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 1yk8_1_A DATA FIRST_RESID 117 DATA SEQUENCE DSVDYRKKGY VTPVKNQGQc GSCWAFSSVG ALEGQLKKKT GKLLNLSPQN DATA SEQUENCE LVDcVSENDG cGGGYMTNAF QYVQKNRGID SEDAYPYVGQ EEScMYNPTG DATA SEQUENCE KAAKCRGYRE IPEGNEKALK RAVARVGPVS VAIDASLTSF QFYSKGVYYD DATA SEQUENCE EScNSDNLNH AVLAVGYGIQ KGNKHWIIKN SWGENWGNKG YILMARNKNN DATA SEQUENCE AcGIANLASF PKM 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 117 D HA 0.000 nan 4.640 nan 0.000 0.175 117 D C 0.000 176.376 176.300 0.127 0.000 2.045 117 D CA 0.000 54.034 54.000 0.056 0.000 0.868 117 D CB 0.000 40.818 40.800 0.030 0.000 0.688 118 S N 0.700 116.410 115.700 0.017 0.000 2.614 118 S HA 0.673 5.143 4.470 0.000 0.000 0.280 118 S C -2.260 172.036 174.600 -0.506 0.000 1.111 118 S CA -0.516 57.529 58.200 -0.257 0.000 0.847 118 S CB 1.552 64.656 63.200 -0.161 0.000 1.079 118 S HN 0.342 nan 8.310 nan 0.000 0.452 119 V N 2.757 122.191 119.914 -0.799 0.000 3.023 119 V HA 0.655 4.775 4.120 0.000 0.000 0.294 119 V C -2.247 173.484 176.094 -0.605 0.000 1.324 119 V CA -0.446 61.423 62.300 -0.718 0.000 0.979 119 V CB 2.222 33.523 31.823 -0.870 0.000 1.093 119 V HN 0.961 nan 8.190 nan 0.000 0.434 120 D N 4.192 124.292 120.400 -0.499 0.000 2.346 120 D HA 0.329 4.969 4.640 0.000 0.000 0.255 120 D C 0.147 176.254 176.300 -0.321 0.000 1.276 120 D CA -0.256 53.557 54.000 -0.312 0.000 0.941 120 D CB 0.900 41.589 40.800 -0.185 0.000 1.199 120 D HN 0.481 nan 8.370 nan 0.000 0.537 121 Y N 1.856 122.057 120.300 -0.164 0.000 2.556 121 Y HA -0.101 4.449 4.550 0.000 0.000 0.290 121 Y C 2.188 178.083 175.900 -0.008 0.000 1.149 121 Y CA 0.903 58.899 58.100 -0.173 0.000 1.329 121 Y CB -0.078 38.280 38.460 -0.170 0.000 0.975 121 Y HN 0.319 nan 8.280 nan 0.000 0.561 122 R N 0.027 120.582 120.500 0.093 0.000 2.092 122 R HA -0.131 4.209 4.340 0.000 0.000 0.231 122 R C 1.868 178.198 176.300 0.049 0.000 1.119 122 R CA 1.431 57.566 56.100 0.058 0.000 0.970 122 R CB -0.167 30.086 30.300 -0.078 0.000 0.864 122 R HN 0.310 nan 8.270 nan 0.000 0.440 123 K N 0.142 120.545 120.400 0.006 0.000 2.305 123 K HA 0.014 4.334 4.320 0.000 0.000 0.199 123 K C 1.561 178.198 176.600 0.062 0.000 1.047 123 K CA 0.524 56.818 56.287 0.011 0.000 0.976 123 K CB 0.276 32.754 32.500 -0.036 0.000 0.765 123 K HN -0.095 nan 8.250 nan 0.000 0.474 124 K N -0.123 120.342 120.400 0.109 0.000 2.432 124 K HA 0.037 4.357 4.320 0.000 0.000 0.196 124 K C 1.089 177.928 176.600 0.397 0.000 1.038 124 K CA 0.837 57.274 56.287 0.249 0.000 0.986 124 K CB 0.114 32.737 32.500 0.205 0.000 0.782 124 K HN 0.369 nan 8.250 nan 0.000 0.485 125 G N 0.877 109.853 108.800 0.293 0.000 2.136 125 G HA2 -0.304 3.656 3.960 0.000 0.000 0.242 125 G HA3 -0.304 3.656 3.960 0.000 0.000 0.242 125 G C 0.522 175.547 174.900 0.209 0.000 0.989 125 G CA 0.249 45.471 45.100 0.204 0.000 0.682 125 G HN 0.429 nan 8.290 nan 0.000 0.522 126 Y N -0.678 119.688 120.300 0.110 0.000 2.466 126 Y HA 0.417 4.967 4.550 0.000 0.000 0.272 126 Y C 1.138 177.075 175.900 0.063 0.000 1.169 126 Y CA 0.261 58.404 58.100 0.070 0.000 1.285 126 Y CB 0.859 39.349 38.460 0.050 0.000 1.078 126 Y HN 0.214 nan 8.280 nan 0.000 0.523 127 V N 0.048 120.101 119.914 0.233 0.000 2.709 127 V HA 0.269 4.389 4.120 0.000 0.000 0.308 127 V C 0.129 176.314 176.094 0.153 0.000 1.062 127 V CA -1.144 61.272 62.300 0.192 0.000 0.901 127 V CB 1.682 33.648 31.823 0.239 0.000 1.003 127 V HN 0.143 nan 8.190 nan 0.000 0.425 128 T N 2.603 117.235 114.554 0.130 0.000 2.824 128 T HA 0.592 4.942 4.350 0.000 0.000 0.277 128 T C -2.483 172.292 174.700 0.126 0.000 0.975 128 T CA -1.814 60.350 62.100 0.108 0.000 0.966 128 T CB 1.125 70.042 68.868 0.083 0.000 1.054 128 T HN 0.463 nan 8.240 nan 0.000 0.533 129 P HA 0.160 nan 4.420 nan 0.000 0.270 129 P C -0.586 176.765 177.300 0.085 0.000 1.221 129 P CA -0.488 62.676 63.100 0.107 0.000 0.788 129 P CB 0.155 31.905 31.700 0.083 0.000 0.904 130 V N 2.998 122.950 119.914 0.062 0.000 2.508 130 V HA 0.089 4.209 4.120 0.000 0.000 0.281 130 V C 0.769 176.846 176.094 -0.029 0.000 1.041 130 V CA 0.279 62.562 62.300 -0.028 0.000 1.016 130 V CB 0.064 31.843 31.823 -0.074 0.000 0.984 130 V HN 0.435 nan 8.190 nan 0.000 0.478 131 K N 3.362 123.709 120.400 -0.089 0.000 2.168 131 K HA 0.447 4.767 4.320 0.000 0.000 0.239 131 K C -0.337 176.089 176.600 -0.290 0.000 0.999 131 K CA -0.879 55.325 56.287 -0.138 0.000 0.900 131 K CB 1.056 33.509 32.500 -0.079 0.000 1.111 131 K HN 0.528 nan 8.250 nan 0.000 0.452 132 N N 2.014 120.540 118.700 -0.289 0.000 2.531 132 N HA 0.015 4.755 4.740 0.000 0.000 0.268 132 N C 0.622 175.917 175.510 -0.359 0.000 1.023 132 N CA -0.081 52.827 53.050 -0.238 0.000 0.896 132 N CB 1.129 39.586 38.487 -0.050 0.000 1.233 132 N HN 0.533 nan 8.380 nan 0.000 0.512 133 Q N 2.535 122.001 119.800 -0.556 0.000 2.368 133 Q HA 0.026 4.366 4.340 0.000 0.000 0.210 133 Q C 0.997 177.030 176.000 0.055 0.000 0.982 133 Q CA 1.103 56.672 55.803 -0.390 0.000 0.884 133 Q CB -0.118 28.445 28.738 -0.291 0.000 0.933 133 Q HN 0.687 nan 8.270 nan 0.000 0.460 134 G N 0.886 109.692 108.800 0.011 0.000 2.550 134 G HA2 -0.441 3.519 3.960 0.000 0.000 0.277 134 G HA3 -0.441 3.519 3.960 0.000 0.000 0.277 134 G C 0.302 175.202 174.900 -0.001 0.000 1.190 134 G CA 0.725 45.846 45.100 0.035 0.000 0.971 134 G HN 0.861 nan 8.290 nan 0.000 0.559 135 Q N -1.551 118.259 119.800 0.016 0.000 2.375 135 Q HA 0.584 4.924 4.340 0.000 0.000 0.316 135 Q C 0.782 176.796 176.000 0.024 0.000 0.927 135 Q CA 0.914 56.711 55.803 -0.010 0.000 1.029 135 Q CB 0.037 28.761 28.738 -0.024 0.000 1.202 135 Q HN 1.941 nan 8.270 nan 0.000 0.431 136 c N -0.252 118.391 118.600 0.070 0.000 2.507 136 c HA 0.862 5.432 4.570 0.000 0.000 0.319 136 c C 1.298 175.443 174.090 0.092 0.000 1.208 136 c CA 0.079 56.460 56.329 0.088 0.000 1.619 136 c CB 1.381 43.978 42.510 0.145 0.000 2.230 136 c HN 0.667 nan 8.230 nan 0.000 0.492 137 G N 3.296 112.146 108.800 0.084 0.000 3.541 137 G HA2 0.296 4.256 3.960 0.000 0.000 0.253 137 G HA3 0.296 4.256 3.960 0.000 0.000 0.253 137 G C 0.714 175.671 174.900 0.095 0.000 1.017 137 G CA 0.403 45.564 45.100 0.102 0.000 1.832 137 G HN 1.187 nan 8.290 nan 0.000 0.649 138 S N -1.219 114.476 115.700 -0.009 0.000 2.601 138 S HA -0.022 4.448 4.470 0.000 0.000 0.244 138 S C 2.085 176.490 174.600 -0.324 0.000 1.001 138 S CA 0.179 58.178 58.200 -0.335 0.000 0.984 138 S CB -0.876 62.215 63.200 -0.181 0.000 0.842 138 S HN 0.725 nan 8.310 nan 0.000 0.474 139 C N 1.203 120.429 119.300 -0.124 0.000 2.403 139 C HA -0.096 4.364 4.460 0.000 0.000 0.277 139 C C 2.672 177.559 174.990 -0.172 0.000 1.248 139 C CA 0.719 59.643 59.018 -0.156 0.000 1.762 139 C CB -2.106 25.409 27.740 -0.376 0.000 2.014 139 C HN 0.895 nan 8.230 nan 0.000 0.486 140 W N 2.303 123.517 121.300 -0.144 0.000 2.364 140 W HA 0.022 4.682 4.660 0.000 0.000 0.281 140 W C 2.103 178.517 176.519 -0.174 0.000 1.219 140 W CA 1.192 58.427 57.345 -0.183 0.000 1.220 140 W CB -1.257 28.071 29.460 -0.220 0.000 1.127 140 W HN 0.500 nan 8.180 nan 0.000 0.556 141 A N 0.815 123.081 122.820 -0.923 0.000 1.929 141 A HA -0.028 4.292 4.320 0.000 0.000 0.216 141 A C 1.810 179.045 177.584 -0.582 0.000 1.176 141 A CA 1.157 52.634 52.037 -0.934 0.000 0.628 141 A CB -1.283 16.927 19.000 -1.317 0.000 0.816 141 A HN 0.211 nan 8.150 nan 0.000 0.444 142 F N 0.086 119.795 119.950 -0.401 0.000 2.146 142 F HA -0.109 4.418 4.527 0.000 0.000 0.298 142 F C 2.952 178.647 175.800 -0.177 0.000 1.096 142 F CA 1.464 59.299 58.000 -0.275 0.000 1.275 142 F CB -0.494 38.330 39.000 -0.292 0.000 1.008 142 F HN 0.266 nan 8.300 nan 0.000 0.480 143 S N -0.542 115.154 115.700 -0.006 0.000 2.370 143 S HA -0.198 4.272 4.470 0.000 0.000 0.226 143 S C 2.295 176.913 174.600 0.029 0.000 1.033 143 S CA 1.979 60.178 58.200 -0.002 0.000 1.011 143 S CB -0.510 62.671 63.200 -0.031 0.000 0.852 143 S HN 0.308 nan 8.310 nan 0.000 0.457 144 S N 0.948 116.623 115.700 -0.042 0.000 2.371 144 S HA -0.065 4.405 4.470 0.000 0.000 0.224 144 S C 2.045 176.722 174.600 0.129 0.000 1.029 144 S CA 1.247 59.425 58.200 -0.037 0.000 0.978 144 S CB -0.510 62.527 63.200 -0.272 0.000 0.833 144 S HN 0.690 nan 8.310 nan 0.000 0.466 145 V N 1.074 120.986 119.914 -0.003 0.000 2.358 145 V HA 0.006 4.126 4.120 0.000 0.000 0.246 145 V C 2.324 178.454 176.094 0.060 0.000 1.047 145 V CA 1.854 64.157 62.300 0.005 0.000 1.035 145 V CB -1.811 29.936 31.823 -0.125 0.000 0.658 145 V HN 0.401 nan 8.190 nan 0.000 0.452 146 G N 0.445 109.285 108.800 0.067 0.000 2.491 146 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 146 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 146 G C 1.765 176.732 174.900 0.111 0.000 1.180 146 G CA 1.911 47.066 45.100 0.091 0.000 0.774 146 G HN 0.932 nan 8.290 nan 0.000 0.562 147 A N 0.531 123.451 122.820 0.166 0.000 1.877 147 A HA 0.064 4.384 4.320 0.000 0.000 0.216 147 A C 2.493 180.151 177.584 0.124 0.000 1.186 147 A CA 1.489 53.631 52.037 0.175 0.000 0.620 147 A CB -0.517 18.690 19.000 0.345 0.000 0.822 147 A HN 0.363 nan 8.150 nan 0.000 0.443 148 L N -0.692 120.639 121.223 0.179 0.000 2.079 148 L HA -0.247 4.093 4.340 0.000 0.000 0.210 148 L C 2.610 179.513 176.870 0.054 0.000 1.081 148 L CA 1.825 56.733 54.840 0.113 0.000 0.752 148 L CB -0.621 41.535 42.059 0.161 0.000 0.896 148 L HN 0.506 nan 8.230 nan 0.000 0.433 149 E N -0.217 120.016 120.200 0.054 0.000 2.107 149 E HA -0.129 4.221 4.350 0.000 0.000 0.191 149 E C 2.263 178.858 176.600 -0.007 0.000 0.982 149 E CA 0.887 57.302 56.400 0.024 0.000 0.809 149 E CB -0.286 29.437 29.700 0.038 0.000 0.756 149 E HN 0.545 nan 8.360 nan 0.000 0.459 150 G N 1.173 109.983 108.800 0.015 0.000 2.442 150 G HA2 -0.269 3.691 3.960 0.000 0.000 0.219 150 G HA3 -0.269 3.691 3.960 0.000 0.000 0.219 150 G C 1.570 176.436 174.900 -0.057 0.000 1.141 150 G CA 0.485 45.589 45.100 0.006 0.000 0.763 150 G HN 0.080 nan 8.290 nan 0.000 0.554 151 Q N -0.503 119.277 119.800 -0.034 0.000 2.297 151 Q HA 0.115 4.456 4.340 0.000 0.000 0.204 151 Q C 2.441 178.406 176.000 -0.059 0.000 0.962 151 Q CA 0.345 56.125 55.803 -0.039 0.000 0.879 151 Q CB -0.253 28.475 28.738 -0.018 0.000 0.947 151 Q HN 0.486 nan 8.270 nan 0.000 0.462 152 L N 0.906 122.091 121.223 -0.063 0.000 2.007 152 L HA -0.125 4.215 4.340 0.000 0.000 0.205 152 L C 2.238 179.034 176.870 -0.124 0.000 1.073 152 L CA 1.827 56.628 54.840 -0.065 0.000 0.744 152 L CB -0.568 41.468 42.059 -0.038 0.000 0.898 152 L HN -0.020 nan 8.230 nan 0.000 0.435 153 K N 0.433 120.712 120.400 -0.202 0.000 2.034 153 K HA -0.302 4.018 4.320 0.000 0.000 0.214 153 K C 2.231 178.605 176.600 -0.378 0.000 1.051 153 K CA 2.371 58.457 56.287 -0.335 0.000 0.931 153 K CB -0.474 31.683 32.500 -0.571 0.000 0.715 153 K HN 0.284 nan 8.250 nan 0.000 0.446 154 K N -0.096 120.060 120.400 -0.408 0.000 2.020 154 K HA -0.227 4.093 4.320 0.000 0.000 0.212 154 K C 2.307 178.860 176.600 -0.078 0.000 1.050 154 K CA 2.877 59.050 56.287 -0.190 0.000 0.929 154 K CB -0.375 32.113 32.500 -0.020 0.000 0.714 154 K HN 0.220 nan 8.250 nan 0.000 0.443 155 K N -0.345 120.015 120.400 -0.067 0.000 2.076 155 K HA -0.048 4.272 4.320 0.000 0.000 0.204 155 K C 2.073 178.652 176.600 -0.035 0.000 1.051 155 K CA 1.795 58.062 56.287 -0.034 0.000 0.949 155 K CB -1.171 31.315 32.500 -0.024 0.000 0.726 155 K HN 0.622 nan 8.250 nan 0.000 0.443 156 T N -5.389 109.133 114.554 -0.052 0.000 3.001 156 T HA 0.397 4.747 4.350 0.000 0.000 0.251 156 T C 1.696 176.370 174.700 -0.043 0.000 1.040 156 T CA 1.184 63.261 62.100 -0.038 0.000 0.985 156 T CB 0.589 69.438 68.868 -0.031 0.000 1.011 156 T HN 1.367 nan 8.240 nan 0.000 0.509 157 G N 1.998 110.756 108.800 -0.071 0.000 2.195 157 G HA2 -0.216 3.744 3.960 0.000 0.000 0.246 157 G HA3 -0.216 3.744 3.960 0.000 0.000 0.246 157 G C -0.077 174.777 174.900 -0.077 0.000 0.984 157 G CA 0.400 45.458 45.100 -0.070 0.000 0.633 157 G HN 1.003 nan 8.290 nan 0.000 0.525 158 K N -0.820 119.533 120.400 -0.078 0.000 2.533 158 K HA 0.841 5.161 4.320 0.000 0.000 0.272 158 K C -0.618 175.942 176.600 -0.068 0.000 0.985 158 K CA -1.037 55.211 56.287 -0.065 0.000 0.876 158 K CB 2.018 34.499 32.500 -0.032 0.000 1.452 158 K HN 0.800 nan 8.250 nan 0.000 0.439 159 L N -1.358 119.836 121.223 -0.049 0.000 2.250 159 L HA 0.838 5.178 4.340 0.000 0.000 0.252 159 L C -1.025 175.842 176.870 -0.006 0.000 1.054 159 L CA -1.035 53.785 54.840 -0.033 0.000 0.856 159 L CB 0.605 42.639 42.059 -0.040 0.000 1.443 159 L HN 0.896 nan 8.230 nan 0.000 0.427 160 L N -2.602 118.624 121.223 0.005 0.000 2.720 160 L HA 0.666 5.006 4.340 0.000 0.000 0.261 160 L C -1.060 175.823 176.870 0.023 0.000 1.046 160 L CA -0.835 54.015 54.840 0.017 0.000 0.886 160 L CB 1.606 43.676 42.059 0.018 0.000 1.493 160 L HN 0.546 nan 8.230 nan 0.000 0.407 161 N N 1.756 120.473 118.700 0.028 0.000 2.438 161 N HA 0.382 5.122 4.740 0.000 0.000 0.267 161 N C -0.661 174.856 175.510 0.013 0.000 1.222 161 N CA 0.164 53.228 53.050 0.024 0.000 0.930 161 N CB 0.556 39.063 38.487 0.033 0.000 1.083 161 N HN 0.521 nan 8.380 nan 0.000 0.476 162 L N 0.355 121.575 121.223 -0.004 0.000 2.469 162 L HA 0.273 4.614 4.340 0.000 0.000 0.253 162 L C 1.117 177.948 176.870 -0.065 0.000 1.143 162 L CA -0.576 54.257 54.840 -0.011 0.000 0.804 162 L CB 0.702 42.762 42.059 0.002 0.000 1.214 162 L HN 0.351 nan 8.230 nan 0.000 0.476 163 S N 1.469 117.129 115.700 -0.067 0.000 2.404 163 S HA 0.300 4.770 4.470 0.000 0.000 0.309 163 S C -1.534 172.898 174.600 -0.280 0.000 1.076 163 S CA -1.596 56.520 58.200 -0.141 0.000 1.095 163 S CB 0.753 63.903 63.200 -0.083 0.000 0.972 163 S HN 0.353 nan 8.310 nan 0.000 0.484 164 P HA -0.084 nan 4.420 nan 0.000 0.222 164 P C 1.210 178.233 177.300 -0.461 0.000 1.153 164 P CA 0.622 63.350 63.100 -0.620 0.000 0.798 164 P CB 0.317 31.274 31.700 -1.239 0.000 0.796 165 Q N 1.138 120.756 119.800 -0.304 0.000 2.050 165 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 165 Q C 2.254 177.912 176.000 -0.569 0.000 0.980 165 Q CA 1.914 57.542 55.803 -0.293 0.000 0.840 165 Q CB -1.306 27.324 28.738 -0.179 0.000 0.898 165 Q HN 0.270 nan 8.270 nan 0.000 0.424 166 N N -1.109 117.057 118.700 -0.891 0.000 2.132 166 N HA -0.199 4.541 4.740 0.000 0.000 0.191 166 N C 1.492 176.780 175.510 -0.370 0.000 1.015 166 N CA 1.226 53.796 53.050 -0.799 0.000 0.864 166 N CB -0.061 38.187 38.487 -0.398 0.000 1.006 166 N HN 0.284 nan 8.380 nan 0.000 0.430 167 L N -0.029 121.005 121.223 -0.316 0.000 2.068 167 L HA -0.066 4.274 4.340 0.000 0.000 0.204 167 L C 2.413 179.246 176.870 -0.061 0.000 1.076 167 L CA 0.470 55.190 54.840 -0.200 0.000 0.753 167 L CB -0.527 41.431 42.059 -0.169 0.000 0.910 167 L HN 0.045 nan 8.230 nan 0.000 0.439 168 V N 0.332 120.107 119.914 -0.231 0.000 2.282 168 V HA -0.315 3.805 4.120 0.000 0.000 0.249 168 V C 1.964 178.070 176.094 0.020 0.000 1.057 168 V CA 2.118 64.377 62.300 -0.068 0.000 1.032 168 V CB -0.504 31.247 31.823 -0.121 0.000 0.645 168 V HN 0.453 nan 8.190 nan 0.000 0.447 169 D N -1.591 118.773 120.400 -0.059 0.000 2.249 169 D HA -0.021 4.619 4.640 0.000 0.000 0.205 169 D C 1.798 178.079 176.300 -0.032 0.000 0.962 169 D CA 1.087 55.086 54.000 -0.001 0.000 0.860 169 D CB -0.020 40.837 40.800 0.095 0.000 0.955 169 D HN 0.487 nan 8.370 nan 0.000 0.505 170 c N -0.027 118.474 118.600 -0.164 0.000 3.188 170 c HA 0.208 4.778 4.570 0.000 0.000 0.315 170 c C 0.958 174.762 174.090 -0.478 0.000 1.285 170 c CA -0.394 55.758 56.329 -0.295 0.000 1.729 170 c CB 0.410 42.672 42.510 -0.414 0.000 2.257 170 c HN -0.031 nan 8.230 nan 0.000 0.645 171 V N 2.859 122.516 119.914 -0.429 0.000 2.302 171 V HA 0.052 4.172 4.120 0.000 0.000 0.244 171 V C 1.230 177.217 176.094 -0.178 0.000 1.160 171 V CA 0.770 62.880 62.300 -0.318 0.000 1.127 171 V CB -0.217 31.467 31.823 -0.232 0.000 1.253 171 V HN 0.505 nan 8.190 nan 0.000 0.496 172 S N 3.056 118.681 115.700 -0.124 0.000 2.419 172 S HA -0.153 4.317 4.470 0.000 0.000 0.233 172 S C 1.794 176.340 174.600 -0.091 0.000 1.016 172 S CA 1.174 59.329 58.200 -0.075 0.000 0.974 172 S CB -0.014 63.166 63.200 -0.034 0.000 0.786 172 S HN 0.823 nan 8.310 nan 0.000 0.492 173 E N 1.348 121.481 120.200 -0.112 0.000 2.347 173 E HA 0.106 4.456 4.350 0.000 0.000 0.196 173 E C 0.486 176.970 176.600 -0.194 0.000 1.008 173 E CA 0.269 56.599 56.400 -0.117 0.000 0.852 173 E CB 0.002 29.647 29.700 -0.092 0.000 0.783 173 E HN 0.320 nan 8.360 nan 0.000 0.505 174 N N 0.132 118.652 118.700 -0.299 0.000 2.447 174 N HA 0.044 4.784 4.740 0.000 0.000 0.271 174 N C -0.120 175.239 175.510 -0.251 0.000 1.226 174 N CA -0.205 52.567 53.050 -0.464 0.000 0.980 174 N CB 0.714 38.624 38.487 -0.962 0.000 1.206 174 N HN -0.146 nan 8.380 nan 0.000 0.558 175 D N -0.789 119.476 120.400 -0.224 0.000 2.463 175 D HA 0.259 4.900 4.640 0.000 0.000 0.224 175 D C 1.009 177.339 176.300 0.050 0.000 1.174 175 D CA 0.075 54.030 54.000 -0.074 0.000 0.829 175 D CB -0.297 40.450 40.800 -0.088 0.000 0.993 175 D HN 0.703 nan 8.370 nan 0.000 0.497 176 G N 0.269 109.168 108.800 0.163 0.000 2.602 176 G HA2 -0.422 3.538 3.960 0.000 0.000 0.310 176 G HA3 -0.422 3.538 3.960 0.000 0.000 0.310 176 G C 1.456 176.520 174.900 0.272 0.000 1.183 176 G CA 0.433 45.681 45.100 0.248 0.000 0.979 176 G HN 0.403 nan 8.290 nan 0.000 0.545 177 c N 2.232 120.915 118.600 0.138 0.000 2.539 177 c HA 0.450 5.020 4.570 0.000 0.000 0.271 177 c C 2.500 176.653 174.090 0.105 0.000 1.412 177 c CA 0.966 57.361 56.329 0.110 0.000 1.729 177 c CB -1.076 41.469 42.510 0.059 0.000 1.739 177 c HN 1.088 nan 8.230 nan 0.000 0.570 178 G N -0.300 108.559 108.800 0.098 0.000 3.434 178 G HA2 0.491 4.451 3.960 0.000 0.000 0.258 178 G HA3 0.491 4.451 3.960 0.000 0.000 0.258 178 G C 0.596 175.520 174.900 0.039 0.000 1.128 178 G CA 0.753 45.884 45.100 0.052 0.000 0.792 178 G HN 0.816 nan 8.290 nan 0.000 0.539 179 G N -1.867 107.008 108.800 0.126 0.000 2.555 179 G HA2 0.521 4.481 3.960 0.000 0.000 0.686 179 G HA3 0.521 4.481 3.960 0.000 0.000 0.686 179 G C -0.085 174.641 174.900 -0.290 0.000 1.275 179 G CA -0.308 44.815 45.100 0.038 0.000 0.871 179 G HN 1.803 nan 8.290 nan 0.000 0.603 180 G N -1.564 106.787 108.800 -0.748 0.000 2.325 180 G HA2 0.624 4.584 3.960 0.000 0.000 0.297 180 G HA3 0.624 4.584 3.960 0.000 0.000 0.297 180 G C -1.774 172.367 174.900 -1.264 0.000 1.448 180 G CA -0.462 43.791 45.100 -1.412 0.000 0.838 180 G HN 1.303 nan 8.290 nan 0.000 0.579 181 Y N 0.468 120.307 120.300 -0.769 0.000 2.341 181 Y HA 0.497 5.047 4.550 0.000 0.000 0.337 181 Y C 1.677 177.280 175.900 -0.495 0.000 1.014 181 Y CA -0.997 56.821 58.100 -0.469 0.000 1.111 181 Y CB 1.996 40.245 38.460 -0.352 0.000 1.194 181 Y HN 0.446 nan 8.280 nan 0.000 0.462 182 M N 0.360 119.839 119.600 -0.202 0.000 2.279 182 M HA -0.157 4.323 4.480 0.000 0.000 0.264 182 M C 2.076 177.940 176.300 -0.727 0.000 1.062 182 M CA 1.886 56.901 55.300 -0.475 0.000 1.099 182 M CB -1.059 31.250 32.600 -0.486 0.000 1.394 182 M HN 0.822 nan 8.290 nan 0.000 0.426 183 T N -1.331 112.947 114.554 -0.459 0.000 2.684 183 T HA -0.155 4.196 4.350 0.000 0.000 0.267 183 T C 1.811 176.224 174.700 -0.477 0.000 1.036 183 T CA 1.717 63.424 62.100 -0.656 0.000 1.148 183 T CB -0.663 67.850 68.868 -0.592 0.000 0.863 183 T HN 0.301 nan 8.240 nan 0.000 0.436 184 N N 2.383 120.910 118.700 -0.288 0.000 2.223 184 N HA 0.063 4.803 4.740 0.000 0.000 0.185 184 N C 2.169 177.604 175.510 -0.125 0.000 1.016 184 N CA 1.443 54.389 53.050 -0.174 0.000 0.863 184 N CB -0.737 37.628 38.487 -0.204 0.000 0.983 184 N HN 0.673 nan 8.380 nan 0.000 0.429 185 A N 0.282 122.968 122.820 -0.224 0.000 1.930 185 A HA 0.015 4.335 4.320 0.000 0.000 0.215 185 A C 1.803 179.424 177.584 0.061 0.000 1.176 185 A CA 0.643 52.635 52.037 -0.076 0.000 0.632 185 A CB -0.582 18.368 19.000 -0.083 0.000 0.819 185 A HN 0.090 nan 8.150 nan 0.000 0.445 186 F N -0.060 119.892 119.950 0.004 0.000 2.146 186 F HA -0.121 4.406 4.527 0.000 0.000 0.298 186 F C 2.522 178.371 175.800 0.082 0.000 1.096 186 F CA 1.463 59.484 58.000 0.034 0.000 1.275 186 F CB -0.982 38.001 39.000 -0.029 0.000 1.008 186 F HN 0.294 nan 8.300 nan 0.000 0.480 187 Q N -0.796 119.165 119.800 0.269 0.000 2.170 187 Q HA -0.241 4.099 4.340 0.000 0.000 0.203 187 Q C 2.148 178.227 176.000 0.132 0.000 0.976 187 Q CA 1.587 57.523 55.803 0.222 0.000 0.858 187 Q CB -0.583 28.280 28.738 0.209 0.000 0.907 187 Q HN 0.537 nan 8.270 nan 0.000 0.433 188 Y N -0.687 119.636 120.300 0.037 0.000 2.163 188 Y HA -0.172 4.378 4.550 0.000 0.000 0.288 188 Y C 1.747 177.641 175.900 -0.010 0.000 1.136 188 Y CA 1.634 59.732 58.100 -0.004 0.000 1.147 188 Y CB -0.435 38.011 38.460 -0.024 0.000 0.987 188 Y HN -0.029 nan 8.280 nan 0.000 0.509 189 V N 1.584 121.373 119.914 -0.209 0.000 2.295 189 V HA -0.343 3.777 4.120 0.000 0.000 0.246 189 V C 2.539 178.485 176.094 -0.246 0.000 1.049 189 V CA 2.314 64.435 62.300 -0.300 0.000 1.024 189 V CB -1.031 30.814 31.823 0.036 0.000 0.648 189 V HN 0.534 nan 8.190 nan 0.000 0.447 190 Q N 0.785 120.532 119.800 -0.089 0.000 1.975 190 Q HA -0.314 4.026 4.340 0.000 0.000 0.205 190 Q C 2.526 178.458 176.000 -0.113 0.000 0.990 190 Q CA 3.099 58.866 55.803 -0.061 0.000 0.845 190 Q CB -0.312 28.435 28.738 0.014 0.000 0.913 190 Q HN 0.644 nan 8.270 nan 0.000 0.420 191 K N 1.022 121.354 120.400 -0.113 0.000 2.074 191 K HA -0.236 4.084 4.320 0.000 0.000 0.209 191 K C 1.463 177.940 176.600 -0.205 0.000 1.048 191 K CA 1.989 58.205 56.287 -0.118 0.000 0.926 191 K CB -1.438 31.023 32.500 -0.066 0.000 0.713 191 K HN 0.514 nan 8.250 nan 0.000 0.444 192 N N -0.052 118.398 118.700 -0.417 0.000 2.512 192 N HA -0.155 4.585 4.740 0.000 0.000 0.183 192 N C -0.130 175.172 175.510 -0.346 0.000 1.073 192 N CA 0.602 53.335 53.050 -0.529 0.000 0.911 192 N CB 0.081 37.856 38.487 -1.186 0.000 0.964 192 N HN 0.389 nan 8.380 nan 0.000 0.447 193 R N -2.043 118.319 120.500 -0.229 0.000 3.872 193 R HA -0.107 4.233 4.340 0.000 0.000 0.341 193 R C 0.428 176.690 176.300 -0.063 0.000 1.172 193 R CA 0.829 56.867 56.100 -0.104 0.000 0.901 193 R CB -2.654 27.621 30.300 -0.042 0.000 1.422 193 R HN 0.471 nan 8.270 nan 0.000 0.523 194 G N -0.601 108.116 108.800 -0.138 0.000 2.369 194 G HA2 0.334 4.294 3.960 0.000 0.000 0.307 194 G HA3 0.334 4.294 3.960 0.000 0.000 0.307 194 G C -1.399 173.478 174.900 -0.037 0.000 1.327 194 G CA -0.418 44.668 45.100 -0.023 0.000 0.963 194 G HN 0.238 nan 8.290 nan 0.000 0.590 195 I N -0.189 120.467 120.570 0.143 0.000 2.769 195 I HA 0.527 4.697 4.170 0.000 0.000 0.298 195 I C -1.005 175.279 176.117 0.279 0.000 1.128 195 I CA -1.051 60.396 61.300 