118.637 114.554 -0.079 0.000 2.864 103 T HA 0.568 4.920 4.350 0.004 0.000 0.299 103 T C -0.654 174.019 174.700 -0.044 0.000 1.011 103 T CA -0.506 61.556 62.100 -0.063 0.000 0.975 103 T CB 0.208 69.056 68.868 -0.034 0.000 0.962 103 T HN 0.361 nan 8.240 nan 0.000 0.448 104 L N 3.854 125.033 121.223 -0.073 0.000 2.325 104 L HA 0.699 5.041 4.340 0.004 0.000 0.279 104 L C 0.321 177.291 176.870 0.166 0.000 1.054 104 L CA -0.851 53.992 54.840 0.005 0.000 0.804 104 L CB 1.340 43.332 42.059 -0.111 0.000 1.200 104 L HN 0.645 nan 8.230 nan 0.000 0.436 105 E N 2.838 123.187 120.200 0.249 0.000 2.308 105 E HA 0.456 4.808 4.350 0.004 0.000 0.275 105 E C -1.531 175.190 176.600 0.202 0.000 0.890 105 E CA -0.668 55.882 56.400 0.250 0.000 0.754 105 E CB 2.745 32.518 29.700 0.121 0.000 1.207 105 E HN 0.707 nan 8.360 nan 0.000 0.426 106 K N 1.956 122.423 120.400 0.112 0.000 2.399 106 K HA 0.519 4.841 4.320 0.004 0.000 0.260 106 K C -0.637 175.919 176.600 -0.074 0.000 1.049 106 K CA -0.975 55.283 56.287 -0.049 0.000 0.890 106 K CB 1.583 33.898 32.500 -0.309 0.000 1.430 106 K HN 0.140 nan 8.250 nan 0.000 0.459 107 E N 0.538 120.681 120.200 -0.095 0.000 2.254 107 E HA 0.098 4.450 4.350 0.004 0.000 0.261 107 E C 0.023 176.560 176.600 -0.105 0.000 1.051 107 E CA -0.521 55.836 56.400 -0.073 0.000 0.902 107 E CB 1.110 30.780 29.700 -0.050 0.000 1.168 107 E HN 0.620 nan 8.360 nan 0.000 0.423 108 D N 0.980 121.335 120.400 -0.075 0.000 2.133 108 D HA -0.181 4.462 4.640 0.004 0.000 0.195 108 D C 1.327 177.574 176.300 -0.088 0.000 0.997 108 D CA 1.207 55.162 54.000 -0.076 0.000 0.840 108 D CB -0.015 40.756 40.800 -0.048 0.000 0.947 108 D HN 0.471 nan 8.370 nan 0.000 0.452 109 N N 0.541 119.195 118.700 -0.077 0.000 2.467 109 N HA -0.113 4.629 4.740 0.004 0.000 0.184 109 N C 0.290 175.745 175.510 -0.092 0.000 1.106 109 N CA 0.184 53.191 53.050 -0.072 0.000 0.892 109 N CB 0.109 38.564 38.487 -0.053 0.000 0.969 109 N HN 0.298 nan 8.380 nan 0.000 0.454 110 Q N 0.743 120.469 119.800 -0.124 0.000 2.212 110 Q HA 0.283 4.626 4.340 0.004 0.000 0.238 110 Q C 0.087 175.966 176.000 -0.202 0.000 0.955 110 Q CA -0.630 55.089 55.803 -0.141 0.000 0.906 110 Q CB 1.274 29.928 28.738 -0.140 0.000 1.215 110 Q HN 0.253 nan 8.270 nan 0.000 0.478 111 T N -2.514 111.942 114.554 -0.163 0.000 2.881 111 T HA 0.291 4.643 4.350 0.004 0.000 0.278 111 T C 0.518 175.118 174.700 -0.167 0.000 0.982 111 T CA -0.558 61.435 62.100 -0.177 0.000 0.989 111 T CB 0.338 69.156 68.868 -0.083 0.000 1.058 111 T HN 0.393 nan 8.240 nan 0.000 0.529 112 F N 0.906 120.889 119.950 0.056 0.000 2.234 112 F HA 0.262 4.791 4.527 0.004 0.000 0.299 112 F C 2.277 178.212 175.800 0.226 0.000 1.087 112 F CA 1.010 59.115 58.000 0.176 0.000 1.340 112 F CB -0.697 38.524 39.000 0.369 0.000 1.031 112 F HN 1.024 nan 8.300 nan 0.000 0.500 113 G N 0.136 109.129 108.800 0.322 0.000 2.167 113 G HA2 -0.212 3.750 3.960 0.004 0.000 0.194 113 G HA3 -0.212 3.750 3.960 0.004 0.000 0.194 113 G C -0.149 174.981 174.900 0.383 0.000 1.027 113 G CA -0.081 45.180 45.100 0.267 0.000 0.717 113 G HN 0.468 nan 8.290 nan 0.000 0.501 114 F N -1.691 118.339 119.950 0.134 0.000 