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 2e2i_1_F DATA FIRST_RESID 70 DATA SEQUENCE KEKAIPKDQR ATTPYMTKYE RARILGTRAL QISMNAPVFV DLEGETDPLR DATA SEQUENCE IAMKELAEKK IPLVIRRYLP DGSFEDWSVE ELIVDL 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 70 K HA 0.000 nan 4.320 nan 0.000 0.191 70 K C 0.000 176.635 176.600 0.058 0.000 0.988 70 K CA 0.000 56.313 56.287 0.043 0.000 0.838 70 K CB 0.000 32.518 32.500 0.030 0.000 1.064 71 E N 3.616 123.838 120.200 0.036 0.000 2.427 71 E HA 0.090 4.440 4.350 -0.000 0.000 0.259 71 E C -0.824 175.769 176.600 -0.012 0.000 1.267 71 E CA -0.081 56.338 56.400 0.032 0.000 1.425 71 E CB 0.293 30.004 29.700 0.018 0.000 1.482 71 E HN 0.123 nan 8.360 nan 0.000 0.460 72 K N 0.030 120.425 120.400 -0.008 0.000 2.315 72 K HA 0.499 4.819 4.320 -0.000 0.000 0.291 72 K C 0.233 176.659 176.600 -0.290 0.000 1.074 72 K CA -0.111 56.126 56.287 -0.083 0.000 0.936 72 K CB 1.346 33.837 32.500 -0.016 0.000 1.049 72 K HN 0.154 nan 8.250 nan 0.000 0.471 73 A N 4.699 127.313 122.820 -0.342 0.000 1.971 73 A HA 0.240 4.560 4.320 -0.000 0.000 0.200 73 A C 0.170 177.447 177.584 -0.511 0.000 1.658 73 A CA -0.148 51.579 52.037 -0.516 0.000 0.962 73 A CB 0.222 19.086 19.000 -0.227 0.000 1.053 73 A HN 0.689 nan 8.150 nan 0.000 0.533 74 I N 0.912 121.314 120.570 -0.280 0.000 7.989 74 I HA -0.103 4.066 4.170 -0.000 0.000 0.126 74 I C -2.503 173.517 176.117 -0.161 0.000 1.847 74 I CA -0.287 60.900 61.300 -0.189 0.000 2.041 74 I CB -2.334 35.563 38.000 -0.171 0.000 3.747 74 I HN 0.349 nan 8.210 nan 0.000 0.170 75 P HA 0.123 nan 4.420 nan 0.000 0.275 75 P C 0.927 178.155 177.300 -0.120 0.000 1.266 75 P CA -0.451 62.586 63.100 -0.106 0.000 0.793 75 P CB 1.076 32.727 31.700 -0.081 0.000 1.074 76 K N -0.267 120.060 120.400 -0.122 0.000 2.089 76 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 76 K C 0.676 177.180 176.600 -0.160 0.000 1.048 76 K CA 1.621 57.813 56.287 -0.159 0.000 0.926 76 K CB -0.323 32.098 32.500 -0.132 0.000 0.714 76 K HN 0.489 nan 8.250 nan 0.000 0.448 77 D N -0.493 119.842 120.400 -0.108 0.000 2.423 77 D HA 0.048 4.688 4.640 -0.000 0.000 0.255 77 D C -0.765 175.495 176.300 -0.066 0.000 1.174 77 D CA 0.258 54.208 54.000 -0.082 0.000 1.008 77 D CB 0.732 41.498 40.800 -0.057 0.000 1.101 77 D HN 0.171 nan 8.370 nan 0.000 0.516 78 Q N -0.308 119.470 119.800 -0.037 0.000 2.464 78 Q HA -0.227 4.112 4.340 -0.000 0.000 0.304 78 Q C -0.780 175.222 176.000 0.003 0.000 1.401 78 Q CA 0.433 56.228 55.803 -0.013 0.000 0.806 78 Q CB -1.228 27.499 28.738 -0.018 0.000 1.134 78 Q HN 0.361 nan 8.270 nan 0.000 0.411 79 R N 0.047 120.560 120.500 0.021 0.000 2.216 79 R HA 0.421 4.761 4.340 -0.000 0.000 0.332 79 R C 1.024 177.419 176.300 0.158 0.000 1.056 79 R CA 0.529 56.690 56.100 0.102 0.000 0.901 79 R CB 0.687 31.046 30.300 0.097 0.000 1.039 79 R HN 0.386 nan 8.270 nan 0.000 0.456 80 A N 2.576 125.488 122.820 0.152 0.000 2.218 80 A HA 0.054 4.373 4.320 -0.000 0.000 0.209 80 A C 0.388 178.055 177.584 