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 1k1u_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPIMIGGI 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 0.000 177.306 177.300 0.010 0.000 1.155 101 P CA 0.000 63.116 63.100 0.027 0.000 0.800 101 P CB 0.000 31.720 31.700 0.034 0.000 0.726 102 Q N 0.649 120.460 119.800 0.019 0.000 2.271 102 Q HA 0.692 5.070 4.340 0.062 0.000 0.258 102 Q C -1.125 174.891 176.000 0.027 0.000 0.936 102 Q CA -0.613 55.202 55.803 0.019 0.000 0.909 102 Q CB 0.888 29.642 28.738 0.026 0.000 1.253 102 Q HN 0.388 nan 8.270 nan 0.000 0.440 103 I N 3.778 124.361 120.570 0.021 0.000 2.418 103 I HA 0.279 4.487 4.170 0.062 0.000 0.287 103 I C 0.253 176.387 176.117 0.028 0.000 1.008 103 I CA -0.756 60.560 61.300 0.027 0.000 1.104 103 I CB 2.040 40.047 38.000 0.012 0.000 1.264 103 I HN 0.747 nan 8.210 nan 0.000 0.438 104 T N 3.325 117.915 114.554 0.061 0.000 2.788 104 T HA 0.485 4.873 4.350 0.062 0.000 0.280 104 T C 0.443 175.136 174.700 -0.011 0.000 0.984 104 T CA -0.561 61.572 62.100 0.055 0.000 0.972 104 T CB 1.218 70.213 68.868 0.211 0.000 1.039 104 T HN 0.480 nan 8.240 nan 0.000 0.530 105 L N -0.394 120.721 121.223 -0.179 0.000 3.066 105 L HA 0.326 4.704 4.340 0.062 0.000 0.265 105 L C 0.962 177.681 176.870 -0.251 0.000 1.232 105 L CA -0.542 54.174 54.840 -0.206 0.000 1.031 105 L CB -0.174 41.738 42.059 -0.246 0.000 1.379 105 L HN 0.757 nan 8.230 nan 0.000 0.563 106 W N 1.353 122.650 121.300 -0.005 0.000 2.465 106 W HA -0.062 4.636 4.660 0.064 0.000 0.268 106 W C 0.885 177.400 176.519 -0.007 0.000 1.242 106 W CA 0.259 57.601 57.345 -0.006 0.000 1.248 106 W CB -0.050 29.408 29.460 -0.004 0.000 1.118 106 W HN 0.049 nan 8.180 nan 0.000 0.587 107 K N -0.258 120.239 120.400 0.163 0.000 2.352 107 K HA 0.544 4.901 4.320 0.062 0.000 0.240 107 K C -0.318 176.304 176.600 0.035 0.000 1.017 107 K CA -1.257 55.084 56.287 0.090 0.000 0.851 107 K CB 1.230 33.780 32.500 0.084 0.000 1.261 107 K HN -0.322 nan 8.250 nan 0.000 0.451 108 R N 1.732 122.244 120.500 0.021 0.000 2.585 108 R HA 0.044 4.421 4.340 0.062 0.000 0.275 108 R C -1.957 174.345 176.300 0.004 0.000 1.018 108 R CA -1.103 54.998 56.100 0.001 0.000 1.072 108 R CB -0.159 30.140 30.300 -0.001 0.000 0.953 108 R HN 0.399 nan 8.270 nan 0.000 0.419 109 P HA 0.070 nan 4.420 nan 0.000 0.244 109 P C -0.774 176.524 177.300 -0.004 0.000 1.769 109 P CA 0.190 63.287 63.100 -0.004 0.000 1.102 109 P CB 0.140 31.830 31.700 -0.015 0.000 1.937 110 L N 3.227 124.452 121.223 0.003 0.000 2.292 110 L HA 0.481 4.859 4.340 0.062 0.000 0.284 110 L C 0.857 177.731 176.870 0.006 0.000 1.065 110 L CA -0.777 54.065 54.840 0.002 0.000 0.806 110 L CB 1.524 43.585 42.059 0.004 0.000 1.175 110 L HN 0.123 nan 8.230 nan 0.000 0.431 111 V N -0.665 119.251 119.914 0.004 0.000 3.102 111 V HA 0.598 4.756 4.120 0.062 0.000 0.312 111 V C -0.101 175.998 176.094 0.009 0.000 1.135 111 V CA -0.697 61.609 62.300 0.010 0.000 1.022 111 V CB 1.869 33.699 31.823 0.011 0.000 1.056 111 V HN 0.620 nan 8.190 nan 0.000 0.436 112 T N 3.895 118.457 114.554 0.013 0.000 2.856 112 T HA 0.680 5.068 4.350 0.062 0.000 0.292 112 T C 0.006 174.713 174.700 0.012 0.000 0.980 112 T CA 0.116 62.221 62.100 0.010 0.000 1.091 112 T CB 0.482 69.356 68.868 0.010 0.000 0.936 112 T HN 0.909 nan 8.240 nan 0.000 0.503 113 I N -0.315 120.257 120.570 0.004 0.000 2.957 113 I HA 0.775 4.983 4.170 0.062 0.000 0.310 113 I C -0.665 175.450 