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 3grz_1_A DATA FIRST_RESID 117 DATA SEQUENCE KYYHVINLSR HLAIVPEWED YQPVFKDQEI IRLDPGXXXX XGNHQTTQLA DATA SEQUENCE MLGIERAMVK PLTVADVGTG SGILAIAAHK LGAKSVLATD ISDESMTAAE DATA SEQUENCE ENAALNGIYD IALQKTSLLA DVDGKFDLIV ANILAEILLD LIPQLDSHLN DATA SEQUENCE EDGQVIFSGI DYLQLPKIEQ ALAENSFQID LKMRAGRWIG LAISRKH 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 K HA 0.000 nan 4.320 nan 0.000 0.191 117 K C 0.000 176.423 176.600 -0.294 0.000 0.988 117 K CA 0.000 56.151 56.287 -0.226 0.000 0.838 117 K CB 0.000 32.232 32.500 -0.447 0.000 1.064 118 Y N 1.290 121.335 120.300 -0.426 0.000 2.323 118 Y HA 0.460 5.009 4.550 -0.001 0.000 0.331 118 Y C -1.357 174.175 175.900 -0.612 0.000 1.092 118 Y CA -0.164 57.744 58.100 -0.319 0.000 1.150 118 Y CB 0.712 39.084 38.460 -0.147 0.000 1.200 118 Y HN 0.409 nan 8.280 nan 0.000 0.472 119 Y N 5.506 125.316 120.300 -0.817 0.000 2.331 119 Y HA 0.370 4.920 4.550 -0.000 0.000 0.334 119 Y C 0.051 175.399 175.900 -0.921 0.000 0.960 119 Y CA -0.882 56.787 58.100 -0.719 0.000 1.130 119 Y CB 0.878 39.151 38.460 -0.311 0.000 1.164 119 Y HN 0.629 nan 8.280 nan 0.000 0.458 120 H N -0.099 118.791 119.070 -0.300 0.000 2.693 120 H HA 0.634 5.190 4.556 -0.000 0.000 0.348 120 H C -0.685 174.531 175.328 -0.187 0.000 1.222 120 H CA -1.411 54.521 56.048 -0.193 0.000 1.270 120 H CB 1.089 30.869 29.762 0.031 0.000 1.798 120 H HN 0.300 nan 8.280 nan 0.000 0.592 121 V N 2.225 122.119 119.914 -0.033 0.000 2.599 121 V HA -0.076 4.044 4.120 -0.000 0.000 0.300 121 V C 0.382 176.386 176.094 -0.149 0.000 1.034 121 V CA 0.195 62.361 62.300 -0.223 0.000 1.115 121 V CB -0.053 31.523 31.823 -0.413 0.000 0.934 121 V HN 0.439 nan 8.190 nan 0.000 0.485 122 I N 4.888 125.329 120.570 -0.215 0.000 2.330 122 I HA 0.290 4.460 4.170 -0.000 0.000 0.286 122 I C 0.292 176.283 176.117 -0.211 0.000 1.025 122 I CA -0.545 60.618 61.300 -0.227 0.000 1.197 122 I CB 0.906 38.687 38.000 -0.365 0.000 1.358 122 I HN 0.517 nan 8.210 nan 0.000 0.467 123 N N 6.716 125.347 118.700 -0.115 0.000 2.555 123 N HA 0.237 4.977 4.740 -0.000 0.000 0.244 123 N C 1.054 176.561 175.510 -0.005 0.000 1.114 123 N CA -0.011 53.011 53.050 -0.047 0.000 0.963 123 N CB 0.813 39.310 38.487 0.016 0.000 1.276 123 N HN 0.533 nan 8.380 nan 0.000 0.510 124 L N 0.481 121.685 121.223 -0.031 0.000 2.044 124 L HA -0.016 4.324 4.340 -0.000 0.000 0.205 124 L C 1.014 177.906 176.870 0.038 0.000 1.075 124 L CA 0.703 55.542 54.840 -0.002 0.000 0.747 124 L CB -0.193 41.846 42.059 -0.033 0.000 0.903 124 L HN 0.494 nan 8.230 nan 0.000 0.435 125 S N -2.856 112.867 115.700 0.038 0.000 2.703 125 S HA 0.275 4.745 4.470 -0.000 0.000 0.273 125 S C 0.230 174.843 174.600 0.022 0.000 1.178 125 S CA -0.772 57.453 58.200 0.043 0.000 0.838 125 S CB 1.711 64.946 63.200 0.057 0.000 1.178 125 S HN -0.031 nan 8.310 nan 0.000 0.494 126 R N 0.753 121.224 120.500 -0.047 0.000 2.117 126 R HA -0.070 4.270 4.340 -0.000 0.000 0.243 126 R C 1.173 177.253 176.300 -0.365 0.000 1.143 126 R CA 2.524 58.472 56.100 -0.254 0.000 0.968 126 R CB -1.168 28.844 30.300 -0.480 0.000 0.863 126 R HN 0.866 nan 8.270 nan 0.000 0.444 127 H N -2.289 116.776 119.070 -0.007 0.000 2.652 127 H HA 0.393 4.948 4.556 -0.000 0.000 0.274 127 H C -0.908 174.429 175.328 0.016 0.000 1.021 127 H CA -0.075 55.969 56.048 -0.006 0.000 1.187 127 H CB 0.692 30.438 29.762 -0.027 0.000 1.505 127 H HN 0.001 nan 8.280 nan 0.000 0.530 128 L N 0.753 122.032 121.223 0.094 0.000 2.526 128 L HA 0.702 5.041 4.340 -0.000 0.000 0.263 128 L C -1.432 175.448 176.870 0.018 0.000 0.943 128 L CA -0.624 54.249 54.840 0.055 0.000 0.859 128 L CB 1.660 43.741 42.059 0.036 0.000 1.313 128 L HN 0.047 nan 8.230 nan 0.000 0.406 129 A N 4.944 127.759 122.820 -0.008 0.000 2.435 129 A HA 0.876 5.195 4.320 -0.000 0.000 0.304 129 A C -1.209 176.281 177.584 -0.157 0.000 1.064 129 A CA -0.500 51.476 52.037 -0.102 0.000 0.727 129 A CB 1.261 20.173 19.000 -0.146 0.000 1.284 129 A HN 0.585 nan 8.150 nan 0.000 0.415 130 I N 1.761 122.200 120.570 -0.218 0.000 2.354 130 I HA 0.466 4.636 4.170 -0.000 0.000 0.292 130 I C -0.814 175.125 176.117 -0.298 0.000 0.989 130 I CA -0.738 60.427 61.300 -0.225 0.000 1.188 130 I CB 1.705 39.578 38.000 -0.211 0.000 1.342 130 I HN 0.280 nan 8.210 nan 0.000 0.457 131 V N 7.904 127.640 119.914 -0.297 0.000 2.540 131 V HA 0.385 4.505 4.120 -0.000 0.000 0.302 131 V C -2.324 173.531 176.094 -0.397 0.000 1.035 131 V CA -1.990 60.096 62.300 -0.357 0.000 0.873 131 V CB 2.060 33.705 31.823 -0.296 0.000 0.992 131 V HN 0.542 nan 8.190 nan 0.000 0.428 132 P HA 0.081 nan 4.420 nan 0.000 0.268 132 P C 0.913 177.764 177.300 -0.748 0.000 1.205 132 P CA 0.103 62.699 63.100 -0.840 0.000 0.771 132 P CB 0.698 31.478 31.700 -1.532 0.000 0.858 133 E N 2.510 122.442 120.200 -0.447 0.000 2.136 133 E HA -0.240 4.110 4.350 -0.000 0.000 0.202 133 E C 1.236 177.791 176.600 -0.076 0.000 1.019 133 E CA 1.900 58.200 56.400 -0.167 0.000 0.819 133 E CB -0.236 29.461 29.700 -0.005 0.000 0.739 133 E HN 0.654 nan 8.360 nan 0.000 0.458 134 W N 1.267 122.553 121.300 -0.025 0.000 2.476 134 W HA 0.131 4.791 4.660 -0.001 0.000 0.281 134 W C 0.829 177.359 176.519 0.019 0.000 1.230 134 W CA 0.105 57.450 57.345 0.000 0.000 1.287 134 W CB -0.411 29.053 29.460 0.007 0.000 1.108 134 W HN -0.119 nan 8.180 nan 0.000 0.567 135 E N 2.126 122.026 120.200 -0.500 0.000 2.366 135 E HA -0.055 4.295 4.350 -0.000 0.000 0.266 135 E C -0.995 175.578 176.600 -0.046 0.000 1.015 135 E CA -0.163 56.088 56.400 -0.250 0.000 0.906 135 E CB 0.251 29.684 29.700 -0.445 0.000 0.979 135 E HN -0.022 nan 8.360 nan 0.000 0.443 136 D N 3.675 124.113 120.400 0.063 0.000 2.339 136 D HA 0.091 4.730 4.640 -0.000 0.000 0.241 136 D C -1.680 174.693 176.300 0.121 0.000 1.183 136 D CA -0.042 54.005 54.000 0.078 0.000 0.859 136 D CB 0.231 41.075 40.800 0.074 0.000 1.067 136 D HN 0.328 nan 8.370 nan 0.000 0.484 137 Y N 3.232 123.513 120.300 -0.032 0.000 2.331 137 Y HA 0.357 4.906 4.550 -0.000 0.000 0.334 137 Y C -1.311 174.577 175.900 -0.021 0.000 0.960 137 Y CA -0.851 57.231 58.100 -0.030 0.000 1.130 137 Y CB 1.264 39.693 38.460 -0.052 0.000 1.164 137 Y HN 0.208 nan 8.280 nan 0.000 0.458 138 Q N 8.176 127.689 119.800 -0.479 0.000 2.394 138 Q HA 0.350 4.690 4.340 -0.000 0.000 0.259 138 Q C -2.571 172.974 176.000 -0.759 0.000 1.021 138 Q CA -2.210 53.325 55.803 -0.448 0.000 0.805 138 Q CB 1.251 29.853 28.738 -0.227 0.000 1.226 138 Q HN 0.569 nan 8.270 nan 0.000 0.476 139 P HA 0.032 nan 4.420 nan 0.000 0.268 139 P C 0.914 178.049 177.300 -0.274 0.000 1.205 139 P CA -0.197 62.587 63.100 -0.526 0.000 0.771 139 P CB 1.115 32.757 31.700 -0.097 0.000 0.858 140 V N 1.649 121.412 119.914 -0.251 0.000 2.287 140 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 140 V