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 3pcf_1_M DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFE 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 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.300 177.300 -0.000 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 302 A N -0.308 122.511 122.820 -0.002 0.000 2.483 302 A HA 0.560 4.881 4.320 0.002 0.000 0.238 302 A C 0.429 178.018 177.584 0.008 0.000 1.070 302 A CA 0.908 52.947 52.037 0.004 0.000 0.770 302 A CB -0.493 18.509 19.000 0.002 0.000 1.008 302 A HN 0.987 nan 8.150 nan 0.000 0.497 303 Q N 1.034 120.841 119.800 0.012 0.000 2.353 303 Q HA 0.490 4.831 4.340 0.002 0.000 0.268 303 Q C -0.654 175.355 176.000 0.016 0.000 1.045 303 Q CA -0.270 55.539 55.803 0.009 0.000 0.811 303 Q CB 1.231 29.970 28.738 0.002 0.000 1.305 303 Q HN 0.872 nan 8.270 nan 0.000 0.447 304 D N 1.166 121.574 120.400 0.013 0.000 2.600 304 D HA 0.065 4.706 4.640 0.002 0.000 0.226 304 D C 0.437 176.732 176.300 -0.008 0.000 1.119 304 D CA 0.348 54.357 54.000 0.015 0.000 1.051 304 D CB -0.086 40.724 40.800 0.017 0.000 1.106 304 D HN 0.664 nan 8.370 nan 0.000 0.491 305 N N -0.250 118.439 118.700 -0.018 0.000 2.322 305 N HA 0.057 4.798 4.740 0.002 0.000 0.181 305 N C -0.102 175.350 175.510 -0.097 0.000 1.088 305 N CA -0.347 52.672 53.050 -0.051 0.000 0.885 305 N CB 0.579 39.039 38.487 -0.045 0.000 1.013 305 N HN -0.037 nan 8.380 nan 0.000 0.472 306 S N -0.149 115.483 115.700 -0.113 0.000 2.664 306 S HA 0.584 5.055 4.470 0.002 0.000 0.304 306 S C -0.601 173.836 174.600 -0.271 0.000 1.099 306 S CA -0.853 57.192 58.200 -0.258 0.000 1.003 306 S CB 1.637 64.586 63.200 -0.417 0.000 1.092 306 S HN 0.059 nan 8.310 nan 0.000 0.525 307 R N 0.639 120.891 120.500 -0.413 0.000 2.750 307 R HA 0.553 4.894 4.340 0.002 0.000 0.281 307 R C -1.717 174.306 176.300 -0.461 0.000 0.972 307 R CA -0.514 55.427 56.100 -0.265 0.000 0.912 307 R CB 0.982 31.188 30.300 -0.156 0.000 1.187 307 R HN 0.540 nan 8.270 nan 0.000 0.464 308 F N 0.510 120.477 119.950 0.028 0.000 2.482 308 F HA 0.319 4.846 4.527 0.001 0.000 0.331 308 F C 0.626 176.451 175.800 0.043 0.000 1.115 308 F CA -1.088 56.940 58.000 0.047 0.000 0.955 308 F CB 1.552 40.576 39.000 0.040 0.000 1.136 308 F HN 0.017 nan 8.300 nan 0.000 0.452 309 V N 4.901 124.931 119.914 0.193 0.000 2.752 309 V HA -0.135 3.986 4.120 0.002 0.000 0.306 309 V C 0.615 176.772 176.094 0.105 0.000 1.099 309 V CA -0.039 62.322 62.300 0.101 0.000 1.240 309 V CB -0.416 31.410 31.823 0.006 0.000 0.887 309 V HN 0.334 nan 8.190 nan 0.000 0.499 310 I N 5.463 126.079 120.570 0.078 0.000 2.710 310 I HA 0.102 4.273 4.170 0.002 0.000 0.286 310 I C 1.103 177.261 176.117 0.070 0.000 1.181 310 I CA 0.283 61.627 61.300 0.074 0.000 1.430 310 I CB -0.270 37.767 38.000 0.061 0.000 1.367 310 I HN 0.633 nan 8.210 nan 0.000 0.577 311 R N 3.429 123.980 120.500 0.086 0.000 2.590 311 R HA 0.021 4.362 4.340 0.002 0.000 0.274 311 R C -0.082 176.300 176.300 0.137 0.000 1.061 311 R CA -0.329 55.848 56.100 0.128 0.000 1.081 311 R CB 0.355 30.728 30.300 0.122 0.000 0.984 311 R HN 0.466 nan 8.270 nan 0.000 0.448 312 D N 2.077 122.588 120.400 0.184 0.000 2.411 312 D HA 0.069 4.710 4.640 0.002 0.000 0.225 312 D C 0.359 176.835 176.300 0.294 0.000 1.156 312 D CA -0.191 53.910 54.000 0.168 0.000 0.874 312 D CB 0.673 41.524 40.800 0.084 0.000 1.034 312 D HN 0.341 nan 8.370 nan 0.000 0.502 313 R N 2.496 123.122 120.500 0.211 0.000 2.323 313 R HA 0.109 4.450 4.340 0.002 0.000 0.198 313 R C 0.832 177.243 176.300 0.186 0.000 0.988 313 R CA 0.238 56.459 56.100 0.202 0.000 1.041 313 R CB 0.306 30.682 30.300 0.126 0.000 0.926 313 R HN 0.343 nan 8.270 nan 0.000 0.476 314 N N -0.698 118.116 118.700 0.190 0.000 2.254 314 N HA -0.078 4.664 4.740 0.002 0.000 0.190 314 N C 0.715 176.353 175.510 0.213 0.000 1.107 314 N CA 0.289 53.436 53.050 0.161 0.000 0.869 314 N CB 0.301 38.865 38.487 0.128 0.000 0.983 314 N HN 0.384 nan 8.380 nan 0.000 0.487 315 W N 1.884 123.194 121.300 0.017 0.000 2.539 315 W HA 0.040 4.700 4.660 -0.000 0.000 0.299 315 W C 0.497 176.962 176.519 -0.090 0.000 1.165 315 W CA 0.647 57.956 57.345 -0.062 0.000 1.400 315 W CB -0.207 29.181 29.460 -0.120 0.000 1.123 315 W HN -0.033 nan 8.180 nan 0.000 0.533 316 H N 1.627 120.793 119.070 0.160 0.000 2.745 316 H HA 0.073 4.631 4.556 0.002 0.000 0.373 316 H C -1.770 173.558 175.328 -0.000 0.000 1.226 316 H CA -0.518 55.556 56.048 0.043 0.000 1.435 316 H CB -0.043 29.779 29.762 0.100 0.000 1.461 316 H HN -0.097 nan 8.280 nan 0.000 0.616 317 P HA 0.049 nan 4.420 nan 0.000 0.274 317 P C 0.070 177.430 177.300 0.101 0.000 1.231 317 P CA -0.416 62.727 63.100 0.072 0.000 0.790 317 P CB 1.173 32.912 31.700 0.064 0.000 0.951 318 K N 0.973 121.419 120.400 0.077 0.000 2.102 318 K HA 0.335 4.656 4.320 0.002 0.000 0.244 318 K C 1.500 178.143 176.600 0.072 0.000 1.021 318 K CA -0.402 55.928 56.287 0.072 0.000 0.913 318 K CB 0.327 32.862 32.500 0.057 0.000 1.062 318 K HN 0.435 nan 8.250 nan 0.000 0.485 319 A N 0.926 123.780 122.820 0.057 0.000 1.873 319 A HA -0.086 4.235 4.320 0.002 0.000 0.215 319 A C 0.729 178.340 177.584 0.045 0.000 1.186 319 A CA 1.026 53.092 52.037 0.049 0.000 0.616 319 A CB -0.130 18.889 19.000 0.032 0.000 0.823 319 A HN 0.387 nan 8.150 nan 0.000 0.442 320 L N 1.744 122.990 121.223 0.039 0.000 2.262 320 L HA 0.489 4.830 4.340 0.002 0.000 0.288 320 L C -0.245 176.653 176.870 0.047 0.000 1.035 320 L CA 0.668 55.527 54.840 0.031 0.000 0.820 320 L CB 1.006 43.077 42.059 0.020 0.000 1.204 320 L HN 0.239 nan 8.230 nan 0.000 0.424 321 T N 2.621 117.213 114.554 0.064 0.000 3.296 321 T HA 0.356 4.707 4.350 0.002 0.000 0.333 321 T C -2.009 172.750 174.700 0.099 0.000 1.280 321 T CA -1.274 60.878 62.100 0.087 0.000 1.558 321 T CB 0.821 69.762 68.868 0.122 0.000 0.929 321 T HN 0.337 nan 8.240 nan 0.000 0.596 322 P HA -0.214 nan 4.420 nan 0.000 0.222 322 P C 1.138 178.474 177.300 0.061 0.000 1.155 322 P CA 1.424 64.548 63.100 0.041 0.000 0.890 322 P CB 0.090 31.803 31.700 0.022 0.000 0.790 323 D N -2.945 117.503 120.400 0.081 0.000 2.263 323 D HA -0.148 4.493 4.640 0.002 0.000 0.208 323 D C 0.610 177.009 176.300 0.165 0.000 0.971 323 D CA 0.863 54.912 54.000 0.081 0.000 0.867 323 D CB -0.522 40.313 40.800 0.059 0.000 0.929 323 D HN 0.256 nan 8.370 nan 0.000 0.492 324 Y N 2.338 122.672 120.300 0.056 0.000 2.804 324 Y HA 0.189 4.740 4.550 0.002 0.000 0.330 324 Y C 1.037 176.988 175.900 0.086 0.000 1.092 324 Y CA -1.283 56.895 58.100 0.129 0.000 1.315 324 Y CB -0.292 38.255 38.460 0.145 0.000 1.188 324 Y HN -0.258 nan 8.280 nan 0.000 0.512 325 K N 1.260 121.726 120.400 0.111 0.000 2.077 325 K HA -0.213 4.108 4.320 0.002 0.000 0.213 325 K C 1.634 178.133 176.600 -0.169 0.000 1.051 325 K CA 2.434 58.697 56.287 -0.040 0.000 0.929 325 K CB -0.121 32.359 32.500 -0.034 0.000 0.715 325 K HN 0.521 nan 8.250 nan 0.000 0.451 326 T N 0.843 115.203 114.554 -0.323 0.000 2.788 326 T HA -0.169 4.182 4.350 0.002 0.000 0.268 326 T C 2.107 176.594 174.700 -0.356 0.000 1.044 326 T CA 1.625 63.527 62.100 -0.331 0.000 1.139 326 T CB -0.375 68.312 68.868 -0.302 0.000 0.867 326 T HN 0.448 nan 8.240 nan 0.000 0.454 327 S N 1.487 116.871 115.700 -0.528 0.000 2.419 327 S HA -0.101 4.370 4.470 0.002 0.000 0.235 327 S C 2.007 176.532 174.600 -0.125 0.000 1.019 327 S CA 0.744 58.779 58.200 -0.275 0.000 0.982 327 S CB -0.878 62.219 63.200 -0.172 0.000 0.789 327 S HN 0.529 nan 8.310 nan 0.000 0.490 328 I N 2.016 122.519 120.570 -0.111 0.000 2.127 328 I HA -0.183 3.988 4.170 0.002 0.000 0.241 328 I C 2.991 179.079 176.117 -0.048 0.000 1.075 328 I CA 1.586 62.851 61.300 -0.058 0.000 1.334 328 I CB -0.572 37.401 38.000 -0.046 0.000 1.040 328 I HN 0.489 nan 8.210 nan 0.000 0.405 329 A N 0.178 122.964 122.820 -0.057 0.000 2.169 329 A HA 0.025 4.346 4.320 0.002 0.000 0.212 329 A C 1.821 179.380 177.584 -0.041 0.000 1.153 329 A CA 0.508 52.520 52.037 -0.042 0.000 0.756 329 A CB -0.262 18.714 19.000 -0.040 0.000 0.813 329 A HN 0.361 nan 8.150 nan 0.000 0.471 330 R N 0.562 121.029 120.500 -0.056 0.000 2.609 330 R HA 0.180 4.521 4.340 0.002 0.000 0.326 330 R C -0.510 175.772 176.300 -0.029 0.000 1.090 330 R CA 0.417 56.490 56.100 -0.044 0.000 1.072 330 R CB 0.290 30.559 30.300 -0.053 0.000 1.330 330 R HN 0.455 nan 8.270 nan 0.000 0.572 331 S N 0.080 115.766 115.700 -0.023 0.000 2.521 331 S HA 0.589 5.060 4.470 0.002 0.000 0.295 331 S C -2.522 172.076 174.600 -0.004 0.000 1.098 331 S CA -1.746 56.449 58.200 -0.008 0.000 0.999 331 S CB 2.130 65.328 63.200 -0.005 0.000 1.034 331 S HN -0.113 nan 8.310 nan 0.000 0.483 332 P HA 0.378 nan 4.420 nan 0.000 0.272 332 P C 0.144 177.447 177.300 0.005 0.000 1.223 332 P CA -0.605 62.497 63.100 0.003 0.000 0.784 332 P CB 0.528 32.232 31.700 0.007 0.000 0.923 333 R N -0.273 120.230 120.500 0.004 0.000 2.335 333 R HA 0.158 4.499 4.340 0.002 0.000 0.210 333 R C 0.399 176.703 176.300 0.007 0.000 0.892 333 R CA 0.273 56.376 56.100 0.005 0.000 1.048 333 R CB 0.326 30.627 30.300 0.003 0.000 1.067 333 R HN 0.562 nan 8.270 nan 0.000 0.524 334 Q N 0.254 120.058 119.800 0.008 0.000 2.214 334 Q HA 0.492 4.833 4.340 0.002 0.000 0.251 334 Q C -0.330 175.677 176.000 0.012 0.000 0.936 334 Q CA -0.500 55.308 55.803 0.009 0.000 0.894 334 Q CB 1.623 30.365 28.738 0.008 0.000 1.252 334 Q HN 0.036 nan 8.270 nan 0.000 0.448 335 A N 1.924 124.752 122.820 0.013 0.000 2.445 335 A HA 0.309 4.630 4.320 0.002 0.000 0.242 335 A C 0.101 177.694 177.584 0.015 0.000 1.075 335 A CA -0.366 51.681 52.037 0.016 0.000 0.777 335 A CB 0.068 19.078 19.000 0.017 0.000 1.013 335 A HN 0.674 nan 8.150 nan 0.000 0.493 336 L N 1.678 122.912 121.223 0.017 0.000 2.461 336 L HA 0.168 4.509 4.340 0.002 0.000 0.272 336 L C -0.127 176.754 176.870 0.017 0.000 1.197 336 L CA -0.391 54.459 54.840 0.016 0.000 0.836 336 L CB 0.632 42.702 42.059 0.018 0.000 1.105 336 L HN 0.408 nan 8.230 nan 0.000 0.477 337 V N 2.381 122.305 119.914 0.015 0.000 2.406 337 V HA 0.111 4.232 4.120 0.002 0.000 0.272 337 V C 0.427 176.532 176.094 0.019 0.000 1.043 337 V CA -0.254 62.056 62.300 0.017 0.000 0.915 337 V CB 1.378 33.210 31.823 0.014 0.000 0.988 337 V HN 0.778 nan 8.190 nan 0.000 0.466 338 S N 6.477 122.190 115.700 0.022 0.000 2.528 338 S HA 0.573 5.044 4.470 0.002 0.000 0.277 338 S C -0.120 174.495 174.600 0.025 0.000 1.297 338 S CA -0.286 57.929 58.200 0.025 0.000 1.052 338 S CB 0.252 63.469 63.200 0.028 0.000 0.917 338 S HN 0.661 nan 8.310 nan 0.000 0.492 339 I N 0.880 121.466 120.570 0.027 0.000 2.608 339 I HA 0.672 4.843 4.170 0.002 0.000 0.295 339 I C -2.586 173.552 176.117 0.034 0.000 1.049 339 I CA -2.691 58.626 61.300 0.028 0.000 1.063 339 I CB 1.399 39.414 38.000 0.024 0.000 1.248 339 I HN 0.317 nan 8.210 nan 0.000 0.424 340 P HA 0.226 nan 4.420 nan 0.000 0.272 340 P C -1.087 176.240 177.300 0.045 0.000 1.223 340 P CA -0.165 62.959 63.100 0.040 0.000 0.784 340 P CB 0.582 32.303 31.700 0.036 0.000 0.923 341 Q N 0.521 120.354 119.800 0.056 0.000 2.314 341 Q HA 0.404 4.745 4.340 0.002 0.000 0.258 341 Q C 0.400 176.434 176.000 0.057 0.000 0.954 341 Q CA -0.022 55.824 55.803 0.070 0.000 0.890 341 Q CB 0.736 29.538 28.738 0.107 0.000 1.210 341 Q HN 0.643 nan 8.270 nan 0.000 0.410 342 S N 1.246 116.980 115.700 0.056 0.000 2.811 342 S HA 0.401 4.872 4.470 0.002 0.000 0.311 342 S C 0.633 175.263 174.600 0.051 0.000 1.152 342 S CA -0.910 57.316 58.200 0.044 0.000 0.864 342 S CB 0.550 63.770 63.200 0.033 0.000 1.226 342 S HN 0.741 nan 8.310 nan 0.000 0.541 343 I N 1.177 121.770 120.570 0.039 0.000 2.454 343 I HA -0.142 4.029 4.170 0.002 0.000 0.254 343 I C 2.111 178.251 176.117 0.039 0.000 1.156 343 I CA 1.158 62.483 61.300 0.040 0.000 1.433 343 I CB -0.384 37.632 38.000 0.026 0.000 1.082 343 I HN 0.761 nan 8.210 nan 0.000 0.432 344 S N 0.669 116.388 115.700 0.031 0.000 2.356 344 S HA -0.209 4.262 4.470 0.002 0.000 0.223 344 S C 1.621 176.235 174.600 0.023 0.000 1.032 344 S CA 1.669 59.883 58.200 0.022 0.000 1.005 344 S CB -0.095 63.116 63.200 0.018 0.000 0.867 344 S HN 0.492 nan 8.310 nan 0.000 0.449 345 E N 0.150 120.371 120.200 0.035 0.000 2.318 345 E HA 0.027 4.378 4.350 0.002 0.000 0.193 345 E C 1.962 178.589 176.600 0.046 0.000 0.998 345 E CA 0.972 57.389 56.400 0.029 0.000 0.859 345 E CB -0.147 29.576 29.700 0.039 0.000 0.812 345 E HN 0.622 nan 8.360 nan 0.000 0.492 346 T N -2.021 112.604 114.554 0.119 0.000 3.122 346 T HA 0.108 4.459 4.350 0.002 0.000 0.250 346 T C 0.797 175.635 174.700 0.231 0.000 1.067 346 T CA 0.201 62.469 62.100 0.281 0.000 0.966 346 T CB -0.288 68.770 68.868 0.318 0.000 1.002 346 T HN 0.124 nan 8.240 nan 0.000 0.542 347 T N -2.065 112.545 114.554 0.094 0.000 2.910 347 T HA 0.825 5.176 4.350 0.002 0.000 0.287 347 T C 0.027 174.730 174.700 0.004 0.000 1.050 347 T CA -0.420 61.716 62.100 0.059 0.000 1.011 347 T CB 1.870 70.760 68.868 0.037 0.000 1.195 347 T HN 0.645 nan 8.240 nan 0.000 0.540 348 G N 0.324 109.115 108.800 -0.014 0.000 2.356 348 G HA2 0.579 4.540 3.960 0.002 0.000 0.294 348 G HA3 0.579 4.540 3.960 0.002 0.000 0.294 348 G C -3.175 171.664 174.900 -0.101 0.000 1.423 348 G CA -0.984 44.090 45.100 -0.044 0.000 0.806 348 G HN 0.807 nan 8.290 nan 0.000 0.527 349 P HA 0.263 nan 4.420 nan 0.000 0.272 349 P C -1.070 175.917 177.300 -0.521 0.000 1.223 349 P CA -0.405 62.432 63.100 -0.439 0.000 0.784 349 P CB 1.133 32.406 31.700 -0.712 0.000 0.923 350 N N 1.724 120.107 118.700 -0.529 0.000 2.443 350 N HA 0.184 4.925 4.740 0.002 0.000 0.269 350 N C -0.790 174.478 175.510 -0.403 0.000 0.985 350 N CA -0.503 52.350 53.050 -0.328 0.000 0.921 350 N CB 0.387 38.780 38.487 -0.157 0.000 1.195 350 N HN 0.149 nan 8.380 nan 0.000 0.492 351 F N 1.567 121.535 119.950 0.030 0.000 2.660 351 F HA 0.240 4.768 4.527 0.002 0.000 0.297 351 F C 2.044 177.877 175.800 0.055 0.000 1.132 351 F CA -0.319 57.711 58.000 0.050 0.000 1.372 351 F CB 0.174 39.251 39.000 0.129 0.000 1.003 351 F HN 0.406 nan 8.300 nan 0.000 0.524 352 S N -0.522 115.190 115.700 0.021 0.000 2.374 352 S HA -0.248 4.223 4.470 0.002 0.000 0.227 352 S C 1.392 175.927 174.600 -0.108 0.000 1.037 352 S CA 1.625 59.768 58.200 -0.095 0.000 1.024 352 S CB -0.472 62.512 63.200 -0.361 0.000 0.861 352 S HN 0.594 nan 8.310 nan 0.000 0.456 353 H N -0.476 118.658 119.070 0.106 0.000 2.526 353 H HA 0.319 4.876 4.556 0.002 0.000 0.274 353 H C 0.052 175.370 175.328 -0.016 0.000 0.999 353 H CA -0.612 55.465 56.048 0.049 0.000 1.157 353 H CB 0.065 29.837 29.762 0.018 0.000 1.407 353 H HN 0.157 nan 8.280 nan 0.000 0.568 354 L N 1.530 122.746 121.223 -0.012 0.000 2.416 354 L HA 0.221 4.562 4.340 0.002 0.000 0.272 354 L C 0.917 177.508 176.870 -0.466 0.000 1.161 354 L CA -0.007 54.649 54.840 -0.307 0.000 0.845 354 L CB 0.665 42.423 42.059 -0.501 0.000 1.119 354 L HN 0.153 nan 8.230 nan 0.000 0.464 355 G N 5.195 113.807 108.800 -0.313 0.000 2.639 355 G HA2 0.287 4.248 3.960 0.002 0.000 0.312 355 G HA3 0.287 4.248 3.960 0.002 0.000 0.312 355 G C -0.551 174.243 174.900 -0.177 0.000 0.911 355 G CA -0.404 44.603 45.100 -0.156 0.000 1.410 355 G HN 0.454 nan 8.290 nan 0.000 0.469 356 F N 1.605 121.577 119.950 0.035 0.000 2.443 356 F HA 0.430 4.959 4.527 0.002 0.000 0.353 356 F C 1.354 177.162 175.800 0.013 0.000 1.101 356 F CA -0.360 57.656 58.000 0.027 0.000 1.226 356 F CB 1.135 40.148 39.000 0.021 0.000 1.140 356 F HN 0.438 nan 8.300 nan 0.000 0.557 357 G N 0.932 109.852 108.800 0.200 0.000 2.569 357 G HA2 0.376 4.337 3.960 0.002 0.000 0.249 357 G HA3 0.376 4.337 3.960 0.002 0.000 0.249 357 G C 0.795 175.737 174.900 0.071 0.000 1.216 357 G CA -0.199 44.961 45.100 0.100 0.000 0.845 357 G HN 0.928 nan 8.290 nan 0.000 0.568 358 A N 0.458 123.238 122.820 -0.068 0.000 1.978 358 A HA -0.081 4.240 4.320 0.002 0.000 0.220 358 A C 1.512 178.982 177.584 -0.189 0.000 1.170 358 A CA 1.326 53.242 52.037 -0.201 0.000 0.636 358 