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 3h8v_1_B DATA FIRST_RESID 70 DATA SEQUENCE KIRTFAVAIV GVGGVGSVTA EMLTRCGIGK LLLFDYDXXX XXXXXXXXXX DATA SEQUENCE XXXXXLSKVQ AAEHTLRNIN PDVLFEVHNY NITTVENFQH FMDRISNGGL DATA SEQUENCE EEGKPVDLVL SCVDNFEARM TINTACNELG QTWMESGVSE NAVSGHIQLI DATA SEQUENCE IPGESACFAC APPLVVAAXX XXXXXXXXXV CAASLPTTMG VVAGILVQNV DATA SEQUENCE LKFLLNFGTV SFYLGYNAMQ DFFPTMSMKP NPQCDDRNCR KQQEEYKKKV DATA SEQUENCE A 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 70 K HA 0.000 nan 4.320 nan 0.000 0.191 70 K C 0.000 176.636 176.600 0.060 0.000 0.988 70 K CA 0.000 56.291 56.287 0.006 0.000 0.838 70 K CB 0.000 32.549 32.500 0.081 0.000 1.064 71 I N 2.187 122.870 120.570 0.187 0.000 2.399 71 I HA -0.242 3.929 4.170 0.001 0.000 0.254 71 I C 2.200 178.421 176.117 0.174 0.000 1.146 71 I CA 1.987 63.474 61.300 0.312 0.000 1.412 71 I CB -0.185 37.933 38.000 0.197 0.000 1.076 71 I HN 0.407 nan 8.210 nan 0.000 0.432 72 R N 0.312 120.827 120.500 0.025 0.000 2.285 72 R HA -0.120 4.220 4.340 0.001 0.000 0.213 72 R C 1.843 178.074 176.300 -0.116 0.000 1.068 72 R CA 1.538 57.619 56.100 -0.032 0.000 1.004 72 R CB -2.165 28.110 30.300 -0.043 0.000 0.873 72 R HN 0.717 nan 8.270 nan 0.000 0.467 73 T N -3.377 111.008 114.554 -0.282 0.000 3.107 73 T HA 0.356 4.707 4.350 0.001 0.000 0.249 73 T C 0.147 174.531 174.700 -0.527 0.000 1.096 73 T CA -0.342 61.482 62.100 -0.460 0.000 1.012 73 T CB -0.491 68.006 68.868 -0.618 0.000 0.977 73 T HN 0.312 nan 8.240 nan 0.000 0.527 74 F N 1.270 121.218 119.950 -0.003 0.000 2.507 74 F HA 0.742 5.270 4.527 0.001 0.000 0.327 74 F C 0.375 176.175 175.800 -0.000 0.000 1.068 74 F CA -1.472 56.534 58.000 0.010 0.000 0.965 74 F CB 1.647 40.666 39.000 0.031 0.000 1.192 74 F HN 0.081 nan 8.300 nan 0.000 0.476 75 A N 1.552 124.504 122.820 0.221 0.000 2.350 75 A HA 0.856 5.176 4.320 0.001 0.000 0.324 75 A C -1.460 176.202 177.584 0.130 0.000 1.118 75 A CA -0.684 51.424 52.037 0.119 0.000 0.783 75 A CB 1.402 20.449 19.000 0.079 0.000 1.236 75 A HN 0.541 nan 8.150 nan 0.000 0.457 76 V N 1.239 121.209 119.914 0.094 0.000 2.638 76 V HA 0.673 4.794 4.120 0.001 0.000 0.306 76 V C 0.283 176.445 176.094 0.113 0.000 1.052 76 V CA -0.413 61.945 62.300 0.096 0.000 0.885 76 V CB 1.719 33.588 31.823 0.077 0.000 0.999 76 V HN 1.283 nan 8.190 nan 0.000 0.424 77 A N 6.209 129.116 122.820 0.145 0.000 2.290 77 A HA 0.859 5.179 4.320 0.001 0.000 0.310 77 A C -0.569 177.151 177.584 0.227 0.000 1.202 77 A CA -0.362 51.818 52.037 0.237 0.000 0.837 77 A CB 0.295 19.462 19.000 0.279 0.000 1.139 77 A HN 0.757 nan 8.150 nan 0.000 0.509 78 I N 3.042 123.771 120.570 0.266 0.000 2.406 78 I HA 0.326 4.496 4.170 0.001 0.000 0.290 78 I C -0.809 175.479 176.117 0.284 0.000 0.999 78 I CA -0.839 60.588 61.300 0.212 0.000 1.124 78 I CB 1.955 40.040 38.000 0.141 0.000 1.289 78 I HN 0.267 nan 8.210 nan 0.000 0.441 79 V N 4.976 125.017 119.914 0.211 0.000 2.347 79 V HA 0.783 4.903 4.120 0.001 0.000 0.280 79 V C 0.421 176.556 176.094 0.068 0.000 1.021 79 V CA -0.453 61.948 62.300 0.169 0.000 0.847 79 V CB 0.816 32.673 31.823 0.057 0.000 0.990 79 V HN 1.077 nan 8.190 nan 0.000 0.444 80 G N 3.220 112.043 108.800 0.039 0.000 3.434 80 G HA2 -0.017 3.943 3.960 0.001 0.000 0.686 80 G HA3 -0.017 3.943 3.960 0.001 0.000 0.686 80 G C -0.417 174.483 174.900 -0.000 0.000 1.099 80 G CA -0.181 44.903 45.100 -0.026 0.000 0.931 80 G HN 0.870 nan 8.290 nan 0.000 0.520 81 V N 3.037 122.939 119.914 -0.019 0.000 3.380 81 V HA 0.578 4.699 4.120 0.001 0.000 0.307 81 V C 1.545 177.631 176.094 -0.014 0.000 1.434 81 V CA 1.440 63.737 62.300 -0.006 0.000 1.075 81 V CB -0.091 31.727 31.823 -0.008 0.000 0.954 81 V HN 1.504 nan 8.190 nan 0.000 0.444 82 G N -1.300 107.486 108.800 -0.024 0.000 2.488 82 G HA2 0.537 4.498 3.960 0.001 0.000 0.318 82 G HA3 0.537 4.498 3.960 0.001 0.000 0.318 82 G C 0.801 175.695 174.900 -0.010 0.000 1.188 82 G CA 0.403 45.492 45.100 -0.019 0.000 0.944 82 G HN 0.873 nan 8.290 nan 0.000 0.495 83 G N -0.644 108.153 108.800 -0.006 0.000 2.665 83 G HA2 -0.334 3.627 3.960 0.001 0.000 0.326 83 G HA3 -0.334 3.627 3.960 0.001 0.000 0.326 83 G C 1.450 176.351 174.900 0.000 0.000 1.231 83 G CA 1.456 46.555 45.100 -0.001 0.000 0.992 83 G HN 1.354 nan 8.290 nan 0.000 0.549 84 V N 2.065 121.978 119.914 -0.002 0.000 2.392 84 V HA -0.031 4.089 4.120 0.001 0.000 0.249 84 V C 3.210 179.304 176.094 -0.000 0.000 1.059 84 V CA 3.232 65.529 62.300 -0.005 0.000 1.051 84 V CB -1.279 30.534 31.823 -0.017 0.000 0.658 84 V HN 1.201 nan 8.190 nan 0.000 0.455 85 G N 0.250 109.051 108.800 0.003 0.000 2.440 85 G HA2 -0.294 3.667 3.960 0.001 0.000 0.218 85 G HA3 -0.294 3.667 3.960 0.001 0.000 0.218 85 G C 1.871 176.783 174.900 0.019 0.000 1.154 85 G CA 1.458 46.567 45.100 0.015 0.000 0.767 85 G HN 0.652 nan 8.290 nan 0.000 0.552 86 S N 0.226 115.933 115.700 0.011 0.000 2.368 86 S HA -0.068 4.403 4.470 0.001 0.000 0.224 86 S C 2.303 176.912 174.600 0.015 0.000 1.029 86 S CA 1.323 59.530 58.200 0.012 0.000 0.988 86 S CB -0.528 62.673 63.200 0.002 0.000 0.838 86 S HN 0.109 nan 8.310 nan 0.000 0.462 87 V N 2.465 122.385 119.914 0.010 0.000 2.295 87 V HA -0.184 3.936 4.120 0.001 0.000 0.246 87 V C 2.918 179.021 176.094 0.014 0.000 1.049 87 V CA 2.364 64.670 62.300 0.010 0.000 1.024 87 V CB -1.633 30.192 31.823 0.005 0.000 0.648 87 V HN 0.594 nan 8.190 nan 0.000 0.447 88 T N 0.425 114.988 114.554 0.014 0.000 2.684 88 T HA -0.181 4.170 4.350 0.001 0.000 0.267 88 T C 2.063 176.785 174.700 0.035 0.000 1.036 88 T CA 1.710 63.820 62.100 0.018 0.000 1.148 88 T CB -0.466 68.410 68.868 0.013 0.000 0.863 88 T HN 0.581 nan 8.240 nan 0.000 0.436 89 A N 1.183 124.032 122.820 0.048 0.000 1.902 89 A HA -0.137 4.183 4.320 0.001 0.000 0.217 89 A C 2.207 179.841 177.584 0.083 0.000 1.181 89 A CA 1.928 54.012 52.037 0.078 0.000 0.623 89 A CB -0.621 18.435 19.000 0.093 0.000 0.818 89 A HN 0.610 nan 8.150 nan 0.000 0.443 90 E N -0.574 119.661 120.200 0.058 0.000 2.051 90 E HA -0.203 4.148 4.350 0.001 0.000 0.192 90 E C 2.079 178.706 176.600 0.045 0.000 0.991 90 E CA 1.532 57.962 56.400 0.050 0.000 0.799 90 E CB -0.205 29.512 29.700 0.027 0.000 0.748 90 E HN 0.673 nan 8.360 nan 0.000 0.449 91 M N 0.204 119.824 119.600 0.034 0.000 2.117 91 M HA -0.177 4.304 4.480 0.001 0.000 0.262 91 M C 2.351 178.672 176.300 0.035 0.000 1.065 91 M CA 1.284 56.601 55.300 0.028 0.000 1.114 91 M CB -0.208 32.403 32.600 0.019 0.000 1.361 91 M HN 0.187 nan 8.290 nan 0.000 0.408 92 L N -0.765 120.482 121.223 0.041 0.000 2.093 92 L HA -0.158 4.183 4.340 0.001 0.000 0.208 92 L C 2.485 179.380 176.870 0.042 0.000 1.085 92 L CA 1.105 55.970 54.840 0.042 0.000 0.755 92 L CB -0.906 41.178 42.059 0.042 0.000 0.904 92 L HN 0.313 nan 8.230 nan 0.000 0.435 93 T N -0.674 113.917 114.554 0.061 0.000 2.746 93 T HA -0.157 4.194 4.350 0.001 0.000 0.267 93 T C 2.028 176.762 174.700 0.055 0.000 1.039 93 T CA 1.148 63.294 62.100 0.077 0.000 1.142 93 T CB -0.125 68.842 68.868 0.165 0.000 0.866 93 T HN 0.285 nan 8.240 nan 0.000 0.444 94 R N 0.168 120.695 120.500 0.046 0.000 2.115 94 R HA -0.000 4.341 4.340 0.001 0.000 0.230 94 R C 2.510 178.827 176.300 0.027 0.000 1.111 94 R CA 1.075 57.195 56.100 0.032 0.000 0.976 94 R CB -0.564 29.751 30.300 0.025 0.000 0.870 94 R HN 0.374 nan 8.270 nan 0.000 0.445 95 C N -0.232 119.087 119.300 0.031 0.000 2.472 95 C HA 0.130 4.591 4.460 0.001 0.000 0.278 95 C C 1.447 176.455 174.990 0.031 0.000 1.447 95 C CA 0.588 59.625 59.018 0.033 0.000 1.773 95 C CB -0.947 26.820 27.740 0.044 0.000 1.793 95 C HN 0.802 nan 8.230 nan 0.000 0.544 96 G N 0.978 109.792 108.800 0.024 0.000 2.212 96 