0.138 0.000 1.168 80 A CA 0.418 52.527 52.037 0.120 0.000 0.804 80 A CB 0.343 19.392 19.000 0.082 0.000 0.834 80 A HN 0.580 nan 8.150 nan 0.000 0.482 81 T N 1.547 116.230 114.554 0.215 0.000 2.824 81 T HA 0.424 4.773 4.350 -0.000 0.000 0.280 81 T C 0.295 175.013 174.700 0.031 0.000 0.995 81 T CA 0.089 62.265 62.100 0.126 0.000 1.009 81 T CB 1.161 70.108 68.868 0.131 0.000 0.955 81 T HN 0.461 nan 8.240 nan 0.000 0.452 82 T N 1.849 116.370 114.554 -0.056 0.000 2.819 82 T HA 0.017 4.367 4.350 -0.000 0.000 0.282 82 T C -1.342 173.193 174.700 -0.275 0.000 1.013 82 T CA -0.862 61.195 62.100 -0.072 0.000 1.159 82 T CB 0.093 68.927 68.868 -0.057 0.000 1.007 82 T HN 0.368 nan 8.240 nan 0.000 0.514 83 P HA 0.045 nan 4.420 nan 0.000 0.241 83 P C -0.083 177.069 177.300 -0.246 0.000 1.191 83 P CA 0.194 63.124 63.100 -0.283 0.000 0.771 83 P CB -0.001 31.760 31.700 0.101 0.000 0.929 84 Y N 0.330 120.499 120.300 -0.217 0.000 2.346 84 Y HA 0.227 4.777 4.550 -0.000 0.000 0.330 84 Y C 1.436 177.228 175.900 -0.181 0.000 1.178 84 Y CA -0.353 57.659 58.100 -0.147 0.000 1.331 84 Y CB 0.350 38.753 38.460 -0.094 0.000 1.253 84 Y HN -0.175 nan 8.280 nan 0.000 0.529 85 M N 4.659 124.240 119.600 -0.032 0.000 2.156 85 M HA 0.155 4.635 4.480 -0.000 0.000 0.345 85 M C 0.041 176.336 176.300 -0.009 0.000 1.398 85 M CA -0.432 54.835 55.300 -0.056 0.000 1.148 85 M CB 0.097 32.667 32.600 -0.050 0.000 1.663 85 M HN 0.861 nan 8.290 nan 0.000 0.464 86 T N 1.927 116.475 114.554 -0.010 0.000 2.855 86 T HA 0.138 4.487 4.350 -0.000 0.000 0.314 86 T C 1.095 175.792 174.700 -0.005 0.000 1.077 86 T CA -0.237 61.878 62.100 0.026 0.000 1.095 86 T CB 0.723 69.654 68.868 0.105 0.000 0.987 86 T HN 0.854 nan 8.240 nan 0.000 0.546 87 K N 0.885 121.228 120.400 -0.095 0.000 2.057 87 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 87 K C 1.687 178.156 176.600 -0.219 0.000 1.049 87 K CA 1.566 57.721 56.287 -0.221 0.000 0.931 87 K CB -0.756 31.529 32.500 -0.358 0.000 0.714 87 K HN 0.745 nan 8.250 nan 0.000 0.440 88 Y N 1.968 122.265 120.300 -0.005 0.000 2.333 88 Y HA -0.099 4.451 4.550 -0.000 0.000 0.290 88 Y C 2.260 178.158 175.900 -0.003 0.000 1.144 88 Y CA 1.191 59.290 58.100 -0.002 0.000 1.228 88 Y CB -0.216 38.244 38.460 -0.000 0.000 0.985 88 Y HN 0.207 nan 8.280 nan 0.000 0.542 89 E N 0.419 120.695 120.200 0.126 0.000 2.017 89 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 89 E C 2.323 178.946 176.600 0.039 0.000 0.997 89 E CA 1.619 58.058 56.400 0.065 0.000 0.804 89 E CB -0.133 29.582 29.700 0.025 0.000 0.757 89 E HN 0.533 nan 8.360 nan 0.000 0.448 90 R N 0.718 121.227 120.500 0.014 0.000 2.092 90 R HA 0.041 4.381 4.340 -0.000 0.000 0.231 90 R C 2.218 178.524 176.300 0.009 0.000 1.119 90 R CA 1.268 57.371 56.100 0.006 0.000 0.970 90 R CB -0.405 29.890 30.300 -0.008 0.000 0.864 90 R HN 0.074 nan 8.270 nan 0.000 0.440 91 A N 1.356 124.178 122.820 0.003 0.000 2.024 91 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 91 A C 2.255 179.855 