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 2wnv_1_B DATA FIRST_RESID 92 DATA SEQUENCE TQKIAFSATR TIXVPLRRDQ TIRFDHVITN MNNNYEPRSG KFTCKVPGLY DATA SEQUENCE YFTYHASSRG NLcVNLMRGR ERAQKVVTFc DYAYNTFQVT TGGMVLKLEQ DATA SEQUENCE GENVFLQATD KNSLLGMEGA NSIFSGFLLF PDM 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 92 T HA 0.000 nan 4.350 nan 0.000 0.228 92 T C 0.000 174.714 174.700 0.024 0.000 1.109 92 T CA 0.000 62.111 62.100 0.019 0.000 1.349 92 T CB 0.000 68.877 68.868 0.015 0.000 0.612 93 Q N 2.117 121.933 119.800 0.028 0.000 2.402 93 Q HA 0.539 4.880 4.340 0.001 0.000 0.238 93 Q C 0.028 176.049 176.000 0.035 0.000 1.126 93 Q CA -0.246 55.583 55.803 0.042 0.000 0.904 93 Q CB -0.534 28.236 28.738 0.053 0.000 1.357 93 Q HN 0.682 nan 8.270 nan 0.000 0.491 94 K N 2.453 122.880 120.400 0.044 0.000 2.300 94 K HA 0.543 4.864 4.320 0.001 0.000 0.264 94 K C -0.862 175.789 176.600 0.085 0.000 1.083 94 K CA -0.153 56.157 56.287 0.038 0.000 0.958 94 K CB 0.472 32.984 32.500 0.021 0.000 1.318 94 K HN 0.678 nan 8.250 nan 0.000 0.448 95 I N 2.244 122.885 120.570 0.118 0.000 2.410 95 I HA 0.507 4.677 4.170 0.001 0.000 0.286 95 I C -0.642 175.613 176.117 0.231 0.000 1.009 95 I CA -0.692 60.745 61.300 0.229 0.000 1.111 95 I CB 1.872 40.089 38.000 0.361 0.000 1.262 95 I HN 0.530 nan 8.210 nan 0.000 0.443 96 A N 6.530 129.492 122.820 0.237 0.000 2.555 96 A HA 0.818 5.139 4.320 0.001 0.000 0.297 96 A C -1.360 176.351 177.584 0.212 0.000 1.060 96 A CA -0.470 51.664 52.037 0.161 0.000 0.710 96 A CB 1.242 20.265 19.000 0.038 0.000 1.282 96 A HN 0.667 nan 8.150 nan 0.000 0.399 97 F N -0.091 119.851 119.950 -0.013 0.000 2.588 97 F HA 0.909 5.437 4.527 0.002 0.000 0.310 97 F C -0.462 175.228 175.800 -0.184 0.000 1.082 97 F CA -0.773 57.183 58.000 -0.073 0.000 0.929 97 F CB 1.971 40.941 39.000 -0.049 0.000 1.254 97 F HN 0.365 nan 8.300 nan 0.000 0.455 98 S N 1.800 117.436 115.700 -0.107 0.000 2.614 98 S HA 0.881 5.352 4.470 0.001 0.000 0.288 98 S C -1.159 173.430 174.600 -0.018 0.000 1.137 98 S CA -0.535 57.565 58.200 -0.167 0.000 0.992 98 S CB 1.546 64.685 63.200 -0.103 0.000 1.026 98 S HN 1.118 nan 8.310 nan 0.000 0.486 99 A N 2.382 125.191 122.820 -0.017 0.000 2.455 99 A HA 0.833 5.154 4.320 0.001 0.000 0.300 99 A C -0.086 177.680 177.584 0.305 0.000 1.040 99 A CA -0.808 51.308 52.037 0.132 0.000 0.697 99 A CB 1.159 20.218 19.000 0.099 0.000 1.265 99 A HN 0.709 nan 8.150 nan 0.000 0.407 100 T N -0.553 114.246 114.554 0.408 0.000 2.944 100 T HA 0.698 5.048 4.350 0.001 0.000 0.284 100 T C 0.021 175.019 174.700 0.496 0.000 1.010 100 T CA -0.742 61.648 62.100 0.484 0.000 1.025 100 T CB 1.278 70.353 68.868 0.345 0.000 1.079 100 T HN 0.770 nan 8.240 nan 0.000 0.516 101 R N 0.585 121.309 120.500 0.373 0.000 2.338 101 R HA 0.453 4.793 4.340 0.001 0.000 0.317 101 R C 0.727 177.074 176.300 0.077 0.000 0.968 101 R CA -0.308 55.847 56.100 0.092 0.000 0.849 101 R CB 0.899 31.043 30.300 -0.260 0.000 1.128 101 R HN 0.996 nan 8.270 nan 0.000 0.448 102 T N 1.227 115.818 114.554 0.061 0.000 3.040 102 T HA 0.264 4.615 4.350 0.001 0.000 0.266 102 T C 0.983 175.690 174.700 0.012 0.000 1.005 102 T CA -0.287 61.834 62.100 0.034 0.000 0.906 102 T CB -0.036 68.848 68.868 0.028 0.000 1.082 102 T HN 0.369 nan 8.240 nan 0.000 0.531 106 P HA 0.288 nan 4.420 nan 0.000 0.261 106 P C -0.568 176.711 177.300 -0.034 0.000 1.183 106 P CA -0.067 63.014 63.100 -0.032 0.000 0.761 106 P CB 0.168 31.852 31.700 -0.027 0.000 0.785 107 L N 1.016 122.216 121.223 -0.038 0.000 2.395 107 L HA 0.743 5.083 4.340 0.001 0.000 0.269 107 L C 0.875 177.728 176.870 -0.028 0.000 1.133 107 L CA -0.549 54.269 54.840 -0.038 0.000 0.812 107 L CB -0.292 41.739 42.059 -0.048 0.000 1.125 107 L HN 0.237 nan 8.230 nan 0.000 0.452 108 R N 1.256 121.742 120.500 -0.024 0.000 2.643 108 R HA 0.571 4.912 4.340 0.001 0.000 0.272 108 R C 0.090 176.383 176.300 -0.011 0.000 0.995 108 R CA -0.865 55.225 56.100 -0.017 0.000 1.032 108 R CB 0.375 30.665 30.300 -0.016 0.000 1.126 108 R HN 0.841 nan 8.270 nan 0.000 0.505 109 R N 0.962 121.457 120.500 -0.008 0.000 2.538 109 R HA -0.015 4.325 4.340 0.001 0.000 0.282 109 R C -0.704 175.598 176.300 0.003 0.000 1.009 109 R CA 1.232 57.331 56.100 -0.001 0.000 1.063 109 R CB 0.141 30.441 30.300 -0.001 0.000 0.945 109 R HN 0.934 nan 8.270 nan 0.000 0.414 110 D N 0.609 121.016 120.400 0.012 0.000 2.911 110 D HA -0.222 4.419 4.640 0.001 0.000 0.199 110 D C -0.404 175.917 176.300 0.034 0.000 1.041 110 D CA 1.171 55.186 54.000 0.026 0.000 1.013 110 D CB -0.692 40.120 40.800 0.020 