G HA2 -0.256 3.705 3.960 0.001 0.000 0.255 96 G HA3 -0.256 3.705 3.960 0.001 0.000 0.255 96 G C -0.052 174.855 174.900 0.012 0.000 1.062 96 G CA 0.125 45.232 45.100 0.011 0.000 0.815 96 G HN 0.507 nan 8.290 nan 0.000 0.497 97 I N 0.874 121.455 120.570 0.017 0.000 2.932 97 I HA 0.420 4.591 4.170 0.001 0.000 0.295 97 I C 1.791 177.891 176.117 -0.028 0.000 1.227 97 I CA 1.404 62.724 61.300 0.032 0.000 1.429 97 I CB 0.695 38.712 38.000 0.030 0.000 1.339 97 I HN 0.226 nan 8.210 nan 0.000 0.589 98 G N 6.030 114.826 108.800 -0.007 0.000 2.418 98 G HA2 -0.178 3.783 3.960 0.001 0.000 0.217 98 G HA3 -0.178 3.783 3.960 0.001 0.000 0.217 98 G C 0.494 175.322 174.900 -0.120 0.000 1.158 98 G CA 0.806 45.870 45.100 -0.060 0.000 0.771 98 G HN 0.634 nan 8.290 nan 0.000 0.545 99 K N -0.879 119.454 120.400 -0.112 0.000 2.543 99 K HA 0.549 4.869 4.320 0.001 0.000 0.255 99 K C -1.744 174.759 176.600 -0.161 0.000 0.934 99 K CA -0.708 55.470 56.287 -0.182 0.000 0.810 99 K CB 1.409 33.853 32.500 -0.095 0.000 1.315 99 K HN 0.025 nan 8.250 nan 0.000 0.433 100 L N 4.649 125.709 121.223 -0.271 0.000 2.341 100 L HA 0.497 4.837 4.340 0.001 0.000 0.278 100 L C -1.100 175.766 176.870 -0.006 0.000 1.005 100 L CA -1.258 53.526 54.840 -0.092 0.000 0.818 100 L CB 1.518 43.554 42.059 -0.038 0.000 1.259 100 L HN 0.485 nan 8.230 nan 0.000 0.418 101 L N 4.575 125.833 121.223 0.057 0.000 2.287 101 L HA 0.458 4.798 4.340 0.001 0.000 0.287 101 L C -0.692 176.203 176.870 0.041 0.000 1.022 101 L CA -0.189 54.669 54.840 0.029 0.000 0.814 101 L CB 1.365 43.510 42.059 0.144 0.000 1.217 101 L HN 0.292 nan 8.230 nan 0.000 0.420 102 L N 4.516 125.658 121.223 -0.134 0.000 2.313 102 L HA 0.572 4.913 4.340 0.001 0.000 0.283 102 L C -0.849 175.846 176.870 -0.292 0.000 1.013 102 L CA -0.203 54.598 54.840 -0.065 0.000 0.816 102 L CB 1.006 43.046 42.059 -0.031 0.000 1.236 102 L HN 0.248 nan 8.230 nan 0.000 0.419 103 F N 2.167 122.157 119.950 0.066 0.000 2.518 103 F HA 0.602 5.130 4.527 0.001 0.000 0.323 103 F C 0.172 175.962 175.800 -0.017 0.000 1.129 103 F CA -0.645 57.377 58.000 0.037 0.000 0.920 103 F CB 1.925 40.976 39.000 0.086 0.000 1.160 103 F HN 0.365 nan 8.300 nan 0.000 0.440 104 D N 1.601 122.068 120.400 0.112 0.000 2.615 104 D HA 0.479 5.120 4.640 0.001 0.000 0.267 104 D C -1.712 174.617 176.300 0.049 0.000 1.236 104 D CA -0.365 53.610 54.000 -0.043 0.000 0.839 104 D CB 2.683 43.431 40.800 -0.087 0.000 1.380 104 D HN 0.402 nan 8.370 nan 0.000 0.433 105 Y N -2.707 117.603 120.300 0.017 0.000 2.552 105 Y HA 0.555 5.106 4.550 0.001 0.000 0.337 105 Y C -0.163 175.750 175.900 0.023 0.000 1.094 105 Y CA -0.918 57.196 58.100 0.023 0.000 1.028 105 Y CB 0.054 38.542 38.460 0.047 0.000 1.321 105 Y HN 0.243 nan 8.280 nan 0.000 0.456 126 S N 1.748 117.429 115.700 -0.031 0.000 2.626 126 S HA 0.307 4.778 4.470 0.001 0.000 0.257 126 S C 1.114 175.696 174.600 -0.030 0.000 1.288 126 S CA 0.292 58.479 58.200 -0.022 0.000 0.980 126 S CB 1.384 64.575 63.200 -0.014 0.000 0.975 126 S HN 0.533 nan 8.310 nan 0.000 0.577 127 K N -0.094 120.291 120.400 -0.025 0.000 2.009 127 K HA -0.096 4.225 4.320 0.001 0.000 0.210 127 K C 2.282 178.857 176.600 -0.042 0.000 1.049 127 K CA 1.678 57.947 56.287 -0.031 0.000 0.929 127 K CB -1.657 30.824 32.500 -0.032 0.000 0.714 127 K HN 0.829 nan 8.250 nan 0.000 0.440 128 V N -0.802 119.082 119.914 -0.051 0.000 2.515 128 V HA -0.186 3.934 4.120 0.001 0.000 0.250 128 V C 2.305 178.346 176.094 -0.089 0.000 1.058 128 V CA 1.916 64.173 62.300 -0.071 0.000 1.064 128 V CB -0.854 30.911 31.823 -0.096 0.000 0.675 128 V HN 0.448 nan 8.190 nan 0.000 0.461 129 Q N 0.724 120.476 119.800 -0.078 0.000 2.083 129 Q HA 0.032 4.373 4.340 0.001 0.000 0.198 129 Q C 2.528 178.488 176.000 -0.067 0.000 0.969 129 Q CA 1.683 57.437 55.803 -0.082 0.000 0.838 129 Q CB -0.438 28.257 28.738 -0.072 0.000 0.900 129 Q HN 0.749 nan 8.270 nan 0.000 0.436 130 A N 1.142 123.932 122.820 -0.050 0.000 1.908 130 A HA -0.186 4.135 4.320 0.001 0.000 0.218 130 A C 2.275 179.846 177.584 -0.020 0.000 1.181 130 A CA 1.725 53.749 52.037 -0.021 0.000 0.627 130 A CB -0.862 18.124 19.000 -0.022 0.000 0.818 130 A HN 0.411 nan 8.150 nan 0.000 0.445 131 A N -0.404 122.381 122.820 -0.058 0.000 1.877 131 A HA -0.205 4.116 4.320 0.001 0.000 0.216 131 A C 2.054 179.526 177.584 -0.187 0.000 1.186 131 A CA 1.846 53.831 52.037 -0.086 0.000 0.620 131 A CB -0.656 18.306 19.000 -0.063 0.000 0.822 131 A HN 0.673 nan 8.150 nan 0.000 0.443 132 E N -1.096 118.958 120.200 -0.243 0.000 2.130 132 E HA -0.331 4.019 4.350 0.001 0.000 0.196 132 E C 1.859 178.183 176.600 -0.459 0.000 0.998 132 E CA 1.715 57.814 56.400 -0.503 0.000 0.806 132 E CB -0.254 29.239 29.700 -0.345 0.000 0.738 132 E HN 0.832 nan 8.360 nan 0.000 0.459 133 H N -0.216 118.679 119.070 -0.292 0.000 2.326 133 H HA -0.042 4.514 4.556 0.001 0.000 0.301 133 H C 1.949 177.166 175.328 -0.186 0.000 1.081 133 H CA 2.482 58.404 56.048 -0.210 0.000 1.334 133 H CB -0.387 29.294 29.762 -0.134 0.000 1.385 133 H HN 0.066 nan 8.280 nan 0.000 0.504 134 T N 1.093 115.485 114.554 -0.271 0.000 2.746 134 T HA -0.095 4.256 4.350 0.001 0.000 0.267 134 T C 2.256 176.814 174.700 -0.236 0.000 1.039 134 T CA 1.461 63.404 62.100 -0.262 0.000 1.142 134 T CB -0.298 68.503 68.868 -0.112 0.000 0.866 134 T HN 0.221 nan 8.240 nan 0.000 0.444 135 L N 0.411 121.481 121.223 -0.255 0.000 2.027 135 L HA -0.014 4.327 4.340 0.001 0.000 0.206 135 L C 2.879 179.671 176.870 -0.129 0.000 1.074 135 L CA 1.266 56.004 54.840 -0.170 0.000 0.745 135 L CB -0.497 41.461 42.059 -0.167 0.000 0.898 135 L HN 0.123 nan 8.230 nan 0.000 0.433 136 R N 0.341 120.623 120.500 -0.363 0.000 2.127 136 R HA -0.166 4.174 4.340 0.001 0.000 0.238 136 R C 2.039 178.298 176.300 -0.068 0.000 1.134 136 R CA 1.450 57.487 56.100 -0.105 0.000 0.975 136 R CB -0.093 30.108 30.300 -0.165 0.000 0.865 136 R HN 0.382 nan 8.270 nan 0.000 0.447 137 N N 0.520 119.116 118.700 -0.173 0.000 2.223 137 N HA -0.142 4.599 4.740 0.001 0.000 0.185 137 N C 1.668 177.137 175.510 -0.068 0.000 1.016 137 N CA 1.205 54.170 53.050 -0.143 0.000 0.863 137 N CB -0.079 38.269 38.487 -0.232 0.000 0.983 137 N HN 0.316 nan 8.380 nan 0.000 0.429 138 I N -0.408 120.136 120.570 -0.045 0.000 2.277 138 I HA -0.110 4.060 4.170 0.001 0.000 0.243 138 I C 0.337 176.467 176.117 0.022 0.000 1.094 138 I CA 0.704 61.999 61.300 -0.007 0.000 1.393 138 I CB 0.099 38.102 38.000 0.006 0.000 1.078 138 I HN 0.029 nan 8.210 nan 0.000 0.417 139 N N 0.128 118.863 118.700 0.059 0.000 2.621 139 N HA 0.177 4.918 4.740 0.001 0.000 0.271 139 N C -2.296 173.276 175.510 0.104 0.000 1.181 139 N CA -1.621 51.469 53.050 0.067 0.000 0.805 139 N CB 1.458 39.981 38.487 0.061 0.000 1.351 139 N HN -0.165 nan 8.380 nan 0.000 0.539 140 P HA 0.097 nan 4.420 nan 0.000 0.245 140 P C 0.148 177.486 177.300 0.063 0.000 1.212 140 P CA 0.417 63.569 63.100 0.087 0.000 0.774 140 P CB 0.597 32.326 31.700 0.047 0.000 0.999 141 D N -0.064 120.357 120.400 0.035 0.000 2.219 141 D HA -0.045 4.596 4.640 0.001 0.000 0.205 141 D C 0.732 177.014 176.300 -0.030 0.000 0.970 141 D CA 0.687 54.689 54.000 0.004 0.000 0.851 141 D CB -0.215 40.583 40.800 -0.005 0.000 0.943 141 D HN 0.087 nan 8.370 nan 0.000 0.488 142 V N 2.093 121.980 119.914 -0.045 0.000 2.530 142 V HA 0.100 4.220 4.120 0.001 0.000 0.282 142 V C 0.671 176.558 176.094 -0.345 0.000 1.048 142 V CA -0.411 61.747 62.300 -0.237 0.000 0.997 142 V CB 1.159 32.773 31.823 -0.349 0.000 0.987 142 V HN -0.038 nan 8.190 nan 0.000 0.477 143 L N 5.108 126.107 121.223 -0.373 0.000 2.375 143 L HA 0.561 4.902 4.340 0.001 0.000 0.271 143 L C -0.668 175.886 176.870 -0.526 0.000 