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 2r6q_1_A DATA FIRST_RESID 77 DATA SEQUENCE GPSGLGLPAG LYAFNSGGIS LDLGINDPVP FNTVGSQFGT AISQLDADTF DATA SEQUENCE VISETGFYKI TVIANTATAS VLGGLTIQVN GVPVPGTGSS LISLGAPIVI DATA SEQUENCE QAITQITTTP SLVEVIVTGL GLSLALGTSA SIIIEKVA 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 77 G HA2 0.000 nan 3.960 nan 0.000 0.244 77 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 77 G C 0.000 174.892 174.900 -0.013 0.000 0.946 77 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 78 P HA 0.289 nan 4.420 nan 0.000 0.264 78 P C 0.714 178.005 177.300 -0.015 0.000 1.193 78 P CA 0.076 63.166 63.100 -0.015 0.000 0.763 78 P CB 1.175 32.865 31.700 -0.017 0.000 0.810 79 S N 0.291 115.983 115.700 -0.014 0.000 2.556 79 S HA 0.204 4.676 4.470 0.003 0.000 0.216 79 S C 1.022 175.614 174.600 -0.014 0.000 0.970 79 S CA -0.223 57.969 58.200 -0.013 0.000 0.912 79 S CB -0.234 62.959 63.200 -0.011 0.000 0.790 79 S HN 0.601 nan 8.310 nan 0.000 0.504 80 G N 0.944 109.735 108.800 -0.016 0.000 2.483 80 G HA2 0.510 4.472 3.960 0.003 0.000 0.248 80 G HA3 0.510 4.472 3.960 0.003 0.000 0.248 80 G C 0.230 175.119 174.900 -0.018 0.000 1.248 80 G CA -0.628 44.462 45.100 -0.016 0.000 0.838 80 G HN 0.417 nan 8.290 nan 0.000 0.566 81 L N 1.596 122.811 121.223 -0.014 0.000 2.693 81 L HA 0.355 4.696 4.340 0.003 0.000 0.235 81 L C 1.428 178.287 176.870 -0.019 0.000 1.127 81 L CA 0.534 55.364 54.840 -0.016 0.000 0.914 81 L CB -0.599 41.455 42.059 -0.008 0.000 1.193 81 L HN 1.000 nan 8.230 nan 0.000 0.502 82 G N 0.503 109.294 108.800 -0.015 0.000 2.526 82 G HA2 -0.156 3.806 3.960 0.003 0.000 0.250 82 G HA3 -0.156 3.806 3.960 0.003 0.000 0.250 82 G C -0.848 174.069 174.900 0.029 0.000 1.289 82 G CA -0.900 44.193 45.100 -0.013 0.000 0.947 82 G HN -0.032 nan 8.290 nan 0.000 0.517 83 L N 1.234 122.507 121.223 0.083 0.000 2.360 83 L HA 0.457 4.798 4.340 0.003 0.000 0.271 83 L C -0.790 176.223 176.870 0.238 0.000 1.057 83 L CA -1.738 53.194 54.840 0.153 0.000 0.803 83 L CB 1.706 43.901 42.059 0.228 0.000 1.207 83 L HN 0.511 nan 8.230 nan 0.000 0.445 84 P HA 0.058 nan 4.420 nan 0.000 0.225 84 P C -0.202 177.191 177.300 0.155 0.000 1.156 84 P CA 0.601 63.783 63.100 0.138 0.000 0.787 84 P CB 0.530 32.258 31.700 0.046 0.000 0.802 85 A N -1.237 121.590 122.820 0.011 0.000 2.605 85 A HA 0.675 4.996 4.320 0.003 0.000 0.294 85 A C -0.869 176.229 177.584 -0.811 0.000 1.062 85 A CA -0.028 51.756 52.037 -0.420 0.000 0.682 85 A CB 1.337 20.241 19.000 -0.159 0.000 1.278 85 A HN 0.189 nan 8.150 nan 0.000 0.410 86 G N -0.569 107.411 108.800 -1.367 0.000 2.703 86 G HA2 0.689 4.651 3.960 0.003 0.000 0.294 86 G HA3 0.689 4.651 3.960 0.003 0.000 0.294 86 G C -2.022 172.589 174.900 -0.481 0.000 1.451 86 G CA -0.262 44.353 45.100 -0.808 0.000 0.869 86 G HN 1.610 nan 8.290 nan 0.000 0.516 87 L N 0.783 121.899 121.223 -0.177 0.000 2.493 87 L HA 0.762 5.103 4.340 0.003 0.000 0.265 87 L C -1.994 174.895 176.870 0.030 0.000 0.954 87 L CA -1.137 53.669 54.840 -0.057 0.000 0.844 87 L CB 2.347 44.359 42.059 -0.078 0.000 1.302 87 L HN 0.699 nan 8.230 nan 0.000 0.405 88 Y N 4.898 125.189 120.300 -0.014 0.000 2.331 88 Y HA 0.849 5.401 4.550 0.003 0.000 0.334 88 Y C -0.885 175.062 175.900 0.078 0.000 0.960 88 Y CA -0.647 57.466 58.100 0.022 0.000 1.130 88 Y CB 1.553 40.069 38.460 0.094 0.000 1.164 88 Y HN 0.707 nan 8.280 nan 0.000 0.458 89 A N 6.184 128.870 122.820 -0.224 0.000 2.479 89 A HA 0.919 5.241 4.320 0.003 0.000 0.296 89 A C -1.824 175.735 177.584 -0.042 0.000 1.121 89 A CA -0.546 51.336 52.037 -0.259 0.000 0.743 89 A CB 1.313 20.304 19.000 -0.015 0.000 1.323 89 A HN 0.989 nan 8.150 nan 0.000 0.415 90 F N -1.105 118.841 119.950 -0.005 0.000 2.686 90 F HA 0.746 5.275 4.527 0.003 0.000 0.311 90 F C -1.131 174.788 175.800 0.198 0.000 1.128 90 F CA -1.132 56.985 58.000 0.194 0.000 0.946 90 F CB 1.331 40.360 39.000 0.049 0.000 1.336 90 F HN 0.457 nan 8.300 nan 0.000 0.457 91 N N 0.772 119.663 118.700 0.319 0.000 2.392 91 N HA 0.630 5.372 4.740 0.003 0.000 0.283 91 N C -1.553 174.091 175.510 0.224 0.000 1.003 91 N CA -0.241 52.871 53.050 0.102 0.000 0.892 91 N CB 1.747 40.191 38.487 -0.072 0.000 1.193 91 N HN 0.939 nan 8.380 nan 0.000 0.487 92 S N 1.552 117.359 115.700 0.178 0.000 2.521 92 S HA 0.949 5.420 4.470 0.003 0.000 0.295 92 S C -0.148 174.506 174.600 0.090 0.000 1.098 92 S CA -0.580 57.738 58.200 0.197 0.000 0.999 92 S CB 1.651 65.048 63.200 0.329 0.000 1.034 92 S HN 0.680 nan 8.310 nan 0.000 0.483 93 G N 0.109 108.950 108.800 0.068 0.000 2.495 93 G HA2 0.551 4.513 3.960 0.003 0.000 0.294 93 G HA3 0.551 4.513 3.960 0.003 0.000 0.294 93 G C 0.116 175.034 174.900 0.031 0.000 1.397 93 G CA -0.236 44.886 45.100 0.037 0.000 0.790 93 G HN 1.203 nan 8.290 nan 0.000 0.486 