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 2vuo_1_A DATA FIRST_RESID 230 DATA SEQUENCE PPPELLGGPS VFIFPPKPKD TLMISRTPEV TCVVVDVSQD DPEVQFTWYI DATA SEQUENCE NNEQVRTARP PLREQQFNST IRVVSTLPIA HQDWLRGKEF KCKVHNKALP DATA SEQUENCE APIEKTISKA RGQPLEPKVY TMGPPREELS SRSVSLTcMI NGFYPSDISV DATA SEQUENCE EWEKNGKAED NYKTTPAVLD SDGSYFLYSK LSVPTSEWQR GDVFTcSVMH DATA SEQUENCE EALHNHYTQK SISRS 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 230 P HA 0.000 nan 4.420 nan 0.000 0.216 230 P C 0.000 177.313 177.300 0.022 0.000 1.155 230 P CA 0.000 63.111 63.100 0.018 0.000 0.800 230 P CB 0.000 31.709 31.700 0.016 0.000 0.726 231 P HA 0.404 nan 4.420 nan 0.000 0.274 231 P C -2.306 175.009 177.300 0.025 0.000 1.246 231 P CA -0.791 62.325 63.100 0.027 0.000 0.795 231 P CB -0.123 31.591 31.700 0.024 0.000 1.006 232 P HA 0.031 nan 4.420 nan 0.000 0.267 232 P C -0.004 177.309 177.300 0.022 0.000 1.200 232 P CA 0.131 63.247 63.100 0.027 0.000 0.772 232 P CB 1.043 32.764 31.700 0.034 0.000 0.855 233 E N 1.068 121.279 120.200 0.019 0.000 2.230 233 E HA 0.039 4.392 4.350 0.004 0.000 0.192 233 E C 0.574 177.182 176.600 0.013 0.000 0.987 233 E CA -0.038 56.371 56.400 0.014 0.000 0.841 233 E CB -0.202 29.505 29.700 0.012 0.000 0.783 233 E HN 0.346 nan 8.360 nan 0.000 0.481 234 L N 0.862 122.094 121.223 0.016 0.000 3.717 234 L HA -0.264 4.078 4.340 0.004 0.000 0.414 234 L C 0.988 177.862 176.870 0.007 0.000 1.228 234 L CA -0.275 54.573 54.840 0.014 0.000 0.918 234 L CB -1.676 40.391 42.059 0.014 0.000 1.865 234 L HN 0.268 nan 8.230 nan 0.000 0.922 235 L N -0.492 120.734 121.223 0.006 0.000 2.265 235 L HA -0.105 4.238 4.340 0.004 0.000 0.215 235 L C 2.318 179.186 176.870 -0.003 0.000 1.117 235 L CA 1.691 56.532 54.840 0.002 0.000 0.782 235 L CB -0.390 41.671 42.059 0.003 0.000 0.914 235 L HN 0.605 nan 8.230 nan 0.000 0.441 236 G N -0.973 107.825 108.800 -0.003 0.000 2.838 236 G HA2 0.371 4.333 3.960 0.004 0.000 0.210 236 G HA3 0.371 4.333 3.960 0.004 0.000 0.210 236 G C 0.891 175.780 174.900 -0.018 0.000 1.153 236 G CA 0.486 45.580 45.100 -0.010 0.000 0.778 236 G HN 0.523 nan 8.290 nan 0.000 0.539 237 G N -0.051 108.741 108.800 -0.013 0.000 2.681 237 G HA2 -0.079 3.884 3.960 0.004 0.000 0.220 237 G HA3 -0.079 3.884 3.960 0.004 0.000 0.220 237 G C -2.783 172.105 174.900 -0.020 0.000 1.353 237 G CA -0.431 44.658 45.100 -0.019 0.000 0.872 237 G HN 0.330 nan 8.290 nan 0.000 0.557 238 P HA 0.535 nan 4.420 nan 0.000 0.274 238 P C -0.353 176.909 177.300 -0.063 0.000 1.237 238 P CA -0.171 62.910 63.100 -0.031 0.000 0.793 238 P CB 1.242 32.915 31.700 -0.044 0.000 0.977 239 S N -0.228 115.435 115.700 -0.061 0.000 2.568 239 S HA 0.629 5.102 4.470 0.004 0.000 0.302 239 S C -0.703 173.739 174.600 -0.264 0.000 1.082 239 S CA -0.602 57.489 58.200 -0.183 0.000 1.009 239 S CB 1.268 64.376 63.200 -0.153 0.000 1.069 239 S HN 0.138 nan 8.310 nan 0.000 0.500 240 V N 2.511 122.127 119.914 -0.497 0.000 2.656 240 V HA 0.637 4.759 4.120 0.004 0.000 0.307 240 V C -1.491 174.172 176.094 -0.719 0.000 1.051 240 V CA -0.626 61.439 62.300 -0.392 0.000 0.893 240 V CB 1.257 32.942 31.823 -0.229 0.000 0.999 240 V HN 0.796 nan 8.190 nan 0.000 0.426 241 F N 3.813 123.763 119.950 0.000 0.000 2.556 241 F HA 0.673 5.202 4.527 0.004 0.000 0.314 241 F C -0.208 175.431 175.800 -0.269 0.000 1.106 241 F CA -0.585 57.316 58.000 -0.166 0.000 0.911 241 F CB 1.962 40.876 39.000 -0.144 0.000 1.190 241 F HN 0.327 nan 8.300 nan 0.000 0.448 242 I N 2.966 123.368 120.570 -0.280 0.000 2.493 242 I HA 0.614 4.787 4.170 0.004 0.000 0.298 242 I C -1.631 174.206 176.117 -0.466 0.000 0.998 242 I CA -0.589 60.606 61.300 -0.176 0.000 1.137 242 I CB 1.214 39.224 38.000 0.016 0.000 1.310 242 I HN 0.446 nan 8.210 nan 0.000 0.445 243 F N 7.110 127.149 119.950 0.148 0.000 2.565 243 F HA 0.606 5.135 4.527 0.004 0.000 0.313 243 F C -2.230 173.563 175.800 -0.012 0.000 1.091 243 F CA -2.006 56.035 58.000 0.069 0.000 0.915 243 F CB 1.556 40.575 39.000 0.032 0.000 1.208 243 F HN 0.263 nan 8.300 nan 0.000 0.453 244 P HA 0.282 nan 4.420 nan 0.000 0.277 244 P C -2.726 174.348 177.300 -0.377 0.000 1.271 244 P CA -1.602 61.364 63.100 -0.224 0.000 0.795 244 P CB 0.251 31.863 31.700 -0.147 0.000 1.101 245 P HA 0.195 nan 4.420 nan 0.000 0.274 245 P C -0.432 176.592 177.300 -0.460 0.000 1.246 245 P CA -0.206 62.533 63.100 -0.602 0.000 0.795 245 P CB 0.599 31.809 31.700 -0.817 0.000 1.006 246 K N 2.115 122.326 120.400 -0.314 0.000 2.350 246 K HA 0.116 4.438 4.320 0.004 0.000 0.279 246 K C -1.636 174.829 176.600 -0.226 0.000 1.027 246 K CA -1.276 54.879 56.287 -0.219 0.000 0.969 246 K CB -0.067 32.341 32.500 -0.153 0.000 0.954 246 K HN 0.278 nan 8.250 nan 0.000 0.474 247 P HA -0.239 nan 4.420 nan 0.000 0.216 247 P C 0.986 178.218 177.300 -0.114 0.000 1.153 247 P CA 1.393 64.408 63.100 -0.143 0.000 0.858 247 P CB 0.234 31.874 31.700 -0.100 0.000 0.789 248 K N -0.569 119.781 120.400 -0.083 0.000 2.147 248 K HA -0.168 4.155 4.320 0.004 0.000 0.205 248 K C 1.494 178.072 176.600 -0.037 0.000 1.049 248 K CA 1.523 57.783 56.287 -0.044 0.000 0.936 248 K CB -0.356 32.131 32.500 -0.022 0.000 0.722 248 K HN -0.000 nan 8.250 nan 0.000 0.446 249 D N -0.341 120.010 120.400 -0.080 0.000 2.144 249 D HA -0.125 4.517 4.640 0.004 0.000 0.200 249 D C 1.891 178.158 176.300 -0.055 0.000 0.978 249 D CA 1.813 55.763 54.000 -0.083 0.000 0.833 249 D CB -0.306 40.394 40.800 -0.167 0.000 0.961 249 D HN 0.440 nan 8.370 nan 0.000 0.470 250 T N -1.551 112.937 114.554 -0.110 0.000 2.995 250 T HA 0.007 4.359 4.350 0.004 0.000 0.269 250 T C 2.029 176.819 174.700 0.149 0.000 1.091 250 T CA 0.482 62.559 62.100 -0.039 0.000 1.128 250 T CB -0.236 68.548 68.868 -0.140 0.000 0.891 250 T HN 0.111 nan 8.240 nan 0.000 0.492 251 L N -0.636 120.610 121.223 0.039 0.000 2.554 251 L HA 0.448 4.791 4.340 0.004 0.000 0.225 251 L C 0.930 177.880 176.870 0.133 0.000 1.104 251 L CA 0.093 54.924 54.840 -0.015 0.000 0.866 251 L CB -0.059 41.930 42.059 -0.117 0.000 1.047 251 L HN 0.236 nan 8.230 nan 0.000 0.468 252 M N -0.016 119.653 119.600 0.115 0.000 2.101 252 M HA 0.143 4.625 4.480 0.004 0.000 0.340 252 M C 0.788 177.086 176.300 -0.004 0.000 1.057 252 M CA -0.345 54.990 55.300 0.058 0.000 0.984 252 M CB 2.538 35.164 32.600 0.044 0.000 1.560 252 M HN -0.077 nan 8.290 nan 0.000 0.435 253 I N 2.567 123.043 120.570 -0.157 0.000 2.423 253 I HA -0.247 3.925 4.170 0.004 0.000 0.254 253 I C 2.253 178.304 176.117 -0.110 0.000 1.151 253 I CA 2.066 63.166 61.300 -0.333 0.000 1.421 253 I CB 0.119 37.976 38.000 -0.238 0.000 1.079 253 I HN 0.814 nan 8.210 nan 0.000 0.431 254 S N -0.203 115.478 115.700 -0.032 0.000 2.522 254 S HA 0.069 4.541 4.470 0.004 0.000 0.227 254 S C 1.216 175.842 174.600 0.044 0.000 0.986 254 S CA -0.098 58.103 58.200 0.001 0.000 0.929 254 S CB -0.309 62.881 63.200 -0.016 0.000 0.769 254 S HN 0.350 nan 8.310 nan 0.000 0.529 255 R N 0.509 121.071 120.500 0.104 0.000 2.607 255 R HA 0.518 4.861 4.340 0.004 0.000 0.261 255 R C -0.814 175.545 176.300 0.098 0.000 1.051 255 R CA -0.376 55.774 56.100 0.084 0.000 1.110 255 R CB 0.892 31.224 30.300 0.053 0.000 1.158 255 R HN 0.058 nan 8.270 nan 0.000 0.543 256 T N 3.830 118.362 114.554 -0.037 0.000 2.963 256 T HA 0.258 4.611 4.350 0.004 0.000 0.343 256 T C -2.354 172.209 174.700 -0.229 0.000 1.146 256 T CA -1.450 60.569 62.100 -0.134 0.000 1.016 256 T CB 1.233 70.043 68.868 -0.097 0.000 1.046 256 