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 1ykk_1_F DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFNNG GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRCRH KNDRYLAPLD PNFGGVGRXL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFENC 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 0.000 177.301 177.300 0.002 0.000 1.155 301 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 302 A N -0.000 122.820 122.820 0.001 0.000 2.354 302 A HA 0.661 4.982 4.320 0.001 0.000 0.269 302 A C 0.317 177.906 177.584 0.009 0.000 1.109 302 A CA 0.501 52.541 52.037 0.006 0.000 0.800 302 A CB 0.252 19.256 19.000 0.006 0.000 1.045 302 A HN 0.929 nan 8.150 nan 0.000 0.489 303 Q N 0.585 120.392 119.800 0.011 0.000 2.297 303 Q HA 0.534 4.875 4.340 0.001 0.000 0.268 303 Q C -0.754 175.254 176.000 0.014 0.000 1.045 303 Q CA -0.334 55.474 55.803 0.008 0.000 0.861 303 Q CB 0.963 29.701 28.738 0.000 0.000 1.344 303 Q HN 0.839 nan 8.270 nan 0.000 0.452 304 D N 0.006 120.412 120.400 0.011 0.000 2.517 304 D HA 0.181 4.821 4.640 0.001 0.000 0.220 304 D C 0.221 176.516 176.300 -0.009 0.000 1.158 304 D CA 0.203 54.211 54.000 0.013 0.000 0.992 304 D CB -0.016 40.793 40.800 0.015 0.000 1.058 304 D HN 0.637 nan 8.370 nan 0.000 0.516 305 N N 0.069 118.758 118.700 -0.020 0.000 2.257 305 N HA 0.096 4.837 4.740 0.001 0.000 0.200 305 N C -0.289 175.161 175.510 -0.101 0.000 1.163 305 N CA -0.400 52.617 53.050 -0.054 0.000 0.891 305 N CB 0.700 39.158 38.487 -0.049 0.000 1.067 305 N HN -0.028 nan 8.380 nan 0.000 0.497 306 S N 0.199 115.836 115.700 -0.105 0.000 2.578 306 S HA 0.567 5.038 4.470 0.001 0.000 0.301 306 S C -0.657 173.774 174.600 -0.281 0.000 1.091 306 S CA -0.802 57.249 58.200 -0.248 0.000 1.032 306 S CB 1.568 64.565 63.200 -0.339 0.000 1.064 306 S HN 0.083 nan 8.310 nan 0.000 0.508 307 R N 0.999 121.239 120.500 -0.434 0.000 2.670 307 R HA 0.546 4.887 4.340 0.001 0.000 0.289 307 R C -1.626 174.361 176.300 -0.522 0.000 0.965 307 R CA -0.501 55.422 56.100 -0.296 0.000 0.899 307 R CB 1.105 31.296 30.300 -0.181 0.000 1.173 307 R HN 0.532 nan 8.270 nan 0.000 0.456 308 F N 0.458 120.422 119.950 0.023 0.000 2.469 308 F HA 0.337 4.865 4.527 0.001 0.000 0.332 308 F C 0.610 176.435 175.800 0.042 0.000 1.103 308 F CA -1.050 56.976 58.000 0.043 0.000 0.979 308 F CB 1.575 40.597 39.000 0.036 0.000 1.137 308 F HN 0.008 nan 8.300 nan 0.000 0.463 309 V N 5.035 125.067 119.914 0.196 0.000 2.540 309 V HA -0.058 4.063 4.120 0.001 0.000 0.297 309 V C 0.578 176.738 176.094 0.110 0.000 1.024 309 V CA -0.309 62.053 62.300 0.104 0.000 1.105 309 V CB -0.275 31.556 31.823 0.014 0.000 0.938 309 V HN 0.348 nan 8.190 nan 0.000 0.482 310 I N 5.473 126.091 120.570 0.080 0.000 2.775 310 I HA 0.054 4.224 4.170 0.001 0.000 0.290 310 I C 1.124 177.282 176.117 0.068 0.000 1.203 310 I CA 0.431 61.775 61.300 0.073 0.000 1.433 310 I CB -0.357 37.678 38.000 0.058 0.000 1.354 310 I HN 0.623 nan 8.210 nan 0.000 0.579 311 R N 3.498 124.047 120.500 0.081 0.000 2.537 311 R HA 0.012 4.353 4.340 0.001 0.000 0.280 311 R C -0.060 176.324 176.300 0.139 0.000 1.058 311 R CA -0.311 55.862 56.100 0.122 0.000 1.057 311 R CB 0.331 30.681 30.300 0.083 0.000 0.973 311 R HN 0.460 nan 8.270 nan 0.000 0.438 312 D N 2.697 123.213 120.400 0.193 0.000 2.411 312 D HA 0.047 4.688 4.640 0.001 0.000 0.225 312 D C 0.343 176.826 176.300 0.305 0.000 1.156 312 D CA -0.076 54.030 54.000 0.176 0.000 0.874 312 D CB 0.571 41.424 40.800 0.088 0.000 1.034 312 D HN 0.350 nan 8.370 nan 0.000 0.502 313 R N 2.571 123.199 120.500 0.214 0.000 2.328 313 R HA 0.118 4.459 4.340 0.001 0.000 0.206 313 R C 0.793 177.206 176.300 0.187 0.000 0.990 313 R CA 0.095 56.318 56.100 0.205 0.000 1.085 313 R CB 0.328 30.697 30.300 0.114 0.000 0.998 313 R HN 0.335 nan 8.270 nan 0.000 0.484 314 N N -0.827 117.993 118.700 0.199 0.000 2.294 314 N HA -0.070 4.671 4.740 0.001 0.000 0.186 314 N C 0.796 176.430 175.510 0.207 0.000 1.107 314 N CA 0.222 53.370 53.050 0.164 0.000 0.884 314 N CB 0.333 38.900 38.487 0.134 0.000 1.030 314 N HN 0.384 nan 8.380 nan 0.000 0.482 315 W N 1.883 123.200 121.300 0.029 0.000 2.525 315 W HA 0.047 4.706 4.660 -0.001 0.000 0.288 315 W C 0.397 176.878 176.519 -0.062 0.000 1.200 315 W CA 0.688 58.006 57.345 -0.045 0.000 1.349 315 W CB -0.046 29.348 29.460 -0.110 0.000 1.102 315 W HN -0.030 nan 8.180 nan 0.000 0.558 316 H N 1.558 120.745 119.070 0.196 0.000 2.607 316 H HA 0.120 4.677 4.556 0.002 0.000 0.367 316 H C -1.764 173.581 175.328 0.028 0.000 1.181 316 H CA -0.871 55.230 56.048 0.087 0.000 1.402 316 H CB 0.303 30.142 29.762 0.127 0.000 1.474 316 H HN -0.131 nan 8.280 nan 0.000 0.596 317 P HA 0.027 nan 4.420 nan 0.000 0.271 317 P C 0.025 177.387 177.300 0.102 0.000 1.218 317 P CA -0.342 62.811 63.100 0.087 0.000 0.780 317 P CB 1.234 32.982 31.700 0.080 0.000 0.901 318 K N 1.238 121.685 120.400 0.078 0.000 2.138 318 K HA 0.284 4.605 4.320 0.001 0.000 0.251 318 K C 1.506 178.146 176.600 0.067 0.000 1.015 318 K CA -0.303 56.026 56.287 0.069 0.000 0.917 318 K CB 0.464 32.997 32.500 0.055 0.000 1.021 318 K HN 0.435 nan 8.250 nan 0.000 0.485 319 A N 1.315 124.165 122.820 0.051 0.000 1.873 319 A HA -0.101 4.220 4.320 0.001 0.000 0.215 319 A C 0.824 178.426 177.584 0.031 0.000 1.186 319 A CA 1.023 53.084 52.037 0.039 0.000 0.616 319 A CB -0.178 18.837 19.000 0.025 0.000 0.823 319 A HN 0.422 nan 8.150 nan 0.000 0.442 320 L N 2.051 123.290 121.223 0.027 0.000 2.268 320 L HA 0.422 4.763 4.340 0.001 0.000 0.289 320 L C -0.192 176.700 176.870 0.036 0.000 1.064 320 L CA 0.616 55.468 54.840 0.019 0.000 0.824 320 L CB 0.675 42.741 42.059 0.011 0.000 1.202 320 L HN 0.245 nan 8.230 nan 0.000 0.433 321 T N 3.138 117.722 114.554 0.050 0.000 3.226 321 T HA 0.363 4.713 4.350 0.001 0.000 0.378 321 T C -1.762 172.988 174.700 0.083 0.000 1.380 321 T CA -1.370 60.777 62.100 0.079 0.000 1.396 321 T CB 0.784 69.730 68.868 0.130 0.000 1.044 321 T HN 0.428 nan 8.240 nan 0.000 0.586 322 P HA -0.193 nan 4.420 nan 0.000 0.218 322 P C 0.797 178.129 177.300 0.054 0.000 1.150 322 P CA 1.242 64.363 63.100 0.034 0.000 0.841 322 P CB 0.237 31.947 31.700 0.016 0.000 0.784 323 D N -2.013 118.434 120.400 0.078 0.000 2.264 323 D HA -0.131 4.509 4.640 0.001 0.000 0.208 323 D C 0.616 177.014 176.300 0.163 0.000 0.966 323 D CA 0.817 54.864 54.000 0.080 0.000 0.864 323 D CB -0.513 40.325 40.800 0.062 0.000 0.933 323 D HN 0.246 nan 8.370 nan 0.000 0.499 324 Y N 2.370 122.707 120.300 0.060 0.000 2.751 324 Y HA 0.186 4.737 4.550 0.001 0.000 0.333 324 Y C 1.083 177.033 175.900 0.083 0.000 1.122 324 Y CA -1.182 57.001 58.100 0.138 0.000 1.367 324 Y CB -0.271 38.288 38.460 0.164 0.000 1.242 324 Y HN -0.258 nan 8.280 nan 0.000 0.505 325 K N 1.443 121.928 120.400 0.142 0.000 2.089 325 K HA -0.196 4.125 4.320 0.001 0.000 0.210 325 K C 1.486 178.030 176.600 -0.094 0.000 1.048 325 K CA 2.311 58.596 56.287 -0.004 0.000 0.926 325 K CB -0.029 32.459 32.500 -0.020 0.000 0.714 325 K HN 0.532 nan 8.250 nan 0.000 0.448 326 T N 0.671 115.124 114.554 -0.168 0.000 2.962 326 T HA -0.114 4.236 4.350 0.001 0.000 0.270 326 T C 2.005 176.513 174.700 -0.319 0.000 1.088 326 T CA 1.442 63.410 62.100 -0.221 0.000 1.127 326 T CB -0.219 68.555 68.868 -0.156 0.000 0.883 326 T HN 0.389 nan 8.240 nan 0.000 0.493 327 S N 1.249 116.658 115.700 -0.485 0.000 2.474 327 S HA 0.010 4.481 4.470 0.001 0.000 0.235 327 S C 1.979 176.494 174.600 -0.143 0.000 0.997 327 S CA 0.309 58.318 58.200 -0.319 0.000 0.949 327 S CB -0.771 62.254 63.200 -0.292 0.000 0.766 327 S HN 0.520 nan 8.310 nan 0.000 0.517 328 I N 1.959 122.462 120.570 -0.112 0.000 2.179 328 I HA -0.138 4.032 4.170 0.001 0.000 0.242 328 I C 2.922 179.009 176.117 -0.049 0.000 1.088 328 I CA 1.495 62.759 61.300 -0.060 0.000 1.357 328 I CB -0.506 37.467 38.000 -0.045 0.000 1.051 328 I HN 0.472 nan 8.210 nan 0.000 0.409 329 A N 0.108 122.895 122.820 -0.055 0.000 2.178 329 A HA 0.078 4.399 4.320 0.001 0.000 0.211 329 A C 1.793 179.354 177.584 -0.038 0.000 1.157 329 A CA 0.390 52.403 52.037 -0.039 0.000 0.780 329 A CB -0.194 18.785 19.000 -0.033 0.000 0.828 329 A HN 0.326 nan 8.150 nan 0.000 0.476 330 R N 0.484 120.951 120.500 -0.054 0.000 2.700 330 R HA 0.180 4.520 4.340 0.001 0.000 0.377 330 R C -0.634 175.645 176.300 -0.035 0.000 1.130 330 R CA 0.359 56.433 56.100 -0.044 0.000 1.055 330 R CB 0.538 30.806 30.300 -0.053 0.000 1.387 330 R HN 0.439 nan 8.270 nan 0.000 0.580 331 S N 0.332 116.014 115.700 -0.029 0.000 2.502 331 S HA 0.531 5.002 4.470 0.001 0.000 0.304 331 S C -2.388 172.208 174.600 -0.007 0.000 1.097 331 S CA -1.628 56.563 58.200 -0.015 0.000 1.045 331 S CB 1.889 65.080 63.200 -0.016 0.000 1.019 331 S HN -0.036 nan 8.310 nan 0.000 0.481 332 P HA 0.285 nan 4.420 nan 0.000 0.271 332 P C 0.200 177.503 177.300 0.004 0.000 1.220 332 P CA -0.487 62.614 63.100 0.002 0.000 0.768 332 P CB 0.733 32.436 31.700 0.005 0.000 0.848 333 R N 0.832 121.333 120.500 0.003 0.000 2.161 333 R HA 0.064 4.404 4.340 0.001 0.000 0.213 333 R C 0.957 177.261 176.300 0.006 0.000 1.055 333 R CA 0.770 56.872 56.100 0.004 0.000 0.996 333 R CB -0.002 30.299 30.300 0.002 0.000 0.901 333 R HN 0.600 nan 8.270 nan 0.000 0.456 334 Q N 0.149 119.952 119.800 0.006 0.000 2.260 334 Q HA 0.405 4.745 4.340 0.001 0.000 0.238 334 Q C -0.362 175.644 176.000 0.010 0.000 0.948 334 Q CA -0.327 55.480 55.803 0.008 0.000 0.895 334 Q CB 1.215 29.957 28.738 0.007 0.000 1.218 334 Q HN 0.066 nan 8.270 nan 0.000 0.470 335 A N 1.944 124.771 122.820 0.011 0.000 2.407 335 A HA 0.348 4.669 4.320 0.001 0.000 0.248 335 A C 0.036 177.628 177.584 0.014 0.000 1.082 335 A CA -0.449 51.596 52.037 0.014 0.000 0.785 335 A CB 0.098 19.107 19.000 0.015 0.000 1.020 335 A HN 0.675 nan 8.150 nan 0.000 0.489 336 L N 1.821 123.054 121.223 0.015 0.000 2.453 336 L HA 0.156 4.497 4.340 0.001 0.000 0.272 336 L C -0.210 176.669 176.870 0.015 0.000 1.182 336 L CA -0.351 54.498 54.840 0.014 0.000 0.858 336 L CB 0.522 42.590 42.059 0.015 0.000 1.120 336 L HN 0.398 nan 8.230 nan 0.000 0.474 337 V N 2.724 122.647 119.914 0.014 0.000 2.406 337 V HA 0.114 4.235 4.120 0.001 0.000 0.272 337 V C 0.434 176.538 176.094 0.017 0.000 1.043 337 V CA -0.249 62.060 62.300 0.015 0.000 0.915 337 V CB 1.322 33.153 31.823 0.013 0.000 0.988 337 V HN 0.775 nan 8.190 nan 0.000 0.466 338 S N 6.604 122.316 115.700 0.020 0.000 2.499 338 S HA 0.584 5.055 4.470 0.001 0.000 0.275 338 S C -0.116 174.498 174.600 0.023 0.000 1.257 338 S CA -0.292 57.921 58.200 0.023 0.000 1.050 338 S CB 0.157 63.372 63.200 0.026 0.000 0.937 338 S HN 0.640 nan 8.310 nan 0.000 0.490 339 I N 1.445 122.030 120.570 0.025 0.000 2.689 339 I HA 0.702 4.872 4.170 0.001 0.000 0.299 339 I C -2.330 173.807 176.117 0.033 0.000 1.059 339 I CA -2.504 58.812 61.300 0.026 0.000 1.055 339 I CB 1.295 39.308 38.000 0.023 0.000 1.243 339 I HN 0.336 nan 8.210 nan 0.000 0.425 340 P HA 0.220 nan 4.420 nan 0.000 0.274 340 P C -1.198 176.129 177.300 0.046 0.000 1.246 340 P CA -0.381 62.743 63.100 0.041 0.000 0.795 340 P CB 0.704 32.427 31.700 0.037 0.000 1.006 341 Q N 0.395 120.229 119.800 0.058 0.000 2.296 341 Q HA 0.336 4.676 4.340 0.001 0.000 0.262 341 Q C 0.459 176.494 176.000 0.060 0.000 0.981 341 Q CA -0.107 55.739 55.803 0.072 0.000 0.905 341 Q CB 0.778 29.580 28.738 0.108 0.000 1.186 341 Q HN 0.578 nan 8.270 nan 0.000 0.399 342 S N 1.416 117.149 115.700 0.055 0.000 2.841 342 S HA 0.397 4.868 4.470 0.001 0.000 0.318 342 S C 0.724 175.354 174.600 0.050 0.000 1.127 342 S CA -0.879 57.348 58.200 0.044 0.000 0.883 342 S CB 0.488 63.707 63.200 0.032 0.000 1.271 342 S HN 0.736 nan 8.310 nan 0.000 0.567 343 I N 1.115 121.708 120.570 0.038 0.000 2.567 343 I HA -0.137 4.034 4.170 0.001 0.000 0.257 343 I C 1.857 177.994 176.117 0.033 0.000 1.184 343 I CA 1.224 62.546 61.300 0.037 0.000 1.451 343 I CB -0.263 37.752 38.000 0.024 0.000 1.089 343 I HN 0.708 nan 8.210 nan 0.000 0.441 344 S N 0.340 116.056 115.700 0.027 0.000 2.428 344 S HA -0.119 4.352 4.470 0.001 0.000 0.230 344 S C 1.597 176.207 174.600 0.015 0.000 1.014 344 S CA 1.177 59.388 58.200 0.018 0.000 0.957 344 S CB -0.059 63.150 63.200 0.015 0.000 0.784 344 S HN 0.506 nan 8.310 nan 0.000 0.499 345 E N 0.320 120.537 120.200 0.028 0.000 2.290 345 E HA 0.034 4.385 4.350 0.001 0.000 0.197 345 E C 2.082 178.697 176.600 0.025 0.000 0.948 345 E CA 0.952 57.363 56.400 0.018 0.000 0.895 345 E CB -0.181 29.539 29.700 0.033 0.000 0.865 345 E HN 0.562 nan 8.360 nan 0.000 0.486 346 T N -1.496 113.121 114.554 0.106 0.000 3.129 346 T HA 0.047 4.398 4.350 0.001 0.000 0.251 346 T C 0.919 175.743 174.700 0.206 0.000 1.117 346 T CA 0.432 62.685 62.100 0.254 0.000 1.034 346 T CB -0.426 68.615 68.868 0.289 0.000 0.968 346 T HN 0.137 nan 8.240 nan 0.000 0.526 347 T N -1.842 112.759 114.554 0.077 0.000 2.940 347 T HA 0.792 5.143 4.350 0.001 0.000 0.288 347 T C -0.037 174.658 174.700 -0.007 0.000 1.045 347 T CA -0.465 61.664 62.100 0.047 0.000 1.018 347 T CB 1.993 70.879 68.868 0.031 0.000 1.151 347 T HN 0.514 nan 8.240 nan 0.000 0.529 348 G N 0.468 109.256 108.800 -0.020 0.000 2.559 348 G HA2 0.641 4.602 3.960 0.001 0.000 0.291 348 G HA3 0.641 4.602 3.960 0.001 0.000 0.291 348 G C -3.125 171.720 174.900 -0.093 0.000 1.424 348 G CA -1.139 43.933 45.100 -0.047 0.000 0.786 348 G HN 0.797 nan 8.290 nan 0.000 0.485 349 P HA 0.207 nan 4.420 nan 0.000 0.271 349 P C -1.074 175.931 177.300 -0.492 0.000 1.216 349 P CA -0.351 62.507 63.100 -0.404 0.000 0.776 349 P CB 1.186 32.522 31.700 -0.608 0.000 0.881 350 N N 2.286 120.704 118.700 -0.469 0.000 2.417 350 N HA 0.196 4.937 4.740 0.001 0.000 0.274 350 N C -0.689 174.598 175.510 -0.371 0.000 0.987 350 N CA -0.493 52.390 53.050 -0.279 0.000 0.912 350 N CB 0.369 38.781 38.487 -0.125 0.000 1.177 350 N HN 0.225 nan 8.380 nan 0.000 0.490 351 F N 1.325 121.308 119.950 0.055 0.000 2.730 351 F HA 0.208 4.735 4.527 0.001 0.000 0.295 351 F C 1.887 177.755 175.800 0.115 0.000 1.143 351 F CA -0.318 57.734 58.000 0.087 0.000 1.367 351 F CB 0.414 39.511 39.000 0.161 0.000 0.970 351 F HN 0.406 nan 8.300 nan 0.000 0.514 352 S N -1.063 114.683 115.700 0.076 0.000 2.447 352 S HA -0.174 4.297 4.470 0.001 0.000 0.233 352 S C 1.135 175.667 174.600 -0.113 0.000 1.006 352 S CA 1.151 59.318 58.200 -0.054 0.000 0.957 352 S CB -0.437 62.582 63.200 -0.300 0.000 0.773 352 S HN 0.582 nan 8.310 nan 0.000 0.507 353 H N -0.536 118.620 119.070 0.143 0.000 2.549 353 H HA 0.366 4.923 4.556 0.001 0.000 0.279 353 H C -0.118 175.221 175.328 0.020 0.000 1.018 353 H CA -0.589 55.506 56.048 0.078 0.000 1.175 353 H CB 0.243 30.029 29.762 0.040 0.000 1.485 353 H HN 0.145 nan 8.280 nan 0.000 0.543 354 L N 1.500 122.746 121.223 0.038 0.000 2.380 354 L HA 0.313 4.653 4.340 0.001 0.000 0.273 354 L C 0.855 177.449 176.870 -0.459 0.000 1.138 354 L CA -0.169 54.535 54.840 -0.228 0.000 0.832 354 L CB 0.770 42.607 42.059 -0.370 0.000 1.124 354 L HN 0.160 nan 8.230 nan 0.000 0.454 355 G N 4.900 113.505 108.800 -0.325 0.000 2.519 355 G HA2 0.295 4.256 3.960 0.001 0.000 0.306 355 G HA3 0.295 4.256 3.960 0.001 0.000 0.306 355 G C -0.652 174.088 174.900 -0.267 0.000 0.965 355 G CA -0.353 44.624 45.100 -0.205 0.000 1.291 355 G HN 0.428 nan 8.290 nan 0.000 0.450 356 F N 1.765 121.745 119.950 0.049 0.000 2.410 356 F HA 0.455 4.983 4.527 0.001 0.000 0.348 356 F C 1.276 177.102 175.800 0.043 0.000 1.106 356 F CA -0.448 57.582 58.000 0.049 0.000 1.163 356 F CB 1.394 40.426 39.000 0.052 0.000 1.129 356 F HN 0.472 nan 8.300 nan 0.000 0.516 357 G N 1.007 109.934 108.800 0.212 0.000 2.503 357 G HA2 0.386 4.347 3.960 0.001 0.000 0.257 357 G HA3 0.386 4.347 3.960 0.001 0.000 0.257 357 G C 0.801 175.773 174.900 0.120 0.000 1.214 357 G CA -0.184 44.987 45.100 0.119 0.000 0.839 357 G HN 0.927 nan 8.290 nan 0.000 0.559 358 A N 0.621 123.429 122.820 -0.019 0.000 1.978 358 A HA -0.102 4.219 4.320 0.001 0.000 0.220 358 A C 1.600 179.129 177.584 -0.091 0.000 1.170 358 A CA 1.435 53.402 52.037 -0.116 0.000 0.636 358 A CB -0.330 18.463 19.000 -0.345 0.000 0.810 358 A HN 0.658 nan 8.150 nan 0.000 0.448 359 H N -1.073 118.061 119.070 0.107 0.000 2.528 359 H HA 0.144 4.701 4.556 0.001 0.000 0.282 359 H C 0.368 175.716 