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 2z5w_1_A DATA FIRST_RESID 80 DATA SEQUENCE GLGLPAGLYA FNSGGISLDL GINDPVPFNT VGSKFGTAIS QLDADTFVIS DATA SEQUENCE ETGFYKITVI ANTATASVLG GLTIQVNGVP VPGTGSSLIS LGAPIVIQAI DATA SEQUENCE TQITTTPSLV EVIVTGLGLS LALGTSASII IEKVAL 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 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 80 G C 0.000 174.886 174.900 -0.023 0.000 0.946 80 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 81 L N 0.757 121.968 121.223 -0.020 0.000 2.607 81 L HA 0.638 4.977 4.340 -0.001 0.000 0.228 81 L C 1.467 178.320 176.870 -0.029 0.000 1.123 81 L CA 0.379 55.205 54.840 -0.023 0.000 0.890 81 L CB -0.528 41.523 42.059 -0.013 0.000 1.103 81 L HN 1.743 nan 8.230 nan 0.000 0.468 82 G N 0.213 108.997 108.800 -0.026 0.000 2.587 82 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.212 82 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.212 82 G C -0.715 174.191 174.900 0.011 0.000 1.327 82 G CA -0.527 44.556 45.100 -0.029 0.000 0.898 82 G HN 0.100 nan 8.290 nan 0.000 0.551 83 L N 1.702 122.957 121.223 0.053 0.000 2.357 83 L HA 0.409 4.748 4.340 -0.001 0.000 0.273 83 L C -0.560 176.445 176.870 0.224 0.000 1.080 83 L CA -1.576 53.346 54.840 0.137 0.000 0.803 83 L CB 1.573 43.768 42.059 0.225 0.000 1.174 83 L HN 0.545 nan 8.230 nan 0.000 0.443 84 P HA 0.011 nan 4.420 nan 0.000 0.221 84 P C -0.089 177.335 177.300 0.207 0.000 1.150 84 P CA 0.682 63.872 63.100 0.149 0.000 0.800 84 P CB 0.494 32.227 31.700 0.055 0.000 0.787 85 A N -1.258 121.626 122.820 0.106 0.000 2.605 85 A HA 0.684 5.003 4.320 -0.001 0.000 0.294 85 A C -0.844 176.312 177.584 -0.713 0.000 1.062 85 A CA -0.030 51.837 52.037 -0.284 0.000 0.682 85 A CB 1.449 20.382 19.000 -0.112 0.000 1.278 85 A HN 0.213 nan 8.150 nan 0.000 0.410 86 G N -0.654 107.331 108.800 -1.359 0.000 2.667 86 G HA2 0.690 4.650 3.960 -0.001 0.000 0.294 86 G HA3 0.690 4.650 3.960 -0.001 0.000 0.294 86 G C -2.267 172.286 174.900 -0.579 0.000 1.467 86 G CA -0.365 44.193 45.100 -0.902 0.000 0.852 86 G HN 1.797 nan 8.290 nan 0.000 0.521 87 L N 0.957 122.039 121.223 -0.235 0.000 2.464 87 L HA 0.794 5.134 4.340 -0.001 0.000 0.266 87 L C -1.999 174.869 176.870 -0.003 0.000 0.965 87 L CA -1.097 53.682 54.840 -0.101 0.000 0.833 87 L CB 2.046 44.036 42.059 -0.115 0.000 1.296 87 L HN 0.711 nan 8.230 nan 0.000 0.405 88 Y N 4.915 125.193 120.300 -0.036 0.000 2.328 88 Y HA 0.882 5.431 4.550 -0.001 0.000 0.336 88 Y C -0.860 175.082 175.900 0.071 0.000 0.960 88 Y CA -0.526 57.580 58.100 0.010 0.000 1.134 88 Y CB 1.394 39.907 38.460 0.087 0.000 1.166 88 Y HN 0.883 nan 8.280 nan 0.000 0.464 89 A N 6.355 129.032 122.820 -0.238 0.000 2.469 89 A HA 0.910 5.230 4.320 -0.001 0.000 0.299 89 A C -1.819 175.741 177.584 -0.041 0.000 1.098 89 A CA -0.550 51.330 52.037 -0.262 0.000 0.737 89 A CB 1.265 20.257 19.000 -0.013 0.000 1.312 89 A HN 0.992 nan 8.150 nan 0.000 0.414 90 F N -0.700 119.244 119.950 -0.010 0.000 2.686 90 F HA 0.621 5.147 4.527 -0.000 0.000 0.311 90 F C -1.009 174.912 175.800 0.201 0.000 1.128 90 F CA -1.004 57.115 58.000 0.198 0.000 0.946 90 F CB 1.533 40.564 39.000 0.052 0.000 1.336 90 F HN 0.514 nan 8.300 nan 0.000 0.457 91 N N 1.271 120.164 118.700 0.320 0.000 2.417 91 N HA 0.448 5.188 4.740 -0.001 0.000 0.274 91 N C -1.794 173.852 175.510 0.226 0.000 0.987 91 N CA -0.058 53.050 53.050 0.097 0.000 0.912 91 N CB 1.845 40.285 38.487 -0.079 0.000 1.177 91 N HN 0.741 nan 8.380 nan 0.000 0.490 92 S N 1.698 117.510 115.700 0.186 0.000 2.521 92 S HA 0.884 5.354 4.470 -0.001 0.000 0.295 92 S C -0.510 174.148 174.600 0.098 0.000 1.098 92 S CA -0.445 57.883 58.200 0.213 0.000 0.999 92 S CB 1.355 64.777 63.200 0.371 0.000 1.034 92 S HN 0.786 nan 8.310 nan 0.000 0.483 93 G N 1.333 110.178 108.800 0.074 0.000 2.506 93 G HA2 0.481 4.440 3.960 -0.001 0.000 0.292 93 G HA3 0.481 4.440 3.960 -0.001 0.000 0.292 93 G C 0.161 175.080 174.900 0.033 0.000 1.425 93 G CA -0.046 45.078 45.100 0.040 0.000 0.788 93 G HN 0.976 nan 8.290 nan 0.000 0.490 94 G N -0.957 107.857 108.800 0.022 0.000 3.088 94 G HA2 0.463 4.423 3.960 -0.001 0.000 0.217 94 G HA3 0.463 4.423 3.960 -0.001 0.000 0.217 94 G C 0.630 175.537 174.900 0.012 0.000 1.159 94 G CA 0.761 45.872 45.100 0.018 0.000 0.760 94 G HN 1.107 nan 8.290 nan 0.000 0.550 95 I N -3.065 117.510 120.570 0.008 0.000 2.892 95 I HA 0.684 4.853 4.170 -0.001 0.000 0.306 95 I C -0.073 176.045 176.117 0.002 0.000 1.078 95 I CA -1.174 60.128 61.300 0.004 0.000 1.032 95 I CB 2.052 40.051 38.000 -0.000 0.000 1.229 95 I HN -0.137 nan 8.210 nan 0.000 0.435 96 S N 2.829 118.529 115.700 -0.000 0.000 2.579 96 S HA 0.441 4.911 4.470 -0.001 0.000 0.275 96 S C -0.542 174.053 174.600 -0.010 0.000 1.345 96 S CA -0.358 57.840 