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 1mt1_1_F DATA FIRST_RESID 54 DATA SEQUENCE IXPPEAEIVP LPKLPXGALV PTAYGYIISD VPGETISAAI SVAIPKDKSL DATA SEQUENCE CGLIXEYEGK CSKKEAEKTV REXAKIGFEX RGWELDRIES IAVEHTVEKL DATA SEQUENCE GCAFAAAALW YK 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 54 I HA 0.000 nan 4.170 nan 0.000 0.288 54 I C 0.000 176.160 176.117 0.071 0.000 1.063 54 I CA 0.000 61.344 61.300 0.074 0.000 1.566 54 I CB 0.000 38.042 38.000 0.070 0.000 1.214 57 P HA 0.118 nan 4.420 nan 0.000 0.264 57 P C 0.005 177.302 177.300 -0.005 0.000 1.183 57 P CA 0.643 63.743 63.100 0.000 0.000 0.763 57 P CB 0.288 31.977 31.700 -0.018 0.000 0.807 58 E N -1.094 119.103 120.200 -0.004 0.000 3.801 58 E HA -0.244 4.110 4.350 0.008 0.000 0.319 58 E C 0.150 176.748 176.600 -0.003 0.000 0.784 58 E CA 0.541 56.938 56.400 -0.005 0.000 1.183 58 E CB -1.600 28.094 29.700 -0.010 0.000 1.601 58 E HN 0.635 nan 8.360 nan 0.000 0.441 59 A N 1.434 124.253 122.820 -0.001 0.000 2.407 59 A HA 0.303 4.628 4.320 0.008 0.000 0.248 59 A C 0.229 177.816 177.584 0.005 0.000 1.082 59 A CA 0.115 52.149 52.037 -0.006 0.000 0.785 59 A CB 0.594 19.588 19.000 -0.010 0.000 1.020 59 A HN 0.241 nan 8.150 nan 0.000 0.489 60 E N 1.802 122.005 120.200 0.006 0.000 2.191 60 E HA 0.422 4.777 4.350 0.008 0.000 0.274 60 E C -0.842 175.770 176.600 0.020 0.000 0.948 60 E CA -0.690 55.718 56.400 0.013 0.000 0.802 60 E CB 0.791 30.500 29.700 0.014 0.000 1.137 60 E HN 0.566 nan 8.360 nan 0.000 0.397 61 I N 5.209 125.791 120.570 0.020 0.000 2.396 61 I HA 0.110 4.284 4.170 0.008 0.000 0.289 61 I C 0.252 176.385 176.117 0.028 0.000 1.056 61 I CA -0.125 61.190 61.300 0.024 0.000 1.365 61 I CB 0.388 38.398 38.000 0.017 0.000 1.407 61 I HN 0.316 nan 8.210 nan 0.000 0.509 62 V N 5.929 125.865 119.914 0.037 0.000 3.078 62 V HA 0.688 4.813 4.120 0.008 0.000 0.311 62 V C -2.481 173.639 176.094 0.042 0.000 1.138 62 V CA -1.670 60.655 62.300 0.041 0.000 1.007 62 V CB 1.525 33.381 31.823 0.055 0.000 1.045 62 V HN 0.611 nan 8.190 nan 0.000 0.432 63 P HA 0.274 nan 4.420 nan 0.000 0.271 63 P C -0.372 176.951 177.300 0.038 0.000 1.218 63 P CA -0.350 62.770 63.100 0.032 0.000 0.780 63 P CB 0.947 32.663 31.700 0.027 0.000 0.901 64 L N 4.831 126.071 121.223 0.028 0.000 2.667 64 L HA 0.054 4.398 4.340 0.008 0.000 0.278 64 L C -1.907 174.972 176.870 0.015 0.000 1.217 64 L CA -0.468 54.383 54.840 0.017 0.000 0.935 64 L CB -1.000 41.056 42.059 -0.005 0.000 1.193 64 L HN 0.363 nan 8.230 nan 0.000 0.493 65 P HA 0.197 nan 4.420 nan 0.000 0.279 65 P C -1.262 176.033 177.300 -0.008 0.000 1.282 65 P CA -0.601 62.531 63.100 0.052 0.000 0.788 65 P CB 0.390 32.186 31.700 0.159 0.000 1.139 66 K N 0.676 121.087 120.400 0.018 0.000 2.349 66 K HA 0.272 4.597 4.320 0.008 0.000 0.289 66 K C -0.376 176.200 176.600 -0.041 0.000 1.064 66 K CA -0.089 56.192 56.287 -0.011 0.000 0.947 66 K CB -0.198 32.312 32.500 0.018 0.000 1.007 66 K HN 0.329 nan 8.250 nan 0.000 0.478 67 L N 5.104 126.244 121.223 -0.139 0.000 2.307 67 L HA 0.371 4.716 4.340 0.008 0.000 0.282 67 L C -1.574 175.220 176.870 -0.127 0.000 1.051 67 L CA -2.133 52.556 54.840 -0.251 0.000 0.804 67 L CB 0.464 42.248 42.059 -0.458 0.000 1.197 67 L HN 0.453 nan 8.230 nan 0.000 0.431 71 A N 0.729 123.538 122.820 -0.018 0.000 2.531 71 A HA 0.560 4.885 4.320 0.008 0.000 0.236 71 A C 0.354 177.963 177.584 0.043 