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 1dw6_1_D DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLM TQIGATLNF 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 101 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P C 0.000 177.314 177.300 0.023 0.000 1.155 101 P CA 0.000 63.122 63.100 0.037 0.000 0.800 101 P CB 0.000 31.728 31.700 0.046 0.000 0.726 102 Q N 1.128 120.944 119.800 0.028 0.000 2.296 102 Q HA 0.569 4.909 4.340 0.001 0.000 0.257 102 Q C -0.821 175.200 176.000 0.036 0.000 0.942 102 Q CA -0.518 55.302 55.803 0.028 0.000 0.939 102 Q CB 0.554 29.312 28.738 0.033 0.000 1.198 102 Q HN 0.361 nan 8.270 nan 0.000 0.429 103 I N 4.248 124.836 120.570 0.030 0.000 2.339 103 I HA 0.250 4.420 4.170 0.001 0.000 0.290 103 I C 0.537 176.674 176.117 0.034 0.000 0.994 103 I CA -0.733 60.588 61.300 0.034 0.000 1.191 103 I CB 1.599 39.611 38.000 0.020 0.000 1.343 103 I HN 0.666 nan 8.210 nan 0.000 0.458 104 T N 3.653 118.246 114.554 0.064 0.000 2.816 104 T HA 0.492 4.842 4.350 0.001 0.000 0.282 104 T C 0.391 175.081 174.700 -0.017 0.000 0.993 104 T CA -0.637 61.495 62.100 0.054 0.000 0.994 104 T CB 1.314 70.314 68.868 0.220 0.000 1.025 104 T HN 0.482 nan 8.240 nan 0.000 0.529 105 L N 0.062 121.168 121.223 -0.196 0.000 3.017 105 L HA 0.338 4.678 4.340 0.001 0.000 0.255 105 L C 0.821 177.531 176.870 -0.267 0.000 1.247 105 L CA -0.586 54.123 54.840 -0.217 0.000 1.038 105 L CB -0.287 41.629 42.059 -0.237 0.000 1.380 105 L HN 0.760 nan 8.230 nan 0.000 0.548 106 W N 0.859 122.156 121.300 -0.005 0.000 2.519 106 W HA 0.019 4.681 4.660 0.002 0.000 0.266 106 W C 1.006 177.521 176.519 -0.007 0.000 1.253 106 W CA 0.246 57.587 57.345 -0.007 0.000 1.274 106 W CB 0.192 29.649 29.460 -0.004 0.000 1.114 106 W HN -0.010 nan 8.180 nan 0.000 0.596 107 K N -0.044 120.458 120.400 0.169 0.000 2.350 107 K HA 0.423 4.743 4.320 0.001 0.000 0.241 107 K C -0.161 176.464 176.600 0.042 0.000 0.994 107 K CA -1.174 55.172 56.287 0.098 0.000 0.839 107 K CB 1.786 34.344 32.500 0.096 0.000 1.244 107 K HN -0.348 nan 8.250 nan 0.000 0.443 108 R N 2.181 122.697 120.500 0.026 0.000 2.570 108 R HA 0.037 4.378 4.340 0.001 0.000 0.277 108 R C -1.948 174.358 176.300 0.009 0.000 1.039 108 R CA -1.071 55.033 56.100 0.006 0.000 1.065 108 R CB 0.014 30.316 30.300 0.004 0.000 0.964 108 R HN 0.303 nan 8.270 nan 0.000 0.428 109 P HA 0.043 nan 4.420 nan 0.000 0.237 109 P C -0.738 176.564 177.300 0.004 0.000 1.788 109 P CA 0.251 63.353 63.100 0.003 0.000 1.061 109 P CB 0.077 31.773 31.700 -0.007 0.000 1.967 110 L N 2.874 124.103 121.223 0.010 0.000 2.312 110 L HA 0.491 4.832 4.340 0.001 0.000 0.281 110 L C 0.871 177.749 176.870 0.013 0.000 1.070 110 L CA -0.764 54.081 54.840 0.009 0.000 0.805 110 L CB 1.565 43.630 42.059 0.009 0.000 1.174 110 L HN 0.117 nan 8.230 nan 0.000 0.434 111 V N -0.953 118.968 119.914 0.012 0.000 3.130 111 V HA 0.622 4.743 4.120 0.001 0.000 0.310 111 V C -0.229 175.873 176.094 0.014 0.000 1.158 111 V CA -0.661 61.649 62.300 0.017 0.000 1.029 111 V CB 1.934 33.770 31.823 0.022 0.000 1.057 111 V HN 0.636 nan 8.190 nan 0.000 0.436 112 T N 3.904 118.468 114.554 0.017 0.000 2.806 112 T HA 0.725 5.075 4.350 0.001 0.000 0.290 112 T C -0.047 174.661 174.700 0.014 0.000 0.966 112 T CA 0.043 62.150 62.100 0.012 0.000 1.060 112 T CB 0.669 69.543 68.868 0.010 0.000 0.927 112 T HN 0.966 nan 8.240 nan 0.000 0.485 113 I N -0.385 120.189 120.570 0.006 0.000 2.846 113 I