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 2qfj_1_B DATA FIRST_RESID 100 DATA SEQUENCE SAAQRQGALA IMSRVYVGSI YYELGEDTIR QAFAPFGPIK SIDMSWDSVT DATA SEQUENCE MKHKGFAFVE YEVPEAAQLA LEQMNSVMLG GRNIKVGRPS NIGQAQPIID DATA SEQUENCE QLAEEARAFN RIYVASVHQD LSDDDIKSVF EAFGKIKSAT LARDPTTGKH DATA SEQUENCE KGYGFIEYEK AQSSQDAVSS MNLFDLGGQY LRVGKAVTPP MPLL 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 100 S HA 0.000 nan 4.470 nan 0.000 0.327 100 S C 0.000 174.601 174.600 0.002 0.000 1.055 100 S CA 0.000 58.202 58.200 0.003 0.000 1.107 100 S CB 0.000 63.201 63.200 0.002 0.000 0.593 101 A N 1.552 124.373 122.820 0.001 0.000 1.883 101 A HA 0.240 4.561 4.320 0.002 0.000 0.217 101 A C 2.372 179.956 177.584 -0.001 0.000 1.186 101 A CA 2.524 54.560 52.037 -0.000 0.000 0.624 101 A CB -1.666 17.334 19.000 -0.001 0.000 0.822 101 A HN 1.883 nan 8.150 nan 0.000 0.444 102 A N -0.930 121.890 122.820 -0.001 0.000 1.933 102 A HA -0.207 4.114 4.320 0.002 0.000 0.218 102 A C 2.129 179.712 177.584 -0.002 0.000 1.175 102 A CA 1.692 53.727 52.037 -0.002 0.000 0.628 102 A CB -0.508 18.491 19.000 -0.002 0.000 0.814 102 A HN 0.691 nan 8.150 nan 0.000 0.444 103 Q N -0.840 118.960 119.800 -0.001 0.000 2.083 103 Q HA -0.090 4.251 4.340 0.002 0.000 0.198 103 Q C 2.269 178.269 176.000 0.000 0.000 0.969 103 Q CA 1.259 57.062 55.803 -0.000 0.000 0.838 103 Q CB -0.148 28.591 28.738 0.001 0.000 0.900 103 Q HN 0.617 nan 8.270 nan 0.000 0.436 104 R N 0.318 120.818 120.500 0.001 0.000 2.152 104 R HA -0.123 4.218 4.340 0.002 0.000 0.232 104 R C 2.294 178.593 176.300 -0.002 0.000 1.117 104 R CA 0.820 56.920 56.100 0.000 0.000 0.981 104 R CB -0.019 30.281 30.300 -0.000 0.000 0.870 104 R HN 0.187 nan 8.270 nan 0.000 0.451 105 Q N -0.025 119.774 119.800 -0.002 0.000 2.083 105 Q HA -0.040 4.301 4.340 0.002 0.000 0.198 105 Q C 2.018 178.017 176.000 -0.001 0.000 0.969 105 Q CA 1.797 57.598 55.803 -0.002 0.000 0.838 105 Q CB -0.188 28.548 28.738 -0.003 0.000 0.900 105 Q HN 0.420 nan 8.270 nan 0.000 0.436 106 G N -0.100 108.699 108.800 -0.002 0.000 2.534 106 G HA2 -0.038 3.923 3.960 0.002 0.000 0.217 106 G HA3 -0.038 3.923 3.960 0.002 0.000 0.217 106 G C 1.395 176.295 174.900 -0.000 0.000 1.128 106 G CA 0.810 45.909 45.100 -0.002 0.000 0.784 106 G HN 0.439 nan 8.290 nan 0.000 0.542 107 A N 0.617 123.438 122.820 0.002 0.000 1.898 107 A HA 0.237 4.558 4.320 0.002 0.000 0.214 107 A C 2.337 179.925 177.584 0.007 0.000 1.183 107 A CA 0.682 52.722 52.037 0.004 0.000 0.622 107 A CB -0.302 18.701 19.000 0.005 0.000 0.824 107 A HN 0.310 nan 8.150 nan 0.000 0.444 108 L N -0.495 120.732 121.223 0.005 0.000 2.042 108 L HA -0.228 4.113 4.340 0.002 0.000 0.210 108 L C 3.101 179.980 176.870 0.015 0.000 1.076 108 L CA 1.153 55.997 54.840 0.007 0.000 0.749 108 L CB -0.594 41.466 42.059 0.002 0.000 0.893 108 L HN 0.443 nan 8.230 nan 0.000 0.432 109 A N 0.355 123.182 122.820 0.012 0.000 1.902 109 A HA -0.186 4.135 4.320 0.002 0.000 0.217 109 A C 2.195 179.790 177.584 0.017 0.000 1.181 109 A CA 1.652 53.697 52.037 0.014 0.000 0.623 109 A CB -0.652 18.351 19.000 0.004 0.000 0.818 109 A HN 0.384 nan 8.150 nan 0.000 0.443 110 I N -0.926 119.652 120.570 0.014 0.000 2.353 110 I HA -0.234 3.937 4.170 0.002 0.000 0.248 110 I C 2.458 178.596 176.117 0.035 0.000 1.119 110 I CA 1.209 62.521 61.300 0.020 0.000 1.417 110 I CB -0.346 37.662 38.000 0.013 0.000 1.078 110 I HN 0.319 nan 8.210 nan 0.000 0.421 111 M N -0.086 119.531 119.600 0.029 0.000 2.460 111 M HA -0.115 4.366 4.480 0.002 0.000 0.263 111 M C 1.790 178.118 176.300 0.046 0.000 1.071 111 M CA 1.227 56.545 55.300 0.031 0.000 1.096 111 M CB -0.250 32.359 32.600 0.016 0.000 1.408 111 M HN 0.063 nan 8.290 nan 0.000 0.463 112 S N -0.134 115.601 115.700 0.059 0.000 2.593 112 S HA 0.172 4.643 4.470 0.002 0.000 0.217 112 S C 0.375 175.055 174.600 0.133 0.000 0.966 112 S CA 0.074 58.334 58.200 0.099 0.000 0.914 112 S CB -0.037 63.217 63.200 0.091 0.000 0.776 112 S HN 0.374 nan 8.310 nan 0.000 0.523 113 R N 1.292 121.854 120.500 0.104 0.000 2.514 113 R HA 0.565 4.906 4.340 0.002 0.000 0.301 113 R C -0.816 175.562 176.300 0.130 0.000 0.962 113 R CA -0.538 55.625 56.100 0.106 0.000 0.882 113 R CB 1.815 32.181 30.300 0.110 0.000 1.143 113 R HN 0.127 nan 8.270 nan 0.000 0.452 114 V N 0.315 120.284 119.914 0.093 0.000 2.604 114 V HA 0.450 4.571 4.120 0.002 0.000 0.305 114 V C -0.985 175.122 176.094 0.023 0.000 1.043 114 V CA -1.081 61.264 62.300 0.075 0.000 0.888 114 V CB 1.409 33.257 31.823 0.040 0.000 0.995 114 V HN 0.769 nan 8.190 nan 0.000 0.429 115 Y N 4.710 124.965 120.300 -0.075 0.000 2.359 115 Y HA 0.682 5.233 4.550 0.001 0.000 0.334 115 Y C -0.512 175.258 175.900 -0.216 0.000 1.058 115 Y CA -0.445 57.502 58.100 -0.253 0.000 1.244 115 Y CB 1.317 39.654 38.460 -0.206 0.000 1.187 115 Y HN 0.618 nan 8.280 nan 0.000 0.510 116 V N 7.067 126.433 119.914 -0.914 0.000 2.384 116 V HA 0.690 4.811 4.120 0.002 0.000 0.287 116 V C 0.393 175.912 176.094 -0.959 0.000 1.020 116 V CA -0.253 61.612 62.300 -0.726 0.000 0.850 116 V CB 0.934 32.467 31.823 -0.482 0.000 0.987 116 V HN 1.050 nan 8.190 nan 0.000 0.436 117 G N 2.042 110.344 108.800 -0.830 0.000 2.498 117 G HA2 0.669 4.630 3.960 0.002 0.000 0.312 117 G HA3 0.669 4.630 3.960 0.002 0.000 0.312 117 G C 0.276 175.139 174.900 -0.062 0.000 1.230 117 G CA -0.004 44.832 45.100 -0.441 0.000 0.968 117 G HN 1.685 nan 8.290 nan 0.000 0.481 118 S N -0.875 114.861 115.700 0.060 0.000 3.867 118 S HA -0.176 4.295 4.470 0.002 0.000 0.334 118 S C 0.381 175.040 174.600 0.098 0.000 1.069 118 S CA 0.656 58.914 58.200 0.096 0.000 0.977 118 S CB -2.292 nan 63.200 nan 0.000 0.889 118 S HN 0.813 nan 8.310 nan 0.000 0.484 119 I N 2.216 122.837 120.570 0.085 0.000 2.452 119 I HA 0.256 4.426 4.170 0.002 0.000 0.287 119 I C 0.977 177.186 176.117 0.153 0.000 1.079 119 I CA -0.666 60.690 61.300 0.093 0.000 1.387 119 I CB 0.378 38.398 38.000 0.034 0.000 1.404 119 I HN 0.525 nan 8.210 nan 0.000 0.522 120 Y N 8.325 128.656 120.300 0.051 0.000 2.757 120 Y HA -0.205 4.346 4.550 0.001 0.000 0.344 120 Y C 1.062 177.010 175.900 0.081 0.000 1.263 120 Y CA -0.550 57.588 58.100 0.063 0.000 1.493 120 Y CB 0.276 38.736 38.460 0.001 0.000 1.342 120 Y HN 0.545 nan 8.280 nan 0.000 0.627 121 Y N 1.366 121.345 120.300 -0.535 0.000 2.483 121 Y HA -0.037 4.514 4.550 0.001 0.000 0.291 121 Y C 1.704 177.212 175.900 -0.653 0.000 1.143 121 Y CA 1.452 59.240 58.100 -0.519 0.000 1.289 121 Y CB -0.171 38.123 38.460 -0.276 0.000 0.983 121 Y HN 0.725 nan 8.280 nan 0.000 0.556 122 E N 1.374 120.713 120.200 -1.435 0.000 2.447 122 E HA 0.077 4.428 4.350 0.002 0.000 0.195 122 E C 0.110 176.523 176.600 -0.313 0.000 1.028 122 E CA -0.098 55.879 56.400 -0.707 0.000 0.876 122 E CB 0.114 29.455 29.700 -0.598 0.000 0.885 122 E HN 