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 2b3l_1_A DATA FIRST_RESID 89 DATA SEQUENCE PYRYTGKLRP HYPLMPTRPV PSYIQRPDYA DHPLGMSESE QALKGTSQIK DATA SEQUENCE LLSSEDIEGM RLVCRLAREV LDVAAGMIKP GVTTEEIDHA VHLACIARNC DATA SEQUENCE YPSPLNYYNF PKSCCTSVNE VICHGIPDRR PLQEGDIVNV DITLYRNGYH DATA SEQUENCE GDLNETFFVG EVDDGARKLV QTTYECLMQA IDAVKPGVRY RELGNIIQKH DATA SEQUENCE AQANGFSVVR SYCGHGIHKL FHTAPNVPHY AKNKAVGVMK SGHVFTIEPM DATA SEQUENCE ICEGGWQDET WPDGWTAVTR DGKRSAQFEH TLLVTDTGCE ILTRRLDSAR DATA SEQUENCE PHFMS 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 89 P HA 0.000 nan 4.420 nan 0.000 0.216 89 P C 0.000 177.301 177.300 0.001 0.000 1.155 89 P CA 0.000 63.103 63.100 0.005 0.000 0.800 89 P CB 0.000 31.704 31.700 0.007 0.000 0.726 90 Y N 3.400 123.628 120.300 -0.119 0.000 2.526 90 Y HA 0.241 4.791 4.550 -0.000 0.000 0.330 90 Y C 0.853 176.602 175.900 -0.253 0.000 1.156 90 Y CA -0.382 57.587 58.100 -0.219 0.000 1.419 90 Y CB 0.531 38.772 38.460 -0.366 0.000 1.250 90 Y HN -0.124 nan 8.280 nan 0.000 0.540 91 R N 6.661 126.628 120.500 -0.890 0.000 2.207 91 R HA 0.231 4.570 4.340 -0.001 0.000 0.334 91 R C -1.447 174.236 176.300 -1.029 0.000 1.013 91 R CA -0.463 55.227 56.100 -0.684 0.000 0.858 91 R CB 0.158 30.236 30.300 -0.370 0.000 1.094 91 R HN 0.732 nan 8.270 nan 0.000 0.457 92 Y N 1.760 121.768 120.300 -0.487 0.000 2.480 92 Y HA -0.049 4.500 4.550 -0.001 0.000 0.338 92 Y C 1.962 177.805 175.900 -0.095 0.000 1.220 92 Y CA 0.793 58.759 58.100 -0.223 0.000 1.430 92 Y CB 1.432 39.844 38.460 -0.079 0.000 1.311 92 Y HN 0.722 nan 8.280 nan 0.000 0.575 93 T N -1.776 112.911 114.554 0.221 0.000 3.057 93 T HA 0.384 4.734 4.350 -0.001 0.000 0.254 93 T C 0.760 175.546 174.700 0.144 0.000 1.094 93 T CA 0.499 62.681 62.100 0.135 0.000 1.088 93 T CB -0.160 68.802 68.868 0.157 0.000 0.934 93 T HN 0.767 nan 8.240 nan 0.000 0.497 94 G N 0.356 109.281 108.800 0.207 0.000 2.976 94 G HA2 0.464 4.424 3.960 -0.001 0.000 0.276 94 G HA3 0.464 4.424 3.960 -0.001 0.000 0.276 94 G C -0.091 174.887 174.900 0.130 0.000 1.207 94 G CA -0.681 44.509 45.100 0.149 0.000 0.803 94 G HN 0.070 nan 8.290 nan 0.000 0.572 95 K N -0.946 119.514 120.400 0.100 0.000 2.314 95 K HA 0.208 4.527 4.320 -0.001 0.000 0.198 95 K C 0.696 177.328 176.600 0.054 0.000 1.045 95 K CA -0.201 56.120 56.287 0.056 0.000 0.988 95 K CB 0.069 32.596 32.500 0.044 0.000 0.783 95 K HN 0.155 nan 8.250 nan 0.000 0.484 96 L N 1.837 123.143 121.223 0.138 0.000 2.461 96 L HA 0.047 4.386 4.340 -0.001 0.000 0.272 96 L C -0.222 176.676 176.870 0.046 0.000 1.197 96 L CA 0.600 55.547 54.840 0.179 0.000 0.836 96 L CB 0.407 42.658 42.059 0.319 0.000 1.105 96 L HN 0.009 nan 8.230 nan 0.000 0.477 97 R N 3.916 124.393 120.500 -0.039 0.000 2.771 97 R HA 0.535 4.874 4.340 -0.001 0.000 0.274 97 R C -2.631 173.615 176.300 -0.090 0.000 0.987 97 R CA -1.951 53.874 56.100 -0.459 0.000 0.908 97 R CB 1.231 31.176 30.300 -0.592 0.000 1.213 97 R HN 0.406 nan 8.270 nan 0.000 0.468 98 P HA 0.158 nan 4.420 nan 0.000 0.271 98 P C -0.780 176.305 177.300 -0.358 0.000 1.218 98 P CA -0.177 62.785 63.100 -0.231 0.000 0.780 98 P CB 0.479 31.765 31.700 -0.691 0.000 0.901 99 H N 1.420 120.271 119.070 -0.364 0.000 2.697 99 H HA 0.366 4.922 4.556 -0.001 0.000 0.270 99 H C -0.221 175.055 175.328 -0.087 0.000 1.188 99 H CA -0.082 55.841 56.048 -0.209 0.000 1.322 99 H CB -0.325 29.392 29.762 -0.075 0.000 1.405 99 H HN 0.268 nan 8.280 nan 0.000 0.502 100 Y N 2.140 122.478 120.300 0.064 0.000 2.458 100 Y HA 0.375 4.925 4.550 -0.001 0.000 0.322 100 Y C -1.522 174.389 175.900 0.019 0.000 1.259 100 Y CA -2.912 55.212 58.100 0.040 0.000 1.302 100 Y CB 0.055 38.527 38.460 0.020 0.000 1.314 100 Y HN 0.477 nan 8.280 nan 0.000 0.509 101 P HA 0.294 nan 4.420 nan 0.000 0.276 101 P C -0.998 176.383 177.300 0.135 0.000 1.252 101 P CA -0.376 62.809 63.100 0.141 0.000 0.802 101 P CB 1.059 32.783 31.700 0.041 0.000 1.035 102 L N 1.044 122.306 121.223 0.064 0.000 2.375 102 L HA 0.307 4.647 4.340 -0.001 0.000 0.271 102 L C 1.298 178.159 176.870 -0.016 0.000 1.107 102 L CA -0.784 54.078 54.840 0.037 0.000 0.806 102 L CB 0.319 42.375 42.059 -0.004 0.000 1.146 102 L HN 0.315 nan 8.230 nan 0.000 0.447 103 M N 2.426 122.008 119.600 -0.029 0.000 2.252 103 M HA 0.101 4.581 4.480 -0.001 0.000 0.329 103 M C -1.981 174.271 176.300 -0.080 0.000 1.101 103 M CA -1.242 54.021 55.300 -0.062 0.000 1.117 103 M CB -0.209 32.334 32.600 -0.095 0.000 1.563 103 M HN 0.269 nan 8.290 nan 0.000 0.445 104 P HA -0.040 nan 4.420 nan 0.000 0.266 104 P C -0.225 177.014 177.300 -0.102 0.000 1.193 104 P CA 0.147 63.201 63.100 -0.077 0.000 0.770 104 P CB 0.269 31.930 31.700 -0.063 0.000 0.836 105 T N 2.986 117.489 114.554 -0.086 0.000 2.934 105 T HA 0.017 4.366 4.350 -0.001 0.000 0.306 105 T C 0.234 174.861 174.700 -0.123 0.000 1.042 105 T CA -0.135 61.907 62.100 -0.097 0.000 1.145 105 T CB -0.152 68.687 68.868 -0.048 0.000 0.982 105 T HN 0.210 nan 8.240 nan 0.000 0.544 106 R N 5.831 126.206 120.500 -0.208 0.000 2.265 106 R HA 0.346 4.685 4.340 -0.001 0.000 0.314 106 R C -2.120 174.118 176.300 -0.103 0.000 1.053 106 R CA -1.682 54.240 56.100 -0.297 0.000 0.931 106 R CB 0.680 30.498 30.300 -0.804 0.000 1.024 106 R HN 0.559 nan 8.270 nan 0.000 0.457 107 P HA 0.105 nan 4.420 nan 0.000 0.277 107 P C -0.625 176.780 177.300 0.175 0.000 1.240 107 P CA -0.395 62.752 63.100 0.078 0.000 0.798 107 P CB 0.935 32.661 31.700 0.044 0.000 0.979 108 V N 3.857 123.832 119.914 0.102 0.000 2.370 108 V HA 0.267 4.387 4.120 -0.001 0.000 0.283 108 V C -1.968 174.088 176.094 -0.064 0.000 1.023 108 V CA -1.768 60.532 62.300 -0.000 0.000 0.857 108 V CB 0.706 32.519 31.823 -0.018 0.000 0.985 108 V HN 0.559 nan 8.190 nan 0.000 0.443 109 P HA 0.048 nan 4.420 nan 0.000 0.266 109 P C 0.938 178.056 177.300 -0.303 0.000 1.193 109 P CA 0.095 63.036 63.100 -0.266 0.000 0.770 109 P CB 0.503 31.879 31.700 -0.539 0.000 0.836 110 S N 1.017 116.644 115.700 -0.123 0.000 2.515 110 S HA -0.183 4.286 4.470 -0.001 0.000 0.231 110 S C 1.594 176.183 174.600 -0.018 0.000 0.987 110 S CA 0.544 58.717 58.200 -0.045 0.000 0.936 110 S CB -1.263 61.949 63.200 0.020 0.000 0.766 110 S HN 0.596 nan 8.310 nan 0.000 0.528 111 Y N 1.077 121.398 120.300 0.036 0.000 2.571 111 Y HA 0.402 4.952 4.550 -0.001 0.000 0.294 111 Y C 0.609 176.528 175.900 0.033 0.000 1.141 111 Y CA -1.040 57.076 58.100 0.027 0.000 1.308 111 Y CB -0.557 37.915 38.460 0.020 0.000 1.002 111 Y HN 0.135 nan 8.280 nan 0.000 0.551 112 I N 3.596 124.061 120.570 -0.175 0.000 2.396 112 I HA 0.040 4.209 4.170 -0.001 0.000 0.289 112 I C 0.421 176.562 176.117 0.039 0.000 1.056 112 I CA -0.536 60.739 61.300 -0.042 0.000 1.365 112 I CB 0.645 38.580 38.000 -0.110 0.000 1.407 112 I HN 0.369 nan 8.210 nan 0.000 0.509 113 Q N 7.533 127.370 119.800 0.063 0.000 2.337 113 Q HA 0.154 4.494 4.340 -0.001 0.000 0.270 113 Q C -0.816 175.226 176.000 0.070 0.000 1.002 113 Q CA -0.012 55.822 55.803 0.051 0.000 0.888 113 Q CB 0.794 29.547 28.738 0.026 0.000 1.222 113 Q HN 0.524 nan 8.270 nan 0.000 0.400 114 R N 4.246 124.710 120.500 -0.060 0.000 2.604 114 R HA 0.529 4.868 4.340 -0.001 0.000 0.287 114 R C -2.235 173.762 176.300 -0.504 0.000 0.970 114 R CA -2.006 53.852 56.100 -0.405 0.000 0.946 114 R CB 1.190 31.256 30.300 -0.391 0.000 1.127 114 R HN 0.616 nan 8.270 nan 0.000 0.473 115 P HA 0.016 nan 4.420 nan 0.000 0.274 115 P C -0.398 176.438 177.300 -0.775 0.000 1.256 115 P CA -0.314 62.082 63.100 -1.175 0.000 0.795 115 P CB 0.638 31.331 31.700 -1.679 0.000 1.038 116 D N 0.714 120.851 120.400 -0.439 0.000 2.149 116 D HA -0.263 4.376 4.640 -0.001 0.000 0.198 116 D C 1.645 177.854 176.300 -0.152 0.000 0.990 116 D CA 1.892 55.780 54.000 -0.186 0.000 0.839 116 D CB -1.637 39.153 40.800 -0.016 0.000 0.948 116 D HN 0.579 nan 8.370 nan 0.000 0.460 117 Y N -0.901 119.377 120.300 -0.036 0.000 2.561 117 Y HA 0.503 5.052 4.550 -0.001 0.000 0.291 117 Y C 2.350 178.262 175.900 0.020 0.000 1.141 117 Y CA 0.013 58.110 58.100 -0.006 0.000 1.303 117 Y CB -0.814 37.656 38.460 0.017 0.000 1.015 117 Y HN 0.067 nan 8.280 nan 0.000 0.547 118 A N 0.803 123.414 122.820 -0.349 0.000 1.978 118 A HA -0.162 4.158 4.320 -0.001 0.000 0.220 118 A C 1.535 179.122 177.584 0.005 0.000 1.170 118 A CA 1.945 53.877 52.037 -0.174 0.000 0.636 118 A CB -0.508 18.193 19.000 -0.499 0.000 0.810 118 A HN 0.547 nan 8.150 nan 0.000 0.448 119 D N -2.127 118.264 120.400 -0.015 0.000 2.431 119 D HA 0.063 4.702 4.640 -0.001 0.000 0.213 119 D C -0.084 176.241 176.300 0.041 0.000 1.130 119 D CA -0.177 53.832 54.000 0.015 0.000 0.834 119 D CB -0.083 40.704 40.800 -0.022 0.000 0.985 119 D HN 0.510 nan 8.370 nan 0.000 0.504 120 H N 2.442 121.508 119.070 -0.007 0.000 2.683 120 H HA 0.071 4.627 4.556 -0.001 0.000 0.339 120 H C -1.485 173.834 175.328 -0.015 0.000 1.081 120 H CA -1.160 54.879 56.048 -0.017 0.000 1.432 120 H CB 2.023 31.768 29.762 -0.029 0.000 1.462 120 H HN -0.176 nan 8.280 nan 0.000 0.557 121 P HA -0.100 nan 4.420 nan 0.000 0.218 121 P C 1.159 178.505 177.300 0.077 0.000 1.149 121 P CA 1.051 64.116 63.100 -0.058 0.000 0.817 121 P CB 0.419 32.033 31.700 -0.143 0.000 0.785 122 L N -2.168 119.204 121.223 0.249 0.000 2.728 122 L HA 0.370 4.709 4.340 -0.001 0.000 0.238 122 L C 1.216 178.077 176.870 -0.015 0.000 1.143 122 L CA 0.353 55.276 54.840 0.139 0.000 0.937 122 L CB -0.672 41.452 42.059 0.107 0.000 1.225 122 L HN 0.068 nan 8.230 nan 0.000 0.507 123 G N 0.945 109.789 108.800 0.073 0.000 2.179 123 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.257 123 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.257 123 G C 0.243 174.739 174.900 -0.674 0.000 1.010 123 G CA 0.150 45.191 45.100 -0.099 0.000 0.736 123 G HN 0.297 nan 8.290 nan 0.000 0.513 124 M N 0.530 119.550 119.600 -0.967 0.000 2.242 124 M HA 0.416 4.895 4.480 -0.001 0.000 0.344 124 M C 0.854 176.802 176.300 -0.586 0.000 1.140 124 M CA 0.040 54.623 55.300 -1.196 0.000 1.160 124 M CB 1.538 33.467 32.600 -1.118 0.000 1.491 124 M HN 0.174 nan 8.290 nan 0.000 0.459 125 S N 1.637 117.194 115.700 -0.238 0.000 2.461 125 S HA 0.167 4.637 4.470 -0.001 0.000 0.322 125 S C 0.921 175.549 174.600 0.048 0.000 1.063 125 S CA -0.703 57.555 58.200 0.097 0.000 1.120 125 S CB 0.444 63.855 63.200 0.351 0.000 0.968 125 S HN 0.686 nan 8.310 nan 0.000 0.467 126 E N 3.085 123.309 120.200 0.039 0.000 2.209 126 E HA -0.089 4.260 4.350 -0.001 0.000 0.196 126 E C 1.776 178.421 176.600 0.076 0.000 0.993 126 E CA 0.922 57.351 56.400 0.049 0.000 0.819 126 E CB -0.201 29.537 29.700 0.063 0.000 0.745 126 E HN 0.663 nan 8.360 nan 0.000 0.477 127 S N 1.244 117.008 115.700 0.108 0.000 2.353 127 S HA -0.171 4.299 4.470 -0.001 0.000 0.222 127 S C 1.888 176.560 174.600 0.121 0.000 