177.584 0.026 0.000 1.164 91 A CA 1.554 53.595 52.037 0.007 0.000 0.643 91 A CB -0.541 18.458 19.000 -0.002 0.000 0.806 91 A HN 0.494 nan 8.150 nan 0.000 0.451 92 R N -1.085 119.439 120.500 0.040 0.000 2.080 92 R HA 0.029 4.369 4.340 -0.000 0.000 0.222 92 R C 1.748 178.068 176.300 0.033 0.000 1.107 92 R CA 1.034 57.159 56.100 0.042 0.000 0.980 92 R CB -0.313 30.019 30.300 0.052 0.000 0.879 92 R HN 0.345 nan 8.270 nan 0.000 0.439 93 I N 1.339 121.928 120.570 0.031 0.000 2.127 93 I HA -0.269 3.901 4.170 -0.000 0.000 0.241 93 I C 2.101 178.234 176.117 0.027 0.000 1.075 93 I CA 1.380 62.698 61.300 0.029 0.000 1.334 93 I CB -0.462 37.554 38.000 0.028 0.000 1.040 93 I HN 0.202 nan 8.210 nan 0.000 0.405 94 L N -0.235 121.000 121.223 0.021 0.000 2.043 94 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 94 L C 2.549 179.430 176.870 0.018 0.000 1.075 94 L CA 1.757 56.607 54.840 0.018 0.000 0.752 94 L CB -1.354 40.711 42.059 0.011 0.000 0.891 94 L HN 0.395 nan 8.230 nan 0.000 0.432 95 G N -1.078 107.734 108.800 0.019 0.000 2.414 95 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.215 95 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.215 95 G C 1.529 176.441 174.900 0.020 0.000 1.188 95 G CA 1.126 46.237 45.100 0.019 0.000 0.783 95 G HN 0.304 nan 8.290 nan 0.000 0.537 96 T N 0.246 114.814 114.554 0.024 0.000 2.946 96 T HA -0.030 4.319 4.350 -0.000 0.000 0.271 96 T C 2.311 177.028 174.700 0.028 0.000 1.104 96 T CA 0.779 62.894 62.100 0.026 0.000 1.114 96 T CB -0.002 68.883 68.868 0.029 0.000 0.867 96 T HN 0.057 nan 8.240 nan 0.000 0.513 97 R N 0.697 121.215 120.500 0.029 0.000 2.128 97 R HA 0.306 4.646 4.340 -0.000 0.000 0.211 97 R C 2.600 178.913 176.300 0.021 0.000 1.067 97 R CA 0.991 57.111 56.100 0.033 0.000 1.010 97 R CB -0.670 29.655 30.300 0.041 0.000 0.922 97 R HN 0.381 nan 8.270 nan 0.000 0.457 98 A N 1.655 124.486 122.820 0.017 0.000 2.019 98 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 98 A C 2.036 179.625 177.584 0.008 0.000 1.164 98 A CA 0.888 52.931 52.037 0.010 0.000 0.644 98 A CB -0.511 18.495 19.000 0.009 0.000 0.805 98 A HN 0.264 nan 8.150 nan 0.000 0.449 99 L N -0.558 120.671 121.223 0.011 0.000 2.217 99 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 99 L C 2.070 178.945 176.870 0.007 0.000 1.107 99 L CA 2.004 56.849 54.840 0.009 0.000 0.783 99 L CB -0.830 41.236 42.059 0.013 0.000 0.919 99 L HN 0.548 nan 8.230 nan 0.000 0.442 100 Q N -0.778 119.028 119.800 0.009 0.000 2.250 100 Q HA -0.008 4.332 4.340 -0.000 0.000 0.200 100 Q C 2.200 178.195 176.000 -0.008 0.000 0.941 100 Q CA 0.801 56.607 55.803 0.006 0.000 0.872 100 Q CB 0.352 29.100 28.738 0.017 0.000 0.965 100 Q HN 0.487 nan 8.270 nan 0.000 0.480 101 I N 0.970 121.534 120.570 -0.009 0.000 2.315 101 I HA -0.237 3.932 4.170 -0.000 0.000 0.248 101 I C 2.508 178.613 176.117 -0.020 0.000 1.117 101 I CA 1.237 62.523 61.300 -0.023 0.000 1.404 101 I CB -0.258 37.731 38.000 -0.018 0.000 1.071 101 I HN 0.175 nan 8.210 nan 