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 2ego_1_B DATA FIRST_RESID 95 DATA SEQUENCE SQQRKVLTLE KGDNQTFGFE IQTYGLHHXX XXXVEMVTFV ARVHESSPAQ DATA SEQUENCE LAGLTPGDTI ASVNGLNVEG IRHREIVDII KASGNVLRLE TLYGT 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 95 S HA 0.000 nan 4.470 nan 0.000 0.327 95 S C 0.000 174.631 174.600 0.052 0.000 1.055 95 S CA 0.000 58.229 58.200 0.048 0.000 1.107 95 S CB 0.000 63.230 63.200 0.050 0.000 0.593 96 Q N 3.464 123.305 119.800 0.068 0.000 2.381 96 Q HA 0.486 4.826 4.340 -0.001 0.000 0.263 96 Q C 0.335 176.354 176.000 0.032 0.000 1.030 96 Q CA -0.391 55.431 55.803 0.031 0.000 0.772 96 Q CB 1.322 30.061 28.738 0.001 0.000 1.232 96 Q HN 0.765 nan 8.270 nan 0.000 0.476 97 Q N 1.842 121.630 119.800 -0.021 0.000 2.280 97 Q HA 0.264 4.603 4.340 -0.001 0.000 0.201 97 Q C -0.056 175.662 176.000 -0.470 0.000 0.890 97 Q CA -0.219 55.469 55.803 -0.191 0.000 0.947 97 Q CB 0.414 29.220 28.738 0.113 0.000 1.081 97 Q HN 0.183 nan 8.270 nan 0.000 0.502 98 R N 2.006 122.329 120.500 -0.294 0.000 2.229 98 R HA 0.335 4.675 4.340 -0.001 0.000 0.328 98 R C -1.372 174.772 176.300 -0.259 0.000 1.009 98 R CA -0.347 55.604 56.100 -0.249 0.000 0.864 98 R CB 0.858 31.072 30.300 -0.143 0.000 1.085 98 R HN 0.114 nan 8.270 nan 0.000 0.453 99 K N 3.262 123.499 120.400 -0.272 0.000 2.324 99 K HA 0.495 4.815 4.320 -0.001 0.000 0.253 99 K C -1.399 175.109 176.600 -0.153 0.000 0.932 99 K CA -0.867 55.294 56.287 -0.210 0.000 0.799 99 K CB 1.666 34.023 32.500 -0.238 0.000 1.154 99 K HN 0.377 nan 8.250 nan 0.000 0.425 100 V N 5.504 125.348 119.914 -0.117 0.000 2.435 100 V HA 0.466 4.585 4.120 -0.001 0.000 0.290 100 V C -0.800 175.235 176.094 -0.097 0.000 1.030 100 V CA -0.791 61.447 62.300 -0.103 0.000 0.881 100 V CB 1.146 32.920 31.823 -0.081 0.000 0.983 100 V HN 0.628 nan 8.190 nan 0.000 0.445 101 L N 3.566 124.722 121.223 -0.112 0.000 2.327 101 L HA 0.818 5.158 4.340 -0.001 0.000 0.258 101 L C -0.061 176.741 176.870 -0.114 0.000 1.024 101 L CA -0.333 54.440 54.840 -0.111 0.000 0.825 101 L CB 2.389 44.364 42.059 -0.142 0.000 1.386 101 L HN 0.542 nan 8.230 nan 0.000 0.417 102 T N 1.678 116.175 114.554 -0.095 0.000 2.881 102 T HA 0.712 5.062 4.350 -0.001 0.000 0.291 102 T C -0.943 173.713 174.700 -0.072 0.000 0.990 102 T CA -0.329 61.721 62.100 -0.083 0.000 0.976 102 T CB 1.185 70.028 68.868 -0.042 0.000 0.970 102 T HN 0.144 nan 8.240 nan 0.000 0.438 103 L N 3.082 124.239 121.223 -0.111 0.000 2.317 103 L HA 0.594 4.933 4.340 -0.001 0.000 0.281 103 L C 0.225 177.206 176.870 0.185 0.000 1.024 103 L CA -0.276 54.547 54.840 -0.029 0.000 0.810 103 L CB 1.447 43.354 42.059 -0.252 0.000 1.240 103 L HN 0.614 nan 8.230 nan 0.000 0.427 104 E N 2.831 123.197 120.200 0.277 0.000 2.272 104 E HA 0.623 4.973 4.350 -0.001 0.000 0.269 104 E C -1.151 175.586 176.600 0.228 0.000 0.877 104 E CA -0.883 55.681 56.400 0.273 0.000 0.755 104 E CB 2.500 32.280 29.700 0.132 0.000 1.192 104 E HN 0.527 nan 8.360 nan 0.000 0.422 105 K N -0.041 120.428 120.400 0.116 0.000 2.430 105 K HA 0.745 5.064 4.320 -0.001 0.000 0.268 105 K C -0.194 176.363 176.600 -0.071 0.000 1.043 