1.107 143 L CA -0.003 54.678 54.840 -0.266 0.000 0.806 143 L CB 0.726 42.705 42.059 -0.132 0.000 1.146 143 L HN 0.455 nan 8.230 nan 0.000 0.447 144 F N 0.464 120.394 119.950 -0.034 0.000 2.565 144 F HA 0.484 5.012 4.527 0.001 0.000 0.313 144 F C -0.057 175.689 175.800 -0.090 0.000 1.091 144 F CA -0.660 57.306 58.000 -0.057 0.000 0.915 144 F CB 1.982 40.946 39.000 -0.061 0.000 1.208 144 F HN 0.382 nan 8.300 nan 0.000 0.453 145 E N 2.421 122.648 120.200 0.046 0.000 2.246 145 E HA 0.645 4.996 4.350 0.001 0.000 0.266 145 E C -1.844 174.585 176.600 -0.286 0.000 0.880 145 E CA -0.807 55.517 56.400 -0.125 0.000 0.762 145 E CB 2.285 31.917 29.700 -0.114 0.000 1.180 145 E HN 0.543 nan 8.360 nan 0.000 0.416 146 V N 1.281 120.926 119.914 -0.449 0.000 2.769 146 V HA 0.697 4.818 4.120 0.001 0.000 0.312 146 V C -1.063 174.510 176.094 -0.868 0.000 1.061 146 V CA -0.572 61.414 62.300 -0.524 0.000 0.931 146 V CB 1.967 33.627 31.823 -0.270 0.000 1.010 146 V HN 0.713 nan 8.190 nan 0.000 0.433 147 H N 2.968 121.756 119.070 -0.470 0.000 2.894 147 H HA 0.474 5.031 4.556 0.001 0.000 0.367 147 H C -0.646 174.455 175.328 -0.379 0.000 1.144 147 H CA -0.514 55.239 56.048 -0.491 0.000 1.180 147 H CB 2.321 31.610 29.762 -0.790 0.000 1.758 147 H HN 0.800 nan 8.280 nan 0.000 0.541 148 N N 1.564 120.177 118.700 -0.146 0.000 2.204 148 N HA -0.014 4.727 4.740 0.001 0.000 0.219 148 N C -0.715 174.851 175.510 0.093 0.000 1.151 148 N CA -0.218 52.827 53.050 -0.008 0.000 0.867 148 N CB 0.279 38.782 38.487 0.027 0.000 1.043 148 N HN 0.358 nan 8.380 nan 0.000 0.516 149 Y N -1.129 119.309 120.300 0.231 0.000 2.301 149 Y HA 0.481 5.032 4.550 0.001 0.000 0.328 149 Y C 0.527 176.408 175.900 -0.033 0.000 1.242 149 Y CA -1.823 56.348 58.100 0.119 0.000 1.323 149 Y CB -0.017 38.506 38.460 0.104 0.000 1.266 149 Y HN -0.132 nan 8.280 nan 0.000 0.527 150 N N 3.314 121.960 118.700 -0.090 0.000 2.402 150 N HA 0.015 4.756 4.740 0.001 0.000 0.259 150 N C 0.669 175.917 175.510 -0.437 0.000 1.167 150 N CA -0.183 52.351 53.050 -0.860 0.000 0.949 150 N CB 0.021 38.135 38.487 -0.622 0.000 1.212 150 N HN 0.910 nan 8.380 nan 0.000 0.493 151 I N 1.020 121.340 120.570 -0.417 0.000 3.176 151 I HA -0.067 4.104 4.170 0.001 0.000 0.275 151 I C 1.439 177.492 176.117 -0.107 0.000 1.298 151 I CA 0.878 62.093 61.300 -0.143 0.000 1.445 151 I CB -0.546 37.225 38.000 -0.382 0.000 1.075 151 I HN 0.394 nan 8.210 nan 0.000 0.482 152 T N -1.148 113.283 114.554 -0.205 0.000 3.118 152 T HA 0.024 4.375 4.350 0.001 0.000 0.260 152 T C 1.076 175.701 174.700 -0.124 0.000 1.139 152 T CA 0.505 62.523 62.100 -0.136 0.000 1.085 152 T CB -1.033 67.774 68.868 -0.102 0.000 0.934 152 T HN 0.590 nan 8.240 nan 0.000 0.518 153 T N -0.629 113.859 114.554 -0.110 0.000 2.909 153 T HA 0.471 4.822 4.350 0.001 0.000 0.289 153 T C 1.403 176.070 174.700 -0.055 0.000 1.005 153 T CA -0.647 61.402 62.100 -0.085 0.000 1.084 153 T CB 1.573 70.396 68.868 -0.076 0.000 0.975 153 T HN -0.078 nan 8.240 nan 0.000 0.509 154 V N 1.966 121.840 119.914 -0.068 0.000 2.332 154 V HA -0.140 3.981 4.120 0.001 0.000 0.248 154 V C 2.817 178.899 176.094 -0.020 0.000 1.055 154 V CA 2.317 64.597 62.300 -0.034 0.000 1.038 154 V CB -0.959 30.829 31.823 -0.058 0.000 0.651 154 V HN 1.089 nan 8.190 nan 0.000 0.450 155 E N 0.316 120.466 120.200 -0.083 0.000 2.058 155 E HA -0.257 4.093 4.350 0.001 0.000 0.194 155 E C 1.984 178.391 176.600 -0.322 0.000 0.997 155 E CA 1.640 57.936 56.400 -0.173 0.000 0.801 155 E CB -0.067 29.564 29.700 -0.115 0.000 0.746 155 E HN 0.602 nan 8.360 nan 0.000 0.450 156 N N -0.171 118.405 118.700 -0.206 0.000 2.354 156 N HA -0.108 4.633 4.740 0.001 0.000 0.179 156 N C 1.511 176.921 175.510 -0.167 0.000 1.021 156 N CA 0.517 53.392 53.050 -0.291 0.000 0.887 156 N CB -0.339 38.025 38.487 -0.204 0.000 0.974 156 N HN 0.217 nan 8.380 nan 0.000 0.437 157 F N 2.369 122.212 119.950 -0.178 0.000 2.171 157 F HA -0.165 4.363 4.527 0.001 0.000 0.300 157 F C 2.222 177.993 175.800 -0.047 0.000 1.090 157 F CA 1.148 59.117 58.000 -0.053 0.000 1.293 157 F CB 0.235 39.196 39.000 -0.065 0.000 1.013 157 F HN -0.068 nan 8.300 nan 0.000 0.486 158 Q N -0.051 119.662 119.800 -0.145 0.000 2.050 158 Q HA -0.225 4.116 4.340 0.001 0.000 0.202 158 Q C 2.024 177.877 176.000 -0.245 0.000 0.980 158 Q CA 2.225 57.879 55.803 -0.248 0.000 0.840 158 Q CB -1.121 27.462 28.738 -0.257 0.000 0.898 158 Q HN 0.654 nan 8.270 nan 0.000 0.424 159 H N -0.685 118.281 119.070 -0.174 0.000 2.353 159 H HA -0.121 4.435 4.556 0.001 0.000 0.300 159 H C 1.763 177.076 175.328 -0.025 0.000 1.090 159 H CA 1.092 57.036 56.048 -0.174 0.000 1.327 159 H CB -0.181 29.334 29.762 -0.412 0.000 1.383 159 H HN 0.149 nan 8.280 nan 0.000 0.508 160 F N 1.219 121.121 119.950 -0.079 0.000 2.095 160 F HA -0.225 4.303 4.527 0.001 0.000 0.298 160 F C 2.290 177.942 175.800 -0.247 0.000 1.104 160 F CA 1.503 59.435 58.000 -0.112 0.000 1.232 160 F CB -0.372 38.481 39.000 -0.245 0.000 0.987 160 F HN 0.042 nan 8.300 nan 0.000 0.475 161 M N -0.134 119.182 119.600 -0.474 0.000 2.175 161 M HA -0.193 4.288 4.480 0.001 0.000 0.264 161 M C 1.957 178.075 176.300 -0.304 0.000 1.063 161 M CA 2.070 57.042 55.300 -0.546 0.000 1.119 161 M CB -0.645 31.631 32.600 -0.540 0.000 1.377 161 M HN 0.185 nan 8.290 nan 0.000 0.415 162 D N 0.276 120.574 120.400 -0.170 0.000 2.133 162 D HA -0.188 4.453 4.640 0.001 0.000 0.195 162 D C 1.963 178.244 176.300 -0.033 0.000 0.997 162 D CA 1.423 55.383 54.000 -0.067 0.000 0.840 162 D CB 0.176 40.980 40.800 0.007 0.000 0.947 162 D HN 0.060 nan 8.370 nan 0.000 0.452 163 R N -0.066 120.437 120.500 0.004 0.000 2.153 163 R HA 0.033 4.373 4.340 0.001 0.000 0.218 163 R C 2.094 178.408 176.300 0.022 0.000 1.072 163 R CA 0.293 56.454 56.100 0.102 0.000 0.990 163 R CB -0.607 29.895 30.300 0.337 0.000 0.889 163 R HN 0.377 nan 8.270 nan 0.000 0.452 164 I N 0.631 121.097 120.570 -0.173 0.000 2.353 164 I HA -0.100 4.071 4.170 0.001 0.000 0.248 164 I C 1.798 177.844 176.117 -0.119 0.000 1.119 164 I CA 1.164 62.336 61.300 -0.214 0.000 1.417 164 I CB -1.125 36.590 38.000 -0.475 0.000 1.078 164 I HN -0.027 nan 8.210 nan 0.000 0.421 165 S N 1.058 116.687 115.700 -0.118 0.000 2.414 165 S HA -0.001 4.470 4.470 0.001 0.000 0.227 165 S C 1.475 176.061 174.600 -0.023 0.000 1.022 165 S CA 0.865 59.025 58.200 -0.067 0.000 0.958 165 S CB -0.027 63.129 63.200 -0.072 0.000 0.797 165 S HN 0.511 nan 8.310 nan 0.000 0.493 166 N N 0.023 118.719 118.700 -0.007 0.000 2.166 166 N HA 0.124 4.865 4.740 0.001 0.000 0.213 166 N C 1.097 176.628 175.510 0.035 0.000 1.222 166 N CA 0.290 53.349 53.050 0.015 0.000 0.900 166 N CB 0.673 39.170 38.487 0.017 0.000 1.055 166 N HN 0.391 nan 8.380 nan 0.000 0.515 167 G N 0.424 109.254 108.800 0.050 0.000 3.314 167 G HA2 0.222 4.182 3.960 0.001 0.000 0.238 167 G HA3 0.222 4.182 3.960 0.001 0.000 0.238 167 G C 0.808 175.744 174.900 0.061 0.000 1.184 167 G CA -0.113 45.033 45.100 0.077 0.000 0.806 167 G HN 0.176 nan 8.290 nan 0.000 0.536 168 G N -0.158 108.669 108.800 0.046 0.000 2.631 168 G HA2 0.266 4.227 3.960 0.001 0.000 0.271 168 G HA3 0.266 4.227 3.960 0.001 0.000 0.271 168 G C 1.046 175.961 174.900 0.026 0.000 1.302 168 G CA -0.348 44.779 45.100 0.045 0.000 1.002 168 G HN 0.147 nan 8.290 nan 0.000 0.519 169 L N -0.023 121.210 121.223 0.016 0.000 2.012 169 L HA 0.139 4.480 4.340 0.001 0.000 0.210 169 L C 2.137 178.998 176.870 -0.014 0.000 1.073 169 L CA 2.522 57.355 54.840 -0.011 0.000 0.748 169 L CB -0.936 41.101 42.059 -0.036 0.000 0.891 169 L HN 0.676 nan 8.230 nan 0.000 0.431 170 E N 0.535 120.728 120.200 -0.011 0.000 2.152 170 E HA 0.274 4.625 4.350 0.001 0.000 0.285 