A CB -0.324 18.433 19.000 -0.406 0.000 0.810 358 A HN 0.674 nan 8.150 nan 0.000 0.448 359 H N -1.014 118.184 119.070 0.213 0.000 2.486 359 H HA 0.140 4.697 4.556 0.002 0.000 0.284 359 H C 0.249 175.722 175.328 0.241 0.000 1.103 359 H CA -0.098 56.072 56.048 0.203 0.000 1.089 359 H CB 0.035 29.855 29.762 0.098 0.000 1.603 359 H HN 0.397 nan 8.280 nan 0.000 0.557 360 D N 0.592 121.221 120.400 0.383 0.000 2.158 360 D HA -0.162 4.479 4.640 0.002 0.000 0.197 360 D C 1.810 178.353 176.300 0.404 0.000 0.995 360 D CA 1.460 55.665 54.000 0.340 0.000 0.846 360 D CB -0.130 40.862 40.800 0.321 0.000 0.941 360 D HN 0.774 nan 8.370 nan 0.000 0.456 361 H N -2.411 116.803 119.070 0.239 0.000 2.551 361 H HA 0.251 4.808 4.556 0.002 0.000 0.271 361 H C -0.288 175.261 175.328 0.368 0.000 0.984 361 H CA -0.345 55.929 56.048 0.377 0.000 1.164 361 H CB 0.332 30.158 29.762 0.107 0.000 1.437 361 H HN -0.196 nan 8.280 nan 0.000 0.550 362 D N 1.108 121.421 120.400 -0.145 0.000 2.464 362 D HA 0.085 4.726 4.640 0.002 0.000 0.243 362 D C 0.436 176.760 176.300 0.039 0.000 1.104 362 D CA -0.607 53.318 54.000 -0.125 0.000 0.883 362 D CB 1.184 41.851 40.800 -0.222 0.000 1.050 362 D HN 0.202 nan 8.370 nan 0.000 0.524 363 L N 3.331 124.603 121.223 0.082 0.000 2.465 363 L HA -0.029 4.312 4.340 0.002 0.000 0.224 363 L C 1.978 178.941 176.870 0.154 0.000 1.145 363 L CA 0.561 55.450 54.840 0.080 0.000 0.834 363 L CB -0.245 41.868 42.059 0.089 0.000 0.944 363 L HN 0.438 nan 8.230 nan 0.000 0.451 364 L N -1.482 119.822 121.223 0.134 0.000 2.240 364 L HA -0.030 4.311 4.340 0.002 0.000 0.211 364 L C 1.904 178.812 176.870 0.063 0.000 1.106 364 L CA 1.562 56.475 54.840 0.122 0.000 0.793 364 L CB -0.261 41.841 42.059 0.072 0.000 0.927 364 L HN 0.202 nan 8.230 nan 0.000 0.446 365 L N -1.026 120.195 121.223 -0.002 0.000 2.685 365 L HA 0.119 4.460 4.340 0.002 0.000 0.235 365 L C 1.392 178.245 176.870 -0.029 0.000 1.070 365 L CA 0.202 54.985 54.840 -0.095 0.000 0.888 365 L CB -0.258 41.574 42.059 -0.377 0.000 1.203 365 L HN 0.318 nan 8.230 nan 0.000 0.499 366 N N 0.430 119.169 118.700 0.064 0.000 2.515 366 N HA -0.112 4.629 4.740 0.002 0.000 0.191 366 N C 0.165 175.756 175.510 0.135 0.000 1.182 366 N CA 0.236 53.362 53.050 0.128 0.000 0.879 366 N CB -0.140 38.447 38.487 0.167 0.000 0.984 366 N HN 0.196 nan 8.380 nan 0.000 0.453 372 L N 1.834 123.086 121.223 0.048 0.000 2.325 372 L HA 0.596 4.937 4.340 0.002 0.000 0.279 372 L C -1.698 175.208 176.870 0.061 0.000 1.054 372 L CA -2.226 52.646 54.840 0.053 0.000 0.804 372 L CB 1.043 43.120 42.059 0.029 0.000 1.200 372 L HN 0.322 nan 8.230 nan 0.000 0.436 373 P HA 0.195 nan 4.420 nan 0.000 0.272 373 P C -0.378 176.905 177.300 -0.029 0.000 1.223 373 P CA -0.133 62.998 63.100 0.052 0.000 0.784 373 P CB 0.676 32.435 31.700 0.099 0.000 0.923 374 I N 0.977 121.507 120.570 -0.066 0.000 2.428 374 I HA 0.588 4.759 4.170 0.002 0.000 0.289 374 I C 1.016 177.047 176.117 -0.143 0.000 1.019 374 I CA 0.730 61.982 61.300 -0.081 0.000 1.351 374 I CB 0.732 38.695 38.000 -0.062 0.000 1.412 374 I HN 0.632 nan 8.210 nan 0.000 0.513 375 G N 4.536 113.262 108.800 -0.122 0.000 2.359 375 G HA2 -0.008 3.953 3.960 0.002 0.000 0.314 375 G HA3 -0.008 3.953 3.960 0.002 0.000 0.314 375 G C -1.394 173.436 174.900 -0.117 0.000 1.364 375 G CA -1.017 43.991 45.100 -0.153 0.000 0.978 375 G HN 0.551 nan 8.290 nan 0.000 0.615 376 E N 0.888 121.015 120.200 -0.122 0.000 2.220 376 E HA 0.268 4.619 4.350 0.002 0.000 0.272 376 E C 0.412 176.978 176.600 -0.056 0.000 1.099 376 E CA -0.118 56.234 56.400 -0.080 0.000 0.907 376 E CB 0.631 30.281 29.700 -0.082 0.000 1.022 376 E HN 0.384 nan 8.360 nan 0.000 0.428 377 R N 3.769 124.256 120.500 -0.021 0.000 2.404 377 R HA 0.193 4.534 4.340 0.002 0.000 0.315 377 R C 0.335 176.667 176.300 0.053 0.000 1.032 377 R CA 0.237 56.345 56.100 0.013 0.000 0.992 377 R CB -0.308 30.002 30.300 0.017 0.000 0.959 377 R HN 0.548 nan 8.270 nan 0.000 0.428 378 I N -0.748 119.877 120.570 0.092 0.000 3.042 378 I HA 0.568 4.740 4.170 0.002 0.000 0.310 378 I C -0.666 175.566 176.117 0.192 0.000 1.117 378 I CA -1.380 60.020 61.300 0.168 0.000 1.003 378 I CB 2.105 40.264 38.000 0.264 0.000 1.228 378 I HN 0.366 nan 8.210 nan 0.000 0.443 379 I N 3.577 124.277 120.570 0.218 0.000 2.404 379 I HA 0.437 4.608 4.170 0.002 0.000 0.293 379 I C -0.796 175.505 176.117 0.307 0.000 0.992 379 I CA -1.016 60.415 61.300 0.219 0.000 1.149 379 I CB 2.080 40.166 38.000 0.144 0.000 1.315 379 I HN 0.300 nan 8.210 nan 0.000 0.446 380 V N 6.048 126.183 119.914 0.368 0.000 2.334 380 V HA 0.748 4.869 4.120 0.002 0.000 0.281 380 V C 0.113 176.439 176.094 0.388 0.000 1.016 380 V CA -0.314 62.261 62.300 0.459 0.000 0.832 380 V CB 1.114 33.283 31.823 0.575 0.000 0.999 380 V HN 0.840 nan 8.190 nan 0.000 0.439 381 A N 3.635 126.548 122.820 0.155 0.000 2.479 381 A HA 1.088 5.409 4.320 0.002 0.000 0.296 381 A C 0.041 177.432 177.584 -0.322 0.000 1.121 381 A CA -0.092 51.806 52.037 -0.232 0.000 0.743 381 A CB 2.250 21.180 19.000 -0.116 0.000 1.323 381 A HN 1.442 nan 8.150 nan 0.000 0.415 382 G N -0.318 108.075 108.800 -0.679 0.000 2.321 382 G HA2 0.515 4.476 3.960 0.002 0.000 0.296 382 G HA3 0.515 4.476 3.960 0.002 0.000 0.296 382 G C -1.660 173.140 174.900 -0.167 0.000 1.287 382 G CA -0.785 44.156 45.100 -0.266 0.000 0.846 382 G HN 0.736 nan 8.290 nan 0.000 0.508 383 R N -0.731 119.735 120.500 -0.056 0.000 2.686 383 R HA 0.651 4.992 4.340 0.002 0.000 0.286 383 R C -1.144 175.124 176.300 -0.053 0.000 0.969 383 R CA -0.625 55.335 56.100 -0.233 0.000 0.898 383 R CB 2.291 32.273 30.300 -0.531 0.000 1.183 383 R HN 0.382 nan 8.270 nan 0.000 0.456 384 V N 5.119 125.009 119.914 -0.040 0.000 2.350 384 V HA 0.386 4.507 4.120 0.002 0.000 0.276 384 V C 0.067 176.127 176.094 -0.058 0.000 1.028 384 V CA -0.544 61.745 62.300 -0.019 0.000 0.860 384 V CB 1.110 32.955 31.823 0.035 0.000 0.990 384 V HN 0.573 nan 8.190 nan 0.000 0.453 385 V N 1.637 121.519 119.914 -0.053 0.000 3.102 385 V HA 0.841 4.962 4.120 0.002 0.000 0.312 385 V C -0.709 175.383 176.094 -0.004 0.000 1.135 385 V CA -0.845 61.435 62.300 -0.034 0.000 1.022 385 V CB 2.339 34.131 31.823 -0.052 0.000 1.056 385 V HN 0.762 nan 8.190 nan 0.000 0.436 386 D N 0.871 121.289 120.400 0.030 0.000 2.466 386 D HA 0.263 4.904 4.640 0.002 0.000 0.262 386 D C 0.711 177.001 176.300 -0.017 0.000 1.177 386 D CA -0.387 53.641 54.000 0.048 0.000 1.035 386 D CB 1.020 41.900 40.800 0.133 0.000 1.105 386 D HN 0.656 nan 8.370 nan 0.000 0.551 387 Q N -1.289 118.450 119.800 -0.101 0.000 2.437 387 Q HA -0.116 4.225 4.340 0.002 0.000 0.210 387 Q C 0.733 176.552 176.000 -0.302 0.000 0.972 387 Q CA 1.038 56.697 55.803 -0.240 0.000 0.903 387 Q CB -0.308 28.230 28.738 -0.333 0.000 0.967 387 Q HN 0.508 nan 8.270 nan 0.000 0.486 388 Y N -0.820 119.472 120.300 -0.014 0.000 2.482 388 Y HA 0.220 4.772 4.550 0.002 0.000 0.270 388 Y C 1.565 177.453 175.900 -0.020 0.000 1.152 388 Y CA 0.418 58.507 58.100 -0.019 0.000 1.292 388 Y CB 0.697 39.146 38.460 -0.018 0.000 1.070 388 Y HN 0.166 nan 8.280 nan 0.000 0.528 389 G N 0.589 109.437 108.800 0.080 0.000 2.141 389 G HA2 -0.289 3.672 3.960 0.002 0.000 0.231 389 G HA3 -0.289 3.672 3.960 0.002 0.000 0.231 389 G C 0.213 175.137 174.900 0.039 0.000 0.984 389 G CA -0.073 45.049 45.100 0.037 0.000 0.660 389 G HN 0.295 nan 8.290 nan 0.000 0.525 390 K N 1.388 121.829 120.400 0.068 0.000 2.297 390 K HA 0.453 4.774 4.320 0.002 0.000 0.286 390 K C -2.070 174.543 176.600 0.022 0.000 1.053 390 K CA -1.834 54.482 56.287 0.049 0.000 0.940 390 K CB 1.159 33.705 32.500 0.076 0.000 1.019 390 K HN 0.066 nan 8.250 nan 0.000 0.475 391 P HA -0.017 nan 4.420 nan 0.000 0.269 391 P C -0.867 176.432 177.300 -0.001 0.000 1.215 391 P CA -0.306 62.774 63.100 -0.034 0.000 0.780 391 P CB 0.683 32.351 31.700 -0.054 0.000 0.898 392 V N 4.248 124.160 119.914 -0.004 0.000 2.266 392 V HA 0.261 4.382 4.120 0.002 0.000 0.271 