105 K CA -1.201 55.056 56.287 -0.051 0.000 0.899 105 K CB 1.391 33.694 32.500 -0.329 0.000 1.472 105 K HN 0.428 nan 8.250 nan 0.000 0.451 106 G N -0.069 108.679 108.800 -0.086 0.000 2.502 106 G HA2 0.154 4.114 3.960 -0.001 0.000 0.305 106 G HA3 0.154 4.114 3.960 -0.001 0.000 0.305 106 G C -0.295 174.550 174.900 -0.093 0.000 1.190 106 G CA -0.432 44.629 45.100 -0.065 0.000 0.933 106 G HN 0.690 nan 8.290 nan 0.000 0.503 107 D N -0.016 120.346 120.400 -0.063 0.000 2.127 107 D HA -0.134 4.506 4.640 -0.001 0.000 0.190 107 D C 1.406 177.660 176.300 -0.076 0.000 1.000 107 D CA 1.319 55.282 54.000 -0.062 0.000 0.839 107 D CB 0.164 40.940 40.800 -0.039 0.000 0.955 107 D HN 0.322 nan 8.370 nan 0.000 0.446 108 N N 0.658 119.319 118.700 -0.065 0.000 2.376 108 N HA 0.040 4.779 4.740 -0.001 0.000 0.249 108 N C -0.302 175.163 175.510 -0.075 0.000 1.140 108 N CA 0.008 53.020 53.050 -0.063 0.000 0.870 108 N CB 0.865 39.325 38.487 -0.044 0.000 1.124 108 N HN 0.375 nan 8.380 nan 0.000 0.505 109 Q N 0.493 120.228 119.800 -0.108 0.000 2.351 109 Q HA 0.401 4.741 4.340 -0.001 0.000 0.273 109 Q C -0.611 175.277 176.000 -0.186 0.000 1.077 109 Q CA -0.616 55.117 55.803 -0.117 0.000 0.843 109 Q CB 1.651 30.325 28.738 -0.107 0.000 1.367 109 Q HN 0.215 nan 8.270 nan 0.000 0.449 110 T N -1.263 113.204 114.554 -0.144 0.000 2.952 110 T HA 0.394 4.743 4.350 -0.001 0.000 0.286 110 T C 0.410 175.043 174.700 -0.112 0.000 1.024 110 T CA -0.585 61.420 62.100 -0.160 0.000 1.029 110 T CB 0.438 69.281 68.868 -0.043 0.000 1.094 110 T HN 0.496 nan 8.240 nan 0.000 0.515 111 F N 0.948 120.963 119.950 0.108 0.000 2.365 111 F HA 0.272 4.799 4.527 -0.001 0.000 0.300 111 F C 2.223 178.195 175.800 0.287 0.000 1.090 111 F CA 0.895 59.028 58.000 0.223 0.000 1.408 111 F CB -0.715 38.527 39.000 0.403 0.000 1.060 111 F HN 1.056 nan 8.300 nan 0.000 0.534 112 G N 0.365 109.405 108.800 0.400 0.000 2.165 112 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.226 112 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.226 112 G C -0.191 174.914 174.900 0.340 0.000 1.035 112 G CA 0.020 45.381 45.100 0.435 0.000 0.744 112 G HN 0.454 nan 8.290 nan 0.000 0.501 113 F N -1.606 118.386 119.950 0.071 0.000 2.645 113 F HA 0.886 5.412 4.527 -0.001 0.000 0.310 113 F C -0.570 175.220 175.800 -0.017 0.000 1.102 113 F CA -2.003 55.963 58.000 -0.057 0.000 0.952 113 F CB 1.173 40.163 39.000 -0.017 0.000 1.326 113 F HN 0.060 nan 8.300 nan 0.000 0.456 114 E N 2.675 122.891 120.200 0.027 0.000 2.238 114 E HA 0.687 5.036 4.350 -0.001 0.000 0.267 114 E C -1.099 175.577 176.600 0.127 0.000 0.887 114 E CA -1.053 55.335 56.400 -0.020 0.000 0.769 114 E CB 3.182 32.884 29.700 0.004 0.000 1.187 114 E HN 0.731 nan 8.360 nan 0.000 0.416 115 I N -1.430 119.210 120.570 0.116 0.000 2.740 115 I HA 0.518 4.687 4.170 -0.001 0.000 0.303 115 I C -0.830 175.402 176.117 0.192 0.000 1.044 115 I CA -0.988 60.424 61.300 0.187 0.000 1.064 115 I CB 1.834 39.961 38.000 0.212 0.000 1.249 115 I HN 0.187 nan 8.210 nan 0.000 0.433 116 Q N 3.027 122.848 119.800 0.035 0.000 2.305 116 Q HA 0.448 4.788 4.340 -0.001 0.000 0.271 116 Q C -1.279 174.454 