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 2wnu_1_E DATA FIRST_RESID 92 DATA SEQUENCE TQKIAFSATR TINVPLRRDQ 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 0.000 174.721 174.700 0.034 0.000 1.109 92 T CA 0.000 62.116 62.100 0.027 0.000 1.349 92 T CB 0.000 68.880 68.868 0.019 0.000 0.612 93 Q N 2.307 122.132 119.800 0.041 0.000 2.503 93 Q HA 0.381 4.715 4.340 -0.010 0.000 0.227 93 Q C -0.424 175.611 176.000 0.058 0.000 1.109 93 Q CA -0.251 55.587 55.803 0.059 0.000 0.922 93 Q CB 0.818 29.601 28.738 0.075 0.000 1.249 93 Q HN 0.506 nan 8.270 nan 0.000 0.530 94 K N 3.102 123.538 120.400 0.059 0.000 2.250 94 K HA 0.394 4.708 4.320 -0.010 0.000 0.280 94 K C -0.626 176.036 176.600 0.103 0.000 1.098 94 K CA 0.027 56.347 56.287 0.055 0.000 0.916 94 K CB 0.615 33.135 32.500 0.033 0.000 1.209 94 K HN 0.451 nan 8.250 nan 0.000 0.461 95 I N 2.534 123.191 120.570 0.145 0.000 2.439 95 I HA 0.488 4.652 4.170 -0.010 0.000 0.283 95 I C -0.659 175.616 176.117 0.264 0.000 1.023 95 I CA -0.596 60.856 61.300 0.252 0.000 1.100 95 I CB 1.849 40.085 38.000 0.394 0.000 1.238 95 I HN 0.588 nan 8.210 nan 0.000 0.445 96 A N 6.336 129.305 122.820 0.249 0.000 2.589 96 A HA 0.907 5.221 4.320 -0.010 0.000 0.296 96 A C -1.403 176.325 177.584 0.240 0.000 1.062 96 A CA -0.494 51.657 52.037 0.190 0.000 0.686 96 A CB 1.528 20.567 19.000 0.066 0.000 1.282 96 A HN 0.671 nan 8.150 nan 0.000 0.404 97 F N -0.578 119.356 119.950 -0.028 0.000 2.608 97 F HA 0.860 5.383 4.527 -0.007 0.000 0.309 97 F C -0.626 175.056 175.800 -0.196 0.000 1.103 97 F CA -0.663 57.282 58.000 -0.092 0.000 0.954 97 F CB 1.768 40.717 39.000 -0.086 0.000 1.267 97 F HN 0.360 nan 8.300 nan 0.000 0.444 98 S N 2.088 117.718 115.700 -0.116 0.000 2.672 98 S HA 0.870 5.334 4.470 -0.010 0.000 0.291 98 S C -1.018 173.570 174.600 -0.020 0.000 1.145 98 S CA -0.507 57.593 58.200 -0.167 0.000 1.013 98 S CB 1.442 64.588 63.200 -0.091 0.000 1.017 98 S HN 1.090 nan 8.310 nan 0.000 0.487 99 A N 2.565 125.367 122.820 -0.029 0.000 2.393 99 A HA 0.848 5.162 4.320 -0.010 0.000 0.306 99 A C 0.014 177.781 177.584 0.305 0.000 1.050 99 A CA -0.806 51.323 52.037 0.155 0.000 0.724 99 A CB 1.124 20.248 19.000 0.207 0.000 1.248 99 A HN 0.684 nan 8.150 nan 0.000 0.424 100 T N -0.592 114.222 114.554 0.433 0.000 2.943 100 T HA 0.653 4.997 4.350 -0.010 0.000 0.284 100 T C 0.012 175.032 174.700 0.533 0.000 1.015 100 T CA -0.741 61.665 62.100 0.509 0.000 1.042 100 T CB 1.198 70.275 68.868 0.349 0.000 1.055 100 T HN 0.755 nan 8.240 nan 0.000 0.500 101 R N 0.981 121.738 120.500 0.428 0.000 2.229 101 R HA 0.414 4.748 4.340 -0.010 0.000 0.328 101 R C 0.894 177.251 176.300 0.095 0.000 1.009 101 R CA -0.165 56.009 56.100 0.124 0.000 0.864 101 R CB 0.654 30.817 30.300 -0.227 0.000 1.085 101 R HN 1.010 nan 8.270 nan 0.000 0.453 102 T N 1.664 116.265 114.554 0.079 0.000 2.959 102 T HA 0.187 4.531 4.350 -0.010 0.000 0.254 102 T C 0.942 175.655 174.700 0.021 0.000 1.003 102 T CA -0.290 61.833 62.100 0.039 0.000 0.950 102 T CB 0.227 69.107 68.868 0.020 0.000 1.090 102 T HN 0.331 nan 8.240 nan 0.000 0.503 103 I N 4.072 124.654 120.570 0.019 0.000 2.919 103 I HA 0.032 4.196 4.170 -0.010 0.000 0.299 103 I C 0.600 176.709 176.117 -0.013 0.000 1.221 103 I CA 0.065 61.365 61.300 0.000 0.000 1.424 103 I CB -0.778 37.215 38.000 -0.013 0.000 1.358 103 I HN 0.381 nan 8.210 nan 0.000 0.551 104 N N 6.537 125.233 118.700 -0.007 0.000 3.301 104 N HA 0.381 5.115 4.740 -0.010 0.000 0.289 104 N C -1.406 174.095 175.510 -0.015 0.000 1.343 104 N CA -0.178 52.866 53.050 -0.009 0.000 1.136 104 N CB 0.228 38.714 38.487 -0.001 0.000 1.402 104 N HN 0.309 nan 8.380 nan 0.000 0.516 105 V N 2.123 122.022 119.914 -0.025 0.000 2.711 105 V HA 0.430 4.545 4.120 -0.010 0.000 0.304 105 V C -2.039 174.033 176.094 -0.037 0.000 1.097 105 V CA -1.430 60.854 62.300 -0.027 0.000 0.906 105 V CB 1.723 33.531 31.823 -0.027 0.000 1.015 105 V HN 0.372 nan 8.190 nan 0.000 0.427 106 P HA 0.296 nan 4.420 nan 0.000 0.269 106 P C -0.783 176.491 177.300 -0.044 0.000 1.217 106 P CA -0.161 62.914 63.100 -0.040 0.000 0.783 106 P CB 0.533 32.211 31.700 -0.036 0.000 0.898 107 L N 0.705 121.900 121.223 -0.048 0.000 2.307 107 L HA 0.661 4.995 4.340 -0.010 0.000 0.282 107 L C 1.157 178.005 176.870 -0.037 0.000 1.051 107 L CA -0.515 54.297 54.840 -0.047 0.000 0.804 107 L CB 0.831 42.856 42.059 -0.057 0.000 1.197 107 L HN 0.363 nan 8.230 nan 0.000 0.431 108 R N 2.317 122.798 120.500 -0.031 0.000 2.536 108 R HA 0.489 4.823 4.340 -0.010 0.000 0.279 108 R C -0.009 176.280 176.300 -0.019 0.000 1.001 108 R CA -0.798 55.288 56.100 -0.024 0.000 1.027 108 R CB 0.526 30.813 30.300 -0.022 0.000 1.096 108 R HN 0.720 nan 8.270 nan 0.000 0.502 109 R N 1.232 121.723 120.500 -0.015 0.000 2.523 109 R HA -0.067 4.267 4.340 -0.010 0.000 0.281 109 R C -0.507 175.791 176.300 -0.002 0.000 0.969 109 R CA 1.541 57.636 56.100 -0.009 0.000 1.093 109 R CB 0.042 30.337 30.300 -0.007 0.000 0.917 109 R HN 0.995 nan 8.270 nan 0.000 0.408 110 D N 0.859 121.262 120.400 0.005 0.000 3.028 110 D HA -0.230 4.404 4.640 -0.010 0.000 0.207 110 D C -0.444 175.874 176.300 0.030 0.000 1.100 110 D CA 1.076 55.089 54.000 0.021 0.000 0.995 110 D CB -0.383 40.427 40.800 0.017 0.000 1.108 110 D HN 0.678 nan 8.370 nan 0.000 0.421 111 Q N 0.737 120.545 119.800 0.013 0.000 2.314 111 Q HA 0.206 4.540 4.340 -0.010 0.000 0.258 111 Q C -0.382 175.636 176.000 0.030 0.000 0.954 111 Q CA 0.235 56.040 55.803 0.004 0.000 0.890 111 Q CB 0.812 29.539 28.738 -0.018 0.000 1.210 111 Q HN -0.062 nan 8.270 nan 0.000 0.410 112 T N 4.916 119.483 114.554 0.022 0.000 2.853 112 T HA 0.161 4.505 4.350 -0.010 0.000 0.298 112 T C 0.224 174.940 174.700 0.026 0.000 0.978 112 T CA 0.041 62.175 62.100 0.057 0.000 1.152 112 T CB -0.058 68.735 68.868 -0.125 0.000 0.914 112 T HN 0.423 nan 8.240 nan 0.000 0.539 113 I N 4.331 124.932 120.570 0.052 0.000 2.421 113 I HA 0.214 4.378 4.170 -0.010 0.000 0.291 113 I C 0.998 177.101 176.117 -0.023 0.000 1.089 113 I CA -0.197 61.066 61.300 -0.062 0.000 1.354 113 I CB 0.243 38.164 38.000 -0.131 0.000 1.413 113 I HN 0.351 nan 8.210 nan 0.000 0.513 114 R N 6.428 126.874 120.500 -0.090 0.000 2.265 114 R HA 0.364 4.698 4.340 -0.010 0.000 0.314 114 R C -1.364 174.893 176.300 -0.071 0.000 1.053 114 R CA -0.430 55.693 56.100 0.038 0.000 0.931 114 R CB 0.609 30.918 30.300 0.016 0.000 1.024 114 R HN 0.366 nan 8.270 nan 0.000 0.457 115 F N 4.674 124.831 119.950 0.345 0.000 2.293 115 F HA 0.144 4.665 4.527 -0.009 0.000 0.370 115 F C 1.095 177.118 175.800 0.371 0.000 1.090 115 F CA -0.664 57.553 58.000 0.361 0.000 1.133 115 F CB 1.311 40.573 39.000 0.437 0.000 1.360 115 F HN 0.633 nan 8.300 nan 0.000 0.489 116 D N 0.345 120.957 120.400 0.353 0.000 2.289 116 D HA -0.140 4.494 4.640 -0.010 0.000 0.207 116 D C 0.363 176.844 176.300 0.302 0.000 0.966 116 D CA 0.682 54.844 54.000 0.271 0.000 0.868 116 D CB 0.002 40.901 40.800 0.165 0.000 0.943 116 D HN 0.408 nan 8.370 nan 0.000 0.514 117 H N 1.455 120.668 119.070 0.238 0.000 2.581 117 H HA 0.318 4.868 4.556 -0.011 0.000 0.308 117 H C -0.893 174.564 175.328 0.215 0.000 1.040 117 H CA -0.632 55.530 56.048 0.191 0.000 1.231 117 H CB 1.697 31.551 29.762 0.153 0.000 1.396 117 H HN -0.097 nan 8.280 nan 0.000 0.467 118 V N 7.061 126.889 119.914 -0.143 0.000 2.432 118 V HA 0.153 4.267 4.120 -0.010 0.000 0.271 118 V C 0.500 176.477 176.094 -0.194 0.000 1.046 118 V CA 0.047 62.321 62.300 -0.043 0.000 0.945 118 V CB 0.420 32.302 31.823 0.097 0.000 0.992 118 V HN 0.844 nan 8.190 nan 0.000 0.471 119 I N 4.502 125.045 120.570 -0.044 0.000 2.556 119 I HA 0.130 4.294 4.170 -0.010 0.000 0.251 119 I C 0.767 176.891 176.117 0.010 0.000 1.105 119 I CA 0.835 62.130 61.300 -0.008 0.000 1.436 119 I CB 0.209 38.246 38.000 0.061 0.000 1.139 119 I HN 0.701 nan 8.210 nan 0.000 0.438 120 T N 0.348 114.924 114.554 0.036 0.000 2.933 120 T HA 0.349 4.693 4.350 -0.010 0.000 0.305 120 T C -0.618 174.157 174.700 0.125 0.000 1.092 120 T CA -0.436 61.696 62.100 0.054 0.000 1.008 120 T CB 1.937 70.819 68.868 0.023 0.000 1.102 120 T HN -0.049 nan 8.240 nan 0.000 0.469 121 N N 2.128 120.911 118.700 0.139 0.000 2.658 121 N HA 0.170 4.904 4.740 -0.010 0.000 0.238 121 N C -0.887 174.720 175.510 0.161 0.000 1.495 121 N CA -0.243 52.930 53.050 0.206 0.000 0.883 121 N CB 0.187 38.798 38.487 0.206 0.000 1.463 121 N HN 0.617 nan 8.380 nan 0.000 0.531 122 M N 0.901 120.590 119.600 0.149 0.000 2.269 122 M HA 0.090 4.564 4.480 -0.010 0.000 0.350 122 M C 1.131 177.520 176.300 0.149 0.000 1.429 122 M CA 0.653 56.026 55.300 0.120 0.000 1.063 122 M CB 0.147 32.803 32.600 0.094 0.000 1.841 122 M HN 0.428 nan 8.290 nan 0.000 0.455 123 N N 1.774 120.541 118.700 0.111 0.000 2.980 123 N HA -0.216 4.518 4.740 -0.010 0.000 0.219 123 N C -0.088 175.472 175.510 0.083 0.000 0.883 123 N CA 0.828 53.940 53.050 0.103 0.000 1.018 123 N CB -0.492 38.078 38.487 0.138 0.000 1.041 123 N HN 0.926 nan 8.380 nan 0.000 0.592 124 N N 0.617 119.373 118.700 0.093 0.000 2.725 124 N HA -0.174 4.560 4.740 -0.010 0.000 0.251 124 N C -0.207 175.305 175.510 0.004 0.000 1.031 124 N CA 1.347 54.431 53.050 0.057 0.000 0.720 124 N CB -1.079 37.423 38.487 0.025 0.000 0.930 124 N HN 0.449 nan 8.380 nan 0.000 0.543 125 N N -0.845 117.876 118.700 0.035 0.000 2.373 125 N HA 0.035 