170 E C -0.007 176.595 176.600 0.004 0.000 1.043 170 E CA -0.464 55.931 56.400 -0.008 0.000 0.839 170 E CB 0.167 29.860 29.700 -0.012 0.000 1.069 170 E HN 0.326 nan 8.360 nan 0.000 0.399 171 E N 1.517 121.722 120.200 0.007 0.000 2.568 171 E HA 0.250 4.601 4.350 0.001 0.000 0.262 171 E C 1.367 177.975 176.600 0.013 0.000 0.961 171 E CA 1.816 58.225 56.400 0.015 0.000 0.945 171 E CB 0.186 29.895 29.700 0.015 0.000 0.924 171 E HN 1.263 nan 8.360 nan 0.000 0.467 172 G N 3.594 112.404 108.800 0.017 0.000 2.176 172 G HA2 -0.230 3.730 3.960 0.001 0.000 0.253 172 G HA3 -0.230 3.730 3.960 0.001 0.000 0.253 172 G C -0.083 174.824 174.900 0.012 0.000 0.979 172 G CA 0.473 45.581 45.100 0.013 0.000 0.641 172 G HN 0.465 nan 8.290 nan 0.000 0.530 173 K N 0.676 121.085 120.400 0.015 0.000 2.156 173 K HA 0.554 4.874 4.320 0.001 0.000 0.250 173 K C -2.737 173.877 176.600 0.024 0.000 0.955 173 K CA -2.105 54.193 56.287 0.019 0.000 0.855 173 K CB 1.857 34.368 32.500 0.020 0.000 1.101 173 K HN -0.007 nan 8.250 nan 0.000 0.434 174 P HA -0.013 nan 4.420 nan 0.000 0.271 174 P C -0.082 177.249 177.300 0.051 0.000 1.218 174 P CA -0.555 62.560 63.100 0.026 0.000 0.780 174 P CB 0.406 32.123 31.700 0.029 0.000 0.901 175 V N -0.242 119.700 119.914 0.047 0.000 3.032 175 V HA 0.012 4.132 4.120 0.001 0.000 0.307 175 V C 0.885 177.044 176.094 0.108 0.000 1.097 175 V CA 0.517 62.864 62.300 0.079 0.000 1.191 175 V CB 0.017 31.883 31.823 0.072 0.000 0.964 175 V HN 0.452 nan 8.190 nan 0.000 0.494 176 D N 1.171 121.665 120.400 0.157 0.000 2.277 176 D HA 0.175 4.816 4.640 0.001 0.000 0.208 176 D C 0.093 176.514 176.300 0.201 0.000 0.962 176 D CA 1.141 55.265 54.000 0.207 0.000 0.865 176 D CB 0.635 41.596 40.800 0.269 0.000 0.939 176 D HN 0.453 nan 8.370 nan 0.000 0.510 177 L N 0.099 121.394 121.223 0.119 0.000 2.591 177 L HA 0.247 4.588 4.340 0.001 0.000 0.257 177 L C -1.569 175.333 176.870 0.052 0.000 0.935 177 L CA -0.725 54.141 54.840 0.043 0.000 0.873 177 L CB 2.261 44.308 42.059 -0.020 0.000 1.397 177 L HN -0.373 nan 8.230 nan 0.000 0.414 178 V N 4.820 124.772 119.914 0.063 0.000 2.483 178 V HA 0.577 4.698 4.120 0.001 0.000 0.295 178 V C -0.369 175.816 176.094 0.153 0.000 1.035 178 V CA -0.557 61.801 62.300 0.096 0.000 0.896 178 V CB 1.718 33.563 31.823 0.036 0.000 0.986 178 V HN 0.571 nan 8.190 nan 0.000 0.447 179 L N 3.453 124.762 121.223 0.142 0.000 2.333 179 L HA 0.538 4.879 4.340 0.001 0.000 0.280 179 L C 0.136 177.104 176.870 0.163 0.000 1.004 179 L CA -0.263 54.658 54.840 0.136 0.000 0.820 179 L CB 1.925 44.028 42.059 0.072 0.000 1.247 179 L HN 0.623 nan 8.230 nan 0.000 0.416 180 S N 1.932 117.758 115.700 0.209 0.000 2.410 180 S HA 0.290 4.761 4.470 0.001 0.000 0.304 180 S C 0.036 174.677 174.600 0.069 0.000 1.095 180 S CA -0.541 57.753 58.200 0.157 0.000 1.089 180 S CB 0.167 63.537 63.200 0.283 0.000 0.968 180 S HN 0.749 nan 8.310 nan 0.000 0.480 181 C N 5.564 124.887 119.300 0.038 0.000 2.660 181 C HA 0.387 4.847 4.460 0.001 0.000 0.265 181 C C 0.465 175.451 174.990 -0.007 0.000 1.573 181 C CA -0.865 58.157 59.018 0.007 0.000 1.751 181 C CB -1.803 25.943 27.740 0.009 0.000 3.033 181 C HN 0.759 nan 8.230 nan 0.000 0.511 182 V N -2.534 117.373 119.914 -0.012 0.000 2.863 182 V HA 0.824 4.944 4.120 0.001 0.000 0.307 182 V C 0.258 176.350 176.094 -0.004 0.000 1.061 182 V CA 0.527 62.809 62.300 -0.031 0.000 1.024 182 V CB 1.007 32.798 31.823 -0.053 0.000 1.049 182 V HN 0.382 nan 8.190 nan 0.000 0.471 183 D N 1.622 122.022 120.400 0.000 0.000 2.525 183 D HA 0.388 5.029 4.640 0.001 0.000 0.229 183 D C 0.168 176.508 176.300 0.068 0.000 1.202 183 D CA 0.254 54.276 54.000 0.036 0.000 0.828 183 D CB -0.330 40.485 40.800 0.025 0.000 1.008 183 D HN 1.058 nan 8.370 nan 0.000 0.493 184 N N -2.900 115.845 118.700 0.074 0.000 2.277 184 N HA 0.385 5.126 4.740 0.001 0.000 0.286 184 N C 0.092 175.707 175.510 0.175 0.000 1.140 184 N CA -0.853 52.277 53.050 0.134 0.000 0.799 184 N CB 1.513 40.068 38.487 0.114 0.000 1.596 184 N HN -0.103 nan 8.380 nan 0.000 0.473 185 F N 1.127 121.146 119.950 0.115 0.000 2.126 185 F HA -0.105 4.422 4.527 0.001 0.000 0.299 185 F C 2.076 177.960 175.800 0.140 0.000 1.096 185 F CA 1.905 60.011 58.000 0.177 0.000 1.255 185 F CB 0.111 39.223 39.000 0.187 0.000 0.997 185 F HN 0.837 nan 8.300 nan 0.000 0.479 186 E N 0.110 120.454 120.200 0.241 0.000 2.051 186 E HA -0.222 4.129 4.350 0.001 0.000 0.192 186 E C 2.301 178.885 176.600 -0.027 0.000 0.991 186 E CA 1.085 57.550 56.400 0.109 0.000 0.799 186 E CB -0.365 29.431 29.700 0.159 0.000 0.748 186 E HN 0.470 nan 8.360 nan 0.000 0.449 187 A N 1.270 124.093 122.820 0.006 0.000 1.908 187 A HA -0.212 4.109 4.320 0.001 0.000 0.218 187 A C 2.173 179.663 177.584 -0.157 0.000 1.181 187 A CA 1.634 53.651 52.037 -0.034 0.000 0.627 187 A CB -0.515 18.491 19.000 0.010 0.000 0.818 187 A HN 0.192 nan 8.150 nan 0.000 0.445 188 R N -1.981 118.379 120.500 -0.232 0.000 2.073 188 R HA -0.128 4.213 4.340 0.001 0.000 0.234 188 R C 2.209 178.229 176.300 -0.466 0.000 1.134 188 R CA 1.716 57.563 56.100 -0.422 0.000 0.952 188 R CB -0.374 29.486 30.300 -0.734 0.000 0.850 188 R HN 0.527 nan 8.270 nan 0.000 0.433 189 M N 0.346 119.702 119.600 -0.407 0.000 2.175 189 M HA -0.099 4.382 4.480 0.001 0.000 0.264 189 M C 1.826 178.047 176.300 -0.131 0.000 1.063 189 M CA 1.788 56.973 55.300 -0.191 0.000 1.119 189 M CB -0.203 32.228 32.600 -0.281 0.000 1.377 189 M HN -0.003 nan 8.290 nan 0.000 0.415 190 T N 0.544 115.009 114.554 -0.148 0.000 2.708 190 T HA -0.084 4.266 4.350 0.001 0.000 0.266 190 T C 1.829 176.525 174.700 -0.006 0.000 1.037 190 T CA 1.856 63.904 62.100 -0.087 0.000 1.146 190 T CB -0.411 68.404 68.868 -0.088 0.000 0.865 190 T HN 0.400 nan 8.240 nan 0.000 0.435 191 I N 1.561 122.026 120.570 -0.175 0.000 2.208 191 I HA -0.216 3.955 4.170 0.001 0.000 0.245 191 I C 2.563 178.329 176.117 -0.584 0.000 1.097 191 I CA 1.176 62.290 61.300 -0.310 0.000 1.363 191 I CB -0.429 37.258 38.000 -0.522 0.000 1.051 191 I HN 0.228 nan 8.210 nan 0.000 0.413 192 N N 0.525 118.919 118.700 -0.511 0.000 2.061 192 N HA -0.193 4.548 4.740 0.001 0.000 0.193 192 N C 1.722 177.211 175.510 -0.034 0.000 1.030 192 N CA 2.247 55.191 53.050 -0.177 0.000 0.856 192 N CB -0.155 38.487 38.487 0.257 0.000 1.023 192 N HN 0.206 nan 8.380 nan 0.000 0.424 193 T N -0.301 114.267 114.554 0.023 0.000 2.746 193 T HA -0.052 4.298 4.350 0.001 0.000 0.267 193 T C 1.845 176.683 174.700 0.230 0.000 1.039 193 T CA 1.300 63.463 62.100 0.106 0.000 1.142 193 T CB -0.624 68.250 68.868 0.009 0.000 0.866 193 T HN 0.437 nan 8.240 nan 0.000 0.444 194 A N 0.651 123.651 122.820 0.300 0.000 1.877 194 A HA -0.133 4.188 4.320 0.001 0.000 0.216 194 A C 2.694 180.211 177.584 -0.111 0.000 1.186 194 A CA 1.564 53.640 52.037 0.064 0.000 0.620 194 A CB -1.304 17.623 19.000 -0.121 0.000 0.822 194 A HN 0.624 nan 8.150 nan 0.000 0.443 195 C N -0.326 118.846 119.300 -0.213 0.000 2.435 195 C HA -0.045 4.416 4.460 0.001 0.000 0.279 195 C C 2.654 177.638 174.990 -0.010 0.000 1.321 195 C CA 0.964 59.856 59.018 -0.211 0.000 1.752 195 C CB -1.432 25.983 27.740 -0.541 0.000 1.959 195 C HN 0.618 nan 8.230 nan 0.000 0.500 196 N N 0.812 119.540 118.700 0.047 0.000 2.142 196 N HA -0.128 4.613 4.740 0.001 0.000 0.186 196 N C 1.748 177.296 175.510 0.063 0.000 1.023 196 N CA 1.155 54.261 53.050 0.092 0.000 0.852 196 N CB -0.569 37.986 38.487 0.113 0.000 0.998 196 N HN 0.678 nan 8.380 nan 0.000 0.424 197 E N 0.661 120.894 120.200 0.055 0.000 2.110 197 E HA -0.075 4.276 4.350 0.001 0.000 0.193 197 E C 1.575 178.180 176.600 0.009 0.000 0.988 197 E CA 0.774 57.200 56.400 0.044 0.000 0.804 197 E