176.117 -0.003 0.000 1.063 113 I CA -1.290 60.013 61.300 0.004 0.000 1.033 113 I CB 2.243 40.242 38.000 -0.002 0.000 1.230 113 I HN 0.347 nan 8.210 nan 0.000 0.447 114 K N 4.239 124.637 120.400 -0.003 0.000 2.507 114 K HA 0.658 5.016 4.320 0.062 0.000 0.252 114 K C -1.906 174.684 176.600 -0.016 0.000 0.943 114 K CA -0.642 55.639 56.287 -0.010 0.000 0.808 114 K CB 2.232 34.729 32.500 -0.006 0.000 1.142 114 K HN 0.815 nan 8.250 nan 0.000 0.426 115 I N 2.587 123.141 120.570 -0.027 0.000 2.571 115 I HA 0.367 4.574 4.170 0.062 0.000 0.289 115 I C 0.462 176.549 176.117 -0.051 0.000 1.115 115 I CA 0.116 61.390 61.300 -0.042 0.000 1.045 115 I CB 1.721 39.687 38.000 -0.057 0.000 1.238 115 I HN 0.875 nan 8.210 nan 0.000 0.424 116 G N 4.532 113.301 108.800 -0.052 0.000 2.233 116 G HA2 -0.192 3.806 3.960 0.062 0.000 0.270 116 G HA3 -0.192 3.806 3.960 0.062 0.000 0.270 116 G C 1.084 175.966 174.900 -0.030 0.000 1.011 116 G CA 0.492 45.564 45.100 -0.047 0.000 0.762 116 G HN 2.125 nan 8.290 nan 0.000 0.511 117 G N -1.591 107.195 108.800 -0.023 0.000 2.162 117 G HA2 -0.267 3.731 3.960 0.062 0.000 0.260 117 G HA3 -0.267 3.731 3.960 0.062 0.000 0.260 117 G C 0.231 175.121 174.900 -0.016 0.000 0.976 117 G CA 1.428 46.519 45.100 -0.016 0.000 0.655 117 G HN 1.485 nan 8.290 nan 0.000 0.533 118 Q N -0.085 119.701 119.800 -0.022 0.000 2.256 118 Q HA 0.675 5.053 4.340 0.062 0.000 0.257 118 Q C 0.367 176.355 176.000 -0.019 0.000 0.936 118 Q CA -0.915 54.875 55.803 -0.021 0.000 0.903 118 Q CB 0.698 29.419 28.738 -0.027 0.000 1.263 118 Q HN 0.346 nan 8.270 nan 0.000 0.440 119 L N 3.740 124.954 121.223 -0.014 0.000 2.349 119 L HA 0.435 4.813 4.340 0.062 0.000 0.275 119 L C -0.108 176.753 176.870 -0.014 0.000 1.115 119 L CA 0.048 54.881 54.840 -0.012 0.000 0.820 119 L CB 0.697 42.751 42.059 -0.007 0.000 1.135 119 L HN 0.621 nan 8.230 nan 0.000 0.445 120 K N 2.151 122.544 120.400 -0.013 0.000 2.509 120 K HA 0.383 4.741 4.320 0.062 0.000 0.266 120 K C -1.222 175.372 176.600 -0.009 0.000 0.987 120 K CA -0.873 55.406 56.287 -0.014 0.000 0.868 120 K CB 2.876 35.364 32.500 -0.021 0.000 1.421 120 K HN 0.485 nan 8.250 nan 0.000 0.444 121 E N 1.016 121.210 120.200 -0.009 0.000 2.191 121 E HA 0.619 5.006 4.350 0.062 0.000 0.278 121 E C -1.606 174.989 176.600 -0.009 0.000 0.972 121 E CA -0.610 55.787 56.400 -0.006 0.000 0.804 121 E CB 1.563 31.261 29.700 -0.004 0.000 1.110 121 E HN 0.644 nan 8.360 nan 0.000 0.394 122 A N 3.714 126.530 122.820 -0.007 0.000 2.556 122 A HA 0.515 4.873 4.320 0.062 0.000 0.294 122 A C -1.822 175.757 177.584 -0.009 0.000 1.091 122 A CA -0.784 51.247 52.037 -0.010 0.000 0.704 122 A CB 1.415 20.408 19.000 -0.011 0.000 1.300 122 A HN 0.554 nan 8.150 nan 0.000 0.406 123 L N 1.334 122.549 121.223 -0.013 0.000 2.275 123 L HA 0.559 4.936 4.340 0.062 0.000 0.288 123 L C -0.752 176.108 176.870 -0.017 0.000 1.046 123 L CA -0.268 54.563 54.840 -0.014 0.000 0.805 123 L CB 0.687 42.736 42.059 -0.017 0.000 1.193 123 L HN 0.580 nan 8.230 nan 0.000 0.426 124 L N 5.004 126.217 121.223 -0.017 0.000 2.433 124 L HA 0.240 4.617 4.340 0.062 0.000 0.275 124 L C -0.334 176.522 176.870 -0.025 0.000 1.128 124 L CA 0.060 54.887 54.840 -0.021 0.000 0.875 124 L CB 0.214 42.259 42.059 -0.023 0.000 1.171 124 L HN 0.588 nan 8.230 nan 0.000 0.463 125 D N 1.888 122.274 120.400 -0.024 0.000 2.446 125 D HA 0.103 4.781 4.640 0.062 0.000 0.251 125 D C 1.216 177.500 176.300 -0.027 0.000 