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 1ykl_1_L DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFNNG GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRCRH KNDRYLAPLD PNFGGVGRCL 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 0.000 177.300 177.300 -0.000 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.003 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 302 A N -0.405 122.414 122.820 -0.001 0.000 2.354 302 A HA 0.637 4.957 4.320 0.001 0.000 0.269 302 A C 0.325 177.915 177.584 0.010 0.000 1.109 302 A CA 0.564 52.604 52.037 0.005 0.000 0.800 302 A CB -0.161 18.841 19.000 0.004 0.000 1.045 302 A HN 0.875 nan 8.150 nan 0.000 0.489 303 Q N 0.950 120.758 119.800 0.013 0.000 2.266 303 Q HA 0.507 4.848 4.340 0.001 0.000 0.261 303 Q C -0.638 175.374 176.000 0.020 0.000 0.985 303 Q CA -0.367 55.443 55.803 0.012 0.000 0.873 303 Q CB 1.045 29.785 28.738 0.003 0.000 1.306 303 Q HN 0.846 nan 8.270 nan 0.000 0.447 304 D N 0.741 121.151 120.400 0.017 0.000 2.517 304 D HA 0.136 4.777 4.640 0.001 0.000 0.220 304 D C 0.125 176.425 176.300 -0.000 0.000 1.158 304 D CA 0.063 54.076 54.000 0.021 0.000 0.992 304 D CB 0.048 40.862 40.800 0.023 0.000 1.058 304 D HN 0.631 nan 8.370 nan 0.000 0.516 305 N N 0.382 119.076 118.700 -0.011 0.000 2.210 305 N HA 0.094 4.835 4.740 0.001 0.000 0.203 305 N C -0.281 175.175 175.510 -0.089 0.000 1.175 305 N CA -0.436 52.586 53.050 -0.045 0.000 0.894 305 N CB 0.660 39.120 38.487 -0.045 0.000 1.041 305 N HN -0.013 nan 8.380 nan 0.000 0.506 306 S N 0.273 115.923 115.700 -0.084 0.000 2.549 306 S HA 0.609 5.080 4.470 0.001 0.000 0.297 306 S C -0.685 173.792 174.600 -0.205 0.000 1.115 306 S CA -0.665 57.405 58.200 -0.216 0.000 1.059 306 S CB 1.428 64.471 63.200 -0.262 0.000 1.046 306 S HN 0.064 nan 8.310 nan 0.000 0.506 307 R N 1.055 121.347 120.500 -0.347 0.000 2.750 307 R HA 0.583 4.924 4.340 0.001 0.000 0.281 307 R C -1.704 174.373 176.300 -0.371 0.000 0.972 307 R CA -0.722 55.274 56.100 -0.174 0.000 0.912 307 R CB 0.920 31.145 30.300 -0.126 0.000 1.187 307 R HN 0.537 nan 8.270 nan 0.000 0.464 308 F N 0.326 120.295 119.950 0.031 0.000 2.508 308 F HA 0.369 4.897 4.527 0.001 0.000 0.325 308 F C 0.463 176.292 175.800 0.048 0.000 1.090 308 F CA -1.058 56.972 58.000 0.050 0.000 0.945 308 F CB 1.582 40.607 39.000 0.042 0.000 1.156 308 F HN 0.015 nan 8.300 nan 0.000 0.463 309 V N 4.473 124.510 119.914 0.204 0.000 2.584 309 V HA -0.157 3.964 4.120 0.001 0.000 0.303 309 V C 0.496 176.658 176.094 0.114 0.000 1.035 309 V CA 0.006 62.375 62.300 0.115 0.000 1.172 309 V CB -0.455 31.386 31.823 0.029 0.000 0.896 309 V HN 0.416 nan 8.190 nan 0.000 0.486 310 I N 5.586 126.207 120.570 0.086 0.000 2.821 310 I HA -0.016 4.155 4.170 0.001 0.000 0.294 310 I C 1.216 177.377 176.117 0.072 0.000 1.210 310 I CA 0.816 62.162 61.300 0.078 0.000 1.430 