CB 0.017 29.759 29.700 0.071 0.000 0.745 197 E HN 0.287 nan 8.360 nan 0.000 0.458 198 L N -0.680 120.529 121.223 -0.024 0.000 2.509 198 L HA 0.227 4.568 4.340 0.001 0.000 0.222 198 L C 1.334 178.206 176.870 0.003 0.000 1.123 198 L CA 0.273 55.091 54.840 -0.037 0.000 0.856 198 L CB 0.131 42.129 42.059 -0.102 0.000 0.985 198 L HN 0.362 nan 8.230 nan 0.000 0.456 199 G N 1.194 110.014 108.800 0.033 0.000 2.273 199 G HA2 -0.329 3.631 3.960 0.001 0.000 0.280 199 G HA3 -0.329 3.631 3.960 0.001 0.000 0.280 199 G C 0.024 174.967 174.900 0.072 0.000 1.047 199 G CA 0.306 45.444 45.100 0.065 0.000 0.869 199 G HN 0.385 nan 8.290 nan 0.000 0.502 200 Q N 0.676 120.512 119.800 0.059 0.000 2.314 200 Q HA 0.606 4.947 4.340 0.001 0.000 0.259 200 Q C 0.562 176.665 176.000 0.171 0.000 0.951 200 Q CA -0.225 55.618 55.803 0.066 0.000 0.909 200 Q CB 0.747 29.467 28.738 -0.031 0.000 1.236 200 Q HN 0.203 nan 8.270 nan 0.000 0.444 201 T N 5.901 120.553 114.554 0.163 0.000 2.916 201 T HA 0.365 4.716 4.350 0.001 0.000 0.303 201 T C -0.746 174.046 174.700 0.153 0.000 1.025 201 T CA 0.007 62.190 62.100 0.140 0.000 1.142 201 T CB 0.001 68.900 68.868 0.052 0.000 0.947 201 T HN 0.617 nan 8.240 nan 0.000 0.544 202 W N 2.010 123.210 121.300 -0.168 0.000 3.075 202 W HA 0.680 5.341 4.660 0.001 0.000 0.334 202 W C -2.038 174.376 176.519 -0.175 0.000 1.243 202 W CA -1.697 55.548 57.345 -0.166 0.000 1.170 202 W CB 0.822 30.233 29.460 -0.081 0.000 1.452 202 W HN 0.424 nan 8.180 nan 0.000 0.572 203 M N 2.202 121.768 119.600 -0.055 0.000 2.465 203 M HA 0.326 4.807 4.480 0.001 0.000 0.316 203 M C -0.269 175.959 176.300 -0.119 0.000 1.121 203 M CA -0.526 54.636 55.300 -0.231 0.000 0.934 203 M CB 2.745 35.224 32.600 -0.202 0.000 1.692 203 M HN 0.377 nan 8.290 nan 0.000 0.444 204 E N 2.131 122.183 120.200 -0.248 0.000 2.212 204 E HA 0.642 4.993 4.350 0.001 0.000 0.268 204 E C -1.633 174.906 176.600 -0.102 0.000 0.902 204 E CA -0.195 56.139 56.400 -0.110 0.000 0.779 204 E CB 2.025 31.588 29.700 -0.227 0.000 1.172 204 E HN 0.780 nan 8.360 nan 0.000 0.409 205 S N 1.622 117.250 115.700 -0.120 0.000 2.595 205 S HA 0.949 5.419 4.470 0.001 0.000 0.281 205 S C -0.285 174.128 174.600 -0.311 0.000 1.117 205 S CA -0.408 57.619 58.200 -0.289 0.000 0.873 205 S CB 1.982 65.079 63.200 -0.172 0.000 1.108 205 S HN 0.620 nan 8.310 nan 0.000 0.477 206 G N -0.204 108.314 108.800 -0.471 0.000 2.632 206 G HA2 0.576 4.537 3.960 0.001 0.000 0.292 206 G HA3 0.576 4.537 3.960 0.001 0.000 0.292 206 G C -2.068 172.779 174.900 -0.089 0.000 1.465 206 G CA -0.578 44.411 45.100 -0.186 0.000 0.824 206 G HN 1.100 nan 8.290 nan 0.000 0.509 207 V N 0.905 120.831 119.914 0.019 0.000 2.709 207 V HA 0.637 4.758 4.120 0.001 0.000 0.308 207 V C 0.645 176.781 176.094 0.071 0.000 1.062 207 V CA -0.614 61.717 62.300 0.052 0.000 0.901 207 V CB 1.766 33.613 31.823 0.040 0.000 1.003 207 V HN 1.261 nan 8.190 nan 0.000 0.425 208 S N 2.581 118.325 115.700 0.074 0.000 2.584 208 S HA 0.359 4.830 4.470 0.001 0.000 0.270 208 S C 1.415 176.041 174.600 0.043 0.000 1.346 208 S CA 0.427 58.666 58.200 0.064 0.000 1.018 208 S CB 1.152 64.381 63.200 0.049 0.000 0.899 208 S HN 1.120 nan 8.310 nan 0.000 0.542 209 E N 2.112 122.336 120.200 0.041 0.000 2.085 209 E HA -0.245 4.106 4.350 0.001 0.000 0.194 209 E C 1.678 178.289 176.600 0.018 0.000 0.994 209 E CA 1.818 58.236 56.400 0.029 0.000 0.801 209 E CB -1.406 28.311 29.700 0.028 0.000 0.743 209 E HN 0.897 nan 8.360 nan 0.000 0.453 210 N N -0.126 118.582 118.700 0.012 0.000 2.519 210 N HA 0.074 4.815 4.740 0.001 0.000 0.186 210 N C 1.505 177.011 175.510 -0.007 0.000 1.062 210 N CA 1.598 54.648 53.050 0.000 0.000 0.910 210 N CB -0.013 38.471 38.487 -0.006 0.000 0.958 210 N HN 1.210 nan 8.380 nan 0.000 0.445 211 A N -0.402 122.417 122.820 -0.001 0.000 3.396 211 A HA -0.233 4.088 4.320 0.001 0.000 0.267 211 A C 1.516 179.077 177.584 -0.039 0.000 1.139 211 A CA 1.252 53.287 52.037 -0.003 0.000 1.115 211 A CB -2.398 16.604 19.000 0.003 0.000 1.133 211 A HN 0.660 nan 8.150 nan 0.000 0.920 212 V N -2.304 117.573 119.914 -0.062 0.000 3.406 212 V HA 0.495 4.616 4.120 0.001 0.000 0.263 212 V C 0.721 176.688 176.094 -0.212 0.000 1.172 212 V CA 1.564 63.787 62.300 -0.128 0.000 1.140 212 V CB -0.335 31.428 31.823 -0.101 0.000 0.784 212 V HN 2.244 nan 8.190 nan 0.000 0.467 213 S N -1.417 114.203 115.700 -0.133 0.000 2.570 213 S HA 0.882 5.353 4.470 0.001 0.000 0.270 213 S C -0.449 174.161 174.600 0.016 0.000 1.149 213 S CA 0.039 58.165 58.200 -0.123 0.000 0.837 213 S CB 1.629 64.796 63.200 -0.054 0.000 1.124 213 S HN 1.405 nan 8.310 nan 0.000 0.465 214 G N 0.639 109.493 108.800 0.090 0.000 2.550 214 G HA2 0.732 4.693 3.960 0.001 0.000 0.293 214 G HA3 0.732 4.693 3.960 0.001 0.000 0.293 214 G C -1.574 173.443 174.900 0.196 0.000 1.402 214 G CA -0.465 44.725 45.100 0.149 0.000 0.784 214 G HN 1.685 nan 8.290 nan 0.000 0.482 215 H N -1.835 117.256 119.070 0.036 0.000 3.037 215 H HA 0.645 5.202 4.556 0.001 0.000 0.336 215 H C -1.595 173.666 175.328 -0.111 0.000 1.323 215 H CA -0.650 55.342 56.048 -0.093 0.000 1.159 215 H CB 1.470 31.159 29.762 -0.122 0.000 1.882 215 H HN 1.058 nan 8.280 nan 0.000 0.535 216 I N -0.664 119.792 120.570 -0.191 0.000 2.892 216 I HA 0.635 4.806 4.170 0.001 0.000 0.306 216 I C -1.093 174.977 176.117 -0.078 0.000 1.078 216 I CA -0.988 60.211 61.300 -0.168 0.000 1.032 216 I CB 2.785 40.692 38.000 -0.154 0.000 1.229 216 I HN 0.647 nan 8.210 nan 0.000 0.435 217 Q N 3.844 123.624 119.800 -0.034 0.000 2.268 217 Q HA 0.481 4.822 4.340 0.001 0.000 0.266 217 Q C -2.195 173.718 176.000 -0.146 0.000 1.006 217 Q CA -0.802 55.011 55.803 0.017 0.000 0.824 217 Q CB 2.902 31.748 28.738 0.181 0.000 1.306 217 Q HN 0.846 nan 8.270 nan 0.000 0.424 218 L N 4.758 125.898 121.223 -0.138 0.000 2.334 218 L HA 0.629 4.970 4.340 0.001 0.000 0.277 218 L C -1.507 175.256 176.870 -0.179 0.000 1.075 218 L CA -0.054 54.620 54.840 -0.277 0.000 0.804 218 L CB 1.214 43.006 42.059 -0.445 0.000 1.174 218 L HN 0.719 nan 8.230 nan 0.000 0.438 219 I N 6.100 126.455 120.570 -0.359 0.000 2.447 219 I HA 0.379 4.549 4.170 0.001 0.000 0.287 219 I C -0.810 175.261 176.117 -0.077 0.000 1.023 219 I CA -0.251 60.897 61.300 -0.253 0.000 1.083 219 I CB 1.758 39.389 38.000 -0.615 0.000 1.245 219 I HN 0.492 nan 8.210 nan 0.000 0.434 220 I N 8.057 128.670 120.570 0.071 0.000 2.428 220 I HA 0.311 4.482 4.170 0.001 0.000 0.279 220 I C -2.371 173.789 176.117 0.071 0.000 1.040 220 I CA -1.940 59.416 61.300 0.094 0.000 1.171 220 I CB 1.104 39.175 38.000 0.119 0.000 1.312 220 I HN 0.171 nan 8.210 nan 0.000 0.470 221 P HA 0.012 nan 4.420 nan 0.000 0.261 221 P C 1.038 178.365 177.300 0.046 0.000 1.183 221 P CA 0.970 64.140 63.100 0.117 0.000 0.761 221 P CB 0.643 32.437 31.700 0.157 0.000 0.785 222 G N 2.828 111.640 108.800 0.020 0.000 2.284 222 G HA2 -0.319 3.642 3.960 0.001 0.000 0.247 222 G HA3 -0.319 3.642 3.960 0.001 0.000 0.247 222 G C 0.970 175.754 174.900 -0.193 0.000 1.012 222 G CA 0.539 45.634 45.100 -0.007 0.000 0.618 222 G HN 0.572 nan 8.290 nan 0.000 0.521 223 E N 0.211 120.219 120.200 -0.320 0.000 2.330 223 E HA 0.352 4.703 4.350 0.001 0.000 0.200 223 E C 1.241 177.657 176.600 -0.307 0.000 0.922 223 E CA 1.099 57.132 56.400 -0.612 0.000 0.935 223 E CB 0.419 29.679 29.700 -0.732 0.000 0.917 223 E HN 0.776 nan 8.360 nan 0.000 0.491 224 S N -0.499 115.106 115.700 -0.159 0.000 2.667 224 S HA 0.746 5.217 4.470 0.001 0.000 0.292 224 S C -0.290 174.266 174.600 -0.073 0.000 1.126 224 S CA -0.585 57.518 58.200 -0.162 0.000 0.881 224 S CB 1.475 64.585 63.200 -0.151 0.000 1.132 224 S HN 0.235 nan 8.310 nan 0.000 0.492 