HA 0.806 4.977 4.170 0.001 0.000 0.307 113 I C -0.737 175.379 176.117 -0.002 0.000 1.053 113 I CA -1.224 60.080 61.300 0.006 0.000 1.050 113 I CB 2.051 40.052 38.000 0.002 0.000 1.239 113 I HN 0.206 nan 8.210 nan 0.000 0.439 114 K N 4.321 124.719 120.400 -0.003 0.000 2.413 114 K HA 0.611 4.931 4.320 0.001 0.000 0.257 114 K C -2.083 174.508 176.600 -0.015 0.000 0.946 114 K CA -0.542 55.740 56.287 -0.010 0.000 0.823 114 K CB 1.818 34.314 32.500 -0.007 0.000 1.109 114 K HN 0.794 nan 8.250 nan 0.000 0.427 115 I N 1.833 122.388 120.570 -0.026 0.000 2.569 115 I HA 0.390 4.560 4.170 0.001 0.000 0.290 115 I C 0.636 176.723 176.117 -0.049 0.000 1.088 115 I CA 0.611 61.887 61.300 -0.040 0.000 1.047 115 I CB 1.974 39.943 38.000 -0.052 0.000 1.237 115 I HN 0.805 nan 8.210 nan 0.000 0.421 116 G N 4.599 113.367 108.800 -0.054 0.000 2.187 116 G HA2 -0.025 3.935 3.960 0.001 0.000 0.261 116 G HA3 -0.025 3.935 3.960 0.001 0.000 0.261 116 G C 1.213 176.093 174.900 -0.034 0.000 1.000 116 G CA 0.844 45.912 45.100 -0.054 0.000 0.718 116 G HN 2.255 nan 8.290 nan 0.000 0.519 117 G N -1.727 107.057 108.800 -0.026 0.000 2.213 117 G HA2 -0.055 3.906 3.960 0.001 0.000 0.236 117 G HA3 -0.055 3.906 3.960 0.001 0.000 0.236 117 G C 0.292 175.181 174.900 -0.018 0.000 0.991 117 G CA 1.181 46.270 45.100 -0.018 0.000 0.629 117 G HN 2.039 nan 8.290 nan 0.000 0.517 118 Q N 0.380 120.166 119.800 -0.024 0.000 2.309 118 Q HA 0.790 5.131 4.340 0.001 0.000 0.264 118 Q C -0.101 175.887 176.000 -0.020 0.000 1.008 118 Q CA -1.179 54.611 55.803 -0.021 0.000 0.853 118 Q CB 1.756 30.479 28.738 -0.024 0.000 1.314 118 Q HN 0.287 nan 8.270 nan 0.000 0.448 119 L N 2.520 123.734 121.223 -0.015 0.000 2.367 119 L HA 0.413 4.754 4.340 0.001 0.000 0.275 119 L C -0.007 176.855 176.870 -0.014 0.000 1.129 119 L CA 0.051 54.883 54.840 -0.012 0.000 0.839 119 L CB 0.528 42.582 42.059 -0.009 0.000 1.133 119 L HN 0.709 nan 8.230 nan 0.000 0.453 120 K N 2.237 122.630 120.400 -0.012 0.000 2.495 120 K HA 0.447 4.767 4.320 0.001 0.000 0.268 120 K C -1.288 175.308 176.600 -0.008 0.000 1.008 120 K CA -0.899 55.380 56.287 -0.013 0.000 0.882 120 K CB 2.627 35.115 32.500 -0.019 0.000 1.443 120 K HN 0.439 nan 8.250 nan 0.000 0.447 121 E N 0.624 120.820 120.200 -0.007 0.000 2.183 121 E HA 0.623 4.974 4.350 0.001 0.000 0.271 121 E C -1.698 174.899 176.600 -0.005 0.000 0.919 121 E CA -0.639 55.759 56.400 -0.003 0.000 0.781 121 E CB 1.694 31.393 29.700 -0.002 0.000 1.140 121 E HN 0.630 nan 8.360 nan 0.000 0.402 122 A N 3.579 126.398 122.820 -0.002 0.000 2.527 122 A HA 0.587 4.908 4.320 0.001 0.000 0.293 122 A C -1.829 175.754 177.584 -0.003 0.000 1.117 122 A CA -0.749 51.286 52.037 -0.004 0.000 0.723 122 A CB 1.358 20.355 19.000 -0.005 0.000 1.313 122 A HN 0.539 nan 8.150 nan 0.000 0.411 123 L N 1.027 122.247 121.223 -0.006 0.000 2.282 123 L HA 0.539 4.879 4.340 0.001 0.000 0.288 123 L C -0.798 176.067 176.870 -0.009 0.000 1.033 123 L CA -0.289 54.547 54.840 -0.007 0.000 0.807 123 L CB 0.909 42.962 42.059 -0.010 0.000 1.209 123 L HN 0.599 nan 8.230 nan 0.000 0.423 124 L N 5.028 126.246 121.223 -0.008 0.000 2.385 124 L HA 0.235 4.575 4.340 0.001 0.000 0.281 124 L C -0.384 176.477 176.870 -0.015 0.000 1.106 124 L CA 0.052 54.886 54.840 -0.011 0.000 0.856 124 L CB 0.199 42.251 42.059 -0.011 0.000 1.186 124 L HN 0.577 nan 8.230 nan 0.000 0.453 125 D N 2.061 122.452 120.400 -0.015 0.000 2.461 125 D HA 0.100 4.741 4.640 0.001 