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 3b2z_1_A DATA FIRST_RESID 215 DATA SEQUENCE SLSRFVETLV VADDKMAAFH GAGLKRYLLT VMAAAAKAFK HPSIRNPVSL DATA SEQUENCE VVTRLVILGS GEEGPQVGPS AAQTLRSFcA WQRGLNTPED SDPDHFDTAI DATA SEQUENCE LFTRQDLcGV STcDTLGMAD VGTVcDPARS cAIVEDDGLQ SAFTAAHQLG DATA SEQUENCE HVFNMLHDNS KPcISLNGPL STSRHVMAPV MAHVDPEEPW SPcSARFITD DATA SEQUENCE FLDNGYGHcL LDKPEAPLHL PVTFPGKDYD ADRQcQLTFG PDSRHcPQLP DATA SEQUENCE PPcAALWcSG HXXXHAMcQT KHSPWADGTP cGPAQAcMGG RcL 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 215 S HA 0.000 nan 4.470 nan 0.000 0.327 215 S C 0.000 174.590 174.600 -0.016 0.000 1.055 215 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 215 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 216 L N 4.345 125.563 121.223 -0.010 0.000 2.462 216 L HA 0.276 4.616 4.340 -0.000 0.000 0.272 216 L C 0.901 177.755 176.870 -0.027 0.000 1.166 216 L CA -0.083 54.755 54.840 -0.003 0.000 0.880 216 L CB 0.781 42.846 42.059 0.011 0.000 1.142 216 L HN 0.762 nan 8.230 nan 0.000 0.473 217 S N 4.684 120.360 115.700 -0.040 0.000 2.513 217 S HA 0.489 4.959 4.470 -0.000 0.000 0.276 217 S C -0.127 174.342 174.600 -0.219 0.000 1.254 217 S CA -1.064 57.047 58.200 -0.148 0.000 1.053 217 S CB 1.265 64.363 63.200 -0.171 0.000 0.958 217 S HN 0.466 nan 8.310 nan 0.000 0.491 218 R N 1.587 121.889 120.500 -0.330 0.000 2.668 218 R HA 0.594 4.934 4.340 -0.000 0.000 0.279 218 R C -1.316 174.667 176.300 -0.527 0.000 0.976 218 R CA -0.498 55.465 56.100 -0.227 0.000 0.978 218 R CB 0.733 30.994 30.300 -0.066 0.000 1.133 218 R HN 0.709 nan 8.270 nan 0.000 0.484 219 F N -0.293 119.688 119.950 0.053 0.000 2.557 219 F HA 0.294 4.821 4.527 -0.000 0.000 0.316 219 F C -0.134 175.707 175.800 0.069 0.000 1.141 219 F CA -1.002 57.027 58.000 0.047 0.000 0.922 219 F CB 2.024 41.045 39.000 0.035 0.000 1.194 219 F HN -0.008 nan 8.300 nan 0.000 0.443 220 V N 2.701 122.744 119.914 0.214 0.000 2.304 220 V HA 0.212 4.332 4.120 -0.000 0.000 0.269 220 V C -0.116 176.073 176.094 0.159 0.000 1.036 220 V CA -0.791 61.613 62.300 0.173 0.000 0.840 220 V CB 0.841 32.745 31.823 0.136 0.000 1.036 220 V HN 0.688 nan 8.190 nan 0.000 0.466 221 E N 3.357 123.659 120.200 0.170 0.000 1.944 221 E HA 0.178 4.528 4.350 -0.000 0.000 0.272 221 E C -0.102 176.604 176.600 0.178 0.000 1.195 221 E CA -0.135 56.365 56.400 0.166 0.000 0.926 221 E CB 0.407 30.213 29.700 0.176 0.000 1.051 221 E HN 0.642 nan 8.360 nan 0.000 0.404 222 T N 3.265 117.896 114.554 0.128 0.000 2.771 222 T HA 0.237 4.587 4.350 -0.000 0.000 0.291 222 T C -0.120 174.595 174.700 0.025 0.000 0.954 222 T CA -0.717 61.437 62.100 0.090 0.000 1.045 222 T CB 0.756 69.668 68.868 0.074 0.000 0.917 222 T HN 0.194 nan 8.240 nan 0.000 0.484 223 L N 4.793 125.936 121.223 -0.134 0.000 2.350 223 L HA 0.629 4.969 4.340 -0.000 0.000 0.275 223 L C -0.844 175.976 176.870 -0.084 0.000 1.099 223 L CA -0.173 54.476 54.840 -0.318 0.000 0.808 223 L CB 0.835 42.232 42.059 -1.104 0.000 1.149 223 L HN 0.446 nan 8.230 nan 0.000 0.442 224 V N 5.538 125.453 119.914 0.002 0.000 2.487 224 V HA 0.530 4.650 4.120 -0.000 0.000 0.298 224 V C -0.654 175.522 176.094 0.138 0.000 1.028 224 V CA -0.657 61.715 62.300 0.121 0.000 0.860 224 V CB 1.854 33.745 31.823 0.114 0.000 0.991 224 V HN 0.553 nan 8.190 nan 0.000 0.427 225 V N 3.941 123.975 119.914 0.198 0.000 2.407 225 V HA 0.760 4.879 4.120 -0.000 0.000 0.291 225 V C 0.334 176.478 176.094 0.083 0.000 1.018 225 V CA -0.577 61.819 62.300 0.161 0.000 0.842 225 V CB 1.653 33.645 31.823 0.282 0.000 0.996 225 V HN 0.977 nan 8.190 nan 0.000 0.426 226 A N 4.107 126.959 122.820 0.053 0.000 2.301 226 A HA 0.692 5.011 4.320 -0.000 0.000 0.312 226 A C -0.054 177.513 177.584 -0.028 0.000 1.182 226 A CA -0.519 51.530 52.037 0.021 0.000 0.826 226 A CB 0.575 19.571 19.000 -0.006 0.000 1.134 226 A HN 0.884 nan 8.150 nan 0.000 0.501 227 D N 1.191 121.561 120.400 -0.050 0.000 2.388 227 D HA 0.056 4.696 4.640 -0.000 0.000 0.254 227 D C 0.547 176.819 176.300 -0.047 0.000 1.111 227 D CA -0.125 53.822 54.000 -0.089 0.000 0.993 227 D CB 0.846 41.562 40.800 -0.140 0.000 1.118 227 D HN 0.501 nan 8.370 nan 0.000 0.502 228 D N 0.008 120.373 120.400 -0.059 0.000 2.170 228 D HA -0.255 4.385 4.640 -0.000 0.000 0.193 228 D C 1.465 177.759 176.300 -0.009 0.000 1.004 228 D CA 2.095 56.076 54.000 -0.032 0.000 0.860 228 D CB 0.221 40.994 40.800 -0.045 0.000 0.931 228 D HN 0.415 nan 8.370 nan 0.000 0.448 229 K N -1.057 119.336 120.400 -0.012 0.000 2.314 229 K HA 0.040 4.360 4.320 -0.000 0.000 0.198 229 K C 1.893 178.521 176.600 0.047 0.000 1.045 229 K CA 0.342 56.636 56.287 0.011 0.000 0.988 229 K CB -0.022 32.471 32.500 -0.012 0.000 0.783 229 K HN 0.212 nan 8.250 nan 0.000 0.484 230 M N 1.587 121.210 119.600 0.038 0.000 2.296 230 M HA -0.043 4.437 4.480 -0.000 0.000 0.265 230 M C 1.967 178.362 176.300 0.159 0.000 1.064 230 M CA 1.233 56.590 55.300 0.094 0.000 1.109 230 M CB -0.111 32.514 32.600 0.042 0.000 1.396 230 M HN 0.136 nan 8.290 nan 0.000 0.430 231 A N -0.283 122.588 122.820 0.085 0.000 1.872 231 A HA 0.175 4.495 4.320 -0.000 0.000 0.214 231 A C 2.372 179.999 177.584 0.071 0.000 1.187 231 A CA 1.572 53.653 52.037 0.072 0.000 0.614 231 A CB -1.438 17.584 19.000 0.036 0.000 0.826 231 A HN 0.588 nan 8.150 nan 0.000 0.442 232 A N -1.029 121.826 122.820 0.058 0.000 1.892 232 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 232 A C 2.106 179.705 177.584 0.025 0.000 1.188 232 A CA 1.837 53.894 52.037 0.034 0.000 0.631 232 A CB -0.817 18.204 19.000 0.034 0.000 0.822 232 A HN 0.690 nan 8.150 nan 0.000 0.447 233 F N -0.575 119.321 119.950 -0.091 0.000 2.146 233 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 233 F C 2.190 177.805 175.800 -0.309 0.000 1.096 233 F CA 2.333 60.207 58.000 -0.210 0.000 1.275 233 F CB -0.072 38.762 39.000 -0.277 0.000 1.008 233 F HN 0.390 nan 8.300 nan 0.000 0.480 234 H N -0.680 118.403 119.070 0.022 0.000 2.582 234 H HA 0.287 4.843 4.556 -0.000 0.000 0.269 234 H C 1.575 176.859 175.328 -0.073 0.000 0.962 234 H CA 0.431 56.439 56.048 -0.066 0.000 1.230 234 H CB -0.221 29.492 29.762 -0.081 0.000 1.445 234 H HN 0.394 nan 8.280 nan 0.000 0.528 235 G N 0.964 109.791 108.800 0.044 0.000 2.581 235 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.291 235 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.291 235 G C 1.565 176.492 174.900 0.045 0.000 1.277 235 G CA 0.774 45.886 45.100 0.020 0.000 0.959 235 G HN 0.578 nan 8.290 nan 0.000 0.554 236 A N -0.739 122.099 122.820 0.030 0.000 2.042 236 A HA 0.140 4.460 4.320 -0.000 0.000 0.222 236 A C 2.791 180.413 177.584 0.062 0.000 1.167 236 A CA 2.631 54.690 52.037 0.037 0.000 0.649 236 A CB -1.000 18.015 19.000 0.025 0.000 0.809 236 A HN 2.271 nan 8.150 nan 0.000 0.457 237 G N -1.049 107.804 108.800 0.088 0.000 2.776 237 G HA2 0.127 4.087 3.960 -0.000 0.000 0.209 237 G HA3 0.127 4.087 3.960 -0.000 0.000 0.209 237 G C 1.185 176.187 174.900 0.169 0.000 1.145 237 G CA 0.766 45.955 45.100 0.148 0.000 0.791 237 G HN 0.427 nan 8.290 nan 0.000 0.530 238 L N 0.958 122.244 121.223 0.106 0.000 1.961 238 L HA 0.131 4.471 4.340 -0.000 0.000 0.209 238 L C 2.663 179.552 176.870 0.032 0.000 1.075 238 L CA 2.404 57.262 54.840 0.030 0.000 0.749 238 L CB -0.887 41.179 42.059 0.013 0.000 0.890 238 L HN 0.204 nan 8.230 nan 0.000 0.433 239 K N -0.669 119.748 120.400 0.028 0.000 2.077 239 K HA -0.307 4.013 4.320 -0.000 0.000 0.213 239 K C 2.467 179.087 176.600 0.033 0.000 1.051 239 K CA 2.277 58.575 56.287 0.018 0.000 0.929 239 K CB -0.344 32.170 32.500 0.023 0.000 0.715 239 K HN 0.292 nan 8.250 nan 0.000 0.451 240 R N -0.594 119.951 120.500 0.075 0.000 2.081 240 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 240 R C 2.358 178.744 176.300 0.143 0.000 1.131 240 R CA 1.905 58.063 56.100 0.097 0.000 0.960 240 R CB -0.499 29.868 30.300 0.112 0.000 0.856 240 R HN 0.396 nan 8.270 nan 0.000 0.436 241 Y N 1.320 121.654 120.300 0.057 0.000 2.049 241 Y HA -0.269 4.281 4.550 -0.000 0.000 0.277 241 Y C 2.102 177.905 175.900 -0.161 0.000 1.143 241 Y CA 1.985 60.072 58.100 -0.022 0.000 1.115 241 Y CB -0.601 37.728 38.460 -0.219 0.000 0.975 241 Y HN 0.027 nan 8.280 nan 0.000 0.487 242 L N -0.651 120.516 121.223 -0.094 0.000 2.089 242 L HA -0.291 4.049 4.340 -0.000 0.000 0.213 242 L C 2.377 179.094 176.870 -0.254 0.000 1.079 242 L CA 1.131 55.788 54.840 -0.304 0.000 0.758 242 L CB -0.621 41.279 42.059 -0.266 0.000 0.891 242 L HN 0.338 nan 8.230 nan 0.000 0.433 243 L N -0.856 120.292 121.223 -0.124 0.000 2.093 243 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 243 L C 2.554 179.375 176.870 -0.081 0.000 1.085 243 L CA 1.858 56.657 54.840 -0.069 0.000 0.755 243 L CB -0.930 41.125 42.059 -0.006 0.000 0.904 243 L HN 0.150 nan 8.230 nan 0.000 0.435 244 T N -1.463 113.032 114.554 -0.099 0.000 2.788 244 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 244 T C 2.011 176.611 174.700 -0.165 0.000 1.044 244 T CA 1.319 63.370 62.100 -0.081 0.000 1.139 244 T CB -0.089 68.799 68.868 0.034 0.000 0.867 244 T HN 0.076 nan 8.240 nan 0.000 0.454 245 V N 1.306 121.033 119.914 -0.312 0.000 2.358 245 V HA -0.111 4.009 4.120 -0.000 0.000 0.246 245 V C 2.534 178.541 176.094 -0.145 0.000 1.047 245 V CA 1.248 63.371 62.300 -0.295 0.000 1.035 245 V CB -0.398 31.171 31.823 -0.424 0.000 0.658 245 V HN 0.415 nan 8.190 nan 0.000 0.452 246 M N -0.381 119.151 119.600 -0.112 0.000 2.156 246 M HA -0.048 4.432 4.480 -0.000 0.000 0.264 246 M C 2.459 178.756 176.300 -0.005 0.000 1.067 246 M CA 1.956 57.247 55.300 -0.015 0.000 1.131 246 M CB -1.548 31.047 32.600 -0.008 0.000 1.368 246 M HN 0.375 nan 8.290 nan 0.000 0.416 247 A N 0.623 123.427 122.820 -0.026 0.000 1.881 247 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 247 A C 2.415 179.992 177.584 -0.012 0.000 1.215 247 A CA 3.148 55.176 52.037 -0.015 0.000 0.648 247 A CB -1.321 17.664 19.000 -0.024 0.000 0.832 247 A HN 0.511 nan 8.150 nan 0.000 0.455 248 A N -0.667 122.122 122.820 -0.053 0.000 1.908 248 A HA 0.128 4.448 4.320 -0.000 0.000 0.218 248 A C 2.568 180.109 