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 3fki_1_F DATA FIRST_RESID 69 DATA SEQUENCE LKEKAIPKDQ RATTPYMTKY ERARILGTRA LQISMNAPVF VDLEGETDPL DATA SEQUENCE RIAMKELAEK KIPLVIRRYL PDGSFEDWSV EELIVDL 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 69 L HA 0.000 nan 4.340 nan 0.000 0.249 69 L C 0.000 176.882 176.870 0.019 0.000 1.165 69 L CA 0.000 54.849 54.840 0.016 0.000 0.813 69 L CB 0.000 42.070 42.059 0.018 0.000 0.961 70 K N 0.761 121.170 120.400 0.014 0.000 2.629 70 K HA 0.448 4.767 4.320 -0.000 0.000 0.239 70 K C -0.463 176.144 176.600 0.012 0.000 1.102 70 K CA 0.142 56.438 56.287 0.014 0.000 1.019 70 K CB 0.383 32.887 32.500 0.007 0.000 1.481 70 K HN 0.471 nan 8.250 nan 0.000 0.455 71 E N 0.678 120.874 120.200 -0.007 0.000 2.263 71 E HA 0.304 4.654 4.350 -0.000 0.000 0.268 71 E C -1.674 174.893 176.600 -0.055 0.000 0.884 71 E CA -0.390 55.990 56.400 -0.033 0.000 0.766 71 E CB 2.046 31.727 29.700 -0.033 0.000 1.196 71 E HN 0.279 nan 8.360 nan 0.000 0.416 72 K N 2.757 123.104 120.400 -0.089 0.000 7.455 72 K HA -0.028 4.292 4.320 -0.000 0.000 0.613 72 K C -1.286 175.144 176.600 -0.283 0.000 2.565 72 K CA 0.426 56.622 56.287 -0.151 0.000 1.987 72 K CB -0.553 31.907 32.500 -0.066 0.000 2.328 72 K HN 1.390 nan 8.250 nan 0.000 0.309 73 A N 2.410 124.864 122.820 -0.610 0.000 1.940 73 A HA -0.134 4.186 4.320 -0.000 0.000 0.245 73 A C 0.119 177.429 177.584 -0.457 0.000 1.356 73 A CA 0.740 52.234 52.037 -0.905 0.000 0.699 73 A CB -1.753 16.901 19.000 -0.575 0.000 1.180 73 A HN 0.652 nan 8.150 nan 0.000 0.272 74 I N 4.080 124.408 120.570 -0.404 0.000 2.668 74 I HA 0.142 4.311 4.170 -0.000 0.000 0.285 74 I C -0.555 175.457 176.117 -0.176 0.000 1.168 74 I CA -1.004 60.168 61.300 -0.213 0.000 1.424 74 I CB 0.188 38.103 38.000 -0.143 0.000 1.377 74 I HN 0.555 nan 8.210 nan 0.000 0.560 75 P HA -0.042 nan 4.420 nan 0.000 0.273 75 P C 0.263 177.484 177.300 -0.131 0.000 1.258 75 P CA -0.338 62.695 63.100 -0.113 0.000 0.802 75 P CB 0.639 32.285 31.700 -0.090 0.000 1.040 76 K N -0.784 119.537 120.400 -0.131 0.000 2.519 76 K HA -0.101 4.219 4.320 -0.000 0.000 0.196 76 K C 0.414 176.904 176.600 -0.184 0.000 1.041 76 K CA 0.822 57.002 56.287 -0.178 0.000 0.954 76 K CB -0.105 32.305 32.500 -0.149 0.000 0.774 76 K HN 0.418 nan 8.250 nan 0.000 0.480 77 D N -1.364 118.957 120.400 -0.133 0.000 2.414 77 D HA 0.166 4.806 4.640 -0.000 0.000 0.241 77 D C -0.480 175.768 176.300 -0.087 0.000 1.008 77 D CA -0.153 53.782 54.000 -0.108 0.000 1.001 77 D CB 1.023 41.777 40.800 -0.078 0.000 1.277 77 D HN 0.060 nan 8.370 nan 0.000 0.538 78 Q N -1.194 118.572 119.800 -0.057 0.000 2.342 78 Q HA -0.223 4.117 4.340 -0.000 0.000 0.196 78 Q C -0.437 175.559 176.000 -0.006 0.000 0.629 78 Q CA 0.695 56.480 55.803 -0.030 0.000 1.365 78 Q CB -1.090 27.627 28.738 -0.037 0.000 1.406 78 Q HN 0.382 nan 8.270 nan 0.000 0.840 79 R N 0.314 120.805 120.500 -0.015 0.000 2.449 79 R HA 0.328 4.667 4.340 -0.000 0.000 0.296 79 R C 0.675 177.077 176.300 0.170 0.000 1.047 79 R CA 0.956 