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 2b3k_1_A DATA FIRST_RESID 90 DATA SEQUENCE YRYTGKLRPH YPLMPTRPVP SYIQRPDYAD HPLGMSESEQ ALKGTSQIKL DATA SEQUENCE LSSEDIEGMR LVCRLAREVL DVAAGMIKPG VTTEEIDHAV HLACIARNCY DATA SEQUENCE PSPLNYYNFP KSCCTSVNEV ICHGIPDRRP LQEGDIVNVD ITLYRNGYHG DATA SEQUENCE DLNETFFVGE VDDGARKLVQ TTYECLMQAI DAVKPGVRYR ELGNIIQKHA DATA SEQUENCE QANGFSVVRS YCGHGIHKLF HTAPNVPHYA KNKAVGVMKS GHVFTIEPMI DATA SEQUENCE CEGGWQDETW PDGWTAVTRD GKRSAQFEHT LLVTDTGCEI LTRRLDSARP DATA SEQUENCE HFMS 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 90 Y HA 0.000 nan 4.550 nan 0.000 0.201 90 Y C 0.000 175.721 175.900 -0.298 0.000 1.272 90 Y CA 0.000 57.953 58.100 -0.244 0.000 1.940 90 Y CB 0.000 38.234 38.460 -0.376 0.000 1.050 91 R N 5.713 125.615 120.500 -0.996 0.000 2.198 91 R HA 0.399 4.739 4.340 -0.001 0.000 0.339 91 R C -1.417 174.306 176.300 -0.962 0.000 1.020 91 R CA -0.396 55.284 56.100 -0.700 0.000 0.864 91 R CB 0.351 30.412 30.300 -0.399 0.000 1.105 91 R HN 0.687 nan 8.270 nan 0.000 0.463 92 Y N 1.699 121.756 120.300 -0.406 0.000 2.480 92 Y HA -0.065 4.485 4.550 -0.000 0.000 0.338 92 Y C 1.995 177.868 175.900 -0.045 0.000 1.220 92 Y CA 0.747 58.770 58.100 -0.128 0.000 1.430 92 Y CB 1.374 39.824 38.460 -0.018 0.000 1.311 92 Y HN 0.678 nan 8.280 nan 0.000 0.575 93 T N -1.449 113.258 114.554 0.254 0.000 3.067 93 T HA 0.343 4.692 4.350 -0.001 0.000 0.261 93 T C 0.792 175.589 174.700 0.161 0.000 1.110 93 T CA 0.575 62.772 62.100 0.161 0.000 1.113 93 T CB -0.232 68.740 68.868 0.173 0.000 0.917 93 T HN 0.759 nan 8.240 nan 0.000 0.499 94 G N 0.160 109.095 108.800 0.225 0.000 2.947 94 G HA2 0.468 4.427 3.960 -0.001 0.000 0.293 94 G HA3 0.468 4.427 3.960 -0.001 0.000 0.293 94 G C -0.043 174.936 174.900 0.132 0.000 1.243 94 G CA -0.686 44.508 45.100 0.157 0.000 0.802 94 G HN 0.059 nan 8.290 nan 0.000 0.560 95 K N -0.983 119.475 120.400 0.097 0.000 2.243 95 K HA 0.171 4.490 4.320 -0.001 0.000 0.201 95 K C 0.785 177.413 176.600 0.047 0.000 1.051 95 K CA -0.129 56.191 56.287 0.055 0.000 0.970 95 K CB -0.026 32.501 32.500 0.045 0.000 0.755 95 K HN 0.168 nan 8.250 nan 0.000 0.465 96 L N 1.839 123.133 121.223 0.118 0.000 2.456 96 L HA 0.016 4.356 4.340 -0.001 0.000 0.272 96 L C -0.238 176.658 176.870 0.044 0.000 1.189 96 L CA 0.754 55.692 54.840 0.162 0.000 0.846 96 L CB 0.363 42.592 42.059 0.283 0.000 1.111 96 L HN 0.012 nan 8.230 nan 0.000 0.475 97 R N 4.463 124.947 120.500 -0.026 0.000 2.740 97 R HA 0.529 4.869 4.340 -0.001 0.000 0.273 97 R C -2.654 173.566 176.300 -0.134 0.000 0.998 97 R CA -1.826 54.005 56.100 -0.448 0.000 0.900 97 R CB 1.586 31.573 30.300 -0.522 0.000 1.223 97 R HN 0.422 nan 8.270 nan 0.000 0.466 98 P HA 0.204 nan 4.420 nan 0.000 0.274 98 P C -0.842 176.233 177.300 -0.374 0.000 1.231 98 P CA -0.287 62.656 63.100 -0.262 0.000 0.790 98 P CB 0.643 31.986 31.700 -0.594 0.000 0.951 99 H N 1.159 119.984 119.070 -0.409 0.000 2.725 99 H HA 0.380 4.935 4.556 -0.001 0.000 0.283 99 H C -0.252 174.993 175.328 -0.140 0.000 1.110 99 H CA -0.079 55.819 56.048 -0.250 0.000 1.289 99 H CB -0.269 29.436 29.762 -0.096 0.000 1.400 99 H HN 0.269 nan 8.280 nan 0.000 0.493 100 Y N 2.239 122.570 120.300 0.053 0.000 2.458 100 Y HA 0.396 4.946 4.550 -0.000 0.000 0.322 100 Y C -1.561 174.347 175.900 0.015 0.000 1.259 100 Y CA -2.787 55.333 58.100 0.032 0.000 1.302 100 Y CB 0.085 38.551 38.460 0.011 0.000 1.314 100 Y HN 0.471 nan 8.280 nan 0.000 0.509 101 P HA 0.319 nan 4.420 nan 0.000 0.278 101 P C -1.067 176.318 177.300 0.143 0.000 1.258 101 P CA -0.362 62.832 63.100 0.157 0.000 0.811 101 P CB 1.228 32.956 31.700 0.048 0.000 1.063 102 L N 0.952 122.220 121.223 0.075 0.000 2.375 102 L HA 0.347 4.686 4.340 -0.001 0.000 0.271 102 L C 1.198 178.059 176.870 -0.014 0.000 1.107 102 L CA -0.843 54.024 54.840 0.046 0.000 0.806 102 L CB 0.537 42.596 42.059 -0.000 0.000 1.146 102 L HN 0.318 nan 8.230 nan 0.000 0.447 103 M N 2.195 121.776 119.600 -0.033 0.000 2.226 103 M HA 0.219 4.698 4.480 -0.001 0.000 0.324 103 M C -2.034 174.218 176.300 -0.081 0.000 1.112 103 M CA -1.473 53.790 55.300 -0.062 0.000 1.176 103 M CB -0.043 32.501 32.600 -0.092 0.000 1.430 103 M HN 0.282 nan 8.290 nan 0.000 0.462 104 P HA 0.004 nan 4.420 nan 0.000 0.267 104 P C -0.608 176.631 177.300 -0.102 0.000 1.200 104 P CA -0.075 62.979 63.100 -0.077 0.000 0.772 104 P CB 0.134 31.796 31.700 -0.064 0.000 0.855 105 T N 0.993 115.493 114.554 -0.089 0.000 2.933 105 T HA 0.049 4.399 4.350 -0.001 0.000 0.306 105 T C 0.312 174.936 174.700 -0.128 0.000 1.045 105 T CA -0.438 61.600 62.100 -0.104 0.000 1.143 105 T CB 0.081 68.915 68.868 -0.056 0.000 1.003 105 T HN 0.239 nan 8.240 nan 0.000 0.540 106 R N 4.143 124.510 120.500 -0.222 0.000 2.340 106 R HA 0.337 4.676 4.340 -0.001 0.000 0.300 106 R C -1.893 174.342 176.300 -0.108 0.000 1.069 106 R CA -1.550 54.372 56.100 -0.296 0.000 0.984 106 R CB 0.367 30.188 30.300 -0.799 0.000 1.003 106 R HN 0.626 nan 8.270 nan 0.000 0.459 107 P HA 0.155 nan 4.420 nan 0.000 0.281 107 P C -0.788 176.612 177.300 0.167 0.000 1.249 107 P CA -0.416 62.732 63.100 0.080 0.000 0.810 107 P CB 1.233 32.959 31.700 0.043 0.000 1.008 108 V N 3.454 123.421 119.914 0.089 0.000 2.384 108 V HA 0.267 4.386 4.120 -0.001 0.000 0.287 108 V C -2.064 173.981 176.094 -0.083 0.000 1.020 108 V CA -1.845 60.445 62.300 -0.016 0.000 0.850 108 V CB 0.872 32.685 31.823 -0.017 0.000 0.987 108 V HN 0.557 nan 8.190 nan 0.000 0.436 109 P HA -0.012 nan 4.420 nan 0.000 0.263 109 P C 1.031 178.136 177.300 -0.326 0.000 1.175 109 P CA 0.307 63.206 63.100 -0.335 0.000 0.761 109 P CB 0.512 31.776 31.700 -0.727 0.000 0.794 110 S N 1.825 117.443 115.700 -0.137 0.000 2.500 110 S HA -0.223 4.246 4.470 -0.001 0.000 0.239 110 S C 1.571 176.168 174.600 -0.006 0.000 0.989 110 S CA 0.940 59.114 58.200 -0.044 0.000 0.951 110 S CB -1.225 61.986 63.200 0.019 0.000 0.759 110 S HN 0.606 nan 8.310 nan 0.000 0.523 111 Y N 0.802 121.121 120.300 0.033 0.000 2.561 111 Y HA 0.479 5.029 4.550 -0.001 0.000 0.291 111 Y C 0.577 176.494 175.900 0.029 0.000 1.141 111 Y CA -1.283 56.831 58.100 0.024 0.000 1.303 111 Y CB -0.699 37.771 38.460 0.017 0.000 1.015 111 Y HN 0.197 nan 8.280 nan 0.000 0.547 112 I N 2.646 123.146 120.570 -0.117 0.000 2.371 112 I HA 0.070 4.239 4.170 -0.001 0.000 0.290 112 I C 0.291 176.440 176.117 0.053 0.000 1.028 112 I CA -0.502 60.795 61.300 -0.005 0.000 1.345 112 I CB 1.122 39.068 38.000 -0.091 0.000 1.407 112 I HN 0.198 nan 8.210 nan 0.000 0.501 113 Q N 6.607 126.451 119.800 0.075 0.000 2.300 113 Q HA 0.143 4.482 4.340 -0.001 0.000 0.280 113 Q C -0.783 175.273 176.000 0.094 0.000 1.033 113 Q CA 0.147 55.989 55.803 0.066 0.000 0.903 113 Q CB 0.659 29.418 28.738 0.034 0.000 1.195 113 Q HN 0.524 nan 8.270 nan 0.000 0.386 114 R N 4.430 124.900 120.500 -0.050 0.000 2.664 114 R HA 0.533 4.872 4.340 -0.001 0.000 0.286 114 R C -2.260 173.717 176.300 -0.539 0.000 0.967 114 R CA -1.873 53.978 56.100 -0.415 0.000 0.933 114 R CB 1.095 31.134 30.300 -0.436 0.000 1.146 114 R HN 0.551 nan 8.270 nan 0.000 0.468 115 P HA 0.010 nan 4.420 nan 0.000 0.274 115 P C -0.405 176.444 177.300 -0.751 0.000 1.246 115 P CA -0.315 62.081 63.100 -1.173 0.000 0.795 115 P CB 0.720 31.449 31.700 -1.619 0.000 1.006 116 D N 1.197 121.354 120.400 -0.406 0.000 2.149 116 D HA -0.278 4.362 4.640 -0.001 0.000 0.198 116 D C 1.704 177.917 176.300 -0.145 0.000 0.990 116 D CA 1.895 55.783 54.000 -0.187 0.000 0.839 116 D CB -1.620 39.166 40.800 -0.023 0.000 0.948 116 D HN 0.582 nan 8.370 nan 0.000 0.460 117 Y N -0.652 119.612 120.300 -0.059 0.000 2.509 117 Y HA 0.399 4.949 4.550 -0.001 0.000 0.293 117 Y C 2.418 178.312 175.900 -0.010 0.000 1.133 117 Y CA 0.210 58.280 58.100 -0.050 0.000 1.283 117 Y CB -0.904 37.520 38.460 -0.060 0.000 1.001 117 Y HN 0.073 nan 8.280 nan 0.000 0.555 118 A N 0.822 123.417 122.820 -0.375 0.000 1.978 118 A HA -0.176 4.144 4.320 -0.001 0.000 0.220 118 A C 1.513 179.094 177.584 -0.006 0.000 1.170 118 A CA 1.989 53.915 52.037 -0.184 0.000 0.636 118 A CB -0.565 18.107 19.000 -0.547 0.000 0.810 118 A HN 0.568 nan 8.150 nan 0.000 0.448 119 D N -2.094 118.290 120.400 -0.027 0.000 2.431 119 D HA 0.064 4.703 4.640 -0.001 0.000 0.213 119 D C -0.084 176.239 176.300 0.038 0.000 1.130 119 D CA -0.154 53.851 54.000 0.008 0.000 0.834 119 D CB -0.083 40.699 40.800 -0.029 0.000 0.985 119 D HN 0.522 nan 8.370 nan 0.000 0.504 120 H N 2.769 121.832 119.070 -0.012 0.000 2.646 120 H HA 0.080 4.635 4.556 -0.001 0.000 0.325 120 H C -1.394 173.930 175.328 -0.008 0.000 1.075 120 H CA -1.311 54.727 56.048 -0.016 0.000 1.421 120 H CB 2.069 31.812 29.762 -0.032 0.000 1.461 120 H HN -0.160 nan 8.280 nan 0.000 0.525 121 P HA -0.147 nan 4.420 nan 0.000 0.217 121 P C 1.074 178.446 177.300 0.121 0.000 1.148 121 P CA 1.126 64.216 63.100 -0.015 0.000 0.828 121 P CB 0.478 32.112 31.700 -0.109 0.000 0.783 122 L N -2.050 119.367 121.223 0.323 0.000 2.728 122 L HA 0.357 4.696 4.340 -0.001 0.000 0.238 122 L C 1.292 178.183 176.870 0.036 0.000 1.143 122 L CA 0.339 55.292 54.840 0.189 0.000 0.937 122 L CB -0.604 41.554 42.059 0.166 0.000 1.225 122 L HN 0.056 nan 8.230 nan 0.000 0.507 123 G N 0.971 109.822 108.800 0.087 0.000 2.198 123 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.260 123 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.260 123 G C 0.224 174.712 174.900 -0.687 0.000 1.025 123 G CA 0.179 45.217 45.100 -0.103 0.000 0.769 123 G HN 0.301 nan 8.290 nan 0.000 0.507 124 M N 0.477 119.523 119.600 -0.923 0.000 2.250 124 M HA 0.419 4.898 4.480 -0.001 0.000 0.344 124 M C 0.826 176.745 176.300 -0.636 0.000 1.150 124 M CA -0.007 54.577 55.300 -1.194 0.000 1.147 124 M CB 1.620 33.575 32.600 -1.076 0.000 1.498 124 M HN 0.141 nan 8.290 nan 0.000 0.461 125 S N 1.692 117.189 115.700 -0.339 0.000 2.474 125 S HA 0.188 4.657 4.470 -0.001 0.000 0.320 125 S C 0.745 175.374 174.600 0.049 0.000 1.067 125 S CA -0.576 57.654 58.200 0.050 0.000 1.127 125 S CB 0.296 63.672 63.200 0.294 0.000 0.971 125 S HN 0.765 nan 8.310 nan 0.000 0.472 126 E N 2.330 122.549 120.200 0.032 0.000 2.110 126 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 126 E C 2.088 178.733 176.600 0.076 0.000 0.988 126 E CA 1.539 57.969 56.400 0.049 0.000 0.804 126 E CB -0.023 29.713 29.700 0.061 0.000 0.745 126 E HN 0.874 nan 8.360 nan 0.000 0.458 127 S N 0.978 116.738 115.700 0.099 0.000 2.368 127 S HA -0.207 4.262 4.470 -0.001 0.000 0.225 127 S C 1.887 176.561 174.600 0.122 0.000 1.030 127 S CA 1.091 59.357 58.200 0.110 0.000 0.999 127 S CB -0.232 63.045 63.200 0.128 0.000 0.844 127 S HN 0.221 nan 8.310 nan 0.000 0.459 128 E N 1.227 121.516 120.200 0.149 0.000 2.047 128 E HA -0.118 4.232 4.350 -0.001 0.000 0.191 128 E C 2.553 179.213 176.600 0.100 0.000 0.987 128 E CA 1.208 57.696 56.400 0.145 0.000 0.799 128 E CB -0.197 29.627 29.700 0.206 0.000 0.752 128 E HN 0.665 nan 8.360 nan 0.000 0.449 129 Q N 0.098 119.953 119.800 0.092 0.000 2.124 129 Q HA -0.138 4.202 4.340 -0.001 0.000 0.202 129 Q C 2.153 178.181 176.000 0.047 0.000 0.977 129 Q CA 1.174 57.012 55.803 0.059 0.000 0.850 129 Q CB -0.155 28.613 28.738 0.051 0.000 0.901 129 Q HN 0.208 nan 8.270 nan 0.000 0.429 130 A N 0.505 123.359 122.820 0.056 0.000 2.131 130 A HA -0.116 4.204 4.320 -0.001 0.000 0.220 130 A C 1.705 179.317 177.584 0.047 0.000 1.158 130 A CA 1.035 53.101 52.037 0.049 0.000 0.665 130 A CB -0.218 18.816 19.000 0.056 0.000 0.795 130 A HN 0.311 nan 8.150 nan 0.000 0.460 131 L N -1.295 119.960 121.223 0.053 0.000 2.808 131 L HA 0.152 4.492 4.340 -0.001 0.000 0.246 131 L C 0.781 177.670 176.870 0.031 0.000 1.153 131 L CA -0.293 54.576 54.840 0.048 0.000 0.956 131 L CB 0.044 42.143 42.059 0.067 0.000 1.270 131 L HN 0.242 nan 8.230 nan 0.000 0.528 132 K N 1.162 121.576 120.400 0.023 0.000 2.472 132 K HA 0.137 4.456 4.320 -0.001 0.000 0.280 132 K C 1.156 177.754 176.600 -0.003 0.000 1.028 132 K CA 1.135 57.425 56.287 0.003 0.000 1.045 132 K CB 0.272 32.769 32.500 -0.005 0.000 0.902 132 K HN 0.242 nan 8.250 nan 0.000 0.478 133 G N 2.462 111.255 108.800 -0.013 0.000 2.195 133 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.246 133 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.246 133 G C 0.078 174.972 174.900 -0.010 0.000 0.984 133 G CA 0.395 45.486 45.100 -0.014 0.000 0.633 133 G HN 0.830 nan 8.290 nan 0.000 0.525 134 T N -0.958 113.595 114.554 -0.003 0.000 2.845 134 T HA 0.645 4.995 4.350 -0.001 0.000 0.288 134 T C 1.207 175.901 174.700 -0.011 0.000 0.980 134 T CA 0.683 62.783 62.100 0.001 0.000 1.071 134 T CB 1.736 70.613 68.868 0.015 0.000 0.941 134 T HN 1.054 nan 8.240 nan 0.000 0.487 135 S N 1.233 116.924 115.700 -0.016 0.000 2.539 135 S HA 0.132 4.601 4.470 -0.001 0.000 0.221 135 S C 0.600 175.180 174.600 -0.034 0.000 0.987 135 S CA -0.595 57.584 58.200 -0.036 0.000 0.929 135 S CB -0.316 62.863 63.200 -0.035 0.000 0.832 135 S HN 0.870 nan 8.310 nan 0.000 0.492 136 Q N 1.405 121.201 119.800 -0.008 0.000 2.311 136 Q HA 0.358 4.697 4.340 -0.001 0.000 0.272 136 Q C -0.983 175.013 176.000 -0.007 0.000 1.012 136 Q CA -0.002 55.805 55.803 0.007 0.000 0.891 136 Q CB 0.418 29.172 28.738 0.027 0.000 1.201 136 Q HN 0.522 nan 8.270 nan 0.000 0.391 137 I N 4.191 124.745 120.570 -0.026 0.000 2.354 137 I HA 0.263 4.433 4.170 -0.001 0.000 0.292 137 I C 0.098 176.225 176.117 0.017 0.000 0.989 137 I CA -0.696 60.549 61.300 -0.092 0.000 1.188 137 I CB 1.465 39.208 38.000 -0.428 0.000 1.342 137 I HN 0.572 nan 8.210 nan 0.000 0.457 138 K N 6.631 127.057 120.400 0.044 0.000 2.436 138 K HA 0.289 4.609 4.320 -0.001 0.000 0.275 138 K C -1.034 175.625 176.600 0.098 0.000 0.999 138 K CA -0.137 56.163 56.287 0.021 0.000 0.980 138 K CB 0.596 32.998 32.500 -0.165 0.000 0.919 138 K HN 0.571 nan 8.250 nan 0.000 0.484 139 L N 5.867 127.148 121.223 0.097 0.000 2.276 139 L HA 0.248 4.588 4.340 -0.001 0.000 0.286 139 L C -0.623 176.278 176.870 0.052 0.000 1.024 139 L CA -1.131 53.785 54.840 0.128 0.000 0.826 139 L CB 1.005 43.122 42.059 0.097 0.000 1.211 139 L HN 0.547 nan 8.230 nan 0.000 0.422 140 L N 2.806 124.060 121.223 0.051 0.000 2.456 140 L HA 0.140 4.479 4.340 -0.001 0.000 0.272 140 L C 0.907 177.791 176.870 0.022 0.000 1.189 140 L CA 0.641 55.495 54.840 0.023 0.000 0.846 140 L CB 1.083 43.160 42.059 0.029 0.000 1.111 140 L HN 0.687 nan 8.230 nan 0.000 0.475 141 S N 0.854 116.567 115.700 0.022 0.000 2.655 141 S HA 0.255 4.724 4.470 -0.001 0.000 0.265 141 S C 1.203 175.804 174.600 0.002 0.000 1.240 141 S CA -0.291 57.920 58.200 0.018 0.000 0.986 141 S CB 0.996 64.213 63.200 0.029 0.000 0.985 141 S HN 0.539 nan 8.310 nan 0.000 0.562 142 S N 0.270 115.969 115.700 -0.002 0.000 2.400 142 S HA -0.145 4.325 4.470 -0.001 0.000 0.232 142 S C 1.754 176.336 174.600 -0.029 0.000 1.025 142 S CA 1.424 59.614 58.200 -0.016 0.000 0.993 142 S CB -0.579 62.615 63.200 -0.011 0.000 0.808 142 S HN 0.859 nan 8.310 nan 0.000 0.478 143 E N 1.037 121.231 120.200 -0.010 0.000 2.047 143 E HA -0.190 4.159 4.350 -0.001 0.000 0.191 143 E C 1.207 177.770 176.600 -0.063 0.000 0.987 143 E CA 1.251 57.646 56.400 -0.008 0.000 0.799 143 E CB -0.043 29.683 29.700 0.043 0.000 0.752 143 E HN 0.344 nan 8.360 nan 0.000 0.449 144 D N 0.690 121.072 120.400 -0.029 0.000 2.117 144 D HA -0.162 4.477 4.640 -0.001 0.000 0.197 144 D C 2.109 178.220 176.300 -0.315 0.000 0.987 144 D CA 0.989 54.913 54.000 -0.126 0.000 0.829 144 D CB -0.217 40.626 40.800 0.072 0.000 0.961 144 D HN 0.326 nan 8.370 nan 0.000 0.460 145 I N 1.228 121.707 120.570 -0.152 0.000 2.226 145 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 145 I C 2.304 178.315 176.117 -0.176 0.000 1.100 145 I CA 0.990 62.212 61.300 -0.130 0.000 1.374 145 I CB -0.113 37.850 38.000 -0.062 0.000 1.057 145 I HN -0.097 nan 8.210 nan 0.000 0.413 146 E N 0.888 120.987 120.200 -0.167 0.000 2.110 146 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 146 E C 2.246 178.709 176.600 -0.229 0.000 0.988 146 E CA 1.369 57.679 56.400 -0.150 0.000 0.804 146 E CB -0.626 29.014 29.700 -0.100 0.000 0.745 146 E HN 0.555 nan 8.360 nan 0.000 0.458 147 G N 0.896 109.439 108.800 -0.429 0.000 2.418 147 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.217 147 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.217 147 G C 1.548 176.130 174.900 -0.531 0.000 1.158 147 G CA 0.785 45.499 45.100 -0.643 0.000 0.771 147 G HN 0.116 nan 8.290 nan 0.000 0.545 148 M N 0.212 119.497 119.600 -0.525 0.000 2.132 148 M HA 0.067 4.546 4.480 -0.001 0.000 0.263 148 M C 2.586 178.821 176.300 -0.109 0.000 1.065 148 M CA 0.953 56.128 55.300 -0.209 0.000 1.122 148 M CB -0.930 31.604 32.600 -0.111 0.000 1.365 148 M HN 0.203 nan 8.290 nan 0.000 0.411 149 R N -0.126 120.303 120.500 -0.118 0.000 2.081 149 R HA -0.169 4.170 4.340 -0.001 0.000 0.235 149 R C 2.174 178.442 176.300 -0.054 0.000 1.131 149 R CA 1.153 57.211 56.100 -0.070 0.000 0.960 149 R CB -0.577 29.682 30.300 -0.068 0.000 0.856 149 R HN 0.212 nan 8.270 nan 0.000 0.436 150 L N 0.295 121.475 121.223 -0.071 0.000 2.005 150 L HA -0.104 4.235 4.340 -0.001 0.000 0.207 150 L C 2.127 178.983 176.870 -0.023 0.000 1.072 150 L CA 1.528 56.342 54.840 -0.044 0.000 0.744 150 L CB -0.673 41.356 42.059 -0.049 0.000 0.895 150 L HN -0.035 nan 8.230 nan 0.000 0.433 151 V N -0.903 118.997 119.914 -0.023 0.000 2.407 151 V HA -0.315 3.805 4.120 -0.001 0.000 0.248 151 V C 2.504 178.612 176.094 0.022 0.000 1.055 151 V CA 2.126 64.428 62.300 0.004 0.000 1.049 151 V CB -0.254 31.582 31.823 0.022 0.000 0.662 151 V HN 0.746 nan 8.190 nan 0.000 0.455 152 C N -0.289 119.024 119.300 0.021 0.000 2.435 152 C HA -0.066 4.393 4.460 -0.001 0.000 0.279 152 C C 2.752 177.765 174.990 0.040 0.000 1.321 152 C CA 1.346 60.388 59.018 0.040 0.000 1.752 152 C CB -1.306 26.454 27.740 0.033 0.000 1.959 152 C HN 0.641 nan 8.230 nan 0.000 0.500 153 R N 0.667 121.180 120.500 0.021 0.000 2.075 153 R HA -0.062 4.277 4.340 -0.001 0.000 0.232 153 R C 2.017 178.336 176.300 0.031 0.000 1.126 153 R CA 1.361 57.475 56.100 0.024 0.000 0.963 153 R CB -0.256 30.048 30.300 0.007 0.000 0.858 153 R HN 0.483 nan 8.270 nan 0.000 0.435 154 L N 0.123 121.360 121.223 0.024 0.000 2.093 154 L HA -0.075 4.265 4.340 -0.001 0.000 0.208 154 L C 2.695 179.587 176.870 0.036 0.000 1.085 154 L CA 1.138 55.992 54.840 0.025 0.000 0.755 154 L CB -0.545 41.523 42.059 0.015 0.000 0.904 154 L HN 0.310 nan 8.230 nan 0.000 0.435 155 A N 0.496 123.343 122.820 0.045 0.000 1.902 155 A HA -0.253 4.067 4.320 -0.001 0.000 0.217 155 A C 2.349 179.978 177.584 0.075 0.000 1.181 155 A CA 1.873 53.944 52.037 0.058 0.000 0.623 155 A CB -0.472 18.567 19.000 0.066 0.000 0.818 155 A HN 0.328 nan 8.150 nan 0.000 0.443 156 R N 0.572 121.122 120.500 0.085 0.000 2.081 156 R HA -0.129 4.210 4.340 -0.001 0.000 0.235 156 R C 1.769 178.130 176.300 0.101 0.000 1.131 156 R CA 2.227 58.393 56.100 0.110 0.000 0.960 156 R CB -0.821 29.545 30.300 0.110 0.000 0.856 156 R HN 0.667 nan 8.270 nan 0.000 0.436 157 E N -0.495 119.748 120.200 0.071 0.000 2.085 157 E HA -0.156 4.193 4.350 -0.001 0.000 0.194 157 E C 1.874 178.505 176.600 0.051 0.000 0.994 157 E CA 1.672 58.107 56.400 0.058 0.000 0.801 157 E CB -0.038 29.684 29.700 0.037 0.000 0.743 157 E HN 0.170 nan 8.360 nan 0.000 0.453 158 V N 1.122 121.063 119.914 0.046 0.000 2.453 158 V HA -0.200 3.920 4.120 -0.001 0.000 0.247 158 V C 2.204 178.324 176.094 0.043 0.000 1.048 158 V CA 1.100 63.421 62.300 0.034 0.000 1.049 158 V CB -0.274 31.567 31.823 0.030 0.000 0.672 158 V HN 0.223 nan 8.190 nan 0.000 0.457 159 L N 0.450 121.720 121.223 0.078 0.000 2.083 159 L HA -0.148 4.192 4.340 -0.001 0.000 0.209 159 L C 2.020 178.930 176.870 0.066 0.000 1.083 159 L CA 1.991 56.895 54.840 0.107 0.000 0.752 159 L CB -0.835 41.325 42.059 0.168 0.000 0.899 159 L HN 0.288 nan 8.230 nan 0.000 0.433 160 D N -0.903 119.551 120.400 0.089 0.000 2.178 160 D HA -0.145 4.494 4.640 -0.001 0.000 0.201 160 D C 2.354 178.611 176.300 -0.072 0.000 0.980 160 D CA 1.420 55.450 54.000 0.050 0.000 0.842 160 D CB -0.181 40.716 40.800 0.161 0.000 0.948 160 D HN 0.284 nan 8.370 nan 0.000 0.472 161 V N 1.452 121.343 119.914 -0.038 0.000 2.295 161 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 161 V C 2.559 178.582 176.094 -0.118 0.000 1.049 161 V CA 1.798 64.061 62.300 -0.062 0.000 1.024 161 V CB -0.771 31.032 31.823 -0.033 0.000 0.648 161 V HN 0.185 nan 8.190 nan 0.000 0.447 162 A N 0.016 122.767 122.820 -0.114 0.000 1.908 162 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 162 A C 2.433 179.793 177.584 -0.373 0.000 1.181 162 A CA 2.155 54.096 52.037 -0.160 0.000 0.627 162 A CB -0.833 18.128 19.000 -0.064 0.000 0.818 162 A HN 0.589 nan 8.150 nan 0.000 0.445 163 A N -0.532 121.955 122.820 -0.554 0.000 1.940 163 A HA 0.077 4.396 4.320 -0.001 0.000 0.219 163 A C 2.312 179.526 177.584 -0.616 0.000 1.176 163 A CA 1.867 53.291 52.037 -1.021 0.000 0.631 163 A CB -1.300 16.908 19.000 -1.320 0.000 0.814 163 A HN 0.839 nan 8.150 nan 0.000 0.446 164 G N -1.438 107.145 108.800 -0.361 0.000 2.679 164 G HA2 0.028 3.988 3.960 -0.001 0.000 0.212 164 G HA3 0.028 3.988 3.960 -0.001 0.000 0.212 164 G C 1.300 176.096 174.900 -0.173 0.000 1.137 164 G CA 0.810 45.786 45.100 -0.207 0.000 0.787 164 G HN 0.511 nan 8.290 nan 0.000 0.534 165 M N 0.451 119.927 119.600 -0.206 0.000 2.382 165 M HA 0.297 4.776 4.480 -0.001 0.000 0.247 165 M C -0.096 176.115 176.300 -0.147 0.000 1.104 165 