0.540 nan 8.360 nan 0.000 0.500 123 L N 1.273 122.336 121.223 -0.267 0.000 2.410 123 L HA 0.296 4.636 4.340 0.002 0.000 0.273 123 L C 0.851 177.698 176.870 -0.038 0.000 1.152 123 L CA -0.124 54.683 54.840 -0.054 0.000 0.855 123 L CB 0.921 43.009 42.059 0.048 0.000 1.129 123 L HN -0.034 nan 8.230 nan 0.000 0.463 124 G N 1.295 110.089 108.800 -0.010 0.000 2.667 124 G HA2 0.366 4.327 3.960 0.002 0.000 0.310 124 G HA3 0.366 4.327 3.960 0.002 0.000 0.310 124 G C 0.309 175.214 174.900 0.008 0.000 1.259 124 G CA -0.379 44.721 45.100 -0.001 0.000 1.019 124 G HN 0.667 nan 8.290 nan 0.000 0.496 125 E N -0.021 120.178 120.200 -0.002 0.000 2.208 125 E HA -0.218 4.133 4.350 0.002 0.000 0.202 125 E C 1.989 178.598 176.600 0.014 0.000 1.014 125 E CA 2.157 58.555 56.400 -0.004 0.000 0.819 125 E CB -0.021 29.665 29.700 -0.022 0.000 0.735 125 E HN 0.670 nan 8.360 nan 0.000 0.469 126 D N -0.956 119.452 120.400 0.015 0.000 2.144 126 D HA -0.129 4.512 4.640 0.002 0.000 0.200 126 D C 1.577 177.904 176.300 0.043 0.000 0.978 126 D CA 1.560 55.574 54.000 0.024 0.000 0.833 126 D CB -0.785 40.023 40.800 0.013 0.000 0.961 126 D HN 0.071 nan 8.370 nan 0.000 0.470 127 T N 0.634 115.217 114.554 0.049 0.000 2.770 127 T HA -0.014 4.337 4.350 0.002 0.000 0.263 127 T C 1.878 176.644 174.700 0.110 0.000 1.039 127 T CA 0.629 62.768 62.100 0.066 0.000 1.142 127 T CB -0.093 68.814 68.868 0.065 0.000 0.868 127 T HN 0.070 nan 8.240 nan 0.000 0.435 128 I N 1.753 122.398 120.570 0.127 0.000 2.091 128 I HA -0.191 3.980 4.170 0.002 0.000 0.239 128 I C 2.630 178.916 176.117 0.281 0.000 1.061 128 I CA 1.537 62.971 61.300 0.223 0.000 1.317 128 I CB -1.214 36.848 38.000 0.103 0.000 1.031 128 I HN 0.244 nan 8.210 nan 0.000 0.401 129 R N 0.759 121.347 120.500 0.146 0.000 2.113 129 R HA -0.260 4.081 4.340 0.002 0.000 0.244 129 R C 2.306 178.697 176.300 0.151 0.000 1.142 129 R CA 2.172 58.350 56.100 0.130 0.000 0.953 129 R CB -0.325 30.012 30.300 0.063 0.000 0.860 129 R HN 0.459 nan 8.270 nan 0.000 0.438 130 Q N -0.777 119.088 119.800 0.108 0.000 2.170 130 Q HA -0.095 4.246 4.340 0.002 0.000 0.203 130 Q C 1.815 177.851 176.000 0.060 0.000 0.976 130 Q CA 1.644 57.488 55.803 0.069 0.000 0.858 130 Q CB 0.004 28.768 28.738 0.044 0.000 0.907 130 Q HN 0.513 nan 8.270 nan 0.000 0.433 131 A N -1.144 121.730 122.820 0.090 0.000 2.072 131 A HA -0.018 4.302 4.320 0.002 0.000 0.216 131 A C 1.194 178.706 177.584 -0.120 0.000 1.156 131 A CA 0.567 52.587 52.037 -0.029 0.000 0.701 131 A CB -0.100 18.868 19.000 -0.054 0.000 0.816 131 A HN 0.397 nan 8.150 nan 0.000 0.458 132 F N -1.317 118.755 119.950 0.203 0.000 2.720 132 F HA 0.314 4.842 4.527 0.000 0.000 0.301 132 F C 2.336 178.381 175.800 0.409 0.000 1.103 132 F CA 0.327 58.583 58.000 0.426 0.000 1.291 132 F CB 0.185 39.378 39.000 0.321 0.000 1.086 132 F HN 0.199 nan 8.300 nan 0.000 0.592 133 A N 0.832 123.830 122.820 0.296 0.000 2.070 133 A HA -0.066 4.255 4.320 0.002 0.000 0.220 133 A C -0.586 177.006 177.584 0.014 0.000 1.159 133 A CA 1.204 53.367 52.037 0.208 0.000 0.656 133 A CB -1.690 17.379 19.000 0.115 0.000 0.800 133 A HN 0.175 nan 8.150 nan 0.000 0.453 134 P HA -0.074 nan 4.420 nan 0.000 0.226 134 P C 0.488 177.475 177.300 -0.520 0.000 1.153 134 P CA 0.752 63.580 63.100 -0.453 0.000 0.777 134 P CB -0.135 31.168 31.700 -0.662 0.000 0.794 135 F N -1.135 118.867 119.950 0.087 0.000 2.776 135 F HA 0.434 4.963 4.527 0.003 0.000 0.300 135 F C 1.426 177.158 175.800 -0.113 0.000 1.116 135 F CA 0.349 58.330 58.000 -0.032 0.000 1.375 135 F CB -0.286 38.616 39.000 -0.164 0.000 1.109 135 F HN -0.141 nan 8.300 nan 0.000 0.585 136 G N 0.055 108.918 108.800 0.105 0.000 2.352 136 G HA2 0.207 4.168 3.960 0.002 0.000 0.303 136 G HA3 0.207 4.168 3.960 0.002 0.000 0.303 136 G C -3.296 171.801 174.900 0.328 0.000 1.593 136 G CA -1.306 43.865 45.100 0.119 0.000 0.963 136 G HN -0.273 nan 8.290 nan 0.000 0.685 137 P HA 0.248 nan 4.420 nan 0.000 0.267 137 P C 0.323 177.773 177.300 0.251 0.000 1.209 137 P CA -0.116 63.120 63.100 0.226 0.000 0.763 137 P CB 0.739 32.559 31.700 0.200 0.000 0.816 138 I N 3.849 124.518 120.570 0.165 0.000 2.598 138 I HA 0.005 4.176 4.170 0.002 0.000 0.284 138 I C 1.716 177.846 176.117 0.022 0.000 1.140 138 I CA 0.394 61.706 61.300 0.021 0.000 1.420 138 I CB 0.125 38.109 38.000 -0.027 0.000 1.387 138 I HN 0.432 nan 8.210 nan 0.000 0.553 139 K N 4.570 124.968 120.400 -0.002 0.000 2.137 139 K HA 0.001 4.322 4.320 0.002 0.000 0.202 139 K C 0.311 176.904 176.600 -0.011 0.000 1.052 139 K CA 0.753 57.051 56.287 0.019 0.000 0.961 139 K CB 0.361 32.880 32.500 0.033 0.000 0.741 139 K HN 0.882 nan 8.250 nan 0.000 0.452 140 S N -1.633 114.039 115.700 -0.047 0.000 2.627 140 S HA 0.489 4.960 4.470 0.002 0.000 0.268 140 S C -1.165 173.395 174.600 -0.067 0.000 1.130 140 S CA -1.164 57.009 58.200 -0.044 0.000 0.819 140 S CB 0.730 63.913 63.200 -0.029 0.000 1.100 140 S HN -0.016 nan 8.310 nan 0.000 0.465 141 I N 1.033 121.574 120.570 -0.048 0.000 2.607 141 I HA 0.407 4.578 4.170 0.002 0.000 0.290 141 I C -1.792 174.323 176.117 -0.003 0.000 1.129 141 I CA -0.531 60.743 61.300 -0.044 0.000 1.042 141 I CB 2.289 40.250 38.000 -0.064 0.000 1.242 141 I HN 0.595 nan 8.210 nan 0.000 0.421 142 D N 7.096 127.532 120.400 0.060 0.000 2.441 142 D HA 0.459 5.099 4.640 0.002 0.000 0.231 142 D C -0.452 175.935 176.300 0.145 0.000 1.073 142 D CA -0.074 53.987 54.000 0.102 0.000 0.850 142 D CB 1.348 42.224 40.800 0.126 0.000 1.062 142 D HN 0.256 nan 8.370 nan 0.000 0.524 143 M N 1.444 121.073 119.600 0.049 0.000 2.157 143 M HA 0.227 4.708 4.480 0.002 0.000 0.354 143 M C 0.544 176.835 176.300 -0.016 0.000 1.170 143 M CA -0.522 54.774 55.300 -0.007 0.000 1.060 143 M CB 1.654 34.240 32.600 -0.024 0.000 1.615 143 M HN 0.235 nan 8.290 nan 0.000 0.460 144 S N 3.450 119.025 115.700 -0.209 0.000 2.549 144 S HA 0.110 4.581 4.470 0.002 0.000 0.278 144 S C -1.213 173.388 174.600 0.002 0.000 1.344 144 S CA 0.159 58.185 58.200 -0.290 0.000 1.025 144 S CB 0.466 62.943 63.200 -1.205 0.000 0.851 144 S HN 0.699 nan 8.310 nan 0.000 0.530 145 W N 2.566 123.773 121.300 -0.156 0.000 3.138 145 W HA 0.280 4.941 4.660 0.001 0.000 0.331 145 W C -0.868 175.616 176.519 -0.059 0.000 1.166 145 W CA -0.587 56.700 57.345 -0.097 0.000 1.212 145 W CB 1.678 31.102 29.460 -0.060 0.000 1.399 145 W HN 0.750 nan 8.180 nan 0.000 0.514 146 D N 1.275 121.162 120.400 -0.854 0.000 2.368 146 D HA 0.087 4.728 4.640 0.002 0.000 0.218 146 D C 1.376 177.422 176.300 -0.424 0.000 1.112 146 D CA 0.706 54.406 54.000 -0.500 0.000 0.834 146 D CB 0.559 41.113 40.800 -0.410 0.000 0.953 146 D HN 0.349 nan 8.370 nan 0.000 0.505 147 S N -1.763 113.664 115.700 -0.456 0.000 2.600 147 S HA -0.318 4.152 4.470 0.002 0.000 0.271 147 S C 1.304 175.865 174.600 -0.066 0.000 1.344 147 S CA 1.622 