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 1i7m_1_A DATA FIRST_RESID 69 DATA SEQUENCE SXFVSKRRFI LKTCGTTLLL KALVPLLKLA RDYSGFDSIQ SFFYSRKNFX DATA SEQUENCE KPSHQGYPHR NFQEEIEFLN AIFPNGAGYC XGRXNSDCWY LYTLDFXXXX DATA SEQUENCE XXXQPDQTLE ILXSELDPAV XDQFYXKDGV TAKDVTRESG IRDLIPGSVI DATA SEQUENCE DATXFNPCGY SXNGXKSDGT YWTIHITPEP EFSYVSFETN LSQTSYDDLI DATA SEQUENCE RKVVEVFKPG KFVTTLFVNQ SSKCXXXXXX PQKIEGFKRL DCQSAXFNDY DATA SEQUENCE NFVFTSFAKK Q 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 69 S HA 0.000 nan 4.470 nan 0.000 0.327 69 S C 0.000 174.509 174.600 -0.152 0.000 1.055 69 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 69 S CB 0.000 63.277 63.200 0.129 0.000 0.593 72 V N 2.917 122.844 119.914 0.022 0.000 2.380 72 V HA 0.617 4.738 4.120 0.002 0.000 0.286 72 V C -0.223 175.943 176.094 0.121 0.000 1.015 72 V CA -0.584 61.789 62.300 0.122 0.000 0.834 72 V CB 1.358 33.283 31.823 0.169 0.000 1.009 72 V HN 0.834 nan 8.190 nan 0.000 0.428 73 S N 3.997 119.773 115.700 0.127 0.000 2.667 73 S HA 0.467 4.938 4.470 0.002 0.000 0.292 73 S C 1.199 175.890 174.600 0.151 0.000 1.108 73 S CA -0.338 57.933 58.200 0.117 0.000 0.992 73 S CB 1.370 64.623 63.200 0.088 0.000 1.269 73 S HN 0.568 nan 8.310 nan 0.000 0.528 74 K N 0.752 121.238 120.400 0.145 0.000 2.057 74 K HA -0.064 4.257 4.320 0.002 0.000 0.207 74 K C 1.654 178.415 176.600 0.270 0.000 1.049 74 K CA 1.540 57.939 56.287 0.187 0.000 0.931 74 K CB -0.139 32.456 32.500 0.158 0.000 0.714 74 K HN 0.736 nan 8.250 nan 0.000 0.440 75 R N -1.058 119.542 120.500 0.167 0.000 2.539 75 R HA 0.230 4.571 4.340 0.002 0.000 0.342 75 R C 0.182 176.493 176.300 0.018 0.000 0.941 75 R CA -0.465 55.656 56.100 0.034 0.000 1.146 75 R CB 0.350 30.552 30.300 -0.163 0.000 1.541 75 R HN -0.125 nan 8.270 nan 0.000 0.525 76 R N 1.151 121.709 120.500 0.097 0.000 2.514 76 R HA 0.385 4.726 4.340 0.002 0.000 0.301 76 R C -1.700 174.705 176.300 0.174 0.000 0.962 76 R CA -0.557 55.603 56.100 0.101 0.000 0.882 76 R CB 1.186 31.514 30.300 0.047 0.000 1.143 76 R HN 0.022 nan 8.270 nan 0.000 0.452 77 F N 5.416 125.388 119.950 0.037 0.000 2.529 77 F HA 0.552 5.080 4.527 0.002 0.000 0.320 77 F C -1.300 174.517 175.800 0.028 0.000 1.118 77 F CA -0.778 57.251 58.000 0.050 0.000 0.915 77 F CB 1.204 40.252 39.000 0.080 0.000 1.161 77 F HN 0.366 nan 8.300 nan 0.000 0.445 78 I N 7.002 127.092 120.570 -0.801 0.000 2.466 78 I HA 0.426 4.597 4.170 0.002 0.000 0.289 78 I C -1.707 173.980 176.117 -0.717 0.000 1.026 78 I CA -1.006 59.976 61.300 -0.531 0.000 1.078 78 I CB 2.025 39.846 38.000 -0.298 0.000 1.249 78 I HN 0.448 nan 8.210 nan 0.000 0.429 79 L N 7.525 128.537 121.223 -0.352 0.000 2.439 79 L HA 0.557 4.899 4.340 0.002 0.000 0.270 79 L C -1.132 175.729 176.870 -0.015 0.000 0.972 79 L CA -0.375 54.370 54.840 -0.158 0.000 0.836 79 L CB 1.504 43.640 42.059 0.128 0.000 1.255 79 L HN 0.525 nan 8.230 nan 0.000 0.404 80 K N 2.798 123.187 120.400 -0.018 0.000 2.471 80 K HA 0.824 5.145 4.320 0.002 0.000 0.252 80 K C -1.092 175.465 176.600 -0.071 0.000 0.938 80 K CA -0.312 55.969 56.287 -0.009 0.000 0.796 80 K CB 1.635 34.157 32.500 0.037 0.000 1.161 80 K HN 0.799 nan 8.250 nan 0.000 0.425 81 T N -0.762 113.751 114.554 -0.068 0.000 2.865 81 T HA 0.745 5.096 4.350 0.002 0.000 0.294 81 T C -0.019 174.615 174.700 -0.110 0.000 1.119 81 T CA -0.785 61.247 62.100 -0.113 0.000 1.007 81 T CB 0.893 69.712 68.868 -0.081 0.000 1.225 81 T HN 0.823 nan 8.240 nan 0.000 0.515 82 C N -1.177 118.037 119.300 -0.143 0.000 3.301 82 C HA 1.051 5.512 4.460 0.002 0.000 0.367 82 C C 1.506 176.394 174.990 -0.171 0.000 1.980 82 C CA 0.138 59.078 59.018 -0.131 0.000 1.349 82 C CB 0.602 28.264 27.740 -0.129 0.000 2.412 82 C HN 2.096 nan 8.230 nan 0.000 0.451 83 G N 1.117 109.797 108.800 -0.201 0.000 2.536 83 G HA2 -0.168 3.794 3.960 0.002 0.000 0.280 83 G HA3 -0.168 3.794 3.960 0.002 0.000 0.280 83 G C 0.641 175.385 174.900 -0.259 0.000 1.152 83 G CA 1.738 46.702 45.100 -0.228 0.000 0.970 83 G HN 2.268 nan 8.290 nan 0.000 0.549 84 T N -1.900 112.531 114.554 -0.206 0.000 3.054 84 T HA 0.436 4.788 4.350 0.002 0.000 0.255 84 T C 1.301 175.905 174.700 -0.160 0.000 1.035 84 T CA 1.451 63.436 62.100 -0.193 0.000 0.941 84 T CB 0.163 68.947 68.868 -0.139 0.000 1.026 84 T HN 1.682 nan 8.240 nan 0.000 0.533 85 T N 2.842 117.306 114.554 -0.150 0.000 2.866 85 T HA 0.174 4.525 4.350 0.002 0.000 0.293 85 T C 0.205 174.818 174.700 -0.147 0.000 1.005 85 T CA -0.285 61.744 62.100 -0.117 0.000 1.162 85 T CB -0.424 68.386 68.868 -0.097 0.000 0.968 85 T HN 0.397 nan 8.240 nan 0.000 0.530 86 L N 6.987 128.165 121.223 -0.076 0.000 2.384 86 L HA 0.258 4.599 4.340 0.002 0.000 0.258 86 L C 1.809 178.698 176.870 0.031 0.000 1.266 86 L CA -0.333 54.500 54.840 -0.011 0.000 1.162 86 L CB -0.126 41.953 42.059 0.034 0.000 1.375 86 L HN 0.761 nan 8.230 nan 0.000 0.420 87 L N 1.806 123.014 121.223 -0.025 0.000 2.042 87 L HA -0.216 4.125 4.340 0.002 0.000 0.210 87 L C 2.178 179.142 176.870 0.156 0.000 1.076 87 L CA 1.623 56.512 54.840 0.081 0.000 0.749 87 L CB 0.047 42.162 42.059 0.094 0.000 0.893 87 L HN 0.584 nan 8.230 nan 0.000 0.432 88 L N -0.435 120.920 121.223 0.220 0.000 2.353 88 L HA -0.210 4.131 4.340 0.002 0.000 0.220 88 L C 2.330 179.166 176.870 -0.057 0.000 1.133 88 L CA 0.915 55.731 54.840 -0.039 0.000 0.798 88 L CB -0.435 41.337 42.059 -0.478 0.000 0.922 88 L HN 0.241 nan 8.230 nan 0.000 0.445 89 K N -0.010 120.348 120.400 -0.070 0.000 2.439 89 K HA -0.016 4.305 4.320 0.002 0.000 0.197 89 K C 1.644 178.297 176.600 0.088 0.000 1.041 89 K CA 0.804 57.104 56.287 0.021 0.000 0.970 89 K CB 0.089 32.590 32.500 0.003 0.000 0.773 89 K HN 0.272 nan 8.250 nan 0.000 0.479 90 A N 0.333 123.206 122.820 0.088 0.000 2.348 90 A HA 0.056 4.378 4.320 0.002 0.000 0.224 90 A C 1.563 179.203 177.584 0.094 0.000 1.227 90 A CA -0.096 51.991 52.037 0.083 0.000 0.885 90 A CB 0.038 19.086 19.000 0.080 0.000 0.933 90 A HN 0.160 nan 8.150 nan 0.000 0.506 91 L N 0.087 121.391 121.223 0.135 0.000 1.976 91 L HA -0.099 4.242 4.340 0.002 0.000 0.209 91 L C 2.279 179.202 176.870 0.087 0.000 1.071 91 L CA 2.261 57.195 54.840 0.157 0.000 0.746 91 L CB -0.693 41.496 42.059 0.217 0.000 0.890 91 L HN 0.155 nan 8.230 nan 0.000 0.432 92 V N 0.288 120.225 119.914 0.039 0.000 2.332 92 V HA -0.187 3.934 4.120 0.002 0.000 0.248 92 V C -0.075 176.023 176.094 0.007 0.000 1.055 92 V CA 2.159 64.449 62.300 -0.015 0.000 1.038 92 V CB -1.937 29.850 31.823 -0.060 0.000 0.651 92 V HN 0.369 nan 8.190 nan 0.000 0.450 93 P HA -0.130 nan 4.420 nan 0.000 0.220 93 P C 1.840 179.139 177.300 -0.002 0.000 1.148 93 P CA 1.042 64.150 63.100 0.013 0.000 0.803 93 P CB -0.008 31.703 31.700 0.019 0.000 0.782 94 L N -1.113 120.097 121.223 -0.021 0.000 2.044 94 L HA -0.074 4.267 4.340 0.002 0.000 0.205 94 L C 2.063 178.915 176.870 -0.029 0.000 1.075 94 L CA 1.707 56.490 54.840 -0.095 0.000 0.747 94 L CB -1.320 40.628 42.059 -0.185 0.000 0.903 94 L HN -0.151 nan 8.230 nan 0.000 0.435 95 L N -0.320 120.923 121.223 0.032 0.000 2.079 95 L HA -0.225 4.116 4.340 0.002 0.000 0.210 95 L C 2.625 179.538 176.870 0.071 0.000 1.081 95 L CA 1.506 56.394 54.840 0.080 0.000 0.752 95 L CB -0.638 41.476 42.059 0.092 0.000 0.896 95 L HN 0.266 nan 8.230 nan 0.000 0.433 96 K N 0.545 120.973 120.400 0.045 0.000 2.057 96 K HA -0.099 4.222 4.320 0.002 0.000 0.206 96 K C 1.990 178.636 176.600 0.076 0.000 1.050 96 