310 I CB -0.110 37.928 38.000 0.062 0.000 1.356 310 I HN 0.547 nan 8.210 nan 0.000 0.563 311 R N 3.992 124.543 120.500 0.086 0.000 2.585 311 R HA -0.047 4.293 4.340 0.001 0.000 0.275 311 R C -0.140 176.242 176.300 0.136 0.000 1.018 311 R CA 0.038 56.212 56.100 0.123 0.000 1.072 311 R CB 0.139 30.498 30.300 0.097 0.000 0.953 311 R HN 0.495 nan 8.270 nan 0.000 0.419 312 D N 2.634 123.134 120.400 0.166 0.000 2.339 312 D HA 0.048 4.689 4.640 0.001 0.000 0.241 312 D C 0.275 176.735 176.300 0.267 0.000 1.183 312 D CA -0.034 54.049 54.000 0.139 0.000 0.859 312 D CB 0.750 41.574 40.800 0.040 0.000 1.067 312 D HN 0.378 nan 8.370 nan 0.000 0.484 313 R N 2.729 123.352 120.500 0.206 0.000 2.313 313 R HA 0.120 4.461 4.340 0.001 0.000 0.199 313 R C 0.876 177.291 176.300 0.192 0.000 0.958 313 R CA 0.069 56.297 56.100 0.213 0.000 1.047 313 R CB 0.323 30.703 30.300 0.133 0.000 0.955 313 R HN 0.317 nan 8.270 nan 0.000 0.481 314 N N -0.707 118.105 118.700 0.188 0.000 2.356 314 N HA -0.079 4.662 4.740 0.001 0.000 0.178 314 N C 0.729 176.373 175.510 0.222 0.000 1.075 314 N CA 0.426 53.574 53.050 0.162 0.000 0.889 314 N CB 0.237 38.805 38.487 0.135 0.000 0.999 314 N HN 0.378 nan 8.380 nan 0.000 0.464 315 W N 1.425 122.717 121.300 -0.012 0.000 2.525 315 W HA 0.024 4.684 4.660 -0.001 0.000 0.288 315 W C 0.215 176.644 176.519 -0.151 0.000 1.200 315 W CA 0.525 57.812 57.345 -0.098 0.000 1.349 315 W CB 0.010 29.369 29.460 -0.168 0.000 1.102 315 W HN -0.008 nan 8.180 nan 0.000 0.558 316 H N 1.419 120.618 119.070 0.214 0.000 2.603 316 H HA 0.121 4.678 4.556 0.002 0.000 0.370 316 H C -1.744 173.598 175.328 0.023 0.000 1.225 316 H CA -0.969 55.127 56.048 0.080 0.000 1.410 316 H CB 0.153 29.988 29.762 0.122 0.000 1.495 316 H HN -0.125 nan 8.280 nan 0.000 0.602 317 P HA 0.013 nan 4.420 nan 0.000 0.272 317 P C -0.074 177.295 177.300 0.114 0.000 1.223 317 P CA -0.395 62.753 63.100 0.080 0.000 0.784 317 P CB 1.139 32.886 31.700 0.079 0.000 0.923 318 K N 1.094 121.546 120.400 0.088 0.000 2.120 318 K HA 0.311 4.632 4.320 0.001 0.000 0.245 318 K C 1.485 178.131 176.600 0.077 0.000 1.024 318 K CA -0.415 55.920 56.287 0.080 0.000 0.906 318 K CB 0.013 32.550 32.500 0.062 0.000 1.051 318 K HN 0.445 nan 8.250 nan 0.000 0.491 319 A N 0.835 123.691 122.820 0.060 0.000 1.872 319 A HA -0.076 4.245 4.320 0.001 0.000 0.214 319 A C 0.722 178.327 177.584 0.036 0.000 1.187 319 A CA 0.894 52.960 52.037 0.048 0.000 0.614 319 A CB -0.179 18.841 19.000 0.034 0.000 0.826 319 A HN 0.401 nan 8.150 nan 0.000 0.442 320 L N 2.149 123.390 121.223 0.030 0.000 2.268 320 L HA 0.444 4.785 4.340 0.001 0.000 0.289 320 L C -0.250 176.641 176.870 0.035 0.000 1.064 320 L CA 0.556 55.407 54.840 0.018 0.000 0.824 320 L CB 0.563 42.629 42.059 0.012 0.000 1.202 320 L HN 0.239 nan 8.230 nan 0.000 0.433 321 T N 3.017 117.600 114.554 0.049 0.000 3.068 