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 2nq6_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 0.000 175.715 175.900 -0.309 0.000 1.272 90 Y CA 0.000 57.950 58.100 -0.250 0.000 1.940 90 Y CB 0.000 38.228 38.460 -0.386 0.000 1.050 91 R N 5.682 125.566 120.500 -1.027 0.000 2.198 91 R HA 0.391 4.731 4.340 -0.001 0.000 0.339 91 R C -1.412 174.284 176.300 -1.007 0.000 1.020 91 R CA -0.400 55.266 56.100 -0.724 0.000 0.864 91 R CB 0.351 30.399 30.300 -0.420 0.000 1.105 91 R HN 0.693 nan 8.270 nan 0.000 0.463 92 Y N 1.705 121.755 120.300 -0.416 0.000 2.497 92 Y HA -0.063 4.486 4.550 -0.001 0.000 0.334 92 Y C 1.987 177.856 175.900 -0.052 0.000 1.199 92 Y CA 0.717 58.737 58.100 -0.133 0.000 1.425 92 Y CB 1.393 39.834 38.460 -0.032 0.000 1.291 92 Y HN 0.673 nan 8.280 nan 0.000 0.562 93 T N -1.402 113.297 114.554 0.242 0.000 3.067 93 T HA 0.346 4.696 4.350 -0.001 0.000 0.261 93 T C 0.796 175.592 174.700 0.161 0.000 1.110 93 T CA 0.578 62.773 62.100 0.158 0.000 1.113 93 T CB -0.228 68.746 68.868 0.178 0.000 0.917 93 T HN 0.762 nan 8.240 nan 0.000 0.499 94 G N 0.140 109.074 108.800 0.223 0.000 2.976 94 G HA2 0.466 4.426 3.960 -0.001 0.000 0.276 94 G HA3 0.466 4.426 3.960 -0.001 0.000 0.276 94 G C -0.063 174.918 174.900 0.135 0.000 1.207 94 G CA -0.677 44.518 45.100 0.158 0.000 0.803 94 G HN 0.054 nan 8.290 nan 0.000 0.572 95 K N -0.983 119.477 120.400 0.101 0.000 2.314 95 K HA 0.193 4.512 4.320 -0.001 0.000 0.198 95 K C 0.675 177.304 176.600 0.049 0.000 1.045 95 K CA -0.183 56.138 56.287 0.057 0.000 0.988 95 K CB 0.006 32.534 32.500 0.046 0.000 0.783 95 K HN 0.154 nan 8.250 nan 0.000 0.484 96 L N 1.901 123.198 121.223 0.124 0.000 2.456 96 L HA 0.023 4.362 4.340 -0.001 0.000 0.272 96 L C -0.230 176.663 176.870 0.038 0.000 1.189 96 L CA 0.783 55.725 54.840 0.170 0.000 0.846 96 L CB 0.339 42.581 42.059 0.306 0.000 1.111 96 L HN 0.004 nan 8.230 nan 0.000 0.475 97 R N 4.611 125.084 120.500 -0.045 0.000 2.771 97 R HA 0.546 4.885 4.340 -0.001 0.000 0.274 97 R C -2.642 173.575 176.300 -0.139 0.000 0.987 97 R CA -1.872 53.934 56.100 -0.490 0.000 0.908 97 R CB 1.571 31.538 30.300 -0.555 0.000 1.213 97 R HN 0.412 nan 8.270 nan 0.000 0.468 98 P HA 0.218 nan 4.420 nan 0.000 0.275 98 P C -0.853 176.230 177.300 -0.362 0.000 1.228 98 P CA -0.312 62.655 63.100 -0.221 0.000 0.786 98 P CB 0.654 32.039 31.700 -0.524 0.000 0.927 99 H N 1.296 120.137 119.070 -0.381 0.000 2.725 99 H HA 0.378 4.934 4.556 -0.001 0.000 0.283 99 H C -0.238 175.023 175.328 -0.111 0.000 1.110 99 H CA -0.067 55.844 56.048 -0.228 0.000 1.289 99 H CB -0.291 29.420 29.762 -0.085 0.000 1.400 99 H HN 0.271 nan 8.280 nan 0.000 0.493 100 Y N 2.264 122.600 120.300 0.060 0.000 2.458 100 Y HA 0.383 4.932 4.550 -0.000 0.000 0.322 100 Y C -1.565 174.346 175.900 0.019 0.000 1.259 100 Y CA -2.865 55.257 58.100 0.037 0.000 1.302 100 Y CB 0.097 38.568 38.460 0.018 0.000 1.314 100 Y HN 0.476 nan 8.280 nan 0.000 0.509 101 P HA 0.297 nan 4.420 nan 0.000 0.276 101 P C -1.047 176.339 177.300 0.143 0.000 1.252 101 P CA -0.329 62.862 63.100 0.151 0.000 0.802 101 P CB 1.161 32.889 31.700 0.047 0.000 1.035 102 L N 1.072 122.336 121.223 0.068 0.000 2.357 102 L HA 0.349 4.689 4.340 -0.001 0.000 0.273 102 L C 1.194 178.054 176.870 -0.017 0.000 1.080 102 L CA -0.861 54.004 54.840 0.042 0.000 0.803 102 L CB 0.514 42.570 42.059 -0.006 0.000 1.174 102 L HN 0.335 nan 8.230 nan 0.000 0.443 103 M N 2.381 121.961 119.600 -0.033 0.000 2.245 103 M HA 0.186 4.666 4.480 -0.001 0.000 0.330 103 M C -2.008 174.243 176.300 -0.082 0.000 1.098 103 M CA -1.353 53.910 55.300 -0.062 0.000 1.172 103 M CB -0.005 32.540 32.600 -0.092 0.000 1.467 103 M HN 0.298 nan 8.290 nan 0.000 0.454 104 P HA 0.014 nan 4.420 nan 0.000 0.267 104 P C -0.689 176.550 177.300 -0.101 0.000 1.200 104 P CA -0.162 62.891 63.100 -0.078 0.000 0.772 104 P CB 0.122 31.783 31.700 -0.065 0.000 0.855 105 T N 0.771 115.273 114.554 -0.088 0.000 2.933 105 T HA 0.055 4.405 4.350 -0.001 0.000 0.306 105 T C 0.307 174.932 174.700 -0.125 0.000 1.045 105 T CA -0.442 61.598 62.100 -0.100 0.000 1.143 105 T CB 0.075 68.912 68.868 -0.051 0.000 1.003 105 T HN 0.237 nan 8.240 nan 0.000 0.540 106 R N 4.111 124.484 120.500 -0.212 0.000 2.298 106 R HA 0.331 4.671 4.340 -0.001 0.000 0.310 106 R C -1.890 174.343 176.300 -0.111 0.000 1.068 106 R CA -1.601 54.324 56.100 -0.292 0.000 0.957 106 R CB 0.413 30.252 30.300 -0.767 0.000 1.003 106 R HN 0.627 nan 8.270 nan 0.000 0.454 107 P HA 0.140 nan 4.420 nan 0.000 0.276 107 P C -0.736 176.663 177.300 0.164 0.000 1.244 107 P CA -0.375 62.768 63.100 0.071 0.000 0.801 107 P CB 1.130 32.852 31.700 0.037 0.000 1.006 108 V N 3.033 123.000 119.914 0.088 0.000 2.448 108 V HA 0.279 4.398 4.120 -0.001 0.000 0.295 108 V C -2.096 173.948 176.094 -0.084 0.000 1.025 108 V CA -1.871 60.418 62.300 -0.019 0.000 0.859 108 V CB 0.982 32.781 31.823 -0.041 0.000 0.988 108 V HN 0.551 nan 8.190 nan 0.000 0.431 109 P HA 0.003 nan 4.420 nan 0.000 0.263 109 P C 1.035 178.134 177.300 -0.334 0.000 1.175 109 P CA 0.297 63.193 63.100 -0.340 0.000 0.761 109 P CB 0.538 31.796 31.700 -0.737 0.000 0.794 110 S N 1.961 117.577 115.700 -0.141 0.000 2.440 110 S HA -0.243 4.227 4.470 -0.001 0.000 0.238 110 S C 1.648 176.239 174.600 -0.015 0.000 1.010 110 S CA 1.143 59.314 58.200 -0.048 0.000 0.972 110 S CB -1.301 61.910 63.200 0.018 0.000 0.774 110 S HN 0.617 nan 8.310 nan 0.000 0.501 111 Y N 0.954 121.273 120.300 0.031 0.000 2.571 111 Y HA 0.441 4.991 4.550 -0.001 0.000 0.294 111 Y C 0.630 176.547 175.900 0.028 0.000 1.141 111 Y CA -1.081 57.033 58.100 0.023 0.000 1.308 111 Y CB -0.794 37.676 38.460 0.016 0.000 1.002 111 Y HN 0.190 nan 8.280 nan 0.000 0.551 112 I N 2.615 123.106 120.570 -0.131 0.000 2.371 112 I HA 0.058 4.228 4.170 -0.001 0.000 0.290 112 I C 0.326 176.471 176.117 0.047 0.000 1.028 112 I CA -0.462 60.832 61.300 -0.011 0.000 1.345 112 I CB 1.088 39.027 38.000 -0.103 0.000 1.407 112 I HN 0.205 nan 8.210 nan 0.000 0.501 113 Q N 6.743 126.586 119.800 0.071 0.000 2.300 113 Q HA 0.147 4.486 4.340 -0.001 0.000 0.280 113 Q C -0.776 175.276 176.000 0.085 0.000 1.033 113 Q CA 0.110 55.949 55.803 0.060 0.000 0.903 113 Q CB 0.650 29.407 28.738 0.031 0.000 1.195 113 Q HN 0.525 nan 8.270 nan 0.000 0.386 114 R N 4.511 124.977 120.500 -0.056 0.000 2.664 114 R HA 0.527 4.867 4.340 -0.001 0.000 0.286 114 R C -2.235 173.757 176.300 -0.514 0.000 0.967 114 R CA -1.854 54.002 56.100 -0.406 0.000 0.933 114 R CB 1.110 31.158 30.300 -0.420 0.000 1.146 114 R HN 0.562 nan 8.270 nan 0.000 0.468 115 P HA 0.015 nan 4.420 nan 0.000 0.276 115 P C -0.410 176.444 177.300 -0.743 0.000 1.252 115 P CA -0.329 62.090 63.100 -1.135 0.000 0.802 115 P CB 0.720 31.433 31.700 -1.645 0.000 1.035 116 D N 0.981 121.142 120.400 -0.398 0.000 2.149 116 D HA -0.273 4.366 4.640 -0.001 0.000 0.198 116 D C 1.675 177.887 176.300 -0.145 0.000 0.990 116 D CA 1.874 55.763 54.000 -0.186 0.000 0.839 116 D CB -1.555 39.232 40.800 -0.022 0.000 0.948 116 D HN 0.580 nan 8.370 nan 0.000 0.460 117 Y N -0.769 119.488 120.300 -0.072 0.000 2.509 117 Y HA 0.439 4.989 4.550 -0.001 0.000 0.293 117 Y C 2.424 178.308 175.900 -0.026 0.000 1.133 117 Y CA 0.143 58.204 58.100 -0.066 0.000 1.283 117 Y CB -0.874 37.536 38.460 -0.085 0.000 1.001 117 Y HN 0.066 nan 8.280 nan 0.000 0.555 118 A N 0.873 123.461 122.820 -0.388 0.000 1.978 118 A HA -0.180 4.139 4.320 -0.001 0.000 0.220 118 A C 1.453 179.031 177.584 -0.010 0.000 1.170 118 A CA 2.003 53.926 52.037 -0.190 0.000 0.636 118 A CB -0.598 18.075 19.000 -0.546 0.000 0.810 118 A HN 0.568 nan 8.150 nan 0.000 0.448 119 D N -1.919 118.461 120.400 -0.032 0.000 2.462 119 D HA 0.071 4.710 4.640 -0.001 0.000 0.221 119 D C -0.178 176.144 176.300 0.037 0.000 1.173 119 D CA -0.148 53.855 54.000 0.006 0.000 0.831 119 D CB -0.065 40.717 40.800 -0.030 0.000 1.001 119 D HN 0.532 nan 8.370 nan 0.000 0.499 120 H N 2.485 121.545 119.070 -0.016 0.000 2.527 120 H HA 0.113 4.668 4.556 -0.001 0.000 0.321 120 H C -1.478 173.842 175.328 -0.013 0.000 1.087 120 H CA -1.494 54.542 56.048 -0.021 0.000 1.337 120 H CB 2.200 31.940 29.762 -0.036 0.000 1.440 120 H HN -0.179 nan 8.280 nan 0.000 0.490 121 P HA -0.138 nan 4.420 nan 0.000 0.217 121 P C 1.055 178.428 177.300 0.120 0.000 1.148 121 P CA 1.094 64.178 63.100 -0.027 0.000 0.828 121 P CB 0.503 32.130 31.700 -0.122 0.000 0.783 122 L N -2.097 119.327 121.223 0.334 0.000 2.728 122 L HA 0.366 4.705 4.340 -0.001 0.000 0.238 122 L C 1.346 178.234 176.870 0.030 0.000 1.143 122 L CA 0.357 55.312 54.840 0.192 0.000 0.937 122 L CB -0.596 41.568 42.059 0.174 0.000 1.225 122 L HN 0.059 nan 8.230 nan 0.000 0.507 123 G N 0.824 109.675 108.800 0.084 0.000 2.179 123 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.257 123 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.257 123 G C 0.259 174.693 174.900 -0.776 0.000 1.010 123 G CA 0.147 45.156 45.100 -0.153 0.000 0.736 123 G HN 0.300 nan 8.290 nan 0.000 0.513 124 M N 0.620 119.592 119.600 -1.047 0.000 2.242 124 M HA 0.410 4.890 4.480 -0.001 0.000 0.344 124 M C 0.843 176.750 176.300 -0.655 0.000 1.140 124 M CA 0.106 54.659 55.300 -1.245 0.000 1.160 124 M CB 1.513 33.485 32.600 -1.046 0.000 1.491 124 M HN 0.141 nan 8.290 nan 0.000 0.459 125 S N 1.786 117.298 115.700 -0.313 0.000 2.461 125 S HA 0.189 4.659 4.470 -0.001 0.000 0.322 125 S C 0.788 175.424 174.600 0.060 0.000 1.063 125 S CA -0.614 57.622 58.200 0.059 0.000 1.120 125 S CB 0.368 63.745 63.200 0.296 0.000 0.968 125 S HN 0.759 nan 8.310 nan 0.000 0.467 126 E N 2.458 122.685 120.200 0.044 0.000 2.153 126 E HA -0.125 4.225 4.350 -0.001 0.000 0.194 126 E C 2.031 178.679 176.600 0.080 0.000 0.988 126 E CA 1.439 57.873 56.400 0.057 0.000 0.811 126 E CB -0.025 29.715 29.700 0.065 0.000 0.746 126 E HN 0.862 nan 8.360 nan 0.000 0.466 127 S N 0.893 116.654 115.700 0.102 0.000 2.383 127 S HA -0.175 4.294 4.470 -0.001 0.000 0.227 127 S C 1.944 176.618 174.600 0.123 0.000 1.026 127 S CA 0.963 59.229 58.200 0.110 0.000 0.981 127 S CB -0.144 63.131 63.200 0.125 0.000 0.818 127 S HN 0.193 nan 8.310 nan 0.000 0.472 128 E N 1.203 121.493 120.200 0.150 0.000 2.046 128 E HA -0.117 4.232 4.350 -0.001 0.000 0.190 128 E C 2.501 179.161 176.600 0.100 0.000 0.982 128 E CA 1.109 57.597 56.400 0.145 0.000 0.800 128 E CB -0.157 29.666 29.700 0.205 0.000 0.756 128 E HN 0.660 nan 8.360 nan 0.000 0.449 129 Q N -0.158 119.698 119.800 0.093 0.000 2.181 129 Q HA -0.159 4.181 4.340 -0.001 0.000 0.205 129 Q C 2.096 178.124 176.000 0.048 0.000 0.980 129 Q CA 1.144 56.983 55.803 0.060 0.000 0.862 129 Q CB -0.138 28.634 28.738 0.056 0.000 0.905 129 Q