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 2ja8_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 0.000 176.855 176.870 -0.026 0.000 1.165 69 L CA 0.000 54.831 54.840 -0.014 0.000 0.813 69 L CB 0.000 42.076 42.059 0.028 0.000 0.961 70 K N 0.155 120.541 120.400 -0.023 0.000 2.520 70 K HA -0.136 4.184 4.320 -0.000 0.000 0.197 70 K C 1.133 177.681 176.600 -0.087 0.000 1.043 70 K CA 0.970 57.232 56.287 -0.040 0.000 0.944 70 K CB 0.126 32.616 32.500 -0.017 0.000 0.770 70 K HN 0.548 nan 8.250 nan 0.000 0.480 71 E N 1.049 121.204 120.200 -0.075 0.000 2.267 71 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 71 E C 1.012 177.528 176.600 -0.140 0.000 0.998 71 E CA 0.957 57.306 56.400 -0.085 0.000 0.830 71 E CB 0.053 29.718 29.700 -0.058 0.000 0.751 71 E HN 0.323 nan 8.360 nan 0.000 0.491 72 K N 0.071 120.352 120.400 -0.197 0.000 2.404 72 K HA 0.206 4.526 4.320 -0.000 0.000 0.194 72 K C 0.116 176.309 176.600 -0.678 0.000 1.023 72 K CA -0.169 55.919 56.287 -0.330 0.000 1.094 72 K CB 0.939 33.281 32.500 -0.264 0.000 0.841 72 K HN -0.069 nan 8.250 nan 0.000 0.523 73 A N 1.715 124.226 122.820 -0.516 0.000 2.288 73 A HA 0.493 4.813 4.320 -0.000 0.000 0.320 73 A C -0.304 177.139 177.584 -0.235 0.000 1.217 73 A CA -0.659 51.058 52.037 -0.534 0.000 0.840 73 A CB 0.363 19.280 19.000 -0.139 0.000 1.179 73 A HN 0.141 nan 8.150 nan 0.000 0.504 74 I N 4.318 124.793 120.570 -0.158 0.000 2.385 74 I HA 0.297 4.467 4.170 -0.000 0.000 0.294 74 I C -1.647 174.450 176.117 -0.033 0.000 0.988 74 I CA -1.966 59.291 61.300 -0.072 0.000 1.265 74 I CB 1.683 39.659 38.000 -0.039 0.000 1.388 74 I HN 0.540 nan 8.210 nan 0.000 0.480 75 P HA 0.011 nan 4.420 nan 0.000 0.268 75 P C 0.018 177.265 177.300 -0.088 0.000 1.208 75 P CA -0.298 62.770 63.100 -0.054 0.000 0.777 75 P CB 0.971 32.641 31.700 -0.050 0.000 0.875 76 K N 0.519 120.852 120.400 -0.112 0.000 2.281 76 K HA -0.108 4.212 4.320 -0.000 0.000 0.203 76 K C 0.966 177.457 176.600 -0.181 0.000 1.046 76 K CA 1.192 57.368 56.287 -0.185 0.000 0.938 76 K CB -0.123 32.278 32.500 -0.166 0.000 0.737 76 K HN 0.496 nan 8.250 nan 0.000 0.458 77 D N -1.111 119.220 120.400 -0.115 0.000 2.437 77 D HA 0.080 4.720 4.640 -0.000 0.000 0.259 77 D C 0.065 176.324 176.300 -0.068 0.000 1.118 77 D CA 0.038 53.985 54.000 -0.088 0.000 1.017 77 D CB 1.129 41.891 40.800 -0.062 0.000 1.120 77 D HN 0.106 nan 8.370 nan 0.000 0.541 78 Q N -1.157 118.617 119.800 -0.043 0.000 2.217 78 Q HA -0.277 4.063 4.340 -0.000 0.000 0.170 78 Q C -0.013 175.982 176.000 -0.009 0.000 0.597 78 Q CA 1.150 56.940 55.803 -0.022 0.000 1.426 78 Q CB -0.812 27.912 28.738 -0.024 0.000 1.504 78 Q HN 0.398 nan 8.270 nan 0.000 0.860 79 R N -0.329 120.149 120.500 -0.037 0.000 2.619 79 R HA 0.066 4.406 4.340 -0.000 0.000 0.268 79 R C 0.877 177.235 176.300 0.095 0.000 0.990 79 R CA 1.278 57.370 56.100 -0.013 0.000 1.092 79 R CB 0.284 30.475 30.300 -0.181 0.000 0.935 79 R HN 0.352 nan 8.270 nan 0.000 0.415 80 A N 1.763 124.698 122.820 0.192 0.000 