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 2zlc_1_A DATA FIRST_RESID 123 DATA SEQUENCE KLSEEQQHII AILLDAHHKT YDPTYADFRD FRPPVRMXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXSPLSM DATA SEQUENCE LPHLADLVSY SIQKVIGFAK MIPGFRDLTS DDQIVLLKSS AIEVIMLRSN DATA SEQUENCE QSFTMDDMSW DCGSQDYKYD VTDVSKAGHT LELIEPLIKF QVGLKKLNLH DATA SEQUENCE EEEHVLLMAI CIVSPDRPGV QDAKLVEAIQ DRLSNTLQTY IRCRHPPPGS DATA SEQUENCE HQLYAKMIQK LADLRSLNEE HSKQYRSLSF QPENSMKLTP LVLEVFGN 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 123 K HA 0.000 nan 4.320 nan 0.000 0.191 123 K C 0.000 176.610 176.600 0.017 0.000 0.988 123 K CA 0.000 56.290 56.287 0.006 0.000 0.838 123 K CB 0.000 32.504 32.500 0.007 0.000 1.064 124 L N 3.489 124.727 121.223 0.026 0.000 2.515 124 L HA 0.063 4.406 4.340 0.005 0.000 0.281 124 L C 0.690 177.590 176.870 0.049 0.000 1.131 124 L CA 0.109 54.979 54.840 0.051 0.000 0.905 124 L CB 0.213 42.315 42.059 0.072 0.000 1.246 124 L HN 0.765 nan 8.230 nan 0.000 0.463 125 S N 2.420 118.147 115.700 0.045 0.000 2.580 125 S HA 0.018 4.491 4.470 0.005 0.000 0.261 125 S C 1.097 175.728 174.600 0.052 0.000 1.366 125 S CA -0.619 57.605 58.200 0.040 0.000 0.996 125 S CB 0.897 64.118 63.200 0.035 0.000 0.902 125 S HN 0.559 nan 8.310 nan 0.000 0.566 126 E N 0.701 120.926 120.200 0.041 0.000 2.110 126 E HA -0.177 4.176 4.350 0.005 0.000 0.193 126 E C 1.933 178.577 176.600 0.073 0.000 0.988 126 E CA 1.496 57.922 56.400 0.044 0.000 0.804 126 E CB -0.380 29.329 29.700 0.014 0.000 0.745 126 E HN 0.937 nan 8.360 nan 0.000 0.458 127 E N 1.020 121.261 120.200 0.069 0.000 2.106 127 E HA -0.180 4.173 4.350 0.005 0.000 0.192 127 E C 1.968 178.642 176.600 0.124 0.000 0.984 127 E CA 0.877 57.340 56.400 0.104 0.000 0.806 127 E CB 0.110 29.854 29.700 0.072 0.000 0.750 127 E HN 0.243 nan 8.360 nan 0.000 0.458 128 Q N -0.120 119.736 119.800 0.093 0.000 2.167 128 Q HA -0.159 4.184 4.340 0.005 0.000 0.202 128 Q C 2.200 178.263 176.000 0.105 0.000 0.970 128 Q CA 1.338 57.195 55.803 0.090 0.000 0.855 128 Q CB 0.049 28.837 28.738 0.084 0.000 0.911 128 Q HN 0.427 nan 8.270 nan 0.000 0.438 129 Q N -0.601 119.270 119.800 0.119 0.000 2.172 129 Q HA -0.176 4.168 4.340 0.005 0.000 0.200 129 Q C 1.814 177.897 176.000 0.139 0.000 0.964 129 Q CA 1.082 56.960 55.803 0.126 0.000 0.855 129 Q CB -0.114 28.692 28.738 0.114 0.000 0.918 129 Q HN 0.407 nan 8.270 nan 0.000 0.444 130 H N 1.104 120.196 119.070 0.036 0.000 2.353 130 H HA -0.056 4.503 4.556 0.005 0.000 0.300 130 H C 1.735 177.076 175.328 0.021 0.000 1.090 130 H CA 1.537 57.600 56.048 0.025 0.000 1.327 130 H CB -0.132 29.642 29.762 0.020 0.000 1.383 130 H HN 0.149 nan 8.280 nan 0.000 0.508 131 I N -0.208 120.354 120.570 -0.014 0.000 2.226 131 I HA -0.262 3.911 4.170 0.005 0.000 0.245 131 I C 2.248 178.323 176.117 -0.070 0.000 1.100 131 I CA 1.322 62.572 61.300 -0.084 0.000 1.374 131 I CB -0.227 37.768 38.000 -0.009 0.000 1.057 131 I HN 0.276 nan 8.210 nan 0.000 0.413 132 I N 0.593 121.153 120.570 -0.016 0.000 2.252 132 I HA -0.260 3.913 4.170 0.005 0.000 0.245 132 I C 2.832 178.941 176.117 -0.013 0.000 1.102 132 I CA 1.184 62.473 61.300 -0.019 0.000 1.385 132 I CB -0.511 37.486 38.000 -0.005 0.000 1.064 132 I HN 0.173 nan 8.210 nan 0.000 0.414 133 A N 1.317 124.135 122.820 -0.004 0.000 1.892 133 A HA -0.217 4.106 4.320 0.005 0.000 0.218 133 A C 2.294 179.855 177.584 -0.038 0.000 1.188 133 A CA 1.719 53.755 52.037 -0.000 0.000 0.631 133 A CB -0.886 18.137 19.000 0.038 0.000 0.822 133 A HN 0.393 nan 8.150 nan 0.000 0.447 134 I N -0.538 119.956 120.570 -0.127 0.000 2.179 134 I HA -0.253 3.920 4.170 0.005 0.000 0.242 134 I C 2.366 178.442 176.117 -0.068 0.000 1.088 134 I CA 1.189 62.404 61.300 -0.141 0.000 1.357 134 I CB -0.333 37.514 38.000 -0.255 0.000 1.051 134 I HN 0.291 nan 8.210 nan 0.000 0.409 135 L N 0.032 121.224 121.223 -0.052 0.000 2.093 135 L HA -0.184 4.159 4.340 0.005 0.000 0.208 135 L C 2.519 179.503 176.870 0.191 0.000 1.085 135 L CA 1.035 55.891 54.840 0.026 0.000 0.755 135 L CB -0.458 41.620 42.059 0.032 0.000 0.904 135 L HN 0.264 nan 8.230 nan 0.000 0.435 136 L N -0.148 121.151 121.223 0.126 0.000 2.012 136 L HA -0.270 4.073 4.340 0.005 0.000 0.210 136 L C 2.263 179.258 176.870 0.208 0.000 1.073 136 L CA 1.710 56.651 54.840 0.169 0.000 0.748 136 L CB -0.503 41.611 42.059 0.092 0.000 0.891 136 L HN 0.315 nan 8.230 nan 0.000 0.431 137 D N -0.249 120.230 120.400 0.132 0.000 2.117 137 D HA -0.167 4.476 4.640 0.005 0.000 0.198 137 D C 2.143 178.564 176.300 0.202 0.000 0.982 137 D CA 1.272 55.353 54.000 0.135 0.000 0.828 137 D CB 0.134 40.969 40.800 0.059 0.000 0.967 137 D HN 0.253 nan 8.370 nan 0.000 0.464 138 A N -0.558 122.370 122.820 0.179 0.000 1.940 138 A HA -0.230 4.093 4.320 0.005 0.000 0.219 138 A C 2.135 179.971 177.584 0.420 0.000 1.176 138 A CA 2.057 54.220 52.037 0.210 0.000 0.631 138 A CB -1.106 17.907 19.000 0.022 0.000 0.814 138 A HN 0.490 nan 8.150 nan 0.000 0.446 139 H N -1.317 117.992 119.070 0.398 0.000 2.357 139 H HA -0.162 4.398 4.556 0.006 0.000 0.301 139 H C 1.895 177.355 175.328 0.221 0.000 1.082 139 H CA 2.113 58.331 56.048 0.285 0.000 1.342 139 H CB -0.498 29.376 29.762 0.187 0.000 1.389 139 H HN 0.711 nan 8.280 nan 0.000 0.511 140 H N 0.325 119.433 119.070 0.064 0.000 2.387 140 H HA -0.049 4.510 4.556 0.005 0.000 0.299 140 H C 1.758 177.082 175.328 -0.006 0.000 1.099 140 H CA 1.974 58.011 56.048 -0.019 0.000 1.315 140 H CB 0.139 29.920 29.762 0.033 0.000 1.380 140 H HN 0.284 nan 8.280 nan 0.000 0.513 141 K N -0.979 119.456 120.400 0.057 0.000 2.418 141 K HA 0.018 4.341 4.320 0.005 0.000 0.195 141 K C 1.123 177.713 176.600 -0.016 0.000 1.035 141 K CA 1.185 57.476 56.287 0.007 0.000 1.003 141 K CB 0.558 33.110 32.500 0.086 0.000 0.793 141 K HN 0.505 nan 8.250 nan 0.000 0.494 142 T N -3.475 111.085 114.554 0.011 0.000 3.043 142 T HA 0.089 4.442 4.350 0.005 0.000 0.272 142 T C -0.397 174.313 174.700 0.017 0.000 0.990 142 T CA -0.413 61.700 62.100 0.021 0.000 0.897 142 T CB -0.005 68.932 68.868 0.116 0.000 1.111 142 T HN -0.003 nan 8.240 nan 0.000 0.529 143 Y N 2.339 122.509 120.300 -0.217 0.000 2.332 143 Y HA 0.545 5.099 4.550 0.006 0.000 0.326 143 Y C -1.365 174.399 175.900 -0.228 0.000 0.978 143 Y CA -1.946 56.036 58.100 -0.195 0.000 1.205 143 Y CB 1.432 39.674 38.460 -0.365 0.000 1.131 143 Y HN 0.022 nan 8.280 nan 0.000 0.462 144 D N 8.584 128.867 120.400 -0.195 0.000 2.428 144 D HA 0.263 4.906 4.640 0.005 0.000 0.221 144 D C -1.902 174.136 176.300 -0.437 0.000 1.123 144 D CA -2.541 51.329 54.000 -0.217 0.000 0.869 144 D CB 1.541 42.256 40.800 -0.142 0.000 1.032 144 D HN 0.326 nan 8.370 nan 0.000 0.506 145 P HA -0.088 nan 4.420 nan 0.000 0.236 145 P C 0.963 177.831 177.300 -0.719 0.000 1.172 145 P CA 0.781 63.600 63.100 -0.469 0.000 0.759 145 P CB -0.019 31.612 31.700 -0.115 0.000 0.843 146 T N -5.946 108.292 114.554 -0.528 0.000 3.057 146 T HA -0.028 4.325 4.350 0.005 0.000 0.254 146 T C 0.863 175.384 174.700 -0.298 0.000 1.094 146 T CA -0.161 61.749 62.100 -0.317 0.000 1.088 146 T CB -1.125 67.645 68.868 -0.163 0.000 0.934 146 T HN 0.049 nan 8.240 nan 0.000 0.497 147 Y N 0.136 120.280 120.300 -0.260 0.000 4.079 147 Y HA -0.311 4.242 4.550 0.005 0.000 0.223 147 Y C 1.842 177.473 175.900 -0.448 0.000 1.155 147 Y CA -0.130 57.626 58.100 -0.573 0.000 1.805 147 Y CB -2.221 35.662 38.460 -0.961 0.000 1.571 147 Y HN 0.457 nan 8.280 nan 0.000 0.654 148 A N -0.093 122.639 122.820 -0.147 0.000 1.972 148 A HA -0.209 4.114 4.320 0.005 0.000 0.219 148 A C 1.912 179.410 177.584 -0.143 0.000 1.169 148 A CA 1.962 53.935 52.037 -0.107 0.000 0.635 148 A CB -0.253 18.706 19.000 -0.069 0.000 0.810 148 A HN 0.522 nan 8.150 nan 0.000 0.446 149 D N -0.907 119.401 120.400 -0.153 0.000 2.312 149 D HA -0.051 4.592 4.640 0.005 0.000 0.211 149 D C 1.122 176.981 176.300 -0.735 0.000 0.964 149 D CA 0.508 54.335 54.000 -0.288 0.000 0.877 149 D CB -0.351 40.317 40.800 -0.220 0.000 0.924 149 D HN 0.426 nan 8.370 nan 0.000 0.515 150 F N 1.508 120.756 119.950 -1.170 0.000 2.373 150 F HA -0.083 4.446 4.527 0.003 0.000 0.300 150 F C 2.177 177.202 175.800 -1.292 0.000 1.080 150 F CA 0.600 57.484 58.000 -1.860 0.000 1.417 150 F CB -0.423 37.717 39.000 -1.432 0.000 1.070 150 F HN -0.047 nan 8.300 nan 0.000 0.546 151 R N -0.127 120.078 120.500 -0.492 0.000 