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_E DATA FIRST_RESID 218 DATA SEQUENCE RFVETLVVAD DKMAAFHGAG LKRYLLTVMA AAAKAFKHPS IRNPVSLVVT DATA SEQUENCE RLVILXXXXX XPQVGPSAAQ TLRSFcAWQR GLNTPEDSDP DHFDTAILFT DATA SEQUENCE RQDLcGVSTc DTLGMADVGT VcDPARScAI VEDDGLQSAF TAAHQLGHVF DATA SEQUENCE NMLHDNSKPc ISLNGPXXXX RHVMAPVMAH VDPEEPWSPc SARFITDFLD DATA SEQUENCE NGYGHcLLDK PEAPLHLPVT FPGKDYDADR QcQLTFGPDS RHcPQLPPPc DATA SEQUENCE AALWcSGHLN GHAMcQTKHS PWADGTPcGP AQAcMGGRcL HM 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 218 R HA 0.000 nan 4.340 nan 0.000 0.208 218 R C 0.000 175.968 176.300 -0.554 0.000 0.893 218 R CA 0.000 55.894 56.100 -0.344 0.000 0.921 218 R CB 0.000 30.204 30.300 -0.159 0.000 0.687 219 F N 1.546 121.527 119.950 0.052 0.000 2.539 219 F HA 0.409 4.936 4.527 -0.000 0.000 0.318 219 F C 0.288 176.127 175.800 0.064 0.000 1.135 219 F CA -1.126 56.905 58.000 0.051 0.000 0.915 219 F CB 2.267 41.293 39.000 0.043 0.000 1.176 219 F HN 0.005 nan 8.300 nan 0.000 0.440 220 V N 2.595 122.644 119.914 0.224 0.000 2.318 220 V HA 0.212 4.332 4.120 -0.000 0.000 0.271 220 V C -0.130 176.054 176.094 0.150 0.000 1.030 220 V CA -0.844 61.559 62.300 0.171 0.000 0.844 220 V CB 0.796 32.718 31.823 0.164 0.000 1.015 220 V HN 0.696 nan 8.190 nan 0.000 0.460 221 E N 3.326 123.615 120.200 0.149 0.000 2.029 221 E HA 0.226 4.576 4.350 -0.000 0.000 0.276 221 E C -0.089 176.599 176.600 0.147 0.000 1.163 221 E CA -0.091 56.393 56.400 0.140 0.000 0.909 221 E CB 0.494 30.283 29.700 0.148 0.000 1.046 221 E HN 0.656 nan 8.360 nan 0.000 0.406 222 T N 3.051 117.671 114.554 0.110 0.000 2.837 222 T HA 0.306 4.656 4.350 -0.000 0.000 0.285 222 T C -0.350 174.361 174.700 0.019 0.000 0.984 222 T CA -0.711 61.438 62.100 0.082 0.000 1.049 222 T CB 0.877 69.783 68.868 0.063 0.000 0.947 222 T HN 0.205 nan 8.240 nan 0.000 0.472 223 L N 4.378 125.531 121.223 -0.116 0.000 2.275 223 L HA 0.656 4.996 4.340 -0.000 0.000 0.288 223 L C -0.888 175.934 176.870 -0.080 0.000 1.046 223 L CA -0.285 54.376 54.840 -0.297 0.000 0.805 223 L CB 0.831 42.264 42.059 -1.043 0.000 1.193 223 L HN 0.419 nan 8.230 nan 0.000 0.426 224 V N 5.812 125.726 119.914 -0.000 0.000 2.459 224 V HA 0.638 4.758 4.120 -0.000 0.000 0.295 224 V C -0.621 175.544 176.094 0.117 0.000 1.029 224 V CA -0.534 61.831 62.300 0.110 0.000 0.874 224 V CB 1.948 33.840 31.823 0.116 0.000 0.985 224 V HN 0.591 nan 8.190 nan 0.000 0.438 225 V N 3.337 123.346 119.914 0.157 0.000 2.623 225 V HA 0.767 4.887 4.120 -0.000 0.000 0.304 225 V C 0.054 176.188 176.094 0.067 0.000 1.054 225 V CA -0.804 61.562 62.300 0.110 0.000 0.882 225 V CB 1.745 33.658 31.823 0.149 0.000 1.002 225 V HN 0.948 nan 8.190 nan 0.000 0.424 226 A N 3.604 126.457 122.820 0.054 0.000 2.274 226 A HA 0.666 4.986 4.320 -0.000 0.000 0.309 226 A C 0.093 177.667 177.584 -0.016 0.000 1.226 226 A CA -0.510 51.551 52.037 0.040 0.000 0.853 226 A CB 0.381 19.408 19.000 0.044 0.000 1.146 226 A HN 0.953 nan 8.150 nan 0.000 0.518 227 D N 1.904 122.274 120.400 -0.049 0.000 2.377 227 D HA -0.054 4.586 4.640 -0.000 0.000 0.245 227 D C 0.423 176.705 176.300 -0.031 0.000 1.196 227 D CA 0.123 54.072 54.000 -0.085 0.000 0.962 227 D CB 0.674 41.401 40.800 -0.123 0.000 1.127 227 D HN 0.614 nan 8.370 nan 0.000 0.471 228 D N 0.355 120.733 120.400 -0.037 0.000 2.224 228 D HA -0.183 4.457 4.640 -0.000 0.000 0.205 228 D C 1.120 177.431 176.300 0.018 0.000 0.965 228 D CA 0.571 54.568 54.000 -0.005 0.000 0.852 228 D CB 0.104 40.896 40.800 -0.013 0.000 0.947 228 D HN 0.234 nan 8.370 nan 0.000 0.494 229 K N 0.112 120.516 120.400 0.007 0.000 2.103 229 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 229 K C 2.144 178.787 176.600 0.072 0.000 1.048 229 K CA 0.804 57.106 56.287 0.025 0.000 0.930 229 K CB -0.452 32.042 32.500 -0.010 0.000 0.716 229 K HN 0.257 nan 8.250 nan 0.000 0.444 230 M N 1.025 120.666 119.600 0.070 0.000 2.099 230 M HA -0.086 4.394 4.480 -0.000 0.000 0.262 230 M C 2.134 178.559 176.300 0.208 0.000 1.067 230 M CA 1.599 56.985 55.300 0.143 0.000 1.124 230 M CB -0.414 32.248 32.600 0.104 0.000 1.353 230 M HN 0.165 nan 8.290 nan 0.000 0.410 231 A N -0.187 122.708 122.820 0.124 0.000 1.865 231 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 231 A C 2.352 180.005 177.584 0.115 0.000 1.191 231 A CA 2.351 54.454 52.037 0.111 0.000 0.623 231 A CB -1.587 17.451 19.000 0.064 0.000 0.826 231 A HN 0.617 nan 8.150 nan 0.000 0.444 232 A N -1.767 121.109 122.820 0.093 0.000 1.978 232 A HA -0.059 4.261 4.320 -0.000 0.000 0.220 232 A C 2.056 179.674 177.584 0.056 0.000 1.170 232 A CA 1.648 53.722 52.037 0.061 0.000 0.636 232 A CB -0.667 18.362 19.000 0.049 0.000 0.810 232 A HN 0.646 nan 8.150 nan 0.000 0.448 233 F N -0.356 119.565 119.950 -0.047 0.000 2.113 233 F HA -0.118 4.409 4.527 -0.000 0.000 0.297 233 F C 2.245 177.906 175.800 -0.232 0.000 1.103 233 F CA 2.306 60.216 58.000 -0.151 0.000 1.248 233 F CB -0.145 38.734 39.000 -0.201 0.000 0.999 233 F HN 0.376 nan 8.300 nan 0.000 0.475 234 H N -0.543 118.574 119.070 0.078 0.000 2.520 234 H HA 0.273 4.829 4.556 -0.000 0.000 0.279 234 H C 1.564 176.870 175.328 -0.036 0.000 0.990 234 H CA 0.576 56.615 56.048 -0.015 0.000 1.288 234 H CB -0.388 29.382 29.762 0.014 0.000 1.446 234 H HN 0.426 nan 8.280 nan 0.000 0.538 235 G N 0.631 109.483 108.800 0.085 0.000 2.564 235 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.273 235 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.273 235 G C 1.410 176.354 174.900 0.073 0.000 1.242 235 G CA 0.534 45.663 45.100 0.048 0.000 0.951 235 G HN 0.587 nan 8.290 nan 0.000 0.564 236 A N -0.449 122.402 122.820 0.051 0.000 2.131 236 A HA 0.278 4.597 4.320 -0.000 0.000 0.220 236 A C 2.700 180.329 177.584 0.075 0.000 1.158 236 A CA 2.317 54.386 52.037 0.054 0.000 0.665 236 A CB -0.846 18.176 19.000 0.037 0.000 0.795 236 A HN 2.247 nan 8.150 nan 0.000 0.460 237 G N -0.845 108.018 108.800 0.104 0.000 2.776 237 G HA2 0.097 4.057 3.960 -0.000 0.000 0.209 237 G HA3 0.097 4.057 3.960 -0.000 0.000 0.209 237 G C 1.212 176.216 174.900 0.173 0.000 1.145 237 G CA 0.743 45.934 45.100 0.152 0.000 0.791 237 G HN 0.436 nan 8.290 nan 0.000 0.530 238 L N 0.542 121.839 121.223 0.122 0.000 2.005 238 L HA 0.106 4.446 4.340 -0.000 0.000 0.207 238 L C 2.650 179.538 176.870 0.029 0.000 1.072 238 L CA 1.829 56.695 54.840 0.043 0.000 0.744 238 L CB -0.481 41.612 42.059 0.057 0.000 0.895 238 L HN 0.087 nan 8.230 nan 0.000 0.433 239 K N -0.554 119.869 120.400 0.039 0.000 2.009 239 K HA -0.252 4.068 4.320 -0.000 0.000 0.210 239 K C 2.286 178.901 176.600 0.025 0.000 1.049 239 K CA 1.902 58.201 56.287 0.021 0.000 0.929 239 K CB -0.444 32.074 32.500 0.030 0.000 0.714 239 K HN 0.287 nan 8.250 nan 0.000 0.440 240 R N 0.372 120.913 120.500 0.068 0.000 2.159 240 R HA -0.209 4.131 4.340 -0.000 0.000 0.237 240 R C 2.186 178.567 176.300 0.136 0.000 1.131 240 R CA 1.360 57.515 56.100 0.092 0.000 0.982 240 R CB -0.270 30.097 30.300 0.111 0.000 0.868 240 R HN 0.323 nan 8.270 nan 0.000 0.453 241 Y N 0.950 121.249 120.300 -0.002 0.000 2.092 241 Y HA -0.193 4.357 4.550 -0.000 0.000 0.282 241 Y C 2.030 177.809 175.900 -0.201 0.000 1.126 241 Y CA 1.812 59.859 58.100 -0.088 0.000 1.111 241 Y CB -0.313 37.948 38.460 -0.332 0.000 0.987 241 Y HN -0.026 nan 8.280 nan 0.000 0.489 242 L N -0.230 120.771 121.223 -0.370 0.000 2.034 242 L HA -0.331 4.009 4.340 -0.000 0.000 0.217 242 L C 2.256 178.914 176.870 -0.354 0.000 1.077 242 L CA 1.097 55.639 54.840 -0.496 0.000 0.769 242 L CB -0.861 41.012 42.059 -0.309 0.000 0.890 242 L HN 0.351 nan 8.230 nan 0.000 0.435 243 L N -0.920 120.190 121.223 -0.187 0.000 2.141 243 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 243 L C 2.586 179.386 176.870 -0.118 0.000 1.094 243 L CA 1.709 56.480 54.840 -0.114 0.000 0.763 243 L CB -1.813 40.218 42.059 -0.046 0.000 0.908 243 L HN 0.247 nan 8.230 nan 0.000 0.437 244 T N -0.349 114.127 114.554 -0.130 0.000 2.777 244 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 244 T C 2.171 176.775 174.700 -0.160 0.000 1.040 244 T CA 1.082 63.136 62.100 -0.077 0.000 1.141 244 T CB 0.044 68.956 68.868 0.073 0.000 0.868 244 T HN 0.041 nan 8.240 nan 0.000 0.444 245 V N 1.935 121.642 119.914 -0.345 0.000 2.233 245 V HA -0.199 3.920 4.120 -0.000 0.000 0.247 245 V C 2.637 178.636 176.094 -0.159 0.000 1.050 245 V CA 1.558 63.663 62.300 -0.324 0.000 1.010 245 V CB -0.509 30.971 31.823 -0.572 0.000 0.637 245 V HN 0.451 nan 8.190 nan 0.000 0.444 246 M N -0.246 119.271 119.600 -0.138 0.000 2.086 246 M HA -0.157 4.323 4.480 -0.000 0.000 0.261 246 M C 2.484 178.771 176.300 -0.022 0.000 1.067 246 M CA 2.234 57.516 55.300 -0.030 0.000 1.116 246 M CB -1.500 31.090 32.600 -0.017 0.000 1.348 246 M HN 0.427 nan 8.290 nan 0.000 0.407 247 A N 0.397 123.187 122.820 -0.049 0.000 1.997 247 A HA -0.129 4.191 4.320 -0.000 0.000 0.221 247 A C 2.402 179.973 177.584 -0.022 0.000 1.172 247 A CA 2.422 54.437 52.037 -0.037 0.000 0.645 247 A CB -0.847 18.123 19.000 -0.050 0.000 0.813 247 A HN 0.541 nan 8.150 nan 0.000 0.454 248 A N -0.700 122.090 122.820 -0.049 0.000 1.930 248 A HA 0.343 4.663 4.320 -0.000 0.000 0.215 248 A C 2.486 180.001 177.584 -0.115 0.000 1.176 248 A CA 1.618 53.603 52.037 -0.086 0.000 0.632 248 A CB -0.947 17.973 19.000 -0.133 0.000 0.819 248 A HN 1.010 nan 8.150 nan 0.000 0.445 249 A N 0.346 123.134 122.820 -0.053 0.000 1.851 249 A HA 0.103 4.423 4.320 -0.000 0.000 0.216 249 A C 2.520 180.251 177.584 0.245 0.000 1.195 249 A CA 2.341 54.425 52.037 0.080 0.000 0.622 249 A CB -1.291 17.800 19.000 0.151 0.000 0.831 249 A HN 1.171 nan 8.150 nan 0.000 0.444 250 A N -0.491 122.436 122.820 0.178 0.000 2.032 250 A HA -0.228 4.092 4.320 -0.000 0.000 0.221 250 A C 2.101 