58.200 -0.003 0.000 1.031 96 S CB 0.808 64.007 63.200 -0.002 0.000 0.892 96 S HN 0.563 nan 8.310 nan 0.000 0.529 97 L N 3.874 125.088 121.223 -0.015 0.000 2.313 97 L HA 0.575 4.915 4.340 -0.001 0.000 0.283 97 L C -1.310 175.547 176.870 -0.022 0.000 1.013 97 L CA -0.183 54.642 54.840 -0.024 0.000 0.816 97 L CB 1.599 43.635 42.059 -0.039 0.000 1.236 97 L HN 0.581 nan 8.230 nan 0.000 0.419 98 D N 6.406 126.794 120.400 -0.021 0.000 2.233 98 D HA 0.488 5.127 4.640 -0.001 0.000 0.240 98 D C -0.640 175.648 176.300 -0.021 0.000 1.074 98 D CA 0.069 54.058 54.000 -0.017 0.000 0.838 98 D CB 1.987 42.780 40.800 -0.013 0.000 1.124 98 D HN 0.421 nan 8.370 nan 0.000 0.475 99 L N 0.974 122.185 121.223 -0.019 0.000 2.354 99 L HA 0.663 5.003 4.340 -0.001 0.000 0.269 99 L C 0.908 177.770 176.870 -0.013 0.000 1.005 99 L CA -0.937 53.891 54.840 -0.020 0.000 0.819 99 L CB 2.222 44.266 42.059 -0.026 0.000 1.311 99 L HN 0.301 nan 8.230 nan 0.000 0.423 100 G N 0.894 109.687 108.800 -0.012 0.000 2.552 100 G HA2 0.526 4.485 3.960 -0.001 0.000 0.324 100 G HA3 0.526 4.485 3.960 -0.001 0.000 0.324 100 G C -0.640 174.257 174.900 -0.004 0.000 1.217 100 G CA -0.808 44.288 45.100 -0.007 0.000 0.989 100 G HN 0.606 nan 8.290 nan 0.000 0.490 101 I N 0.631 121.200 120.570 -0.002 0.000 2.919 101 I HA -0.150 4.019 4.170 -0.001 0.000 0.303 101 I C 0.591 176.708 176.117 0.001 0.000 1.221 101 I CA 0.602 61.903 61.300 0.001 0.000 1.444 101 I CB 0.301 38.302 38.000 0.002 0.000 1.331 101 I HN 0.712 nan 8.210 nan 0.000 0.572 102 N N 3.229 121.932 118.700 0.004 0.000 2.936 102 N HA -0.191 4.549 4.740 -0.001 0.000 0.236 102 N C -0.520 174.992 175.510 0.003 0.000 0.930 102 N CA 1.088 54.141 53.050 0.005 0.000 0.966 102 N CB -1.287 37.202 38.487 0.003 0.000 1.090 102 N HN 0.633 nan 8.380 nan 0.000 0.592 103 D N 1.916 122.315 120.400 -0.001 0.000 2.389 103 D HA 0.228 4.868 4.640 -0.001 0.000 0.247 103 D C -1.961 174.339 176.300 -0.001 0.000 1.128 103 D CA -0.746 53.249 54.000 -0.007 0.000 0.884 103 D CB 0.612 41.403 40.800 -0.015 0.000 1.194 103 D HN 0.168 nan 8.370 nan 0.000 0.441 104 P HA 0.067 nan 4.420 nan 0.000 0.278 104 P C -0.367 176.917 177.300 -0.026 0.000 1.238 104 P CA -0.506 62.602 63.100 0.013 0.000 0.794 104 P CB 0.730 32.443 31.700 0.020 0.000 0.955 105 V N 5.127 125.023 119.914 -0.029 0.000 2.508 105 V HA 0.149 4.268 4.120 -0.001 0.000 0.281 105 V C -1.555 174.342 176.094 -0.328 0.000 1.041 105 V CA -1.115 61.071 62.300 -0.189 0.000 1.016 105 V CB 0.257 31.948 31.823 -0.220 0.000 0.984 105 V HN 0.616 nan 8.190 nan 0.000 0.478 106 P HA 0.376 nan 4.420 nan 0.000 0.281 106 P C -1.129 175.817 177.300 -0.589 0.000 1.249 106 P CA -0.407 62.511 63.100 -0.305 0.000 0.810 106 P CB 0.756 32.348 31.700 -0.181 0.000 1.008 107 F N 1.216 121.153 119.950 -0.022 0.000 2.691 107 F HA 0.290 4.817 4.527 -0.001 0.000 0.371 107 F C 1.582 177.303 175.800 -0.131 0.000 1.159 107 F CA -0.525 57.464 58.000 -0.019 0.000 1.174 107 F CB 0.257 39.342 39.000 0.141 0.000 1.419 107 F HN 0.301 nan 8.300 nan 0.000 0.514 108 N N -0.350 118.311 118.700 -0.066 0.000 2.571 108 N HA -0.026 4.714 4.740 -0.001 0.000 0.189 108 N C -0.264 175.120 175.510 -0.210 0.000 1.154 108 N CA 0.357 53.335 53.050 -0.120 0.000 0.907 108 N CB 0.199 38.627 38.487 -0.100 0.000 0.977 108 N HN 0.294 nan 8.380 nan 0.000 0.449 109 T N 0.762 115.086 114.554 -0.384 0.000 2.921 109 T HA 0.279 4.629 4.350 -0.001 0.000 0.297 109 T C -0.631 173.723 174.700 -0.576 0.000 1.013 109 T CA -0.619 61.132 62.100 -0.583 0.000 0.990 109 T CB 2.751 70.967 68.868 -1.087 0.000 1.023 109 T HN -0.164 nan 8.240 nan 0.000 0.447 110 V N 3.151 122.880 119.914 -0.308 0.000 2.406 110 V HA 0.453 4.572 4.120 -0.001 0.000 0.272 110 V C 1.408 177.411 176.094 -0.151 0.000 1.043 110 V CA 0.148 62.330 62.300 -0.197 0.000 0.915 110 V CB 1.266 33.053 31.823 -0.060 0.000 0.988 110 V HN 1.158 nan 8.190 nan 0.000 0.466 111 G N 3.228 111.932 108.800 -0.160 0.000 2.441 111 G HA2 0.142 4.102 3.960 -0.001 0.000 0.212 111 G HA3 0.142 4.102 3.960 -0.001 0.000 0.212 111 G C 0.544 175.589 174.900 0.241 0.000 1.164 111 G CA 0.797 45.964 45.100 0.112 0.000 0.811 111 G HN 0.681 nan 8.290 nan 0.000 0.535 112 S N -1.468 114.379 115.700 0.245 0.000 2.552 112 S HA 0.574 5.044 4.470 -0.001 0.000 0.272 112 S C -1.786 172.933 174.600 0.197 0.000 1.150 112 S CA -0.774 57.575 58.200 0.249 0.000 0.849 112 S CB 1.869 65.263 63.200 0.324 0.000 1.113 112 S HN 0.322 nan 8.310 nan 0.000 0.458 113 K N 2.601 123.106 120.400 0.175 0.000 2.525 113 K HA 0.663 4.982 4.320 -0.001 0.000 0.254 113 K C -1.752 174.962 176.600 0.190 0.000 0.934 113 K CA -0.748 55.596 56.287 0.094 0.000 0.802 113 K CB 1.100 33.628 32.500 0.046 0.000 1.295 113 K HN 0.569 nan 8.250 nan 0.000 0.433 114 F N 0.606 120.589 