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 2rhk_1_A DATA FIRST_RESID 85 DATA SEQUENCE PASRYITDMT IEELSRDWFM LMPKQKVEGP LCIRIDQAIM DKNIMLKANF DATA SEQUENCE SVIFDRLETL ILLRAFTEEG AIVGEISPLP SFPGHTIEDV KNAIGVLIGG DATA SEQUENCE LEWNDNTVRV SKTLQRFAW 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 85 P HA 0.000 nan 4.420 nan 0.000 0.216 85 P C 0.000 177.264 177.300 -0.061 0.000 1.155 85 P CA 0.000 63.080 63.100 -0.033 0.000 0.800 85 P CB 0.000 31.684 31.700 -0.026 0.000 0.726 86 A N 1.347 124.140 122.820 -0.044 0.000 2.473 86 A HA 0.494 4.819 4.320 0.008 0.000 0.282 86 A C 0.649 178.161 177.584 -0.120 0.000 1.163 86 A CA 0.305 52.310 52.037 -0.054 0.000 0.827 86 A CB -0.525 18.480 19.000 0.008 0.000 1.098 86 A HN 0.441 nan 8.150 nan 0.000 0.515 87 S N 2.114 117.680 115.700 -0.223 0.000 2.580 87 S HA 0.169 4.644 4.470 0.008 0.000 0.266 87 S C 0.843 175.215 174.600 -0.380 0.000 1.354 87 S CA -0.301 57.713 58.200 -0.310 0.000 1.008 87 S CB 0.343 63.311 63.200 -0.387 0.000 0.898 87 S HN 0.760 nan 8.310 nan 0.000 0.555 88 R N 0.089 120.393 120.500 -0.327 0.000 2.641 88 R HA 0.252 4.597 4.340 0.008 0.000 0.269 88 R C -1.122 174.927 176.300 -0.420 0.000 1.074 88 R CA 0.169 56.110 56.100 -0.266 0.000 1.133 88 R CB 0.305 30.483 30.300 -0.203 0.000 1.029 88 R HN 0.554 nan 8.270 nan 0.000 0.488 89 Y N 1.706 121.899 120.300 -0.178 0.000 2.364 89 Y HA 0.342 4.897 4.550 0.008 0.000 0.340 89 Y C 0.086 175.808 175.900 -0.296 0.000 0.975 89 Y CA -0.914 57.053 58.100 -0.222 0.000 1.089 89 Y CB 1.454 39.827 38.460 -0.145 0.000 1.192 89 Y HN 0.212 nan 8.280 nan 0.000 0.454 90 I N 3.103 123.465 120.570 -0.348 0.000 2.359 90 I HA 0.253 4.428 4.170 0.008 0.000 0.294 90 I C 0.060 175.978 176.117 -0.333 0.000 0.987 90 I CA -0.604 60.413 61.300 -0.472 0.000 1.225 90 I CB 1.387 38.749 38.000 -1.064 0.000 1.366 90 I HN 0.640 nan 8.210 nan 0.000 0.466 91 T N 0.569 115.028 114.554 -0.158 0.000 3.150 91 T HA 0.318 4.673 4.350 0.008 0.000 0.383 91 T C 0.336 175.014 174.700 -0.036 0.000 1.313 91 T CA -0.726 61.328 62.100 -0.078 0.000 1.235 91 T CB 0.696 69.530 68.868 -0.055 0.000 1.088 91 T HN 0.339 nan 8.240 nan 0.000 0.556 92 D N 2.226 122.628 120.400 0.003 0.000 2.178 92 D HA 0.068 4.713 4.640 0.008 0.000 0.202 92 D C 0.795 177.085 176.300 -0.018 0.000 0.974 92 D CA 1.122 55.135 54.000 0.021 0.000 0.841 92 D CB 0.089 40.941 40.800 0.086 0.000 0.953 92 D HN 0.555 nan 8.370 nan 0.000 0.478 93 M N 0.380 119.984 119.600 0.007 0.000 2.367 93 M HA 0.179 4.664 4.480 0.008 0.000 0.339 93 M C 0.572 176.863 176.300 -0.016 0.000 1.177 93 M CA -0.446 54.848 55.300 -0.010 0.000 1.068 93 M CB 1.860 34.510 32.600 0.082 0.000 1.602 93 M HN -0.140 nan 8.290 nan 0.000 0.457 94 T N -1.428 113.108 114.554 -0.031 0.000 2.816 94 T HA 0.362 4.717 4.350 0.008 0.000 0.282 94 T C 1.225 175.928 174.700 0.004 0.000 0.993 94 T CA -0.728 61.360 62.100 -0.021 0.000 0.994 94 T CB 0.761 69.611 68.868 -0.030 0.000 1.025 94 T HN 0.597 nan 8.240 nan 0.000 0.529 95 I N 0.260 120.829 120.570 -0.000 0.000 2.264 95 I HA -0.153 4.022 4.170 0.008 0.000 0.248 95 I C 2.947 179.081 176.117 0.027 0.000 1.111 95 I CA 1.486 62.791 61.300 0.008 0.000 1.382 95 I CB -0.404 37.595 38.000 -0.002 0.000 1.060 95 I HN 0.794 nan 8.210 nan 0.000 0.418 96 E N 1.551 121.767 120.200 0.027 0.000 2.051 96 E HA -0.239 4.116 4.350 0.008 0.000 0.192 96 E C 1.944 178.589 176.600 0.075 0.000 0.991 96 E CA 1.596 58.022 56.400 0.043 0.000 0.799 96 E CB -0.032 29.688 29.700 0.033 0.000 0.748 96 E HN 0.528 nan 8.360 nan 0.000 0.449 97 E N 0.282 120.532 120.200 0.083 0.000 2.118 97 E HA -0.196 4.159 4.350 0.008 0.000 0.195 97 E C 2.175 178.880 176.600 0.176 0.000 0.992 97 E CA 0.912 57.412 56.400 0.167 0.000 0.804 97 E CB -0.141 29.650 29.700 0.152 0.000 0.741 97 E HN 0.127 nan 8.360 nan 0.000 0.458 98 L N 0.363 121.658 121.223 0.120 0.000 2.141 98 L HA -0.073 4.272 4.340 0.008 0.000 0.209 98 L C 1.912 178.839 176.870 0.095 0.000 1.094 98 L CA 1.554 56.457 54.840 0.105 0.000 0.763 98 L CB 0.077 42.178 42.059 0.070 0.000 0.908 98 L HN -0.107 nan 8.230 nan 0.000 0.437 99 S N -1.247 114.503 115.700 0.084 0.000 2.503 99 S HA 