179.804 177.584 0.199 0.000 1.165 250 A CA 2.190 54.345 52.037 0.195 0.000 0.645 250 A CB -0.491 18.565 19.000 0.093 0.000 0.807 250 A HN 0.615 nan 8.150 nan 0.000 0.453 251 K N -0.503 119.973 120.400 0.126 0.000 2.155 251 K HA 0.028 4.348 4.320 -0.000 0.000 0.203 251 K C 2.093 178.786 176.600 0.156 0.000 1.052 251 K CA 0.971 57.325 56.287 0.112 0.000 0.948 251 K CB -0.274 32.264 32.500 0.064 0.000 0.728 251 K HN 0.380 nan 8.250 nan 0.000 0.448 252 A N 0.595 123.497 122.820 0.137 0.000 1.873 252 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 252 A C 1.748 179.543 177.584 0.353 0.000 1.186 252 A CA 1.032 53.131 52.037 0.103 0.000 0.616 252 A CB -0.789 18.117 19.000 -0.156 0.000 0.823 252 A HN 0.347 nan 8.150 nan 0.000 0.442 253 F N 0.124 120.285 119.950 0.351 0.000 2.583 253 F HA -0.049 4.478 4.527 -0.000 0.000 0.297 253 F C 2.049 177.907 175.800 0.097 0.000 1.131 253 F CA 1.344 59.476 58.000 0.220 0.000 1.467 253 F CB 0.034 39.077 39.000 0.071 0.000 1.097 253 F HN 0.160 nan 8.300 nan 0.000 0.586 254 K N -1.367 119.193 120.400 0.267 0.000 2.367 254 K HA -0.029 4.291 4.320 -0.000 0.000 0.194 254 K C 0.640 177.326 176.600 0.143 0.000 1.027 254 K CA -0.049 56.328 56.287 0.151 0.000 1.075 254 K CB -0.010 32.560 32.500 0.117 0.000 0.845 254 K HN 0.136 nan 8.250 nan 0.000 0.529 255 H N 1.811 120.973 119.070 0.153 0.000 2.929 255 H HA 0.027 4.583 4.556 -0.000 0.000 0.317 255 H C -2.057 173.343 175.328 0.119 0.000 1.031 255 H CA -1.351 54.783 56.048 0.144 0.000 1.466 255 H CB 1.428 31.294 29.762 0.172 0.000 1.482 255 H HN -0.109 nan 8.280 nan 0.000 0.561 256 P HA -0.182 nan 4.420 nan 0.000 0.222 256 P C 1.564 178.836 177.300 -0.047 0.000 1.142 256 P CA 1.537 64.518 63.100 -0.199 0.000 0.788 256 P CB 0.111 31.660 31.700 -0.253 0.000 0.767 257 S N -0.742 115.041 115.700 0.139 0.000 2.419 257 S HA -0.165 4.305 4.470 -0.000 0.000 0.233 257 S C 1.836 176.549 174.600 0.187 0.000 1.016 257 S CA 0.752 59.126 58.200 0.290 0.000 0.974 257 S CB -1.514 62.005 63.200 0.530 0.000 0.786 257 S HN 0.163 nan 8.310 nan 0.000 0.492 258 I N 1.049 121.691 120.570 0.120 0.000 3.176 258 I HA 0.024 4.194 4.170 -0.000 0.000 0.275 258 I C 1.274 177.280 176.117 -0.184 0.000 1.298 258 I CA 0.412 61.567 61.300 -0.241 0.000 1.445 258 I CB -0.207 37.392 38.000 -0.667 0.000 1.075 258 I HN 0.298 nan 8.210 nan 0.000 0.482 259 R N -0.459 119.993 120.500 -0.080 0.000 3.995 259 R HA -0.248 4.092 4.340 -0.000 0.000 0.445 259 R C -0.302 175.951 176.300 -0.077 0.000 0.997 259 R CA 1.408 57.469 56.100 -0.064 0.000 1.513 259 R CB -1.952 28.320 30.300 -0.046 0.000 2.145 259 R HN 0.404 nan 8.270 nan 0.000 0.533 260 N N 0.539 119.169 118.700 -0.116 0.000 2.258 260 N HA 0.323 5.063 4.740 -0.000 0.000 0.299 260 N C -2.830 172.617 175.510 -0.106 0.000 1.047 260 N CA -1.651 51.336 53.050 -0.105 0.000 0.814 260 N CB 1.681 40.102 38.487 -0.111 0.000 1.413 260 N HN -0.147 nan 8.380 nan 0.000 0.478 261 P HA 0.162 nan 4.420 nan 0.000 0.281 261 P C -1.053 176.186 177.300 -0.102 0.000 1.286 261 P CA -0.177 62.873 63.100 -0.083 0.000 0.772 261 P CB 0.760 32.404 31.700 -0.092 0.000 0.862 262 V N 2.856 122.734 119.914 -0.060 0.000 2.531 262 V HA 0.340 4.460 4.120 -0.000 0.000 0.301 262 V C 0.304 176.392 176.094 -0.009 0.000 1.034 262 V CA -0.418 61.841 62.300 -0.068 0.000 0.865 262 V CB 1.895 33.635 31.823 -0.138 0.000 0.995 262 V HN 0.518 nan 8.190 nan 0.000 0.424 263 S N 5.746 121.421 115.700 -0.041 0.000 2.532 263 S HA 0.595 5.065 4.470 -0.000 0.000 0.318 263 S C -0.462 174.194 174.600 0.093 0.000 1.083 263 S CA -0.553 57.669 58.200 0.037 0.000 1.131 263 S CB -0.003 63.205 63.200 0.014 0.000 0.973 263 S HN 0.568 nan 8.310 nan 0.000 0.468 264 L N 5.576 126.833 121.223 0.056 0.000 2.313 264 L HA 0.477 4.817 4.340 -0.000 0.000 0.282 264 L C 0.061 176.979 176.870 0.079 0.000 1.092 264 L CA -0.718 54.147 54.840 0.042 0.000 0.831 264 L CB 0.612 42.660 42.059 -0.019 0.000 1.159 264 L HN 0.399 nan 8.230 nan 0.000 0.442 265 V N 1.769 121.742 119.914 0.098 0.000 2.555 265 V HA 0.534 4.654 4.120 -0.000 0.000 0.302 265 V C -0.081 176.052 176.094 0.065 0.000 1.038 265 V CA -0.779 61.570 62.300 0.083 0.000 0.887 265 V CB 1.952 33.832 31.823 0.096 0.000 0.991 265 V HN 0.371 nan 8.190 nan 0.000 0.434 266 V N 4.786 124.727 119.914 0.046 0.000 2.368 266 V HA 0.305 4.425 4.120 -0.000 0.000 0.266 266 V C 1.518 177.637 176.094 0.042 0.000 1.045 266 V CA 0.711 63.035 62.300 0.040 0.000 0.899 266 V CB 1.055 32.894 31.823 0.027 0.000 1.006 266 V HN 1.177 nan 8.190 nan 0.000 0.470 267 T N 2.438 117.022 114.554 0.049 0.000 3.060 267 T HA 0.211 4.561 4.350 -0.000 0.000 0.249 267 T C 0.477 175.205 174.700 0.047 0.000 1.079 267 T CA -0.181 61.953 62.100 0.055 0.000 1.013 267 T CB 0.044 68.961 68.868 0.082 0.000 0.975 267 T HN 0.741 nan 8.240 nan 0.000 0.518 268 R N 0.555 121.071 120.500 0.027 0.000 3.070 268 R HA 0.480 4.820 4.340 -0.000 0.000 0.249 268 R C -1.951 174.350 176.300 0.002 0.000 1.124 268 R CA -1.097 55.014 56.100 0.018 0.000 1.111 268 R CB 0.136 30.450 30.300 0.024 0.000 1.268 268 R HN 0.178 nan 8.270 nan 0.000 0.466 269 L N 0.109 121.345 121.223 0.021 0.000 2.329 269 L HA 0.882 5.222 4.340 -0.000 0.000 0.279 269 L C -0.638 176.260 176.870 0.047 0.000 1.014 269 L CA -0.961 53.897 54.840 0.030 0.000 0.814 269 L CB 1.919 43.994 42.059 0.026 0.000 1.257 269 L HN 0.394 nan 8.230 nan 0.000 0.424 270 V N 4.017 123.972 119.914 0.070 0.000 2.680 270 V HA 0.610 4.730 4.120 -0.000 0.000 0.309 270 V C -0.101 176.046 176.094 0.090 0.000 1.052 270 V CA -0.378 61.982 62.300 0.099 0.000 0.908 270 V CB 1.862 33.785 31.823 0.167 0.000 1.001 270 V HN 0.756 nan 8.190 nan 0.000 0.431 271 I N 4.407 125.024 120.570 0.079 0.000 2.533 271 I HA 0.453 4.623 4.170 -0.000 0.000 0.290 271 I C -1.027 175.122 176.117 0.052 0.000 1.056 271 I CA -0.493 60.841 61.300 0.056 0.000 1.057 271 I CB 2.037 40.066 38.000 0.048 0.000 1.240 271 I HN 0.369 nan 8.210 nan 0.000 0.423 280 Q N 1.086 120.822 119.800 -0.106 0.000 2.286 280 Q HA 0.364 4.704 4.340 -0.000 0.000 0.267 280 Q C 0.584 176.546 176.000 -0.063 0.000 1.028 280 Q CA -0.539 55.225 55.803 -0.064 0.000 0.901 280 Q CB 1.797 30.524 28.738 -0.018 0.000 1.183 280 Q HN 0.453 nan 8.270 nan 0.000 0.392 281 V N 0.522 120.391 119.914 -0.075 0.000 2.339 281 V HA 0.568 4.688 4.120 -0.000 0.000 0.261 281 V C 0.512 176.580 176.094 -0.043 0.000 1.058 281 V CA -0.590 61.668 62.300 -0.069 0.000 0.897 281 V CB 0.293 32.060 31.823 -0.094 0.000 1.052 281 V HN 0.712 nan 8.190 nan 0.000 0.480 282 G N 5.076 113.860 108.800 -0.026 0.000 2.572 282 G HA2 0.492 4.452 3.960 -0.000 0.000 0.261 282 G HA3 0.492 4.452 3.960 -0.000 0.000 0.261 282 G C -1.369 173.521 174.900 -0.017 0.000 1.197 282 G CA -1.208 43.883 45.100 -0.015 0.000 0.870 282 G HN 0.572 nan 8.290 nan 0.000 0.548 283 P HA -0.108 nan 4.420 nan 0.000 0.216 283 P C 1.006 178.298 177.300 -0.013 0.000 1.157 283 P CA 1.352 64.445 63.100 -0.013 0.000 0.880 283 P CB 0.042 31.737 31.700 -0.008 0.000 0.791 284 S N -1.505 114.190 115.700 -0.009 0.000 2.480 284 S HA 0.597 5.067 4.470 -0.000 0.000 0.286 284 S C 1.316 175.911 174.600 -0.010 0.000 1.180 284 S CA -0.236 57.959 58.200 -0.008 0.000 1.075 284 S CB 1.531 64.730 63.200 -0.003 0.000 0.996 284 S HN 0.182 nan 8.310 nan 0.000 0.487 285 A N 3.226 126.037 122.820 -0.014 0.000 1.971 285 A HA -0.119 4.201 4.320 -0.000 0.000 0.222 285 A C 2.274 179.856 177.584 -0.004 0.000 1.182 285 A CA 2.223 54.251 52.037 -0.015 0.000 0.649 285 A CB -1.450 17.541 19.000 -0.015 0.000 0.818 285 A HN 1.307 nan 8.150 nan 0.000 0.458 286 A N -1.576 121.244 122.820 0.001 0.000 1.872 286 A HA -0.133 4.186 4.320 -0.000 0.000 0.214 286 A C 2.084 179.677 177.584 0.016 0.000 1.187 286 A CA 1.448 53.490 52.037 0.007 0.000 0.614 286 A CB -0.490 18.512 19.000 0.004 0.000 0.826 286 A HN 0.601 nan 8.150 nan 0.000 0.442 287 Q N -0.662 119.145 119.800 0.012 0.000 2.437 287 Q HA -0.096 4.244 4.340 -0.000 0.000 0.210 287 Q C 1.620 177.635 176.000 0.025 0.000 0.972 287 Q CA 1.563 57.376 55.803 0.018 0.000 0.903 287 Q CB -0.080 28.664 28.738 0.010 0.000 0.967 287 Q HN 0.767 nan 8.270 nan 0.000 0.486 288 T N 0.124 114.690 114.554 0.021 0.000 2.983 288 T HA -0.052 4.297 4.350 -0.000 0.000 0.250 288 T C 1.638 176.385 174.700 0.078 0.000 1.037 288 T CA 0.231 62.344 62.100 0.022 0.000 1.142 288 T CB -0.119 68.737 68.868 -0.020 0.000 0.876 288 T HN 0.146 nan 8.240 nan 0.000 0.455 289 L N 1.750 123.021 121.223 0.080 0.000 1.989 289 L HA -0.063 4.277 4.340 -0.000 0.000 0.211 289 L C 2.486 179.445 176.870 0.148 0.000 1.071 289 L CA 1.800 56.724 54.840 0.141 0.000 0.749 289 L CB -0.481 41.628 42.059 0.085 0.000 0.890 289 L HN 0.033 nan 8.230 nan 0.000 0.431 290 R N -0.827 119.727 120.500 0.091 0.000 2.094 290 R HA -0.209 4.131 4.340 -0.000 0.000 0.239 290 R C 2.584 178.946 176.300 0.104 0.000 1.137 290 R CA 1.822 57.968 56.100 0.076 0.000 0.943 290 R CB -0.869 29.463 30.300 0.052 0.000 0.850 290 R HN 0.545 nan 8.270 nan 0.000 0.433 291 S N 0.064 115.833 115.700 0.116 0.000 2.353 291 S HA -0.197 4.273 4.470 -0.000 0.000 0.222 291 S C 1.706 176.445 174.600 0.231 0.000 1.035 291 S CA 1.324 59.605 58.200 0.136 0.000 1.025 291 S CB -0.391 62.862 63.200 0.088 0.000 0.902 291 S HN 0.329 nan 8.310 nan 0.000 0.440 292 F N 2.033 122.018 119.950 0.059 0.000 2.027 292 F HA -0.188 4.339 4.527 -0.000 0.000 0.297 292 F C 2.780 178.699 175.800 0.198 0.000 1.129 292 F CA 1.538 59.604 58.000 0.109 0.000 1.195 292 F CB -1.443 37.584 39.000 0.044 0.000 0.960 292 F HN 0.378 nan 8.300 nan 0.000 0.485 293 c N 0.380 118.992 118.600 0.020 0.000 2.403 293 c HA -0.145 4.425 4.570 -0.000 0.000 0.279 293 c C 3.082 177.135 174.090 -0.062 0.000 1.269 293 c CA 1.405 57.657 56.329 -0.128 