0.000 1.062 71 A CA 0.355 52.406 52.037 0.024 0.000 0.760 71 A CB 0.147 19.088 19.000 -0.099 0.000 0.995 71 A HN 0.500 nan 8.150 nan 0.000 0.501 72 L N 3.252 124.563 121.223 0.148 0.000 2.282 72 L HA 0.325 4.669 4.340 0.008 0.000 0.287 72 L C -0.115 176.911 176.870 0.259 0.000 1.075 72 L CA -0.286 54.648 54.840 0.157 0.000 0.839 72 L CB 0.824 42.974 42.059 0.151 0.000 1.219 72 L HN 0.506 nan 8.230 nan 0.000 0.434 73 V N 6.724 126.737 119.914 0.166 0.000 2.357 73 V HA 0.475 4.599 4.120 0.008 0.000 0.284 73 V C -2.208 174.007 176.094 0.202 0.000 1.018 73 V CA -2.099 60.330 62.300 0.215 0.000 0.841 73 V CB 2.038 33.857 31.823 -0.005 0.000 0.991 73 V HN 0.446 nan 8.190 nan 0.000 0.437 74 P HA 0.293 nan 4.420 nan 0.000 0.271 74 P C -0.840 176.560 177.300 0.167 0.000 1.233 74 P CA 0.323 63.529 63.100 0.177 0.000 0.764 74 P CB 0.438 32.233 31.700 0.159 0.000 0.825 75 T N 0.336 114.997 114.554 0.178 0.000 2.933 75 T HA 0.767 5.121 4.350 0.008 0.000 0.305 75 T C -0.934 173.885 174.700 0.199 0.000 1.092 75 T CA -1.023 61.202 62.100 0.209 0.000 1.008 75 T CB 1.794 70.835 68.868 0.289 0.000 1.102 75 T HN 0.221 nan 8.240 nan 0.000 0.469 76 A N 2.692 125.597 122.820 0.143 0.000 2.304 76 A HA 0.871 5.196 4.320 0.008 0.000 0.323 76 A C -0.899 176.753 177.584 0.113 0.000 1.195 76 A CA -0.889 51.178 52.037 0.048 0.000 0.826 76 A CB 0.226 19.243 19.000 0.029 0.000 1.184 76 A HN 1.326 nan 8.150 nan 0.000 0.496 77 Y N -0.508 119.790 120.300 -0.003 0.000 2.638 77 Y HA 0.783 5.320 4.550 -0.022 0.000 0.335 77 Y C -0.166 175.723 175.900 -0.017 0.000 1.155 77 Y CA -0.969 57.076 58.100 -0.092 0.000 1.046 77 Y CB 0.826 39.204 38.460 -0.137 0.000 1.303 77 Y HN 0.919 nan 8.280 nan 0.000 0.460 78 G N 0.898 109.794 108.800 0.160 0.000 2.591 78 G HA2 0.608 4.573 3.960 0.008 0.000 0.306 78 G HA3 0.608 4.573 3.960 0.008 0.000 0.306 78 G C -2.246 172.812 174.900 0.263 0.000 1.334 78 G CA -0.977 44.212 45.100 0.148 0.000 0.981 78 G HN 1.209 nan 8.290 nan 0.000 0.491 79 Y N 0.174 120.559 120.300 0.142 0.000 2.609 79 Y HA 0.814 5.384 4.550 0.032 0.000 0.336 79 Y C -1.612 174.332 175.900 0.073 0.000 1.129 79 Y CA -1.658 56.542 58.100 0.166 0.000 1.040 79 Y CB 1.887 40.549 38.460 0.336 0.000 1.310 79 Y HN 0.677 nan 8.280 nan 0.000 0.460 80 I N 3.760 124.307 120.570 -0.038 0.000 2.692 80 I HA 0.612 4.787 4.170 0.008 0.000 0.293 80 I C -1.937 174.198 176.117 0.029 0.000 1.200 80 I CA -1.056 60.153 61.300 -0.150 0.000 1.036 80 I CB 1.846 39.764 38.000 -0.137 0.000 1.258 80 I HN 0.775 nan 8.210 nan 0.000 0.421 81 I N 5.793 126.376 120.570 0.022 0.000 2.509 81 I HA 0.485 4.660 4.170 0.008 0.000 0.293 81 I C -0.487 175.648 176.117 0.030 0.000 1.020 81 I CA -0.516 60.822 61.300 0.063 0.000 1.088 81 I CB 2.071 40.138 38.000 0.113 0.000 1.267 81 I HN 0.505 nan 8.210 nan 0.000 0.430 82 S N 2.862 118.585 115.700 0.039 0.000 2.540 82 S HA 0.386 4.860 4.470 0.008 0.000 0.275 82 S C -0.732 173.894 174.600 0.043 0.000 1.123 82 S CA -0.693 57.529 58.200 0.036 0.000 0.907 82 S CB 1.434 64.658 63.200 0.039 0.000 1.081 82 S HN 0.725 nan 8.310 nan 0.000 0.476 83 D N 2.275 122.694 120.400 0.033 0.000 2.462 83 D HA 0.168 4.812 4.640 0.008 0.000 0.221 83 D C -0.107 176.210 176.300 0.028 0.000 1.173 83 D CA -0.085 53.934 54.000 0.031 0.000 0.831 83 D CB 0.060 40.874 40.800 0.023 0.000 1.001 83 D HN 0.227 nan 8.370 nan 0.000 0.499 84 V N 1.811 