2.263 80 A HA 0.116 4.436 4.320 -0.000 0.000 0.200 80 A C 0.466 178.190 177.584 0.233 0.000 1.428 80 A CA 0.274 52.422 52.037 0.186 0.000 1.050 80 A CB -0.201 18.867 19.000 0.113 0.000 1.226 80 A HN 0.796 nan 8.150 nan 0.000 0.501 81 T N -0.743 114.005 114.554 0.323 0.000 2.589 81 T HA 0.252 4.602 4.350 -0.000 0.000 0.342 81 T C 0.505 175.242 174.700 0.062 0.000 1.044 81 T CA 0.552 62.754 62.100 0.170 0.000 1.020 81 T CB -0.395 68.534 68.868 0.103 0.000 1.070 81 T HN 0.140 nan 8.240 nan 0.000 0.524 82 T N 3.057 117.532 114.554 -0.132 0.000 2.834 82 T HA 0.245 4.595 4.350 -0.000 0.000 0.298 82 T C -1.495 173.001 174.700 -0.341 0.000 0.966 82 T CA -0.817 61.211 62.100 -0.121 0.000 1.141 82 T CB 0.817 69.630 68.868 -0.091 0.000 0.905 82 T HN 0.475 nan 8.240 nan 0.000 0.535 83 P HA 0.007 nan 4.420 nan 0.000 0.226 83 P C -0.401 176.775 177.300 -0.207 0.000 1.153 83 P CA 0.825 63.886 63.100 -0.066 0.000 0.777 83 P CB 0.105 31.840 31.700 0.059 0.000 0.794 84 Y N -1.309 118.893 120.300 -0.162 0.000 2.387 84 Y HA 0.387 4.937 4.550 -0.000 0.000 0.330 84 Y C 0.971 176.771 175.900 -0.167 0.000 1.133 84 Y CA -1.468 56.564 58.100 -0.113 0.000 1.152 84 Y CB 0.406 38.830 38.460 -0.061 0.000 1.215 84 Y HN -0.243 nan 8.280 nan 0.000 0.466 85 M N 3.543 123.169 119.600 0.044 0.000 2.227 85 M HA 0.130 4.610 4.480 -0.000 0.000 0.349 85 M C 0.226 176.538 176.300 0.021 0.000 1.443 85 M CA -0.249 55.045 55.300 -0.010 0.000 1.110 85 M CB 0.301 32.908 32.600 0.012 0.000 1.773 85 M HN 0.910 nan 8.290 nan 0.000 0.463 86 T N 2.397 116.956 114.554 0.008 0.000 2.932 86 T HA 0.140 4.490 4.350 -0.000 0.000 0.312 86 T C 1.065 175.821 174.700 0.094 0.000 1.071 86 T CA -0.120 62.022 62.100 0.070 0.000 1.128 86 T CB 0.693 69.624 68.868 0.106 0.000 0.984 86 T HN 0.889 nan 8.240 nan 0.000 0.549 87 K N 1.324 121.777 120.400 0.088 0.000 2.152 87 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 87 K C 1.363 177.888 176.600 -0.125 0.000 1.048 87 K CA 1.630 57.880 56.287 -0.061 0.000 0.933 87 K CB -0.617 31.771 32.500 -0.187 0.000 0.721 87 K HN 0.727 nan 8.250 nan 0.000 0.447 88 Y N 2.047 122.340 120.300 -0.011 0.000 2.337 88 Y HA -0.006 4.544 4.550 -0.000 0.000 0.293 88 Y C 2.151 178.049 175.900 -0.004 0.000 1.123 88 Y CA 0.783 58.879 58.100 -0.007 0.000 1.201 88 Y CB -0.248 38.208 38.460 -0.006 0.000 1.011 88 Y HN 0.148 nan 8.280 nan 0.000 0.545 89 E N 0.615 120.914 120.200 0.165 0.000 2.005 89 E HA -0.278 4.072 4.350 -0.000 0.000 0.198 89 E C 2.265 178.898 176.600 0.054 0.000 1.010 89 E CA 1.612 58.064 56.400 0.087 0.000 0.825 89 E CB -0.338 29.392 29.700 0.050 0.000 0.769 89 E HN 0.462 nan 8.360 nan 0.000 0.456 90 R N 1.444 121.965 120.500 0.035 0.000 2.119 90 R HA -0.189 4.151 4.340 -0.000 0.000 0.246 90 R C 2.249 178.554 176.300 0.009 0.000 1.146 90 R CA 1.776 57.888 56.100 0.019 0.000 0.962 90 R CB -0.595 29.710 30.300 0.009 0.000 0.863 90 R HN 0.152 nan 8.270 nan 0.000 0.442 91 A N 1.280 124.096 122.820 -0.007 0.000 1.873 91 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 