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 1koo_1_A DATA FIRST_RESID 105 DATA SEQUENCE RGGAGTSQDG TSKNWFKITI PYGRKYDKAW LLSMIQSKCS VPFTPIEFHY DATA SEQUENCE ENTRAQFFVE DASTASALKA VNYKILDREN RRISIIINSS APPHTILNEL DATA SEQUENCE KPEQVEQLKL IMSKRYDGSQ QALDLKGLRS DPDLVAQNID VVLNRRSSMA DATA SEQUENCE ATLRIIEENI PELLSLNLSN NRLYRLDDMS SIVQKAPNLK ILNLSGNELK DATA SEQUENCE SERELDKIKG LKLEELWLDG NSLCDTFRDQ STYISAIRER FPKLLRLDGH DATA SEQUENCE ELPPPIAF 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 105 R HA 0.000 nan 4.340 nan 0.000 0.208 105 R C 0.000 176.294 176.300 -0.010 0.000 0.893 105 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 105 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 106 G N -0.834 107.961 108.800 -0.008 0.000 2.852 106 G HA2 0.215 4.175 3.960 -0.000 0.000 0.228 106 G HA3 0.215 4.175 3.960 -0.000 0.000 0.228 106 G C 1.073 175.968 174.900 -0.009 0.000 1.227 106 G CA 1.037 46.132 45.100 -0.007 0.000 0.854 106 G HN 1.699 nan 8.290 nan 0.000 0.573 107 G N 0.319 109.114 108.800 -0.008 0.000 2.900 107 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.223 107 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.223 107 G C 1.434 176.326 174.900 -0.013 0.000 1.293 107 G CA 1.575 46.669 45.100 -0.009 0.000 0.792 107 G HN 2.008 nan 8.290 nan 0.000 0.527 108 A N -0.382 122.429 122.820 -0.016 0.000 2.026 108 A HA 0.691 5.011 4.320 -0.000 0.000 0.201 108 A C 1.506 179.073 177.584 -0.029 0.000 1.318 108 A CA 1.530 53.554 52.037 -0.022 0.000 0.857 108 A CB 0.530 19.517 19.000 -0.022 0.000 0.939 108 A HN 2.359 nan 8.150 nan 0.000 0.476 109 G N 0.146 108.930 108.800 -0.026 0.000 3.163 109 G HA2 0.392 4.352 3.960 -0.000 0.000 0.266 109 G HA3 0.392 4.352 3.960 -0.000 0.000 0.266 109 G C -0.623 174.262 174.900 -0.025 0.000 3.692 109 G CA -0.165 44.915 45.100 -0.033 0.000 0.490 109 G HN 0.113 nan 8.290 nan 0.000 0.318 110 T N 1.763 116.306 114.554 -0.018 0.000 2.902 110 T HA 0.259 4.609 4.350 -0.000 0.000 0.301 110 T C 1.978 176.673 174.700 -0.009 0.000 1.012 110 T CA 0.588 62.681 62.100 -0.010 0.000 1.151 110 T CB 1.225 70.090 68.868 -0.005 0.000 0.946 110 T HN 1.038 nan 8.240 nan 0.000 0.542 111 S N 2.265 117.962 115.700 -0.004 0.000 2.484 111 S HA -0.145 4.325 4.470 -0.000 0.000 0.250 111 S C 0.596 175.202 174.600 0.010 0.000 0.995 111 S CA 0.909 59.110 58.200 0.002 0.000 0.967 111 S CB -0.249 62.954 63.200 0.004 0.000 0.752 111 S HN 0.777 nan 8.310 nan 0.000 0.517 112 Q N 0.965 120.771 119.800 0.009 0.000 2.451 112 Q HA 0.371 4.711 4.340 -0.000 0.000 0.281 112 Q C -1.050 174.960 176.000 0.017 0.000 1.099 112 Q CA -1.064 54.749 55.803 0.018 0.000 0.806 112 Q CB 1.377 30.125 28.738 0.016 0.000 1.419 112 Q HN 0.393 nan 8.270 nan 0.000 0.427 113 D N -0.579 119.837 120.400 0.028 0.000 2.371 113 D HA 0.197 4.837 4.640 -0.000 0.000 0.242 113 D C 0.785 177.098 176.300 0.022 0.000 1.218 113 D CA 0.568 54.587 54.000 0.031 0.000 0.945 113 D CB 0.716 41.545 40.800 0.049 0.000 1.137 113 D HN 0.776 nan 8.370 nan 0.000 0.464 114 G N -0.552 108.262 108.800 0.023 0.000 2.258 114 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.233 114 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.233 114 G C 0.952 175.860 174.900 0.013 0.000 1.006 114 G CA 1.211 46.321 45.100 0.017 0.000 0.620 114 G HN 0.884 nan 8.290 nan 0.000 0.511 115 T N -1.647 112.913 114.554 0.010 0.000 3.523 115 T HA 0.480 4.830 4.350 -0.000 0.000 0.216 115 T C 1.388 176.088 174.700 0.001 0.000 0.922 115 T CA 1.728 63.831 62.100 0.005 0.000 1.558 115 T CB -0.037 68.832 68.868 0.001 0.000 1.424 115 T HN 1.561 nan 8.240 nan 0.000 0.452 116 S N -0.156 115.539 115.700 -0.009 0.000 2.359 116 S HA 0.505 4.975 4.470 -0.000 0.000 0.148 116 S C -0.151 174.414 174.600 -0.058 0.000 1.610 116 S CA -0.874 57.312 58.200 -0.023 0.000 1.274 116 S CB 0.653 63.838 63.200 -0.024 0.000 1.380 116 S HN 0.494 nan 8.310 nan 0.000 0.380 117 K N 1.934 122.297 120.400 -0.060 0.000 2.414 117 K HA 0.134 4.454 4.320 -0.000 0.000 0.204 117 K C -0.039 176.410 176.600 -0.252 0.000 1.026 117 K CA -0.228 55.980 56.287 -0.131 0.000 1.108 117 K CB 0.016 32.513 32.500 -0.006 0.000 0.855 117 K HN 0.804 nan 8.250 nan 0.000 0.517 118 N N 0.480 119.114 118.700 -0.111 0.000 1.960 118 N HA -0.201 4.539 4.740 -0.000 0.000 0.295 118 N C -1.049 174.460 175.510 -0.002 0.000 1.364 118 N CA 0.552 53.602 53.050 0.000 0.000 0.887 118 N CB -0.110 38.470 38.487 0.156 0.000 1.226 118 N HN 0.070 nan 8.380 nan 0.000 0.492 119 W N 2.147 123.512 121.300 0.108 0.000 2.415 119 W HA 0.671 5.331 4.660 -0.000 0.000 0.355 119 W C -0.326 176.246 176.519 0.089 0.000 1.161 119 W CA -0.750 56.719 57.345 0.207 0.000 1.315 119 W CB 0.885 30.387 29.460 0.069 0.000 1.261 119 W HN 0.279 nan 8.180 nan 0.000 0.636 120 F N 1.039 121.354 119.950 0.609 0.000 2.591 120 F HA 0.320 4.846 4.527 -0.000 0.000 0.309 120 F C -0.324 175.753 175.800 0.461 0.000 1.098 120 F CA -1.582 56.664 58.000 0.410 0.000 0.937 120 F CB 2.043 41.190 39.000 0.245 0.000 1.250 120 F HN 0.031 nan 8.300 nan 0.000 0.447 121 K N 3.602 124.183 120.400 0.302 0.000 2.473 121 K HA 0.605 4.925 4.320 -0.000 0.000 0.246 121 K C -1.468 175.053 176.600 -0.133 0.000 1.011 121 K CA -0.491 55.738 56.287 -0.097 0.000 0.984 121 K CB 0.431 32.905 32.500 -0.043 0.000 1.250 121 K HN 0.480 nan 8.250 nan 0.000 0.454 122 I N 2.947 123.364 120.570 -0.254 0.000 2.325 122 I HA 0.168 4.338 4.170 -0.000 0.000 0.291 122 I C -0.045 175.739 176.117 -0.555 0.000 1.019 122 I CA -0.017 61.070 61.300 -0.356 0.000 1.302 122 I CB 1.692 39.444 38.000 -0.413 0.000 1.401 122 I HN 0.381 nan 8.210 nan 0.000 0.485 123 T N 7.049 121.403 114.554 -0.334 0.000 2.815 123 T HA 0.574 4.924 4.350 -0.000 0.000 0.289 123 T C 0.088 174.668 174.700 -0.200 0.000 1.000 123 T CA -0.352 61.581 62.100 -0.278 0.000 0.958 123 T CB 0.653 69.402 68.868 -0.198 0.000 0.944 123 T HN 0.251 nan 8.240 nan 0.000 0.442 124 I N 4.946 125.420 120.570 -0.160 0.000 2.308 124 I HA 0.246 4.416 4.170 -0.000 0.000 0.293 124 I C -2.317 173.774 176.117 -0.043 0.000 1.078 124 I CA -2.336 58.922 61.300 -0.071 0.000 1.292 124 I CB 0.419 38.429 38.000 0.016 0.000 1.423 124 I HN 0.228 nan 8.210 nan 0.000 0.493 125 P HA 0.030 nan 4.420 nan 0.000 0.265 125 P C -0.723 176.502 177.300 -0.125 0.000 1.222 125 P CA 0.415 63.354 63.100 -0.267 0.000 0.767 125 P CB -0.040 31.424 31.700 -0.394 0.000 0.801 126 Y N 0.567 120.961 120.300 0.155 0.000 4.716 126 Y HA -0.246 4.304 4.550 -0.000 0.000 0.245 126 Y C 1.836 177.980 175.900 0.407 0.000 1.061 126 Y CA -0.192 58.049 58.100 0.235 0.000 2.094 126 Y CB -2.293 36.320 38.460 0.255 0.000 1.598 126 Y HN 0.515 nan 8.280 nan 0.000 0.687 127 G N 0.490 109.571 108.800 0.469 0.000 2.469 127 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.220 127 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.220 127 G C 1.595 176.942 174.900 0.746 0.000 1.136 127 G CA 1.131 46.577 45.100 0.576 0.000 0.759 127 G HN 0.362 nan 8.290 nan 0.000 0.562 128 R N 0.737 121.616 120.500 0.631 0.000 2.119 128 R HA -0.085 4.254 4.340 -0.000 0.000 0.246 128 R C 1.957 178.391 176.300 0.224 0.000 1.146 128 R CA 1.276 57.642 56.100 0.444 0.000 0.962 128 R CB -0.358 30.068 30.300 0.209 0.000 0.863 128 R HN 0.344 nan 8.270 nan 0.000 0.442 129 K N -0.301 120.176 120.400 0.128 0.000 2.665 129 K HA -0.066 4.254 4.320 -0.000 0.000 0.196 129 K C -0.603 175.666 176.600 -0.551 0.000 1.021 129 K CA 0.452 56.587 56.287 -0.253 0.000 1.066 129 K CB -0.039 32.206 32.500 -0.426 0.000 0.849 129 K HN 0.130 nan 8.250 nan 0.000 0.500 130 Y N -1.363 119.061 120.300 0.207 0.000 2.571 130 Y HA 0.125 4.675 4.550 -0.000 0.000 0.341 130 Y C -0.328 175.772 175.900 0.334 0.000 1.076 130 Y CA -2.245 56.001 58.100 0.244 0.000 1.029 130 Y CB 0.843 39.598 38.460 0.492 0.000 1.308 130 Y HN -0.130 nan 8.280 nan 0.000 0.461 131 D N 1.740 122.433 120.400 0.488 0.000 2.383 131 D HA 0.040 4.680 4.640 -0.000 0.000 0.252 131 D C 1.019 177.628 176.300 0.516 0.000 1.166 131 D CA 0.212 54.468 54.000 0.426 0.000 0.879 131 D CB 1.231 42.238 40.800 0.344 0.000 1.164 131 D HN 0.644 nan 8.370 nan 0.000 0.462 132 K N 3.197 123.894 120.400 0.496 0.000 2.089 132 K HA -0.273 4.046 4.320 -0.000 0.000 0.210 132 K C 1.570 178.330 176.600 0.267 0.000 1.048 132 K CA 1.633 58.226 56.287 0.510 0.000 0.926 132 K CB -0.087 32.774 32.500 0.603 0.000 0.714 132 K HN 0.506 nan 8.250 nan 0.000 0.448 133 A N 0.614 123.580 122.820 0.244 0.000 1.841 133 A HA -0.184 4.136 4.320 -0.000 0.000 0.214 133 A C 1.944 179.618 177.584 0.150 0.000 1.195 133 A CA 1.437 53.564 52.037 0.150 0.000 0.611 133 A CB -1.247 17.842 19.000 0.148 0.000 0.835 133 A HN 0.728 nan 8.150 nan 0.000 0.443 134 W N 0.558 121.909 121.300 0.085 0.000 2.332 134 W HA -0.221 4.439 4.660 -0.000 0.000 0.321 134 W C 1.732 178.298 176.519 0.077 0.000 1.219 134 W CA 2.078 59.472 57.345 0.080 0.000 1.277 134 W CB -0.607 28.920 29.460 0.111 0.000 1.161 134 W HN 0.289 nan 8.180 nan 0.000 0.476 135 L N 0.978 122.314 121.223 0.189 0.000 2.021 135 L HA -0.251 4.089 4.340 -0.000 0.000 0.215 135 L C 2.378 179.088 176.870 -0.268 0.000 1.074 135 L CA 2.197 