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 1dd7_1_A DATA FIRST_RESID 114 DATA SEQUENCE MNPKSLTRGP RDKPTPLEEL LPHAIEFINQ YYGSFKEAKI EEHLARLEAV DATA SEQUENCE TKEIETTGTY QLTLDELIFA TKMAWRNAPR CIGRIQWSNL QVFDARNCST DATA SEQUENCE AQEMFQHICR HILYATNNGN IRSAITVFPQ RSDGKHDFRL WNSQLIRYAG DATA SEQUENCE YQXXXXTIRG DAATLEFTQL CIDLGWKPRY GRFDVLPLVL QADGQDPEVF DATA SEQUENCE EIPPDLVLEV TMXXXXXXXX XELGLKWYAL PAVANMLLEV GGLEFPACPF DATA SEQUENCE NGWYMXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXN DATA SEQUENCE VAVLHSFQKQ NVTIMDHHTA SESFMKHMQN EYXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXVLSPFY YYQIEPWKTH IWQN 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 114 M HA 0.000 nan 4.480 nan 0.000 0.227 114 M C 0.000 176.303 176.300 0.005 0.000 1.140 114 M CA 0.000 55.303 55.300 0.005 0.000 0.988 114 M CB 0.000 32.604 32.600 0.007 0.000 1.302 115 N N 0.099 118.802 118.700 0.004 0.000 2.651 115 N HA 0.269 nan 4.740 nan 0.000 0.277 115 N C -2.839 172.672 175.510 0.002 0.000 1.787 115 N CA -0.779 52.273 53.050 0.003 0.000 0.818 115 N CB -0.423 38.065 38.487 0.002 0.000 1.316 115 N HN -0.011 8.371 8.380 0.004 0.000 0.503 116 P HA 0.091 nan 4.420 nan 0.000 0.274 116 P C -0.931 176.372 177.300 0.006 0.000 1.231 116 P CA -0.244 62.859 63.100 0.006 0.000 0.790 116 P CB 0.744 32.452 31.700 0.014 0.000 0.951 117 K N -0.323 120.075 120.400 -0.002 0.000 2.090 117 K HA 0.105 nan 4.320 nan 0.000 0.249 117 K C -0.376 176.246 176.600 0.037 0.000 0.995 117 K CA -0.599 55.691 56.287 0.004 0.000 0.914 117 K CB 0.850 33.334 32.500 -0.026 0.000 1.057 117 K HN -0.110 8.132 8.250 -0.013 0.000 0.462 118 S N 0.146 115.883 115.700 0.062 0.000 2.549 118 S HA -0.059 nan 4.470 nan 0.000 0.279 118 S C 0.609 175.336 174.600 0.212 0.000 1.321 118 S CA -0.422 57.841 58.200 0.106 0.000 1.054 118 S CB 0.550 63.799 63.200 0.081 0.000 0.899 118 S HN 0.126 8.464 8.310 0.046 0.000 0.497 119 L N 4.476 125.851 121.223 0.253 0.000 2.592 119 L HA 0.140 nan 4.340 nan 0.000 0.227 119 L C -0.831 176.386 176.870 0.579 0.000 1.127 119 L CA -0.603 54.482 54.840 0.408 0.000 0.884 119 L CB 0.120 42.413 42.059 0.390 0.000 1.065 119 L HN 0.147 8.490 8.230 0.189 0.000 0.457 120 T N 0.890 115.688 114.554 0.407 0.000 2.824 120 T HA 0.470 nan 4.350 nan 0.000 0.280 120 T C -1.265 173.519 174.700 0.141 0.000 0.995 120 T CA -0.218 62.063 62.100 0.302 0.000 1.009 120 T CB 1.138 70.093 68.868 0.145 0.000 0.955 120 T HN -0.702 7.638 8.240 0.285 0.071 0.452 121 R N 7.367 127.883 120.500 0.026 0.000 2.412 121 R HA 0.317 nan 4.340 nan 0.000 0.304 121 R C -0.453 175.785 176.300 -0.103 0.000 1.066 121 R CA -2.083 53.886 56.100 -0.218 0.000 0.923 121 R CB 1.505 31.470 30.300 -0.558 0.000 1.156 121 R HN 0.280 8.626 8.270 0.126 0.000 0.513 122 G N 5.541 114.287 108.800 -0.090 0.000 2.570 122 G HA2 0.238 nan 3.960 nan 0.000 0.276 122 G HA3 0.238 nan 3.960 nan 0.000 0.276 122 G C -2.023 172.832 174.900 -0.076 0.000 1.346 122 G CA -1.422 43.634 45.100 -0.073 0.000 1.034 122 G HN 0.162 8.392 8.290 -0.100 0.000 0.512 123 P HA 0.240 nan 4.420 nan 0.000 0.276 123 P C -1.320 175.948 177.300 -0.053 0.000 1.252 123 P CA -0.238 62.826 63.100 -0.061 0.000 0.802 123 P CB 0.636 32.297 31.700 -0.065 0.000 1.035 124 R N 0.703 121.177 120.500 -0.043 0.000 2.795 124 R HA 0.278 nan 4.340 nan 0.000 0.275 124 R C -1.312 174.973 176.300 -0.025 0.000 0.981 124 R CA -1.017 55.062 56.100 -0.034 0.000 0.917 124 R CB 2.926 33.207 30.300 -0.031 0.000 1.202 124 R HN 0.226 8.472 8.270 -0.040 0.000 0.469 125 D N -1.835 118.553 120.400 -0.019 0.000 2.479 125 D HA 0.047 nan 4.640 nan 0.000 0.218 125 D C -1.030 175.270 176.300 -0.001 0.000 1.177 125 D CA 0.118 54.109 54.000 -0.016 0.000 0.830 125 D CB 0.880 41.667 40.800 -0.021 0.000 1.014 125 D HN 0.017 8.376 8.370 -0.018 0.000 0.503 126 K N -2.316 118.086 120.400 0.002 0.000 2.568 126 K HA 0.317 nan 4.320 nan 0.000 0.273 126 K C -3.009 173.596 176.600 0.008 0.000 0.951 126 K CA -2.459 53.834 56.287 0.011 0.000 0.854 126 K CB 0.388 32.892 32.500 0.008 0.000 1.424 126 K HN -0.862 7.319 8.250 -0.004 0.066 0.427 127 P HA -0.067 nan 4.420 nan 0.000 0.271 127 P C -0.309 176.997 177.300 0.009 0.000 1.238 127 P CA -0.061 63.044 63.100 0.008 0.000 0.794 127 P CB 0.221 31.928 31.700 0.013 0.000 0.959 128 T N 3.237 117.799 114.554 0.012 0.000 2.884 128 T HA 0.202 nan 4.350 nan 0.000 0.298 128 T C -1.725 172.997 174.700 0.037 0.000 0.998 128 T CA -0.711 61.405 62.100 0.027 0.000 1.124 128 T CB 0.084 68.975 68.868 0.039 0.000 0.931 128 T HN 0.110 8.354 8.240 0.007 0.000 0.531 129 P HA 0.096 nan 4.420 nan 0.000 0.268 129 P C 0.613 177.937 177.300 0.040 0.000 1.204 129 P CA -0.461 62.657 63.100 0.030 0.000 0.768 129 P CB 0.750 32.464 31.700 0.024 0.000 0.842 130 L N 3.058 124.301 121.223 0.034 0.000 2.187 130 L HA -0.402 nan 4.340 nan 0.000 0.213 130 L C 1.701 178.585 176.870 0.023 0.000 1.100 130 L CA 3.064 57.927 54.840 0.038 0.000 0.765 130 L CB -0.687 41.390 42.059 0.029 0.000 0.904 130 L HN 0.423 8.670 8.230 0.029 0.000 0.437 131 E N -1.833 118.373 120.200 0.011 0.000 2.418 131 E HA -0.173 nan 4.350 nan 0.000 0.197 131 E C 0.696 177.284 176.600 -0.020 0.000 1.026 131 E CA 2.203 58.600 56.400 -0.006 0.000 0.862 131 E CB -0.868 28.828 29.700 -0.007 0.000 0.799 131 E HN 0.364 8.704 8.360 0.015 0.028 0.518 132 E N -0.856 119.349 120.200 0.008 0.000 2.206 132 E HA -0.060 nan 4.350 nan 0.000 0.195 132 E C 1.631 178.264 176.600 0.055 0.000 0.935 132 E CA 0.585 56.993 56.400 0.014 0.000 0.875 132 E CB 1.042 30.789 29.700 0.077 0.000 0.841 132 E HN -0.212 7.960 8.360 0.026 0.204 0.477 133 L N 1.138 122.433 121.223 0.120 0.000 2.017 133 L HA -0.300 nan 4.340 nan 0.000 0.208 133 L C 1.370 178.323 176.870 0.138 0.000 1.073 133 L CA 3.024 57.980 54.840 0.192 0.000 0.745 133 L CB -0.115 42.047 42.059 0.171 0.000 0.894 133 L HN 0.316 8.493 8.230 0.091 0.108 0.432 134 L N -1.195 120.055 121.223 0.045 0.000 1.978 134 L HA -0.336 nan 4.340 nan 0.000 0.218 134 L C -0.992 175.865 176.870 -0.021 0.000 1.075 134 L CA 5.722 60.561 54.840 -0.002 0.000 0.767 134 L CB -2.908 39.140 42.059 -0.019 0.000 0.890 134 L HN -0.023 8.230 8.230 0.038 0.000 0.434 135 P HA -0.236 nan 4.420 nan 0.000 0.216 135 P C 1.733 179.006 177.300 -0.043 0.000 1.150 135 P CA 2.932 65.968 63.100 -0.108 0.000 0.843 135 P CB -0.788 30.788 31.700 -0.207 0.000 0.787 136 H N -1.164 117.956 119.070 0.083 0.000 2.326 136 H HA -0.176 nan 4.556 nan 0.000 0.301 136 H C 2.141 177.578 175.328 0.181 0.000 1.081 136 H CA 2.729 58.852 56.048 0.126 0.000 1.334 136 H CB -0.572 29.263 29.762 0.123 0.000 1.385 136 H HN -0.818 7.349 8.280 -0.153 0.021 0.504 137 A N -0.291 122.691 122.820 0.270 0.000 1.883 137 A HA -0.317 nan 4.320 nan 0.000 0.217 137 A C 2.102 179.774 177.584 0.146 0.000 1.186 137 A CA 3.252 55.382 52.037 0.154 0.000 0.624 137 A CB -0.798 18.035 19.000 -0.279 0.000 0.822 137 A HN 0.322 8.621 8.150 0.248 0.000 0.444 138 I N -1.974 118.648 120.570 0.087 0.000 2.208 138 I HA -0.563 nan 4.170 nan 0.000 0.245 138 I C 2.095 178.305 176.117 0.155 0.000 1.097 138 I CA 4.079 65.438 61.300 0.098 0.000 1.363 138 I CB -0.242 37.789 38.000 0.052 0.000 1.051 138 I HN 0.188 8.430 8.210 0.055 0.000 0.413 139 E N -0.119 120.186 120.200 0.176 0.000 2.150 139 E HA -0.292 nan 4.350 nan 0.000 0.193 139 E C 1.837 178.569 176.600 0.219 0.000 0.985 139 E CA 2.243 58.752 56.400 0.182 0.000 0.814 139 E CB -0.638 29.172 29.700 0.183 0.000 0.752 139 E HN -0.549 7.918 8.360 0.178 0.000 0.466 140 F N 1.473 121.529 119.950 0.176 0.000 2.128 140 F HA -0.174 nan 4.527 nan 0.000 0.295 140 F C 1.557 177.480 175.800 0.206 0.000 1.100 140 F CA 2.996 61.118 58.000 0.203 0.000 1.260 140 F CB 0.281 39.416 39.000 0.225 0.000 1.009 140 F HN -0.531 7.901 8.300 0.400 0.108 0.476 141 I N -1.533 118.979 120.570 -0.096 0.000 2.335 141 I HA -0.590 nan 4.170 nan 0.000 0.251 141 I C 1.968 178.026 176.117 -0.099 0.000 1.129 141 I CA 2.224 63.483 61.300 -0.068 0.000 1.402 141 I CB -1.902 36.223 38.000 0.208 0.000 1.069 141 I HN 0.081 8.401 8.210 0.183 0.000 0.424 142 N N 0.311 119.005 118.700 -0.010 0.000 2.039 142 N HA -0.393 nan 4.740 nan 0.000 0.193 142 N C 2.010 177.432 175.510 -0.147 0.000 1.044 142 N CA 3.744 56.774 53.050 -0.033 0.000 0.847 142 N CB 0.319 38.880 38.487 0.123 0.000 1.030 142 N HN -0.191 8.142 8.380 0.082 0.097 0.422 143 Q N -1.170 118.575 119.800 -0.092 0.000 2.224 143 Q HA -0.332 nan 4.340 nan 0.000 0.203 143 Q C 2.547 178.385 176.000 -0.270 0.000 0.970 143 Q CA 2.640 58.398 55.803 -0.074 0.000 0.865 143 Q CB -0.311 28.485 28.738 0.096 0.000 0.922 143 Q HN -0.251 8.007 8.270 -0.021 0.000 0.445 144 Y N 2.477 122.356 120.300 -0.702 0.000 2.133 144 Y HA -0.452 nan 4.550 nan 0.000 0.287 144 Y C 1.392 176.684 175.900 -1.013 0.000 1.134 144 Y CA 3.509 60.829 58.100 -1.300 0.000 1.133 144 Y CB 0.190 37.812 38.460 -1.397 0.000 0.987 144 Y HN 0.250 8.121 8.280 -0.493 0.113 0.502 145 Y N -2.601 117.268 120.300 -0.720 0.000 2.373 145 Y HA -0.249 nan 4.550 nan 0.000 0.293 145 Y C 3.025 178.692 175.900 -0.389 0.000 1.129 145 Y CA 3.356 61.151 58.100 -0.509 0.000 1.226 145 Y CB -0.290 37.823 38.460 -0.577 0.000 1.000 145 Y HN 0.148 8.171 8.280 -0.428 0.000 0.549 146 G N -2.745 105.886 108.800 -0.282 0.000 2.471 146 G HA2 -0.280 nan 3.960 nan 0.000 0.219 146 G HA3 -0.280 nan 3.960 nan 0.000 0.219 146 G C 0.320 175.058 174.900 -0.270 0.000 1.125 146 G CA 1.315 46.311 45.100 -0.173 0.000 0.775 146 G HN 0.078 7.954 8.290 -0.339 0.210 0.548 147 S N 0.578 115.935 115.700 -0.571 0.000 2.469 147 S HA -0.203 nan 4.470 nan 0.000 0.238 147 S C 0.874 175.066 174.600 -0.680 0.000 0.998 147 S CA 2.276 60.076 58.200 -0.667 0.000 0.957 147 S CB 0.182 62.835 63.200 -0.912 0.000 0.764 147 S HN -0.559 7.170 8.310 -0.728 0.144 0.514 148 F N 3.008 122.821 119.950 -0.229 0.000 2.753 148 F HA 0.267 nan 4.527 nan 0.000 0.314 148 F C -0.384 175.364 175.800 -0.085 0.000 1.215 148 F CA -2.098 55.813 58.000 -0.148 0.000 1.243 148 F CB -1.551 37.358 39.000 -0.153 0.000 1.400 148 F HN -0.437 7.393 8.300 -0.491 0.174 0.548 149 K N 0.817 121.221 