0.100 4.575 4.470 0.008 0.000 0.217 99 S C 0.998 175.655 174.600 0.095 0.000 0.999 99 S CA -0.238 58.008 58.200 0.076 0.000 0.914 99 S CB -0.177 63.055 63.200 0.054 0.000 0.782 99 S HN 0.328 nan 8.310 nan 0.000 0.520 100 R N 2.200 122.770 120.500 0.116 0.000 2.679 100 R HA 0.045 4.390 4.340 0.008 0.000 0.268 100 R C -1.098 175.314 176.300 0.186 0.000 1.044 100 R CA 0.403 56.585 56.100 0.136 0.000 1.105 100 R CB 0.274 30.662 30.300 0.147 0.000 0.989 100 R HN 0.131 nan 8.270 nan 0.000 0.447 101 D N 3.683 124.192 120.400 0.181 0.000 2.198 101 D HA 0.311 4.956 4.640 0.008 0.000 0.247 101 D C -0.389 176.085 176.300 0.290 0.000 1.010 101 D CA -0.142 53.977 54.000 0.198 0.000 0.880 101 D CB 1.099 41.954 40.800 0.092 0.000 1.209 101 D HN 0.460 nan 8.370 nan 0.000 0.451 102 W N 1.056 122.380 121.300 0.040 0.000 2.929 102 W HA 0.649 5.314 4.660 0.008 0.000 0.345 102 W C -1.754 174.840 176.519 0.124 0.000 1.151 102 W CA -1.443 55.942 57.345 0.066 0.000 1.111 102 W CB 0.178 29.643 29.460 0.009 0.000 1.449 102 W HN 0.240 nan 8.180 nan 0.000 0.572 103 F N 2.340 122.332 119.950 0.070 0.000 2.508 103 F HA 0.695 5.227 4.527 0.008 0.000 0.325 103 F C -0.826 174.952 175.800 -0.037 0.000 1.090 103 F CA -1.362 56.584 58.000 -0.090 0.000 0.945 103 F CB 1.759 40.755 39.000 -0.007 0.000 1.156 103 F HN 0.217 nan 8.300 nan 0.000 0.463 104 M N 7.227 126.250 119.600 -0.961 0.000 2.227 104 M HA 0.261 4.745 4.480 0.008 0.000 0.335 104 M C 0.149 175.788 176.300 -1.102 0.000 1.053 104 M CA -0.849 54.029 55.300 -0.703 0.000 0.973 104 M CB 1.982 34.289 32.600 -0.489 0.000 1.623 104 M HN 0.817 nan 8.290 nan 0.000 0.434 105 L N 3.856 124.739 121.223 -0.567 0.000 2.109 105 L HA 0.156 4.500 4.340 0.008 0.000 0.207 105 L C 0.425 177.178 176.870 -0.195 0.000 1.086 105 L CA 1.940 56.612 54.840 -0.280 0.000 0.760 105 L CB 0.169 42.259 42.059 0.053 0.000 0.910 105 L HN 0.690 nan 8.230 nan 0.000 0.437 106 M N 1.044 120.551 119.600 -0.155 0.000 2.236 106 M HA 0.330 4.815 4.480 0.008 0.000 0.228 106 M C -2.350 173.879 176.300 -0.119 0.000 0.906 106 M CA -1.778 53.464 55.300 -0.097 0.000 0.761 106 M CB 1.168 33.751 32.600 -0.029 0.000 1.439 106 M HN -0.134 nan 8.290 nan 0.000 0.394 107 P HA 0.035 nan 4.420 nan 0.000 0.265 107 P C -0.858 176.377 177.300 -0.110 0.000 1.193 107 P CA 0.231 63.222 63.100 -0.182 0.000 0.765 107 P CB 0.559 32.123 31.700 -0.226 0.000 0.823 108 K N 2.853 123.200 120.400 -0.087 0.000 2.507 108 K HA 0.387 4.712 4.320 0.008 0.000 0.251 108 K C -0.859 175.708 176.600 -0.055 0.000 0.943 108 K CA -0.511 55.740 56.287 -0.058 0.000 0.794 108 K CB 2.780 35.259 32.500 -0.035 0.000 1.188 108 K HN 0.490 nan 8.250 nan 0.000 0.428 109 Q N 2.401 122.167 119.800 -0.056 0.000 2.315 109 Q HA 0.377 4.722 4.340 0.008 0.000 0.273 109 Q C -1.723 174.252 176.000 -0.042 0.000 1.053 109 Q CA -0.588 55.186 55.803 -0.048 0.000 0.817 109 Q CB 2.508 31.208 28.738 -0.063 0.000 1.326 109 Q HN 0.549 nan 8.270 nan 0.000 0.423 110 K N 2.834 123.212 120.400 -0.036 0.000 2.482 110 K HA 0.450 4.775 4.320 0.008 0.000 0.251 110 K C -1.706 174.872 176.600 -0.037 0.000 0.936 110 K CA -0.583 55.682 56.287 -0.038 0.000 0.791 110 K CB 2.116 34.590 32.500 -0.043 0.000 1.213 110 K HN 0.425 nan 8.250 nan 0.000 0.428 111 V N 4.166 124.060 119.914 -0.033 0.000 2.348 111 V HA 0.244 4.369 4.120 0.008 0.000 0.270 111 V C -0.475 175.588 176.094 -0.052 0.000 1.037 111 V CA -0.347 61.931 62.300 -0.038 0.000 0.872 111 V CB 1.110 32.923 31.823 -0.016 0.000 1.002 111 V HN 0.754 nan 8.190 nan 0.000 0.464 112 E N 4.023 124.180 120.200 -0.072 0.000 2.141 112 E HA 0.542 4.897 4.350 0.008 0.000 0.259 112 E C 0.753 177.286 176.600 -0.113 0.000 0.883 112 E CA 0.295 56.649 56.400 -0.076 0.000 0.744 112 E CB 1.727 31.388 29.700 -0.065 0.000 1.150 112 E HN 0.907 nan 8.360 nan 0.000 0.420 113 G N 5.386 114.116 108.800 -0.118 0.000 2.550 113 G HA2 -0.277 3.688 3.960 0.008 0.000 0.277 113 G HA3 -0.277 3.688 3.960 0.008 0.000 0.277 113 G C -1.619 173.075 174.900 -0.342 0.000 1.190 113 G CA -0.054 44.941 45.100 -0.174 0.000 0.971 113 G HN 0.552 nan 8.290 nan 0.000 0.559 114 P HA 0.303 nan 4.420 nan 0.000 0.257 114 P C 0.261 