2.664 114 F HA 0.945 5.474 4.527 0.003 0.000 0.317 114 F C -0.505 175.347 175.800 0.086 0.000 1.108 114 F CA -1.600 56.462 58.000 0.104 0.000 0.957 114 F CB 1.271 40.318 39.000 0.077 0.000 1.365 114 F HN -0.004 nan 8.300 nan 0.000 0.475 115 E N 2.163 122.474 120.200 0.184 0.000 2.288 115 E HA 0.571 4.924 4.350 0.004 0.000 0.268 115 E C -1.047 175.671 176.600 0.196 0.000 0.885 115 E CA -0.622 55.825 56.400 0.078 0.000 0.767 115 E CB 3.135 32.893 29.700 0.096 0.000 1.220 115 E HN 0.830 nan 8.360 nan 0.000 0.427 116 I N -1.433 119.224 120.570 0.146 0.000 2.785 116 I HA 0.661 4.833 4.170 0.004 0.000 0.302 116 I C -0.656 175.593 176.117 0.220 0.000 1.069 116 I CA -1.051 60.367 61.300 0.195 0.000 1.045 116 I CB 2.281 40.382 38.000 0.167 0.000 1.236 116 I HN 0.212 nan 8.210 nan 0.000 0.429 117 Q N 2.395 122.267 119.800 0.120 0.000 2.423 117 Q HA 0.612 4.954 4.340 0.004 0.000 0.278 117 Q C -1.154 174.771 176.000 -0.125 0.000 1.097 117 Q CA -0.480 55.271 55.803 -0.086 0.000 0.809 117 Q CB 2.334 30.828 28.738 -0.406 0.000 1.391 117 Q HN 0.885 nan 8.270 nan 0.000 0.428 118 T N -0.013 114.401 114.554 -0.233 0.000 2.792 118 T HA 0.720 5.072 4.350 0.004 0.000 0.280 118 T C -1.023 173.497 174.700 -0.301 0.000 0.990 118 T CA -0.311 61.746 62.100 -0.071 0.000 0.960 118 T CB 0.338 69.254 68.868 0.080 0.000 0.939 118 T HN 0.476 nan 8.240 nan 0.000 0.439 119 Y N 0.701 121.135 120.300 0.224 0.000 2.570 119 Y HA 0.634 5.186 4.550 0.003 0.000 0.345 119 Y C 1.133 177.128 175.900 0.158 0.000 1.014 119 Y CA -1.514 56.645 58.100 0.098 0.000 1.063 119 Y CB 1.963 40.349 38.460 -0.122 0.000 1.272 119 Y HN 1.000 nan 8.280 nan 0.000 0.477 120 G N 1.596 110.538 108.800 0.236 0.000 2.365 120 G HA2 0.346 4.308 3.960 0.004 0.000 0.249 120 G HA3 0.346 4.308 3.960 0.004 0.000 0.249 120 G C -1.404 173.490 174.900 -0.011 0.000 1.288 120 G CA -0.199 44.913 45.100 0.020 0.000 0.887 120 G HN 0.361 nan 8.290 nan 0.000 0.524 121 L N 3.794 124.996 121.223 -0.035 0.000 2.280 121 L HA 0.394 4.736 4.340 0.004 0.000 0.287 121 L C -0.012 176.806 176.870 -0.088 0.000 1.023 121 L CA -0.853 54.002 54.840 0.025 0.000 0.819 121 L CB 0.690 42.808 42.059 0.098 0.000 1.212 121 L HN 0.551 nan 8.230 nan 0.000 0.420 122 H N 3.582 122.715 119.070 0.105 0.000 2.482 122 H HA 0.479 5.037 4.556 0.003 0.000 0.344 122 H C -0.838 174.556 175.328 0.110 0.000 1.151 122 H CA -0.233 55.841 56.048 0.044 0.000 1.300 122 H CB 1.325 31.090 29.762 0.006 0.000 1.494 122 H HN 0.810 nan 8.280 nan 0.000 0.542 123 H N -1.710 117.450 119.070 0.151 0.000 2.949 123 H HA 0.363 4.920 4.556 0.002 0.000 0.356 123 H C 0.826 176.208 175.328 0.091 0.000 1.212 123 H CA -1.055 55.053 56.048 0.101 0.000 1.136 123 H CB 1.701 31.498 29.762 0.059 0.000 1.869 123 H HN 0.378 nan 8.280 nan 0.000 0.556 124 R N -0.398 120.181 120.500 0.132 0.000 2.081 124 R HA -0.084 4.258 4.340 0.004 0.000 0.235 124 R C 0.212 176.517 176.300 0.009 0.000 1.131 124 R CA 1.786 57.919 56.100 0.054 0.000 0.960 124 R CB 0.119 30.462 30.300 0.072 0.000 0.856 124 R HN 0.734 nan 8.270 nan 0.000 0.436 125 E N 0.650 120.879 120.200 0.048 0.000 2.585 125 E HA 0.024 4.376 4.350 0.004 0.000 0.206 