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 3h3v_1_G DATA FIRST_RESID 72 DATA SEQUENCE KAIPKDQRAT TPYMTKYERA RILGTRALQI SMNAPVFVDL EGETDPLRIA DATA SEQUENCE MKELAEKKIP LVIRRYLPDG SFEDWSVEEL IVDL 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 72 K HA 0.000 nan 4.320 nan 0.000 0.191 72 K C 0.000 176.591 176.600 -0.015 0.000 0.988 72 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 72 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 73 A N 0.571 123.405 122.820 0.024 0.000 3.661 73 A HA 0.429 4.749 4.320 -0.000 0.000 0.173 73 A C -1.629 176.111 177.584 0.261 0.000 1.300 73 A CA -0.226 52.001 52.037 0.315 0.000 1.160 73 A CB -0.416 18.722 19.000 0.230 0.000 0.922 73 A HN 0.313 nan 8.150 nan 0.000 0.447 74 I N 0.278 120.947 120.570 0.164 0.000 2.573 74 I HA 0.303 4.473 4.170 -0.000 0.000 0.298 74 I C -2.759 173.354 176.117 -0.007 0.000 1.836 74 I CA -0.753 60.589 61.300 0.071 0.000 1.009 74 I CB 2.162 40.211 38.000 0.082 0.000 1.590 74 I HN 0.768 nan 8.210 nan 0.000 0.532 75 P HA 0.144 nan 4.420 nan 0.000 0.271 75 P C -0.076 177.145 177.300 -0.131 0.000 1.218 75 P CA -0.368 62.691 63.100 -0.069 0.000 0.780 75 P CB 1.072 32.741 31.700 -0.051 0.000 0.901 76 K N 0.584 120.885 120.400 -0.165 0.000 2.589 76 K HA -0.088 4.232 4.320 -0.000 0.000 0.195 76 K C 0.675 177.130 176.600 -0.242 0.000 1.040 76 K CA 0.842 56.978 56.287 -0.252 0.000 0.950 76 K CB -0.127 32.240 32.500 -0.221 0.000 0.781 76 K HN 0.485 nan 8.250 nan 0.000 0.486 77 D N -0.918 119.386 120.400 -0.159 0.000 2.350 77 D HA 0.147 4.787 4.640 -0.000 0.000 0.238 77 D C -0.301 175.946 176.300 -0.090 0.000 0.989 77 D CA -0.101 53.826 54.000 -0.121 0.000 0.921 77 D CB 1.277 42.026 40.800 -0.084 0.000 1.297 77 D HN 0.136 nan 8.370 nan 0.000 0.490 78 Q N -0.509 119.255 119.800 -0.060 0.000 2.360 78 Q HA -0.200 4.140 4.340 -0.000 0.000 0.192 78 Q C -0.391 175.607 176.000 -0.003 0.000 0.615 78 Q CA 0.879 56.668 55.803 -0.024 0.000 1.355 78 Q CB -0.784 27.943 28.738 -0.018 0.000 1.324 78 Q HN 0.504 nan 8.270 nan 0.000 0.885 79 R N -0.203 120.282 120.500 -0.023 0.000 2.594 79 R HA 0.434 4.774 4.340 -0.000 0.000 0.272 79 R C 1.030 177.416 176.300 0.143 0.000 1.074 79 R CA 0.742 56.875 56.100 0.054 0.000 1.105 79 R CB 0.359 30.645 30.300 -0.024 0.000 1.008 79 R HN 0.241 nan 8.270 nan 0.000 0.472 80 A N 1.479 124.408 122.820 0.182 0.000 2.127 80 A HA 0.052 4.372 4.320 -0.000 0.000 0.204 80 A C 0.691 178.379 177.584 0.174 0.000 1.243 80 A CA 0.316 52.447 52.037 0.156 0.000 0.887 80 A CB -0.223 18.836 19.000 0.098 0.000 0.933 80 A HN 0.834 nan 8.150 nan 0.000 0.479 81 T N -0.439 114.234 114.554 0.198 0.000 2.848 81 T HA 0.144 4.494 4.350 -0.000 0.000 0.340 81 T C 0.428 175.089 174.700 -0.066 0.000 1.091 81 T CA 0.601 62.729 62.100 0.047 0.000 1.123 81 T CB -0.407 68.438 68.868 -0.037 0.000 1.042 81 T HN 0.234 nan 8.240 nan 0.000 0.544 82 T N 4.955 119.424 114.554 -0.142 