94 G N -0.945 107.867 108.800 0.020 0.000 3.088 94 G HA2 0.472 4.434 3.960 0.003 0.000 0.217 94 G HA3 0.472 4.434 3.960 0.003 0.000 0.217 94 G C 0.617 175.524 174.900 0.011 0.000 1.159 94 G CA 0.763 45.873 45.100 0.017 0.000 0.760 94 G HN 1.126 nan 8.290 nan 0.000 0.550 95 I N -2.297 118.277 120.570 0.008 0.000 3.074 95 I HA 0.649 4.820 4.170 0.003 0.000 0.310 95 I C 0.051 176.169 176.117 0.002 0.000 1.153 95 I CA -1.238 60.065 61.300 0.004 0.000 0.993 95 I CB 1.989 39.989 38.000 0.000 0.000 1.237 95 I HN -0.058 nan 8.210 nan 0.000 0.443 96 S N 3.076 118.777 115.700 0.001 0.000 2.584 96 S HA 0.473 4.944 4.470 0.003 0.000 0.270 96 S C -0.471 174.124 174.600 -0.009 0.000 1.346 96 S CA -0.566 57.632 58.200 -0.002 0.000 1.018 96 S CB 1.283 64.482 63.200 -0.001 0.000 0.899 96 S HN 0.665 nan 8.310 nan 0.000 0.542 97 L N 1.600 122.815 121.223 -0.014 0.000 2.325 97 L HA 0.564 4.906 4.340 0.003 0.000 0.281 97 L C -1.556 175.301 176.870 -0.022 0.000 1.004 97 L CA -0.344 54.482 54.840 -0.023 0.000 0.823 97 L CB 1.472 43.509 42.059 -0.036 0.000 1.236 97 L HN 0.661 nan 8.230 nan 0.000 0.415 98 D N 6.424 126.812 120.400 -0.020 0.000 2.233 98 D HA 0.491 5.133 4.640 0.003 0.000 0.240 98 D C -0.601 175.687 176.300 -0.020 0.000 1.074 98 D CA 0.093 54.083 54.000 -0.017 0.000 0.838 98 D CB 1.994 42.787 40.800 -0.012 0.000 1.124 98 D HN 0.439 nan 8.370 nan 0.000 0.475 99 L N 1.035 122.247 121.223 -0.019 0.000 2.354 99 L HA 0.665 5.007 4.340 0.003 0.000 0.269 99 L C 0.918 177.780 176.870 -0.013 0.000 1.005 99 L CA -0.920 53.908 54.840 -0.020 0.000 0.819 99 L CB 2.229 44.273 42.059 -0.025 0.000 1.311 99 L HN 0.307 nan 8.230 nan 0.000 0.423 100 G N 0.964 109.757 108.800 -0.011 0.000 2.552 100 G HA2 0.522 4.484 3.960 0.003 0.000 0.324 100 G HA3 0.522 4.484 3.960 0.003 0.000 0.324 100 G C -0.650 174.247 174.900 -0.004 0.000 1.217 100 G CA -0.810 44.286 45.100 -0.007 0.000 0.989 100 G HN 0.591 nan 8.290 nan 0.000 0.490 101 I N -0.080 120.489 120.570 -0.002 0.000 2.845 101 I HA -0.123 4.049 4.170 0.003 0.000 0.296 101 I C 0.800 176.918 176.117 0.001 0.000 1.216 101 I CA 1.060 62.361 61.300 0.001 0.000 1.438 101 I CB 0.042 38.043 38.000 0.002 0.000 1.342 101 I HN 0.927 nan 8.210 nan 0.000 0.577 102 N N 2.374 121.077 118.700 0.004 0.000 2.936 102 N HA -0.203 4.538 4.740 0.003 0.000 0.236 102 N C -0.812 174.700 175.510 0.003 0.000 0.930 102 N CA 0.924 53.977 53.050 0.005 0.000 0.966 102 N CB -0.911 37.578 38.487 0.003 0.000 1.090 102 N HN 0.632 nan 8.380 nan 0.000 0.592 103 D N 1.297 121.697 120.400 -0.001 0.000 2.382 103 D HA 0.173 4.815 4.640 0.003 0.000 0.245 103 D C -2.080 174.220 176.300 -0.001 0.000 1.120 103 D CA -0.938 53.058 54.000 -0.007 0.000 0.890 103 D CB 0.536 41.327 40.800 -0.015 0.000 1.201 103 D HN 0.109 nan 8.370 nan 0.000 0.433 104 P HA 0.076 nan 4.420 nan 0.000 0.278 104 P C -0.379 176.906 177.300 -0.025 0.000 1.238 104 P CA -0.513 62.595 63.100 0.014 0.000 0.794 104 P CB 0.747 32.460 31.700 0.022 0.000 0.955 105 V N 4.966 124.864 119.914 -0.027 0.000 2.521 105 V HA 0.149 4.271 4.120 0.003 0.000 0.286 105 V C -1.573 174.327 176.094 -0.325 0.000 1.034 105 V CA -1.107 61.083 62.300 -0.184 0.000 1.045 105 V CB 0.237 31.932 31.823 -0.213 0.000 0.974 105 V HN 0.614 nan 8.190 nan 0.000 0.480 106 P HA 0.388 nan 4.420 nan 0.000 0.281 106 P C -1.137 175.797 177.300 -0.609 0.000 1.249 106 P CA -0.422 62.491 63.100 -0.312 0.000 0.810 106 P CB 0.761 32.350 31.700 -0.184 0.000 1.008 107 F N 1.640 121.579 119.950 -0.017 0.000 2.691 107 F HA 0.212 4.740 4.527 0.002 0.000 0.371 107 F C 1.343 177.066 175.800 -0.129 0.000 1.159 107 F CA -0.623 57.366 58.000 -0.019 0.000 1.174 107 F CB 0.338 39.418 39.000 0.133 0.000 1.419 107 F HN 0.184 nan 8.300 nan 0.000 0.514 108 N N -0.575 118.087 118.700 -0.062 0.000 2.571 108 N HA -0.036 4.705 4.740 0.003 0.000 0.189 108 N C -0.186 175.200 175.510 -0.206 0.000 1.154 108 N CA 0.400 53.381 53.050 -0.116 0.000 0.907 108 N CB -0.082 38.347 38.487 -0.097 0.000 0.977 108 N HN 0.280 nan 8.380 nan 0.000 0.449 109 T N 0.045 114.368 114.554 -0.385 0.000 2.921 109 T HA 0.386 4.737 4.350 0.003 0.000 0.297 109 T C -0.875 173.481 174.700 -0.574 0.000 1.013 109 T CA -0.717 61.034 62.100 -0.581 0.000 0.990 109 T CB 2.462 70.694 68.868 -1.061 0.000 1.023 109 T HN -0.178 nan 8.240 nan 0.000 0.447 110 V N 3.171 122.903 119.914 -0.304 0.000 2.406 110 V HA 0.446 4.567 4.120 0.003 0.000 0.272 110 V C 1.429 177.437 176.094 -0.144 0.000 1.043 110 V CA 0.051 62.236 62.300 -0.190 0.000 0.915 110 V CB 1.219 33.007 31.823 -0.058 0.000 0.988 110 V HN 1.154 nan 8.190 nan 0.000 0.466 111 G N 3.263 111.970 108.800 -0.155 0.000 2.411 111 G HA2 0.117 4.078 3.960 0.003 0.000 0.213 111 G HA3 0.117 4.078 3.960 0.003 0.000 0.213 111 G C 0.565 175.601 174.900 0.228 0.000 1.166 