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 1lzq_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK VIGTVLVGPT PTNVIGRNLL TQIGCTLNF 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 0.000 177.313 177.300 0.021 0.000 1.155 101 P CA 0.000 63.119 63.100 0.031 0.000 0.800 101 P CB 0.000 31.718 31.700 0.031 0.000 0.726 102 Q N 0.828 120.644 119.800 0.026 0.000 2.347 102 Q HA 0.674 5.015 4.340 0.001 0.000 0.262 102 Q C -1.154 174.867 176.000 0.034 0.000 0.980 102 Q CA -0.697 55.123 55.803 0.029 0.000 0.867 102 Q CB 1.018 29.777 28.738 0.035 0.000 1.242 102 Q HN 0.474 nan 8.270 nan 0.000 0.453 103 I N 4.369 124.957 120.570 0.030 0.000 2.362 103 I HA 0.361 4.531 4.170 0.001 0.000 0.289 103 I C -0.154 175.990 176.117 0.044 0.000 0.994 103 I CA -0.353 60.968 61.300 0.035 0.000 1.158 103 I CB 1.510 39.520 38.000 0.016 0.000 1.315 103 I HN 0.799 nan 8.210 nan 0.000 0.451 104 T N 4.432 119.035 114.554 0.081 0.000 2.847 104 T HA 0.393 4.743 4.350 0.001 0.000 0.279 104 T C 0.538 175.253 174.700 0.027 0.000 0.984 104 T CA -0.681 61.475 62.100 0.094 0.000 0.988 104 T CB 1.373 70.402 68.868 0.270 0.000 1.040 104 T HN 0.596 nan 8.240 nan 0.000 0.528 105 L N 0.011 121.150 121.223 -0.140 0.000 2.872 105 L HA 0.328 4.668 4.340 0.001 0.000 0.245 105 L C 0.977 177.679 176.870 -0.281 0.000 1.211 105 L CA -0.561 54.158 54.840 -0.202 0.000 1.013 105 L CB -0.339 41.580 42.059 -0.234 0.000 1.326 105 L HN 0.751 nan 8.230 nan 0.000 0.525 106 W N 0.080 121.376 121.300 -0.007 0.000 2.465 106 W HA -0.030 4.631 4.660 0.001 0.000 0.268 106 W C 1.275 177.789 176.519 -0.009 0.000 1.242 106 W CA 0.283 57.623 57.345 -0.008 0.000 1.248 106 W CB 0.149 29.605 29.460 -0.006 0.000 1.118 106 W HN 0.167 nan 8.180 nan 0.000 0.587 107 Q N -0.248 119.645 119.800 0.155 0.000 2.496 107 Q HA 0.356 4.697 4.340 0.001 0.000 0.286 107 Q C -0.113 175.906 176.000 0.031 0.000 1.103 107 Q CA -1.115 54.741 55.803 0.089 0.000 0.813 107 Q CB 1.217 30.009 28.738 0.090 0.000 1.444 107 Q HN -0.014 nan 8.270 nan 0.000 0.443 108 R N 2.035 122.545 120.500 0.016 0.000 2.570 108 R HA 0.098 4.439 4.340 0.001 0.000 0.277 108 R C -1.797 174.503 176.300 -0.000 0.000 1.039 108 R CA -0.978 55.120 56.100 -0.004 0.000 1.065 108 R CB -0.111 30.186 30.300 -0.005 0.000 0.964 108 R HN 0.260 nan 8.270 nan 0.000 0.428 109 P HA 0.070 nan 4.420 nan 0.000 0.237 109 P C -0.679 176.614 177.300 -0.010 0.000 1.788 109 P CA 0.204 63.298 63.100 -0.009 0.000 1.061 109 P CB 0.088 31.777 31.700 -0.019 0.000 1.967 110 L N 2.734 123.954 121.223 -0.005 0.000 2.326 110 L HA 0.473 4.814 4.340 0.001 0.000 0.278 110 L C 0.896 177.762 176.870 -0.007 0.000 1.092 110 L CA -0.748 54.088 54.840 -0.007 0.000 0.810 110 L CB 1.572 43.629 42.059 -0.004 0.000 1.153 110 L HN 0.113 nan 8.230 nan 0.000 0.439 111 V N -0.747 119.160 119.914 -0.011 0.000 3.160 111 V HA 0.604 4.724 4.120 0.001 0.000 0.310 111 V C -0.222 175.867 176.094 -0.009 0.000 1.181 111 V CA -0.657 61.637 62.300 -0.011 0.000 1.047 111 V CB 1.969 33.780 31.823 -0.020 0.000 1.068 111 V HN 0.625 nan 8.190 nan 0.000 0.441 112 T N 3.972 118.523 114.554 -0.005 0.000 2.771 112 T HA 0.693 5.044 4.350 0.001 0.000 0.291 112 T C -0.066 174.632 174.700 -0.004 0.000 0.954 112 T CA 0.012 62.109 62.100 -0.003 0.000 1.045 112 T CB 0.470 69.339 68.868 0.001 0.000 0.917 112 T HN 0.939 nan 8.240 nan 0.000 0.484 113 I N 0.036 120.602 120.570 -0.007 0.000 2.740 113 I HA 0.749 4.919 4.170 0.001 