176.000 -0.446 0.000 1.046 116 Q CA -0.600 55.037 55.803 -0.277 0.000 0.798 116 Q CB 2.721 31.227 28.738 -0.388 0.000 1.286 116 Q HN 0.762 nan 8.270 nan 0.000 0.435 117 T N 2.890 117.180 114.554 -0.440 0.000 2.771 117 T HA 0.603 4.953 4.350 -0.001 0.000 0.281 117 T C -0.666 173.963 174.700 -0.118 0.000 0.982 117 T CA -0.226 61.759 62.100 -0.193 0.000 0.978 117 T CB 0.288 69.179 68.868 0.037 0.000 0.930 117 T HN 0.268 nan 8.240 nan 0.000 0.447 118 Y N 0.241 120.633 120.300 0.154 0.000 2.485 118 Y HA 0.588 5.137 4.550 -0.000 0.000 0.345 118 Y C 0.876 176.832 175.900 0.094 0.000 0.998 118 Y CA -1.559 56.611 58.100 0.117 0.000 1.059 118 Y CB 1.911 40.463 38.460 0.154 0.000 1.234 118 Y HN 0.755 nan 8.280 nan 0.000 0.461 119 G N 3.895 112.820 108.800 0.209 0.000 2.475 119 G HA2 0.514 4.474 3.960 -0.001 0.000 0.322 119 G HA3 0.514 4.474 3.960 -0.001 0.000 0.322 119 G C -0.843 174.062 174.900 0.007 0.000 1.044 119 G CA -0.498 44.636 45.100 0.058 0.000 1.047 119 G HN 0.466 nan 8.290 nan 0.000 0.436 120 L N 2.983 124.244 121.223 0.064 0.000 2.326 120 L HA 0.318 4.657 4.340 -0.001 0.000 0.278 120 L C 0.223 177.087 176.870 -0.009 0.000 1.092 120 L CA -0.910 53.982 54.840 0.088 0.000 0.810 120 L CB 0.996 43.158 42.059 0.173 0.000 1.153 120 L HN 0.447 nan 8.230 nan 0.000 0.439 121 H N 2.555 121.669 119.070 0.074 0.000 2.668 121 H HA 0.168 4.723 4.556 -0.001 0.000 0.303 121 H C -0.154 175.228 175.328 0.090 0.000 1.074 121 H CA -0.294 55.801 56.048 0.079 0.000 1.406 121 H CB 0.964 30.754 29.762 0.047 0.000 1.442 121 H HN 0.512 nan 8.280 nan 0.000 0.482 129 E N 4.165 124.368 120.200 0.005 0.000 2.165 129 E HA 0.590 4.940 4.350 -0.001 0.000 0.266 129 E C -0.920 175.708 176.600 0.046 0.000 0.889 129 E CA -0.927 55.496 56.400 0.039 0.000 0.756 129 E CB 1.245 30.999 29.700 0.089 0.000 1.131 129 E HN 0.571 nan 8.360 nan 0.000 0.411 130 M N 3.529 123.148 119.600 0.032 0.000 2.162 130 M HA 0.266 4.745 4.480 -0.001 0.000 0.356 130 M C -0.763 175.552 176.300 0.025 0.000 1.303 130 M CA -0.501 54.825 55.300 0.044 0.000 1.116 130 M CB 0.610 33.227 32.600 0.028 0.000 1.632 130 M HN 0.229 nan 8.290 nan 0.000 0.469 131 V N 2.960 122.901 119.914 0.046 0.000 2.686 131 V HA 0.463 4.583 4.120 -0.001 0.000 0.306 131 V C -0.113 175.882 176.094 -0.164 0.000 1.065 131 V CA -0.788 61.449 62.300 -0.105 0.000 0.894 131 V CB 2.371 34.108 31.823 -0.144 0.000 1.004 131 V HN 0.845 nan 8.190 nan 0.000 0.424 132 T N 5.363 119.755 114.554 -0.270 0.000 2.749 132 T HA 0.679 5.029 4.350 -0.001 0.000 0.287 132 T C -0.678 173.820 174.700 -0.336 0.000 0.970 132 T CA 0.045 62.039 62.100 -0.177 0.000 0.980 132 T CB 0.307 69.140 68.868 -0.058 0.000 0.924 132 T HN 0.302 nan 8.240 nan 0.000 0.456 133 F N 1.249 121.124 119.950 -0.125 0.000 2.507 133 F HA 0.503 5.029 4.527 -0.000 0.000 0.327 133 F C 0.240 176.028 175.800 -0.020 0.000 1.068 133 F CA -1.254 56.706 58.000 -0.066 0.000 0.965 133 F CB 1.272 40.233 39.000 -0.065 0.000 1.192 133 F HN 0.158 nan 8.300 nan 0.000 0.476 134 V N 3.054 123.096 119.914 0.213 0.000 2.405 134 V HA 0.233 4.352 4.120 -0.001 0.000 0.264 134 V C 0.692 176.888 176.094 0.170 0.000 