59.802 58.200 -0.033 0.000 1.466 147 S CB -1.074 62.172 63.200 0.077 0.000 1.901 147 S HN 0.319 nan 8.310 nan 0.000 0.747 148 V N -0.727 119.093 119.914 -0.155 0.000 3.134 148 V HA 0.034 4.155 4.120 0.002 0.000 0.222 148 V C 2.161 178.160 176.094 -0.158 0.000 1.247 148 V CA 1.035 63.271 62.300 -0.107 0.000 1.281 148 V CB -1.217 30.561 31.823 -0.075 0.000 1.169 148 V HN 0.377 nan 8.190 nan 0.000 0.512 149 T N 0.517 114.947 114.554 -0.206 0.000 2.653 149 T HA -0.273 4.078 4.350 0.002 0.000 0.267 149 T C 1.050 175.613 174.700 -0.229 0.000 1.037 149 T CA 2.180 64.152 62.100 -0.212 0.000 1.159 149 T CB -0.308 68.405 68.868 -0.258 0.000 0.859 149 T HN 0.290 nan 8.240 nan 0.000 0.449 150 M N 0.110 119.485 119.600 -0.375 0.000 2.936 150 M HA -0.089 4.392 4.480 0.002 0.000 0.234 150 M C -0.698 175.226 176.300 -0.627 0.000 0.473 150 M CA 0.496 55.560 55.300 -0.393 0.000 0.818 150 M CB -1.174 31.382 32.600 -0.073 0.000 2.986 150 M HN 0.230 nan 8.290 nan 0.000 0.578 151 K N -1.546 118.222 120.400 -1.053 0.000 2.499 151 K HA 0.755 5.076 4.320 0.002 0.000 0.284 151 K C 0.064 176.216 176.600 -0.747 0.000 1.039 151 K CA 0.034 55.849 56.287 -0.788 0.000 0.873 151 K CB 0.399 32.738 32.500 -0.269 0.000 1.545 151 K HN 0.361 nan 8.250 nan 0.000 0.402 152 H N 0.695 119.643 119.070 -0.204 0.000 2.551 152 H HA 0.289 4.846 4.556 0.002 0.000 0.358 152 H C 0.512 175.729 175.328 -0.186 0.000 1.151 152 H CA 0.074 56.064 56.048 -0.097 0.000 1.374 152 H CB 0.501 nan 29.762 nan 0.000 1.473 152 H HN 0.376 nan 8.280 nan 0.000 0.574 153 K N 0.777 121.009 120.400 -0.280 0.000 2.522 153 K HA 0.185 4.506 4.320 0.002 0.000 0.194 153 K C 1.259 177.822 176.600 -0.062 0.000 1.026 153 K CA 0.778 56.950 56.287 -0.191 0.000 1.119 153 K CB 0.118 32.531 32.500 -0.145 0.000 0.856 153 K HN 1.081 nan 8.250 nan 0.000 0.513 154 G N 1.407 110.144 108.800 -0.104 0.000 2.175 154 G HA2 -0.265 3.696 3.960 0.002 0.000 0.244 154 G HA3 -0.265 3.696 3.960 0.002 0.000 0.244 154 G C -0.020 174.947 174.900 0.112 0.000 0.982 154 G CA 0.291 45.429 45.100 0.062 0.000 0.641 154 G HN 0.377 nan 8.290 nan 0.000 0.527 155 F N -1.400 118.528 119.950 -0.037 0.000 2.664 155 F HA 0.949 5.477 4.527 0.002 0.000 0.317 155 F C -0.063 175.635 175.800 -0.170 0.000 1.108 155 F CA -1.051 56.854 58.000 -0.158 0.000 0.957 155 F CB 1.135 40.070 39.000 -0.109 0.000 1.365 155 F HN 0.872 nan 8.300 nan 0.000 0.475 156 A N 0.475 123.189 122.820 -0.178 0.000 2.568 156 A HA 0.856 5.177 4.320 0.002 0.000 0.291 156 A C -2.354 174.995 177.584 -0.391 0.000 1.159 156 A CA -0.823 51.105 52.037 -0.183 0.000 0.679 156 A CB 1.277 20.186 19.000 -0.151 0.000 1.285 156 A HN 0.715 nan 8.150 nan 0.000 0.428 157 F N 0.220 120.151 119.950 -0.033 0.000 2.539 157 F HA 0.521 5.049 4.527 0.001 0.000 0.328 157 F C -0.203 175.510 175.800 -0.144 0.000 1.148 157 F CA -0.569 57.402 58.000 -0.049 0.000 0.940 157 F CB 2.298 41.313 39.000 0.026 0.000 1.194 157 F HN 0.311 nan 8.300 nan 0.000 0.438 158 V N 2.747 122.598 119.914 -0.105 0.000 2.427 158 V HA 0.398 4.519 4.120 0.002 0.000 0.286 158 V C -0.199 175.757 176.094 -0.229 0.000 1.034 158 V CA -0.791 61.350 62.300 -0.266 0.000 0.893 158 V CB 1.619 33.109 31.823 -0.553 0.000 0.982 158 V HN 0.761 nan 8.190 nan 0.000 0.452 159 E N 3.989 124.052 120.200 -0.229 0.000 2.187 159 E HA 0.453 4.804 4.350 0.002 0.000 0.268 159 E C -1.713 174.764 176.600 -0.206 0.000 0.896 159 E CA -0.513 55.803 56.400 -0.140 0.000 0.766 159 E CB 1.532 31.204 29.700 -0.048 0.000 1.142 159 E HN 0.614 nan 8.360 nan 0.000 0.408 160 Y N 1.703 122.019 120.300 0.027 0.000 2.565 160 Y HA 0.198 4.749 4.550 0.002 0.000 0.325 160 Y C 1.419 177.330 175.900 0.018 0.000 1.221 160 Y CA -0.497 57.619 58.100 0.027 0.000 1.316 160 Y CB 1.204 39.675 38.460 0.018 0.000 1.404 160 Y HN 0.586 nan 8.280 nan 0.000 0.527 161 E N 0.067 120.395 120.200 0.213 0.000 2.371 161 E HA 0.051 4.402 4.350 0.002 0.000 0.194 161 E C -0.651 176.019 176.600 0.116 0.000 1.012 161 E CA 0.450 56.936 56.400 0.144 0.000 0.860 161 E CB 0.402 30.207 29.700 0.177 0.000 0.811 161 E HN 0.341 nan 8.360 nan 0.000 0.502 162 V N -3.661 116.301 119.914 0.081 0.000 2.971 162 V HA 0.252 4.373 4.120 0.002 0.000 0.309 162 V C -2.651 173.423 176.094 -0.034 0.000 1.130 162 V CA -2.122 60.201 62.300 0.038 0.000 0.964 162 V CB 2.026 33.906 31.823 0.095 0.000 1.029 162 V HN -0.258 nan 8.190 nan 0.000 0.427 163 P HA -0.081 nan 4.420 nan 0.000 0.216 163 P C 1.209 178.403 177.300 -0.177 0.000 1.150 163 P CA 1.591 64.659 63.100 -0.054 0.000 0.837 163 P CB 0.296 31.982 31.700 -0.023 0.000 0.786 164 E N -0.406 119.600 120.200 -0.324 0.000 2.160 164 E HA -0.153 4.198 4.350 0.002 0.000 0.195 164 E C 2.085 178.191 176.600 -0.824 0.000 0.991 164 E CA 1.494 57.518 56.400 -0.626 0.000 0.810 164 E CB -1.135 27.963 29.700 -1.003 0.000 0.742 164 E HN 0.177 nan 8.360 nan 0.000 0.466 165 A N 0.937 123.245 122.820 -0.853 0.000 1.873 165 A HA -0.058 4.263 4.320 0.002 0.000 0.215 165 A C 2.380 179.572 177.584 -0.654 0.000 1.186 165 A CA 1.830 53.423 52.037 -0.740 0.000 0.616 165 A CB -0.891 17.582 19.000 -0.879 0.000 0.823 165 A HN 0.294 nan 8.150 nan 0.000 0.442 166 A N -0.808 121.823 122.820 -0.315 0.000 1.933 166 A HA -0.198 4.123 4.320 0.002 0.000 0.218 166 A C 2.160 179.708 177.584 -0.061 0.000 1.175 166 A CA 2.149 54.213 52.037 0.045 0.000 0.628 166 A CB -0.529 18.579 19.000 0.180 0.000 0.814 166 A HN 0.596 nan 8.150 nan 0.000 0.444 167 Q N -0.015 119.711 119.800 -0.124 0.000 2.050 167 Q HA -0.080 4.261 4.340 0.002 0.000 0.202 167 Q C 1.877 177.798 176.000 -0.131 0.000 0.980 167 Q CA 1.788 57.530 55.803 -0.101 0.000 0.840 167 Q CB -0.438 28.241 28.738 -0.099 0.000 0.898 167 Q HN 0.636 nan 8.270 nan 0.000 0.424 168 L N -0.179 120.943 121.223 -0.169 0.000 2.017 168 L HA -0.143 4.198 4.340 0.002 0.000 0.208 168 L C 2.494 179.093 176.870 -0.451 0.000 1.073 168 L CA 1.059 55.810 54.840 -0.148 0.000 0.745 168 L CB -0.881 41.218 42.059 0.067 0.000 0.894 168 L HN 0.383 nan 8.230 nan 0.000 0.432 169 A N 0.004 122.418 122.820 -0.677 0.000 1.892 169 A HA -0.266 4.055 4.320 0.002 0.000 0.218 169 A C 2.206 179.566 177.584 -0.375 0.000 1.188 169 A CA 1.861 53.296 52.037 -1.003 0.000 0.631 169 A CB -0.795 18.132 19.000 -0.122 0.000 0.822 169 A HN 0.305 nan 8.150 nan 0.000 0.447 170 L N 0.076 121.212 121.223 -0.144 0.000 1.956 170 L HA -0.232 4.109 4.340 0.002 0.000 0.216 170 L C 2.349 179.172 176.870 -0.077 0.000 1.073 170 L CA 2.676 57.491 54.840 -0.042 0.000 0.762 170 L CB -0.762 41.289 42.059 -0.012 0.000 0.889 170 L HN 0.559 nan 8.230 nan 0.000 0.433 171 E N -1.322 118.818 120.200 -0.100 0.000 2.267 171 E HA -0.248 4.103 4.350 0.002 0.000 0.197 171 E C 1.916 178.465 176.600 -0.085 0.000 0.998 171 E CA 1.312 57.669 56.400 -0.072 0.000 0.830 171 E CB -0.071 29.599 