C 1.127 177.070 176.094 -0.252 0.000 1.053 140 V CA 1.533 63.659 62.300 -0.289 0.000 1.027 140 V CB -1.092 30.479 31.823 -0.420 0.000 0.646 140 V HN 0.382 nan 8.190 nan 0.000 0.447 141 F N 0.646 120.563 119.950 -0.055 0.000 2.421 141 F HA 0.353 4.880 4.527 -0.000 0.000 0.358 141 F C 1.148 176.925 175.800 -0.038 0.000 1.115 141 F CA -0.884 57.090 58.000 -0.044 0.000 1.160 141 F CB 0.852 39.821 39.000 -0.052 0.000 1.123 141 F HN -0.176 nan 8.300 nan 0.000 0.508 142 K N 1.339 121.836 120.400 0.163 0.000 2.152 142 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 142 K C 1.207 177.858 176.600 0.085 0.000 1.048 142 K CA 1.542 57.878 56.287 0.082 0.000 0.933 142 K CB -0.167 32.370 32.500 0.062 0.000 0.721 142 K HN 0.608 nan 8.250 nan 0.000 0.447 143 D N -0.763 119.699 120.400 0.104 0.000 2.368 143 D HA -0.058 4.582 4.640 -0.000 0.000 0.218 143 D C -0.169 176.192 176.300 0.102 0.000 1.112 143 D CA -0.166 53.886 54.000 0.086 0.000 0.834 143 D CB -0.368 40.475 40.800 0.072 0.000 0.953 143 D HN 0.112 nan 8.370 nan 0.000 0.505 144 Q N 1.168 121.038 119.800 0.117 0.000 2.307 144 Q HA 0.065 4.405 4.340 -0.000 0.000 0.261 144 Q C -0.410 175.663 176.000 0.122 0.000 1.051 144 Q CA -0.414 55.461 55.803 0.121 0.000 0.911 144 Q CB 0.615 29.458 28.738 0.174 0.000 1.227 144 Q HN -0.058 nan 8.270 nan 0.000 0.418 145 E N 3.695 123.960 120.200 0.109 0.000 2.392 145 E HA 0.073 4.422 4.350 -0.000 0.000 0.264 145 E C -0.807 175.836 176.600 0.071 0.000 1.024 145 E CA -0.052 56.396 56.400 0.080 0.000 0.903 145 E CB 0.498 30.236 29.700 0.064 0.000 0.963 145 E HN 0.474 nan 8.360 nan 0.000 0.432 146 I N 5.750 126.355 120.570 0.057 0.000 2.339 146 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 146 I C 0.043 176.150 176.117 -0.018 0.000 0.994 146 I CA -0.644 60.676 61.300 0.033 0.000 1.191 146 I CB 0.758 38.801 38.000 0.072 0.000 1.343 146 I HN 0.510 nan 8.210 nan 0.000 0.458 147 I N 6.377 126.911 120.570 -0.059 0.000 2.312 147 I HA 0.295 4.465 4.170 -0.000 0.000 0.290 147 I C 0.546 176.588 176.117 -0.124 0.000 1.008 147 I CA -0.666 60.582 61.300 -0.086 0.000 1.226 147 I CB 0.587 38.532 38.000 -0.091 0.000 1.371 147 I HN 0.319 nan 8.210 nan 0.000 0.468 148 R N 7.269 127.698 120.500 -0.120 0.000 2.340 148 R HA 0.606 4.946 4.340 -0.000 0.000 0.300 148 R C -0.837 175.365 176.300 -0.163 0.000 1.069 148 R CA -0.484 55.527 56.100 -0.148 0.000 0.984 148 R CB 1.151 31.383 30.300 -0.114 0.000 1.003 148 R HN 0.556 nan 8.270 nan 0.000 0.459 149 L N 1.764 122.862 121.223 -0.207 0.000 2.401 149 L HA 0.342 4.682 4.340 -0.000 0.000 0.266 149 L C -0.138 176.604 176.870 -0.213 0.000 0.991 149 L CA -1.079 53.638 54.840 -0.205 0.000 0.818 149 L CB 2.269 44.189 42.059 -0.230 0.000 1.321 149 L HN 0.386 nan 8.230 nan 0.000 0.413 150 D N 2.050 122.357 120.400 -0.154 0.000 2.329 150 D HA 0.231 4.871 4.640 -0.000 0.000 0.246 150 D C -1.380 174.794 176.300 -0.209 0.000 1.111 150 D CA -1.350 52.580 54.000 -0.116 0.000 0.941 150 D CB 1.411 42.178 40.800 -0.055 0.000 1.169 150 D HN 0.245 nan 8.370 nan 0.000 0.441 151 P HA -0.224 nan 4.420 nan 0.000 0.228 151 P C 0.217 177.008 177.300 -0.849 0.000 0.798 151 P CA 2.336 65.152 63.100 -0.473 0.000 1.070 151 P CB -0.119 31.219 31.700 -0.604 0.000 0.714 159 N N -0.764 117.812 118.700 -0.207 0.000 2.906 159 N HA 0.347 5.087 4.740 -0.000 0.000 0.327 159 N C 0.886 176.355 175.510 -0.067 0.000 1.344 159 N CA 0.073 53.058 53.050 -0.109 0.000 0.823 159 N CB 0.461 38.898 38.487 -0.083 0.000 1.351 159 N HN 0.477 nan 8.380 nan 0.000 0.604 160 H N -0.689 118.328 119.070 -0.088 0.000 2.265 160 H HA -0.154 4.402 4.556 -0.000 0.000 0.295 160 H C 1.492 176.765 175.328 -0.091 0.000 1.084 160 H CA 2.100 58.113 56.048 -0.058 0.000 1.261 160 H CB 0.275 30.037 29.762 -0.001 0.000 1.360 160 H HN 0.602 nan 8.280 nan 0.000 0.487 161 Q N -0.600 119.242 119.800 0.070 0.000 2.050 161 Q HA -0.150 4.189 4.340 -0.000 0.000 0.202 161 Q C 2.609 178.553 176.000 -0.094 0.000 0.980 161 Q CA 2.226 58.025 55.803 -0.007 0.000 0.840 161 Q CB -0.038 28.717 28.738 0.028 0.000 0.898 161 Q HN 0.685 nan 8.270 nan 0.000 0.424 162 T N -2.292 112.066 114.554 -0.327 0.000 2.821 162 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 162 T C 1.949 176.563 174.700 -0.143 0.000 1.046 162 T CA 1.558 63.478 62.100 -0.301 0.000 1.139 162 T CB -0.540 68.007 68.868 -0.535 0.000 0.871 162 T HN 0.103 nan 8.240 nan 0.000 0.454 163 T N 1.729 116.210 114.554 -0.123 0.000 2.708 163 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 163 T C 2.023 176.702 174.700 -0.035 0.000 1.037 163 T CA 1.552 63.605 62.100 -0.080 0.000 1.146 163 T CB -0.430 68.382 68.868 -0.093 0.000 0.865 163 T HN 0.510 nan 8.240 nan 0.000 0.435 164 Q N 0.263 120.069 119.800 0.011 0.000 2.084 164 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 164 Q C 2.311 178.332 176.000 0.034 0.000 0.978 164 Q CA 1.121 56.950 55.803 0.044 0.000 0.844 164 Q CB -0.262 28.552 28.738 0.126 0.000 0.898 164 Q HN 0.512 nan 8.270 nan 0.000 0.426 165 L N -0.079 121.163 121.223 0.032 0.000 2.017 165 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 165 L C 2.593 179.480 176.870 0.028 0.000 1.073 165 L CA 1.071 55.935 54.840 0.040 0.000 0.745 165 L CB -0.692 41.403 42.059 0.060 0.000 0.894 165 L HN 0.239 nan 8.230 nan 0.000 0.432 166 A N -0.402 122.425 122.820 0.012 0.000 1.902 166 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 166 A C 2.329 179.914 177.584 0.003 0.000 1.181 166 A CA 1.557 53.599 52.037 0.008 0.000 0.623 166 A CB -0.398 18.596 19.000 -0.010 0.000 0.818 166 A HN 0.258 nan 8.150 nan 0.000 0.443 167 M N -0.307 119.291 119.600 -0.003 0.000 2.108 167 M HA -0.078 4.402 4.480 -0.000 0.000 0.261 167 M C 2.145 178.451 176.300 0.010 0.000 1.066 167 M CA 1.260 56.559 55.300 -0.001 0.000 1.107 167 M CB -1.435 31.161 32.600 -0.006 0.000 1.356 167 M HN 0.412 nan 8.290 nan 0.000 0.406 168 L N -0.971 120.263 121.223 0.019 0.000 2.042 168 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 168 L C 2.513 179.392 176.870 0.016 0.000 1.076 168 L CA 1.368 56.222 54.840 0.023 0.000 0.749 168 L CB -1.339 40.738 42.059 0.030 0.000 0.893 168 L HN 0.389 nan 8.230 nan 0.000 0.432 169 G N 0.362 109.171 108.800 0.014 0.000 2.446 169 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.217 169 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.217 169 G C 1.564 176.464 174.900 0.000 0.000 1.168 169 G CA 0.750 45.854 45.100 0.008 0.000 0.771 169 G HN 0.301 nan 8.290 nan 0.000 0.551 170 I N 0.504 121.073 120.570 -0.001 0.000 2.252 170 I HA -0.103 4.067 4.170 -0.000 0.000 0.245 170 I C 2.645 178.757 176.117 -0.009 0.000 1.102 170 I CA 1.441 62.737 61.300 -0.007 0.000 1.385 170 I CB -0.180 37.814 38.000 -0.009 0.000 1.064 170 I HN 0.220 nan 8.210 nan 0.000 0.414 171 E N 1.647 121.845 120.200 -0.005 0.000 