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 2vv4_1_A DATA FIRST_RESID 205 DATA SEQUENCE NPESADLRAL AKHLYDSYIK SFPLTKAKAR AILTGXXTDK SPFVIYDMNS DATA SEQUENCE LMMGEDXXXX XXXXXXXXXX XEVAIRIFQG CQFRSVEAVQ EITEYAKSIP DATA SEQUENCE GFVNLDLNDQ VTLLKYGVHE IIYTMLASLM NKDGVLISEG QGFMTREFLK DATA SEQUENCE SLRKPFGDFM EPKFEFAVKF NALELDDSDL AIFIAVIILS GDRPGLLNVK DATA SEQUENCE PIEDIQDNLL QALELQLKLN HPESSQLFAK LLQKMTDLRQ IVTEHVQLLQ DATA SEQUENCE VIKKTETDMS LHPLLQEIYK D 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 205 N HA 0.000 nan 4.740 nan 0.000 0.220 205 N C 0.000 175.509 175.510 -0.002 0.000 1.280 205 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 205 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 206 P HA -0.062 nan 4.420 nan 0.000 0.218 206 P C 1.093 178.394 177.300 0.001 0.000 1.149 206 P CA 1.113 64.213 63.100 0.000 0.000 0.817 206 P CB 0.677 32.377 31.700 0.000 0.000 0.785 207 E N -0.210 119.990 120.200 -0.001 0.000 2.015 207 E HA -0.117 4.237 4.350 0.006 0.000 0.191 207 E C 2.130 178.730 176.600 -0.001 0.000 0.991 207 E CA 1.788 58.188 56.400 -0.001 0.000 0.802 207 E CB -0.803 28.896 29.700 -0.002 0.000 0.759 207 E HN 0.254 nan 8.360 nan 0.000 0.447 208 S N 0.628 116.325 115.700 -0.005 0.000 2.442 208 S HA -0.049 4.425 4.470 0.006 0.000 0.236 208 S C 2.082 176.681 174.600 -0.001 0.000 1.007 208 S CA 1.070 59.265 58.200 -0.007 0.000 0.965 208 S CB -0.136 63.057 63.200 -0.013 0.000 0.773 208 S HN 0.266 nan 8.310 nan 0.000 0.504 209 A N 1.914 124.735 122.820 0.002 0.000 1.968 209 A HA -0.024 4.300 4.320 0.006 0.000 0.217 209 A C 1.974 179.564 177.584 0.011 0.000 1.169 209 A CA 1.257 53.298 52.037 0.006 0.000 0.638 209 A CB -0.492 18.511 19.000 0.005 0.000 0.812 209 A HN 0.455 nan 8.150 nan 0.000 0.446 210 D N 0.001 120.406 120.400 0.009 0.000 2.183 210 D HA -0.036 4.607 4.640 0.006 0.000 0.203 210 D C 1.938 178.249 176.300 0.019 0.000 0.969 210 D CA 0.762 54.769 54.000 0.012 0.000 0.842 210 D CB -0.084 40.721 40.800 0.007 0.000 0.957 210 D HN 0.441 nan 8.370 nan 0.000 0.484 211 L N 0.588 121.821 121.223 0.017 0.000 2.093 211 L HA -0.100 4.243 4.340 0.006 0.000 0.208 211 L C 2.492 179.382 176.870 0.033 0.000 1.085 211 L CA 0.743 55.597 54.840 0.023 0.000 0.755 211 L CB -0.194 41.870 42.059 0.009 0.000 0.904 211 L HN -0.116 nan 8.230 nan 0.000 0.435 212 R N 0.389 120.904 120.500 0.026 0.000 2.092 212 R HA -0.060 4.284 4.340 0.006 0.000 0.231 212 R C 2.308 178.642 176.300 0.057 0.000 1.119 212 R CA 1.384 57.504 56.100 0.034 0.000 0.970 212 R CB -1.037 29.276 30.300 0.022 0.000 0.864 212 R HN 0.334 nan 8.270 nan 0.000 0.440 213 A N 1.287 124.138 122.820 0.052 0.000 1.902 213 A HA -0.143 4.180 4.320 0.006 0.000 0.217 213 A C 2.177 179.823 177.584 0.103 0.000 1.181 213 A CA 1.209 53.286 52.037 0.067 0.000 0.623 213 A CB -0.494 18.530 19.000 0.040 0.000 0.818 213 A HN 0.223 nan 8.150 nan 0.000 0.443 214 L N -0.286 120.991 121.223 0.091 0.000 2.056 214 L HA 0.003 4.346 4.340 0.006 0.000 0.207 214 L C 2.625 179.602 176.870 0.178 0.000 1.078 214 L CA 2.140 57.057 54.840 0.128 0.000 0.749 214 L CB -0.940 41.172 42.059 0.089 0.000 0.901 214 L HN 0.330 nan 8.230 nan 0.000 0.433 215 A N -0.326 122.573 122.820 0.131 0.000 1.883 215 A HA -0.288 4.035 4.320 0.006 0.000 0.217 215 A C 2.477 180.162 177.584 0.169 0.000 1.186 215 A CA 2.106 54.220 52.037 0.128 0.000 0.624 215 A CB -0.700 18.343 19.000 0.071 0.000 0.822 215 A HN 0.521 nan 8.150 nan 0.000 0.444 216 K N -1.260 119.238 120.400 0.164 0.000 2.057 216 K HA -0.270 4.054 4.320 0.006 0.000 0.207 216 K C 2.031 178.757 176.600 0.211 0.000 1.049 216 K CA 1.921 58.323 56.287 0.192 0.000 0.931 216 K CB -0.331 32.256 32.500 0.145 0.000 0.714 216 K HN 0.703 nan 8.250 nan 0.000 0.440 217 H N 0.543 119.685 119.070 0.120 0.000 2.293 217 H HA -0.070 4.490 4.556 0.007 0.000 0.300 217 H C 1.867 177.288 175.328 0.155 0.000 1.082 217 H CA 2.102 58.214 56.048 0.106 0.000 1.308 217 H CB -0.227 29.580 29.762 0.074 0.000 1.375 217 H HN 0.143 nan 8.280 nan 0.000 0.495 218 L N -0.789 120.503 121.223 0.115 0.000 2.046 218 L HA -0.201 4.142 4.340 0.006 0.000 0.208 218 L C 2.312 179.359 176.870 0.295 0.000 1.077 218 L CA 1.435 56.382 54.840 0.178 0.000 0.747 218 L CB -0.651 41.577 42.059 0.282 0.000 0.896 218 L HN 0.346 nan 8.230 nan 0.000 0.432 219 Y N 1.185 121.540 120.300 0.092 0.000 2.181 219 Y HA -0.306 4.243 4.550 -0.003 0.000 0.288 219 Y C 2.265 178.238 175.900 0.122 0.000 1.146 219 Y CA 1.726 59.864 58.100 0.063 0.000 1.164 219 Y CB -0.503 37.966 38.460 0.016 0.000 0.982 219 Y HN 0.293 nan 8.280 nan 0.000 0.515 220 D N -1.007 119.388 120.400 -0.008 0.000 2.117 220 D HA -0.160 4.483 4.640 0.006 0.000 0.197 220 D C 2.056 178.318 176.300 -0.064 0.000 0.987 220 D CA 1.908 55.840 54.000 -0.115 0.000 0.829 220 D CB -0.072 40.694 40.800 -0.058 0.000 0.961 220 D HN 0.317 nan 8.370 nan 0.000 0.460 221 S N -1.216 114.470 115.700 -0.023 0.000 2.406 221 S HA -0.118 4.356 4.470 0.006 0.000 0.228 221 S C 1.654 176.363 174.600 0.183 0.000 1.020 221 S CA 0.595 58.819 58.200 0.039 0.000 0.965 221 S CB -0.569 62.623 63.200 -0.013 0.000 0.798 221 S HN 0.460 nan 8.310 nan 0.000 0.488 222 Y N 2.305 122.683 120.300 0.130 0.000 2.114 222 Y HA -0.117 4.434 4.550 0.003 0.000 0.284 222 Y C 1.937 177.856 175.900 0.032 0.000 1.143 222 Y CA 1.413 59.533 58.100 0.033 0.000 1.135 222 Y CB -0.376 38.134 38.460 0.084 0.000 0.980 222 Y HN 0.130 nan 8.280 nan 0.000 0.499 223 I N 0.455 121.126 120.570 0.168 0.000 2.264 223 I HA -0.322 3.852 4.170 0.006 0.000 0.248 223 I C 2.034 178.102 176.117 -0.082 0.000 1.111 223 I CA 1.705 63.010 61.300 0.008 0.000 1.382 223 I CB -0.367 37.555 38.000 -0.129 0.000 1.060 223 I HN 0.254 nan 8.210 nan 0.000 0.418 224 K N -0.026 120.317 120.400 -0.095 0.000 2.366 224 K HA 0.013 4.336 4.320 0.006 0.000 0.198 224 K C 1.964 178.448 176.600 -0.192 0.000 1.044 224 K CA 0.910 57.128 56.287 -0.115 0.000 0.973 224 K CB 0.094 32.542 32.500 -0.087 0.000 0.767 224 K HN 0.183 nan 8.250 nan 0.000 0.475 225 S N 0.038 115.541 115.700 -0.328 0.000 2.497 225 S HA 0.159 4.632 4.470 0.006 0.000 0.221 225 S C -0.053 174.065 174.600 -0.803 0.000 1.037 225 S CA 0.077 57.919 58.200 -0.596 0.000 0.920 225 S CB 0.233 62.947 63.200 -0.810 0.000 0.800 225 S HN 0.053 nan 8.310 nan 0.000 0.505 226 F N 2.673 122.438 119.950 -0.308 0.000 2.375 226 F HA 0.405 4.934 4.527 0.004 0.000 0.361 226 F C -1.614 174.049 175.800 -0.227 0.000 1.117 226 F CA -2.540 55.261 58.000 -0.330 0.000 1.037 226 F CB 1.115 39.771 39.000 -0.573 0.000 1.192 226 F HN -0.074 nan 8.300 nan 0.000 0.452 227 P HA -0.110 nan 4.420 nan 0.000 0.220 227 P C 0.201 177.508 177.300 0.012 0.000 1.148 227 P CA 0.933 64.025 63.100 -0.013 0.000 0.803 227 P CB 0.788 32.477 31.700 -0.018 0.000 0.782 228 L N 1.586 122.821 121.223 0.021 0.000 2.313 228 L HA 0.336 4.680 4.340 0.006 0.000 0.273 228 L C 0.195 177.079 176.870 0.023 0.000 1.028 228 L CA -0.723 54.133 54.840 0.027 0.000 0.871 228 L CB 0.498 42.574 42.059 0.027 0.000 1.242 228 L HN -0.122 nan 8.230 nan 0.000 0.434 229 T N -0.078 114.509 114.554 0.055 0.000 2.816 229 T HA 0.205 4.559 4.350 0.006 0.000 0.282 229 T C 1.070 175.840 174.700 0.118 0.000 0.993 229 T CA -0.219 61.949 62.100 0.112 0.000 0.994 229 T CB 1.007 69.989 68.868 0.189 0.000 1.025 229 T HN 0.632 nan 8.240 nan 0.000 0.529 230 K N 0.347 120.842 120.400 0.159 0.000 2.097 230 K HA -0.029 4.294 4.320 0.006 0.000 0.205 230 K C 2.445 179.110 176.600 0.108 0.000 1.050 230 K CA 1.077 57.440 56.287 0.126 0.000 0.938 230 K CB -0.831 31.750 32.500 0.134 0.000 0.718 230 K HN 0.723 nan 8.250 nan 0.000 0.442 231 A N 1.703 124.597 122.820 0.123 0.000 1.908 231 A HA -0.235 4.089 4.320 0.006 0.000 0.218 231 A C 2.061 179.693 177.584 0.079 0.000 1.181 231 A CA 1.972 54.068 52.037 0.098 0.000 0.627 231 A CB -0.496 18.574 19.000 0.117 0.000 0.818 231 A HN 0.404 nan 8.150 nan 0.000 0.445 232 K N -0.626 119.824 120.400 0.083 0.000 2.116 232 K HA 0.066 4.389 4.320 0.006 0.000 0.203 232 K C 2.142 178.781 176.600 0.064 0.000 1.052 232 K CA 0.974 57.300 56.287 0.066 0.000 0.952 232 K CB -0.289 32.248 32.500 0.063 0.000 0.729 232 K HN 0.348 nan 8.250 nan 0.000 0.446 233 A N 1.770 124.634 122.820 0.074 0.000 1.877 233 A HA -0.141 4.183 4.320 0.006 0.000 0.216 233 A C 2.063 179.690 177.584 0.072 0.000 1.186 233 A CA 1.155 53.240 52.037 0.080 0.000 0.620 233 A CB -0.409 18.644 19.000 0.089 0.000 0.822 233 A HN 0.197 nan 8.150 nan 0.000 0.443 234 R N -0.308 120.231 120.500 0.065 0.000 2.081 234 R HA -0.037 4.307 4.340 0.006 0.000 0.235 234 R C 2.424 178.744 176.300 0.033 0.000 1.131 234 R CA 1.405 57.535 56.100 0.050 0.000 0.960 234 R CB -1.376 28.951 30.300 0.046 0.000 0.856 234 R HN 0.532 nan 8.270 nan 0.000 0.436 235 A N 1.166 124.008 122.820 0.036 0.000 1.908 235 