177.584 -0.072 0.000 1.181 248 A CA 2.524 54.509 52.037 -0.087 0.000 0.627 248 A CB -1.187 17.699 19.000 -0.189 0.000 0.818 248 A HN 1.316 nan 8.150 nan 0.000 0.445 249 A N -0.035 122.762 122.820 -0.039 0.000 1.883 249 A HA 0.066 4.386 4.320 -0.000 0.000 0.217 249 A C 2.534 180.273 177.584 0.259 0.000 1.186 249 A CA 2.456 54.562 52.037 0.115 0.000 0.624 249 A CB -1.169 17.928 19.000 0.162 0.000 0.822 249 A HN 1.201 nan 8.150 nan 0.000 0.444 250 A N -0.493 122.423 122.820 0.161 0.000 1.978 250 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 250 A C 2.113 179.818 177.584 0.202 0.000 1.170 250 A CA 2.092 54.229 52.037 0.167 0.000 0.636 250 A CB -0.455 18.592 19.000 0.078 0.000 0.810 250 A HN 0.587 nan 8.150 nan 0.000 0.448 251 K N -0.463 120.028 120.400 0.152 0.000 2.211 251 K HA -0.001 4.319 4.320 -0.000 0.000 0.203 251 K C 2.000 178.741 176.600 0.235 0.000 1.050 251 K CA 0.988 57.366 56.287 0.152 0.000 0.945 251 K CB -0.246 32.314 32.500 0.100 0.000 0.732 251 K HN 0.402 nan 8.250 nan 0.000 0.451 252 A N 0.132 123.120 122.820 0.279 0.000 1.898 252 A HA -0.023 4.296 4.320 -0.000 0.000 0.214 252 A C 1.691 179.595 177.584 0.534 0.000 1.183 252 A CA 0.787 53.013 52.037 0.313 0.000 0.622 252 A CB -0.556 18.555 19.000 0.184 0.000 0.824 252 A HN 0.332 nan 8.150 nan 0.000 0.444 253 F N -0.238 119.945 119.950 0.389 0.000 2.604 253 F HA 0.052 4.579 4.527 -0.000 0.000 0.298 253 F C 2.058 177.909 175.800 0.085 0.000 1.131 253 F CA 1.209 59.332 58.000 0.204 0.000 1.457 253 F CB 0.201 39.227 39.000 0.043 0.000 1.095 253 F HN 0.108 nan 8.300 nan 0.000 0.574 254 K N -0.916 119.653 120.400 0.281 0.000 2.374 254 K HA -0.041 4.279 4.320 -0.000 0.000 0.196 254 K C 0.393 177.076 176.600 0.138 0.000 1.023 254 K CA -0.034 56.343 56.287 0.149 0.000 1.103 254 K CB 0.058 32.626 32.500 0.113 0.000 0.848 254 K HN 0.087 nan 8.250 nan 0.000 0.528 255 H N 1.003 120.158 119.070 0.142 0.000 2.690 255 H HA 0.084 4.640 4.556 -0.000 0.000 0.314 255 H C -2.064 173.318 175.328 0.090 0.000 1.069 255 H CA -1.833 54.294 56.048 0.132 0.000 1.436 255 H CB 1.768 31.644 29.762 0.190 0.000 1.462 255 H HN -0.088 nan 8.280 nan 0.000 0.511 256 P HA -0.211 nan 4.420 nan 0.000 0.219 256 P C 1.499 178.868 177.300 0.115 0.000 1.144 256 P CA 1.767 64.837 63.100 -0.050 0.000 0.806 256 P CB 0.145 31.752 31.700 -0.155 0.000 0.771 257 S N -1.336 114.607 115.700 0.406 0.000 2.423 257 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 257 S C 1.867 176.561 174.600 0.156 0.000 1.014 257 S CA 0.581 58.962 58.200 0.303 0.000 0.965 257 S CB -1.381 62.018 63.200 0.332 0.000 0.785 257 S HN 0.144 nan 8.310 nan 0.000 0.495 258 I N 1.083 121.703 120.570 0.084 0.000 2.928 258 I HA 0.062 4.232 4.170 -0.000 0.000 0.266 258 I C 0.996 177.013 176.117 -0.167 0.000 1.234 258 I CA 0.354 61.502 61.300 -0.253 0.000 1.483 258 I CB -0.162 37.456 38.000 -0.637 0.000 1.097 258 I HN 0.271 nan 8.210 nan 0.000 0.455 259 R N 0.197 120.658 120.500 -0.066 0.000 4.016 259 R HA -0.223 4.117 4.340 -0.000 0.000 0.385 259 R C -0.662 175.596 176.300 -0.070 0.000 1.158 259 R CA 0.962 57.032 56.100 -0.052 0.000 1.117 259 R CB -2.413 27.866 30.300 -0.036 0.000 1.635 259 R HN 0.426 nan 8.270 nan 0.000 0.560 260 N N 0.198 118.834 118.700 -0.106 0.000 2.310 260 N HA 0.258 4.998 4.740 -0.000 0.000 0.292 260 N C -2.809 172.636 175.510 -0.108 0.000 1.049 260 N CA -1.643 51.345 53.050 -0.104 0.000 0.849 260 N CB 1.627 40.041 38.487 -0.122 0.000 1.532 260 N HN -0.190 nan 8.380 nan 0.000 0.479 261 P HA 0.049 nan 4.420 nan 0.000 0.249 261 P C -0.864 176.337 177.300 -0.164 0.000 1.737 261 P CA 0.024 63.054 63.100 -0.117 0.000 1.128 261 P CB -0.065 31.566 31.700 -0.115 0.000 1.942 262 V N 1.495 121.328 119.914 -0.135 0.000 2.427 262 V HA 0.381 4.501 4.120 -0.000 0.000 0.286 262 V C 0.729 176.756 176.094 -0.111 0.000 1.034 262 V CA -0.348 61.864 62.300 -0.146 0.000 0.893 262 V CB 1.670 33.414 31.823 -0.132 0.000 0.982 262 V HN 0.321 nan 8.190 nan 0.000 0.452 263 S N 4.438 120.029 115.700 -0.181 0.000 2.667 263 S HA 0.523 4.993 4.470 -0.000 0.000 0.304 263 S C -0.737 173.850 174.600 -0.022 0.000 1.135 263 S CA -0.457 57.676 58.200 -0.112 0.000 1.125 263 S CB 0.521 63.580 63.200 -0.235 0.000 0.996 263 S HN 0.591 nan 8.310 nan 0.000 0.474 264 L N 5.990 127.199 121.223 -0.024 0.000 2.410 264 L HA 0.559 4.899 4.340 -0.000 0.000 0.273 264 L C -0.722 176.174 176.870 0.044 0.000 1.144 264 L CA 0.566 55.387 54.840 -0.032 0.000 0.863 264 L CB 0.993 42.994 42.059 -0.098 0.000 1.140 264 L HN 0.432 nan 8.230 nan 0.000 0.463 265 V N 5.487 125.443 119.914 0.071 0.000 2.711 265 V HA 0.339 4.459 4.120 -0.000 0.000 0.304 265 V C -0.801 175.340 176.094 0.078 0.000 1.097 265 V CA -0.729 61.625 62.300 0.089 0.000 0.906 265 V CB 2.467 34.377 31.823 0.146 0.000 1.015 265 V HN 0.392 nan 8.190 nan 0.000 0.427 266 V N 4.815 124.765 119.914 0.060 0.000 2.406 266 V HA 0.318 4.438 4.120 -0.000 0.000 0.272 266 V C 1.239 177.367 176.094 0.057 0.000 1.043 266 V CA 0.635 62.969 62.300 0.056 0.000 0.915 266 V CB 1.377 33.226 31.823 0.044 0.000 0.988 266 V HN 1.084 nan 8.190 nan 0.000 0.466 267 T N 2.296 116.890 114.554 0.066 0.000 2.990 267 T HA 0.320 4.670 4.350 -0.000 0.000 0.249 267 T C 0.686 175.424 174.700 0.063 0.000 1.039 267 T CA -0.076 62.065 62.100 0.069 0.000 1.036 267 T CB 0.350 69.274 68.868 0.092 0.000 0.994 267 T HN 0.508 nan 8.240 nan 0.000 0.489 268 R N 0.009 120.539 120.500 0.050 0.000 2.725 268 R HA 0.760 5.100 4.340 -0.000 0.000 0.277 268 R C -2.015 174.298 176.300 0.021 0.000 0.987 268 R CA -0.788 55.333 56.100 0.036 0.000 0.901 268 R CB 2.526 32.844 30.300 0.030 0.000 1.207 268 R HN 0.195 nan 8.270 nan 0.000 0.463 269 L N 2.824 124.066 121.223 0.032 0.000 2.439 269 L HA 0.603 4.943 4.340 -0.000 0.000 0.270 269 L C -1.272 175.628 176.870 0.050 0.000 0.972 269 L CA -0.861 53.999 54.840 0.035 0.000 0.836 269 L CB 2.052 44.126 42.059 0.026 0.000 1.255 269 L HN 0.559 nan 8.230 nan 0.000 0.404 270 V N 2.866 122.822 119.914 0.070 0.000 2.604 270 V HA 0.668 4.788 4.120 -0.000 0.000 0.305 270 V C -0.586 175.558 176.094 0.083 0.000 1.043 270 V CA -0.486 61.871 62.300 0.095 0.000 0.888 270 V CB 1.830 33.747 31.823 0.157 0.000 0.995 270 V HN 0.642 nan 8.190 nan 0.000 0.429 271 I N 5.322 125.933 120.570 0.067 0.000 2.436 271 I HA 0.539 4.709 4.170 -0.000 0.000 0.289 271 I C -0.335 175.809 176.117 0.046 0.000 1.010 271 I CA -0.501 60.825 61.300 0.044 0.000 1.098 271 I CB 1.887 39.906 38.000 0.031 0.000 1.266 271 I HN 0.544 nan 8.210 nan 0.000 0.434 272 L N 4.495 125.732 121.223 0.024 0.000 2.365 272 L HA 0.836 5.176 4.340 -0.000 0.000 0.267 272 L C 0.721 177.596 176.870 0.009 0.000 1.033 272 L CA -0.538 54.312 54.840 0.017 0.000 0.802 272 L CB 1.310 43.352 42.059 -0.028 0.000 1.267 272 L HN 0.666 nan 8.230 nan 0.000 0.457 273 G N -1.681 107.126 108.800 0.011 0.000 3.217 273 G HA2 0.481 4.441 3.960 -0.000 0.000 0.213 273 G HA3 0.481 4.441 3.960 -0.000 0.000 0.213 273 G C -0.669 174.229 174.900 -0.004 0.000 1.294 273 G CA -0.695 44.409 45.100 0.007 0.000 0.987 273 G HN 0.522 nan 8.290 nan 0.000 0.584 274 S N -1.221 114.479 115.700 -0.000 0.000 3.681 274 S HA 0.090 4.560 4.470 -0.000 0.000 0.473 274 S C 1.227 175.837 174.600 0.016 0.000 0.830 274 S CA 1.438 59.642 58.200 0.007 0.000 1.355 274 S CB -1.418 61.785 63.200 0.005 0.000 0.892 274 S HN 2.711 nan 8.310 nan 0.000 0.649 275 G N 0.927 109.739 108.800 0.020 0.000 2.279 275 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.223 275 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.223 275 G C -0.387 174.537 174.900 0.040 0.000 1.015 275 G CA 0.204 45.320 45.100 0.028 0.000 0.621 275 G HN 0.648 nan 8.290 nan 0.000 0.506 276 E N 2.009 122.235 120.200 0.042 0.000 2.256 276 E HA 0.472 4.822 4.350 -0.000 0.000 0.243 276 E C -0.123 176.515 176.600 0.065 0.000 0.925 276 E CA -0.345 56.095 56.400 0.067 0.000 0.748 276 E CB 0.503 30.251 29.700 0.079 0.000 1.206 276 E HN 0.693 nan 8.360 nan 0.000 0.428 277 E N 1.274 121.523 120.200 0.081 0.000 2.757 277 E HA 0.125 4.475 4.350 -0.000 0.000 0.238 277 E C 0.545 177.215 176.600 0.117 0.000 1.057 277 E CA 0.073 56.523 56.400 0.083 0.000 0.952 277 E CB 0.192 29.955 29.700 0.105 0.000 0.934 277 E HN 0.438 nan 8.360 nan 0.000 0.518 278 G N 3.693 112.466 108.800 -0.045 0.000 2.890 278 G HA2 0.472 4.432 3.960 -0.000 0.000 0.189 278 G HA3 0.472 4.432 3.960 -0.000 0.000 0.189 278 G C -2.270 172.287 174.900 -0.571 0.000 1.342 278 G CA -1.201 43.684 45.100 -0.358 0.000 1.026 278 G HN 0.504 nan 8.290 nan 0.000 0.579 279 P HA 0.155 nan 4.420 nan 0.000 0.276 279 P C -0.892 176.289 177.300 -0.198 0.000 1.244 279 P CA -0.332 62.493 63.100 -0.458 0.000 0.801 279 P CB 1.109 32.611 31.700 -0.330 0.000 1.006 280 Q N 1.346 121.105 119.800 -0.067 0.000 2.678 280 Q HA 0.190 4.530 4.340 -0.000 0.000 0.222 280 Q C -0.590 175.384 176.000 -0.042 0.000 1.281 280 Q CA -0.378 55.400 55.803 -0.041 0.000 0.994 280 Q CB 0.009 28.748 28.738 0.001 0.000 1.452 280 Q HN 0.252 nan 8.270 nan 0.000 0.570 281 V N 2.825 122.692 119.914 -0.078 0.000 2.555 281 V HA 0.631 4.751 4.120 -0.000 0.000 0.286 281 V C 0.300 176.360 176.094 -0.057 0.000 1.044 281 V CA 1.350 63.601 62.300 -0.081 0.000 1.026 281 V CB 0.452 32.198 31.823 -0.129 0.000 0.981 281 V HN 0.944 nan 8.190 nan 0.000 0.480 282 G N 6.322 115.094 108.800 -0.045 0.000 2.756 282 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.678 282 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.678 282 G C -2.262 172.628 174.900 -0.018 0.000 1.349 282 G CA -0.199 44.882 45.100 -0.032 0.000 0.847 282 G HN 0.621 nan 8.290 nan 0.000 0.548 283 P HA 0.071 nan 4.420 nan 0.000 0.217 283 P C 1.481 178.772 177.300 -0.016 0.000 1.154 283 P CA 1.677 64.768 63.100 -0.014 0.000 0.841 283 P CB -0.046 31.648 31.700 -0.008 0.000 0.788 284 S N -1.177 114.516 115.700 -0.010 0.000 2.713 284 S HA 0.594 5.064 4.470 -0.000 0.000 0.277 284 S C 1.331 175.923 174.600 -0.013 0.000 1.168 284 S CA -0.121 58.074 58.200 -0.010 0.000 0.994 284 S CB 0.849 64.047 63.200 -0.003 0.000 1.054 284 S HN 0.069 nan 8.310 nan 0.000 