0.000 1.093 110 D HN 0.724 nan 8.370 nan 0.000 0.431 111 Q N 0.601 120.411 119.800 0.016 0.000 2.314 111 Q HA 0.274 4.615 4.340 0.001 0.000 0.258 111 Q C -0.370 175.646 176.000 0.026 0.000 0.954 111 Q CA 0.187 55.993 55.803 0.005 0.000 0.890 111 Q CB 0.693 29.422 28.738 -0.015 0.000 1.210 111 Q HN 0.019 nan 8.270 nan 0.000 0.410 112 T N 4.717 119.277 114.554 0.010 0.000 2.902 112 T HA 0.164 4.515 4.350 0.001 0.000 0.301 112 T C 0.233 174.940 174.700 0.012 0.000 1.012 112 T CA 0.082 62.201 62.100 0.031 0.000 1.151 112 T CB 0.070 68.846 68.868 -0.153 0.000 0.946 112 T HN 0.439 nan 8.240 nan 0.000 0.542 113 I N 4.895 125.493 120.570 0.048 0.000 2.322 113 I HA 0.213 4.384 4.170 0.001 0.000 0.292 113 I C 1.106 177.215 176.117 -0.014 0.000 1.060 113 I CA -0.531 60.738 61.300 -0.051 0.000 1.309 113 I CB 0.294 38.238 38.000 -0.093 0.000 1.415 113 I HN 0.531 nan 8.210 nan 0.000 0.492 114 R N 5.796 126.245 120.500 -0.085 0.000 2.340 114 R HA 0.403 4.743 4.340 0.001 0.000 0.300 114 R C -1.548 174.705 176.300 -0.079 0.000 1.069 114 R CA -0.258 55.864 56.100 0.037 0.000 0.984 114 R CB 0.553 30.864 30.300 0.019 0.000 1.003 114 R HN 0.273 nan 8.270 nan 0.000 0.459 115 F N 3.564 123.705 119.950 0.318 0.000 2.311 115 F HA 0.156 4.683 4.527 0.001 0.000 0.371 115 F C 0.915 176.930 175.800 0.358 0.000 1.083 115 F CA -0.901 57.301 58.000 0.337 0.000 1.113 115 F CB 1.352 40.592 39.000 0.401 0.000 1.349 115 F HN 0.707 nan 8.300 nan 0.000 0.470 116 D N 0.335 120.936 120.400 0.335 0.000 2.289 116 D HA -0.134 4.506 4.640 0.001 0.000 0.207 116 D C 0.370 176.848 176.300 0.297 0.000 0.966 116 D CA 0.668 54.827 54.000 0.264 0.000 0.868 116 D CB -0.036 40.861 40.800 0.161 0.000 0.943 116 D HN 0.415 nan 8.370 nan 0.000 0.514 117 H N 1.276 120.485 119.070 0.231 0.000 2.597 117 H HA 0.330 4.887 4.556 0.000 0.000 0.303 117 H C -0.966 174.487 175.328 0.208 0.000 1.057 117 H CA -0.529 55.631 56.048 0.186 0.000 1.261 117 H CB 1.232 31.082 29.762 0.146 0.000 1.397 117 H HN -0.232 nan 8.280 nan 0.000 0.461 118 V N 8.243 128.032 119.914 -0.208 0.000 2.455 118 V HA 0.018 4.138 4.120 0.001 0.000 0.273 118 V C 1.402 177.349 176.094 -0.245 0.000 1.045 118 V CA 0.111 62.358 62.300 -0.088 0.000 0.976 118 V CB 0.934 32.785 31.823 0.046 0.000 0.993 118 V HN 0.787 nan 8.190 nan 0.000 0.475 119 I N 2.804 123.332 120.570 -0.071 0.000 2.556 119 I HA 0.077 4.247 4.170 0.001 0.000 0.251 119 I C 0.704 176.824 176.117 0.004 0.000 1.105 119 I CA 1.001 62.289 61.300 -0.020 0.000 1.436 119 I CB 0.327 38.358 38.000 0.051 0.000 1.139 119 I HN 0.591 nan 8.210 nan 0.000 0.438 120 T N 0.636 115.208 114.554 0.030 0.000 2.912 120 T HA 0.338 4.688 4.350 0.001 0.000 0.299 120 T C -0.617 174.156 174.700 0.121 0.000 1.052 120 T CA -0.401 61.728 62.100 0.049 0.000 0.996 120 T CB 1.965 70.842 68.868 0.016 0.000 1.070 120 T HN -0.030 nan 8.240 nan 0.000 0.465 121 N N 2.296 121.078 118.700 0.136 0.000 2.635 121 N HA 0.185 4.925 4.740 0.001 0.000 0.252 121 N C -0.899 174.710 175.510 0.165 0.000 1.589 121 N CA -0.255 52.920 53.050 0.207 0.000 0.828 121 N CB 0.175 38.787 38.487 0.208 0.000 1.403 121 N HN 0.607 nan 8.380 nan 0.000 0.518 122 M N 0.995 120.685 119.600 0.150 0.000 2.246 122 M HA 0.105 4.585 4.480 0.001 0.000 0.350 122 M C 1.123 177.513 176.300 0.150 0.000 1.406 122 M CA 0.533 55.904 55.300 0.119 0.000 1.089 122 M CB 0.199 32.852 32.600 0.088 0.000 1.782 122 M HN 0.407 nan 8.290 nan 0.000 0.457 123 N N 2.028 120.795 118.700 0.112 0.000 2.984 123 N HA -0.214 4.527 4.740 0.001 0.000 0.227 123 N C -0.144 175.419 175.510 0.088 0.000 0.903 123 N CA 0.824 53.937 53.050 0.105 0.000 0.995 123 N CB -0.510 38.059 38.487 0.137 0.000 1.065 123 N HN 0.933 nan 8.380 nan 0.000 0.585 124 N N 0.497 119.256 118.700 0.099 0.000 2.727 124 N HA -0.171 4.570 4.740 0.001 0.000 0.249 124 N C -0.138 175.375 175.510 0.006 0.000 1.048 124 N CA 1.320 54.407 53.050 0.061 0.000 0.714 124 N CB -1.100 37.404 38.487 0.028 0.000 0.959 124 N HN 0.470 nan 8.380 nan 0.000 0.544 125 N N -0.912 117.804 118.700 0.027 0.000 2.299 125 N HA 0.013 4.754 4.740 0.001 0.000 0.187 125 N C -0.277 175.051 175.510 -0.303 0.000 1.099 125 N CA 0.093 53.025 53.050 -0.197 0.000 0.867 125 N CB 0.132 38.446 38.487 -0.289 0.000 0.974 125 N HN 0.505 nan 8.380 nan 0.000 0.477 126 Y N 1.560 121.744 120.300 -0.193 0.000 2.323 126 Y HA 0.373 4.924 4.550 0.001 0.000 0.331 126 Y C -0.422 175.384 175.900 -0.157 0.000 1.092 126 Y CA -0.956 56.963 58.100 -0.300 0.000 1.150 126 Y CB 1.043 39.144 38.460 -0.598 0.000 1.200 126 Y HN -0.211 nan 8.280 nan 0.000 