4.769 4.740 -0.010 0.000 0.181 125 N C -0.333 175.038 175.510 -0.230 0.000 1.082 125 N CA 0.228 53.193 53.050 -0.143 0.000 0.885 125 N CB 0.039 38.451 38.487 -0.124 0.000 0.977 125 N HN 0.558 nan 8.380 nan 0.000 0.462 126 Y N 1.305 121.474 120.300 -0.218 0.000 2.342 126 Y HA 0.392 4.936 4.550 -0.008 0.000 0.334 126 Y C -0.438 175.351 175.900 -0.185 0.000 1.067 126 Y CA -1.179 56.702 58.100 -0.366 0.000 1.128 126 Y CB 1.050 39.030 38.460 -0.800 0.000 1.200 126 Y HN -0.189 nan 8.280 nan 0.000 0.464 127 E N 8.649 128.303 120.200 -0.910 0.000 2.073 127 E HA 0.368 4.712 4.350 -0.010 0.000 0.269 127 E C -2.255 173.837 176.600 -0.846 0.000 0.917 127 E CA -3.009 52.999 56.400 -0.653 0.000 0.757 127 E CB 1.252 30.722 29.700 -0.382 0.000 1.111 127 E HN 0.409 nan 8.360 nan 0.000 0.410 128 P HA -0.155 nan 4.420 nan 0.000 0.222 128 P C 0.745 178.013 177.300 -0.055 0.000 1.147 128 P CA 0.921 63.959 63.100 -0.103 0.000 0.790 128 P CB 0.371 32.129 31.700 0.096 0.000 0.780 129 R N 0.243 120.676 120.500 -0.111 0.000 2.090 129 R HA -0.035 4.299 4.340 -0.010 0.000 0.228 129 R C 2.583 178.832 176.300 -0.086 0.000 1.110 129 R CA 1.958 58.014 56.100 -0.073 0.000 0.973 129 R CB -0.424 29.828 30.300 -0.081 0.000 0.869 129 R HN 0.359 nan 8.270 nan 0.000 0.440 130 S N -1.868 113.745 115.700 -0.145 0.000 2.460 130 S HA 0.156 4.620 4.470 -0.010 0.000 0.226 130 S C 1.480 176.036 174.600 -0.074 0.000 1.057 130 S CA 0.532 58.649 58.200 -0.139 0.000 0.948 130 S CB 0.925 64.008 63.200 -0.195 0.000 0.822 130 S HN 0.418 nan 8.310 nan 0.000 0.512 131 G N 1.190 109.947 108.800 -0.071 0.000 2.159 131 G HA2 -0.178 3.776 3.960 -0.010 0.000 0.227 131 G HA3 -0.178 3.776 3.960 -0.010 0.000 0.227 131 G C -0.207 174.943 174.900 0.417 0.000 0.986 131 G CA -0.006 45.263 45.100 0.282 0.000 0.651 131 G HN 0.596 nan 8.290 nan 0.000 0.523 132 K N -0.199 120.219 120.400 0.030 0.000 2.138 132 K HA 0.628 4.942 4.320 -0.010 0.000 0.263 132 K C -0.769 175.884 176.600 0.088 0.000 0.965 132 K CA -0.906 55.474 56.287 0.154 0.000 0.868 132 K CB 1.791 34.240 32.500 -0.086 0.000 1.083 132 K HN 0.141 nan 8.250 nan 0.000 0.443 133 F N 1.355 121.377 119.950 0.119 0.000 2.408 133 F HA 0.270 4.792 4.527 -0.008 0.000 0.344 133 F C -0.570 175.217 175.800 -0.021 0.000 1.112 133 F CA -0.072 57.898 58.000 -0.050 0.000 1.096 133 F CB 1.370 40.353 39.000 -0.029 0.000 1.129 133 F HN 0.298 nan 8.300 nan 0.000 0.486 134 T N 6.275 120.320 114.554 -0.847 0.000 2.815 134 T HA 0.168 4.512 4.350 -0.010 0.000 0.289 134 T C -0.899 173.269 174.700 -0.886 0.000 1.000 134 T CA -0.440 61.285 62.100 -0.624 0.000 0.958 134 T CB 0.587 69.260 68.868 -0.324 0.000 0.944 134 T HN 0.857 nan 8.240 nan 0.000 0.442 135 C N 4.725 123.684 119.300 -0.568 0.000 2.633 135 C HA 0.212 4.666 4.460 -0.010 0.000 0.415 135 C C 1.567 176.480 174.990 -0.128 0.000 1.393 135 C CA 0.244 59.096 59.018 -0.276 0.000 1.700 135 C CB -0.979 26.787 27.740 0.045 0.000 2.541 135 C HN 0.983 nan 8.230 nan 0.000 0.603 136 K N 3.111 123.481 120.400 -0.050 0.000 2.262 136 K HA 0.166 4.480 4.320 -0.010 0.000 0.200 136 K C -0.027 176.630 176.600 0.096 0.000 1.058 136 K CA 0.594 56.889 56.287 0.014 0.000 0.974 136 K CB 0.338 32.844 32.500 0.010 0.000 0.910 136 K HN 0.541 nan 8.250 nan 0.000 0.484 137 V N 5.304 125.331 119.914 0.187 0.000 2.304 137 V HA 0.187 4.301 4.120 -0.010 0.000 0.269 137 V C -2.359 173.918 176.094 0.306 0.000 1.036 137 V CA -2.077 60.354 62.300 0.217 0.000 0.840 137 V CB 0.768 32.723 31.823 0.220 0.000 1.036 137 V HN 0.118 nan 8.190 nan 0.000 0.466 138 P HA 0.373 nan 4.420 nan 0.000 0.267 138 P C 0.377 177.823 177.300 0.242 0.000 1.201 138 P CA 0.780 64.030 63.100 0.249 0.000 0.775 138 P CB 0.993 32.788 31.700 0.158 0.000 0.854 139 G N 0.457 109.418 108.800 0.268 0.000 2.340 139 G HA2 0.147 4.101 3.960 -0.010 0.000 0.282 139 G HA3 0.147 4.101 3.960 -0.010 0.000 0.282 139 G C -1.847 173.146 174.900 0.156 0.000 1.312 139 G CA -0.928 44.263 45.100 0.152 0.000 0.942 139 G HN 0.446 nan 8.290 nan 0.000 0.495 140 L N 0.560 121.799 121.223 0.027 0.000 2.276 140 L HA 0.664 4.999 4.340 -0.010 0.000 0.286 140 L C -0.735 175.984 176.870 -0.252 0.000 1.061 140 L CA -0.560 54.310 54.840 0.050 0.000 0.807 140 L CB 0.949 43.127 42.059 0.199 0.000 1.177 140 L HN 0.513 nan 8.230 nan 0.000 0.429 141 Y N 1.801 122.073 120.300 -0.048 0.000 2.499 141 Y HA 0.404 4.949 4.550 -0.010 0.000 0.347 141 Y C -0.717 174.943 175.900 -0.399 0.000 0.987 141 Y CA -0.639 57.265 58.100 -0.327 0.000 1.044 141 Y CB 1.966 40.164 38.460 -0.437 0.000 1.245 141 Y HN 0.342 nan 8.280 nan 0.000 0.461 142 Y N 3.162 122.986 120.300 -0.793 0.000 2.331 142 Y HA 0.601 5.146 