1.035 127 S CA 1.218 59.490 58.200 0.120 0.000 1.025 127 S CB -0.157 63.138 63.200 0.158 0.000 0.902 127 S HN 0.346 nan 8.310 nan 0.000 0.440 128 E N 0.617 120.905 120.200 0.147 0.000 2.106 128 E HA -0.123 4.227 4.350 -0.001 0.000 0.192 128 E C 2.425 179.078 176.600 0.087 0.000 0.984 128 E CA 0.747 57.226 56.400 0.131 0.000 0.806 128 E CB -0.064 29.742 29.700 0.177 0.000 0.750 128 E HN 0.375 nan 8.360 nan 0.000 0.458 129 Q N 0.254 120.099 119.800 0.075 0.000 2.050 129 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 129 Q C 2.267 178.293 176.000 0.044 0.000 0.980 129 Q CA 1.482 57.313 55.803 0.047 0.000 0.840 129 Q CB -0.466 28.289 28.738 0.028 0.000 0.898 129 Q HN 0.265 nan 8.270 nan 0.000 0.424 130 A N 0.706 123.557 122.820 0.052 0.000 1.933 130 A HA -0.099 4.221 4.320 -0.001 0.000 0.218 130 A C 1.988 179.599 177.584 0.045 0.000 1.175 130 A CA 1.015 53.079 52.037 0.046 0.000 0.628 130 A CB -0.498 18.532 19.000 0.050 0.000 0.814 130 A HN 0.319 nan 8.150 nan 0.000 0.444 131 L N -0.530 120.725 121.223 0.054 0.000 2.611 131 L HA 0.073 4.412 4.340 -0.001 0.000 0.229 131 L C 0.684 177.575 176.870 0.034 0.000 1.137 131 L CA -0.200 54.669 54.840 0.049 0.000 0.901 131 L CB -0.288 41.811 42.059 0.067 0.000 1.098 131 L HN 0.334 nan 8.230 nan 0.000 0.456 132 K N 0.962 121.380 120.400 0.030 0.000 2.453 132 K HA 0.152 4.472 4.320 -0.001 0.000 0.280 132 K C 1.025 177.627 176.600 0.003 0.000 1.045 132 K CA 1.192 57.487 56.287 0.014 0.000 1.059 132 K CB 0.128 32.635 32.500 0.012 0.000 0.901 132 K HN 0.215 nan 8.250 nan 0.000 0.475 133 G N 2.341 111.138 108.800 -0.006 0.000 2.195 133 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.224 133 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.224 133 G C 0.127 175.022 174.900 -0.009 0.000 0.990 133 G CA 0.143 45.236 45.100 -0.012 0.000 0.639 133 G HN 1.007 nan 8.290 nan 0.000 0.514 134 T N -1.636 112.917 114.554 -0.002 0.000 2.904 134 T HA 0.668 5.018 4.350 -0.001 0.000 0.290 134 T C 1.091 175.782 174.700 -0.016 0.000 1.018 134 T CA 0.777 62.876 62.100 -0.001 0.000 1.075 134 T CB 1.952 70.828 68.868 0.013 0.000 0.986 134 T HN 0.245 nan 8.240 nan 0.000 0.523 135 S N 0.315 116.004 115.700 -0.018 0.000 2.502 135 S HA 0.125 4.595 4.470 -0.001 0.000 0.215 135 S C 0.885 175.464 174.600 -0.035 0.000 1.009 135 S CA -0.188 57.992 58.200 -0.034 0.000 0.908 135 S CB -0.091 63.094 63.200 -0.025 0.000 0.801 135 S HN 0.659 nan 8.310 nan 0.000 0.505 136 Q N 1.205 120.998 119.800 -0.012 0.000 2.337 136 Q HA 0.223 4.562 4.340 -0.001 0.000 0.270 136 Q C -0.609 175.377 176.000 -0.022 0.000 1.002 136 Q CA 0.599 56.400 55.803 -0.002 0.000 0.888 136 Q CB 0.736 29.486 28.738 0.020 0.000 1.222 136 Q HN 0.429 nan 8.270 nan 0.000 0.400 137 I N 2.367 122.905 120.570 -0.053 0.000 2.377 137 I HA 0.226 4.396 4.170 -0.001 0.000 0.293 137 I C 0.534 176.632 176.117 -0.033 0.000 0.987 137 I CA -0.599 60.623 61.300 -0.132 0.000 1.185 137 I CB 1.363 39.073 38.000 -0.484 0.000 1.341 137 I HN 0.314 nan 8.210 nan 0.000 0.455 138 K N 6.610 127.023 120.400 0.022 0.000 2.448 138 K HA 0.227 4.546 4.320 -0.001 0.000 0.278 138 K C -0.916 175.737 176.600 0.089 0.000 1.009 138 K CA -0.154 56.139 56.287 0.010 0.000 0.995 138 K CB 0.528 32.924 32.500 -0.174 0.000 0.917 138 K HN 0.564 nan 8.250 nan 0.000 0.481 139 L N 5.982 127.268 121.223 0.104 0.000 2.259 139 L HA 0.189 4.528 4.340 -0.001 0.000 0.288 139 L C -0.357 176.552 176.870 0.064 0.000 1.051 139 L CA -1.030 53.895 54.840 0.141 0.000 0.824 139 L CB 0.649 42.775 42.059 0.113 0.000 1.206 139 L HN 0.531 nan 8.230 nan 0.000 0.429 140 L N 3.029 124.290 121.223 0.064 0.000 2.490 140 L HA 0.055 4.394 4.340 -0.001 0.000 0.274 140 L C 0.990 177.876 176.870 0.027 0.000 1.201 140 L CA 0.692 55.548 54.840 0.027 0.000 0.869 140 L CB 0.990 43.070 42.059 0.035 0.000 1.123 140 L HN 0.724 nan 8.230 nan 0.000 0.484 141 S N 1.507 117.222 115.700 0.024 0.000 2.617 141 S HA 0.159 4.628 4.470 -0.001 0.000 0.259 141 S C 1.344 175.947 174.600 0.005 0.000 1.301 141 S CA -0.069 58.143 58.200 0.020 0.000 0.984 141 S CB 0.695 63.913 63.200 0.029 0.000 0.954 141 S HN 0.564 nan 8.310 nan 0.000 0.572 142 S N 0.523 116.223 115.700 0.001 0.000 2.370 142 S HA -0.174 4.295 4.470 -0.001 0.000 0.226 142 S C 1.898 176.482 174.600 -0.027 0.000 1.033 142 S CA 1.583 59.776 58.200 -0.013 0.000 1.011 142 S CB -0.723 62.472 63.200 -0.008 0.000 0.852 142 S HN 0.898 nan 8.310 nan 0.000 0.457 143 E N 1.130 121.326 120.200 -0.007 0.000 2.077 143 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 143 E C 1.173 177.735 176.600 -0.064 0.000 0.989 143 E CA 1.502 57.897 56.400 -0.009 0.000 0.800 143 E CB -0.206 29.517 29.700 0.040 0.000 0.746 143 E HN 0.323 nan 8.360 nan 0.000 0.452 144 D N 0.868 121.254 120.400 -0.024 0.000 2.123 144 D HA -0.167 4.472 4.640 -0.001 0.000 0.196 144 D C 2.142 178.268 176.300 -0.289 0.000 0.992 144 D CA 1.236 55.169 54.000 -0.112 0.000 0.833 144 D CB -0.232 40.609 40.800 0.069 0.000 0.954 144 D HN 0.357 nan 8.370 nan 0.000 0.455 145 I N 0.820 121.306 120.570 -0.140 0.000 2.226 145 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 145 I C 2.475 178.494 176.117 -0.163 0.000 1.100 145 I CA 0.983 62.211 61.300 -0.120 0.000 1.374 145 I CB -0.148 37.817 38.000 -0.057 0.000 1.057 145 I HN -0.020 nan 8.210 nan 0.000 0.413 146 E N 0.823 120.929 120.200 -0.157 0.000 2.077 146 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 146 E C 2.256 178.716 176.600 -0.233 0.000 0.989 146 E CA 1.297 57.607 56.400 -0.149 0.000 0.800 146 E CB -0.190 29.448 29.700 -0.103 0.000 0.746 146 E HN 0.533 nan 8.360 nan 0.000 0.452 147 G N 0.499 109.036 108.800 -0.439 0.000 2.408 147 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.217 147 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.217 147 G C 1.466 176.032 174.900 -0.556 0.000 1.150 147 G CA 0.601 45.300 45.100 -0.670 0.000 0.776 147 G HN 0.144 nan 8.290 nan 0.000 0.542 148 M N 0.201 119.488 119.600 -0.521 0.000 2.200 148 M HA 0.113 4.592 4.480 -0.001 0.000 0.265 148 M C 2.569 178.805 176.300 -0.107 0.000 1.066 148 M CA 0.833 56.009 55.300 -0.205 0.000 1.127 148 M CB -0.925 31.611 32.600 -0.107 0.000 1.379 148 M HN 0.191 nan 8.290 nan 0.000 0.420 149 R N -0.085 120.344 120.500 -0.118 0.000 2.091 149 R HA -0.181 4.159 4.340 -0.001 0.000 0.238 149 R C 2.162 178.428 176.300 -0.056 0.000 1.136 149 R CA 1.241 57.299 56.100 -0.071 0.000 0.959 149 R CB -0.638 29.622 30.300 -0.068 0.000 0.856 149 R HN 0.214 nan 8.270 nan 0.000 0.437 150 L N 0.244 121.422 121.223 -0.076 0.000 2.005 150 L HA -0.093 4.247 4.340 -0.001 0.000 0.207 150 L C 2.117 178.970 176.870 -0.027 0.000 1.072 150 L CA 1.515 56.326 54.840 -0.049 0.000 0.744 150 L CB -0.607 41.418 42.059 -0.057 0.000 0.895 150 L HN -0.023 nan 8.230 nan 0.000 0.433 151 V N -1.005 118.893 119.914 -0.028 0.000 2.515 151 V HA -0.289 3.830 4.120 -0.001 0.000 0.250 151 V C 2.452 178.560 176.094 0.024 0.000 1.058 151 V CA 2.036 64.338 62.300 0.004 0.000 1.064 151 V CB -0.201 31.635 31.823 0.022 0.000 0.675 151 V HN 0.736 nan 8.190 nan 0.000 0.461 152 C N -0.193 119.120 119.300 0.022 0.000 2.450 152 C HA -0.039 4.420 4.460 -0.001 0.000 0.279 152 C C 2.740 177.754 174.990 0.039 0.000 1.335 152 C CA 1.243 60.285 59.018 0.040 0.000 1.749 152 C CB -1.260 26.500 27.740 0.034 0.000 1.963 152 C HN 0.659 nan 8.230 nan 0.000 0.501 153 R N 0.822 121.334 120.500 0.020 0.000 2.081 153 R HA -0.076 4.264 4.340 -0.001 0.000 0.235 153 R C 2.002 178.321 176.300 0.031 0.000 1.131 153 R CA 1.448 57.561 56.100 0.023 0.000 0.960 153 R CB -0.298 30.005 30.300 0.006 0.000 0.856 153 R HN 0.473 nan 8.270 nan 0.000 0.436 154 L N 0.263 121.500 121.223 0.024 0.000 2.093 154 L HA -0.071 4.269 4.340 -0.001 0.000 0.208 154 L C 2.722 179.616 176.870 0.039 0.000 1.085 154 L CA 1.108 55.964 54.840 0.027 0.000 0.755 154 L CB -0.554 41.516 42.059 0.017 0.000 0.904 154 L HN 0.335 nan 8.230 nan 0.000 0.435 155 A N 0.511 123.360 122.820 0.048 0.000 1.902 155 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 155 A C 2.342 179.972 177.584 0.076 0.000 1.181 155 A CA 1.856 53.929 52.037 0.061 0.000 0.623 155 A CB -0.474 18.568 19.000 0.069 0.000 0.818 155 A HN 0.327 nan 8.150 nan 0.000 0.443 156 R N 0.605 121.156 120.500 0.085 0.000 2.091 156 R HA -0.141 4.198 4.340 -0.001 0.000 0.238 156 R C 1.773 178.134 176.300 0.103 0.000 1.136 156 R CA 2.237 58.403 56.100 0.110 0.000 0.959 156 R CB -0.811 29.555 30.300 0.109 0.000 0.856 156 R HN 0.676 nan 8.270 nan 0.000 0.437 157 E N -0.518 119.725 120.200 0.072 0.000 2.085 157 E HA -0.163 4.187 4.350 -0.001 0.000 0.194 157 E C 1.876 178.508 176.600 0.052 0.000 0.994 157 E CA 1.706 58.141 56.400 0.058 0.000 0.801 157 E CB -0.041 29.682 29.700 0.038 0.000 0.743 157 E HN 0.185 nan 8.360 nan 0.000 0.453 158 V N 1.732 121.676 119.914 0.049 0.000 2.453 158 V HA -0.185 3.935 4.120 -0.001 0.000 0.247 158 V C 2.217 178.339 176.094 0.048 0.000 1.048 158 V CA 0.938 63.261 62.300 0.038 0.000 1.049 158 V CB -0.350 31.493 31.823 0.034 0.000 0.672 158 V HN 0.353 nan 8.190 nan 0.000 0.457 159 L N 0.491 121.762 121.223 0.080 0.000 2.046 159 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 159 L C 2.148 179.062 176.870 0.073 0.000 1.077 159 L CA 2.273 57.180 54.840 0.111 0.000 0.747 159 L CB -1.039 41.118 42.059 0.164 0.000 0.896 159 L HN 0.364 nan 8.230 nan 0.000 0.432 160 D N -0.540 119.918 120.400 0.096 0.000 2.178 160 D HA -0.126 4.513 4.640 -0.001 0.000 0.202 160 D C 2.337 178.598 176.300 -0.064 0.000 0.974 160 D CA 0.914 54.947 54.000 0.056 0.000 0.841 160 D CB -0.042 40.861 40.800 0.171 0.000 0.953 160 D HN 0.235 nan 8.370 nan 0.000 0.478 161 V N 1.466 121.360 119.914 -0.033 0.000 2.343 161 V HA -0.244 3.875 4.120 -0.001 0.000 0.247 161 V C 2.550 178.577 176.094 -0.112 0.000 1.051 161 V CA 1.828 64.092 62.300 -0.059 0.000 1.036 161 V CB -0.768 31.038 31.823 -0.029 0.000 0.654 161 V HN 0.189 nan 8.190 nan 0.000 0.451 162 A N 0.003 122.759 122.820 -0.107 0.000 1.902 162 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 162 A C 2.443 179.803 177.584 -0.374 0.000 1.181 162 A CA 2.056 54.001 52.037 -0.154 0.000 0.623 162 A CB -0.839 18.128 19.000 -0.054 0.000 0.818 162 A HN 0.582 nan 8.150 nan 0.000 0.443 163 A N -0.542 121.944 122.820 -0.557 0.000 1.940 163 A HA 0.063 4.382 4.320 -0.001 0.000 0.219 163 A C 2.268 179.457 177.584 -0.658 0.000 1.176 163 A CA 1.888 53.288 52.037 -1.062 0.000 0.631 163 A CB -1.241 16.932 19.000 -1.378 0.000 0.814 163 A HN 0.837 nan 8.150 nan 0.000 0.446 164 G N -1.573 106.997 108.800 -0.384 0.000 2.848 164 G HA2 0.117 4.076 3.960 -0.001 0.000 0.208 164 G HA3 0.117 4.076 3.960 -0.001 0.000 0.208 164 G C 1.255 176.046 174.900 -0.182 0.000 1.152 164 G CA 0.633 45.599 