29.700 -0.051 0.000 0.751 171 E HN 0.670 nan 8.360 nan 0.000 0.491 172 Q N -1.160 118.532 119.800 -0.179 0.000 2.280 172 Q HA 0.180 4.521 4.340 0.002 0.000 0.228 172 Q C 1.191 177.127 176.000 -0.106 0.000 0.857 172 Q CA 0.004 55.736 55.803 -0.119 0.000 0.939 172 Q CB 0.692 29.411 28.738 -0.032 0.000 1.114 172 Q HN 0.178 nan 8.270 nan 0.000 0.514 173 M N 0.100 119.602 119.600 -0.163 0.000 2.333 173 M HA 0.123 4.604 4.480 0.002 0.000 0.257 173 M C 0.194 176.484 176.300 -0.015 0.000 1.078 173 M CA 0.123 55.353 55.300 -0.117 0.000 1.005 173 M CB -0.283 32.143 32.600 -0.290 0.000 1.444 173 M HN 0.007 nan 8.290 nan 0.000 0.496 174 N N 2.570 121.273 118.700 0.005 0.000 2.736 174 N HA 0.016 4.757 4.740 0.002 0.000 0.307 174 N C 0.107 175.627 175.510 0.016 0.000 1.212 174 N CA 0.075 53.144 53.050 0.031 0.000 1.158 174 N CB 0.197 38.699 38.487 0.025 0.000 1.460 174 N HN 0.385 nan 8.380 nan 0.000 0.514 175 S N -0.462 115.247 115.700 0.014 0.000 3.813 175 S HA 0.365 4.836 4.470 0.002 0.000 0.309 175 S C -1.003 173.601 174.600 0.007 0.000 1.136 175 S CA -0.707 57.495 58.200 0.003 0.000 1.190 175 S CB 0.534 63.727 63.200 -0.013 0.000 1.582 175 S HN 0.025 nan 8.310 nan 0.000 0.647 176 V N 1.981 121.892 119.914 -0.006 0.000 2.384 176 V HA 0.705 4.826 4.120 0.002 0.000 0.287 176 V C -1.113 174.977 176.094 -0.007 0.000 1.020 176 V CA -0.688 61.609 62.300 -0.005 0.000 0.850 176 V CB 1.076 32.890 31.823 -0.014 0.000 0.987 176 V HN 0.823 nan 8.190 nan 0.000 0.436 177 M N 7.977 127.583 119.600 0.010 0.000 3.157 177 M HA 0.527 5.008 4.480 0.002 0.000 0.213 177 M C -0.225 176.074 176.300 -0.000 0.000 1.177 177 M CA -0.268 55.043 55.300 0.020 0.000 1.109 177 M CB -0.089 32.547 32.600 0.061 0.000 1.262 177 M HN 1.576 nan 8.290 nan 0.000 0.570 178 L N 0.271 121.476 121.223 -0.030 0.000 1.794 178 L HA 0.325 4.666 4.340 0.002 0.000 0.658 178 L C 0.492 177.305 176.870 -0.095 0.000 1.026 178 L CA 0.528 55.325 54.840 -0.072 0.000 1.368 178 L CB -2.538 nan 42.059 nan 0.000 2.176 178 L HN 1.021 nan 8.230 nan 0.000 1.022 179 G N -0.371 108.387 108.800 -0.070 0.000 1.672 179 G HA2 0.619 4.580 3.960 0.002 0.000 0.110 179 G HA3 0.619 4.580 3.960 0.002 0.000 0.110 179 G C 1.102 175.979 174.900 -0.038 0.000 1.946 179 G CA 1.921 46.985 45.100 -0.061 0.000 1.302 179 G HN 2.934 nan 8.290 nan 0.000 0.416 180 G N -0.877 107.907 108.800 -0.027 0.000 4.242 180 G HA2 0.435 4.396 3.960 0.002 0.000 0.159 180 G HA3 0.435 4.396 3.960 0.002 0.000 0.159 180 G C 0.119 175.013 174.900 -0.010 0.000 0.921 180 G CA 1.020 46.109 45.100 -0.019 0.000 0.910 180 G HN 0.936 nan 8.290 nan 0.000 0.419 181 R N 0.786 121.282 120.500 -0.006 0.000 2.531 181 R HA 0.582 4.923 4.340 0.002 0.000 0.293 181 R C -0.334 175.975 176.300 0.016 0.000 1.124 181 R CA -0.350 55.754 56.100 0.007 0.000 0.945 181 R CB 0.625 30.930 30.300 0.009 0.000 1.195 181 R HN 0.109 nan 8.270 nan 0.000 0.433 182 N N 3.113 121.829 118.700 0.027 0.000 2.765 182 N HA 0.133 4.873 4.740 0.002 0.000 0.256 182 N C 0.117 175.662 175.510 0.059 0.000 0.985 182 N CA 0.325 53.402 53.050 0.046 0.000 0.980 182 N CB 0.393 38.910 38.487 0.051 0.000 1.701 182 N HN 0.511 nan 8.380 nan 0.000 0.683 183 I N 0.756 121.361 120.570 0.058 0.000 2.532 183 I HA 0.390 4.561 4.170 0.002 0.000 0.292 183 I C -0.466 175.688 176.117 0.062 0.000 1.014 183 I CA -0.257 61.082 61.300 0.066 0.000 1.340 183 I CB 0.962 39.021 38.000 0.098 0.000 1.422 183 I HN -0.270 nan 8.210 nan 0.000 0.528 184 K N 5.336 125.769 120.400 0.054 0.000 2.316 184 K HA 0.693 5.014 4.320 0.002 0.000 0.251 184 K C -1.208 175.431 176.600 0.065 0.000 0.934 184 K CA -0.831 55.505 56.287 0.081 0.000 0.802 184 K CB 2.936 35.506 32.500 0.118 0.000 1.171 184 K HN 0.537 nan 8.250 nan 0.000 0.426 185 V N 0.525 120.505 119.914 0.111 0.000 2.769 185 V HA 0.816 4.937 4.120 0.002 0.000 0.312 185 V C 0.186 176.390 176.094 0.183 0.000 1.061 185 V CA -0.612 61.761 62.300 0.122 0.000 0.931 185 V CB 2.020 33.936 31.823 0.154 0.000 1.010 185 V HN 1.017 nan 8.190 nan 0.000 0.433 186 G N 2.650 111.597 108.800 0.245 0.000 2.559 186 G HA2 0.521 4.482 3.960 0.002 0.000 0.291 186 G HA3 0.521 4.482 3.960 0.002 0.000 0.291 186 G C -1.474 173.528 174.900 0.170 0.000 1.424 186 G CA -1.046 44.168 45.100 0.191 0.000 0.786 186 G HN 0.547 nan 8.290 nan 0.000 0.485 187 R N 0.518 121.076 120.500 0.096 0.000 2.577 187 R HA 0.412 4.753 4.340 0.002 0.000 0.269 187 R C -2.038 174.319 176.300 0.095 0.000 1.084 187 R CA -1.188 54.967 56.100 0.091 0.000 1.163 187 R CB 0.624 30.956 30.300 0.053 0.000 1.100 187 R HN 0.372 nan 8.270 nan 0.000 0.547 188 P HA -0.034 nan 4.420 nan 0.000 0.272 188 P C 0.177 177.511 177.300 0.057 0.000 1.223 188 P CA -0.037 63.161 63.100 0.163 0.000 0.784 188 P CB 0.815 32.622 31.700 0.179 0.000 0.923 189 S N 0.518 116.239 115.700 0.035 0.000 2.489 189 S HA -0.067 4.404 4.470 0.002 0.000 0.228 189 S C 0.833 175.428 174.600 -0.009 0.000 0.995 189 S CA 0.478 58.667 58.200 -0.018 0.000 0.934 189 S CB -0.848 62.323 63.200 -0.048 0.000 0.771 189 S HN 0.417 nan 8.310 nan 0.000 0.522 190 N N 1.736 120.438 118.700 0.002 0.000 2.758 190 N HA 0.368 5.109 4.740 0.002 0.000 0.293 190 N C 0.928 176.436 175.510 -0.003 0.000 1.273 190 N CA -0.068 52.977 53.050 -0.007 0.000 1.022 190 N CB 0.160 38.637 38.487 -0.015 0.000 1.334 190 N HN 0.689 nan 8.380 nan 0.000 0.519 191 I N -4.261 116.309 120.570 0.000 0.000 3.030 191 I HA 0.256 4.427 4.170 0.002 0.000 0.270 191 I C 2.032 178.149 176.117 -0.001 0.000 1.211 191 I CA 0.144 61.446 61.300 0.003 0.000 1.479 191 I CB -0.436 37.568 38.000 0.008 0.000 1.105 191 I HN 0.074 nan 8.210 nan 0.000 0.447 192 G N 3.007 111.804 108.800 -0.005 0.000 2.802 192 G HA2 -0.428 3.533 3.960 0.002 0.000 0.222 192 G HA3 -0.428 3.533 3.960 0.002 0.000 0.222 192 G C 1.474 176.371 174.900 -0.004 0.000 1.248 192 G CA 2.061 47.158 45.100 -0.005 0.000 0.787 192 G HN 0.678 nan 8.290 nan 0.000 0.643 193 Q N 0.417 120.214 119.800 -0.005 0.000 2.197 193 Q HA 0.193 4.534 4.340 0.002 0.000 0.207 193 Q C 2.278 178.277 176.000 -0.002 0.000 0.984 193 Q CA 2.202 58.002 55.803 -0.004 0.000 0.869 193 Q CB -0.724 28.011 28.738 -0.005 0.000 0.906 193 Q HN 0.524 nan 8.270 nan 0.000 0.426 194 A N -0.267 122.552 122.820 -0.001 0.000 2.195 194 A HA 0.010 4.331 4.320 0.002 0.000 0.210 194 A C 1.992 179.578 177.584 0.003 0.000 1.165 194 A CA 0.553 52.590 52.037 0.001 0.000 0.806 194 A CB -0.229 18.771 19.000 0.002 0.000 0.847 194 A HN 0.273 nan 8.150 nan 0.000 0.482 195 Q N 0.941 120.742 119.800 0.003 0.000 2.133 195 Q HA -0.146 4.195 4.340 0.002 0.000 0.208 195 Q C -0.832 175.171 176.000 0.006 0.000 0.991 195 Q CA 2.696 58.502 55.803 0.004 0.000 0.867 195 Q CB -1.287 27.453 28.738 0.002 0.000 0.911 195 Q HN 0.470 nan 8.270 nan 0.000 0.417 196 P HA -0.144 nan 4.420 nan 0.000 0.214 