4.550 -0.008 0.000 0.338 142 Y C -1.793 173.509 175.900 -0.996 0.000 0.992 142 Y CA -1.772 55.841 58.100 -0.811 0.000 1.121 142 Y CB 0.494 38.347 38.460 -1.013 0.000 1.184 142 Y HN 0.471 nan 8.280 nan 0.000 0.469 143 F N 3.437 122.865 119.950 -0.870 0.000 2.508 143 F HA 0.661 5.183 4.527 -0.009 0.000 0.325 143 F C 0.226 175.554 175.800 -0.786 0.000 1.090 143 F CA -0.579 57.029 58.000 -0.653 0.000 0.945 143 F CB 2.458 41.337 39.000 -0.201 0.000 1.156 143 F HN 0.434 nan 8.300 nan 0.000 0.463 144 T N 2.118 116.500 114.554 -0.287 0.000 2.840 144 T HA 0.634 4.978 4.350 -0.010 0.000 0.317 144 T C -2.037 172.649 174.700 -0.024 0.000 1.401 144 T CA -0.564 61.352 62.100 -0.307 0.000 1.028 144 T CB 1.231 69.838 68.868 -0.434 0.000 1.317 144 T HN 0.588 nan 8.240 nan 0.000 0.495 145 Y N 0.371 120.495 120.300 -0.293 0.000 2.624 145 Y HA 0.752 5.297 4.550 -0.008 0.000 0.334 145 Y C -1.554 174.072 175.900 -0.458 0.000 1.155 145 Y CA -1.147 56.815 58.100 -0.231 0.000 1.046 145 Y CB 1.191 39.564 38.460 -0.145 0.000 1.316 145 Y HN 0.666 nan 8.280 nan 0.000 0.457 146 H N 1.691 120.812 119.070 0.084 0.000 2.689 146 H HA 0.793 5.342 4.556 -0.010 0.000 0.346 146 H C -1.284 174.202 175.328 0.262 0.000 1.037 146 H CA -0.688 55.387 56.048 0.045 0.000 1.234 146 H CB 2.081 31.848 29.762 0.010 0.000 1.572 146 H HN 0.994 nan 8.280 nan 0.000 0.524 147 A N 2.893 125.937 122.820 0.373 0.000 2.304 147 A HA 0.472 4.786 4.320 -0.010 0.000 0.314 147 A C -0.119 177.599 177.584 0.222 0.000 1.187 147 A CA -0.683 51.555 52.037 0.334 0.000 0.810 147 A CB 0.877 20.087 19.000 0.350 0.000 1.183 147 A HN 0.589 nan 8.150 nan 0.000 0.487 148 S N 1.172 116.986 115.700 0.190 0.000 2.565 148 S HA 0.626 5.090 4.470 -0.010 0.000 0.274 148 S C 0.423 175.084 174.600 0.101 0.000 1.309 148 S CA -0.040 58.249 58.200 0.149 0.000 1.043 148 S CB 1.032 64.325 63.200 0.155 0.000 0.939 148 S HN 1.227 nan 8.310 nan 0.000 0.504 149 S N 1.335 117.069 115.700 0.057 0.000 2.596 149 S HA 0.579 5.043 4.470 -0.010 0.000 0.270 149 S C -0.157 174.318 174.600 -0.209 0.000 1.155 149 S CA -0.841 57.336 58.200 -0.040 0.000 0.827 149 S CB 1.584 64.783 63.200 -0.001 0.000 1.130 149 S HN 0.709 nan 8.310 nan 0.000 0.467 150 R N 0.267 120.571 120.500 -0.327 0.000 2.469 150 R HA 0.409 4.743 4.340 -0.010 0.000 0.250 150 R C 0.766 176.849 176.300 -0.362 0.000 0.909 150 R CA 0.634 56.361 56.100 -0.622 0.000 1.050 150 R CB 0.535 30.421 30.300 -0.690 0.000 1.256 150 R HN 0.802 nan 8.270 nan 0.000 0.550 151 G N -0.379 108.291 108.800 -0.217 0.000 2.772 151 G HA2 0.146 4.100 3.960 -0.010 0.000 0.284 151 G HA3 0.146 4.100 3.960 -0.010 0.000 0.284 151 G C -1.464 173.362 174.900 -0.123 0.000 1.217 151 G CA -0.755 44.249 45.100 -0.160 0.000 0.831 151 G HN 0.050 nan 8.290 nan 0.000 0.523 152 N N 0.188 118.770 118.700 -0.196 0.000 2.513 152 N HA 0.485 5.219 4.740 -0.010 0.000 0.268 152 N C -0.868 174.561 175.510 -0.135 0.000 1.180 152 N CA 0.033 52.904 53.050 -0.299 0.000 0.948 152 N CB 1.576 39.601 38.487 -0.771 0.000 1.083 152 N HN 0.449 nan 8.380 nan 0.000 0.455 153 L N 2.511 123.748 121.223 0.022 0.000 2.438 153 L HA 0.500 4.834 4.340 -0.010 0.000 0.270 153 L C -1.530 175.449 176.870 0.180 0.000 0.972 153 L CA -0.415 54.472 54.840 0.078 0.000 0.831 153 L CB 1.287 43.395 42.059 0.082 0.000 1.273 153 L HN 0.545 nan 8.230 nan 0.000 0.405 154 c N 3.915 122.598 118.600 0.138 0.000 2.408 154 c HA 0.824 5.388 4.570 -0.010 0.000 0.321 154 c C -0.300 173.837 174.090 0.078 0.000 1.245 154 c CA -0.930 55.487 56.329 0.146 0.000 1.523 154 c CB 1.481 44.075 42.510 0.141 0.000 2.178 154 c HN 0.663 nan 8.230 nan 0.000 0.488 155 V N 4.435 124.401 119.914 0.085 0.000 2.680 155 V HA 0.593 4.707 4.120 -0.010 0.000 0.309 155 V C -1.113 174.973 176.094 -0.013 0.000 1.052 155 V CA -0.328 61.971 62.300 -0.001 0.000 0.908 155 V CB 1.982 33.739 31.823 -0.110 0.000 1.001 155 V HN 0.916 nan 8.190 nan 0.000 0.431 156 N N 4.603 123.258 118.700 -0.075 0.000 2.419 156 N HA 0.420 5.154 4.740 -0.010 0.000 0.277 156 N C -0.823 174.581 175.510 -0.177 0.000 1.006 156 N CA -0.303 52.675 53.050 -0.119 0.000 0.923 156 N CB 1.827 40.245 38.487 -0.116 0.000 1.140 156 N HN 0.625 nan 8.380 nan 0.000 0.488 157 L N 3.430 124.551 121.223 -0.171 0.000 2.281 157 L HA 0.415 4.749 4.340 -0.010 0.000 0.285 157 L C -0.613 176.070 176.870 -0.312 0.000 1.074 157 L CA 0.100 54.814 54.840 -0.210 0.000 0.817 157 L CB 0.214 42.241 42.059 -0.054 0.000 1.168 157 L HN 0.365 nan 8.230 nan 0.000 0.434 158 M N 5.933 125.214 119.600 -0.533 0.000 2.436 158 M HA 0.537 5.011 4.480 -0.010 0.000 0.331 158 M C -0.444 175.533 176.300 -0.540 0.000 1.135 158 M CA -0.369 54.531 