111 G CA 0.847 46.007 45.100 0.101 0.000 0.802 111 G HN 0.681 nan 8.290 nan 0.000 0.533 112 S N -1.154 114.686 115.700 0.234 0.000 2.552 112 S HA 0.540 5.012 4.470 0.003 0.000 0.272 112 S C -1.999 172.721 174.600 0.200 0.000 1.150 112 S CA -0.645 57.699 58.200 0.240 0.000 0.849 112 S CB 1.581 64.970 63.200 0.315 0.000 1.113 112 S HN 0.600 nan 8.310 nan 0.000 0.458 113 Q N 2.053 121.964 119.800 0.185 0.000 2.403 113 Q HA 0.594 4.935 4.340 0.003 0.000 0.267 113 Q C -1.676 174.437 176.000 0.189 0.000 0.991 113 Q CA -0.949 54.925 55.803 0.118 0.000 0.906 113 Q CB 1.117 29.885 28.738 0.049 0.000 1.422 113 Q HN 0.593 nan 8.270 nan 0.000 0.400 114 F N -0.245 119.739 119.950 0.055 0.000 2.588 114 F HA 0.918 5.445 4.527 0.001 0.000 0.314 114 F C 0.391 176.217 175.800 0.044 0.000 1.069 114 F CA -0.074 57.952 58.000 0.044 0.000 0.931 114 F CB 1.566 40.588 39.000 0.036 0.000 1.260 114 F HN 1.031 nan 8.300 nan 0.000 0.465 115 G N 1.547 110.439 108.800 0.153 0.000 2.782 115 G HA2 0.115 4.076 3.960 0.003 0.000 0.228 115 G HA3 0.115 4.076 3.960 0.003 0.000 0.228 115 G C 0.184 175.092 174.900 0.013 0.000 1.372 115 G CA 0.032 45.169 45.100 0.062 0.000 0.862 115 G HN 1.879 nan 8.290 nan 0.000 0.547 116 T N -3.488 111.075 114.554 0.015 0.000 3.058 116 T HA 0.628 4.979 4.350 0.003 0.000 0.278 116 T C 2.158 176.867 174.700 0.014 0.000 0.974 116 T CA 1.294 63.401 62.100 0.013 0.000 0.893 116 T CB 0.638 69.519 68.868 0.022 0.000 1.138 116 T HN 2.026 nan 8.240 nan 0.000 0.529 117 A N 1.598 124.432 122.820 0.024 0.000 2.019 117 A HA 0.375 4.697 4.320 0.003 0.000 0.219 117 A C 0.825 178.435 177.584 0.043 0.000 1.164 117 A CA 0.630 52.708 52.037 0.067 0.000 0.644 117 A CB -0.497 18.593 19.000 0.149 0.000 0.805 117 A HN 0.671 nan 8.150 nan 0.000 0.449 118 I N -0.335 120.240 120.570 0.009 0.000 2.466 118 I HA 0.397 4.569 4.170 0.003 0.000 0.289 118 I C -0.706 175.414 176.117 0.005 0.000 1.026 118 I CA -0.086 61.208 61.300 -0.009 0.000 1.078 118 I CB 2.407 40.390 38.000 -0.028 0.000 1.249 118 I HN -0.057 nan 8.210 nan 0.000 0.429 119 S N 3.887 119.611 115.700 0.039 0.000 2.595 119 S HA 0.478 4.950 4.470 0.003 0.000 0.281 119 S C -1.006 173.655 174.600 0.101 0.000 1.117 119 S CA -0.752 57.478 58.200 0.050 0.000 0.873 119 S CB 2.195 65.403 63.200 0.012 0.000 1.108 119 S HN 0.617 nan 8.310 nan 0.000 0.477 120 Q N 1.198 121.028 119.800 0.051 0.000 2.314 120 Q HA 0.441 4.782 4.340 0.003 0.000 0.259 120 Q C 0.223 176.138 176.000 -0.143 0.000 0.951 120 Q CA -0.521 55.222 55.803 -0.101 0.000 0.909 120 Q CB 0.990 29.656 28.738 -0.120 0.000 1.236 120 Q HN 0.642 nan 8.270 nan 0.000 0.444 121 L N 4.120 125.226 121.223 -0.195 0.000 2.068 121 L HA 0.155 4.497 4.340 0.003 0.000 0.204 121 L C -0.327 176.457 176.870 -0.145 0.000 1.076 121 L CA 1.925 56.683 54.840 -0.136 0.000 0.753 121 L CB 0.138 42.126 42.059 -0.119 0.000 0.910 121 L HN 0.912 nan 8.230 nan 0.000 0.439 122 D N -3.590 116.687 120.400 -0.204 0.000 2.759 122 D HA 0.355 4.997 4.640 0.003 0.000 0.321 122 D C 0.672 176.839 176.300 -0.222 0.000 1.267 122 D CA -0.031 53.868 54.000 -0.169 0.000 0.933 122 D CB 0.419 41.148 40.800 -0.119 0.000 1.431 122 D HN -0.050 nan 8.370 nan 0.000 0.504 123 A N -0.525 122.205 122.820 -0.150 0.000 2.024 123 A HA -0.130 4.192 4.320 0.003 0.000 0.220 123 A C 1.135 178.656 177.584 -0.106 0.000 1.164 123 A CA 1.835 53.800 52.037 -0.120 0.000 0.643 123 A CB -0.653 18.297 19.000 -0.083 0.000 0.806 123 A HN 0.524 nan 8.150 nan 0.000 0.451 124 D N -1.312 119.011 120.400 -0.128 0.000 2.367 124 D HA 0.115 4.757 4.640 0.003 0.000 0.207 124 D C -0.211 176.025 176.300 -0.106 0.000 1.034 124 D CA 0.776 54.742 54.000 -0.056 0.000 0.861 124 D CB 0.448 41.223 40.800 -0.042 0.000 0.943 124 D HN 0.298 nan 8.370 nan 0.000 0.515 125 T N 0.328 114.678 114.554 -0.340 0.000 2.971 125 T HA 0.454 4.806 4.350 0.003 0.000 0.304 125 T C -0.668 173.693 174.700 -0.565 0.000 1.038 125 T CA -0.603 61.323 62.100 -0.290 0.000 1.007 125 T CB 1.392 70.173 68.868 -0.146 0.000 1.055 125 T HN -0.243 nan 8.240 nan 0.000 0.451 126 F N 1.222 121.145 119.950 -0.045 0.000 2.507 126 F HA 0.751 5.280 4.527 0.002 0.000 0.327 126 F C 0.135 175.884 175.800 -0.086 0.000 1.068 126 F CA -1.123 56.831 58.000 -0.077 0.000 0.965 126 F CB 1.623 40.556 39.000 -0.111 0.000 1.192 126 F HN 0.294 nan 8.300 nan 0.000 0.476 127 V N 4.490 124.446 119.914 0.071 0.000 2.540 127 V HA 0.577 4.698 4.120 0.003 0.000 0.302 127 V C -0.793 175.276 176.094 -0.041 0.000 1.035 127 V CA -0.644 61.652 62.300 -0.007 0.000 0.873 127 V CB 1.576 33.384 31.823 -0.026 0.000 0.992 127 V HN 0.624 nan 8.190 nan 0.000 0.428 128 I N 6.195 126.699 120.570 -0.110 0.000 2.339 128 I HA 0.386 4.558 4.170 0.003 0.000 0.290 128 I C 0.850 176.899 176.117 -0.112 0.000 0.994 128 I CA -0.132 61.053 61.300 -0.192 0.000 1.191 128 I CB 2.134 39.859 38.000 -0.459 0.000 1.343 128 I HN 0.794 nan 8.210 nan 0.000 0.458 129 S N 3.230 118.900 115.700 -0.050 0.000 2.559 129 S HA 0.325 4.796 4.470 0.003 0.000 0.226 129 S C 0.208 174.820 174.600 0.021 0.000 1.000 129 S CA -0.460 57.732 58.200 -0.013 0.000 0.948 129 S CB 0.063 63.262 63.200 -0.002 0.000 0.870 129 S HN 0.644 nan 8.310 nan 0.000 0.497 130 E N 2.276 122.516 120.200 0.066 0.000 2.248 130 E HA 0.380 4.732 4.350 0.003 0.000 0.267 130 E C -0.821 175.876 176.600 0.161 0.000 0.877 130 E CA -0.754 55.712 56.400 0.111 0.000 0.759 130 E CB 1.919 31.701 29.700 0.136 0.000 1.182 130 E HN 0.388 nan 8.360 nan 0.000 0.418 131 T N -0.171 114.443 114.554 0.099 0.000 2.900 131 T HA 0.610 4.962 4.350 0.003 0.000 0.307 131 T C 0.664 175.439 174.700 0.126 0.000 1.065 131 T CA 0.167 62.320 62.100 0.088 0.000 1.105 131 T CB 1.201 70.087 68.868 0.029 0.000 0.979 131 T HN 0.766 nan 8.240 nan 0.000 0.544 132 G N 0.746 109.599 108.800 0.088 0.000 2.339 132 G HA2 0.341 4.303 3.960 0.003 0.000 0.275 132 G HA3 0.341 4.303 3.960 0.003 0.000 0.275 132 G C -1.794 173.048 174.900 -0.097 0.000 1.323 132 G CA -1.152 43.965 45.100 0.028 0.000 0.927 132 G HN 0.657 nan 8.290 nan 0.000 0.486 133 F N 0.315 120.211 119.950 -0.090 0.000 2.469 133 F HA 0.778 5.306 4.527 0.002 0.000 0.332 133 F C -0.457 175.187 175.800 -0.260 0.000 1.103 133 F CA -0.448 57.525 58.000 -0.045 0.000 0.979 133 F CB 1.993 40.964 39.000 -0.048 0.000 1.137 133 F HN 0.370 nan 8.300 nan 0.000 0.463 134 Y N 1.547 121.915 120.300 0.112 0.000 2.425 134 Y HA 0.379 4.930 4.550 0.002 0.000 0.344 134 Y C -0.212 175.713 175.900 0.043 0.000 0.969 134 Y CA -1.288 56.839 58.100 0.045 0.000 1.052 134 Y CB 2.027 40.478 38.460 -0.015 0.000 1.215 134 Y HN 0.409 nan 8.280 nan 0.000 0.451 135 K N 4.232 124.708 120.400 0.127 0.000 2.201 135 K HA 0.672 4.994 4.320 0.003 0.000 0.278 135 K C -1.398 175.238 176.600 0.059 0.000 1.027 135 K CA -0.202 56.132 56.287 0.078 0.000 0.909 135 K CB 0.520 33.044 32.500 0.040 0.000 1.062 135 K HN 0.710 nan 8.250 nan 0.000 0.465 136 I N 3.702 124.292 120.570 0.034 0.000 2.466 136 I HA 0.224 4.396 4.170 0.003 0.000 0.289 136 I C -0.622 175.489 176.117 -0.009 0.000 1.026 136 I CA -0.856 60.436 61.300 -0.013 0.000 1.078 136 I CB 2.213 40.195 38.000 -0.029 0.000 1.249 136 I HN 0.650 nan 8.210 nan 0.000 0.429 137 T N 2.865 117.406 114.554 -0.023 0.000 2.841 137 T HA 0.745 5.096 4.350 0.003 0.000 0.285 137 T C -0.629 174.072 174.700 0.003 0.000 0.991 137 T CA -0.768 61.332 62.100 -0.000 0.000 0.966 137 T CB 1.896 70.767 68.868 0.006 0.000 0.962 137 T HN 0.186 nan 8.240 nan 0.000 0.438 138 V N 4.068 124.004 119.914 0.035 0.000 2.604 138 V HA 0.585 4.707 4.120 0.003 0.000 0.305 138 V C -0.455 175.698 176.094 0.099 0.000 1.043 138 V CA -0.934 61.416 62.300 0.082 0.000 0.888 138 V CB 1.699 33.587 31.823 0.107 0.000 0.995 138 V HN 0.912 nan 8.190 nan 0.000 0.429 139 I N 3.655 124.307 120.570 0.137 0.000 2.447 139 I HA 0.743 4.915 4.170 0.003 0.000 0.287 139 I C -0.006 176.195 176.117 0.141 0.000 1.023 139 I CA -0.567 60.803 61.300 0.116 0.000 1.083 139 I CB 1.944 40.005 38.000 0.101 0.000 1.245 139 I HN 0.674 nan 8.210 nan 0.000 0.434 140 A N 5.753 128.635 122.820 0.103 0.000 2.304 140 A HA 0.596 4.917 4.320 0.003 0.000 0.314 140 A C -0.792 176.827 177.584 0.057 0.000 1.187 140 A CA -0.724 51.363 52.037 0.084 0.000 0.810 140 A CB 0.562 19.603 19.000 0.069 0.000 1.183 140 A HN 0.662 nan 8.150 nan 0.000 0.487 141 N N 2.723 121.454 118.700 0.052 0.000 2.437 141 N HA 0.259 5.000 4.740 0.003 0.000 0.243 141 N C 0.231 175.756 175.510 0.026 0.000 1.041 141 N CA 0.112 53.185 53.050 0.038 0.000 0.940 141 N CB 1.549 40.060 38.487 0.041 0.000 1.133 141 N HN 0.785 nan 8.380 nan 0.000 0.506 142 T N -0.943 113.624 114.554 0.022 0.000 2.882 142 T HA 0.600 4.952 4.350 0.003 0.000 0.287 142 T C 0.592 175.299 174.700 0.012 0.000 1.014 142 T CA -0.905 61.204 62.100 0.015 0.000 1.049 142 T CB 1.320 70.196 68.868 0.015 0.000 1.001 142 T HN 0.372 nan 8.240 nan 0.000 0.525 143 A N 1.736 124.561 122.820 0.008 0.000 2.332 143 A HA 0.510 4.831 4.320 0.003 0.000 0.258 143 A C 1.642 179.230 177.584 0.006 0.000 1.087 143 A CA -0.170 51.871 52.037 0.006 0.000 0.802 143 A CB -0.038 18.964 19.000 0.003 0.000 1.042 143 A HN 1.114 nan 8.150 nan 0.000 0.489 144 T N -1.460 113.097 114.554 0.006 0.000 3.085 144 T HA 0.356 4.707 4.350 0.003 0.000 0.263 144 T C 0.566 175.268 174.700 0.004 0.000 1.127 144 T CA 0.813 62.917 62.100 0.006 0.000 1.103 144 T CB -0.227 68.644 68.868 0.005 0.000 0.921 144 T HN 1.263 nan 8.240 nan 0.000 0.510 145 A N 0.809 123.631 122.820 0.004 0.000 2.285 145 A HA 0.744 5.065 4.320 0.003 0.000 0.310 145 A C -0.143 177.442 177.584 0.002 0.000 1.266 145 A CA -0.662 51.376 