0.000 0.240 125 D C 1.195 177.485 176.300 -0.017 0.000 1.094 125 D CA -0.359 53.630 54.000 -0.018 0.000 0.868 125 D CB 1.521 42.310 40.800 -0.018 0.000 1.062 125 D HN 0.569 nan 8.370 nan 0.000 0.530 126 T N -0.158 114.385 114.554 -0.018 0.000 3.072 126 T HA 0.034 4.384 4.350 0.001 0.000 0.266 126 T C 1.536 176.227 174.700 -0.014 0.000 1.127 126 T CA 0.553 62.645 62.100 -0.013 0.000 1.107 126 T CB 0.116 68.978 68.868 -0.010 0.000 0.910 126 T HN 0.300 nan 8.240 nan 0.000 0.513 127 G N 0.363 109.151 108.800 -0.020 0.000 3.284 127 G HA2 0.560 4.521 3.960 0.001 0.000 0.236 127 G HA3 0.560 4.521 3.960 0.001 0.000 0.236 127 G C 0.269 175.156 174.900 -0.023 0.000 1.158 127 G CA -0.033 45.053 45.100 -0.022 0.000 0.774 127 G HN 0.790 nan 8.290 nan 0.000 0.545 128 A N 0.221 123.030 122.820 -0.018 0.000 2.318 128 A HA 0.567 4.887 4.320 0.001 0.000 0.317 128 A C 0.491 178.070 177.584 -0.009 0.000 1.159 128 A CA -0.527 51.500 52.037 -0.016 0.000 0.799 128 A CB 1.123 20.113 19.000 -0.016 0.000 1.194 128 A HN 0.025 nan 8.150 nan 0.000 0.479 129 D N 0.852 121.249 120.400 -0.006 0.000 2.183 129 D HA -0.028 4.612 4.640 0.001 0.000 0.203 129 D C 0.029 176.333 176.300 0.007 0.000 0.969 129 D CA 1.439 55.440 54.000 0.002 0.000 0.842 129 D CB 0.293 41.096 40.800 0.006 0.000 0.957 129 D HN 0.630 nan 8.370 nan 0.000 0.484 130 D N -0.369 120.036 120.400 0.007 0.000 2.449 130 D HA 0.272 4.913 4.640 0.001 0.000 0.250 130 D C -0.302 176.005 176.300 0.010 0.000 1.050 130 D CA -0.302 53.707 54.000 0.014 0.000 1.024 130 D CB 1.464 42.277 40.800 0.023 0.000 1.218 130 D HN -0.266 nan 8.370 nan 0.000 0.566 131 T N 0.582 115.146 114.554 0.016 0.000 2.758 131 T HA 0.438 4.789 4.350 0.001 0.000 0.285 131 T C -0.198 174.511 174.700 0.015 0.000 0.981 131 T CA -0.533 61.574 62.100 0.012 0.000 0.965 131 T CB 0.896 69.772 68.868 0.014 0.000 0.927 131 T HN 0.045 nan 8.240 nan 0.000 0.448 132 V N 5.414 125.332 119.914 0.005 0.000 2.487 132 V HA 0.541 4.662 4.120 0.001 0.000 0.298 132 V C -0.482 175.607 176.094 -0.007 0.000 1.028 132 V CA -0.972 61.331 62.300 0.004 0.000 0.860 132 V CB 1.541 33.364 31.823 0.000 0.000 0.991 132 V HN 0.708 nan 8.190 nan 0.000 0.427 133 I N 3.351 123.913 120.570 -0.012 0.000 2.603 133 I HA 0.421 4.591 4.170 0.001 0.000 0.300 133 I C 0.616 176.714 176.117 -0.031 0.000 1.017 133 I CA -0.718 60.566 61.300 -0.026 0.000 1.098 133 I CB 2.067 40.042 38.000 -0.041 0.000 1.279 133 I HN 0.890 nan 8.210 nan 0.000 0.437 134 E N 3.178 123.359 120.200 -0.033 0.000 2.438 134 E HA -0.039 4.311 4.350 0.001 0.000 0.261 134 E C -0.317 176.255 176.600 -0.047 0.000 1.103 134 E CA -0.448 55.931 56.400 -0.034 0.000 0.959 134 E CB 0.695 30.378 29.700 -0.030 0.000 0.958 134 E HN 0.422 nan 8.360 nan 0.000 0.447 135 E N 2.202 122.374 120.200 -0.048 0.000 2.558 135 E HA 0.022 4.373 4.350 0.001 0.000 0.255 135 E C -0.402 176.161 176.600 -0.062 0.000 0.968 135 E CA 0.678 57.042 56.400 -0.061 0.000 0.939 135 E CB 0.080 29.746 29.700 -0.057 0.000 0.921 135 E HN 0.550 nan 8.360 nan 0.000 0.477 136 M N 1.074 120.626 119.600 -0.080 0.000 2.773 136 M HA 0.473 4.953 4.480 0.001 0.000 0.270 136 M C -1.079 175.165 176.300 -0.093 0.000 1.238 136 M CA -0.882 54.371 55.300 -0.078 0.000 0.832 136 M CB 1.637 34.187 32.600 -0.084 0.000 1.672 136 M HN 0.086 nan 8.290 nan 0.000 0.480 137 S N 1.615 117.271 115.700 -0.072 0.000 2.489 137 S HA 0.727 5.197 4.470 0.001 0.000 0.277 137 S C -0.989 173.550 174.600 -0.100 0.000 1.230 137 S CA -0.582 57.585 58.200 -0.055 0.000 1.053 137 S CB 0.810 63.999 63.200 -0.018 0.000 0.955 137 S HN 0.483 nan 8.310 nan 0.000 0.488 138 L N 5.837 126.976 121.223 -0.141 0.000 2.409 138 L HA 0.514 4.855 4.340 0.001 0.000 0.272 138 L C -2.333 174.496 176.870 -0.069 0.000 0.980 138 L CA -1.877 52.820 54.840 -0.238 0.000 0.826 138 L CB 1.652 43.316 42.059 -0.658 0.000 1.268 138 L HN 0.368 nan 8.230 nan 0.000 0.407 139 P HA 0.469 nan 4.420 nan 0.000 0.265 139 P C -0.225 177.166 177.300 0.151 0.000 1.222 139 P CA 0.202 63.346 63.100 0.074 0.000 0.767 139 P CB 0.720 32.443 31.700 0.039 0.000 0.801 140 G N 1.939 110.899 108.800 0.267 0.000 2.356 140 G HA2 0.161 4.122 3.960 0.001 0.000 0.300 140 G HA3 0.161 4.122 3.960 0.001 0.000 0.300 140 G C -1.734 173.376 174.900 0.350 0.000 1.331 140 G CA -1.061 44.236 45.100 0.330 0.000 0.905 140 G HN 0.641 nan 8.290 nan 0.000 0.587 141 R N 0.040 120.652 120.500 0.188 0.000 2.428 141 R HA 0.668 5.008 4.340 0.001 0.000 0.294 141 R C -0.193 176.033 176.300 -0.122 0.000 1.000 141 R CA -0.776 55.327 56.100 0.006 0.000 0.960 141 R CB 0.804 31.079 30.300 -0.041 0.000 1.076 141 R HN 0.769 nan 8.270 nan 0.000 0.475 142 W N 3.316 124.378 121.300 -0.397 0.000 3.029 142 W HA 0.501 5.161 4.660 0.001 0.000 0.339 142 W C -1.626 174.716 176.519 -0.294 0.000 1.198 142 W CA -1.062 55.923 57.345 -0.599 0.000 1.148 142 W CB 0.879 29.670 29.460 -1.115 0.000 1.451 142 W HN 0.367 nan 8.180 nan 0.000 0.564 143 K N 1.642 122.087 120.400 0.074 0.000 2.427 143 K HA 0.452 4.773 4.320 0.001 0.000 0.252 143 K C -2.995 173.776 176.600 0.284 0.000 0.931 143 K CA -2.143 54.154 56.287 0.016 0.000 0.793 143 K CB 2.073 34.545 32.500 -0.048 0.000 1.211 143 K HN 0.158 nan 8.250 nan 0.000 0.426 144 P HA 0.179 nan 4.420 nan 0.000 0.271 144 P C -0.733 176.657 177.300 0.149 0.000 1.216 144 P CA -0.111 63.171 63.100 0.303 0.000 0.771 144 P CB 0.703 32.572 31.700 0.281 0.000 0.864 145 K N 2.450 122.925 120.400 0.125 0.000 2.495 145 K HA 0.615 4.935 4.320 0.001 0.000 0.268 145 K C -0.274 176.380 176.600 0.090 0.000 1.008 145 K CA -0.834 55.508 56.287 0.092 0.000 0.882 145 K CB 2.005 34.557 32.500 0.087 0.000 1.443 145 K HN 0.505 nan 8.250 nan 0.000 0.447 146 M N 2.467 122.126 119.600 0.098 0.000 2.259 146 M HA 0.498 4.979 4.480 0.001 0.000 0.304 146 M C -0.379 176.044 176.300 0.205 0.000 1.019 146 M CA -0.782 54.603 55.300 0.142 0.000 0.922 146 M CB 1.661 34.327 32.600 0.110 0.000 1.600 146 M HN 0.583 nan 8.290 nan 0.000 0.433 147 I N -0.580 120.116 120.570 0.210 0.000 2.846 147 I HA 1.036 5.207 4.170 0.001 0.000 0.307 147 I C -0.168 175.973 176.117 0.041 0.000 1.053 147 I CA -0.810 60.577 61.300 0.145 0.000 1.050 147 I CB 2.323 40.355 38.000 0.055 0.000 1.239 147 I HN 0.638 nan 8.210 nan 0.000 0.439 148 G N 1.361 110.031 108.800 -0.217 0.000 2.473 148 G HA2 0.780 4.740 3.960 0.001 0.000 0.321 148 G HA3 0.780 4.740 3.960 0.001 0.000 0.321 148 G C -0.761 173.908 174.900 -0.386 0.000 1.200 148 G CA -0.545 44.125 45.100 -0.717 0.000 0.963 148 G HN 1.092 nan 8.290 nan 0.000 0.483 149 G N -0.706 107.870 108.800 -0.373 0.000 3.085 149 G HA2 0.426 4.386 3.960 0.001 0.000 0.264 149 G HA3 0.426 4.386 3.960 0.001 0.000 0.264 149 G C 0.391 175.180 174.900 -0.184 0.000 1.206 149 G CA -0.366 44.610 45.100 -0.207 0.000 0.809 149 G HN 0.479 nan 8.290 nan 0.000 0.592 150 I N 0.906 121.406 120.570 -0.116 0.000 2.252 150 I HA 0.084 4.255 4.170 0.001 