120.400 0.006 0.000 2.303 149 K HA -0.571 nan 4.320 nan 0.000 0.196 149 K C -0.364 176.259 176.600 0.039 0.000 0.688 149 K CA 3.350 59.642 56.287 0.009 0.000 1.007 149 K CB -0.205 32.300 32.500 0.009 0.000 0.582 149 K HN -0.628 7.490 8.250 -0.066 0.092 0.876 150 E N -2.054 118.172 120.200 0.043 0.000 2.472 150 E HA 0.099 nan 4.350 nan 0.000 0.196 150 E C -0.680 175.948 176.600 0.047 0.000 1.033 150 E CA -0.378 56.045 56.400 0.039 0.000 0.886 150 E CB -0.200 29.514 29.700 0.023 0.000 0.944 150 E HN 0.115 8.500 8.360 0.041 0.000 0.492 151 A N 0.343 123.206 122.820 0.071 0.000 2.332 151 A HA 0.150 nan 4.320 nan 0.000 0.258 151 A C -1.103 176.514 177.584 0.055 0.000 1.087 151 A CA -0.276 51.793 52.037 0.054 0.000 0.802 151 A CB 0.539 19.570 19.000 0.053 0.000 1.042 151 A HN -0.355 7.693 8.150 0.092 0.156 0.489 152 K N -2.792 117.600 120.400 -0.012 0.000 3.278 152 K HA -0.360 nan 4.320 nan 0.000 0.270 152 K C 0.323 176.899 176.600 -0.040 0.000 0.955 152 K CA 0.820 57.081 56.287 -0.044 0.000 0.723 152 K CB -2.657 29.784 32.500 -0.098 0.000 1.382 152 K HN 0.226 8.460 8.250 -0.027 0.000 0.461 153 I N -0.004 120.551 120.570 -0.025 0.000 2.439 153 I HA -0.456 nan 4.170 nan 0.000 0.251 153 I C 1.718 177.778 176.117 -0.095 0.000 1.139 153 I CA 3.309 64.593 61.300 -0.027 0.000 1.438 153 I CB -0.181 37.809 38.000 -0.017 0.000 1.085 153 I HN 0.521 8.719 8.210 -0.020 0.000 0.427 154 E N 0.300 120.443 120.200 -0.094 0.000 2.152 154 E HA -0.258 nan 4.350 nan 0.000 0.192 154 E C 1.668 178.183 176.600 -0.142 0.000 0.983 154 E CA 3.227 59.565 56.400 -0.104 0.000 0.818 154 E CB -0.368 29.288 29.700 -0.074 0.000 0.758 154 E HN 0.340 8.641 8.360 -0.073 0.015 0.467 155 E N -1.507 118.588 120.200 -0.175 0.000 2.072 155 E HA -0.237 nan 4.350 nan 0.000 0.191 155 E C 1.836 178.112 176.600 -0.541 0.000 0.985 155 E CA 2.747 59.005 56.400 -0.237 0.000 0.801 155 E CB -0.770 28.842 29.700 -0.146 0.000 0.750 155 E HN 0.386 8.533 8.360 -0.147 0.125 0.452 156 H N 1.198 119.736 119.070 -0.887 0.000 2.293 156 H HA -0.284 nan 4.556 nan 0.000 0.300 156 H C 2.350 177.398 175.328 -0.467 0.000 1.082 156 H CA 2.756 58.163 56.048 -1.069 0.000 1.308 156 H CB 0.447 29.855 29.762 -0.589 0.000 1.375 156 H HN -0.384 7.548 8.280 -0.410 0.103 0.495 157 L N -2.448 118.597 121.223 -0.297 0.000 2.042 157 L HA -0.467 nan 4.340 nan 0.000 0.210 157 L C 2.074 178.856 176.870 -0.146 0.000 1.076 157 L CA 2.929 57.616 54.840 -0.255 0.000 0.749 157 L CB -0.313 41.624 42.059 -0.202 0.000 0.893 157 L HN -0.196 7.875 8.230 -0.265 0.000 0.432 158 A N -1.398 121.347 122.820 -0.125 0.000 1.858 158 A HA -0.351 nan 4.320 nan 0.000 0.216 158 A C 1.837 179.405 177.584 -0.027 0.000 1.190 158 A CA 3.119 55.115 52.037 -0.068 0.000 0.617 158 A CB -0.955 18.009 19.000 -0.059 0.000 0.827 158 A HN -0.353 7.705 8.150 -0.154 0.000 0.443 159 R N -1.074 119.417 120.500 -0.015 0.000 2.091 159 R HA -0.286 nan 4.340 nan 0.000 0.238 159 R C 2.237 178.581 176.300 0.074 0.000 1.136 159 R CA 2.045 58.203 56.100 0.096 0.000 0.959 159 R CB -0.783 29.679 30.300 0.270 0.000 0.856 159 R HN -0.388 7.828 8.270 -0.091 0.000 0.437 160 L N -1.410 119.839 121.223 0.043 0.000 2.012 160 L HA -0.467 nan 4.340 nan 0.000 0.210 160 L C 2.206 179.065 176.870 -0.019 0.000 1.073 160 L CA 3.384 58.231 54.840 0.012 0.000 0.748 160 L CB -0.690 41.344 42.059 -0.042 0.000 0.891 160 L HN 0.101 8.263 8.230 0.015 0.077 0.431 161 E N -1.746 118.437 120.200 -0.027 0.000 2.051 161 E HA -0.424 nan 4.350 nan 0.000 0.192 161 E C 2.351 178.946 176.600 -0.008 0.000 0.991 161 E CA 3.445 59.831 56.400 -0.024 0.000 0.799 161 E CB -0.281 29.402 29.700 -0.028 0.000 0.748 161 E HN -0.417 7.920 8.360 -0.039 0.000 0.449 162 A N -0.143 122.682 122.820 0.008 0.000 1.877 162 A HA -0.230 nan 4.320 nan 0.000 0.216 162 A C 2.534 180.134 177.584 0.026 0.000 1.186 162 A CA 3.279 55.331 52.037 0.025 0.000 0.620 162 A CB -0.648 18.379 19.000 0.045 0.000 0.822 162 A HN -0.077 8.078 8.150 0.009 0.000 0.443 163 V N -1.874 118.045 119.914 0.008 0.000 2.295 163 V HA -0.528 nan 4.120 nan 0.000 0.246 163 V C 2.141 178.190 176.094 -0.074 0.000 1.049 163 V CA 5.054 67.322 62.300 -0.055 0.000 1.024 163 V CB -0.923 30.794 31.823 -0.176 0.000 0.648 163 V HN 0.274 8.473 8.190 0.015 0.000 0.447 164 T N 1.679 116.196 114.554 -0.062 0.000 2.708 164 T HA -0.388 nan 4.350 nan 0.000 0.266 164 T C 1.514 176.207 174.700 -0.012 0.000 1.037 164 T CA 4.833 66.907 62.100 -0.044 0.000 1.146 164 T CB -0.608 68.239 68.868 -0.036 0.000 0.865 164 T HN -0.165 8.044 8.240 -0.051 0.000 0.435 165 K N 1.326 121.724 120.400 -0.002 0.000 2.032 165 K HA -0.400 nan 4.320 nan 0.000 0.209 165 K C 1.521 178.136 176.600 0.024 0.000 1.048 165 K CA 3.639 59.932 56.287 0.009 0.000 0.927 165 K CB -0.195 32.311 32.500 0.010 0.000 0.712 165 K HN 0.028 8.274 8.250 -0.007 0.000 0.441 166 E N -0.730 119.493 120.200 0.038 0.000 2.077 166 E HA -0.271 nan 4.350 nan 0.000 0.193 166 E C 2.714 179.361 176.600 0.079 0.000 0.989 166 E CA 2.992 59.432 56.400 0.067 0.000 0.800 166 E CB -0.156 29.606 29.700 0.103 0.000 0.746 166 E HN -0.315 8.064 8.360 0.033 0.000 0.452 167 I N -0.296 120.320 120.570 0.077 0.000 2.315 167 I HA -0.489 nan 4.170 nan 0.000 0.248 167 I C 2.408 178.558 176.117 0.055 0.000 1.117 167 I CA 3.721 65.075 61.300 0.090 0.000 1.404 167 I CB 0.023 38.065 38.000 0.071 0.000 1.071 167 I HN 0.179 8.418 8.210 0.047 0.000 0.419 168 E N -1.124 119.097 120.200 0.034 0.000 2.204 168 E HA -0.281 nan 4.350 nan 0.000 0.194 168 E C 1.780 178.395 176.600 0.025 0.000 0.989 168 E CA 3.023 59.437 56.400 0.024 0.000 0.824 168 E CB 0.086 29.794 29.700 0.013 0.000 0.756 168 E HN 0.059 8.356 8.360 0.027 0.080 0.477 169 T N -5.299 109.273 114.554 0.029 0.000 2.988 169 T HA 0.066 nan 4.350 nan 0.000 0.240 169 T C 1.932 176.649 174.700 0.029 0.000 1.014 169 T CA 1.847 63.962 62.100 0.026 0.000 1.155 169 T CB 0.373 69.256 68.868 0.024 0.000 0.872 169 T HN -0.044 8.116 8.240 0.034 0.101 0.440 170 T N -2.217 112.360 114.554 0.038 0.000 3.081 170 T HA 0.256 nan 4.350 nan 0.000 0.255 170 T C 1.764 176.486 174.700 0.036 0.000 1.113 170 T CA 0.071 62.192 62.100 0.036 0.000 1.082 170 T CB 0.407 69.301 68.868 0.042 0.000 0.939 170 T HN 0.149 8.318 8.240 0.046 0.098 0.506 171 G N 1.092 109.920 108.800 0.045 0.000 2.179 171 G HA2 -0.372 nan 3.960 nan 0.000 0.260 171 G HA3 -0.372 nan 3.960 nan 0.000 0.260 171 G C -1.612 173.327 174.900 0.065 0.000 0.977 171 G CA 0.300 45.428 45.100 0.046 0.000 0.641 171 G HN -0.014 8.174 8.290 0.047 0.130 0.533 172 T N -1.694 112.913 114.554 0.089 0.000 2.637 172 T HA 0.383 nan 4.350 nan 0.000 0.303 172 T C -3.052 171.784 174.700 0.226 0.000 1.288 172 T CA -1.919 60.255 62.100 0.124 0.000 1.040 172 T CB 2.383 71.263 68.868 0.019 0.000 1.644 172 T HN -0.606 7.619 8.240 0.086 0.067 0.480 173 Y N -2.605 117.704 120.300 0.015 0.000 2.592 173 Y HA 0.400 nan 4.550 nan 0.000 0.334 173 Y C -2.209 173.711 175.900 0.033 0.000 1.136 173 Y CA -2.676 55.444 58.100 0.033 0.000 1.042 173 Y CB 2.385 40.880 38.460 0.058 0.000 1.325 173 Y HN -0.019 8.247 8.280 -0.023 0.000 0.457 174 Q N 1.155 120.991 119.800 0.060 0.000 2.290 174 Q HA 0.364 nan 4.340 nan 0.000 0.259 174 Q C -0.722 175.331 176.000 0.088 0.000 0.941 174 Q CA -1.624 54.178 55.803 -0.002 0.000 0.912 174 Q CB 1.653 30.413 28.738 0.038 0.000 1.244 174 Q HN 0.033 8.769 8.270 0.187 -0.354 0.441 175 L N 2.784 124.023 121.223 0.027 0.000 2.464 175 L HA 0.353 nan 4.340 nan 0.000 0.264 175 L C 0.498 177.408 176.870 0.067 0.000 1.199 175 L CA -0.490 54.411 54.840 0.101 0.000 0.818 175 L CB 0.354 42.437 42.059 0.040 0.000 1.102 175 L HN 0.485 8.689 8.230 -0.043 0.000 0.473 176 T N -1.740 112.845 114.554 0.051 0.000 2.849 176 T HA 0.098 nan 4.350 nan 0.000 0.284 176 T C 1.317 176.013 174.700 -0.007 0.000 1.004 176 T CA -1.183 60.931 62.100 0.023 0.000 1.021 176 T CB 1.950 70.830 68.868 0.020 0.000 1.013 176 T HN 0.372 8.991 8.240 0.056 -0.345 0.527 177 L N 0.253 121.473 121.223 -0.005 0.000 2.083 177 L HA -0.245 nan 4.340 nan 0.000 0.209 177 L C 1.659 178.527 176.870 -0.004 0.000 1.083 177 L CA 3.365 58.194 54.840 -0.020 0.000 0.752 177 L CB -0.410 41.639 42.059 -0.017 0.000 0.899 177 L HN 0.485 8.720 8.230 0.007 0.000 0.433 178 D N -1.637 118.774 120.400 0.019 0.000 2.117 178 D HA -0.254 nan 4.640 nan 0.000 0.198 178 D C 2.443 178.766 176.300 0.038 0.000 0.982 178 D CA 4.041 58.084 54.000 0.073 0.000 0.828 178 D CB -0.020 40.861 40.800 0.134 0.000 0.967 178 D HN 0.219 8.583 8.370 0.017 0.015 0.464 179 E N 0.355 120.456 120.200 -0.165 0.000 2.106 179 E HA -0.323 nan 4.350 nan 0.000 0.192 179 E C 2.424 179.088 176.600 0.106 0.000 0.984 179 E CA 2.743 59.008 56.400 -0.225 0.000 0.806 179 E CB 0.097 29.697 29.700 -0.168 0.000 0.750 179 E HN -0.473 7.724 8.360 -0.166 0.063 0.458 180 L N 0.630 121.850 121.223 -0.004 0.000 1.976 180 L HA -0.325 nan 4.340 nan 0.000 0.209 180 L C 1.391 178.234 176.870 -0.045 0.000 1.071 180 L CA 3.391 58.175 54.840 -0.093 0.000 0.746 180 L CB -0.247 41.722 42.059 -0.150 0.000 0.890 180 L HN 0.058 8.179 8.230 -0.026 0.094 0.432 181 I N -1.641 118.936 120.570 0.011 0.000 2.194 181 I HA -0.630 nan 4.170 nan 0.000 0.246 181 I C 1.906 178.110 176.117 0.146 0.000 1.093 181 I CA 4.125 65.455 61.300 0.050 0.000 1.355 181 I CB -0.340 37.701 38.000 0.068 0.000 1.046 181 I HN -0.010 8.202 8.210 0.004 0.000 0.413 182 F N 0.487 120.492 119.950 0.092 0.000 2.171 182 F HA -0.456 nan 4.527 nan 0.000 0.300 182 F C 0.814 176.680 175.800 0.111 0.000 1.090 182 F CA 3.501 61.595 58.000 0.157 0.000 1.293 182 F CB -0.021 39.154 39.000 0.291 0.000 1.013 182 F HN -0.487 8.011 8.300 0.344 0.008 0.486 183 A N -1.460 121.385 122.820 0.042 0.000 1.873 183 A HA -0.377 nan 4.320 nan 0.000 0.215 183 A C 1.906 179.335 177.584 -0.259 0.000 1.186 183 A CA 3.328 55.261 52.037 -0.174 0.000 0.616 183 A CB -0.827 18.028 19.000 -0.242 0.000 0.823 183 A HN 0.108 8.286 8.150 0.200 0.092 0.442 184 T N -3.020 111.436 114.554 -0.163 0.000 2.788 184 T HA -0.361 nan 4.350 nan 0.000 0.268 184 T C 2.785 177.494 174.700 0.015 0.000 1.044 184 