T HN 0.366 nan 8.240 nan 0.000 0.496 257 P HA 0.346 nan 4.420 nan 0.000 0.272 257 P C -0.547 176.535 177.300 -0.362 0.000 1.223 257 P CA -0.334 62.538 63.100 -0.381 0.000 0.784 257 P CB 1.129 32.538 31.700 -0.486 0.000 0.923 258 E N 0.130 120.111 120.200 -0.365 0.000 2.314 258 E HA 0.432 4.785 4.350 0.004 0.000 0.272 258 E C -1.030 175.337 176.600 -0.389 0.000 0.884 258 E CA -1.103 55.085 56.400 -0.354 0.000 0.753 258 E CB 2.183 31.724 29.700 -0.264 0.000 1.213 258 E HN 0.066 nan 8.360 nan 0.000 0.432 259 V N 1.898 121.558 119.914 -0.424 0.000 2.481 259 V HA 0.425 4.548 4.120 0.004 0.000 0.286 259 V C -0.217 175.818 176.094 -0.098 0.000 1.042 259 V CA -0.343 61.784 62.300 -0.288 0.000 0.928 259 V CB 1.730 33.364 31.823 -0.315 0.000 0.986 259 V HN 0.715 nan 8.190 nan 0.000 0.462 260 T N 3.059 117.707 114.554 0.156 0.000 2.824 260 T HA 0.404 4.756 4.350 0.004 0.000 0.282 260 T C -0.715 174.275 174.700 0.483 0.000 0.993 260 T CA -0.305 61.966 62.100 0.284 0.000 0.967 260 T CB 1.236 70.216 68.868 0.188 0.000 0.960 260 T HN 0.673 nan 8.240 nan 0.000 0.441 261 C N 3.473 123.064 119.300 0.484 0.000 2.319 261 C HA 0.716 5.178 4.460 0.004 0.000 0.323 261 C C 0.013 175.216 174.990 0.355 0.000 1.277 261 C CA -0.578 58.659 59.018 0.365 0.000 1.517 261 C CB 0.240 28.089 27.740 0.181 0.000 2.206 261 C HN 0.730 nan 8.230 nan 0.000 0.486 262 V N 5.298 125.459 119.914 0.412 0.000 2.459 262 V HA 0.542 4.664 4.120 0.004 0.000 0.295 262 V C -0.260 176.048 176.094 0.357 0.000 1.029 262 V CA -0.410 62.129 62.300 0.399 0.000 0.874 262 V CB 1.717 33.826 31.823 0.476 0.000 0.985 262 V HN 0.641 nan 8.190 nan 0.000 0.438 263 V N 5.809 125.910 119.914 0.313 0.000 2.417 263 V HA 0.659 4.782 4.120 0.004 0.000 0.291 263 V C -0.017 176.186 176.094 0.182 0.000 1.024 263 V CA -0.478 61.941 62.300 0.197 0.000 0.861 263 V CB 1.714 33.617 31.823 0.133 0.000 0.985 263 V HN 0.771 nan 8.190 nan 0.000 0.436 264 V N 0.503 120.516 119.914 0.165 0.000 3.158 264 V HA 0.756 4.878 4.120 0.004 0.000 0.315 264 V C 0.086 176.239 176.094 0.099 0.000 1.148 264 V CA -0.830 61.563 62.300 0.155 0.000 1.042 264 V CB 1.743 33.698 31.823 0.221 0.000 1.101 264 V HN 0.737 nan 8.190 nan 0.000 0.448 265 D N -0.616 119.837 120.400 0.088 0.000 2.837 265 D HA -0.135 4.508 4.640 0.004 0.000 0.230 265 D C -0.022 176.300 176.300 0.036 0.000 1.152 265 D CA 1.048 55.083 54.000 0.059 0.000 0.736 265 D CB -1.365 39.468 40.800 0.056 0.000 1.084 265 D HN 0.656 nan 8.370 nan 0.000 0.429 266 V N 0.850 120.788 119.914 0.039 0.000 2.508 266 V HA 0.255 4.377 4.120 0.004 0.000 0.281 266 V C 1.200 177.306 176.094 0.021 0.000 1.041 266 V CA 0.011 62.325 62.300 0.023 0.000 1.016 266 V CB 1.518 33.359 31.823 0.030 0.000 0.984 266 V HN 0.372 nan 8.190 nan 0.000 0.478 267 S N 4.792 120.499 115.700 0.012 0.000 2.632 267 S HA 0.251 4.723 4.470 0.004 0.000 0.271 267 S C 0.755 175.361 174.600 0.010 0.000 1.260 267 S CA -0.693 57.514 58.200 0.012 0.000 1.010 267 S CB 1.383 64.588 63.200 0.008 0.000 0.965 267 S HN 0.625 nan 8.310 nan 0.000 0.534 268 Q N 0.885 120.690 119.800 0.009 0.000 2.224 268 Q HA -0.099 4.244 4.340 0.004 0.000 0.203 268 Q C 1.006 177.010 176.000 0.005 0.000 0.970 268 Q CA 1.381 57.188 55.803 0.007 0.000 0.865 268 Q CB -0.490 28.251 28.738 0.006 0.000 0.922 268 Q HN 0.744 nan 8.270 nan 0.000 0.445 269 D N 0.922 121.324 120.400 0.005 0.000 2.149 269 D HA -0.063 4.580 4.640 0.004 0.000 0.201 269 D C 0.025 176.326 176.300 0.002 0.000 0.972 269 D CA 0.954 54.956 54.000 0.003 0.000 0.835 269 D CB 0.173 40.974 40.800 0.002 0.000 0.966 269 D HN 0.173 nan 8.370 nan 0.000 0.476 270 D N 0.112 120.513 120.400 0.001 0.000 2.517 270 D HA 0.122 4.764 4.640 0.004 0.000 0.301 270 D C -1.728 174.572 176.300 -0.000 0.000 1.202 270 D CA -1.125 52.875 54.000 -0.001 0.000 0.910 270 D CB 1.872 42.669 40.800 -0.006 0.000 1.021 270 D HN 0.125 nan 8.370 nan 0.000 0.499 271 P HA -0.006 nan 4.420 nan 0.000 0.235 271 P C 0.225 177.533 177.300 0.013 0.000 1.177 271 P CA 0.317 63.423 63.100 0.011 0.000 0.785 271 P CB 0.940 32.648 31.700 0.012 0.000 0.885 272 E N 0.197 120.401 120.200 0.007 0.000 2.344 272 E HA 0.312 4.665 4.350 0.004 0.000 0.270 272 E C -0.593 176.003 176.600 -0.008 0.000 1.021 272 E CA -0.234 56.171 56.400 0.009 0.000 0.887 272 E CB 1.073 30.776 29.700 0.005 0.000 0.997 272 E HN -0.115 nan 8.360 nan 0.000 0.429 273 V N 3.666 123.579 119.914 -0.003 0.000 2.638 273 V HA 0.190 4.312 4.120 0.004 0.000 0.306 273 V C -0.770 175.281 176.094 -0.071 0.000 1.052 273 V CA -0.909 61.343 62.300 -0.080 0.000 0.885 273 V CB 1.871 33.626 31.823 -0.114 0.000 0.999 273 V HN 0.622 nan 8.190 nan 0.000 0.424 274 Q N 3.524 123.245 119.800 -0.131 0.000 2.342 274 Q HA 0.744 5.087 4.340 0.004 0.000 0.267 274 Q C -1.403 174.517 176.000 -0.132 0.000 1.038 274 Q CA -0.204 55.567 55.803 -0.054 0.000 0.832 274 Q CB 2.426 31.102 28.738 -0.104 0.000 1.323 274 Q HN 0.597 nan 8.270 nan 0.000 0.448 275 F N 0.148 120.140 119.950 0.071 0.000 2.469 275 F HA 0.600 5.129 4.527 0.004 0.000 0.332 275 F C 0.094 175.892 175.800 -0.005 0.000 1.103 275 F CA -0.653 57.356 58.000 0.015 0.000 0.979 275 F CB 2.170 41.150 39.000 -0.033 0.000 1.137 275 F HN 0.258 nan 8.300 nan 0.000 0.463 276 T N 1.847 116.466 114.554 0.108 0.000 2.824 276 T HA 0.338 4.691 4.350 0.004 0.000 0.282 276 T C -1.243 173.304 174.700 -0.255 0.000 0.993 276 T CA -0.604 61.476 62.100 -0.034 0.000 0.967 276 T CB 0.630 69.513 68.868 0.026 0.000 0.960 276 T HN 0.400 nan 8.240 nan 0.000 0.441 277 W N 2.278 123.429 121.300 -0.248 0.000 2.551 277 W HA 0.654 5.316 4.660 0.004 0.000 0.330 277 W C -0.961 175.310 176.519 -0.413 0.000 1.063 277 W CA -0.662 56.590 57.345 -0.156 0.000 1.222 277 W CB 1.143 30.601 29.460 -0.004 0.000 1.349 277 W HN 0.590 nan 8.180 nan 0.000 0.536 278 Y N 2.587 123.121 120.300 0.390 0.000 2.512 278 Y HA 0.628 5.180 4.550 0.004 0.000 0.348 278 Y C -0.239 175.777 175.900 0.194 0.000 0.990 278 Y CA -1.401 56.835 58.100 0.227 0.000 1.033 278 Y CB 1.419 39.955 38.460 0.127 0.000 1.259 278 Y HN 0.061 nan 8.280 nan 0.000 0.461 279 I N 2.849 123.550 120.570 0.219 0.000 2.410 279 I HA 0.263 4.436 4.170 0.004 0.000 0.286 279 I C -0.613 175.482 176.117 -0.037 0.000 1.009 279 I CA -0.843 60.441 61.300 -0.027 0.000 1.111 279 I CB 1.277 39.227 38.000 -0.083 0.000 1.262 279 I HN 0.702 nan 8.210 nan 0.000 0.443 280 N N 5.603 124.244 118.700 -0.099 0.000 2.727 280 N HA -0.237 4.506 4.740 0.004 0.000 0.249 280 N C 0.185 175.695 175.510 -0.001 0.000 1.048 280 N CA 0.883 53.898 53.050 -0.059 0.000 0.714 280 N CB -1.020 37.424 38.487 -0.071 0.000 0.959 280 N HN 0.806 nan 8.380 nan 0.000 0.544 281 N N -3.358 115.363 118.700 0.034 0.000 2.863 281 N HA -0.186 4.557 4.740 0.004 0.000 0.245 281 N C -0.956 174.635 175.510 0.135 0.000 1.001 281 N CA 1.432 54.487 53.050 0.009 0.000 0.901 281 N CB -0.964 37.488 38.487 -0.059 0.000 1.124 281 N HN 0.506 nan 8.380 nan 0.000 0.582 282 E N 0.677 120.987 120.200 0.184 0.000 2.156 282 E HA 0.228 4.581 4.350 0.004 0.000 0.279 282 E C 0.195 176.957 176.600 0.270 0.000 0.965 282 E CA -0.585 55.934 56.400 0.198 0.000 0.789 282 E CB 2.056 31.817 29.700 0.102 0.000 1.098 282 E HN 0.228 nan 8.360 nan 0.000 0.397 283 Q N 1.555 121.510 119.800 0.258 0.000 2.337 283 Q HA 0.277 4.619 4.340 0.004 0.000 0.270 283 Q C -0.197 175.818 176.000 0.026 0.000 1.002 283 Q CA -0.205 55.615 55.803 0.028 0.000 0.888 283 Q CB 0.639 29.366 