177.314 177.300 -0.411 0.000 1.325 114 P CA 0.487 63.100 63.100 -0.812 0.000 0.850 114 P CB -0.048 31.265 31.700 -0.645 0.000 1.324 115 L N -0.423 120.642 121.223 -0.264 0.000 2.354 115 L HA 0.508 4.853 4.340 0.008 0.000 0.269 115 L C -0.092 176.713 176.870 -0.109 0.000 1.005 115 L CA -1.111 53.622 54.840 -0.179 0.000 0.819 115 L CB 2.376 44.313 42.059 -0.204 0.000 1.311 115 L HN -0.159 nan 8.230 nan 0.000 0.423 116 C N 3.894 123.155 119.300 -0.065 0.000 2.322 116 C HA 0.667 5.132 4.460 0.008 0.000 0.324 116 C C -0.107 174.866 174.990 -0.028 0.000 1.284 116 C CA -0.504 58.494 59.018 -0.034 0.000 1.606 116 C CB -0.350 27.388 27.740 -0.003 0.000 2.251 116 C HN 0.632 nan 8.230 nan 0.000 0.502 117 I N 6.082 126.635 120.570 -0.029 0.000 2.377 117 I HA 0.563 4.738 4.170 0.008 0.000 0.293 117 I C 0.172 176.295 176.117 0.009 0.000 0.987 117 I CA -0.297 60.992 61.300 -0.018 0.000 1.185 117 I CB 1.095 39.072 38.000 -0.038 0.000 1.341 117 I HN 0.591 nan 8.210 nan 0.000 0.455 118 R N 6.180 126.717 120.500 0.063 0.000 2.686 118 R HA 0.802 5.147 4.340 0.008 0.000 0.283 118 R C -1.281 175.136 176.300 0.196 0.000 0.978 118 R CA -0.835 55.332 56.100 0.112 0.000 0.897 118 R CB 3.080 33.477 30.300 0.161 0.000 1.192 118 R HN 0.597 nan 8.270 nan 0.000 0.457 119 I N 0.699 121.367 120.570 0.163 0.000 2.787 119 I HA 0.208 4.383 4.170 0.008 0.000 0.294 119 I C -1.687 174.514 176.117 0.139 0.000 1.365 119 I CA -0.705 60.701 61.300 0.177 0.000 1.029 119 I CB 2.453 40.492 38.000 0.065 0.000 1.313 119 I HN 0.546 nan 8.210 nan 0.000 0.431 120 D N 5.580 126.090 120.400 0.182 0.000 2.339 120 D HA 0.120 4.765 4.640 0.008 0.000 0.241 120 D C 0.611 176.950 176.300 0.065 0.000 1.183 120 D CA 0.206 54.265 54.000 0.098 0.000 0.859 120 D CB 1.623 42.511 40.800 0.147 0.000 1.067 120 D HN 0.653 nan 8.370 nan 0.000 0.484 121 Q N 3.242 123.064 119.800 0.036 0.000 2.364 121 Q HA -0.137 4.208 4.340 0.008 0.000 0.209 121 Q C 1.205 177.246 176.000 0.068 0.000 0.977 121 Q CA 1.169 57.007 55.803 0.059 0.000 0.885 121 Q CB 0.169 28.933 28.738 0.044 0.000 0.941 121 Q HN 0.550 nan 8.270 nan 0.000 0.464 122 A N 0.294 123.144 122.820 0.049 0.000 2.119 122 A HA 0.077 4.402 4.320 0.008 0.000 0.216 122 A C 0.726 178.345 177.584 0.058 0.000 1.152 122 A CA 0.026 52.094 52.037 0.053 0.000 0.708 122 A CB 0.125 19.154 19.000 0.048 0.000 0.805 122 A HN 0.319 nan 8.150 nan 0.000 0.460 123 I N 1.277 121.884 120.570 0.062 0.000 2.452 123 I HA 0.303 4.478 4.170 0.008 0.000 0.287 123 I C 0.034 176.177 176.117 0.043 0.000 1.079 123 I CA 0.766 62.098 61.300 0.053 0.000 1.387 123 I CB -0.153 37.877 38.000 0.049 0.000 1.404 123 I HN 0.314 nan 8.210 nan 0.000 0.522 124 M N 4.532 124.150 119.600 0.031 0.000 2.631 124 M HA 0.342 4.826 4.480 0.008 0.000 0.288 124 M C -0.138 176.167 176.300 0.008 0.000 1.260 124 M CA -0.760 54.550 55.300 0.017 0.000 0.842 124 M CB 2.085 34.688 32.600 0.004 0.000 1.743 124 M HN 0.408 nan 8.290 nan 0.000 0.461 125 D N 0.423 120.822 120.400 -0.002 0.000 2.811 125 D HA -0.153 4.492 4.640 0.008 0.000 0.231 125 D C -0.571 175.731 176.300 0.004 0.000 1.157 125 D CA 1.329 55.327 54.000 -0.004 0.000 0.716 125 D CB -0.979 39.817 40.800 -0.007 0.000 1.077 125 D HN 0.521 nan 8.370 nan 0.000 0.428 126 K N -0.061 120.344 120.400 0.008 0.000 2.295 126 K HA 0.382 4.707 4.320 0.008 0.000 0.239 126 K C 0.201 176.807 176.600 0.011 0.000 0.991 126 K CA -0.807 55.487 56.287 0.011 0.000 0.845 126 K CB 1.201 33.709 32.500 0.014 0.000 1.197 126 K HN -0.138 nan 8.250 nan 0.000 0.441 127 N N 2.053 120.761 118.700 0.014 0.000 2.419 127 N HA 0.238 4.983 4.740 0.008 0.000 0.264 127 N C -0.772 174.750 175.510 0.019 0.000 1.031 127 N CA -0.080 52.980 53.050 0.016 0.000 0.951 127 N CB 0.669 39.165 38.487 0.016 0.000 1.101 127 N HN 0.329 nan 8.380 nan 0.000 0.488 128 I N 2.299 122.879 120.570 0.016 0.000 2.530 128 I HA 0.387 4.562 4.170 0.008 0.000 0.297 128 I C 0.123 176.254 176.117 0.024 0.000 1.011 128 I CA -0.757 60.552 61.300 0.015 0.000 1.107 128 I CB 1.619 39.612 38.000 -0.012 0.000 1.285 128 I HN 0.354 nan 8.210 nan 0.000 0.436 129 M N 7.069 126.702 119.600 0.055 0.000 2.253 129 M HA 0.491 4.976 4.480 