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_H DATA FIRST_RESID 217 DATA SEQUENCE SRFVETLVVA DDKMAAFHGA GLKRYLLTVM AAAAKAFKHP SIRNPVSLVV DATA SEQUENCE TRLVILXXXX XGPQVGPSAA QTLRSFcAWQ RGLNTPEDSD PDHFDTAILF DATA SEQUENCE TRQDLcGVST cDTLGMADVG TVcDPARScA IVEDDGLQSA FTAAHQLGHV DATA SEQUENCE FNMLHDNSKP cISLNXXXXX XRHVMAPVMA HVDPEEPWSP cSARFITDFL DATA SEQUENCE DNGYGHcLLD KPEAPLHLPV TFPGKDYDAD RQcQLTFGPD SRHcPQLPPP DATA SEQUENCE cAALWcSGHL NGHAMcQTKH SPWADGTPcG PAQAcMGGRc LH 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 217 S HA 0.000 nan 4.470 nan 0.000 0.327 217 S C 0.000 174.389 174.600 -0.352 0.000 1.055 217 S CA 0.000 58.080 58.200 -0.200 0.000 1.107 217 S CB 0.000 63.070 63.200 -0.217 0.000 0.593 218 R N 1.321 121.581 120.500 -0.399 0.000 2.357 218 R HA 0.706 5.042 4.340 -0.007 0.000 0.296 218 R C -1.183 174.764 176.300 -0.587 0.000 1.052 218 R CA -0.572 55.337 56.100 -0.319 0.000 0.988 218 R CB -0.208 29.992 30.300 -0.167 0.000 1.025 218 R HN 0.702 nan 8.270 nan 0.000 0.469 219 F N 0.076 120.051 119.950 0.041 0.000 2.556 219 F HA 0.372 4.894 4.527 -0.008 0.000 0.314 219 F C -0.078 175.765 175.800 0.073 0.000 1.106 219 F CA -1.095 56.934 58.000 0.049 0.000 0.911 219 F CB 1.971 40.999 39.000 0.047 0.000 1.190 219 F HN -0.019 nan 8.300 nan 0.000 0.448 220 V N 2.220 122.280 119.914 0.242 0.000 2.293 220 V HA 0.231 4.347 4.120 -0.007 0.000 0.275 220 V C -0.329 175.871 176.094 0.176 0.000 1.021 220 V CA -0.939 61.481 62.300 0.200 0.000 0.815 220 V CB 0.942 32.879 31.823 0.190 0.000 1.025 220 V HN 0.699 nan 8.190 nan 0.000 0.448 221 E N 3.094 123.404 120.200 0.183 0.000 2.159 221 E HA 0.205 4.551 4.350 -0.007 0.000 0.272 221 E C -0.175 176.535 176.600 0.185 0.000 1.138 221 E CA 0.018 56.522 56.400 0.174 0.000 0.915 221 E CB 0.509 30.324 29.700 0.191 0.000 1.028 221 E HN 0.604 nan 8.360 nan 0.000 0.423 222 T N 3.665 118.298 114.554 0.130 0.000 2.758 222 T HA 0.260 4.606 4.350 -0.007 0.000 0.285 222 T C -0.312 174.382 174.700 -0.011 0.000 0.981 222 T CA -0.705 61.448 62.100 0.088 0.000 0.965 222 T CB 0.702 69.612 68.868 0.070 0.000 0.927 222 T HN 0.235 nan 8.240 nan 0.000 0.448 223 L N 5.370 126.468 121.223 -0.208 0.000 2.313 223 L HA 0.569 4.905 4.340 -0.007 0.000 0.282 223 L C -0.867 175.927 176.870 -0.128 0.000 1.092 223 L CA -0.062 54.517 54.840 -0.435 0.000 0.831 223 L CB 0.477 41.715 42.059 -1.369 0.000 1.159 223 L HN 0.413 nan 8.230 nan 0.000 0.442 224 V N 6.249 126.152 119.914 -0.017 0.000 2.409 224 V HA 0.551 4.667 4.120 -0.007 0.000 0.291 224 V C -0.352 175.826 176.094 0.139 0.000 1.020 224 V CA -0.560 61.811 62.300 0.118 0.000 0.848 224 V CB 1.689 33.589 31.823 0.127 0.000 0.990 224 V HN 0.593 nan 8.190 nan 0.000 0.430 225 V N 2.995 123.033 119.914 0.206 0.000 2.769 225 V HA 0.940 5.056 4.120 -0.007 0.000 0.312 225 V C 0.128 176.319 176.094 0.162 0.000 1.061 225 V CA -0.772 61.644 62.300 0.193 0.000 0.931 225 V CB 1.943 33.949 31.823 0.305 0.000 1.010 225 V HN 0.954 nan 8.190 nan 0.000 0.433 226 A N 2.233 125.116 122.820 0.106 0.000 2.355 226 A HA 0.725 5.041 4.320 -0.007 0.000 0.317 226 A C -0.381 177.219 177.584 0.028 0.000 1.094 226 A CA -0.657 51.429 52.037 0.080 0.000 0.764 226 A CB 0.918 19.954 19.000 0.059 0.000 1.230 226 A HN 0.953 nan 8.150 nan 0.000 0.448 227 D N 1.434 121.837 120.400 0.005 0.000 2.371 227 D HA 0.026 4.662 4.640 -0.007 0.000 0.242 227 D C 0.371 176.668 176.300 -0.005 0.000 1.218 227 D CA 0.365 54.346 54.000 -0.032 0.000 0.945 227 D CB 0.613 41.382 40.800 -0.053 0.000 1.137 227 D HN 0.552 nan 8.370 nan 0.000 0.464 228 D N 0.058 120.447 120.400 -0.018 0.000 2.178 228 D HA -0.221 4.415 4.640 -0.007 0.000 0.201 228 D C 1.431 177.742 176.300 0.019 0.000 0.980 228 D CA 1.173 55.174 54.000 0.001 0.000 0.842 228 D CB 0.029 40.824 40.800 -0.009 0.000 0.948 228 D HN 0.205 nan 8.370 nan 0.000 0.472 229 K N -0.406 120.001 120.400 0.012 0.000 2.025 229 K HA -0.076 4.240 4.320 -0.007 0.000 0.207 229 K C 2.018 178.660 176.600 0.070 0.000 1.049 229 K CA 0.978 57.280 56.287 0.025 0.000 0.933 229 K CB -0.488 32.007 32.500 -0.008 0.000 0.714 229 K HN 0.238 nan 8.250 nan 0.000 0.438 230 M N 1.381 121.025 119.600 0.073 0.000 2.143 230 M HA -0.200 4.276 4.480 -0.007 0.000 0.258 230 M C 1.970 178.379 176.300 0.181 0.000 1.071 230 M CA 1.698 57.087 55.300 0.147 0.000 1.088 230 M CB -0.516 32.150 32.600 0.110 0.000 1.360 230 M HN 0.174 nan 8.290 nan 0.000 0.404 231 A N -0.453 122.430 122.820 0.105 0.000 1.835 231 A HA 0.017 4.333 4.320 -0.007 0.000 0.215 231 A C 2.408 180.045 177.584 0.088 0.000 1.199 231 A CA 2.474 54.563 52.037 0.087 0.000 0.615 231 A CB -1.649 17.382 19.000 0.052 0.000 0.838 231 A HN 0.642 nan 8.150 nan 0.000 0.444 232 A N -1.390 121.474 122.820 0.074 0.000 1.903 232 A HA -0.208 4.108 4.320 -0.007 0.000 0.219 232 A C 2.105 179.725 177.584 0.059 0.000 1.191 232 A CA 2.048 54.120 52.037 0.058 0.000 0.638 232 A CB -0.822 18.212 19.000 0.057 0.000 0.823 232 A HN 0.764 nan 8.150 nan 0.000 0.451 233 F N -0.742 119.167 119.950 -0.068 0.000 2.259 233 F HA -0.049 4.474 4.527 -0.007 0.000 0.298 233 F C 2.064 177.698 175.800 -0.277 0.000 1.088 233 F CA 2.063 59.957 58.000 -0.178 0.000 1.358 233 F CB -0.086 38.773 39.000 -0.235 0.000 1.040 233 F HN 0.404 nan 8.300 nan 0.000 0.505 234 H N -1.034 117.979 119.070 -0.095 0.000 2.639 234 H HA 0.317 4.869 4.556 -0.006 0.000 0.267 234 H C 1.643 176.899 175.328 -0.120 0.000 0.958 234 H CA 0.444 56.384 56.048 -0.181 0.000 1.221 234 H CB -0.033 29.653 29.762 -0.128 0.000 1.446 234 H HN 0.337 nan 8.280 nan 0.000 0.512 235 G N 0.973 109.788 108.800 0.026 0.000 2.611 235 G HA2 -0.439 3.517 3.960 -0.007 0.000 0.301 235 G HA3 -0.439 3.517 3.960 -0.007 0.000 0.301 235 G C 1.501 176.422 174.900 0.035 0.000 1.233 235 G CA 0.840 45.946 45.100 0.011 0.000 0.993 235 G HN 0.558 nan 8.290 nan 0.000 0.553 236 A N -0.403 122.431 122.820 0.024 0.000 1.930 236 A HA 0.354 4.670 4.320 -0.007 0.000 0.217 236 A C 2.749 180.363 177.584 0.050 0.000 1.175 236 A CA 2.294 54.350 52.037 0.031 0.000 0.627 236 A CB -0.908 18.104 19.000 0.020 0.000 0.815 236 A HN 2.209 nan 8.150 nan 0.000 0.443 237 G N -0.589 108.252 108.800 0.069 0.000 2.807 237 G HA2 0.105 4.061 3.960 -0.007 0.000 0.207 237 G HA3 0.105 4.061 3.960 -0.007 0.000 0.207 237 G C 1.179 176.166 174.900 0.144 0.000 1.151 237 G CA 0.737 45.908 45.100 0.117 0.000 0.800 237 G HN 0.427 nan 8.290 nan 0.000 0.523 238 L N 0.382 121.656 121.223 0.086 0.000 1.988 238 L HA 0.087 4.423 4.340 -0.007 0.000 0.207 238 L C 2.695 179.570 176.870 0.009 0.000 1.071 238 L CA 1.921 56.765 54.840 0.007 0.000 0.744 238 L CB -0.446 41.622 42.059 0.014 0.000 0.893 238 L HN 0.089 nan 8.230 nan 0.000 0.433 239 K N -0.580 119.834 120.400 0.023 0.000 2.044 239 K HA -0.278 4.038 4.320 -0.007 0.000 0.210 239 K C 2.350 178.968 176.600 0.029 0.000 1.049 239 K CA 2.082 58.378 56.287 0.015 0.000 0.927 239 K CB -0.404 32.110 32.500 0.024 0.000 0.713 239 K HN 0.319 nan 8.250 nan 0.000 0.443 240 R N 0.115 120.659 120.500 0.073 0.000 2.096 240 R HA -0.192 4.144 4.340 -0.007 0.000 0.235 240 R C 2.306 178.700 176.300 0.156 0.000 1.127 240 R CA 1.409 57.571 56.100 0.103 0.000 0.968 240 R CB -0.267 30.102 30.300 0.116 0.000 0.861 240 R HN 0.280 nan 8.270 nan 0.000 0.440 241 Y N 0.870 121.196 120.300 0.043 0.000 2.133 241 Y HA -0.142 4.404 4.550 -0.006 0.000 0.287 241 Y C 1.930 177.699 175.900 -0.217 0.000 1.134 241 Y CA 1.565 59.623 58.100 -0.069 0.000 1.133 241 Y CB -0.284 38.022 38.460 -0.256 0.000 0.987 241 Y HN 0.000 nan 8.280 nan 0.000 0.502 242 L N -0.214 120.916 121.223 -0.156 0.000 2.043 242 L HA -0.298 4.038 4.340 -0.007 0.000 0.212 242 L C 2.405 179.104 176.870 -0.284 0.000 1.075 242 L CA 1.494 56.133 54.840 -0.335 0.000 0.752 242 L CB -0.598 41.316 42.059 -0.242 0.000 0.891 242 L HN 0.361 nan 8.230 nan 0.000 0.432 243 L N -1.379 119.753 121.223 -0.150 0.000 2.109 243 L HA -0.169 4.168 4.340 -0.007 0.000 0.207 243 L C 2.570 179.370 176.870 -0.116 0.000 1.086 243 L CA 1.273 56.055 54.840 -0.098 0.000 0.760 243 L CB -0.797 41.242 42.059 -0.035 0.000 0.910 243 L HN 0.235 nan 8.230 nan 0.000 0.437 244 T N -0.306 114.169 114.554 -0.131 0.000 2.746 244 T HA -0.162 4.184 4.350 -0.007 0.000 0.267 244 T C 2.033 176.611 174.700 -0.203 0.000 1.039 244 T CA 1.321 63.355 62.100 -0.110 0.000 1.142 244 T CB -0.174 68.693 68.868 -0.001 0.000 0.866 244 T HN 0.040 nan 8.240 nan 0.000 0.444 245 V N 1.663 121.345 119.914 -0.386 0.000 2.287 245 V HA -0.181 3.935 4.120 -0.007 0.000 0.248 245 V C 2.601 178.607 176.094 -0.146 0.000 1.053 245 V CA 1.458 63.559 62.300 -0.330 0.000 1.027 245 V CB -0.496 31.029 31.823 -0.497 0.000 0.646 245 V HN 0.443 nan 8.190 nan 0.000 0.447 246 M N -0.415 119.112 119.600 -0.122 0.000 2.229 246 M HA -0.083 4.393 4.480 -0.007 0.000 0.264 246 M C 2.366 178.659 176.300 -0.013 0.000 1.063 246 M CA 1.991 57.280 55.300 -0.018 0.000 1.114 246 M CB -1.418 31.178 32.600 -0.006 0.000 1.387 246 M HN 0.419 nan 8.290 nan 0.000 0.420 247 A N 0.053 122.845 122.820 -0.046 0.000 1.972 247 A HA 0.021 4.337 4.320 -0.007 0.000 0.219 247 A C 2.394 179.965 177.584 -0.022 0.000 1.169 247 A CA 1.893 53.908 52.037 -0.035 0.000 0.635 247 A CB -0.713 18.254 19.000 -0.054 0.000 0.810 247 A HN 0.472 nan 8.150 nan 0.000 0.446 248 A N -0.262 122.528 122.820 -0.052 0.000 1.929 248 A HA 0.273 4.589 4.320 -0.007 0.000 0.216 248 A C 2.467 179.991 177.584 -0.100 0.000 1.176 248 A CA 1.740 53.722 52.037 -0.092 0.000 0.628 248 A CB -0.887 18.017 19.000 -0.161 0.000 0.816 248 A HN 0.914 nan 8.150 nan 0.000 0.444 249 A N 0.180 122.983 122.820 -0.028 0.000 1.845 249 A HA 0.160 4.476 