91 A C 2.386 179.974 177.584 0.007 0.000 1.193 91 A CA 1.870 53.893 52.037 -0.023 0.000 0.629 91 A CB -0.744 18.217 19.000 -0.065 0.000 0.826 91 A HN 0.536 nan 8.150 nan 0.000 0.447 92 R N -0.378 120.141 120.500 0.032 0.000 2.090 92 R HA -0.011 4.329 4.340 -0.000 0.000 0.228 92 R C 2.016 178.336 176.300 0.032 0.000 1.110 92 R CA 1.379 57.502 56.100 0.038 0.000 0.973 92 R CB -0.376 29.957 30.300 0.056 0.000 0.869 92 R HN 0.579 nan 8.270 nan 0.000 0.440 93 I N 0.950 121.541 120.570 0.035 0.000 2.127 93 I HA -0.342 3.828 4.170 -0.000 0.000 0.241 93 I C 2.304 178.438 176.117 0.029 0.000 1.075 93 I CA 1.378 62.700 61.300 0.035 0.000 1.334 93 I CB -0.440 37.583 38.000 0.039 0.000 1.040 93 I HN 0.254 nan 8.210 nan 0.000 0.405 94 L N 0.668 121.903 121.223 0.021 0.000 2.012 94 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 94 L C 2.708 179.585 176.870 0.011 0.000 1.073 94 L CA 1.862 56.710 54.840 0.014 0.000 0.748 94 L CB -1.125 40.938 42.059 0.006 0.000 0.891 94 L HN 0.339 nan 8.230 nan 0.000 0.431 95 G N -1.243 107.563 108.800 0.010 0.000 2.511 95 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.216 95 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.216 95 G C 1.488 176.395 174.900 0.011 0.000 1.218 95 G CA 1.283 46.388 45.100 0.008 0.000 0.788 95 G HN 0.268 nan 8.290 nan 0.000 0.560 96 T N 0.587 115.152 114.554 0.017 0.000 2.592 96 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 96 T C 2.456 177.166 174.700 0.018 0.000 1.060 96 T CA 2.017 64.129 62.100 0.020 0.000 1.167 96 T CB -0.206 68.678 68.868 0.027 0.000 0.863 96 T HN 0.244 nan 8.240 nan 0.000 0.431 97 R N 1.388 121.902 120.500 0.022 0.000 2.091 97 R HA 0.050 4.389 4.340 -0.000 0.000 0.238 97 R C 2.391 178.692 176.300 0.002 0.000 1.136 97 R CA 1.835 57.947 56.100 0.020 0.000 0.959 97 R CB -1.141 29.177 30.300 0.031 0.000 0.856 97 R HN 0.394 nan 8.270 nan 0.000 0.437 98 A N 1.034 123.854 122.820 0.001 0.000 1.859 98 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 98 A C 2.015 179.593 177.584 -0.010 0.000 1.198 98 A CA 1.730 53.762 52.037 -0.007 0.000 0.629 98 A CB -1.101 17.896 19.000 -0.004 0.000 0.830 98 A HN 0.372 nan 8.150 nan 0.000 0.446 99 L N 0.262 121.483 121.223 -0.004 0.000 1.991 99 L HA -0.298 4.042 4.340 -0.000 0.000 0.221 99 L C 2.456 179.321 176.870 -0.008 0.000 1.079 99 L CA 2.745 57.582 54.840 -0.004 0.000 0.778 99 L CB -1.575 40.485 42.059 0.002 0.000 0.893 99 L HN 0.617 nan 8.230 nan 0.000 0.437 100 Q N -0.634 119.162 119.800 -0.006 0.000 2.077 100 Q HA -0.229 4.111 4.340 -0.000 0.000 0.206 100 Q C 2.297 178.279 176.000 -0.030 0.000 0.989 100 Q CA 2.140 57.937 55.803 -0.011 0.000 0.853 100 Q CB -0.288 28.449 28.738 -0.001 0.000 0.907 100 Q HN 0.616 nan 8.270 nan 0.000 0.418 101 I N 1.151 121.697 120.570 -0.040 0.000 2.163 101 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 101 I C 2.603 178.692 176.117 -0.046 0.000 1.085 101 I CA 1.465 62.728 61.300 -0.060 0.000 1.347 101 I CB -0.602 37.361 