321 T HA 0.405 4.756 4.350 0.001 0.000 0.364 321 T C -2.006 172.739 174.700 0.077 0.000 1.161 321 T CA -1.544 60.604 62.100 0.079 0.000 1.155 321 T CB 0.972 69.917 68.868 0.128 0.000 1.060 321 T HN 0.378 nan 8.240 nan 0.000 0.513 322 P HA -0.104 nan 4.420 nan 0.000 0.219 322 P C 0.909 178.238 177.300 0.048 0.000 1.144 322 P CA 1.011 64.128 63.100 0.027 0.000 0.806 322 P CB 0.154 31.861 31.700 0.011 0.000 0.771 323 D N -2.520 117.927 120.400 0.078 0.000 2.269 323 D HA -0.116 4.525 4.640 0.001 0.000 0.208 323 D C 0.453 176.850 176.300 0.161 0.000 0.963 323 D CA 0.741 54.790 54.000 0.081 0.000 0.864 323 D CB -0.555 40.285 40.800 0.066 0.000 0.936 323 D HN 0.194 nan 8.370 nan 0.000 0.505 324 Y N 2.277 122.611 120.300 0.056 0.000 2.691 324 Y HA 0.186 4.737 4.550 0.001 0.000 0.338 324 Y C 1.031 176.985 175.900 0.090 0.000 1.148 324 Y CA -0.963 57.215 58.100 0.131 0.000 1.430 324 Y CB -0.368 38.184 38.460 0.153 0.000 1.303 324 Y HN -0.245 nan 8.280 nan 0.000 0.499 325 K N 1.420 121.896 120.400 0.126 0.000 2.160 325 K HA -0.148 4.173 4.320 0.001 0.000 0.206 325 K C 1.515 178.040 176.600 -0.124 0.000 1.047 325 K CA 2.036 58.307 56.287 -0.026 0.000 0.930 325 K CB 0.109 32.593 32.500 -0.027 0.000 0.720 325 K HN 0.503 nan 8.250 nan 0.000 0.450 326 T N 0.413 114.839 114.554 -0.214 0.000 3.035 326 T HA -0.091 4.260 4.350 0.001 0.000 0.268 326 T C 1.944 176.434 174.700 -0.351 0.000 1.109 326 T CA 1.262 63.226 62.100 -0.227 0.000 1.119 326 T CB -0.110 68.672 68.868 -0.144 0.000 0.900 326 T HN 0.364 nan 8.240 nan 0.000 0.503 327 S N 1.852 117.211 115.700 -0.569 0.000 2.423 327 S HA -0.054 4.417 4.470 0.001 0.000 0.231 327 S C 2.075 176.579 174.600 -0.159 0.000 1.014 327 S CA 0.349 58.337 58.200 -0.353 0.000 0.965 327 S CB -0.684 62.336 63.200 -0.299 0.000 0.785 327 S HN 0.475 nan 8.310 nan 0.000 0.495 328 I N 2.445 122.938 120.570 -0.128 0.000 2.118 328 I HA -0.187 3.984 4.170 0.001 0.000 0.241 328 I C 2.956 179.041 176.117 -0.054 0.000 1.070 328 I CA 1.851 63.110 61.300 -0.068 0.000 1.327 328 I CB -1.547 36.423 38.000 -0.049 0.000 1.034 328 I HN 0.503 nan 8.210 nan 0.000 0.405 329 A N 0.447 123.234 122.820 -0.056 0.000 2.169 329 A HA 0.010 4.331 4.320 0.001 0.000 0.212 329 A C 1.932 179.495 177.584 -0.037 0.000 1.153 329 A CA 0.352 52.365 52.037 -0.039 0.000 0.756 329 A CB -0.310 18.670 19.000 -0.033 0.000 0.813 329 A HN 0.388 nan 8.150 nan 0.000 0.471 330 R N 0.555 121.024 120.500 -0.053 0.000 2.633 330 R HA 0.167 4.508 4.340 0.001 0.000 0.348 330 R C -0.595 175.686 176.300 -0.031 0.000 1.100 330 R CA 0.349 56.425 56.100 -0.041 0.000 1.068 330 R CB 0.369 30.639 30.300 -0.050 0.000 1.351 330 R HN 0.465 nan 8.270 nan 0.000 0.575 331 S N 0.140 115.825 115.700 -0.026 0.000 2.502 331 S HA 0.573 5.044 4.470 0.001 0.000 0.304 331 S C -2.501 172.097 174.600 -0.004 0.000 1.097 331 S CA -1.733 56.459 