52.037 0.003 0.000 0.832 145 A CB 1.208 20.209 19.000 0.002 0.000 1.163 145 A HN 0.284 nan 8.150 nan 0.000 0.499 146 S N 1.804 117.505 115.700 0.003 0.000 2.537 146 S HA 0.552 5.024 4.470 0.003 0.000 0.270 146 S C -0.610 173.992 174.600 0.003 0.000 1.142 146 S CA -0.423 57.779 58.200 0.002 0.000 0.870 146 S CB 1.297 64.499 63.200 0.004 0.000 1.112 146 S HN 0.880 nan 8.310 nan 0.000 0.466 147 V N 4.156 124.071 119.914 0.002 0.000 2.963 147 V HA 0.210 4.332 4.120 0.003 0.000 0.306 147 V C 0.476 176.572 176.094 0.004 0.000 1.077 147 V CA 0.038 62.339 62.300 0.002 0.000 1.124 147 V CB 0.782 32.606 31.823 0.001 0.000 0.987 147 V HN 0.779 nan 8.190 nan 0.000 0.487 148 L N 4.661 125.887 121.223 0.005 0.000 2.796 148 L HA 0.329 4.671 4.340 0.003 0.000 0.235 148 L C 1.122 177.996 176.870 0.007 0.000 1.344 148 L CA -0.032 54.811 54.840 0.006 0.000 1.245 148 L CB -0.665 41.397 42.059 0.006 0.000 1.556 148 L HN 0.862 nan 8.230 nan 0.000 0.423 149 G N -0.507 108.298 108.800 0.007 0.000 2.582 149 G HA2 0.715 4.677 3.960 0.003 0.000 0.232 149 G HA3 0.715 4.677 3.960 0.003 0.000 0.232 149 G C -0.045 174.862 174.900 0.012 0.000 1.458 149 G CA 0.245 45.350 45.100 0.009 0.000 1.062 149 G HN 0.433 nan 8.290 nan 0.000 0.566 150 G N -2.231 106.578 108.800 0.014 0.000 2.619 150 G HA2 0.549 4.511 3.960 0.003 0.000 0.305 150 G HA3 0.549 4.511 3.960 0.003 0.000 0.305 150 G C -1.769 173.145 174.900 0.024 0.000 1.330 150 G CA -0.782 44.329 45.100 0.019 0.000 0.789 150 G HN 0.610 nan 8.290 nan 0.000 0.487 151 L N -0.588 120.653 121.223 0.031 0.000 2.350 151 L HA 0.821 5.163 4.340 0.003 0.000 0.260 151 L C -0.272 176.622 176.870 0.041 0.000 1.015 151 L CA -0.814 54.050 54.840 0.040 0.000 0.821 151 L CB 2.675 44.767 42.059 0.055 0.000 1.370 151 L HN 0.684 nan 8.230 nan 0.000 0.416 152 T N 1.022 115.603 114.554 0.046 0.000 2.883 152 T HA 0.657 5.009 4.350 0.003 0.000 0.301 152 T C -1.156 173.576 174.700 0.054 0.000 1.158 152 T CA -0.384 61.742 62.100 0.043 0.000 1.007 152 T CB 1.385 70.273 68.868 0.033 0.000 1.186 152 T HN 0.335 nan 8.240 nan 0.000 0.499 153 I N 3.352 123.950 120.570 0.047 0.000 2.331 153 I HA 0.400 4.571 4.170 0.003 0.000 0.292 153 I C 0.223 176.361 176.117 0.036 0.000 0.998 153 I CA -0.570 60.759 61.300 0.049 0.000 1.267 153 I CB 1.525 39.546 38.000 0.035 0.000 1.386 153 I HN 0.484 nan 8.210 nan 0.000 0.476 154 Q N 5.067 124.891 119.800 0.040 0.000 2.342 154 Q HA 0.618 4.960 4.340 0.003 0.000 0.267 154 Q C -1.290 174.720 176.000 0.016 0.000 1.038 154 Q CA -0.856 54.963 55.803 0.026 0.000 0.832 154 Q CB 3.362 32.117 28.738 0.028 0.000 1.323 154 Q HN 0.394 nan 8.270 nan 0.000 0.448 155 V N 3.430 123.343 119.914 -0.001 0.000 2.378 155 V HA 0.191 4.313 4.120 0.003 0.000 0.288 155 V C -0.195 175.888 176.094 -0.018 0.000 1.016 155 V CA -0.807 61.482 62.300 -0.019 0.000 0.840 155 V CB 1.375 33.176 31.823 -0.037 0.000 0.994 155 V HN 0.855 nan 8.190 nan 0.000 0.431 156 N N 4.121 122.810 118.700 -0.019 0.000 2.727 156 N HA -0.221 4.520 4.740 0.003 0.000 0.249 156 N C 1.196 176.700 175.510 -0.009 0.000 1.048 156 N CA 1.481 54.521 53.050 -0.017 0.000 0.714 156 N CB -1.066 37.406 38.487 -0.024 0.000 0.959 156 N HN 1.539 nan 8.380 nan 0.000 0.544 157 G N -2.864 105.934 108.800 -0.002 0.000 2.184 157 G HA2 -0.317 3.645 3.960 0.003 0.000 0.264 157 G HA3 -0.317 3.645 3.960 0.003 0.000 0.264 157 G C -0.034 174.867 174.900 0.003 0.000 0.975 157 G CA 0.406 45.507 45.100 0.002 0.000 0.642 157 G HN 0.527 nan 8.290 nan 0.000 0.536 158 V N 1.694 121.608 119.914 0.001 0.000 2.384 158 V HA 0.481 4.603 4.120 0.003 0.000 0.287 158 V C -1.890 174.207 176.094 0.006 0.000 1.020 158 V CA -1.883 60.418 62.300 0.002 0.000 0.850 158 V CB 1.907 33.729 31.823 -0.003 0.000 0.987 158 V HN 0.062 nan 8.190 nan 0.000 0.436 159 P HA 0.054 nan 4.420 nan 0.000 0.265 159 P C -0.270 177.038 177.300 0.013 0.000 1.193 159 P CA 0.089 63.197 63.100 0.014 0.000 0.765 159 P CB 0.421 32.131 31.700 0.016 0.000 0.823 160 V N 6.987 126.910 119.914 0.015 0.000 2.521 160 V HA 0.087 4.208 4.120 0.003 0.000 0.286 160 V C -1.812 174.293 176.094 0.020 0.000 1.034 160 V CA -1.268 61.042 62.300 0.016 0.000 1.045 160 V CB 0.107 31.941 31.823 0.018 0.000 0.974 160 V HN 0.554 nan 8.190 nan 0.000 0.480 161 P HA 0.188 nan 4.420 nan 0.000 0.265 161 P C 0.952 178.266 177.300 0.023 0.000 1.193 161 P CA 1.420 64.532 63.100 0.020 0.000 0.765 161 P CB 0.551 32.264 31.700 0.021 0.000 0.823 162 G N 2.323 111.135 108.800 0.021 0.000 2.176 162 G HA2 -0.292 3.670 3.960 0.003 0.000 0.253 162 G HA3 -0.292 3.670 3.960 0.003 0.000 0.253 162 G C 0.872 175.786 174.900 0.023 0.000 0.979 162 G CA 0.582 45.696 45.100 0.022 0.000 0.641 162 G HN 0.639 nan 8.290 nan 0.000 0.530 163 T N -0.941 113.628 114.554 0.025 0.000 3.107 163 T HA 0.490 4.841 4.350 