0.000 1.774 293 c CB -1.972 40.525 42.510 -0.023 0.000 1.993 293 c HN 0.643 nan 8.230 nan 0.000 0.496 294 A N -1.410 121.434 122.820 0.039 0.000 1.855 294 A HA -0.146 4.174 4.320 -0.000 0.000 0.213 294 A C 1.940 179.573 177.584 0.081 0.000 1.195 294 A CA 1.352 53.421 52.037 0.053 0.000 0.610 294 A CB -1.255 17.794 19.000 0.081 0.000 0.837 294 A HN 0.799 nan 8.150 nan 0.000 0.444 295 W N 1.018 122.306 121.300 -0.020 0.000 2.318 295 W HA -0.284 4.376 4.660 -0.000 0.000 0.313 295 W C 2.369 178.880 176.519 -0.013 0.000 1.221 295 W CA 2.538 59.890 57.345 0.011 0.000 1.266 295 W CB -0.197 29.307 29.460 0.073 0.000 1.150 295 W HN 0.508 nan 8.180 nan 0.000 0.496 296 Q N 1.277 121.132 119.800 0.091 0.000 2.103 296 Q HA -0.337 4.003 4.340 -0.000 0.000 0.213 296 Q C 2.057 177.982 176.000 -0.124 0.000 1.008 296 Q CA 2.883 58.612 55.803 -0.124 0.000 0.879 296 Q CB -0.999 27.528 28.738 -0.351 0.000 0.946 296 Q HN 0.458 nan 8.270 nan 0.000 0.413 297 R N -0.471 119.956 120.500 -0.122 0.000 2.226 297 R HA -0.162 4.177 4.340 -0.000 0.000 0.246 297 R C 2.364 178.556 176.300 -0.181 0.000 1.161 297 R CA 0.939 56.954 56.100 -0.142 0.000 0.997 297 R CB -0.693 29.538 30.300 -0.116 0.000 0.870 297 R HN 0.534 nan 8.270 nan 0.000 0.465 298 G N 1.027 109.662 108.800 -0.276 0.000 2.404 298 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 298 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 298 G C 1.189 175.942 174.900 -0.245 0.000 1.174 298 G CA 0.286 45.203 45.100 -0.304 0.000 0.780 298 G HN 0.075 nan 8.290 nan 0.000 0.537 299 L N 0.777 121.838 121.223 -0.271 0.000 2.187 299 L HA 0.056 4.396 4.340 -0.000 0.000 0.213 299 L C 1.488 178.407 176.870 0.082 0.000 1.100 299 L CA 0.409 55.213 54.840 -0.060 0.000 0.765 299 L CB -0.891 41.159 42.059 -0.015 0.000 0.904 299 L HN 0.120 nan 8.230 nan 0.000 0.437 300 N N -0.654 118.015 118.700 -0.052 0.000 2.317 300 N HA 0.142 4.882 4.740 -0.000 0.000 0.245 300 N C -0.014 175.376 175.510 -0.200 0.000 1.294 300 N CA 0.440 53.253 53.050 -0.395 0.000 0.924 300 N CB 0.608 38.627 38.487 -0.780 0.000 1.186 300 N HN 0.194 nan 8.380 nan 0.000 0.495 301 T N -2.421 112.043 114.554 -0.149 0.000 2.916 301 T HA 0.482 4.832 4.350 -0.000 0.000 0.292 301 T C -2.009 172.749 174.700 0.097 0.000 1.055 301 T CA -1.483 60.632 62.100 0.026 0.000 1.009 301 T CB 1.822 70.735 68.868 0.076 0.000 1.118 301 T HN 0.200 nan 8.240 nan 0.000 0.497 302 P HA 0.031 nan 4.420 nan 0.000 0.216 302 P C 0.248 177.504 177.300 -0.074 0.000 1.153 302 P CA 1.114 64.204 63.100 -0.017 0.000 0.848 302 P CB 0.185 31.866 31.700 -0.031 0.000 0.787 303 E N -0.644 119.489 120.200 -0.112 0.000 2.214 303 E HA 0.041 4.391 4.350 -0.000 0.000 0.274 303 E C 0.591 176.912 176.600 -0.464 0.000 0.977 303 E CA -0.333 55.935 56.400 -0.220 0.000 0.827 303 E CB 0.808 30.431 29.700 -0.127 0.000 1.130 303 E HN 0.014 nan 8.360 nan 0.000 0.394 304 D N 1.378 121.423 120.400 -0.592 0.000 2.178 304 D HA -0.097 4.543 4.640 -0.000 0.000 0.202 304 D C 0.863 177.025 176.300 -0.229 0.000 0.974 304 D CA 0.871 54.479 54.000 -0.653 0.000 0.841 304 D CB 0.492 41.072 40.800 -0.367 0.000 0.953 304 D HN 0.227 nan 8.370 nan 0.000 0.478 305 S N 0.677 116.286 115.700 -0.153 0.000 2.500 305 S HA -0.104 4.366 4.470 -0.000 0.000 0.239 305 S C 0.148 174.728 174.600 -0.035 0.000 0.989 305 S CA 0.333 58.490 58.200 -0.072 0.000 0.951 305 S CB -0.169 62.993 63.200 -0.062 0.000 0.759 305 S HN 0.331 nan 8.310 nan 0.000 0.523 306 D N 1.669 122.057 120.400 -0.021 0.000 2.339 306 D HA 0.232 4.872 4.640 -0.000 0.000 0.245 306 D C -1.751 174.576 176.300 0.045 0.000 1.115 306 D CA -1.864 52.146 54.000 0.016 0.000 0.917 306 D CB 0.103 40.921 40.800 0.030 0.000 1.192 306 D HN -0.063 nan 8.370 nan 0.000 0.428 307 P HA -0.066 nan 4.420 nan 0.000 0.222 307 P C 0.063 177.412 177.300 0.082 0.000 1.147 307 P CA 0.899 64.028 63.100 0.049 0.000 0.790 307 P CB 0.277 31.997 31.700 0.034 0.000 0.780 308 D N -2.975 117.482 120.400 0.094 0.000 2.340 308 D HA 0.013 4.653 4.640 -0.000 0.000 0.217 308 D C 0.286 176.686 176.300 0.165 0.000 1.081 308 D CA 0.154 54.229 54.000 0.125 0.000 0.842 308 D CB -0.620 40.236 40.800 0.093 0.000 0.934 308 D HN 0.275 nan 8.370 nan 0.000 0.511 309 H N 0.348 119.440 119.070 0.037 0.000 2.582 309 H HA 0.314 4.870 4.556 -0.000 0.000 0.345 309 H C -0.516 174.845 175.328 0.055 0.000 1.104 309 H CA -0.314 55.702 56.048 -0.053 0.000 1.390 309 H CB 0.229 29.938 29.762 -0.089 0.000 1.461 309 H HN -0.147 nan 8.280 nan 0.000 0.551 310 F N 1.400 121.100 119.950 -0.417 0.000 2.577 310 F HA 0.370 4.897 4.527 -0.000 0.000 0.318 310 F C 0.097 175.748 175.800 -0.249 0.000 1.065 310 F CA -1.041 56.834 58.000 -0.208 0.000 0.929 310 F CB 1.327 40.250 39.000 -0.129 0.000 1.237 310 F HN 0.365 nan 8.300 nan 0.000 0.468 311 D N -0.138 120.321 120.400 0.098 0.000 2.301 311 D HA 0.101 4.741 4.640 -0.000 0.000 0.206 311 D C 0.495 176.823 176.300 0.047 0.000 0.979 311 D CA 1.125 55.145 54.000 0.034 0.000 0.874 311 D CB 0.742 41.575 40.800 0.054 0.000 0.968 311 D HN 0.610 nan 8.370 nan 0.000 0.510 312 T N -0.972 113.679 114.554 0.161 0.000 2.802 312 T HA 0.632 4.982 4.350 -0.000 0.000 0.311 312 T C -2.012 172.786 174.700 0.163 0.000 1.405 312 T CA -0.634 61.542 62.100 0.125 0.000 1.016 312 T CB 1.763 70.638 68.868 0.011 0.000 1.352 312 T HN -0.063 nan 8.240 nan 0.000 0.498 313 A N 2.776 125.660 122.820 0.106 0.000 2.393 313 A HA 0.863 5.183 4.320 -0.000 0.000 0.306 313 A C -1.106 176.620 177.584 0.237 0.000 1.050 313 A CA -0.706 51.385 52.037 0.090 0.000 0.724 313 A CB 0.960 19.933 19.000 -0.045 0.000 1.248 313 A HN 0.788 nan 8.150 nan 0.000 0.424 314 I N 2.266 122.976 120.570 0.234 0.000 2.509 314 I HA 0.394 4.564 4.170 -0.000 0.000 0.293 314 I C -1.107 174.992 176.117 -0.029 0.000 1.020 314 I CA -0.913 60.454 61.300 0.111 0.000 1.088 314 I CB 1.895 39.861 38.000 -0.057 0.000 1.267 314 I HN 0.546 nan 8.210 nan 0.000 0.430 315 L N 6.542 127.491 121.223 -0.458 0.000 2.287 315 L HA 0.568 4.908 4.340 -0.000 0.000 0.287 315 L C -1.396 175.141 176.870 -0.554 0.000 1.022 315 L CA 0.006 54.389 54.840 -0.762 0.000 0.814 315 L CB 0.768 41.873 42.059 -1.589 0.000 1.217 315 L HN 0.256 nan 8.230 nan 0.000 0.420 316 F N 3.240 123.060 119.950 -0.216 0.000 2.421 316 F HA 0.660 5.187 4.527 -0.000 0.000 0.337 316 F C 0.706 176.426 175.800 -0.134 0.000 1.105 316 F CA -0.168 57.755 58.000 -0.127 0.000 1.049 316 F CB 2.031 40.996 39.000 -0.058 0.000 1.139 316 F HN 0.520 nan 8.300 nan 0.000 0.479 317 T N 2.990 117.577 114.554 0.055 0.000 2.933 317 T HA 0.360 4.710 4.350 -0.000 0.000 0.305 317 T C 0.281 174.962 174.700 -0.033 0.000 1.092 317 T CA -0.786 61.303 62.100 -0.018 0.000 1.008 317 T CB 1.014 69.825 68.868 -0.095 0.000 1.102 317 T HN 0.515 nan 8.240 nan 0.000 0.469 318 R N 2.334 122.794 120.500 -0.065 0.000 2.426 318 R HA 0.168 4.508 4.340 -0.000 0.000 0.263 318 R C 0.491 176.720 176.300 -0.117 0.000 0.961 318 R CA -0.105 55.904 56.100 -0.151 0.000 1.086 318 R CB -0.228 29.931 30.300 -0.235 0.000 1.186 318 R HN 0.648 nan 8.270 nan 0.000 0.537 319 Q N 1.271 121.021 119.800 -0.083 0.000 2.267 319 Q HA 0.050 4.390 4.340 -0.000 0.000 0.255 319 Q C -0.881 175.078 176.000 -0.069 0.000 0.923 319 Q CA -0.360 55.402 55.803 -0.068 0.000 0.925 319 Q CB 1.060 29.763 28.738 -0.058 0.000 1.195 319 Q HN -0.129 nan 8.270 nan 0.000 0.417 320 D N 4.054 124.419 120.400 -0.059 0.000 2.344 320 D HA 0.143 4.783 4.640 -0.000 0.000 0.253 320 D C -0.345 175.931 176.300 -0.040 0.000 1.255 320 D CA -0.214 53.756 54.000 -0.051 0.000 0.894 320 D CB 0.536 41.311 40.800 -0.042 0.000 1.067 320 D HN 0.563 nan 8.370 nan 0.000 0.492 321 L N 1.558 122.757 121.223 -0.041 0.000 3.217 321 L HA 0.364 4.703 4.340 -0.000 0.000 0.288 321 L C 1.038 177.891 176.870 -0.029 0.000 1.202 321 L CA -0.276 54.544 54.840 -0.033 0.000 1.027 321 L CB -0.350 41.688 42.059 -0.036 0.000 1.427 321 L HN 0.275 nan 8.230 nan 0.000 0.600 322 c N 0.946 119.526 118.600 -0.032 0.000 2.754 322 c HA 0.542 5.112 4.570 -0.000 0.000 0.276 322 c C 2.251 176.327 174.090 -0.024 0.000 1.264 322 c CA 0.408 56.721 56.329 -0.027 0.000 1.700 322 c CB -1.133 41.358 42.510 -0.032 0.000 1.885 322 c HN 0.733 nan 8.230 nan 0.000 0.607 323 G N 0.533 109.320 108.800 -0.022 0.000 2.447 323 G HA2 0.003 3.963 3.960 -0.000 0.000 0.211 323 G HA3 0.003 3.963 3.960 -0.000 0.000 0.211 323 G C 1.525 176.418 174.900 -0.012 0.000 1.184 323 G CA 0.860 45.950 45.100 -0.016 0.000 0.813 323 G HN 0.313 nan 8.290 nan 0.000 0.540 324 V N 1.331 121.237 119.914 -0.013 0.000 2.379 324 V HA 0.050 4.170 4.120 -0.000 0.000 0.245 324 V C 1.615 177.704 176.094 -0.008 0.000 1.044 324 V CA 1.618 63.912 62.300 -0.010 0.000 1.036 324 V CB -0.332 31.485 31.823 -0.010 0.000 0.664 324 V HN 0.513 nan 8.190 nan 0.000 0.453 325 S N -0.541 115.153 115.700 -0.010 0.000 2.638 325 S HA 0.498 4.968 4.470 -0.000 0.000 0.302 325 S C -0.078 174.517 174.600 -0.009 0.000 1.096 325 S CA -0.133 58.063 58.200 -0.008 0.000 0.953 325 S CB 1.639 64.834 63.200 -0.007 0.000 1.107 325 S HN 0.464 nan 8.310 nan 0.000 0.503 326 T N -0.796 113.755 114.554 -0.006 0.000 2.926 326 T HA 0.510 4.860 4.350 -0.000 0.000 0.307 326 T C 0.542 175.240 174.700 -0.004 0.000 1.059 326 T CA -0.335 61.763 62.100 -0.005 0.000 1.122 326 T CB -0.720 68.147 68.868 -0.001 0.000 0.972 326 T HN 1.697 nan 8.240 nan 0.000 0.545 327 c N 1.411 120.009 118.600 -0.003 0.000 3.239 327 c HA 0.553 5.122 4.570 -0.000 0.000 0.317 327 c C 1.114 175.212 174.090 0.013 0.000 1.310 327 c CA -0.718 55.612 56.329 0.002 0.000 1.371 327 c CB 1.232 43.738 42.510 -0.007 0.000 1.714 327 c HN 0.882 nan 8.230 nan 0.000 0.473 328 D N 0.568 120.990 120.400 0.037 0.000 2.092 328 D HA -0.045 4.595 4.640 -0.000 0.000 0.193 328 D