K CA 1.300 57.614 56.287 0.045 0.000 0.935 96 K CB -0.305 32.212 32.500 0.028 0.000 0.715 96 K HN 0.136 nan 8.250 nan 0.000 0.439 97 L N -0.216 121.060 121.223 0.090 0.000 2.083 97 L HA -0.149 4.192 4.340 0.002 0.000 0.209 97 L C 2.292 179.280 176.870 0.196 0.000 1.083 97 L CA 1.356 56.302 54.840 0.177 0.000 0.752 97 L CB -0.524 41.570 42.059 0.060 0.000 0.899 97 L HN 0.226 nan 8.230 nan 0.000 0.433 98 A N -0.400 122.493 122.820 0.121 0.000 2.066 98 A HA -0.184 4.137 4.320 0.002 0.000 0.218 98 A C 2.402 180.058 177.584 0.121 0.000 1.157 98 A CA 1.303 53.436 52.037 0.161 0.000 0.670 98 A CB -0.425 18.718 19.000 0.239 0.000 0.804 98 A HN 0.352 nan 8.150 nan 0.000 0.453 99 R N -0.437 120.121 120.500 0.097 0.000 2.066 99 R HA -0.068 4.273 4.340 0.002 0.000 0.224 99 R C 1.189 177.480 176.300 -0.015 0.000 1.122 99 R CA 1.362 57.492 56.100 0.050 0.000 0.974 99 R CB -0.119 30.212 30.300 0.051 0.000 0.871 99 R HN 0.383 nan 8.270 nan 0.000 0.435 100 D N -0.444 119.944 120.400 -0.021 0.000 2.103 100 D HA -0.148 4.493 4.640 0.002 0.000 0.199 100 D C 1.637 177.782 176.300 -0.257 0.000 0.978 100 D CA 1.433 55.340 54.000 -0.154 0.000 0.829 100 D CB -0.279 40.395 40.800 -0.210 0.000 0.981 100 D HN 0.304 nan 8.370 nan 0.000 0.464 101 Y N 0.550 120.811 120.300 -0.064 0.000 2.397 101 Y HA 0.078 4.629 4.550 0.002 0.000 0.292 101 Y C 2.271 178.084 175.900 -0.145 0.000 1.115 101 Y CA 0.721 58.773 58.100 -0.079 0.000 1.208 101 Y CB 0.335 38.763 38.460 -0.053 0.000 1.046 101 Y HN -0.143 nan 8.280 nan 0.000 0.552 102 S N -1.713 113.936 115.700 -0.086 0.000 2.559 102 S HA 0.271 4.742 4.470 0.002 0.000 0.226 102 S C 1.634 175.867 174.600 -0.613 0.000 1.000 102 S CA 0.421 58.367 58.200 -0.423 0.000 0.948 102 S CB 0.634 63.443 63.200 -0.652 0.000 0.870 102 S HN 0.597 nan 8.310 nan 0.000 0.497 103 G N 1.744 110.364 108.800 -0.299 0.000 2.168 103 G HA2 -0.272 3.689 3.960 0.002 0.000 0.263 103 G HA3 -0.272 3.689 3.960 0.002 0.000 0.263 103 G C -0.143 174.718 174.900 -0.065 0.000 0.977 103 G CA -0.135 44.856 45.100 -0.181 0.000 0.659 103 G HN 0.422 nan 8.290 nan 0.000 0.533 104 F N 1.933 121.908 119.950 0.042 0.000 2.462 104 F HA 0.403 4.931 4.527 0.002 0.000 0.360 104 F C 1.307 177.131 175.800 0.040 0.000 1.134 104 F CA -0.952 57.074 58.000 0.043 0.000 1.148 104 F CB 0.744 39.778 39.000 0.057 0.000 1.147 104 F HN 0.305 nan 8.300 nan 0.000 0.550 105 D N -0.952 119.579 120.400 0.219 0.000 2.369 105 D HA 0.131 4.772 4.640 0.002 0.000 0.211 105 D C 0.102 176.469 176.300 0.112 0.000 1.077 105 D CA -0.005 54.073 54.000 0.131 0.000 0.842 105 D CB 0.202 41.053 40.800 0.084 0.000 0.947 105 D HN 0.262 nan 8.370 nan 0.000 0.509 106 S N -0.648 115.117 115.700 0.108 0.000 2.618 106 S HA 0.614 5.085 4.470 0.002 0.000 0.277 106 S C -0.929 173.675 174.600 0.006 0.000 1.138 106 S CA -1.099 57.128 58.200 0.044 0.000 0.844 106 S CB 1.370 64.555 63.200 -0.025 0.000 1.127 106 S HN 0.117 nan 8.310 nan 0.000 0.474 107 I N 1.676 122.233 120.570 -0.021 0.000 2.378 107 I HA 0.378 4.549 4.170 0.002 0.000 0.291 107 I C 1.243 177.246 176.117 -0.191 0.000 0.992 107 I CA -0.548 60.744 61.300 -0.013 0.000 1.154 107 I CB 1.930 40.011 38.000 0.135 0.000 1.315 107 I HN 0.877 nan 8.210 nan 0.000 0.448 108 Q N 3.048 122.763 119.800 -0.142 0.000 2.123 108 Q HA 0.103 4.444 4.340 0.002 0.000 0.196 108 Q C -0.024 175.975 176.000 -0.002 0.000 0.958 108 Q CA 0.896 56.596 55.803 -0.171 0.000 0.841 108 Q CB 0.582 29.270 28.738 -0.084 0.000 0.915 108 Q HN 0.717 nan 8.270 nan 0.000 0.455 109 S N -0.749 115.008 115.700 0.096 0.000 2.546 109 S HA 0.556 5.027 4.470 0.002 0.000 0.274 109 S C -1.785 172.814 174.600 -0.001 0.000 1.121 109 S CA -0.641 57.619 58.200 0.100 0.000 0.887 109 S CB 1.639 65.026 63.200 0.311 0.000 1.094 109 S HN 0.299 nan 8.310 nan 0.000 0.474 110 F N 2.685 122.285 119.950 -0.584 0.000 2.574 110 F HA 0.754 5.282 4.527 0.002 0.000 0.313 110 F C -2.179 173.054 175.800 -0.945 0.000 1.130 110 F CA -0.803 56.898 58.000 -0.498 0.000 0.936 110 F CB 0.976 39.755 39.000 -0.369 0.000 1.219 110 F HN 0.549 nan 8.300 nan 0.000 0.445 111 F N 6.536 126.087 119.950 -0.664 0.000 2.607 111 F HA 0.356 4.884 4.527 0.002 0.000 0.322 111 F C -1.642 173.915 175.800 -0.406 0.000 1.176 111 F CA -0.976 56.779 58.000 -0.408 0.000 0.977 111 F CB 1.536 40.285 39.000 -0.419 0.000 1.242 111 F HN 0.405 nan 8.300 nan 0.000 0.465 112 Y N 3.159 123.434 120.300 -0.042 0.000 2.338 112 Y HA 0.725 5.276 4.550 0.002 0.000 0.333 112 Y C -0.742 175.210 175.900 0.086 0.000 0.968 112 Y CA -0.749 57.380 58.100 0.049 0.000 1.123 112 Y CB 1.635 40.233 38.460 0.229 0.000 1.165 112 Y HN 0.639 nan 8.280 nan 0.000 0.452 113 S N 5.930 121.238 115.700 -0.653 0.000 2.596 113 S HA 0.972 5.443 4.470 0.002 0.000 0.270 113 S C -1.406 172.764 174.600 -0.717 0.000 1.155 113 S CA -1.184 56.595 58.200 -0.701 0.000 0.827 113 S CB 2.783 65.665 63.200 -0.530 0.000 1.130 113 S HN 1.002 nan 8.310 nan 0.000 0.467 114 R N -0.138 119.866 120.500 -0.825 0.000 2.739 114 R HA 0.503 4.844 4.340 0.002 0.000 0.266 114 R C -1.647 174.366 176.300 -0.477 0.000 1.044 114 R CA -1.087 54.722 56.100 -0.485 0.000 0.885 114 R CB 0.994 31.016 30.300 -0.463 0.000 1.260 114 R HN 0.735 nan 8.270 nan 0.000 0.477 115 K N 1.576 121.918 120.400 -0.097 0.000 2.168 115 K HA 0.133 4.454 4.320 0.002 0.000 0.258 115 K C -0.236 176.265 176.600 -0.165 0.000 1.010 115 K CA -0.615 55.694 56.287 0.037 0.000 0.929 115 K CB 0.619 33.271 32.500 0.252 0.000 0.998 115 K HN 0.762 nan 8.250 nan 0.000 0.479 116 N N 2.566 121.204 118.700 -0.102 0.000 2.458 116 N HA -0.063 4.678 4.740 0.002 0.000 0.258 116 N C -0.422 175.088 175.510 0.001 0.000 1.219 116 N CA 0.233 53.265 53.050 -0.029 0.000 0.902 116 N CB 0.102 38.627 38.487 0.064 0.000 1.076 116 N HN 0.199 nan 8.380 nan 0.000 0.455 120 P HA -0.202 nan 4.420 nan 0.000 0.216 120 P C 1.367 178.744 177.300 0.128 0.000 1.153 120 P CA 1.519 64.736 63.100 0.195 0.000 0.858 120 P CB 0.263 32.100 31.700 0.229 0.000 0.789 121 S N -2.176 113.610 115.700 0.144 0.000 2.547 121 S HA -0.163 4.308 4.470 0.002 0.000 0.235 121 S C 1.659 176.304 174.600 0.076 0.000 0.980 121 S CA 0.762 59.028 58.200 0.109 0.000 0.941 121 S CB -1.421 61.837 63.200 0.096 0.000 0.763 121 S HN 0.353 nan 8.310 nan 0.000 0.532 122 H N 0.485 119.507 119.070 -0.080 0.000 2.544 122 H HA 0.214 4.771 4.556 0.002 0.000 0.269 122 H C 0.535 175.774 175.328 -0.149 0.000 0.970 122 H CA 0.278 56.255 56.048 -0.118 0.000 1.219 122 H CB 0.247 29.913 29.762 -0.160 0.000 1.421 122 H HN 0.482 nan 8.280 nan 0.000 0.555 123 Q N 0.734 120.500 119.800 -0.056 0.000 2.312 123 Q HA 0.271 4.612 4.340 0.002 0.000 0.236 123 Q C 0.570 176.557 176.000 -0.021 0.000 0.965 123 Q CA -0.248 55.492 55.803 -0.105 0.000 0.894 123 Q CB 1.586 30.234 28.738 -0.150 0.000 1.225 123 Q HN 0.288 nan 8.270 nan 0.000 0.478 124 G N -0.065 108.731 108.800 -0.007 0.000 2.521 124 G HA2 0.290 4.251 3.960 0.002 0.000 0.323 124 G HA3 0.290 4.251 3.960 0.002 0.000 0.323 124 G C -1.236 173.700 174.900 0.061 0.000 1.211 124 G CA -0.526 44.594 45.100 0.033 0.000 0.979 124 G HN 0.530 nan 8.290 nan 0.000 0.490 125 Y N 1.561 121.837 120.300 -0.041 0.000 2.610 125 Y HA 0.278 4.829 4.550 0.002 0.000 0.332 125 Y C -1.414 174.387 175.900 -0.166 0.000 1.201 125 Y CA -1.035 57.009 58.100 -0.092 0.000 1.465 125 Y CB 1.369 39.785 38.460 -0.073 0.000 1.283 125 Y HN 0.259 nan 8.280 nan 0.000 0.563 126 P HA 0.134 