0.003 0.000 0.249 163 T C 1.352 176.069 174.700 0.029 0.000 1.096 163 T CA 1.018 63.135 62.100 0.028 0.000 1.012 163 T CB 0.599 69.485 68.868 0.030 0.000 0.977 163 T HN 1.405 nan 8.240 nan 0.000 0.527 164 G N 0.793 109.609 108.800 0.025 0.000 2.364 164 G HA2 0.448 4.410 3.960 0.003 0.000 0.267 164 G HA3 0.448 4.410 3.960 0.003 0.000 0.267 164 G C -0.736 174.178 174.900 0.024 0.000 1.233 164 G CA -0.430 44.684 45.100 0.025 0.000 0.885 164 G HN 0.371 nan 8.290 nan 0.000 0.490 165 S N 0.788 116.504 115.700 0.026 0.000 2.547 165 S HA 0.645 5.116 4.470 0.003 0.000 0.281 165 S C -0.459 174.155 174.600 0.023 0.000 1.118 165 S CA -0.577 57.638 58.200 0.025 0.000 0.947 165 S CB 1.816 65.033 63.200 0.028 0.000 1.053 165 S HN 0.783 nan 8.310 nan 0.000 0.482 166 S N 3.798 119.509 115.700 0.019 0.000 2.472 166 S HA 0.636 5.108 4.470 0.003 0.000 0.303 166 S C -0.716 173.894 174.600 0.016 0.000 1.099 166 S CA -0.687 57.523 58.200 0.017 0.000 1.077 166 S CB 0.840 64.049 63.200 0.014 0.000 1.031 166 S HN 0.732 nan 8.310 nan 0.000 0.487 167 L N 6.489 127.721 121.223 0.015 0.000 2.367 167 L HA 0.446 4.788 4.340 0.003 0.000 0.275 167 L C 0.602 177.479 176.870 0.011 0.000 1.129 167 L CA 0.560 55.408 54.840 0.014 0.000 0.839 167 L CB 0.460 42.526 42.059 0.013 0.000 1.133 167 L HN 0.809 nan 8.230 nan 0.000 0.453 168 I N -0.024 120.553 120.570 0.011 0.000 4.655 168 I HA 0.345 4.517 4.170 0.003 0.000 0.333 168 I C 0.244 176.367 176.117 0.008 0.000 1.312 168 I CA -0.091 61.215 61.300 0.009 0.000 1.270 168 I CB 0.592 38.597 38.000 0.009 0.000 1.318 168 I HN 0.544 nan 8.210 nan 0.000 0.456 169 S N 2.402 118.107 115.700 0.009 0.000 2.530 169 S HA 0.582 5.054 4.470 0.003 0.000 0.322 169 S C -0.352 174.253 174.600 0.009 0.000 1.085 169 S CA -0.598 57.607 58.200 0.009 0.000 1.096 169 S CB 0.798 64.003 63.200 0.009 0.000 0.988 169 S HN 0.304 nan 8.310 nan 0.000 0.466 170 L N 4.648 125.876 121.223 0.008 0.000 2.513 170 L HA 0.298 4.640 4.340 0.003 0.000 0.272 170 L C 1.654 178.529 176.870 0.008 0.000 1.187 170 L CA 0.903 55.748 54.840 0.008 0.000 0.895 170 L CB 0.106 42.169 42.059 0.006 0.000 1.147 170 L HN 1.101 nan 8.230 nan 0.000 0.483 171 G N 2.077 110.883 108.800 0.010 0.000 2.195 171 G HA2 -0.253 3.708 3.960 0.003 0.000 0.246 171 G HA3 -0.253 3.708 3.960 0.003 0.000 0.246 171 G C 0.396 175.304 174.900 0.013 0.000 0.984 171 G CA -0.022 45.084 45.100 0.011 0.000 0.633 171 G HN 0.947 nan 8.290 nan 0.000 0.525 172 A N 1.428 124.256 122.820 0.013 0.000 2.351 172 A HA 0.702 5.024 4.320 0.003 0.000 0.257 172 A C -1.348 176.247 177.584 0.019 0.000 1.087 172 A CA -0.495 51.551 52.037 0.015 0.000 0.798 172 A CB 0.429 19.438 19.000 0.014 0.000 1.033 172 A HN 0.291 nan 8.150 nan 0.000 0.488 173 P HA 0.319 nan 4.420 nan 0.000 0.278 173 P C -0.862 176.456 177.300 0.030 0.000 1.238 173 P CA 0.044 63.161 63.100 0.029 0.000 0.794 173 P CB 0.666 32.384 31.700 0.030 0.000 0.955 174 I N 2.435 123.027 120.570 0.036 0.000 2.304 174 I HA 0.219 4.390 4.170 0.003 0.000 0.291 174 I C -0.026 176.119 176.117 0.047 0.000 1.018 174 I CA -0.735 60.588 61.300 0.039 0.000 1.260 174 I CB 1.224 39.248 38.000 0.041 0.000 1.390 174 I HN -0.001 nan 8.210 nan 0.000 0.475 175 V N 8.054 127.992 119.914 0.040 0.000 2.444 175 V HA 0.522 4.644 4.120 0.003 0.000 0.294 175 V C -0.126 175.991 176.094 0.037 0.000 1.022 175 V CA -0.449 61.875 62.300 0.041 0.000 0.850 175 V CB 1.832 33.674 31.823 0.032 0.000 0.992 175 V HN 0.492 nan 8.190 nan 0.000 0.426 176 I N 5.101 125.696 120.570 0.042 0.000 2.582 176 I HA 0.578 4.750 4.170 0.003 0.000 0.292 176 I C -0.474 175.661 176.117 0.031 0.000 1.066 176 I CA -0.496 60.827 61.300 0.037 0.000 1.053 176 I CB 2.274 40.300 38.000 0.044 0.000 1.241 176 I HN 0.782 nan 8.210 nan 0.000 0.421 177 Q N 5.444 125.260 119.800 0.027 0.000 2.423 177 Q HA 0.955 5.296 4.340 0.003 0.000 0.278 177 Q C -1.721 174.295 176.000 0.027 0.000 1.097 177 Q CA -0.995 54.823 55.803 0.024 0.000 0.809 177 Q CB 3.271 32.022 28.738 0.020 0.000 1.391 177 Q HN 0.725 nan 8.270 nan 0.000 0.428 178 A N 1.903 124.742 122.820 0.031 0.000 2.612 178 A HA 0.700 5.021 4.320 0.003 0.000 0.293 178 A C -1.548 176.070 177.584 0.057 0.000 1.075 178 A CA -0.829 51.233 52.037 0.041 0.000 0.680 178 A CB 1.441 20.464 19.000 0.039 0.000 1.279 178 A HN 0.719 nan 8.150 nan 0.000 0.411 179 I N 0.834 121.449 120.570 0.076 0.000 2.441 179 I HA 0.623 4.795 4.170 0.003 0.000 0.295 179 I C 0.115 176.313 176.117 0.134 0.000 0.994 179 I CA -0.399 60.973 61.300 0.120 0.000 1.144 179 I CB 2.258 40.339 38.000 0.134 0.000 1.314 179 I HN 0.628 nan 8.210 nan 0.000 0.445 180 T N 4.908 119.551 114.554 0.149 0.000 2.900 180 T HA 0.257 4.608 4.350 0.003 0.000 0.295 180 T C -1.075 173.650 174.700 0.042 0.000 1.044 180 T CA -0.490 61.664 62.100 0.090 0.000 0.995 