56.965 54.840 -0.121 0.000 0.760 135 L CB -1.309 40.952 42.059 0.338 0.000 0.889 135 L HN 0.214 nan 8.230 nan 0.000 0.433 136 L N -1.089 120.054 121.223 -0.133 0.000 2.072 136 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 136 L C 2.603 179.381 176.870 -0.153 0.000 1.079 136 L CA 1.348 56.127 54.840 -0.102 0.000 0.752 136 L CB -0.607 41.338 42.059 -0.190 0.000 0.906 136 L HN 0.483 nan 8.230 nan 0.000 0.436 137 S N -1.307 114.253 115.700 -0.233 0.000 2.423 137 S HA -0.154 4.316 4.470 -0.000 0.000 0.231 137 S C 1.959 176.404 174.600 -0.258 0.000 1.014 137 S CA 0.695 58.754 58.200 -0.235 0.000 0.965 137 S CB -0.234 62.855 63.200 -0.186 0.000 0.785 137 S HN 0.219 nan 8.310 nan 0.000 0.495 138 M N 1.125 120.468 119.600 -0.427 0.000 2.476 138 M HA 0.318 4.798 4.480 -0.000 0.000 0.262 138 M C 1.650 177.795 176.300 -0.258 0.000 1.079 138 M CA 0.494 55.507 55.300 -0.480 0.000 1.104 138 M CB -1.012 30.975 32.600 -1.022 0.000 1.409 138 M HN 0.424 nan 8.290 nan 0.000 0.467 139 I N -1.343 119.156 120.570 -0.117 0.000 2.364 139 I HA -0.218 3.952 4.170 -0.000 0.000 0.241 139 I C 2.264 178.505 176.117 0.207 0.000 1.082 139 I CA 0.493 61.822 61.300 0.049 0.000 1.401 139 I CB -0.487 37.611 38.000 0.163 0.000 1.126 139 I HN 0.127 nan 8.210 nan 0.000 0.429 140 Q N 1.165 121.160 119.800 0.325 0.000 2.173 140 Q HA -0.235 4.104 4.340 -0.000 0.000 0.208 140 Q C 2.160 178.174 176.000 0.024 0.000 0.989 140 Q CA 2.312 58.189 55.803 0.123 0.000 0.872 140 Q CB -0.362 28.226 28.738 -0.251 0.000 0.909 140 Q HN 0.480 nan 8.270 nan 0.000 0.420 141 S N -0.220 115.461 115.700 -0.031 0.000 2.436 141 S HA -0.180 4.290 4.470 -0.000 0.000 0.215 141 S C 1.642 176.226 174.600 -0.027 0.000 1.047 141 S CA 1.408 59.577 58.200 -0.051 0.000 1.086 141 S CB -0.339 62.807 63.200 -0.091 0.000 1.072 141 S HN 0.351 nan 8.310 nan 0.000 0.411 142 K N 0.943 121.322 120.400 -0.035 0.000 2.520 142 K HA -0.030 4.290 4.320 -0.000 0.000 0.197 142 K C 1.118 177.712 176.600 -0.010 0.000 1.043 142 K CA 0.239 56.511 56.287 -0.026 0.000 0.944 142 K CB -1.534 30.942 32.500 -0.040 0.000 0.770 142 K HN 0.503 nan 8.250 nan 0.000 0.480 143 C N 1.063 120.371 119.300 0.013 0.000 2.470 143 C HA 0.286 4.746 4.460 -0.000 0.000 0.350 143 C C 0.857 175.859 174.990 0.020 0.000 1.341 143 C CA -0.396 58.643 59.018 0.034 0.000 2.440 143 C CB 0.500 28.320 27.740 0.134 0.000 2.295 143 C HN 0.484 nan 8.230 nan 0.000 0.645 144 S N 1.890 117.602 115.700 0.020 0.000 2.300 144 S HA 0.574 5.044 4.470 -0.000 0.000 0.172 144 S C -0.734 173.870 174.600 0.006 0.000 1.484 144 S CA 0.091 58.294 58.200 0.004 0.000 1.265 144 S CB -0.412 62.785 63.200 -0.006 0.000 1.313 144 S HN 2.069 nan 8.310 nan 0.000 0.387 145 V N -3.832 116.092 119.914 0.017 0.000 3.013 145 V HA 0.505 4.625 4.120 -0.000 0.000 0.274 145 V C -3.706 172.396 176.094 0.013 0.000 1.941 145 V CA -1.726 60.580 62.300 0.010 0.000 0.921 145 V CB 0.076 31.906 31.823 0.011 0.000 1.340 145 V HN 0.189 nan 8.190 nan 0.000 0.425 146 P HA 0.599 nan 4.420 nan 0.000 0.266 146 P C -1.049 176.220 177.300 -0.053 0.000 1.567 146 P CA -0.009 63.046 63.100 -0.074 0.000 1.077 146 P CB 0.144 31.792 31.700 -0.086 0.000 1.396 147 F N 0.794 120.666 119.950 -0.129 0.000 2.408 147 F HA 0.710 5.237 4.527 -0.000 0.000 0.344 147 F C -0.457 175.211 175.800 -0.220 0.000 1.112 147 F CA -0.602 57.301 58.000 -0.162 0.000 1.096 147 F CB 0.930 39.831 39.000 -0.165 0.000 1.129 147 F HN -0.029 nan 8.300 nan 0.000 0.486 148 T N 5.379 119.886 114.554 -0.079 0.000 2.770 148 T HA 0.379 4.729 4.350 -0.000 0.000 0.283 148 T C -2.709 171.906 174.700 -0.142 0.000 0.988 148 T CA -1.394 60.601 62.100 -0.175 0.000 0.957 148 T CB 1.279 70.085 68.868 -0.105 0.000 0.930 148 T HN 0.397 nan 8.240 nan 0.000 0.443 149 P HA 0.214 nan 4.420 nan 0.000 0.264 149 P C -0.373 176.926 177.300 -0.002 0.000 1.236 149 P CA -0.129 62.730 63.100 -0.402 0.000 0.811 149 P CB -0.093 31.333 31.700 -0.456 0.000 0.840 150 I N 4.253 124.935 120.570 0.187 0.000 2.213 150 I HA 0.031 4.201 4.170 -0.000 0.000 0.295 150 I C 0.065 176.338 176.117 0.261 0.000 1.172 150 I CA -0.141 61.317 61.300 0.263 0.000 1.443 150 I CB -0.616 37.649 38.000 0.442 0.000 1.491 150 I HN 0.375 nan 8.210 nan 0.000 0.652 151 E N 2.650 122.951 120.200 0.169 0.000 3.726 151 E HA -0.233 4.117 4.350 -0.000 0.000 0.165 151 E C -0.707 175.952 176.600 0.098 0.000 1.525 151 E CA 0.284 56.745 56.400 0.102 0.000 0.867 151 E CB -1.411 28.295 29.700 0.010 0.000 1.077 151 E HN 0.392 nan 8.360 nan 0.000 0.378 152 F N 3.221 123.195 119.950 0.039 0.000 2.399 152 F HA 0.542 5.069 4.527 -0.000 0.000 0.313 152 F C 1.241 177.081 175.800 0.067 0.000 1.202 152 F CA 0.550 58.617 58.000 0.111 0.000 1.192 152 F CB 0.604 39.715 39.000 0.185 0.000 1.256 152 F HN 0.496 nan 8.300 nan 0.000 0.558 153 H N -0.295 118.367 119.070 -0.680 0.000 2.894 153 H HA 0.278 4.834 4.556 -0.000 0.000 0.282 153 H C -2.255 172.594 175.328 -0.799 0.000 1.448 153 H CA -1.271 54.452 56.048 -0.541 0.000 1.158 153 H CB 0.483 30.159 29.762 -0.143 0.000 1.818 153 H HN 0.529 nan 8.280 nan 0.000 0.493 154 Y N 0.372 120.522 120.300 -0.250 0.000 2.388 154 Y HA 0.234 4.784 4.550 -0.000 0.000 0.328 154 Y C -0.258 175.494 175.900 -0.245 0.000 0.963 154 Y CA -0.594 57.352 58.100 -0.255 0.000 1.240 154 Y CB 1.895 40.267 38.460 -0.147 0.000 1.118 154 Y HN 0.621 nan 8.280 nan 0.000 0.484 155 E N 4.767 124.852 120.200 -0.193 0.000 2.026 155 E HA 0.141 4.491 4.350 -0.000 0.000 0.253 155 E C 0.480 177.054 176.600 -0.045 0.000 1.056 155 E CA 0.271 56.571 56.400 -0.167 0.000 0.927 155 E CB -0.201 29.347 29.700 -0.255 0.000 1.172 155 E HN 0.738 nan 8.360 nan 0.000 0.445 156 N N 1.356 120.059 118.700 0.005 0.000 2.213 156 N HA -0.269 4.471 4.740 -0.000 0.000 0.179 156 N C 0.100 175.661 175.510 0.084 0.000 0.626 156 N CA 2.282 55.350 53.050 0.030 0.000 1.436 156 N CB -1.093 37.404 38.487 0.017 0.000 1.439 156 N HN 0.429 nan 8.380 nan 0.000 0.407 157 T N 2.382 116.998 114.554 0.102 0.000 3.145 157 T HA 0.271 4.621 4.350 -0.000 0.000 0.255 157 T C 0.657 175.475 174.700 0.197 0.000 1.039 157 T CA -0.048 62.157 62.100 0.176 0.000 0.928 157 T CB 0.222 69.221 68.868 0.218 0.000 1.029 157 T HN 0.216 nan 8.240 nan 0.000 0.554 158 R N 1.699 122.259 120.500 0.100 0.000 2.410 158 R HA 0.671 5.011 4.340 -0.000 0.000 0.288 158 R C -0.508 175.728 176.300 -0.108 0.000 1.051 158 R CA -0.308 55.788 56.100 -0.008 0.000 1.021 158 R CB 0.988 31.225 30.300 -0.104 0.000 1.032 158 R HN 0.228 nan 8.270 nan 0.000 0.481 159 A N 3.465 126.212 122.820 -0.122 0.000 2.304 159 A HA 0.403 4.723 4.320 -0.000 0.000 0.314 159 A C -0.868 176.622 177.584 -0.156 0.000 1.187 159 A CA -0.635 51.273 52.037 -0.215 0.000 0.810 159 A CB 1.016 20.094 19.000 0.131 0.000 1.183 159 A HN 0.792 nan 8.150 nan 0.000 0.487 160 Q N 1.141 120.829 119.800 -0.186 0.000 2.479 160 Q HA 0.761 5.101 4.340 -0.000 0.000 0.276 160 Q C -1.335 174.684 176.000 0.033 0.000 0.989 160 Q CA -0.843 54.833 55.803 -0.211 0.000 0.864 160 Q CB 1.446 30.046 28.738 -0.230 0.000 1.444 160 Q HN 0.946 nan 8.270 nan 0.000 0.388 161 F N -1.136 118.826 119.950 0.020 0.000 2.869 161 F HA 0.833 5.360 4.527 -0.000 0.000 0.325 161 F C -1.564 174.035 175.800 -0.334 0.000 1.184 161 F CA -1.582 56.375 58.000 -0.072 0.000 0.951 161 F CB 0.928 40.028 39.000 0.167 0.000 1.421 161 F HN 0.467 nan 8.300 nan 0.000 0.501 162 F N 0.079 120.327 119.950 0.495 0.000 2.575 162 F HA 0.806 5.333 4.527 -0.000 0.000 0.330 162 F C -0.528 175.616 175.800 0.574 0.000 1.056 162 F CA -1.221 57.054 58.000 0.457 0.000 0.964 162 F CB 2.246 41.390 39.000 0.240 0.000 1.258 162 F HN 0.300 nan 8.300 nan 0.000 0.484 163 V N 1.457 121.878 119.914 0.845 0.000 2.623 163 V HA 0.214 4.334 4.120 -0.000 0.000 0.304 163 V C 0.279 176.605 176.094 0.387 0.000 1.054 163 V CA -0.638 61.970 62.300 0.514 0.000 0.882 163 V CB 1.707 33.712 31.823 0.303 0.000 1.002 163 V HN 0.780 nan 8.190 nan 0.000 0.424 164 E N 2.539 122.745 120.200 0.009 0.000 2.005 164 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 164 E C 0.758 177.204 176.600 -0.256 0.000 0.987 164 E CA 0.833 56.919 56.400 -0.523 0.000 0.814 164 E CB -0.056 29.303 29.700 -0.569 0.000 0.772 164 E HN 0.848 nan 8.360 nan 0.000 0.453 165 D N -0.086 120.199 120.400 -0.192 0.000 2.586 165 D HA -0.047 4.593 4.640 -0.000 0.000 0.234 165 D C 0.735 176.838 176.300 -0.328 0.000 1.132 165 D CA 0.776 54.662 54.000 -0.191 0.000 0.860 165 D CB 1.026 41.736 40.800 -0.150 0.000 1.159 165 D HN 0.205 nan 8.370 nan 0.000 0.490 166 A N 3.393 126.074 122.820 -0.232 0.000 1.865 166 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 166 A C 2.216 179.492 177.584 -0.513 0.000 1.191 166 A CA 1.710 53.558 52.037 -0.316 0.000 0.623 166 A CB -0.425 18.614 19.000 0.064 0.000 0.826 166 A HN 0.570 nan 8.150 nan 0.000 0.444 167 S N -1.085 114.459 115.700 -0.258 0.000 2.527 167 S HA -0.021 4.449 4.470 -0.000 0.000 0.222 167 S C 1.857 176.331 174.600 -0.210 0.000 0.985 167 S CA 1.030 59.112 58.200 -0.197 0.000 0.921 167 S CB -0.259 62.879 63.200 -0.103 0.000 0.772 167 S HN 0.685 nan 8.310 nan 0.000 0.529 168 T N 2.576 116.986 114.554 -0.239 