175.328 0.034 0.000 1.097 359 H CA -0.093 55.957 56.048 0.005 0.000 1.121 359 H CB 0.044 29.810 29.762 0.007 0.000 1.590 359 H HN 0.403 nan 8.280 nan 0.000 0.553 360 D N 0.363 120.915 120.400 0.252 0.000 2.182 360 D HA -0.141 4.500 4.640 0.001 0.000 0.201 360 D C 1.865 178.362 176.300 0.328 0.000 0.986 360 D CA 1.291 55.457 54.000 0.277 0.000 0.847 360 D CB -0.022 40.977 40.800 0.333 0.000 0.942 360 D HN 0.752 nan 8.370 nan 0.000 0.467 361 H N -2.372 116.842 119.070 0.239 0.000 2.563 361 H HA 0.204 4.760 4.556 0.001 0.000 0.264 361 H C 0.023 175.572 175.328 0.368 0.000 0.957 361 H CA -0.118 56.117 56.048 0.311 0.000 1.173 361 H CB 0.269 30.040 29.762 0.015 0.000 1.420 361 H HN -0.189 nan 8.280 nan 0.000 0.551 362 D N 1.104 121.402 120.400 -0.170 0.000 2.467 362 D HA 0.082 4.723 4.640 0.001 0.000 0.220 362 D C 0.295 176.626 176.300 0.052 0.000 1.103 362 D CA -0.461 53.484 54.000 -0.091 0.000 0.886 362 D CB 1.070 41.727 40.800 -0.239 0.000 1.025 362 D HN 0.229 nan 8.370 nan 0.000 0.514 363 L N 3.562 124.867 121.223 0.136 0.000 2.552 363 L HA 0.003 4.344 4.340 0.001 0.000 0.227 363 L C 1.948 178.955 176.870 0.229 0.000 1.146 363 L CA 0.409 55.336 54.840 0.145 0.000 0.858 363 L CB -0.123 42.052 42.059 0.193 0.000 0.969 363 L HN 0.402 nan 8.230 nan 0.000 0.451 364 L N -1.414 119.909 121.223 0.168 0.000 2.341 364 L HA 0.036 4.377 4.340 0.001 0.000 0.214 364 L C 1.693 178.609 176.870 0.076 0.000 1.115 364 L CA 1.469 56.396 54.840 0.145 0.000 0.820 364 L CB -0.063 42.045 42.059 0.082 0.000 0.944 364 L HN 0.201 nan 8.230 nan 0.000 0.452 365 L N -1.208 120.017 121.223 0.003 0.000 2.840 365 L HA 0.158 4.499 4.340 0.001 0.000 0.249 365 L C 1.197 178.062 176.870 -0.009 0.000 1.119 365 L CA 0.069 54.856 54.840 -0.087 0.000 0.930 365 L CB -0.141 41.684 42.059 -0.391 0.000 1.295 365 L HN 0.267 nan 8.230 nan 0.000 0.534 366 N N -0.163 118.578 118.700 0.069 0.000 2.515 366 N HA -0.140 4.601 4.740 0.001 0.000 0.191 366 N C 0.948 176.560 175.510 0.169 0.000 1.182 366 N CA 0.685 53.811 53.050 0.126 0.000 0.879 366 N CB -0.073 38.494 38.487 0.132 0.000 0.984 366 N HN 0.284 nan 8.380 nan 0.000 0.453 367 F N 0.588 120.526 119.950 -0.021 0.000 2.699 367 F HA 0.352 4.880 4.527 0.001 0.000 0.295 367 F C 0.286 176.085 175.800 -0.002 0.000 1.052 367 F CA -0.659 57.324 58.000 -0.029 0.000 1.239 367 F CB -0.084 38.878 39.000 -0.062 0.000 1.018 367 F HN -0.017 nan 8.300 nan 0.000 0.627 368 N N 2.323 121.074 118.700 0.085 0.000 1.545 368 N HA -0.257 4.484 4.740 0.001 0.000 0.377 368 N C 0.034 175.504 175.510 -0.067 0.000 1.173 368 N CA 0.599 53.662 53.050 0.021 0.000 0.786 368 N CB -0.052 38.441 38.487 0.010 0.000 0.999 368 N HN 0.439 nan 8.380 nan 0.000 0.543 369 N N 1.969 120.650 118.700 -0.031 0.000 2.171 369 N HA 0.120 4.861 4.740 0.001 0.000 0.212 369 N C 0.907 176.409 175.510 -0.013 0.000 1.184 369 N CA 0.761 53.776 53.050 -0.057 0.000 0.888 369 N CB 0.989 39.444 38.487 -0.054 0.000 1.038 369 N HN 0.766 nan 8.380 nan 0.000 0.517 370 G N -0.403 108.402 108.800 0.008 0.000 2.789 370 G HA2 0.086 4.047 3.960 0.001 0.000 0.218 370 G HA3 0.086 4.047 3.960 0.001 0.000 0.218 370 G C 0.105 175.019 174.900 0.023 0.000 0.980 370 G CA -0.151 44.956 45.100 0.012 0.000 0.848 370 G HN 0.543 nan 8.290 nan 0.000 0.591 371 G N -0.989 107.833 108.800 0.038 0.000 2.488 371 G HA2 0.623 4.583 3.960 0.001 0.000 0.301 371 G HA3 0.623 4.583 3.960 0.001 0.000 0.301 371 G C -1.974 172.960 174.900 0.057 0.000 1.339 371 G CA -0.737 44.388 45.100 0.041 0.000 0.803 371 G HN 0.705 nan 8.290 nan 0.000 0.482 372 L N 1.209 122.460 121.223 0.047 0.000 2.325 372 L HA 0.618 4.959 4.340 0.001 0.000 0.279 372 L C -1.919 174.984 176.870 0.054 0.000 1.054 372 L CA -1.860 53.010 54.840 0.050 0.000 0.804 372 L CB 1.206 43.281 42.059 0.027 0.000 1.200 372 L HN 0.261 nan 8.230 nan 0.000 0.436 373 P HA 0.226 nan 4.420 nan 0.000 0.272 373 P C -0.744 176.527 177.300 -0.048 0.000 1.223 373 P CA -0.024 63.091 63.100 0.024 0.000 0.784 373 P CB 0.454 32.159 31.700 0.008 0.000 0.923 374 I N 1.678 122.203 120.570 -0.075 0.000 2.342 374 I HA 0.600 4.771 4.170 0.001 0.000 0.291 374 I C 0.939 176.969 176.117 -0.145 0.000 1.010 374 I CA 0.523 61.774 61.300 -0.081 0.000 1.308 374 I CB 0.582 38.549 38.000 -0.054 0.000 1.400 374 I HN 0.530 nan 8.210 nan 0.000 0.488 375 G N 4.542 113.266 108.800 -0.126 0.000 2.361 375 G HA2 0.036 3.996 3.960 0.001 0.000 0.305 375 G HA3 0.036 3.996 3.960 0.001 0.000 0.305 375 G C -1.427 173.401 174.900 -0.120 0.000 1.367 375 G CA -1.018 43.989 45.100 -0.155 0.000 0.951 375 G HN 0.552 nan 8.290 nan 0.000 0.615 376 E N 0.917 121.044 120.200 -0.121 0.000 2.159 376 E HA 0.266 4.617 4.350 0.001 0.000 0.272 376 E C 0.347 176.912 176.600 -0.058 0.000 1.138 376 E CA -0.096 56.256 56.400 -0.080 0.000 0.915 376 E CB 0.601 30.248 29.700 -0.089 0.000 1.028 376 E HN 0.373 nan 8.360 nan 0.000 0.423 377 R N 3.462 123.948 120.500 -0.022 0.000 2.421 377 R HA 0.198 4.539 4.340 0.001 0.000 0.305 377 R C 0.254 176.591 176.300 0.061 0.000 1.039 377 R CA 0.250 56.358 56.100 0.013 0.000 1.003 377 R CB -0.287 30.024 30.300 0.019 0.000 0.959 377 R HN 0.535 nan 8.270 nan 0.000 0.427 378 I N -0.931 119.700 120.570 0.103 0.000 2.865 378 I HA 0.526 4.697 4.170 0.001 0.000 0.302 378 I C -0.781 175.470 176.117 0.222 0.000 1.140 378 I CA -1.351 60.062 61.300 0.188 0.000 1.021 378 I CB 1.923 40.093 38.000 0.284 0.000 1.233 378 I HN 0.229 nan 8.210 nan 0.000 0.427 379 I N 4.697 125.413 120.570 0.242 0.000 2.377 379 I HA 0.416 4.586 4.170 0.001 0.000 0.293 379 I C -0.250 176.062 176.117 0.325 0.000 0.987 379 I CA -0.883 60.565 61.300 0.246 0.000 1.185 379 I CB 1.622 39.721 38.000 0.166 0.000 1.341 379 I HN 0.366 nan 8.210 nan 0.000 0.455 380 V N 6.029 126.180 119.914 0.394 0.000 2.313 380 V HA 0.753 4.873 4.120 0.001 0.000 0.278 380 V C 0.325 176.665 176.094 0.409 0.000 1.017 380 V CA -0.354 62.228 62.300 0.469 0.000 0.823 380 V CB 1.210 33.380 31.823 0.579 0.000 1.010 380 V HN 0.929 nan 8.190 nan 0.000 0.443 381 A N 3.732 126.656 122.820 0.174 0.000 2.485 381 A HA 1.092 5.413 4.320 0.001 0.000 0.292 381 A C 0.072 177.463 177.584 -0.321 0.000 1.147 381 A CA -0.110 51.814 52.037 -0.188 0.000 0.750 381 A CB 2.218 21.169 19.000 -0.083 0.000 1.331 381 A HN 1.409 nan 8.150 nan 0.000 0.419 382 G N -0.577 107.856 108.800 -0.611 0.000 2.323 382 G HA2 0.505 4.465 3.960 0.001 0.000 0.291 382 G HA3 0.505 4.465 3.960 0.001 0.000 0.291 382 G C -1.584 173.187 174.900 -0.215 0.000 1.278 382 G CA -0.675 44.258 45.100 -0.279 0.000 0.860 382 G HN 0.779 nan 8.290 nan 0.000 0.504 383 R N -0.825 119.605 120.500 -0.117 0.000 2.686 383 R HA 0.660 5.001 4.340 0.001 0.000 0.286 383 R C -1.322 174.943 176.300 -0.060 0.000 0.969 383 R CA -0.624 55.322 56.100 -0.256 0.000 0.898 383 R CB 2.304 32.248 30.300 -0.592 0.000 1.183 383 R HN 0.395 nan 8.270 nan 0.000 0.456 384 V N 5.515 125.414 119.914 -0.025 0.000 2.311 384 V HA 0.302 4.423 4.120 0.001 0.000 0.275 384 V C 0.172 176.237 176.094 -0.048 0.000 1.022 384 V CA -0.531 61.764 62.300 -0.009 0.000 0.830 384 V CB 0.999 32.850 31.823 0.046 0.000 1.012 384 V HN 0.568 nan 8.190 nan 0.000 0.452 385 V N 1.696 121.575 119.914 -0.058 0.000 3.166 385 V HA 0.857 4.978 4.120 0.001 0.000 0.317 385 V C -0.374 175.718 176.094 -0.004 0.000 1.136 385 V CA -0.797 61.480 62.300 -0.039 0.000 1.035 385 V CB 2.203 33.991 31.823 -0.059 0.000 1.110 385 V HN 0.728 nan 8.190 nan 0.000 0.450 386 D N -0.171 120.247 120.400 0.030 0.000 2.549 386 D HA 0.272 4.913 4.640 0.001 0.000 0.270 386 D C 0.730 177.033 176.300 0.004 0.000 1.181 386 D CA -0.526 53.508 54.000 0.056 0.000 1.070 386 D CB 1.036 41.919 40.800 0.139 0.000 1.154 386 D HN 0.583 nan 8.370 nan 0.000 0.602 387 Q N -1.412 118.357 119.800 -0.052 0.000 2.364 387 Q HA -0.117 4.223 4.340 0.001 0.000 0.209 387 Q C 0.989 176.834 176.000 -0.259 0.000 0.977 387 Q CA 1.100 56.785 55.803 -0.196 0.000 0.885 387 Q CB -0.262 28.299 28.738 -0.295 0.000 0.941 387 Q HN 0.525 nan 8.270 nan 0.000 0.464 388 Y N -0.951 119.334 120.300 -0.026 0.000 2.490 388 Y HA 0.132 4.683 4.550 0.002 