38.000 -0.061 0.000 1.044 101 I HN 0.253 nan 8.210 nan 0.000 0.408 102 S N 0.705 116.387 115.700 -0.031 0.000 2.469 102 S HA -0.088 4.382 4.470 -0.000 0.000 0.238 102 S C 1.751 176.338 174.600 -0.022 0.000 0.998 102 S CA 0.776 58.962 58.200 -0.024 0.000 0.957 102 S CB -0.222 62.968 63.200 -0.017 0.000 0.764 102 S HN 0.365 nan 8.310 nan 0.000 0.514 103 M N 1.220 120.807 119.600 -0.022 0.000 2.495 103 M HA 0.245 4.725 4.480 -0.000 0.000 0.237 103 M C -0.008 176.279 176.300 -0.022 0.000 1.131 103 M CA 0.209 55.499 55.300 -0.018 0.000 1.032 103 M CB -0.952 31.640 32.600 -0.013 0.000 1.513 103 M HN 0.303 nan 8.290 nan 0.000 0.488 104 N N 0.355 119.036 118.700 -0.032 0.000 2.920 104 N HA -0.094 4.646 4.740 -0.000 0.000 0.247 104 N C -0.231 175.251 175.510 -0.047 0.000 1.123 104 N CA 0.704 53.732 53.050 -0.037 0.000 0.711 104 N CB -1.188 37.284 38.487 -0.026 0.000 1.065 104 N HN 0.471 nan 8.380 nan 0.000 0.554 105 A N 0.403 123.186 122.820 -0.062 0.000 2.272 105 A HA 0.692 5.012 4.320 -0.000 0.000 0.275 105 A C -1.950 175.549 177.584 -0.143 0.000 1.096 105 A CA -0.766 51.224 52.037 -0.077 0.000 0.822 105 A CB 0.151 19.108 19.000 -0.071 0.000 1.088 105 A HN 0.011 nan 8.150 nan 0.000 0.495 106 P HA 0.415 nan 4.420 nan 0.000 0.279 106 P C -1.139 175.749 177.300 -0.687 0.000 1.239 106 P CA -0.221 62.679 63.100 -0.332 0.000 0.789 106 P CB 1.009 32.575 31.700 -0.224 0.000 0.933 107 V N 3.707 123.295 119.914 -0.544 0.000 2.398 107 V HA 0.273 4.393 4.120 -0.000 0.000 0.286 107 V C 0.362 176.157 176.094 -0.499 0.000 1.026 107 V CA -0.207 61.772 62.300 -0.535 0.000 0.868 107 V CB 0.754 32.436 31.823 -0.234 0.000 0.982 107 V HN 0.473 nan 8.190 nan 0.000 0.443 108 F N 3.190 123.142 119.950 0.003 0.000 2.663 108 F HA 0.409 4.936 4.527 -0.000 0.000 0.299 108 F C 0.304 176.106 175.800 0.003 0.000 1.143 108 F CA -0.204 57.797 58.000 0.003 0.000 1.387 108 F CB 0.407 39.409 39.000 0.003 0.000 1.019 108 F HN 0.256 nan 8.300 nan 0.000 0.523 109 V N -1.103 118.863 119.914 0.087 0.000 3.049 109 V HA 0.178 4.298 4.120 -0.000 0.000 0.309 109 V C -0.620 175.490 176.094 0.027 0.000 1.148 109 V CA -1.404 60.933 62.300 0.063 0.000 0.990 109 V CB 2.373 34.224 31.823 0.048 0.000 1.039 109 V HN -0.089 nan 8.190 nan 0.000 0.430 110 D N 2.785 123.200 120.400 0.026 0.000 2.383 110 D HA 0.290 4.930 4.640 -0.000 0.000 0.252 110 D C -0.501 175.801 176.300 0.004 0.000 1.166 110 D CA -0.134 53.874 54.000 0.013 0.000 0.879 110 D CB 1.596 42.405 40.800 0.014 0.000 1.164 110 D HN 0.191 nan 8.370 nan 0.000 0.462 111 L N 2.448 123.668 121.223 -0.005 0.000 2.456 111 L HA 0.054 4.394 4.340 -0.000 0.000 0.277 111 L C 1.532 178.400 176.870 -0.004 0.000 1.124 111 L CA 0.296 55.131 54.840 -0.008 0.000 0.880 111 L CB -0.121 41.928 42.059 -0.015 0.000 1.192 111 L HN 0.365 nan 8.230 nan 0.000 0.463 112 E N 2.674 122.873 120.200 -0.001 0.000 2.352 112 E HA 0.110 4.460 4.350 -0.000 0.000 0.197 112 E C 1.230 177.829 176.600 -0.002 0.000 1.224 112 E CA 0.614 57.015 56.400 0.000 0.000 