HN 0.223 nan 8.270 nan 0.000 0.429 130 A N 0.549 123.403 122.820 0.057 0.000 2.070 130 A HA -0.098 4.222 4.320 -0.001 0.000 0.220 130 A C 1.695 179.307 177.584 0.047 0.000 1.159 130 A CA 0.975 53.042 52.037 0.050 0.000 0.656 130 A CB -0.159 18.875 19.000 0.057 0.000 0.800 130 A HN 0.307 nan 8.150 nan 0.000 0.453 131 L N -1.073 120.182 121.223 0.053 0.000 2.857 131 L HA 0.155 4.495 4.340 -0.001 0.000 0.249 131 L C 0.744 177.632 176.870 0.030 0.000 1.172 131 L CA -0.294 54.574 54.840 0.047 0.000 0.980 131 L CB 0.061 42.160 42.059 0.067 0.000 1.299 131 L HN 0.248 nan 8.230 nan 0.000 0.535 132 K N 1.204 121.617 120.400 0.021 0.000 2.472 132 K HA 0.160 4.479 4.320 -0.001 0.000 0.280 132 K C 1.118 177.715 176.600 -0.005 0.000 1.028 132 K CA 1.089 57.377 56.287 0.001 0.000 1.045 132 K CB 0.340 32.834 32.500 -0.008 0.000 0.902 132 K HN 0.241 nan 8.250 nan 0.000 0.478 133 G N 2.538 111.329 108.800 -0.015 0.000 2.176 133 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.253 133 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.253 133 G C 0.043 174.936 174.900 -0.011 0.000 0.979 133 G CA 0.447 45.537 45.100 -0.017 0.000 0.641 133 G HN 0.827 nan 8.290 nan 0.000 0.530 134 T N -1.425 113.126 114.554 -0.005 0.000 2.867 134 T HA 0.677 5.027 4.350 -0.001 0.000 0.282 134 T C 1.193 175.886 174.700 -0.012 0.000 1.000 134 T CA 0.609 62.708 62.100 -0.001 0.000 1.042 134 T CB 1.817 70.694 68.868 0.014 0.000 0.973 134 T HN 0.993 nan 8.240 nan 0.000 0.465 135 S N 0.939 116.630 115.700 -0.016 0.000 2.539 135 S HA 0.125 4.594 4.470 -0.001 0.000 0.221 135 S C 0.653 175.232 174.600 -0.035 0.000 0.987 135 S CA -0.548 57.630 58.200 -0.036 0.000 0.929 135 S CB -0.373 62.806 63.200 -0.034 0.000 0.832 135 S HN 0.867 nan 8.310 nan 0.000 0.492 136 Q N 1.439 121.235 119.800 -0.008 0.000 2.300 136 Q HA 0.306 4.645 4.340 -0.001 0.000 0.280 136 Q C -0.945 175.048 176.000 -0.012 0.000 1.033 136 Q CA 0.140 55.946 55.803 0.006 0.000 0.903 136 Q CB 0.340 29.094 28.738 0.026 0.000 1.195 136 Q HN 0.523 nan 8.270 nan 0.000 0.386 137 I N 4.303 124.850 120.570 -0.039 0.000 2.359 137 I HA 0.255 4.424 4.170 -0.001 0.000 0.294 137 I C 0.115 176.222 176.117 -0.017 0.000 0.987 137 I CA -0.723 60.503 61.300 -0.123 0.000 1.225 137 I CB 1.454 39.160 38.000 -0.489 0.000 1.366 137 I HN 0.590 nan 8.210 nan 0.000 0.466 138 K N 6.603 127.015 120.400 0.020 0.000 2.436 138 K HA 0.251 4.570 4.320 -0.001 0.000 0.275 138 K C -0.986 175.663 176.600 0.081 0.000 0.999 138 K CA -0.097 56.189 56.287 -0.002 0.000 0.980 138 K CB 0.561 32.926 32.500 -0.225 0.000 0.919 138 K HN 0.570 nan 8.250 nan 0.000 0.484 139 L N 6.095 127.371 121.223 0.090 0.000 2.277 139 L HA 0.229 4.569 4.340 -0.001 0.000 0.284 139 L C -0.562 176.338 176.870 0.050 0.000 1.028 139 L CA -1.068 53.847 54.840 0.126 0.000 0.835 139 L CB 0.879 42.998 42.059 0.101 0.000 1.215 139 L HN 0.557 nan 8.230 nan 0.000 0.425 140 L N 2.728 123.979 121.223 0.046 0.000 2.485 140 L HA 0.085 4.424 4.340 -0.001 0.000 0.275 140 L C 0.956 177.838 176.870 0.020 0.000 1.207 140 L CA 0.710 55.561 54.840 0.018 0.000 0.855 140 L CB 1.013 43.084 42.059 0.020 0.000 1.114 140 L HN 0.681 nan 8.230 nan 0.000 0.485 141 S N 1.001 116.713 115.700 0.021 0.000 2.655 141 S HA 0.239 4.709 4.470 -0.001 0.000 0.265 141 S C 1.223 175.823 174.600 0.000 0.000 1.240 141 S CA -0.244 57.966 58.200 0.017 0.000 0.986 141 S CB 0.990 64.208 63.200 0.030 0.000 0.985 141 S HN 0.553 nan 8.310 nan 0.000 0.562 142 S N 0.322 116.020 115.700 -0.003 0.000 2.383 142 S HA -0.153 4.316 4.470 -0.001 0.000 0.229 142 S C 1.769 176.352 174.600 -0.028 0.000 1.030 142 S CA 1.465 59.656 58.200 -0.016 0.000 1.002 142 S CB -0.612 62.582 63.200 -0.010 0.000 0.829 142 S HN 0.877 nan 8.310 nan 0.000 0.467 143 E N 1.154 121.349 120.200 -0.008 0.000 2.047 143 E HA -0.198 4.152 4.350 -0.001 0.000 0.191 143 E C 1.191 177.760 176.600 -0.052 0.000 0.987 143 E CA 1.354 57.752 56.400 -0.003 0.000 0.799 143 E CB -0.059 29.668 29.700 0.046 0.000 0.752 143 E HN 0.337 nan 8.360 nan 0.000 0.449 144 D N 0.628 121.011 120.400 -0.027 0.000 2.144 144 D HA -0.155 4.485 4.640 -0.001 0.000 0.199 144 D C 2.096 178.188 176.300 -0.347 0.000 0.984 144 D CA 0.971 54.883 54.000 -0.148 0.000 0.834 144 D CB -0.188 40.647 40.800 0.058 0.000 0.955 144 D HN 0.342 nan 8.370 nan 0.000 0.465 145 I N 1.196 121.666 120.570 -0.166 0.000 2.226 145 I HA -0.213 3.956 4.170 -0.001 0.000 0.245 145 I C 2.303 178.311 176.117 -0.182 0.000 1.100 145 I CA 0.976 62.190 61.300 -0.142 0.000 1.374 145 I CB -0.079 37.880 38.000 -0.068 0.000 1.057 145 I HN -0.108 nan 8.210 nan 0.000 0.413 146 E N 0.815 120.913 120.200 -0.169 0.000 2.106 146 E HA -0.140 4.210 4.350 -0.001 0.000 0.192 146 E C 2.257 178.726 176.600 -0.218 0.000 0.984 146 E CA 1.324 57.637 56.400 -0.146 0.000 0.806 146 E CB -0.515 29.130 29.700 -0.092 0.000 0.750 146 E HN 0.551 nan 8.360 nan 0.000 0.458 147 G N 0.698 109.249 108.800 -0.414 0.000 2.408 147 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.217 147 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.217 147 G C 1.545 176.143 174.900 -0.504 0.000 1.150 147 G CA 0.557 45.308 45.100 -0.582 0.000 0.776 147 G HN 0.111 nan 8.290 nan 0.000 0.542 148 M N 0.150 119.440 119.600 -0.516 0.000 2.200 148 M HA 0.104 4.583 4.480 -0.001 0.000 0.265 148 M C 2.588 178.823 176.300 -0.110 0.000 1.066 148 M CA 0.869 56.038 55.300 -0.219 0.000 1.127 148 M CB -0.852 31.665 32.600 -0.138 0.000 1.379 148 M HN 0.193 nan 8.290 nan 0.000 0.420 149 R N -0.094 120.335 120.500 -0.118 0.000 2.096 149 R HA -0.162 4.178 4.340 -0.001 0.000 0.235 149 R C 2.165 178.434 176.300 -0.051 0.000 1.127 149 R CA 1.125 57.184 56.100 -0.069 0.000 0.968 149 R CB -0.565 29.695 30.300 -0.067 0.000 0.861 149 R HN 0.205 nan 8.270 nan 0.000 0.440 150 L N 0.281 121.465 121.223 -0.066 0.000 2.005 150 L HA -0.102 4.237 4.340 -0.001 0.000 0.207 150 L C 2.129 178.988 176.870 -0.018 0.000 1.072 150 L CA 1.523 56.340 54.840 -0.038 0.000 0.744 150 L CB -0.633 41.401 42.059 -0.041 0.000 0.895 150 L HN -0.028 nan 8.230 nan 0.000 0.433 151 V N -0.941 118.963 119.914 -0.017 0.000 2.407 151 V HA -0.306 3.814 4.120 -0.001 0.000 0.248 151 V C 2.481 178.591 176.094 0.025 0.000 1.055 151 V CA 2.096 64.402 62.300 0.009 0.000 1.049 151 V CB -0.255 31.585 31.823 0.028 0.000 0.662 151 V HN 0.745 nan 8.190 nan 0.000 0.455 152 C N -0.148 119.166 119.300 0.023 0.000 2.440 152 C HA -0.069 4.391 4.460 -0.001 0.000 0.278 152 C C 2.763 177.777 174.990 0.040 0.000 1.295 152 C CA 1.381 60.423 59.018 0.040 0.000 1.738 152 C CB -1.276 26.484 27.740 0.032 0.000 1.987 152 C HN 0.672 nan 8.230 nan 0.000 0.492 153 R N 0.741 121.254 120.500 0.022 0.000 2.081 153 R HA -0.078 4.262 4.340 -0.001 0.000 0.235 153 R C 2.015 178.335 176.300 0.032 0.000 1.131 153 R CA 1.448 57.562 56.100 0.025 0.000 0.960 153 R CB -0.302 30.003 30.300 0.009 0.000 0.856 153 R HN 0.479 nan 8.270 nan 0.000 0.436 154 L N 0.273 121.511 121.223 0.025 0.000 2.093 154 L HA -0.082 4.258 4.340 -0.001 0.000 0.208 154 L C 2.741 179.633 176.870 0.037 0.000 1.085 154 L CA 1.185 56.040 54.840 0.026 0.000 0.755 154 L CB -0.581 41.488 42.059 0.017 0.000 0.904 154 L HN 0.331 nan 8.230 nan 0.000 0.435 155 A N 0.486 123.333 122.820 0.045 0.000 1.902 155 A HA -0.257 4.063 4.320 -0.001 0.000 0.217 155 A C 2.344 179.973 177.584 0.075 0.000 1.181 155 A CA 1.908 53.979 52.037 0.057 0.000 0.623 155 A CB -0.480 18.559 19.000 0.065 0.000 0.818 155 A HN 0.337 nan 8.150 nan 0.000 0.443 156 R N 0.573 121.124 120.500 0.085 0.000 2.081 156 R HA -0.125 4.215 4.340 -0.001 0.000 0.235 156 R C 1.758 178.119 176.300 0.102 0.000 1.131 156 R CA 2.215 58.382 56.100 0.111 0.000 0.960 156 R CB -0.809 29.557 30.300 0.111 0.000 0.856 156 R HN 0.663 nan 8.270 nan 0.000 0.436 157 E N -0.472 119.771 120.200 0.072 0.000 2.118 157 E HA -0.149 4.200 4.350 -0.001 0.000 0.195 157 E C 1.872 178.503 176.600 0.050 0.000 0.992 157 E CA 1.609 58.044 56.400 0.058 0.000 0.804 157 E CB -0.022 29.700 29.700 0.037 0.000 0.741 157 E HN 0.166 nan 8.360 nan 0.000 0.458 158 V N 1.128 121.069 119.914 0.047 0.000 2.453 158 V HA -0.197 3.922 4.120 -0.001 0.000 0.247 158 V C 2.191 178.310 176.094 0.043 0.000 1.048 158 V CA 1.090 63.410 62.300 0.034 0.000 1.049 158 V CB -0.255 31.586 31.823 0.029 0.000 0.672 158 V HN 0.226 nan 8.190 nan 0.000 0.457 159 L N 0.430 121.700 121.223 0.078 0.000 2.083 159 L HA -0.146 4.194 4.340 -0.001 0.000 0.209 159 L C 1.996 178.907 176.870 0.069 0.000 1.083 159 L CA 1.991 56.896 54.840 0.109 0.000 0.752 159 L CB -0.859 41.300 42.059 0.168 0.000 0.899 159 L HN 0.283 nan 8.230 nan 0.000 0.433 160 D N -0.886 119.570 120.400 0.094 0.000 2.178 160 D HA -0.147 4.493 4.640 -0.001 0.000 0.201 160 D C 2.352 178.608 176.300 -0.072 0.000 0.980 160 D CA 1.432 55.466 54.000 0.058 0.000 0.842 160 D CB -0.174 40.724 40.800 0.163 0.000 0.948 160 D HN 0.280 nan 8.370 nan 0.000 0.472 161 V N 1.371 121.261 119.914 -0.040 0.000 2.295 161 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 161 V C 2.543 178.563 176.094 -0.123 0.000 1.049 161 V CA 1.810 64.071 62.300 -0.065 0.000 1.024 161 V CB -0.784 31.019 31.823 -0.034 0.000 0.648 161 V HN 0.188 nan 8.190 nan 0.000 0.447 162 A N -0.015 122.734 122.820 -0.118 0.000 1.940 162 A HA -0.150 4.170 4.320 -0.001 0.000 0.219 162 A C 2.433 179.784 177.584 -0.388 0.000 1.176 162 A CA 2.133 54.070 52.037 -0.166 0.000 0.631 162 A CB -0.815 18.144 19.000 -0.069 0.000 0.814 162 A HN 0.588 nan 8.150 nan 0.000 0.446 163 A N -0.468 122.013 122.820 -0.565 0.000 1.908 163 A HA 0.062 4.382 4.320 -0.001 0.000 0.218 163 A C 2.358 179.568 177.584 -0.623 0.000 1.181 163 A CA 1.923 53.343 52.037 -1.030 0.000 0.627 163 A CB -1.371 16.844 19.000 -1.308 0.000 0.818 163 A HN 0.839 nan 8.150 nan 0.000 0.445 164 G N -1.331 107.248 108.800 -0.369 0.000 2.559 164 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.216 164 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.216 164 G C 1.360 176.153 174.900 -0.177 0.000 1.126 164 G CA 0.917 45.890 45.100 -0.212 0.000 0.778 164 G HN 0.514 nan 8.290 nan 0.000 0.543 165 M N 0.491 119.965 119.600 -0.209 0.000 2.441 165 M HA 0.281 4.760 4.480 -0.001 0.000 0.244 165 M C -0.094 176.116 176.300 -0.150 0.000 1.122 165 M CA -0.039 55.172 55.300 -0.148 0.000 1.041 165 M CB 0.611 33.138 32.600 -0.123 0.000 1.438 165 M HN -0.070 nan 8.290 nan 0.000 0.484 166 I N 3.898 124.331 120.570 -0.228 0.000 2.581 166 I HA 0.071 4.241 4.170 -0.001 0.000 0.285 166 I C 0.222 176.286 176.117 -0.088 0.000 1.129 166 I CA 0.741 61.935 61.300 -0.177 0.000 1.397 166 I CB -1.125 36.708 38.000 -0.277 0.000 1.399 