0.000 2.933 82 T HA 0.130 4.480 4.350 -0.000 0.000 0.306 82 T C -1.335 173.154 174.700 -0.351 0.000 1.045 82 T CA -0.502 61.529 62.100 -0.115 0.000 1.143 82 T CB 0.435 69.279 68.868 -0.040 0.000 1.003 82 T HN 0.554 nan 8.240 nan 0.000 0.540 83 P HA 0.056 nan 4.420 nan 0.000 0.233 83 P C -0.451 176.582 177.300 -0.444 0.000 1.167 83 P CA 0.741 63.659 63.100 -0.304 0.000 0.770 83 P CB 0.156 31.694 31.700 -0.271 0.000 0.837 84 Y N -1.528 118.674 120.300 -0.164 0.000 2.403 84 Y HA 0.419 4.969 4.550 -0.000 0.000 0.323 84 Y C 0.977 176.778 175.900 -0.165 0.000 1.226 84 Y CA -1.385 56.646 58.100 -0.114 0.000 1.235 84 Y CB 0.424 38.845 38.460 -0.065 0.000 1.248 84 Y HN -0.272 nan 8.280 nan 0.000 0.489 85 M N 2.553 122.193 119.600 0.065 0.000 2.185 85 M HA 0.190 4.670 4.480 -0.000 0.000 0.357 85 M C 0.067 176.386 176.300 0.033 0.000 1.260 85 M CA -0.431 54.871 55.300 0.003 0.000 1.124 85 M CB 0.559 33.173 32.600 0.024 0.000 1.600 85 M HN 0.907 nan 8.290 nan 0.000 0.467 86 T N 1.907 116.475 114.554 0.024 0.000 2.900 86 T HA 0.160 4.510 4.350 -0.000 0.000 0.307 86 T C 1.007 175.788 174.700 0.135 0.000 1.065 86 T CA -0.322 61.837 62.100 0.098 0.000 1.105 86 T CB 0.634 69.578 68.868 0.125 0.000 0.979 86 T HN 0.876 nan 8.240 nan 0.000 0.544 87 K N 1.012 121.498 120.400 0.142 0.000 2.281 87 K HA -0.176 4.144 4.320 -0.000 0.000 0.203 87 K C 1.186 177.749 176.600 -0.061 0.000 1.046 87 K CA 1.431 57.714 56.287 -0.006 0.000 0.938 87 K CB -0.546 31.882 32.500 -0.119 0.000 0.737 87 K HN 0.714 nan 8.250 nan 0.000 0.458 88 Y N 2.131 122.427 120.300 -0.008 0.000 2.206 88 Y HA -0.002 4.548 4.550 -0.000 0.000 0.292 88 Y C 2.250 178.152 175.900 0.002 0.000 1.123 88 Y CA 0.707 58.806 58.100 -0.001 0.000 1.142 88 Y CB -0.453 38.007 38.460 0.000 0.000 1.006 88 Y HN 0.092 nan 8.280 nan 0.000 0.518 89 E N 0.553 120.871 120.200 0.197 0.000 2.035 89 E HA -0.336 4.014 4.350 -0.000 0.000 0.204 89 E C 2.239 178.881 176.600 0.070 0.000 1.025 89 E CA 1.968 58.429 56.400 0.101 0.000 0.835 89 E CB -0.338 29.394 29.700 0.054 0.000 0.764 89 E HN 0.441 nan 8.360 nan 0.000 0.457 90 R N 1.382 121.914 120.500 0.053 0.000 2.097 90 R HA -0.196 4.144 4.340 -0.000 0.000 0.236 90 R C 2.306 178.619 176.300 0.021 0.000 1.135 90 R CA 2.044 58.164 56.100 0.032 0.000 0.934 90 R CB -0.825 29.487 30.300 0.021 0.000 0.846 90 R HN 0.144 nan 8.270 nan 0.000 0.431 91 A N 0.744 123.565 122.820 0.002 0.000 1.903 91 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 91 A C 2.414 180.006 177.584 0.012 0.000 1.191 91 A CA 1.934 53.961 52.037 -0.018 0.000 0.638 91 A CB -0.777 18.179 19.000 -0.073 0.000 0.823 91 A HN 0.560 nan 8.150 nan 0.000 0.451 92 R N -0.391 120.133 120.500 0.040 0.000 2.055 92 R HA -0.043 4.297 4.340 -0.000 0.000 0.228 92 R C 2.094 178.421 176.300 0.045 0.000 1.143 92 R CA 1.527 57.657 56.100 0.051 0.000 0.945 92 R CB -0.470 29.876 30.300 0.077 0.000 0.841 92 R HN 0.533 