45.100 -0.223 0.000 0.789 164 G HN 0.502 nan 8.290 nan 0.000 0.531 165 M N 0.531 120.002 119.600 -0.215 0.000 2.382 165 M HA 0.290 4.770 4.480 -0.001 0.000 0.247 165 M C -0.085 176.125 176.300 -0.149 0.000 1.104 165 M CA -0.024 55.187 55.300 -0.150 0.000 1.030 165 M CB 0.648 33.175 32.600 -0.122 0.000 1.424 165 M HN -0.072 nan 8.290 nan 0.000 0.486 166 I N 3.931 124.363 120.570 -0.231 0.000 2.581 166 I HA 0.061 4.230 4.170 -0.001 0.000 0.285 166 I C 0.232 176.296 176.117 -0.088 0.000 1.129 166 I CA 0.777 61.969 61.300 -0.179 0.000 1.397 166 I CB -1.165 36.655 38.000 -0.300 0.000 1.399 166 I HN 0.340 nan 8.210 nan 0.000 0.537 167 K N 6.439 126.812 120.400 -0.044 0.000 2.625 167 K HA 0.564 4.884 4.320 -0.001 0.000 0.284 167 K C -3.310 173.287 176.600 -0.004 0.000 0.984 167 K CA -1.683 54.595 56.287 -0.014 0.000 0.865 167 K CB 1.322 33.810 32.500 -0.020 0.000 1.468 167 K HN -0.027 nan 8.250 nan 0.000 0.407 168 P HA 0.052 nan 4.420 nan 0.000 0.265 168 P C 0.597 177.897 177.300 -0.001 0.000 1.193 168 P CA 1.563 64.667 63.100 0.007 0.000 0.765 168 P CB 0.671 32.377 31.700 0.011 0.000 0.823 169 G N 1.350 110.147 108.800 -0.005 0.000 2.254 169 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.225 169 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.225 169 G C 0.077 174.971 174.900 -0.009 0.000 1.003 169 G CA -0.054 45.043 45.100 -0.005 0.000 0.622 169 G HN 0.669 nan 8.290 nan 0.000 0.507 170 V N 3.415 123.321 119.914 -0.013 0.000 2.555 170 V HA 0.588 4.708 4.120 -0.001 0.000 0.286 170 V C 1.225 177.310 176.094 -0.016 0.000 1.044 170 V CA 0.848 63.140 62.300 -0.014 0.000 1.026 170 V CB 1.133 32.942 31.823 -0.023 0.000 0.981 170 V HN 1.011 nan 8.190 nan 0.000 0.480 171 T N 2.168 116.716 114.554 -0.009 0.000 2.899 171 T HA 0.224 4.574 4.350 -0.001 0.000 0.284 171 T C 1.333 176.031 174.700 -0.003 0.000 1.004 171 T CA 0.131 62.222 62.100 -0.015 0.000 1.043 171 T CB 1.252 70.116 68.868 -0.005 0.000 1.013 171 T HN 0.901 nan 8.240 nan 0.000 0.518 172 T N -1.146 113.404 114.554 -0.006 0.000 2.915 172 T HA -0.065 4.284 4.350 -0.001 0.000 0.269 172 T C 1.556 176.275 174.700 0.031 0.000 1.071 172 T CA 1.055 63.164 62.100 0.015 0.000 1.132 172 T CB -0.528 68.352 68.868 0.019 0.000 0.878 172 T HN 0.754 nan 8.240 nan 0.000 0.479 173 E N 1.195 121.413 120.200 0.030 0.000 2.110 173 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 173 E C 2.321 178.956 176.600 0.059 0.000 0.988 173 E CA 1.191 57.613 56.400 0.036 0.000 0.804 173 E CB -0.074 29.641 29.700 0.026 0.000 0.745 173 E HN 0.693 nan 8.360 nan 0.000 0.458 174 E N 0.299 120.532 120.200 0.056 0.000 2.110 174 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 174 E C 2.069 178.706 176.600 0.062 0.000 0.988 174 E CA 0.831 57.276 56.400 0.074 0.000 0.804 174 E CB -0.016 29.707 29.700 0.040 0.000 0.745 174 E HN 0.285 nan 8.360 nan 0.000 0.458 175 I N 1.062 121.654 120.570 0.036 0.000 2.179 175 I HA -0.270 3.899 4.170 -0.001 0.000 0.242 175 I C 2.301 178.453 176.117 0.059 0.000 1.088 175 I CA 1.504 62.818 61.300 0.023 0.000 1.357 175 I CB -0.214 37.792 38.000 0.010 0.000 1.051 175 I HN 0.101 nan 8.210 nan 0.000 0.409 176 D N 0.019 120.466 120.400 0.078 0.000 2.149 176 D HA -0.301 4.339 4.640 -0.001 0.000 0.198 176 D C 2.178 178.572 176.300 0.156 0.000 0.990 176 D CA 1.457 55.518 54.000 0.101 0.000 0.839 176 D CB -0.093 40.753 40.800 0.078 0.000 0.948 176 D HN 0.416 nan 8.370 nan 0.000 0.460 177 H N -0.970 118.111 119.070 0.019 0.000 2.353 177 H HA -0.102 4.453 4.556 -0.001 0.000 0.300 177 H C 1.978 177.344 175.328 0.063 0.000 1.090 177 H CA 1.064 57.127 56.048 0.025 0.000 1.327 177 H CB 0.059 29.820 29.762 -0.001 0.000 1.383 177 H HN 0.263 nan 8.280 nan 0.000 0.508 178 A N 0.311 123.169 122.820 0.062 0.000 1.902 178 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 178 A C 2.647 180.250 177.584 0.030 0.000 1.181 178 A CA 1.418 53.438 52.037 -0.027 0.000 0.623 178 A CB -0.809 18.164 19.000 -0.046 0.000 0.818 178 A HN 0.319 nan 8.150 nan 0.000 0.443 179 V N -0.511 119.443 119.914 0.066 0.000 2.295 179 V HA -0.307 3.813 4.120 -0.001 0.000 0.246 179 V C 2.453 178.600 176.094 0.087 0.000 1.049 179 V CA 2.580 64.920 62.300 0.066 0.000 1.024 179 V CB -0.990 30.879 31.823 0.077 0.000 0.648 179 V HN 0.842 nan 8.190 nan 0.000 0.447 180 H N -0.138 118.955 119.070 0.038 0.000 2.319 180 H HA -0.161 4.395 4.556 -0.001 0.000 0.299 180 H C 2.082 177.422 175.328 0.020 0.000 1.092 180 H CA 2.131 58.193 56.048 0.024 0.000 1.302 180 H CB -0.192 29.605 29.762 0.058 0.000 1.373 180 H HN 0.313 nan 8.280 nan 0.000 0.497 181 L N -0.497 120.808 121.223 0.136 0.000 2.083 181 L HA -0.125 4.214 4.340 -0.001 0.000 0.209 181 L C 2.776 179.639 176.870 -0.011 0.000 1.083 181 L CA 0.883 55.750 54.840 0.046 0.000 0.752 181 L CB -0.574 41.507 42.059 0.035 0.000 0.899 181 L HN 0.436 nan 8.230 nan 0.000 0.433 182 A N -0.964 121.851 122.820 -0.008 0.000 1.968 182 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 182 A C 2.407 179.979 177.584 -0.021 0.000 1.169 182 A CA 1.452 53.482 52.037 -0.010 0.000 0.638 182 A CB -0.954 18.044 19.000 -0.003 0.000 0.812 182 A HN 0.502 nan 8.150 nan 0.000 0.446 183 C N -0.588 118.682 119.300 -0.049 0.000 2.436 183 C HA -0.101 4.359 4.460 -0.001 0.000 0.277 183 C C 2.542 177.489 174.990 -0.072 0.000 1.241 183 C CA 1.076 60.054 59.018 -0.068 0.000 1.721 183 C CB -1.336 26.328 27.740 -0.127 0.000 2.043 183 C HN 0.641 nan 8.230 nan 0.000 0.472 184 I N 1.534 122.029 120.570 -0.125 0.000 2.286 184 I HA -0.194 3.975 4.170 -0.001 0.000 0.248 184 I C 2.679 178.809 176.117 0.022 0.000 1.115 184 I CA 1.536 62.786 61.300 -0.084 0.000 1.392 184 I CB -0.502 37.416 38.000 -0.137 0.000 1.065 184 I HN 0.280 nan 8.210 nan 0.000 0.418 185 A N 0.631 123.461 122.820 0.016 0.000 2.070 185 A HA -0.130 4.189 4.320 -0.001 0.000 0.220 185 A C 2.147 179.754 177.584 0.037 0.000 1.159 185 A CA 1.264 53.324 52.037 0.038 0.000 0.656 185 A CB -0.462 18.549 19.000 0.019 0.000 0.800 185 A HN 0.375 nan 8.150 nan 0.000 0.453 186 R N -0.472 120.044 120.500 0.026 0.000 2.426 186 R HA 0.155 4.495 4.340 -0.001 0.000 0.263 186 R C -0.203 176.119 176.300 0.036 0.000 0.961 186 R CA -0.009 56.105 56.100 0.024 0.000 1.086 186 R CB -0.047 30.261 30.300 0.014 0.000 1.186 186 R HN 0.472 nan 8.270 nan 0.000 0.537 187 N N 0.051 118.791 118.700 0.067 0.000 2.735 187 N HA -0.179 4.561 4.740 -0.001 0.000 0.248 187 N C -1.009 174.534 175.510 0.056 0.000 1.083 187 N CA 0.902 54.012 53.050 0.099 0.000 0.703 187 N CB -1.343 37.204 38.487 0.100 0.000 1.005 187 N HN 0.234 nan 8.380 nan 0.000 0.550 188 C N 0.100 119.420 119.300 0.033 0.000 2.614 188 C HA 0.511 4.970 4.460 -0.001 0.000 0.320 188 C C 0.488 175.517 174.990 0.064 0.000 1.200 188 C CA -1.035 58.009 59.018 0.044 0.000 1.700 188 C CB 1.417 29.173 27.740 0.027 0.000 2.275 188 C HN 0.383 nan 8.230 nan 0.000 0.492 189 Y N 3.894 124.204 120.300 0.018 0.000 2.308 189 Y HA 0.434 4.984 4.550 -0.001 0.000 0.329 189 Y C -2.102 173.815 175.900 0.029 0.000 1.111 189 Y CA -1.991 56.119 58.100 0.017 0.000 1.179 189 Y CB 1.303 39.806 38.460 0.072 0.000 1.201 189 Y HN 0.471 nan 8.280 nan 0.000 0.483 190 P HA 0.094 nan 4.420 nan 0.000 0.280 190 P C -0.056 177.244 177.300 -0.000 0.000 1.386 190 P CA 0.160 63.160 63.100 -0.166 0.000 0.899 190 P CB 1.352 32.936 31.700 -0.192 0.000 1.098 191 S N 5.084 120.888 115.700 0.174 0.000 2.392 191 S HA -0.127 4.342 4.470 -0.001 0.000 0.232 191 S C -0.683 174.084 174.600 0.279 0.000 1.041 191 S CA 1.728 60.059 58.200 0.219 0.000 1.026 191 S CB -1.807 61.199 63.200 -0.323 0.000 0.845 191 S HN 0.493 nan 8.310 nan 0.000 0.465 192 P HA 0.008 nan 4.420 nan 0.000 0.222 192 P C 0.345 177.887 177.300 0.404 0.000 1.147 192 P CA 0.423 63.637 63.100 0.190 0.000 0.790 192 P CB -0.047 31.618 31.700 -0.059 0.000 0.780 193 L N 0.394 121.859 121.223 0.403 0.000 2.433 193 L HA 0.162 4.502 4.340 -0.001 0.000 0.275 193 L C 0.780 177.964 176.870 0.522 0.000 1.128 193 L CA 0.402 55.467 54.840 0.376 0.000 0.875 193 L CB -1.295 40.845 42.059 0.135 0.000 1.171 193 L HN -0.015 nan 8.230 nan 0.000 0.463 194 N N 2.972 121.929 118.700 0.429 0.000 2.909 194 N HA -0.336 4.404 4.740 -0.001 0.000 0.242 194 N C -0.496 175.298 175.510 0.474 0.000 0.975 194 N CA 1.304 54.594 53.050 0.400 0.000 0.921 194 N CB -1.782 36.918 38.487 0.354 0.000 1.112 194 N HN 0.647 nan 8.380 nan 0.000 0.581 195 Y N 1.311 121.837 120.300 0.377 0.000 2.650 195 Y HA 0.203 4.752 4.550 -0.001 0.000 0.342 195 Y C 0.109 176.244 175.900 0.392 0.000 1.110 195 Y CA 0.462 58.628 58.100 0.109 0.000 1.438 195 Y CB -0.563 37.883 38.460 -0.025 0.000 1.181 195 Y HN 0.231 nan 8.280 nan 0.000 0.526 196 Y N 4.597 124.714 120.300 -0.306 0.000 3.225 196 Y HA -0.439 4.111 4.550 -0.001 0.000 0.211 196 Y C 0.844 176.927 175.900 0.305 0.000 1.223 196 Y CA 1.315 59.379 58.100 -0.059 0.000 1.284 196 Y CB -1.902 36.455 38.460 -0.171 0.000 1.367 196 Y HN 0.927 nan 8.280 nan 0.000 0.566 197 N N -3.061 115.827 118.700 0.314 0.000 2.782 197 N HA -0.290 4.449 4.740 -0.001 0.000 0.251 197 N C -0.031 175.694 175.510 0.359 0.000 1.101 197 N CA 0.402 53.630 53.050 0.297 0.000 0.764 197 N CB -1.023 37.602 38.487 0.231 0.000 1.122 197 N HN 0.419 nan 8.380 nan 0.000 0.561 198 F N 2.606 122.676 119.950 0.201 0.000 2.602 198 F HA 0.083 4.609 4.527 -0.001 0.000 0.385 198 F C -1.127 174.629 175.800 -0.073 0.000 1.063 198 F CA -1.388 56.477 58.000 -0.225 0.000 1.233 198 F CB 0.852 39.447 39.000 -0.675 0.000 1.067 198 F HN -0.029 nan 8.300 nan 0.000 0.564 199 P HA -0.000 nan 4.420 nan 0.000 0.251 199 P C -0.426 176.706 177.300 -0.280 0.000 1.223 199 P CA 0.800 63.704 63.100 -0.327 0.000 0.796 199 P CB 0.449 31.968 31.700 -0.302 0.000 1.068 200 K N -1.104 119.070 120.400 -0.377 0.000 2.261 200 K HA 0.439 4.759 4.320 -0.001 0.000 0.242 200 K C 0.735 177.473 176.600 0.231 0.000 1.083 200 K CA -0.687 55.560 56.287 -0.067 0.000 0.880 200 K CB 0.884 33.323 32.500 -0.102 0.000 1.353 200 K HN -0.347 nan 8.250 nan 0.000 0.486 201 S N -0.105 115.714 115.700 0.198 0.000 2.540 201 S HA 0.098 4.568 4.470 -0.001 0.000 0.218 201 S C 0.435 175.137 174.600 0.170 0.000 0.977 201 S CA -0.393 57.925 58.200 0.197 0.000 0.918 201 S CB -0.392 62.955 63.200 0.245 0.000 0.806 201 S HN 0.645 nan 8.310 nan 0.000 0.496 202 C N -0.978 118.450 119.300 0.214 0.000 3.321 202 C HA 0.765 5.225 4.460 -0.001 0.000 0.329 202 C C -0.879 174.227 174.990 0.194 0.000 1.394 202 C CA -1.565 57.538 59.018 0.142 0.000 1.291 202 C CB 0.491 28.294 27.740 0.106 0.000 1.606 202 C HN 0.215 nan 8.230 nan 0.000 0.463 203 C N 2.244 121.595 119.300 0.085 0.000 2.351 203 C HA 0.875 5.334 4.460 -0.001 0.000 0.326 203 C C 0.494 175.532 174.990 0.080 0.000 1.272 203 C CA 0.007 59.093 