1.118 112 E CB -0.317 29.384 29.700 0.002 0.000 1.198 112 E HN 0.955 nan 8.360 nan 0.000 0.454 113 G N 0.301 109.098 108.800 -0.004 0.000 2.195 113 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.224 113 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.224 113 G C 0.109 175.005 174.900 -0.007 0.000 0.990 113 G CA -0.242 44.855 45.100 -0.005 0.000 0.639 113 G HN 0.299 nan 8.290 nan 0.000 0.514 114 E N 0.606 120.801 120.200 -0.007 0.000 2.458 114 E HA 0.351 4.701 4.350 -0.000 0.000 0.264 114 E C 1.375 177.967 176.600 -0.012 0.000 1.097 114 E CA 1.365 57.759 56.400 -0.009 0.000 0.973 114 E CB 0.673 30.368 29.700 -0.009 0.000 0.963 114 E HN 0.786 nan 8.360 nan 0.000 0.451 115 T N -3.072 111.474 114.554 -0.013 0.000 3.328 115 T HA 0.019 4.369 4.350 -0.000 0.000 0.297 115 T C -0.194 174.496 174.700 -0.015 0.000 0.882 115 T CA -0.527 61.564 62.100 -0.015 0.000 0.906 115 T CB 0.261 69.122 68.868 -0.012 0.000 1.210 115 T HN 0.304 nan 8.240 nan 0.000 0.631 116 D N 2.709 123.101 120.400 -0.014 0.000 2.233 116 D HA 0.285 4.925 4.640 -0.000 0.000 0.240 116 D C -1.508 174.783 176.300 -0.016 0.000 1.074 116 D CA -2.186 51.806 54.000 -0.013 0.000 0.838 116 D CB 2.898 43.691 40.800 -0.011 0.000 1.124 116 D HN -0.069 nan 8.370 nan 0.000 0.475 117 P HA -0.212 nan 4.420 nan 0.000 0.213 117 P C 1.722 179.013 177.300 -0.015 0.000 1.170 117 P CA 0.713 63.800 63.100 -0.020 0.000 0.902 117 P CB 0.252 31.941 31.700 -0.020 0.000 0.789 118 L N -0.606 120.611 121.223 -0.011 0.000 2.353 118 L HA -0.037 4.303 4.340 -0.000 0.000 0.220 118 L C 2.629 179.495 176.870 -0.007 0.000 1.133 118 L CA 1.624 56.459 54.840 -0.008 0.000 0.798 118 L CB -1.101 40.954 42.059 -0.007 0.000 0.922 118 L HN -0.219 nan 8.230 nan 0.000 0.445 119 R N -0.599 119.896 120.500 -0.008 0.000 2.080 119 R HA 0.113 4.453 4.340 -0.000 0.000 0.222 119 R C 2.183 178.479 176.300 -0.006 0.000 1.107 119 R CA 1.224 57.320 56.100 -0.007 0.000 0.980 119 R CB -0.231 30.064 30.300 -0.008 0.000 0.879 119 R HN 0.447 nan 8.270 nan 0.000 0.439 120 I N 0.458 121.021 120.570 -0.011 0.000 2.252 120 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 120 I C 2.309 178.422 176.117 -0.007 0.000 1.102 120 I CA 1.141 62.432 61.300 -0.014 0.000 1.385 120 I CB -0.411 37.571 38.000 -0.029 0.000 1.064 120 I HN 0.288 nan 8.210 nan 0.000 0.414 121 A N 1.204 124.020 122.820 -0.006 0.000 1.841 121 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 121 A C 2.378 179.970 177.584 0.012 0.000 1.199 121 A CA 1.807 53.847 52.037 0.005 0.000 0.621 121 A CB -0.773 18.229 19.000 0.004 0.000 0.835 121 A HN 0.302 nan 8.150 nan 0.000 0.445 122 M N -0.697 118.907 119.600 0.007 0.000 2.146 122 M HA -0.285 4.195 4.480 -0.000 0.000 0.256 122 M C 2.240 178.548 176.300 0.014 0.000 1.075 122 M CA 2.450 57.755 55.300 0.009 0.000 1.082 122 M CB -0.620 31.983 32.600 0.004 0.000 1.355 122 M HN 0.629 nan 8.290 nan 0.000 0.402 123 K N 0.725 121.133 120.400 0.012 0.000 1.973 123 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 