0.000 0.419 102 S N 0.776 116.469 115.700 -0.011 0.000 2.419 102 S HA -0.077 4.393 4.470 -0.000 0.000 0.233 102 S C 1.527 176.120 174.600 -0.011 0.000 1.016 102 S CA 0.791 58.986 58.200 -0.010 0.000 0.974 102 S CB -0.320 62.878 63.200 -0.005 0.000 0.786 102 S HN 0.370 nan 8.310 nan 0.000 0.492 103 M N 3.367 122.961 119.600 -0.011 0.000 3.443 103 M HA 0.196 4.676 4.480 -0.000 0.000 0.228 103 M C -0.552 175.737 176.300 -0.018 0.000 1.227 103 M CA -0.302 54.992 55.300 -0.011 0.000 1.321 103 M CB -0.549 32.048 32.600 -0.006 0.000 1.134 103 M HN 0.403 nan 8.290 nan 0.000 0.567 104 N N 0.855 119.541 118.700 -0.023 0.000 2.726 104 N HA -0.180 4.559 4.740 -0.000 0.000 0.287 104 N C -0.746 174.740 175.510 -0.041 0.000 1.052 104 N CA 0.639 53.669 53.050 -0.032 0.000 0.805 104 N CB -0.932 37.539 38.487 -0.027 0.000 0.944 104 N HN 0.503 nan 8.380 nan 0.000 0.574 105 A N 0.997 123.785 122.820 -0.054 0.000 2.380 105 A HA 0.774 5.094 4.320 -0.000 0.000 0.315 105 A C -2.215 175.287 177.584 -0.137 0.000 1.101 105 A CA -1.663 50.331 52.037 -0.072 0.000 0.771 105 A CB 0.960 19.932 19.000 -0.046 0.000 1.287 105 A HN 0.249 nan 8.150 nan 0.000 0.436 106 P HA 0.188 nan 4.420 nan 0.000 0.264 106 P C -0.865 176.108 177.300 -0.545 0.000 1.173 106 P CA 0.271 63.151 63.100 -0.367 0.000 0.761 106 P CB 0.323 31.759 31.700 -0.440 0.000 0.794 107 V N 3.940 123.554 119.914 -0.500 0.000 2.409 107 V HA 0.270 4.390 4.120 -0.000 0.000 0.291 107 V C 0.261 176.119 176.094 -0.393 0.000 1.020 107 V CA -0.198 61.870 62.300 -0.387 0.000 0.848 107 V CB 1.124 32.847 31.823 -0.166 0.000 0.990 107 V HN 0.438 nan 8.190 nan 0.000 0.430 108 F N 3.230 123.182 119.950 0.002 0.000 2.713 108 F HA 0.451 4.978 4.527 0.000 0.000 0.294 108 F C 0.293 176.093 175.800 0.001 0.000 1.152 108 F CA -0.125 57.876 58.000 0.002 0.000 1.385 108 F CB 0.661 39.663 39.000 0.002 0.000 0.981 108 F HN 0.261 nan 8.300 nan 0.000 0.514 109 V N -0.701 119.277 119.914 0.106 0.000 2.971 109 V HA 0.204 4.324 4.120 -0.000 0.000 0.309 109 V C -0.799 175.314 176.094 0.031 0.000 1.130 109 V CA -1.228 61.115 62.300 0.071 0.000 0.964 109 V CB 2.435 34.294 31.823 0.060 0.000 1.029 109 V HN -0.135 nan 8.190 nan 0.000 0.427 110 D N 3.187 123.603 120.400 0.027 0.000 2.371 110 D HA 0.304 4.944 4.640 -0.000 0.000 0.256 110 D C -0.334 175.971 176.300 0.007 0.000 1.193 110 D CA -0.027 53.980 54.000 0.013 0.000 0.881 110 D CB 1.126 41.934 40.800 0.014 0.000 1.143 110 D HN 0.185 nan 8.370 nan 0.000 0.473 111 L N 2.423 123.645 121.223 -0.001 0.000 2.433 111 L HA 0.091 4.431 4.340 -0.000 0.000 0.275 111 L C 1.220 178.089 176.870 -0.001 0.000 1.128 111 L CA 0.394 55.232 54.840 -0.003 0.000 0.875 111 L CB 0.030 42.083 42.059 -0.010 0.000 1.171 111 L HN 0.308 nan 8.230 nan 0.000 0.463 112 E N 3.461 123.662 120.200 0.001 0.000 2.282 112 E HA 0.308 4.658 4.350 -0.000 0.000 0.247 112 E C 0.593 177.193 176.600 -0.000 0.000 1.113 112 E CA -0.158 56.243 56.400 0.001 0.000 1.095 112 E CB 0.051 29.753 29.700 0.003 