125 E C -0.870 175.719 176.600 -0.018 0.000 1.007 125 E CA -0.149 56.268 56.400 0.029 0.000 1.028 125 E CB 0.369 30.111 29.700 0.071 0.000 1.087 125 E HN 0.506 nan 8.360 nan 0.000 0.455 126 E N -0.444 119.607 120.200 -0.247 0.000 2.467 126 E HA -0.034 4.318 4.350 0.004 0.000 0.264 126 E C 0.500 177.050 176.600 -0.084 0.000 1.020 126 E CA 0.158 56.375 56.400 -0.306 0.000 0.945 126 E CB 0.706 30.076 29.700 -0.549 0.000 0.942 126 E HN -0.015 nan 8.360 nan 0.000 0.449 127 Q N 0.800 120.586 119.800 -0.023 0.000 2.378 127 Q HA 0.154 4.496 4.340 0.004 0.000 0.229 127 Q C 0.781 176.782 176.000 0.001 0.000 0.882 127 Q CA 1.130 56.933 55.803 0.001 0.000 0.936 127 Q CB 0.788 29.538 28.738 0.020 0.000 1.092 127 Q HN 0.729 nan 8.270 nan 0.000 0.535 128 R N -0.407 120.093 120.500 -0.001 0.000 2.771 128 R HA 0.734 5.076 4.340 0.004 0.000 0.274 128 R C -0.870 175.419 176.300 -0.019 0.000 0.987 128 R CA -0.533 55.568 56.100 0.002 0.000 0.908 128 R CB 0.908 31.218 30.300 0.017 0.000 1.213 128 R HN 0.168 nan 8.270 nan 0.000 0.468 129 V N 1.489 121.386 119.914 -0.028 0.000 2.461 129 V HA 0.595 4.717 4.120 0.004 0.000 0.275 129 V C 1.006 177.076 176.094 -0.040 0.000 1.047 129 V CA -0.296 61.951 62.300 -0.087 0.000 0.955 129 V CB 1.076 32.814 31.823 -0.142 0.000 0.988 129 V HN 1.097 nan 8.190 nan 0.000 0.471 130 E N 6.244 126.431 120.200 -0.022 0.000 2.180 130 E HA 0.420 4.773 4.350 0.004 0.000 0.283 130 E C -0.083 176.529 176.600 0.020 0.000 1.061 130 E CA -0.748 55.665 56.400 0.021 0.000 0.861 130 E CB 0.536 30.272 29.700 0.060 0.000 1.056 130 E HN 0.574 nan 8.360 nan 0.000 0.407 131 M N 2.070 121.692 119.600 0.036 0.000 2.219 131 M HA 0.329 4.811 4.480 0.004 0.000 0.353 131 M C 0.331 176.674 176.300 0.072 0.000 1.304 131 M CA -0.394 54.949 55.300 0.071 0.000 1.115 131 M CB 0.110 32.748 32.600 0.064 0.000 1.664 131 M HN 0.632 nan 8.290 nan 0.000 0.459 132 V N 0.630 120.618 119.914 0.123 0.000 3.074 132 V HA 0.818 4.940 4.120 0.004 0.000 0.314 132 V C -0.272 175.888 176.094 0.111 0.000 1.117 132 V CA -0.680 61.648 62.300 0.046 0.000 1.014 132 V CB 2.115 33.893 31.823 -0.076 0.000 1.057 132 V HN 0.783 nan 8.190 nan 0.000 0.438 133 T N 3.115 117.667 114.554 -0.004 0.000 2.779 133 T HA 0.717 5.069 4.350 0.004 0.000 0.280 133 T C -0.868 173.833 174.700 0.001 0.000 0.987 133 T CA 0.187 62.339 62.100 0.085 0.000 0.966 133 T CB 0.544 69.441 68.868 0.048 0.000 0.933 133 T HN 0.518 nan 8.240 nan 0.000 0.442 134 F N 1.184 121.148 119.950 0.022 0.000 2.492 134 F HA 0.542 5.071 4.527 0.003 0.000 0.327 134 F C 0.186 176.024 175.800 0.063 0.000 1.079 134 F CA -1.326 56.701 58.000 0.046 0.000 0.967 134 F CB 1.427 40.476 39.000 0.083 0.000 1.169 134 F HN 0.148 nan 8.300 nan 0.000 0.472 135 V N 2.256 122.306 119.914 0.227 0.000 2.408 135 V HA -0.008 4.114 4.120 0.004 0.000 0.267 135 V C 0.587 176.800 176.094 0.198 0.000 1.047 135 V CA -0.459 61.960 62.300 0.198 0.000 0.937 135 V CB 0.625 32.496 31.823 0.080 0.000 0.999 135 V HN 1.142 nan 8.190 nan 0.000 0.472 136 C N 3.130 122.546 119.300 0.192 0.000 2.912 136 C HA 0.505 4.967 4.460 0.004 0.000 0.274 136 C C 0.840 175.905 174.990 0.125 0.000 