119.950 0.056 0.000 2.613 114 F HA 0.805 5.332 4.527 -0.001 0.000 0.314 114 F C 0.181 176.006 175.800 0.043 0.000 1.075 114 F CA -0.148 57.878 58.000 0.044 0.000 0.945 114 F CB 1.278 40.300 39.000 0.036 0.000 1.310 114 F HN 0.809 nan 8.300 nan 0.000 0.467 115 G N 1.335 110.259 108.800 0.207 0.000 2.796 115 G HA2 0.106 4.066 3.960 -0.001 0.000 0.226 115 G HA3 0.106 4.066 3.960 -0.001 0.000 0.226 115 G C 0.208 175.127 174.900 0.033 0.000 1.381 115 G CA 0.121 45.280 45.100 0.099 0.000 0.867 115 G HN 1.912 nan 8.290 nan 0.000 0.552 116 T N -3.575 110.996 114.554 0.029 0.000 3.058 116 T HA 0.626 4.975 4.350 -0.001 0.000 0.278 116 T C 2.139 176.852 174.700 0.022 0.000 0.974 116 T CA 1.264 63.377 62.100 0.022 0.000 0.893 116 T CB 0.642 69.527 68.868 0.029 0.000 1.138 116 T HN 1.998 nan 8.240 nan 0.000 0.529 117 A N 1.548 124.388 122.820 0.033 0.000 2.015 117 A HA 0.404 4.724 4.320 -0.001 0.000 0.219 117 A C 0.812 178.424 177.584 0.047 0.000 1.163 117 A CA 0.568 52.648 52.037 0.073 0.000 0.646 117 A CB -0.492 18.604 19.000 0.159 0.000 0.806 117 A HN 0.667 nan 8.150 nan 0.000 0.448 118 I N -0.127 120.451 120.570 0.013 0.000 2.466 118 I HA 0.388 4.558 4.170 -0.001 0.000 0.289 118 I C -0.705 175.417 176.117 0.008 0.000 1.026 118 I CA -0.125 61.172 61.300 -0.005 0.000 1.078 118 I CB 2.421 40.403 38.000 -0.030 0.000 1.249 118 I HN -0.028 nan 8.210 nan 0.000 0.429 119 S N 3.881 119.606 115.700 0.042 0.000 2.661 119 S HA 0.509 4.979 4.470 -0.001 0.000 0.285 119 S C -0.991 173.675 174.600 0.111 0.000 1.138 119 S CA -0.834 57.399 58.200 0.055 0.000 0.855 119 S CB 2.100 65.309 63.200 0.016 0.000 1.136 119 S HN 0.619 nan 8.310 nan 0.000 0.484 120 Q N 0.901 120.734 119.800 0.055 0.000 2.314 120 Q HA 0.429 4.768 4.340 -0.001 0.000 0.259 120 Q C 0.157 176.074 176.000 -0.140 0.000 0.951 120 Q CA -0.550 55.199 55.803 -0.089 0.000 0.909 120 Q CB 1.023 29.692 28.738 -0.116 0.000 1.236 120 Q HN 0.630 nan 8.270 nan 0.000 0.444 121 L N 4.192 125.301 121.223 -0.190 0.000 2.068 121 L HA 0.105 4.445 4.340 -0.001 0.000 0.204 121 L C -0.215 176.568 176.870 -0.145 0.000 1.076 121 L CA 2.088 56.847 54.840 -0.136 0.000 0.753 121 L CB 0.023 42.011 42.059 -0.120 0.000 0.910 121 L HN 0.920 nan 8.230 nan 0.000 0.439 122 D N -3.897 116.381 120.400 -0.205 0.000 2.838 122 D HA 0.343 4.982 4.640 -0.001 0.000 0.334 122 D C 0.654 176.819 176.300 -0.226 0.000 1.315 122 D CA -0.004 53.894 54.000 -0.170 0.000 0.917 122 D CB 0.295 41.023 40.800 -0.120 0.000 1.435 122 D HN -0.055 nan 8.370 nan 0.000 0.517 123 A N -0.606 122.121 122.820 -0.155 0.000 2.024 123 A HA -0.113 4.207 4.320 -0.001 0.000 0.220 123 A C 1.149 178.663 177.584 -0.117 0.000 1.164 123 A CA 1.808 53.769 52.037 -0.127 0.000 0.643 123 A CB -0.659 18.288 19.000 -0.087 0.000 0.806 123 A HN 0.509 nan 8.150 nan 0.000 0.451 124 D N -1.271 119.046 120.400 -0.138 0.000 2.366 124 D HA 0.107 4.746 4.640 -0.001 0.000 0.205 124 D C -0.174 176.052 176.300 -0.123 0.000 1.022 124 D CA 0.823 54.782 54.000 -0.068 0.000 0.868 124 D CB 0.421 41.191 40.800 -0.050 0.000 0.953 124 D HN 0.294 nan 8.370 nan 0.000 0.514 125 T N 0.350 114.695 114.554 -0.349 0.000 2.971 125 T HA 0.451 4.800 4.350 -0.001 0.000 0.304 125 T C -0.651 173.711 174.700 -0.563 0.000 1.038 125 T CA -0.606 61.315 62.100 -0.298 0.000 1.007 125 T CB 1.411 70.191 68.868 -0.148 0.000 1.055 125 T HN -0.246 nan 8.240 nan 0.000 0.451 126 F N 1.267 121.190 119.950 -0.045 0.000 2.470 126 F HA 0.731 5.258 4.527 -0.001 0.000 0.329 126 F C 0.204 175.953 175.800 -0.085 0.000 1.072 126 F CA -1.124 56.829 58.000 -0.078 0.000 0.989 126 F CB 1.564 40.496 39.000 -0.114 0.000 1.193 126 F HN 0.302 nan 8.300 nan 0.000 0.481 127 V N 4.618 124.579 119.914 0.079 0.000 2.487 127 V HA 0.587 4.707 4.120 -0.001 0.000 0.298 127 V C -0.812 175.261 176.094 -0.035 0.000 1.028 127 V CA -0.595 61.704 62.300 -0.002 0.000 0.860 127 V CB 1.359 33.169 31.823 -0.021 0.000 0.991 127 V HN 0.644 nan 8.190 nan 0.000 0.427 128 I N 6.403 126.910 120.570 -0.104 0.000 2.339 128 I HA 0.388 4.557 4.170 -0.001 0.000 0.290 128 I C 0.887 176.938 176.117 -0.111 0.000 0.994 128 I CA -0.116 61.072 61.300 -0.186 0.000 1.191 128 I CB 2.161 39.890 38.000 -0.452 0.000 1.343 128 I HN 0.819 nan 8.210 nan 0.000 0.458 129 S N 3.307 118.979 115.700 -0.047 0.000 2.559 129 S HA 0.330 4.800 4.470 -0.001 0.000 0.226 129 S C 0.203 174.814 174.600 0.019 0.000 1.000 129 S CA -0.464 57.728 58.200 -0.013 0.000 0.948 129 S CB 0.032 63.231 63.200 -0.001 0.000 0.870 129 S HN 0.642 nan 8.310 nan 0.000 0.497 130 E N 2.130 122.367 120.200 0.060 0.000 2.272 130 E HA 0.390 4.740 4.350 -0.001 0.000 0.269 130 E C -0.816 175.877 176.600 0.155 0.000 0.877 130 E CA -0.778 55.686 56.400 0.107 0.000 0.755 130 E CB 1.936 31.718 29.700 0.137 0.000 