1.137 125 D CA -0.408 53.576 54.000 -0.028 0.000 0.890 125 D CB 1.300 42.083 40.800 -0.028 0.000 1.071 125 D HN 0.578 nan 8.370 nan 0.000 0.528 126 T N -0.306 114.230 114.554 -0.029 0.000 3.051 126 T HA -0.009 4.378 4.350 0.062 0.000 0.269 126 T C 1.650 176.335 174.700 -0.025 0.000 1.127 126 T CA 0.639 62.725 62.100 -0.025 0.000 1.107 126 T CB 0.043 68.896 68.868 -0.025 0.000 0.898 126 T HN 0.305 nan 8.240 nan 0.000 0.517 127 G N 0.464 109.245 108.800 -0.031 0.000 3.141 127 G HA2 0.527 4.525 3.960 0.062 0.000 0.218 127 G HA3 0.527 4.525 3.960 0.062 0.000 0.218 127 G C 0.330 175.212 174.900 -0.031 0.000 1.170 127 G CA -0.023 45.057 45.100 -0.032 0.000 0.769 127 G HN 0.804 nan 8.290 nan 0.000 0.546 128 A N 0.246 123.050 122.820 -0.027 0.000 2.303 128 A HA 0.552 4.909 4.320 0.062 0.000 0.320 128 A C 0.617 178.192 177.584 -0.015 0.000 1.192 128 A CA -0.510 51.512 52.037 -0.025 0.000 0.821 128 A CB 1.030 20.015 19.000 -0.025 0.000 1.188 128 A HN 0.031 nan 8.150 nan 0.000 0.492 129 D N 0.877 121.270 120.400 -0.012 0.000 2.144 129 D HA -0.047 4.631 4.640 0.062 0.000 0.200 129 D C 0.097 176.399 176.300 0.002 0.000 0.978 129 D CA 1.593 55.591 54.000 -0.003 0.000 0.833 129 D CB 0.259 41.061 40.800 0.003 0.000 0.961 129 D HN 0.647 nan 8.370 nan 0.000 0.470 130 D N -0.782 119.619 120.400 0.001 0.000 2.497 130 D HA 0.294 4.971 4.640 0.062 0.000 0.243 130 D C -0.404 175.898 176.300 0.003 0.000 1.039 130 D CA -0.365 53.641 54.000 0.009 0.000 1.052 130 D CB 1.512 42.322 40.800 0.016 0.000 1.344 130 D HN -0.269 nan 8.370 nan 0.000 0.553 131 T N 0.513 115.073 114.554 0.010 0.000 2.771 131 T HA 0.482 4.869 4.350 0.062 0.000 0.281 131 T C -0.375 174.330 174.700 0.008 0.000 0.982 131 T CA -0.524 61.580 62.100 0.006 0.000 0.978 131 T CB 1.026 69.899 68.868 0.008 0.000 0.930 131 T HN 0.070 nan 8.240 nan 0.000 0.447 132 V N 5.357 125.269 119.914 -0.003 0.000 2.482 132 V HA 0.506 4.664 4.120 0.062 0.000 0.295 132 V C -0.666 175.419 176.094 -0.016 0.000 1.026 132 V CA -0.978 61.319 62.300 -0.005 0.000 0.856 132 V CB 1.473 33.289 31.823 -0.012 0.000 1.001 132 V HN 0.708 nan 8.190 nan 0.000 0.424 133 I N 3.509 124.066 120.570 -0.021 0.000 2.562 133 I HA 0.431 4.639 4.170 0.062 0.000 0.301 133 I C 0.728 176.822 176.117 -0.038 0.000 1.003 133 I CA -0.737 60.543 61.300 -0.033 0.000 1.127 133 I CB 1.970 39.941 38.000 -0.049 0.000 1.304 133 I HN 0.892 nan 8.210 nan 0.000 0.446 134 E N 4.492 124.670 120.200 -0.038 0.000 2.422 134 E HA 0.048 4.435 4.350 0.062 0.000 0.260 134 E C -0.571 176.000 176.600 -0.049 0.000 1.108 134 E CA -0.450 55.927 56.400 -0.038 0.000 0.943 134 E CB 0.504 30.184 29.700 -0.033 0.000 0.961 134 E HN 0.465 nan 8.360 nan 0.000 0.443 135 E N 1.331 121.502 120.200 -0.048 0.000 2.529 135 E HA 0.024 4.411 4.350 0.062 0.000 0.259 135 E C 0.001 176.566 176.600 -0.058 0.000 0.966 135 E CA 0.738 57.103 56.400 -0.059 0.000 0.937 135 E CB 0.202 29.870 29.700 -0.054 0.000 0.923 135 E HN 0.436 nan 8.360 nan 0.000 0.468 136 M N -0.906 118.651 119.600 -0.072 0.000 2.603 136 M HA 0.396 4.913 4.480 0.062 0.000 0.275 136 M C -1.120 175.137 176.300 -0.072 0.000 1.226 136 M CA -0.959 54.300 55.300 -0.069 0.000 0.870 136 M CB 1.813 34.364 32.600 -0.081 0.000 1.716 136 M HN 0.036 nan 8.290 nan 0.000 0.482 137 S N 1.964 117.634 115.700 -0.049 0.000 2.505 137 S HA 0.636 5.144 4.470 0.062 0.000 0.276 137 S C -0.840 173.719 174.600 -0.068 0.000 1.274 137 S CA -0.561 57.621 