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 1u7z_1_A DATA FIRST_RESID 183 DATA SEQUENCE VNDLKHLNIM ITAGPTREPL DPVRYISDHS SGKMGFAIAA AAARRGANVT DATA SEQUENCE LVSGPVSLPT PPFVKRVDVM TALEMEAAVN ASVQQQNIFI GCAAVADYRA DATA SEQUENCE ATVAPEKIXX XXXXXDELTI KMVKNPDIVA GVAALKDHRP YVVGFAAETN DATA SEQUENCE NVEEYARQKR IRKNLDLICA NDVSQPTQGF NSDNNALHLF WQDGDKVLPL DATA SEQUENCE ERKELLGQLL LDEIVTRYDE KNR 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 183 V HA 0.000 nan 4.120 nan 0.000 0.244 183 V C 0.000 176.082 176.094 -0.020 0.000 1.182 183 V CA 0.000 62.288 62.300 -0.019 0.000 1.235 183 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 184 N N 2.563 121.245 118.700 -0.030 0.000 2.670 184 N HA 0.121 4.861 4.740 -0.000 0.000 0.296 184 N C 0.217 175.730 175.510 0.004 0.000 1.216 184 N CA 0.257 53.290 53.050 -0.029 0.000 1.123 184 N CB 0.137 38.592 38.487 -0.054 0.000 1.459 184 N HN 0.697 nan 8.380 nan 0.000 0.509 185 D N 0.494 120.904 120.400 0.017 0.000 2.363 185 D HA -0.112 4.528 4.640 -0.000 0.000 0.220 185 D C 0.578 176.960 176.300 0.136 0.000 0.994 185 D CA 0.413 54.452 54.000 0.066 0.000 0.890 185 D CB 0.021 40.850 40.800 0.048 0.000 0.906 185 D HN 0.493 nan 8.370 nan 0.000 0.530 186 L N 0.025 121.258 121.223 0.016 0.000 2.984 186 L HA 0.293 4.633 4.340 -0.000 0.000 0.246 186 L C 1.390 178.126 176.870 -0.223 0.000 1.268 186 L CA -0.299 54.452 54.840 -0.149 0.000 1.054 186 L CB 0.171 42.135 42.059 -0.158 0.000 1.393 186 L HN -0.156 nan 8.230 nan 0.000 0.532 187 K N 0.054 120.429 120.400 -0.041 0.000 2.288 187 K HA -0.092 4.228 4.320 -0.000 0.000 0.201 187 K C 1.661 178.238 176.600 -0.037 0.000 1.048 187 K CA 0.886 57.158 56.287 -0.026 0.000 0.956 187 K CB 0.001 32.523 32.500 0.036 0.000 0.746 187 K HN 0.549 nan 8.250 nan 0.000 0.461 188 H N -0.072 118.990 119.070 -0.015 0.000 2.539 188 H HA 0.180 4.736 4.556 -0.000 0.000 0.267 188 H C 0.395 175.722 175.328 -0.001 0.000 0.982 188 H CA -0.076 55.971 56.048 -0.001 0.000 1.146 188 H CB -0.329 29.439 29.762 0.010 0.000 1.382 188 H HN 0.016 nan 8.280 nan 0.000 0.577 189 L N 1.821 122.753 121.223 -0.485 0.000 2.322 189 L HA 0.285 4.625 4.340 -0.000 0.000 0.279 189 L C -0.222 176.542 176.870 -0.177 0.000 1.036 189 L CA -0.760 53.890 54.840 -0.317 0.000 0.807 189 L CB 1.252 43.060 42.059 -0.418 0.000 1.226 189 L HN -0.006 nan 8.230 nan 0.000 0.433 190 N N 3.710 122.343 118.700 -0.111 0.000 2.444 190 N HA 0.546 5.286 4.740 -0.000 0.000 0.262 190 N C -0.906 174.558 175.510 -0.076 0.000 0.974 190 N CA -0.178 52.833 53.050 -0.065 0.000 0.933 190 N CB 1.615 40.095 38.487 -0.012 0.000 1.137 190 N HN 0.408 nan 8.380 nan 0.000 0.498 191 I N 1.795 122.315 120.570 -0.083 0.000 2.406 191 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 191 I C -0.106 175.967 176.117 -0.073 0.000 0.999 191 I CA -0.572 60.675 61.300 -0.088 0.000 1.124 191 I CB 1.950 39.878 38.000 -0.120 0.000 1.289 191 I HN 0.225 nan 8.210 nan 0.000 0.441 192 M N 7.488 127.048 119.600 -0.067 0.000 2.364 192 M HA 0.634 5.114 4.480 -0.000 0.000 0.334 192 M C -1.695 174.429 176.300 -0.293 0.000 1.107 192 M CA -0.413 54.833 55.300 -0.090 0.000 0.988 192 M CB 1.724 34.373 32.600 0.081 0.000 1.673 192 M HN 0.505 nan 8.290 nan 0.000 0.441 193 I N 3.622 124.029 120.570 -0.273 0.000 2.499 193 I HA 0.348 4.518 4.170 -0.000 0.000 0.288 193 I C -0.175 175.788 176.117 -0.258 0.000 1.048 193 I CA -0.722 60.376 61.300 -0.336 0.000 1.062 193 I CB 2.597 40.466 38.000 -0.218 0.000 1.238 193 I HN 0.686 nan 8.210 nan 0.000 0.426 194 T N 2.588 116.978 114.554 -0.273 0.000 2.907 194 T HA 0.906 5.256 4.350 -0.000 0.000 0.284 194 T C -0.348 174.302 174.700 -0.082 0.000 1.004 194 T CA -0.621 61.422 62.100 -0.096 0.000 1.063 194 T CB 2.072 70.953 68.868 0.021 0.000 0.992 194 T HN 0.789 nan 8.240 nan 0.000 0.483 195 A N 0.922 123.738 122.820 -0.006 0.000 2.612 195 A HA 0.954 5.274 4.320 -0.000 0.000 0.293 195 A C 0.298 177.938 177.584 0.093 0.000 1.075 195 A CA -0.190 51.878 52.037 0.052 0.000 0.680 195 A CB 0.983 20.096 19.000 0.190 0.000 1.279 195 A HN 2.413 nan 8.150 nan 0.000 0.411 196 G N 0.277 109.107 108.800 0.049 0.000 2.796 196 G HA2 0.105 4.065 3.960 -0.000 0.000 0.571 196 G HA3 0.105 4.065 3.960 -0.000 0.000 0.571 196 G C -3.066 171.829 174.900 -0.008 0.000 1.370 196 G CA -0.151 44.955 45.100 0.010 0.000 0.856 196 G HN 1.007 nan 8.290 nan 0.000 0.538 197 P HA 0.547 nan 4.420 nan 0.000 0.284 197 P C -0.012 177.270 177.300 -0.030 0.000 1.287 197 P CA 0.211 63.292 63.100 -0.031 0.000 0.824 197 P CB 1.626 33.296 31.700 -0.051 0.000 1.180 198 T N -2.150 112.388 114.554 -0.027 0.000 2.918 198 T HA 0.605 4.955 4.350 -0.000 0.000 0.286 198 T C -0.089 174.584 174.700 -0.045 0.000 1.026 198 T CA -0.946 61.135 62.100 -0.032 0.000 1.031 198 T CB 1.207 70.066 68.868 -0.014 0.000 1.046 198 T HN 0.272 nan 8.240 nan 0.000 0.479 199 R N 1.586 122.038 120.500 -0.079 0.000 2.343 199 R HA 0.394 4.734 4.340 -0.000 0.000 0.320 199 R C -0.702 175.582 176.300 -0.027 0.000 0.956 199 R CA -0.789 55.251 56.100 -0.100 0.000 0.836 199 R CB 1.259 31.352 30.300 -0.345 0.000 1.151 199 R HN 0.618 nan 8.270 nan 0.000 0.450 200 E N 4.879 125.113 120.200 0.056 0.000 2.070 200 E HA 0.202 4.552 4.350 -0.000 0.000 0.261 200 E C -2.281 174.384 176.600 0.109 0.000 0.926 200 E CA -2.200 54.238 56.400 0.064 0.000 0.760 200 E CB 1.217 30.956 29.700 0.066 0.000 1.133 200 E HN 0.350 nan 8.360 nan 0.000 0.420 201 P HA 0.074 nan 4.420 nan 0.000 0.269 201 P C 0.421 177.768 177.300 0.077 0.000 1.209 201 P CA -0.116 63.053 63.100 0.114 0.000 0.776 201 P CB 1.391 33.134 31.700 0.071 0.000 0.876 202 L N 0.505 121.770 121.223 0.069 0.000 2.470 202 L HA 0.166 4.506 4.340 -0.000 0.000 0.219 202 L C 1.028 177.915 176.870 0.029 0.000 1.071 202 L CA 0.743 55.604 54.840 0.036 0.000 0.850 202 L CB -0.154 41.915 42.059 0.016 0.000 1.040 202 L HN 0.519 nan 8.230 nan 0.000 0.475 203 D N -2.985 117.438 120.400 0.038 0.000 2.865 203 D HA 0.122 4.762 4.640 -0.000 0.000 0.343 203 D C -2.521 173.804 176.300 0.041 0.000 1.372 203 D CA -1.043 52.975 54.000 0.030 0.000 0.862 203 D CB 0.488 41.298 40.800 0.018 0.000 1.425 203 D HN -0.365 nan 8.370 nan 0.000 0.501 204 P HA 0.024 nan 4.420 nan 0.000 0.225 204 P C 1.289 178.619 177.300 0.050 0.000 1.148 204 P CA 1.622 64.743 63.100 0.035 0.000 0.779 204 P CB 0.265 31.978 31.700 0.022 0.000 0.780 205 V N -5.492 114.452 119.914 0.050 0.000 3.612 205 V HA 0.303 4.423 4.120 -0.000 0.000 0.268 205 V C 0.694 176.830 176.094 0.071 0.000 1.365 205 V CA -0.003 62.332 62.300 0.058 0.000 1.044 205 V CB -0.114 31.726 31.823 0.028 0.000 0.820 205 V HN -0.150 nan 8.190 nan 0.000 0.444 206 R N 0.652 121.181 120.500 0.049 0.000 2.787 206 R HA 0.756 5.096 4.340 -0.000 0.000 0.271 206 R C -1.156 175.186 176.300 0.069 0.000 0.993 206 R CA -0.390 55.695 56.100 -0.026 0.000 0.993 206 R CB 1.835 32.097 30.300 -0.062 0.000 1.155 206 R HN 0.573 nan 8.270 nan 0.000 0.486 207 Y N -1.505 118.783 120.300 -0.020 0.000 2.713 207 Y HA 0.596 5.146 4.550 -0.000 0.000 0.335 207 Y C -1.542 174.339 175.900 -0.031 0.000 1.222 207 Y CA -1.403 56.684 58.100 -0.022 0.000 1.061 207 Y CB 1.135 39.581 38.460 -0.023 0.000 1.314 207 Y HN 0.581 nan 8.280 nan 0.000 0.453 208 I N 1.885 122.560 120.570 0.175 0.000 2.569 208 I HA 0.802 4.972 4.170 -0.000 0.000 0.296 208 I C -1.015 175.211 176.117 0.183 0.000 1.028 208 I CA -0.352 60.992 61.300 0.075 0.000 1.082 208 I CB 1.810 39.833 38.000 0.037 0.000 1.264 208 I HN 0.819 nan 8.210 nan 0.000 0.429 209 S N 4.335 120.091 115.700 0.094 0.000 2.570 209 S HA 0.477 4.947 4.470 -0.000 0.000 0.270 209 S C -1.569 172.974 174.600 -0.096 0.000 1.149 209 S CA -0.677 57.553 58.200 0.051 0.000 0.837 209 S CB 1.620 64.910 63.200 0.150 0.000 1.124 209 S HN 0.696 nan 8.310 nan 0.000 0.465 210 D N 1.440 121.776 120.400 -0.108 0.000 2.340 210 D HA 0.373 5.013 4.640 -0.000 0.000 0.251 210 D C -0.447 175.680 176.300 -0.289 0.000 1.080 210 D CA -0.022 53.868 54.000 -0.184 0.000 0.971 210 D CB 0.377 41.129 40.800 -0.080 0.000 1.137 210 D HN 0.461 nan 8.370 nan 0.000 0.475 211 H N 0.331 119.178 119.070 -0.372 0.000 2.767 211 H HA 0.413 4.969 4.556 -0.000 0.000 0.316 211 H C -0.269 174.778 175.328 -0.468 0.000 1.059 211 H CA 0.319 56.004 56.048 -0.604 0.000 1.461 211 H CB 0.811 29.692 29.762 -1.467 0.000 1.475 211 H HN 0.087 nan 8.280 nan 0.000 0.531 212 S N 1.436 117.069 115.700 -0.112 0.000 2.581 212 S HA 0.050 4.520 4.470 -0.000 0.000 0.306 212 S C 0.722 175.305 174.600 -0.029 0.000 1.080 212 S CA -0.145 58.042 58.200 -0.022 0.000 0.925 212 S CB 0.322 63.510 63.200 -0.020 0.000 1.128 212 S HN 0.672 nan 8.310 nan 0.000 0.451 213 S N 3.156 118.847 115.700 -0.016 0.000 2.458 213 S HA 0.408 4.878 4.470 -0.000 0.000 0.223 213 S C 1.643 176.142 174.600 -0.168 0.000 1.019 213 S CA 1.035 59.191 58.200 -0.073 0.000 0.937 213 S CB -0.047 63.123 63.200 -0.049 0.000 0.788 213 S HN 2.366 nan 8.310 nan 0.000 0.511 214 G N 1.553 110.274 108.800 -0.131 0.000 2.213 214 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.236 214 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.236 214 G C 0.864 175.660 174.900 -0.172 0.000 0.991 214 G CA 0.376 45.364 45.100 -0.187 0.000 0.629 214 G HN 0.504 nan 8.290 nan 0.000 0.517 215 K N -0.735 119.578 120.400 -0.144 0.000 2.074 215 K HA -0.074 4.246 4.320 -0.000 0.000 0.209 215 K C 2.474 179.099 176.600 0.041 0.000 1.048 215 K CA 1.960 58.210 56.287 -0.061 0.000 0.926 215 K CB -0.221 32.258 32.500 -0.036 0.000 0.713 215 K HN 0.438 nan 8.250 nan 0.000 0.444 216 M N 0.580 120.195 119.600 0.026 0.000 2.067 216 M HA -0.083 4.397 4.480 -0.000 0.000 0.260 216 M C 2.028 178.350 176.300 0.037 0.000 1.069 216 M CA 2.023 57.341 55.300 0.030 0.000 1.117 216 M CB -0.744 31.844 32.600 -0.020 0.000 1.334 216 M HN 0.188 nan 8.290 nan 0.000 0.407 217 G N -0.989 107.822 108.800 0.019 0.000 2.421 217 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 217 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 217 G C 1.275 176.255 174.900 0.134 0.000 1.171 217 G CA 0.833 45.954 45.100 0.035 0.000 0.775 217 G HN 0.459 nan 8.290 nan 0.000 0.543 218 F N 1.860 121.777 119.950 -0.056 0.000 2.134 218 F HA 0.044 4.571 4.527 -0.000 0.000 0.299 218 F C 3.022 178.809 175.800 -0.021 0.000 1.097 218 F CA 0.588 58.566 58.000 -0.037 0.000 1.264 218 F CB -0.687 38.294 39.000 -0.031 0.000 1.001 218 F HN 0.247 nan 8.300 nan 0.000 0.479 219 A N -0.064 122.863 122.820 0.179 0.000 2.019 219 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 219 A C 2.228 179.852 177.584 0.066 0.000 1.164 219 A CA 1.510 53.609 52.037 0.102 0.000 0.644 219 A CB -1.000 18.051 19.000 0.086 0.000 0.805 219 A HN 0.422 nan 8.150 nan 0.000 0.449 220 I N -0.884 119.721 120.570 0.058 0.000 2.584 220 I HA -0.101 4.069 4.170 -0.000 0.000 0.255 220 I C 2.813 178.925 176.117 -0.008 0.000 1.145 220 I CA 0.741 62.063 61.300 0.036 0.000 1.462 220 I CB -0.245 37.787 38.000 0.052 0.000 1.102 220 I HN 0.307 nan 8.210 nan 0.000 0.433 221 A N 1.074 123.869 122.820 -0.042 0.000 1.898 221 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 221 A C 2.570 180.124 177.584 -0.051 0.000 1.181 221 A CA 1.618 53.600 52.037 -0.091 0.000 0.620 221 A CB -0.711 18.169 19.000 -0.200 0.000 0.819 221 A HN 0.379 nan 8.150 nan 0.000 0.442 222 A N 0.109 122.918 122.820 -0.018 0.000 1.883 222 A HA 0.107 4.427 4.320 -0.000 0.000 0.217 222 A C 2.530 180.128 177.584 0.023 0.000 1.186 222 A CA 2.284 54.331 52.037 0.016 0.000 0.624 222 A CB -1.140 17.885 19.000 0.041 0.000 0.822 222 A HN 1.091 nan 8.150 nan 0.000 0.444 223 A N -0.145 122.685 122.820 0.017 0.000 1.883 223 A HA 0.077 4.397 4.320 -0.000 0.000 0.217 223 A C 2.539 180.119 177.584 -0.006 0.000 1.186 223 A CA 2.483 54.526 52.037 0.011 0.000 0.624 223 A CB -1.131 17.875 19.000 0.011 0.000 0.822 223 A HN 1.127 nan 8.150 nan 0.000 0.444 224 A N -0.230 122.578 122.820 -0.020 0.000 1.858 224 A HA 0.141 4.461 4.320 -0.000 0.000 0.216 224 A C 2.563 180.126 177.584 -0.034 0.000 1.190 224 A CA 2.359 54.371 52.037 -0.042 0.000 0.617 224 A CB -1.189 17.773 19.000 -0.062 0.000 0.827 224 A HN 1.143 nan 8.150 nan 0.000 0.443 225 A N -0.255 122.561 122.820 -0.008 0.000 1.883 225 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 225 A C 2.217 179.810 177.584 0.014 0.000 1.186 225 A CA 1.618 53.671 52.037 0.025 0.000 0.624 225 A CB -0.564 18.498 19.000 0.103 0.000 0.822 225 A HN 0.542 nan 8.150 nan 0.000 0.444 226 R N -0.788 119.733 120.500 0.035 0.000 2.139 226 R HA -0.105 4.235 4.340 -0.000 0.000 0.243 226 R C 1.685 177.967 176.300 -0.029 0.000 1.145 226 R CA 1.505 57.615 56.100 0.017 0.000 0.976 226 R CB -0.236 30.084 30.300 0.033 0.000 0.866 226 R HN 0.455 nan 8.270 nan 0.000 0.449 227 R N -0.607 119.874 120.500 -0.032 0.000 2.356 227 R HA 0.088 4.428 4.340 -0.000 0.000 0.234 227 R C 0.807 177.071 176.300 -0.059 0.000 0.929 227 R CA 0.473 56.549 56.100 -0.041 0.000 1.084 227 R CB 0.815 31.093 30.300 -0.036 0.000 1.105 227 R HN 0.408 nan 8.270 nan 0.000 0.515 228 G N 0.371 109.126 108.800 -0.076 0.000 2.176 228 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.253 228 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.253 228 G C 0.303 175.149 174.900 -0.090 0.000 0.979 228 G CA 0.024 45.069 45.100 -0.090 0.000 0.641 228 G HN 0.502 nan 8.290 nan 0.000 0.530 229 A N -0.172 122.590 122.820 -0.097 0.000 2.425 229 A HA 0.554 4.874 4.320 -0.000 0.000 0.242 229 A C 0.507 178.044 177.584 -0.078 0.000 1.077 229 A CA 0.540 52.507 52.037 -0.118 0.000 0.781 229 A CB 0.170 19.089 19.000 -0.136 0.000 1.020 229 A HN 0.769 nan 8.150 nan 0.000 0.494 230 N N 1.312 119.966 118.700 -0.076 0.000 2.415 230 N HA 0.379 5.119 4.740 -0.000 0.000 0.246 230 N C -1.136 174.345 175.510 -0.049 0.000 1.078 230 N CA -0.384 52.639 53.050 -0.045 0.000 0.942 230 N CB 0.388 38.853 38.487 -0.036 0.000 1.140 230 N HN 0.318 nan 8.380 nan 0.000 0.501 231 V N 3.126 123.016 119.914 -0.041 0.000 2.398 231 V HA 0.283 4.403 4.120 -0.000 0.000 0.286 231 V C 0.040 176.096 176.094 -0.062 0.000 1.026 231 V CA -0.538 61.726 62.300 -0.060 0.000 0.868 231 V CB 1.554 33.335 31.823 -0.070 0.000 0.982 231 V HN 0.585 nan 8.190 nan 0.000 0.443 232 T N 6.471 120.985 114.554 -0.066 0.000 2.788 232 T HA 0.479 4.829 4.350 -0.000 0.000 0.296 232 T C -0.561 174.081 174.700 -0.097 0.000 1.009 232 T CA -0.212 61.851 62.100 -0.062 0.000 0.949 232 T CB 0.960 69.813 68.868 -0.026 0.000 0.946 232 T HN 0.388 nan 8.240 nan 0.000 0.453 233 L N 5.858 127.000 121.223 -0.135 0.000 2.265 233 L HA 0.568 4.908 4.340 -0.000 0.000 0.289 233 L C -0.722 176.068 176.870 -0.134 0.000 1.033 233 L CA -0.448 54.276 54.840 -0.193 0.000 0.814 233 L CB 0.854 42.706 42.059 -0.345 0.000 1.203 233 L HN 0.392 nan 8.230 nan 0.000 0.423 234 V N 4.499 124.361 119.914 -0.086 0.000 2.318 234 V HA 0.477 4.597 4.120 -0.000 0.000 0.271 234 V C 0.274 176.362 176.094 -0.010 0.000 1.030 234 V CA -0.285 61.999 62.300 -0.027 0.000 0.844 234 V CB 0.809 32.644 31.823 0.020 0.000 1.015 234 V HN 0.844 nan 8.190 nan 0.000 0.460 235 S N 4.073 119.782 115.700 0.016 0.000 2.473 235 S HA 0.769 5.239 4.470 -0.000 0.000 0.307 235 S C 0.398 175.042 174.600 