392 V C -1.874 174.237 176.094 0.029 0.000 1.032 392 V CA -1.757 60.562 62.300 0.031 0.000 0.806 392 V CB 0.966 32.817 31.823 0.048 0.000 1.052 392 V HN 0.575 nan 8.190 nan 0.000 0.449 393 P HA 0.240 nan 4.420 nan 0.000 0.276 393 P C -0.029 177.299 177.300 0.047 0.000 1.244 393 P CA -0.185 62.935 63.100 0.033 0.000 0.801 393 P CB 0.510 32.228 31.700 0.029 0.000 1.006 394 N N -2.411 116.317 118.700 0.047 0.000 2.727 394 N HA -0.151 4.590 4.740 0.002 0.000 0.249 394 N C -0.263 175.309 175.510 0.103 0.000 1.048 394 N CA 0.750 53.837 53.050 0.061 0.000 0.714 394 N CB -1.460 37.053 38.487 0.043 0.000 0.959 394 N HN 0.463 nan 8.380 nan 0.000 0.544 395 T N 0.222 114.839 114.554 0.105 0.000 2.925 395 T HA 0.557 4.908 4.350 0.002 0.000 0.285 395 T C -0.484 174.305 174.700 0.148 0.000 1.021 395 T CA -0.696 61.493 62.100 0.148 0.000 1.042 395 T CB 1.162 70.100 68.868 0.117 0.000 1.037 395 T HN 0.195 nan 8.240 nan 0.000 0.481 396 L N 5.171 126.516 121.223 0.204 0.000 2.281 396 L HA 0.574 4.915 4.340 0.002 0.000 0.285 396 L C -1.031 175.893 176.870 0.090 0.000 1.074 396 L CA -0.050 54.866 54.840 0.127 0.000 0.817 396 L CB 0.627 42.692 42.059 0.010 0.000 1.168 396 L HN 0.362 nan 8.230 nan 0.000 0.434 397 V N 4.993 124.962 119.914 0.093 0.000 2.378 397 V HA 0.504 4.625 4.120 0.002 0.000 0.288 397 V C -0.350 175.868 176.094 0.206 0.000 1.016 397 V CA -0.676 61.708 62.300 0.140 0.000 0.840 397 V CB 1.290 33.170 31.823 0.094 0.000 0.994 397 V HN 0.750 nan 8.190 nan 0.000 0.431 398 E N 5.139 125.405 120.200 0.109 0.000 2.222 398 E HA 0.798 5.149 4.350 0.002 0.000 0.267 398 E C -0.732 175.792 176.600 -0.126 0.000 0.884 398 E CA -0.794 55.634 56.400 0.048 0.000 0.764 398 E CB 2.453 32.203 29.700 0.084 0.000 1.169 398 E HN 0.764 nan 8.360 nan 0.000 0.413 399 M N 0.611 120.025 119.600 -0.310 0.000 2.593 399 M HA 0.810 5.291 4.480 0.002 0.000 0.290 399 M C -1.771 174.499 176.300 -0.050 0.000 1.244 399 M CA -0.700 54.288 55.300 -0.519 0.000 0.857 399 M CB 1.491 33.295 32.600 -1.326 0.000 1.738 399 M HN 0.593 nan 8.290 nan 0.000 0.461 400 W N 0.593 121.758 121.300 -0.226 0.000 3.363 400 W HA 0.770 5.431 4.660 0.003 0.000 0.306 400 W C -2.132 174.455 176.519 0.113 0.000 1.253 400 W CA -0.389 56.919 57.345 -0.062 0.000 1.195 400 W CB 0.674 30.111 29.460 -0.039 0.000 1.366 400 W HN 1.195 nan 8.180 nan 0.000 0.551 401 Q N 2.124 122.062 119.800 0.230 0.000 2.738 401 Q HA 0.818 5.159 4.340 0.002 0.000 0.301 401 Q C -1.283 174.731 176.000 0.023 0.000 0.901 401 Q CA -1.154 54.722 55.803 0.122 0.000 0.756 401 Q CB 1.521 30.240 28.738 -0.031 0.000 1.463 401 Q HN 0.966 nan 8.270 nan 0.000 0.432 402 A N 0.953 123.472 122.820 -0.501 0.000 2.240 402 A HA 0.603 4.925 4.320 0.002 0.000 0.292 402 A C -0.242 177.223 177.584 -0.200 0.000 1.121 402 A CA -0.061 51.563 52.037 -0.688 0.000 0.851 402 A CB 0.047 18.417 19.000 -1.050 0.000 1.167 402 A HN 0.832 nan 8.150 nan 0.000 0.503 403 N N -1.032 117.548 118.700 -0.200 0.000 2.418 403 N HA 0.400 5.141 4.740 0.002 0.000 0.283 403 N C 0.864 176.186 175.510 -0.313 0.000 1.267 403 N CA 0.213 53.058 53.050 -0.342 0.000 0.975 403 N CB 0.172 38.522 38.487 -0.228 0.000 1.167 403 N HN 0.618 nan 8.380 nan 0.000 0.581 404 A N -1.116 121.495 122.820 -0.349 0.000 2.024 404 A HA 0.019 4.340 4.320 0.002 0.000 0.220 404 A C 1.817 179.330 177.584 -0.117 0.000 1.164 404 A CA 1.749 53.642 52.037 -0.239 0.000 0.643 404 A CB -1.489 17.369 19.000 -0.236 0.000 0.806 404 A HN 0.824 nan 8.150 nan 0.000 0.451 405 G N -2.257 106.498 108.800 -0.075 0.000 3.042 405 G HA2 0.375 4.336 3.960 0.002 0.000 0.212 405 G HA3 0.375 4.336 3.960 0.002 0.000 0.212 405 G C 1.091 176.095 174.900 0.174 0.000 1.166 405 G CA 0.474 45.592 45.100 0.030 0.000 0.767 405 G HN 1.622 nan 8.290 nan 0.000 0.546 406 G N -0.432 108.417 108.800 0.082 0.000 2.137 406 G HA2 -0.251 3.710 3.960 0.002 0.000 0.237 406 G HA3 -0.251 3.710 3.960 0.002 0.000 0.237 406 G C 0.296 175.225 174.900 0.048 0.000 1.002 406 G CA 0.242 45.425 45.100 0.139 0.000 0.702 406 G HN 0.688 nan 8.290 nan 0.000 0.515 407 R N -0.246 120.249 120.500 -0.008 0.000 2.368 407 R HA 0.685 5.026 4.340 0.002 0.000 0.302 407 R C -0.656 175.578 176.300 -0.110 0.000 1.002 407 R CA -0.915 55.193 56.100 0.013 0.000 0.929 407 R CB 0.261 30.577 30.300 0.028 0.000 1.073 407 R HN 0.156 nan 8.270 nan 0.000 0.464 408 Y N 2.316 122.600 120.300 -0.027 0.000 2.342 408 Y HA 0.389 4.940 4.550 0.002 0.000 0.334 408 Y C 0.675 176.592 175.900 0.028 0.000 1.067 408 Y CA -0.597 57.498 58.100 -0.009 0.000 1.128 408 Y CB 1.576 40.004 38.460 -0.053 0.000 1.200 408 Y HN 0.417 nan 8.280 nan 0.000 0.464 409 R N 3.892 124.512 120.500 0.199 0.000 3.701 409 R HA 0.130 4.471 4.340 0.002 0.000 0.210 409 R C -1.339 175.040 176.300 0.132 0.000 1.598 409 R CA 0.127 56.278 56.100 0.086 0.000 1.427 409 R CB -0.540 29.720 30.300 -0.066 0.000 1.339 409 R HN 0.664 nan 8.270 nan 0.000 0.720 410 H N 1.560 120.653 119.070 0.038 0.000 3.087 410 H HA 0.112 4.669 4.556 0.002 0.000 0.348 410 H C -0.081 175.248 175.328 0.003 0.000 1.092 410 H CA -0.713 55.333 56.048 -0.003 0.000 1.285 410 H CB 1.298 31.030 29.762 -0.049 0.000 1.875 410 H HN 0.269 nan 8.280 nan 0.000 0.512 411 K N 2.408 122.913 120.400 0.175 0.000 2.066 411 K HA -0.265 4.056 4.320 0.002 0.000 0.221 411 K C 1.098 177.829 176.600 0.218 0.000 1.056 411 K CA 2.421 58.797 56.287 0.148 0.000 0.950 411 K CB -0.033 32.494 32.500 0.045 0.000 0.726 411 K HN 0.611 nan 8.250 nan 0.000 0.456 412 N N 0.591 119.518 118.700 0.378 0.000 2.609 412 N HA -0.100 4.641 4.740 0.002 0.000 0.190 412 N C -0.132 175.399 175.510 0.034 0.000 1.157 412 N CA -0.157 52.964 53.050 0.117 0.000 0.918 412 N CB 0.082 38.570 38.487 0.002 0.000 0.978 412 N HN 0.153 nan 8.380 nan 0.000 0.448 413 D N 0.677 121.122 120.400 0.074 0.000 2.347 413 D HA 0.128 4.769 4.640 0.002 0.000 0.235 413 D C 0.407 176.769 176.300 0.104 0.000 1.149 413 D CA -0.281 53.762 54.000 0.072 0.000 0.850 413 D CB 0.577 41.441 40.800 0.106 0.000 1.061 413 D HN -0.132 nan 8.370 nan 0.000 0.487 414 R N 2.925 123.490 120.500 0.108 0.000 2.393 414 R HA 0.032 4.373 4.340 0.002 0.000 0.244 414 R C -0.095 176.300 176.300 0.159 0.000 0.920 414 R CA -0.509 55.656 56.100 0.108 0.000 1.076 414 R CB -0.802 29.548 30.300 0.083 0.000 1.119 414 R HN 0.467 nan 8.270 nan 0.000 0.524 415 Y N 2.952 123.276 120.300 0.040 0.000 2.702 415 Y HA -0.111 4.440 4.550 0.002 0.000 0.336 415 Y C 1.717 177.644 175.900 0.044 0.000 1.235 415 Y CA -0.400 57.727 58.100 0.046 0.000 1.492 415 Y CB 0.813 39.308 38.460 0.058 0.000 1.308 415 Y HN -0.009 nan 8.280 nan 0.000 0.589 416 L N 3.275 124.337 121.223 -0.268 0.000 2.549 416 L HA 0.219 4.560 4.340 0.002 0.000 0.229 416 L C 0.711 177.326 176.870 -0.425 0.000 1.158 416 L CA 1.027 55.699 54.840 -0.281 0.000 0.842 416 L CB -2.002 39.970 42.059 -0.145 0.000 0.952 416 L HN 0.649 nan 8.230 nan 0.000 0.452 417 A N 2.844 125.173 122.820 -0.818 0.000 2.488 417 A HA 0.476 4.797 4.320 0.002 0.000 0.249 417 A C -2.044 175.415 177.584 -0.207 0.000 1.083 417 A CA -0.984 50.768 52.037 -0.474 0.000 0.768 417 A CB -0.629 18.089 19.000 -0.469 0.000 1.017 417 A HN 0.274 nan 8.150 nan 0.000 0.496 418 P HA 0.219 nan 4.420 nan 0.000 0.272 418 P C -0.146 177.131 177.300 -0.037 0.000 1.230 418 P CA -0.192 62.870 63.100 -0.063 0.000 0.788 418 P CB 0.570 32.242 31.700 -0.047 0.000 0.949 419 L N 1.024 122.240 121.223 -0.013 0.000 2.472 419 L HA 0.201 4.542 4.340 0.002 0.000 0.260 419 L C 0.949 177.821 176.870 0.003 0.000 1.209 419 L CA 0.154 54.995 54.840 0.001 0.000 0.817 419 L CB 0.085 42.153 42.059 0.014 0.000 1.106 419 L HN 0.388 nan 8.230 nan 0.000 0.479 420 D N 0.884 121.291 120.400 0.012 0.000 2.381 420 D HA 0.256 4.897 4.640 0.002 0.000 0.235 420 D C -1.900 174.444 176.300 0.073 0.000 1.068 420 D CA -2.114 51.906 54.000 0.032 0.000 0.832 420 D CB 2.020 42.829 40.800 0.015 0.000 1.101 420 D HN 0.073 nan 8.370 nan 0.000 0.515 