58.200 -0.012 0.000 1.045 331 S CB 2.112 65.303 63.200 -0.014 0.000 1.019 331 S HN -0.122 nan 8.310 nan 0.000 0.481 332 P HA 0.363 nan 4.420 nan 0.000 0.272 332 P C 0.452 177.755 177.300 0.005 0.000 1.223 332 P CA -0.648 62.454 63.100 0.004 0.000 0.784 332 P CB 0.538 32.243 31.700 0.008 0.000 0.923 333 R N 0.022 120.525 120.500 0.004 0.000 2.265 333 R HA 0.117 4.458 4.340 0.001 0.000 0.194 333 R C 0.683 176.987 176.300 0.008 0.000 0.931 333 R CA 0.476 56.580 56.100 0.006 0.000 1.032 333 R CB 0.121 30.423 30.300 0.003 0.000 0.980 333 R HN 0.578 nan 8.270 nan 0.000 0.497 334 Q N 0.235 120.040 119.800 0.009 0.000 2.237 334 Q HA 0.448 4.789 4.340 0.001 0.000 0.219 334 Q C -0.194 175.814 176.000 0.013 0.000 0.999 334 Q CA -0.346 55.463 55.803 0.010 0.000 0.959 334 Q CB 0.877 29.621 28.738 0.009 0.000 1.173 334 Q HN 0.047 nan 8.270 nan 0.000 0.527 335 A N 0.740 123.568 122.820 0.014 0.000 2.332 335 A HA 0.439 4.759 4.320 0.001 0.000 0.258 335 A C 0.042 177.636 177.584 0.017 0.000 1.087 335 A CA -0.467 51.581 52.037 0.017 0.000 0.802 335 A CB 0.102 19.113 19.000 0.018 0.000 1.042 335 A HN 0.614 nan 8.150 nan 0.000 0.489 336 L N 0.653 121.888 121.223 0.020 0.000 2.464 336 L HA 0.250 4.591 4.340 0.001 0.000 0.264 336 L C -0.213 176.668 176.870 0.019 0.000 1.199 336 L CA -0.442 54.409 54.840 0.019 0.000 0.818 336 L CB 0.509 42.581 42.059 0.021 0.000 1.102 336 L HN 0.381 nan 8.230 nan 0.000 0.473 337 V N 1.338 121.263 119.914 0.017 0.000 2.370 337 V HA 0.171 4.292 4.120 0.001 0.000 0.279 337 V C 0.254 176.360 176.094 0.020 0.000 1.029 337 V CA -0.294 62.017 62.300 0.018 0.000 0.870 337 V CB 1.419 33.251 31.823 0.016 0.000 0.984 337 V HN 0.744 nan 8.190 nan 0.000 0.451 338 S N 6.133 121.846 115.700 0.023 0.000 2.523 338 S HA 0.662 5.133 4.470 0.001 0.000 0.275 338 S C -0.192 174.424 174.600 0.026 0.000 1.281 338 S CA -0.326 57.890 58.200 0.026 0.000 1.050 338 S CB 0.334 63.551 63.200 0.029 0.000 0.937 338 S HN 0.650 nan 8.310 nan 0.000 0.492 339 I N 1.355 121.942 120.570 0.029 0.000 2.730 339 I HA 0.672 4.843 4.170 0.001 0.000 0.298 339 I C -2.388 173.750 176.117 0.036 0.000 1.089 339 I CA -2.435 58.882 61.300 0.029 0.000 1.041 339 I CB 1.624 39.639 38.000 0.025 0.000 1.235 339 I HN 0.382 nan 8.210 nan 0.000 0.423 340 P HA 0.171 nan 4.420 nan 0.000 0.272 340 P C -1.132 176.197 177.300 0.049 0.000 1.240 340 P CA -0.252 62.875 63.100 0.044 0.000 0.791 340 P CB 0.795 32.520 31.700 0.040 0.000 0.978 341 Q N 0.100 119.937 119.800 0.061 0.000 2.261 341 Q HA 0.374 4.715 4.340 0.001 0.000 0.252 341 Q C 0.444 176.481 176.000 0.061 0.000 0.915 341 Q CA -0.232 55.615 55.803 0.073 0.000 0.915 341 Q CB 1.185 29.987 28.738 0.106 0.000 1.204 341 Q HN 0.623 nan 8.270 nan 0.000 0.421 342 S N 1.426 117.160 115.700 0.057 0.000 2.900 342 S HA 0.404 4.875 4.470 0.001 0.000 0.320 342 S C 0.597 175.228 