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 3jtf_1_B DATA FIRST_RESID 75 DATA SEQUENCE ERTVADIXVP RSRXDLLDIS QPLPQLLATI IETAHSRFPV YEDDRDNIIG DATA SEQUENCE ILLAKDLLRY XLEPALDIRS LVRPAVFIPE VKRLNVLLRE FRASRNHLAI DATA SEQUENCE VIDEHGGISG LVTXEDVLEQ IVGDI 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 75 E HA 0.000 nan 4.350 nan 0.000 0.291 75 E C 0.000 176.595 176.600 -0.009 0.000 1.382 75 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 75 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 76 R N 0.203 120.699 120.500 -0.007 0.000 2.774 76 R HA 0.289 4.629 4.340 0.000 0.000 0.269 76 R C 0.507 176.802 176.300 -0.009 0.000 1.068 76 R CA 0.579 56.675 56.100 -0.007 0.000 1.180 76 R CB 0.378 30.676 30.300 -0.004 0.000 1.077 76 R HN 0.641 nan 8.270 nan 0.000 0.513 77 T N -3.399 111.149 114.554 -0.009 0.000 2.926 77 T HA 0.186 4.536 4.350 0.000 0.000 0.289 77 T C 1.290 175.986 174.700 -0.007 0.000 1.054 77 T CA -1.005 61.088 62.100 -0.012 0.000 1.015 77 T CB 1.443 70.302 68.868 -0.015 0.000 1.167 77 T HN 0.159 nan 8.240 nan 0.000 0.526 78 V N 1.475 121.384 119.914 -0.009 0.000 2.324 78 V HA -0.189 3.931 4.120 0.000 0.000 0.250 78 V C 3.151 179.247 176.094 0.003 0.000 1.060 78 V CA 2.678 64.978 62.300 -0.000 0.000 1.042 78 V CB -1.564 30.256 31.823 -0.006 0.000 0.650 78 V HN 1.073 nan 8.190 nan 0.000 0.450 79 A N -0.225 122.594 122.820 -0.002 0.000 1.986 79 A HA -0.285 4.035 4.320 0.000 0.000 0.220 79 A C 1.932 179.516 177.584 -0.000 0.000 1.171 79 A CA 2.108 54.144 52.037 -0.002 0.000 0.640 79 A CB -0.596 18.399 19.000 -0.008 0.000 0.811 79 A HN 0.589 nan 8.150 nan 0.000 0.451 80 D N -0.346 120.054 120.400 -0.001 0.000 2.264 80 D HA 0.027 4.667 4.640 0.000 0.000 0.208 80 D C 1.151 177.453 176.300 0.003 0.000 0.966 80 D CA 1.281 55.281 54.000 0.000 0.000 0.864 80 D CB -0.189 40.611 40.800 -0.000 0.000 0.933 80 D HN 0.767 nan 8.370 nan 0.000 0.499 84 P HA 0.222 nan 4.420 nan 0.000 0.272 84 P C 0.811 178.114 177.300 0.006 0.000 1.223 84 P CA -0.258 62.844 63.100 0.005 0.000 0.784 84 P CB 1.060 32.764 31.700 0.006 0.000 0.923 85 R N 2.255 122.760 120.500 0.009 0.000 2.134 85 R HA -0.217 4.123 4.340 0.000 0.000 0.248 85 R C 1.985 178.289 176.300 0.007 0.000 1.143 85 R CA 2.733 58.839 56.100 0.010 0.000 0.957 85 R CB -0.828 29.478 30.300 0.009 0.000 0.867 85 R HN 0.621 nan 8.270 nan 0.000 0.441 86 S N -0.136 115.568 115.700 0.007 0.000 2.442 86 S HA -0.061 4.409 4.470 0.000 0.000 0.236 86 S C 0.992 175.603 174.600 0.018 0.000 1.007 86 S CA 0.331 58.536 58.200 0.009 0.000 0.965 86 S CB -0.156 63.049 63.200 0.008 0.000 0.773 86 S HN 0.293 nan 8.310 nan 0.000 0.504 90 L N 0.980 122.369 121.223 0.277 0.000 2.303 90 L HA 0.654 4.994 4.340 0.000 0.000 0.266 90 L C -0.313 176.703 176.870 0.243 0.000 1.011 90 L CA -1.017 54.006 54.840 0.304 0.000 0.818 90 L CB 1.914 44.184 42.059 0.353 0.000 1.326 90 L HN 0.127 nan 8.230 nan 0.000 0.435 91 L N 0.894 122.210 121.223 0.156 0.000 2.365 91 L HA 0.408 4.748 4.340 0.000 0.000 0.273 91 L C -0.921 175.754 176.870 -0.324 0.000 1.000 91 L CA -0.627 54.176 54.840 -0.062 0.000 0.819 91 L CB 2.120 44.108 42.059 -0.119 0.000 1.284 91 L HN 0.497 nan 8.230 nan 0.000 0.418 92 D N 2.455 122.554 120.400 -0.501 0.000 2.313 92 D HA 0.096 4.736 4.640 0.000 0.000 0.239 92 D C 0.651 176.703 176.300 -0.413 0.000 1.142 92 D CA -0.326 53.155 54.000 -0.866 0.000 0.847 92 D CB 1.510 41.937 40.800 -0.622 0.000 1.082 92 D HN 0.410 nan 8.370 nan 0.000 0.480 93 I N 3.129 123.489 120.570 -0.350 0.000 2.567 93 I HA -0.184 3.986 4.170 0.000 0.000 0.257 93 I C 1.631 177.669 176.117 -0.132 0.000 1.184 93 I CA 1.215 62.408 61.300 -0.178 0.000 1.451 93 I CB -0.007 37.926 38.000 -0.112 0.000 1.089 93 I HN 0.291 nan 8.210 nan 0.000 0.441 94 S N 0.107 115.722 115.700 -0.141 0.000 2.527 94 S HA 0.073 4.543 4.470 0.000 0.000 0.222 94 S C 0.798 175.353 174.600 -0.076 0.000 0.985 94 S CA -0.079 58.071 58.200 -0.083 0.000 0.921 94 S CB -0.250 62.914 63.200 -0.059 0.000 0.772 94 S HN 0.420 nan 8.310 nan 0.000 0.529 95 Q N 2.156 121.896 119.800 -0.101 0.000 2.364 95 Q HA 0.242 4.582 4.340 0.000 0.000 0.267 95 Q C -2.465 173.491 176.000 -0.074 0.000 0.999 95 Q CA -1.697 54.056 55.803 -0.083 0.000 0.886 95 Q CB -0.236 28.444 28.738 -0.097 0.000 1.243 95 Q HN 0.156 nan 8.270 nan 0.000 0.415 96 P HA -0.061 nan 4.420 nan 0.000 0.269 96 P C 0.907 178.158 177.300 -0.081 0.000 1.209 96 P CA -0.331 62.733 63.100 -0.059 0.000 0.776 96 P CB 0.501 32.172 31.700 -0.048 0.000 0.876 97 L N 5.879 127.047 121.223 -0.090 0.000 2.010 97 L HA -0.175 4.165 4.340 0.000 0.000 0.219 97 L C -0.923 175.860 176.870 -0.145 0.000 1.077 97 L CA 2.795 57.556 54.840 -0.132 0.000 0.773 97 L CB -2.280 39.673 42.059 -0.177 0.000 0.892 97 L HN 0.416 nan 8.230 nan 0.000 0.436 98 P HA -0.161 nan 4.420 nan 0.000 0.216 98 P C 1.409 178.652 177.300 -0.096 0.000 1.150 98 P CA 1.262 64.294 63.100 -0.114 0.000 0.837 98 P CB -0.109 31.539 31.700 -0.086 0.000 0.786 99 Q N -0.662 119.086 119.800 -0.086 0.000 2.083 99 Q HA -0.038 4.302 4.340 0.000 0.000 0.198 99 Q C 2.353 178.292 176.000 -0.102 0.000 0.969 99 Q CA 1.180 56.935 55.803 -0.080 0.000 0.838 99 Q CB -1.332 27.366 28.738 -0.066 0.000 0.900 99 Q HN 0.328 nan 8.270 nan 0.000 0.436 100 L N 0.203 121.354 121.223 -0.121 0.000 2.042 100 L HA -0.195 4.145 4.340 0.000 0.000 0.210 100 L C 2.435 179.201 176.870 -0.173 0.000 1.076 100 L CA 0.945 55.691 54.840 -0.157 0.000 0.749 100 L CB -0.540 41.425 42.059 -0.157 0.000 0.893 100 L HN 0.172 nan 8.230 nan 0.000 0.432 101 L N -0.625 120.509 121.223 -0.149 0.000 2.017 101 L HA -0.227 4.113 4.340 0.000 0.000 0.208 101 L C 2.891 179.692 176.870 -0.115 0.000 1.073 101 L CA 1.280 56.038 54.840 -0.137 0.000 0.745 101 L CB -0.772 41.208 42.059 -0.131 0.000 0.894 101 L HN 0.258 nan 8.230 nan 0.000 0.432 102 A N -0.408 122.353 122.820 -0.098 0.000 1.908 102 A HA -0.222 4.098 4.320 0.000 0.000 0.218 102 A C 2.360 179.897 177.584 -0.078 0.000 1.181 102 A CA 2.451 54.444 52.037 -0.074 0.000 0.627 102 A CB -0.983 17.981 19.000 -0.059 0.000 0.818 102 A HN 0.416 nan 8.150 nan 0.000 0.445 103 T N 0.320 114.811 114.554 -0.104 0.000 2.708 103 T HA -0.113 4.237 4.350 0.000 0.000 0.266 103 T C 1.813 176.429 174.700 -0.141 0.000 1.037 103 T CA 1.580 63.615 62.100 -0.108 0.000 1.146 103 T CB -0.424 68.363 68.868 -0.136 0.000 0.865 103 T HN 0.428 nan 8.240 nan 0.000 0.435 104 I N 0.512 120.936 120.570 -0.243 0.000 2.179 104 I HA -0.136 4.034 4.170 0.000 0.000 0.242 104 I C 2.236 178.328 176.117 -0.042 0.000 1.088 104 I CA 1.356 62.486 61.300 -0.284 0.000 1.357 104 I CB -0.393 37.404 38.000 -0.338 0.000 1.051 104 I HN 0.194 nan 8.210 nan 0.000 0.409 105 I N 0.532 121.074 120.570 -0.048 0.000 2.264 105 I HA -0.279 3.891 4.170 0.000 0.000 0.248 105 I C 2.220 178.337 176.117 -0.000 0.000 1.111 105 I CA 1.473 62.765 61.300 -0.013 0.000 1.382 105 I CB -0.383 37.601 38.000 -0.027 0.000 1.060 105 I HN 0.242 nan 8.210 nan 0.000 0.418 106 E N -0.005 120.192 120.200 -0.006 0.000 2.347 106 E HA -0.101 4.249 4.350 0.000 0.000 0.196 106 E C 0.834 177.446 176.600 0.020 0.000 1.008 106 E CA 0.877 57.279 56.400 0.003 0.000 0.852 106 E CB -0.023 29.678 29.700 0.001 0.000 0.783 106 E HN 0.520 nan 8.360 nan 0.000 0.505 107 T N -2.222 112.367 114.554 0.058 0.000 2.859 107 T HA 0.555 4.905 4.350 0.000 0.000 0.281 107 T C -0.038 174.661 174.700 -0.001 0.000 1.005 107 T CA -0.920 61.220 62.100 0.066 0.000 1.025 107 T CB 1.921 70.952 68.868 0.270 0.000 0.977 107 T HN -0.038 nan 8.240 nan 0.000 0.458 108 A N 3.502 126.214 122.820 -0.181 0.000 3.126 108 A HA 0.454 4.774 4.320 0.000 0.000 0.268 108 A C -0.088 177.208 177.584 -0.480 0.000 1.605 108 A CA -0.524 51.378 52.037 -0.226 0.000 1.305 108 A CB -0.793 18.091 19.000 -0.194 0.000 1.160 108 A HN 0.878 nan 8.150 nan 0.000 0.609 109 H N -0.392 118.689 119.070 0.017 0.000 2.821 