166 I HN 0.334 nan 8.210 nan 0.000 0.537 167 K N 6.243 126.616 120.400 -0.045 0.000 2.660 167 K HA 0.551 4.870 4.320 -0.001 0.000 0.285 167 K C -3.345 173.252 176.600 -0.006 0.000 0.997 167 K CA -1.617 54.660 56.287 -0.016 0.000 0.861 167 K CB 1.253 33.740 32.500 -0.022 0.000 1.469 167 K HN -0.012 nan 8.250 nan 0.000 0.395 168 P HA 0.055 nan 4.420 nan 0.000 0.266 168 P C 0.630 177.929 177.300 -0.003 0.000 1.195 168 P CA 1.698 64.801 63.100 0.005 0.000 0.768 168 P CB 0.671 32.377 31.700 0.010 0.000 0.838 169 G N 0.822 109.619 108.800 -0.006 0.000 2.258 169 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.233 169 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.233 169 G C 0.089 174.982 174.900 -0.011 0.000 1.006 169 G CA -0.080 45.016 45.100 -0.007 0.000 0.620 169 G HN 0.543 nan 8.290 nan 0.000 0.511 170 V N 3.025 122.930 119.914 -0.015 0.000 2.614 170 V HA 0.540 4.660 4.120 -0.001 0.000 0.291 170 V C 1.275 177.357 176.094 -0.020 0.000 1.049 170 V CA 0.368 62.657 62.300 -0.017 0.000 1.038 170 V CB 1.193 33.001 31.823 -0.026 0.000 0.980 170 V HN 0.803 nan 8.190 nan 0.000 0.481 171 T N 0.565 115.111 114.554 -0.014 0.000 2.899 171 T HA 0.182 4.532 4.350 -0.001 0.000 0.284 171 T C 1.338 176.032 174.700 -0.010 0.000 1.004 171 T CA 0.119 62.207 62.100 -0.021 0.000 1.043 171 T CB 1.295 70.156 68.868 -0.010 0.000 1.013 171 T HN 0.851 nan 8.240 nan 0.000 0.518 172 T N -1.078 113.467 114.554 -0.014 0.000 2.915 172 T HA -0.052 4.298 4.350 -0.001 0.000 0.269 172 T C 1.555 176.268 174.700 0.023 0.000 1.071 172 T CA 1.018 63.122 62.100 0.006 0.000 1.132 172 T CB -0.511 68.363 68.868 0.010 0.000 0.878 172 T HN 0.757 nan 8.240 nan 0.000 0.479 173 E N 1.164 121.376 120.200 0.021 0.000 2.153 173 E HA -0.134 4.216 4.350 -0.001 0.000 0.194 173 E C 2.328 178.958 176.600 0.050 0.000 0.988 173 E CA 1.084 57.500 56.400 0.027 0.000 0.811 173 E CB -0.049 29.662 29.700 0.018 0.000 0.746 173 E HN 0.692 nan 8.360 nan 0.000 0.466 174 E N 0.283 120.512 120.200 0.048 0.000 2.106 174 E HA -0.164 4.186 4.350 -0.001 0.000 0.192 174 E C 2.110 178.744 176.600 0.056 0.000 0.984 174 E CA 0.711 57.151 56.400 0.068 0.000 0.806 174 E CB -0.011 29.709 29.700 0.033 0.000 0.750 174 E HN 0.294 nan 8.360 nan 0.000 0.458 175 I N 1.261 121.848 120.570 0.029 0.000 2.179 175 I HA -0.274 3.896 4.170 -0.001 0.000 0.242 175 I C 2.328 178.474 176.117 0.048 0.000 1.088 175 I CA 1.484 62.793 61.300 0.014 0.000 1.357 175 I CB -0.231 37.771 38.000 0.002 0.000 1.051 175 I HN 0.087 nan 8.210 nan 0.000 0.409 176 D N 0.046 120.486 120.400 0.067 0.000 2.123 176 D HA -0.298 4.342 4.640 -0.001 0.000 0.196 176 D C 2.175 178.560 176.300 0.143 0.000 0.992 176 D CA 1.519 55.573 54.000 0.089 0.000 0.833 176 D CB -0.096 40.742 40.800 0.063 0.000 0.954 176 D HN 0.416 nan 8.370 nan 0.000 0.455 177 H N -0.951 118.125 119.070 0.010 0.000 2.353 177 H HA -0.106 4.450 4.556 -0.001 0.000 0.300 177 H C 1.982 177.342 175.328 0.053 0.000 1.090 177 H CA 1.109 57.167 56.048 0.016 0.000 1.327 177 H CB 0.031 29.791 29.762 -0.005 0.000 1.383 177 H HN 0.254 nan 8.280 nan 0.000 0.508 178 A N 0.311 123.160 122.820 0.047 0.000 1.902 178 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 178 A C 2.642 180.237 177.584 0.019 0.000 1.181 178 A CA 1.455 53.466 52.037 -0.043 0.000 0.623 178 A CB -0.793 18.174 19.000 -0.056 0.000 0.818 178 A HN 0.328 nan 8.150 nan 0.000 0.443 179 V N -0.645 119.305 119.914 0.059 0.000 2.295 179 V HA -0.281 3.838 4.120 -0.001 0.000 0.246 179 V C 2.447 178.590 176.094 0.081 0.000 1.049 179 V CA 2.517 64.853 62.300 0.059 0.000 1.024 179 V CB -0.942 30.922 31.823 0.069 0.000 0.648 179 V HN 0.835 nan 8.190 nan 0.000 0.447 180 H N -0.129 118.960 119.070 0.030 0.000 2.319 180 H HA -0.142 4.413 4.556 -0.001 0.000 0.299 180 H C 2.064 177.401 175.328 0.015 0.000 1.092 180 H CA 2.048 58.106 56.048 0.016 0.000 1.302 180 H CB -0.169 29.625 29.762 0.053 0.000 1.373 180 H HN 0.313 nan 8.280 nan 0.000 0.497 181 L N -0.566 120.730 121.223 0.123 0.000 2.141 181 L HA -0.089 4.251 4.340 -0.001 0.000 0.209 181 L C 2.752 179.611 176.870 -0.020 0.000 1.094 181 L CA 0.826 55.686 54.840 0.034 0.000 0.763 181 L CB -0.540 41.530 42.059 0.018 0.000 0.908 181 L HN 0.417 nan 8.230 nan 0.000 0.437 182 A N -0.975 121.836 122.820 -0.016 0.000 1.969 182 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 182 A C 2.390 179.958 177.584 -0.027 0.000 1.169 182 A CA 1.510 53.537 52.037 -0.017 0.000 0.635 182 A CB -0.952 18.042 19.000 -0.009 0.000 0.810 182 A HN 0.502 nan 8.150 nan 0.000 0.445 183 C N -0.377 118.889 119.300 -0.057 0.000 2.453 183 C HA -0.063 4.397 4.460 -0.001 0.000 0.277 183 C C 2.533 177.474 174.990 -0.080 0.000 1.262 183 C CA 0.749 59.722 59.018 -0.075 0.000 1.718 183 C CB -1.001 26.658 27.740 -0.135 0.000 2.031 183 C HN 0.584 nan 8.230 nan 0.000 0.480 184 I N 1.877 122.368 120.570 -0.131 0.000 2.208 184 I HA -0.177 3.993 4.170 -0.001 0.000 0.245 184 I C 2.763 178.891 176.117 0.019 0.000 1.097 184 I CA 1.996 63.242 61.300 -0.090 0.000 1.363 184 I CB -1.782 36.145 38.000 -0.122 0.000 1.051 184 I HN 0.272 nan 8.210 nan 0.000 0.413 185 A N 0.614 123.441 122.820 0.011 0.000 2.024 185 A HA -0.162 4.158 4.320 -0.001 0.000 0.220 185 A C 2.213 179.817 177.584 0.033 0.000 1.164 185 A CA 1.226 53.282 52.037 0.031 0.000 0.643 185 A CB -0.514 18.493 19.000 0.012 0.000 0.806 185 A HN 0.413 nan 8.150 nan 0.000 0.451 186 R N -0.609 119.904 120.500 0.023 0.000 2.466 186 R HA 0.159 4.499 4.340 -0.001 0.000 0.279 186 R C -0.261 176.060 176.300 0.035 0.000 0.976 186 R CA -0.057 56.057 56.100 0.023 0.000 1.081 186 R CB -0.009 30.298 30.300 0.012 0.000 1.215 186 R HN 0.459 nan 8.270 nan 0.000 0.546 187 N N 0.285 119.025 118.700 0.066 0.000 2.727 187 N HA -0.177 4.563 4.740 -0.001 0.000 0.249 187 N C -1.011 174.533 175.510 0.057 0.000 1.048 187 N CA 0.922 54.031 53.050 0.099 0.000 0.714 187 N CB -1.294 37.253 38.487 0.100 0.000 0.959 187 N HN 0.246 nan 8.380 nan 0.000 0.544 188 C N 0.161 119.479 119.300 0.031 0.000 2.707 188 C HA 0.508 4.967 4.460 -0.001 0.000 0.313 188 C C 0.417 175.435 174.990 0.047 0.000 1.209 188 C CA -1.075 57.967 59.018 0.041 0.000 1.635 188 C CB 1.453 29.207 27.740 0.022 0.000 2.206 188 C HN 0.393 nan 8.230 nan 0.000 0.485 189 Y N 4.061 124.368 120.300 0.013 0.000 2.323 189 Y HA 0.452 5.001 4.550 -0.001 0.000 0.331 189 Y C -2.124 173.783 175.900 0.011 0.000 1.092 189 Y CA -2.086 56.014 58.100 -0.000 0.000 1.150 189 Y CB 1.331 39.818 38.460 0.046 0.000 1.200 189 Y HN 0.478 nan 8.280 nan 0.000 0.472 190 P HA 0.076 nan 4.420 nan 0.000 0.277 190 P C 0.019 177.300 177.300 -0.031 0.000 1.354 190 P CA 0.207 63.190 63.100 -0.196 0.000 0.891 190 P CB 1.314 32.900 31.700 -0.190 0.000 1.058 191 S N 5.095 120.875 115.700 0.134 0.000 2.392 191 S HA -0.144 4.325 4.470 -0.001 0.000 0.232 191 S C -0.692 174.057 174.600 0.249 0.000 1.041 191 S CA 1.769 60.081 58.200 0.187 0.000 1.026 191 S CB -1.826 61.169 63.200 -0.343 0.000 0.845 191 S HN 0.499 nan 8.310 nan 0.000 0.465 192 P HA 0.019 nan 4.420 nan 0.000 0.220 192 P C 0.401 177.941 177.300 0.400 0.000 1.148 192 P CA 0.360 63.578 63.100 0.197 0.000 0.803 192 P CB -0.049 31.651 31.700 -0.001 0.000 0.782 193 L N 0.755 122.203 121.223 0.375 0.000 2.654 193 L HA 0.029 4.369 4.340 -0.001 0.000 0.271 193 L C 0.733 177.912 176.870 0.515 0.000 1.169 193 L CA 0.687 55.742 54.840 0.358 0.000 0.947 193 L CB -1.648 40.486 42.059 0.126 0.000 1.232 193 L HN 0.051 nan 8.230 nan 0.000 0.486 194 N N 2.934 121.875 118.700 0.402 0.000 2.828 194 N HA -0.335 4.405 4.740 -0.001 0.000 0.248 194 N C -0.537 175.227 175.510 0.424 0.000 1.044 194 N CA 1.185 54.457 53.050 0.370 0.000 0.851 194 N CB -1.745 36.942 38.487 0.333 0.000 1.136 194 N HN 0.615 nan 8.380 nan 0.000 0.572 195 Y N 1.285 121.749 120.300 0.274 0.000 2.587 195 Y HA 0.244 4.793 4.550 -0.001 0.000 0.344 195 Y C 0.075 176.115 175.900 0.234 0.000 1.061 195 Y CA 0.324 58.385 58.100 -0.065 0.000 1.370 195 Y CB -0.585 37.814 38.460 -0.103 0.000 1.163 195 Y HN 0.235 nan 8.280 nan 0.000 0.527 196 Y N 4.881 125.057 120.300 -0.206 0.000 3.491 196 Y HA -0.406 4.144 4.550 -0.001 0.000 0.215 196 Y C 0.876 176.959 175.900 0.306 0.000 1.219 196 Y CA 0.984 59.069 58.100 -0.025 0.000 1.485 196 Y CB -1.890 36.492 38.460 -0.130 0.000 1.450 196 Y HN 0.858 nan 8.280 nan 0.000 0.603 197 N N -2.867 115.997 118.700 0.273 0.000 2.800 197 N HA -0.257 4.483 4.740 -0.001 0.000 0.250 197 N C -0.055 175.647 175.510 0.321 0.000 1.078 197 N CA 1.177 54.399 53.050 0.286 0.000 0.804 197 N CB -1.563 37.069 38.487 0.242 0.000 1.135 197 N HN 0.513 nan 8.380 nan 0.000 0.565 198 F N 3.186 123.207 119.950 0.119 0.000 2.608 198 F HA 0.114 4.641 4.527 -0.001 0.000 0.380 198 F C -0.837 174.887 175.800 -0.127 0.000 1.083 198 F CA -1.226 56.560 58.000 -0.358 0.000 1.266 198 F CB 0.825 39.388 39.000 -0.730 0.000 1.076 198 F HN -0.036 nan 8.300 nan 0.000 0.574 199 P HA -0.049 nan 4.420 nan 0.000 0.236 199 P C -0.337 176.762 177.300 -0.335 0.000 1.177 199 P CA 1.032 63.893 63.100 -0.398 0.000 0.773 199 P CB 0.421 31.911 31.700 -0.350 0.000 0.878 200 K N -1.051 119.079 120.400 -0.450 0.000 2.279 200 K HA 0.422 4.742 4.320 -0.001 0.000 0.238 200 K C 0.857 177.572 176.600 0.193 0.000 1.084 200 K CA -0.698 55.526 56.287 -0.106 0.000 0.885 200 K CB 0.728 33.156 32.500 -0.121 0.000 1.319 200 K HN -0.318 nan 8.250 nan 0.000 0.494 201 S N -0.107 115.695 115.700 0.170 0.000 2.540 201 S HA 0.095 4.565 4.470 -0.001 0.000 0.218 201 S C 0.454 175.154 174.600 0.166 0.000 0.977 201 S CA -0.397 57.914 58.200 0.185 0.000 0.918 201 S CB -0.467 62.870 63.200 0.229 0.000 0.806 201 S HN 0.642 nan 8.310 nan 0.000 0.496 202 C N -1.114 118.314 119.300 0.214 0.000 3.306 202 C HA 0.732 5.191 4.460 -0.001 0.000 0.335 202 C C -0.928 174.177 174.990 0.191 0.000 1.382 202 C CA -1.574 57.528 59.018 0.140 0.000 1.254 202 C CB 0.442 28.245 27.740 0.103 0.000 1.555 202 C HN 0.201 nan 8.230 nan 0.000 0.463 203 C N 2.288 121.640 119.300 0.087 0.000 2.329 203 C HA 0.871 5.330 4.460 -0.001 0.000 0.329 203 C C 0.532 175.570 174.990 0.080 0.000 1.275 203 C CA 0.050 59.134 59.018 0.110 0.000 1.726 203 C CB 0.752 28.503 27.740 0.019 0.000 2.291 203 C HN 1.059 nan 8.230 nan 0.000 0.514 204 T N 0.312 114.918 114.554 0.087 0.000 2.833 204 T HA 0.543 4.893 4.350 -0.001 0.000 0.297 204 T C -0.522 174.182 174.700 0.006 0.000 1.015 204 T CA -0.312 61.814 62.100 0.044 0.000 0.963 204 T CB 0.858 69.757 68.868 0.052 0.000 0.955 204 T HN 0.518 nan 8.240 nan 0.000 0.449 205 S N 2.846 118.524 115.700 -0.037 0.000 2.594 205 S HA 0.515 4.984 4.470 -0.001 0.000 0.322 205 S C 0.048 174.604 