0.245 0.000 1.031 195 I CB 2.035 40.134 38.000 0.165 0.000 1.235 195 I HN 0.556 nan 8.210 nan 0.000 0.423 196 D N 3.682 124.273 120.400 0.319 0.000 2.377 196 D HA 0.275 4.915 4.640 0.000 0.000 0.245 196 D C -0.142 176.228 176.300 0.117 0.000 1.196 196 D CA 0.045 54.164 54.000 0.198 0.000 0.962 196 D CB 1.376 42.312 40.800 0.228 0.000 1.127 196 D HN 0.588 nan 8.370 nan 0.000 0.471 197 S N -0.241 115.512 115.700 0.089 0.000 2.669 197 S HA 0.126 4.596 4.470 0.000 0.000 0.270 197 S C 1.071 175.710 174.600 0.066 0.000 1.225 197 S CA -0.564 57.672 58.200 0.060 0.000 0.991 197 S CB 1.861 65.090 63.200 0.049 0.000 0.987 197 S HN 0.382 nan 8.310 nan 0.000 0.552 198 E N 1.069 121.297 120.200 0.046 0.000 2.038 198 E HA -0.222 4.128 4.350 0.000 0.000 0.195 198 E C 1.482 178.131 176.600 0.081 0.000 1.000 198 E CA 2.060 58.493 56.400 0.055 0.000 0.803 198 E CB -0.723 29.004 29.700 0.045 0.000 0.750 198 E HN 0.788 nan 8.360 nan 0.000 0.448 199 D N -0.393 120.046 120.400 0.065 0.000 2.116 199 D HA -0.161 4.479 4.640 0.000 0.000 0.193 199 D C 1.765 178.101 176.300 0.061 0.000 0.998 199 D CA 2.094 56.128 54.000 0.057 0.000 0.836 199 D CB -0.511 40.313 40.800 0.040 0.000 0.951 199 D HN 0.264 nan 8.370 nan 0.000 0.449 200 A N -1.330 121.528 122.820 0.065 0.000 1.930 200 A HA -0.121 4.199 4.320 0.000 0.000 0.217 200 A C 1.107 178.748 177.584 0.096 0.000 1.175 200 A CA 0.920 52.988 52.037 0.052 0.000 0.627 200 A CB -0.398 18.625 19.000 0.038 0.000 0.815 200 A HN 0.499 nan 8.150 nan 0.000 0.443 201 Y N 0.049 120.354 120.300 0.007 0.000 2.628 201 Y HA 0.350 4.900 4.550 0.000 0.000 0.354 201 Y C -3.020 172.897 175.900 0.028 0.000 1.061 201 Y CA -3.006 55.104 58.100 0.017 0.000 1.251 201 Y CB 1.420 39.903 38.460 0.037 0.000 1.098 201 Y HN 0.111 nan 8.280 nan 0.000 0.626 202 P HA -0.012 nan 4.420 nan 0.000 0.276 202 P C -1.032 176.380 177.300 0.187 0.000 1.230 202 P CA 0.132 63.343 63.100 0.185 0.000 0.776 202 P CB 0.416 32.187 31.700 0.117 0.000 0.888 203 Y N 3.826 124.154 120.300 0.048 0.000 2.729 203 Y HA 0.042 4.592 4.550 0.000 0.000 0.331 203 Y C 1.269 177.204 175.900 0.057 0.000 1.208 203 Y CA 0.286 58.406 58.100 0.033 0.000 1.521 203 Y CB 0.232 38.727 38.460 0.058 0.000 1.233 203 Y HN 0.210 nan 8.280 nan 0.000 0.539 204 V N 2.384 121.977 119.914 -0.534 0.000 3.621 204 V HA 0.387 4.507 4.120 0.000 0.000 0.263 204 V C 1.375 177.129 176.094 -0.566 0.000 1.272 204 V CA 0.597 62.662 62.300 -0.391 0.000 1.080 204 V CB 0.088 31.806 31.823 -0.174 0.000 0.816 204 V HN 1.224 nan 8.190 nan 0.000 0.451 205 G N 0.818 108.966 108.800 -1.087 0.000 2.194 205 G HA2 -0.217 3.743 3.960 0.000 0.000 0.236 205 G HA3 -0.217 3.743 3.960 0.000 0.000 0.236 205 G C 0.045 174.800 174.900 -0.242 0.000 0.987 205 G CA 0.408 45.149 45.100 -0.597 0.000 0.635 205 G HN 1.094 nan 8.290 nan 0.000 0.520 206 Q N -0.573 119.096 119.800 -0.218 0.000 2.456 206 Q HA 0.732 5.072 4.340 0.000 0.000 0.284 206 Q C -0.744 175.216 176.000 -0.067 0.000 1.061 206 Q CA -0.976 54.770 55.803 -0.095 0.000 0.799 206 Q CB 1.654 30.351 28.738 -0.067 0.000 1.445 206 Q HN 0.248 nan 8.270 nan 0.000 0.411 207 E N 0.779 120.965 120.200 -0.023 0.000 2.354 207 E HA 0.160 4.510 4.350 0.000 0.000 0.269 207 E C -0.793 175.809 176.600 0.005 0.000 1.036 207 E CA 0.085 56.484 56.400 -0.001 0.000 0.876 207 E CB 0.767 30.478 29.700 0.018 0.000 1.009 207 E HN 0.521 nan 8.360 nan 0.000 0.416 208 E N 1.520 121.735 120.200 0.026 0.000 2.460 208 E HA 0.115 4.465 4.350 0.000 0.000 0.277 208 E C -1.240 175.392 176.600 0.053 0.000 1.010 208 E CA -0.887 55.532 56.400 0.033 0.000 0.838 208 E CB 1.497 31.217 29.700 0.034 0.000 1.448 208 E HN 0.434 nan 8.360 nan 0.000 0.462 209 S N 0.746 116.472 115.700 0.042 0.000 2.555 209 S HA -0.052 4.418 4.470 0.000 0.000 0.293 209 S C 0.403 175.057 174.600 0.089 0.000 1.248 209 S CA -0.372 57.857 58.200 0.048 0.000 1.096 209 S CB -0.457 62.758 63.200 0.025 0.000 0.881 209 S HN 0.606 nan 8.310 nan 0.000 0.498 210 c N 7.368 126.037 118.600 0.114 0.000 2.298 210 c HA 0.066 4.636 4.570 0.000 0.000 0.395 210 c C 1.028 175.220 174.090 0.169 0.000 1.526 210 c CA 0.247 56.692 56.329 0.193 0.000 1.458 210 c CB -1.659 40.941 42.510 0.150 0.000 2.506 210 c HN 0.930 nan 8.230 nan 0.000 0.604 211 M N 6.494 126.202 119.600 0.180 0.000 2.876 211 M HA 0.145 4.625 4.480 0.000 0.000 0.367 211 M C -0.385 175.865 176.300 -0.083 0.000 1.242 211 M CA -0.299 54.926 55.300 -0.124 0.000 0.889 211 M CB 0.090 32.386 32.600 -0.506 0.000 1.353 211 M HN 0.864 nan 8.290 nan 0.000 0.511 212 Y N 1.512 121.910 120.300 0.162 0.000 2.425 212 Y HA 0.202 4.752 4.550 0.000 0.000 0.331 212 Y C -0.213 175.746 175.900 0.099 0.000 1.157 212 Y CA 0.517 58.764 58.100 0.246 0.000 1.372 212 Y CB 0.505 39.147 38.460 0.303 0.000 1.253 212 Y HN 0.219 nan 8.280 nan 0.000 0.536 213 N N 7.705 125.965 118.700 -0.732 0.000 2.399 213 N HA 0.308 5.048 4.740 0.000 0.000 0.284 213 N C -2.295 172.722 175.510 -0.822 0.000 1.025 213 N CA -2.452 50.241 53.050 -0.595 0.000 0.885 213 N CB 2.100 40.414 38.487 -0.289 0.000 1.339 213 N HN 0.370 nan 8.380 nan 0.000 0.487 214 P HA -0.083 nan 4.420 nan 0.000 0.224 214 P C 0.812 178.037 177.300 -0.125 0.000 1.142 214 P CA 1.171 64.153 63.100 -0.196 0.000 0.778 214 P CB 0.333 32.040 31.700 0.011 0.000 0.764 215 T N -0.893 113.574 114.554 -0.145 0.000 2.985 215 T HA 0.026 4.376 4.350 0.000 0.000 0.266 215 T C 1.916 176.576 174.700 -0.067 0.000 1.076 215 T CA 1.359 63.412 62.100 -0.079 0.000 1.135 215 T CB -0.696 68.128 68.868 -0.073 0.000 0.890 215 T HN 0.191 nan 8.240 nan 0.000 0.480 216 G N 1.397 110.134 108.800 -0.105 0.000 2.848 216 G HA2 -0.019 3.941 3.960 0.000 0.000 0.208 216 G HA3 -0.019 3.941 3.960 0.000 0.000 0.208 216 G C 0.500 175.403 174.900 0.005 0.000 1.152 216 G CA -0.206 44.867 45.100 -0.045 0.000 0.789 216 G HN 0.423 nan 8.290 nan 0.000 0.531 217 K N 0.342 120.749 120.400 0.011 0.000 2.447 217 K HA 0.355 4.675 4.320 0.000 0.000 0.281 217 K C 0.702 177.340 176.600 0.063 0.000 1.031 217 K CA 0.500 56.837 56.287 0.084 0.000 1.019 217 K CB 0.650 33.214 32.500 0.106 0.000 0.918 217 K HN -0.027 nan 8.250 nan 0.000 0.476 218 A N 3.219 126.084 122.820 0.074 0.000 2.600 218 A HA 0.486 4.806 4.320 0.000 0.000 0.252 218 A C -0.449 177.162 177.584 0.046 0.000 1.200 218 A CA 0.252 52.319 52.037 0.050 0.000 0.981 218 A CB 0.584 19.610 19.000 0.043 0.000 1.207 218 A HN 0.756 nan 8.150 nan 0.000 0.577 219 A N -1.122 121.733 122.820 0.058 0.000 2.604 219 A HA 0.794 5.114 4.320 0.000 0.000 0.295 219 A C -0.480 177.133 177.584 0.047 0.000 1.067 219 A CA 0.203 52.269 52.037 0.047 0.000 0.683 219 A CB 0.893 19.924 19.000 0.052 0.000 1.281 219 A HN 1.028 nan 8.150 nan 0.000 0.407 220 K N -0.774 119.645 120.400 0.031 0.000 2.400 220 K HA 0.904 5.224 4.320 0.000 0.000 0.246 220 K C -0.663 175.948 176.600 0.018 0.000 0.995 220 K CA -0.197 56.102 56.287 0.021 0.000 0.840 220 K CB 1.353 33.860 32.500 0.012 0.000 1.293 220 K HN 2.219 nan 8.250 nan 0.000 0.445 221 C N 1.900 121.206 119.300 0.010 0.000 2.891 221 C HA 0.747 5.207 4.460 0.000 0.000 0.342 221 C C 0.081 175.073 174.990 0.003 0.000 1.126 221 C CA -0.405 58.621 59.018 0.014 0.000 1.322 221 C CB 1.163 28.936 27.740 0.055 0.000 1.763 221 C HN 1.058 nan 8.230 nan 0.000 0.491 222 R N 3.777 124.274 120.500 -0.005 0.000 2.600 222 R HA 0.569 4.909 4.340 0.000 0.000 0.392 222 R C 0.367 176.652 176.300 -0.025 0.000 1.032 222 R CA 0.544 56.636 56.100 -0.014 0.000 1.139 222 R CB 0.403 30.692 30.300 -0.018 0.000 1.400 222 