0.555 285 A N 0.318 123.131 122.820 -0.012 0.000 1.935 285 A HA 0.425 4.744 4.320 -0.000 0.000 0.214 285 A C 2.267 179.852 177.584 0.002 0.000 1.178 285 A CA 1.018 53.048 52.037 -0.012 0.000 0.640 285 A CB -1.539 17.453 19.000 -0.014 0.000 0.825 285 A HN 1.213 nan 8.150 nan 0.000 0.447 286 A N -0.356 122.467 122.820 0.006 0.000 1.933 286 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 286 A C 2.108 179.706 177.584 0.022 0.000 1.175 286 A CA 1.714 53.760 52.037 0.014 0.000 0.628 286 A CB -0.504 18.502 19.000 0.011 0.000 0.814 286 A HN 0.631 nan 8.150 nan 0.000 0.444 287 Q N -1.175 118.636 119.800 0.018 0.000 2.083 287 Q HA -0.093 4.247 4.340 -0.000 0.000 0.198 287 Q C 2.166 178.187 176.000 0.034 0.000 0.969 287 Q CA 1.748 57.565 55.803 0.024 0.000 0.838 287 Q CB -0.298 28.449 28.738 0.015 0.000 0.900 287 Q HN 0.642 nan 8.270 nan 0.000 0.436 288 T N 1.471 116.038 114.554 0.021 0.000 2.720 288 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 288 T C 1.688 176.435 174.700 0.078 0.000 1.037 288 T CA 0.971 63.083 62.100 0.021 0.000 1.144 288 T CB -0.210 68.642 68.868 -0.027 0.000 0.864 288 T HN 0.104 nan 8.240 nan 0.000 0.444 289 L N 1.077 122.347 121.223 0.079 0.000 2.056 289 L HA 0.048 4.388 4.340 -0.000 0.000 0.207 289 L C 2.361 179.317 176.870 0.143 0.000 1.078 289 L CA 1.668 56.587 54.840 0.131 0.000 0.749 289 L CB -0.452 41.658 42.059 0.086 0.000 0.901 289 L HN -0.056 nan 8.230 nan 0.000 0.433 290 R N -0.783 119.774 120.500 0.096 0.000 2.115 290 R HA -0.065 4.275 4.340 -0.000 0.000 0.230 290 R C 2.544 178.909 176.300 0.109 0.000 1.111 290 R CA 1.201 57.352 56.100 0.085 0.000 0.976 290 R CB -1.284 29.051 30.300 0.058 0.000 0.870 290 R HN 0.516 nan 8.270 nan 0.000 0.445 291 S N 0.277 116.050 115.700 0.123 0.000 2.345 291 S HA -0.129 4.341 4.470 -0.000 0.000 0.220 291 S C 1.790 176.538 174.600 0.246 0.000 1.031 291 S CA 0.905 59.193 58.200 0.146 0.000 0.996 291 S CB -0.311 62.950 63.200 0.102 0.000 0.882 291 S HN 0.285 nan 8.310 nan 0.000 0.445 292 F N 1.758 121.756 119.950 0.080 0.000 2.102 292 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 292 F C 2.679 178.606 175.800 0.212 0.000 1.105 292 F CA 1.087 59.169 58.000 0.137 0.000 1.239 292 F CB -1.244 37.797 39.000 0.069 0.000 0.991 292 F HN 0.335 nan 8.300 nan 0.000 0.474 293 c N 0.155 118.808 118.600 0.088 0.000 2.419 293 c HA -0.007 4.563 4.570 -0.000 0.000 0.281 293 c C 3.057 177.133 174.090 -0.023 0.000 1.336 293 c CA 1.132 57.432 56.329 -0.048 0.000 1.770 293 c CB -1.919 40.606 42.510 0.026 0.000 1.929 293 c HN 0.579 nan 8.230 nan 0.000 0.509 294 A N -1.770 121.084 122.820 0.056 0.000 1.970 294 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 294 A C 1.850 179.481 177.584 0.079 0.000 1.170 294 A CA 1.095 53.167 52.037 0.059 0.000 0.645 294 A CB -0.760 18.290 19.000 0.083 0.000 0.816 294 A HN 0.787 nan 8.150 nan 0.000 0.447 295 W N 0.696 121.965 121.300 -0.051 0.000 2.413 295 W HA -0.169 4.491 4.660 -0.000 0.000 0.315 295 W C 2.350 178.812 176.519 -0.096 0.000 1.186 295 W CA 1.928 59.253 57.345 -0.034 0.000 1.326 295 W CB -0.240 29.251 29.460 0.051 0.000 1.153 295 W HN 0.425 nan 8.180 nan 0.000 0.489 296 Q N 1.134 120.860 119.800 -0.123 0.000 2.268 296 Q HA -0.270 4.070 4.340 -0.000 0.000 0.210 296 Q C 1.907 177.792 176.000 -0.191 0.000 0.988 296 Q CA 1.976 57.589 55.803 -0.318 0.000 0.883 296 Q CB -0.503 27.894 28.738 -0.568 0.000 0.911 296 Q HN 0.444 nan 8.270 nan 0.000 0.430 297 R N -0.754 119.637 120.500 -0.182 0.000 2.148 297 R HA -0.063 4.277 4.340 -0.000 0.000 0.227 297 R C 2.265 178.450 176.300 -0.192 0.000 1.103 297 R CA 0.967 56.976 56.100 -0.151 0.000 0.983 297 R CB -0.425 29.808 30.300 -0.113 0.000 0.874 297 R HN 0.378 nan 8.270 nan 0.000 0.451 298 G N 0.239 108.870 108.800 -0.282 0.000 2.679 298 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.212 298 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.212 298 G C 1.066 175.810 174.900 -0.261 0.000 1.137 298 G CA 0.281 45.215 45.100 -0.276 0.000 0.787 298 G HN 0.091 nan 8.290 nan 0.000 0.534 299 L N -0.585 120.491 121.223 -0.245 0.000 2.575 299 L HA 0.341 4.681 4.340 -0.000 0.000 0.228 299 L C 1.044 177.922 176.870 0.013 0.000 1.075 299 L CA -0.026 54.754 54.840 -0.099 0.000 0.867 299 L CB -0.040 41.962 42.059 -0.094 0.000 1.097 299 L HN -0.000 nan 8.230 nan 0.000 0.485 300 N N -0.419 118.183 118.700 -0.162 0.000 2.379 300 N HA 0.303 5.043 4.740 -0.000 0.000 0.260 300 N C -0.057 175.272 175.510 -0.302 0.000 1.254 300 N CA 0.287 53.004 53.050 -0.555 0.000 0.958 300 N CB 0.866 38.838 38.487 -0.859 0.000 1.208 300 N HN 0.134 nan 8.380 nan 0.000 0.532 301 T N -2.626 111.765 114.554 -0.272 0.000 2.930 301 T HA 0.507 4.857 4.350 -0.000 0.000 0.290 301 T C -1.923 172.809 174.700 0.052 0.000 1.052 301 T CA -1.452 60.614 62.100 -0.056 0.000 1.017 301 T CB 1.634 70.503 68.868 0.003 0.000 1.137 301 T HN 0.201 nan 8.240 nan 0.000 0.511 302 P HA 0.019 nan 4.420 nan 0.000 0.214 302 P C 0.130 177.416 177.300 -0.024 0.000 1.163 302 P CA 1.171 64.270 63.100 -0.001 0.000 0.883 302 P CB 0.169 31.856 31.700 -0.023 0.000 0.788 303 E N -0.613 119.546 120.200 -0.068 0.000 2.212 303 E HA 0.076 4.426 4.350 -0.000 0.000 0.268 303 E C -0.327 176.069 176.600 -0.341 0.000 0.902 303 E CA -0.483 55.811 56.400 -0.177 0.000 0.779 303 E CB 1.190 30.825 29.700 -0.108 0.000 1.172 303 E HN -0.060 nan 8.360 nan 0.000 0.409 304 D N 1.165 121.230 120.400 -0.558 0.000 2.368 304 D HA -0.065 4.575 4.640 -0.000 0.000 0.250 304 D C 1.100 177.265 176.300 -0.225 0.000 1.142 304 D CA 0.499 54.123 54.000 -0.627 0.000 0.925 304 D CB 0.146 40.649 40.800 -0.495 0.000 0.896 304 D HN 0.319 nan 8.370 nan 0.000 0.525 305 S N -1.711 113.898 115.700 -0.152 0.000 2.470 305 S HA -0.026 4.444 4.470 -0.000 0.000 0.222 305 S C 0.851 175.427 174.600 -0.040 0.000 1.024 305 S CA -0.438 57.715 58.200 -0.078 0.000 0.931 305 S CB 0.443 63.603 63.200 -0.068 0.000 0.791 305 S HN 0.105 nan 8.310 nan 0.000 0.513 306 D N 3.069 123.454 120.400 -0.024 0.000 2.317 306 D HA 0.257 4.897 4.640 -0.000 0.000 0.252 306 D C -1.824 174.499 176.300 0.038 0.000 1.174 306 D CA -2.067 51.938 54.000 0.009 0.000 0.866 306 D CB 1.567 42.376 40.800 0.017 0.000 1.127 306 D HN -0.060 nan 8.370 nan 0.000 0.467 307 P HA -0.147 nan 4.420 nan 0.000 0.218 307 P C 0.567 177.911 177.300 0.073 0.000 1.146 307 P CA 0.940 64.064 63.100 0.041 0.000 0.820 307 P CB 0.349 32.066 31.700 0.027 0.000 0.778 308 D N -2.835 117.608 120.400 0.072 0.000 2.312 308 D HA -0.091 4.548 4.640 -0.000 0.000 0.211 308 D C 0.686 177.043 176.300 0.095 0.000 0.964 308 D CA 0.618 54.673 54.000 0.091 0.000 0.877 308 D CB -0.837 39.999 40.800 0.060 0.000 0.924 308 D HN 0.332 nan 8.370 nan 0.000 0.515 309 H N -0.038 119.008 119.070 -0.040 0.000 2.929 309 H HA 0.162 4.718 4.556 -0.000 0.000 0.317 309 H C -0.368 174.919 175.328 -0.068 0.000 1.031 309 H CA -0.210 55.740 56.048 -0.163 0.000 1.466 309 H CB -0.080 29.592 29.762 -0.151 0.000 1.482 309 H HN -0.178 nan 8.280 nan 0.000 0.561 310 F N 2.185 121.936 119.950 -0.332 0.000 2.538 310 F HA 0.371 4.898 4.527 -0.000 0.000 0.325 310 F C 0.320 176.009 175.800 -0.185 0.000 1.066 310 F CA -1.225 56.691 58.000 -0.140 0.000 0.946 310 F CB 1.130 40.074 39.000 -0.093 0.000 1.199 310 F HN 0.372 nan 8.300 nan 0.000 0.473 311 D N -0.314 120.209 120.400 0.206 0.000 2.201 311 D HA 0.052 4.692 4.640 -0.000 0.000 0.209 311 D C 0.554 176.946 176.300 0.153 0.000 0.961 311 D CA 1.353 55.438 54.000 0.140 0.000 0.861 311 D CB 0.385 41.262 40.800 0.128 0.000 0.997 311 D HN 0.588 nan 8.370 nan 0.000 0.486 312 T N -0.928 113.757 114.554 0.217 0.000 2.864 312 T HA 0.669 5.019 4.350 -0.000 0.000 0.299 312 T C -1.832 172.961 174.700 0.155 0.000 1.166 312 T CA -0.685 61.520 62.100 0.174 0.000 1.007 312 T CB 1.905 70.819 68.868 0.077 0.000 1.219 312 T HN -0.020 nan 8.240 nan 0.000 0.506 313 A N 2.829 125.717 122.820 0.114 0.000 2.401 313 A HA 0.882 5.202 4.320 -0.000 0.000 0.310 313 A C -1.119 176.627 177.584 0.270 0.000 1.075 313 A CA -0.722 51.357 52.037 0.069 0.000 0.746 313 A CB 0.953 19.909 19.000 -0.075 0.000 1.277 313 A HN 0.792 nan 8.150 nan 0.000 0.425 314 I N 1.868 122.611 120.570 0.288 0.000 2.533 314 I HA 0.379 4.549 4.170 -0.000 0.000 0.290 314 I C -1.313 174.810 176.117 0.011 0.000 1.056 314 I CA -0.705 60.682 61.300 0.145 0.000 1.057 314 I CB 1.971 39.993 38.000 0.037 0.000 1.240 314 I HN 0.579 nan 8.210 nan 0.000 0.423 315 L N 6.477 127.455 121.223 -0.409 0.000 2.298 315 L HA 0.568 4.908 4.340 -0.000 0.000 0.284 315 L C -1.469 175.140 176.870 -0.435 0.000 1.013 315 L CA 0.131 54.579 54.840 -0.653 0.000 0.824 315 L CB 0.912 42.073 42.059 -1.497 0.000 1.221 315 L HN 0.271 nan 8.230 nan 0.000 0.418 316 F N 3.368 123.188 119.950 -0.217 0.000 2.410 316 F HA 0.592 5.119 4.527 -0.000 0.000 0.349 316 F C 0.737 176.441 175.800 -0.161 0.000 1.117 316 F CA -0.234 57.681 58.000 -0.141 0.000 1.104 316 F CB 1.894 40.849 39.000 -0.075 0.000 1.122 316 F HN 0.480 nan 8.300 nan 0.000 0.483 317 T N 3.084 117.634 114.554 -0.007 0.000 2.893 317 T HA 0.366 4.716 4.350 -0.000 0.000 0.293 317 T C 0.331 174.997 174.700 -0.057 0.000 1.027 317 T CA -0.718 61.348 62.100 -0.058 0.000 0.988 317 T CB 1.130 69.927 68.868 -0.119 0.000 1.043 317 T HN 0.723 nan 8.240 nan 0.000 0.461 318 R N 2.109 122.564 120.500 -0.076 0.000 2.480 318 R HA 0.186 4.526 4.340 -0.000 0.000 0.277 318 R C 0.541 176.773 176.300 -0.112 0.000 1.008 318 R CA -0.158 55.861 56.100 -0.135 0.000 1.090 318 R CB 0.339 30.503 30.300 -0.227 0.000 1.234 318 R HN 0.566 nan 8.270 nan 0.000 0.549 319 Q N 1.353 121.102 119.800 -0.085 0.000 2.286 319 Q HA -0.014 4.326 4.340 -0.000 0.000 0.257 319 Q C -0.729 175.228 176.000 -0.071 0.000 0.941 319 Q CA -0.290 55.471 55.803 -0.070 0.000 0.912 319 Q CB 0.970 29.670 28.738 -0.063 0.000 1.192 319 Q HN -0.085 nan 8.270 nan 0.000 0.410 320 D N 4.500 124.863 120.400 -0.061 0.000 2.357 320 D HA 0.034 4.674 4.640 -0.000 0.000 0.265 320 D C 0.192 176.465 176.300 -0.045 0.000 1.334 320 D CA 0.399 54.367 54.000 -0.054 0.000 0.984 320 D CB 0.347 41.122 