0.000 0.281 388 Y C 1.607 177.489 175.900 -0.029 0.000 1.174 388 Y CA 0.349 58.432 58.100 -0.028 0.000 1.295 388 Y CB 0.692 39.136 38.460 -0.027 0.000 1.062 388 Y HN 0.212 nan 8.280 nan 0.000 0.522 389 G N 0.642 109.488 108.800 0.077 0.000 2.179 389 G HA2 -0.333 3.628 3.960 0.001 0.000 0.260 389 G HA3 -0.333 3.628 3.960 0.001 0.000 0.260 389 G C 0.341 175.262 174.900 0.034 0.000 0.977 389 G CA 0.067 45.186 45.100 0.032 0.000 0.641 389 G HN 0.327 nan 8.290 nan 0.000 0.533 390 K N 1.364 121.805 120.400 0.069 0.000 2.368 390 K HA 0.405 4.726 4.320 0.001 0.000 0.282 390 K C -2.227 174.385 176.600 0.020 0.000 1.035 390 K CA -1.603 54.710 56.287 0.043 0.000 0.973 390 K CB 0.722 33.255 32.500 0.056 0.000 0.957 390 K HN 0.053 nan 8.250 nan 0.000 0.474 391 P HA -0.030 nan 4.420 nan 0.000 0.269 391 P C -1.125 176.177 177.300 0.004 0.000 1.209 391 P CA -0.338 62.746 63.100 -0.027 0.000 0.776 391 P CB 0.713 32.391 31.700 -0.037 0.000 0.876 392 V N 5.322 125.240 119.914 0.006 0.000 2.277 392 V HA 0.274 4.395 4.120 0.001 0.000 0.269 392 V C -1.810 174.305 176.094 0.035 0.000 1.036 392 V CA -1.659 60.663 62.300 0.037 0.000 0.821 392 V CB 0.743 32.598 31.823 0.053 0.000 1.052 392 V HN 0.577 nan 8.190 nan 0.000 0.462 393 P HA 0.295 nan 4.420 nan 0.000 0.279 393 P C -0.157 177.170 177.300 0.045 0.000 1.252 393 P CA -0.419 62.702 63.100 0.035 0.000 0.811 393 P CB 0.544 32.261 31.700 0.029 0.000 1.035 394 N N -2.496 116.228 118.700 0.040 0.000 2.716 394 N HA -0.155 4.586 4.740 0.001 0.000 0.250 394 N C -0.297 175.271 175.510 0.096 0.000 1.033 394 N CA 0.965 54.044 53.050 0.049 0.000 0.727 394 N CB -1.682 36.825 38.487 0.033 0.000 0.950 394 N HN 0.453 nan 8.380 nan 0.000 0.541 395 T N 0.087 114.701 114.554 0.099 0.000 2.925 395 T HA 0.560 4.910 4.350 0.001 0.000 0.285 395 T C -0.486 174.304 174.700 0.150 0.000 1.021 395 T CA -0.732 61.455 62.100 0.145 0.000 1.042 395 T CB 1.002 69.939 68.868 0.115 0.000 1.037 395 T HN 0.199 nan 8.240 nan 0.000 0.481 396 L N 5.446 126.794 121.223 0.208 0.000 2.281 396 L HA 0.561 4.902 4.340 0.001 0.000 0.285 396 L C -0.966 175.962 176.870 0.096 0.000 1.074 396 L CA -0.013 54.903 54.840 0.126 0.000 0.817 396 L CB 0.673 42.715 42.059 -0.029 0.000 1.168 396 L HN 0.369 nan 8.230 nan 0.000 0.434 397 V N 5.417 125.392 119.914 0.102 0.000 2.350 397 V HA 0.466 4.587 4.120 0.001 0.000 0.285 397 V C -0.162 176.065 176.094 0.222 0.000 1.014 397 V CA -0.675 61.713 62.300 0.148 0.000 0.831 397 V CB 1.231 33.113 31.823 0.098 0.000 1.000 397 V HN 0.756 nan 8.190 nan 0.000 0.433 398 E N 4.864 125.140 120.200 0.127 0.000 2.207 398 E HA 0.844 5.194 4.350 0.001 0.000 0.270 398 E C -0.655 175.870 176.600 -0.125 0.000 0.927 398 E CA -0.832 55.614 56.400 0.078 0.000 0.799 398 E CB 2.386 32.142 29.700 0.093 0.000 1.172 398 E HN 0.737 nan 8.360 nan 0.000 0.404 399 M N 0.270 119.731 119.600 -0.232 0.000 2.520 399 M HA 0.724 5.205 4.480 0.001 0.000 0.283 399 M C -1.979 174.308 176.300 -0.023 0.000 1.237 399 M CA -0.707 54.320 55.300 -0.454 0.000 0.885 399 M CB 1.314 33.124 32.600 -1.317 0.000 1.727 399 M HN 0.585 nan 8.290 nan 0.000 0.468 400 W N 0.827 121.948 121.300 -0.299 0.000 3.217 400 W HA 0.846 5.508 4.660 0.002 0.000 0.323 400 W C -1.836 174.647 176.519 -0.059 0.000 1.216 400 W CA -0.449 56.785 57.345 -0.185 0.000 1.194 400 W CB 0.930 30.286 29.460 -0.173 0.000 1.397 400 W HN 1.173 nan 8.180 nan 0.000 0.537 401 Q N 1.714 121.572 119.800 0.098 0.000 2.738 401 Q HA 0.806 5.147 4.340 0.001 0.000 0.301 401 Q C -1.377 174.713 176.000 0.150 0.000 0.901 401 Q CA -1.262 54.580 55.803 0.065 0.000 0.756 401 Q CB 1.547 30.308 28.738 0.039 0.000 1.463 401 Q HN 0.894 nan 8.270 nan 0.000 0.432 402 A N 0.898 123.796 122.820 0.130 0.000 2.242 402 A HA 0.633 4.953 4.320 0.001 0.000 0.304 402 A C -0.283 177.433 177.584 0.219 0.000 1.100 402 A CA -0.173 51.957 52.037 0.155 0.000 0.860 402 A CB 0.141 19.218 19.000 0.128 0.000 1.168 402 A HN 0.823 nan 8.150 nan 0.000 0.503 403 N N -0.479 118.320 118.700 0.164 0.000 2.328 403 N HA 0.354 5.094 4.740 0.001 0.000 0.277 403 N C 0.850 176.294 175.510 -0.110 0.000 1.286 403 N CA 0.249 53.285 53.050 -0.023 0.000 0.949 403 N CB -0.033 38.475 38.487 0.035 0.000 1.136 403 N HN 0.630 nan 8.380 nan 0.000 0.550 404 A N -1.872 120.829 122.820 -0.198 0.000 2.178 404 A HA 0.093 4.414 4.320 0.001 0.000 0.218 404 A C 1.624 179.186 177.584 -0.036 0.000 1.157 404 A CA 1.393 53.344 52.037 -0.143 0.000 0.689 404 A CB -1.326 17.575 19.000 -0.164 0.000 0.787 404 A HN 0.820 nan 8.150 nan 0.000 0.465 405 G N -2.705 106.108 108.800 0.021 0.000 3.324 405 G HA2 0.405 4.366 3.960 0.001 0.000 0.251 405 G HA3 0.405 4.366 3.960 0.001 0.000 0.251 405 G C 1.010 176.067 174.900 0.261 0.000 1.072 405 G CA 0.431 45.595 45.100 0.106 0.000 0.787 405 G HN 1.501 nan 8.290 nan 0.000 0.537 406 G N -0.101 108.841 108.800 0.237 0.000 2.157 406 G HA2 -0.265 3.696 3.960 0.001 0.000 0.248 406 G HA3 -0.265 3.696 3.960 0.001 0.000 0.248 406 G C 0.425 175.490 174.900 0.274 0.000 0.979 406 G CA 0.264 45.580 45.100 0.360 0.000 0.650 406 G HN 0.694 nan 8.290 nan 0.000 0.529 407 R N 0.365 120.984 120.500 0.198 0.000 2.221 407 R HA 0.617 4.958 4.340 0.001 0.000 0.327 407 R C 0.419 176.740 176.300 0.035 0.000 1.033 407 R CA -0.043 56.126 56.100 0.115 0.000 0.887 407 R CB 0.233 30.578 30.300 0.075 0.000 1.057 407 R HN 0.410 nan 8.270 nan 0.000 0.455 408 C N 4.444 123.719 119.300 -0.042 0.000 2.405 408 C HA 0.474 4.935 4.460 0.001 0.000 0.365 408 C C 0.467 175.460 174.990 0.006 0.000 1.233 408 C CA -0.772 58.231 59.018 -0.025 0.000 2.230 408 C CB 0.311 28.000 27.740 -0.085 0.000 2.443 408 C HN 0.953 nan 8.230 nan 0.000 0.556 409 R N 3.827 124.323 120.500 -0.007 0.000 3.266 409 R HA 0.263 4.604 4.340 0.001 0.000 0.224 409 R C -0.435 175.883 176.300 0.030 0.000 1.525 409 R CA 0.184 56.266 56.100 -0.030 0.000 1.364 409 R CB -0.647 29.565 30.300 -0.145 0.000 1.276 409 R HN 0.876 nan 8.270 nan 0.000 0.660 410 H N 1.173 120.213 119.070 -0.050 0.000 3.046 410 H HA 0.153 4.710 4.556 0.001 0.000 0.361 410 H C -0.195 175.116 175.328 -0.027 0.000 1.235 410 H CA -0.643 55.379 56.048 -0.043 0.000 1.146 410 H CB 1.759 31.492 29.762 -0.049 0.000 1.859 410 H HN 0.151 nan 8.280 nan 0.000 0.548 411 K N 1.623 122.044 120.400 0.036 0.000 2.097 411 K HA -0.010 4.311 4.320 0.001 0.000 0.205 411 K C 1.394 178.100 176.600 0.178 0.000 1.050 411 K CA 1.480 57.814 56.287 0.078 0.000 0.938 411 K CB -0.069 32.415 32.500 -0.027 0.000 0.718 411 K HN 0.537 nan 8.250 nan 0.000 0.442 412 N N 0.433 119.349 118.700 0.359 0.000 2.494 412 N HA -0.094 4.646 4.740 0.001 0.000 0.182 412 N C -0.303 175.245 175.510 0.064 0.000 1.076 412 N CA 0.161 53.301 53.050 0.150 0.000 0.908 412 N CB 0.116 38.646 38.487 0.071 0.000 0.967 412 N HN 0.081 nan 8.380 nan 0.000 0.449 413 D N 0.974 121.416 120.400 0.070 0.000 2.422 413 D HA 0.077 4.718 4.640 0.001 0.000 0.227 413 D C -0.060 176.275 176.300 0.059 0.000 1.190 413 D CA -0.191 53.824 54.000 0.025 0.000 0.905 413 D CB 0.329 41.121 40.800 -0.013 0.000 1.034 413 D HN -0.100 nan 8.370 nan 0.000 0.507 414 R N 3.264 123.805 120.500 0.069 0.000 2.702 414 R HA 0.065 4.405 4.340 0.001 0.000 0.314 414 R C -0.287 176.085 176.300 0.120 0.000 1.152 414 R CA -0.640 55.504 56.100 0.074 0.000 1.097 414 R CB -1.014 29.320 30.300 0.057 0.000 1.343 414 R HN 0.420 nan 8.270 nan 0.000 0.575 415 Y N 2.137 122.427 120.300 -0.017 0.000 2.442 415 Y HA -0.015 4.536 4.550 0.001 0.000 0.330 415 Y C 1.606 177.513 175.900 0.011 0.000 1.129 415 Y CA -1.012 57.083 58.100 -0.008 0.000 1.365 415 Y CB 0.766 39.211 38.460 -0.024 0.000 1.233 415 Y HN 0.178 nan 8.280 nan 0.000 0.529 416 L N 3.282 124.347 121.223 -0.265 0.000 2.549 416 L HA 0.218 4.558 4.340 0.001 0.000 0.230 416 L C 0.780 177.400 176.870 -0.418 0.000 1.162 416 L CA 0.579 55.248 54.840 -0.285 0.000 0.834 416 L CB -0.826 41.158 42.059 -0.126 0.000 0.947 416 L HN 0.609 nan 8.230 nan 0.000 0.452 417 A N 2.260 124.599 122.820 -0.803 0.000 2.409 417 A HA 0.506 4.827 4.320 0.001 0.000 0.262 417 A C -1.981 175.463 177.584 -0.234 0.000 1.113 