nan 4.420 nan 0.000 0.250 126 P C -0.752 176.016 177.300 -0.886 0.000 1.808 126 P CA 0.335 62.574 63.100 -1.434 0.000 1.117 126 P CB 0.109 30.634 31.700 -1.959 0.000 1.602 127 H N -0.107 118.788 119.070 -0.291 0.000 2.469 127 H HA 0.308 4.865 4.556 0.002 0.000 0.286 127 H C 1.337 176.708 175.328 0.071 0.000 1.106 127 H CA -0.212 55.802 56.048 -0.055 0.000 1.055 127 H CB 0.486 30.284 29.762 0.060 0.000 1.618 127 H HN 0.183 nan 8.280 nan 0.000 0.559 128 R N 0.959 121.503 120.500 0.074 0.000 2.148 128 R HA -0.019 4.322 4.340 0.002 0.000 0.223 128 R C 0.767 177.146 176.300 0.132 0.000 1.088 128 R CA 0.650 56.813 56.100 0.104 0.000 0.985 128 R CB 0.287 30.627 30.300 0.066 0.000 0.880 128 R HN 0.300 nan 8.270 nan 0.000 0.451 129 N N -1.647 117.105 118.700 0.086 0.000 2.859 129 N HA -0.079 4.662 4.740 0.002 0.000 0.250 129 N C -0.358 175.157 175.510 0.008 0.000 1.341 129 N CA -0.483 52.603 53.050 0.060 0.000 0.881 129 N CB 0.703 39.207 38.487 0.029 0.000 1.516 129 N HN -0.181 nan 8.380 nan 0.000 0.503 130 F N 1.944 121.736 119.950 -0.263 0.000 2.171 130 F HA -0.068 4.460 4.527 0.002 0.000 0.300 130 F C 2.539 178.212 175.800 -0.211 0.000 1.090 130 F CA 1.854 59.648 58.000 -0.343 0.000 1.293 130 F CB -0.103 38.401 39.000 -0.827 0.000 1.013 130 F HN 0.706 nan 8.300 nan 0.000 0.486 131 Q N 0.848 120.516 119.800 -0.220 0.000 2.096 131 Q HA -0.265 4.076 4.340 0.002 0.000 0.204 131 Q C 2.226 178.083 176.000 -0.237 0.000 0.982 131 Q CA 2.265 57.931 55.803 -0.229 0.000 0.850 131 Q CB -0.553 28.125 28.738 -0.100 0.000 0.901 131 Q HN 0.639 nan 8.270 nan 0.000 0.422 132 E N -0.406 119.684 120.200 -0.184 0.000 2.150 132 E HA -0.202 4.149 4.350 0.002 0.000 0.193 132 E C 1.524 177.952 176.600 -0.287 0.000 0.985 132 E CA 1.159 57.454 56.400 -0.176 0.000 0.814 132 E CB 0.007 29.625 29.700 -0.136 0.000 0.752 132 E HN 0.526 nan 8.360 nan 0.000 0.466 133 E N 0.198 120.176 120.200 -0.370 0.000 2.152 133 E HA -0.127 4.225 4.350 0.002 0.000 0.192 133 E C 2.103 178.407 176.600 -0.494 0.000 0.983 133 E CA 0.883 57.003 56.400 -0.467 0.000 0.818 133 E CB 0.023 29.514 29.700 -0.348 0.000 0.758 133 E HN 0.384 nan 8.360 nan 0.000 0.467 134 I N 1.293 121.534 120.570 -0.548 0.000 2.163 134 I HA -0.268 3.903 4.170 0.002 0.000 0.240 134 I C 2.178 178.146 176.117 -0.247 0.000 1.081 134 I CA 1.325 62.381 61.300 -0.406 0.000 1.353 134 I CB -0.228 37.547 38.000 -0.374 0.000 1.054 134 I HN 0.070 nan 8.210 nan 0.000 0.407 135 E N 0.389 120.469 120.200 -0.200 0.000 2.085 135 E HA -0.272 4.079 4.350 0.002 0.000 0.194 135 E C 2.074 178.585 176.600 -0.149 0.000 0.994 135 E CA 1.528 57.849 56.400 -0.132 0.000 0.801 135 E CB -0.236 29.415 29.700 -0.082 0.000 0.743 135 E HN 0.409 nan 8.360 nan 0.000 0.453 136 F N 0.955 120.712 119.950 -0.322 0.000 2.171 136 F HA -0.141 4.387 4.527 0.002 0.000 0.300 136 F C 1.856 177.421 175.800 -0.390 0.000 1.090 136 F CA 1.189 58.981 58.000 -0.347 0.000 1.293 136 F CB 0.084 38.794 39.000 -0.483 0.000 1.013 136 F HN -0.077 nan 8.300 nan 0.000 0.486 137 L N -0.172 120.844 121.223 -0.345 0.000 2.131 137 L HA -0.161 4.180 4.340 0.002 0.000 0.206 137 L C 1.977 178.650 176.870 -0.329 0.000 1.087 137 L CA 0.693 55.219 54.840 -0.523 0.000 0.767 137 L CB -0.669 40.695 42.059 -1.158 0.000 0.917 137 L HN 0.065 nan 8.230 nan 0.000 0.441 138 N N 0.356 118.946 118.700 -0.183 0.000 2.381 138 N HA -0.113 4.629 4.740 0.002 0.000 0.182 138 N C 1.718 177.134 175.510 -0.157 0.000 1.025 138 N CA 1.254 54.270 53.050 -0.056 0.000 0.888 138 N CB -0.122 38.342 38.487 -0.038 0.000 0.965 138 N HN 0.283 nan 8.380 nan 0.000 0.438 139 A N -0.062 122.594 122.820 -0.274 0.000 2.119 139 A HA 0.107 4.428 4.320 0.002 0.000 0.216 139 A C 2.034 179.391 177.584 -0.380 0.000 1.152 139 A CA 0.501 52.355 52.037 -0.305 0.000 0.708 139 A CB -0.162 18.620 19.000 -0.364 0.000 0.805 139 A HN 0.205 nan 8.150 nan 0.000 0.460 140 I N -2.474 117.789 120.570 -0.512 0.000 3.172 140 I HA 0.184 4.355 4.170 0.002 0.000 0.278 140 I C -0.281 175.404 176.117 -0.720 0.000 1.174 140 I CA 0.254 61.120 61.300 -0.723 0.000 1.445 140 I CB 0.239 37.590 38.000 -1.081 0.000 1.175 140 I HN 0.129 nan 8.210 nan 0.000 0.447 141 F N 1.415 121.254 119.950 -0.185 0.000 2.546 141 F HA 0.401 4.929 4.527 0.002 0.000 0.320 141 F C -1.781 173.953 175.800 -0.110 0.000 1.076 141 F CA -2.427 55.486 58.000 -0.145 0.000 0.928 141 F CB 0.638 39.536 39.000 -0.170 0.000 1.189 141 F HN -0.255 nan 8.300 nan 0.000 0.465 142 P HA 0.032 nan 4.420 nan 0.000 0.252 142 P C -0.178 177.097 177.300 -0.041 0.000 1.218 142 P CA 0.602 63.708 63.100 0.010 0.000 0.807 142 P CB 0.377 32.080 31.700 0.005 0.000 1.072 143 N N -0.062 118.579 118.700 -0.098 0.000 2.541 143 N HA 0.153 4.894 4.740 0.002 0.000 0.297 143 N C 0.343 175.672 175.510 -0.300 0.000 1.503 143 N CA -0.467 52.453 53.050 -0.218 0.000 0.919 143 N CB -0.223 38.057 38.487 -0.345 0.000 1.305 143 N HN -0.164 nan 8.380 nan 0.000 0.501 144 G N -0.106 108.562 108.800 -0.219 0.000 2.380 144 G HA2 0.538 4.499 3.960 0.002 0.000 0.262 144 G HA3 0.538 4.499 3.960 0.002 0.000 0.262 144 G C -0.612 173.981 174.900 -0.512 0.000 1.243 144 G CA -0.428 44.385 45.100 -0.478 0.000 0.865 144 G HN 0.469 nan 8.290 nan 0.000 0.513 145 A N 2.138 124.585 122.820 -0.622 0.000 2.291 145 A HA 0.808 5.130 4.320 0.002 0.000 0.311 145 A C 0.458 177.766 177.584 -0.461 0.000 1.224 145 A CA -0.098 51.691 52.037 -0.414 0.000 0.821 145 A CB 1.209 20.147 19.000 -0.103 0.000 1.172 145 A HN 1.206 nan 8.150 nan 0.000 0.494 146 G N 0.839 109.360 108.800 -0.464 0.000 2.389 146 G HA2 0.617 4.578 3.960 0.002 0.000 0.328 146 G HA3 0.617 4.578 3.960 0.002 0.000 0.328 146 G C -1.112 173.586 174.900 -0.338 0.000 1.133 146 G CA -0.330 44.688 45.100 -0.136 0.000 0.891 146 G HN 0.575 nan 8.290 nan 0.000 0.485 147 Y N -0.782 119.679 120.300 0.267 0.000 2.597 147 Y HA 0.580 5.131 4.550 0.002 0.000 0.340 147 Y C 0.128 176.098 175.900 0.117 0.000 1.097 147 Y CA -0.889 57.318 58.100 0.178 0.000 1.037 147 Y CB 1.922 40.478 38.460 0.159 0.000 1.305 147 Y HN 0.763 nan 8.280 nan 0.000 0.463 154 S N -0.104 115.630 115.700 0.058 0.000 2.715 154 S HA 0.130 4.601 4.470 0.002 0.000 0.284 154 S C -1.879 172.756 174.600 0.057 0.000 1.216 154 S CA -0.510 57.726 58.200 0.059 0.000 0.970 154 S CB 0.448 63.678 63.200 0.051 0.000 1.273 154 S HN 0.155 nan 8.310 nan 0.000 0.509 155 D N 1.587 122.034 120.400 0.079 0.000 2.441 155 D HA 0.343 4.984 4.640 0.002 0.000 0.243 155 D C 0.245 176.609 176.300 0.107 0.000 1.257 155 D CA 0.328 54.396 54.000 0.113 0.000 1.027 155 D CB -0.552 40.333 40.800 0.140 0.000 1.084 155 D HN 0.682 nan 8.370 nan 0.000 0.514 156 C N 0.936 120.223 119.300 -0.022 0.000 2.668 156 C HA 0.822 5.283 4.460 0.002 0.000 0.355 156 C C -0.928 173.888 174.990 -0.290 0.000 1.277 156 C CA -1.256 57.626 59.018 -0.227 0.000 1.787 156 C CB 0.553 28.059 27.740 -0.390 0.000 2.233 156 C HN 0.668 nan 8.230 nan 0.000 0.495 157 W N 1.026 121.862 121.300 -0.774 0.000 2.900 157 W HA 0.658 5.319 4.660 0.002 0.000 0.336 157 W C -1.995 174.086 176.519 -0.731 0.000 1.064 157 W CA -0.499 56.471 57.345 -0.625 0.000 1.237 157 W CB 1.170 30.414 29.460 -0.360 0.000 1.391 157 W HN 0.767 nan 8.180 nan 0.000 0.468 158 Y N 5.872 125.594 120.300 -0.964 0.000 2.387 158 Y HA 0.708 5.259 4.550 0.002 0.000 0.330 158 Y C -0.421 174.685 175.900 -1.323 0.000 1.133 158 Y CA -1.164 56.216 58.100 -1.200 0.000 1.152 158 Y CB 1.639 38.994 