58.200 -0.031 0.000 1.053 137 S CB 0.536 63.734 63.200 -0.004 0.000 0.919 137 S HN 0.523 nan 8.310 nan 0.000 0.490 138 L N 6.011 127.184 121.223 -0.084 0.000 2.439 138 L HA 0.546 4.924 4.340 0.062 0.000 0.270 138 L C -2.709 174.140 176.870 -0.034 0.000 0.972 138 L CA -1.911 52.818 54.840 -0.185 0.000 0.836 138 L CB 1.320 43.048 42.059 -0.552 0.000 1.255 138 L HN 0.322 nan 8.230 nan 0.000 0.404 139 P HA 0.575 nan 4.420 nan 0.000 0.268 139 P C -0.249 177.150 177.300 0.166 0.000 1.204 139 P CA 0.293 63.446 63.100 0.087 0.000 0.768 139 P CB 0.663 32.390 31.700 0.044 0.000 0.842 140 G N 1.658 110.610 108.800 0.254 0.000 2.357 140 G HA2 -0.004 3.994 3.960 0.062 0.000 0.643 140 G HA3 -0.004 3.994 3.960 0.062 0.000 0.643 140 G C -1.266 173.839 174.900 0.341 0.000 1.358 140 G CA -1.154 44.123 45.100 0.295 0.000 0.986 140 G HN 0.530 nan 8.290 nan 0.000 0.620 141 R N -0.106 120.494 120.500 0.166 0.000 2.490 141 R HA 0.624 5.001 4.340 0.062 0.000 0.278 141 R C 0.141 176.368 176.300 -0.121 0.000 1.069 141 R CA -0.101 55.991 56.100 -0.013 0.000 1.080 141 R CB 1.054 31.314 30.300 -0.067 0.000 1.030 141 R HN 0.750 nan 8.270 nan 0.000 0.491 142 W N 0.924 121.994 121.300 -0.383 0.000 3.031 142 W HA 0.495 5.185 4.660 0.051 0.000 0.337 142 W C -1.352 174.999 176.519 -0.280 0.000 1.187 142 W CA -1.122 55.879 57.345 -0.573 0.000 1.166 142 W CB 0.978 29.807 29.460 -1.051 0.000 1.437 142 W HN 0.445 nan 8.180 nan 0.000 0.551 143 K N 1.604 122.071 120.400 0.112 0.000 2.427 143 K HA 0.512 4.870 4.320 0.062 0.000 0.252 143 K C -2.944 173.832 176.600 0.293 0.000 0.931 143 K CA -1.899 54.445 56.287 0.095 0.000 0.793 143 K CB 2.572 35.072 32.500 0.001 0.000 1.211 143 K HN 0.018 nan 8.250 nan 0.000 0.426 144 P HA 0.222 nan 4.420 nan 0.000 0.276 144 P C -0.338 177.043 177.300 0.134 0.000 1.230 144 P CA -0.215 63.042 63.100 0.261 0.000 0.776 144 P CB 0.523 32.381 31.700 0.263 0.000 0.888 145 I N -0.964 119.669 120.570 0.106 0.000 3.279 145 I HA 0.595 4.803 4.170 0.062 0.000 0.315 145 I C -0.978 175.191 176.117 0.087 0.000 1.225 145 I CA -1.589 59.761 61.300 0.084 0.000 0.947 145 I CB 2.107 40.154 38.000 0.079 0.000 1.293 145 I HN -0.028 nan 8.210 nan 0.000 0.468 146 M N 4.021 123.682 119.600 0.102 0.000 2.364 146 M HA 0.625 5.143 4.480 0.062 0.000 0.334 146 M C -0.610 175.808 176.300 0.197 0.000 1.107 146 M CA -0.455 54.937 55.300 0.154 0.000 0.988 146 M CB 1.541 34.248 32.600 0.179 0.000 1.673 146 M HN 0.704 nan 8.290 nan 0.000 0.441 147 I N -0.819 119.855 120.570 0.172 0.000 2.892 147 I HA 1.062 5.269 4.170 0.062 0.000 0.306 147 I C -0.203 175.846 176.117 -0.113 0.000 1.078 147 I CA -0.800 60.550 61.300 0.083 0.000 1.032 147 I CB 2.519 40.528 38.000 0.015 0.000 1.229 147 I HN 0.652 nan 8.210 nan 0.000 0.435 148 G N 1.044 109.590 108.800 -0.423 0.000 2.574 148 G HA2 0.807 4.804 3.960 0.062 0.000 0.299 148 G HA3 0.807 4.804 3.960 0.062 0.000 0.299 148 G C -0.911 173.686 174.900 -0.505 0.000 1.298 148 G CA -0.486 44.015 45.100 -0.998 0.000 0.952 148 G HN 1.108 nan 8.290 nan 0.000 0.477 149 G N -0.794 107.748 108.800 -0.431 0.000 2.896 149 G HA2 0.475 4.473 3.960 0.062 0.000 0.247 149 G HA3 0.475 4.473 3.960 0.062 0.000 0.247 149 G C -1.126 173.661 174.900 -0.188 0.000 1.187 149 G CA -0.767 44.192 45.100 -0.235 0.000 0.837 149 G HN 0.622 nan 8.290 nan 0.000 0.559 150 I N 1.550 122.050 120.570 -0.117 0.000 2.710 150 I HA 0.367 4.574 4.170 0.062 0.000 0.286 150 I C 1.536 