174.600 0.052 0.000 1.130 342 S CA -0.843 57.384 58.200 0.045 0.000 0.863 342 S CB 0.400 63.620 63.200 0.034 0.000 1.295 342 S HN 0.736 nan 8.310 nan 0.000 0.596 343 I N 1.098 121.692 120.570 0.040 0.000 2.761 343 I HA -0.043 4.128 4.170 0.001 0.000 0.261 343 I C 1.909 178.046 176.117 0.034 0.000 1.198 343 I CA 0.716 62.040 61.300 0.040 0.000 1.482 343 I CB -0.302 37.714 38.000 0.027 0.000 1.100 343 I HN 0.704 nan 8.210 nan 0.000 0.445 344 S N 0.744 116.460 115.700 0.027 0.000 2.383 344 S HA -0.178 4.293 4.470 0.001 0.000 0.227 344 S C 1.604 176.213 174.600 0.015 0.000 1.026 344 S CA 1.450 59.660 58.200 0.017 0.000 0.981 344 S CB -0.044 63.165 63.200 0.015 0.000 0.818 344 S HN 0.498 nan 8.310 nan 0.000 0.472 345 E N 0.063 120.278 120.200 0.025 0.000 2.276 345 E HA 0.019 4.369 4.350 0.001 0.000 0.193 345 E C 2.017 178.630 176.600 0.022 0.000 0.983 345 E CA 1.059 57.469 56.400 0.017 0.000 0.861 345 E CB -0.009 29.709 29.700 0.031 0.000 0.817 345 E HN 0.596 nan 8.360 nan 0.000 0.485 346 T N -1.945 112.664 114.554 0.091 0.000 3.086 346 T HA 0.084 4.435 4.350 0.001 0.000 0.250 346 T C 0.887 175.684 174.700 0.161 0.000 1.074 346 T CA 0.114 62.342 62.100 0.212 0.000 0.988 346 T CB -0.244 68.809 68.868 0.308 0.000 0.988 346 T HN 0.106 nan 8.240 nan 0.000 0.530 347 T N -1.319 113.276 114.554 0.068 0.000 2.952 347 T HA 0.784 5.134 4.350 0.001 0.000 0.286 347 T C 0.132 174.831 174.700 -0.002 0.000 1.024 347 T CA -0.421 61.704 62.100 0.042 0.000 1.029 347 T CB 1.804 70.687 68.868 0.025 0.000 1.094 347 T HN 0.545 nan 8.240 nan 0.000 0.515 348 G N 0.584 109.376 108.800 -0.014 0.000 2.506 348 G HA2 0.618 4.579 3.960 0.001 0.000 0.292 348 G HA3 0.618 4.579 3.960 0.001 0.000 0.292 348 G C -3.128 171.719 174.900 -0.088 0.000 1.425 348 G CA -1.147 43.930 45.100 -0.039 0.000 0.788 348 G HN 0.798 nan 8.290 nan 0.000 0.490 349 P HA 0.230 nan 4.420 nan 0.000 0.271 349 P C -0.962 176.069 177.300 -0.449 0.000 1.218 349 P CA -0.430 62.430 63.100 -0.401 0.000 0.780 349 P CB 1.033 32.333 31.700 -0.667 0.000 0.901 350 N N 1.853 120.295 118.700 -0.430 0.000 2.372 350 N HA 0.204 4.945 4.740 0.001 0.000 0.285 350 N C -0.962 174.346 175.510 -0.337 0.000 1.008 350 N CA -0.470 52.447 53.050 -0.221 0.000 0.880 350 N CB 0.607 39.030 38.487 -0.106 0.000 1.239 350 N HN 0.192 nan 8.380 nan 0.000 0.484 351 F N 1.551 121.515 119.950 0.022 0.000 2.684 351 F HA 0.254 4.782 4.527 0.001 0.000 0.298 351 F C 1.986 177.791 175.800 0.008 0.000 1.120 351 F CA -0.358 57.656 58.000 0.022 0.000 1.332 351 F CB 0.450 39.512 39.000 0.104 0.000 0.986 351 F HN 0.428 nan 8.300 nan 0.000 0.524 352 S N -0.630 115.081 115.700 0.018 0.000 2.402 352 S HA -0.243 4.228 4.470 0.001 0.000 0.233 352 S C 1.359 175.763 174.600 -0.328 0.000 1.030 352 S CA 1.537 59.660 58.200 -0.128 0.000 1.003 352 S CB -0.429 62.559 63.200 -0.353 0.000 0.813 352 