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_D DATA FIRST_RESID 90 DATA SEQUENCE QPRPAFSAIR RNPPMGGNVV IFDTVITNQE EPYQNHSGRF VCTVPGYYYF DATA SEQUENCE TFQVLSQWEI cLSIVSSSRG QVRRSLGFcD TTNKGLFQVV SGGMVLQLQQ DATA SEQUENCE GDQVWVEKDP KKGHIYQGSE ADSVFSGFLI FPS 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 90 Q HA 0.000 nan 4.340 nan 0.000 0.214 90 Q C 0.000 176.027 176.000 0.045 0.000 1.003 90 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 90 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 91 P HA 0.176 nan 4.420 nan 0.000 0.267 91 P C -0.478 176.863 177.300 0.070 0.000 1.205 91 P CA 0.050 63.192 63.100 0.071 0.000 0.765 91 P CB 0.543 32.291 31.700 0.081 0.000 0.828 92 R N 2.511 123.062 120.500 0.084 0.000 2.711 92 R HA 0.273 4.634 4.340 0.036 0.000 0.350 92 R C -2.449 173.929 176.300 0.130 0.000 1.146 92 R CA -1.343 54.806 56.100 0.083 0.000 1.190 92 R CB 0.687 31.022 30.300 0.059 0.000 1.312 92 R HN 0.384 nan 8.270 nan 0.000 0.635 93 P HA 0.198 nan 4.420 nan 0.000 0.276 93 P C -0.934 176.571 177.300 0.341 0.000 1.253 93 P CA 0.007 63.283 63.100 0.293 0.000 0.766 93 P CB 1.527 33.481 31.700 0.424 0.000 0.845 94 A N 3.841 126.860 122.820 0.332 0.000 2.555 94 A HA 0.729 5.070 4.320 0.036 0.000 0.297 94 A C -1.421 176.356 177.584 0.321 0.000 1.060 94 A CA -0.568 51.648 52.037 0.299 0.000 0.710 94 A CB 0.785 19.879 19.000 0.157 0.000 1.282 94 A HN 0.480 nan 8.150 nan 0.000 0.399 95 F N -0.078 119.921 119.950 0.081 0.000 2.626 95 F HA 0.918 5.465 4.527 0.034 0.000 0.311 95 F C -0.554 175.181 175.800 -0.109 0.000 1.088 95 F CA -0.734 57.267 58.000 0.001 0.000 0.949 95 F CB 1.768 40.785 39.000 0.028 0.000 1.322 95 F HN 0.445 nan 8.300 nan 0.000 0.461 96 S N 1.381 117.022 115.700 -0.099 0.000 2.572 96 S HA 0.872 5.364 4.470 0.036 0.000 0.274 96 S C -1.290 173.290 174.600 -0.033 0.000 1.150 96 S CA -0.438 57.628 58.200 -0.224 0.000 0.944 96 S CB 1.588 64.699 63.200 -0.148 0.000 1.071 96 S HN 1.140 nan 8.310 nan 0.000 0.479 97 A N 2.993 125.764 122.820 -0.082 0.000 2.449 97 A HA 0.907 5.248 4.320 0.036 0.000 0.302 97 A C -0.642 177.051 177.584 0.182 0.000 1.048 97 A CA -0.823 51.249 52.037 0.057 0.000 0.708 97 A CB 0.861 19.850 19.000 -0.018 0.000 1.274 97 A HN 0.925 nan 8.150 nan 0.000 0.410 98 I N -1.327 119.409 120.570 0.277 0.000 3.023 98 I HA 0.729 4.921 4.170 0.036 0.000 0.312 98 I C -0.263 176.064 176.117 0.351 0.000 1.056 98 I CA -1.149 60.357 61.300 0.343 0.000 1.033 98 I CB 1.807 39.925 38.000 0.198 0.000 1.233 98 I HN 0.553 nan 8.210 nan 0.000 0.462 99 R N 2.121 122.782 120.500 0.269 0.000 2.265 99 R HA 0.510 4.872 4.340 0.036 0.000 0.319 99 R C -0.218 176.132 176.300 0.084 0.000 1.006 99 R CA -0.342 55.822 56.100 0.106 0.000 0.880 99 R CB 1.800 32.093 30.300 -0.012 0.000 1.077 99 R HN 0.788 nan 8.270 nan 0.000 0.454 100 R N 1.122 121.657 120.500 0.059 0.000 4.126 100 R HA 0.065 4.427 4.340 0.036 0.000 0.128 100 R C 0.026 176.335 176.300 0.015 0.000 0.687 100 R CA -0.195 55.931 56.100 0.044 0.000 1.049 100 R CB 0.116 30.454 30.300 0.063 0.000 1.559 100 R HN 0.293 nan 8.270 nan 0.000 0.455 101 N N 2.294 121.008 118.700 0.024 0.000 3.012 101 N HA 0.235 4.997 4.740 0.036 0.000 0.270 101 N C -2.788 172.725 175.510 0.005 0.000 1.469 101 N CA -1.938 51.117 53.050 0.008 0.000 0.928 101 N CB 1.097 39.594 38.487 0.017 0.000 1.219 101 N HN -0.038 nan 8.380 nan 0.000 0.492 102 P HA 0.308 nan 4.420 nan 0.000 0.285 102 P C -2.713 174.568 177.300 -0.031 0.000 1.259 102 P CA -1.440 61.644 63.100 -0.027 0.000 0.794 102 P CB 0.310 31.962 31.700 -0.080 0.000 0.940 103 P HA 0.126 nan 4.420 nan 0.000 0.270 103 P C -0.325 176.951 177.300 -0.041 0.000 1.242 103 P CA 0.313 63.400 63.100 -0.022 0.000 0.768 103 P CB 0.209 31.904 31.700 -0.009 0.000 0.820 104 M N 2.158 121.733 119.600 -0.042 0.000 2.359 104 M HA 0.599 5.101 4.480 0.036 0.000 0.322 104 M C 0.893 177.167 176.300 -0.043 0.000 1.166 104 M CA 0.080 55.350 55.300 -0.050 0.000 1.067 104 M CB 0.784 33.356 32.600 -0.048 0.000 1.523 104 M HN 0.697 nan 8.290 nan 0.000 0.467 105 G N 0.520 109.293 108.800 -0.045 0.000 2.841 105 G HA2 0.464 4.445 3.960 0.036 0.000 0.684 105 G HA3 0.464 4.445 3.960 0.036 0.000 0.684 105 G C -0.315 174.557 174.900 -0.046 0.000 1.273 105 G CA 0.009 45.085 45.100 -0.040 0.000 0.811 105 G HN 1.335 nan 8.290 nan 0.000 0.631 106 G N 0.964 109.740 108.800 -0.040 0.000 2.756 106 G HA2 0.039 4.020 3.960 0.036 0.000 0.678 106 G HA3 0.039 4.020 3.960 0.036 0.000 0.678 106 G C 0.507 175.387 174.900 -0.033 0.000 1.349 106 G CA 0.455 45.530 45.100 -0.041 0.000 0.847 106 G HN 1.452 nan 8.290 nan 0.000 0.548 107 N N -1.130 117.559 118.700 -0.019 0.000 2.373 107 N HA 0.067 4.828 4.740 0.036 0.000 0.181 107 N C 1.169 176.690 175.510 0.018 0.000 1.082 107 N CA 0.704 53.755 53.050 0.002 0.000 0.885 107 N CB 0.418 38.919 38.487 0.022 0.000 0.977 107 N HN 0.522 nan 8.380 nan 0.000 0.462 108 V N 2.237 122.154 119.914 0.005 0.000 2.529 108 V HA 0.024 4.166 4.120 0.036 0.000 0.292 108 V C 0.539 176.628 176.094 -0.009 0.000 1.028 108 V CA -0.263 62.055 62.300 0.030 0.000 1.074 108 V CB 1.153 32.909 31.823 -0.112 0.000 0.958 108 V HN -0.129 nan 8.190 nan 0.000 0.481 109 V N 7.257 127.178 119.914 0.012 0.000 2.389 109 V HA 0.288 4.429 4.120 0.036 0.000 0.264 109 V C 0.192 176.247 176.094 -0.065 0.000 1.049 109 V CA -0.104 62.125 62.300 -0.118 0.000 0.932 109 V CB 0.567 32.266 31.823 -0.206 0.000 1.011 109 V HN 0.610 nan 8.190 nan 0.000 0.475 110 I N 5.787 126.277 120.570 -0.133 0.000 2.304 110 I HA 0.329 4.520 4.170 0.036 0.000 0.291 110 I C -0.515 175.566 176.117 -0.060 0.000 1.018 110 I CA -0.074 61.240 61.300 0.024 0.000 1.260 110 I CB 0.760 38.758 38.000 -0.004 0.000 1.390 110 I HN 0.430 nan 8.210 nan 0.000 0.475 111 F N 5.323 125.465 119.950 0.319 0.000 2.351 111 F HA 0.135 4.683 4.527 0.036 0.000 0.362 111 F C 1.602 177.597 175.800 0.326 0.000 1.131 111 F CA -0.821 57.362 58.000 0.305 0.000 1.187 111 F CB 0.119 39.322 39.000 0.339 0.000 1.434 111 F HN 0.540 nan 8.300 nan 0.000 0.553 112 D N -0.003 120.573 120.400 0.293 0.000 2.224 112 D HA -0.099 4.562 4.640 0.036 0.000 0.205 112 D C 0.220 176.660 176.300 0.234 0.000 0.965 112 D CA 0.703 54.838 54.000 0.225 0.000 0.852 112 D CB -0.102 40.770 40.800 0.120 0.000 0.947 112 D HN 0.273 nan 8.370 nan 0.000 0.494 113 T N 1.741 116.437 114.554 0.236 0.000 2.781 113 T HA 0.359 4.730 4.350 0.036 0.000 0.305 113 T C -0.113 174.713 174.700 0.210 0.000 1.001 113 T CA -0.592 61.622 62.100 0.189 0.000 0.950 113 T CB 2.003 70.958 68.868 0.144 0.000 0.955 113 T HN -0.122 nan 8.240 nan 0.000 0.471 114 V N 5.747 125.783 119.914 0.204 0.000 2.555 114 V HA 0.153 4.295 4.120 0.036 0.000 0.286 114 V C 0.972 177.147 176.094 0.135 0.000 1.044 114 V CA -0.220 62.198 62.300 0.196 0.000 1.026 114 V CB 0.744 32.697 31.823 0.217 0.000 0.981 114 V HN 0.787 nan 8.190 nan 0.000 0.480 115 I N 2.554 123.190 120.570 0.111 0.000 3.172 115 I HA 0.162 4.353 4.170 0.036 0.000 0.278 115 I C 0.814 176.975 176.117 0.073 0.000 1.174 115 I CA 0.967 62.313 61.300 0.076 0.000 1.445 115 I CB -0.030 38.000 38.000 0.050 0.000 1.175 115 I HN 0.609 nan 8.210 nan 0.000 0.447 116 T N 1.689 116.296 114.554 0.089 0.000 2.956 116 T HA 0.368 4.739 4.350 0.036 0.000 0.312 116 T C -0.376 174.428 174.700 0.173 0.000 1.151 116 T CA -0.420 61.739 62.100 0.099 0.000 1.024 116 T CB 2.386 71.288 68.868 0.056 0.000 1.140 116 T HN -0.048 nan 8.240 nan 0.000 0.473 117 N N 1.990 120.796 118.700 0.176 0.000 2.635 117 N HA 0.111 4.873 4.740 0.036 0.000 0.252 117 N C -0.970 174.641 175.510 0.169 0.000 1.589 117 N CA -0.413 52.770 53.050 0.222 0.000 0.828 117 N CB 0.841 39.453 38.487 0.209 0.000 1.403 117 N HN 0.526 nan 8.380 nan 0.000 0.518 118 Q N 1.233 121.132 119.800 0.165 0.000 2.255 118 Q HA 0.121 4.483 4.340 0.036 0.000 0.280 118 Q C 0.030 176.111 176.000 0.134 0.000 1.068 118 Q CA 1.131 57.010 55.803 0.127 0.000 0.911 118 Q CB 0.181 28.986 28.738 0.112 0.000 1.157 118 Q HN 0.432 nan 8.270 nan 0.000 0.380 119 E N 2.899 123.156 120.200 0.096 0.000 3.628 119 E HA -0.289 4.083 4.350 0.036 0.000 0.309 119 E C -0.865 175.769 176.600 0.057 0.000 0.839 119 E CA 0.792 57.238 56.400 0.076 0.000 1.123 119 E CB -0.959 28.794 29.700 0.089 0.000 1.568 119 E HN 0.945 nan 8.360 nan 0.000 0.440 120 E N -2.288 117.955 120.200 0.071 0.000 2.328 120 E HA -0.242 4.130 4.350 0.036 0.000 0.233 120 E C -1.595 174.996 176.600 -0.015 0.000 1.219 120 E CA 0.508 56.937 56.400 0.049 0.000 0.717 120 E CB -0.554 29.165 29.700 0.031 0.000 1.210 120 E HN 0.453 nan 8.360 nan 0.000 0.381 121 P HA -0.164 nan 4.420 nan 0.000 0.225 121 P C 0.128 177.232 177.300 -0.326 0.000 1.156 121 P CA 1.053 63.992 63.100 -0.267 0.000 0.787 121 P CB 0.052 31.545 31.700 -0.345 0.000 0.802 122 Y N 1.494 121.615 120.300 -0.299 0.000 2.320 122 Y HA 0.324 4.895 4.550 0.035 0.000 0.334 122 Y C 0.131 175.935 175.900 -0.160 0.000 1.055 122 Y CA -0.705 57.181 58.100 -0.357 0.000 1.143 122 Y CB 0.980 39.040 38.460 -0.666 0.000 1.193 122 Y HN -0.186 nan 8.280 nan 0.000 0.477 123 Q N 5.343 124.632 119.800 -0.850 0.000 2.390 123 Q HA 0.111 4.472 4.340 0.036 0.000 0.249 123 Q C 0.482 175.969 176.000 -0.855 0.000 0.996 123 Q CA -0.523 54.907 55.803 -0.622 0.000 0.899 123 Q CB 0.652 