nan 8.270 nan 0.000 0.429 93 I N 1.394 121.994 120.570 0.049 0.000 2.103 93 I HA -0.428 3.742 4.170 -0.000 0.000 0.241 93 I C 2.388 178.529 176.117 0.041 0.000 1.036 93 I CA 1.710 63.038 61.300 0.048 0.000 1.300 93 I CB -0.588 37.441 38.000 0.048 0.000 1.010 93 I HN 0.260 nan 8.210 nan 0.000 0.406 94 L N 0.573 121.816 121.223 0.033 0.000 1.990 94 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 94 L C 2.764 179.647 176.870 0.023 0.000 1.072 94 L CA 2.045 56.901 54.840 0.026 0.000 0.755 94 L CB -1.350 40.719 42.059 0.016 0.000 0.889 94 L HN 0.379 nan 8.230 nan 0.000 0.432 95 G N -0.994 107.818 108.800 0.021 0.000 2.545 95 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.217 95 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.217 95 G C 1.519 176.433 174.900 0.023 0.000 1.218 95 G CA 1.558 46.669 45.100 0.018 0.000 0.787 95 G HN 0.340 nan 8.290 nan 0.000 0.571 96 T N 0.527 115.099 114.554 0.031 0.000 2.624 96 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 96 T C 2.416 177.136 174.700 0.033 0.000 1.041 96 T CA 1.892 64.013 62.100 0.035 0.000 1.159 96 T CB -0.196 68.698 68.868 0.044 0.000 0.863 96 T HN 0.282 nan 8.240 nan 0.000 0.434 97 R N 1.240 121.763 120.500 0.038 0.000 2.073 97 R HA 0.041 4.381 4.340 -0.000 0.000 0.234 97 R C 2.499 178.811 176.300 0.019 0.000 1.134 97 R CA 1.670 57.793 56.100 0.038 0.000 0.952 97 R CB -1.006 29.324 30.300 0.050 0.000 0.850 97 R HN 0.378 nan 8.270 nan 0.000 0.433 98 A N 0.885 123.714 122.820 0.015 0.000 1.859 98 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 98 A C 2.028 179.613 177.584 0.001 0.000 1.198 98 A CA 1.801 53.840 52.037 0.004 0.000 0.629 98 A CB -1.096 17.907 19.000 0.005 0.000 0.830 98 A HN 0.387 nan 8.150 nan 0.000 0.446 99 L N 0.128 121.355 121.223 0.007 0.000 2.021 99 L HA -0.296 4.044 4.340 -0.000 0.000 0.215 99 L C 2.511 179.382 176.870 0.003 0.000 1.074 99 L CA 2.719 57.563 54.840 0.006 0.000 0.760 99 L CB -1.163 40.904 42.059 0.013 0.000 0.889 99 L HN 0.607 nan 8.230 nan 0.000 0.433 100 Q N -0.751 119.052 119.800 0.006 0.000 2.016 100 Q HA -0.179 4.161 4.340 -0.000 0.000 0.200 100 Q C 2.321 178.309 176.000 -0.019 0.000 0.978 100 Q CA 1.924 57.727 55.803 0.001 0.000 0.833 100 Q CB -0.265 28.481 28.738 0.013 0.000 0.895 100 Q HN 0.574 nan 8.270 nan 0.000 0.427 101 I N 1.556 122.110 120.570 -0.028 0.000 2.113 101 I HA -0.352 3.818 4.170 -0.000 0.000 0.242 101 I C 2.590 178.683 176.117 -0.039 0.000 1.064 101 I CA 1.677 62.947 61.300 -0.050 0.000 1.320 101 I CB -0.681 37.292 38.000 -0.045 0.000 1.028 101 I HN 0.270 nan 8.210 nan 0.000 0.406 102 S N 0.393 116.078 115.700 -0.024 0.000 2.465 102 S HA -0.120 4.350 4.470 -0.000 0.000 0.241 102 S C 1.629 176.219 174.600 -0.017 0.000 1.000 102 S CA 0.979 59.168 58.200 -0.018 0.000 0.964 102 S CB -0.413 62.781 63.200 -0.011 0.000 0.763 102 S HN 0.452 nan 8.310 nan 0.000 0.512 103 M N 1.491 121.080 119.600 -0.017 