174.600 -0.075 0.000 1.085 205 S CA -0.718 57.433 58.200 -0.081 0.000 1.116 205 S CB 0.961 64.082 63.200 -0.132 0.000 0.979 205 S HN 0.717 nan 8.310 nan 0.000 0.465 206 V N 4.849 124.730 119.914 -0.055 0.000 2.481 206 V HA 0.342 4.461 4.120 -0.001 0.000 0.286 206 V C 0.903 176.981 176.094 -0.027 0.000 1.042 206 V CA -0.555 61.728 62.300 -0.029 0.000 0.928 206 V CB 0.888 32.708 31.823 -0.006 0.000 0.986 206 V HN 0.927 nan 8.190 nan 0.000 0.462 207 N N 3.445 122.134 118.700 -0.017 0.000 1.482 207 N HA -0.309 4.431 4.740 -0.001 0.000 0.143 207 N C 1.572 177.071 175.510 -0.018 0.000 0.494 207 N CA 2.155 55.201 53.050 -0.007 0.000 1.128 207 N CB -0.699 37.801 38.487 0.022 0.000 1.360 207 N HN 0.967 nan 8.380 nan 0.000 0.441 208 E N 2.227 122.434 120.200 0.012 0.000 2.478 208 E HA 0.000 4.350 4.350 -0.001 0.000 0.198 208 E C 0.191 176.772 176.600 -0.032 0.000 1.046 208 E CA 0.419 56.828 56.400 0.014 0.000 0.870 208 E CB -0.186 29.558 29.700 0.073 0.000 0.818 208 E HN 0.351 nan 8.360 nan 0.000 0.527 209 V N 2.564 122.429 119.914 -0.082 0.000 2.439 209 V HA 0.026 4.146 4.120 -0.001 0.000 0.271 209 V C 1.725 177.723 176.094 -0.161 0.000 1.040 209 V CA -0.076 62.120 62.300 -0.172 0.000 1.002 209 V CB 0.692 32.382 31.823 -0.221 0.000 1.000 209 V HN 0.153 nan 8.190 nan 0.000 0.477 210 I N 4.118 124.585 120.570 -0.172 0.000 2.233 210 I HA -0.039 4.131 4.170 -0.001 0.000 0.243 210 I C 0.991 176.937 176.117 -0.285 0.000 1.093 210 I CA 1.317 62.508 61.300 -0.182 0.000 1.380 210 I CB 0.117 38.039 38.000 -0.130 0.000 1.067 210 I HN 0.870 nan 8.210 nan 0.000 0.413 211 C N -2.989 116.083 119.300 -0.381 0.000 3.231 211 C HA 0.345 4.805 4.460 -0.001 0.000 0.343 211 C C 0.277 175.046 174.990 -0.370 0.000 1.349 211 C CA -0.954 57.771 59.018 -0.489 0.000 1.209 211 C CB 1.025 28.242 27.740 -0.872 0.000 1.475 211 C HN 0.685 nan 8.230 nan 0.000 0.460 212 H N -0.784 118.186 119.070 -0.166 0.000 2.899 212 H HA -0.118 4.437 4.556 -0.001 0.000 0.282 212 H C 0.941 176.320 175.328 0.084 0.000 1.198 212 H CA 0.576 56.598 56.048 -0.043 0.000 1.140 212 H CB -1.333 28.476 29.762 0.079 0.000 1.317 212 H HN 1.268 nan 8.280 nan 0.000 0.375 213 G N 0.759 109.613 108.800 0.089 0.000 2.441 213 G HA2 0.376 4.336 3.960 -0.001 0.000 0.243 213 G HA3 0.376 4.336 3.960 -0.001 0.000 0.243 213 G C 0.235 175.244 174.900 0.182 0.000 1.281 213 G CA -0.372 44.756 45.100 0.047 0.000 0.854 213 G HN 0.326 nan 8.290 nan 0.000 0.560 214 I N 3.660 124.325 120.570 0.158 0.000 2.315 214 I HA 0.171 4.341 4.170 -0.001 0.000 0.291 214 I C -1.933 174.233 176.117 0.081 0.000 1.006 214 I CA -1.919 59.440 61.300 0.097 0.000 1.265 214 I CB 2.016 40.026 38.000 0.017 0.000 1.387 214 I HN 0.242 nan 8.210 nan 0.000 0.475 215 P HA -0.042 nan 4.420 nan 0.000 0.261 215 P C -1.238 176.093 177.300 0.051 0.000 1.173 215 P CA 0.381 63.510 63.100 0.050 0.000 0.760 215 P CB 0.387 32.112 31.700 0.042 0.000 0.783 216 D N 1.471 121.904 120.400 0.055 0.000 2.958 216 D HA 0.227 4.866 4.640 -0.001 0.000 0.306 216 D C 0.339 176.667 176.300 0.048 0.000 1.226 216 D CA -0.665 53.385 54.000 0.083 0.000 1.032 216 D CB 0.533 41.415 40.800 0.137 0.000 1.400 216 D HN 0.068 nan 8.370 nan 0.000 0.587 217 R N -0.978 119.572 120.500 0.083 0.000 2.313 217 R HA 0.158 4.497 4.340 -0.001 0.000 0.199 217 R C 0.692 176.976 176.300 -0.028 0.000 0.958 217 R CA -0.201 55.936 56.100 0.062 0.000 1.047 217 R CB -0.057 30.314 30.300 0.118 0.000 0.955 217 R HN 0.191 nan 8.270 nan 0.000 0.481 218 R N 2.594 122.953 120.500 -0.235 0.000 2.401 218 R HA 0.115 4.455 4.340 -0.001 0.000 0.299 218 R C -2.455 173.705 176.300 -0.233 0.000 1.064 218 R CA -1.605 54.159 56.100 -0.559 0.000 1.000 218 R CB 0.538 30.265 30.300 -0.953 0.000 0.973 218 R HN -0.156 nan 8.270 nan 0.000 0.438 219 P HA 0.088 nan 4.420 nan 0.000 0.279 219 P C -0.522 176.736 177.300 -0.070 0.000 1.239 219 P CA -0.310 62.746 63.100 -0.072 0.000 0.789 219 P CB 0.719 32.399 31.700 -0.033 0.000 0.933 220 L N 2.644 123.841 121.223 -0.043 0.000 2.485 220 L HA 0.051 4.390 4.340 -0.001 0.000 0.275 220 L C 0.954 177.817 176.870 -0.012 0.000 1.207 220 L CA 0.520 55.346 54.840 -0.024 0.000 0.855 220 L CB -0.143 41.912 42.059 -0.007 0.000 1.114 220 L HN 0.333 nan 8.230 nan 0.000 0.485 221 Q N 1.517 121.316 119.800 -0.002 0.000 2.309 221 Q HA 0.254 4.594 4.340 -0.001 0.000 0.264 221 Q C -0.752 175.258 176.000 0.018 0.000 1.008 221 Q CA -0.848 54.959 55.803 0.006 0.000 0.853 221 Q CB 2.340 31.082 28.738 0.006 0.000 1.314 221 Q HN 0.427 nan 8.270 nan 0.000 0.448 222 E N 0.219 120.429 120.200 0.017 0.000 2.465 222 E HA 0.127 4.476 4.350 -0.001 0.000 0.260 222 E C 0.692 177.304 176.600 0.019 0.000 0.980 222 E CA 1.660 58.073 56.400 0.022 0.000 0.927 222 E CB 0.016 29.725 29.700 0.016 0.000 0.934 222 E HN 0.756 nan 8.360 nan 0.000 0.459 223 G N 3.777 112.591 108.800 0.023 0.000 2.232 223 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.226 223 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.226 223 G C -0.136 174.780 174.900 0.028 0.000 0.996 223 G CA 0.017 45.123 45.100 0.011 0.000 0.626 223 G HN 0.632 nan 8.290 nan 0.000 0.509 224 D N 1.029 121.456 120.400 0.045 0.000 2.357 224 D HA 0.534 5.174 4.640 -0.001 0.000 0.242 224 D C 1.149 177.509 176.300 0.099 0.000 1.153 224 D CA 0.544 54.577 54.000 0.054 0.000 0.918 224 D CB 1.009 41.835 40.800 0.044 0.000 1.181 224 D HN 0.800 nan 8.370 nan 0.000 0.435 225 I N -1.940 118.682 120.570 0.087 0.000 2.530 225 I HA 0.668 4.837 4.170 -0.001 0.000 0.297 225 I C -0.834 175.310 176.117 0.045 0.000 1.011 225 I CA -1.017 60.353 61.300 0.117 0.000 1.107 225 I CB 2.132 40.193 38.000 0.102 0.000 1.285 225 I HN 0.030 nan 8.210 nan 0.000 0.436 226 V N 5.317 125.258 119.914 0.045 0.000 2.733 226 V HA 0.438 4.558 4.120 -0.001 0.000 0.306 226 V C -1.334 174.736 176.094 -0.040 0.000 1.084 226 V CA -0.382 61.929 62.300 0.019 0.000 0.905 226 V CB 1.953 33.821 31.823 0.076 0.000 1.010 226 V HN 0.969 nan 8.190 nan 0.000 0.424 227 N N 4.901 123.525 118.700 -0.126 0.000 2.456 227 N HA 0.544 5.283 4.740 -0.001 0.000 0.288 227 N C -1.368 174.094 175.510 -0.079 0.000 1.059 227 N CA -0.188 52.720 53.050 -0.238 0.000 0.946 227 N CB 2.007 40.313 38.487 -0.301 0.000 1.150 227 N HN 0.506 nan 8.380 nan 0.000 0.479 228 V N 2.831 122.725 119.914 -0.034 0.000 2.409 228 V HA 0.233 4.352 4.120 -0.001 0.000 0.291 228 V C -0.407 175.695 176.094 0.012 0.000 1.020 228 V CA -0.848 61.497 62.300 0.076 0.000 0.848 228 V CB 1.464 33.428 31.823 0.235 0.000 0.990 228 V HN 0.618 nan 8.190 nan 0.000 0.430 229 D N 4.677 125.084 120.400 0.013 0.000 2.344 229 D HA 0.460 5.100 4.640 -0.001 0.000 0.239 229 D C -0.863 175.469 176.300 0.053 0.000 1.064 229 D CA -0.315 53.697 54.000 0.020 0.000 0.829 229 D CB 1.301 42.110 40.800 0.015 0.000 1.129 229 D HN 0.190 nan 8.370 nan 0.000 0.506 230 I N 2.742 123.350 120.570 0.064 0.000 2.441 230 I HA 0.379 4.548 4.170 -0.001 0.000 0.295 230 I C 0.069 176.222 176.117 0.059 0.000 0.994 230 I CA -0.440 60.898 61.300 0.063 0.000 1.144 230 I CB 1.650 39.691 38.000 0.068 0.000 1.314 230 I HN 0.285 nan 8.210 nan 0.000 0.445 231 T N 6.652 121.217 114.554 0.019 0.000 2.991 231 T HA 0.617 4.966 4.350 -0.001 0.000 0.303 231 T C -0.619 174.056 174.700 -0.042 0.000 1.015 231 T CA -0.407 61.665 62.100 -0.046 0.000 1.007 231 T CB 1.955 70.676 68.868 -0.245 0.000 1.034 231 T HN 0.111 nan 8.240 nan 0.000 0.446 232 L N 2.697 123.928 121.223 0.013 0.000 2.333 232 L HA 0.666 5.005 4.340 -0.001 0.000 0.269 232 L C -1.052 175.876 176.870 0.098 0.000 1.010 232 L CA -0.922 53.950 54.840 0.053 0.000 0.818 232 L CB 1.384 43.465 42.059 0.037 0.000 1.306 232 L HN 0.696 nan 8.230 nan 0.000 0.430 233 Y N 2.293 122.555 120.300 -0.063 0.000 2.338 233 Y HA 0.723 5.273 4.550 -0.001 0.000 0.333 233 Y C -0.716 175.124 175.900 -0.101 0.000 0.968 233 Y CA -0.806 57.163 58.100 -0.218 0.000 1.123 233 Y CB 1.273 39.550 38.460 -0.304 0.000 1.165 233 Y HN 0.637 nan 8.280 nan 0.000 0.452 234 R N 4.701 124.918 120.500 -0.471 0.000 2.533 234 R HA 0.338 4.677 4.340 -0.001 0.000 0.288 234 R C -0.620 175.441 176.300 -0.399 0.000 1.039 234 R CA -0.416 55.486 56.100 -0.330 0.000 0.909 234 R CB 0.805 31.041 30.300 -0.107 0.000 1.195 234 R HN 0.764 nan 8.270 nan 0.000 0.438 235 N N 3.081 121.564 118.700 -0.362 0.000 2.710 235 N HA -0.210 4.530 4.740 -0.001 0.000 0.249 235 N C 0.492 175.724 175.510 -0.463 0.000 1.059 235 N CA 2.203 55.095 53.050 -0.263 0.000 0.720 235 N CB -1.051 37.410 38.487 -0.044 0.000 0.983 235 N HN 1.197 nan 8.380 nan 0.000 0.544 236 G N -2.746 105.531 108.800 -0.872 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 -0.292 174.110 174.900 -0.830 0.000 0.979 236 G CA 0.526 45.144 45.100 -0.804 0.000 0.641 236 G HN 0.515 nan 8.290 nan 0.000 0.530 237 Y N -0.145 119.869 120.300 -0.477 0.000 2.446 237 Y HA 0.729 5.279 4.550 -0.001 0.000 0.345 237 Y C 0.460 176.251 175.900 -0.181 0.000 0.984 237 Y CA -1.091 56.920 58.100 -0.150 0.000 1.058 237 Y CB 1.507 39.927 38.460 -0.067 0.000 1.220 237 Y HN 0.238 nan 8.280 nan 0.000 0.455 238 H N 0.123 119.352 119.070 0.265 0.000 2.472 238 H HA 0.686 5.242 4.556 -0.001 0.000 0.338 238 H C -0.048 175.341 175.328 0.101 0.000 1.133 238 H CA -0.703 55.435 56.048 0.151 0.000 1.216 238 H CB 1.701 31.490 29.762 0.045 0.000 1.497 238 H HN 0.857 nan 8.280 nan 0.000 0.500 239 G N 1.377 110.275 108.800 0.164 0.000 2.590 239 G HA2 0.405 4.364 3.960 -0.001 0.000 0.310 239 G HA3 0.405 4.364 3.960 -0.001 0.000 0.310 239 G C -1.414 173.545 174.900 0.097 0.000 1.347 239 G CA -0.450 44.720 45.100 0.116 0.000 0.963 239 G HN 0.581 nan 8.290 nan 0.000 0.494 240 D N 1.148 121.617 120.400 0.115 0.000 2.787 240 D HA 0.673 5.313 4.640 -0.001 0.000 0.246 240 D C -0.279 176.094 176.300 0.121 0.000 1.150 240 D CA -0.343 53.738 54.000 0.134 0.000 0.864 240 D CB 1.768 42.702 40.800 0.224 0.000 1.481 240 D HN 0.588 nan 8.370 nan 0.000 0.509 241 L N 0.952 122.238 121.223 0.105 0.000 2.671 241 L HA 0.795 5.135 4.340 -0.001 0.000 0.259 241 L C -1.851 175.041 176.870 0.036 0.000 1.021 241 L CA -1.064 53.819 54.840 0.071 0.000 0.871 241 L CB 2.111 44.226 42.059 0.094 0.000 1.472 241 L HN 0.429 nan 8.230 nan 0.000 0.410 242 N N -1.341 117.342 118.700 -0.028 0.000 2.598 242 N HA 0.642 5.382 4.740 -0.001 0.000 0.263 242 N C -1.959 173.426 175.510 -0.208 0.000 1.254 242 N CA -0.739 52.254 53.050 -0.094 0.000 0.863 242 N CB 2.262 40.682 38.487 -0.112 0.000 1.586 242 N HN 0.871 nan 8.380 nan 0.000 0.491 243 E N -0.375 119.575 120.200 -0.416 0.000 2.383 243 E HA 0.486 4.836 4.350 -0.001 0.000 0.275 243 E C -1.175 174.631 176.600 -1.323 0.000 0.918 243 E CA -0.991 54.924 56.400 -0.807 0.000 0.764 243 E CB 2.268 31.704 29.700 -0.439 0.000 1.252 243 E HN 0.595 nan 8.360 nan 0.000 0.449 244 T N 1.787 115.348 114.554 -1.656 0.000 2.829 244 T HA 0.535 4.885 4.350 -0.001 0.000 0.282 244 T C -0.894 173.228 174.700 -0.962 0.000 0.990 244 T CA -0.357 61.061 62.100 -1.136 0.000 1.028 244 T CB 0.206 68.514 68.868 -0.934 0.000 0.951 244 T HN 0.167 nan 8.240 nan 0.000 0.460 245 F N 1.300 121.104 119.950 -0.242 0.000 2.579 245 F HA 0.672 5.199 4.527 -0.001 0.000 0.324 245 F C -0.414 175.348 175.800 -0.064 0.000 1.058 245 F CA -1.631 56.266 58.000 -0.171 0.000 0.944 245 F CB 1.021 39.975 39.000 -0.076 0.000 1.245 245 F HN 0.373 nan 8.300 nan 0.000 0.477 246 F N 1.000 121.109 119.950 0.264 0.000 2.404 246 F HA 0.555 5.082 4.527 -0.000 0.000 0.339 246 F C -0.040 175.832 175.800 0.120 0.000 1.105 246 F CA -1.570 56.520 58.000 0.150 0.000 1.087 246 F CB 1.141 40.231 39.000 0.151 0.000 1.143 246 F HN -0.043 nan 8.300 nan 0.000 0.491 247 V N 3.475 123.551 119.914 0.270 0.000 2.304 247 V HA 0.625 4.744 4.120 -0.001 0.000 0.269 247 V C 0.625 176.787 176.094 0.113 0.000 1.036 247 V CA -0.155 62.234 62.300 0.148 0.000 0.840 247 V CB 0.190 32.069 31.823 0.093 0.000 1.036 247 V HN 1.109 nan 8.190 nan 0.000 0.466 248 G N 5.143 114.006 108.800 0.106 0.000 2.552 248 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.265 248 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.265 248 G C -0.216 174.720 174.900 0.061 0.000 1.234 248 G CA -0.357 44.785 45.100 0.070 0.000 0.944 248 G HN 0.622 nan 8.290 nan 0.000 0.568 249 E N 0.572 120.783 120.200 0.018 0.000 2.289 249 E HA 0.469 4.819 4.350 -0.001 0.000 0.278 249 E C 0.806 177.365 176.600 -0.068 0.000 1.032 249 E CA 0.165 56.549 56.400 -0.027 0.000 0.854 249 E CB 1.479 31.168 29.700 -0.020 0.000 1.046 249 E HN 1.268 nan 8.360 nan 0.000 0.409 250 V N -0.769 119.041 119.914 -0.173 0.000 3.019 250 V HA 0.495 4.615 4.120 -0.001 0.000 0.317 250 V C -0.130 175.859 176.094 -0.175 0.000 1.094 250 V CA -1.219 60.963 62.300 -0.197 0.000 1.000 250 V CB 1.787 33.394 31.823 -0.361 0.000 1.060 250 V HN 0.559 nan 8.190 nan 0.000 0.443 251 D N 0.159 120.491 120.400 -0.114 0.000 2.383 251 D HA 0.196 4.835 4.640 -0.001 0.000 0.248 251 D C 0.555 176.810 176.300 -0.074 0.000 1.170 251 D CA -0.293 53.664 54.000 -0.071 0.000 0.977 251 D CB 0.404 41.186 40.800 -0.029 0.000 1.120 251 D HN 0.517 nan 8.370 nan 0.000 0.481 252 D N 0.666 121.047 120.400 -0.031 0.000 2.182 252 D HA -0.106 4.534 4.640 -0.001 0.000 0.201 252 D C 2.091 178.412 176.300 0.034 0.000 0.986 252 D CA 1.642 55.641 54.000 -0.002 0.000 0.847 252 D CB -0.569 40.242 40.800 0.018 0.000 0.942 252 D HN 0.699 nan 8.370 nan 0.000 0.467 253 G N 0.916 109.741 108.800 0.042 0.000 2.418 253 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.217 253 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.217 253 G C 1.754 176.703 174.900 0.081 0.000 1.158 253 G CA 1.147 46.302 45.100 0.092 0.000 0.771 253 G HN 0.398 nan 8.290 nan 0.000 0.545 254 A N 0.788 123.618 122.820 0.017 0.000 1.898 254 A HA 0.022 4.341 4.320 -0.001 0.000 0.216 254 A C 2.435 180.055 177.584 0.059 0.000 1.181 254 A CA 1.592 53.635 52.037 0.010 0.000 0.620 254 A CB -0.378 18.592 19.000 -0.050 0.000 0.819 254 A HN 0.349 nan 8.150 nan 0.000 0.442 255 R N -0.470 120.019 120.500 -0.018 0.000 2.073 255 R HA -0.142 4.198 4.340 -0.001 0.000 0.234 255 R C 2.402 178.827 176.300 0.209 0.000 1.134 255 R CA 1.757 57.919 56.100 0.103 0.000 0.952 255 R CB -0.281 30.031 30.300 0.020 0.000 0.850 255 R HN 0.604 nan 8.270 nan 0.000 0.433 256 K N 0.749 121.257 120.400 0.180 0.000 2.057 256 K HA -0.152 4.168 4.320 -0.001 0.000 0.206 256 K C 2.073 178.823 176.600 0.249 0.000 1.050 256 K CA 1.019 57.459 56.287 0.255 0.000 0.935 256 K CB -0.075 32.602 32.500 0.295 0.000 0.715 256 K HN 0.028 nan 8.250 nan 0.000 0.439 257 L N 0.933 122.196 121.223 0.066 0.000 2.017 257 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 257 L C 1.989 178.748 176.870 -0.185 0.000 1.073 257 L CA 1.451 56.060 54.840 -0.385 0.000 0.745 257 L CB -0.392 41.412 42.059 -0.425 0.000 0.894 257 L HN -0.015 nan 8.230 nan 0.000 0.432 258 V N -0.475 119.406 119.914 -0.054 0.000 2.307 258 V HA -0.286 3.833 4.120 -0.001 0.000 0.245 258 V C 2.595 178.592 176.094 -0.161 0.000 1.045 258 V CA 1.803 64.027 62.300 -0.127 0.000 1.024 258 V CB -0.689 30.989 31.823 -0.243 0.000 0.651 258 V HN 0.573 nan 8.190 nan 0.000 0.449 259 Q N 0.441 120.251 119.800 0.016 0.000 2.084 259 Q HA -0.184 4.156 4.340 -0.001 0.000 0.202 259 Q C 2.184 178.337 176.000 0.254 0.000 0.978 259 Q CA 2.638 58.588 55.803 0.246 0.000 0.844 259 Q CB -0.748 28.206 28.738 0.359 0.000 0.898 259 Q HN 0.625 nan 8.270 nan 0.000 0.426 260 T N -0.287 114.406 114.554 0.232 0.000 2.746 260 T HA -0.124 4.226 4.350 -0.001 0.000 0.267 260 T C 1.704 176.548 174.700 0.241 0.000 1.039 260 T CA 1.707 63.978 62.100 0.285 0.000 1.142 260 T CB -0.565 68.507 68.868 0.340 0.000 0.866 260 T HN 0.406 nan 8.240 nan 0.000 0.444 261 T N 0.953 115.589 114.554 0.137 0.000 2.746 261 T HA -0.106 4.243 4.350 -0.001 0.000 0.267 261 T C 1.628 176.413 174.700 0.141 0.000 1.039 261 T CA 1.164 63.353 62.100 0.148 0.000 1.142 261 T CB -0.490 68.474 68.868 0.160 0.000 0.866 261 T HN 0.450 nan 8.240 nan 0.000 0.444 262 Y N 1.985 122.203 120.300 -0.136 0.000 2.181 262 Y HA -0.113 4.436 4.550 -0.001 0.000 0.288 262 Y C 2.263 178.075 175.900 -0.146 0.000 1.146 262 Y CA 1.308 59.128 58.100 -0.467 0.000 1.164 262 Y CB -0.294 37.730 38.460 -0.727 0.000 0.982 262 Y HN 0.296 nan 8.280 nan 0.000 0.515 263 E N -1.095 119.066 120.200 -0.066 0.000 2.110 263 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 263 E C 2.343 178.833 176.600 -0.184 0.000 0.988 263 E CA 1.381 57.698 56.400 -0.138 0.000 0.804 263 E CB -0.401 29.327 29.700 0.048 0.000 0.745 263 E HN 0.465 nan 8.360 nan 0.000 0.458 264 C N 0.565 119.874 119.300 0.014 0.000 2.413 264 C HA -0.138 4.321 4.460 -0.001 0.000 0.276 264 C C 2.620 177.582 174.990 -0.046 0.000 1.236 264 C CA 0.430 59.473 59.018 0.043 0.000 1.735 264 C CB -0.845 26.978 27.740 0.138 0.000 2.031 264 C HN 0.443 nan 8.230 nan 0.000 0.474 265 L N 0.533 121.699 121.223 -0.095 0.000 2.012 265 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 265 L C 2.341 179.123 176.870 -0.146 0.000 1.073 265 L CA 2.198 56.981 54.840 -0.096 0.000 0.748 265 L CB -0.682 41.317 42.059 -0.099 0.000 0.891 265 L HN 0.182 nan 8.230 nan 0.000 0.431 266 M N -0.976 118.436 119.600 -0.312 0.000 2.229 266 M HA -0.157 4.322 4.480 -0.001 0.000 0.264 266 M C 2.255 178.458 176.300 -0.162 0.000 1.063 266 M CA 1.430 56.568 55.300 -0.269 0.000 1.114 266 M CB -1.250 31.099 32.600 -0.418 0.000 1.387 266 M HN 0.446 nan 8.290 nan 0.000 0.420 267 Q N -0.290 119.412 119.800 -0.163 0.000 2.119 267 Q HA -0.068 4.272 4.340 -0.001 0.000 0.201 267 Q C 2.218 178.186 176.000 -0.054 0.000 0.972 267 Q CA 1.603 57.336 55.803 -0.117 0.000 0.847 267 Q CB -0.216 28.433 28.738 -0.149 0.000 0.903 267 Q HN 0.568 nan 8.270 nan 0.000 0.433 268 A N 0.967 123.773 122.820 -0.024 0.000 1.873 268 A HA -0.146 4.173 4.320 -0.001 0.000 0.215 268 A C 2.014 179.620 177.584 0.038 0.000 1.186 268 A CA 0.974 53.030 52.037 0.032 0.000 0.616 268 A CB -0.554 18.496 19.000 0.084 0.000 0.823 268 A HN 0.281 nan 8.150 nan 0.000 0.442 269 I N 0.030 120.606 120.570 0.010 0.000 2.286 269 I HA -0.234 3.936 4.170 -0.001 0.000 0.248 269 I C 1.491 177.598 176.117 -0.015 0.000 1.115 269 I CA 1.382 62.682 61.300 -0.000 0.000 1.392 269 I CB -0.416 37.562 38.000 -0.036 0.000 1.065 269 I HN 0.232 nan 8.210 nan 0.000 0.418 270 D N 0.953 121.332 120.400 -0.034 0.000 2.264 270 D HA -0.090 4.550 4.640 -0.001 0.000 0.208 270 D C 2.016 178.304 176.300 -0.020 0.000 0.966 270 D CA 1.127 55.106 54.000 -0.036 0.000 0.864 270 D CB 0.035 40.805 40.800 -0.049 0.000 0.933 270 D HN 0.353 nan 8.370 nan 0.000 0.499 271 A N 0.082 122.897 122.820 -0.007 0.000 2.218 271 A HA 0.110 4.430 4.320 -0.001 0.000 0.209 271 A C 0.983 178.570 177.584 0.005 0.000 1.168 271 A CA -0.091 51.943 52.037 -0.004 0.000 0.804 271 A CB 0.279 19.279 19.000 -0.001 0.000 0.834 271 A HN 0.019 nan 8.150 nan 0.000 0.482 272 V N 2.155 122.087 119.914 0.030 0.000 2.479 272 V HA 0.353 4.472 4.120 -0.001 0.000 0.281 272 V C 0.162 176.271 176.094 0.024 0.000 1.031 272 V CA 0.433 62.769 62.300 0.060 0.000 1.038 272 V CB -0.104 31.800 31.823 0.134 0.000 0.981 272 V HN 0.718 nan 8.190 nan 0.000 0.478 273 K N 4.320 124.722 120.400 0.002 0.000 2.685 273 K HA 0.485 4.805 4.320 -0.001 0.000 0.290 273 K C -3.426 173.148 176.600 -0.045 0.000 1.018 273 K CA -1.912 54.367 56.287 -0.015 0.000 0.860 273 K CB 1.342 33.828 32.500 -0.023 0.000 1.498 273 K HN 0.196 nan 8.250 nan 0.000 0.390 274 P HA 0.038 nan 4.420 nan 0.000 0.266 274 P C 0.592 177.846 177.300 -0.077 0.000 1.195 274 P CA 1.823 64.878 63.100 -0.075 0.000 0.768 274 P CB 0.577 32.238 31.700 -0.066 0.000 0.838 275 G N 0.824 109.568 108.800 -0.093 0.000 2.234 275 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.235 275 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.235 275 G C 0.064 174.906 174.900 -0.096 0.000 0.997 275 G CA -0.166 44.887 45.100 -0.079 0.000 0.623 275 G HN 0.537 nan 8.290 nan 0.000 0.514 276 V N 2.576 122.412 119.914 -0.130 0.000 2.546 276 V HA 0.432 4.552 4.120 -0.001 0.000 0.284 276 V C 1.152 177.107 176.094 -0.231 0.000 1.050 276 V CA -0.544 61.668 62.300 -0.147 0.000 0.981 276 V CB 1.307 33.051 31.823 -0.133 0.000 0.990 276 V HN 0.378 nan 8.190 nan 0.000 0.474 277 R N 2.990 123.390 120.500 -0.166 0.000 2.438 277 R HA 0.174 4.513 4.340 -0.001 0.000 0.287 277 R C 0.380 176.558 176.300 -0.204 0.000 1.077 277 R CA -0.238 55.767 56.100 -0.158 0.000 1.034 277 R CB 0.511 30.771 30.300 -0.067 0.000 0.993 277 R HN 0.671 nan 8.270 nan 0.000 0.459 278 Y N 2.108 122.337 120.300 -0.119 0.000 2.315 278 Y HA -0.230 4.320 4.550 -0.001 0.000 0.288 278 Y C 2.395 178.208 175.900 -0.145 0.000 1.154 278 Y CA 1.623 59.616 58.100 -0.179 0.000 1.229 278 Y CB -0.233 38.076 38.460 -0.253 0.000 0.980 278 Y HN 0.557 nan 8.280 nan 0.000 0.540 279 R N 0.159 120.663 120.500 0.007 0.000 2.280 279 R HA -0.129 4.211 4.340 -0.001 0.000 0.207 279 R C 1.615 177.884 176.300 -0.052 0.000 1.043 279 R CA 1.422 57.494 56.100 -0.047 0.000 1.006 279 R CB -0.297 29.976 30.300 -0.045 0.000 0.885 279 R HN 0.202 nan 8.270 nan 0.000 0.467 280 E N 1.809 121.983 120.200 -0.043 0.000 2.208 280 E HA -0.039 4.311 4.350 -0.001 0.000 0.193 280 E C 1.873 178.464 176.600 -0.014 0.000 0.988 280 E CA 0.813 57.194 56.400 -0.032 0.000 0.828 280 E CB -0.158 