55.300 -0.666 0.000 0.987 158 M CB 1.737 33.552 32.600 -1.308 0.000 1.687 158 M HN 0.656 nan 8.290 nan 0.000 0.445 159 R N 0.348 120.672 120.500 -0.294 0.000 2.771 159 R HA 0.836 5.170 4.340 -0.010 0.000 0.274 159 R C -1.013 175.270 176.300 -0.029 0.000 0.987 159 R CA -0.258 55.766 56.100 -0.127 0.000 0.908 159 R CB 2.382 32.638 30.300 -0.074 0.000 1.213 159 R HN 0.948 nan 8.270 nan 0.000 0.468 160 G N 2.019 110.844 108.800 0.042 0.000 2.329 160 G HA2 0.031 3.985 3.960 -0.010 0.000 0.308 160 G HA3 0.031 3.985 3.960 -0.010 0.000 0.308 160 G C -0.562 174.384 174.900 0.078 0.000 1.587 160 G CA -0.740 44.396 45.100 0.059 0.000 0.978 160 G HN 0.602 nan 8.290 nan 0.000 0.685 161 R N -0.124 120.408 120.500 0.053 0.000 2.054 161 R HA 0.086 4.420 4.340 -0.010 0.000 0.223 161 R C 1.851 178.172 176.300 0.035 0.000 1.176 161 R CA 1.272 57.396 56.100 0.039 0.000 0.934 161 R CB -0.076 30.241 30.300 0.028 0.000 0.828 161 R HN 0.498 nan 8.270 nan 0.000 0.441 162 E N 0.130 120.347 120.200 0.029 0.000 2.166 162 E HA 0.061 4.405 4.350 -0.010 0.000 0.192 162 E C 0.277 176.896 176.600 0.030 0.000 0.967 162 E CA 0.349 56.762 56.400 0.021 0.000 0.840 162 E CB 0.434 30.141 29.700 0.012 0.000 0.795 162 E HN 0.052 nan 8.360 nan 0.000 0.470 163 R N 0.352 120.875 120.500 0.038 0.000 2.439 163 R HA 0.524 4.858 4.340 -0.010 0.000 0.310 163 R C -1.069 175.268 176.300 0.063 0.000 0.955 163 R CA -0.338 55.789 56.100 0.045 0.000 0.853 163 R CB 1.494 31.811 30.300 0.028 0.000 1.171 163 R HN -0.053 nan 8.270 nan 0.000 0.449 164 A N 3.977 126.861 122.820 0.105 0.000 2.401 164 A HA 0.284 4.598 4.320 -0.010 0.000 0.259 164 A C -0.571 177.028 177.584 0.026 0.000 1.103 164 A CA -0.146 51.955 52.037 0.108 0.000 0.789 164 A CB 0.676 19.850 19.000 0.290 0.000 1.035 164 A HN 0.783 nan 8.150 nan 0.000 0.491 165 Q N 0.764 120.546 119.800 -0.031 0.000 2.375 165 Q HA 0.364 4.698 4.340 -0.010 0.000 0.271 165 Q C -0.715 175.221 176.000 -0.106 0.000 1.074 165 Q CA -0.873 54.900 55.803 -0.051 0.000 0.808 165 Q CB 2.414 31.133 28.738 -0.031 0.000 1.327 165 Q HN 0.801 nan 8.270 nan 0.000 0.441 166 K N 0.647 120.983 120.400 -0.107 0.000 2.322 166 K HA 0.188 4.502 4.320 -0.010 0.000 0.283 166 K C -0.110 176.418 176.600 -0.120 0.000 1.042 166 K CA -0.322 55.881 56.287 -0.140 0.000 0.958 166 K CB 0.884 33.308 32.500 -0.127 0.000 0.984 166 K HN 0.332 nan 8.250 nan 0.000 0.473 167 V N 2.570 122.401 119.914 -0.138 0.000 2.374 167 V HA -0.051 4.063 4.120 -0.010 0.000 0.241 167 V C 0.893 176.904 176.094 -0.139 0.000 1.034 167 V CA 1.024 63.259 62.300 -0.109 0.000 1.037 167 V CB 0.093 31.865 31.823 -0.086 0.000 0.682 167 V HN 0.821 nan 8.190 nan 0.000 0.463 168 V N -3.572 116.218 119.914 -0.207 0.000 3.181 168 V HA 0.733 4.847 4.120 -0.010 0.000 0.308 168 V C -0.794 175.074 176.094 -0.376 0.000 1.214 168 V CA -0.441 61.659 62.300 -0.334 0.000 1.053 168 V CB 1.735 33.238 31.823 -0.533 0.000 1.069 168 V HN 0.117 nan 8.190 nan 0.000 0.441 169 T N 2.197 116.499 114.554 -0.419 0.000 2.824 169 T HA 0.751 5.095 4.350 -0.010 0.000 0.282 169 T C -1.253 173.210 174.700 -0.396 0.000 0.993 169 T CA 0.084 62.003 62.100 -0.302 0.000 0.967 169 T CB 1.017 69.800 68.868 -0.142 0.000 0.960 169 T HN 0.496 nan 8.240 nan 0.000 0.441 170 F N 1.678 121.657 119.950 0.048 0.000 2.426 170 F HA 0.519 5.041 4.527 -0.008 0.000 0.348 170 F C 0.222 176.075 175.800 0.089 0.000 1.124 170 F CA -0.919 57.130 58.000 0.080 0.000 1.008 170 F CB 0.952 40.050 39.000 0.162 0.000 1.139 170 F HN 0.439 nan 8.300 nan 0.000 0.452 171 c N 2.511 121.252 118.600 0.235 0.000 2.417 171 c HA 0.603 5.167 4.570 -0.010 0.000 0.324 171 c C -0.776 173.409 174.090 0.159 0.000 1.240 171 c CA -0.700 55.741 56.329 0.188 0.000 1.632 171 c CB 1.267 43.821 42.510 0.074 0.000 2.241 171 c HN 0.701 nan 8.230 nan 0.000 0.499 172 D N 1.604 122.151 120.400 0.246 0.000 2.602 172 D HA 0.321 4.955 4.640 -0.010 0.000 0.245 172 D C -1.385 175.146 176.300 0.385 0.000 1.325 172 D CA -0.235 53.895 54.000 0.216 0.000 0.952 172 D CB 0.896 41.795 40.800 0.164 0.000 1.317 172 D HN 0.392 nan 8.370 nan 0.000 0.577 173 Y N 0.826 121.163 120.300 0.061 0.000 2.335 173 Y HA 0.688 5.232 4.550 -0.010 0.000 0.323 173 Y C 0.537 176.475 175.900 0.064 0.000 1.224 173 Y CA -1.450 56.686 58.100 0.059 0.000 1.241 173 Y CB 1.829 40.325 38.460 0.059 0.000 1.235 173 Y HN 0.391 nan 8.280 nan 0.000 0.492 174 A N 2.744 125.668 122.820 0.174 0.000 2.459 174 A HA 0.529 4.843 4.320 -0.010 0.000 0.296 174 A C -2.345 175.308 177.584 0.115 0.000 1.039 174 A CA -0.638 51.476 52.037 0.127 0.000 0.698 174 A CB 0.791 19.828 19.000 0.061 0.000 1.261 174 A HN 0.641 nan 8.150 nan 0.000 0.405 