1.192 130 E HN 0.383 nan 8.360 nan 0.000 0.422 131 T N -0.302 114.310 114.554 0.097 0.000 2.898 131 T HA 0.650 4.999 4.350 -0.001 0.000 0.301 131 T C 0.654 175.430 174.700 0.128 0.000 1.049 131 T CA 0.136 62.288 62.100 0.087 0.000 1.095 131 T CB 1.241 70.120 68.868 0.019 0.000 0.976 131 T HN 0.768 nan 8.240 nan 0.000 0.539 132 G N 0.597 109.448 108.800 0.085 0.000 2.350 132 G HA2 0.328 4.287 3.960 -0.001 0.000 0.282 132 G HA3 0.328 4.287 3.960 -0.001 0.000 0.282 132 G C -1.691 173.146 174.900 -0.106 0.000 1.314 132 G CA -1.189 43.906 45.100 -0.009 0.000 0.915 132 G HN 0.659 nan 8.290 nan 0.000 0.499 133 F N 0.322 120.230 119.950 -0.070 0.000 2.421 133 F HA 0.761 5.287 4.527 -0.000 0.000 0.337 133 F C -0.274 175.391 175.800 -0.225 0.000 1.105 133 F CA -0.290 57.694 58.000 -0.027 0.000 1.049 133 F CB 1.774 40.750 39.000 -0.041 0.000 1.139 133 F HN 0.366 nan 8.300 nan 0.000 0.479 134 Y N 1.586 121.965 120.300 0.132 0.000 2.425 134 Y HA 0.389 4.938 4.550 -0.001 0.000 0.344 134 Y C -0.235 175.695 175.900 0.051 0.000 0.969 134 Y CA -1.281 56.853 58.100 0.056 0.000 1.052 134 Y CB 2.034 40.491 38.460 -0.005 0.000 1.215 134 Y HN 0.411 nan 8.280 nan 0.000 0.451 135 K N 3.925 124.407 120.400 0.136 0.000 2.183 135 K HA 0.706 5.026 4.320 -0.001 0.000 0.274 135 K C -1.440 175.198 176.600 0.062 0.000 1.009 135 K CA -0.270 56.067 56.287 0.084 0.000 0.888 135 K CB 0.643 33.169 32.500 0.043 0.000 1.078 135 K HN 0.702 nan 8.250 nan 0.000 0.459 136 I N 3.533 124.125 120.570 0.035 0.000 2.466 136 I HA 0.237 4.406 4.170 -0.001 0.000 0.289 136 I C -0.696 175.416 176.117 -0.009 0.000 1.026 136 I CA -0.814 60.478 61.300 -0.013 0.000 1.078 136 I CB 2.223 40.206 38.000 -0.028 0.000 1.249 136 I HN 0.659 nan 8.210 nan 0.000 0.429 137 T N 2.840 117.380 114.554 -0.023 0.000 2.841 137 T HA 0.738 5.088 4.350 -0.001 0.000 0.285 137 T C -0.671 174.031 174.700 0.004 0.000 0.991 137 T CA -0.767 61.333 62.100 -0.000 0.000 0.966 137 T CB 1.869 70.741 68.868 0.006 0.000 0.962 137 T HN 0.177 nan 8.240 nan 0.000 0.438 138 V N 4.097 124.033 119.914 0.037 0.000 2.540 138 V HA 0.577 4.696 4.120 -0.001 0.000 0.302 138 V C -0.455 175.700 176.094 0.102 0.000 1.035 138 V CA -0.918 61.433 62.300 0.086 0.000 0.873 138 V CB 1.684 33.573 31.823 0.111 0.000 0.992 138 V HN 0.911 nan 8.190 nan 0.000 0.428 139 I N 3.755 124.408 120.570 0.139 0.000 2.418 139 I HA 0.750 4.919 4.170 -0.001 0.000 0.287 139 I C 0.036 176.240 176.117 0.144 0.000 1.008 139 I CA -0.533 60.838 61.300 0.119 0.000 1.104 139 I CB 1.924 39.986 38.000 0.103 0.000 1.264 139 I HN 0.677 nan 8.210 nan 0.000 0.438 140 A N 5.766 128.648 122.820 0.104 0.000 2.319 140 A HA 0.589 4.909 4.320 -0.001 0.000 0.310 140 A C -0.802 176.817 177.584 0.058 0.000 1.152 140 A CA -0.737 51.351 52.037 0.085 0.000 0.783 140 A CB 0.593 19.635 19.000 0.070 0.000 1.184 140 A HN 0.661 nan 8.150 nan 0.000 0.474 141 N N 2.788 121.519 118.700 0.052 0.000 2.437 141 N HA 0.244 4.984 4.740 -0.001 0.000 0.243 141 N C 0.274 175.800 175.510 0.026 0.000 1.041 141 N CA 0.129 53.202 53.050 0.039 0.000 0.940 141 N CB 1.479 39.991 38.487 0.041 0.000 1.133 141 N HN 0.791 nan 8.380 nan 0.000 0.506 142 T N -0.923 113.644 114.554 0.022 0.000 2.868 142 T HA 0.573 4.923 4.350 -0.001 0.000 0.292 142 T C 0.634 175.341 174.700 0.012 0.000 1.028 142 T CA -0.902 61.206 62.100 0.015 0.000 1.059 142 T CB 1.278 70.155 68.868 0.014 0.000 0.991 142 T HN 0.371 nan 8.240 nan 0.000 0.531 143 A N 1.672 124.497 122.820 0.008 0.000 2.313 143 A HA 0.514 4.834 4.320 -0.001 0.000 0.261 143 A C 1.651 179.239 177.584 0.006 0.000 1.090 143 A CA -0.179 51.862 52.037 0.006 0.000 0.807 143 A CB -0.052 18.950 19.000 0.003 0.000 1.055 143 A HN 1.089 nan 8.150 nan 0.000 0.492 144 T N -1.365 113.193 114.554 0.006 0.000 3.085 144 T HA 0.353 4.702 4.350 -0.001 0.000 0.263 144 T C 0.603 175.306 174.700 0.004 0.000 1.127 144 T CA 0.820 62.923 62.100 0.006 0.000 1.103 144 T CB -0.230 68.641 68.868 0.005 0.000 0.921 144 T HN 1.221 nan 8.240 nan 0.000 0.510 145 A N 0.823 123.645 122.820 0.003 0.000 2.291 145 A HA 0.750 5.069 4.320 -0.001 0.000 0.311 145 A C -0.132 177.454 177.584 0.002 0.000 1.224 145 A CA -0.656 51.382 52.037 0.003 0.000 0.821 145 A CB 1.252 20.253 19.000 0.002 0.000 1.172 145 A HN 0.273 nan 8.150 nan 0.000 0.494 146 S N 1.753 117.455 115.700 0.002 0.000 2.537 146 S HA 0.531 5.001 4.470 -0.001 0.000 0.271 146 S C -0.645 173.956 174.600 0.002 0.000 1.148 146 S CA -0.437 57.764 58.200 0.002 0.000 0.868 146 S CB 1.263 64.465 63.200 0.003 0.000 1.115 146 S HN 0.913 nan 8.310 nan 0.000 0.461 147 V N 4.139 124.054 119.914 0.002 0.000 2.872 147 V HA 0.181 4.301 4.120 -0.001 0.000 0.307 147 V C 0.452 176.549 176.094 0.004 0.000 1.072 147 V CA 0.138 62.440 62.300 0.002 0.000 1.148 147 