C 1.552 177.886 176.300 0.056 0.000 0.994 328 D CA 2.623 56.680 54.000 0.096 0.000 0.828 328 D CB 0.349 41.236 40.800 0.145 0.000 0.963 328 D HN 0.840 nan 8.370 nan 0.000 0.450 329 T N -1.802 112.756 114.554 0.007 0.000 3.536 329 T HA 0.284 4.634 4.350 -0.000 0.000 0.242 329 T C 0.622 175.293 174.700 -0.049 0.000 0.980 329 T CA -0.357 61.696 62.100 -0.077 0.000 1.132 329 T CB 0.923 69.674 68.868 -0.197 0.000 1.185 329 T HN -0.047 nan 8.240 nan 0.000 0.374 330 L N 1.448 122.655 121.223 -0.026 0.000 3.165 330 L HA 0.626 4.966 4.340 -0.000 0.000 0.327 330 L C 0.145 177.007 176.870 -0.014 0.000 1.294 330 L CA -0.431 54.396 54.840 -0.022 0.000 0.838 330 L CB 1.166 43.208 42.059 -0.028 0.000 1.274 330 L HN 0.489 nan 8.230 nan 0.000 0.590 331 G N -0.209 108.594 108.800 0.005 0.000 2.489 331 G HA2 0.643 4.602 3.960 -0.000 0.000 0.305 331 G HA3 0.643 4.602 3.960 -0.000 0.000 0.305 331 G C -1.671 173.247 174.900 0.030 0.000 1.311 331 G CA -0.440 44.660 45.100 0.000 0.000 0.813 331 G HN -0.161 nan 8.290 nan 0.000 0.480 332 M N -0.517 119.096 119.600 0.022 0.000 2.664 332 M HA 0.835 5.314 4.480 -0.000 0.000 0.279 332 M C -0.524 175.783 176.300 0.012 0.000 1.275 332 M CA -0.718 54.590 55.300 0.013 0.000 0.829 332 M CB 1.713 34.313 32.600 -0.000 0.000 1.727 332 M HN 1.631 nan 8.290 nan 0.000 0.459 333 A N 0.509 123.302 122.820 -0.045 0.000 2.608 333 A HA 0.670 4.990 4.320 -0.000 0.000 0.292 333 A C -1.747 175.781 177.584 -0.093 0.000 1.066 333 A CA -0.761 51.251 52.037 -0.041 0.000 0.676 333 A CB 1.373 20.372 19.000 -0.001 0.000 1.277 333 A HN 0.709 nan 8.150 nan 0.000 0.413 334 D N 0.161 120.531 120.400 -0.050 0.000 2.348 334 D HA 0.494 5.134 4.640 -0.000 0.000 0.249 334 D C -0.301 175.959 176.300 -0.067 0.000 1.110 334 D CA 0.058 54.022 54.000 -0.060 0.000 0.967 334 D CB 1.795 42.578 40.800 -0.028 0.000 1.139 334 D HN 0.252 nan 8.370 nan 0.000 0.466 335 V N 0.112 119.983 119.914 -0.072 0.000 2.394 335 V HA 0.519 4.639 4.120 -0.000 0.000 0.282 335 V C 0.900 176.916 176.094 -0.130 0.000 1.031 335 V CA -0.462 61.792 62.300 -0.077 0.000 0.881 335 V CB 0.877 32.664 31.823 -0.059 0.000 0.982 335 V HN 0.850 nan 8.190 nan 0.000 0.451 336 G N 3.797 112.445 108.800 -0.252 0.000 2.368 336 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.290 336 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.290 336 G C 0.328 175.235 174.900 0.011 0.000 1.098 336 G CA 0.400 45.239 45.100 -0.435 0.000 1.073 336 G HN 1.365 nan 8.290 nan 0.000 0.511 337 T N -3.778 110.787 114.554 0.019 0.000 3.170 337 T HA 0.376 4.726 4.350 -0.000 0.000 0.288 337 T C 2.066 176.786 174.700 0.034 0.000 0.992 337 T CA 1.042 63.181 62.100 0.064 0.000 0.909 337 T CB 0.541 69.413 68.868 0.006 0.000 1.133 337 T HN 0.704 nan 8.240 nan 0.000 0.530 338 V N 0.899 120.826 119.914 0.022 0.000 2.278 338 V HA -0.217 3.903 4.120 -0.000 0.000 0.251 338 V C 2.557 178.586 176.094 -0.108 0.000 1.062 338 V CA 1.929 64.135 62.300 -0.157 0.000 1.038 338 V CB -1.105 30.542 31.823 -0.294 0.000 0.646 338 V HN 0.721 nan 8.190 nan 0.000 0.447 339 c N -0.595 117.958 118.600 -0.078 0.000 2.906 339 c HA 0.255 4.825 4.570 -0.000 0.000 0.274 339 c C 0.903 174.965 174.090 -0.047 0.000 1.257 339 c CA -0.684 55.547 56.329 -0.164 0.000 1.695 339 c CB -0.932 41.280 42.510 -0.498 0.000 1.958 339 c HN 0.532 nan 8.230 nan 0.000 0.619 340 D N 1.565 121.972 120.400 0.012 0.000 2.411 340 D HA 0.185 4.825 4.640 -0.000 0.000 0.225 340 D C -1.731 174.559 176.300 -0.016 0.000 1.156 340 D CA -1.971 52.046 54.000 0.028 0.000 0.874 340 D CB 1.153 41.986 40.800 0.055 0.000 1.034 340 D HN 0.100 nan 8.370 nan 0.000 0.502 341 P HA -0.025 nan 4.420 nan 0.000 0.234 341 P C 0.404 177.648 177.300 -0.092 0.000 1.162 341 P CA 0.618 63.655 63.100 -0.105 0.000 0.759 341 P CB 0.340 31.970 31.700 -0.118 0.000 0.813 342 A N -1.306 121.485 122.820 -0.049 0.000 2.303 342 A HA 0.192 4.512 4.320 -0.000 0.000 0.217 342 A C 1.905 179.472 177.584 -0.028 0.000 1.205 342 A CA 0.258 52.271 52.037 -0.040 0.000 0.875 342 A CB 0.020 19.007 19.000 -0.023 0.000 0.910 342 A HN 0.033 nan 8.150 nan 0.000 0.501 343 R N -1.615 118.872 120.500 -0.022 0.000 2.612 343 R HA 0.162 4.501 4.340 -0.000 0.000 0.260 343 R C 0.418 176.708 176.300 -0.016 0.000 0.943 343 R CA 0.264 56.356 56.100 -0.012 0.000 1.036 343 R CB 0.318 30.622 30.300 0.006 0.000 1.520 343 R HN 0.245 nan 8.270 nan 0.000 0.563 344 S N 1.443 117.129 115.700 -0.023 0.000 4.051 344 S HA 0.136 4.605 4.470 -0.000 0.000 0.215 344 S C -0.367 174.228 174.600 -0.009 0.000 1.289 344 S CA -0.056 58.129 58.200 -0.025 0.000 0.907 344 S CB -0.725 62.455 63.200 -0.034 0.000 1.603 344 S HN 0.236 nan 8.310 nan 0.000 0.453 345 c N 2.672 121.274 118.600 0.004 0.000 2.712 345 c HA 0.952 5.522 4.570 -0.000 0.000 0.308 345 c C 0.186 174.339 174.090 0.104 0.000 1.201 345 c CA -0.908 55.450 56.329 0.048 0.000 1.554 345 c CB 1.051 43.570 42.510 0.015 0.000 2.117 345 c HN 0.785 nan 8.230 nan 0.000 0.480 346 A N 1.990 124.919 122.820 0.181 0.000 2.515 346 A HA 0.866 5.186 4.320 -0.000 0.000 0.298 346 A C -1.410 176.226 177.584 0.087 0.000 1.059 346 A CA -0.341 51.765 52.037 0.116 0.000 0.698 346 A CB 1.025 20.068 19.000 0.072 0.000 1.289 346 A HN 0.902 nan 8.150 nan 0.000 0.404 347 I N 1.978 122.544 120.570 -0.006 0.000 2.404 347 I HA 0.622 4.792 4.170 -0.000 0.000 0.293 347 I C -1.319 174.681 176.117 -0.196 0.000 0.992 347 I CA -0.808 60.400 61.300 -0.152 0.000 1.149 347 I CB 1.715 39.652 38.000 -0.106 0.000 1.315 347 I HN 0.368 nan 8.210 nan 0.000 0.446 348 V N 7.218 126.911 119.914 -0.367 0.000 2.483 348 V HA 0.267 4.387 4.120 -0.000 0.000 0.297 348 V C -0.161 175.811 176.094 -0.202 0.000 1.027 348 V CA -0.679 61.440 62.300 -0.301 0.000 0.855 348 V CB 1.693 33.261 31.823 -0.426 0.000 0.995 348 V HN 0.697 nan 8.190 nan 0.000 0.424 349 E N 3.630 123.779 120.200 -0.085 0.000 2.180 349 E HA 0.146 4.496 4.350 -0.000 0.000 0.283 349 E C -0.578 176.033 176.600 0.019 0.000 1.061 349 E CA -0.502 55.874 56.400 -0.040 0.000 0.861 349 E CB 0.885 30.552 29.700 -0.056 0.000 1.056 349 E HN 0.733 nan 8.360 nan 0.000 0.407 350 D N 3.122 123.565 120.400 0.073 0.000 2.368 350 D HA -0.019 4.621 4.640 -0.000 0.000 0.240 350 D C -0.353 175.917 176.300 -0.050 0.000 1.169 350 D CA 0.350 54.413 54.000 0.104 0.000 0.906 350 D CB 0.711 41.611 40.800 0.167 0.000 1.187 350 D HN 0.570 nan 8.370 nan 0.000 0.435 351 D N 1.357 121.734 120.400 -0.039 0.000 3.486 351 D HA 0.322 4.962 4.640 -0.000 0.000 0.294 351 D C 0.405 176.636 176.300 -0.115 0.000 1.593 351 D CA -0.016 53.892 54.000 -0.153 0.000 0.776 351 D CB -0.560 40.137 40.800 -0.170 0.000 1.353 351 D HN 0.657 nan 8.370 nan 0.000 0.608 352 G N 0.134 108.935 108.800 0.001 0.000 2.434 352 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.671 352 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.671 352 G C 0.397 175.385 174.900 0.147 0.000 1.280 352 G CA -0.398 44.734 45.100 0.053 0.000 0.975 352 G HN 0.142 nan 8.290 nan 0.000 0.510 353 L N 0.206 121.491 121.223 0.104 0.000 2.275 353 L HA -0.083 4.257 4.340 -0.000 0.000 0.215 353 L C 2.883 179.827 176.870 0.124 0.000 1.119 353 L CA 1.858 56.741 54.840 0.072 0.000 0.790 353 L CB -0.395 41.697 42.059 0.055 0.000 0.919 353 L HN 0.648 nan 8.230 nan 0.000 0.443 354 Q N -0.298 119.591 119.800 0.148 0.000 2.364 354 Q HA -0.123 4.217 4.340 -0.000 0.000 0.207 354 Q C 2.289 178.441 176.000 0.253 0.000 0.970 354 Q CA 1.263 57.206 55.803 0.233 0.000 0.888 354 Q CB -0.386 28.410 28.738 0.097 0.000 0.951 354 Q HN 0.547 nan 8.270 nan 0.000 0.469 355 S N 0.068 115.870 115.700 0.171 0.000 2.465 355 S HA -0.123 4.347 4.470 -0.000 0.000 0.241 355 S C 2.022 176.746 174.600 0.206 0.000 1.000 355 S CA 0.725 59.039 58.200 0.191 0.000 0.964 355 S CB -0.311 63.029 63.200 0.233 0.000 0.763 355 S HN 0.421 nan 8.310 nan 0.000 0.512 356 A N 0.733 123.629 122.820 0.126 0.000 2.019 356 A HA 0.126 4.446 4.320 -0.000 0.000 0.219 356 A C 1.745 179.266 177.584 -0.105 0.000 1.164 356 A CA 1.217 53.241 52.037 -0.022 0.000 0.644 356 A CB -0.836 18.050 19.000 -0.189 0.000 0.805 356 A HN 0.597 nan 8.150 nan 0.000 0.449 357 F N -0.025 119.962 119.950 0.061 0.000 2.317 357 F HA -0.022 4.505 4.527 -0.000 0.000 0.293 357 F C 2.667 178.514 175.800 0.080 0.000 1.085 357 F CA 1.472 59.492 58.000 0.033 0.000 1.390 357 F CB -0.938 38.042 39.000 -0.034 0.000 1.077 357 F HN 0.091 nan 8.300 nan 0.000 0.517 358 T N 0.491 115.193 114.554 0.246 0.000 2.635 358 T HA -0.311 4.039 4.350 -0.000 0.000 0.267 358 T C 2.326 177.145 174.700 0.198 0.000 1.040 358 T CA 1.595 63.800 62.100 0.175 0.000 1.156 358 T CB -0.886 68.051 68.868 0.114 0.000 0.863 358 T HN 0.293 nan 8.240 nan 0.000 0.430 359 A N 1.784 124.710 122.820 0.178 0.000 1.859 359 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 359 A C 2.718 180.448 177.584 0.243 0.000 1.198 359 A CA 2.421 54.558 52.037 0.166 0.000 0.629 359 A CB -1.392 17.753 19.000 0.241 0.000 0.830 359 A HN 0.570 nan 8.150 nan 0.000 0.446 360 A N -1.220 121.758 122.820 0.264 0.000 1.902 360 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 360 A C 2.020 179.884 177.584 0.467 0.000 1.181 360 A CA 2.125 54.422 52.037 0.434 0.000 0.623 360 A CB -0.989 18.153 19.000 0.237 0.000 0.818 360 A HN 0.870 nan 8.150 nan 0.000 0.443 361 H N -0.437 118.778 119.070 0.243 0.000 2.319 361 H HA -0.170 4.386 4.556 -0.000 0.000 0.299 361 H C 2.216 177.736 175.328 0.319 0.000 1.092 361 H CA 2.148 58.338 56.048 0.237 0.000 1.302 361 H CB -0.013 29.854 29.762 0.175 0.000 1.373 361 H HN 0.399 nan 8.280 nan 0.000 0.497 362 Q N 0.676 120.716 119.800 0.401 0.000 2.030 362 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 362 Q C 2.779 178.947 176.000 0.281 0.000 0.986 362 Q CA 1.511 57.508 