R HN 1.411 nan 8.270 nan 0.000 0.566 223 G N 0.834 109.628 108.800 -0.010 0.000 2.352 223 G HA2 0.188 4.148 3.960 0.000 0.000 0.283 223 G HA3 0.188 4.148 3.960 0.000 0.000 0.283 223 G C -1.941 172.948 174.900 -0.019 0.000 1.308 223 G CA -0.447 44.627 45.100 -0.043 0.000 0.892 223 G HN 0.281 nan 8.290 nan 0.000 0.504 224 Y N -1.826 118.373 120.300 -0.167 0.000 2.689 224 Y HA 0.892 5.442 4.550 0.000 0.000 0.333 224 Y C -0.780 174.898 175.900 -0.370 0.000 1.208 224 Y CA -1.383 56.533 58.100 -0.307 0.000 1.055 224 Y CB 1.537 39.891 38.460 -0.177 0.000 1.304 224 Y HN 0.801 nan 8.280 nan 0.000 0.455 225 R N 1.704 121.922 120.500 -0.470 0.000 2.502 225 R HA 0.394 4.734 4.340 0.000 0.000 0.298 225 R C -1.607 174.445 176.300 -0.413 0.000 1.018 225 R CA -0.423 55.312 56.100 -0.610 0.000 0.899 225 R CB 1.535 31.234 30.300 -1.001 0.000 1.181 225 R HN 0.922 nan 8.270 nan 0.000 0.444 226 E N 4.278 124.431 120.200 -0.078 0.000 2.343 226 E HA 0.200 4.550 4.350 0.000 0.000 0.269 226 E C 0.018 176.630 176.600 0.020 0.000 1.047 226 E CA -0.699 55.712 56.400 0.020 0.000 0.874 226 E CB 1.281 31.023 29.700 0.069 0.000 1.033 226 E HN 0.353 nan 8.360 nan 0.000 0.409 227 I N 3.153 123.765 120.570 0.070 0.000 2.396 227 I HA 0.177 4.347 4.170 0.000 0.000 0.292 227 I C -2.087 174.061 176.117 0.052 0.000 0.999 227 I CA -3.020 58.336 61.300 0.094 0.000 1.310 227 I CB 0.283 38.348 38.000 0.109 0.000 1.404 227 I HN 0.192 nan 8.210 nan 0.000 0.496 228 P HA -0.012 nan 4.420 nan 0.000 0.258 228 P C 0.083 177.400 177.300 0.029 0.000 1.187 228 P CA 0.026 63.145 63.100 0.031 0.000 0.767 228 P CB 0.168 31.889 31.700 0.034 0.000 0.770 229 E N 2.897 123.107 120.200 0.017 0.000 2.820 229 E HA -0.013 4.337 4.350 0.000 0.000 0.251 229 E C 1.271 177.885 176.600 0.023 0.000 0.944 229 E CA 1.171 57.580 56.400 0.014 0.000 0.955 229 E CB -0.467 29.236 29.700 0.004 0.000 0.904 229 E HN 0.807 nan 8.360 nan 0.000 0.513 230 G N 4.237 113.054 108.800 0.027 0.000 2.199 230 G HA2 -0.306 3.654 3.960 0.000 0.000 0.254 230 G HA3 -0.306 3.654 3.960 0.000 0.000 0.254 230 G C 0.319 175.253 174.900 0.056 0.000 0.982 230 G CA 0.261 45.386 45.100 0.040 0.000 0.632 230 G HN 0.603 nan 8.290 nan 0.000 0.529 231 N N 1.549 120.281 118.700 0.054 0.000 2.719 231 N HA 0.496 5.236 4.740 0.000 0.000 0.243 231 N C 1.382 176.948 175.510 0.093 0.000 1.104 231 N CA 1.135 54.225 53.050 0.066 0.000 0.981 231 N CB 0.385 38.906 38.487 0.056 0.000 1.290 231 N HN 0.657 nan 8.380 nan 0.000 0.513 232 E N 2.917 123.194 120.200 0.130 0.000 2.209 232 E HA -0.224 4.126 4.350 0.000 0.000 0.196 232 E C 1.679 178.412 176.600 0.220 0.000 0.993 232 E CA 1.407 57.945 56.400 0.229 0.000 0.819 232 E CB -0.360 29.517 29.700 0.296 0.000 0.745 232 E HN 0.708 nan 8.360 nan 0.000 0.477 233 K N -0.467 120.006 120.400 0.122 0.000 2.002 233 K HA 0.008 4.328 4.320 0.000 0.000 0.209 233 K C 2.536 179.189 176.600 0.088 0.000 1.048 233 K CA 1.143 57.475 56.287 0.076 0.000 0.930 233 K CB -0.329 32.197 32.500 0.044 0.000 0.714 233 K HN 0.344 nan 8.250 nan 0.000 0.438 234 A N 0.954 123.828 122.820 0.090 0.000 2.019 234 A HA -0.133 4.187 4.320 0.000 0.000 0.219 234 A C 1.942 179.595 177.584 0.116 0.000 1.164 234 A CA 1.115 53.208 52.037 0.093 0.000 0.644 234 A CB -0.443 18.609 19.000 0.086 0.000 0.805 234 A HN 0.382 nan 8.150 nan 0.000 0.449 235 L N -0.223 121.076 121.223 0.128 0.000 2.156 235 L HA -0.003 4.337 4.340 0.000 0.000 0.208 235 L C 2.102 179.101 176.870 0.216 0.000 1.095 235 L CA 2.228 57.131 54.840 0.105 0.000 0.770 235 L CB -0.514 41.520 42.059 -0.042 0.000 0.914 235 L HN 0.424 nan 8.230 nan 0.000 0.439 236 K N -0.478 120.101 120.400 0.299 0.000 2.155 236 K HA -0.123 4.197 4.320 0.000 0.000 0.203 236 K C 2.068 178.741 176.600 0.121 0.000 1.052 236 K CA 1.000 57.400 56.287 0.188 0.000 0.948 236 K CB 0.049 32.492 32.500 -0.095 0.000 0.728 236 K HN 0.367 nan 8.250 nan 0.000 0.448 237 R N -0.281 120.279 120.500 0.100 0.000 2.148 237 R HA 0.010 4.350 4.340 0.000 0.000 0.223 237 R C 2.264 178.605 176.300 0.070 0.000 1.088 237 R CA 0.925 57.076 56.100 0.085 0.000 0.985 237 R CB -0.132 30.206 30.300 0.065 0.000 0.880 237 R HN 0.130 nan 8.270 nan 0.000 0.451 238 A N 0.992 123.843 122.820 0.052 0.000 1.898 238 A HA -0.018 4.302 4.320 0.000 0.000 0.214 238 A C 2.346 179.870 177.584 -0.101 0.000 1.183 238 A CA 0.719 52.690 52.037 -0.111 0.000 0.622 238 A CB -0.357 18.592 19.000 -0.085 0.000 0.824 238 A HN 0.062 nan 8.150 nan 0.000 0.444 239 V N 0.256 120.231 119.914 0.102 0.000 2.287 239 V HA -0.291 3.830 4.120 0.000 0.000 0.248 239 V C 3.020 179.309 176.094 0.326 0.000 1.053 239 V CA 2.078 64.538 62.300 0.266 0.000 1.027 239 V CB -1.366 30.772 31.823 0.525 0.000 0.646 239 V HN 0.617 nan 8.190 nan 0.000 0.447 240 A N 0.337 123.345 122.820 0.313 0.000 1.824 240 A HA -0.214 4.106 4.320 0.000 0.000 0.215 240 A C 2.328 179.994 177.584 0.137 0.000 1.209 240 A CA 1.979 54.152 52.037 0.227 0.000 0.614 240 A CB -0.580 18.552 19.000 0.219 0.000 0.852 240 A HN 0.497 nan 8.150 nan 0.000 0.447 241 R N -1.029 119.512 120.500 0.069 0.000 2.235 241 R HA 0.050 4.390 4.340 0.000 0.000 0.213 241 R C 1.616 177.903 176.300 -0.022 0.000 1.059 241 R CA 1.042 57.159 56.100 0.029 0.000 0.997 241 R CB -0.158 30.151 30.300 0.015 0.000 0.884 241 R HN 0.444 nan 8.270 nan 0.000 0.462 242 V N -1.308 118.539 119.914 -0.112 0.000 2.784 242 V HA 0.375 4.495 4.120 0.000 0.000 0.231 242 V C 1.104 177.086 176.094 -0.187 0.000 1.128 242 V CA 1.083 63.239 62.300 -0.241 0.000 1.178 242 V CB 0.484 31.879 31.823 -0.714 0.000 0.943 242 V HN 0.549 nan 8.190 nan 0.000 0.500 243 G N -0.234 108.423 108.800 -0.239 0.000 2.373 243 G HA2 0.148 4.108 3.960 0.000 0.000 0.250 243 G HA3 0.148 4.108 3.960 0.000 0.000 0.250 243 G C -3.287 171.360 174.900 -0.423 0.000 1.304 243 G CA -0.599 44.147 45.100 -0.590 0.000 0.948 243 G HN 0.142 nan 8.290 nan 0.000 0.474 244 P HA 0.436 nan 4.420 nan 0.000 0.265 244 P C -0.296 177.006 177.300 0.004 0.000 1.222 244 P CA -0.024 63.023 63.100 -0.089 0.000 0.767 244 P CB 1.216 32.893 31.700 -0.038 0.000 0.801 245 V N 3.949 123.900 119.914 0.061 0.000 2.547 245 V HA 0.237 4.358 4.120 0.000 0.000 0.299 245 V C 0.433 176.602 176.094 0.124 0.000 1.040 245 V CA -0.375 61.987 62.300 0.105 0.000 0.913 245 V CB 1.940 33.811 31.823 0.080 0.000 0.992 245 V HN 0.390 nan 8.190 nan 0.000 0.449 246 S N 3.361 119.181 115.700 0.201 0.000 2.481 246 S HA 0.492 4.962 4.470 0.000 0.000 0.276 246 S C -0.155 174.495 174.600 0.082 0.000 1.247 246 S CA -0.425 57.870 58.200 0.158 0.000 1.053 246 S CB 0.795 64.141 63.200 0.245 0.000 0.925 246 S HN 0.721 nan 8.310 nan 0.000 0.491 247 V N 0.497 120.414 119.914 0.006 0.000 3.126 247 V HA 1.071 5.191 4.120 0.000 0.000 0.314 247 V C -0.248 175.814 176.094 -0.053 0.000 1.138 247 V CA -1.238 61.038 62.300 -0.040 0.000 1.034 247 V CB 1.499 33.255 31.823 -0.112 0.000 1.075 247 V HN 0.852 nan 8.190 nan 0.000 0.442 248 A N 1.609 124.397 122.820 -0.053 0.000 2.469 248 A HA 1.027 5.347 4.320 0.000 0.000 0.299 248 A C -0.710 176.839 177.584 -0.059 0.000 1.098 248 A CA -0.505 51.496 52.037 -0.061 0.000 0.737 248 A CB 1.727 20.712 19.000 -0.026 0.000 1.312 248 A HN 2.001 nan 8.150 nan 0.000 0.414 249 I N -2.203 118.325 120.570 -0.070 0.000 3.093 249 I HA 0.488 4.658 4.170 0.000 0.000 0.308 249 I C -1.362 174.691 176.117 -0.106 0.000 1.303 249 I CA -0.897 60.354 61.300 -0.082 0.000 0.975 249 I CB 2.098 40.031 38.000 -0.112 0.000 1.286 249 I HN 0.472 nan 8.210 nan 0.000 0.459 250 D N 2.900 123.234 