109 H HA 0.334 4.890 4.556 -0.000 0.000 0.373 109 H C 0.803 176.027 175.328 -0.174 0.000 1.165 109 H CA -0.082 55.860 56.048 -0.176 0.000 1.154 109 H CB 2.058 31.560 29.762 -0.432 0.000 1.765 109 H HN 0.436 nan 8.280 nan 0.000 0.549 110 S N 1.196 116.851 115.700 -0.075 0.000 2.486 110 S HA 0.207 4.677 4.470 0.000 0.000 0.220 110 S C 0.650 175.193 174.600 -0.096 0.000 1.011 110 S CA -0.042 58.145 58.200 -0.022 0.000 0.921 110 S CB 0.658 63.847 63.200 -0.017 0.000 0.785 110 S HN 0.430 nan 8.310 nan 0.000 0.517 111 R N -0.071 120.184 120.500 -0.409 0.000 2.686 111 R HA 0.648 4.988 4.340 0.000 0.000 0.283 111 R C -1.994 173.886 176.300 -0.700 0.000 0.978 111 R CA -0.488 55.414 56.100 -0.329 0.000 0.897 111 R CB 1.582 31.762 30.300 -0.198 0.000 1.192 111 R HN 0.196 nan 8.270 nan 0.000 0.457 112 F N 2.096 122.045 119.950 -0.001 0.000 2.562 112 F HA 0.384 4.911 4.527 0.000 0.000 0.319 112 F C -2.177 173.626 175.800 0.005 0.000 1.154 112 F CA -2.734 55.270 58.000 0.007 0.000 0.931 112 F CB 1.895 40.909 39.000 0.024 0.000 1.198 112 F HN 0.256 nan 8.300 nan 0.000 0.444 113 P HA 0.108 nan 4.420 nan 0.000 0.266 113 P C -0.776 176.635 177.300 0.186 0.000 1.195 113 P CA -0.051 63.124 63.100 0.124 0.000 0.768 113 P CB 0.801 32.558 31.700 0.094 0.000 0.838 114 V N 4.521 124.524 119.914 0.148 0.000 2.459 114 V HA 0.469 4.589 4.120 0.000 0.000 0.295 114 V C -0.242 175.950 176.094 0.164 0.000 1.029 114 V CA -0.405 61.959 62.300 0.108 0.000 0.874 114 V CB 0.823 32.673 31.823 0.045 0.000 0.985 114 V HN 0.521 nan 8.190 nan 0.000 0.438 115 Y N 1.557 121.891 120.300 0.058 0.000 2.630 115 Y HA 0.886 5.436 4.550 -0.000 0.000 0.337 115 Y C -0.468 175.456 175.900 0.040 0.000 1.051 115 Y CA -1.395 56.738 58.100 0.055 0.000 1.121 115 Y CB 1.735 40.228 38.460 0.055 0.000 1.299 115 Y HN 0.601 nan 8.280 nan 0.000 0.498 116 E N 0.694 121.033 120.200 0.232 0.000 2.290 116 E HA 0.256 4.606 4.350 0.000 0.000 0.274 116 E C -0.963 175.774 176.600 0.228 0.000 0.889 116 E CA -0.285 56.186 56.400 0.119 0.000 0.760 116 E CB 1.054 30.784 29.700 0.049 0.000 1.206 116 E HN 0.864 nan 8.360 nan 0.000 0.419 117 D N 1.733 122.257 120.400 0.207 0.000 2.845 117 D HA -0.255 4.385 4.640 0.000 0.000 0.167 117 D C -0.193 176.213 176.300 0.176 0.000 1.672 117 D CA 2.239 56.338 54.000 0.166 0.000 1.924 117 D CB -0.444 40.413 40.800 0.095 0.000 1.372 117 D HN 0.626 nan 8.370 nan 0.000 0.423 118 D N -1.566 118.943 120.400 0.183 0.000 2.857 118 D HA 0.370 5.010 4.640 0.000 0.000 0.227 118 D C 1.122 177.318 176.300 -0.174 0.000 1.192 118 D CA -0.539 53.467 54.000 0.010 0.000 0.857 118 D CB 1.198 41.999 40.800 0.002 0.000 1.645 118 D HN 0.064 nan 8.370 nan 0.000 0.482 119 R N 1.647 121.831 120.500 -0.526 0.000 2.193 119 R HA -0.039 4.301 4.340 0.000 0.000 0.229 119 R C 0.155 176.274 176.300 -0.301 0.000 1.110 119 R CA 1.104 56.684 56.100 -0.866 0.000 0.988 119 R CB -0.122 29.767 30.300 -0.685 0.000 0.871 119 R HN 0.312 nan 8.270 nan 0.000 0.458 120 D N 0.601 120.921 120.400 -0.133 0.000 2.340 120 D HA -0.053 4.587 4.640 0.000 0.000 0.220 120 D C -0.167 176.158 176.300 0.041 0.000 1.039 120 D CA 0.474 54.461 54.000 -0.022 0.000 0.866 120 D CB -0.153 40.637 40.800 -0.017 0.000 0.913 120 D HN 0.180 nan 8.370 nan 0.000 0.523 121 N N 1.501 120.238 118.700 0.061 0.000 3.124 121 N HA 0.003 4.743 4.740 0.000 0.000 0.284 121 N C -0.592 175.029 175.510 0.185 0.000 1.209 121 N CA -0.128 52.987 53.050 0.108 0.000 1.149 121 N CB -0.233 38.316 38.487 0.104 0.000 1.434 121 N HN -0.100 nan 8.380 nan 0.000 0.529 122 I N 3.392 124.084 120.570 0.203 0.000 2.533 122 I HA 0.017 4.187 4.170 0.000 0.000 0.284 122 I C 1.500 177.761 176.117 0.241 0.000 1.109 122 I CA 0.037 61.491 61.300 0.256 0.000 1.412 122 I CB 0.421 38.618 38.000 0.329 0.000 1.396 122 I HN 0.445 nan 8.210 nan 0.000 0.543 123 I N 2.779 123.460 120.570 0.185 0.000 4.082 123 I HA 0.610 4.780 4.170 0.000 0.000 0.337 123 I C 0.696 176.886 