A HA -0.135 4.188 4.320 0.006 0.000 0.218 235 A C 2.331 179.924 177.584 0.016 0.000 1.181 235 A CA 1.334 53.386 52.037 0.025 0.000 0.627 235 A CB -0.512 18.506 19.000 0.031 0.000 0.818 235 A HN 0.209 nan 8.150 nan 0.000 0.445 236 I N -1.000 119.585 120.570 0.025 0.000 2.202 236 I HA -0.189 3.985 4.170 0.006 0.000 0.242 236 I C 2.247 178.353 176.117 -0.018 0.000 1.091 236 I CA 0.683 61.993 61.300 0.016 0.000 1.368 236 I CB -0.272 37.754 38.000 0.043 0.000 1.058 236 I HN 0.213 nan 8.210 nan 0.000 0.410 237 L N 0.623 121.839 121.223 -0.011 0.000 2.046 237 L HA -0.166 4.178 4.340 0.006 0.000 0.208 237 L C 2.532 179.356 176.870 -0.077 0.000 1.077 237 L CA 2.319 57.124 54.840 -0.058 0.000 0.747 237 L CB -1.378 40.685 42.059 0.007 0.000 0.896 237 L HN 0.403 nan 8.230 nan 0.000 0.432 238 T N -3.033 111.499 114.554 -0.037 0.000 3.235 238 T HA 0.482 4.835 4.350 0.006 0.000 0.251 238 T C 0.944 175.621 174.700 -0.038 0.000 1.060 238 T CA 0.181 62.259 62.100 -0.037 0.000 0.949 238 T CB -0.555 68.303 68.868 -0.016 0.000 1.020 238 T HN 0.491 nan 8.240 nan 0.000 0.564 243 D N 0.894 121.301 120.400 0.012 0.000 2.360 243 D HA 0.139 4.782 4.640 0.006 0.000 0.210 243 D C 1.015 177.328 176.300 0.022 0.000 1.047 243 D CA 0.018 54.028 54.000 0.017 0.000 0.854 243 D CB 0.185 40.994 40.800 0.015 0.000 0.936 243 D HN 0.457 nan 8.370 nan 0.000 0.514 244 K N 0.525 120.938 120.400 0.021 0.000 2.414 244 K HA 0.204 4.528 4.320 0.006 0.000 0.204 244 K C 0.101 176.718 176.600 0.029 0.000 1.026 244 K CA -0.284 56.020 56.287 0.027 0.000 1.108 244 K CB 1.199 33.714 32.500 0.024 0.000 0.855 244 K HN -0.148 nan 8.250 nan 0.000 0.517 245 S N 3.934 119.648 115.700 0.024 0.000 2.533 245 S HA 0.124 4.598 4.470 0.006 0.000 0.282 245 S C -1.738 172.895 174.600 0.054 0.000 1.304 245 S CA -0.785 57.428 58.200 0.020 0.000 1.063 245 S CB 0.298 63.504 63.200 0.010 0.000 0.881 245 S HN 0.212 nan 8.310 nan 0.000 0.493 246 P HA 0.387 nan 4.420 nan 0.000 0.285 246 P C -0.907 176.489 177.300 0.159 0.000 1.269 246 P CA -0.730 62.448 63.100 0.130 0.000 0.844 246 P CB 0.667 32.457 31.700 0.150 0.000 1.094 247 F N 1.747 121.746 119.950 0.082 0.000 2.412 247 F HA 0.287 4.816 4.527 0.005 0.000 0.348 247 F C -0.401 175.480 175.800 0.134 0.000 1.102 247 F CA -0.217 57.833 58.000 0.083 0.000 1.196 247 F CB 0.844 39.881 39.000 0.062 0.000 1.144 247 F HN -0.015 nan 8.300 nan 0.000 0.541 248 V N 7.881 127.553 119.914 -0.404 0.000 2.370 248 V HA 0.283 4.407 4.120 0.006 0.000 0.279 248 V C 0.137 176.215 176.094 -0.028 0.000 1.029 248 V CA -0.661 61.602 62.300 -0.062 0.000 0.870 248 V CB 1.209 33.024 31.823 -0.013 0.000 0.984 248 V HN 0.549 nan 8.190 nan 0.000 0.451 249 I N 6.433 127.076 120.570 0.122 0.000 2.307 249 I HA 0.289 4.462 4.170 0.006 0.000 0.289 249 I C 0.299 176.364 176.117 -0.086 0.000 1.021 249 I CA -0.218 61.067 61.300 -0.024 0.000 1.224 249 I CB 0.594 38.539 38.000 -0.091 0.000 1.376 249 I HN 0.867 nan 8.210 nan 0.000 0.470 250 Y N 3.373 123.520 120.300 -0.256 0.000 2.563 250 Y HA 0.406 4.960 4.550 0.006 0.000 0.250 250 Y C -0.282 175.529 175.900 -0.147 0.000 1.126 250 Y CA -0.748 57.269 58.100 -0.139 0.000 1.231 250 Y CB 0.343 38.781 38.460 -0.035 0.000 1.288 250 Y HN 0.523 nan 8.280 nan 0.000 0.537 251 D N -1.806 118.051 120.400 -0.904 0.000 2.779 251 D HA 0.121 4.764 4.640 0.006 0.000 0.331 251 D C 0.651 176.645 176.300 -0.510 0.000 1.331 251 D CA -0.620 53.056 54.000 -0.539 0.000 0.866 251 D CB 0.239 40.757 40.800 -0.471 0.000 1.409 251 D HN -0.134 nan 8.370 nan 0.000 0.486 252 M N 0.567 120.072 119.600 -0.159 0.000 2.065 252 M HA -0.063 4.420 4.480 0.006 0.000 0.259 252 M C 1.580 177.806 176.300 -0.123 0.000 1.071 252 M CA 1.849 57.105 55.300 -0.073 0.000 1.109 252 M CB -1.851 30.761 32.600 0.020 0.000 1.313 252 M HN 0.544 nan 8.290 nan 0.000 0.408 253 N N 0.153 118.777 118.700 -0.127 0.000 2.104 253 N HA -0.149 4.595 4.740 0.006 0.000 0.190 253 N C 1.722 177.191 175.510 -0.068 0.000 1.024 253 N CA 1.697 54.700 53.050 -0.078 0.000 0.853 253 N CB -0.106 38.352 38.487 -0.049 0.000 1.008 253 N HN 0.437 nan 8.380 nan 0.000 0.424 254 S N 1.158 116.755 115.700 -0.172 0.000 2.383 254 S HA -0.103 4.370 4.470 0.006 0.000 0.227 254 S C 1.968 176.605 174.600 0.061 0.000 1.026 254 S CA 0.513 58.712 58.200 -0.001 0.000 0.981 254 S CB -0.490 62.568 63.200 -0.236 0.000 0.818 254 S HN 0.212 nan 8.310 nan 0.000 0.472 255 L N 0.959 122.091 121.223 -0.151 0.000 1.994 255 L HA 0.090 4.433 4.340 0.006 0.000 0.208 255 L C 2.418 179.257 176.870 -0.053 0.000 1.071 255 L CA 1.965 56.730 54.840 -0.125 0.000 0.745 255 L CB -0.869 41.081 42.059 -0.183 0.000 0.892 255 L HN 0.202 nan 8.230 nan 0.000 0.431 256 M N -1.196 118.375 119.600 -0.048 0.000 2.213 256 M HA -0.165 4.319 4.480 0.006 0.000 0.263 256 M C 2.010 178.272 176.300 -0.063 0.000 1.062 256 M CA 1.610 56.885 55.300 -0.041 0.000 1.105 256 M CB -0.503 32.081 32.600 -0.027 0.000 1.385 256 M HN 0.256 nan 8.290 nan 0.000 0.417 257 M N -1.461 118.108 119.600 -0.052 0.000 2.288 257 M HA 0.033 4.517 4.480 0.006 0.000 0.266 257 M C 2.146 178.223 176.300 -0.371 0.000 1.072 257 M CA 1.301 56.531 55.300 -0.116 0.000 1.132 257 M CB -1.480 31.151 32.600 0.052 0.000 1.386 257 M HN 0.395 nan 8.290 nan 0.000 0.432 258 G N 0.289 108.878 108.800 -0.353 0.000 2.450 258 G HA2 -0.269 3.694 3.960 0.006 0.000 0.220 258 G HA3 -0.269 3.694 3.960 0.006 0.000 0.220 258 G C 1.388 176.108 174.900 -0.300 0.000 1.130 258 G CA 1.320 46.132 45.100 -0.480 0.000 0.760 258 G HN 0.461 nan 8.290 nan 0.000 0.557 259 E N 0.894 120.984 120.200 -0.184 0.000 2.077 259 E HA -0.090 4.263 4.350 0.006 0.000 0.193 259 E C 1.367 177.882 176.600 -0.143 0.000 0.989 259 E CA 0.575 56.900 56.400 -0.126 0.000 0.800 259 E CB -0.300 29.349 29.700 -0.085 0.000 0.746 259 E HN 0.351 nan 8.360 nan 0.000 0.452 277 V N 1.489 121.385 119.914 -0.030 0.000 2.270 277 V HA -0.184 3.940 4.120 0.006 0.000 0.245 277 V C 2.551 178.600 176.094 -0.075 0.000 1.043 277 V CA 2.341 64.637 62.300 -0.007 0.000 1.014 277 V CB -0.701 31.151 31.823 0.047 0.000 0.645 277 V HN 0.418 nan 8.190 nan 0.000 0.447 278 A N 0.058 122.773 122.820 -0.174 0.000 1.902 278 A HA -0.182 4.141 4.320 0.006 0.000 0.217 278 A C 2.062 179.268 177.584 -0.630 0.000 1.181 278 A CA 2.043 53.847 52.037 -0.388 0.000 0.623 278 A CB -0.584 18.148 19.000 -0.448 0.000 0.818 278 A HN 0.471 nan 8.150 nan 0.000 0.443 279 I N -0.730 119.506 120.570 -0.558 0.000 2.394 279 I HA -0.133 4.040 4.170 0.006 0.000 0.251 279 I C 2.435 178.482 176.117 -0.117 0.000 1.136 279 I CA 1.417 62.490 61.300 -0.379 0.000 1.425 279 I CB -0.459 37.438 38.000 -0.172 0.000 1.079 279 I HN 0.276 nan 8.210 nan 0.000 0.425 280 R N 0.342 120.791 120.500 -0.085 0.000 2.075 280 R HA -0.121 4.222 4.340 0.006 0.000 0.232 280 R C 2.205 178.506 176.300 0.001 0.000 1.126 280 R CA 1.447 57.534 56.100 -0.021 0.000 0.963 280 R CB -0.168 30.126 30.300 -0.009 0.000 0.858 280 R HN 0.165 nan 8.270 nan 0.000 0.435 281 I N -0.300 120.269 120.570 -0.001 0.000 2.252 281 I HA -0.204 3.969 4.170 0.006 0.000 0.245 281 I C 1.880 178.014 176.117 0.029 0.000 1.102 281 I CA 1.120 62.442 61.300 0.038 0.000 1.385 281 I CB -0.432 37.611 38.000 0.073 0.000 1.064 281 I HN 0.115 nan 8.210 nan 0.000 0.414 282 F N 1.158 121.017 119.950 -0.153 0.000 2.171 282 F HA -0.247 4.284 4.527 0.007 0.000 0.300 282 F C 2.520 178.294 175.800 -0.044 0.000 1.090 282 F CA 1.723 59.645 58.000 -0.129 0.000 1.293 282 F CB -0.229 38.644 39.000 -0.212 0.000 1.013 282 F HN 0.127 nan 8.300 nan 0.000 0.486 283 Q N -0.660 119.193 119.800 0.088 0.000 2.245 283 Q HA -0.029 4.314 4.340 0.006 0.000 0.201 283 Q C 2.514 178.536 176.000 0.037 0.000 0.955 283 Q CA 0.932 56.777 55.803 0.069 0.000 0.870 283 Q CB -0.581 28.221 28.738 0.107 0.000 0.945 283 Q HN 0.554 nan 8.270 nan 0.000 0.461 284 G N 0.815 109.627 108.800 0.020 0.000 2.421 284 G HA2 -0.308 3.656 3.960 0.006 0.000 0.216 284 G HA3 -0.308 3.656 3.960 0.006 0.000 0.216 284 G C 1.615 176.545 174.900 0.050 0.000 1.171 284 G CA 0.955 46.082 45.100 0.046 0.000 0.775 284 G HN 0.481 nan 8.290 nan 0.000 0.543 285 C N -0.037 119.233 119.300 -0.050 0.000 2.435 285 C HA 0.044 4.507 4.460 0.006 0.000 0.279 285 C C 2.727 177.626 174.990 -0.153 0.000 1.321 285 C CA 1.322 60.273 59.018 -0.111 0.000 1.752 285 C CB -0.936 26.691 27.740 -0.188 0.000 1.959 285 C HN 0.527 nan 8.230 nan 0.000 0.500 286 Q N -0.907 118.785 119.800 -0.180 0.000 2.046 286 Q HA -0.159 4.184 4.340 0.006 0.000 0.200 286 Q C 2.009 177.990 176.000 -0.031 0.000 0.975 286 Q CA 1.843 57.573 55.803 -0.121 0.000 0.836 286 Q CB -0.436 28.270 28.738 -0.053 0.000 0.896 286 Q HN 0.813 nan 8.270 nan 0.000 0.428 287 F N 1.377 121.284 119.950 -0.072 0.000 2.095 287 F HA -0.228 4.302 4.527 0.005 0.000 0.298 287 F C 2.306 178.055 175.800 -0.086 