120.400 -0.111 0.000 2.342 250 D HA 0.423 5.063 4.640 0.000 0.000 0.260 250 D C 0.369 176.466 176.300 -0.338 0.000 1.278 250 D CA 0.233 54.147 54.000 -0.144 0.000 0.910 250 D CB 1.542 42.299 40.800 -0.072 0.000 1.079 250 D HN 0.746 nan 8.370 nan 0.000 0.496 251 A N 2.836 125.396 122.820 -0.434 0.000 2.538 251 A HA 0.069 4.389 4.320 0.000 0.000 0.269 251 A C 1.633 178.983 177.584 -0.390 0.000 1.231 251 A CA 0.141 51.659 52.037 -0.864 0.000 0.948 251 A CB -0.018 18.368 19.000 -1.023 0.000 1.110 251 A HN 0.476 nan 8.150 nan 0.000 0.529 252 S N -0.281 115.305 115.700 -0.190 0.000 2.489 252 S HA 0.187 4.657 4.470 0.000 0.000 0.228 252 S C 0.644 175.237 174.600 -0.013 0.000 0.995 252 S CA -0.065 58.094 58.200 -0.067 0.000 0.934 252 S CB -0.600 62.573 63.200 -0.045 0.000 0.771 252 S HN 0.412 nan 8.310 nan 0.000 0.522 253 L N 2.254 123.478 121.223 0.001 0.000 2.426 253 L HA 0.184 4.524 4.340 0.000 0.000 0.271 253 L C 1.732 178.661 176.870 0.099 0.000 1.169 253 L CA -0.369 54.514 54.840 0.072 0.000 0.836 253 L CB 0.401 42.537 42.059 0.129 0.000 1.112 253 L HN 0.167 nan 8.230 nan 0.000 0.465 254 T N -0.622 113.970 114.554 0.063 0.000 2.720 254 T HA -0.196 4.155 4.350 0.000 0.000 0.268 254 T C 1.933 176.449 174.700 -0.308 0.000 1.037 254 T CA 1.716 63.828 62.100 0.020 0.000 1.144 254 T CB -0.204 68.738 68.868 0.123 0.000 0.864 254 T HN 0.853 nan 8.240 nan 0.000 0.444 255 S N 1.608 117.118 115.700 -0.317 0.000 2.387 255 S HA -0.174 4.296 4.470 0.000 0.000 0.230 255 S C 1.761 176.168 174.600 -0.321 0.000 1.035 255 S CA 1.064 58.858 58.200 -0.677 0.000 1.014 255 S CB -1.022 62.187 63.200 0.014 0.000 0.836 255 S HN 0.483 nan 8.310 nan 0.000 0.466 256 F N 2.858 122.760 119.950 -0.081 0.000 2.146 256 F HA -0.071 4.456 4.527 0.000 0.000 0.298 256 F C 2.750 178.649 175.800 0.165 0.000 1.096 256 F CA 1.478 59.377 58.000 -0.168 0.000 1.275 256 F CB -0.300 38.565 39.000 -0.225 0.000 1.008 256 F HN 0.099 nan 8.300 nan 0.000 0.480 257 Q N 0.212 120.224 119.800 0.353 0.000 2.061 257 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 257 Q C 2.041 178.283 176.000 0.404 0.000 0.984 257 Q CA 2.003 58.113 55.803 0.511 0.000 0.846 257 Q CB -1.196 27.719 28.738 0.295 0.000 0.902 257 Q HN 0.668 nan 8.270 nan 0.000 0.421 258 F N -1.359 118.742 119.950 0.253 0.000 2.773 258 F HA 0.199 4.726 4.527 0.000 0.000 0.304 258 F C 0.446 176.226 175.800 -0.034 0.000 1.129 258 F CA -1.673 56.377 58.000 0.082 0.000 1.378 258 F CB -1.282 37.760 39.000 0.069 0.000 1.095 258 F HN -0.125 nan 8.300 nan 0.000 0.565 259 Y N 2.675 122.933 120.300 -0.071 0.000 2.895 259 Y HA 0.129 4.679 4.550 0.000 0.000 0.334 259 Y C 1.463 177.191 175.900 -0.287 0.000 1.261 259 Y CA 0.263 58.260 58.100 -0.170 0.000 1.560 259 Y CB 0.817 38.983 38.460 -0.489 0.000 1.253 259 Y HN 0.300 nan 8.280 nan 0.000 0.582 260 S N 3.715 118.725 115.700 -1.150 0.000 3.325 260 S HA 0.259 4.729 4.470 0.000 0.000 0.254 260 S C -0.331 173.708 174.600 -0.935 0.000 1.084 260 S CA 0.116 57.806 58.200 -0.850 0.000 0.786 260 S CB 0.153 63.117 63.200 -0.392 0.000 0.849 260 S HN 0.684 nan 8.310 nan 0.000 0.483 261 K N 0.233 120.123 120.400 -0.850 0.000 2.512 261 K HA 0.677 4.997 4.320 0.000 0.000 0.263 261 K C 0.274 176.771 176.600 -0.172 0.000 0.966 261 K CA -0.508 55.550 56.287 -0.382 0.000 0.851 261 K CB 1.318 33.706 32.500 -0.186 0.000 1.395 261 K HN 0.869 nan 8.250 nan 0.000 0.440 262 G N -0.085 108.746 108.800 0.053 0.000 2.587 262 G HA2 -0.147 3.813 3.960 0.000 0.000 0.212 262 G HA3 -0.147 3.813 3.960 0.000 0.000 0.212 262 G C -1.332 173.746 174.900 0.296 0.000 1.327 262 G CA -0.405 44.785 45.100 0.149 0.000 0.898 262 G HN 0.692 nan 8.290 nan 0.000 0.551 263 V N 0.855 120.928 119.914 0.265 0.000 2.313 263 V HA 0.443 4.563 4.120 0.000 0.000 0.278 263 V C 0.013 176.302 176.094 0.325 0.000 1.017 263 V CA -0.465 62.000 62.300 0.274 0.000 0.823 263 V CB 1.026 32.983 31.823 0.224 0.000 1.010 263 V HN 0.867 nan 8.190 nan 0.000 0.443 264 Y N 6.049 126.486 120.300 0.228 0.000 2.569 264 Y HA 0.339 4.889 4.550 0.000 0.000 0.332 264 Y C -0.752 175.314 175.900 0.276 0.000 1.120 264 Y CA 0.177 58.409 58.100 0.220 0.000 1.416 264 Y CB 0.149 38.627 38.460 0.031 0.000 1.210 264 Y HN 0.641 nan 8.280 nan 0.000 0.528 265 Y N 6.424 126.493 120.300 -0.385 0.000 2.401 265 Y HA 0.356 4.906 4.550 0.000 0.000 0.330 265 Y C -1.871 173.781 175.900 -0.413 0.000 1.071 265 Y CA -1.188 56.731 58.100 -0.301 0.000 1.049 265 Y CB 1.158 39.577 38.460 -0.068 0.000 1.239 265 Y HN 0.679 nan 8.280 nan 0.000 0.437 266 D N 4.839 124.526 120.400 -1.187 0.000 2.855 266 D HA 0.200 4.840 4.640 0.000 0.000 0.241 266 D C 0.043 175.918 176.300 -0.708 0.000 1.277 266 D CA -0.267 53.294 54.000 -0.731 0.000 0.918 266 D CB 1.789 42.332 40.800 -0.427 0.000 1.462 266 D HN 0.868 nan 8.370 nan 0.000 0.559 267 E N 0.787 120.718 120.200 -0.448 0.000 2.267 267 E HA -0.102 4.248 4.350 0.000 0.000 0.197 267 E C 1.188 177.732 176.600 -0.093 0.000 0.998 267 E CA 0.936 57.228 56.400 -0.181 0.000 0.830 267 E CB 0.235 29.939 29.700 0.007 0.000 0.751 267 E HN 0.221 nan 8.360 nan 0.000 0.491 268 S N -0.030 115.619 115.700 -0.086 0.000 2.603 268 S HA 0.015 4.485 4.470 0.000 0.000 0.220 268 S C 0.476 175.060 174.600 -0.026 0.000 0.967 268 S CA -0.287 57.894 58.200 -0.032 0.000 0.920 268 S CB -0.009 63.185 63.200 -0.009 0.000 0.773 268 S HN 0.293 nan 8.310 nan 0.000 0.529 269 c N 3.870 122.437 118.600 -0.055 0.000 2.627 269 c HA 0.262 4.832 4.570 0.000 0.000 0.404 269 c C 0.611 174.702 174.090 0.002 0.000 1.340 269 c CA -0.717 55.604 56.329 -0.012 0.000 1.758 269 c CB -1.333 41.179 42.510 0.002 0.000 2.501 269 c HN 0.410 nan 8.230 nan 0.000 0.588 270 N N 2.179 120.883 118.700 0.006 0.000 2.462 270 N HA 0.150 4.890 4.740 0.000 0.000 0.242 270 N C 0.995 176.513 175.510 0.014 0.000 1.010 270 N CA -0.008 53.048 53.050 0.011 0.000 0.939 270 N CB 1.214 39.705 38.487 0.007 0.000 1.127 270 N HN 0.719 nan 8.380 nan 0.000 0.509 271 S N 1.636 117.352 115.700 0.026 0.000 2.547 271 S HA -0.049 4.421 4.470 0.000 0.000 0.235 271 S C 0.446 175.058 174.600 0.019 0.000 0.980 271 S CA 0.591 58.808 58.200 0.028 0.000 0.941 271 S CB 0.087 63.313 63.200 0.044 0.000 0.763 271 S HN 0.540 nan 8.310 nan 0.000 0.532 272 D N 1.328 121.737 120.400 0.016 0.000 2.369 272 D HA 0.107 4.747 4.640 0.000 0.000 0.211 272 D C 0.149 176.454 176.300 0.008 0.000 1.077 272 D CA 0.163 54.171 54.000 0.013 0.000 0.842 272 D CB -0.147 40.661 40.800 0.013 0.000 0.947 272 D HN 0.421 nan 8.370 nan 0.000 0.509 273 N N 1.372 120.074 118.700 0.003 0.000 3.228 273 N HA 0.105 4.845 4.740 0.000 0.000 0.289 273 N C -0.718 174.786 175.510 -0.011 0.000 1.419 273 N CA -0.137 52.911 53.050 -0.003 0.000 1.088 273 N CB -0.170 38.313 38.487 -0.007 0.000 1.357 273 N HN -0.026 nan 8.380 nan 0.000 0.504 274 L N 1.664 122.885 121.223 -0.002 0.000 2.367 274 L HA 0.252 4.592 4.340 0.000 0.000 0.275 274 L C 0.491 177.357 176.870 -0.008 0.000 1.129 274 L CA -0.231 54.605 54.840 -0.006 0.000 0.839 274 L CB 0.568 42.635 42.059 0.013 0.000 1.133 274 L HN 0.553 nan 8.230 nan 0.000 0.453 275 N N 0.093 118.784 118.700 -0.015 0.000 2.036 275 N HA 0.065 4.805 4.740 0.000 0.000 0.224 275 N C -0.486 175.061 175.510 0.061 0.000 1.381 275 N CA -0.527 52.525 53.050 0.003 0.000 0.746 275 N CB 0.139 38.624 38.487 -0.003 0.000 1.213 275 N HN 0.624 nan 8.380 nan 0.000 0.524 276 H N 0.234 119.241 119.070 -0.106 0.000 3.087 276 H HA 0.750 5.306 4.556 0.000 0.000 0.348 276 H C -1.565 173.685 175.328 -0.131 0.000 1.092 