0.000 0.303 113 I C -0.727 175.385 176.117 -0.007 0.000 1.044 113 I CA -1.198 60.098 61.300 -0.007 0.000 1.064 113 I CB 2.259 40.251 38.000 -0.013 0.000 1.249 113 I HN 0.370 nan 8.210 nan 0.000 0.433 114 K N 5.882 126.279 120.400 -0.005 0.000 2.413 114 K HA 0.654 4.974 4.320 0.001 0.000 0.257 114 K C -1.934 174.658 176.600 -0.013 0.000 0.946 114 K CA -0.669 55.613 56.287 -0.008 0.000 0.823 114 K CB 2.095 34.593 32.500 -0.002 0.000 1.109 114 K HN 0.852 nan 8.250 nan 0.000 0.427 115 I N 2.825 123.380 120.570 -0.024 0.000 2.571 115 I HA 0.331 4.502 4.170 0.001 0.000 0.289 115 I C 0.230 176.319 176.117 -0.046 0.000 1.115 115 I CA 0.108 61.387 61.300 -0.035 0.000 1.045 115 I CB 1.704 39.677 38.000 -0.045 0.000 1.238 115 I HN 0.901 nan 8.210 nan 0.000 0.424 116 G N 4.631 113.404 108.800 -0.045 0.000 2.221 116 G HA2 -0.127 3.833 3.960 0.001 0.000 0.265 116 G HA3 -0.127 3.833 3.960 0.001 0.000 0.265 116 G C 1.030 175.909 174.900 -0.035 0.000 1.041 116 G CA 0.457 45.527 45.100 -0.050 0.000 0.807 116 G HN 2.057 nan 8.290 nan 0.000 0.502 117 G N -2.055 106.731 108.800 -0.024 0.000 2.184 117 G HA2 -0.244 3.716 3.960 0.001 0.000 0.264 117 G HA3 -0.244 3.716 3.960 0.001 0.000 0.264 117 G C 0.279 175.168 174.900 -0.018 0.000 0.975 117 G CA 1.271 46.360 45.100 -0.017 0.000 0.642 117 G HN 1.314 nan 8.290 nan 0.000 0.536 118 Q N -0.388 119.397 119.800 -0.024 0.000 2.266 118 Q HA 0.747 5.087 4.340 0.001 0.000 0.261 118 Q C -0.038 175.950 176.000 -0.021 0.000 0.985 118 Q CA -0.795 54.994 55.803 -0.023 0.000 0.873 118 Q CB 1.976 30.696 28.738 -0.031 0.000 1.306 118 Q HN 0.327 nan 8.270 nan 0.000 0.447 119 L N 1.985 123.198 121.223 -0.016 0.000 2.289 119 L HA 0.549 4.889 4.340 0.001 0.000 0.285 119 L C -0.262 176.599 176.870 -0.016 0.000 1.049 119 L CA -0.373 54.459 54.840 -0.013 0.000 0.804 119 L CB 0.880 42.934 42.059 -0.009 0.000 1.195 119 L HN 0.494 nan 8.230 nan 0.000 0.428 120 K N 1.632 122.022 120.400 -0.016 0.000 2.495 120 K HA 0.512 4.832 4.320 0.001 0.000 0.268 120 K C -1.398 175.193 176.600 -0.014 0.000 1.008 120 K CA -0.939 55.338 56.287 -0.017 0.000 0.882 120 K CB 2.442 34.928 32.500 -0.024 0.000 1.443 120 K HN 0.319 nan 8.250 nan 0.000 0.447 121 E N 0.523 120.714 120.200 -0.014 0.000 2.171 121 E HA 0.640 4.990 4.350 0.001 0.000 0.271 121 E C -1.736 174.855 176.600 -0.015 0.000 0.916 121 E CA -0.489 55.904 56.400 -0.012 0.000 0.774 121 E CB 1.717 31.412 29.700 -0.010 0.000 1.128 121 E HN 0.603 nan 8.360 nan 0.000 0.403 122 A N 3.416 126.227 122.820 -0.016 0.000 2.515 122 A HA 0.640 4.960 4.320 0.001 0.000 0.296 122 A C -1.733 175.840 177.584 -0.019 0.000 1.094 122 A CA -0.785 51.241 52.037 -0.019 0.000 0.718 122 A CB 1.120 20.108 19.000 -0.021 0.000 1.307 122 A HN 0.576 nan 8.150 nan 0.000 0.408 123 L N 1.619 122.830 121.223 -0.020 0.000 2.264 123 L HA 0.508 4.848 4.340 0.001 0.000 0.289 123 L C -0.715 176.141 176.870 -0.024 0.000 1.044 123 L CA -0.222 54.606 54.840 -0.021 0.000 0.807 123 L CB 0.622 42.668 42.059 -0.022 0.000 1.192 123 L HN 0.594 nan 8.230 nan 0.000 0.425 124 L N 5.063 126.271 121.223 -0.025 0.000 2.456 124 L HA 0.217 4.557 4.340 0.001 0.000 0.277 124 L C -0.419 176.434 176.870 -0.028 0.000 1.124 124 L CA 0.050 54.873 54.840 -0.028 0.000 0.880 124 L CB 0.178 42.219 42.059 -0.030 0.000 1.192 124 L HN 0.608 nan 8.230 nan 0.000 0.463 125 D N 1.854 122.238 120.400 -0.027 0.000 2.461 125 D HA 0.119 4.759 4.640 0.001 0.000 0.240 125 D C 1.190 