59.018 0.113 0.000 1.650 203 C CB 0.798 28.544 27.740 0.010 0.000 2.257 203 C HN 1.064 nan 8.230 nan 0.000 0.505 204 T N 0.239 114.847 114.554 0.091 0.000 2.815 204 T HA 0.561 4.911 4.350 -0.001 0.000 0.289 204 T C -0.515 174.191 174.700 0.010 0.000 1.000 204 T CA -0.303 61.825 62.100 0.048 0.000 0.958 204 T CB 0.920 69.823 68.868 0.058 0.000 0.944 204 T HN 0.515 nan 8.240 nan 0.000 0.442 205 S N 2.799 118.477 115.700 -0.035 0.000 2.594 205 S HA 0.516 4.985 4.470 -0.001 0.000 0.322 205 S C 0.004 174.559 174.600 -0.074 0.000 1.085 205 S CA -0.696 57.456 58.200 -0.081 0.000 1.116 205 S CB 0.963 64.086 63.200 -0.129 0.000 0.979 205 S HN 0.719 nan 8.310 nan 0.000 0.465 206 V N 4.883 124.764 119.914 -0.054 0.000 2.481 206 V HA 0.375 4.494 4.120 -0.001 0.000 0.286 206 V C 0.839 176.915 176.094 -0.029 0.000 1.042 206 V CA -0.459 61.825 62.300 -0.028 0.000 0.928 206 V CB 0.999 32.819 31.823 -0.004 0.000 0.986 206 V HN 0.944 nan 8.190 nan 0.000 0.462 207 N N 3.227 121.914 118.700 -0.022 0.000 1.518 207 N HA -0.290 4.450 4.740 -0.001 0.000 0.146 207 N C 1.534 177.031 175.510 -0.021 0.000 0.621 207 N CA 2.018 55.063 53.050 -0.009 0.000 1.108 207 N CB -0.718 37.782 38.487 0.021 0.000 1.310 207 N HN 0.953 nan 8.380 nan 0.000 0.457 208 E N 2.093 122.298 120.200 0.009 0.000 2.478 208 E HA 0.017 4.367 4.350 -0.001 0.000 0.198 208 E C 0.187 176.763 176.600 -0.041 0.000 1.046 208 E CA 0.425 56.829 56.400 0.008 0.000 0.870 208 E CB -0.181 29.559 29.700 0.068 0.000 0.818 208 E HN 0.357 nan 8.360 nan 0.000 0.527 209 V N 2.641 122.501 119.914 -0.090 0.000 2.439 209 V HA 0.011 4.130 4.120 -0.001 0.000 0.271 209 V C 1.770 177.764 176.094 -0.166 0.000 1.040 209 V CA -0.042 62.151 62.300 -0.178 0.000 1.002 209 V CB 0.586 32.277 31.823 -0.220 0.000 1.000 209 V HN 0.151 nan 8.190 nan 0.000 0.477 210 I N 4.047 124.509 120.570 -0.180 0.000 2.202 210 I HA -0.049 4.120 4.170 -0.001 0.000 0.242 210 I C 1.008 176.950 176.117 -0.292 0.000 1.091 210 I CA 1.395 62.577 61.300 -0.197 0.000 1.368 210 I CB 0.098 38.005 38.000 -0.155 0.000 1.058 210 I HN 0.875 nan 8.210 nan 0.000 0.410 211 C N -2.885 116.191 119.300 -0.373 0.000 3.231 211 C HA 0.358 4.818 4.460 -0.001 0.000 0.343 211 C C 0.294 175.097 174.990 -0.312 0.000 1.349 211 C CA -0.902 57.843 59.018 -0.455 0.000 1.209 211 C CB 1.083 28.339 27.740 -0.807 0.000 1.475 211 C HN 0.699 nan 8.230 nan 0.000 0.460 212 H N -0.733 118.247 119.070 -0.149 0.000 2.992 212 H HA -0.127 4.429 4.556 -0.001 0.000 0.266 212 H C 0.983 176.361 175.328 0.083 0.000 1.200 212 H CA 0.560 56.584 56.048 -0.039 0.000 1.135 212 H CB -1.309 28.522 29.762 0.114 0.000 1.282 212 H HN 1.292 nan 8.280 nan 0.000 0.351 213 G N 0.818 109.676 108.800 0.096 0.000 2.414 213 G HA2 0.335 4.295 3.960 -0.001 0.000 0.236 213 G HA3 0.335 4.295 3.960 -0.001 0.000 0.236 213 G C 0.264 175.286 174.900 0.203 0.000 1.293 213 G CA -0.269 44.872 45.100 0.069 0.000 0.869 213 G HN 0.329 nan 8.290 nan 0.000 0.556 214 I N 3.645 124.318 120.570 0.173 0.000 2.304 214 I HA 0.168 4.337 4.170 -0.001 0.000 0.291 214 I C -1.921 174.252 176.117 0.094 0.000 1.018 214 I CA -1.902 59.458 61.300 0.101 0.000 1.260 214 I CB 1.941 39.955 38.000 0.024 0.000 1.390 214 I HN 0.243 nan 8.210 nan 0.000 0.475 215 P HA -0.040 nan 4.420 nan 0.000 0.261 215 P C -1.203 176.135 177.300 0.062 0.000 1.173 215 P CA 0.387 63.524 63.100 0.062 0.000 0.760 215 P CB 0.398 32.130 31.700 0.054 0.000 0.783 216 D N 1.312 121.750 120.400 0.065 0.000 2.895 216 D HA 0.206 4.845 4.640 -0.001 0.000 0.320 216 D C 0.273 176.608 176.300 0.058 0.000 1.249 216 D CA -0.673 53.383 54.000 0.094 0.000 0.997 216 D CB 0.543 41.433 40.800 0.150 0.000 1.430 216 D HN 0.075 nan 8.370 nan 0.000 0.558 217 R N -0.937 119.620 120.500 0.094 0.000 2.313 217 R HA 0.165 4.504 4.340 -0.001 0.000 0.199 217 R C 0.675 176.968 176.300 -0.013 0.000 0.958 217 R CA -0.215 55.928 56.100 0.073 0.000 1.047 217 R CB -0.005 30.371 30.300 0.127 0.000 0.955 217 R HN 0.185 nan 8.270 nan 0.000 0.481 218 R N 2.725 123.090 120.500 -0.224 0.000 2.370 218 R HA 0.111 4.450 4.340 -0.001 0.000 0.309 218 R C -2.369 173.798 176.300 -0.223 0.000 1.059 218 R CA -1.699 54.075 56.100 -0.544 0.000 0.981 218 R CB 0.538 30.297 30.300 -0.901 0.000 0.972 218 R HN -0.152 nan 8.270 nan 0.000 0.437 219 P HA 0.031 nan 4.420 nan 0.000 0.276 219 P C -0.374 176.885 177.300 -0.069 0.000 1.230 219 P CA -0.085 62.974 63.100 -0.068 0.000 0.776 219 P CB 0.568 32.250 31.700 -0.030 0.000 0.888 220 L N 2.764 123.962 121.223 -0.041 0.000 2.514 220 L HA 0.012 4.351 4.340 -0.001 0.000 0.280 220 L C 1.107 177.971 176.870 -0.010 0.000 1.223 220 L CA 0.570 55.398 54.840 -0.021 0.000 0.864 220 L CB -0.252 41.805 42.059 -0.003 0.000 1.118 220 L HN 0.329 nan 8.230 nan 0.000 0.494 221 Q N 1.695 121.495 119.800 0.000 0.000 2.309 221 Q HA 0.247 4.586 4.340 -0.001 0.000 0.264 221 Q C -0.701 175.311 176.000 0.019 0.000 1.008 221 Q CA -0.884 54.923 55.803 0.008 0.000 0.853 221 Q CB 2.233 30.976 28.738 0.007 0.000 1.314 221 Q HN 0.419 nan 8.270 nan 0.000 0.448 222 E N 0.292 120.503 120.200 0.018 0.000 2.652 222 E HA 0.029 4.379 4.350 -0.001 0.000 0.255 222 E C 0.741 177.353 176.600 0.020 0.000 0.952 222 E CA 1.782 58.195 56.400 0.022 0.000 0.947 222 E CB -0.123 29.586 29.700 0.015 0.000 0.912 222 E HN 0.789 nan 8.360 nan 0.000 0.489 223 G N 3.787 112.602 108.800 0.024 0.000 2.234 223 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.235 223 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.235 223 G C -0.129 174.789 174.900 0.032 0.000 0.997 223 G CA 0.002 45.109 45.100 0.013 0.000 0.623 223 G HN 0.638 nan 8.290 nan 0.000 0.514 224 D N 1.107 121.535 120.400 0.046 0.000 2.382 224 D HA 0.483 5.122 4.640 -0.001 0.000 0.240 224 D C 1.240 177.600 176.300 0.099 0.000 1.146 224 D CA 0.604 54.637 54.000 0.055 0.000 0.897 224 D CB 0.862 41.689 40.800 0.045 0.000 1.197 224 D HN 0.808 nan 8.370 nan 0.000 0.432 225 I N -1.825 118.797 120.570 0.086 0.000 2.493 225 I HA 0.652 4.821 4.170 -0.001 0.000 0.298 225 I C -0.712 175.428 176.117 0.039 0.000 0.998 225 I CA -0.991 60.373 61.300 0.107 0.000 1.137 225 I CB 2.058 40.109 38.000 0.085 0.000 1.310 225 I HN 0.023 nan 8.210 nan 0.000 0.445 226 V N 5.389 125.324 119.914 0.035 0.000 2.668 226 V HA 0.405 4.524 4.120 -0.001 0.000 0.304 226 V C -1.237 174.821 176.094 -0.061 0.000 1.071 226 V CA -0.415 61.893 62.300 0.014 0.000 0.894 226 V CB 1.871 33.742 31.823 0.080 0.000 1.008 226 V HN 0.966 nan 8.190 nan 0.000 0.425 227 N N 5.204 123.816 118.700 -0.147 0.000 2.438 227 N HA 0.480 5.220 4.740 -0.001 0.000 0.282 227 N C -1.201 174.245 175.510 -0.106 0.000 1.037 227 N CA -0.154 52.736 53.050 -0.267 0.000 0.942 227 N CB 1.913 40.213 38.487 -0.312 0.000 1.136 227 N HN 0.510 nan 8.380 nan 0.000 0.481 228 V N 3.359 123.237 119.914 -0.061 0.000 2.384 228 V HA 0.245 4.364 4.120 -0.001 0.000 0.287 228 V C 0.004 176.098 176.094 0.000 0.000 1.020 228 V CA -0.895 61.442 62.300 0.062 0.000 0.850 228 V CB 1.461 33.427 31.823 0.237 0.000 0.987 228 V HN 0.627 nan 8.190 nan 0.000 0.436 229 D N 4.987 125.390 120.400 0.005 0.000 2.256 229 D HA 0.390 5.030 4.640 -0.001 0.000 0.240 229 D C -1.186 175.140 176.300 0.042 0.000 1.062 229 D CA -0.357 53.648 54.000 0.008 0.000 0.832 229 D CB 1.638 42.439 40.800 0.001 0.000 1.135 229 D HN 0.217 nan 8.370 nan 0.000 0.484 230 I N 3.161 123.764 120.570 0.054 0.000 2.418 230 I HA 0.248 4.417 4.170 -0.001 0.000 0.287 230 I C -0.035 176.121 176.117 0.064 0.000 1.008 230 I CA -0.469 60.868 61.300 0.062 0.000 1.104 230 I CB 1.430 39.471 38.000 0.069 0.000 1.264 230 I HN 0.249 nan 8.210 nan 0.000 0.438 231 T N 6.915 121.499 114.554 0.051 0.000 2.841 231 T HA 0.687 5.036 4.350 -0.001 0.000 0.285 231 T C -0.396 174.319 174.700 0.024 0.000 0.991 231 T CA -0.463 61.653 62.100 0.027 0.000 0.966 231 T CB 2.038 70.878 68.868 -0.047 0.000 0.962 231 T HN 0.098 nan 8.240 nan 0.000 0.438 232 L N 2.651 123.907 121.223 0.056 0.000 2.333 232 L HA 0.634 4.974 4.340 -0.001 0.000 0.269 232 L C -0.979 175.968 176.870 0.128 0.000 1.010 232 L CA -1.015 53.874 54.840 0.082 0.000 0.818 232 L CB 1.313 43.406 42.059 0.055 0.000 1.306 232 L HN 0.681 nan 8.230 nan 0.000 0.430 233 Y N 2.084 122.366 120.300 -0.030 0.000 2.338 233 Y HA 0.721 5.271 4.550 -0.001 0.000 0.333 233 Y C -0.725 175.125 175.900 -0.083 0.000 0.968 233 Y CA -0.839 57.154 58.100 -0.180 0.000 1.123 233 Y CB 1.310 39.590 38.460 -0.302 0.000 1.165 233 Y HN 0.635 nan 8.280 nan 0.000 0.452 234 R N 4.757 124.959 120.500 -0.496 0.000 2.533 234 R HA 0.340 4.680 4.340 -0.001 0.000 0.288 234 R C -0.611 175.466 176.300 -0.372 0.000 1.039 234 R CA -0.373 55.528 56.100 -0.332 0.000 0.909 234 R CB 0.690 30.925 30.300 -0.109 0.000 1.195 234 R HN 0.752 nan 8.270 nan 0.000 0.438 235 N N 3.114 121.614 118.700 -0.334 0.000 2.721 235 N HA -0.200 4.539 4.740 -0.001 0.000 0.249 235 N C 0.453 175.753 175.510 -0.350 0.000 1.072 235 N CA 2.233 55.160 53.050 -0.205 0.000 0.710 235 N CB -1.099 37.386 38.487 -0.003 0.000 0.993 235 N HN 1.222 nan 8.380 nan 0.000 0.547 236 G N -2.652 105.684 108.800 -0.773 0.000 2.157 236 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.248 236 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.248 236 G C -0.293 174.152 174.900 -0.758 0.000 0.979 236 G CA 0.473 45.137 45.100 -0.728 0.000 0.650 236 G HN 0.505 nan 8.290 nan 0.000 0.529 237 Y N 0.110 120.135 120.300 -0.459 0.000 2.393 237 Y HA 0.700 5.249 4.550 -0.001 0.000 0.341 237 Y C 0.555 176.358 175.900 -0.161 0.000 0.988 237 Y CA -0.991 57.027 58.100 -0.137 0.000 1.078 237 Y CB 1.439 39.864 38.460 -0.059 0.000 1.203 237 Y HN 0.254 nan 8.280 nan 0.000 0.453 238 H N 0.481 119.721 119.070 0.284 0.000 2.479 238 H HA 0.702 5.257 4.556 -0.001 0.000 0.335 238 H C 0.041 175.441 175.328 0.120 0.000 1.142 238 H CA -0.581 55.567 56.048 0.166 0.000 1.234 238 H CB 1.629 31.419 29.762 0.047 0.000 1.503 238 H HN 0.862 nan 8.280 nan 0.000 0.510 239 G N 1.272 110.185 108.800 0.188 0.000 2.662 239 G HA2 0.387 4.346 3.960 -0.001 0.000 0.302 239 G HA3 0.387 4.346 3.960 -0.001 0.000 0.302 239 G C -1.527 173.438 174.900 0.109 0.000 1.389 239 G CA -0.467 44.713 45.100 0.133 0.000 0.998 239 G HN 0.569 nan 8.290 nan 0.000 0.502 240 D N 0.863 121.328 120.400 0.109 0.000 2.646 240 D HA 0.691 5.330 4.640 -0.001 0.000 0.245 240 D C -0.201 176.153 176.300 0.091 0.000 1.099 240 D CA -0.335 53.730 54.000 0.109 0.000 0.849 240 D CB 1.996 42.891 40.800 0.158 0.000 1.448 240 D HN 0.565 nan 8.370 nan 0.000 0.489 241 L N 0.703 121.973 121.223 0.078 0.000 2.479 241 L HA 0.805 5.144 4.340 -0.001 0.000 0.255 241 L C -1.571 175.305 176.870 0.011 0.000 1.026 241 L CA -1.062 53.805 54.840 0.046 0.000 0.842 241 L CB 2.187 44.293 42.059 0.077 0.000 1.444 