2.148 151 R HA -0.112 4.231 4.340 0.005 0.000 0.227 151 R C 1.410 177.624 176.300 -0.144 0.000 1.103 151 R CA 1.211 57.222 56.100 -0.148 0.000 0.983 151 R CB -0.415 29.865 30.300 -0.034 0.000 0.874 151 R HN 0.215 nan 8.270 nan 0.000 0.451 152 D N 0.330 120.565 120.400 -0.275 0.000 2.312 152 D HA -0.054 4.589 4.640 0.005 0.000 0.211 152 D C 0.487 176.848 176.300 0.101 0.000 0.964 152 D CA 0.731 54.687 54.000 -0.075 0.000 0.877 152 D CB -0.025 40.755 40.800 -0.034 0.000 0.924 152 D HN 0.126 nan 8.370 nan 0.000 0.515 153 F N 1.034 120.942 119.950 -0.070 0.000 2.444 153 F HA 0.214 4.742 4.527 0.001 0.000 0.331 153 F C 1.476 177.310 175.800 0.057 0.000 1.167 153 F CA -1.146 56.804 58.000 -0.084 0.000 1.262 153 F CB 0.612 39.453 39.000 -0.264 0.000 1.196 153 F HN -0.511 nan 8.300 nan 0.000 0.583 154 R N 2.329 122.981 120.500 0.254 0.000 2.583 154 R HA 0.027 4.371 4.340 0.005 0.000 0.274 154 R C -2.274 174.235 176.300 0.349 0.000 0.998 154 R CA -1.200 55.029 56.100 0.216 0.000 1.081 154 R CB -0.291 30.089 30.300 0.134 0.000 0.940 154 R HN 0.240 nan 8.270 nan 0.000 0.413 155 P HA 0.018 nan 4.420 nan 0.000 0.266 155 P C -2.492 174.886 177.300 0.130 0.000 1.195 155 P CA -1.092 62.130 63.100 0.203 0.000 0.768 155 P CB 0.160 31.927 31.700 0.111 0.000 0.838 156 P HA 0.128 nan 4.420 nan 0.000 0.280 156 P C -0.721 176.564 177.300 -0.026 0.000 1.244 156 P CA -0.108 62.906 63.100 -0.143 0.000 0.784 156 P CB 0.695 32.136 31.700 -0.431 0.000 0.913 157 V N 5.615 125.546 119.914 0.028 0.000 2.357 157 V HA 0.364 4.487 4.120 0.005 0.000 0.284 157 V C 0.662 176.775 176.094 0.031 0.000 1.018 157 V CA -0.499 61.815 62.300 0.024 0.000 0.841 157 V CB 1.114 32.958 31.823 0.034 0.000 0.991 157 V HN 0.434 nan 8.190 nan 0.000 0.437 158 R N 5.305 125.815 120.500 0.017 0.000 2.396 158 R HA 0.547 4.891 4.340 0.005 0.000 0.292 158 R C -0.208 176.102 176.300 0.018 0.000 1.240 158 R CA -0.316 55.799 56.100 0.026 0.000 1.270 158 R CB 0.991 31.303 30.300 0.020 0.000 1.108 158 R HN 0.611 nan 8.270 nan 0.000 0.573 219 P HA 0.630 nan 4.420 nan 0.000 0.296 219 P C 0.359 177.664 177.300 0.008 0.000 1.306 219 P CA -0.458 62.648 63.100 0.009 0.000 0.818 219 P CB 0.794 32.495 31.700 0.002 0.000 0.969 220 L N 1.376 122.605 121.223 0.010 0.000 4.089 220 L HA -0.279 4.064 4.340 0.005 0.000 0.408 220 L C 1.513 178.399 176.870 0.027 0.000 1.184 220 L CA 0.801 55.647 54.840 0.010 0.000 0.947 220 L CB -2.677 39.377 42.059 -0.009 0.000 2.066 220 L HN 0.536 nan 8.230 nan 0.000 0.851 221 S N -1.546 114.175 115.700 0.036 0.000 2.474 221 S HA -0.008 4.466 4.470 0.005 0.000 0.235 221 S C 1.477 176.118 174.600 0.068 0.000 0.997 221 S CA 0.975 59.202 58.200 0.045 0.000 0.949 221 S CB 0.012 63.236 63.200 0.040 0.000 0.766 221 S HN 0.478 nan 8.310 nan 0.000 0.517 222 M N 0.509 120.158 119.600 0.082 0.000 2.428 222 M HA 0.392 4.875 4.480 0.005 0.000 0.239 222 M C 1.397 177.765 176.300 0.114 0.000 1.121 222 M CA 0.001 55.374 55.300 0.123 0.000 1.019 222 M CB -0.370 32.317 32.600 0.144 0.000 1.485 222 M HN 0.377 nan 8.290 nan 0.000 0.484 223 L N 1.857 123.122 121.223 0.071 0.000 2.027 223 L HA 0.018 4.362 4.340 0.005 0.000 0.206 223 L C -0.874 176.017 176.870 0.035 0.000 1.074 223 L CA 2.200 57.066 54.840 0.043 0.000 0.745 223 L CB -1.630 40.438 42.059 0.016 0.000 0.898 223 L HN 0.057 nan 8.230 nan 0.000 0.433 224 P HA -0.187 nan 4.420 nan 0.000 0.215 224 P C 1.229 178.551 177.300 0.036 0.000 1.153 224 P CA 1.709 64.832 63.100 0.038 0.000 0.853 224 P CB -0.098 31.638 31.700 0.060 0.000 0.788 225 H N -0.668 118.410 119.070 0.013 0.000 2.357 225 H HA 0.010 4.570 4.556 0.006 0.000 0.301 225 H C 1.770 177.035 175.328 -0.105 0.000 1.082 225 H CA 1.397 57.461 56.048 0.026 0.000 1.342 225 H CB -0.787 29.060 29.762 0.143 0.000 1.389 225 H HN -0.036 nan 8.280 nan 0.000 0.511 226 L N -0.478 120.683 121.223 -0.102 0.000 2.240 226 L HA 0.069 4.412 4.340 0.005 0.000 0.211 226 L C 2.724 179.427 176.870 -0.277 0.000 1.106 226 L CA 0.604 55.286 54.840 -0.263 0.000 0.793 226 L CB -0.455 41.527 42.059 -0.129 0.000 0.927 226 L HN 0.397 nan 8.230 nan 0.000 0.446 227 A N 0.263 122.981 122.820 -0.170 0.000 1.902 227 A HA -0.238 4.085 4.320 0.005 0.000 0.217 227 A C 1.887 179.290 177.584 -0.301 0.000 1.181 227 A CA 2.041 53.989 52.037 -0.150 0.000 0.623 227 A CB -0.454 18.505 19.000 -0.069 0.000 0.818 227 A HN 0.305 nan 8.150 nan 0.000 0.443 228 D N -0.244 119.906 120.400 -0.417 0.000 2.097 228 D HA -0.129 4.514 4.640 0.005 0.000 0.195 228 D C 1.942 177.570 176.300 -1.119 0.000 0.989 228 D CA 0.876 54.483 54.000 -0.655 0.000 0.827 228 D CB -0.446 39.981 40.800 -0.622 0.000 0.966 228 D HN 0.358 nan 8.370 nan 0.000 0.456 229 L N 0.617 121.052 121.223 -1.314 0.000 1.990 229 L HA -0.217 4.126 4.340 0.005 0.000 0.213 229 L C 2.255 178.737 176.870 -0.647 0.000 1.072 229 L CA 1.320 55.399 54.840 -1.269 0.000 0.755 229 L CB -0.273 41.226 42.059 -0.934 0.000 0.889 229 L HN -0.037 nan 8.230 nan 0.000 0.432 230 V N -1.053 118.583 119.914 -0.464 0.000 2.343 230 V HA -0.290 3.833 4.120 0.005 0.000 0.247 230 V C 2.730 178.650 176.094 -0.290 0.000 1.051 230 V CA 1.930 64.059 62.300 -0.284 0.000 1.036 230 V CB -0.325 31.400 31.823 -0.163 0.000 0.654 230 V HN 0.489 nan 8.190 nan 0.000 0.451 231 S N -1.310 114.191 115.700 -0.332 0.000 2.356 231 S HA -0.264 4.210 4.470 0.005 0.000 0.223 231 S C 1.985 176.454 174.600 -0.218 0.000 1.032 231 S CA 2.017 60.043 58.200 -0.290 0.000 1.005 231 S CB -0.450 62.593 63.200 -0.261 0.000 0.867 231 S HN 0.701 nan 8.310 nan 0.000 0.449 232 Y N 1.815 121.883 120.300 -0.386 0.000 2.165 232 Y HA -0.118 4.435 4.550 0.005 0.000 0.286 232 Y C 2.470 178.267 175.900 -0.172 0.000 1.155 232 Y CA 1.999 59.947 58.100 -0.254 0.000 1.164 232 Y CB -0.578 37.707 38.460 -0.291 0.000 0.978 232 Y HN 0.259 nan 8.280 nan 0.000 0.513 233 S N 0.385 116.030 115.700 -0.092 0.000 2.406 233 S HA -0.099 4.374 4.470 0.005 0.000 0.228 233 S C 1.955 176.465 174.600 -0.151 0.000 1.020 233 S CA 1.277 59.413 58.200 -0.108 0.000 0.965 233 S CB -0.366 62.813 63.200 -0.033 0.000 0.798 233 S HN 0.487 nan 8.310 nan 0.000 0.488 234 I N 1.828 122.290 120.570 -0.180 0.000 2.208 234 I HA -0.274 3.899 4.170 0.005 0.000 0.245 234 I C 2.657 178.680 176.117 -0.158 0.000 1.097 234 I CA 1.275 62.471 61.300 -0.173 0.000 1.363 234 I CB -0.403 37.440 38.000 -0.262 0.000 1.051 234 I HN 0.337 nan 8.210 nan 0.000 0.413 235 Q N 0.481 120.163 119.800 -0.197 0.000 2.096 235 Q HA -0.221 4.122 4.340 0.005 0.000 0.204 235 Q C 2.208 178.102 176.000 -0.177 0.000 0.982 235 Q CA 1.269 56.962 55.803 -0.184 0.000 0.850 235 Q CB -0.049 28.557 28.738 -0.221 0.000 0.901 235 Q HN 0.384 nan 8.270 nan 0.000 0.422 236 K N 0.077 120.335 120.400 -0.237 0.000 2.062 236 K HA -0.052 4.271 4.320 0.005 0.000 0.205 236 K C 2.129 178.707 176.600 -0.036 0.000 1.051 236 K CA 0.733 56.922 56.287 -0.164 0.000 0.941 236 K CB -0.498 31.873 32.500 -0.216 0.000 0.719 236 K HN 0.083 nan 8.250 nan 0.000 0.440 237 V N 1.984 121.874 119.914 -0.040 0.000 2.407 237 V HA -0.216 3.908 4.120 0.005 0.000 0.248 237 V C 2.342 178.453 176.094 0.029 0.000 1.055 237 V CA 1.410 63.718 62.300 0.013 0.000 1.049 237 V CB -0.425 31.389 31.823 -0.016 0.000 0.662 237 V HN 0.184 nan 8.190 nan 0.000 0.455 238 I N 0.601 121.156 120.570 -0.026 0.000 2.226 238 I HA -0.159 4.014 4.170 0.005 0.000 0.245 238 I C 2.586 178.678 176.117 -0.042 0.000 1.100 238 I CA 1.702 62.978 61.300 -0.040 0.000 1.374 238 I CB -0.861 37.116 38.000 -0.039 0.000 1.057 238 I HN 0.403 nan 8.210 nan 0.000 0.413 239 G N 0.398 109.188 108.800 -0.017 0.000 2.422 239 G HA2 -0.306 3.657 3.960 0.005 0.000 0.218 239 G HA3 -0.306 3.657 3.960 0.005 0.000 0.218 239 G C 1.593 176.504 174.900 0.019 0.000 1.146 239 G CA 0.448 45.545 45.100 -0.005 0.000 0.769 239 G HN 0.335 nan 8.290 nan 0.000 0.547 240 F N 2.355 122.251 119.950 -0.090 0.000 2.113 240 F HA 0.118 4.647 4.527 0.003 0.000 0.297 240 F C 2.768 178.454 175.800 -0.190 0.000 1.103 240 F CA 1.372 59.321 58.000 -0.085 0.000 1.248 240 F CB -0.347 38.631 39.000 -0.036 0.000 0.999 240 F HN 0.209 nan 8.300 nan 0.000 0.475 241 A N 0.552 123.217 122.820 -0.259 0.000 1.978 241 A HA -0.205 4.118 4.320 0.005 0.000 0.220 241 A C 2.220 179.260 177.584 -0.906 0.000 1.170 241 A CA 1.699 53.290 52.037 -0.742 0.000 0.636 241 A CB -0.719 17.760 19.000 -0.868 