M CA -0.057 55.156 55.300 -0.145 0.000 1.030 165 M CB 0.724 33.252 32.600 -0.119 0.000 1.424 165 M HN -0.078 nan 8.290 nan 0.000 0.486 166 I N 4.120 124.556 120.570 -0.224 0.000 2.578 166 I HA 0.052 4.222 4.170 -0.001 0.000 0.286 166 I C 0.227 176.292 176.117 -0.087 0.000 1.126 166 I CA 0.802 61.995 61.300 -0.178 0.000 1.380 166 I CB -1.324 36.501 38.000 -0.292 0.000 1.408 166 I HN 0.333 nan 8.210 nan 0.000 0.532 167 K N 6.537 126.910 120.400 -0.046 0.000 2.610 167 K HA 0.572 4.892 4.320 -0.001 0.000 0.278 167 K C -3.339 173.257 176.600 -0.007 0.000 0.964 167 K CA -1.684 54.593 56.287 -0.016 0.000 0.859 167 K CB 1.471 33.958 32.500 -0.021 0.000 1.434 167 K HN -0.044 nan 8.250 nan 0.000 0.410 168 P HA 0.032 nan 4.420 nan 0.000 0.265 168 P C 0.632 177.930 177.300 -0.003 0.000 1.187 168 P CA 1.819 64.922 63.100 0.004 0.000 0.766 168 P CB 0.624 32.329 31.700 0.009 0.000 0.820 169 G N 0.889 109.685 108.800 -0.006 0.000 2.284 169 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.230 169 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.230 169 G C 0.103 174.997 174.900 -0.011 0.000 1.021 169 G CA -0.070 45.026 45.100 -0.007 0.000 0.619 169 G HN 0.544 nan 8.290 nan 0.000 0.510 170 V N 3.054 122.959 119.914 -0.015 0.000 2.614 170 V HA 0.532 4.651 4.120 -0.001 0.000 0.291 170 V C 1.248 177.330 176.094 -0.020 0.000 1.049 170 V CA 0.424 62.714 62.300 -0.017 0.000 1.038 170 V CB 1.179 32.986 31.823 -0.025 0.000 0.980 170 V HN 0.818 nan 8.190 nan 0.000 0.481 171 T N 0.381 114.927 114.554 -0.013 0.000 2.918 171 T HA 0.206 4.555 4.350 -0.001 0.000 0.283 171 T C 1.340 176.035 174.700 -0.009 0.000 1.001 171 T CA 0.104 62.192 62.100 -0.020 0.000 1.041 171 T CB 1.332 70.194 68.868 -0.010 0.000 1.028 171 T HN 0.852 nan 8.240 nan 0.000 0.511 172 T N -1.047 113.500 114.554 -0.012 0.000 2.881 172 T HA -0.087 4.262 4.350 -0.001 0.000 0.270 172 T C 1.542 176.257 174.700 0.025 0.000 1.068 172 T CA 1.143 63.248 62.100 0.008 0.000 1.131 172 T CB -0.541 68.335 68.868 0.012 0.000 0.871 172 T HN 0.760 nan 8.240 nan 0.000 0.479 173 E N 1.113 121.327 120.200 0.023 0.000 2.153 173 E HA -0.135 4.214 4.350 -0.001 0.000 0.194 173 E C 2.327 178.958 176.600 0.052 0.000 0.988 173 E CA 1.063 57.480 56.400 0.029 0.000 0.811 173 E CB -0.037 29.674 29.700 0.019 0.000 0.746 173 E HN 0.696 nan 8.360 nan 0.000 0.466 174 E N 0.244 120.474 120.200 0.050 0.000 2.106 174 E HA -0.163 4.186 4.350 -0.001 0.000 0.192 174 E C 2.116 178.753 176.600 0.063 0.000 0.984 174 E CA 0.729 57.173 56.400 0.073 0.000 0.806 174 E CB -0.007 29.717 29.700 0.039 0.000 0.750 174 E HN 0.304 nan 8.360 nan 0.000 0.458 175 I N 1.279 121.868 120.570 0.033 0.000 2.179 175 I HA -0.270 3.899 4.170 -0.001 0.000 0.242 175 I C 2.321 178.469 176.117 0.052 0.000 1.088 175 I CA 1.462 62.773 61.300 0.018 0.000 1.357 175 I CB -0.230 37.773 38.000 0.004 0.000 1.051 175 I HN 0.088 nan 8.210 nan 0.000 0.409 176 D N 0.062 120.505 120.400 0.071 0.000 2.117 176 D HA -0.295 4.345 4.640 -0.001 0.000 0.197 176 D C 2.180 178.569 176.300 0.148 0.000 0.987 176 D CA 1.481 55.536 54.000 0.092 0.000 0.829 176 D CB -0.094 40.746 40.800 0.066 0.000 0.961 176 D HN 0.410 nan 8.370 nan 0.000 0.460 177 H N -0.948 118.132 119.070 0.017 0.000 2.353 177 H HA -0.104 4.452 4.556 -0.001 0.000 0.300 177 H C 1.972 177.337 175.328 0.061 0.000 1.090 177 H CA 1.105 57.169 56.048 0.027 0.000 1.327 177 H CB 0.046 29.811 29.762 0.005 0.000 1.383 177 H HN 0.254 nan 8.280 nan 0.000 0.508 178 A N 0.321 123.172 122.820 0.053 0.000 1.902 178 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 178 A C 2.649 180.243 177.584 0.017 0.000 1.181 178 A CA 1.429 53.441 52.037 -0.042 0.000 0.623 178 A CB -0.803 18.166 19.000 -0.051 0.000 0.818 178 A HN 0.325 nan 8.150 nan 0.000 0.443 179 V N -0.584 119.366 119.914 0.059 0.000 2.295 179 V HA -0.288 3.831 4.120 -0.001 0.000 0.246 179 V C 2.454 178.595 176.094 0.079 0.000 1.049 179 V CA 2.552 64.888 62.300 0.059 0.000 1.024 179 V CB -0.955 30.911 31.823 0.072 0.000 0.648 179 V HN 0.828 nan 8.190 nan 0.000 0.447 180 H N -0.040 119.048 119.070 0.030 0.000 2.290 180 H HA -0.159 4.397 4.556 -0.001 0.000 0.298 180 H C 2.054 177.390 175.328 0.013 0.000 1.087 180 H CA 2.159 58.218 56.048 0.018 0.000 1.291 180 H CB -0.238 29.561 29.762 0.061 0.000 1.369 180 H HN 0.314 nan 8.280 nan 0.000 0.492 181 L N -0.575 120.703 121.223 0.091 0.000 2.141 181 L HA -0.100 4.239 4.340 -0.001 0.000 0.209 181 L C 2.761 179.608 176.870 -0.038 0.000 1.094 181 L CA 0.839 55.680 54.840 0.001 0.000 0.763 181 L CB -0.560 41.496 42.059 -0.005 0.000 0.908 181 L HN 0.415 nan 8.230 nan 0.000 0.437 182 A N -0.944 121.860 122.820 -0.027 0.000 1.969 182 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 182 A C 2.391 179.957 177.584 -0.031 0.000 1.169 182 A CA 1.542 53.565 52.037 -0.023 0.000 0.635 182 A CB -0.941 18.052 19.000 -0.012 0.000 0.810 182 A HN 0.506 nan 8.150 nan 0.000 0.445 183 C N -0.945 118.319 119.300 -0.060 0.000 2.462 183 C HA -0.056 4.404 4.460 -0.001 0.000 0.278 183 C C 2.474 177.417 174.990 -0.079 0.000 1.253 183 C CA 0.933 59.908 59.018 -0.072 0.000 1.713 183 C CB -1.266 26.401 27.740 -0.123 0.000 2.049 183 C HN 0.595 nan 8.230 nan 0.000 0.477 184 I N 2.080 122.566 120.570 -0.139 0.000 2.264 184 I HA -0.171 3.999 4.170 -0.001 0.000 0.248 184 I C 2.609 178.731 176.117 0.009 0.000 1.111 184 I CA 1.741 62.981 61.300 -0.101 0.000 1.382 184 I CB -0.890 37.016 38.000 -0.157 0.000 1.060 184 I HN 0.272 nan 8.210 nan 0.000 0.418 185 A N -0.015 122.806 122.820 0.002 0.000 2.070 185 A HA -0.131 4.189 4.320 -0.001 0.000 0.220 185 A C 2.196 179.797 177.584 0.030 0.000 1.159 185 A CA 1.260 53.312 52.037 0.026 0.000 0.656 185 A CB -0.493 18.511 19.000 0.008 0.000 0.800 185 A HN 0.408 nan 8.150 nan 0.000 0.453 186 R N -0.458 120.054 120.500 0.019 0.000 2.466 186 R HA 0.151 4.490 4.340 -0.001 0.000 0.279 186 R C -0.311 176.009 176.300 0.033 0.000 0.976 186 R CA -0.050 56.062 56.100 0.020 0.000 1.081 186 R CB 0.019 30.325 30.300 0.010 0.000 1.215 186 R HN 0.451 nan 8.270 nan 0.000 0.546 187 N N 0.210 118.949 118.700 0.064 0.000 2.727 187 N HA -0.175 4.565 4.740 -0.001 0.000 0.249 187 N C -0.969 174.575 175.510 0.056 0.000 1.048 187 N CA 0.933 54.042 53.050 0.098 0.000 0.714 187 N CB -1.463 37.084 38.487 0.100 0.000 0.959 187 N HN 0.244 nan 8.380 nan 0.000 0.544 188 C N 0.176 119.495 119.300 0.031 0.000 2.614 188 C HA 0.517 4.976 4.460 -0.001 0.000 0.320 188 C C 0.453 175.476 174.990 0.056 0.000 1.200 188 C CA -1.080 57.964 59.018 0.043 0.000 1.700 188 C CB 1.428 29.182 27.740 0.023 0.000 2.275 188 C HN 0.398 nan 8.230 nan 0.000 0.492 189 Y N 4.104 124.416 120.300 0.019 0.000 2.323 189 Y HA 0.442 4.991 4.550 -0.001 0.000 0.331 189 Y C -2.102 173.816 175.900 0.030 0.000 1.092 189 Y CA -2.103 56.006 58.100 0.015 0.000 1.150 189 Y CB 1.339 39.837 38.460 0.064 0.000 1.200 189 Y HN 0.481 nan 8.280 nan 0.000 0.472 190 P HA 0.062 nan 4.420 nan 0.000 0.277 190 P C 0.068 177.357 177.300 -0.019 0.000 1.354 190 P CA 0.260 63.258 63.100 -0.171 0.000 0.891 190 P CB 1.247 32.852 31.700 -0.159 0.000 1.058 191 S N 5.010 120.804 115.700 0.158 0.000 2.400 191 S HA -0.149 4.320 4.470 -0.001 0.000 0.234 191 S C -0.687 174.088 174.600 0.291 0.000 1.049 191 S CA 1.806 60.130 58.200 0.206 0.000 1.039 191 S CB -1.804 61.181 63.200 -0.358 0.000 0.856 191 S HN 0.503 nan 8.310 nan 0.000 0.465 192 P HA 0.037 nan 4.420 nan 0.000 0.221 192 P C 0.353 177.891 177.300 0.397 0.000 1.150 192 P CA 0.320 63.549 63.100 0.215 0.000 0.800 192 P CB -0.027 31.663 31.700 -0.016 0.000 0.787 193 L N 0.757 122.205 121.223 0.375 0.000 2.597 193 L HA 0.060 4.399 4.340 -0.001 0.000 0.271 193 L C 0.704 177.880 176.870 0.511 0.000 1.157 193 L CA 0.607 55.658 54.840 0.351 0.000 0.928 193 L CB -1.648 40.478 42.059 0.112 0.000 1.216 193 L HN 0.042 nan 8.230 nan 0.000 0.481 194 N N 2.972 121.916 118.700 0.407 0.000 2.800 194 N HA -0.333 4.406 4.740 -0.001 0.000 0.250 194 N C -0.598 175.184 175.510 0.453 0.000 1.078 194 N CA 1.143 54.422 53.050 0.382 0.000 0.804 194 N CB -1.742 36.950 38.487 0.341 0.000 1.135 194 N HN 0.611 nan 8.380 nan 0.000 0.565 195 Y N 1.296 121.777 120.300 0.302 0.000 2.587 195 Y HA 0.257 4.806 4.550 -0.001 0.000 0.344 195 Y C 0.042 176.105 175.900 0.271 0.000 1.061 195 Y CA 0.254 58.332 58.100 -0.037 0.000 1.370 195 Y CB -0.604 37.801 38.460 -0.092 0.000 1.163 195 Y HN 0.237 nan 8.280 nan 0.000 0.527 196 Y N 4.512 124.696 120.300 -0.194 0.000 3.491 196 Y HA -0.435 4.114 4.550 -0.001 0.000 0.215 196 Y C 0.876 176.959 175.900 0.304 0.000 1.219 196 Y CA 1.202 59.286 58.100 -0.026 0.000 1.485 196 Y CB -1.962 36.405 38.460 -0.156 0.000 1.450 196 Y HN 0.928 nan 8.280 nan 0.000 0.603 197 N N -3.266 115.610 118.700 0.294 0.000 2.850 197 N HA -0.285 4.454 4.740 -0.001 0.000 0.249 197 N C -0.020 175.680 175.510 0.317 0.000 1.060 197 N CA 0.391 53.617 53.050 0.293 0.000 0.825 197 N CB -0.977 37.660 38.487 0.251 0.000 1.132 197 N HN 0.391 nan 8.380 nan 0.000 0.564 198 F N 2.972 122.995 119.950 0.122 0.000 2.608 198 F HA 0.091 4.617 4.527 -0.001 0.000 0.380 198 F C -1.029 174.698 175.800 -0.123 0.000 1.083 198 F CA -1.526 56.263 58.000 -0.353 0.000 1.266 198 F CB 0.820 39.390 39.000 -0.717 0.000 1.076 198 F HN -0.041 nan 8.300 nan 0.000 0.574 199 P HA -0.050 nan 4.420 nan 0.000 0.241 199 P C -0.332 176.776 177.300 -0.319 0.000 1.191 199 P CA 0.995 63.868 63.100 -0.378 0.000 0.771 199 P CB 0.407 31.907 31.700 -0.334 0.000 0.929 200 K N -1.056 119.098 120.400 -0.411 0.000 2.261 200 K HA 0.419 4.739 4.320 -0.001 0.000 0.242 200 K C 0.891 177.613 176.600 0.202 0.000 1.083 200 K CA -0.714 55.523 56.287 -0.083 0.000 0.880 200 K CB 0.788 33.232 32.500 -0.093 0.000 1.353 200 K HN -0.319 nan 8.250 nan 0.000 0.486 201 S N -0.149 115.649 115.700 0.164 0.000 2.556 201 S HA 0.089 4.558 4.470 -0.001 0.000 0.216 201 S C 0.515 175.212 174.600 0.162 0.000 0.970 201 S CA -0.375 57.932 58.200 0.178 0.000 0.912 201 S CB -0.478 62.853 63.200 0.217 0.000 0.790 201 S HN 0.647 nan 8.310 nan 0.000 0.504 202 C N -1.114 118.309 119.300 0.204 0.000 3.306 202 C HA 0.739 5.199 4.460 -0.001 0.000 0.335 202 C C -0.915 174.179 174.990 0.174 0.000 1.382 202 C CA -1.584 57.511 59.018 0.129 0.000 1.254 202 C CB 0.469 28.269 27.740 0.100 0.000 1.555 202 C HN 0.202 nan 8.230 nan 0.000 0.463 203 C N 2.281 121.625 119.300 0.072 0.000 2.329 203 C HA 0.872 5.331 4.460 -0.001 0.000 0.329 203 C C 0.517 175.553 174.990 0.077 0.000 1.275 203 C CA 0.046 59.123 59.018 0.098 0.000 1.726 203 C CB 0.748 28.486 27.740 -0.004 0.000 2.291 203 C HN 1.062 nan 8.230 nan 0.000 0.514 204 T N 0.360 114.967 114.554 0.088 0.000 2.833 204 T HA 0.557 4.906 4.350 -0.001 0.000 0.297 