0.000 1.104 287 F CA 1.407 59.377 58.000 -0.050 0.000 1.232 287 F CB -0.007 38.983 39.000 -0.017 0.000 0.987 287 F HN -0.085 nan 8.300 nan 0.000 0.475 288 R N 0.405 120.854 120.500 -0.086 0.000 2.096 288 R HA -0.095 4.248 4.340 0.006 0.000 0.235 288 R C 2.393 178.543 176.300 -0.249 0.000 1.127 288 R CA 1.349 57.346 56.100 -0.170 0.000 0.968 288 R CB -1.095 29.180 30.300 -0.041 0.000 0.861 288 R HN 0.311 nan 8.270 nan 0.000 0.440 289 S N 0.281 115.845 115.700 -0.227 0.000 2.368 289 S HA -0.101 4.372 4.470 0.006 0.000 0.225 289 S C 2.135 176.537 174.600 -0.330 0.000 1.030 289 S CA 1.339 59.385 58.200 -0.257 0.000 0.999 289 S CB -0.269 62.816 63.200 -0.192 0.000 0.844 289 S HN 0.059 nan 8.310 nan 0.000 0.459 290 V N 1.920 121.597 119.914 -0.395 0.000 2.287 290 V HA -0.223 3.901 4.120 0.006 0.000 0.248 290 V C 2.413 178.251 176.094 -0.426 0.000 1.053 290 V CA 1.790 63.800 62.300 -0.483 0.000 1.027 290 V CB -0.684 30.730 31.823 -0.680 0.000 0.646 290 V HN 0.485 nan 8.190 nan 0.000 0.447 291 E N -0.018 119.893 120.200 -0.483 0.000 2.058 291 E HA -0.226 4.128 4.350 0.006 0.000 0.194 291 E C 2.355 178.807 176.600 -0.247 0.000 0.997 291 E CA 1.372 57.547 56.400 -0.375 0.000 0.801 291 E CB -0.349 29.120 29.700 -0.385 0.000 0.746 291 E HN 0.600 nan 8.360 nan 0.000 0.450 292 A N 0.828 123.509 122.820 -0.231 0.000 1.883 292 A HA -0.179 4.145 4.320 0.006 0.000 0.217 292 A C 2.500 179.982 177.584 -0.170 0.000 1.186 292 A CA 1.402 53.340 52.037 -0.164 0.000 0.624 292 A CB -0.829 18.054 19.000 -0.194 0.000 0.822 292 A HN 0.141 nan 8.150 nan 0.000 0.444 293 V N -0.218 119.547 119.914 -0.247 0.000 2.324 293 V HA -0.379 3.744 4.120 0.006 0.000 0.250 293 V C 2.685 178.674 176.094 -0.175 0.000 1.060 293 V CA 2.509 64.665 62.300 -0.241 0.000 1.042 293 V CB -0.927 30.723 31.823 -0.288 0.000 0.650 293 V HN 0.669 nan 8.190 nan 0.000 0.450 294 Q N -0.578 119.114 119.800 -0.180 0.000 2.124 294 Q HA -0.228 4.115 4.340 0.006 0.000 0.202 294 Q C 2.280 178.194 176.000 -0.143 0.000 0.977 294 Q CA 1.896 57.609 55.803 -0.150 0.000 0.850 294 Q CB -0.135 28.509 28.738 -0.156 0.000 0.901 294 Q HN 0.713 nan 8.270 nan 0.000 0.429 295 E N 0.117 120.230 120.200 -0.145 0.000 2.072 295 E HA -0.129 4.224 4.350 0.006 0.000 0.190 295 E C 1.852 178.327 176.600 -0.209 0.000 0.982 295 E CA 0.827 57.099 56.400 -0.215 0.000 0.803 295 E CB 0.007 29.602 29.700 -0.176 0.000 0.755 295 E HN 0.342 nan 8.360 nan 0.000 0.453 296 I N 0.979 121.543 120.570 -0.010 0.000 2.286 296 I HA -0.253 3.920 4.170 0.006 0.000 0.248 296 I C 2.241 178.347 176.117 -0.019 0.000 1.115 296 I CA 1.088 62.444 61.300 0.094 0.000 1.392 296 I CB -0.361 37.665 38.000 0.043 0.000 1.065 296 I HN 0.113 nan 8.210 nan 0.000 0.418 297 T N 0.026 114.529 114.554 -0.085 0.000 2.788 297 T HA -0.150 4.203 4.350 0.006 0.000 0.268 297 T C 1.849 176.481 174.700 -0.113 0.000 1.044 297 T CA 1.104 63.143 62.100 -0.101 0.000 1.139 297 T CB -0.155 68.666 68.868 -0.079 0.000 0.867 297 T HN 0.288 nan 8.240 nan 0.000 0.454 298 E N 0.330 120.458 120.200 -0.121 0.000 2.051 298 E HA -0.103 4.251 4.350 0.006 0.000 0.192 298 E C 1.927 178.450 176.600 -0.128 0.000 0.991 298 E CA 1.011 57.335 56.400 -0.126 0.000 0.799 298 E CB -0.394 29.208 29.700 -0.163 0.000 0.748 298 E HN 0.595 nan 8.360 nan 0.000 0.449 299 Y N 1.428 121.560 120.300 -0.280 0.000 2.145 299 Y HA -0.223 4.332 4.550 0.008 0.000 0.286 299 Y C 2.235 178.024 175.900 -0.184 0.000 1.145 299 Y CA 1.509 59.470 58.100 -0.232 0.000 1.148 299 Y CB -0.667 37.678 38.460 -0.192 0.000 0.981 299 Y HN 0.009 nan 8.280 nan 0.000 0.507 300 A N 0.876 123.475 122.820 -0.367 0.000 1.903 300 A HA -0.296 4.028 4.320 0.006 0.000 0.219 300 A C 2.228 179.421 177.584 -0.651 0.000 1.191 300 A CA 2.437 54.045 52.037 -0.716 0.000 0.638 300 A CB -0.725 17.734 19.000 -0.901 0.000 0.823 300 A HN 0.570 nan 8.150 nan 0.000 0.451 301 K N 0.294 120.516 120.400 -0.296 0.000 2.281 301 K HA -0.132 4.191 4.320 0.006 0.000 0.203 301 K C 2.152 178.732 176.600 -0.032 0.000 1.046 301 K CA 1.511 57.791 56.287 -0.011 0.000 0.938 301 K CB -0.278 32.235 32.500 0.021 0.000 0.737 301 K HN 0.702 nan 8.250 nan 0.000 0.458 302 S N 0.814 116.417 115.700 -0.162 0.000 2.489 302 S HA 0.014 4.487 4.470 0.006 0.000 0.228 302 S C 0.929 175.522 174.600 -0.013 0.000 0.995 302 S CA -0.118 58.034 58.200 -0.081 0.000 0.934 302 S CB -0.376 62.717 63.200 -0.178 0.000 0.771 302 S HN 0.125 nan 8.310 nan 0.000 0.522 303 I N 3.495 123.966 120.570 -0.166 0.000 2.494 303 I HA 0.203 4.376 4.170 0.006 0.000 0.289 303 I C -2.421 173.742 176.117 0.077 0.000 1.106 303 I CA -2.174 59.089 61.300 -0.061 0.000 1.369 303 I CB 0.207 38.118 38.000 -0.148 0.000 1.410 303 I HN 0.016 nan 8.210 nan 0.000 0.523 304 P HA -0.058 nan 4.420 nan 0.000 0.260 304 P C 0.937 178.275 177.300 0.063 0.000 1.172 304 P CA 0.969 64.091 63.100 0.037 0.000 0.760 304 P CB 0.512 32.200 31.700 -0.021 0.000 0.773 305 G N 2.874 111.707 108.800 0.055 0.000 2.336 305 G HA2 -0.398 3.565 3.960 0.006 0.000 0.233 305 G HA3 -0.398 3.565 3.960 0.006 0.000 0.233 305 G C 0.947 175.879 174.900 0.053 0.000 1.053 305 G CA 0.253 45.378 45.100 0.043 0.000 0.625 305 G HN 0.493 nan 8.290 nan 0.000 0.511 306 F N 2.445 122.382 119.950 -0.021 0.000 2.091 306 F HA -0.133 4.399 4.527 0.007 0.000 0.299 306 F C 2.804 178.591 175.800 -0.021 0.000 1.103 306 F CA 3.537 61.523 58.000 -0.023 0.000 1.228 306 F CB -0.325 38.652 39.000 -0.039 0.000 0.984 306 F HN 0.536 nan 8.300 nan 0.000 0.477 307 V N -1.581 118.356 119.914 0.038 0.000 2.970 307 V HA -0.161 3.962 4.120 0.006 0.000 0.260 307 V C 1.639 177.666 176.094 -0.112 0.000 1.100 307 V CA 1.897 64.167 62.300 -0.050 0.000 1.122 307 V CB -1.047 30.809 31.823 0.056 0.000 0.721 307 V HN 0.398 nan 8.190 nan 0.000 0.483 308 N N 0.436 119.080 118.700 -0.093 0.000 2.463 308 N HA 0.121 4.865 4.740 0.006 0.000 0.181 308 N C 0.493 175.935 175.510 -0.113 0.000 1.078 308 N CA 0.246 53.248 53.050 -0.080 0.000 0.902 308 N CB 0.038 38.497 38.487 -0.046 0.000 0.970 308 N HN 0.359 nan 8.380 nan 0.000 0.451 309 L N 1.613 122.722 121.223 -0.189 0.000 2.472 309 L HA 0.064 4.408 4.340 0.006 0.000 0.260 309 L C 0.990 177.755 176.870 -0.176 0.000 1.209 309 L CA -0.202 54.521 54.840 -0.195 0.000 0.817 309 L CB 0.074 41.955 42.059 -0.297 0.000 1.106 309 L HN 0.051 nan 8.230 nan 0.000 0.479 310 D N 0.724 121.047 120.400 -0.128 0.000 2.533 310 D HA -0.115 4.528 4.640 0.006 0.000 0.236 310 D C 1.140 177.369 176.300 -0.118 0.000 1.137 310 D CA -0.112 53.830 54.000 -0.096 0.000 0.867 310 D CB 0.828 41.588 40.800 -0.066 0.000 1.170 310 D HN 0.435 nan 8.370 nan 0.000 0.474 311 L N 5.635 126.803 121.223 -0.091 0.000 2.043 311 L HA -0.220 4.123 4.340 0.006 0.000 0.212 311 L C 1.784 178.616 176.870 -0.062 0.000 1.075 311 L CA 1.694 56.484 54.840 -0.083 0.000 0.752 311 L CB -0.694 41.334 42.059 -0.051 0.000 0.891 311 L HN 0.472 nan 8.230 nan 0.000 0.432 312 N N -0.186 118.488 118.700 -0.043 0.000 2.166 312 N HA -0.179 4.565 4.740 0.006 0.000 0.186 312 N C 1.377 176.878 175.510 -0.015 0.000 1.019 312 N CA 1.643 54.681 53.050 -0.019 0.000 0.856 312 N CB -0.346 38.135 38.487 -0.010 0.000 0.993 312 N HN 0.466 nan 8.380 nan 0.000 0.426 313 D N 1.230 121.606 120.400 -0.041 0.000 2.183 313 D HA -0.075 4.569 4.640 0.006 0.000 0.203 313 D C 1.986 178.260 176.300 -0.043 0.000 0.969 313 D CA 0.652 54.632 54.000 -0.033 0.000 0.842 313 D CB -0.131 40.635 40.800 -0.057 0.000 0.957 313 D HN 0.386 nan 8.370 nan 0.000 0.484 314 Q N 0.260 119.978 119.800 -0.137 0.000 2.096 314 Q HA -0.102 4.242 4.340 0.006 0.000 0.204 314 Q C 2.358 178.417 176.000 0.099 0.000 0.982 314 Q CA 0.931 56.634 55.803 -0.166 0.000 0.850 314 Q CB -0.003 28.554 28.738 -0.300 0.000 0.901 314 Q HN 0.162 nan 8.270 nan 0.000 0.422 315 V N 0.502 120.443 119.914 0.046 0.000 2.358 315 V HA -0.240 3.883 4.120 0.006 0.000 0.246 315 V C 2.188 178.324 176.094 0.070 0.000 1.047 315 V CA 2.109 64.442 62.300 0.056 0.000 1.035 315 V CB -0.714 31.123 31.823 0.023 0.000 0.658 315 V HN 0.428 nan 8.190 nan 0.000 0.452 316 T N 0.352 114.959 114.554 0.087 0.000 2.746 316 T HA -0.109 4.245 4.350 0.006 0.000 0.267 316 T C 1.892 176.723 174.700 0.219 0.000 1.039 316 T CA 1.450 63.643 62.100 0.155 0.000 1.142 316 T CB -0.271 68.690 68.868 0.155 0.000 0.866 316 T HN 0.283 nan 8.240 nan 0.000 0.444 317 L N 0.362 121.699 121.223 0.190 0.000 2.046 317 L HA -0.062 4.282 4.340 0.006 0.000 0.208 317 L C 2.475 179.451 176.870 0.176 0.000 1.077 317 L CA 1.166 56.135 54.840 0.215 0.000 0.747 317 L CB -0.564 41.670 42.059 0.293 0.000 0.896 317 L HN 0.267 nan 8.230 nan 0.000 0.432 318 L N -0.326 120.990 121.223 0.155 0.000 2.056 318 L HA -0.222 4.121 4.340 0.006 0.000 0.207 318 L C 2.714 179.572 176.870 -0.020 0.000 1.078 318 L CA 1.219 56.091 54.840 0.054 0.000 0.749 318 L CB -0.491 41.601 42.059 0.055 0.000 0.901 318 L HN 0.250 nan 8.230 nan 0.000 0.433 319 K N -0.195 120.182 120.400 -0.037 0.000 2.074 319 K HA -0.236 4.087 4.320 0.006 0.000 0.209 319 K C 1.979 178.426 176.600 -0.255 0.000 1.048 319 K CA 1.911 58.088 56.287 -0.182 0.000 0.926 319 K CB -0.143 32.206 32.500 -0.250 0.000 0.713 319 K HN 0.200 nan 8.250 nan 0.000 0.444 320 Y N -1.068 119.237 120.300 0.007 0.000 2.500 320 Y HA 0.144 4.697 4.550 0.005 0.000 0.270 320 Y C 2.122 178.023 175.900 0.001 0.000 1.134 320 Y CA 0.745 58.855 58.100 0.016 0.000 1.293 320 Y CB 0.459 38.932 38.460 0.023 0.000 1.063 320 Y HN 0.192 nan 8.280 nan 0.000 0.534 321 G N -0.677 108.179 108.800 0.093 0.000 2.608 321 G HA2 -0.072 3.891 3.960 0.006 0.000 0.210 321 G HA3 -0.072 3.891 3.960 0.006 0.000 0.210 321 G C 1.681 176.536 174.900 -0.074 0.000 1.139 321 G CA 0.765 45.876 45.100 0.018 0.000 0.812 321 G HN 0.270 nan 8.290 nan 0.000 0.529 322 V N -0.802 119.031 119.914 -0.135 0.000 2.324 322 V HA -0.259 3.865 4.120 0.006 0.000 0.250 322 V C 2.279 178.132 176.094 -0.401 0.000 1.060 322 V CA 2.490 64.629 62.300 -0.269 0.000 1.042 322 V CB -1.260 30.348 31.823 -0.358 0.000 0.650 322 V HN 0.395 nan 8.190 nan 0.000 0.450 323 H N 0.552 119.459 119.070 -0.272 0.000 2.428 323 H HA 0.031 4.590 4.556 0.006 0.000 0.296 323 H C 2.419 177.490 175.328 -0.428 0.000 1.062 323 H CA 1.744 57.534 56.048 -0.429 0.000 1.350 323 H CB -0.025 29.578 29.762 -0.263 0.000 1.403 323 H HN 0.551 nan 8.280 nan 0.000 0.533 324 E N 0.204 120.357 120.200 -0.079 0.000 2.106 324 E HA -0.125 4.229 4.350 0.006 0.000 0.192 324 E C 1.855 178.369 176.600 -0.143 0.000 0.984 324 E CA 0.914 57.282 56.400 -0.053 0.000 0.806 324 E CB 0.078 29.759 29.700 -0.032 0.000 0.750 324 E HN 0.499 nan 8.360 nan 0.000 0.458 325 I N 0.811 121.267 120.570 -0.191 0.000 2.286 325 I HA -0.234 3.939 4.170 0.006 0.000 0.245 325 I C 2.316 178.286 176.117 -0.246 0.000 1.104 325 I CA 0.827 62.008 61.300 -0.198 0.000 1.397 325 I CB -0.137 37.761 38.000 -0.170 0.000 1.072 325 I HN 0.100 nan 8.210 nan 0.000 0.417 326 I N 0.037 120.388 120.570 -0.365 0.000 2.163 326 I HA -0.345 3.828 4.170 0.006 0.000 0.243 326 I C 2.456 178.388 176.117 -0.308 0.000 1.085 326 I CA 1.773 62.824 61.300 -0.416 0.000 1.347 326 I CB -0.441 37.188 38.000 -0.618 0.000 1.044 326 I HN 0.182 nan 8.210 nan 0.000 0.408 327 Y N 0.659 120.879 120.300 -0.134 0.000 2.293 327 Y HA -0.171 4.381 4.550 0.004 0.000 0.291 327 Y C 2.829 178.698 175.900 -0.052 0.000 1.137 327 Y CA 1.058 59.084 58.100 -0.123 0.000 1.202 327 Y CB -1.556 36.772 38.460 -0.220 0.000 0.990 327 Y HN 0.137 nan 8.280 nan 0.000 0.537 328 T N -0.044 114.520 114.554 0.017 0.000 2.701 328 T HA -0.190 4.163 4.350 0.006 0.000 0.263 328 T C 2.018 176.703 174.700 -0.026 0.000 1.040 328 T CA 1.672 63.742 62.100 -0.050 0.000 1.147 328 T CB -0.336 68.520 68.868 -0.019 0.000 0.865 328 T HN 0.262 nan 8.240 nan 0.000 0.426 329 M N 0.344 119.907 119.600 -0.062 0.000 2.229 329 M HA 0.044 4.527 4.480 0.006 0.000 0.264 329 M C 2.230 178.508 176.300 -0.036 0.000 1.063 329 M CA 0.879 56.130 55.300 -0.082 0.000 1.114 329 M CB -0.391 32.056 32.600 -0.254 0.000 1.387 329 M HN 0.150 nan 8.290 nan 0.000 0.420 330 L N 0.921 122.131 121.223 -0.022 0.000 2.131 330 L HA -0.068 4.275 4.340 0.006 0.000 0.210 330 L C 2.518 179.413 176.870 0.041 0.000 1.092 330 L CA 1.850 56.694 54.840 0.005 0.000 0.759 330 L CB -0.731 41.348 42.059 0.033 0.000 0.903 330 L HN 0.203 nan 8.230 nan 0.000 0.435 331 A N -1.459 121.407 122.820 0.076 0.000 1.978 331 A HA -0.208 4.115 4.320 0.006 0.000 0.220 331 A C 2.373 180.026 177.584 0.114 0.000 1.170 331 A CA 1.920 54.013 52.037 0.092 0.000 0.636 331 A CB -0.872 18.172 19.000 0.074 0.000 0.810 331 A HN 0.539 nan 8.150 nan 0.000 0.448 332 S N -0.382 115.383 115.700 0.109 0.000 2.419 332 S HA -0.009 4.464 4.470 0.006 0.000 0.233 332 S C 1.310 175.973 174.600 0.105 0.000 1.016 332 S CA 1.136 59.402 58.200 0.111 0.000 0.974 332 S CB -0.269 62.989 63.200 0.097 0.000 0.786 332 S HN 0.566 nan 8.310 nan 0.000 0.492 333 L N 0.214 121.495 121.223 0.097 0.000 2.628 333 L HA 0.348 4.692 4.340 0.006 0.000 0.229 333 L C 0.116 177.093 176.870 0.178 0.000 1.137 333 L CA 0.069 54.983 54.840 0.122 0.000 0.909 333 L CB -0.328 41.784 42.059 0.087 0.000 1.137 333 L HN 0.232 nan 8.230 nan 0.000 0.470 334 M N 0.238 119.945 119.600 0.178 0.000 2.662 334 M HA 0.381 4.864 4.480 0.006 0.000 0.310 334 M C -0.611 175.852 176.300 0.271 0.000 1.204 334 M CA -0.341 55.115 55.300 0.260 0.000 0.891 334 M CB 2.459 35.179 32.600 0.199 0.000 1.732 334 M HN 0.114 nan 8.290 nan 0.000 0.467 335 N N -0.115 118.791 118.700 0.344 0.000 3.102 335 N HA 0.398 5.141 4.740 0.006 0.000 0.299 335 N C -0.226 175.439 175.510 0.259 0.000 1.482 335 N CA -0.965 52.234 53.050 0.248 0.000 0.785 335 N CB 1.466 40.074 38.487 0.201 0.000 1.680 335 N HN 0.717 nan 8.380 nan 0.000 0.594 336 K N -0.840 119.656 120.400 0.159 0.000 2.360 336 K HA -0.091 4.233 4.320 0.006 0.000 0.201 336 K C -0.158 176.446 176.600 0.007 0.000 1.046 336 K CA 1.506 57.849 56.287 0.095 0.000 0.945 336 K CB -0.127 32.406 32.500 0.055 0.000 0.750 336 K HN 0.434 nan 8.250 nan 0.000 0.464 337 D N 0.457 120.912 120.400 0.092 0.000 2.392 337 D HA 0.143 4.787 4.640 0.006 0.000 0.206 337 D C 0.847 177.168 176.300 0.036 0.000 1.046 337 D CA 0.766 54.807 54.000 0.067 0.000 0.865 337 D CB 1.132 42.038 40.800 0.177 0.000 0.969 337 D HN 0.440 nan 8.370 nan 0.000 0.509 338 G N -0.226 108.661 108.800 0.145 0.000 2.340 338 G HA2 0.413 4.377 3.960 0.006 0.000 0.299 338 G HA3 0.413 4.377 3.960 0.006 0.000 0.299 338 G C -1.792 173.112 174.900 0.007 0.000 1.291 338 G CA -0.523 44.442 45.100 -0.225 0.000 0.841 338 G HN -0.039 nan 8.290 nan 0.000 0.500 339 V N -0.682 119.020 119.914 -0.354 0.000 2.656 339 V HA 0.701 4.824 4.120 0.006 0.000 0.307 339 V C -0.341 175.723 176.094 -0.050 0.000 1.051 339 V CA -1.071 61.205 62.300 -0.041 0.000 0.893 339 V CB 1.562 33.404 31.823 0.031 0.000 0.999 339 V HN 0.693 nan 8.190 nan 0.000 0.426 340 L N 5.110 126.452 121.223 0.200 0.000 2.416 340 L HA 0.560 4.903 4.340 0.006 0.000 0.272 340 L C -0.053 176.897 176.870 0.133 0.000 1.161 340 L CA 0.452 55.443 54.840 0.250 0.000 0.845 340 L CB 0.568 42.765 42.059 0.230 0.000 1.119 340 L HN 0.784 nan 8.230 nan 0.000 0.464 341 I N -0.798 119.852 120.570 0.133 0.000 3.239 341 I HA 0.530 4.703 4.170 0.006 0.000 0.314 341 I C 0.491 176.665 176.117 0.095 0.000 1.126 341 I CA -1.093 60.264 61.300 0.096 0.000 0.973 341 I CB 1.836 39.889 38.000 0.089 0.000 1.252 341 I HN 0.483 nan 8.210 nan 0.000 0.463 342 S N 2.203 117.950 115.700 0.078 0.000 3.447 342 S HA -0.217 4.256 4.470 0.006 0.000 0.371 342 S C 0.513 175.154 174.600 0.069 0.000 0.951 342 S CA 1.418 59.660 58.200 0.071 0.000 1.269 342 S CB -1.522 61.717 63.200 0.065 0.000 0.919 342 S HN 0.993 nan 8.310 nan 0.000 0.516 343 E N -1.232 119.007 120.200 0.064 0.000 2.297 343 E HA -0.266 4.088 4.350 0.006 0.000 0.228 343 E C 1.105 177.747 176.600 0.070 0.000 1.213 343 E CA 1.150 57.584 56.400 0.058 0.000 0.712 343 E CB -1.846 27.882 29.700 0.047 0.000 1.202 343 E HN 1.874 nan 8.360 nan 0.000 0.376 344 G N -0.119 108.736 108.800 0.091 0.000 2.205 344 G HA2 -0.418 3.545 3.960 0.006 0.000 0.261 344 G HA3 -0.418 3.545 3.960 0.006 0.000 0.261 344 G C 0.806 175.774 174.900 0.114 0.000 0.980 344 G CA 0.737 45.901 45.100 0.107 0.000 0.632 344 G HN 0.451 nan 8.290 nan 0.000 0.533 345 Q N -0.029 119.834 119.800 0.105 0.000 2.378 345 Q HA 0.316 4.659 4.340 0.006 0.000 0.205 345 Q C 1.536 177.632 176.000 0.159 0.000 0.954 345 Q CA 0.831 56.700 55.803 0.110 0.000 0.901 345 Q CB 0.284 29.070 28.738 0.080 0.000 0.981 345 Q HN 0.672 nan 8.270 nan 0.000 0.483 346 G N -0.338 108.570 108.800 0.180 0.000 2.658 346 G HA2 0.543 4.507 3.960 0.006 0.000 0.292 346 G HA3 0.543 4.507 3.960 0.006 0.000 0.292 346 G C -1.954 173.129 174.900 0.305 0.000 1.320 346 G CA -0.522 44.723 45.100 0.243 0.000 0.933 346 G HN 0.089 nan 8.290 nan 0.000 0.476 347 F N 0.666 120.695 119.950 0.132 0.000 2.617 347 F HA 0.637 5.169 4.527 0.008 0.000 0.325 347 F C -0.537 175.343 175.800 0.133 0.000 1.179 347 F CA -0.986 57.085 58.000 0.119 0.000 0.965 347 F CB 2.128 41.179 39.000 0.084 0.000 1.232 347 F HN 0.416 nan 8.300 nan 0.000 0.461 348 M N 5.671 125.103 119.600 -0.281 0.000 2.129 348 M HA 0.368 4.852 4.480 0.006 0.000 0.348 348 M C -0.309 175.817 176.300 -0.290 0.000 1.116 348 M CA -0.179 55.042 55.300 -0.131 0.000 1.022 348 M CB 1.199 33.834 32.600 0.059 0.000 1.599 348 M HN 0.678 nan 8.290 nan 0.000 0.449 349 T N 4.203 118.708 114.554 -0.082 0.000 2.940 349 T HA 0.033 4.386 4.350 0.006 0.000 0.309 349 T C 1.194 175.902 174.700 0.014 0.000 1.056 349 T CA 0.061 62.149 62.100 -0.020 0.000 1.137 349 T CB 0.668 69.636 68.868 