T CA 3.894 65.948 62.100 -0.076 0.000 1.139 184 T CB -0.683 68.162 68.868 -0.038 0.000 0.867 184 T HN 0.233 8.393 8.240 -0.133 0.000 0.454 185 K N 1.955 122.363 120.400 0.013 0.000 2.103 185 K HA -0.162 nan 4.320 nan 0.000 0.204 185 K C 2.326 178.824 176.600 -0.170 0.000 1.052 185 K CA 2.840 59.207 56.287 0.134 0.000 0.945 185 K CB -0.137 32.536 32.500 0.288 0.000 0.722 185 K HN -0.534 7.692 8.250 -0.022 0.011 0.443 186 M N -1.448 117.886 119.600 -0.443 0.000 2.200 186 M HA -0.176 nan 4.480 nan 0.000 0.265 186 M C 2.225 178.294 176.300 -0.385 0.000 1.066 186 M CA 1.261 56.211 55.300 -0.583 0.000 1.127 186 M CB -1.013 31.138 32.600 -0.749 0.000 1.379 186 M HN -0.038 7.974 8.290 -0.464 0.000 0.420 187 A N -1.349 121.255 122.820 -0.360 0.000 1.969 187 A HA -0.169 nan 4.320 nan 0.000 0.218 187 A C 2.109 179.574 177.584 -0.198 0.000 1.169 187 A CA 2.756 54.507 52.037 -0.478 0.000 0.635 187 A CB -0.824 17.546 19.000 -1.049 0.000 0.810 187 A HN 0.042 7.973 8.150 -0.365 0.000 0.445 188 W N -1.049 120.146 121.300 -0.175 0.000 2.381 188 W HA -0.273 nan 4.660 nan 0.000 0.301 188 W C 2.132 178.535 176.519 -0.194 0.000 1.205 188 W CA 1.416 58.690 57.345 -0.118 0.000 1.285 188 W CB -0.267 29.127 29.460 -0.110 0.000 1.133 188 W HN -0.596 7.598 8.180 0.149 0.075 0.521 189 R N -1.519 118.854 120.500 -0.212 0.000 2.120 189 R HA -0.456 nan 4.340 nan 0.000 0.234 189 R C 2.032 178.186 176.300 -0.245 0.000 1.123 189 R CA 3.556 59.408 56.100 -0.414 0.000 0.975 189 R CB -0.424 29.451 30.300 -0.707 0.000 0.866 189 R HN -0.303 7.757 8.270 -0.211 0.084 0.446 190 N N -2.978 115.610 118.700 -0.185 0.000 2.461 190 N HA -0.099 nan 4.740 nan 0.000 0.188 190 N C -0.762 174.697 175.510 -0.085 0.000 1.134 190 N CA 0.071 53.071 53.050 -0.084 0.000 0.878 190 N CB -0.122 38.370 38.487 0.008 0.000 0.972 190 N HN -0.640 7.488 8.380 -0.203 0.130 0.456 191 A N 1.210 123.957 122.820 -0.122 0.000 2.475 191 A HA 0.322 nan 4.320 nan 0.000 0.293 191 A C -1.029 176.543 177.584 -0.021 0.000 1.252 191 A CA -2.077 49.889 52.037 -0.119 0.000 0.920 191 A CB -0.034 18.950 19.000 -0.027 0.000 1.125 191 A HN -0.502 7.415 8.150 -0.075 0.187 0.528 192 P HA -0.292 nan 4.420 nan 0.000 0.213 192 P C 0.348 177.674 177.300 0.042 0.000 1.176 192 P CA 1.984 65.114 63.100 0.050 0.000 0.919 192 P CB -0.056 31.700 31.700 0.093 0.000 0.791 193 R N -5.185 115.349 120.500 0.057 0.000 2.316 193 R HA -0.096 nan 4.340 nan 0.000 0.202 193 R C -0.098 176.237 176.300 0.058 0.000 1.029 193 R CA -0.362 55.774 56.100 0.060 0.000 1.018 193 R CB -0.540 29.807 30.300 0.079 0.000 0.888 193 R HN -0.046 8.268 8.270 0.073 0.000 0.471 194 C N 0.802 120.137 119.300 0.059 0.000 2.624 194 C HA -0.048 nan 4.460 nan 0.000 0.397 194 C C 1.569 176.600 174.990 0.067 0.000 1.331 194 C CA 0.334 59.404 59.018 0.087 0.000 1.716 194 C CB -0.797 27.044 27.740 0.168 0.000 2.452 194 C HN -0.412 7.850 8.230 0.054 0.000 0.586 195 I N 7.595 128.202 120.570 0.060 0.000 2.617 195 I HA -0.215 nan 4.170 nan 0.000 0.256 195 I C 1.144 177.282 176.117 0.034 0.000 1.167 195 I CA 2.193 63.517 61.300 0.039 0.000 1.469 195 I CB 0.105 38.130 38.000 0.041 0.000 1.098 195 I HN 0.635 8.882 8.210 0.063 0.000 0.436 196 G N -2.514 106.333 108.800 0.078 0.000 2.744 196 G HA2 -0.078 nan 3.960 nan 0.000 0.211 196 G HA3 -0.078 nan 3.960 nan 0.000 0.211 196 G C 0.204 175.071 174.900 -0.054 0.000 1.143 196 G CA 0.590 45.742 45.100 0.087 0.000 0.788 196 G HN -0.015 8.338 8.290 0.105 0.000 0.534 197 R N 0.292 120.671 120.500 -0.202 0.000 2.328 197 R HA -0.167 nan 4.340 nan 0.000 0.207 197 R C 1.735 177.692 176.300 -0.572 0.000 1.056 197 R CA 2.158 57.735 56.100 -0.872 0.000 1.016 197 R CB -0.769 29.210 30.300 -0.536 0.000 0.872 197 R HN -0.744 7.468 8.270 0.010 0.064 0.471 198 I N -1.280 119.105 120.570 -0.308 0.000 2.361 198 I HA -0.371 nan 4.170 nan 0.000 0.251 198 I C 0.439 176.285 176.117 -0.451 0.000 1.133 198 I CA 1.873 63.072 61.300 -0.168 0.000 1.413 198 I CB -0.616 37.381 38.000 -0.005 0.000 1.073 198 I HN -0.628 7.369 8.210 -0.219 0.081 0.424 199 Q N -4.289 115.152 119.800 -0.598 0.000 2.263 199 Q HA 0.308 nan 4.340 nan 0.000 0.337 199 Q C 1.156 176.579 176.000 -0.962 0.000 0.906 199 Q CA -1.970 53.331 55.803 -0.836 0.000 1.124 199 Q CB -1.363 27.245 28.738 -0.217 0.000 1.255 199 Q HN -0.656 7.317 8.270 -0.466 0.017 0.435 200 W N -2.073 118.515 121.300 -1.187 0.000 2.389 200 W HA -0.292 nan 4.660 nan 0.000 0.267 200 W C -0.509 175.840 176.519 -0.285 0.000 1.219 200 W CA 1.768 58.405 57.345 -1.179 0.000 1.189 200 W CB -1.562 27.359 29.460 -0.898 0.000 1.129 200 W HN -0.511 6.901 8.180 -1.032 0.148 0.581 201 S N -1.055 114.229 115.700 -0.692 0.000 2.489 201 S HA -0.111 nan 4.470 nan 0.000 0.228 201 S C 0.805 175.386 174.600 -0.031 0.000 0.995 201 S CA 0.747 58.724 58.200 -0.372 0.000 0.934 201 S CB 0.893 63.725 63.200 -0.613 0.000 0.771 201 S HN -0.825 6.771 8.310 -1.098 0.055 0.522 202 N N 3.642 122.370 118.700 0.047 0.000 2.968 202 N HA 0.041 nan 4.740 nan 0.000 0.271 202 N C -2.470 173.215 175.510 0.292 0.000 1.174 202 N CA 0.392 53.539 53.050 0.160 0.000 1.096 202 N CB -1.151 37.444 38.487 0.179 0.000 1.403 202 N HN -0.148 8.062 8.380 -0.053 0.138 0.522 203 L N 0.741 122.092 121.223 0.213 0.000 2.464 203 L HA 0.335 nan 4.340 nan 0.000 0.266 203 L C -2.160 174.716 176.870 0.011 0.000 0.965 203 L CA -0.467 54.453 54.840 0.135 0.000 0.833 203 L CB 3.520 45.698 42.059 0.199 0.000 1.296 203 L HN -0.641 7.648 8.230 0.153 0.033 0.405 204 Q N 6.641 126.399 119.800 -0.070 0.000 2.314 204 Q HA 0.311 nan 4.340 nan 0.000 0.259 204 Q C -1.855 173.862 176.000 -0.471 0.000 0.951 204 Q CA -1.483 54.139 55.803 -0.302 0.000 0.909 204 Q CB 1.538 30.049 28.738 -0.379 0.000 1.236 204 Q HN 0.349 8.603 8.270 -0.026 0.000 0.444 205 V N 6.507 126.129 119.914 -0.487 0.000 2.394 205 V HA 0.413 nan 4.120 nan 0.000 0.282 205 V C -0.617 175.116 176.094 -0.601 0.000 1.031 205 V CA -0.612 61.444 62.300 -0.408 0.000 0.881 205 V CB 0.567 32.250 31.823 -0.233 0.000 0.982 205 V HN 0.350 8.291 8.190 -0.415 0.000 0.451 206 F N 7.535 127.334 119.950 -0.251 0.000 2.375 206 F HA 0.175 nan 4.527 nan 0.000 0.361 206 F C -1.407 174.218 175.800 -0.292 0.000 1.117 206 F CA -1.529 56.316 58.000 -0.257 0.000 1.037 206 F CB 2.329 41.171 39.000 -0.262 0.000 1.192 206 F HN 1.042 9.159 8.300 -0.129 0.106 0.452 207 D N 5.912 126.258 120.400 -0.090 0.000 2.374 207 D HA 0.060 nan 4.640 nan 0.000 0.240 207 D C -0.438 175.725 176.300 -0.229 0.000 1.229 207 D CA -0.643 53.259 54.000 -0.163 0.000 0.895 207 D CB -0.125 40.610 40.800 -0.108 0.000 1.046 207 D HN 0.593 8.931 8.370 -0.054 0.000 0.498 208 A N 5.356 127.901 122.820 -0.458 0.000 2.701 208 A HA 0.340 nan 4.320 nan 0.000 0.297 208 A C 0.759 178.125 177.584 -0.364 0.000 1.197 208 A CA -0.974 50.658 52.037 -0.674 0.000 0.963 208 A CB 0.626 18.684 19.000 -1.570 0.000 1.175 208 A HN 0.814 8.681 8.150 -0.471 0.000 0.531 209 R N -0.542 119.834 120.500 -0.206 0.000 2.285 209 R HA -0.276 nan 4.340 nan 0.000 0.213 209 R C -0.188 176.055 176.300 -0.095 0.000 1.068 209 R CA 2.583 58.617 56.100 -0.110 0.000 1.004 209 R CB -0.235 30.047 30.300 -0.029 0.000 0.873 209 R HN -0.502 7.830 8.270 -0.182 -0.171 0.467 210 N N -5.078 113.584 118.700 -0.063 0.000 2.280 210 N HA -0.024 nan 4.740 nan 0.000 0.192 210 N C -0.236 175.295 175.510 0.034 0.000 1.109 210 N CA -0.646 52.400 53.050 -0.006 0.000 0.855 210 N CB -0.042 38.462 38.487 0.029 0.000 0.974 210 N HN -0.371 7.931 8.380 -0.066 0.039 0.482 211 C N 2.390 121.699 119.300 0.014 0.000 2.657 211 C HA -0.079 nan 4.460 nan 0.000 0.420 211 C C 0.504 175.591 174.990 0.162 0.000 1.323 211 C CA 1.323 60.434 59.018 0.154 0.000 1.894 211 C CB 0.450 28.349 27.740 0.266 0.000 2.681 211 C HN 0.056 8.049 8.230 -0.075 0.192 0.613 212 S N 3.846 119.742 115.700 0.326 0.000 2.684 212 S HA 0.194 nan 4.470 nan 0.000 0.268 212 S C -0.977 173.844 174.600 0.368 0.000 1.075 212 S CA -0.166 58.283 58.200 0.415 0.000 1.184 212 S CB 2.253 65.594 63.200 0.234 0.000 1.129 212 S HN 0.470 9.283 8.310 0.297 -0.325 0.630 213 T N -3.052 111.685 114.554 0.306 0.000 2.901 213 T HA 0.341 nan 4.350 nan 0.000 0.293 213 T C -0.424 174.377 174.700 0.169 0.000 1.084 213 T CA -1.296 60.913 62.100 0.182 0.000 1.008 213 T CB 3.618 72.567 68.868 0.136 0.000 1.170 213 T HN -0.968 7.589 8.240 0.332 -0.117 0.509 214 A N -0.278 122.607 122.820 0.109 0.000 2.015 214 A HA -0.204 nan 4.320 nan 0.000 0.219 214 A C 1.715 179.254 177.584 -0.076 0.000 1.163 214 A CA 2.951 55.044 52.037 0.094 0.000 0.646 214 A CB -0.416 18.761 19.000 0.295 0.000 0.806 214 A HN 0.701 8.908 8.150 0.094 0.000 0.448 215 Q N -1.892 117.936 119.800 0.047 0.000 2.079 215 Q HA -0.317 nan 4.340 nan 0.000 0.200 215 Q C 2.618 178.636 176.000 0.030 0.000 0.974 215 Q CA 3.075 58.872 55.803 -0.010 0.000 0.840 215 Q CB -0.784 28.022 28.738 0.113 0.000 0.898 215 Q HN 0.276 8.594 8.270 0.135 0.033 0.430 216 E N 0.519 120.774 120.200 0.091 0.000 2.072 216 E HA -0.283 nan 4.350 nan 0.000 0.191 216 E C 2.434 179.171 176.600 0.228 0.000 0.985 216 E CA 2.682 59.157 56.400 0.125 0.000 0.801 216 E CB -0.284 29.535 29.700 0.199 0.000 0.750 216 E HN -0.635 7.708 8.360 0.113 0.085 0.452 217 M N -0.598 119.158 119.600 0.261 0.000 2.082 217 M HA -0.438 nan 4.480 nan 0.000 0.258 217 M C 1.971 178.368 176.300 0.162 0.000 1.069 217 M CA 4.069 59.538 55.300 0.281 0.000 1.102 217 M CB -0.079 32.490 32.600 -0.052 0.000 1.336 217 M HN -0.033 8.377 8.290 0.201 0.000 0.404 218 F N 0.095 119.888 119.950 -0.262 0.000 2.069 218 F HA -0.518 nan 4.527 nan 0.000 0.298 218 F C 1.528 177.229 175.800 -0.167 0.000 1.113 218 F CA 4.150 61.922 58.000 -0.380 0.000 1.214 218 F CB -0.287 38.212 39.000 -0.834 0.000 0.978 218 F HN -0.225 7.922 8.300 -0.069 0.112 0.474 219 Q N -2.380 117.282 119.800 -0.231 0.000 2.096 219 Q HA -0.402 nan 4.340 nan 0.000 0.204 219 Q C 2.958 178.791 176.000 -0.279 0.000 0.982 219 Q CA 2.969 58.572 55.803 -0.333 0.000 0.850 219 Q CB -0.846 27.768 28.738 -0.208 0.000 0.901 219 Q HN -0.127 8.137 8.270 -0.010 0.000 0.422 220 H N 0.557 119.569 119.070 -0.097 