176.117 0.123 0.000 1.352 123 I CA -0.090 61.295 61.300 0.143 0.000 1.097 123 I CB 0.451 38.509 38.000 0.096 0.000 1.048 123 I HN 0.617 nan 8.210 nan 0.000 0.393 124 G N 1.531 110.402 108.800 0.117 0.000 2.339 124 G HA2 0.231 4.191 3.960 0.000 0.000 0.275 124 G HA3 0.231 4.191 3.960 0.000 0.000 0.275 124 G C -1.737 173.188 174.900 0.042 0.000 1.323 124 G CA -0.741 44.398 45.100 0.065 0.000 0.927 124 G HN 0.013 nan 8.290 nan 0.000 0.486 125 I N 0.551 121.135 120.570 0.024 0.000 2.465 125 I HA 0.581 4.751 4.170 0.000 0.000 0.291 125 I C -0.731 175.417 176.117 0.053 0.000 1.014 125 I CA -0.718 60.600 61.300 0.030 0.000 1.093 125 I CB 1.294 39.287 38.000 -0.012 0.000 1.267 125 I HN 0.574 nan 8.210 nan 0.000 0.431 126 L N 6.925 128.208 121.223 0.101 0.000 2.296 126 L HA 0.514 4.854 4.340 0.000 0.000 0.286 126 L C -0.857 176.104 176.870 0.152 0.000 1.023 126 L CA -0.507 54.400 54.840 0.111 0.000 0.812 126 L CB 1.493 43.618 42.059 0.110 0.000 1.223 126 L HN 0.498 nan 8.230 nan 0.000 0.421 127 L N 5.554 126.834 121.223 0.095 0.000 2.278 127 L HA 0.469 4.809 4.340 0.000 0.000 0.287 127 L C 1.338 178.281 176.870 0.121 0.000 1.072 127 L CA 0.689 55.583 54.840 0.091 0.000 0.819 127 L CB 1.137 43.217 42.059 0.034 0.000 1.176 127 L HN 0.868 nan 8.230 nan 0.000 0.435 128 A N 5.600 128.536 122.820 0.195 0.000 1.917 128 A HA -0.236 4.084 4.320 0.000 0.000 0.219 128 A C 2.010 179.643 177.584 0.082 0.000 1.182 128 A CA 2.145 54.283 52.037 0.168 0.000 0.633 128 A CB -0.649 18.502 19.000 0.253 0.000 0.819 128 A HN 0.928 nan 8.150 nan 0.000 0.448 129 K N -0.988 119.453 120.400 0.069 0.000 2.283 129 K HA -0.149 4.171 4.320 0.000 0.000 0.202 129 K C 0.766 177.388 176.600 0.037 0.000 1.048 129 K CA 1.458 57.772 56.287 0.044 0.000 0.948 129 K CB -0.340 32.180 32.500 0.032 0.000 0.742 129 K HN 0.243 nan 8.250 nan 0.000 0.458 130 D N 1.608 122.032 120.400 0.039 0.000 2.263 130 D HA -0.093 4.547 4.640 0.000 0.000 0.208 130 D C 1.809 178.132 176.300 0.039 0.000 0.971 130 D CA 0.779 54.800 54.000 0.035 0.000 0.867 130 D CB -0.021 40.798 40.800 0.032 0.000 0.929 130 D HN 0.276 nan 8.370 nan 0.000 0.492 131 L N 0.242 121.485 121.223 0.034 0.000 2.456 131 L HA -0.077 4.264 4.340 0.000 0.000 0.224 131 L C 2.179 179.084 176.870 0.059 0.000 1.148 131 L CA 0.161 55.020 54.840 0.032 0.000 0.825 131 L CB -0.185 41.867 42.059 -0.011 0.000 0.937 131 L HN 0.047 nan 8.230 nan 0.000 0.450 132 L N -0.641 120.614 121.223 0.053 0.000 2.353 132 L HA -0.171 4.169 4.340 0.000 0.000 0.220 132 L C 2.477 179.397 176.870 0.084 0.000 1.133 132 L CA 0.854 55.734 54.840 0.067 0.000 0.798 132 L CB -0.441 41.645 42.059 0.044 0.000 0.922 132 L HN 0.227 nan 8.230 nan 0.000 0.445 133 R N -1.107 119.437 120.500 0.074 0.000 2.241 133 R HA -0.143 4.197 4.340 0.000 0.000 0.224 133 R C 0.879 177.230 176.300 0.085 0.000 1.101 133 R CA 0.321 56.458 56.100 0.062 0.000 0.995 133 R CB -0.397 29.930 30.300 0.045 0.000 0.870 133 R HN 0.215 nan 8.270 nan 0.000 0.463 137 E N 0.935 121.093 120.200 -0.070 0.000 2.246 137 E HA 0.304 4.654 4.350 0.000 0.000 0.266 137 E C -1.952 174.578 176.600 -0.117 0.000 0.880 137 E CA -1.647 54.712 56.400 -0.067 0.000 0.762 137 E CB 2.485 32.165 29.700 -0.034 0.000 1.180 137 E HN -0.160 nan 8.360 nan 0.000 0.416 138 P HA -0.110 nan 4.420 nan 0.000 0.217 138 P C 0.097 177.330 177.300 -0.112 0.000 1.150 138 P CA 0.846 63.873 63.100 -0.123 0.000 0.832 138 P CB 0.352 32.006 31.700 -0.078 0.000 0.787 139 A N -0.338 122.444 122.820 -0.064 0.000 3.165 139 A HA 0.377 4.697 4.320 0.000 0.000 0.331 139 A C -0.500 177.080 177.584 -0.006 0.000 1.034 139 A CA -0.561 51.458 52.037 -0.030 0.000 0.906 139 A CB -0.647 18.343 19.000 -0.017 0.000 1.054 139 A HN 0.065 nan 8.150 nan 0.000 0.484 140 L N 1.263 122.490 121.223 0.007 0.000 2.410 140 L HA 0.357 4.697 4.340 0.000 0.000 0.273 140 L C -0.179 176.722 176.870 0.052 0.000 1.144 140 L CA 0.185 55.049 54.840 0.040 0.000 0.863 