28.738 -0.019 0.000 1.222 283 Q HN 0.548 nan 8.270 nan 0.000 0.400 284 V N 1.361 121.280 119.914 0.008 0.000 3.001 284 V HA 0.725 4.848 4.120 0.004 0.000 0.314 284 V C -0.863 175.257 176.094 0.043 0.000 1.099 284 V CA -1.241 61.085 62.300 0.043 0.000 0.989 284 V CB 1.792 33.658 31.823 0.071 0.000 1.040 284 V HN 0.956 nan 8.190 nan 0.000 0.434 285 R N 0.707 121.223 120.500 0.027 0.000 2.428 285 R HA 0.721 5.063 4.340 0.004 0.000 0.294 285 R C -0.424 175.867 176.300 -0.013 0.000 1.000 285 R CA -0.183 55.933 56.100 0.026 0.000 0.960 285 R CB 1.693 32.003 30.300 0.016 0.000 1.076 285 R HN 0.824 nan 8.270 nan 0.000 0.475 286 T N 0.774 115.321 114.554 -0.012 0.000 2.823 286 T HA 0.457 4.810 4.350 0.004 0.000 0.279 286 T C 0.554 175.229 174.700 -0.042 0.000 0.998 286 T CA -0.425 61.622 62.100 -0.089 0.000 0.994 286 T CB 1.396 70.152 68.868 -0.186 0.000 0.960 286 T HN 0.719 nan 8.240 nan 0.000 0.448 287 A N 4.833 127.619 122.820 -0.057 0.000 2.302 287 A HA 0.330 4.653 4.320 0.004 0.000 0.219 287 A C 0.843 178.404 177.584 -0.037 0.000 1.243 287 A CA -0.057 51.959 52.037 -0.035 0.000 0.856 287 A CB -0.078 18.900 19.000 -0.036 0.000 0.893 287 A HN 0.760 nan 8.150 nan 0.000 0.491 288 R N 1.469 121.938 120.500 -0.051 0.000 2.310 288 R HA 0.381 4.724 4.340 0.004 0.000 0.324 288 R C -2.708 173.575 176.300 -0.029 0.000 0.955 288 R CA -1.850 54.221 56.100 -0.049 0.000 0.830 288 R CB 1.257 31.510 30.300 -0.079 0.000 1.154 288 R HN 0.194 nan 8.270 nan 0.000 0.458 289 P HA 0.118 nan 4.420 nan 0.000 0.269 289 P C -2.475 174.823 177.300 -0.004 0.000 1.215 289 P CA -1.215 61.892 63.100 0.012 0.000 0.780 289 P CB 0.004 31.714 31.700 0.016 0.000 0.898 290 P HA 0.133 nan 4.420 nan 0.000 0.268 290 P C -0.488 176.826 177.300 0.023 0.000 1.205 290 P CA -0.195 62.901 63.100 -0.006 0.000 0.771 290 P CB 0.211 31.995 31.700 0.140 0.000 0.858 291 L N 4.123 125.350 121.223 0.007 0.000 2.265 291 L HA 0.331 4.674 4.340 0.004 0.000 0.288 291 L C -0.086 176.813 176.870 0.048 0.000 1.058 291 L CA 0.010 54.861 54.840 0.018 0.000 0.809 291 L CB 0.146 42.204 42.059 -0.001 0.000 1.179 291 L HN 0.268 nan 8.230 nan 0.000 0.429 292 R N 4.760 125.287 120.500 0.045 0.000 2.387 292 R HA 0.578 4.921 4.340 0.004 0.000 0.314 292 R C -0.982 175.335 176.300 0.027 0.000 0.958 292 R CA -0.540 55.591 56.100 0.052 0.000 0.846 292 R CB 1.461 31.793 30.300 0.053 0.000 1.147 292 R HN 0.612 nan 8.270 nan 0.000 0.447 293 E N 2.224 122.440 120.200 0.026 0.000 2.246 293 E HA 0.131 4.483 4.350 0.004 0.000 0.266 293 E C -0.875 175.718 176.600 -0.012 0.000 0.880 293 E CA -0.883 55.518 56.400 0.001 0.000 0.762 293 E CB 2.274 31.976 29.700 0.003 0.000 1.180 293 E HN 0.200 nan 8.360 nan 0.000 0.416 294 Q N 2.482 122.256 119.800 -0.043 0.000 2.313 294 Q HA 0.131 4.474 4.340 0.004 0.000 0.266 294 Q C -0.204 175.728 176.000 -0.112 0.000 0.989 294 Q CA 0.095 55.859 55.803 -0.065 0.000 0.890 294 Q CB 0.981 29.670 28.738 -0.082 0.000 1.200 294 Q HN 0.419 nan 8.270 nan 0.000 0.396 295 Q N 1.312 121.066 119.800 -0.076 0.000 2.204 295 Q HA 0.256 4.599 4.340 0.004 0.000 0.254 295 Q C 0.859 176.799 176.000 -0.101 0.000 0.981 295 Q CA -0.485 55.277 55.803 -0.069 0.000 0.897 295 Q CB 0.428 29.191 28.738 0.042 0.000 1.273 295 Q HN 0.530 nan 8.270 nan 0.000 0.464 296 F N 1.287 121.245 119.950 0.014 0.000 2.216 296 F HA -0.190 4.339 4.527 0.004 0.000 0.300 296 F C 1.683 177.491 175.800 0.013 0.000 1.085 296 F CA 1.283 59.290 58.000 0.011 0.000 1.326 296 F CB -0.159 38.846 39.000 0.008 0.000 1.027 296 F HN 0.548 nan 8.300 nan 0.000 0.497 297 N N -0.916 117.896 118.700 0.186 0.000 2.362 297 N HA -0.014 4.729 4.740 0.004 0.000 0.211 297 N C 0.185 175.737 175.510 0.071 0.000 1.170 297 N CA 0.700 53.819 53.050 0.115 0.000 0.828 297 N CB -0.243 38.302 38.487 0.097 0.000 1.034 297 N HN 0.032 nan 8.380 nan 0.000 0.475 298 S N -2.441 113.291 115.700 0.054 0.000 3.228 298 S HA -0.188 4.284 4.470 0.004 0.000 0.282 298 S C 0.370 174.984 174.600 0.023 0.000 1.286 298 S CA 1.221 59.437 58.200 0.028 0.000 1.066 298 S CB -2.519 60.700 63.200 0.030 0.000 1.277 298 S HN 0.920 nan 8.310 nan 0.000 0.661 299 T N -0.905 113.667 114.554 0.031 0.000 2.922 299 T HA 0.846 5.199 4.350 0.004 0.000 0.281 299 T C 0.005 174.720 174.700 0.025 0.000 1.005 299 T CA -0.998 61.121 62.100 0.031 0.000 0.982 299 T CB 1.426 70.322 68.868 0.047 0.000 1.158 299 T HN 0.235 nan 8.240 nan 0.000 0.566 300 I N 0.470 121.059 120.570 0.032 0.000 2.493 300 I HA 0.541 4.713 4.170 0.004 0.000 0.298 300 I C 0.217 176.369 176.117 0.059 0.000 0.998 300 I CA -1.045 60.276 61.300 0.035 0.000 1.137 300 I CB 1.958 39.977 38.000 0.032 0.000 1.310 300 I HN 0.599 nan 8.210 nan 0.000 0.445 301 R N 5.053 125.593 120.500 0.066 0.000 2.494 301 R HA 0.745 5.087 4.340 0.004 0.000 0.305 301 R C -1.926 174.441 176.300 0.113 0.000 0.959 301 R CA -0.483 55.675 56.100 0.097 0.000 0.864 301 R CB 1.745 32.098 30.300 0.089 0.000 1.159 301 R HN 0.464 nan 8.270 nan 0.000 0.446 302 V N 4.962 124.977 119.914 0.168 0.000 2.487 302 V HA 0.435 4.557 4.120 0.004 0.000 0.298 302 V C -0.637 175.613 176.094 0.259 0.000 1.028 302 V CA -0.812 61.620 62.300 0.220 0.000 0.860 302 V CB 1.902 33.907 31.823 0.303 0.000 0.991 302 V HN 0.512 nan 8.190 nan 0.000 0.427 303 V N 3.278 123.271 119.914 0.131 0.000 2.448 303 V HA 0.568 4.691 4.120 0.004 0.000 0.295 303 V C 0.054 176.056 176.094 -0.153 0.000 1.025 303 V CA -0.293 62.034 62.300 0.046 0.000 0.859 303 V CB 1.902 33.748 31.823 0.039 0.000 0.988 303 V HN 0.863 nan 8.190 nan 0.000 0.431 304 S N 3.332 118.824 115.700 -0.347 0.000 2.454 304 S HA 0.673 5.146 4.470 0.004 0.000 0.306 304 S C -0.268 174.322 174.600 -0.017 0.000 1.100 304 S CA -0.320 57.627 58.200 -0.421 0.000 1.087 304 S CB 1.213 63.714 63.200 -1.165 0.000 1.019 304 S HN 0.790 nan 8.310 nan 0.000 0.480 305 T N 5.087 119.590 114.554 -0.085 0.000 2.792 305 T HA 0.477 4.830 4.350 0.004 0.000 0.280 305 T C -0.985 173.491 174.700 -0.373 0.000 0.990 305 T CA -0.406 61.598 62.100 -0.159 0.000 0.960 305 T CB 1.095 69.877 68.868 -0.143 0.000 0.939 305 T HN 0.541 nan 8.240 nan 0.000 0.439 306 L N 6.488 127.314 121.223 -0.662 0.000 2.295 306 L HA 0.522 4.864 4.340 0.004 0.000 0.281 306 L C -2.691 173.871 176.870 -0.514 0.000 1.018 306 L CA -2.105 52.237 54.840 -0.831 0.000 0.841 306 L CB 1.017 42.115 42.059 -1.602 0.000 1.218 306 L HN 0.292 nan 8.230 nan 0.000 0.424 307 P HA 0.293 nan 4.420 nan 0.000 0.271 307 P C -0.942 176.220 177.300 -0.229 0.000 1.216 307 P CA 0.073 63.015 63.100 -0.263 0.000 0.771 307 P CB 0.631 32.219 31.700 -0.185 0.000 0.864 308 I N -1.260 119.178 120.570 -0.221 0.000 2.934 308 I HA 0.827 5.000 4.170 0.004 0.000 0.306 308 I C -0.517 175.550 176.117 -0.082 0.000 1.110 308 I CA -1.867 59.369 61.300 -0.106 0.000 1.019 308 I CB 2.280 40.206 38.000 -0.123 0.000 1.227 308 I HN 0.180 nan 8.210 nan 0.000 0.434 309 A N 2.109 124.960 122.820 0.050 0.000 2.477 309 A HA 0.249 4.571 4.320 0.004 0.000 0.246 309 A C 0.572 178.229 177.584 0.122 0.000 1.078 309 A CA 0.097 52.194 52.037 0.100 0.000 0.770 309 A CB -0.370 18.715 19.000 0.141 0.000 1.011 309 A HN 0.929 nan 8.150 nan 0.000 0.494 310 H N 0.785 119.908 119.070 0.088 0.000 2.319 310 H HA -0.154 4.405 4.556 0.004 0.000 0.297 310 H C 1.710 177.144 175.328 0.177 0.000 1.097 310 H CA 2.378 58.491 56.048 0.109 0.000 1.285 310 H CB 0.145 29.957 29.762 0.084 0.000 1.368 310 H HN 0.676 nan 8.280 nan 0.000 0.495 