0.000 2.321 220 H HA -0.216 nan 4.556 nan 0.000 0.300 220 H C 2.685 177.936 175.328 -0.127 0.000 1.087 220 H CA 3.950 59.941 56.048 -0.095 0.000 1.319 220 H CB 0.212 29.990 29.762 0.026 0.000 1.379 220 H HN 0.059 8.345 8.280 0.011 0.000 0.501 221 I N -0.013 120.604 120.570 0.078 0.000 2.286 221 I HA -0.513 nan 4.170 nan 0.000 0.248 221 I C 1.726 177.742 176.117 -0.168 0.000 1.115 221 I CA 4.682 65.966 61.300 -0.026 0.000 1.392 221 I CB -0.247 37.743 38.000 -0.016 0.000 1.065 221 I HN 0.397 8.693 8.210 0.145 0.000 0.418 222 C N -1.009 118.094 119.300 -0.328 0.000 2.432 222 C HA -0.421 nan 4.460 nan 0.000 0.277 222 C C 1.959 176.817 174.990 -0.220 0.000 1.249 222 C CA 4.348 63.153 59.018 -0.356 0.000 1.725 222 C CB -2.088 25.318 27.740 -0.557 0.000 2.028 222 C HN 0.444 8.335 8.230 -0.442 0.073 0.477 223 R N -0.284 120.076 120.500 -0.233 0.000 2.081 223 R HA -0.430 nan 4.340 nan 0.000 0.235 223 R C 1.502 177.637 176.300 -0.275 0.000 1.131 223 R CA 3.472 59.422 56.100 -0.250 0.000 0.960 223 R CB -0.377 29.733 30.300 -0.316 0.000 0.856 223 R HN -0.016 8.099 8.270 -0.259 0.000 0.436 224 H N 0.209 119.027 119.070 -0.420 0.000 2.293 224 H HA -0.252 nan 4.556 nan 0.000 0.300 224 H C 2.425 177.707 175.328 -0.076 0.000 1.082 224 H CA 3.305 59.157 56.048 -0.327 0.000 1.308 224 H CB 0.384 30.013 29.762 -0.221 0.000 1.375 224 H HN -0.323 7.840 8.280 -0.196 0.000 0.495 225 I N -0.335 120.305 120.570 0.118 0.000 2.151 225 I HA -0.619 nan 4.170 nan 0.000 0.243 225 I C 1.740 177.896 176.117 0.065 0.000 1.080 225 I CA 4.435 65.770 61.300 0.057 0.000 1.339 225 I CB -0.170 37.799 38.000 -0.052 0.000 1.039 225 I HN 0.003 8.224 8.210 0.018 0.000 0.409 226 L N -1.144 120.096 121.223 0.028 0.000 1.970 226 L HA -0.492 nan 4.340 nan 0.000 0.212 226 L C 1.932 178.846 176.870 0.073 0.000 1.071 226 L CA 3.478 58.336 54.840 0.030 0.000 0.751 226 L CB -0.370 41.690 42.059 0.001 0.000 0.889 226 L HN -0.610 7.612 8.230 -0.013 0.000 0.432 227 Y N -0.555 119.748 120.300 0.004 0.000 2.097 227 Y HA -0.578 nan 4.550 nan 0.000 0.282 227 Y C 1.645 177.603 175.900 0.096 0.000 1.152 227 Y CA 3.613 61.753 58.100 0.066 0.000 1.136 227 Y CB -0.272 38.270 38.460 0.137 0.000 0.975 227 Y HN -0.232 8.151 8.280 0.171 0.000 0.498 228 A N -2.168 120.722 122.820 0.117 0.000 1.865 228 A HA -0.432 nan 4.320 nan 0.000 0.217 228 A C 2.168 179.762 177.584 0.017 0.000 1.191 228 A CA 3.465 55.548 52.037 0.076 0.000 0.623 228 A CB -0.936 18.242 19.000 0.296 0.000 0.826 228 A HN 0.446 8.775 8.150 0.298 0.000 0.444 229 T N 0.120 114.700 114.554 0.044 0.000 2.652 229 T HA -0.346 nan 4.350 nan 0.000 0.267 229 T C 1.014 175.712 174.700 -0.003 0.000 1.039 229 T CA 4.402 66.525 62.100 0.039 0.000 1.153 229 T CB -0.155 68.734 68.868 0.035 0.000 0.863 229 T HN -0.042 8.241 8.240 0.072 0.000 0.428 230 N N 1.706 120.380 118.700 -0.044 0.000 2.714 230 N HA -0.479 nan 4.740 nan 0.000 0.252 230 N C -0.904 174.587 175.510 -0.032 0.000 1.014 230 N CA 1.047 54.056 53.050 -0.068 0.000 0.735 230 N CB -0.668 37.734 38.487 -0.142 0.000 0.924 230 N HN -0.097 8.259 8.380 -0.040 0.000 0.540 231 N N -5.540 113.152 118.700 -0.013 0.000 2.741 231 N HA -0.381 nan 4.740 nan 0.000 0.251 231 N C -0.406 175.101 175.510 -0.005 0.000 1.112 231 N CA 1.146 54.192 53.050 -0.008 0.000 0.750 231 N CB -0.954 37.527 38.487 -0.011 0.000 1.119 231 N HN 0.483 8.853 8.380 -0.008 0.006 0.561 232 G N -6.159 102.646 108.800 0.007 0.000 2.339 232 G HA2 -0.491 nan 3.960 nan 0.000 0.209 232 G HA3 -0.491 nan 3.960 nan 0.000 0.209 232 G C -1.446 173.465 174.900 0.019 0.000 1.015 232 G CA 0.052 45.164 45.100 0.019 0.000 0.635 232 G HN 0.374 8.502 8.290 0.011 0.169 0.499 233 N N 3.589 122.283 118.700 -0.010 0.000 3.050 233 N HA 0.111 nan 4.740 nan 0.000 0.289 233 N C -0.236 175.258 175.510 -0.027 0.000 1.209 233 N CA -1.763 51.265 53.050 -0.036 0.000 1.154 233 N CB -0.834 37.627 38.487 -0.043 0.000 1.444 233 N HN -0.520 7.776 8.380 -0.015 0.076 0.529 234 I N 1.944 122.531 120.570 0.028 0.000 2.826 234 I HA -0.338 nan 4.170 nan 0.000 0.295 234 I C -0.380 175.861 176.117 0.207 0.000 1.213 234 I CA 1.317 62.705 61.300 0.147 0.000 1.436 234 I CB -0.716 37.490 38.000 0.343 0.000 1.348 234 I HN -0.122 8.042 8.210 0.026 0.062 0.570 235 R N 8.235 128.815 120.500 0.133 0.000 2.534 235 R HA 0.241 nan 4.340 nan 0.000 0.301 235 R C -1.645 174.764 176.300 0.181 0.000 0.961 235 R CA -1.742 54.436 56.100 0.130 0.000 0.871 235 R CB 2.960 33.128 30.300 -0.220 0.000 1.170 235 R HN 0.368 8.560 8.270 0.051 0.108 0.446 236 S N 4.286 120.098 115.700 0.187 0.000 2.510 236 S HA -0.015 nan 4.470 nan 0.000 0.279 236 S C -1.396 173.239 174.600 0.059 0.000 1.284 236 S CA 0.904 59.117 58.200 0.021 0.000 1.059 236 S CB 0.560 63.666 63.200 -0.157 0.000 0.901 236 S HN 0.383 8.853 8.310 0.267 0.000 0.491 237 A N 5.428 128.266 122.820 0.030 0.000 2.594 237 A HA 0.964 nan 4.320 nan 0.000 0.291 237 A C -2.920 174.643 177.584 -0.035 0.000 1.105 237 A CA -1.262 50.745 52.037 -0.050 0.000 0.694 237 A CB 3.730 22.715 19.000 -0.025 0.000 1.291 237 A HN 0.014 8.369 8.150 0.061 -0.169 0.410 238 I N -1.477 119.069 120.570 -0.039 0.000 2.686 238 I HA 0.595 nan 4.170 nan 0.000 0.295 238 I C -2.493 173.688 176.117 0.108 0.000 1.114 238 I CA -1.538 59.833 61.300 0.118 0.000 1.038 238 I CB 4.077 42.085 38.000 0.014 0.000 1.238 238 I HN 0.682 8.820 8.210 -0.121 0.000 0.420 239 T N 9.098 123.752 114.554 0.167 0.000 2.791 239 T HA 0.447 nan 4.350 nan 0.000 0.288 239 T C -0.946 173.592 174.700 -0.270 0.000 0.999 239 T CA -0.620 61.451 62.100 -0.048 0.000 0.952 239 T CB 0.760 69.587 68.868 -0.068 0.000 0.938 239 T HN 0.097 8.476 8.240 0.233 0.000 0.444 240 V N 7.584 127.286 119.914 -0.352 0.000 2.364 240 V HA 0.465 nan 4.120 nan 0.000 0.272 240 V C -0.989 174.856 176.094 -0.415 0.000 1.036 240 V CA -1.061 61.048 62.300 -0.318 0.000 0.880 240 V CB 0.162 31.773 31.823 -0.352 0.000 0.991 240 V HN 0.904 8.902 8.190 -0.319 0.000 0.460 241 F N 8.155 128.073 119.950 -0.053 0.000 2.364 241 F HA 0.414 nan 4.527 nan 0.000 0.316 241 F C -1.536 174.220 175.800 -0.074 0.000 1.133 241 F CA -2.080 55.832 58.000 -0.147 0.000 1.051 241 F CB 0.080 39.006 39.000 -0.123 0.000 1.342 241 F HN 0.519 8.935 8.300 0.192 0.000 0.507 242 P HA -0.006 nan 4.420 nan 0.000 0.266 242 P C -1.929 175.332 177.300 -0.066 0.000 1.195 242 P CA -0.150 62.858 63.100 -0.153 0.000 0.768 242 P CB 0.163 31.601 31.700 -0.436 0.000 0.838 243 Q N 0.325 119.979 119.800 -0.244 0.000 2.394 243 Q HA 0.027 nan 4.340 nan 0.000 0.248 243 Q C -0.597 175.234 176.000 -0.282 0.000 0.992 243 Q CA -0.625 54.801 55.803 -0.629 0.000 0.888 243 Q CB 0.673 28.758 28.738 -1.089 0.000 1.257 243 Q HN 0.035 8.189 8.270 -0.194 0.000 0.462 244 R N 4.867 125.216 120.500 -0.252 0.000 2.538 244 R HA -0.118 nan 4.340 nan 0.000 0.282 244 R C 0.505 176.743 176.300 -0.103 0.000 1.009 244 R CA 1.208 57.250 56.100 -0.098 0.000 1.063 244 R CB 0.679 30.926 30.300 -0.088 0.000 0.945 244 R HN 0.184 8.232 8.270 -0.369 0.000 0.414 245 S N 7.247 122.935 115.700 -0.019 0.000 2.696 245 S HA -0.018 nan 4.470 nan 0.000 0.172 245 S C 0.232 174.839 174.600 0.011 0.000 0.767 245 S CA 1.235 59.424 58.200 -0.018 0.000 0.856 245 S CB 1.084 64.281 63.200 -0.004 0.000 0.782 245 S HN 0.602 8.936 8.310 0.039 0.000 0.582 246 D N -1.213 119.228 120.400 0.068 0.000 2.349 246 D HA 0.022 nan 4.640 nan 0.000 0.214 246 D C 1.187 177.519 176.300 0.055 0.000 1.063 246 D CA -0.715 53.325 54.000 0.067 0.000 0.847 246 D CB 0.079 40.941 40.800 0.103 0.000 0.933 246 D HN 0.016 8.459 8.370 0.120 0.000 0.513 247 G N -0.408 108.427 108.800 0.058 0.000 2.225 247 G HA2 -0.349 nan 3.960 nan 0.000 0.254 247 G HA3 -0.349 nan 3.960 nan 0.000 0.254 247 G C 0.361 175.265 174.900 0.007 0.000 0.988 247 G CA 0.874 45.987 45.100 0.022 0.000 0.625 247 G HN -0.052 8.229 8.290 0.079 0.057 0.527 248 K N -0.255 120.157 120.400 0.020 0.000 2.410 248 K HA 0.051 nan 4.320 nan 0.000 0.200 248 K C -0.430 175.902 176.600 -0.446 0.000 1.023 248 K CA -0.065 56.124 56.287 -0.163 0.000 1.149 248 K CB 0.527 32.913 32.500 -0.190 0.000 0.859 248 K HN 0.120 8.589 8.250 0.097 -0.160 0.514 249 H N -2.413 116.668 119.070 0.018 0.000 2.767 249 H HA 0.231 nan 4.556 nan 0.000 0.235 249 H C -1.990 173.369 175.328 0.051 0.000 1.256 249 H CA -1.413 54.649 56.048 0.024 0.000 0.957 249 H CB 0.064 29.859 29.762 0.055 0.000 2.117 249 H HN -0.411 7.879 8.280 0.134 0.071 0.602 250 D N -0.043 120.406 120.400 0.082 0.000 2.424 250 D HA -0.072 nan 4.640 nan 0.000 0.244 250 D C -0.646 175.675 176.300 0.036 0.000 1.134 250 D CA 1.286 55.352 54.000 0.110 0.000 0.881 250 D CB 0.402 41.238 40.800 0.060 0.000 1.191 250 D HN -0.215 8.164 8.370 0.016 0.000 0.445 251 F N 3.089 123.060 119.950 0.035 0.000 2.408 251 F HA 0.419 nan 4.527 nan 0.000 0.344 251 F C -0.449 175.349 175.800 -0.004 0.000 1.112 251 F CA 0.323 58.319 58.000 -0.007 0.000 1.096 251 F CB 1.490 40.483 39.000 -0.012 0.000 1.129 251 F HN 0.280 8.859 8.300 0.465 0.000 0.486 252 R N 1.803 122.351 120.500 0.081 0.000 2.643 252 R HA 0.351 nan 4.340 nan 0.000 0.269 252 R C -2.523 173.867 176.300 0.150 0.000 1.037 252 R CA -1.813 54.359 56.100 0.119 0.000 0.894 252 R CB 4.166 34.555 30.300 0.149 0.000 1.238 252 R HN 0.902 9.059 8.270 -0.011 0.107 0.459 253 L N 1.952 123.246 121.223 0.119 0.000 2.262 253 L HA 0.358 nan 4.340 nan 0.000 0.288 253 L C 0.186 177.198 176.870 0.238 0.000 1.035 253 L CA 0.239 55.154 54.840 0.124 0.000 0.820 253 L CB 0.012 42.072 42.059 0.003 0.000 1.204 253 L HN 0.409 8.683 8.230 0.074 0.000 0.424 254 W N 3.769 125.075 121.300 0.011 0.000 2.465 254 W HA -0.203 nan 4.660 nan 0.000 0.268 254 W C 0.208 176.635 176.519 -0.153 0.000 1.242 254 W CA 0.947 58.360 57.345 0.113 0.000 1.248 254 W CB -0.548 29.131 29.460 0.365 0.000 1.118 254 W HN 0.605 9.088 8.180 0.505 0.000 0.587 255 N N -2.480 116.119 118.700 -0.168 0.000 2.415 255 N HA -0.056 nan 4.740 nan 0.000 0.248 255 N C -0.608 174.697 175.510 -0.342 0.000 1.271 255 N CA 0.936 53.637 53.050 -0.582 0.000 0.913 255 N CB 0.718 39.001 38.487 -0.341 0.000 1.129 255 N HN -0.551 7.818 