225 A N 0.662 123.435 122.820 -0.078 0.000 2.546 225 A HA 0.446 4.767 4.320 0.001 0.000 0.243 225 A C 0.933 178.531 177.584 0.025 0.000 1.063 225 A CA -0.090 51.929 52.037 -0.029 0.000 0.757 225 A CB -1.478 17.493 19.000 -0.049 0.000 0.991 225 A HN 1.668 nan 8.150 nan 0.000 0.503 226 C N 1.633 120.977 119.300 0.073 0.000 2.365 226 C HA 0.643 5.104 4.460 0.001 0.000 0.374 226 C C 1.446 176.560 174.990 0.206 0.000 1.318 226 C CA -0.419 58.703 59.018 0.173 0.000 2.239 226 C CB -0.245 27.633 27.740 0.229 0.000 2.144 226 C HN 0.879 nan 8.230 nan 0.000 0.581 227 F N 1.167 121.221 119.950 0.172 0.000 2.365 227 F HA 0.116 4.644 4.527 0.001 0.000 0.300 227 F C 2.217 178.080 175.800 0.105 0.000 1.090 227 F CA 1.787 59.873 58.000 0.143 0.000 1.408 227 F CB -0.348 38.807 39.000 0.258 0.000 1.060 227 F HN 0.728 nan 8.300 nan 0.000 0.534 228 A N -2.029 120.879 122.820 0.146 0.000 2.195 228 A HA 0.009 4.329 4.320 0.001 0.000 0.210 228 A C 2.176 179.769 177.584 0.015 0.000 1.165 228 A CA 0.762 52.837 52.037 0.062 0.000 0.806 228 A CB -1.401 17.667 19.000 0.113 0.000 0.847 228 A HN 0.443 nan 8.150 nan 0.000 0.482 229 C N -0.700 118.609 119.300 0.016 0.000 2.446 229 C HA 0.408 4.869 4.460 0.001 0.000 0.277 229 C C 1.516 176.483 174.990 -0.038 0.000 1.275 229 C CA 0.999 60.016 59.018 -0.003 0.000 1.727 229 C CB -0.765 26.975 27.740 0.000 0.000 2.010 229 C HN 0.705 nan 8.230 nan 0.000 0.486 230 A N -0.360 122.414 122.820 -0.076 0.000 2.606 230 A HA 0.688 5.009 4.320 0.001 0.000 0.293 230 A C -2.690 174.804 177.584 -0.150 0.000 1.082 230 A CA -0.843 51.137 52.037 -0.095 0.000 0.685 230 A CB 0.519 19.463 19.000 -0.094 0.000 1.284 230 A HN 0.170 nan 8.150 nan 0.000 0.408 231 P HA 0.415 nan 4.420 nan 0.000 0.274 231 P C -2.715 174.488 177.300 -0.160 0.000 1.246 231 P CA -1.125 61.882 63.100 -0.155 0.000 0.795 231 P CB -0.317 31.323 31.700 -0.099 0.000 1.006 232 P HA 0.174 nan 4.420 nan 0.000 0.270 232 P C 0.120 177.340 177.300 -0.133 0.000 1.242 232 P CA 0.186 63.196 63.100 -0.151 0.000 0.768 232 P CB 0.582 32.220 31.700 -0.104 0.000 0.820 233 L N 2.311 123.433 121.223 -0.168 0.000 2.781 233 L HA 0.144 4.485 4.340 0.001 0.000 0.245 233 L C 0.692 177.483 176.870 -0.133 0.000 1.118 233 L CA -0.152 54.608 54.840 -0.133 0.000 0.918 233 L CB 0.346 42.330 42.059 -0.124 0.000 1.246 233 L HN 0.069 nan 8.230 nan 0.000 0.526 234 V N 1.742 121.539 119.914 -0.194 0.000 2.540 234 V HA -0.009 4.111 4.120 0.001 0.000 0.297 234 V C 0.584 176.644 176.094 -0.056 0.000 1.024 234 V CA 0.013 62.220 62.300 -0.156 0.000 1.105 234 V CB 1.368 33.034 31.823 -0.262 0.000 0.938 234 V HN -0.107 nan 8.190 nan 0.000 0.482 235 V N 5.702 125.597 119.914 -0.031 0.000 2.649 235 V HA 0.483 4.604 4.120 0.001 0.000 0.292 235 V C 1.121 177.230 176.094 0.026 0.000 1.055 235 V CA 0.902 63.199 62.300 -0.006 0.000 1.023 235 V CB 0.623 32.439 31.823 -0.011 0.000 0.992 235 V HN 1.326 nan 8.190 nan 0.000 0.480 236 A N 3.310 126.145 122.820 0.025 0.000 4.219 236 A HA -0.211 4.110 4.320 0.001 0.000 0.252 236 A C 1.081 178.683 177.584 0.030 0.000 0.737 236 A CA 1.420 53.475 52.037 0.029 0.000 1.245 236 A CB -1.897 17.131 19.000 0.047 0.000 1.105 236 A HN 1.978 nan 8.150 nan 0.000 0.713 250 C N 1.847 121.147 119.300 -0.000 0.000 2.446 250 C HA 0.191 4.651 4.460 0.001 0.000 0.279 250 C C 2.886 177.880 174.990 0.006 0.000 1.366 250 C CA 1.215 60.234 59.018 0.003 0.000 1.763 250 C CB -0.800 26.942 27.740 0.002 0.000 1.929 250 C HN 0.686 nan 8.230 nan 0.000 0.509 251 A N -0.035 122.788 122.820 0.005 0.000 2.178 251 A HA 0.184 4.505 4.320 0.001 0.000 0.218 251 A C 2.033 179.622 177.584 0.008 0.000 1.157 251 A CA 2.019 54.060 52.037 0.006 0.000 0.689 251 A CB -0.295 18.708 19.000 0.004 0.000 0.787 251 A HN 0.614 nan 8.150 nan 0.000 0.465 252 A N -2.479 120.346 122.820 0.008 0.000 1.964 252 A HA 0.298 4.619 4.320 0.001 0.000 0.198 252 A C 2.181 179.775 177.584 0.016 0.000 1.599 252 A CA 1.108 53.151 52.037 0.011 0.000 0.968 252 A CB -0.622 18.383 19.000 0.009 0.000 1.029 252 A HN 0.344 nan 8.150 nan 0.000 0.508 253 S N -0.218 115.490 115.700 0.014 0.000 2.383 253 S HA -0.116 4.355 4.470 0.001 0.000 0.227 253 S C 1.947 176.564 174.600 0.029 0.000 1.026 253 S CA 1.568 59.780 58.200 0.020 0.000 0.981 253 S CB -0.432 62.770 63.200 0.004 0.000 0.818 253 S HN 0.418 nan 8.310 nan 0.000 0.472 254 L N 2.665 123.901 121.223 0.022 0.000 1.989 254 L HA 0.008 4.349 4.340 0.001 0.000 0.211 254 L C -1.265 175.625 176.870 0.033 0.000 1.071 254 L CA 2.178 57.033 54.840 0.026 0.000 0.749 254 L CB -1.623 40.447 42.059 0.018 0.000 0.890 254 L HN 0.186 nan 8.230 nan 0.000 0.431 255 P HA -0.059 nan 4.420 nan 0.000 0.221 255 P C 1.467 178.788 177.300 0.034 0.000 1.150 255 P CA 1.427 64.542 63.100 0.025 0.000 0.800 255 P CB -0.117 31.594 31.700 0.018 0.000 0.787 256 T N -1.331 113.249 114.554 0.044 0.000 2.770 256 T HA -0.100 4.250 4.350 0.001 0.000 0.263 256 T C 1.732 176.488 174.700 0.093 0.000 1.039 256 T CA 1.888 64.023 62.100 0.059 0.000 1.142 256 T CB -1.284 67.622 68.868 0.063 0.000 0.868 256 T HN 0.155 nan 8.240 nan 0.000 0.435 257 T N 2.312 116.942 114.554 0.127 0.000 2.746 257 T HA -0.029 4.322 4.350 0.001 0.000 0.267 257 T C 2.066 176.844 174.700 0.130 0.000 1.039 257 T CA 1.142 63.369 62.100 0.212 0.000 1.142 257 T CB -0.405 68.564 68.868 0.169 0.000 0.866 257 T HN 0.254 nan 8.240 nan 0.000 0.444 258 M N 0.858 120.502 119.600 0.072 0.000 2.108 258 M HA -0.066 4.414 4.480 0.001 0.000 0.261 258 M C 2.680 178.992 176.300 0.020 0.000 1.066 258 M CA 1.782 57.105 55.300 0.039 0.000 1.107 258 M CB -0.631 31.984 32.600 0.025 0.000 1.356 258 M HN 0.416 nan 8.290 nan 0.000 0.406 259 G N -0.766 108.046 108.800 0.020 0.000 2.402 259 G HA2 -0.137 3.823 3.960 0.001 0.000 0.216 259 G HA3 -0.137 3.823 3.960 0.001 0.000 0.216 259 G C 1.423 176.308 174.900 -0.024 0.000 1.162 259 G CA 0.851 45.952 45.100 0.001 0.000 0.777 259 G HN 0.334 nan 8.290 nan 0.000 0.539 260 V N 0.577 120.467 119.914 -0.041 0.000 2.295 260 V HA -0.165 3.955 4.120 0.001 0.000 0.246 260 V C 3.021 179.038 176.094 -0.130 0.000 1.049 260 V CA 1.489 63.705 62.300 -0.141 0.000 1.024 260 V CB -0.497 31.112 31.823 -0.355 0.000 0.648 260 V HN 0.237 nan 8.190 nan 0.000 0.447 261 V N 0.407 120.282 119.914 -0.065 0.000 2.295 261 V HA -0.262 3.858 4.120 0.001 0.000 0.246 261 V C 2.740 178.802 176.094 -0.052 0.000 1.049 261 V CA 2.077 64.352 62.300 -0.043 0.000 1.024 261 V CB -1.186 30.635 31.823 -0.003 0.000 0.648 261 V HN 0.557 nan 8.190 nan 0.000 0.447 262 A N 0.475 123.273 122.820 -0.037 0.000 1.902 262 A HA -0.108 4.213 4.320 0.001 0.000 0.217 262 A C 2.412 179.975 177.584 -0.035 0.000 1.181 262 A CA 2.017 54.035 52.037 -0.032 0.000 0.623 262 A CB -1.216 17.775 19.000 -0.016 0.000 0.818 262 A HN 0.536 nan 8.150 nan 0.000 0.443 263 G N -0.067 108.708 108.800 -0.041 0.000 2.421 263 G HA2 -0.174 3.787 3.960 0.001 0.000 0.216 263 G HA3 -0.174 3.787 3.960 0.001 0.000 0.216 263 G C 1.524 176.393 174.900 -0.051 0.000 1.171 263 G CA 1.125 46.200 45.100 -0.041 0.000 0.775 263 G HN 0.476 nan 8.290 nan 0.000 0.543 264 I N 0.033 120.562 120.570 -0.068 0.000 2.315 264 I HA -0.077 4.094 4.170 0.001 0.000 0.248 264 I C 2.541 178.614 176.117 -0.073 0.000 1.117 264 I CA 0.294 61.550 61.300 -0.073 0.000 1.404 264 I CB -0.139 37.818 38.000 -0.072 0.000 1.071 264 I HN 0.156 nan 8.210 nan 0.000 0.419 265 L N 0.597 121.776 121.223 -0.072 0.000 1.989 265 L HA -0.186 4.155 4.340 0.001 0.000 0.211 265 L C 2.446 179.277 176.870 -0.065 0.000 1.071 265 L CA 1.908 56.701 54.840 -0.078 0.000 0.749 265 L CB -0.588 41.429 42.059 -0.070 0.000 0.890 265 L HN -0.023 nan 8.230 nan 0.000 