241 L HN 0.415 nan 8.230 nan 0.000 0.409 242 N N -1.499 117.170 118.700 -0.052 0.000 2.591 242 N HA 0.637 5.376 4.740 -0.001 0.000 0.263 242 N C -1.896 173.484 175.510 -0.217 0.000 1.308 242 N CA -0.819 52.163 53.050 -0.114 0.000 0.837 242 N CB 2.166 40.570 38.487 -0.139 0.000 1.548 242 N HN 0.845 nan 8.380 nan 0.000 0.493 243 E N -0.552 119.398 120.200 -0.417 0.000 2.367 243 E HA 0.481 4.830 4.350 -0.001 0.000 0.273 243 E C -1.129 174.703 176.600 -1.280 0.000 0.903 243 E CA -1.008 54.931 56.400 -0.768 0.000 0.764 243 E CB 2.232 31.672 29.700 -0.433 0.000 1.252 243 E HN 0.598 nan 8.360 nan 0.000 0.446 244 T N 1.818 115.413 114.554 -1.598 0.000 2.837 244 T HA 0.493 4.842 4.350 -0.001 0.000 0.285 244 T C -0.799 173.359 174.700 -0.903 0.000 0.984 244 T CA -0.345 61.095 62.100 -1.100 0.000 1.049 244 T CB 0.166 68.499 68.868 -0.892 0.000 0.947 244 T HN 0.156 nan 8.240 nan 0.000 0.472 245 F N 1.445 121.256 119.950 -0.232 0.000 2.538 245 F HA 0.636 5.162 4.527 -0.001 0.000 0.325 245 F C -0.267 175.497 175.800 -0.060 0.000 1.066 245 F CA -1.771 56.135 58.000 -0.156 0.000 0.946 245 F CB 0.919 39.877 39.000 -0.070 0.000 1.199 245 F HN 0.380 nan 8.300 nan 0.000 0.473 246 F N 1.171 121.280 119.950 0.265 0.000 2.385 246 F HA 0.504 5.031 4.527 -0.000 0.000 0.336 246 F C 0.097 175.972 175.800 0.124 0.000 1.100 246 F CA -1.491 56.601 58.000 0.154 0.000 1.116 246 F CB 0.914 40.008 39.000 0.157 0.000 1.166 246 F HN -0.043 nan 8.300 nan 0.000 0.511 247 V N 3.500 123.577 119.914 0.271 0.000 2.318 247 V HA 0.598 4.718 4.120 -0.001 0.000 0.271 247 V C 0.636 176.798 176.094 0.114 0.000 1.030 247 V CA -0.150 62.239 62.300 0.149 0.000 0.844 247 V CB 0.232 32.112 31.823 0.096 0.000 1.015 247 V HN 1.104 nan 8.190 nan 0.000 0.460 248 G N 5.158 114.021 108.800 0.104 0.000 2.575 248 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.267 248 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.267 248 G C -0.147 174.789 174.900 0.061 0.000 1.264 248 G CA -0.326 44.816 45.100 0.070 0.000 0.935 248 G HN 0.625 nan 8.290 nan 0.000 0.568 249 E N 0.530 120.742 120.200 0.019 0.000 2.289 249 E HA 0.442 4.791 4.350 -0.001 0.000 0.278 249 E C 0.800 177.362 176.600 -0.063 0.000 1.032 249 E CA 0.236 56.622 56.400 -0.024 0.000 0.854 249 E CB 1.495 31.184 29.700 -0.018 0.000 1.046 249 E HN 1.161 nan 8.360 nan 0.000 0.409 250 V N -0.548 119.268 119.914 -0.163 0.000 3.103 250 V HA 0.475 4.595 4.120 -0.001 0.000 0.318 250 V C -0.064 175.928 176.094 -0.171 0.000 1.114 250 V CA -1.149 61.039 62.300 -0.187 0.000 1.020 250 V CB 1.852 33.466 31.823 -0.349 0.000 1.085 250 V HN 0.567 nan 8.190 nan 0.000 0.446 251 D N 0.008 120.340 120.400 -0.113 0.000 2.411 251 D HA 0.222 4.862 4.640 -0.001 0.000 0.251 251 D C 0.460 176.716 176.300 -0.074 0.000 1.201 251 D CA -0.291 53.666 54.000 -0.071 0.000 0.996 251 D CB 0.512 41.294 40.800 -0.030 0.000 1.101 251 D HN 0.486 nan 8.370 nan 0.000 0.504 252 D N 0.020 120.402 120.400 -0.030 0.000 2.144 252 D HA -0.040 4.600 4.640 -0.001 0.000 0.199 252 D C 2.109 178.428 176.300 0.032 0.000 0.984 252 D CA 1.652 55.650 54.000 -0.003 0.000 0.834 252 D CB -0.623 40.186 40.800 0.015 0.000 0.955 252 D HN 0.678 nan 8.370 nan 0.000 0.465 253 G N 0.671 109.497 108.800 0.042 0.000 2.422 253 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.218 253 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.218 253 G C 1.701 176.642 174.900 0.070 0.000 1.146 253 G CA 1.084 46.237 45.100 0.089 0.000 0.769 253 G HN 0.390 nan 8.290 nan 0.000 0.547 254 A N 0.579 123.407 122.820 0.012 0.000 1.873 254 A HA 0.036 4.356 4.320 -0.001 0.000 0.215 254 A C 2.316 179.932 177.584 0.052 0.000 1.186 254 A CA 1.744 53.786 52.037 0.008 0.000 0.616 254 A CB -0.454 18.522 19.000 -0.041 0.000 0.823 254 A HN 0.335 nan 8.150 nan 0.000 0.442 255 R N -0.222 120.257 120.500 -0.034 0.000 2.081 255 R HA -0.164 4.176 4.340 -0.001 0.000 0.235 255 R C 2.303 178.718 176.300 0.191 0.000 1.131 255 R CA 1.941 58.095 56.100 0.090 0.000 0.960 255 R CB -0.238 30.056 30.300 -0.009 0.000 0.856 255 R HN 0.558 nan 8.270 nan 0.000 0.436 256 K N 0.212 120.709 120.400 0.162 0.000 2.026 256 K HA -0.171 4.149 4.320 -0.001 0.000 0.208 256 K C 2.098 178.830 176.600 0.221 0.000 1.048 256 K CA 1.304 57.730 56.287 0.233 0.000 0.929 256 K CB -0.177 32.494 32.500 0.285 0.000 0.713 256 K HN 0.106 nan 8.250 nan 0.000 0.439 257 L N 0.883 122.136 121.223 0.051 0.000 2.012 257 L HA -0.161 4.179 4.340 -0.001 0.000 0.210 257 L C 2.003 178.765 176.870 -0.181 0.000 1.073 257 L CA 1.535 56.152 54.840 -0.373 0.000 0.748 257 L CB -0.442 41.376 42.059 -0.402 0.000 0.891 257 L HN 0.009 nan 8.230 nan 0.000 0.431 258 V N -0.602 119.279 119.914 -0.055 0.000 2.358 258 V HA -0.283 3.837 4.120 -0.001 0.000 0.246 258 V C 2.561 178.553 176.094 -0.171 0.000 1.047 258 V CA 1.737 63.959 62.300 -0.130 0.000 1.035 258 V CB -0.649 31.034 31.823 -0.234 0.000 0.658 258 V HN 0.588 nan 8.190 nan 0.000 0.452 259 Q N 0.440 120.240 119.800 0.000 0.000 2.084 259 Q HA -0.192 4.147 4.340 -0.001 0.000 0.202 259 Q C 2.160 178.298 176.000 0.231 0.000 0.978 259 Q CA 2.673 58.605 55.803 0.215 0.000 0.844 259 Q CB -0.647 28.291 28.738 0.333 0.000 0.898 259 Q HN 0.604 nan 8.270 nan 0.000 0.426 260 T N -0.323 114.359 114.554 0.214 0.000 2.821 260 T HA -0.105 4.245 4.350 -0.001 0.000 0.267 260 T C 1.696 176.533 174.700 0.229 0.000 1.046 260 T CA 1.641 63.908 62.100 0.277 0.000 1.139 260 T CB -0.514 68.557 68.868 0.337 0.000 0.871 260 T HN 0.411 nan 8.240 nan 0.000 0.454 261 T N 0.948 115.577 114.554 0.125 0.000 2.746 261 T HA -0.094 4.256 4.350 -0.001 0.000 0.267 261 T C 1.615 176.391 174.700 0.128 0.000 1.039 261 T CA 1.046 63.229 62.100 0.138 0.000 1.142 261 T CB -0.464 68.497 68.868 0.155 0.000 0.866 261 T HN 0.438 nan 8.240 nan 0.000 0.444 262 Y N 1.999 122.211 120.300 -0.147 0.000 2.181 262 Y HA -0.123 4.427 4.550 -0.001 0.000 0.288 262 Y C 2.285 178.090 175.900 -0.158 0.000 1.146 262 Y CA 1.338 59.152 58.100 -0.476 0.000 1.164 262 Y CB -0.282 37.752 38.460 -0.711 0.000 0.982 262 Y HN 0.286 nan 8.280 nan 0.000 0.515 263 E N -1.009 119.159 120.200 -0.053 0.000 2.085 263 E HA -0.258 4.091 4.350 -0.001 0.000 0.194 263 E C 2.338 178.835 176.600 -0.171 0.000 0.994 263 E CA 1.526 57.852 56.400 -0.124 0.000 0.801 263 E CB -0.430 29.304 29.700 0.056 0.000 0.743 263 E HN 0.476 nan 8.360 nan 0.000 0.453 264 C N 0.522 119.826 119.300 0.007 0.000 2.413 264 C HA -0.144 4.315 4.460 -0.001 0.000 0.276 264 C C 2.621 177.585 174.990 -0.043 0.000 1.236 264 C CA 0.440 59.480 59.018 0.037 0.000 1.735 264 C CB -0.882 26.933 27.740 0.125 0.000 2.031 264 C HN 0.441 nan 8.230 nan 0.000 0.474 265 L N 0.352 121.519 121.223 -0.093 0.000 2.012 265 L HA -0.119 4.221 4.340 -0.001 0.000 0.210 265 L C 2.319 179.097 176.870 -0.154 0.000 1.073 265 L CA 2.156 56.939 54.840 -0.095 0.000 0.748 265 L CB -0.668 41.327 42.059 -0.106 0.000 0.891 265 L HN 0.170 nan 8.230 nan 0.000 0.431 266 M N -0.970 118.437 119.600 -0.322 0.000 2.229 266 M HA -0.136 4.343 4.480 -0.001 0.000 0.264 266 M C 2.244 178.446 176.300 -0.163 0.000 1.063 266 M CA 1.378 56.512 55.300 -0.277 0.000 1.114 266 M CB -1.164 31.180 32.600 -0.427 0.000 1.387 266 M HN 0.427 nan 8.290 nan 0.000 0.420 267 Q N -0.433 119.271 119.800 -0.160 0.000 2.124 267 Q HA -0.083 4.256 4.340 -0.001 0.000 0.202 267 Q C 2.197 178.165 176.000 -0.053 0.000 0.977 267 Q CA 1.646 57.381 55.803 -0.113 0.000 0.850 267 Q CB -0.236 28.417 28.738 -0.142 0.000 0.901 267 Q HN 0.559 nan 8.270 nan 0.000 0.429 268 A N 1.094 123.899 122.820 -0.025 0.000 1.877 268 A HA -0.174 4.145 4.320 -0.001 0.000 0.216 268 A C 2.029 179.630 177.584 0.029 0.000 1.186 268 A CA 1.134 53.188 52.037 0.029 0.000 0.620 268 A CB -0.659 18.391 19.000 0.084 0.000 0.822 268 A HN 0.298 nan 8.150 nan 0.000 0.443 269 I N 0.044 120.615 120.570 0.002 0.000 2.264 269 I HA -0.245 3.924 4.170 -0.001 0.000 0.248 269 I C 1.457 177.562 176.117 -0.020 0.000 1.111 269 I CA 1.419 62.715 61.300 -0.007 0.000 1.382 269 I CB -0.437 37.540 38.000 -0.039 0.000 1.060 269 I HN 0.244 nan 8.210 nan 0.000 0.418 270 D N 0.929 121.306 120.400 -0.038 0.000 2.310 270 D HA -0.091 4.548 4.640 -0.001 0.000 0.212 270 D C 2.033 178.319 176.300 -0.025 0.000 0.965 270 D CA 1.097 55.074 54.000 -0.038 0.000 0.879 270 D CB 0.004 40.774 40.800 -0.050 0.000 0.921 270 D HN 0.353 nan 8.370 nan 0.000 0.510 271 A N 0.055 122.867 122.820 -0.013 0.000 2.178 271 A HA 0.093 4.412 4.320 -0.001 0.000 0.211 271 A C 1.010 178.590 177.584 -0.007 0.000 1.157 271 A CA -0.072 51.958 52.037 -0.012 0.000 0.780 271 A CB 0.252 19.247 19.000 -0.009 0.000 0.828 271 A HN 0.032 nan 8.150 nan 0.000 0.476 272 V N 2.324 122.248 119.914 0.017 0.000 2.479 272 V HA 0.322 4.441 4.120 -0.001 0.000 0.281 272 V C 0.182 176.283 176.094 0.011 0.000 1.031 272 V CA 0.431 62.757 62.300 0.043 0.000 1.038 272 V CB -0.208 31.683 31.823 0.115 0.000 0.981 272 V HN 0.706 nan 8.190 nan 0.000 0.478 273 K N 4.514 124.905 120.400 -0.016 0.000 2.642 273 K HA 0.534 4.853 4.320 -0.001 0.000 0.290 273 K C -3.385 173.180 176.600 -0.059 0.000 1.006 273 K CA -2.078 54.192 56.287 -0.028 0.000 0.869 273 K CB 1.454 33.935 32.500 -0.031 0.000 1.499 273 K HN 0.160 nan 8.250 nan 0.000 0.403 274 P HA 0.016 nan 4.420 nan 0.000 0.264 274 P C 0.545 177.796 177.300 -0.081 0.000 1.183 274 P CA 1.830 64.880 63.100 -0.083 0.000 0.763 274 P CB 0.480 32.138 31.700 -0.070 0.000 0.807 275 G N 0.991 109.733 108.800 -0.097 0.000 2.194 275 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.236 275 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.236 275 G C 0.038 174.881 174.900 -0.094 0.000 0.987 275 G CA -0.229 44.824 45.100 -0.079 0.000 0.635 275 G HN 0.527 nan 8.290 nan 0.000 0.520 276 V N 2.325 122.159 119.914 -0.133 0.000 2.498 276 V HA 0.425 4.545 4.120 -0.001 0.000 0.279 276 V C 1.201 177.162 176.094 -0.221 0.000 1.048 276 V CA -0.581 61.630 62.300 -0.149 0.000 0.967 276 V CB 1.210 32.947 31.823 -0.142 0.000 0.988 276 V HN 0.398 nan 8.190 nan 0.000 0.473 277 R N 3.131 123.540 120.500 -0.152 0.000 2.543 277 R HA 0.148 4.487 4.340 -0.001 0.000 0.277 277 R C 0.369 176.553 176.300 -0.194 0.000 1.074 277 R CA -0.144 55.873 56.100 -0.140 0.000 1.076 277 R CB 0.440 30.705 30.300 -0.059 0.000 0.993 277 R HN 0.666 nan 8.270 nan 0.000 0.459 278 Y N 1.848 122.078 120.300 -0.117 0.000 2.333 278 Y HA -0.212 4.338 4.550 -0.001 0.000 0.290 278 Y C 2.395 178.207 175.900 -0.147 0.000 1.144 278 Y CA 1.624 59.618 58.100 -0.176 0.000 1.228 278 Y CB -0.220 38.093 38.460 -0.245 0.000 0.985 278 Y HN 0.571 nan 8.280 nan 0.000 0.542 279 R N 0.272 120.775 120.500 0.006 0.000 2.280 279 R HA -0.131 4.208 4.340 -0.001 0.000 0.207 279 R C 1.620 177.883 176.300 -0.062 0.000 1.043 279 R