175 Y N 2.713 123.025 120.300 0.020 0.000 2.402 175 Y HA 0.415 4.959 4.550 -0.010 0.000 0.332 175 Y C 0.666 176.571 175.900 0.009 0.000 0.960 175 Y CA 0.031 58.133 58.100 0.003 0.000 1.228 175 Y CB 0.830 39.305 38.460 0.024 0.000 1.120 175 Y HN 0.959 nan 8.280 nan 0.000 0.491 176 N N 3.069 121.578 118.700 -0.317 0.000 2.705 176 N HA -0.247 4.487 4.740 -0.010 0.000 0.255 176 N C -1.123 174.381 175.510 -0.010 0.000 1.008 176 N CA 1.649 54.568 53.050 -0.218 0.000 0.742 176 N CB -0.613 37.690 38.487 -0.307 0.000 0.906 176 N HN 0.841 nan 8.380 nan 0.000 0.541 177 T N -0.813 113.750 114.554 0.016 0.000 2.718 177 T HA 0.598 4.942 4.350 -0.010 0.000 0.306 177 T C -1.778 172.996 174.700 0.124 0.000 1.485 177 T CA -0.623 61.570 62.100 0.154 0.000 0.997 177 T CB 0.321 69.276 68.868 0.145 0.000 1.504 177 T HN 0.053 nan 8.240 nan 0.000 0.497 178 F N 2.295 122.259 119.950 0.023 0.000 2.443 178 F HA 0.640 5.161 4.527 -0.011 0.000 0.335 178 F C 0.502 176.327 175.800 0.041 0.000 1.104 178 F CA -0.458 57.558 58.000 0.027 0.000 1.013 178 F CB 1.936 40.949 39.000 0.021 0.000 1.136 178 F HN 0.627 nan 8.300 nan 0.000 0.470 179 Q N 1.085 120.983 119.800 0.164 0.000 2.451 179 Q HA 0.825 5.159 4.340 -0.010 0.000 0.281 179 Q C -2.108 173.969 176.000 0.129 0.000 1.099 179 Q CA -1.208 54.673 55.803 0.130 0.000 0.806 179 Q CB 2.795 31.592 28.738 0.099 0.000 1.419 179 Q HN 0.487 nan 8.270 nan 0.000 0.427 180 V N 0.813 120.797 119.914 0.116 0.000 2.588 180 V HA 0.719 4.833 4.120 -0.010 0.000 0.304 180 V C -1.251 174.905 176.094 0.104 0.000 1.042 180 V CA 0.032 62.403 62.300 0.118 0.000 0.877 180 V CB 1.927 33.814 31.823 0.108 0.000 0.996 180 V HN 0.989 nan 8.190 nan 0.000 0.425 181 T N 3.922 118.543 114.554 0.111 0.000 2.907 181 T HA 0.731 5.075 4.350 -0.010 0.000 0.290 181 T C -0.810 173.849 174.700 -0.067 0.000 1.066 181 T CA -0.071 62.060 62.100 0.052 0.000 1.012 181 T CB 1.961 70.882 68.868 0.087 0.000 1.184 181 T HN 0.990 nan 8.240 nan 0.000 0.522 182 T N -0.061 114.318 114.554 -0.291 0.000 2.894 182 T HA 0.746 5.090 4.350 -0.010 0.000 0.309 182 T C -0.816 173.249 174.700 -1.057 0.000 1.208 182 T CA -0.064 61.582 62.100 -0.757 0.000 1.016 182 T CB 1.308 69.849 68.868 -0.545 0.000 1.192 182 T HN 1.010 nan 8.240 nan 0.000 0.491 183 G N -0.020 107.798 108.800 -1.637 0.000 2.690 183 G HA2 0.780 4.734 3.960 -0.010 0.000 0.291 183 G HA3 0.780 4.734 3.960 -0.010 0.000 0.291 183 G C -0.705 173.681 174.900 -0.857 0.000 1.403 183 G CA -0.298 43.821 45.100 -1.634 0.000 0.864 183 G HN 1.048 nan 8.290 nan 0.000 0.480 184 G N -1.187 107.363 108.800 -0.417 0.000 2.667 184 G HA2 0.662 4.616 3.960 -0.010 0.000 0.294 184 G HA3 0.662 4.616 3.960 -0.010 0.000 0.294 184 G C -1.764 173.193 174.900 0.094 0.000 1.467 184 G CA -0.603 44.391 45.100 -0.177 0.000 0.852 184 G HN 1.011 nan 8.290 nan 0.000 0.521 185 M N 1.101 120.710 119.600 0.014 0.000 2.333 185 M HA 0.470 4.944 4.480 -0.010 0.000 0.286 185 M C -1.390 175.037 176.300 0.212 0.000 1.113 185 M CA -0.466 54.942 55.300 0.181 0.000 0.959 185 M CB 2.100 34.816 32.600 0.192 0.000 1.776 185 M HN 0.465 nan 8.290 nan 0.000 0.492 186 V N 5.929 126.014 119.914 0.285 0.000 2.432 186 V HA 0.517 4.631 4.120 -0.010 0.000 0.271 186 V C -0.512 175.710 176.094 0.213 0.000 1.046 186 V CA -0.281 62.169 62.300 0.250 0.000 0.945 186 V CB 0.715 32.655 31.823 0.195 0.000 0.992 186 V HN 0.765 nan 8.190 nan 0.000 0.471 187 L N 4.876 126.252 121.223 0.255 0.000 2.386 187 L HA 0.560 4.894 4.340 -0.010 0.000 0.271 187 L C -0.102 176.935 176.870 0.278 0.000 0.993 187 L CA -0.684 54.312 54.840 0.260 0.000 0.819 187 L CB 2.100 44.343 42.059 0.308 0.000 1.294 187 L HN 0.505 nan 8.230 nan 0.000 0.414 188 K N 2.644 123.174 120.400 0.217 0.000 2.297 188 K HA 0.516 4.830 4.320 -0.010 0.000 0.286 188 K C -1.295 175.453 176.600 0.248 0.000 1.053 188 K CA -0.437 55.982 56.287 0.221 0.000 0.940 188 K CB 0.709 33.301 32.500 0.153 0.000 1.019 188 K HN 0.291 nan 8.250 nan 0.000 0.475 189 L N 3.722 125.139 121.223 0.323 0.000 2.365 189 L HA 0.382 4.716 4.340 -0.010 0.000 0.273 189 L C -0.538 176.480 176.870 0.247 0.000 1.000 189 L CA -0.322 54.700 54.840 0.304 0.000 0.819 189 L CB 1.872 44.166 42.059 0.392 0.000 1.284 189 L HN 0.731 nan 8.230 nan 0.000 0.418 190 E N 1.060 121.363 120.200 0.173 0.000 2.248 190 E HA 0.324 4.668 4.350 -0.010 0.000 0.272 190 E C -0.790 175.880 176.600 0.118 0.000 1.008 190 E CA -0.752 55.729 56.400 0.134 0.000 0.856 190 E CB 1.190 30.946 29.700 0.094 0.000 1.120 190 E HN 0.500 nan 8.360 nan 0.000 0.397 191 Q N 0.619 120.477 119.800 0.097 0.000 2.286 191 Q HA 0.061 4.395 4.340 -0.010 0.000 0.290 191 Q C 0.620 176.641 