417 A CA -1.267 50.478 52.037 -0.487 0.000 0.790 417 A CB -0.354 18.339 19.000 -0.511 0.000 1.046 417 A HN 0.216 nan 8.150 nan 0.000 0.496 418 P HA 0.194 nan 4.420 nan 0.000 0.272 418 P C -0.376 176.907 177.300 -0.029 0.000 1.240 418 P CA -0.178 62.884 63.100 -0.063 0.000 0.791 418 P CB 0.646 32.321 31.700 -0.042 0.000 0.978 419 L N 0.789 122.008 121.223 -0.006 0.000 2.439 419 L HA 0.242 4.583 4.340 0.001 0.000 0.261 419 L C 0.994 177.880 176.870 0.028 0.000 1.153 419 L CA -0.162 54.686 54.840 0.014 0.000 0.808 419 L CB 0.260 42.330 42.059 0.019 0.000 1.126 419 L HN 0.364 nan 8.230 nan 0.000 0.460 420 D N 3.130 123.558 120.400 0.047 0.000 2.373 420 D HA 0.178 4.819 4.640 0.001 0.000 0.227 420 D C -1.650 174.715 176.300 0.108 0.000 1.091 420 D CA -1.913 52.128 54.000 0.069 0.000 0.840 420 D CB 1.774 42.619 40.800 0.074 0.000 1.060 420 D HN 0.218 nan 8.370 nan 0.000 0.502 421 P HA -0.098 nan 4.420 nan 0.000 0.226 421 P C -0.002 177.493 177.300 0.324 0.000 1.146 421 P CA 0.852 64.072 63.100 0.200 0.000 0.773 421 P CB 0.346 32.122 31.700 0.128 0.000 0.772 422 N N -2.013 116.855 118.700 0.279 0.000 2.204 422 N HA 0.191 4.931 4.740 0.001 0.000 0.219 422 N C -0.623 175.124 175.510 0.394 0.000 1.151 422 N CA -0.283 52.977 53.050 0.350 0.000 0.867 422 N CB 0.181 38.791 38.487 0.206 0.000 1.043 422 N HN 0.071 nan 8.380 nan 0.000 0.516 423 F N -0.598 119.333 119.950 -0.031 0.000 2.539 423 F HA 0.530 5.057 4.527 0.001 0.000 0.318 423 F C 0.952 176.280 175.800 -0.786 0.000 1.135 423 F CA -0.855 56.992 58.000 -0.254 0.000 0.915 423 F CB 1.594 40.509 39.000 -0.141 0.000 1.176 423 F HN -0.073 nan 8.300 nan 0.000 0.440 424 G N 1.631 109.590 108.800 -1.401 0.000 2.645 424 G HA2 0.361 4.321 3.960 0.001 0.000 0.207 424 G HA3 0.361 4.321 3.960 0.001 0.000 0.207 424 G C 1.016 175.364 174.900 -0.920 0.000 1.145 424 G CA 0.312 44.626 45.100 -1.310 0.000 0.831 424 G HN 1.580 nan 8.290 nan 0.000 0.563 425 G N -1.232 106.826 108.800 -1.237 0.000 2.144 425 G HA2 -0.105 3.856 3.960 0.001 0.000 0.218 425 G HA3 -0.105 3.856 3.960 0.001 0.000 0.218 425 G C -0.065 174.654 174.900 -0.303 0.000 0.988 425 G CA 0.073 44.710 45.100 -0.771 0.000 0.659 425 G HN 0.973 nan 8.290 nan 0.000 0.522 426 V N -0.135 119.617 119.914 -0.271 0.000 2.581 426 V HA 0.964 5.085 4.120 0.001 0.000 0.303 426 V C 0.687 176.742 176.094 -0.065 0.000 1.041 426 V CA -0.010 62.227 62.300 -0.106 0.000 0.907 426 V CB 1.730 33.506 31.823 -0.078 0.000 0.994 426 V HN 1.171 nan 8.190 nan 0.000 0.442 427 G N 3.308 112.084 108.800 -0.041 0.000 2.704 427 G HA2 0.838 4.799 3.960 0.001 0.000 0.293 427 G HA3 0.838 4.799 3.960 0.001 0.000 0.293 427 G C -1.261 173.746 174.900 0.178 0.000 1.421 427 G CA -0.899 44.241 45.100 0.067 0.000 0.870 427 G HN 0.939 nan 8.290 nan 0.000 0.492 431 T N -0.051 114.481 114.554 -0.036 0.000 2.932 431 T HA 0.447 4.798 4.350 0.001 0.000 0.312 431 T C 0.276 174.980 174.700 0.006 0.000 1.071 431 T CA 0.016 62.132 62.100 0.027 0.000 1.128 431 T CB 0.490 69.405 68.868 0.078 0.000 0.984 431 T HN 0.670 nan 8.240 nan 0.000 0.549 432 D N 1.851 122.271 120.400 0.033 0.000 2.376 432 D HA 0.167 4.808 4.640 0.001 0.000 0.268 432 D C 1.415 177.742 176.300 0.045 0.000 1.252 432 D CA -0.616 53.401 54.000 0.029 0.000 1.041 432 D CB -0.365 40.458 40.800 0.037 0.000 1.109 432 D HN 0.391 nan 8.370 nan 0.000 0.552 433 S N -1.200 114.527 115.700 0.045 0.000 2.400 433 S HA -0.127 4.343 4.470 0.001 0.000 0.232 433 S C 0.835 175.467 174.600 0.053 0.000 1.025 433 S CA 1.147 59.373 58.200 0.042 0.000 0.993 433 S CB -0.302 62.920 63.200 0.037 0.000 0.808 433 S HN 0.474 nan 8.310 nan 0.000 0.478 434 D N -0.004 120.453 120.400 0.094 0.000 2.368 434 D HA 0.264 4.905 4.640 0.001 0.000 0.218 434 D C 1.235 177.516 176.300 -0.031 0.000 1.112 434 D CA 0.435 54.490 54.000 0.091 0.000 0.834 434 D CB 0.465 41.402 40.800 0.228 0.000 0.953 434 D HN 0.470 nan 8.370 nan 0.000 0.505 435 G N 1.048 109.842 108.800 -0.010 0.000 2.162 435 G HA2 -0.310 3.650 3.960 0.001 0.000 0.260 435 G HA3 -0.310 3.650 3.960 0.001 0.000 0.260 435 G C 0.034 174.883 174.900 -0.085 0.000 0.976 435 G CA -0.085 44.977 45.100 -0.064 0.000 0.655 435 G HN 0.346 nan 8.290 nan 0.000 0.533 436 Y N 0.119 120.434 120.300 0.025 0.000 2.309 436 Y HA 0.549 5.100 4.550 0.001 0.000 0.327 436 Y C 0.756 176.665 175.900 0.016 0.000 1.172 436 Y CA -0.120 57.974 58.100 -0.010 0.000 1.280 436 Y CB 0.653 39.075 38.460 -0.064 0.000 1.234 436 Y HN 0.420 nan 8.280 nan 0.000 0.512 437 Y N -0.547 119.830 120.300 0.128 0.000 2.570 437 Y HA 0.834 5.384 4.550 0.001 0.000 0.345 437 Y C -0.988 174.902 175.900 -0.017 0.000 1.014 437 Y CA -1.547 56.540 58.100 -0.022 0.000 1.063 437 Y CB 1.732 40.184 38.460 -0.013 0.000 1.272 437 Y HN 0.448 nan 8.280 nan 0.000 0.477 438 S N 1.525 117.131 115.700 -0.156 0.000 2.543 438 S HA 0.775 5.246 4.470 0.001 0.000 0.271 438 S C -1.776 172.746 174.600 -0.131 0.000 1.148 438 S CA -0.711 57.427 58.200 -0.104 0.000 0.914 438 S CB 0.836 64.007 63.200 -0.048 0.000 1.096 438 S HN 0.660 nan 8.310 nan 0.000 0.471 439 F N 0.895 121.047 119.950 0.338 0.000 2.588 439 F HA 0.690 5.218 4.527 0.001 0.000 0.314 439 F C 0.339 176.288 175.800 0.248 0.000 1.069 439 F CA -0.862 57.332 58.000 0.323 0.000 0.931 439 F CB 2.276 41.469 39.000 0.323 0.000 1.260 439 F HN 0.627 nan 8.300 nan 0.000 0.465 440 R N 1.485 122.232 120.500 0.410 0.000 2.513 440 R HA 0.678 5.018 4.340 0.001 0.000 0.301 440 R C -1.196 175.258 176.300 0.255 0.000 0.968 440 R CA -0.093 56.165 56.100 0.265 0.000 0.872 440 R CB 2.004 32.404 30.300 0.166 0.000 1.177 440 R HN 0.864 nan 8.270 nan 0.000 0.444 441 T N 3.106 117.798 114.554 0.231 0.000 2.665 441 T HA 0.477 4.828 4.350 0.001 0.000 0.303 441 T C -1.278 173.487 174.700 0.108 0.000 1.334 441 T CA -0.687 61.548 62.100 0.226 0.000 1.011 441 T CB 0.854 69.876 68.868 0.257 0.000 1.573 441 T HN 0.531 nan 8.240 nan 0.000 0.492 442 I N 0.023 120.581 120.570 -0.020 0.000 2.525 442 I HA 0.657 4.827 4.170 0.001 0.000 0.301 442 I C -0.027 175.983 176.117 -0.178 0.000 0.992 442 I CA -1.052 60.146 61.300 -0.171 0.000 1.162 442 I CB 1.256 39.027 38.000 -0.381 0.000 1.332 442 I HN 0.529 nan 8.210 nan 0.000 0.458 443 K N 6.112 126.383 120.400 -0.215 0.000 2.402 443 K HA 0.279 4.600 4.320 0.001 0.000 0.285 443 K C -2.213 174.199 176.600 -0.312 0.000 1.054 443 K CA -1.403 54.665 56.287 -0.364 0.000 1.001 443 K CB 0.426 32.605 32.500 -0.534 0.000 0.946 443 K HN 0.489 nan 8.250 nan 0.000 0.473 444 P HA 0.064 nan 4.420 nan 0.000 0.272 444 P C -0.271 176.956 177.300 -0.122 0.000 1.230 444 P CA -0.341 62.680 63.100 -0.132 0.000 0.788 444 P CB 0.981 32.646 31.700 -0.057 0.000 0.949 445 G N 1.398 110.182 108.800 -0.026 0.000 2.461 445 G HA2 0.548 4.509 3.960 0.001 0.000 0.329 445 G HA3 0.548 4.509 3.960 0.001 0.000 0.329 445 G C -2.596 172.383 174.900 0.131 0.000 1.170 445 G CA -1.643 43.477 45.100 0.033 0.000 0.935 445 G HN 0.361 nan 8.290 nan 0.000 0.492 446 P HA 0.240 nan 4.420 nan 0.000 0.274 446 P C -1.486 176.057 177.300 0.406 0.000 1.237 446 P CA 0.031 63.264 63.100 0.223 0.000 0.793 446 P CB 0.733 32.569 31.700 0.227 0.000 0.977 447 Y N -1.456 118.981 120.300 0.228 0.000 2.524 447 Y HA 0.720 5.271 4.550 0.002 0.000 0.347 447 Y C -3.045 172.662 175.900 -0.323 0.000 1.005 447 Y CA -3.420 54.635 58.100 -0.074 0.000 1.025 447 Y CB 0.951 39.332 38.460 -0.132 0.000 1.275 447 Y HN 0.180 nan 8.280 nan 0.000 0.460 448 P HA 0.277 nan 4.420 nan 0.000 0.282 448 P C -1.316 175.905 177.300 -0.131 0.000 1.259 448 P CA 0.003 62.575 63.100 -0.882 0.000 0.826 448 P CB 1.577 32.353 31.700 -1.541 0.000 1.064 449 W N 0.883 121.965 121.300 -0.363 0.000 3.167 449 W HA 0.412 5.072 4.660 0.000 0.000 0.324 449 W C -0.859 175.578 176.519 -0.136 0.000 1.230 449 W CA -1.268 55.986 57.345 -0.152 0.000 1.184 449 W CB 0.424 29.876 29.460 -0.013 0.000 1.414 449 W HN 0.235 nan 8.180 nan 0.000 0.551 450 R N 2.838 123.282 120.500 -0.094 0.000 3.247 450 R HA 0.054 4.395 4.340 0.001 0.000 0.212 450 R C -0.036 176.071 176.300 -0.322 0.000 1.604 450 R CA 0.174 56.154 56.100 -0.200 0.000 1.279 