0.167 0.000 0.976 349 T HN 0.749 nan 8.240 nan 0.000 0.547 350 R N 1.658 122.057 120.500 -0.168 0.000 2.096 350 R HA -0.123 4.220 4.340 0.006 0.000 0.235 350 R C 2.009 178.239 176.300 -0.117 0.000 1.127 350 R CA 1.460 57.338 56.100 -0.370 0.000 0.968 350 R CB -0.033 29.748 30.300 -0.865 0.000 0.861 350 R HN 0.584 nan 8.270 nan 0.000 0.440 351 E N 0.031 120.217 120.200 -0.023 0.000 2.051 351 E HA -0.192 4.161 4.350 0.006 0.000 0.192 351 E C 1.494 178.163 176.600 0.114 0.000 0.991 351 E CA 1.353 57.780 56.400 0.045 0.000 0.799 351 E CB -0.396 29.352 29.700 0.080 0.000 0.748 351 E HN 0.349 nan 8.360 nan 0.000 0.449 352 F N 0.561 120.532 119.950 0.034 0.000 2.075 352 F HA -0.131 4.399 4.527 0.005 0.000 0.297 352 F C 1.893 177.731 175.800 0.063 0.000 1.113 352 F CA 1.388 59.416 58.000 0.047 0.000 1.218 352 F CB -0.525 38.503 39.000 0.047 0.000 0.984 352 F HN 0.030 nan 8.300 nan 0.000 0.472 353 L N 0.271 121.486 121.223 -0.013 0.000 2.189 353 L HA -0.257 4.087 4.340 0.006 0.000 0.214 353 L C 2.418 179.269 176.870 -0.031 0.000 1.097 353 L CA 1.693 56.506 54.840 -0.046 0.000 0.764 353 L CB -0.537 41.642 42.059 0.200 0.000 0.900 353 L HN 0.189 nan 8.230 nan 0.000 0.436 354 K N -0.697 119.694 120.400 -0.014 0.000 2.400 354 K HA -0.036 4.288 4.320 0.006 0.000 0.194 354 K C 1.908 178.491 176.600 -0.029 0.000 1.033 354 K CA 0.840 57.131 56.287 0.006 0.000 1.021 354 K CB 0.266 32.773 32.500 0.012 0.000 0.808 354 K HN 0.295 nan 8.250 nan 0.000 0.505 355 S N -0.069 115.578 115.700 -0.089 0.000 2.575 355 S HA 0.152 4.626 4.470 0.006 0.000 0.215 355 S C 0.692 175.226 174.600 -0.110 0.000 0.966 355 S CA -0.499 57.654 58.200 -0.078 0.000 0.911 355 S CB -0.217 62.954 63.200 -0.049 0.000 0.780 355 S HN 0.095 nan 8.310 nan 0.000 0.514 356 L N 2.288 123.420 121.223 -0.152 0.000 2.467 356 L HA 0.263 4.606 4.340 0.006 0.000 0.270 356 L C 1.175 178.067 176.870 0.038 0.000 1.205 356 L CA -0.576 54.210 54.840 -0.090 0.000 0.828 356 L CB 0.292 42.312 42.059 -0.065 0.000 1.101 356 L HN 0.289 nan 8.230 nan 0.000 0.479 357 R N 1.899 122.451 120.500 0.086 0.000 2.678 357 R HA -0.028 4.315 4.340 0.006 0.000 0.264 357 R C -0.393 175.992 176.300 0.142 0.000 0.995 357 R CA -0.003 56.169 56.100 0.121 0.000 1.098 357 R CB 0.404 30.803 30.300 0.165 0.000 0.949 357 R HN 0.475 nan 8.270 nan 0.000 0.422 358 K N 4.846 125.261 120.400 0.026 0.000 2.326 358 K HA 0.103 4.427 4.320 0.006 0.000 0.275 358 K C -1.657 174.823 176.600 -0.199 0.000 1.018 358 K CA -1.199 55.039 56.287 -0.082 0.000 0.962 358 K CB 0.724 33.170 32.500 -0.090 0.000 0.953 358 K HN 0.516 nan 8.250 nan 0.000 0.475 359 P HA 0.062 nan 4.420 nan 0.000 0.263 359 P C 0.048 177.067 177.300 -0.469 0.000 1.448 359 P CA 0.086 62.922 63.100 -0.440 0.000 0.983 359 P CB 0.205 31.595 31.700 -0.516 0.000 1.481 360 F N 1.253 121.193 119.950 -0.017 0.000 2.186 360 F HA 0.037 4.567 4.527 0.005 0.000 0.299 360 F C 2.634 178.536 175.800 0.170 0.000 1.090 360 F CA 1.710 59.868 58.000 0.263 0.000 1.307 360 F CB -1.659 37.468 39.000 0.211 0.000 1.019 360 F HN 0.029 nan 8.300 nan 0.000 0.489 361 G N -0.839 108.073 108.800 0.187 0.000 2.501 361 G HA2 -0.202 3.761 3.960 0.006 0.000 0.220 361 G HA3 -0.202 3.761 3.960 0.006 0.000 0.220 361 G C 1.194 176.131 174.900 0.062 0.000 1.114 361 G CA 1.084 46.240 45.100 0.095 0.000 0.757 361 G HN 0.298 nan 8.290 nan 0.000 0.559 362 D N -0.875 119.506 120.400 -0.031 0.000 2.369 362 D HA 0.116 4.759 4.640 0.006 0.000 0.211 362 D C 1.287 177.552 176.300 -0.058 0.000 1.077 362 D CA -0.317 53.634 54.000 -0.082 0.000 0.842 362 D CB 0.175 40.856 40.800 -0.199 0.000 0.947 362 D HN 0.238 nan 8.370 nan 0.000 0.509 363 F N 0.701 120.733 119.950 0.138 0.000 2.206 363 F HA -0.047 4.483 4.527 0.005 0.000 0.298 363 F C 2.315 178.217 175.800 0.170 0.000 1.090 363 F CA 0.892 59.009 58.000 0.194 0.000 1.323 363 F CB 0.021 39.224 39.000 0.339 0.000 1.028 363 F HN -0.056 nan 8.300 nan 0.000 0.492 364 M N -1.038 118.780 119.600 0.363 0.000 2.486 364 M HA -0.000 4.483 4.480 0.006 0.000 0.264 364 M C 1.946 178.427 176.300 0.300 0.000 1.125 364 M CA 0.667 56.124 55.300 0.261 0.000 1.144 364 M CB -0.861 31.926 32.600 0.311 0.000 1.353 364 M HN -0.013 nan 8.290 nan 0.000 0.466 365 E N 0.854 121.245 120.200 0.318 0.000 2.086 365 E HA -0.201 4.153 4.350 0.006 0.000 0.205 365 E C -0.581 176.155 176.600 0.227 0.000 1.027 365 E CA 1.818 58.396 56.400 0.297 0.000 0.830 365 E CB -1.817 27.975 29.700 0.154 0.000 0.751 365 E HN 0.303 nan 8.360 nan 0.000 0.456 366 P HA -0.127 nan 4.420 nan 0.000 0.218 366 P C 1.084 178.416 177.300 0.053 0.000 1.148 366 P CA 1.610 64.750 63.100 0.067 0.000 0.822 366 P CB 0.054 31.757 31.700 0.006 0.000 0.784 367 K N -1.706 118.688 120.400 -0.011 0.000 2.103 367 K HA -0.033 4.290 4.320 0.006 0.000 0.204 367 K C 1.705 178.311 176.600 0.011 0.000 1.052 367 K CA 1.237 57.477 56.287 -0.079 0.000 0.945 367 K CB -0.989 31.379 32.500 -0.220 0.000 0.722 367 K HN 0.094 nan 8.250 nan 0.000 0.443 368 F N 1.565 121.580 119.950 0.108 0.000 2.146 368 F HA -0.097 4.432 4.527 0.003 0.000 0.298 368 F C 1.982 177.842 175.800 0.101 0.000 1.096 368 F CA 1.259 59.320 58.000 0.101 0.000 1.275 368 F CB -0.347 38.701 39.000 0.079 0.000 1.008 368 F HN 0.089 nan 8.300 nan 0.000 0.480 369 E N -0.568 119.806 120.200 0.290 0.000 2.085 369 E HA -0.267 4.086 4.350 0.006 0.000 0.194 369 E C 2.065 178.785 176.600 0.200 0.000 0.994 369 E CA 1.585 58.106 56.400 0.202 0.000 0.801 369 E CB -0.475 29.321 29.700 0.161 0.000 0.743 369 E HN 0.420 nan 8.360 nan 0.000 0.453 370 F N 1.502 121.496 119.950 0.073 0.000 2.113 370 F HA -0.097 4.435 4.527 0.008 0.000 0.297 370 F C 2.233 178.108 175.800 0.125 0.000 1.103 370 F CA 1.363 59.404 58.000 0.069 0.000 1.248 370 F CB -0.538 38.462 39.000 -0.000 0.000 0.999 370 F HN -0.067 nan 8.300 nan 0.000 0.475 371 A N 0.248 123.039 122.820 -0.049 0.000 1.917 371 A HA -0.174 4.149 4.320 0.006 0.000 0.219 371 A C 2.355 179.918 177.584 -0.034 0.000 1.182 371 A CA 2.185 54.163 52.037 -0.097 0.000 0.633 371 A CB -1.523 17.521 19.000 0.073 0.000 0.819 371 A HN 0.318 nan 8.150 nan 0.000 0.448 372 V N -0.039 119.903 119.914 0.046 0.000 2.332 372 V HA -0.303 3.820 4.120 0.006 0.000 0.248 372 V C 2.496 178.583 176.094 -0.013 0.000 1.055 372 V CA 2.534 64.861 62.300 0.045 0.000 1.038 372 V CB -0.596 31.273 31.823 0.076 0.000 0.651 372 V HN 0.597 nan 8.190 nan 0.000 0.450 373 K N -1.254 119.122 120.400 -0.041 0.000 2.076 373 K HA -0.062 4.261 4.320 0.006 0.000 0.204 373 K C 2.090 178.614 176.600 -0.126 0.000 1.051 373 K CA 1.305 57.557 56.287 -0.059 0.000 0.949 373 K CB -0.275 32.218 32.500 -0.011 0.000 0.726 373 K HN 0.392 nan 8.250 nan 0.000 0.443 374 F N 2.967 122.662 119.950 -0.425 0.000 2.134 374 F HA -0.154 4.376 4.527 0.006 0.000 0.299 374 F C 1.628 177.263 175.800 -0.276 0.000 1.097 374 F CA 1.364 59.080 58.000 -0.472 0.000 1.264 374 F CB -0.122 38.310 39.000 -0.947 0.000 1.001 374 F HN 0.008 nan 8.300 nan 0.000 0.479 375 N N 0.698 119.344 118.700 -0.089 0.000 2.364 375 N HA -0.118 4.626 4.740 0.006 0.000 0.183 375 N C 1.810 177.230 175.510 -0.149 0.000 1.022 375 N CA 1.047 54.045 53.050 -0.086 0.000 0.883 375 N CB -0.638 37.855 38.487 0.010 0.000 0.965 375 N HN 0.398 nan 8.380 nan 0.000 0.438 376 A N 0.409 123.134 122.820 -0.158 0.000 2.121 376 A HA 0.008 4.331 4.320 0.006 0.000 0.218 376 A C 2.094 179.558 177.584 -0.201 0.000 1.154 376 A CA 0.539 52.491 52.037 -0.140 0.000 0.679 376 A CB -0.448 18.488 19.000 -0.107 0.000 0.795 376 A HN 0.232 nan 8.150 nan 0.000 0.458 377 L N -1.294 119.734 121.223 -0.325 0.000 2.395 377 L HA -0.036 4.307 4.340 0.006 0.000 0.218 377 L C 0.366 177.032 176.870 -0.340 0.000 1.130 377 L CA 0.691 55.300 54.840 -0.385 0.000 0.826 377 L CB -0.537 41.165 42.059 -0.596 0.000 0.941 377 L HN 0.481 nan 8.230 nan 0.000 0.451 378 E N 0.436 120.482 120.200 -0.257 0.000 2.416 378 E HA -0.199 4.154 4.350 0.006 0.000 0.249 378 E C -0.344 176.184 176.600 -0.120 0.000 1.124 378 E CA -0.016 56.298 56.400 -0.142 0.000 0.732 378 E CB -1.742 27.914 29.700 -0.073 0.000 1.286 378 E HN 0.423 nan 8.360 nan 0.000 0.394 379 L N 1.203 122.306 121.223 -0.200 0.000 2.417 379 L HA 0.269 4.612 4.340 0.006 0.000 0.268 379 L C 0.917 177.779 176.870 -0.014 0.000 1.158 379 L CA -0.247 54.519 54.840 -0.123 0.000 0.819 379 L CB 0.329 42.262 42.059 -0.209 0.000 1.112 379 L HN 0.125 nan 8.230 nan 0.000 0.458 380 D N -0.920 119.490 120.400 0.016 0.000 2.494 380 D HA 0.154 4.798 4.640 0.006 0.000 0.259 380 D C 0.287 176.548 176.300 -0.065 0.000 1.109 380 D CA -0.685 53.309 54.000 -0.010 0.000 1.040 380 D CB 0.734 41.514 40.800 -0.034 0.000 1.175 380 D HN 0.342 nan 8.370 nan 0.000 0.584 381 D N -0.421 119.948 120.400 -0.053 0.000 2.133 381 D HA -0.199 4.445 4.640 0.006 0.000 0.195 381 D C 1.965 177.992 176.300 -0.454 0.000 0.997 381 D CA 2.107 56.023 54.000 -0.140 0.000 0.840 381 D CB -0.296 40.639 40.800 0.226 0.000 0.947 381 D HN 0.514 nan 8.370 nan 0.000 0.452 382 S N 0.670 115.979 115.700 -0.653 0.000 2.419 382 S HA -0.148 4.325 4.470 0.006 0.000 0.233 382 S C 1.478 175.862 174.600 -0.361 0.000 1.016 382 S CA 0.963 58.638 58.200 -0.875 0.000 0.974 382 S CB -0.010 62.560 63.200 -1.050 0.000 0.786 382 S HN 0.092 nan 8.310 nan 0.000 0.492 383 D N 1.986 122.255 120.400 -0.218 0.000 2.120 383 D HA 0.084 4.727 4.640 0.006 0.000 0.202 383 D C 2.078 178.374 176.300 -0.006 0.000 0.972 383 D CA 0.937 54.898 54.000 -0.065 0.000 0.837 383 D CB -0.428 40.365 40.800 -0.012 0.000 0.989 383 D HN 0.368 nan 8.370 nan 0.000 0.469 384 L N 1.142 122.338 121.223 -0.044 0.000 2.079 384 L HA -0.175 4.168 4.340 0.006 0.000 0.210 384 L C 2.626 179.497 176.870 0.002 0.000 1.081 384 L CA 1.035 55.918 54.840 0.072 0.000 0.752 384 L CB -0.507 41.585 42.059 0.055 0.000 0.896 384 L HN -0.036 nan 8.230 nan 0.000 0.433 385 A N 0.749 123.389 122.820 -0.300 0.000 1.873 385 A HA -0.229 4.095 4.320 0.006 0.000 0.218 385 A C 2.187 179.881 177.584 0.183 0.000 1.193 385 A CA 2.027 53.972 52.037 -0.155 0.000 0.629 385 A CB -0.746 18.162 19.000 -0.152 0.000 0.826 385 A HN 0.413 nan 8.150 nan 0.000 0.447 386 I N -2.188 118.481 120.570 0.164 0.000 2.439 386 I HA -0.145 4.028 4.170 0.006 0.000 0.251 386 I C 2.330 178.612 176.117 0.275 0.000 1.139 386 I CA 1.118 62.553 61.300 0.224 0.000 1.438 386 I CB -0.372 37.737 38.000 0.181 0.000 1.085 386 I HN 0.392 nan 8.210 nan 0.000 0.427 387 F N 2.781 122.805 119.950 0.123 0.000 2.134 387 F HA -0.185 4.346 4.527 0.006 0.000 0.299 387 F C 2.301 178.187 175.800 0.143 0.000 1.097 387 F CA 1.638 59.720 58.000 0.137 0.000 1.264 387 F CB -0.378 38.709 39.000 0.144 0.000 1.001 387 F HN 0.040 nan 8.300 nan 0.000 0.479 388 I N -1.189 119.396 120.570 0.026 0.000 2.493 388 I HA -0.014 4.160 4.170 0.006 0.000 0.254 388 I C 2.254 178.402 176.117 0.052 0.000 1.160 388 I CA 1.317 62.567 61.300 -0.083 0.000 1.445 388 I CB -1.277 36.737 38.000 0.024 0.000 1.086 388 I HN 0.086 nan 8.210 nan 0.000 0.433 389 A N 1.589 124.529 122.820 0.200 0.000 1.898 389 A HA -0.065 4.259 4.320 0.006 0.000 0.216 389 A C 2.426 180.052 177.584 0.070 0.000 1.181 389 A CA 1.906 54.045 52.037 0.170 0.000 0.620 389 A CB -1.040 18.081 19.000 0.202 0.000 0.819 389 A HN 0.328 nan 8.150 nan 0.000 0.442 390 V N 0.297 120.246 119.914 0.059 0.000 2.343 390 V HA -0.270 3.853 4.120 0.006 0.000 0.247 390 V C 2.419 178.490 176.094 -0.038 0.000 1.051 390 V CA 1.991 64.317 62.300 0.044 0.000 1.036 390 V CB -0.615 31.274 31.823 0.109 0.000 0.654 390 V HN 0.573 nan 8.190 nan 0.000 0.451 391 I N -0.375 120.093 120.570 -0.171 0.000 2.179 391 I HA -0.276 3.897 4.170 0.006 0.000 0.242 391 I C 2.269 178.349 176.117 -0.062 0.000 1.088 391 I CA 1.886 63.077 61.300 -0.182 0.000 1.357 391 I CB -0.315 37.492 38.000 -0.322 0.000 1.051 391 I HN 0.253 nan 8.210 nan 0.000 0.409 392 I N 0.283 120.832 120.570 -0.035 0.000 2.226 392 I HA -0.243 3.931 4.170 0.006 0.000 0.245 392 I C 1.103 177.262 176.117 0.071 0.000 1.100 392 I CA 1.252 62.557 61.300 0.008 0.000 1.374 392 I CB -0.162 37.812 38.000 -0.044 0.000 1.057 392 I HN 0.134 nan 8.210 nan 0.000 0.413 393 L N 1.432 122.699 121.223 0.073 0.000 2.648 393 L HA 0.145 4.488 4.340 0.006 0.000 0.238 393 L C 0.048 176.958 176.870 0.067 0.000 1.316 393 L CA 0.103 55.005 54.840 0.103 0.000 1.241 393 L CB -0.277 41.852 42.059 0.116 0.000 1.499 393 L HN -0.010 nan 8.230 nan 0.000 0.411 394 S N -0.001 115.731 115.700 0.053 0.000 2.422 394 S HA 0.263 4.737 4.470 0.006 0.000 0.298 394 S C 1.322 175.935 174.600 0.022 0.000 1.118 394 S CA -0.461 57.757 58.200 0.029 0.000 1.083 394 S CB 1.538 64.745 63.200 0.012 0.000 0.971 394 S HN 0.590 nan 8.310 nan 0.000 0.478 395 G N 1.764 110.575 108.800 0.019 0.000 2.776 395 G HA2 -0.097 3.867 3.960 0.006 0.000 0.209 395 G HA3 -0.097 3.867 3.960 0.006 0.000 0.209 395 G C 0.730 175.623 174.900 -0.012 0.000 1.145 395 G CA 0.114 45.219 45.100 0.009 0.000 0.791 395 G HN 0.805 nan 8.290 nan 0.000 0.530 396 D N 0.010 120.395 120.400 -0.024 0.000 2.395 396 D HA 0.058 4.702 4.640 0.006 0.000 0.226 396 D C 0.230 176.468 176.300 -0.103 0.000 1.146 396 D CA -0.421 53.549 54.000 -0.049 0.000 0.830 396 D CB 0.337 41.114 40.800 -0.038 0.000 0.958 396 D HN -0.047 nan 8.370 nan 0.000 0.501 397 R N 1.520 121.950 120.500 -0.117 0.000 2.441 397 R HA 0.350 4.694 4.340 0.006 0.000 0.284 397 R C -2.402 173.744 176.300 -0.256 0.000 1.070 397 R CA -2.058 53.889 56.100 -0.254 0.000 1.047 397 R CB -0.214 29.995 30.300 -0.151 0.000 1.016 397 R HN 0.066 nan 8.270 nan 0.000 0.477 398 P HA 0.064 nan 4.420 nan 0.000 0.268 398 P C 0.555 177.824 177.300 -0.052 0.000 1.204 398 P CA 0.638 63.610 63.100 -0.214 0.000 0.768 398 P CB 0.540 32.097 31.700 -0.238 0.000 0.842 399 G N 2.067 110.861 108.800 -0.010 0.000 2.159 399 G HA2 -0.257 3.706 3.960 0.006 0.000 0.256 399 G HA3 -0.257 3.706 3.960 0.006 0.000 0.256 399 G C -0.002 174.911 174.900 0.022 0.000 0.977 399 G CA -0.438 44.678 45.100 0.027 0.000 0.652 399 G HN 0.460 nan 8.290 nan 0.000 0.531 400 L N 0.677 121.902 121.223 0.004 0.000 2.462 400 L HA 0.257 4.600 4.340 0.006 0.000 0.272 400 L C 2.143 179.013 176.870 -0.001 0.000 1.166 400 L CA -0.532 54.310 54.840 0.005 0.000 0.880 400 L CB 0.593 42.650 42.059 -0.004 0.000 1.142 400 L HN 0.118 nan 8.230 nan 0.000 0.473 401 L N 2.836 124.058 121.223 -0.002 0.000 2.007 401 L HA -0.056 4.287 4.340 0.006 0.000 0.205 401 L C 0.441 177.306 176.870 -0.009 0.000 1.073 401 L CA 1.261 56.097 54.840 -0.006 0.000 0.744 401 L CB -0.188 41.865 42.059 -0.009 0.000 0.898 401 L HN 0.690 nan 8.230 nan 0.000 0.435 402 N N -0.616 118.075 118.700 -0.014 0.000 2.626 402 N HA 0.192 4.936 4.740 0.006 0.000 0.242 402 N C 0.511 176.014 175.510 -0.011 0.000 1.005 402 N CA -0.359 52.682 53.050 -0.014 0.000 0.905 402 N CB 2.208 40.682 38.487 -0.020 0.000 1.128 402 N HN -0.132 nan 8.380 nan 0.000 0.512 403 V N 1.876 121.787 119.914 -0.006 0.000 2.591 403 V HA -0.178 3.946 4.120 0.006 0.000 0.249 403 V C 2.369 178.465 176.094 0.003 0.000 1.053 403 V CA 1.491 63.790 62.300 -0.002 0.000 1.068 403 V CB -0.222 31.600 31.823 -0.002 0.000 0.689 403 V HN 0.546 nan 8.190 nan 0.000 0.462 404 K N 1.276 121.676 120.400 0.001 0.000 1.991 404 K HA -0.156 4.167 4.320 0.006 0.000 0.212 404 K C -0.242 176.361 176.600 0.006 0.000 1.049 404 K CA 2.179 58.468 56.287 0.004 0.000 0.932 404 K CB -1.637 30.864 32.500 0.002 0.000 0.717 404 K HN 0.328 nan 8.250 nan 0.000 0.441 405 P HA -0.134 nan 4.420 nan 0.000 0.216 405 P C 1.136 178.441 177.300 0.009 0.000 1.150 405 P CA 1.419 64.518 63.100 -0.002 0.000 0.843 405 P CB -0.015 31.675 31.700 -0.016 0.000 0.787 406 I N -0.552 120.024 120.570 0.010 0.000 2.202 406 I HA -0.213 3.961 4.170 0.006 0.000 0.242 406 I C 2.236 178.377 176.117 0.039 0.000 1.091 406 I CA 1.514 62.831 61.300 0.029 0.000 1.368 406 I CB -0.654 37.362 38.000 0.027 0.000 1.058 406 I HN -0.004 nan 8.210 nan 0.000 0.410 407 E N 0.793 121.012 120.200 0.031 0.000 2.110 407 E HA -0.218 4.136 4.350 0.006 0.000 0.193 407 E C 1.687 178.311 176.600 0.040 0.000 0.988 407 E CA 1.175 57.597 56.400 0.036 0.000 0.804 407 E CB -0.082 29.634 29.700 0.028 0.000 0.745 407 E HN 0.451 nan 8.360 nan 0.000 0.458 408 D N 0.722 121.141 120.400 0.032 0.000 2.144 408 D HA -0.141 4.503 4.640 0.006 0.000 0.199 408 D C 1.994 178.319 176.300 0.041 0.000 0.984 408 D CA 0.905 54.925 54.000 0.032 0.000 0.834 408 D CB -0.095 40.719 40.800 0.022 0.000 0.955 408 D HN 0.220 nan 8.370 nan 0.000 0.465 409 I N 0.599 121.196 120.570 0.046 0.000 2.233 409 I HA -0.239 3.934 4.170 0.006 0.000 0.243 409 I C 2.655 178.815 176.117 0.071 0.000 1.093 409 I CA 0.836 62.171 61.300 0.058 0.000 1.380 409 I CB -0.251 37.791 38.000 0.070 0.000 1.067 409 I HN -0.032 nan 8.210 nan 0.000 0.413 410 Q N 0.755 120.599 119.800 0.074 0.000 2.135 410 Q HA -0.294 4.050 4.340 0.006 0.000 0.204 410 Q C 1.951 178.007 176.000 0.093 0.000 0.981 410 Q CA 1.892 57.745 55.803 0.084 0.000 0.856 410 Q CB -0.119 28.665 28.738 0.076 0.000 0.902 410 Q HN 0.434 nan 8.270 nan 0.000 0.425 411 D N 0.075 120.523 120.400 0.078 0.000 2.123 411 D HA -0.197 4.446 4.640 0.006 0.000 0.196 411 D C 1.611 177.959 176.300 0.080 0.000 0.992 411 D CA 1.320 55.367 54.000 0.080 0.000 0.833 411 D CB -0.123 40.713 40.800 0.059 0.000 0.954 411 D HN 0.236 nan 8.370 nan 0.000 0.455 412 N N -0.051 118.690 118.700 0.069 0.000 2.188 412 N HA -0.068 4.676 4.740 0.006 0.000 0.184 412 N C 2.153 177.711 175.510 0.079 0.000 1.018 412 N CA 0.647 53.734 53.050 0.062 0.000 0.858 412 N CB -0.294 38.224 38.487 0.052 0.000 0.989 412 N HN 0.228 nan 8.380 nan 0.000 0.426 413 L N -0.152 121.130 121.223 0.098 0.000 