276 H CA -0.441 55.532 56.048 -0.125 0.000 1.285 276 H CB 1.641 31.273 29.762 -0.217 0.000 1.875 276 H HN 0.334 nan 8.280 nan 0.000 0.512 277 A N 3.850 126.330 122.820 -0.565 0.000 2.306 277 A HA 0.729 5.049 4.320 0.000 0.000 0.314 277 A C -0.280 177.031 177.584 -0.456 0.000 1.164 277 A CA 0.260 52.082 52.037 -0.359 0.000 0.822 277 A CB 0.258 19.142 19.000 -0.194 0.000 1.130 277 A HN 0.860 nan 8.150 nan 0.000 0.496 278 V N -0.093 119.687 119.914 -0.224 0.000 3.109 278 V HA 0.902 5.022 4.120 0.000 0.000 0.311 278 V C -1.294 174.761 176.094 -0.065 0.000 1.389 278 V CA -0.821 61.380 62.300 -0.165 0.000 1.034 278 V CB 1.302 33.054 31.823 -0.119 0.000 1.105 278 V HN 1.176 nan 8.190 nan 0.000 0.477 279 L N 0.939 122.150 121.223 -0.020 0.000 2.470 279 L HA 0.918 5.258 4.340 0.000 0.000 0.268 279 L C -0.231 176.696 176.870 0.096 0.000 0.964 279 L CA -0.115 54.752 54.840 0.044 0.000 0.839 279 L CB 1.499 43.597 42.059 0.065 0.000 1.276 279 L HN 1.238 nan 8.230 nan 0.000 0.403 280 A N 4.321 127.197 122.820 0.093 0.000 2.294 280 A HA 0.540 4.860 4.320 0.000 0.000 0.316 280 A C 0.543 178.264 177.584 0.228 0.000 1.359 280 A CA 0.059 52.190 52.037 0.158 0.000 0.956 280 A CB 0.285 19.314 19.000 0.049 0.000 1.155 280 A HN 1.253 nan 8.150 nan 0.000 0.544 281 V N 0.737 120.820 119.914 0.282 0.000 3.271 281 V HA 0.659 4.779 4.120 0.000 0.000 0.327 281 V C 0.546 176.848 176.094 0.346 0.000 1.389 281 V CA 0.463 62.957 62.300 0.323 0.000 1.156 281 V CB -0.926 31.073 31.823 0.294 0.000 1.103 281 V HN 1.625 nan 8.190 nan 0.000 0.453 282 G N 0.016 109.011 108.800 0.324 0.000 2.341 282 G HA2 0.471 4.431 3.960 0.000 0.000 0.293 282 G HA3 0.471 4.431 3.960 0.000 0.000 0.293 282 G C -1.576 173.533 174.900 0.347 0.000 1.298 282 G CA -0.115 45.066 45.100 0.134 0.000 0.868 282 G HN 1.389 nan 8.290 nan 0.000 0.540 283 Y N -2.118 118.282 120.300 0.167 0.000 2.565 283 Y HA 0.845 5.395 4.550 0.000 0.000 0.330 283 Y C 0.164 176.027 175.900 -0.061 0.000 1.150 283 Y CA -0.531 57.625 58.100 0.094 0.000 1.055 283 Y CB 1.058 39.448 38.460 -0.117 0.000 1.337 283 Y HN 1.800 nan 8.280 nan 0.000 0.457 284 G N 1.337 110.067 108.800 -0.117 0.000 2.772 284 G HA2 0.607 4.567 3.960 0.000 0.000 0.284 284 G HA3 0.607 4.567 3.960 0.000 0.000 0.284 284 G C -2.145 172.221 174.900 -0.891 0.000 1.217 284 G CA -0.617 44.247 45.100 -0.393 0.000 0.831 284 G HN 1.101 nan 8.290 nan 0.000 0.523 285 I N 0.198 120.406 120.570 -0.604 0.000 2.548 285 I HA 0.543 4.713 4.170 0.000 0.000 0.287 285 I C -1.214 174.842 176.117 -0.103 0.000 1.103 285 I CA -0.548 60.532 61.300 -0.366 0.000 1.049 285 I CB 2.111 39.998 38.000 -0.189 0.000 1.232 285 I HN 0.494 nan 8.210 nan 0.000 0.429 286 Q N 6.613 126.435 119.800 0.036 0.000 2.333 286 Q HA 0.404 4.744 4.340 0.000 0.000 0.267 286 Q C -0.581 175.453 176.000 0.057 0.000 1.012 286 Q CA -0.786 55.086 55.803 0.115 0.000 0.824 286 Q CB 1.705 30.571 28.738 0.215 0.000 1.290 286 Q HN 0.589 nan 8.270 nan 0.000 0.449 287 K N 2.338 122.758 120.400 0.034 0.000 3.264 287 K HA -0.319 4.001 4.320 0.000 0.000 0.267 287 K C 0.616 177.222 176.600 0.009 0.000 0.886 287 K CA 0.625 56.924 56.287 0.020 0.000 0.665 287 K CB -1.866 30.651 32.500 0.027 0.000 1.447 287 K HN 1.145 nan 8.250 nan 0.000 0.464 288 G N -0.268 108.527 108.800 -0.008 0.000 2.234 288 G HA2 -0.353 3.607 3.960 0.000 0.000 0.260 288 G HA3 -0.353 3.607 3.960 0.000 0.000 0.260 288 G C -0.166 174.715 174.900 -0.032 0.000 0.987 288 G CA 0.521 45.607 45.100 -0.024 0.000 0.625 288 G HN 0.574 nan 8.290 nan 0.000 0.532 289 N N 1.261 119.954 118.700 -0.011 0.000 2.439 289 N HA 0.460 5.200 4.740 0.000 0.000 0.249 289 N C 0.056 175.545 175.510 -0.035 0.000 1.003 289 N CA -0.541 52.503 53.050 -0.011 0.000 0.942 289 N CB 1.004 39.514 38.487 0.038 0.000 1.115 289 N HN 0.292 nan 8.380 nan 0.000 0.505 290 K N 2.706 123.042 120.400 -0.106 0.000 2.469 290 K HA 0.018 4.338 4.320 0.000 0.000 0.274 290 K C -0.054 176.466 176.600 -0.133 0.000 0.983 290 K CA 0.317 56.477 56.287 -0.211 0.000 0.974 290 K CB 0.165 32.524 32.500 -0.234 0.000 0.913 290 K HN 0.720 nan 8.250 nan 0.000 0.493 291 H N -0.477 118.483 119.070 -0.182 0.000 3.037 291 H HA 0.267 4.823 4.556 0.000 0.000 0.355 291 H C -1.540 173.672 175.328 -0.194 0.000 1.263 291 H CA -1.209 54.762 56.048 -0.129 0.000 1.129 291 H CB 0.714 30.493 29.762 0.029 0.000 1.861 291 H HN 0.555 nan 8.280 nan 0.000 0.546 292 W N 1.947 123.474 121.300 0.378 0.000 2.469 292 W HA 0.525 5.186 4.660 0.000 0.000 0.320 292 W C -0.177 176.476 176.519 0.223 0.000 1.086 292 W CA -0.928 56.597 57.345 0.300 0.000 1.211 292 W CB 1.585 31.171 29.460 0.209 0.000 1.298 292 W HN 0.326 nan 8.180 nan 0.000 0.525 293 I N 5.767 126.624 120.570 0.478 0.000 2.297 293 I HA 0.217 4.387 4.170 0.000 0.000 0.291 293 I C -0.376 175.927 176.117 0.310 0.000 1.033 293 I CA -0.615 60.845 61.300 0.267 0.000 1.253 293 I CB 0.210 38.313 38.000 0.173 0.000 1.396 293 I HN 0.123 nan 8.210 nan 0.000 0.476 294 I N 6.665 127.404 120.570 0.283 0.000 2.389 294 I HA 0.283 4.453 4.170 0.000 0.000 0.288 294 I C 0.052 176.319 176.117 0.250 0.000 0.999 294 I CA -0.700 60.737 61.300 0.228 0.000 1.129 294 I CB 1.588 39.674 38.000 0.144 0.000 1.288 294 I HN 0.577 nan 8.210 nan 0.000 0.444 295 K N 5.474 125.977 120.400 0.171 0.000 2.248 295 K HA 0.262 4.582 4.320 0.000 0.000 0.281 295 K C -0.220 176.254 176.600 -0.211 0.000 1.054 295 K CA -0.318 55.886 56.287 -0.138 0.000 0.903 295 K CB 0.962 33.461 32.500 -0.001 0.000 1.077 295 K HN 0.515 nan 8.250 nan 0.000 0.474 296 N N 0.864 119.356 118.700 -0.348 0.000 2.604 296 N HA 0.233 4.973 4.740 0.000 0.000 0.297 296 N C -0.726 174.518 175.510 -0.444 0.000 1.266 296 N CA -0.506 52.265 53.050 -0.465 0.000 0.961 296 N CB 1.505 39.522 38.487 -0.784 0.000 1.166 296 N HN 0.557 nan 8.380 nan 0.000 0.601 297 S N -0.677 114.696 115.700 -0.545 0.000 2.901 297 S HA 0.263 4.734 4.470 0.000 0.000 0.248 297 S C -0.520 173.913 174.600 -0.277 0.000 1.021 297 S CA -0.663 57.247 58.200 -0.483 0.000 1.090 297 S CB -0.571 62.248 63.200 -0.636 0.000 1.039 297 S HN 0.527 nan 8.310 nan 0.000 0.514 298 W N 2.215 123.319 121.300 -0.326 0.000 3.223 298 W HA 0.626 5.286 4.660 0.000 0.000 0.389 298 W C 1.157 177.614 176.519 -0.103 0.000 1.118 298 W CA -0.188 57.005 57.345 -0.252 0.000 1.902 298 W CB -0.338 28.904 29.460 -0.364 0.000 1.094 298 W HN 0.793 nan 8.180 nan 0.000 0.666 299 G N 1.377 110.223 108.800 0.077 0.000 2.612 299 G HA2 -0.225 3.736 3.960 0.000 0.000 0.686 299 G HA3 -0.225 3.736 3.960 0.000 0.000 0.686 299 G C 0.619 175.589 174.900 0.118 0.000 1.274 299 G CA -0.187 44.960 45.100 0.078 0.000 0.849 299 G HN 0.263 nan 8.290 nan 0.000 0.595 300 E N -0.591 119.666 120.200 0.094 0.000 2.478 300 E HA 0.076 4.426 4.350 0.000 0.000 0.194 300 E C 1.790 178.460 176.600 0.117 0.000 1.045 300 E CA 1.039 57.499 56.400 0.101 0.000 0.868 300 E CB -0.314 29.439 29.700 0.088 0.000 0.885 300 E HN 0.891 nan 8.360 nan 0.000 0.505 301 N N 1.681 120.457 118.700 0.127 0.000 2.173 301 N HA -0.102 4.638 4.740 0.000 0.000 0.184 301 N C 0.599 176.175 175.510 0.110 0.000 1.025 301 N CA 0.646 53.756 53.050 0.100 0.000 0.852 301 N CB -0.822 37.721 38.487 0.092 0.000 0.998 301 N HN 0.381 nan 8.380 nan 0.000 0.427 302 W N 1.549 122.895 121.300 0.077 0.000 2.480 302 W HA 0.285 4.945 4.660 0.000 0.000 0.337 302 W C 1.347 177.922 176.519 0.094 0.000 1.201 302 W CA 1.821 59.236 57.345 0.115 0.000 1.309 302 W CB -0.302 29.282 29.460 0.207 0.000 1.168 302 W HN 0.959 nan 8.180 nan 0.000 0.566 303 G