0.000 1.328 112 E HN 0.857 nan 8.360 nan 0.000 0.463 113 G N 3.191 111.990 108.800 -0.002 0.000 2.333 113 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.296 113 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.296 113 G C -0.317 174.581 174.900 -0.003 0.000 1.059 113 G CA 0.171 45.270 45.100 -0.003 0.000 1.050 113 G HN 0.452 nan 8.290 nan 0.000 0.508 114 E N -0.934 119.264 120.200 -0.004 0.000 2.293 114 E HA 0.588 4.938 4.350 -0.000 0.000 0.270 114 E C 0.913 177.509 176.600 -0.006 0.000 0.879 114 E CA -0.008 56.390 56.400 -0.004 0.000 0.756 114 E CB 1.690 31.389 29.700 -0.003 0.000 1.208 114 E HN 0.447 nan 8.360 nan 0.000 0.428 115 T N -2.428 112.123 114.554 -0.006 0.000 2.969 115 T HA 0.069 4.419 4.350 -0.000 0.000 0.258 115 T C 0.280 174.975 174.700 -0.007 0.000 0.962 115 T CA -0.291 61.805 62.100 -0.008 0.000 0.903 115 T CB 0.266 69.130 68.868 -0.007 0.000 1.177 115 T HN 0.182 nan 8.240 nan 0.000 0.511 116 D N 4.162 124.559 120.400 -0.005 0.000 2.339 116 D HA 0.279 4.919 4.640 -0.000 0.000 0.241 116 D C -1.566 174.731 176.300 -0.004 0.000 1.183 116 D CA -2.457 51.541 54.000 -0.004 0.000 0.859 116 D CB 1.641 42.439 40.800 -0.003 0.000 1.067 116 D HN 0.033 nan 8.370 nan 0.000 0.484 117 P HA -0.084 nan 4.420 nan 0.000 0.242 117 P C 0.758 178.058 177.300 0.000 0.000 1.198 117 P CA 0.209 63.307 63.100 -0.004 0.000 0.756 117 P CB 0.295 31.991 31.700 -0.005 0.000 0.911 118 L N -0.850 120.374 121.223 0.001 0.000 2.467 118 L HA 0.267 4.606 4.340 -0.000 0.000 0.213 118 L C 2.409 179.281 176.870 0.004 0.000 1.053 118 L CA 1.035 55.877 54.840 0.003 0.000 0.847 118 L CB -0.381 41.680 42.059 0.003 0.000 1.075 118 L HN -0.326 nan 8.230 nan 0.000 0.479 119 R N -0.398 120.103 120.500 0.002 0.000 2.148 119 R HA -0.013 4.327 4.340 -0.000 0.000 0.227 119 R C 2.053 178.355 176.300 0.004 0.000 1.103 119 R CA 1.477 57.578 56.100 0.002 0.000 0.983 119 R CB -0.353 29.948 30.300 0.001 0.000 0.874 119 R HN 0.324 nan 8.270 nan 0.000 0.451 120 I N 0.648 121.220 120.570 0.003 0.000 2.394 120 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 120 I C 2.326 178.450 176.117 0.013 0.000 1.136 120 I CA 1.110 62.413 61.300 0.005 0.000 1.425 120 I CB -0.131 37.867 38.000 -0.003 0.000 1.079 120 I HN 0.114 nan 8.210 nan 0.000 0.425 121 A N -0.488 122.340 122.820 0.013 0.000 2.067 121 A HA -0.054 4.265 4.320 -0.000 0.000 0.217 121 A C 2.281 179.877 177.584 0.019 0.000 1.156 121 A CA 0.882 52.931 52.037 0.021 0.000 0.683 121 A CB -0.443 18.569 19.000 0.020 0.000 0.808 121 A HN 0.325 nan 8.150 nan 0.000 0.455 122 M N -1.053 118.555 119.600 0.013 0.000 2.288 122 M HA -0.028 4.452 4.480 -0.000 0.000 0.266 122 M C 2.115 178.422 176.300 0.012 0.000 1.072 122 M CA 1.224 56.530 55.300 0.010 0.000 1.132 122 M CB -0.085 32.518 32.600 0.005 0.000 1.386 122 M HN 0.318 nan 8.290 nan 0.000 0.432 123 K N 0.481 120.889 120.400 0.014 0.000 2.365 123 K HA -0.058 4.262 4.320 -0.000 0.000 0.197 123 K C 1.219 177.835 176.600 0.025 0.000 1.042 123 K CA 