8.380 0.016 0.020 0.444 256 S N -2.563 112.928 115.700 -0.348 0.000 2.456 256 S HA -0.137 nan 4.470 nan 0.000 0.224 256 S C -0.092 174.387 174.600 -0.203 0.000 1.035 256 S CA 2.168 60.252 58.200 -0.193 0.000 0.940 256 S CB 1.270 64.402 63.200 -0.113 0.000 0.799 256 S HN 0.169 8.207 8.310 -0.454 0.000 0.508 257 Q N -1.861 117.797 119.800 -0.237 0.000 2.389 257 Q HA 0.252 nan 4.340 nan 0.000 0.277 257 Q C -0.888 174.938 176.000 -0.290 0.000 1.082 257 Q CA -1.063 54.588 55.803 -0.253 0.000 0.810 257 Q CB 3.759 32.375 28.738 -0.203 0.000 1.374 257 Q HN -0.583 7.525 8.270 -0.271 0.000 0.422 258 L N 0.240 121.282 121.223 -0.300 0.000 2.012 258 L HA -0.261 nan 4.340 nan 0.000 0.210 258 L C 0.425 177.106 176.870 -0.314 0.000 1.073 258 L CA 2.839 57.512 54.840 -0.277 0.000 0.748 258 L CB 0.634 42.519 42.059 -0.289 0.000 0.891 258 L HN 0.107 8.150 8.230 -0.312 0.000 0.431 259 I N -3.321 116.979 120.570 -0.450 0.000 2.389 259 I HA 0.063 nan 4.170 nan 0.000 0.288 259 I C -1.631 173.833 176.117 -1.088 0.000 0.999 259 I CA -0.893 60.006 61.300 -0.669 0.000 1.129 259 I CB 1.317 38.916 38.000 -0.668 0.000 1.288 259 I HN -0.390 7.559 8.210 -0.435 0.000 0.444 260 R N 4.467 124.458 120.500 -0.848 0.000 2.663 260 R HA 0.302 nan 4.340 nan 0.000 0.267 260 R C -2.168 173.867 176.300 -0.442 0.000 1.038 260 R CA -1.134 54.537 56.100 -0.716 0.000 0.886 260 R CB 4.564 34.676 30.300 -0.314 0.000 1.249 260 R HN 0.312 8.223 8.270 -0.598 0.000 0.463 261 Y N -0.388 119.894 120.300 -0.031 0.000 2.310 261 Y HA 0.527 nan 4.550 nan 0.000 0.326 261 Y C -0.271 175.646 175.900 0.030 0.000 1.151 261 Y CA -1.649 56.485 58.100 0.056 0.000 1.195 261 Y CB 1.006 39.568 38.460 0.171 0.000 1.210 261 Y HN 0.317 8.524 8.280 -0.123 0.000 0.483 262 A N 2.667 125.592 122.820 0.175 0.000 2.371 262 A HA 0.343 nan 4.320 nan 0.000 0.257 262 A C -0.659 176.866 177.584 -0.099 0.000 1.089 262 A CA -0.664 51.326 52.037 -0.078 0.000 0.794 262 A CB 0.510 19.373 19.000 -0.228 0.000 1.029 262 A HN 0.866 9.078 8.150 0.278 0.104 0.488 263 G N 1.386 110.069 108.800 -0.196 0.000 2.502 263 G HA2 0.488 nan 3.960 nan 0.000 0.311 263 G HA3 0.488 nan 3.960 nan 0.000 0.311 263 G C -2.332 172.497 174.900 -0.118 0.000 1.270 263 G CA -0.222 44.843 45.100 -0.057 0.000 0.948 263 G HN -0.336 7.818 8.290 -0.227 0.000 0.487 264 Y N 2.012 122.360 120.300 0.081 0.000 3.267 264 Y HA 0.255 nan 4.550 nan 0.000 0.326 264 Y C -0.456 175.524 175.900 0.134 0.000 1.464 264 Y CA -1.566 56.606 58.100 0.120 0.000 0.870 264 Y CB 1.982 40.538 38.460 0.160 0.000 1.253 264 Y HN 0.354 8.700 8.280 0.349 0.143 0.792 271 I N 4.551 125.160 120.570 0.066 0.000 2.371 271 I HA 0.006 nan 4.170 nan 0.000 0.290 271 I C -0.830 175.346 176.117 0.098 0.000 1.028 271 I CA -1.931 59.425 61.300 0.093 0.000 1.345 271 I CB 0.594 38.641 38.000 0.080 0.000 1.407 271 I HN 0.187 8.429 8.210 0.053 0.000 0.501 272 R N 7.898 128.495 120.500 0.162 0.000 2.666 272 R HA 0.185 nan 4.340 nan 0.000 0.275 272 R C -0.992 175.433 176.300 0.209 0.000 1.266 272 R CA -1.940 54.255 56.100 0.157 0.000 1.401 272 R CB -0.552 29.861 30.300 0.189 0.000 1.145 272 R HN 0.375 8.669 8.270 0.219 0.107 0.581 273 G N 3.652 112.501 108.800 0.082 0.000 2.295 273 G HA2 -0.211 nan 3.960 nan 0.000 0.155 273 G HA3 -0.211 nan 3.960 nan 0.000 0.155 273 G C -2.459 172.492 174.900 0.085 0.000 1.307 273 G CA -0.141 44.997 45.100 0.063 0.000 1.140 273 G HN -0.588 7.727 8.290 0.042 0.000 0.470 274 D N 2.655 123.141 120.400 0.144 0.000 2.373 274 D HA 0.253 nan 4.640 nan 0.000 0.227 274 D C 0.610 176.989 176.300 0.131 0.000 1.091 274 D CA -1.986 52.131 54.000 0.194 0.000 0.840 274 D CB 0.389 41.361 40.800 0.287 0.000 1.060 274 D HN -0.317 8.072 8.370 0.131 0.060 0.502 275 A N 6.855 129.746 122.820 0.118 0.000 1.972 275 A HA -0.197 nan 4.320 nan 0.000 0.219 275 A C 1.230 178.873 177.584 0.098 0.000 1.169 275 A CA 2.863 54.956 52.037 0.094 0.000 0.635 275 A CB -0.319 18.731 19.000 0.083 0.000 0.810 275 A HN 0.643 8.867 8.150 0.124 0.000 0.446 276 A N -3.972 118.921 122.820 0.121 0.000 2.070 276 A HA -0.143 nan 4.320 nan 0.000 0.220 276 A C 0.723 178.380 177.584 0.121 0.000 1.159 276 A CA 2.354 54.464 52.037 0.123 0.000 0.656 276 A CB -0.056 19.032 19.000 0.147 0.000 0.800 276 A HN -0.377 8.009 8.150 0.140 -0.152 0.453 277 T N -6.296 108.326 114.554 0.114 0.000 3.134 277 T HA 0.230 nan 4.350 nan 0.000 0.260 277 T C 1.615 176.351 174.700 0.060 0.000 1.027 277 T CA -0.672 61.492 62.100 0.106 0.000 0.913 277 T CB -0.153 68.776 68.868 0.102 0.000 1.046 277 T HN -0.643 7.509 8.240 0.115 0.157 0.553 278 L N 2.822 124.073 121.223 0.046 0.000 2.051 278 L HA -0.486 nan 4.340 nan 0.000 0.214 278 L C 1.222 178.088 176.870 -0.008 0.000 1.076 278 L CA 4.194 59.040 54.840 0.011 0.000 0.758 278 L CB -0.334 41.750 42.059 0.041 0.000 0.890 278 L HN -0.603 7.498 8.230 0.069 0.170 0.433 279 E N -1.487 118.731 120.200 0.030 0.000 2.028 279 E HA -0.360 nan 4.350 nan 0.000 0.191 279 E C 2.053 178.573 176.600 -0.133 0.000 0.988 279 E CA 2.836 59.231 56.400 -0.008 0.000 0.799 279 E CB -0.554 29.201 29.700 0.091 0.000 0.755 279 E HN -0.024 8.379 8.360 0.071 0.000 0.447 280 F N -1.440 118.366 119.950 -0.241 0.000 2.171 280 F HA -0.253 nan 4.527 nan 0.000 0.300 280 F C 1.568 177.200 175.800 -0.280 0.000 1.090 280 F CA 2.693 60.480 58.000 -0.355 0.000 1.293 280 F CB -0.007 38.856 39.000 -0.228 0.000 1.013 280 F HN -0.158 8.216 8.300 0.124 0.000 0.486 281 T N 2.517 116.902 114.554 -0.282 0.000 2.708 281 T HA -0.452 nan 4.350 nan 0.000 0.266 281 T C 1.824 176.359 174.700 -0.275 0.000 1.037 281 T CA 4.945 66.840 62.100 -0.343 0.000 1.146 281 T CB -0.740 67.933 68.868 -0.326 0.000 0.865 281 T HN 0.128 8.302 8.240 -0.110 0.000 0.435 282 Q N 1.790 121.465 119.800 -0.208 0.000 2.096 282 Q HA -0.280 nan 4.340 nan 0.000 0.204 282 Q C 1.799 177.677 176.000 -0.204 0.000 0.982 282 Q CA 2.598 58.318 55.803 -0.139 0.000 0.850 282 Q CB -0.726 27.952 28.738 -0.100 0.000 0.901 282 Q HN -0.524 7.636 8.270 -0.183 0.000 0.422 283 L N -0.635 120.378 121.223 -0.349 0.000 2.042 283 L HA -0.342 nan 4.340 nan 0.000 0.210 283 L C 1.994 178.633 176.870 -0.385 0.000 1.076 283 L CA 3.235 57.836 54.840 -0.399 0.000 0.749 283 L CB -0.373 41.325 42.059 -0.602 0.000 0.893 283 L HN -0.392 7.530 8.230 -0.392 0.073 0.432 284 C N -1.055 117.928 119.300 -0.528 0.000 2.432 284 C HA -0.407 nan 4.460 nan 0.000 0.277 284 C C 2.238 177.201 174.990 -0.045 0.000 1.249 284 C CA 4.775 63.558 59.018 -0.391 0.000 1.725 284 C CB -1.677 25.696 27.740 -0.611 0.000 2.028 284 C HN -0.166 7.566 8.230 -0.698 0.079 0.477 285 I N -0.249 120.347 120.570 0.044 0.000 2.208 285 I HA -0.581 nan 4.170 nan 0.000 0.245 285 I C 2.423 178.530 176.117 -0.016 0.000 1.097 285 I CA 4.350 65.701 61.300 0.085 0.000 1.363 285 I CB -0.387 37.656 38.000 0.072 0.000 1.051 285 I HN 0.061 8.260 8.210 -0.019 0.000 0.413 286 D N 0.521 120.874 120.400 -0.079 0.000 2.219 286 D HA -0.182 nan 4.640 nan 0.000 0.205 286 D C 1.497 177.717 176.300 -0.133 0.000 0.970 286 D CA 3.036 56.968 54.000 -0.113 0.000 0.851 286 D CB -0.405 40.307 40.800 -0.147 0.000 0.943 286 D HN -0.035 8.191 8.370 -0.104 0.082 0.488 287 L N -5.143 116.002 121.223 -0.130 0.000 2.554 287 L HA -0.015 nan 4.340 nan 0.000 0.226 287 L C 0.624 177.440 176.870 -0.091 0.000 1.137 287 L CA 0.212 54.974 54.840 -0.131 0.000 0.863 287 L CB 0.245 42.210 42.059 -0.157 0.000 0.985 287 L HN -0.829 7.159 8.230 -0.130 0.164 0.451 288 G N -3.671 105.100 108.800 -0.048 0.000 2.255 288 G HA2 -0.215 nan 3.960 nan 0.000 0.196 288 G HA3 -0.215 nan 3.960 nan 0.000 0.196 288 G C -0.413 174.505 174.900 0.030 0.000 0.998 288 G CA -0.963 44.119 45.100 -0.031 0.000 0.656 288 G HN -0.534 7.534 8.290 -0.039 0.198 0.490 289 W N 1.667 122.881 121.300 -0.143 0.000 2.347 289 W HA -0.234 nan 4.660 nan 0.000 0.333 289 W C -0.342 176.126 176.519 -0.084 0.000 1.383 289 W CA -0.121 57.151 57.345 -0.122 0.000 1.283 289 W CB 0.841 30.214 29.460 -0.145 0.000 1.253 289 W HN -0.364 7.910 8.180 0.157 0.000 0.563 290 K N 10.639 130.671 120.400 -0.613 0.000 2.336 290 K HA 0.076 nan 4.320 nan 0.000 0.290 290 K C -2.103 173.797 176.600 -1.166 0.000 1.067 290 K CA -2.877 53.021 56.287 -0.648 0.000 0.962 290 K CB -0.127 32.107 32.500 -0.444 0.000 1.008 290 K HN 0.226 8.180 8.250 -0.494 0.000 0.467 291 P HA 0.163 nan 4.420 nan 0.000 0.287 291 P C -1.231 175.621 177.300 -0.747 0.000 1.294 291 P CA -0.606 61.961 63.100 -0.889 0.000 0.776 291 P CB 1.044 32.570 31.700 -0.290 0.000 0.889 292 R N 4.450 124.549 120.500 -0.667 0.000 2.584 292 R HA 0.020 nan 4.340 nan 0.000 0.253 292 R C -0.373 175.402 176.300 -0.875 0.000 1.251 292 R CA -1.100 54.743 56.100 -0.427 0.000 1.129 292 R CB 0.452 30.634 30.300 -0.198 0.000 1.239 292 R HN -0.207 7.668 8.270 -0.658 0.000 0.595 293 Y N -2.987 117.023 120.300 -0.483 0.000 2.738 293 Y HA 0.063 nan 4.550 nan 0.000 0.249 293 Y C -0.743 174.956 175.900 -0.335 0.000 1.153 293 Y CA -0.498 57.175 58.100 -0.713 0.000 1.165 293 Y CB 0.710 38.861 38.460 -0.516 0.000 1.235 293 Y HN 0.105 8.295 8.280 -0.150 0.000 0.559 294 G N -0.923 107.832 108.800 -0.075 0.000 2.653 294 G HA2 0.002 nan 3.960 nan 0.000 0.265 294 G HA3 0.002 nan 3.960 nan 0.000 0.265 294 G C -0.258 174.659 174.900 0.028 0.000 1.237 294 G CA -0.804 44.303 45.100 0.013 0.000 0.946 294 G HN -0.917 7.524 8.290 -0.094 -0.207 0.522 295 R N -3.909 116.511 120.500 -0.134 0.000 2.362 295 R HA 0.218 nan 4.340 nan 0.000 0.227 295 R C -0.709 175.158 176.300 -0.722 0.000 0.905 295 R CA 1.296 57.177 56.100 -0.365 0.000 1.067 295 R CB 0.445 30.430 30.300 -0.525 0.000 1.078 295 R HN 0.193 8.384 8.270 -0.131 0.000 0.516 296 F N -1.135 118.754 119.950 -0.101 0.000 2.749 296 F HA 0.207 nan 4.527 nan 0.000 0.380 296 F C -1.844 173.953 175.800 -0.005 0.000 1.365 296 F CA -1.995 55.755 58.000 -0.417 0.000 1.186 296 F CB 0.337 39.068 39.000 -0.448 0.000 1.080 296 F HN -0.522 7.686 8.300 -0.041 0.067 0.513 297 D N 2.967 123.563 120.400 0.326 0.000 2.317 297 D HA 0.053 nan 4.640 nan 0.000 0.252 297 D C -0.880 175.703 176.300 0.471 0.000 1.174 297 D CA -0.003 54.250 