CA 1.424 57.492 56.100 -0.054 0.000 1.006 279 R CB -0.268 30.001 30.300 -0.053 0.000 0.885 279 R HN 0.179 nan 8.270 nan 0.000 0.467 280 E N 1.565 121.734 120.200 -0.052 0.000 2.208 280 E HA -0.038 4.312 4.350 -0.001 0.000 0.193 280 E C 1.778 178.363 176.600 -0.026 0.000 0.988 280 E CA 0.839 57.215 56.400 -0.041 0.000 0.828 280 E CB -0.118 29.554 29.700 -0.046 0.000 0.763 280 E HN 0.477 nan 8.360 nan 0.000 0.478 281 L N -0.528 120.685 121.223 -0.018 0.000 2.083 281 L HA -0.056 4.283 4.340 -0.001 0.000 0.209 281 L C 2.425 179.312 176.870 0.029 0.000 1.083 281 L CA 1.248 56.103 54.840 0.026 0.000 0.752 281 L CB -0.754 41.351 42.059 0.076 0.000 0.899 281 L HN 0.313 nan 8.230 nan 0.000 0.433 282 G N -0.252 108.533 108.800 -0.025 0.000 2.422 282 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.218 282 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.218 282 G C 1.394 176.304 174.900 0.016 0.000 1.140 282 G CA 0.451 45.534 45.100 -0.028 0.000 0.775 282 G HN 0.313 nan 8.290 nan 0.000 0.545 283 N N 0.744 119.443 118.700 -0.001 0.000 2.142 283 N HA -0.039 4.701 4.740 -0.001 0.000 0.186 283 N C 2.215 177.751 175.510 0.043 0.000 1.023 283 N CA 0.759 53.821 53.050 0.020 0.000 0.852 283 N CB -0.223 38.268 38.487 0.006 0.000 0.998 283 N HN 0.347 nan 8.380 nan 0.000 0.424 284 I N 0.862 121.456 120.570 0.039 0.000 2.202 284 I HA -0.199 3.970 4.170 -0.001 0.000 0.242 284 I C 2.003 178.171 176.117 0.084 0.000 1.091 284 I CA 0.902 62.231 61.300 0.049 0.000 1.368 284 I CB -0.172 37.846 38.000 0.030 0.000 1.058 284 I HN 0.024 nan 8.210 nan 0.000 0.410 285 I N 0.169 120.797 120.570 0.097 0.000 2.202 285 I HA -0.306 3.864 4.170 -0.001 0.000 0.242 285 I C 2.688 178.898 176.117 0.154 0.000 1.091 285 I CA 1.367 62.747 61.300 0.134 0.000 1.368 285 I CB -0.369 37.723 38.000 0.154 0.000 1.058 285 I HN 0.307 nan 8.210 nan 0.000 0.410 286 Q N 1.382 121.262 119.800 0.134 0.000 2.124 286 Q HA -0.262 4.077 4.340 -0.001 0.000 0.202 286 Q C 2.266 178.335 176.000 0.115 0.000 0.977 286 Q CA 1.578 57.459 55.803 0.130 0.000 0.850 286 Q CB 0.006 28.814 28.738 0.117 0.000 0.901 286 Q HN 0.333 nan 8.270 nan 0.000 0.429 287 K N -0.453 120.012 120.400 0.107 0.000 2.032 287 K HA -0.255 4.064 4.320 -0.001 0.000 0.209 287 K C 2.077 178.755 176.600 0.130 0.000 1.048 287 K CA 1.645 57.991 56.287 0.098 0.000 0.927 287 K CB -0.334 32.217 32.500 0.086 0.000 0.712 287 K HN 0.432 nan 8.250 nan 0.000 0.441 288 H N -0.542 118.564 119.070 0.060 0.000 2.363 288 H HA -0.030 4.526 4.556 -0.001 0.000 0.301 288 H C 1.838 177.228 175.328 0.102 0.000 1.074 288 H CA 1.204 57.293 56.048 0.069 0.000 1.354 288 H CB 0.208 30.009 29.762 0.065 0.000 1.397 288 H HN 0.375 nan 8.280 nan 0.000 0.516 289 A N 0.749 123.648 122.820 0.133 0.000 1.877 289 A HA -0.228 4.092 4.320 -0.001 0.000 0.216 289 A C 2.349 179.975 177.584 0.070 0.000 1.186 289 A CA 1.812 53.940 52.037 0.152 0.000 0.620 289 A CB -0.724 18.400 19.000 0.207 0.000 0.822 289 A HN 0.550 nan 8.150 nan 0.000 0.443 290 Q N -0.731 119.099 119.800 0.050 0.000 2.119 290 Q HA -0.026 4.314 4.340 -0.001 0.000 0.201 290 Q C 2.039 178.003 176.000 -0.060 0.000 0.972 290 Q CA 1.336 57.145 55.803 0.010 0.000 0.847 290 Q CB -0.347 28.411 28.738 0.033 0.000 0.903 290 Q HN 0.608 nan 8.270 nan 0.000 0.433 291 A N 0.576 123.356 122.820 -0.067 0.000 2.070 291 A HA -0.124 4.196 4.320 -0.001 0.000 0.220 291 A C 1.427 178.905 177.584 -0.175 0.000 1.159 291 A CA 1.270 53.250 52.037 -0.095 0.000 0.656 291 A CB -0.228 18.735 19.000 -0.062 0.000 0.800 291 A HN 0.411 nan 8.150 nan 0.000 0.453 292 N N -0.981 117.563 118.700 -0.261 0.000 2.235 292 N HA 0.182 4.921 4.740 -0.001 0.000 0.209 292 N C 0.905 175.956 175.510 -0.765 0.000 1.122 292 N CA 0.803 53.606 53.050 -0.412 0.000 0.845 292 N CB 0.643 38.941 38.487 -0.316 0.000 1.004 292 N HN 0.567 nan 8.380 nan 0.000 0.499 293 G N 0.772 109.273 108.800 -0.498 0.000 2.143 293 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.248 293 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.248 293 G C -0.265 174.373 174.900 -0.435 0.000 0.991 293 G CA -0.009 44.828 45.100 -0.438 0.000 0.689 293 G HN 0.207 nan 8.290 nan 0.000 0.522 294 F N 0.683 120.643 119.950 0.017 0.000 2.541 294 F HA 0.827 5.353 4.527 -0.001 0.000 0.331 294 F C 0.757 176.596 175.800 0.065 0.000 1.057 294 F CA -1.199 56.825 58.000 0.039 0.000 0.975 294 F CB 1.818 40.837 39.000 0.033 0.000 1.246 294 F HN 0.012 nan 8.300 nan 0.000 0.484 295 S N 0.056 115.950 115.700 0.324 0.000 2.681 295 S HA 0.763 5.232 4.470 -0.001 0.000 0.299 295 S C -1.017 173.721 174.600 0.231 0.000 1.113 295 S CA -0.745 57.609 58.200 0.257 0.000 1.013 295 S CB 2.075 65.453 63.200 0.298 0.000 1.076 295 S HN 0.276 nan 8.310 nan 0.000 0.534 296 V N 2.195 122.235 119.914 0.209 0.000 2.448 296 V HA 0.333 4.452 4.120 -0.001 0.000 0.295 296 V C -0.094 176.130 176.094 0.217 0.000 1.025 296 V CA -0.799 61.616 62.300 0.192 0.000 0.859 296 V CB 1.604 33.541 31.823 0.191 0.000 0.988 296 V HN 0.697 nan 8.190 nan 0.000 0.431 297 V N 6.445 126.503 119.914 0.239 0.000 2.694 297 V HA 0.089 4.208 4.120 -0.001 0.000 0.306 297 V C 1.353 177.608 176.094 0.268 0.000 1.054 297 V CA 0.563 63.039 62.300 0.294 0.000 1.161 297 V CB 0.548 32.525 31.823 0.255 0.000 0.916 297 V HN 0.874 nan 8.190 nan 0.000 0.490 298 R N 1.884 122.496 120.500 0.188 0.000 2.279 298 R HA 0.095 4.434 4.340 -0.001 0.000 0.195 298 R C 1.863 178.220 176.300 0.095 0.000 0.905 298 R CA 0.405 56.464 56.100 -0.068 0.000 1.044 298 R CB 0.154 30.028 30.300 -0.710 0.000 1.056 298 R HN 0.664 nan 8.270 nan 0.000 0.535 299 S N -0.082 115.690 115.700 0.121 0.000 2.527 299 S HA 0.098 4.567 4.470 -0.001 0.000 0.222 299 S C -0.373 174.001 174.600 -0.377 0.000 0.985 299 S CA 0.623 58.748 58.200 -0.124 0.000 0.921 299 S CB 0.101 63.179 63.200 -0.204 0.000 0.772 299 S HN 0.156 nan 8.310 nan 0.000 0.529 300 Y N 0.335 120.711 120.300 0.128 0.000 2.446 300 Y HA 0.557 5.106 4.550 -0.001 0.000 0.345 300 Y C 0.210 176.225 175.900 0.191 0.000 0.984 300 Y CA -1.459 56.711 58.100 0.116 0.000 1.058 300 Y CB 1.244 39.737 38.460 0.054 0.000 1.220 300 Y HN 0.174 nan 8.280 nan 0.000 0.455 301 C N -0.483 118.996 119.300 0.299 0.000 3.080 301 C HA 0.977 5.436 4.460 -0.001 0.000 0.307 301 C C 0.641 175.781 174.990 0.250 0.000 1.311 301 C CA -0.887 58.231 59.018 0.166 0.000 1.533 301 C CB 1.062 28.798 27.740 -0.005 0.000 1.970 301 C HN 1.118 nan 8.230 nan 0.000 0.467 302 G N 0.296 109.152 108.800 0.093 0.000 2.667 302 G HA2 0.556 4.516 3.960 -0.001 0.000 0.250 302 G HA3 0.556 4.516 3.960 -0.001 0.000 0.250 302 G C -0.677 174.314 174.900 0.152 0.000 1.212 302 G CA 0.314 45.509 45.100 0.158 0.000 0.874 302 G HN 1.540 nan 8.290 nan 0.000 0.561 303 H N -3.180 115.971 119.070 0.135 0.000 3.042 303 H HA 0.569 5.125 4.556 -0.001 0.000 0.346 303 H C 0.191 175.581 175.328 0.102 0.000 1.294 303 H CA -0.689 55.400 56.048 0.068 0.000 1.141 303 H CB 0.478 30.286 29.762 0.077 0.000 1.872 303 H HN 0.804 nan 8.280 nan 0.000 0.541 304 G N 0.617 109.497 108.800 0.133 0.000 2.484 304 G HA2 0.362 4.322 3.960 -0.001 0.000 0.235 304 G HA3 0.362 4.322 3.960 -0.001 0.000 0.235 304 G C -0.557 174.419 174.900 0.127 0.000 1.282 304 G CA -0.024 45.144 45.100 0.115 0.000 0.857 304 G HN 0.878 nan 8.290 nan 0.000 0.571 305 I N 1.777 122.367 120.570 0.033 0.000 2.649 305 I HA 0.554 4.724 4.170 -0.001 0.000 0.289 305 I C -0.098 176.038 176.117 0.031 0.000 1.222 305 I CA -0.759 60.550 61.300 0.015 0.000 1.046 305 I CB 1.452 39.535 38.000 0.138 0.000 1.272 305 I HN 0.998 nan 8.210 nan 0.000 0.425 306 H N 4.740 123.988 119.070 0.296 0.000 5.343 306 H HA 0.287 4.843 4.556 -0.001 0.000 0.103 306 H C -0.116 175.434 175.328 0.371 0.000 1.318 306 H CA -0.319 55.939 56.048 0.351 0.000 0.237 306 H CB -0.261 29.686 29.762 0.309 0.000 1.687 306 H HN 0.206 nan 8.280 nan 0.000 0.139 307 K N 0.238 121.015 120.400 0.629 0.000 2.288 307 K HA 0.166 4.486 4.320 -0.001 0.000 0.201 307 K C -0.292 176.532 176.600 0.372 0.000 1.048 307 K CA 0.558 57.033 56.287 0.314 0.000 0.956 307 K CB 0.091 32.694 32.500 0.171 0.000 0.746 307 K HN -0.014 nan 8.250 nan 0.000 0.461 308 L N 0.315 121.695 121.223 0.262 0.000 2.309 308 L HA 0.103 4.442 4.340 -0.001 0.000 0.282 308 L C 0.848 177.764 176.870 0.076 0.000 1.036 308 L CA -0.078 54.865 54.840 0.172 0.000 0.806 308 L CB 0.668 42.771 42.059 0.073 0.000 1.220 308 L HN -0.096 nan 8.230 nan 0.000 0.429 309 F N 1.804 121.555 119.950 -0.332 0.000 2.134 309 F HA -0.066 4.460 4.527 -0.001 0.000 0.299 309 F C 0.583 175.900 175.800 -0.805 0.000 1.097 309 F CA 0.970 58.469 58.000 -0.835 0.000 1.264 309 F CB -0.180 38.176 39.000 -1.074 0.000 1.001 309 F HN 0.511 nan 8.300 nan 0.000 0.479 310 H N -1.255 117.708 119.070 -0.179 0.000 2.744 310 H HA 0.530 5.085 4.556 -0.001 0.000 0.339 310 H C -0.208 175.053 175.328 -0.111 0.000 1.004 310 H CA -0.323 55.547 56.048 -0.297 0.000 1.257 310 H CB 1.800 31.223 29.762 -0.565 0.000 1.552 310 H HN -0.087 nan 8.280 nan 0.000 0.522 311 T N 0.742 115.328 114.554 0.054 0.000 2.648 311 T HA 0.691 5.040 4.350 -0.001 0.000 0.304 311 T C -0.849 173.862 174.700 0.017 0.000 1.312 311 T CA -0.238 61.875 62.100 0.022 0.000 1.023 311 T CB 0.565 69.429 68.868 -0.007 0.000 1.612 311 T HN 0.717 nan 8.240 nan 0.000 0.487 312 A N 2.720 125.535 122.820 -0.009 0.000 2.483 312 A HA 0.577 4.897 4.320 -0.001 0.000 0.238 312 A C -2.284 175.216 177.584 -0.139 0.000 1.070 312 A CA -0.637 51.350 52.037 -0.083 0.000 0.770 312 A CB -0.425 18.523 19.000 -0.088 0.000 1.008 312 A HN 0.602 nan 8.150 nan 0.000 0.497 313 P HA 0.226 nan 4.420 nan 0.000 0.280 313 P C -0.922 176.204 177.300 -0.289 0.000 1.272 313 P CA -0.783 62.047 63.100 -0.451 0.000 0.819 313 P CB 0.831 31.880 31.700 -1.085 0.000 1.122 314 N N -0.251 118.303 118.700 -0.244 0.000 2.434 314 N HA 0.320 5.060 4.740 -0.001 0.000 0.272 314 N C -1.076 174.315 175.510 -0.198 0.000 1.040 314 N CA -0.476 52.487 53.050 -0.145 0.000 0.956 314 N CB 0.396 38.820 38.487 -0.105 0.000 1.108 314 N HN 0.008 nan 8.380 nan 0.000 0.481 315 V N 5.467 125.287 119.914 -0.156 0.000 2.276 315 V HA 0.380 4.499 4.120 -0.001 0.000 0.268 315 V C -2.178 173.695 176.094 -0.369 0.000 1.032 315 V CA -1.636 60.545 62.300 -0.198 0.000 0.810 315 V CB 0.692 32.468 31.823 -0.079 0.000 1.060 315 V HN 0.725 nan 8.190 nan 0.000 0.446 316 P HA 0.207 nan 4.420 nan 0.000 0.269 316 P C -0.025 176.934 177.300 -0.567 0.000 1.215 316 P CA 0.116 62.907 63.100 -0.515 0.000 0.780 316 P CB 0.598 31.852 31.700 -0.744 0.000 0.898 317 H N -0.962 118.025 119.070 -0.138 0.000 2.755 317 H HA 0.175 4.731 4.556 -0.001 0.000 0.273 317 H C 0.092 175.429 175.328 0.015 0.000 1.055 317 H CA -0.148 55.892 56.048 -0.013 0.000 1.191 317 H CB -0.260 29.559 