0.744 57.041 56.287 0.016 0.000 0.987 123 K CB 0.280 32.788 32.500 0.014 0.000 0.779 123 K HN 0.333 nan 8.250 nan 0.000 0.484 124 E N 0.324 120.543 120.200 0.033 0.000 2.481 124 E HA -0.082 4.268 4.350 -0.000 0.000 0.195 124 E C 1.565 178.189 176.600 0.040 0.000 1.047 124 E CA 0.128 56.558 56.400 0.050 0.000 0.867 124 E CB 0.296 30.037 29.700 0.069 0.000 0.858 124 E HN 0.204 nan 8.360 nan 0.000 0.513 125 L N -0.616 120.623 121.223 0.027 0.000 2.316 125 L HA 0.227 4.566 4.340 -0.000 0.000 0.207 125 L C 2.099 178.976 176.870 0.011 0.000 1.070 125 L CA 0.823 55.674 54.840 0.019 0.000 0.820 125 L CB 0.045 42.113 42.059 0.014 0.000 0.992 125 L HN -0.022 nan 8.230 nan 0.000 0.466 126 A N -0.044 122.782 122.820 0.010 0.000 1.873 126 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 126 A C 1.010 178.597 177.584 0.006 0.000 1.186 126 A CA 1.049 53.089 52.037 0.005 0.000 0.616 126 A CB -0.628 18.376 19.000 0.005 0.000 0.823 126 A HN 0.569 nan 8.150 nan 0.000 0.442 127 E N 1.591 121.799 120.200 0.013 0.000 1.932 127 E HA 0.133 4.483 4.350 -0.000 0.000 0.275 127 E C -0.748 175.861 176.600 0.014 0.000 1.159 127 E CA -0.472 55.937 56.400 0.014 0.000 0.905 127 E CB 0.432 30.145 29.700 0.021 0.000 1.059 127 E HN 0.136 nan 8.360 nan 0.000 0.400 128 K N 3.322 123.726 120.400 0.005 0.000 1.925 128 K HA -0.044 4.276 4.320 -0.000 0.000 0.216 128 K C 0.038 176.636 176.600 -0.003 0.000 1.159 128 K CA 0.537 56.825 56.287 0.002 0.000 1.219 128 K CB -0.236 32.262 32.500 -0.003 0.000 1.143 128 K HN 0.380 nan 8.250 nan 0.000 0.258 129 K N 1.721 122.126 120.400 0.008 0.000 3.012 129 K HA 0.296 4.616 4.320 -0.000 0.000 0.207 129 K C -0.394 176.216 176.600 0.017 0.000 1.130 129 K CA -0.131 56.152 56.287 -0.006 0.000 1.021 129 K CB 0.546 33.062 32.500 0.027 0.000 0.736 129 K HN 0.247 nan 8.250 nan 0.000 0.448 130 I N 2.484 123.065 120.570 0.017 0.000 2.328 130 I HA 0.238 4.408 4.170 -0.000 0.000 0.287 130 I C -2.192 173.927 176.117 0.003 0.000 1.012 130 I CA -2.192 59.130 61.300 0.037 0.000 1.195 130 I CB 1.367 39.396 38.000 0.048 0.000 1.350 130 I HN -0.092 nan 8.210 nan 0.000 0.464 131 P HA 0.377 nan 4.420 nan 0.000 0.219 131 P C -0.796 176.504 177.300 0.000 0.000 1.832 131 P CA 0.025 63.103 63.100 -0.038 0.000 1.014 131 P CB -0.012 31.629 31.700 -0.099 0.000 1.939 132 L N 0.200 121.432 121.223 0.016 0.000 2.341 132 L HA 0.627 4.967 4.340 -0.000 0.000 0.267 132 L C -0.264 176.625 176.870 0.032 0.000 1.009 132 L CA -1.288 53.566 54.840 0.025 0.000 0.819 132 L CB 2.780 44.859 42.059 0.033 0.000 1.323 132 L HN -0.180 nan 8.230 nan 0.000 0.425 133 V N 3.738 123.670 119.914 0.031 0.000 2.409 133 V HA 0.425 4.545 4.120 -0.000 0.000 0.291 133 V C -0.060 176.064 176.094 0.049 0.000 1.020 133 V CA -0.561 61.767 62.300 0.046 0.000 0.848 133 V CB 1.653 33.492 31.823 0.028 0.000 0.990 133 V HN 0.391 nan 8.190 nan 0.000 0.430 134 I N 6.302 126.925 120.570 0.088 0.000 2.575 134 I HA 0.350 4.520 4.170 -0.000 0.000 0.285 134 I C 0.514 176.673 