1.248 136 C CA -0.449 58.656 59.018 0.146 0.000 1.694 136 C CB -0.724 27.085 27.740 0.115 0.000 2.024 136 C HN 0.814 nan 8.230 nan 0.000 0.605 137 R N 0.124 120.714 120.500 0.151 0.000 2.561 137 R HA 0.608 4.950 4.340 0.004 0.000 0.266 137 R C -2.413 173.998 176.300 0.185 0.000 1.091 137 R CA -0.163 56.018 56.100 0.136 0.000 0.927 137 R CB 2.078 32.452 30.300 0.123 0.000 1.240 137 R HN 0.143 nan 8.270 nan 0.000 0.449 138 V N 3.886 123.885 119.914 0.141 0.000 2.623 138 V HA 0.322 4.444 4.120 0.004 0.000 0.304 138 V C -0.412 175.756 176.094 0.124 0.000 1.054 138 V CA -0.885 61.514 62.300 0.165 0.000 0.882 138 V CB 1.625 33.508 31.823 0.100 0.000 1.002 138 V HN 0.685 nan 8.190 nan 0.000 0.424 139 H N 4.222 123.360 119.070 0.114 0.000 2.646 139 H HA 0.283 4.841 4.556 0.003 0.000 0.325 139 H C -0.065 175.303 175.328 0.067 0.000 1.075 139 H CA -0.459 55.637 56.048 0.081 0.000 1.421 139 H CB 1.291 31.099 29.762 0.076 0.000 1.461 139 H HN 0.626 nan 8.280 nan 0.000 0.525 140 E N 2.059 122.169 120.200 -0.150 0.000 2.452 140 E HA -0.100 4.252 4.350 0.004 0.000 0.261 140 E C 0.923 177.603 176.600 0.133 0.000 0.987 140 E CA 0.771 57.164 56.400 -0.012 0.000 0.926 140 E CB 0.641 30.294 29.700 -0.078 0.000 0.934 140 E HN 0.795 nan 8.360 nan 0.000 0.452 141 S N 0.465 116.220 115.700 0.093 0.000 3.382 141 S HA -0.226 4.246 4.470 0.004 0.000 0.293 141 S C 0.278 174.943 174.600 0.109 0.000 1.262 141 S CA 1.145 59.400 58.200 0.093 0.000 0.969 141 S CB -2.264 60.986 63.200 0.084 0.000 1.136 141 S HN 0.648 nan 8.310 nan 0.000 0.635 142 S N 0.356 116.140 115.700 0.141 0.000 2.632 142 S HA 0.661 5.133 4.470 0.004 0.000 0.267 142 S C -1.173 173.504 174.600 0.129 0.000 1.276 142 S CA -0.915 57.371 58.200 0.142 0.000 0.998 142 S CB 0.824 64.143 63.200 0.199 0.000 0.953 142 S HN 0.125 nan 8.310 nan 0.000 0.547 143 P HA -0.170 nan 4.420 nan 0.000 0.217 143 P C 1.536 178.941 177.300 0.175 0.000 1.151 143 P CA 2.154 65.351 63.100 0.161 0.000 0.849 143 P CB -0.249 31.578 31.700 0.212 0.000 0.787 144 A N -0.502 122.448 122.820 0.216 0.000 1.877 144 A HA -0.257 4.065 4.320 0.004 0.000 0.216 144 A C 2.409 180.005 177.584 0.020 0.000 1.186 144 A CA 1.602 53.698 52.037 0.099 0.000 0.620 144 A CB -1.399 17.695 19.000 0.156 0.000 0.822 144 A HN 0.141 nan 8.150 nan 0.000 0.443 145 Q N -0.234 119.604 119.800 0.063 0.000 2.079 145 Q HA -0.099 4.243 4.340 0.004 0.000 0.200 145 Q C 2.114 178.129 176.000 0.024 0.000 0.974 145 Q CA 1.353 57.177 55.803 0.035 0.000 0.840 145 Q CB -0.238 28.534 28.738 0.058 0.000 0.898 145 Q HN 0.707 nan 8.270 nan 0.000 0.430 146 L N 0.142 121.389 121.223 0.041 0.000 2.083 146 L HA -0.158 4.184 4.340 0.004 0.000 0.209 146 L C 2.368 179.247 176.870 0.015 0.000 1.083 146 L CA 1.153 56.011 54.840 0.031 0.000 0.752 146 L CB -0.584 41.501 42.059 0.043 0.000 0.899 146 L HN 0.171 nan 8.230 nan 0.000 0.433 147 A N -0.746 122.080 122.820 0.010 0.000 2.206 147 A HA 0.224 4.546 4.320 0.004 0.000 0.211 147 A C 1.708 179.265 177.584 -0.046 0.000 1.158 147 A CA 0.987 53.014 52.037 -0.016 0.000 0.761 147 A CB -0.295 18.692 19.000 -0.022 0.000 0.801 147 A HN 0.569 nan 8.150 nan 0.000 0.473 148 