0.472 127 E N 8.564 128.199 120.200 -0.942 0.000 2.141 127 E HA 0.372 4.722 4.350 0.001 0.000 0.259 127 E C -2.314 173.788 176.600 -0.830 0.000 0.883 127 E CA -3.156 52.852 56.400 -0.654 0.000 0.744 127 E CB 1.330 30.803 29.700 -0.380 0.000 1.150 127 E HN 0.410 nan 8.360 nan 0.000 0.420 128 P HA -0.114 nan 4.420 nan 0.000 0.225 128 P C 0.703 177.970 177.300 -0.055 0.000 1.148 128 P CA 0.749 63.793 63.100 -0.093 0.000 0.779 128 P CB 0.423 32.207 31.700 0.140 0.000 0.780 129 R N 0.310 120.744 120.500 -0.111 0.000 2.115 129 R HA -0.017 4.323 4.340 0.001 0.000 0.226 129 R C 2.485 178.727 176.300 -0.096 0.000 1.100 129 R CA 1.869 57.922 56.100 -0.077 0.000 0.980 129 R CB -0.368 29.884 30.300 -0.078 0.000 0.875 129 R HN 0.332 nan 8.270 nan 0.000 0.445 130 S N -1.834 113.772 115.700 -0.157 0.000 2.497 130 S HA 0.164 4.635 4.470 0.001 0.000 0.218 130 S C 1.451 175.972 174.600 -0.131 0.000 1.023 130 S CA 0.386 58.488 58.200 -0.163 0.000 0.913 130 S CB 1.093 64.169 63.200 -0.206 0.000 0.800 130 S HN 0.418 nan 8.310 nan 0.000 0.505 131 G N 1.284 110.020 108.800 -0.107 0.000 2.159 131 G HA2 -0.234 3.726 3.960 0.001 0.000 0.256 131 G HA3 -0.234 3.726 3.960 0.001 0.000 0.256 131 G C -0.153 174.910 174.900 0.272 0.000 0.977 131 G CA 0.305 45.508 45.100 0.172 0.000 0.652 131 G HN 0.601 nan 8.290 nan 0.000 0.531 132 K N -0.366 120.008 120.400 -0.044 0.000 2.182 132 K HA 0.599 4.920 4.320 0.001 0.000 0.262 132 K C -0.767 175.864 176.600 0.051 0.000 0.957 132 K CA -0.955 55.391 56.287 0.098 0.000 0.842 132 K CB 1.712 34.151 32.500 -0.101 0.000 1.099 132 K HN 0.098 nan 8.250 nan 0.000 0.438 133 F N 1.710 121.736 119.950 0.128 0.000 2.404 133 F HA 0.219 4.748 4.527 0.002 0.000 0.345 133 F C -0.446 175.360 175.800 0.009 0.000 1.110 133 F CA 0.094 58.089 58.000 -0.007 0.000 1.130 133 F CB 1.126 40.167 39.000 0.068 0.000 1.129 133 F HN 0.309 nan 8.300 nan 0.000 0.500 134 T N 6.171 120.287 114.554 -0.730 0.000 2.809 134 T HA 0.170 4.520 4.350 0.001 0.000 0.284 134 T C -0.889 173.380 174.700 -0.719 0.000 0.992 134 T CA -0.484 61.322 62.100 -0.489 0.000 0.957 134 T CB 0.678 69.376 68.868 -0.282 0.000 0.942 134 T HN 0.827 nan 8.240 nan 0.000 0.439 135 C N 4.669 123.748 119.300 -0.368 0.000 2.651 135 C HA 0.240 4.700 4.460 0.001 0.000 0.410 135 C C 1.529 176.467 174.990 -0.086 0.000 1.372 135 C CA 0.144 59.062 59.018 -0.167 0.000 1.707 135 C CB -1.015 26.759 27.740 0.056 0.000 2.501 135 C HN 0.969 nan 8.230 nan 0.000 0.598 136 K N 3.208 123.590 120.400 -0.030 0.000 2.350 136 K HA 0.169 4.490 4.320 0.001 0.000 0.196 136 K C -0.121 176.539 176.600 0.101 0.000 1.084 136 K CA 0.510 56.809 56.287 0.020 0.000 0.967 136 K CB 0.531 33.032 32.500 0.002 0.000 0.950 136 K HN 0.550 nan 8.250 nan 0.000 0.512 137 V N 4.509 124.540 119.914 0.195 0.000 2.313 137 V HA 0.219 4.339 4.120 0.001 0.000 0.278 137 V C -2.536 173.746 176.094 0.314 0.000 1.017 137 V CA -2.146 60.289 62.300 0.224 0.000 0.823 137 V CB 0.983 32.940 31.823 0.223 0.000 1.010 137 V HN 0.033 nan 8.190 nan 0.000 0.443 138 P HA 0.434 nan 4.420 nan 0.000 0.265 138 P C 0.438 177.892 177.300 0.256 0.000 1.193 138 P CA 0.701 63.950 63.100 0.248 0.000 0.765 138 P CB 0.815 32.609 31.700 0.157 0.000 0.823 139 G N 1.389 110.382 108.800 0.320 0.000 2.333 139 G HA2 0.278 4.238 3.960 0.001 0.000 0.288 139 G HA3 0.278 4.238 3.960 0.001 0.000 0.288 139 G C -1.988 173.056 174.900 0.240 0.000 1.286 139 G CA -0.842 44.378 45.100 0.200 0.000 0.865 139 G HN 0.410 nan 8.290 nan 0.000 0.506 140 L N 0.448 121.722 121.223 0.086 0.000 2.289 140 L HA 0.686 5.026 4.340 0.001 0.000 0.285 140 L C -0.929 175.859 176.870 -0.136 0.000 1.049 140 L CA -0.669 54.244 54.840 0.122 0.000 0.804 140 L CB 1.211 43.391 42.059 0.201 0.000 1.195 140 L HN 0.527 nan 8.230 nan 0.000 0.428 141 Y N 1.578 121.877 120.300 -0.002 0.000 2.545 141 Y HA 0.408 4.959 4.550 0.000 0.000 0.348 141 Y C -0.810 174.892 175.900 -0.329 0.000 1.002 141 Y CA -0.668 57.276 58.100 -0.261 0.000 1.039 141 Y CB 1.942 40.192 38.460 -0.350 0.000 1.271 141 Y HN 0.313 nan 8.280 nan 0.000 0.467 142 Y N 2.604 122.456 120.300 -0.747 0.000 2.352 142 Y HA 0.623 5.174 4.550 0.001 0.000 0.339 142 Y C -1.727 173.578 175.900 -0.992 0.000 0.992 142 Y CA -1.752 55.891 58.100 -0.763 0.000 1.100 142 Y CB 0.595 38.492 38.460 -0.938 0.000 1.192 142 Y HN 0.462 nan 8.280 nan 0.000 0.458 143 F N 2.921 122.326 119.950 -0.909 0.000 2.522 143 F HA 0.673 5.200 4.527 0.000 0.000 0.324 143 F C 0.187 175.517 175.800 -0.783 0.000 1.077 143 F CA -0.619 56.991 58.000 -0.650 0.000 0.944 143 F CB 2.419 41.290 