176.117 0.071 0.000 1.085 134 I CA 0.186 61.532 61.300 0.078 0.000 1.403 134 I CB 0.997 39.057 38.000 0.099 0.000 1.409 134 I HN 0.630 nan 8.210 nan 0.000 0.557 135 R N 6.246 126.733 120.500 -0.023 0.000 2.443 135 R HA 0.338 4.678 4.340 -0.000 0.000 0.287 135 R C -0.622 175.534 176.300 -0.241 0.000 1.425 135 R CA -0.664 55.355 56.100 -0.136 0.000 1.300 135 R CB 0.536 30.640 30.300 -0.327 0.000 1.129 135 R HN 0.561 nan 8.270 nan 0.000 0.577 136 R N 2.597 123.071 120.500 -0.043 0.000 2.442 136 R HA 0.098 4.438 4.340 -0.000 0.000 0.291 136 R C -0.810 175.453 176.300 -0.062 0.000 1.069 136 R CA 0.287 56.377 56.100 -0.017 0.000 1.022 136 R CB 0.580 30.926 30.300 0.076 0.000 0.976 136 R HN 0.411 nan 8.270 nan 0.000 0.443 137 Y N 2.420 122.796 120.300 0.127 0.000 2.342 137 Y HA 0.310 4.860 4.550 -0.000 0.000 0.334 137 Y C 0.396 176.357 175.900 0.102 0.000 1.067 137 Y CA -0.770 57.415 58.100 0.141 0.000 1.128 137 Y CB 1.175 39.693 38.460 0.097 0.000 1.200 137 Y HN 0.262 nan 8.280 nan 0.000 0.464 138 L N 4.662 126.051 121.223 0.277 0.000 2.387 138 L HA 0.374 4.714 4.340 -0.000 0.000 0.266 138 L C -1.581 175.374 176.870 0.141 0.000 1.059 138 L CA -1.922 53.017 54.840 0.165 0.000 0.801 138 L CB 1.086 43.217 42.059 0.121 0.000 1.223 138 L HN 0.471 nan 8.230 nan 0.000 0.456 139 P HA -0.076 nan 4.420 nan 0.000 0.229 139 P C 0.540 177.870 177.300 0.050 0.000 1.160 139 P CA 0.524 63.658 63.100 0.058 0.000 0.777 139 P CB 0.024 31.747 31.700 0.038 0.000 0.814 140 D N -0.877 119.557 120.400 0.057 0.000 2.264 140 D HA -0.033 4.607 4.640 -0.000 0.000 0.208 140 D C 1.605 177.941 176.300 0.061 0.000 0.966 140 D CA 1.630 55.658 54.000 0.048 0.000 0.864 140 D CB -0.777 40.046 40.800 0.039 0.000 0.933 140 D HN 0.271 nan 8.370 nan 0.000 0.499 141 G N -0.287 108.574 108.800 0.101 0.000 2.699 141 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.198 141 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.198 141 G C 0.404 175.467 174.900 0.272 0.000 1.033 141 G CA 0.226 45.407 45.100 0.135 0.000 0.728 141 G HN 0.780 nan 8.290 nan 0.000 0.484 142 S N 0.841 116.654 115.700 0.188 0.000 2.569 142 S HA 0.595 5.065 4.470 -0.000 0.000 0.274 142 S C 0.116 174.873 174.600 0.262 0.000 1.353 142 S CA 0.620 58.898 58.200 0.131 0.000 1.023 142 S CB 0.572 63.767 63.200 -0.009 0.000 0.876 142 S HN 1.644 nan 8.310 nan 0.000 0.540 143 F N -1.801 118.203 119.950 0.091 0.000 2.664 143 F HA 0.859 5.386 4.527 -0.000 0.000 0.329 143 F C -0.548 175.239 175.800 -0.021 0.000 1.090 143 F CA -1.251 56.739 58.000 -0.018 0.000 0.978 143 F CB 1.337 40.198 39.000 -0.232 0.000 1.378 143 F HN 0.560 nan 8.300 nan 0.000 0.495 144 E N 0.474 120.810 120.200 0.225 0.000 2.292 144 E HA 0.278 4.628 4.350 -0.000 0.000 0.272 144 E C -1.877 174.866 176.600 0.239 0.000 0.881 144 E CA -0.995 55.510 56.400 0.175 0.000 0.754 144 E CB 2.367 32.211 29.700 0.240 0.000 1.201 144 E HN 0.516 nan 8.360 nan 0.000 0.425 145 D N 1.522 121.981 120.400 0.098 0.000 2.210 145 D HA 0.389 5.029 