0.008 0.000 0.314 129 M C -1.698 174.658 176.300 0.092 0.000 1.019 129 M CA -0.233 55.104 55.300 0.061 0.000 0.932 129 M CB 1.428 34.064 32.600 0.060 0.000 1.606 129 M HN 0.342 nan 8.290 nan 0.000 0.430 130 L N 5.357 126.602 121.223 0.036 0.000 2.290 130 L HA 0.492 4.837 4.340 0.008 0.000 0.284 130 L C -0.165 176.757 176.870 0.088 0.000 1.078 130 L CA -0.389 54.466 54.840 0.025 0.000 0.815 130 L CB 0.721 42.728 42.059 -0.087 0.000 1.162 130 L HN 0.711 nan 8.230 nan 0.000 0.435 131 K N 2.563 123.065 120.400 0.170 0.000 2.375 131 K HA 0.882 5.207 4.320 0.008 0.000 0.249 131 K C -1.033 175.687 176.600 0.201 0.000 0.942 131 K CA -0.645 55.751 56.287 0.181 0.000 0.806 131 K CB 2.762 35.360 32.500 0.163 0.000 1.227 131 K HN 0.681 nan 8.250 nan 0.000 0.430 132 A N 1.905 124.872 122.820 0.246 0.000 2.594 132 A HA 0.632 4.957 4.320 0.008 0.000 0.291 132 A C -1.658 176.147 177.584 0.368 0.000 1.105 132 A CA -0.893 51.330 52.037 0.310 0.000 0.694 132 A CB 1.396 20.579 19.000 0.305 0.000 1.291 132 A HN 0.667 nan 8.150 nan 0.000 0.410 133 N N 0.243 119.141 118.700 0.330 0.000 2.399 133 N HA 0.831 5.576 4.740 0.008 0.000 0.280 133 N C -1.160 174.546 175.510 0.327 0.000 1.008 133 N CA -0.066 53.087 53.050 0.172 0.000 0.894 133 N CB 1.254 39.802 38.487 0.103 0.000 1.273 133 N HN 0.636 nan 8.380 nan 0.000 0.486 134 F N -1.455 118.565 119.950 0.116 0.000 2.741 134 F HA 0.665 5.197 4.527 0.008 0.000 0.311 134 F C -0.323 175.495 175.800 0.029 0.000 1.149 134 F CA -1.333 56.726 58.000 0.098 0.000 0.930 134 F CB 0.619 39.656 39.000 0.061 0.000 1.312 134 F HN 0.252 nan 8.300 nan 0.000 0.450 135 S N 0.968 116.714 115.700 0.077 0.000 2.654 135 S HA 0.880 5.355 4.470 0.008 0.000 0.283 135 S C -0.589 173.924 174.600 -0.144 0.000 1.180 135 S CA -0.089 57.935 58.200 -0.293 0.000 1.021 135 S CB 1.637 64.526 63.200 -0.518 0.000 1.018 135 S HN 1.680 nan 8.310 nan 0.000 0.532 136 V N -0.318 119.403 119.914 -0.322 0.000 2.914 136 V HA 0.868 4.993 4.120 0.008 0.000 0.314 136 V C -0.621 175.283 176.094 -0.317 0.000 1.084 136 V CA -0.962 61.152 62.300 -0.310 0.000 0.963 136 V CB 1.364 32.790 31.823 -0.661 0.000 1.025 136 V HN 1.107 nan 8.190 nan 0.000 0.432 137 I N 2.528 122.930 120.570 -0.279 0.000 2.787 137 I HA 0.571 4.746 4.170 0.008 0.000 0.294 137 I C -0.946 175.005 176.117 -0.277 0.000 1.365 137 I CA -0.702 60.335 61.300 -0.439 0.000 1.029 137 I CB 1.888 39.446 38.000 -0.737 0.000 1.313 137 I HN 0.800 nan 8.210 nan 0.000 0.431 138 F N 4.832 124.790 119.950 0.015 0.000 3.067 138 F HA -0.199 4.333 4.527 0.008 0.000 0.279 138 F C 0.917 176.772 175.800 0.092 0.000 0.945 138 F CA 1.314 59.340 58.000 0.043 0.000 0.948 138 F CB -2.759 36.260 39.000 0.032 0.000 0.898 138 F HN 0.830 nan 8.300 nan 0.000 0.746 139 D N -0.178 120.386 120.400 0.274 0.000 2.870 139 D HA -0.257 4.388 4.640 0.008 0.000 0.228 139 D C 0.489 177.061 176.300 0.453 0.000 1.147 139 D CA 1.756 55.978 54.000 0.370 0.000 0.757 139 D CB -0.234 40.727 40.800 0.268 0.000 1.091 139 D HN 0.948 nan 8.370 nan 0.000 0.429 140 R N -1.273 119.428 120.500 0.335 0.000 2.710 140 R HA 0.583 4.928 4.340 0.008 0.000 0.270 140 R C -0.698 175.694 176.300 0.153 0.000 1.021 140 R CA -1.183 55.103 56.100 0.310 0.000 0.889 140 R CB 0.631 31.055 30.300 0.207 0.000 1.243 140 R HN 0.088 nan 8.270 nan 0.000 0.464 141 L N 1.566 122.884 121.223 0.159 0.000 2.525 141 L HA 0.057 4.402 4.340 0.008 0.000 0.278 141 L C 0.767 177.664 176.870 0.045 0.000 1.218 141 L CA 0.590 55.475 54.840 0.075 0.000 0.878 141 L CB 0.833 42.816 42.059 -0.126 0.000 1.127 141 L HN 1.022 nan 8.230 nan 0.000 0.492 142 E N 1.725 121.945 120.200 0.033 0.000 2.290 142 E HA 0.132 4.487 4.350 0.008 0.000 0.195 142 E C -0.482 176.110 176.600 -0.014 0.000 0.938 142 E CA 0.088 56.467 56.400 -0.036 0.000 1.018 142 E CB 0.735 30.352 29.700 -0.139 0.000 1.042 142 E HN 0.702 nan 8.360 nan 0.000 0.483 143 T N 1.706 116.280 114.554 0.033 0.000 2.881 143 T HA 0.350 4.705 4.350 0.008 0.000 0.291 143 T C -0.962 173.934 174.700 0.326 0.000 0.990 143 T CA -0.575 61.571 62.100 0.078 0.000 0.976 143 T CB 1.597 70.435 68.868 -0.051 0.000 0.970 143 T HN 0.144 nan 8.240 nan 0.000 