38.460 -1.841 0.000 1.215 158 Y HN 0.305 nan 8.280 nan 0.000 0.466 159 L N 3.466 124.373 121.223 -0.527 0.000 2.470 159 L HA 0.485 4.826 4.340 0.002 0.000 0.268 159 L C -2.226 174.870 176.870 0.377 0.000 0.964 159 L CA -0.973 53.745 54.840 -0.203 0.000 0.839 159 L CB 1.489 43.416 42.059 -0.219 0.000 1.276 159 L HN 0.604 nan 8.230 nan 0.000 0.403 160 Y N 3.889 124.408 120.300 0.364 0.000 2.328 160 Y HA 0.713 5.264 4.550 0.002 0.000 0.333 160 Y C -0.429 175.633 175.900 0.269 0.000 0.958 160 Y CA -0.012 58.318 58.100 0.384 0.000 1.167 160 Y CB 1.510 40.236 38.460 0.443 0.000 1.151 160 Y HN 0.780 nan 8.280 nan 0.000 0.470 161 T N 5.969 120.424 114.554 -0.165 0.000 2.887 161 T HA 0.627 4.978 4.350 0.002 0.000 0.292 161 T C -1.321 173.139 174.700 -0.400 0.000 1.087 161 T CA -0.651 61.325 62.100 -0.207 0.000 1.009 161 T CB 0.888 69.532 68.868 -0.374 0.000 1.203 161 T HN 0.598 nan 8.240 nan 0.000 0.518 162 L N 2.715 123.706 121.223 -0.386 0.000 2.331 162 L HA 0.618 4.959 4.340 0.002 0.000 0.275 162 L C -0.486 176.088 176.870 -0.493 0.000 1.022 162 L CA -0.930 53.573 54.840 -0.561 0.000 0.812 162 L CB 1.642 43.244 42.059 -0.762 0.000 1.257 162 L HN 0.721 nan 8.230 nan 0.000 0.435 163 D N 1.514 121.575 120.400 -0.565 0.000 2.620 163 D HA 0.368 5.009 4.640 0.002 0.000 0.252 163 D C -0.993 175.054 176.300 -0.421 0.000 1.207 163 D CA -0.344 53.470 54.000 -0.310 0.000 0.884 163 D CB 1.476 42.226 40.800 -0.083 0.000 1.262 163 D HN 0.109 nan 8.370 nan 0.000 0.552 173 P HA 0.154 nan 4.420 nan 0.000 0.264 173 P C -1.302 176.034 177.300 0.059 0.000 1.183 173 P CA 0.614 63.729 63.100 0.026 0.000 0.763 173 P CB 0.467 32.186 31.700 0.032 0.000 0.807 174 D N 1.038 121.488 120.400 0.084 0.000 2.706 174 D HA 0.367 5.009 4.640 0.002 0.000 0.227 174 D C -1.808 174.640 176.300 0.246 0.000 1.233 174 D CA -0.393 53.706 54.000 0.167 0.000 0.768 174 D CB 1.028 41.969 40.800 0.234 0.000 1.490 174 D HN 0.265 nan 8.370 nan 0.000 0.458 175 Q N 0.960 120.891 119.800 0.217 0.000 2.472 175 Q HA 0.629 4.971 4.340 0.002 0.000 0.281 175 Q C -1.648 174.403 176.000 0.085 0.000 0.997 175 Q CA -0.715 55.212 55.803 0.206 0.000 0.828 175 Q CB 1.405 30.260 28.738 0.194 0.000 1.443 175 Q HN 0.352 nan 8.270 nan 0.000 0.390 176 T N 1.691 116.270 114.554 0.041 0.000 2.971 176 T HA 0.560 4.911 4.350 0.002 0.000 0.304 176 T C -1.239 173.406 174.700 -0.092 0.000 1.038 176 T CA -0.554 61.521 62.100 -0.042 0.000 1.007 176 T CB 1.306 70.145 68.868 -0.048 0.000 1.055 176 T HN 0.569 nan 8.240 nan 0.000 0.451 177 L N 2.426 123.524 121.223 -0.208 0.000 2.346 177 L HA 0.783 5.124 4.340 0.002 0.000 0.274 177 L C -0.680 176.132 176.870 -0.096 0.000 1.007 177 L CA -0.161 54.525 54.840 -0.257 0.000 0.818 177 L CB 1.612 43.400 42.059 -0.451 0.000 1.284 177 L HN 0.634 nan 8.230 nan 0.000 0.424 178 E N 4.544 124.717 120.200 -0.046 0.000 2.314 178 E HA 0.552 4.904 4.350 0.002 0.000 0.272 178 E C -1.483 175.150 176.600 0.055 0.000 0.884 178 E CA -0.574 55.854 56.400 0.047 0.000 0.753 178 E CB 2.527 32.272 29.700 0.075 0.000 1.213 178 E HN 0.557 nan 8.360 nan 0.000 0.432 179 I N 4.188 124.832 120.570 0.124 0.000 2.476 179 I HA 0.288 4.459 4.170 0.002 0.000 0.281 179 I C -0.406 175.717 176.117 0.011 0.000 1.040 179 I CA -0.287 61.036 61.300 0.040 0.000 1.094 179 I CB 0.764 38.718 38.000 -0.077 0.000 1.219 179 I HN 0.251 nan 8.210 nan 0.000 0.450 183 E N 0.377 120.671 120.200 0.156 0.000 2.228 183 E HA -0.218 4.133 4.350 0.002 0.000 0.213 183 E C -0.973 175.706 176.600 0.132 0.000 1.282 183 E CA 0.310 56.792 56.400 0.137 0.000 0.707 183 E CB -1.419 28.367 29.700 0.145 0.000 1.150 183 E HN 0.352 nan 8.360 nan 0.000 0.362 184 L N 0.813 122.106 121.223 0.117 0.000 2.349 184 L HA 0.160 4.501 4.340 0.002 0.000 0.275 184 L C 0.997 177.940 176.870 0.121 0.000 1.115 184 L CA -0.463 54.450 54.840 0.122 0.000 0.820 184 L CB 0.469 42.590 42.059 0.103 0.000 1.135 184 L HN 0.102 nan 8.230 nan 0.000 0.445 185 D N 4.321 124.795 120.400 0.124 0.000 2.581 185 D HA -0.059 4.582 4.640 0.002 0.000 0.238 185 D C -1.620 174.746 176.300 0.110 0.000 1.145 185 D CA -0.843 53.217 54.000 0.101 0.000 0.866 185 D CB 1.398 42.253 40.800 0.092 0.000 1.151 185 D HN 0.278 nan 8.370 nan 0.000 0.500 186 P HA -0.142 nan 4.420 nan 0.000 0.215 186 P C 1.041 178.386 177.300 0.075 0.000 1.157 186 P CA 1.890 65.037 63.100 0.078 0.000 0.868 186 P CB 0.082 31.805 31.700 0.038 0.000 0.788 187 A N -0.307 122.542 122.820 0.048 0.000 1.940 187 A HA -0.090 4.231 4.320 0.002 0.000 0.219 187 A C 1.424 179.037 177.584 0.049 0.000 1.176 187 A CA 1.713 53.767 52.037 0.028 0.000 0.631 187 A CB -1.772 17.235 19.000 0.012 0.000 0.814 187 A HN 0.215 nan 8.150 nan 0.000 0.446 191 Q N -0.210 119.528 119.800 -0.103 0.000 2.234 191 Q HA -0.070 4.271 4.340 0.002 0.000 0.206 191 Q C 0.455 176.155 176.000 -0.500 0.000 0.980 191 Q CA 1.090 56.645 55.803 -0.412 0.000 0.869 191 Q CB -0.104 28.157 28.738 -0.794 0.000 0.912 191 Q HN 0.396 nan 8.270 nan 0.000 0.436 192 F N -0.717 119.317 119.950 0.141 0.000 2.777 192 F HA 0.233 4.760 4.527 0.002 0.000 0.291 192 F C -0.016 175.828 175.800 0.074 0.000 1.187 192 F CA -0.251 57.807 58.000 0.097 0.000 1.406 192 F CB -0.136 38.901 39.000 0.062 0.000 0.982 192 F HN -0.075 nan 8.300 nan 0.000 0.509 196 D N 0.785 121.201 120.400 0.028 0.000 2.424 196 D HA 0.172 4.813 4.640 0.002 0.000 0.244 196 D C 1.272 177.580 176.300 0.013 0.000 1.134 196 D CA 1.933 55.946 54.000 0.020 0.000 0.881 196 D CB 1.176 41.987 40.800 0.019 0.000 1.191 196 D HN 0.826 nan 8.370 nan 0.000 0.445 197 G N 1.093 109.899 108.800 0.011 0.000 2.176 197 G HA2 -0.231 3.731 3.960 0.002 0.000 0.253 197 G HA3 -0.231 3.731 3.960 0.002 0.000 0.253 197 G C 0.072 174.975 174.900 0.004 0.000 0.979 197 G CA 0.098 45.202 45.100 0.006 0.000 0.641 197 G HN 0.499 nan 8.290 nan 0.000 0.530 198 V N 1.207 121.125 119.914 0.007 0.000 2.447 198 V HA 0.670 4.791 4.120 0.002 0.000 0.292 198 V C 0.597 176.700 176.094 0.015 0.000 1.021 198 V CA 0.094 62.397 62.300 0.005 0.000 0.850 198 V CB 1.376 33.196 31.823 -0.004 0.000 1.005 198 V HN 0.457 nan 8.190 nan 0.000 0.426 199 T N 3.359 117.923 114.554 0.017 0.000 2.810 199 T HA 0.544 4.895 4.350 0.002 0.000 0.277 199 T C 1.479 176.209 174.700 0.050 0.000 0.973 199 T CA 0.501 62.616 62.100 0.025 0.000 0.949 199 T CB 1.590 70.468 68.868 0.017 0.000 1.075 199 T HN 0.785 nan 8.240 nan 0.000 0.537 200 A N 1.154 124.013 122.820 0.065 0.000 1.898 200 A HA 0.033 4.354 4.320 0.002 0.000 0.216 200 A C 2.225 179.902 177.584 0.154 0.000 1.181 200 A CA 2.068 54.194 52.037 0.148 0.000 0.620 200 A CB -0.843 18.205 19.000 0.081 0.000 0.819 200 A HN 0.833 nan 8.150 nan 0.000 0.442 201 K N 0.301 120.751 120.400 0.082 0.000 2.020 201 K HA -0.191 4.131 4.320 0.002 0.000 0.212 201 K C 1.495 178.134 176.600 0.065 0.000 1.050 201 K CA 2.051 58.380 56.287 0.070 0.000 0.929 201 K CB -0.321 32.202 32.500 0.037 0.000 0.714 201 K HN 0.462 nan 8.250 nan 0.000 0.443 202 D N -0.390 120.035 120.400 0.042 0.000 2.123 202 D HA -0.149 4.492 4.640 0.002 0.000 0.196 202 D C 1.949 178.253 176.300 0.006 0.000 0.992 202 D CA 1.242 55.253 54.000 0.018 0.000 0.833 202 D CB -0.314 40.489 40.800 0.005 0.000 0.954 202 D HN 0.044 nan 8.370 nan 0.000 0.455 203 V N 1.068 120.989 119.914 0.012 0.000 2.307 203 V HA -0.222 3.899 4.120 0.002 0.000 0.245 203 V C 2.525 178.606 176.094 -0.021 0.000 1.045 203 V CA 1.915 64.181 62.300 -0.056 0.000 1.024 