4.640 -0.000 0.000 0.249 145 D C -1.096 175.142 176.300 -0.104 0.000 1.078 145 D CA 0.103 54.143 54.000 0.068 0.000 0.875 145 D CB 0.663 41.481 40.800 0.030 0.000 1.175 145 D HN 0.190 nan 8.370 nan 0.000 0.440 146 W N 0.722 122.023 121.300 0.002 0.000 2.998 146 W HA 0.324 4.984 4.660 -0.000 0.000 0.335 146 W C 0.115 176.628 176.519 -0.009 0.000 1.110 146 W CA -0.813 56.530 57.345 -0.003 0.000 1.230 146 W CB 1.245 30.705 29.460 0.000 0.000 1.405 146 W HN 0.251 nan 8.180 nan 0.000 0.493 147 S N 0.178 115.988 115.700 0.183 0.000 2.669 147 S HA 0.399 4.869 4.470 -0.000 0.000 0.270 147 S C 0.366 175.045 174.600 0.132 0.000 1.225 147 S CA -0.630 57.635 58.200 0.109 0.000 0.991 147 S CB 1.352 64.578 63.200 0.044 0.000 0.987 147 S HN 0.356 nan 8.310 nan 0.000 0.552 148 V N 1.555 121.514 119.914 0.075 0.000 2.871 148 V HA -0.044 4.076 4.120 -0.000 0.000 0.256 148 V C 2.407 178.527 176.094 0.043 0.000 1.082 148 V CA 1.590 63.924 62.300 0.057 0.000 1.105 148 V CB -1.285 30.560 31.823 0.037 0.000 0.713 148 V HN 0.883 nan 8.190 nan 0.000 0.473 149 E N 0.348 120.570 120.200 0.036 0.000 2.028 149 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 149 E C 2.200 178.825 176.600 0.043 0.000 0.988 149 E CA 1.338 57.751 56.400 0.022 0.000 0.799 149 E CB -0.158 29.545 29.700 0.004 0.000 0.755 149 E HN 0.644 nan 8.360 nan 0.000 0.447 150 E N 0.808 121.057 120.200 0.083 0.000 2.070 150 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 150 E C 0.486 177.191 176.600 0.176 0.000 1.004 150 E CA 0.543 57.027 56.400 0.140 0.000 0.805 150 E CB -0.131 29.694 29.700 0.208 0.000 0.744 150 E HN 0.167 nan 8.360 nan 0.000 0.451 151 L N 1.691 123.013 121.223 0.165 0.000 2.416 151 L HA 0.057 4.397 4.340 -0.000 0.000 0.272 151 L C -0.049 176.781 176.870 -0.067 0.000 1.161 151 L CA -0.394 54.472 54.840 0.043 0.000 0.845 151 L CB 0.482 42.540 42.059 -0.003 0.000 1.119 151 L HN 0.004 nan 8.230 nan 0.000 0.464 152 I N 3.582 124.032 120.570 -0.199 0.000 2.416 152 I HA 0.079 4.249 4.170 -0.000 0.000 0.288 152 I C 0.013 175.985 176.117 -0.241 0.000 1.051 152 I CA 0.226 61.341 61.300 -0.308 0.000 1.375 152 I CB 1.242 38.828 38.000 -0.690 0.000 1.407 152 I HN 0.139 nan 8.210 nan 0.000 0.516 153 V N 6.818 126.649 119.914 -0.137 0.000 2.240 153 V HA 0.163 4.283 4.120 -0.000 0.000 0.265 153 V C 0.433 176.508 176.094 -0.032 0.000 1.073 153 V CA -0.243 62.018 62.300 -0.065 0.000 0.857 153 V CB 0.572 32.373 31.823 -0.036 0.000 1.114 153 V HN 0.753 nan 8.190 nan 0.000 0.469 154 D N 3.257 123.669 120.400 0.021 0.000 2.435 154 D HA 0.224 4.863 4.640 -0.000 0.000 0.257 154 D C 1.004 177.342 176.300 0.063 0.000 1.290 154 D CA 0.443 54.496 54.000 0.089 0.000 0.994 154 D CB 0.067 41.037 40.800 0.283 0.000 1.014 154 D HN 0.291 nan 8.370 nan 0.000 0.378 155 L N 0.000 121.267 121.223 0.074 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.855 54.840 0.025 0.000 0.813 155 L CB 0.000 42.060 42.059 0.001 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502