G N -2.192 106.581 108.800 -0.045 0.000 2.175 148 G HA2 -0.113 3.849 3.960 0.004 0.000 0.182 148 G HA3 -0.113 3.849 3.960 0.004 0.000 0.182 148 G C -0.056 174.796 174.900 -0.080 0.000 1.003 148 G CA 0.010 45.079 45.100 -0.052 0.000 0.666 148 G HN 0.591 nan 8.290 nan 0.000 0.506 149 L N 2.731 123.887 121.223 -0.112 0.000 2.380 149 L HA 0.724 5.066 4.340 0.004 0.000 0.273 149 L C 0.879 177.692 176.870 -0.094 0.000 1.138 149 L CA 1.061 55.805 54.840 -0.160 0.000 0.832 149 L CB 1.152 43.035 42.059 -0.294 0.000 1.124 149 L HN 0.554 nan 8.230 nan 0.000 0.454 150 T N 2.308 116.816 114.554 -0.076 0.000 2.896 150 T HA 0.665 5.017 4.350 0.004 0.000 0.297 150 T C -2.840 171.860 174.700 0.000 0.000 1.108 150 T CA -2.205 59.879 62.100 -0.026 0.000 1.004 150 T CB 1.713 70.573 68.868 -0.014 0.000 1.159 150 T HN 0.310 nan 8.240 nan 0.000 0.499 151 P HA 0.328 nan 4.420 nan 0.000 0.265 151 P C 1.154 178.497 177.300 0.070 0.000 1.193 151 P CA 1.398 64.536 63.100 0.064 0.000 0.765 151 P CB 0.221 31.958 31.700 0.061 0.000 0.823 152 G N 1.701 110.569 108.800 0.114 0.000 2.194 152 G HA2 -0.190 3.772 3.960 0.004 0.000 0.236 152 G HA3 -0.190 3.772 3.960 0.004 0.000 0.236 152 G C 0.053 175.014 174.900 0.100 0.000 0.987 152 G CA -0.338 44.847 45.100 0.142 0.000 0.635 152 G HN 0.498 nan 8.290 nan 0.000 0.520 153 D N 1.383 121.806 120.400 0.038 0.000 2.443 153 D HA 0.456 5.098 4.640 0.004 0.000 0.239 153 D C 0.422 176.693 176.300 -0.047 0.000 1.136 153 D CA 0.936 54.917 54.000 -0.033 0.000 0.879 153 D CB 0.931 41.680 40.800 -0.086 0.000 1.195 153 D HN 0.121 nan 8.370 nan 0.000 0.443 154 T N 2.563 117.039 114.554 -0.130 0.000 2.779 154 T HA 0.428 4.780 4.350 0.004 0.000 0.280 154 T C 0.569 175.161 174.700 -0.179 0.000 0.987 154 T CA -0.545 61.418 62.100 -0.228 0.000 0.966 154 T CB 0.621 69.285 68.868 -0.340 0.000 0.933 154 T HN 0.145 nan 8.240 nan 0.000 0.442 155 I N 3.142 123.623 120.570 -0.148 0.000 2.308 155 I HA 0.277 4.449 4.170 0.004 0.000 0.293 155 I C 1.325 177.374 176.117 -0.114 0.000 1.078 155 I CA -0.402 60.827 61.300 -0.119 0.000 1.292 155 I CB 1.030 38.987 38.000 -0.072 0.000 1.423 155 I HN 0.795 nan 8.210 nan 0.000 0.493 156 A N 4.801 127.554 122.820 -0.113 0.000 1.935 156 A HA 0.087 4.409 4.320 0.004 0.000 0.214 156 A C 0.975 178.517 177.584 -0.070 0.000 1.178 156 A CA 0.934 52.916 52.037 -0.092 0.000 0.640 156 A CB 0.055 19.002 19.000 -0.088 0.000 0.825 156 A HN 0.671 nan 8.150 nan 0.000 0.447 157 S N -1.754 113.903 115.700 -0.072 0.000 2.556 157 S HA 0.627 5.099 4.470 0.004 0.000 0.271 157 S C -1.273 173.290 174.600 -0.063 0.000 1.135 157 S CA -0.592 57.574 58.200 -0.058 0.000 0.858 157 S CB 1.810 64.980 63.200 -0.050 0.000 1.114 157 S HN 0.426 nan 8.310 nan 0.000 0.468 158 V N 2.962 122.846 119.914 -0.049 0.000 2.483 158 V HA 0.492 4.614 4.120 0.004 0.000 0.297 158 V C -0.472 175.600 176.094 -0.038 0.000 1.027 158 V CA -0.936 61.335 62.300 -0.050 0.000 0.855 158 V CB 0.949 32.749 31.823 -0.037 0.000 0.995 158 V HN 1.042 nan 8.190 nan 0.000 0.424 159 N N 3.919 122.595 118.700 -0.040 0.000 2.707 159 N HA -0.222 4.520 4.740 0.004 0.000 0.253 159 N C 1.228 176.726 175.510 -0.022 0.000 0.998 159 N CA 1.617 54.652 53.050 -0.026 0.000 0.751 159 N CB -0.991 37.487 38.487 -0.014 0.000 0.920 159 N HN 1.592 nan 8.380 nan 0.000 0.539 160 G N -1.943 106.841 108.800 -0.026 0.000 2.162 160 G HA2 -0.309 3.653 3.960 0.004 0.000 0.260 160 G HA3 -0.309 3.653 3.960 0.004 0.000 0.260 160 G C -0.052 174.836 174.900 -0.020 0.000 0.976 160 G CA 0.435 45.522 45.100 -0.022 0.000 0.655 160 G HN 0.452 nan 8.290 nan 0.000 0.533 161 L N 0.501 121.710 121.223 -0.022 0.000 2.272 161 L HA 0.387 4.729 4.340 0.004 0.000 0.289 161 L C 0.159 177.014 176.870 -0.025 0.000 1.032 161 L CA -0.821 54.007 54.840 -0.020 0.000 0.810 161 L CB 1.325 43.374 42.059 -0.017 0.000 1.205 161 L HN 0.078 nan 8.230 nan 0.000 0.422 162 N N 1.295 119.981 118.700 -0.022 0.000 2.420 162 N HA 0.089 4.831 4.740 0.004 0.000 0.262 162 N C 0.873 176.370 175.510 -0.022 0.000 1.144 162 N CA -0.223 52.812 53.050 -0.025 0.000 0.952 162 N CB 1.384 39.857 38.487 -0.023 0.000 1.081 162 N HN 0.513 nan 8.380 nan 0.000 0.480 163 V N 0.142 120.040 119.914 -0.026 0.000 3.596 163 V HA 0.078 4.200 4.120 0.004 0.000 0.289 163 V C 0.587 176.672 176.094 -0.014 0.000 1.336 163 V CA -0.233 62.055 62.300 -0.020 0.000 1.137 163 V CB -1.179 30.630 31.823 -0.022 0.000 0.966 163 V HN 0.643 nan 8.190 nan 0.000 0.428 164 E N 1.164 121.353 120.200 -0.017 0.000 2.413 164 E HA 0.395 4.747 4.350 0.004 0.000 0.263 164 E C 1.181 177.784 176.600 0.004 0.000 1.015 164 E CA 0.324 56.720 56.400 -0.007 0.000 0.916 164 E CB 0.536 30.230 29.700 -0.011 0.000 0.947 164 E HN 0.695 nan 8.360 nan 0.000 0.440 165 G N 3.113 111.922 108.800 0.015 0.000 2.234 165 G HA2 -0.306 3.656 3.960 0.004 0.000 0.260 165 G HA3 -0.306 3.656 3.960 0.004 0.000 0.260 165 G C 0.266 175.177 174.900 0.018 0.000 0.987 165 G CA 0.216 45.328 45.100 0.019 0.000 0.625 165 G HN 0.585 nan 8.290 nan 0.000 0.532 166 I N 2.596 123.175 120.570 0.014 0.000 2.441 166 I HA 0.331 4.503 4.170 0.004 0.000 0.287 166 I C 1.533 177.664 176.117 0.024 0.000 1.049 166 I CA -0.530 60.777 61.300 0.012 0.000 1.381 166 I CB 0.894 38.895 38.000 0.001 0.000 1.409 166 I HN 0.376 nan 8.210 nan 0.000 0.523 167 R N 4.496 125.013 120.500 0.027 0.000 2.679 167 R HA 0.065 4.407 4.340 0.004 0.000 0.269 167 R C 1.401 177.734 176.300 0.056 0.000 1.076 167 R CA -0.154 55.976 56.100 0.050 0.000 1.160 167 R CB -0.185 30.144 30.300 0.047 0.000 1.054 167 R HN 0.802 nan 8.270 nan 0.000 0.507 168 H N 0.815 119.876 119.070 -0.015 0.000 2.289 168 H HA -0.192 4.366 4.556 0.003 0.000 0.294 168 H C 1.979 177.295 175.328 -0.020 0.000 1.095 168 H CA 2.955 58.988 56.048 -0.025 0.000 1.256 168 H CB 0.153 29.889 29.762 -0.043 0.000 1.359 168 H HN 0.578 nan 8.280 nan 0.000 0.487 169 R N 0.395 120.905 120.500 0.016 0.000 2.092 169 R HA -0.073 4.269 4.340 0.004 0.000 0.231 169 R C 2.677 178.930 176.300 -0.078 0.000 1.119 169 R CA 1.477 57.551 56.100 -0.044 0.000 0.970 169 R CB 0.008 30.326 30.300 0.029 0.000 0.864 169 R HN 0.571 nan 8.270 nan 0.000 0.440 170 E N -0.408 119.764 120.200 -0.046 0.000 2.072 170 E HA -0.162 4.190 4.350 0.004 0.000 0.191 170 E C 1.988 178.550 176.600 -0.063 0.000 0.985 170 E CA 1.555 