204 T C -0.528 174.178 174.700 0.010 0.000 1.015 204 T CA -0.311 61.816 62.100 0.046 0.000 0.963 204 T CB 0.891 69.791 68.868 0.053 0.000 0.955 204 T HN 0.519 nan 8.240 nan 0.000 0.449 205 S N 2.764 118.443 115.700 -0.034 0.000 2.566 205 S HA 0.550 5.020 4.470 -0.001 0.000 0.324 205 S C -0.029 174.525 174.600 -0.076 0.000 1.081 205 S CA -0.723 57.429 58.200 -0.079 0.000 1.105 205 S CB 1.095 64.219 63.200 -0.126 0.000 0.981 205 S HN 0.718 nan 8.310 nan 0.000 0.464 206 V N 4.842 124.720 119.914 -0.060 0.000 2.472 206 V HA 0.364 4.484 4.120 -0.001 0.000 0.290 206 V C 0.847 176.921 176.094 -0.034 0.000 1.037 206 V CA -0.599 61.681 62.300 -0.035 0.000 0.908 206 V CB 1.063 32.880 31.823 -0.010 0.000 0.985 206 V HN 0.947 nan 8.190 nan 0.000 0.454 207 N N 3.471 122.157 118.700 -0.024 0.000 1.482 207 N HA -0.312 4.428 4.740 -0.001 0.000 0.143 207 N C 1.567 177.061 175.510 -0.026 0.000 0.494 207 N CA 2.210 55.252 53.050 -0.013 0.000 1.128 207 N CB -0.691 37.806 38.487 0.017 0.000 1.360 207 N HN 0.967 nan 8.380 nan 0.000 0.441 208 E N 2.236 122.436 120.200 0.001 0.000 2.478 208 E HA 0.000 4.349 4.350 -0.001 0.000 0.198 208 E C 0.213 176.782 176.600 -0.051 0.000 1.046 208 E CA 0.423 56.823 56.400 0.001 0.000 0.870 208 E CB -0.197 29.539 29.700 0.060 0.000 0.818 208 E HN 0.356 nan 8.360 nan 0.000 0.527 209 V N 2.593 122.446 119.914 -0.102 0.000 2.439 209 V HA 0.024 4.143 4.120 -0.001 0.000 0.271 209 V C 1.751 177.744 176.094 -0.169 0.000 1.040 209 V CA -0.079 62.108 62.300 -0.189 0.000 1.002 209 V CB 0.690 32.373 31.823 -0.233 0.000 1.000 209 V HN 0.149 nan 8.190 nan 0.000 0.477 210 I N 4.040 124.502 120.570 -0.179 0.000 2.233 210 I HA -0.038 4.132 4.170 -0.001 0.000 0.243 210 I C 1.005 176.954 176.117 -0.280 0.000 1.093 210 I CA 1.366 62.555 61.300 -0.185 0.000 1.380 210 I CB 0.119 38.036 38.000 -0.138 0.000 1.067 210 I HN 0.877 nan 8.210 nan 0.000 0.413 211 C N -2.910 116.168 119.300 -0.369 0.000 3.231 211 C HA 0.340 4.800 4.460 -0.001 0.000 0.343 211 C C 0.275 175.070 174.990 -0.324 0.000 1.349 211 C CA -0.919 57.832 59.018 -0.444 0.000 1.209 211 C CB 1.029 28.302 27.740 -0.779 0.000 1.475 211 C HN 0.694 nan 8.230 nan 0.000 0.460 212 H N -0.757 118.222 119.070 -0.150 0.000 2.899 212 H HA -0.123 4.433 4.556 -0.001 0.000 0.282 212 H C 0.937 176.330 175.328 0.108 0.000 1.198 212 H CA 0.553 56.586 56.048 -0.025 0.000 1.140 212 H CB -1.335 28.502 29.762 0.125 0.000 1.317 212 H HN 1.269 nan 8.280 nan 0.000 0.375 213 G N 0.800 109.668 108.800 0.114 0.000 2.441 213 G HA2 0.375 4.335 3.960 -0.001 0.000 0.243 213 G HA3 0.375 4.335 3.960 -0.001 0.000 0.243 213 G C 0.259 175.280 174.900 0.202 0.000 1.281 213 G CA -0.373 44.771 45.100 0.072 0.000 0.854 213 G HN 0.323 nan 8.290 nan 0.000 0.560 214 I N 3.644 124.320 120.570 0.178 0.000 2.325 214 I HA 0.167 4.336 4.170 -0.001 0.000 0.291 214 I C -1.928 174.245 176.117 0.093 0.000 1.019 214 I CA -1.901 59.464 61.300 0.108 0.000 1.302 214 I CB 2.004 40.019 38.000 0.024 0.000 1.401 214 I HN 0.241 nan 8.210 nan 0.000 0.485 215 P HA -0.017 nan 4.420 nan 0.000 0.262 215 P C -1.273 176.061 177.300 0.057 0.000 1.182 215 P CA 0.289 63.424 63.100 0.057 0.000 0.761 215 P CB 0.431 32.161 31.700 0.050 0.000 0.795 216 D N 1.347 121.783 120.400 0.059 0.000 2.958 216 D HA 0.236 4.875 4.640 -0.001 0.000 0.306 216 D C 0.358 176.687 176.300 0.049 0.000 1.226 216 D CA -0.665 53.385 54.000 0.083 0.000 1.032 216 D CB 0.530 41.409 40.800 0.131 0.000 1.400 216 D HN 0.056 nan 8.370 nan 0.000 0.587 217 R N -0.980 119.569 120.500 0.083 0.000 2.313 217 R HA 0.146 4.486 4.340 -0.001 0.000 0.199 217 R C 0.651 176.938 176.300 -0.021 0.000 0.958 217 R CA -0.171 55.967 56.100 0.063 0.000 1.047 217 R CB -0.075 30.296 30.300 0.118 0.000 0.955 217 R HN 0.199 nan 8.270 nan 0.000 0.481 218 R N 2.521 122.892 120.500 -0.215 0.000 2.347 218 R HA 0.129 4.468 4.340 -0.001 0.000 0.304 218 R C -2.476 173.689 176.300 -0.225 0.000 1.072 218 R CA -1.667 54.119 56.100 -0.524 0.000 0.980 218 R CB 0.571 30.309 30.300 -0.936 0.000 0.986 218 R HN -0.169 nan 8.270 nan 0.000 0.448 219 P HA 0.067 nan 4.420 nan 0.000 0.280 219 P C -0.513 176.745 177.300 -0.070 0.000 1.244 219 P CA -0.218 62.839 63.100 -0.071 0.000 0.784 219 P CB 0.688 32.367 31.700 -0.035 0.000 0.913 220 L N 2.904 124.101 121.223 -0.043 0.000 2.483 220 L HA 0.051 4.390 4.340 -0.001 0.000 0.276 220 L C 0.969 177.831 176.870 -0.013 0.000 1.213 220 L CA 0.480 55.305 54.840 -0.025 0.000 0.843 220 L CB -0.078 41.976 42.059 -0.008 0.000 1.107 220 L HN 0.333 nan 8.230 nan 0.000 0.487 221 Q N 1.420 121.218 119.800 -0.003 0.000 2.309 221 Q HA 0.239 4.578 4.340 -0.001 0.000 0.264 221 Q C -0.710 175.301 176.000 0.019 0.000 1.008 221 Q CA -0.953 54.854 55.803 0.006 0.000 0.853 221 Q CB 2.235 30.976 28.738 0.005 0.000 1.314 221 Q HN 0.385 nan 8.270 nan 0.000 0.448 222 E N 0.336 120.547 120.200 0.018 0.000 2.529 222 E HA 0.067 4.416 4.350 -0.001 0.000 0.259 222 E C 0.752 177.366 176.600 0.023 0.000 0.966 222 E CA 1.902 58.316 56.400 0.022 0.000 0.937 222 E CB -0.060 29.649 29.700 0.015 0.000 0.923 222 E HN 0.754 nan 8.360 nan 0.000 0.468 223 G N 3.918 112.736 108.800 0.029 0.000 2.234 223 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.235 223 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.235 223 G C -0.062 174.863 174.900 0.042 0.000 0.997 223 G CA 0.028 45.141 45.100 0.022 0.000 0.623 223 G HN 0.632 nan 8.290 nan 0.000 0.514 224 D N 0.972 121.404 120.400 0.054 0.000 2.357 224 D HA 0.535 5.175 4.640 -0.001 0.000 0.242 224 D C 1.119 177.484 176.300 0.108 0.000 1.153 224 D CA 0.600 54.636 54.000 0.061 0.000 0.918 224 D CB 0.972 41.799 40.800 0.045 0.000 1.181 224 D HN 0.808 nan 8.370 nan 0.000 0.435 225 I N -1.966 118.657 120.570 0.088 0.000 2.509 225 I HA 0.637 4.807 4.170 -0.001 0.000 0.293 225 I C -0.858 175.276 176.117 0.029 0.000 1.020 225 I CA -1.025 60.336 61.300 0.103 0.000 1.088 225 I CB 2.106 40.152 38.000 0.077 0.000 1.267 225 I HN 0.013 nan 8.210 nan 0.000 0.430 226 V N 5.639 125.570 119.914 0.029 0.000 2.686 226 V HA 0.458 4.577 4.120 -0.001 0.000 0.306 226 V C -1.277 174.791 176.094 -0.042 0.000 1.065 226 V CA -0.364 61.944 62.300 0.012 0.000 0.894 226 V CB 1.960 33.827 31.823 0.073 0.000 1.004 226 V HN 0.961 nan 8.190 nan 0.000 0.424 227 N N 4.996 123.621 118.700 -0.126 0.000 2.430 227 N HA 0.527 5.267 4.740 -0.001 0.000 0.292 227 N C -1.402 174.063 175.510 -0.076 0.000 1.051 227 N CA -0.205 52.704 53.050 -0.235 0.000 0.917 227 N CB 2.028 40.334 38.487 -0.303 0.000 1.164 227 N HN 0.494 nan 8.380 nan 0.000 0.484 228 V N 2.976 122.876 119.914 -0.023 0.000 2.409 228 V HA 0.239 4.359 4.120 -0.001 0.000 0.291 228 V C -0.315 175.789 176.094 0.017 0.000 1.020 228 V CA -0.856 61.492 62.300 0.080 0.000 0.848 228 V CB 1.402 33.368 31.823 0.239 0.000 0.990 228 V HN 0.619 nan 8.190 nan 0.000 0.430 229 D N 4.699 125.107 120.400 0.014 0.000 2.256 229 D HA 0.475 5.114 4.640 -0.001 0.000 0.240 229 D C -0.930 175.400 176.300 0.049 0.000 1.062 229 D CA -0.294 53.716 54.000 0.017 0.000 0.832 229 D CB 1.484 42.291 40.800 0.011 0.000 1.135 229 D HN 0.194 nan 8.370 nan 0.000 0.484 230 I N 2.459 123.067 120.570 0.062 0.000 2.474 230 I HA 0.378 4.548 4.170 -0.001 0.000 0.294 230 I C -0.004 176.152 176.117 0.066 0.000 1.005 230 I CA -0.472 60.866 61.300 0.064 0.000 1.113 230 I CB 1.786 39.827 38.000 0.069 0.000 1.289 230 I HN 0.277 nan 8.210 nan 0.000 0.436 231 T N 6.409 120.982 114.554 0.032 0.000 3.071 231 T HA 0.619 4.969 4.350 -0.001 0.000 0.311 231 T C -0.666 174.019 174.700 -0.024 0.000 1.042 231 T CA -0.406 61.680 62.100 -0.023 0.000 1.028 231 T CB 1.961 70.715 68.868 -0.189 0.000 1.068 231 T HN 0.109 nan 8.240 nan 0.000 0.451 232 L N 2.630 123.866 121.223 0.022 0.000 2.333 232 L HA 0.671 5.010 4.340 -0.001 0.000 0.269 232 L C -1.029 175.900 176.870 0.098 0.000 1.010 232 L CA -0.954 53.921 54.840 0.059 0.000 0.818 232 L CB 1.318 43.401 42.059 0.040 0.000 1.306 232 L HN 0.698 nan 8.230 nan 0.000 0.430 233 Y N 2.150 122.416 120.300 -0.057 0.000 2.338 233 Y HA 0.727 5.277 4.550 -0.001 0.000 0.333 233 Y C -0.779 175.063 175.900 -0.098 0.000 0.968 233 Y CA -0.849 57.121 58.100 -0.215 0.000 1.123 233 Y CB 1.256 39.533 38.460 -0.305 0.000 1.165 233 Y HN 0.619 nan 8.280 nan 0.000 0.452 234 R N 4.655 124.865 120.500 -0.484 0.000 2.515 234 R HA 0.331 4.671 4.340 -0.001 0.000 0.291 234 R C -0.691 175.378 176.300 -0.385 0.000 1.046 234 R CA -0.436 55.467 56.100 -0.328 0.000 0.914 234 R CB 0.613 30.848 30.300 -0.109 0.000 1.191 234 R HN 0.764 nan 8.270 nan 0.000 0.435 235 N N 3.161 121.644 118.700 -0.362 0.000 2.727 235 N HA -0.210 4.529 4.740 -0.001 0.000 0.249 235 N C 0.518 175.773 175.510 -0.425 0.000 1.048 235 N CA 2.225 55.125 53.050 -0.251 0.000 0.714 235 N CB -1.051 37.415 38.487 -0.036 0.000 0.959 235 N HN 1.223 nan 8.380 nan 0.000 0.544 236 G N -2.701 105.587 108.800 -0.853 0.000 2.176 236 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.253 236 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.253 236 G C -0.287 174.117 174.900 -0.827 0.000 0.979 236 G CA 0.503 45.135 45.100 -0.781 0.000 0.641 236 G HN 0.513 nan 8.290 nan 0.000 0.530 237 Y N -0.103 119.908 120.300 -0.481 0.000 2.446 237 Y HA 0.725 5.275 4.550 -0.001 0.000 0.345 237 Y C 0.474 176.260 175.900 -0.190 0.000 0.984 237 Y CA -1.046 56.961 58.100 -0.155 0.000 1.058 237 Y CB 1.496 39.913 38.460 -0.072 0.000 1.220 237 Y HN 0.238 nan 8.280 nan 0.000 0.455 238 H N 0.185 119.409 119.070 0.258 0.000 2.472 238 H HA 0.676 5.231 4.556 -0.001 0.000 0.338 238 H C -0.047 175.339 175.328 0.097 0.000 1.133 238 H CA -0.671 55.462 56.048 0.141 0.000 1.216 238 H CB 1.670 31.452 29.762 0.033 0.000 1.497 238 H HN 0.858 nan 8.280 nan 0.000 0.500 239 G N 1.488 110.383 108.800 0.159 0.000 2.609 239 G HA2 0.396 4.356 3.960 -0.001 0.000 0.308 239 G HA3 0.396 4.356 3.960 -0.001 0.000 0.308 239 G C -1.409 173.550 174.900 0.098 0.000 1.369 239 G CA -0.446 44.723 45.100 0.114 0.000 0.958 239 G HN 0.582 nan 8.290 nan 0.000 0.499 240 D N 1.189 121.658 120.400 0.116 0.000 2.787 240 D HA 0.690 5.329 4.640 -0.001 0.000 0.246 240 D C -0.270 176.101 176.300 0.119 0.000 1.150 240 D CA -0.341 53.739 54.000 0.134 0.000 0.864 240 D CB 1.790 42.725 40.800 0.225 0.000 1.481 240 D HN 0.593 nan 8.370 nan 0.000 0.509 241 L N 0.917 122.201 121.223 0.102 0.000 2.775 241 L HA 0.788 5.127 4.340 -0.001 0.000 0.263 241 L C -1.871 175.019 176.870 0.033 0.000 1.017 241 L CA -1.066 53.814 54.840 0.066 0.000 0.891 241 L CB 2.046 44.155 42.059 0.083 0.000 1.482 241 L HN 0.441 nan 8.230 nan 0.000 0.410 242 N N -1.342 117.340 118.700 -0.031 0.000 2.710 242 N HA 0.652 5.391 4.740 -0.001 0.000 0.257 242 N C -1.951 173.437 