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 2zfz_1_B DATA FIRST_RESID 93 DATA SEQUENCE GTDRMARLLG ELLVSTDDSG NLAVLRTPPG AAHYLASAID RAALPQVVGT DATA SEQUENCE IAGDDTILVV AREPTTGAQL AGMFENLR 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 93 G HA2 0.000 nan 3.960 nan 0.000 0.000 93 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 93 G C 0.000 174.897 174.900 -0.005 0.000 0.000 93 G CA 0.000 45.096 45.100 -0.007 0.000 0.000 94 T N 0.916 115.468 114.554 -0.003 0.000 2.720 94 T HA -0.100 4.250 4.350 0.000 0.000 0.268 94 T C 1.830 176.530 174.700 0.001 0.000 1.037 94 T CA 1.668 63.768 62.100 -0.001 0.000 1.144 94 T CB -0.112 68.752 68.868 -0.007 0.000 0.864 94 T HN 0.238 nan 8.240 nan 0.000 0.444 95 D N 0.787 121.187 120.400 -0.001 0.000 2.117 95 D HA -0.071 4.569 4.640 0.000 0.000 0.198 95 D C 2.307 178.607 176.300 0.001 0.000 0.982 95 D CA 0.863 54.863 54.000 0.001 0.000 0.828 95 D CB -0.242 40.559 40.800 0.001 0.000 0.967 95 D HN 0.318 nan 8.370 nan 0.000 0.464 96 R N 0.587 121.084 120.500 -0.006 0.000 2.083 96 R HA -0.104 4.236 4.340 0.000 0.000 0.237 96 R C 2.405 178.690 176.300 -0.026 0.000 1.137 96 R CA 1.040 57.130 56.100 -0.015 0.000 0.951 96 R CB -0.277 30.008 30.300 -0.025 0.000 0.851 96 R HN 0.100 nan 8.270 nan 0.000 0.434 97 M N 0.090 119.678 119.600 -0.020 0.000 2.080 97 M HA -0.193 4.287 4.480 0.000 0.000 0.260 97 M C 2.139 178.450 176.300 0.018 0.000 1.068 97 M CA 2.196 57.491 55.300 -0.007 0.000 1.109 97 M CB -0.220 32.396 32.600 0.026 0.000 1.342 97 M HN 0.350 nan 8.290 nan 0.000 0.405 98 A N 0.521 123.355 122.820 0.024 0.000 1.883 98 A HA -0.246 4.075 4.320 0.000 0.000 0.217 98 A C 2.185 179.783 177.584 0.024 0.000 1.186 98 A CA 2.063 54.119 52.037 0.032 0.000 0.624 98 A CB -0.898 18.114 19.000 0.021 0.000 0.822 98 A HN 0.660 nan 8.150 nan 0.000 0.444 99 R N -0.329 120.179 120.500 0.014 0.000 2.083 99 R HA -0.111 4.230 4.340 0.000 0.000 0.237 99 R C 1.989 178.299 176.300 0.016 0.000 1.137 99 R CA 1.820 57.930 56.100 0.016 0.000 0.951 99 R CB -0.429 29.880 30.300 0.015 0.000 0.851 99 R HN 0.523 nan 8.270 nan 0.000 0.434 100 L N 0.665 121.889 121.223 0.001 0.000 2.093 100 L HA -0.159 4.182 4.340 0.000 0.000 0.208 100 L C 2.466 179.337 176.870 0.001 0.000 1.085 100 L CA 0.860 55.696 54.840 -0.006 0.000 0.755 100 L CB -0.331 41.681 42.059 -0.077 0.000 0.904 100 L HN 0.272 nan 8.230 nan 0.000 0.435 101 L N -0.373 120.855 121.223 0.009 0.000 2.012 101 L HA -0.176 4.164 4.340 0.000 0.000 0.210 101 L C 2.702 179.587 176.870 0.024 0.000 1.073 101 L CA 1.536 56.388 54.840 0.021 0.000 0.748 101 L CB -1.249 40.854 42.059 0.073 0.000 0.891 101 L HN 0.322 nan 8.230 nan 0.000 0.431 102 G N -0.539 108.278 108.800 0.028 0.000 2.469 