0.000 0.810 241 A HN 0.452 nan 8.150 nan 0.000 0.448 242 K N -0.955 119.177 120.400 -0.446 0.000 2.280 242 K HA -0.027 4.296 4.320 0.005 0.000 0.202 242 K C 1.376 177.910 176.600 -0.109 0.000 1.047 242 K CA 1.326 57.533 56.287 -0.134 0.000 0.942 242 K CB -0.214 32.271 32.500 -0.025 0.000 0.739 242 K HN 0.560 nan 8.250 nan 0.000 0.457 243 M N 0.634 120.091 119.600 -0.238 0.000 2.428 243 M HA 0.151 4.635 4.480 0.005 0.000 0.239 243 M C 0.168 176.305 176.300 -0.272 0.000 1.121 243 M CA 0.026 55.202 55.300 -0.206 0.000 1.019 243 M CB 0.346 32.830 32.600 -0.193 0.000 1.485 243 M HN -0.061 nan 8.290 nan 0.000 0.484 244 I N 2.961 123.323 120.570 -0.346 0.000 2.505 244 I HA 0.091 4.264 4.170 0.005 0.000 0.287 244 I C -2.018 174.059 176.117 -0.066 0.000 1.104 244 I CA -1.818 59.321 61.300 -0.268 0.000 1.387 244 I CB 0.088 37.916 38.000 -0.285 0.000 1.404 244 I HN -0.203 nan 8.210 nan 0.000 0.528 245 P HA -0.021 nan 4.420 nan 0.000 0.258 245 P C 0.878 178.197 177.300 0.031 0.000 1.172 245 P CA 0.835 63.925 63.100 -0.017 0.000 0.762 245 P CB 0.489 32.168 31.700 -0.035 0.000 0.764 246 G N 2.985 111.813 108.800 0.047 0.000 2.258 246 G HA2 -0.374 3.590 3.960 0.005 0.000 0.233 246 G HA3 -0.374 3.590 3.960 0.005 0.000 0.233 246 G C 0.845 175.780 174.900 0.058 0.000 1.006 246 G CA 0.149 45.275 45.100 0.043 0.000 0.620 246 G HN 0.492 nan 8.290 nan 0.000 0.511 247 F N 2.951 122.874 119.950 -0.045 0.000 2.216 247 F HA -0.011 4.517 4.527 0.002 0.000 0.300 247 F C 2.681 178.461 175.800 -0.032 0.000 1.085 247 F CA 2.191 60.166 58.000 -0.042 0.000 1.326 247 F CB -0.053 38.909 39.000 -0.064 0.000 1.027 247 F HN 0.361 nan 8.300 nan 0.000 0.497 248 R N -0.620 119.918 120.500 0.063 0.000 2.280 248 R HA -0.021 4.322 4.340 0.005 0.000 0.207 248 R C 0.962 177.218 176.300 -0.074 0.000 1.043 248 R CA 1.288 57.385 56.100 -0.005 0.000 1.006 248 R CB -0.692 29.641 30.300 0.056 0.000 0.885 248 R HN 0.171 nan 8.270 nan 0.000 0.467 249 D N 0.851 121.202 120.400 -0.081 0.000 2.347 249 D HA 0.094 4.737 4.640 0.005 0.000 0.213 249 D C 0.516 176.750 176.300 -0.110 0.000 0.985 249 D CA 0.379 54.336 54.000 -0.072 0.000 0.879 249 D CB 0.180 40.955 40.800 -0.042 0.000 0.919 249 D HN 0.198 nan 8.370 nan 0.000 0.526 250 L N 0.897 122.003 121.223 -0.195 0.000 2.453 250 L HA 0.162 4.505 4.340 0.005 0.000 0.261 250 L C 1.120 177.881 176.870 -0.182 0.000 1.179 250 L CA -0.500 54.211 54.840 -0.215 0.000 0.813 250 L CB 0.639 42.485 42.059 -0.354 0.000 1.110 250 L HN -0.041 nan 8.230 nan 0.000 0.466 251 T N -2.301 112.171 114.554 -0.137 0.000 2.918 251 T HA -0.005 4.348 4.350 0.005 0.000 0.302 251 T C 1.269 175.899 174.700 -0.116 0.000 1.045 251 T CA -0.076 61.963 62.100 -0.102 0.000 1.114 251 T CB 1.335 70.161 68.868 -0.070 0.000 0.965 251 T HN 0.706 nan 8.240 nan 0.000 0.540 252 S N 1.430 117.081 115.700 -0.082 0.000 2.389 252 S HA -0.260 4.213 4.470 0.005 0.000 0.231 252 S C 1.461 176.027 174.600 -0.057 0.000 1.052 252 S CA 2.143 60.305 58.200 -0.063 0.000 1.053 252 S CB -0.888 62.291 63.200 -0.035 0.000 0.886 252 S HN 0.800 nan 8.310 nan 0.000 0.456 253 D N 0.472 120.841 120.400 -0.051 0.000 2.117 253 D HA -0.076 4.567 4.640 0.005 0.000 0.198 253 D C 1.508 177.782 176.300 -0.043 0.000 0.982 253 D CA 1.333 55.312 54.000 -0.035 0.000 0.828 253 D CB -0.439 40.344 40.800 -0.028 0.000 0.967 253 D HN 0.466 nan 8.370 nan 0.000 0.464 254 D N 0.845 121.201 120.400 -0.072 0.000 2.149 254 D HA -0.080 4.563 4.640 0.005 0.000 0.201 254 D C 2.185 178.421 176.300 -0.107 0.000 0.972 254 D CA 0.585 54.536 54.000 -0.081 0.000 0.835 254 D CB -0.105 40.633 40.800 -0.104 0.000 0.966 254 D HN 0.272 nan 8.370 nan 0.000 0.476 255 Q N 0.009 119.696 119.800 -0.188 0.000 2.096 255 Q HA -0.112 4.231 4.340 0.005 0.000 0.204 255 Q C 2.387 178.422 176.000 0.058 0.000 0.982 255 Q CA 0.857 56.543 55.803 -0.196 0.000 0.850 255 Q CB 0.013 28.596 28.738 -0.260 0.000 0.901 255 Q HN 0.365 nan 8.270 nan 0.000 0.422 256 I N 0.439 121.022 120.570 0.022 0.000 2.202 256 I HA -0.225 3.948 4.170 0.005 0.000 0.242 256 I C 2.460 178.607 176.117 0.050 0.000 1.091 256 I CA 1.033 62.361 61.300 0.046 0.000 1.368 256 I CB -0.466 37.546 38.000 0.020 0.000 1.058 256 I HN 0.156 nan 8.210 nan 0.000 0.410 257 V N -0.683 119.250 119.914 0.031 0.000 2.427 257 V HA -0.206 3.917 4.120 0.005 0.000 0.248 257 V C 2.217 178.343 176.094 0.053 0.000 1.051 257 V CA 1.433 63.753 62.300 0.033 0.000 1.048 257 V CB -0.875 30.957 31.823 0.016 0.000 0.666 257 V HN 0.345 nan 8.190 nan 0.000 0.456 258 L N -0.674 120.595 121.223 0.077 0.000 2.093 258 L HA -0.060 4.283 4.340 0.005 0.000 0.208 258 L C 2.692 179.637 176.870 0.126 0.000 1.085 258 L CA 1.615 56.524 54.840 0.116 0.000 0.755 258 L CB -0.425 41.750 42.059 0.193 0.000 0.904 258 L HN 0.318 nan 8.230 nan 0.000 0.435 259 L N -0.646 120.663 121.223 0.144 0.000 2.131 259 L HA -0.144 4.200 4.340 0.005 0.000 0.206 259 L C 2.617 179.532 176.870 0.075 0.000 1.087 259 L CA 1.000 55.903 54.840 0.106 0.000 0.767 259 L CB -0.305 41.823 42.059 0.115 0.000 0.917 259 L HN 0.165 nan 8.230 nan 0.000 0.441 260 K N -0.091 120.351 120.400 0.071 0.000 2.057 260 K HA -0.153 4.170 4.320 0.005 0.000 0.207 260 K C 2.270 178.913 176.600 0.071 0.000 1.049 260 K CA 1.850 58.181 56.287 0.073 0.000 0.931 260 K CB -0.141 32.394 32.500 0.058 0.000 0.714 260 K HN 0.386 nan 8.250 nan 0.000 0.440 261 S N 0.150 115.877 115.700 0.045 0.000 2.458 261 S HA -0.056 4.417 4.470 0.005 0.000 0.223 261 S C 2.005 176.604 174.600 -0.001 0.000 1.019 261 S CA 0.928 59.137 58.200 0.015 0.000 0.937 261 S CB 0.068 63.275 63.200 0.012 0.000 0.788 261 S HN 0.261 nan 8.310 nan 0.000 0.511 262 S N 1.505 117.217 115.700 0.020 0.000 2.503 262 S HA 0.444 4.918 4.470 0.005 0.000 0.217 262 S C 1.980 176.578 174.600 -0.004 0.000 0.999 262 S CA 0.290 58.491 58.200 0.002 0.000 0.914 262 S CB -0.383 62.833 63.200 0.026 0.000 0.782 262 S HN 0.634 nan 8.310 nan 0.000 0.520 263 A N 2.295 125.137 122.820 0.037 0.000 1.892 263 A HA -0.042 4.281 4.320 0.005 0.000 0.218 263 A C 2.128 179.734 177.584 0.037 0.000 1.188 263 A CA 1.773 53.847 52.037 0.061 0.000 0.631 263 A CB -0.925 18.157 19.000 0.135 0.000 0.822 263 A HN 0.563 nan 8.150 nan 0.000 0.447 264 I N 0.075 120.634 120.570 -0.018 0.000 2.315 264 I HA -0.178 3.995 4.170 0.005 0.000 0.248 264 I C 2.129 178.111 176.117 -0.225 0.000 1.117 264 I CA 1.797 62.965 61.300 -0.222 0.000 1.404 264 I CB -0.386 37.232 38.000 -0.637 0.000 1.071 264 I HN 0.470 nan 8.210 nan 0.000 0.419 265 E N -0.451 119.641 120.200 -0.181 0.000 2.077 265 E HA -0.171 4.182 4.350 0.005 0.000 0.193 265 E C 2.227 178.755 176.600 -0.120 0.000 0.989 265 E CA 1.611 57.905 56.400 -0.178 0.000 0.800 265 E CB -0.152 29.467 29.700 -0.136 0.000 0.746 265 E HN 0.376 nan 8.360 nan 0.000 0.452 266 V N 1.311 121.178 119.914 -0.077 0.000 2.548 266 V HA -0.199 3.924 4.120 0.005 0.000 0.249 266 V C 2.139 178.209 176.094 -0.040 0.000 1.055 266 V CA 1.192 63.453 62.300 -0.064 0.000 1.065 266 V CB -0.329 31.460 31.823 -0.056 0.000 0.681 266 V HN 0.257 nan 8.190 nan 0.000 0.462 267 I N -0.659 119.887 120.570 -0.041 0.000 2.252 267 I HA -0.274 3.899 4.170 0.005 0.000 0.245 267 I C 2.494 178.611 176.117 0.001 0.000 1.102 267 I CA 1.730 63.020 61.300 -0.016 0.000 1.385 267 I CB -0.252 37.717 38.000 -0.052 0.000 1.064 267 I HN 0.261 nan 8.210 nan 0.000 0.414 268 M N 0.099 119.659 119.600 -0.066 0.000 2.108 268 M HA -0.241 4.242 4.480 0.005 0.000 0.261 268 M C 2.332 178.739 176.300 0.179 0.000 1.066 268 M CA 1.922 57.212 55.300 -0.017 0.000 1.107 268 M CB -0.361 32.096 32.600 -0.239 0.000 1.356 268 M HN 0.224 nan 8.290 nan 0.000 0.406 269 L N -0.009 121.294 121.223 0.133 0.000 1.994 269 L HA -0.229 4.114 4.340 0.005 0.000 0.208 269 L C 2.805 179.820 176.870 0.242 0.000 1.071 269 L CA 1.591 56.563 54.840 0.220 0.000 0.745 269 L CB -0.677 41.409 42.059 0.045 0.000 0.892 269 L HN 0.380 nan 8.230 nan 0.000 0.431 270 R N -0.080 120.522 120.500 0.169 0.000 2.189 270 R HA -0.114 4.230 4.340 0.005 0.000 0.223 270 R C 2.146 178.711 176.300 0.441 0.000 1.092 270 R CA 1.489 57.759 56.100 0.285 0.000 0.989 270 R CB -0.701 29.753 30.300 0.256 0.000 0.876 270 R HN 0.390 nan 8.270 nan 0.000 0.457 271 S N 0.436 116.384 115.700 0.414 0.000 2.515 271 S HA -0.132 4.341 4.470 0.005 0.000 0.231 271 S C 1.672 176.655 174.600 0.638 