40.800 -0.043 0.000 1.077 320 D HN 0.628 nan 8.370 nan 0.000 0.514 321 L N 1.949 123.143 121.223 -0.048 0.000 2.388 321 L HA 0.097 4.437 4.340 -0.000 0.000 0.209 321 L C 1.752 178.603 176.870 -0.032 0.000 1.061 321 L CA 0.100 54.916 54.840 -0.039 0.000 0.834 321 L CB 0.197 42.229 42.059 -0.045 0.000 1.029 321 L HN 0.385 nan 8.230 nan 0.000 0.473 322 c N 1.051 119.629 118.600 -0.037 0.000 2.305 322 c HA 0.362 4.932 4.570 -0.000 0.000 0.361 322 c C 1.692 175.765 174.090 -0.027 0.000 1.312 322 c CA 0.250 56.560 56.329 -0.032 0.000 1.705 322 c CB -1.646 40.842 42.510 -0.038 0.000 1.882 322 c HN 0.642 nan 8.230 nan 0.000 0.587 323 G N -1.188 107.597 108.800 -0.024 0.000 3.314 323 G HA2 0.241 4.201 3.960 -0.000 0.000 0.230 323 G HA3 0.241 4.201 3.960 -0.000 0.000 0.230 323 G C 0.763 175.655 174.900 -0.014 0.000 1.058 323 G CA 0.354 45.444 45.100 -0.018 0.000 0.926 323 G HN 0.318 nan 8.290 nan 0.000 0.564 324 V N 0.014 119.919 119.914 -0.015 0.000 3.484 324 V HA 0.360 4.480 4.120 -0.000 0.000 0.252 324 V C 0.793 176.881 176.094 -0.010 0.000 1.282 324 V CA 1.067 63.360 62.300 -0.012 0.000 1.104 324 V CB 1.322 33.138 31.823 -0.013 0.000 0.868 324 V HN 0.294 nan 8.190 nan 0.000 0.457 325 S N 0.011 115.704 115.700 -0.012 0.000 2.569 325 S HA 0.490 4.960 4.470 -0.000 0.000 0.280 325 S C -0.024 174.571 174.600 -0.009 0.000 1.111 325 S CA 0.072 58.267 58.200 -0.009 0.000 0.887 325 S CB 1.877 65.072 63.200 -0.010 0.000 1.095 325 S HN 0.475 nan 8.310 nan 0.000 0.476 326 T N 0.475 115.026 114.554 -0.005 0.000 2.906 326 T HA 0.491 4.841 4.350 -0.000 0.000 0.320 326 T C 0.550 175.249 174.700 -0.002 0.000 1.088 326 T CA 0.050 62.148 62.100 -0.003 0.000 1.120 326 T CB -0.832 68.038 68.868 0.003 0.000 1.000 326 T HN 1.682 nan 8.240 nan 0.000 0.550 327 c N 1.096 119.696 118.600 -0.000 0.000 3.303 327 c HA 0.509 5.079 4.570 -0.000 0.000 0.340 327 c C 0.782 174.880 174.090 0.013 0.000 1.274 327 c CA -0.755 55.577 56.329 0.005 0.000 1.234 327 c CB 1.051 43.556 42.510 -0.009 0.000 1.532 327 c HN 0.894 nan 8.230 nan 0.000 0.483 328 D N 1.082 121.508 120.400 0.043 0.000 2.088 328 D HA -0.005 4.635 4.640 -0.000 0.000 0.196 328 D C 1.598 177.879 176.300 -0.031 0.000 0.983 328 D CA 2.571 56.625 54.000 0.090 0.000 0.846 328 D CB 0.148 41.086 40.800 0.229 0.000 0.992 328 D HN 0.814 nan 8.370 nan 0.000 0.448 329 T N -0.610 113.893 114.554 -0.085 0.000 3.610 329 T HA 0.290 4.639 4.350 -0.000 0.000 0.209 329 T C 1.003 175.655 174.700 -0.080 0.000 0.889 329 T CA -0.162 61.841 62.100 -0.162 0.000 1.469 329 T CB 0.207 68.915 68.868 -0.267 0.000 1.557 329 T HN -0.026 nan 8.240 nan 0.000 0.431 330 L N 1.139 122.327 121.223 -0.058 0.000 3.209 330 L HA 0.583 4.923 4.340 -0.000 0.000 0.279 330 L C 0.386 177.232 176.870 -0.041 0.000 1.301 330 L CA -0.430 54.382 54.840 -0.047 0.000 1.004 330 L CB 0.751 42.782 42.059 -0.046 0.000 1.402 330 L HN 0.501 nan 8.230 nan 0.000 0.577 331 G N -0.468 108.321 108.800 -0.018 0.000 2.489 331 G HA2 0.621 4.581 3.960 -0.000 0.000 0.305 331 G HA3 0.621 4.581 3.960 -0.000 0.000 0.305 331 G C -1.685 173.238 174.900 0.038 0.000 1.311 331 G CA -0.476 44.617 45.100 -0.011 0.000 0.813 331 G HN -0.189 nan 8.290 nan 0.000 0.480 332 M N -0.390 119.234 119.600 0.039 0.000 2.575 332 M HA 0.846 5.326 4.480 -0.000 0.000 0.284 332 M C -0.460 175.884 176.300 0.073 0.000 1.253 332 M CA -0.778 54.555 55.300 0.056 0.000 0.861 332 M CB 1.561 34.178 32.600 0.028 0.000 1.733 332 M HN 1.768 nan 8.290 nan 0.000 0.462 333 A N 0.867 123.722 122.820 0.060 0.000 2.590 333 A HA 0.651 4.971 4.320 -0.000 0.000 0.294 333 A C -1.758 175.824 177.584 -0.005 0.000 1.046 333 A CA -0.780 51.293 52.037 0.060 0.000 0.684 333 A CB 1.170 20.242 19.000 0.120 0.000 1.279 333 A HN 0.674 nan 8.150 nan 0.000 0.415 334 D N 0.194 120.596 120.400 0.003 0.000 2.348 334 D HA 0.492 5.132 4.640 -0.000 0.000 0.249 334 D C -0.044 176.234 176.300 -0.037 0.000 1.110 334 D CA 0.044 54.026 54.000 -0.031 0.000 0.967 334 D CB 1.583 42.378 40.800 -0.008 0.000 1.139 334 D HN 0.286 nan 8.370 nan 0.000 0.466 335 V N 0.165 120.039 119.914 -0.068 0.000 2.439 335 V HA 0.516 4.636 4.120 -0.000 0.000 0.282 335 V C 1.010 177.038 176.094 -0.109 0.000 1.039 335 V CA -0.394 61.860 62.300 -0.076 0.000 0.913 335 V CB 0.899 32.673 31.823 -0.082 0.000 0.983 335 V HN 0.826 nan 8.190 nan 0.000 0.460 336 G N 3.790 112.451 108.800 -0.232 0.000 2.351 336 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.297 336 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.297 336 G C 0.376 175.311 174.900 0.058 0.000 1.054 336 G CA 0.454 45.354 45.100 -0.333 0.000 1.123 336 G HN 1.282 nan 8.290 nan 0.000 0.512 337 T N -3.904 110.667 114.554 0.030 0.000 3.043 337 T HA 0.322 4.672 4.350 -0.000 0.000 0.272 337 T C 2.184 176.919 174.700 0.058 0.000 0.990 337 T CA 1.046 63.190 62.100 0.073 0.000 0.897 337 T CB 0.448 69.332 68.868 0.026 0.000 1.111 337 T HN 0.796 nan 8.240 nan 0.000 0.529 338 V N 1.085 121.009 119.914 0.017 0.000 2.277 338 V HA -0.253 3.867 4.120 -0.000 0.000 0.255 338 V C 2.351 178.421 176.094 -0.039 0.000 1.074 338 V CA 1.825 64.050 62.300 -0.124 0.000 1.058 338 V CB -1.360 30.275 31.823 -0.314 0.000 0.656 338 V HN 0.718 nan 8.190 nan 0.000 0.449 339 c N -0.286 118.323 118.600 0.015 0.000 2.778 339 c HA 0.313 4.883 4.570 -0.000 0.000 0.294 339 c C 0.746 174.871 174.090 0.059 0.000 1.331 339 c CA -0.746 55.569 56.329 -0.024 0.000 1.741 339 c CB -1.189 41.202 42.510 -0.198 0.000 2.106 339 c HN 0.515 nan 8.230 nan 0.000 0.603 340 D N 1.558 122.002 120.400 0.073 0.000 2.428 340 D HA 0.208 4.848 4.640 -0.000 0.000 0.221 340 D C -1.662 174.658 176.300 0.033 0.000 1.123 340 D CA -1.810 52.231 54.000 0.068 0.000 0.869 340 D CB 1.406 42.252 40.800 0.077 0.000 1.032 340 D HN 0.075 nan 8.370 nan 0.000 0.506 341 P HA -0.079 nan 4.420 nan 0.000 0.221 341 P C 0.819 178.100 177.300 -0.033 0.000 1.145 341 P CA 0.827 63.906 63.100 -0.035 0.000 0.795 341 P CB 0.317 31.983 31.700 -0.055 0.000 0.775 342 A N -0.888 121.926 122.820 -0.011 0.000 2.119 342 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 342 A C 1.987 179.571 177.584 0.001 0.000 1.152 342 A CA 0.976 53.007 52.037 -0.011 0.000 0.708 342 A CB -0.430 18.569 19.000 -0.002 0.000 0.805 342 A HN 0.105 nan 8.150 nan 0.000 0.460 343 R N -1.543 118.965 120.500 0.013 0.000 2.544 343 R HA 0.155 4.494 4.340 -0.000 0.000 0.303 343 R C 0.304 176.621 176.300 0.028 0.000 0.939 343 R CA 0.290 56.404 56.100 0.023 0.000 1.102 343 R CB 0.480 30.798 30.300 0.029 0.000 1.440 343 R HN 0.254 nan 8.270 nan 0.000 0.532 344 S N 1.690 117.407 115.700 0.028 0.000 2.498 344 S HA 0.285 4.755 4.470 -0.000 0.000 0.314 344 S C -0.171 174.464 174.600 0.058 0.000 1.141 344 S CA -0.405 57.816 58.200 0.034 0.000 1.087 344 S CB -0.495 62.722 63.200 0.029 0.000 1.178 344 S HN 0.417 nan 8.310 nan 0.000 0.533 345 c N 2.347 120.991 118.600 0.073 0.000 3.292 345 c HA 0.942 5.512 4.570 -0.000 0.000 0.338 345 c C -0.706 173.484 174.090 0.168 0.000 1.323 345 c CA -0.445 55.961 56.329 0.129 0.000 1.232 345 c CB 0.657 43.209 42.510 0.070 0.000 1.517 345 c HN 1.020 nan 8.230 nan 0.000 0.470 346 A N 1.187 124.152 122.820 0.241 0.000 2.606 346 A HA 0.875 5.195 4.320 -0.000 0.000 0.293 346 A C -1.618 175.998 177.584 0.052 0.000 1.082 346 A CA -0.467 51.651 52.037 0.135 0.000 0.685 346 A CB 1.174 20.217 19.000 0.072 0.000 1.284 346 A HN 1.084 nan 8.150 nan 0.000 0.408 347 I N 1.111 121.655 120.570 -0.043 0.000 2.474 347 I HA 0.586 4.756 4.170 -0.000 0.000 0.294 347 I C -0.611 175.377 176.117 -0.216 0.000 1.005 347 I CA -0.889 60.302 61.300 -0.182 0.000 1.113 347 I CB 1.367 39.296 38.000 -0.117 0.000 1.289 347 I HN 0.309 nan 8.210 nan 0.000 0.436 348 V N 5.015 124.715 119.914 -0.355 0.000 2.531 348 V HA 0.289 4.409 4.120 -0.000 0.000 0.301 348 V C 0.094 176.072 176.094 -0.193 0.000 1.034 348 V CA -0.860 61.253 62.300 -0.312 0.000 0.865 348 V CB 2.067 33.540 31.823 -0.583 0.000 0.995 348 V HN 0.751 nan 8.190 nan 0.000 0.424 349 E N 3.157 123.293 120.200 -0.106 0.000 2.217 349 E HA 0.151 4.501 4.350 -0.000 0.000 0.279 349 E C -0.617 175.966 176.600 -0.029 0.000 1.068 349 E CA -0.440 55.917 56.400 -0.072 0.000 0.882 349 E CB 0.720 30.375 29.700 -0.074 0.000 1.039 349 E HN 0.726 nan 8.360 nan 0.000 0.418 350 D N 3.337 123.739 120.400 0.004 0.000 2.345 350 D HA 0.039 4.678 4.640 -0.000 0.000 0.247 350 D C -0.667 175.578 176.300 -0.091 0.000 1.108 350 D CA -0.064 53.965 54.000 0.047 0.000 0.894 350 D CB 0.839 41.699 40.800 0.101 0.000 1.203 350 D HN 0.509 nan 8.370 nan 0.000 0.430 351 D N 1.989 122.348 120.400 -0.068 0.000 3.279 351 D HA 0.383 5.023 4.640 -0.000 0.000 0.336 351 D C 0.390 176.615 176.300 -0.125 0.000 1.512 351 D CA -0.248 53.645 54.000 -0.179 0.000 0.754 351 D CB -0.218 40.462 40.800 -0.200 0.000 1.278 351 D HN 0.613 nan 8.370 nan 0.000 0.553 352 G N -0.251 108.556 108.800 0.013 0.000 2.353 352 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.615 352 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.615 352 G C 0.240 175.226 174.900 0.144 0.000 1.280 352 G CA -0.436 44.715 45.100 0.085 0.000 1.000 352 G HN 0.120 nan 8.290 nan 0.000 0.516 353 L N 0.961 122.222 121.223 0.063 0.000 2.131 353 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 353 L C 3.131 179.997 176.870 -0.006 0.000 1.092 353 L CA 2.038 56.847 54.840 -0.051 0.000 0.759 353 L CB -0.382 41.653 42.059 -0.039 0.000 0.903 353 L HN 0.825 nan 8.230 nan 0.000 0.435 354 Q N 0.342 120.194 119.800 0.086 0.000 2.561 354 Q HA -0.161 4.179 4.340 -0.000 0.000 0.217 354 Q C 1.727 177.821 176.000 0.156 0.000 0.980 354 Q CA 1.524 57.443 55.803 0.194 0.000 0.927 354 Q CB -0.496 28.367 28.738 0.209 0.000 0.980 354 Q HN 0.500 nan 8.270 nan 0.000 0.525 355 S N -0.750 115.005 115.700 0.093 0.000 2.603 355 S HA 0.173 4.643 4.470 -0.000 0.000 0.229 355 S C 1.804 176.475 174.600 0.118 0.000 0.972 355 S CA 0.387 58.664 58.200 0.128 0.000 0.935 355 S CB -0.062 63.256 63.200 0.196 0.000 0.769 355 S HN 0.483 nan 8.310 nan 0.000 0.536 356 A N 0.735 123.531 122.820 -0.041 0.000 1.969 356 A HA 0.200 4.520 