N 3.722 111.727 108.800 -1.326 0.000 2.574 303 G HA2 -0.390 3.571 3.960 0.000 0.000 0.286 303 G HA3 -0.390 3.571 3.960 0.000 0.000 0.286 303 G C -0.227 174.434 174.900 -0.398 0.000 1.212 303 G CA 0.465 44.860 45.100 -1.174 0.000 0.979 303 G HN 1.010 nan 8.290 nan 0.000 0.557 304 N N 1.404 120.038 118.700 -0.110 0.000 2.546 304 N HA 0.407 5.147 4.740 0.000 0.000 0.238 304 N C 0.461 176.066 175.510 0.159 0.000 0.984 304 N CA 0.143 53.203 53.050 0.018 0.000 0.935 304 N CB 0.223 38.763 38.487 0.088 0.000 1.122 304 N HN 0.711 nan 8.380 nan 0.000 0.510 305 K N 2.250 122.722 120.400 0.120 0.000 3.048 305 K HA -0.239 4.081 4.320 0.000 0.000 0.274 305 K C 0.653 177.405 176.600 0.254 0.000 1.098 305 K CA 1.007 57.409 56.287 0.191 0.000 0.807 305 K CB -1.444 31.184 32.500 0.213 0.000 1.217 305 K HN 0.906 nan 8.250 nan 0.000 0.477 306 G N -1.895 107.016 108.800 0.186 0.000 2.159 306 G HA2 -0.306 3.654 3.960 0.000 0.000 0.227 306 G HA3 -0.306 3.654 3.960 0.000 0.000 0.227 306 G C -0.272 174.608 174.900 -0.034 0.000 0.986 306 G CA 0.241 45.409 45.100 0.113 0.000 0.651 306 G HN 0.275 nan 8.290 nan 0.000 0.523 307 Y N -0.762 119.656 120.300 0.197 0.000 2.549 307 Y HA 0.810 5.360 4.550 0.000 0.000 0.339 307 Y C 0.341 176.297 175.900 0.094 0.000 1.053 307 Y CA -1.056 57.140 58.100 0.161 0.000 1.105 307 Y CB 2.010 40.524 38.460 0.089 0.000 1.258 307 Y HN 0.236 nan 8.280 nan 0.000 0.478 308 I N 2.614 123.267 120.570 0.138 0.000 2.607 308 I HA 0.393 4.563 4.170 0.000 0.000 0.290 308 I C -1.811 174.200 176.117 -0.176 0.000 1.129 308 I CA -0.774 60.301 61.300 -0.375 0.000 1.042 308 I CB 1.238 38.787 38.000 -0.752 0.000 1.242 308 I HN 0.492 nan 8.210 nan 0.000 0.421 309 L N 7.619 128.744 121.223 -0.163 0.000 2.281 309 L HA 0.468 4.808 4.340 0.000 0.000 0.285 309 L C -0.376 176.540 176.870 0.076 0.000 1.074 309 L CA -0.187 54.624 54.840 -0.048 0.000 0.817 309 L CB 0.882 42.836 42.059 -0.175 0.000 1.168 309 L HN 0.501 nan 8.230 nan 0.000 0.434 310 M N 3.010 122.751 119.600 0.234 0.000 2.227 310 M HA 0.465 4.945 4.480 0.000 0.000 0.335 310 M C 0.321 176.876 176.300 0.425 0.000 1.053 310 M CA -0.639 54.883 55.300 0.370 0.000 0.973 310 M CB 1.915 34.751 32.600 0.395 0.000 1.623 310 M HN 0.707 nan 8.290 nan 0.000 0.434 311 A N 3.521 126.574 122.820 0.390 0.000 2.622 311 A HA -0.004 4.316 4.320 0.000 0.000 0.235 311 A C 0.073 177.816 177.584 0.266 0.000 1.013 311 A CA 0.823 53.036 52.037 0.294 0.000 0.765 311 A CB 0.009 19.214 19.000 0.341 0.000 0.921 311 A HN 0.935 nan 8.150 nan 0.000 0.506 312 R N 2.064 122.568 120.500 0.007 0.000 2.778 312 R HA 0.401 4.741 4.340 0.000 0.000 0.277 312 R C -0.187 176.070 176.300 -0.071 0.000 0.977 312 R CA -0.543 55.459 56.100 -0.163 0.000 0.950 312 R CB 0.601 30.374 30.300 -0.878 0.000 1.165 312 R HN 0.826 nan 8.270 nan 0.000 0.474 313 N N 1.801 120.509 118.700 0.015 0.000 2.716 313 N HA -0.187 4.554 4.740 0.000 0.000 0.250 313 N C -1.255 174.267 175.510 0.020 0.000 1.033 313 N CA 1.124 54.181 53.050 0.013 0.000 0.727 313 N CB -0.705 37.743 38.487 -0.065 0.000 0.950 313 N HN 0.599 nan 8.380 nan 0.000 0.541 314 K N 0.284 120.730 120.400 0.077 0.000 3.237 314 K HA 0.186 4.506 4.320 0.000 0.000 0.197 314 K C 0.055 176.735 176.600 0.133 0.000 1.133 314 K CA -0.472 55.852 56.287 0.062 0.000 0.944 314 K CB 0.261 32.775 32.500 0.023 0.000 0.952 314 K HN 0.178 nan 8.250 nan 0.000 0.515 315 N N 2.048 120.814 118.700 0.110 0.000 2.783 315 N HA -0.222 4.518 4.740 0.000 0.000 0.247 315 N C -0.880 174.710 175.510 0.135 0.000 1.089 315 N CA 0.985 54.100 53.050 0.108 0.000 0.690 315 N CB -1.414 37.134 38.487 0.101 0.000 0.991 315 N HN 0.645 nan 8.380 nan 0.000 0.552 316 N N -2.079 116.717 118.700 0.160 0.000 2.727 316 N HA -0.206 4.534 4.740 0.000 0.000 0.251 316 N C -0.286 175.327 175.510 0.172 0.000 1.040 316 N CA 1.161 54.311 53.050 0.166 0.000 0.712 316 N CB -1.193 37.362 38.487 0.113 0.000 0.912 316 N HN 0.747 nan 8.380 nan 0.000 0.545 317 A N 0.550 123.510 122.820 0.234 0.000 2.546 317 A HA 0.360 4.680 4.320 0.000 0.000 0.243 317 A C 1.847 179.549 177.584 0.196 0.000 1.063 317 A CA 0.503 52.688 52.037 0.246 0.000 0.757 317 A CB -0.144 19.082 19.000 0.376 0.000 0.991 317 A HN 1.350 nan 8.150 nan 0.000 0.503 318 c N 0.552 119.233 118.600 0.135 0.000 4.301 318 c HA -0.188 4.382 4.570 0.000 0.000 0.284 318 c C 1.721 175.843 174.090 0.053 0.000 1.517 318 c CA 1.003 57.385 56.329 0.089 0.000 1.925 318 c CB -2.192 40.392 42.510 0.123 0.000 1.531 318 c HN 2.859 nan 8.230 nan 0.000 0.756 319 G N -0.604 108.235 108.800 0.065 0.000 2.176 319 G HA2 -0.282 3.678 3.960 0.000 0.000 0.252 319 G HA3 -0.282 3.678 3.960 0.000 0.000 0.252 319 G C 0.452 175.360 174.900 0.013 0.000 1.024 319 G CA 0.462 45.585 45.100 0.038 0.000 0.755 319 G HN 1.054 nan 8.290 nan 0.000 0.507 320 I N 0.459 121.043 120.570 0.024 0.000 2.315 320 I HA 0.024 4.194 4.170 0.000 0.000 0.251 320 I C 2.400 178.435 176.117 -0.138 0.000 1.125 320 I CA 2.792 64.051 61.300 -0.069 0.000 1.392 320 I CB -0.104 37.849 38.000 -0.078 0.000 1.065 320 I HN 0.711 nan 8.210 nan 0.000 0.424 321 A N -0.800 121.983 122.820 -0.061 0.000 2.423 321 A HA 0.221 4.541 4.320 0.000 0.000 0.246 321 A C 1.533 179.109 177.584 -0.014 0.000 1.278 321 A CA -0.007 51.997 52.037 -0.055 0.000 0.903 321 A CB -0.634 18.366 19.000 -0.000 0.000 0.997 321 A HN 0.405 nan 8.150 nan 0.000 0.510 322 N N -0.586 118.109 118.700 -0.008 0.000 2.416 322 N HA 0.071 4.811 4.740 0.000 0.000 0.177 322 N C 0.222 175.728 175.510 -0.006 0.000 1.036 322 N CA 0.742 53.792 53.050 0.001 0.000 0.901 322 N CB 0.256 38.747 38.487 0.007 0.000 0.976 322 N HN 0.371 nan 8.380 nan 0.000 0.444 323 L N -0.167 121.051 121.223 -0.009 0.000 2.980 323 L HA 0.518 4.858 4.340 0.000 0.000 0.314 323 L C -0.922 175.952 176.870 0.007 0.000 1.303 323 L CA -0.378 54.459 54.840 -0.005 0.000 0.785 323 L CB 0.170 42.236 42.059 0.012 0.000 1.190 323 L HN -0.138 nan 8.230 nan 0.000 0.567 324 A N 0.414 123.242 122.820 0.013 0.000 2.290 324 A HA 0.863 5.183 4.320 0.000 0.000 0.310 324 A C 0.099 177.748 177.584 0.109 0.000 1.202 324 A CA 0.368 52.431 52.037 0.043 0.000 0.837 324 A CB 0.671 19.674 19.000 0.004 0.000 1.139 324 A HN 0.567 nan 8.150 nan 0.000 0.509 325 S N 0.809 116.617 115.700 0.180 0.000 2.656 325 S HA 0.914 5.384 4.470 0.000 0.000 0.273 325 S C -0.781 174.033 174.600 0.357 0.000 1.168 325 S CA -0.575 57.752 58.200 0.212 0.000 0.817 325 S CB 1.245 64.560 63.200 0.193 0.000 1.146 325 S HN 1.776 nan 8.310 nan 0.000 0.475 326 F N -2.057 117.941 119.950 0.080 0.000 2.678 326 F HA 0.868 5.395 4.527 0.000 0.000 0.308 326 F C -3.340 172.210 175.800 -0.417 0.000 1.118 326 F CA -2.107 55.798 58.000 -0.158 0.000 0.959 326 F CB 1.040 39.996 39.000 -0.074 0.000 1.305 326 F HN 0.494 nan 8.300 nan 0.000 0.443 327 P HA 0.252 nan 4.420 nan 0.000 0.281 327 P C -1.483 175.771 177.300 -0.076 0.000 1.249 327 P CA -0.523 62.250 63.100 -0.546 0.000 0.810 327 P CB 1.488 32.745 31.700 -0.739 0.000 1.008 328 K N 2.427 122.782 120.400 -0.075 0.000 2.319 328 K HA 0.295 4.615 4.320 0.000 0.000 0.237 328 K C 0.545 177.140 176.600 -0.007 0.000 1.113 328 K CA -0.344 55.947 56.287 0.006 0.000 1.072 328 K CB 0.227 32.711 32.500 -0.026 0.000 1.734 328 K HN 0.523 nan 8.250 nan 0.000 0.429 329 M N 0.000 119.599 119.600 -0.002 0.000 2.572 329 M HA 0.000 4.480 4.480 0.000 0.000 0.227 329 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 329 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 329 M HN 0.000 nan 8.290 nan 0.000 0.411