4.320 -0.007 0.000 0.215 249 A C 2.548 180.302 177.584 0.283 0.000 1.195 249 A CA 2.211 54.322 52.037 0.124 0.000 0.616 249 A CB -1.302 17.804 19.000 0.178 0.000 0.832 249 A HN 1.155 nan 8.150 nan 0.000 0.443 250 A N -0.276 122.655 122.820 0.185 0.000 1.940 250 A HA -0.292 4.024 4.320 -0.007 0.000 0.221 250 A C 2.151 179.860 177.584 0.208 0.000 1.190 250 A CA 2.407 54.554 52.037 0.183 0.000 0.647 250 A CB -0.566 18.485 19.000 0.085 0.000 0.821 250 A HN 0.586 nan 8.150 nan 0.000 0.457 251 K N -0.671 119.812 120.400 0.138 0.000 2.097 251 K HA -0.053 4.263 4.320 -0.007 0.000 0.205 251 K C 2.186 178.897 176.600 0.185 0.000 1.050 251 K CA 1.091 57.453 56.287 0.126 0.000 0.938 251 K CB -0.305 32.237 32.500 0.070 0.000 0.718 251 K HN 0.417 nan 8.250 nan 0.000 0.442 252 A N 0.428 123.355 122.820 0.179 0.000 1.873 252 A HA -0.107 4.209 4.320 -0.007 0.000 0.215 252 A C 1.782 179.625 177.584 0.431 0.000 1.186 252 A CA 1.151 53.294 52.037 0.176 0.000 0.616 252 A CB -0.734 18.236 19.000 -0.051 0.000 0.823 252 A HN 0.349 nan 8.150 nan 0.000 0.442 253 F N -0.203 119.966 119.950 0.365 0.000 2.699 253 F HA 0.022 4.544 4.527 -0.008 0.000 0.298 253 F C 1.865 177.717 175.800 0.087 0.000 1.154 253 F CA 1.128 59.252 58.000 0.207 0.000 1.457 253 F CB 0.109 39.158 39.000 0.082 0.000 1.106 253 F HN 0.117 nan 8.300 nan 0.000 0.585 254 K N -1.156 119.407 120.400 0.272 0.000 2.387 254 K HA 0.001 4.317 4.320 -0.007 0.000 0.198 254 K C 0.273 176.964 176.600 0.151 0.000 1.022 254 K CA -0.044 56.335 56.287 0.153 0.000 1.128 254 K CB 0.050 32.621 32.500 0.118 0.000 0.853 254 K HN 0.098 nan 8.250 nan 0.000 0.523 255 H N 1.144 120.291 119.070 0.128 0.000 2.517 255 H HA 0.107 4.659 4.556 -0.006 0.000 0.317 255 H C -2.008 173.379 175.328 0.097 0.000 1.080 255 H CA -2.098 54.026 56.048 0.126 0.000 1.301 255 H CB 1.670 31.539 29.762 0.179 0.000 1.425 255 H HN -0.149 nan 8.280 nan 0.000 0.471 256 P HA -0.288 nan 4.420 nan 0.000 0.222 256 P C 1.769 179.116 177.300 0.078 0.000 1.155 256 P CA 1.744 64.784 63.100 -0.101 0.000 0.890 256 P CB 0.137 31.705 31.700 -0.219 0.000 0.790 257 S N -1.137 114.781 115.700 0.364 0.000 2.393 257 S HA -0.237 4.229 4.470 -0.007 0.000 0.234 257 S C 1.771 176.487 174.600 0.194 0.000 1.064 257 S CA 1.512 59.948 58.200 0.393 0.000 1.088 257 S CB -0.954 62.600 63.200 0.591 0.000 0.939 257 S HN 0.115 nan 8.310 nan 0.000 0.448 258 I N 0.092 120.720 120.570 0.097 0.000 3.001 258 I HA -0.006 4.160 4.170 -0.007 0.000 0.268 258 I C 1.769 177.779 176.117 -0.177 0.000 1.267 258 I CA 1.105 62.240 61.300 -0.275 0.000 1.472 258 I CB -0.083 37.504 38.000 -0.688 0.000 1.089 258 I HN 0.427 nan 8.210 nan 0.000 0.468 259 R N 0.052 120.509 120.500 -0.071 0.000 3.872 259 R HA -0.265 4.071 4.340 -0.007 0.000 0.377 259 R C -0.452 175.804 176.300 -0.074 0.000 0.628 259 R CA 1.718 57.784 56.100 -0.057 0.000 1.612 259 R CB -1.189 29.083 30.300 -0.047 0.000 2.008 259 R HN 0.343 nan 8.270 nan 0.000 0.414 260 N N 0.943 119.575 118.700 -0.113 0.000 2.746 260 N HA 0.343 5.079 4.740 -0.007 0.000 0.250 260 N C -2.803 172.626 175.510 -0.135 0.000 1.146 260 N CA -1.535 51.449 53.050 -0.111 0.000 0.828 260 N CB 1.695 40.120 38.487 -0.103 0.000 1.158 260 N HN 0.078 nan 8.380 nan 0.000 0.519 261 P HA -0.010 nan 4.420 nan 0.000 0.264 261 P C -0.737 176.494 177.300 -0.116 0.000 1.183 261 P CA 0.124 63.174 63.100 -0.084 0.000 0.763 261 P CB 0.752 32.411 31.700 -0.069 0.000 0.807 262 V N 2.987 122.857 119.914 -0.074 0.000 2.623 262 V HA 0.226 4.342 4.120 -0.007 0.000 0.304 262 V C -0.170 175.898 176.094 -0.044 0.000 1.054 262 V CA -0.498 61.733 62.300 -0.115 0.000 0.882 262 V CB 2.244 33.944 31.823 -0.204 0.000 1.002 262 V HN 0.376 nan 8.190 nan 0.000 0.424 263 S N 5.823 121.467 115.700 -0.093 0.000 2.430 263 S HA 0.542 5.008 4.470 -0.007 0.000 0.289 263 S C -0.166 174.479 174.600 0.075 0.000 1.143 263 S CA -0.460 57.749 58.200 0.015 0.000 1.067 263 S CB 0.305 63.533 63.200 0.045 0.000 0.964 263 S HN 0.499 nan 8.310 nan 0.000 0.485 264 L N 4.452 125.708 121.223 0.054 0.000 2.319 264 L HA 0.458 4.794 4.340 -0.007 0.000 0.280 264 L C -0.016 176.907 176.870 0.089 0.000 1.099 264 L CA -0.618 54.252 54.840 0.049 0.000 0.828 264 L CB 0.313 42.372 42.059 0.001 0.000 1.150 264 L HN 0.398 nan 8.230 nan 0.000 0.442 265 V N 1.644 121.622 119.914 0.108 0.000 2.656 265 V HA 0.522 4.638 4.120 -0.007 0.000 0.307 265 V C -0.285 175.857 176.094 0.079 0.000 1.051 265 V CA -0.765 61.594 62.300 0.098 0.000 0.893 265 V CB 1.973 33.870 31.823 0.123 0.000 0.999 265 V HN 0.356 nan 8.190 nan 0.000 0.426 266 V N 4.350 124.298 119.914 0.058 0.000 2.318 266 V HA 0.310 4.426 4.120 -0.007 0.000 0.271 266 V C 1.487 177.609 176.094 0.047 0.000 1.030 266 V CA 0.635 62.964 62.300 0.049 0.000 0.844 266 V CB 0.940 32.784 31.823 0.035 0.000 1.015 266 V HN 1.162 nan 8.190 nan 0.000 0.460 267 T N 2.065 116.652 114.554 0.054 0.000 3.065 267 T HA 0.243 4.589 4.350 -0.007 0.000 0.252 267 T C 0.663 175.389 174.700 0.044 0.000 1.099 267 T CA 0.098 62.234 62.100 0.060 0.000 1.063 267 T CB 0.290 69.215 68.868 0.094 0.000 0.948 267 T HN 0.485 nan 8.240 nan 0.000 0.506 268 R N 0.206 120.714 120.500 0.015 0.000 2.634 268 R HA 0.546 4.882 4.340 -0.007 0.000 0.263 268 R C -2.356 173.939 176.300 -0.009 0.000 1.060 268 R CA -0.979 55.121 56.100 -0.000 0.000 0.898 268 R CB 1.440 31.727 30.300 -0.021 0.000 1.253 268 R HN 0.307 nan 8.270 nan 0.000 0.461 269 L N 1.950 123.181 121.223 0.014 0.000 2.438 269 L HA 0.783 5.119 4.340 -0.007 0.000 0.270 269 L C -1.101 175.797 176.870 0.048 0.000 0.972 269 L CA -0.858 53.999 54.840 0.029 0.000 0.831 269 L CB 1.823 43.898 42.059 0.026 0.000 1.273 269 L HN 0.325 nan 8.230 nan 0.000 0.405 270 V N 1.094 121.054 119.914 0.077 0.000 2.815 270 V HA 0.748 4.864 4.120 -0.007 0.000 0.314 270 V C -0.302 175.854 176.094 0.104 0.000 1.064 270 V CA -0.695 61.666 62.300 0.102 0.000 0.952 270 V CB 1.917 33.831 31.823 0.151 0.000 1.020 270 V HN 0.772 nan 8.190 nan 0.000 0.439 271 I N 4.076 124.697 120.570 0.086 0.000 2.389 271 I HA 0.491 4.657 4.170 -0.007 0.000 0.288 271 I C -0.175 175.977 176.117 0.058 0.000 0.999 271 I CA -0.404 60.935 61.300 0.064 0.000 1.129 271 I CB 1.620 39.650 38.000 0.049 0.000 1.288 271 I HN 0.553 nan 8.210 nan 0.000 0.444 279 P HA 0.334 nan 4.420 nan 0.000 0.285 279 P C -0.784 176.397 177.300 -0.199 0.000 1.259 279 P CA -0.200 62.647 63.100 -0.422 0.000 0.794 279 P CB 1.545 32.983 31.700 -0.436 0.000 0.940 280 Q N 1.937 121.683 119.800 -0.089 0.000 2.289 280 Q HA 0.170 4.506 4.340 -0.007 0.000 0.273 280 Q C -0.883 175.086 176.000 -0.050 0.000 1.029 280 Q CA -0.176 55.593 55.803 -0.056 0.000 0.896 280 Q CB 0.438 29.163 28.738 -0.022 0.000 1.182 280 Q HN 0.252 nan 8.270 nan 0.000 0.385 281 V N 5.087 124.965 119.914 -0.060 0.000 2.318 281 V HA 0.638 4.754 4.120 -0.007 0.000 0.271 281 V C 0.615 176.682 176.094 -0.045 0.000 1.030 281 V CA 0.556 62.819 62.300 -0.061 0.000 0.844 281 V CB 0.075 31.853 31.823 -0.075 0.000 1.015 281 V HN 1.064 nan 8.190 nan 0.000 0.460 282 G N 7.124 115.901 108.800 -0.038 0.000 2.498 282 G HA2 -0.059 3.897 3.960 -0.007 0.000 0.651 282 G HA3 -0.059 3.897 3.960 -0.007 0.000 0.651 282 G C -2.098 172.791 174.900 -0.019 0.000 1.284 282 G CA -0.123 44.959 45.100 -0.030 0.000 0.950 282 G HN 0.475 nan 8.290 nan 0.000 0.511 283 P HA 0.173 nan 4.420 nan 0.000 0.222 283 P C 1.091 178.378 177.300 -0.021 0.000 1.157 283 P CA 1.317 64.405 63.100 -0.020 0.000 0.816 283 P CB 0.219 31.910 31.700 -0.016 0.000 0.813 284 S N -1.081 114.609 115.700 -0.017 0.000 2.610 284 S HA 0.515 4.981 4.470 -0.007 0.000 0.273 284 S C 1.466 176.054 174.600 -0.020 0.000 1.274 284 S CA -0.070 58.121 58.200 -0.016 0.000 1.023 284 S CB 0.846 64.040 63.200 -0.011 0.000 0.962 284 S HN 0.088 nan 8.310 nan 0.000 0.523 285 A N 4.103 126.910 122.820 -0.023 0.000 1.877 285 A HA 0.103 4.419 4.320 -0.007 0.000 0.216 285 A C 2.316 179.889 177.584 -0.019 0.000 1.186 285 A CA 1.849 53.869 52.037 -0.028 0.000 0.620 285 A CB -1.471 17.512 19.000 -0.028 0.000 0.822 285 A HN 1.187 nan 8.150 nan 0.000 0.443 286 A N -0.943 121.869 122.820 -0.013 0.000 1.969 286 A HA -0.151 4.165 4.320 -0.007 0.000 0.218 286 A C 2.056 179.644 177.584 0.006 0.000 1.169 286 A CA 1.531 53.564 52.037 -0.006 0.000 0.635 286 A CB -0.444 18.552 19.000 -0.008 0.000 0.810 286 A HN 0.668 nan 8.150 nan 0.000 0.445 287 Q N -1.010 118.792 119.800 0.004 0.000 2.331 287 Q HA -0.042 4.294 4.340 -0.007 0.000 0.203 287 Q C 1.765 177.778 176.000 0.021 0.000 0.944 287 Q CA 1.395 57.206 55.803 0.012 0.000 0.892 287 Q CB -0.055 28.687 28.738 0.006 0.000 0.983 287 Q HN 0.666 nan 8.270 nan 0.000 0.482 288 T N 1.325 115.886 114.554 0.011 0.000 2.942 288 T HA -0.058 4.288 4.350 -0.007 0.000 0.265 288 T C 1.770 176.509 174.700 0.065 0.000 1.062 288 T CA 0.388 62.497 62.100 0.015 0.000 1.139 288 T CB -0.069 68.783 68.868 -0.028 0.000 0.883 288 T HN 0.203 nan 8.240 nan 0.000 0.468 289 L N 0.888 122.147 121.223 0.060 0.000 1.971 289 L HA -0.195 4.141 4.340 -0.007 0.000 0.215 289 L C 2.838 179.807 176.870 0.164 0.000 1.072 289 L CA 1.683 56.594 54.840 0.118 0.000 0.758 289 L CB -0.188 41.911 42.059 0.066 0.000 0.889 289 L HN 0.143 nan 8.230 nan 0.000 0.433 290 R N -1.011 119.549 120.500 0.101 0.000 2.096 290 R HA -0.176 4.160 4.340 -0.007 0.000 0.235 290 R C 2.537 178.902 176.300 0.108 0.000 1.127 290 R CA 1.403 57.556 56.100 0.088 0.000 0.968 290 R CB -0.474 29.859 30.300 0.055 0.000 0.861 290 R HN 0.452 nan 8.270 nan 0.000 0.440 291 S N 0.607 116.375 115.700 0.114 0.000 2.351 291 S HA -0.215 4.251 4.470 -0.007 0.000 0.220 291 S C 1.740 176.456 174.600 