V CB 0.683 32.507 31.823 0.001 0.000 0.954 147 V HN 0.763 nan 8.190 nan 0.000 0.490 148 L N 5.016 126.242 121.223 0.005 0.000 2.648 148 L HA 0.333 4.673 4.340 -0.001 0.000 0.238 148 L C 1.111 177.985 176.870 0.007 0.000 1.316 148 L CA -0.028 54.816 54.840 0.006 0.000 1.241 148 L CB -0.670 41.392 42.059 0.006 0.000 1.499 148 L HN 0.856 nan 8.230 nan 0.000 0.411 149 G N -0.419 108.386 108.800 0.007 0.000 2.630 149 G HA2 0.731 4.691 3.960 -0.001 0.000 0.223 149 G HA3 0.731 4.691 3.960 -0.001 0.000 0.223 149 G C -0.064 174.844 174.900 0.012 0.000 1.434 149 G CA 0.215 45.321 45.100 0.009 0.000 1.057 149 G HN 0.444 nan 8.290 nan 0.000 0.570 150 G N -2.213 106.596 108.800 0.014 0.000 2.619 150 G HA2 0.552 4.512 3.960 -0.001 0.000 0.305 150 G HA3 0.552 4.512 3.960 -0.001 0.000 0.305 150 G C -1.795 173.120 174.900 0.024 0.000 1.330 150 G CA -0.775 44.337 45.100 0.020 0.000 0.789 150 G HN 0.618 nan 8.290 nan 0.000 0.487 151 L N 0.088 121.330 121.223 0.032 0.000 2.393 151 L HA 0.795 5.135 4.340 -0.001 0.000 0.260 151 L C -0.038 176.857 176.870 0.042 0.000 1.002 151 L CA -0.932 53.932 54.840 0.042 0.000 0.818 151 L CB 2.857 44.949 42.059 0.056 0.000 1.369 151 L HN 0.899 nan 8.230 nan 0.000 0.412 152 T N -1.493 113.089 114.554 0.047 0.000 2.896 152 T HA 0.691 5.041 4.350 -0.001 0.000 0.297 152 T C -0.646 174.089 174.700 0.057 0.000 1.108 152 T CA -0.685 61.442 62.100 0.045 0.000 1.004 152 T CB 1.849 70.738 68.868 0.035 0.000 1.159 152 T HN 0.316 nan 8.240 nan 0.000 0.499 153 I N 1.791 122.391 120.570 0.051 0.000 2.331 153 I HA 0.328 4.498 4.170 -0.001 0.000 0.292 153 I C 0.231 176.372 176.117 0.040 0.000 0.998 153 I CA -0.619 60.712 61.300 0.053 0.000 1.267 153 I CB 1.400 39.424 38.000 0.039 0.000 1.386 153 I HN 0.524 nan 8.210 nan 0.000 0.476 154 Q N 5.123 124.950 119.800 0.044 0.000 2.312 154 Q HA 0.582 4.921 4.340 -0.001 0.000 0.263 154 Q C -1.236 174.776 176.000 0.020 0.000 0.995 154 Q CA -0.794 55.026 55.803 0.029 0.000 0.853 154 Q CB 3.265 32.021 28.738 0.031 0.000 1.300 154 Q HN 0.404 nan 8.270 nan 0.000 0.448 155 V N 3.770 123.686 119.914 0.003 0.000 2.409 155 V HA 0.176 4.296 4.120 -0.001 0.000 0.291 155 V C -0.138 175.947 176.094 -0.015 0.000 1.020 155 V CA -0.764 61.527 62.300 -0.015 0.000 0.848 155 V CB 1.366 33.170 31.823 -0.033 0.000 0.990 155 V HN 0.865 nan 8.190 nan 0.000 0.430 156 N N 4.203 122.893 118.700 -0.017 0.000 2.727 156 N HA -0.222 4.518 4.740 -0.001 0.000 0.249 156 N C 1.181 176.687 175.510 -0.008 0.000 1.048 156 N CA 1.448 54.488 53.050 -0.016 0.000 0.714 156 N CB -1.090 37.383 38.487 -0.023 0.000 0.959 156 N HN 1.516 nan 8.380 nan 0.000 0.544 157 G N -2.895 105.905 108.800 -0.001 0.000 2.184 157 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.264 157 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.264 157 G C -0.048 174.855 174.900 0.005 0.000 0.975 157 G CA 0.402 45.504 45.100 0.003 0.000 0.642 157 G HN 0.535 nan 8.290 nan 0.000 0.536 158 V N 1.563 121.479 119.914 0.003 0.000 2.409 158 V HA 0.483 4.603 4.120 -0.001 0.000 0.291 158 V C -1.921 174.178 176.094 0.009 0.000 1.020 158 V CA -1.902 60.400 62.300 0.004 0.000 0.848 158 V CB 1.957 33.780 31.823 -0.000 0.000 0.990 158 V HN 0.058 nan 8.190 nan 0.000 0.430 159 P HA 0.043 nan 4.420 nan 0.000 0.265 159 P C -0.263 177.046 177.300 0.016 0.000 1.193 159 P CA 0.108 63.218 63.100 0.017 0.000 0.765 159 P CB 0.405 32.115 31.700 0.018 0.000 0.823 160 V N 7.012 126.937 119.914 0.019 0.000 2.521 160 V HA 0.079 4.199 4.120 -0.001 0.000 0.286 160 V C -1.797 174.311 176.094 0.023 0.000 1.034 160 V CA -1.267 61.045 62.300 0.020 0.000 1.045 160 V CB 0.037 31.874 31.823 0.023 0.000 0.974 160 V HN 0.559 nan 8.190 nan 0.000 0.480 161 P HA 0.156 nan 4.420 nan 0.000 0.264 161 P C 0.986 178.301 177.300 0.025 0.000 1.183 161 P CA 1.518 64.632 63.100 0.023 0.000 0.763 161 P CB 0.480 32.195 31.700 0.024 0.000 0.807 162 G N 2.315 111.129 108.800 0.023 0.000 2.199 162 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.254 162 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.254 162 G C 0.874 175.789 174.900 0.025 0.000 0.982 162 G CA 0.578 45.692 45.100 0.023 0.000 0.632 162 G HN 0.645 nan 8.290 nan 0.000 0.529 163 T N -0.780 113.790 114.554 0.027 0.000 3.107 163 T HA 0.490 4.840 4.350 -0.001 0.000 0.249 163 T C 1.365 176.084 174.700 0.031 0.000 1.096 163 T CA 1.007 63.125 62.100 0.030 0.000 1.012 163 T CB 0.570 69.458 68.868 0.033 0.000 0.977 163 T HN 1.416 nan 8.240 nan 0.000 0.527 164 G N 1.714 110.530 108.800 0.027 0.000 2.361 164 G HA2 0.450 4.410 3.960 -0.001 0.000 0.260 164 G HA3 0.450 4.410 3.960 -0.001 0.000 0.260 164 G C -0.321 174.594 174.900 0.025 0.000 1.261 164 G CA -0.366 44.749 45.100 0.026 0.000 0.897 164 G HN 0.628 nan 8.290 nan 0.000 0.499 165 