57.100 56.100 0.073 0.000 1.018 79 R CB 0.522 30.801 30.300 -0.035 0.000 0.962 79 R HN 0.313 nan 8.270 nan 0.000 0.428 80 A N 2.148 125.083 122.820 0.192 0.000 2.610 80 A HA 0.142 4.462 4.320 -0.000 0.000 0.291 80 A C 0.089 177.757 177.584 0.139 0.000 1.116 80 A CA -0.462 51.663 52.037 0.148 0.000 0.963 80 A CB 0.269 19.320 19.000 0.084 0.000 1.220 80 A HN 0.694 nan 8.150 nan 0.000 0.530 81 T N -2.043 112.627 114.554 0.194 0.000 2.943 81 T HA 0.482 4.832 4.350 -0.000 0.000 0.284 81 T C 0.204 174.850 174.700 -0.090 0.000 1.015 81 T CA -0.330 61.790 62.100 0.033 0.000 1.042 81 T CB 0.760 69.608 68.868 -0.034 0.000 1.055 81 T HN 0.107 nan 8.240 nan 0.000 0.500 82 T N 4.299 118.772 114.554 -0.135 0.000 2.778 82 T HA 0.122 4.471 4.350 -0.000 0.000 0.282 82 T C -1.517 172.985 174.700 -0.331 0.000 0.983 82 T CA -0.573 61.460 62.100 -0.113 0.000 1.193 82 T CB 0.103 68.947 68.868 -0.039 0.000 0.938 82 T HN 0.497 nan 8.240 nan 0.000 0.523 83 P HA -0.017 nan 4.420 nan 0.000 0.225 83 P C -0.149 176.940 177.300 -0.351 0.000 1.148 83 P CA 0.687 63.577 63.100 -0.350 0.000 0.779 83 P CB 0.011 31.664 31.700 -0.079 0.000 0.780 84 Y N -0.722 119.478 120.300 -0.167 0.000 2.319 84 Y HA 0.199 4.749 4.550 -0.001 0.000 0.328 84 Y C 1.278 177.093 175.900 -0.140 0.000 1.133 84 Y CA -0.685 57.351 58.100 -0.107 0.000 1.265 84 Y CB 0.220 38.642 38.460 -0.065 0.000 1.218 84 Y HN -0.171 nan 8.280 nan 0.000 0.508 85 M N 4.557 124.189 119.600 0.053 0.000 2.251 85 M HA 0.074 4.554 4.480 -0.000 0.000 0.346 85 M C 0.169 176.493 176.300 0.039 0.000 1.499 85 M CA -0.182 55.124 55.300 0.011 0.000 1.128 85 M CB 0.155 32.770 32.600 0.024 0.000 1.809 85 M HN 0.860 nan 8.290 nan 0.000 0.464 86 T N 2.039 116.606 114.554 0.023 0.000 2.898 86 T HA 0.186 4.536 4.350 -0.000 0.000 0.301 86 T C 1.052 175.790 174.700 0.064 0.000 1.049 86 T CA -0.370 61.766 62.100 0.060 0.000 1.095 86 T CB 0.828 69.752 68.868 0.093 0.000 0.976 86 T HN 0.862 nan 8.240 nan 0.000 0.539 87 K N 0.974 121.399 120.400 0.042 0.000 2.211 87 K HA -0.191 4.129 4.320 -0.000 0.000 0.204 87 K C 1.419 177.954 176.600 -0.107 0.000 1.047 87 K CA 1.527 57.779 56.287 -0.060 0.000 0.935 87 K CB -0.620 31.795 32.500 -0.142 0.000 0.728 87 K HN 0.709 nan 8.250 nan 0.000 0.452 88 Y N 1.884 122.180 120.300 -0.007 0.000 2.220 88 Y HA -0.062 4.488 4.550 -0.000 0.000 0.291 88 Y C 2.254 178.155 175.900 0.000 0.000 1.129 88 Y CA 1.355 59.453 58.100 -0.003 0.000 1.161 88 Y CB -0.064 38.394 38.460 -0.003 0.000 0.997 88 Y HN 0.155 nan 8.280 nan 0.000 0.522 89 E N 0.024 120.316 120.200 0.153 0.000 2.031 89 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 89 E C 2.288 178.920 176.600 0.052 0.000 0.994 89 E CA 1.101 57.550 56.400 0.083 0.000 0.800 89 E CB -0.192 29.536 29.700 0.047 0.000 0.752 89 E HN 0.275 nan 8.360 nan 0.000 0.447 90 R N 0.500 121.020 120.500 0.035 0.000 2.091 90 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 90 R C 2.176 178.482 176.300 0.010 0.000 1.136 90 R CA 1.337 57.448 56.100 0.019 0.000 0.959 90 R CB -0.212 30.094 30.300 0.009 0.000 0.856 90 R HN 0.159 nan 8.270 nan 0.000 0.437 91 A N 0.448 123.265 122.820 -0.004 0.000 2.067 91 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 91 A C 2.114 179.703 177.584 0.009 0.000 1.158 91 A CA 1.153 53.180 52.037 -0.016 0.000 0.661 91 A CB -0.385 18.580 19.000 -0.059 0.000 0.801 91 A HN 0.337 nan 8.150 nan 0.000 0.452 92 R N -0.597 119.920 120.500 0.029 0.000 2.090 92 R HA 0.117 4.457 4.340 -0.000 0.000 0.219 92 R C 1.884 178.204 176.300 0.032 0.000 1.100 92 R CA 0.924 57.046 56.100 0.036 0.000 0.991 92 R CB -0.252 30.079 30.300 0.052 0.000 0.893 92 R HN 0.506 nan 8.270 nan 0.000 0.443 93 I N 1.299 121.889 120.570 0.033 0.000 2.163 93 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 93 I C 2.159 178.294 176.117 0.030 0.000 1.085 93 I CA 1.419 62.738 61.300 0.032 0.000 1.347 93 I CB -0.292 37.727 38.000 0.031 0.000 1.044 93 I HN 0.183 nan 8.210 nan 0.000 0.408 94 L N 0.394 121.632 121.223 0.024 0.000 2.131 94 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 94 L C 2.609 179.492 176.870 0.022 0.000 1.092 94 L CA 1.542 56.395 54.840 0.022 0.000 0.759 94 L CB -1.010 41.057 42.059 0.014 0.000 0.903 94 L HN 0.363 nan 8.230 nan 0.000 0.435 95 G N -1.057 107.755 108.800 0.020 0.000 2.395 95 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.214 95 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.214 95 G C 1.572 176.486 174.900 0.024 0.000 1.177 95 G CA 0.982 46.094 45.100 0.019 0.000 0.794 95 G HN 0.280 nan 8.290 nan 0.000 0.532 96 T N 0.605 115.176 114.554 0.028 0.000 2.746 96 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 96 T C 2.389 177.111 174.700 0.037 0.000 1.039 96 T CA 1.369 63.488 62.100 0.031 0.000 1.142 96 T CB -0.043 68.845 68.868 0.034 0.000 0.866 96 T HN 0.211 nan 8.240 nan 0.000 0.444 97 R N 1.567 122.092 120.500 0.042 0.000 2.066 97 R HA 0.153 4.493 4.340 -0.000 0.000 0.232 97 R C 2.537 178.864 176.300 0.045 0.000 1.131 97 R CA 1.517 57.650 56.100 0.055 0.000 0.955 97 R CB -0.965 29.373 30.300 0.064 0.000 0.851 97 R HN 0.335 nan 8.270 nan 0.000 0.432 98 A N 0.658 123.499 122.820 0.035 0.000 1.940 98 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 98 A C 2.060 179.656 177.584 0.021 0.000 1.176 98 A CA 1.620 53.672 52.037 0.026 0.000 0.631 98 A CB -0.785 18.227 19.000 0.020 0.000 0.814 98 A HN 0.395 nan 8.150 nan 0.000 0.446 99 L N -0.234 121.002 121.223 0.021 0.000 1.989 99 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 99 L C 2.460 179.340 176.870 0.017 0.000 1.071 99 L CA 2.581 57.431 54.840 0.017 0.000 0.749 99 L CB -0.795 41.274 42.059 0.018 0.000 0.890 99 L HN 0.510 nan 8.230 nan 0.000 0.431 100 Q N -0.445 119.369 119.800 0.024 0.000 2.096 100 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 100 Q C 2.269 178.277 176.000 0.014 0.000 0.982 100 Q CA 2.309 58.126 55.803 0.023 0.000 0.850 100 Q CB -0.318 28.443 28.738 0.039 0.000 0.901 100 Q HN 0.612 nan 8.270 nan 0.000 0.422 101 I N 0.690 121.270 120.570 0.017 0.000 2.163 101 