421 P HA -0.112 nan 4.420 nan 0.000 0.217 421 P C -0.115 177.358 177.300 0.288 0.000 1.151 421 P CA 1.308 64.508 63.100 0.167 0.000 0.849 421 P CB 0.208 31.975 31.700 0.111 0.000 0.787 422 N N -2.678 116.169 118.700 0.244 0.000 2.273 422 N HA 0.184 4.925 4.740 0.002 0.000 0.231 422 N C -0.579 175.150 175.510 0.366 0.000 1.134 422 N CA -0.248 53.004 53.050 0.337 0.000 0.856 422 N CB 0.017 38.625 38.487 0.202 0.000 1.068 422 N HN 0.072 nan 8.380 nan 0.000 0.510 423 F N -0.293 119.603 119.950 -0.090 0.000 2.518 423 F HA 0.597 5.125 4.527 0.002 0.000 0.323 423 F C 0.965 176.248 175.800 -0.863 0.000 1.129 423 F CA -0.941 56.884 58.000 -0.292 0.000 0.920 423 F CB 1.442 40.337 39.000 -0.174 0.000 1.160 423 F HN -0.058 nan 8.300 nan 0.000 0.440 424 G N 1.893 109.899 108.800 -1.324 0.000 2.641 424 G HA2 0.376 4.337 3.960 0.002 0.000 0.211 424 G HA3 0.376 4.337 3.960 0.002 0.000 0.211 424 G C 0.958 175.343 174.900 -0.858 0.000 1.190 424 G CA 0.306 44.728 45.100 -1.131 0.000 0.842 424 G HN 1.696 nan 8.290 nan 0.000 0.585 425 G N -1.565 106.599 108.800 -1.061 0.000 2.143 425 G HA2 -0.041 3.920 3.960 0.002 0.000 0.175 425 G HA3 -0.041 3.920 3.960 0.002 0.000 0.175 425 G C -0.176 174.619 174.900 -0.175 0.000 1.004 425 G CA 0.041 44.777 45.100 -0.607 0.000 0.671 425 G HN 1.014 nan 8.290 nan 0.000 0.512 426 V N -0.180 119.633 119.914 -0.168 0.000 2.680 426 V HA 0.969 5.090 4.120 0.002 0.000 0.309 426 V C 0.611 176.664 176.094 -0.069 0.000 1.052 426 V CA -0.013 62.257 62.300 -0.051 0.000 0.908 426 V CB 1.818 33.626 31.823 -0.025 0.000 1.001 426 V HN 1.149 nan 8.190 nan 0.000 0.431 427 G N 3.306 112.051 108.800 -0.093 0.000 2.704 427 G HA2 0.835 4.796 3.960 0.002 0.000 0.293 427 G HA3 0.835 4.796 3.960 0.002 0.000 0.293 427 G C -1.397 173.538 174.900 0.058 0.000 1.421 427 G CA -0.981 44.100 45.100 -0.031 0.000 0.870 427 G HN 0.903 nan 8.290 nan 0.000 0.492 428 R N -1.526 119.204 120.500 0.384 0.000 2.643 428 R HA 0.804 5.145 4.340 0.002 0.000 0.269 428 R C -1.479 175.048 176.300 0.379 0.000 1.037 428 R CA -0.877 55.464 56.100 0.400 0.000 0.894 428 R CB 1.510 31.987 30.300 0.294 0.000 1.238 428 R HN 0.992 nan 8.270 nan 0.000 0.459 429 C N 2.537 121.914 119.300 0.128 0.000 3.181 429 C HA 0.590 5.051 4.460 0.002 0.000 0.362 429 C C -1.677 173.143 174.990 -0.284 0.000 1.125 429 C CA -0.741 58.124 59.018 -0.253 0.000 1.265 429 C CB 1.642 29.106 27.740 -0.459 0.000 1.632 429 C HN 0.919 nan 8.230 nan 0.000 0.525 430 L N 5.309 126.245 121.223 -0.479 0.000 2.282 430 L HA 0.653 4.994 4.340 0.002 0.000 0.288 430 L C 0.990 177.785 176.870 -0.125 0.000 1.033 430 L CA 0.639 55.316 54.840 -0.271 0.000 0.807 430 L CB 1.774 43.585 42.059 -0.413 0.000 1.209 430 L HN 0.961 nan 8.230 nan 0.000 0.423 431 T N 0.567 115.115 114.554 -0.010 0.000 2.903 431 T HA 0.234 4.585 4.350 0.002 0.000 0.314 431 T C 0.126 174.841 174.700 0.025 0.000 1.078 431 T CA -0.525 61.601 62.100 0.043 0.000 1.114 431 T CB 0.334 69.249 68.868 0.078 0.000 0.987 431 T HN 0.693 nan 8.240 nan 0.000 0.548 432 D N 1.050 121.481 120.400 0.052 0.000 2.447 432 D HA 0.161 4.802 4.640 0.002 0.000 0.265 432 D C 1.470 177.804 176.300 0.057 0.000 1.250 432 D CA -0.409 53.622 54.000 0.051 0.000 1.046 432 D CB -0.009 40.834 40.800 0.071 0.000 1.095 432 D HN 0.495 nan 8.370 nan 0.000 0.555 433 S N -0.978 114.756 115.700 0.057 0.000 2.440 433 S HA -0.169 4.302 4.470 0.002 0.000 0.238 433 S C 0.787 175.422 174.600 0.058 0.000 1.010 433 S CA 1.136 59.367 58.200 0.050 0.000 0.972 433 S CB -0.310 62.916 63.200 0.044 0.000 0.774 433 S HN 0.542 nan 8.310 nan 0.000 0.501 434 D N 0.638 121.097 120.400 0.098 0.000 2.369 434 D HA 0.273 4.914 4.640 0.002 0.000 0.211 434 D C 1.316 177.554 176.300 -0.104 0.000 1.077 434 D CA 0.637 54.687 54.000 0.083 0.000 0.842 434 D CB 0.400 41.373 40.800 0.289 0.000 0.947 434 D HN 0.548 nan 8.370 nan 0.000 0.509 435 G N 0.989 109.744 108.800 -0.075 0.000 2.141 435 G HA2 -0.284 3.677 3.960 0.002 0.000 0.242 435 G HA3 -0.284 3.677 3.960 0.002 0.000 0.242 435 G C -0.131 174.650 174.900 -0.199 0.000 0.982 435 G CA -0.258 44.762 45.100 -0.133 0.000 0.662 435 G HN 0.253 nan 8.290 nan 0.000 0.527 436 Y N 0.038 120.364 120.300 0.043 0.000 2.301 436 Y HA 0.613 5.164 4.550 0.001 0.000 0.325 436 Y C 0.635 176.561 175.900 0.044 0.000 1.203 436 Y CA -0.273 57.832 58.100 0.008 0.000 1.255 436 Y CB 0.810 39.239 38.460 -0.052 0.000 1.232 436 Y HN 0.462 nan 8.280 nan 0.000 0.501 437 Y N -1.123 119.262 120.300 0.141 0.000 2.615 437 Y HA 0.830 5.380 4.550 0.001 0.000 0.341 437 Y C -1.088 174.794 175.900 -0.031 0.000 1.089 437 Y CA -1.493 56.587 58.100 -0.034 0.000 1.049 437 Y CB 1.699 40.124 38.460 -0.059 0.000 1.296 437 Y HN 0.490 nan 8.280 nan 0.000 0.470 438 S N 1.084 116.698 115.700 -0.143 0.000 2.543 438 S HA 0.797 5.268 4.470 0.002 0.000 0.274 438 S C -1.969 172.543 174.600 -0.147 0.000 1.149 438 S CA -0.710 57.431 58.200 -0.099 0.000 0.866 438 S CB 1.155 64.340 63.200 -0.024 0.000 1.111 438 S HN 0.653 nan 8.310 nan 0.000 0.457 439 F N 0.780 120.913 119.950 0.305 0.000 2.620 439 F HA 0.737 5.265 4.527 0.001 0.000 0.320 439 F C 0.326 176.214 175.800 0.147 0.000 1.069 439 F CA -0.806 57.330 58.000 0.225 0.000 0.953 439 F CB 1.994 41.127 39.000 0.221 0.000 1.322 439 F HN 0.713 nan 8.300 nan 0.000 0.479 440 R N 1.197 121.867 120.500 0.284 0.000 2.476 440 R HA 0.665 5.007 4.340 0.002 0.000 0.305 440 R C -1.167 175.243 176.300 0.184 0.000 0.965 440 R CA 0.051 56.256 56.100 0.176 0.000 0.867 440 R CB 1.954 32.304 30.300 0.083 0.000 1.176 440 R HN 0.919 nan 8.270 nan 0.000 0.447 441 T N 2.785 117.452 114.554 0.187 0.000 2.630 441 T HA 0.525 4.876 4.350 0.002 0.000 0.300 441 T C -1.492 173.275 174.700 0.111 0.000 1.261 441 T CA -0.471 61.753 62.100 0.207 0.000 1.060 441 T CB 0.675 69.674 68.868 0.218 0.000 1.670 441 T HN 0.502 nan 8.240 nan 0.000 0.473 442 I N -0.060 120.520 120.570 0.017 0.000 2.646 442 I HA 0.693 4.864 4.170 0.002 0.000 0.299 442 I C -0.324 175.682 176.117 -0.185 0.000 1.036 442 I CA -1.053 60.158 61.300 -0.148 0.000 1.074 442 I CB 1.423 39.241 38.000 -0.304 0.000 1.258 442 I HN 0.577 nan 8.210 nan 0.000 0.430 443 K N 5.697 125.962 120.400 -0.225 0.000 2.412 443 K HA 0.303 4.624 4.320 0.002 0.000 0.284 443 K C -2.221 174.175 176.600 -0.341 0.000 1.046 443 K CA -1.365 54.699 56.287 -0.371 0.000 0.999 443 K CB 0.396 32.589 32.500 -0.511 0.000 0.941 443 K HN 0.535 nan 8.250 nan 0.000 0.474 444 P HA 0.058 nan 4.420 nan 0.000 0.272 444 P C -0.277 176.904 177.300 -0.199 0.000 1.230 444 P CA -0.345 62.611 63.100 -0.241 0.000 0.788 444 P CB 0.909 32.482 31.700 -0.212 0.000 0.949 445 G N 1.561 110.290 108.800 -0.118 0.000 2.451 445 G HA2 0.544 4.505 3.960 0.002 0.000 0.303 445 G HA3 0.544 4.505 3.960 0.002 0.000 0.303 445 G C -2.613 172.356 174.900 0.114 0.000 1.166 445 G CA -1.524 43.569 45.100 -0.010 0.000 0.884 445 G HN 0.322 nan 8.290 nan 0.000 0.514 446 P HA 0.328 nan 4.420 nan 0.000 0.274 446 P C -1.262 176.272 177.300 0.389 0.000 1.260 446 P CA -0.110 63.112 63.100 0.204 0.000 0.793 446 P CB 0.396 32.209 31.700 0.189 0.000 1.048 447 Y N -4.313 116.163 120.300 0.292 0.000 2.565 447 Y HA 0.600 5.151 4.550 0.002 0.000 0.330 447 Y C -3.185 172.522 175.900 -0.322 0.000 1.150 447 Y CA -3.059 55.005 58.100 -0.060 0.000 1.055 447 Y CB 0.366 38.686 38.460 -0.233 0.000 1.337 447 Y HN 0.173 nan 8.280 nan 0.000 0.457 448 P HA 0.198 nan 4.420 nan 0.000 0.274 448 P C -1.074 176.112 177.300 -0.189 0.000 1.237 448 P CA 0.242 62.667 63.100 -1.125 0.000 0.793 448 P CB 1.137 31.976 31.700 -1.435 0.000 0.977 449 W N 0.661 121.714 121.300 -0.412 0.000 3.296 449 W HA 0.383 5.043 4.660 0.001 0.000 0.314 449 W C -0.992 175.448 176.519 -0.130 0.000 1.238 449 W CA -1.042 56.214 57.345 -0.149 0.000 1.193 449 W CB 0.557 29.998 29.460 -0.031 0.000 1.383 449 W HN 0.192 nan 8.180 nan 0.000 0.545 450 R N 3.209 123.693 120.500 -0.027 0.000 2.878 450 R HA 0.055 4.396 4.340 0.002 