S N 0.847 116.563 115.700 0.027 0.000 2.575 165 S HA 0.723 5.192 4.470 -0.001 0.000 0.278 165 S C -0.500 174.115 174.600 0.024 0.000 1.139 165 S CA -0.824 57.391 58.200 0.025 0.000 0.954 165 S CB 2.137 65.354 63.200 0.029 0.000 1.054 165 S HN 0.477 nan 8.310 nan 0.000 0.483 166 S N 2.197 117.909 115.700 0.020 0.000 2.501 166 S HA 0.574 5.043 4.470 -0.001 0.000 0.301 166 S C -0.537 174.073 174.600 0.016 0.000 1.096 166 S CA -0.711 57.500 58.200 0.017 0.000 1.063 166 S CB 1.112 64.321 63.200 0.014 0.000 1.042 166 S HN 0.777 nan 8.310 nan 0.000 0.494 167 L N 4.586 125.818 121.223 0.015 0.000 2.360 167 L HA 0.421 4.761 4.340 -0.001 0.000 0.276 167 L C 0.433 177.310 176.870 0.012 0.000 1.121 167 L CA 0.497 55.346 54.840 0.014 0.000 0.845 167 L CB 0.053 42.120 42.059 0.013 0.000 1.143 167 L HN 0.808 nan 8.230 nan 0.000 0.452 168 I N 0.105 120.682 120.570 0.011 0.000 4.526 168 I HA 0.352 4.522 4.170 -0.001 0.000 0.330 168 I C 0.255 176.377 176.117 0.009 0.000 1.323 168 I CA -0.095 61.210 61.300 0.009 0.000 1.218 168 I CB 0.566 38.572 38.000 0.009 0.000 1.233 168 I HN 0.547 nan 8.210 nan 0.000 0.430 169 S N 2.337 118.043 115.700 0.010 0.000 2.596 169 S HA 0.587 5.056 4.470 -0.001 0.000 0.318 169 S C -0.412 174.193 174.600 0.009 0.000 1.097 169 S CA -0.590 57.615 58.200 0.009 0.000 1.080 169 S CB 0.904 64.109 63.200 0.009 0.000 0.991 169 S HN 0.300 nan 8.310 nan 0.000 0.471 170 L N 4.585 125.812 121.223 0.008 0.000 2.513 170 L HA 0.330 4.670 4.340 -0.001 0.000 0.272 170 L C 1.639 178.514 176.870 0.009 0.000 1.187 170 L CA 0.863 55.707 54.840 0.008 0.000 0.895 170 L CB 0.209 42.272 42.059 0.006 0.000 1.147 170 L HN 1.106 nan 8.230 nan 0.000 0.483 171 G N 2.095 110.901 108.800 0.010 0.000 2.199 171 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.254 171 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.254 171 G C 0.376 175.284 174.900 0.013 0.000 0.982 171 G CA -0.014 45.093 45.100 0.011 0.000 0.632 171 G HN 0.941 nan 8.290 nan 0.000 0.529 172 A N 1.240 124.068 122.820 0.013 0.000 2.332 172 A HA 0.726 5.046 4.320 -0.001 0.000 0.258 172 A C -1.419 176.177 177.584 0.020 0.000 1.087 172 A CA -0.602 51.444 52.037 0.015 0.000 0.802 172 A CB 0.503 19.511 19.000 0.014 0.000 1.042 172 A HN 0.273 nan 8.150 nan 0.000 0.489 173 P HA 0.328 nan 4.420 nan 0.000 0.278 173 P C -0.875 176.443 177.300 0.030 0.000 1.238 173 P CA 0.038 63.156 63.100 0.029 0.000 0.794 173 P CB 0.689 32.408 31.700 0.031 0.000 0.955 174 I N 2.490 123.083 120.570 0.037 0.000 2.315 174 I HA 0.219 4.389 4.170 -0.001 0.000 0.291 174 I C -0.030 176.116 176.117 0.048 0.000 1.006 174 I CA -0.712 60.611 61.300 0.039 0.000 1.265 174 I CB 1.224 39.249 38.000 0.042 0.000 1.387 174 I HN -0.000 nan 8.210 nan 0.000 0.475 175 V N 8.048 127.986 119.914 0.041 0.000 2.487 175 V HA 0.527 4.646 4.120 -0.001 0.000 0.298 175 V C -0.132 175.985 176.094 0.038 0.000 1.028 175 V CA -0.460 61.865 62.300 0.042 0.000 0.860 175 V CB 1.868 33.711 31.823 0.032 0.000 0.991 175 V HN 0.486 nan 8.190 nan 0.000 0.427 176 I N 5.079 125.675 120.570 0.043 0.000 2.582 176 I HA 0.585 4.754 4.170 -0.001 0.000 0.292 176 I C -0.512 175.625 176.117 0.032 0.000 1.066 176 I CA -0.531 60.792 61.300 0.038 0.000 1.053 176 I CB 2.275 40.302 38.000 0.046 0.000 1.241 176 I HN 0.775 nan 8.210 nan 0.000 0.421 177 Q N 5.321 125.138 119.800 0.027 0.000 2.423 177 Q HA 0.953 5.293 4.340 -0.001 0.000 0.278 177 Q C -1.702 174.315 176.000 0.028 0.000 1.097 177 Q CA -1.002 54.815 55.803 0.024 0.000 0.809 177 Q CB 3.298 32.048 28.738 0.020 0.000 1.391 177 Q HN 0.740 nan 8.270 nan 0.000 0.428 178 A N 1.957 124.795 122.820 0.032 0.000 2.612 178 A HA 0.691 5.010 4.320 -0.001 0.000 0.293 178 A C -1.555 176.064 177.584 0.058 0.000 1.075 178 A CA -0.817 51.246 52.037 0.042 0.000 0.680 178 A CB 1.418 20.443 19.000 0.042 0.000 1.279 178 A HN 0.720 nan 8.150 nan 0.000 0.411 179 I N 0.829 121.445 120.570 0.076 0.000 2.441 179 I HA 0.650 4.819 4.170 -0.001 0.000 0.295 179 I C 0.152 176.355 176.117 0.143 0.000 0.994 179 I CA -0.410 60.963 61.300 0.122 0.000 1.144 179 I CB 2.268 40.344 38.000 0.126 0.000 1.314 179 I HN 0.641 nan 8.210 nan 0.000 0.445 180 T N 4.763 119.419 114.554 0.169 0.000 2.909 180 T HA 0.251 4.600 4.350 -0.001 0.000 0.299 180 T C -1.161 173.595 174.700 0.092 0.000 1.073 180 T CA -0.508 61.663 62.100 0.118 0.000 0.999 180 T CB 1.714 70.617 68.868 0.058 0.000 1.098 180 T HN 0.633 nan 8.240 nan 0.000 0.477 181 Q N 4.209 123.975 119.800 -0.056 0.000 2.303 181 Q HA 0.429 4.768 4.340 -0.001 0.000 0.257 181 Q C -0.745 175.142 176.000 -0.188 0.000 0.941 181 Q CA -0.773 54.819 55.803 -0.352 0.000 0.931 181 Q CB 0.542 28.914 28.738 -0.609 0.000 1.215 181 Q HN 0.519 nan 8.270 nan 0.000 0.437 182 I N 4.735 125.230 120.570 -0.124 