2.056 413 L HA -0.071 4.273 4.340 0.006 0.000 0.207 413 L C 2.182 179.145 176.870 0.155 0.000 1.078 413 L CA 0.654 55.568 54.840 0.123 0.000 0.749 413 L CB -0.394 41.742 42.059 0.129 0.000 0.901 413 L HN 0.183 nan 8.230 nan 0.000 0.433 414 L N -0.725 120.604 121.223 0.177 0.000 2.046 414 L HA -0.255 4.088 4.340 0.006 0.000 0.208 414 L C 2.709 179.678 176.870 0.164 0.000 1.077 414 L CA 1.283 56.287 54.840 0.273 0.000 0.747 414 L CB -0.432 41.804 42.059 0.295 0.000 0.896 414 L HN 0.344 nan 8.230 nan 0.000 0.432 415 Q N -0.571 119.280 119.800 0.084 0.000 2.084 415 Q HA -0.220 4.123 4.340 0.006 0.000 0.202 415 Q C 2.327 178.312 176.000 -0.024 0.000 0.978 415 Q CA 1.694 57.498 55.803 0.001 0.000 0.844 415 Q CB -0.090 28.659 28.738 0.017 0.000 0.898 415 Q HN 0.577 nan 8.270 nan 0.000 0.426 416 A N 0.297 123.136 122.820 0.031 0.000 1.897 416 A HA -0.153 4.171 4.320 0.006 0.000 0.215 416 A C 1.920 179.522 177.584 0.030 0.000 1.181 416 A CA 0.967 53.024 52.037 0.034 0.000 0.620 416 A CB -0.563 18.480 19.000 0.072 0.000 0.821 416 A HN 0.411 nan 8.150 nan 0.000 0.443 417 L N 0.289 121.562 121.223 0.084 0.000 2.017 417 L HA -0.149 4.195 4.340 0.006 0.000 0.208 417 L C 2.268 179.123 176.870 -0.025 0.000 1.073 417 L CA 2.724 57.643 54.840 0.132 0.000 0.745 417 L CB -0.711 41.553 42.059 0.341 0.000 0.894 417 L HN 0.618 nan 8.230 nan 0.000 0.432 418 E N -0.566 119.433 120.200 -0.334 0.000 2.058 418 E HA -0.272 4.081 4.350 0.006 0.000 0.194 418 E C 2.324 178.724 176.600 -0.334 0.000 0.997 418 E CA 1.819 57.750 56.400 -0.782 0.000 0.801 418 E CB -0.356 28.720 29.700 -1.040 0.000 0.746 418 E HN 0.580 nan 8.360 nan 0.000 0.450 419 L N 0.570 121.673 121.223 -0.199 0.000 2.046 419 L HA -0.235 4.108 4.340 0.006 0.000 0.208 419 L C 2.780 179.609 176.870 -0.069 0.000 1.077 419 L CA 1.812 56.586 54.840 -0.111 0.000 0.747 419 L CB -0.343 41.674 42.059 -0.071 0.000 0.896 419 L HN 0.312 nan 8.230 nan 0.000 0.432 420 Q N 0.030 119.803 119.800 -0.045 0.000 2.061 420 Q HA -0.249 4.095 4.340 0.006 0.000 0.204 420 Q C 1.992 177.994 176.000 0.004 0.000 0.984 420 Q CA 1.950 57.742 55.803 -0.020 0.000 0.846 420 Q CB -0.401 28.338 28.738 0.002 0.000 0.902 420 Q HN 0.339 nan 8.270 nan 0.000 0.421 421 L N 0.928 122.166 121.223 0.026 0.000 2.046 421 L HA -0.121 4.223 4.340 0.006 0.000 0.208 421 L C 2.361 179.271 176.870 0.065 0.000 1.077 421 L CA 2.111 57.007 54.840 0.093 0.000 0.747 421 L CB -1.058 41.049 42.059 0.081 0.000 0.896 421 L HN 0.359 nan 8.230 nan 0.000 0.432 422 K N -0.396 119.997 120.400 -0.012 0.000 2.032 422 K HA -0.177 4.146 4.320 0.006 0.000 0.209 422 K C 2.099 178.688 176.600 -0.018 0.000 1.048 422 K CA 1.489 57.763 56.287 -0.021 0.000 0.927 422 K CB -0.134 32.331 32.500 -0.058 0.000 0.712 422 K HN 0.260 nan 8.250 nan 0.000 0.441 423 L N 0.506 121.709 121.223 -0.034 0.000 2.095 423 L HA -0.087 4.257 4.340 0.006 0.000 0.204 423 L C 2.282 179.102 176.870 -0.083 0.000 1.080 423 L CA 0.992 55.802 54.840 -0.049 0.000 0.759 423 L CB -0.402 41.627 42.059 -0.050 0.000 0.914 423 L HN 0.269 nan 8.230 nan 0.000 0.439 424 N N -1.066 117.567 118.700 -0.110 0.000 2.409 424 N HA -0.107 4.636 4.740 0.006 0.000 0.179 424 N C 0.403 175.608 175.510 -0.509 0.000 1.032 424 N CA 0.844 53.728 53.050 -0.277 0.000 0.898 424 N CB 0.275 38.594 38.487 -0.279 0.000 0.971 424 N HN 0.274 nan 8.380 nan 0.000 0.441 425 H N -0.957 118.081 119.070 -0.054 0.000 2.511 425 H HA 0.202 4.763 4.556 0.009 0.000 0.228 425 H C -1.809 173.494 175.328 -0.041 0.000 1.424 425 H CA -1.122 54.896 56.048 -0.050 0.000 1.321 425 H CB 1.304 31.031 29.762 -0.057 0.000 1.720 425 H HN 0.275 nan 8.280 nan 0.000 0.512 426 P HA -0.163 nan 4.420 nan 0.000 0.217 426 P C 0.875 178.186 177.300 0.018 0.000 1.148 426 P CA 1.226 64.332 63.100 0.010 0.000 0.828 426 P CB 0.626 32.318 31.700 -0.014 0.000 0.783 427 E N -0.637 119.577 120.200 0.024 0.000 2.465 427 E HA 0.104 4.457 4.350 0.006 0.000 0.191 427 E C 0.317 176.929 176.600 0.019 0.000 1.053 427 E CA 0.059 56.468 56.400 0.017 0.000 0.869 427 E CB -0.341 29.364 29.700 0.009 0.000 0.977 427 E HN -0.004 nan 8.360 nan 0.000 0.483 428 S N 0.222 115.941 115.700 0.033 0.000 2.512 428 S HA 0.229 4.703 4.470 0.006 0.000 0.291 428 S C -0.353 174.244 174.600 -0.004 0.000 1.151 428 S CA -0.463 57.739 58.200 0.003 0.000 1.120 428 S CB 0.238 63.425 63.200 -0.022 0.000 1.029 428 S HN 0.065 nan 8.310 nan 0.000 0.485 429 S N 3.614 119.311 115.700 -0.005 0.000 2.515 429 S HA 0.080 4.553 4.470 0.006 0.000 0.285 429 S C 0.515 175.116 174.600 0.001 0.000 1.265 429 S CA 0.336 58.537 58.200 0.001 0.000 1.079 429 S CB -0.050 63.150 63.200 -0.000 0.000 0.877 429 S HN 0.808 nan 8.310 nan 0.000 0.493 430 Q N 1.588 121.402 119.800 0.024 0.000 2.494 430 Q HA -0.212 4.132 4.340 0.006 0.000 0.266 430 Q C 0.583 176.599 176.000 0.027 0.000 1.053 430 Q CA 0.671 56.499 55.803 0.043 0.000 1.029 430 Q CB -2.116 26.637 28.738 0.025 0.000 1.423 430 Q HN 0.781 nan 8.270 nan 0.000 0.516 431 L N -0.610 120.618 121.223 0.009 0.000 2.042 431 L HA -0.116 4.227 4.340 0.006 0.000 0.210 431 L C 1.860 178.732 176.870 0.003 0.000 1.076 431 L CA 2.291 57.099 54.840 -0.053 0.000 0.749 431 L CB -0.534 41.454 42.059 -0.119 0.000 0.893 431 L HN 0.356 nan 8.230 nan 0.000 0.432 432 F N 0.537 120.439 119.950 -0.079 0.000 2.065 432 F HA -0.279 4.250 4.527 0.004 0.000 0.298 432 F C 2.345 178.126 175.800 -0.032 0.000 1.112 432 F CA 1.876 59.847 58.000 -0.048 0.000 1.212 432 F CB -0.976 38.016 39.000 -0.013 0.000 0.975 432 F HN 0.165 nan 8.300 nan 0.000 0.476 433 A N -0.070 122.723 122.820 -0.046 0.000 1.902 433 A HA -0.205 4.118 4.320 0.006 0.000 0.217 433 A C 2.267 179.776 177.584 -0.124 0.000 1.181 433 A CA 1.852 53.803 52.037 -0.144 0.000 0.623 433 A CB -0.724 18.261 19.000 -0.025 0.000 0.818 433 A HN 0.481 nan 8.150 nan 0.000 0.443 434 K N -0.955 119.393 120.400 -0.088 0.000 2.097 434 K HA -0.103 4.221 4.320 0.006 0.000 0.206 434 K C 1.880 178.407 176.600 -0.121 0.000 1.049 434 K CA 1.298 57.530 56.287 -0.091 0.000 0.933 434 K CB -0.294 32.147 32.500 -0.098 0.000 0.717 434 K HN 0.415 nan 8.250 nan 0.000 0.442 435 L N 1.271 122.383 121.223 -0.185 0.000 2.056 435 L HA -0.100 4.244 4.340 0.006 0.000 0.207 435 L C 1.757 178.548 176.870 -0.131 0.000 1.078 435 L CA 1.489 56.173 54.840 -0.260 0.000 0.749 435 L CB -0.339 41.487 42.059 -0.388 0.000 0.901 435 L HN 0.107 nan 8.230 nan 0.000 0.433 436 L N -0.777 120.357 121.223 -0.149 0.000 2.083 436 L HA -0.236 4.108 4.340 0.006 0.000 0.209 436 L C 2.618 179.508 176.870 0.034 0.000 1.083 436 L CA 1.322 56.132 54.840 -0.049 0.000 0.752 436 L CB -0.711 41.210 42.059 -0.231 0.000 0.899 436 L HN 0.418 nan 8.230 nan 0.000 0.433 437 Q N -0.178 119.625 119.800 0.004 0.000 2.226 437 Q HA -0.161 4.183 4.340 0.006 0.000 0.204 437 Q C 2.007 178.075 176.000 0.115 0.000 0.975 437 Q CA 0.790 56.619 55.803 0.043 0.000 0.866 437 Q CB -0.053 28.697 28.738 0.020 0.000 0.915 437 Q HN 0.364 nan 8.270 nan 0.000 0.440 438 K N 0.662 121.165 120.400 0.171 0.000 2.280 438 K HA -0.039 4.285 4.320 0.006 0.000 0.202 438 K C 1.754 178.552 176.600 0.331 0.000 1.047 438 K CA 0.879 57.363 56.287 0.327 0.000 0.942 438 K CB -0.146 32.645 32.500 0.485 0.000 0.739 438 K HN 0.346 nan 8.250 nan 0.000 0.457 439 M N 0.335 120.108 119.600 0.288 0.000 2.539 439 M HA -0.120 4.364 4.480 0.006 0.000 0.261 439 M C 1.585 177.950 176.300 0.108 0.000 1.069 439 M CA 1.165 56.594 55.300 0.214 0.000 1.081 439 M CB -0.379 32.331 32.600 0.183 0.000 1.412 439 M HN 0.022 nan 8.290 nan 0.000 0.482 440 T N 0.018 114.635 114.554 0.105 0.000 2.851 440 T HA -0.086 4.268 4.350 0.006 0.000 0.262 440 T C 1.004 175.730 174.700 0.044 0.000 1.043 440 T CA 1.419 63.557 62.100 0.064 0.000 1.140 440 T CB -0.273 68.633 68.868 0.064 0.000 0.872 440 T HN 0.429 nan 8.240 nan 0.000 0.446 441 D N 1.234 121.679 120.400 0.076 0.000 2.144 441 D HA -0.008 4.636 4.640 0.006 0.000 0.199 441 D C 1.983 178.171 176.300 -0.186 0.000 0.984 441 D CA 0.671 54.689 54.000 0.030 0.000 0.834 441 D CB -0.270 40.674 40.800 0.240 0.000 0.955 441 D HN 0.245 nan 8.370 nan 0.000 0.465 442 L N 0.095 121.170 121.223 -0.246 0.000 2.017 442 L HA -0.150 4.194 4.340 0.006 0.000 0.208 442 L C 2.498 179.294 176.870 -0.123 0.000 1.073 442 L CA 0.973 55.617 54.840 -0.327 0.000 0.745 442 L CB -0.264 41.678 42.059 -0.196 0.000 0.894 442 L HN -0.069 nan 8.230 nan 0.000 0.432 443 R N -0.006 120.469 120.500 -0.041 0.000 2.117 443 R HA -0.240 4.103 4.340 0.006 0.000 0.243 443 R C 2.340 178.642 176.300 0.002 0.000 1.143 443 R CA 1.716 57.822 56.100 0.010 0.000 0.968 443 R CB -0.309 30.005 30.300 0.022 0.000 0.863 443 R HN 0.405 nan 8.270 nan 0.000 0.444 444 Q N 0.411 120.194 119.800 -0.028 0.000 2.046 444 Q HA -0.149 4.194 4.340 0.006 0.000 0.200 444 Q C 2.046 178.016 176.000 -0.049 0.000 