175.510 -0.202 0.000 1.327 242 N CA -0.746 52.248 53.050 -0.093 0.000 0.861 242 N CB 2.264 40.684 38.487 -0.111 0.000 1.532 242 N HN 0.870 nan 8.380 nan 0.000 0.499 243 E N -0.455 119.503 120.200 -0.404 0.000 2.383 243 E HA 0.476 4.826 4.350 -0.001 0.000 0.275 243 E C -1.199 174.626 176.600 -1.292 0.000 0.918 243 E CA -0.969 54.968 56.400 -0.772 0.000 0.764 243 E CB 2.287 31.726 29.700 -0.434 0.000 1.252 243 E HN 0.597 nan 8.360 nan 0.000 0.449 244 T N 1.858 115.437 114.554 -1.626 0.000 2.829 244 T HA 0.533 4.882 4.350 -0.001 0.000 0.282 244 T C -0.888 173.225 174.700 -0.979 0.000 0.990 244 T CA -0.343 61.071 62.100 -1.142 0.000 1.028 244 T CB 0.200 68.489 68.868 -0.964 0.000 0.951 244 T HN 0.166 nan 8.240 nan 0.000 0.460 245 F N 1.276 121.063 119.950 -0.271 0.000 2.579 245 F HA 0.674 5.200 4.527 -0.001 0.000 0.324 245 F C -0.379 175.339 175.800 -0.138 0.000 1.058 245 F CA -1.597 56.282 58.000 -0.203 0.000 0.944 245 F CB 1.002 39.951 39.000 -0.086 0.000 1.245 245 F HN 0.377 nan 8.300 nan 0.000 0.477 246 F N 0.914 121.024 119.950 0.266 0.000 2.399 246 F HA 0.551 5.078 4.527 -0.001 0.000 0.334 246 F C -0.016 175.856 175.800 0.120 0.000 1.097 246 F CA -1.462 56.627 58.000 0.148 0.000 1.076 246 F CB 1.151 40.240 39.000 0.147 0.000 1.162 246 F HN -0.047 nan 8.300 nan 0.000 0.495 247 V N 3.560 123.637 119.914 0.272 0.000 2.304 247 V HA 0.596 4.715 4.120 -0.001 0.000 0.269 247 V C 0.635 176.799 176.094 0.117 0.000 1.036 247 V CA -0.049 62.340 62.300 0.148 0.000 0.840 247 V CB 0.207 32.086 31.823 0.094 0.000 1.036 247 V HN 1.103 nan 8.190 nan 0.000 0.466 248 G N 5.347 114.212 108.800 0.107 0.000 2.547 248 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.271 248 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.271 248 G C -0.161 174.775 174.900 0.061 0.000 1.209 248 G CA -0.269 44.873 45.100 0.071 0.000 0.959 248 G HN 0.615 nan 8.290 nan 0.000 0.563 249 E N 0.700 120.911 120.200 0.017 0.000 2.259 249 E HA 0.481 4.830 4.350 -0.001 0.000 0.281 249 E C 0.725 177.287 176.600 -0.063 0.000 1.027 249 E CA 0.142 56.523 56.400 -0.031 0.000 0.838 249 E CB 1.556 31.242 29.700 -0.024 0.000 1.066 249 E HN 1.282 nan 8.360 nan 0.000 0.401 250 V N -0.860 118.956 119.914 -0.163 0.000 3.046 250 V HA 0.489 4.608 4.120 -0.001 0.000 0.316 250 V C -0.165 175.834 176.094 -0.158 0.000 1.104 250 V CA -1.250 60.948 62.300 -0.170 0.000 1.006 250 V CB 1.804 33.458 31.823 -0.283 0.000 1.058 250 V HN 0.571 nan 8.190 nan 0.000 0.440 251 D N 0.247 120.591 120.400 -0.095 0.000 2.398 251 D HA 0.184 4.823 4.640 -0.001 0.000 0.247 251 D C 0.563 176.825 176.300 -0.063 0.000 1.227 251 D CA -0.237 53.726 54.000 -0.060 0.000 0.980 251 D CB 0.348 41.136 40.800 -0.020 0.000 1.106 251 D HN 0.518 nan 8.370 nan 0.000 0.493 252 D N 0.289 120.674 120.400 -0.025 0.000 2.182 252 D HA -0.093 4.547 4.640 -0.001 0.000 0.201 252 D C 2.104 178.429 176.300 0.041 0.000 0.986 252 D CA 1.548 55.550 54.000 0.002 0.000 0.847 252 D CB -0.530 40.280 40.800 0.018 0.000 0.942 252 D HN 0.688 nan 8.370 nan 0.000 0.467 253 G N 0.975 109.806 108.800 0.050 0.000 2.418 253 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.217 253 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.217 253 G C 1.755 176.711 174.900 0.093 0.000 1.158 253 G CA 1.119 46.279 45.100 0.100 0.000 0.771 253 G HN 0.384 nan 8.290 nan 0.000 0.545 254 A N 0.801 123.645 122.820 0.040 0.000 1.902 254 A HA 0.012 4.331 4.320 -0.001 0.000 0.217 254 A C 2.443 180.093 177.584 0.110 0.000 1.181 254 A CA 1.575 53.642 52.037 0.049 0.000 0.623 254 A CB -0.364 18.644 19.000 0.014 0.000 0.818 254 A HN 0.355 nan 8.150 nan 0.000 0.443 255 R N -0.470 120.046 120.500 0.026 0.000 2.081 255 R HA -0.127 4.212 4.340 -0.001 0.000 0.235 255 R C 2.391 178.819 176.300 0.213 0.000 1.131 255 R CA 1.640 57.818 56.100 0.129 0.000 0.960 255 R CB -0.293 30.018 30.300 0.018 0.000 0.856 255 R HN 0.610 nan 8.270 nan 0.000 0.436 256 K N 0.863 121.373 120.400 0.184 0.000 2.057 256 K HA -0.163 4.157 4.320 -0.001 0.000 0.207 256 K C 2.089 178.843 176.600 0.256 0.000 1.049 256 K CA 1.081 57.520 56.287 0.255 0.000 0.931 256 K CB -0.095 32.584 32.500 0.297 0.000 0.714 256 K HN 0.020 nan 8.250 nan 0.000 0.440 257 L N 1.015 122.285 121.223 0.079 0.000 1.994 257 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 257 L C 2.055 178.815 176.870 -0.183 0.000 1.071 257 L CA 1.492 56.113 54.840 -0.366 0.000 0.745 257 L CB -0.487 41.322 42.059 -0.416 0.000 0.892 257 L HN 0.001 nan 8.230 nan 0.000 0.431 258 V N -0.432 119.437 119.914 -0.074 0.000 2.343 258 V HA -0.303 3.817 4.120 -0.001 0.000 0.247 258 V C 2.600 178.587 176.094 -0.179 0.000 1.051 258 V CA 1.842 64.042 62.300 -0.166 0.000 1.036 258 V CB -0.714 30.900 31.823 -0.348 0.000 0.654 258 V HN 0.598 nan 8.190 nan 0.000 0.451 259 Q N 0.436 120.228 119.800 -0.013 0.000 2.050 259 Q HA -0.191 4.148 4.340 -0.001 0.000 0.202 259 Q C 2.183 178.338 176.000 0.258 0.000 0.980 259 Q CA 2.705 58.646 55.803 0.230 0.000 0.840 259 Q CB -0.749 28.195 28.738 0.344 0.000 0.898 259 Q HN 0.619 nan 8.270 nan 0.000 0.424 260 T N -0.242 114.455 114.554 0.239 0.000 2.746 260 T HA -0.126 4.224 4.350 -0.001 0.000 0.267 260 T C 1.720 176.572 174.700 0.254 0.000 1.039 260 T CA 1.703 63.980 62.100 0.295 0.000 1.142 260 T CB -0.586 68.494 68.868 0.354 0.000 0.866 260 T HN 0.413 nan 8.240 nan 0.000 0.444 261 T N 0.966 115.610 114.554 0.149 0.000 2.746 261 T HA -0.114 4.236 4.350 -0.001 0.000 0.267 261 T C 1.626 176.424 174.700 0.164 0.000 1.039 261 T CA 1.190 63.383 62.100 0.155 0.000 1.142 261 T CB -0.502 68.458 68.868 0.153 0.000 0.866 261 T HN 0.444 nan 8.240 nan 0.000 0.444 262 Y N 2.057 122.304 120.300 -0.090 0.000 2.181 262 Y HA -0.126 4.424 4.550 -0.001 0.000 0.288 262 Y C 2.251 178.067 175.900 -0.140 0.000 1.146 262 Y CA 1.318 59.158 58.100 -0.433 0.000 1.164 262 Y CB -0.295 37.781 38.460 -0.641 0.000 0.982 262 Y HN 0.317 nan 8.280 nan 0.000 0.515 263 E N -1.237 118.941 120.200 -0.036 0.000 2.110 263 E HA -0.221 4.128 4.350 -0.001 0.000 0.193 263 E C 2.341 178.834 176.600 -0.178 0.000 0.988 263 E CA 1.254 57.581 56.400 -0.123 0.000 0.804 263 E CB -0.410 29.320 29.700 0.050 0.000 0.745 263 E HN 0.458 nan 8.360 nan 0.000 0.458 264 C N 0.644 119.949 119.300 0.008 0.000 2.432 264 C HA -0.125 4.335 4.460 -0.001 0.000 0.277 264 C C 2.630 177.592 174.990 -0.047 0.000 1.249 264 C CA 0.386 59.426 59.018 0.037 0.000 1.725 264 C CB -0.803 27.017 27.740 0.133 0.000 2.028 264 C HN 0.431 nan 8.230 nan 0.000 0.477 265 L N 0.401 121.566 121.223 -0.097 0.000 2.017 265 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 265 L C 2.329 179.109 176.870 -0.150 0.000 1.073 265 L CA 2.146 56.928 54.840 -0.097 0.000 0.745 265 L CB -0.665 41.337 42.059 -0.096 0.000 0.894 265 L HN 0.168 nan 8.230 nan 0.000 0.432 266 M N -0.950 118.462 119.600 -0.313 0.000 2.175 266 M HA -0.159 4.321 4.480 -0.001 0.000 0.264 266 M C 2.264 178.463 176.300 -0.169 0.000 1.063 266 M CA 1.453 56.586 55.300 -0.279 0.000 1.119 266 M CB -1.233 31.107 32.600 -0.433 0.000 1.377 266 M HN 0.436 nan 8.290 nan 0.000 0.415 267 Q N -0.374 119.326 119.800 -0.167 0.000 2.119 267 Q HA -0.059 4.280 4.340 -0.001 0.000 0.201 267 Q C 2.199 178.164 176.000 -0.059 0.000 0.972 267 Q CA 1.567 57.297 55.803 -0.122 0.000 0.847 267 Q CB -0.180 28.464 28.738 -0.157 0.000 0.903 267 Q HN 0.565 nan 8.270 nan 0.000 0.433 268 A N 0.888 123.689 122.820 -0.032 0.000 1.898 268 A HA -0.143 4.177 4.320 -0.001 0.000 0.216 268 A C 1.997 179.599 177.584 0.030 0.000 1.181 268 A CA 0.952 53.005 52.037 0.025 0.000 0.620 268 A CB -0.530 18.515 19.000 0.075 0.000 0.819 268 A HN 0.284 nan 8.150 nan 0.000 0.442 269 I N 0.072 120.641 120.570 -0.001 0.000 2.286 269 I HA -0.227 3.943 4.170 -0.001 0.000 0.248 269 I C 1.426 177.528 176.117 -0.024 0.000 1.115 269 I CA 1.360 62.653 61.300 -0.012 0.000 1.392 269 I CB -0.444 37.525 38.000 -0.051 0.000 1.065 269 I HN 0.236 nan 8.210 nan 0.000 0.418 270 D N 1.031 121.406 120.400 -0.041 0.000 2.310 270 D HA -0.088 4.551 4.640 -0.001 0.000 0.212 270 D C 1.981 178.266 176.300 -0.024 0.000 0.965 270 D CA 1.095 55.071 54.000 -0.040 0.000 0.879 270 D CB 0.049 40.818 40.800 -0.053 0.000 0.921 270 D HN 0.356 nan 8.370 nan 0.000 0.510 271 A N 0.109 122.922 122.820 -0.011 0.000 2.238 271 A HA 0.122 4.442 4.320 -0.001 0.000 0.210 271 A C 0.993 178.578 177.584 0.002 0.000 1.179 271 A CA -0.113 51.920 52.037 -0.007 0.000 0.827 271 A CB 0.328 19.326 19.000 -0.003 0.000 0.856 271 A HN 0.016 nan 8.150 nan 0.000 0.488 272 V N 2.049 121.979 119.914 0.026 0.000 2.508 272 V HA 0.374 4.494 4.120 -0.001 0.000 0.281 272 V C 0.134 176.242 176.094 0.022 0.000 1.041 272 V CA 0.438 62.771 62.300 0.056 0.000 1.016 272 V CB 0.011 31.911 31.823 0.128 0.000 0.984 272 V HN 0.730 nan 8.190 nan 0.000 0.478 273 K N 4.255 124.656 120.400 0.003 0.000 2.736 273 K HA 0.451 4.771 4.320 -0.001 0.000 0.290 273 K C -3.425 173.150 176.600 -0.042 0.000 1.033 273 K CA -1.824 54.455 56.287 -0.014 0.000 0.852 273 K CB 1.186 33.672 32.500 -0.022 0.000 1.494 273 K HN 0.205 nan 8.250 nan 0.000 0.378 274 P HA 0.041 nan 4.420 nan 0.000 0.264 274 P C 0.602 177.859 177.300 -0.072 0.000 1.183 274 P CA 1.833 64.891 63.100 -0.070 0.000 0.763 274 P CB 0.591 32.254 31.700 -0.062 0.000 0.807 275 G N 0.891 109.639 108.800 -0.086 0.000 2.234 275 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.235 275 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.235 275 G C 0.052 174.898 174.900 -0.090 0.000 0.997 275 G CA -0.187 44.869 45.100 -0.073 0.000 0.623 275 G HN 0.536 nan 8.290 nan 0.000 0.514 276 V N 2.601 122.440 119.914 -0.126 0.000 2.583 276 V HA 0.425 4.544 4.120 -0.001 0.000 0.287 276 V C 1.150 177.109 176.094 -0.225 0.000 1.051 276 V CA -0.501 61.712 62.300 -0.145 0.000 1.010 276 V CB 1.271 33.014 31.823 -0.134 0.000 0.988 276 V HN 0.382 nan 8.190 nan 0.000 0.478 277 R N 3.077 123.482 120.500 -0.158 0.000 2.438 277 R HA 0.174 4.513 4.340 -0.001 0.000 0.287 277 R C 0.349 176.537 176.300 -0.188 0.000 1.077 277 R CA -0.226 55.788 56.100 -0.143 0.000 1.034 277 R CB 0.497 30.760 30.300 -0.060 0.000 0.993 277 R HN 0.671 nan 8.270 nan 0.000 0.459 278 Y N 2.145 122.374 120.300 -0.117 0.000 2.315 278 Y HA -0.225 4.324 4.550 -0.001 0.000 0.288 278 Y C 2.413 178.226 175.900 -0.144 0.000 1.154 278 Y CA 1.599 59.592 58.100 -0.179 0.000 1.229 278 Y CB -0.218 38.087 38.460 -0.258 0.000 0.980 278 Y HN 0.556 nan 8.280 nan 0.000 0.540 279 R N 0.228 120.735 120.500 0.011 0.000 2.285 279 R HA -0.137 4.203 4.340 -0.001 0.000 0.213 279 R C 1.606 177.876 176.300 -0.051 0.000 1.068 279 R CA 1.437 57.510 56.100 -0.045 0.000 1.004 279 R CB -0.274 30.000 30.300 -0.043 0.000 0.873 279 R HN 