0.431 266 V N -0.541 119.348 119.914 -0.042 0.000 2.332 266 V HA -0.346 3.775 4.120 0.001 0.000 0.248 266 V C 2.630 178.711 176.094 -0.022 0.000 1.055 266 V CA 1.976 64.262 62.300 -0.022 0.000 1.038 266 V CB -0.678 31.142 31.823 -0.004 0.000 0.651 266 V HN 0.599 nan 8.190 nan 0.000 0.450 267 Q N 0.345 120.128 119.800 -0.028 0.000 2.096 267 Q HA -0.194 4.146 4.340 0.001 0.000 0.204 267 Q C 2.094 178.042 176.000 -0.087 0.000 0.982 267 Q CA 1.981 57.769 55.803 -0.025 0.000 0.850 267 Q CB -0.306 28.413 28.738 -0.031 0.000 0.901 267 Q HN 0.648 nan 8.270 nan 0.000 0.422 268 N N -0.879 117.759 118.700 -0.103 0.000 2.244 268 N HA -0.115 4.625 4.740 0.001 0.000 0.183 268 N C 1.620 177.062 175.510 -0.113 0.000 1.016 268 N CA 1.272 54.239 53.050 -0.138 0.000 0.866 268 N CB 0.116 38.516 38.487 -0.145 0.000 0.980 268 N HN 0.139 nan 8.380 nan 0.000 0.430 269 V N 2.053 121.919 119.914 -0.081 0.000 2.343 269 V HA -0.192 3.929 4.120 0.001 0.000 0.247 269 V C 2.418 178.500 176.094 -0.020 0.000 1.051 269 V CA 1.242 63.517 62.300 -0.042 0.000 1.036 269 V CB -0.436 31.369 31.823 -0.031 0.000 0.654 269 V HN 0.232 nan 8.190 nan 0.000 0.451 270 L N -0.627 120.581 121.223 -0.024 0.000 2.046 270 L HA -0.188 4.153 4.340 0.001 0.000 0.208 270 L C 2.579 179.384 176.870 -0.108 0.000 1.077 270 L CA 1.666 56.524 54.840 0.030 0.000 0.747 270 L CB -0.644 41.520 42.059 0.175 0.000 0.896 270 L HN 0.268 nan 8.230 nan 0.000 0.432 271 K N -0.580 119.578 120.400 -0.404 0.000 2.057 271 K HA -0.189 4.132 4.320 0.001 0.000 0.206 271 K C 2.094 178.484 176.600 -0.350 0.000 1.050 271 K CA 1.443 57.271 56.287 -0.765 0.000 0.935 271 K CB -0.257 31.821 32.500 -0.704 0.000 0.715 271 K HN 0.084 nan 8.250 nan 0.000 0.439 272 F N 1.924 121.678 119.950 -0.326 0.000 2.075 272 F HA -0.187 4.340 4.527 0.001 0.000 0.297 272 F C 1.816 177.453 175.800 -0.273 0.000 1.113 272 F CA 1.470 59.312 58.000 -0.264 0.000 1.218 272 F CB -0.202 38.658 39.000 -0.235 0.000 0.984 272 F HN -0.125 nan 8.300 nan 0.000 0.472 273 L N -0.326 120.718 121.223 -0.299 0.000 2.072 273 L HA -0.154 4.187 4.340 0.001 0.000 0.205 273 L C 2.161 178.732 176.870 -0.497 0.000 1.079 273 L CA 0.975 55.402 54.840 -0.688 0.000 0.752 273 L CB -0.629 40.898 42.059 -0.887 0.000 0.906 273 L HN 0.200 nan 8.230 nan 0.000 0.436 274 L N -1.132 119.996 121.223 -0.158 0.000 2.567 274 L HA 0.084 4.425 4.340 0.001 0.000 0.225 274 L C 0.277 177.229 176.870 0.136 0.000 1.119 274 L CA -0.062 54.840 54.840 0.104 0.000 0.871 274 L CB -0.255 41.999 42.059 0.325 0.000 1.036 274 L HN 0.360 nan 8.230 nan 0.000 0.459 275 N N 1.239 119.923 118.700 -0.027 0.000 2.708 275 N HA -0.207 4.533 4.740 0.001 0.000 0.255 275 N C -0.882 174.694 175.510 0.111 0.000 1.046 275 N CA 0.912 53.940 53.050 -0.035 0.000 0.715 275 N CB -0.813 37.651 38.487 -0.039 0.000 0.895 275 N HN 0.383 nan 8.380 nan 0.000 0.545 276 F N -2.306 117.613 119.950 -0.051 0.000 2.613 276 F HA 0.771 5.299 4.527 0.001 0.000 0.314 276 F C 0.972 176.755 175.800 -0.029 0.000 1.075 276 F CA 0.138 58.119 58.000 -0.032 0.000 0.945 276 F CB 0.886 39.872 39.000 -0.024 0.000 1.310 276 F HN 0.171 nan 8.300 nan 0.000 0.467 277 G N 1.201 110.042 108.800 0.069 0.000 2.578 277 G HA2 0.020 3.981 3.960 0.001 0.000 0.275 277 G HA3 0.020 3.981 3.960 0.001 0.000 0.275 277 G C -0.704 174.135 174.900 -0.102 0.000 1.271 277 G CA -0.094 44.987 45.100 -0.032 0.000 0.941 277 G HN 1.170 nan 8.290 nan 0.000 0.564 278 T N 0.321 114.808 114.554 -0.111 0.000 2.841 278 T HA 0.539 4.890 4.350 0.001 0.000 0.285 278 T C 0.211 174.833 174.700 -0.131 0.000 0.991 278 T CA -0.242 61.804 62.100 -0.090 0.000 0.966 278 T CB 1.868 70.717 68.868 -0.031 0.000 0.962 278 T HN 0.921 nan 8.240 nan 0.000 0.438 279 V N 3.503 123.327 119.914 -0.151 0.000 2.572 279 V HA 0.191 4.312 4.120 0.001 0.000 0.291 279 V C 0.795 176.768 176.094 -0.203 0.000 1.039 279 V CA -0.268 61.918 62.300 -0.189 0.000 1.055 279 V CB 0.819 32.531 31.823 -0.186 0.000 0.969 279 V HN 0.980 nan 8.190 nan 0.000 0.482 280 S N 3.639 119.239 115.700 -0.168 0.000 2.584 280 S HA 0.428 4.898 4.470 0.001 0.000 0.273 280 S C 0.507 175.006 174.600 -0.167 0.000 1.311 280 S CA -0.315 57.833 58.200 -0.087 0.000 1.034 280 S CB 0.813 63.989 63.200 -0.041 0.000 0.939 280 S HN 0.560 nan 8.310 nan 0.000 0.513 281 F N 0.430 120.384 119.950 0.007 0.000 2.317 281 F HA 0.268 4.796 4.527 0.001 0.000 0.290 281 F C 0.487 176.328 175.800 0.068 0.000 1.075 281 F CA 0.393 58.400 58.000 0.012 0.000 1.380 281 F CB 0.245 39.260 39.000 0.025 0.000 1.093 281 F HN 0.600 nan 8.300 nan 0.000 0.524 282 Y N 0.330 120.743 120.300 0.188 0.000 2.386 282 Y HA 0.580 5.130 4.550 0.001 0.000 0.334 282 Y C -1.825 174.146 175.900 0.120 0.000 1.002 282 Y CA -1.764 56.410 58.100 0.124 0.000 1.068 282 Y CB 1.542 40.056 38.460 0.089 0.000 1.203 282 Y HN -0.142 nan 8.280 nan 0.000 0.443 283 L N 6.386 127.296 121.223 -0.520 0.000 2.441 283 L HA 0.862 5.202 4.340 0.001 0.000 0.270 283 L C -0.568 176.062 176.870 -0.400 0.000 0.973 283 L CA -0.135 54.547 54.840 -0.262 0.000 0.842 283 L CB 1.670 43.691 42.059 -0.063 0.000 1.239 283 L HN 0.779 nan 8.230 nan 0.000 0.406 284 G N 2.760 111.456 108.800 -0.174 0.000 2.462 284 G HA2 0.484 4.445 3.960 0.001 0.000 0.319 284 G HA3 0.484 4.445 3.960 0.001 0.000 0.319 284 G C -2.094 172.904 174.900 0.164 0.000 1.171 284 G CA -0.314 44.803 45.100 0.029 0.000 0.920 284 G HN 0.590 nan 8.290 nan 0.000 0.499 285 Y N 1.214 121.482 120.300 -0.053 0.000 2.361 285 Y HA 0.484 5.035 4.550 0.001 0.000 0.328 285 Y C -1.141 174.631 175.900 -0.213 0.000 1.044 285 Y CA -1.923 56.018 58.100 -0.265 0.000 1.085 285 Y CB 1.926 40.297 38.460 -0.148 0.000 1.194 285 Y HN 0.470 nan 8.280 nan 0.000 0.438 286 N N 4.696 123.022 118.700 -0.624 0.000 2.558 286 N HA 0.377 5.118 4.740 0.001 0.000 0.242 286 N C 0.250 175.236 175.510 -0.872 0.000 0.979 286 N CA 0.532 53.235 53.050 -0.579 0.000 0.931 286 N CB 1.757 40.103 38.487 -0.236 0.000 1.122 286 N HN 0.888 nan 8.380 nan 0.000 0.508 287 A N 4.514 126.711 122.820 -1.038 0.000 2.015 287 A HA -0.109 4.212 4.320 0.001 0.000 0.219 287 A C 1.998 179.369 177.584 -0.354 0.000 1.163 287 A CA 0.981 52.554 52.037 -0.773 0.000 0.646 287 A CB -0.196 18.490 19.000 -0.524 0.000 0.806 287 A HN 0.651 nan 8.150 nan 0.000 0.448 288 M N -0.817 118.596 119.600 -0.311 0.000 2.132 288 M HA -0.079 4.401 4.480 0.001 0.000 0.263 288 M C 1.739 177.885 176.300 -0.257 0.000 1.065 288 M CA 1.330 56.499 55.300 -0.218 0.000 1.122 288 M CB -0.999 31.495 32.600 -0.176 0.000 1.365 288 M HN 0.424 nan 8.290 nan 0.000 0.411 289 Q N -0.948 118.619 119.800 -0.389 0.000 2.280 289 Q HA 0.080 4.421 4.340 0.001 0.000 0.228 289 Q C -0.390 175.207 176.000 -0.671 0.000 0.857 289 Q CA 0.074 55.503 55.803 -0.623 0.000 0.939 289 Q CB 0.786 28.932 28.738 -0.986 0.000 1.114 289 Q HN 0.378 nan 8.270 nan 0.000 0.514 290 D N 0.514 120.663 120.400 -0.417 0.000 2.746 290 D HA -0.159 4.481 4.640 0.001 0.000 0.236 290 D C -1.125 175.143 176.300 -0.054 0.000 1.129 290 D CA 0.717 54.622 54.000 -0.159 0.000 0.691 290 D CB -1.253 39.595 40.800 0.079 0.000 1.077 290 D HN 0.100 nan 8.370 nan 0.000 0.432 291 F N -0.304 119.551 119.950 -0.158 0.000 2.404 291 F HA 0.477 5.005 4.527 0.001 0.000 0.339 291 F C 0.848 176.513 175.800 -0.225 0.000 1.105 291 F CA -0.961 57.010 58.000 -0.048 0.000 1.087 291 F CB 0.671 39.654 39.000 -0.028 0.000 1.143 291 F HN -0.210 nan 8.300 nan 0.000 0.491 292 F N 3.494 123.635 119.950 0.319 0.000 2.523 292 F HA 0.328 4.856 4.527 0.001 0.000 0.322 292 F C -2.134 173.771 175.800 0.174 0.000 1.361 292 F CA -2.265 55.872 58.000 0.229 0.000 1.151 292 F CB -0.008 39.096 39.000 0.173 0.000 