0.000 0.987 271 S CA 0.814 59.332 58.200 0.530 0.000 0.936 271 S CB -0.573 62.853 63.200 0.378 0.000 0.766 271 S HN 0.529 nan 8.310 nan 0.000 0.528 272 N N 1.287 120.267 118.700 0.467 0.000 2.205 272 N HA -0.222 4.521 4.740 0.005 0.000 0.186 272 N C 1.983 177.658 175.510 0.276 0.000 1.015 272 N CA 1.283 54.535 53.050 0.337 0.000 0.862 272 N CB -0.244 38.374 38.487 0.218 0.000 0.986 272 N HN 0.723 nan 8.380 nan 0.000 0.429 273 Q N 0.462 120.390 119.800 0.213 0.000 2.226 273 Q HA -0.104 4.239 4.340 0.005 0.000 0.204 273 Q C 1.682 177.856 176.000 0.290 0.000 0.975 273 Q CA 1.740 57.603 55.803 0.101 0.000 0.866 273 Q CB 0.046 28.698 28.738 -0.143 0.000 0.915 273 Q HN 0.399 nan 8.270 nan 0.000 0.440 274 S N -1.259 114.729 115.700 0.481 0.000 2.511 274 S HA 0.096 4.570 4.470 0.005 0.000 0.214 274 S C 0.275 175.103 174.600 0.381 0.000 0.997 274 S CA -0.752 57.730 58.200 0.471 0.000 0.908 274 S CB -0.062 63.443 63.200 0.508 0.000 0.803 274 S HN 0.332 nan 8.310 nan 0.000 0.504 275 F N 3.183 123.245 119.950 0.187 0.000 2.471 275 F HA 0.517 5.047 4.527 0.005 0.000 0.353 275 F C 0.280 176.028 175.800 -0.087 0.000 1.113 275 F CA 0.394 58.309 58.000 -0.142 0.000 1.262 275 F CB 1.233 40.014 39.000 -0.365 0.000 1.146 275 F HN 0.077 nan 8.300 nan 0.000 0.578 276 T N 6.914 120.943 114.554 -0.876 0.000 2.881 276 T HA 0.290 4.644 4.350 0.005 0.000 0.290 276 T C 0.641 174.872 174.700 -0.782 0.000 1.000 276 T CA -0.741 61.023 62.100 -0.560 0.000 0.978 276 T CB 1.032 69.721 68.868 -0.300 0.000 0.997 276 T HN 0.770 nan 8.240 nan 0.000 0.443 277 M N 2.417 121.787 119.600 -0.384 0.000 2.562 277 M HA 0.036 4.519 4.480 0.005 0.000 0.257 277 M C 1.103 177.290 176.300 -0.189 0.000 1.099 277 M CA 0.650 55.808 55.300 -0.237 0.000 1.099 277 M CB -0.143 32.432 32.600 -0.042 0.000 1.427 277 M HN 0.615 nan 8.290 nan 0.000 0.489 278 D N 1.737 122.025 120.400 -0.187 0.000 2.133 278 D HA -0.175 4.468 4.640 0.005 0.000 0.195 278 D C 1.018 177.241 176.300 -0.129 0.000 0.997 278 D CA 1.558 55.481 54.000 -0.128 0.000 0.840 278 D CB -0.127 40.606 40.800 -0.112 0.000 0.947 278 D HN 0.544 nan 8.370 nan 0.000 0.452 279 D N -1.843 118.445 120.400 -0.187 0.000 2.602 279 D HA -0.010 4.633 4.640 0.005 0.000 0.265 279 D C 0.062 176.244 176.300 -0.196 0.000 1.454 279 D CA -0.178 53.735 54.000 -0.145 0.000 0.795 279 D CB -0.033 40.705 40.800 -0.103 0.000 1.140 279 D HN -0.150 nan 8.370 nan 0.000 0.486 280 M N 0.623 120.004 119.600 -0.364 0.000 2.297 280 M HA -0.170 4.313 4.480 0.005 0.000 0.200 280 M C -0.420 175.641 176.300 -0.397 0.000 0.414 280 M CA 0.721 55.774 55.300 -0.412 0.000 0.449 280 M CB -3.087 29.499 32.600 -0.023 0.000 1.436 280 M HN 0.485 nan 8.290 nan 0.000 0.912 281 S N -1.842 113.485 115.700 -0.621 0.000 2.667 281 S HA 0.797 5.270 4.470 0.005 0.000 0.292 281 S C -0.723 173.716 174.600 -0.268 0.000 1.126 281 S CA -0.899 57.166 58.200 -0.224 0.000 0.881 281 S CB 2.308 65.498 63.200 -0.016 0.000 1.132 281 S HN 0.456 nan 8.310 nan 0.000 0.492 282 W N 1.769 123.203 121.300 0.224 0.000 2.342 282 W HA 0.318 4.982 4.660 0.007 0.000 0.310 282 W C -0.502 176.106 176.519 0.149 0.000 1.128 282 W CA -0.232 57.285 57.345 0.287 0.000 1.322 282 W CB 1.164 30.901 29.460 0.461 0.000 1.251 282 W HN 0.717 nan 8.180 nan 0.000 0.439 283 D N 3.214 123.747 120.400 0.221 0.000 2.454 283 D HA 0.208 4.852 4.640 0.005 0.000 0.225 283 D C -0.387 175.914 176.300 0.003 0.000 1.081 283 D CA -0.312 53.727 54.000 0.065 0.000 0.864 283 D CB 0.555 41.361 40.800 0.010 0.000 1.040 283 D HN 0.135 nan 8.370 nan 0.000 0.517 284 C N 3.183 122.407 119.300 -0.126 0.000 2.339 284 C HA 0.593 5.056 4.460 0.005 0.000 0.361 284 C C 1.610 176.505 174.990 -0.158 0.000 1.378 284 C CA 0.056 58.773 59.018 -0.501 0.000 1.763 284 C CB -0.921 26.376 27.740 -0.738 0.000 2.632 284 C HN 0.887 nan 8.230 nan 0.000 0.576 285 G N 1.504 110.318 108.800 0.024 0.000 2.258 285 G HA2 -0.195 3.768 3.960 0.005 0.000 0.233 285 G HA3 -0.195 3.768 3.960 0.005 0.000 0.233 285 G C 0.178 175.095 174.900 0.028 0.000 1.006 285 G CA 0.523 45.678 45.100 0.092 0.000 0.620 285 G HN 1.122 nan 8.290 nan 0.000 0.511 286 S N -1.620 114.069 115.700 -0.017 0.000 2.588 286 S HA 0.637 5.111 4.470 0.005 0.000 0.269 286 S C 0.269 174.771 174.600 -0.163 0.000 1.157 286 S CA 0.555 58.703 58.200 -0.087 0.000 0.824 286 S CB 1.792 64.923 63.200 -0.115 0.000 1.126 286 S HN 0.455 nan 8.310 nan 0.000 0.464 287 Q N 0.797 120.492 119.800 -0.175 0.000 2.084 287 Q HA -0.066 4.277 4.340 0.005 0.000 0.202 287 Q C 1.170 177.011 176.000 -0.265 0.000 0.978 287 Q CA 2.391 58.087 55.803 -0.179 0.000 0.844 287 Q CB -0.629 28.027 28.738 -0.136 0.000 0.898 287 Q HN 0.782 nan 8.270 nan 0.000 0.426 288 D N -0.887 119.278 120.400 -0.391 0.000 2.133 288 D HA -0.186 4.457 4.640 0.005 0.000 0.195 288 D C 0.318 176.290 176.300 -0.546 0.000 0.997 288 D CA 1.282 54.952 54.000 -0.550 0.000 0.840 288 D CB -0.079 40.192 40.800 -0.881 0.000 0.947 288 D HN 0.481 nan 8.370 nan 0.000 0.452 289 Y N -0.354 119.818 120.300 -0.213 0.000 2.801 289 Y HA 0.264 4.819 4.550 0.008 0.000 0.318 289 Y C 0.467 175.924 175.900 -0.738 0.000 1.073 289 Y CA -0.686 57.198 58.100 -0.359 0.000 1.360 289 Y CB 0.292 38.771 38.460 0.032 0.000 1.220 289 Y HN -0.313 nan 8.280 nan 0.000 0.536 290 K N 1.197 121.267 120.400 -0.549 0.000 2.265 290 K HA 0.389 4.712 4.320 0.005 0.000 0.267 290 K C -1.708 174.661 176.600 -0.385 0.000 0.994 290 K CA -0.536 55.518 56.287 -0.388 0.000 0.860 290 K CB 0.726 33.130 32.500 -0.160 0.000 1.099 290 K HN 0.139 nan 8.250 nan 0.000 0.448 291 Y N 2.972 123.445 120.300 0.288 0.000 2.341 291 Y HA 0.226 4.779 4.550 0.005 0.000 0.338 291 Y C 0.061 176.216 175.900 0.425 0.000 0.965 291 Y CA -1.010 57.285 58.100 0.325 0.000 1.108 291 Y CB 1.245 39.894 38.460 0.315 0.000 1.180 291 Y HN 0.704 nan 8.280 nan 0.000 0.458 292 D N -0.161 120.497 120.400 0.431 0.000 2.650 292 D HA 0.244 4.887 4.640 0.005 0.000 0.255 292 D C 0.733 177.261 176.300 0.380 0.000 1.135 292 D CA -0.805 53.419 54.000 0.375 0.000 1.099 292 D CB 0.422 41.342 40.800 0.200 0.000 1.273 292 D HN 0.230 nan 8.370 nan 0.000 0.628 293 V N -0.600 119.493 119.914 0.299 0.000 2.392 293 V HA -0.223 3.900 4.120 0.005 0.000 0.249 293 V C 2.393 178.612 176.094 0.209 0.000 1.059 293 V CA 2.495 64.954 62.300 0.264 0.000 1.051 293 V CB -0.863 31.076 31.823 0.192 0.000 0.658 293 V HN 0.856 nan 8.190 nan 0.000 0.455 294 T N -1.361 113.297 114.554 0.175 0.000 2.985 294 T HA -0.127 4.226 4.350 0.005 0.000 0.266 294 T C 1.549 176.338 174.700 0.149 0.000 1.076 294 T CA 1.181 63.364 62.100 0.138 0.000 1.135 294 T CB -0.304 68.627 68.868 0.104 0.000 0.890 294 T HN 0.495 nan 8.240 nan 0.000 0.480 295 D N 0.898 121.413 120.400 0.191 0.000 2.097 295 D HA -0.058 4.585 4.640 0.005 0.000 0.195 295 D C 2.234 178.646 176.300 0.186 0.000 0.989 295 D CA 1.038 55.163 54.000 0.209 0.000 0.827 295 D CB -0.469 40.518 40.800 0.311 0.000 0.966 295 D HN 0.320 nan 8.370 nan 0.000 0.456 296 V N 0.850 120.883 119.914 0.199 0.000 2.407 296 V HA -0.207 3.916 4.120 0.005 0.000 0.248 296 V C 2.583 178.781 176.094 0.173 0.000 1.055 296 V CA 1.772 64.171 62.300 0.166 0.000 1.049 296 V CB -0.619 31.308 31.823 0.174 0.000 0.662 296 V HN 0.187 nan 8.190 nan 0.000 0.455 297 S N -0.016 115.779 115.700 0.158 0.000 2.368 297 S HA -0.213 4.260 4.470 0.005 0.000 0.225 297 S C 1.826 176.480 174.600 0.090 0.000 1.030 297 S CA 1.420 59.695 58.200 0.125 0.000 0.999 297 S CB -0.278 62.988 63.200 0.110 0.000 0.844 297 S HN 0.639 nan 8.310 nan 0.000 0.459 298 K N 0.726 121.182 120.400 0.093 0.000 2.569 298 K HA 0.205 4.528 4.320 0.005 0.000 0.193 298 K C 1.113 177.751 176.600 0.063 0.000 1.026 298 K CA 0.480 56.809 56.287 0.071 0.000 1.093 298 K CB -0.024 32.523 32.500 0.079 0.000 0.849 298 K HN 0.426 nan 8.250 nan 0.000 0.509 299 A N 0.134 122.997 122.820 0.071 0.000 2.430 299 A HA 0.328 4.651 4.320 0.005 0.000 0.243 299 A C 1.150 178.710 177.584 -0.041 0.000 1.254 299 A CA 0.419 52.487 52.037 0.052 0.000 0.914 299 A CB 0.249 19.313 19.000 0.107 0.000 0.998 299 A HN 0.326 nan 8.150 nan 0.000 0.515 300 G N -0.900 107.859 108.800 -0.068 0.000 2.144 300 G HA2 -0.155 3.808 3.960 0.005 0.000 0.218 300 G HA3 -0.155 3.808 3.960 0.005 0.000 0.218 300 G C -0.058 174.647 174.900 -0.324 0.000 0.988 300 G CA 0.106 45.093 45.100 -0.189 0.000 