2.077 171 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 171 E C 2.277 178.870 176.600 -0.012 0.000 0.989 171 E CA 1.524 57.919 56.400 -0.009 0.000 0.800 171 E CB -0.208 29.497 29.700 0.009 0.000 0.746 171 E HN 0.236 nan 8.360 nan 0.000 0.452 172 R N -0.335 120.163 120.500 -0.004 0.000 2.073 172 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 172 R C 2.167 178.463 176.300 -0.008 0.000 1.134 172 R CA 1.533 57.631 56.100 -0.004 0.000 0.952 172 R CB -0.427 29.874 30.300 0.002 0.000 0.850 172 R HN 0.269 nan 8.270 nan 0.000 0.433 173 A N 0.532 123.347 122.820 -0.008 0.000 1.929 173 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 173 A C 1.455 179.033 177.584 -0.010 0.000 1.176 173 A CA 0.575 52.608 52.037 -0.008 0.000 0.628 173 A CB -0.153 18.843 19.000 -0.007 0.000 0.816 173 A HN 0.350 nan 8.150 nan 0.000 0.444 174 M N 1.709 121.299 119.600 -0.017 0.000 3.596 174 M HA 0.145 4.625 4.480 -0.000 0.000 0.212 174 M C 0.889 177.172 176.300 -0.029 0.000 1.519 174 M CA -0.209 55.077 55.300 -0.022 0.000 1.670 174 M CB 0.060 32.643 32.600 -0.029 0.000 1.113 174 M HN 0.271 nan 8.290 nan 0.000 0.565 175 V N -0.297 119.604 119.914 -0.022 0.000 3.406 175 V HA 0.192 4.311 4.120 -0.000 0.000 0.263 175 V C 0.456 176.535 176.094 -0.025 0.000 1.172 175 V CA 0.726 63.011 62.300 -0.025 0.000 1.140 175 V CB -1.346 30.467 31.823 -0.018 0.000 0.784 175 V HN 0.663 nan 8.190 nan 0.000 0.467 176 K N -1.010 119.377 120.400 -0.022 0.000 2.548 176 K HA 0.632 4.951 4.320 -0.000 0.000 0.282 176 K C -3.427 173.159 176.600 -0.022 0.000 1.006 176 K CA -2.097 54.178 56.287 -0.021 0.000 0.892 176 K CB 1.024 33.515 32.500 -0.015 0.000 1.499 176 K HN -0.151 nan 8.250 nan 0.000 0.433 177 P HA 0.086 nan 4.420 nan 0.000 0.262 177 P C -1.041 176.253 177.300 -0.010 0.000 1.199 177 P CA 0.145 63.230 63.100 -0.026 0.000 0.763 177 P CB 0.284 31.965 31.700 -0.032 0.000 0.790 178 L N 2.478 123.699 121.223 -0.003 0.000 2.330 178 L HA 0.517 4.857 4.340 -0.000 0.000 0.271 178 L C 0.811 177.708 176.870 0.045 0.000 1.013 178 L CA -0.882 53.972 54.840 0.022 0.000 0.816 178 L CB 1.782 43.857 42.059 0.026 0.000 1.287 178 L HN 0.264 nan 8.230 nan 0.000 0.435 179 T N -0.410 114.194 114.554 0.084 0.000 2.832 179 T HA 0.553 4.902 4.350 -0.000 0.000 0.296 179 T C -0.283 174.555 174.700 0.230 0.000 0.968 179 T CA -0.607 61.587 62.100 0.156 0.000 1.107 179 T CB 1.149 70.113 68.868 0.159 0.000 0.916 179 T HN 0.233 nan 8.240 nan 0.000 0.517 180 V N 2.079 122.111 119.914 0.197 0.000 2.604 180 V HA 0.768 4.887 4.120 -0.000 0.000 0.305 180 V C 0.055 176.038 176.094 -0.186 0.000 1.043 180 V CA -1.164 61.163 62.300 0.045 0.000 0.888 180 V CB 1.742 33.568 31.823 0.005 0.000 0.995 180 V HN 1.267 nan 8.190 nan 0.000 0.429 181 A N 2.460 124.990 122.820 -0.485 0.000 2.291 181 A HA 0.664 4.984 4.320 -0.000 0.000 0.311 181 A C -0.776 176.605 177.584 -0.337 0.000 1.224 181 A CA -0.423 51.184 52.037 -0.716 0.000 0.821 181 A CB 0.784 18.951 19.000 -1.389 0.000 1.172 181 A HN 0.798 nan 8.150 nan 0.000 0.494 182 D N 2.899 123.162 120.400 -0.229 0.000 2.396 182 D HA 0.398 5.037 4.640 -0.000 0.000 0.225 182 D C -0.585 175.629 176.300 -0.143 0.000 1.121 182 D CA 0.110 54.024 54.000 -0.144 0.000 0.853 182 D CB 1.034 41.773 40.800 -0.101 0.000 1.043 182 D HN 0.166 nan 8.370 nan 0.000 0.500 183 V N 3.525 123.360 119.914 -0.131 0.000 2.432 183 V HA 0.568 4.688 4.120 -0.000 0.000 0.275 183 V C 1.261 177.292 176.094 -0.106 0.000 1.043 183 V CA 0.005 62.229 62.300 -0.126 0.000 0.925 183 V CB 1.043 32.791 31.823 -0.125 0.000 0.985 183 V HN 0.875 nan 8.190 nan 0.000 0.466 184 G N 3.387 112.129 108.800 -0.097 0.000 2.289 184 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.280 184 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.280 184 G C 0.749 175.600 174.900 -0.082 0.000 1.089 184 G CA 0.476 45.525 45.100 -0.086 0.000 0.939 184 G HN 0.851 nan 8.290 nan 0.000 0.499 185 T N -0.821 113.685 114.554 -0.079 0.000 2.833 185 T HA 0.263 4.613 4.350 -0.000 0.000 0.269 185 T C 2.617 177.272 174.700 -0.075 0.000 1.054 185 T CA 2.819 64.873 62.100 -0.078 0.000 1.135 185 T CB -0.548 68.274 68.868 -0.076 0.000 0.869 185 T HN 2.400 nan 8.240 nan 0.000 0.466 186 G N 0.475 109.233 108.800 -0.069 0.000 2.574 186 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.301 186 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.301 186 G C 1.341 176.199 174.900 -0.070 0.000 1.166 186 G CA 1.507 46.567 45.100 -0.067 0.000 0.971 186 G HN 1.146 nan 8.290 nan 0.000 0.542 187 S N 1.155 116.807 115.700 -0.080 0.000 2.474 187 S HA 0.329 4.799 4.470 -0.000 0.000 0.235 187 S C 2.499 177.044 174.600 -0.093 0.000 0.997 187 S CA 1.652 59.798 58.200 -0.091 0.000 0.949 187 S CB -0.128 63.007 63.200 -0.109 0.000 0.766 187 S HN 2.856 nan 8.310 nan 0.000 0.517 188 G N 0.776 109.524 108.800 -0.087 0.000 2.157 188 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.248 188 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.248 188 G C 0.518 175.365 174.900 -0.089 0.000 0.979 188 G CA 0.311 45.359 45.100 -0.087 0.000 0.650 188 G HN 0.642 nan 8.290 nan 0.000 0.529 189 I N 0.705 121.219 120.570 -0.094 0.000 2.151 189 I HA -0.142 4.028 4.170 -0.000 0.000 0.243 189 I C 2.552 178.624 176.117 -0.075 0.000 1.080 189 I CA 2.403 63.646 61.300 -0.094 0.000 1.339 189 I CB -0.217 37.720 38.000 -0.104 0.000 1.039 189 I HN 0.386 nan 8.210 nan 0.000 0.409 190 L N -0.082 121.099 121.223 -0.069 0.000 2.109 190 L HA -0.085 4.254 4.340 -0.000 0.000 0.207 190 L C 2.682 179.526 176.870 -0.043 0.000 1.086 190 L CA 1.070 55.877 54.840 -0.054 0.000 0.760 190 L CB -1.038 40.989 42.059 -0.054 0.000 0.910 190 L HN 0.316 nan 8.230 nan 0.000 0.437 191 A N 0.705 123.495 122.820 -0.050 0.000 1.883 191 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 191 A C 2.210 179.787 177.584 -0.012 0.000 1.186 191 A CA 1.757 53.772 52.037 -0.036 0.000 0.624 191 A CB -0.678 18.291 19.000 -0.053 0.000 0.822 191 A HN 0.347 nan 8.150 nan 0.000 0.444 192 I N -0.438 120.106 120.570 -0.042 0.000 2.252 192 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 192 I C 2.973 179.092 176.117 0.003 0.000 1.102 192 I CA 0.953 62.226 61.300 -0.046 0.000 1.385 192 I CB -0.342 37.602 38.000 -0.094 0.000 1.064 192 I HN 0.347 nan 8.210 nan 0.000 0.414 193 A N 0.840 123.651 122.820 -0.015 0.000 1.908 193 A HA -0.214 4.105 4.320 -0.000 0.000 0.218 193 A C 2.548 180.140 177.584 0.013 0.000 1.181 193 A CA 2.019 54.053 52.037 -0.006 0.000 0.627 193 A CB -0.935 18.051 19.000 -0.023 0.000 0.818 193 A HN 0.433 nan 8.150 nan 0.000 0.445 194 A N -1.436 121.392 122.820 0.014 0.000 1.908 194 A HA -0.241 4.078 4.320 -0.000 0.000 0.218 194 A C 2.162 179.763 177.584 0.029 0.000 1.181 194 A CA 1.815 53.859 52.037 0.013 0.000 0.627 194 A CB -0.958 18.046 19.000 0.005 