177.476 176.300 -0.024 0.000 1.094 125 D CA -0.414 53.569 54.000 -0.028 0.000 0.868 125 D CB 1.428 42.211 40.800 -0.029 0.000 1.062 125 D HN 0.556 nan 8.370 nan 0.000 0.530 126 T N -0.150 114.390 114.554 -0.023 0.000 3.007 126 T HA 0.015 4.366 4.350 0.001 0.000 0.270 126 T C 1.664 176.354 174.700 -0.018 0.000 1.107 126 T CA 0.604 62.694 62.100 -0.017 0.000 1.118 126 T CB 0.052 68.913 68.868 -0.011 0.000 0.889 126 T HN 0.316 nan 8.240 nan 0.000 0.506 127 G N 0.554 109.339 108.800 -0.025 0.000 3.088 127 G HA2 0.526 4.487 3.960 0.001 0.000 0.212 127 G HA3 0.526 4.487 3.960 0.001 0.000 0.212 127 G C 0.322 175.204 174.900 -0.029 0.000 1.173 127 G CA -0.016 45.067 45.100 -0.028 0.000 0.779 127 G HN 0.804 nan 8.290 nan 0.000 0.540 128 A N 0.310 123.114 122.820 -0.026 0.000 2.287 128 A HA 0.548 4.868 4.320 0.001 0.000 0.317 128 A C 0.606 178.180 177.584 -0.018 0.000 1.220 128 A CA -0.552 51.469 52.037 -0.027 0.000 0.835 128 A CB 1.012 19.995 19.000 -0.027 0.000 1.180 128 A HN 0.062 nan 8.150 nan 0.000 0.500 129 D N 0.976 121.367 120.400 -0.016 0.000 2.183 129 D HA -0.042 4.598 4.640 0.001 0.000 0.203 129 D C -0.138 176.161 176.300 -0.003 0.000 0.969 129 D CA 1.330 55.326 54.000 -0.007 0.000 0.842 129 D CB 0.262 41.060 40.800 -0.003 0.000 0.957 129 D HN 0.612 nan 8.370 nan 0.000 0.484 130 D N 0.087 120.484 120.400 -0.005 0.000 2.340 130 D HA 0.247 4.887 4.640 0.001 0.000 0.243 130 D C -0.218 176.080 176.300 -0.003 0.000 0.988 130 D CA -0.241 53.760 54.000 0.001 0.000 0.959 130 D CB 1.555 42.359 40.800 0.006 0.000 1.226 130 D HN -0.272 nan 8.370 nan 0.000 0.509 131 T N 0.636 115.192 114.554 0.003 0.000 2.744 131 T HA 0.422 4.773 4.350 0.001 0.000 0.291 131 T C -0.129 174.570 174.700 -0.001 0.000 0.957 131 T CA -0.517 61.582 62.100 -0.002 0.000 1.002 131 T CB 0.799 69.668 68.868 0.001 0.000 0.919 131 T HN 0.049 nan 8.240 nan 0.000 0.468 132 V N 5.572 125.480 119.914 -0.010 0.000 2.487 132 V HA 0.531 4.651 4.120 0.001 0.000 0.298 132 V C -0.310 175.772 176.094 -0.020 0.000 1.028 132 V CA -0.929 61.364 62.300 -0.012 0.000 0.860 132 V CB 1.428 33.242 31.823 -0.016 0.000 0.991 132 V HN 0.724 nan 8.190 nan 0.000 0.427 133 L N 3.075 124.284 121.223 -0.024 0.000 2.334 133 L HA 0.596 4.937 4.340 0.001 0.000 0.273 133 L C 0.567 177.414 176.870 -0.038 0.000 1.013 133 L CA -0.728 54.091 54.840 -0.035 0.000 0.816 133 L CB 1.914 43.945 42.059 -0.048 0.000 1.278 133 L HN 0.619 nan 8.230 nan 0.000 0.431 134 E N 1.229 121.407 120.200 -0.037 0.000 2.455 134 E HA 0.009 4.360 4.350 0.001 0.000 0.259 134 E C -0.475 176.097 176.600 -0.046 0.000 1.245 134 E CA -0.509 55.870 56.400 -0.036 0.000 1.013 134 E CB 0.399 30.080 29.700 -0.031 0.000 0.978 134 E HN 0.378 nan 8.360 nan 0.000 0.479 135 E N 1.070 121.243 120.200 -0.043 0.000 2.529 135 E HA -0.017 4.333 4.350 0.001 0.000 0.259 135 E C 0.072 176.637 176.600 -0.059 0.000 0.966 135 E CA 0.865 57.234 56.400 -0.052 0.000 0.937 135 E CB 0.038 29.714 29.700 -0.040 0.000 0.923 135 E HN 0.399 nan 8.360 nan 0.000 0.468 136 M N -1.156 118.396 119.600 -0.080 0.000 2.643 136 M HA 0.336 4.816 4.480 0.001 0.000 0.276 136 M C -1.070 175.161 176.300 -0.114 0.000 1.200 136 M CA -0.882 54.365 55.300 -0.089 0.000 0.863 136 M CB 1.952 34.492 32.600 -0.099 0.000 1.711 136 M HN 0.133 nan 8.290 nan 0.000 0.492 137 S N 2.072 117.716 115.700 -0.094 0.000 2.448 137 S HA 0.706 5.176 4.470 0.001 0.000 0.279 137 S C -0.763 173.749 174.600 -0.148 0.000 1.195 