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 101 I C 2.521 178.636 176.117 -0.002 0.000 1.085 101 I CA 1.504 62.806 61.300 0.004 0.000 1.347 101 I CB -0.424 37.584 38.000 0.013 0.000 1.044 101 I HN 0.230 nan 8.210 nan 0.000 0.408 102 S N 0.282 115.984 115.700 0.003 0.000 2.447 102 S HA -0.058 4.411 4.470 -0.000 0.000 0.233 102 S C 1.775 176.374 174.600 -0.001 0.000 1.006 102 S CA 0.708 58.908 58.200 0.001 0.000 0.957 102 S CB -0.208 62.994 63.200 0.004 0.000 0.773 102 S HN 0.306 nan 8.310 nan 0.000 0.507 103 M N 1.678 121.278 119.600 0.000 0.000 2.633 103 M HA 0.233 4.713 4.480 -0.000 0.000 0.226 103 M C -0.032 176.264 176.300 -0.007 0.000 1.137 103 M CA 0.245 55.544 55.300 -0.001 0.000 1.020 103 M CB -1.184 31.418 32.600 0.004 0.000 1.675 103 M HN 0.314 nan 8.290 nan 0.000 0.500 104 N N 0.042 118.734 118.700 -0.012 0.000 2.815 104 N HA -0.112 4.628 4.740 -0.000 0.000 0.249 104 N C -0.215 175.276 175.510 -0.032 0.000 1.114 104 N CA 0.776 53.813 53.050 -0.022 0.000 0.717 104 N CB -1.262 37.214 38.487 -0.019 0.000 1.074 104 N HN 0.473 nan 8.380 nan 0.000 0.555 105 A N 0.502 123.304 122.820 -0.031 0.000 2.340 105 A HA 0.566 4.886 4.320 -0.000 0.000 0.268 105 A C -1.834 175.689 177.584 -0.103 0.000 1.100 105 A CA -0.847 51.162 52.037 -0.046 0.000 0.803 105 A CB 0.236 19.228 19.000 -0.013 0.000 1.043 105 A HN -0.019 nan 8.150 nan 0.000 0.488 106 P HA 0.214 nan 4.420 nan 0.000 0.264 106 P C -0.718 176.302 177.300 -0.466 0.000 1.193 106 P CA 0.042 62.964 63.100 -0.296 0.000 0.763 106 P CB 0.510 31.999 31.700 -0.351 0.000 0.810 107 V N 4.527 124.229 119.914 -0.353 0.000 2.439 107 V HA 0.173 4.293 4.120 -0.000 0.000 0.282 107 V C 0.874 176.769 176.094 -0.330 0.000 1.039 107 V CA 0.175 62.312 62.300 -0.271 0.000 0.913 107 V CB 0.693 32.460 31.823 -0.093 0.000 0.983 107 V HN 0.491 nan 8.190 nan 0.000 0.460 108 F N 2.839 122.792 119.950 0.005 0.000 2.220 108 F HA 0.131 4.658 4.527 -0.000 0.000 0.290 108 F C 1.078 176.880 175.800 0.005 0.000 1.080 108 F CA 0.439 58.442 58.000 0.005 0.000 1.318 108 F CB -0.071 38.933 39.000 0.006 0.000 1.063 108 F HN 0.213 nan 8.300 nan 0.000 0.498 109 V N 1.413 121.445 119.914 0.196 0.000 2.686 109 V HA -0.003 4.117 4.120 -0.000 0.000 0.295 109 V C -0.174 175.957 176.094 0.061 0.000 1.055 109 V CA -0.837 61.528 62.300 0.108 0.000 1.050 109 V CB 0.495 32.371 31.823 0.088 0.000 0.984 109 V HN 0.051 nan 8.190 nan 0.000 0.482 110 D N 3.547 123.973 120.400 0.045 0.000 2.412 110 D HA 0.145 4.785 4.640 -0.000 0.000 0.257 110 D C -0.217 176.096 176.300 0.022 0.000 1.217 110 D CA 0.047 54.063 54.000 0.026 0.000 0.897 110 D CB 0.808 41.621 40.800 0.022 0.000 1.132 110 D HN 0.235 nan 8.370 nan 0.000 0.493 111 L N 2.883 124.114 121.223 0.014 0.000 2.418 111 L HA 0.051 4.391 4.340 -0.000 0.000 0.274 111 L C 1.899 178.775 176.870 0.009 0.000 1.135 111 L CA 0.298 55.145 54.840 0.011 0.000 0.870 111 L CB 0.272 42.334 42.059 0.005 0.000 1.154 111 L HN 0.414 nan 8.230 nan 0.000 0.462 112 E N 2.297 122.503 120.200 0.011 0.000 2.338 112 E