123 K C 1.681 178.299 176.600 0.029 0.000 1.045 123 K CA 1.576 57.873 56.287 0.017 0.000 0.937 123 K CB -0.136 32.371 32.500 0.012 0.000 0.721 123 K HN 0.284 nan 8.250 nan 0.000 0.438 124 E N 0.525 120.746 120.200 0.035 0.000 2.086 124 E HA -0.266 4.084 4.350 -0.000 0.000 0.205 124 E C 1.999 178.634 176.600 0.059 0.000 1.027 124 E CA 1.696 58.134 56.400 0.062 0.000 0.830 124 E CB -0.336 29.409 29.700 0.075 0.000 0.751 124 E HN 0.286 nan 8.360 nan 0.000 0.456 125 L N 0.269 121.520 121.223 0.046 0.000 2.349 125 L HA -0.128 4.212 4.340 -0.000 0.000 0.220 125 L C 1.925 178.815 176.870 0.034 0.000 1.130 125 L CA 1.682 56.547 54.840 0.040 0.000 0.791 125 L CB -0.148 41.931 42.059 0.032 0.000 0.918 125 L HN 0.056 nan 8.230 nan 0.000 0.444 126 A N -1.479 121.359 122.820 0.030 0.000 2.044 126 A HA 0.055 4.375 4.320 -0.000 0.000 0.213 126 A C 1.922 179.522 177.584 0.026 0.000 1.169 126 A CA 0.526 52.578 52.037 0.026 0.000 0.724 126 A CB -0.212 18.801 19.000 0.021 0.000 0.840 126 A HN 0.516 nan 8.150 nan 0.000 0.463 127 E N -0.130 120.089 120.200 0.032 0.000 2.437 127 E HA 0.114 4.464 4.350 -0.000 0.000 0.189 127 E C -0.371 176.249 176.600 0.032 0.000 1.054 127 E CA -0.302 56.116 56.400 0.031 0.000 0.874 127 E CB -0.047 29.675 29.700 0.037 0.000 1.011 127 E HN 0.416 nan 8.360 nan 0.000 0.474 128 K N 0.918 121.339 120.400 0.034 0.000 2.948 128 K HA -0.228 4.092 4.320 -0.000 0.000 0.253 128 K C -0.379 176.243 176.600 0.035 0.000 0.970 128 K CA 0.654 56.961 56.287 0.033 0.000 0.716 128 K CB -0.722 31.792 32.500 0.023 0.000 1.249 128 K HN 0.081 nan 8.250 nan 0.000 0.483 129 K N 0.985 121.419 120.400 0.057 0.000 2.997 129 K HA 0.231 4.551 4.320 -0.000 0.000 0.249 129 K C -0.218 176.461 176.600 0.131 0.000 1.284 129 K CA 0.106 56.435 56.287 0.070 0.000 1.245 129 K CB 0.161 32.726 32.500 0.109 0.000 1.670 129 K HN 0.214 nan 8.250 nan 0.000 0.385 130 I N 2.560 123.184 120.570 0.091 0.000 2.411 130 I HA 0.172 4.342 4.170 -0.000 0.000 0.284 130 I C -1.655 174.504 176.117 0.069 0.000 1.012 130 I CA -2.194 59.184 61.300 0.130 0.000 1.119 130 I CB 1.974 40.035 38.000 0.102 0.000 1.261 130 I HN 0.012 nan 8.210 nan 0.000 0.448 131 P HA 0.049 nan 4.420 nan 0.000 0.279 131 P C -0.162 177.156 177.300 0.031 0.000 1.451 131 P CA 0.553 63.650 63.100 -0.004 0.000 0.783 131 P CB 0.060 31.735 31.700 -0.042 0.000 1.490 132 L N -0.333 120.919 121.223 0.048 0.000 2.352 132 L HA 0.480 4.820 4.340 -0.000 0.000 0.269 132 L C 0.226 177.119 176.870 0.038 0.000 1.034 132 L CA -1.142 53.725 54.840 0.045 0.000 0.806 132 L CB 2.109 44.201 42.059 0.055 0.000 1.244 132 L HN -0.306 nan 8.230 nan 0.000 0.447 133 V N 3.102 123.035 119.914 0.033 0.000 2.443 133 V HA 0.359 4.479 4.120 -0.000 0.000 0.293 133 V C 0.027 176.145 176.094 0.039 0.000 1.021 133 V CA -0.358 61.963 62.300 0.034 0.000 0.848 133 V CB 1.971 33.795 31.823 0.001 0.000 0.998 133 V HN 0.487 nan 8.190 nan 0.000 0.424 134 I N 5.277 125.893 120.570 0.077 0.000 2.337 134 I HA 0.371 4.541 4.170 -0.000 