0.975 444 Q CA 2.081 57.869 55.803 -0.025 0.000 0.836 444 Q CB -0.224 28.501 28.738 -0.021 0.000 0.896 444 Q HN 0.620 nan 8.270 nan 0.000 0.428 445 I N -1.789 118.705 120.570 -0.127 0.000 2.361 445 I HA -0.147 4.026 4.170 0.006 0.000 0.251 445 I C 2.242 178.279 176.117 -0.133 0.000 1.133 445 I CA 1.088 62.266 61.300 -0.202 0.000 1.413 445 I CB -0.577 37.163 38.000 -0.433 0.000 1.073 445 I HN 0.164 nan 8.210 nan 0.000 0.424 446 V N 1.659 121.570 119.914 -0.005 0.000 2.323 446 V HA -0.210 3.914 4.120 0.006 0.000 0.244 446 V C 2.509 178.694 176.094 0.151 0.000 1.041 446 V CA 2.827 65.234 62.300 0.178 0.000 1.025 446 V CB -0.558 31.411 31.823 0.243 0.000 0.656 446 V HN 0.569 nan 8.190 nan 0.000 0.451 447 T N -0.101 114.506 114.554 0.089 0.000 2.720 447 T HA -0.227 4.126 4.350 0.006 0.000 0.268 447 T C 1.791 176.514 174.700 0.039 0.000 1.037 447 T CA 2.073 64.213 62.100 0.067 0.000 1.144 447 T CB -0.284 68.611 68.868 0.043 0.000 0.864 447 T HN 0.692 nan 8.240 nan 0.000 0.444 448 E N -0.302 119.912 120.200 0.024 0.000 2.110 448 E HA -0.215 4.138 4.350 0.006 0.000 0.193 448 E C 2.073 178.686 176.600 0.022 0.000 0.988 448 E CA 1.075 57.476 56.400 0.001 0.000 0.804 448 E CB -0.057 29.634 29.700 -0.015 0.000 0.745 448 E HN 0.618 nan 8.360 nan 0.000 0.458 449 H N -0.002 119.057 119.070 -0.017 0.000 2.321 449 H HA -0.116 4.444 4.556 0.007 0.000 0.300 449 H C 2.093 177.418 175.328 -0.005 0.000 1.087 449 H CA 2.276 58.351 56.048 0.044 0.000 1.319 449 H CB -0.200 29.614 29.762 0.087 0.000 1.379 449 H HN 0.148 nan 8.280 nan 0.000 0.501 450 V N -0.971 118.901 119.914 -0.070 0.000 2.490 450 V HA -0.230 3.893 4.120 0.006 0.000 0.250 450 V C 1.956 177.935 176.094 -0.192 0.000 1.061 450 V CA 2.007 64.162 62.300 -0.241 0.000 1.064 450 V CB -0.732 31.032 31.823 -0.098 0.000 0.670 450 V HN 0.467 nan 8.190 nan 0.000 0.461 451 Q N -0.050 119.680 119.800 -0.117 0.000 2.124 451 Q HA -0.036 4.307 4.340 0.006 0.000 0.202 451 Q C 2.337 178.246 176.000 -0.151 0.000 0.977 451 Q CA 1.931 57.668 55.803 -0.111 0.000 0.850 451 Q CB -0.242 28.446 28.738 -0.084 0.000 0.901 451 Q HN 0.627 nan 8.270 nan 0.000 0.429 452 L N 0.270 121.384 121.223 -0.181 0.000 2.217 452 L HA -0.147 4.196 4.340 0.006 0.000 0.211 452 L C 2.056 178.858 176.870 -0.112 0.000 1.107 452 L CA 0.605 55.304 54.840 -0.234 0.000 0.783 452 L CB -0.054 41.789 42.059 -0.360 0.000 0.919 452 L HN 0.269 nan 8.230 nan 0.000 0.442 453 L N -1.095 120.049 121.223 -0.132 0.000 2.217 453 L HA -0.184 4.160 4.340 0.006 0.000 0.211 453 L C 2.498 179.303 176.870 -0.109 0.000 1.107 453 L CA 0.887 55.661 54.840 -0.110 0.000 0.783 453 L CB -0.322 41.566 42.059 -0.284 0.000 0.919 453 L HN 0.345 nan 8.230 nan 0.000 0.442 454 Q N -0.716 119.009 119.800 -0.124 0.000 2.167 454 Q HA -0.141 4.203 4.340 0.006 0.000 0.202 454 Q C 2.353 178.293 176.000 -0.100 0.000 0.970 454 Q CA 1.158 56.904 55.803 -0.095 0.000 0.855 454 Q CB -0.041 28.645 28.738 -0.085 0.000 0.911 454 Q HN 0.365 nan 8.270 nan 0.000 0.438 455 V N 1.208 121.043 119.914 -0.131 0.000 2.307 455 V HA -0.240 3.883 4.120 0.006 0.000 0.245 455 V C 2.197 178.190 176.094 -0.167 0.000 1.045 455 V CA 1.230 63.437 62.300 -0.156 0.000 1.024 455 V CB -0.413 31.282 31.823 -0.213 0.000 0.651 455 V HN 0.355 nan 8.190 nan 0.000 0.449 456 I N 0.190 120.653 120.570 -0.178 0.000 2.208 456 I HA -0.230 3.943 4.170 0.006 0.000 0.245 456 I C 2.422 178.472 176.117 -0.112 0.000 1.097 456 I CA 1.698 62.877 61.300 -0.202 0.000 1.363 456 I CB -1.254 36.618 38.000 -0.213 0.000 1.051 456 I HN 0.387 nan 8.210 nan 0.000 0.413 457 K N 0.815 121.172 120.400 -0.072 0.000 2.211 457 K HA -0.182 4.141 4.320 0.006 0.000 0.204 457 K C 2.002 178.579 176.600 -0.037 0.000 1.047 457 K CA 1.235 57.501 56.287 -0.034 0.000 0.935 457 K CB -0.061 32.425 32.500 -0.023 0.000 0.728 457 K HN 0.415 nan 8.250 nan 0.000 0.452 458 K N -0.229 120.137 120.400 -0.057 0.000 2.242 458 K HA -0.025 4.299 4.320 0.006 0.000 0.200 458 K C 2.175 178.743 176.600 -0.054 0.000 1.050 458 K CA 1.384 57.641 56.287 -0.051 0.000 0.981 458 K CB 0.225 32.691 32.500 -0.057 0.000 0.795 458 K HN 0.206 nan 8.250 nan 0.000 0.477 459 T N -0.724 113.784 114.554 -0.078 0.000 3.035 459 T HA 0.050 4.403 4.350 0.006 0.000 0.259 459 T C 0.699 175.372 174.700 -0.044 0.000 1.078 459 T CA 0.378 62.434 62.100 -0.074 0.000 1.132 459 T CB 0.189 68.986 68.868 -0.118 0.000 0.900 459 T HN -0.104 nan 8.240 nan 0.000 0.480 460 E N 2.598 122.775 120.200 -0.038 0.000 3.406 460 E HA 0.201 4.555 4.350 0.006 0.000 0.210 460 E C 0.850 177.458 176.600 0.014 0.000 1.167 460 E CA -0.096 56.309 56.400 0.009 0.000 1.132 460 E CB 0.430 30.159 29.700 0.048 0.000 1.309 460 E HN 0.645 nan 8.360 nan 0.000 0.424 461 T N -2.057 112.501 114.554 0.007 0.000 3.098 461 T HA -0.135 4.219 4.350 0.006 0.000 0.266 461 T C 0.868 175.581 174.700 0.021 0.000 1.145 461 T CA 0.952 63.059 62.100 0.011 0.000 1.092 461 T CB -0.030 68.840 68.868 0.004 0.000 0.908 461 T HN 0.177 nan 8.240 nan 0.000 0.526 462 D N -0.351 120.066 120.400 0.027 0.000 2.379 462 D HA 0.129 4.773 4.640 0.006 0.000 0.208 462 D C 0.727 177.053 176.300 0.044 0.000 1.065 462 D CA -0.353 53.665 54.000 0.031 0.000 0.848 462 D CB -0.168 40.649 40.800 0.027 0.000 0.949 462 D HN 0.422 nan 8.370 nan 0.000 0.509 463 M N 1.516 121.151 119.600 0.057 0.000 2.180 463 M HA 0.184 4.667 4.480 0.006 0.000 0.358 463 M C -0.299 176.054 176.300 0.089 0.000 1.233 463 M CA -0.273 55.075 55.300 0.081 0.000 1.114 463 M CB 1.450 34.114 32.600 0.107 0.000 1.594 463 M HN -0.186 nan 8.290 nan 0.000 0.467 464 S N 4.255 120.013 115.700 0.097 0.000 2.565 464 S HA 0.608 5.082 4.470 0.006 0.000 0.274 464 S C -0.956 173.732 174.600 0.146 0.000 1.309 464 S CA -0.686 57.572 58.200 0.097 0.000 1.043 464 S CB 0.389 63.632 63.200 0.072 0.000 0.939 464 S HN 0.595 nan 8.310 nan 0.000 0.504 465 L N 5.150 126.457 121.223 0.139 0.000 2.356 465 L HA 0.416 4.760 4.340 0.006 0.000 0.277 465 L C 0.306 177.284 176.870 0.181 0.000 0.996 465 L CA -0.648 54.306 54.840 0.190 0.000 0.822 465 L CB 1.322 43.493 42.059 0.187 0.000 1.256 465 L HN 0.690 nan 8.230 nan 0.000 0.413 466 H N 4.601 123.742 119.070 0.119 0.000 3.034 466 H HA 0.043 4.603 4.556 0.006 0.000 0.324 466 H C -1.808 173.568 175.328 0.081 0.000 1.015 466 H CA -1.090 55.012 56.048 0.091 0.000 1.429 466 H CB 1.392 31.201 29.762 0.077 0.000 1.429 466 H HN 0.406 nan 8.280 nan 0.000 0.585 467 P HA -0.221 nan 4.420 nan 0.000 0.215 467 P C 1.810 179.248 177.300 0.230 0.000 1.157 467 P CA 0.871 64.058 63.100 0.146 0.000 0.874 467 P CB 0.195 31.902 31.700 0.012 0.000 0.790 468 L N -1.329 120.130 121.223 0.393 0.000 2.042 468 L HA -0.179 4.164 4.340 0.006 0.000 0.210 468 L C 2.015 178.907 176.870 0.036 0.000 1.076 468 L CA 1.971 56.890 54.840 0.131 0.000 0.749 468 L CB -1.434 40.619 42.059 -0.010 0.000 0.893 468 L HN -0.132 nan 8.230 nan 0.000 0.432 469 L N -0.815 120.458 121.223 0.082 0.000 2.056 469 L HA -0.176 4.167 4.340 0.006 0.000 0.207 469 L C 2.613 179.577 176.870 0.157 0.000 1.078 469 L CA 1.607 56.491 54.840 0.074 0.000 0.749 469 L CB -1.052 41.134 42.059 0.213 0.000 0.901 469 L HN 0.401 nan 8.230 nan 0.000 0.433 470 Q N -1.014 118.915 119.800 0.216 0.000 2.167 470 Q HA -0.239 4.104 4.340 0.006 0.000 0.202 470 Q C 2.056 178.132 176.000 0.126 0.000 0.970 470 Q CA 1.279 57.213 55.803 0.218 0.000 0.855 470 Q CB -0.024 28.811 28.738 0.162 0.000 0.911 470 Q HN 0.363 nan 8.270 nan 0.000 0.438 471 E N 1.001 121.238 120.200 0.063 0.000 2.204 471 E HA -0.105 4.248 4.350 0.006 0.000 0.194 471 E C 1.503 178.074 176.600 -0.048 0.000 0.989 471 E CA 0.876 57.285 56.400 0.014 0.000 0.824 471 E CB -0.021 29.684 29.700 0.007 0.000 0.756 471 E HN 0.354 nan 8.360 nan 0.000 0.477 472 I N -0.507 119.992 120.570 -0.119 0.000 2.617 472 I HA -0.161 4.012 4.170 0.006 0.000 0.256 472 I C 0.999 176.955 176.117 -0.269 0.000 1.167 472 I CA 0.520 61.672 61.300 -0.246 0.000 1.469 472 I CB -0.069 37.734 38.000 -0.328 0.000 1.098 472 I HN 0.104 nan 8.210 nan 0.000 0.436 473 Y N 1.128 121.420 120.300 -0.013 0.000 2.529 473 Y HA 0.053 4.606 4.550 0.005 0.000 0.290 473 Y C 1.602 177.492 175.900 -0.018 0.000 1.177 473 Y CA 0.127 58.214 58.100 -0.022 0.000 1.305 473 Y CB -0.550 37.913 38.460 0.005 0.000 1.047 473 Y HN 0.020 nan 8.280 nan 0.000 0.522 474 K N 1.385 121.842 120.400 0.096 0.000 2.632 474 K HA -0.038 4.285 4.320 0.006 0.000 0.196 474 K C -0.237 176.398 176.600 0.059 0.000 1.023 474 K CA 0.286 56.615 56.287 0.070 0.000 1.098 474 K CB -0.476 32.050 32.500 0.044 0.000 0.862 474 K HN 0.397 nan 8.250 nan 0.000 0.504 475 D N 0.000 120.436 120.400 0.061 0.000 6.856 475 D HA 0.000 4.643 4.640 0.006 0.000 0.175 475 D CA 0.000 54.065 54.000 0.108 0.000 0.868 475 D CB 0.000 40.823 40.800 0.039 0.000 0.688 475 D HN 0.000 nan 8.370 nan 0.000 0.683