196 P C 0.941 178.246 177.300 0.008 0.000 1.163 196 P CA 1.187 64.290 63.100 0.006 0.000 0.883 196 P CB -0.043 31.660 31.700 0.004 0.000 0.788 197 I N -1.373 119.201 120.570 0.007 0.000 2.252 197 I HA -0.183 3.988 4.170 0.002 0.000 0.245 197 I C 2.312 178.436 176.117 0.011 0.000 1.102 197 I CA 1.282 62.588 61.300 0.009 0.000 1.385 197 I CB -0.877 37.127 38.000 0.007 0.000 1.064 197 I HN -0.130 nan 8.210 nan 0.000 0.414 198 I N 0.253 120.829 120.570 0.010 0.000 2.163 198 I HA -0.326 3.845 4.170 0.002 0.000 0.243 198 I C 2.060 178.185 176.117 0.015 0.000 1.085 198 I CA 1.501 62.808 61.300 0.012 0.000 1.347 198 I CB -0.606 37.401 38.000 0.011 0.000 1.044 198 I HN 0.265 nan 8.210 nan 0.000 0.408 199 D N 0.277 120.685 120.400 0.014 0.000 2.117 199 D HA -0.227 4.414 4.640 0.002 0.000 0.197 199 D C 2.088 178.400 176.300 0.020 0.000 0.987 199 D CA 1.230 55.239 54.000 0.016 0.000 0.829 199 D CB -0.262 40.545 40.800 0.012 0.000 0.961 199 D HN 0.262 nan 8.370 nan 0.000 0.460 200 Q N 0.864 120.675 119.800 0.018 0.000 2.096 200 Q HA -0.106 4.235 4.340 0.002 0.000 0.204 200 Q C 2.309 178.326 176.000 0.030 0.000 0.982 200 Q CA 1.133 56.950 55.803 0.022 0.000 0.850 200 Q CB -0.548 28.201 28.738 0.018 0.000 0.901 200 Q HN 0.321 nan 8.270 nan 0.000 0.422 201 L N -0.444 120.795 121.223 0.026 0.000 2.017 201 L HA -0.154 4.186 4.340 0.002 0.000 0.208 201 L C 2.398 179.293 176.870 0.042 0.000 1.073 201 L CA 1.155 56.014 54.840 0.031 0.000 0.745 201 L CB -0.830 41.241 42.059 0.019 0.000 0.894 201 L HN 0.277 nan 8.230 nan 0.000 0.432 202 A N -0.201 122.640 122.820 0.036 0.000 1.978 202 A HA -0.276 4.045 4.320 0.002 0.000 0.220 202 A C 2.269 179.885 177.584 0.053 0.000 1.170 202 A CA 2.022 54.084 52.037 0.042 0.000 0.636 202 A CB -0.516 18.502 19.000 0.031 0.000 0.810 202 A HN 0.522 nan 8.150 nan 0.000 0.448 203 E N -0.003 120.226 120.200 0.047 0.000 2.047 203 E HA -0.205 4.146 4.350 0.002 0.000 0.191 203 E C 1.846 178.487 176.600 0.068 0.000 0.987 203 E CA 1.317 57.745 56.400 0.048 0.000 0.799 203 E CB -0.158 29.563 29.700 0.035 0.000 0.752 203 E HN 0.752 nan 8.360 nan 0.000 0.449 204 E N 0.338 120.588 120.200 0.082 0.000 2.150 204 E HA -0.158 4.193 4.350 0.002 0.000 0.193 204 E C 2.052 178.779 176.600 0.211 0.000 0.985 204 E CA 0.757 57.234 56.400 0.127 0.000 0.814 204 E CB -0.136 29.638 29.700 0.124 0.000 0.752 204 E HN 0.354 nan 8.360 nan 0.000 0.466 205 A N 1.837 124.759 122.820 0.171 0.000 1.972 205 A HA -0.188 4.133 4.320 0.002 0.000 0.219 205 A C 2.005 179.731 177.584 0.237 0.000 1.169 205 A CA 1.109 53.272 52.037 0.210 0.000 0.635 205 A CB -0.406 18.666 19.000 0.121 0.000 0.810 205 A HN 0.094 nan 8.150 nan 0.000 0.446 206 R N -0.409 120.179 120.500 0.148 0.000 2.293 206 R HA -0.014 4.327 4.340 0.002 0.000 0.219 206 R C 1.869 178.218 176.300 0.080 0.000 1.091 206 R CA 0.814 56.978 56.100 0.107 0.000 1.004 206 R CB -0.371 29.968 30.300 0.064 0.000 0.865 206 R HN 0.492 nan 8.270 nan 0.000 0.469 207 A N 0.330 123.189 122.820 0.064 0.000 2.238 207 A HA 0.124 4.445 4.320 0.002 0.000 0.208 207 A C 0.139 177.547 177.584 -0.294 0.000 1.177 207 A CA 0.335 52.297 52.037 -0.126 0.000 0.804 207 A CB 0.115 18.984 19.000 -0.219 0.000 0.823 207 A HN 0.068 nan 8.150 nan 0.000 0.482 208 F N -0.527 119.452 119.950 0.048 0.000 2.561 208 F HA 0.398 4.925 4.527 0.000 0.000 0.321 208 F C -0.063 175.786 175.800 0.082 0.000 1.065 208 F CA -1.141 56.897 58.000 0.063 0.000 0.934 208 F CB 1.486 40.524 39.000 0.063 0.000 1.215 208 F HN -0.044 nan 8.300 nan 0.000 0.471 209 N N 2.201 121.077 118.700 0.295 0.000 3.228 209 N HA 0.152 4.893 4.740 0.002 0.000 0.289 209 N C -0.771 174.913 175.510 0.290 0.000 1.419 209 N CA -0.278 52.917 53.050 0.242 0.000 1.088 209 N CB 0.766 39.379 38.487 0.209 0.000 1.357 209 N HN 0.517 nan 8.380 nan 0.000 0.504 210 R N 1.799 122.464 120.500 0.274 0.000 2.393 210 R HA 0.528 4.869 4.340 0.002 0.000 0.310 210 R C -0.299 176.146 176.300 0.241 0.000 0.968 210 R CA -0.535 55.719 56.100 0.257 0.000 0.867 210 R CB 0.832 31.267 30.300 0.225 0.000 1.124 210 R HN 0.361 nan 8.270 nan 0.000 0.450 211 I N 0.815 121.514 120.570 0.216 0.000 2.740 211 I HA 0.495 4.666 4.170 0.002 0.000 0.303 211 I C -1.532 174.591 176.117 0.010 0.000 1.044 211 I CA -1.261 60.124 61.300 0.142 0.000 1.064 211 I CB 1.906 39.994 38.000 0.147 0.000 1.249 211 I HN 0.653 nan 8.210 nan 0.000 0.433 212 Y N 4.839 124.998 120.300 -0.234 0.000 2.341 212 Y HA 0.741 5.292 4.550 0.001 0.000 0.337 212 Y C -1.412 174.314 175.900 -0.289 0.000 1.014 212 Y CA -0.663 57.100 58.100 -0.563 0.000 1.111 212 Y CB 1.672 39.781 38.460 -0.584 0.000 1.194 212 Y HN 0.467 nan 8.280 nan 0.000 0.462 213 V N 6.156 125.650 119.914 -0.701 0.000 2.540 213 V HA 0.879 5.000 4.120 0.002 0.000 0.302 213 V C -0.338 175.410 176.094 -0.577 0.000 1.035 213 V CA -0.363 61.664 62.300 -0.455 0.000 0.873 213 V CB 0.951 32.599 31.823 -0.292 0.000 0.992 213 V HN 1.010 nan 8.190 nan 0.000 0.428 214 A N 2.636 125.241 122.820 -0.359 0.000 2.437 214 A HA 0.829 5.150 4.320 0.002 0.000 0.292 214 A C 0.393 177.965 177.584 -0.018 0.000 1.173 214 A CA -0.230 51.684 52.037 -0.205 0.000 0.785 214 A CB 1.536 20.431 19.000 -0.176 0.000 1.351 214 A HN 1.393 nan 8.150 nan 0.000 0.431 215 S N -1.470 114.241 115.700 0.017 0.000 3.749 215 S HA -0.129 4.342 4.470 0.002 0.000 0.348 215 S C -0.142 174.518 174.600 0.101 0.000 1.045 215 S CA 0.657 58.881 58.200 0.040 0.000 1.051 215 S CB -1.739 61.477 63.200 0.026 0.000 0.898 215 S HN 1.189 nan 8.310 nan 0.000 0.472 216 V N 3.364 123.366 119.914 0.147 0.000 2.408 216 V HA 0.206 4.326 4.120 0.002 0.000 0.267 216 V C 0.989 177.270 176.094 0.312 0.000 1.047 216 V CA -0.645 61.789 62.300 0.223 0.000 0.937 216 V CB 0.837 32.796 31.823 0.226 0.000 0.999 216 V HN 0.584 nan 8.190 nan 0.000 0.472 217 H N 4.978 124.131 119.070 0.138 0.000 3.092 217 H HA -0.056 4.501 4.556 0.001 0.000 0.332 217 H C 1.476 176.940 175.328 0.227 0.000 1.029 217 H CA 0.968 57.091 56.048 0.125 0.000 1.376 217 H CB 0.903 30.698 29.762 0.057 0.000 1.329 217 H HN 0.854 nan 8.280 nan 0.000 0.598 218 Q N 2.967 123.032 119.800 0.441 0.000 2.181 218 Q HA -0.164 4.177 4.340 0.002 0.000 0.205 218 Q C 0.652 176.860 176.000 0.348 0.000 0.980 218 Q CA 1.765 57.864 55.803 0.493 0.000 0.862 218 Q CB 0.142 29.002 28.738 0.204 0.000 0.905 218 Q HN 0.595 nan 8.270 nan 0.000 0.429 219 D N 0.419 121.053 120.400 0.390 0.000 2.234 219 D HA 0.020 4.661 4.640 0.002 0.000 0.205 219 D C 0.279 176.561 176.300 -0.030 0.000 0.962 219 D CA 0.220 54.275 54.000 0.092 0.000 0.855 219 D CB 0.026 40.811 40.800 -0.024 0.000 0.951 219 D HN 0.138 nan 8.370 nan 0.000 0.500 220 L N 0.886 122.078 121.223 -0.052 0.000 2.485 220 L HA 0.043 4.384 4.340 0.002 0.000 0.275 220 L C 0.847 177.612 176.870 -0.175 0.000 1.207 220 L CA 0.446 