0.194 0.000 1.035 291 S CA 1.425 59.697 58.200 0.119 0.000 1.031 291 S CB -0.315 62.931 63.200 0.077 0.000 0.928 291 S HN 0.389 nan 8.310 nan 0.000 0.433 292 F N 1.252 121.240 119.950 0.063 0.000 2.186 292 F HA -0.022 4.501 4.527 -0.007 0.000 0.299 292 F C 2.591 178.523 175.800 0.220 0.000 1.090 292 F CA 1.249 59.325 58.000 0.127 0.000 1.307 292 F CB -1.008 38.021 39.000 0.048 0.000 1.019 292 F HN 0.370 nan 8.300 nan 0.000 0.489 293 c N 0.389 119.052 118.600 0.106 0.000 2.446 293 c HA -0.022 4.544 4.570 -0.007 0.000 0.277 293 c C 3.129 177.208 174.090 -0.017 0.000 1.275 293 c CA 1.315 57.640 56.329 -0.006 0.000 1.727 293 c CB -1.677 40.877 42.510 0.073 0.000 2.010 293 c HN 0.608 nan 8.230 nan 0.000 0.486 294 A N -1.950 120.900 122.820 0.051 0.000 2.067 294 A HA -0.199 4.117 4.320 -0.007 0.000 0.219 294 A C 1.846 179.472 177.584 0.071 0.000 1.158 294 A CA 1.405 53.473 52.037 0.052 0.000 0.661 294 A CB -0.747 18.298 19.000 0.074 0.000 0.801 294 A HN 0.861 nan 8.150 nan 0.000 0.452 295 W N 0.029 121.259 121.300 -0.117 0.000 2.630 295 W HA 0.007 4.664 4.660 -0.006 0.000 0.271 295 W C 2.221 178.630 176.519 -0.184 0.000 1.244 295 W CA 0.937 58.211 57.345 -0.118 0.000 1.353 295 W CB -0.045 29.371 29.460 -0.073 0.000 1.080 295 W HN 0.483 nan 8.180 nan 0.000 0.594 296 Q N 0.856 120.536 119.800 -0.200 0.000 2.133 296 Q HA -0.307 4.029 4.340 -0.007 0.000 0.208 296 Q C 2.019 177.908 176.000 -0.186 0.000 0.991 296 Q CA 2.423 58.060 55.803 -0.277 0.000 0.867 296 Q CB -0.407 28.172 28.738 -0.264 0.000 0.911 296 Q HN 0.306 nan 8.270 nan 0.000 0.417 297 R N -0.494 119.888 120.500 -0.196 0.000 2.120 297 R HA -0.108 4.228 4.340 -0.007 0.000 0.234 297 R C 2.379 178.540 176.300 -0.233 0.000 1.123 297 R CA 0.997 56.983 56.100 -0.190 0.000 0.975 297 R CB -0.517 29.697 30.300 -0.143 0.000 0.866 297 R HN 0.480 nan 8.270 nan 0.000 0.446 298 G N 0.735 109.321 108.800 -0.357 0.000 2.448 298 G HA2 -0.170 3.786 3.960 -0.007 0.000 0.219 298 G HA3 -0.170 3.786 3.960 -0.007 0.000 0.219 298 G C 0.918 175.622 174.900 -0.325 0.000 1.127 298 G CA 0.449 45.322 45.100 -0.378 0.000 0.766 298 G HN 0.106 nan 8.290 nan 0.000 0.552 299 L N 0.505 121.529 121.223 -0.333 0.000 3.017 299 L HA 0.422 4.758 4.340 -0.007 0.000 0.255 299 L C 0.316 177.251 176.870 0.108 0.000 1.247 299 L CA -0.278 54.474 54.840 -0.146 0.000 1.038 299 L CB 0.122 42.043 42.059 -0.231 0.000 1.380 299 L HN 0.024 nan 8.230 nan 0.000 0.548 300 N N -0.505 118.169 118.700 -0.044 0.000 2.741 300 N HA 0.636 5.372 4.740 -0.007 0.000 0.310 300 N C -0.287 175.133 175.510 -0.150 0.000 1.295 300 N CA -0.142 52.765 53.050 -0.238 0.000 0.893 300 N CB 1.529 39.658 38.487 -0.597 0.000 1.247 300 N HN 0.070 nan 8.380 nan 0.000 0.596 301 T N -2.666 111.803 114.554 -0.143 0.000 2.906 301 T HA 0.528 4.874 4.350 -0.007 0.000 0.295 301 T C -2.170 172.569 174.700 0.065 0.000 1.061 301 T CA -1.493 60.603 62.100 -0.006 0.000 1.000 301 T CB 1.927 70.825 68.868 0.051 0.000 1.103 301 T HN 0.200 nan 8.240 nan 0.000 0.486 302 P HA 0.041 nan 4.420 nan 0.000 0.216 302 P C 0.190 177.485 177.300 -0.010 0.000 1.153 302 P CA 1.037 64.141 63.100 0.007 0.000 0.848 302 P CB 0.181 31.870 31.700 -0.018 0.000 0.787 303 E N -0.216 119.955 120.200 -0.049 0.000 2.191 303 E HA 0.035 4.381 4.350 -0.007 0.000 0.278 303 E C 0.194 176.583 176.600 -0.353 0.000 0.972 303 E CA -0.278 56.031 56.400 -0.151 0.000 0.804 303 E CB 1.003 30.646 29.700 -0.096 0.000 1.110 303 E HN -0.023 nan 8.360 nan 0.000 0.394 304 D N 1.412 121.453 120.400 -0.598 0.000 2.378 304 D HA -0.069 4.567 4.640 -0.007 0.000 0.222 304 D C 1.057 177.194 176.300 -0.271 0.000 0.980 304 D CA 0.707 54.241 54.000 -0.778 0.000 0.907 304 D CB 0.417 40.888 40.800 -0.548 0.000 0.899 304 D HN 0.213 nan 8.370 nan 0.000 0.527 305 S N 0.173 115.769 115.700 -0.173 0.000 2.383 305 S HA -0.100 4.366 4.470 -0.007 0.000 0.227 305 S C 0.481 175.054 174.600 -0.045 0.000 1.026 305 S CA 0.376 58.526 58.200 -0.084 0.000 0.981 305 S CB -0.203 62.957 63.200 -0.067 0.000 0.818 305 S HN 0.316 nan 8.310 nan 0.000 0.472 306 D N 2.203 122.584 120.400 -0.032 0.000 2.449 306 D HA 0.087 4.723 4.640 -0.007 0.000 0.236 306 D C -1.486 174.839 176.300 0.042 0.000 1.149 306 D CA -1.388 52.619 54.000 0.012 0.000 0.878 306 D CB 0.257 41.076 40.800 0.030 0.000 1.198 306 D HN 0.114 nan 8.370 nan 0.000 0.446 307 P HA -0.050 nan 4.420 nan 0.000 0.233 307 P C -0.063 177.285 177.300 0.080 0.000 1.167 307 P CA 0.862 63.989 63.100 0.046 0.000 0.770 307 P CB 0.517 32.235 31.700 0.030 0.000 0.837 308 D N -2.486 117.974 120.400 0.100 0.000 2.433 308 D HA 0.019 4.655 4.640 -0.007 0.000 0.211 308 D C 0.496 176.910 176.300 0.190 0.000 1.114 308 D CA -0.113 53.966 54.000 0.132 0.000 0.837 308 D CB -0.457 40.402 40.800 0.097 0.000 0.984 308 D HN 0.299 nan 8.370 nan 0.000 0.505 309 H N 0.797 119.890 119.070 0.039 0.000 2.897 309 H HA 0.179 4.732 4.556 -0.006 0.000 0.347 309 H C -0.502 174.857 175.328 0.051 0.000 1.068 309 H CA 0.224 56.237 56.048 -0.058 0.000 1.426 309 H CB 0.138 29.849 29.762 -0.086 0.000 1.410 309 H HN -0.139 nan 8.280 nan 0.000 0.597 310 F N 1.713 121.427 119.950 -0.394 0.000 2.588 310 F HA 0.347 4.870 4.527 -0.006 0.000 0.314 310 F C 0.079 175.724 175.800 -0.258 0.000 1.069 310 F CA -1.120 56.768 58.000 -0.186 0.000 0.931 310 F CB 1.314 40.253 39.000 -0.101 0.000 1.260 310 F HN 0.378 nan 8.300 nan 0.000 0.465 311 D N -0.072 120.400 120.400 0.120 0.000 2.240 311 D HA 0.047 4.683 4.640 -0.007 0.000 0.206 311 D C 0.422 176.779 176.300 0.095 0.000 0.963 311 D CA 1.336 55.379 54.000 0.072 0.000 0.863 311 D CB 0.509 41.381 40.800 0.120 0.000 0.973 311 D HN 0.562 nan 8.370 nan 0.000 0.501 312 T N -0.663 114.020 114.554 0.215 0.000 2.916 312 T HA 0.647 4.993 4.350 -0.007 0.000 0.305 312 T C -1.809 173.037 174.700 0.242 0.000 1.119 312 T CA -0.693 61.510 62.100 0.172 0.000 1.008 312 T CB 1.816 70.705 68.868 0.035 0.000 1.129 312 T HN -0.042 nan 8.240 nan 0.000 0.480 313 A N 4.028 126.976 122.820 0.215 0.000 2.342 313 A HA 0.877 5.194 4.320 -0.007 0.000 0.323 313 A C -0.937 176.824 177.584 0.294 0.000 1.125 313 A CA -0.680 51.479 52.037 0.204 0.000 0.785 313 A CB 0.699 19.823 19.000 0.208 0.000 1.221 313 A HN 0.813 nan 8.150 nan 0.000 0.463 314 I N 2.238 122.952 120.570 0.239 0.000 2.582 314 I HA 0.382 4.548 4.170 -0.007 0.000 0.292 314 I C -1.277 174.758 176.117 -0.136 0.000 1.066 314 I CA -0.777 60.532 61.300 0.016 0.000 1.053 314 I CB 2.040 40.005 38.000 -0.059 0.000 1.241 314 I HN 0.573 nan 8.210 nan 0.000 0.421 315 L N 6.499 127.355 121.223 -0.611 0.000 2.333 315 L HA 0.586 4.922 4.340 -0.007 0.000 0.280 315 L C -1.488 175.085 176.870 -0.496 0.000 1.004 315 L CA 0.044 54.508 54.840 -0.625 0.000 0.820 315 L CB 1.205 42.528 42.059 -1.227 0.000 1.247 315 L HN 0.263 nan 8.230 nan 0.000 0.416 316 F N 3.205 123.050 119.950 -0.174 0.000 2.405 316 F HA 0.537 5.059 4.527 -0.007 0.000 0.355 316 F C 0.732 176.469 175.800 -0.105 0.000 1.121 316 F CA -0.321 57.618 58.000 -0.101 0.000 1.112 316 F CB 1.837 40.819 39.000 -0.030 0.000 1.126 316 F HN 0.474 nan 8.300 nan 0.000 0.481 317 T N 2.690 117.258 114.554 0.025 0.000 2.856 317 T HA 0.399 4.745 4.350 -0.007 0.000 0.283 317 T C -0.091 174.603 174.700 -0.009 0.000 1.008 317 T CA -0.768 61.323 62.100 -0.015 0.000 0.997 317 T CB 0.981 69.801 68.868 -0.080 0.000 0.992 317 T HN 0.609 nan 8.240 nan 0.000 0.454 318 R N 3.203 123.685 120.500 -0.030 0.000 4.141 318 R HA 0.341 4.677 4.340 -0.007 0.000 0.281 318 R C -0.297 175.934 176.300 -0.115 0.000 1.608 318 R CA -0.042 55.997 56.100 -0.101 0.000 1.426 318 R CB -0.231 29.983 30.300 -0.144 0.000 1.432 318 R HN 0.584 nan 8.270 nan 0.000 0.708 319 Q N 0.086 119.831 119.800 -0.090 0.000 2.304 319 Q HA 0.142 4.478 4.340 -0.007 0.000 0.270 319 Q C -1.419 174.534 176.000 -0.078 0.000 1.035 319 Q CA -1.004 54.750 55.803 -0.082 0.000 0.781 319 Q CB 2.283 30.982 28.738 -0.065 0.000 1.261 319 Q HN 0.156 nan 8.270 nan 0.000 0.444 320 D N 2.629 122.983 120.400 -0.076 0.000 2.389 320 D HA 0.083 4.719 4.640 -0.007 0.000 0.263 320 D C 0.124 176.392 176.300 -0.053 0.000 1.255 320 D CA 0.164 54.124 54.000 -0.066 0.000 0.914 320 D CB 0.661 41.425 40.800 -0.060 0.000 1.116 320 D HN 0.429 nan 8.370 nan 0.000 0.502 321 L N 1.601 122.793 121.223 -0.052 0.000 2.920 321 L HA 0.334 4.670 4.340 -0.007 0.000 0.257 321 L C 1.356 178.203 176.870 -0.039 0.000 1.150 321 L CA -0.217 54.597 54.840 -0.043 0.000 0.959 321 L CB -0.373 41.658 42.059 -0.045 0.000 1.321 321 L HN 0.301 nan 8.230 nan 0.000 0.555 322 c N 1.065 119.640 118.600 -0.042 0.000 2.618 322 c HA 0.406 4.972 4.570 -0.007 0.000 0.264 322 c C 2.474 176.543 174.090 -0.034 0.000 1.334 322 c CA 0.426 56.732 56.329 -0.038 0.000 1.731 322 c CB -1.279 41.204 42.510 -0.045 0.000 1.852 322 c HN 0.734 nan 8.230 nan 0.000 0.566 323 G N 0.293 109.073 108.800 -0.033 0.000 2.499 323 G HA2 -0.083 3.873 3.960 -0.007 0.000 0.213 323 G HA3 -0.083 3.873 3.960 -0.007 0.000 0.213 323 G C 1.711 176.598 174.900 -0.022 0.000 1.230 323 G CA 1.005 46.089 45.100 -0.026 0.000 0.813 323 G HN 0.305 nan 8.290 nan 0.000 0.542 324 V N 1.183 121.084 119.914 -0.023 0.000 2.379 324 V HA 0.053 4.169 4.120 -0.007 0.000 0.245 324 V C 1.807 177.891 176.094 -0.017 0.000 1.044 324 V CA 2.194 64.483 62.300 -0.019 0.000 1.036 324 V CB -0.181 31.631 31.823 -0.019 0.000 0.664 324 V HN 0.553 nan 8.190 nan 0.000 0.453 325 S N -0.415 115.273 115.700 -0.020 0.000 2.753 325 S HA 0.521 4.987 4.470 -0.007 0.000 0.302 325 S C 0.018 174.607 174.600 -0.018 0.000 1.104 325 S CA 0.148 58.338 58.200 -0.018 0.000 0.968 325 S CB 1.383 64.573 63.200 -0.018 0.000 1.278 