4.320 -0.000 0.000 0.218 356 A C 1.650 179.080 177.584 -0.257 0.000 1.169 356 A CA 0.903 52.827 52.037 -0.188 0.000 0.635 356 A CB -0.788 17.964 19.000 -0.415 0.000 0.810 356 A HN 0.638 nan 8.150 nan 0.000 0.445 357 F N -0.076 119.914 119.950 0.065 0.000 2.270 357 F HA -0.041 4.486 4.527 -0.000 0.000 0.295 357 F C 2.645 178.485 175.800 0.066 0.000 1.087 357 F CA 1.323 59.346 58.000 0.037 0.000 1.365 357 F CB -0.738 38.251 39.000 -0.020 0.000 1.056 357 F HN 0.071 nan 8.300 nan 0.000 0.506 358 T N 0.391 115.070 114.554 0.208 0.000 2.699 358 T HA -0.277 4.073 4.350 -0.000 0.000 0.268 358 T C 2.289 177.082 174.700 0.156 0.000 1.036 358 T CA 1.398 63.575 62.100 0.130 0.000 1.147 358 T CB -0.663 68.244 68.868 0.064 0.000 0.862 358 T HN 0.318 nan 8.240 nan 0.000 0.446 359 A N 1.745 124.644 122.820 0.133 0.000 1.841 359 A HA 0.071 4.391 4.320 -0.000 0.000 0.216 359 A C 2.724 180.457 177.584 0.248 0.000 1.199 359 A CA 2.167 54.281 52.037 0.128 0.000 0.621 359 A CB -1.421 17.680 19.000 0.167 0.000 0.835 359 A HN 0.524 nan 8.150 nan 0.000 0.445 360 A N -1.027 121.981 122.820 0.313 0.000 1.892 360 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 360 A C 2.026 179.888 177.584 0.463 0.000 1.188 360 A CA 2.378 54.720 52.037 0.508 0.000 0.631 360 A CB -1.127 18.111 19.000 0.396 0.000 0.822 360 A HN 0.859 nan 8.150 nan 0.000 0.447 361 H N -0.772 118.427 119.070 0.215 0.000 2.319 361 H HA -0.173 4.383 4.556 -0.000 0.000 0.297 361 H C 2.197 177.624 175.328 0.165 0.000 1.097 361 H CA 2.200 58.330 56.048 0.137 0.000 1.285 361 H CB 0.054 29.872 29.762 0.093 0.000 1.368 361 H HN 0.404 nan 8.280 nan 0.000 0.495 362 Q N 0.216 120.231 119.800 0.359 0.000 2.119 362 Q HA -0.077 4.263 4.340 -0.000 0.000 0.201 362 Q C 2.717 178.875 176.000 0.264 0.000 0.972 362 Q CA 1.069 57.063 55.803 0.319 0.000 0.847 362 Q CB -0.225 28.651 28.738 0.229 0.000 0.903 362 Q HN 0.542 nan 8.270 nan 0.000 0.433 363 L N -0.145 121.265 121.223 0.311 0.000 2.141 363 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 363 L C 2.315 179.489 176.870 0.507 0.000 1.094 363 L CA 0.979 56.038 54.840 0.366 0.000 0.763 363 L CB -0.839 41.435 42.059 0.358 0.000 0.908 363 L HN 0.272 nan 8.230 nan 0.000 0.437 364 G N -0.801 108.290 108.800 0.484 0.000 2.491 364 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 364 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 364 G C 1.358 176.313 174.900 0.092 0.000 1.180 364 G CA 0.752 46.021 45.100 0.282 0.000 0.774 364 G HN 0.353 nan 8.290 nan 0.000 0.562 365 H N 0.148 119.243 119.070 0.042 0.000 2.352 365 H HA -0.069 4.487 4.556 -0.000 0.000 0.299 365 H C 2.899 178.186 175.328 -0.068 0.000 1.097 365 H CA 1.305 57.321 56.048 -0.054 0.000 1.311 365 H CB -0.691 29.033 29.762 -0.063 0.000 1.377 365 H HN 0.190 nan 8.280 nan 0.000 0.504 366 V N 0.685 120.663 119.914 0.106 0.000 2.324 366 V HA -0.253 3.867 4.120 -0.000 0.000 0.250 366 V C 1.570 177.496 176.094 -0.280 0.000 1.060 366 V CA 1.501 63.764 62.300 -0.062 0.000 1.042 366 V CB -0.730 31.060 31.823 -0.054 0.000 0.650 366 V HN 0.195 nan 8.190 nan 0.000 0.450 367 F N 0.532 120.417 119.950 -0.109 0.000 2.740 367 F HA 0.229 4.756 4.527 -0.000 0.000 0.294 367 F C 1.272 176.687 175.800 -0.642 0.000 1.225 367 F CA 0.471 58.299 58.000 -0.286 0.000 1.426 367 F CB -1.061 37.930 39.000 -0.015 0.000 1.021 367 F HN 0.253 nan 8.300 nan 0.000 0.508 368 N N 0.134 118.484 118.700 -0.583 0.000 2.782 368 N HA -0.248 4.492 4.740 -0.000 0.000 0.251 368 N C -0.160 175.341 175.510 -0.015 0.000 1.101 368 N CA 0.524 53.301 53.050 -0.456 0.000 0.764 368 N CB -1.063 36.883 38.487 -0.902 0.000 1.122 368 N HN 0.307 nan 8.380 nan 0.000 0.561 369 M N 0.422 120.006 119.600 -0.027 0.000 2.288 369 M HA 0.391 4.871 4.480 -0.000 0.000 0.334 369 M C 0.392 176.613 176.300 -0.131 0.000 1.150 369 M CA -0.196 55.051 55.300 -0.089 0.000 1.118 369 M CB 0.899 33.417 32.600 -0.136 0.000 1.501 369 M HN 0.054 nan 8.290 nan 0.000 0.462 370 L N 0.264 121.277 121.223 -0.350 0.000 2.304 370 L HA 0.483 4.823 4.340 -0.000 0.000 0.268 370 L C -0.280 176.491 176.870 -0.166 0.000 1.010 370 L CA -1.117 53.566 54.840 -0.261 0.000 0.813 370 L CB 1.284 43.109 42.059 -0.389 0.000 1.315 370 L HN 0.618 nan 8.230 nan 0.000 0.445 371 H N 0.001 119.072 119.070 0.002 0.000 2.897 371 H HA -0.048 4.508 4.556 -0.000 0.000 0.347 371 H C -0.150 175.147 175.328 -0.051 0.000 1.068 371 H CA -0.444 55.614 56.048 0.017 0.000 1.426 371 H CB 0.957 30.777 29.762 0.097 0.000 1.410 371 H HN 0.511 nan 8.280 nan 0.000 0.597 372 D N 1.476 121.938 120.400 0.103 0.000 2.392 372 D HA -0.114 4.526 4.640 -0.000 0.000 0.228 372 D C 0.981 177.302 176.300 0.036 0.000 1.003 372 D CA 0.645 54.665 54.000 0.033 0.000 0.917 372 D CB 0.039 40.867 40.800 0.046 0.000 0.890 372 D HN 0.609 nan 8.370 nan 0.000 0.532 373 N N -0.381 118.356 118.700 0.062 0.000 2.204 373 N HA -0.080 4.660 4.740 -0.000 0.000 0.219 373 N C -0.028 175.510 175.510 0.046 0.000 1.151 373 N CA -0.254 52.823 53.050 0.045 0.000 0.867 373 N CB 0.060 38.568 38.487 0.035 0.000 1.043 373 N HN -0.170 nan 8.380 nan 0.000 0.516 374 S N 0.019 115.742 115.700 0.039 0.000 2.601 374 S HA 0.285 4.754 4.470 -0.000 0.000 0.271 374 S C 1.095 175.702 174.600 0.012 0.000 1.305 374 S CA -0.629 57.584 58.200 0.021 0.000 1.022 374 S CB 1.897 65.087 63.200 -0.017 0.000 0.940 374 S HN 0.104 nan 8.310 nan 0.000 0.525 375 K N 1.414 121.828 120.400 0.022 0.000 2.052 375 K HA -0.133 4.187 4.320 -0.000 0.000 0.215 375 K C -0.857 175.766 176.600 0.038 0.000 1.053 375 K CA 2.104 58.408 56.287 0.029 0.000 0.934 375 K CB -1.511 31.009 32.500 0.034 0.000 0.717 375 K HN 0.534 nan 8.250 nan 0.000 0.450 376 P HA -0.123 nan 4.420 nan 0.000 0.216 376 P C 0.844 178.177 177.300 0.054 0.000 1.150 376 P CA 1.116 64.271 63.100 0.092 0.000 0.837 376 P CB 0.059 31.867 31.700 0.181 0.000 0.786 377 c N -1.352 117.238 118.600 -0.016 0.000 2.464 377 c HA 0.004 4.574 4.570 -0.000 0.000 0.278 377 c C 2.593 176.686 174.090 0.005 0.000 1.375 377 c CA 0.161 56.472 56.329 -0.030 0.000 1.761 377 c CB -1.520 40.942 42.510 -0.080 0.000 1.944 377 c HN 0.172 nan 8.230 nan 0.000 0.509 378 I N 1.368 121.947 120.570 0.015 0.000 2.163 378 I HA -0.170 4.000 4.170 -0.000 0.000 0.243 378 I C 2.517 178.649 176.117 0.025 0.000 1.085 378 I CA 1.592 62.904 61.300 0.020 0.000 1.347 378 I CB -1.653 36.360 38.000 0.021 0.000 1.044 378 I HN 0.263 nan 8.210 nan 0.000 0.408 379 S N 1.164 116.884 115.700 0.033 0.000 2.365 379 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 379 S C 2.093 176.716 174.600 0.037 0.000 1.039 379 S CA 1.490 59.712 58.200 0.037 0.000 1.033 379 S CB -0.421 62.808 63.200 0.048 0.000 0.887 379 S HN 0.360 nan 8.310 nan 0.000 0.447 380 L N 1.271 122.520 121.223 0.044 0.000 2.162 380 L HA 0.034 4.374 4.340 -0.000 0.000 0.205 380 L C 2.018 178.903 176.870 0.025 0.000 1.086 380 L CA 0.695 55.561 54.840 0.043 0.000 0.778 380 L CB -0.419 41.681 42.059 0.069 0.000 0.928 380 L HN 0.216 nan 8.230 nan 0.000 0.446 381 N N 0.083 118.793 118.700 0.017 0.000 2.354 381 N HA 0.060 4.800 4.740 -0.000 0.000 0.179 381 N C 0.924 176.446 175.510 0.020 0.000 1.021 381 N CA 1.038 54.095 53.050 0.011 0.000 0.887 381 N CB 0.122 38.616 38.487 0.012 0.000 0.974 381 N HN 0.322 nan 8.380 nan 0.000 0.437 382 G N 0.924 109.736 108.800 0.021 0.000 2.690 382 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.686 382 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.686 382 G C -1.919 172.992 174.900 0.020 0.000 1.277 382 G CA -0.299 44.813 45.100 0.020 0.000 0.799 382 G HN 0.007 nan 8.290 nan 0.000 0.613 383 P HA -0.041 nan 4.420 nan 0.000 0.218 383 P C 1.696 179.003 177.300 0.013 0.000 1.149 383 P CA 1.134 64.243 63.100 0.014 0.000 0.817 383 P CB 0.090 31.797 31.700 0.011 0.000 0.785 384 L N -0.533 120.699 121.223 0.014 0.000 2.653 384 L HA 0.149 4.489 4.340 -0.000 0.000 0.232 384 L C 1.235 178.115 176.870 0.016 0.000 1.169 384 L CA -0.288 54.559 54.840 0.012 0.000 0.951 384 L CB -0.515 41.550 42.059 0.010 0.000 1.181 384 L HN -0.064 nan 8.230 nan 0.000 0.460 385 S N 0.722 116.437 115.700 0.025 0.000 2.558 385 S HA 0.101 4.571 4.470 -0.000 0.000 0.288 385 S C 0.633 175.245 174.600 0.019 0.000 1.318 385 S CA -0.239 57.986 58.200 0.042 0.000 1.056 385 S CB 0.452 63.681 63.200 0.049 0.000 0.853 385 S HN 0.464 nan 8.310 nan 0.000 0.505 386 T N 0.886 115.441 114.554 0.003 0.000 2.910 386 T HA 0.535 4.885 4.350 -0.000 0.000 0.279 386 T C 0.613 175.245 174.700 -0.113 0.000 0.989 386 T CA -0.230 61.827 62.100 -0.072 0.000 0.968 386 T CB 1.175 69.958 68.868 -0.141 0.000 1.135 386 T HN 0.688 nan 8.240 nan 0.000 0.562 387 S N -1.022 114.585 115.700 -0.156 0.000 2.561 387 S HA 0.280 4.750 4.470 -0.000 0.000 0.245 387 S C 0.563 174.880 174.600 -0.472 0.000 1.001 387 S CA -0.883 57.207 58.200 -0.183 0.000 1.002 387 S CB -0.426 62.742 63.200 -0.054 0.000 0.805 387 S HN 0.661 nan 8.310 nan 0.000 0.458 388 R N 2.239 122.308 120.500 -0.718 0.000 4.031 388 R HA 0.307 4.647 4.340 -0.000 0.000 0.269 388 R C -0.509 175.216 176.300 -0.959 0.000 1.668 388 R CA -0.053 55.474 56.100 -0.954 0.000 1.432 388 R CB -0.106 29.757 30.300 -0.729 0.000 1.374 388 R HN 0.514 nan 8.270 nan 0.000 0.681 389 H N -1.767 117.076 119.070 -0.378 0.000 2.985 389 H HA 0.096 4.652 4.556 -0.000 0.000 0.360 389 H C 1.315 176.445 175.328 -0.330 0.000 1.221 389 H CA -0.854 54.990 56.048 -0.340 0.000 1.121 389 H CB 1.471 31.098 29.762 -0.226 0.000 1.854 389 H HN -0.232 nan 8.280 nan 0.000 0.551 390 V N 0.535 120.275 119.914 -0.289 0.000 2.490 390 V HA -0.168 3.952 4.120 -0.000 0.000 0.250 390 V C 1.614 177.709 176.094 0.001 0.000 1.061 390 V CA 1.451 63.564 62.300 -0.312 0.000 1.064 390 V CB -0.347 30.942 31.823 -0.891 0.000 0.670 390 V HN 0.553 nan 8.190 nan 0.000 0.461 391 M N 0.313 119.919 119.600 0.010 0.000 2.859 391 M HA 0.426 4.906 4.480 -0.000 0.000 0.297 391 M C 0.362 176.747 176.300 0.141 0.000 1.268 391 M CA -0.445 54.893 55.300 0.063 0.000 1.003 391 M CB -0.429 32.149 32.600 -0.036 0.000 1.308 391 M HN 0.282 nan 8.290 nan 0.000 0.502 392 A N 1.917 124.798 122.820 0.101 