HA -0.058 4.292 4.350 -0.000 0.000 0.197 112 E C 1.112 177.715 176.600 0.006 0.000 1.007 112 E CA 0.773 57.178 56.400 0.009 0.000 0.849 112 E CB 0.170 29.875 29.700 0.009 0.000 0.774 112 E HN 0.981 nan 8.360 nan 0.000 0.506 113 G N 0.583 109.386 108.800 0.005 0.000 2.789 113 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.218 113 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.218 113 G C -0.442 174.460 174.900 0.003 0.000 0.980 113 G CA -0.559 44.543 45.100 0.003 0.000 0.848 113 G HN 0.054 nan 8.290 nan 0.000 0.591 114 E N 0.873 121.076 120.200 0.004 0.000 2.366 114 E HA 0.450 4.800 4.350 -0.000 0.000 0.266 114 E C 1.246 177.847 176.600 0.003 0.000 1.051 114 E CA 0.596 56.999 56.400 0.005 0.000 0.884 114 E CB 1.559 31.264 29.700 0.008 0.000 1.006 114 E HN 0.387 nan 8.360 nan 0.000 0.417 115 T N -2.685 111.870 114.554 0.002 0.000 2.964 115 T HA -0.004 4.345 4.350 -0.000 0.000 0.249 115 T C 0.490 175.191 174.700 0.002 0.000 1.000 115 T CA -0.316 61.784 62.100 0.001 0.000 0.992 115 T CB 0.292 69.160 68.868 -0.000 0.000 1.087 115 T HN 0.264 nan 8.240 nan 0.000 0.489 116 D N 3.928 124.330 120.400 0.003 0.000 2.401 116 D HA 0.123 4.763 4.640 -0.000 0.000 0.254 116 D C -1.209 175.095 176.300 0.007 0.000 1.192 116 D CA -1.629 52.373 54.000 0.004 0.000 0.885 116 D CB 1.926 42.728 40.800 0.004 0.000 1.147 116 D HN 0.088 nan 8.370 nan 0.000 0.478 117 P HA -0.155 nan 4.420 nan 0.000 0.218 117 P C 1.675 178.984 177.300 0.014 0.000 1.149 117 P CA 0.376 63.482 63.100 0.010 0.000 0.817 117 P CB 0.429 32.134 31.700 0.008 0.000 0.785 118 L N -0.320 120.910 121.223 0.012 0.000 2.141 118 L HA 0.024 4.364 4.340 -0.000 0.000 0.209 118 L C 2.783 179.661 176.870 0.013 0.000 1.094 118 L CA 1.561 56.408 54.840 0.012 0.000 0.763 118 L CB -0.803 41.261 42.059 0.008 0.000 0.908 118 L HN -0.248 nan 8.230 nan 0.000 0.437 119 R N -0.756 119.751 120.500 0.012 0.000 2.115 119 R HA -0.030 4.310 4.340 -0.000 0.000 0.226 119 R C 2.203 178.514 176.300 0.018 0.000 1.100 119 R CA 1.302 57.409 56.100 0.013 0.000 0.980 119 R CB -0.190 30.115 30.300 0.010 0.000 0.875 119 R HN 0.397 nan 8.270 nan 0.000 0.445 120 I N 0.194 120.776 120.570 0.021 0.000 2.252 120 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 120 I C 2.420 178.561 176.117 0.040 0.000 1.102 120 I CA 1.191 62.508 61.300 0.029 0.000 1.385 120 I CB -0.308 37.708 38.000 0.026 0.000 1.064 120 I HN 0.209 nan 8.210 nan 0.000 0.414 121 A N 0.557 123.399 122.820 0.037 0.000 1.972 121 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 121 A C 2.363 179.967 177.584 0.034 0.000 1.169 121 A CA 1.496 53.559 52.037 0.042 0.000 0.635 121 A CB -0.532 18.490 19.000 0.036 0.000 0.810 121 A HN 0.354 nan 8.150 nan 0.000 0.446 122 M N -1.363 118.252 119.600 0.026 0.000 2.319 122 M HA -0.078 4.402 4.480 -0.000 0.000 0.265 122 M C 2.179 178.493 176.300 0.023 0.000 1.068 122 M CA 1.550 56.862 55.300 0.021 0.000 1.118 122 M CB -0.170 32.439 32.600 0.015 0.000 1.395 122 M HN 0.416 nan 8.290 nan 0.000 0.435 123 K N 0.457 