102 G HA2 -0.258 3.703 3.960 0.000 0.000 0.219 102 G HA3 -0.258 3.703 3.960 0.000 0.000 0.219 102 G C 1.472 176.386 174.900 0.023 0.000 1.150 102 G CA 0.873 45.989 45.100 0.025 0.000 0.763 102 G HN 0.456 nan 8.290 nan 0.000 0.561 103 E N -0.641 119.575 120.200 0.027 0.000 2.190 103 E HA 0.172 4.522 4.350 0.000 0.000 0.191 103 E C 2.069 178.687 176.600 0.030 0.000 0.978 103 E CA 0.307 56.726 56.400 0.032 0.000 0.839 103 E CB 0.103 29.831 29.700 0.047 0.000 0.787 103 E HN 0.403 nan 8.360 nan 0.000 0.473 104 L N 0.330 121.568 121.223 0.025 0.000 2.817 104 L HA 0.211 4.551 4.340 0.000 0.000 0.248 104 L C 0.017 176.885 176.870 -0.002 0.000 1.133 104 L CA -0.372 54.480 54.840 0.021 0.000 0.935 104 L CB 0.753 42.835 42.059 0.037 0.000 1.266 104 L HN 0.048 nan 8.230 nan 0.000 0.535 105 L N 0.402 121.620 121.223 -0.007 0.000 2.295 105 L HA 0.211 4.551 4.340 0.000 0.000 0.288 105 L C 0.827 177.691 176.870 -0.009 0.000 1.079 105 L CA 0.433 55.260 54.840 -0.022 0.000 0.830 105 L CB 1.251 43.298 42.059 -0.020 0.000 1.200 105 L HN -0.175 nan 8.230 nan 0.000 0.438 106 V N 2.704 122.609 119.914 -0.014 0.000 2.446 106 V HA 0.115 4.235 4.120 0.000 0.000 0.244 106 V C 0.894 176.984 176.094 -0.006 0.000 1.039 106 V CA 1.287 63.583 62.300 -0.007 0.000 1.045 106 V CB -0.345 31.473 31.823 -0.009 0.000 0.681 106 V HN 0.918 nan 8.190 nan 0.000 0.459 107 S N -1.044 114.649 115.700 -0.013 0.000 2.587 107 S HA 0.585 5.055 4.470 0.000 0.000 0.269 107 S C -0.653 173.939 174.600 -0.012 0.000 1.154 107 S CA -0.109 58.088 58.200 -0.006 0.000 0.824 107 S CB 2.142 65.340 63.200 -0.005 0.000 1.118 107 S HN 0.420 nan 8.310 nan 0.000 0.462 108 T N -0.990 113.567 114.554 0.004 0.000 2.907 108 T HA 0.863 5.213 4.350 0.000 0.000 0.292 108 T C -1.281 173.428 174.700 0.015 0.000 1.043 108 T CA -0.397 61.709 62.100 0.011 0.000 1.003 108 T CB 1.965 70.863 68.868 0.051 0.000 1.084 108 T HN 0.777 nan 8.240 nan 0.000 0.483 109 D N -0.412 119.997 120.400 0.015 0.000 2.779 109 D HA 0.504 5.144 4.640 0.000 0.000 0.331 109 D C -1.940 174.372 176.300 0.020 0.000 1.331 109 D CA -0.200 53.809 54.000 0.015 0.000 0.866 109 D CB 2.517 43.321 40.800 0.005 0.000 1.409 109 D HN 0.987 nan 8.370 nan 0.000 0.486 110 D N -1.576 118.834 120.400 0.017 0.000 2.653 110 D HA 0.556 5.196 4.640 0.000 0.000 0.258 110 D C -1.672 174.635 176.300 0.013 0.000 1.252 110 D CA -0.591 53.421 54.000 0.020 0.000 0.777 110 D CB 1.630 42.447 40.800 0.028 0.000 1.339 110 D HN 0.202 nan 8.370 nan 0.000 0.422 111 S N 0.486 116.193 115.700 0.013 0.000 2.592 111 S HA 0.606 5.076 4.470 0.000 0.000 0.275 111 S C 0.574 175.180 174.600 0.010 0.000 1.169 111 S CA 0.334 58.539 58.200 0.009 0.000 0.958 111 S CB 0.526 63.730 63.200 0.006 