39.000 -0.216 0.000 1.175 143 F HN 0.396 nan 8.300 nan 0.000 0.468 144 T N 2.076 116.483 114.554 -0.245 0.000 2.885 144 T HA 0.610 4.960 4.350 0.001 0.000 0.322 144 T C -1.969 172.734 174.700 0.005 0.000 1.387 144 T CA -0.555 61.400 62.100 -0.242 0.000 1.041 144 T CB 1.007 69.725 68.868 -0.248 0.000 1.287 144 T HN 0.587 nan 8.240 nan 0.000 0.491 145 Y N 0.840 120.993 120.300 -0.246 0.000 2.597 145 Y HA 0.805 5.357 4.550 0.003 0.000 0.340 145 Y C -1.244 174.384 175.900 -0.455 0.000 1.097 145 Y CA -1.161 56.826 58.100 -0.187 0.000 1.037 145 Y CB 1.380 39.794 38.460 -0.076 0.000 1.305 145 Y HN 0.648 nan 8.280 nan 0.000 0.463 146 H N 1.568 120.722 119.070 0.141 0.000 2.689 146 H HA 0.770 5.325 4.556 -0.001 0.000 0.346 146 H C -1.302 174.188 175.328 0.270 0.000 1.037 146 H CA -0.741 55.360 56.048 0.089 0.000 1.234 146 H CB 2.035 31.822 29.762 0.042 0.000 1.572 146 H HN 0.993 nan 8.280 nan 0.000 0.524 147 A N 2.931 125.970 122.820 0.366 0.000 2.304 147 A HA 0.487 4.807 4.320 0.001 0.000 0.314 147 A C -0.110 177.613 177.584 0.231 0.000 1.187 147 A CA -0.652 51.586 52.037 0.335 0.000 0.810 147 A CB 1.007 20.222 19.000 0.358 0.000 1.183 147 A HN 0.581 nan 8.150 nan 0.000 0.487 148 S N 0.933 116.754 115.700 0.201 0.000 2.584 148 S HA 0.688 5.158 4.470 0.001 0.000 0.273 148 S C 0.290 174.969 174.600 0.131 0.000 1.311 148 S CA -0.153 58.147 58.200 0.167 0.000 1.034 148 S CB 1.086 64.386 63.200 0.166 0.000 0.939 148 S HN 1.157 nan 8.310 nan 0.000 0.513 149 S N 0.831 116.595 115.700 0.105 0.000 2.552 149 S HA 0.509 4.979 4.470 0.001 0.000 0.272 149 S C -0.604 173.931 174.600 -0.108 0.000 1.150 149 S CA -0.707 57.506 58.200 0.020 0.000 0.849 149 S CB 1.271 64.499 63.200 0.047 0.000 1.113 149 S HN 0.585 nan 8.310 nan 0.000 0.458 150 R N 1.252 121.602 120.500 -0.250 0.000 2.565 150 R HA 0.385 4.725 4.340 0.001 0.000 0.347 150 R C 0.462 176.565 176.300 -0.329 0.000 1.010 150 R CA 0.772 56.551 56.100 -0.535 0.000 1.126 150 R CB 0.521 30.372 30.300 -0.748 0.000 1.331 150 R HN 0.875 nan 8.270 nan 0.000 0.552 151 G N -0.288 108.403 108.800 -0.182 0.000 2.494 151 G HA2 0.095 4.055 3.960 0.001 0.000 0.308 151 G HA3 0.095 4.055 3.960 0.001 0.000 0.308 151 G C -1.468 173.376 174.900 -0.093 0.000 1.263 151 G CA -0.780 44.236 45.100 -0.140 0.000 0.840 151 G HN 0.055 nan 8.290 nan 0.000 0.479 152 N N 0.168 118.771 118.700 -0.162 0.000 2.483 152 N HA 0.460 5.200 4.740 0.001 0.000 0.264 152 N C -0.809 174.664 175.510 -0.063 0.000 1.197 152 N CA 0.047 52.956 53.050 -0.236 0.000 0.927 152 N CB 1.520 39.583 38.487 -0.706 0.000 1.065 152 N HN 0.484 nan 8.380 nan 0.000 0.461 153 L N 2.930 124.217 121.223 0.107 0.000 2.409 153 L HA 0.512 4.852 4.340 0.001 0.000 0.272 153 L C -1.428 175.573 176.870 0.218 0.000 0.980 153 L CA -0.465 54.453 54.840 0.130 0.000 0.826 153 L CB 1.271 43.403 42.059 0.122 0.000 1.268 153 L HN 0.535 nan 8.230 nan 0.000 0.407 154 c N 4.263 122.963 118.600 0.168 0.000 2.498 154 c HA 0.882 5.452 4.570 0.001 0.000 0.316 154 c C -0.323 173.827 174.090 0.100 0.000 1.209 154 c CA -0.884 55.543 56.329 0.164 0.000 1.518 154 c CB 1.473 44.076 42.510 0.154 0.000 2.147 154 c HN 0.730 nan 8.230 nan 0.000 0.483 155 V N 1.663 121.642 119.914 0.109 0.000 2.789 155 V HA 0.677 4.797 4.120 0.001 0.000 0.311 155 V C -1.025 175.082 176.094 0.020 0.000 1.073 155 V CA -0.520 61.795 62.300 0.025 0.000 0.921 155 V CB 1.956 33.726 31.823 -0.089 0.000 1.009 155 V HN 0.805 nan 8.190 nan 0.000 0.426 156 N N 3.461 122.134 118.700 -0.045 0.000 2.426 156 N HA 0.499 5.240 4.740 0.001 0.000 0.275 156 N C -0.761 174.663 175.510 -0.143 0.000 1.019 156 N CA -0.231 52.766 53.050 -0.087 0.000 0.941 156 N CB 1.919 40.348 38.487 -0.096 0.000 1.123 156 N HN 0.881 nan 8.380 nan 0.000 0.486 157 L N 3.526 124.673 121.223 -0.126 0.000 2.260 157 L HA 0.380 4.721 4.340 0.001 0.000 0.289 157 L C -0.570 176.129 176.870 -0.285 0.000 1.057 157 L CA -0.009 54.729 54.840 -0.171 0.000 0.811 157 L CB 0.207 42.263 42.059 -0.004 0.000 1.184 157 L HN 0.351 nan 8.230 nan 0.000 0.429 158 M N 5.627 124.924 119.600 -0.504 0.000 2.363 158 M HA 0.506 4.986 4.480 0.001 0.000 0.343 158 M C -0.371 175.605 176.300 -0.540 0.000 1.165 158 M CA -0.281 54.631 55.300 -0.648 0.000 1.046 158 M CB 1.540 33.346 32.600 -1.323 0.000 1.648 158 M HN 0.627 nan 8.290 nan 0.000 0.452 159 R N 0.490 120.797 120.500 -0.322 0.000 2.621 159 R HA 0.789 5.129 4.340 0.001 0.000 0.284 159 R C -0.889 175.367 176.300 -0.074 0.000 0.998 159 R CA -0.235 55.762 56.100 -0.172 0.000 0.895 159 R CB 2.044 32.278 30.300 -0.110 0.000 1.195 159 