121.743 119.914 0.029 0.000 2.353 84 V HA 0.298 4.422 4.120 0.008 0.000 0.264 84 V C -2.177 173.932 176.094 0.024 0.000 1.049 84 V CA -1.611 60.702 62.300 0.022 0.000 0.896 84 V CB 0.977 32.811 31.823 0.018 0.000 1.025 84 V HN -0.062 nan 8.190 nan 0.000 0.475 85 P HA 0.181 nan 4.420 nan 0.000 0.264 85 P C 1.107 178.411 177.300 0.008 0.000 1.183 85 P CA 1.410 64.519 63.100 0.015 0.000 0.763 85 P CB 0.668 32.374 31.700 0.010 0.000 0.807 86 G N 1.729 110.529 108.800 0.000 0.000 2.234 86 G HA2 -0.297 3.668 3.960 0.008 0.000 0.260 86 G HA3 -0.297 3.668 3.960 0.008 0.000 0.260 86 G C 0.256 175.155 174.900 -0.003 0.000 0.987 86 G CA 0.074 45.170 45.100 -0.007 0.000 0.625 86 G HN 0.634 nan 8.290 nan 0.000 0.532 87 E N 1.387 121.593 120.200 0.009 0.000 2.316 87 E HA 0.459 4.813 4.350 0.008 0.000 0.275 87 E C -0.154 176.459 176.600 0.023 0.000 1.029 87 E CA 0.012 56.422 56.400 0.017 0.000 0.871 87 E CB 0.330 30.043 29.700 0.023 0.000 1.022 87 E HN 0.126 nan 8.360 nan 0.000 0.418 88 T N 6.137 120.703 114.554 0.020 0.000 2.743 88 T HA 0.362 4.716 4.350 0.008 0.000 0.293 88 T C 0.086 174.813 174.700 0.046 0.000 0.945 88 T CA -0.412 61.704 62.100 0.027 0.000 1.030 88 T CB -0.029 68.850 68.868 0.018 0.000 0.912 88 T HN 0.431 nan 8.240 nan 0.000 0.483 89 I N 0.619 121.234 120.570 0.074 0.000 2.646 89 I HA 0.889 5.064 4.170 0.008 0.000 0.299 89 I C -0.118 176.045 176.117 0.077 0.000 1.036 89 I CA -0.952 60.387 61.300 0.064 0.000 1.074 89 I CB 2.383 40.423 38.000 0.066 0.000 1.258 89 I HN 0.607 nan 8.210 nan 0.000 0.430 90 S N 3.383 119.111 115.700 0.047 0.000 2.627 90 S HA 0.977 5.451 4.470 0.008 0.000 0.283 90 S C -0.806 173.808 174.600 0.024 0.000 1.127 90 S CA -0.589 57.648 58.200 0.060 0.000 0.863 90 S CB 2.002 65.251 63.200 0.083 0.000 1.121 90 S HN 1.358 nan 8.310 nan 0.000 0.479 91 A N 0.210 123.058 122.820 0.047 0.000 2.520 91 A HA 0.983 5.308 4.320 0.008 0.000 0.298 91 A C -0.593 177.023 177.584 0.052 0.000 1.051 91 A CA -0.448 51.603 52.037 0.022 0.000 0.690 91 A CB 1.262 20.277 19.000 0.025 0.000 1.281 91 A HN 2.067 nan 8.150 nan 0.000 0.402 92 A N 1.421 124.285 122.820 0.073 0.000 2.572 92 A HA 0.841 5.166 4.320 0.008 0.000 0.295 92 A C -1.389 176.223 177.584 0.047 0.000 1.072 92 A CA -0.385 51.695 52.037 0.071 0.000 0.691 92 A CB 1.190 20.260 19.000 0.118 0.000 1.291 92 A HN 0.837 nan 8.150 nan 0.000 0.404 93 I N 1.428 122.009 120.570 0.018 0.000 2.686 93 I HA 0.563 4.737 4.170 0.008 0.000 0.295 93 I C -0.139 175.984 176.117 0.009 0.000 1.114 93 I CA -0.129 61.175 61.300 0.007 0.000 1.038 93 I CB 2.279 40.265 38.000 -0.024 0.000 1.238 93 I HN 0.919 nan 8.210 nan 0.000 0.420 94 S N 5.007 120.714 115.700 0.012 0.000 2.569 94 S HA 0.842 5.317 4.470 0.008 0.000 0.280 94 S C -1.186 173.420 174.600 0.010 0.000 1.111 94 S CA -0.640 57.563 58.200 0.004 0.000 0.887 94 S CB 2.458 65.656 63.200 -0.004 0.000 1.095 94 S HN 0.232 nan 8.310 nan 0.000 0.476 95 V N 1.560 121.475 119.914 0.001 0.000 2.447 95 V HA 0.743 4.867 4.120 0.008 0.000 0.292 95 V C 0.160 176.240 176.094 -0.024 0.000 1.021 95 V CA -0.618 61.690 62.300 0.013 0.000 0.850 95 V CB 1.124 32.959 31.823 0.019 0.000 1.005 95 V HN 1.233 nan 8.190 nan 0.000 0.426 96 A N 6.670 129.472 122.820 -0.030 0.000 2.309 96 A HA 0.784 5.109 4.320 0.008 0.000 0.290 96 A C -0.327 177.145 177.584 -0.187 0.000 1.206 96 A CA -0.220 51.693 52.037 -0.207 0.000 