0.073 0.000 1.094 235 S CA -0.070 58.187 58.200 0.094 0.000 1.070 235 S CB 1.444 64.775 63.200 0.218 0.000 1.019 235 S HN 0.938 nan 8.310 nan 0.000 0.480 236 G N 3.309 112.146 108.800 0.061 0.000 2.588 236 G HA2 0.470 4.430 3.960 -0.000 0.000 0.278 236 G HA3 0.470 4.430 3.960 -0.000 0.000 0.278 236 G C -2.702 172.201 174.900 0.005 0.000 1.307 236 G CA -1.434 43.675 45.100 0.015 0.000 1.016 236 G HN 0.614 nan 8.290 nan 0.000 0.503 237 P HA 0.228 nan 4.420 nan 0.000 0.267 237 P C -0.213 177.047 177.300 -0.067 0.000 1.209 237 P CA 0.202 63.268 63.100 -0.057 0.000 0.763 237 P CB 1.024 32.661 31.700 -0.105 0.000 0.816 238 V N 0.118 119.990 119.914 -0.071 0.000 3.202 238 V HA 0.526 4.646 4.120 -0.000 0.000 0.306 238 V C 0.261 176.282 176.094 -0.123 0.000 1.283 238 V CA -0.729 61.492 62.300 -0.131 0.000 1.065 238 V CB 1.635 33.302 31.823 -0.260 0.000 1.079 238 V HN 0.247 nan 8.190 nan 0.000 0.448 239 S N 1.243 116.853 115.700 -0.150 0.000 2.561 239 S HA 0.529 4.999 4.470 -0.000 0.000 0.245 239 S C -0.050 174.470 174.600 -0.135 0.000 1.001 239 S CA -0.331 57.804 58.200 -0.109 0.000 1.002 239 S CB -0.775 62.378 63.200 -0.079 0.000 0.805 239 S HN 0.513 nan 8.310 nan 0.000 0.458 240 L N 2.973 124.058 121.223 -0.230 0.000 2.343 240 L HA 0.522 4.862 4.340 -0.000 0.000 0.275 240 L C -2.025 174.842 176.870 -0.005 0.000 1.056 240 L CA -2.184 52.526 54.840 -0.217 0.000 0.804 240 L CB 0.441 42.148 42.059 -0.588 0.000 1.203 240 L HN 0.021 nan 8.230 nan 0.000 0.440 241 P HA 0.122 nan 4.420 nan 0.000 0.277 241 P C -0.615 176.804 177.300 0.198 0.000 1.240 241 P CA -0.394 62.759 63.100 0.088 0.000 0.798 241 P CB 0.707 32.431 31.700 0.040 0.000 0.979 242 T N 3.929 118.564 114.554 0.135 0.000 2.888 242 T HA 0.214 4.564 4.350 -0.000 0.000 0.301 242 T C -1.966 172.743 174.700 0.016 0.000 1.001 242 T CA -0.411 61.733 62.100 0.073 0.000 1.147 242 T CB -0.569 68.291 68.868 -0.014 0.000 0.931 242 T HN 0.373 nan 8.240 nan 0.000 0.541 243 P HA 0.256 nan 4.420 nan 0.000 0.272 243 P C -2.478 174.767 177.300 -0.092 0.000 1.223 243 P CA -1.360 61.725 63.100 -0.024 0.000 0.784 243 P CB -0.347 31.335 31.700 -0.030 0.000 0.923 244 P HA 0.074 nan 4.420 nan 0.000 0.269 244 P C -0.444 176.721 177.300 -0.224 0.000 1.209 244 P CA 0.157 63.050 63.100 -0.345 0.000 0.776 244 P CB -0.119 31.384 31.700 -0.328 0.000 0.876 245 F N -1.268 118.665 119.950 -0.028 0.000 3.084 245 F HA -0.185 4.342 4.527 -0.000 0.000 0.286 245 F C 0.047 175.816 175.800 -0.051 0.000 0.855 245 F CA 0.337 58.316 58.000 -0.035 0.000 1.091 245 F CB -2.330 36.652 39.000 -0.030 0.000 1.177 245 F HN -0.009 nan 8.300 nan 0.000 0.542 246 V N 0.041 119.960 119.914 0.010 0.000 2.555 246 V HA 0.370 4.490 4.120 -0.000 0.000 0.302 246 V C 0.419 176.478 176.094 -0.059 0.000 1.038 246 V CA -1.466 60.812 62.300 -0.036 0.000 0.887 246 V CB 2.320 34.080 31.823 -0.104 0.000 0.991 246 V HN 0.047 nan 8.190 nan 0.000 0.434 247 K N 3.807 124.175 120.400 -0.054 0.000 2.258 247 K HA 0.550 4.870 4.320 -0.000 0.000 0.284 247 K C -0.279 176.271 176.600 -0.082 0.000 1.051 247 K CA -0.444 55.813 56.287 -0.051 0.000 0.923 247 K CB 1.268 33.749 32.500 -0.031 0.000 1.046 247 K HN 0.554 nan 8.250 nan 0.000 0.474 248 R N 2.560 123.014 120.500 -0.076 0.000 2.513 248 R HA 0.342 4.682 4.340 -0.000 0.000 0.301 248 R C -1.508 174.763 176.300 -0.048 0.000 0.968 248 R CA -0.602 55.444 56.100 -0.089 0.000 0.872 248 R CB 1.306 31.542 30.300 -0.107 0.000 1.177 248 R HN 0.323 nan 8.270 nan 0.000 0.444 249 V N 4.435 124.325 119.914 -0.040 0.000 2.357 249 V HA 0.265 4.385 4.120 -0.000 0.000 0.284 249 V C -0.435 175.655 176.094 -0.007 0.000 1.018 249 V CA -0.767 61.523 62.300 -0.017 0.000 0.841 249 V CB 1.547 33.364 31.823 -0.010 0.000 0.991 249 V HN 0.788 nan 8.190 nan 0.000 0.437 250 D N 3.675 124.074 120.400 -0.000 0.000 2.210 250 D HA 0.563 5.203 4.640 -0.000 0.000 0.249 250 D C -0.149 176.153 176.300 0.003 0.000 1.078 250 D CA 0.161 54.166 54.000 0.009 0.000 0.875 250 D CB 2.466 43.272 40.800 0.010 0.000 1.175 250 D HN 0.491 nan 8.370 nan 0.000 0.440 251 V N -1.123 118.794 119.914 0.004 0.000 3.160 251 V HA 0.462 4.582 4.120 -0.000 0.000 0.310 251 V C 0.158 176.241 176.094 -0.017 0.000 1.181 251 V CA -0.845 61.452 62.300 -0.004 0.000 1.047 251 V CB 2.460 34.285 31.823 0.003 0.000 1.068 251 V HN 0.333 nan 8.190 nan 0.000 0.441 252 M N 1.054 120.638 119.600 -0.026 0.000 3.049 252 M HA 0.248 4.728 4.480 -0.000 0.000 0.234 252 M C 1.096 177.370 176.300 -0.044 0.000 1.632 252 M CA 1.438 56.709 55.300 -0.049 0.000 1.259 252 M CB -0.310 32.256 32.600 -0.057 0.000 1.199 252 M HN 1.024 nan 8.290 nan 0.000 0.580 253 T N -1.340 113.198 114.554 -0.027 0.000 2.881 253 T HA 0.675 5.025 4.350 -0.000 0.000 0.278 253 T C 1.200 175.894 174.700 -0.009 0.000 0.982 253 T CA -0.098 61.991 62.100 -0.018 0.000 0.989 253 T CB 1.878 70.739 68.868 -0.011 0.000 1.058 253 T HN 0.197 nan 8.240 nan 0.000 0.529 254 A N 0.593 123.409 122.820 -0.007 0.000 1.877 254 A HA 0.074 4.394 4.320 -0.000 0.000 0.216 254 A C 2.355 179.936 177.584 -0.006 0.000 1.186 254 A CA 1.201 53.234 52.037 -0.006 0.000 0.620 254 A CB -1.186 17.805 19.000 -0.015 0.000 0.822 254 A HN 0.843 nan 8.150 nan 0.000 0.443 255 L N -0.743 120.475 121.223 -0.008 0.000 2.127 255 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 255 L C 2.609 179.476 176.870 -0.005 0.000 1.089 255 L CA 1.594 56.429 54.840 -0.009 0.000 0.757 255 L CB -0.476 41.578 42.059 -0.008 0.000 0.899 255 L HN 0.516 nan 8.230 nan 0.000 0.434 256 E N -0.477 119.721 120.200 -0.004 0.000 2.072 256 E HA -0.256 4.094 4.350 -0.000 0.000 0.191 256 E C 2.191 178.794 176.600 0.005 0.000 0.985 256 E CA 1.169 57.568 56.400 -0.002 0.000 0.801 256 E CB -0.050 29.647 29.700 -0.005 0.000 0.750 256 E HN 0.428 nan 8.360 nan 0.000 0.452 257 M N 0.899 120.505 119.600 0.010 0.000 2.132 257 M HA -0.193 4.287 4.480 -0.000 0.000 0.263 257 M C 2.289 178.607 176.300 0.031 0.000 1.065 257 M CA 1.502 56.818 55.300 0.027 0.000 1.122 257 M CB 0.038 32.659 32.600 0.034 0.000 1.365 257 M HN 0.001 nan 8.290 nan 0.000 0.411 258 E N 0.178 120.386 120.200 0.014 0.000 2.058 258 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 258 E C 1.791 178.389 176.600 -0.004 0.000 0.997 258 E CA 1.583 57.983 56.400 -0.001 0.000 0.801 258 E CB -0.148 29.543 29.700 -0.015 0.000 0.746 258 E HN 0.626 nan 8.360 nan 0.000 0.450 259 A N 1.358 124.176 122.820 -0.002 0.000 1.883 259 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 259 A C 2.456 180.042 177.584 0.003 0.000 1.186 259 A CA 2.182 54.217 52.037 -0.004 0.000 0.624 259 A CB -0.964 18.034 19.000 -0.004 0.000 0.822 259 A HN 0.450 nan 8.150 nan 0.000 0.444 260 A N -0.678 122.149 122.820 0.012 0.000 1.883 260 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 260 A C 2.266 179.870 177.584 0.034 0.000 1.186 260 A CA 1.939 53.988 52.037 0.020 0.000 0.624 260 A CB -1.059 17.954 19.000 0.023 0.000 0.822 260 A HN 0.422 nan 8.150 nan 0.000 0.444 261 V N 0.968 120.912 119.914 0.051 0.000 2.295 261 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 261 V C 2.276 178.385 176.094 0.024 0.000 1.049 261 V CA 2.203 64.550 62.300 0.079 0.000 1.024 261 V CB -0.917 30.963 31.823 0.096 0.000 0.648 261 V HN 0.565 nan 8.190 nan 0.000 0.447 262 N N 0.357 119.052 118.700 -0.010 0.000 2.244 262 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 262 N C 1.860 177.360 175.510 -0.015 0.000 1.016 262 N CA 1.424 54.458 53.050 -0.027 0.000 0.866 262 N CB -0.441 38.026 38.487 -0.035 0.000 0.980 262 N HN 0.490 nan 8.380 nan 0.000 0.430 263 A N 0.439 123.256 