140 L CB 0.572 42.682 42.059 0.085 0.000 1.140 140 L HN 0.526 nan 8.230 nan 0.000 0.463 141 D N 4.529 124.949 120.400 0.033 0.000 2.359 141 D HA 0.171 4.811 4.640 0.000 0.000 0.230 141 D C 1.175 177.491 176.300 0.026 0.000 1.118 141 D CA -0.464 53.553 54.000 0.028 0.000 0.844 141 D CB 0.665 41.475 40.800 0.018 0.000 1.059 141 D HN 0.423 nan 8.370 nan 0.000 0.493 142 I N 3.688 124.272 120.570 0.024 0.000 2.361 142 I HA -0.168 4.003 4.170 0.000 0.000 0.251 142 I C 2.276 178.398 176.117 0.008 0.000 1.133 142 I CA 0.953 62.261 61.300 0.014 0.000 1.413 142 I CB -1.010 36.986 38.000 -0.006 0.000 1.073 142 I HN 0.632 nan 8.210 nan 0.000 0.424 143 R N 1.185 121.689 120.500 0.006 0.000 2.139 143 R HA -0.176 4.164 4.340 0.000 0.000 0.243 143 R C 2.355 178.664 176.300 0.015 0.000 1.145 143 R CA 1.885 57.989 56.100 0.007 0.000 0.976 143 R CB -0.016 30.288 30.300 0.006 0.000 0.866 143 R HN 0.539 nan 8.270 nan 0.000 0.449 144 S N -0.269 115.441 115.700 0.016 0.000 2.515 144 S HA -0.016 4.454 4.470 0.000 0.000 0.231 144 S C 1.819 176.431 174.600 0.019 0.000 0.987 144 S CA 0.438 58.649 58.200 0.018 0.000 0.936 144 S CB -0.086 63.124 63.200 0.016 0.000 0.766 144 S HN 0.325 nan 8.310 nan 0.000 0.528 145 L N 1.342 122.577 121.223 0.020 0.000 2.492 145 L HA 0.208 4.548 4.340 0.000 0.000 0.223 145 L C 0.198 177.083 176.870 0.024 0.000 1.132 145 L CA -0.024 54.830 54.840 0.022 0.000 0.850 145 L CB -0.229 41.845 42.059 0.025 0.000 0.966 145 L HN 0.181 nan 8.230 nan 0.000 0.454 146 V N 2.427 122.356 119.914 0.024 0.000 2.439 146 V HA 0.124 4.244 4.120 0.000 0.000 0.271 146 V C 0.483 176.595 176.094 0.030 0.000 1.040 146 V CA -0.382 61.936 62.300 0.030 0.000 1.002 146 V CB 0.439 32.280 31.823 0.030 0.000 1.000 146 V HN 0.231 nan 8.190 nan 0.000 0.477 147 R N 5.290 125.806 120.500 0.026 0.000 2.457 147 R HA 0.426 4.766 4.340 0.000 0.000 0.284 147 R C -2.619 173.695 176.300 0.024 0.000 1.024 147 R CA -2.342 53.770 56.100 0.021 0.000 1.025 147 R CB 0.365 30.672 30.300 0.010 0.000 1.063 147 R HN 0.356 nan 8.270 nan 0.000 0.493 148 P HA 0.005 nan 4.420 nan 0.000 0.265 148 P C -0.593 176.704 177.300 -0.005 0.000 1.193 148 P CA 0.168 63.294 63.100 0.044 0.000 0.765 148 P CB 0.476 32.212 31.700 0.061 0.000 0.823 149 A N 3.286 126.071 122.820 -0.059 0.000 2.351 149 A HA 0.372 4.692 4.320 0.000 0.000 0.257 149 A C -0.205 177.206 177.584 -0.288 0.000 1.087 149 A CA -0.398 51.478 52.037 -0.269 0.000 0.798 149 A CB 0.231 18.876 19.000 -0.591 0.000 1.033 149 A HN 0.381 nan 8.150 nan 0.000 0.488 150 V N 2.129 121.882 119.914 -0.270 0.000 2.383 150 V HA 0.298 4.418 4.120 0.000 0.000 0.275 150 V C -0.809 175.106 176.094 -0.298 0.000 1.036 150 V CA 0.047 62.252 62.300 -0.157 0.000 0.889 150 V CB 0.043 31.844 31.823 -0.037 0.000 0.985 150 V HN 0.608 nan 8.190 nan 0.000 0.459 151 F N 6.073 126.036 119.950 0.021 0.000 2.405 151 F HA 0.651 5.178 4.527 0.000 0.000 0.355 151 F C 0.338 176.135 175.800 -0.006 0.000 1.121 151 F CA -0.602 57.407 58.000 0.014 0.000 1.112 151 F CB 1.199 40.208 39.000 0.015 0.000 1.126 151 F HN 0.443 nan 8.300 nan 0.000 0.481 152 I N 2.283 122.927 120.570 0.123 0.000 2.646 152 I HA 0.700 4.870 4.170 0.000 0.000 0.299 152 I C -2.798 173.348 176.117 0.048 0.000 1.036 152 I CA -2.805 58.523 61.300 0.046 0.000 1.074 152 I CB 2.342 40.318 38.000 -0.041 0.000 1.258 152 I HN 0.184 nan 8.210 nan 0.000 0.430 153 P HA 0.156 nan 4.420 nan 0.000 0.274 153 P C 0.048 177.348 177.300 -0.001 0.000 1.231 153 P CA -0.003 63.104 63.100 0.012 0.000 0.790 153 P CB 0.972 32.671 31.700 -0.002 0.000 0.951 154 E N 0.536 120.735 120.200 -0.002 0.000 2.171 154 E HA -0.146 4.204 4.350 0.000 0.000 0.197 154 E C 1.441 178.031 176.600 -0.017 0.000 0.997 154 E CA 1.534 57.928 56.400 -0.009 0.000 0.810 154 E CB -0.194 29.496 29.700 -0.016 0.000 0.738 154 E HN 0.356 nan 8.360 nan 0.000 0.467 155 V N -0.554 119.347 119.914 -0.021 0.000 3.510 155 V HA 0.036 4.156 4.120 0.000 