0.850 96 A CB 0.057 18.862 19.000 -0.324 0.000 1.118 96 A HN 0.794 nan 8.150 nan 0.000 0.523 97 I N 5.411 125.848 120.570 -0.222 0.000 2.336 97 I HA 0.318 4.493 4.170 0.008 0.000 0.292 97 I C -1.948 174.105 176.117 -0.106 0.000 0.991 97 I CA -2.134 59.119 61.300 -0.079 0.000 1.227 97 I CB 2.089 40.060 38.000 -0.048 0.000 1.366 97 I HN 0.502 nan 8.210 nan 0.000 0.466 98 P HA 0.207 nan 4.420 nan 0.000 0.279 98 P C -0.303 177.055 177.300 0.097 0.000 1.252 98 P CA -0.546 62.718 63.100 0.273 0.000 0.811 98 P CB 1.567 33.490 31.700 0.372 0.000 1.035 99 K N -0.167 120.286 120.400 0.090 0.000 2.062 99 K HA -0.059 4.265 4.320 0.008 0.000 0.205 99 K C 0.692 177.295 176.600 0.004 0.000 1.051 99 K CA 1.004 57.310 56.287 0.032 0.000 0.941 99 K CB -0.184 32.336 32.500 0.034 0.000 0.719 99 K HN 0.503 nan 8.250 nan 0.000 0.440 100 D N 1.457 121.846 120.400 -0.019 0.000 2.352 100 D HA 0.002 4.647 4.640 0.008 0.000 0.245 100 D C 0.549 176.803 176.300 -0.075 0.000 1.224 100 D CA 0.135 54.093 54.000 -0.070 0.000 0.879 100 D CB 0.828 41.545 40.800 -0.137 0.000 1.057 100 D HN -0.169 nan 8.370 nan 0.000 0.491 101 K N 1.674 122.044 120.400 -0.049 0.000 2.442 101 K HA -0.091 4.234 4.320 0.008 0.000 0.198 101 K C 1.610 178.175 176.600 -0.059 0.000 1.044 101 K CA 0.484 56.748 56.287 -0.039 0.000 0.948 101 K CB -0.205 32.281 32.500 -0.024 0.000 0.762 101 K HN 0.475 nan 8.250 nan 0.000 0.472 102 S N -0.157 115.489 115.700 -0.091 0.000 2.522 102 S HA 0.042 4.517 4.470 0.008 0.000 0.227 102 S C 1.033 175.542 174.600 -0.151 0.000 0.986 102 S CA -0.118 58.022 58.200 -0.101 0.000 0.929 102 S CB -0.168 62.971 63.200 -0.101 0.000 0.769 102 S HN 0.082 nan 8.310 nan 0.000 0.529 103 L N 1.676 122.769 121.223 -0.217 0.000 2.416 103 L HA 0.473 4.817 4.340 0.008 0.000 0.262 103 L C 0.813 177.606 176.870 -0.128 0.000 1.093 103 L CA -1.295 53.333 54.840 -0.354 0.000 0.801 103 L CB 0.996 42.611 42.059 -0.741 0.000 1.191 103 L HN 0.414 nan 8.230 nan 0.000 0.459 104 C N -0.729 118.552 119.300 -0.031 0.000 2.362 104 C HA 0.827 5.291 4.460 0.008 0.000 0.363 104 C C 0.664 175.831 174.990 0.295 0.000 1.220 104 C CA -0.715 58.384 59.018 0.136 0.000 2.379 104 C CB 0.380 28.221 27.740 0.167 0.000 2.351 104 C HN 0.826 nan 8.230 nan 0.000 0.582 105 G N 0.316 109.270 108.800 0.256 0.000 2.462 105 G HA2 0.622 4.587 3.960 0.008 0.000 0.319 105 G HA3 0.622 4.587 3.960 0.008 0.000 0.319 105 G C -1.098 173.990 174.900 0.313 0.000 1.171 105 G CA -0.893 44.406 45.100 0.332 0.000 0.920 105 G HN 0.890 nan 8.290 nan 0.000 0.499 106 L N 0.881 122.324 121.223 0.366 0.000 2.322 106 L HA 0.515 4.860 4.340 0.008 0.000 0.281 106 L C -0.137 176.819 176.870 0.143 0.000 1.014 106 L CA -0.588 54.398 54.840 0.244 0.000 0.815 106 L CB 1.676 43.915 42.059 0.300 0.000 1.247 106 L HN 0.323 nan 8.230 nan 0.000 0.421 110 Y N 0.773 121.057 120.300 -0.026 0.000 2.558 110 Y HA 0.437 4.993 4.550 0.010 0.000 0.333 110 Y C -1.910 173.977 175.900 -0.022 0.000 1.125 110 Y CA -0.417 57.668 58.100 -0.025 0.000 1.039 110 Y CB 1.601 40.049 38.460 -0.020 0.000 1.331 110 Y HN 0.709 nan 8.280 nan 0.000 0.456 111 E N 3.549 123.225 120.200 -0.873 0.000 2.390 111 E HA 0.779 5.134 4.350 0.008 0.000 0.277 111 E C -1.326 174.758 176.600 -0.860 0.000 0.939 111 E CA -0.695 55.336 56.400 -0.616 0.000 0.769 111 E CB 2.156 31.661 29.700 -0.326 0.000 1.251 111 E HN 1.092 nan 8.360 nan 0.000 