0.659 300 G HN 0.597 nan 8.290 nan 0.000 0.522 301 H N 0.306 119.395 119.070 0.032 0.000 2.651 301 H HA 0.754 5.313 4.556 0.005 0.000 0.353 301 H C 0.651 176.002 175.328 0.038 0.000 1.178 301 H CA 0.619 56.686 56.048 0.032 0.000 1.224 301 H CB 1.829 31.621 29.762 0.051 0.000 1.702 301 H HN 0.450 nan 8.280 nan 0.000 0.550 302 T N -1.979 112.685 114.554 0.183 0.000 2.927 302 T HA 0.259 4.612 4.350 0.005 0.000 0.286 302 T C 1.287 176.050 174.700 0.104 0.000 1.040 302 T CA -0.950 61.216 62.100 0.110 0.000 1.010 302 T CB 1.131 70.042 68.868 0.071 0.000 1.177 302 T HN 0.463 nan 8.240 nan 0.000 0.546 303 L N 0.177 121.449 121.223 0.082 0.000 2.191 303 L HA 0.008 4.351 4.340 0.005 0.000 0.212 303 L C 2.686 179.594 176.870 0.063 0.000 1.103 303 L CA 1.658 56.543 54.840 0.076 0.000 0.769 303 L CB -0.427 41.670 42.059 0.063 0.000 0.908 303 L HN 0.979 nan 8.230 nan 0.000 0.438 304 E N -0.517 119.715 120.200 0.053 0.000 2.209 304 E HA -0.277 4.076 4.350 0.005 0.000 0.196 304 E C 1.936 178.557 176.600 0.034 0.000 0.993 304 E CA 1.459 57.883 56.400 0.039 0.000 0.819 304 E CB 0.030 29.748 29.700 0.032 0.000 0.745 304 E HN 0.498 nan 8.360 nan 0.000 0.477 305 L N -0.266 120.983 121.223 0.043 0.000 2.269 305 L HA 0.166 4.510 4.340 0.005 0.000 0.200 305 L C 1.852 178.743 176.870 0.036 0.000 1.069 305 L CA 0.982 55.832 54.840 0.017 0.000 0.804 305 L CB -0.128 41.920 42.059 -0.017 0.000 0.987 305 L HN 0.136 nan 8.230 nan 0.000 0.468 306 I N -0.184 120.431 120.570 0.074 0.000 2.252 306 I HA -0.223 3.950 4.170 0.005 0.000 0.245 306 I C 2.501 178.691 176.117 0.121 0.000 1.102 306 I CA 1.431 62.803 61.300 0.120 0.000 1.385 306 I CB -0.370 37.721 38.000 0.150 0.000 1.064 306 I HN 0.435 nan 8.210 nan 0.000 0.414 307 E N 1.743 121.998 120.200 0.091 0.000 2.031 307 E HA -0.191 4.162 4.350 0.005 0.000 0.193 307 E C -0.632 176.011 176.600 0.071 0.000 0.994 307 E CA 1.481 57.929 56.400 0.080 0.000 0.800 307 E CB -0.831 28.907 29.700 0.062 0.000 0.752 307 E HN 0.278 nan 8.360 nan 0.000 0.447 308 P HA -0.119 nan 4.420 nan 0.000 0.223 308 P C 1.685 179.033 177.300 0.080 0.000 1.151 308 P CA 0.657 63.792 63.100 0.058 0.000 0.787 308 P CB -0.110 31.611 31.700 0.035 0.000 0.788 309 L N -0.412 120.856 121.223 0.076 0.000 2.056 309 L HA -0.071 4.272 4.340 0.005 0.000 0.207 309 L C 2.316 179.262 176.870 0.126 0.000 1.078 309 L CA 1.682 56.585 54.840 0.105 0.000 0.749 309 L CB -1.277 40.862 42.059 0.133 0.000 0.901 309 L HN -0.217 nan 8.230 nan 0.000 0.433 310 I N -0.353 120.263 120.570 0.077 0.000 2.202 310 I HA -0.277 3.896 4.170 0.005 0.000 0.242 310 I C 2.393 178.468 176.117 -0.071 0.000 1.091 310 I CA 1.368 62.630 61.300 -0.063 0.000 1.368 310 I CB -0.386 37.642 38.000 0.047 0.000 1.058 310 I HN 0.179 nan 8.210 nan 0.000 0.410 311 K N -0.088 120.324 120.400 0.020 0.000 2.103 311 K HA -0.238 4.085 4.320 0.005 0.000 0.207 311 K C 2.122 178.726 176.600 0.007 0.000 1.048 311 K CA 1.803 58.100 56.287 0.017 0.000 0.930 311 K CB -0.434 32.091 32.500 0.041 0.000 0.716 311 K HN 0.231 nan 8.250 nan 0.000 0.444 312 F N 2.326 122.219 119.950 -0.096 0.000 2.102 312 F HA -0.229 4.301 4.527 0.005 0.000 0.298 312 F C 2.348 178.048 175.800 -0.166 0.000 1.105 312 F CA 1.404 59.344 58.000 -0.100 0.000 1.239 312 F CB -0.039 38.917 39.000 -0.074 0.000 0.991 312 F HN -0.041 nan 8.300 nan 0.000 0.474 313 Q N 0.452 120.139 119.800 -0.188 0.000 2.061 313 Q HA -0.161 4.182 4.340 0.005 0.000 0.204 313 Q C 2.571 178.291 176.000 -0.466 0.000 0.984 313 Q CA 1.855 57.316 55.803 -0.570 0.000 0.846 313 Q CB -1.198 26.625 28.738 -1.524 0.000 0.902 313 Q HN 0.424 nan 8.270 nan 0.000 0.421 314 V N 0.494 120.230 119.914 -0.296 0.000 2.295 314 V HA -0.206 3.918 4.120 0.005 0.000 0.246 314 V C 2.308 178.340 176.094 -0.104 0.000 1.049 314 V CA 2.051 64.313 62.300 -0.062 0.000 1.024 314 V CB -1.179 30.649 31.823 0.009 0.000 0.648 314 V HN 0.475 nan 8.190 nan 0.000 0.447 315 G N -0.724 107.973 108.800 -0.172 0.000 2.448 315 G HA2 -0.184 3.779 3.960 0.005 0.000 0.218 315 G HA3 -0.184 3.779 3.960 0.005 0.000 0.218 315 G C 1.538 176.298 174.900 -0.233 0.000 1.135 315 G CA 0.838 45.836 45.100 -0.171 0.000 0.784 315 G HN 0.427 nan 8.290 nan 0.000 0.543 316 L N 0.417 121.410 121.223 -0.384 0.000 2.072 316 L HA 0.217 4.560 4.340 0.005 0.000 0.205 316 L C 2.591 179.366 176.870 -0.158 0.000 1.079 316 L CA 1.876 56.503 54.840 -0.355 0.000 0.752 316 L CB -0.421 41.307 42.059 -0.551 0.000 0.906 316 L HN 0.083 nan 8.230 nan 0.000 0.436 317 K N 0.072 120.405 120.400 -0.111 0.000 2.097 317 K HA -0.163 4.160 4.320 0.005 0.000 0.206 317 K C 2.032 178.627 176.600 -0.009 0.000 1.049 317 K CA 1.531 57.811 56.287 -0.012 0.000 0.933 317 K CB -0.116 32.426 32.500 0.070 0.000 0.717 317 K HN 0.265 nan 8.250 nan 0.000 0.442 318 K N -0.097 120.285 120.400 -0.030 0.000 2.362 318 K HA 0.004 4.327 4.320 0.005 0.000 0.200 318 K C 1.592 178.185 176.600 -0.011 0.000 1.046 318 K CA 0.640 56.919 56.287 -0.014 0.000 0.952 318 K CB 0.032 32.518 32.500 -0.023 0.000 0.753 318 K HN 0.152 nan 8.250 nan 0.000 0.466 319 L N 0.410 121.614 121.223 -0.030 0.000 2.313 319 L HA -0.063 4.280 4.340 0.005 0.000 0.214 319 L C 0.601 177.492 176.870 0.036 0.000 1.119 319 L CA 0.214 55.041 54.840 -0.022 0.000 0.809 319 L CB -0.574 41.452 42.059 -0.056 0.000 0.933 319 L HN 0.417 nan 8.230 nan 0.000 0.449 320 N N 1.339 120.068 118.700 0.048 0.000 2.688 320 N HA -0.202 4.542 4.740 0.005 0.000 0.258 320 N C -0.167 175.444 175.510 0.169 0.000 1.016 320 N CA -0.390 52.716 53.050 0.094 0.000 0.747 320 N CB -0.594 37.958 38.487 0.108 0.000 0.895 320 N HN 0.254 nan 8.380 nan 0.000 0.543 321 L N 1.369 122.673 121.223 0.135 0.000 2.483 321 L HA 0.053 4.396 4.340 0.005 0.000 0.276 321 L C 1.227 178.268 176.870 0.285 0.000 1.213 321 L CA 0.099 55.055 54.840 0.193 0.000 0.843 321 L CB 0.203 42.342 42.059 0.133 0.000 1.107 321 L HN 0.293 nan 8.230 nan 0.000 0.487 322 H N 1.362 120.553 119.070 0.201 0.000 2.790 322 H HA -0.060 4.499 4.556 0.005 0.000 0.358 322 H C 0.676 176.042 175.328 0.063 0.000 1.103 322 H CA -0.310 55.807 56.048 0.116 0.000 1.426 322 H CB 1.138 31.013 29.762 0.190 0.000 1.424 322 H HN 0.659 nan 8.280 nan 0.000 0.599 323 E N 2.116 122.401 120.200 0.142 0.000 2.160 323 E HA -0.234 4.119 4.350 0.005 0.000 0.195 323 E C 1.155 177.796 176.600 0.068 0.000 0.991 323 E CA 1.247 57.696 56.400 0.082 0.000 0.810 323 E CB 0.208 29.943 29.700 0.060 0.000 0.742 323 E HN 0.612 nan 8.360 nan 0.000 0.466 324 E N 0.563 120.770 120.200 0.011 0.000 2.085 324 E HA -0.196 4.157 4.350 0.005 0.000 0.194 324 E C 1.845 178.324 176.600 -0.201 0.000 0.994 324 E CA 1.553 57.849 56.400 -0.173 0.000 0.801 324 E CB 0.006 29.409 29.700 -0.496 0.000 0.743 324 E HN 0.345 nan 8.360 nan 0.000 0.453 325 E N -0.927 119.208 120.200 -0.109 0.000 2.107 325 E HA -0.170 4.183 4.350 0.005 0.000 0.191 325 E C 1.880 178.491 176.600 0.019 0.000 0.982 325 E CA 0.882 57.263 56.400 -0.032 0.000 0.809 325 E CB -0.106 29.639 29.700 0.074 0.000 0.756 325 E HN 0.318 nan 8.360 nan 0.000 0.459 326 H N 0.606 119.643 119.070 -0.055 0.000 2.319 326 H HA -0.139 4.420 4.556 0.005 0.000 0.299 326 H C 2.045 177.287 175.328 -0.142 0.000 1.092 326 H CA 2.174 58.162 56.048 -0.100 0.000 1.302 326 H CB -0.103 29.581 29.762 -0.130 0.000 1.373 326 H HN 0.122 nan 8.280 nan 0.000 0.497 327 V N -1.522 118.323 119.914 -0.115 0.000 2.591 327 V HA -0.082 4.041 4.120 0.005 0.000 0.249 327 V C 2.476 178.593 176.094 0.039 0.000 1.053 327 V CA 1.479 63.717 62.300 -0.102 0.000 1.068 327 V CB -0.863 30.999 31.823 0.066 0.000 0.689 327 V HN 0.353 nan 8.190 nan 0.000 0.462 328 L N -0.640 120.581 121.223 -0.004 0.000 2.083 328 L HA -0.107 4.236 4.340 0.005 0.000 0.209 328 L C 2.569 179.445 176.870 0.010 0.000 1.083 328 L CA 1.711 56.559 54.840 0.012 0.000 0.752 328 L CB -0.457 41.594 42.059 -0.013 0.000 0.899 328 L HN 0.376 nan 8.230 nan 0.000 0.433 329 L N -0.709 120.489 121.223 -0.042 0.000 2.056 329 L HA -0.191 4.152 4.340 0.005 0.000 0.207 329 L C 2.436 179.269 176.870 -0.063 0.000 1.078 329 L CA 1.680 56.488 54.840 -0.054 0.000 0.749 329 L CB -0.284 41.726 42.059 -0.082 0.000 0.901 329 L HN 0.163 nan 8.230 nan 0.000 0.433 330 M N -1.303 118.217 119.600 -0.133 0.000 2.117 330 M HA -0.203 4.280 4.480 0.005 0.000 0.262 330 M C 2.260 178.625 176.300 0.109 0.000 1.065 330 M CA 1.808 