R HN 0.956 nan 8.270 nan 0.000 0.450 160 G N 1.928 110.733 108.800 0.009 0.000 2.321 160 G HA2 0.072 4.032 3.960 0.001 0.000 0.298 160 G HA3 0.072 4.032 3.960 0.001 0.000 0.298 160 G C -1.082 173.864 174.900 0.077 0.000 1.385 160 G CA -0.679 44.447 45.100 0.045 0.000 0.856 160 G HN 0.547 nan 8.290 nan 0.000 0.584 161 R N -0.884 119.650 120.500 0.056 0.000 2.373 161 R HA 0.308 4.648 4.340 0.001 0.000 0.221 161 R C 0.751 177.070 176.300 0.031 0.000 0.893 161 R CA 0.586 56.712 56.100 0.042 0.000 1.049 161 R CB 0.212 30.529 30.300 0.029 0.000 1.119 161 R HN 0.477 nan 8.270 nan 0.000 0.535 162 E N -1.245 118.978 120.200 0.037 0.000 2.926 162 E HA 0.112 4.462 4.350 0.001 0.000 0.232 162 E C -0.340 176.283 176.600 0.039 0.000 1.095 162 E CA 0.433 56.849 56.400 0.025 0.000 1.755 162 E CB 0.663 30.370 29.700 0.011 0.000 2.411 162 E HN 0.078 nan 8.360 nan 0.000 1.046 163 R N 1.507 122.032 120.500 0.042 0.000 2.332 163 R HA 0.777 5.117 4.340 0.001 0.000 0.306 163 R C 0.116 176.450 176.300 0.057 0.000 1.117 163 R CA 0.309 56.437 56.100 0.048 0.000 1.108 163 R CB 0.113 30.430 30.300 0.027 0.000 1.126 163 R HN 0.163 nan 8.270 nan 0.000 0.548 164 A N 0.997 123.878 122.820 0.102 0.000 2.366 164 A HA 0.573 4.893 4.320 0.001 0.000 0.249 164 A C 0.231 177.816 177.584 0.002 0.000 1.084 164 A CA -0.196 51.881 52.037 0.067 0.000 0.794 164 A CB 0.607 19.689 19.000 0.136 0.000 1.034 164 A HN 0.828 nan 8.150 nan 0.000 0.491 165 Q N -0.077 119.689 119.800 -0.056 0.000 2.397 165 Q HA 0.408 4.748 4.340 0.001 0.000 0.275 165 Q C -0.837 175.090 176.000 -0.122 0.000 1.090 165 Q CA -0.861 54.902 55.803 -0.068 0.000 0.809 165 Q CB 1.414 30.126 28.738 -0.044 0.000 1.362 165 Q HN 0.774 nan 8.270 nan 0.000 0.431 166 K N 1.521 121.851 120.400 -0.116 0.000 2.412 166 K HA 0.108 4.428 4.320 0.001 0.000 0.281 166 K C -0.068 176.459 176.600 -0.122 0.000 1.027 166 K CA -0.307 55.895 56.287 -0.142 0.000 0.989 166 K CB 0.991 33.419 32.500 -0.121 0.000 0.935 166 K HN 0.369 nan 8.250 nan 0.000 0.475 167 V N 2.542 122.374 119.914 -0.136 0.000 2.426 167 V HA -0.070 4.051 4.120 0.001 0.000 0.242 167 V C 0.875 176.890 176.094 -0.131 0.000 1.036 167 V CA 1.095 63.331 62.300 -0.108 0.000 1.044 167 V CB 0.141 31.910 31.823 -0.090 0.000 0.688 167 V HN 0.825 nan 8.190 nan 0.000 0.462 168 V N -3.818 115.986 119.914 -0.183 0.000 3.188 168 V HA 0.702 4.823 4.120 0.001 0.000 0.305 168 V C -0.839 175.063 176.094 -0.320 0.000 1.232 168 V CA -0.458 61.665 62.300 -0.296 0.000 1.043 168 V CB 1.749 33.283 31.823 -0.482 0.000 1.068 168 V HN 0.069 nan 8.190 nan 0.000 0.439 169 T N 2.510 116.850 114.554 -0.357 0.000 2.807 169 T HA 0.748 5.098 4.350 0.001 0.000 0.279 169 T C -1.136 173.359 174.700 -0.342 0.000 0.993 169 T CA 0.092 62.045 62.100 -0.245 0.000 0.970 169 T CB 0.977 69.775 68.868 -0.117 0.000 0.950 169 T HN 0.499 nan 8.240 nan 0.000 0.441 170 F N 1.700 121.685 119.950 0.058 0.000 2.427 170 F HA 0.527 5.054 4.527 -0.000 0.000 0.346 170 F C 0.294 176.146 175.800 0.088 0.000 1.120 170 F CA -0.831 57.220 58.000 0.085 0.000 1.033 170 F CB 0.949 40.054 39.000 0.177 0.000 1.126 170 F HN 0.447 nan 8.300 nan 0.000 0.462 171 c N 2.410 121.140 118.600 0.217 0.000 2.507 171 c HA 0.636 5.207 4.570 0.001 0.000 0.319 171 c C -0.871 173.290 174.090 0.119 0.000 1.208 171 c CA -0.699 55.722 56.329 0.154 0.000 1.619 171 c CB 1.524 44.041 42.510 0.011 0.000 2.230 171 c HN 0.709 nan 8.230 nan 0.000 0.492 172 D N 1.171 121.696 120.400 0.208 0.000 2.890 172 D HA 0.363 5.004 4.640 0.001 0.000 0.233 172 D C -1.487 175.041 176.300 0.380 0.000 1.306 172 D CA -0.226 53.888 54.000 0.190 0.000 0.929 172 D CB 1.033 41.926 40.800 0.156 0.000 1.512 172 D HN 0.384 nan 8.370 nan 0.000 0.568 173 Y N 0.716 121.054 120.300 0.063 0.000 2.453 173 Y HA 0.742 5.293 4.550 0.002 0.000 0.326 173 Y C 0.378 176.315 175.900 0.061 0.000 1.186 173 Y CA -1.581 56.554 58.100 0.058 0.000 1.200 173 Y CB 2.001 40.495 38.460 0.057 0.000 1.247 173 Y HN 0.413 nan 8.280 nan 0.000 0.482 174 A N 2.476 125.401 122.820 0.174 0.000 2.456 174 A HA 0.464 4.785 4.320 0.001 0.000 0.288 174 A C -2.342 175.297 177.584 0.092 0.000 1.042 174 A CA -0.609 51.495 52.037 0.112 0.000 0.738 174 A CB 0.474 19.500 19.000 0.043 0.000 1.266 174 A HN 0.622 nan 8.150 nan 0.000 0.407 175 Y N 3.398 123.704 120.300 0.011 0.000 2.385 175 Y HA 0.429 4.979 4.550 -0.000 0.000 0.341 175 Y C 0.809 176.703 175.900 -0.010 0.000 0.965 175 Y CA -0.030 58.064 58.100 -0.009 0.000 1.180 175 Y CB 0.739 39.205 38.460 0.011 0.000 1.139 175 Y HN 0.915 nan 8.280 nan 0.000 0.502 176 N N 