0.000 1.095 111 S HN 1.679 nan 8.310 nan 0.000 0.471 112 G N 5.060 113.865 108.800 0.009 0.000 2.611 112 G HA2 -0.359 3.602 3.960 0.000 0.000 0.301 112 G HA3 -0.359 3.602 3.960 0.000 0.000 0.301 112 G C 0.415 175.322 174.900 0.011 0.000 1.233 112 G CA 0.696 45.801 45.100 0.008 0.000 0.993 112 G HN 1.501 nan 8.290 nan 0.000 0.553 113 N N 1.177 119.884 118.700 0.011 0.000 2.421 113 N HA 0.219 4.959 4.740 0.000 0.000 0.201 113 N C 0.376 175.899 175.510 0.021 0.000 1.198 113 N CA 0.399 53.458 53.050 0.015 0.000 0.838 113 N CB -0.147 38.347 38.487 0.012 0.000 1.011 113 N HN 0.628 nan 8.380 nan 0.000 0.463 114 L N 0.375 121.611 121.223 0.021 0.000 2.341 114 L HA 0.680 5.020 4.340 0.000 0.000 0.278 114 L C -0.266 176.624 176.870 0.034 0.000 1.005 114 L CA -1.175 53.680 54.840 0.024 0.000 0.818 114 L CB 1.898 43.964 42.059 0.011 0.000 1.259 114 L HN -0.011 nan 8.230 nan 0.000 0.418 115 A N 3.518 126.370 122.820 0.053 0.000 2.290 115 A HA 0.702 5.023 4.320 0.000 0.000 0.310 115 A C -0.500 177.088 177.584 0.006 0.000 1.202 115 A CA -0.441 51.634 52.037 0.063 0.000 0.837 115 A CB 1.111 20.209 19.000 0.163 0.000 1.139 115 A HN 0.421 nan 8.150 nan 0.000 0.509 116 V N 4.461 124.371 119.914 -0.008 0.000 2.334 116 V HA 0.326 4.446 4.120 0.000 0.000 0.281 116 V C -0.292 175.766 176.094 -0.061 0.000 1.016 116 V CA -0.154 62.123 62.300 -0.037 0.000 0.832 116 V CB 0.832 32.642 31.823 -0.021 0.000 0.999 116 V HN 0.732 nan 8.190 nan 0.000 0.439 117 L N 5.998 127.154 121.223 -0.110 0.000 2.296 117 L HA 0.657 4.997 4.340 0.000 0.000 0.286 117 L C 0.057 176.865 176.870 -0.102 0.000 1.023 117 L CA -0.712 54.044 54.840 -0.140 0.000 0.812 117 L CB 1.578 43.476 42.059 -0.268 0.000 1.223 117 L HN 0.473 nan 8.230 nan 0.000 0.421 118 R N 1.735 122.192 120.500 -0.071 0.000 2.474 118 R HA 0.594 4.934 4.340 0.000 0.000 0.295 118 R C -0.082 176.190 176.300 -0.047 0.000 0.980 118 R CA -0.392 55.678 56.100 -0.050 0.000 0.934 118 R CB 2.131 32.413 30.300 -0.031 0.000 1.101 118 R HN 0.748 nan 8.270 nan 0.000 0.469 119 T N -0.827 113.704 114.554 -0.037 0.000 2.888 119 T HA 0.616 4.966 4.350 0.000 0.000 0.288 119 T C -2.639 172.056 174.700 -0.008 0.000 1.063 119 T CA -2.362 59.724 62.100 -0.022 0.000 1.010 119 T CB 2.040 70.896 68.868 -0.019 0.000 1.214 119 T HN 0.158 nan 8.240 nan 0.000 0.533 120 P HA 0.301 nan 4.420 nan 0.000 0.270 120 P C -2.611 174.694 177.300 0.008 0.000 1.223 120 P CA -1.118 61.985 63.100 0.005 0.000 0.785 120 P CB -0.848 30.858 31.700 0.010 0.000 0.923 121 P HA -0.006 nan 4.420 nan 0.000 0.260 121 P C 1.037 178.346 177.300 0.015 0.000 1.172 121 P CA 1.687 64.792 63.100 0.009 0.000 0.760 121 P CB -0.184 31.519 31.700 0.006 0.000 0.773 122 G N 3.116 111.931 108.800 