0.000 0.239 450 R C -0.181 175.952 176.300 -0.277 0.000 1.515 450 R CA 0.211 56.217 56.100 -0.156 0.000 1.210 450 R CB -0.084 30.187 30.300 -0.048 0.000 1.209 450 R HN 0.544 nan 8.270 nan 0.000 0.610 451 N N 0.597 118.924 118.700 -0.623 0.000 2.599 451 N HA 0.155 4.896 4.740 0.002 0.000 0.147 451 N C 0.598 175.854 175.510 -0.423 0.000 1.447 451 N CA 0.239 52.865 53.050 -0.706 0.000 1.107 451 N CB 0.161 37.728 38.487 -1.534 0.000 1.169 451 N HN 0.328 nan 8.380 nan 0.000 0.388 452 G N -0.435 108.100 108.800 -0.443 0.000 2.621 452 G HA2 0.294 4.255 3.960 0.002 0.000 0.271 452 G HA3 0.294 4.255 3.960 0.002 0.000 0.271 452 G C -1.813 172.942 174.900 -0.241 0.000 1.236 452 G CA -0.673 44.276 45.100 -0.251 0.000 0.958 452 G HN 0.388 nan 8.290 nan 0.000 0.512 453 P HA 0.011 nan 4.420 nan 0.000 0.226 453 P C 0.477 177.721 177.300 -0.093 0.000 1.153 453 P CA 0.956 63.991 63.100 -0.107 0.000 0.777 453 P CB 0.380 32.044 31.700 -0.059 0.000 0.794 454 N N -0.265 118.383 118.700 -0.085 0.000 2.646 454 N HA 0.079 4.820 4.740 0.002 0.000 0.296 454 N C -1.401 174.125 175.510 0.026 0.000 1.886 454 N CA -0.192 52.866 53.050 0.013 0.000 0.855 454 N CB -0.184 38.371 38.487 0.114 0.000 1.336 454 N HN -0.277 nan 8.380 nan 0.000 0.496 455 D N 0.237 120.503 120.400 -0.223 0.000 2.210 455 D HA 0.357 4.999 4.640 0.002 0.000 0.249 455 D C -0.653 175.517 176.300 -0.217 0.000 1.062 455 D CA 0.296 54.161 54.000 -0.224 0.000 0.891 455 D CB 0.725 41.130 40.800 -0.660 0.000 1.186 455 D HN 0.227 nan 8.370 nan 0.000 0.432 456 W N 1.763 123.134 121.300 0.117 0.000 2.900 456 W HA 0.309 4.970 4.660 0.002 0.000 0.336 456 W C 0.099 176.669 176.519 0.085 0.000 1.064 456 W CA -0.882 56.537 57.345 0.123 0.000 1.237 456 W CB 1.150 30.615 29.460 0.009 0.000 1.391 456 W HN -0.098 nan 8.180 nan 0.000 0.468 457 R N 2.829 123.329 120.500 -0.001 0.000 2.490 457 R HA 0.339 4.680 4.340 0.002 0.000 0.280 457 R C -2.222 174.061 176.300 -0.028 0.000 1.077 457 R CA -2.084 53.875 56.100 -0.236 0.000 1.065 457 R CB -0.104 29.788 30.300 -0.681 0.000 1.003 457 R HN 0.102 nan 8.270 nan 0.000 0.470 458 P HA 0.026 nan 4.420 nan 0.000 0.271 458 P C -0.582 176.868 177.300 0.251 0.000 1.233 458 P CA -0.225 62.942 63.100 0.111 0.000 0.789 458 P CB 0.432 32.173 31.700 0.068 0.000 0.951 459 A N 2.048 124.995 122.820 0.211 0.000 2.511 459 A HA 0.373 4.694 4.320 0.002 0.000 0.242 459 A C 0.305 178.103 177.584 0.356 0.000 1.069 459 A CA 0.522 52.667 52.037 0.181 0.000 0.763 459 A CB -0.666 18.345 19.000 0.017 0.000 1.001 459 A HN 0.820 nan 8.150 nan 0.000 0.498 460 H N -0.426 118.720 119.070 0.126 0.000 3.037 460 H HA 0.585 5.142 4.556 0.002 0.000 0.336 460 H C -2.015 173.185 175.328 -0.212 0.000 1.323 460 H CA -1.040 54.918 56.048 -0.151 0.000 1.159 460 H CB 0.783 30.305 29.762 -0.401 0.000 1.882 460 H HN 0.456 nan 8.280 nan 0.000 0.535 461 I N 2.319 122.669 120.570 -0.366 0.000 2.433 461 I HA 0.186 4.357 4.170 0.002 0.000 0.292 461 I C -0.057 175.796 176.117 -0.439 0.000 1.001 461 I CA -0.700 60.402 61.300 -0.331 0.000 1.119 461 I CB 1.598 39.509 38.000 -0.149 0.000 1.289 461 I HN 0.444 nan 8.210 nan 0.000 0.438 462 H N 5.930 124.672 119.070 -0.546 0.000 2.580 462 H HA 0.356 4.914 4.556 0.002 0.000 0.322 462 H C -1.126 173.732 175.328 -0.784 0.000 1.082 462 H CA 0.226 55.737 56.048 -0.895 0.000 1.383 462 H CB 1.158 29.505 29.762 -2.358 0.000 1.450 462 H HN 0.290 nan 8.280 nan 0.000 0.505 463 F N 0.227 119.911 119.950 -0.442 0.000 2.563 463 F HA 0.453 4.981 4.527 0.003 0.000 0.316 463 F C 0.591 176.403 175.800 0.021 0.000 1.076 463 F CA -0.625 57.274 58.000 -0.169 0.000 0.921 463 F CB 2.411 41.378 39.000 -0.056 0.000 1.209 463 F HN 0.528 nan 8.300 nan 0.000 0.462 464 G N 3.049 112.017 108.800 0.280 0.000 2.609 464 G HA2 0.686 4.647 3.960 0.002 0.000 0.308 464 G HA3 0.686 4.647 3.960 0.002 0.000 0.308 464 G C -1.866 173.155 174.900 0.203 0.000 1.369 464 G CA -0.497 44.760 45.100 0.262 0.000 0.958 464 G HN 0.368 nan 8.290 nan 0.000 0.499 465 I N 1.670 122.342 120.570 0.171 0.000 2.499 465 I HA 0.281 4.452 4.170 0.002 0.000 0.288 465 I C 1.175 177.363 176.117 0.118 0.000 1.048 465 I CA -0.663 60.719 61.300 0.136 0.000 1.062 465 I CB 2.052 40.123 38.000 0.117 0.000 1.238 465 I HN 0.546 nan 8.210 nan 0.000 0.426 466 S N 3.974 119.755 115.700 0.135 0.000 2.336 466 S HA 0.445 4.916 4.470 0.002 0.000 0.216 466 S C 1.160 175.829 174.600 0.116 0.000 1.032 466 S CA 0.494 58.795 58.200 0.168 0.000 0.973 466 S CB -0.715 62.683 63.200 0.331 0.000 0.888 466 S HN 1.479 nan 8.310 nan 0.000 0.455 467 G N 1.804 110.675 108.800 0.118 0.000 2.741 467 G HA2 -0.135 3.826 3.960 0.002 0.000 0.222 467 G HA3 -0.135 3.826 3.960 0.002 0.000 0.222 467 G C -2.135 172.809 174.900 0.072 0.000 1.364 467 G CA -0.249 44.898 45.100 0.079 0.000 0.866 467 G HN 0.378 nan 8.290 nan 0.000 0.555 468 P HA 0.132 nan 4.420 nan 0.000 0.223 468 P C 0.878 178.194 177.300 0.027 0.000 1.151 468 P CA 1.966 65.121 63.100 0.091 0.000 0.787 468 P CB 0.049 31.887 31.700 0.229 0.000 0.788 469 S N -1.778 113.853 115.700 -0.115 0.000 2.625 469 S HA 0.348 4.820 4.470 0.002 0.000 0.271 469 S C 0.891 175.387 174.600 -0.174 0.000 1.161 469 S CA -0.767 57.337 58.200 -0.160 0.000 0.820 469 S CB 0.336 63.372 63.200 -0.274 0.000 1.137 469 S HN 0.017 nan 8.310 nan 0.000 0.470 470 I N -1.247 119.255 120.570 -0.112 0.000 2.700 470 I HA 0.121 4.292 4.170 0.002 0.000 0.261 470 I C 2.034 178.075 176.117 -0.126 0.000 1.219 470 I CA 1.362 62.616 61.300 -0.075 0.000 1.463 470 I CB -0.621 37.359 38.000 -0.033 0.000 1.092 470 I HN 0.675 nan 8.210 nan 0.000 0.452 471 A N 1.685 124.361 122.820 -0.241 0.000 2.066 471 A HA -0.097 4.224 4.320 0.002 0.000 0.218 471 A C 2.401 179.813 177.584 -0.286 0.000 1.157 471 A CA 1.854 53.732 52.037 -0.265 0.000 0.670 471 A CB -1.000 17.798 19.000 -0.337 0.000 0.804 471 A HN 0.651 nan 8.150 nan 0.000 0.453 472 T N -2.664 111.679 114.554 -0.351 0.000 3.051 472 T HA 0.118 4.469 4.350 0.002 0.000 0.255 472 T C 0.932 175.589 174.700 -0.071 0.000 1.085 472 T CA 0.458 62.431 62.100 -0.212 0.000 1.109 472 T CB -0.348 68.384 68.868 -0.227 0.000 0.921 472 T HN 0.279 nan 8.240 nan 0.000 0.488 473 K N 1.900 122.269 120.400 -0.053 0.000 2.543 473 K HA 0.175 4.497 4.320 0.002 0.000 0.279 473 K C -0.754 175.865 176.600 0.030 0.000 1.001 473 K CA -0.168 56.128 56.287 0.014 0.000 1.088 473 K CB -0.331 32.189 32.500 0.032 0.000 0.863 473 K HN 0.420 nan 8.250 nan 0.000 0.488 474 L N 4.974 126.240 121.223 0.070 0.000 2.466 474 L HA 0.603 4.944 4.340 0.002 0.000 0.258 474 L C -1.570 175.378 176.870 0.132 0.000 0.973 474 L CA -0.543 54.352 54.840 0.091 0.000 0.826 474 L CB 1.715 43.834 42.059 0.101 0.000 1.372 474 L HN 0.772 nan 8.230 nan 0.000 0.409 475 I N 3.202 123.855 120.570 0.138 0.000 2.466 475 I HA 0.617 4.788 4.170 0.002 0.000 0.289 475 I C -0.327 175.880 176.117 0.149 0.000 1.026 475 I CA -0.174 61.233 61.300 0.179 0.000 1.078 475 I CB 2.171 40.302 38.000 0.219 0.000 1.249 475 I HN 0.693 nan 8.210 nan 0.000 0.429 476 T N 4.483 119.118 114.554 0.135 0.000 2.647 476 T HA 0.521 4.872 4.350 0.002 0.000 0.295 476 T C -1.797 172.866 174.700 -0.061 0.000 1.126 476 T CA -0.438 61.702 62.100 0.067 0.000 1.040 476 T CB 1.957 70.886 68.868 0.101 0.000 1.472 476 T HN 0.592 nan 8.240 nan 0.000 0.500 477 Q N 1.101 120.774 119.800 -0.212 0.000 2.315 477 Q HA 0.507 4.848 4.340 0.002 0.000 0.273 477 Q C -1.515 173.982 176.000 -0.839 0.000 1.053 477 Q CA -0.613 54.851 55.803 -0.564 0.000 0.817 477 Q CB 2.955 31.253 28.738 -0.734 0.000 1.326 477 Q HN 0.620 nan 8.270 nan 0.000 0.423 478 L N 2.557 123.191 121.223 -0.983 0.000 2.289 478 L HA 0.528 4.869 4.340 0.002 0.000 0.285 478 L C -1.564 174.586 176.870 -1.201 0.000 1.049 478 L CA -0.434 53.624 54.840 -1.303 0.000 0.804 478 L CB 0.469 41.657 42.059 -1.452 0.000 1.195 478 L HN 0.592 nan 8.230 nan 0.000 0.428 479 Y N 3.512 123.451 120.300 -0.602 0.000 2.567 479 Y HA 0.523 