1.048 134 V CA 0.229 62.630 62.300 0.169 0.000 0.966 134 V CB 0.436 32.314 31.823 0.090 0.000 1.015 134 V HN 1.009 nan 8.190 nan 0.000 0.477 135 A N 5.685 128.592 122.820 0.145 0.000 2.044 135 A HA 0.290 4.609 4.320 -0.001 0.000 0.213 135 A C 1.127 178.753 177.584 0.070 0.000 1.169 135 A CA 0.454 52.555 52.037 0.106 0.000 0.724 135 A CB 0.234 19.290 19.000 0.094 0.000 0.840 135 A HN 0.667 nan 8.150 nan 0.000 0.463 136 R N -1.498 119.034 120.500 0.053 0.000 2.594 136 R HA 0.530 4.870 4.340 -0.001 0.000 0.265 136 R C -2.412 173.850 176.300 -0.063 0.000 1.070 136 R CA -0.315 55.773 56.100 -0.021 0.000 0.909 136 R CB 2.166 32.425 30.300 -0.069 0.000 1.243 136 R HN 0.007 nan 8.270 nan 0.000 0.455 137 V N 4.456 124.320 119.914 -0.082 0.000 2.482 137 V HA 0.337 4.457 4.120 -0.001 0.000 0.295 137 V C -0.517 175.543 176.094 -0.056 0.000 1.026 137 V CA -0.945 61.324 62.300 -0.051 0.000 0.856 137 V CB 1.492 33.328 31.823 0.023 0.000 1.001 137 V HN 0.733 nan 8.190 nan 0.000 0.424 138 H N 2.342 121.484 119.070 0.120 0.000 2.848 138 H HA 0.200 4.755 4.556 -0.001 0.000 0.341 138 H C 0.297 175.669 175.328 0.073 0.000 1.060 138 H CA -0.189 55.911 56.048 0.087 0.000 1.444 138 H CB 1.016 30.828 29.762 0.083 0.000 1.446 138 H HN 0.706 nan 8.280 nan 0.000 0.583 139 E N 1.107 121.423 120.200 0.193 0.000 2.415 139 E HA -0.011 4.338 4.350 -0.001 0.000 0.263 139 E C 0.121 176.784 176.600 0.106 0.000 0.995 139 E CA 0.426 56.896 56.400 0.116 0.000 0.915 139 E CB 0.252 30.005 29.700 0.088 0.000 0.951 139 E HN 0.669 nan 8.360 nan 0.000 0.449 140 S N 1.126 116.876 115.700 0.084 0.000 3.228 140 S HA -0.221 4.249 4.470 -0.001 0.000 0.282 140 S C 0.203 174.854 174.600 0.086 0.000 1.286 140 S CA 0.935 59.177 58.200 0.070 0.000 1.066 140 S CB -2.512 60.719 63.200 0.052 0.000 1.277 140 S HN 0.810 nan 8.310 nan 0.000 0.661 141 S N 0.792 116.565 115.700 0.122 0.000 2.669 141 S HA 0.602 5.071 4.470 -0.001 0.000 0.270 141 S C -1.608 173.076 174.600 0.141 0.000 1.225 141 S CA -1.327 56.963 58.200 0.151 0.000 0.991 141 S CB 1.147 64.485 63.200 0.230 0.000 0.987 141 S HN -0.022 nan 8.310 nan 0.000 0.552 142 P HA 0.015 nan 4.420 nan 0.000 0.218 142 P C 1.503 178.902 177.300 0.165 0.000 1.149 142 P CA 1.720 64.932 63.100 0.185 0.000 0.817 142 P CB -0.208 31.660 31.700 0.281 0.000 0.785 143 A N -0.207 122.728 122.820 0.193 0.000 1.877 143 A HA -0.269 4.051 4.320 -0.001 0.000 0.216 143 A C 2.397 179.993 177.584 0.021 0.000 1.186 143 A CA 1.749 53.826 52.037 0.066 0.000 0.620 143 A CB -1.450 17.619 19.000 0.115 0.000 0.822 143 A HN 0.181 nan 8.150 nan 0.000 0.443 144 Q N -0.981 118.858 119.800 0.065 0.000 2.084 144 Q HA -0.176 4.163 4.340 -0.001 0.000 0.202 144 Q C 1.963 177.983 176.000 0.033 0.000 0.978 144 Q CA 1.672 57.502 55.803 0.045 0.000 0.844 144 Q CB -0.233 28.544 28.738 0.066 0.000 0.898 144 Q HN 0.504 nan 8.270 nan 0.000 0.426 145 L N 0.483 121.733 121.223 0.046 0.000 2.131 145 L HA -0.052 4.288 4.340 -0.001 0.000 0.210 145 L C 2.049 178.930 176.870 0.018 0.000 1.092 145 L CA 2.040 56.901 54.840 0.036 0.000 0.759 145 L CB -0.638 41.451 42.059 0.049 0.000 0.903 145 L HN 0.261 nan 