3.100 121.434 118.700 -0.609 0.000 2.716 176 N HA -0.246 4.495 4.740 0.001 0.000 0.250 176 N C -1.152 174.233 175.510 -0.208 0.000 1.033 176 N CA 1.651 54.399 53.050 -0.504 0.000 0.727 176 N CB -0.907 37.138 38.487 -0.737 0.000 0.950 176 N HN 0.862 nan 8.380 nan 0.000 0.541 177 T N -1.115 113.347 114.554 -0.152 0.000 2.762 177 T HA 0.629 4.980 4.350 0.001 0.000 0.301 177 T C -1.556 173.092 174.700 -0.087 0.000 1.299 177 T CA -0.588 61.513 62.100 0.002 0.000 1.005 177 T CB 0.303 69.216 68.868 0.075 0.000 1.377 177 T HN 0.020 nan 8.240 nan 0.000 0.504 178 F N 2.257 122.212 119.950 0.007 0.000 2.422 178 F HA 0.635 5.162 4.527 -0.000 0.000 0.333 178 F C 0.586 176.407 175.800 0.036 0.000 1.095 178 F CA -0.384 57.627 58.000 0.019 0.000 1.038 178 F CB 1.798 40.806 39.000 0.015 0.000 1.156 178 F HN 0.575 nan 8.300 nan 0.000 0.483 179 Q N 0.969 120.878 119.800 0.183 0.000 2.501 179 Q HA 0.817 5.158 4.340 0.001 0.000 0.288 179 Q C -2.221 173.865 176.000 0.143 0.000 1.051 179 Q CA -1.189 54.698 55.803 0.141 0.000 0.788 179 Q CB 2.711 31.513 28.738 0.107 0.000 1.469 179 Q HN 0.504 nan 8.270 nan 0.000 0.416 180 V N 0.717 120.706 119.914 0.124 0.000 2.588 180 V HA 0.711 4.832 4.120 0.001 0.000 0.304 180 V C -1.287 174.874 176.094 0.112 0.000 1.042 180 V CA 0.031 62.408 62.300 0.129 0.000 0.877 180 V CB 1.985 33.880 31.823 0.121 0.000 0.996 180 V HN 0.982 nan 8.190 nan 0.000 0.425 181 T N 3.900 118.523 114.554 0.116 0.000 2.907 181 T HA 0.742 5.092 4.350 0.001 0.000 0.290 181 T C -0.768 173.894 174.700 -0.064 0.000 1.066 181 T CA -0.022 62.110 62.100 0.053 0.000 1.012 181 T CB 1.914 70.835 68.868 0.089 0.000 1.184 181 T HN 1.016 nan 8.240 nan 0.000 0.522 182 T N -0.037 114.347 114.554 -0.284 0.000 2.868 182 T HA 0.759 5.109 4.350 0.001 0.000 0.306 182 T C -0.912 173.157 174.700 -1.052 0.000 1.224 182 T CA -0.053 61.620 62.100 -0.713 0.000 1.012 182 T CB 1.321 69.889 68.868 -0.501 0.000 1.221 182 T HN 1.040 nan 8.240 nan 0.000 0.499 183 G N 0.057 107.890 108.800 -1.612 0.000 2.704 183 G HA2 0.734 4.694 3.960 0.001 0.000 0.293 183 G HA3 0.734 4.694 3.960 0.001 0.000 0.293 183 G C -0.730 173.598 174.900 -0.953 0.000 1.421 183 G CA -0.154 43.906 45.100 -1.733 0.000 0.870 183 G HN 1.042 nan 8.290 nan 0.000 0.492 184 G N -1.163 107.351 108.800 -0.477 0.000 2.677 184 G HA2 0.729 4.690 3.960 0.001 0.000 0.291 184 G HA3 0.729 4.690 3.960 0.001 0.000 0.291 184 G C -1.709 173.204 174.900 0.023 0.000 1.435 184 G CA -0.706 44.250 45.100 -0.240 0.000 0.826 184 G HN 1.110 nan 8.290 nan 0.000 0.491 185 M N 0.592 120.096 119.600 -0.159 0.000 2.346 185 M HA 0.451 4.931 4.480 0.001 0.000 0.287 185 M C -1.401 174.980 176.300 0.134 0.000 1.100 185 M CA -0.415 54.953 55.300 0.113 0.000 0.950 185 M CB 1.977 34.667 32.600 0.151 0.000 1.815 185 M HN 0.470 nan 8.290 nan 0.000 0.497 186 V N 5.816 125.924 119.914 0.323 0.000 2.461 186 V HA 0.539 4.660 4.120 0.001 0.000 0.275 186 V C -0.448 175.783 176.094 0.229 0.000 1.047 186 V CA -0.261 62.221 62.300 0.303 0.000 0.955 186 V CB 0.767 32.738 31.823 0.245 0.000 0.988 186 V HN 0.773 nan 8.190 nan 0.000 0.471 187 L N 4.254 125.638 121.223 0.269 0.000 2.408 187 L HA 0.560 4.901 4.340 0.001 0.000 0.268 187 L C -0.349 176.691 176.870 0.283 0.000 0.986 187 L CA -0.980 54.012 54.840 0.253 0.000 0.820 187 L CB 2.303 44.523 42.059 0.268 0.000 1.303 187 L HN 0.467 nan 8.230 nan 0.000 0.411 188 K N 3.203 123.732 120.400 0.215 0.000 2.276 188 K HA 0.618 4.938 4.320 0.001 0.000 0.283 188 K C -1.312 175.426 176.600 0.230 0.000 1.044 188 K CA 0.129 56.549 56.287 0.222 0.000 0.944 188 K CB 0.525 33.116 32.500 0.152 0.000 1.012 188 K HN 0.456 nan 8.250 nan 0.000 0.472 189 L N 3.606 125.008 121.223 0.298 0.000 2.381 189 L HA 0.479 4.820 4.340 0.001 0.000 0.268 189 L C -0.102 176.899 176.870 0.218 0.000 0.997 189 L CA -1.060 53.927 54.840 0.244 0.000 0.818 189 L CB 1.974 44.182 42.059 0.248 0.000 1.310 189 L HN 0.621 nan 8.230 nan 0.000 0.416 190 E N 0.982 121.272 120.200 0.149 0.000 2.243 190 E HA 0.241 4.591 4.350 0.001 0.000 0.260 190 E C -0.789 175.873 176.600 0.104 0.000 0.985 190 E CA -1.037 55.436 56.400 0.122 0.000 0.858 190 E CB 1.334 31.087 29.700 0.088 0.000 1.210 190 E HN 0.375 nan 8.360 nan 0.000 0.411 191 Q N -0.020 119.832 119.800 0.087 0.000 2.269 191 Q HA 0.186 4.526 4.340 0.001 0.000 0.300 191 Q C 0.785 176.806 176.000 0.036 0.000 1.070 191 Q CA 1.568 57.408 55.803 0.060 0.000 0.957 191 Q CB -0.213 28.555 28.738 0.051 0.000 1.131 191 Q HN 0.771 nan 8.270 nan 0.000 0.377 192 G N 3.062 111.869 108.800 0.011 0.000 2.217 192 