311 Q N 0.349 120.321 119.800 0.286 0.000 2.297 311 Q HA -0.095 4.247 4.340 0.004 0.000 0.204 311 Q C 1.373 177.496 176.000 0.205 0.000 0.962 311 Q CA 0.754 56.686 55.803 0.215 0.000 0.879 311 Q CB 0.037 28.868 28.738 0.155 0.000 0.947 311 Q HN 0.558 nan 8.270 nan 0.000 0.462 312 D N -0.281 120.269 120.400 0.250 0.000 2.117 312 D HA -0.173 4.469 4.640 0.004 0.000 0.197 312 D C 1.432 177.985 176.300 0.421 0.000 0.987 312 D CA 0.683 54.852 54.000 0.282 0.000 0.829 312 D CB -0.258 40.759 40.800 0.362 0.000 0.961 312 D HN 0.382 nan 8.370 nan 0.000 0.460 313 W N 1.192 122.691 121.300 0.331 0.000 2.408 313 W HA -0.094 4.568 4.660 0.004 0.000 0.311 313 W C 1.736 178.349 176.519 0.156 0.000 1.190 313 W CA 0.680 58.194 57.345 0.282 0.000 1.321 313 W CB -0.364 29.125 29.460 0.049 0.000 1.143 313 W HN -0.035 nan 8.180 nan 0.000 0.501 314 L N 0.583 121.934 121.223 0.214 0.000 2.201 314 L HA -0.119 4.224 4.340 0.004 0.000 0.212 314 L C 2.406 179.275 176.870 -0.002 0.000 1.105 314 L CA 1.127 56.012 54.840 0.076 0.000 0.775 314 L CB -0.670 41.478 42.059 0.149 0.000 0.913 314 L HN -0.144 nan 8.230 nan 0.000 0.440 315 R N -0.048 120.468 120.500 0.027 0.000 2.310 315 R HA 0.114 4.457 4.340 0.004 0.000 0.202 315 R C 1.092 177.362 176.300 -0.050 0.000 0.933 315 R CA 0.554 56.658 56.100 0.006 0.000 1.054 315 R CB 0.209 30.529 30.300 0.034 0.000 0.985 315 R HN 0.400 nan 8.270 nan 0.000 0.489 316 G N 1.534 110.258 108.800 -0.126 0.000 2.132 316 G HA2 -0.287 3.676 3.960 0.004 0.000 0.228 316 G HA3 -0.287 3.676 3.960 0.004 0.000 0.228 316 G C -0.199 174.607 174.900 -0.156 0.000 1.000 316 G CA -0.283 44.709 45.100 -0.180 0.000 0.693 316 G HN 0.228 nan 8.290 nan 0.000 0.515 317 K N 0.157 120.469 120.400 -0.148 0.000 2.319 317 K HA 0.326 4.648 4.320 0.004 0.000 0.265 317 K C 0.351 176.751 176.600 -0.333 0.000 1.000 317 K CA -0.098 56.040 56.287 -0.248 0.000 0.943 317 K CB 0.931 33.230 32.500 -0.336 0.000 0.950 317 K HN 0.401 nan 8.250 nan 0.000 0.485 318 E N 1.964 121.979 120.200 -0.307 0.000 2.197 318 E HA 0.194 4.546 4.350 0.004 0.000 0.281 318 E C -1.317 175.138 176.600 -0.241 0.000 0.995 318 E CA -0.521 55.786 56.400 -0.156 0.000 0.808 318 E CB 0.560 30.228 29.700 -0.053 0.000 1.093 318 E HN 0.228 nan 8.360 nan 0.000 0.394 319 F N 3.647 123.718 119.950 0.202 0.000 2.436 319 F HA 0.401 4.930 4.527 0.004 0.000 0.340 319 F C 0.420 176.410 175.800 0.316 0.000 1.113 319 F CA -0.754 57.431 58.000 0.307 0.000 1.022 319 F CB 1.437 40.661 39.000 0.373 0.000 1.128 319 F HN 0.220 nan 8.300 nan 0.000 0.466 320 K N 2.960 123.664 120.400 0.507 0.000 2.378 320 K HA 0.670 4.992 4.320 0.004 0.000 0.252 320 K C -1.785 174.972 176.600 0.262 0.000 0.931 320 K CA -0.594 55.895 56.287 0.336 0.000 0.794 320 K CB 2.080 34.716 32.500 0.227 0.000 1.181 320 K HN 0.831 nan 8.250 nan 0.000 0.425 321 C N 4.315 123.571 119.300 -0.074 0.000 2.369 321 C HA 0.547 5.009 4.460 0.004 0.000 0.322 321 C C -1.005 173.870 174.990 -0.191 0.000 1.258 321 C CA -0.643 58.090 59.018 -0.474 0.000 1.487 321 C CB 0.499 27.622 27.740 -1.029 0.000 2.165 321 C HN 0.976 nan 8.230 nan 0.000 0.483 322 K N 5.031 125.368 120.400 -0.105 0.000 2.274 322 K HA 0.711 5.033 4.320 0.004 0.000 0.262 322 K C -1.342 175.104 176.600 -0.257 0.000 0.961 322 K CA -0.431 55.785 56.287 -0.119 0.000 0.833 322 K CB 1.483 34.015 32.500 0.054 0.000 1.102 322 K HN 0.644 nan 8.250 nan 0.000 0.436 323 V N 5.231 124.912 119.914 -0.388 0.000 2.398 323 V HA 0.298 4.421 4.120 0.004 0.000 0.286 323 V C -0.467 175.331 176.094 -0.492 0.000 1.026 323 V CA -0.740 61.284 62.300 -0.459 0.000 0.868 323 V CB 1.295 32.864 31.823 -0.424 0.000 0.982 323 V HN 0.791 nan 8.190 nan 0.000 0.443 324 H N 4.901 123.800 119.070 -0.285 0.000 2.466 324 H HA 0.522 5.081 4.556 0.004 0.000 0.338 324 H C -0.540 174.682 175.328 -0.176 0.000 1.091 324 H CA -0.539 55.402 56.048 -0.178 0.000 1.207 324 H CB 2.157 31.844 29.762 -0.125 0.000 1.466 324 H HN 0.650 nan 8.280 nan 0.000 0.493 325 N N 0.972 119.654 118.700 -0.029 0.000 2.431 325 N HA -0.054 4.688 4.740 0.004 0.000 0.275 325 N C 0.337 175.831 175.510 -0.027 0.000 1.091 325 N CA -0.365 52.660 53.050 -0.041 0.000 0.922 325 N CB 1.988 40.430 38.487 -0.074 0.000 1.666 325 N HN 0.220 nan 8.380 nan 0.000 0.484 326 K N 1.107 121.497 120.400 -0.017 0.000 2.211 326 K HA -0.013 4.310 4.320 0.004 0.000 0.204 326 K C 1.706 178.295 176.600 -0.018 0.000 1.047 326 K CA 1.460 57.739 56.287 -0.013 0.000 0.935 326 K CB -0.589 31.906 32.500 -0.008 0.000 0.728 326 K HN 0.630 nan 8.250 nan 0.000 0.452 327 A N 0.080 122.887 122.820 -0.022 0.000 2.235 327 A HA 0.234 4.557 4.320 0.004 0.000 0.208 327 A C 0.816 178.381 177.584 -0.032 0.000 1.172 327 A CA 0.403 52.426 52.037 -0.023 0.000 0.786 327 A CB -0.350 18.638 19.000 -0.020 0.000 0.804 327 A HN 0.346 nan 8.150 nan 0.000 0.479 328 L N -0.071 121.127 121.223 -0.041 0.000 2.292 328 L HA 0.251 4.593 4.340 0.004 0.000 0.284 328 L C -1.428 175.415 176.870 -0.045 0.000 1.065 328 L CA -1.811 52.996 54.840 -0.054 0.000 0.806 328 L CB 1.388 43.399 42.059 -0.081 0.000 1.175 328 L HN 0.064 nan 8.230 nan 0.000 0.431 329 P HA -0.060 nan 4.420 nan 0.000 0.218 329 P C -0.207 177.067 177.300 -0.042 0.000 1.148 329 P CA 0.695 63.772 63.100 -0.037 0.000 0.822 329 P CB 0.353 32.031 31.700 -0.037 0.000 0.784 330 A N -2.300 120.484 122.820 -0.060 0.000 2.608 330 A HA 0.580 4.902 4.320 0.004 0.000 0.292 330 A C -3.001 174.516 177.584 -0.113 0.000 1.066 330 A CA -1.411 50.584 52.037 -0.071 0.000 0.676 330 A CB 0.208 19.169 19.000 -0.065 0.000 1.277 330 A HN -0.252 nan 8.150 nan 0.000 0.413 331 P HA 0.329 nan 4.420 nan 0.000 0.266 331 P C -0.812 176.352 177.300 -0.227 0.000 1.195 331 P CA 0.394 63.334 63.100 -0.267 0.000 0.768 331 P CB 0.265 31.744 31.700 -0.369 0.000 0.838 332 I N 2.709 123.129 120.570 -0.250 0.000 2.336 332 I HA 0.224 4.397 4.170 0.004 0.000 0.292 332 I C 0.653 176.649 176.117 -0.201 0.000 0.991 332 I CA -0.360 60.819 61.300 -0.202 0.000 1.227 332 I CB 1.057 38.939 38.000 -0.196 0.000 1.366 332 I HN 0.254 nan 8.210 nan 0.000 0.466 333 E N 6.386 126.492 120.200 -0.157 0.000 2.183 333 E HA 0.492 4.845 4.350 0.004 0.000 0.271 333 E C -1.031 175.505 176.600 -0.106 0.000 0.919 333 E CA -1.057 55.266 56.400 -0.127 0.000 0.781 333 E CB 2.051 31.684 29.700 -0.111 0.000 1.140 333 E HN 0.253 nan 8.360 nan 0.000 0.402 334 K N 1.556 121.904 120.400 -0.085 0.000 2.371 334 K HA 0.488 4.810 4.320 0.004 0.000 0.251 334 K C -0.622 175.986 176.600 0.013 0.000 0.934 334 K CA -0.650 55.604 56.287 -0.054 0.000 0.798 334 K CB 2.128 34.582 32.500 -0.077 0.000 1.204 334 K HN 0.724 nan 8.250 nan 0.000 0.427 335 T N -1.018 113.561 114.554 0.043 0.000 2.907 335 T HA 0.800 5.152 4.350 0.004 0.000 0.292 335 T C -0.239 174.549 174.700 0.148 0.000 1.043 335 T CA -0.824 61.342 62.100 0.110 0.000 1.003 335 T CB 1.478 70.389 68.868 0.072 0.000 1.084 335 T HN 0.559 nan 8.240 nan 0.000 0.483 336 I N 1.376 122.095 120.570 0.248 0.000 2.841 336 I HA 0.657 4.829 4.170 0.004 0.000 0.298 336 I C -1.267 175.068 176.117 0.362 0.000 1.304 336 I CA -0.319 61.154 61.300 0.288 0.000 1.019 336 I CB 2.126 40.325 38.000 0.331 0.000 1.282 336 I HN 1.197 nan 8.210 nan 0.000 0.432 337 S N 4.923 120.742 115.700 0.198 0.000 2.615 337 S HA 0.452 4.925 4.470 0.004 0.000 0.269 337 S C -1.093 173.240 174.600 -0.446 0.000 1.161 337 S CA -1.006 57.136 58.200 -0.096 0.000 0.817 337 S CB 1.705 64.858 63.200 -0.079 0.000 1.131 337 S HN 0.745 nan 8.310 nan 0.000 0.467 338 K N 0.591 120.351 120.400 -1.067 0.000 2.380 338 K HA 0.480 4.803 4.320 0.004 0.000 0.267 338 K C 0.499 176.933 176.600 -0.276 0.000 0.990 338 K CA 0.032 55.857 56.287 -0.770 0.000 0.946 338 K CB 0.325 32.241 32.500 -0.972 0.000 0.937 338 K HN 0.896 nan 8.250 nan 0.000 0.491 339 A N 2.154 124.898 122.820 -0.127 0.000 2.540 339 A HA 0.249 4.571 4.320 0.004 0.000 0.239 339 A C 0.295 177.901 177.584 0.038 0.000 1.061 339 A CA 0.340 52.363 52.037 -0.023 0.000 0.758 339 A CB 0.010 18.983 19.000 -0.045 0.000 0.991 339 A HN 0.911 nan 8.150 nan 0.000 0.502 340 R N 1.221 121.787 120.500 0.110 0.000 2.490 340 R HA 0.666 5.009 4.340 0.004 0.000 0.278 340 R C 0.750 177.208 176.300 0.263 0.000 1.069 340 R CA 0.349 56.524 56.100 0.126 0.000 1.080 340 R CB 0.067 30.408 30.300 0.067 0.000 1.030 340 R HN 2.865 nan 8.270 nan 0.000 0.491 341 G N -0.047 108.873 108.800 0.200 0.000 2.402 341 G HA2 0.288 4.250 3.960 0.004 0.000 0.666 341 G HA3 0.288 4.250 3.960 0.004 0.000 0.666 341 G C -0.778 174.232 174.900 0.183 0.000 1.402 341 G CA -0.265 44.916 45.100 0.135 0.000 0.920 341 G HN 1.171 nan 8.290 nan 0.000 0.651 342 Q N 0.981 120.827 119.800 0.077 0.000 2.264 342 Q HA 0.383 4.726 4.340 0.004 0.000 0.296 342 Q C -1.937 174.196 176.000 0.223 0.000 1.103 342 Q CA -0.246 55.623 55.803 0.110 0.000 0.967 342 Q CB 0.311 29.079 28.738 0.051 0.000 1.090 342 Q HN 0.404 nan 8.270 nan 0.000 0.379 343 P HA 0.061 nan 4.420 nan 0.000 0.268 343 P C -1.059 176.425 177.300 0.305 0.000 1.205 343 P CA 0.279 63.595 63.100 0.359 0.000 0.771 343 P CB 0.543 32.407 31.700 0.272 0.000 0.858 344 L N 1.759 123.200 121.223 0.364 0.000 2.365 344 L HA 0.404 4.747 4.340 0.004 0.000 0.273 344 L C 0.686 177.659 176.870 0.173 0.000 1.000 344 L CA -0.919 54.060 54.840 0.232 0.000 0.819 344 L CB 1.888 44.065 42.059 0.196 0.000 1.284 344 L HN 0.371 nan 8.230 nan 0.000 0.418 345 E N 4.485 124.750 120.200 0.109 0.000 2.338 345 E HA 0.251 4.604 4.350 0.004 0.000 0.272 345 E C -2.374 174.220 176.600 -0.010 0.000 1.029 345 E CA -1.579 54.844 56.400 0.038 0.000 0.872 345 E CB 1.088 30.823 29.700 0.058 0.000 1.015 345 E HN 0.210 nan 8.360 nan 0.000 0.417 346 P HA 0.072 nan 4.420 nan 0.000 0.271 346 P C -1.358 175.893 177.300 -0.082 0.000 1.216 346 P CA 0.053 63.123 63.100 -0.049 0.000 0.771 346 P CB 0.499 32.046 31.700 -0.256 0.000 0.864 347 K N 1.790 122.155 120.400 -0.060 0.000 2.240 347 K HA 0.458 4.780 4.320 0.004 0.000 0.271 347 K C -0.787 175.539 176.600 -0.458 0.000 1.018 347 K CA -0.777 55.364 56.287 -0.243 0.000 0.874 347 K CB 1.130 33.567 32.500 -0.106 0.000 1.098 347 K HN 0.163 nan 8.250 nan 0.000 0.458 348 V N 4.439 123.978 119.914 -0.626 0.000 2.417 348 V HA 0.403 4.525 4.120 0.004 0.000 0.291 348 V C -1.067 174.633 176.094 -0.657 0.000 1.024 348 V CA -0.851 61.149 62.300 -0.500 0.000 0.861 348 V CB 0.412 32.033 31.823 -0.337 0.000 0.985 348 V HN 0.586 nan 8.190 nan 0.000 0.436 349 Y N 1.486 121.752 120.300 -0.058 0.000 2.477 349 Y HA 0.654 5.203 4.550 -0.001 0.000 0.347 349 Y C 0.490 176.391 175.900 0.002 0.000 0.981 349 Y CA -0.989 57.099 58.100 -0.020 0.000 1.033 349 Y CB 2.241 40.700 38.460 -0.002 0.000 1.245 349 Y HN 0.663 nan 8.280 nan 0.000 0.455 350 T N 0.392 115.056 114.554 0.184 0.000 2.895 350 T HA 0.823 5.176 4.350 0.004 0.000 0.283 350 T C -0.515 174.303 174.700 0.198 0.000 1.014 350 T CA -0.825 61.385 62.100 0.184 0.000 1.037 350 T CB 1.250 70.224 68.868 0.177 0.000 1.006 350 T HN 0.596 nan 8.240 nan 0.000 0.468 351 M N 1.754 121.467 119.600 0.188 0.000 2.393 351 M HA 0.539 5.022 4.480 0.004 0.000 0.299 351 M C 0.649 176.986 176.300 0.062 0.000 1.103 351 M CA -0.870 54.509 55.300 0.131 0.000 0.910 351 M CB 2.587 35.255 32.600 0.113 0.000 1.659 351 M HN 0.991 nan 8.290 nan 0.000 0.445 352 G N 1.869 110.687 108.800 0.030 0.000 2.621 352 G HA2 0.555 4.518 3.960 0.004 0.000 0.271 352 G HA3 0.555 4.518 3.960 0.004 0.000 0.271 352 G C -2.836 171.892 174.900 -0.286 0.000 1.236 352 G CA -1.020 43.971 45.100 -0.182 0.000 0.958 352 G HN 0.343 nan 8.290 nan 0.000 0.512 353 P HA 0.257 nan 4.420 nan 0.000 0.271 353 P C -2.338 174.849 177.300 -0.189 0.000 1.216 353 P CA -0.959 61.906 63.100 -0.393 0.000 0.776 353 P CB 0.164 31.522 31.700 -0.569 0.000 0.881 354 P HA 0.070 nan 4.420 nan 0.000 0.267 354 P C 1.321 178.591 177.300 -0.050 0.000 1.200 354 P CA 0.057 63.117 63.100 -0.067 0.000 0.772 354 P CB 0.358 32.021 31.700 -0.063 0.000 0.855 355 R N 2.763 123.255 120.500 -0.014 0.000 2.105 355 R HA -0.216 4.127 4.340 0.004 0.000 0.239 355 R C 1.761 178.059 176.300 -0.003 0.000 1.135 355 R CA 2.110 58.215 56.100 0.008 0.000 0.967 355 R CB -1.925 28.388 30.300 0.021 0.000 0.861 355 R HN 0.596 nan 8.270 nan 0.000 0.442 356 E N 0.020 120.212 120.200 -0.014 0.000 2.265 356 E HA -0.138 4.215 4.350 0.004 0.000 0.196 356 E C 1.767 178.352 176.600 -0.024 0.000 0.996 356 E CA 1.341 57.731 56.400 -0.016 0.000 0.832 356 E CB -0.016 29.672 29.700 -0.021 0.000 0.756 356 E HN 0.827 nan 8.360 nan 0.000 0.491 357 E N -0.051 120.124 120.200 -0.041 0.000 2.385 357 E HA 0.004 4.357 4.350 0.004 0.000 0.194 357 E C 1.416 177.991 176.600 -0.041 0.000 1.013 357 E CA -0.006 56.360 56.400 -0.056 0.000 0.866 357 E CB 0.130 29.772 29.700 -0.097 0.000 0.832 357 E HN 0.246 nan 8.360 nan 0.000 0.500 358 L N 0.898 122.110 121.223 -0.018 0.000 2.450 358 L HA -0.124 4.218 4.340 0.004 0.000 0.224 358 L C 2.200 179.085 176.870 0.026 0.000 1.149 358 L CA 1.072 55.924 54.840 0.021 0.000 0.816 358 L CB -0.283 41.813 42.059 0.063 0.000 0.932 358 L HN 0.168 nan 8.230 nan 0.000 0.449 359 S N -2.816 112.890 115.700 0.010 0.000 2.593 359 S HA 0.105 4.578 4.470 0.004 0.000 0.217 359 S C 0.897 175.500 174.600 0.004 0.000 0.966 359 S CA -0.481 57.726 58.200 0.011 0.000 0.914 359 S CB 0.043 63.247 63.200 0.007 0.000 0.776 359 S HN 0.226 nan 8.310 nan 0.000 0.523 360 S N 0.998 116.695 115.700 -0.005 0.000 2.730 360 S HA 0.385 4.857 4.470 0.004 0.000 0.284 360 S C 1.050 175.648 174.600 -0.003 0.000 1.153 360 S CA -0.853 57.341 58.200 -0.010 0.000 0.995 360 S CB 1.467 64.651 63.200 -0.026 0.000 1.058 360 S HN 0.275 nan 8.310 nan 0.000 0.552 361 R N 0.217 120.713 120.500 -0.006 0.000 2.236 361 R HA 0.230 4.573 4.340 0.004 0.000 0.208 361 R C 0.284 176.581 176.300 -0.005 0.000 1.036 361 R CA 0.701 56.801 56.100 0.001 0.000 1.001 361 R CB -0.882 29.418 30.300 -0.000 0.000 0.896 361 R HN 0.610 nan 8.270 nan 0.000 0.464 362 S N -1.243 114.441 115.700 -0.027 0.000 2.599 362 S HA 0.705 5.178 4.470 0.004 0.000 0.287 362 S C -0.912 173.634 174.600 -0.089 0.000 1.105 362 S CA -0.202 57.967 58.200 -0.052 0.000 0.899 362 S CB 2.129 65.291 63.200 -0.063 0.000 1.100 362 S HN 0.399 nan 8.310 nan 0.000 0.482 363 V N -0.724 119.103 119.914 -0.145 0.000 3.126 363 V HA 0.875 4.998 4.120 0.004 0.000 0.314 363 V C -0.633 175.290 176.094 -0.286 0.000 1.138 363 V CA -0.796 61.370 62.300 -0.224 0.000 1.034 363 V CB 1.866 33.498 31.823 -0.318 0.000 1.075 363 V HN 0.710 nan 8.190 nan 0.000 0.442 364 S N 2.570 118.089 115.700 -0.302 0.000 2.456 364 S HA 0.735 5.207 4.470 0.004 0.000 0.316 364 S C -0.505 173.883 174.600 -0.353 0.000 1.089 364 S CA -0.515 57.511 58.200 -0.289 0.000 1.101 364 S CB 0.803 63.889 63.200 -0.190 0.000 0.995 364 S HN 0.655 nan 8.310 nan 0.000 0.468 365 L N 2.947 123.929 121.223 -0.402 0.000 2.309 365 L HA 0.548 4.890 4.340 0.004 0.000 