137 S CA -0.627 57.520 58.200 -0.088 0.000 1.051 137 S CB 0.596 63.771 63.200 -0.042 0.000 0.948 137 S HN 0.562 nan 8.310 nan 0.000 0.493 138 L N 3.700 124.787 121.223 -0.227 0.000 2.370 138 L HA 0.731 5.072 4.340 0.001 0.000 0.266 138 L C -2.399 174.389 176.870 -0.135 0.000 1.002 138 L CA -1.859 52.772 54.840 -0.349 0.000 0.818 138 L CB 1.438 42.934 42.059 -0.938 0.000 1.325 138 L HN 0.502 nan 8.230 nan 0.000 0.418 139 P HA 0.809 nan 4.420 nan 0.000 0.283 139 P C -0.561 176.852 177.300 0.188 0.000 1.278 139 P CA -0.282 62.865 63.100 0.079 0.000 0.834 139 P CB 1.138 32.862 31.700 0.041 0.000 1.150 140 G N 0.023 108.948 108.800 0.208 0.000 2.685 140 G HA2 0.067 4.028 3.960 0.001 0.000 0.387 140 G HA3 0.067 4.028 3.960 0.001 0.000 0.387 140 G C -0.550 174.533 174.900 0.305 0.000 1.324 140 G CA -0.301 44.938 45.100 0.231 0.000 0.878 140 G HN 0.854 nan 8.290 nan 0.000 0.527 141 R N -0.461 120.165 120.500 0.210 0.000 2.524 141 R HA 0.922 5.262 4.340 0.001 0.000 0.236 141 R C 0.634 176.997 176.300 0.105 0.000 1.240 141 R CA 0.176 56.342 56.100 0.110 0.000 1.111 141 R CB 0.538 30.825 30.300 -0.021 0.000 1.436 141 R HN 1.873 nan 8.270 nan 0.000 0.573 142 W N -2.851 118.295 121.300 -0.257 0.000 2.791 142 W HA 0.474 5.135 4.660 0.001 0.000 0.419 142 W C -1.924 174.461 176.519 -0.223 0.000 1.082 142 W CA -0.992 56.114 57.345 -0.398 0.000 1.154 142 W CB 0.503 29.441 29.460 -0.869 0.000 1.472 142 W HN 0.722 nan 8.180 nan 0.000 0.584 143 K N 0.274 120.813 120.400 0.232 0.000 2.523 143 K HA 0.558 4.879 4.320 0.001 0.000 0.257 143 K C -3.129 173.683 176.600 0.354 0.000 0.932 143 K CA -1.789 54.563 56.287 0.107 0.000 0.812 143 K CB 2.715 35.222 32.500 0.012 0.000 1.326 143 K HN -0.168 nan 8.250 nan 0.000 0.433 144 P HA 0.106 nan 4.420 nan 0.000 0.270 144 P C -1.194 176.195 177.300 0.148 0.000 1.223 144 P CA -0.327 62.946 63.100 0.288 0.000 0.785 144 P CB 0.551 32.388 31.700 0.228 0.000 0.923 145 K N 0.943 121.412 120.400 0.115 0.000 2.597 145 K HA 0.526 4.846 4.320 0.001 0.000 0.282 145 K C -1.687 174.966 176.600 0.088 0.000 0.975 145 K CA -0.618 55.721 56.287 0.088 0.000 0.867 145 K CB 1.249 33.795 32.500 0.077 0.000 1.465 145 K HN 0.318 nan 8.250 nan 0.000 0.417 146 M N 4.249 123.913 119.600 0.106 0.000 2.464 146 M HA 0.512 4.992 4.480 0.001 0.000 0.308 146 M C -0.582 175.831 176.300 0.187 0.000 1.127 146 M CA -0.925 54.469 55.300 0.156 0.000 0.913 146 M CB 1.679 34.388 32.600 0.183 0.000 1.689 146 M HN 0.616 nan 8.290 nan 0.000 0.445 147 I N -0.993 119.671 120.570 0.158 0.000 2.828 147 I HA 1.010 5.180 4.170 0.001 0.000 0.302 147 I C -0.296 175.712 176.117 -0.182 0.000 1.101 147 I CA -0.873 60.448 61.300 0.036 0.000 1.031 147 I CB 2.347 40.339 38.000 -0.013 0.000 1.231 147 I HN 0.663 nan 8.210 nan 0.000 0.427 148 G N 1.227 109.740 108.800 -0.479 0.000 2.498 148 G HA2 0.835 4.795 3.960 0.001 0.000 0.312 148 G HA3 0.835 4.795 3.960 0.001 0.000 0.312 148 G C -0.784 173.850 174.900 -0.444 0.000 1.230 148 G CA -0.582 43.966 45.100 -0.920 0.000 0.968 148 G HN 1.134 nan 8.290 nan 0.000 0.481 149 G N -0.787 107.790 108.800 -0.373 0.000 2.753 149 G HA2 0.415 4.375 3.960 0.001 0.000 0.303 149 G HA3 0.415 4.375 3.960 0.001 0.000 0.303 149 G C 0.572 175.375 174.900 -0.161 0.000 1.242 149 G CA -0.330 44.648 45.100 -0.204 0.000 0.810 149 G HN 0.492 nan 8.290 nan 0.000 0.515 150 I N 1.077 121.586 120.570 -0.101 0.000 2.113 150 I HA -0.136 4.035 4.170 0.001 0.000 0.242 150 I