57.930 56.400 -0.041 0.000 0.801 170 E CB -0.031 29.658 29.700 -0.018 0.000 0.750 170 E HN 0.154 nan 8.360 nan 0.000 0.452 171 I N 0.882 121.402 120.570 -0.083 0.000 2.226 171 I HA -0.200 3.972 4.170 0.004 0.000 0.245 171 I C 2.578 178.621 176.117 -0.123 0.000 1.100 171 I CA 0.659 61.906 61.300 -0.087 0.000 1.374 171 I CB -1.056 36.894 38.000 -0.083 0.000 1.057 171 I HN 0.083 nan 8.210 nan 0.000 0.413 172 V N 0.508 120.294 119.914 -0.213 0.000 2.255 172 V HA -0.323 3.799 4.120 0.004 0.000 0.247 172 V C 2.372 178.397 176.094 -0.115 0.000 1.051 172 V CA 2.453 64.628 62.300 -0.208 0.000 1.018 172 V CB -0.832 30.826 31.823 -0.275 0.000 0.641 172 V HN 0.480 nan 8.190 nan 0.000 0.445 173 D N -0.266 120.080 120.400 -0.089 0.000 2.117 173 D HA -0.129 4.513 4.640 0.004 0.000 0.197 173 D C 2.081 178.363 176.300 -0.031 0.000 0.987 173 D CA 1.385 55.355 54.000 -0.050 0.000 0.829 173 D CB -0.161 40.617 40.800 -0.038 0.000 0.961 173 D HN 0.417 nan 8.370 nan 0.000 0.460 174 I N 0.693 121.242 120.570 -0.033 0.000 2.226 174 I HA -0.243 3.929 4.170 0.004 0.000 0.245 174 I C 2.387 178.502 176.117 -0.003 0.000 1.100 174 I CA 0.779 62.069 61.300 -0.017 0.000 1.374 174 I CB -0.099 37.889 38.000 -0.020 0.000 1.057 174 I HN -0.045 nan 8.210 nan 0.000 0.413 175 I N 0.449 121.013 120.570 -0.010 0.000 2.252 175 I HA -0.264 3.909 4.170 0.004 0.000 0.245 175 I C 2.414 178.574 176.117 0.072 0.000 1.102 175 I CA 1.319 62.632 61.300 0.022 0.000 1.385 175 I CB -0.345 37.655 38.000 -0.001 0.000 1.064 175 I HN 0.114 nan 8.210 nan 0.000 0.414 176 K N 0.864 121.281 120.400 0.029 0.000 2.152 176 K HA -0.132 4.190 4.320 0.004 0.000 0.206 176 K C 2.058 178.689 176.600 0.050 0.000 1.048 176 K CA 1.443 57.755 56.287 0.040 0.000 0.933 176 K CB -0.201 32.295 32.500 -0.007 0.000 0.721 176 K HN 0.328 nan 8.250 nan 0.000 0.447 177 A N 0.425 123.267 122.820 0.036 0.000 2.167 177 A HA -0.033 4.289 4.320 0.004 0.000 0.214 177 A C 1.976 179.590 177.584 0.051 0.000 1.151 177 A CA 0.891 52.946 52.037 0.030 0.000 0.735 177 A CB -0.154 18.854 19.000 0.014 0.000 0.802 177 A HN 0.150 nan 8.150 nan 0.000 0.467 178 S N -1.312 114.438 115.700 0.083 0.000 2.507 178 S HA 0.285 4.757 4.470 0.004 0.000 0.235 178 S C 1.467 176.151 174.600 0.141 0.000 0.988 178 S CA 1.397 59.659 58.200 0.103 0.000 0.944 178 S CB -0.585 62.682 63.200 0.111 0.000 0.762 178 S HN 1.574 nan 8.310 nan 0.000 0.526 179 G N 1.653 110.531 108.800 0.130 0.000 2.536 179 G HA2 -0.305 3.657 3.960 0.004 0.000 0.280 179 G HA3 -0.305 3.657 3.960 0.004 0.000 0.280 179 G C 0.360 175.338 174.900 0.130 0.000 1.152 179 G CA 0.364 45.518 45.100 0.089 0.000 0.970 179 G HN 0.467 nan 8.290 nan 0.000 0.549 180 N N -0.174 118.598 118.700 0.120 0.000 2.197 180 N HA 0.334 5.076 4.740 0.004 0.000 0.201 180 N C 0.076 175.750 175.510 0.274 0.000 1.148 180 N CA 1.033 54.136 53.050 0.089 0.000 0.883 180 N CB 1.577 40.071 38.487 0.012 0.000 1.012 180 N HN 0.751 nan 8.380 nan 0.000 0.507 181 V N 1.272 121.353 119.914 0.279 0.000 2.656 181 V HA 0.599 4.721 4.120 0.004 0.000 0.307 181 V C -1.682 174.501 176.094 0.148 0.000 1.051 181 V CA -0.796 61.632 62.300 0.214 0.000 0.893 181 