0.000 0.818 194 A HN 0.732 nan 8.150 nan 0.000 0.445 195 H N 0.086 119.138 119.070 -0.031 0.000 2.321 195 H HA -0.056 4.500 4.556 -0.000 0.000 0.300 195 H C 1.868 177.182 175.328 -0.024 0.000 1.087 195 H CA 2.011 58.044 56.048 -0.025 0.000 1.319 195 H CB -0.051 29.690 29.762 -0.034 0.000 1.379 195 H HN 0.488 nan 8.280 nan 0.000 0.501 196 K N 0.173 120.656 120.400 0.139 0.000 2.211 196 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 196 K C 2.158 178.764 176.600 0.010 0.000 1.050 196 K CA 0.594 56.926 56.287 0.075 0.000 0.945 196 K CB 0.125 32.656 32.500 0.052 0.000 0.732 196 K HN 0.253 nan 8.250 nan 0.000 0.451 197 L N -0.247 120.971 121.223 -0.008 0.000 2.599 197 L HA 0.065 4.404 4.340 -0.000 0.000 0.230 197 L C 0.734 177.571 176.870 -0.055 0.000 1.141 197 L CA 0.300 55.119 54.840 -0.035 0.000 0.877 197 L CB 0.121 42.161 42.059 -0.033 0.000 1.009 197 L HN 0.440 nan 8.230 nan 0.000 0.447 198 G N 0.036 108.791 108.800 -0.076 0.000 2.141 198 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.195 198 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.195 198 G C 0.331 175.165 174.900 -0.109 0.000 1.012 198 G CA -0.198 44.840 45.100 -0.102 0.000 0.696 198 G HN 0.430 nan 8.290 nan 0.000 0.508 199 A N -0.026 122.723 122.820 -0.119 0.000 2.531 199 A HA 0.528 4.847 4.320 -0.000 0.000 0.236 199 A C 1.488 179.006 177.584 -0.111 0.000 1.062 199 A CA 1.472 53.456 52.037 -0.088 0.000 0.760 199 A CB 0.323 19.290 19.000 -0.056 0.000 0.995 199 A HN 0.677 nan 8.150 nan 0.000 0.501 200 K N 0.593 120.963 120.400 -0.050 0.000 2.057 200 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 200 K C 0.421 177.007 176.600 -0.023 0.000 1.050 200 K CA 1.585 57.851 56.287 -0.037 0.000 0.935 200 K CB -0.112 32.384 32.500 -0.006 0.000 0.715 200 K HN 0.968 nan 8.250 nan 0.000 0.439 201 S N -1.375 114.334 115.700 0.015 0.000 2.547 201 S HA 0.478 4.947 4.470 -0.000 0.000 0.270 201 S C -1.146 173.512 174.600 0.096 0.000 1.150 201 S CA -1.170 57.068 58.200 0.062 0.000 0.850 201 S CB 2.283 65.538 63.200 0.091 0.000 1.118 201 S HN -0.132 nan 8.310 nan 0.000 0.461 202 V N 2.125 122.110 119.914 0.118 0.000 2.525 202 V HA 0.615 4.734 4.120 -0.000 0.000 0.299 202 V C -0.853 175.283 176.094 0.071 0.000 1.034 202 V CA -0.593 61.760 62.300 0.087 0.000 0.863 202 V CB 1.344 33.225 31.823 0.097 0.000 0.999 202 V HN 0.961 nan 8.190 nan 0.000 0.423 203 L N 4.403 125.637 121.223 0.018 0.000 2.309 203 L HA 0.954 5.293 4.340 -0.000 0.000 0.282 203 L C 0.144 176.957 176.870 -0.096 0.000 1.036 203 L CA 0.060 54.891 54.840 -0.016 0.000 0.806 203 L CB 1.475 43.536 42.059 0.002 0.000 1.220 203 L HN 0.816 nan 8.230 nan 0.000 0.429 204 A N 2.634 125.415 122.820 -0.065 0.000 2.343 204 A HA 0.743 5.062 4.320 -0.000 0.000 0.308 204 A C -0.446 177.095 177.584 -0.071 0.000 1.092 204 A CA -0.053 51.934 52.037 -0.082 0.000 0.751 204 A CB 1.161 20.121 19.000 -0.067 0.000 1.203 204 A HN 0.770 nan 8.150 nan 0.000 0.452 205 T N -0.653 113.849 114.554 -0.087 0.000 2.885 205 T HA 0.786 5.136 4.350 -0.000 0.000 0.285 205 T C -1.051 173.609 174.700 -0.067 0.000 1.019 205 T CA -0.523 61.535 62.100 -0.070 0.000 1.010 205 T CB 1.994 70.814 68.868 -0.080 0.000 1.022 205 T HN 0.610 nan 8.240 nan 0.000 0.466 206 D N 0.587 120.956 120.400 -0.052 0.000 2.623 206 D HA 0.227 4.867 4.640 -0.000 0.000 0.241 206 D C 1.064 177.341 176.300 -0.037 0.000 1.241 206 D CA -0.608 53.362 54.000 -0.049 0.000 0.788 206 D CB 2.033 42.804 40.800 -0.048 0.000 1.413 206 D HN 0.696 nan 8.370 nan 0.000 0.429 207 I N -0.763 119.786 120.570 -0.035 0.000 3.059 207 I HA 0.103 4.273 4.170 -0.000 0.000 0.270 207 I C 1.041 177.145 176.117 -0.021 0.000 1.238 207 I CA 0.107 61.392 61.300 -0.026 0.000 1.478 207 I CB -0.025 37.960 38.000 -0.025 0.000 1.097 207 I HN 0.040 nan 8.210 nan 0.000 0.455 208 S N 1.170 116.856 115.700 -0.024 0.000 2.508 208 S HA 0.155 4.625 4.470 -0.000 0.000 0.284 208 S C 0.499 175.087 174.600 -0.020 0.000 1.192 208 S CA -0.447 57.740 58.200 -0.021 0.000 1.070 208 S CB 1.612 64.799 63.200 -0.023 0.000 1.004 208 S HN 0.299 nan 8.310 nan 0.000 0.493 209 D N 2.331 122.721 120.400 -0.015 0.000 2.144 209 D HA -0.139 4.500 4.640 -0.000 0.000 0.200 209 D C 2.006 178.296 176.300 -0.016 0.000 0.978 209 D CA 1.692 55.684 54.000 -0.014 0.000 0.833 209 D CB 0.059 40.854 40.800 -0.010 0.000 0.961 209 D HN 0.886 nan 8.370 nan 0.000 0.470 210 E N -0.333 119.857 120.200 -0.017 0.000 2.150 210 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 210 E C 1.881 178.465 176.600 -0.027 0.000 0.985 210 E CA 1.190 57.578 56.400 -0.019 0.000 0.814 210 E CB -0.228 29.462 29.700 -0.017 0.000 0.752 210 E HN 0.137 nan 8.360 nan 0.000 0.466 211 S N 0.010 115.692 115.700 -0.030 0.000 2.371 211 S HA -0.077 4.393 4.470 -0.000 0.000 0.224 211 S C 2.089 176.665 174.600 -0.040 0.000 1.029 211 S CA 0.979 59.155 58.200 -0.039 0.000 0.978 211 S CB -0.136 63.040 63.200 -0.042 0.000 0.833 211 S HN 0.239 nan 8.310 nan 0.000 0.466 212 M N 1.292 120.873 119.600 -0.033 0.000 2.108 212 M HA -0.083 4.397 4.480 -0.000 0.000 0.261 212 M C 2.273 178.556 176.300 -0.029 0.000 1.066 212 M CA 1.707 56.989 55.300 -0.030 0.000 1.107 212 M CB -2.098 30.490 32.600 -0.021 0.000 1.356 212 M HN 0.379 nan 8.290 nan 0.000 0.406 213 T N 1.059 115.597 114.554 -0.026 0.000 2.737 213 T HA -0.036 4.314 4.350 -0.000 0.000 0.265 213 T C 1.949 176.628 174.700 -0.035 0.000 1.038 213 T CA 1.614 63.700 62.100 -0.024 0.000 1.144 213 T CB -0.365 68.491 68.868 -0.019 0.000 0.866 213 T HN 0.487 nan 8.240 nan 0.000 0.434 214 A N 1.532 124.327 122.820 -0.042 0.000 1.902 214 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 214 A C 2.640 180.184 177.584 -0.068 0.000 1.181 214 A CA 1.910 53.914 52.037 -0.055 0.000 0.623 214 A CB -1.140 17.824 19.000 -0.060 0.000 0.818 214 A HN 0.508 nan 8.150 nan 0.000 0.443 215 A N -0.498 122.283 122.820 -0.066 0.000 1.873 215 A HA -0.169 4.150 4.320 -0.000 0.000 0.215 215 A C 2.022 179.556 177.584 -0.083 0.000 1.186 215 A CA 1.823 53.814 52.037 -0.077 0.000 0.616 215 A CB -0.593 18.366 19.000 -0.069 0.000 0.823 215 A HN 0.654 nan 8.150 nan 0.000 0.442 216 E N -0.198 119.963 120.200 -0.064 0.000 2.058 216 E HA -0.242 4.107 4.350 -0.000 0.000 0.194 216 E C 1.949 178.505 176.600 -0.074 0.000 0.997 216 E CA 1.630 57.995 56.400 -0.060 0.000 0.801 216 E CB -0.128 29.556 29.700 -0.027 0.000 0.746 216 E HN 0.751 nan 8.360 nan 0.000 0.450 217 E N -0.160 120.004 120.200 -0.060 0.000 2.107 217 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 217 E C 2.005 178.551 176.600 -0.089 0.000 0.982 217 E CA 0.715 57.081 56.400 -0.057 0.000 0.809 217 E CB 0.012 29.689 29.700 -0.038 0.000 0.756 217 E HN 0.234 nan 8.360 nan 0.000 0.459 218 N N 0.824 119.462 118.700 -0.102 0.000 2.188 218 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 