0.000 2.551 103 M HA 0.271 4.751 4.480 -0.000 0.000 0.252 103 M C -0.373 175.915 176.300 -0.020 0.000 1.219 103 M CA -0.178 55.114 55.300 -0.013 0.000 0.978 103 M CB -0.282 32.314 32.600 -0.006 0.000 1.533 103 M HN 0.187 nan 8.290 nan 0.000 0.474 104 N N 0.559 119.241 118.700 -0.030 0.000 2.783 104 N HA -0.115 4.625 4.740 -0.000 0.000 0.247 104 N C -0.275 175.205 175.510 -0.050 0.000 1.089 104 N CA 0.702 53.728 53.050 -0.039 0.000 0.690 104 N CB -1.132 37.339 38.487 -0.027 0.000 0.991 104 N HN 0.520 nan 8.380 nan 0.000 0.552 105 A N 0.333 123.113 122.820 -0.066 0.000 2.249 105 A HA 0.661 4.981 4.320 -0.000 0.000 0.281 105 A C -1.886 175.601 177.584 -0.161 0.000 1.127 105 A CA -0.738 51.248 52.037 -0.084 0.000 0.833 105 A CB 0.038 18.994 19.000 -0.074 0.000 1.140 105 A HN 0.031 nan 8.150 nan 0.000 0.502 106 P HA 0.375 nan 4.420 nan 0.000 0.281 106 P C -1.104 175.728 177.300 -0.780 0.000 1.252 106 P CA -0.182 62.679 63.100 -0.399 0.000 0.778 106 P CB 0.948 32.468 31.700 -0.301 0.000 0.895 107 V N 2.763 122.346 119.914 -0.552 0.000 2.383 107 V HA 0.263 4.383 4.120 -0.000 0.000 0.275 107 V C 0.523 176.346 176.094 -0.452 0.000 1.036 107 V CA -0.136 61.874 62.300 -0.483 0.000 0.889 107 V CB 0.202 31.899 31.823 -0.210 0.000 0.985 107 V HN 0.491 nan 8.190 nan 0.000 0.459 108 F N 2.729 122.682 119.950 0.005 0.000 2.732 108 F HA 0.344 4.871 4.527 -0.000 0.000 0.303 108 F C 0.616 176.418 175.800 0.005 0.000 1.110 108 F CA -0.106 57.897 58.000 0.005 0.000 1.355 108 F CB 0.564 39.567 39.000 0.006 0.000 1.081 108 F HN 0.330 nan 8.300 nan 0.000 0.565 109 V N -1.426 118.552 119.914 0.107 0.000 3.158 109 V HA 0.198 4.318 4.120 -0.000 0.000 0.311 109 V C -0.558 175.557 176.094 0.036 0.000 1.181 109 V CA -1.264 61.081 62.300 0.075 0.000 1.054 109 V CB 2.143 34.002 31.823 0.061 0.000 1.085 109 V HN -0.197 nan 8.190 nan 0.000 0.446 110 D N 2.123 122.541 120.400 0.030 0.000 2.352 110 D HA 0.272 4.912 4.640 -0.000 0.000 0.245 110 D C -0.491 175.814 176.300 0.009 0.000 1.224 110 D CA -0.224 53.786 54.000 0.017 0.000 0.879 110 D CB 1.286 42.096 40.800 0.017 0.000 1.057 110 D HN 0.222 nan 8.370 nan 0.000 0.491 111 L N 3.234 124.457 121.223 -0.001 0.000 2.546 111 L HA -0.005 4.335 4.340 -0.000 0.000 0.272 111 L C 1.097 177.966 176.870 -0.002 0.000 1.327 111 L CA 0.416 55.253 54.840 -0.005 0.000 1.199 111 L CB -1.010 41.040 42.059 -0.014 0.000 1.401 111 L HN 0.153 nan 8.230 nan 0.000 0.440 112 E N 2.560 122.761 120.200 0.002 0.000 2.214 112 E HA 0.173 4.523 4.350 -0.000 0.000 0.291 112 E C 1.419 178.020 176.600 0.000 0.000 1.137 112 E CA 0.571 56.972 56.400 0.002 0.000 1.175 112 E CB -0.299 29.404 29.700 0.005 0.000 1.071 112 E HN 0.827 nan 8.360 nan 0.000 0.467 113 G N 2.164 110.963 108.800 -0.002 0.000 2.458 113 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.237 113 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.237 113 G C 0.279 175.177 