0.000 0.291 134 I C 0.629 176.795 176.117 0.081 0.000 1.046 134 I CA -0.080 61.265 61.300 0.076 0.000 1.324 134 I CB 0.669 38.714 38.000 0.075 0.000 1.409 134 I HN 0.558 nan 8.210 nan 0.000 0.494 135 R N 7.535 128.043 120.500 0.014 0.000 2.198 135 R HA 0.368 4.708 4.340 -0.000 0.000 0.339 135 R C -0.629 175.661 176.300 -0.016 0.000 1.020 135 R CA -0.605 55.428 56.100 -0.112 0.000 0.864 135 R CB 0.554 30.640 30.300 -0.355 0.000 1.105 135 R HN 0.542 nan 8.270 nan 0.000 0.463 136 R N 4.140 124.672 120.500 0.053 0.000 2.196 136 R HA 0.152 4.492 4.340 -0.000 0.000 0.340 136 R C -0.910 175.465 176.300 0.125 0.000 1.043 136 R CA -0.384 55.792 56.100 0.127 0.000 0.883 136 R CB 0.637 31.012 30.300 0.126 0.000 1.078 136 R HN 0.482 nan 8.270 nan 0.000 0.462 137 Y N 2.589 122.978 120.300 0.149 0.000 2.309 137 Y HA 0.212 4.762 4.550 0.000 0.000 0.327 137 Y C 0.705 176.671 175.900 0.110 0.000 1.172 137 Y CA -0.250 57.955 58.100 0.175 0.000 1.280 137 Y CB 0.722 39.263 38.460 0.136 0.000 1.234 137 Y HN 0.298 nan 8.280 nan 0.000 0.512 138 L N 5.002 126.357 121.223 0.220 0.000 2.352 138 L HA 0.352 4.692 4.340 -0.000 0.000 0.269 138 L C -1.156 175.784 176.870 0.116 0.000 1.034 138 L CA -2.004 52.914 54.840 0.131 0.000 0.806 138 L CB 1.559 43.668 42.059 0.083 0.000 1.244 138 L HN 0.456 nan 8.230 nan 0.000 0.447 139 P HA -0.253 nan 4.420 nan 0.000 0.218 139 P C 0.547 177.878 177.300 0.051 0.000 1.154 139 P CA 1.831 64.963 63.100 0.053 0.000 0.872 139 P CB -0.019 31.701 31.700 0.034 0.000 0.790 140 D N -1.914 118.513 120.400 0.045 0.000 2.355 140 D HA 0.081 4.721 4.640 -0.000 0.000 0.218 140 D C 1.574 177.901 176.300 0.045 0.000 1.004 140 D CA 1.078 55.098 54.000 0.033 0.000 0.880 140 D CB -0.556 40.253 40.800 0.015 0.000 0.911 140 D HN 0.368 nan 8.370 nan 0.000 0.528 141 G N -0.223 108.628 108.800 0.084 0.000 2.278 141 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.210 141 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.210 141 G C 0.365 175.315 174.900 0.083 0.000 1.000 141 G CA 0.111 45.286 45.100 0.126 0.000 0.635 141 G HN 0.753 nan 8.290 nan 0.000 0.495 142 S N 1.169 116.850 115.700 -0.031 0.000 2.576 142 S HA 0.702 5.172 4.470 -0.000 0.000 0.276 142 S C 0.020 174.525 174.600 -0.157 0.000 1.339 142 S CA 0.209 58.284 58.200 -0.209 0.000 1.039 142 S CB 1.035 64.135 63.200 -0.166 0.000 0.902 142 S HN 1.517 nan 8.310 nan 0.000 0.516 143 F N -1.085 118.781 119.950 -0.140 0.000 2.639 143 F HA 0.833 5.360 4.527 -0.000 0.000 0.339 143 F C -0.327 175.403 175.800 -0.116 0.000 1.071 143 F CA -1.717 56.142 58.000 -0.235 0.000 0.994 143 F CB 0.698 39.303 39.000 -0.658 0.000 1.341 143 F HN 0.572 nan 8.300 nan 0.000 0.498 144 E N 0.035 120.450 120.200 0.359 0.000 2.288 144 E HA 0.368 4.718 4.350 -0.000 0.000 0.268 144 E C -1.788 174.963 176.600 0.252 0.000 0.885 144 E CA -0.938 55.642 56.400 0.301 0.000 0.767 144 E CB 2.380 32.307 29.700 0.379 0.000 1.220 144 E HN 0.513 nan 8.360 nan 0.000 0.427 145 D N 1.450 121.910 120.400 0.100 0.000 