0.438 144 L N 4.996 126.572 121.223 0.587 0.000 2.367 144 L HA 0.351 4.696 4.340 0.008 0.000 0.275 144 L C 0.611 177.656 176.870 0.291 0.000 1.129 144 L CA 0.050 55.087 54.840 0.329 0.000 0.839 144 L CB 0.099 42.200 42.059 0.069 0.000 1.133 144 L HN 0.567 nan 8.230 nan 0.000 0.453 145 I N 4.454 125.178 120.570 0.258 0.000 2.556 145 I HA 0.233 4.408 4.170 0.008 0.000 0.251 145 I C 0.069 176.271 176.117 0.142 0.000 1.105 145 I CA 0.556 61.974 61.300 0.196 0.000 1.436 145 I CB -0.366 37.739 38.000 0.176 0.000 1.139 145 I HN 0.549 nan 8.210 nan 0.000 0.438 146 L N -0.161 121.149 121.223 0.144 0.000 2.643 146 L HA 0.494 4.839 4.340 0.008 0.000 0.256 146 L C -1.795 175.139 176.870 0.106 0.000 0.931 146 L CA -0.303 54.598 54.840 0.102 0.000 0.895 146 L CB 2.027 44.145 42.059 0.098 0.000 1.430 146 L HN -0.004 nan 8.230 nan 0.000 0.419 147 L N 4.036 125.288 121.223 0.048 0.000 2.385 147 L HA 0.771 5.116 4.340 0.008 0.000 0.273 147 L C -1.141 175.704 176.870 -0.041 0.000 0.990 147 L CA -0.336 54.520 54.840 0.026 0.000 0.821 147 L CB 1.549 43.589 42.059 -0.032 0.000 1.279 147 L HN 0.776 nan 8.230 nan 0.000 0.412 148 R N 3.274 123.742 120.500 -0.053 0.000 2.795 148 R HA 0.781 5.126 4.340 0.008 0.000 0.275 148 R C -1.203 174.895 176.300 -0.337 0.000 0.981 148 R CA -0.833 55.082 56.100 -0.308 0.000 0.917 148 R CB 2.201 32.179 30.300 -0.536 0.000 1.202 148 R HN 0.702 nan 8.270 nan 0.000 0.469 149 A N 2.803 125.306 122.820 -0.528 0.000 2.260 149 A HA 0.630 4.954 4.320 0.008 0.000 0.314 149 A C -1.096 176.177 177.584 -0.518 0.000 1.257 149 A CA -0.330 51.495 52.037 -0.354 0.000 0.871 149 A CB 0.128 18.959 19.000 -0.282 0.000 1.166 149 A HN 0.508 nan 8.150 nan 0.000 0.522 150 F N 1.265 121.124 119.950 -0.151 0.000 2.480 150 F HA 0.526 5.058 4.527 0.009 0.000 0.329 150 F C 1.286 177.037 175.800 -0.083 0.000 1.091 150 F CA -0.192 57.733 58.000 -0.125 0.000 0.972 150 F CB 2.260 41.205 39.000 -0.092 0.000 1.150 150 F HN 0.663 nan 8.300 nan 0.000 0.467 151 T N -1.970 112.650 114.554 0.109 0.000 2.788 151 T HA 0.224 4.579 4.350 0.008 0.000 0.280 151 T C 0.909 175.658 174.700 0.082 0.000 0.984 151 T CA -0.577 61.562 62.100 0.065 0.000 0.972 151 T CB 0.834 69.727 68.868 0.040 0.000 1.039 151 T HN 0.708 nan 8.240 nan 0.000 0.530 152 E N 0.105 120.334 120.200 0.048 0.000 2.204 152 E HA -0.123 4.232 4.350 0.008 0.000 0.195 152 E C 1.534 178.153 176.600 0.032 0.000 0.990 152 E CA 1.012 57.432 56.400 0.033 0.000 0.821 152 E CB -0.041 29.672 29.700 0.021 0.000 0.750 152 E HN 0.653 nan 8.360 nan 0.000 0.477 153 E N -0.729 119.496 120.200 0.043 0.000 2.502 153 E HA 0.059 4.414 4.350 0.008 0.000 0.194 153 E C 0.978 177.614 176.600 0.059 0.000 1.062 153 E CA 0.549 56.974 56.400 0.041 0.000 0.867 153 E CB 0.487 30.212 29.700 0.041 0.000 0.888 153 E HN 0.351 nan 8.360 nan 0.000 0.510 154 G N -0.238 108.617 108.800 0.092 0.000 2.176 154 G HA2 -0.286 3.679 3.960 0.008 0.000 0.253 154 G HA3 -0.286 3.679 3.960 0.008 0.000 0.253 154 G C 0.440 175.500 174.900 0.267 0.000 0.979 154 G CA 0.016 45.208 45.100 0.154 0.000 0.641 154 G HN 0.529 nan 8.290 nan 0.000 0.530 155 A N 0.032 122.946 122.820 0.157 0.000 2.354 155 A HA 0.729 5.054 4.320 0.008 0.000 0.269 155 A C 0.526 178.056 177.584 -0.090 0.000 1.109 155 A CA -0.235 51.847 52.037 0.076 0.000 0.800 155 A CB 0.365 19.401 19.000 0.059 0.000 1.045 155 A HN 0.748 nan 8.150 nan 0.000 0.489 156 I N 2.546 122.941 120.570 -0.292 0.000 2.395 156 I HA 0.236 4.411 4.170 0.008 0.000 0.289 156 I C 0.923 176.591 176.117 -0.749 0.000 1.023 156 I CA -0.056 60.751 61.300 -0.820 0.000 1.350 156 I CB 1.469 38.769 38.000 -1.167 0.000 1.409 156 I HN 0.548 nan 8.210 nan 0.000 0.507 157 V N 2.037 121.483 119.914 -0.781 0.000 3.398 157 V HA 0.654 4.779 4.120 0.008 0.000 0.298 157 V C 0.356 176.156 176.094 -0.490 0.000 1.496 157 V CA 0.096 62.125 62.300 -0.451 0.000 1.044 157 V CB 0.114 31.841 31.823 -0.161 0.000 0.880 157 V HN 0.824 nan 8.190 nan 0.000 0.443 158 G N -0.073 108.206 108.800 -0.868 0.000 2.601 158 G HA2 0.626 4.591 3.960 0.008 0.000 0.291 158 G HA3 0.626 4.591 3.960 0.008 0.000 0.291 158 G C -1.925 172.725 174.900 -0.417 0.000 1.456 158 