55.803 0.324 0.000 0.843 362 Q CB -0.770 28.099 28.738 0.218 0.000 0.904 362 Q HN 0.533 nan 8.270 nan 0.000 0.420 363 L N 0.279 121.688 121.223 0.310 0.000 2.021 363 L HA -0.221 4.119 4.340 -0.000 0.000 0.215 363 L C 2.391 179.589 176.870 0.547 0.000 1.074 363 L CA 1.569 56.627 54.840 0.365 0.000 0.760 363 L CB -1.023 41.241 42.059 0.342 0.000 0.889 363 L HN 0.372 nan 8.230 nan 0.000 0.433 364 G N -1.939 107.240 108.800 0.633 0.000 2.485 364 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.221 364 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.221 364 G C 1.368 176.359 174.900 0.152 0.000 1.115 364 G CA 0.584 45.959 45.100 0.457 0.000 0.751 364 G HN 0.423 nan 8.290 nan 0.000 0.567 365 H N -0.242 118.869 119.070 0.068 0.000 2.395 365 H HA 0.026 4.582 4.556 -0.000 0.000 0.299 365 H C 2.787 178.076 175.328 -0.064 0.000 1.070 365 H CA 1.147 57.155 56.048 -0.067 0.000 1.356 365 H CB -0.060 29.637 29.762 -0.109 0.000 1.401 365 H HN 0.216 nan 8.280 nan 0.000 0.524 366 V N 0.613 120.598 119.914 0.118 0.000 2.626 366 V HA -0.204 3.916 4.120 -0.000 0.000 0.252 366 V C 1.250 177.201 176.094 -0.239 0.000 1.067 366 V CA 1.163 63.422 62.300 -0.067 0.000 1.081 366 V CB -0.694 31.066 31.823 -0.105 0.000 0.686 366 V HN 0.174 nan 8.190 nan 0.000 0.468 367 F N 0.916 120.819 119.950 -0.078 0.000 2.757 367 F HA 0.252 4.779 4.527 -0.000 0.000 0.292 367 F C 1.336 176.778 175.800 -0.597 0.000 1.204 367 F CA 0.370 58.262 58.000 -0.180 0.000 1.417 367 F CB -1.140 37.878 39.000 0.031 0.000 1.001 367 F HN 0.249 nan 8.300 nan 0.000 0.508 368 N N -0.147 118.197 118.700 -0.594 0.000 2.863 368 N HA -0.261 4.479 4.740 -0.000 0.000 0.245 368 N C 0.022 175.451 175.510 -0.135 0.000 1.001 368 N CA 0.612 53.312 53.050 -0.584 0.000 0.901 368 N CB -1.154 36.584 38.487 -1.248 0.000 1.124 368 N HN 0.338 nan 8.380 nan 0.000 0.582 369 M N 0.610 120.138 119.600 -0.120 0.000 2.243 369 M HA 0.257 4.737 4.480 -0.000 0.000 0.341 369 M C 0.664 176.755 176.300 -0.349 0.000 1.130 369 M CA 0.172 55.347 55.300 -0.207 0.000 1.162 369 M CB 0.599 33.065 32.600 -0.225 0.000 1.497 369 M HN 0.100 nan 8.290 nan 0.000 0.456 370 L N 0.400 121.299 121.223 -0.540 0.000 2.421 370 L HA 0.462 4.802 4.340 -0.000 0.000 0.267 370 L C -0.259 176.386 176.870 -0.374 0.000 1.036 370 L CA -1.066 53.501 54.840 -0.455 0.000 0.829 370 L CB 1.141 42.912 42.059 -0.480 0.000 1.437 370 L HN 0.615 nan 8.230 nan 0.000 0.488 371 H N -0.555 118.448 119.070 -0.113 0.000 2.615 371 H HA 0.015 4.571 4.556 -0.000 0.000 0.363 371 H C -0.153 175.124 175.328 -0.084 0.000 1.148 371 H CA -0.625 55.395 56.048 -0.046 0.000 1.401 371 H CB 1.178 30.974 29.762 0.058 0.000 1.461 371 H HN 0.484 nan 8.280 nan 0.000 0.588 372 D N 0.704 121.165 120.400 0.102 0.000 2.310 372 D HA -0.140 4.500 4.640 -0.000 0.000 0.212 372 D C 1.309 177.623 176.300 0.023 0.000 0.965 372 D CA 0.865 54.880 54.000 0.025 0.000 0.879 372 D CB 0.047 40.874 40.800 0.044 0.000 0.921 372 D HN 0.614 nan 8.370 nan 0.000 0.510 373 N N -0.281 118.446 118.700 0.044 0.000 2.230 373 N HA -0.055 4.685 4.740 -0.000 0.000 0.202 373 N C 0.329 175.861 175.510 0.037 0.000 1.119 373 N CA -0.117 52.951 53.050 0.030 0.000 0.851 373 N CB 0.247 38.744 38.487 0.016 0.000 0.990 373 N HN -0.226 nan 8.380 nan 0.000 0.497 374 S N 0.659 116.385 115.700 0.043 0.000 2.589 374 S HA 0.081 4.550 4.470 -0.000 0.000 0.265 374 S C 1.222 175.828 174.600 0.010 0.000 1.342 374 S CA -0.413 57.803 58.200 0.027 0.000 1.005 374 S CB 1.229 64.426 63.200 -0.005 0.000 0.909 374 S HN 0.398 nan 8.310 nan 0.000 0.555 375 K N 2.189 122.601 120.400 0.020 0.000 2.002 375 K HA -0.009 4.311 4.320 -0.000 0.000 0.209 375 K C -1.044 175.578 176.600 0.038 0.000 1.048 375 K CA 1.603 57.907 56.287 0.028 0.000 0.930 375 K CB -1.087 31.433 32.500 0.033 0.000 0.714 375 K HN 0.453 nan 8.250 nan 0.000 0.438 376 P HA -0.093 nan 4.420 nan 0.000 0.226 376 P C 0.550 177.907 177.300 0.096 0.000 1.146 376 P CA 0.904 64.074 63.100 0.116 0.000 0.773 376 P CB 0.075 31.918 31.700 0.238 0.000 0.772 377 c N -1.602 117.002 118.600 0.007 0.000 2.865 377 c HA 0.175 4.745 4.570 -0.000 0.000 0.280 377 c C 2.295 176.387 174.090 0.004 0.000 1.255 377 c CA -0.308 56.007 56.329 -0.022 0.000 1.705 377 c CB -1.143 41.297 42.510 -0.118 0.000 2.080 377 c HN 0.265 nan 8.230 nan 0.000 0.591 378 I N 1.046 121.625 120.570 0.014 0.000 3.001 378 I HA -0.014 4.156 4.170 -0.000 0.000 0.268 378 I C 2.170 178.302 176.117 0.024 0.000 1.267 378 I CA 1.413 62.723 61.300 0.017 0.000 1.472 378 I CB -0.619 37.392 38.000 0.018 0.000 1.089 378 I HN 0.272 nan 8.210 nan 0.000 0.468 379 S N 1.842 117.561 115.700 0.033 0.000 2.395 379 S HA 0.054 4.524 4.470 -0.000 0.000 0.225 379 S C 1.880 176.501 174.600 0.034 0.000 1.027 379 S CA 0.526 58.747 58.200 0.035 0.000 0.965 379 S CB -0.607 62.620 63.200 0.044 0.000 0.812 379 S HN 0.544 nan 8.310 nan 0.000 0.482 380 L N 1.149 122.396 121.223 0.040 0.000 2.168 380 L HA 0.164 4.504 4.340 -0.000 0.000 0.203 380 L C 2.128 179.008 176.870 0.016 0.000 1.078 380 L CA 0.654 55.516 54.840 0.036 0.000 0.780 380 L CB -0.556 41.539 42.059 0.059 0.000 0.939 380 L HN 0.232 nan 8.230 nan 0.000 0.451 381 N N 0.345 119.048 118.700 0.005 0.000 2.396 381 N HA 0.016 4.756 4.740 -0.000 0.000 0.180 381 N C 1.031 176.548 175.510 0.012 0.000 1.028 381 N CA 0.955 54.000 53.050 -0.008 0.000 0.893 381 N CB -0.120 38.356 38.487 -0.018 0.000 0.967 381 N HN 0.376 nan 8.380 nan 0.000 0.440 382 G N 0.822 109.632 108.800 0.017 0.000 2.741 382 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.222 382 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.222 382 G C -2.209 172.705 174.900 0.022 0.000 1.364 382 G CA -0.421 44.692 45.100 0.021 0.000 0.866 382 G HN 0.253 nan 8.290 nan 0.000 0.555 389 H N 0.655 119.598 119.070 -0.212 0.000 2.508 389 H HA 0.320 4.876 4.556 -0.000 0.000 0.358 389 H C 1.492 176.710 175.328 -0.183 0.000 1.212 389 H CA -0.093 55.845 56.048 -0.184 0.000 1.356 389 H CB 1.681 31.390 29.762 -0.089 0.000 1.525 389 H HN -0.160 nan 8.280 nan 0.000 0.578 390 V N 0.591 120.431 119.914 -0.122 0.000 2.380 390 V HA -0.221 3.899 4.120 -0.000 0.000 0.251 390 V C 1.434 177.613 176.094 0.141 0.000 1.063 390 V CA 1.518 63.733 62.300 -0.142 0.000 1.055 390 V CB -0.357 31.096 31.823 -0.616 0.000 0.657 390 V HN 0.703 nan 8.190 nan 0.000 0.455 391 M N 0.341 120.041 119.600 0.168 0.000 2.854 391 M HA 0.363 4.842 4.480 -0.000 0.000 0.251 391 M C 0.451 176.895 176.300 0.240 0.000 1.301 391 M CA -0.469 54.988 55.300 0.262 0.000 1.059 391 M CB -0.871 31.783 32.600 0.089 0.000 1.419 391 M HN 0.294 nan 8.290 nan 0.000 0.467 392 A N 1.676 124.572 122.820 0.128 0.000 2.363 392 A HA 0.527 4.847 4.320 -0.000 0.000 0.270 392 A C -1.179 176.331 177.584 -0.124 0.000 1.121 392 A CA -1.069 50.964 52.037 -0.007 0.000 0.800 392 A CB 0.232 19.183 19.000 -0.082 0.000 1.052 392 A HN 0.240 nan 8.150 nan 0.000 0.493 393 P HA -0.095 nan 4.420 nan 0.000 0.215 393 P C 0.540 177.643 177.300 -0.327 0.000 1.153 393 P CA 1.656 64.455 63.100 -0.501 0.000 0.853 393 P CB -0.524 30.949 31.700 -0.378 0.000 0.788 394 V N -2.665 117.118 119.914 -0.220 0.000 2.350 394 V HA 0.459 4.579 4.120 -0.000 0.000 0.276 394 V C 0.234 176.217 176.094 -0.185 0.000 1.028 394 V CA -1.380 60.812 62.300 -0.180 0.000 0.860 394 V CB 0.566 32.312 31.823 -0.128 0.000 0.990 394 V HN -0.177 nan 8.190 nan 0.000 0.453 395 M N 5.665 125.147 119.600 -0.197 0.000 2.356 395 M HA 0.554 5.034 4.480 -0.000 0.000 0.348 395 M C 0.266 176.461 176.300 -0.175 0.000 1.595 395 M CA 0.806 55.987 55.300 -0.198 0.000 1.095 395 M CB -0.210 32.288 32.600 -0.170 0.000 1.963 395 M HN 1.111 nan 8.290 nan 0.000 0.459 396 A N 3.476 126.165 122.820 -0.219 0.000 3.184 396 A HA 0.639 4.959 4.320 -0.000 0.000 0.206 396 A C -0.921 176.505 177.584 -0.262 0.000 1.262 396 A CA -0.415 51.502 52.037 -0.200 0.000 0.891 396 A CB 0.073 18.946 19.000 -0.211 0.000 1.526 396 A HN 0.907 nan 8.150 nan 0.000 0.508 397 H N -0.838 118.093 119.070 -0.233 0.000 2.886 397 H HA 0.476 5.032 4.556 -0.000 0.000 0.329 397 H C -0.793 174.342 175.328 -0.322 0.000 1.044 397 H CA -0.219 55.659 56.048 -0.283 0.000 1.456 397 H CB 0.200 29.841 29.762 -0.201 0.000 1.464 397 H HN 0.217 nan 8.280 nan 0.000 0.573 398 V N 4.132 123.760 119.914 -0.477 0.000 2.427 398 V HA 0.053 4.173 4.120 -0.000 0.000 0.286 398 V C 0.244 176.223 176.094 -0.191 0.000 1.034 398 V CA -0.820 61.233 62.300 -0.411 0.000 0.893 398 V CB 1.402 33.051 31.823 -0.290 0.000 0.982 398 V HN 0.941 nan 8.190 nan 0.000 0.452 399 D N 7.598 127.884 120.400 -0.191 0.000 2.342 399 D HA 0.138 4.778 4.640 -0.000 0.000 0.260 399 D C -1.337 174.886 176.300 -0.129 0.000 1.278 399 D CA -1.796 52.149 54.000 -0.091 0.000 0.910 399 D CB 1.784 42.512 40.800 -0.119 0.000 1.079 399 D HN 0.259 nan 8.370 nan 0.000 0.496 400 P HA -0.066 nan 4.420 nan 0.000 0.229 400 P C 0.808 177.998 177.300 -0.183 0.000 1.160 400 P CA 0.457 63.492 63.100 -0.108 0.000 0.777 400 P CB 0.554 32.254 31.700 0.000 0.000 0.814 401 E N 0.026 120.172 120.200 -0.091 0.000 2.418 401 E HA -0.077 4.273 4.350 -0.000 0.000 0.197 401 E C 0.723 177.297 176.600 -0.044 0.000 1.026 401 E CA 0.712 57.103 56.400 -0.015 0.000 0.862 401 E CB 0.103 29.828 29.700 0.042 0.000 0.799 401 E HN 0.425 nan 8.360 nan 0.000 0.518 402 E N -0.419 119.681 120.200 -0.166 0.000 3.364 402 E HA 0.065 4.415 4.350 -0.000 0.000 0.305 402 E C -2.182 174.384 176.600 -0.058 0.000 1.141 402 E CA -0.951 55.421 56.400 -0.046 0.000 1.079 402 E CB 0.841 30.623 29.700 0.137 0.000 1.343 402 E HN -0.110 nan 8.360 nan 0.000 0.391 403 P HA -0.149 nan 4.420 nan 0.000 0.215 403 P C 0.057 177.173 177.300 -0.306 0.000 1.157 403 P CA 1.315 64.180 63.100 -0.392 0.000 0.874 403 P CB 0.055 31.352 