177.606 176.117 -0.078 0.000 1.181 150 I CA 2.254 63.506 61.300 -0.080 0.000 1.430 150 I CB 0.973 38.938 38.000 -0.057 0.000 1.367 150 I HN 1.345 nan 8.210 nan 0.000 0.577 151 G N 3.227 111.995 108.800 -0.053 0.000 2.268 151 G HA2 0.043 4.041 3.960 0.062 0.000 0.240 151 G HA3 0.043 4.041 3.960 0.062 0.000 0.240 151 G C 0.600 175.485 174.900 -0.025 0.000 1.010 151 G CA -0.163 44.917 45.100 -0.034 0.000 0.618 151 G HN 1.684 nan 8.290 nan 0.000 0.516 152 G N -1.375 107.375 108.800 -0.083 0.000 2.270 152 G HA2 0.451 4.449 3.960 0.062 0.000 0.268 152 G HA3 0.451 4.449 3.960 0.062 0.000 0.268 152 G C -0.850 173.916 174.900 -0.223 0.000 1.312 152 G CA -0.189 44.902 45.100 -0.015 0.000 1.050 152 G HN 1.009 nan 8.290 nan 0.000 0.474 153 F N 0.901 120.851 119.950 -0.000 0.000 2.458 153 F HA 0.819 5.352 4.527 0.010 0.000 0.330 153 F C 1.017 176.818 175.800 0.000 0.000 1.082 153 F CA -0.324 57.676 58.000 0.001 0.000 0.995 153 F CB 1.814 40.816 39.000 0.003 0.000 1.170 153 F HN 0.632 nan 8.300 nan 0.000 0.478 154 I N -1.217 119.426 120.570 0.122 0.000 3.074 154 I HA 0.573 4.781 4.170 0.062 0.000 0.310 154 I C -1.413 174.756 176.117 0.087 0.000 1.153 154 I CA -1.297 60.051 61.300 0.080 0.000 0.993 154 I CB 2.324 40.337 38.000 0.023 0.000 1.237 154 I HN 0.345 nan 8.210 nan 0.000 0.443 155 K N 2.775 123.209 120.400 0.057 0.000 2.201 155 K HA 0.636 4.993 4.320 0.062 0.000 0.278 155 K C -0.674 175.936 176.600 0.017 0.000 1.027 155 K CA -0.636 55.678 56.287 0.046 0.000 0.909 155 K CB 1.988 34.510 32.500 0.036 0.000 1.062 155 K HN 0.587 nan 8.250 nan 0.000 0.465 156 V N -0.185 119.741 119.914 0.020 0.000 3.160 156 V HA 0.558 4.716 4.120 0.062 0.000 0.310 156 V C -0.838 175.245 176.094 -0.018 0.000 1.181 156 V CA -1.432 60.864 62.300 -0.007 0.000 1.047 156 V CB 1.898 33.730 31.823 0.016 0.000 1.068 156 V HN 0.675 nan 8.190 nan 0.000 0.441 157 R N 1.594 122.051 120.500 -0.071 0.000 2.229 157 R HA 0.472 4.850 4.340 0.062 0.000 0.328 157 R C -0.464 175.874 176.300 0.064 0.000 1.009 157 R CA -0.356 55.681 56.100 -0.105 0.000 0.864 157 R CB 1.478 31.481 30.300 -0.494 0.000 1.085 157 R HN 0.878 nan 8.270 nan 0.000 0.453 158 Q N 3.490 123.348 119.800 0.096 0.000 2.296 158 Q HA 0.179 4.556 4.340 0.062 0.000 0.257 158 Q C -1.399 174.647 176.000 0.077 0.000 0.942 158 Q CA -0.424 55.451 55.803 0.120 0.000 0.939 158 Q CB 0.697 29.492 28.738 0.096 0.000 1.198 158 Q HN 0.504 nan 8.270 nan 0.000 0.429 159 Y N 2.529 122.899 120.300 0.117 0.000 2.352 159 Y HA 0.333 4.920 4.550 0.062 0.000 0.339 159 Y C -0.243 175.702 175.900 0.075 0.000 0.992 159 Y CA -0.775 57.395 58.100 0.118 0.000 1.100 159 Y CB 1.529 40.048 38.460 0.098 0.000 1.192 159 Y HN 0.616 nan 8.280 nan 0.000 0.458 160 D N 1.774 122.289 120.400 0.192 0.000 2.326 160 D HA 0.211 4.889 4.640 0.062 0.000 0.251 160 D C -0.320 176.049 176.300 0.114 0.000 1.023 160 D CA -0.401 53.674 54.000 0.125 0.000 0.966 160 D CB 1.188 42.035 40.800 0.079 0.000 1.156 160 D HN 0.579 nan 8.370 nan 0.000 0.494 161 Q N -0.285 119.563 119.800 0.080 0.000 2.453 161 Q HA -0.171 4.206 4.340 0.062 0.000 0.294 161 Q C -0.362 175.677 176.000 0.064 0.000 1.295 161 Q CA 0.380 56.220 55.803 0.062 0.000 0.853 161 Q CB -1.046 27.724 28.738 0.054 0.000 1.193 161 Q HN 0.361 nan 8.270 nan 0.000 0.461 162 I N 1.172 121.782 120.570 0.067 0.000 2.371 162 I HA 0.229 4.437 4.170 0.062 0.000 0.290 162 I C 1.055 177.186 176.117 0.024 0.000 1.028 162 I CA -0.506 