29.762 0.095 0.000 1.536 317 H HN 0.446 nan 8.280 nan 0.000 0.529 318 Y N -0.877 119.462 120.300 0.065 0.000 2.568 318 Y HA 0.785 5.335 4.550 -0.001 0.000 0.327 318 Y C 0.113 176.005 175.900 -0.013 0.000 1.163 318 Y CA -2.115 55.990 58.100 0.008 0.000 1.219 318 Y CB 0.687 39.101 38.460 -0.076 0.000 1.308 318 Y HN -0.064 nan 8.280 nan 0.000 0.503 319 A N 1.191 124.112 122.820 0.168 0.000 2.371 319 A HA 0.424 4.744 4.320 -0.001 0.000 0.257 319 A C 0.141 177.779 177.584 0.090 0.000 1.089 319 A CA -0.632 51.449 52.037 0.074 0.000 0.794 319 A CB -0.308 18.733 19.000 0.069 0.000 1.029 319 A HN 0.935 nan 8.150 nan 0.000 0.488 320 K N -0.353 120.060 120.400 0.021 0.000 3.150 320 K HA -0.223 4.096 4.320 -0.001 0.000 0.267 320 K C -0.205 176.416 176.600 0.035 0.000 1.028 320 K CA 1.040 57.340 56.287 0.022 0.000 0.753 320 K CB -1.669 30.852 32.500 0.036 0.000 1.288 320 K HN 1.046 nan 8.250 nan 0.000 0.473 321 N N -0.042 118.625 118.700 -0.056 0.000 2.447 321 N HA 0.246 4.986 4.740 -0.001 0.000 0.271 321 N C -0.122 175.347 175.510 -0.068 0.000 1.226 321 N CA -0.823 52.166 53.050 -0.101 0.000 0.980 321 N CB 0.741 38.929 38.487 -0.498 0.000 1.206 321 N HN 0.067 nan 8.380 nan 0.000 0.558 322 K N -0.448 119.921 120.400 -0.052 0.000 2.593 322 K HA 0.335 4.655 4.320 -0.001 0.000 0.208 322 K C -0.358 176.213 176.600 -0.048 0.000 1.051 322 K CA -0.584 55.682 56.287 -0.034 0.000 1.111 322 K CB 0.680 33.174 32.500 -0.009 0.000 0.849 322 K HN 0.626 nan 8.250 nan 0.000 0.479 323 A N 1.173 123.946 122.820 -0.079 0.000 2.531 323 A HA 0.153 4.472 4.320 -0.001 0.000 0.236 323 A C 0.355 177.917 177.584 -0.037 0.000 1.062 323 A CA -0.000 51.991 52.037 -0.077 0.000 0.760 323 A CB 0.312 19.255 19.000 -0.096 0.000 0.995 323 A HN 0.105 nan 8.150 nan 0.000 0.501 324 V N 2.105 121.993 119.914 -0.044 0.000 2.481 324 V HA 0.730 4.850 4.120 -0.001 0.000 0.286 324 V C 0.777 176.880 176.094 0.014 0.000 1.042 324 V CA 0.988 63.278 62.300 -0.016 0.000 0.928 324 V CB 0.773 32.579 31.823 -0.029 0.000 0.986 324 V HN 2.013 nan 8.190 nan 0.000 0.462 325 G N 3.370 112.218 108.800 0.080 0.000 2.484 325 G HA2 0.137 4.097 3.960 -0.001 0.000 0.685 325 G HA3 0.137 4.097 3.960 -0.001 0.000 0.685 325 G C -1.528 173.532 174.900 0.267 0.000 1.294 325 G CA -0.517 44.692 45.100 0.182 0.000 0.879 325 G HN 0.822 nan 8.290 nan 0.000 0.646 326 V N 2.259 122.307 119.914 0.222 0.000 2.540 326 V HA 0.605 4.725 4.120 -0.001 0.000 0.302 326 V C 0.917 177.038 176.094 0.045 0.000 1.035 326 V CA -0.713 61.611 62.300 0.041 0.000 0.873 326 V CB 1.751 33.584 31.823 0.017 0.000 0.992 326 V HN 0.859 nan 8.190 nan 0.000 0.428 327 M N 4.973 124.393 119.600 -0.299 0.000 2.251 327 M HA 0.229 4.708 4.480 -0.001 0.000 0.343 327 M C -0.023 176.157 176.300 -0.199 0.000 1.245 327 M CA 1.005 56.169 55.300 -0.227 0.000 1.061 327 M CB 0.131 32.530 32.600 -0.336 0.000 1.723 327 M HN 0.518 nan 8.290 nan 0.000 0.449 328 K N 1.435 121.538 120.400 -0.495 0.000 2.469 328 K HA 0.305 4.624 4.320 -0.001 0.000 0.254 328 K C -0.859 175.502 176.600 -0.398 0.000 0.939 328 K CA -0.789 55.198 56.287 -0.500 0.000 0.812 328 K CB 2.113 34.273 32.500 -0.567 0.000 1.301 328 K HN 0.627 nan 8.250 nan 0.000 0.433 329 S N 0.168 115.757 115.700 -0.184 0.000 2.626 329 S HA 0.184 4.654 4.470 -0.001 0.000 0.303 329 S C 1.140 175.705 174.600 -0.059 0.000 1.256 329 S CA 1.871 60.021 58.200 -0.083 0.000 1.069 329 S CB -0.546 62.622 63.200 -0.054 0.000 0.807 329 S HN 0.873 nan 8.310 nan 0.000 0.500 330 G N 3.742 112.557 108.800 0.026 0.000 2.195 330 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.224 330 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.224 330 G C -0.031 175.012 174.900 0.240 0.000 0.990 330 G CA 0.061 45.217 45.100 0.093 0.000 0.639 330 G HN 0.836 nan 8.290 nan 0.000 0.514 331 H N -0.199 118.970 119.070 0.166 0.000 2.652 331 H HA 0.504 5.059 4.556 -0.001 0.000 0.349 331 H C -0.439 175.094 175.328 0.341 0.000 1.099 331 H CA -0.226 55.981 56.048 0.264 0.000 1.417 331 H CB 1.819 31.791 29.762 0.349 0.000 1.457 331 H HN 0.097 nan 8.280 nan 0.000 0.568 332 V N 5.152 125.354 119.914 0.480 0.000 2.638 332 V HA 0.358 4.478 4.120 -0.001 0.000 0.306 332 V C -0.766 175.590 176.094 0.437 0.000 1.052 332 V CA -0.638 61.883 62.300 0.369 0.000 0.885 332 V CB 1.070 33.053 31.823 0.266 0.000 0.999 332 V HN 0.701 nan 8.190 nan 0.000 0.424 333 F N 1.232 121.255 119.950 0.121 0.000 2.773 333 F HA 0.811 5.337 4.527 -0.001 0.000 0.314 333 F C -0.310 175.488 175.800 -0.003 0.000 1.160 333 F CA -0.856 57.164 58.000 0.034 0.000 0.920 333 F CB 1.597 40.624 39.000 0.045 0.000 1.323 333 F HN 0.457 nan 8.300 nan 0.000 0.457 334 T N 0.002 114.541 114.554 -0.025 0.000 2.929 334 T HA 0.799 5.149 4.350 -0.001 0.000 0.284 334 T C -0.703 174.067 174.700 0.117 0.000 1.014 334 T CA -0.580 61.459 62.100 -0.101 0.000 1.051 334 T CB 1.556 70.279 68.868 -0.242 0.000 1.028 334 T HN 0.697 nan 8.240 nan 0.000 0.485 335 I N 2.240 122.874 120.570 0.108 0.000 2.465 335 I HA 0.402 4.571 4.170 -0.001 0.000 0.291 335 I C -0.043 176.207 176.117 0.221 0.000 1.014 335 I CA -0.731 60.731 61.300 0.269 0.000 1.093 335 I CB 1.951 40.094 38.000 0.239 0.000 1.267 335 I HN 0.967 nan 8.210 nan 0.000 0.431 336 E N 5.868 126.250 120.200 0.304 0.000 3.844 336 E HA 0.241 4.591 4.350 -0.001 0.000 0.260 336 E C -2.912 173.430 176.600 -0.430 0.000 1.163 336 E CA -1.434 54.970 56.400 0.007 0.000 1.261 336 E CB 0.541 30.303 29.700 0.103 0.000 1.261 336 E HN 0.199 nan 8.360 nan 0.000 0.399 337 P HA 0.026 nan 4.420 nan 0.000 0.268 337 P C -0.464 176.650 177.300 -0.310 0.000 1.204 337 P CA 0.122 62.779 63.100 -0.737 0.000 0.768 337 P CB 0.786 32.327 31.700 -0.265 0.000 0.842 338 M N 4.039 123.507 119.600 -0.221 0.000 2.072 338 M HA 0.379 4.859 4.480 -0.001 0.000 0.331 338 M C -0.311 175.975 176.300 -0.024 0.000 1.004 338 M CA -0.487 54.752 55.300 -0.102 0.000 0.952 338 M CB 1.251 33.812 32.600 -0.066 0.000 1.511 338 M HN 0.125 nan 8.290 nan 0.000 0.422 339 I N 2.388 122.929 120.570 -0.048 0.000 2.474 339 I HA 0.464 4.633 4.170 -0.001 0.000 0.294 339 I C -0.558 175.510 176.117 -0.080 0.000 1.005 339 I CA -0.684 60.598 61.300 -0.030 0.000 1.113 339 I CB 1.575 39.540 38.000 -0.059 0.000 1.289 339 I HN 0.688 nan 8.210 nan 0.000 0.436 340 C N 4.366 123.669 119.300 0.005 0.000 2.493 340 C HA 0.329 4.788 4.460 -0.001 0.000 0.326 340 C C 1.827 176.865 174.990 0.081 0.000 1.200 340 C CA -0.600 58.426 59.018 0.014 0.000 1.739 340 C CB 1.692 29.484 27.740 0.087 0.000 2.300 340 C HN 0.842 nan 8.230 nan 0.000 0.500 341 E N 0.826 121.058 120.200 0.054 0.000 2.150 341 E HA -0.028 4.322 4.350 -0.001 0.000 0.193 341 E C 1.435 178.172 176.600 0.227 0.000 0.985 341 E CA 1.256 57.785 56.400 0.217 0.000 0.814 341 E CB 0.216 29.992 29.700 0.127 0.000 0.752 341 E HN 0.907 nan 8.360 nan 0.000 0.466 342 G N 0.070 108.952 108.800 0.136 0.000 3.271 342 G HA2 0.415 4.375 3.960 -0.001 0.000 0.174 342 G HA3 0.415 4.375 3.960 -0.001 0.000 0.174 342 G C 0.213 175.177 174.900 0.107 0.000 1.385 342 G CA -0.064 45.096 45.100 0.100 0.000 0.979 342 G HN 0.254 nan 8.290 nan 0.000 0.610 343 G N -0.955 107.873 108.800 0.047 0.000 2.606 343 G HA2 0.348 4.308 3.960 -0.001 0.000 0.252 343 G HA3 0.348 4.308 3.960 -0.001 0.000 0.252 343 G C 0.782 175.702 174.900 0.034 0.000 1.206 343 G CA 0.114 45.219 45.100 0.009 0.000 0.861 343 G HN 0.673 nan 8.290 nan 0.000 0.561 344 W N -0.364 120.955 121.300 0.032 0.000 3.003 344 W HA 0.186 4.846 4.660 -0.000 0.000 0.257 344 W C -0.117 176.417 176.519 0.025 0.000 1.308 344 W CA -0.477 56.886 57.345 0.029 0.000 1.529 344 W CB -0.285 29.182 29.460 0.012 0.000 1.115 344 W HN 0.282 nan 8.180 nan 0.000 0.659 345 Q N 2.920 122.343 119.800 -0.628 0.000 2.352 345 Q HA 0.063 4.403 4.340 -0.001 0.000 0.260 345 Q C 0.145 176.035 176.000 -0.183 0.000 0.976 345 Q CA 0.759 56.161 55.803 -0.669 0.000 0.881 345 Q CB 0.847 29.112 28.738 -0.788 0.000 1.235 345 Q HN 0.148 nan 8.270 nan 0.000 0.419 346 D N 0.657 121.023 120.400 -0.057 0.000 2.419 346 D HA 0.458 5.098 4.640 -0.001 0.000 0.234 346 D C -0.666 175.666 176.300 0.054 0.000 1.014 346 D CA -0.764 53.268 54.000 0.054 0.000 0.919 346 D CB 1.909 42.819 40.800 0.184 0.000 1.366 346 D HN 0.654 nan 8.370 nan 0.000 0.490 347 E N -0.633 119.624 120.200 0.096 0.000 2.433 347 E HA 0.528 4.878 4.350 -0.001 0.000 0.278 347 E C -1.349 175.342 176.600 0.153 0.000 0.976 347 E CA -0.926 55.546 56.400 0.121 0.000 0.793 347 E CB 1.680 31.464 29.700 0.141 0.000 1.311 347 E HN 0.282 nan 8.360 nan 0.000 0.460 348 T N 1.063 115.704 114.554 0.145 0.000 2.823 348 T HA 0.269 4.619 4.350 -0.001 0.000 0.279 348 T C -0.763 174.018 174.700 0.135 0.000 0.998 348 T CA -0.643 61.532 62.100 0.124 0.000 0.994 348 T CB 0.332 69.248 68.868 0.080 0.000 0.960 348 T HN 0.293 nan 8.240 nan 0.000 0.448 349 W N 2.885 124.119 121.300 -0.110 0.000 2.089 349 W HA 0.235 4.895 4.660 -0.001 0.000 0.355 349 W C -1.642 174.659 176.519 -0.363 0.000 1.305 349 W CA -1.765 55.350 57.345 -0.383 0.000 1.281 349 W CB -0.662 28.732 29.460 -0.109 0.000 1.183 349 W HN 0.550 nan 8.180 nan 0.000 0.604 350 P HA -0.207 nan 4.420 nan 0.000 0.220 350 P C 0.918 178.233 177.300 0.024 0.000 1.144 350 P CA 2.048 65.051 63.100 -0.162 0.000 0.800 350 P CB 0.089 31.669 31.700 -0.200 0.000 0.772 351 D N -1.724 118.778 120.400 0.171 0.000 2.378 351 D HA -0.016 4.624 4.640 -0.001 0.000 0.222 351 D C 1.531 177.950 176.300 0.198 0.000 0.980 351 D CA 1.065 55.211 54.000 0.244 0.000 0.907 351 D CB -1.144 39.902 40.800 0.410 0.000 0.899 351 D HN 0.219 nan 8.370 nan 0.000 0.527 352 G N -1.175 107.681 108.800 0.092 0.000 2.179 352 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.260 352 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.260 352 G C 0.611 175.368 174.900 -0.239 0.000 0.977 352 G CA 0.341 45.379 45.100 -0.103 0.000 0.641 352 G HN 0.425 nan 8.290 nan 0.000 0.533 353 W N -0.354 121.046 121.300 0.165 0.000 4.011 353 W HA 0.319 4.978 4.660 -0.001 0.000 0.213 353 W C 1.125 177.741 176.519 0.162 0.000 1.060 353 W CA 0.585 58.054 57.345 0.206 0.000 1.775 353 W CB 0.173 29.816 29.460 0.305 0.000 0.793 353 W HN 0.125 nan 8.180 nan 0.000 0.863 354 T N 2.574 117.324 114.554 0.328 0.000 2.784 354 T HA 0.372 4.721 4.350 -0.001 0.000 0.291 354 T C 0.069 174.665 174.700 -0.173 0.000 0.942 354 T CA 0.049 62.124 62.100 -0.042 0.000 1.161 354 T CB 0.331 68.926 68.868 -0.455 0.000 0.885 354 T HN 0.087 nan 8.240 nan 0.000 0.534 355 A N 4.103 126.835 122.820 -0.146 0.000 2.289 355 A HA 0.662 4.982 4.320 -0.001 0.000 0.298 355 A C 0.299 177.773 177.584 -0.184 0.000 1.208 355 A CA -0.717 51.256 52.037 -0.108 0.000 0.845 355 A CB 0.270 19.172 19.000 -0.162 0.000 1.125 355 A HN 0.836 nan 8.150 nan 0.000 0.517 356 