G CA -0.038 44.828 45.100 -0.389 0.000 0.804 158 G HN 0.451 nan 8.290 nan 0.000 0.499 159 E N -0.470 119.689 120.200 -0.069 0.000 2.388 159 E HA 0.543 4.898 4.350 0.008 0.000 0.280 159 E C -1.826 174.777 176.600 0.004 0.000 1.019 159 E CA -0.816 55.563 56.400 -0.035 0.000 0.806 159 E CB 2.276 32.062 29.700 0.144 0.000 1.246 159 E HN 0.440 nan 8.360 nan 0.000 0.443 160 I N 2.943 123.497 120.570 -0.028 0.000 2.468 160 I HA 0.328 4.503 4.170 0.008 0.000 0.285 160 I C -0.800 175.302 176.117 -0.025 0.000 1.039 160 I CA -0.556 60.718 61.300 -0.043 0.000 1.074 160 I CB 1.895 39.839 38.000 -0.092 0.000 1.228 160 I HN 0.555 nan 8.210 nan 0.000 0.436 161 S N 6.812 122.504 115.700 -0.014 0.000 2.548 161 S HA 0.703 5.178 4.470 0.008 0.000 0.286 161 S C -2.938 171.652 174.600 -0.015 0.000 1.098 161 S CA -1.624 56.581 58.200 0.008 0.000 0.930 161 S CB 2.376 65.606 63.200 0.051 0.000 1.070 161 S HN 0.279 nan 8.310 nan 0.000 0.480 162 P HA 0.289 nan 4.420 nan 0.000 0.274 162 P C -0.642 176.722 177.300 0.107 0.000 1.231 162 P CA -0.567 62.553 63.100 0.034 0.000 0.790 162 P CB 0.565 32.350 31.700 0.142 0.000 0.951 163 L N 4.193 125.518 121.223 0.169 0.000 2.397 163 L HA 0.131 4.476 4.340 0.008 0.000 0.271 163 L C -1.007 176.041 176.870 0.298 0.000 1.148 163 L CA -1.654 53.348 54.840 0.270 0.000 0.825 163 L CB 0.068 42.410 42.059 0.472 0.000 1.117 163 L HN 0.278 nan 8.230 nan 0.000 0.456 164 P HA -0.214 nan 4.420 nan 0.000 0.215 164 P C 1.616 178.949 177.300 0.055 0.000 1.163 164 P CA 1.621 64.780 63.100 0.099 0.000 0.894 164 P CB 0.106 31.837 31.700 0.051 0.000 0.791 165 S N -1.509 114.160 115.700 -0.052 0.000 2.420 165 S HA -0.167 4.308 4.470 0.008 0.000 0.237 165 S C 0.561 174.914 174.600 -0.412 0.000 1.023 165 S CA 1.027 59.035 58.200 -0.320 0.000 0.991 165 S CB -1.455 61.390 63.200 -0.590 0.000 0.792 165 S HN 0.047 nan 8.310 nan 0.000 0.488 166 F N 2.018 121.996 119.950 0.046 0.000 2.425 166 F HA 0.553 5.085 4.527 0.008 0.000 0.331 166 F C -1.502 174.335 175.800 0.062 0.000 1.085 166 F CA -2.265 55.768 58.000 0.055 0.000 1.028 166 F CB 1.352 40.398 39.000 0.076 0.000 1.177 166 F HN -0.121 nan 8.300 nan 0.000 0.487 167 P HA 0.243 nan 4.420 nan 0.000 0.300 167 P C -0.180 177.140 177.300 0.034 0.000 1.349 167 P CA 0.229 63.390 63.100 0.103 0.000 1.054 167 P CB 1.394 33.128 31.700 0.057 0.000 1.548 168 G N 1.538 110.406 108.800 0.112 0.000 2.675 168 G HA2 0.592 4.557 3.960 0.008 0.000 0.297 168 G HA3 0.592 4.557 3.960 0.008 0.000 0.297 168 G C -0.841 174.089 174.900 0.049 0.000 1.399 168 G CA -0.241 44.871 45.100 0.020 0.000 0.981 168 G HN 0.261 nan 8.290 nan 0.000 0.519 169 H N -0.122 118.962 119.070 0.022 0.000 3.016 169 H HA 0.726 5.287 4.556 0.009 0.000 0.362 169 H C -0.727 174.600 175.328 -0.002 0.000 1.233 169 H CA -0.727 55.310 56.048 -0.018 0.000 1.124 169 H CB 1.630 31.366 29.762 -0.044 0.000 1.850 169 H HN 0.514 nan 8.280 nan 0.000 0.549 170 T N -1.558 113.091 114.554 0.158 0.000 2.923 170 T HA 0.313 4.667 4.350 0.008 0.000 0.281 170 T C 1.226 176.012 174.700 0.143 0.000 0.995 170 T CA -0.833 61.329 62.100 0.103 0.000 0.985 170 T CB 1.525 70.431 68.868 0.064 0.000 1.114 170 T HN 0.687 nan 8.240 nan 0.000 0.548 171 I N 0.191 120.821 120.570 0.099 0.000 2.493 171 I HA -0.074 4.101 4.170 0.008 0.000 0.254 171 I C 2.065 178.227 176.117 0.076 0.000 1.160 171 I CA 1.354 62.706 61.300 0.088 0.000 1.445 171 I CB -0.112 37.934 38.000 0.075 0.000 1.086 171 I HN 0.753 nan 8.210 nan 0.000 0.433 172 E N 0.803 121.043 120.200 0.067 0.000 2.106 172 E HA -0.206 4.149 4.350 0.008 0.000 0.192 172 E C 1.729 178.357 176.600 0.047 0.000 0.984 172 E CA 1.340 57.773 56.400 0.056 0.000 0.806 172 E CB -0.123 29.602 29.700 0.042 0.000 0.750 172 E HN 0.491 nan 8.360 nan 0.000 0.458 173 D N 0.017 120.441 120.400 0.040 0.000 2.117 173 D HA -0.113 4.532 4.640 0.008 0.000 0.197 173 D C 1.996 178.282 176.300 -0.023 0.000 0.987 173 D CA 0.849 54.851 54.000 0.004 0.000 0.829 173 D CB -0.128 40.673 40.800 0.002 0.000 0.961 173 D HN 0.047 nan 8.370 nan 0.000 0.460 174 V N 1.208 121.115 119.914 -0.012 0.000 2.307 174 V HA -0.234 3.891 4.120 0.008 0.000 0.245 174 V C 2.324 