31.700 -0.672 0.000 0.790 404 W N 0.391 121.723 121.300 0.053 0.000 2.497 404 W HA 0.443 5.103 4.660 -0.000 0.000 0.359 404 W C 0.548 176.975 176.519 -0.154 0.000 1.131 404 W CA -0.605 56.726 57.345 -0.023 0.000 1.280 404 W CB 0.226 29.625 29.460 -0.101 0.000 1.319 404 W HN -0.210 nan 8.180 nan 0.000 0.626 405 S N -0.036 115.617 115.700 -0.078 0.000 2.593 405 S HA 0.410 4.880 4.470 -0.000 0.000 0.297 405 S C -2.105 172.419 174.600 -0.127 0.000 1.112 405 S CA -1.381 56.575 58.200 -0.408 0.000 1.043 405 S CB 1.859 64.742 63.200 -0.528 0.000 1.054 405 S HN 0.202 nan 8.310 nan 0.000 0.516 406 P HA -0.194 nan 4.420 nan 0.000 0.219 406 P C 1.616 178.921 177.300 0.009 0.000 1.153 406 P CA 1.716 64.799 63.100 -0.029 0.000 0.865 406 P CB -0.337 31.350 31.700 -0.022 0.000 0.788 407 c N -3.809 114.794 118.600 0.004 0.000 2.519 407 c HA 0.130 4.699 4.570 -0.000 0.000 0.281 407 c C 2.628 176.768 174.090 0.085 0.000 1.331 407 c CA 0.594 56.973 56.329 0.084 0.000 1.725 407 c CB -1.278 41.263 42.510 0.052 0.000 2.079 407 c HN 0.120 nan 8.230 nan 0.000 0.496 408 S N 2.526 118.209 115.700 -0.029 0.000 2.387 408 S HA -0.127 4.343 4.470 -0.000 0.000 0.230 408 S C 2.224 176.796 174.600 -0.047 0.000 1.035 408 S CA 1.915 60.091 58.200 -0.039 0.000 1.014 408 S CB -0.713 62.524 63.200 0.062 0.000 0.836 408 S HN 0.951 nan 8.310 nan 0.000 0.466 409 A N 1.431 124.232 122.820 -0.032 0.000 1.929 409 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 409 A C 2.143 179.724 177.584 -0.005 0.000 1.176 409 A CA 1.180 53.174 52.037 -0.071 0.000 0.628 409 A CB -0.420 18.557 19.000 -0.038 0.000 0.816 409 A HN 0.403 nan 8.150 nan 0.000 0.444 410 R N -2.002 118.543 120.500 0.074 0.000 2.119 410 R HA -0.004 4.336 4.340 -0.000 0.000 0.222 410 R C 1.566 177.923 176.300 0.095 0.000 1.088 410 R CA 0.913 57.060 56.100 0.079 0.000 0.984 410 R CB -0.251 30.103 30.300 0.091 0.000 0.884 410 R HN 0.454 nan 8.270 nan 0.000 0.447 411 F N 0.523 120.448 119.950 -0.042 0.000 2.234 411 F HA -0.114 4.412 4.527 -0.000 0.000 0.299 411 F C 2.122 177.920 175.800 -0.003 0.000 1.087 411 F CA 1.038 59.016 58.000 -0.037 0.000 1.340 411 F CB -0.114 38.838 39.000 -0.080 0.000 1.031 411 F HN 0.031 nan 8.300 nan 0.000 0.500 412 I N -1.223 119.424 120.570 0.129 0.000 2.480 412 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 412 I C 2.165 178.357 176.117 0.126 0.000 1.124 412 I CA 1.081 62.450 61.300 0.115 0.000 1.444 412 I CB -0.355 37.597 38.000 -0.080 0.000 1.098 412 I HN 0.001 nan 8.210 nan 0.000 0.428 413 T N 0.922 115.505 114.554 0.048 0.000 2.607 413 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 413 T C 1.424 176.164 174.700 0.066 0.000 1.049 413 T CA 2.132 64.254 62.100 0.035 0.000 1.162 413 T CB -0.393 68.477 68.868 0.004 0.000 0.863 413 T HN 0.385 nan 8.240 nan 0.000 0.424 414 D N 0.148 120.580 120.400 0.053 0.000 2.117 414 D HA -0.028 4.612 4.640 -0.000 0.000 0.197 414 D C 1.667 178.063 176.300 0.160 0.000 0.987 414 D CA 0.652 54.683 54.000 0.052 0.000 0.829 414 D CB -0.523 40.250 40.800 -0.046 0.000 0.961 414 D HN 0.376 nan 8.370 nan 0.000 0.460 415 F N 0.772 120.737 119.950 0.026 0.000 2.046 415 F HA -0.213 4.314 4.527 -0.000 0.000 0.297 415 F C 2.102 178.033 175.800 0.218 0.000 1.123 415 F CA 1.195 59.252 58.000 0.095 0.000 1.199 415 F CB 0.003 39.049 39.000 0.076 0.000 0.972 415 F HN -0.082 nan 8.300 nan 0.000 0.474 416 L N -0.320 121.016 121.223 0.189 0.000 2.072 416 L HA -0.205 4.135 4.340 -0.000 0.000 0.205 416 L C 1.944 178.832 176.870 0.030 0.000 1.079 416 L CA 1.190 56.074 54.840 0.072 0.000 0.752 416 L CB -0.782 41.347 42.059 0.117 0.000 0.906 416 L HN 0.051 nan 8.230 nan 0.000 0.436 417 D N 0.064 120.492 120.400 0.047 0.000 2.221 417 D HA -0.149 4.491 4.640 -0.000 0.000 0.204 417 D C 1.419 177.722 176.300 0.005 0.000 0.982 417 D CA 0.988 54.999 54.000 0.019 0.000 0.857 417 D CB -0.215 40.597 40.800 0.020 0.000 0.934 417 D HN 0.206 nan 8.370 nan 0.000 0.475 418 N N -0.574 118.144 118.700 0.030 0.000 2.313 418 N HA 0.169 4.909 4.740 -0.000 0.000 0.207 418 N C 0.964 176.384 175.510 -0.150 0.000 1.141 418 N CA 0.615 53.665 53.050 -0.000 0.000 0.830 418 N CB 0.997 39.556 38.487 0.119 0.000 1.008 418 N HN 0.182 nan 8.380 nan 0.000 0.481 419 G N 0.094 108.810 108.800 -0.139 0.000 2.141 419 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.242 419 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.242 419 G C 0.517 175.261 174.900 -0.259 0.000 0.982 419 G CA 0.008 44.992 45.100 -0.194 0.000 0.662 419 G HN 0.421 nan 8.290 nan 0.000 0.527 420 Y N 0.192 120.286 120.300 -0.345 0.000 2.519 420 Y HA 0.317 4.867 4.550 -0.000 0.000 0.287 420 Y C 2.486 178.095 175.900 -0.484 0.000 1.128 420 Y CA 1.093 58.858 58.100 -0.558 0.000 1.282 420 Y CB 0.512 38.078 38.460 -1.491 0.000 1.027 420 Y HN 0.334 nan 8.280 nan 0.000 0.551 421 G N -0.538 108.144 108.800 -0.197 0.000 3.949 421 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.295 421 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.295 421 G C 0.898 175.741 174.900 -0.096 0.000 1.286 421 G CA -0.194 44.844 45.100 -0.104 0.000 1.171 421 G HN 0.571 nan 8.290 nan 0.000 0.586 422 H N -1.584 117.445 119.070 -0.069 0.000 2.491 422 H HA -0.116 4.440 4.556 -0.000 0.000 0.290 422 H C 1.953 177.268 175.328 -0.022 0.000 1.050 422 H CA 1.273 57.285 56.048 -0.060 0.000 1.309 422 H CB -0.605 29.097 29.762 -0.099 0.000 1.392 422 H HN 0.424 nan 8.280 nan 0.000 0.554 423 c N 0.137 118.520 118.600 -0.361 0.000 2.697 423 c HA 0.396 4.966 4.570 -0.000 0.000 0.267 423 c C 1.804 175.880 174.090 -0.023 0.000 1.278 423 c CA -0.698 55.536 56.329 -0.159 0.000 1.708 423 c CB -1.325 41.033 42.510 -0.252 0.000 1.860 423 c HN 0.406 nan 8.230 nan 0.000 0.589 424 L N 0.299 121.523 121.223 0.001 0.000 2.685 424 L HA 0.331 4.671 4.340 -0.000 0.000 0.233 424 L C 1.383 178.332 176.870 0.131 0.000 1.173 424 L CA 0.247 55.139 54.840 0.087 0.000 0.961 424 L CB -0.149 41.969 42.059 0.100 0.000 1.217 424 L HN 0.317 nan 8.230 nan 0.000 0.478 425 L N -0.163 121.130 121.223 0.117 0.000 2.808 425 L HA 0.173 4.513 4.340 -0.000 0.000 0.246 425 L C 0.302 177.281 176.870 0.181 0.000 1.153 425 L CA -0.115 54.808 54.840 0.139 0.000 0.956 425 L CB 0.196 42.303 42.059 0.080 0.000 1.270 425 L HN 0.296 nan 8.230 nan 0.000 0.528 426 D N 0.105 120.604 120.400 0.166 0.000 2.181 426 D HA 0.142 4.782 4.640 -0.000 0.000 0.248 426 D C -0.490 175.846 176.300 0.060 0.000 1.020 426 D CA -0.644 53.418 54.000 0.104 0.000 0.891 426 D CB 2.103 42.927 40.800 0.041 0.000 1.187 426 D HN -0.139 nan 8.370 nan 0.000 0.443 427 K N 1.319 121.668 120.400 -0.086 0.000 2.270 427 K HA 0.227 4.547 4.320 -0.000 0.000 0.276 427 K C -2.156 174.292 176.600 -0.253 0.000 1.023 427 K CA -1.350 54.708 56.287 -0.381 0.000 0.955 427 K CB 0.711 33.015 32.500 -0.326 0.000 0.975 427 K HN 0.354 nan 8.250 nan 0.000 0.471 428 P HA 0.097 nan 4.420 nan 0.000 0.279 428 P C -0.354 176.885 177.300 -0.102 0.000 1.239 428 P CA -0.123 62.896 63.100 -0.135 0.000 0.789 428 P CB 1.543 33.176 31.700 -0.112 0.000 0.933 429 E N 2.930 123.104 120.200 -0.043 0.000 2.016 429 E HA 0.026 4.376 4.350 -0.000 0.000 0.190 429 E C 0.595 177.183 176.600 -0.021 0.000 0.985 429 E CA 1.347 57.729 56.400 -0.030 0.000 0.802 429 E CB -0.300 29.396 29.700 -0.007 0.000 0.762 429 E HN 0.562 nan 8.360 nan 0.000 0.448 430 A N 1.087 123.905 122.820 -0.003 0.000 3.216 430 A HA 0.359 4.679 4.320 -0.000 0.000 0.321 430 A C -2.532 175.063 177.584 0.019 0.000 1.042 430 A CA -1.155 50.886 52.037 0.007 0.000 0.838 430 A CB 0.105 19.113 19.000 0.013 0.000 1.136 430 A HN 0.085 nan 8.150 nan 0.000 0.483 431 P HA 0.369 nan 4.420 nan 0.000 0.275 431 P C 0.005 177.333 177.300 0.047 0.000 1.228 431 P CA -0.229 62.888 63.100 0.029 0.000 0.786 431 P CB 0.958 32.670 31.700 0.020 0.000 0.927 432 L N 1.875 123.127 121.223 0.048 0.000 2.483 432 L HA 0.064 4.404 4.340 -0.000 0.000 0.275 432 L C 1.411 178.333 176.870 0.086 0.000 1.220 432 L CA -0.034 54.844 54.840 0.063 0.000 0.833 432 L CB -0.090 41.995 42.059 0.044 0.000 1.102 432 L HN 0.526 nan 8.230 nan 0.000 0.490 433 H N 4.171 123.247 119.070 0.010 0.000 2.652 433 H HA 0.294 4.850 4.556 -0.000 0.000 0.298 433 H C -0.760 174.573 175.328 0.008 0.000 1.076 433 H CA -0.720 55.333 56.048 0.010 0.000 1.360 433 H CB 0.723 30.488 29.762 0.006 0.000 1.421 433 H HN 0.383 nan 8.280 nan 0.000 0.464 434 L N 7.376 128.367 121.223 -0.386 0.000 2.371 434 L HA 0.239 4.579 4.340 -0.000 0.000 0.272 434 L C -1.906 174.751 176.870 -0.355 0.000 1.124 434 L CA -1.940 52.740 54.840 -0.266 0.000 0.816 434 L CB 0.842 42.801 42.059 -0.166 0.000 1.129 434 L HN 0.532 nan 8.230 nan 0.000 0.448 435 P HA -0.026 nan 4.420 nan 0.000 0.268 435 P C 0.452 177.699 177.300 -0.089 0.000 1.205 435 P CA -0.231 62.833 63.100 -0.061 0.000 0.771 435 P CB 0.704 32.398 31.700 -0.010 0.000 0.858 436 V N -0.829 119.051 119.914 -0.057 0.000 3.542 436 V HA 0.131 4.251 4.120 -0.000 0.000 0.296 436 V C 0.454 176.457 176.094 -0.152 0.000 1.364 436 V CA 0.099 62.341 62.300 -0.095 0.000 1.118 436 V CB -1.133 30.657 31.823 -0.055 0.000 0.972 436 V HN 0.541 nan 8.190 nan 0.000 0.430 437 T N -1.437 113.060 114.554 -0.094 0.000 2.882 437 T HA 0.609 4.959 4.350 -0.000 0.000 0.287 437 T C -0.287 174.381 174.700 -0.054 0.000 0.992 437 T CA -0.492 61.555 62.100 -0.089 0.000 1.076 437 T CB 1.067 69.938 68.868 0.005 0.000 0.961 437 T HN 0.171 nan 8.240 nan 0.000 0.490 438 F N 3.272 123.255 119.950 0.054 0.000 2.629 438 F HA 0.144 4.671 4.527 -0.000 0.000 0.377 438 F C -0.707 175.145 175.800 0.087 0.000 1.101 438 F CA -1.769 56.272 58.000 0.067 0.000 1.301 438 F CB 0.689 39.731 39.000 0.070 0.000 1.062 438 F HN 0.501 nan 8.300 nan 0.000 0.583 439 P HA -0.016 nan 4.420 nan 