57.043 55.300 -0.108 0.000 1.114 330 M CB -0.541 31.834 32.600 -0.375 0.000 1.361 330 M HN 0.434 nan 8.290 nan 0.000 0.408 331 A N 0.562 123.511 122.820 0.215 0.000 1.873 331 A HA -0.112 4.211 4.320 0.005 0.000 0.215 331 A C 2.022 179.655 177.584 0.080 0.000 1.186 331 A CA 1.313 53.454 52.037 0.173 0.000 0.616 331 A CB -0.845 18.204 19.000 0.081 0.000 0.823 331 A HN 0.446 nan 8.150 nan 0.000 0.442 332 I N -0.700 119.907 120.570 0.060 0.000 2.264 332 I HA -0.317 3.856 4.170 0.005 0.000 0.248 332 I C 2.687 178.829 176.117 0.041 0.000 1.111 332 I CA 1.233 62.563 61.300 0.050 0.000 1.382 332 I CB -0.451 37.576 38.000 0.045 0.000 1.060 332 I HN 0.569 nan 8.210 nan 0.000 0.418 333 C N 1.280 120.597 119.300 0.028 0.000 2.413 333 C HA -0.166 4.297 4.460 0.005 0.000 0.276 333 C C 2.728 177.739 174.990 0.035 0.000 1.248 333 C CA 0.909 59.937 59.018 0.017 0.000 1.742 333 C CB -0.866 26.871 27.740 -0.005 0.000 2.017 333 C HN 0.406 nan 8.230 nan 0.000 0.481 334 I N 0.724 121.328 120.570 0.056 0.000 2.202 334 I HA -0.084 4.089 4.170 0.005 0.000 0.242 334 I C 1.059 177.246 176.117 0.117 0.000 1.091 334 I CA 1.198 62.543 61.300 0.075 0.000 1.368 334 I CB -0.298 37.731 38.000 0.049 0.000 1.058 334 I HN 0.078 nan 8.210 nan 0.000 0.410 335 V N 2.009 121.993 119.914 0.117 0.000 2.056 335 V HA 0.136 4.260 4.120 0.005 0.000 0.267 335 V C -0.075 176.065 176.094 0.077 0.000 1.535 335 V CA -0.019 62.358 62.300 0.128 0.000 1.475 335 V CB -0.672 31.233 31.823 0.136 0.000 1.441 335 V HN 0.156 nan 8.190 nan 0.000 0.500 336 S N 4.674 120.412 115.700 0.062 0.000 2.433 336 S HA 0.386 4.859 4.470 0.005 0.000 0.310 336 S C -1.614 173.005 174.600 0.031 0.000 1.097 336 S CA -0.969 57.255 58.200 0.039 0.000 1.103 336 S CB 1.932 65.148 63.200 0.027 0.000 0.992 336 S HN 0.344 nan 8.310 nan 0.000 0.469 337 P HA -0.136 nan 4.420 nan 0.000 0.218 337 P C 0.777 178.084 177.300 0.011 0.000 1.148 337 P CA 1.036 64.145 63.100 0.016 0.000 0.822 337 P CB 0.020 31.729 31.700 0.016 0.000 0.784 338 D N -2.097 118.310 120.400 0.011 0.000 2.325 338 D HA -0.021 4.622 4.640 0.005 0.000 0.225 338 D C 0.394 176.697 176.300 0.005 0.000 1.096 338 D CA 0.051 54.055 54.000 0.006 0.000 0.844 338 D CB -0.319 40.483 40.800 0.004 0.000 0.925 338 D HN -0.009 nan 8.370 nan 0.000 0.513 339 R N 2.150 122.655 120.500 0.008 0.000 2.590 339 R HA 0.209 4.552 4.340 0.005 0.000 0.274 339 R C -2.082 174.221 176.300 0.006 0.000 1.061 339 R CA -1.464 54.641 56.100 0.008 0.000 1.081 339 R CB -0.521 29.790 30.300 0.017 0.000 0.984 339 R HN 0.189 nan 8.270 nan 0.000 0.448 340 P HA 0.007 nan 4.420 nan 0.000 0.268 340 P C 0.580 177.883 177.300 0.006 0.000 1.204 340 P CA 0.424 63.526 63.100 0.004 0.000 0.768 340 P CB 0.577 32.279 31.700 0.003 0.000 0.842 341 G N 1.221 110.024 108.800 0.004 0.000 2.195 341 G HA2 -0.221 3.743 3.960 0.005 0.000 0.246 341 G HA3 -0.221 3.743 3.960 0.005 0.000 0.246 341 G C 0.064 174.964 174.900 -0.001 0.000 0.984 341 G CA -0.045 45.056 45.100 0.003 0.000 0.633 341 G HN 0.551 nan 8.290 nan 0.000 0.525 342 V N 1.159 121.072 119.914 -0.001 0.000 2.673 342 V HA 0.174 4.297 4.120 0.005 0.000 0.303 342 V C 1.499 177.587 176.094 -0.010 0.000 1.046 342 V CA 1.466 63.763 62.300 -0.006 0.000 1.126 342 V CB 1.385 33.207 31.823 -0.003 0.000 0.934 342 V HN 0.565 nan 8.190 nan 0.000 0.487 343 Q N 1.997 121.788 119.800 -0.016 0.000 2.240 343 Q HA 0.054 4.397 4.340 0.005 0.000 0.194 343 Q C 0.726 176.715 176.000 -0.018 0.000 0.982 343 Q CA 0.424 56.217 55.803 -0.017 0.000 0.842 343 Q CB 0.151 28.876 28.738 -0.021 0.000 0.941 343 Q HN 0.774 nan 8.270 nan 0.000 0.516 344 D N 0.297 120.682 120.400 -0.025 0.000 2.896 344 D HA 0.213 4.856 4.640 0.005 0.000 0.240 344 D C 0.382 176.670 176.300 -0.019 0.000 1.193 344 D CA -0.110 53.876 54.000 -0.024 0.000 0.983 344 D CB 0.464 41.244 40.800 -0.033 0.000 1.074 344 D HN 0.280 nan 8.370 nan 0.000 0.496 345 A N 2.473 125.286 122.820 -0.012 0.000 2.024 345 A HA -0.178 4.145 4.320 0.005 0.000 0.220 345 A C 2.163 179.745 177.584 -0.003 0.000 1.164 345 A CA 0.987 53.020 52.037 -0.006 0.000 0.643 345 A CB -0.127 18.872 19.000 -0.002 0.000 0.806 345 A HN 0.230 nan 8.150 nan 0.000 0.451 346 K N -0.613 119.784 120.400 -0.005 0.000 2.097 346 K HA -0.031 4.292 4.320 0.005 0.000 0.206 346 K C 1.818 178.416 176.600 -0.003 0.000 1.049 346 K CA 0.768 57.053 56.287 -0.003 0.000 0.933 346 K CB -0.437 32.060 32.500 -0.004 0.000 0.717 346 K HN 0.478 nan 8.250 nan 0.000 0.442 347 L N 0.984 122.201 121.223 -0.010 0.000 2.162 347 L HA -0.052 4.291 4.340 0.005 0.000 0.205 347 L C 2.124 178.987 176.870 -0.011 0.000 1.086 347 L CA 0.945 55.777 54.840 -0.013 0.000 0.778 347 L CB -0.516 41.528 42.059 -0.026 0.000 0.928 347 L HN -0.158 nan 8.230 nan 0.000 0.446 348 V N 0.540 120.447 119.914 -0.012 0.000 2.287 348 V HA -0.325 3.798 4.120 0.005 0.000 0.248 348 V C 2.570 178.674 176.094 0.017 0.000 1.053 348 V CA 2.157 64.457 62.300 0.001 0.000 1.027 348 V CB -0.570 31.254 31.823 0.002 0.000 0.646 348 V HN 0.503 nan 8.190 nan 0.000 0.447 349 E N 0.050 120.259 120.200 0.014 0.000 2.110 349 E HA -0.223 4.130 4.350 0.005 0.000 0.193 349 E C 2.200 178.813 176.600 0.022 0.000 0.988 349 E CA 1.310 57.722 56.400 0.020 0.000 0.804 349 E CB -0.245 29.465 29.700 0.016 0.000 0.745 349 E HN 0.580 nan 8.360 nan 0.000 0.458 350 A N 1.053 123.882 122.820 0.015 0.000 1.933 350 A HA -0.151 4.172 4.320 0.005 0.000 0.218 350 A C 2.079 179.676 177.584 0.021 0.000 1.175 350 A CA 1.151 53.197 52.037 0.016 0.000 0.628 350 A CB -0.402 18.603 19.000 0.009 0.000 0.814 350 A HN 0.306 nan 8.150 nan 0.000 0.444 351 I N -0.169 120.415 120.570 0.023 0.000 2.252 351 I HA -0.224 3.950 4.170 0.005 0.000 0.245 351 I C 2.604 178.746 176.117 0.042 0.000 1.102 351 I CA 1.688 63.008 61.300 0.033 0.000 1.385 351 I CB -1.484 36.540 38.000 0.040 0.000 1.064 351 I HN 0.550 nan 8.210 nan 0.000 0.414 352 Q N 0.796 120.623 119.800 0.046 0.000 2.084 352 Q HA -0.239 4.104 4.340 0.005 0.000 0.202 352 Q C 1.739 177.772 176.000 0.054 0.000 0.978 352 Q CA 1.819 57.654 55.803 0.053 0.000 0.844 352 Q CB 0.085 28.855 28.738 0.053 0.000 0.898 352 Q HN 0.390 nan 8.270 nan 0.000 0.426 353 D N -0.060 120.367 120.400 0.045 0.000 2.149 353 D HA -0.188 4.455 4.640 0.005 0.000 0.198 353 D C 1.850 178.173 176.300 0.037 0.000 0.990 353 D CA 1.093 55.118 54.000 0.042 0.000 0.839 353 D CB -0.173 40.645 40.800 0.030 0.000 0.948 353 D HN 0.212 nan 8.370 nan 0.000 0.460 354 R N 0.077 120.597 120.500 0.035 0.000 2.096 354 R HA -0.039 4.305 4.340 0.005 0.000 0.235 354 R C 2.280 178.603 176.300 0.038 0.000 1.127 354 R CA 0.820 56.940 56.100 0.032 0.000 0.968 354 R CB -0.140 30.178 30.300 0.030 0.000 0.861 354 R HN 0.178 nan 8.270 nan 0.000 0.440 355 L N -0.553 120.696 121.223 0.045 0.000 2.095 355 L HA -0.046 4.297 4.340 0.005 0.000 0.204 355 L C 2.408 179.323 176.870 0.076 0.000 1.080 355 L CA 0.999 55.869 54.840 0.051 0.000 0.759 355 L CB -0.345 41.743 42.059 0.048 0.000 0.914 355 L HN 0.150 nan 8.230 nan 0.000 0.439 356 S N 0.301 116.056 115.700 0.092 0.000 2.348 356 S HA -0.149 4.325 4.470 0.005 0.000 0.221 356 S C 1.762 176.394 174.600 0.053 0.000 1.033 356 S CA 1.436 59.722 58.200 0.144 0.000 1.010 356 S CB -0.367 62.931 63.200 0.164 0.000 0.891 356 S HN 0.438 nan 8.310 nan 0.000 0.442 357 N N 1.049 119.756 118.700 0.012 0.000 2.289 357 N HA -0.048 4.695 4.740 0.005 0.000 0.184 357 N C 1.671 177.183 175.510 0.004 0.000 1.016 357 N CA 1.201 54.235 53.050 -0.028 0.000 0.872 357 N CB -0.761 37.718 38.487 -0.013 0.000 0.973 357 N HN 0.373 nan 8.380 nan 0.000 0.433 358 T N 1.394 115.972 114.554 0.040 0.000 2.777 358 T HA -0.069 4.284 4.350 0.005 0.000 0.266 358 T C 1.945 176.708 174.700 0.106 0.000 1.040 358 T CA 0.472 62.613 62.100 0.068 0.000 1.141 358 T CB -0.204 68.700 68.868 0.060 0.000 0.868 358 T HN 0.083 nan 8.240 nan 0.000 0.444 359 L N 1.222 122.508 121.223 0.105 0.000 2.027 359 L HA -0.009 4.335 4.340 0.005 0.000 0.206 359 L C 2.424 179.380 176.870 0.143 0.000 1.074 359 L CA 1.706 56.642 54.840 0.160 0.000 0.745 359 L CB -0.784 41.404 42.059 0.215 0.000 0.898 359 L HN 0.217 nan 8.230 nan 0.000 0.433 360 Q N -1.219 118.559 119.800 -0.037 0.000 2.096 360 Q HA -0.187 4.156 4.340 0.005 0.000 0.204 360 Q C 1.941 177.908 176.000 -0.055 0.000 0.982 360 Q CA 2.248 57.924 55.803 -0.211 0.000 0.850 