120.874 120.400 0.028 0.000 2.186 123 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 123 K C 1.631 178.253 176.600 0.038 0.000 1.052 123 K CA 0.828 57.133 56.287 0.030 0.000 0.965 123 K CB 0.252 32.770 32.500 0.030 0.000 0.746 123 K HN 0.285 nan 8.250 nan 0.000 0.457 124 E N 0.346 120.575 120.200 0.049 0.000 2.106 124 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 124 E C 1.833 178.451 176.600 0.031 0.000 0.984 124 E CA 0.772 57.207 56.400 0.058 0.000 0.806 124 E CB 0.083 29.836 29.700 0.089 0.000 0.750 124 E HN 0.170 nan 8.360 nan 0.000 0.458 125 L N 0.483 121.722 121.223 0.026 0.000 2.131 125 L HA 0.010 4.350 4.340 -0.000 0.000 0.206 125 L C 2.149 179.028 176.870 0.015 0.000 1.087 125 L CA 1.409 56.260 54.840 0.017 0.000 0.767 125 L CB -0.253 41.817 42.059 0.020 0.000 0.917 125 L HN -0.021 nan 8.230 nan 0.000 0.441 126 A N -0.993 121.837 122.820 0.018 0.000 1.969 126 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 126 A C 2.090 179.682 177.584 0.014 0.000 1.169 126 A CA 1.716 53.763 52.037 0.016 0.000 0.635 126 A CB -0.431 18.579 19.000 0.017 0.000 0.810 126 A HN 0.584 nan 8.150 nan 0.000 0.445 127 E N -0.874 119.335 120.200 0.014 0.000 2.474 127 E HA 0.075 4.425 4.350 -0.000 0.000 0.195 127 E C -0.464 176.134 176.600 -0.003 0.000 1.039 127 E CA -0.196 56.210 56.400 0.009 0.000 0.881 127 E CB 0.076 29.787 29.700 0.018 0.000 0.970 127 E HN 0.475 nan 8.360 nan 0.000 0.486 128 K N 0.737 121.133 120.400 -0.007 0.000 3.077 128 K HA -0.222 4.098 4.320 -0.000 0.000 0.264 128 K C 0.019 176.585 176.600 -0.056 0.000 1.008 128 K CA 0.521 56.794 56.287 -0.023 0.000 0.740 128 K CB -0.898 31.593 32.500 -0.016 0.000 1.273 128 K HN 0.069 nan 8.250 nan 0.000 0.477 129 K N 0.470 120.829 120.400 -0.069 0.000 2.493 129 K HA 0.224 4.543 4.320 -0.000 0.000 0.207 129 K C 0.214 176.634 176.600 -0.300 0.000 1.033 129 K CA -0.075 56.119 56.287 -0.154 0.000 1.161 129 K CB 0.307 32.763 32.500 -0.073 0.000 0.873 129 K HN 0.245 nan 8.250 nan 0.000 0.491 130 I N 3.278 123.737 120.570 -0.186 0.000 2.371 130 I HA 0.089 4.259 4.170 -0.000 0.000 0.290 130 I C -1.681 174.306 176.117 -0.217 0.000 1.028 130 I CA -1.902 59.291 61.300 -0.177 0.000 1.345 130 I CB 0.951 38.923 38.000 -0.046 0.000 1.407 130 I HN -0.108 nan 8.210 nan 0.000 0.501 131 P HA 0.277 nan 4.420 nan 0.000 0.228 131 P C -0.601 176.660 177.300 -0.064 0.000 1.764 131 P CA 0.153 63.142 63.100 -0.185 0.000 0.929 131 P CB -0.024 31.548 31.700 -0.214 0.000 1.675 132 L N -0.263 120.937 121.223 -0.039 0.000 2.334 132 L HA 0.589 4.929 4.340 -0.000 0.000 0.273 132 L C -0.128 176.748 176.870 0.011 0.000 1.013 132 L CA -1.226 53.613 54.840 -0.001 0.000 0.816 132 L CB 2.532 44.600 42.059 0.015 0.000 1.278 132 L HN -0.280 nan 8.230 nan 0.000 0.431 133 V N 3.340 123.266 119.914 0.021 0.000 2.483 133 V HA 0.414 4.534 4.120 -0.000 0.000 0.297 133 V C -0.010 176.113 176.094 0.048 0.000 1.027 133 V CA -0.434 61.889 62.300 0.039 0.000 0.855 133 V CB 2.099 33.935 31.823 0.022 0.000 0.995 133 V HN 0.496 nan 