0.024 0.000 2.199 122 G HA2 -0.321 3.639 3.960 0.000 0.000 0.254 122 G HA3 -0.321 3.639 3.960 0.000 0.000 0.254 122 G C 0.958 175.892 174.900 0.055 0.000 0.982 122 G CA 0.272 45.394 45.100 0.037 0.000 0.632 122 G HN 0.706 nan 8.290 nan 0.000 0.529 123 A N 0.164 123.014 122.820 0.051 0.000 2.275 123 A HA 0.742 5.063 4.320 0.000 0.000 0.212 123 A C 2.481 180.116 177.584 0.085 0.000 1.201 123 A CA 1.519 53.605 52.037 0.081 0.000 0.843 123 A CB -0.390 18.652 19.000 0.069 0.000 0.873 123 A HN 1.683 nan 8.150 nan 0.000 0.492 124 A N -0.587 122.257 122.820 0.040 0.000 1.902 124 A HA -0.196 4.124 4.320 0.000 0.000 0.217 124 A C 2.044 179.598 177.584 -0.051 0.000 1.181 124 A CA 1.583 53.599 52.037 -0.035 0.000 0.623 124 A CB -0.857 18.093 19.000 -0.085 0.000 0.818 124 A HN 0.622 nan 8.150 nan 0.000 0.443 125 H N -2.694 116.402 119.070 0.044 0.000 2.389 125 H HA -0.136 4.420 4.556 0.000 0.000 0.299 125 H C 1.945 177.332 175.328 0.099 0.000 1.081 125 H CA 1.929 58.010 56.048 0.055 0.000 1.345 125 H CB -0.290 29.504 29.762 0.053 0.000 1.393 125 H HN 0.745 nan 8.280 nan 0.000 0.520 126 Y N 0.484 120.839 120.300 0.092 0.000 2.200 126 Y HA -0.206 4.344 4.550 0.000 0.000 0.290 126 Y C 2.558 178.468 175.900 0.017 0.000 1.137 126 Y CA 0.740 58.869 58.100 0.049 0.000 1.163 126 Y CB -0.029 38.450 38.460 0.033 0.000 0.988 126 Y HN 0.074 nan 8.280 nan 0.000 0.518 127 L N 0.529 121.749 121.223 -0.005 0.000 2.056 127 L HA -0.056 4.284 4.340 0.000 0.000 0.207 127 L C 2.388 179.182 176.870 -0.126 0.000 1.078 127 L CA 2.061 56.832 54.840 -0.115 0.000 0.749 127 L CB -1.157 40.858 42.059 -0.074 0.000 0.901 127 L HN 0.216 nan 8.230 nan 0.000 0.433 128 A N -1.524 121.236 122.820 -0.100 0.000 1.933 128 A HA -0.210 4.110 4.320 0.000 0.000 0.218 128 A C 2.503 180.050 177.584 -0.061 0.000 1.175 128 A CA 1.760 53.734 52.037 -0.105 0.000 0.628 128 A CB -1.126 17.787 19.000 -0.145 0.000 0.814 128 A HN 0.531 nan 8.150 nan 0.000 0.444 129 S N -0.287 115.393 115.700 -0.034 0.000 2.365 129 S HA -0.165 4.305 4.470 0.000 0.000 0.225 129 S C 2.184 176.738 174.600 -0.077 0.000 1.039 129 S CA 1.847 60.030 58.200 -0.028 0.000 1.033 129 S CB -0.485 62.713 63.200 -0.002 0.000 0.887 129 S HN 0.859 nan 8.310 nan 0.000 0.447 130 A N 0.967 123.697 122.820 -0.150 0.000 1.933 130 A HA 0.003 4.323 4.320 0.000 0.000 0.218 130 A C 2.105 179.658 177.584 -0.052 0.000 1.175 130 A CA 1.498 53.454 52.037 -0.134 0.000 0.628 130 A CB -0.713 18.168 19.000 -0.199 0.000 0.814 130 A HN 0.630 nan 8.150 nan 0.000 0.444 131 I N -0.127 120.424 120.570 -0.033 0.000 2.179 131 I HA -0.238 3.932 4.170 0.000 0.000 0.242 131 I C 1.907 178.044 176.117 0.034 0.000 1.088 131 I CA 1.474 62.796 61.300 0.036 0.000 1.357 131 I CB -0.480 37.536 38.000 0.026 0.000 1.051 131 I HN 0.220 nan 8.210 nan 0.000 0.409 132 D N 0.840 121.245 120.400 0.009 0.000 2.123 132 D HA -0.169 4.471 4.640 0.000 0.000 0.196 132 D C 2.358 178.664 176.300 0.011 0.000 0.992 132 D CA 1.308 55.316 54.000 0.013 0.000 0.833 132 D CB -0.231 40.575 40.800 0.009 0.000 0.954 132 D HN 0.300 nan 8.370 nan 0.000 0.455 133 R N 0.435 120.935 120.500 -0.000 0.000 2.115 133 R HA 0.088 4.428 4.340 0.000 0.000 0.226 133 R C 2.234 178.534 176.300 0.001 0.000 1.100 133 R CA 0.899 56.998 56.100 -0.002 0.000 0.980 133 R CB -0.170 30.121 30.300 -0.014 0.000 0.875 133 R HN 0.070 nan 8.270 nan 0.000 0.445 134 A N 1.504 124.328 122.820 0.006 0.000 2.076 134 A HA 0.028 4.348 4.320 0.000 0.000 0.220 134 A C 1.263 178.852 177.584 0.009 0.000 1.160 134 A CA 0.919 52.962 52.037 0.010 0.000 0.653 134 A CB -0.405 18.610 19.000 0.024 0.000 0.801 134 A HN 0.378 nan 8.150 nan 0.000 0.455 135 A N -1.365 121.463 122.820 0.013 0.000 2.203 135 A HA -0.137 4.183 4.320 0.000 0.000 0.279 135 A C 0.159 177.746 177.584 0.004 0.000 1.396 135 A CA 0.827 52.870 52.037 0.010 0.000 0.747 135 A CB -2.240 16.764 19.000 0.006 0.000 1.151 135 A HN 0.578 nan 8.150 nan 0.000 0.345 136 L N 1.626 122.854 121.223 0.007 0.000 2.426 136 L HA 0.207 4.547 4.340 0.000 0.000 0.271 136 L C -0.242 176.618 176.870 -0.016 0.000 1.169 136 L CA -1.311 53.519 54.840 -0.015 0.000 0.836 136 L CB 0.534 42.573 42.059 -0.034 0.000 1.112 136 L HN 0.391 nan 8.230 nan 0.000 0.465 137 P HA -0.169 nan 4.420 nan 0.000 0.223 137 P C 0.631 177.919 177.300 -0.020 0.000 1.151 137 P CA 0.956 64.044 63.100 -0.020 0.000 0.787 137 P CB 0.171 31.857 31.700 -0.023 0.000 0.788 138 Q N -0.228 119.553 119.800 -0.032 0.000 2.280 138 Q HA 0.128 4.468 4.340 0.000 0.000 0.201 138 Q C -0.116 175.878 176.000 -0.010 0.000 0.890 138 Q CA 0.181 55.966 55.803 -0.029 0.000 0.947 138 Q CB -0.053 28.653 28.738 -0.052 0.000 1.081 138 Q HN 0.054 nan 8.270 nan 0.000 0.502 139 V N 1.541 121.458 119.914 0.005 0.000 2.417 139 V HA 0.147 4.267 4.120 0.000 0.000 0.291 139 V C 1.112 177.222 176.094 0.027 0.000 1.024 139 V CA -0.471 61.850 62.300 0.035 0.000 0.861 139 V CB 1.781 33.645 31.823 0.068 0.000 0.985 139 V HN 0.021 nan 8.190 nan 0.000 0.436 140 V N 3.503 123.433 119.914 0.028 0.000 2.500 140 V HA 0.425 4.545 4.120 0.000 0.000 0.243 140 V C 1.071 177.178 176.094 0.021 0.000 1.039 140 V CA 1.597 63.909 62.300 0.020 0.000 1.053 140 V CB -0.164 31.669 31.823 0.016 0.000 0.695 140 V HN 1.010 nan 8.190 nan 0.000 0.463 141 G N -0.684 108.131 108.800 0.026 0.000 2.441 141 G HA2 0.522 4.482 3.960 0.000 0.000 0.294 141 G HA3 0.522 4.482 3.960 0.000 0.000 0.294 141 G C -0.980 173.930 174.900 0.016 0.000 1.393 141 G