S HN 0.562 nan 8.310 nan 0.000 0.477 353 H N -0.578 118.556 119.070 0.107 0.000 2.526 353 H HA 0.345 4.902 4.556 0.001 0.000 0.274 353 H C 0.114 175.428 175.328 -0.024 0.000 0.999 353 H CA -0.515 55.560 56.048 0.045 0.000 1.157 353 H CB 0.110 29.882 29.762 0.016 0.000 1.407 353 H HN 0.177 nan 8.280 nan 0.000 0.568 354 L N 0.948 122.119 121.223 -0.086 0.000 2.439 354 L HA 0.239 4.580 4.340 0.001 0.000 0.269 354 L C 0.954 177.508 176.870 -0.527 0.000 1.179 354 L CA 0.023 54.668 54.840 -0.325 0.000 0.828 354 L CB 0.709 42.519 42.059 -0.416 0.000 1.106 354 L HN 0.157 nan 8.230 nan 0.000 0.467 355 G N 4.162 112.743 108.800 -0.365 0.000 2.807 355 G HA2 0.284 4.245 3.960 0.001 0.000 0.316 355 G HA3 0.284 4.245 3.960 0.001 0.000 0.316 355 G C -0.631 174.132 174.900 -0.228 0.000 0.900 355 G CA -0.412 44.557 45.100 -0.218 0.000 1.499 355 G HN 0.386 nan 8.290 nan 0.000 0.484 356 F N 2.029 122.008 119.950 0.049 0.000 2.506 356 F HA 0.338 4.866 4.527 0.002 0.000 0.371 356 F C 1.517 177.344 175.800 0.044 0.000 1.078 356 F CA -0.145 57.884 58.000 0.048 0.000 1.195 356 F CB 0.801 39.827 39.000 0.043 0.000 1.099 356 F HN 0.455 nan 8.300 nan 0.000 0.548 357 G N 1.615 110.545 108.800 0.217 0.000 2.716 357 G HA2 0.308 4.269 3.960 0.001 0.000 0.251 357 G HA3 0.308 4.269 3.960 0.001 0.000 0.251 357 G C 0.734 175.718 174.900 0.140 0.000 1.224 357 G CA -0.093 45.087 45.100 0.134 0.000 0.891 357 G HN 0.879 nan 8.290 nan 0.000 0.561 358 A N -1.036 121.785 122.820 0.002 0.000 2.218 358 A HA 0.182 4.503 4.320 0.001 0.000 0.209 358 A C 1.201 178.847 177.584 0.103 0.000 1.168 358 A CA 0.576 52.594 52.037 -0.032 0.000 0.804 358 A CB -0.074 18.810 19.000 -0.194 0.000 0.834 358 A HN 0.589 nan 8.150 nan 0.000 0.482 359 H N -0.776 118.399 119.070 0.175 0.000 2.567 359 H HA 0.136 4.693 4.556 0.001 0.000 0.267 359 H C 0.120 175.537 175.328 0.148 0.000 1.148 359 H CA -0.403 55.707 56.048 0.104 0.000 1.031 359 H CB 0.090 29.882 29.762 0.050 0.000 1.691 359 H HN 0.337 nan 8.280 nan 0.000 0.588 360 D N 0.292 120.928 120.400 0.392 0.000 2.221 360 D HA -0.132 4.509 4.640 0.001 0.000 0.204 360 D C 1.715 178.247 176.300 0.387 0.000 0.982 360 D CA 1.244 55.450 54.000 0.343 0.000 0.857 360 D CB -0.043 40.970 40.800 0.356 0.000 0.934 360 D HN 0.771 nan 8.370 nan 0.000 0.475 361 H N -2.523 116.678 119.070 0.218 0.000 2.586 361 H HA 0.242 4.798 4.556 0.001 0.000 0.273 361 H C -0.152 175.371 175.328 0.326 0.000 0.997 361 H CA -0.442 55.784 56.048 0.297 0.000 1.177 361 H CB 0.374 30.147 29.762 0.018 0.000 1.471 361 H HN -0.204 nan 8.280 nan 0.000 0.538 362 D N 1.035 121.324 120.400 -0.185 0.000 2.427 362 D HA 0.092 4.733 4.640 0.001 0.000 0.226 362 D C 0.411 176.702 176.300 -0.016 0.000 1.076 362 D CA -0.538 53.349 54.000 -0.189 0.000 0.849 362 D CB 1.444 41.993 40.800 -0.417 0.000 1.052 362 D HN 0.208 nan 8.370 nan 0.000 