0.000 2.614 168 T HA -0.070 4.280 4.350 -0.000 0.000 0.263 168 T C 2.250 176.811 174.700 -0.230 0.000 1.055 168 T CA 1.364 63.362 62.100 -0.170 0.000 1.162 168 T CB -0.614 68.181 68.868 -0.122 0.000 0.863 168 T HN 0.445 nan 8.240 nan 0.000 0.414 169 A N 1.175 123.758 122.820 -0.394 0.000 1.940 169 A HA -0.221 4.099 4.320 -0.000 0.000 0.221 169 A C 2.520 179.941 177.584 -0.273 0.000 1.190 169 A CA 2.629 54.426 52.037 -0.401 0.000 0.647 169 A CB -1.400 17.034 19.000 -0.944 0.000 0.821 169 A HN 0.485 nan 8.150 nan 0.000 0.457 170 S N -0.428 115.094 115.700 -0.297 0.000 2.389 170 S HA -0.160 4.310 4.470 -0.000 0.000 0.231 170 S C 1.792 176.336 174.600 -0.095 0.000 1.052 170 S CA 1.795 59.911 58.200 -0.140 0.000 1.053 170 S CB -0.470 62.658 63.200 -0.120 0.000 0.886 170 S HN 1.096 nan 8.310 nan 0.000 0.456 171 A N -0.461 122.295 122.820 -0.107 0.000 2.276 171 A HA 0.394 4.714 4.320 -0.000 0.000 0.212 171 A C 1.387 178.909 177.584 -0.102 0.000 1.230 171 A CA 0.213 52.202 52.037 -0.079 0.000 0.844 171 A CB -0.210 18.754 19.000 -0.059 0.000 0.860 171 A HN 0.491 nan 8.150 nan 0.000 0.486 172 L N -1.884 119.261 121.223 -0.130 0.000 2.577 172 L HA 0.272 4.612 4.340 -0.000 0.000 0.225 172 L C 1.834 178.642 176.870 -0.103 0.000 1.053 172 L CA 1.130 55.868 54.840 -0.169 0.000 0.866 172 L CB -0.129 41.797 42.059 -0.221 0.000 1.132 172 L HN 0.190 nan 8.230 nan 0.000 0.486 173 K N 0.442 120.804 120.400 -0.063 0.000 2.487 173 K HA 0.218 4.538 4.320 -0.000 0.000 0.192 173 K C 1.567 178.153 176.600 -0.023 0.000 1.027 173 K CA 0.789 57.057 56.287 -0.030 0.000 1.054 173 K CB 0.060 32.562 32.500 0.002 0.000 0.824 173 K HN 0.166 nan 8.250 nan 0.000 0.510 174 A N -0.491 122.307 122.820 -0.035 0.000 2.115 174 A HA 0.133 4.453 4.320 -0.000 0.000 0.211 174 A C 0.689 178.264 177.584 -0.014 0.000 1.169 174 A CA 0.179 52.204 52.037 -0.020 0.000 0.787 174 A CB 0.373 19.358 19.000 -0.026 0.000 0.858 174 A HN 0.046 nan 8.150 nan 0.000 0.474 175 V N 2.384 122.278 119.914 -0.035 0.000 3.067 175 V HA 0.133 4.253 4.120 -0.000 0.000 0.388 175 V C -0.444 175.641 176.094 -0.015 0.000 1.330 175 V CA -0.248 62.033 62.300 -0.032 0.000 1.501 175 V CB -1.255 30.526 31.823 -0.070 0.000 1.382 175 V HN 0.380 nan 8.190 nan 0.000 0.532 176 N N 0.668 119.384 118.700 0.026 0.000 2.399 176 N HA 0.296 5.036 4.740 -0.000 0.000 0.295 176 N C 0.220 175.839 175.510 0.182 0.000 1.048 176 N CA -0.546 52.543 53.050 0.065 0.000 0.886 176 N CB 1.431 39.947 38.487 0.048 0.000 1.185 176 N HN 0.416 nan 8.380 nan 0.000 0.487 177 Y N 0.972 121.272 120.300 -0.000 0.000 4.604 177 Y HA -0.319 4.231 4.550 -0.000 0.000 0.230 177 Y C 0.612 176.522 175.900 0.016 0.000 1.066 177 Y CA 1.140 59.251 58.100 0.018 0.000 1.990 177 Y CB -1.075 37.395 38.460 0.017 0.000 1.619 177 Y HN 0.553 nan 8.280 nan 0.000 0.649 178 K N 0.608 121.009 120.400 0.002 0.000 2.099 178 K HA 0.249 4.569 4.320 -0.000 0.000 0.203 178 K C 0.830 177.376 176.600 -0.089 0.000 1.047 178 K CA 1.128 57.386 56.287 -0.048 0.000 0.963 178 K CB 0.032 32.522 32.500 -0.017 0.000 0.759 178 K HN 0.415 nan 8.250 nan 0.000 0.451 179 I N 1.783 122.311 120.570 -0.070 0.000 2.532 179 I HA 0.150 4.320 4.170 -0.000 0.000 0.292 179 I C 0.024 176.136 176.117 -0.008 0.000 1.014 179 I CA -0.435 60.840 61.300 -0.041 0.000 1.340 179 I CB 0.954 38.916 38.000 -0.064 0.000 1.422 179 I HN -0.051 nan 8.210 nan 0.000 0.528 180 L N 6.277 127.531 121.223 0.052 0.000 2.401 180 L HA 0.296 4.636 4.340 -0.000 0.000 0.263 180 L C -0.283 176.695 176.870 0.180 0.000 1.004 180 L CA -0.780 54.099 54.840 0.065 0.000 0.881 180 L CB 0.636 42.690 42.059 -0.008 0.000 1.219 180 L HN 0.666 nan 8.230 nan 0.000 0.441 181 D N 3.994 124.547 120.400 0.256 0.000 2.325 181 D HA -0.089 4.551 4.640 -0.000 0.000 0.237 181 D C 1.190 177.558 176.300 0.112 0.000 1.328 181 D CA -0.196 53.969 54.000 0.275 0.000 0.918 181 D CB 0.575 41.607 40.800 0.387 0.000 1.156 181 D HN 0.573 nan 8.370 nan 0.000 0.485 182 R N 0.096 120.600 120.500 0.007 0.000 2.073 182 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 182 R C 1.255 177.545 176.300 -0.018 0.000 1.134 182 R CA 0.909 56.992 56.100 -0.029 0.000 0.952 182 R CB -0.869 29.369 30.300 -0.103 0.000 0.850 182 R HN 0.432 nan 8.270 nan 0.000 0.433 183 E N 1.205 121.388 120.200 -0.027 0.000 2.455 183 E HA -0.124 4.226 4.350 -0.000 0.000 0.202 183 E C -0.297 176.310 176.600 0.011 0.000 1.045 183 E CA 0.346 56.733 56.400 -0.023 0.000 0.872 183 E CB -0.588 29.087 29.700 -0.042 0.000 0.792 183 E HN 0.364 nan 8.360 nan 0.000 0.542 184 N N 0.446 119.167 118.700 0.034 0.000 2.663 184 N HA -0.179 4.561 4.740 -0.000 0.000 0.263 184 N C -0.741 174.800 175.510 0.052 0.000 1.109 184 N CA 0.666 53.740 53.050 0.041 0.000 0.701 184 N CB -0.436 38.066 38.487 0.024 0.000 0.879 184 N HN 0.136 nan 8.380 nan 0.000 0.550 185 R N 0.003 120.552 120.500 0.082 0.000 2.962 185 R HA 0.584 4.924 4.340 -0.000 0.000 0.256 185 R C -0.608 175.751 176.300 0.099 0.000 1.199 185 R CA -0.997 55.163 56.100 0.101 0.000 1.012 185 R CB 0.977 31.356 30.300 0.132 0.000 1.289 185 R HN -0.022 nan 8.270 nan 0.000 0.462 186 R N 0.915 121.489 120.500 0.124 0.000 2.480 186 R HA 0.398 4.738 4.340 -0.000 0.000 0.306 186 R C -0.777 175.611 176.300 0.148 0.000 0.958 186 R CA -0.833 55.317 56.100 0.083 0.000 0.861 186 R CB 1.244 31.586 30.300 0.071 0.000 1.171 186 R HN 0.351 nan 8.270 nan 0.000 0.445 187 I N 1.579 122.200 120.570 0.084 0.000 2.529 187 I HA 0.063 4.232 4.170 -0.000 0.000 0.284 187 I C 0.764 176.898 176.117 0.028 0.000 1.082 187 I CA 0.606 61.918 61.300 0.020 0.000 1.406 187 I CB 0.807 38.683 38.000 -0.206 0.000 1.405 187 I HN 0.443 nan 8.210 nan 0.000 0.548 188 S N 6.066 121.791 115.700 0.042 0.000 2.730 188 S HA 0.736 5.205 4.470 -0.000 0.000 0.284 188 S C -0.174 174.403 174.600 -0.039 0.000 1.153 188 S CA -0.547 57.663 58.200 0.015 0.000 0.995 188 S CB 1.251 64.458 63.200 0.012 0.000 1.058 188 S HN 0.395 nan 8.310 nan 0.000 0.552 189 I N 1.748 122.290 120.570 -0.047 0.000 2.603 189 I HA 0.192 4.362 4.170 -0.000 0.000 0.276 189 I C -1.240 174.832 176.117 -0.075 0.000 1.133 189 I CA -0.206 61.046 61.300 -0.081 0.000 1.070 189 I CB 0.995 38.945 38.000 -0.084 0.000 1.215 189 I HN 0.396 nan 8.210 nan 0.000 0.487 190 I N 5.968 126.482 120.570 -0.093 0.000 2.389 190 I HA 0.222 4.392 4.170 -0.000 0.000 0.295 190 I C 0.210 176.284 176.117 -0.072 0.000 1.117 190 I CA 0.246 61.501 61.300 -0.076 0.000 1.317 190 I CB 0.354 38.300 38.000 -0.090 0.000 1.431 190 I HN 0.476 nan 8.210 nan 0.000 0.521 191 I N 7.866 128.420 120.570 -0.027 0.000 2.336 191 I HA 0.302 4.472 4.170 -0.000 0.000 0.292 191 I C -0.180 175.977 176.117 0.068 0.000 0.991 191 I CA -0.231 61.085 61.300 0.027 0.000 1.227 191 I CB 0.605 38.642 38.000 0.063 0.000 1.366 191 I HN 0.523 nan 8.210 nan 0.000 0.466 192 N N 4.087 122.834 118.700 0.078 0.000 2.380 192 N HA 0.412 5.152 4.740 -0.000 0.000 0.290 192 N C -1.328 174.111 175.510 -0.119 0.000 1.236 192 N CA -0.692 52.366 53.050 0.014 0.000 0.780 192 N CB 2.122 40.601 38.487 -0.014 0.000 1.438 192 N HN 0.386 nan 8.380 nan 0.000 0.491 193 S N 0.033 115.579 115.700 -0.257 0.000 2.525 193 S HA 0.652 5.122 4.470 -0.000 0.000 0.278 193 S C 0.332 174.783 174.600 -0.248 0.000 1.234 193 S CA -0.584 57.281 58.200 -0.559 0.000 1.058 193 S CB 0.857 63.840 63.200 -0.361 0.000 0.983 193 S HN 0.688 nan 8.310 nan 0.000 0.495 194 S N 1.287 116.879 115.700 -0.180 0.000 2.843 194 S HA 0.876 5.346 4.470 -0.000 0.000 0.301 194 S C -0.687 173.970 174.600 0.095 0.000 1.206 194 S CA -0.805 57.411 58.200 0.026 0.000 0.875 194 S CB 0.712 64.010 63.200 0.164 0.000 1.248 194 S HN 0.917 nan 8.310 nan 0.000 0.555 195 A N 0.804 123.654 122.820 0.050 0.000 2.256 195 A HA 0.885 5.205 4.320 -0.000 0.000 0.318 195 A C -2.865 174.548 177.584 -0.286 0.000 1.103 195 A CA -2.146 49.882 52.037 -0.015 0.000 0.860 195 A CB -0.725 18.248 19.000 -0.044 0.000 1.182 195 A HN 0.606 nan 8.150 nan 0.000 0.501 196 P HA 0.098 nan 4.420 nan 0.000 0.266 196 P C -2.398 174.297 177.300 -1.008 0.000 1.186 196 P CA -0.371 62.184 63.100 -0.909 0.000 0.767 196 P CB -0.213 31.289 31.700 -0.330 0.000 0.820 197 P HA 0.043 nan 4.420 nan 0.000 0.245 197 P C -1.278 175.759 177.300 -0.440 0.000 1.670 197 P CA 0.961 63.319 63.100 -1.236 0.000 1.146 197 P CB -0.807 30.162 31.700 -1.220 0.000 1.954 198 H N -1.546 117.257 119.070 -0.445 0.000 6.228 198 H HA -0.032 4.524 4.556 -0.000 0.000 0.874 198 H C 0.093 175.309 175.328 -0.187 0.000 1.950 198 H CA 0.037 55.949 56.048 -0.227 0.000 1.399 198 H CB -1.521 28.141 29.762 -0.166 0.000 4.592 198 H HN 0.199 nan 8.280 nan 0.000 0.690 199 T N 1.406 115.910 114.554 -0.084 0.000 2.544 199 T HA 0.423 4.773 4.350 -0.000 0.000 0.231 199 T C 1.958 176.618 174.700 -0.065 0.000 0.794 199 T CA -0.246 61.814 62.100 -0.067 0.000 1.261 199 T CB 1.000 69.826 68.868 -0.068 0.000 1.525 199 T HN 0.273 nan 8.240 nan 0.000 0.477 200 I N 0.885 121.427 120.570 -0.047 0.000 2.226 200 I HA -0.003 4.167 4.170 -0.000 0.000 0.245 200 I C 0.272 176.360 176.117 -0.049 0.000 1.100 200 I CA 0.766 62.042 61.300 -0.039 0.000 1.374 200 I CB -0.585 37.402 