CA 0.198 45.310 45.100 0.020 0.000 0.796 141 G HN 0.284 nan 8.290 nan 0.000 0.494 142 T N -1.926 112.629 114.554 0.002 0.000 2.906 142 T HA 0.784 5.135 4.350 0.000 0.000 0.295 142 T C -0.747 173.931 174.700 -0.036 0.000 1.061 142 T CA -0.754 61.332 62.100 -0.023 0.000 1.000 142 T CB 1.855 70.697 68.868 -0.044 0.000 1.103 142 T HN 0.672 nan 8.240 nan 0.000 0.486 143 I N 1.586 122.121 120.570 -0.059 0.000 2.498 143 I HA 0.611 4.782 4.170 0.000 0.000 0.290 143 I C 0.055 176.080 176.117 -0.153 0.000 1.032 143 I CA -1.329 59.924 61.300 -0.079 0.000 1.073 143 I CB 1.895 39.869 38.000 -0.043 0.000 1.251 143 I HN 0.981 nan 8.210 nan 0.000 0.426 144 A N 4.284 126.927 122.820 -0.295 0.000 2.305 144 A HA 0.799 5.119 4.320 0.000 0.000 0.322 144 A C 0.367 177.765 177.584 -0.309 0.000 1.187 144 A CA -0.146 51.631 52.037 -0.433 0.000 0.825 144 A CB 1.170 19.644 19.000 -0.877 0.000 1.164 144 A HN 0.896 nan 8.150 nan 0.000 0.498 145 G N 0.417 109.126 108.800 -0.151 0.000 3.411 145 G HA2 0.320 4.280 3.960 0.000 0.000 0.186 145 G HA3 0.320 4.280 3.960 0.000 0.000 0.186 145 G C 0.438 175.343 174.900 0.008 0.000 1.766 145 G CA 0.950 46.030 45.100 -0.035 0.000 0.971 145 G HN 0.643 nan 8.290 nan 0.000 0.590 146 D N -1.284 119.124 120.400 0.013 0.000 2.615 146 D HA 0.050 4.691 4.640 0.000 0.000 0.259 146 D C 1.071 177.378 176.300 0.012 0.000 0.999 146 D CA 1.063 55.084 54.000 0.034 0.000 0.938 146 D CB 0.387 41.205 40.800 0.030 0.000 1.121 146 D HN 0.292 nan 8.370 nan 0.000 0.487 147 D N -1.312 119.084 120.400 -0.007 0.000 2.540 147 D HA 0.174 4.814 4.640 0.000 0.000 0.229 147 D C -0.628 175.652 176.300 -0.033 0.000 1.250 147 D CA -0.111 53.881 54.000 -0.014 0.000 0.817 147 D CB 0.425 41.221 40.800 -0.008 0.000 1.060 147 D HN -0.097 nan 8.370 nan 0.000 0.508 148 T N 0.439 114.964 114.554 -0.048 0.000 2.916 148 T HA 0.570 4.920 4.350 0.000 0.000 0.298 148 T C -0.538 174.106 174.700 -0.093 0.000 1.031 148 T CA -0.527 61.536 62.100 -0.063 0.000 0.993 148 T CB 1.856 70.696 68.868 -0.046 0.000 1.045 148 T HN 0.013 nan 8.240 nan 0.000 0.454 149 I N 2.771 123.273 120.570 -0.113 0.000 2.433 149 I HA 0.426 4.596 4.170 0.000 0.000 0.292 149 I C -0.590 175.459 176.117 -0.113 0.000 1.001 149 I CA -0.896 60.321 61.300 -0.139 0.000 1.119 149 I CB 1.715 39.605 38.000 -0.183 0.000 1.289 149 I HN 0.329 nan 8.210 nan 0.000 0.438 150 L N 6.719 127.889 121.223 -0.089 0.000 2.265 150 L HA 0.473 4.813 4.340 0.000 0.000 0.288 150 L C -0.621 176.218 176.870 -0.051 0.000 1.058 150 L CA -0.760 54.045 54.840 -0.058 0.000 0.809 150 L CB 1.362 43.399 42.059 -0.036 0.000 1.179 150 L HN 0.309 nan 8.230 nan 0.000 0.429 151 V N 4.643 124.538 119.914 -0.032 0.000 2.370 151 V HA 0.290 4.410 4.120 0.000 