0.282 365 L C 0.065 176.887 176.870 -0.080 0.000 1.036 365 L CA -0.501 54.148 54.840 -0.319 0.000 0.806 365 L CB 1.488 43.293 42.059 -0.423 0.000 1.220 365 L HN 0.477 nan 8.230 nan 0.000 0.429 366 T N 1.212 115.845 114.554 0.131 0.000 2.829 366 T HA 0.258 4.611 4.350 0.004 0.000 0.280 366 T C -0.798 174.155 174.700 0.422 0.000 0.999 366 T CA -0.339 61.935 62.100 0.291 0.000 0.983 366 T CB 1.583 70.585 68.868 0.223 0.000 0.968 366 T HN 0.616 nan 8.240 nan 0.000 0.446 367 c N 6.322 125.205 118.600 0.471 0.000 2.271 367 c HA 0.708 5.281 4.570 0.004 0.000 0.323 367 c C 0.102 174.293 174.090 0.169 0.000 1.245 367 c CA -0.867 55.590 56.329 0.214 0.000 1.548 367 c CB -0.994 41.467 42.510 -0.081 0.000 2.214 367 c HN 1.007 nan 8.230 nan 0.000 0.477 368 M N 7.239 126.906 119.600 0.110 0.000 2.209 368 M HA 0.612 5.095 4.480 0.004 0.000 0.355 368 M C -1.279 175.020 176.300 -0.002 0.000 1.171 368 M CA -0.052 55.181 55.300 -0.113 0.000 1.069 368 M CB 0.551 33.101 32.600 -0.083 0.000 1.622 368 M HN 0.644 nan 8.290 nan 0.000 0.459 369 I N 5.471 126.018 120.570 -0.038 0.000 2.476 369 I HA 0.364 4.537 4.170 0.004 0.000 0.281 369 I C -1.012 175.283 176.117 0.297 0.000 1.040 369 I CA -0.769 60.582 61.300 0.086 0.000 1.094 369 I CB 1.336 39.342 38.000 0.009 0.000 1.219 369 I HN 0.662 nan 8.210 nan 0.000 0.450 370 N N 3.765 122.625 118.700 0.266 0.000 2.335 370 N HA 0.550 5.293 4.740 0.004 0.000 0.304 370 N C 0.705 176.359 175.510 0.241 0.000 1.135 370 N CA -0.080 53.125 53.050 0.259 0.000 0.817 370 N CB 2.146 40.734 38.487 0.168 0.000 1.294 370 N HN 0.822 nan 8.380 nan 0.000 0.497 371 G N 0.210 109.085 108.800 0.125 0.000 2.143 371 G HA2 -0.233 3.730 3.960 0.004 0.000 0.248 371 G HA3 -0.233 3.730 3.960 0.004 0.000 0.248 371 G C -0.195 174.770 174.900 0.109 0.000 0.991 371 G CA 0.462 45.608 45.100 0.077 0.000 0.689 371 G HN 0.563 nan 8.290 nan 0.000 0.522 372 F N -1.162 118.838 119.950 0.082 0.000 2.403 372 F HA 0.870 5.398 4.527 0.002 0.000 0.326 372 F C -0.166 175.799 175.800 0.275 0.000 1.081 372 F CA -2.323 55.674 58.000 -0.006 0.000 1.041 372 F CB 1.118 39.915 39.000 -0.338 0.000 1.234 372 F HN 0.164 nan 8.300 nan 0.000 0.503 373 Y N 2.591 123.102 120.300 0.351 0.000 2.480 373 Y HA 0.439 4.991 4.550 0.004 0.000 0.329 373 Y C -2.856 173.330 175.900 0.475 0.000 1.127 373 Y CA -2.282 56.061 58.100 0.405 0.000 1.037 373 Y CB 2.309 40.919 38.460 0.250 0.000 1.320 373 Y HN 0.509 nan 8.280 nan 0.000 0.446 374 P HA 0.098 nan 4.420 nan 0.000 0.293 374 P C 0.318 177.551 177.300 -0.111 0.000 1.298 374 P CA 0.271 62.923 63.100 -0.747 0.000 0.757 374 P CB 0.831 32.162 31.700 -0.614 0.000 1.262 375 S N -2.537 112.900 115.700 -0.438 0.000 2.515 375 S HA -0.049 4.424 4.470 0.004 0.000 0.231 375 S C 0.421 175.027 174.600 0.012 0.000 0.987 375 S CA 0.233 58.190 58.200 -0.405 0.000 0.936 375 S CB -1.042 61.469 63.200 -1.149 0.000 0.766 375 S HN 0.328 nan 8.310 nan 0.000 0.528 376 D N 1.841 122.221 120.400 -0.032 0.000 2.412 376 D HA 0.372 5.014 4.640 0.004 0.000 0.257 376 D C -0.288 175.992 176.300 -0.034 0.000 1.217 376 D CA 0.554 54.537 54.000 -0.029 0.000 0.897 376 D CB 0.663 41.451 40.800 -0.020 0.000 1.132 376 D HN 0.423 nan 8.370 nan 0.000 0.493 377 I N 0.343 120.883 120.570 -0.050 0.000 2.984 377 I HA 0.211 4.384 4.170 0.004 0.000 0.303 377 I C -1.481 174.579 176.117 -0.096 0.000 1.381 377 I CA -0.495 60.743 61.300 -0.102 0.000 0.988 377 I CB 2.213 40.037 38.000 -0.294 0.000 1.307 377 I HN 0.193 nan 8.210 nan 0.000 0.460 378 S N 4.406 120.045 115.700 -0.102 0.000 2.561 378 S HA 0.810 5.282 4.470 0.004 0.000 0.303 378 S C -1.609 172.936 174.600 -0.093 0.000 1.110 378 S CA -0.404 57.758 58.200 -0.064 0.000 1.034 378 S CB 1.480 64.660 63.200 -0.034 0.000 1.010 378 S HN 0.368 nan 8.310 nan 0.000 0.482 379 V N 4.985 124.862 119.914 -0.062 0.000 2.577 379 V HA 0.630 4.752 4.120 0.004 0.000 0.303 379 V C -0.396 175.626 176.094 -0.119 0.000 1.042 379 V CA -0.610 61.609 62.300 -0.135 0.000 0.872 379 V CB 1.708 33.458 31.823 -0.121 0.000 0.998 379 V HN 0.955 nan 8.190 nan 0.000 0.423 380 E N 2.278 122.318 120.200 -0.267 0.000 2.445 380 E HA 0.601 4.954 4.350 0.004 0.000 0.273 380 E C -1.851 174.449 176.600 -0.501 0.000 0.961 380 E CA -0.791 55.419 56.400 -0.318 0.000 0.807 380 E CB 2.715 32.394 29.700 -0.035 0.000 1.362 380 E HN 0.547 nan 8.360 nan 0.000 0.453 381 W N 0.458 121.488 121.300 -0.451 0.000 2.844 381 W HA 0.430 5.093 4.660 0.005 0.000 0.340 381 W C -0.549 175.957 176.519 -0.023 0.000 1.093 381 W CA -0.262 56.957 57.345 -0.210 0.000 1.212 381 W CB 1.829 31.155 29.460 -0.224 0.000 1.422 381 W HN 0.352 nan 8.180 nan 0.000 0.515 382 E N 1.249 121.616 120.200 0.277 0.000 2.392 382 E HA 0.580 4.932 4.350 0.004 0.000 0.269 382 E C -1.407 175.326 176.600 0.223 0.000 0.924 382 E CA -1.349 55.177 56.400 0.210 0.000 0.784 382 E CB 2.419 32.194 29.700 0.125 0.000 1.292 382 E HN 0.226 nan 8.360 nan 0.000 0.447 383 K N 1.668 122.149 120.400 0.134 0.000 2.601 383 K HA 0.316 4.639 4.320 0.004 0.000 0.249 383 K C -1.057 175.538 176.600 -0.009 0.000 0.966 383 K CA -0.525 55.773 56.287 0.018 0.000 0.827 383 K CB 0.575 33.059 32.500 -0.025 0.000 1.178 383 K HN 0.552 nan 8.250 nan 0.000 0.437 384 N N 2.886 121.564 118.700 -0.037 0.000 2.740 384 N HA -0.193 4.550 4.740 0.004 0.000 0.248 384 N C 0.466 175.977 175.510 0.002 0.000 1.062 384 N CA 1.477 54.512 53.050 -0.025 0.000 0.704 384 N CB -1.456 37.009 38.487 -0.036 0.000 0.968 384 N HN 1.121 nan 8.380 nan 0.000 0.547 385 G N -2.597 106.214 108.800 0.018 0.000 2.175 385 G HA2 -0.230 3.733 3.960 0.004 0.000 0.265 385 G HA3 -0.230 3.733 3.960 0.004 0.000 0.265 385 G C 0.174 175.095 174.900 0.035 0.000 0.979 385 G CA 1.575 46.690 45.100 0.025 0.000 0.663 385 G HN 1.094 nan 8.290 nan 0.000 0.533 386 K N -0.401 120.026 120.400 0.045 0.000 2.221 386 K HA 0.977 5.300 4.320 0.004 0.000 0.258 386 K C 0.382 177.038 176.600 0.093 0.000 0.944 386 K CA 0.388 56.710 56.287 0.058 0.000 0.823 386 K CB 1.434 33.964 32.500 0.049 0.000 1.113 386 K HN 1.911 nan 8.250 nan 0.000 0.431 387 A N 2.583 125.464 122.820 0.101 0.000 2.546 387 A HA 0.371 4.693 4.320 0.004 0.000 0.243 387 A C -0.042 177.649 177.584 0.178 0.000 1.063 387 A CA -0.008 52.116 52.037 0.144 0.000 0.757 387 A CB -0.019 19.062 19.000 0.136 0.000 0.991 387 A HN 0.731 nan 8.150 nan 0.000 0.503 388 E N 1.214 121.563 120.200 0.248 0.000 2.231 388 E HA 0.211 4.564 4.350 0.004 0.000 0.277 388 E C -0.414 176.403 176.600 0.360 0.000 0.999 388 E CA -0.462 56.102 56.400 0.275 0.000 0.827 388 E CB 1.444 31.332 29.700 0.313 0.000 1.101 388 E HN 0.657 nan 8.360 nan 0.000 0.393 389 D N 0.638 121.182 120.400 0.241 0.000 2.423 389 D HA -0.054 4.588 4.640 0.004 0.000 0.212 389 D C 0.434 176.748 176.300 0.022 0.000 1.060 389 D CA 0.198 54.286 54.000 0.147 0.000 0.872 389 D CB 0.351 41.184 40.800 0.055 0.000 1.012 389 D HN 0.209 nan 8.370 nan 0.000 0.503 390 N N 1.007 119.745 118.700 0.064 0.000 3.091 390 N HA -0.001 4.741 4.740 0.004 0.000 0.301 390 N C -1.145 174.339 175.510 -0.044 0.000 1.325 390 N CA -0.114 52.917 53.050 -0.031 0.000 1.143 390 N CB -0.750 37.718 38.487 -0.032 0.000 1.450 390 N HN 0.198 nan 8.380 nan 0.000 0.542 391 Y N -1.714 118.522 120.300 -0.105 0.000 2.570 391 Y HA 0.733 5.286 4.550 0.005 0.000 0.345 391 Y C -0.722 175.167 175.900 -0.019 0.000 1.014 391 Y CA -1.174 56.841 58.100 -0.141 0.000 1.063 391 Y CB 1.324 39.658 38.460 -0.210 0.000 