0.000 0.245 150 I C 2.602 178.672 176.117 -0.079 0.000 1.102 150 I CA 2.184 63.432 61.300 -0.087 0.000 1.385 150 I CB -0.143 37.821 38.000 -0.059 0.000 1.064 150 I HN 0.493 nan 8.210 nan 0.000 0.414 151 G N -1.156 107.599 108.800 -0.075 0.000 3.042 151 G HA2 0.491 4.451 3.960 0.001 0.000 0.212 151 G HA3 0.491 4.451 3.960 0.001 0.000 0.212 151 G C 0.689 175.561 174.900 -0.047 0.000 1.166 151 G CA 0.533 45.604 45.100 -0.049 0.000 0.767 151 G HN 0.734 nan 8.290 nan 0.000 0.546 152 G N -0.923 107.807 108.800 -0.116 0.000 2.291 152 G HA2 0.245 4.206 3.960 0.001 0.000 0.249 152 G HA3 0.245 4.206 3.960 0.001 0.000 0.249 152 G C -1.382 173.346 174.900 -0.285 0.000 1.340 152 G CA -1.085 43.950 45.100 -0.108 0.000 1.017 152 G HN 0.110 nan 8.290 nan 0.000 0.470 153 F N 0.929 120.881 119.950 0.002 0.000 2.458 153 F HA 0.816 5.343 4.527 0.000 0.000 0.330 153 F C 0.887 176.689 175.800 0.003 0.000 1.082 153 F CA -0.558 57.444 58.000 0.004 0.000 0.995 153 F CB 1.932 40.935 39.000 0.006 0.000 1.170 153 F HN 0.612 nan 8.300 nan 0.000 0.478 154 I N -0.920 119.756 120.570 0.176 0.000 2.730 154 I HA 0.581 4.751 4.170 0.001 0.000 0.298 154 I C -1.416 174.764 176.117 0.104 0.000 1.089 154 I CA -1.129 60.233 61.300 0.103 0.000 1.041 154 I CB 2.350 40.376 38.000 0.043 0.000 1.235 154 I HN 0.426 nan 8.210 nan 0.000 0.423 155 K N 4.507 124.950 120.400 0.070 0.000 2.234 155 K HA 0.612 4.933 4.320 0.001 0.000 0.282 155 K C -0.531 176.088 176.600 0.032 0.000 1.039 155 K CA -0.635 55.688 56.287 0.059 0.000 0.928 155 K CB 1.887 34.416 32.500 0.047 0.000 1.039 155 K HN 0.590 nan 8.250 nan 0.000 0.470 156 V N -0.245 119.691 119.914 0.038 0.000 3.102 156 V HA 0.567 4.687 4.120 0.001 0.000 0.312 156 V C -0.777 175.318 176.094 0.002 0.000 1.135 156 V CA -1.377 60.928 62.300 0.009 0.000 1.022 156 V CB 1.929 33.772 31.823 0.032 0.000 1.056 156 V HN 0.674 nan 8.190 nan 0.000 0.436 157 R N 1.636 122.099 120.500 -0.062 0.000 2.255 157 R HA 0.466 4.806 4.340 0.001 0.000 0.326 157 R C -0.615 175.728 176.300 0.072 0.000 0.986 157 R CA -0.412 55.625 56.100 -0.105 0.000 0.847 157 R CB 1.729 31.672 30.300 -0.595 0.000 1.111 157 R HN 0.881 nan 8.270 nan 0.000 0.452 158 Q N 3.389 123.262 119.800 0.122 0.000 2.296 158 Q HA 0.188 4.528 4.340 0.001 0.000 0.257 158 Q C -1.400 174.629 176.000 0.049 0.000 0.942 158 Q CA -0.380 55.495 55.803 0.120 0.000 0.939 158 Q CB 0.724 29.522 28.738 0.100 0.000 1.198 158 Q HN 0.504 nan 8.270 nan 0.000 0.429 159 Y N 2.489 122.861 120.300 0.118 0.000 2.335 159 Y HA 0.293 4.843 4.550 0.001 0.000 0.338 159 Y C -0.319 175.627 175.900 0.075 0.000 0.977 159 Y CA -0.787 57.382 58.100 0.115 0.000 1.114 159 Y CB 1.554 40.068 38.460 0.090 0.000 1.182 159 Y HN 0.611 nan 8.280 nan 0.000 0.463 160 D N 1.637 122.151 120.400 0.189 0.000 2.277 160 D HA 0.164 4.805 4.640 0.001 0.000 0.250 160 D C -0.239 176.130 176.300 0.115 0.000 1.032 160 D CA -0.428 53.645 54.000 0.122 0.000 0.947 160 D CB 1.108 41.953 40.800 0.075 0.000 1.159 160 D HN 0.546 nan 8.370 nan 0.000 0.460 161 Q N -0.081 119.768 119.800 0.081 0.000 2.416 161 Q HA -0.182 4.159 4.340 0.001 0.000 0.319 161 Q C -0.632 175.407 176.000 0.066 0.000 1.318 161 Q CA 0.259 56.100 55.803 0.064 0.000 0.915 161 Q CB -0.549 28.220 28.738 0.053 0.000 1.184 161 Q HN 0.332 nan 8.270 nan 0.000 0.444 162 I N 1.143 121.754 120.570 0.068 0.000 2.395 162 I HA 0.213 4.384 4.170 0.001 0.000 0.289 162 I C 0.875 177.008 176.117 0.027 0.000 1.023 