8.230 nan 0.000 0.435 146 A N -1.122 121.701 122.820 0.006 0.000 2.167 146 A HA 0.345 4.665 4.320 -0.001 0.000 0.214 146 A C 1.678 179.238 177.584 -0.039 0.000 1.151 146 A CA 0.699 52.721 52.037 -0.024 0.000 0.735 146 A CB -0.851 18.115 19.000 -0.057 0.000 0.802 146 A HN 0.836 nan 8.150 nan 0.000 0.467 147 G N -1.548 107.237 108.800 -0.026 0.000 2.142 147 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.225 147 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.225 147 G C -0.051 174.823 174.900 -0.043 0.000 1.015 147 G CA 0.142 45.229 45.100 -0.022 0.000 0.716 147 G HN 0.850 nan 8.290 nan 0.000 0.508 148 L N 2.158 123.334 121.223 -0.079 0.000 2.410 148 L HA 0.626 4.965 4.340 -0.001 0.000 0.273 148 L C 0.522 177.358 176.870 -0.056 0.000 1.144 148 L CA 0.372 55.138 54.840 -0.122 0.000 0.863 148 L CB 0.768 42.681 42.059 -0.245 0.000 1.140 148 L HN 0.148 nan 8.230 nan 0.000 0.463 149 T N 7.218 121.756 114.554 -0.027 0.000 2.771 149 T HA 0.427 4.776 4.350 -0.001 0.000 0.281 149 T C -2.468 172.255 174.700 0.039 0.000 0.982 149 T CA -1.141 60.971 62.100 0.020 0.000 0.978 149 T CB 1.216 70.119 68.868 0.058 0.000 0.930 149 T HN 0.438 nan 8.240 nan 0.000 0.447 150 P HA 0.248 nan 4.420 nan 0.000 0.265 150 P C 1.127 178.485 177.300 0.097 0.000 1.193 150 P CA 0.931 64.072 63.100 0.069 0.000 0.765 150 P CB 0.428 32.160 31.700 0.053 0.000 0.823 151 G N 1.797 110.685 108.800 0.148 0.000 2.284 151 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.230 151 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.230 151 G C 0.093 175.171 174.900 0.296 0.000 1.021 151 G CA -0.242 44.979 45.100 0.202 0.000 0.619 151 G HN 0.505 nan 8.290 nan 0.000 0.510 152 D N 1.615 122.127 120.400 0.187 0.000 2.357 152 D HA 0.527 5.167 4.640 -0.001 0.000 0.242 152 D C 1.065 177.399 176.300 0.056 0.000 1.153 152 D CA 1.045 55.122 54.000 0.128 0.000 0.918 152 D CB 1.100 41.937 40.800 0.061 0.000 1.181 152 D HN 0.516 nan 8.370 nan 0.000 0.435 153 T N -1.650 112.850 114.554 -0.091 0.000 2.902 153 T HA 0.502 4.851 4.350 -0.001 0.000 0.283 153 T C 0.323 174.907 174.700 -0.192 0.000 1.009 153 T CA -0.996 60.934 62.100 -0.283 0.000 1.051 153 T CB 0.840 69.431 68.868 -0.463 0.000 0.999 153 T HN 0.099 nan 8.240 nan 0.000 0.474 154 I N 2.595 123.053 120.570 -0.185 0.000 2.396 154 I HA 0.302 4.472 4.170 -0.001 0.000 0.289 154 I C 1.271 177.307 176.117 -0.136 0.000 1.056 154 I CA -0.503 60.715 61.300 -0.136 0.000 1.365 154 I CB 0.439 38.385 38.000 -0.091 0.000 1.407 154 I HN 1.012 nan 8.210 nan 0.000 0.509 155 A N 5.198 127.944 122.820 -0.124 0.000 1.956 155 A HA 0.272 4.591 4.320 -0.001 0.000 0.212 155 A C 0.848 178.379 177.584 -0.088 0.000 1.188 155 A CA 0.513 52.486 52.037 -0.107 0.000 0.675 155 A CB 0.231 19.166 19.000 -0.107 0.000 0.845 155 A HN 0.661 nan 8.150 nan 0.000 0.455 156 S N -1.950 113.696 115.700 -0.090 0.000 2.565 156 S HA 0.554 5.023 4.470 -0.001 0.000 0.269 156 S C -1.349 173.204 174.600 -0.079 0.000 1.153 156 S CA -0.504 57.651 58.200 -0.075 0.000 0.835 156 S CB 2.098 65.257 63.200 -0.069 0.000 1.122 156 S HN 0.297 nan 8.310 nan 0.000 0.462 157 V N 2.704 122.579 119.914 -0.065 0.000 2.482 157 V HA 0.480 4.600 4.120 -0.001 0.000 0.295 157 V C -0.474 175.588 176.094 -0.053 0.000 1.026 157 V CA -0.920 61.341 62.300 -0.064 0.000 0.856 157 V CB 1.262 33.056 31.823 -0.048 0.000 1.001 157 V HN 0.969 nan 8.190 nan 0.000 0.424 158 N N 3.898 122.563 118.700 -0.059 0.000 2.727 158 N HA -0.215 4.524 4.740 -0.001 0.000 0.249 158 N C 1.209 176.697 175.510 -0.037 0.000 1.048 158 N CA 1.778 54.802 53.050 -0.044 0.000 0.714 158 N CB -1.048 37.422 38.487 -0.029 0.000 0.959 158 N HN 1.599 nan 8.380 nan 0.000 0.544 159 G N -2.060 106.714 108.800 -0.044 0.000 2.176 159 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.253 159 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.253 159 G C -0.074 174.804 174.900 -0.036 0.000 0.979 159 G CA 0.406 45.483 45.100 -0.038 0.000 0.641 159 G HN 0.555 nan 8.290 nan 0.000 0.530 160 L N 1.719 122.919 121.223 -0.037 0.000 2.257 160 L HA 0.651 4.990 4.340 -0.001 0.000 0.290 160 L C 0.255 177.101 176.870 -0.041 0.000 1.044 160 L CA -1.370 53.449 54.840 -0.034 0.000 0.810 160 L CB 0.957 42.998 42.059 -0.030 0.000 1.193 160 L HN 0.209 nan 8.230 nan 0.000 0.425 161 N N 3.480 122.157 118.700 -0.038 0.000 2.440 161 N HA -0.049 4.691 4.740 -0.001 0.000 0.265 161 N C 0.920 176.405 175.510 -0.041 0.000 1.239 161 N CA 0.382 53.407 53.050 -0.043 0.000 0.909 161 N CB 1.231 39.696 38.487 -0.037 0.000 1.066 161 N HN 0.561 nan 8.380 nan 0.000 0.474 162 V N 1.558 121.443 119.914 -0.048 0.000 3.573 162 V HA -0.050 4.069 4.120 -0.001 0.000 0.270 162 V C 1.529 177.600 176.094 -0.037 0.000 1.221 162 V CA 1.012 63.286 62.300 -0.044 0.000 1.163 162 V CB -1.307 30.484 31.823 -0.052 0.000 0.847 162 V HN 0.776 nan 8.190 nan 0.000 0.468 163 E N 3.181 123.359 120.200 -0.037 0.000 2.223 163 E HA -0.253 4.096 4.350 -0.001 0.000 0.249 163 E C 1.590 178.177 176.600 -0.021 0.000 1.008 163 E CA 2.236 58.617 56.400 -0.030 0.000 0.975 163 E CB -1.426 28.258 29.700 -0.026 0.000 0.901 163 E HN 0.561 nan 8.360 nan 0.000 0.537 164 G N 1.459 110.249 108.800 -0.016 0.000 4.178 164 G HA2 0.451 4.410 3.960 -0.001 0.000 0.287 164 G HA3 0.451 4.410 3.960 -0.001 0.000 0.287 164 G C -0.072 174.825 174.900 -0.006 0.000 1.293 164 G CA -0.115 44.979 45.100 -0.010 0.000 1.393 164 G HN 0.464 nan 8.290 nan 0.000 0.623 165 I N -3.163 117.404 120.570 -0.006 0.000 2.689 165 I HA 0.789 4.958 4.170 -0.001 0.000 0.299 165 I C -0.490 175.632 176.117 0.009 0.000 1.059 165 I CA -1.674 59.624 61.300 -0.003 0.000 1.055 165 I CB 1.950 39.942 38.000 -0.013 0.000 1.243 165 I HN -0.211 nan 8.210 nan 0.000 0.425 166 R N 2.194 122.704 120.500 0.016 0.000 2.679 166 R HA 0.070 4.410 4.340 -0.001 0.000 0.268 166 R C 0.930 177.258 176.300 0.047 0.000 1.044 166 R CA 0.268 56.392 56.100 0.040 0.000 1.105 166 R CB -0.136 30.186 30.300 0.037 0.000 0.989 166 R HN 0.759 nan 8.270 nan 0.000 0.447 167 H N 1.864 120.931 119.070 -0.005 0.000 2.387 167 H HA -0.099 4.456 4.556 -0.000 0.000 0.299 167 H C 1.306 176.630 175.328 -0.006 0.000 1.099 167 H CA 2.021 58.063 56.048 -0.009 0.000 1.315 167 H CB 0.304 30.063 29.762 -0.006 0.000 1.380 167 H HN 0.407 nan 8.280 nan 0.000 