29.061 28.738 -0.548 0.000 1.216 123 Q HN 0.836 nan 8.270 nan 0.000 0.465 124 N N 1.555 120.051 118.700 -0.341 0.000 2.459 124 N HA -0.226 4.536 4.740 0.036 0.000 0.181 124 N C 1.207 176.707 175.510 -0.016 0.000 1.046 124 N CA 1.526 54.548 53.050 -0.046 0.000 0.904 124 N CB -0.206 38.413 38.487 0.220 0.000 0.964 124 N HN 0.702 nan 8.380 nan 0.000 0.444 125 H N -1.540 117.474 119.070 -0.093 0.000 2.448 125 H HA 0.229 4.807 4.556 0.037 0.000 0.292 125 H C 1.676 176.952 175.328 -0.088 0.000 1.035 125 H CA 1.224 57.232 56.048 -0.068 0.000 1.349 125 H CB -0.249 29.470 29.762 -0.071 0.000 1.425 125 H HN 0.311 nan 8.280 nan 0.000 0.539 126 S N -1.157 114.065 115.700 -0.796 0.000 2.505 126 S HA 0.283 4.774 4.470 0.036 0.000 0.216 126 S C 1.805 176.210 174.600 -0.325 0.000 1.018 126 S CA 0.095 57.962 58.200 -0.555 0.000 0.911 126 S CB 0.141 62.908 63.200 -0.722 0.000 0.818 126 S HN 0.879 nan 8.310 nan 0.000 0.497 127 G N 1.403 110.028 108.800 -0.292 0.000 2.143 127 G HA2 -0.257 3.724 3.960 0.036 0.000 0.248 127 G HA3 -0.257 3.724 3.960 0.036 0.000 0.248 127 G C -0.025 174.976 174.900 0.168 0.000 0.991 127 G CA 0.086 45.229 45.100 0.071 0.000 0.689 127 G HN 0.611 nan 8.290 nan 0.000 0.522 128 R N -0.827 119.555 120.500 -0.198 0.000 2.460 128 R HA 0.618 4.979 4.340 0.036 0.000 0.303 128 R C -0.346 175.941 176.300 -0.022 0.000 0.968 128 R CA -0.871 55.240 56.100 0.019 0.000 0.889 128 R CB 1.147 31.364 30.300 -0.137 0.000 1.123 128 R HN 0.215 nan 8.270 nan 0.000 0.455 129 F N 3.189 123.185 119.950 0.077 0.000 2.394 129 F HA 0.413 4.963 4.527 0.038 0.000 0.340 129 F C -0.711 175.074 175.800 -0.025 0.000 1.105 129 F CA -0.599 57.376 58.000 -0.042 0.000 1.124 129 F CB 1.013 40.009 39.000 -0.006 0.000 1.145 129 F HN 0.093 nan 8.300 nan 0.000 0.505 130 V N 6.709 126.180 119.914 -0.739 0.000 2.409 130 V HA 0.160 4.301 4.120 0.036 0.000 0.291 130 V C -0.453 175.149 176.094 -0.821 0.000 1.020 130 V CA -1.053 60.932 62.300 -0.525 0.000 0.848 130 V CB 1.199 32.839 31.823 -0.304 0.000 0.990 130 V HN 1.020 nan 8.190 nan 0.000 0.430 131 C N 4.922 123.991 119.300 -0.386 0.000 2.555 131 C HA 0.323 4.805 4.460 0.036 0.000 0.385 131 C C 1.721 176.656 174.990 -0.093 0.000 1.296 131 C CA 0.444 59.352 59.018 -0.183 0.000 1.757 131 C CB -0.378 27.369 27.740 0.011 0.000 2.445 131 C HN 1.038 nan 8.230 nan 0.000 0.571 132 T N 4.027 118.556 114.554 -0.042 0.000 2.988 132 T HA 0.065 4.436 4.350 0.036 0.000 0.240 132 T C 0.445 175.200 174.700 0.092 0.000 1.014 132 T CA 0.467 62.575 62.100 0.015 0.000 1.155 132 T CB 0.023 68.894 68.868 0.006 0.000 0.872 132 T HN 0.566 nan 8.240 nan 0.000 0.440 133 V N 4.620 124.644 119.914 0.183 0.000 2.385 133 V HA 0.303 4.444 4.120 0.036 0.000 0.269 133 V C -2.500 173.768 176.094 0.290 0.000 1.043 133 V CA -2.293 60.134 62.300 0.211 0.000 0.906 133 V CB 0.659 32.607 31.823 0.207 0.000 0.995 133 V HN 0.192 nan 8.190 nan 0.000 0.467 134 P HA 0.455 nan 4.420 nan 0.000 0.268 134 P C 0.435 177.837 177.300 0.171 0.000 1.204 134 P CA 0.663 63.871 63.100 0.179 0.000 0.768 134 P CB 0.844 32.604 31.700 0.100 0.000 0.842 135 G N 1.348 110.243 108.800 0.158 0.000 2.344 135 G HA2 0.235 4.217 3.960 0.036 0.000 0.282 135 G HA3 0.235 4.217 3.960 0.036 0.000 0.282 135 G C -2.027 172.775 174.900 -0.164 0.000 1.281 135 G CA -0.648 44.429 45.100 -0.037 0.000 0.877 135 G HN 0.222 nan 8.290 nan 0.000 0.494 136 Y N 0.121 120.148 120.300 -0.454 0.000 2.326 136 Y HA 0.702 5.265 4.550 0.021 0.000 0.337 136 Y C -0.336 175.329 175.900 -0.392 0.000 1.023 136 Y CA -0.193 57.673 58.100 -0.390 0.000 1.143 136 Y CB 1.393 39.412 38.460 -0.735 0.000 1.183 136 Y HN 0.455 nan 8.280 nan 0.000 0.485 137 Y N 1.643 121.892 120.300 -0.084 0.000 2.485 137 Y HA 0.363 4.932 4.550 0.031 0.000 0.345 137 Y C -0.906 174.774 175.900 -0.366 0.000 0.998 137 Y CA -1.453 56.478 58.100 -0.283 0.000 1.059 137 Y CB 1.384 39.606 38.460 -0.396 0.000 1.234 137 Y HN 0.505 nan 8.280 nan 0.000 0.461 138 Y N 2.617 122.475 120.300 -0.736 0.000 2.342 138 Y HA 0.582 5.149 4.550 0.028 0.000 0.334 138 Y C -1.629 173.624 175.900 -1.078 0.000 1.067 138 Y CA -1.606 55.998 58.100 -0.826 0.000 1.128 138 Y CB 0.555 38.419 38.460 -0.992 0.000 1.200 138 Y HN 0.468 nan 8.280 nan 0.000 0.464 139 F N 3.110 122.430 119.950 -1.051 0.000 2.529 139 F HA 0.569 5.114 4.527 0.030 0.000 0.320 139 F C -0.010 175.314 175.800 -0.793 0.000 1.118 139 F CA -0.614 56.969 58.000 -0.694 0.000 0.915 139 F CB 2.465 41.289 39.000 -0.293 0.000 1.161 139 F HN 0.381 nan 8.300 nan 0.000 0.445 140 T N 3.800 118.201 114.554 -0.256 0.000 2.889 140 T HA 0.704 5.076 4.350 0.036 0.000 0.315 140 T C -1.725 172.997 174.700 0.037 0.000 1.291 140 T CA -0.528 61.424 62.100 -0.247 0.000 1.028 140 T CB 0.904 69.620 68.868 -0.254 0.000 1.235 140 T HN 0.419 nan 8.240 nan 0.000 0.491 141 F N 1.373 121.294 119.950 -0.047 0.000 2.599 141 F HA 0.893 5.441 4.527 0.035 0.000 0.311 141 F C -1.140 174.645 175.800 -0.026 0.000 1.076 141 F CA -1.143 56.845 58.000 -0.019 0.000 0.937 141 F CB 1.740 40.715 39.000 -0.041 0.000 1.282 141 F HN 0.337 nan 8.300 nan 0.000 0.460 142 Q N 2.292 122.251 119.800 0.266 0.000 2.414 142 Q HA 0.632 4.993 4.340 0.036 0.000 0.256 142 Q C -1.465 174.697 176.000 0.271 0.000 0.974 142 Q CA -0.431 55.486 55.803 0.190 0.000 0.723 142 Q CB 2.367 31.146 28.738 0.069 0.000 1.281 142 Q HN 0.688 nan 8.270 nan 0.000 0.470 143 V N 2.523 122.629 119.914 0.319 0.000 2.495 143 V HA 0.449 4.590 4.120 0.036 0.000 0.298 143 V C -0.822 175.379 176.094 0.178 0.000 1.031 143 V CA -0.946 61.512 62.300 0.263 0.000 0.871 143 V CB 1.810 33.780 31.823 0.245 0.000 0.988 143 V HN 0.601 nan 8.190 nan 0.000 0.432 144 L N 4.330 125.637 121.223 0.140 0.000 2.290 144 L HA 0.671 5.033 4.340 0.036 0.000 0.284 144 L C 0.198 177.182 176.870 0.190 0.000 1.078 144 L CA 1.087 55.994 54.840 0.112 0.000 0.815 144 L CB 1.310 43.369 42.059 -0.000 0.000 1.162 144 L HN 0.776 nan 8.230 nan 0.000 0.435 145 S N 2.761 118.597 115.700 0.227 0.000 2.632 145 S HA 0.543 5.035 4.470 0.036 0.000 0.289 145 S C 0.051 174.835 174.600 0.307 0.000 1.115 145 S CA -0.413 57.988 58.200 0.336 0.000 0.889 145 S CB 1.693 65.067 63.200 0.290 0.000 1.116 145 S HN 0.772 nan 8.310 nan 0.000 0.486 146 Q N 0.189 120.171 119.800 0.303 0.000 2.211 146 Q HA 0.233 4.594 4.340 0.036 0.000 0.242 146 Q C -0.229 175.260 176.000 -0.852 0.000 0.825 146 Q CA 0.027 55.643 55.803 -0.312 0.000 0.951 146 Q CB 0.903 29.408 28.738 -0.389 0.000 1.130 146 Q HN 0.788 nan 8.270 nan 0.000 0.496 147 W N 0.890 122.170 121.300 -0.034 0.000 4.478 147 W HA 0.297 4.978 4.660 0.035 0.000 0.466 147 W C 0.023 176.561 176.519 0.031 0.000 3.462 147 W CA -0.363 56.933 57.345 -0.082 0.000 1.151 147 W CB 0.512 29.819 29.460 -0.255 0.000 2.118 147 W HN -0.299 nan 8.180 nan 0.000 0.352 148 E N 1.025 121.428 120.200 0.337 0.000 2.248 148 E HA 0.546 4.918 4.350 0.036 0.000 0.267 148 E C -1.547 175.183 176.600 0.216 0.000 0.877 148 E CA -0.748 55.784 56.400 0.220 0.000 0.759 148 E CB 2.938 32.739 29.700 0.167 0.000 1.182 148 E HN 0.108 nan 8.360 nan 0.000 0.418 149 I N 2.295 122.969 120.570 0.173 0.000 2.548 149 I HA 0.326 4.517 4.170 0.036 0.000 0.287 149 I C -1.559 174.633 176.117 0.125 0.000 1.103 149 I CA -0.478 60.911 61.300 0.148 0.000 1.049 149 I CB 0.904 39.000 38.000 0.160 0.000 1.232 149 I HN 0.605 nan 8.210 nan 0.000 0.429 150 c N 7.566 126.221 118.600 0.093 0.000 2.379 150 c HA 0.698 5.290 4.570 0.036 0.000 0.323 150 c C -0.292 173.828 174.090 0.051 0.000 1.262 150 c CA -0.575 55.804 56.329 0.084 0.000 1.581 150 c CB 0.877 43.421 42.510 0.056 0.000 2.221 150 c HN 0.563 nan 8.230 nan 0.000 0.497 151 L N 2.569 123.839 121.223 0.080 0.000 2.370 151 L HA 0.735 5.096 4.340 0.036 0.000 0.266 151 L C -0.146 176.758 176.870 0.057 0.000 1.002 151 L CA -0.075 54.741 54.840 -0.040 0.000 0.818 151 L CB 1.977 43.842 42.059 -0.324 0.000 1.325 151 L HN 0.623 nan 8.230 nan 0.000 0.418 152 S N 1.997 117.666 115.700 -0.051 0.000 2.538 152 S HA 0.644 5.135 4.470 0.036 0.000 0.288 152 S C -0.783 173.774 174.600 -0.071 0.000 1.108 152 S CA -0.559 57.646 58.200 0.008 0.000 0.971 152 S CB 1.151 64.317 63.200 -0.057 0.000 1.041 152 S HN 0.442 nan 8.310 nan 0.000 0.483 153 I N 4.568 125.162 120.570 0.041 0.000 2.337 153 I HA 0.327 4.518 4.170 0.036 0.000 0.291 153 I C -0.338 175.608 176.117 -0.284 0.000 1.046 153 I CA -0.452 60.777 61.300 -0.118 0.000 1.324 153 I CB 0.998 39.004 38.000 0.010 0.000 1.409 153 I HN 0.262 nan 8.210 nan 0.000 0.494 154 V N 5.361 124.934 119.914 -0.567 0.000 2.769 154 V HA 0.617 4.758 4.120 0.036 0.000 0.312 154 V C 0.153 175.622 176.094 -1.043 0.000 1.058 154 V CA -0.377 61.445 62.300 -0.796 0.000 0.952 154 V CB 2.052 33.244 31.823 -1.051 0.000 1.019 154 V HN 0.898 nan 8.190 nan 0.000 0.445 155 S N 1.468 116.678 115.700 -0.818 0.000 2.697 155 S HA 0.897 5.389 4.470 0.036 0.000 0.289 155 S C -0.655 173.726 174.600 -0.364 0.000 1.149 155 S CA -0.340 57.485 58.200 -0.626 0.000 0.850 155 S CB 2.149 65.154 63.200 -0.324 0.000 1.151 155 S HN 1.187 nan 8.310 nan 0.000 0.491 156 S N -0.023 115.667 115.700 -0.017 0.000 2.570 156 S HA 0.824 5.315 4.470 0.036 0.000 0.286 156 S C -0.888 173.753 174.600 0.069 0.000 1.099 156 S CA -0.691 57.578 58.200 0.115 0.000 0.913 156 S CB 