0.000 2.309 392 A HA 0.618 4.938 4.320 -0.000 0.000 0.298 392 A C -1.333 176.216 177.584 -0.058 0.000 1.165 392 A CA -1.055 50.989 52.037 0.012 0.000 0.821 392 A CB 0.396 19.361 19.000 -0.058 0.000 1.102 392 A HN 0.225 nan 8.150 nan 0.000 0.500 393 P HA -0.022 nan 4.420 nan 0.000 0.233 393 P C 0.607 177.756 177.300 -0.251 0.000 1.167 393 P CA 0.927 63.782 63.100 -0.407 0.000 0.770 393 P CB -0.515 30.932 31.700 -0.423 0.000 0.837 394 V N -3.262 116.558 119.914 -0.157 0.000 3.170 394 V HA 0.425 4.545 4.120 -0.000 0.000 0.309 394 V C 0.598 176.622 176.094 -0.117 0.000 1.071 394 V CA -1.392 60.840 62.300 -0.114 0.000 1.063 394 V CB 0.216 32.001 31.823 -0.064 0.000 1.123 394 V HN -0.161 nan 8.190 nan 0.000 0.464 395 M N 3.321 122.866 119.600 -0.091 0.000 2.307 395 M HA 0.539 5.019 4.480 -0.000 0.000 0.346 395 M C 0.069 176.354 176.300 -0.026 0.000 1.552 395 M CA 0.391 55.647 55.300 -0.074 0.000 1.116 395 M CB -0.688 31.877 32.600 -0.057 0.000 1.889 395 M HN 1.160 nan 8.290 nan 0.000 0.460 396 A N 4.436 127.227 122.820 -0.050 0.000 2.279 396 A HA 0.590 4.910 4.320 -0.000 0.000 0.303 396 A C -0.726 176.821 177.584 -0.062 0.000 1.108 396 A CA -0.532 51.473 52.037 -0.054 0.000 0.830 396 A CB 0.112 18.992 19.000 -0.199 0.000 1.106 396 A HN 1.003 nan 8.150 nan 0.000 0.493 397 H N -0.420 118.469 119.070 -0.302 0.000 2.439 397 H HA 0.489 5.045 4.556 -0.000 0.000 0.230 397 H C -1.047 174.055 175.328 -0.378 0.000 1.420 397 H CA -0.898 54.960 56.048 -0.317 0.000 1.305 397 H CB -0.536 29.100 29.762 -0.210 0.000 1.667 397 H HN 0.234 nan 8.280 nan 0.000 0.515 398 V N 1.272 120.809 119.914 -0.627 0.000 2.539 398 V HA -0.152 3.968 4.120 -0.000 0.000 0.300 398 V C 0.785 176.623 176.094 -0.426 0.000 1.019 398 V CA 0.332 62.276 62.300 -0.593 0.000 1.160 398 V CB -0.005 31.413 31.823 -0.675 0.000 0.901 398 V HN 0.736 nan 8.190 nan 0.000 0.481 399 D N 7.971 128.142 120.400 -0.382 0.000 2.389 399 D HA 0.098 4.738 4.640 -0.000 0.000 0.263 399 D C -1.500 174.684 176.300 -0.194 0.000 1.255 399 D CA -1.866 51.986 54.000 -0.246 0.000 0.914 399 D CB 1.563 42.225 40.800 -0.230 0.000 1.116 399 D HN 0.276 nan 8.370 nan 0.000 0.502 400 P HA -0.030 nan 4.420 nan 0.000 0.233 400 P C 0.758 178.014 177.300 -0.075 0.000 1.167 400 P CA 0.420 63.468 63.100 -0.088 0.000 0.770 400 P CB 0.368 32.079 31.700 0.019 0.000 0.837 401 E N -0.102 120.077 120.200 -0.034 0.000 2.274 401 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 401 E C 0.703 177.295 176.600 -0.013 0.000 0.996 401 E CA 0.805 57.236 56.400 0.053 0.000 0.840 401 E CB 0.045 29.776 29.700 0.052 0.000 0.772 401 E HN 0.408 nan 8.360 nan 0.000 0.491 402 E N -0.575 119.535 120.200 -0.149 0.000 3.990 402 E HA 0.111 4.461 4.350 -0.000 0.000 0.246 402 E C -2.238 174.281 176.600 -0.136 0.000 1.179 402 E CA -1.215 55.122 56.400 -0.105 0.000 1.287 402 E CB 0.792 30.534 29.700 0.071 0.000 1.241 402 E HN -0.144 nan 8.360 nan 0.000 0.406 403 P HA -0.153 nan 4.420 nan 0.000 0.216 403 P C -0.475 176.506 177.300 -0.533 0.000 1.157 403 P CA 1.380 64.189 63.100 -0.485 0.000 0.880 403 P CB 0.095 31.396 31.700 -0.665 0.000 0.791 404 W N -0.060 121.120 121.300 -0.201 0.000 2.520 404 W HA 0.409 5.069 4.660 -0.000 0.000 0.323 404 W C 0.621 176.884 176.519 -0.427 0.000 1.062 404 W CA -0.647 56.540 57.345 -0.264 0.000 1.215 404 W CB 0.347 29.666 29.460 -0.234 0.000 1.340 404 W HN -0.237 nan 8.180 nan 0.000 0.516 405 S N 2.091 117.574 115.700 -0.362 0.000 2.600 405 S HA 0.224 4.694 4.470 -0.000 0.000 0.265 405 S C -1.743 172.768 174.600 -0.148 0.000 1.325 405 S CA -0.850 57.074 58.200 -0.460 0.000 1.002 405 S CB 1.054 64.031 63.200 -0.372 0.000 0.921 405 S HN 0.285 nan 8.310 nan 0.000 0.554 406 P HA -0.163 nan 4.420 nan 0.000 0.217 406 P C 1.738 179.040 177.300 0.004 0.000 1.158 406 P CA 1.221 64.303 63.100 -0.030 0.000 0.887 406 P CB -0.301 31.389 31.700 -0.016 0.000 0.792 407 c N -1.058 117.537 118.600 -0.009 0.000 2.429 407 c HA -0.114 4.455 4.570 -0.000 0.000 0.277 407 c C 2.842 176.944 174.090 0.020 0.000 1.262 407 c CA 1.841 58.180 56.329 0.016 0.000 1.733 407 c CB -1.683 40.791 42.510 -0.061 0.000 2.010 407 c HN 0.207 nan 8.230 nan 0.000 0.483 408 S N 0.958 116.644 115.700 -0.023 0.000 2.383 408 S HA -0.028 4.442 4.470 -0.000 0.000 0.227 408 S C 2.198 176.785 174.600 -0.022 0.000 1.026 408 S CA 1.230 59.424 58.200 -0.010 0.000 0.981 408 S CB -0.590 62.663 63.200 0.089 0.000 0.818 408 S HN 0.829 nan 8.310 nan 0.000 0.472 409 A N 1.964 124.771 122.820 -0.022 0.000 1.940 409 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 409 A C 2.134 179.719 177.584 0.001 0.000 1.176 409 A CA 1.461 53.465 52.037 -0.054 0.000 0.631 409 A CB -0.484 18.500 19.000 -0.027 0.000 0.814 409 A HN 0.397 nan 8.150 nan 0.000 0.446 410 R N -1.647 118.899 120.500 0.077 0.000 2.057 410 R HA -0.029 4.311 4.340 -0.000 0.000 0.229 410 R C 1.941 178.328 176.300 0.145 0.000 1.136 410 R CA 1.391 57.556 56.100 0.107 0.000 0.952 410 R CB -0.450 29.933 30.300 0.138 0.000 0.848 410 R HN 0.499 nan 8.270 nan 0.000 0.430 411 F N 0.883 120.823 119.950 -0.016 0.000 2.154 411 F HA -0.263 4.264 4.527 -0.000 0.000 0.301 411 F C 2.394 178.212 175.800 0.030 0.000 1.087 411 F CA 1.300 59.298 58.000 -0.003 0.000 1.274 411 F CB -0.112 38.866 39.000 -0.037 0.000 1.009 411 F HN 0.146 nan 8.300 nan 0.000 0.485 412 I N -0.617 120.046 120.570 0.156 0.000 2.286 412 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 412 I C 2.192 178.403 176.117 0.156 0.000 1.104 412 I CA 1.466 62.847 61.300 0.136 0.000 1.397 412 I CB -0.368 37.591 38.000 -0.068 0.000 1.072 412 I HN 0.072 nan 8.210 nan 0.000 0.417 413 T N 0.719 115.315 114.554 0.070 0.000 2.607 413 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 413 T C 1.492 176.244 174.700 0.088 0.000 1.049 413 T CA 1.881 64.015 62.100 0.056 0.000 1.162 413 T CB -0.531 68.348 68.868 0.020 0.000 0.863 413 T HN 0.381 nan 8.240 nan 0.000 0.424 414 D N 0.340 120.782 120.400 0.070 0.000 2.133 414 D HA -0.073 4.567 4.640 -0.000 0.000 0.195 414 D C 1.717 178.119 176.300 0.170 0.000 0.997 414 D CA 0.825 54.861 54.000 0.060 0.000 0.840 414 D CB -0.580 40.190 40.800 -0.050 0.000 0.947 414 D HN 0.371 nan 8.370 nan 0.000 0.452 415 F N 0.948 120.931 119.950 0.054 0.000 2.026 415 F HA -0.204 4.323 4.527 -0.000 0.000 0.296 415 F C 2.353 178.297 175.800 0.240 0.000 1.133 415 F CA 1.192 59.278 58.000 0.143 0.000 1.188 415 F CB -0.121 38.962 39.000 0.138 0.000 0.968 415 F HN -0.110 nan 8.300 nan 0.000 0.476 416 L N -0.172 121.208 121.223 0.261 0.000 2.046 416 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 416 L C 2.023 178.926 176.870 0.055 0.000 1.077 416 L CA 1.370 56.289 54.840 0.132 0.000 0.747 416 L CB -0.805 41.345 42.059 0.151 0.000 0.896 416 L HN 0.136 nan 8.230 nan 0.000 0.432 417 D N -0.074 120.363 120.400 0.062 0.000 2.144 417 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 417 D C 1.533 177.835 176.300 0.004 0.000 0.984 417 D CA 1.009 55.025 54.000 0.027 0.000 0.834 417 D CB -0.277 40.540 40.800 0.028 0.000 0.955 417 D HN 0.234 nan 8.370 nan 0.000 0.465 418 N N 0.112 118.830 118.700 0.030 0.000 2.413 418 N HA 0.075 4.815 4.740 -0.000 0.000 0.207 418 N C 0.810 176.193 175.510 -0.210 0.000 1.206 418 N CA 0.584 53.626 53.050 -0.013 0.000 0.832 418 N CB 0.642 39.214 38.487 0.142 0.000 1.037 418 N HN 0.165 nan 8.380 nan 0.000 0.467 419 G N 0.608 109.307 108.800 -0.169 0.000 2.221 419 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.265 419 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.265 419 G C 0.423 175.114 174.900 -0.348 0.000 1.041 419 G CA 0.165 45.130 45.100 -0.224 0.000 0.807 419 G HN 0.442 nan 8.290 nan 0.000 0.502 420 Y N -0.362 119.740 120.300 -0.330 0.000 2.517 420 Y HA 0.301 4.851 4.550 -0.000 0.000 0.281 420 Y C 2.468 178.162 175.900 -0.344 0.000 1.125 420 Y CA 1.025 58.802 58.100 -0.539 0.000 1.283 420 Y CB 0.581 38.145 38.460 -1.492 0.000 1.042 420 Y HN 0.355 nan 8.280 nan 0.000 0.547 421 G N -0.508 108.249 108.800 -0.073 0.000 4.084 421 G HA2 0.012 3.972 3.960 -0.000 0.000 0.293 421 G HA3 0.012 3.972 3.960 -0.000 0.000 0.293 421 G C 0.833 175.732 174.900 -0.001 0.000 1.303 421 G CA -0.207 44.904 45.100 0.019 0.000 1.289 421 G HN 0.547 nan 8.290 nan 0.000 0.609 422 H N -1.611 117.436 119.070 -0.038 0.000 2.524 422 H HA -0.083 4.473 4.556 -0.000 0.000 0.282 422 H C 1.803 177.126 175.328 -0.008 0.000 1.016 422 H CA 1.161 57.185 56.048 -0.040 0.000 1.270 422 H CB -0.464 29.247 29.762 -0.084 0.000 1.394 422 H HN 0.423 nan 8.280 nan 0.000 0.568 423 c N 0.117 118.399 118.600 -0.530 0.000 2.906 423 c HA 0.425 4.995 4.570 -0.000 0.000 0.274 423 c C 1.622 175.659 174.090 -0.087 0.000 1.257 423 c CA -0.712 55.403 56.329 -0.356 0.000 1.695 423 c CB -1.230 40.986 42.510 -0.489 0.000 1.958 423 c HN 0.403 nan 8.230 nan 0.000 0.619 424 L N 0.434 121.650 121.223 -0.011 0.000 2.791 424 L HA 0.315 4.655 4.340 -0.000 0.000 0.239 424 L C 1.723 178.693 176.870 0.167 0.000 1.203 424 L CA 0.129 55.033 54.840 0.107 0.000 1.002 424 L CB -0.184 41.964 42.059 0.148 0.000 1.295 424 L HN 0.353 nan 8.230 nan 0.000 0.504 425 L N -0.389 120.907 121.223 0.120 0.000 2.470 425 L HA 0.090 4.430 4.340 -0.000 0.000 0.219 425 L C 0.848 177.807 176.870 0.148 0.000 1.071 425 L CA 0.059 54.989 54.840 0.149 0.000 0.850 425 L CB 0.226 42.338 42.059 0.089 0.000 1.040 425 L HN 0.400 nan 8.230 nan 0.000 0.475 426 D N 1.514 121.959 120.400 0.074 0.000 2.351 426 D HA -0.024 4.616 4.640 -0.000 0.000 0.251 426 D C -0.305 175.947 176.300 -0.081 0.000 1.137 426 D CA -0.152 53.847 54.000 -0.001 0.000 0.879 426 D CB 1.443 42.227 40.800 -0.028 0.000 1.181 426 D HN -0.058 nan 8.370 nan 0.000 0.448 427 K N 3.313 123.562 120.400 -0.252 0.000 2.227 427 K HA 0.270 4.589 4.320 -0.000 0.000 0.280 427 K C -2.217 174.195 176.600 -0.314 0.000 1.041 427 K CA -1.677 54.258 56.287 -0.588 0.000 0.905 427 K CB 0.925 32.960 32.500 -0.774 0.000 1.068 427 K HN 0.369 nan 8.250 nan 0.000 0.470 428 P HA 0.068 nan 4.420 nan 0.000 0.275 428 P C -0.440 176.792 177.300 -0.114 0.000 1.227 428 P CA -0.010 63.021 63.100 -0.114 