G HA2 -0.276 3.684 3.960 0.001 0.000 0.246 192 G HA3 -0.276 3.684 3.960 0.001 0.000 0.246 192 G C -0.239 174.663 174.900 0.004 0.000 0.990 192 G CA 0.160 45.256 45.100 -0.006 0.000 0.627 192 G HN 0.623 nan 8.290 nan 0.000 0.522 193 E N 1.406 121.624 120.200 0.029 0.000 2.344 193 E HA 0.263 4.613 4.350 0.001 0.000 0.270 193 E C 0.005 176.642 176.600 0.062 0.000 1.021 193 E CA -0.341 56.090 56.400 0.051 0.000 0.887 193 E CB 0.385 30.125 29.700 0.068 0.000 0.997 193 E HN 0.363 nan 8.360 nan 0.000 0.429 194 N N 1.517 120.275 118.700 0.096 0.000 2.487 194 N HA 0.316 5.056 4.740 0.001 0.000 0.292 194 N C -0.934 174.685 175.510 0.182 0.000 1.108 194 N CA -0.298 52.857 53.050 0.174 0.000 0.956 194 N CB 1.852 40.492 38.487 0.255 0.000 1.176 194 N HN 0.089 nan 8.380 nan 0.000 0.484 195 V N 2.547 122.600 119.914 0.232 0.000 2.638 195 V HA 0.651 4.771 4.120 0.001 0.000 0.306 195 V C -0.785 175.492 176.094 0.305 0.000 1.052 195 V CA -0.704 61.582 62.300 -0.024 0.000 0.885 195 V CB 1.033 32.492 31.823 -0.607 0.000 0.999 195 V HN 0.704 nan 8.190 nan 0.000 0.424 196 F N 2.533 122.492 119.950 0.014 0.000 2.773 196 F HA 0.789 5.316 4.527 0.001 0.000 0.314 196 F C -1.777 173.900 175.800 -0.206 0.000 1.160 196 F CA -1.400 56.605 58.000 0.009 0.000 0.920 196 F CB 1.385 40.425 39.000 0.067 0.000 1.323 196 F HN 0.247 nan 8.300 nan 0.000 0.457 197 L N 2.039 123.178 121.223 -0.141 0.000 2.309 197 L HA 0.578 4.918 4.340 0.001 0.000 0.282 197 L C -0.649 176.247 176.870 0.043 0.000 1.036 197 L CA -0.666 54.041 54.840 -0.222 0.000 0.806 197 L CB 1.781 43.594 42.059 -0.409 0.000 1.220 197 L HN 0.755 nan 8.230 nan 0.000 0.429 198 Q N 2.026 121.813 119.800 -0.023 0.000 2.353 198 Q HA 0.666 5.006 4.340 0.001 0.000 0.268 198 Q C -0.976 175.024 176.000 -0.000 0.000 1.045 198 Q CA -0.689 55.148 55.803 0.058 0.000 0.811 198 Q CB 2.434 31.215 28.738 0.072 0.000 1.305 198 Q HN 0.776 nan 8.270 nan 0.000 0.447 199 A N 2.123 124.948 122.820 0.009 0.000 2.332 199 A HA 0.591 4.911 4.320 0.001 0.000 0.258 199 A C 0.156 177.741 177.584 0.002 0.000 1.087 199 A CA 0.280 52.313 52.037 -0.006 0.000 0.802 199 A CB 0.620 19.611 19.000 -0.014 0.000 1.042 199 A HN 0.857 nan 8.150 nan 0.000 0.489 200 T N -2.300 112.257 114.554 0.005 0.000 2.724 200 T HA 0.428 4.778 4.350 0.001 0.000 0.274 200 T C 0.124 174.827 174.700 0.005 0.000 0.984 200 T CA -0.196 61.911 62.100 0.010 0.000 1.024 200 T CB 0.792 69.675 68.868 0.025 0.000 1.320 200 T HN 0.397 nan 8.240 nan 0.000 0.555 201 D N 0.363 120.767 120.400 0.007 0.000 2.264 201 D HA 0.015 4.655 4.640 0.001 0.000 0.208 201 D C 0.150 176.443 176.300 -0.013 0.000 0.966 201 D CA 1.066 55.064 54.000 -0.003 0.000 0.864 201 D CB -0.044 40.756 40.800 -0.001 0.000 0.933 201 D HN 0.385 nan 8.370 nan 0.000 0.499 202 K N 1.981 122.381 120.400 0.001 0.000 2.183 202 K HA 0.097 4.418 4.320 0.001 0.000 0.272 202 K C 0.556 177.154 176.600 -0.004 0.000 1.113 202 K CA -0.220 56.058 56.287 -0.015 0.000 0.949 202 K CB 0.155 32.671 32.500 0.027 0.000 1.365 202 K HN -0.001 nan 8.250 nan 0.000 0.420 203 N N 0.055 118.740 118.700 -0.026 0.000 2.238 203 N HA -0.023 4.718 4.740 0.001 0.000 0.235 203 N C -0.557 174.936 175.510 -0.030 0.000 1.209 203 N CA -0.372 52.664 53.050 -0.022 0.000 0.879 203 N CB 0.714 39.185 38.487 -0.026 0.000 1.136 203 N HN 0.122 nan 8.380 nan 0.000 0.517 204 S N 1.132 116.810 115.700 -0.036 0.000 2.503 204 S HA 0.317 4.788 4.470 0.001 0.000 0.317 204 S C -0.646 173.944 174.600 -0.017 0.000 1.162 204 S CA -0.508 57.665 58.200 -0.046 0.000 1.124 204 S CB -0.692 62.461 63.200 -0.077 0.000 1.207 204 S HN 0.415 nan 8.310 nan 0.000 0.538 205 L N 6.858 128.071 121.223 -0.016 0.000 2.439 205 L HA 0.600 4.940 4.340 0.001 0.000 0.270 205 L C -1.346 175.529 176.870 0.008 0.000 0.972 205 L CA -0.367 54.477 54.840 0.008 0.000 0.836 205 L CB 1.567 43.620 42.059 -0.009 0.000 1.255 205 L HN 0.551 nan 8.230 nan 0.000 0.404 206 L N 4.469 125.718 121.223 0.043 0.000 2.309 206 L HA 0.844 5.185 4.340 0.001 0.000 0.282 206 L C 0.424 177.337 176.870 0.072 0.000 1.036 206 L CA -0.533 54.342 54.840 0.059 0.000 0.806 206 L CB 1.828 43.949 42.059 0.103 0.000 1.220 206 L HN 0.805 nan 8.230 nan 0.000 0.429 207 G N 4.169 113.001 108.800 0.053 0.000 3.113 207 G HA2 0.682 4.643 3.960 0.001 0.000 0.301 207 G HA3 0.682 4.643 3.960 0.001 0.000 0.301 207 G C -0.890 174.039 174.900 0.050 0.000 1.606 207 G CA -0.257 44.880 45.100 0.061 0.000 1.060 207 G HN 0.414 nan 8.290 nan 0.000 0.540 208 M N 0.434 120.068 119.600 0.057 0.000 2.644 208 M HA 0.351 4.832 4.480 0.001 0.000 0.273 