122.820 -0.005 0.000 1.978 263 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 263 A C 1.945 179.527 177.584 -0.002 0.000 1.170 263 A CA 2.183 54.217 52.037 -0.005 0.000 0.636 263 A CB -0.249 18.751 19.000 -0.000 0.000 0.810 263 A HN 0.430 nan 8.150 nan 0.000 0.448 264 S N -2.739 112.968 115.700 0.012 0.000 2.960 264 S HA 0.172 4.642 4.470 -0.000 0.000 0.256 264 S C 0.990 175.614 174.600 0.039 0.000 1.017 264 S CA 0.530 58.741 58.200 0.019 0.000 1.144 264 S CB -0.135 63.078 63.200 0.023 0.000 1.109 264 S HN 0.436 nan 8.310 nan 0.000 0.638 265 V N 2.135 122.073 119.914 0.040 0.000 2.594 265 V HA -0.112 4.008 4.120 -0.000 0.000 0.253 265 V C 2.149 178.280 176.094 0.061 0.000 1.069 265 V CA 2.148 64.488 62.300 0.067 0.000 1.082 265 V CB -0.565 31.254 31.823 -0.007 0.000 0.680 265 V HN 0.655 nan 8.190 nan 0.000 0.469 266 Q N -0.747 119.069 119.800 0.027 0.000 2.436 266 Q HA -0.131 4.209 4.340 -0.000 0.000 0.209 266 Q C 1.686 177.738 176.000 0.087 0.000 0.965 266 Q CA 1.035 56.863 55.803 0.042 0.000 0.910 266 Q CB 0.048 28.743 28.738 -0.071 0.000 0.980 266 Q HN 0.726 nan 8.270 nan 0.000 0.491 267 Q N -0.372 119.469 119.800 0.068 0.000 2.220 267 Q HA 0.075 4.415 4.340 -0.000 0.000 0.205 267 Q C -0.394 175.659 176.000 0.088 0.000 0.865 267 Q CA -0.023 55.830 55.803 0.083 0.000 0.960 267 Q CB 0.739 29.504 28.738 0.045 0.000 1.097 267 Q HN 0.136 nan 8.270 nan 0.000 0.493 268 Q N -0.171 119.689 119.800 0.101 0.000 2.226 268 Q HA 0.275 4.615 4.340 -0.000 0.000 0.256 268 Q C 0.306 176.367 176.000 0.102 0.000 0.962 268 Q CA -0.292 55.565 55.803 0.090 0.000 0.887 268 Q CB 1.026 29.834 28.738 0.117 0.000 1.282 268 Q HN 0.114 nan 8.270 nan 0.000 0.449 269 N N 0.413 119.143 118.700 0.050 0.000 2.336 269 N HA 0.148 4.888 4.740 -0.000 0.000 0.177 269 N C 0.138 175.678 175.510 0.050 0.000 1.018 269 N CA 0.760 53.845 53.050 0.058 0.000 0.878 269 N CB 0.879 39.329 38.487 -0.062 0.000 0.997 269 N HN 0.473 nan 8.380 nan 0.000 0.433 270 I N 0.158 120.721 120.570 -0.012 0.000 2.582 270 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 270 I C -1.459 174.733 176.117 0.125 0.000 1.066 270 I CA -0.871 60.461 61.300 0.054 0.000 1.053 270 I CB 2.570 40.498 38.000 -0.120 0.000 1.241 270 I HN -0.192 nan 8.210 nan 0.000 0.421 271 F N 7.240 127.224 119.950 0.058 0.000 2.493 271 F HA 0.642 5.169 4.527 -0.000 0.000 0.329 271 F C -1.016 174.822 175.800 0.063 0.000 1.126 271 F CA -0.518 57.508 58.000 0.044 0.000 0.937 271 F CB 1.133 40.155 39.000 0.037 0.000 1.146 271 F HN 0.188 nan 8.300 nan 0.000 0.442 272 I N 5.991 126.138 120.570 -0.705 0.000 2.405 272 I HA 0.302 4.472 4.170 -0.000 0.000 0.280 272 I C 0.367 176.165 176.117 -0.532 0.000 1.027 272 I CA -0.733 60.357 61.300 -0.350 0.000 1.161 272 I CB 1.468 39.395 38.000 -0.121 0.000 1.300 272 I HN 0.839 nan 8.210 nan 0.000 0.463 273 G N 4.064 112.761 108.800 -0.172 0.000 2.639 273 G HA2 0.157 4.117 3.960 -0.000 0.000 0.312 273 G HA3 0.157 4.117 3.960 -0.000 0.000 0.312 273 G C 0.432 175.396 174.900 0.108 0.000 0.911 273 G CA -0.242 44.891 45.100 0.055 0.000 1.410 273 G HN 0.806 nan 8.290 nan 0.000 0.469 274 C N 2.951 122.182 119.300 -0.115 0.000 2.906 274 C HA 0.628 5.088 4.460 -0.000 0.000 0.274 274 C C 1.751 176.593 174.990 -0.247 0.000 1.257 274 C CA 0.245 59.008 59.018 -0.425 0.000 1.695 274 C CB -1.411 25.936 27.740 -0.657 0.000 1.958 274 C HN 0.788 nan 8.230 nan 0.000 0.619 275 A N 0.836 123.609 122.820 -0.079 0.000 2.407 275 A HA 0.563 4.883 4.320 -0.000 0.000 0.248 275 A C 0.607 178.191 177.584 0.000 0.000 1.082 275 A CA 0.545 52.566 52.037 -0.028 0.000 0.785 275 A CB 0.205 19.214 19.000 0.015 0.000 1.020 275 A HN 0.969 nan 8.150 nan 0.000 0.489 276 A N 2.882 125.702 122.820 0.000 0.000 3.078 276 A HA 0.486 4.806 4.320 -0.000 0.000 0.279 276 A C 0.146 177.736 177.584 0.010 0.000 1.594 276 A CA -0.386 51.662 52.037 0.018 0.000 1.301 276 A CB -0.943 18.062 19.000 0.009 0.000 1.162 276 A HN 0.854 nan 8.150 nan 0.000 0.585 277 V N 1.921 121.848 119.914 0.021 0.000 2.493 277 V HA 0.207 4.327 4.120 -0.000 0.000 0.292 277 V C 1.238 177.332 176.094 -0.000 0.000 1.016 277 V CA 0.169 62.477 62.300 0.012 0.000 1.097 277 V CB -0.306 31.530 31.823 0.021 0.000 0.947 277 V HN 0.842 nan 8.190 nan 0.000 0.479 278 A N 4.194 127.012 122.820 -0.004 0.000 2.531 278 A HA 0.095 4.415 4.320 -0.000 0.000 0.236 278 A C 1.155 178.716 177.584 -0.038 0.000 1.062 278 A CA -0.171 51.867 52.037 0.002 0.000 0.760 278 A CB -0.008 19.004 19.000 0.021 0.000 0.995 278 A HN 0.893 nan 8.150 nan 0.000 0.501 279 D N 0.052 120.423 120.400 -0.047 0.000 2.194 279 D HA 0.034 4.674 4.640 -0.000 0.000 0.204 279 D C -0.259 175.726 176.300 -0.526 0.000 0.964 279 D CA 1.688 55.532 54.000 -0.261 0.000 0.846 279 D CB 0.030 40.702 40.800 -0.214 0.000 0.962 279 D HN 0.643 nan 8.370 nan 0.000 0.490 280 Y N -0.483 119.818 120.300 0.001 0.000 2.570 280 Y HA 0.410 4.960 4.550 -0.000 0.000 0.345 280 Y C 0.567 176.469 175.900 0.003 0.000 1.014 280 Y CA -1.195 56.905 58.100 0.001 0.000 1.063 280 Y CB 1.630 40.088 38.460 -0.002 0.000 1.272 280 Y HN -0.284 nan 8.280 nan 0.000 0.477 281 R N 0.666 121.264 120.500 0.163 0.000 2.888 281 R HA 0.945 5.284 4.340 -0.000 0.000 0.264 281 R C -1.325 175.031 176.300 0.094 0.000 1.045 281 R CA -1.308 54.850 56.100 0.097 0.000 0.962 281 R CB 1.422 31.753 30.300 0.053 0.000 1.210 281 R HN 0.681 nan 8.270 nan 0.000 0.479 282 A N 0.895 123.753 122.820 0.063 0.000 2.488 282 A HA 0.431 4.751 4.320 -0.000 0.000 0.249 282 A C 1.300 178.909 177.584 0.041 0.000 1.083 282 A CA 0.164 52.228 52.037 0.046 0.000 0.768 282 A CB 0.319 19.339 19.000 0.034 0.000 1.017 282 A HN 0.973 nan 8.150 nan 0.000 0.496 283 A N 2.611 125.453 122.820 0.036 0.000 1.917 283 A HA 0.069 4.389 4.320 -0.000 0.000 0.219 283 A C 1.203 178.801 177.584 0.022 0.000 1.182 283 A CA 2.133 54.188 52.037 0.031 0.000 0.633 283 A CB -0.361 18.653 19.000 0.023 0.000 0.819 283 A HN 0.781 nan 8.150 nan 0.000 0.448 284 T N -0.261 114.304 114.554 0.018 0.000 2.881 284 T HA 0.475 4.825 4.350 -0.000 0.000 0.291 284 T C -0.851 173.858 174.700 0.015 0.000 0.990 284 T CA -0.447 61.662 62.100 0.014 0.000 0.976 284 T CB 1.681 70.555 68.868 0.010 0.000 0.970 284 T HN -0.005 nan 8.240 nan 0.000 0.438 285 V N 3.403 123.326 119.914 0.016 0.000 2.427 285 V HA 0.485 4.605 4.120 -0.000 0.000 0.268 285 V C 0.902 177.004 176.094 0.014 0.000 1.046 285 V CA -0.834 61.477 62.300 0.018 0.000 0.970 285 V CB 0.499 32.333 31.823 0.019 0.000 1.001 285 V HN 1.077 nan 8.190 nan 0.000 0.476 286 A N 8.884 131.711 122.820 0.013 0.000 2.524 286 A HA 0.339 4.659 4.320 -0.000 0.000 0.250 286 A C -0.423 177.167 177.584 0.010 0.000 1.078 286 A CA -0.814 51.229 52.037 0.010 0.000 0.761 286 A CB 0.007 19.012 19.000 0.008 0.000 1.012 286 A HN 0.738 nan 8.150 nan 0.000 0.500 287 P HA -0.091 nan 4.420 nan 0.000 0.220 287 P C 0.176 177.480 177.300 0.008 0.000 1.148 287 P CA 1.292 64.397 63.100 0.007 0.000 0.803 287 P CB 0.327 32.030 31.700 0.005 0.000 0.782 288 E N -1.398 118.806 120.200 0.007 0.000 2.429 288 E HA 0.298 4.648 4.350 -0.000 0.000 0.276 288 E C -0.760 175.844 176.600 0.007 0.000 0.953 288 E CA -1.189 55.215 56.400 0.007 0.000 0.787 288 E CB 1.847 31.550 29.700 0.005 0.000 1.307 288 E HN -0.216 nan 8.360 nan 0.000 0.458 289 K N 1.774 122.178 120.400 0.007 0.000 2.569 289 K HA -0.060 4.260 4.320 -0.000 0.000 0.280 289 K C -0.263 176.338 176.600 0.002 0.000 0.984 289 K CA 0.374 56.664 56.287 0.006 0.000 1.064 289 K CB 0.177 32.680 32.500 0.005 0.000 0.866 289 K HN 0.318 nan 8.250 nan 0.000 0.492 299 E N 1.284 121.477 