54.000 0.422 0.000 0.866 297 D CB 0.878 41.992 40.800 0.523 0.000 1.127 297 D HN -0.246 8.282 8.370 0.263 0.000 0.467 298 V N 3.880 124.025 119.914 0.386 0.000 2.470 298 V HA 0.121 nan 4.120 nan 0.000 0.276 298 V C -0.160 175.968 176.094 0.057 0.000 1.040 298 V CA -0.254 62.158 62.300 0.186 0.000 1.008 298 V CB -0.287 31.598 31.823 0.104 0.000 0.990 298 V HN 0.507 8.912 8.190 0.359 0.000 0.477 299 L N 9.204 130.354 121.223 -0.122 0.000 2.483 299 L HA 0.044 nan 4.340 nan 0.000 0.276 299 L C -0.972 175.697 176.870 -0.335 0.000 1.213 299 L CA -0.306 54.295 54.840 -0.398 0.000 0.843 299 L CB -0.774 41.138 42.059 -0.245 0.000 1.107 299 L HN 0.189 8.362 8.230 -0.095 0.000 0.487 300 P HA 0.271 nan 4.420 nan 0.000 0.277 300 P C -1.670 175.574 177.300 -0.093 0.000 1.271 300 P CA -1.261 61.683 63.100 -0.259 0.000 0.795 300 P CB 0.950 32.417 31.700 -0.389 0.000 1.101 301 L N -1.055 120.196 121.223 0.047 0.000 2.292 301 L HA 0.168 nan 4.340 nan 0.000 0.284 301 L C -0.393 176.565 176.870 0.146 0.000 1.065 301 L CA -0.474 54.437 54.840 0.119 0.000 0.806 301 L CB 0.905 43.077 42.059 0.187 0.000 1.175 301 L HN 0.470 8.662 8.230 0.098 0.097 0.431 302 V N 4.956 124.963 119.914 0.155 0.000 2.277 302 V HA 0.402 nan 4.120 nan 0.000 0.269 302 V C -1.218 174.876 176.094 -0.000 0.000 1.036 302 V CA -0.954 61.375 62.300 0.048 0.000 0.821 302 V CB -0.590 31.321 31.823 0.146 0.000 1.052 302 V HN 0.628 9.298 8.190 0.194 -0.364 0.462 303 L N 7.020 128.250 121.223 0.012 0.000 2.282 303 L HA 0.646 nan 4.340 nan 0.000 0.288 303 L C -1.692 175.099 176.870 -0.132 0.000 1.033 303 L CA -1.043 53.802 54.840 0.008 0.000 0.807 303 L CB 1.081 43.225 42.059 0.142 0.000 1.209 303 L HN 0.790 9.065 8.230 0.074 0.000 0.423 304 Q N 4.821 124.529 119.800 -0.153 0.000 2.333 304 Q HA 0.387 nan 4.340 nan 0.000 0.265 304 Q C -2.488 173.309 176.000 -0.337 0.000 0.989 304 Q CA -1.687 53.985 55.803 -0.218 0.000 0.842 304 Q CB 3.291 32.000 28.738 -0.049 0.000 1.262 304 Q HN 0.768 9.003 8.270 -0.059 0.000 0.451 305 A N 5.017 127.561 122.820 -0.460 0.000 2.342 305 A HA 0.243 nan 4.320 nan 0.000 0.323 305 A C -1.196 175.874 177.584 -0.857 0.000 1.125 305 A CA -1.309 50.141 52.037 -0.979 0.000 0.785 305 A CB 1.989 20.697 19.000 -0.487 0.000 1.221 305 A HN 0.391 8.344 8.150 -0.329 0.000 0.463 306 D N 2.293 121.903 120.400 -1.317 0.000 2.811 306 D HA -0.427 nan 4.640 nan 0.000 0.231 306 D C 0.348 176.556 176.300 -0.152 0.000 1.157 306 D CA 0.637 54.427 54.000 -0.350 0.000 0.716 306 D CB -0.956 39.803 40.800 -0.069 0.000 1.077 306 D HN 0.710 7.190 8.370 -3.150 0.000 0.428 307 G N -4.491 104.184 108.800 -0.209 0.000 2.184 307 G HA2 -0.528 nan 3.960 nan 0.000 0.264 307 G HA3 -0.528 nan 3.960 nan 0.000 0.264 307 G C -0.499 174.359 174.900 -0.070 0.000 0.975 307 G CA 0.376 45.405 45.100 -0.119 0.000 0.642 307 G HN 0.275 8.264 8.290 -0.324 0.107 0.536 308 Q N -0.219 119.512 119.800 -0.115 0.000 2.370 308 Q HA 0.086 nan 4.340 nan 0.000 0.186 308 Q C -0.708 175.216 176.000 -0.127 0.000 1.093 308 Q CA -0.402 55.356 55.803 -0.075 0.000 1.142 308 Q CB 0.781 29.464 28.738 -0.092 0.000 1.175 308 Q HN -0.360 7.738 8.270 -0.184 0.061 0.625 309 D N 0.094 120.411 120.400 -0.137 0.000 2.372 309 D HA 0.195 nan 4.640 nan 0.000 0.243 309 D C -0.814 175.203 176.300 -0.472 0.000 1.121 309 D CA -1.109 52.666 54.000 -0.374 0.000 0.898 309 D CB 0.043 40.812 40.800 -0.053 0.000 1.202 309 D HN 0.156 8.492 8.370 -0.056 0.000 0.428 310 P HA -0.020 nan 4.420 nan 0.000 0.271 310 P C -1.516 175.529 177.300 -0.426 0.000 1.216 310 P CA -0.169 62.483 63.100 -0.746 0.000 0.776 310 P CB 0.706 31.525 31.700 -1.469 0.000 0.881 311 E N 2.915 122.922 120.200 -0.321 0.000 2.179 311 E HA 0.281 nan 4.350 nan 0.000 0.275 311 E C -0.970 175.296 176.600 -0.558 0.000 0.945 311 E CA -0.990 55.156 56.400 -0.423 0.000 0.792 311 E CB 2.906 32.349 29.700 -0.428 0.000 1.125 311 E HN 0.529 8.645 8.360 -0.228 0.107 0.397 312 V N 2.380 121.911 119.914 -0.638 0.000 2.439 312 V HA 0.487 nan 4.120 nan 0.000 0.282 312 V C -0.650 175.020 176.094 -0.706 0.000 1.039 312 V CA -0.545 61.468 62.300 -0.477 0.000 0.913 312 V CB 0.154 31.807 31.823 -0.283 0.000 0.983 312 V HN 0.380 8.216 8.190 -0.590 0.000 0.460 313 F N 6.268 126.105 119.950 -0.189 0.000 2.539 313 F HA 0.302 nan 4.527 nan 0.000 0.318 313 F C -1.133 174.582 175.800 -0.141 0.000 1.135 313 F CA -1.263 56.556 58.000 -0.301 0.000 0.915 313 F CB 3.874 42.496 39.000 -0.629 0.000 1.176 313 F HN 0.801 9.126 8.300 0.042 0.000 0.440 314 E N 2.989 123.233 120.200 0.073 0.000 2.360 314 E HA -0.065 nan 4.350 nan 0.000 0.269 314 E C -1.001 175.746 176.600 0.244 0.000 1.022 314 E CA -0.274 56.214 56.400 0.146 0.000 0.887 314 E CB 0.556 30.346 29.700 0.151 0.000 0.990 314 E HN 0.254 8.616 8.360 0.004 0.000 0.426 315 I N 6.689 127.388 120.570 0.215 0.000 2.396 315 I HA 0.001 nan 4.170 nan 0.000 0.289 315 I C -1.519 174.702 176.117 0.173 0.000 1.056 315 I CA -2.430 59.003 61.300 0.223 0.000 1.365 315 I CB 0.405 38.457 38.000 0.087 0.000 1.407 315 I HN 0.040 8.339 8.210 0.147 0.000 0.509 316 P HA 0.073 nan 4.420 nan 0.000 0.255 316 P C -0.876 176.472 177.300 0.079 0.000 1.173 316 P CA -0.997 62.177 63.100 0.124 0.000 0.780 316 P CB -0.061 31.695 31.700 0.093 0.000 0.758 317 P HA -0.262 nan 4.420 nan 0.000 0.218 317 P C 0.900 178.230 177.300 0.050 0.000 1.146 317 P CA 2.471 65.613 63.100 0.071 0.000 0.820 317 P CB -0.218 31.530 31.700 0.079 0.000 0.778 318 D N -2.412 118.013 120.400 0.042 0.000 2.312 318 D HA -0.152 nan 4.640 nan 0.000 0.211 318 D C 1.164 177.475 176.300 0.018 0.000 0.964 318 D CA 1.719 55.736 54.000 0.028 0.000 0.877 318 D CB -0.943 39.872 40.800 0.025 0.000 0.924 318 D HN 0.405 8.777 8.370 0.048 0.027 0.515 319 L N -1.569 119.663 121.223 0.015 0.000 2.395 319 L HA -0.008 nan 4.340 nan 0.000 0.218 319 L C -0.452 176.417 176.870 -0.002 0.000 1.130 319 L CA 0.651 55.490 54.840 -0.002 0.000 0.826 319 L CB 0.657 42.703 42.059 -0.021 0.000 0.941 319 L HN -0.175 7.916 8.230 0.024 0.154 0.451 320 V N -0.414 119.505 119.914 0.009 0.000 2.320 320 V HA 0.014 nan 4.120 nan 0.000 0.265 320 V C -0.960 175.150 176.094 0.026 0.000 1.048 320 V CA -0.994 61.311 62.300 0.008 0.000 0.865 320 V CB -1.020 30.811 31.823 0.012 0.000 1.043 320 V HN -0.808 7.220 8.190 0.020 0.174 0.474 321 L N 9.227 130.468 121.223 0.030 0.000 2.281 321 L HA 0.316 nan 4.340 nan 0.000 0.285 321 L C -1.492 175.399 176.870 0.034 0.000 1.074 321 L CA -0.323 54.532 54.840 0.025 0.000 0.817 321 L CB 1.582 43.655 42.059 0.023 0.000 1.168 321 L HN 0.165 8.413 8.230 0.030 0.000 0.434 322 E N 4.997 125.201 120.200 0.006 0.000 2.212 322 E HA 0.486 nan 4.350 nan 0.000 0.268 322 E C -1.282 175.261 176.600 -0.095 0.000 0.902 322 E CA -1.378 55.020 56.400 -0.005 0.000 0.779 322 E CB 3.225 32.940 29.700 0.024 0.000 1.172 322 E HN 0.078 8.434 8.360 -0.007 0.000 0.409 323 V N 4.314 124.127 119.914 -0.167 0.000 2.364 323 V HA 0.139 nan 4.120 nan 0.000 0.272 323 V C -0.308 175.691 176.094 -0.159 0.000 1.036 323 V CA -0.822 61.301 62.300 -0.295 0.000 0.880 323 V CB 0.150 31.514 31.823 -0.764 0.000 0.991 323 V HN 0.973 8.993 8.190 -0.121 0.098 0.460 324 T N 7.135 121.608 114.554 -0.136 0.000 2.855 324 T HA 0.114 nan 4.350 nan 0.000 0.290 324 T C -0.043 174.618 174.700 -0.065 0.000 0.941 324 T CA -0.601 61.441 62.100 -0.096 0.000 1.030 324 T CB -0.685 68.136 68.868 -0.079 0.000 0.935 324 T HN 0.008 8.455 8.240 -0.146 -0.295 0.564 336 L N -0.031 121.226 121.223 0.056 0.000 2.127 336 L HA -0.164 nan 4.340 nan 0.000 0.211 336 L C 0.909 177.844 176.870 0.109 0.000 1.089 336 L CA 0.644 55.531 54.840 0.078 0.000 0.757 336 L CB -0.197 41.908 42.059 0.077 0.000 0.899 336 L HN 0.178 8.437 8.230 0.049 0.000 0.434 337 G N -3.310 105.541 108.800 0.086 0.000 2.258 337 G HA2 -0.461 nan 3.960 nan 0.000 0.274 337 G HA3 -0.461 nan 3.960 nan 0.000 0.274 337 G C -0.292 174.665 174.900 0.096 0.000 1.021 337 G CA 0.594 45.746 45.100 0.087 0.000 0.798 337 G HN -0.580 7.960 8.290 0.064 -0.212 0.507 338 L N -1.878 119.399 121.223 0.091 0.000 2.417 338 L HA 0.063 nan 4.340 nan 0.000 0.268 338 L C -0.818 175.981 176.870 -0.119 0.000 1.158 338 L CA -0.112 54.774 54.840 0.076 0.000 0.819 338 L CB 0.476 42.630 42.059 0.159 0.000 1.112 338 L HN -0.330 7.923 8.230 0.086 0.029 0.458 339 K N -1.597 118.615 120.400 -0.313 0.000 2.499 339 K HA 0.485 nan 4.320 nan 0.000 0.284 339 K C -2.410 174.234 176.600 0.074 0.000 1.039 339 K CA -1.345 54.806 56.287 -0.227 0.000 0.873 339 K CB 3.454 35.716 32.500 -0.397 0.000 1.545 339 K HN -0.293 7.701 8.250 -0.426 0.000 0.402 340 W N -1.436 119.813 121.300 -0.084 0.000 3.153 340 W HA 0.199 nan 4.660 nan 0.000 0.316 340 W C -2.581 174.003 176.519 0.109 0.000 1.255 340 W CA -0.575 56.834 57.345 0.107 0.000 1.192 340 W CB 3.945 33.405 29.460 0.001 0.000 1.400 340 W HN 0.408 8.654 8.180 0.109 0.000 0.568 341 Y N -2.129 117.908 120.300 -0.438 0.000 2.326 341 Y HA 0.174 nan 4.550 nan 0.000 0.333 341 Y C -1.547 174.446 175.900 0.155 0.000 1.240 341 Y CA -1.171 56.791 58.100 -0.230 0.000 1.365 341 Y CB 0.517 38.705 38.460 -0.453 0.000 1.289 341 Y HN -0.101 7.101 8.280 -1.796 0.000 0.548 342 A N 1.272 124.272 122.820 0.301 0.000 1.975 342 A HA 0.007 nan 4.320 nan 0.000 0.215 342 A C -1.717 176.155 177.584 0.480 0.000 1.170 342 A CA 1.533 53.815 52.037 0.408 0.000 0.656 342 A CB 0.715 19.821 19.000 0.178 0.000 0.821 342 A HN 0.866 9.148 8.150 0.219 0.000 0.449 343 L N -1.600 119.826 121.223 0.338 0.000 2.261 343 L HA 0.362 nan 4.340 nan 0.000 0.289 343 L C -2.381 174.556 176.870 0.111 0.000 1.059 343 L CA -3.877 51.070 54.840 0.178 0.000 0.816 343 L CB 1.729 43.842 42.059 0.090 0.000 1.191 343 L HN -0.366 8.054 8.230 0.318 0.000 0.431 344 P HA 0.218 nan 4.420 nan 0.000 0.291 344 P C -2.404 174.790 177.300 -0.176 0.000 1.378 344 P CA -0.838 62.131 63.100 -0.218 0.000 0.853 344 P CB 0.298 31.538 31.700 -0.766 0.000 1.002 345 A N 3.635 126.344 122.820 -0.184 0.000 2.319 345 A HA 0.518 nan 4.320 nan 0.000 0.310 345 A C -1.404 175.931 177.584 -0.416 0.000 1.152 345 A CA -1.410 50.451 52.037 -0.293 0.000 0.783 