1.550 64.942 63.200 0.320 0.000 1.085 156 S HN 1.057 nan 8.310 nan 0.000 0.480 157 S N 0.524 116.252 115.700 0.047 0.000 2.614 157 S HA 0.557 5.048 4.470 0.036 0.000 0.288 157 S C -0.316 174.304 174.600 0.032 0.000 1.137 157 S CA -0.736 57.483 58.200 0.032 0.000 0.992 157 S CB 0.398 63.606 63.200 0.013 0.000 1.026 157 S HN 0.886 nan 8.310 nan 0.000 0.486 158 R N 2.893 123.410 120.500 0.028 0.000 3.516 158 R HA -0.213 4.148 4.340 0.036 0.000 0.271 158 R C 1.134 177.450 176.300 0.026 0.000 1.098 158 R CA 0.867 56.980 56.100 0.022 0.000 0.732 158 R CB -2.164 28.146 30.300 0.016 0.000 1.152 158 R HN 1.471 nan 8.270 nan 0.000 0.455 159 G N -1.115 107.708 108.800 0.039 0.000 2.212 159 G HA2 -0.395 3.587 3.960 0.036 0.000 0.266 159 G HA3 -0.395 3.587 3.960 0.036 0.000 0.266 159 G C 0.026 174.962 174.900 0.061 0.000 0.978 159 G CA 0.660 45.786 45.100 0.043 0.000 0.632 159 G HN 0.388 nan 8.290 nan 0.000 0.537 160 Q N 0.465 120.299 119.800 0.057 0.000 2.295 160 Q HA 0.554 4.916 4.340 0.036 0.000 0.259 160 Q C 0.531 176.577 176.000 0.077 0.000 0.976 160 Q CA -0.243 55.593 55.803 0.055 0.000 0.923 160 Q CB 1.697 30.453 28.738 0.031 0.000 1.185 160 Q HN 0.289 nan 8.270 nan 0.000 0.410 161 V N 4.267 124.240 119.914 0.098 0.000 2.572 161 V HA 0.151 4.293 4.120 0.036 0.000 0.291 161 V C 0.304 176.407 176.094 0.015 0.000 1.039 161 V CA -0.022 62.347 62.300 0.114 0.000 1.055 161 V CB 0.420 32.346 31.823 0.172 0.000 0.969 161 V HN 0.640 nan 8.190 nan 0.000 0.482 162 R N 4.976 125.440 120.500 -0.060 0.000 2.312 162 R HA 0.414 4.775 4.340 0.036 0.000 0.310 162 R C -0.419 175.794 176.300 -0.145 0.000 1.064 162 R CA -0.798 55.248 56.100 -0.089 0.000 0.983 162 R CB 1.103 31.349 30.300 -0.091 0.000 1.139 162 R HN 0.587 nan 8.270 nan 0.000 0.536 163 R N 0.927 121.366 120.500 -0.103 0.000 2.643 163 R HA 0.207 4.568 4.340 0.036 0.000 0.270 163 R C 0.268 176.504 176.300 -0.107 0.000 1.061 163 R CA 0.071 56.103 56.100 -0.112 0.000 1.107 163 R CB 1.265 31.525 30.300 -0.066 0.000 0.999 163 R HN 0.432 nan 8.270 nan 0.000 0.460 164 S N 0.778 116.409 115.700 -0.115 0.000 2.998 164 S HA 0.449 4.940 4.470 0.036 0.000 0.323 164 S C -0.463 174.078 174.600 -0.098 0.000 1.141 164 S CA -0.802 57.342 58.200 -0.093 0.000 0.873 164 S CB 0.666 63.812 63.200 -0.091 0.000 1.315 164 S HN 0.362 nan 8.310 nan 0.000 0.637 165 L N 1.754 122.915 121.223 -0.103 0.000 2.499 165 L HA 0.286 4.647 4.340 0.036 0.000 0.281 165 L C 1.039 177.733 176.870 -0.293 0.000 1.234 165 L CA 0.522 55.232 54.840 -0.218 0.000 0.839 165 L CB -0.496 41.426 42.059 -0.228 0.000 1.104 165 L HN 0.853 nan 8.230 nan 0.000 0.500 166 G N 1.670 110.191 108.800 -0.465 0.000 2.473 166 G HA2 0.683 4.665 3.960 0.036 0.000 0.321 166 G HA3 0.683 4.665 3.960 0.036 0.000 0.321 166 G C -1.562 172.902 174.900 -0.727 0.000 1.200 166 G CA -0.382 44.499 45.100 -0.364 0.000 0.963 166 G HN 0.360 nan 8.290 nan 0.000 0.483 167 F N -0.397 119.639 119.950 0.144 0.000 2.573 167 F HA 0.476 5.021 4.527 0.030 0.000 0.316 167 F C -0.083 175.809 175.800 0.152 0.000 1.148 167 F CA -0.773 57.320 58.000 0.155 0.000 0.940 167 F CB 2.155 41.282 39.000 0.212 0.000 1.214 167 F HN 0.474 nan 8.300 nan 0.000 0.448 168 c N 1.556 120.312 118.600 0.260 0.000 2.634 168 c HA 0.589 5.180 4.570 0.036 0.000 0.313 168 c C -1.033 173.157 174.090 0.166 0.000 1.198 168 c CA -0.843 55.594 56.329 0.181 0.000 1.605 168 c CB 2.052 44.629 42.510 0.112 0.000 2.196 168 c HN 0.761 nan 8.230 nan 0.000 0.486 169 D N 0.985 121.475 120.400 0.150 0.000 2.481 169 D HA 0.371 5.032 4.640 0.036 0.000 0.246 169 D C 0.125 176.492 176.300 0.112 0.000 1.109 169 D CA 0.061 54.133 54.000 0.122 0.000 0.845 169 D CB 1.726 42.598 40.800 0.120 0.000 1.160 169 D HN 0.774 nan 8.370 nan 0.000 0.534 170 T N -0.163 114.446 114.554 0.092 0.000 3.252 170 T HA 0.105 4.477 4.350 0.036 0.000 0.286 170 T C 1.359 176.104 174.700 0.075 0.000 1.013 170 T CA -0.215 61.939 62.100 0.090 0.000 0.914 170 T CB 0.204 69.119 68.868 0.079 0.000 1.131 170 T HN 0.202 nan 8.240 nan 0.000 0.529 171 T N 2.642 117.230 114.554 0.057 0.000 2.624 171 T HA -0.200 4.172 4.350 0.036 0.000 0.268 171 T C 1.106 175.827 174.700 0.035 0.000 1.041 171 T CA 1.743 63.861 62.100 0.030 0.000 1.159 171 T CB -0.736 68.132 68.868 0.001 0.000 0.863 171 T HN 0.767 nan 8.240 nan 0.000 0.434 172 N N -0.265 118.459 118.700 0.039 0.000 2.783 172 N HA -0.185 4.577 4.740 0.036 0.000 0.247 172 N C -0.048 175.517 175.510 0.092 0.000 1.089 172 N CA 0.199 53.333 53.050 0.141 0.000 0.690 172 N CB -0.232 38.371 38.487 0.193 0.000 0.991 172 N HN 0.231 nan 8.380 nan 0.000 0.552 173 K N -0.292 120.006 120.400 -0.169 0.000 2.402 173 K HA 0.178 4.520 4.320 0.036 0.000 0.204 173 K C 1.283 177.559 176.600 -0.540 0.000 1.056 173 K CA 0.875 57.038 56.287 -0.205 0.000 1.069 173 K CB 0.444 32.864 32.500 -0.134 0.000 0.888 173 K HN 0.488 nan 8.250 nan 0.000 0.546 174 G N 1.704 109.767 108.800 -1.228 0.000 2.159 174 G HA2 -0.248 3.733 3.960 0.036 0.000 0.256 174 G HA3 -0.248 3.733 3.960 0.036 0.000 0.256 174 G C -0.026 174.400 174.900 -0.791 0.000 0.977 174 G CA 0.163 44.328 45.100 -1.559 0.000 0.652 174 G HN 0.187 nan 8.290 nan 0.000 0.531 175 L N -0.096 120.785 121.223 -0.571 0.000 2.330 175 L HA 0.639 5.000 4.340 0.036 0.000 0.271 175 L C 0.873 177.564 176.870 -0.298 0.000 1.013 175 L CA -1.460 53.112 54.840 -0.447 0.000 0.816 175 L CB 1.149 43.034 42.059 -0.291 0.000 1.287 175 L HN 0.067 nan 8.230 nan 0.000 0.435 176 F N 2.054 121.904 119.950 -0.166 0.000 2.604 176 F HA -0.038 4.511 4.527 0.035 0.000 0.393 176 F C 0.634 176.379 175.800 -0.091 0.000 1.043 176 F CA 0.085 58.003 58.000 -0.137 0.000 1.227 176 F CB 0.203 39.110 39.000 -0.154 0.000 1.016 176 F HN 0.405 nan 8.300 nan 0.000 0.556 177 Q N 3.258 123.151 119.800 0.155 0.000 2.331 177 Q HA 0.405 4.766 4.340 0.036 0.000 0.272 177 Q C -0.998 175.061 176.000 0.098 0.000 1.062 177 Q CA -0.861 54.999 55.803 0.095 0.000 0.806 177 Q CB 2.619 31.397 28.738 0.066 0.000 1.312 177 Q HN 0.355 nan 8.270 nan 0.000 0.431 178 V N 2.034 121.991 119.914 0.072 0.000 2.364 178 V HA 0.265 4.406 4.120 0.036 0.000 0.272 178 V C 0.206 176.357 176.094 0.095 0.000 1.036 178 V CA -0.704 61.642 62.300 0.076 0.000 0.880 178 V CB 1.428 33.275 31.823 0.040 0.000 0.991 178 V HN 0.551 nan 8.190 nan 0.000 0.460 179 V N 6.106 126.109 119.914 0.149 0.000 2.546 179 V HA 0.744 4.885 4.120 0.036 0.000 0.284 179 V C 0.333 176.542 176.094 0.191 0.000 1.050 179 V CA 0.282 62.695 62.300 0.188 0.000 0.981 179 V CB 1.905 33.886 31.823 0.263 0.000 0.990 179 V HN 1.096 nan 8.190 nan 0.000 0.474 180 S N 4.409 120.113 115.700 0.008 0.000 2.569 180 S HA 1.000 5.491 4.470 0.036 0.000 0.280 180 S C -0.396 173.664 174.600 -0.900 0.000 1.111 180 S CA -0.130 57.862 58.200 -0.346 0.000 0.887 180 S CB 1.944 64.990 63.200 -0.256 0.000 1.095 180 S HN 1.563 nan 8.310 nan 0.000 0.476 181 G N -0.950 106.884 108.800 -1.610 0.000 2.576 181 G HA2 0.803 4.784 3.960 0.036 0.000 0.290 181 G HA3 0.803 4.784 3.960 0.036 0.000 0.290 181 G C -0.590 173.555 174.900 -1.258 0.000 1.442 181 G CA -0.298 43.583 45.100 -2.031 0.000 0.792 181 G HN 1.601 nan 8.290 nan 0.000 0.491 182 G N -0.870 107.471 108.800 -0.766 0.000 2.411 182 G HA2 0.733 4.714 3.960 0.036 0.000 0.295 182 G HA3 0.733 4.714 3.960 0.036 0.000 0.295 182 G C -0.863 173.933 174.900 -0.174 0.000 1.542 182 G CA 0.105 44.936 45.100 -0.448 0.000 0.814 182 G HN 1.744 nan 8.290 nan 0.000 0.557 183 M N -0.449 118.992 119.600 -0.267 0.000 2.643 183 M HA 0.675 5.177 4.480 0.036 0.000 0.276 183 M C -1.529 174.791 176.300 0.034 0.000 1.200 183 M CA -1.056 54.263 55.300 0.030 0.000 0.863 183 M CB 1.690 34.344 32.600 0.090 0.000 1.711 183 M HN 0.406 nan 8.290 nan 0.000 0.492 184 V N 2.596 122.652 119.914 0.236 0.000 2.583 184 V HA 0.428 4.569 4.120 0.036 0.000 0.287 184 V C -0.279 175.927 176.094 0.187 0.000 1.051 184 V CA -0.233 62.211 62.300 0.240 0.000 1.010 184 V CB 1.152 33.128 31.823 0.255 0.000 0.988 184 V HN 0.661 nan 8.190 nan 0.000 0.478 185 L N 4.526 125.874 121.223 0.209 0.000 2.376 185 L HA 0.451 4.812 4.340 0.036 0.000 0.275 185 L C -0.029 176.893 176.870 0.086 0.000 0.987 185 L CA -0.290 54.640 54.840 0.151 0.000 0.828 185 L CB 1.831 43.989 42.059 0.165 0.000 1.249 185 L HN 0.652 nan 8.230 nan 0.000 0.409 186 Q N 4.390 124.137 119.800 -0.089 0.000 2.296 186 Q HA 0.437 4.799 4.340 0.036 0.000 0.263 186 Q C -1.398 174.515 176.000 -0.145 0.000 1.026 186 Q CA -0.147 55.427 55.803 -0.383 0.000 0.912 186 Q CB 0.741 29.102 28.738 -0.629 0.000 1.198 186 Q HN 0.551 nan 8.270 nan 0.000 0.407 187 L N 3.417 124.617 121.223 -0.038 0.000 2.342 187 L HA 0.447 4.808 4.340 0.036 0.000 0.271 187 L C -0.249 176.640 176.870 0.032 0.000 1.008 187 L CA -0.882 53.971 54.840 0.023 0.000 0.818 187 L CB 2.074 44.157 42.059 0.040 0.000 1.296 187 L HN 0.624 nan 8.230 nan 0.000 0.427 188 Q N 0.947 120.760 119.800 0.022 0.000 2.204 188 Q HA 0.281 4.642 4.340 0.036 0.000 0.254 188 Q C -0.617 175.409 176.000 0.043 0.000 0.981 188 Q CA -0.760 55.062 55.803 0.032 0.000 0.897 188 Q CB 1.599 30.347 28.738 0.016 0.000 1.273 188 Q HN 0.435 nan 8.270 nan 0.000 0.464 189 Q N 0.118 119.945 119.800 0.045 0.000 2.263 189 Q HA 0.050 4.412 4.340 0.036 0.000 0.289 189 Q C 0.379 176.389 176.000 0.017 