120.200 -0.011 0.000 2.700 299 E HA 0.809 5.159 4.350 -0.000 0.000 0.253 299 E C -0.954 175.638 176.600 -0.014 0.000 1.175 299 E CA -0.969 55.423 56.400 -0.013 0.000 1.010 299 E CB 1.280 30.972 29.700 -0.013 0.000 1.284 299 E HN 0.424 nan 8.360 nan 0.000 0.557 300 L N -0.292 120.921 121.223 -0.016 0.000 3.189 300 L HA 0.238 4.578 4.340 -0.000 0.000 0.244 300 L C -1.853 175.004 176.870 -0.021 0.000 0.980 300 L CA -0.197 54.633 54.840 -0.017 0.000 1.035 300 L CB 1.433 43.481 42.059 -0.018 0.000 1.625 300 L HN 0.558 nan 8.230 nan 0.000 0.447 301 T N 2.307 116.849 114.554 -0.020 0.000 2.881 301 T HA 0.809 5.159 4.350 -0.000 0.000 0.290 301 T C -0.341 174.344 174.700 -0.024 0.000 1.000 301 T CA -0.470 61.615 62.100 -0.025 0.000 0.978 301 T CB 1.299 70.152 68.868 -0.024 0.000 0.997 301 T HN 0.639 nan 8.240 nan 0.000 0.443 302 I N 2.300 122.852 120.570 -0.030 0.000 2.354 302 I HA 0.418 4.588 4.170 -0.000 0.000 0.292 302 I C 0.322 176.420 176.117 -0.031 0.000 0.989 302 I CA -0.949 60.335 61.300 -0.026 0.000 1.188 302 I CB 1.765 39.749 38.000 -0.027 0.000 1.342 302 I HN 0.483 nan 8.210 nan 0.000 0.457 303 K N 6.764 127.152 120.400 -0.020 0.000 2.234 303 K HA 0.553 4.873 4.320 -0.000 0.000 0.282 303 K C -0.687 175.910 176.600 -0.005 0.000 1.039 303 K CA -0.469 55.807 56.287 -0.018 0.000 0.928 303 K CB 0.852 33.347 32.500 -0.007 0.000 1.039 303 K HN 0.455 nan 8.250 nan 0.000 0.470 304 M N 2.541 122.135 119.600 -0.009 0.000 2.716 304 M HA 0.441 4.921 4.480 -0.000 0.000 0.307 304 M C -0.568 175.797 176.300 0.107 0.000 1.223 304 M CA -1.198 54.129 55.300 0.045 0.000 0.871 304 M CB 1.514 34.118 32.600 0.008 0.000 1.739 304 M HN 0.353 nan 8.290 nan 0.000 0.475 305 V N -1.029 118.998 119.914 0.188 0.000 2.876 305 V HA 0.617 4.737 4.120 -0.000 0.000 0.312 305 V C -0.511 175.724 176.094 0.235 0.000 1.085 305 V CA -1.139 61.274 62.300 0.189 0.000 0.945 305 V CB 1.940 33.815 31.823 0.088 0.000 1.017 305 V HN 0.882 nan 8.190 nan 0.000 0.428 306 K N 2.889 123.375 120.400 0.143 0.000 2.412 306 K HA 0.248 4.568 4.320 -0.000 0.000 0.281 306 K C 0.273 176.776 176.600 -0.161 0.000 1.027 306 K CA 0.280 56.434 56.287 -0.222 0.000 0.989 306 K CB 0.194 32.562 32.500 -0.219 0.000 0.935 306 K HN 0.914 nan 8.250 nan 0.000 0.475 307 N N 3.572 122.135 118.700 -0.227 0.000 2.483 307 N HA 0.211 4.951 4.740 -0.000 0.000 0.269 307 N C -2.408 173.033 175.510 -0.115 0.000 1.209 307 N CA -1.374 51.602 53.050 -0.123 0.000 0.969 307 N CB 0.554 38.979 38.487 -0.104 0.000 1.173 307 N HN 0.477 nan 8.380 nan 0.000 0.475 308 P HA -0.032 nan 4.420 nan 0.000 0.269 308 P C -1.156 176.107 177.300 -0.063 0.000 1.209 308 P CA 0.092 63.155 63.100 -0.062 0.000 0.776 308 P CB 0.607 32.280 31.700 -0.045 0.000 0.876 309 D N 2.559 122.923 120.400 -0.059 0.000 2.393 309 D HA 0.111 4.751 4.640 -0.000 0.000 0.232 309 D C 1.314 177.589 176.300 -0.041 0.000 1.192 309 D CA -0.335 53.637 54.000 -0.046 0.000 0.882 309 D CB 0.137 40.912 40.800 -0.043 0.000 1.038 309 D HN 0.200 nan 8.370 nan 0.000 0.499 310 I N 3.176 123.730 120.570 -0.026 0.000 2.142 310 I HA -0.225 3.945 4.170 -0.000 0.000 0.240 310 I C 2.411 178.469 176.117 -0.100 0.000 1.078 310 I CA 0.557 61.830 61.300 -0.045 0.000 1.343 310 I CB -0.131 37.878 38.000 0.014 0.000 1.046 310 I HN 0.304 nan 8.210 nan 0.000 0.405 311 V N 1.017 120.929 119.914 -0.004 0.000 2.490 311 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 311 V C 2.575 178.631 176.094 -0.063 0.000 1.061 311 V CA 2.035 64.333 62.300 -0.003 0.000 1.064 311 V CB -0.301 31.644 31.823 0.203 0.000 0.670 311 V HN 0.436 nan 8.190 nan 0.000 0.461 312 A N 0.027 122.825 122.820 -0.037 0.000 1.898 312 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 312 A C 2.388 179.930 177.584 -0.070 0.000 1.181 312 A CA 1.708 53.721 52.037 -0.040 0.000 0.620 312 A CB -1.416 17.568 19.000 -0.026 0.000 0.819 312 A HN 0.638 nan 8.150 nan 0.000 0.442 313 G N -0.358 108.389 108.800 -0.089 0.000 2.440 313 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 313 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 313 G C 1.526 176.346 174.900 -0.133 0.000 1.154 313 G CA 1.366 46.407 45.100 -0.098 0.000 0.767 313 G HN 0.317 nan 8.290 nan 0.000 0.552 314 V N 1.490 121.270 119.914 -0.224 0.000 2.295 314 V HA -0.118 4.002 4.120 -0.000 0.000 0.246 314 V C 3.269 179.274 176.094 -0.149 0.000 1.049 314 V CA 2.015 64.147 62.300 -0.280 0.000 1.024 314 V CB -0.815 30.621 31.823 -0.644 0.000 0.648 314 V HN 0.468 nan 8.190 nan 0.000 0.447 315 A N -0.553 122.201 122.820 -0.110 0.000 2.216 315 A HA 0.150 4.470 4.320 -0.000 0.000 0.214 315 A C 2.144 179.708 177.584 -0.033 0.000 1.160 315 A CA 1.451 53.458 52.037 -0.051 0.000 0.725 315 A CB -0.413 18.568 19.000 -0.032 0.000 0.784 315 A HN 0.569 nan 8.150 nan 0.000 0.472 316 A N -1.098 121.696 122.820 -0.042 0.000 2.195 316 A HA 0.452 4.772 4.320 -0.000 0.000 0.210 316 A C 0.648 178.220 177.584 -0.019 0.000 1.165 316 A CA -0.228 51.792 52.037 -0.027 0.000 0.806 316 A CB -0.227 18.754 19.000 -0.031 0.000 0.847 316 A HN 0.337 nan 8.150 nan 0.000 0.482 317 L N 0.365 121.573 121.223 -0.024 0.000 2.529 317 L HA 0.017 4.357 4.340 -0.000 0.000 0.287 317 L C 1.272 178.151 176.870 0.015 0.000 1.241 317 L CA 1.063 55.899 54.840 -0.007 0.000 0.857 317 L CB 0.342 42.398 42.059 -0.005 0.000 1.113 317 L HN 0.276 nan 8.230 nan 0.000 0.504 318 K N 0.444 120.860 120.400 0.026 0.000 2.350 318 K HA 0.155 4.475 4.320 -0.000 0.000 0.196 318 K C -0.493 176.143 176.600 0.060 0.000 1.084 318 K CA 0.227 56.534 56.287 0.034 0.000 0.967 318 K CB 0.405 32.920 32.500 0.025 0.000 0.950 318 K HN 0.666 nan 8.250 nan 0.000 0.512 319 D N 0.349 120.806 120.400 0.096 0.000 2.278 319 D HA 0.222 4.862 4.640 -0.000 0.000 0.245 319 D C -0.918 175.561 176.300 0.299 0.000 1.052 319 D CA -0.573 53.550 54.000 0.205 0.000 0.834 319 D CB 1.083 42.026 40.800 0.238 0.000 1.194 319 D HN 0.059 nan 8.370 nan 0.000 0.481 320 H N -0.128 118.958 119.070 0.026 0.000 2.692 320 H HA -0.217 4.339 4.556 -0.000 0.000 0.316 320 H C -0.230 175.122 175.328 0.040 0.000 1.176 320 H CA 0.434 56.505 56.048 0.037 0.000 1.142 320 H CB -1.230 28.551 29.762 0.032 0.000 1.475 320 H HN 0.338 nan 8.280 nan 0.000 0.423 321 R N 2.141 122.712 120.500 0.118 0.000 2.267 321 R HA 0.256 4.596 4.340 -0.000 0.000 0.319 321 R C -2.153 174.218 176.300 0.118 0.000 1.067 321 R CA -1.405 54.748 56.100 0.089 0.000 0.936 321 R CB 0.808 31.143 30.300 0.058 0.000 1.006 321 R HN 0.195 nan 8.270 nan 0.000 0.452 322 P HA 0.027 nan 4.420 nan 0.000 0.293 322 P C -1.281 176.165 177.300 0.243 0.000 1.304 322 P CA -0.502 62.719 63.100 0.202 0.000 0.767 322 P CB 0.401 32.222 31.700 0.201 0.000 1.247 323 Y N 0.247 120.665 120.300 0.196 0.000 2.465 323 Y HA 0.230 4.780 4.550 -0.000 0.000 0.331 323 Y C -0.409 175.597 175.900 0.177 0.000 1.102 323 Y CA 0.115 58.338 58.100 0.204 0.000 1.358 323 Y CB 0.145 38.787 38.460 0.303 0.000 1.213 323 Y HN -0.051 nan 8.280 nan 0.000 0.525 324 V N 7.682 127.457 119.914 -0.231 0.000 2.370 324 V HA 0.379 4.499 4.120 -0.000 0.000 0.283 324 V C -0.551 175.463 176.094 -0.132 0.000 1.023 324 V CA -0.885 61.388 62.300 -0.045 0.000 0.857 324 V CB 1.063 32.886 31.823 0.001 0.000 0.985 324 V HN 0.572 nan 8.190 nan 0.000 0.443 325 V N 3.944 123.894 119.914 0.061 0.000 2.513 325 V HA 0.913 5.033 4.120 -0.000 0.000 0.299 325 V C 0.657 176.848 176.094 0.162 0.000 1.035 325 V CA -0.114 62.222 62.300 0.060 0.000 0.889 325 V CB 1.725 33.605 31.823 0.094 0.000 0.988 325 V HN 0.967 nan 8.190 nan 0.000 0.440 326 G N 1.922 110.801 108.800 0.132 0.000 2.714 326 