C 2.698 178.782 176.117 -0.056 0.000 1.057 150 I CA 2.834 64.092 61.300 -0.070 0.000 1.314 150 I CB -0.179 37.791 38.000 -0.050 0.000 1.022 150 I HN 0.568 nan 8.210 nan 0.000 0.408 151 G N -1.815 106.954 108.800 -0.052 0.000 3.088 151 G HA2 0.507 4.467 3.960 0.001 0.000 0.217 151 G HA3 0.507 4.467 3.960 0.001 0.000 0.217 151 G C 0.620 175.517 174.900 -0.004 0.000 1.159 151 G CA 0.580 45.666 45.100 -0.023 0.000 0.760 151 G HN 0.791 nan 8.290 nan 0.000 0.550 152 G N -0.874 107.901 108.800 -0.042 0.000 2.403 152 G HA2 0.308 4.268 3.960 0.001 0.000 0.223 152 G HA3 0.308 4.268 3.960 0.001 0.000 0.223 152 G C -1.597 173.252 174.900 -0.085 0.000 1.287 152 G CA -1.047 44.080 45.100 0.044 0.000 0.982 152 G HN 0.104 nan 8.290 nan 0.000 0.471 153 F N 0.845 120.795 119.950 0.000 0.000 2.546 153 F HA 0.796 5.324 4.527 0.001 0.000 0.320 153 F C 0.640 176.440 175.800 0.001 0.000 1.076 153 F CA -0.766 57.235 58.000 0.001 0.000 0.928 153 F CB 2.216 41.218 39.000 0.003 0.000 1.189 153 F HN 0.609 nan 8.300 nan 0.000 0.465 154 I N -0.569 120.092 120.570 0.151 0.000 2.934 154 I HA 0.614 4.784 4.170 0.001 0.000 0.306 154 I C -1.363 174.810 176.117 0.093 0.000 1.110 154 I CA -1.127 60.228 61.300 0.091 0.000 1.019 154 I CB 2.297 40.317 38.000 0.033 0.000 1.227 154 I HN 0.458 nan 8.210 nan 0.000 0.434 155 K N 3.352 123.790 120.400 0.063 0.000 2.159 155 K HA 0.737 5.057 4.320 0.001 0.000 0.266 155 K C -1.006 175.605 176.600 0.018 0.000 0.975 155 K CA -0.662 55.658 56.287 0.054 0.000 0.865 155 K CB 1.778 34.310 32.500 0.053 0.000 1.087 155 K HN 0.681 nan 8.250 nan 0.000 0.446 156 V N 0.528 120.449 119.914 0.011 0.000 3.078 156 V HA 0.618 4.738 4.120 0.001 0.000 0.311 156 V C -0.997 175.049 176.094 -0.080 0.000 1.138 156 V CA -1.252 61.028 62.300 -0.035 0.000 1.007 156 V CB 1.790 33.608 31.823 -0.009 0.000 1.045 156 V HN 0.769 nan 8.190 nan 0.000 0.432 157 R N 2.054 122.425 120.500 -0.216 0.000 2.349 157 R HA 0.501 4.841 4.340 0.001 0.000 0.299 157 R C -0.598 175.597 176.300 -0.174 0.000 1.027 157 R CA -0.468 55.364 56.100 -0.447 0.000 0.958 157 R CB 1.569 31.152 30.300 -1.196 0.000 1.047 157 R HN 0.907 nan 8.270 nan 0.000 0.468 158 Q N 3.476 123.238 119.800 -0.065 0.000 2.372 158 Q HA 0.210 4.551 4.340 0.001 0.000 0.259 158 Q C -1.511 174.468 176.000 -0.034 0.000 0.993 158 Q CA -0.538 55.278 55.803 0.022 0.000 0.854 158 Q CB 0.824 29.603 28.738 0.068 0.000 1.231 158 Q HN 0.559 nan 8.270 nan 0.000 0.462 159 Y N 2.533 122.883 120.300 0.084 0.000 2.328 159 Y HA 0.294 4.844 4.550 0.001 0.000 0.337 159 Y C -0.189 175.751 175.900 0.068 0.000 1.008 159 Y CA -0.685 57.474 58.100 0.098 0.000 1.129 159 Y CB 1.342 39.834 38.460 0.054 0.000 1.185 159 Y HN 0.618 nan 8.280 nan 0.000 0.476 160 D N 0.887 121.403 120.400 0.193 0.000 2.385 160 D HA 0.149 4.789 4.640 0.001 0.000 0.254 160 D C -0.367 176.002 176.300 0.116 0.000 1.053 160 D CA -0.688 53.388 54.000 0.126 0.000 0.992 160 D CB 0.860 41.710 40.800 0.084 0.000 1.145 160 D HN 0.543 nan 8.370 nan 0.000 0.523 161 Q N 0.047 119.896 119.800 0.080 0.000 2.431 161 Q HA -0.185 4.155 4.340 0.001 0.000 0.344 161 Q C -1.218 174.821 176.000 0.066 0.000 1.384 161 Q CA 0.292 56.133 55.803 0.063 0.000 0.984 161 Q CB -0.785 27.987 28.738 0.056 0.000 1.204 161 Q HN 0.263 nan 8.270 nan 0.000 0.392 162 I N 2.169 122.776 120.570 0.062 0.000 2.377 162 I HA 0.269 4.439 4.170 0.001 0.000 0.293 162 I C 0.242 176.373 176.117 0.023 0.000 0.987 162 I CA -0.876 