325 S HN 0.604 nan 8.310 nan 0.000 0.549 326 T N -0.938 113.606 114.554 -0.016 0.000 2.770 326 T HA 0.632 4.978 4.350 -0.007 0.000 0.283 326 T C 0.186 174.877 174.700 -0.014 0.000 0.988 326 T CA -0.836 61.255 62.100 -0.015 0.000 0.957 326 T CB -0.605 68.257 68.868 -0.010 0.000 0.930 326 T HN 1.103 nan 8.240 nan 0.000 0.443 327 c N 2.060 120.650 118.600 -0.017 0.000 2.470 327 c HA 0.647 5.213 4.570 -0.007 0.000 0.341 327 c C 1.535 175.626 174.090 0.001 0.000 1.190 327 c CA -0.687 55.634 56.329 -0.013 0.000 1.904 327 c CB 1.407 43.903 42.510 -0.023 0.000 2.354 327 c HN 0.895 nan 8.230 nan 0.000 0.509 328 D N 0.355 120.772 120.400 0.029 0.000 2.097 328 D HA -0.040 4.596 4.640 -0.007 0.000 0.195 328 D C 1.649 177.969 176.300 0.035 0.000 0.989 328 D CA 2.175 56.230 54.000 0.092 0.000 0.827 328 D CB 0.305 41.211 40.800 0.176 0.000 0.966 328 D HN 0.830 nan 8.370 nan 0.000 0.456 329 T N -1.720 112.826 114.554 -0.014 0.000 3.536 329 T HA 0.283 4.629 4.350 -0.007 0.000 0.242 329 T C 0.737 175.393 174.700 -0.073 0.000 0.980 329 T CA -0.293 61.742 62.100 -0.109 0.000 1.132 329 T CB 0.945 69.669 68.868 -0.240 0.000 1.185 329 T HN -0.052 nan 8.240 nan 0.000 0.374 330 L N 1.243 122.439 121.223 -0.045 0.000 3.425 330 L HA 0.637 4.973 4.340 -0.007 0.000 0.330 330 L C 0.294 177.145 176.870 -0.031 0.000 1.317 330 L CA -0.467 54.349 54.840 -0.040 0.000 0.940 330 L CB 1.307 43.341 42.059 -0.041 0.000 1.378 330 L HN 0.468 nan 8.230 nan 0.000 0.611 331 G N -0.135 108.657 108.800 -0.014 0.000 2.489 331 G HA2 0.649 4.605 3.960 -0.007 0.000 0.305 331 G HA3 0.649 4.605 3.960 -0.007 0.000 0.305 331 G C -1.759 173.143 174.900 0.004 0.000 1.311 331 G CA -0.488 44.598 45.100 -0.024 0.000 0.813 331 G HN -0.172 nan 8.290 nan 0.000 0.480 332 M N -0.064 119.528 119.600 -0.012 0.000 2.446 332 M HA 0.793 5.269 4.480 -0.007 0.000 0.294 332 M C -0.514 175.784 176.300 -0.004 0.000 1.158 332 M CA -0.800 54.495 55.300 -0.009 0.000 0.899 332 M CB 1.573 34.159 32.600 -0.023 0.000 1.687 332 M HN 1.469 nan 8.290 nan 0.000 0.455 333 A N 1.549 124.351 122.820 -0.031 0.000 2.589 333 A HA 0.663 4.979 4.320 -0.007 0.000 0.296 333 A C -1.419 176.098 177.584 -0.113 0.000 1.062 333 A CA -0.829 51.189 52.037 -0.032 0.000 0.686 333 A CB 1.438 20.466 19.000 0.048 0.000 1.282 333 A HN 0.761 nan 8.150 nan 0.000 0.404 334 D N 0.634 120.992 120.400 -0.069 0.000 2.329 334 D HA 0.424 5.060 4.640 -0.007 0.000 0.246 334 D C -0.189 176.052 176.300 -0.099 0.000 1.111 334 D CA 0.108 54.055 54.000 -0.088 0.000 0.941 334 D CB 1.754 42.528 40.800 -0.043 0.000 1.169 334 D HN 0.242 nan 8.370 nan 0.000 0.441 335 V N 0.227 120.071 119.914 -0.116 0.000 2.383 335 V HA 0.480 4.596 4.120 -0.007 0.000 0.275 335 V C 0.881 176.886 176.094 -0.149 0.000 1.036 335 V CA -0.562 61.662 62.300 -0.127 0.000 0.889 335 V CB 0.733 32.474 31.823 -0.136 0.000 0.985 335 V HN 0.868 nan 8.190 nan 0.000 0.459 336 G N 3.934 112.587 108.800 -0.245 0.000 2.422 336 G HA2 -0.152 3.804 3.960 -0.007 0.000 0.290 336 G HA3 -0.152 3.804 3.960 -0.007 0.000 0.290 336 G C 0.231 175.150 174.900 0.032 0.000 1.059 336 G CA 0.317 45.223 45.100 -0.324 0.000 1.242 336 G HN 1.499 nan 8.290 nan 0.000 0.520 337 T N -3.341 111.241 114.554 0.047 0.000 3.475 337 T HA 0.386 4.732 4.350 -0.007 0.000 0.310 337 T C 1.831 176.557 174.700 0.044 0.000 0.963 337 T CA 0.882 63.023 62.100 0.068 0.000 0.985 337 T CB 0.370 69.243 68.868 0.009 0.000 1.198 337 T HN 0.769 nan 8.240 nan 0.000 0.508 338 V N 0.407 120.363 119.914 0.070 0.000 2.287 338 V HA -0.118 3.998 4.120 -0.007 0.000 0.248 338 V C 2.327 178.403 176.094 -0.031 0.000 1.053 338 V CA 1.478 63.746 62.300 -0.053 0.000 1.027 338 V CB -0.899 30.904 31.823 -0.033 0.000 0.646 338 V HN 0.735 nan 8.190 nan 0.000 0.447 339 c N 0.216 118.800 118.600 -0.028 0.000 2.668 339 c HA 0.311 4.877 4.570 -0.007 0.000 0.301 339 c C 0.681 174.763 174.090 -0.013 0.000 1.351 339 c CA -0.701 55.562 56.329 -0.111 0.000 1.757 339 c CB -1.371 40.855 42.510 -0.473 0.000 2.179 339 c HN 0.488 nan 8.230 nan 0.000 0.586 340 D N 1.323 121.737 120.400 0.023 0.000 2.443 340 D HA 0.238 4.874 4.640 -0.007 0.000 0.221 340 D C -1.788 174.508 176.300 -0.006 0.000 1.097 340 D CA -1.966 52.055 54.000 0.035 0.000 0.865 340 D CB 1.333 42.167 40.800 0.056 0.000 1.034 340 D HN 0.063 nan 8.370 nan 0.000 0.511 341 P HA -0.017 nan 4.420 nan 0.000 0.234 341 P C 0.457 177.698 177.300 -0.098 0.000 1.162 341 P CA 0.607 63.638 63.100 -0.115 0.000 0.759 341 P CB 0.412 32.033 31.700 -0.132 0.000 0.813 342 A N -0.843 121.950 122.820 -0.045 0.000 2.167 342 A HA 0.136 4.453 4.320 -0.007 0.000 0.208 342 A C 1.808 179.387 177.584 -0.009 0.000 1.198 342 A CA 0.257 52.274 52.037 -0.033 0.000 0.863 342 A CB 0.135 19.123 19.000 -0.020 0.000 0.904 342 A HN 0.025 nan 8.150 nan 0.000 0.484 343 R N 0.221 120.723 120.500 0.003 0.000 2.543 343 R HA 0.104 4.440 4.340 -0.007 0.000 0.323 343 R C 0.344 176.655 176.300 0.018 0.000 1.002 343 R CA 0.716 56.826 56.100 0.017 0.000 1.106 343 R CB 0.348 30.661 30.300 0.021 0.000 1.280 343 R HN 0.452 nan 8.270 nan 0.000 0.549 344 S N -0.127 115.584 115.700 0.018 0.000 2.945 344 S HA 0.202 4.669 4.470 -0.007 0.000 0.227 344 S C 0.454 175.098 174.600 0.074 0.000 1.353 344 S CA -0.692 57.519 58.200 0.018 0.000 1.236 344 S CB -0.598 62.603 63.200 0.002 0.000 1.069 344 S HN 0.122 nan 8.310 nan 0.000 0.509 345 c N 1.449 120.111 118.600 0.102 0.000 2.362 345 c HA 0.968 5.534 4.570 -0.007 0.000 0.363 345 c C 0.754 174.938 174.090 0.157 0.000 1.220 345 c CA -0.396 56.068 56.329 0.224 0.000 2.379 345 c CB 0.611 43.290 42.510 0.282 0.000 2.351 345 c HN 0.906 nan 8.230 nan 0.000 0.582 346 A N 1.557 124.478 122.820 0.169 0.000 2.547 346 A HA 0.781 5.097 4.320 -0.007 0.000 0.297 346 A C -1.434 176.058 177.584 -0.152 0.000 1.056 346 A CA -0.264 51.776 52.037 0.007 0.000 0.688 346 A CB 0.795 19.781 19.000 -0.022 0.000 1.282 346 A HN 0.607 nan 8.150 nan 0.000 0.400 347 I N 1.789 122.254 120.570 -0.174 0.000 2.465 347 I HA 0.582 4.748 4.170 -0.007 0.000 0.291 347 I C -0.729 175.231 176.117 -0.262 0.000 1.014 347 I CA -0.802 60.329 61.300 -0.282 0.000 1.093 347 I CB 1.519 39.401 38.000 -0.196 0.000 1.267 347 I HN 0.332 nan 8.210 nan 0.000 0.431 348 V N 5.489 125.180 119.914 -0.372 0.000 2.524 348 V HA 0.253 4.369 4.120 -0.007 0.000 0.297 348 V C 0.119 176.117 176.094 -0.160 0.000 1.035 348 V CA -0.824 61.301 62.300 -0.292 0.000 0.867 348 V CB 2.060 33.593 31.823 -0.483 0.000 1.004 348 V HN 0.739 nan 8.190 nan 0.000 0.426 349 E N 3.118 123.270 120.200 -0.080 0.000 2.324 349 E HA 0.102 4.448 4.350 -0.007 0.000 0.271 349 E C -0.735 175.880 176.600 0.024 0.000 1.028 349 E CA -0.359 56.019 56.400 -0.037 0.000 0.890 349 E CB 0.761 30.428 29.700 -0.056 0.000 1.004 349 E HN 0.714 nan 8.360 nan 0.000 0.431 350 D N 3.595 124.033 120.400 0.063 0.000 2.316 350 D HA 0.016 4.652 4.640 -0.007 0.000 0.245 350 D C -0.283 176.006 176.300 -0.018 0.000 1.171 350 D CA -0.362 53.708 54.000 0.115 0.000 0.856 350 D CB 0.826 41.749 40.800 0.206 0.000 1.090 350 D HN 0.450 nan 8.370 nan 0.000 0.476 351 D N 2.856 123.246 120.400 -0.016 0.000 2.501 351 D HA 0.321 4.957 4.640 -0.007 0.000 0.224 351 D C 0.705 176.947 176.300 -0.097 0.000 1.202 351 D CA -0.292 53.637 54.000 -0.118 0.000 0.829 351 D CB 0.104 40.817 40.800 -0.146 0.000 1.023 351 D HN 0.503 nan 8.370 nan 0.000 0.499 352 G N -0.106 108.717 108.800 0.039 0.000 2.278 352 G HA2 -0.087 3.869 3.960 -0.007 0.000 0.265 352 G HA3 -0.087 3.869 3.960 -0.007 0.000 0.265 352 G C -0.347 174.661 174.900 0.181 0.000 1.329 352 G CA -0.314 44.843 45.100 0.096 0.000 1.017 352 G HN 0.066 nan 8.290 nan 0.000 0.472 353 L N 0.828 122.116 121.223 0.107 0.000 2.478 353 L HA 0.175 4.511 4.340 -0.007 0.000 0.223 353 L C 2.771 179.695 176.870 0.091 0.000 1.140 353 L CA 1.824 56.683 54.840 0.031 0.000 0.842 353 L CB -0.611 41.451 42.059 0.006 0.000 0.953 353 L HN 0.599 nan 8.230 nan 0.000 0.452 354 Q N -1.302 118.574 119.800 0.128 0.000 2.224 354 Q HA -0.106 4.230 4.340 -0.007 0.000 0.203 354 Q C 2.293 178.429 176.000 0.226 0.000 0.970 354 Q CA 1.223 57.150 55.803 0.207 0.000 0.865 354 Q CB -0.425 28.368 28.738 0.091 0.000 0.922 354 Q HN 0.572 nan 8.270 nan 0.000 0.445 355 S N -0.218 115.576 115.700 0.157 0.000 2.537 355 S HA -0.048 4.418 4.470 -0.007 0.000 0.240 355 S C 1.892 176.610 174.600 0.197 0.000 0.981 355 S CA 0.588 58.896 58.200 0.179 0.000 0.948 355 S CB -0.216 63.124 63.200 0.232 0.000 0.759 355 S HN 0.380 nan 8.310 nan 0.000 0.531 356 A N 1.511 124.402 122.820 0.118 0.000 1.858 356 A HA 0.103 4.419 4.320 -0.007 0.000 0.216 356 A C 1.804 179.377 177.584 -0.017 0.000 1.190 356 A CA 1.375 53.416 52.037 0.006 0.000 0.617 356 A CB -1.134 17.770 19.000 -0.161 0.000 0.827 356 A HN 0.566 nan 8.150 nan 0.000 0.443 357 F N 0.874 120.853 119.950 0.049 0.000 2.171 357 F HA -0.155 4.368 4.527 -0.006 0.000 0.300 357 F C 2.768 178.607 175.800 0.064 0.000 1.090 357 F CA 1.769 59.783 58.000 0.023 0.000 1.293 357 F CB -1.058 37.916 39.000 -0.043 0.000 1.013 357 F HN 0.143 nan 8.300 nan 0.000 0.486 358 T N 0.075 114.766 114.554 0.228 0.000 2.665 358 T HA -0.287 4.059 4.350 -0.007 0.000 0.268 358 T C 2.286 177.091 174.700 0.174 0.000 1.035 358 T CA 1.481 63.672 62.100 0.151 0.000 1.151 358 T CB -0.785 68.136 68.868 0.089 0.000 0.862 358 T HN 0.334 nan 8.240 nan 0.000 0.438 359 A N 1.647 124.558 122.820 0.152 0.000 1.858 359 A HA 0.128 4.444 4.320 -0.007 0.000 0.216 359 A C 2.727 180.456 177.584 0.242 0.000 1.190 359 A CA 2.046 54.161 52.037 0.130 0.000 0.617 359 A CB -1.360 17.741 19.000 0.168 0.000 0.827 359 A HN 0.523 nan 8.150 nan 0.000 