60.820 61.300 0.043 0.000 1.345 162 I CB 0.656 38.673 38.000 0.028 0.000 1.407 162 I HN 0.168 nan 8.210 nan 0.000 0.501 163 I N 7.300 127.879 120.570 0.015 0.000 2.471 163 I HA 0.243 4.450 4.170 0.062 0.000 0.286 163 I C 0.151 176.269 176.117 0.001 0.000 1.079 163 I CA 0.234 61.540 61.300 0.010 0.000 1.398 163 I CB 0.646 38.652 38.000 0.009 0.000 1.403 163 I HN 0.469 nan 8.210 nan 0.000 0.530 164 I N 6.278 126.852 120.570 0.007 0.000 2.692 164 I HA 0.341 4.549 4.170 0.062 0.000 0.293 164 I C -0.993 175.133 176.117 0.014 0.000 1.200 164 I CA -0.433 60.868 61.300 0.003 0.000 1.036 164 I CB 2.079 40.078 38.000 -0.002 0.000 1.258 164 I HN 0.558 nan 8.210 nan 0.000 0.421 165 E N 7.344 127.551 120.200 0.013 0.000 2.175 165 E HA 0.535 4.922 4.350 0.062 0.000 0.278 165 E C -1.378 175.243 176.600 0.035 0.000 0.969 165 E CA -0.751 55.664 56.400 0.026 0.000 0.796 165 E CB 1.864 31.573 29.700 0.014 0.000 1.104 165 E HN 0.510 nan 8.360 nan 0.000 0.395 166 I N 2.677 123.286 120.570 0.064 0.000 2.439 166 I HA 0.257 4.465 4.170 0.062 0.000 0.283 166 I C 0.277 176.458 176.117 0.106 0.000 1.023 166 I CA -0.396 60.940 61.300 0.061 0.000 1.100 166 I CB 1.707 39.731 38.000 0.039 0.000 1.238 166 I HN 0.696 nan 8.210 nan 0.000 0.445 167 A N 4.729 127.597 122.820 0.081 0.000 2.745 167 A HA -0.079 4.279 4.320 0.062 0.000 0.296 167 A C 1.497 179.180 177.584 0.164 0.000 1.500 167 A CA 1.013 53.114 52.037 0.107 0.000 0.766 167 A CB -1.849 17.211 19.000 0.101 0.000 1.030 167 A HN 1.928 nan 8.150 nan 0.000 0.489 168 G N -2.508 106.344 108.800 0.086 0.000 2.162 168 G HA2 -0.252 3.745 3.960 0.062 0.000 0.260 168 G HA3 -0.252 3.745 3.960 0.062 0.000 0.260 168 G C -0.086 174.764 174.900 -0.083 0.000 0.976 168 G CA 1.099 46.201 45.100 0.004 0.000 0.655 168 G HN 1.706 nan 8.290 nan 0.000 0.533 169 H N 0.349 119.419 119.070 0.001 0.000 2.458 169 H HA 0.569 5.163 4.556 0.062 0.000 0.330 169 H C 0.397 175.726 175.328 0.001 0.000 1.111 169 H CA -0.400 55.648 56.048 0.002 0.000 1.245 169 H CB 1.040 30.804 29.762 0.002 0.000 1.456 169 H HN 0.058 nan 8.280 nan 0.000 0.488 170 K N 1.998 122.448 120.400 0.083 0.000 2.276 170 K HA 0.637 4.995 4.320 0.062 0.000 0.283 170 K C -0.628 176.006 176.600 0.057 0.000 1.044 170 K CA -0.454 55.863 56.287 0.051 0.000 0.944 170 K CB 1.322 33.837 32.500 0.024 0.000 1.012 170 K HN 0.679 nan 8.250 nan 0.000 0.472 171 A N 3.823 126.668 122.820 0.042 0.000 2.498 171 A HA 0.750 5.108 4.320 0.062 0.000 0.298 171 A C -0.900 176.700 177.584 0.026 0.000 1.075 171 A CA -0.820 51.237 52.037 0.034 0.000 0.714 171 A CB 1.041 20.060 19.000 0.031 0.000 1.299 171 A HN 0.685 nan 8.150 nan 0.000 0.407 172 I N 1.464 122.050 120.570 0.026 0.000 2.497 172 I HA 0.639 4.846 4.170 0.062 0.000 0.284 172 I C 0.401 176.536 176.117 0.030 0.000 1.060 172 I CA -0.140 61.175 61.300 0.026 0.000 1.071 172 I CB 1.961 39.975 38.000 0.025 0.000 1.216 172 I HN 0.980 nan 8.210 nan 0.000 0.442 173 G N 3.314 112.134 108.800 0.035 0.000 2.500 173 G HA2 0.334 4.332 3.960 0.062 0.000 0.299 173 G HA3 0.334 4.332 3.960 0.062 0.000 0.299 173 G C -1.267 173.665 174.900 0.053 0.000 1.242 173 G CA -0.410 44.714 45.100 0.040 0.000 0.859 173 G HN 0.268 nan 8.290 nan 0.000 0.481 174 T N 0.410 114.997 114.554 0.055 0.000 2.832 174 T HA 0.533 4.920 4.350 0.062 0.000 0.296 174 T C -0.363 174.380 174.700 0.073 0.000 0.968 174 T CA 0.057 62.202 62.100 0.076 0.000 1.107 174 T CB 1.247 70.155 68.868 0.067 