38.000 -0.022 0.000 1.057 200 I HN 0.398 nan 8.210 nan 0.000 0.413 201 L N 2.989 124.183 121.223 -0.049 0.000 4.091 201 L HA -0.284 4.056 4.340 -0.000 0.000 0.526 201 L C 1.010 177.852 176.870 -0.047 0.000 0.961 201 L CA 0.018 54.831 54.840 -0.046 0.000 0.778 201 L CB -1.209 40.814 42.059 -0.060 0.000 0.861 201 L HN 0.421 nan 8.230 nan 0.000 0.901 202 N N 1.658 120.339 118.700 -0.031 0.000 2.255 202 N HA -0.030 4.710 4.740 -0.000 0.000 0.192 202 N C 0.965 176.459 175.510 -0.025 0.000 1.049 202 N CA 0.077 53.110 53.050 -0.028 0.000 0.886 202 N CB 0.038 38.514 38.487 -0.019 0.000 1.064 202 N HN 0.560 nan 8.380 nan 0.000 0.457 203 E N 0.784 120.972 120.200 -0.020 0.000 3.874 203 E HA -0.206 4.143 4.350 -0.000 0.000 0.293 203 E C 0.178 176.766 176.600 -0.019 0.000 1.588 203 E CA 1.082 57.472 56.400 -0.018 0.000 2.405 203 E CB -0.322 29.369 29.700 -0.013 0.000 2.019 203 E HN 0.221 nan 8.360 nan 0.000 0.400 204 L N -1.196 120.016 121.223 -0.018 0.000 2.947 204 L HA 0.289 4.629 4.340 -0.000 0.000 0.272 204 L C -0.898 175.959 176.870 -0.021 0.000 1.071 204 L CA -0.953 53.875 54.840 -0.020 0.000 0.987 204 L CB 1.425 43.472 42.059 -0.020 0.000 1.577 204 L HN 0.188 nan 8.230 nan 0.000 0.373 205 K N 0.789 121.174 120.400 -0.024 0.000 2.156 205 K HA 0.395 4.715 4.320 -0.000 0.000 0.254 205 K C -2.104 174.481 176.600 -0.025 0.000 0.950 205 K CA -2.421 53.849 56.287 -0.028 0.000 0.849 205 K CB 1.091 33.572 32.500 -0.031 0.000 1.100 205 K HN 0.091 nan 8.250 nan 0.000 0.434 206 P HA -0.117 nan 4.420 nan 0.000 0.222 206 P C 0.490 177.780 177.300 -0.016 0.000 1.147 206 P CA 1.072 64.159 63.100 -0.023 0.000 0.790 206 P CB 0.467 32.150 31.700 -0.028 0.000 0.780 207 E N 0.223 120.414 120.200 -0.015 0.000 2.072 207 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 207 E C 1.940 178.534 176.600 -0.010 0.000 0.985 207 E CA 1.258 57.653 56.400 -0.009 0.000 0.801 207 E CB -0.938 28.756 29.700 -0.008 0.000 0.750 207 E HN 0.471 nan 8.360 nan 0.000 0.452 208 Q N 0.666 120.458 119.800 -0.014 0.000 2.167 208 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 208 Q C 2.410 178.401 176.000 -0.015 0.000 0.970 208 Q CA 1.161 56.956 55.803 -0.014 0.000 0.855 208 Q CB -0.155 28.573 28.738 -0.016 0.000 0.911 208 Q HN 0.094 nan 8.270 nan 0.000 0.438 209 V N 1.270 121.174 119.914 -0.017 0.000 2.282 209 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 209 V C 2.165 178.249 176.094 -0.017 0.000 1.057 209 V CA 2.167 64.456 62.300 -0.018 0.000 1.032 209 V CB -0.590 31.221 31.823 -0.019 0.000 0.645 209 V HN 0.361 nan 8.190 nan 0.000 0.447 210 E N -0.150 120.042 120.200 -0.013 0.000 2.268 210 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 210 E C 2.133 178.726 176.600 -0.010 0.000 0.995 210 E CA 1.183 57.577 56.400 -0.010 0.000 0.836 210 E CB -0.129 29.568 29.700 -0.005 0.000 0.763 210 E HN 0.702 nan 8.360 nan 0.000 0.491 211 Q N -0.387 119.407 119.800 -0.011 0.000 1.946 211 Q HA -0.101 4.239 4.340 -0.000 0.000 0.199 211 Q C 2.184 178.177 176.000 -0.012 0.000 0.979 211 Q CA 1.330 57.127 55.803 -0.010 0.000 0.834 211 Q CB -0.368 28.364 28.738 -0.011 0.000 0.899 211 Q HN 0.321 nan 8.270 nan 0.000 0.431 212 L N 1.575 122.789 121.223 -0.015 0.000 2.089 212 L HA -0.263 4.077 4.340 -0.000 0.000 0.213 212 L C 2.144 179.003 176.870 -0.019 0.000 1.079 212 L CA 1.942 56.772 54.840 -0.017 0.000 0.758 212 L CB -0.384 41.663 42.059 -0.020 0.000 0.891 212 L HN 0.095 nan 8.230 nan 0.000 0.433 213 K N -1.220 119.168 120.400 -0.020 0.000 2.001 213 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 213 K C 2.115 178.703 176.600 -0.020 0.000 1.048 213 K CA 1.651 57.922 56.287 -0.025 0.000 0.932 213 K CB -0.337 32.147 32.500 -0.026 0.000 0.715 213 K HN 0.302 nan 8.250 nan 0.000 0.437 214 L N 1.741 122.956 121.223 -0.013 0.000 2.046 214 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 214 L C 1.944 178.812 176.870 -0.003 0.000 1.077 214 L CA 1.489 56.325 54.840 -0.007 0.000 0.747 214 L CB -0.360 41.696 42.059 -0.005 0.000 0.896 214 L HN 0.262 nan 8.230 nan 0.000 0.432 215 I N -1.184 119.383 120.570 -0.005 0.000 2.163 215 I HA -0.401 3.769 4.170 -0.000 0.000 0.243 215 I C 2.480 178.600 176.117 0.004 0.000 1.085 215 I CA 1.889 63.188 61.300 -0.002 0.000 1.347 215 I CB -0.257 37.739 38.000 -0.006 0.000 1.044 215 I HN 0.323 nan 8.210 nan 0.000 0.408 216 M N 0.302 119.901 119.600 -0.000 0.000 2.080 216 M HA -0.211 4.269 4.480 -0.000 0.000 0.260 216 M C 2.608 178.929 176.300 0.035 0.000 1.068 216 M CA 2.257 57.563 55.300 0.009 0.000 1.109 216 M CB -0.686 31.905 32.600 -0.015 0.000 1.342 216 M HN 0.369 nan 8.290 nan 0.000 0.405 217 S N 0.680 116.390 115.700 0.017 0.000 2.380 217 S HA -0.264 4.206 4.470 -0.000 0.000 0.229 217 S C 1.878 176.526 174.600 0.080 0.000 1.043 217 S CA 1.904 60.127 58.200 0.039 0.000 1.038 217 S CB -0.677 62.531 63.200 0.013 0.000 0.872 217 S HN 0.519 nan 8.310 nan 0.000 0.456 218 K N 1.002 121.431 120.400 0.048 0.000 2.296 218 K HA 0.097 4.417 4.320 -0.000 0.000 0.200 218 K C 2.004 178.628 176.600 0.042 0.000 1.048 218 K CA 0.354 56.665 56.287 0.039 0.000 0.966 218 K CB -0.020 32.490 32.500 0.018 0.000 0.754 218 K HN 0.309 nan 8.250 nan 0.000 0.466 219 R N -0.347 120.184 120.500 0.053 0.000 2.334 219 R HA 0.027 4.367 4.340 -0.000 0.000 0.220 219 R C 0.186 176.538 176.300 0.087 0.000 0.917 219 R CA -0.131 55.995 56.100 0.043 0.000 1.073 219 R CB 0.187 30.502 30.300 0.024 0.000 1.056 219 R HN 0.152 nan 8.270 nan 0.000 0.506 220 Y N 0.311 120.595 120.300 -0.026 0.000 2.771 220 Y HA 0.328 4.877 4.550 -0.000 0.000 0.359 220 Y C -0.909 174.977 175.900 -0.023 0.000 1.247 220 Y CA -1.006 57.079 58.100 -0.025 0.000 1.324 220 Y CB 1.134 39.582 38.460 -0.021 0.000 1.539 220 Y HN -0.025 nan 8.280 nan 0.000 0.698 221 D N -1.176 118.459 120.400 -1.274 0.000 2.383 221 D HA 0.182 4.822 4.640 -0.000 0.000 0.186 221 D C -1.164 174.500 176.300 -1.060 0.000 1.030 221 D CA 0.157 53.663 54.000 -0.823 0.000 0.880 221 D CB -0.179 40.367 40.800 -0.425 0.000 3.531 221 D HN 0.874 nan 8.370 nan 0.000 0.473 222 G N 1.495 110.047 108.800 -0.414 0.000 4.198 222 G HA2 0.459 4.419 3.960 -0.000 0.000 0.282 222 G HA3 0.459 4.419 3.960 -0.000 0.000 0.282 222 G C 0.501 175.344 174.900 -0.095 0.000 1.262 222 G CA 0.269 45.281 45.100 -0.146 0.000 1.473 222 G HN 0.667 nan 8.290 nan 0.000 0.624 223 S N -1.399 114.216 115.700 -0.142 0.000 2.483 223 S HA 0.107 4.577 4.470 -0.000 0.000 0.280 223 S C 0.868 175.415 174.600 -0.088 0.000 1.059 223 S CA -0.237 57.912 58.200 -0.084 0.000 1.359 223 S CB 0.304 63.461 63.200 -0.073 0.000 1.171 223 S HN 0.184 nan 8.310 nan 0.000 0.625 224 Q N 0.630 120.346 119.800 -0.140 0.000 2.064 224 Q HA 0.316 4.656 4.340 -0.000 0.000 0.213 224 Q C -0.721 175.195 176.000 -0.140 0.000 0.779 224 Q CA 0.081 55.814 55.803 -0.116 0.000 1.032 224 Q CB 0.720 29.389 28.738 -0.114 0.000 1.203 224 Q HN 0.427 nan 8.270 nan 0.000 0.457 225 Q N 0.029 119.716 119.800 -0.188 0.000 2.395 225 Q HA -0.205 4.135 4.340 -0.000 0.000 0.326 225 Q C -0.044 175.879 176.000 -0.128 0.000 1.302 225 Q CA 0.936 56.666 55.803 -0.123 0.000 0.949 225 Q CB -2.082 26.680 28.738 0.040 0.000 1.204 225 Q HN 0.465 nan 8.270 nan 0.000 0.444 226 A N 0.040 122.664 122.820 -0.327 0.000 2.409 226 A HA 0.477 4.797 4.320 -0.000 0.000 0.246 226 A C 0.388 177.981 177.584 0.014 0.000 1.099 226 A CA 0.316 52.249 52.037 -0.173 0.000 0.789 226 A CB 0.575 19.446 19.000 -0.215 0.000 1.053 226 A HN 0.542 nan 8.150 nan 0.000 0.503 227 L N 1.211 122.448 121.223 0.023 0.000 2.342 227 L HA 0.145 4.485 4.340 -0.000 0.000 0.272 227 L C -0.905 175.965 176.870 0.000 0.000 1.398 227 L CA -0.208 54.676 54.840 0.074 0.000 0.651 227 L CB 0.095 42.208 42.059 0.090 0.000 0.902 227 L HN 0.938 nan 8.230 nan 0.000 0.525 228 D N 1.689 122.076 120.400 -0.022 0.000 2.359 228 D HA 0.262 4.902 4.640 -0.000 0.000 0.250 228 D C 0.394 176.672 176.300 -0.036 0.000 1.264 228 D CA 0.203 54.172 54.000 -0.052 0.000 0.911 228 D CB 0.503 41.265 40.800 -0.064 0.000 1.056 228 D HN 0.399 nan 8.370 nan 0.000 0.499 229 L N 4.887 126.084 121.223 -0.042 0.000 3.047 229 L HA 0.218 4.558 4.340 -0.000 0.000 0.242 229 L C 1.665 178.508 176.870 -0.044 0.000 1.315 229 L CA -0.652 54.168 54.840 -0.034 0.000 1.042 229 L CB 0.287 42.329 42.059 -0.028 0.000 1.420 229 L HN 0.247 nan 8.230 nan 0.000 0.517 230 K N 1.617 121.987 120.400 -0.051 0.000 2.020 230 K HA -0.077 4.243 4.320 -0.000 0.000 0.212 230 K C 1.097 177.674 176.600 -0.039 0.000 1.050 230 K CA 1.190 57.445 56.287 -0.054 0.000 0.929 230 K CB -0.000 32.466 32.500 -0.056 0.000 0.714 230 K HN 0.499 nan 8.250 nan 0.000 0.443 231 G N 0.682 109.464 108.800 -0.031 0.000 3.191 231 G HA2 0.330 4.290 3.960 -0.000 0.000 0.309 231 G HA3 0.330 4.290 3.960 -0.000 0.000 0.309 231 G C 0.164 175.052 174.900 -0.020 0.000 1.596 231 G CA -0.491 44.595 45.100 -0.023 0.000 0.955 231 G HN -0.091 nan 8.290 nan 0.000 0.508 232 L N 0.743 121.954 121.223 -0.021 0.000 2.551 232 L HA 0.163 4.503 4.340 -0.000 0.000 0.228 232 L C 2.474 179.335 176.870 -0.016 0.000 1.153 232 L CA 0.718 55.547 54.840 -0.018 0.000 0.851 232 L CB -0.610 41.436 42.059 -0.021 0.000 0.959 232 L HN 0.457 nan 8.230 nan 0.000 0.451 233 R N 0.501 120.992 120.500 -0.014 0.000 2.156 233 R HA 0.065 4.405 4.340 -0.000 0.000 0.207 233 R C 0.647 176.942 176.300 -0.010 0.000 1.040 233 R CA 0.570 56.664 56.100 -0.011 0.000 1.013 233 R CB 0.287 30.583 30.300 -0.008 0.000 0.931 233 R HN 0.320 nan 8.270 nan 0.000 0.465 234 S N 0.226 115.919 115.700 -0.011 0.000 2.532 234 S HA 0.485 4.955 4.470 -0.000 0.000 0.256 234 S C -1.325 173.267 174.600 -0.012 0.000 1.298 234 S CA -0.893 57.300 58.200 -0.010 0.000 1.166 234 S CB 1.138 64.332 63.200 -0.010 0.000 1.022 234 S HN 0.156 nan 8.310 nan 0.000 0.480 235 D N 2.054 122.448 120.400 -0.011 0.000 2.871 235 D HA 0.468 5.108 4.640 -0.000 0.000 0.209 235 D C -2.900 173.394 176.300 -0.009 0.000 1.292 235 D CA -1.017 52.976 54.000 -0.011 0.000 0.869 235 D CB 1.909 42.702 40.800 -0.012 0.000 1.663 235 D HN 0.206 nan 8.370 nan 0.000 0.557 236 P HA 0.151 nan 4.420 nan 0.000 0.287 236 P C -0.070 177.225 177.300 -0.007 0.000 1.282 236 P CA 0.349 63.445 63.100 -0.007 0.000 0.804 236 P CB 0.345 32.041 31.700 -0.007 0.000 1.323 237 D N -3.663 116.733 120.400 -0.006 0.000 2.719 237 D HA -0.209 4.431 4.640 -0.000 0.000 0.170 237 D C 0.682 176.978 176.300 -0.006 0.000 1.631 237 D CA 1.899 55.895 54.000 -0.006 0.000 1.883 237 D CB -1.431 39.365 40.800 -0.006 0.000 1.378 237 D HN 0.250 nan 8.370 nan 0.000 0.448 238 L N -0.511 120.708 121.223 -0.007 0.000 2.902 238 L HA 0.390 4.730 4.340 -0.000 0.000 0.254 238 L C -0.221 176.645 176.870 -0.007 0.000 1.115 238 L CA 0.301 55.136 54.840 -0.007 0.000 0.947 238 L CB 0.982 43.036 42.059 -0.008 0.000 1.369 238 L HN -0.020 nan 8.230 nan 0.000 0.538 239 V N 2.962 122.872 119.914 -0.007 0.000 2.425 239 V HA 0.411 4.531 4.120 -0.000 0.000 0.276 239 V C 1.084 177.175 176.094 -0.005 0.000 1.017 239 V CA 0.629 62.926 62.300 -0.006 0.000 1.062 239 V CB -0.253 31.566 31.823 -0.007 0.000 0.997 239 V HN 0.583 nan 8.190 nan 0.000 0.476 240 A N 5.042 127.860 122.820 -0.005 0.000 3.624 240 A HA -0.133 4.187 4.320 -0.000 0.000 0.211 240 A C 0.594 178.175 177.584 -0.004 0.000 1.309 240 A CA 0.535 52.570 52.037 -0.004 0.000 1.038 240 A CB -1.787 17.210 19.000 -0.004 0.000 1.079 240 A HN 0.754 nan 8.150 nan 0.000 0.731 241 Q N -0.638 119.159 119.800 -0.005 0.000 2.155 241 Q HA 0.372 4.712 4.340 -0.000 0.000 0.273 241 Q C 0.791 176.788 176.000 -0.005 0.000 0.857 241 Q CA 0.714 56.514 55.803 -0.005 0.000 1.116 241 Q CB 0.355 29.090 28.738 -0.006 0.000 1.209 241 Q HN 0.999 nan 8.270 nan 0.000 0.460 242 N N -1.118 117.580 118.700 -0.004 0.000 2.806 242 N HA -0.262 4.478 4.740 -0.000 0.000 0.224 242 N C -0.498 175.009 175.510 -0.005 0.000 0.837 242 N CA 1.497 54.545 53.050 -0.004 0.000 1.394 242 N CB -0.819 37.667 38.487 -0.003 0.000 0.940 242 N HN 0.302 nan 8.380 nan 0.000 0.601 243 I N 1.501 122.068 120.570 -0.007 0.000 2.499 243 I HA 0.291 4.461 4.170 -0.000 0.000 0.296 243 I C -0.724 175.388 176.117 -0.009 0.000 0.992 243 I CA -0.431 60.864 61.300 -0.008 0.000 1.297 243 I CB 1.404 39.398 38.000 -0.010 0.000 1.410 243 I HN 0.279 nan 8.210 nan 0.000 0.507 244 D N 4.550 124.944 120.400 -0.010 0.000 2.478 244 D HA 0.198 4.838 4.640 -0.000 0.000 0.240 244 D C -0.875 175.417 176.300 -0.013 0.000 1.364 244 D CA -0.478 53.516 54.000 -0.010 0.000 0.987 244 D CB 0.775 41.570 40.800 -0.007 0.000 1.328 244 D HN 0.055 nan 8.370 nan 0.000 0.584 245 V N 1.999 121.904 119.914 -0.015 0.000 2.400 245 V HA 0.050 4.170 4.120 -0.000 0.000 0.263 245 V C 0.489 176.571 176.094 -0.021 0.000 1.026 245 V CA -0.363 61.926 62.300 -0.019 0.000 1.077 245 V CB 0.580 32.391 31.823 -0.020 0.000 1.054 245 V HN 0.489 nan 8.190 nan 0.000 0.477 246 V N 7.494 127.395 119.914 -0.021 0.000 2.222 246 V HA 0.123 4.243 4.120 -0.000 0.000 0.253 246 V C 1.515 177.586 176.094 -0.039 0.000 1.210 246 V CA -0.065 62.221 62.300 -0.024 0.000 1.079 246 V CB 0.272 32.085 31.823 -0.017 0.000 1.265 246 V HN 0.774 nan 8.190 nan 0.000 0.494 247 L N 3.121 124.318 121.223 -0.045 0.000 2.089 247 L HA -0.264 4.076 4.340 -0.000 0.000 0.213 247 L C 2.381 179.195 176.870 -0.093 0.000 1.079 247 L CA 2.329 57.133 54.840 -0.060 0.000 0.758 247 L CB -0.561 41.465 42.059 -0.056 0.000 0.891 247 L HN 0.832 nan 8.230 nan 0.000 0.433 248 N N 0.095 118.724 118.700 -0.119 0.000 2.453 248 N HA -0.203 4.537 4.740 -0.000 0.000 0.183 248 N C 1.497 176.903 175.510 -0.174 0.000 1.041 248 N CA 0.563 53.480 53.050 -0.222 0.000 0.900 248 N CB -0.337 38.005 38.487 -0.243 0.000 0.961 248 N HN 0.042 nan 8.380 nan 0.000 0.443 249 R N 1.188 121.636 120.500 -0.087 0.000 4.624 249 R HA 0.199 4.539 4.340 -0.000 0.000 0.214 249 R C 0.655 176.927 176.300 -0.047 0.000 2.026 249 R CA -0.097 55.975 56.100 -0.047 0.000 1.676 249 R CB -1.022 29.263 30.300 -0.026 0.000 1.291 249 R HN 0.321 nan 8.270 nan 0.000 0.739 250 R N -0.987 119.472 120.500 -0.068 0.000 3.736 250 R HA -0.426 3.914 4.340 -0.000 0.000 0.347 250 R C 1.496 177.772 176.300 -0.041 0.000 0.518 250 R CA 3.053 59.122 56.100 -0.052 0.000 1.088 250 R CB -1.806 28.477 30.300 -0.029 0.000 0.808 250 R HN 0.552 nan 8.270 nan 0.000 0.532 251 S N -0.088 115.595 115.700 -0.029 0.000 2.389 251 S HA -0.227 4.243 4.470 -0.000 0.000 0.231 251 S C 1.883 176.466 174.600 -0.028 0.000 1.052 251 S CA 2.423 60.608 58.200 -0.025 0.000 1.053 251 S CB -0.580 62.608 63.200 -0.021 0.000 0.886 251 S HN 0.586 nan 8.310 nan 0.000 0.456 252 S N 1.912 117.593 115.700 -0.030 0.000 2.359 252 S HA -0.139 4.331 4.470 -0.000 0.000 0.223 252 S C 1.868 176.448 174.600 -0.033 0.000 1.039 252 S CA 1.815 59.997 58.200 -0.030 0.000 1.042 252 S CB -0.610 62.570 63.200 -0.032 0.000 0.915 252 S HN 0.607 nan 8.310 nan 0.000 0.439 253 M N 2.304 121.880 119.600 -0.040 0.000 2.159 253 M HA 0.017 4.497 4.480 -0.000 0.000 0.263 253 M C 1.896 178.177 176.300 -0.033 0.000 1.063 253 M CA 1.379 56.654 55.300 -0.041 0.000 1.110 253 M CB -1.083 31.485 32.600 -0.053 0.000 1.374 253 M HN 0.227 nan 8.290 nan 0.000 0.411 254 A N 0.114 122.916 122.820 -0.030 0.000 1.834 254 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 254 A C 2.381 179.951 177.584 -0.024 0.000 1.203 254 A CA 2.485 54.507 52.037 -0.024 0.000 0.621 254 A CB -1.726 17.261 19.000 -0.022 0.000 0.841 254 A HN 0.690 nan 8.150 nan 0.000 0.446 255 A N -1.561 121.244 122.820 -0.024 0.000 2.186 255 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 255 A C 2.110 179.678 177.584 -0.027 0.000 1.159 255 A CA 2.216 54.238 52.037 -0.024 0.000 0.680 255 A CB -0.968 18.017 19.000 -0.024 0.000 0.787 255 A HN 0.495 nan 8.150 nan 0.000 0.467 256 T N -0.210 114.328 114.554 -0.028 0.000 2.939 256 T HA 0.088 4.438 4.350 -0.000 0.000 0.254 256 T C 1.549 176.231 174.700 -0.029 0.000 1.041 256 T CA 0.991 63.074 62.100 -0.029 0.000 1.142 256 T CB -0.219 68.631 68.868 -0.029 0.000 0.874 256 T HN 0.402 nan 8.240 nan 0.000 0.452 257 L N 0.982 122.189 121.223 -0.026 0.000 2.552 257 L HA 0.173 4.513 4.340 -0.000 0.000 0.227 257 L C 2.549 179.405 176.870 -0.025 0.000 1.146 257 L CA 0.497 55.323 54.840 -0.023 0.000 0.858 257 L CB -0.388 41.660 42.059 -0.018 0.000 0.969 257 L HN 0.136 nan 8.230 nan 0.000 0.451 258 R N 1.481 121.965 120.500 -0.027 0.000 2.055 258 R HA -0.085 4.255 4.340 -0.000 0.000 0.228 258 R C 2.276 178.556 176.300 -0.033 0.000 1.143 258 R CA 1.326 57.410 56.100 -0.027 0.000 0.945 258 R CB -0.185 30.100 30.300 -0.025 0.000 0.841 258 R HN 0.255 nan 8.270 nan 0.000 0.429 259 I N 0.945 121.491 120.570 -0.039 0.000 2.399 259 I HA -0.280 3.890 4.170 -0.000 0.000 0.254 259 I C 2.078 178.156 176.117 -0.066 0.000 1.146 259 I CA 1.184 62.454 61.300 -0.051 0.000 1.412 259 I CB -0.347 37.621 38.000 -0.053 0.000 1.076 259 I HN 0.265 nan 8.210 nan 0.000 0.432 260 I N 0.677 121.211 120.570 -0.060 0.000 2.193 260 I HA -0.217 3.953 4.170 -0.000 0.000 0.240 260 I C 2.622 178.706 176.117 -0.054 0.000 1.084 260 I CA 1.175 62.435 61.300 -0.067 0.000 1.365 260 I CB -0.274 37.697 38.000 -0.048 0.000 1.064 260 I HN 0.104 nan 8.210 nan 0.000 0.410 261 E N 1.169 121.347 120.200 -0.037 0.000 2.268 261 E HA -0.190 4.159 4.350 -0.000 0.000 0.195 261 E C 1.833 178.413 176.600 -0.034 0.000 0.995 261 E CA 1.259 57.642 56.400 -0.029 0.000 0.836 261 E CB 0.030 29.718 29.700 -0.020 0.000 0.763 261 E HN 0.461 nan 8.360 nan 0.000 0.491 262 E N -0.567 119.608 120.200 -0.041 0.000 2.030 262 E HA -0.034 4.316 4.350 -0.000 0.000 0.189 262 E C 1.694 178.262 176.600 -0.053 0.000 0.974 262 E CA 0.750 57.126 56.400 -0.041 0.000 0.807 262 E CB -0.026 29.651 29.700 -0.038 0.000 0.771 262 E HN 0.242 nan 8.360 nan 0.000 0.451 263 N N 0.419 119.074 118.700 -0.076 0.000 2.319 263 N HA 0.033 4.773 4.740 -0.000 0.000 0.189 263 N C 0.391 175.821 175.510 -0.133 0.000 1.042 263 N CA 0.590 53.578 53.050 -0.102 0.000 0.879 263 N CB 0.376 38.788 38.487 -0.125 0.000 1.052 263 N HN -0.010 nan 8.380 nan 0.000 0.446 264 I N 2.352 122.815 120.570 -0.179 0.000 2.395 264 I HA 0.238 4.408 4.170 -0.000 0.000 0.282 264 I C -1.876 174.184 176.117 -0.094 0.000 1.107 264 I CA -1.718 59.461 61.300 -0.202 0.000 1.210 264 I CB 1.553 39.305 38.000 -0.413 0.000 1.456 264 I HN -0.025 nan 8.210 nan 0.000 0.504 265 P HA -0.043 nan 4.420 nan 0.000 0.221 265 P C 1.238 178.537 177.300 -0.001 0.000 1.155 265 P CA 0.889 63.975 63.100 -0.023 0.000 0.812 265 P CB 0.379 32.068 31.700 -0.017 0.000 0.801 266 E N -0.409 119.799 120.200 0.013 0.000 2.427 266 E HA -0.029 4.321 4.350 -0.000 0.000 0.196 266 E C 0.780 177.414 176.600 0.058 0.000 1.028 266 E CA -0.062 56.359 56.400 0.035 0.000 0.864 266 E CB -0.588 29.138 29.700 0.043 0.000 0.813 266 E HN 0.121 nan 8.360 nan 0.000 0.514 267 L N 1.035 122.304 121.223 0.077 0.000 2.903 267 L HA -0.223 4.117 4.340 -0.000 0.000 0.325 267 L C 0.641 177.554 176.870 0.072 0.000 1.225 267 L CA 0.875 55.785 54.840 0.115 0.000 0.851 267 L CB 0.353 42.470 42.059 0.096 0.000 1.136 267 L HN 0.036 nan 8.230 nan 0.000 0.534 268 L N 2.537 123.801 121.223 0.068 0.000 2.717 268 L HA 0.260 4.600 4.340 -0.000 0.000 0.239 268 L C 0.472 177.355 176.870 0.022 0.000 1.086 268 L CA 0.180 55.042 54.840 0.037 0.000 0.897 268 L CB 0.352 42.427 42.059 0.027 0.000 1.214 268 L HN 0.734 nan 8.230 nan 0.000 0.508 269 S N 1.253 116.964 115.700 0.019 0.000 2.216 269 S HA 0.307 4.777 4.470 -0.000 0.000 0.156 269 S C -0.494 174.101 174.600 -0.008 0.000 1.665 269 S CA -0.412 57.785 58.200 -0.004 0.000 1.262 269 S CB 0.891 64.076 63.200 -0.025 0.000 1.207 269 S HN 0.039 nan 8.310 nan 0.000 0.427 270 L N 2.761 123.982 121.223 -0.003 0.000 2.464 270 L HA 0.481 4.821 4.340 -0.000 0.000 0.264 270 L C -0.043 176.802 176.870 -0.042 0.000 1.199 270 L CA 0.393 55.229 54.840 -0.007 0.000 0.818 270 L CB 0.955 43.012 42.059 -0.003 0.000 1.102 270 L HN 0.679 nan 8.230 nan 0.000 0.473 271 N N 3.398 122.067 118.700 -0.051 0.000 2.629 271 N HA 0.237 4.977 4.740 -0.000 0.000 0.277 271 N C 0.025 175.493 175.510 -0.071 0.000 1.188 271 N CA -0.505 52.493 53.050 -0.088 0.000 0.835 271 N CB 0.858 39.268 38.487 -0.128 0.000 1.420 271 N HN 0.674 nan 8.380 nan 0.000 0.542 272 L N 1.281 122.468 121.223 -0.061 0.000 2.567 272 L HA 0.217 4.557 4.340 -0.000 0.000 0.225 272 L C 1.183 178.023 176.870 -0.050 0.000 1.119 272 L CA -0.027 54.785 54.840 -0.047 0.000 0.871 272 L CB -0.074 41.964 42.059 -0.034 0.000 1.036 272 L HN 0.490 nan 8.230 nan 0.000 0.459 273 S N 1.742 117.400 115.700 -0.071 0.000 3.129 273 S HA -0.212 4.258 4.470 -0.000 0.000 0.371 273 S C 1.178 175.750 174.600 -0.047 0.000 1.196 273 S CA 0.604 58.763 58.200 -0.068 0.000 0.989 273 S CB -0.116 63.007 63.200 -0.127 0.000 0.695 273 S HN 0.660 nan 8.310 nan 0.000 0.499 274 N N 2.109 120.795 118.700 -0.024 0.000 2.972 274 N HA -0.165 4.575 4.740 -0.000 0.000 0.225 274 N C -0.575 174.929 175.510 -0.009 0.000 0.883 274 N CA 1.181 54.224 53.050 -0.013 0.000 1.010 274 N CB -1.450 37.024 38.487 -0.022 0.000 1.052 274 N HN 0.720 nan 8.380 nan 0.000 0.598 275 N N 1.882 120.573 118.700 -0.016 0.000 2.542 275 N HA 0.050 4.790 4.740 -0.000 0.000 0.234 275 N C -0.025 175.480 175.510 -0.009 0.000 1.257 275 N CA 0.080 53.121 53.050 -0.016 0.000 0.883 275 N CB -0.241 38.229 38.487 -0.028 0.000 1.197 275 N HN 0.324 nan 8.380 nan 0.000 0.488 276 R N 0.086 120.593 120.500 0.012 0.000 2.841 276 R HA -0.192 4.148 4.340 -0.000 0.000 0.224 276 R C -0.182 176.139 176.300 0.034 0.000 0.809 276 R CA 0.372 56.496 56.100 0.039 0.000 0.547 276 R CB -1.873 28.457 30.300 0.051 0.000 1.099 276 R HN 0.413 nan 8.270 nan 0.000 0.503 277 L N -2.344 118.876 121.223 -0.006 0.000 2.379 277 L HA 0.489 4.829 4.340 -0.000 0.000 0.269 277 L C 1.003 177.870 176.870 -0.005 0.000 1.084 277 L CA -0.865 53.915 54.840 -0.101 0.000 0.802 277 L CB 0.465 42.459 42.059 -0.107 0.000 1.175 277 L HN 0.079 nan 8.230 nan 0.000 0.448 278 Y N 0.468 120.780 120.300 0.020 0.000 2.972 278 Y HA 0.384 4.934 4.550 -0.000 0.000 0.229 278 Y C 0.665 176.583 175.900 0.030 0.000 0.980 278 Y CA -0.869 57.247 58.100 0.026 0.000 1.475 278 Y CB -0.334 38.140 38.460 0.023 0.000 1.459 278 Y HN 0.526 nan 8.280 nan 0.000 0.460 279 R N 2.293 123.007 120.500 0.357 0.000 2.308 279 R HA 0.404 4.744 4.340 -0.000 0.000 0.305 279 R C -0.289 176.030 176.300 0.031 0.000 1.053 279 R CA -0.226 56.016 56.100 0.236 0.000 0.957 279 R CB 0.926 31.422 30.300 0.327 0.000 1.022 279 R HN 0.521 nan 8.270 nan 0.000 0.461 280 L N 1.757 123.012 121.223 0.052 0.000 2.591 280 L HA 0.011 4.351 4.340 -0.000 0.000 0.228 280 L C 1.125 178.005 176.870 0.017 0.000 1.133 280 L CA 0.300 55.154 54.840 0.023 0.000 0.880 280 L CB -0.261 41.827 42.059 0.049 0.000 1.033 280 L HN 0.793 nan 8.230 nan 0.000 0.450 281 D N 0.505 120.920 120.400 0.024 0.000 2.351 281 D HA -0.189 4.451 4.640 -0.000 0.000 0.216 281 D C 1.552 177.854 176.300 0.002 0.000 0.968 281 D CA 0.874 54.886 54.000 0.019 0.000 0.899 281 D CB 0.220 41.036 40.800 0.027 0.000 0.907 281 D HN 0.247 nan 8.370 nan 0.000 0.514 282 D N 0.130 120.519 120.400 -0.018 0.000 2.081 282 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 282 D C 2.070 178.359 176.300 -0.019 0.000 0.986 282 D CA 1.270 55.252 54.000 -0.030 0.000 0.837 282 D CB -0.525 40.238 40.800 -0.063 0.000 0.985 282 D HN 0.462 nan 8.370 nan 0.000 0.448 283 M N 0.803 120.391 119.600 -0.020 0.000 2.686 283 M HA 0.058 4.538 4.480 -0.000 0.000 0.246 283 M C 1.029 177.333 176.300 0.006 0.000 1.096 283 M CA 0.469 55.763 55.300 -0.009 0.000 1.076 283 M CB -0.316 32.277 32.600 -0.012 0.000 1.504 283 M HN -0.208 nan 8.290 nan 0.000 0.524 284 S N 0.262 115.968 115.700 0.011 0.000 3.170 284 S HA 0.002 4.472 4.470 -0.000 0.000 0.251 284 S C 0.842 175.454 174.600 0.020 0.000 1.036 284 S CA 0.477 58.690 58.200 0.022 0.000 1.181 284 S CB -1.114 62.099 63.200 0.021 0.000 0.922 284 S HN 0.732 nan 8.310 nan 0.000 0.514 285 S N -0.141 115.569 115.700 0.017 0.000 2.699 285 S HA 0.159 4.629 4.470 -0.000 0.000 0.277 285 S C 1.152 175.762 174.600 0.016 0.000 1.062 285 S CA 0.154 58.363 58.200 0.015 0.000 1.116 285 S CB -1.062 62.142 63.200 0.007 0.000 0.977 285 S HN 0.448 nan 8.310 nan 0.000 0.498 286 I N 2.464 123.042 120.570 0.014 0.000 2.442 286 I HA -0.229 3.941 4.170 -0.000 0.000 0.261 286 I C 2.034 178.164 176.117 0.021 0.000 1.132 286 I CA 1.390 62.697 61.300 0.013 0.000 1.412 286 I CB -0.124 37.884 38.000 0.012 0.000 1.091 286 I HN 0.326 nan 8.210 nan 0.000 0.448 287 V N 0.886 120.818 119.914 0.030 0.000 2.392 287 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 287 V C 2.322 178.431 176.094 0.026 0.000 1.059 287 V CA 2.248 64.570 62.300 0.037 0.000 1.051 287 V CB -0.323 31.527 31.823 0.045 0.000 0.658 287 V HN 0.580 nan 8.190 nan 0.000 0.455 288 Q N -0.490 119.321 119.800 0.019 0.000 2.084 288 Q HA -0.033 4.307 4.340 -0.000 0.000 0.194 288 Q C 2.316 178.321 176.000 0.008 0.000 0.969 288 Q CA 1.025 56.835 55.803 0.013 0.000 0.829 288 Q CB -0.561 28.183 28.738 0.009 0.000 0.904 288 Q HN 0.512 nan 8.270 nan 0.000 0.464 289 K N 1.229 121.632 120.400 0.005 0.000 2.032 289 K HA -0.044 4.276 4.320 -0.000 0.000 0.209 289 K C 0.930 177.530 176.600 -0.000 0.000 1.048 289 K CA 1.285 57.571 56.287 -0.001 0.000 0.927 289 K CB -0.084 32.413 32.500 -0.005 0.000 0.712 289 K HN 0.110 nan 8.250 nan 0.000 0.441 290 A N 1.651 124.475 122.820 0.006 0.000 3.150 290 A HA 0.339 4.659 4.320 -0.000 0.000 0.328 290 A C -2.050 175.544 177.584 0.018 0.000 1.104 290 A CA -1.387 50.656 52.037 0.010 0.000 0.937 290 A CB 0.544 19.550 19.000 0.010 0.000 1.073 290 A HN -0.073 nan 8.150 nan 0.000 0.497 291 P HA -0.294 nan 4.420 nan 0.000 0.218 291 P C 1.117 178.433 177.300 0.027 0.000 1.132 291 P CA 2.145 65.258 63.100 0.022 0.000 0.968 291 P CB 0.205 31.916 31.700 0.018 0.000 0.783 292 N N -1.534 117.183 118.700 0.027 0.000 2.047 292 N HA -0.066 4.674 4.740 -0.000 0.000 0.193 292 N C 0.322 175.850 175.510 0.030 0.000 1.055 292 N CA 0.339 53.407 53.050 0.029 0.000 0.847 292 N CB -1.205 37.299 38.487 0.029 0.000 1.038 292 N HN -0.059 nan 8.380 nan 0.000 0.427 293 L N 1.045 122.285 121.223 0.029 0.000 3.963 293 L HA -0.224 4.116 4.340 -0.000 0.000 0.522 293 L C -0.149 176.732 176.870 0.019 0.000 1.097 293 L CA 0.492 55.346 54.840 0.023 0.000 0.727 293 L CB -0.381 41.690 42.059 0.020 0.000 1.193 293 L HN 0.158 nan 8.230 nan 0.000 0.757 294 K N 2.946 123.358 120.400 0.020 0.000 2.522 294 K HA 0.364 4.684 4.320 -0.000 0.000 0.194 294 K C 0.390 176.998 176.600 0.013 0.000 1.026 294 K CA 0.302 56.600 56.287 0.019 0.000 1.119 294 K CB -0.086 32.427 32.500 0.022 0.000 0.856 294 K HN 0.646 nan 8.250 nan 0.000 0.513 295 I N -0.148 120.427 120.570 0.009 0.000 2.984 295 I HA 0.271 4.441 4.170 -0.000 0.000 0.303 295 I C -1.499 174.619 176.117 0.001 0.000 1.381 295 I CA -1.139 60.173 61.300 0.021 0.000 0.988 295 I CB 2.271 40.297 38.000 0.043 0.000 1.307 295 I HN -0.213 nan 8.210 nan 0.000 0.460 296 L N 2.999 124.232 121.223 0.017 0.000 2.828 296 L HA 0.580 4.920 4.340 -0.000 0.000 0.264 296 L C -1.827 175.058 176.870 0.025 0.000 1.106 296 L CA -0.400 54.434 54.840 -0.010 0.000 0.955 296 L CB 2.220 44.251 42.059 -0.047 0.000 1.558 296 L HN 0.723 nan 8.230 nan 0.000 0.386 297 N N 0.971 119.662 118.700 -0.015 0.000 3.111 297 N HA 0.284 5.024 4.740 -0.000 0.000 0.200 297 N C -1.104 174.402 175.510 -0.006 0.000 1.464 297 N CA -0.175 52.863 