0.515 363 L N 3.665 124.924 121.223 0.061 0.000 2.375 363 L HA 0.020 4.360 4.340 0.001 0.000 0.215 363 L C 2.074 179.004 176.870 0.100 0.000 1.108 363 L CA 0.339 55.208 54.840 0.048 0.000 0.830 363 L CB -0.212 41.885 42.059 0.063 0.000 0.959 363 L HN 0.427 nan 8.230 nan 0.000 0.457 364 L N -0.868 120.419 121.223 0.107 0.000 2.127 364 L HA -0.171 4.170 4.340 0.001 0.000 0.211 364 L C 1.984 178.879 176.870 0.042 0.000 1.089 364 L CA 1.847 56.747 54.840 0.101 0.000 0.757 364 L CB -0.608 41.482 42.059 0.052 0.000 0.899 364 L HN 0.231 nan 8.230 nan 0.000 0.434 365 L N -1.232 119.963 121.223 -0.048 0.000 2.672 365 L HA 0.111 4.452 4.340 0.001 0.000 0.236 365 L C 1.727 178.573 176.870 -0.040 0.000 1.092 365 L CA 0.175 54.948 54.840 -0.110 0.000 0.887 365 L CB -0.296 41.521 42.059 -0.404 0.000 1.168 365 L HN 0.296 nan 8.230 nan 0.000 0.502 366 N N 0.407 119.117 118.700 0.017 0.000 2.512 366 N HA -0.204 4.536 4.740 0.001 0.000 0.183 366 N C 1.435 177.029 175.510 0.139 0.000 1.073 366 N CA 1.095 54.200 53.050 0.092 0.000 0.911 366 N CB -0.261 38.293 38.487 0.112 0.000 0.964 366 N HN 0.275 nan 8.380 nan 0.000 0.447 367 F N 0.751 120.671 119.950 -0.049 0.000 2.317 367 F HA 0.318 4.846 4.527 0.002 0.000 0.290 367 F C 0.164 175.956 175.800 -0.014 0.000 1.075 367 F CA -0.173 57.796 58.000 -0.052 0.000 1.380 367 F CB -0.405 38.541 39.000 -0.090 0.000 1.093 367 F HN -0.011 nan 8.300 nan 0.000 0.524 368 N N 1.452 120.223 118.700 0.119 0.000 3.908 368 N HA -0.289 4.451 4.740 0.001 0.000 0.314 368 N C -0.872 174.596 175.510 -0.071 0.000 2.092 368 N CA 0.968 54.033 53.050 0.026 0.000 3.166 368 N CB -0.233 38.259 38.487 0.008 0.000 0.268 368 N HN 0.436 nan 8.380 nan 0.000 0.907 369 N N 1.540 120.242 118.700 0.003 0.000 2.628 369 N HA 0.162 4.903 4.740 0.001 0.000 0.235 369 N C 0.309 175.835 175.510 0.027 0.000 1.390 369 N CA 0.636 53.680 53.050 -0.010 0.000 1.380 369 N CB 0.419 38.901 38.487 -0.009 0.000 1.444 369 N HN 0.820 nan 8.380 nan 0.000 0.573 370 G N -0.500 108.315 108.800 0.025 0.000 3.151 370 G HA2 -0.123 3.838 3.960 0.001 0.000 0.197 370 G HA3 -0.123 3.838 3.960 0.001 0.000 0.197 370 G C 0.286 175.207 174.900 0.035 0.000 1.682 370 G CA 0.121 45.237 45.100 0.027 0.000 1.205 370 G HN 0.587 nan 8.290 nan 0.000 0.510 371 G N -0.385 108.446 108.800 0.051 0.000 3.247 371 G HA2 0.666 4.626 3.960 0.001 0.000 0.199 371 G HA3 0.666 4.626 3.960 0.001 0.000 0.199 371 G C -1.377 173.561 174.900 0.063 0.000 1.172 371 G CA -0.447 44.682 45.100 0.049 0.000 0.844 371 G HN 0.672 nan 8.290 nan 0.000 0.619 372 L N 1.610 122.865 121.223 0.053 0.000 2.357 372 L HA 0.511 4.852 4.340 0.001 0.000 0.273 372 L C -1.930 174.981 176.870 0.069 0.000 1.080 372 L CA -2.090 52.785 54.840 0.058 0.000 0.803 372 L CB 1.016 43.096 42.059 0.036 0.000 1.174 372 L HN 0.194 nan 8.230 nan 0.000 0.443 373 P HA 0.207 nan 4.420 