162 I CA -0.325 61.003 61.300 0.047 0.000 1.350 162 I CB 0.961 38.981 38.000 0.034 0.000 1.409 162 I HN 0.168 nan 8.210 nan 0.000 0.507 163 I N 7.262 127.843 120.570 0.018 0.000 2.379 163 I HA 0.310 4.481 4.170 0.001 0.000 0.290 163 I C 0.142 176.262 176.117 0.005 0.000 1.063 163 I CA 0.075 61.383 61.300 0.014 0.000 1.351 163 I CB 0.744 38.751 38.000 0.012 0.000 1.410 163 I HN 0.437 nan 8.210 nan 0.000 0.505 164 I N 6.201 126.777 120.570 0.010 0.000 2.647 164 I HA 0.389 4.560 4.170 0.001 0.000 0.295 164 I C -0.909 175.217 176.117 0.016 0.000 1.078 164 I CA -0.467 60.837 61.300 0.006 0.000 1.048 164 I CB 2.277 40.279 38.000 0.003 0.000 1.239 164 I HN 0.598 nan 8.210 nan 0.000 0.421 165 E N 7.439 127.648 120.200 0.014 0.000 2.133 165 E HA 0.490 4.841 4.350 0.001 0.000 0.274 165 E C -1.441 175.179 176.600 0.034 0.000 0.930 165 E CA -0.671 55.744 56.400 0.025 0.000 0.770 165 E CB 1.422 31.128 29.700 0.011 0.000 1.104 165 E HN 0.549 nan 8.360 nan 0.000 0.403 166 I N 4.082 124.689 120.570 0.062 0.000 2.390 166 I HA 0.317 4.488 4.170 0.001 0.000 0.283 166 I C 0.284 176.471 176.117 0.117 0.000 1.016 166 I CA -0.351 60.988 61.300 0.066 0.000 1.151 166 I CB 1.535 39.565 38.000 0.049 0.000 1.293 166 I HN 0.799 nan 8.210 nan 0.000 0.458 167 A N 4.798 127.670 122.820 0.087 0.000 2.791 167 A HA -0.092 4.228 4.320 0.001 0.000 0.292 167 A C 1.497 179.147 177.584 0.110 0.000 1.487 167 A CA 0.954 53.054 52.037 0.105 0.000 0.760 167 A CB -1.834 17.243 19.000 0.129 0.000 1.031 167 A HN 1.744 nan 8.150 nan 0.000 0.503 168 G N -2.548 106.269 108.800 0.028 0.000 2.225 168 G HA2 -0.240 3.721 3.960 0.001 0.000 0.254 168 G HA3 -0.240 3.721 3.960 0.001 0.000 0.254 168 G C -0.061 174.732 174.900 -0.179 0.000 0.988 168 G CA 0.998 46.045 45.100 -0.089 0.000 0.625 168 G HN 1.749 nan 8.290 nan 0.000 0.527 169 H N 0.269 119.340 119.070 0.002 0.000 2.467 169 H HA 0.666 5.223 4.556 0.001 0.000 0.326 169 H C 0.310 175.639 175.328 0.002 0.000 1.094 169 H CA -0.359 55.690 56.048 0.002 0.000 1.253 169 H CB 1.558 31.322 29.762 0.003 0.000 1.439 169 H HN 0.151 nan 8.280 nan 0.000 0.479 170 K N 1.789 122.248 120.400 0.098 0.000 2.218 170 K HA 0.687 5.008 4.320 0.001 0.000 0.276 170 K C -1.015 175.621 176.600 0.060 0.000 1.022 170 K CA -0.454 55.868 56.287 0.058 0.000 0.946 170 K CB 0.680 33.199 32.500 0.031 0.000 1.000 170 K HN 0.755 nan 8.250 nan 0.000 0.468 171 A N 4.148 126.993 122.820 0.043 0.000 2.539 171 A HA 0.760 5.081 4.320 0.001 0.000 0.296 171 A C -1.357 176.244 177.584 0.028 0.000 1.073 171 A CA -0.779 51.278 52.037 0.034 0.000 0.700 171 A CB 0.930 19.948 19.000 0.031 0.000 1.296 171 A HN 0.618 nan 8.150 nan 0.000 0.405 172 I N 1.637 122.223 120.570 0.027 0.000 2.503 172 I HA 0.619 4.790 4.170 0.001 0.000 0.282 172 I C 0.415 176.550 176.117 0.030 0.000 1.059 172 I CA -0.074 61.242 61.300 0.028 0.000 1.081 172 I CB 1.875 39.891 38.000 0.026 0.000 1.210 172 I HN 0.978 nan 8.210 nan 0.000 0.450 173 G N 3.209 112.031 108.800 0.035 0.000 2.578 173 G HA2 0.361 4.322 3.960 0.001 0.000 0.302 173 G HA3 0.361 4.322 3.960 0.001 0.000 0.302 173 G C -1.156 173.777 174.900 0.055 0.000 1.243 173 G CA -0.419 44.706 45.100 0.041 0.000 0.843 173 G HN 0.242 nan 8.290 nan 0.000 0.486 174 T N 0.550 115.138 114.554 0.057 0.000 2.851 174 T HA 0.496 4.846 4.350 0.001 0.000 0.298 174 T C -0.244 174.500 174.700 0.075 0.000 0.977 174 T CA 0.084 62.230 62.100 0.076 0.000 1.126 174 T CB 1.238 70.147 