8.190 nan 0.000 0.424 134 I N 4.395 125.017 120.570 0.087 0.000 2.395 134 I HA 0.429 4.599 4.170 -0.000 0.000 0.289 134 I C 0.603 176.769 176.117 0.081 0.000 1.023 134 I CA -0.195 61.154 61.300 0.081 0.000 1.350 134 I CB 0.809 38.862 38.000 0.088 0.000 1.409 134 I HN 0.534 nan 8.210 nan 0.000 0.507 135 R N 6.721 127.222 120.500 0.002 0.000 2.346 135 R HA 0.327 4.666 4.340 -0.000 0.000 0.309 135 R C -0.542 175.670 176.300 -0.145 0.000 1.119 135 R CA -0.627 55.398 56.100 -0.123 0.000 1.112 135 R CB 0.303 30.395 30.300 -0.348 0.000 1.132 135 R HN 0.562 nan 8.270 nan 0.000 0.538 136 R N 2.827 123.324 120.500 -0.004 0.000 2.442 136 R HA 0.080 4.420 4.340 -0.000 0.000 0.291 136 R C -0.844 175.440 176.300 -0.027 0.000 1.069 136 R CA 0.151 56.269 56.100 0.030 0.000 1.022 136 R CB 0.622 30.956 30.300 0.057 0.000 0.976 136 R HN 0.428 nan 8.270 nan 0.000 0.443 137 Y N 2.588 122.950 120.300 0.103 0.000 2.330 137 Y HA 0.291 4.841 4.550 -0.000 0.000 0.336 137 Y C 0.302 176.252 175.900 0.085 0.000 1.036 137 Y CA -0.570 57.600 58.100 0.117 0.000 1.125 137 Y CB 1.172 39.676 38.460 0.074 0.000 1.194 137 Y HN 0.292 nan 8.280 nan 0.000 0.469 138 L N 5.680 127.048 121.223 0.242 0.000 2.360 138 L HA 0.366 4.706 4.340 -0.000 0.000 0.271 138 L C -1.284 175.673 176.870 0.145 0.000 1.057 138 L CA -1.909 53.020 54.840 0.150 0.000 0.803 138 L CB 1.450 43.569 42.059 0.100 0.000 1.207 138 L HN 0.491 nan 8.230 nan 0.000 0.445 139 P HA -0.197 nan 4.420 nan 0.000 0.218 139 P C 0.591 177.929 177.300 0.064 0.000 1.146 139 P CA 1.238 64.377 63.100 0.065 0.000 0.813 139 P CB 0.024 31.747 31.700 0.040 0.000 0.778 140 D N -1.023 119.418 120.400 0.068 0.000 2.277 140 D HA -0.034 4.606 4.640 -0.000 0.000 0.208 140 D C 1.630 177.977 176.300 0.078 0.000 0.962 140 D CA 1.527 55.562 54.000 0.057 0.000 0.865 140 D CB -0.640 40.184 40.800 0.041 0.000 0.939 140 D HN 0.312 nan 8.370 nan 0.000 0.510 141 G N 0.009 108.886 108.800 0.128 0.000 2.380 141 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.197 141 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.197 141 G C 0.392 175.442 174.900 0.250 0.000 1.001 141 G CA 0.276 45.486 45.100 0.183 0.000 0.668 141 G HN 0.739 nan 8.290 nan 0.000 0.483 142 S N 0.480 116.263 115.700 0.139 0.000 2.614 142 S HA 0.794 5.264 4.470 -0.000 0.000 0.265 142 S C -0.091 174.561 174.600 0.087 0.000 1.303 142 S CA 0.283 58.498 58.200 0.025 0.000 1.000 142 S CB 1.173 64.327 63.200 -0.077 0.000 0.935 142 S HN 1.615 nan 8.310 nan 0.000 0.551 143 F N -1.975 117.939 119.950 -0.060 0.000 2.629 143 F HA 0.793 5.320 4.527 -0.000 0.000 0.316 143 F C -0.730 175.020 175.800 -0.083 0.000 1.081 143 F CA -1.200 56.698 58.000 -0.171 0.000 0.954 143 F CB 1.146 39.868 39.000 -0.463 0.000 1.337 143 F HN 0.563 nan 8.300 nan 0.000 0.474 144 E N 0.608 120.943 120.200 0.225 0.000 2.212 144 E HA 0.320 4.669 4.350 -0.000 0.000 0.268 144 E C -1.676 175.117 176.600 0.322 0.000 0.902 144 E CA -1.024 55.515 56.400 0.233 0.000 0.779 144 E CB 1.990 31.905 29.700 0.359 0.000 1.172 144 