178.414 176.094 -0.006 0.000 1.045 174 V CA 1.582 63.850 62.300 -0.053 0.000 1.024 174 V CB -0.353 31.444 31.823 -0.043 0.000 0.651 174 V HN 0.147 nan 8.190 nan 0.000 0.449 175 K N 0.304 120.755 120.400 0.085 0.000 2.057 175 K HA -0.168 4.156 4.320 0.008 0.000 0.207 175 K C 1.967 178.690 176.600 0.204 0.000 1.049 175 K CA 1.884 58.315 56.287 0.239 0.000 0.931 175 K CB -0.366 32.293 32.500 0.265 0.000 0.714 175 K HN 0.573 nan 8.250 nan 0.000 0.440 176 N N 0.576 119.336 118.700 0.101 0.000 2.069 176 N HA -0.194 4.551 4.740 0.008 0.000 0.191 176 N C 1.913 177.433 175.510 0.018 0.000 1.031 176 N CA 1.014 54.103 53.050 0.065 0.000 0.852 176 N CB -0.163 38.338 38.487 0.024 0.000 1.018 176 N HN 0.194 nan 8.380 nan 0.000 0.423 177 A N 1.225 124.027 122.820 -0.030 0.000 1.902 177 A HA -0.108 4.217 4.320 0.008 0.000 0.217 177 A C 2.132 179.649 177.584 -0.113 0.000 1.181 177 A CA 1.040 53.033 52.037 -0.073 0.000 0.623 177 A CB -0.633 18.306 19.000 -0.101 0.000 0.818 177 A HN 0.214 nan 8.150 nan 0.000 0.443 178 I N -0.360 120.109 120.570 -0.168 0.000 2.226 178 I HA -0.209 3.966 4.170 0.008 0.000 0.245 178 I C 2.660 178.572 176.117 -0.341 0.000 1.100 178 I CA 1.113 62.194 61.300 -0.366 0.000 1.374 178 I CB -0.541 37.054 38.000 -0.674 0.000 1.057 178 I HN 0.412 nan 8.210 nan 0.000 0.413 179 G N 0.254 108.991 108.800 -0.106 0.000 2.422 179 G HA2 -0.166 3.799 3.960 0.008 0.000 0.218 179 G HA3 -0.166 3.799 3.960 0.008 0.000 0.218 179 G C 1.693 176.603 174.900 0.018 0.000 1.146 179 G CA 0.738 45.893 45.100 0.092 0.000 0.769 179 G HN 0.246 nan 8.290 nan 0.000 0.547 180 V N 0.519 120.420 119.914 -0.021 0.000 2.379 180 V HA -0.084 4.041 4.120 0.008 0.000 0.245 180 V C 2.625 178.690 176.094 -0.048 0.000 1.044 180 V CA 1.503 63.783 62.300 -0.033 0.000 1.036 180 V CB -0.344 31.453 31.823 -0.042 0.000 0.664 180 V HN 0.357 nan 8.190 nan 0.000 0.453 181 L N 0.130 121.306 121.223 -0.079 0.000 1.994 181 L HA -0.123 4.222 4.340 0.008 0.000 0.208 181 L C 2.183 179.010 176.870 -0.072 0.000 1.071 181 L CA 1.959 56.749 54.840 -0.083 0.000 0.745 181 L CB -0.565 41.420 42.059 -0.123 0.000 0.892 181 L HN 0.210 nan 8.230 nan 0.000 0.431 182 I N -0.442 120.066 120.570 -0.104 0.000 2.286 182 I HA -0.234 3.941 4.170 0.008 0.000 0.248 182 I C 2.420 178.549 176.117 0.020 0.000 1.115 182 I CA 1.257 62.521 61.300 -0.061 0.000 1.392 182 I CB -1.023 36.927 38.000 -0.083 0.000 1.065 182 I HN 0.461 nan 8.210 nan 0.000 0.418 183 G N 0.397 109.215 108.800 0.031 0.000 2.422 183 G HA2 -0.180 3.785 3.960 0.008 0.000 0.218 183 G HA3 -0.180 3.785 3.960 0.008 0.000 0.218 183 G C 1.691 176.643 174.900 0.087 0.000 1.146 183 G CA 0.826 45.964 45.100 0.064 0.000 0.769 183 G HN 0.498 nan 8.290 nan 0.000 0.547 184 G N 0.721 109.547 108.800 0.044 0.000 2.394 184 G HA2 -0.069 3.896 3.960 0.008 0.000 0.215 184 G HA3 -0.069 3.896 3.960 0.008 0.000 0.215 184 G C 1.804 176.787 174.900 0.139 0.000 1.165 184 G CA 0.583 45.726 45.100 0.071 0.000 0.784 184 G HN 0.409 nan 8.290 nan 0.000 0.535 185 L N 0.166 121.436 121.223 0.078 0.000 2.046 185 L HA -0.051 4.293 4.340 0.008 0.000 0.208 185 L C 2.879 179.804 176.870 0.092 0.000 1.077 185 L CA 1.290 56.170 54.840 0.067 0.000 0.747 185 L CB -0.405 41.662 42.059 0.014 0.000 0.896 185 L HN 0.278 nan 8.230 nan 0.000 0.432 186 E N -1.050 119.212 120.200 0.105 0.000 2.150 186 E HA -0.248 4.106 4.350 0.008 0.000 0.193 186 E C 1.918 178.603 176.600 0.142 0.000 0.985 186 E CA 1.052 57.514 56.400 0.103 0.000 0.814 186 E CB -0.164 29.597 29.700 0.102 0.000 0.752 186 E HN 0.492 nan 8.360 nan 0.000 0.466 187 W N 2.171 123.474 121.300 0.005 0.000 2.363 187 W HA -0.094 4.566 4.660 -0.000 0.000 0.296 187 W C 1.283 177.804 176.519 0.004 0.000 1.212 187 W CA 1.040 58.389 57.345 0.006 0.000 1.260 187 W CB 0.016 29.478 29.460 0.004 0.000 1.131 187 W HN -0.087 nan 8.180 nan 0.000 0.530 188 N N 1.150 119.948 118.700 0.164 0.000 2.413 188 N HA -0.046 4.699 4.740 0.008 0.000 0.207 188 N C -0.477 175.016 175.510 -0.028 0.000 1.206 188 N CA 1.108 54.178 53.050 0.035 0.000 0.832 188 N CB -0.663 37.891 38.487 0.113 0.000 1.037 188 N HN 0.099 nan 8.380 nan 0.000 0.467 189 D N -0.509 119.863 