1.272 391 Y HN -0.292 nan 8.280 nan 0.000 0.477 392 K N 1.703 122.189 120.400 0.144 0.000 2.468 392 K HA 0.516 4.839 4.320 0.004 0.000 0.252 392 K C -1.505 175.247 176.600 0.252 0.000 0.932 392 K CA -0.740 55.610 56.287 0.105 0.000 0.794 392 K CB 2.431 34.946 32.500 0.025 0.000 1.241 392 K HN 0.939 nan 8.250 nan 0.000 0.428 393 T N 1.266 115.965 114.554 0.242 0.000 2.829 393 T HA 0.296 4.648 4.350 0.004 0.000 0.280 393 T C 0.109 174.912 174.700 0.173 0.000 0.999 393 T CA -0.638 61.618 62.100 0.259 0.000 0.983 393 T CB 1.477 70.517 68.868 0.287 0.000 0.968 393 T HN 0.667 nan 8.240 nan 0.000 0.446 394 T N 1.595 116.258 114.554 0.182 0.000 2.860 394 T HA 0.415 4.768 4.350 0.004 0.000 0.299 394 T C -2.481 172.282 174.700 0.105 0.000 1.045 394 T CA -1.479 60.701 62.100 0.135 0.000 1.071 394 T CB -0.163 68.801 68.868 0.160 0.000 0.985 394 T HN 0.186 nan 8.240 nan 0.000 0.537 395 P HA 0.346 nan 4.420 nan 0.000 0.270 395 P C -0.507 176.815 177.300 0.037 0.000 1.223 395 P CA -0.384 62.746 63.100 0.049 0.000 0.785 395 P CB 0.063 31.783 31.700 0.032 0.000 0.923 396 A N 1.814 124.666 122.820 0.053 0.000 2.462 396 A HA 0.369 4.692 4.320 0.004 0.000 0.243 396 A C -0.257 177.327 177.584 -0.000 0.000 1.076 396 A CA -0.002 52.071 52.037 0.060 0.000 0.773 396 A CB -0.141 18.925 19.000 0.109 0.000 1.010 396 A HN 0.356 nan 8.150 nan 0.000 0.493 397 V N 3.438 123.236 119.914 -0.193 0.000 2.495 397 V HA 0.275 4.397 4.120 0.004 0.000 0.298 397 V C -0.167 175.841 176.094 -0.144 0.000 1.031 397 V CA -0.676 61.470 62.300 -0.256 0.000 0.871 397 V CB 1.471 32.870 31.823 -0.708 0.000 0.988 397 V HN 0.844 nan 8.190 nan 0.000 0.432 398 L N 4.437 125.607 121.223 -0.088 0.000 2.500 398 L HA 0.311 4.653 4.340 0.004 0.000 0.272 398 L C 0.180 176.969 176.870 -0.136 0.000 1.149 398 L CA 0.837 55.450 54.840 -0.379 0.000 0.897 398 L CB 0.187 42.085 42.059 -0.270 0.000 1.178 398 L HN 0.682 nan 8.230 nan 0.000 0.473 399 D N 1.458 121.784 120.400 -0.124 0.000 2.423 399 D HA 0.170 4.812 4.640 0.004 0.000 0.255 399 D C 1.102 177.383 176.300 -0.031 0.000 1.174 399 D CA 0.463 54.498 54.000 0.059 0.000 1.008 399 D CB 1.779 42.644 40.800 0.109 0.000 1.101 399 D HN 0.659 nan 8.370 nan 0.000 0.516 400 S N 0.031 115.726 115.700 -0.009 0.000 2.442 400 S HA -0.195 4.278 4.470 0.004 0.000 0.236 400 S C 0.951 175.524 174.600 -0.046 0.000 1.007 400 S CA 1.184 59.368 58.200 -0.026 0.000 0.965 400 S CB -0.164 63.025 63.200 -0.019 0.000 0.773 400 S HN 0.583 nan 8.310 nan 0.000 0.504 401 D N -0.024 120.343 120.400 -0.055 0.000 2.340 401 D HA 0.286 4.929 4.640 0.004 0.000 0.217 401 D C 1.357 177.602 176.300 -0.092 0.000 1.081 401 D CA 0.491 54.453 54.000 -0.062 0.000 0.842 401 D CB -0.395 40.376 40.800 -0.048 0.000 0.934 401 D HN 0.559 nan 8.370 nan 0.000 0.511 402 G N 0.188 108.914 108.800 -0.123 0.000 2.195 402 G HA2 -0.284 3.678 3.960 0.004 0.000 0.246 402 G HA3 -0.284 3.678 3.960 0.004 0.000 0.246 402 G C 0.472 175.252 174.900 -0.201 0.000 0.984 402 G CA 0.433 45.432 45.100 -0.168 0.000 0.633 402 G HN 0.810 nan 8.290 nan 0.000 0.525 403 S N -0.707 114.897 115.700 -0.159 0.000 2.713 403 S HA 0.808 5.281 4.470 0.004 0.000 0.277 403 S C -0.192 174.215 174.600 -0.321 0.000 1.168 403 S CA -0.642 57.500 58.200 -0.097 0.000 0.994 403 S CB 1.501 64.686 63.200 -0.025 0.000 1.054 403 S HN 0.456 nan 8.310 nan 0.000 0.555 404 Y N 0.128 120.225 120.300 -0.338 0.000 2.509 404 Y HA 0.681 5.233 4.550 0.004 0.000 0.341 404 Y C -0.137 175.306 175.900 -0.761 0.000 1.038 404 Y CA -1.057 56.686 58.100 -0.595 0.000 1.089 404 Y CB 1.668 39.621 38.460 -0.845 0.000 1.241 404 Y HN 0.814 nan 8.280 nan 0.000 0.468 405 F N 1.381 121.163 119.950 -0.280 0.000 2.629 405 F HA 0.918 5.450 4.527 0.007 0.000 0.316 405 F C -1.980 173.942 175.800 0.204 0.000 1.081 405 F CA -1.414 56.569 58.000 -0.028 0.000 0.954 405 F CB 1.416 40.410 39.000 -0.011 0.000 1.337 405 F HN 0.309 nan 8.300 nan 0.000 0.474 406 L N -0.303 121.123 121.223 0.339 0.000 2.765 406 L HA 0.724 5.067 4.340 0.004 0.000 0.263 406 L C -2.301 174.704 176.870 0.226 0.000 1.068 406 L CA -1.554 53.418 54.840 0.220 0.000 0.903 406 L CB 1.266 43.461 42.059 0.226 0.000 1.512 406 L HN 0.749 nan 8.230 nan 0.000 0.404 407 Y N -0.766 119.688 120.300 0.256 0.000 2.499 407 Y HA 0.798 5.350 4.550 0.005 0.000 0.347 407 Y C 0.037 176.068 175.900 0.219 0.000 0.987 407 Y CA -0.493 57.752 58.100 0.241 0.000 1.044 407 Y CB 2.507 41.104 38.460 0.228 0.000 1.245 407 Y HN 0.797 nan 8.280 nan 0.000 0.461 408 S N 2.363 118.312 115.700 0.414 0.000 2.500 408 S HA 0.543 5.015 4.470 0.004 0.000 0.301 408 S C -1.335 173.565 174.600 0.500 0.000 1.092 408 S CA -0.830 57.644 58.200 0.457 0.000 1.030 408 S CB 0.772 64.268 63.200 0.492 0.000 1.031 408 S HN 0.624 nan 8.310 nan 0.000 0.483 409 K N 4.088 124.676 120.400 0.313 0.000 2.358 409 K HA 0.555 4.878 4.320 0.004 0.000 0.260 409 K C -1.527 174.964 176.600 -0.182 0.000 0.956 409 K CA -0.793 55.539 56.287 0.074 0.000 0.834 409 K CB 1.084 33.604 32.500 0.034 0.000 1.102 409 K HN 0.520 nan 8.250 nan 0.000 0.431 410 L N 3.370 124.219 121.223 -0.624 0.000 2.272 410 L HA 0.410 4.753 4.340 0.004 0.000 0.289 410 L C -1.032 175.524 176.870 -0.522 0.000 1.032 410 L CA 0.205 54.545 54.840 -0.833 0.000 0.810 410 L CB 1.715 42.728 42.059 -1.743 0.000 1.205 410 L HN 0.536 nan 8.230 nan 0.000 0.422 411 S N 4.597 120.101 115.700 -0.326 0.000 2.475 411 S HA 0.693 5.166 4.470 0.004 0.000 0.281 411 S C -0.510 173.954 174.600 -0.227 0.000 1.198 411 S CA -0.464 57.587 58.200 -0.248 0.000 1.063 411 S CB 1.037 64.145 63.200 -0.154 0.000 0.972 411 S HN 0.673 nan 8.310 nan 0.000 0.486 412 V N 1.537 121.306 119.914 -0.242 0.000 2.876 412 V HA 0.714 4.837 4.120 0.004 0.000 0.312 412 V C -3.175 172.881 176.094 -0.064 0.000 1.085 412 V CA -3.251 58.953 62.300 -0.158 0.000 0.945 412 V CB 1.573 33.209 31.823 -0.312 0.000 1.017 412 V HN 0.459 nan 8.190 nan 0.000 0.428 413 P HA 0.197 nan 4.420 nan 0.000 0.264 413 P C 0.989 178.343 177.300 0.090 0.000 1.193 413 P CA 0.401 63.530 63.100 0.048 0.000 0.763 413 P CB 0.604 32.348 31.700 0.073 0.000 0.810 414 T N 1.043 115.640 114.554 0.073 0.000 2.737 414 T HA -0.187 4.165 4.350 0.004 0.000 0.269 414 T C 1.808 176.618 174.700 0.182 0.000 1.040 414 T CA 2.223 64.398 62.100 0.125 0.000 1.142 414 T CB -0.689 68.229 68.868 0.082 0.000 0.861 414 T HN 0.575 nan 8.240 nan 0.000 0.456 415 S N 1.897 117.674 115.700 0.129 0.000 2.383 415 S HA -0.171 4.301 4.470 0.004 0.000 0.229 415 S C 1.867 176.555 174.600 0.145 0.000 1.030 415 S CA 1.135 59.404 58.200 0.115 0.000 1.002 415 S CB -0.436 62.811 63.200 0.079 0.000 0.829 415 S HN 0.613 nan 8.310 nan 0.000 0.467 416 E N 0.176 120.497 120.200 0.201 0.000 2.072 416 E HA -0.087 4.265 4.350 0.004 0.000 0.191 416 E C 1.795 178.623 176.600 0.381 0.000 0.985 416 E CA 0.944 57.508 56.400 0.273 0.000 0.801 416 E CB -0.250 29.676 29.700 0.376 0.000 0.750 416 E HN 0.761 nan 8.360 nan 0.000 0.452 417 W N 1.832 123.260 121.300 0.214 0.000 2.378 417 W HA -0.200 4.461 4.660 0.002 0.000 0.313 417 W C 1.734 178.335 176.519 0.138 0.000 1.197 417 W CA 1.068 58.536 57.345 0.204 0.000 1.304 417 W CB 0.045 29.541 29.460 0.061 0.000 1.148 417 W HN 0.044 nan 8.180 nan 0.000 0.494 418 Q N 0.618 120.480 119.800 0.105 0.000 2.170 418 Q HA -0.215 4.128 4.340 0.004 0.000 0.203 418 Q C 2.163 178.110 176.000 -0.089 0.000 0.976 418 Q CA 2.072 57.855 55.803 -0.033 0.000 0.858 418 Q CB -0.641 28.145 28.738 0.080 0.000 0.907 418 Q HN 0.599 nan 8.270 nan 0.000 0.433 419 R N -0.624 119.856 120.500 -0.034 0.000 2.299 419 R HA 0.110 4.452 4.340 0.004 0.000 0.197 419 R C 0.841 177.090 176.300 -0.086 0.000 0.971 419 R CA 1.002 57.077 56.100 -0.042 0.000 1.030 419 R CB 0.152 30.451 30.300 -0.002 0.000 0.932 419 R HN 0.161 nan 8.270 nan 0.000 0.477 420 G N 1.112 109.823 108.800 -0.148 0.000 2.138 420 G HA2 -0.192 3.771 3.960 0.004 0.000 0.193 420 G HA3 -0.192 3.771 3.960 0.004 0.000 0.193 420 G C -0.892 173.918 174.900 -0.149 0.000 0.998 420 G CA -0.076 44.911 45.100 -0.189 0.000 0.668 420 G HN 0.413 nan 8.290 nan 0.000 0.516 421 D N -0.063 120.270 120.400 -0.112 0.000 2.449 421 D HA 0.383 5.026 4.640 0.004 0.000 0.236 421 D C 0.734 176.837 176.300 -0.328 0.000 1.149 421 D CA 0.259 54.113 54.000 -0.242 0.000 0.878 421 D CB 1.501 42.102 40.800 -0.332 0.000 1.198 421 D HN 0.175 nan 8.370 nan 0.000 0.446 422 V N 3.082 122.772 119.914 -0.375 0.000 2.394 422 V HA 0.347 4.470 4.120 0.004 0.000 0.282 422 V C -0.251 175.648 176.094 -0.324 0.000 1.031 422 V CA -0.551 61.630 62.300 -0.199 0.000 0.881 422 V CB 0.289 32.064 31.823 -0.080 0.000 0.982 422 V HN 0.299 nan 8.190 nan 0.000 0.451 423 F N 1.892 121.974 119.950 0.220 0.000 2.480 423 F HA 0.677 5.206 4.527 0.003 0.000 0.329 423 F C 0.569 176.536 175.800 0.279 0.000 1.091 423 F CA -0.543 57.629 58.000 0.286 0.000 0.972 423 F CB 2.168 41.390 39.000 0.369 0.000 1.150 423 F HN 0.301 nan 8.300 nan 0.000 0.467 424 T N 1.432 116.233 114.554 0.412 0.000 2.848 424 T HA 0.390 4.743 4.350 0.004 0.000 0.285 424 T C -1.081 173.564 174.700 -0.091 0.000 0.995 424 T CA -0.685 61.503 62.100 0.147 0.000 0.970 424 T CB 0.900 69.814 68.868 0.077 0.000 0.976 424 T HN 0.815 nan 8.240 nan 0.000 0.441 425 c N 3.186 121.494 118.600 -0.488 0.000 2.251 425 c HA 0.853 5.425 4.570 0.004 0.000 0.323 425 c C 0.603 174.331 174.090 -0.604 0.000 1.241 425 c CA -1.016 54.692 56.329 -1.034 0.000 1.601 425 c CB -1.032 40.467 42.510 -1.684 0.000 2.251 425 c HN 0.855 nan 8.230 nan 0.000 0.488 426 S N 3.549 118.948 115.700 -0.502 0.000 2.565 426 S HA 0.859 5.332 4.470 0.004 0.000 0.290 426 S C -0.718 173.631 174.600 -0.418 0.000 1.150 426 S CA -0.530 57.423 58.200 -0.411 0.000 1.058 426 S CB 1.442 64.546 63.200 -0.159 0.000 1.032 426 S HN 1.063 nan 8.310 nan 0.000 0.510 427 V N 3.452 123.063 119.914 -0.505 0.000 2.686 427 V HA 0.485 4.608 4.120 0.004 0.000 0.306 427 V C -0.578 175.345 176.094 -0.285 0.000 1.065 427 V CA -0.628 61.456 62.300 -0.360 0.000 0.894 427 V CB 1.822 33.431 31.823 -0.355 0.000 1.004 427 V HN 0.992 nan 8.190 nan 0.000 0.424 428 M N 5.021 124.544 119.600 -0.127 0.000 2.311 428 M HA 0.619 5.101 4.480 0.004 0.000 0.325 428 M C -1.001 175.294 176.300 -0.009 0.000 1.061 428 M CA -0.404 54.888 55.300 -0.013 0.000 0.957 428 M CB 1.828 34.462 32.600 0.056 0.000 1.646 428 M HN 0.816 nan 8.290 nan 0.000 0.434 429 H N 2.117 121.137 119.070 -0.084 0.000 3.079 429 H HA 0.136 4.695 4.556 0.006 0.000 0.356 429 H C -0.296 175.005 175.328 -0.046 0.000 1.221 429 H CA -0.236 55.751 56.048 -0.101 0.000 1.185 429 H CB 1.868 31.548 29.762 -0.136 0.000 1.882 429 H HN 0.931 nan 8.280 nan 0.000 0.543 430 E N 1.722 121.648 120.200 -0.456 0.000 2.268 430 E HA -0.018 4.334 4.350 0.004 0.000 0.195 430 E C 1.013 177.735 176.600 0.204 0.000 0.995 430 E CA 0.952 57.208 56.400 -0.240 0.000 0.836 430 E CB 0.160 29.691 29.700 -0.282 0.000 0.763 430 E HN 0.430 nan 8.360 nan 0.000 0.491 431 A N 1.139 124.201 122.820 0.403 0.000 2.218 431 A HA 0.218 4.540 4.320 0.004 0.000 0.209 431 A C 1.019 178.769 177.584 0.276 0.000 1.168 431 A CA -0.178 52.074 52.037 0.360 0.000 0.804 431 A CB -0.145 19.088 19.000 0.387 0.000 0.834 431 A HN 0.137 nan 8.150 nan 0.000 0.482 432 L N 0.084 121.478 121.223 0.286 0.000 2.395 432 L HA 0.184 4.527 4.340 0.004 0.000 0.269 432 L C 0.929 177.918 176.870 0.198 0.000 1.133 432 L CA -0.719 54.239 54.840 0.198 0.000 0.812 432 L CB 0.502 42.647 42.059 0.144 0.000 1.125 432 L HN 0.409 nan 8.230 nan 0.000 0.452 433 H N 4.673 123.784 119.070 0.068 0.000 3.034 433 H HA -0.087 4.473 4.556 0.005 0.000 0.324 433 H C 0.203 175.542 175.328 0.019 0.000 1.015 433 H CA 0.321 56.385 56.048 0.026 0.000 1.429 433 H CB 0.524 30.297 29.762 0.018 0.000 1.429 433 H HN 0.664 nan 8.280 nan 0.000 0.585 434 N N 3.524 121.894 118.700 -0.549 0.000 2.713 434 N HA -0.256 4.486 4.740 0.004 0.000 0.251 434 N C -0.097 175.325 175.510 -0.147 0.000 1.117 434 N CA 1.585 54.367 53.050 -0.448 0.000 0.770 434 N CB -1.963 36.270 38.487 -0.423 0.000 1.137 434 N HN 0.937 nan 8.380 nan 0.000 0.566 435 H N -3.783 115.286 119.070 -0.001 0.000 2.921 435 H HA -0.261 4.297 4.556 0.003 0.000 0.281 435 H C -0.402 174.995 175.328 0.115 0.000 1.165 435 H CA 1.423 57.502 56.048 0.053 0.000 1.151 435 H CB -1.371 28.409 29.762 0.029 0.000 1.311 435 H HN 0.583 nan 8.280 nan 0.000 0.361 436 Y N -0.297 120.036 120.300 0.055 0.000 2.479 436 Y HA 0.513 5.066 4.550 0.005 0.000 0.338 436 Y C -0.635 175.262 175.900 -0.005 0.000 1.055 436 Y CA -0.221 57.883 58.100 0.008 0.000 1.023 436 Y CB 2.397 40.846 38.460 -0.018 0.000 1.287 436 Y HN 0.112 nan 8.280 nan 0.000 0.447 437 T N 4.710 118.865 114.554 -0.665 0.000 2.821 437 T HA 0.555 4.908 4.350 0.004 0.000 0.306 437 T C -1.996 172.250 174.700 -0.758 0.000 1.313 437 T CA -0.589 61.212 62.100 -0.498 0.000 1.012 437 T CB 1.647 70.371 68.868 -0.240 0.000 1.298 437 T HN 0.812 nan 8.240 nan 0.000 0.502 438 Q N 1.657 121.219 119.800 -0.398 0.000 2.418 438 Q HA 0.763 5.105 4.340 0.004 0.000 0.282 438 Q C -1.858 174.035 176.000 -0.179 0.000 1.044 438 Q CA -1.220 54.398 55.803 -0.310 0.000 0.813 438 Q CB 2.039 30.683 28.738 -0.156 0.000 1.428 438 Q HN 0.255 nan 8.270 nan 0.000 0.402 439 K N 1.234 121.529 120.400 -0.176 0.000 2.468 439 K HA 0.582 4.905 4.320 0.004 0.000 0.252 439 K C -1.236 175.339 176.600 -0.041 0.000 0.932 439 K CA -0.685 55.542 56.287 -0.099 0.000 0.794 439 K CB 2.412 34.841 32.500 -0.118 0.000 1.241 439 K HN 0.748 nan 8.250 nan 0.000 0.428 440 S N 1.660 117.380 115.700 0.034 0.000 2.681 440 S HA 0.696 5.169 4.470 0.004 0.000 0.299 440 S C -0.485 174.222 174.600 0.177 0.000 1.113 440 S CA -0.799 57.466 58.200 0.108 0.000 1.013 440 S CB 1.401 64.654 63.200 0.089 0.000 1.076 440 S HN 0.607 nan 8.310 nan 0.000 0.534 441 I N 1.438 122.180 120.570 0.287 0.000 2.841 441 I HA 0.578 4.751 4.170 0.004 0.000 0.298 441 I C -1.360 175.031 176.117 0.457 0.000 1.304 441 I CA -0.017 61.501 61.300 0.362 0.000 1.019 441 I CB 1.873 40.131 38.000 0.429 0.000 1.282 441 I HN 0.856 nan 8.210 nan 0.000 0.432 442 S N 5.617 121.503 115.700 0.310 0.000 2.588 442 S HA 0.519 4.992 4.470 0.004 0.000 0.269 442 S C -0.896 173.476 174.600 -0.380 0.000 1.157 442 S CA -1.017 57.173 58.200 -0.016 0.000 0.824 442 S CB 1.763 64.932 63.200 -0.052 0.000 1.126 442 S HN 0.845 nan 8.310 nan 0.000 0.464 443 R N 1.166 121.052 120.500 -1.024 0.000 2.570 443 R HA 0.343 4.685 4.340 0.004 0.000 0.277 443 R C 0.568 176.713 176.300 -0.259 0.000 1.039 443 R CA 0.395 56.025 56.100 -0.783 0.000 1.065 443 R CB 0.258 29.982 30.300 -0.960 0.000 0.964 443 R HN 0.888 nan 8.270 nan 0.000 0.428 444 S N 0.000 115.656 115.700 -0.073 0.000 2.498 444 S HA 0.000 4.472 4.470 0.004 0.000 0.327 444 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 444 S CB 0.000 63.226 63.200 0.043 0.000 0.593 444 S HN 0.000 nan 8.310 nan 0.000 0.517