53.050 -0.020 0.000 0.758 297 N CB 0.266 38.562 38.487 -0.320 0.000 1.548 297 N HN 0.604 nan 8.380 nan 0.000 0.595 298 L N 1.679 122.930 121.223 0.047 0.000 2.777 298 L HA 0.188 4.528 4.340 -0.000 0.000 0.244 298 L C 0.976 177.883 176.870 0.061 0.000 1.235 298 L CA -0.155 54.707 54.840 0.037 0.000 1.062 298 L CB -0.682 41.401 42.059 0.040 0.000 1.340 298 L HN 0.389 nan 8.230 nan 0.000 0.439 299 S N -0.789 114.952 115.700 0.070 0.000 2.576 299 S HA 0.532 5.002 4.470 -0.000 0.000 0.276 299 S C 1.358 175.985 174.600 0.045 0.000 1.339 299 S CA 0.058 58.310 58.200 0.087 0.000 1.039 299 S CB 1.561 64.836 63.200 0.125 0.000 0.902 299 S HN 0.572 nan 8.310 nan 0.000 0.516 300 G N 2.493 111.325 108.800 0.052 0.000 2.550 300 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.233 300 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.233 300 G C 0.094 175.019 174.900 0.041 0.000 1.170 300 G CA 0.083 45.206 45.100 0.037 0.000 0.693 300 G HN 0.851 nan 8.290 nan 0.000 0.512 301 N N 2.064 120.789 118.700 0.042 0.000 2.365 301 N HA 0.126 4.866 4.740 -0.000 0.000 0.265 301 N C 0.574 176.130 175.510 0.076 0.000 1.288 301 N CA 0.489 53.570 53.050 0.052 0.000 0.869 301 N CB 0.548 39.060 38.487 0.042 0.000 1.071 301 N HN 0.665 nan 8.380 nan 0.000 0.480 302 E N 2.460 122.717 120.200 0.095 0.000 3.460 302 E HA -0.070 4.280 4.350 -0.000 0.000 0.298 302 E C -0.372 176.310 176.600 0.136 0.000 1.314 302 E CA 0.010 56.474 56.400 0.107 0.000 1.393 302 E CB -0.384 29.384 29.700 0.113 0.000 1.127 302 E HN 0.373 nan 8.360 nan 0.000 0.461 303 L N 2.347 123.639 121.223 0.115 0.000 2.278 303 L HA 0.147 4.487 4.340 -0.000 0.000 0.287 303 L C 1.394 178.324 176.870 0.100 0.000 1.072 303 L CA -0.142 54.772 54.840 0.122 0.000 0.819 303 L CB 0.980 43.102 42.059 0.105 0.000 1.176 303 L HN 0.116 nan 8.230 nan 0.000 0.435 304 K N 1.139 121.596 120.400 0.095 0.000 2.314 304 K HA 0.045 4.365 4.320 -0.000 0.000 0.198 304 K C 0.654 177.316 176.600 0.103 0.000 1.045 304 K CA 0.303 56.639 56.287 0.082 0.000 0.988 304 K CB 0.448 32.980 32.500 0.054 0.000 0.783 304 K HN 0.717 nan 8.250 nan 0.000 0.484 305 S N -0.416 115.351 115.700 0.112 0.000 2.661 305 S HA 0.132 4.601 4.470 -0.000 0.000 0.285 305 S C 0.528 175.210 174.600 0.136 0.000 1.138 305 S CA -0.866 57.416 58.200 0.137 0.000 0.855 305 S CB 1.891 65.161 63.200 0.117 0.000 1.136 305 S HN 0.245 nan 8.310 nan 0.000 0.484 306 E N 0.428 120.733 120.200 0.175 0.000 2.481 306 E HA 0.069 4.419 4.350 -0.000 0.000 0.195 306 E C 1.275 177.947 176.600 0.119 0.000 1.047 306 E CA -0.240 56.249 56.400 0.147 0.000 0.867 306 E CB -0.082 29.758 29.700 0.233 0.000 0.858 306 E HN 0.522 nan 8.360 nan 0.000 0.513 307 R N 0.543 121.109 120.500 0.110 0.000 2.357 307 R HA -0.040 4.300 4.340 -0.000 0.000 0.202 307 R C 1.020 177.365 176.300 0.076 0.000 1.047 307 R CA 0.587 56.735 56.100 0.080 0.000 1.034 307 R CB 0.190 30.532 30.300 0.071 0.000 0.875 307 R HN 0.276 nan 8.270 nan 0.000 0.473 308 E N 0.380 120.637 120.200 0.094 0.000 2.030 308 E HA -0.037 4.313 4.350 -0.000 0.000 0.189 308 E C 1.957 178.623 176.600 0.111 0.000 0.974 308 E CA 0.358 56.817 56.400 0.098 0.000 0.807 308 E CB -0.284 29.480 29.700 0.107 0.000 0.771 308 E HN 0.092 nan 8.360 nan 0.000 0.451 309 L N 1.949 123.264 121.223 0.152 0.000 2.369 309 L HA -0.226 4.114 4.340 -0.000 0.000 0.220 309 L C 1.240 178.163 176.870 0.088 0.000 1.119 309 L CA 1.603 56.595 54.840 0.252 0.000 0.780 309 L CB -1.488 40.791 42.059 0.367 0.000 0.906 309 L HN 0.097 nan 8.230 nan 0.000 0.442 310 D N -0.364 120.055 120.400 0.032 0.000 2.264 310 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 310 D C 2.059 178.361 176.300 0.004 0.000 0.966 310 D CA 0.732 54.720 54.000 -0.020 0.000 0.864 310 D CB 0.093 40.892 40.800 -0.001 0.000 0.933 310 D HN 0.292 nan 8.370 nan 0.000 0.499 311 K N -0.081 120.349 120.400 0.049 0.000 2.262 311 K HA 0.167 4.487 4.320 -0.000 0.000 0.200 311 K C 1.809 178.455 176.600 0.076 0.000 1.049 311 K CA 0.358 56.678 56.287 0.054 0.000 0.979 311 K CB 0.539 33.074 32.500 0.058 0.000 0.773 311 K HN 0.288 nan 8.250 nan 0.000 0.474 312 I N 0.727 121.378 120.570 0.136 0.000 3.265 312 I HA -0.065 4.105 4.170 -0.000 0.000 0.282 312 I C 2.105 178.359 176.117 0.229 0.000 1.207 312 I CA 0.049 61.468 61.300 0.198 0.000 1.449 312 I CB -0.083 38.090 38.000 0.287 0.000 1.121 312 I HN 0.059 nan 8.210 nan 0.000 0.442 313 K N 1.701 122.157 120.400 0.093 0.000 2.298 313 K HA -0.370 3.950 4.320 -0.000 0.000 0.206 313 K C 1.931 178.511 176.600 -0.033 0.000 0.807 313 K CA 2.662 58.848 56.287 -0.169 0.000 1.023 313 K CB -1.054 31.355 32.500 -0.151 0.000 1.086 313 K HN 0.440 nan 8.250 nan 0.000 0.566 314 G N 1.159 109.968 108.800 0.016 0.000 2.499 314 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.221 314 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.221 314 G C 0.760 175.717 174.900 0.096 0.000 1.109 314 G CA 0.526 45.650 45.100 0.039 0.000 0.749 314 G HN 0.367 nan 8.290 nan 0.000 0.568 315 L N 1.087 122.408 121.223 0.163 0.000 2.534 315 L HA 0.099 4.439 4.340 -0.000 0.000 0.271 315 L C 0.048 177.041 176.870 0.206 0.000 1.178 315 L CA 0.053 54.993 54.840 0.167 0.000 0.907 315 L CB 0.421 42.582 42.059 0.171 0.000 1.164 315 L HN 0.132 nan 8.230 nan 0.000 0.482 316 K N 6.705 127.181 120.400 0.126 0.000 2.127 316 K HA 0.260 4.580 4.320 -0.000 0.000 0.261 316 K C -0.154 176.499 176.600 0.089 0.000 1.129 316 K CA -0.193 56.164 56.287 0.116 0.000 0.993 316 K CB 0.291 32.836 32.500 0.074 0.000 1.410 316 K HN 0.549 nan 8.250 nan 0.000 0.380 317 L N 0.801 122.084 121.223 0.099 0.000 2.777 317 L HA 0.198 4.538 4.340 -0.000 0.000 0.195 317 L C 1.079 177.967 176.870 0.029 0.000 1.190 317 L CA -0.025 54.824 54.840 0.016 0.000 0.933 317 L CB 0.327 42.313 42.059 -0.122 0.000 1.758 317 L HN 0.589 nan 8.230 nan 0.000 0.515 318 E N -1.749 118.451 120.200 0.001 0.000 2.058 318 E HA 0.061 4.411 4.350 -0.000 0.000 0.189 318 E C -0.740 175.860 176.600 -0.001 0.000 0.942 318 E CA -0.012 56.395 56.400 0.013 0.000 1.323 318 E CB 0.973 30.686 29.700 0.021 0.000 3.151 318 E HN 0.523 nan 8.360 nan 0.000 0.878 319 E N 1.350 121.547 120.200 -0.005 0.000 2.287 319 E HA 0.448 4.798 4.350 -0.000 0.000 0.274 319 E C -1.950 174.681 176.600 0.052 0.000 0.896 319 E CA -0.534 55.880 56.400 0.022 0.000 0.788 319 E CB 1.717 31.474 29.700 0.095 0.000 1.244 319 E HN -0.001 nan 8.360 nan 0.000 0.408 320 L N 3.752 124.980 121.223 0.008 0.000 2.397 320 L HA 0.791 5.131 4.340 -0.000 0.000 0.251 320 L C -1.882 175.031 176.870 0.072 0.000 1.064 320 L CA -0.238 54.659 54.840 0.094 0.000 0.859 320 L CB 1.458 43.434 42.059 -0.138 0.000 1.468 320 L HN 0.654 nan 8.230 nan 0.000 0.411 321 W N 0.910 122.178 121.300 -0.054 0.000 3.179 321 W HA 0.763 5.423 4.660 -0.000 0.000 0.372 321 W C -0.372 176.156 176.519 0.015 0.000 1.137 321 W CA -0.304 57.036 57.345 -0.010 0.000 1.100 321 W CB 0.999 30.442 29.460 -0.028 0.000 1.503 321 W HN 0.396 nan 8.180 nan 0.000 0.601 322 L N -0.123 121.257 121.223 0.261 0.000 5.768 322 L HA -0.091 4.249 4.340 -0.000 0.000 0.594 322 L C -0.126 176.811 176.870 0.112 0.000 0.565 322 L CA -0.030 54.909 54.840 0.166 0.000 2.529 322 L CB -0.606 41.557 42.059 0.172 0.000 1.938 322 L HN 0.505 nan 8.230 nan 0.000 0.555 323 D N 0.914 121.374 120.400 0.100 0.000 2.461 323 D HA 0.225 4.864 4.640 -0.000 0.000 0.231 323 D C 1.485 177.811 176.300 0.044 0.000 1.208 323 D CA 1.575 55.600 54.000 0.042 0.000 0.879 323 D CB 0.537 41.373 40.800 0.061 0.000 1.220 323 D HN 0.339 nan 8.370 nan 0.000 0.480 324 G N 1.612 110.425 108.800 0.022 0.000 2.180 324 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.263 324 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.263 324 G C -0.113 174.809 174.900 0.037 0.000 0.989 324 G CA 0.445 45.562 45.100 0.028 0.000 0.692 324 G HN 0.788 nan 8.290 nan 0.000 0.526 325 N N 0.785 119.509 118.700 0.041 0.000 2.589 325 N HA 0.402 5.142 4.740 -0.000 0.000 0.232 325 N C 1.475 177.017 175.510 0.053 0.000 1.015 325 N CA 0.004 53.088 53.050 0.055 0.000 0.931 325 N CB 0.935 39.464 38.487 0.069 0.000 1.150 325 N HN 0.156 nan 8.380 nan 0.000 0.512 326 S N 1.488 117.220 115.700 0.053 0.000 2.692 326 S HA -0.342 4.128 4.470 -0.000 0.000 0.347 326 S C 1.974 176.620 174.600 0.077 0.000 1.359 326 S CA 2.326 60.560 58.200 0.057 0.000 1.123 326 S CB -0.821 62.414 63.200 0.057 0.000 1.261 326 S HN 0.666 nan 8.310 nan 0.000 0.445 327 L N 1.444 122.723 121.223 0.093 0.000 2.171 327 L HA -0.226 4.114 4.340 -0.000 0.000 0.216 327 L C 2.256 179.203 176.870 0.129 0.000 1.084 327 L CA 1.407 56.329 54.840 0.136 0.000 0.771 327 L CB -2.272 39.850 42.059 0.104 0.000 0.890 327 L HN 0.479 nan 8.230 nan 0.000 0.437 328 C N 0.267 119.591 119.300 0.040 0.000 2.336 328 C HA -0.279 4.181 4.460 -0.000 0.000 0.275 328 C C 2.603 177.651 174.990 0.097 0.000 1.175 328 C CA 1.275 60.281 59.018 -0.021 0.000 1.771 328 C CB -1.428 26.282 27.740 -0.051 0.000 2.030 328 C HN 0.754 nan 8.230 nan 0.000 0.442 329 D N 0.474 120.934 120.400 0.099 0.000 2.182 329 D HA -0.125 4.515 4.640 -0.000 0.000 0.201 329 D C 1.766 178.172 176.300 0.177 0.000 0.986 