174.900 -0.005 0.000 1.113 113 G CA -0.205 44.893 45.100 -0.003 0.000 0.655 113 G HN 0.466 nan 8.290 nan 0.000 0.513 114 E N 1.378 121.576 120.200 -0.004 0.000 2.829 114 E HA 0.180 4.530 4.350 -0.000 0.000 0.264 114 E C 1.458 178.052 176.600 -0.009 0.000 0.922 114 E CA 1.426 57.823 56.400 -0.005 0.000 0.960 114 E CB 0.651 30.349 29.700 -0.004 0.000 0.918 114 E HN 0.886 nan 8.360 nan 0.000 0.497 115 T N -1.235 113.314 114.554 -0.009 0.000 3.087 115 T HA 0.038 4.388 4.350 -0.000 0.000 0.283 115 T C 0.004 174.697 174.700 -0.012 0.000 0.956 115 T CA -0.511 61.583 62.100 -0.012 0.000 0.894 115 T CB 0.417 69.279 68.868 -0.010 0.000 1.160 115 T HN 0.253 nan 8.240 nan 0.000 0.532 116 D N 2.335 122.728 120.400 -0.010 0.000 2.193 116 D HA 0.300 4.940 4.640 -0.000 0.000 0.244 116 D C -1.581 174.713 176.300 -0.011 0.000 1.064 116 D CA -2.191 51.803 54.000 -0.009 0.000 0.845 116 D CB 2.986 43.782 40.800 -0.007 0.000 1.148 116 D HN -0.040 nan 8.370 nan 0.000 0.464 117 P HA -0.174 nan 4.420 nan 0.000 0.210 117 P C 1.756 179.052 177.300 -0.006 0.000 1.189 117 P CA 0.573 63.665 63.100 -0.013 0.000 0.920 117 P CB 0.156 31.849 31.700 -0.012 0.000 0.782 118 L N -0.593 120.628 121.223 -0.003 0.000 2.351 118 L HA -0.090 4.250 4.340 -0.000 0.000 0.220 118 L C 2.481 179.352 176.870 0.001 0.000 1.127 118 L CA 1.710 56.551 54.840 0.000 0.000 0.786 118 L CB -1.295 40.763 42.059 -0.001 0.000 0.914 118 L HN -0.202 nan 8.230 nan 0.000 0.443 119 R N -0.236 120.263 120.500 -0.001 0.000 2.066 119 R HA 0.104 4.444 4.340 -0.000 0.000 0.224 119 R C 2.186 178.487 176.300 0.002 0.000 1.122 119 R CA 1.581 57.681 56.100 -0.000 0.000 0.974 119 R CB -0.431 29.867 30.300 -0.003 0.000 0.871 119 R HN 0.452 nan 8.270 nan 0.000 0.435 120 I N 0.465 121.034 120.570 -0.001 0.000 2.127 120 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 120 I C 2.274 178.396 176.117 0.010 0.000 1.075 120 I CA 1.486 62.786 61.300 -0.001 0.000 1.334 120 I CB -0.609 37.382 38.000 -0.014 0.000 1.040 120 I HN 0.297 nan 8.210 nan 0.000 0.405 121 A N 1.019 123.845 122.820 0.010 0.000 1.869 121 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 121 A C 2.353 179.952 177.584 0.025 0.000 1.203 121 A CA 2.204 54.254 52.037 0.022 0.000 0.638 121 A CB -0.860 18.151 19.000 0.019 0.000 0.831 121 A HN 0.390 nan 8.150 nan 0.000 0.450 122 M N -1.070 118.540 119.600 0.017 0.000 2.255 122 M HA -0.236 4.244 4.480 -0.000 0.000 0.259 122 M C 2.210 178.523 176.300 0.021 0.000 1.071 122 M CA 2.242 57.552 55.300 0.017 0.000 1.074 122 M CB -0.383 32.223 32.600 0.010 0.000 1.384 122 M HN 0.613 nan 8.290 nan 0.000 0.415 123 K N 0.636 121.049 120.400 0.022 0.000 2.044 123 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 123 K C 1.662 178.285 176.600 0.039 0.000 1.045 123 K CA 1.067 57.369 56.287 0.026 0.000 0.951 123 K CB 0.026 32.538 32.500 0.021 0.000 0.738 123 K HN 0.265 nan 8.250 nan 0.000 0.443 124 E N 0.971 