V CB 2.199 34.085 31.823 0.104 0.000 0.999 181 V HN -0.113 nan 8.190 nan 0.000 0.426 182 L N 6.930 128.161 121.223 0.014 0.000 2.446 182 L HA 0.615 4.957 4.340 0.004 0.000 0.268 182 L C -0.332 176.460 176.870 -0.130 0.000 0.975 182 L CA -0.216 54.533 54.840 -0.152 0.000 0.848 182 L CB 1.634 43.359 42.059 -0.556 0.000 1.225 182 L HN 0.681 nan 8.230 nan 0.000 0.410 183 R N 5.609 126.057 120.500 -0.087 0.000 2.204 183 R HA 0.541 4.883 4.340 0.004 0.000 0.341 183 R C -1.364 174.877 176.300 -0.098 0.000 1.035 183 R CA -0.458 55.595 56.100 -0.078 0.000 0.887 183 R CB 0.480 30.752 30.300 -0.046 0.000 1.114 183 R HN 0.610 nan 8.270 nan 0.000 0.473 184 L N 3.443 124.590 121.223 -0.126 0.000 2.317 184 L HA 0.419 4.761 4.340 0.004 0.000 0.281 184 L C 0.060 176.853 176.870 -0.128 0.000 1.024 184 L CA -0.592 54.165 54.840 -0.139 0.000 0.810 184 L CB 1.969 43.913 42.059 -0.192 0.000 1.240 184 L HN 0.399 nan 8.230 nan 0.000 0.427 185 E N 2.185 122.314 120.200 -0.118 0.000 2.113 185 E HA 0.318 4.670 4.350 0.004 0.000 0.273 185 E C -0.518 175.994 176.600 -0.148 0.000 0.924 185 E CA -0.408 55.917 56.400 -0.125 0.000 0.764 185 E CB 1.821 31.465 29.700 -0.092 0.000 1.104 185 E HN 0.622 nan 8.360 nan 0.000 0.406 186 T N 0.166 114.604 114.554 -0.194 0.000 2.949 186 T HA 0.594 4.946 4.350 0.004 0.000 0.287 186 T C 0.098 174.655 174.700 -0.240 0.000 1.034 186 T CA -0.901 61.075 62.100 -0.206 0.000 1.018 186 T CB 0.812 69.550 68.868 -0.216 0.000 1.135 186 T HN 0.213 nan 8.240 nan 0.000 0.532 187 L N 0.975 122.080 121.223 -0.197 0.000 2.325 187 L HA 0.432 4.774 4.340 0.004 0.000 0.279 187 L C -0.476 176.299 176.870 -0.158 0.000 1.054 187 L CA -1.315 53.437 54.840 -0.146 0.000 0.804 187 L CB 0.677 42.687 42.059 -0.082 0.000 1.200 187 L HN 0.686 nan 8.230 nan 0.000 0.436 188 Y N 0.766 121.045 120.300 -0.035 0.000 2.425 188 Y HA 0.060 4.612 4.550 0.003 0.000 0.331 188 Y C 0.804 176.693 175.900 -0.019 0.000 1.157 188 Y CA 0.285 58.370 58.100 -0.025 0.000 1.372 188 Y CB 0.988 39.435 38.460 -0.021 0.000 1.253 188 Y HN 0.519 nan 8.280 nan 0.000 0.536 189 S N 1.817 117.608 115.700 0.152 0.000 2.541 189 S HA 0.520 4.992 4.470 0.004 0.000 0.283 189 S C -0.607 174.046 174.600 0.087 0.000 1.196 189 S CA -0.877 57.378 58.200 0.091 0.000 1.062 189 S CB 1.171 64.408 63.200 0.061 0.000 1.009 189 S HN 0.542 nan 8.310 nan 0.000 0.502 190 S N 1.614 117.350 115.700 0.059 0.000 2.521 190 S HA 0.521 4.993 4.470 0.004 0.000 0.295 190 S C -0.388 174.232 174.600 0.032 0.000 1.098 190 S CA -0.758 57.466 58.200 0.039 0.000 0.999 190 S CB 1.711 64.928 63.200 0.028 0.000 1.034 190 S HN 0.650 nan 8.310 nan 0.000 0.483 191 T N 4.234 118.803 114.554 0.026 0.000 2.845 191 T HA 0.555 4.907 4.350 0.004 0.000 0.288 191 T C -0.496 174.213 174.700 0.017 0.000 0.980 191 T CA -0.498 61.615 62.100 0.022 0.000 1.071 191 T CB 0.336 69.216 68.868 0.020 0.000 0.941 191 T HN 0.214 nan 8.240 nan 0.000 0.487 192 L N 0.000 121.233 121.223 0.017 0.000 2.949 192 L HA 0.000 4.342 4.340 0.004 0.000 0.249 192 L CA 0.000 54.848 54.840 0.013 0.000 0.813 192 L CB 0.000 42.068 42.059 0.015 0.000 0.961 192 L HN 0.000 nan 8.230 nan 0.000 0.502