450 R CB -0.185 30.070 30.300 -0.074 0.000 1.277 450 R HN 0.487 nan 8.270 nan 0.000 0.669 451 N N 0.692 118.997 118.700 -0.657 0.000 2.871 451 N HA 0.116 4.856 4.740 0.001 0.000 0.204 451 N C 0.591 175.842 175.510 -0.432 0.000 1.233 451 N CA 0.458 53.087 53.050 -0.702 0.000 1.124 451 N CB 0.161 37.746 38.487 -1.503 0.000 1.414 451 N HN 0.349 nan 8.380 nan 0.000 0.511 452 G N -0.348 108.182 108.800 -0.451 0.000 2.547 452 G HA2 0.340 4.301 3.960 0.001 0.000 0.291 452 G HA3 0.340 4.301 3.960 0.001 0.000 0.291 452 G C -1.801 172.964 174.900 -0.225 0.000 1.211 452 G CA -0.763 44.185 45.100 -0.253 0.000 0.950 452 G HN 0.280 nan 8.290 nan 0.000 0.504 453 P HA -0.024 nan 4.420 nan 0.000 0.221 453 P C 0.592 177.846 177.300 -0.077 0.000 1.150 453 P CA 0.995 64.037 63.100 -0.096 0.000 0.800 453 P CB 0.362 32.031 31.700 -0.051 0.000 0.787 454 N N -0.185 118.486 118.700 -0.048 0.000 2.679 454 N HA 0.088 4.829 4.740 0.001 0.000 0.302 454 N C -1.394 174.170 175.510 0.091 0.000 1.941 454 N CA -0.184 52.903 53.050 0.061 0.000 0.875 454 N CB -0.336 38.237 38.487 0.143 0.000 1.278 454 N HN -0.244 nan 8.380 nan 0.000 0.490 455 D N 0.265 120.580 120.400 -0.141 0.000 2.198 455 D HA 0.329 4.969 4.640 0.001 0.000 0.245 455 D C -0.719 175.522 176.300 -0.098 0.000 1.079 455 D CA 0.148 54.075 54.000 -0.121 0.000 0.854 455 D CB 0.656 41.166 40.800 -0.483 0.000 1.148 455 D HN 0.224 nan 8.370 nan 0.000 0.456 456 W N 2.249 123.651 121.300 0.170 0.000 2.739 456 W HA 0.356 5.017 4.660 0.001 0.000 0.331 456 W C 0.309 176.898 176.519 0.116 0.000 1.049 456 W CA -0.889 56.559 57.345 0.171 0.000 1.234 456 W CB 1.143 30.636 29.460 0.055 0.000 1.404 456 W HN -0.091 nan 8.180 nan 0.000 0.477 457 R N 2.754 123.303 120.500 0.081 0.000 2.441 457 R HA 0.378 4.718 4.340 0.001 0.000 0.284 457 R C -2.203 174.066 176.300 -0.051 0.000 1.070 457 R CA -2.147 53.801 56.100 -0.252 0.000 1.047 457 R CB 0.001 29.799 30.300 -0.838 0.000 1.016 457 R HN 0.131 nan 8.270 nan 0.000 0.477 458 P HA 0.129 nan 4.420 nan 0.000 0.277 458 P C -0.875 176.557 177.300 0.219 0.000 1.271 458 P CA -0.468 62.686 63.100 0.090 0.000 0.795 458 P CB 0.504 32.228 31.700 0.041 0.000 1.101 459 A N 1.752 124.691 122.820 0.199 0.000 2.491 459 A HA 0.341 4.661 4.320 0.001 0.000 0.261 459 A C 0.208 177.985 177.584 0.322 0.000 1.101 459 A CA 0.487 52.631 52.037 0.180 0.000 0.772 459 A CB -0.956 18.084 19.000 0.065 0.000 1.043 459 A HN 0.719 nan 8.150 nan 0.000 0.501 460 H N 0.245 119.337 119.070 0.037 0.000 3.016 460 H HA 0.702 5.258 4.556 0.001 0.000 0.362 460 H C -1.837 173.352 175.328 -0.231 0.000 1.233 460 H CA -1.313 54.593 56.048 -0.237 0.000 1.124 460 H CB 1.171 30.596 29.762 -0.561 0.000 1.850 460 H HN 0.424 nan 8.280 nan 0.000 0.549 461 I N 2.605 122.973 120.570 -0.337 0.000 2.447 461 I HA 0.177 4.347 4.170 0.001 0.000 0.287 461 I C -0.092 175.804 176.117 -0.368 0.000 1.023 461 I CA -0.641 60.486 61.300 -0.289 0.000 1.083 461 I CB 1.778 39.696 38.000 -0.136 0.000 1.245 461 I HN 0.462 nan 8.210 nan 0.000 0.434 462 H N 5.662 124.365 119.070 -0.612 0.000 2.652 462 H HA 0.331 4.888 4.556 0.002 0.000 0.349 462 H C -1.138 173.750 175.328 -0.733 0.000 1.099 462 H CA 0.334 55.867 56.048 -0.859 0.000 1.417 462 H CB 1.299 29.908 29.762 -1.922 0.000 1.457 462 H HN 0.298 nan 8.280 nan 0.000 0.568 463 F N -0.028 119.684 119.950 -0.397 0.000 2.532 463 F HA 0.427 4.955 4.527 0.002 0.000 0.321 463 F C 0.560 176.362 175.800 0.004 0.000 1.089 463 F CA -0.604 57.304 58.000 -0.153 0.000 0.926 463 F CB 2.379 41.362 39.000 -0.030 0.000 1.168 463 F HN 0.556 nan 8.300 nan 0.000 0.459 464 G N 3.569 112.511 108.800 0.237 0.000 2.702 464 G HA2 0.655 4.616 3.960 0.001 0.000 0.295 464 G HA3 0.655 4.616 3.960 0.001 0.000 0.295 464 G C -1.739 173.278 174.900 0.196 0.000 1.446 464 G CA -0.410 44.841 45.100 0.251 0.000 0.983 464 G HN 0.394 nan 8.290 nan 0.000 0.520 465 I N 1.967 122.642 120.570 0.174 0.000 2.436 465 I HA 0.288 4.459 4.170 0.001 0.000 0.289 465 I C 1.316 177.505 176.117 0.120 0.000 1.010 465 I CA -0.619 60.763 61.300 0.137 0.000 1.098 465 I CB 2.119 40.187 38.000 0.113 0.000 1.266 465 I HN 0.523 nan 8.210 nan 0.000 0.434 466 S N 4.018 119.799 115.700 0.134 0.000 2.336 466 S HA 0.440 4.911 4.470 0.001 0.000 0.216 466 S C 1.139 175.801 174.600 0.103 0.000 1.032 466 S CA 0.441 58.735 58.200 0.157 0.000 0.973 466 S CB -0.713 62.665 63.200 0.296 0.000 0.888 466 S HN 1.401 nan 8.310 nan 0.000 0.455 467 G N 1.954 110.819 108.800 0.108 0.000 2.760 467 G HA2 -0.126 3.835 3.960 0.001 0.000 0.246 467 G HA3 -0.126 3.835 3.960 0.001 0.000 0.246 467 G C -2.072 172.866 174.900 0.063 0.000 1.359 467 G CA -0.252 44.891 45.100 0.071 0.000 0.861 467 G HN 0.365 nan 8.290 nan 0.000 0.541 468 P HA 0.105 nan 4.420 nan 0.000 0.233 468 P C 0.737 178.048 177.300 0.018 0.000 1.167 468 P CA 1.817 64.971 63.100 0.090 0.000 0.770 468 P CB 0.042 31.872 31.700 0.218 0.000 0.837 469 S N -0.971 114.648 115.700 -0.134 0.000 2.638 469 S HA 0.382 4.852 4.470 0.001 0.000 0.274 469 S C 0.884 175.369 174.600 -0.191 0.000 1.157 469 S CA -0.785 57.288 58.200 -0.213 0.000 0.826 469 S CB 0.494 63.415 63.200 -0.464 0.000 1.139 469 S HN -0.021 nan 8.310 nan 0.000 0.474 470 I N -1.337 119.150 120.570 -0.138 0.000 3.001 470 I HA 0.258 4.429 4.170 0.001 0.000 0.268 470 I C 1.997 178.038 176.117 -0.128 0.000 1.267 470 I CA 0.926 62.174 61.300 -0.086 0.000 1.472 470 I CB -0.557 37.418 38.000 -0.041 0.000 1.089 470 I HN 0.659 nan 8.210 nan 0.000 0.468 471 A N 1.955 124.628 122.820 -0.245 0.000 1.968 471 A HA -0.109 4.212 4.320 0.001 0.000 0.217 471 A C 2.434 179.861 177.584 -0.262 0.000 1.169 471 A CA 1.940 53.818 52.037 -0.265 0.000 0.638 471 A CB -1.074 17.690 19.000 -0.393 0.000 0.812 471 A HN 0.611 nan 8.150 nan 0.000 0.446 472 T N -2.568 111.781 114.554 -0.341 0.000 3.067 472 T HA 0.107 4.457 4.350 0.001 0.000 0.257 472 T C 0.901 175.566 174.700 -0.059 0.000 1.105 472 T CA 0.521 62.510 62.100 -0.187 0.000 1.104 472 T CB -0.356 68.398 68.868 -0.189 0.000 0.925 472 T HN 0.251 nan 8.240 nan 0.000 0.498 473 K N 1.612 121.983 120.400 -0.048 0.000 2.504 473 K HA 0.244 4.564 4.320 0.001 0.000 0.278 473 K C -0.841 175.783 176.600 0.040 0.000 1.025 473 K CA -0.135 56.164 56.287 0.019 0.000 1.093 473 K CB -0.266 32.249 32.500 0.026 0.000 0.873 473 K HN 0.406 nan 8.250 nan 0.000 0.483 474 L N 5.628 126.899 121.223 0.079 0.000 2.445 474 L HA 0.557 4.898 4.340 0.001 0.000 0.262 474 L C -1.570 175.384 176.870 0.140 0.000 0.974 474 L CA -0.594 54.308 54.840 0.104 0.000 0.822 474 L CB 1.633 43.763 42.059 0.119 0.000 1.339 474 L HN 0.635 nan 8.230 nan 0.000 0.409 475 I N 3.404 124.063 120.570 0.149 0.000 2.436 475 I HA 0.546 4.717 4.170 0.001 0.000 0.289 475 I C -0.125 176.082 176.117 0.151 0.000 1.010 475 I CA -0.116 61.293 61.300 0.181 0.000 1.098 475 I CB 1.738 39.868 38.000 0.217 0.000 1.266 475 I HN 0.706 nan 8.210 nan 0.000 0.434 476 T N 5.508 120.141 114.554 0.132 0.000 2.654 476 T HA 0.527 4.877 4.350 0.001 0.000 0.289 476 T C -1.463 173.198 174.700 -0.065 0.000 1.062 476 T CA -0.349 61.793 62.100 0.069 0.000 1.041 476 T CB 2.100 71.040 68.868 0.120 0.000 1.417 476 T HN 0.596 nan 8.240 nan 0.000 0.510 477 Q N 1.023 120.691 119.800 -0.219 0.000 2.331 477 Q HA 0.566 4.907 4.340 0.001 0.000 0.272 477 Q C -1.408 174.097 176.000 -0.826 0.000 1.062 477 Q CA -0.636 54.822 55.803 -0.574 0.000 0.806 477 Q CB 2.870 31.112 28.738 -0.827 0.000 1.312 477 Q HN 0.631 nan 8.270 nan 0.000 0.431 478 L N 2.583 123.219 121.223 -0.979 0.000 2.307 478 L HA 0.535 4.875 4.340 0.001 0.000 0.282 478 L C -1.601 174.522 176.870 -1.245 0.000 1.051 478 L CA -0.333 53.726 54.840 -1.302 0.000 0.804 478 L CB 0.507 41.704 42.059 -1.436 0.000 1.197 478 L HN 0.634 nan 8.230 nan 0.000 0.431 479 Y N 3.195 123.107 120.300 -0.646 0.000 2.587 479 Y HA 0.519 5.070 4.550 0.002 0.000 0.337 479 Y C -0.687 174.846 175.900 -0.613 0.000 1.065 479 Y CA -0.562 57.258 58.100 -0.467 0.000 1.126 479 Y CB 1.677 39.990 38.460 -0.246 0.000 1.279 479 Y HN 0.371 nan 8.280 nan 0.000 0.489 480 F N 0.300 120.233 119.950 -0.029 0.000 