0.000 0.283 151 V C 0.163 176.286 176.094 0.048 0.000 1.023 151 V CA -0.721 61.588 62.300 0.016 0.000 0.857 151 V CB 1.895 33.757 31.823 0.065 0.000 0.985 151 V HN 0.386 nan 8.190 nan 0.000 0.443 152 V N 4.528 124.467 119.914 0.040 0.000 2.385 152 V HA 0.563 4.683 4.120 0.000 0.000 0.269 152 V C 0.811 176.931 176.094 0.042 0.000 1.043 152 V CA -0.399 61.920 62.300 0.033 0.000 0.906 152 V CB 1.236 33.071 31.823 0.020 0.000 0.995 152 V HN 0.997 nan 8.190 nan 0.000 0.467 153 A N 5.557 128.401 122.820 0.039 0.000 2.440 153 A HA 0.462 4.782 4.320 0.000 0.000 0.251 153 A C 0.442 178.036 177.584 0.017 0.000 1.089 153 A CA -0.311 51.745 52.037 0.031 0.000 0.779 153 A CB 0.093 19.108 19.000 0.026 0.000 1.022 153 A HN 0.854 nan 8.150 nan 0.000 0.492 154 R N 1.751 122.257 120.500 0.010 0.000 2.234 154 R HA 0.237 4.578 4.340 0.000 0.000 0.324 154 R C -0.046 176.254 176.300 0.000 0.000 1.054 154 R CA -0.358 55.744 56.100 0.004 0.000 0.912 154 R CB 0.393 30.693 30.300 0.001 0.000 1.030 154 R HN 0.874 nan 8.270 nan 0.000 0.455 155 E N 5.645 125.846 120.200 0.001 0.000 2.534 155 E HA -0.051 4.299 4.350 0.000 0.000 0.264 155 E C -1.816 174.782 176.600 -0.004 0.000 0.981 155 E CA -0.794 55.605 56.400 -0.001 0.000 0.948 155 E CB 0.382 30.082 29.700 0.000 0.000 0.934 155 E HN 0.404 nan 8.360 nan 0.000 0.459 156 P HA 0.043 nan 4.420 nan 0.000 0.261 156 P C -0.565 176.731 177.300 -0.007 0.000 1.268 156 P CA -0.225 62.871 63.100 -0.006 0.000 0.833 156 P CB 0.303 31.999 31.700 -0.007 0.000 1.231 157 T N 1.626 116.175 114.554 -0.009 0.000 2.888 157 T HA 0.226 4.576 4.350 0.000 0.000 0.301 157 T C 0.843 175.542 174.700 -0.003 0.000 1.001 157 T CA 0.329 62.422 62.100 -0.011 0.000 1.147 157 T CB 0.395 69.251 68.868 -0.020 0.000 0.931 157 T HN 0.266 nan 8.240 nan 0.000 0.541 158 T N 0.518 115.072 114.554 -0.001 0.000 2.881 158 T HA 0.496 4.846 4.350 0.000 0.000 0.278 158 T C 1.831 176.540 174.700 0.015 0.000 0.982 158 T CA -0.407 61.697 62.100 0.007 0.000 0.989 158 T CB 1.155 70.026 68.868 0.005 0.000 1.058 158 T HN 0.480 nan 8.240 nan 0.000 0.529 159 G N 0.091 108.904 108.800 0.022 0.000 2.440 159 G HA2 -0.049 3.911 3.960 0.000 0.000 0.218 159 G HA3 -0.049 3.911 3.960 0.000 0.000 0.218 159 G C 1.733 176.657 174.900 0.040 0.000 1.154 159 G CA 0.816 45.938 45.100 0.036 0.000 0.767 159 G HN 1.085 nan 8.290 nan 0.000 0.552 160 A N 0.257 123.092 122.820 0.026 0.000 1.902 160 A HA -0.061 4.260 4.320 0.000 0.000 0.217 160 A C 2.337 179.933 177.584 0.020 0.000 1.181 160 A CA 1.934 53.985 52.037 0.024 0.000 0.623 160 A CB -0.385 18.623 19.000 0.014 0.000 0.818 160 A HN 0.450 nan 8.150 nan 0.000 0.443 161 Q N -1.222 118.582 119.800 0.007 0.000 2.123 161 Q HA -0.076 4.264 4.340 0.000 