0.000 0.270 155 V C 0.860 176.939 176.094 -0.025 0.000 1.201 155 V CA 0.224 62.510 62.300 -0.023 0.000 1.166 155 V CB -0.660 31.148 31.823 -0.025 0.000 0.825 155 V HN -0.017 nan 8.190 nan 0.000 0.484 156 K N 2.105 122.487 120.400 -0.030 0.000 2.451 156 K HA 0.166 4.486 4.320 0.000 0.000 0.280 156 K C 0.369 176.945 176.600 -0.040 0.000 1.020 156 K CA -0.232 56.029 56.287 -0.042 0.000 1.008 156 K CB 0.425 32.888 32.500 -0.062 0.000 0.917 156 K HN 0.499 nan 8.250 nan 0.000 0.478 157 R N 4.064 124.541 120.500 -0.039 0.000 2.539 157 R HA 0.094 4.434 4.340 0.000 0.000 0.275 157 R C 1.215 177.492 176.300 -0.038 0.000 1.077 157 R CA -0.373 55.708 56.100 -0.032 0.000 1.097 157 R CB 0.464 30.748 30.300 -0.026 0.000 1.018 157 R HN 0.686 nan 8.270 nan 0.000 0.483 158 L N 1.546 122.755 121.223 -0.024 0.000 2.093 158 L HA -0.212 4.128 4.340 0.000 0.000 0.208 158 L C 1.619 178.478 176.870 -0.018 0.000 1.085 158 L CA 1.163 55.994 54.840 -0.016 0.000 0.755 158 L CB -0.435 41.624 42.059 -0.000 0.000 0.904 158 L HN 0.596 nan 8.230 nan 0.000 0.435 159 N N -0.027 118.662 118.700 -0.018 0.000 2.188 159 N HA -0.126 4.614 4.740 0.000 0.000 0.184 159 N C 1.896 177.390 175.510 -0.026 0.000 1.018 159 N CA 1.104 54.145 53.050 -0.015 0.000 0.858 159 N CB -0.408 38.072 38.487 -0.012 0.000 0.989 159 N HN 0.134 nan 8.380 nan 0.000 0.426 160 V N 1.248 121.139 119.914 -0.039 0.000 2.379 160 V HA -0.119 4.001 4.120 0.000 0.000 0.245 160 V C 2.313 178.354 176.094 -0.088 0.000 1.044 160 V CA 0.838 63.106 62.300 -0.053 0.000 1.036 160 V CB -0.495 31.296 31.823 -0.053 0.000 0.664 160 V HN 0.168 nan 8.190 nan 0.000 0.453 161 L N -0.103 121.049 121.223 -0.119 0.000 2.083 161 L HA -0.110 4.230 4.340 0.000 0.000 0.209 161 L C 2.171 178.928 176.870 -0.189 0.000 1.083 161 L CA 1.751 56.447 54.840 -0.241 0.000 0.752 161 L CB -0.755 41.152 42.059 -0.254 0.000 0.899 161 L HN 0.279 nan 8.230 nan 0.000 0.433 162 L N -0.138 121.064 121.223 -0.035 0.000 2.012 162 L HA -0.220 4.120 4.340 0.000 0.000 0.210 162 L C 2.690 179.579 176.870 0.031 0.000 1.073 162 L CA 1.824 56.693 54.840 0.048 0.000 0.748 162 L CB -0.703 41.374 42.059 0.030 0.000 0.891 162 L HN 0.277 nan 8.230 nan 0.000 0.431 163 R N -0.616 119.881 120.500 -0.006 0.000 2.081 163 R HA -0.202 4.138 4.340 0.000 0.000 0.235 163 R C 2.226 178.527 176.300 0.002 0.000 1.131 163 R CA 1.570 57.670 56.100 -0.001 0.000 0.960 163 R CB -0.441 29.852 30.300 -0.012 0.000 0.856 163 R HN 0.597 nan 8.270 nan 0.000 0.436 164 E N 0.326 120.499 120.200 -0.046 0.000 2.031 164 E HA -0.202 4.149 4.350 0.000 0.000 0.193 164 E C 1.612 178.234 176.600 0.037 0.000 0.994 164 E CA 1.206 57.568 56.400 -0.062 0.000 0.800 164 E CB -0.052 29.536 29.700 -0.187 0.000 0.752 164 E HN 0.137 nan 8.360 nan 0.000 0.447 165 F N 1.025 120.961 119.950 -0.023 0.000 2.134 165 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 165 F C 2.638 178.407 175.800 -0.051 0.000 1.097 165 F CA 1.338 59.313 58.000 -0.041 0.000 1.264 165 F CB -0.783 38.116 39.000 -0.167 0.000 1.001 165 F HN 0.037 nan 8.300 nan 0.000 0.479 166 R N 0.708 121.282 120.500 0.124 0.000 2.105 166 R HA -0.083 4.257 4.340 0.000 0.000 0.239 166 R C 1.962 178.344 176.300 0.136 0.000 1.135 166 R CA 1.508 57.655 56.100 0.077 0.000 0.967 166 R CB -0.815 29.508 30.300 0.039 0.000 0.861 166 R HN 0.166 nan 8.270 nan 0.000 0.442 167 A N -1.044 121.847 122.820 0.117 0.000 2.178 167 A HA 0.170 4.490 4.320 0.000 0.000 0.211 167 A C 0.949 178.601 177.584 0.113 0.000 1.157 167 A CA 0.460 52.553 52.037 0.094 0.000 0.780 167 A CB -0.144 18.889 19.000 0.056 0.000 0.828 167 A HN 0.302 nan 8.150 nan 0.000 0.476 168 S N -1.353 114.454 115.700 0.178 0.000 2.651 168 S HA 0.448 4.918 4.470 0.000 0.000 0.291 168 S C 0.927 175.604 174.600 0.129 0.000 1.141 168 S CA -0.664 57.633 58.200 0.161 0.000 1.027 168 S CB 0.909 64.241 63.200 0.221 0.000 1.043 168 S HN 0.427 nan 8.310 nan 0.000 0.530 169 R N 1.267 121.795 120.500 