203 V CB -0.778 31.006 31.823 -0.065 0.000 0.651 203 V HN 0.226 nan 8.190 nan 0.000 0.449 204 T N -0.284 114.339 114.554 0.115 0.000 2.665 204 T HA -0.280 4.072 4.350 0.002 0.000 0.268 204 T C 2.013 176.779 174.700 0.110 0.000 1.035 204 T CA 2.105 64.311 62.100 0.178 0.000 1.151 204 T CB -0.252 68.762 68.868 0.244 0.000 0.862 204 T HN 0.432 nan 8.240 nan 0.000 0.438 205 R N 0.783 121.326 120.500 0.072 0.000 2.055 205 R HA -0.069 4.272 4.340 0.002 0.000 0.228 205 R C 2.297 178.604 176.300 0.011 0.000 1.143 205 R CA 1.255 57.384 56.100 0.048 0.000 0.945 205 R CB -0.086 30.236 30.300 0.036 0.000 0.841 205 R HN 0.217 nan 8.270 nan 0.000 0.429 206 E N 0.706 120.897 120.200 -0.016 0.000 2.204 206 E HA -0.131 4.220 4.350 0.002 0.000 0.195 206 E C 1.945 178.503 176.600 -0.071 0.000 0.990 206 E CA 1.510 57.882 56.400 -0.046 0.000 0.821 206 E CB -0.065 29.599 29.700 -0.060 0.000 0.750 206 E HN 0.492 nan 8.360 nan 0.000 0.477 207 S N -0.925 114.726 115.700 -0.080 0.000 2.406 207 S HA 0.026 4.498 4.470 0.002 0.000 0.228 207 S C 1.763 176.322 174.600 -0.068 0.000 1.020 207 S CA 1.291 59.439 58.200 -0.087 0.000 0.965 207 S CB 0.132 63.313 63.200 -0.031 0.000 0.798 207 S HN 0.321 nan 8.310 nan 0.000 0.488 208 G N 0.775 109.558 108.800 -0.029 0.000 2.231 208 G HA2 -0.201 3.760 3.960 0.002 0.000 0.206 208 G HA3 -0.201 3.760 3.960 0.002 0.000 0.206 208 G C 0.683 175.592 174.900 0.014 0.000 0.996 208 G CA 0.109 45.186 45.100 -0.037 0.000 0.645 208 G HN 0.492 nan 8.290 nan 0.000 0.498 209 I N 0.583 121.205 120.570 0.086 0.000 2.264 209 I HA -0.189 3.982 4.170 0.002 0.000 0.248 209 I C 2.762 179.122 176.117 0.406 0.000 1.111 209 I CA 1.923 63.380 61.300 0.261 0.000 1.382 209 I CB -0.270 37.949 38.000 0.364 0.000 1.060 209 I HN 0.313 nan 8.210 nan 0.000 0.418 210 R N 0.997 121.670 120.500 0.288 0.000 2.103 210 R HA -0.220 4.121 4.340 0.002 0.000 0.242 210 R C 1.330 177.801 176.300 0.286 0.000 1.142 210 R CA 2.113 58.395 56.100 0.303 0.000 0.960 210 R CB -0.158 30.245 30.300 0.171 0.000 0.858 210 R HN 0.324 nan 8.270 nan 0.000 0.439 211 D N 0.287 120.775 120.400 0.147 0.000 2.349 211 D HA -0.023 4.618 4.640 0.002 0.000 0.224 211 D C 1.713 178.000 176.300 -0.021 0.000 1.029 211 D CA 0.233 54.269 54.000 0.060 0.000 0.879 211 D CB 0.112 40.921 40.800 0.014 0.000 0.906 211 D HN 0.298 nan 8.370 nan 0.000 0.528 212 L N -0.091 121.111 121.223 -0.035 0.000 2.079 212 L HA -0.054 4.287 4.340 0.002 0.000 0.210 212 L C 0.834 177.486 176.870 -0.364 0.000 1.081 212 L CA 1.079 55.794 54.840 -0.208 0.000 0.752 212 L CB 0.064 42.009 42.059 -0.189 0.000 0.896 212 L HN -0.031 nan 8.230 nan 0.000 0.433 213 I N -0.501 119.784 120.570 -0.475 0.000 2.583 213 I HA 0.247 4.418 4.170 0.002 0.000 0.276 213 I C -2.384 173.684 176.117 -0.082 0.000 1.089 213 I CA -1.761 59.259 61.300 -0.467 0.000 1.103 213 I CB 1.517 38.852 38.000 -1.108 0.000 1.209 213 I HN -0.210 nan 8.210 nan 0.000 0.484 214 P HA 0.060 nan 4.420 nan 0.000 0.269 214 P C 0.923 178.271 177.300 0.079 0.000 1.211 214 P CA 0.657 63.784 63.100 0.044 0.000 0.781 214 P CB 0.571 32.273 31.700 0.003 0.000 0.877 215 G N 0.326 109.183 108.800 0.095 0.000 2.198 215 G HA2 -0.206 3.755 3.960 0.002 0.000 0.260 215 G HA3 -0.206 3.755 3.960 0.002 0.000 0.260 215 G C 0.053 175.036 174.900 0.139 0.000 1.025 215 G CA 0.067 45.224 45.100 0.095 0.000 0.769 215 G HN 0.548 nan 8.290 nan 0.000 0.507 216 S N -1.470 114.354 115.700 0.207 0.000 2.549 216 S HA 0.647 5.119 4.470 0.002 0.000 0.297 216 S C 0.106 174.803 174.600 0.161 0.000 1.115 216 S CA -0.326 58.027 58.200 0.256 0.000 1.059 216 S CB 2.619 66.138 63.200 0.532 0.000 1.046 216 S HN 1.017 nan 8.310 nan 0.000 0.506 217 V N 4.351 124.331 119.914 0.110 0.000 2.406 217 V HA 0.487 4.608 4.120 0.002 0.000 0.272 217 V C -0.755 175.335 176.094 -0.006 0.000 1.043 217 V CA -0.356 61.975 62.300 0.052 0.000 0.915 217 V CB -0.023 31.827 31.823 0.045 0.000 0.988 217 V HN 0.746 nan 8.190 nan 0.000 0.466 218 I N 5.837 126.388 120.570 -0.031 0.000 2.460 218 I HA 0.491 4.662 4.170 0.002 0.000 0.298 218 I C -0.810 175.249 176.117 -0.098 0.000 0.989 218 I CA -0.498 60.732 61.300 -0.117 0.000 1.173 218 I CB 1.951 39.889 38.000 -0.104 0.000 1.338 218 I HN 0.539 nan 8.210 nan 0.000 0.456 219 D N 5.009 125.322 120.400 -0.145 0.000 2.549 219 D HA 0.695 5.337 4.640 0.002 0.000 0.251 219 D C -1.207 174.983 176.300 -0.184 0.000 1.153 219 D CA -0.124 53.797 54.000 -0.131 0.000 0.861 219 D CB 1.735 42.462 40.800 -0.123 0.000 1.207 219 D HN 0.646 nan 8.370 nan 0.000 0.543 220 A N 2.458 125.172 122.820 -0.176 0.000 2.479 220 A HA 0.871 5.192 4.320 0.002 0.000 0.296 220 A C -0.417 177.007 177.584 -0.267 0.000 1.121 220 A CA -0.566 51.296 52.037 -0.293 0.000 0.743 220 A CB 2.152 21.009 19.000 -0.238 0.000 1.323 220 A HN 0.444 nan 8.150 nan 0.000 0.415 224 N N 3.929 122.754 118.700 0.207 0.000 2.430 224 N HA 0.435 5.176 4.740 0.002 0.000 0.265 224 N C -1.291 174.300 175.510 0.136 0.000 1.100 224 N CA -1.450 51.683 53.050 0.138 0.000 0.961 224 N CB 1.014 39.564 38.487 0.105 0.000 1.075 224 N HN 0.455 nan 8.380 nan 0.000 0.478 225 P HA 0.196 nan 4.420 nan 0.000 0.245 225 P C -0.503 176.847 177.300 0.083 0.000 1.199 225 P CA -0.017 63.154 63.100 0.117 0.000 0.807 225 P CB 0.107 31.891 31.700 0.139 0.000 1.002 226 C N -1.927 117.383 119.300 0.015 0.000 2.985 226 C HA 0.914 5.375 4.460 0.002 0.000 0.332 226 C C -0.379 174.640 174.990 0.048 0.000 1.164 226 C CA -0.179 58.756 59.018 -0.138 0.000 1.347 226 C CB 1.376 28.652 27.740 -0.773 0.000 1.764 226 C HN 0.497 nan 8.230 nan 0.000 0.489 227 G N 1.149 110.049 108.800 0.166 0.000 2.397 227 G HA2 0.470 4.431 3.960 0.002 0.000 0.453 227 G HA3 0.470 4.431 3.960 0.002 0.000 0.453 227 G C -1.857 173.356 174.900 0.521 0.000 1.579 227 G CA -0.238 45.073 45.100 0.351 0.000 0.906 227 G HN 2.171 nan 8.290 nan 0.000 0.675 228 Y N 1.320 121.809 120.300 0.316 0.000 2.457 228 Y HA 0.775 5.326 4.550 0.002 0.000 0.343 228 Y C -0.150 175.881 175.900 0.218 0.000 0.994 228 Y CA -0.357 57.876 58.100 0.220 0.000 1.031 228 Y CB 2.169 40.773 38.460 0.239 0.000 1.246 228 Y HN 0.834 nan 8.280 nan 0.000 0.449 235 S N -0.226 115.528 115.700 0.090 0.000 2.465 235 S HA -0.190 4.281 4.470 0.002 0.000 0.241 235 S C 1.129 175.773 174.600 0.073 0.000 1.000 235 S CA 1.843 60.089 58.200 0.076 0.000 0.964 235 S CB -0.474 62.762 63.200 0.060 0.000 0.763 235 S HN 0.766 nan 8.310 nan 0.000 0.512 236 D N 0.807 121.251 120.400 0.073 0.000 2.363 236 D HA 0.195 4.836 4.640 0.002 0.000 0.226 236 D C 1.357 177.705 176.300 0.079 0.000 1.020 236 D CA 0.652 54.692 54.000 0.066 0.000 0.892 236 D CB -0.792 40.039 40.800 0.053 0.000 0.900 236 D HN 0.612 nan 8.370 nan 0.000 0.531 237 G N -0.662 108.198 108.800 0.099 0.000 2.144 237 G HA2 -0.227 3.734 3.960 0.002 0.000 0.218 237 G HA3 -0.227 3.734 3.960 0.002 0.000 0.218 237 G C 0.206 175.193 174.900 0.145 0.000 0.988 237 G CA 0.140 45.310 45.100 0.117 0.000 0.659 237 G HN 0.424 nan 8.290 nan 0.000 0.522 238 T N 1.150 115.783 114.554 0.131 0.000 2.832 238 T HA 0.557 4.908 4.350 0.002 0.000 0.296 238 T C -0.044 174.766 174.700 0.183 0.000 0.968 238 T CA 0.532 62.698 62.100 0.110 0.000 1.107 238 T CB 0.660 69.567 68.868 0.065 0.000 0.916 238 T HN 0.712 nan 8.240 nan 0.000 0.517 239 Y N 1.253 121.559 120.300 0.010 0.000 2.598 239 Y HA 0.873 5.424 4.550 0.002 0.000 0.340 239 Y C -1.278 174.650 175.900 0.047 0.000 1.038 239 Y CA -1.731 