0.000 1.061 189 Q CA 1.363 57.187 55.803 0.035 0.000 0.927 189 Q CB -0.075 28.683 28.738 0.034 0.000 1.154 189 Q HN 0.909 nan 8.270 nan 0.000 0.378 190 G N 3.753 112.553 108.800 -0.000 0.000 2.217 190 G HA2 -0.222 3.760 3.960 0.036 0.000 0.246 190 G HA3 -0.222 3.760 3.960 0.036 0.000 0.246 190 G C -0.375 174.529 174.900 0.007 0.000 0.990 190 G CA 0.073 45.169 45.100 -0.007 0.000 0.627 190 G HN 0.713 nan 8.290 nan 0.000 0.522 191 D N 1.540 121.953 120.400 0.021 0.000 2.455 191 D HA 0.433 5.094 4.640 0.036 0.000 0.241 191 D C 0.798 177.145 176.300 0.078 0.000 1.138 191 D CA 0.717 54.743 54.000 0.045 0.000 0.877 191 D CB 0.555 41.374 40.800 0.032 0.000 1.187 191 D HN 0.537 nan 8.370 nan 0.000 0.451 192 Q N 0.411 120.298 119.800 0.145 0.000 2.309 192 Q HA 0.653 5.014 4.340 0.036 0.000 0.264 192 Q C -1.003 175.170 176.000 0.288 0.000 1.008 192 Q CA -0.959 54.996 55.803 0.254 0.000 0.853 192 Q CB 2.342 31.261 28.738 0.302 0.000 1.314 192 Q HN 0.177 nan 8.270 nan 0.000 0.448 193 V N 1.944 122.055 119.914 0.327 0.000 2.709 193 V HA 0.693 4.834 4.120 0.036 0.000 0.308 193 V C -1.141 175.172 176.094 0.366 0.000 1.062 193 V CA -0.809 61.502 62.300 0.019 0.000 0.901 193 V CB 0.978 32.451 31.823 -0.583 0.000 1.003 193 V HN 0.908 nan 8.190 nan 0.000 0.425 194 W N 2.692 123.996 121.300 0.006 0.000 3.005 194 W HA 0.840 5.527 4.660 0.045 0.000 0.343 194 W C -2.093 174.322 176.519 -0.173 0.000 1.243 194 W CA -1.187 56.181 57.345 0.039 0.000 1.186 194 W CB 1.116 30.602 29.460 0.043 0.000 1.453 194 W HN 0.315 nan 8.180 nan 0.000 0.575 195 V N 2.202 122.072 119.914 -0.073 0.000 2.394 195 V HA 0.360 4.501 4.120 0.036 0.000 0.282 195 V C -0.268 175.833 176.094 0.011 0.000 1.031 195 V CA -0.663 61.490 62.300 -0.244 0.000 0.881 195 V CB 0.988 32.526 31.823 -0.476 0.000 0.982 195 V HN 0.585 nan 8.190 nan 0.000 0.451 196 E N 3.830 124.005 120.200 -0.042 0.000 2.183 196 E HA 0.430 4.801 4.350 0.036 0.000 0.271 196 E C -0.632 175.941 176.600 -0.046 0.000 0.919 196 E CA -0.854 55.568 56.400 0.036 0.000 0.781 196 E CB 2.205 31.966 29.700 0.102 0.000 1.140 196 E HN 0.732 nan 8.360 nan 0.000 0.402 197 K N 1.946 122.329 120.400 -0.029 0.000 2.098 197 K HA 0.250 4.591 4.320 0.036 0.000 0.261 197 K C -0.222 176.375 176.600 -0.004 0.000 0.987 197 K CA -0.782 55.487 56.287 -0.030 0.000 0.916 197 K CB 1.010 33.491 32.500 -0.031 0.000 1.039 197 K HN 0.279 nan 8.250 nan 0.000 0.455 198 D N 2.701 123.104 120.400 0.005 0.000 2.417 198 D HA 0.025 4.687 4.640 0.036 0.000 0.250 198 D C -1.327 174.983 176.300 0.016 0.000 1.166 198 D CA -2.000 52.008 54.000 0.013 0.000 0.881 198 D CB 1.222 42.035 40.800 0.021 0.000 1.164 198 D HN 0.354 nan 8.370 nan 0.000 0.467 199 P HA -0.135 nan 4.420 nan 0.000 0.218 199 P C 0.741 178.050 177.300 0.015 0.000 1.148 199 P CA 0.980 64.086 63.100 0.011 0.000 0.822 199 P CB 0.407 32.111 31.700 0.007 0.000 0.784 200 K N -0.240 120.171 120.400 0.018 0.000 2.426 200 K HA 0.098 4.440 4.320 0.036 0.000 0.193 200 K C 0.526 177.148 176.600 0.036 0.000 1.028 200 K CA 0.451 56.750 56.287 0.020 0.000 1.047 200 K CB 0.279 32.788 32.500 0.016 0.000 0.821 200 K HN 0.285 nan 8.250 nan 0.000 0.513 201 K N -0.201 120.228 120.400 0.047 0.000 2.803 201 K HA 0.300 4.642 4.320 0.036 0.000 0.229 201 K C -0.244 176.406 176.600 0.083 0.000 1.084 201 K CA -0.259 56.073 56.287 0.075 0.000 1.063 201 K CB 1.612 34.156 32.500 0.073 0.000 1.254 201 K HN 0.030 nan 8.250 nan 0.000 0.551 202 G N 1.446 110.306 108.800 0.100 0.000 5.077 202 G HA2 -0.021 3.961 3.960 0.036 0.000 0.230 202 G HA3 -0.021 3.961 3.960 0.036 0.000 0.230 202 G C -0.923 174.044 174.900 0.113 0.000 0.924 202 G CA -0.233 44.915 45.100 0.080 0.000 0.770 202 G HN 0.531 nan 8.290 nan 0.000 0.512 203 H N 1.193 120.328 119.070 0.109 0.000 2.800 203 H HA 0.413 4.990 4.556 0.035 0.000 0.291 203 H C -0.752 174.667 175.328 0.152 0.000 1.076 203 H CA 0.218 56.360 56.048 0.157 0.000 1.452 203 H CB 0.766 30.700 29.762 0.287 0.000 1.461 203 H HN 0.095 nan 8.280 nan 0.000 0.488 204 I N 6.449 126.808 120.570 -0.353 0.000 2.433 204 I HA 0.039 4.230 4.170 0.036 0.000 0.292 204 I C -0.414 175.497 176.117 -0.344 0.000 1.001 204 I CA -1.125 60.042 61.300 -0.221 0.000 1.119 204 I CB 1.355 39.273 38.000 -0.137 0.000 1.289 204 I HN 0.525 nan 8.210 nan 0.000 0.438 205 Y N 5.801 125.990 120.300 -0.185 0.000 2.717 205 Y HA 0.068 4.639 4.550 0.035 0.000 0.330 205 Y C 0.110 175.991 175.900 -0.031 0.000 1.217 205 Y CA 0.198 58.285 58.100 -0.022 0.000 1.506 205 Y CB 0.493 39.045 38.460 0.154 0.000 1.268 205 Y HN 0.555 nan 8.280 nan 0.000 0.561 206 Q N 5.035 124.426 119.800 -0.683 0.000 2.341 