0.450 112 G N 0.976 109.513 108.800 -0.439 0.000 2.349 112 G HA2 0.320 4.285 3.960 0.008 0.000 0.294 112 G HA3 0.320 4.285 3.960 0.008 0.000 0.294 112 G C -1.504 173.352 174.900 -0.073 0.000 1.380 112 G CA -0.994 43.950 45.100 -0.259 0.000 0.811 112 G HN 0.291 nan 8.290 nan 0.000 0.519 113 K N 0.554 120.941 120.400 -0.021 0.000 2.222 113 K HA 0.502 4.826 4.320 0.008 0.000 0.243 113 K C -0.151 176.473 176.600 0.040 0.000 1.160 113 K CA -0.262 56.031 56.287 0.011 0.000 1.090 113 K CB -0.180 32.323 32.500 0.006 0.000 1.694 113 K HN 0.766 nan 8.250 nan 0.000 0.361 114 C N -1.930 117.405 119.300 0.058 0.000 3.314 114 C HA 0.590 5.054 4.460 0.008 0.000 0.344 114 C C 0.316 175.347 174.990 0.068 0.000 1.461 114 C CA -1.248 57.813 59.018 0.072 0.000 1.249 114 C CB 0.939 28.747 27.740 0.114 0.000 1.632 114 C HN 0.582 nan 8.230 nan 0.000 0.452 115 S N 0.462 116.197 115.700 0.059 0.000 2.624 115 S HA 0.243 4.718 4.470 0.008 0.000 0.263 115 S C 0.875 175.512 174.600 0.062 0.000 1.287 115 S CA 0.205 58.435 58.200 0.049 0.000 0.990 115 S CB 0.743 63.963 63.200 0.033 0.000 0.950 115 S HN 1.115 nan 8.310 nan 0.000 0.561 116 K N 1.066 121.498 120.400 0.052 0.000 2.057 116 K HA -0.138 4.187 4.320 0.008 0.000 0.207 116 K C 1.845 178.472 176.600 0.045 0.000 1.049 116 K CA 1.449 57.769 56.287 0.054 0.000 0.931 116 K CB -0.269 32.257 32.500 0.044 0.000 0.714 116 K HN 0.669 nan 8.250 nan 0.000 0.440 117 K N 0.478 120.896 120.400 0.031 0.000 2.097 117 K HA -0.151 4.174 4.320 0.008 0.000 0.205 117 K C 2.112 178.718 176.600 0.009 0.000 1.050 117 K CA 1.518 57.815 56.287 0.017 0.000 0.938 117 K CB -0.023 32.483 32.500 0.010 0.000 0.718 117 K HN 0.269 nan 8.250 nan 0.000 0.442 118 E N 0.609 120.820 120.200 0.018 0.000 2.152 118 E HA -0.134 4.220 4.350 0.008 0.000 0.192 118 E C 1.890 178.483 176.600 -0.012 0.000 0.983 118 E CA 0.764 57.164 56.400 0.001 0.000 0.818 118 E CB 0.051 29.764 29.700 0.020 0.000 0.758 118 E HN 0.322 nan 8.360 nan 0.000 0.467 119 A N 1.195 124.056 122.820 0.067 0.000 1.873 119 A HA -0.234 4.091 4.320 0.008 0.000 0.215 119 A C 2.045 179.649 177.584 0.034 0.000 1.186 119 A CA 1.689 53.814 52.037 0.146 0.000 0.616 119 A CB -0.584 18.559 19.000 0.239 0.000 0.823 119 A HN 0.381 nan 8.150 nan 0.000 0.442 120 E N -0.192 120.024 120.200 0.027 0.000 2.077 120 E HA -0.241 4.114 4.350 0.008 0.000 0.193 120 E C 2.084 178.661 176.600 -0.039 0.000 0.989 120 E CA 1.561 57.962 56.400 0.002 0.000 0.800 120 E CB -0.126 29.578 29.700 0.008 0.000 0.746 120 E HN 0.607 nan 8.360 nan 0.000 0.452 121 K N -0.357 120.011 120.400 -0.052 0.000 2.026 121 K HA -0.144 4.181 4.320 0.008 0.000 0.208 121 K C 2.040 178.569 176.600 -0.117 0.000 1.048 121 K CA 1.885 58.130 56.287 -0.070 0.000 0.929 121 K CB -0.127 32.337 32.500 -0.060 0.000 0.713 121 K HN 0.097 nan 8.250 nan 0.000 0.439 122 T N 0.635 115.069 114.554 -0.200 0.000 2.708 122 T HA -0.130 4.224 4.350 0.008 0.000 0.266 122 T C 1.762 176.304 174.700 -0.264 0.000 1.037 122 T CA 1.327 63.229 62.100 -0.330 0.000 1.146 122 T CB -0.219 68.210 68.868 -0.731 0.000 0.865 122 T HN 0.071 nan 8.240 nan 0.000 0.435 123 V N 1.331 121.127 119.914 -0.197 0.000 2.515 123 V HA -0.124 4.000 4.120 0.008 0.000 0.250 123 V C 2.502 178.566 176.094 -0.051 0.000 1.058 123 V CA 1.607 63.863 62.300 -0.073 0.000 1.064 123 V CB -0.423 31.411 31.823 0.018 0.000 0.675 123 V HN 0.378 nan 8.190 