56.346 58.100 -0.037 0.000 1.100 239 Y CB 1.536 39.702 38.460 -0.492 0.000 1.281 239 Y HN 0.723 nan 8.280 nan 0.000 0.488 240 W N 0.829 121.921 121.300 -0.347 0.000 3.363 240 W HA 0.609 5.270 4.660 0.002 0.000 0.306 240 W C -2.410 174.047 176.519 -0.103 0.000 1.253 240 W CA -1.056 56.014 57.345 -0.458 0.000 1.195 240 W CB 1.227 30.426 29.460 -0.434 0.000 1.366 240 W HN 0.908 nan 8.180 nan 0.000 0.551 241 T N 2.302 116.855 114.554 -0.002 0.000 2.956 241 T HA 0.735 5.086 4.350 0.002 0.000 0.312 241 T C -1.640 173.012 174.700 -0.080 0.000 1.151 241 T CA -0.366 61.740 62.100 0.010 0.000 1.024 241 T CB 1.544 70.594 68.868 0.304 0.000 1.140 241 T HN 0.440 nan 8.240 nan 0.000 0.473 242 I N 4.221 124.664 120.570 -0.211 0.000 2.582 242 I HA 0.491 4.662 4.170 0.002 0.000 0.292 242 I C -0.793 175.043 176.117 -0.469 0.000 1.066 242 I CA -0.891 60.340 61.300 -0.114 0.000 1.053 242 I CB 2.002 40.134 38.000 0.219 0.000 1.241 242 I HN 0.627 nan 8.210 nan 0.000 0.421 243 H N 6.724 125.840 119.070 0.077 0.000 2.667 243 H HA 0.601 5.158 4.556 0.002 0.000 0.353 243 H C -1.039 174.298 175.328 0.016 0.000 1.072 243 H CA -0.486 55.613 56.048 0.084 0.000 1.214 243 H CB 2.690 32.512 29.762 0.100 0.000 1.600 243 H HN 0.348 nan 8.280 nan 0.000 0.527 244 I N 1.911 122.556 120.570 0.124 0.000 2.545 244 I HA 0.198 4.369 4.170 0.002 0.000 0.292 244 I C -0.204 175.969 176.117 0.094 0.000 1.040 244 I CA -0.446 60.836 61.300 -0.030 0.000 1.068 244 I CB 2.379 40.161 38.000 -0.363 0.000 1.251 244 I HN 0.409 nan 8.210 nan 0.000 0.424 245 T N 6.822 121.438 114.554 0.104 0.000 3.064 245 T HA 0.245 4.597 4.350 0.002 0.000 0.367 245 T C -1.735 173.036 174.700 0.118 0.000 1.202 245 T CA -1.028 61.165 62.100 0.155 0.000 1.133 245 T CB 1.369 70.385 68.868 0.247 0.000 1.074 245 T HN 0.457 nan 8.240 nan 0.000 0.519 246 P HA -0.029 nan 4.420 nan 0.000 0.221 246 P C 0.146 177.500 177.300 0.090 0.000 1.150 246 P CA 0.513 63.669 63.100 0.093 0.000 0.800 246 P CB 0.301 32.061 31.700 0.101 0.000 0.787 247 E N 2.081 122.254 120.200 -0.045 0.000 2.708 247 E HA -0.086 4.265 4.350 0.002 0.000 0.260 247 E C -1.231 175.225 176.600 -0.240 0.000 0.937 247 E CA -0.335 55.959 56.400 -0.176 0.000 0.953 247 E CB -0.102 29.222 29.700 -0.627 0.000 0.915 247 E HN 0.322 nan 8.360 nan 0.000 0.487 248 P HA -0.154 nan 4.420 nan 0.000 0.222 248 P C 0.151 177.373 177.300 -0.131 0.000 1.147 248 P CA 1.101 64.156 63.100 -0.075 0.000 0.790 248 P CB 0.409 32.098 31.700 -0.018 0.000 0.780 249 E N 0.039 120.063 120.200 -0.294 0.000 2.152 249 E HA -0.072 4.279 4.350 0.002 0.000 0.192 249 E C 0.601 177.180 176.600 -0.036 0.000 0.983 249 E CA 1.017 57.313 56.400 -0.174 0.000 0.818 249 E CB -0.598 29.022 29.700 -0.134 0.000 0.758 249 E HN 0.507 nan 8.360 nan 0.000 0.467 250 F N -1.138 118.861 119.950 0.082 0.000 2.520 250 F HA 0.412 4.941 4.527 0.003 0.000 0.371 250 F C -0.456 175.415 175.800 0.119 0.000 1.540 250 F CA -1.483 56.567 58.000 0.082 0.000 1.091 250 F CB -0.529 38.494 39.000 0.037 0.000 1.488 250 F HN -0.228 nan 8.300 nan 0.000 0.538 251 S N 0.524 116.303 115.700 0.133 0.000 2.537 251 S HA 0.403 4.874 4.470 0.002 0.000 0.286 251 S C -1.005 173.758 174.600 0.271 0.000 1.299 251 S CA -0.070 58.225 58.200 0.159 0.000 1.067 251 S CB 0.959 64.219 63.200 0.099 0.000 0.864 251 S HN 0.581 nan 8.310 nan 0.000 0.494 252 Y N 1.631 121.978 120.300 0.079 0.000 2.390 252 Y HA 0.506 5.057 4.550 0.002 0.000 0.324 252 Y C -1.595 174.288 175.900 -0.029 0.000 1.151 252 Y CA -0.820 57.314 58.100 0.057 0.000 1.053 252 Y CB 1.344 39.867 38.460 0.105 0.000 1.277 252 Y HN 0.688 nan 8.280 nan 0.000 0.432 253 V N 5.360 124.951 119.914 -0.538 0.000 2.588 253 V HA 0.664 4.785 4.120 0.002 0.000 0.304 253 V C -0.749 174.984 176.094 -0.602 0.000 1.042 253 V CA -0.507 61.470 62.300 -0.538 0.000 0.877 253 V CB 2.002 33.337 31.823 -0.814 0.000 0.996 253 V HN 0.801 nan 8.190 nan 0.000 0.425 254 S N 4.141 119.677 115.700 -0.274 0.000 2.568 254 S HA 0.876 5.347 4.470 0.002 0.000 0.302 254 S C -1.152 173.484 174.600 0.061 0.000 1.082 254 S CA -0.603 57.557 58.200 -0.066 0.000 1.009 254 S CB 2.123 65.441 63.200 0.196 0.000 1.069 254 S HN 0.741 nan 8.310 nan 0.000 0.500 255 F N 1.051 120.979 119.950 -0.037 0.000 2.573 255 F HA 0.674 5.202 4.527 0.002 0.000 0.316 255 F C -0.812 175.012 175.800 0.040 0.000 1.148 255 F CA -0.335 57.683 58.000 0.030 0.000 0.940 255 F CB 1.592 40.608 39.000 0.026 0.000 1.214 255 F HN 0.916 nan 8.300 nan 0.000 0.448 256 E N 4.236 124.108 120.200 -0.547 0.000 2.331 256 E HA 0.557 4.909 4.350 0.002 0.000 0.275 256 E C -1.851 174.336 176.600 -0.688 0.000 0.895 256 E CA -0.528 55.634 56.400 -0.397 0.000 0.753 256 E CB 2.486 32.147 29.700 -0.065 0.000 1.216 256 E HN 0.759 nan 8.360 nan 0.000 0.434 257 T N 1.341 115.520 114.554 -0.625 0.000 2.830 257 T HA 0.220 4.571 4.350 0.002 0.000 0.322 257 T C -0.800 173.545 174.700 -0.591 0.000 1.501 257 T CA -0.451 61.163 62.100 -0.808 0.000 1.036 257 T CB 0.787 69.312 68.868 -0.571 0.000 1.379 257 T HN 0.670 nan 8.240 nan 0.000 0.493 258 N N 2.531 120.834 118.700 -0.663 0.000 2.235 258 N HA 0.181 4.922 4.740 0.002 0.000 0.209 258 N C 0.431 175.890 175.510 -0.086 0.000 1.122 258 N CA -0.581 52.334 53.050 -0.227 0.000 0.845 258 N CB 0.222 38.701 38.487 -0.013 0.000 1.004 258 N HN 0.318 nan 8.380 nan 0.000 0.499 259 L N 2.260 123.416 121.223 -0.112 0.000 2.700 259 L HA -0.015 4.326 4.340 0.002 0.000 0.272 259 L C 0.296 177.241 176.870 0.125 0.000 1.176 259 L CA 0.358 55.193 54.840 -0.008 0.000 0.961 259 L CB 0.244 42.281 42.059 -0.036 0.000 1.249 259 L HN 0.110 nan 8.230 nan 0.000 0.487 260 S N 5.262 121.006 115.700 0.073 0.000 2.498 260 S HA 0.240 4.711 4.470 0.002 0.000 0.281 260 S C -0.316 174.257 174.600 -0.047 0.000 1.265 260 S CA -0.448 57.797 58.200 0.075 0.000 1.071 260 S CB -0.096 63.127 63.200 0.039 0.000 0.894 260 S HN 0.733 nan 8.310 nan 0.000 0.491 261 Q N 2.628 122.302 119.800 -0.210 0.000 2.331 261 Q HA 0.222 4.563 4.340 0.002 0.000 0.272 261 Q C 1.077 176.780 176.000 -0.495 0.000 1.062 261 Q CA -0.533 54.975 55.803 -0.492 0.000 0.806 261 Q CB 1.653 29.843 28.738 -0.913 0.000 1.312 261 Q HN 0.853 nan 8.270 nan 0.000 0.431 262 T N -1.879 112.489 114.554 -0.309 0.000 2.821 262 T HA -0.031 4.320 4.350 0.002 0.000 0.267 262 T C 0.887 175.439 174.700 -0.246 0.000 1.046 262 T CA 1.036 63.013 62.100 -0.206 0.000 1.139 262 T CB 0.167 68.955 68.868 -0.133 0.000 0.871 262 T HN 0.307 nan 8.240 nan 0.000 0.454 263 S N -0.591 114.901 115.700 -0.346 0.000 2.619 263 S HA 0.506 4.978 4.470 0.002 0.000 0.280 263 S C -0.846 173.506 174.600 -0.413 0.000 1.150 263 S CA -0.889 57.140 58.200 -0.285 0.000 0.978 263 S CB 0.935 64.045 63.200 -0.149 0.000 1.041 263 S HN 0.275 nan 8.310 nan 0.000 0.485 264 Y N 2.523 122.779 120.300 -0.073 0.000 2.471 264 Y HA 0.120 4.671 4.550 0.002 0.000 0.286 264 Y C 1.420 177.253 175.900 -0.112 0.000 1.188 264 Y CA -0.043 58.004 58.100 -0.089 0.000 1.286 264 Y CB -0.124 38.287 38.460 -0.081 0.000 1.072 264 Y HN 0.620 nan 8.280 nan 0.000 0.517 265 D N 0.440 120.820 120.400 -0.034 0.000 2.104 265 D HA -0.186 4.455 4.640 0.002 0.000 0.194 265 D C 1.530 177.770 176.300 -0.099 0.000 0.994 265 D CA 1.907 55.868 54.000 -0.066 0.000 0.830 265 D CB -0.126 40.635 40.800 -0.065 0.000 0.959 265 D HN 0.327 nan 8.370 nan 0.000 0.452 266 D N -0.644 119.690 120.400 -0.109 0.000 2.084 266 D HA -0.117 4.524 4.640 0.002 0.000 