0.000 0.916 174 T HN 0.530 nan 8.240 nan 0.000 0.517 175 V N 5.287 125.264 119.914 0.106 0.000 2.531 175 V HA 0.427 4.584 4.120 0.062 0.000 0.301 175 V C -0.261 175.913 176.094 0.134 0.000 1.034 175 V CA -0.890 61.457 62.300 0.079 0.000 0.865 175 V CB 1.665 33.503 31.823 0.025 0.000 0.995 175 V HN 0.715 nan 8.190 nan 0.000 0.424 176 L N 5.034 126.310 121.223 0.089 0.000 2.307 176 L HA 0.698 5.076 4.340 0.062 0.000 0.282 176 L C -0.631 176.277 176.870 0.064 0.000 1.051 176 L CA -0.769 54.129 54.840 0.097 0.000 0.804 176 L CB 1.757 43.852 42.059 0.059 0.000 1.197 176 L HN 0.329 nan 8.230 nan 0.000 0.431 177 V N 1.969 121.930 119.914 0.078 0.000 2.487 177 V HA 0.928 5.086 4.120 0.062 0.000 0.298 177 V C 0.312 176.390 176.094 -0.027 0.000 1.028 177 V CA -0.234 62.073 62.300 0.012 0.000 0.860 177 V CB 1.374 33.204 31.823 0.012 0.000 0.991 177 V HN 1.026 nan 8.190 nan 0.000 0.427 178 G N 5.149 113.927 108.800 -0.037 0.000 2.340 178 G HA2 0.444 4.442 3.960 0.062 0.000 0.299 178 G HA3 0.444 4.442 3.960 0.062 0.000 0.299 178 G C -3.169 171.709 174.900 -0.036 0.000 1.291 178 G CA -0.559 44.514 45.100 -0.045 0.000 0.841 178 G HN 0.375 nan 8.290 nan 0.000 0.500 179 P HA 0.188 nan 4.420 nan 0.000 0.225 179 P C 0.295 177.581 177.300 -0.023 0.000 1.768 179 P CA 0.300 63.385 63.100 -0.025 0.000 0.943 179 P CB -0.191 31.497 31.700 -0.020 0.000 1.936 180 T N 1.825 116.364 114.554 -0.025 0.000 2.897 180 T HA 0.251 4.638 4.350 0.062 0.000 0.294 180 T C -0.939 173.746 174.700 -0.025 0.000 1.004 180 T CA -1.738 60.346 62.100 -0.026 0.000 1.106 180 T CB 0.451 69.302 68.868 -0.027 0.000 0.949 180 T HN 0.046 nan 8.240 nan 0.000 0.520 181 P HA 0.040 nan 4.420 nan 0.000 0.218 181 P C 0.304 177.591 177.300 -0.020 0.000 1.149 181 P CA 0.820 63.907 63.100 -0.022 0.000 0.817 181 P CB -0.204 31.483 31.700 -0.023 0.000 0.785 182 V N -4.511 115.390 119.914 -0.022 0.000 3.114 182 V HA 0.529 4.686 4.120 0.062 0.000 0.308 182 V C -0.842 175.239 176.094 -0.022 0.000 1.168 182 V CA -1.490 60.797 62.300 -0.020 0.000 1.015 182 V CB 1.735 33.547 31.823 -0.019 0.000 1.050 182 V HN -0.228 nan 8.190 nan 0.000 0.433 183 N N 1.889 120.576 118.700 -0.020 0.000 2.483 183 N HA 0.498 5.276 4.740 0.062 0.000 0.264 183 N C -0.788 174.710 175.510 -0.019 0.000 1.197 183 N CA 0.411 53.449 53.050 -0.021 0.000 0.927 183 N CB 0.846 39.320 38.487 -0.021 0.000 1.065 183 N HN 0.731 nan 8.380 nan 0.000 0.461 184 I N 2.927 123.485 120.570 -0.019 0.000 2.466 184 I HA 0.272 4.480 4.170 0.062 0.000 0.289 184 I C -0.474 175.634 176.117 -0.015 0.000 1.026 184 I CA -0.702 60.587 61.300 -0.019 0.000 1.078 184 I CB 1.822 39.808 38.000 -0.022 0.000 1.249 184 I HN 0.178 nan 8.210 nan 0.000 0.429 185 I N 5.303 125.864 120.570 -0.014 0.000 2.304 185 I HA 0.440 4.647 4.170 0.062 0.000 0.291 185 I C 0.814 176.924 176.117 -0.012 0.000 1.018 185 I CA -0.078 61.216 61.300 -0.011 0.000 1.260 185 I CB 0.488 38.481 38.000 -0.010 0.000 1.390 185 I HN 0.628 nan 8.210 nan 0.000 0.475 186 G N 5.724 114.519 108.800 -0.008 0.000 2.642 186 G HA2 0.425 4.422 3.960 0.062 0.000 0.291 186 G HA3 0.425 4.422 3.960 0.062 0.000 0.291 186 G C 0.829 175.725 174.900 -0.006 0.000 1.345 186 G CA -0.544 44.550 45.100 -0.009 0.000 1.043 186 G HN 0.550 nan 8.290 nan 0.000 0.528 187 R N 0.134 120.631 120.500 -0.005 0.000 2.120 187 R HA -0.128 4.249 4.340 0.062 0.000 0.234 187 R C 2.409 178.710 176.300 0.001 0.000 1.123 187 R CA 1.431 57.529 