121.200 120.200 0.049 0.000 2.086 124 E HA -0.258 4.092 4.350 -0.000 0.000 0.200 124 E C 2.087 178.728 176.600 0.067 0.000 1.012 124 E CA 1.644 58.090 56.400 0.078 0.000 0.812 124 E CB -0.324 29.438 29.700 0.103 0.000 0.743 124 E HN 0.377 nan 8.360 nan 0.000 0.453 125 L N 0.178 121.434 121.223 0.054 0.000 2.362 125 L HA -0.061 4.279 4.340 -0.000 0.000 0.219 125 L C 2.088 178.981 176.870 0.038 0.000 1.134 125 L CA 1.080 55.947 54.840 0.046 0.000 0.807 125 L CB -0.027 42.056 42.059 0.040 0.000 0.927 125 L HN 0.028 nan 8.230 nan 0.000 0.447 126 A N -1.044 121.796 122.820 0.035 0.000 2.147 126 A HA 0.034 4.354 4.320 -0.000 0.000 0.211 126 A C 1.813 179.414 177.584 0.029 0.000 1.160 126 A CA 0.512 52.566 52.037 0.029 0.000 0.781 126 A CB -0.112 18.903 19.000 0.025 0.000 0.842 126 A HN 0.560 nan 8.150 nan 0.000 0.475 127 E N -0.393 119.827 120.200 0.034 0.000 2.501 127 E HA 0.128 4.478 4.350 -0.000 0.000 0.201 127 E C -0.434 176.184 176.600 0.029 0.000 1.016 127 E CA -0.343 56.075 56.400 0.031 0.000 0.920 127 E CB 0.090 29.813 29.700 0.037 0.000 1.023 127 E HN 0.402 nan 8.360 nan 0.000 0.474 128 K N 0.927 121.346 120.400 0.032 0.000 3.003 128 K HA -0.237 4.083 4.320 -0.000 0.000 0.257 128 K C 0.010 176.622 176.600 0.019 0.000 0.958 128 K CA 0.588 56.892 56.287 0.027 0.000 0.707 128 K CB -0.741 31.770 32.500 0.020 0.000 1.279 128 K HN 0.074 nan 8.250 nan 0.000 0.479 129 K N 0.547 120.969 120.400 0.037 0.000 2.684 129 K HA 0.220 4.540 4.320 -0.000 0.000 0.215 129 K C 0.141 176.772 176.600 0.052 0.000 1.073 129 K CA -0.021 56.282 56.287 0.027 0.000 1.197 129 K CB 0.264 32.808 32.500 0.073 0.000 0.955 129 K HN 0.235 nan 8.250 nan 0.000 0.473 130 I N 2.956 123.558 120.570 0.054 0.000 2.365 130 I HA 0.110 4.280 4.170 -0.000 0.000 0.291 130 I C -1.566 174.558 176.117 0.011 0.000 1.004 130 I CA -2.067 59.286 61.300 0.089 0.000 1.311 130 I CB 1.429 39.481 38.000 0.086 0.000 1.401 130 I HN -0.073 nan 8.210 nan 0.000 0.491 131 P HA 0.145 nan 4.420 nan 0.000 0.249 131 P C -0.457 176.844 177.300 0.002 0.000 1.593 131 P CA 0.226 63.288 63.100 -0.063 0.000 0.896 131 P CB 0.144 31.762 31.700 -0.137 0.000 1.581 132 L N 0.148 121.387 121.223 0.027 0.000 2.334 132 L HA 0.489 4.829 4.340 -0.000 0.000 0.270 132 L C 0.224 177.112 176.870 0.030 0.000 1.018 132 L CA -0.955 53.907 54.840 0.037 0.000 0.811 132 L CB 2.330 44.423 42.059 0.055 0.000 1.271 132 L HN -0.237 nan 8.230 nan 0.000 0.443 133 V N 3.180 123.112 119.914 0.030 0.000 2.483 133 V HA 0.426 4.546 4.120 -0.000 0.000 0.297 133 V C 0.143 176.261 176.094 0.039 0.000 1.027 133 V CA -0.511 61.805 62.300 0.026 0.000 0.855 133 V CB 2.234 34.052 31.823 -0.009 0.000 0.995 133 V HN 0.486 nan 8.190 nan 0.000 0.424 134 I N 4.554 125.164 120.570 0.066 0.000 2.395 134 I HA 0.424 4.594 4.170 -0.000 0.000 0.289 134 I C 0.538 176.683 176.117 0.047 0.000 1.023 134 I CA -0.278 61.063 61.300 0.068 0.000 1.350 134 I CB 