2.443 480 F HA 0.258 4.785 4.527 0.001 0.000 0.335 480 F C 0.352 176.165 175.800 0.020 0.000 1.104 480 F CA -1.102 56.829 58.000 -0.115 0.000 1.013 480 F CB 1.213 40.041 39.000 -0.287 0.000 1.136 480 F HN 0.407 nan 8.300 nan 0.000 0.470 481 E N 1.607 121.993 120.200 0.310 0.000 2.606 481 E HA 0.199 4.549 4.350 0.001 0.000 0.248 481 E C 1.071 177.787 176.600 0.194 0.000 1.005 481 E CA 1.162 57.710 56.400 0.247 0.000 0.946 481 E CB 0.062 29.938 29.700 0.293 0.000 0.928 481 E HN 0.937 nan 8.360 nan 0.000 0.494 482 G N 4.338 113.207 108.800 0.115 0.000 2.217 482 G HA2 -0.280 3.681 3.960 0.001 0.000 0.246 482 G HA3 -0.280 3.681 3.960 0.001 0.000 0.246 482 G C 0.140 175.071 174.900 0.052 0.000 0.990 482 G CA 0.107 45.252 45.100 0.075 0.000 0.627 482 G HN 0.697 nan 8.290 nan 0.000 0.522 483 D N 1.967 122.408 120.400 0.068 0.000 2.426 483 D HA 0.197 4.838 4.640 0.001 0.000 0.261 483 D C 0.046 176.345 176.300 -0.001 0.000 1.245 483 D CA -0.708 53.316 54.000 0.040 0.000 0.917 483 D CB 1.169 42.016 40.800 0.079 0.000 1.123 483 D HN 0.277 nan 8.370 nan 0.000 0.508 484 P HA -0.084 nan 4.420 nan 0.000 0.234 484 P C 1.446 178.720 177.300 -0.043 0.000 1.167 484 P CA 0.456 63.537 63.100 -0.032 0.000 0.763 484 P CB 0.355 32.034 31.700 -0.036 0.000 0.835 485 L N -1.213 119.986 121.223 -0.040 0.000 2.446 485 L HA 0.056 4.396 4.340 0.001 0.000 0.219 485 L C 2.551 179.368 176.870 -0.089 0.000 1.116 485 L CA 0.229 55.046 54.840 -0.039 0.000 0.844 485 L CB -0.482 41.575 42.059 -0.003 0.000 0.970 485 L HN -0.156 nan 8.230 nan 0.000 0.457 486 I N 1.163 121.655 120.570 -0.130 0.000 2.163 486 I HA -0.211 3.960 4.170 0.001 0.000 0.243 486 I C -0.297 175.688 176.117 -0.221 0.000 1.085 486 I CA 1.489 62.638 61.300 -0.253 0.000 1.347 486 I CB -1.308 36.548 38.000 -0.241 0.000 1.044 486 I HN 0.247 nan 8.210 nan 0.000 0.408 487 P HA -0.040 nan 4.420 nan 0.000 0.245 487 P C 1.378 178.627 177.300 -0.085 0.000 1.212 487 P CA 1.166 64.198 63.100 -0.113 0.000 0.774 487 P CB 0.195 31.847 31.700 -0.080 0.000 0.999 488 M N -1.296 118.260 119.600 -0.073 0.000 2.492 488 M HA 0.080 4.561 4.480 0.001 0.000 0.255 488 M C 0.999 177.291 176.300 -0.013 0.000 1.139 488 M CA 0.074 55.356 55.300 -0.031 0.000 1.096 488 M CB 0.182 32.779 32.600 -0.005 0.000 1.360 488 M HN -0.069 nan 8.290 nan 0.000 0.480 489 C N 2.498 121.766 119.300 -0.054 0.000 2.576 489 C HA 0.196 4.657 4.460 0.001 0.000 0.401 489 C C -1.207 173.760 174.990 -0.038 0.000 1.314 489 C CA -1.452 57.547 59.018 -0.031 0.000 1.855 489 C CB 0.435 28.086 27.740 -0.149 0.000 2.537 489 C HN 0.244 nan 8.230 nan 0.000 0.578 490 P HA -0.057 nan 4.420 nan 0.000 0.220 490 P C 1.363 178.649 177.300 -0.024 0.000 1.148 490 P CA 1.481 64.621 63.100 0.067 0.000 0.803 490 P CB 0.061 31.870 31.700 0.181 0.000 0.782 491 I N -1.583 118.882 120.570 -0.174 0.000 2.439 491 I HA -0.150 4.021 4.170 0.001 0.000 0.251 491 I C 1.945 177.929 176.117 -0.221 0.000 1.139 491 I CA 1.084 62.171 61.300 -0.355 0.000 1.438 491 I CB -0.368 37.253 38.000 -0.632 0.000 1.085 491 I HN -0.166 nan 8.210 nan 0.000 0.427 492 V N 0.549 120.310 119.914 -0.255 0.000 2.488 492 V HA -0.179 3.942 4.120 0.001 0.000 0.246 492 V C 2.109 178.093 176.094 -0.184 0.000 1.046 492 V CA 1.463 63.589 62.300 -0.290 0.000 1.053 492 V CB -0.591 30.936 31.823 -0.492 0.000 0.679 492 V HN 0.337 nan 8.190 nan 0.000 0.458 493 K N 1.007 121.327 120.400 -0.133 0.000 2.555 493 K HA -0.053 4.267 4.320 0.001 0.000 0.193 493 K C 2.181 178.754 176.600 -0.045 0.000 1.032 493 K CA 1.111 57.348 56.287 -0.083 0.000 1.004 493 K CB -0.149 32.319 32.500 -0.052 0.000 0.804 493 K HN 0.642 nan 8.250 nan 0.000 0.496 494 S N 0.519 116.200 115.700 -0.032 0.000 2.474 494 S HA -0.037 4.434 4.470 0.001 0.000 0.235 494 S C 0.860 175.454 174.600 -0.010 0.000 0.997 494 S CA 0.310 58.522 58.200 0.020 0.000 0.949 494 S CB -0.290 62.951 63.200 0.069 0.000 0.766 494 S HN 0.130 nan 8.310 nan 0.000 0.517 495 I N 1.878 122.409 120.570 -0.064 0.000 2.312 495 I HA 0.358 4.528 4.170 0.001 0.000 0.291 495 I C 1.396 177.440 176.117 -0.122 0.000 1.031 495 I CA -0.372 60.859 61.300 -0.114 0.000 1.293 495 I CB 1.335 39.224 38.000 -0.185 0.000 1.403 495 I HN 0.198 nan 8.210 nan 0.000 0.484 496 A N 5.410 128.171 122.820 -0.100 0.000 1.873 496 A HA -0.162 4.158 4.320 0.001 0.000 0.215 496 A C 1.184 178.700 177.584 -0.112 0.000 1.186 496 A CA 1.052 53.042 52.037 -0.078 0.000 0.616 496 A CB -0.493 18.485 19.000 -0.036 0.000 0.823 496 A HN 0.793 nan 8.150 nan 0.000 0.442 497 N N 0.659 119.251 118.700 -0.179 0.000 2.420 497 N HA 0.181 4.922 4.740 0.001 0.000 0.262 497 N C -1.706 173.647 175.510 -0.262 0.000 1.144 497 N CA -1.343 51.581 53.050 -0.210 0.000 0.952 497 N CB 1.200 39.515 38.487 -0.287 0.000 1.081 497 N HN 0.120 nan 8.380 nan 0.000 0.480 498 P HA -0.124 nan 4.420 nan 0.000 0.226 498 P C 0.047 177.263 177.300 -0.141 0.000 1.153 498 P CA 1.208 64.224 63.100 -0.139 0.000 0.777 498 P CB 0.314 31.966 31.700 -0.080 0.000 0.794 499 E N -0.049 120.067 120.200 -0.141 0.000 2.285 499 E HA 0.021 4.372 4.350 0.001 0.000 0.194 499 E C 2.146 178.637 176.600 -0.183 0.000 0.997 499 E CA 0.672 57.038 56.400 -0.057 0.000 0.845 499 E CB -0.270 29.500 29.700 0.116 0.000 0.782 499 E HN 0.210 nan 8.360 nan 0.000 0.491 500 A N 0.744 123.186 122.820 -0.631 0.000 1.930 500 A HA -0.066 4.255 4.320 0.001 0.000 0.215 500 A C 2.378 179.721 177.584 -0.400 0.000 1.176 500 A CA 0.606 52.073 52.037 -0.950 0.000 0.632 500 A CB -0.298 17.712 19.000 -1.650 0.000 0.819 500 A HN 0.102 nan 8.150 nan 0.000 0.445 501 V N 0.197 119.935 119.914 -0.292 0.000 2.490 501 V HA -0.238 3.882 4.120 0.001 0.000 0.250 501 V C 2.598 178.651 176.094 -0.068 0.000 1.061 501 V CA 1.833 64.035 62.300 -0.164 0.000 1.064 501 V CB -0.701 31.020 31.823 -0.171 0.000 0.670 501 V HN 0.524 nan 8.190 nan 0.000 0.461 502 Q N -0.277 119.491 119.800 -0.054 0.000 2.226 502 Q HA -0.217 4.124 4.340 0.001 0.000 0.204 502 Q C 2.226 178.263 176.000 0.061 0.000 0.975 502 Q CA 1.388 57.198 55.803 0.011 0.000 0.866 502 Q CB -0.255 28.495 28.738 0.020 0.000 0.915 502 Q HN 0.688 nan 8.270 nan 0.000 0.440 503 Q N -0.280 119.560 119.800 0.068 0.000 2.369 503 Q HA 0.020 4.361 4.340 0.001 0.000 0.206 503 Q C 1.736 177.847 176.000 0.184 0.000 0.963 503 Q CA 0.422 56.287 55.803 0.104 0.000 0.894 503 Q CB 0.251 29.063 28.738 0.124 0.000 0.965 503 Q HN 0.353 nan 8.270 nan 0.000 0.475 504 L N 0.435 121.768 121.223 0.182 0.000 2.567 504 L HA 0.093 4.434 4.340 0.001 0.000 0.225 504 L C 0.206 177.159 176.870 0.139 0.000 1.119 504 L CA -0.205 54.788 54.840 0.255 0.000 0.871 504 L CB 0.326 42.505 42.059 0.199 0.000 1.036 504 L HN 0.115 nan 8.230 nan 0.000 0.459 505 I N 1.256 121.906 120.570 0.133 0.000 2.337 505 I HA 0.215 4.386 4.170 0.001 0.000 0.291 505 I C 0.773 176.944 176.117 0.091 0.000 1.046 505 I CA -0.471 60.869 61.300 0.066 0.000 1.324 505 I CB 0.616 38.660 38.000 0.073 0.000 1.409 505 I HN -0.104 nan 8.210 nan 0.000 0.494 506 A N 8.258 131.049 122.820 -0.048 0.000 2.409 506 A HA 0.374 4.695 4.320 0.001 0.000 0.262 506 A C 0.363 178.113 177.584 0.276 0.000 1.113 506 A CA -0.506 51.577 52.037 0.078 0.000 0.790 506 A CB 0.257 19.141 19.000 -0.193 0.000 1.046 506 A HN 0.579 nan 8.150 nan 0.000 0.496 507 K N 2.115 122.678 120.400 0.272 0.000 2.156 507 K HA 0.297 4.617 4.320 0.001 0.000 0.271 507 K C -0.534 176.132 176.600 0.111 0.000 0.995 507 K CA -0.807 55.604 56.287 0.208 0.000 0.890 507 K CB 1.792 34.361 32.500 0.116 0.000 1.073 507 K HN 0.609 nan 8.250 nan 0.000 0.454 508 L N 2.484 123.665 121.223 -0.070 0.000 2.513 508 L HA -0.019 4.321 4.340 0.001 0.000 0.272 508 L C -0.169 176.565 176.870 -0.227 0.000 1.187 508 L CA 0.793 55.359 54.840 -0.457 0.000 0.895 508 L CB -0.001 41.857 42.059 -0.334 0.000 1.147 508 L HN 0.454 nan 8.230 nan 0.000 0.483 509 D N 5.229 125.485 120.400 -0.240 0.000 2.462 509 D HA 0.169 4.810 4.640 0.001 0.000 0.249 509 D C 0.801 177.043 176.300 -0.096 0.000 1.117 509 D CA -0.348 53.590 54.000 -0.104 0.000 0.900 509 D CB 0.807 41.582 40.800 -0.041 0.000 1.039 509 D HN 0.501 nan 8.370 nan 