nan 0.000 0.461 124 R N -0.371 120.094 120.500 -0.058 0.000 2.115 124 R HA -0.035 4.310 4.340 0.008 0.000 0.226 124 R C 1.341 177.612 176.300 -0.049 0.000 1.100 124 R CA 0.587 56.658 56.100 -0.047 0.000 0.980 124 R CB -0.059 30.214 30.300 -0.045 0.000 0.875 124 R HN 0.511 nan 8.270 nan 0.000 0.445 128 K N 0.631 121.039 120.400 0.014 0.000 2.057 128 K HA 0.014 4.339 4.320 0.008 0.000 0.207 128 K C 1.676 178.319 176.600 0.072 0.000 1.049 128 K CA 1.914 58.216 56.287 0.025 0.000 0.931 128 K CB -0.274 32.222 32.500 -0.006 0.000 0.714 128 K HN 0.546 nan 8.250 nan 0.000 0.440 129 I N 0.581 121.174 120.570 0.038 0.000 2.286 129 I HA -0.183 3.992 4.170 0.008 0.000 0.248 129 I C 2.383 178.515 176.117 0.024 0.000 1.115 129 I CA 1.312 62.625 61.300 0.023 0.000 1.392 129 I CB -0.475 37.523 38.000 -0.002 0.000 1.065 129 I HN 0.386 nan 8.210 nan 0.000 0.418 130 G N 0.274 109.103 108.800 0.048 0.000 2.432 130 G HA2 -0.245 3.720 3.960 0.008 0.000 0.219 130 G HA3 -0.245 3.720 3.960 0.008 0.000 0.219 130 G C 1.503 176.386 174.900 -0.028 0.000 1.135 130 G CA 0.436 45.542 45.100 0.009 0.000 0.767 130 G HN 0.217 nan 8.290 nan 0.000 0.550 131 F N 1.141 121.038 119.950 -0.088 0.000 2.206 131 F HA 0.208 4.739 4.527 0.006 0.000 0.298 131 F C 1.920 177.671 175.800 -0.081 0.000 1.090 131 F CA 0.188 58.147 58.000 -0.069 0.000 1.323 131 F CB -0.052 38.974 39.000 0.045 0.000 1.028 131 F HN 0.150 nan 8.300 nan 0.000 0.492 135 G N 1.218 109.902 108.800 -0.194 0.000 2.198 135 G HA2 -0.232 3.732 3.960 0.008 0.000 0.257 135 G HA3 -0.232 3.732 3.960 0.008 0.000 0.257 135 G C -0.554 174.482 174.900 0.227 0.000 1.042 135 G CA 0.413 45.528 45.100 0.024 0.000 0.791 135 G HN 0.073 nan 8.290 nan 0.000 0.502 136 W N 0.224 121.489 121.300 -0.058 0.000 2.448 136 W HA 0.632 5.296 4.660 0.006 0.000 0.339 136 W C 0.483 177.115 176.519 0.189 0.000 1.124 136 W CA -1.775 55.553 57.345 -0.028 0.000 1.262 136 W CB 0.664 29.929 29.460 -0.326 0.000 1.251 136 W HN 0.012 nan 8.180 nan 0.000 0.597 137 E N 2.300 122.729 120.200 0.382 0.000 2.257 137 E HA 0.106 4.461 4.350 0.008 0.000 0.278 137 E C -0.669 176.148 176.600 0.362 0.000 1.049 137 E CA -0.706 55.866 56.400 0.286 0.000 0.876 137 E CB 1.258 31.045 29.700 0.146 0.000 1.035 137 E HN 0.246 nan 8.360 nan 0.000 0.419 138 L N 3.816 125.178 121.223 0.231 0.000 2.265 138 L HA 0.121 4.466 4.340 0.008 0.000 0.288 138 L C 0.854 177.688 176.870 -0.060 0.000 1.058 138 L CA 0.145 54.955 54.840 -0.049 0.000 0.809 138 L CB 1.028 42.974 42.059 -0.188 0.000 1.179 138 L HN 0.357 nan 8.230 nan 0.000 0.429 139 D N 4.062 124.407 120.400 -0.092 0.000 2.106 139 D HA 0.007 4.652 4.640 0.008 0.000 0.203 139 D C 0.400 176.652 176.300 -0.080 0.000 0.977 139 D CA 1.313 55.279 54.000 -0.056 0.000 0.844 139 D CB 0.416 41.194 40.800 -0.037 0.000 1.002 139 D HN 0.679 nan 8.370 nan 0.000 0.461 140 R N -1.607 118.819 120.500 -0.124 0.000 2.764 140 R HA 0.470 4.814 4.340 0.008 0.000 0.276 140 R C -1.552 174.665 176.300 -0.138 0.000 1.021 140 R CA -0.816 55.220 56.100 -0.107 0.000 0.870 140 R CB 0.213 30.475 30.300 -0.064 0.000 1.293 140 R HN 0.001 nan 8.270 nan 0.000 0.469 141 I N 1.182 121.692 120.570 -0.100 0.000 2.466 141 I HA 0.329 4.503 4.170 0.008 0.000 0.289 141 I C -0.497 175.588 176.117 -0.053 0.000 1.026 141 I CA -0.967 60.278 61.300 -0.091 0.000 1.078 141 I CB 2.192 40.139 38.000 -0.088 0.000 1.249 141 I