345 A CB 2.328 21.151 19.000 -0.294 0.000 1.184 345 A HN -0.099 7.961 8.150 -0.149 0.000 0.474 346 V N 3.420 122.907 119.914 -0.712 0.000 2.488 346 V HA 0.065 nan 4.120 nan 0.000 0.277 346 V C -0.518 175.140 176.094 -0.728 0.000 1.046 346 V CA 0.134 61.968 62.300 -0.776 0.000 0.986 346 V CB -0.256 30.884 31.823 -1.139 0.000 0.989 346 V HN 0.282 7.934 8.190 -0.896 0.000 0.475 347 A N 6.937 129.501 122.820 -0.426 0.000 2.197 347 A HA 0.319 nan 4.320 nan 0.000 0.210 347 A C -0.567 176.904 177.584 -0.187 0.000 1.180 347 A CA 1.770 53.633 52.037 -0.289 0.000 0.846 347 A CB 1.210 20.074 19.000 -0.225 0.000 0.884 347 A HN 0.535 8.366 8.150 -0.356 0.106 0.487 348 N N -4.098 114.493 118.700 -0.181 0.000 2.275 348 N HA 0.001 nan 4.740 nan 0.000 0.236 348 N C -0.626 174.849 175.510 -0.057 0.000 1.154 348 N CA -1.001 51.992 53.050 -0.096 0.000 0.866 348 N CB -0.407 38.029 38.487 -0.086 0.000 1.093 348 N HN -0.507 7.737 8.380 -0.227 0.000 0.515 349 M N -1.413 118.142 119.600 -0.075 0.000 2.494 349 M HA 0.300 nan 4.480 nan 0.000 0.300 349 M C -1.705 174.667 176.300 0.119 0.000 1.189 349 M CA -0.176 55.121 55.300 -0.005 0.000 0.982 349 M CB 3.350 35.920 32.600 -0.050 0.000 1.534 349 M HN -0.840 7.360 8.290 -0.150 0.000 0.488 350 L N -1.029 120.307 121.223 0.188 0.000 2.341 350 L HA 0.641 nan 4.340 nan 0.000 0.278 350 L C -2.289 174.772 176.870 0.317 0.000 1.005 350 L CA -1.489 53.495 54.840 0.240 0.000 0.818 350 L CB 3.414 45.582 42.059 0.182 0.000 1.259 350 L HN 0.521 8.751 8.230 0.169 0.101 0.418 351 L N 5.814 127.220 121.223 0.305 0.000 2.264 351 L HA 0.604 nan 4.340 nan 0.000 0.289 351 L C -2.270 174.732 176.870 0.220 0.000 1.044 351 L CA -0.797 54.143 54.840 0.167 0.000 0.807 351 L CB 1.627 43.727 42.059 0.069 0.000 1.192 351 L HN 0.534 8.962 8.230 0.330 0.000 0.425 352 E N 7.983 128.274 120.200 0.152 0.000 2.166 352 E HA 0.659 nan 4.350 nan 0.000 0.275 352 E C -2.861 173.750 176.600 0.018 0.000 0.941 352 E CA -1.638 54.844 56.400 0.137 0.000 0.784 352 E CB 3.383 33.229 29.700 0.243 0.000 1.115 352 E HN 0.497 8.918 8.360 0.102 0.000 0.399 353 V N 5.319 125.215 119.914 -0.031 0.000 2.752 353 V HA 0.530 nan 4.120 nan 0.000 0.302 353 V C -1.110 174.876 176.094 -0.180 0.000 1.133 353 V CA -1.227 60.950 62.300 -0.205 0.000 0.919 353 V CB 3.024 34.601 31.823 -0.411 0.000 1.026 353 V HN 0.536 8.738 8.190 0.020 0.000 0.429 354 G N 7.862 116.618 108.800 -0.073 0.000 2.379 354 G HA2 -0.468 nan 3.960 nan 0.000 0.297 354 G HA3 -0.468 nan 3.960 nan 0.000 0.297 354 G C 0.222 175.279 174.900 0.261 0.000 1.004 354 G CA 1.383 46.616 45.100 0.221 0.000 0.921 354 G HN 0.962 9.227 8.290 -0.041 0.000 0.511 355 G N -2.282 106.564 108.800 0.076 0.000 2.225 355 G HA2 -0.467 nan 3.960 nan 0.000 0.254 355 G HA3 -0.467 nan 3.960 nan 0.000 0.254 355 G C -0.209 174.684 174.900 -0.012 0.000 0.988 355 G CA 0.023 45.150 45.100 0.044 0.000 0.625 355 G HN -0.245 8.245 8.290 -0.023 -0.214 0.527 356 L N 0.596 121.783 121.223 -0.060 0.000 2.399 356 L HA 0.135 nan 4.340 nan 0.000 0.266 356 L C -0.860 175.905 176.870 -0.175 0.000 1.114 356 L CA -0.298 54.419 54.840 -0.205 0.000 0.804 356 L CB 0.945 42.797 42.059 -0.345 0.000 1.146 356 L HN -0.132 7.890 8.230 -0.024 0.194 0.451 357 E N -0.816 119.198 120.200 -0.311 0.000 2.272 357 E HA 0.558 nan 4.350 nan 0.000 0.269 357 E C -1.202 175.196 176.600 -0.336 0.000 0.877 357 E CA -1.332 54.967 56.400 -0.170 0.000 0.755 357 E CB 3.458 33.086 29.700 -0.120 0.000 1.192 357 E HN 0.104 8.205 8.360 -0.432 0.000 0.422 358 F N 2.590 122.539 119.950 -0.003 0.000 2.434 358 F HA 0.476 nan 4.527 nan 0.000 0.367 358 F C -1.894 173.954 175.800 0.081 0.000 1.093 358 F CA -2.788 55.232 58.000 0.033 0.000 1.085 358 F CB 0.160 39.173 39.000 0.021 0.000 1.322 358 F HN 0.913 9.299 8.300 0.328 0.110 0.452 359 P HA -0.159 nan 4.420 nan 0.000 0.225 359 P C -1.753 175.654 177.300 0.178 0.000 1.148 359 P CA 0.925 64.116 63.100 0.152 0.000 0.779 359 P CB 0.024 31.787 31.700 0.104 0.000 0.780 360 A N -2.101 120.875 122.820 0.260 0.000 2.363 360 A HA 0.380 nan 4.320 nan 0.000 0.296 360 A C -2.426 175.410 177.584 0.421 0.000 1.237 360 A CA -1.219 50.992 52.037 0.290 0.000 0.773 360 A CB 1.126 20.272 19.000 0.243 0.000 1.153 360 A HN -0.101 8.173 8.150 0.304 0.059 0.473 361 C N 0.399 119.882 119.300 0.304 0.000 3.079 361 C HA 0.408 nan 4.460 nan 0.000 0.246 361 C C -2.422 172.657 174.990 0.148 0.000 1.025 361 C CA -3.818 55.340 59.018 0.234 0.000 1.081 361 C CB -0.591 27.273 27.740 0.208 0.000 1.757 361 C HN 0.305 8.661 8.230 0.210 0.000 0.646 362 P HA 0.172 nan 4.420 nan 0.000 0.268 362 P C -1.761 175.535 177.300 -0.006 0.000 1.204 362 P CA 0.193 63.235 63.100 -0.097 0.000 0.768 362 P CB -0.024 31.610 31.700 -0.110 0.000 0.842 363 F N -1.135 118.726 119.950 -0.148 0.000 2.650 363 F HA 0.869 nan 4.527 nan 0.000 0.320 363 F C -2.890 172.807 175.800 -0.172 0.000 1.091 363 F CA -2.405 55.519 58.000 -0.128 0.000 0.962 363 F CB 3.343 42.117 39.000 -0.377 0.000 1.363 363 F HN 0.134 7.899 8.300 -0.891 0.000 0.482 364 N N -2.401 116.412 118.700 0.189 0.000 2.825 364 N HA 0.611 nan 4.740 nan 0.000 0.253 364 N C -1.857 173.593 175.510 -0.100 0.000 1.426 364 N CA -0.576 52.492 53.050 0.029 0.000 0.851 364 N CB 3.711 42.233 38.487 0.058 0.000 1.470 364 N HN 0.045 8.545 8.380 0.200 0.000 0.517 365 G N -1.916 106.778 108.800 -0.177 0.000 3.039 365 G HA2 0.315 nan 3.960 nan 0.000 0.202 365 G HA3 0.315 nan 3.960 nan 0.000 0.202 365 G C -2.810 171.974 174.900 -0.193 0.000 1.151 365 G CA -0.041 44.832 45.100 -0.379 0.000 0.836 365 G HN 0.009 8.209 8.290 -0.149 0.000 0.598 366 W N -3.715 117.567 121.300 -0.029 0.000 2.975 366 W HA 0.427 nan 4.660 nan 0.000 0.342 366 W C -1.321 175.165 176.519 -0.055 0.000 1.168 366 W CA -3.085 54.242 57.345 -0.030 0.000 1.141 366 W CB 1.384 30.881 29.460 0.061 0.000 1.445 366 W HN -0.519 7.086 8.180 -0.958 0.000 0.560 367 Y N 0.067 120.550 120.300 0.305 0.000 2.607 367 Y HA -0.225 nan 4.550 nan 0.000 0.348 367 Y C 0.832 176.809 175.900 0.128 0.000 1.261 367 Y CA 0.765 58.922 58.100 0.095 0.000 1.480 367 Y CB 0.291 38.660 38.460 -0.152 0.000 1.358 367 Y HN 0.543 9.065 8.280 0.402 0.000 0.630 414 V N 2.475 122.390 119.914 0.002 0.000 2.878 414 V HA -0.064 nan 4.120 nan 0.000 0.250 414 V C 0.999 177.143 176.094 0.084 0.000 1.075 414 V CA 1.690 64.007 62.300 0.028 0.000 1.096 414 V CB -0.051 31.782 31.823 0.017 0.000 0.724 414 V HN 0.010 8.199 8.190 -0.001 0.000 0.467 415 A N 0.460 123.331 122.820 0.084 0.000 1.940 415 A HA -0.160 nan 4.320 nan 0.000 0.219 415 A C 2.357 180.084 177.584 0.239 0.000 1.176 415 A CA 3.030 55.175 52.037 0.180 0.000 0.631 415 A CB -1.012 18.057 19.000 0.115 0.000 0.814 415 A HN 0.232 8.410 8.150 0.046 0.000 0.446 416 V N 0.341 120.330 119.914 0.125 0.000 2.237 416 V HA -0.412 nan 4.120 nan 0.000 0.245 416 V C 1.939 178.144 176.094 0.184 0.000 1.046 416 V CA 3.468 65.851 62.300 0.138 0.000 1.007 416 V CB -0.657 31.175 31.823 0.015 0.000 0.638 416 V HN -0.052 8.174 8.190 0.071 0.006 0.445 417 L N -3.386 117.891 121.223 0.090 0.000 2.081 417 L HA -0.504 nan 4.340 nan 0.000 0.212 417 L C 2.323 179.280 176.870 0.145 0.000 1.080 417 L CA 3.157 58.040 54.840 0.072 0.000 0.754 417 L CB -1.063 41.016 42.059 0.034 0.000 0.893 417 L HN -0.767 7.491 8.230 0.048 0.000 0.433 418 H N -0.435 118.682 119.070 0.079 0.000 2.372 418 H HA -0.204 nan 4.556 nan 0.000 0.301 418 H C 1.946 177.329 175.328 0.092 0.000 1.065 418 H CA 3.643 59.734 56.048 0.071 0.000 1.364 418 H CB 0.071 29.859 29.762 0.043 0.000 1.406 418 H HN 0.175 8.504 8.280 0.263 0.109 0.521 419 S N 2.134 117.567 115.700 -0.444 0.000 2.383 419 S HA -0.317 nan 4.470 nan 0.000 0.227 419 S C 2.032 176.542 174.600 -0.149 0.000 1.026 419 S CA 4.100 62.053 58.200 -0.412 0.000 0.981 419 S CB -0.389 62.686 63.200 -0.207 0.000 0.818 419 S HN -0.122 8.039 8.310 -0.118 0.079 0.472 420 F N 1.794 121.680 119.950 -0.107 0.000 2.102 420 F HA -0.371 nan 4.527 nan 0.000 0.298 420 F C 1.700 177.476 175.800 -0.041 0.000 1.105 420 F CA 4.895 62.876 58.000 -0.032 0.000 1.239 420 F CB -0.075 38.935 39.000 0.016 0.000 0.991 420 F HN 0.320 8.814 8.300 0.323 0.000 0.474 421 Q N -1.200 118.686 119.800 0.142 0.000 2.046 421 Q HA -0.349 nan 4.340 nan 0.000 0.200 421 Q C 2.833 178.833 176.000 0.000 0.000 0.975 421 Q CA 3.354 59.198 55.803 0.069 0.000 0.836 421 Q CB -0.201 28.580 28.738 0.072 0.000 0.896 421 Q HN -0.521 7.850 8.270 0.169 0.000 0.428 422 K N 0.463 120.821 120.400 -0.071 0.000 2.103 422 K HA -0.241 nan 4.320 nan 0.000 0.207 422 K C 1.935 178.492 176.600 -0.071 0.000 1.048 422 K CA 2.379 58.615 56.287 -0.085 0.000 0.930 422 K CB -0.258 32.131 32.500 -0.185 0.000 0.716 422 K HN 0.174 8.244 8.250 -0.120 0.108 0.444 423 Q N -4.259 115.485 119.800 -0.094 0.000 2.280 423 Q HA 0.057 nan 4.340 nan 0.000 0.202 423 Q C -0.849 175.116 176.000 -0.057 0.000 0.903 423 Q CA -0.193 55.558 55.803 -0.087 0.000 0.948 423 Q CB 0.599 29.256 28.738 -0.135 0.000 1.058 423 Q HN -0.479 7.720 8.270 -0.117 0.000 0.493 424 N N -2.090 116.594 118.700 -0.027 0.000 2.727 424 N HA -0.395 nan 4.740 nan 0.000 0.249 424 N C -0.980 174.536 175.510 0.011 0.000 1.048 424 N CA 1.270 54.319 53.050 -0.002 0.000 0.714 424 N CB -1.463 37.018 38.487 -0.009 0.000 0.959 424 N HN -0.383 7.773 8.380 -0.024 0.210 0.544 425 V N -1.020 118.919 119.914 0.041 0.000 2.398 425 V HA 0.245 nan 4.120 nan 0.000 0.286 425 V C 0.068 176.297 176.094 0.224 0.000 1.026 425 V CA -0.921 61.443 62.300 0.106 0.000 0.868 425 V CB 0.565 32.402 31.823 0.023 0.000 0.982 425 V HN 0.034 8.245 8.190 0.035 0.000 0.443 426 T N 9.203 123.826 114.554 0.115 0.000 2.871 426 T HA -0.014 nan 4.350 nan 0.000 0.296 426 T C -0.992 173.749 174.700 0.069 0.000 0.998 426 T CA 1.931 63.996 62.100 -0.059 0.000 1.162 426 T CB -0.440 68.207 68.868 -0.369 0.000 0.947 426 T HN 0.093 8.382 8.240 0.082 0.000 0.536 427 I N -0.798 119.749 120.570 -0.038 0.000 2.934 427 I HA 0.612 nan 4.170 nan 0.000 0.306 427 I C -0.733 175.404 176.117 0.034 0.000 1.110 427 I CA -2.913 58.431 61.300 0.072 0.000 1.019 427 I CB 3.317 41.302 38.000 -0.024 