29.518 29.700 -0.039 0.000 0.763 280 E HN 0.449 nan 8.360 nan 0.000 0.478 281 L N -0.394 120.827 121.223 -0.003 0.000 2.042 281 L HA -0.107 4.233 4.340 -0.001 0.000 0.210 281 L C 2.461 179.354 176.870 0.038 0.000 1.076 281 L CA 1.374 56.238 54.840 0.040 0.000 0.749 281 L CB -0.897 41.219 42.059 0.096 0.000 0.893 281 L HN 0.324 nan 8.230 nan 0.000 0.432 282 G N -0.178 108.611 108.800 -0.018 0.000 2.432 282 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.219 282 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.219 282 G C 1.402 176.312 174.900 0.017 0.000 1.135 282 G CA 0.599 45.680 45.100 -0.031 0.000 0.767 282 G HN 0.330 nan 8.290 nan 0.000 0.550 283 N N 0.720 119.425 118.700 0.007 0.000 2.120 283 N HA -0.045 4.694 4.740 -0.001 0.000 0.188 283 N C 2.229 177.767 175.510 0.047 0.000 1.024 283 N CA 0.809 53.875 53.050 0.027 0.000 0.852 283 N CB -0.222 38.273 38.487 0.013 0.000 1.003 283 N HN 0.358 nan 8.380 nan 0.000 0.424 284 I N 1.024 121.621 120.570 0.044 0.000 2.179 284 I HA -0.214 3.956 4.170 -0.001 0.000 0.242 284 I C 2.097 178.266 176.117 0.085 0.000 1.088 284 I CA 0.912 62.243 61.300 0.052 0.000 1.357 284 I CB -0.212 37.808 38.000 0.033 0.000 1.051 284 I HN 0.019 nan 8.210 nan 0.000 0.409 285 I N 0.220 120.849 120.570 0.098 0.000 2.142 285 I HA -0.341 3.829 4.170 -0.001 0.000 0.240 285 I C 2.723 178.932 176.117 0.154 0.000 1.078 285 I CA 1.554 62.933 61.300 0.132 0.000 1.343 285 I CB -0.421 37.667 38.000 0.146 0.000 1.046 285 I HN 0.332 nan 8.210 nan 0.000 0.405 286 Q N 1.249 121.130 119.800 0.134 0.000 2.124 286 Q HA -0.273 4.067 4.340 -0.001 0.000 0.202 286 Q C 2.250 178.320 176.000 0.117 0.000 0.977 286 Q CA 1.666 57.547 55.803 0.130 0.000 0.850 286 Q CB 0.002 28.809 28.738 0.116 0.000 0.901 286 Q HN 0.329 nan 8.270 nan 0.000 0.429 287 K N -0.777 119.689 120.400 0.109 0.000 2.032 287 K HA -0.272 4.048 4.320 -0.001 0.000 0.209 287 K C 2.017 178.697 176.600 0.133 0.000 1.048 287 K CA 1.858 58.206 56.287 0.101 0.000 0.927 287 K CB -0.209 32.344 32.500 0.089 0.000 0.712 287 K HN 0.310 nan 8.250 nan 0.000 0.441 288 H N -0.286 118.822 119.070 0.062 0.000 2.363 288 H HA 0.080 4.636 4.556 -0.000 0.000 0.301 288 H C 1.624 177.015 175.328 0.105 0.000 1.074 288 H CA 1.684 57.775 56.048 0.071 0.000 1.354 288 H CB -0.112 29.689 29.762 0.066 0.000 1.397 288 H HN 0.323 nan 8.280 nan 0.000 0.516 289 A N 0.192 123.087 122.820 0.124 0.000 1.902 289 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 289 A C 2.332 179.964 177.584 0.079 0.000 1.181 289 A CA 1.793 53.919 52.037 0.148 0.000 0.623 289 A CB -0.732 18.393 19.000 0.209 0.000 0.818 289 A HN 0.619 nan 8.150 nan 0.000 0.443 290 Q N -0.666 119.169 119.800 0.059 0.000 2.124 290 Q HA -0.077 4.263 4.340 -0.001 0.000 0.202 290 Q C 2.066 178.036 176.000 -0.049 0.000 0.977 290 Q CA 1.425 57.240 55.803 0.020 0.000 0.850 290 Q CB -0.348 28.414 28.738 0.040 0.000 0.901 290 Q HN 0.616 nan 8.270 nan 0.000 0.429 291 A N 0.521 123.306 122.820 -0.059 0.000 2.125 291 A HA -0.120 4.200 4.320 -0.001 0.000 0.219 291 A C 1.381 178.866 177.584 -0.164 0.000 1.156 291 A CA 1.242 53.228 52.037 -0.086 0.000 0.671 291 A CB -0.193 18.775 19.000 -0.053 0.000 0.794 291 A HN 0.416 nan 8.150 nan 0.000 0.459 292 N N -1.058 117.493 118.700 -0.248 0.000 2.214 292 N HA 0.187 4.927 4.740 -0.001 0.000 0.214 292 N C 0.867 175.932 175.510 -0.741 0.000 1.132 292 N CA 0.752 53.557 53.050 -0.408 0.000 0.856 292 N CB 0.689 38.973 38.487 -0.338 0.000 1.020 292 N HN 0.548 nan 8.380 nan 0.000 0.509 293 G N 0.917 109.444 108.800 -0.455 0.000 2.147 293 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.244 293 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.244 293 G C -0.286 174.401 174.900 -0.354 0.000 1.005 293 G CA 0.081 44.942 45.100 -0.399 0.000 0.713 293 G HN 0.211 nan 8.290 nan 0.000 0.515 294 F N 0.939 120.901 119.950 0.020 0.000 2.541 294 F HA 0.795 5.321 4.527 -0.001 0.000 0.331 294 F C 0.861 176.703 175.800 0.071 0.000 1.057 294 F CA -1.024 57.002 58.000 0.043 0.000 0.975 294 F CB 1.812 40.833 39.000 0.035 0.000 1.246 294 F HN 0.277 nan 8.300 nan 0.000 0.484 295 S N -0.164 115.731 115.700 0.325 0.000 2.664 295 S HA 0.867 5.336 4.470 -0.001 0.000 0.304 295 S C -1.136 173.608 174.600 0.240 0.000 1.099 295 S CA -0.783 57.576 58.200 0.266 0.000 1.003 295 S CB 1.758 65.148 63.200 0.317 0.000 1.092 295 S HN 0.340 nan 8.310 nan 0.000 0.525 296 V N 1.933 121.979 119.914 0.220 0.000 2.409 296 V HA 0.345 4.464 4.120 -0.001 0.000 0.291 296 V C -0.050 176.185 176.094 0.236 0.000 1.020 296 V CA -0.888 61.535 62.300 0.205 0.000 0.848 296 V CB 1.445 33.388 31.823 0.199 0.000 0.990 296 V HN 0.836 nan 8.190 nan 0.000 0.430 297 V N 6.493 126.566 119.914 0.265 0.000 2.694 297 V HA 0.078 4.197 4.120 -0.001 0.000 0.306 297 V C 1.348 177.620 176.094 0.297 0.000 1.054 297 V CA 0.604 63.096 62.300 0.321 0.000 1.161 297 V CB 0.580 32.572 31.823 0.282 0.000 0.916 297 V HN 0.881 nan 8.190 nan 0.000 0.490 298 R N 1.832 122.462 120.500 0.218 0.000 2.307 298 R HA 0.096 4.436 4.340 -0.001 0.000 0.200 298 R C 1.893 178.258 176.300 0.107 0.000 0.893 298 R CA 0.373 56.488 56.100 0.024 0.000 1.042 298 R CB 0.140 30.051 30.300 -0.648 0.000 1.059 298 R HN 0.666 nan 8.270 nan 0.000 0.530 299 S N 0.008 115.762 115.700 0.090 0.000 2.522 299 S HA 0.065 4.535 4.470 -0.001 0.000 0.227 299 S C -0.419 173.895 174.600 -0.477 0.000 0.986 299 S CA 0.729 58.816 58.200 -0.188 0.000 0.929 299 S CB 0.060 63.086 63.200 -0.291 0.000 0.769 299 S HN 0.166 nan 8.310 nan 0.000 0.529 300 Y N -0.280 120.091 120.300 0.117 0.000 2.425 300 Y HA 0.515 5.065 4.550 -0.001 0.000 0.344 300 Y C 0.050 176.043 175.900 0.155 0.000 0.969 300 Y CA -1.258 56.900 58.100 0.096 0.000 1.052 300 Y CB 1.119 39.609 38.460 0.049 0.000 1.215 300 Y HN -0.016 nan 8.280 nan 0.000 0.451 301 C N 0.581 120.016 119.300 0.226 0.000 3.044 301 C HA 0.851 5.311 4.460 -0.001 0.000 0.315 301 C C 0.935 176.051 174.990 0.209 0.000 1.320 301 C CA -1.120 57.939 59.018 0.068 0.000 1.582 301 C CB 1.539 29.222 27.740 -0.096 0.000 2.039 301 C HN 1.080 nan 8.230 nan 0.000 0.466 302 G N -0.348 108.482 108.800 0.050 0.000 2.667 302 G HA2 0.533 4.493 3.960 -0.001 0.000 0.250 302 G HA3 0.533 4.493 3.960 -0.001 0.000 0.250 302 G C -0.828 174.190 174.900 0.196 0.000 1.212 302 G CA 0.161 45.394 45.100 0.221 0.000 0.874 302 G HN 1.092 nan 8.290 nan 0.000 0.561 303 H N -3.231 115.939 119.070 0.167 0.000 3.042 303 H HA 0.589 5.145 4.556 -0.001 0.000 0.346 303 H C 0.153 175.560 175.328 0.132 0.000 1.294 303 H CA -0.681 55.430 56.048 0.106 0.000 1.141 303 H CB 0.626 30.475 29.762 0.146 0.000 1.872 303 H HN 0.785 nan 8.280 nan 0.000 0.541 304 G N 0.709 109.581 108.800 0.120 0.000 2.544 304 G HA2 0.423 4.382 3.960 -0.001 0.000 0.242 304 G HA3 0.423 4.382 3.960 -0.001 0.000 0.242 304 G C -0.664 174.304 174.900 0.113 0.000 1.247 304 G CA -0.295 44.870 45.100 0.108 0.000 0.840 304 G HN 0.872 nan 8.290 nan 0.000 0.578 305 I N 1.258 121.863 120.570 0.058 0.000 2.743 305 I HA 0.535 4.704 4.170 -0.001 0.000 0.292 305 I C -0.141 176.023 176.117 0.078 0.000 1.343 305 I CA -0.756 60.556 61.300 0.021 0.000 1.038 305 I CB 1.614 39.716 38.000 0.169 0.000 1.311 305 I HN 0.996 nan 8.210 nan 0.000 0.426 306 H N 4.601 123.848 119.070 0.294 0.000 5.327 306 H HA 0.265 4.821 4.556 -0.001 0.000 0.085 306 H C -0.061 175.519 175.328 0.420 0.000 1.316 306 H CA -0.331 55.929 56.048 0.354 0.000 0.457 306 H CB -0.242 29.699 29.762 0.299 0.000 1.623 306 H HN 0.227 nan 8.280 nan 0.000 0.085 307 K N 0.917 121.700 120.400 0.638 0.000 2.366 307 K HA 0.234 4.553 4.320 -0.001 0.000 0.198 307 K C -0.048 176.796 176.600 0.407 0.000 1.044 307 K CA 0.622 57.137 56.287 0.381 0.000 0.973 307 K CB 0.200 32.877 32.500 0.294 0.000 0.767 307 K HN 0.139 nan 8.250 nan 0.000 0.475 308 L N -0.340 121.032 121.223 0.249 0.000 2.322 308 L HA 0.212 4.552 4.340 -0.001 0.000 0.269 308 L C 0.721 177.586 176.870 -0.009 0.000 1.012 308 L CA -0.738 54.194 54.840 0.153 0.000 0.815 308 L CB 0.721 42.814 42.059 0.057 0.000 1.295 308 L HN -0.131 nan 8.230 nan 0.000 0.438 309 F N 0.911 120.585 119.950 -0.461 0.000 2.118 309 F HA 0.057 4.584 4.527 -0.001 0.000 0.293 309 F C 0.700 176.038 175.800 -0.770 0.000 1.102 309 F CA 0.745 58.211 58.000 -0.890 0.000 1.247 309 F CB -0.058 38.278 39.000 -1.106 0.000 1.017 309 F HN 0.409 nan 8.300 nan 0.000 0.475 310 H N -0.912 118.089 119.070 -0.116 0.000 2.727 310 H HA 0.514 5.070 4.556 -0.001 0.000 0.330 310 H C -0.292 175.009 175.328 -0.045 0.000 0.986 310 H CA -0.262 55.671 56.048 -0.191 0.000 1.251 310 H CB 1.716 31.216 29.762 -0.436 0.000 1.493 310 H HN -0.044 nan 8.280 nan 0.000 0.515 311 T N 0.950 115.562 114.554 0.097 0.000 2.671 311 T HA 0.686 5.035 4.350 -0.001 0.000 0.300 311 T C -0.798 173.920 174.700 0.030 0.000 1.238 311 T CA -0.276 61.850 62.100 0.044 0.000 1.020 311 T CB 0.594 69.464 68.868 0.004 0.000 1.503 311 T HN 0.681 nan 8.240 nan 0.000 0.497 312 A N 2.846 125.667 122.820 0.001 0.000 2.531 312 A HA 0.542 4.861 4.320 -0.001 0.000 0.236 312 A C -2.277 175.234 177.584 -0.121 0.000 1.062 312 A CA -0.580 51.414 52.037 -0.071 0.000 0.760 312 A CB -0.451 18.507 19.000 -0.070 0.000 0.995 312 A HN 0.599 nan 8.150 nan 0.000 0.501 313 P HA 0.208 nan 4.420 nan 0.000 0.282 313 P C -0.893 176.240 177.300 -0.277 0.000 1.259 313 P CA -0.747 62.104 63.100 -0.415 0.000 0.826 313 P CB 0.921 32.047 31.700 -0.957 0.000 1.064 314 N N 0.728 119.296 118.700 -0.220 0.000 2.472 314 N HA 0.262 5.002 4.740 -0.001 0.000 0.277 314 N C -1.046 174.340 175.510 -0.207 0.000 1.081 314 N CA -0.294 52.672 53.050 -0.141 0.000 0.973 314 N CB 0.284 38.705 38.487 -0.110 0.000 1.105 314 N HN 0.026 nan 8.380 nan 0.000 0.470 315 V N 5.515 125.322 119.914 -0.178 0.000 2.327 315 V HA 0.376 4.496 4.120 -0.001 0.000 0.272 315 V C -2.203 173.654 176.094 -0.394 0.000 1.019 315 V CA -1.594 60.576 62.300 -0.217 0.000 0.814 315 V CB 0.880 32.649 31.823 -0.090 0.000 1.040 315 V HN 0.738 nan 8.190 nan 0.000 0.440 316 P HA 0.158 nan 4.420 nan 0.000 0.269 316 P C 0.336 177.261 177.300 -0.626 0.000 1.209 316 P CA 0.089 62.816 63.100 -0.621 0.000 0.776 316 P CB 0.463 31.648 31.700 -0.858 0.000 0.876 317 H N 0.465 119.420 119.070 -0.191 0.000 2.586 317 H HA 0.109 4.665 4.556 -0.001 0.000 0.273 317 H C 0.328 175.644 175.328 -0.020 0.000 0.997 317 H CA 0.222 56.242 56.048 -0.047 0.000 1.177 317 H CB -0.264 29.541 29.762 0.072 0.000 1.471 317 H HN 0.491 nan 8.280 nan 0.000 0.538 318 Y N -0.136 120.195 120.300 0.052 0.000 2.488 318 Y HA 0.709 5.258 4.550 -0.000 0.000 0.325 318 Y C 0.251 176.138 175.900 -0.021 0.000 1.204 318 Y CA -1.880 