0.000 0.781 428 P CB 1.174 32.846 31.700 -0.047 0.000 0.906 429 E N 1.812 121.971 120.200 -0.068 0.000 2.072 429 E HA -0.008 4.342 4.350 -0.000 0.000 0.191 429 E C 0.593 177.172 176.600 -0.035 0.000 0.985 429 E CA 1.066 57.433 56.400 -0.055 0.000 0.801 429 E CB 0.003 29.682 29.700 -0.036 0.000 0.750 429 E HN 0.559 nan 8.360 nan 0.000 0.452 430 A N 2.004 124.814 122.820 -0.015 0.000 2.763 430 A HA 0.345 4.665 4.320 -0.000 0.000 0.325 430 A C -2.517 175.075 177.584 0.014 0.000 1.209 430 A CA -1.269 50.769 52.037 0.002 0.000 0.764 430 A CB 0.253 19.260 19.000 0.011 0.000 1.120 430 A HN -0.033 nan 8.150 nan 0.000 0.463 431 P HA 0.522 nan 4.420 nan 0.000 0.281 431 P C -0.299 177.024 177.300 0.039 0.000 1.264 431 P CA -0.542 62.574 63.100 0.027 0.000 0.824 431 P CB 0.833 32.547 31.700 0.022 0.000 1.092 432 L N 1.146 122.397 121.223 0.047 0.000 2.397 432 L HA 0.161 4.501 4.340 -0.000 0.000 0.271 432 L C 1.288 178.206 176.870 0.081 0.000 1.148 432 L CA -0.479 54.400 54.840 0.066 0.000 0.825 432 L CB -0.135 41.958 42.059 0.057 0.000 1.117 432 L HN 0.511 nan 8.230 nan 0.000 0.456 433 H N 4.244 123.321 119.070 0.011 0.000 2.803 433 H HA 0.274 4.830 4.556 -0.000 0.000 0.330 433 H C -0.885 174.444 175.328 0.002 0.000 1.057 433 H CA -0.019 56.034 56.048 0.007 0.000 1.458 433 H CB 0.710 30.474 29.762 0.003 0.000 1.470 433 H HN 0.377 nan 8.280 nan 0.000 0.560 434 L N 7.826 129.036 121.223 -0.022 0.000 2.322 434 L HA 0.311 4.651 4.340 -0.000 0.000 0.281 434 L C -1.962 174.960 176.870 0.087 0.000 1.014 434 L CA -2.123 52.744 54.840 0.046 0.000 0.815 434 L CB 1.689 43.734 42.059 -0.022 0.000 1.247 434 L HN 0.537 nan 8.230 nan 0.000 0.421 435 P HA -0.077 nan 4.420 nan 0.000 0.265 435 P C 0.473 177.783 177.300 0.018 0.000 1.187 435 P CA -0.032 63.118 63.100 0.084 0.000 0.766 435 P CB 0.623 32.342 31.700 0.032 0.000 0.820 436 V N -0.426 119.494 119.914 0.012 0.000 3.578 436 V HA 0.145 4.265 4.120 -0.000 0.000 0.290 436 V C 0.521 176.528 176.094 -0.144 0.000 1.376 436 V CA 0.256 62.519 62.300 -0.063 0.000 1.083 436 V CB -0.789 31.013 31.823 -0.034 0.000 0.911 436 V HN 0.549 nan 8.190 nan 0.000 0.433 437 T N -1.579 112.913 114.554 -0.102 0.000 2.918 437 T HA 0.630 4.980 4.350 -0.000 0.000 0.283 437 T C -0.230 174.392 174.700 -0.130 0.000 1.001 437 T CA -0.447 61.583 62.100 -0.117 0.000 1.041 437 T CB 1.158 70.022 68.868 -0.008 0.000 1.028 437 T HN 0.160 nan 8.240 nan 0.000 0.511 438 F N 1.750 121.725 119.950 0.041 0.000 2.539 438 F HA 0.255 4.782 4.527 -0.000 0.000 0.340 438 F C -1.070 174.763 175.800 0.055 0.000 1.185 438 F CA -1.849 56.182 58.000 0.052 0.000 1.333 438 F CB 0.236 39.274 39.000 0.063 0.000 1.152 438 F HN 0.436 nan 8.300 nan 0.000 0.602 439 P HA -0.027 nan 4.420 nan 0.000 0.225 439 P C 1.432 178.871 177.300 0.232 0.000 1.156 439 P CA 1.151 64.380 63.100 0.215 0.000 0.787 439 P CB 0.052 31.851 31.700 0.166 0.000 0.802 440 G N -0.074 108.857 108.800 0.219 0.000 2.572 440 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.216 440 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.216 440 G C 1.476 176.456 174.900 0.134 0.000 1.133 440 G CA 0.302 45.501 45.100 0.164 0.000 0.791 440 G HN 0.255 nan 8.290 nan 0.000 0.538 441 K N 0.042 120.534 120.400 0.153 0.000 2.211 441 K HA 0.044 4.364 4.320 -0.000 0.000 0.201 441 K C 1.653 178.268 176.600 0.025 0.000 1.052 441 K CA 0.798 57.146 56.287 0.102 0.000 0.973 441 K CB 0.146 32.733 32.500 0.146 0.000 0.766 441 K HN 0.062 nan 8.250 nan 0.000 0.466 442 D N -0.366 120.034 120.400 0.001 0.000 2.137 442 D HA -0.055 4.585 4.640 -0.000 0.000 0.202 442 D C -0.220 175.837 176.300 -0.406 0.000 0.970 442 D CA 1.231 55.101 54.000 -0.217 0.000 0.837 442 D CB 0.185 40.850 40.800 -0.225 0.000 0.981 442 D HN 0.079 nan 8.370 nan 0.000 0.475 443 Y N 0.848 121.180 120.300 0.053 0.000 2.326 443 Y HA 0.232 4.782 4.550 -0.000 0.000 0.329 443 Y C 0.013 175.926 175.900 0.022 0.000 0.973 443 Y CA -1.659 56.469 58.100 0.048 0.000 1.162 443 Y CB 1.109 39.613 38.460 0.073 0.000 1.147 443 Y HN -0.180 nan 8.280 nan 0.000 0.456 444 D N 1.304 121.777 120.400 0.122 0.000 2.393 444 D HA 0.170 4.810 4.640 -0.000 0.000 0.246 444 D C 1.321 177.595 176.300 -0.043 0.000 1.275 444 D CA 0.101 54.121 54.000 0.033 0.000 0.979 444 D CB 0.596 41.405 40.800 0.014 0.000 1.101 444 D HN 0.539 nan 8.370 nan 0.000 0.505 445 A N 0.323 123.026 122.820 -0.195 0.000 1.873 445 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 445 A C 1.784 179.200 177.584 -0.280 0.000 1.193 445 A CA 2.181 53.922 52.037 -0.495 0.000 0.629 445 A CB -0.889 17.531 19.000 -0.965 0.000 0.826 445 A HN 0.661 nan 8.150 nan 0.000 0.447 446 D N -0.751 119.591 120.400 -0.095 0.000 2.104 446 D HA -0.145 4.495 4.640 -0.000 0.000 0.194 446 D C 2.202 178.522 176.300 0.033 0.000 0.994 446 D CA 1.081 55.088 54.000 0.012 0.000 0.830 446 D CB -0.367 40.456 40.800 0.038 0.000 0.959 446 D HN 0.334 nan 8.370 nan 0.000 0.452 447 R N 0.675 121.208 120.500 0.055 0.000 2.083 447 R HA -0.109 4.230 4.340 -0.000 0.000 0.237 447 R C 2.379 178.730 176.300 0.084 0.000 1.137 447 R CA 0.970 57.138 56.100 0.113 0.000 0.951 447 R CB -0.523 29.919 30.300 0.236 0.000 0.851 447 R HN 0.433 nan 8.270 nan 0.000 0.434 448 Q N -0.272 119.559 119.800 0.052 0.000 2.112 448 Q HA -0.199 4.141 4.340 -0.000 0.000 0.206 448 Q C 2.438 178.456 176.000 0.031 0.000 0.987 448 Q CA 1.725 57.538 55.803 0.017 0.000 0.858 448 Q CB -0.316 28.401 28.738 -0.034 0.000 0.905 448 Q HN 0.359 nan 8.270 nan 0.000 0.420 449 c N 0.686 119.309 118.600 0.039 0.000 2.413 449 c HA -0.163 4.407 4.570 -0.000 0.000 0.276 449 c C 2.616 176.820 174.090 0.190 0.000 1.248 449 c CA 0.833 57.255 56.329 0.154 0.000 1.742 449 c CB -0.820 41.780 42.510 0.150 0.000 2.017 449 c HN 0.539 nan 8.230 nan 0.000 0.481 450 Q N -0.154 119.717 119.800 0.118 0.000 2.170 450 Q HA -0.151 4.189 4.340 -0.000 0.000 0.203 450 Q C 2.144 178.216 176.000 0.120 0.000 0.976 450 Q CA 1.275 57.136 55.803 0.097 0.000 0.858 450 Q CB -0.189 28.573 28.738 0.041 0.000 0.907 450 Q HN 0.692 nan 8.270 nan 0.000 0.433 451 L N -0.426 120.859 121.223 0.104 0.000 2.109 451 L HA -0.138 4.201 4.340 -0.000 0.000 0.207 451 L C 2.378 179.281 176.870 0.055 0.000 1.086 451 L CA 1.096 56.016 54.840 0.134 0.000 0.760 451 L CB -0.438 41.680 42.059 0.099 0.000 0.910 451 L HN 0.209 nan 8.230 nan 0.000 0.437 452 T N -0.546 113.972 114.554 -0.060 0.000 2.668 452 T HA -0.122 4.228 4.350 -0.000 0.000 0.262 452 T C 1.403 175.855 174.700 -0.412 0.000 1.045 452 T CA 1.628 63.503 62.100 -0.374 0.000 1.152 452 T CB -0.243 68.215 68.868 -0.683 0.000 0.864 452 T HN 0.156 nan 8.240 nan 0.000 0.419 453 F N 0.598 120.590 119.950 0.069 0.000 2.694 453 F HA 0.497 5.024 4.527 -0.000 0.000 0.292 453 F C 1.421 177.289 175.800 0.112 0.000 1.121 453 F CA 0.153 58.191 58.000 0.065 0.000 1.352 453 F CB 0.809 39.827 39.000 0.031 0.000 1.107 453 F HN 0.416 nan 8.300 nan 0.000 0.597 454 G N -0.021 108.958 108.800 0.298 0.000 2.339 454 G HA2 0.029 3.989 3.960 -0.000 0.000 0.381 454 G HA3 0.029 3.989 3.960 -0.000 0.000 0.381 454 G C -2.579 172.336 174.900 0.025 0.000 1.400 454 G CA -0.966 44.221 45.100 0.145 0.000 1.002 454 G HN -0.245 nan 8.290 nan 0.000 0.633 455 P HA 0.062 nan 4.420 nan 0.000 0.220 455 P C 0.921 178.209 177.300 -0.020 0.000 1.148 455 P CA 1.285 64.332 63.100 -0.088 0.000 0.803 455 P CB 0.186 31.807 31.700 -0.131 0.000 0.782 456 D N -1.407 118.998 120.400 0.008 0.000 2.349 456 D HA 0.029 4.669 4.640 -0.000 0.000 0.224 456 D C 0.362 176.700 176.300 0.063 0.000 1.029 456 D CA 0.614 54.633 54.000 0.031 0.000 0.879 456 D CB -0.110 40.710 40.800 0.033 0.000 0.906 456 D HN 0.062 nan 8.370 nan 0.000 0.528 457 S N 0.868 116.613 115.700 0.074 0.000 2.465 457 S HA 0.248 4.717 4.470 -0.000 0.000 0.279 457 S C 0.130 174.777 174.600 0.077 0.000 1.201 457 S CA -0.525 57.724 58.200 0.082 0.000 1.053 457 S CB 0.786 64.075 63.200 0.149 0.000 0.953 457 S HN -0.047 nan 8.310 nan 0.000 0.488 458 R N 2.314 122.849 120.500 0.059 0.000 2.787 458 R HA 0.278 4.618 4.340 -0.000 0.000 0.271 458 R C -0.024 176.328 176.300 0.088 0.000 0.993 458 R CA -0.690 55.451 56.100 0.068 0.000 0.993 458 R CB 0.807 31.137 30.300 0.049 0.000 1.155 458 R HN 0.801 nan 8.270 nan 0.000 0.486 459 H N 0.893 119.946 119.070 -0.027 0.000 2.886 459 H HA 0.048 4.604 4.556 -0.000 0.000 0.329 459 H C -0.530 174.779 175.328 -0.032 0.000 1.044 459 H CA -0.020 55.993 56.048 -0.059 0.000 1.456 459 H CB 0.675 30.352 29.762 -0.142 0.000 1.464 459 H HN 0.395 nan 8.280 nan 0.000 0.573 460 c N 9.374 127.815 118.600 -0.264 0.000 2.183 460 c HA 0.137 4.707 4.570 -0.000 0.000 0.409 460 c C -0.837 172.922 174.090 -0.552 0.000 1.022 460 c CA -1.323 54.827 56.329 -0.298 0.000 1.367 460 c CB -0.469 41.984 42.510 -0.095 0.000 1.650 460 c HN 0.758 nan 8.230 nan 0.000 0.499 461 P HA -0.197 nan 4.420 nan 0.000 0.222 461 P C 1.618 178.886 177.300 -0.053 0.000 1.147 461 P CA 1.380 64.240 63.100 -0.400 0.000 0.790 461 P CB 0.123 31.730 31.700 -0.155 0.000 0.780 462 Q N -0.265 119.473 119.800 -0.103 0.000 2.364 462 Q HA -0.088 4.252 4.340 -0.000 0.000 0.209 462 Q C 0.444 176.400 176.000 -0.073 0.000 0.977 462 Q CA 0.781 56.543 55.803 -0.069 0.000 0.885 462 Q CB -1.015 27.666 28.738 -0.094 0.000 0.941 462 Q HN 0.254 nan 8.270 nan 0.000 0.464 463 L N 4.547 125.711 121.223 -0.099 0.000 2.315 463 L HA 0.282 4.622 4.340 -0.000 0.000 0.283 463 L C -2.039 174.822 176.870 -0.015 0.000 1.089 463 L CA -1.453 53.285 54.840 -0.170 0.000 0.833 463 L CB 0.804 42.555 42.059 -0.513 0.000 1.170 463 L HN 0.069 nan 8.230 nan 0.000 0.442 464 P HA 0.384 nan 4.420 nan 0.000 0.281 464 P C -2.615 174.690 177.300 0.008 0.000 1.249 464 P CA -1.337 61.757 63.100 -0.010 0.000 0.810 464 P CB 0.125 31.808 31.700 -0.028 0.000 1.008 465 P HA 0.438 nan 4.420 nan 0.000 0.282 465 P C -2.717 174.499 177.300 -0.140 0.000 1.259 465 P CA -2.172 60.892 63.100 -0.061 0.000 0.826 465 P CB -0.811 30.845 31.700 -0.073 0.000 1.064 466 P HA -0.001 nan 4.420 nan 0.000 0.266 466 P C 0.165 176.934 177.300 -0.884 0.000 1.195 466 P CA 0.109 62.884 63.100 -0.542 0.000 