5.074 4.550 0.002 0.000 0.333 479 Y C -0.578 174.949 175.900 -0.620 0.000 1.106 479 Y CA -0.607 57.243 58.100 -0.416 0.000 1.157 479 Y CB 1.460 39.797 38.460 -0.206 0.000 1.277 479 Y HN 0.364 nan 8.280 nan 0.000 0.490 480 F N 0.253 120.192 119.950 -0.018 0.000 2.443 480 F HA 0.283 4.811 4.527 0.001 0.000 0.335 480 F C 0.414 176.234 175.800 0.033 0.000 1.104 480 F CA -1.206 56.730 58.000 -0.106 0.000 1.013 480 F CB 1.194 40.041 39.000 -0.257 0.000 1.136 480 F HN 0.429 nan 8.300 nan 0.000 0.470 481 E N 1.522 121.893 120.200 0.285 0.000 2.568 481 E HA 0.200 4.551 4.350 0.002 0.000 0.262 481 E C 1.207 177.921 176.600 0.189 0.000 0.961 481 E CA 1.216 57.752 56.400 0.226 0.000 0.945 481 E CB 0.248 30.110 29.700 0.269 0.000 0.924 481 E HN 0.922 nan 8.360 nan 0.000 0.467 482 G N 4.074 112.943 108.800 0.115 0.000 2.212 482 G HA2 -0.313 3.648 3.960 0.002 0.000 0.266 482 G HA3 -0.313 3.648 3.960 0.002 0.000 0.266 482 G C 0.122 175.054 174.900 0.054 0.000 0.978 482 G CA 0.261 45.406 45.100 0.075 0.000 0.632 482 G HN 0.740 nan 8.290 nan 0.000 0.537 483 D N 1.655 122.098 120.400 0.073 0.000 2.402 483 D HA 0.182 4.823 4.640 0.002 0.000 0.268 483 D C 0.229 176.531 176.300 0.002 0.000 1.294 483 D CA -0.874 53.152 54.000 0.044 0.000 0.945 483 D CB 1.066 41.917 40.800 0.086 0.000 1.112 483 D HN 0.279 nan 8.370 nan 0.000 0.517 484 P HA -0.127 nan 4.420 nan 0.000 0.225 484 P C 1.658 178.935 177.300 -0.039 0.000 1.148 484 P CA 0.555 63.638 63.100 -0.028 0.000 0.779 484 P CB 0.365 32.044 31.700 -0.035 0.000 0.780 485 L N -1.103 120.099 121.223 -0.036 0.000 2.395 485 L HA -0.037 4.304 4.340 0.002 0.000 0.218 485 L C 2.620 179.448 176.870 -0.069 0.000 1.130 485 L CA 0.416 55.237 54.840 -0.031 0.000 0.826 485 L CB -0.605 41.454 42.059 -0.000 0.000 0.941 485 L HN -0.137 nan 8.230 nan 0.000 0.451 486 I N 0.741 121.249 120.570 -0.104 0.000 2.091 486 I HA -0.255 3.916 4.170 0.002 0.000 0.239 486 I C -0.400 175.605 176.117 -0.186 0.000 1.061 486 I CA 1.669 62.847 61.300 -0.203 0.000 1.317 486 I CB -1.433 36.443 38.000 -0.208 0.000 1.031 486 I HN 0.237 nan 8.210 nan 0.000 0.401 487 P HA -0.064 nan 4.420 nan 0.000 0.234 487 P C 1.355 178.612 177.300 -0.071 0.000 1.167 487 P CA 1.269 64.313 63.100 -0.093 0.000 0.763 487 P CB -0.016 31.646 31.700 -0.064 0.000 0.835 488 M N -2.527 117.038 119.600 -0.059 0.000 2.465 488 M HA 0.085 4.567 4.480 0.002 0.000 0.249 488 M C 0.635 176.931 176.300 -0.006 0.000 1.130 488 M CA -0.037 55.249 55.300 -0.023 0.000 1.067 488 M CB -0.041 32.559 32.600 0.001 0.000 1.394 488 M HN -0.100 nan 8.290 nan 0.000 0.483 489 C N 3.663 122.939 119.300 -0.040 0.000 2.482 489 C HA 0.224 4.686 4.460 0.002 0.000 0.378 489 C C -1.067 173.908 174.990 -0.026 0.000 1.284 489 C CA -1.514 57.495 59.018 -0.015 0.000 1.826 489 C CB 0.376 28.052 27.740 -0.108 0.000 2.473 489 C HN 0.245 nan 8.230 nan 0.000 0.562 490 P HA -0.044 nan 4.420 nan 0.000 0.221 490 P C 1.387 178.673 177.300 -0.023 0.000 1.150 490 P CA 1.408 64.547 63.100 0.065 0.000 0.800 490 P CB 0.041 31.832 31.700 0.151 0.000 0.787 491 I N -1.248 119.231 120.570 -0.152 0.000 2.286 491 I HA -0.150 4.021 4.170 0.002 0.000 0.245 491 I C 2.207 178.193 176.117 -0.218 0.000 1.104 491 I CA 0.990 62.068 61.300 -0.371 0.000 1.397 491 I CB -0.562 37.068 38.000 -0.617 0.000 1.072 491 I HN -0.196 nan 8.210 nan 0.000 0.417 492 V N 1.083 120.858 119.914 -0.232 0.000 2.287 492 V HA -0.298 3.823 4.120 0.002 0.000 0.248 492 V C 2.219 178.214 176.094 -0.165 0.000 1.053 492 V CA 1.851 63.995 62.300 -0.260 0.000 1.027 492 V CB -0.687 30.873 31.823 -0.439 0.000 0.646 492 V HN 0.380 nan 8.190 nan 0.000 0.447 493 K N 0.798 121.122 120.400 -0.125 0.000 2.515 493 K HA -0.093 4.228 4.320 0.002 0.000 0.196 493 K C 2.226 178.798 176.600 -0.046 0.000 1.038 493 K CA 1.188 57.427 56.287 -0.081 0.000 0.967 493 K CB -0.249 32.218 32.500 -0.054 0.000 0.780 493 K HN 0.681 nan 8.250 nan 0.000 0.483 494 S N 0.914 116.593 115.700 -0.035 0.000 2.419 494 S HA -0.107 4.364 4.470 0.002 0.000 0.233 494 S C 0.967 175.559 174.600 -0.013 0.000 1.016 494 S CA 0.524 58.735 58.200 0.019 0.000 0.974 494 S CB -0.426 62.808 63.200 0.057 0.000 0.786 494 S HN 0.174 nan 8.310 nan 0.000 0.492 495 I N 2.204 122.736 120.570 -0.064 0.000 2.363 495 I HA 0.226 4.397 4.170 0.002 0.000 0.292 495 I C 1.478 177.521 176.117 -0.123 0.000 1.075 495 I CA -0.153 61.077 61.300 -0.118 0.000 1.333 495 I CB 0.918 38.805 38.000 -0.188 0.000 1.415 495 I HN 0.272 nan 8.210 nan 0.000 0.502 496 A N 5.669 128.430 122.820 -0.099 0.000 2.014 496 A HA -0.089 4.232 4.320 0.002 0.000 0.218 496 A C 1.175 178.699 177.584 -0.100 0.000 1.163 496 A CA 0.854 52.846 52.037 -0.075 0.000 0.652 496 A CB -0.198 18.784 19.000 -0.030 0.000 0.808 496 A HN 0.719 nan 8.150 nan 0.000 0.449 497 N N 0.185 118.782 118.700 -0.172 0.000 2.422 497 N HA 0.204 4.945 4.740 0.002 0.000 0.266 497 N C -1.939 173.435 175.510 -0.227 0.000 1.007 497 N CA -2.164 50.780 53.050 -0.175 0.000 0.941 497 N CB 1.672 40.027 38.487 -0.220 0.000 1.115 497 N HN 0.008 nan 8.380 nan 0.000 0.492 498 P HA -0.114 nan 4.420 nan 0.000 0.218 498 P C 0.431 177.666 177.300 -0.109 0.000 1.149 498 P CA 1.255 64.290 63.100 -0.109 0.000 0.817 498 P CB 0.578 32.243 31.700 -0.059 0.000 0.785 499 E N 0.288 120.441 120.200 -0.078 0.000 2.153 499 E HA -0.110 4.241 4.350 0.002 0.000 0.194 499 E C 2.286 178.822 176.600 -0.106 0.000 0.988 499 E CA 1.321 57.729 56.400 0.014 0.000 0.811 499 E CB -0.597 29.217 29.700 0.190 0.000 0.746 499 E HN 0.219 nan 8.360 nan 0.000 0.466 500 A N 0.699 123.174 122.820 -0.576 0.000 1.930 500 A HA -0.122 4.199 4.320 0.002 0.000 0.217 500 A C 2.463 179.816 177.584 -0.385 0.000 1.175 500 A CA 0.972 52.444 52.037 -0.943 0.000 0.627 500 A CB -0.579 17.295 19.000 -1.877 0.000 0.815 500 A HN 0.126 nan 8.150 nan 0.000 0.443 501 V N 0.255 120.003 119.914 -0.278 0.000 2.324 501 V HA -0.314 3.807 4.120 0.002 0.000 0.250 501 V C 2.700 178.762 176.094 -0.054 0.000 1.060 501 V CA 2.110 64.321 62.300 -0.150 0.000 1.042 501 V CB -0.831 30.902 31.823 -0.150 0.000 0.650 501 V HN 0.540 nan 8.190 nan 0.000 0.450 502 Q N -0.239 119.541 119.800 -0.034 0.000 2.152 502 Q HA -0.270 4.071 4.340 0.002 0.000 0.206 502 Q C 2.260 178.299 176.000 0.066 0.000 0.985 502 Q CA 1.680 57.498 55.803 0.024 0.000 0.863 502 Q CB -0.460 28.300 28.738 0.037 0.000 0.904 502 Q HN 0.697 nan 8.270 nan 0.000 0.422 503 Q N -0.281 119.560 119.800 0.067 0.000 2.291 503 Q HA -0.050 4.291 4.340 0.002 0.000 0.206 503 Q C 1.696 177.790 176.000 0.157 0.000 0.976 503 Q CA 0.629 56.489 55.803 0.096 0.000 0.875 503 Q CB 0.117 28.926 28.738 0.118 0.000 0.927 503 Q HN 0.384 nan 8.270 nan 0.000 0.450 504 L N 0.196 121.522 121.223 0.173 0.000 2.592 504 L HA 0.192 4.533 4.340 0.002 0.000 0.227 504 L C 0.425 177.403 176.870 0.180 0.000 1.127 504 L CA -0.151 54.846 54.840 0.262 0.000 0.884 504 L CB 0.313 42.502 42.059 0.217 0.000 1.065 504 L HN 0.079 nan 8.230 nan 0.000 0.457 505 I N 1.116 121.784 120.570 0.164 0.000 2.301 505 I HA 0.230 4.401 4.170 0.002 0.000 0.292 505 I C 0.731 176.918 176.117 0.117 0.000 1.046 505 I CA -0.315 61.040 61.300 0.092 0.000 1.282 505 I CB 1.251 39.304 38.000 0.089 0.000 1.409 505 I HN -0.013 nan 8.210 nan 0.000 0.484 506 A N 7.843 130.655 122.820 -0.013 0.000 2.440 506 A HA 0.409 4.730 4.320 0.002 0.000 0.251 506 A C -0.147 177.610 177.584 0.288 0.000 1.089 506 A CA -0.428 51.681 52.037 0.120 0.000 0.779 506 A CB 0.246 19.152 19.000 -0.156 0.000 1.022 506 A HN 0.524 nan 8.150 nan 0.000 0.492 507 K N 1.807 122.380 120.400 0.287 0.000 2.130 507 K HA 0.397 4.718 4.320 0.002 0.000 0.268 507 K C -0.465 176.200 176.600 0.108 0.000 0.983 507 K CA -0.966 55.449 56.287 0.212 0.000 0.893 507 K CB 1.392 33.963 32.500 0.119 0.000 1.066 507 K HN 0.559 nan 8.250 nan 0.000 0.450 508 L N 1.917 123.114 121.223 -0.044 0.000 2.490 508 L HA 0.066 4.407 4.340 0.002 0.000 0.274 508 L C -0.274 176.456 176.870 -0.234 