G HA2 0.791 4.751 3.960 -0.000 0.000 0.292 326 G HA3 0.791 4.751 3.960 -0.000 0.000 0.292 326 G C -1.815 173.200 174.900 0.193 0.000 1.308 326 G CA -0.473 44.763 45.100 0.227 0.000 0.964 326 G HN 0.332 nan 8.290 nan 0.000 0.484 327 F N -0.629 119.382 119.950 0.102 0.000 2.598 327 F HA 0.762 5.289 4.527 -0.000 0.000 0.327 327 F C 0.384 176.253 175.800 0.115 0.000 1.057 327 F CA -0.753 57.311 58.000 0.106 0.000 0.957 327 F CB 2.740 41.798 39.000 0.096 0.000 1.278 327 F HN 0.619 nan 8.300 nan 0.000 0.484 328 A N 1.318 124.314 122.820 0.294 0.000 2.457 328 A HA 0.759 5.079 4.320 -0.000 0.000 0.283 328 A C -1.278 176.450 177.584 0.240 0.000 1.166 328 A CA -0.551 51.623 52.037 0.228 0.000 0.740 328 A CB 0.374 19.487 19.000 0.189 0.000 1.181 328 A HN 0.886 nan 8.150 nan 0.000 0.446 329 A N 3.182 126.140 122.820 0.229 0.000 2.279 329 A HA 0.685 5.005 4.320 -0.000 0.000 0.306 329 A C -0.157 177.545 177.584 0.198 0.000 1.300 329 A CA -0.238 51.935 52.037 0.226 0.000 0.925 329 A CB 0.206 19.357 19.000 0.252 0.000 1.152 329 A HN 0.673 nan 8.150 nan 0.000 0.544 330 E N 1.320 121.633 120.200 0.188 0.000 2.343 330 E HA 0.396 4.746 4.350 -0.000 0.000 0.270 330 E C 0.295 176.992 176.600 0.162 0.000 0.895 330 E CA -0.212 56.309 56.400 0.202 0.000 0.767 330 E CB 1.715 31.571 29.700 0.261 0.000 1.248 330 E HN 0.604 nan 8.360 nan 0.000 0.440 331 T N -2.128 112.527 114.554 0.168 0.000 3.014 331 T HA 0.126 4.476 4.350 -0.000 0.000 0.250 331 T C 0.409 175.171 174.700 0.103 0.000 1.060 331 T CA 0.065 62.237 62.100 0.119 0.000 1.040 331 T CB -0.164 68.779 68.868 0.124 0.000 0.971 331 T HN 0.546 nan 8.240 nan 0.000 0.497 332 N N -0.169 118.614 118.700 0.137 0.000 2.591 332 N HA 0.380 5.120 4.740 -0.000 0.000 0.263 332 N C -1.227 174.253 175.510 -0.051 0.000 1.308 332 N CA -1.061 52.023 53.050 0.058 0.000 0.837 332 N CB 0.593 39.118 38.487 0.064 0.000 1.548 332 N HN -0.175 nan 8.380 nan 0.000 0.493 333 N N -0.334 118.253 118.700 -0.188 0.000 2.714 333 N HA -0.164 4.576 4.740 -0.000 0.000 0.252 333 N C 0.733 176.044 175.510 -0.331 0.000 1.014 333 N CA 0.715 53.525 53.050 -0.401 0.000 0.735 333 N CB -1.208 36.758 38.487 -0.869 0.000 0.924 333 N HN 0.489 nan 8.380 nan 0.000 0.540 334 V N 0.055 119.925 119.914 -0.074 0.000 2.231 334 V HA -0.302 3.818 4.120 -0.000 0.000 0.250 334 V C 2.296 178.409 176.094 0.031 0.000 1.058 334 V CA 2.270 64.602 62.300 0.054 0.000 1.022 334 V CB -0.265 31.618 31.823 0.100 0.000 0.640 334 V HN 0.472 nan 8.190 nan 0.000 0.445 335 E N -0.249 119.935 120.200 -0.026 0.000 2.021 335 E HA -0.285 4.065 4.350 -0.000 0.000 0.200 335 E C 2.260 178.664 176.600 -0.327 0.000 1.015 335 E CA 1.919 58.217 56.400 -0.171 0.000 0.824 335 E CB -0.155 29.455 29.700 -0.149 0.000 0.762 335 E HN 0.690 nan 8.360 nan 0.000 0.454 336 E N 0.143 120.187 120.200 -0.261 0.000 2.033 336 E HA -0.211 4.139 4.350 -0.000 0.000 0.199 336 E C 1.930 178.490 176.600 -0.068 0.000 1.011 336 E CA 1.588 57.852 56.400 -0.226 0.000 0.815 336 E CB -0.539 29.004 29.700 -0.261 0.000 0.755 336 E HN 0.454 nan 8.360 nan 0.000 0.451 337 Y N 0.328 120.580 120.300 -0.081 0.000 2.128 337 Y HA -0.293 4.257 4.550 -0.000 0.000 0.284 337 Y C 2.493 178.364 175.900 -0.048 0.000 1.154 337 Y CA 0.242 58.317 58.100 -0.042 0.000 1.149 337 Y CB -0.298 38.163 38.460 0.001 0.000 0.976 337 Y HN 0.115 nan 8.280 nan 0.000 0.505 338 A N 0.710 123.599 122.820 0.114 0.000 1.851 338 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 338 A C 2.126 179.686 177.584 -0.040 0.000 1.195 338 A CA 1.954 54.036 52.037 0.075 0.000 0.622 338 A CB -0.801 18.304 19.000 0.175 0.000 0.831 338 A HN 0.393 nan 8.150 nan 0.000 0.444 339 R N -0.662 119.669 120.500 -0.281 0.000 2.096 339 R HA -0.206 4.134 4.340 -0.000 0.000 0.240 339 R C 2.568 178.797 176.300 -0.118 0.000 1.139 339 R CA 1.968 57.882 56.100 -0.310 0.000 0.952 339 R CB -0.389 29.627 30.300 -0.473 0.000 0.854 339 R HN 0.721 nan 8.270 nan 0.000 0.436 340 Q N 0.128 119.889 119.800 -0.066 0.000 2.084 340 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 340 Q C 2.087 178.088 176.000 0.003 0.000 0.978 340 Q CA 1.322 57.116 55.803 -0.015 0.000 0.844 340 Q CB -0.092 28.666 28.738 0.033 0.000 0.898 340 Q HN 0.250 nan 8.270 nan 0.000 0.426 341 K N 0.844 121.257 120.400 0.021 0.000 2.097 341 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 341 K C 2.188 178.809 176.600 0.034 0.000 1.050 341 K CA 0.841 57.146 56.287 0.030 0.000 0.938 341 K CB 0.020 32.550 32.500 0.051 0.000 0.718 341 K HN 0.015 nan 8.250 nan 0.000 0.442 342 R N 0.778 121.301 120.500 0.039 0.000 2.075 342 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 342 R C 2.149 178.466 176.300 0.030 0.000 1.126 342 R CA 1.373 57.503 56.100 0.049 0.000 0.963 342 R CB -0.219 30.127 30.300 0.077 0.000 0.858 342 R HN 0.195 nan 8.270 nan 0.000 0.435 343 I N 0.449 121.027 120.570 0.013 0.000 2.163 343 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 343 I C 2.596 178.718 176.117 0.007 0.000 1.081 343 I CA 1.279 62.583 61.300 0.007 0.000 1.353 343 I CB -0.337 37.658 38.000 -0.008 0.000 1.054 343 I HN 0.161 nan 8.210 nan 0.000 0.407 344 R N 1.186 121.689 120.500 0.005 0.000 2.083 344 R HA -0.166 4.174 4.340 -0.000 0.000 0.237 344 R C 2.034 178.336 176.300 0.004 0.000 1.137 344 R CA 1.345 57.447 56.100 0.003 0.000 0.951 344 R CB -0.365 29.936 30.300 0.001 0.000 0.851 344 R HN 0.387 nan 8.270 nan 0.000 0.434 345 K N 0.215 120.621 120.400 0.009 0.000 2.487 345 K HA 0.006 4.326 4.320 -0.000 0.000 0.192 345 K C 0.209 176.812 176.600 0.005 0.000 1.027 345 K CA 0.053 56.345 56.287 0.008 0.000 1.054 345 K CB -0.141 32.370 32.500 0.018 0.000 0.824 345 K HN 0.297 nan 8.250 nan 0.000 0.510 346 N N 1.134 119.839 118.700 0.008 0.000 2.758 346 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 346 N C -0.973 174.537 175.510 0.001 0.000 1.076 346 N CA -0.256 52.798 53.050 0.007 0.000 0.696 346 N CB -0.890 37.598 38.487 0.002 0.000 0.979 346 N HN 0.119 nan 8.380 nan 0.000 0.550 347 L N -0.125 121.102 121.223 0.007 0.000 2.399 347 L HA 0.243 4.583 4.340 -0.000 0.000 0.266 347 L C 1.450 178.299 176.870 -0.035 0.000 1.114 347 L CA -0.755 54.077 54.840 -0.012 0.000 0.804 347 L CB 0.613 42.685 42.059 0.022 0.000 1.146 347 L HN 0.093 nan 8.230 nan 0.000 0.451 348 D N 0.866 121.175 120.400 -0.153 0.000 2.162 348 D HA 0.049 4.689 4.640 -0.000 0.000 0.203 348 D C 0.062 176.349 176.300 -0.022 0.000 0.967 348 D CA 1.430 55.324 54.000 -0.177 0.000 0.840 348 D CB 0.553 40.951 40.800 -0.671 0.000 0.972 348 D HN 0.156 nan 8.370 nan 0.000 0.482 349 L N 0.235 121.417 121.223 -0.068 0.000 2.445 349 L HA 0.508 4.848 4.340 -0.000 0.000 0.262 349 L C -1.618 175.289 176.870 0.062 0.000 0.974 349 L CA -0.627 54.270 54.840 0.095 0.000 0.822 349 L CB 2.892 45.025 42.059 0.124 0.000 1.339 349 L HN -0.211 nan 8.230 nan 0.000 0.409 350 I N 3.127 123.758 120.570 0.102 0.000 2.730 350 I HA 0.562 4.732 4.170 -0.000 0.000 0.298 350 I C -1.330 174.761 176.117 -0.044 0.000 1.089 350 I CA -0.418 60.908 61.300 0.043 0.000 1.041 350 I CB 1.846 39.917 38.000 0.119 0.000 1.235 350 I HN 0.714 nan 8.210 nan 0.000 0.423 351 C N 6.624 125.768 119.300 -0.260 0.000 2.293 351 C HA 0.767 5.227 4.460 -0.000 0.000 0.323 351 C C 0.471 175.351 174.990 -0.183 0.000 1.240 351 C CA -0.733 58.049 59.018 -0.394 0.000 1.497 351 C CB 0.034 27.159 27.740 -1.025 0.000 2.171 351 C HN 0.737 nan 8.230 nan 0.000 0.465 352 A N 4.304 127.123 122.820 -0.001 0.000 2.309 352 A HA 0.748 5.067 4.320 -0.000 0.000 0.298 352 A C -0.100 177.565 177.584 0.135 0.000 1.165 352 A CA -0.448 51.669 52.037 