329 D CA 1.487 55.554 54.000 0.112 0.000 0.847 329 D CB -0.521 40.322 40.800 0.071 0.000 0.942 329 D HN 0.444 nan 8.370 nan 0.000 0.467 330 T N 0.214 114.916 114.554 0.246 0.000 3.320 330 T HA -0.012 4.338 4.350 -0.000 0.000 0.262 330 T C -0.213 174.697 174.700 0.351 0.000 1.187 330 T CA 0.325 62.586 62.100 0.269 0.000 1.038 330 T CB -0.388 68.663 68.868 0.305 0.000 0.939 330 T HN -0.002 nan 8.240 nan 0.000 0.550 331 F N -0.747 119.235 119.950 0.054 0.000 2.629 331 F HA 0.543 5.070 4.527 -0.000 0.000 0.316 331 F C 0.759 176.583 175.800 0.039 0.000 1.081 331 F CA -1.729 56.310 58.000 0.064 0.000 0.954 331 F CB 1.759 40.830 39.000 0.118 0.000 1.337 331 F HN -0.333 nan 8.300 nan 0.000 0.474 332 R N 0.368 120.964 120.500 0.160 0.000 1.904 332 R HA 0.107 4.447 4.340 -0.000 0.000 0.178 332 R C 0.320 176.687 176.300 0.112 0.000 1.718 332 R CA 0.482 56.638 56.100 0.093 0.000 1.331 332 R CB -0.459 29.859 30.300 0.031 0.000 1.089 332 R HN 0.787 nan 8.270 nan 0.000 0.479 333 D N -0.097 120.369 120.400 0.110 0.000 2.002 333 D HA -0.116 4.524 4.640 -0.000 0.000 0.260 333 D C 0.825 177.211 176.300 0.144 0.000 1.159 333 D CA 0.307 54.369 54.000 0.103 0.000 0.961 333 D CB 0.047 40.899 40.800 0.088 0.000 1.222 333 D HN 0.198 nan 8.370 nan 0.000 0.500 334 Q N -2.028 117.854 119.800 0.138 0.000 2.330 334 Q HA 0.154 4.494 4.340 -0.000 0.000 0.254 334 Q C 2.017 178.127 176.000 0.184 0.000 0.777 334 Q CA 0.286 56.187 55.803 0.164 0.000 0.972 334 Q CB 0.116 28.901 28.738 0.078 0.000 1.236 334 Q HN 0.435 nan 8.270 nan 0.000 0.508 335 S N 0.005 115.783 115.700 0.129 0.000 2.402 335 S HA -0.119 4.351 4.470 -0.000 0.000 0.233 335 S C 1.580 176.253 174.600 0.123 0.000 1.030 335 S CA 1.976 60.239 58.200 0.105 0.000 1.003 335 S CB -0.070 63.174 63.200 0.074 0.000 0.813 335 S HN 0.346 nan 8.310 nan 0.000 0.477 336 T N -0.184 114.476 114.554 0.177 0.000 3.023 336 T HA 0.131 4.481 4.350 -0.000 0.000 0.249 336 T C 1.370 176.254 174.700 0.307 0.000 1.050 336 T CA 0.063 62.285 62.100 0.205 0.000 1.088 336 T CB -0.209 68.764 68.868 0.174 0.000 0.946 336 T HN 0.513 nan 8.240 nan 0.000 0.480 337 Y N 1.770 122.239 120.300 0.281 0.000 2.403 337 Y HA 0.062 4.612 4.550 -0.000 0.000 0.291 337 Y C 1.596 177.513 175.900 0.028 0.000 1.143 337 Y CA 0.875 59.018 58.100 0.071 0.000 1.257 337 Y CB -0.468 37.961 38.460 -0.052 0.000 0.984 337 Y HN 0.198 nan 8.280 nan 0.000 0.550 338 I N -1.173 119.423 120.570 0.044 0.000 3.030 338 I HA -0.152 4.018 4.170 -0.000 0.000 0.270 338 I C 1.928 178.029 176.117 -0.027 0.000 1.211 338 I CA 0.862 62.153 61.300 -0.016 0.000 1.479 338 I CB -0.120 37.928 38.000 0.080 0.000 1.105 338 I HN 0.074 nan 8.210 nan 0.000 0.447 339 S N 0.392 116.108 115.700 0.026 0.000 2.486 339 S HA 0.189 4.658 4.470 -0.000 0.000 0.220 339 S C 2.030 176.647 174.600 0.028 0.000 1.011 339 S CA 0.688 58.908 58.200 0.034 0.000 0.921 339 S CB 0.332 63.566 63.200 0.056 0.000 0.785 339 S HN 0.435 nan 8.310 nan 0.000 0.517 340 A N 1.781 124.631 122.820 0.050 0.000 1.850 340 A HA 0.114 4.434 4.320 -0.000 0.000 0.212 340 A C 1.884 179.448 177.584 -0.034 0.000 1.208 340 A CA 0.812 52.892 52.037 0.073 0.000 0.609 340 A CB -0.734 18.436 19.000 0.284 0.000 0.860 340 A HN 0.318 nan 8.150 nan 0.000 0.448 341 I N -0.019 120.436 120.570 -0.190 0.000 2.118 341 I HA -0.228 3.942 4.170 -0.000 0.000 0.241 341 I C 2.500 178.652 176.117 0.058 0.000 1.070 341 I CA 1.968 63.176 61.300 -0.153 0.000 1.327 341 I CB -0.562 37.128 38.000 -0.516 0.000 1.034 341 I HN 0.341 nan 8.210 nan 0.000 0.405 342 R N 0.499 120.992 120.500 -0.011 0.000 2.152 342 R HA -0.200 4.140 4.340 -0.000 0.000 0.232 342 R C 2.116 178.434 176.300 0.030 0.000 1.117 342 R CA 1.158 57.289 56.100 0.052 0.000 0.981 342 R CB -0.270 30.044 30.300 0.023 0.000 0.870 342 R HN 0.414 nan 8.270 nan 0.000 0.451 343 E N 1.019 121.211 120.200 -0.014 0.000 2.007 343 E HA -0.236 4.114 4.350 -0.000 0.000 0.203 343 E C 1.630 178.137 176.600 -0.156 0.000 1.020 343 E CA 1.999 58.365 56.400 -0.058 0.000 0.845 343 E CB -0.395 29.276 29.700 -0.049 0.000 0.779 343 E HN 0.202 nan 8.360 nan 0.000 0.466 344 R N -0.856 119.471 120.500 -0.288 0.000 2.211 344 R HA -0.043 4.297 4.340 -0.000 0.000 0.240 344 R C 0.044 175.654 176.300 -1.150 0.000 1.144 344 R CA 1.218 56.851 56.100 -0.779 0.000 0.992 344 R CB -0.452 29.215 30.300 -1.056 0.000 0.869 344 R HN 0.222 nan 8.270 nan 0.000 0.462 345 F N -2.289 117.649 119.950 -0.020 0.000 3.034 345 F HA 0.330 4.857 4.527 -0.000 0.000 0.371 345 F C -2.053 173.740 175.800 -0.012 0.000 1.233 345 F CA -2.591 55.401 58.000 -0.013 0.000 1.134 345 F CB 2.140 41.131 39.000 -0.015 0.000 1.495 345 F HN -0.249 nan 8.300 nan 0.000 0.563 346 P HA -0.145 nan 4.420 nan 0.000 0.213 346 P C 1.442 178.789 177.300 0.079 0.000 1.170 346 P CA 1.324 64.468 63.100 0.073 0.000 0.893 346 P CB 0.315 32.043 31.700 0.046 0.000 0.784 347 K N -0.568 119.882 120.400 0.084 0.000 2.589 347 K HA -0.084 4.236 4.320 -0.000 0.000 0.195 347 K C 0.700 177.335 176.600 0.060 0.000 1.042 347 K CA 0.156 56.482 56.287 0.066 0.000 0.940 347 K CB -1.282 31.257 32.500 0.065 0.000 0.776 347 K HN 0.160 nan 8.250 nan 0.000 0.487 348 L N 1.073 122.342 121.223 0.076 0.000 2.525 348 L HA -0.065 4.275 4.340 -0.000 0.000 0.278 348 L C 0.927 177.810 176.870 0.023 0.000 1.218 348 L CA 0.702 55.569 54.840 0.045 0.000 0.878 348 L CB 0.293 42.387 42.059 0.058 0.000 1.127 348 L HN 0.025 nan 8.230 nan 0.000 0.492 349 L N 3.406 124.631 121.223 0.003 0.000 2.678 349 L HA 0.339 4.679 4.340 -0.000 0.000 0.211 349 L C 0.987 177.845 176.870 -0.020 0.000 1.043 349 L CA -0.337 54.503 54.840 -0.000 0.000 0.881 349 L CB -0.143 41.919 42.059 0.005 0.000 1.361 349 L HN 0.512 nan 8.230 nan 0.000 0.484 350 R N 0.656 121.131 120.500 -0.041 0.000 2.700 350 R HA 0.747 5.087 4.340 -0.000 0.000 0.253 350 R C -1.450 174.758 176.300 -0.154 0.000 1.091 350 R CA -0.830 55.217 56.100 -0.089 0.000 1.104 350 R CB 2.121 32.371 30.300 -0.084 0.000 1.202 350 R HN -0.121 nan 8.270 nan 0.000 0.532 351 L N 0.532 121.592 121.223 -0.270 0.000 2.982 351 L HA 0.129 4.469 4.340 -0.000 0.000 0.262 351 L C -1.484 175.088 176.870 -0.496 0.000 0.932 351 L CA 0.183 54.823 54.840 -0.333 0.000 1.058 351 L CB 1.485 43.481 42.059 -0.104 0.000 1.665 351 L HN 0.783 nan 8.230 nan 0.000 0.499 352 D N 3.747 123.612 120.400 -0.892 0.000 2.955 352 D HA -0.078 4.562 4.640 -0.000 0.000 0.226 352 D C 1.048 176.695 176.300 -1.087 0.000 1.178 352 D CA 2.229 55.695 54.000 -0.889 0.000 0.808 352 D CB -0.928 39.721 40.800 -0.250 0.000 1.099 352 D HN 1.566 nan 8.370 nan 0.000 0.421 353 G N -1.315 106.658 108.800 -1.378 0.000 2.149 353 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.235 353 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.235 353 G C 0.181 174.630 174.900 -0.752 0.000 1.018 353 G CA 0.433 44.984 45.100 -0.915 0.000 0.728 353 G HN 0.600 nan 8.290 nan 0.000 0.508 354 H N -0.838 118.081 119.070 -0.251 0.000 3.436 354 H HA 0.513 5.069 4.556 -0.000 0.000 0.312 354 H C -0.106 175.165 175.328 -0.097 0.000 1.675 354 H CA -0.686 55.282 56.048 -0.134 0.000 1.361 354 H CB 0.678 30.373 29.762 -0.111 0.000 1.731 354 H HN 0.205 nan 8.280 nan 0.000 0.732 355 E N 1.533 121.799 120.200 0.110 0.000 1.986 355 E HA 0.220 4.570 4.350 -0.000 0.000 0.264 355 E C -0.786 175.829 176.600 0.025 0.000 1.023 355 E CA -0.236 56.188 56.400 0.040 0.000 0.834 355 E CB -0.195 29.524 29.700 0.031 0.000 1.111 355 E HN 0.211 nan 8.360 nan 0.000 0.417 356 L N 6.337 127.568 121.223 0.013 0.000 2.295 356 L HA 0.314 4.654 4.340 -0.000 0.000 0.288 356 L C -2.007 174.871 176.870 0.013 0.000 1.079 356 L CA -2.028 52.820 54.840 0.014 0.000 0.830 356 L CB 0.656 42.717 42.059 0.003 0.000 1.200 356 L HN 0.404 nan 8.230 nan 0.000 0.438 357 P HA -0.091 nan 4.420 nan 0.000 0.263 357 P C -2.382 174.927 177.300 0.015 0.000 1.162 357 P CA -0.504 62.605 63.100 0.015 0.000 0.758 357 P CB -0.205 31.508 31.700 0.021 0.000 0.773 358 P HA -0.001 nan 4.420 nan 0.000 0.250 358 P C -2.158 175.149 177.300 0.011 0.000 1.161 358 P CA -0.430 62.674 63.100 0.007 0.000 0.863 358 P CB -0.852 30.848 31.700 0.000 0.000 0.827 359 P HA -0.085 nan 4.420 nan 0.000 0.253 359 P C 0.038 177.353 177.300 0.025 0.000 1.159 359 P CA 0.616 63.735 63.100 0.031 0.000 0.779 359 P CB -0.222 31.498 31.700 0.035 0.000 0.745 360 I N 0.429 121.017 120.570 0.030 0.000 2.281 360 I HA 0.571 4.741 4.170 -0.000 0.000 0.293 360 I C 0.304 176.441 176.117 0.033 0.000 1.085 360 I CA -0.939 60.355 61.300 -0.009 0.000 1.257 360 I CB 0.840 38.813 38.000 -0.046 0.000 1.430 360 I HN 0.145 nan 8.210 nan 0.000 0.489 361 A N 5.972 128.802 122.820 0.016 0.000 2.316 361 A HA 0.726 5.046 4.320 -0.000 0.000 0.284 361 A C -0.620 176.986 177.584 0.036 0.000 1.115 361 A CA -0.268 51.828 52.037 0.097 0.000 0.812 361 A CB 0.502 19.542 19.000 0.066 0.000 1.064 361 A HN 0.661 nan 8.150 nan 0.000 0.489 362 F N 0.000 119.951 119.950 0.002 0.000 2.286 362 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 362 F CA 0.000 58.001 58.000 0.001 0.000 1.383 362 F CB 0.000 39.000 39.000 0.000 0.000 1.145 362 F HN 0.000 nan 8.300 nan 0.000 0.574