60.448 61.300 0.041 0.000 1.185 162 I CB 1.223 39.239 38.000 0.028 0.000 1.341 162 I HN 0.397 nan 8.210 nan 0.000 0.455 163 L N 8.169 129.401 121.223 0.014 0.000 2.331 163 L HA 0.532 4.873 4.340 0.001 0.000 0.278 163 L C -0.551 176.320 176.870 0.003 0.000 1.106 163 L CA 0.347 55.194 54.840 0.012 0.000 0.824 163 L CB 0.678 42.744 42.059 0.010 0.000 1.142 163 L HN 0.560 nan 8.230 nan 0.000 0.443 164 I N 3.719 124.294 120.570 0.008 0.000 2.656 164 I HA 0.407 4.577 4.170 0.001 0.000 0.292 164 I C -1.384 174.742 176.117 0.016 0.000 1.144 164 I CA -0.495 60.807 61.300 0.004 0.000 1.038 164 I CB 1.961 39.961 38.000 -0.001 0.000 1.244 164 I HN 0.767 nan 8.210 nan 0.000 0.420 165 E N 7.527 127.736 120.200 0.015 0.000 2.129 165 E HA 0.535 4.885 4.350 0.001 0.000 0.268 165 E C -1.511 175.105 176.600 0.027 0.000 0.900 165 E CA -0.566 55.853 56.400 0.031 0.000 0.755 165 E CB 1.351 31.066 29.700 0.026 0.000 1.117 165 E HN 0.519 nan 8.360 nan 0.000 0.410 166 I N 4.417 125.010 120.570 0.037 0.000 2.382 166 I HA 0.186 4.356 4.170 0.001 0.000 0.286 166 I C -0.100 176.025 176.117 0.012 0.000 1.002 166 I CA -0.937 60.365 61.300 0.004 0.000 1.135 166 I CB 1.332 39.312 38.000 -0.033 0.000 1.288 166 I HN 0.737 nan 8.210 nan 0.000 0.448 167 C N 5.607 124.917 119.300 0.016 0.000 3.886 167 C HA -0.167 4.294 4.460 0.001 0.000 0.295 167 C C 1.679 176.764 174.990 0.158 0.000 1.411 167 C CA 0.695 59.740 59.018 0.045 0.000 2.059 167 C CB -2.688 25.048 27.740 -0.007 0.000 1.329 167 C HN 1.312 nan 8.230 nan 0.000 0.670 168 G N -1.132 107.747 108.800 0.132 0.000 2.267 168 G HA2 -0.264 3.697 3.960 0.001 0.000 0.257 168 G HA3 -0.264 3.697 3.960 0.001 0.000 0.257 168 G C -0.085 174.911 174.900 0.159 0.000 0.998 168 G CA 0.568 45.748 45.100 0.134 0.000 0.620 168 G HN 0.899 nan 8.290 nan 0.000 0.529 169 H N 1.409 120.480 119.070 0.001 0.000 2.604 169 H HA 0.385 4.941 4.556 0.000 0.000 0.306 169 H C 0.159 175.488 175.328 0.001 0.000 1.075 169 H CA -0.387 55.662 56.048 0.001 0.000 1.357 169 H CB 0.785 30.549 29.762 0.002 0.000 1.426 169 H HN 0.220 nan 8.280 nan 0.000 0.470 170 K N 2.839 123.299 120.400 0.099 0.000 2.174 170 K HA 0.372 4.693 4.320 0.001 0.000 0.275 170 K C -0.257 176.380 176.600 0.061 0.000 1.015 170 K CA -0.542 55.781 56.287 0.060 0.000 0.933 170 K CB 1.563 34.080 32.500 0.029 0.000 1.025 170 K HN 0.367 nan 8.250 nan 0.000 0.463 171 V N -0.312 119.630 119.914 0.047 0.000 3.147 171 V HA 0.610 4.731 4.120 0.001 0.000 0.306 171 V C -0.843 175.269 176.094 0.030 0.000 1.209 171 V CA -1.101 61.223 62.300 0.040 0.000 1.023 171 V CB 1.767 33.614 31.823 0.040 0.000 1.059 171 V HN 0.653 nan 8.190 nan 0.000 0.435 172 I N 1.709 122.296 120.570 0.028 0.000 2.498 172 I HA 0.904 5.074 4.170 0.001 0.000 0.290 172 I C 0.490 176.625 176.117 0.030 0.000 1.032 172 I CA -0.087 61.230 61.300 0.028 0.000 1.073 172 I CB 1.871 39.888 38.000 0.028 0.000 1.251 172 I HN 1.177 nan 8.210 nan 0.000 0.426 173 G N 3.288 112.109 108.800 0.035 0.000 2.489 173 G HA2 0.361 4.321 3.960 0.001 0.000 0.305 173 G HA3 0.361 4.321 3.960 0.001 0.000 0.305 173 G C -1.357 173.573 174.900 0.051 0.000 1.311 173 G CA -0.427 44.696 45.100 0.038 0.000 0.813 173 G HN 0.342 nan 8.290 nan 0.000 0.480 174 T N 0.059 114.645 114.554 0.053 0.000 2.889 174 T HA 0.576 4.927 4.350 0.001 0.000 0.291 174 T C -0.330 174.411 174.700 0.068 0.000 0.995 174 T CA -0.112 62.031 62.100 0.072 0.000 1.092 174 T CB 1.519 70.426 68.868 0.065 