0.194 266 D C 1.845 178.056 176.300 -0.147 0.000 0.990 266 D CA 0.495 54.421 54.000 -0.123 0.000 0.826 266 D CB -0.092 40.634 40.800 -0.122 0.000 0.971 266 D HN 0.015 nan 8.370 nan 0.000 0.453 267 L N 0.619 121.760 121.223 -0.136 0.000 2.042 267 L HA -0.115 4.226 4.340 0.002 0.000 0.210 267 L C 1.866 178.582 176.870 -0.255 0.000 1.076 267 L CA 1.495 56.234 54.840 -0.168 0.000 0.749 267 L CB -0.461 41.562 42.059 -0.059 0.000 0.893 267 L HN 0.157 nan 8.230 nan 0.000 0.432 268 I N -0.714 119.737 120.570 -0.199 0.000 2.127 268 I HA -0.339 3.832 4.170 0.002 0.000 0.241 268 I C 2.671 178.582 176.117 -0.343 0.000 1.075 268 I CA 1.491 62.620 61.300 -0.285 0.000 1.334 268 I CB -0.322 37.555 38.000 -0.206 0.000 1.040 268 I HN 0.264 nan 8.210 nan 0.000 0.405 269 R N 0.510 120.856 120.500 -0.256 0.000 2.096 269 R HA -0.190 4.151 4.340 0.002 0.000 0.235 269 R C 2.338 178.499 176.300 -0.233 0.000 1.127 269 R CA 1.330 57.295 56.100 -0.224 0.000 0.968 269 R CB -0.238 29.972 30.300 -0.150 0.000 0.861 269 R HN 0.308 nan 8.270 nan 0.000 0.440 270 K N 0.252 120.505 120.400 -0.246 0.000 2.002 270 K HA -0.117 4.205 4.320 0.002 0.000 0.209 270 K C 2.018 178.421 176.600 -0.328 0.000 1.048 270 K CA 1.436 57.571 56.287 -0.253 0.000 0.930 270 K CB -0.065 32.287 32.500 -0.246 0.000 0.714 270 K HN -0.027 nan 8.250 nan 0.000 0.438 271 V N 0.815 120.470 119.914 -0.430 0.000 2.332 271 V HA -0.247 3.874 4.120 0.002 0.000 0.248 271 V C 2.234 178.106 176.094 -0.371 0.000 1.055 271 V CA 1.560 63.565 62.300 -0.492 0.000 1.038 271 V CB -0.282 31.082 31.823 -0.764 0.000 0.651 271 V HN 0.147 nan 8.190 nan 0.000 0.450 272 V N -0.245 119.430 119.914 -0.399 0.000 2.295 272 V HA -0.274 3.847 4.120 0.002 0.000 0.246 272 V C 2.396 178.376 176.094 -0.190 0.000 1.049 272 V CA 2.126 64.204 62.300 -0.371 0.000 1.024 272 V CB -0.649 30.900 31.823 -0.458 0.000 0.648 272 V HN 0.616 nan 8.190 nan 0.000 0.447 273 E N 0.129 120.216 120.200 -0.187 0.000 2.153 273 E HA -0.178 4.173 4.350 0.002 0.000 0.194 273 E C 2.207 178.701 176.600 -0.177 0.000 0.988 273 E CA 1.645 57.965 56.400 -0.134 0.000 0.811 273 E CB -0.188 29.437 29.700 -0.125 0.000 0.746 273 E HN 0.688 nan 8.360 nan 0.000 0.466 274 V N -1.572 118.150 119.914 -0.319 0.000 2.379 274 V HA -0.150 3.972 4.120 0.002 0.000 0.245 274 V C 1.798 177.633 176.094 -0.431 0.000 1.044 274 V CA 1.369 63.400 62.300 -0.450 0.000 1.036 274 V CB -0.588 30.817 31.823 -0.696 0.000 0.664 274 V HN 0.052 nan 8.190 nan 0.000 0.453 275 F N 0.624 120.542 119.950 -0.054 0.000 2.619 275 F HA 0.414 4.942 4.527 0.001 0.000 0.293 275 F C 1.231 177.030 175.800 -0.002 0.000 1.119 275 F CA -0.568 57.416 58.000 -0.026 0.000 1.445 275 F CB -0.620 38.322 39.000 -0.096 0.000 1.119 275 F HN 0.129 nan 8.300 nan 0.000 0.573 276 K N 0.923 121.398 120.400 0.124 0.000 4.405 276 K HA -0.174 4.147 4.320 0.002 0.000 0.287 276 K C -2.716 173.993 176.600 0.182 0.000 0.905 276 K CA -0.072 56.297 56.287 0.136 0.000 0.867 276 K CB -1.511 31.044 32.500 0.092 0.000 1.652 276 K HN 0.195 nan 8.250 nan 0.000 0.435 277 P HA 0.057 nan 4.420 nan 0.000 0.278 277 P C 0.613 178.133 177.300 0.367 0.000 1.258 277 P CA -0.108 63.134 63.100 0.236 0.000 0.811 277 P CB 1.390 33.186 31.700 0.160 0.000 1.063 278 G N 1.120 110.099 108.800 0.297 0.000 2.545 278 G HA2 0.064 4.025 3.960 0.002 0.000 0.212 278 G HA3 0.064 4.025 3.960 0.002 0.000 0.212 278 G C 0.292 175.422 174.900 0.383 0.000 1.144 278 G CA 0.152 45.415 45.100 0.271 0.000 0.813 278 G HN 0.651 nan 8.290 nan 0.000 0.531 279 K N -1.010 119.619 120.400 0.383 0.000 2.551 279 K HA 0.645 4.966 4.320 0.002 0.000 0.269 279 K C -1.469 175.348 176.600 0.361 0.000 0.949 279 K CA -1.111 55.379 56.287 0.338 0.000 0.849 279 K CB 2.062 34.682 32.500 0.201 0.000 1.411 279 K HN 0.266 nan 8.250 nan 0.000 0.432 280 F N -1.335 118.656 119.950 0.068 0.000 2.719 280 F HA 0.652 5.180 4.527 0.001 0.000 0.309 280 F C -1.753 174.047 175.800 0.000 0.000 1.138 280 F CA -1.158 56.838 58.000 -0.007 0.000 0.943 280 F CB 1.069 39.995 39.000 -0.123 0.000 1.304 280 F HN 0.405 nan 8.300 nan 0.000 0.445 281 V N -0.431 119.566 119.914 0.137 0.000 2.914 281 V HA 0.973 5.094 4.120 0.002 0.000 0.314 281 V C -0.586 175.505 176.094 -0.006 0.000 1.084 281 V CA -0.202 62.035 62.300 -0.105 0.000 0.963 281 V CB 1.252 33.039 31.823 -0.060 0.000 1.025 281 V HN 1.343 nan 8.190 nan 0.000 0.432 282 T N -0.100 114.322 114.554 -0.220 0.000 2.908 282 T HA 0.856 5.207 4.350 0.002 0.000 0.290 282 T C -0.230 174.254 174.700 -0.360 0.000 1.034 282 T CA -0.028 61.972 62.100 -0.166 0.000 1.010 282 T CB 1.728 70.551 68.868 -0.075 0.000 1.068 282 T HN 1.598 nan 8.240 nan 0.000 0.481 283 T N 0.585 114.936 114.554 -0.338 0.000 2.886 283 T HA 0.702 5.053 4.350 0.002 0.000 0.292 283 T C -1.207 173.215 174.700 -0.462 0.000 1.012 283 T CA -0.899 60.886 62.100 -0.525 0.000 0.982 283 T CB 1.550 70.071 68.868 -0.579 0.000 1.018 283 T HN 0.774 nan 8.240 nan 0.000 0.451 284 L N 2.833 123.612 121.223 -0.740 0.000 2.476 284 L HA 0.744 5.085 4.340 0.002 0.000 0.269 284 L C -2.013 174.614 176.870 -0.405 0.000 0.965 284 L CA -0.833 53.722 54.840 -0.474 0.000 0.845 284 L CB 1.322 43.119 42.059 -0.436 0.000 1.259 284 L HN 0.794 nan 8.230 nan 0.000 0.403 285 F N 4.450 124.370 119.950 -0.050 0.000 2.450 285 F HA 0.810 5.338 4.527 0.002 0.000 0.332 285 F C -0.147 175.759 175.800 0.178 0.000 1.093 285 F CA -0.562 57.528 58.000 0.150 0.000 1.003 285 F CB 2.119 41.100 39.000 -0.031 0.000 1.151 285 F HN 0.156 nan 8.300 nan 0.000 0.474 286 V N 3.478 123.690 119.914 0.496 0.000 2.752 286 V HA 0.258 4.379 4.120 0.002 0.000 0.302 286 V C -0.752 175.510 176.094 0.280 0.000 1.133 286 V CA -1.094 61.404 62.300 0.329 0.000 0.919 286 V CB 1.710 33.641 31.823 0.179 0.000 1.026 286 V HN 0.814 nan 8.190 nan 0.000 0.429 287 N N 3.803 122.542 118.700 0.065 0.000 2.593 287 N HA 0.364 5.105 4.740 0.002 0.000 0.304 287 N C 0.722 176.188 175.510 -0.073 0.000 1.296 287 N CA -0.509 52.421 53.050 -0.201 0.000 0.950 287 N CB 0.500 38.570 38.487 -0.695 0.000 1.127 287 N HN 0.431 nan 8.380 nan 0.000 0.587 288 Q N 0.200 119.945 119.800 -0.092 0.000 1.800 288 Q HA -0.006 4.335 4.340 0.002 0.000 0.289 288 Q C 1.274 177.263 176.000 -0.019 0.000 1.015 288 Q CA 2.395 58.176 55.803 -0.036 0.000 0.890 288 Q CB -0.943 27.776 28.738 -0.033 0.000 0.958 288 Q HN 0.714 nan 8.270 nan 0.000 0.416 289 S N 0.310 115.997 115.700 -0.021 0.000 2.954 289 S HA 0.059 4.530 4.470 0.002 0.000 0.234 289 S C 0.191 174.793 174.600 0.002 0.000 0.978 289 S CA -0.111 58.085 58.200 -0.006 0.000 1.045 289 S CB -0.420 62.778 63.200 -0.004 0.000 0.807 289 S HN 0.259 nan 8.310 nan 0.000 0.508 290 S N 1.682 117.386 115.700 0.006 0.000 2.510 290 S HA 0.119 4.590 4.470 0.002 0.000 0.279 290 S C 0.978 175.596 174.600 0.029 0.000 1.284 290 S CA -0.490 57.727 58.200 0.030 0.000 1.059 290 S CB 0.285 63.518 63.200 0.055 0.000 0.901 290 S HN 0.367 nan 8.310 nan 0.000 0.491 291 K N 2.922 123.339 120.400 0.028 0.000 2.643 291 K HA 0.017 4.338 4.320 0.002 0.000 0.193 291 K C 0.161 176.763 176.600 0.002 0.000 1.027 291 K CA 0.019 56.313 56.287 0.011 0.000 1.033 291 K CB -0.716 31.787 32.500 0.006 0.000 0.827 291 K HN 0.544 nan 8.250 nan 0.000 0.500 300 Q N 0.022 119.877 119.800 0.093 0.000 1.896 300 Q HA -0.181 4.161 4.340 0.002 0.000 0.274 300 Q C -0.071 176.017 176.000 0.147 0.000 2.442 300 Q CA 2.256 58.104 55.803 0.074 0.000 0.777 300 Q CB -1.654 