V N 0.511 120.367 119.914 -0.096 0.000 3.001 356 V HA 0.838 4.958 4.120 -0.001 0.000 0.314 356 V C 0.297 176.407 176.094 0.027 0.000 1.099 356 V CA -0.342 61.923 62.300 -0.057 0.000 0.989 356 V CB 1.147 32.980 31.823 0.016 0.000 1.040 356 V HN 1.082 nan 8.190 nan 0.000 0.434 357 T N 0.141 114.710 114.554 0.025 0.000 2.928 357 T HA 0.247 4.596 4.350 -0.001 0.000 0.305 357 T C 0.939 175.662 174.700 0.039 0.000 1.035 357 T CA -0.022 62.094 62.100 0.026 0.000 1.145 357 T CB 0.440 69.321 68.868 0.020 0.000 0.963 357 T HN 0.794 nan 8.240 nan 0.000 0.545 358 R N 1.445 121.942 120.500 -0.005 0.000 2.148 358 R HA -0.038 4.301 4.340 -0.001 0.000 0.223 358 R C 1.496 177.792 176.300 -0.006 0.000 1.088 358 R CA 1.358 57.454 56.100 -0.006 0.000 0.985 358 R CB -0.165 30.092 30.300 -0.072 0.000 0.880 358 R HN 0.855 nan 8.270 nan 0.000 0.451 359 D N -0.988 119.403 120.400 -0.015 0.000 2.340 359 D HA 0.032 4.671 4.640 -0.001 0.000 0.220 359 D C 1.161 177.475 176.300 0.025 0.000 1.039 359 D CA 0.745 54.742 54.000 -0.005 0.000 0.866 359 D CB 0.166 40.956 40.800 -0.017 0.000 0.913 359 D HN 0.215 nan 8.370 nan 0.000 0.523 360 G N 0.123 108.952 108.800 0.048 0.000 2.184 360 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.264 360 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.264 360 G C 0.375 175.308 174.900 0.055 0.000 0.975 360 G CA 0.388 45.531 45.100 0.072 0.000 0.642 360 G HN 0.371 nan 8.290 nan 0.000 0.536 361 K N 0.150 120.574 120.400 0.040 0.000 2.117 361 K HA 0.474 4.793 4.320 -0.001 0.000 0.240 361 K C 1.068 177.683 176.600 0.024 0.000 1.031 361 K CA -0.567 55.742 56.287 0.037 0.000 0.909 361 K CB 0.586 33.112 32.500 0.044 0.000 1.097 361 K HN 0.360 nan 8.250 nan 0.000 0.492 362 R N 0.098 120.606 120.500 0.012 0.000 2.560 362 R HA 0.233 4.573 4.340 -0.001 0.000 0.270 362 R C 0.201 176.471 176.300 -0.050 0.000 1.074 362 R CA -0.190 55.899 56.100 -0.017 0.000 1.140 362 R CB 0.977 31.264 30.300 -0.022 0.000 1.073 362 R HN 0.465 nan 8.270 nan 0.000 0.527 363 S N -0.238 115.417 115.700 -0.075 0.000 2.548 363 S HA 0.781 5.251 4.470 -0.001 0.000 0.286 363 S C -1.481 173.029 174.600 -0.149 0.000 1.098 363 S CA -0.533 57.603 58.200 -0.107 0.000 0.930 363 S CB 1.749 64.900 63.200 -0.083 0.000 1.070 363 S HN 0.680 nan 8.310 nan 0.000 0.480 364 A N 2.451 125.164 122.820 -0.179 0.000 2.469 364 A HA 0.859 5.179 4.320 -0.001 0.000 0.299 364 A C -1.063 176.386 177.584 -0.224 0.000 1.098 364 A CA -0.627 51.274 52.037 -0.226 0.000 0.737 364 A CB 1.877 20.746 19.000 -0.217 0.000 1.312 364 A HN 0.772 nan 8.150 nan 0.000 0.414 365 Q N 0.171 119.762 119.800 -0.348 0.000 2.377 365 Q HA 0.712 5.052 4.340 -0.001 0.000 0.279 365 Q C -2.199 173.478 176.000 -0.537 0.000 1.049 365 Q CA -0.429 55.191 55.803 -0.306 0.000 0.825 365 Q CB 1.786 30.356 28.738 -0.280 0.000 1.401 365 Q HN 0.649 nan 8.270 nan 0.000 0.404 366 F N 0.699 120.557 119.950 -0.153 0.000 2.599 366 F HA 0.523 5.050 4.527 -0.001 0.000 0.311 366 F C -0.433 175.279 175.800 -0.145 0.000 1.076 366 F CA -0.633 57.285 58.000 -0.137 0.000 0.937 366 F CB 2.384 41.366 39.000 -0.029 0.000 1.282 366 F HN 0.490 nan 8.300 nan 0.000 0.460 367 E N 1.750 121.942 120.200 -0.013 0.000 2.308 367 E HA 0.354 4.703 4.350 -0.001 0.000 0.275 367 E C -1.853 174.649 176.600 -0.164 0.000 0.890 367 E CA -0.637 55.736 56.400 -0.045 0.000 0.754 367 E CB 1.599 31.288 29.700 -0.020 0.000 1.207 367 E HN 0.637 nan 8.360 nan 0.000 0.426 368 H N 1.133 120.230 119.070 0.045 0.000 2.797 368 H HA 0.381 4.937 4.556 -0.001 0.000 0.372 368 H C -0.784 174.512 175.328 -0.053 0.000 1.168 368 H CA -0.530 55.523 56.048 0.010 0.000 1.163 368 H CB 2.329 32.086 29.762 -0.009 0.000 1.778 368 H HN 0.389 nan 8.280 nan 0.000 0.551 369 T N 3.186 117.800 114.554 0.099 0.000 2.767 369 T HA 0.444 4.794 4.350 -0.001 0.000 0.288 369 T C 0.401 175.037 174.700 -0.106 0.000 0.963 369 T CA -0.587 61.496 62.100 -0.029 0.000 1.019 369 T CB 0.260 69.139 68.868 0.018 0.000 0.923 369 T HN 0.158 nan 8.240 nan 0.000 0.468 370 L N 3.571 124.626 121.223 -0.279 0.000 2.346 370 L HA 0.654 4.993 4.340 -0.001 0.000 0.274 370 L C -0.796 175.939 176.870 -0.224 0.000 1.007 370 L CA -1.266 53.377 54.840 -0.328 0.000 0.818 370 L CB 1.787 43.505 42.059 -0.568 0.000 1.284 370 L HN 0.390 nan 8.230 nan 0.000 0.424 371 L N 3.281 124.447 121.223 -0.096 0.000 2.305 371 L HA 0.500 4.840 4.340 -0.001 0.000 0.284 371 L C -0.469 176.428 176.870 0.045 0.000 1.013 371 L CA -0.294 54.555 54.840 0.015 0.000 0.819 371 L CB 1.762 43.828 42.059 0.011 0.000 1.227 371 L HN 0.253 nan 8.230 nan 0.000 0.417 372 V N 4.392 124.393 119.914 0.145 0.000 2.555 372 V HA 0.397 4.517 4.120 -0.001 0.000 0.286 372 V C 0.909 177.031 176.094 0.046 0.000 1.044 372 V CA 0.233 62.603 62.300 0.116 0.000 1.026 372 V CB 0.756 32.678 31.823 0.164 0.000 0.981 372 V HN 0.978 nan 8.190 nan 0.000 0.480 373 T N 0.178 114.740 114.554 0.013 0.000 2.876 373 T HA 0.313 4.662 4.350 -0.001 0.000 0.277 373 T C 0.693 175.383 174.700 -0.017 0.000 0.997 373 T CA -0.598 61.499 62.100 -0.004 0.000 0.966 373 T CB 1.083 69.945 68.868 -0.011 0.000 1.312 373 T HN 0.450 nan 8.240 nan 0.000 0.598 374 D N 0.094 120.483 120.400 -0.020 0.000 2.218 374 D HA 0.010 4.650 4.640 -0.001 0.000 0.204 374 D C 1.693 177.978 176.300 -0.026 0.000 0.976 374 D CA 1.604 55.590 54.000 -0.025 0.000 0.853 374 D CB -0.075 40.712 40.800 -0.021 0.000 0.939 374 D HN 0.742 nan 8.370 nan 0.000 0.481 375 T N -2.347 112.193 114.554 -0.023 0.000 3.016 375 T HA 0.475 4.825 4.350 -0.001 0.000 0.271 375 T C 0.599 175.286 174.700 -0.023 0.000 0.968 375 T CA 0.551 62.637 62.100 -0.024 0.000 0.891 375 T CB 0.375 69.230 68.868 -0.022 0.000 1.149 375 T HN 0.196 nan 8.240 nan 0.000 0.524 376 G N 0.525 109.314 108.800 -0.019 0.000 2.704 376 G HA2 0.457 4.416 3.960 -0.001 0.000 0.118 376 G HA3 0.457 4.416 3.960 -0.001 0.000 0.118 376 G C -1.031 173.863 174.900 -0.010 0.000 1.197 376 G CA 0.238 45.327 45.100 -0.018 0.000 1.152 376 G HN 1.006 nan 8.290 nan 0.000 0.571 377 C N -1.034 118.253 119.300 -0.021 0.000 3.239 377 C HA 0.857 5.317 4.460 -0.001 0.000 0.317 377 C C -0.852 174.108 174.990 -0.049 0.000 1.310 377 C CA -0.780 58.223 59.018 -0.025 0.000 1.371 377 C CB 1.249 28.973 27.740 -0.026 0.000 1.714 377 C HN 0.970 nan 8.230 nan 0.000 0.473 378 E N 1.210 121.377 120.200 -0.055 0.000 2.133 378 E HA 0.592 4.942 4.350 -0.001 0.000 0.274 378 E C -0.903 175.635 176.600 -0.103 0.000 0.930 378 E CA -0.574 55.785 56.400 -0.068 0.000 0.770 378 E CB 0.913 30.584 29.700 -0.049 0.000 1.104 378 E HN 0.689 nan 8.360 nan 0.000 0.403 379 I N 7.090 127.577 120.570 -0.138 0.000 2.256 379 I HA 0.041 4.211 4.170 -0.001 0.000 0.294 379 I C 1.078 177.098 176.117 -0.162 0.000 1.127 379 I CA -0.108 61.063 61.300 -0.216 0.000 1.247 379 I CB 0.449 38.236 38.000 -0.355 0.000 1.460 379 I HN 0.654 nan 8.210 nan 0.000 0.511 380 L N 3.835 124.998 121.223 -0.100 0.000 2.275 380 L HA -0.114 4.226 4.340 -0.001 0.000 0.215 380 L C 2.047 178.911 176.870 -0.010 0.000 1.119 380 L CA 1.187 55.999 54.840 -0.047 0.000 0.790 380 L CB -0.531 41.513 42.059 -0.024 0.000 0.919 380 L HN 0.704 nan 8.230 nan 0.000 0.443 381 T N -2.808 111.761 114.554 0.024 0.000 3.186 381 T HA 0.126 4.475 4.350 -0.001 0.000 0.257 381 T C 0.780 175.580 174.700 0.167 0.000 1.029 381 T CA -0.692 61.491 62.100 0.139 0.000 0.916 381 T CB -0.277 68.751 68.868 0.266 0.000 1.041 381 T HN 0.299 nan 8.240 nan 0.000 0.562 382 R N 1.287 121.772 120.500 -0.024 0.000 2.734 382 R HA 0.273 4.613 4.340 -0.001 0.000 0.266 382 R C -0.430 175.909 176.300 0.064 0.000 1.044 382 R CA -0.632 55.450 56.100 -0.028 0.000 1.128 382 R CB 0.525 30.750 30.300 -0.125 0.000 1.010 382 R HN 0.212 nan 8.270 nan 0.000 0.461 383 R N 1.381 121.931 120.500 0.084 0.000 2.543 383 R HA 0.041 4.380 4.340 -0.001 0.000 0.277 383 R C 0.449 176.755 176.300 0.011 0.000 1.074 383 R CA -0.514 55.614 56.100 0.046 0.000 1.076 383 R CB 0.359 30.666 30.300 0.011 0.000 0.993 383 R HN 0.471 nan 8.270 nan 0.000 0.459 384 L N 1.780 123.009 121.223 0.009 0.000 2.513 384 L HA 0.005 4.344 4.340 -0.001 0.000 0.222 384 L C 1.163 178.028 176.870 -0.009 0.000 1.096 384 L CA 1.233 56.071 54.840 -0.003 0.000 0.857 384 L CB -0.292 41.767 42.059 -0.000 0.000 1.026 384 L HN 0.710 nan 8.230 nan 0.000 0.469 385 D N -3.232 117.163 120.400 -0.009 0.000 2.469 385 D HA 0.184 4.823 4.640 -0.001 0.000 0.213 385 D C 0.318 176.603 176.300 -0.025 0.000 1.135 385 D CA 0.117 54.109 54.000 -0.012 0.000 0.834 385 D CB 0.668 41.466 40.800 -0.002 0.000 1.009 385 D HN -0.009 nan 8.370 nan 0.000 0.507 386 S N -1.134 114.544 115.700 -0.037 0.000 2.542 386 S HA 0.560 5.029 4.470 -0.001 0.000 0.276 386 S C 0.125 174.686 174.600 -0.065 0.000 1.148 386 S CA -0.045 58.119 58.200 -0.059 0.000 0.886 386 S CB 1.391 64.539 63.200 -0.086 0.000 1.109 386 S HN 0.105 nan 8.310 nan 0.000 0.458 387 A N 3.514 126.294 122.820 -0.066 0.000 2.066 387 A HA 0.258 4.577 4.320 -0.001 0.000 0.218 387 A C 0.906 178.448 177.584 -0.071 0.000 1.157 387 A CA 0.844 52.848 52.037 -0.055 0.000 0.670 387 A CB -0.044 18.926 19.000 -0.050 0.000 0.804 387 A HN 0.698 nan 8.150 nan 0.000 0.453 388 R N -0.608 119.812 120.500 -0.133 0.000 2.854 388 R HA 0.433 4.773 4.340 -0.001 0.000 0.271 388 R C -2.869 173.252 176.300 -0.298 0.000 0.994 388 R CA -2.278 53.690 56.100 -0.220 0.000 0.945 388 R CB 1.210 31.343 30.300 -0.279 0.000 1.194 388 R HN 0.072 nan 8.270 nan 0.000 0.476 389 P HA -0.020 nan 4.420 nan 0.000 0.272 389 P C 0.070 177.176 177.300 -0.323 0.000 1.240 389 P CA -0.111 62.781 63.100 -0.347 0.000 0.791 389 P CB 0.573 31.976 31.700 -0.495 0.000 0.978 390 H N 0.850 119.946 119.070 0.044 0.000 2.387 390 H HA -0.124 4.432 4.556 -0.001 0.000 0.299 390 H C 1.784 177.137 175.328 0.042 0.000 1.090 390 H CA 1.711 57.824 56.048 0.109 0.000 1.332 390 H CB -0.499 29.478 29.762 0.358 0.000 1.386 390 H HN 0.527 nan 8.280 nan 0.000 0.516 391 F N -0.280 119.684 119.950 0.024 0.000 2.451 391 F HA -0.042 4.485 4.527 -0.001 0.000 0.299 391 F C 1.813 177.568 175.800 -0.075 0.000 1.101 391 F CA 0.427 58.300 58.000 -0.211 0.000 1.436 391 F CB -0.313 38.270 39.000 -0.696 0.000 1.074 391 F HN -0.099 nan 8.300 nan 0.000 0.553 392 M N 1.517 120.646 119.600 -0.784 0.000 2.628 392 M HA 0.061 4.541 4.480 -0.001 0.000 0.232 392 M C 1.296 177.487 176.300 -0.181 0.000 1.128 392 M CA 0.341 55.328 55.300 -0.522 0.000 1.040 392 M CB -1.708 30.489 32.600 -0.673 0.000 1.608 392 M HN 0.474 nan 8.290 nan 0.000 0.507 393 S N 0.000 115.655 115.700 -0.075 0.000 2.498 393 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 393 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 393 S CB 0.000 63.240 63.200 0.067 0.000 0.593 393 S HN 0.000 nan 8.310 nan 0.000 0.517