0.000 1.201 508 L CA 0.749 55.317 54.840 -0.454 0.000 0.869 508 L CB 0.108 42.009 42.059 -0.263 0.000 1.123 508 L HN 0.575 nan 8.230 nan 0.000 0.484 509 D N 4.678 124.919 120.400 -0.266 0.000 2.378 509 D HA 0.183 4.824 4.640 0.002 0.000 0.265 509 D C 0.706 176.945 176.300 -0.102 0.000 1.229 509 D CA -0.377 53.555 54.000 -0.115 0.000 0.914 509 D CB 0.654 41.422 40.800 -0.055 0.000 1.140 509 D HN 0.486 nan 8.370 nan 0.000 0.516 510 M N 1.257 120.805 119.600 -0.086 0.000 2.358 510 M HA -0.076 4.405 4.480 0.002 0.000 0.264 510 M C 1.156 177.430 176.300 -0.043 0.000 1.064 510 M CA 0.706 55.968 55.300 -0.063 0.000 1.093 510 M CB -0.671 31.899 32.600 -0.050 0.000 1.401 510 M HN 0.364 nan 8.290 nan 0.000 0.440 511 N N 0.519 119.196 118.700 -0.038 0.000 2.381 511 N HA -0.126 4.615 4.740 0.002 0.000 0.182 511 N C 1.155 176.647 175.510 -0.030 0.000 1.025 511 N CA 0.923 53.955 53.050 -0.030 0.000 0.888 511 N CB -0.328 38.143 38.487 -0.027 0.000 0.965 511 N HN 0.382 nan 8.380 nan 0.000 0.438 512 N N 0.216 118.897 118.700 -0.031 0.000 2.254 512 N HA 0.158 4.899 4.740 0.002 0.000 0.190 512 N C -0.231 175.271 175.510 -0.014 0.000 1.107 512 N CA -0.170 52.865 53.050 -0.025 0.000 0.869 512 N CB 0.347 38.822 38.487 -0.021 0.000 0.983 512 N HN 0.124 nan 8.380 nan 0.000 0.487 513 A N 0.163 122.972 122.820 -0.019 0.000 2.366 513 A HA 0.363 4.684 4.320 0.002 0.000 0.249 513 A C -0.224 177.358 177.584 -0.005 0.000 1.084 513 A CA -0.256 51.776 52.037 -0.010 0.000 0.794 513 A CB 0.167 19.153 19.000 -0.024 0.000 1.034 513 A HN 0.247 nan 8.150 nan 0.000 0.491 514 N N 1.669 120.372 118.700 0.004 0.000 2.485 514 N HA 0.394 5.136 4.740 0.002 0.000 0.243 514 N C -2.885 172.627 175.510 0.002 0.000 0.987 514 N CA -1.465 51.588 53.050 0.005 0.000 0.940 514 N CB 0.961 39.455 38.487 0.013 0.000 1.122 514 N HN 0.274 nan 8.380 nan 0.000 0.509 515 P HA 0.023 nan 4.420 nan 0.000 0.264 515 P C 0.443 177.743 177.300 -0.000 0.000 1.183 515 P CA 0.137 63.235 63.100 -0.003 0.000 0.763 515 P CB 0.404 32.102 31.700 -0.005 0.000 0.807 516 M N -0.412 119.188 119.600 -0.001 0.000 2.818 516 M HA -0.246 4.235 4.480 0.002 0.000 0.194 516 M C 0.177 176.479 176.300 0.003 0.000 0.586 516 M CA 1.317 56.617 55.300 -0.000 0.000 0.664 516 M CB -2.068 30.532 32.600 0.000 0.000 2.418 516 M HN 0.513 nan 8.290 nan 0.000 0.517 517 D N -0.425 119.978 120.400 0.005 0.000 2.900 517 D HA 0.244 4.885 4.640 0.002 0.000 0.175 517 D C -0.002 176.306 176.300 0.013 0.000 1.476 517 D CA 1.598 55.603 54.000 0.009 0.000 1.488 517 D CB 0.763 41.571 40.800 0.013 0.000 1.426 517 D HN 0.590 nan 8.370 nan 0.000 0.295 518 C N 1.084 120.395 119.300 0.018 0.000 3.170 518 C HA 0.777 5.238 4.460 0.002 0.000 0.319 518 C C 0.154 175.160 174.990 0.027 0.000 1.260 518 C CA -1.231 57.804 59.018 0.028 0.000 1.374 518 C CB 0.352 28.118 27.740 0.044 0.000 1.739 518 C HN 0.346 nan 8.230 nan 0.000 0.479 519 L N 1.867 123.111 121.223 0.035 0.000 2.543 519 L HA 0.787 5.128 4.340 0.002 0.000 0.231 519 L C 0.739 177.638 176.870 0.047 0.000 1.194 519 L CA 0.100 54.949 54.840 0.015 0.000 0.823 519 L CB 0.868 42.933 42.059 0.009 0.000 1.374 519 L HN 1.119 nan 8.230 nan 0.000 0.507 520 A N -0.377 122.432 122.820 -0.018 0.000 2.589 520 A HA 0.685 5.006 4.320 0.002 0.000 0.296 520 A C -1.981 175.512 177.584 -0.152 0.000 1.062 520 A CA -0.373 51.686 52.037 0.036 0.000 0.686 520 A CB 1.118 20.132 19.000 0.022 0.000 1.282 520 A HN 0.450 nan 8.150 nan 0.000 0.404 521 Y N -0.054 120.333 120.300 0.146 0.000 2.536 521 Y HA 0.751 5.301 4.550 0.001 0.000 0.347 521 Y C 0.267 176.251 175.900 0.140 0.000 1.000 521 Y CA -0.482 57.714 58.100 0.159 0.000 1.051 521 Y CB 2.296 40.893 38.460 0.228 0.000 1.259 521 Y HN 0.782 nan 8.280 nan 0.000 0.468 522 R N 2.448 123.106 120.500 0.262 0.000 2.393 522 R HA 0.549 4.890 4.340 0.002 0.000 0.315 522 R C -2.344 174.131 176.300 0.291 0.000 0.952 522 R CA -0.513 55.710 56.100 0.205 0.000 0.842 522 R CB 0.497 30.865 30.300 0.114 0.000 1.163 522 R HN 0.540 nan 8.270 nan 0.000 0.450 523 F N 4.551 124.550 119.950 0.081 0.000 2.716 523 F HA 0.432 4.959 4.527 0.001 0.000 0.354 523 F C -1.283 174.568 175.800 0.086 0.000 1.168 523 F CA -0.962 57.060 58.000 0.037 0.000 1.045 523 F CB 1.203 40.172 39.000 -0.051 0.000 1.311 523 F HN 0.548 nan 8.300 nan 0.000 0.477 524 D N 6.360 126.597 120.400 -0.271 0.000 2.210 524 D HA 0.463 5.105 4.640 0.002 0.000 0.249 524 D C -0.269 175.692 176.300 -0.565 0.000 1.062 524 D CA 0.169 54.008 54.000 -0.268 0.000 0.891 524 D CB 2.388 43.105 40.800 -0.137 0.000 1.186 524 D HN 0.412 nan 8.370 nan 0.000 0.432 525 I N 1.056 121.398 120.570 -0.381 0.000 2.465 525 I HA 0.213 4.385 4.170 0.002 0.000 0.291 525 I C -0.486 175.534 176.117 -0.162 0.000 1.014 525 I CA -0.924 60.164 61.300 -0.353 0.000 1.093 525 I CB 2.135 39.960 38.000 -0.292 0.000 1.267 525 I HN -0.061 nan 8.210 nan 0.000 0.431 526 V N 6.997 126.841 119.914 -0.118 0.000 2.347 526 V HA 0.431 4.552 4.120 0.002 0.000 0.280 526 V C 0.140 176.227 176.094 -0.013 0.000 1.021 526 V CA -0.550 61.715 62.300 -0.060 0.000 0.847 526 V CB 1.106 32.893 31.823 -0.060 0.000 0.990 526 V HN 0.482 nan 8.190 nan 0.000 0.444 527 L N 4.059 125.287 121.223 0.007 0.000 2.375 527 L HA 0.587 4.928 4.340 0.002 0.000 0.268 527 L C 0.779 177.681 176.870 0.054 0.000 1.058 527 L CA -0.938 53.928 54.840 0.042 0.000 0.803 527 L CB 0.929 43.018 42.059 0.050 0.000 1.212 527 L HN 0.539 nan 8.230 nan 0.000 0.451 528 R N 0.513 121.061 120.500 0.080 0.000 2.583 528 R HA 0.067 4.408 4.340 0.002 0.000 0.274 528 R C 0.330 176.734 176.300 0.174 0.000 0.998 528 R CA 0.054 56.219 56.100 0.108 0.000 1.081 528 R CB -0.013 30.374 30.300 0.144 0.000 0.940 528 R HN 0.813 nan 8.270 nan 0.000 0.413 529 G N 1.879 110.711 108.800 0.053 0.000 2.365 529 G HA2 -0.036 3.925 3.960 0.002 0.000 0.249 529 G HA3 -0.036 3.925 3.960 0.002 0.000 0.249 529 G C -0.586 174.506 174.900 0.320 0.000 1.288 529 G CA -0.334 44.797 45.100 0.052 0.000 0.887 529 G HN 0.553 nan 8.290 nan 0.000 0.524 530 Q N 1.244 121.241 119.800 0.329 0.000 2.314 530 Q HA 0.450 4.792 4.340 0.002 0.000 0.259 530 Q C 0.316 176.253 176.000 -0.105 0.000 0.951 530 Q CA -0.783 54.976 55.803 -0.074 0.000 0.909 530 Q CB 0.893 29.572 28.738 -0.098 0.000 1.236 530 Q HN 0.775 nan 8.270 nan 0.000 0.444 531 R N 0.331 120.681 120.500 -0.249 0.000 2.912 531 R HA 0.757 5.098 4.340 0.002 0.000 0.262 531 R C -1.077 175.041 176.300 -0.304 0.000 1.057 531 R CA -0.854 55.076 56.100 -0.284 0.000 0.981 531 R CB 0.752 30.911 30.300 -0.235 0.000 1.201 531 R HN 0.340 nan 8.270 nan 0.000 0.484 532 K N 0.511 120.748 120.400 -0.271 0.000 2.144 532 K HA 0.271 4.592 4.320 0.002 0.000 0.270 532 K C 0.250 176.676 176.600 -0.291 0.000 1.005 532 K CA -0.132 56.016 56.287 -0.232 0.000 0.932 532 K CB 0.515 32.913 32.500 -0.170 0.000 1.021 532 K HN 0.779 nan 8.250 nan 0.000 0.462 533 T N -0.117 114.298 114.554 -0.231 0.000 2.900 533 T HA 0.455 4.806 4.350 0.002 0.000 0.307 533 T C 0.034 174.632 174.700 -0.170 0.000 1.065 533 T CA 0.214 62.179 62.100 -0.224 0.000 1.105 533 T CB 0.029 68.833 68.868 -0.107 0.000 0.979 533 T HN 1.110 nan 8.240 nan 0.000 0.544 534 H N -0.921 118.126 119.070 -0.039 0.000 3.029 534 H HA 0.441 4.998 4.556 0.002 0.000 0.358 534 H C -0.462 174.892 175.328 0.042 0.000 1.129 534 H CA -2.635 53.346 56.048 -0.110 0.000 1.230 534 H CB -0.336 29.383 29.762 -0.071 0.000 1.827 534 H HN 0.573 nan 8.280 nan 0.000 0.530 535 F N -0.797 119.236 119.950 0.140 0.000 3.100 535 F HA -0.259 4.269 4.527 0.002 0.000 0.283 535 F C 0.705 176.549 175.800 0.074 0.000 0.900 535 F CA 1.254 59.291 58.000 0.060 0.000 1.010 535 F CB -1.521 37.476 39.000 -0.005 0.000 1.029 535 F HN 0.740 nan 8.300 nan 0.000 0.637 536 E N 0.000 120.299 120.200 0.165 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.472 56.400 0.119 0.000 0.976 536 E CB 0.000 29.742 29.700 0.070 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440