56.218 58.100 -0.003 0.000 1.229 318 Y CB 0.636 39.040 38.460 -0.093 0.000 1.274 318 Y HN -0.056 nan 8.280 nan 0.000 0.493 319 A N 1.739 124.662 122.820 0.172 0.000 2.386 319 A HA 0.366 4.686 4.320 -0.001 0.000 0.248 319 A C 0.265 177.916 177.584 0.113 0.000 1.082 319 A CA -0.516 51.573 52.037 0.088 0.000 0.789 319 A CB -0.293 18.749 19.000 0.070 0.000 1.025 319 A HN 0.944 nan 8.150 nan 0.000 0.490 320 K N -0.374 120.051 120.400 0.043 0.000 3.150 320 K HA -0.223 4.097 4.320 -0.001 0.000 0.267 320 K C -0.279 176.359 176.600 0.062 0.000 1.028 320 K CA 1.004 57.315 56.287 0.040 0.000 0.753 320 K CB -1.732 30.793 32.500 0.042 0.000 1.288 320 K HN 1.033 nan 8.250 nan 0.000 0.473 321 N N 0.256 118.951 118.700 -0.009 0.000 2.476 321 N HA 0.244 4.984 4.740 -0.001 0.000 0.276 321 N C 0.086 175.573 175.510 -0.039 0.000 1.204 321 N CA -0.975 52.055 53.050 -0.034 0.000 0.974 321 N CB 0.690 38.946 38.487 -0.384 0.000 1.204 321 N HN 0.231 nan 8.380 nan 0.000 0.543 322 K N -0.871 119.512 120.400 -0.028 0.000 2.681 322 K HA 0.478 4.797 4.320 -0.001 0.000 0.211 322 K C -0.326 176.248 176.600 -0.043 0.000 1.075 322 K CA -0.801 55.471 56.287 -0.025 0.000 1.141 322 K CB 0.196 32.692 32.500 -0.007 0.000 0.896 322 K HN 0.546 nan 8.250 nan 0.000 0.470 323 A N 1.006 123.783 122.820 -0.072 0.000 2.565 323 A HA 0.187 4.506 4.320 -0.001 0.000 0.237 323 A C 0.073 177.638 177.584 -0.032 0.000 1.053 323 A CA -0.196 51.797 52.037 -0.073 0.000 0.755 323 A CB 0.277 19.225 19.000 -0.086 0.000 0.980 323 A HN 0.248 nan 8.150 nan 0.000 0.506 324 V N 2.472 122.362 119.914 -0.040 0.000 2.394 324 V HA 0.732 4.852 4.120 -0.001 0.000 0.282 324 V C 0.738 176.846 176.094 0.024 0.000 1.031 324 V CA 0.883 63.176 62.300 -0.012 0.000 0.881 324 V CB 0.497 32.304 31.823 -0.026 0.000 0.982 324 V HN 1.957 nan 8.190 nan 0.000 0.451 325 G N 3.533 112.386 108.800 0.088 0.000 2.428 325 G HA2 0.196 4.156 3.960 -0.001 0.000 0.681 325 G HA3 0.196 4.156 3.960 -0.001 0.000 0.681 325 G C -1.602 173.441 174.900 0.238 0.000 1.340 325 G CA -0.556 44.661 45.100 0.195 0.000 0.915 325 G HN 0.735 nan 8.290 nan 0.000 0.645 326 V N 2.161 122.188 119.914 0.187 0.000 2.656 326 V HA 0.650 4.769 4.120 -0.001 0.000 0.307 326 V C 0.825 176.918 176.094 -0.002 0.000 1.051 326 V CA -0.762 61.533 62.300 -0.008 0.000 0.893 326 V CB 1.910 33.730 31.823 -0.005 0.000 0.999 326 V HN 0.858 nan 8.190 nan 0.000 0.426 327 M N 4.052 123.461 119.600 -0.319 0.000 2.245 327 M HA 0.367 4.847 4.480 -0.001 0.000 0.344 327 M C -0.227 175.969 176.300 -0.174 0.000 1.170 327 M CA 0.668 55.842 55.300 -0.211 0.000 1.135 327 M CB 0.315 32.713 32.600 -0.337 0.000 1.574 327 M HN 0.542 nan 8.290 nan 0.000 0.452 328 K N 0.872 121.027 120.400 -0.407 0.000 2.502 328 K HA 0.328 4.648 4.320 -0.001 0.000 0.257 328 K C -0.954 175.430 176.600 -0.359 0.000 0.938 328 K CA -0.790 55.233 56.287 -0.440 0.000 0.819 328 K CB 2.203 34.371 32.500 -0.553 0.000 1.333 328 K HN 0.613 nan 8.250 nan 0.000 0.434 329 S N 0.335 115.931 115.700 -0.173 0.000 2.544 329 S HA 0.280 4.749 4.470 -0.001 0.000 0.290 329 S C 1.050 175.610 174.600 -0.066 0.000 1.276 329 S CA 1.697 59.850 58.200 -0.079 0.000 1.075 329 S CB -0.347 62.823 63.200 -0.051 0.000 0.849 329 S HN 0.876 nan 8.310 nan 0.000 0.494 330 G N 3.719 112.530 108.800 0.018 0.000 2.231 330 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.206 330 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.206 330 G C -0.029 174.997 174.900 0.211 0.000 0.996 330 G CA -0.122 45.021 45.100 0.073 0.000 0.645 330 G HN 0.810 nan 8.290 nan 0.000 0.498 331 H N -0.132 119.032 119.070 0.157 0.000 2.582 331 H HA 0.527 5.083 4.556 -0.001 0.000 0.345 331 H C -0.479 175.037 175.328 0.313 0.000 1.104 331 H CA -0.255 55.944 56.048 0.252 0.000 1.390 331 H CB 1.892 31.866 29.762 0.353 0.000 1.461 331 H HN 0.097 nan 8.280 nan 0.000 0.551 332 V N 5.000 125.185 119.914 0.451 0.000 2.638 332 V HA 0.346 4.466 4.120 -0.001 0.000 0.306 332 V C -0.747 175.590 176.094 0.404 0.000 1.052 332 V CA -0.650 61.851 62.300 0.334 0.000 0.885 332 V CB 0.993 32.959 31.823 0.239 0.000 0.999 332 V HN 0.693 nan 8.190 nan 0.000 0.424 333 F N 1.311 121.323 119.950 0.104 0.000 2.779 333 F HA 0.865 5.391 4.527 -0.001 0.000 0.316 333 F C -0.359 175.427 175.800 -0.024 0.000 1.164 333 F CA -0.758 57.247 58.000 0.008 0.000 0.924 333 F CB 1.700 40.700 39.000 -0.000 0.000 1.348 333 F HN 0.478 nan 8.300 nan 0.000 0.467 334 T N -0.369 114.143 114.554 -0.070 0.000 2.940 334 T HA 0.826 5.175 4.350 -0.001 0.000 0.288 334 T C -0.895 173.881 174.700 0.127 0.000 1.033 334 T CA -0.678 61.346 62.100 -0.126 0.000 1.033 334 T CB 1.778 70.494 68.868 -0.253 0.000 1.079 334 T HN 0.730 nan 8.240 nan 0.000 0.496 335 I N 1.900 122.550 120.570 0.132 0.000 2.466 335 I HA 0.390 4.559 4.170 -0.001 0.000 0.289 335 I C -0.246 175.988 176.117 0.195 0.000 1.026 335 I CA -0.698 60.775 61.300 0.288 0.000 1.078 335 I CB 1.982 40.126 38.000 0.239 0.000 1.249 335 I HN 0.958 nan 8.210 nan 0.000 0.429 336 E N 6.375 126.696 120.200 0.203 0.000 3.711 336 E HA 0.258 4.608 4.350 -0.001 0.000 0.267 336 E C -2.891 173.425 176.600 -0.473 0.000 1.198 336 E CA -1.551 54.822 56.400 -0.044 0.000 1.150 336 E CB 0.745 30.507 29.700 0.103 0.000 1.297 336 E HN 0.200 nan 8.360 nan 0.000 0.399 337 P HA -0.016 nan 4.420 nan 0.000 0.265 337 P C -0.486 176.654 177.300 -0.268 0.000 1.193 337 P CA 0.199 62.868 63.100 -0.717 0.000 0.765 337 P CB 0.762 32.274 31.700 -0.313 0.000 0.823 338 M N 4.266 123.775 119.600 -0.151 0.000 2.114 338 M HA 0.375 4.855 4.480 -0.001 0.000 0.332 338 M C -0.220 176.082 176.300 0.003 0.000 1.014 338 M CA -0.573 54.688 55.300 -0.065 0.000 0.956 338 M CB 1.280 33.865 32.600 -0.026 0.000 1.551 338 M HN 0.149 nan 8.290 nan 0.000 0.427 339 I N 2.299 122.850 120.570 -0.031 0.000 2.493 339 I HA 0.483 4.652 4.170 -0.001 0.000 0.298 339 I C -0.472 175.604 176.117 -0.068 0.000 0.998 339 I CA -0.653 60.638 61.300 -0.014 0.000 1.137 339 I CB 1.601 39.569 38.000 -0.053 0.000 1.310 339 I HN 0.699 nan 8.210 nan 0.000 0.445 340 C N 4.132 123.438 119.300 0.011 0.000 2.561 340 C HA 0.339 4.799 4.460 -0.001 0.000 0.319 340 C C 1.791 176.829 174.990 0.081 0.000 1.198 340 C CA -0.622 58.404 59.018 0.013 0.000 1.665 340 C CB 1.782 29.574 27.740 0.086 0.000 2.258 340 C HN 0.838 nan 8.230 nan 0.000 0.493 341 E N 0.726 120.964 120.200 0.063 0.000 2.106 341 E HA -0.016 4.334 4.350 -0.001 0.000 0.192 341 E C 1.413 178.161 176.600 0.246 0.000 0.984 341 E CA 1.310 57.855 56.400 0.240 0.000 0.806 341 E CB 0.195 29.982 29.700 0.145 0.000 0.750 341 E HN 0.894 nan 8.360 nan 0.000 0.458 342 G N 0.237 109.125 108.800 0.146 0.000 3.392 342 G HA2 0.414 4.373 3.960 -0.001 0.000 0.188 342 G HA3 0.414 4.373 3.960 -0.001 0.000 0.188 342 G C 0.220 175.185 174.900 0.109 0.000 1.485 342 G CA -0.027 45.139 45.100 0.109 0.000 0.943 342 G HN 0.255 nan 8.290 nan 0.000 0.627 343 G N -0.922 107.905 108.800 0.045 0.000 2.572 343 G HA2 0.356 4.316 3.960 -0.001 0.000 0.261 343 G HA3 0.356 4.316 3.960 -0.001 0.000 0.261 343 G C 0.758 175.676 174.900 0.030 0.000 1.197 343 G CA 0.108 45.209 45.100 0.002 0.000 0.870 343 G HN 0.674 nan 8.290 nan 0.000 0.548 344 W N -0.381 120.942 121.300 0.039 0.000 3.003 344 W HA 0.185 4.845 4.660 0.000 0.000 0.257 344 W C -0.156 176.381 176.519 0.031 0.000 1.308 344 W CA -0.515 56.853 57.345 0.038 0.000 1.529 344 W CB -0.300 29.175 29.460 0.025 0.000 1.115 344 W HN 0.283 nan 8.180 nan 0.000 0.659 345 Q N 3.158 122.516 119.800 -0.737 0.000 2.330 345 Q HA 0.021 4.361 4.340 -0.001 0.000 0.279 345 Q C 0.194 176.083 176.000 -0.185 0.000 1.024 345 Q CA 1.059 56.454 55.803 -0.680 0.000 0.900 345 Q CB 0.642 28.930 28.738 -0.750 0.000 1.221 345 Q HN 0.189 nan 8.270 nan 0.000 0.396 346 D N 0.850 121.216 120.400 -0.055 0.000 2.423 346 D HA 0.488 5.128 4.640 -0.001 0.000 0.235 346 D C -0.635 175.699 176.300 0.058 0.000 1.011 346 D CA -0.787 53.246 54.000 0.055 0.000 0.963 346 D CB 1.915 42.821 40.800 0.178 0.000 1.349 346 D HN 0.650 nan 8.370 nan 0.000 0.508 347 E N -0.714 119.546 120.200 0.101 0.000 2.433 347 E HA 0.503 4.852 4.350 -0.001 0.000 0.278 347 E C -1.396 175.298 176.600 0.157 0.000 0.976 347 E CA -0.894 55.582 56.400 0.127 0.000 0.793 347 E CB 1.663 31.452 29.700 0.149 0.000 1.311 347 E HN 0.303 nan 8.360 nan 0.000 0.460 348 T N 1.059 115.706 114.554 0.154 0.000 2.823 348 T HA 0.287 4.637 4.350 -0.001 0.000 0.279 348 T C -0.734 174.055 174.700 0.148 0.000 0.998 348 T CA -0.642 61.537 62.100 0.132 0.000 0.994 348 T CB 0.377 69.298 68.868 0.089 0.000 0.960 348 T HN 0.296 nan 8.240 nan 0.000 0.448 349 W N 2.617 123.847 121.300 -0.116 0.000 2.079 349 W HA 0.271 4.931 4.660 -0.000 0.000 0.354 349 W C -1.678 174.626 176.519 -0.359 0.000 1.302 349 W CA -1.872 55.224 57.345 -0.416 0.000 1.281 349 W CB -0.642 28.728 29.460 -0.149 0.000 1.165 349 W HN 0.536 nan 8.180 nan 0.000 0.603 350 P HA -0.179 nan 4.420 nan 0.000 0.223 350 P C 0.845 178.166 177.300 0.035 0.000 1.144 350 P CA 1.815 64.829 63.100 -0.143 0.000 0.783 350 P CB 0.097 31.685 31.700 -0.187 0.000 0.771 351 D N -1.741 118.764 120.400 0.176 0.000 2.371 351 D HA 0.005 4.644 4.640 -0.001 0.000 0.221 351 D C 1.532 177.955 176.300 0.204 0.000 0.986 351 D CA 0.966 55.113 54.000 0.244 0.000 0.899 351 D CB -1.108 39.934 40.800 0.403 0.000 0.902 351 D HN 0.194 nan 8.370 nan 0.000 0.530 352 G N -1.112 107.749 108.800 0.101 0.000 2.179 352 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.260 352 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.260 352 G C 0.585 175.346 174.900 -0.231 0.000 0.977 352 G CA 0.365 45.412 45.100 -0.088 0.000 0.641 352 G HN 0.418 nan 8.290 nan 0.000 0.533 353 W N -0.325 121.070 121.300 0.157 0.000 4.011 353 W HA 0.313 4.973 4.660 -0.001 0.000 0.213 353 W C 1.153 177.759 176.519 0.144 0.000 1.060 353 W CA 0.596 58.056 57.345 0.191 0.000 1.775 353 W CB 0.016 29.651 29.460 0.292 0.000 0.793 353 W HN 0.130 nan 8.180 nan 0.000 0.863 354 T N 2.652 117.391 114.554 0.308 0.000 2.765 354 T HA 0.360 4.709 4.350 -0.001 0.000 0.284 354 T C 0.070 174.651 174.700 -0.197 0.000 0.946 354 T CA 0.111 62.168 62.100 -0.073 0.000 1.185 354 T CB 0.221 68.785 68.868 -0.507 0.000 0.887 354 T HN 0.097 nan 8.240 nan 0.000 0.532 355 A N 4.005 126.727 122.820 -0.163 0.000 2.274 355 A HA 0.693 5.013 4.320 -0.001 0.000 0.309 355 A C 0.253 177.727 177.584 -0.183 0.000 1.226 355 A CA -0.731 51.241 52.037 -0.109 0.000 0.853 355 A CB 0.410 19.336 19.000 -0.123 0.000 1.146 355 A HN 0.864 nan 8.150 nan 0.000 0.518 356 V N 0.302 120.162 119.914 -0.089 0.000 3.001 356 V HA 0.845 4.964 4.120 -0.001 0.000 0.314 356 V C 0.199 176.317 