0.000 2.304 182 I HA 0.084 4.254 4.170 -0.001 0.000 0.291 182 I C 1.157 177.218 176.117 -0.094 0.000 1.018 182 I CA 0.153 61.398 61.300 -0.092 0.000 1.260 182 I CB 0.885 38.822 38.000 -0.105 0.000 1.390 182 I HN 0.788 nan 8.210 nan 0.000 0.475 183 T N 0.227 114.728 114.554 -0.088 0.000 3.010 183 T HA 0.120 4.470 4.350 -0.001 0.000 0.257 183 T C 0.647 175.319 174.700 -0.046 0.000 1.020 183 T CA -0.077 61.980 62.100 -0.072 0.000 0.938 183 T CB 0.130 68.955 68.868 -0.071 0.000 1.049 183 T HN 0.575 nan 8.240 nan 0.000 0.522 184 T N 0.923 115.448 114.554 -0.048 0.000 2.893 184 T HA 0.680 5.030 4.350 -0.001 0.000 0.293 184 T C -0.678 173.997 174.700 -0.043 0.000 1.027 184 T CA -0.600 61.478 62.100 -0.037 0.000 0.988 184 T CB 2.071 70.919 68.868 -0.033 0.000 1.043 184 T HN 0.324 nan 8.240 nan 0.000 0.461 185 T N 0.247 114.782 114.554 -0.032 0.000 2.893 185 T HA 0.755 5.105 4.350 -0.001 0.000 0.293 185 T C -2.742 171.942 174.700 -0.027 0.000 1.027 185 T CA -1.367 60.712 62.100 -0.035 0.000 0.988 185 T CB 1.011 69.865 68.868 -0.024 0.000 1.043 185 T HN 0.734 nan 8.240 nan 0.000 0.461 186 P HA 0.476 nan 4.420 nan 0.000 0.275 186 P C -0.758 176.512 177.300 -0.051 0.000 1.227 186 P CA -0.405 62.671 63.100 -0.040 0.000 0.781 186 P CB 0.883 32.563 31.700 -0.033 0.000 0.906 187 S N 1.146 116.801 115.700 -0.074 0.000 2.501 187 S HA 0.538 5.007 4.470 -0.001 0.000 0.301 187 S C -0.087 174.472 174.600 -0.069 0.000 1.096 187 S CA -0.685 57.468 58.200 -0.078 0.000 1.063 187 S CB 0.800 63.933 63.200 -0.111 0.000 1.042 187 S HN 0.308 nan 8.310 nan 0.000 0.494 188 L N 2.600 123.796 121.223 -0.045 0.000 2.317 188 L HA 0.680 5.019 4.340 -0.001 0.000 0.281 188 L C -0.934 175.936 176.870 0.000 0.000 1.024 188 L CA -0.866 53.962 54.840 -0.019 0.000 0.810 188 L CB 1.567 43.616 42.059 -0.016 0.000 1.240 188 L HN 0.289 nan 8.230 nan 0.000 0.427 189 V N 2.457 122.402 119.914 0.052 0.000 2.540 189 V HA 0.486 4.606 4.120 -0.001 0.000 0.302 189 V C -0.375 175.828 176.094 0.183 0.000 1.035 189 V CA -0.601 61.751 62.300 0.087 0.000 0.873 189 V CB 1.946 33.804 31.823 0.059 0.000 0.992 189 V HN 0.775 nan 8.190 nan 0.000 0.428 190 E N 2.525 122.812 120.200 0.145 0.000 2.393 190 E HA 0.651 5.000 4.350 -0.001 0.000 0.273 190 E C -1.729 174.979 176.600 0.180 0.000 0.918 190 E CA -0.864 55.648 56.400 0.187 0.000 0.773 190 E CB 3.040 32.804 29.700 0.108 0.000 1.275 190 E HN 0.380 nan 8.360 nan 0.000 0.451 191 V N 3.010 123.073 119.914 0.248 0.000 2.357 191 V HA 0.349 4.469 4.120 -0.001 0.000 0.284 191 V C -0.495 175.679 176.094 0.134 0.000 1.018 191 V CA -0.647 61.777 62.300 0.206 0.000 0.841 191 V CB 0.897 32.916 31.823 0.327 0.000 0.991 191 V HN 0.486 nan 8.190 nan 0.000 0.437 192 I N 5.039 125.661 120.570 0.087 0.000 2.474 192 I HA 0.412 4.581 4.170 -0.001 0.000 0.294 192 I C 0.118 176.258 176.117 0.040 0.000 1.005 192 I CA -0.778 60.555 61.300 0.054 0.000 1.113 192 I CB 2.037 40.062 38.000 0.043 0.000 1.289 192 I HN 0.231 nan 8.210 nan 0.000 0.436 193 V N 5.536 125.465 119.914 0.025 0.000 2.637 193 V HA 0.295 4.415 4.120 -0.001 0.000 0.296 193 V C 0.804 176.908 176.094 0.016 0.000 1.046 193 V CA -0.065 62.245 62.300 0.017 0.000 1.066 193 V CB 1.059 32.886 31.823 0.006 0.000 0.968 193 V HN 0.985 nan 8.190 nan 0.000 0.483 194 T N 1.531 116.095 114.554 0.016 0.000 2.940 194 T HA 0.847 5.196 4.350 -0.001 0.000 0.288 194 T C 0.374 175.080 174.700 0.011 0.000 1.045 194 T CA 0.092 62.200 62.100 0.014 0.000 1.018 194 T CB 1.670 70.547 68.868 0.016 0.000 1.151 194 T HN 1.756 nan 8.240 nan 0.000 0.529 195 G N 0.230 109.036 108.800 0.009 0.000 2.601 195 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.252 195 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.252 195 G C 0.359 175.262 174.900 0.005 0.000 1.294 195 G CA 0.032 45.136 45.100 0.007 0.000 0.912 195 G HN 1.040 nan 8.290 nan 0.000 0.574 196 L N 2.171 123.397 121.223 0.004 0.000 2.612 196 L HA 0.507 4.846 4.340 -0.001 0.000 0.230 196 L C 1.508 178.379 176.870 0.001 0.000 1.140 196 L CA 0.904 55.745 54.840 0.002 0.000 0.896 196 L CB -0.883 41.177 42.059 0.002 0.000 1.065 196 L HN 1.687 nan 8.230 nan 0.000 0.447 197 G N -0.089 108.712 108.800 0.002 0.000 2.361 197 G HA2 0.258 4.217 3.960 -0.001 0.000 0.331 197 G HA3 0.258 4.217 3.960 -0.001 0.000 0.331 197 G C -2.225 172.676 174.900 0.001 0.000 1.324 197 G CA -0.765 44.335 45.100 -0.000 0.000 0.984 197 G HN -0.141 nan 8.290 nan 0.000 0.586 198 L N -0.246 120.976 121.223 -0.002 0.000 2.591 198 L HA 0.832 5.172 4.340 -0.001 0.000 0.257 198 L C -0.355 176.512 176.870 -0.006 0.000 0.935 198 L CA -0.146 54.693 54.840 -0.001 0.000 0.873 198 L CB 2.157 44.216 42.059 0.001 0.000 1.397 198 L HN 1.296 nan 8.230 nan 0.000 0.414 199 S N 4.199 119.896 115.700 -0.004 0.000 2.482 