0.513 168 R N 0.136 120.644 120.500 0.013 0.000 2.092 168 R HA -0.101 4.238 4.340 -0.001 0.000 0.231 168 R C 2.277 178.534 176.300 -0.071 0.000 1.119 168 R CA 1.496 57.575 56.100 -0.033 0.000 0.970 168 R CB -0.057 30.258 30.300 0.025 0.000 0.864 168 R HN 0.587 nan 8.270 nan 0.000 0.440 169 E N 0.607 120.778 120.200 -0.048 0.000 2.058 169 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 169 E C 2.037 178.594 176.600 -0.071 0.000 0.997 169 E CA 1.343 57.716 56.400 -0.044 0.000 0.801 169 E CB -0.172 29.511 29.700 -0.027 0.000 0.746 169 E HN 0.343 nan 8.360 nan 0.000 0.450 170 I N 0.768 121.271 120.570 -0.111 0.000 2.163 170 I HA -0.264 3.905 4.170 -0.001 0.000 0.243 170 I C 2.446 178.481 176.117 -0.137 0.000 1.085 170 I CA 0.891 62.115 61.300 -0.125 0.000 1.347 170 I CB -0.427 37.475 38.000 -0.164 0.000 1.044 170 I HN -0.012 nan 8.210 nan 0.000 0.408 171 V N 0.892 120.675 119.914 -0.219 0.000 2.343 171 V HA -0.288 3.832 4.120 -0.001 0.000 0.247 171 V C 2.115 178.161 176.094 -0.080 0.000 1.051 171 V CA 2.044 64.243 62.300 -0.168 0.000 1.036 171 V CB -0.698 31.011 31.823 -0.190 0.000 0.654 171 V HN 0.383 nan 8.190 nan 0.000 0.451 172 D N 0.036 120.397 120.400 -0.065 0.000 2.123 172 D HA -0.133 4.506 4.640 -0.001 0.000 0.196 172 D C 2.039 178.330 176.300 -0.015 0.000 0.992 172 D CA 1.368 55.350 54.000 -0.030 0.000 0.833 172 D CB -0.236 40.549 40.800 -0.025 0.000 0.954 172 D HN 0.404 nan 8.370 nan 0.000 0.455 173 I N 0.520 121.077 120.570 -0.021 0.000 2.226 173 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 173 I C 2.346 178.472 176.117 0.016 0.000 1.100 173 I CA 0.703 61.999 61.300 -0.006 0.000 1.374 173 I CB -0.128 37.861 38.000 -0.018 0.000 1.057 173 I HN -0.020 nan 8.210 nan 0.000 0.413 174 I N 0.675 121.256 120.570 0.018 0.000 2.163 174 I HA -0.314 3.856 4.170 -0.001 0.000 0.243 174 I C 2.479 178.669 176.117 0.123 0.000 1.085 174 I CA 1.544 62.887 61.300 0.071 0.000 1.347 174 I CB -0.446 37.592 38.000 0.063 0.000 1.044 174 I HN 0.185 nan 8.210 nan 0.000 0.408 175 K N 0.915 121.354 120.400 0.065 0.000 2.097 175 K HA -0.100 4.219 4.320 -0.001 0.000 0.206 175 K C 2.105 178.742 176.600 0.061 0.000 1.049 175 K CA 1.476 57.800 56.287 0.061 0.000 0.933 175 K CB -0.239 32.271 32.500 0.017 0.000 0.717 175 K HN 0.317 nan 8.250 nan 0.000 0.442 176 A N 0.856 123.704 122.820 0.047 0.000 2.167 176 A HA -0.056 4.264 4.320 -0.001 0.000 0.214 176 A C 2.068 179.686 177.584 0.057 0.000 1.151 176 A CA 1.067 53.127 52.037 0.039 0.000 0.735 176 A CB -0.243 18.770 19.000 0.022 0.000 0.802 176 A HN 0.191 nan 8.150 nan 0.000 0.467 177 S N -1.428 114.326 115.700 0.091 0.000 2.481 177 S HA 0.295 4.765 4.470 -0.001 0.000 0.231 177 S C 1.443 176.130 174.600 0.145 0.000 0.996 177 S CA 1.508 59.774 58.200 0.111 0.000 0.942 177 S CB -0.570 62.704 63.200 0.124 0.000 0.768 177 S HN 1.666 nan 8.310 nan 0.000 0.520 178 G N 1.462 110.345 108.800 0.138 0.000 2.523 178 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.271 178 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.271 178 G C 0.441 175.413 174.900 0.121 0.000 1.146 178 G CA 0.371 45.529 45.100 0.097 0.000 