HN 0.444 nan 8.210 nan 0.000 0.429 142 E N 4.877 125.053 120.200 -0.039 0.000 2.231 142 E HA 0.594 4.948 4.350 0.008 0.000 0.277 142 E C -0.777 175.814 176.600 -0.015 0.000 0.999 142 E CA -0.280 56.108 56.400 -0.021 0.000 0.827 142 E CB 2.283 31.976 29.700 -0.012 0.000 1.101 142 E HN 0.689 nan 8.360 nan 0.000 0.393 143 S N 1.985 117.679 115.700 -0.010 0.000 2.607 143 S HA 0.763 5.238 4.470 0.008 0.000 0.273 143 S C -0.576 174.024 174.600 0.001 0.000 1.148 143 S CA -0.893 57.304 58.200 -0.005 0.000 0.833 143 S CB 1.683 64.878 63.200 -0.008 0.000 1.130 143 S HN 0.500 nan 8.310 nan 0.000 0.470 144 I N 0.173 120.746 120.570 0.004 0.000 2.913 144 I HA 0.813 4.988 4.170 0.008 0.000 0.302 144 I C -1.375 174.750 176.117 0.014 0.000 1.246 144 I CA -0.732 60.573 61.300 0.008 0.000 1.010 144 I CB 1.984 39.987 38.000 0.005 0.000 1.259 144 I HN 1.236 nan 8.210 nan 0.000 0.434 145 A N 5.106 127.940 122.820 0.023 0.000 2.594 145 A HA 0.858 5.182 4.320 0.008 0.000 0.291 145 A C -2.028 175.582 177.584 0.043 0.000 1.105 145 A CA -0.549 51.509 52.037 0.036 0.000 0.694 145 A CB 2.053 21.079 19.000 0.043 0.000 1.291 145 A HN 0.707 nan 8.150 nan 0.000 0.410 146 V N 0.583 120.531 119.914 0.056 0.000 3.048 146 V HA 0.720 4.844 4.120 0.008 0.000 0.303 146 V C -1.397 174.748 176.094 0.084 0.000 1.214 146 V CA -0.229 62.113 62.300 0.070 0.000 0.984 146 V CB 2.037 33.908 31.823 0.081 0.000 1.054 146 V HN 1.239 nan 8.190 nan 0.000 0.430 147 E N 4.087 124.341 120.200 0.090 0.000 2.312 147 E HA 0.680 5.035 4.350 0.008 0.000 0.267 147 E C -1.630 175.057 176.600 0.145 0.000 0.894 147 E CA -0.862 55.598 56.400 0.100 0.000 0.773 147 E CB 2.565 32.304 29.700 0.066 0.000 1.241 147 E HN 0.829 nan 8.360 nan 0.000 0.432 148 H N 0.377 119.467 119.070 0.033 0.000 2.759 148 H HA 0.330 4.893 4.556 0.012 0.000 0.354 148 H C -1.459 173.883 175.328 0.023 0.000 1.074 148 H CA -0.461 55.605 56.048 0.030 0.000 1.226 148 H CB 2.217 32.001 29.762 0.037 0.000 1.648 148 H HN 0.501 nan 8.280 nan 0.000 0.529 149 T N 5.383 119.699 114.554 -0.397 0.000 2.738 149 T HA 0.221 4.575 4.350 0.008 0.000 0.298 149 T C -0.093 174.416 174.700 -0.319 0.000 0.962 149 T CA -0.629 61.328 62.100 -0.239 0.000 0.972 149 T CB 0.304 69.068 68.868 -0.173 0.000 0.928 149 T HN 0.355 nan 8.240 nan 0.000 0.474 150 V N 4.442 124.329 119.914 -0.044 0.000 2.673 150 V HA 0.019 4.143 4.120 0.008 0.000 0.303 150 V C 1.279 177.379 176.094 0.011 0.000 1.046 150 V CA 0.497 62.840 62.300 0.072 0.000 1.126 150 V CB 0.475 32.361 31.823 0.106 0.000 0.934 150 V HN 0.915 nan 8.190 nan 0.000 0.487 151 E N 2.589 122.817 120.200 0.046 0.000 2.152 151 E HA 0.082 4.437 4.350 0.008 0.000 0.195 151 E C 1.319 177.939 176.600 0.033 0.000 0.934 151 E CA 0.421 56.834 56.400 0.022 0.000 0.869 151 E CB 0.359 30.074 29.700 0.025 0.000 0.842 151 E HN 0.667 nan 8.360 nan 0.000 0.472 152 K N -0.752 119.678 120.400 0.051 0.000 2.585 152 K HA 0.346 4.671 4.320 0.008 0.000 0.198 152 K C -0.089 176.538 176.600 0.045 0.000 1.403 152 K CA 0.027 56.337 56.287 0.039 0.000 1.021 152 K CB 1.400 33.918 32.500 0.030 0.000 1.558 152 K HN -0.094 nan 8.250 nan 0.000 0.524 153 L N 1.336 122.595 121.223 0.059 0.000 2.596 153 L HA 0.474 4.819 4.340 0.008 0.000 0.265 153 L C -1.560 175.344 176.870 0.055 0.000 0.962 153 L CA -0.592 54.278 54.840 0.049 0.000 0.891 153 L CB 1.834 43.909 42.059 0.027 0.000 1.248 153 L