176.000 0.035 0.000 1.049 191 Q CA 1.219 57.060 55.803 0.065 0.000 0.923 191 Q CB 0.110 28.881 28.738 0.055 0.000 1.183 191 Q HN 0.785 nan 8.270 nan 0.000 0.383 192 G N 2.970 111.772 108.800 0.003 0.000 2.217 192 G HA2 -0.268 3.686 3.960 -0.010 0.000 0.246 192 G HA3 -0.268 3.686 3.960 -0.010 0.000 0.246 192 G C -0.260 174.637 174.900 -0.005 0.000 0.990 192 G CA 0.183 45.275 45.100 -0.013 0.000 0.627 192 G HN 0.658 nan 8.290 nan 0.000 0.522 193 E N 1.392 121.606 120.200 0.023 0.000 2.316 193 E HA 0.404 4.748 4.350 -0.010 0.000 0.275 193 E C 0.099 176.730 176.600 0.051 0.000 1.029 193 E CA -0.042 56.389 56.400 0.051 0.000 0.871 193 E CB 0.366 30.116 29.700 0.084 0.000 1.022 193 E HN 0.643 nan 8.360 nan 0.000 0.418 194 N N 0.662 119.417 118.700 0.091 0.000 2.430 194 N HA 0.474 5.208 4.740 -0.010 0.000 0.298 194 N C -1.294 174.353 175.510 0.229 0.000 1.130 194 N CA -0.770 52.374 53.050 0.157 0.000 0.894 194 N CB 1.497 40.071 38.487 0.144 0.000 1.209 194 N HN 0.036 nan 8.380 nan 0.000 0.503 195 V N 1.091 121.169 119.914 0.273 0.000 2.588 195 V HA 0.727 4.841 4.120 -0.010 0.000 0.304 195 V C -1.006 175.296 176.094 0.347 0.000 1.042 195 V CA -0.661 61.658 62.300 0.033 0.000 0.877 195 V CB 0.206 31.690 31.823 -0.565 0.000 0.996 195 V HN 0.813 nan 8.190 nan 0.000 0.425 196 F N 2.638 122.630 119.950 0.070 0.000 2.741 196 F HA 0.816 5.337 4.527 -0.010 0.000 0.313 196 F C -1.552 174.181 175.800 -0.112 0.000 1.153 196 F CA -1.439 56.636 58.000 0.125 0.000 0.931 196 F CB 1.479 40.562 39.000 0.138 0.000 1.335 196 F HN 0.225 nan 8.300 nan 0.000 0.460 197 L N 1.966 123.131 121.223 -0.096 0.000 2.309 197 L HA 0.563 4.897 4.340 -0.010 0.000 0.282 197 L C -0.655 176.228 176.870 0.022 0.000 1.036 197 L CA -0.643 54.060 54.840 -0.228 0.000 0.806 197 L CB 1.758 43.559 42.059 -0.430 0.000 1.220 197 L HN 0.757 nan 8.230 nan 0.000 0.429 198 Q N 2.432 122.206 119.800 -0.044 0.000 2.321 198 Q HA 0.651 4.985 4.340 -0.010 0.000 0.270 198 Q C -0.906 175.086 176.000 -0.015 0.000 1.032 198 Q CA -0.696 55.133 55.803 0.043 0.000 0.784 198 Q CB 2.249 31.028 28.738 0.068 0.000 1.264 198 Q HN 0.773 nan 8.270 nan 0.000 0.448 199 A N 2.504 125.320 122.820 -0.006 0.000 2.386 199 A HA 0.522 4.836 4.320 -0.010 0.000 0.246 199 A C 0.305 177.883 177.584 -0.010 0.000 1.089 199 A CA 0.497 52.522 52.037 -0.021 0.000 0.790 199 A CB 0.433 19.416 19.000 -0.028 0.000 1.042 199 A HN 0.903 nan 8.150 nan 0.000 0.497 200 T N -2.482 112.066 114.554 -0.009 0.000 2.633 200 T HA 0.400 4.744 4.350 -0.010 0.000 0.262 200 T C 0.773 175.470 174.700 -0.006 0.000 0.920 200 T CA 0.422 62.521 62.100 -0.002 0.000 1.062 200 T CB 0.299 69.174 68.868 0.011 0.000 1.390 200 T HN 0.466 nan 8.240 nan 0.000 0.549 201 D N 0.814 121.213 120.400 -0.001 0.000 2.133 201 D HA -0.104 4.530 4.640 -0.010 0.000 0.192 201 D C 0.197 176.483 176.300 -0.024 0.000 1.001 201 D CA 1.457 55.452 54.000 -0.009 0.000 0.844 201 D CB -0.342 40.459 40.800 0.002 0.000 0.944 201 D HN 0.407 nan 8.370 nan 0.000 0.447 202 K N 0.808 121.198 120.400 -0.017 0.000 2.250 202 K HA 0.217 4.531 4.320 -0.010 0.000 0.280 202 K C 0.167 176.748 176.600 -0.031 0.000 1.098 202 K CA -0.227 56.032 56.287 -0.046 0.000 0.916 202 K CB 0.424 32.902 32.500 -0.036 0.000 1.209 202 K HN 0.210 nan 8.250 nan 0.000 0.461 203 N N 0.530 119.201 118.700 -0.048 0.000 2.299 203 N HA -0.029 4.705 4.740 -0.010 0.000 0.246 203 N C -0.679 174.800 175.510 -0.053 0.000 1.254 203 N CA -0.336 52.688 53.050 -0.043 0.000 0.879 203 N CB 0.837 39.299 38.487 -0.042 0.000 1.214 203 N HN 0.180 nan 8.380 nan 0.000 0.510 204 S N 1.287 116.950 115.700 -0.063 0.000 2.437 204 S HA 0.323 4.787 4.470 -0.010 0.000 0.304 204 S C -0.378 174.191 174.600 -0.052 0.000 1.167 204 S CA -0.513 57.641 58.200 -0.076 0.000 1.106 204 S CB -0.611 62.523 63.200 -0.110 0.000 1.099 204 S HN 0.460 nan 8.310 nan 0.000 0.524 205 L N 6.211 127.407 121.223 -0.046 0.000 2.438 205 L HA 0.605 4.939 4.340 -0.010 0.000 0.270 205 L C -1.406 175.455 176.870 -0.015 0.000 0.972 205 L CA -0.673 54.156 54.840 -0.019 0.000 0.831 205 L CB 1.478 43.522 42.059 -0.025 0.000 1.273 205 L HN 0.552 nan 8.230 nan 0.000 0.405 206 L N 4.249 125.483 121.223 0.019 0.000 2.322 206 L HA 0.794 5.128 4.340 -0.010 0.000 0.279 206 L C 0.323 177.230 176.870 0.061 0.000 1.036 206 L CA -0.591 54.273 54.840 0.040 0.000 0.807 206 L CB 1.680 43.785 42.059 0.078 0.000 1.226 206 L HN 0.756 nan 8.230 nan 0.000 0.433 207 G N 4.536 113.364 108.800 0.047 0.000 2.954 207 G HA2 0.654 4.608 3.960 -0.010 0.000 0.290 207 G HA3 0.654 4.608 3.960 -0.010 0.000 0.290 207 G C -0.830 174.098 174.900 0.046 0.000 1.574 207 G CA -0.311 44.823 45.100 