0.000 0.954 174 T HN 0.517 nan 8.240 nan 0.000 0.506 175 V N 4.065 124.038 119.914 0.098 0.000 2.709 175 V HA 0.492 4.612 4.120 0.001 0.000 0.308 175 V C -0.582 175.584 176.094 0.120 0.000 1.062 175 V CA -0.916 61.429 62.300 0.075 0.000 0.901 175 V CB 1.935 33.779 31.823 0.035 0.000 1.003 175 V HN 0.696 nan 8.190 nan 0.000 0.425 176 L N 4.610 125.877 121.223 0.073 0.000 2.322 176 L HA 0.733 5.073 4.340 0.001 0.000 0.281 176 L C -0.839 176.054 176.870 0.039 0.000 1.014 176 L CA -0.855 54.028 54.840 0.071 0.000 0.815 176 L CB 1.894 43.976 42.059 0.038 0.000 1.247 176 L HN 0.322 nan 8.230 nan 0.000 0.421 177 V N 1.892 121.831 119.914 0.041 0.000 2.448 177 V HA 0.950 5.071 4.120 0.001 0.000 0.295 177 V C 0.353 176.417 176.094 -0.049 0.000 1.025 177 V CA -0.247 62.045 62.300 -0.013 0.000 0.859 177 V CB 1.304 33.115 31.823 -0.021 0.000 0.988 177 V HN 1.016 nan 8.190 nan 0.000 0.431 178 G N 4.645 113.418 108.800 -0.045 0.000 2.427 178 G HA2 0.460 4.420 3.960 0.001 0.000 0.306 178 G HA3 0.460 4.420 3.960 0.001 0.000 0.306 178 G C -3.117 171.764 174.900 -0.031 0.000 1.280 178 G CA -0.519 44.554 45.100 -0.044 0.000 0.837 178 G HN 0.403 nan 8.290 nan 0.000 0.482 179 P HA 0.183 nan 4.420 nan 0.000 0.226 179 P C 0.078 177.370 177.300 -0.015 0.000 1.783 179 P CA 0.444 63.535 63.100 -0.016 0.000 0.980 179 P CB -0.125 31.570 31.700 -0.008 0.000 1.967 180 T N 1.049 115.592 114.554 -0.020 0.000 2.875 180 T HA 0.365 4.715 4.350 0.001 0.000 0.284 180 T C -1.546 173.141 174.700 -0.020 0.000 0.995 180 T CA -2.157 59.930 62.100 -0.021 0.000 1.060 180 T CB 0.997 69.850 68.868 -0.024 0.000 0.967 180 T HN -0.084 nan 8.240 nan 0.000 0.476 181 P HA 0.077 nan 4.420 nan 0.000 0.215 181 P C 0.159 177.448 177.300 -0.019 0.000 1.157 181 P CA 0.919 64.009 63.100 -0.018 0.000 0.863 181 P CB 0.163 31.853 31.700 -0.018 0.000 0.787 182 T N -0.542 114.000 114.554 -0.021 0.000 2.916 182 T HA 0.313 4.663 4.350 0.001 0.000 0.292 182 T C -0.312 174.374 174.700 -0.023 0.000 1.064 182 T CA -0.756 61.332 62.100 -0.021 0.000 1.011 182 T CB 0.847 69.703 68.868 -0.020 0.000 1.152 182 T HN -0.208 nan 8.240 nan 0.000 0.510 183 N N 2.102 120.789 118.700 -0.023 0.000 2.497 183 N HA 0.397 5.137 4.740 0.001 0.000 0.271 183 N C -0.427 175.069 175.510 -0.023 0.000 1.142 183 N CA -0.184 52.852 53.050 -0.024 0.000 0.965 183 N CB 1.233 39.706 38.487 -0.024 0.000 1.077 183 N HN 0.514 nan 8.380 nan 0.000 0.462 184 V N 0.152 120.052 119.914 -0.023 0.000 2.588 184 V HA 0.524 4.645 4.120 0.001 0.000 0.304 184 V C -0.311 175.770 176.094 -0.021 0.000 1.042 184 V CA -0.960 61.326 62.300 -0.023 0.000 0.877 184 V CB 1.839 33.647 31.823 -0.026 0.000 0.996 184 V HN 0.286 nan 8.190 nan 0.000 0.425 185 I N 5.009 125.566 120.570 -0.022 0.000 2.297 185 I HA 0.597 4.767 4.170 0.001 0.000 0.291 185 I C 1.065 177.170 176.117 -0.019 0.000 1.033 185 I CA 0.319 61.607 61.300 -0.020 0.000 1.253 185 I CB 0.672 38.658 38.000 -0.024 0.000 1.396 185 I HN 0.935 nan 8.210 nan 0.000 0.476 186 G N 5.714 114.505 108.800 -0.014 0.000 2.537 186 G HA2 0.343 4.303 3.960 0.001 0.000 0.297 186 G HA3 0.343 4.303 3.960 0.001 0.000 0.297 186 G C 0.875 175.770 174.900 -0.010 0.000 1.310 186 G CA -0.516 44.576 45.100 -0.013 0.000 1.027 186 G HN 0.569 nan 8.290 nan 0.000 0.505 187 R N -0.478 120.018 120.500 -0.008 0.000 2.193 187 R HA -0.130 4.210 4.340 0.001 0.000 0.229 187 R C 2.315 178.615 176.300 0.000 0.000 1.110 187 R CA 1.535 57.632 56.100 -0.005 0.000 0.988 187 R CB -0.289 30.010 30.300 -0.003 0.000 0.871 187 R HN 0.793 nan 8.270 nan 0.000 0.458 188 N N 0.292 118.994 118.700 0.003 0.000 2.289 188 N HA -0.157 4.584 4.740 0.001 0.000 0.184 188 N C 1.508 177.023 175.510 0.009 0.000 1.016 188 N CA 1.033 54.088 53.050 0.009 0.000 0.872 188 N CB -0.111 38.385 38.487 0.014 0.000 0.973 188 N HN 0.191 nan 8.380 nan 0.000 0.433 189 L N -0.376 120.849 121.223 0.003 0.000 2.425 189 L HA 0.206 4.546 4.340 0.001 0.000 0.215 189 L C 2.101 178.967 176.870 -0.006 0.000 1.065 189 L CA 0.044 54.886 54.840 0.002 0.000 0.842 189 L CB -0.184 41.874 42.059 -0.001 0.000 1.033 189 L HN 0.164 nan 8.230 nan 0.000 0.474 190 L N 0.259 121.475 121.223 -0.013 0.000 2.083 190 L HA -0.188 4.153 4.340 0.001 0.000 0.209 190 L C 2.823 179.685 176.870 -0.013 0.000 1.083 190 L CA 1.958 56.785 54.840 -0.022 0.000 0.752 190 L CB -0.989 41.058 42.059 -0.020 0.000 0.899 190 L HN 0.451 nan 8.230 nan 0.000 0.433 191 T N -3.736 110.816 114.554 -0.003 0.000 2.788 191 T HA -0.255 4.096 4.350 0.001 0.000 0.268 191 T C 1.801 176.508 174.700 0.011 0.000 1.044 191 T CA 1.054 63.156 62.100 0.004 0.000 1.139 191 T CB -0.265 68.607 68.868 0.007 0.000 0.867 191 T HN 0.152 nan 8.240 nan 0.000 0.454 192 Q N 1.210 121.019 119.800 0.014 0.000 2.226 192 Q HA 0.108 4.449 4.340 0.001 0.000 0.204 192 Q C 2.010 178.037 176.000 0.046 0.000 0.975 192 Q CA 1.181 57.001 55.803 0.027 0.000 0.866 192 Q CB -0.523 28.232 28.738 0.027 0.000 0.915 192 Q HN 0.938 nan 8.270 nan 0.000 0.440 193 I N -5.338 115.247 120.570 0.024 0.000 3.941 193 I HA 0.436 4.607 4.170 0.001 0.000 0.335 193 I C 0.754 176.890 176.117 0.032 0.000 1.402 193 I CA 0.324 61.647 61.300 0.039 0.000 1.112 193 I CB -0.056 37.856 38.000 -0.148 0.000 1.043 193 I HN 0.112 nan 8.210 nan 0.000 0.395 194 G N 1.981 110.797 108.800 0.026 0.000 2.273 194 G HA2 -0.327 3.633 3.960 0.001 0.000 0.280 194 G HA3 -0.327 3.633 3.960 0.001 0.000 0.280 194 G C 0.221 175.123 174.900 0.003 0.000 1.047 194 G CA 0.246 45.359 45.100 0.022 0.000 0.869 194 G HN 0.659 nan 8.290 nan 0.000 0.502 195 C N 1.744 121.035 119.300 -0.016 0.000 2.585 195 C HA 0.804 5.264 4.460 0.001 0.000 0.406 195 C C 1.203 176.187 174.990 -0.010 0.000 1.312 195 C CA 0.654 59.658 59.018 -0.024 0.000 1.924 195 C CB -0.337 27.378 27.740 -0.041 0.000 2.578 195 C HN 1.110 nan 8.230 nan 0.000 0.580 196 T N 4.708 119.258 114.554 -0.006 0.000 2.916 196 T HA 0.637 4.987 4.350 0.001 0.000 0.292 196 T C -0.787 173.919 174.700 0.009 0.000 1.064 196 T CA -0.812 61.287 62.100 -0.001 0.000 1.011 196 T CB 1.062 69.926 68.868 -0.008 0.000 1.152 196 T HN 0.649 nan 8.240 nan 0.000 0.510 197 L N 1.647 122.884 121.223 0.023 0.000 2.322 197 L HA 0.631 4.971 4.340 0.001 0.000 0.279 197 L C -0.624 176.274 176.870 0.048 0.000 1.036 197 L CA -0.904 53.973 54.840 0.062 0.000 0.807 197 L CB 1.420 43.546 42.059 0.112 0.000 1.226 197 L HN 0.753 nan 8.230 nan 0.000 0.433 198 N N 2.646 121.398 118.700 0.086 0.000 2.287 198 N HA 0.738 5.479 4.740 0.001 0.000 0.289 198 N C -1.241 174.350 175.510 0.136 0.000 1.066 198 N CA -0.488 52.567 53.050 0.009 0.000 0.841 198 N CB 2.075 40.559 38.487 -0.004 0.000 1.599 198 N HN 0.422 nan 8.380 nan 0.000 0.476 199 F N 0.000 119.945 119.950 -0.008 0.000 2.286 199 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 199 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 199 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574