0.132 0.000 0.821 352 A CB 0.335 19.483 19.000 0.246 0.000 1.102 352 A HN 0.993 nan 8.150 nan 0.000 0.500 353 N N 1.928 120.729 118.700 0.168 0.000 2.336 353 N HA 0.256 4.996 4.740 -0.000 0.000 0.290 353 N C -1.770 173.806 175.510 0.110 0.000 1.058 353 N CA -0.777 52.357 53.050 0.140 0.000 0.865 353 N CB 2.004 40.587 38.487 0.160 0.000 1.581 353 N HN 0.522 nan 8.380 nan 0.000 0.480 354 D N 2.118 122.560 120.400 0.069 0.000 2.383 354 D HA 0.042 4.682 4.640 -0.000 0.000 0.252 354 D C 0.787 177.062 176.300 -0.041 0.000 1.166 354 D CA -0.286 53.736 54.000 0.037 0.000 0.879 354 D CB 1.681 42.497 40.800 0.026 0.000 1.164 354 D HN 0.474 nan 8.370 nan 0.000 0.462 355 V N 1.508 121.379 119.914 -0.072 0.000 3.176 355 V HA 0.133 4.253 4.120 -0.000 0.000 0.332 355 V C 1.332 177.251 176.094 -0.291 0.000 1.414 355 V CA 0.440 62.552 62.300 -0.314 0.000 1.133 355 V CB -0.335 31.299 31.823 -0.315 0.000 1.088 355 V HN 0.492 nan 8.190 nan 0.000 0.473 356 S N -0.570 115.065 115.700 -0.108 0.000 2.562 356 S HA 0.217 4.687 4.470 -0.000 0.000 0.221 356 S C 0.685 175.246 174.600 -0.065 0.000 0.975 356 S CA 0.031 58.206 58.200 -0.042 0.000 0.918 356 S CB -0.319 62.887 63.200 0.010 0.000 0.772 356 S HN 0.766 nan 8.310 nan 0.000 0.531 357 Q N 1.159 120.888 119.800 -0.118 0.000 2.345 357 Q HA 0.366 4.706 4.340 -0.000 0.000 0.268 357 Q C -2.078 173.848 176.000 -0.124 0.000 1.054 357 Q CA -2.470 53.279 55.803 -0.090 0.000 0.835 357 Q CB 2.054 30.756 28.738 -0.061 0.000 1.339 357 Q HN 0.094 nan 8.270 nan 0.000 0.447 358 P HA -0.114 nan 4.420 nan 0.000 0.229 358 P C 0.877 178.145 177.300 -0.052 0.000 1.160 358 P CA 1.120 64.185 63.100 -0.058 0.000 0.777 358 P CB 0.216 31.901 31.700 -0.025 0.000 0.814 359 T N -3.323 111.200 114.554 -0.051 0.000 3.107 359 T HA 0.133 4.483 4.350 -0.000 0.000 0.249 359 T C 0.641 175.316 174.700 -0.043 0.000 1.096 359 T CA -0.262 61.816 62.100 -0.036 0.000 1.012 359 T CB -0.406 68.447 68.868 -0.025 0.000 0.977 359 T HN 0.400 nan 8.240 nan 0.000 0.527 360 Q N -1.534 118.221 119.800 -0.075 0.000 2.647 360 Q HA 0.553 4.893 4.340 -0.000 0.000 0.283 360 Q C 0.038 175.947 176.000 -0.151 0.000 0.943 360 Q CA -0.893 54.865 55.803 -0.075 0.000 0.813 360 Q CB 0.925 29.636 28.738 -0.046 0.000 1.477 360 Q HN 0.366 nan 8.270 nan 0.000 0.393 361 G N 0.970 109.704 108.800 -0.111 0.000 2.715 361 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.221 361 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.221 361 G C -0.725 174.126 174.900 -0.082 0.000 1.204 361 G CA -0.313 44.685 45.100 -0.170 0.000 1.063 361 G HN 1.090 nan 8.290 nan 0.000 0.586 362 F N 0.855 120.820 119.950 0.025 0.000 2.370 362 F HA 0.696 5.223 4.527 -0.000 0.000 0.324 362 F C 1.015 176.805 175.800 -0.017 0.000 1.116 362 F CA -0.306 57.700 58.000 0.011 0.000 1.123 362 F CB 0.557 39.581 39.000 0.040 0.000 1.238 362 F HN 0.535 nan 8.300 nan 0.000 0.536 363 N N 0.440 119.301 118.700 0.268 0.000 2.740 363 N HA -0.230 4.510 4.740 -0.000 0.000 0.248 363 N C -0.691 174.867 175.510 0.079 0.000 1.062 363 N CA 1.053 54.190 53.050 0.145 0.000 0.704 363 N CB -1.127 37.458 38.487 0.163 0.000 0.968 363 N HN 0.801 nan 8.380 nan 0.000 0.547 364 S N -1.211 114.520 115.700 0.052 0.000 2.550 364 S HA 0.428 4.898 4.470 -0.000 0.000 0.270 364 S C -0.056 174.554 174.600 0.016 0.000 1.145 364 S CA -0.660 57.552 58.200 0.019 0.000 0.852 364 S CB 1.384 64.581 63.200 -0.004 0.000 1.119 364 S HN 0.001 nan 8.310 nan 0.000 0.465 365 D N 1.490 121.896 120.400 0.009 0.000 2.355 365 D HA 0.202 4.842 4.640 -0.000 0.000 0.218 365 D C -0.091 176.218 176.300 0.014 0.000 1.004 365 D CA 0.681 54.688 54.000 0.010 0.000 0.880 365 D CB 0.026 40.830 40.800 0.007 0.000 0.911 365 D HN 0.440 nan 8.370 nan 0.000 0.528 366 N N 0.803 119.510 118.700 0.010 0.000 2.362 366 N HA 0.413 5.153 4.740 -0.000 0.000 0.299 366 N C -0.761 174.757 175.510 0.013 0.000 1.170 366 N CA -0.475 52.581 53.050 0.012 0.000 0.825 366 N CB 2.122 40.611 38.487 0.004 0.000 1.299 366 N HN -0.108 nan 8.380 nan 0.000 0.502 367 N N -0.954 117.760 118.700 0.023 0.000 3.127 367 N HA 0.646 5.386 4.740 -0.000 0.000 0.239 367 N C -2.147 173.385 175.510 0.037 0.000 1.407 367 N CA -0.498 52.572 53.050 0.033 0.000 0.891 367 N CB 1.875 40.401 38.487 0.064 0.000 1.447 367 N HN 0.650 nan 8.380 nan 0.000 0.507 368 A N 1.103 123.948 122.820 0.042 0.000 2.475 368 A HA 0.844 5.164 4.320 -0.000 0.000 0.301 368 A C -1.679 175.937 177.584 0.052 0.000 1.059 368 A CA -0.433 51.624 52.037 0.033 0.000 0.710 368 A CB 0.961 19.972 19.000 0.017 0.000 1.288 368 A HN 0.474 nan 8.150 nan 0.000 0.408 369 L N 1.294 122.538 121.223 0.035 0.000 2.422 369 L HA 0.493 4.833 4.340 -0.000 0.000 0.264 369 L C -0.583 176.294 176.870 0.011 0.000 0.984 369 L CA -0.481 54.377 54.840 0.031 0.000 0.819 369 L CB 2.549 44.612 42.059 0.007 0.000 1.330 369 L HN 0.945 nan 8.230 nan 0.000 0.410 370 H N 3.380 122.366 119.070 -0.140 0.000 2.638 370 H HA 0.565 5.121 4.556 -0.000 0.000 0.317 370 H C -1.183 173.812 175.328 -0.555 0.000 1.006 370 H CA -0.802 55.061 56.048 -0.308 0.000 1.222 370 H CB 1.067 30.687 29.762 -0.237 0.000 1.419 370 H HN 0.405 nan 8.280 nan 0.000 0.489 371 L N 5.442 126.529 121.223 -0.226 0.000 2.334 371 L HA 0.388 4.728 4.340 -0.000 0.000 0.277 371 L C -0.915 175.662 176.870 -0.488 0.000 1.075 371 L CA -0.563 54.139 54.840 -0.229 0.000 0.804 371 L CB 0.984 43.093 42.059 0.084 0.000 1.174 371 L HN 0.548 nan 8.230 nan 0.000 0.438 372 F N 0.966 121.019 119.950 0.172 0.000 2.539 372 F HA 0.508 5.035 4.527 -0.000 0.000 0.318 372 F C -0.236 175.689 175.800 0.207 0.000 1.135 372 F CA -0.602 57.417 58.000 0.032 0.000 0.915 372 F CB 1.565 40.511 39.000 -0.091 0.000 1.176 372 F HN 0.567 nan 8.300 nan 0.000 0.440 373 W N 1.808 123.218 121.300 0.183 0.000 3.165 373 W HA 0.506 5.166 4.660 -0.000 0.000 0.351 373 W C 0.710 177.297 176.519 0.113 0.000 1.164 373 W CA -0.925 56.497 57.345 0.128 0.000 1.074 373 W CB 0.655 30.190 29.460 0.126 0.000 1.499 373 W HN 0.572 nan 8.180 nan 0.000 0.600 374 Q N -0.158 119.835 119.800 0.322 0.000 2.135 374 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 374 Q C 0.423 176.442 176.000 0.030 0.000 0.981 374 Q CA 2.299 58.193 55.803 0.151 0.000 0.856 374 Q CB -0.180 28.671 28.738 0.188 0.000 0.902 374 Q HN 0.600 nan 8.270 nan 0.000 0.425 375 D N -1.006 119.415 120.400 0.033 0.000 2.501 375 D HA 0.268 4.908 4.640 -0.000 0.000 0.224 375 D C 0.106 176.229 176.300 -0.296 0.000 1.202 375 D CA 0.500 54.476 54.000 -0.039 0.000 0.829 375 D CB 1.321 42.225 40.800 0.173 0.000 1.023 375 D HN 0.306 nan 8.370 nan 0.000 0.499 376 G N 1.323 109.499 108.800 -1.040 0.000 2.430 376 G HA2 0.401 4.361 3.960 -0.000 0.000 0.300 376 G HA3 0.401 4.361 3.960 -0.000 0.000 0.300 376 G C -2.221 171.584 174.900 -1.824 0.000 1.330 376 G CA -0.767 43.587 45.100 -1.244 0.000 0.813 376 G HN 0.127 nan 8.290 nan 0.000 0.487 377 D N -1.434 118.246 120.400 -1.200 0.000 2.655 377 D HA 0.627 5.267 4.640 -0.000 0.000 0.229 377 D C -0.952 175.269 176.300 -0.133 0.000 1.229 377 D CA -0.745 52.903 54.000 -0.586 0.000 0.807 377 D CB 2.386 43.179 40.800 -0.012 0.000 1.514 377 D HN 0.519 nan 8.370 nan 0.000 0.444 378 K N 1.738 122.201 120.400 0.105 0.000 2.535 378 K HA 0.512 4.832 4.320 -0.000 0.000 0.251 378 K C -1.683 174.859 176.600 -0.096 0.000 0.942 378 K CA -0.937 55.406 56.287 0.093 0.000 0.798 378 K CB 2.256 34.919 32.500 0.271 0.000 1.267 378 K HN 0.401 nan 8.250 nan 0.000 0.434 379 V N 4.454 124.218 119.914 -0.249 0.000 2.546 379 V HA 0.318 4.438 4.120 -0.000 0.000 0.284 379 V C -0.508 175.504 176.094 -0.137 0.000 1.050 379 V CA -0.690 61.412 62.300 -0.330 0.000 0.981 379 V CB 1.110 32.705 31.823 -0.380 0.000 0.990 379 V HN 0.565 nan 8.190 nan 0.000 0.474 380 L N 7.721 128.885 121.223 -0.098 0.000 2.353 380 L HA 0.533 4.873 4.340 -0.000 0.000 0.270 380 L C -2.333 174.515 176.870 -0.037 0.000 1.003 380 L CA -1.833 52.980 54.840 -0.045 0.000 0.862 380 L CB 1.406 43.453 42.059 -0.021 0.000 1.221 380 L HN 0.441 nan 8.230 nan 0.000 0.430 381 P HA -0.018 nan 4.420 nan 0.000 0.267 381 P C -0.256 177.039 177.300 -0.009 0.000 1.201 381 P CA -0.520 62.565 63.100 -0.025 0.000 0.775 381 P CB 0.403 32.089 31.700 -0.023 0.000 0.854 382 L N 2.514 123.734 121.223 -0.005 0.000 2.628 382 L HA 0.025 4.365 4.340 -0.000 0.000 0.292 382 L C 0.358 177.231 176.870 0.004 0.000 1.250 382 L CA 1.511 56.352 54.840 0.002 0.000 0.892 382 L CB -0.841 41.217 42.059 -0.001 0.000 1.138 382 L HN 0.463 nan 8.230 nan 0.000 0.502 383 E N 2.801 123.008 120.200 0.011 0.000 2.422 383 E HA 0.394 4.744 4.350 -0.000 0.000 0.280 383 E C -1.174 175.437 176.600 0.018 0.000 1.091 383 E CA -0.747 55.661 56.400 0.013 0.000 0.849 383 E CB 0.927 30.635 29.700 0.015 0.000 1.353 383 E HN 0.558 nan 8.360 nan 0.000 0.449 384 R N 1.682 122.193 120.500 0.017 0.000 2.491 384 R HA 0.174 4.514 4.340 -0.000 0.000 0.283 384 R C 0.760 177.077 176.300 0.029 0.000 1.072 384 R CA 0.198 56.310 56.100 0.020 0.000 1.048 384 R CB 0.513 30.823 30.300 0.017 0.000 0.983 384 R HN 0.492 nan 8.270 nan 0.000 0.450 385 K N 2.083 122.503 120.400 0.033 0.000 2.103 385 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 385 K C 1.523 178.152 176.600 0.048 0.000 1.048 385 K CA 1.725 58.040 56.287 0.046 0.000 0.930 385 K CB 0.073 32.601 32.500 0.046 0.000 0.716 385 K HN 0.505 nan 8.250 nan 0.000 0.444 386 E N 0.792 121.016 120.200 0.040 0.000 2.070 386 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 386 E C 1.786 178.408 176.600 0.037 0.000 1.004 386 E CA 1.070 57.494 56.400 0.040 0.000 0.805 386 E CB -0.125 29.595 29.700 0.033 0.000 0.744 386 E HN 0.111 nan 8.360 nan 0.000 0.451 387 L N 0.130 121.371 121.223 0.031 0.000 2.044 387 L HA -0.034 4.306 4.340 -0.000 0.000 0.205 387 L C 2.066 178.954 176.870 0.031 0.000 1.075 387 L CA 1.412 56.267 54.840 0.026 0.000 0.747 387 L CB -0.569 41.502 42.059 0.020 0.000 0.903 387 L HN 0.228 nan 8.230 nan 0.000 0.435 388 L N -0.527 120.718 121.223 0.037 0.000 2.089 388 L HA -0.236 4.104 4.340 -0.000 0.000 0.213 388 L C 2.289 179.193 176.870 0.057 0.000 1.079 388 L CA 1.802 56.669 54.840 0.046 0.000 0.758 388 L CB -1.071 41.023 42.059 0.058 0.000 0.891 388 L HN 0.540 nan 8.230 nan 0.000 0.433 389 G N -1.292 107.545 108.800 0.062 0.000 2.446 389 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 389 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 389 G C 1.389 176.316 174.900 0.046 0.000 1.168 389 G CA 0.614 45.755 45.100 0.068 0.000 0.771 389 G HN 0.451 nan 8.290 nan 0.000 0.551 390 Q N -0.752 119.067 119.800 0.032 0.000 2.016 390 Q HA -0.031 4.309 4.340 -0.000 0.000 0.200 390 Q C 2.645 178.652 176.000 0.012 0.000 0.978 390 Q CA 0.835 56.648 55.803 0.018 0.000 0.833 390 Q CB -0.279 28.468 28.738 0.015 0.000 0.895 390 Q HN 0.290 nan 8.270 nan 0.000 0.427 391 L N 0.547 121.778 121.223 0.014 0.000 2.043 391 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 391 L C 2.253 179.125 176.870 0.003 0.000 1.075 391 L CA 1.458 56.301 54.840 0.007 0.000 0.752 391 L CB -1.160 40.904 42.059 0.009 0.000 0.891 391 L HN 0.290 nan 8.230 nan 0.000 0.432 392 L N -0.951 120.283 121.223 0.017 0.000 2.017 392 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 392 L C 2.379 179.251 176.870 0.002 0.000 1.073 392 L CA 1.549 56.398 54.840 0.015 0.000 0.745 392 L CB -0.803 41.288 42.059 0.054 0.000 0.894 392 L HN 0.253 nan 8.230 nan 0.000 0.432 393 L N -0.205 121.022 121.223 0.007 0.000 2.043 393 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 393 L C 2.073 178.923 176.870 -0.033 0.000 1.075 393 L CA 2.020 56.852 54.840 -0.013 0.000 0.752 393 L CB -1.146 40.904 42.059 -0.014 0.000 0.891 393 L HN 0.349 nan 8.230 nan 0.000 0.432 394 D N -0.391 119.991 120.400 -0.029 0.000 2.104 394 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 394 D C 2.083 178.346 176.300 -0.061 0.000 0.994 394 D CA 1.416 55.393 54.000 -0.038 0.000 0.830 394 D CB -0.040 40.743 40.800 -0.028 0.000 0.959 394 D HN 0.452 nan 8.370 nan 0.000 0.452 395 E N 0.537 120.698 120.200 -0.064 0.000 2.051 395 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 395 E C 2.582 179.104 176.600 -0.130 0.000 0.991 395 E CA 0.255 56.589 56.400 -0.109 0.000 0.799 395 E CB -0.389 29.257 29.700 -0.090 0.000 0.748 395 E HN 0.397 nan 8.360 nan 0.000 0.449 396 I N 0.751 121.278 120.570 -0.072 0.000 2.118 396 I HA -0.283 3.887 4.170 -0.000 0.000 0.241 396 I C 2.498 178.544 176.117 -0.118 0.000 1.070 396 I CA 1.031 62.304 61.300 -0.044 0.000 1.327 396 I CB -0.396 37.607 38.000 0.005 0.000 1.034 396 I HN -0.058 nan 8.210 nan 0.000 0.405 397 V N 0.441 120.296 119.914 -0.099 0.000 2.332 397 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 397 V C 2.490 178.545 176.094 -0.065 0.000 1.055 397 V CA 2.509 64.763 62.300 -0.075 0.000 1.038 397 V CB -0.909 30.880 31.823 -0.055 0.000 0.651 397 V HN 0.499 nan 8.190 nan 0.000 0.450 398 T N -0.313 114.177 114.554 -0.105 0.000 2.652 398 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 398 T C 2.132 176.712 174.700 -0.200 0.000 1.039 398 T CA 1.281 63.303 62.100 -0.129 0.000 1.153 398 T CB -0.265 68.519 68.868 -0.140 0.000 0.863 398 T HN 0.275 nan 8.240 nan 0.000 0.428 399 R N 0.283 120.609 120.500 -0.289 0.000 2.091 399 R HA -0.069 4.271 4.340 -0.000 0.000 0.238 399 R C 2.166 178.219 176.300 -0.411 0.000 1.136 399 R CA 1.261 57.132 56.100 -0.381 0.000 0.959 399 R CB -1.151 28.927 30.300 -0.371 0.000 0.856 399 R HN 0.541 nan 8.270 nan 0.000 0.437 400 Y N 2.486 122.379 120.300 -0.678 0.000 2.128 400 Y HA -0.225 4.325 4.550 -0.000 0.000 0.284 400 Y C 1.734 177.417 175.900 -0.363 0.000 1.154 400 Y CA 1.721 59.353 58.100 -0.779 0.000 1.149 400 Y CB -0.229 37.861 38.460 -0.618 0.000 0.976 400 Y HN 0.030 nan 8.280 nan 0.000 0.505 401 D N 0.123 120.370 120.400 -0.255 0.000 2.084 401 D HA -0.231 4.409 4.640 -0.000 0.000 0.194 401 D C 2.093 178.257 176.300 -0.227 0.000 0.990 401 D CA 1.726 55.579 54.000 -0.245 0.000 0.826 401 D CB -0.616 40.123 40.800 -0.101 0.000 0.971 401 D HN 0.637 nan 8.370 nan 0.000 0.453 402 E N 1.170 121.262 120.200 -0.179 0.000 2.097 402 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 402 E C 1.994 178.525 176.600 -0.115 0.000 1.000 402 E CA 1.302 57.627 56.400 -0.125 0.000 0.804 402 E CB 0.035 29.668 29.700 -0.111 0.000 0.740 402 E HN 0.104 nan 8.360 nan 0.000 0.454 403 K N 0.090 120.398 120.400 -0.153 0.000 2.097 403 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 403 K C 1.127 177.655 176.600 -0.121 0.000 1.050 403 K CA 1.269 57.507 56.287 -0.081 0.000 0.938 403 K CB 0.012 32.512 32.500 -0.001 0.000 0.718 403 K HN 0.128 nan 8.250 nan 0.000 0.442 404 N N 1.426 119.980 118.700 -0.244 0.000 2.471 404 N HA -0.023 4.717 4.740 -0.000 0.000 0.205 404 N C 0.039 175.463 175.510 -0.143 0.000 1.251 404 N CA 0.421 53.336 53.050 -0.226 0.000 0.843 404 N CB 0.187 38.446 38.487 -0.381 0.000 1.044 404 N HN 0.099 nan 8.380 nan 0.000 0.461 405 R N 0.000 120.438 120.500 -0.104 0.000 2.786 405 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 405 R CA 0.000 56.059 56.100 -0.068 0.000 0.921 405 R CB 0.000 30.263 30.300 -0.061 0.000 0.687 405 R HN 0.000 nan 8.270 nan 0.000 0.535