0.443 360 A N -0.943 122.058 122.820 0.301 0.000 1.892 360 A HA -0.270 4.046 4.320 -0.007 0.000 0.218 360 A C 2.039 179.929 177.584 0.511 0.000 1.188 360 A CA 2.417 54.761 52.037 0.511 0.000 0.631 360 A CB -1.067 18.104 19.000 0.285 0.000 0.822 360 A HN 0.801 nan 8.150 nan 0.000 0.447 361 H N -0.644 118.574 119.070 0.247 0.000 2.290 361 H HA -0.152 4.401 4.556 -0.006 0.000 0.298 361 H C 2.322 177.775 175.328 0.209 0.000 1.087 361 H CA 2.250 58.412 56.048 0.190 0.000 1.291 361 H CB 0.002 29.841 29.762 0.128 0.000 1.369 361 H HN 0.398 nan 8.280 nan 0.000 0.492 362 Q N 0.359 120.361 119.800 0.337 0.000 2.061 362 Q HA -0.134 4.202 4.340 -0.007 0.000 0.204 362 Q C 2.742 178.871 176.000 0.214 0.000 0.984 362 Q CA 1.315 57.289 55.803 0.285 0.000 0.846 362 Q CB -0.548 28.295 28.738 0.174 0.000 0.902 362 Q HN 0.540 nan 8.270 nan 0.000 0.421 363 L N -0.066 121.306 121.223 0.249 0.000 2.083 363 L HA -0.143 4.193 4.340 -0.007 0.000 0.209 363 L C 2.343 179.481 176.870 0.447 0.000 1.083 363 L CA 1.160 56.154 54.840 0.257 0.000 0.752 363 L CB -1.039 41.181 42.059 0.269 0.000 0.899 363 L HN 0.305 nan 8.230 nan 0.000 0.433 364 G N -0.825 108.298 108.800 0.538 0.000 2.529 364 G HA2 -0.310 3.646 3.960 -0.007 0.000 0.219 364 G HA3 -0.310 3.646 3.960 -0.007 0.000 0.219 364 G C 1.352 176.294 174.900 0.070 0.000 1.177 364 G CA 0.772 46.073 45.100 0.334 0.000 0.773 364 G HN 0.368 nan 8.290 nan 0.000 0.573 365 H N 0.138 119.202 119.070 -0.010 0.000 2.352 365 H HA -0.071 4.481 4.556 -0.007 0.000 0.299 365 H C 2.891 178.127 175.328 -0.154 0.000 1.097 365 H CA 1.390 57.362 56.048 -0.126 0.000 1.311 365 H CB -0.589 29.101 29.762 -0.119 0.000 1.377 365 H HN 0.208 nan 8.280 nan 0.000 0.504 366 V N 0.681 120.580 119.914 -0.025 0.000 2.392 366 V HA -0.237 3.879 4.120 -0.007 0.000 0.249 366 V C 1.529 177.409 176.094 -0.356 0.000 1.059 366 V CA 1.451 63.616 62.300 -0.225 0.000 1.051 366 V CB -0.749 30.865 31.823 -0.349 0.000 0.658 366 V HN 0.204 nan 8.190 nan 0.000 0.455 367 F N 0.496 120.410 119.950 -0.060 0.000 2.696 367 F HA 0.274 4.796 4.527 -0.007 0.000 0.296 367 F C 1.340 176.736 175.800 -0.673 0.000 1.181 367 F CA 0.352 58.255 58.000 -0.160 0.000 1.411 367 F CB -0.839 38.198 39.000 0.062 0.000 1.014 367 F HN 0.203 nan 8.300 nan 0.000 0.512 368 N N -0.022 118.318 118.700 -0.600 0.000 2.909 368 N HA -0.233 4.503 4.740 -0.007 0.000 0.242 368 N C -0.073 175.253 175.510 -0.308 0.000 0.975 368 N CA 0.635 53.314 53.050 -0.618 0.000 0.921 368 N CB -1.118 36.627 38.487 -1.238 0.000 1.112 368 N HN 0.280 nan 8.380 nan 0.000 0.581 369 M N 0.801 120.245 119.600 -0.259 0.000 2.238 369 M HA 0.224 4.700 4.480 -0.007 0.000 0.347 369 M C 0.716 176.745 176.300 -0.453 0.000 1.173 369 M CA 0.254 55.325 55.300 -0.381 0.000 1.147 369 M CB 0.614 33.056 32.600 -0.264 0.000 1.547 369 M HN 0.059 nan 8.290 nan 0.000 0.455 370 L N 0.803 121.641 121.223 -0.643 0.000 2.491 370 L HA 0.481 4.817 4.340 -0.007 0.000 0.264 370 L C -0.071 176.600 176.870 -0.332 0.000 1.053 370 L CA -1.035 53.523 54.840 -0.471 0.000 0.858 370 L CB 0.728 42.497 42.059 -0.483 0.000 1.519 370 L HN 0.593 nan 8.230 nan 0.000 0.508 371 H N -0.763 118.259 119.070 -0.080 0.000 2.547 371 H HA 0.059 4.612 4.556 -0.006 0.000 0.362 371 H C -0.427 174.884 175.328 -0.028 0.000 1.181 371 H CA -0.715 55.325 56.048 -0.014 0.000 1.376 371 H CB 0.929 30.734 29.762 0.072 0.000 1.488 371 H HN 0.458 nan 8.280 nan 0.000 0.583 372 D N 0.776 121.270 120.400 0.158 0.000 2.338 372 D HA -0.063 4.573 4.640 -0.007 0.000 0.239 372 D C 0.459 176.810 176.300 0.086 0.000 1.095 372 D CA 0.590 54.648 54.000 0.097 0.000 0.888 372 D CB 0.061 40.927 40.800 0.109 0.000 0.899 372 D HN 0.423 nan 8.370 nan 0.000 0.525 373 N N -0.545 118.219 118.700 0.107 0.000 2.332 373 N HA -0.039 4.697 4.740 -0.007 0.000 0.190 373 N C 0.374 175.930 175.510 0.076 0.000 1.117 373 N CA 0.047 53.144 53.050 0.078 0.000 0.883 373 N CB 0.482 39.008 38.487 0.064 0.000 1.089 373 N HN 0.037 nan 8.380 nan 0.000 0.480 374 S N 0.719 116.469 115.700 0.083 0.000 2.584 374 S HA 0.040 4.506 4.470 -0.007 0.000 0.270 374 S C 1.411 176.037 174.600 0.044 0.000 1.346 374 S CA -0.299 57.930 58.200 0.049 0.000 1.018 374 S CB 1.130 64.332 63.200 0.003 0.000 0.899 374 S HN 0.327 nan 8.310 nan 0.000 0.542 375 K N 0.515 120.940 120.400 0.043 0.000 2.057 375 K HA -0.024 4.292 4.320 -0.007 0.000 0.207 375 K C -1.239 175.401 176.600 0.067 0.000 1.049 375 K CA 1.094 57.410 56.287 0.049 0.000 0.931 375 K CB -1.898 30.628 32.500 0.043 0.000 0.714 375 K HN 0.478 nan 8.250 nan 0.000 0.440 376 P HA 0.097 nan 4.420 nan 0.000 0.242 376 P C 0.269 177.672 177.300 0.173 0.000 1.197 376 P CA 0.283 63.471 63.100 0.145 0.000 0.765 376 P CB 0.067 31.907 31.700 0.234 0.000 0.936 377 c N -1.382 117.284 118.600 0.110 0.000 2.587 377 c HA 0.183 4.749 4.570 -0.007 0.000 0.287 377 c C 2.446 176.585 174.090 0.082 0.000 1.374 377 c CA -0.004 56.385 56.329 0.100 0.000 1.770 377 c CB -1.063 41.476 42.510 0.047 0.000 2.137 377 c HN 0.136 nan 8.230 nan 0.000 0.550 378 I N 1.350 121.959 120.570 0.066 0.000 2.381 378 I HA -0.260 3.907 4.170 -0.007 0.000 0.255 378 I C 2.362 178.511 176.117 0.053 0.000 1.140 378 I CA 1.265 62.599 61.300 0.056 0.000 1.404 378 I CB -0.169 37.859 38.000 0.047 0.000 1.075 378 I HN 0.375 nan 8.210 nan 0.000 0.433 379 S N 0.751 116.485 115.700 0.057 0.000 2.344 379 S HA -0.138 4.328 4.470 -0.007 0.000 0.217 379 S C 1.795 176.425 174.600 0.050 0.000 1.033 379 S CA 1.258 59.488 58.200 0.050 0.000 1.017 379 S CB -0.365 62.866 63.200 0.052 0.000 0.941 379 S HN 0.369 nan 8.310 nan 0.000 0.430 380 L N 1.434 122.695 121.223 0.063 0.000 2.549 380 L HA 0.002 4.338 4.340 -0.007 0.000 0.229 380 L C 0.729 177.629 176.870 0.049 0.000 1.158 380 L CA 0.184 55.058 54.840 0.056 0.000 0.842 380 L CB -0.564 41.541 42.059 0.076 0.000 0.952 380 L HN 0.213 nan 8.230 nan 0.000 0.452 389 H N -0.455 118.560 119.070 -0.091 0.000 2.737 389 H HA 0.249 4.802 4.556 -0.006 0.000 0.358 389 H C 1.248 176.494 175.328 -0.137 0.000 1.187 389 H CA -0.266 55.714 56.048 -0.114 0.000 1.221 389 H CB 2.042 31.776 29.762 -0.047 0.000 1.799 389 H HN -0.208 nan 8.280 nan 0.000 0.568 390 V N 0.736 120.585 119.914 -0.108 0.000 2.332 390 V HA -0.232 3.884 4.120 -0.007 0.000 0.248 390 V C 2.028 178.205 176.094 0.138 0.000 1.055 390 V CA 1.588 63.783 62.300 -0.175 0.000 1.038 390 V CB -0.354 30.971 31.823 -0.831 0.000 0.651 390 V HN 0.589 nan 8.190 nan 0.000 0.450 391 M N -0.216 119.478 119.600 0.157 0.000 2.563 391 M HA 0.299 4.775 4.480 -0.007 0.000 0.231 391 M C 0.847 177.335 176.300 0.314 0.000 1.136 391 M CA -0.445 54.993 55.300 0.230 0.000 1.026 391 M CB -1.273 31.394 32.600 0.111 0.000 1.597 391 M HN 0.316 nan 8.290 nan 0.000 0.495 392 A N 2.073 124.994 122.820 0.167 0.000 2.425 392 A HA 0.345 4.661 4.320 -0.007 0.000 0.249 392 A C -1.132 176.382 177.584 -0.116 0.000 1.084 392 A CA -0.911 51.143 52.037 0.029 0.000 0.781 392 A CB -0.134 18.843 19.000 -0.039 0.000 1.019 392 A HN 0.206 nan 8.150 nan 0.000 0.490 393 P HA -0.021 nan 4.420 nan 0.000 0.223 393 P C 0.219 177.311 177.300 -0.346 0.000 1.151 393 P CA 0.771 63.559 63.100 -0.519 0.000 0.787 393 P CB -0.166 31.252 31.700 -0.470 0.000 0.788 394 V N 2.719 122.479 119.914 -0.257 0.000 2.644 394 V HA 0.156 4.272 4.120 -0.007 0.000 0.295 394 V C 1.347 177.278 176.094 -0.272 0.000 1.053 394 V CA -0.964 61.196 62.300 -0.233 0.000 0.987 394 V CB 0.929 32.636 31.823 -0.194 0.000 1.006 394 V HN 0.027 nan 8.190 nan 0.000 0.472 395 M N 2.510 121.950 119.600 -0.267 0.000 2.802 395 M HA 0.394 4.870 4.480 -0.007 0.000 0.335 395 M C 0.146 176.216 176.300 -0.384 0.000 1.744 395 M CA 0.304 55.427 55.300 -0.295 0.000 1.363 395 M CB -0.673 31.783 32.600 -0.240 0.000 1.965 395 M HN 0.673 nan 8.290 nan 0.000 0.460 396 A N 3.578 126.168 122.820 -0.382 0.000 2.304 396 A HA 0.324 4.640 4.320 -0.007 0.000 0.271 396 A C -0.105 177.180 177.584 -0.497 0.000 1.091 396 A CA -0.565 51.224 52.037 -0.414 0.000 0.812 396 A CB 0.227 19.056 19.000 -0.284 0.000 1.056 396 A HN 0.827 nan 8.150 nan 0.000 0.489 397 H N 1.567 120.494 119.070 -0.237 0.000 3.092 397 H HA 0.200 4.752 4.556 -0.007 0.000 0.263 397 H C -0.399 174.773 175.328 -0.260 0.000 1.611 397 H CA -0.090 55.816 56.048 -0.237 0.000 1.457 397 H CB -0.516 29.146 29.762 -0.167 0.000 1.731 397 H HN 0.249 nan 8.280 nan 0.000 0.532 398 V N 3.401 123.161 119.914 -0.257 0.000 2.439 398 V HA -0.093 4.023 4.120 -0.007 0.000 0.271 398 V C 0.899 176.912 176.094 -0.135 0.000 1.040 398 V CA -0.296 61.860 62.300 -0.239 0.000 1.002 398 V CB 0.695 32.332 31.823 -0.310 0.000 1.000 398 V HN 0.583 nan 8.190 nan 0.000 0.477 399 D N 8.492 128.813 120.400 -0.130 0.000 2.417 399 D HA 0.112 4.748 4.640 -0.007 0.000 0.250 399 D C -1.144 175.122 176.300 -0.056 0.000 1.166 399 D CA -1.749 52.204 54.000 -0.078 0.000 0.881 399 D CB 1.640 42.395 40.800 -0.075 0.000 1.164 399 D HN 0.281 nan 8.370 nan 0.000 0.467 400 P HA -0.028 nan 4.420 nan 0.000 0.236 400 P C 0.533 177.842 177.300 0.015 0.000 1.177 400 P CA 0.458 63.556 63.100 -0.004 0.000 0.773 400 P CB 0.590 32.321 31.700 0.052 0.000 0.878 401 E N 0.303 120.530 120.200 0.045 0.000 2.230 401 E HA -0.023 4.323 4.350 -0.007 0.000 0.192 401 E C 0.705 177.412 176.600 0.178 0.000 0.987 401 E CA 0.712 57.197 56.400 0.142 0.000 0.841 401 E CB 0.230 29.994 29.700 0.107 0.000 0.783 401 E HN 0.416 nan 8.360 nan 0.000 0.481 402 E N -0.164 120.056 120.200 0.034 0.000 3.191 402 E HA 0.127 4.473 4.350 -0.007 0.000 0.303 402 E C -2.266 174.342 176.600 0.015 0.000 1.197 402 E CA -1.435 55.011 56.400 0.077 0.000 0.901 402 E CB 1.020 30.845 29.700 0.207 