0.000 0.236 439 P C 1.110 178.589 177.300 0.299 0.000 1.177 439 P CA 0.924 64.189 63.100 0.275 0.000 0.773 439 P CB 0.134 31.962 31.700 0.212 0.000 0.878 440 G N -0.313 108.641 108.800 0.257 0.000 3.088 440 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.217 440 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.217 440 G C 1.543 176.547 174.900 0.174 0.000 1.159 440 G CA 0.155 45.375 45.100 0.201 0.000 0.760 440 G HN 0.155 nan 8.290 nan 0.000 0.550 441 K N 0.279 120.797 120.400 0.197 0.000 2.370 441 K HA 0.174 4.494 4.320 -0.000 0.000 0.194 441 K C 1.485 178.139 176.600 0.090 0.000 1.070 441 K CA 0.282 56.659 56.287 0.150 0.000 0.998 441 K CB 0.296 32.917 32.500 0.201 0.000 0.911 441 K HN -0.049 nan 8.250 nan 0.000 0.533 442 D N -0.652 119.807 120.400 0.098 0.000 2.137 442 D HA -0.042 4.598 4.640 -0.000 0.000 0.202 442 D C -0.279 175.867 176.300 -0.256 0.000 0.970 442 D CA 1.137 55.099 54.000 -0.064 0.000 0.837 442 D CB 0.246 41.051 40.800 0.008 0.000 0.981 442 D HN 0.097 nan 8.370 nan 0.000 0.475 443 Y N 0.604 120.954 120.300 0.083 0.000 2.391 443 Y HA 0.252 4.802 4.550 -0.000 0.000 0.341 443 Y C -0.115 175.808 175.900 0.038 0.000 0.965 443 Y CA -1.698 56.441 58.100 0.066 0.000 1.067 443 Y CB 1.269 39.782 38.460 0.088 0.000 1.199 443 Y HN -0.209 nan 8.280 nan 0.000 0.450 444 D N 0.652 121.135 120.400 0.139 0.000 2.383 444 D HA 0.367 5.007 4.640 -0.000 0.000 0.248 444 D C 1.164 177.446 176.300 -0.030 0.000 1.170 444 D CA -0.278 53.751 54.000 0.048 0.000 0.977 444 D CB 1.033 41.848 40.800 0.026 0.000 1.120 444 D HN 0.587 nan 8.370 nan 0.000 0.481 445 A N 0.754 123.450 122.820 -0.206 0.000 1.997 445 A HA -0.270 4.050 4.320 -0.000 0.000 0.221 445 A C 1.654 179.083 177.584 -0.257 0.000 1.172 445 A CA 1.904 53.639 52.037 -0.503 0.000 0.645 445 A CB -0.711 17.501 19.000 -1.313 0.000 0.813 445 A HN 0.651 nan 8.150 nan 0.000 0.454 446 D N -0.864 119.482 120.400 -0.089 0.000 2.149 446 D HA -0.086 4.553 4.640 -0.000 0.000 0.201 446 D C 2.167 178.482 176.300 0.026 0.000 0.972 446 D CA 0.757 54.759 54.000 0.004 0.000 0.835 446 D CB -0.238 40.578 40.800 0.026 0.000 0.966 446 D HN 0.308 nan 8.370 nan 0.000 0.476 447 R N 0.863 121.394 120.500 0.052 0.000 2.075 447 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 447 R C 2.268 178.605 176.300 0.062 0.000 1.126 447 R CA 0.662 56.828 56.100 0.110 0.000 0.963 447 R CB -0.712 29.746 30.300 0.263 0.000 0.858 447 R HN 0.414 nan 8.270 nan 0.000 0.435 448 Q N -0.148 119.667 119.800 0.026 0.000 2.135 448 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 448 Q C 2.339 178.333 176.000 -0.010 0.000 0.981 448 Q CA 1.646 57.437 55.803 -0.021 0.000 0.856 448 Q CB -0.220 28.482 28.738 -0.059 0.000 0.902 448 Q HN 0.305 nan 8.270 nan 0.000 0.425 449 c N 0.384 118.998 118.600 0.022 0.000 2.476 449 c HA -0.099 4.470 4.570 -0.000 0.000 0.278 449 c C 2.552 176.725 174.090 0.139 0.000 1.274 449 c CA 0.426 56.833 56.329 0.130 0.000 1.713 449 c CB -0.728 41.864 42.510 0.137 0.000 2.039 449 c HN 0.538 nan 8.230 nan 0.000 0.484 450 Q N 0.205 120.053 119.800 0.080 0.000 2.152 450 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 450 Q C 2.070 178.108 176.000 0.064 0.000 0.985 450 Q CA 1.467 57.304 55.803 0.057 0.000 0.863 450 Q CB -0.210 28.538 28.738 0.017 0.000 0.904 450 Q HN 0.695 nan 8.270 nan 0.000 0.422 451 L N -0.813 120.424 121.223 0.024 0.000 2.095 451 L HA -0.121 4.219 4.340 -0.000 0.000 0.204 451 L C 2.380 179.211 176.870 -0.066 0.000 1.080 451 L CA 1.122 55.959 54.840 -0.005 0.000 0.759 451 L CB -0.441 41.572 42.059 -0.077 0.000 0.914 451 L HN 0.180 nan 8.230 nan 0.000 0.439 452 T N -0.434 114.034 114.554 -0.143 0.000 2.698 452 T HA -0.081 4.269 4.350 -0.000 0.000 0.260 452 T C 1.309 175.730 174.700 -0.464 0.000 1.044 452 T CA 1.431 63.281 62.100 -0.417 0.000 1.149 452 T CB -0.282 68.154 68.868 -0.720 0.000 0.864 452 T HN 0.119 nan 8.240 nan 0.000 0.419 453 F N 1.163 121.123 119.950 0.016 0.000 2.695 453 F HA 0.489 5.016 4.527 -0.000 0.000 0.303 453 F C 1.499 177.343 175.800 0.074 0.000 1.091 453 F CA 0.031 58.048 58.000 0.028 0.000 1.300 453 F CB 0.213 39.219 39.000 0.009 0.000 1.071 453 F HN 0.429 nan 8.300 nan 0.000 0.578 454 G N 0.558 109.507 108.800 0.250 0.000 2.541 454 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.686 454 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.686 454 G C -2.410 172.528 174.900 0.064 0.000 1.286 454 G CA -0.995 44.222 45.100 0.194 0.000 0.894 454 G HN -0.115 nan 8.290 nan 0.000 0.575 455 P HA 0.045 nan 4.420 nan 0.000 0.222 455 P C 1.041 178.337 177.300 -0.007 0.000 1.147 455 P CA 1.427 64.481 63.100 -0.078 0.000 0.790 455 P CB 0.201 31.822 31.700 -0.131 0.000 0.780 456 D N -1.251 119.172 120.400 0.037 0.000 2.348 456 D HA 0.012 4.652 4.640 -0.000 0.000 0.211 456 D C 0.487 176.832 176.300 0.074 0.000 0.998 456 D CA 0.400 54.444 54.000 0.073 0.000 0.873 456 D CB 0.233 41.103 40.800 0.118 0.000 0.925 456 D HN 0.071 nan 8.370 nan 0.000 0.524 457 S N -0.040 115.704 115.700 0.073 0.000 2.584 457 S HA 0.364 4.834 4.470 -0.000 0.000 0.273 457 S C -0.002 174.623 174.600 0.042 0.000 1.311 457 S CA -0.457 57.776 58.200 0.056 0.000 1.034 457 S CB 0.901 64.175 63.200 0.124 0.000 0.939 457 S HN 0.022 nan 8.310 nan 0.000 0.513 458 R N 1.650 122.159 120.500 0.016 0.000 2.912 458 R HA 0.317 4.657 4.340 -0.000 0.000 0.262 458 R C -0.535 175.796 176.300 0.051 0.000 1.057 458 R CA -0.728 55.389 56.100 0.028 0.000 0.981 458 R CB 0.508 30.810 30.300 0.002 0.000 1.201 458 R HN 0.872 nan 8.270 nan 0.000 0.484 459 H N 0.441 119.470 119.070 -0.069 0.000 2.722 459 H HA 0.169 4.724 4.556 -0.000 0.000 0.328 459 H C -0.655 174.623 175.328 -0.085 0.000 1.067 459 H CA -0.206 55.775 56.048 -0.112 0.000 1.447 459 H CB 0.775 30.422 29.762 -0.191 0.000 1.469 459 H HN 0.405 nan 8.280 nan 0.000 0.544 460 c N 9.376 127.726 118.600 -0.417 0.000 2.125 460 c HA 0.159 4.729 4.570 -0.000 0.000 0.355 460 c C -0.896 172.774 174.090 -0.700 0.000 1.047 460 c CA -1.393 54.686 56.329 -0.417 0.000 1.501 460 c CB -0.277 42.122 42.510 -0.185 0.000 1.783 460 c HN 0.763 nan 8.230 nan 0.000 0.455 461 P HA -0.254 nan 4.420 nan 0.000 0.215 461 P C 1.859 179.126 177.300 -0.054 0.000 1.157 461 P CA 1.779 64.642 63.100 -0.395 0.000 0.874 461 P CB 0.081 31.724 31.700 -0.095 0.000 0.790 462 Q N 0.485 120.220 119.800 -0.109 0.000 2.268 462 Q HA -0.187 4.153 4.340 -0.000 0.000 0.213 462 Q C 0.820 176.771 176.000 -0.082 0.000 0.995 462 Q CA 1.178 56.933 55.803 -0.079 0.000 0.901 462 Q CB -1.814 26.856 28.738 -0.113 0.000 0.921 462 Q HN 0.300 nan 8.270 nan 0.000 0.421 463 L N 4.610 125.748 121.223 -0.142 0.000 2.562 463 L HA 0.129 4.469 4.340 -0.000 0.000 0.271 463 L C -1.881 174.977 176.870 -0.019 0.000 1.167 463 L CA -1.160 53.554 54.840 -0.210 0.000 0.917 463 L CB 0.245 41.946 42.059 -0.596 0.000 1.187 463 L HN 0.156 nan 8.230 nan 0.000 0.482 464 P HA 0.400 nan 4.420 nan 0.000 0.281 464 P C -2.569 174.746 177.300 0.025 0.000 1.249 464 P CA -1.337 61.761 63.100 -0.005 0.000 0.810 464 P CB 0.292 31.973 31.700 -0.031 0.000 1.008 465 P HA 0.463 nan 4.420 nan 0.000 0.280 465 P C -2.540 174.694 177.300 -0.110 0.000 1.272 465 P CA -2.165 60.898 63.100 -0.060 0.000 0.819 465 P CB -0.973 30.672 31.700 -0.091 0.000 1.122 466 P HA 0.047 nan 4.420 nan 0.000 0.272 466 P C -0.152 176.628 177.300 -0.867 0.000 1.223 466 P CA -0.038 62.760 63.100 -0.504 0.000 0.784 466 P CB 0.274 31.725 31.700 -0.416 0.000 0.923 467 c N 0.243 117.708 118.600 -1.891 0.000 5.916 467 c HA -0.193 4.377 4.570 -0.000 0.000 0.291 467 c C 2.371 176.008 174.090 -0.756 0.000 2.102 467 c CA 1.135 56.534 56.329 -1.549 0.000 1.867 467 c CB -2.361 39.704 42.510 -0.741 0.000 2.920 467 c HN 0.717 nan 8.230 nan 0.000 0.448 468 A N -0.105 122.478 122.820 -0.394 0.000 1.872 468 A HA 0.549 4.869 4.320 -0.000 0.000 0.214 468 A C 0.929 178.547 177.584 0.058 0.000 1.187 468 A CA 2.041 54.006 52.037 -0.120 0.000 0.614 468 A CB -0.239 18.718 19.000 -0.073 0.000 0.826 468 A HN 1.977 nan 8.150 nan 0.000 0.442 469 A N -0.930 122.031 122.820 0.234 0.000 2.381 469 A HA 0.592 4.912 4.320 -0.000 0.000 0.299 469 A C -0.808 177.070 177.584 0.490 0.000 1.049 469 A CA -0.549 51.626 52.037 0.229 0.000 0.715 469 A CB 0.685 19.666 19.000 -0.032 0.000 1.222 469 A HN 0.537 nan 8.150 nan 0.000 0.428 470 L N 2.751 124.190 121.223 0.360 0.000 2.530 470 L HA 0.360 4.699 4.340 -0.000 0.000 0.273 470 L C -0.917 175.971 176.870 0.030 0.000 1.141 470 L CA 0.530 55.466 54.840 0.160 0.000 0.905 470 L CB -0.374 41.685 42.059 -0.001 0.000 1.202 470 L HN 0.664 nan 8.230 nan 0.000 0.473 471 W N 4.537 125.896 121.300 0.098 0.000 2.512 471 W HA 0.596 5.256 4.660 -0.000 0.000 0.335 471 W C -0.457 176.045 176.519 -0.028 0.000 1.088 471 W CA -0.275 57.071 57.345 0.001 0.000 1.236 471 W CB 1.475 30.912 29.460 -0.037 0.000 1.307 471 W HN 0.415 nan 8.180 nan 0.000 0.567 472 c N 1.842 120.511 118.600 0.114 0.000 2.783 472 c HA 0.577 5.147 4.570 -0.000 0.000 0.312 472 c C 0.509 174.520 174.090 -0.132 0.000 1.182 472 c CA -1.019 55.304 56.329 -0.011 0.000 1.432 472 c CB 0.847 43.362 42.510 0.008 0.000 1.933 472 c HN 0.714 nan 8.230 nan 0.000 0.473 473 S N 1.722 117.357 115.700 -0.110 0.000 2.617 473 S HA 0.838 5.308 4.470 -0.000 0.000 0.259 473 S C 0.086 174.555 174.600 -0.219 0.000 1.301 473 S CA 0.396 58.499 58.200 -0.160 0.000 0.984 473 S CB 1.085 64.193 63.200 -0.153 0.000 0.954 473 S HN 1.843 nan 8.310 nan 0.000 0.572 474 G N -0.347 108.280 108.800 -0.288 0.000 2.342 474 G HA2 0.457 4.417 3.960 -0.000 0.000 0.297 474 G HA3 0.457 4.417 3.960 -0.000 0.000 0.297 474 G C -1.934 172.718 174.900 -0.413 0.000 1.313 474 G CA -0.938 43.992 45.100 -0.282 0.000 0.830 474 G HN 0.862 nan 8.290 nan 0.000 0.506 