218 N C 1.717 177.132 175.510 -0.158 0.000 1.018 218 N CA 1.161 54.138 53.050 -0.122 0.000 0.858 218 N CB -0.266 38.149 38.487 -0.121 0.000 0.989 218 N HN 0.114 nan 8.380 nan 0.000 0.426 219 A N 1.124 123.834 122.820 -0.183 0.000 1.883 219 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 219 A C 2.375 179.731 177.584 -0.380 0.000 1.186 219 A CA 2.079 53.958 52.037 -0.264 0.000 0.624 219 A CB -0.896 17.948 19.000 -0.260 0.000 0.822 219 A HN 0.316 nan 8.150 nan 0.000 0.444 220 A N -0.928 121.665 122.820 -0.378 0.000 1.933 220 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 220 A C 2.008 179.439 177.584 -0.254 0.000 1.175 220 A CA 1.646 53.394 52.037 -0.482 0.000 0.628 220 A CB -0.568 18.344 19.000 -0.147 0.000 0.814 220 A HN 0.475 nan 8.150 nan 0.000 0.444 221 L N 0.336 121.465 121.223 -0.156 0.000 2.261 221 L HA -0.118 4.222 4.340 -0.000 0.000 0.216 221 L C 1.159 177.964 176.870 -0.108 0.000 1.114 221 L CA 1.522 56.303 54.840 -0.099 0.000 0.777 221 L CB -0.503 41.501 42.059 -0.090 0.000 0.910 221 L HN 0.406 nan 8.230 nan 0.000 0.440 222 N N -0.787 117.816 118.700 -0.163 0.000 2.214 222 N HA 0.146 4.886 4.740 -0.000 0.000 0.214 222 N C 0.995 176.412 175.510 -0.156 0.000 1.132 222 N CA 0.782 53.749 53.050 -0.138 0.000 0.856 222 N CB 0.622 39.024 38.487 -0.141 0.000 1.020 222 N HN 0.305 nan 8.380 nan 0.000 0.509 223 G N 1.638 110.309 108.800 -0.214 0.000 2.221 223 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.265 223 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.265 223 G C -0.121 174.584 174.900 -0.325 0.000 1.041 223 G CA 0.012 45.008 45.100 -0.173 0.000 0.807 223 G HN 0.330 nan 8.290 nan 0.000 0.502 224 I N -0.793 119.398 120.570 -0.632 0.000 2.378 224 I HA 0.510 4.680 4.170 -0.000 0.000 0.291 224 I C 0.439 176.096 176.117 -0.766 0.000 0.992 224 I CA -1.088 59.870 61.300 -0.570 0.000 1.154 224 I CB 1.456 39.092 38.000 -0.607 0.000 1.315 224 I HN 0.060 nan 8.210 nan 0.000 0.448 225 Y N 2.209 122.445 120.300 -0.107 0.000 2.563 225 Y HA 0.091 4.641 4.550 -0.000 0.000 0.250 225 Y C 0.871 176.750 175.900 -0.035 0.000 1.126 225 Y CA -0.615 57.450 58.100 -0.059 0.000 1.231 225 Y CB 0.335 38.777 38.460 -0.030 0.000 1.288 225 Y HN 0.593 nan 8.280 nan 0.000 0.537 226 D N -0.334 120.101 120.400 0.058 0.000 2.501 226 D HA 0.138 4.778 4.640 -0.000 0.000 0.224 226 D C -0.012 176.335 176.300 0.079 0.000 1.202 226 D CA 0.036 54.093 54.000 0.094 0.000 0.829 226 D CB -0.346 40.541 40.800 0.146 0.000 1.023 226 D HN 0.205 nan 8.370 nan 0.000 0.499 227 I N 1.568 122.137 120.570 -0.002 0.000 2.452 227 I HA 0.244 4.413 4.170 -0.000 0.000 0.287 227 I C 0.794 176.925 176.117 0.023 0.000 1.079 227 I CA -0.520 60.790 61.300 0.015 0.000 1.387 227 I CB 1.005 38.971 38.000 -0.057 0.000 1.404 227 I HN 0.035 nan 8.210 nan 0.000 0.522 228 A N 8.158 131.007 122.820 0.048 0.000 2.425 228 A HA 0.621 4.941 4.320 -0.000 0.000 0.249 228 A C -0.463 177.134 177.584 0.021 0.000 1.084 228 A CA -0.141 51.923 52.037 0.045 0.000 0.781 228 A CB 0.246 19.290 19.000 0.072 0.000 1.019 228 A HN 0.702 nan 8.150 nan 0.000 0.490 229 L N 1.773 123.005 121.223 0.016 0.000 2.385 229 L HA 0.544 4.884 4.340 -0.000 0.000 0.273 229 L C -0.111 176.762 176.870 0.007 0.000 0.990 229 L CA -0.193 54.647 54.840 -0.000 0.000 0.821 229 L CB 1.928 43.983 42.059 -0.008 0.000 1.279 229 L HN 0.873 nan 8.230 nan 0.000 0.412 230 Q N 3.129 122.928 119.800 -0.001 0.000 2.274 230 Q HA 0.273 4.612 4.340 -0.000 0.000 0.268 230 Q C -1.068 174.927 176.000 -0.008 0.000 1.015 230 Q CA -0.866 54.939 55.803 0.004 0.000 0.775 230 Q CB 2.198 30.947 28.738 0.019 0.000 1.256 230 Q HN 0.444 nan 8.270 nan 0.000 0.442 231 K N 2.744 123.140 120.400 -0.005 0.000 2.278 231 K HA 0.264 4.584 4.320 -0.000 0.000 0.289 231 K C -1.141 175.454 176.600 -0.008 0.000 1.080 231 K CA 0.487 56.768 56.287 -0.010 0.000 0.934 231 K CB 0.669 33.165 32.500 -0.007 0.000 1.093 231 K HN 0.576 nan 8.250 nan 0.000 0.459 232 T N 1.404 115.949 114.554 -0.016 0.000 2.830 232 T HA 0.170 4.519 4.350 -0.000 0.000 0.322 232 T C -1.497 173.188 174.700 -0.026 0.000 1.501 232 T CA -0.714 61.377 62.100 -0.014 0.000 1.036 232 T CB 1.494 70.358 68.868 -0.006 0.000 1.379 232 T HN 0.339 nan 8.240 nan 0.000 0.493 233 S N 3.418 119.105 115.700 -0.022 0.000 2.416 233 S HA 0.600 5.070 4.470 -0.000 0.000 0.287 233 S C 1.037 175.611 174.600 -0.043 0.000 1.139 233 S CA -0.112 58.069 58.200 -0.031 0.000 1.058 233 S CB -1.343 61.844 63.200 -0.021 0.000 0.967 233 S HN 0.762 nan 8.310 nan 0.000 0.495 234 L N 3.125 124.311 121.223 -0.063 0.000 5.712 234 L HA -0.325 4.015 4.340 -0.000 0.000 0.053 234 L C 0.640 177.441 176.870 -0.115 0.000 2.787 234 L CA 1.186 55.974 54.840 -0.087 0.000 1.527 234 L CB -1.014 41.000 42.059 -0.074 0.000 2.908 234 L HN 0.614 nan 8.230 nan 0.000 0.994 235 L N -0.312 120.824 121.223 -0.145 0.000 3.066 235 L HA 0.294 4.634 4.340 -0.000 0.000 0.265 235 L C 1.761 178.560 176.870 -0.118 0.000 1.232 235 L CA 0.298 54.980 54.840 -0.264 0.000 1.031 235 L CB 0.655 42.321 42.059 -0.655 0.000 1.379 235 L HN 0.598 nan 8.230 nan 0.000 0.563 236 A N 0.217 123.024 122.820 -0.022 0.000 1.859 236 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 236 A C 1.501 179.136 177.584 0.085 0.000 1.209 236 A CA 2.109 54.170 52.037 0.041 0.000 0.639 236 A CB -0.205 18.809 19.000 0.022 0.000 0.835 236 A HN 0.353 nan 8.150 nan 0.000 0.450 237 D N -0.627 119.816 120.400 0.071 0.000 2.892 237 D HA 0.344 4.984 4.640 -0.000 0.000 0.291 237 D C -1.052 175.314 176.300 0.110 0.000 1.341 237 D CA -0.133 53.919 54.000 0.087 0.000 0.844 237 D CB 0.339 41.172 40.800 0.056 0.000 1.093 237 D HN 0.017 nan 8.370 nan 0.000 0.480 238 V N 1.632 121.644 119.914 0.164 0.000 2.385 238 V HA 0.162 4.282 4.120 -0.000 0.000 0.269 238 V C 0.368 176.641 176.094 0.299 0.000 1.043 238 V CA -0.578 61.851 62.300 0.215 0.000 0.906 238 V CB 1.431 33.361 31.823 0.177 0.000 0.995 238 V HN 0.066 nan 8.190 nan 0.000 0.467 239 D N 4.218 124.728 120.400 0.183 0.000 2.225 239 D HA 0.594 5.234 4.640 -0.000 0.000 0.248 239 D C 0.512 176.847 176.300 0.059 0.000 1.096 239 D CA 0.940 55.002 54.000 0.103 0.000 0.863 239 D CB 1.896 42.727 40.800 0.051 0.000 1.156 239 D HN 0.903 nan 8.370 nan 0.000 0.450 240 G N 1.723 110.501 108.800 -0.036 0.000 2.555 240 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.686 240 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.686 240 G C -0.985 173.717 174.900 -0.328 0.000 1.275 240 G CA -0.926 44.053 45.100 -0.201 0.000 0.871 240 G HN 0.441 nan 8.290 nan 0.000 0.603 241 K N -0.823 119.271 120.400 -0.511 0.000 2.350 241 K HA 0.826 5.146 4.320 -0.000 0.000 0.241 241 K C -1.125 175.038 176.600 -0.728 0.000 0.994 241 K CA -0.735 55.308 56.287 -0.406 0.000 0.839 241 K CB 1.786 34.195 32.500 -0.152 0.000 