0.000 1.227 427 I HN -0.010 8.139 8.210 -0.102 0.000 0.434 428 M N 4.777 124.542 119.600 0.274 0.000 3.596 428 M HA 0.032 nan 4.480 nan 0.000 0.219 428 M C -1.367 174.971 176.300 0.064 0.000 1.471 428 M CA -1.779 53.689 55.300 0.280 0.000 1.644 428 M CB -1.427 31.399 32.600 0.377 0.000 1.083 428 M HN 0.357 8.738 8.290 0.334 0.109 0.579 429 D N 2.571 122.969 120.400 -0.004 0.000 2.432 429 D HA 0.199 nan 4.640 nan 0.000 0.258 429 D C 0.572 176.841 176.300 -0.053 0.000 1.146 429 D CA -1.505 52.453 54.000 -0.069 0.000 1.015 429 D CB 0.699 41.497 40.800 -0.004 0.000 1.107 429 D HN -0.379 7.928 8.370 -0.016 0.054 0.529 430 H N 0.311 119.424 119.070 0.071 0.000 2.353 430 H HA -0.465 nan 4.556 nan 0.000 0.298 430 H C 1.738 177.119 175.328 0.088 0.000 1.103 430 H CA 4.792 60.880 56.048 0.067 0.000 1.293 430 H CB -0.102 29.694 29.762 0.057 0.000 1.372 430 H HN 0.519 8.651 8.280 -0.247 0.000 0.501 431 H N -1.251 117.891 119.070 0.120 0.000 2.293 431 H HA -0.350 nan 4.556 nan 0.000 0.300 431 H C 1.667 177.018 175.328 0.038 0.000 1.082 431 H CA 3.244 59.331 56.048 0.065 0.000 1.308 431 H CB 0.189 29.970 29.762 0.031 0.000 1.375 431 H HN -0.151 8.295 8.280 0.293 0.009 0.495 432 T N 1.862 116.236 114.554 -0.300 0.000 2.788 432 T HA -0.328 nan 4.350 nan 0.000 0.268 432 T C 1.943 176.593 174.700 -0.084 0.000 1.044 432 T CA 4.873 66.754 62.100 -0.366 0.000 1.139 432 T CB -0.570 68.100 68.868 -0.330 0.000 0.867 432 T HN 0.203 8.757 8.240 -0.074 -0.358 0.454 433 A N 1.523 124.364 122.820 0.034 0.000 1.902 433 A HA -0.252 nan 4.320 nan 0.000 0.217 433 A C 1.869 179.528 177.584 0.125 0.000 1.181 433 A CA 3.469 55.575 52.037 0.116 0.000 0.623 433 A CB -1.005 18.058 19.000 0.104 0.000 0.818 433 A HN 0.550 8.523 8.150 0.028 0.194 0.443 434 S N -1.506 114.249 115.700 0.092 0.000 2.355 434 S HA -0.267 nan 4.470 nan 0.000 0.222 434 S C 2.161 176.832 174.600 0.118 0.000 1.031 434 S CA 3.425 61.696 58.200 0.117 0.000 0.993 434 S CB -0.375 62.891 63.200 0.109 0.000 0.859 434 S HN -0.166 8.001 8.310 0.075 0.188 0.453 435 E N 1.398 121.600 120.200 0.003 0.000 2.038 435 E HA -0.357 nan 4.350 nan 0.000 0.195 435 E C 2.386 179.000 176.600 0.024 0.000 1.000 435 E CA 3.638 60.014 56.400 -0.041 0.000 0.803 435 E CB -0.018 29.527 29.700 -0.259 0.000 0.750 435 E HN 0.359 8.568 8.360 -0.068 0.110 0.448 436 S N -0.539 115.201 115.700 0.066 0.000 2.368 436 S HA -0.281 nan 4.470 nan 0.000 0.224 436 S C 1.941 176.637 174.600 0.160 0.000 1.029 436 S CA 3.625 61.922 58.200 0.162 0.000 0.988 436 S CB -0.388 63.023 63.200 0.351 0.000 0.838 436 S HN 0.239 8.460 8.310 0.031 0.107 0.462 437 F N 4.681 124.670 119.950 0.065 0.000 2.126 437 F HA -0.336 nan 4.527 nan 0.000 0.299 437 F C 1.315 177.150 175.800 0.058 0.000 1.096 437 F CA 3.411 61.451 58.000 0.066 0.000 1.255 437 F CB -0.004 39.025 39.000 0.048 0.000 0.997 437 F HN -0.638 7.854 8.300 0.321 0.000 0.479 438 M N -0.022 119.639 119.600 0.102 0.000 2.073 438 M HA -0.509 nan 4.480 nan 0.000 0.258 438 M C 1.639 177.872 176.300 -0.113 0.000 1.070 438 M CA 3.418 58.715 55.300 -0.006 0.000 1.103 438 M CB -0.280 32.354 32.600 0.058 0.000 1.321 438 M HN 0.101 8.524 8.290 0.221 0.000 0.405 439 K N -2.139 118.224 120.400 -0.061 0.000 2.032 439 K HA -0.427 nan 4.320 nan 0.000 0.209 439 K C 2.684 179.183 176.600 -0.168 0.000 1.048 439 K CA 2.829 59.069 56.287 -0.078 0.000 0.927 439 K CB -1.033 31.459 32.500 -0.014 0.000 0.712 439 K HN -0.242 8.004 8.250 -0.007 0.000 0.441 440 H N 0.866 119.764 119.070 -0.286 0.000 2.319 440 H HA -0.279 nan 4.556 nan 0.000 0.297 440 H C 3.020 178.046 175.328 -0.503 0.000 1.097 440 H CA 3.166 58.946 56.048 -0.446 0.000 1.285 440 H CB 0.027 29.457 29.762 -0.554 0.000 1.368 440 H HN 0.207 8.348 8.280 -0.051 0.108 0.495 441 M N -1.249 117.880 119.600 -0.785 0.000 2.175 441 M HA -0.187 nan 4.480 nan 0.000 0.264 441 M C 2.431 178.477 176.300 -0.423 0.000 1.063 441 M CA 2.177 57.055 55.300 -0.703 0.000 1.119 441 M CB -0.334 31.905 32.600 -0.603 0.000 1.377 441 M HN 0.364 8.083 8.290 -0.627 0.194 0.415 442 Q N -1.831 117.784 119.800 -0.308 0.000 2.482 442 Q HA -0.137 nan 4.340 nan 0.000 0.209 442 Q C 0.632 176.510 176.000 -0.204 0.000 0.961 442 Q CA 1.117 56.802 55.803 -0.197 0.000 0.945 442 Q CB -1.366 27.297 28.738 -0.125 0.000 1.012 442 Q HN 0.251 8.118 8.270 -0.305 0.221 0.515 443 N N -1.526 116.995 118.700 -0.298 0.000 2.412 443 N HA -0.003 nan 4.740 nan 0.000 0.184 443 N C -0.860 174.491 175.510 -0.265 0.000 1.101 443 N CA 0.405 53.295 53.050 -0.267 0.000 0.881 443 N CB 0.395 38.687 38.487 -0.325 0.000 0.969 443 N HN -0.580 7.436 8.380 -0.401 0.123 0.459 444 E N 1.000 121.020 120.200 -0.299 0.000 1.986 444 E HA 0.070 nan 4.350 nan 0.000 0.264 444 E C -1.711 174.807 176.600 -0.137 0.000 1.023 444 E CA -0.769 55.499 56.400 -0.220 0.000 0.834 444 E CB -1.165 28.383 29.700 -0.254 0.000 1.111 444 E HN -0.547 7.402 8.360 -0.348 0.203 0.417 479 L N 4.053 125.140 121.223 -0.226 0.000 2.289 479 L HA 0.350 nan 4.340 nan 0.000 0.285 479 L C -1.348 175.465 176.870 -0.095 0.000 1.049 479 L CA -0.434 54.315 54.840 -0.152 0.000 0.804 479 L CB 0.709 42.681 42.059 -0.144 0.000 1.195 479 L HN 0.245 8.245 8.230 -0.382 0.000 0.428 480 S N 1.932 117.649 115.700 0.028 0.000 2.543 480 S HA 0.268 nan 4.470 nan 0.000 0.273 480 S C -2.690 171.946 174.600 0.059 0.000 1.152 480 S CA -2.551 55.690 58.200 0.069 0.000 0.910 480 S CB 2.192 65.435 63.200 0.071 0.000 1.105 480 S HN -0.050 8.276 8.310 0.027 0.000 0.465 481 P HA 0.260 nan 4.420 nan 0.000 0.272 481 P C -2.172 175.100 177.300 -0.047 0.000 1.240 481 P CA -0.081 62.971 63.100 -0.081 0.000 0.791 481 P CB 0.543 32.105 31.700 -0.231 0.000 0.978 482 F N 0.105 119.847 119.950 -0.347 0.000 2.665 482 F HA 0.215 nan 4.527 nan 0.000 0.308 482 F C -2.424 173.059 175.800 -0.528 0.000 1.112 482 F CA -0.268 57.464 58.000 -0.446 0.000 0.972 482 F CB 4.727 43.485 39.000 -0.404 0.000 1.295 482 F HN 0.238 8.475 8.300 -0.106 0.000 0.440 483 Y N 4.170 123.983 120.300 -0.811 0.000 2.404 483 Y HA 0.240 nan 4.550 nan 0.000 0.344 483 Y C -0.844 174.749 175.900 -0.511 0.000 0.970 483 Y CA -0.645 57.167 58.100 -0.479 0.000 1.180 483 Y CB 0.052 38.243 38.460 -0.448 0.000 1.138 483 Y HN 0.473 7.858 8.280 -1.492 0.000 0.510 484 Y N 2.832 123.171 120.300 0.066 0.000 2.376 484 Y HA 0.161 nan 4.550 nan 0.000 0.325 484 Y C -0.613 175.251 175.900 -0.060 0.000 1.199 484 Y CA -0.846 57.310 58.100 0.094 0.000 1.206 484 Y CB 2.385 40.941 38.460 0.160 0.000 1.229 484 Y HN 0.886 9.281 8.280 0.363 0.104 0.480 485 Y N 0.888 121.358 120.300 0.282 0.000 2.295 485 Y HA -0.010 nan 4.550 nan 0.000 0.331 485 Y C -0.302 175.663 175.900 0.107 0.000 1.311 485 Y CA 0.916 59.100 58.100 0.142 0.000 1.430 485 Y CB 1.203 39.720 38.460 0.096 0.000 1.339 485 Y HN 0.787 9.348 8.280 0.468 0.000 0.552 486 Q N -2.040 117.872 119.800 0.187 0.000 2.484 486 Q HA 0.321 nan 4.340 nan 0.000 0.285 486 Q C -1.462 174.512 176.000 -0.043 0.000 1.097 486 Q CA -1.930 53.899 55.803 0.044 0.000 0.802 486 Q CB 3.770 32.500 28.738 -0.013 0.000 1.444 486 Q HN 0.150 8.557 8.270 0.228 0.000 0.429 487 I N 1.437 121.938 120.570 -0.115 0.000 2.441 487 I HA 0.015 nan 4.170 nan 0.000 0.287 487 I C 0.174 176.070 176.117 -0.368 0.000 1.049 487 I CA -1.004 60.174 61.300 -0.203 0.000 1.381 487 I CB 0.157 38.050 38.000 -0.179 0.000 1.409 487 I HN 0.413 8.563 8.210 -0.100 0.000 0.523 488 E N 8.021 127.894 120.200 -0.545 0.000 2.694 488 E HA -0.133 nan 4.350 nan 0.000 0.250 488 E C -0.435 175.516 176.600 -1.082 0.000 0.963 488 E CA -0.134 55.654 56.400 -1.021 0.000 0.949 488 E CB -0.383 28.367 29.700 -1.583 0.000 0.911 488 E HN 0.436 8.517 8.360 -0.464 0.000 0.500 489 P HA -0.180 nan 4.420 nan 0.000 0.218 489 P C 0.059 176.749 177.300 -1.017 0.000 1.146 489 P CA 2.236 64.697 63.100 -1.066 0.000 0.813 489 P CB -0.071 30.699 31.700 -1.551 0.000 0.778 490 W N -5.134 115.657 121.300 -0.848 0.000 2.595 490 W HA 0.025 nan 4.660 nan 0.000 0.257 490 W C 0.542 177.072 176.519 0.019 0.000 1.267 490 W CA 0.987 58.203 57.345 -0.214 0.000 1.300 490 W CB -1.155 28.424 29.460 0.198 0.000 1.120 490 W HN -0.277 7.339 8.180 -0.885 0.033 0.618 491 K N -1.989 118.213 120.400 -0.331 0.000 2.459 491 K HA -0.025 nan 4.320 nan 0.000 0.193 491 K C 0.794 177.333 176.600 -0.101 0.000 1.030 491 K CA 1.553 57.740 56.287 -0.167 0.000 1.026 491 K CB 0.141 32.444 32.500 -0.328 0.000 0.809 491 K HN -0.330 7.268 8.250 -0.831 0.154 0.504 492 T N -6.670 107.804 114.554 -0.133 0.000 2.969 492 T HA 0.181 nan 4.350 nan 0.000 0.258 492 T C 0.441 175.120 174.700 -0.035 0.000 0.962 492 T CA -0.452 61.594 62.100 -0.089 0.000 0.903 492 T CB 1.006 69.788 68.868 -0.143 0.000 1.177 492 T HN -0.633 7.319 8.240 -0.207 0.164 0.511 493 H N 4.456 123.459 119.070 -0.112 0.000 2.964 493 H HA -0.116 nan 4.556 nan 0.000 0.328 493 H C -0.112 175.156 175.328 -0.098 0.000 1.030 493 H CA 1.089 57.062 56.048 -0.125 0.000 1.445 493 H CB 0.608 30.300 29.762 -0.116 0.000 1.449 493 H HN -0.118 8.176 8.280 0.024 0.000 0.581 494 I N 8.249 128.378 120.570 -0.735 0.000 2.287 494 I HA -0.055 nan 4.170 nan 0.000 0.290 494 I C -0.708 174.954 176.117 -0.758 0.000 1.069 494 I CA -1.019 59.995 61.300 -0.476 0.000 1.237 494 I CB 0.347 38.186 38.000 -0.268 0.000 1.418 494 I HN 0.103 7.873 8.210 -0.733 0.000 0.481 495 W N 7.317 128.453 121.300 -0.274 0.000 2.308 495 W HA -0.094 nan 4.660 nan 0.000 0.324 495 W C -0.254 176.239 176.519 -0.042 0.000 1.387 495 W CA 0.240 57.550 57.345 -0.060 0.000 1.250 495 W CB 0.096 29.602 29.460 0.077 0.000 1.257 495 W HN 0.259 8.527 8.180 0.145 0.000 0.554 496 Q N 5.501 125.404 119.800 0.172 0.000 2.123 496 Q HA -0.240 nan 4.340 nan 0.000 0.196 496 Q C 0.499 176.592 176.000 0.155 0.000 0.958 496 Q CA 1.450 57.318 55.803 0.109 0.000 0.841 496 Q CB 0.582 29.360 28.738 0.066 0.000 0.915 496 Q HN 0.141 8.979 8.270 0.189 -0.455 0.455 497 N N 0.000 118.843 118.700 0.239 0.000 1.763 497 N HA 0.000 nan 4.740 nan 0.000 0.220 497 N CA 0.000 53.155 53.050 0.176 0.000 0.885 497 N CB 0.000 38.565 38.487 0.129 0.000 1.341 497 N HN 0.000 8.883 8.380 0.336 -0.302 0.667