475 H N -0.730 118.321 119.070 -0.033 0.000 2.747 475 H HA 0.694 5.250 4.556 -0.000 0.000 0.371 475 H C 0.044 175.359 175.328 -0.022 0.000 1.161 475 H CA -0.491 55.542 56.048 -0.025 0.000 1.167 475 H CB 2.788 32.530 29.762 -0.033 0.000 1.732 475 H HN 0.385 nan 8.280 nan 0.000 0.544 476 L N 1.185 122.464 121.223 0.094 0.000 3.468 476 L HA 0.222 4.562 4.340 -0.000 0.000 0.181 476 L C 0.400 177.238 176.870 -0.054 0.000 1.344 476 L CA 0.310 55.177 54.840 0.044 0.000 1.236 476 L CB 0.068 42.190 42.059 0.105 0.000 1.635 476 L HN 0.388 nan 8.230 nan 0.000 0.759 477 N N 0.228 118.784 118.700 -0.239 0.000 2.380 477 N HA 0.387 5.127 4.740 -0.000 0.000 0.255 477 N C 0.304 175.514 175.510 -0.499 0.000 1.158 477 N CA 0.726 53.554 53.050 -0.369 0.000 0.878 477 N CB 0.887 39.153 38.487 -0.367 0.000 1.138 477 N HN 0.636 nan 8.380 nan 0.000 0.509 478 G N -0.195 108.426 108.800 -0.299 0.000 2.176 478 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.232 478 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.232 478 G C -0.334 174.495 174.900 -0.117 0.000 0.986 478 G CA -0.303 44.690 45.100 -0.179 0.000 0.643 478 G HN 0.580 nan 8.290 nan 0.000 0.522 479 H N 0.791 119.882 119.070 0.035 0.000 2.548 479 H HA 0.648 5.204 4.556 -0.000 0.000 0.331 479 H C 0.773 176.100 175.328 -0.000 0.000 1.093 479 H CA -0.296 55.759 56.048 0.012 0.000 1.367 479 H CB 1.447 31.210 29.762 0.001 0.000 1.455 479 H HN 0.519 nan 8.280 nan 0.000 0.519 480 A N 3.844 126.718 122.820 0.090 0.000 2.425 480 A HA 0.450 4.770 4.320 -0.000 0.000 0.249 480 A C 0.125 177.696 177.584 -0.022 0.000 1.084 480 A CA -0.358 51.667 52.037 -0.019 0.000 0.781 480 A CB -0.292 18.683 19.000 -0.042 0.000 1.019 480 A HN 0.812 nan 8.150 nan 0.000 0.490 481 M N 0.829 120.383 119.600 -0.076 0.000 2.575 481 M HA 0.689 5.169 4.480 -0.000 0.000 0.284 481 M C -1.345 174.907 176.300 -0.080 0.000 1.253 481 M CA -0.456 54.811 55.300 -0.056 0.000 0.861 481 M CB 1.821 34.407 32.600 -0.024 0.000 1.733 481 M HN 0.351 nan 8.290 nan 0.000 0.462 482 c N 2.029 120.615 118.600 -0.024 0.000 2.379 482 c HA 0.740 5.310 4.570 -0.000 0.000 0.323 482 c C -0.499 173.719 174.090 0.214 0.000 1.262 482 c CA -0.490 55.874 56.329 0.060 0.000 1.581 482 c CB 1.451 44.003 42.510 0.070 0.000 2.221 482 c HN 0.907 nan 8.230 nan 0.000 0.497 483 Q N 1.504 121.294 119.800 -0.017 0.000 2.359 483 Q HA 0.882 5.222 4.340 -0.000 0.000 0.275 483 Q C -0.847 174.902 176.000 -0.418 0.000 1.082 483 Q CA -0.397 55.269 55.803 -0.229 0.000 0.849 483 Q CB 2.261 30.682 28.738 -0.529 0.000 1.377 483 Q HN 0.617 nan 8.270 nan 0.000 0.452 484 T N -0.860 113.374 114.554 -0.532 0.000 2.792 484 T HA 0.397 4.747 4.350 -0.000 0.000 0.303 484 T C -1.093 173.445 174.700 -0.270 0.000 1.310 484 T CA -0.638 61.123 62.100 -0.565 0.000 1.007 484 T CB 1.652 69.551 68.868 -1.614 0.000 1.335 484 T HN 0.683 nan 8.240 nan 0.000 0.504 485 K N 0.758 121.031 120.400 -0.212 0.000 2.506 485 K HA 0.208 4.528 4.320 -0.000 0.000 0.204 485 K C -0.404 176.160 176.600 -0.059 0.000 1.045 485 K CA -0.498 55.734 56.287 -0.092 0.000 1.074 485 K CB 0.095 32.554 32.500 -0.067 0.000 0.842 485 K HN 0.688 nan 8.250 nan 0.000 0.514 486 H N 0.432 119.385 119.070 -0.195 0.000 2.604 486 H HA -0.130 4.426 4.556 -0.000 0.000 0.321 486 H C -0.555 174.720 175.328 -0.089 0.000 1.132 486 H CA 1.063 57.023 56.048 -0.146 0.000 1.129 486 H CB -1.916 27.778 29.762 -0.113 0.000 1.526 486 H HN 0.349 nan 8.280 nan 0.000 0.415 487 S N -0.712 114.975 115.700 -0.021 0.000 2.536 487 S HA 0.690 5.160 4.470 -0.000 0.000 0.298 487 S C -2.567 172.054 174.600 0.035 0.000 1.083 487 S CA -1.770 56.417 58.200 -0.023 0.000 0.995 487 S CB 3.476 66.648 63.200 -0.046 0.000 1.058 487 S HN -0.086 nan 8.310 nan 0.000 0.488 488 P HA 0.172 nan 4.420 nan 0.000 0.272 488 P C -0.479 176.996 177.300 0.293 0.000 1.254 488 P CA -0.457 62.710 63.100 0.111 0.000 0.795 488 P CB 0.212 31.909 31.700 -0.004 0.000 1.022 489 W N -0.543 120.750 121.300 -0.011 0.000 2.093 489 W HA 0.441 5.101 4.660 -0.000 0.000 0.352 489 W C 0.513 177.034 176.519 0.003 0.000 1.294 489 W CA -0.872 56.466 57.345 -0.011 0.000 1.290 489 W CB -1.174 28.272 29.460 -0.024 0.000 1.149 489 W HN 0.294 nan 8.180 nan 0.000 0.606 490 A N 2.037 125.008 122.820 0.252 0.000 2.477 490 A HA 0.134 4.454 4.320 -0.000 0.000 0.246 490 A C -0.019 177.659 177.584 0.156 0.000 1.078 490 A CA -0.473 51.681 52.037 0.195 0.000 0.770 490 A CB -0.250 18.858 19.000 0.181 0.000 1.011 490 A HN 0.523 nan 8.150 nan 0.000 0.494 491 D N 1.386 121.860 120.400 0.122 0.000 2.531 491 D HA 0.339 4.979 4.640 -0.000 0.000 0.239 491 D C 1.309 177.560 176.300 -0.082 0.000 1.144 491 D CA 2.111 56.106 54.000 -0.008 0.000 0.869 491 D CB 0.550 41.372 40.800 0.038 0.000 1.160 491 D HN 1.066 nan 8.370 nan 0.000 0.484 492 G N 1.988 110.629 108.800 -0.264 0.000 2.238 492 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 492 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 492 G C 0.521 175.419 174.900 -0.003 0.000 0.996 492 G CA -0.013 44.951 45.100 -0.226 0.000 0.632 492 G HN 0.560 nan 8.290 nan 0.000 0.503 493 T N 5.054 119.652 114.554 0.072 0.000 2.751 493 T HA 0.465 4.815 4.350 -0.000 0.000 0.290 493 T C -1.851 172.944 174.700 0.158 0.000 0.919 493 T CA -0.171 62.021 62.100 0.154 0.000 1.136 493 T CB 1.559 70.586 68.868 0.265 0.000 0.875 493 T HN 0.305 nan 8.240 nan 0.000 0.532 494 P HA 0.105 nan 4.420 nan 0.000 0.269 494 P C 0.270 177.679 177.300 0.183 0.000 1.209 494 P CA -0.357 62.806 63.100 0.107 0.000 0.776 494 P CB 0.625 32.380 31.700 0.092 0.000 0.876 495 c N 1.487 120.150 118.600 0.105 0.000 2.853 495 c HA 0.539 5.108 4.570 -0.000 0.000 0.270 495 c C 1.604 175.746 174.090 0.086 0.000 2.026 495 c CA 0.722 57.127 56.329 0.126 0.000 1.864 495 c CB -0.635 41.836 42.510 -0.065 0.000 1.431 495 c HN 0.559 nan 8.230 nan 0.000 0.769 496 G N 1.109 109.917 108.800 0.014 0.000 2.531 496 G HA2 0.497 4.457 3.960 -0.000 0.000 0.281 496 G HA3 0.497 4.457 3.960 -0.000 0.000 0.281 496 G C -1.618 173.302 174.900 0.033 0.000 1.382 496 G CA -0.301 44.808 45.100 0.015 0.000 1.045 496 G HN 0.267 nan 8.290 nan 0.000 0.533 497 P HA -0.070 nan 4.420 nan 0.000 0.216 497 P C 0.965 178.299 177.300 0.056 0.000 1.157 497 P CA 2.460 65.588 63.100 0.047 0.000 0.880 497 P CB 0.225 31.955 31.700 0.049 0.000 0.791 498 A N -1.842 121.020 122.820 0.071 0.000 2.605 498 A HA 0.224 4.544 4.320 -0.000 0.000 0.292 498 A C 0.094 177.740 177.584 0.104 0.000 1.055 498 A CA -0.271 51.826 52.037 0.100 0.000 0.969 498 A CB -0.076 19.008 19.000 0.140 0.000 1.236 498 A HN 0.269 nan 8.150 nan 0.000 0.534 499 Q N -1.088 118.733 119.800 0.035 0.000 2.418 499 Q HA 0.825 5.165 4.340 -0.000 0.000 0.282 499 Q C -0.900 175.074 176.000 -0.044 0.000 1.044 499 Q CA -0.769 55.015 55.803 -0.033 0.000 0.813 499 Q CB 1.921 30.552 28.738 -0.178 0.000 1.428 499 Q HN 0.572 nan 8.270 nan 0.000 0.402 500 A N 0.607 123.382 122.820 -0.076 0.000 2.566 500 A HA 0.685 5.004 4.320 -0.000 0.000 0.292 500 A C -0.717 176.779 177.584 -0.145 0.000 1.112 500 A CA -0.698 51.288 52.037 -0.084 0.000 0.707 500 A CB 1.514 20.468 19.000 -0.076 0.000 1.302 500 A HN 0.883 nan 8.150 nan 0.000 0.409 501 c N 1.412 119.935 118.600 -0.127 0.000 2.642 501 c HA 0.526 5.095 4.570 -0.000 0.000 0.420 501 c C 0.028 174.007 174.090 -0.185 0.000 1.349 501 c CA 0.302 56.537 56.329 -0.156 0.000 1.821 501 c CB -0.813 41.659 42.510 -0.064 0.000 2.637 501 c HN 0.662 nan 8.230 nan 0.000 0.605 502 M N 2.957 122.460 119.600 -0.161 0.000 2.356 502 M HA 0.280 4.760 4.480 -0.000 0.000 0.215 502 M C 0.599 176.843 176.300 -0.094 0.000 0.978 502 M CA 0.176 55.397 55.300 -0.133 0.000 0.972 502 M CB 0.743 33.261 32.600 -0.136 0.000 2.529 502 M HN 1.076 nan 8.290 nan 0.000 0.447 503 G N 1.540 110.307 108.800 -0.054 0.000 2.220 503 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.269 503 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.269 503 G C 0.794 175.641 174.900 -0.088 0.000 0.977 503 G CA 0.921 45.991 45.100 -0.050 0.000 0.634 503 G HN 1.839 nan 8.290 nan 0.000 0.539 504 G N -1.694 107.030 108.800 -0.127 0.000 2.151 504 G HA2 0.018 3.978 3.960 -0.000 0.000 0.140 504 G HA3 0.018 3.978 3.960 -0.000 0.000 0.140 504 G C -0.094 174.665 174.900 -0.235 0.000 1.020 504 G CA 0.505 45.501 45.100 -0.174 0.000 0.688 504 G HN 1.023 nan 8.290 nan 0.000 0.500 505 R N -0.738 119.629 120.500 -0.222 0.000 2.574 505 R HA 0.501 4.840 4.340 -0.000 0.000 0.288 505 R C -0.397 175.765 176.300 -0.229 0.000 1.004 505 R CA -0.546 55.420 56.100 -0.223 0.000 0.895 505 R CB 1.788 31.983 30.300 -0.176 0.000 1.191 505 R HN 0.263 nan 8.270 nan 0.000 0.444 506 c N 6.197 124.643 118.600 -0.257 0.000 2.610 506 c HA 0.326 4.896 4.570 -0.000 0.000 0.382 506 c C -0.133 173.816 174.090 -0.235 0.000 1.287 506 c CA -0.135 56.042 56.329 -0.253 0.000 1.640 506 c CB -1.482 40.872 42.510 -0.261 0.000 2.335 506 c HN 0.528 nan 8.230 nan 0.000 0.577 507 L N 6.250 127.349 121.223 -0.206 0.000 2.362 507 L HA 0.440 4.780 4.340 -0.000 0.000 0.271 507 L C -0.060 176.717 176.870 -0.154 0.000 1.002 507 L CA -0.889 53.842 54.840 -0.182 0.000 0.818 507 L CB 1.087 43.089 42.059 -0.093 0.000 1.298 507 L HN 0.614 nan 8.230 nan 0.000 0.420 508 H N 1.621 120.669 119.070 -0.037 0.000 3.140 508 H HA -0.002 4.554 4.556 -0.000 0.000 0.316 508 H C 0.286 175.605 175.328 -0.014 0.000 0.986 508 H CA 0.452 56.488 56.048 -0.020 0.000 1.397 508 H CB 0.502 30.258 29.762 -0.010 0.000 1.377 508 H HN 0.521 nan 8.280 nan 0.000 0.585 509 M N 0.000 119.668 119.600 0.114 0.000 2.572 509 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 509 M CA 0.000 55.346 55.300 0.077 0.000 0.988 509 M CB 0.000 32.640 32.600 0.066 0.000 1.302 509 M HN 0.000 nan 8.290 nan 0.000 0.411