0.000 0.516 510 M N 1.409 120.960 119.600 -0.082 0.000 2.374 510 M HA -0.061 4.420 4.480 0.001 0.000 0.264 510 M C 1.247 177.524 176.300 -0.038 0.000 1.067 510 M CA 0.697 55.961 55.300 -0.060 0.000 1.103 510 M CB -0.496 32.074 32.600 -0.049 0.000 1.402 510 M HN 0.358 nan 8.290 nan 0.000 0.444 511 N N 0.360 119.041 118.700 -0.032 0.000 2.270 511 N HA -0.119 4.622 4.740 0.001 0.000 0.181 511 N C 1.057 176.553 175.510 -0.024 0.000 1.016 511 N CA 0.932 53.968 53.050 -0.024 0.000 0.870 511 N CB -0.323 38.151 38.487 -0.020 0.000 0.979 511 N HN 0.340 nan 8.380 nan 0.000 0.431 512 N N 0.407 119.093 118.700 -0.024 0.000 2.280 512 N HA 0.154 4.895 4.740 0.001 0.000 0.192 512 N C -0.509 174.998 175.510 -0.006 0.000 1.109 512 N CA -0.185 52.854 53.050 -0.017 0.000 0.855 512 N CB 0.302 38.782 38.487 -0.012 0.000 0.974 512 N HN 0.147 nan 8.380 nan 0.000 0.482 513 A N 0.093 122.906 122.820 -0.013 0.000 2.340 513 A HA 0.415 4.736 4.320 0.001 0.000 0.268 513 A C -0.160 177.425 177.584 0.001 0.000 1.100 513 A CA -0.416 51.618 52.037 -0.004 0.000 0.803 513 A CB 0.252 19.240 19.000 -0.020 0.000 1.043 513 A HN 0.210 nan 8.150 nan 0.000 0.488 514 N N 1.932 120.638 118.700 0.011 0.000 2.439 514 N HA 0.395 5.136 4.740 0.001 0.000 0.249 514 N C -2.823 172.691 175.510 0.007 0.000 1.003 514 N CA -1.440 51.616 53.050 0.011 0.000 0.942 514 N CB 0.961 39.459 38.487 0.020 0.000 1.115 514 N HN 0.291 nan 8.380 nan 0.000 0.505 515 P HA 0.034 nan 4.420 nan 0.000 0.262 515 P C 0.284 177.586 177.300 0.003 0.000 1.182 515 P CA 0.180 63.280 63.100 0.001 0.000 0.761 515 P CB 0.398 32.097 31.700 -0.001 0.000 0.795 516 M N -0.138 119.464 119.600 0.003 0.000 2.818 516 M HA -0.226 4.255 4.480 0.001 0.000 0.194 516 M C 0.226 176.530 176.300 0.006 0.000 0.586 516 M CA 1.236 56.538 55.300 0.003 0.000 0.664 516 M CB -2.084 30.518 32.600 0.003 0.000 2.418 516 M HN 0.482 nan 8.290 nan 0.000 0.517 517 D N -0.523 119.883 120.400 0.010 0.000 3.045 517 D HA 0.315 4.955 4.640 0.001 0.000 0.196 517 D C 0.036 176.348 176.300 0.019 0.000 1.520 517 D CA 1.490 55.499 54.000 0.015 0.000 1.466 517 D CB 0.734 41.545 40.800 0.018 0.000 1.152 517 D HN 0.551 nan 8.370 nan 0.000 0.254 518 C N 0.920 120.236 119.300 0.026 0.000 3.090 518 C HA 0.822 5.283 4.460 0.001 0.000 0.305 518 C C 0.160 175.174 174.990 0.039 0.000 1.292 518 C CA -1.200 57.841 59.018 0.039 0.000 1.482 518 C CB 0.554 28.329 27.740 0.057 0.000 1.897 518 C HN 0.375 nan 8.230 nan 0.000 0.469 519 L N 1.622 122.876 121.223 0.053 0.000 2.488 519 L HA 0.777 5.117 4.340 0.001 0.000 0.249 519 L C 0.642 177.550 176.870 0.064 0.000 1.151 519 L CA -0.103 54.756 54.840 0.032 0.000 0.806 519 L CB 1.115 43.194 42.059 0.033 0.000 1.261 519 L HN 1.073 nan 8.230 nan 0.000 0.484 520 A N 0.161 122.972 122.820 -0.015 0.000 2.515 520 A HA 0.707 5.028 4.320 0.001 0.000 0.298 520 A C -1.921 175.606 177.584 -0.095 0.000 1.059 520 A CA -0.326 51.737 52.037 0.044 0.000 0.698 520 A CB 1.143 20.161 19.000 0.030 0.000 1.289 520 A HN 0.480 nan 8.150 nan 0.000 0.404 521 Y N 0.274 120.667 120.300 0.156 0.000 2.391 521 Y HA 0.624 5.174 4.550 0.001 0.000 0.341 521 Y C 0.335 176.322 175.900 0.144 0.000 0.965 521 Y CA -0.322 57.878 58.100 0.166 0.000 1.067 521 Y CB 2.168 40.774 38.460 0.243 0.000 1.199 521 Y HN 0.807 nan 8.280 nan 0.000 0.450 522 R N 3.327 123.965 120.500 0.229 0.000 2.294 522 R HA 0.531 4.872 4.340 0.001 0.000 0.319 522 R C -2.036 174.425 176.300 0.267 0.000 0.984 522 R CA -0.342 55.870 56.100 0.187 0.000 0.861 522 R CB 0.479 30.842 30.300 0.105 0.000 1.104 522 R HN 0.559 nan 8.270 nan 0.000 0.451 523 F N 4.769 124.752 119.950 0.055 0.000 2.716 523 F HA 0.381 4.909 4.527 0.000 0.000 0.354 523 F C -1.305 174.534 175.800 0.065 0.000 1.168 523 F CA -1.135 56.873 58.000 0.013 0.000 1.045 523 F CB 1.096 40.050 39.000 -0.077 0.000 1.311 523 F HN 0.549 nan 8.300 nan 0.000 0.477 524 D N 6.455 126.702 120.400 -0.255 0.000 2.256 524 D HA 0.413 5.053 4.640 0.001 0.000 0.250 524 D C -0.107 175.863 176.300 -0.549 0.000 1.093 524 D CA 0.253 54.092 54.000 -0.269 0.000 0.882 524 D CB 2.185 42.897 40.800 -0.147 0.000 1.185 524 D HN 0.421 nan 8.370 nan 0.000 0.437 525 I N 1.307 121.646 120.570 -0.385 0.000 2.404 525 I HA 0.237 4.408 4.170 0.001 0.000 0.293 525 I C -0.371 175.639 176.117 -0.179 0.000 0.992 525 I CA -0.921 60.150 61.300 -0.382 0.000 1.149 525 I CB 2.046 39.859 38.000 -0.312 0.000 1.315 525 I HN -0.081 nan 8.210 nan 0.000 0.446 526 V N 7.008 126.841 119.914 -0.134 0.000 2.378 526 V HA 0.440 4.561 4.120 0.001 0.000 0.288 526 V C 0.140 176.223 176.094 -0.019 0.000 1.016 526 V CA -0.517 61.742 62.300 -0.068 0.000 0.840 526 V CB 1.356 33.137 31.823 -0.070 0.000 0.994 526 V HN 0.506 nan 8.190 nan 0.000 0.431 527 L N 3.761 124.989 121.223 0.008 0.000 2.400 527 L HA 0.602 4.943 4.340 0.001 0.000 0.264 527 L C 0.742 177.652 176.870 0.066 0.000 1.061 527 L CA -1.026 53.842 54.840 0.047 0.000 0.799 527 L CB 0.964 43.058 42.059 0.059 0.000 1.240 527 L HN 0.528 nan 8.230 nan 0.000 0.461 528 R N 0.306 120.865 120.500 0.098 0.000 2.585 528 R HA 0.100 4.441 4.340 0.001 0.000 0.275 528 R C 0.229 176.660 176.300 0.219 0.000 1.018 528 R CA -0.064 56.118 56.100 0.138 0.000 1.072 528 R CB 0.054 30.457 30.300 0.172 0.000 0.953 528 R HN 0.782 nan 8.270 nan 0.000 0.419 529 G N 2.049 110.917 108.800 0.115 0.000 2.340 529 G HA2 -0.054 3.906 3.960 0.001 0.000 0.245 529 G HA3 -0.054 3.906 3.960 0.001 0.000 0.245 529 G C -0.529 174.552 174.900 0.301 0.000 1.294 529 G CA -0.285 44.904 45.100 0.149 0.000 0.896 529 G HN 0.562 nan 8.290 nan 0.000 0.522 530 Q N 1.132 121.097 119.800 0.275 0.000 2.271 530 Q HA 0.561 4.902 4.340 0.001 0.000 0.258 530 Q C 0.147 176.043 176.000 -0.175 0.000 0.936 530 Q CA -0.876 54.843 55.803 -0.139 0.000 0.909 530 Q CB 0.962 29.630 28.738 -0.117 0.000 1.253 530 Q HN 0.770 nan 8.270 nan 0.000 0.440 531 R N 0.124 120.431 120.500 -0.322 0.000 2.771 531 R HA 0.720 5.061 4.340 0.001 0.000 0.274 531 R C -1.100 174.997 176.300 -0.338 0.000 0.987 531 R CA -0.908 54.988 56.100 -0.339 0.000 0.908 531 R CB 0.724 30.860 30.300 -0.275 0.000 1.213 531 R HN 0.406 nan 8.270 nan 0.000 0.468 532 K N 0.577 120.801 120.400 -0.293 0.000 2.219 532 K HA 0.273 4.594 4.320 0.001 0.000 0.258 532 K C 0.298 176.715 176.600 -0.304 0.000 1.008 532 K CA 0.082 56.219 56.287 -0.249 0.000 0.928 532 K CB 0.029 32.418 32.500 -0.186 0.000 0.983 532 K HN 0.786 nan 8.250 nan 0.000 0.484 533 T N -0.311 114.101 114.554 -0.237 0.000 2.918 533 T HA 0.493 4.843 4.350 0.001 0.000 0.302 533 T C -0.046 174.538 174.700 -0.193 0.000 1.045 533 T CA 0.042 62.005 62.100 -0.230 0.000 1.114 533 T CB 0.149 68.944 68.868 -0.122 0.000 0.965 533 T HN 1.116 nan 8.240 nan 0.000 0.540 534 H N -0.691 118.319 119.070 -0.100 0.000 3.029 534 H HA 0.410 4.966 4.556 0.001 0.000 0.358 534 H C -0.444 174.851 175.328 -0.055 0.000 1.129 534 H CA -2.786 53.129 56.048 -0.221 0.000 1.230 534 H CB -0.334 29.295 29.762 -0.221 0.000 1.827 534 H HN 0.655 nan 8.280 nan 0.000 0.530 535 F N -0.749 119.284 119.950 0.139 0.000 3.090 535 F HA -0.236 4.291 4.527 0.001 0.000 0.282 535 F C -0.041 175.798 175.800 0.066 0.000 0.923 535 F CA 1.060 59.097 58.000 0.062 0.000 0.977 535 F CB -1.390 37.608 39.000 -0.003 0.000 0.954 535 F HN 0.660 nan 8.300 nan 0.000 0.695 536 E N 1.067 121.360 120.200 0.155 0.000 2.227 536 E HA 0.242 4.593 4.350 0.001 0.000 0.282 536 E C 0.561 177.206 176.600 0.076 0.000 1.015 536 E CA -0.628 55.837 56.400 0.107 0.000 0.823 536 E CB 0.532 30.271 29.700 0.066 0.000 1.081 536 E HN 0.271 nan 8.360 nan 0.000 0.396 537 N N 1.377 120.120 118.700 0.071 0.000 2.747 537 N HA -0.216 4.525 4.740 0.001 0.000 0.249 537 N C -0.517 175.028 175.510 0.058 0.000 1.107 537 N CA 0.830 53.911 53.050 0.052 0.000 0.707 537 N CB -1.943 36.566 38.487 0.036 0.000 1.054 537 N HN 0.669 nan 8.380 nan 0.000 0.555 538 C N 0.000 119.351 119.300 0.085 0.000 2.653 538 C HA 0.000 4.461 4.460 0.001 0.000 0.325 538 C CA 0.000 59.078 59.018 0.101 0.000 1.963 538 C CB 0.000 27.779 27.740 0.065 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568