55.227 54.840 -0.099 0.000 0.855 220 L CB 0.835 42.859 42.059 -0.057 0.000 1.114 220 L HN -0.228 nan 8.230 nan 0.000 0.485 221 S N 0.859 116.483 115.700 -0.128 0.000 2.768 221 S HA 0.305 4.776 4.470 0.002 0.000 0.300 221 S C 0.648 175.176 174.600 -0.119 0.000 1.122 221 S CA -0.582 57.536 58.200 -0.136 0.000 0.995 221 S CB 0.935 64.087 63.200 -0.080 0.000 1.195 221 S HN 0.719 nan 8.310 nan 0.000 0.547 222 D N 1.327 121.668 120.400 -0.098 0.000 2.084 222 D HA -0.081 4.560 4.640 0.002 0.000 0.194 222 D C 1.333 177.602 176.300 -0.051 0.000 0.990 222 D CA 1.400 55.354 54.000 -0.077 0.000 0.826 222 D CB -0.240 40.523 40.800 -0.062 0.000 0.971 222 D HN 0.488 nan 8.370 nan 0.000 0.453 223 D N 0.691 121.067 120.400 -0.041 0.000 2.218 223 D HA -0.129 4.512 4.640 0.002 0.000 0.204 223 D C 1.384 177.675 176.300 -0.015 0.000 0.976 223 D CA 0.740 54.724 54.000 -0.027 0.000 0.853 223 D CB -0.134 40.651 40.800 -0.025 0.000 0.939 223 D HN 0.318 nan 8.370 nan 0.000 0.481 224 D N 0.856 121.243 120.400 -0.021 0.000 2.097 224 D HA -0.106 4.535 4.640 0.002 0.000 0.195 224 D C 2.321 178.643 176.300 0.036 0.000 0.989 224 D CA 0.362 54.358 54.000 -0.007 0.000 0.827 224 D CB 0.045 40.830 40.800 -0.024 0.000 0.966 224 D HN 0.159 nan 8.370 nan 0.000 0.456 225 I N 1.472 122.066 120.570 0.041 0.000 2.127 225 I HA -0.269 3.902 4.170 0.002 0.000 0.241 225 I C 2.501 178.720 176.117 0.170 0.000 1.075 225 I CA 1.151 62.529 61.300 0.129 0.000 1.334 225 I CB -0.929 37.066 38.000 -0.007 0.000 1.040 225 I HN 0.041 nan 8.210 nan 0.000 0.405 226 K N 0.711 121.140 120.400 0.048 0.000 2.020 226 K HA -0.246 4.075 4.320 0.002 0.000 0.212 226 K C 2.463 179.104 176.600 0.068 0.000 1.050 226 K CA 2.304 58.611 56.287 0.033 0.000 0.929 226 K CB -0.168 32.324 32.500 -0.014 0.000 0.714 226 K HN 0.175 nan 8.250 nan 0.000 0.443 227 S N -0.240 115.483 115.700 0.037 0.000 2.348 227 S HA -0.130 4.341 4.470 0.002 0.000 0.221 227 S C 1.958 176.550 174.600 -0.013 0.000 1.033 227 S CA 1.541 59.745 58.200 0.007 0.000 1.010 227 S CB -0.394 62.799 63.200 -0.013 0.000 0.891 227 S HN 0.241 nan 8.310 nan 0.000 0.442 228 V N 0.929 120.838 119.914 -0.009 0.000 2.252 228 V HA -0.166 3.955 4.120 0.002 0.000 0.249 228 V C 2.195 178.170 176.094 -0.197 0.000 1.056 228 V CA 2.327 64.544 62.300 -0.139 0.000 1.022 228 V CB -0.921 30.796 31.823 -0.176 0.000 0.641 228 V HN 0.547 nan 8.190 nan 0.000 0.445 229 F N 0.822 120.763 119.950 -0.015 0.000 2.259 229 F HA -0.100 4.428 4.527 0.000 0.000 0.298 229 F C 2.441 178.361 175.800 0.200 0.000 1.088 229 F CA 1.381 59.481 58.000 0.166 0.000 1.358 229 F CB -0.477 38.641 39.000 0.195 0.000 1.040 229 F HN 0.355 nan 8.300 nan 0.000 0.505 230 E N 0.441 120.774 120.200 0.221 0.000 2.510 230 E HA -0.101 4.250 4.350 0.002 0.000 0.202 230 E C 1.797 178.441 176.600 0.074 0.000 1.072 230 E CA 0.722 57.221 56.400 0.165 0.000 0.883 230 E CB -0.371 29.365 29.700 0.059 0.000 0.818 230 E HN 0.352 nan 8.360 nan 0.000 0.548 231 A N 0.458 123.206 122.820 -0.120 0.000 2.167 231 A HA 0.074 4.395 4.320 0.002 0.000 0.214 231 A C 1.100 178.428 177.584 -0.426 0.000 1.151 231 A CA 0.263 52.095 52.037 -0.341 0.000 0.735 231 A CB -0.364 18.296 19.000 -0.566 0.000 0.802 231 A HN 0.291 nan 8.150 nan 0.000 0.467 232 F N -0.883 119.123 119.950 0.092 0.000 2.721 232 F HA 0.452 4.982 4.527 0.004 0.000 0.301 232 F C 1.248 177.054 175.800 0.011 0.000 1.096 232 F CA 0.330 58.328 58.000 -0.002 0.000 1.308 232 F CB 0.449 39.382 39.000 -0.111 0.000 1.086 232 F HN 0.295 nan 8.300 nan 0.000 0.587 233 G N 0.090 109.078 108.800 0.313 0.000 2.328 233 G HA2 0.153 4.114 3.960 0.002 0.000 0.299 233 G HA3 0.153 4.114 3.960 0.002 0.000 0.299 233 G C -1.619 173.502 174.900 0.367 0.000 1.435 233 G CA -1.290 43.992 45.100 0.304 0.000 0.865 233 G HN -0.039 nan 8.290 nan 0.000 0.601 234 K N 0.400 120.947 120.400 0.245 0.000 2.416 234 K HA 0.389 4.710 4.320 0.002 0.000 0.283 234 K C -0.149 176.543 176.600 0.153 0.000 1.037 234 K CA -0.195 56.186 56.287 0.157 0.000 0.995 234 K CB 0.195 32.759 32.500 0.108 0.000 0.938 234 K HN 0.344 nan 8.250 nan 0.000 0.475 235 I N 5.369 125.949 120.570 0.018 0.000 2.353 235 I HA 0.078 4.249 4.170 0.002 0.000 0.293 235 I C 1.024 177.102 176.117 -0.065 0.000 0.992 235 I CA -0.380 60.832 61.300 -0.147 0.000 1.268 235 I CB 1.652 39.499 38.000 -0.255 0.000 1.387 235 I HN 0.744 nan 8.210 nan 0.000 0.478 236 K N 2.337 122.706 120.400 -0.051 0.000 2.211 236 K HA 0.095 4.416 4.320 0.002 0.000 0.201 236 K C 0.410 176.995 176.600 -0.026 0.000 1.052 236 K CA 0.561 56.844 56.287 -0.006 0.000 0.973 236 K CB 0.329 32.851 32.500 0.036 0.000 0.766 236 K HN 0.577 nan 8.250 nan 0.000 0.466 237 S N -0.935 114.729 115.700 -0.061 0.000 2.543 237 S HA 0.629 5.100 4.470 0.002 0.000 0.274 237 S C -2.139 172.401 174.600 -0.099 0.000 1.149 237 S CA -0.722 57.444 58.200 -0.058 0.000 0.866 237 S CB 1.849 65.035 63.200 -0.023 0.000 1.111 237 S HN 0.106 nan 8.310 nan 0.000 0.457 238 A N 2.484 125.250 122.820 -0.090 0.000 2.476 238 A HA 0.759 5.080 4.320 0.002 0.000 0.280 238 A C -0.417 177.121 177.584 -0.076 0.000 1.081 238 A CA -0.116 51.850 52.037 -0.118 0.000 0.753 238 A CB 1.221 20.131 19.000 -0.150 0.000 1.248 238 A HN 1.422 nan 8.150 nan 0.000 0.424 239 T N 1.926 116.449 114.554 -0.051 0.000 2.991 239 T HA 0.600 4.951 4.350 0.002 0.000 0.303 239 T C -0.860 173.822 174.700 -0.030 0.000 1.015 239 T CA -0.449 61.630 62.100 -0.035 0.000 1.007 239 T CB 0.378 69.237 68.868 -0.016 0.000 1.034 239 T HN 0.530 nan 8.240 nan 0.000 0.446 240 L N 3.804 124.995 121.223 -0.055 0.000 2.326 240 L HA 0.683 5.024 4.340 0.002 0.000 0.278 240 L C 1.201 178.024 176.870 -0.079 0.000 1.092 240 L CA -0.909 53.892 54.840 -0.066 0.000 0.810 240 L CB 0.989 43.019 42.059 -0.048 0.000 1.153 240 L HN 0.952 nan 8.230 nan 0.000 0.439 241 A N 4.420 127.113 122.820 -0.212 0.000 2.386 241 A HA 0.645 4.966 4.320 0.002 0.000 0.248 241 A C -0.099 177.400 177.584 -0.143 0.000 1.082 241 A CA -0.074 51.825 52.037 -0.229 0.000 0.789 241 A CB 0.343 19.033 19.000 -0.517 0.000 1.025 241 A HN 0.836 nan 8.150 nan 0.000 0.490 242 R N 0.011 120.470 120.500 -0.068 0.000 2.739 242 R HA 0.375 4.716 4.340 0.002 0.000 0.271 242 R C -1.552 174.744 176.300 -0.007 0.000 1.010 242 R CA -0.854 55.232 56.100 -0.023 0.000 0.897 242 R CB 1.286 31.590 30.300 0.008 0.000 1.236 242 R HN 0.805 nan 8.270 nan 0.000 0.466 243 D N 2.174 122.575 120.400 0.001 0.000 2.425 243 D HA 0.068 4.709 4.640 0.002 0.000 0.247 243 D C -1.293 175.014 176.300 0.012 0.000 1.147 243 D CA -1.545 52.462 54.000 0.011 0.000 0.879 243 D CB 1.091 41.897 40.800 0.011 0.000 1.179 243 D HN 0.147 nan 8.370 nan 0.000 0.456 244 P HA -0.157 nan 4.420 nan 0.000 0.215 244 P C 1.147 178.453 177.300 0.010 0.000 1.157 244 P CA 1.183 64.289 63.100 0.011 0.000 0.863 244 