180 T CB 1.680 70.573 68.868 0.042 0.000 1.072 180 T HN 0.627 nan 8.240 nan 0.000 0.473 181 Q N 4.185 123.915 119.800 -0.117 0.000 2.303 181 Q HA 0.433 4.774 4.340 0.003 0.000 0.257 181 Q C -0.784 175.082 176.000 -0.222 0.000 0.941 181 Q CA -0.753 54.795 55.803 -0.424 0.000 0.931 181 Q CB 0.554 28.904 28.738 -0.647 0.000 1.215 181 Q HN 0.516 nan 8.270 nan 0.000 0.437 182 I N 4.796 125.273 120.570 -0.155 0.000 2.297 182 I HA 0.094 4.266 4.170 0.003 0.000 0.291 182 I C 1.112 177.172 176.117 -0.096 0.000 1.033 182 I CA 0.085 61.328 61.300 -0.096 0.000 1.253 182 I CB 0.868 38.814 38.000 -0.089 0.000 1.396 182 I HN 0.787 nan 8.210 nan 0.000 0.476 183 T N 0.222 114.723 114.554 -0.089 0.000 3.010 183 T HA 0.112 4.464 4.350 0.003 0.000 0.257 183 T C 0.677 175.352 174.700 -0.043 0.000 1.020 183 T CA -0.070 61.990 62.100 -0.067 0.000 0.938 183 T CB 0.122 68.951 68.868 -0.066 0.000 1.049 183 T HN 0.566 nan 8.240 nan 0.000 0.522 184 T N 0.964 115.491 114.554 -0.045 0.000 2.876 184 T HA 0.676 5.027 4.350 0.003 0.000 0.289 184 T C -0.651 174.024 174.700 -0.041 0.000 1.014 184 T CA -0.584 61.495 62.100 -0.036 0.000 0.986 184 T CB 2.038 70.886 68.868 -0.032 0.000 1.021 184 T HN 0.330 nan 8.240 nan 0.000 0.458 185 T N 0.342 114.878 114.554 -0.031 0.000 2.916 185 T HA 0.745 5.097 4.350 0.003 0.000 0.298 185 T C -2.798 171.887 174.700 -0.026 0.000 1.031 185 T CA -1.347 60.733 62.100 -0.033 0.000 0.993 185 T CB 1.018 69.873 68.868 -0.022 0.000 1.045 185 T HN 0.705 nan 8.240 nan 0.000 0.454 186 P HA 0.521 nan 4.420 nan 0.000 0.275 186 P C -0.762 176.507 177.300 -0.051 0.000 1.228 186 P CA -0.430 62.645 63.100 -0.041 0.000 0.786 186 P CB 0.954 32.633 31.700 -0.034 0.000 0.927 187 S N 1.046 116.702 115.700 -0.074 0.000 2.532 187 S HA 0.549 5.020 4.470 0.003 0.000 0.301 187 S C -0.155 174.402 174.600 -0.072 0.000 1.083 187 S CA -0.687 57.466 58.200 -0.079 0.000 1.025 187 S CB 0.815 63.948 63.200 -0.111 0.000 1.056 187 S HN 0.301 nan 8.310 nan 0.000 0.494 188 L N 2.574 123.768 121.223 -0.047 0.000 2.317 188 L HA 0.673 5.015 4.340 0.003 0.000 0.281 188 L C -0.917 175.950 176.870 -0.004 0.000 1.024 188 L CA -0.869 53.958 54.840 -0.022 0.000 0.810 188 L CB 1.554 43.603 42.059 -0.017 0.000 1.240 188 L HN 0.291 nan 8.230 nan 0.000 0.427 189 V N 2.456 122.397 119.914 0.045 0.000 2.495 189 V HA 0.498 4.620 4.120 0.003 0.000 0.298 189 V C -0.339 175.860 176.094 0.176 0.000 1.031 189 V CA -0.608 61.740 62.300 0.080 0.000 0.871 189 V CB 1.943 33.794 31.823 0.046 0.000 0.988 189 V HN 0.777 nan 8.190 nan 0.000 0.432 190 E N 2.473 122.758 120.200 0.141 0.000 2.408 190 E HA 0.638 4.989 4.350 0.003 0.000 0.275 190 E C -1.770 174.935 176.600 0.175 0.000 0.935 190 E CA -0.863 55.648 56.400 0.185 0.000 0.775 190 E CB 3.021 32.786 29.700 0.108 0.000 1.277 190 E HN 0.372 nan 8.360 nan 0.000 0.455 191 V N 2.954 123.013 119.914 0.242 0.000 2.357 191 V HA 0.353 4.475 4.120 0.003 0.000 0.284 191 V C -0.471 175.702 176.094 0.132 0.000 1.018 191 V CA -0.649 61.771 62.300 0.200 0.000 0.841 191 V CB 0.898 32.911 31.823 0.318 0.000 0.991 191 V HN 0.484 nan 8.190 nan 0.000 0.437 192 I N 4.984 125.604 120.570 0.085 0.000 2.474 192 I HA 0.429 4.601 4.170 0.003 0.000 0.294 192 I C 0.105 176.245 176.117 0.039 0.000 1.005 192 I CA -0.789 60.543 61.300 0.053 0.000 1.113 192 I CB 2.057 40.081 38.000 0.041 0.000 1.289 192 I HN 0.227 nan 8.210 nan 0.000 0.436 193 V N 5.192 125.121 119.914 0.024 0.000 2.614 193 V HA 0.327 4.449 4.120 0.003 0.000 0.291 193 V C 0.756 176.859 176.094 0.015 0.000 1.049 193 V CA -0.128 62.182 62.300 0.017 0.000 1.038 193 V CB 1.178 33.005 31.823 0.006 0.000 0.980 193 V HN 0.984 nan 8.190 nan 0.000 0.481 194 T N 1.493 116.056 114.554 0.015 0.000 2.940 194 T HA 0.838 5.189 4.350 0.003 0.000 0.288 194 T C 0.435 175.141 174.700 0.010 0.000 1.045 194 T CA 0.149 62.257 62.100 0.013 0.000 1.018 194 T CB 1.702 70.579 68.868 0.016 0.000 1.151 194 T HN 1.715 nan 8.240 nan 0.000 0.529 195 G N 0.649 109.454 108.800 0.009 0.000 2.547 195 G HA2 -0.230 3.731 3.960 0.003 0.000 0.271 195 G HA3 -0.230 3.731 3.960 0.003 0.000 0.271 195 G C 0.567 175.470 174.900 0.005 0.000 1.209 195 G CA 0.171 45.275 45.100 0.007 0.000 0.959 195 G HN 1.050 nan 8.290 nan 0.000 0.563 196 L N 2.180 123.405 121.223 0.004 0.000 2.395 196 L HA 0.477 4.819 4.340 0.003 0.000 0.218 196 L C 1.671 178.541 176.870 0.001 0.000 1.130 196 L CA 1.225 56.067 54.840 0.003 0.000 0.826 196 L CB -0.899 41.161 42.059 0.003 0.000 0.941 196 L HN 1.958 nan 8.230 nan 0.000 0.451 197 G N -0.229 108.572 108.800 0.002 0.000 2.354 197 G HA2 0.222 4.183 3.960 0.003 0.000 0.582 197 G HA3 0.222 4.183 3.960 0.003 0.000 0.582 197 G C -2.111 172.789 174.900 0.001 0.000 1.316 197 G CA -0.722 44.378 45.100 -0.000 0.000 0.995 197 G HN -0.094 nan 8.290 nan 