HN 0.253 nan 8.230 nan 0.000 0.410 154 G N 1.891 110.730 108.800 0.063 0.000 2.569 154 G HA2 0.630 4.594 3.960 0.008 0.000 0.300 154 G HA3 0.630 4.594 3.960 0.008 0.000 0.300 154 G C -1.875 172.957 174.900 -0.113 0.000 1.269 154 G CA -0.550 44.520 45.100 -0.050 0.000 0.959 154 G HN 0.597 nan 8.290 nan 0.000 0.478 155 C N 0.535 119.671 119.300 -0.273 0.000 2.547 155 C HA 0.875 5.340 4.460 0.008 0.000 0.313 155 C C 0.171 175.092 174.990 -0.114 0.000 1.191 155 C CA -0.077 58.881 59.018 -0.099 0.000 1.474 155 C CB 0.288 28.008 27.740 -0.033 0.000 2.081 155 C HN 1.187 nan 8.230 nan 0.000 0.476 156 A N 4.729 127.576 122.820 0.046 0.000 2.330 156 A HA 0.883 5.207 4.320 0.008 0.000 0.327 156 A C -1.184 176.542 177.584 0.237 0.000 1.155 156 A CA -0.374 51.727 52.037 0.106 0.000 0.803 156 A CB 0.794 19.855 19.000 0.103 0.000 1.208 156 A HN 1.347 nan 8.150 nan 0.000 0.477 157 F N 1.906 121.882 119.950 0.044 0.000 2.581 157 F HA 0.700 5.231 4.527 0.007 0.000 0.311 157 F C -0.400 175.433 175.800 0.056 0.000 1.113 157 F CA -0.231 57.810 58.000 0.069 0.000 0.935 157 F CB 1.739 40.735 39.000 -0.007 0.000 1.232 157 F HN 0.862 nan 8.300 nan 0.000 0.445 158 A N 4.155 126.614 122.820 -0.602 0.000 2.422 158 A HA 0.997 5.322 4.320 0.008 0.000 0.302 158 A C -1.659 175.519 177.584 -0.677 0.000 1.041 158 A CA -0.071 51.682 52.037 -0.472 0.000 0.708 158 A CB 1.361 20.267 19.000 -0.158 0.000 1.257 158 A HN 1.718 nan 8.150 nan 0.000 0.414 159 A N 0.461 123.008 122.820 -0.456 0.000 2.594 159 A HA 0.933 5.257 4.320 0.008 0.000 0.291 159 A C -0.585 176.967 177.584 -0.054 0.000 1.105 159 A CA -0.027 51.865 52.037 -0.241 0.000 0.694 159 A CB 1.344 20.203 19.000 -0.235 0.000 1.291 159 A HN 2.472 nan 8.150 nan 0.000 0.410 160 A N 0.451 123.282 122.820 0.019 0.000 2.323 160 A HA 0.736 5.061 4.320 0.008 0.000 0.305 160 A C -0.018 177.612 177.584 0.076 0.000 1.275 160 A CA 0.211 52.273 52.037 0.041 0.000 0.804 160 A CB 0.364 19.387 19.000 0.038 0.000 1.152 160 A HN 2.262 nan 8.150 nan 0.000 0.487 161 A N 3.490 126.355 122.820 0.077 0.000 2.260 161 A HA 0.640 4.964 4.320 0.008 0.000 0.308 161 A C -0.206 177.448 177.584 0.116 0.000 1.254 161 A CA -0.344 51.751 52.037 0.097 0.000 0.874 161 A CB 0.071 19.108 19.000 0.062 0.000 1.153 161 A HN 0.822 nan 8.150 nan 0.000 0.527 162 L N 3.342 124.646 121.223 0.135 0.000 2.290 162 L HA 0.366 4.711 4.340 0.008 0.000 0.284 162 L C 0.167 177.180 176.870 0.238 0.000 1.078 162 L CA -0.156 54.750 54.840 0.110 0.000 0.815 162 L CB 0.678 42.766 42.059 0.049 0.000 1.162 162 L HN 0.864 nan 8.230 nan 0.000 0.435 163 W N 2.918 124.119 121.300 -0.164 0.000 3.483 163 W HA 0.424 5.088 4.660 0.007 0.000 0.378 163 W C -1.577 174.711 176.519 -0.386 0.000 1.097 163 W CA -0.680 56.576 57.345 -0.149 0.000 1.075 163 W CB 1.956 31.435 29.460 0.032 0.000 1.534 163 W HN 0.151 nan 8.180 nan 0.000 0.610 164 Y N 2.093 122.000 120.300 -0.655 0.000 2.485 164 Y HA 0.456 5.007 4.550 0.002 0.000 0.345 164 Y C 0.177 175.938 175.900 -0.231 0.000 0.998 164 Y CA -0.798 57.016 58.100 -0.476 0.000 1.059 164 Y CB 2.405 40.459 38.460 -0.676 0.000 1.234 164 Y HN 0.057 nan 8.280 nan 0.000 0.461 165 K N 0.000 120.416 120.400 0.027 0.000 2.780 165 K HA 0.000 4.325 4.320 0.008 0.000 0.191 165 K CA 0.000 56.315 56.287 0.047 0.000 0.838 165 K CB 0.000 32.530 32.500 0.050 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543