1.244 241 K HN 0.341 nan 8.250 nan 0.000 0.443 242 F N -0.035 119.959 119.950 0.072 0.000 2.588 242 F HA 0.222 4.749 4.527 -0.000 0.000 0.314 242 F C 0.854 176.678 175.800 0.041 0.000 1.069 242 F CA -0.845 57.186 58.000 0.052 0.000 0.931 242 F CB 1.547 40.579 39.000 0.054 0.000 1.260 242 F HN 0.492 nan 8.300 nan 0.000 0.465 243 D N 0.730 121.250 120.400 0.201 0.000 2.234 243 D HA 0.034 4.674 4.640 -0.000 0.000 0.205 243 D C -0.099 176.269 176.300 0.113 0.000 0.962 243 D CA 1.366 55.437 54.000 0.118 0.000 0.855 243 D CB 0.471 41.317 40.800 0.077 0.000 0.951 243 D HN 0.138 nan 8.370 nan 0.000 0.500 244 L N 0.718 122.023 121.223 0.137 0.000 2.476 244 L HA 0.386 4.725 4.340 -0.000 0.000 0.269 244 L C -1.519 175.371 176.870 0.034 0.000 0.965 244 L CA -0.430 54.450 54.840 0.066 0.000 0.845 244 L CB 1.939 44.018 42.059 0.034 0.000 1.259 244 L HN -0.241 nan 8.230 nan 0.000 0.403 245 I N 5.558 126.131 120.570 0.006 0.000 2.378 245 I HA 0.553 4.723 4.170 -0.000 0.000 0.291 245 I C -0.773 175.333 176.117 -0.020 0.000 0.992 245 I CA -0.872 60.404 61.300 -0.040 0.000 1.154 245 I CB 1.863 39.857 38.000 -0.010 0.000 1.315 245 I HN 0.239 nan 8.210 nan 0.000 0.448 246 V N 5.352 125.246 119.914 -0.033 0.000 2.495 246 V HA 0.805 4.925 4.120 -0.000 0.000 0.298 246 V C -0.091 176.012 176.094 0.015 0.000 1.031 246 V CA -0.531 61.774 62.300 0.009 0.000 0.871 246 V CB 1.621 33.431 31.823 -0.021 0.000 0.988 246 V HN 0.828 nan 8.190 nan 0.000 0.432 247 A N 3.535 126.403 122.820 0.081 0.000 2.476 247 A HA 0.652 4.971 4.320 -0.000 0.000 0.280 247 A C -0.738 176.819 177.584 -0.046 0.000 1.081 247 A CA -0.534 51.492 52.037 -0.018 0.000 0.753 247 A CB 0.931 19.878 19.000 -0.089 0.000 1.248 247 A HN 0.678 nan 8.150 nan 0.000 0.424 248 N N 3.092 121.749 118.700 -0.072 0.000 2.817 248 N HA 0.571 5.311 4.740 -0.000 0.000 0.234 248 N C -0.535 174.905 175.510 -0.116 0.000 1.066 248 N CA -0.278 52.720 53.050 -0.088 0.000 0.926 248 N CB -0.135 38.300 38.487 -0.088 0.000 1.176 248 N HN 0.726 nan 8.380 nan 0.000 0.506 249 I N -1.645 118.844 120.570 -0.135 0.000 3.279 249 I HA 0.487 4.657 4.170 -0.000 0.000 0.315 249 I C -0.608 175.450 176.117 -0.098 0.000 1.225 249 I CA -1.314 59.913 61.300 -0.121 0.000 0.947 249 I CB 1.375 39.292 38.000 -0.139 0.000 1.293 249 I HN -0.093 nan 8.210 nan 0.000 0.468 250 L N 2.113 123.300 121.223 -0.060 0.000 2.514 250 L HA 0.107 4.447 4.340 -0.000 0.000 0.280 250 L C 1.763 178.599 176.870 -0.056 0.000 1.223 250 L CA 0.352 55.181 54.840 -0.018 0.000 0.864 250 L CB 0.736 42.791 42.059 -0.007 0.000 1.118 250 L HN 0.915 nan 8.230 nan 0.000 0.494 251 A N 2.819 125.626 122.820 -0.021 0.000 1.940 251 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 251 A C 2.100 179.648 177.584 -0.061 0.000 1.176 251 A CA 1.768 53.776 52.037 -0.048 0.000 0.631 251 A CB -0.598 18.400 19.000 -0.003 0.000 0.814 251 A HN 0.967 nan 8.150 nan 0.000 0.446 252 E N -0.024 120.152 120.200 -0.039 0.000 2.160 252 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 252 E C 1.764 178.332 176.600 -0.053 0.000 0.991 252 E CA 1.537 57.915 56.400 -0.037 0.000 0.810 252 E CB -0.483 29.203 29.700 -0.023 0.000 0.742 252 E HN 0.679 nan 8.360 nan 0.000 0.466 253 I N 0.852 121.377 120.570 -0.075 0.000 2.480 253 I HA -0.151 4.018 4.170 -0.000 0.000 0.251 253 I C 2.477 178.509 176.117 -0.142 0.000 1.124 253 I CA 0.487 61.732 61.300 -0.092 0.000 1.444 253 I CB -0.195 37.750 38.000 -0.092 0.000 1.098 253 I HN 0.087 nan 8.210 nan 0.000 0.428 254 L N 0.604 121.697 121.223 -0.218 0.000 2.079 254 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 254 L C 2.562 179.320 176.870 -0.187 0.000 1.081 254 L CA 1.385 56.005 54.840 -0.365 0.000 0.752 254 L CB -0.552 41.168 42.059 -0.565 0.000 0.896 254 L HN 0.297 nan 8.230 nan 0.000 0.433 255 L N -0.523 120.643 121.223 -0.095 0.000 2.079 255 L HA -0.249 4.090 4.340 -0.000 0.000 0.210 255 L C 2.115 178.980 176.870 -0.009 0.000 1.081 255 L CA 1.143 55.968 54.840 -0.024 0.000 0.752 255 L CB -0.541 41.510 42.059 -0.012 0.000 0.896 255 L HN 0.326 nan 8.230 nan 0.000 0.433 256 D N -0.451 119.931 120.400 -0.029 0.000 2.194 256 D HA -0.107 4.533 4.640 -0.000 0.000 0.204 256 D C 2.076 178.373 176.300 -0.005 0.000 0.964 256 D CA 0.701 54.694 54.000 -0.012 0.000 0.846 256 D CB 0.069 40.856 40.800 -0.021 0.000 0.962 256 D HN 0.152 nan 8.370 nan 0.000 0.490 257 L N 1.040 122.240 121.223 -0.038 0.000 2.093 257 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 257 L C 2.071 178.975 176.870 0.055 0.000 1.085 257 L CA 1.105 55.933 54.840 -0.020 0.000 0.755 257 L CB -0.451 41.552 42.059 -0.093 0.000 0.904 257 L HN -0.076 nan 8.230 nan 0.000 0.435 258 I N 0.692 121.311 120.570 0.081 0.000 2.113 258 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 258 I C -0.404 175.795 176.117 0.136 0.000 1.064 258 I CA 1.766 63.141 61.300 0.124 0.000 1.320 258 I CB -1.611 36.476 38.000 0.144 0.000 1.028 258 I HN 0.298 nan 8.210 nan 0.000 0.406 259 P HA -0.156 nan 4.420 nan 0.000 0.228 259 P C 0.983 178.379 177.300 0.160 0.000 1.151 259 P CA 1.312 64.499 63.100 0.144 0.000 0.770 259 P CB -0.112 31.649 31.700 0.102 0.000 0.786 260 Q N -0.901 118.991 119.800 0.152 0.000 2.424 260 Q HA 0.120 4.460 4.340 -0.000 0.000 0.204 260 Q C 2.162 178.339 176.000 0.294 0.000 0.933 260 Q CA 0.267 56.193 55.803 0.205 0.000 0.929 260 Q CB -0.201 28.608 28.738 0.118 0.000 1.037 260 Q HN 0.323 nan 8.270 nan 0.000 0.511 261 L N 0.665 122.024 121.223 0.226 0.000 2.027 261 L HA -0.204 4.136 4.340 -0.000 0.000 0.206 261 L C 2.151 179.230 176.870 0.348 0.000 1.074 261 L CA 1.411 56.382 54.840 0.218 0.000 0.745 261 L CB -0.426 41.600 42.059 -0.055 0.000 0.898 261 L HN 0.212 nan 8.230 nan 0.000 0.433 262 D N 0.260 120.901 120.400 0.400 0.000 2.116 262 D HA -0.219 4.421 4.640 -0.000 0.000 0.193 262 D C 2.165 178.558 176.300 0.155 0.000 0.998 262 D CA 1.798 55.970 54.000 0.287 0.000 0.836 262 D CB 0.034 40.933 40.800 0.165 0.000 0.951 262 D HN 0.296 nan 8.370 nan 0.000 0.449 263 S N -2.173 113.593 115.700 0.110 0.000 2.607 263 S HA -0.050 4.420 4.470 -0.000 0.000 0.224 263 S C 0.950 175.415 174.600 -0.224 0.000 0.969 263 S CA 0.357 58.520 58.200 -0.063 0.000 0.927 263 S CB -0.430 62.700 63.200 -0.118 0.000 0.772 263 S HN 0.405 nan 8.310 nan 0.000 0.533 264 H N -0.475 118.672 119.070 0.130 0.000 2.784 264 H HA 0.537 5.093 4.556 -0.000 0.000 0.273 264 H C -0.773 174.674 175.328 0.198 0.000 1.112 264 H CA -0.440 55.712 56.048 0.174 0.000 1.162 264 H CB 0.541 30.459 29.762 0.260 0.000 1.586 264 H HN 0.232 nan 8.280 nan 0.000 0.548 265 L N 1.665 123.020 121.223 0.220 0.000 2.333 265 L HA 0.353 4.693 4.340 -0.000 0.000 0.280 265 L C -0.507 176.423 176.870 0.100 0.000 1.004 265 L CA -0.783 54.173 54.840 0.192 0.000 0.820 265 L CB 0.920 43.119 42.059 0.232 0.000 1.247 265 