0.961 178 G HN 0.527 nan 8.290 nan 0.000 0.549 179 N N -0.469 118.293 118.700 0.104 0.000 2.353 179 N HA 0.343 5.083 4.740 -0.001 0.000 0.185 179 N C -0.251 175.431 175.510 0.285 0.000 1.098 179 N CA 0.416 53.518 53.050 0.087 0.000 0.872 179 N CB 0.973 39.473 38.487 0.023 0.000 0.970 179 N HN 0.307 nan 8.380 nan 0.000 0.467 180 V N 1.957 122.054 119.914 0.305 0.000 2.531 180 V HA 0.410 4.529 4.120 -0.001 0.000 0.301 180 V C -1.054 175.135 176.094 0.159 0.000 1.034 180 V CA -0.804 61.639 62.300 0.238 0.000 0.865 180 V CB 2.170 34.060 31.823 0.111 0.000 0.995 180 V HN -0.017 nan 8.190 nan 0.000 0.424 181 L N 5.051 126.255 121.223 -0.032 0.000 2.385 181 L HA 0.793 5.133 4.340 -0.001 0.000 0.273 181 L C -0.579 176.171 176.870 -0.201 0.000 0.990 181 L CA -0.537 54.169 54.840 -0.224 0.000 0.821 181 L CB 1.799 43.440 42.059 -0.697 0.000 1.279 181 L HN 0.683 nan 8.230 nan 0.000 0.412 182 R N 4.852 125.271 120.500 -0.136 0.000 2.294 182 R HA 0.805 5.145 4.340 -0.001 0.000 0.319 182 R C -1.920 174.296 176.300 -0.139 0.000 0.984 182 R CA -0.264 55.764 56.100 -0.120 0.000 0.861 182 R CB 0.541 30.796 30.300 -0.075 0.000 1.104 182 R HN 0.746 nan 8.270 nan 0.000 0.451 183 L N 2.779 123.906 121.223 -0.160 0.000 2.371 183 L HA 0.574 4.914 4.340 -0.001 0.000 0.262 183 L C -0.311 176.472 176.870 -0.145 0.000 1.006 183 L CA -0.888 53.853 54.840 -0.166 0.000 0.818 183 L CB 2.627 44.545 42.059 -0.235 0.000 1.354 183 L HN 0.580 nan 8.230 nan 0.000 0.415 184 E N 1.108 121.227 120.200 -0.134 0.000 2.199 184 E HA 0.496 4.846 4.350 -0.001 0.000 0.265 184 E C -1.105 175.409 176.600 -0.144 0.000 0.882 184 E CA -0.516 55.806 56.400 -0.130 0.000 0.759 184 E CB 2.607 32.242 29.700 -0.109 0.000 1.148 184 E HN 0.663 nan 8.360 nan 0.000 0.412 185 T N 0.045 114.502 114.554 -0.162 0.000 2.916 185 T HA 0.715 5.064 4.350 -0.001 0.000 0.292 185 T C -0.363 174.220 174.700 -0.195 0.000 1.064 185 T CA -0.858 61.143 62.100 -0.165 0.000 1.011 185 T CB 0.993 69.769 68.868 -0.154 0.000 1.152 185 T HN 0.243 nan 8.240 nan 0.000 0.510 186 L N 0.901 122.023 121.223 -0.169 0.000 2.362 186 L HA 0.463 4.802 4.340 -0.001 0.000 0.271 186 L C -0.673 176.150 176.870 -0.079 0.000 1.002 186 L CA -1.445 53.291 54.840 -0.172 0.000 0.818 186 L CB 1.783 43.776 42.059 -0.110 0.000 1.298 186 L HN 0.748 nan 8.230 nan 0.000 0.420 187 Y N 0.927 121.217 120.300 -0.015 0.000 2.721 187 Y HA -0.063 4.486 4.550 -0.001 0.000 0.329 187 Y C 1.333 177.250 175.900 0.030 0.000 1.211 187 Y CA 0.025 58.128 58.100 0.005 0.000 1.512 187 Y CB 0.824 39.287 38.460 0.006 0.000 1.249 187 Y HN 0.826 nan 8.280 nan 0.000 0.549 188 G N 2.410 111.353 108.800 0.239 0.000 2.651 188 G HA2 0.012 3.971 3.960 -0.001 0.000 0.207 188 G HA3 0.012 3.971 3.960 -0.001 0.000 0.207 188 G C 0.403 175.407 174.900 0.173 0.000 1.131 188 G CA 0.198 45.431 45.100 0.222 0.000 0.816 188 G HN 0.511 nan 8.290 nan 0.000 0.534 189 T N 0.000 114.631 114.554 0.128 0.000 3.816 189 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 189 T CA 0.000 62.135 62.100 0.058 0.000 1.349 189 T CB 0.000 68.892 68.868 0.040 0.000 0.612 189 T HN 0.000 nan 8.240 nan 0.000 0.658