68.868 0.068 0.000 0.916 174 T HN 0.500 nan 8.240 nan 0.000 0.529 175 V N 5.156 125.134 119.914 0.106 0.000 2.531 175 V HA 0.441 4.561 4.120 0.001 0.000 0.301 175 V C -0.269 175.908 176.094 0.138 0.000 1.034 175 V CA -0.897 61.454 62.300 0.085 0.000 0.865 175 V CB 1.671 33.517 31.823 0.039 0.000 0.995 175 V HN 0.721 nan 8.190 nan 0.000 0.424 176 L N 5.106 126.385 121.223 0.094 0.000 2.307 176 L HA 0.682 5.022 4.340 0.001 0.000 0.284 176 L C -0.648 176.262 176.870 0.067 0.000 1.023 176 L CA -0.778 54.124 54.840 0.103 0.000 0.810 176 L CB 1.845 43.945 42.059 0.067 0.000 1.231 176 L HN 0.332 nan 8.230 nan 0.000 0.423 177 V N 2.348 122.309 119.914 0.078 0.000 2.409 177 V HA 0.915 5.036 4.120 0.001 0.000 0.291 177 V C 0.382 176.460 176.094 -0.027 0.000 1.020 177 V CA -0.203 62.102 62.300 0.009 0.000 0.848 177 V CB 1.249 33.068 31.823 -0.008 0.000 0.990 177 V HN 0.990 nan 8.190 nan 0.000 0.430 178 G N 5.019 113.799 108.800 -0.033 0.000 2.489 178 G HA2 0.486 4.447 3.960 0.001 0.000 0.305 178 G HA3 0.486 4.447 3.960 0.001 0.000 0.305 178 G C -3.051 171.831 174.900 -0.029 0.000 1.311 178 G CA -0.586 44.491 45.100 -0.037 0.000 0.813 178 G HN 0.380 nan 8.290 nan 0.000 0.480 179 P HA 0.154 nan 4.420 nan 0.000 0.232 179 P C 0.222 177.514 177.300 -0.013 0.000 1.738 179 P CA 0.385 63.474 63.100 -0.017 0.000 0.948 179 P CB -0.279 31.415 31.700 -0.011 0.000 1.943 180 T N 2.018 116.562 114.554 -0.016 0.000 2.889 180 T HA 0.256 4.607 4.350 0.001 0.000 0.291 180 T C -0.808 173.883 174.700 -0.016 0.000 0.995 180 T CA -1.841 60.249 62.100 -0.016 0.000 1.092 180 T CB 0.623 69.481 68.868 -0.016 0.000 0.954 180 T HN 0.095 nan 8.240 nan 0.000 0.506 181 P HA 0.083 nan 4.420 nan 0.000 0.222 181 P C 0.216 177.508 177.300 -0.014 0.000 1.147 181 P CA 0.514 63.606 63.100 -0.015 0.000 0.790 181 P CB 0.235 31.925 31.700 -0.015 0.000 0.780 182 V N -0.322 119.583 119.914 -0.016 0.000 3.120 182 V HA 0.341 4.462 4.120 0.001 0.000 0.303 182 V C -1.593 174.492 176.094 -0.015 0.000 1.238 182 V CA -1.105 61.187 62.300 -0.015 0.000 1.008 182 V CB 2.255 34.070 31.823 -0.013 0.000 1.064 182 V HN -0.168 nan 8.190 nan 0.000 0.434 183 N N 5.243 123.935 118.700 -0.015 0.000 2.497 183 N HA 0.474 5.214 4.740 0.001 0.000 0.271 183 N C -0.397 175.106 175.510 -0.012 0.000 1.142 183 N CA 0.187 53.229 53.050 -0.015 0.000 0.965 183 N CB 1.016 39.494 38.487 -0.016 0.000 1.077 183 N HN 0.806 nan 8.380 nan 0.000 0.462 184 I N -1.102 119.461 120.570 -0.012 0.000 2.545 184 I HA 0.490 4.660 4.170 0.001 0.000 0.292 184 I C -0.890 175.222 176.117 -0.007 0.000 1.040 184 I CA -0.980 60.313 61.300 -0.011 0.000 1.068 184 I CB 1.731 39.723 38.000 -0.014 0.000 1.251 184 I HN 0.053 nan 8.210 nan 0.000 0.424 185 I N 5.414 125.980 120.570 -0.007 0.000 2.297 185 I HA 0.449 4.619 4.170 0.001 0.000 0.291 185 I C 1.003 177.117 176.117 -0.005 0.000 1.033 185 I CA 0.080 61.378 61.300 -0.004 0.000 1.253 185 I CB 0.556 38.554 38.000 -0.003 0.000 1.396 185 I HN 0.888 nan 8.210 nan 0.000 0.476 186 G N 5.865 114.664 108.800 -0.002 0.000 2.532 186 G HA2 0.334 4.295 3.960 0.001 0.000 0.291 186 G HA3 0.334 4.295 3.960 0.001 0.000 0.291 186 G C 0.907 175.806 174.900 -0.002 0.000 1.349 186 G CA -0.505 44.593 45.100 -0.003 0.000 1.038 186 G HN 0.576 nan 8.290 nan 0.000 0.518 187 R N 0.160 120.659 120.500 -0.002 0.000 2.152 187 R HA -0.129 4.211 4.340 0.001 0.000 0.232 187 R C 2.410 178.711 176.300 0.002 0.000 1.117 187 R CA 1.373 