120.400 -0.048 0.000 2.870 189 D HA -0.183 4.462 4.640 0.008 0.000 0.228 189 D C -0.620 175.673 176.300 -0.011 0.000 1.147 189 D CA 0.706 54.680 54.000 -0.044 0.000 0.757 189 D CB -1.395 39.360 40.800 -0.075 0.000 1.091 189 D HN 0.371 nan 8.370 nan 0.000 0.429 190 N N 0.214 118.921 118.700 0.010 0.000 2.509 190 N HA 0.243 4.988 4.740 0.008 0.000 0.287 190 N C -0.050 175.470 175.510 0.017 0.000 1.121 190 N CA 0.089 53.146 53.050 0.013 0.000 0.977 190 N CB 1.178 39.675 38.487 0.017 0.000 1.167 190 N HN -0.125 nan 8.380 nan 0.000 0.476 191 T N 1.177 115.740 114.554 0.015 0.000 2.733 191 T HA 0.297 4.652 4.350 0.008 0.000 0.294 191 T C 0.176 174.888 174.700 0.020 0.000 0.956 191 T CA -0.457 61.655 62.100 0.020 0.000 0.987 191 T CB 0.597 69.475 68.868 0.017 0.000 0.920 191 T HN 0.069 nan 8.240 nan 0.000 0.470 192 V N 5.739 125.668 119.914 0.025 0.000 2.398 192 V HA 0.532 4.657 4.120 0.008 0.000 0.286 192 V C 0.342 176.453 176.094 0.029 0.000 1.026 192 V CA -0.834 61.476 62.300 0.016 0.000 0.868 192 V CB 1.315 33.139 31.823 0.001 0.000 0.982 192 V HN 0.727 nan 8.190 nan 0.000 0.443 193 R N 2.766 123.279 120.500 0.022 0.000 2.803 193 R HA 0.819 5.164 4.340 0.008 0.000 0.276 193 R C -1.501 174.811 176.300 0.020 0.000 0.978 193 R CA -0.835 55.287 56.100 0.037 0.000 0.939 193 R CB 2.628 32.951 30.300 0.038 0.000 1.179 193 R HN 0.477 nan 8.270 nan 0.000 0.472 194 V N 1.606 121.546 119.914 0.042 0.000 2.581 194 V HA 0.207 4.332 4.120 0.008 0.000 0.303 194 V C 0.245 176.377 176.094 0.062 0.000 1.041 194 V CA -0.582 61.734 62.300 0.027 0.000 0.907 194 V CB 2.033 33.876 31.823 0.034 0.000 0.994 194 V HN 1.026 nan 8.190 nan 0.000 0.442 195 S N 4.122 119.862 115.700 0.068 0.000 2.569 195 S HA 0.107 4.582 4.470 0.008 0.000 0.274 195 S C 0.940 175.600 174.600 0.101 0.000 1.353 195 S CA -0.068 58.184 58.200 0.085 0.000 1.023 195 S CB 0.359 63.627 63.200 0.113 0.000 0.876 195 S HN 0.700 nan 8.310 nan 0.000 0.540 196 K N 0.556 121.007 120.400 0.084 0.000 2.097 196 K HA -0.096 4.229 4.320 0.008 0.000 0.206 196 K C 2.490 179.145 176.600 0.091 0.000 1.049 196 K CA 1.691 58.019 56.287 0.068 0.000 0.933 196 K CB -0.751 31.774 32.500 0.042 0.000 0.717 196 K HN 0.934 nan 8.250 nan 0.000 0.442 197 T N -0.041 114.621 114.554 0.180 0.000 2.821 197 T HA -0.071 4.284 4.350 0.008 0.000 0.267 197 T C 1.969 176.937 174.700 0.447 0.000 1.046 197 T CA 0.725 63.033 62.100 0.347 0.000 1.139 197 T CB -0.350 68.802 68.868 0.474 0.000 0.871 197 T HN 0.065 nan 8.240 nan 0.000 0.454 198 L N 0.580 121.997 121.223 0.324 0.000 2.083 198 L HA -0.098 4.247 4.340 0.008 0.000 0.209 198 L C 3.224 180.195 176.870 0.168 0.000 1.083 198 L CA 1.478 56.426 54.840 0.181 0.000 0.752 198 L CB -0.525 41.588 42.059 0.090 0.000 0.899 198 L HN 0.364 nan 8.230 nan 0.000 0.433 199 Q N -0.604 119.283 119.800 0.145 0.000 2.050 199 Q HA -0.256 4.089 4.340 0.008 0.000 0.202 199 Q C 2.291 178.304 176.000 0.021 0.000 0.980 199 Q CA 1.572 57.443 55.803 0.114 0.000 0.840 199 Q CB -0.171 28.613 28.738 0.077 0.000 0.898 199 Q HN 0.368 nan 8.270 nan 0.000 0.424 200 R N -0.133 120.320 120.500 -0.078 0.000 2.081 200 R HA -0.134 4.211 4.340 0.008 0.000 0.235 200 R C 1.176 177.253 176.300 -0.371 0.000 1.131 200 R CA 1.485 57.389 56.100 -0.327 0.000 0.960 200 R CB 0.045 29.965 30.300 -0.633 0.000 0.856 200 R HN 0.191 nan 8.270 nan 0.000 0.436 201 F N -1.773 118.258 119.950 0.135 0.000 2.704 201 F HA 0.408 4.940 4.527 0.008 0.000 0.304 201 F C 1.393 177.216 175.800 0.039 0.000 1.094 201 F CA 0.284 58.355 58.000 0.118 0.000 1.275 201 F CB 1.027 40.175 39.000 0.247 0.000 1.073 201 F HN 0.158 nan 8.300 nan 0.000 0.586 202 A N -2.377 120.545 122.820 0.171 0.000 1.827 202 A HA 0.161 4.486 4.320 0.008 0.000 0.196 202 A C 0.246 177.970 177.584 0.233 0.000 1.833 202 A CA -0.240 51.877 52.037 0.134 0.000 1.363 202 A CB 0.167 19.167 19.000 -0.001 0.000 1.439 202 A HN 0.286 nan 8.150 nan 0.000 0.391 203 W N 0.000 121.284 121.300 -0.027 0.000 2.388 203 W HA 0.000 4.665 4.660 0.008 0.000 0.303 203 W CA 0.000 57.331 57.345 -0.022 0.000 1.226 203 W CB 0.000 29.445 29.460 -0.025 0.000 1.126 203 W HN 0.000 nan 8.180 nan 0.000 0.535