2.408 145 D HA 0.386 5.026 4.640 -0.000 0.000 0.243 145 D C -1.288 175.001 176.300 -0.018 0.000 1.075 145 D CA -0.218 53.810 54.000 0.046 0.000 0.832 145 D CB 0.730 41.492 40.800 -0.063 0.000 1.162 145 D HN 0.166 nan 8.370 nan 0.000 0.515 146 W N 0.981 122.262 121.300 -0.032 0.000 2.882 146 W HA 0.528 5.188 4.660 -0.000 0.000 0.345 146 W C -0.112 176.393 176.519 -0.022 0.000 1.125 146 W CA -0.934 56.400 57.345 -0.019 0.000 1.167 146 W CB 1.247 30.704 29.460 -0.005 0.000 1.431 146 W HN 0.213 nan 8.180 nan 0.000 0.543 147 S N -0.402 115.435 115.700 0.229 0.000 2.503 147 S HA 0.414 4.884 4.470 -0.000 0.000 0.301 147 S C 0.554 175.226 174.600 0.119 0.000 1.087 147 S CA -0.589 57.684 58.200 0.121 0.000 1.042 147 S CB 1.261 64.493 63.200 0.053 0.000 1.043 147 S HN 0.659 nan 8.310 nan 0.000 0.489 148 V N 0.300 120.264 119.914 0.083 0.000 2.370 148 V HA -0.254 3.866 4.120 -0.000 0.000 0.252 148 V C 2.321 178.450 176.094 0.058 0.000 1.068 148 V CA 2.289 64.628 62.300 0.066 0.000 1.061 148 V CB -1.559 30.296 31.823 0.054 0.000 0.656 148 V HN 1.023 nan 8.190 nan 0.000 0.455 149 E N 0.629 120.857 120.200 0.047 0.000 2.023 149 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 149 E C 2.242 178.868 176.600 0.043 0.000 1.003 149 E CA 1.996 58.415 56.400 0.031 0.000 0.809 149 E CB -0.185 29.522 29.700 0.011 0.000 0.755 149 E HN 0.804 nan 8.360 nan 0.000 0.449 150 E N 0.522 120.764 120.200 0.071 0.000 2.000 150 E HA -0.150 4.200 4.350 -0.000 0.000 0.199 150 E C 0.585 177.252 176.600 0.110 0.000 1.011 150 E CA 0.566 57.027 56.400 0.101 0.000 0.836 150 E CB -0.403 29.404 29.700 0.178 0.000 0.778 150 E HN 0.236 nan 8.360 nan 0.000 0.462 151 L N 2.392 123.716 121.223 0.169 0.000 2.837 151 L HA -0.166 4.174 4.340 -0.000 0.000 0.300 151 L C 0.396 177.261 176.870 -0.009 0.000 1.211 151 L CA 0.182 55.064 54.840 0.070 0.000 0.890 151 L CB -0.391 41.693 42.059 0.042 0.000 1.200 151 L HN 0.196 nan 8.230 nan 0.000 0.492 152 I N 3.950 124.454 120.570 -0.110 0.000 2.575 152 I HA 0.110 4.280 4.170 -0.000 0.000 0.285 152 I C 0.220 176.345 176.117 0.014 0.000 1.085 152 I CA -0.405 60.812 61.300 -0.137 0.000 1.403 152 I CB 1.166 38.868 38.000 -0.495 0.000 1.409 152 I HN 0.320 nan 8.210 nan 0.000 0.557 153 V N 2.254 122.197 119.914 0.050 0.000 2.266 153 V HA 0.245 4.365 4.120 -0.000 0.000 0.266 153 V C 0.138 176.289 176.094 0.095 0.000 1.036 153 V CA -0.639 61.706 62.300 0.076 0.000 0.828 153 V CB 0.726 32.575 31.823 0.044 0.000 1.081 153 V HN 0.724 nan 8.190 nan 0.000 0.449 154 D N 2.997 123.488 120.400 0.152 0.000 2.089 154 D HA 0.161 4.801 4.640 -0.000 0.000 0.246 154 D C 1.024 177.356 176.300 0.053 0.000 1.015 154 D CA 0.824 54.894 54.000 0.116 0.000 0.917 154 D CB 0.137 41.011 40.800 0.124 0.000 1.015 154 D HN 0.473 nan 8.370 nan 0.000 0.425 155 L N 0.000 121.239 121.223 0.027 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.841 54.840 0.001 0.000 0.813 155 L CB 0.000 42.059 42.059 0.001 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502