57.472 56.100 -0.002 0.000 0.981 187 R CB -0.188 30.111 30.300 -0.001 0.000 0.870 187 R HN 0.705 nan 8.270 nan 0.000 0.451 188 N N 1.297 120.001 118.700 0.006 0.000 2.149 188 N HA -0.199 4.542 4.740 0.001 0.000 0.188 188 N C 1.583 177.099 175.510 0.010 0.000 1.019 188 N CA 1.522 54.578 53.050 0.011 0.000 0.857 188 N CB -0.316 38.181 38.487 0.017 0.000 0.997 188 N HN 0.292 nan 8.380 nan 0.000 0.426 189 L N -0.550 120.678 121.223 0.008 0.000 2.357 189 L HA 0.228 4.568 4.340 0.001 0.000 0.211 189 L C 2.629 179.498 176.870 -0.002 0.000 1.075 189 L CA 0.146 54.990 54.840 0.007 0.000 0.830 189 L CB -0.207 41.858 42.059 0.010 0.000 0.996 189 L HN 0.005 nan 8.230 nan 0.000 0.467 190 M N 0.120 119.715 119.600 -0.008 0.000 2.213 190 M HA -0.157 4.324 4.480 0.001 0.000 0.263 190 M C 2.408 178.693 176.300 -0.024 0.000 1.062 190 M CA 2.232 57.519 55.300 -0.020 0.000 1.105 190 M CB -0.612 31.976 32.600 -0.019 0.000 1.385 190 M HN 0.415 nan 8.290 nan 0.000 0.417 191 T N -1.887 112.659 114.554 -0.013 0.000 2.867 191 T HA -0.147 4.203 4.350 0.001 0.000 0.268 191 T C 1.664 176.357 174.700 -0.011 0.000 1.057 191 T CA 0.987 63.080 62.100 -0.012 0.000 1.136 191 T CB -0.381 68.485 68.868 -0.005 0.000 0.874 191 T HN 0.461 nan 8.240 nan 0.000 0.466 192 Q N 0.957 120.753 119.800 -0.006 0.000 2.119 192 Q HA 0.044 4.385 4.340 0.001 0.000 0.201 192 Q C 2.354 178.352 176.000 -0.004 0.000 0.972 192 Q CA 1.494 57.298 55.803 0.002 0.000 0.847 192 Q CB -0.427 28.318 28.738 0.011 0.000 0.903 192 Q HN 0.857 nan 8.270 nan 0.000 0.433 193 I N -3.953 116.601 120.570 -0.027 0.000 3.793 193 I HA 0.344 4.514 4.170 0.001 0.000 0.315 193 I C 0.799 176.852 176.117 -0.108 0.000 1.275 193 I CA 0.490 61.748 61.300 -0.070 0.000 1.214 193 I CB -0.024 37.901 38.000 -0.126 0.000 1.018 193 I HN 0.129 nan 8.210 nan 0.000 0.439 194 G N 1.804 110.566 108.800 -0.062 0.000 2.198 194 G HA2 -0.194 3.767 3.960 0.001 0.000 0.257 194 G HA3 -0.194 3.767 3.960 0.001 0.000 0.257 194 G C 0.294 175.154 174.900 -0.066 0.000 1.042 194 G CA 0.049 45.116 45.100 -0.055 0.000 0.791 194 G HN 0.948 nan 8.290 nan 0.000 0.502 195 A N 0.076 122.856 122.820 -0.066 0.000 2.401 195 A HA 0.862 5.183 4.320 0.001 0.000 0.259 195 A C 0.772 178.336 177.584 -0.034 0.000 1.103 195 A CA 0.979 52.982 52.037 -0.057 0.000 0.789 195 A CB 0.624 19.591 19.000 -0.055 0.000 1.035 195 A HN 1.869 nan 8.150 nan 0.000 0.491 196 T N 0.039 114.577 114.554 -0.027 0.000 2.903 196 T HA 0.639 4.990 4.350 0.001 0.000 0.299 196 T C -0.587 174.111 174.700 -0.003 0.000 1.093 196 T CA -0.684 61.406 62.100 -0.017 0.000 1.002 196 T CB 0.935 69.788 68.868 -0.024 0.000 1.127 196 T HN 0.458 nan 8.240 nan 0.000 0.488 197 L N 2.335 123.566 121.223 0.013 0.000 2.289 197 L HA 0.546 4.886 4.340 0.001 0.000 0.285 197 L C -0.115 176.782 176.870 0.044 0.000 1.049 197 L CA -0.744 54.129 54.840 0.055 0.000 0.804 197 L CB 0.881 42.999 42.059 0.099 0.000 1.195 197 L HN 0.713 nan 8.230 nan 0.000 0.428 198 N N 4.184 122.928 118.700 0.074 0.000 2.229 198 N HA 0.683 5.424 4.740 0.001 0.000 0.298 198 N C -1.235 174.360 175.510 0.141 0.000 1.114 198 N CA -0.329 52.719 53.050 -0.004 0.000 0.776 198 N CB 2.911 41.386 38.487 -0.019 0.000 1.501 198 N HN 0.402 nan 8.380 nan 0.000 0.474 199 F N 0.000 119.939 119.950 -0.018 0.000 2.286 199 F HA 0.000 4.527 4.527 0.000 0.000 0.279 199 F CA 0.000 57.989 58.000 -0.017 0.000 1.383 199 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574