0.000 1.446 402 E HN -0.177 nan 8.360 nan 0.000 0.385 403 P HA -0.153 nan 4.420 nan 0.000 0.216 403 P C -0.472 176.636 177.300 -0.321 0.000 1.154 403 P CA 1.398 64.280 63.100 -0.364 0.000 0.865 403 P CB 0.123 31.435 31.700 -0.647 0.000 0.789 404 W N -0.504 120.758 121.300 -0.063 0.000 2.578 404 W HA 0.412 5.070 4.660 -0.004 0.000 0.346 404 W C 0.528 176.841 176.519 -0.343 0.000 1.075 404 W CA -0.666 56.599 57.345 -0.134 0.000 1.233 404 W CB 0.558 29.932 29.460 -0.144 0.000 1.358 404 W HN -0.296 nan 8.180 nan 0.000 0.574 405 S N 1.131 116.772 115.700 -0.098 0.000 2.584 405 S HA 0.289 4.755 4.470 -0.007 0.000 0.273 405 S C -1.923 172.630 174.600 -0.078 0.000 1.311 405 S CA -1.075 56.944 58.200 -0.301 0.000 1.034 405 S CB 1.542 64.662 63.200 -0.134 0.000 0.939 405 S HN 0.265 nan 8.310 nan 0.000 0.513 406 P HA -0.044 nan 4.420 nan 0.000 0.221 406 P C 1.495 178.819 177.300 0.040 0.000 1.145 406 P CA 0.524 63.621 63.100 -0.005 0.000 0.795 406 P CB -0.163 31.537 31.700 -0.001 0.000 0.775 407 c N -0.329 118.307 118.600 0.061 0.000 2.489 407 c HA -0.100 4.466 4.570 -0.007 0.000 0.279 407 c C 2.913 177.129 174.090 0.210 0.000 1.266 407 c CA 1.746 58.163 56.329 0.147 0.000 1.707 407 c CB -1.467 41.115 42.510 0.121 0.000 2.059 407 c HN 0.290 nan 8.230 nan 0.000 0.481 408 S N 1.583 117.343 115.700 0.100 0.000 2.406 408 S HA 0.047 4.513 4.470 -0.007 0.000 0.228 408 S C 2.097 176.697 174.600 0.001 0.000 1.020 408 S CA 1.189 59.423 58.200 0.056 0.000 0.965 408 S CB -0.755 62.467 63.200 0.036 0.000 0.798 408 S HN 0.820 nan 8.310 nan 0.000 0.488 409 A N 1.872 124.687 122.820 -0.007 0.000 2.024 409 A HA -0.024 4.293 4.320 -0.007 0.000 0.220 409 A C 2.261 179.829 177.584 -0.026 0.000 1.164 409 A CA 1.492 53.497 52.037 -0.054 0.000 0.643 409 A CB -0.506 18.486 19.000 -0.014 0.000 0.806 409 A HN 0.520 nan 8.150 nan 0.000 0.451 410 R N -2.858 117.659 120.500 0.029 0.000 2.254 410 R HA 0.207 4.543 4.340 -0.007 0.000 0.193 410 R C 1.421 177.730 176.300 0.015 0.000 0.929 410 R CA 0.093 56.199 56.100 0.011 0.000 1.038 410 R CB -0.069 30.231 30.300 -0.000 0.000 1.009 410 R HN 0.441 nan 8.270 nan 0.000 0.512 411 F N 0.718 120.646 119.950 -0.037 0.000 2.259 411 F HA -0.061 4.463 4.527 -0.005 0.000 0.298 411 F C 2.043 177.842 175.800 -0.001 0.000 1.088 411 F CA 1.204 59.187 58.000 -0.029 0.000 1.358 411 F CB 0.121 39.082 39.000 -0.065 0.000 1.040 411 F HN -0.001 nan 8.300 nan 0.000 0.505 412 I N -1.261 119.396 120.570 0.146 0.000 2.584 412 I HA -0.206 3.960 4.170 -0.007 0.000 0.255 412 I C 2.056 178.248 176.117 0.125 0.000 1.145 412 I CA 0.999 62.375 61.300 0.127 0.000 1.462 412 I CB -0.259 37.696 38.000 -0.076 0.000 1.102 412 I HN 0.031 nan 8.210 nan 0.000 0.433 413 T N 0.850 115.430 114.554 0.043 0.000 2.643 413 T HA -0.193 4.153 4.350 -0.007 0.000 0.264 413 T C 1.447 176.180 174.700 0.055 0.000 1.045 413 T CA 1.864 63.977 62.100 0.022 0.000 1.155 413 T CB -0.341 68.520 68.868 -0.012 0.000 0.863 413 T HN 0.361 nan 8.240 nan 0.000 0.420 414 D N 0.313 120.738 120.400 0.041 0.000 2.158 414 D HA -0.079 4.557 4.640 -0.007 0.000 0.197 414 D C 1.717 178.114 176.300 0.161 0.000 0.995 414 D CA 0.827 54.853 54.000 0.044 0.000 0.846 414 D CB -0.462 40.304 40.800 -0.056 0.000 0.941 414 D HN 0.380 nan 8.370 nan 0.000 0.456 415 F N 0.745 120.722 119.950 0.046 0.000 2.075 415 F HA -0.141 4.384 4.527 -0.004 0.000 0.297 415 F C 2.240 178.163 175.800 0.206 0.000 1.113 415 F CA 1.010 59.087 58.000 0.128 0.000 1.218 415 F CB 0.058 39.130 39.000 0.120 0.000 0.984 415 F HN -0.113 nan 8.300 nan 0.000 0.472 416 L N -0.441 120.863 121.223 0.134 0.000 2.095 416 L HA -0.157 4.179 4.340 -0.007 0.000 0.204 416 L C 1.962 178.831 176.870 -0.001 0.000 1.080 416 L CA 0.912 55.764 54.840 0.020 0.000 0.759 416 L CB -0.707 41.378 42.059 0.044 0.000 0.914 416 L HN 0.042 nan 8.230 nan 0.000 0.439 417 D N 0.196 120.609 120.400 0.021 0.000 2.117 417 D HA -0.156 4.480 4.640 -0.007 0.000 0.197 417 D C 1.680 177.978 176.300 -0.004 0.000 0.987 417 D CA 1.041 55.044 54.000 0.004 0.000 0.829 417 D CB -0.270 40.534 40.800 0.006 0.000 0.961 417 D HN 0.199 nan 8.370 nan 0.000 0.460 418 N N -0.123 118.591 118.700 0.023 0.000 2.521 418 N HA 0.053 4.790 4.740 -0.007 0.000 0.188 418 N C 0.956 176.406 175.510 -0.101 0.000 1.146 418 N CA 0.920 53.975 53.050 0.009 0.000 0.893 418 N CB 0.670 39.223 38.487 0.109 0.000 0.975 418 N HN 0.240 nan 8.380 nan 0.000 0.451 419 G N 0.106 108.840 108.800 -0.109 0.000 2.165 419 G HA2 -0.285 3.671 3.960 -0.007 0.000 0.226 419 G HA3 -0.285 3.671 3.960 -0.007 0.000 0.226 419 G C 0.263 175.006 174.900 -0.262 0.000 1.035 419 G CA -0.191 44.813 45.100 -0.161 0.000 0.744 419 G HN 0.403 nan 8.290 nan 0.000 0.501 420 Y N -0.185 119.912 120.300 -0.339 0.000 2.500 420 Y HA 0.336 4.883 4.550 -0.005 0.000 0.270 420 Y C 2.412 178.055 175.900 -0.428 0.000 1.134 420 Y CA 0.939 58.744 58.100 -0.493 0.000 1.293 420 Y CB 0.819 38.543 38.460 -1.227 0.000 1.063 420 Y HN 0.374 nan 8.280 nan 0.000 0.534 421 G N -1.054 107.644 108.800 -0.170 0.000 3.949 421 G HA2 0.026 3.982 3.960 -0.007 0.000 0.295 421 G HA3 0.026 3.982 3.960 -0.007 0.000 0.295 421 G C 0.497 175.363 174.900 -0.058 0.000 1.286 421 G CA -0.201 44.860 45.100 -0.065 0.000 1.171 421 G HN 0.551 nan 8.290 nan 0.000 0.586 422 H N -1.999 117.058 119.070 -0.022 0.000 2.524 422 H HA -0.060 4.492 4.556 -0.007 0.000 0.282 422 H C 1.989 177.321 175.328 0.007 0.000 1.016 422 H CA 0.859 56.891 56.048 -0.027 0.000 1.270 422 H CB -0.633 29.089 29.762 -0.067 0.000 1.394 422 H HN 0.294 nan 8.280 nan 0.000 0.568 423 c N -0.911 117.603 118.600 -0.143 0.000 2.791 423 c HA 0.417 4.983 4.570 -0.007 0.000 0.270 423 c C 1.181 175.311 174.090 0.066 0.000 1.257 423 c CA -0.675 55.663 56.329 0.014 0.000 1.699 423 c CB -1.260 41.228 42.510 -0.037 0.000 1.904 423 c HN 0.403 nan 8.230 nan 0.000 0.603 424 L N 0.610 121.876 121.223 0.072 0.000 2.653 424 L HA 0.419 4.755 4.340 -0.007 0.000 0.231 424 L C 1.415 178.388 176.870 0.173 0.000 1.153 424 L CA 0.918 55.839 54.840 0.134 0.000 0.933 424 L CB -0.382 41.755 42.059 0.130 0.000 1.175 424 L HN 0.365 nan 8.230 nan 0.000 0.473 425 L N -0.861 120.454 121.223 0.154 0.000 2.766 425 L HA 0.192 4.528 4.340 -0.007 0.000 0.242 425 L C 0.213 177.197 176.870 0.191 0.000 1.136 425 L CA -0.135 54.807 54.840 0.171 0.000 0.933 425 L CB 0.205 42.326 42.059 0.103 0.000 1.241 425 L HN 0.206 nan 8.230 nan 0.000 0.522 426 D N -0.006 120.484 120.400 0.149 0.000 2.175 426 D HA 0.138 4.774 4.640 -0.007 0.000 0.248 426 D C -0.274 176.016 176.300 -0.017 0.000 1.047 426 D CA -0.579 53.461 54.000 0.068 0.000 0.883 426 D CB 1.339 42.151 40.800 0.021 0.000 1.180 426 D HN -0.208 nan 8.370 nan 0.000 0.438 427 K N 2.055 122.362 120.400 -0.156 0.000 2.448 427 K HA 0.155 4.471 4.320 -0.007 0.000 0.278 427 K C -1.988 174.442 176.600 -0.284 0.000 1.009 427 K CA -1.081 54.947 56.287 -0.432 0.000 0.995 427 K CB 0.405 32.718 32.500 -0.311 0.000 0.917 427 K HN 0.465 nan 8.250 nan 0.000 0.481 428 P HA 0.040 nan 4.420 nan 0.000 0.268 428 P C 0.335 177.576 177.300 -0.099 0.000 1.204 428 P CA 0.063 63.076 63.100 -0.144 0.000 0.768 428 P CB 0.910 32.537 31.700 -0.122 0.000 0.842 429 E N 3.173 123.350 120.200 -0.039 0.000 2.006 429 E HA 0.000 4.346 4.350 -0.007 0.000 0.192 429 E C 0.615 177.205 176.600 -0.017 0.000 0.993 429 E CA 1.495 57.880 56.400 -0.025 0.000 0.808 429 E CB -0.280 29.419 29.700 -0.000 0.000 0.764 429 E HN 0.574 nan 8.360 nan 0.000 0.449 430 A N 1.018 123.839 122.820 0.001 0.000 3.127 430 A HA 0.365 4.681 4.320 -0.007 0.000 0.319 430 A C -2.503 175.094 177.584 0.022 0.000 1.104 430 A CA -1.143 50.900 52.037 0.009 0.000 0.802 430 A CB 0.106 19.114 19.000 0.014 0.000 1.193 430 A HN 0.094 nan 8.150 nan 0.000 0.479 431 P HA 0.459 nan 4.420 nan 0.000 0.274 431 P C -0.241 177.090 177.300 0.052 0.000 1.246 431 P CA -0.332 62.790 63.100 0.037 0.000 0.795 431 P CB 0.920 32.640 31.700 0.032 0.000 1.006 432 L N 0.641 121.897 121.223 0.055 0.000 2.395 432 L HA 0.207 4.543 4.340 -0.007 0.000 0.269 432 L C 0.991 177.917 176.870 0.093 0.000 1.133 432 L CA -0.573 54.308 54.840 0.069 0.000 0.812 432 L CB 0.019 42.108 42.059 0.050 0.000 1.125 432 L HN 0.490 nan 8.230 nan 0.000 0.452 433 H N 2.620 121.697 119.070 0.013 0.000 2.742 433 H HA 0.360 4.912 4.556 -0.007 0.000 0.302 433 H C -0.721 174.613 175.328 0.009 0.000 1.069 433 H CA -0.192 55.863 56.048 0.012 0.000 1.446 433 H CB 0.492 30.259 29.762 0.007 0.000 1.462 433 H HN 0.322 nan 8.280 nan 0.000 0.499 434 L N 7.739 128.784 121.223 -0.298 0.000 2.375 434 L HA 0.359 4.695 4.340 -0.007 0.000 0.271 434 L C -1.807 174.887 176.870 -0.293 0.000 1.107 434 L CA -2.150 52.566 54.840 -0.207 0.000 0.806 434 L CB 1.047 43.019 42.059 -0.145 0.000 1.146 434 L HN 0.640 nan 8.230 nan 0.000 0.447 435 P HA 0.032 nan 4.420 nan 0.000 0.275 435 P C 0.383 177.624 177.300 -0.098 0.000 1.228 435 P CA -0.318 62.746 63.100 -0.061 0.000 0.786 435 P CB 1.386 33.081 31.700 -0.009 0.000 0.927 436 V N -0.982 118.887 119.914 -0.075 0.000 3.650 436 V HA 0.083 4.200 4.120 -0.007 0.000 0.271 436 V C 0.851 176.837 176.094 -0.180 0.000 1.281 436 V CA 0.478 62.708 62.300 -0.117 0.000 1.120 436 V CB -1.438 30.343 31.823 -0.070 0.000 0.856 436 V HN 0.614 nan 8.190 nan 0.000 0.443 437 T N -1.265 113.221 114.554 -0.113 0.000 2.899 437 T HA 0.500 4.847 4.350 -0.007 0.000 0.295 437 T C -0.299 174.338 174.700 -0.106 0.000 1.033 437 T CA -0.375 61.663 62.100 -0.103 0.000 1.084 437 T CB 0.703 69.567 68.868 -0.007 0.000 0.979 437 T HN 0.203 nan 8.240 nan 0.000 0.532 438 F N 2.398 122.374 119.950 0.043 0.000 2.506 438 F HA 0.255 4.778 4.527 -0.006 0.000 0.351 438 F C -1.078 174.765 175.800 0.071 0.000 1.136 438 F CA -2.109 55.924 58.000 0.056 0.000 1.298 438 F CB 0.859 39.897 39.000 0.063 0.000 1.145 438 F HN 0.464 nan 8.300 nan 0.000 0.593 439 P HA -0.082 nan 4.420 nan 0.000 0.219 439 P C 1.553 179.009 177.300 0.259 0.000 1.150 439 P CA 1.247 64.502 63.100 0.259 0.000 0.814 439 P CB 0.036 31.854 31.700 0.195 0.000 0.787 440 G N -0.395 108.540 108.800 0.226 0.000 2.471 440 G HA2 -0.229 3.727 3.960 -0.007 0.000 0.219 440 G HA3 -0.229 3.727 3.960 -0.007 0.000 0.219 440 G C 1.671 176.657 174.900 0.144 0.000 1.125 440 G CA 0.757 45.954 45.100 0.162 0.000 0.775 440 G HN 0.251 nan 8.290 nan 0.000 0.548 441 K N -0.259 120.246 120.400 0.175 0.000 2.308 441 K HA 0.127 4.443 4.320 -0.007 0.000 0.197 441 K C 1.757 178.394 176.600 0.062 0.000 1.049 441 K CA 0.444 56.807 56.287 0.127 0.000 0.991 441 K CB 0.264 32.868 32.500 0.173 0.000 0.836 441 K HN 0.001 nan 8.250 nan 0.000 0.500 442 D N -0.556 119.884 120.400 0.067 0.000 2.084 442 D HA -0.096 4.540 4.640 -0.007 0.000 0.196 442 D C -0.235 175.892 176.300 -0.288 0.000 0.985 442 D CA 1.334 55.273 54.000 -0.101 0.000 0.826 442 D CB 0.137 40.928 40.800 -0.015 0.000 0.978 442 D HN 0.106 nan 8.370 nan 0.000 0.456 443 Y N 0.815 121.153 120.300 0.063 0.000 2.345 443 Y HA 0.240 4.786 4.550 -0.007 0.000 0.331 443 Y C -0.132 175.781 175.900 0.021 0.000 0.959 443 Y CA -1.462 56.670 58.100 0.053 0.000 1.204 443 Y CB 0.891 39.402 38.460 0.084 0.000 1.135 443 Y HN -0.130 nan 8.280 nan 0.000 0.477 444 D N 0.672 121.131 120.400 0.098 0.000 2.371 444 D HA 0.342 4.978 4.640 -0.007 0.000 0.242 444 D C 1.288 177.553 176.300 -0.058 0.000 1.218 444 D CA -0.084 53.926 54.000 0.016 0.000 0.945 444 D CB 0.997 41.795 40.800 -0.004 0.000 1.137 444 D HN 0.506 nan 8.370 nan 0.000 0.464 445 A N 0.630 123.311 122.820 -0.231 0.000 1.927 445 A HA -0.286 4.030 4.320 -0.007 0.000 0.220 445 A C 1.732 179.148 177.584 -0.280 0.000 1.185 445 A CA 2.052 53.773 52.037 -0.526 0.000 0.639 445 A CB -0.837 17.436 19.000 -1.211 0.000 0.820 445 A HN 0.683 nan 8.150 nan 0.000 0.451 446 D N -0.818 119.517 120.400 -0.107 0.000 2.144 446 D HA -0.091 4.546 4.640 -0.007 0.000 0.200 446 D C 2.229 178.546 176.300 0.028 0.000 0.978 446 D CA 1.010 55.011 54.000 0.001 0.000 0.833 446 D CB -0.348 40.467 40.800 0.025 0.000 0.961 446 D HN 0.491 nan 8.370 nan 0.000 0.470 447 R N 0.496 121.024 120.500 0.046 0.000 2.115 447 R HA -0.050 4.286 4.340 -0.007 0.000 0.230 447 R C 2.280 178.646 176.300 0.110 0.000 1.111 447 R CA 0.750 56.918 56.100 0.113 0.000 0.976 447 R CB -0.200 30.226 30.300 0.209 0.000 0.870 447 R HN 0.359 nan 8.270 nan 0.000 0.445 448 Q N 0.009 119.846 119.800 0.063 0.000 2.079 448 Q HA -0.135 4.201 4.340 -0.007 0.000 0.200 448 Q C 2.362 178.384 176.000 0.036 0.000 0.974 448 Q CA 1.447 57.270 55.803 0.033 0.000 0.840 448 Q CB -0.149 28.575 28.738 -0.024 0.000 0.898 448 Q HN 0.343 nan 8.270 nan 0.000 0.430 449 c N 0.807 119.436 118.600 0.049 0.000 2.429 449 c HA -0.139 4.428 4.570 -0.007 0.000 0.277 449 c C 2.575 176.768 174.090 0.170 0.000 1.262 449 c CA 0.653 57.074 56.329 0.153 0.000 1.733 449 c CB -0.804 41.806 42.510 0.166 0.000 2.010 449 c HN 0.536 nan 8.230 nan 0.000 0.483 450 Q N 0.200 120.068 119.800 0.114 0.000 2.112 450 Q HA -0.204 4.132 4.340 -0.007 0.000 0.206 450 Q C 2.128 178.206 176.000 0.130 0.000 0.987 450 Q CA 1.493 57.356 55.803 0.099 0.000 0.858 450 Q CB -0.240 28.519 28.738 0.034 0.000 0.905 450 Q HN 0.687 nan 8.270 nan 0.000 0.420 451 L N -0.562 120.716 121.223 0.092 0.000 2.109 451 L HA -0.138 4.198 4.340 -0.007 0.000 0.207 451 L C 2.349 179.240 176.870 0.035 0.000 1.086 451 L CA 1.055 55.959 54.840 0.106 0.000 0.760 451 L CB -0.370 41.732 42.059 0.073 0.000 0.910 451 L HN 0.211 nan 8.230 nan 0.000 0.437 452 T N -0.823 113.689 114.554 -0.070 0.000 2.770 452 T HA -0.048 4.298 4.350 -0.007 0.000 0.258 452 T C 1.269 175.679 174.700 -0.483 0.000 1.039 452 T CA 1.377 63.256 62.100 -0.367 0.000 1.143 452 T CB -0.147 68.366 68.868 -0.591 0.000 0.866 452 T HN 0.149 nan 8.240 nan 0.000 0.428 453 F N 0.632 120.599 119.950 0.028 0.000 2.682 453 F HA 0.495 5.019 4.527 -0.006 0.000 0.308 453 F C 1.409 177.247 175.800 0.064 0.000 1.093 453 F CA 0.019 58.032 58.000 0.022 0.000 1.244 453 F CB 0.786 39.798 39.000 0.020 0.000 1.052 453 F HN 0.383 nan 8.300 nan 0.000 0.573 454 G N 0.579 109.545 108.800 0.276 0.000 2.408 454 G HA2 -0.098 3.858 3.960 -0.007 0.000 0.682 454 G HA3 -0.098 3.858 3.960 -0.007 0.000 0.682 454 G C -2.498 172.509 174.900 0.177 0.000 1.303 454 G CA -0.874 44.407 45.100 0.301 0.000 0.966 454 G HN -0.164 nan 8.290 nan 0.000 0.560 455 P HA 0.103 nan 4.420 nan 0.000 0.221 455 P C 1.009 178.332 177.300 0.038 0.000 1.150 455 P CA 1.453 64.556 63.100 0.004 0.000 0.800 455 P CB 0.101 31.776 31.700 -0.041 0.000 0.787 456 D N -1.348 119.094 120.400 0.069 0.000 2.312 456 D HA -0.020 4.616 4.640 -0.007 0.000 0.211 456 D C 0.703 177.059 176.300 0.092 0.000 0.964 456 D CA 0.804 54.851 54.000 0.078 0.000 0.877 456 D CB -0.303 40.553 40.800 0.092 0.000 0.924 456 D HN 0.039 nan 8.370 nan 0.000 0.515 457 S N 0.066 115.829 115.700 0.105 0.000 2.562 457 S HA 0.425 4.891 4.470 -0.007 0.000 0.275 457 S C -0.101 174.551 174.600 0.087 0.000 1.281 457 S CA -0.607 57.655 58.200 0.104 0.000 1.045 457 S CB 0.543 63.847 63.200 0.174 0.000 0.962 457 S HN -0.042 nan 8.310 nan 0.000 0.503 458 R N 1.633 122.174 120.500 0.068 0.000 2.888 458 R HA 0.318 4.654 4.340 -0.007 0.000 0.264 458 R C -0.484 175.874 176.300 0.096 0.000 1.045 458 R CA -0.745 55.397 56.100 0.070 0.000 0.962 458 R CB 0.558 30.883 30.300 0.042 0.000 1.210 458 R HN 0.849 nan 8.270 nan 0.000 0.479 459 H N 0.078 119.128 119.070 -0.033 0.000 2.629 459 H HA 0.178 4.730 4.556 -0.006 0.000 0.357 459 H C -0.645 174.661 175.328 -0.037 0.000 1.121 459 H CA -0.085 55.923 56.048 -0.067 0.000 1.406 459 H CB 0.850 30.516 29.762 -0.160 0.000 1.456 459 H HN 0.406 nan 8.280 nan 0.000 0.579 460 c N 8.038 126.399 118.600 -0.399 0.000 2.439 460 c HA 0.182 4.748 4.570 -0.007 0.000 0.298 460 c C -1.089 172.630 174.090 -0.618 0.000 1.094 460 c CA -1.253 54.848 56.329 -0.380 0.000 1.609 460 c CB -0.011 42.428 42.510 -0.119 0.000 1.723 460 c HN 0.733 nan 8.230 nan 0.000 0.423 461 P HA -0.174 nan 4.420 nan 0.000 0.225 461 P C 1.220 178.525 177.300 0.008 0.000 1.148 461 P CA 1.353 64.252 63.100 -0.334 0.000 0.779 461 P CB 0.189 31.833 31.700 -0.093 0.000 0.780 462 Q N -0.544 119.201 119.800 -0.092 0.000 2.297 462 Q HA 0.001 4.337 4.340 -0.007 0.000 0.204 462 Q C 0.839 176.788 176.000 -0.084 0.000 0.962 462 Q CA 0.404 56.163 55.803 -0.073 0.000 0.879 462 Q CB -0.646 28.022 28.738 -0.116 0.000 0.947 462 Q HN 0.265 nan 8.270 nan 0.000 0.462 463 L N 4.221 125.374 121.223 -0.117 0.000 2.385 463 L HA 0.233 4.569 4.340 -0.007 0.000 0.281 463 L C -2.022 174.825 176.870 -0.039 0.000 1.106 463 L CA -1.737 52.981 54.840 -0.203 0.000 0.856 463 L CB 0.498 42.204 42.059 -0.587 0.000 1.186 463 L HN 0.072 nan 8.230 nan 0.000 0.453 464 P HA 0.373 nan 4.420 nan 0.000 0.279 464 P C -2.589 174.702 177.300 -0.016 0.000 1.252 464 P CA -1.421 61.658 63.100 -0.035 0.000 0.811 464 P CB 0.108 31.778 31.700 -0.050 0.000 1.035 465 P HA 0.349 nan 4.420 nan 0.000 0.276 465 P C -2.492 174.713 177.300 -0.159 0.000 1.244 465 P CA -1.807 61.237 63.100 -0.094 0.000 0.801 465 P CB -0.956 30.677 31.700 -0.112 0.000 1.006 466 P HA -0.038 nan 4.420 nan 0.000 0.269 466 P C 0.127 176.874 177.300 -0.921 0.000 1.217 466 P CA 0.004 62.747 63.100 -0.595 0.000 0.783 466 P CB 0.115 31.519 31.700 -0.494 0.000 0.898 467 c N -0.158 117.268 118.600 -1.957 0.000 5.890 467 c HA -0.234 4.332 4.570 -0.007 0.000 0.325 467 c C 2.475 176.148 174.090 -0.694 0.000 2.410 467 c CA 1.215 56.683 56.329 -1.435 0.000 2.174 467 c CB -2.457 39.655 42.510 -0.664 0.000 3.214 467 c HN 0.711 nan 8.230 nan 0.000 0.279 468 A N 0.510 123.084 122.820 -0.409 0.000 1.908 468 A HA 0.387 4.703 4.320 -0.007 0.000 0.218 468 A C 0.984 178.584 177.584 0.025 0.000 1.181 468 A CA 2.538 54.479 52.037 -0.159 0.000 0.627 468 A CB -0.370 18.555 19.000 -0.126 0.000 0.818 468 A HN 2.192 nan 8.150 nan 0.000 0.445 469 A N -1.159 121.771 122.820 0.184 0.000 2.375 469 A HA 0.573 4.889 4.320 -0.007 0.000 0.295 469 A C -0.746 177.168 177.584 0.550 0.000 1.066 469 A CA -0.579 51.615 52.037 0.261 0.000 0.722 469 A CB 0.691 19.766 19.000 0.125 0.000 1.206 469 A HN 0.676 nan 8.150 nan 0.000 0.435 470 L N 2.884 124.361 121.223 0.423 0.000 2.485 470 L HA 0.421 4.757 4.340 -0.007 0.000 0.279 470 L C -0.988 175.960 176.870 0.130 0.000 1.124 470 L CA 0.331 55.348 54.840 0.296 0.000 0.888 470 L CB -0.583 41.542 42.059 0.110 0.000 1.217 470 L HN 0.631 nan 8.230 nan 0.000 0.464 471 W N 4.800 126.223 121.300 0.204 0.000 2.496 471 W HA 0.600 5.257 4.660 -0.006 0.000 0.327 471 W C -0.469 176.085 176.519 0.058 0.000 1.086 471 W CA -0.261 57.131 57.345 0.079 0.000 1.222 471 W CB 1.541 31.015 29.460 0.023 0.000 1.304 471 W HN 0.451 nan 8.180 nan 0.000 0.547 472 c N 1.924 120.633 118.600 0.182 0.000 2.698 472 c HA 0.578 5.144 4.570 -0.007 0.000 0.309 472 c C 0.446 174.492 174.090 -0.073 0.000 1.186 472 c CA -1.091 55.275 56.329 0.062 0.000 1.474 472 c CB 0.870 43.450 42.510 0.118 0.000 2.020 472 c HN 0.693 nan 8.230 nan 0.000 0.474 473 S N 1.644 117.316 115.700 -0.046 0.000 2.584 473 S HA 0.767 5.233 4.470 -0.007 0.000 0.270 473 S C 0.078 174.598 174.600 -0.133 0.000 1.346 473 S CA 0.442 58.588 58.200 -0.089 0.000 1.018 473 S CB 1.008 64.164 63.200 -0.073 0.000 0.899 473 S HN 1.646 nan 8.310 nan 0.000 0.542 474 G N 0.426 109.124 108.800 -0.170 