P CB 0.015 31.723 31.700 0.013 0.000 0.787 245 T N 0.281 114.841 114.554 0.011 0.000 2.555 245 T HA -0.123 4.228 4.350 0.002 0.000 0.264 245 T C 1.958 176.664 174.700 0.010 0.000 1.083 245 T CA 2.709 64.814 62.100 0.010 0.000 1.179 245 T CB -1.323 67.551 68.868 0.010 0.000 0.863 245 T HN 0.216 nan 8.240 nan 0.000 0.412 246 T N -0.379 114.181 114.554 0.011 0.000 2.896 246 T HA 0.293 4.644 4.350 0.002 0.000 0.263 246 T C 1.836 176.545 174.700 0.014 0.000 1.050 246 T CA 1.206 63.313 62.100 0.012 0.000 1.140 246 T CB -0.496 68.379 68.868 0.013 0.000 0.877 246 T HN 0.659 nan 8.240 nan 0.000 0.457 247 G N 0.971 109.780 108.800 0.015 0.000 2.195 247 G HA2 -0.141 3.820 3.960 0.002 0.000 0.246 247 G HA3 -0.141 3.820 3.960 0.002 0.000 0.246 247 G C 0.304 175.223 174.900 0.031 0.000 0.984 247 G CA 0.386 45.496 45.100 0.018 0.000 0.633 247 G HN 0.920 nan 8.290 nan 0.000 0.525 248 K N 0.843 121.263 120.400 0.034 0.000 2.368 248 K HA 0.583 4.904 4.320 0.002 0.000 0.282 248 K C 0.470 177.106 176.600 0.059 0.000 1.035 248 K CA 0.466 56.789 56.287 0.059 0.000 0.973 248 K CB -0.343 nan 32.500 nan 0.000 0.957 248 K HN 1.593 nan 8.250 nan 0.000 0.474 249 H N -0.700 118.355 119.070 -0.024 0.000 2.815 249 H HA 0.203 4.760 4.556 0.001 0.000 0.350 249 H C 0.167 175.469 175.328 -0.044 0.000 1.080 249 H CA 0.146 56.161 56.048 -0.055 0.000 1.433 249 H CB 0.859 30.583 29.762 -0.062 0.000 1.432 249 H HN 0.606 nan 8.280 nan 0.000 0.592 250 K N 3.239 123.422 120.400 -0.361 0.000 2.708 250 K HA 0.150 4.471 4.320 0.002 0.000 0.219 250 K C 0.997 177.427 176.600 -0.284 0.000 1.068 250 K CA 0.278 56.387 56.287 -0.298 0.000 1.212 250 K CB 0.307 32.779 32.500 -0.047 0.000 0.978 250 K HN 1.046 nan 8.250 nan 0.000 0.475 251 G N 1.391 109.770 108.800 -0.701 0.000 2.184 251 G HA2 -0.334 3.627 3.960 0.002 0.000 0.264 251 G HA3 -0.334 3.627 3.960 0.002 0.000 0.264 251 G C -0.104 174.880 174.900 0.141 0.000 0.975 251 G CA 1.035 46.050 45.100 -0.143 0.000 0.642 251 G HN 0.556 nan 8.290 nan 0.000 0.536 252 Y N -2.351 117.948 120.300 -0.002 0.000 2.715 252 Y HA 0.800 5.352 4.550 0.002 0.000 0.331 252 Y C 0.389 176.238 175.900 -0.085 0.000 1.197 252 Y CA -0.639 57.375 58.100 -0.144 0.000 1.079 252 Y CB 1.061 39.362 38.460 -0.265 0.000 1.298 252 Y HN 1.198 nan 8.280 nan 0.000 0.477 253 G N -0.147 108.582 108.800 -0.118 0.000 2.320 253 G HA2 0.456 4.417 3.960 0.002 0.000 0.296 253 G HA3 0.456 4.417 3.960 0.002 0.000 0.296 253 G C -2.556 172.232 174.900 -0.186 0.000 1.306 253 G CA -1.178 43.883 45.100 -0.065 0.000 0.836 253 G HN 0.605 nan 8.290 nan 0.000 0.517 254 F N -0.328 119.607 119.950 -0.026 0.000 2.532 254 F HA 0.779 5.307 4.527 0.001 0.000 0.321 254 F C 0.360 176.092 175.800 -0.112 0.000 1.089 254 F CA -0.730 57.259 58.000 -0.017 0.000 0.926 254 F CB 2.447 41.472 39.000 0.041 0.000 1.168 254 F HN 0.227 nan 8.300 nan 0.000 0.459 255 I N 2.515 123.080 120.570 -0.009 0.000 2.608 255 I HA 0.343 4.514 4.170 0.002 0.000 0.295 255 I C -1.123 174.965 176.117 -0.048 0.000 1.049 255 I CA -0.741 60.474 61.300 -0.142 0.000 1.063 255 I CB 2.182 39.966 38.000 -0.361 0.000 1.248 255 I HN 0.531 nan 8.210 nan 0.000 0.424 256 E N 6.072 126.209 120.200 -0.106 0.000 2.191 256 E HA 0.392 4.743 4.350 0.002 0.000 0.263 256 E C -1.656 174.895 176.600 -0.082 0.000 0.881 256 E CA -0.675 55.734 56.400 0.014 0.000 0.757 256 E CB 2.205 31.950 29.700 0.074 0.000 1.147 256 E HN 0.350 nan 8.360 nan 0.000 0.414 257 Y N 0.861 121.224 120.300 0.105 0.000 2.432 257 Y HA 0.146 4.697 4.550 0.003 0.000 0.322 257 Y C 1.805 177.758 175.900 0.089 0.000 1.246 257 Y CA -0.457 57.703 58.100 0.099 0.000 1.268 257 Y CB 1.232 39.757 38.460 0.109 0.000 1.276 257 Y HN 0.505 nan 8.280 nan 0.000 0.499 258 E N 0.685 121.034 120.200 0.250 0.000 2.112 258 E HA -0.040 4.311 4.350 0.002 0.000 0.190 258 E C -0.389 176.297 176.600 0.143 0.000 0.979 258 E CA 0.921 57.414 56.400 0.154 0.000 0.814 258 E CB 0.224 29.992 29.700 0.115 0.000 0.762 258 E HN 0.471 nan 8.360 nan 0.000 0.460 259 K N -0.334 120.166 120.400 0.166 0.000 2.207 259 K HA 0.443 4.764 4.320 0.002 0.000 0.255 259 K C 0.372 177.019 176.600 0.078 0.000 0.941 259 K CA -0.213 56.134 56.287 0.101 0.000 0.825 259 K CB 1.895 34.438 32.500 0.072 0.000 1.119 259 K HN -0.122 nan 8.250 nan 0.000 0.430 260 A N 1.931 124.782 122.820 0.051 0.000 1.940 260 A HA -0.251 4.070 4.320 0.002 0.000 0.219 260 A C 2.216 179.790 177.584 -0.016 0.000 1.176 260 A CA 1.822 53.877 52.037 0.031 0.000 0.631 260 A CB -0.410 18.607 19.000 0.027 0.000 0.814 260 A HN 0.872 nan 8.150 nan 0.000 0.446 261 Q N 0.096 119.885 119.800 -0.019 0.000 2.084 261 Q HA -0.122 4.219 4.340 0.002 0.000 0.202 261 Q C 2.127 178.063 176.000 -0.105 0.000 0.978 261 Q CA 2.160 57.937 55.803 -0.043 0.000 0.844 261 Q CB -0.345 28.383 28.738 -0.017 0.000 0.898 261 Q HN 0.541 nan 8.270 nan 0.000 0.426 262 S N -0.066 115.557 115.700 -0.128 0.000 2.359 262 S HA -0.235 4.236 4.470 0.002 0.000 0.223 262 S C 1.991 176.199 174.600 -0.654 0.000 1.039 262 S CA 1.339 59.354 58.200 -0.308 0.000 1.042 262 S CB -0.833 62.224 63.200 -0.238 0.000 0.915 262 S HN 0.565 nan 8.310 nan 0.000 0.439 263 S N 0.933 116.310 115.700 -0.539 0.000 2.370 263 S HA -0.235 4.236 4.470 0.002 0.000 0.226 263 S C 2.087 176.550 174.600 -0.229 0.000 1.033 263 S CA 1.871 59.854 58.200 -0.362 0.000 1.011 263 S CB -0.449 62.764 63.200 0.022 0.000 0.852 263 S HN 0.593 nan 8.310 nan 0.000 0.457 264 Q N 0.096 119.797 119.800 -0.164 0.000 2.084 264 Q HA -0.160 4.181 4.340 0.002 0.000 0.202 264 Q C 1.441 177.324 176.000 -0.195 0.000 0.978 264 Q CA 1.955 57.683 55.803 -0.124 0.000 0.844 264 Q CB -0.270 28.423 28.738 -0.074 0.000 0.898 264 Q HN 0.513 nan 8.270 nan 0.000 0.426 265 D N 0.281 120.530 120.400 -0.252 0.000 2.144 265 D HA -0.146 4.495 4.640 0.002 0.000 0.199 265 D C 1.706 177.574 176.300 -0.721 0.000 0.984 265 D CA 1.324 55.127 54.000 -0.330 0.000 0.834 265 D CB -0.285 40.411 40.800 -0.173 0.000 0.955 265 D HN 0.423 nan 8.370 nan 0.000 0.465 266 A N 0.618 122.932 122.820 -0.843 0.000 1.877 266 A HA -0.144 4.177 4.320 0.002 0.000 0.216 266 A C 2.550 179.873 177.584 -0.434 0.000 1.186 266 A CA 1.388 52.836 52.037 -0.981 0.000 0.620 266 A CB -0.808 18.040 19.000 -0.254 0.000 0.822 266 A HN 0.144 nan 8.150 nan 0.000 0.443 267 V N -0.427 119.369 119.914 -0.198 0.000 2.295 267 V HA -0.222 3.899 4.120 0.002 0.000 0.246 267 V C 2.800 178.837 176.094 -0.095 0.000 1.049 267 V CA 2.353 64.615 62.300 -0.062 0.000 1.024 267 V CB -0.907 30.906 31.823 -0.018 0.000 0.648 267 V HN 0.652 nan 8.190 nan 0.000 0.447 268 S N -0.423 115.187 115.700 -0.148 0.000 2.383 268 S HA -0.190 4.281 4.470 0.002 0.000 0.229 268 S C 2.105 176.639 174.600 -0.109 0.000 1.030 268 S CA 2.186 60.321 58.200 -0.108 0.000 1.002 268 S CB -0.175 62.960 63.200 -0.110 0.000 0.829 268 S HN 0.668 nan 8.310 nan 0.000 0.467 269 S N 0.600 116.157 115.700 -0.239 0.000 2.427 269 S HA 0.226 4.697 4.470 0.002 0.000 0.224 269 S C 1.633 176.206 174.600 -0.046 0.000 1.047 269 S CA 0.500 58.611 58.200 -0.149 0.000 0.953 269 S CB -0.102 62.965 63.200 -0.222 0.000 0.824 269 S HN 0.415 nan 8.310 nan 0.000 0.502 270 M N 1.643 121.160 119.600 -0.138 0.000 2.556 270 M HA 0.235 4.716 4.480 0.002 0.000 0.245 270 M C 0.459 176.857 176.300 0.165 0.000 1.128 270 M CA 0.018 55.303 55.300 -0.024 0.000 1.069 270 M CB -1.729 30.747 32.600 -0.207 0.000 1.469 270 M HN 0.189 nan 8.290 nan 0.000 0.494 271 N N 1.152 119.929 118.700 0.128 0.000 2.497 271 N HA 0.181 4.922 4.740 0.002 0.000 0.268 271 N C 0.498 176.123 175.510 0.193 0.000 1.171 271 N CA 0.084 53.232 53.050 0.163 0.000 0.948 271 N CB 0.494 39.051 38.487 0.118 0.000 1.069 271 N HN 0.277 nan 8.380 nan 0.000 0.460 272 L N 0.863 122.219 121.223 0.222 0.000 4.696 272 L HA -0.270 4.071 4.340 0.002 0.000 0.425 272 L C -0.278 176.790 176.870 0.330 0.000 1.115 272 L CA 0.029 55.013 54.840 0.240 0.000 0.996 272 L CB -1.865 40.271 42.059 0.129 0.000 2.077 272 L HN 0.577 nan 8.230 nan 0.000 0.792 273 F N 2.623 122.669 119.950 0.161 0.000 2.541 273 F HA 0.221 4.749 4.527 0.001 0.000 0.378 273 F C 1.022 176.855 175.800 0.056 0.000 1.068 273 F CA -0.259 57.805 58.000 0.106 0.000 1.199 273 F CB 0.397 39.423 39.000 0.042 0.000 1.091 273 F HN -0.003 nan 8.300 nan 0.000 0.555 274 D N 6.673 126.603 120.400 -0.783 0.000 2.342 274 D HA 0.137 4.778 4.640 0.002 0.000 0.260 274 D C -1.202 174.576 176.300 -0.871 0.000 1.278 274 D CA 0.017 53.487 54.000 -0.883 0.000 0.910 274 D CB 0.391 40.718 40.800 -0.789 0.000 1.079 274 D HN 0.451 nan 8.370 nan 0.000 0.496 275 L N 4.836 125.806 121.223 -0.422 0.000 2.417 275 L HA 0.617 4.958 4.340 0.002 0.000 0.259 275 L C 0.439 177.269 176.870 -0.067 0.000 1.023 275 L CA 0.575 55.357 54.840 -0.096 0.000 0.901 275 L CB 0.283 42.481 42.059 0.233 0.000 1.227 275 L HN 0.645 nan 8.230 nan 0.000 0.454 276 G N 3.421 112.159 108.800 -0.103 0.000 2.527 276 G HA2 -0.128 3.833 3.960 0.002 0.000 0.227 276 G HA3 -0.128 3.833 3.960 0.002 0.000 0.227 276 G C 0.465 175.301 174.900 -0.107 0.000 1.291 276 G CA -0.176 44.909 45.100 -0.025 0.000 0.904 276 G HN 1.229 nan 8.290 nan 0.000 0.577 277 G N 0.079 108.859 108.800 -0.034 0.000 3.327 277 G HA2 0.477 4.438 3.960 0.002 0.000 0.240 277 G HA3 0.477 4.438 3.960 0.002 0.000 0.240 277 G C 0.456 175.271 174.900 -0.143 0.000 1.222 277 G CA 0.975 46.014 45.100 -0.101 0.000 0.871 277 G HN 0.726 nan 8.290 nan 0.000 0.525 278 Q N -0.168 119.517 119.800 -0.191 0.000 2.377 278 Q HA 0.464 4.805 4.340 0.002 0.000 0.271 278 Q C -1.645 174.182 176.000 -0.289 0.000 1.077 278 Q CA -0.914 54.811 55.803 -0.131 0.000 0.820 278 Q CB 2.153 30.889 28.738 -0.003 0.000 1.347 278 Q HN 0.287 nan 8.270 nan 0.000 0.444 279 Y N 1.104 121.399 120.300 -0.008 0.000 2.342 279 Y HA 0.308 4.859 4.550 0.002 0.000 0.338 279 Y C 0.107 176.039 175.900 0.052 0.000 0.965 279 Y CA -0.706 57.397 58.100 0.005 0.000 1.159 279 Y CB 0.734 39.184 38.460 -0.015 0.000 1.157 279 Y HN 0.405 nan 8.280 nan 0.000 0.486 280 L N 4.847 126.209 121.223 0.232 0.000 2.506 280 L HA 0.144 4.484 4.340 0.002 0.000 0.281 280 L C 0.144 177.133 176.870 0.199 0.000 1.228 280 L CA -0.003 54.969 54.840 0.220 0.000 0.850 280 L CB 0.215 42.456 42.059 0.303 0.000 1.110 280 L HN 0.481 nan 8.230 nan 0.000 0.496 281 R N 2.818 123.404 120.500 0.144 0.000 2.337 281 R HA 0.517 4.857 4.340 0.002 0.000 0.319 281 R C -1.086 175.304 176.300 0.150 0.000 0.954 281 R CA -0.590 55.611 56.100 0.168 0.000 0.840 281 R CB 1.162 31.578 30.300 0.194 0.000 1.164 281 R HN 0.294 nan 8.270 nan 0.000 0.472 282 V N 0.910 120.926 119.914 0.170 0.000 2.628 282 V HA 0.923 5.044 4.120 0.002 0.000 0.306 282 V C 0.524 176.709 176.094 0.151 0.000 1.045 282 V CA -0.843 61.549 62.300 0.155 0.000 0.905 282 V CB 2.184 34.121 31.823 0.190 0.000 0.997 282 V HN 0.877 nan 8.190 nan 0.000 0.436 283 G N 1.925 110.819 108.800 0.155 0.000 2.646 283 G HA2 0.493 4.454 3.960 0.002 0.000 0.291 283 G HA3 0.493 4.454 3.960 0.002 0.000 0.291 283 G C -1.593 173.371 174.900 0.107 0.000 1.445 283 G CA -0.841 44.330 45.100 0.118 0.000 0.814 283 G HN 0.633 nan 8.290 nan 0.000 0.495 284 K N 0.352 120.799 120.400 0.078 0.000 2.326 284 K HA 0.567 4.888 4.320 0.002 0.000 0.275 284 K C 0.768 177.427 176.600 0.098 0.000 1.018 284 K CA -0.146 56.195 56.287 0.089 0.000 0.962 284 K CB 0.910 33.452 32.500 0.068 0.000 0.953 284 K HN 0.713 nan 8.250 nan 0.000 0.475 285 A N 2.698 125.607 122.820 0.148 0.000 2.466 285 A HA 0.104 4.425 4.320 0.002 0.000 0.238 285 A C 0.589 178.240 177.584 0.112 0.000 1.074 285 A CA -0.268 51.879 52.037 0.183 0.000 0.774 285 A CB 0.613 19.767 19.000 0.257 0.000 1.015 285 A HN 0.585 nan 8.150 nan 0.000 0.498 286 V N 1.542 121.507 119.914 0.084 0.000 3.380 286 V HA 0.167 4.288 4.120 0.002 0.000 0.307 286 V C 0.567 176.686 176.094 0.041 0.000 1.434 286 V CA 1.197 63.524 62.300 0.046 0.000 1.075 286 V CB -0.510 31.317 31.823 0.007 0.000 0.954 286 V HN 1.137 nan 8.190 nan 0.000 0.444 287 T N -1.561 113.020 114.554 0.044 0.000 2.843 287 T HA 0.577 4.928 4.350 0.002 0.000 0.302 287 T C -3.292 171.386 174.700 -0.035 0.000 1.232 287 T CA -1.919 60.184 62.100 0.004 0.000 1.009 287 T CB 2.817 71.669 68.868 -0.027 0.000 1.254 287 T HN -0.081 nan 8.240 nan 0.000 0.504 288 P HA 0.385 nan 4.420 nan 0.000 0.282 288 P C -2.195 174.862 177.300 -0.405 0.000 1.259 288 P CA -1.658 61.303 63.100 -0.232 0.000 0.826 288 P CB 0.813 32.513 31.700 -0.001 0.000 1.064 289 P HA -0.177 nan 4.420 nan 0.000 0.224 289 P C 0.647 177.742 177.300 -0.342 0.000 1.153 289 P CA 2.360 65.130 63.100 -0.551 0.000 0.947 289 P CB -0.222 31.081 31.700 -0.661 0.000 0.790 290 M N -4.634 114.819 119.600 -0.245 0.000 1.996 290 M HA 0.409 4.890 4.480 0.002 0.000 0.268 290 M C -2.524 173.722 176.300 -0.090 0.000 0.888 290 M CA -1.899 53.313 55.300 -0.146 0.000 0.939 290 M CB 1.914 34.451 32.600 -0.105 0.000 1.736 290 M HN -0.243 nan 8.290 nan 0.000 0.407 291 P HA 0.064 nan 4.420 nan 0.000 0.311 291 P C -0.811 176.476 177.300 -0.021 0.000 1.543 291 P CA 0.361 63.437 63.100 -0.041 0.000 0.766 291 P CB -0.637 31.037 31.700 -0.043 0.000 1.711 292 L N -3.661 117.552 121.223 -0.017 0.000 2.868 292 L HA 0.614 4.955 4.340 0.002 0.000 0.235 292 L C -1.173 175.694 176.870 -0.005 0.000 0.993 292 L CA -0.560 54.275 54.840 -0.008 0.000 1.070 292 L CB 0.040 42.093 42.059 -0.010 0.000 1.371 292 L HN -0.131 nan 8.230 nan 0.000 0.554 293 L N 0.000 121.226 121.223 0.004 0.000 2.949 293 L HA 0.000 4.341 4.340 0.002 0.000 0.249 293 L CA 0.000 54.844 54.840 0.006 0.000 0.813 293 L CB 0.000 nan 42.059 nan 0.000 0.961 293 L HN 0.000 nan 8.230 nan 0.000 0.502