208 M C -0.660 175.658 176.300 0.029 0.000 1.253 208 M CA -0.868 54.453 55.300 0.035 0.000 0.852 208 M CB 2.974 35.596 32.600 0.038 0.000 1.708 208 M HN 0.464 nan 8.290 nan 0.000 0.471 209 E N 0.311 120.515 120.200 0.007 0.000 2.417 209 E HA 0.286 4.637 4.350 0.001 0.000 0.261 209 E C 0.885 177.489 176.600 0.006 0.000 1.000 209 E CA 1.482 57.882 56.400 0.001 0.000 0.919 209 E CB 0.340 30.032 29.700 -0.013 0.000 0.955 209 E HN 0.813 nan 8.360 nan 0.000 0.455 210 G N 2.863 111.668 108.800 0.009 0.000 2.213 210 G HA2 -0.243 3.718 3.960 0.001 0.000 0.236 210 G HA3 -0.243 3.718 3.960 0.001 0.000 0.236 210 G C 0.153 175.062 174.900 0.015 0.000 0.991 210 G CA 0.003 45.104 45.100 0.001 0.000 0.629 210 G HN 1.080 nan 8.290 nan 0.000 0.517 211 A N 0.192 123.038 122.820 0.043 0.000 3.124 211 A HA 0.643 4.963 4.320 0.001 0.000 0.295 211 A C -0.252 177.392 177.584 0.099 0.000 1.199 211 A CA -0.002 52.082 52.037 0.080 0.000 0.845 211 A CB -0.143 18.924 19.000 0.112 0.000 1.381 211 A HN 0.402 nan 8.150 nan 0.000 0.537 212 N N 0.277 119.037 118.700 0.101 0.000 2.493 212 N HA 0.612 5.353 4.740 0.001 0.000 0.275 212 N C -0.232 175.389 175.510 0.184 0.000 1.186 212 N CA -0.274 52.853 53.050 0.129 0.000 0.978 212 N CB 1.125 39.682 38.487 0.117 0.000 1.184 212 N HN 0.337 nan 8.380 nan 0.000 0.487 213 S N 0.764 116.609 115.700 0.242 0.000 2.532 213 S HA 0.544 5.015 4.470 0.001 0.000 0.299 213 S C -0.899 174.007 174.600 0.511 0.000 1.105 213 S CA -0.576 57.844 58.200 0.366 0.000 1.018 213 S CB 0.937 64.344 63.200 0.347 0.000 1.021 213 S HN 0.409 nan 8.310 nan 0.000 0.483 214 I N 2.873 123.722 120.570 0.465 0.000 2.769 214 I HA 0.673 4.843 4.170 0.001 0.000 0.298 214 I C -1.999 174.139 176.117 0.034 0.000 1.128 214 I CA -0.942 60.530 61.300 0.287 0.000 1.031 214 I CB 1.555 39.684 38.000 0.216 0.000 1.235 214 I HN 0.607 nan 8.210 nan 0.000 0.423 215 F N 6.111 125.737 119.950 -0.540 0.000 2.518 215 F HA 0.714 5.241 4.527 -0.000 0.000 0.323 215 F C -1.143 174.431 175.800 -0.377 0.000 1.129 215 F CA -0.584 57.051 58.000 -0.608 0.000 0.920 215 F CB 1.855 40.078 39.000 -1.296 0.000 1.160 215 F HN 0.365 nan 8.300 nan 0.000 0.440 216 S N 2.399 117.723 115.700 -0.626 0.000 2.595 216 S HA 0.974 5.445 4.470 0.001 0.000 0.281 216 S C -0.606 173.157 174.600 -1.396 0.000 1.117 216 S CA -0.597 56.939 58.200 -1.106 0.000 0.873 216 S CB 2.010 64.924 63.200 -0.476 0.000 1.108 216 S HN 1.093 nan 8.310 nan 0.000 0.477 217 G N 0.865 108.583 108.800 -1.803 0.000 2.703 217 G HA2 0.710 4.670 3.960 0.001 0.000 0.294 217 G HA3 0.710 4.670 3.960 0.001 0.000 0.294 217 G C -1.793 172.671 174.900 -0.727 0.000 1.451 217 G CA -0.746 43.562 45.100 -1.319 0.000 0.869 217 G HN 0.726 nan 8.290 nan 0.000 0.516 218 F N -0.446 119.152 119.950 -0.586 0.000 2.654 218 F HA 0.754 5.280 4.527 -0.001 0.000 0.308 218 F C -1.052 174.596 175.800 -0.253 0.000 1.108 218 F CA -1.654 56.169 58.000 -0.294 0.000 0.957 218 F CB 1.618 40.470 39.000 -0.247 0.000 1.309 218 F HN 0.526 nan 8.300 nan 0.000 0.446 219 L N 3.335 124.521 121.223 -0.062 0.000 2.410 219 L HA 0.337 4.677 4.340 0.001 0.000 0.273 219 L C -0.259 176.430 176.870 -0.302 0.000 1.152 219 L CA 0.198 54.730 54.840 -0.514 0.000 0.855 219 L CB 0.735 42.555 42.059 -0.398 0.000 1.129 219 L HN 0.929 nan 8.230 nan 0.000 0.463 220 L N 4.602 125.551 121.223 -0.458 0.000 2.189 220 L HA 0.275 4.615 4.340 0.001 0.000 0.199 220 L C -0.304 175.957 176.870 -1.016 0.000 1.074 220 L CA 0.443 54.901 54.840 -0.636 0.000 0.783 220 L CB -0.000 41.759 42.059 -0.500 0.000 0.955 220 L HN 0.464 nan 8.230 nan 0.000 0.460 221 F N -0.344 119.524 119.950 -0.137 0.000 2.588 221 F HA 0.379 4.906 4.527 -0.001 0.000 0.318 221 F C -2.530 173.211 175.800 -0.098 0.000 1.155 221 F CA -2.191 55.757 58.000 -0.086 0.000 0.967 221 F CB 1.172 40.145 39.000 -0.044 0.000 1.236 221 F HN -0.249 nan 8.300 nan 0.000 0.455 222 P HA 0.516 nan 4.420 nan 0.000 0.278 222 P C 0.067 177.427 177.300 0.100 0.000 1.238 222 P CA 1.115 64.257 63.100 0.071 0.000 0.794 222 P CB 1.640 33.377 31.700 0.061 0.000 0.955 223 D N -1.647 118.814 120.400 0.101 0.000 2.058 223 D HA 0.252 4.892 4.640 0.001 0.000 0.262 223 D C 0.270 176.631 176.300 0.101 0.000 0.497 223 D CA 0.951 55.004 54.000 0.088 0.000 1.402 223 D CB -1.513 39.327 40.800 0.068 0.000 1.400 223 D HN 0.784 nan 8.370 nan 0.000 0.773 224 M N 0.000 119.665 119.600 0.109 0.000 2.572 224 M HA 0.000 4.480 4.480 0.001 0.000 0.227 224 M CA 0.000 nan 55.300 nan 0.000 0.988 224 M CB 0.000 nan 32.600 nan 0.000 1.302 224 M HN 0.000 nan 8.290 nan 0.000 0.411