0.000 2.554 474 G HA2 0.548 4.504 3.960 -0.007 0.000 0.306 474 G HA3 0.548 4.504 3.960 -0.007 0.000 0.306 474 G C -2.231 172.519 174.900 -0.250 0.000 1.320 474 G CA -0.921 44.100 45.100 -0.132 0.000 0.800 474 G HN 0.822 nan 8.290 nan 0.000 0.481 475 H N -0.670 118.376 119.070 -0.040 0.000 2.658 475 H HA 0.615 5.167 4.556 -0.007 0.000 0.337 475 H C 0.161 175.455 175.328 -0.056 0.000 1.009 475 H CA -0.449 55.574 56.048 -0.041 0.000 1.231 475 H CB 2.043 31.780 29.762 -0.043 0.000 1.508 475 H HN 0.464 nan 8.280 nan 0.000 0.517 476 L N 1.461 122.690 121.223 0.009 0.000 2.777 476 L HA 0.215 4.551 4.340 -0.007 0.000 0.195 476 L C 1.346 178.113 176.870 -0.172 0.000 1.190 476 L CA 0.022 54.825 54.840 -0.061 0.000 0.933 476 L CB 0.288 42.328 42.059 -0.031 0.000 1.758 476 L HN 0.613 nan 8.230 nan 0.000 0.515 477 N N -0.209 118.335 118.700 -0.261 0.000 2.150 477 N HA -0.183 4.553 4.740 -0.007 0.000 0.196 477 N C 0.641 176.027 175.510 -0.206 0.000 0.982 477 N CA 2.233 55.150 53.050 -0.223 0.000 0.896 477 N CB -0.435 37.918 38.487 -0.223 0.000 1.077 477 N HN 0.706 nan 8.380 nan 0.000 0.621 478 G N -1.204 107.392 108.800 -0.341 0.000 5.482 478 G HA2 0.176 4.132 3.960 -0.007 0.000 0.208 478 G HA3 0.176 4.132 3.960 -0.007 0.000 0.208 478 G C -0.986 173.864 174.900 -0.083 0.000 0.756 478 G CA -0.394 44.625 45.100 -0.134 0.000 0.682 478 G HN 0.570 nan 8.290 nan 0.000 0.405 479 H N -1.940 117.162 119.070 0.054 0.000 2.985 479 H HA 0.781 5.333 4.556 -0.007 0.000 0.360 479 H C -0.186 175.114 175.328 -0.047 0.000 1.221 479 H CA -0.880 55.173 56.048 0.009 0.000 1.121 479 H CB 1.594 31.353 29.762 -0.005 0.000 1.854 479 H HN 0.146 nan 8.280 nan 0.000 0.551 480 A N 2.368 125.238 122.820 0.082 0.000 2.425 480 A HA 0.463 4.779 4.320 -0.007 0.000 0.242 480 A C 0.464 178.032 177.584 -0.027 0.000 1.077 480 A CA -0.164 51.826 52.037 -0.080 0.000 0.781 480 A CB -0.056 18.885 19.000 -0.098 0.000 1.020 480 A HN 0.772 nan 8.150 nan 0.000 0.494 481 M N 0.681 120.229 119.600 -0.086 0.000 2.575 481 M HA 0.667 5.143 4.480 -0.007 0.000 0.284 481 M C -1.649 174.617 176.300 -0.056 0.000 1.253 481 M CA -0.561 54.714 55.300 -0.041 0.000 0.861 481 M CB 1.897 34.488 32.600 -0.015 0.000 1.733 481 M HN 0.433 nan 8.290 nan 0.000 0.462 482 c N 2.368 120.970 118.600 0.003 0.000 2.379 482 c HA 0.705 5.271 4.570 -0.007 0.000 0.323 482 c C -0.238 174.009 174.090 0.262 0.000 1.262 482 c CA -0.405 55.980 56.329 0.093 0.000 1.581 482 c CB 1.572 44.145 42.510 0.105 0.000 2.221 482 c HN 0.926 nan 8.230 nan 0.000 0.497 483 Q N 1.374 121.209 119.800 0.059 0.000 2.495 483 Q HA 0.897 5.233 4.340 -0.007 0.000 0.283 483 Q C -0.890 174.881 176.000 -0.382 0.000 1.097 483 Q CA -0.498 55.213 55.803 -0.152 0.000 0.836 483 Q CB 2.182 30.656 28.738 -0.439 0.000 1.426 483 Q HN 0.592 nan 8.270 nan 0.000 0.459 484 T N -1.129 113.143 114.554 -0.470 0.000 2.830 484 T HA 0.294 4.640 4.350 -0.007 0.000 0.322 484 T C -0.936 173.665 174.700 -0.164 0.000 1.501 484 T CA -0.651 61.174 62.100 -0.458 0.000 1.036 484 T CB 1.438 69.454 68.868 -1.421 0.000 1.379 484 T HN 0.596 nan 8.240 nan 0.000 0.493 485 K N 1.277 121.632 120.400 -0.076 0.000 2.372 485 K HA 0.150 4.466 4.320 -0.007 0.000 0.200 485 K C 0.299 176.886 176.600 -0.021 0.000 1.022 485 K CA -0.188 56.074 56.287 -0.041 0.000 1.125 485 K CB -0.072 32.381 32.500 -0.079 0.000 0.855 485 K HN 0.763 nan 8.250 nan 0.000 0.524 486 H N 0.428 119.399 119.070 -0.165 0.000 3.047 486 H HA -0.130 4.422 4.556 -0.007 0.000 0.263 486 H C -0.207 175.120 175.328 -0.002 0.000 1.168 486 H CA 1.076 57.062 56.048 -0.103 0.000 1.152 486 H CB -1.652 28.074 29.762 -0.059 0.000 1.278 486 H HN 0.319 nan 8.280 nan 0.000 0.339 487 S N 0.218 115.941 115.700 0.039 0.000 2.616 487 S HA 0.611 5.077 4.470 -0.007 0.000 0.277 487 S C -2.397 172.262 174.600 0.097 0.000 1.234 487 S CA -1.458 56.764 58.200 0.037 0.000 1.028 487 S CB 2.964 66.147 63.200 -0.028 0.000 0.988 487 S HN -0.059 nan 8.310 nan 0.000 0.522 488 P HA 0.204 nan 4.420 nan 0.000 0.273 488 P C -0.542 176.939 177.300 0.301 0.000 1.250 488 P CA -0.628 62.574 63.100 0.170 0.000 0.793 488 P CB 0.216 31.960 31.700 0.074 0.000 1.011 489 W N 0.043 121.358 121.300 0.025 0.000 2.209 489 W HA 0.335 4.991 4.660 -0.007 0.000 0.344 489 W C 0.657 177.190 176.519 0.024 0.000 1.285 489 W CA -0.551 56.802 57.345 0.013 0.000 1.267 489 W CB -1.187 28.273 29.460 0.000 0.000 1.167 489 W HN 0.314 nan 8.180 nan 0.000 0.574 490 A N 3.087 126.052 122.820 0.241 0.000 2.477 490 A HA 0.066 4.382 4.320 -0.007 0.000 0.246 490 A C 0.272 177.953 177.584 0.162 0.000 1.078 490 A CA -0.440 51.710 52.037 0.188 0.000 0.770 490 A CB -0.083 19.013 19.000 0.160 0.000 1.011 490 A HN 0.553 nan 8.150 nan 0.000 0.494 491 D N 1.197 121.678 120.400 0.135 0.000 2.531 491 D HA 0.307 4.943 4.640 -0.007 0.000 0.239 491 D C 1.292 177.524 176.300 -0.113 0.000 1.144 491 D CA 2.223 56.232 54.000 0.014 0.000 0.869 491 D CB 0.650 41.484 40.800 0.057 0.000 1.160 491 D HN 1.110 nan 8.370 nan 0.000 0.484 492 G N 2.213 110.846 108.800 -0.277 0.000 2.159 492 G HA2 -0.248 3.708 3.960 -0.007 0.000 0.227 492 G HA3 -0.248 3.708 3.960 -0.007 0.000 0.227 492 G C 0.505 175.380 174.900 -0.042 0.000 0.986 492 G CA 0.023 44.916 45.100 -0.344 0.000 0.651 492 G HN 0.542 nan 8.290 nan 0.000 0.523 493 T N 4.054 118.643 114.554 0.059 0.000 2.799 493 T HA 0.452 4.798 4.350 -0.007 0.000 0.296 493 T C -1.968 172.833 174.700 0.167 0.000 0.947 493 T CA -0.272 61.917 62.100 0.148 0.000 1.141 493 T CB 1.494 70.523 68.868 0.268 0.000 0.891 493 T HN 0.189 nan 8.240 nan 0.000 0.533 494 P HA 0.069 nan 4.420 nan 0.000 0.260 494 P C 0.881 178.324 177.300 0.237 0.000 1.207 494 P CA -0.220 62.959 63.100 0.133 0.000 0.780 494 P CB -0.118 31.642 31.700 0.099 0.000 0.789 495 c N 2.730 121.452 118.600 0.205 0.000 2.518 495 c HA 0.451 5.017 4.570 -0.007 0.000 0.283 495 c C 1.311 175.492 174.090 0.151 0.000 1.351 495 c CA 0.784 57.260 56.329 0.246 0.000 1.745 495 c CB -0.805 41.690 42.510 -0.025 0.000 2.107 495 c HN 0.509 nan 8.230 nan 0.000 0.502 496 G N -0.056 108.789 108.800 0.075 0.000 3.176 496 G HA2 0.582 4.538 3.960 -0.007 0.000 0.272 496 G HA3 0.582 4.538 3.960 -0.007 0.000 0.272 496 G C -2.114 172.817 174.900 0.051 0.000 1.349 496 G CA -0.527 44.604 45.100 0.051 0.000 0.953 496 G HN -0.024 nan 8.290 nan 0.000 0.559 497 P HA -0.081 nan 4.420 nan 0.000 0.214 497 P C 1.618 178.946 177.300 0.047 0.000 1.169 497 P CA 2.690 65.816 63.100 0.043 0.000 0.908 497 P CB 0.220 31.944 31.700 0.040 0.000 0.791 498 A N -2.638 120.212 122.820 0.050 0.000 2.288 498 A HA 0.137 4.453 4.320 -0.007 0.000 0.216 498 A C 0.971 178.584 177.584 0.049 0.000 1.199 498 A CA 0.126 52.198 52.037 0.059 0.000 0.891 498 A CB -0.310 18.740 19.000 0.083 0.000 0.923 498 A HN 0.177 nan 8.150 nan 0.000 0.500 499 Q N -0.396 119.417 119.800 0.022 0.000 2.260 499 Q HA 0.701 5.037 4.340 -0.007 0.000 0.242 499 Q C -0.190 175.807 176.000 -0.005 0.000 0.932 499 Q CA 0.556 56.348 55.803 -0.017 0.000 0.891 499 Q CB 1.512 30.199 28.738 -0.084 0.000 1.222 499 Q HN 0.470 nan 8.270 nan 0.000 0.453 500 A N 0.347 123.145 122.820 -0.035 0.000 2.527 500 A HA 0.658 4.974 4.320 -0.007 0.000 0.293 500 A C -1.086 176.444 177.584 -0.090 0.000 1.117 500 A CA -0.743 51.269 52.037 -0.041 0.000 0.723 500 A CB 0.969 19.928 19.000 -0.068 0.000 1.313 500 A HN 0.823 nan 8.150 nan 0.000 0.411 501 c N 1.302 119.856 118.600 -0.077 0.000 2.536 501 c HA 0.689 5.255 4.570 -0.007 0.000 0.396 501 c C -0.041 173.968 174.090 -0.135 0.000 1.279 501 c CA -0.284 55.982 56.329 -0.105 0.000 2.148 501 c CB -0.170 42.316 42.510 -0.040 0.000 2.584 501 c HN 0.691 nan 8.230 nan 0.000 0.579 502 M N 2.701 122.230 119.600 -0.118 0.000 2.090 502 M HA 0.327 4.803 4.480 -0.007 0.000 0.277 502 M C 0.655 176.922 176.300 -0.055 0.000 0.935 502 M CA -0.003 55.244 55.300 -0.089 0.000 0.966 502 M CB 0.667 33.219 32.600 -0.081 0.000 1.635 502 M HN 1.098 nan 8.290 nan 0.000 0.446 503 G N 1.861 110.649 108.800 -0.021 0.000 2.198 503 G HA2 -0.125 3.831 3.960 -0.007 0.000 0.260 503 G HA3 -0.125 3.831 3.960 -0.007 0.000 0.260 503 G C 0.770 175.634 174.900 -0.060 0.000 1.025 503 G CA 0.747 45.835 45.100 -0.019 0.000 0.769 503 G HN 1.658 nan 8.290 nan 0.000 0.507 504 G N -1.911 106.842 108.800 -0.078 0.000 2.142 504 G HA2 -0.111 3.845 3.960 -0.007 0.000 0.225 504 G HA3 -0.111 3.845 3.960 -0.007 0.000 0.225 504 G C 0.052 174.841 174.900 -0.186 0.000 1.015 504 G CA 0.792 45.812 45.100 -0.134 0.000 0.716 504 G HN 1.137 nan 8.290 nan 0.000 0.508 505 R N -1.354 119.041 120.500 -0.175 0.000 2.651 505 R HA 0.544 4.880 4.340 -0.007 0.000 0.278 505 R C -0.538 175.643 176.300 -0.198 0.000 1.010 505 R CA -0.534 55.455 56.100 -0.184 0.000 0.896 505 R CB 1.832 32.053 30.300 -0.132 0.000 1.211 505 R HN 0.327 nan 8.270 nan 0.000 0.456 506 c N 5.080 123.548 118.600 -0.221 0.000 2.322 506 c HA 0.503 5.069 4.570 -0.007 0.000 0.343 506 c C -0.409 173.557 174.090 -0.206 0.000 1.190 506 c CA -0.270 55.930 56.329 -0.215 0.000 1.704 506 c CB -1.333 41.039 42.510 -0.231 0.000 2.293 506 c HN 0.554 nan 8.230 nan 0.000 0.523 507 L N 6.958 128.076 121.223 -0.176 0.000 2.354 507 L HA 0.502 4.838 4.340 -0.007 0.000 0.269 507 L C 0.612 177.400 176.870 -0.137 0.000 1.005 507 L CA -0.772 53.966 54.840 -0.169 0.000 0.819 507 L CB 1.212 43.222 42.059 -0.081 0.000 1.311 507 L HN 0.635 nan 8.230 nan 0.000 0.423 508 H N 0.000 119.058 119.070 -0.020 0.000 2.539 508 H HA 0.000 4.552 4.556 -0.007 0.000 0.296 508 H CA 0.000 56.044 56.048 -0.008 0.000 1.023 508 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 508 H HN 0.000 nan 8.280 nan 0.000 0.496