0.199 nan 8.270 nan 0.000 0.467 280 E N 1.803 121.978 120.200 -0.041 0.000 2.152 280 E HA -0.042 4.308 4.350 -0.001 0.000 0.192 280 E C 1.910 178.501 176.600 -0.014 0.000 0.983 280 E CA 0.867 57.248 56.400 -0.032 0.000 0.818 280 E CB -0.178 29.498 29.700 -0.039 0.000 0.758 280 E HN 0.450 nan 8.360 nan 0.000 0.467 281 L N -0.372 120.850 121.223 -0.002 0.000 2.042 281 L HA -0.121 4.218 4.340 -0.001 0.000 0.210 281 L C 2.444 179.337 176.870 0.039 0.000 1.076 281 L CA 1.383 56.247 54.840 0.040 0.000 0.749 281 L CB -0.914 41.203 42.059 0.097 0.000 0.893 281 L HN 0.321 nan 8.230 nan 0.000 0.432 282 G N -0.126 108.664 108.800 -0.016 0.000 2.432 282 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.219 282 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.219 282 G C 1.401 176.312 174.900 0.018 0.000 1.135 282 G CA 0.586 45.669 45.100 -0.030 0.000 0.767 282 G HN 0.340 nan 8.290 nan 0.000 0.550 283 N N 0.754 119.459 118.700 0.008 0.000 2.120 283 N HA -0.049 4.690 4.740 -0.001 0.000 0.188 283 N C 2.234 177.772 175.510 0.047 0.000 1.024 283 N CA 0.840 53.907 53.050 0.028 0.000 0.852 283 N CB -0.217 38.278 38.487 0.014 0.000 1.003 283 N HN 0.350 nan 8.380 nan 0.000 0.424 284 I N 1.110 121.706 120.570 0.043 0.000 2.179 284 I HA -0.218 3.952 4.170 -0.001 0.000 0.242 284 I C 2.112 178.278 176.117 0.082 0.000 1.088 284 I CA 0.920 62.250 61.300 0.050 0.000 1.357 284 I CB -0.234 37.784 38.000 0.031 0.000 1.051 284 I HN 0.015 nan 8.210 nan 0.000 0.409 285 I N 0.294 120.920 120.570 0.094 0.000 2.142 285 I HA -0.351 3.818 4.170 -0.001 0.000 0.240 285 I C 2.742 178.949 176.117 0.151 0.000 1.078 285 I CA 1.606 62.983 61.300 0.127 0.000 1.343 285 I CB -0.459 37.626 38.000 0.142 0.000 1.046 285 I HN 0.329 nan 8.210 nan 0.000 0.405 286 Q N 1.320 121.200 119.800 0.133 0.000 2.124 286 Q HA -0.281 4.058 4.340 -0.001 0.000 0.202 286 Q C 2.247 178.317 176.000 0.117 0.000 0.977 286 Q CA 1.764 57.645 55.803 0.130 0.000 0.850 286 Q CB -0.024 28.783 28.738 0.116 0.000 0.901 286 Q HN 0.330 nan 8.270 nan 0.000 0.429 287 K N -0.756 119.709 120.400 0.109 0.000 2.044 287 K HA -0.286 4.033 4.320 -0.001 0.000 0.210 287 K C 2.031 178.712 176.600 0.134 0.000 1.049 287 K CA 1.958 58.306 56.287 0.101 0.000 0.927 287 K CB -0.251 32.303 32.500 0.090 0.000 0.713 287 K HN 0.326 nan 8.250 nan 0.000 0.443 288 H N -0.432 118.674 119.070 0.061 0.000 2.395 288 H HA 0.091 4.646 4.556 -0.001 0.000 0.299 288 H C 1.606 176.995 175.328 0.103 0.000 1.070 288 H CA 1.628 57.717 56.048 0.069 0.000 1.356 288 H CB -0.077 29.724 29.762 0.066 0.000 1.401 288 H HN 0.337 nan 8.280 nan 0.000 0.524 289 A N 0.161 123.060 122.820 0.131 0.000 1.873 289 A HA -0.199 4.120 4.320 -0.001 0.000 0.215 289 A C 2.314 179.946 177.584 0.078 0.000 1.186 289 A CA 1.687 53.814 52.037 0.150 0.000 0.616 289 A CB -0.693 18.435 19.000 0.213 0.000 0.823 289 A HN 0.605 nan 8.150 nan 0.000 0.442 290 Q N -0.715 119.122 119.800 0.061 0.000 2.170 290 Q HA -0.087 4.252 4.340 -0.001 0.000 0.203 290 Q C 2.078 178.050 176.000 -0.046 0.000 0.976 290 Q CA 1.293 57.109 55.803 0.022 0.000 0.858 290 Q CB -0.316 28.447 28.738 0.042 0.000 0.907 290 Q HN 0.635 nan 8.270 nan 0.000 0.433 291 A N 0.526 123.311 122.820 -0.059 0.000 2.067 291 A HA -0.110 4.209 4.320 -0.001 0.000 0.219 291 A C 1.384 178.868 177.584 -0.166 0.000 1.158 291 A CA 1.151 53.136 52.037 -0.087 0.000 0.661 291 A CB -0.146 18.820 19.000 -0.058 0.000 0.801 291 A HN 0.393 nan 8.150 nan 0.000 0.452 292 N N -0.981 117.569 118.700 -0.250 0.000 2.214 292 N HA 0.183 4.922 4.740 -0.001 0.000 0.214 292 N C 0.836 175.910 175.510 -0.727 0.000 1.132 292 N CA 0.745 53.549 53.050 -0.409 0.000 0.856 292 N CB 0.666 38.942 38.487 -0.352 0.000 1.020 292 N HN 0.546 nan 8.380 nan 0.000 0.509 293 G N 0.972 109.507 108.800 -0.443 0.000 2.147 293 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.244 293 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.244 293 G C -0.323 174.375 174.900 -0.335 0.000 1.005 293 G CA 0.074 44.946 45.100 -0.380 0.000 0.713 293 G HN 0.209 nan 8.290 nan 0.000 0.515 294 F N 0.759 120.722 119.950 0.021 0.000 2.575 294 F HA 0.805 5.331 4.527 -0.001 0.000 0.330 294 F C 0.831 176.673 175.800 0.070 0.000 1.056 294 F CA -1.038 56.988 58.000 0.044 0.000 0.964 294 F CB 1.821 40.842 39.000 0.036 0.000 1.258 294 F HN 0.293 nan 8.300 nan 0.000 0.484 295 S N -0.130 115.762 115.700 0.320 0.000 2.681 295 S HA 0.866 5.336 4.470 -0.001 0.000 0.299 295 S C -1.144 173.597 174.600 0.234 0.000 1.113 295 S CA -0.761 57.595 58.200 0.260 0.000 1.013 295 S CB 1.720 65.107 63.200 0.311 0.000 1.076 295 S HN 0.345 nan 8.310 nan 0.000 0.534 296 V N 1.953 121.994 119.914 0.212 0.000 2.384 296 V HA 0.352 4.471 4.120 -0.001 0.000 0.287 296 V C -0.033 176.197 176.094 0.227 0.000 1.020 296 V CA -0.897 61.522 62.300 0.198 0.000 0.850 296 V CB 1.408 33.348 31.823 0.195 0.000 0.987 296 V HN 0.831 nan 8.190 nan 0.000 0.436 297 V N 6.461 126.531 119.914 0.260 0.000 2.673 297 V HA 0.093 4.212 4.120 -0.001 0.000 0.303 297 V C 1.322 177.592 176.094 0.293 0.000 1.046 297 V CA 0.529 63.020 62.300 0.319 0.000 1.126 297 V CB 0.595 32.587 31.823 0.282 0.000 0.934 297 V HN 0.888 nan 8.190 nan 0.000 0.487 298 R N 1.838 122.466 120.500 0.213 0.000 2.307 298 R HA 0.112 4.452 4.340 -0.001 0.000 0.200 298 R C 1.798 178.162 176.300 0.108 0.000 0.893 298 R CA 0.282 56.393 56.100 0.018 0.000 1.042 298 R CB 0.181 30.056 30.300 -0.708 0.000 1.059 298 R HN 0.654 nan 8.270 nan 0.000 0.530 299 S N -0.009 115.753 115.700 0.104 0.000 2.527 299 S HA 0.096 4.566 4.470 -0.001 0.000 0.222 299 S C -0.457 173.865 174.600 -0.464 0.000 0.985 299 S CA 0.627 58.724 58.200 -0.173 0.000 0.921 299 S CB 0.078 63.119 63.200 -0.265 0.000 0.772 299 S HN 0.165 nan 8.310 nan 0.000 0.529 300 Y N -0.426 119.941 120.300 0.112 0.000 2.462 300 Y HA 0.528 5.078 4.550 -0.001 0.000 0.346 300 Y C 0.054 176.039 175.900 0.142 0.000 0.976 300 Y CA -1.237 56.917 58.100 0.089 0.000 1.044 300 Y CB 1.179 39.664 38.460 0.040 0.000 1.230 300 Y HN -0.023 nan 8.280 nan 0.000 0.455 301 C N 0.410 119.847 119.300 0.229 0.000 3.108 301 C HA 0.856 5.315 4.460 -0.001 0.000 0.321 301 C C 0.886 176.004 174.990 0.213 0.000 1.357 301 C CA -1.085 57.966 59.018 0.055 0.000 1.562 301 C CB 1.547 29.231 27.740 -0.094 0.000 2.003 301 C HN 1.079 nan 8.230 nan 0.000 0.460 302 G N -0.430 108.403 108.800 0.054 0.000 2.651 302 G HA2 0.560 4.519 3.960 -0.001 0.000 0.260 302 G HA3 0.560 4.519 3.960 -0.001 0.000 0.260 302 G C -0.868 174.148 174.900 0.194 0.000 1.216 302 G CA 0.130 45.360 45.100 0.218 0.000 0.913 302 G HN 1.093 nan 8.290 nan 0.000 0.535 303 H N -3.341 115.832 119.070 0.170 0.000 3.042 303 H HA 0.590 5.146 4.556 -0.001 0.000 0.346 303 H C 0.152 175.554 175.328 0.124 0.000 1.294 303 H CA -0.667 55.444 56.048 0.106 0.000 1.141 303 H CB 0.595 30.448 29.762 0.152 0.000 1.872 303 H HN 0.799 nan 8.280 nan 0.000 0.541 304 G N 0.520 109.395 108.800 0.124 0.000 2.594 304 G HA2 0.434 4.393 3.960 -0.001 0.000 0.243 304 G HA3 0.434 4.393 3.960 -0.001 0.000 0.243 304 G C -0.673 174.292 174.900 0.109 0.000 1.229 304 G CA -0.289 44.875 45.100 0.106 0.000 0.843 304 G HN 0.885 nan 8.290 nan 0.000 0.578 305 I N 0.963 121.557 120.570 0.039 0.000 2.753 305 I HA 0.498 4.668 4.170 -0.001 0.000 0.291 305 I C -0.199 175.945 176.117 0.045 0.000 1.425 305 I CA -0.727 60.569 61.300 -0.007 0.000 1.039 305 I CB 1.555 39.648 38.000 0.154 0.000 1.349 305 I HN 1.006 nan 8.210 nan 0.000 0.430 306 H N 4.643 123.889 119.070 0.294 0.000 5.351 306 H HA 0.260 4.816 4.556 -0.001 0.000 0.088 306 H C -0.113 175.455 175.328 0.401 0.000 1.319 306 H CA -0.333 55.926 56.048 0.352 0.000 0.326 306 H CB -0.243 29.701 29.762 0.304 0.000 1.671 306 H HN 0.227 nan 8.280 nan 0.000 0.099 307 K N 0.925 121.702 120.400 0.629 0.000 2.366 307 K HA 0.247 4.567 4.320 -0.001 0.000 0.198 307 K C -0.103 176.735 176.600 0.397 0.000 1.044 307 K CA 0.524 57.024 56.287 0.356 0.000 0.973 307 K CB 0.230 32.877 32.500 0.244 0.000 0.767 307 K HN 0.144 nan 8.250 nan 0.000 0.475 308 L N -0.043 121.332 121.223 0.254 0.000 2.334 308 L HA 0.205 4.545 4.340 -0.001 0.000 0.273 308 L C 0.719 177.604 176.870 0.026 0.000 1.013 308 L CA -0.712 54.229 54.840 0.167 0.000 0.816 308 L CB 0.852 42.955 42.059 0.074 0.000 1.278 308 L HN -0.110 nan 8.230 nan 0.000 0.431 309 F N 1.194 120.890 119.950 -0.423 0.000 2.128 309 F HA 0.009 4.536 4.527 -0.001 0.000 0.295 309 F C 0.715 176.079 175.800 -0.725 0.000 1.100 309 F CA 0.866 58.355 58.000 -0.852 0.000 1.260 309 F CB -0.074 38.315 39.000 -1.018 0.000 1.009 309 F HN 0.424 nan 8.300 nan 0.000 0.476 310 H N -1.212 117.795 119.070 -0.105 0.000 2.744 310 H HA 0.523 5.078 4.556 -0.001 0.000 0.339 310 H C -0.266 175.039 175.328 -0.038 0.000 1.004 310 H CA -0.242 55.703 56.048 -0.173 0.000 1.257 310 H CB 1.833 31.349 29.762 -0.409 0.000 1.552 310 H HN -0.048 nan 8.280 nan 0.000 0.522 311 T N 0.820 115.435 114.554 0.102 0.000 2.648 311 T HA 0.671 5.021 4.350 -0.001 0.000 0.304 311 T C -0.907 173.814 174.700 0.036 0.000 1.312 311 T CA -0.202 61.929 62.100 0.053 0.000 1.023 311 T CB 0.447 69.327 68.868 0.021 0.000 1.612 311 T HN 0.692 nan 8.240 nan 0.000 0.487 312 A N 2.838 125.662 122.820 0.007 0.000 2.498 312 A HA 0.564 4.883 4.320 -0.001 0.000 0.239 312 A C -2.278 175.232 177.584 -0.123 0.000 1.068 312 A CA -0.631 51.364 52.037 -0.070 0.000 0.766 312 A CB -0.412 18.546 19.000 -0.069 0.000 1.003 312 A HN 0.595 nan 8.150 nan 0.000 0.497 313 P HA 0.205 nan 4.420 nan 0.000 0.282 313 P C -0.944 176.190 177.300 -0.276 0.000 1.259 313 P CA -0.736 62.110 63.100 -0.424 0.000 0.826 313 P CB 0.944 32.055 31.700 -0.982 0.000 1.064 314 N N 0.751 119.317 118.700 -0.222 0.000 2.444 314 N HA 0.260 4.999 4.740 -0.001 0.000 0.271 314 N C -1.101 174.289 175.510 -0.200 0.000 1.069 314 N CA -0.361 52.606 53.050 -0.137 0.000 0.965 314 N CB 0.283 38.705 38.487 -0.107 0.000 1.092 314 N HN 0.018 nan 8.380 nan 0.000 0.476 315 V N 5.784 125.596 119.914 -0.170 0.000 2.289 315 V HA 0.393 4.513 4.120 -0.001 0.000 0.272 315 V C -2.156 173.709 176.094 -0.382 0.000 1.026 315 V CA -1.635 60.540 62.300 -0.209 0.000 0.807 315 V CB 0.873 32.649 31.823 -0.079 0.000 1.044 315 V HN 0.732 nan 8.190 nan 0.000 0.443 316 P HA 0.197 nan 4.420 nan 0.000 0.272 316 P C 0.306 177.232 177.300 -0.624 0.000 1.223 316 P CA -0.007 62.721 63.100 -0.620 0.000 0.784 316 P CB 0.497 31.697 31.700 -0.833 0.000 0.923 317 H N 0.321 119.272 119.070 -0.200 0.000 2.586 317 H HA 0.114 4.669 4.556 -0.001 0.000 0.273 317 H C 0.329 175.641 175.328 -0.027 0.000 0.997 317 H CA 0.227 56.243 56.048 -0.053 0.000 1.177 317 H CB -0.284 29.518 29.762 0.066 0.000 1.471 317 H HN 0.487 nan 8.280 nan 0.000 0.538 318 