56.100 -0.004 0.000 0.975 187 R CB -0.188 30.111 30.300 -0.002 0.000 0.866 187 R HN 0.702 nan 8.270 nan 0.000 0.446 188 N N 1.328 120.031 118.700 0.006 0.000 2.205 188 N HA -0.197 4.580 4.740 0.062 0.000 0.186 188 N C 1.546 177.062 175.510 0.011 0.000 1.015 188 N CA 1.512 54.569 53.050 0.011 0.000 0.862 188 N CB -0.247 38.250 38.487 0.017 0.000 0.986 188 N HN 0.300 nan 8.380 nan 0.000 0.429 189 L N -0.606 120.622 121.223 0.008 0.000 2.425 189 L HA 0.234 4.611 4.340 0.062 0.000 0.215 189 L C 2.620 179.490 176.870 0.001 0.000 1.065 189 L CA 0.086 54.931 54.840 0.008 0.000 0.842 189 L CB -0.223 41.842 42.059 0.009 0.000 1.033 189 L HN -0.025 nan 8.230 nan 0.000 0.474 190 M N 0.327 119.924 119.600 -0.006 0.000 2.149 190 M HA -0.181 4.336 4.480 0.062 0.000 0.261 190 M C 2.433 178.723 176.300 -0.017 0.000 1.064 190 M CA 2.416 57.705 55.300 -0.018 0.000 1.102 190 M CB -0.717 31.871 32.600 -0.019 0.000 1.369 190 M HN 0.428 nan 8.290 nan 0.000 0.408 191 T N -1.726 112.824 114.554 -0.007 0.000 2.788 191 T HA -0.165 4.223 4.350 0.062 0.000 0.268 191 T C 1.670 176.371 174.700 0.000 0.000 1.044 191 T CA 1.105 63.203 62.100 -0.003 0.000 1.139 191 T CB -0.475 68.394 68.868 0.002 0.000 0.867 191 T HN 0.475 nan 8.240 nan 0.000 0.454 192 Q N 1.056 120.859 119.800 0.006 0.000 2.124 192 Q HA 0.006 4.383 4.340 0.062 0.000 0.202 192 Q C 2.392 178.404 176.000 0.020 0.000 0.977 192 Q CA 1.563 57.375 55.803 0.016 0.000 0.850 192 Q CB -0.504 28.247 28.738 0.021 0.000 0.901 192 Q HN 0.851 nan 8.270 nan 0.000 0.429 193 I N -3.929 116.642 120.570 0.003 0.000 3.812 193 I HA 0.331 4.538 4.170 0.062 0.000 0.320 193 I C 0.816 176.901 176.117 -0.053 0.000 1.276 193 I CA 0.563 61.856 61.300 -0.011 0.000 1.164 193 I CB -0.070 37.890 38.000 -0.066 0.000 1.009 193 I HN 0.166 nan 8.210 nan 0.000 0.431 194 G N 1.758 110.539 108.800 -0.031 0.000 2.160 194 G HA2 -0.215 3.782 3.960 0.062 0.000 0.244 194 G HA3 -0.215 3.782 3.960 0.062 0.000 0.244 194 G C 0.347 175.218 174.900 -0.049 0.000 1.022 194 G CA 0.024 45.106 45.100 -0.029 0.000 0.741 194 G HN 0.944 nan 8.290 nan 0.000 0.508 195 A N 0.228 123.013 122.820 -0.058 0.000 2.440 195 A HA 0.775 5.132 4.320 0.062 0.000 0.251 195 A C 0.842 178.409 177.584 -0.028 0.000 1.089 195 A CA 1.177 53.181 52.037 -0.054 0.000 0.779 195 A CB 0.415 19.379 19.000 -0.059 0.000 1.022 195 A HN 1.842 nan 8.150 nan 0.000 0.492 196 T N 0.245 114.786 114.554 -0.021 0.000 2.906 196 T HA 0.671 5.058 4.350 0.062 0.000 0.295 196 T C -0.443 174.262 174.700 0.009 0.000 1.075 196 T CA -0.756 61.342 62.100 -0.004 0.000 1.005 196 T CB 0.893 69.758 68.868 -0.005 0.000 1.136 196 T HN 0.430 nan 8.240 nan 0.000 0.498 197 L N 2.027 123.269 121.223 0.033 0.000 2.334 197 L HA 0.559 4.937 4.340 0.062 0.000 0.277 197 L C 0.068 177.000 176.870 0.102 0.000 1.075 197 L CA -0.789 54.094 54.840 0.071 0.000 0.804 197 L CB 0.917 43.032 42.059 0.094 0.000 1.174 197 L HN 0.691 nan 8.230 nan 0.000 0.438 198 N N 3.365 122.142 118.700 0.130 0.000 2.287 198 N HA 0.629 5.406 4.740 0.062 0.000 0.289 198 N C -1.284 174.340 175.510 0.191 0.000 1.066 198 N CA -0.317 52.776 53.050 0.072 0.000 0.841 198 N CB 2.901 41.394 38.487 0.009 0.000 1.599 198 N HN 0.404 nan 8.380 nan 0.000 0.476 199 F N 0.000 119.939 119.950 -0.018 0.000 2.286 199 F HA 0.000 4.564 4.527 0.062 0.000 0.279 199 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 199 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574