176.094 0.040 0.000 1.099 356 V CA -0.365 61.909 62.300 -0.044 0.000 0.989 356 V CB 1.197 33.041 31.823 0.036 0.000 1.040 356 V HN 1.077 nan 8.190 nan 0.000 0.434 357 T N 0.112 114.688 114.554 0.037 0.000 2.930 357 T HA 0.298 4.648 4.350 -0.001 0.000 0.306 357 T C 0.961 175.688 174.700 0.046 0.000 1.045 357 T CA -0.160 61.960 62.100 0.033 0.000 1.134 357 T CB 0.581 69.466 68.868 0.027 0.000 0.961 357 T HN 0.790 nan 8.240 nan 0.000 0.545 358 R N 1.460 121.960 120.500 0.000 0.000 2.148 358 R HA -0.052 4.287 4.340 -0.001 0.000 0.227 358 R C 1.364 177.663 176.300 -0.002 0.000 1.103 358 R CA 1.461 57.559 56.100 -0.004 0.000 0.983 358 R CB -0.208 30.050 30.300 -0.070 0.000 0.874 358 R HN 0.846 nan 8.270 nan 0.000 0.451 359 D N -1.127 119.267 120.400 -0.010 0.000 2.339 359 D HA 0.051 4.691 4.640 -0.001 0.000 0.217 359 D C 1.121 177.440 176.300 0.030 0.000 1.050 359 D CA 0.662 54.663 54.000 0.001 0.000 0.856 359 D CB 0.216 41.009 40.800 -0.012 0.000 0.922 359 D HN 0.212 nan 8.370 nan 0.000 0.518 360 G N 0.172 109.005 108.800 0.054 0.000 2.162 360 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.260 360 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.260 360 G C 0.268 175.204 174.900 0.060 0.000 0.976 360 G CA 0.435 45.580 45.100 0.076 0.000 0.655 360 G HN 0.482 nan 8.290 nan 0.000 0.533 361 K N -0.065 120.362 120.400 0.045 0.000 2.102 361 K HA 0.539 4.859 4.320 -0.001 0.000 0.244 361 K C 0.964 177.582 176.600 0.029 0.000 1.021 361 K CA -0.742 55.571 56.287 0.042 0.000 0.913 361 K CB 0.751 33.280 32.500 0.049 0.000 1.062 361 K HN 0.242 nan 8.250 nan 0.000 0.485 362 R N 0.322 120.833 120.500 0.018 0.000 2.582 362 R HA 0.176 4.516 4.340 -0.001 0.000 0.271 362 R C -0.062 176.211 176.300 -0.045 0.000 1.078 362 R CA -0.150 55.943 56.100 -0.012 0.000 1.127 362 R CB 1.153 31.443 30.300 -0.016 0.000 1.038 362 R HN 0.418 nan 8.270 nan 0.000 0.500 363 S N -0.179 115.479 115.700 -0.070 0.000 2.548 363 S HA 0.773 5.243 4.470 -0.001 0.000 0.286 363 S C -1.519 172.996 174.600 -0.141 0.000 1.098 363 S CA -0.538 57.603 58.200 -0.099 0.000 0.930 363 S CB 1.767 64.923 63.200 -0.072 0.000 1.070 363 S HN 0.688 nan 8.310 nan 0.000 0.480 364 A N 2.528 125.244 122.820 -0.173 0.000 2.469 364 A HA 0.868 5.188 4.320 -0.001 0.000 0.299 364 A C -1.023 176.431 177.584 -0.216 0.000 1.098 364 A CA -0.617 51.288 52.037 -0.220 0.000 0.737 364 A CB 1.911 20.785 19.000 -0.210 0.000 1.312 364 A HN 0.792 nan 8.150 nan 0.000 0.414 365 Q N 0.087 119.682 119.800 -0.342 0.000 2.418 365 Q HA 0.737 5.077 4.340 -0.001 0.000 0.282 365 Q C -2.242 173.437 176.000 -0.536 0.000 1.044 365 Q CA -0.466 55.159 55.803 -0.295 0.000 0.813 365 Q CB 1.863 30.443 28.738 -0.263 0.000 1.428 365 Q HN 0.651 nan 8.270 nan 0.000 0.402 366 F N 0.576 120.437 119.950 -0.148 0.000 2.601 366 F HA 0.493 5.020 4.527 -0.001 0.000 0.309 366 F C -0.682 175.037 175.800 -0.135 0.000 1.089 366 F CA -0.521 57.401 58.000 -0.129 0.000 0.940 366 F CB 2.465 41.452 39.000 -0.021 0.000 1.273 366 F HN 0.563 nan 8.300 nan 0.000 0.450 367 E N 1.874 122.077 120.200 0.006 0.000 2.343 367 E HA 0.397 4.747 4.350 -0.001 0.000 0.278 367 E C -1.969 174.552 176.600 -0.132 0.000 0.910 367 E CA -0.641 55.744 56.400 -0.026 0.000 0.757 367 E CB 1.649 31.357 29.700 0.013 0.000 1.218 367 E HN 0.644 nan 8.360 nan 0.000 0.435 368 H N 1.134 120.237 119.070 0.057 0.000 2.865 368 H HA 0.398 4.954 4.556 -0.001 0.000 0.372 368 H C -0.932 174.371 175.328 -0.043 0.000 1.173 368 H CA -0.556 55.505 56.048 0.022 0.000 1.147 368 H CB 2.406 32.168 29.762 0.000 0.000 1.805 368 H HN 0.414 nan 8.280 nan 0.000 0.553 369 T N 3.277 117.895 114.554 0.107 0.000 2.795 369 T HA 0.498 4.848 4.350 -0.001 0.000 0.282 369 T C 0.284 174.922 174.700 -0.103 0.000 0.980 369 T CA -0.614 61.469 62.100 -0.027 0.000 1.012 369 T CB 0.404 69.285 68.868 0.022 0.000 0.936 369 T HN 0.175 nan 8.240 nan 0.000 0.457 370 L N 3.427 124.487 121.223 -0.272 0.000 2.346 370 L HA 0.684 5.024 4.340 -0.001 0.000 0.274 370 L C -0.880 175.855 176.870 -0.226 0.000 1.007 370 L CA -1.282 53.373 54.840 -0.309 0.000 0.818 370 L CB 1.786 43.535 42.059 -0.518 0.000 1.284 370 L HN 0.382 nan 8.230 nan 0.000 0.424 371 L N 2.928 124.091 121.223 -0.101 0.000 2.305 371 L HA 0.532 4.872 4.340 -0.001 0.000 0.284 371 L C -0.551 176.338 176.870 0.033 0.000 1.013 371 L CA -0.293 54.548 54.840 0.002 0.000 0.819 371 L CB 1.787 43.845 42.059 -0.002 0.000 1.227 371 L HN 0.265 nan 8.230 nan 0.000 0.417 372 V N 4.485 124.476 119.914 0.128 0.000 2.530 372 V HA 0.447 4.566 4.120 -0.001 0.000 0.282 372 V C 0.833 176.955 176.094 0.047 0.000 1.048 372 V CA 0.194 62.564 62.300 0.116 0.000 0.997 372 V CB 0.915 32.851 31.823 0.188 0.000 0.987 372 V HN 0.986 nan 8.190 nan 0.000 0.477 373 T N 0.233 114.797 114.554 0.015 0.000 2.889 373 T HA 0.317 4.667 4.350 -0.001 0.000 0.278 373 T C 0.699 175.389 174.700 -0.016 0.000 0.995 373 T CA -0.662 61.435 62.100 -0.004 0.000 0.966 373 T CB 1.124 69.985 68.868 -0.011 0.000 1.237 373 T HN 0.468 nan 8.240 nan 0.000 0.591 374 D N 0.771 121.159 120.400 -0.020 0.000 2.218 374 D HA -0.032 4.608 4.640 -0.001 0.000 0.204 374 D C 2.018 178.303 176.300 -0.025 0.000 0.976 374 D CA 2.017 56.002 54.000 -0.025 0.000 0.853 374 D CB -0.245 40.541 40.800 -0.022 0.000 0.939 374 D HN 0.838 nan 8.370 nan 0.000 0.481 375 T N -4.303 110.239 114.554 -0.021 0.000 2.959 375 T HA 0.470 4.820 4.350 -0.001 0.000 0.254 375 T C 1.028 175.716 174.700 -0.020 0.000 1.003 375 T CA 0.423 62.510 62.100 -0.021 0.000 0.950 375 T CB 1.410 70.266 68.868 -0.020 0.000 1.090 375 T HN 0.165 nan 8.240 nan 0.000 0.503 376 G N 0.722 109.512 108.800 -0.016 0.000 3.078 376 G HA2 0.456 4.415 3.960 -0.001 0.000 0.131 376 G HA3 0.456 4.415 3.960 -0.001 0.000 0.131 376 G C -1.212 173.686 174.900 -0.004 0.000 1.219 376 G CA 0.132 45.224 45.100 -0.013 0.000 1.319 376 G HN 1.101 nan 8.290 nan 0.000 0.653 377 C N -0.505 118.785 119.300 -0.016 0.000 3.170 377 C HA 0.836 5.296 4.460 -0.001 0.000 0.319 377 C C -0.976 173.985 174.990 -0.049 0.000 1.260 377 C CA -0.648 58.356 59.018 -0.022 0.000 1.374 377 C CB 1.172 28.900 27.740 -0.019 0.000 1.739 377 C HN 0.941 nan 8.230 nan 0.000 0.479 378 E N 1.780 121.947 120.200 -0.055 0.000 2.156 378 E HA 0.588 4.938 4.350 -0.001 0.000 0.279 378 E C -0.812 175.727 176.600 -0.102 0.000 0.965 378 E CA -0.603 55.756 56.400 -0.069 0.000 0.789 378 E CB 1.003 30.673 29.700 -0.051 0.000 1.098 378 E HN 0.712 nan 8.360 nan 0.000 0.397 379 I N 7.150 127.639 120.570 -0.134 0.000 2.256 379 I HA 0.034 4.204 4.170 -0.001 0.000 0.294 379 I C 1.158 177.187 176.117 -0.148 0.000 1.127 379 I CA -0.129 61.047 61.300 -0.206 0.000 1.247 379 I CB 0.430 38.222 38.000 -0.346 0.000 1.460 379 I HN 0.648 nan 8.210 nan 0.000 0.511 380 L N 3.770 124.937 121.223 -0.092 0.000 2.131 380 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 380 L C 2.124 178.992 176.870 -0.003 0.000 1.092 380 L CA 1.357 56.172 54.840 -0.042 0.000 0.759 380 L CB -0.714 41.330 42.059 -0.024 0.000 0.903 380 L HN 0.703 nan 8.230 nan 0.000 0.435 381 T N -2.565 112.010 114.554 0.036 0.000 3.186 381 T HA 0.133 4.483 4.350 -0.001 0.000 0.257 381 T C 0.787 175.594 174.700 0.178 0.000 1.029 381 T CA -0.688 61.499 62.100 0.144 0.000 0.916 381 T CB -0.316 68.709 68.868 0.261 0.000 1.041 381 T HN 0.327 nan 8.240 nan 0.000 0.562 382 R N 0.985 121.484 120.500 -0.003 0.000 2.774 382 R HA 0.334 4.674 4.340 -0.001 0.000 0.269 382 R C -0.412 175.927 176.300 0.064 0.000 1.068 382 R CA -0.741 55.354 56.100 -0.008 0.000 1.180 382 R CB 0.577 30.804 30.300 -0.122 0.000 1.077 382 R HN 0.157 nan 8.270 nan 0.000 0.513 383 R N 1.449 121.991 120.500 0.070 0.000 2.390 383 R HA 0.126 4.465 4.340 -0.001 0.000 0.291 383 R C 0.672 176.977 176.300 0.008 0.000 1.070 383 R CA -0.237 55.887 56.100 0.040 0.000 1.014 383 R CB 0.678 30.981 30.300 0.005 0.000 1.007 383 R HN 0.644 nan 8.270 nan 0.000 0.466 384 L N 1.522 122.749 121.223 0.007 0.000 2.513 384 L HA 0.018 4.358 4.340 -0.001 0.000 0.222 384 L C 0.956 177.821 176.870 -0.009 0.000 1.096 384 L CA 0.457 55.294 54.840 -0.004 0.000 0.857 384 L CB 0.042 42.100 42.059 -0.001 0.000 1.026 384 L HN 0.687 nan 8.230 nan 0.000 0.469 385 D N -2.350 118.045 120.400 -0.008 0.000 2.469 385 D HA 0.091 4.731 4.640 -0.001 0.000 0.215 385 D C 0.354 176.639 176.300 -0.025 0.000 1.154 385 D CA 0.078 54.071 54.000 -0.012 0.000 0.832 385 D CB 0.770 41.567 40.800 -0.004 0.000 1.008 385 D HN -0.047 nan 8.370 nan 0.000 0.506 386 S N -0.915 114.763 115.700 -0.037 0.000 2.543 386 S HA 0.576 5.045 4.470 -0.001 0.000 0.271 386 S C 0.370 174.930 174.600 -0.066 0.000 1.148 386 S CA -0.065 58.099 58.200 -0.060 0.000 0.914 386 S CB 1.530 64.675 63.200 -0.092 0.000 1.096 386 S HN 0.108 nan 8.310 nan 0.000 0.471 387 A N 4.065 126.845 122.820 -0.067 0.000 2.015 387 A HA 0.211 4.530 4.320 -0.001 0.000 0.219 387 A C 0.919 178.454 177.584 -0.082 0.000 1.163 387 A CA 0.900 52.900 52.037 -0.061 0.000 0.646 387 A CB -0.065 18.903 19.000 -0.054 0.000 0.806 387 A HN 0.746 nan 8.150 nan 0.000 0.448 388 R N -0.921 119.494 120.500 -0.142 0.000 2.888 388 R HA 0.442 4.782 4.340 -0.001 0.000 0.266 388 R C -2.913 173.200 176.300 -0.313 0.000 1.020 388 R CA -2.349 53.615 56.100 -0.226 0.000 0.963 388 R CB 0.967 31.097 30.300 -0.283 0.000 1.197 388 R HN 0.042 nan 8.270 nan 0.000 0.481 389 P HA -0.028 nan 4.420 nan 0.000 0.272 389 P C 0.089 177.192 177.300 -0.329 0.000 1.240 389 P CA -0.108 62.772 63.100 -0.368 0.000 0.791 389 P CB 0.520 31.893 31.700 -0.546 0.000 0.978 390 H N 0.790 119.882 119.070 0.037 0.000 2.387 390 H HA -0.145 4.411 4.556 -0.001 0.000 0.299 390 H C 1.804 177.161 175.328 0.048 0.000 1.099 390 H CA 1.823 57.937 56.048 0.109 0.000 1.315 390 H CB -0.604 29.377 29.762 0.364 0.000 1.380 390 H HN 0.527 nan 8.280 nan 0.000 0.513 391 F N 1.399 121.366 119.950 0.028 0.000 2.408 391 F HA -0.081 4.446 4.527 -0.001 0.000 0.300 391 F C 1.814 177.569 175.800 -0.076 0.000 1.090 391 F CA 0.618 58.500 58.000 -0.196 0.000 1.427 391 F CB -0.481 38.142 39.000 -0.628 0.000 1.070 391 F HN 0.006 nan 8.300 nan 0.000 0.549 392 M N -0.596 118.539 119.600 -0.774 0.000 2.589 392 M HA 0.475 4.955 4.480 -0.001 0.000 0.344 392 M C -0.430 175.696 176.300 -0.290 0.000 1.168 392 M CA -0.267 54.698 55.300 -0.558 0.000 0.956 392 M CB 0.304 32.393 32.600 -0.851 0.000 1.370 392 M HN -0.063 nan 8.290 nan 0.000 0.518 393 S N 0.000 115.593 115.700 -0.178 0.000 2.498 393 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 393 S CA 0.000 58.138 58.200 -0.103 0.000 1.107 393 S CB 0.000 63.129 63.200 -0.118 0.000 0.593 393 S HN 0.000 nan 8.310 nan 0.000 0.517