Y N -0.123 120.207 120.300 0.050 0.000 2.488 318 Y HA 0.712 5.262 4.550 -0.001 0.000 0.325 318 Y C 0.256 176.143 175.900 -0.021 0.000 1.204 318 Y CA -1.903 56.193 58.100 -0.006 0.000 1.229 318 Y CB 0.616 39.016 38.460 -0.099 0.000 1.274 318 Y HN -0.055 nan 8.280 nan 0.000 0.493 319 A N 1.611 124.533 122.820 0.171 0.000 2.386 319 A HA 0.368 4.687 4.320 -0.001 0.000 0.248 319 A C 0.255 177.907 177.584 0.114 0.000 1.082 319 A CA -0.535 51.555 52.037 0.089 0.000 0.789 319 A CB -0.303 18.740 19.000 0.071 0.000 1.025 319 A HN 0.940 nan 8.150 nan 0.000 0.490 320 K N -0.331 120.096 120.400 0.044 0.000 3.150 320 K HA -0.228 4.091 4.320 -0.001 0.000 0.267 320 K C -0.261 176.378 176.600 0.064 0.000 1.028 320 K CA 1.013 57.325 56.287 0.041 0.000 0.753 320 K CB -1.732 30.794 32.500 0.043 0.000 1.288 320 K HN 1.025 nan 8.250 nan 0.000 0.473 321 N N 0.325 119.021 118.700 -0.007 0.000 2.476 321 N HA 0.237 4.976 4.740 -0.001 0.000 0.276 321 N C 0.056 175.544 175.510 -0.037 0.000 1.204 321 N CA -0.969 52.063 53.050 -0.030 0.000 0.974 321 N CB 0.663 38.920 38.487 -0.384 0.000 1.204 321 N HN 0.241 nan 8.380 nan 0.000 0.543 322 K N -0.936 119.448 120.400 -0.026 0.000 2.814 322 K HA 0.490 4.809 4.320 -0.001 0.000 0.213 322 K C -0.385 176.189 176.600 -0.044 0.000 1.113 322 K CA -0.821 55.451 56.287 -0.025 0.000 1.145 322 K CB 0.216 32.712 32.500 -0.007 0.000 0.948 322 K HN 0.546 nan 8.250 nan 0.000 0.464 323 A N 0.998 123.775 122.820 -0.073 0.000 2.540 323 A HA 0.202 4.522 4.320 -0.001 0.000 0.239 323 A C 0.081 177.643 177.584 -0.036 0.000 1.061 323 A CA -0.251 51.741 52.037 -0.076 0.000 0.758 323 A CB 0.293 19.237 19.000 -0.093 0.000 0.991 323 A HN 0.259 nan 8.150 nan 0.000 0.502 324 V N 2.432 122.319 119.914 -0.045 0.000 2.439 324 V HA 0.732 4.851 4.120 -0.001 0.000 0.282 324 V C 0.767 176.867 176.094 0.010 0.000 1.039 324 V CA 0.908 63.198 62.300 -0.018 0.000 0.913 324 V CB 0.546 32.350 31.823 -0.030 0.000 0.983 324 V HN 1.949 nan 8.190 nan 0.000 0.460 325 G N 3.454 112.299 108.800 0.076 0.000 2.428 325 G HA2 0.191 4.150 3.960 -0.001 0.000 0.681 325 G HA3 0.191 4.150 3.960 -0.001 0.000 0.681 325 G C -1.599 173.450 174.900 0.248 0.000 1.340 325 G CA -0.551 44.658 45.100 0.181 0.000 0.915 325 G HN 0.764 nan 8.290 nan 0.000 0.645 326 V N 2.240 122.283 119.914 0.215 0.000 2.588 326 V HA 0.622 4.742 4.120 -0.001 0.000 0.304 326 V C 0.848 176.963 176.094 0.036 0.000 1.042 326 V CA -0.736 61.581 62.300 0.027 0.000 0.877 326 V CB 1.848 33.680 31.823 0.015 0.000 0.996 326 V HN 0.873 nan 8.190 nan 0.000 0.425 327 M N 4.200 123.616 119.600 -0.306 0.000 2.249 327 M HA 0.319 4.798 4.480 -0.001 0.000 0.340 327 M C -0.190 176.028 176.300 -0.137 0.000 1.166 327 M CA 0.858 56.041 55.300 -0.195 0.000 1.115 327 M CB 0.271 32.670 32.600 -0.335 0.000 1.606 327 M HN 0.553 nan 8.290 nan 0.000 0.448 328 K N 0.948 121.139 120.400 -0.348 0.000 2.527 328 K HA 0.277 4.597 4.320 -0.001 0.000 0.260 328 K C -1.013 175.367 176.600 -0.367 0.000 0.937 328 K CA -0.759 55.275 56.287 -0.421 0.000 0.826 328 K CB 2.115 34.298 32.500 -0.528 0.000 1.359 328 K HN 0.619 nan 8.250 nan 0.000 0.434 329 S N 0.473 116.069 115.700 -0.173 0.000 2.575 329 S HA 0.228 4.698 4.470 -0.001 0.000 0.295 329 S C 1.105 175.663 174.600 -0.070 0.000 1.267 329 S CA 1.832 59.983 58.200 -0.082 0.000 1.074 329 S CB -0.430 62.738 63.200 -0.053 0.000 0.829 329 S HN 0.893 nan 8.310 nan 0.000 0.497 330 G N 3.721 112.528 108.800 0.013 0.000 2.231 330 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.206 330 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.206 330 G C -0.022 174.998 174.900 0.200 0.000 0.996 330 G CA -0.039 45.101 45.100 0.067 0.000 0.645 330 G HN 0.821 nan 8.290 nan 0.000 0.498 331 H N -0.176 118.990 119.070 0.160 0.000 2.652 331 H HA 0.516 5.072 4.556 -0.001 0.000 0.349 331 H C -0.458 175.058 175.328 0.313 0.000 1.099 331 H CA -0.236 55.965 56.048 0.255 0.000 1.417 331 H CB 1.831 31.807 29.762 0.357 0.000 1.457 331 H HN 0.092 nan 8.280 nan 0.000 0.568 332 V N 5.175 125.362 119.914 0.455 0.000 2.577 332 V HA 0.332 4.452 4.120 -0.001 0.000 0.303 332 V C -0.762 175.572 176.094 0.400 0.000 1.042 332 V CA -0.618 61.883 62.300 0.335 0.000 0.872 332 V CB 0.886 32.861 31.823 0.253 0.000 0.998 332 V HN 0.679 nan 8.190 nan 0.000 0.423 333 F N 1.481 121.494 119.950 0.105 0.000 2.779 333 F HA 0.869 5.395 4.527 -0.001 0.000 0.316 333 F C -0.350 175.435 175.800 -0.026 0.000 1.164 333 F CA -0.743 57.262 58.000 0.009 0.000 0.924 333 F CB 1.712 40.713 39.000 0.002 0.000 1.348 333 F HN 0.473 nan 8.300 nan 0.000 0.467 334 T N -0.360 114.147 114.554 -0.078 0.000 2.940 334 T HA 0.825 5.175 4.350 -0.001 0.000 0.288 334 T C -0.891 173.876 174.700 0.113 0.000 1.033 334 T CA -0.693 61.324 62.100 -0.138 0.000 1.033 334 T CB 1.761 70.471 68.868 -0.264 0.000 1.079 334 T HN 0.732 nan 8.240 nan 0.000 0.496 335 I N 1.897 122.540 120.570 0.122 0.000 2.447 335 I HA 0.373 4.543 4.170 -0.001 0.000 0.287 335 I C -0.301 175.930 176.117 0.190 0.000 1.023 335 I CA -0.700 60.767 61.300 0.278 0.000 1.083 335 I CB 1.958 40.097 38.000 0.232 0.000 1.245 335 I HN 0.935 nan 8.210 nan 0.000 0.434 336 E N 6.606 126.935 120.200 0.215 0.000 3.544 336 E HA 0.286 4.635 4.350 -0.001 0.000 0.264 336 E C -2.884 173.445 176.600 -0.453 0.000 1.225 336 E CA -1.654 54.730 56.400 -0.026 0.000 1.045 336 E CB 0.839 30.606 29.700 0.112 0.000 1.338 336 E HN 0.200 nan 8.360 nan 0.000 0.395 337 P HA -0.000 nan 4.420 nan 0.000 0.267 337 P C -0.524 176.616 177.300 -0.267 0.000 1.205 337 P CA 0.163 62.843 63.100 -0.699 0.000 0.765 337 P CB 0.743 32.258 31.700 -0.308 0.000 0.828 338 M N 4.510 124.014 119.600 -0.160 0.000 2.114 338 M HA 0.373 4.852 4.480 -0.001 0.000 0.332 338 M C -0.217 176.082 176.300 -0.001 0.000 1.014 338 M CA -0.551 54.709 55.300 -0.068 0.000 0.956 338 M CB 1.242 33.825 32.600 -0.027 0.000 1.551 338 M HN 0.144 nan 8.290 nan 0.000 0.427 339 I N 2.302 122.851 120.570 -0.034 0.000 2.493 339 I HA 0.483 4.653 4.170 -0.001 0.000 0.298 339 I C -0.465 175.608 176.117 -0.074 0.000 0.998 339 I CA -0.717 60.572 61.300 -0.018 0.000 1.137 339 I CB 1.582 39.551 38.000 -0.052 0.000 1.310 339 I HN 0.694 nan 8.210 nan 0.000 0.445 340 C N 4.131 123.434 119.300 0.005 0.000 2.561 340 C HA 0.343 4.803 4.460 -0.001 0.000 0.319 340 C C 1.807 176.839 174.990 0.070 0.000 1.198 340 C CA -0.619 58.403 59.018 0.006 0.000 1.665 340 C CB 1.770 29.559 27.740 0.082 0.000 2.258 340 C HN 0.844 nan 8.230 nan 0.000 0.493 341 E N 0.779 121.011 120.200 0.053 0.000 2.106 341 E HA -0.027 4.322 4.350 -0.001 0.000 0.192 341 E C 1.433 178.179 176.600 0.243 0.000 0.984 341 E CA 1.382 57.919 56.400 0.229 0.000 0.806 341 E CB 0.180 29.962 29.700 0.137 0.000 0.750 341 E HN 0.897 nan 8.360 nan 0.000 0.458 342 G N 0.180 109.066 108.800 0.144 0.000 3.392 342 G HA2 0.411 4.371 3.960 -0.001 0.000 0.188 342 G HA3 0.411 4.371 3.960 -0.001 0.000 0.188 342 G C 0.234 175.200 174.900 0.110 0.000 1.485 342 G CA -0.023 45.143 45.100 0.109 0.000 0.943 342 G HN 0.267 nan 8.290 nan 0.000 0.627 343 G N -0.948 107.881 108.800 0.048 0.000 2.599 343 G HA2 0.351 4.311 3.960 -0.001 0.000 0.264 343 G HA3 0.351 4.311 3.960 -0.001 0.000 0.264 343 G C 0.758 175.683 174.900 0.042 0.000 1.200 343 G CA 0.119 45.226 45.100 0.012 0.000 0.896 343 G HN 0.676 nan 8.290 nan 0.000 0.536 344 W N -0.479 120.843 121.300 0.037 0.000 3.003 344 W HA 0.182 4.842 4.660 0.000 0.000 0.257 344 W C -0.266 176.271 176.519 0.030 0.000 1.308 344 W CA -0.518 56.849 57.345 0.037 0.000 1.529 344 W CB -0.336 29.139 29.460 0.025 0.000 1.115 344 W HN 0.254 nan 8.180 nan 0.000 0.659 345 Q N 3.293 122.670 119.800 -0.705 0.000 2.286 345 Q HA 0.017 4.357 4.340 -0.001 0.000 0.290 345 Q C 0.155 176.051 176.000 -0.174 0.000 1.049 345 Q CA 1.097 56.511 55.803 -0.647 0.000 0.923 345 Q CB 0.505 28.848 28.738 -0.658 0.000 1.183 345 Q HN 0.221 nan 8.270 nan 0.000 0.383 346 D N 0.775 121.142 120.400 -0.054 0.000 2.419 346 D HA 0.496 5.136 4.640 -0.001 0.000 0.234 346 D C -0.592 175.741 176.300 0.055 0.000 1.014 346 D CA -0.794 53.239 54.000 0.055 0.000 0.919 346 D CB 1.968 42.875 40.800 0.178 0.000 1.366 346 D HN 0.645 nan 8.370 nan 0.000 0.490 347 E N -0.569 119.688 120.200 0.095 0.000 2.433 347 E HA 0.518 4.867 4.350 -0.001 0.000 0.278 347 E C -1.359 175.333 176.600 0.153 0.000 0.976 347 E CA -0.889 55.585 56.400 0.122 0.000 0.793 347 E CB 1.710 31.497 29.700 0.145 0.000 1.311 347 E HN 0.296 nan 8.360 nan 0.000 0.460 348 T N 1.038 115.684 114.554 0.153 0.000 2.823 348 T HA 0.277 4.627 4.350 -0.001 0.000 0.279 348 T C -0.775 174.018 174.700 0.155 0.000 0.998 348 T CA -0.627 61.554 62.100 0.136 0.000 0.994 348 T CB 0.384 69.306 68.868 0.091 0.000 0.960 348 T HN 0.300 nan 8.240 nan 0.000 0.448 349 W N 2.638 123.883 121.300 -0.091 0.000 2.079 349 W HA 0.269 4.929 4.660 -0.000 0.000 0.354 349 W C -1.684 174.620 176.519 -0.357 0.000 1.302 349 W CA -1.801 55.326 57.345 -0.364 0.000 1.281 349 W CB -0.576 28.830 29.460 -0.090 0.000 1.165 349 W HN 0.543 nan 8.180 nan 0.000 0.603 350 P HA -0.179 nan 4.420 nan 0.000 0.223 350 P C 0.841 178.151 177.300 0.017 0.000 1.144 350 P CA 1.834 64.827 63.100 -0.178 0.000 0.783 350 P CB 0.110 31.670 31.700 -0.233 0.000 0.771 351 D N -1.759 118.739 120.400 0.162 0.000 2.371 351 D HA 0.001 4.640 4.640 -0.001 0.000 0.221 351 D C 1.533 177.959 176.300 0.209 0.000 0.986 351 D CA 0.967 55.108 54.000 0.234 0.000 0.899 351 D CB -1.126 39.908 40.800 0.390 0.000 0.902 351 D HN 0.195 nan 8.370 nan 0.000 0.530 352 G N -1.092 107.774 108.800 0.110 0.000 2.179 352 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.260 352 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.260 352 G C 0.624 175.420 174.900 -0.174 0.000 0.977 352 G CA 0.381 45.444 45.100 -0.061 0.000 0.641 352 G HN 0.420 nan 8.290 nan 0.000 0.533 353 W N -0.225 121.176 121.300 0.168 0.000 3.638 353 W HA 0.319 4.978 4.660 -0.002 0.000 0.226 353 W C 1.175 177.798 176.519 0.172 0.000 1.065 353 W CA 0.618 58.090 57.345 0.211 0.000 1.751 353 W CB -0.020 29.622 29.460 0.303 0.000 0.873 353 W HN 0.126 nan 8.180 nan 0.000 0.786 354 T N 2.660 117.420 114.554 0.345 0.000 2.765 354 T HA 0.347 4.696 4.350 -0.001 0.000 0.284 354 T C 0.078 174.685 174.700 -0.155 0.000 0.946 354 T CA 0.129 62.217 62.100 -0.020 0.000 1.185 354 T CB 0.151 68.788 68.868 -0.385 0.000 0.887 354 T HN 0.096 nan 8.240 nan 0.000 0.532 355 A N 3.997 126.730 122.820 -0.145 0.000 2.274 355 A HA 0.699 5.019 4.320 -0.001 0.000 0.309 355 A C 0.253 177.724 177.584 -0.188 0.000 1.226 355 A CA -0.733 51.241 52.037 -0.104 0.000 0.853 355 A CB 0.446 19.376 19.000 -0.116 0.000 1.146 355 A HN 0.872 nan 8.150 nan 0.000 0.518 356 V N 0.257 120.110 119.914 -0.102 0.000 3.040 356 V HA 0.847 4.966 4.120 -0.001 0.000 0.312 356 V C 0.173 176.283 176.094 0.026 0.000 1.115 356 V CA -0.361 61.898 62.300 -0.068 0.000 0.998 356 V CB 1.210 33.022 31.823 -0.017 0.000 1.042 356 V HN 1.084 nan 8.190 nan 0.000 0.433 357 T N 0.152 114.721 114.554 0.025 0.000 2.916 357 T HA 0.307 4.656 4.350 -0.001 0.000 0.303 357 T C 0.963 175.687 174.700 0.039 0.000 1.025 357 T CA -0.182 61.934 62.100 0.027 0.000 1.142 357 T CB 0.604 69.485 68.868 0.022 0.000 0.947 357 T HN 0.793 nan 8.240 nan 0.000 0.544 358 R N 1.491 121.990 120.500 -0.002 0.000 2.148 358 R HA -0.053 4.287 4.340 -0.001 0.000 0.227 358 R C 1.349 177.647 176.300 -0.003 0.000 1.103 358 R CA 1.470 57.567 56.100 -0.005 0.000 0.983 358 R CB -0.221 30.037 30.300 -0.069 0.000 0.874 358 R HN 0.844 nan 8.270 nan 0.000 0.451 359 D N -1.078 119.316 120.400 -0.010 0.000 2.339 359 D HA 0.051 4.690 4.640 -0.001 0.000 0.217 359 D C 1.113 177.431 176.300 0.029 0.000 1.050 359 D CA 0.654 54.654 54.000 0.001 0.000 0.856 359 D CB 0.186 40.980 40.800 -0.010 0.000 0.922 359 D HN 0.214 nan 8.370 nan 0.000 0.518 360 G N 0.153 108.983 108.800 0.051 0.000 2.162 360 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.260 360 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.260 360 G C 0.264 175.197 174.900 0.056 0.000 0.976 360 G CA 0.448 45.592 45.100 0.072 0.000 0.655 360 G HN 0.483 nan 8.290 nan 0.000 0.533 361 K N -0.162 120.263 120.400 0.042 0.000 2.117 361 K HA 0.547 4.867 4.320 -0.001 0.000 0.240 361 K C 0.980 177.594 176.600 0.025 0.000 1.031 361 K CA -0.753 55.557 56.287 0.039 0.000 0.909 361 K CB 0.762 33.290 32.500 0.047 0.000 1.097 361 K HN 0.231 nan 8.250 nan 0.000 0.492 362 R N 0.299 120.807 120.500 0.013 0.000 2.582 362 R HA 0.180 4.520 4.340 -0.001 0.000 0.271 362 R C -0.090 176.178 176.300 -0.053 0.000 1.078 362 R CA -0.134 55.955 56.100 -0.018 0.000 1.127 362 R CB 1.201 31.488 30.300 -0.020 0.000 1.038 362 R HN 0.421 nan 8.270 nan 0.000 0.500 363 S N -0.186 115.467 115.700 -0.078 0.000 2.548 363 S HA 0.778 5.248 4.470 -0.001 0.000 0.286 363 S C -1.539 172.970 174.600 -0.151 0.000 1.098 363 S CA -0.536 57.599 58.200 -0.107 0.000 0.930 363 S CB 1.776 64.928 63.200 -0.080 0.000 1.070 363 S HN 0.685 nan 8.310 nan 0.000 0.480 364 A N 2.441 125.152 122.820 -0.181 0.000 2.469 364 A HA 0.871 5.191 4.320 -0.001 0.000 0.299 364 A C -1.020 176.430 177.584 -0.224 0.000 1.098 364 A CA -0.623 51.275 52.037 -0.232 0.000 0.737 364 A CB 1.906 20.769 19.000 -0.228 0.000 1.312 364 A HN 0.814 nan 8.150 nan 0.000 0.414 365 Q N 0.193 119.784 119.800 -0.348 0.000 2.418 365 Q HA 0.732 5.072 4.340 -0.001 0.000 0.282 365 Q C -2.268 173.415 176.000 -0.529 0.000 1.044 365 Q CA -0.468 55.159 55.803 -0.293 0.000 0.813 365 Q CB 1.779 30.365 28.738 -0.253 0.000 1.428 365 Q HN 0.646 nan 8.270 nan 0.000 0.402 366 F N 0.614 120.479 119.950 -0.143 0.000 2.601 366 F HA 0.510 5.037 4.527 -0.001 0.000 0.309 366 F C -0.681 175.041 175.800 -0.130 0.000 1.089 366 F CA -0.512 57.414 58.000 -0.124 0.000 0.940 366 F CB 2.491 41.480 39.000 -0.018 0.000 1.273 366 F HN 0.594 nan 8.300 nan 0.000 0.450 367 E N 1.925 122.134 120.200 0.014 0.000 2.343 367 E HA 0.395 4.745 4.350 -0.001 0.000 0.278 367 E C -1.971 174.564 176.600 -0.110 0.000 0.910 367 E CA -0.641 55.751 56.400 -0.015 0.000 0.757 367 E CB 1.668 31.379 29.700 0.019 0.000 1.218 367 E HN 0.644 nan 8.360 nan 0.000 0.435 368 H N 1.161 120.262 119.070 0.051 0.000 2.821 368 H HA 0.384 4.939 4.556 -0.001 0.000 0.373 368 H C -0.950 174.349 175.328 -0.048 0.000 1.165 368 H CA -0.536 55.521 56.048 0.016 0.000 1.154 368 H CB 2.411 32.169 29.762 -0.006 0.000 1.765 368 H HN 0.416 nan 8.280 nan 0.000 0.549 369 T N 3.464 118.079 114.554 0.102 0.000 2.795 369 T HA 0.493 4.843 4.350 -0.001 0.000 0.282 369 T C 0.332 174.968 174.700 -0.105 0.000 0.980 369 T CA -0.612 61.470 62.100 -0.029 0.000 1.012 369 T CB 0.411 69.291 68.868 0.021 0.000 0.936 369 T HN 0.178 nan 8.240 nan 0.000 0.457 370 L N 3.402 124.462 121.223 -0.272 0.000 2.342 370 L HA 0.692 5.031 4.340 -0.001 0.000 0.271 370 L C -0.881 175.857 176.870 -0.219 0.000 1.008 370 L CA -1.294 53.362 54.840 -0.308 0.000 0.818 370 L CB 1.739 43.488 42.059 -0.518 0.000 1.296 370 L HN 0.376 nan 8.230 nan 0.000 0.427 371 L N 2.900 124.064 121.223 -0.098 0.000 2.325 371 L HA 0.522 4.862 4.340 -0.001 0.000 0.281 371 L C -0.574 176.315 176.870 0.032 0.000 1.004 371 L CA -0.315 54.528 54.840 0.005 0.000 0.823 371 L CB 1.785 43.845 42.059 0.001 0.000 1.236 371 L HN 0.264 nan 8.230 nan 0.000 0.415 372 V N 4.912 124.901 119.914 0.126 0.000 2.508 372 V HA 0.409 4.528 4.120 -0.001 0.000 0.281 372 V C 0.960 177.082 176.094 0.047 0.000 1.041 372 V CA 0.348 62.717 62.300 0.114 0.000 1.016 372 V CB 0.649 32.589 31.823 0.195 0.000 0.984 372 V HN 1.008 nan 8.190 nan 0.000 0.478 373 T N 0.601 115.164 114.554 0.015 0.000 2.849 373 T HA 0.309 4.659 4.350 -0.001 0.000 0.272 373 T C 0.664 175.355 174.700 -0.014 0.000 1.046 373 T CA -0.364 61.733 62.100 -0.004 0.000 0.983 373 T CB 0.968 69.829 68.868 -0.012 0.000 1.721 373 T HN 0.466 nan 8.240 nan 0.000 0.594 374 D N 0.688 121.077 120.400 -0.019 0.000 2.201 374 D HA 0.022 4.662 4.640 -0.001 0.000 0.209 374 D C 2.422 178.709 176.300 -0.022 0.000 0.961 374 D CA 1.908 55.894 54.000 -0.023 0.000 0.861 374 D CB -0.444 40.343 40.800 -0.021 0.000 0.997 374 D HN 0.784 nan 8.370 nan 0.000 0.486 375 T N -2.001 112.541 114.554 -0.020 0.000 2.809 375 T HA 0.193 4.543 4.350 -0.001 0.000 0.260 375 T C 1.455 176.143 174.700 -0.020 0.000 1.039 375 T CA 1.338 63.426 62.100 -0.020 0.000 1.141 375 T CB 0.358 69.213 68.868 -0.020 0.000 0.869 375 T HN 0.174 nan 8.240 nan 0.000 0.437 376 G N 0.385 109.174 108.800 -0.018 0.000 3.504 376 G HA2 0.419 4.379 3.960 -0.001 0.000 0.157 376 G HA3 0.419 4.379 3.960 -0.001 0.000 0.157 376 G C -0.558 174.338 174.900 -0.007 0.000 1.245 376 G CA 0.186 45.277 45.100 -0.015 0.000 1.410 376 G HN 1.174 nan 8.290 nan 0.000 0.731 377 C N -0.528 118.761 119.300 -0.019 0.000 3.285 377 C HA 0.823 5.283 4.460 -0.001 0.000 0.325 377 C C -1.125 173.835 174.990 -0.051 0.000 1.304 377 C CA -0.736 58.267 59.018 -0.025 0.000 1.319 377 C CB 1.237 28.963 27.740 -0.024 0.000 1.640 377 C HN 0.816 nan 8.230 nan 0.000 0.477 378 E N 1.483 121.649 120.200 -0.057 0.000 2.151 378 E HA 0.575 4.925 4.350 -0.001 0.000 0.275 378 E C -0.801 175.736 176.600 -0.104 0.000 0.936 378 E CA -0.597 55.761 56.400 -0.070 0.000 0.777 378 E CB 1.019 30.689 29.700 -0.051 0.000 1.108 378 E HN 0.701 nan 8.360 nan 0.000 0.401 379 I N 7.172 127.659 120.570 -0.138 0.000 2.278 379 I HA 0.014 4.184 4.170 -0.001 0.000 0.296 379 I C 1.232 177.260 176.117 -0.148 0.000 1.121 379 I CA -0.080 61.093 61.300 -0.211 0.000 1.267 379 I CB 0.385 38.172 38.000 -0.354 0.000 1.447 379 I HN 0.652 nan 8.210 nan 0.000 0.509 380 L N 3.937 125.105 121.223 -0.092 0.000 2.191 380 L HA -0.145 4.195 4.340 -0.001 0.000 0.212 380 L C 2.086 178.956 176.870 -0.000 0.000 1.103 380 L CA 1.334 56.150 54.840 -0.040 0.000 0.769 380 L CB -0.715 41.330 42.059 -0.022 0.000 0.908 380 L HN 0.706 nan 8.230 nan 0.000 0.438 381 T N -2.731 111.846 114.554 0.039 0.000 3.186 381 T HA 0.133 4.483 4.350 -0.001 0.000 0.257 381 T C 0.801 175.615 174.700 0.189 0.000 1.029 381 T CA -0.694 61.496 62.100 0.149 0.000 0.916 381 T CB -0.265 68.763 68.868 0.266 0.000 1.041 381 T HN 0.323 nan 8.240 nan 0.000 0.562 382 R N 1.031 121.539 120.500 0.012 0.000 2.774 382 R HA 0.329 4.668 4.340 -0.001 0.000 0.269 382 R C -0.401 175.945 176.300 0.076 0.000 1.068 382 R CA -0.715 55.393 56.100 0.014 0.000 1.180 382 R CB 0.578 30.815 30.300 -0.105 0.000 1.077 382 R HN 0.167 nan 8.270 nan 0.000 0.513 383 R N 1.283 121.831 120.500 0.080 0.000 2.490 383 R HA 0.137 4.476 4.340 -0.001 0.000 0.280 383 R C 0.686 176.994 176.300 0.014 0.000 1.077 383 R CA -0.256 55.872 56.100 0.047 0.000 1.065 383 R CB 0.664 30.970 30.300 0.010 0.000 1.003 383 R HN 0.642 nan 8.270 nan 0.000 0.470 384 L N 1.243 122.473 121.223 0.011 0.000 2.556 384 L HA 0.042 4.382 4.340 -0.001 0.000 0.226 384 L C 0.982 177.848 176.870 -0.006 0.000 1.089 384 L CA 0.422 55.262 54.840 -0.001 0.000 0.864 384 L CB 0.111 42.171 42.059 0.002 0.000 1.067 384 L HN 0.708 nan 8.230 nan 0.000 0.477 385 D N -1.675 118.721 120.400 -0.006 0.000 2.501 385 D HA 0.108 4.748 4.640 -0.001 0.000 0.224 385 D C 0.110 176.397 176.300 -0.023 0.000 1.202 385 D CA 0.101 54.095 54.000 -0.010 0.000 0.829 385 D CB 1.029 41.828 40.800 -0.001 0.000 1.023 385 D HN -0.027 nan 8.370 nan 0.000 0.499 386 S N -0.925 114.755 115.700 -0.035 0.000 2.548 386 S HA 0.509 4.978 4.470 -0.001 0.000 0.278 386 S C 0.210 174.772 174.600 -0.063 0.000 1.150 386 S CA -0.009 58.156 58.200 -0.058 0.000 0.907 386 S CB 1.403 64.550 63.200 -0.089 0.000 1.108 386 S HN 0.124 nan 8.310 nan 0.000 0.459 387 A N 3.933 126.715 122.820 -0.064 0.000 2.014 387 A HA 0.236 4.555 4.320 -0.001 0.000 0.218 387 A C 0.915 178.453 177.584 -0.077 0.000 1.163 387 A CA 0.870 52.872 52.037 -0.058 0.000 0.652 387 A CB -0.058 18.912 19.000 -0.051 0.000 0.808 387 A HN 0.728 nan 8.150 nan 0.000 0.449 388 R N -0.829 119.588 120.500 -0.137 0.000 2.888 388 R HA 0.442 4.782 4.340 -0.001 0.000 0.266 388 R C -2.873 173.243 176.300 -0.306 0.000 1.020 388 R CA -2.336 53.631 56.100 -0.221 0.000 0.963 388 R CB 0.932 31.063 30.300 -0.281 0.000 1.197 388 R HN 0.056 nan 8.270 nan 0.000 0.481 389 P HA -0.029 nan 4.420 nan 0.000 0.272 389 P C 0.057 177.163 177.300 -0.323 0.000 1.240 389 P CA -0.107 62.776 63.100 -0.362 0.000 0.791 389 P CB 0.545 31.914 31.700 -0.552 0.000 0.978 390 H N 0.835 119.933 119.070 0.046 0.000 2.387 390 H HA -0.140 4.415 4.556 -0.001 0.000 0.299 390 H C 1.806 177.189 175.328 0.092 0.000 1.099 390 H CA 1.796 57.924 56.048 0.133 0.000 1.315 390 H CB -0.584 29.421 29.762 0.406 0.000 1.380 390 H HN 0.528 nan 8.280 nan 0.000 0.513 391 F N 1.458 121.451 119.950 0.072 0.000 2.408 391 F HA -0.085 4.441 4.527 -0.001 0.000 0.300 391 F C 1.726 177.535 175.800 0.015 0.000 1.090 391 F CA 0.568 58.500 58.000 -0.113 0.000 1.427 391 F CB -0.507 38.162 39.000 -0.551 0.000 1.070 391 F HN -0.006 nan 8.300 nan 0.000 0.549 392 M N -0.204 118.990 119.600 -0.676 0.000 2.869 392 M HA 0.512 4.992 4.480 -0.001 0.000 0.353 392 M C -0.654 175.497 176.300 -0.248 0.000 1.224 392 M CA -0.241 54.775 55.300 -0.473 0.000 0.917 392 M CB 0.356 32.492 32.600 -0.774 0.000 1.322 392 M HN -0.050 nan 8.290 nan 0.000 0.516 393 S N 0.000 115.626 115.700 -0.123 0.000 2.498 393 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 393 S CA 0.000 58.160 58.200 -0.067 0.000 1.107 393 S CB 0.000 63.147 63.200 -0.088 0.000 0.593 393 S HN 0.000 nan 8.310 nan 0.000 0.517