0.000 0.199 161 Q C 2.043 178.028 176.000 -0.025 0.000 0.966 161 Q CA 1.193 56.989 55.803 -0.010 0.000 0.845 161 Q CB -0.250 28.478 28.738 -0.016 0.000 0.907 161 Q HN 0.559 nan 8.270 nan 0.000 0.439 162 L N 0.670 121.889 121.223 -0.007 0.000 2.017 162 L HA -0.134 4.206 4.340 0.000 0.000 0.208 162 L C 2.151 179.057 176.870 0.061 0.000 1.073 162 L CA 2.166 56.997 54.840 -0.015 0.000 0.745 162 L CB -0.919 41.180 42.059 0.066 0.000 0.894 162 L HN 0.142 nan 8.230 nan 0.000 0.432 163 A N -0.642 122.262 122.820 0.140 0.000 1.908 163 A HA -0.108 4.213 4.320 0.000 0.000 0.218 163 A C 2.350 180.011 177.584 0.127 0.000 1.181 163 A CA 1.651 53.804 52.037 0.193 0.000 0.627 163 A CB -1.614 17.453 19.000 0.112 0.000 0.818 163 A HN 0.541 nan 8.150 nan 0.000 0.445 164 G N -0.833 107.997 108.800 0.050 0.000 2.440 164 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 164 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 164 G C 1.584 176.479 174.900 -0.010 0.000 1.154 164 G CA 1.314 46.426 45.100 0.019 0.000 0.767 164 G HN 0.398 nan 8.290 nan 0.000 0.552 165 M N -0.220 119.334 119.600 -0.077 0.000 2.080 165 M HA -0.021 4.460 4.480 0.000 0.000 0.260 165 M C 2.353 178.553 176.300 -0.165 0.000 1.068 165 M CA 1.446 56.643 55.300 -0.173 0.000 1.109 165 M CB -0.683 31.733 32.600 -0.305 0.000 1.342 165 M HN 0.211 nan 8.290 nan 0.000 0.405 166 F N 0.992 120.935 119.950 -0.011 0.000 2.102 166 F HA -0.206 4.321 4.527 0.000 0.000 0.298 166 F C 2.523 178.317 175.800 -0.009 0.000 1.105 166 F CA 1.945 59.938 58.000 -0.012 0.000 1.239 166 F CB -1.209 37.783 39.000 -0.013 0.000 0.991 166 F HN 0.247 nan 8.300 nan 0.000 0.474 167 E N 0.689 120.998 120.200 0.181 0.000 2.097 167 E HA -0.226 4.124 4.350 0.000 0.000 0.196 167 E C 1.680 178.317 176.600 0.062 0.000 1.000 167 E CA 1.577 58.036 56.400 0.098 0.000 0.804 167 E CB -0.457 29.284 29.700 0.068 0.000 0.740 167 E HN 0.171 nan 8.360 nan 0.000 0.454 168 N N -0.321 118.403 118.700 0.040 0.000 2.635 168 N HA -0.098 4.642 4.740 0.000 0.000 0.191 168 N C 0.753 176.277 175.510 0.023 0.000 1.155 168 N CA 0.746 53.807 53.050 0.018 0.000 0.927 168 N CB 0.065 38.549 38.487 -0.005 0.000 0.976 168 N HN 0.332 nan 8.380 nan 0.000 0.448 169 L N -1.058 120.193 121.223 0.047 0.000 2.858 169 L HA 0.253 4.594 4.340 0.000 0.000 0.251 169 L C 1.160 178.062 176.870 0.053 0.000 1.149 169 L CA -0.306 54.563 54.840 0.049 0.000 0.955 169 L CB 0.302 42.399 42.059 0.064 0.000 1.289 169 L HN -0.051 nan 8.230 nan 0.000 0.542 170 R N 0.000 120.533 120.500 0.056 0.000 2.786 170 R HA 0.000 4.340 4.340 0.000 0.000 0.208 170 R CA 0.000 56.126 56.100 0.043 0.000 0.921 170 R CB 0.000 30.325 30.300 0.042 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535