206 Q HA 0.691 5.052 4.340 0.036 0.000 0.268 206 Q C -0.741 174.747 176.000 -0.853 0.000 1.013 206 Q CA -0.028 55.435 55.803 -0.566 0.000 0.798 206 Q CB 1.398 29.968 28.738 -0.280 0.000 1.253 206 Q HN 1.032 nan 8.270 nan 0.000 0.457 207 G N 0.834 109.288 108.800 -0.577 0.000 2.327 207 G HA2 0.240 4.221 3.960 0.036 0.000 0.291 207 G HA3 0.240 4.221 3.960 0.036 0.000 0.291 207 G C -0.411 174.569 174.900 0.133 0.000 1.290 207 G CA -0.136 44.818 45.100 -0.244 0.000 0.857 207 G HN 0.801 nan 8.290 nan 0.000 0.520 208 S N -1.354 114.475 115.700 0.215 0.000 2.523 208 S HA 0.213 4.704 4.470 0.036 0.000 0.217 208 S C 1.299 176.001 174.600 0.169 0.000 0.996 208 S CA 0.980 59.282 58.200 0.169 0.000 0.921 208 S CB 0.479 63.742 63.200 0.105 0.000 0.829 208 S HN 0.584 nan 8.310 nan 0.000 0.495 209 E N 1.639 121.980 120.200 0.235 0.000 2.051 209 E HA 0.146 4.517 4.350 0.036 0.000 0.192 209 E C 0.915 177.463 176.600 -0.086 0.000 0.991 209 E CA 1.153 57.603 56.400 0.083 0.000 0.799 209 E CB 0.018 29.797 29.700 0.132 0.000 0.748 209 E HN 0.711 nan 8.360 nan 0.000 0.449 210 A N 0.103 122.813 122.820 -0.185 0.000 2.583 210 A HA 0.431 4.772 4.320 0.036 0.000 0.289 210 A C -1.582 175.946 177.584 -0.094 0.000 1.151 210 A CA -0.851 51.028 52.037 -0.263 0.000 0.695 210 A CB 1.576 20.212 19.000 -0.608 0.000 1.290 210 A HN -0.067 nan 8.150 nan 0.000 0.419 211 D N 0.245 120.602 120.400 -0.071 0.000 2.433 211 D HA 0.645 5.306 4.640 0.036 0.000 0.236 211 D C -0.882 175.462 176.300 0.074 0.000 1.026 211 D CA -0.069 53.957 54.000 0.043 0.000 0.884 211 D CB 2.185 43.015 40.800 0.051 0.000 1.384 211 D HN 0.342 nan 8.370 nan 0.000 0.477 212 S N 0.335 116.134 115.700 0.165 0.000 2.503 212 S HA 0.577 5.068 4.470 0.036 0.000 0.301 212 S C -0.693 174.133 174.600 0.375 0.000 1.087 212 S CA -0.715 57.641 58.200 0.260 0.000 1.042 212 S CB 2.263 65.630 63.200 0.280 0.000 1.043 212 S HN 0.286 nan 8.310 nan 0.000 0.489 213 V N 3.910 124.020 119.914 0.327 0.000 2.841 213 V HA 0.793 4.935 4.120 0.036 0.000 0.310 213 V C -2.104 173.964 176.094 -0.043 0.000 1.090 213 V CA -0.770 61.622 62.300 0.153 0.000 0.930 213 V CB 1.894 33.756 31.823 0.064 0.000 1.014 213 V HN 0.795 nan 8.190 nan 0.000 0.425 214 F N 5.023 124.596 119.950 -0.628 0.000 2.536 214 F HA 0.845 5.392 4.527 0.033 0.000 0.322 214 F C -0.316 175.162 175.800 -0.538 0.000 1.144 214 F CA -0.650 56.934 58.000 -0.693 0.000 0.924 214 F CB 1.846 39.999 39.000 -1.411 0.000 1.181 214 F HN 0.506 nan 8.300 nan 0.000 0.438 215 S N 2.615 117.956 115.700 -0.598 0.000 2.599 215 S HA 1.000 5.492 4.470 0.036 0.000 0.287 215 S C -0.468 173.412 174.600 -1.200 0.000 1.105 215 S CA -0.635 56.896 58.200 -1.115 0.000 0.899 215 S CB 1.999 64.902 63.200 -0.494 0.000 1.100 215 S HN 1.071 nan 8.310 nan 0.000 0.482 216 G N 0.781 108.712 108.800 -1.448 0.000 2.703 216 G HA2 0.703 4.685 3.960 0.036 0.000 0.294 216 G HA3 0.703 4.685 3.960 0.036 0.000 0.294 216 G C -1.815 172.779 174.900 -0.509 0.000 1.451 216 G CA -0.758 43.710 45.100 -1.053 0.000 0.869 216 G HN 0.749 nan 8.290 nan 0.000 0.516 217 F N -0.519 119.167 119.950 -0.440 0.000 2.665 217 F HA 0.709 5.260 4.527 0.039 0.000 0.308 217 F C -1.087 174.614 175.800 -0.165 0.000 1.112 217 F CA -1.594 56.313 58.000 -0.154 0.000 0.972 217 F CB 1.366 40.287 39.000 -0.132 0.000 1.295 217 F HN 0.561 nan 8.300 nan 0.000 0.440 218 L N 3.340 124.571 121.223 0.013 0.000 2.453 218 L HA 0.357 4.718 4.340 0.036 0.000 0.272 218 L C 0.025 176.844 176.870 -0.085 0.000 1.182 218 L CA 0.330 54.887 54.840 -0.472 0.000 0.858 218 L CB 0.454 42.259 42.059 -0.423 0.000 1.120 218 L HN 0.828 nan 8.230 nan 0.000 0.474 219 I N 4.272 124.743 120.570 -0.166 0.000 2.512 219 I HA 0.139 4.331 4.170 0.036 0.000 0.247 219 I C -0.185 176.023 176.117 0.152 0.000 1.094 219 I CA 0.459 61.796 61.300 0.062 0.000 1.427 219 I CB -0.064 37.977 38.000 0.067 0.000 1.149 219 I HN 0.635 nan 8.210 nan 0.000 0.438 220 F N -1.272 118.657 119.950 -0.035 0.000 2.665 220 F HA 0.653 5.198 4.527 0.030 0.000 0.308 220 F C -3.356 172.462 175.800 0.030 0.000 1.112 220 F CA -2.855 55.140 58.000 -0.009 0.000 0.972 220 F CB 0.187 39.185 39.000 -0.003 0.000 1.295 220 F HN -0.330 nan 8.300 nan 0.000 0.440 221 P HA 0.342 nan 4.420 nan 0.000 0.274 221 P C -0.701 176.764 177.300 0.276 0.000 1.237 221 P CA -0.279 62.907 63.100 0.143 0.000 0.793 221 P CB 1.518 33.295 31.700 0.129 0.000 0.977 222 S N 0.000 115.822 115.700 0.203 0.000 2.498 222 S HA 0.000 4.491 4.470 0.036 0.000 0.327 222 S CA 0.000 58.348 58.200 0.246 0.000 1.107 222 S CB 0.000 63.317 63.200 0.195 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517