L HN 0.122 nan 8.230 nan 0.000 0.416 266 N N 2.326 121.070 118.700 0.074 0.000 2.297 266 N HA 0.033 4.772 4.740 -0.000 0.000 0.232 266 N C -0.477 175.054 175.510 0.035 0.000 1.311 266 N CA -0.180 52.888 53.050 0.030 0.000 0.897 266 N CB 0.426 38.925 38.487 0.020 0.000 1.137 266 N HN 0.636 nan 8.380 nan 0.000 0.449 267 E N -0.012 120.196 120.200 0.013 0.000 2.392 267 E HA 0.000 4.350 4.350 -0.000 0.000 0.264 267 E C -0.698 175.912 176.600 0.017 0.000 1.024 267 E CA -0.269 56.136 56.400 0.009 0.000 0.903 267 E CB 0.241 29.939 29.700 -0.002 0.000 0.963 267 E HN 0.358 nan 8.360 nan 0.000 0.432 268 D N 0.790 121.200 120.400 0.017 0.000 3.059 268 D HA -0.138 4.502 4.640 -0.000 0.000 0.220 268 D C 0.456 176.778 176.300 0.037 0.000 1.169 268 D CA 1.478 55.491 54.000 0.022 0.000 0.902 268 D CB -1.694 39.115 40.800 0.015 0.000 1.116 268 D HN 0.710 nan 8.370 nan 0.000 0.417 269 G N -0.077 108.756 108.800 0.056 0.000 2.491 269 G HA2 0.315 4.275 3.960 -0.000 0.000 0.238 269 G HA3 0.315 4.275 3.960 -0.000 0.000 0.238 269 G C 0.080 175.024 174.900 0.074 0.000 1.277 269 G CA -0.129 45.017 45.100 0.076 0.000 0.851 269 G HN 0.110 nan 8.290 nan 0.000 0.573 270 Q N -0.728 119.102 119.800 0.050 0.000 2.387 270 Q HA 0.611 4.951 4.340 -0.000 0.000 0.273 270 Q C -0.993 174.989 176.000 -0.030 0.000 1.089 270 Q CA -0.829 54.982 55.803 0.012 0.000 0.824 270 Q CB 3.072 31.811 28.738 0.002 0.000 1.367 270 Q HN 0.355 nan 8.270 nan 0.000 0.443 271 V N 2.410 122.255 119.914 -0.114 0.000 2.588 271 V HA 0.521 4.641 4.120 -0.000 0.000 0.304 271 V C -0.872 175.079 176.094 -0.239 0.000 1.042 271 V CA -0.602 61.565 62.300 -0.222 0.000 0.877 271 V CB 1.815 33.363 31.823 -0.457 0.000 0.996 271 V HN 0.613 nan 8.190 nan 0.000 0.425 272 I N 5.019 125.511 120.570 -0.130 0.000 2.389 272 I HA 0.505 4.675 4.170 -0.000 0.000 0.288 272 I C -1.123 175.088 176.117 0.157 0.000 0.999 272 I CA -0.236 61.038 61.300 -0.043 0.000 1.129 272 I CB 1.455 39.456 38.000 0.002 0.000 1.288 272 I HN 0.334 nan 8.210 nan 0.000 0.444 273 F N 3.867 123.792 119.950 -0.042 0.000 2.480 273 F HA 0.655 5.182 4.527 -0.000 0.000 0.329 273 F C 0.486 176.278 175.800 -0.014 0.000 1.091 273 F CA -1.003 56.975 58.000 -0.037 0.000 0.972 273 F CB 1.992 40.972 39.000 -0.033 0.000 1.150 273 F HN 0.331 nan 8.300 nan 0.000 0.467 274 S N 0.018 115.807 115.700 0.149 0.000 2.732 274 S HA 0.666 5.136 4.470 -0.000 0.000 0.293 274 S C 0.213 174.828 174.600 0.024 0.000 1.159 274 S CA 0.091 58.340 58.200 0.080 0.000 0.847 274 S CB 1.653 64.865 63.200 0.020 0.000 1.169 274 S HN 1.270 nan 8.310 nan 0.000 0.501 275 G N 0.747 109.562 108.800 0.025 0.000 2.141 275 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.242 275 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.242 275 G C -0.169 174.893 174.900 0.270 0.000 0.982 275 G CA 0.239 45.345 45.100 0.010 0.000 0.662 275 G HN 0.684 nan 8.290 nan 0.000 0.527 276 I N 1.220 121.980 120.570 0.316 0.000 2.342 276 I HA 0.326 4.496 4.170 -0.000 0.000 0.291 276 I C 0.404 176.721 176.117 0.333 0.000 1.010 276 I CA -0.683 60.777 61.300 0.266 0.000 1.308 276 I CB 1.179 39.285 38.000 0.177 0.000 1.400 276 I HN 0.143 nan 8.210 nan 0.000 0.488 277 D N 4.123 124.612 120.400 0.149 0.000 2.345 277 D HA 0.000 4.640 4.640 -0.000 0.000 0.247 277 D C 1.030 177.327 176.300 -0.005 0.000 1.108 277 D CA -0.052 53.900 54.000 -0.079 0.000 0.894 277 D CB 0.715 41.387 40.800 -0.214 0.000 1.203 277 D HN 0.482 nan 8.370 nan 0.000 0.430 278 Y N 2.171 122.407 120.300 -0.108 0.000 2.315 278 Y HA -0.107 4.443 4.550 -0.000 0.000 0.288 278 Y C 1.296 177.173 175.900 -0.038 0.000 1.154 278 Y CA 0.901 58.972 58.100 -0.049 0.000 1.229 278 Y CB -0.399 38.026 38.460 -0.059 0.000 0.980 278 Y HN 0.367 nan 8.280 nan 0.000 0.540 279 L N 0.390 121.163 121.223 -0.750 0.000 2.291 279 L HA -0.123 4.217 4.340 -0.000 0.000 0.214 279 L C 2.042 178.764 176.870 -0.246 0.000 1.120 279 L CA 1.130 55.626 54.840 -0.574 0.000 0.799 279 L CB -0.425 41.284 42.059 -0.583 0.000 0.925 279 L HN 0.349 nan 8.230 nan 0.000 0.446 280 Q N -0.676 119.028 119.800 -0.159 0.000 2.360 280 Q HA -0.044 4.295 4.340 -0.000 0.000 0.202 280 Q C 1.945 177.933 176.000 -0.020 0.000 0.915 280 Q CA 0.039 55.800 55.803 -0.070 0.000 0.943 280 Q CB 0.260 28.974 28.738 -0.040 0.000 1.064 280 Q HN 0.318 nan 8.270 nan 0.000 0.511 281 L N 1.721 122.940 121.223 -0.007 0.000 2.012 281 L HA -0.090 4.249 4.340 -0.000 0.000 0.210 281 L C -1.002 175.889 176.870 0.035 0.000 1.073 281 L CA 1.983 56.846 54.840 0.040 0.000 0.748 281 L CB -0.881 41.219 42.059 0.068 0.000 0.891 281 L HN 0.039 nan 8.230 nan 0.000 0.431 282 P HA -0.209 nan 4.420 nan 0.000 0.217 282 P C 1.418 178.731 177.300 0.023 0.000 1.148 282 P CA 1.618 64.728 63.100 0.018 0.000 0.828 282 P CB -0.025 31.676 31.700 0.001 0.000 0.783 283 K N -0.770 119.639 120.400 0.016 0.000 2.155 283 K HA -0.064 4.256 4.320 -0.000 0.000 0.203 283 K C 1.897 178.522 176.600 0.042 0.000 1.052 283 K CA 0.899 57.199 56.287 0.021 0.000 0.948 283 K CB -0.290 32.214 32.500 0.007 0.000 0.728 283 K HN -0.038 nan 8.250 nan 0.000 0.448 284 I N 1.687 122.289 120.570 0.054 0.000 2.202 284 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 284 I C 1.869 178.045 176.117 0.098 0.000 1.091 284 I CA 1.544 62.898 61.300 0.090 0.000 1.368 284 I CB -0.946 37.124 38.000 0.117 0.000 1.058 284 I HN 0.278 nan 8.210 nan 0.000 0.410 285 E N 0.355 120.602 120.200 0.079 0.000 2.085 285 E HA -0.295 4.054 4.350 -0.000 0.000 0.194 285 E C 2.129 178.771 176.600 0.069 0.000 0.994 285 E CA 1.260 57.703 56.400 0.072 0.000 0.801 285 E CB -0.182 29.553 29.700 0.058 0.000 0.743 285 E HN 0.515 nan 8.360 nan 0.000 0.453 286 Q N 0.461 120.296 119.800 0.059 0.000 2.020 286 Q HA -0.190 4.149 4.340 -0.000 0.000 0.202 286 Q C 2.174 178.215 176.000 0.067 0.000 0.982 286 Q CA 1.623 57.458 55.803 0.054 0.000 0.838 286 Q CB -0.148 28.614 28.738 0.041 0.000 0.899 286 Q HN 0.259 nan 8.270 nan 0.000 0.423 287 A N 0.359 123.224 122.820 0.076 0.000 1.969 287 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 287 A C 2.012 179.672 177.584 0.128 0.000 1.169 287 A CA 1.010 53.101 52.037 0.091 0.000 0.635 287 A CB -0.551 18.501 19.000 0.086 0.000 0.810 287 A HN 0.439 nan 8.150 nan 0.000 0.445 288 L N -0.892 120.411 121.223 0.134 0.000 2.027 288 L HA -0.156 4.184 4.340 -0.000 0.000 0.206 288 L C 3.118 180.100 176.870 0.188 0.000 1.074 288 L CA 1.028 55.976 54.840 0.180 0.000 0.745 288 L CB -0.548 41.587 42.059 0.126 0.000 0.898 288 L HN 0.415 nan 8.230 nan 0.000 0.433 289 A N 0.030 122.920 122.820 0.117 0.000 1.883 289 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 289 A C 2.127 179.751 177.584 0.066 0.000 1.186 289 A CA 1.817 53.902 52.037 0.080 0.000 0.624 289 A CB -0.536 18.500 19.000 0.060 0.000 0.822 289 A HN 0.454 nan 8.150 nan 0.000 