0.768 466 P CB -0.062 31.440 31.700 -0.331 0.000 0.838 467 c N 1.008 118.425 118.600 -1.972 0.000 5.893 467 c HA -0.229 4.341 4.570 -0.000 0.000 0.322 467 c C 2.339 175.972 174.090 -0.763 0.000 2.384 467 c CA 0.935 56.382 56.329 -1.471 0.000 2.147 467 c CB -2.442 39.697 42.510 -0.619 0.000 3.188 467 c HN 0.677 nan 8.230 nan 0.000 0.299 468 A N 0.549 123.110 122.820 -0.431 0.000 1.972 468 A HA 0.456 4.776 4.320 -0.000 0.000 0.219 468 A C 0.922 178.513 177.584 0.012 0.000 1.169 468 A CA 2.392 54.346 52.037 -0.138 0.000 0.635 468 A CB -0.278 18.682 19.000 -0.066 0.000 0.810 468 A HN 2.258 nan 8.150 nan 0.000 0.446 469 A N -1.308 121.594 122.820 0.138 0.000 2.465 469 A HA 0.563 4.883 4.320 -0.000 0.000 0.292 469 A C -1.033 176.897 177.584 0.577 0.000 1.041 469 A CA -0.509 51.677 52.037 0.249 0.000 0.718 469 A CB 0.666 19.778 19.000 0.186 0.000 1.266 469 A HN 0.579 nan 8.150 nan 0.000 0.403 470 L N 2.628 124.120 121.223 0.447 0.000 2.342 470 L HA 0.565 4.905 4.340 -0.000 0.000 0.285 470 L C -1.176 175.786 176.870 0.154 0.000 1.095 470 L CA 0.173 55.237 54.840 0.373 0.000 0.843 470 L CB -0.323 41.831 42.059 0.159 0.000 1.201 470 L HN 0.632 nan 8.230 nan 0.000 0.445 471 W N 4.892 126.342 121.300 0.250 0.000 2.361 471 W HA 0.562 5.222 4.660 -0.000 0.000 0.309 471 W C -0.347 176.205 176.519 0.056 0.000 1.122 471 W CA -0.319 57.084 57.345 0.097 0.000 1.208 471 W CB 1.283 30.767 29.460 0.039 0.000 1.246 471 W HN 0.441 nan 8.180 nan 0.000 0.490 472 c N 1.943 120.623 118.600 0.133 0.000 2.614 472 c HA 0.684 5.254 4.570 -0.000 0.000 0.320 472 c C 0.714 174.717 174.090 -0.145 0.000 1.200 472 c CA -0.929 55.405 56.329 0.010 0.000 1.700 472 c CB 1.155 43.695 42.510 0.051 0.000 2.275 472 c HN 0.708 nan 8.230 nan 0.000 0.492 473 S N 1.066 116.704 115.700 -0.103 0.000 2.608 473 S HA 0.780 5.249 4.470 -0.000 0.000 0.261 473 S C -0.074 174.395 174.600 -0.218 0.000 1.314 473 S CA 0.322 58.432 58.200 -0.150 0.000 0.992 473 S CB 0.953 64.094 63.200 -0.097 0.000 0.935 473 S HN 1.665 nan 8.310 nan 0.000 0.564 474 G N -0.015 108.606 108.800 -0.299 0.000 2.523 474 G HA2 0.589 4.549 3.960 -0.000 0.000 0.291 474 G HA3 0.589 4.549 3.960 -0.000 0.000 0.291 474 G C -1.971 172.647 174.900 -0.470 0.000 1.450 474 G CA -0.839 44.107 45.100 -0.258 0.000 0.790 474 G HN 0.866 nan 8.290 nan 0.000 0.496 480 A N 1.256 124.154 122.820 0.129 0.000 2.435 480 A HA 0.681 5.001 4.320 -0.000 0.000 0.304 480 A C -0.114 177.426 177.584 -0.073 0.000 1.064 480 A CA -0.369 51.578 52.037 -0.150 0.000 0.727 480 A CB 1.765 20.671 19.000 -0.156 0.000 1.284 480 A HN 0.815 nan 8.150 nan 0.000 0.415 481 M N 0.042 119.515 119.600 -0.213 0.000 2.704 481 M HA 0.806 5.286 4.480 -0.000 0.000 0.284 481 M C -1.511 174.712 176.300 -0.128 0.000 1.275 481 M CA -0.548 54.685 55.300 -0.111 0.000 0.811 481 M CB 2.011 34.548 32.600 -0.105 0.000 1.741 481 M HN 0.451 nan 8.290 nan 0.000 0.458 482 c N 2.060 120.629 118.600 -0.052 0.000 2.340 482 c HA 0.617 5.187 4.570 -0.000 0.000 0.323 482 c C -0.396 173.785 174.090 0.151 0.000 1.260 482 c CA -0.514 55.825 56.329 0.017 0.000 1.464 482 c CB 1.347 43.877 42.510 0.033 0.000 2.156 482 c HN 0.879 nan 8.230 nan 0.000 0.476 483 Q N 1.589 121.370 119.800 -0.032 0.000 2.306 483 Q HA 0.875 5.215 4.340 -0.000 0.000 0.269 483 Q C -0.859 174.974 176.000 -0.278 0.000 1.053 483 Q CA -0.446 55.258 55.803 -0.165 0.000 0.879 483 Q CB 2.103 30.566 28.738 -0.458 0.000 1.344 483 Q HN 0.547 nan 8.270 nan 0.000 0.464 484 T N -0.679 113.658 114.554 -0.362 0.000 2.932 484 T HA 0.317 4.666 4.350 -0.000 0.000 0.318 484 T C -0.732 173.835 174.700 -0.222 0.000 1.265 484 T CA -0.640 61.154 62.100 -0.511 0.000 1.036 484 T CB 1.595 69.409 68.868 -1.758 0.000 1.209 484 T HN 0.684 nan 8.240 nan 0.000 0.484 485 K N 1.183 121.519 120.400 -0.107 0.000 2.358 485 K HA 0.192 4.512 4.320 -0.000 0.000 0.197 485 K C 0.200 176.757 176.600 -0.071 0.000 1.025 485 K CA -0.062 56.171 56.287 -0.091 0.000 1.104 485 K CB 0.072 32.500 32.500 -0.121 0.000 0.855 485 K HN 0.833 nan 8.250 nan 0.000 0.531 486 H N -0.662 118.279 119.070 -0.215 0.000 3.395 486 H HA -0.167 4.389 4.556 -0.000 0.000 0.222 486 H C -0.169 175.094 175.328 -0.109 0.000 1.099 486 H CA 0.758 56.685 56.048 -0.202 0.000 1.182 486 H CB -1.287 28.371 29.762 -0.173 0.000 1.188 486 H HN 0.263 nan 8.280 nan 0.000 0.317 487 S N 1.142 116.854 115.700 0.021 0.000 2.525 487 S HA 0.476 4.945 4.470 -0.000 0.000 0.278 487 S C -2.116 172.545 174.600 0.101 0.000 1.234 487 S CA -1.281 56.946 58.200 0.045 0.000 1.058 487 S CB 2.379 65.605 63.200 0.042 0.000 0.983 487 S HN 0.098 nan 8.310 nan 0.000 0.495 488 P HA 0.036 nan 4.420 nan 0.000 0.272 488 P C -0.416 177.085 177.300 0.335 0.000 1.248 488 P CA -0.316 62.887 63.100 0.172 0.000 0.799 488 P CB 0.220 31.967 31.700 0.079 0.000 0.997 489 W N -0.367 120.965 121.300 0.052 0.000 2.137 489 W HA 0.353 5.013 4.660 -0.000 0.000 0.344 489 W C 0.773 177.328 176.519 0.059 0.000 1.286 489 W CA -0.524 56.846 57.345 0.041 0.000 1.240 489 W CB -1.113 28.364 29.460 0.028 0.000 1.141 489 W HN 0.349 nan 8.180 nan 0.000 0.579 490 A N 2.613 125.598 122.820 0.274 0.000 2.445 490 A HA 0.094 4.414 4.320 -0.000 0.000 0.242 490 A C 0.169 177.877 177.584 0.207 0.000 1.075 490 A CA -0.409 51.761 52.037 0.222 0.000 0.777 490 A CB -0.052 19.053 19.000 0.176 0.000 1.013 490 A HN 0.538 nan 8.150 nan 0.000 0.493 491 D N 0.822 121.340 120.400 0.196 0.000 2.493 491 D HA 0.352 4.992 4.640 -0.000 0.000 0.240 491 D C 1.281 177.598 176.300 0.029 0.000 1.142 491 D CA 2.115 56.184 54.000 0.115 0.000 0.872 491 D CB 0.554 41.469 40.800 0.192 0.000 1.173 491 D HN 1.165 nan 8.370 nan 0.000 0.467 492 G N 2.113 110.805 108.800 -0.179 0.000 2.149 492 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.235 492 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.235 492 G C 0.356 175.251 174.900 -0.007 0.000 1.018 492 G CA 0.173 45.115 45.100 -0.264 0.000 0.728 492 G HN 0.539 nan 8.290 nan 0.000 0.508 493 T N 2.391 116.992 114.554 0.079 0.000 2.780 493 T HA 0.488 4.838 4.350 -0.000 0.000 0.294 493 T C -2.029 172.762 174.700 0.152 0.000 0.949 493 T CA -0.780 61.404 62.100 0.141 0.000 1.074 493 T CB 1.678 70.695 68.868 0.248 0.000 0.910 493 T HN 0.091 nan 8.240 nan 0.000 0.501 494 P HA 0.079 nan 4.420 nan 0.000 0.264 494 P C 0.500 177.931 177.300 0.220 0.000 1.183 494 P CA -0.193 62.979 63.100 0.120 0.000 0.763 494 P CB 0.157 31.911 31.700 0.090 0.000 0.807 495 c N 1.640 120.353 118.600 0.189 0.000 3.911 495 c HA 0.695 5.264 4.570 -0.000 0.000 0.318 495 c C 0.710 174.882 174.090 0.137 0.000 1.643 495 c CA 0.170 56.645 56.329 0.244 0.000 1.845 495 c CB -0.047 42.553 42.510 0.150 0.000 2.981 495 c HN 0.565 nan 8.230 nan 0.000 0.656 496 G N 0.682 109.537 108.800 0.092 0.000 2.663 496 G HA2 0.610 4.570 3.960 -0.000 0.000 0.299 496 G HA3 0.610 4.570 3.960 -0.000 0.000 0.299 496 G C -2.448 172.483 174.900 0.051 0.000 1.372 496 G CA -0.495 44.642 45.100 0.061 0.000 0.781 496 G HN -0.126 nan 8.290 nan 0.000 0.491 497 P HA 0.124 nan 4.420 nan 0.000 0.215 497 P C 1.003 178.320 177.300 0.029 0.000 1.157 497 P CA 1.868 64.988 63.100 0.033 0.000 0.863 497 P CB 0.336 32.051 31.700 0.026 0.000 0.787 498 A N -1.176 121.658 122.820 0.023 0.000 2.749 498 A HA 0.328 4.648 4.320 -0.000 0.000 0.299 498 A C 0.039 177.631 177.584 0.014 0.000 1.105 498 A CA -0.131 51.917 52.037 0.019 0.000 0.987 498 A CB -0.338 18.672 19.000 0.016 0.000 1.180 498 A HN 0.119 nan 8.150 nan 0.000 0.528 499 Q N -0.676 119.134 119.800 0.016 0.000 2.389 499 Q HA 0.777 5.117 4.340 -0.000 0.000 0.277 499 Q C -0.670 175.335 176.000 0.008 0.000 1.082 499 Q CA -0.478 55.328 55.803 0.005 0.000 0.810 499 Q CB 2.513 31.255 28.738 0.006 0.000 1.374 499 Q HN 0.550 nan 8.270 nan 0.000 0.422 500 A N 0.435 123.240 122.820 -0.024 0.000 2.530 500 A HA 0.761 5.080 4.320 -0.000 0.000 0.288 500 A C -1.156 176.395 177.584 -0.054 0.000 1.172 500 A CA -0.597 51.423 52.037 -0.029 0.000 0.733 500 A CB 1.071 20.012 19.000 -0.099 0.000 1.320 500 A HN 0.809 nan 8.150 nan 0.000 0.419 501 c N 1.045 119.626 118.600 -0.033 0.000 2.452 501 c HA 0.708 5.278 4.570 -0.000 0.000 0.379 501 c C -0.151 173.891 174.090 -0.080 0.000 1.275 501 c CA -0.386 55.911 56.329 -0.053 0.000 2.056 501 c CB -0.178 42.332 42.510 -0.000 0.000 2.506 501 c HN 0.663 nan 8.230 nan 0.000 0.560 502 M N 2.770 122.325 119.600 -0.075 0.000 2.067 502 M HA 0.360 4.840 4.480 -0.000 0.000 0.286 502 M C 0.730 177.009 176.300 -0.036 0.000 0.922 502 M CA -0.107 55.163 55.300 -0.050 0.000 0.937 502 M CB 0.554 33.124 32.600 -0.050 0.000 1.550 502 M HN 1.094 nan 8.290 nan 0.000 0.433 503 G N 1.940 110.731 108.800 -0.015 0.000 2.198 503 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.260 503 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.260 503 G C 0.778 175.639 174.900 -0.065 0.000 1.025 503 G CA 0.712 45.783 45.100 -0.049 0.000 0.769 503 G HN 1.632 nan 8.290 nan 0.000 0.507 504 G N -1.902 106.860 108.800 -0.063 0.000 2.132 504 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.228 504 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.228 504 G C 0.097 174.911 174.900 -0.143 0.000 1.000 504 G CA 0.761 45.800 45.100 -0.101 0.000 0.693 504 G HN 1.185 nan 8.290 nan 0.000 0.515 505 R N -1.373 119.048 120.500 -0.132 0.000 2.725 505 R HA 0.556 4.896 4.340 -0.000 0.000 0.277 505 R C -0.642 175.579 176.300 -0.133 0.000 0.987 505 R CA -0.599 55.422 56.100 -0.132 0.000 0.901 505 R CB 1.748 31.995 30.300 -0.087 0.000 1.207 505 R HN 0.260 nan 8.270 nan 0.000 0.463 506 c N 4.565 123.083 118.600 -0.137 0.000 2.252 506 c HA 0.429 4.999 4.570 -0.000 0.000 0.342 506 c C -0.149 173.901 174.090 -0.066 0.000 1.110 506 c CA -0.304 55.963 56.329 -0.103 0.000 1.581 506 c CB -1.352 41.095 42.510 -0.105 0.000 2.087 506 c HN 0.540 nan 8.230 nan 0.000 0.500 507 L N 0.000 121.189 121.223 -0.057 0.000 2.949 507 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 507 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 507 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 507 L HN 0.000 nan 8.230 nan 0.000 0.502