360 Q CB -0.368 28.092 28.738 -0.464 0.000 0.901 360 Q HN 0.526 nan 8.270 nan 0.000 0.422 361 T N -0.001 114.551 114.554 -0.004 0.000 2.857 361 T HA -0.148 4.205 4.350 0.005 0.000 0.266 361 T C 1.412 176.152 174.700 0.067 0.000 1.048 361 T CA 0.936 63.048 62.100 0.020 0.000 1.139 361 T CB -0.363 68.522 68.868 0.028 0.000 0.874 361 T HN 0.358 nan 8.240 nan 0.000 0.455 362 Y N 1.718 122.034 120.300 0.026 0.000 2.128 362 Y HA -0.133 4.421 4.550 0.006 0.000 0.284 362 Y C 1.992 177.934 175.900 0.071 0.000 1.154 362 Y CA 1.107 59.242 58.100 0.059 0.000 1.149 362 Y CB -0.448 38.059 38.460 0.079 0.000 0.976 362 Y HN 0.138 nan 8.280 nan 0.000 0.505 363 I N 0.036 120.704 120.570 0.163 0.000 2.163 363 I HA -0.353 3.820 4.170 0.005 0.000 0.243 363 I C 2.410 178.521 176.117 -0.010 0.000 1.085 363 I CA 1.252 62.605 61.300 0.088 0.000 1.347 363 I CB -0.368 37.696 38.000 0.106 0.000 1.044 363 I HN 0.211 nan 8.210 nan 0.000 0.408 364 R N 0.093 120.583 120.500 -0.017 0.000 2.081 364 R HA -0.123 4.220 4.340 0.005 0.000 0.235 364 R C 2.198 178.469 176.300 -0.048 0.000 1.131 364 R CA 1.553 57.638 56.100 -0.025 0.000 0.960 364 R CB -1.179 29.106 30.300 -0.025 0.000 0.856 364 R HN 0.415 nan 8.270 nan 0.000 0.436 365 C N -0.193 119.054 119.300 -0.089 0.000 2.634 365 C HA 0.228 4.691 4.460 0.005 0.000 0.268 365 C C 2.076 176.968 174.990 -0.162 0.000 1.322 365 C CA -0.087 58.871 59.018 -0.100 0.000 1.737 365 C CB -0.169 27.524 27.740 -0.078 0.000 1.976 365 C HN 0.360 nan 8.230 nan 0.000 0.547 366 R N -1.141 119.177 120.500 -0.302 0.000 2.513 366 R HA 0.165 4.508 4.340 0.005 0.000 0.245 366 R C -0.075 176.108 176.300 -0.195 0.000 0.908 366 R CA 0.060 55.931 56.100 -0.382 0.000 1.023 366 R CB -0.371 29.366 30.300 -0.938 0.000 1.338 366 R HN 0.548 nan 8.270 nan 0.000 0.575 367 H N 3.584 122.523 119.070 -0.218 0.000 2.641 367 H HA 0.252 4.811 4.556 0.005 0.000 0.295 367 H C -2.101 173.208 175.328 -0.032 0.000 1.070 367 H CA -1.772 54.214 56.048 -0.103 0.000 1.257 367 H CB 1.238 30.883 29.762 -0.194 0.000 1.393 367 H HN -0.100 nan 8.280 nan 0.000 0.464 368 P HA 0.100 nan 4.420 nan 0.000 0.274 368 P C -2.762 174.629 177.300 0.151 0.000 1.231 368 P CA -1.535 61.625 63.100 0.100 0.000 0.790 368 P CB 0.878 32.611 31.700 0.054 0.000 0.951 369 P HA 0.197 nan 4.420 nan 0.000 0.276 369 P C -1.598 175.748 177.300 0.076 0.000 1.252 369 P CA -1.317 61.835 63.100 0.087 0.000 0.802 369 P CB -0.482 31.249 31.700 0.052 0.000 1.035 370 P HA 0.026 nan 4.420 nan 0.000 0.241 370 P C 1.553 178.911 177.300 0.097 0.000 1.191 370 P CA 0.621 63.757 63.100 0.061 0.000 0.771 370 P CB -0.459 31.257 31.700 0.026 0.000 0.929 371 G N 1.546 110.424 108.800 0.129 0.000 2.479 371 G HA2 -0.235 3.728 3.960 0.005 0.000 0.220 371 G HA3 -0.235 3.728 3.960 0.005 0.000 0.220 371 G C 1.619 176.486 174.900 -0.055 0.000 1.115 371 G CA 1.098 46.271 45.100 0.121 0.000 0.757 371 G HN 0.487 nan 8.290 nan 0.000 0.560 372 S N -0.418 115.280 115.700 -0.002 0.000 2.527 372 S HA 0.018 4.491 4.470 0.005 0.000 0.222 372 S C 1.073 175.657 174.600 -0.027 0.000 0.985 372 S CA -0.129 58.001 58.200 -0.117 0.000 0.921 372 S CB -0.272 62.936 63.200 0.013 0.000 0.772 372 S HN 0.460 nan 8.310 nan 0.000 0.529 373 H N 3.512 122.552 119.070 -0.051 0.000 3.217 373 H HA 0.102 4.661 4.556 0.005 0.000 0.272 373 H C 0.735 176.043 175.328 -0.033 0.000 0.929 373 H CA 0.967 56.998 56.048 -0.028 0.000 1.425 373 H CB -0.384 29.369 29.762 -0.015 0.000 1.505 373 H HN 0.258 nan 8.280 nan 0.000 0.542 374 Q N 2.507 122.102 119.800 -0.343 0.000 2.452 374 Q HA -0.259 4.084 4.340 0.005 0.000 0.248 374 Q C 1.332 177.235 176.000 -0.161 0.000 0.874 374 Q CA 0.939 56.554 55.803 -0.314 0.000 1.208 374 Q CB -1.611 26.813 28.738 -0.523 0.000 1.569 374 Q HN 0.654 nan 8.270 nan 0.000 0.579 375 L N -0.382 120.768 121.223 -0.121 0.000 2.083 375 L HA -0.151 4.192 4.340 0.005 0.000 0.209 375 L C 2.062 178.899 176.870 -0.054 0.000 1.083 375 L CA 2.466 57.233 54.840 -0.122 0.000 0.752 375 L CB -0.637 41.291 42.059 -0.217 0.000 0.899 375 L HN 0.389 nan 8.230 nan 0.000 0.433 376 Y N 0.205 120.445 120.300 -0.100 0.000 2.145 376 Y HA -0.229 4.324 4.550 0.005 0.000 0.286 376 Y C 2.402 178.267 175.900 -0.058 0.000 1.145 376 Y CA 1.953 60.017 58.100 -0.061 0.000 1.148 376 Y CB -0.635 37.802 38.460 -0.039 0.000 0.981 376 Y HN 0.238 nan 8.280 nan 0.000 0.507 377 A N 0.188 122.975 122.820 -0.055 0.000 1.969 377 A HA -0.167 4.156 4.320 0.005 0.000 0.218 377 A C 2.197 179.685 177.584 -0.159 0.000 1.169 377 A CA 1.777 53.741 52.037 -0.121 0.000 0.635 377 A CB -0.518 18.458 19.000 -0.042 0.000 0.810 377 A HN 0.528 nan 8.150 nan 0.000 0.445 378 K N -0.976 119.339 120.400 -0.141 0.000 2.148 378 K HA -0.012 4.311 4.320 0.005 0.000 0.204 378 K C 1.993 178.506 176.600 -0.144 0.000 1.050 378 K CA 1.492 57.703 56.287 -0.127 0.000 0.942 378 K CB -0.240 32.191 32.500 -0.116 0.000 0.724 378 K HN 0.502 nan 8.250 nan 0.000 0.446 379 M N 0.394 119.882 119.600 -0.185 0.000 2.200 379 M HA -0.104 4.379 4.480 0.005 0.000 0.265 379 M C 1.875 178.051 176.300 -0.206 0.000 1.066 379 M CA 1.054 56.245 55.300 -0.181 0.000 1.127 379 M CB -0.048 32.443 32.600 -0.181 0.000 1.379 379 M HN 0.050 nan 8.290 nan 0.000 0.420 380 I N 0.197 120.573 120.570 -0.325 0.000 2.394 380 I HA -0.226 3.947 4.170 0.005 0.000 0.251 380 I C 2.401 178.437 176.117 -0.135 0.000 1.136 380 I CA 1.408 62.547 61.300 -0.270 0.000 1.425 380 I CB -1.330 36.453 38.000 -0.361 0.000 1.079 380 I HN 0.341 nan 8.210 nan 0.000 0.425 381 Q N 1.574 121.304 119.800 -0.116 0.000 2.170 381 Q HA -0.177 4.166 4.340 0.005 0.000 0.203 381 Q C 2.019 178.013 176.000 -0.011 0.000 0.976 381 Q CA 1.616 57.384 55.803 -0.057 0.000 0.858 381 Q CB -0.069 28.635 28.738 -0.056 0.000 0.907 381 Q HN 0.193 nan 8.270 nan 0.000 0.433 382 K N -0.037 120.359 120.400 -0.007 0.000 2.211 382 K HA -0.031 4.292 4.320 0.005 0.000 0.203 382 K C 1.973 178.670 176.600 0.162 0.000 1.050 382 K CA 0.777 57.130 56.287 0.110 0.000 0.945 382 K CB -0.215 32.307 32.500 0.037 0.000 0.732 382 K HN 0.341 nan 8.250 nan 0.000 0.451 383 L N 0.208 121.456 121.223 0.042 0.000 2.156 383 L HA -0.099 4.244 4.340 0.005 0.000 0.208 383 L C 2.440 179.309 176.870 -0.002 0.000 1.095 383 L CA 0.874 55.721 54.840 0.013 0.000 0.770 383 L CB -0.490 41.553 42.059 -0.026 0.000 0.914 383 L HN 0.061 nan 8.230 nan 0.000 0.439 384 A N -0.061 122.759 122.820 -0.001 0.000 1.897 384 A HA -0.188 4.135 4.320 0.005 0.000 0.215 384 A C 1.884 179.468 177.584 -0.001 0.000 1.181 384 A CA 1.613 53.645 52.037 -0.007 0.000 0.620 384 A CB -0.400 18.595 19.000 -0.009 0.000 0.821 384 A HN 0.304 nan 8.150 nan 0.000 0.443 385 D N 0.267 120.692 120.400 0.041 0.000 2.149 385 D HA -0.140 4.503 4.640 0.005 0.000 0.198 385 D C 1.876 178.136 176.300 -0.067 0.000 0.990 385 D CA 1.008 55.040 54.000 0.053 0.000 0.839 385 D CB -0.362 40.578 40.800 0.232 0.000 0.948 385 D HN 0.448 nan 8.370 nan 0.000 0.460 386 L N 0.434 121.595 121.223 -0.103 0.000 2.093 386 L HA -0.128 4.215 4.340 0.005 0.000 0.208 386 L C 2.528 179.301 176.870 -0.161 0.000 1.085 386 L CA 0.805 55.501 54.840 -0.240 0.000 0.755 386 L CB -0.141 41.809 42.059 -0.182 0.000 0.904 386 L HN -0.063 nan 8.230 nan 0.000 0.435 387 R N -0.509 119.936 120.500 -0.092 0.000 2.073 387 R HA -0.150 4.193 4.340 0.005 0.000 0.234 387 R C 2.517 178.773 176.300 -0.074 0.000 1.134 387 R CA 1.672 57.729 56.100 -0.072 0.000 0.952 387 R CB -1.230 29.043 30.300 -0.044 0.000 0.850 387 R HN 0.307 nan 8.270 nan 0.000 0.433 388 S N 0.720 116.380 115.700 -0.066 0.000 2.368 388 S HA -0.053 4.420 4.470 0.005 0.000 0.225 388 S C 2.089 176.643 174.600 -0.077 0.000 1.030 388 S CA 0.845 59.011 58.200 -0.056 0.000 0.999 388 S CB -0.106 63.072 63.200 -0.036 0.000 0.844 388 S HN 0.247 nan 8.310 nan 0.000 0.459 389 L N 1.651 122.800 121.223 -0.124 0.000 2.093 389 L HA -0.061 4.282 4.340 0.005 0.000 0.208 389 L C 2.766 179.554 176.870 -0.137 0.000 1.085 389 L CA 1.218 55.965 54.840 -0.154 0.000 0.755 389 L CB -0.717 41.175 42.059 -0.279 0.000 0.904 389 L HN 0.391 nan 8.230 nan 0.000 0.435 390 N N 0.673 119.285 118.700 -0.147 0.000 2.084 390 N HA -0.270 4.473 4.740 0.005 0.000 0.190 390 N C 1.790 177.257 175.510 -0.071 0.000 1.030 390 N CA 1.847 54.821 53.050 -0.128 0.000 0.849 390 N CB 0.020 38.432 38.487 -0.125 0.000 1.012 390 N HN 0.409 nan 