199 S HA 0.856 5.326 4.470 -0.001 0.000 0.303 199 S C -1.025 173.572 174.600 -0.005 0.000 1.091 199 S CA -0.569 57.627 58.200 -0.007 0.000 1.057 199 S CB 0.694 63.892 63.200 -0.004 0.000 1.031 199 S HN 0.592 nan 8.310 nan 0.000 0.485 200 L N 3.350 124.567 121.223 -0.010 0.000 2.330 200 L HA 0.740 5.080 4.340 -0.001 0.000 0.271 200 L C 0.590 177.459 176.870 -0.001 0.000 1.013 200 L CA -1.133 53.703 54.840 -0.006 0.000 0.816 200 L CB 1.641 43.689 42.059 -0.018 0.000 1.287 200 L HN 0.771 nan 8.230 nan 0.000 0.435 201 A N 1.705 124.530 122.820 0.007 0.000 2.366 201 A HA 0.514 4.834 4.320 -0.001 0.000 0.249 201 A C -0.200 177.392 177.584 0.013 0.000 1.084 201 A CA -0.452 51.592 52.037 0.010 0.000 0.794 201 A CB 0.202 19.211 19.000 0.015 0.000 1.034 201 A HN 0.464 nan 8.150 nan 0.000 0.491 202 L N 1.059 122.290 121.223 0.013 0.000 2.479 202 L HA 0.459 4.799 4.340 -0.001 0.000 0.270 202 L C 1.556 178.442 176.870 0.026 0.000 1.236 202 L CA 2.027 56.878 54.840 0.018 0.000 0.823 202 L CB -0.809 41.258 42.059 0.015 0.000 1.098 202 L HN 1.507 nan 8.230 nan 0.000 0.500 203 G N 0.837 109.658 108.800 0.035 0.000 2.554 203 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.253 203 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.253 203 G C -0.073 174.868 174.900 0.069 0.000 1.172 203 G CA -0.137 44.989 45.100 0.044 0.000 0.950 203 G HN 0.667 nan 8.290 nan 0.000 0.557 204 T N 1.830 116.424 114.554 0.067 0.000 2.782 204 T HA 0.530 4.880 4.350 -0.001 0.000 0.298 204 T C 1.407 176.161 174.700 0.091 0.000 0.944 204 T CA 0.680 62.844 62.100 0.107 0.000 1.001 204 T CB 1.189 70.100 68.868 0.071 0.000 0.932 204 T HN 0.578 nan 8.240 nan 0.000 0.524 205 S N 2.267 118.017 115.700 0.083 0.000 2.406 205 S HA 0.314 4.784 4.470 -0.001 0.000 0.228 205 S C 0.994 175.624 174.600 0.051 0.000 1.020 205 S CA 0.308 58.532 58.200 0.040 0.000 0.965 205 S CB 0.135 63.330 63.200 -0.008 0.000 0.798 205 S HN 0.917 nan 8.310 nan 0.000 0.488 206 A N 0.626 123.509 122.820 0.104 0.000 2.605 206 A HA 0.653 4.972 4.320 -0.001 0.000 0.294 206 A C -0.775 177.054 177.584 0.409 0.000 1.062 206 A CA -0.612 51.536 52.037 0.185 0.000 0.682 206 A CB 1.079 20.097 19.000 0.030 0.000 1.278 206 A HN 0.321 nan 8.150 nan 0.000 0.410 207 S N 0.387 116.372 115.700 0.475 0.000 2.595 207 S HA 0.874 5.343 4.470 -0.001 0.000 0.281 207 S C -0.834 173.963 174.600 0.329 0.000 1.117 207 S CA -0.561 57.942 58.200 0.504 0.000 0.873 207 S CB 1.629 65.091 63.200 0.437 0.000 1.108 207 S HN 1.801 nan 8.310 nan 0.000 0.477 208 I N 1.277 121.882 120.570 0.058 0.000 2.656 208 I HA 0.602 4.771 4.170 -0.001 0.000 0.292 208 I C -1.956 174.094 176.117 -0.111 0.000 1.144 208 I CA -1.304 59.875 61.300 -0.202 0.000 1.038 208 I CB 1.552 39.093 38.000 -0.764 0.000 1.244 208 I HN 0.810 nan 8.210 nan 0.000 0.420 209 I N 7.904 128.425 120.570 -0.083 0.000 2.436 209 I HA 0.457 4.627 4.170 -0.001 0.000 0.289 209 I C -0.840 175.201 176.117 -0.128 0.000 1.010 209 I CA -0.582 60.685 61.300 -0.054 0.000 1.098 209 I CB 1.955 39.963 38.000 0.013 0.000 1.266 209 I HN 0.388 nan 8.210 nan 0.000 0.434 210 I N 6.025 126.494 120.570 -0.168 0.000 2.406 210 I HA 0.395 4.565 4.170 -0.001 0.000 0.290 210 I C -0.539 175.554 176.117 -0.040 0.000 0.999 210 I CA -0.435 60.796 61.300 -0.115 0.000 1.124 210 I CB 1.746 39.621 38.000 -0.209 0.000 1.289 210 I HN 0.541 nan 8.210 nan 0.000 0.441 211 E N 5.046 125.269 120.200 0.037 0.000 2.256 211 E HA 0.301 4.650 4.350 -0.001 0.000 0.268 211 E C -1.055 175.524 176.600 -0.036 0.000 0.877 211 E CA -1.037 55.364 56.400 0.001 0.000 0.757 211 E CB 2.723 32.435 29.700 0.019 0.000 1.183 211 E HN 0.341 nan 8.360 nan 0.000 0.418 212 K N 2.596 122.890 120.400 -0.176 0.000 2.310 212 K HA 0.115 4.434 4.320 -0.001 0.000 0.290 212 K C 0.648 177.085 176.600 -0.271 0.000 1.077 212 K CA -0.078 55.870 56.287 -0.564 0.000 0.922 212 K CB 0.562 32.772 32.500 -0.484 0.000 1.057 212 K HN 0.453 nan 8.250 nan 0.000 0.479 213 V N 0.946 120.715 119.914 -0.242 0.000 3.565 213 V HA 0.461 4.581 4.120 -0.001 0.000 0.260 213 V C 0.265 176.319 176.094 -0.067 0.000 1.231 213 V CA 0.413 62.658 62.300 -0.092 0.000 1.100 213 V CB 0.021 31.816 31.823 -0.046 0.000 0.807 213 V HN 0.642 nan 8.190 nan 0.000 0.454 214 A N -0.109 122.679 122.820 -0.052 0.000 2.608 214 A HA 0.758 5.078 4.320 -0.001 0.000 0.292 214 A C -1.382 176.262 177.584 0.101 0.000 1.066 214 A CA -0.556 51.494 52.037 0.022 0.000 0.676 214 A CB 1.229 20.216 19.000 -0.021 0.000 1.277 214 A HN 0.128 nan 8.150 nan 0.000 0.413 215 L N 0.000 121.283 121.223 0.099 0.000 2.949 215 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 215 L CA 0.000 54.905 54.840 0.109 0.000 0.813 215 L CB 0.000 42.095 42.059 0.060 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502