0.047 0.000 2.276 169 R HA 0.182 4.522 4.340 0.000 0.000 0.203 169 R C -0.147 176.092 176.300 -0.100 0.000 1.017 169 R CA 0.461 56.530 56.100 -0.051 0.000 1.010 169 R CB -0.051 30.229 30.300 -0.033 0.000 0.900 169 R HN 0.463 nan 8.270 nan 0.000 0.469 170 N N 0.767 119.488 118.700 0.035 0.000 2.444 170 N HA 0.087 4.827 4.740 0.000 0.000 0.262 170 N C -0.493 175.169 175.510 0.254 0.000 0.974 170 N CA -0.131 52.962 53.050 0.071 0.000 0.933 170 N CB 1.245 39.795 38.487 0.106 0.000 1.137 170 N HN 0.288 nan 8.380 nan 0.000 0.498 171 H N 0.902 119.904 119.070 -0.112 0.000 2.520 171 H HA 0.262 4.818 4.556 0.000 0.000 0.284 171 H C -0.220 174.713 175.328 -0.658 0.000 1.037 171 H CA -0.101 55.653 56.048 -0.490 0.000 1.168 171 H CB 1.046 30.562 29.762 -0.410 0.000 1.497 171 H HN 0.298 nan 8.280 nan 0.000 0.547 172 L N 1.222 122.379 121.223 -0.109 0.000 2.410 172 L HA 0.714 5.054 4.340 0.000 0.000 0.270 172 L C -1.335 175.610 176.870 0.126 0.000 0.983 172 L CA -0.689 54.118 54.840 -0.054 0.000 0.822 172 L CB 1.493 43.492 42.059 -0.101 0.000 1.285 172 L HN -0.007 nan 8.230 nan 0.000 0.409 173 A N 5.203 128.136 122.820 0.190 0.000 2.401 173 A HA 0.766 5.086 4.320 0.000 0.000 0.310 173 A C -1.117 176.458 177.584 -0.016 0.000 1.075 173 A CA -0.662 51.428 52.037 0.087 0.000 0.746 173 A CB 1.370 20.446 19.000 0.127 0.000 1.277 173 A HN 0.500 nan 8.150 nan 0.000 0.425 174 I N 1.928 122.414 120.570 -0.140 0.000 2.396 174 I HA 0.304 4.474 4.170 0.000 0.000 0.292 174 I C -0.029 176.104 176.117 0.027 0.000 0.999 174 I CA -0.355 60.888 61.300 -0.095 0.000 1.310 174 I CB 1.092 38.946 38.000 -0.242 0.000 1.404 174 I HN 0.284 nan 8.210 nan 0.000 0.496 175 V N 7.135 127.090 119.914 0.067 0.000 2.439 175 V HA 0.468 4.588 4.120 0.000 0.000 0.282 175 V C 0.235 176.396 176.094 0.111 0.000 1.039 175 V CA -0.645 61.701 62.300 0.077 0.000 0.913 175 V CB 1.732 33.581 31.823 0.044 0.000 0.983 175 V HN 0.605 nan 8.190 nan 0.000 0.460 176 I N 1.062 121.697 120.570 0.110 0.000 2.569 176 I HA 0.754 4.924 4.170 0.000 0.000 0.296 176 I C -0.223 175.915 176.117 0.034 0.000 1.028 176 I CA -0.884 60.468 61.300 0.086 0.000 1.082 176 I CB 2.065 40.125 38.000 0.100 0.000 1.264 176 I HN 0.664 nan 8.210 nan 0.000 0.429 177 D N 3.343 123.751 120.400 0.013 0.000 2.414 177 D HA 0.231 4.871 4.640 0.000 0.000 0.251 177 D C 1.258 177.526 176.300 -0.054 0.000 1.252 177 D CA 0.306 54.288 54.000 -0.029 0.000 0.999 177 D CB 0.504 41.278 40.800 -0.043 0.000 1.093 177 D HN 0.736 nan 8.370 nan 0.000 0.515 178 E N -1.296 118.820 120.200 -0.140 0.000 2.267 178 E HA -0.208 4.142 4.350 0.000 0.000 0.197 178 E C 1.481 178.010 176.600 -0.118 0.000 0.998 178 E CA 1.749 58.044 56.400 -0.176 0.000 0.830 178 E CB -1.204 28.318 29.700 -0.297 0.000 0.751 178 E HN 0.743 nan 8.360 nan 0.000 0.491 179 H N -2.400 116.665 119.070 -0.008 0.000 2.594 179 H HA 0.436 4.992 4.556 0.000 0.000 0.279 179 H C 1.600 176.915 175.328 -0.021 0.000 1.042 179 H CA -0.093 55.947 56.048 -0.014 0.000 1.177 179 H CB 1.235 30.990 29.762 -0.012 0.000 1.524 179 H HN 0.537 nan 8.280 nan 0.000 0.537 180 G N 0.664 109.509 108.800 0.075 0.000 2.175 180 G HA2 -0.246 3.714 3.960 0.000 0.000 0.244 180 G HA3 -0.246 3.714 3.960 0.000 0.000 0.244 180 G C 0.741 175.646 174.900 0.009 0.000 0.982 180 G CA -0.145 44.966 45.100 0.019 0.000 0.641 180 G HN 0.626 nan 8.290 nan 0.000 0.527 181 G N 0.187 109.009 108.800 0.037 0.000 2.483 181 G HA2 0.495 4.456 3.960 0.000 0.000 0.248 181 G HA3 0.495 4.456 3.960 0.000 0.000 0.248 181 G C 0.477 175.399 174.900 0.037 0.000 1.248 181 G CA -0.433 44.685 45.100 0.029 0.000 0.838 181 G HN 0.417 nan 8.290 nan 0.000 0.566 182 I N 1.882 122.480 120.570 0.046 0.000 2.664 182 I HA -0.002 4.168 4.170 0.000 0.000 0.284 182 I C 1.149 177.297 176.117 0.052 0.000 1.154 182 I CA 0.357 61.703 61.300 0.078 0.000 1.402 182 I CB 0.534 38.586 38.000 0.087 0.000 1.395 182 I HN 0.381 nan 8.210 nan 0.000 0.545 