1.053 39.091 38.000 0.064 0.000 1.409 134 I HN 0.566 nan 8.210 nan 0.000 0.507 135 R N 6.939 127.453 120.500 0.023 0.000 2.346 135 R HA 0.293 4.633 4.340 -0.000 0.000 0.309 135 R C -0.590 175.676 176.300 -0.056 0.000 1.119 135 R CA -0.583 55.452 56.100 -0.109 0.000 1.112 135 R CB 0.297 30.553 30.300 -0.073 0.000 1.132 135 R HN 0.520 nan 8.270 nan 0.000 0.538 136 R N 3.582 124.063 120.500 -0.032 0.000 2.343 136 R HA 0.074 4.414 4.340 -0.000 0.000 0.326 136 R C -0.684 175.643 176.300 0.046 0.000 1.055 136 R CA 0.044 56.174 56.100 0.050 0.000 0.961 136 R CB 0.350 30.682 30.300 0.053 0.000 0.978 136 R HN 0.419 nan 8.270 nan 0.000 0.443 137 Y N 2.148 122.542 120.300 0.156 0.000 2.326 137 Y HA 0.320 4.870 4.550 0.000 0.000 0.324 137 Y C 0.670 176.639 175.900 0.116 0.000 1.291 137 Y CA -0.450 57.761 58.100 0.185 0.000 1.348 137 Y CB 0.891 39.429 38.460 0.131 0.000 1.294 137 Y HN 0.313 nan 8.280 nan 0.000 0.525 138 L N 3.375 124.752 121.223 0.257 0.000 2.333 138 L HA 0.397 4.737 4.340 -0.000 0.000 0.269 138 L C -1.457 175.485 176.870 0.120 0.000 1.010 138 L CA -1.979 52.952 54.840 0.152 0.000 0.818 138 L CB 2.126 44.258 42.059 0.120 0.000 1.306 138 L HN 0.461 nan 8.230 nan 0.000 0.430 139 P HA -0.199 nan 4.420 nan 0.000 0.225 139 P C 0.098 177.423 177.300 0.042 0.000 1.141 139 P CA 1.316 64.445 63.100 0.049 0.000 0.774 139 P CB 0.103 31.823 31.700 0.033 0.000 0.760 140 D N -2.519 117.911 120.400 0.051 0.000 2.449 140 D HA 0.130 4.770 4.640 -0.000 0.000 0.210 140 D C 1.506 177.826 176.300 0.033 0.000 1.094 140 D CA 0.778 54.798 54.000 0.034 0.000 0.846 140 D CB -0.008 40.808 40.800 0.028 0.000 1.003 140 D HN 0.233 nan 8.370 nan 0.000 0.504 141 G N 0.435 109.274 108.800 0.065 0.000 2.481 141 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.200 141 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.200 141 G C 0.391 175.303 174.900 0.021 0.000 1.012 141 G CA 0.164 45.300 45.100 0.061 0.000 0.676 141 G HN 0.743 nan 8.290 nan 0.000 0.488 142 S N 1.710 117.413 115.700 0.005 0.000 2.579 142 S HA 0.692 5.162 4.470 -0.000 0.000 0.275 142 S C 0.042 174.703 174.600 0.101 0.000 1.345 142 S CA 0.506 58.691 58.200 -0.025 0.000 1.031 142 S CB 1.135 64.355 63.200 0.033 0.000 0.892 142 S HN 1.682 nan 8.310 nan 0.000 0.529 143 F N -1.486 118.417 119.950 -0.078 0.000 2.675 143 F HA 0.795 5.322 4.527 -0.000 0.000 0.324 143 F C -0.600 175.144 175.800 -0.094 0.000 1.106 143 F CA -2.195 55.704 58.000 -0.168 0.000 0.970 143 F CB 0.279 38.955 39.000 -0.539 0.000 1.385 143 F HN 0.654 nan 8.300 nan 0.000 0.489 144 E N -0.207 119.984 120.200 -0.016 0.000 2.320 144 E HA 0.472 4.822 4.350 -0.000 0.000 0.264 144 E C -1.785 174.678 176.600 -0.228 0.000 0.923 144 E CA -0.869 55.495 56.400 -0.062 0.000 0.796 144 E CB 2.250 32.114 29.700 0.274 0.000 1.262 144 E HN 0.496 nan 8.360 nan 0.000 0.428 145 D N 0.806 121.041 120.400 -0.276 0.000 2.593 145 D HA 0.366 5.006 