27.099 28.738 0.026 0.000 1.652 300 Q HN 0.651 nan 8.270 nan 0.000 0.564 301 K N 0.650 121.110 120.400 0.100 0.000 2.468 301 K HA 0.827 5.148 4.320 0.002 0.000 0.252 301 K C -0.696 175.924 176.600 0.034 0.000 0.932 301 K CA -0.560 55.800 56.287 0.121 0.000 0.794 301 K CB 2.033 34.578 32.500 0.076 0.000 1.241 301 K HN 0.325 nan 8.250 nan 0.000 0.428 302 I N 1.827 122.415 120.570 0.031 0.000 2.466 302 I HA 0.157 4.328 4.170 0.002 0.000 0.289 302 I C 0.018 176.220 176.117 0.141 0.000 1.026 302 I CA -1.032 60.259 61.300 -0.015 0.000 1.078 302 I CB 2.013 39.861 38.000 -0.254 0.000 1.249 302 I HN 0.555 nan 8.210 nan 0.000 0.429 303 E N 4.357 124.618 120.200 0.101 0.000 2.652 303 E HA -0.011 4.340 4.350 0.002 0.000 0.255 303 E C 1.172 177.837 176.600 0.108 0.000 0.952 303 E CA 1.411 57.862 56.400 0.086 0.000 0.947 303 E CB 0.526 30.249 29.700 0.037 0.000 0.912 303 E HN 1.004 nan 8.360 nan 0.000 0.489 304 G N 3.459 112.266 108.800 0.011 0.000 2.267 304 G HA2 -0.310 3.651 3.960 0.002 0.000 0.257 304 G HA3 -0.310 3.651 3.960 0.002 0.000 0.257 304 G C 0.051 174.790 174.900 -0.268 0.000 0.998 304 G CA 0.070 45.080 45.100 -0.150 0.000 0.620 304 G HN 0.416 nan 8.290 nan 0.000 0.529 305 F N 0.869 120.850 119.950 0.052 0.000 2.436 305 F HA 0.642 5.171 4.527 0.003 0.000 0.340 305 F C 0.466 176.339 175.800 0.122 0.000 1.113 305 F CA -0.971 57.086 58.000 0.095 0.000 1.022 305 F CB 1.925 40.989 39.000 0.107 0.000 1.128 305 F HN 0.013 nan 8.300 nan 0.000 0.466 306 K N 4.579 125.126 120.400 0.246 0.000 2.267 306 K HA 0.252 4.573 4.320 0.002 0.000 0.282 306 K C -0.314 176.341 176.600 0.090 0.000 1.078 306 K CA -0.422 55.943 56.287 0.130 0.000 0.903 306 K CB 0.600 33.133 32.500 0.054 0.000 1.111 306 K HN 0.628 nan 8.250 nan 0.000 0.475 307 R N 5.605 126.109 120.500 0.008 0.000 2.401 307 R HA 0.065 4.407 4.340 0.002 0.000 0.299 307 R C 0.074 176.208 176.300 -0.277 0.000 1.064 307 R CA -0.372 55.514 56.100 -0.357 0.000 1.000 307 R CB 0.418 30.432 30.300 -0.477 0.000 0.973 307 R HN 0.680 nan 8.270 nan 0.000 0.438 308 L N 2.212 123.235 121.223 -0.332 0.000 2.189 308 L HA 0.214 4.555 4.340 0.002 0.000 0.199 308 L C 0.387 177.145 176.870 -0.186 0.000 1.074 308 L CA 1.360 56.085 54.840 -0.193 0.000 0.783 308 L CB -0.625 41.353 42.059 -0.134 0.000 0.955 308 L HN 0.679 nan 8.230 nan 0.000 0.460 309 D N -1.934 118.315 120.400 -0.253 0.000 2.419 309 D HA 0.341 4.982 4.640 0.002 0.000 0.234 309 D C -0.948 175.199 176.300 -0.255 0.000 1.014 309 D CA -0.098 53.810 54.000 -0.153 0.000 0.919 309 D CB 3.178 44.004 40.800 0.042 0.000 1.366 309 D HN -0.016 nan 8.370 nan 0.000 0.490 310 C N 1.847 121.075 119.300 -0.118 0.000 3.044 310 C HA 0.292 4.753 4.460 0.002 0.000 0.382 310 C C -1.564 173.413 174.990 -0.021 0.000 1.071 310 C CA -0.290 58.647 59.018 -0.134 0.000 1.296 310 C CB -0.179 27.460 27.740 -0.169 0.000 1.730 310 C HN 0.492 nan 8.230 nan 0.000 0.513 311 Q N 3.097 122.936 119.800 0.066 0.000 2.356 311 Q HA 0.690 5.031 4.340 0.002 0.000 0.270 311 Q C -0.373 175.655 176.000 0.047 0.000 1.058 311 Q CA -0.258 55.594 55.803 0.083 0.000 0.802 311 Q CB 2.604 31.431 28.738 0.149 0.000 1.303 311 Q HN 0.840 nan 8.270 nan 0.000 0.444 312 S N 0.541 116.247 115.700 0.011 0.000 2.648 312 S HA 0.974 5.445 4.470 0.002 0.000 0.305 312 S C -0.721 173.878 174.600 -0.000 0.000 1.094 312 S CA -0.400 57.785 58.200 -0.025 0.000 0.983 312 S CB 2.115 65.277 63.200 -0.064 0.000 1.101 312 S HN 0.759 nan 8.310 nan 0.000 0.514 316 N N 0.366 119.339 118.700 0.456 0.000 2.132 316 N HA -0.144 4.597 4.740 0.002 0.000 0.191 316 N C 0.518 176.188 175.510 0.267 0.000 1.015 316 N CA 2.361 55.599 53.050 0.314 0.000 0.864 316 N CB -0.063 38.608 38.487 0.307 0.000 1.006 316 N HN 0.516 nan 8.380 nan 0.000 0.430 317 D N -3.117 117.483 120.400 0.333 0.000 2.097 317 D HA 0.041 4.682 4.640 0.002 0.000 0.325 317 D C -0.294 176.087 176.300 0.134 0.000 1.087 317 D CA -0.053 54.040 54.000 0.154 0.000 0.917 317 D CB 0.165 40.980 40.800 0.024 0.000 1.784 317 D HN 0.126 nan 8.370 nan 0.000 0.532 318 Y N 2.147 122.662 120.300 0.357 0.000 2.346 318 Y HA 0.224 4.775 4.550 0.002 0.000 0.330 318 Y C 1.296 177.371 175.900 0.291 0.000 1.178 318 Y CA -0.005 58.330 58.100 0.392 0.000 1.331 318 Y CB 0.638 39.483 38.460 0.642 0.000 1.253 318 Y HN -0.316 nan 8.280 nan 0.000 0.529 319 N N 2.337 121.241 118.700 0.341 0.000 2.492 319 N HA 0.404 5.145 4.740 0.002 0.000 0.289 319 N C -1.615 174.005 175.510 0.183 0.000 1.133 319 N CA -0.432 52.702 53.050 0.141 0.000 0.961 319 N CB 1.713 40.244 38.487 0.073 0.000 1.186 319 N HN 0.491 nan 8.380 nan 0.000 0.493 320 F N 0.920 120.756 119.950 -0.190 0.000 2.608 320 F HA 0.495 5.023 4.527 0.002 0.000 0.309 320 F C -1.361 174.286 175.800 -0.255 0.000 1.103 320 F CA -0.711 57.111 58.000 -0.296 0.000 0.954 320 F CB 1.354 40.108 39.000 -0.409 0.000 1.267 320 F HN 0.124 nan 8.300 nan 0.000 0.444 321 V N 7.110 126.280 119.914 -1.239 0.000 2.841 321 V HA 0.674 4.796 4.120 0.002 0.000 0.310 321 V C -2.076 173.357 176.094 -1.101 0.000 1.090 321 V CA -0.691 61.108 62.300 -0.836 0.000 0.930 321 V CB 1.989 33.557 31.823 -0.425 0.000 1.014 321 V HN 0.720 nan 8.190 nan 0.000 0.425 322 F N 5.399 124.930 119.950 -0.699 0.000 2.540 322 F HA 0.873 5.401 4.527 0.002 0.000 0.317 322 F C -0.262 175.348 175.800 -0.317 0.000 1.104 322 F CA 0.213 57.911 58.000 -0.504 0.000 0.913 322 F CB 2.297 41.172 39.000 -0.208 0.000 1.170 322 F HN 0.685 nan 8.300 nan 0.000 0.450 323 T N 1.439 115.279 114.554 -1.190 0.000 2.903 323 T HA 0.649 5.000 4.350 0.002 0.000 0.299 323 T C -1.192 172.756 174.700 -1.252 0.000 1.093 323 T CA -0.931 60.568 62.100 -1.002 0.000 1.002 323 T CB 1.553 70.081 68.868 -0.567 0.000 1.127 323 T HN 0.691 nan 8.240 nan 0.000 0.488 324 S N 0.987 116.043 115.700 -1.074 0.000 2.647 324 S HA 0.759 5.230 4.470 0.002 0.000 0.300 324 S C -1.639 172.407 174.600 -0.924 0.000 1.129 324 S CA -0.755 56.982 58.200 -0.772 0.000 1.029 324 S CB 0.101 63.075 63.200 -0.377 0.000 1.007 324 S HN 0.549 nan 8.310 nan 0.000 0.484 325 F N 2.179 121.742 119.950 -0.646 0.000 2.579 325 F HA 0.889 5.417 4.527 0.001 0.000 0.324 325 F C 0.436 176.074 175.800 -0.269 0.000 1.058 325 F CA -0.679 56.982 58.000 -0.564 0.000 0.944 325 F CB 2.174 40.513 39.000 -1.101 0.000 1.245 325 F HN 0.701 nan 8.300 nan 0.000 0.477 326 A N 1.345 124.317 122.820 0.252 0.000 2.594 326 A HA 0.611 4.932 4.320 0.002 0.000 0.295 326 A C -1.252 176.502 177.584 0.283 0.000 1.071 326 A CA -1.044 51.165 52.037 0.287 0.000 0.685 326 A CB 1.542 20.612 19.000 0.117 0.000 1.285 326 A HN 0.515 nan 8.150 nan 0.000 0.405 327 K N 0.873 121.345 120.400 0.120 0.000 2.485 327 K HA 0.037 4.359 4.320 0.002 0.000 0.277 327 K C 0.712 177.255 176.600 -0.095 0.000 0.990 327 K CA 0.041 56.229 56.287 -0.165 0.000 0.994 327 K CB 1.100 33.530 32.500 -0.117 0.000 0.906 327 K HN 0.724 nan 8.250 nan 0.000 0.488 328 K N 2.263 122.572 120.400 -0.150 0.000 1.968 328 K HA -0.108 4.213 4.320 0.002 0.000 0.215 328 K C -0.010 176.559 176.600 -0.052 0.000 1.040 328 K CA 1.377 57.617 56.287 -0.078 0.000 0.959 328 K CB -0.065 32.383 32.500 -0.087 0.000 0.740 328 K HN 0.707 nan 8.250 nan 0.000 0.443 329 Q N 0.000 119.763 119.800 -0.061 0.000 2.315 329 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 329 Q CA 0.000 55.779 55.803 -0.040 0.000 1.022 329 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 329 Q HN 0.000 nan 8.270 nan 0.000 0.481