183 S N 3.709 119.441 115.700 0.053 0.000 2.514 183 S HA 0.453 4.923 4.470 0.000 0.000 0.223 183 S C 0.818 175.435 174.600 0.027 0.000 1.046 183 S CA 0.383 58.602 58.200 0.032 0.000 0.914 183 S CB 1.043 64.258 63.200 0.024 0.000 0.807 183 S HN 0.944 nan 8.310 nan 0.000 0.497 184 G N 0.905 109.726 108.800 0.036 0.000 2.323 184 G HA2 0.433 4.393 3.960 0.000 0.000 0.291 184 G HA3 0.433 4.393 3.960 0.000 0.000 0.291 184 G C -2.408 172.504 174.900 0.019 0.000 1.278 184 G CA -0.508 44.605 45.100 0.021 0.000 0.860 184 G HN 0.459 nan 8.290 nan 0.000 0.504 185 L N -2.199 119.023 121.223 -0.000 0.000 2.359 185 L HA 1.008 5.348 4.340 0.000 0.000 0.256 185 L C -0.849 176.019 176.870 -0.003 0.000 1.026 185 L CA -1.422 53.411 54.840 -0.011 0.000 0.828 185 L CB 1.755 43.785 42.059 -0.048 0.000 1.406 185 L HN 1.269 nan 8.230 nan 0.000 0.413 186 V N 0.236 120.165 119.914 0.025 0.000 3.012 186 V HA 0.862 4.982 4.120 0.000 0.000 0.307 186 V C -0.469 175.668 176.094 0.072 0.000 1.166 186 V CA 0.707 63.044 62.300 0.061 0.000 0.974 186 V CB 2.602 34.492 31.823 0.111 0.000 1.040 186 V HN 1.388 nan 8.190 nan 0.000 0.428 190 D N 1.258 121.629 120.400 -0.049 0.000 2.123 190 D HA -0.122 4.518 4.640 0.000 0.000 0.196 190 D C 1.969 178.275 176.300 0.009 0.000 0.992 190 D CA 1.701 55.693 54.000 -0.013 0.000 0.833 190 D CB 0.014 40.812 40.800 -0.003 0.000 0.954 190 D HN 0.117 nan 8.370 nan 0.000 0.455 191 V N 1.254 121.188 119.914 0.034 0.000 2.295 191 V HA -0.215 3.905 4.120 0.000 0.000 0.246 191 V C 2.726 178.833 176.094 0.022 0.000 1.049 191 V CA 1.153 63.486 62.300 0.055 0.000 1.024 191 V CB -0.514 31.388 31.823 0.131 0.000 0.648 191 V HN 0.164 nan 8.190 nan 0.000 0.447 192 L N -0.405 120.820 121.223 0.003 0.000 2.046 192 L HA -0.192 4.148 4.340 0.000 0.000 0.208 192 L C 2.657 179.523 176.870 -0.007 0.000 1.077 192 L CA 1.708 56.543 54.840 -0.008 0.000 0.747 192 L CB -0.601 41.443 42.059 -0.026 0.000 0.896 192 L HN 0.389 nan 8.230 nan 0.000 0.432 193 E N -0.487 119.708 120.200 -0.009 0.000 2.077 193 E HA -0.304 4.046 4.350 0.000 0.000 0.193 193 E C 2.128 178.727 176.600 -0.002 0.000 0.989 193 E CA 1.394 57.790 56.400 -0.006 0.000 0.800 193 E CB -0.040 29.656 29.700 -0.008 0.000 0.746 193 E HN 0.351 nan 8.360 nan 0.000 0.452 194 Q N 1.113 120.914 119.800 0.002 0.000 2.046 194 Q HA -0.116 4.224 4.340 0.000 0.000 0.200 194 Q C 1.955 177.956 176.000 0.002 0.000 0.975 194 Q CA 1.284 57.089 55.803 0.003 0.000 0.836 194 Q CB -0.195 28.547 28.738 0.006 0.000 0.896 194 Q HN 0.285 nan 8.270 nan 0.000 0.428 195 I N -0.543 120.028 120.570 0.003 0.000 2.163 195 I HA -0.288 3.882 4.170 0.000 0.000 0.243 195 I C 2.082 178.199 176.117 -0.000 0.000 1.085 195 I CA 1.142 62.443 61.300 0.002 0.000 1.347 195 I CB -0.393 37.609 38.000 0.003 0.000 1.044 195 I HN 0.086 nan 8.210 nan 0.000 0.408 196 V N 1.038 120.951 119.914 -0.001 0.000 2.358 196 V HA -0.203 3.917 4.120 0.000 0.000 0.246 196 V C 2.605 178.697 176.094 -0.002 0.000 1.047 196 V CA 2.116 64.415 62.300 -0.002 0.000 1.035 196 V CB -1.374 30.446 31.823 -0.004 0.000 0.658 196 V HN 0.592 nan 8.190 nan 0.000 0.452 197 G N -0.406 108.393 108.800 -0.002 0.000 2.485 197 G HA2 -0.248 3.712 3.960 0.000 0.000 0.221 197 G HA3 -0.248 3.712 3.960 0.000 0.000 0.221 197 G C 1.064 175.964 174.900 -0.001 0.000 1.115 197 G CA 1.064 46.163 45.100 -0.001 0.000 0.751 197 G HN 0.519 nan 8.290 nan 0.000 0.567 198 D N -0.203 120.196 120.400 -0.001 0.000 2.328 198 D HA 0.169 4.809 4.640 0.000 0.000 0.221 198 D C 1.224 177.523 176.300 -0.001 0.000 1.072 198 D CA -0.067 53.932 54.000 -0.001 0.000 0.850 198 D CB 0.333 41.132 40.800 -0.001 0.000 0.922 198 D HN 0.589 nan 8.370 nan 0.000 0.516 199 I N 0.000 120.569 120.570 -0.001 0.000 2.984 199 I HA 0.000 4.170 4.170 0.000 0.000 0.288 199 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 199 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 199 I HN 0.000 nan 8.210 nan 0.000 0.494