4.640 -0.000 0.000 0.251 145 D C -1.573 174.567 176.300 -0.265 0.000 1.140 145 D CA -0.287 53.563 54.000 -0.249 0.000 0.855 145 D CB 0.713 41.289 40.800 -0.374 0.000 1.267 145 D HN 0.173 nan 8.370 nan 0.000 0.532 146 W N 1.224 122.437 121.300 -0.145 0.000 2.864 146 W HA 0.525 5.185 4.660 -0.000 0.000 0.343 146 W C -0.067 176.405 176.519 -0.078 0.000 1.109 146 W CA -0.948 56.339 57.345 -0.097 0.000 1.192 146 W CB 1.357 30.773 29.460 -0.074 0.000 1.426 146 W HN 0.214 nan 8.180 nan 0.000 0.529 147 S N -0.087 115.709 115.700 0.160 0.000 2.501 147 S HA 0.431 4.901 4.470 -0.000 0.000 0.301 147 S C 0.656 175.311 174.600 0.091 0.000 1.096 147 S CA -0.468 57.779 58.200 0.078 0.000 1.063 147 S CB 1.295 64.503 63.200 0.014 0.000 1.042 147 S HN 0.736 nan 8.310 nan 0.000 0.494 148 V N 0.311 120.263 119.914 0.063 0.000 2.313 148 V HA -0.265 3.855 4.120 -0.000 0.000 0.253 148 V C 2.317 178.439 176.094 0.048 0.000 1.070 148 V CA 2.337 64.670 62.300 0.055 0.000 1.057 148 V CB -1.631 30.219 31.823 0.045 0.000 0.653 148 V HN 1.032 nan 8.190 nan 0.000 0.450 149 E N 0.559 120.777 120.200 0.030 0.000 2.021 149 E HA -0.288 4.062 4.350 -0.000 0.000 0.200 149 E C 2.231 178.850 176.600 0.031 0.000 1.015 149 E CA 2.178 58.589 56.400 0.017 0.000 0.824 149 E CB -0.220 29.476 29.700 -0.006 0.000 0.762 149 E HN 0.819 nan 8.360 nan 0.000 0.454 150 E N 0.464 120.693 120.200 0.048 0.000 2.002 150 E HA -0.166 4.184 4.350 -0.000 0.000 0.205 150 E C 0.619 177.281 176.600 0.104 0.000 1.020 150 E CA 0.693 57.139 56.400 0.077 0.000 0.856 150 E CB -0.382 29.392 29.700 0.124 0.000 0.788 150 E HN 0.226 nan 8.360 nan 0.000 0.477 151 L N 2.098 123.422 121.223 0.167 0.000 2.742 151 L HA -0.166 4.174 4.340 -0.000 0.000 0.297 151 L C 0.207 177.089 176.870 0.020 0.000 1.238 151 L CA 0.235 55.126 54.840 0.084 0.000 0.895 151 L CB -0.314 41.776 42.059 0.051 0.000 1.166 151 L HN 0.210 nan 8.230 nan 0.000 0.494 152 I N 4.126 124.667 120.570 -0.049 0.000 2.371 152 I HA 0.104 4.274 4.170 -0.000 0.000 0.290 152 I C 0.304 176.479 176.117 0.097 0.000 1.028 152 I CA -0.593 60.697 61.300 -0.017 0.000 1.345 152 I CB 1.186 39.089 38.000 -0.161 0.000 1.407 152 I HN 0.333 nan 8.210 nan 0.000 0.501 153 V N 2.482 122.452 119.914 0.093 0.000 2.218 153 V HA 0.212 4.332 4.120 -0.000 0.000 0.261 153 V C 0.359 176.513 176.094 0.101 0.000 1.142 153 V CA -0.416 61.939 62.300 0.092 0.000 0.965 153 V CB 0.568 32.425 31.823 0.056 0.000 1.190 153 V HN 0.773 nan 8.190 nan 0.000 0.478 154 D N 3.517 124.003 120.400 0.142 0.000 2.191 154 D HA 0.071 4.711 4.640 -0.000 0.000 0.221 154 D C 1.153 177.467 176.300 0.024 0.000 1.006 154 D CA 0.609 54.660 54.000 0.084 0.000 0.910 154 D CB 0.126 40.948 40.800 0.038 0.000 1.031 154 D HN 0.527 nan 8.370 nan 0.000 0.447 155 L N 0.000 121.220 121.223 -0.006 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 155 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502