1.391 292 F HN 0.180 nan 8.300 nan 0.000 0.566 293 P HA 0.091 nan 4.420 nan 0.000 0.265 293 P C -0.017 177.467 177.300 0.306 0.000 1.193 293 P CA 0.314 63.557 63.100 0.238 0.000 0.765 293 P CB 1.617 33.447 31.700 0.215 0.000 0.823 294 T N 2.155 116.859 114.554 0.250 0.000 2.903 294 T HA 0.789 5.140 4.350 0.001 0.000 0.299 294 T C -0.836 173.994 174.700 0.217 0.000 1.093 294 T CA -0.497 61.769 62.100 0.278 0.000 1.002 294 T CB 0.674 69.654 68.868 0.186 0.000 1.127 294 T HN 0.538 nan 8.240 nan 0.000 0.488 295 M N 0.849 120.595 119.600 0.243 0.000 3.069 295 M HA 0.730 5.211 4.480 0.001 0.000 0.274 295 M C -1.342 175.042 176.300 0.141 0.000 1.146 295 M CA -0.798 54.575 55.300 0.123 0.000 0.807 295 M CB 1.146 33.761 32.600 0.024 0.000 1.621 295 M HN 0.522 nan 8.290 nan 0.000 0.521 296 S N 0.289 115.998 115.700 0.016 0.000 2.564 296 S HA 0.904 5.375 4.470 0.001 0.000 0.274 296 S C -1.113 173.377 174.600 -0.185 0.000 1.124 296 S CA -0.730 57.401 58.200 -0.114 0.000 0.869 296 S CB 2.034 65.022 63.200 -0.352 0.000 1.105 296 S HN 1.185 nan 8.310 nan 0.000 0.472 297 M N 1.897 121.357 119.600 -0.234 0.000 2.393 297 M HA 0.503 4.983 4.480 0.001 0.000 0.299 297 M C -1.077 175.098 176.300 -0.207 0.000 1.103 297 M CA -0.502 54.690 55.300 -0.179 0.000 0.910 297 M CB 1.945 34.466 32.600 -0.131 0.000 1.659 297 M HN 0.829 nan 8.290 nan 0.000 0.445 298 K N 3.544 123.849 120.400 -0.157 0.000 2.180 298 K HA 0.380 4.701 4.320 0.001 0.000 0.251 298 K C -2.481 174.064 176.600 -0.091 0.000 1.014 298 K CA -1.114 55.096 56.287 -0.129 0.000 0.913 298 K CB 0.204 32.655 32.500 -0.082 0.000 1.008 298 K HN 0.363 nan 8.250 nan 0.000 0.490 299 P HA 0.016 nan 4.420 nan 0.000 0.274 299 P C -1.067 176.220 177.300 -0.021 0.000 1.237 299 P CA -0.377 62.702 63.100 -0.035 0.000 0.793 299 P CB 0.451 32.139 31.700 -0.019 0.000 0.977 300 N N 2.345 121.038 118.700 -0.010 0.000 2.406 300 N HA 0.138 4.878 4.740 0.001 0.000 0.251 300 N C -1.841 173.673 175.510 0.006 0.000 1.069 300 N CA -2.315 50.730 53.050 -0.007 0.000 0.947 300 N CB 0.157 38.639 38.487 -0.008 0.000 1.111 300 N HN 0.124 nan 8.380 nan 0.000 0.497 301 P HA -0.074 nan 4.420 nan 0.000 0.225 301 P C 0.037 177.347 177.300 0.016 0.000 1.148 301 P CA 1.159 64.268 63.100 0.016 0.000 0.779 301 P CB 0.323 32.032 31.700 0.014 0.000 0.780 302 Q N -1.584 118.223 119.800 0.011 0.000 2.201 302 Q HA 0.115 4.456 4.340 0.001 0.000 0.236 302 Q C 0.222 176.230 176.000 0.014 0.000 0.857 302 Q CA -0.455 55.355 55.803 0.011 0.000 1.025 302 Q CB -0.976 27.766 28.738 0.006 0.000 1.124 302 Q HN 0.162 nan 8.270 nan 0.000 0.473 303 C N 1.968 121.280 119.300 0.019 0.000 2.597 303 C HA -0.035 4.426 4.460 0.001 0.000 0.412 303 C C 1.626 176.634 174.990 0.030 0.000 1.348 303 C CA 0.018 59.051 59.018 0.025 0.000 1.769 303 C CB 0.176 27.938 27.740 0.036 0.000 2.641 303 C HN 0.497 nan 8.230 nan 0.000 0.612 304 D N 1.392 121.811 120.400 0.032 0.000 2.218 304 D HA -0.043 4.598 4.640 0.001 0.000 0.204 304 D C 0.578 176.901 176.300 0.039 0.000 0.976 304 D CA 1.275 55.296 54.000 0.034 0.000 0.853 304 D CB -0.232 40.591 40.800 0.038 0.000 0.939 304 D HN 0.716 nan 8.370 nan 0.000 0.481 305 D N 0.375 120.806 120.400 0.051 0.000 2.325 305 D HA 0.014 4.655 4.640 0.001 0.000 0.251 305 D C 1.350 177.679 176.300 0.049 0.000 1.196 305 D CA -0.225 53.808 54.000 0.055 0.000 0.866 305 D CB 0.732 41.579 40.800 0.078 0.000 1.101 305 D HN 0.143 nan 8.370 nan 0.000 0.476 306 R N 3.351 123.875 120.500 0.040 0.000 2.096 306 R HA -0.112 4.229 4.340 0.001 0.000 0.235 306 R C 1.163 177.490 176.300 0.045 0.000 1.127 306 R CA 0.709 56.831 56.100 0.037 0.000 0.968 306 R CB -0.230 30.087 30.300 0.029 0.000 0.861 306 R HN 0.311 nan 8.270 nan 0.000 0.440 307 N N 1.048 119.780 118.700 0.053 0.000 2.270 307 N HA -0.132 4.609 4.740 0.001 0.000 0.181 307 N C 1.935 177.487 175.510 0.069 0.000 1.016 307 N CA 1.275 54.361 53.050 0.060 0.000 0.870 307 N CB -0.398 38.128 38.487 0.066 0.000 0.979 307 N HN 0.295 nan 8.380 nan 0.000 0.431 308 C N 1.958 121.304 119.300 0.076 0.000 2.413 308 C HA -0.028 4.432 4.460 0.001 0.000 0.276 308 C C 2.729 177.758 174.990 0.066 0.000 1.236 308 C CA 0.771 59.837 59.018 0.080 0.000 1.735 308 C CB -0.830 26.962 27.740 0.087 0.000 2.031 308 C HN 0.389 nan 8.230 nan 0.000 0.474 309 R N 0.643 121.176 120.500 0.056 0.000 2.083 309 R HA -0.103 4.238 4.340 0.001 0.000 0.237 309 R C 2.639 178.971 176.300 0.054 0.000 1.137 309 R CA 2.357 58.486 56.100 0.050 0.000 0.951 309 R CB -0.490 29.834 30.300 0.040 0.000 0.851 309 R HN 0.662 nan 8.270 nan 0.000 0.434 310 K N 0.878 121.310 120.400 0.053 0.000 2.032 310 K HA -0.239 4.082 4.320 0.001 0.000 0.209 310 K C 1.942 178.582 176.600 0.067 0.000 1.048 310 K CA 1.855 58.174 56.287 0.054 0.000 0.927 310 K CB -0.729 31.800 32.500 0.048 0.000 0.712 310 K HN 0.128 nan 8.250 nan 0.000 0.441 311 Q N 0.285 120.130 119.800 0.075 0.000 2.124 311 Q HA -0.107 4.233 4.340 0.001 0.000 0.202 311 Q C 2.372 178.442 176.000 0.117 0.000 0.977 311 Q CA 1.956 57.815 55.803 0.092 0.000 0.850 311 Q CB -0.083 28.708 28.738 0.088 0.000 0.901 311 Q HN 0.803 nan 8.270 nan 0.000 0.429 312 Q N -0.818 119.043 119.800 0.101 0.000 2.050 312 Q HA -0.213 4.128 4.340 0.001 0.000 0.202 312 Q C 2.239 178.322 176.000 0.139 0.000 0.980 312 Q CA 1.884 57.761 55.803 0.124 0.000 0.840 312 Q CB -0.258 28.530 28.738 0.084 0.000 0.898 312 Q HN 0.627 nan 8.270 nan 0.000 0.424 313 E N 1.632 121.888 120.200 0.094 0.000 2.058 313 E HA -0.243 4.108 4.350 0.001 0.000 0.194 313 E C 1.739 178.384 176.600 0.075 0.000 0.997 313 E CA 1.446 57.889 56.400 0.072 0.000 0.801 313 E CB -0.629 29.102 29.700 0.051 0.000 0.746 313 E HN 0.333 nan 8.360 nan 0.000 0.450 314 E N -0.839 119.415 120.200 0.089 0.000 2.058 314 E HA -0.155 4.196 4.350 0.001 0.000 0.194 314 E C 2.031 178.698 176.600 0.112 0.000 0.997 314 E CA 1.522 57.975 56.400 0.088 0.000 0.801 314 E CB -0.438 29.318 29.700 0.094 0.000 0.746 314 E HN 0.735 nan 8.360 nan 0.000 0.450 315 Y N 1.817 122.138 120.300 0.035 0.000 2.200 315 Y HA -0.172 4.379 4.550 0.001 0.000 0.290 315 Y C 2.150 178.066 175.900 0.028 0.000 1.137 315 Y CA 1.728 59.850 58.100 0.036 0.000 1.163 315 Y CB 0.007 38.493 38.460 0.043 0.000 0.988 315 Y HN -0.099 nan 8.280 nan 0.000 0.518 316 K N -0.265 120.149 120.400 0.024 0.000 2.097 316 K HA -0.192 4.129 4.320 0.001 0.000 0.206 316 K C 2.397 178.938 176.600 -0.098 0.000 1.049 316 K CA 1.520 57.767 56.287 -0.066 0.000 0.933 316 K CB -0.189 32.327 32.500 0.027 0.000 0.717 316 K HN 0.015 nan 8.250 nan 0.000 0.442 317 K N 1.136 121.507 120.400 -0.050 0.000 2.147 317 K HA -0.125 4.196 4.320 0.001 0.000 0.205 317 K C 2.155 178.714 176.600 -0.068 0.000 1.049 317 K CA 1.389 57.651 56.287 -0.041 0.000 0.936 317 K CB -0.040 32.455 32.500 -0.008 0.000 0.722 317 K HN 0.076 nan 8.250 nan 0.000 0.446 318 K N -0.411 119.925 120.400 -0.106 0.000 2.228 318 K HA 0.129 4.449 4.320 0.001 0.000 0.202 318 K C 2.115 178.620 176.600 -0.157 0.000 1.051 318 K CA 1.045 57.266 56.287 -0.111 0.000 0.960 318 K CB -0.410 32.038 32.500 -0.087 0.000 0.743 318 K HN 0.332 nan 8.250 nan 0.000 0.458 319 V N 0.791 120.552 119.914 -0.255 0.000 2.427 319 V HA 0.005 4.125 4.120 0.001 0.000 0.248 319 V C 1.427 177.449 176.094 -0.121 0.000 1.051 319 V CA 1.489 63.649 62.300 -0.234 0.000 1.048 319 V CB -0.573 31.055 31.823 -0.325 0.000 0.666 319 V HN 0.529 nan 8.190 nan 0.000 0.456 320 A N 0.000 122.763 122.820 -0.096 0.000 2.254 320 A HA 0.000 4.321 4.320 0.001 0.000 0.244 320 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 320 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 320 A HN 0.000 nan 8.150 nan 0.000 0.486