0.000 0.573 198 L N -0.508 120.714 121.223 -0.002 0.000 2.545 198 L HA 0.800 5.142 4.340 0.003 0.000 0.258 198 L C -0.396 176.471 176.870 -0.006 0.000 0.942 198 L CA -0.342 54.497 54.840 -0.001 0.000 0.855 198 L CB 2.233 44.292 42.059 0.001 0.000 1.374 198 L HN 0.994 nan 8.230 nan 0.000 0.411 199 S N 4.010 119.708 115.700 -0.004 0.000 2.482 199 S HA 0.802 5.274 4.470 0.003 0.000 0.303 199 S C -0.825 173.772 174.600 -0.005 0.000 1.091 199 S CA -0.556 57.640 58.200 -0.006 0.000 1.057 199 S CB 1.337 64.534 63.200 -0.004 0.000 1.031 199 S HN 0.503 nan 8.310 nan 0.000 0.485 200 L N 2.107 123.324 121.223 -0.009 0.000 2.334 200 L HA 0.719 5.061 4.340 0.003 0.000 0.272 200 L C 0.554 177.423 176.870 -0.000 0.000 1.020 200 L CA -1.040 53.797 54.840 -0.005 0.000 0.812 200 L CB 1.307 43.356 42.059 -0.017 0.000 1.264 200 L HN 0.708 nan 8.230 nan 0.000 0.439 201 A N 1.831 124.656 122.820 0.008 0.000 2.366 201 A HA 0.470 4.791 4.320 0.003 0.000 0.249 201 A C -0.208 177.383 177.584 0.013 0.000 1.084 201 A CA -0.481 51.563 52.037 0.011 0.000 0.794 201 A CB 0.267 19.276 19.000 0.015 0.000 1.034 201 A HN 0.597 nan 8.150 nan 0.000 0.491 202 L N 0.102 121.333 121.223 0.013 0.000 2.473 202 L HA 0.662 5.004 4.340 0.003 0.000 0.268 202 L C 0.909 177.794 176.870 0.025 0.000 1.215 202 L CA 0.760 55.610 54.840 0.017 0.000 0.823 202 L CB -0.648 41.419 42.059 0.014 0.000 1.099 202 L HN 2.009 nan 8.230 nan 0.000 0.483 203 G N 1.334 110.154 108.800 0.033 0.000 2.603 203 G HA2 -0.215 3.747 3.960 0.003 0.000 0.245 203 G HA3 -0.215 3.747 3.960 0.003 0.000 0.245 203 G C 0.039 174.978 174.900 0.065 0.000 1.195 203 G CA -0.142 44.983 45.100 0.042 0.000 0.953 203 G HN 0.953 nan 8.290 nan 0.000 0.566 204 T N 1.964 116.555 114.554 0.063 0.000 2.782 204 T HA 0.508 4.860 4.350 0.003 0.000 0.298 204 T C 1.612 176.366 174.700 0.089 0.000 0.944 204 T CA 0.712 62.873 62.100 0.102 0.000 1.001 204 T CB 1.003 69.909 68.868 0.063 0.000 0.932 204 T HN 1.065 nan 8.240 nan 0.000 0.524 205 S N 2.013 117.762 115.700 0.083 0.000 2.436 205 S HA 0.390 4.862 4.470 0.003 0.000 0.228 205 S C 0.926 175.559 174.600 0.055 0.000 1.014 205 S CA -0.109 58.116 58.200 0.042 0.000 0.950 205 S CB 0.162 63.361 63.200 -0.002 0.000 0.784 205 S HN 0.880 nan 8.310 nan 0.000 0.504 206 A N 0.846 123.733 122.820 0.111 0.000 2.605 206 A HA 0.694 5.015 4.320 0.003 0.000 0.294 206 A C -0.698 177.127 177.584 0.402 0.000 1.062 206 A CA -0.392 51.759 52.037 0.190 0.000 0.682 206 A CB 0.992 20.018 19.000 0.044 0.000 1.278 206 A HN 0.671 nan 8.150 nan 0.000 0.410 207 S N 0.282 116.261 115.700 0.465 0.000 2.595 207 S HA 0.875 5.346 4.470 0.003 0.000 0.281 207 S C -0.862 173.928 174.600 0.318 0.000 1.117 207 S CA -0.559 57.934 58.200 0.490 0.000 0.873 207 S CB 1.637 65.094 63.200 0.429 0.000 1.108 207 S HN 1.813 nan 8.310 nan 0.000 0.477 208 I N 1.220 121.824 120.570 0.055 0.000 2.656 208 I HA 0.596 4.767 4.170 0.003 0.000 0.292 208 I C -1.983 174.068 176.117 -0.110 0.000 1.144 208 I CA -1.264 59.910 61.300 -0.211 0.000 1.038 208 I CB 1.517 39.050 38.000 -0.778 0.000 1.244 208 I HN 0.809 nan 8.210 nan 0.000 0.420 209 I N 7.982 128.504 120.570 -0.080 0.000 2.436 209 I HA 0.457 4.628 4.170 0.003 0.000 0.289 209 I C -0.857 175.190 176.117 -0.117 0.000 1.010 209 I CA -0.569 60.702 61.300 -0.049 0.000 1.098 209 I CB 1.951 39.962 38.000 0.018 0.000 1.266 209 I HN 0.381 nan 8.210 nan 0.000 0.434 210 I N 5.983 126.462 120.570 -0.151 0.000 2.406 210 I HA 0.402 4.574 4.170 0.003 0.000 0.290 210 I C -0.486 175.613 176.117 -0.029 0.000 0.999 210 I CA -0.421 60.818 61.300 -0.101 0.000 1.124 210 I CB 1.699 39.583 38.000 -0.193 0.000 1.289 210 I HN 0.539 nan 8.210 nan 0.000 0.441 211 E N 4.975 125.197 120.200 0.037 0.000 2.248 211 E HA 0.304 4.655 4.350 0.003 0.000 0.267 211 E C -1.014 175.567 176.600 -0.032 0.000 0.877 211 E CA -1.044 55.357 56.400 0.002 0.000 0.759 211 E CB 2.712 32.423 29.700 0.018 0.000 1.182 211 E HN 0.342 nan 8.360 nan 0.000 0.418 212 K N 2.739 123.038 120.400 -0.168 0.000 2.310 212 K HA 0.115 4.437 4.320 0.003 0.000 0.290 212 K C 0.637 177.083 176.600 -0.257 0.000 1.077 212 K CA -0.095 55.886 56.287 -0.511 0.000 0.922 212 K CB 0.504 32.725 32.500 -0.464 0.000 1.057 212 K HN 0.436 nan 8.250 nan 0.000 0.479 213 V N 0.981 120.757 119.914 -0.230 0.000 3.565 213 V HA 0.426 4.548 4.120 0.003 0.000 0.260 213 V C 0.402 176.450 176.094 -0.076 0.000 1.231 213 V CA 0.515 62.758 62.300 -0.095 0.000 1.100 213 V CB -0.149 31.645 31.823 -0.048 0.000 0.807 213 V HN 0.655 nan 8.190 nan 0.000 0.454 214 A N 0.000 122.778 122.820 -0.070 0.000 2.254 214 A HA 0.000 4.322 4.320 0.003 0.000 0.244 214 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 214 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 214 A HN 0.000 nan 8.150 nan 0.000 0.486