E HN 0.490 nan 8.360 nan 0.000 0.409 145 D N 2.062 122.558 120.400 0.160 0.000 2.280 145 D HA 0.285 4.925 4.640 -0.000 0.000 0.236 145 D C -1.255 175.013 176.300 -0.053 0.000 1.082 145 D CA -0.149 53.918 54.000 0.111 0.000 0.834 145 D CB 0.500 41.343 40.800 0.072 0.000 1.100 145 D HN 0.203 nan 8.370 nan 0.000 0.486 146 W N 1.544 122.845 121.300 0.002 0.000 2.683 146 W HA 0.307 4.966 4.660 -0.000 0.000 0.329 146 W C 0.123 176.633 176.519 -0.014 0.000 1.037 146 W CA -0.845 56.495 57.345 -0.008 0.000 1.232 146 W CB 1.297 30.754 29.460 -0.005 0.000 1.390 146 W HN 0.179 nan 8.180 nan 0.000 0.465 147 S N 0.602 116.393 115.700 0.152 0.000 2.586 147 S HA 0.280 4.750 4.470 -0.000 0.000 0.274 147 S C 0.842 175.507 174.600 0.108 0.000 1.281 147 S CA -0.462 57.791 58.200 0.088 0.000 1.035 147 S CB 1.380 64.591 63.200 0.018 0.000 0.962 147 S HN 0.749 nan 8.310 nan 0.000 0.512 148 V N -0.437 119.516 119.914 0.063 0.000 2.867 148 V HA -0.126 3.994 4.120 -0.000 0.000 0.260 148 V C 2.125 178.237 176.094 0.030 0.000 1.099 148 V CA 1.931 64.259 62.300 0.047 0.000 1.122 148 V CB -1.370 30.466 31.823 0.022 0.000 0.708 148 V HN 1.024 nan 8.190 nan 0.000 0.490 149 E N 0.766 120.974 120.200 0.014 0.000 2.072 149 E HA -0.237 4.113 4.350 -0.000 0.000 0.191 149 E C 2.253 178.863 176.600 0.017 0.000 0.985 149 E CA 1.694 58.093 56.400 -0.002 0.000 0.801 149 E CB -0.097 29.588 29.700 -0.024 0.000 0.750 149 E HN 0.805 nan 8.360 nan 0.000 0.452 150 E N 0.128 120.355 120.200 0.046 0.000 2.072 150 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 150 E C 0.364 177.036 176.600 0.120 0.000 0.982 150 E CA 0.125 56.568 56.400 0.072 0.000 0.803 150 E CB 0.064 29.809 29.700 0.075 0.000 0.755 150 E HN 0.215 nan 8.360 nan 0.000 0.453 151 L N 1.942 123.253 121.223 0.148 0.000 2.453 151 L HA 0.070 4.409 4.340 -0.000 0.000 0.272 151 L C 0.131 177.002 176.870 0.001 0.000 1.182 151 L CA 0.026 54.921 54.840 0.091 0.000 0.858 151 L CB 0.369 42.471 42.059 0.071 0.000 1.120 151 L HN 0.031 nan 8.230 nan 0.000 0.474 152 I N 3.137 123.653 120.570 -0.089 0.000 2.365 152 I HA 0.180 4.349 4.170 -0.000 0.000 0.291 152 I C -0.290 175.840 176.117 0.022 0.000 1.004 152 I CA -0.548 60.689 61.300 -0.105 0.000 1.311 152 I CB 1.363 39.149 38.000 -0.357 0.000 1.401 152 I HN 0.186 nan 8.210 nan 0.000 0.491 153 V N 5.931 125.879 119.914 0.057 0.000 2.304 153 V HA 0.139 4.259 4.120 -0.000 0.000 0.269 153 V C 0.152 176.313 176.094 0.111 0.000 1.036 153 V CA -0.226 62.124 62.300 0.083 0.000 0.840 153 V CB 0.890 32.740 31.823 0.047 0.000 1.036 153 V HN 0.746 nan 8.190 nan 0.000 0.466 154 D N 3.311 123.806 120.400 0.157 0.000 2.626 154 D HA 0.372 5.012 4.640 -0.000 0.000 0.260 154 D C 0.891 177.217 176.300 0.044 0.000 1.281 154 D CA 0.087 54.154 54.000 0.110 0.000 1.098 154 D CB 0.042 40.898 40.800 0.094 0.000 0.923 154 D HN 0.295 nan 8.370 nan 0.000 0.233 155 L N 0.000 121.229 121.223 0.010 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 155 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502