0.444 290 E N -0.198 120.046 120.200 0.073 0.000 2.333 290 E HA -0.101 4.248 4.350 -0.000 0.000 0.198 290 E C 0.658 177.298 176.600 0.067 0.000 1.007 290 E CA 0.788 57.224 56.400 0.061 0.000 0.845 290 E CB -0.075 29.661 29.700 0.060 0.000 0.766 290 E HN 0.549 nan 8.360 nan 0.000 0.507 291 N N 0.135 118.903 118.700 0.113 0.000 2.238 291 N HA -0.001 4.739 4.740 -0.000 0.000 0.222 291 N C -0.324 175.163 175.510 -0.039 0.000 1.133 291 N CA 0.102 53.230 53.050 0.131 0.000 0.854 291 N CB 1.202 39.877 38.487 0.313 0.000 1.041 291 N HN -0.113 nan 8.380 nan 0.000 0.510 292 S N 0.226 115.878 115.700 -0.081 0.000 3.749 292 S HA -0.193 4.277 4.470 -0.000 0.000 0.348 292 S C -0.473 173.864 174.600 -0.439 0.000 1.045 292 S CA 0.294 58.352 58.200 -0.236 0.000 1.051 292 S CB -1.771 61.256 63.200 -0.288 0.000 0.898 292 S HN 0.292 nan 8.310 nan 0.000 0.472 293 F N 1.324 121.248 119.950 -0.044 0.000 2.538 293 F HA 0.633 5.160 4.527 -0.000 0.000 0.325 293 F C 0.416 176.188 175.800 -0.046 0.000 1.066 293 F CA -0.450 57.516 58.000 -0.056 0.000 0.946 293 F CB 1.690 40.655 39.000 -0.059 0.000 1.199 293 F HN 0.419 nan 8.300 nan 0.000 0.473 294 Q N 1.457 121.353 119.800 0.160 0.000 2.413 294 Q HA 0.722 5.062 4.340 -0.000 0.000 0.276 294 Q C -1.580 174.454 176.000 0.056 0.000 1.099 294 Q CA -0.895 54.956 55.803 0.080 0.000 0.814 294 Q CB 2.653 31.417 28.738 0.043 0.000 1.379 294 Q HN 0.635 nan 8.270 nan 0.000 0.436 295 I N 2.578 123.168 120.570 0.034 0.000 2.312 295 I HA 0.103 4.273 4.170 -0.000 0.000 0.291 295 I C 0.087 176.213 176.117 0.015 0.000 1.031 295 I CA -0.377 60.930 61.300 0.012 0.000 1.293 295 I CB 1.038 39.050 38.000 0.019 0.000 1.403 295 I HN 0.739 nan 8.210 nan 0.000 0.484 296 D N 5.206 125.610 120.400 0.006 0.000 2.240 296 D HA 0.098 4.738 4.640 -0.000 0.000 0.206 296 D C 0.093 176.400 176.300 0.011 0.000 0.963 296 D CA 1.027 55.033 54.000 0.010 0.000 0.863 296 D CB 0.769 41.572 40.800 0.006 0.000 0.973 296 D HN 0.203 nan 8.370 nan 0.000 0.501 297 L N 0.317 121.545 121.223 0.008 0.000 2.470 297 L HA 0.337 4.677 4.340 -0.000 0.000 0.268 297 L C -1.227 175.656 176.870 0.022 0.000 0.964 297 L CA -0.635 54.214 54.840 0.015 0.000 0.839 297 L CB 2.261 44.327 42.059 0.013 0.000 1.276 297 L HN -0.344 nan 8.230 nan 0.000 0.403 298 K N 5.506 125.925 120.400 0.031 0.000 2.274 298 K HA 0.721 5.041 4.320 -0.000 0.000 0.262 298 K C -1.412 175.217 176.600 0.048 0.000 0.961 298 K CA -0.514 55.800 56.287 0.045 0.000 0.833 298 K CB 1.232 33.762 32.500 0.049 0.000 1.102 298 K HN 0.780 nan 8.250 nan 0.000 0.436 299 M N 3.625 123.261 119.600 0.061 0.000 2.383 299 M HA 0.410 4.890 4.480 -0.000 0.000 0.325 299 M C -0.642 175.706 176.300 0.080 0.000 1.092 299 M CA -0.732 54.605 55.300 0.062 0.000 0.961 299 M CB 2.206 34.843 32.600 0.062 0.000 1.672 299 M HN 0.483 nan 8.290 nan 0.000 0.438 300 R N 2.067 122.607 120.500 0.067 0.000 2.502 300 R HA 0.810 5.150 4.340 -0.000 0.000 0.300 300 R C -1.874 174.463 176.300 0.062 0.000 0.984 300 R CA -0.320 55.824 56.100 0.072 0.000 0.882 300 R CB 1.575 31.898 30.300 0.038 0.000 1.180 300 R HN 0.831 nan 8.270 nan 0.000 0.444 301 A N 3.550 126.432 122.820 0.103 0.000 2.332 301 A HA 0.662 4.982 4.320 -0.000 0.000 0.300 301 A C 0.597 178.247 177.584 0.110 0.000 1.153 301 A CA 0.010 52.103 52.037 0.092 0.000 0.764 301 A CB 1.182 20.247 19.000 0.108 0.000 1.174 301 A HN 1.119 nan 8.150 nan 0.000 0.467 302 G N 2.601 111.414 108.800 0.021 0.000 2.629 302 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.313 302 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.313 302 G C 0.921 175.732 174.900 -0.148 0.000 1.217 302 G CA 0.935 46.008 45.100 -0.045 0.000 0.994 302 G HN 0.892 nan 8.290 nan 0.000 0.549 303 R N -0.429 119.925 120.500 -0.243 0.000 2.300 303 R HA 0.192 4.532 4.340 -0.000 0.000 0.199 303 R C 0.372 176.536 176.300 -0.227 0.000 0.920 303 R CA 0.003 55.915 56.100 -0.313 0.000 1.046 303 R CB 0.236 30.318 30.300 -0.363 0.000 0.984 303 R HN 0.429 nan 8.270 nan 0.000 0.493 304 W N 0.971 122.308 121.300 0.061 0.000 2.316 304 W HA 0.351 5.011 4.660 -0.000 0.000 0.321 304 W C 0.063 176.623 176.519 0.068 0.000 1.203 304 W CA -0.725 56.662 57.345 0.069 0.000 1.214 304 W CB 0.764 30.252 29.460 0.047 0.000 1.169 304 W HN -0.209 nan 8.180 nan 0.000 0.561 305 I N 2.755 123.541 120.570 0.359 0.000 2.465 305 I HA 0.486 4.656 4.170 -0.000 0.000 0.291 305 I C 0.416 176.657 176.117 0.205 0.000 1.014 305 I CA -0.605 60.832 61.300 0.229 0.000 1.093 305 I CB 0.930 39.045 38.000 0.192 0.000 1.267 305 I HN 0.553 nan 8.210 nan 0.000 0.431 306 G N 6.386 115.278 108.800 0.153 0.000 2.448 306 G HA2 0.802 4.762 3.960 -0.000 0.000 0.324 306 G HA3 0.802 4.762 3.960 -0.000 0.000 0.324 306 G C -1.194 173.768 174.900 0.104 0.000 1.203 306 G CA -0.490 44.686 45.100 0.126 0.000 0.954 306 G HN 0.439 nan 8.290 nan 0.000 0.480 307 L N 0.652 121.933 121.223 0.098 0.000 2.431 307 L HA 0.703 5.043 4.340 -0.000 0.000 0.266 307 L C 0.023 176.878 176.870 -0.025 0.000 0.978 307 L CA -1.107 53.757 54.840 0.040 0.000 0.822 307 L CB 2.479 44.561 42.059 0.038 0.000 1.310 307 L HN 0.649 nan 8.230 nan 0.000 0.409 308 A N 4.093 126.891 122.820 -0.037 0.000 2.288 308 A HA 0.883 5.203 4.320 -0.000 0.000 0.320 308 A C -0.781 176.751 177.584 -0.086 0.000 1.217 308 A CA -0.296 51.704 52.037 -0.063 0.000 0.840 308 A CB 0.573 19.557 19.000 -0.026 0.000 1.179 308 A HN 0.622 nan 8.150 nan 0.000 0.504 309 I N 1.905 122.390 120.570 -0.142 0.000 2.608 309 I HA 0.565 4.735 4.170 -0.000 0.000 0.295 309 I C 0.275 176.364 176.117 -0.047 0.000 1.049 309 I CA -0.146 61.068 61.300 -0.143 0.000 1.063 309 I CB 2.653 40.428 38.000 -0.375 0.000 1.248 309 I HN 0.796 nan 8.210 nan 0.000 0.424 310 S N 4.279 120.022 115.700 0.070 0.000 2.671 310 S HA 0.626 5.096 4.470 -0.000 0.000 0.277 310 S C -0.681 174.054 174.600 0.225 0.000 1.165 310 S CA -1.208 57.076 58.200 0.141 0.000 0.822 310 S CB 1.652 64.887 63.200 0.058 0.000 1.150 310 S HN 0.485 nan 8.310 nan 0.000 0.479 311 R N 0.815 121.374 120.500 0.098 0.000 2.590 311 R HA 0.224 4.563 4.340 -0.000 0.000 0.274 311 R C 0.029 176.228 176.300 -0.168 0.000 1.061 311 R CA -0.233 55.766 56.100 -0.169 0.000 1.081 311 R CB 0.393 30.556 30.300 -0.228 0.000 0.984 311 R HN 0.600 nan 8.270 nan 0.000 0.448 312 K N 3.258 123.493 120.400 -0.276 0.000 2.379 312 K HA -0.037 4.283 4.320 -0.000 0.000 0.284 312 K C -0.299 176.010 176.600 -0.485 0.000 1.044 312 K CA 0.203 56.340 56.287 -0.250 0.000 0.974 312 K CB 0.180 32.553 32.500 -0.211 0.000 0.962 312 K HN 0.729 nan 8.250 nan 0.000 0.474 313 H N 0.000 119.050 119.070 -0.034 0.000 2.539 313 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 313 H CA 0.000 56.031 56.048 -0.029 0.000 1.023 313 H CB 0.000 29.747 29.762 -0.025 0.000 1.292 313 H HN 0.000 nan 8.280 nan 0.000 0.496