8.380 nan 0.000 0.423 391 E N -0.039 120.124 120.200 -0.062 0.000 2.077 391 E HA -0.229 4.124 4.350 0.005 0.000 0.193 391 E C 1.634 178.212 176.600 -0.037 0.000 0.989 391 E CA 1.306 57.680 56.400 -0.044 0.000 0.800 391 E CB -0.122 29.555 29.700 -0.037 0.000 0.746 391 E HN 0.312 nan 8.360 nan 0.000 0.452 392 E N 0.214 120.393 120.200 -0.036 0.000 2.072 392 E HA -0.216 4.137 4.350 0.005 0.000 0.190 392 E C 1.981 178.563 176.600 -0.029 0.000 0.982 392 E CA 1.482 57.866 56.400 -0.026 0.000 0.803 392 E CB -0.426 29.260 29.700 -0.023 0.000 0.755 392 E HN 0.437 nan 8.360 nan 0.000 0.453 393 H N -0.272 118.722 119.070 -0.127 0.000 2.352 393 H HA -0.051 4.508 4.556 0.005 0.000 0.299 393 H C 1.809 177.103 175.328 -0.057 0.000 1.097 393 H CA 1.840 57.791 56.048 -0.162 0.000 1.311 393 H CB 0.059 29.638 29.762 -0.304 0.000 1.377 393 H HN 0.174 nan 8.280 nan 0.000 0.504 394 S N 0.475 116.086 115.700 -0.149 0.000 2.383 394 S HA -0.147 4.326 4.470 0.005 0.000 0.229 394 S C 2.117 176.692 174.600 -0.043 0.000 1.030 394 S CA 1.528 59.661 58.200 -0.112 0.000 1.002 394 S CB -0.104 63.065 63.200 -0.052 0.000 0.829 394 S HN 0.452 nan 8.310 nan 0.000 0.467 395 K N 1.221 121.594 120.400 -0.045 0.000 2.026 395 K HA -0.078 4.245 4.320 0.005 0.000 0.208 395 K C 2.187 178.771 176.600 -0.025 0.000 1.048 395 K CA 1.294 57.565 56.287 -0.028 0.000 0.929 395 K CB -0.121 32.364 32.500 -0.026 0.000 0.713 395 K HN 0.339 nan 8.250 nan 0.000 0.439 396 Q N -1.082 118.710 119.800 -0.012 0.000 2.297 396 Q HA -0.164 4.179 4.340 0.005 0.000 0.204 396 Q C 1.718 177.706 176.000 -0.020 0.000 0.962 396 Q CA 1.085 56.903 55.803 0.026 0.000 0.879 396 Q CB -0.039 28.828 28.738 0.216 0.000 0.947 396 Q HN 0.438 nan 8.270 nan 0.000 0.462 397 Y N 1.282 121.474 120.300 -0.181 0.000 2.220 397 Y HA -0.086 4.467 4.550 0.005 0.000 0.291 397 Y C 2.139 177.993 175.900 -0.077 0.000 1.129 397 Y CA 1.230 59.219 58.100 -0.184 0.000 1.161 397 Y CB 0.143 38.390 38.460 -0.356 0.000 0.997 397 Y HN -0.138 nan 8.280 nan 0.000 0.522 398 R N -0.384 120.108 120.500 -0.015 0.000 2.105 398 R HA -0.146 4.197 4.340 0.005 0.000 0.239 398 R C 2.332 178.590 176.300 -0.069 0.000 1.135 398 R CA 1.631 57.710 56.100 -0.034 0.000 0.967 398 R CB -0.351 29.962 30.300 0.023 0.000 0.861 398 R HN 0.305 nan 8.270 nan 0.000 0.442 399 S N 1.091 116.740 115.700 -0.085 0.000 2.368 399 S HA -0.115 4.359 4.470 0.005 0.000 0.224 399 S C 1.775 176.336 174.600 -0.065 0.000 1.029 399 S CA 0.767 58.927 58.200 -0.067 0.000 0.988 399 S CB -0.208 62.948 63.200 -0.074 0.000 0.838 399 S HN 0.152 nan 8.310 nan 0.000 0.462 400 L N 2.519 123.642 121.223 -0.167 0.000 1.994 400 L HA -0.073 4.270 4.340 0.005 0.000 0.208 400 L C 2.407 179.146 176.870 -0.218 0.000 1.071 400 L CA 2.268 56.982 54.840 -0.210 0.000 0.745 400 L CB -1.017 40.859 42.059 -0.306 0.000 0.892 400 L HN 0.409 nan 8.230 nan 0.000 0.431 401 S N -1.699 113.782 115.700 -0.365 0.000 2.461 401 S HA -0.183 4.291 4.470 0.005 0.000 0.228 401 S C 2.065 176.586 174.600 -0.133 0.000 1.005 401 S CA 0.731 58.725 58.200 -0.343 0.000 0.942 401 S CB -1.260 61.554 63.200 -0.642 0.000 0.776 401 S HN 0.458 nan 8.310 nan 0.000 0.514 402 F N 2.125 121.964 119.950 -0.185 0.000 2.269 402 F HA 0.119 4.649 4.527 0.005 0.000 0.301 402 F C 1.210 176.957 175.800 -0.090 0.000 1.082 402 F CA 0.629 58.563 58.000 -0.110 0.000 1.360 402 F CB -0.154 38.792 39.000 -0.089 0.000 1.041 402 F HN 0.237 nan 8.300 nan 0.000 0.512 403 Q N 1.628 121.376 119.800 -0.087 0.000 2.344 403 Q HA 0.142 4.485 4.340 0.005 0.000 0.253 403 Q C -1.851 174.048 176.000 -0.168 0.000 1.050 403 Q CA -1.866 53.850 55.803 -0.144 0.000 0.912 403 Q CB 1.260 29.965 28.738 -0.055 0.000 1.258 403 Q HN 0.015 nan 8.270 nan 0.000 0.443 404 P HA -0.257 nan 4.420 nan 0.000 0.217 404 P C 0.337 177.576 177.300 -0.102 0.000 1.148 404 P CA 1.504 64.512 63.100 -0.153 0.000 0.828 404 P CB 0.162 31.768 31.700 -0.156 0.000 0.783 405 E N -1.044 119.103 120.200 -0.089 0.000 2.208 405 E HA -0.161 4.192 4.350 0.005 0.000 0.193 405 E C 1.328 177.893 176.600 -0.057 0.000 0.988 405 E CA 0.988 57.351 56.400 -0.062 0.000 0.828 405 E CB -0.807 28.862 29.700 -0.051 0.000 0.763 405 E HN 0.213 nan 8.360 nan 0.000 0.478 406 N N 1.172 119.830 118.700 -0.071 0.000 2.220 406 N HA -0.086 4.657 4.740 0.005 0.000 0.182 406 N C 1.852 177.318 175.510 -0.073 0.000 1.023 406 N CA 1.330 54.337 53.050 -0.072 0.000 0.856 406 N CB -0.421 38.009 38.487 -0.094 0.000 0.997 406 N HN 0.132 nan 8.380 nan 0.000 0.429 407 S N 0.347 115.992 115.700 -0.091 0.000 2.469 407 S HA 0.007 4.480 4.470 0.005 0.000 0.238 407 S C 1.783 176.356 174.600 -0.045 0.000 0.998 407 S CA 0.598 58.752 58.200 -0.077 0.000 0.957 407 S CB -0.128 63.016 63.200 -0.093 0.000 0.764 407 S HN 0.240 nan 8.310 nan 0.000 0.514 408 M N 0.192 119.764 119.600 -0.047 0.000 2.319 408 M HA 0.048 4.531 4.480 0.005 0.000 0.265 408 M C 1.283 177.569 176.300 -0.024 0.000 1.068 408 M CA 1.061 56.341 55.300 -0.034 0.000 1.118 408 M CB 0.059 32.638 32.600 -0.036 0.000 1.395 408 M HN 0.083 nan 8.290 nan 0.000 0.435 409 K N 0.207 120.593 120.400 -0.023 0.000 2.404 409 K HA 0.240 4.563 4.320 0.005 0.000 0.194 409 K C 0.619 177.211 176.600 -0.013 0.000 1.023 409 K CA 0.213 56.491 56.287 -0.014 0.000 1.094 409 K CB 0.011 32.504 32.500 -0.011 0.000 0.841 409 K HN 0.354 nan 8.250 nan 0.000 0.523 410 L N 0.904 122.123 121.223 -0.007 0.000 2.505 410 L HA 0.125 4.468 4.340 0.005 0.000 0.226 410 L C 1.124 177.982 176.870 -0.020 0.000 1.211 410 L CA -0.348 54.495 54.840 0.005 0.000 0.828 410 L CB 0.158 42.251 42.059 0.056 0.000 1.331 410 L HN 0.034 nan 8.230 nan 0.000 0.513 411 T N -4.160 110.371 114.554 -0.039 0.000 2.952 411 T HA 0.377 4.730 4.350 0.005 0.000 0.286 411 T C -2.160 172.510 174.700 -0.051 0.000 1.024 411 T CA -1.879 60.186 62.100 -0.060 0.000 1.029 411 T CB 1.783 70.590 68.868 -0.103 0.000 1.094 411 T HN 0.245 nan 8.240 nan 0.000 0.515 412 P HA -0.006 nan 4.420 nan 0.000 0.217 412 P C 1.614 178.877 177.300 -0.061 0.000 1.150 412 P CA 0.268 63.344 63.100 -0.040 0.000 0.832 412 P CB -0.004 31.676 31.700 -0.034 0.000 0.787 413 L N -0.718 120.448 121.223 -0.095 0.000 2.056 413 L HA -0.087 4.256 4.340 0.005 0.000 0.207 413 L C 2.135 178.881 176.870 -0.207 0.000 1.078 413 L CA 1.689 56.448 54.840 -0.135 0.000 0.749 413 L CB -1.070 40.898 42.059 -0.152 0.000 0.901 413 L HN -0.211 nan 8.230 nan 0.000 0.433 414 V N -0.427 119.344 119.914 -0.237 0.000 2.407 414 V HA -0.283 3.840 4.120 0.005 0.000 0.248 414 V C 2.529 178.541 176.094 -0.135 0.000 1.055 414 V CA 1.870 63.958 62.300 -0.354 0.000 1.049 414 V CB -0.479 31.204 31.823 -0.234 0.000 0.662 414 V HN 0.417 nan 8.190 nan 0.000 0.455 415 L N -0.351 120.869 121.223 -0.005 0.000 2.056 415 L HA -0.182 4.161 4.340 0.005 0.000 0.207 415 L C 2.601 179.506 176.870 0.059 0.000 1.078 415 L CA 1.830 56.727 54.840 0.094 0.000 0.749 415 L CB -0.440 41.657 42.059 0.063 0.000 0.901 415 L HN 0.409 nan 8.230 nan 0.000 0.433 416 E N -0.234 119.961 120.200 -0.008 0.000 2.072 416 E HA -0.169 4.184 4.350 0.005 0.000 0.190 416 E C 2.187 178.781 176.600 -0.010 0.000 0.982 416 E CA 1.239 57.635 56.400 -0.007 0.000 0.803 416 E CB 0.251 29.934 29.700 -0.028 0.000 0.755 416 E HN 0.248 nan 8.360 nan 0.000 0.453 417 V N 0.245 120.111 119.914 -0.079 0.000 2.346 417 V HA -0.141 3.982 4.120 0.005 0.000 0.244 417 V C 1.947 178.100 176.094 0.099 0.000 1.037 417 V CA 1.388 63.651 62.300 -0.063 0.000 1.029 417 V CB -0.409 31.278 31.823 -0.227 0.000 0.663 417 V HN 0.320 nan 8.190 nan 0.000 0.454 418 F N 0.210 120.070 119.950 -0.150 0.000 2.710 418 F HA 0.423 4.956 4.527 0.009 0.000 0.298 418 F C 1.294 176.987 175.800 -0.177 0.000 1.137 418 F CA 0.410 58.217 58.000 -0.322 0.000 1.444 418 F CB 0.371 38.896 39.000 -0.791 0.000 1.111 418 F HN 0.404 nan 8.300 nan 0.000 0.580 419 G N 1.267 110.183 108.800 0.193 0.000 2.587 419 G HA2 -0.089 3.875 3.960 0.005 0.000 0.686 419 G HA3 -0.089 3.875 3.960 0.005 0.000 0.686 419 G C -1.879 173.208 174.900 0.313 0.000 1.236 419 G CA -0.852 44.387 45.100 0.232 0.000 0.820 419 G HN 0.199 nan 8.290 nan 0.000 0.645 420 N N 0.000 118.817 118.700 0.194 0.000 1.763 420 N HA 0.000 4.743 4.740 0.005 0.000 0.220 420 N CA 0.000 53.134 53.050 0.140 0.000 0.885 420 N CB 0.000 38.542 38.487 0.091 0.000 1.341 420 N HN 0.000 nan 8.380 nan 0.000 0.667