0.057 0.000 1.088 207 G HN 0.542 nan 8.290 nan 0.000 0.557 208 M N -0.270 119.362 119.600 0.053 0.000 2.732 208 M HA 0.584 5.058 4.480 -0.010 0.000 0.272 208 M C -0.974 175.342 176.300 0.027 0.000 1.203 208 M CA -1.061 54.259 55.300 0.032 0.000 0.841 208 M CB 1.809 34.431 32.600 0.037 0.000 1.685 208 M HN 0.231 nan 8.290 nan 0.000 0.492 209 E N 0.627 120.831 120.200 0.007 0.000 2.493 209 E HA 0.357 4.701 4.350 -0.010 0.000 0.255 209 E C 1.045 177.652 176.600 0.013 0.000 0.999 209 E CA 2.062 58.464 56.400 0.003 0.000 0.934 209 E CB -0.001 29.695 29.700 -0.007 0.000 0.940 209 E HN 0.985 nan 8.360 nan 0.000 0.473 210 G N 2.803 111.613 108.800 0.016 0.000 2.194 210 G HA2 -0.202 3.752 3.960 -0.010 0.000 0.236 210 G HA3 -0.202 3.752 3.960 -0.010 0.000 0.236 210 G C 0.183 175.103 174.900 0.033 0.000 0.987 210 G CA -0.067 45.041 45.100 0.014 0.000 0.635 210 G HN 1.221 nan 8.290 nan 0.000 0.520 211 A N 0.012 122.866 122.820 0.057 0.000 3.044 211 A HA 0.640 4.955 4.320 -0.010 0.000 0.289 211 A C -0.305 177.341 177.584 0.103 0.000 1.236 211 A CA -0.049 52.044 52.037 0.093 0.000 0.871 211 A CB -0.180 18.901 19.000 0.135 0.000 1.424 211 A HN 0.379 nan 8.150 nan 0.000 0.564 212 N N 0.384 119.145 118.700 0.102 0.000 2.515 212 N HA 0.564 5.298 4.740 -0.010 0.000 0.279 212 N C -0.195 175.426 175.510 0.185 0.000 1.164 212 N CA -0.019 53.109 53.050 0.130 0.000 0.982 212 N CB 1.175 39.733 38.487 0.117 0.000 1.170 212 N HN 0.305 nan 8.380 nan 0.000 0.474 213 S N 1.129 116.977 115.700 0.247 0.000 2.552 213 S HA 0.471 4.935 4.470 -0.010 0.000 0.314 213 S C -0.779 174.138 174.600 0.527 0.000 1.099 213 S CA -0.584 57.843 58.200 0.379 0.000 1.070 213 S CB 0.426 63.842 63.200 0.359 0.000 0.998 213 S HN 0.397 nan 8.310 nan 0.000 0.474 214 I N 3.266 124.087 120.570 0.418 0.000 2.646 214 I HA 0.670 4.834 4.170 -0.010 0.000 0.299 214 I C -1.809 174.273 176.117 -0.058 0.000 1.036 214 I CA -1.019 60.416 61.300 0.225 0.000 1.074 214 I CB 1.458 39.568 38.000 0.183 0.000 1.258 214 I HN 0.563 nan 8.210 nan 0.000 0.430 215 F N 5.908 125.474 119.950 -0.641 0.000 2.536 215 F HA 0.632 5.153 4.527 -0.011 0.000 0.322 215 F C -1.151 174.360 175.800 -0.481 0.000 1.144 215 F CA -0.745 56.821 58.000 -0.723 0.000 0.924 215 F CB 1.625 39.766 39.000 -1.431 0.000 1.181 215 F HN 0.346 nan 8.300 nan 0.000 0.438 216 S N 2.587 117.984 115.700 -0.505 0.000 2.599 216 S HA 0.993 5.457 4.470 -0.010 0.000 0.287 216 S C -0.471 173.391 174.600 -1.230 0.000 1.105 216 S CA -0.671 56.961 58.200 -0.946 0.000 0.899 216 S CB 2.025 64.981 63.200 -0.407 0.000 1.100 216 S HN 1.053 nan 8.310 nan 0.000 0.482 217 G N 0.824 108.628 108.800 -1.660 0.000 2.703 217 G HA2 0.722 4.676 3.960 -0.010 0.000 0.294 217 G HA3 0.722 4.676 3.960 -0.010 0.000 0.294 217 G C -1.733 172.737 174.900 -0.717 0.000 1.451 217 G CA -0.767 43.556 45.100 -1.295 0.000 0.869 217 G HN 0.728 nan 8.290 nan 0.000 0.516 218 F N -0.495 119.113 119.950 -0.569 0.000 2.654 218 F HA 0.742 5.264 4.527 -0.009 0.000 0.308 218 F C -1.164 174.526 175.800 -0.184 0.000 1.108 218 F CA -1.629 56.218 58.000 -0.254 0.000 0.957 218 F CB 1.557 40.428 39.000 -0.214 0.000 1.309 218 F HN 0.535 nan 8.300 nan 0.000 0.446 219 L N 3.260 124.499 121.223 0.026 0.000 2.410 219 L HA 0.365 4.699 4.340 -0.010 0.000 0.273 219 L C -0.284 176.417 176.870 -0.283 0.000 1.152 219 L CA 0.153 54.726 54.840 -0.445 0.000 0.855 219 L CB 0.761 42.610 42.059 -0.350 0.000 1.129 219 L HN 0.908 nan 8.230 nan 0.000 0.463 220 L N 4.564 125.494 121.223 -0.488 0.000 2.185 220 L HA 0.286 4.620 4.340 -0.010 0.000 0.198 220 L C -0.331 175.908 176.870 -1.053 0.000 1.079 220 L CA 0.417 54.822 54.840 -0.724 0.000 0.780 220 L CB -0.083 41.547 42.059 -0.716 0.000 0.955 220 L HN 0.452 nan 8.230 nan 0.000 0.462 221 F N -0.968 118.895 119.950 -0.145 0.000 2.574 221 F HA 0.473 4.994 4.527 -0.011 0.000 0.313 221 F C -2.643 173.084 175.800 -0.122 0.000 1.130 221 F CA -2.550 55.390 58.000 -0.099 0.000 0.936 221 F CB 0.806 39.773 39.000 -0.055 0.000 1.219 221 F HN -0.282 nan 8.300 nan 0.000 0.445 222 P HA 0.269 nan 4.420 nan 0.000 0.278 222 P C -0.585 176.769 177.300 0.090 0.000 1.258 222 P CA -0.253 62.883 63.100 0.061 0.000 0.811 222 P CB 1.298 33.032 31.700 0.057 0.000 1.063 223 D N -0.153 120.299 120.400 0.088 0.000 2.197 223 D HA 0.624 5.258 4.640 -0.010 0.000 0.290 223 D C 0.629 176.965 176.300 0.060 0.000 1.145 223 D CA 0.363 54.408 54.000 0.075 0.000 1.061 223 D CB -0.091 40.760 40.800 0.085 0.000 1.151 223 D HN 0.414 nan 8.370 nan 0.000 0.504 224 M N 0.000 119.632 119.600 0.053 0.000 2.572 224 M HA 0.000 4.474 4.480 -0.010 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