nan 0.000 0.272 373 P C -0.445 176.849 177.300 -0.009 0.000 1.230 373 P CA -0.119 63.024 63.100 0.073 0.000 0.788 373 P CB 0.541 32.314 31.700 0.122 0.000 0.949 374 I N 1.449 121.989 120.570 -0.049 0.000 2.312 374 I HA 0.555 4.726 4.170 0.001 0.000 0.291 374 I C 0.861 176.907 176.117 -0.118 0.000 1.031 374 I CA 0.662 61.924 61.300 -0.063 0.000 1.293 374 I CB 0.256 38.227 38.000 -0.048 0.000 1.403 374 I HN 0.519 nan 8.210 nan 0.000 0.484 375 G N 5.018 113.757 108.800 -0.101 0.000 2.336 375 G HA2 0.085 4.046 3.960 0.001 0.000 0.300 375 G HA3 0.085 4.046 3.960 0.001 0.000 0.300 375 G C -1.494 173.350 174.900 -0.092 0.000 1.375 375 G CA -0.942 44.080 45.100 -0.131 0.000 0.885 375 G HN 0.502 nan 8.290 nan 0.000 0.599 376 E N 0.280 120.424 120.200 -0.094 0.000 2.376 376 E HA 0.321 4.672 4.350 0.001 0.000 0.266 376 E C 0.149 176.730 176.600 -0.031 0.000 1.009 376 E CA 0.130 56.498 56.400 -0.054 0.000 0.902 376 E CB 0.916 30.579 29.700 -0.061 0.000 0.972 376 E HN 0.329 nan 8.360 nan 0.000 0.439 377 R N 3.259 123.762 120.500 0.005 0.000 2.265 377 R HA 0.462 4.803 4.340 0.001 0.000 0.319 377 R C -0.018 176.328 176.300 0.077 0.000 1.006 377 R CA -0.259 55.862 56.100 0.036 0.000 0.880 377 R CB 0.360 30.680 30.300 0.033 0.000 1.077 377 R HN 0.505 nan 8.270 nan 0.000 0.454 378 I N -0.934 119.710 120.570 0.123 0.000 2.994 378 I HA 0.560 4.731 4.170 0.001 0.000 0.306 378 I C -0.765 175.482 176.117 0.216 0.000 1.195 378 I CA -1.295 60.121 61.300 0.193 0.000 1.001 378 I CB 2.054 40.251 38.000 0.329 0.000 1.244 378 I HN 0.413 nan 8.210 nan 0.000 0.437 379 I N 3.472 124.174 120.570 0.220 0.000 2.460 379 I HA 0.459 4.630 4.170 0.001 0.000 0.298 379 I C -0.740 175.567 176.117 0.318 0.000 0.989 379 I CA -1.056 60.382 61.300 0.229 0.000 1.173 379 I CB 2.131 40.222 38.000 0.152 0.000 1.338 379 I HN 0.309 nan 8.210 nan 0.000 0.456 380 V N 6.022 126.172 119.914 0.392 0.000 2.349 380 V HA 0.655 4.776 4.120 0.001 0.000 0.284 380 V C 0.081 176.426 176.094 0.418 0.000 1.014 380 V CA -0.324 62.259 62.300 0.472 0.000 0.826 380 V CB 1.054 33.235 31.823 0.596 0.000 1.009 380 V HN 0.832 nan 8.190 nan 0.000 0.431 381 A N 3.595 126.531 122.820 0.193 0.000 2.387 381 A HA 1.090 5.411 4.320 0.001 0.000 0.303 381 A C 0.182 177.629 177.584 -0.229 0.000 1.145 381 A CA -0.074 51.881 52.037 -0.136 0.000 0.801 381 A CB 2.147 21.099 19.000 -0.080 0.000 1.342 381 A HN 1.324 nan 8.150 nan 0.000 0.440 382 G N -0.575 107.889 108.800 -0.560 0.000 2.341 382 G HA2 0.521 4.482 3.960 0.001 0.000 0.299 382 G HA3 0.521 4.482 3.960 0.001 0.000 0.299 382 G C -1.543 173.226 174.900 -0.218 0.000 1.274 382 G CA -0.736 44.243 45.100 -0.201 0.000 0.853 382 G HN 0.753 nan 8.290 nan 0.000 0.493 383 R N -0.922 119.477 120.500 -0.169 0.000 2.740 383 R HA 0.687 5.028 4.340 0.001 0.000 0.282 383 R C -1.303 174.910 176.300 -0.144 0.000 0.969 383 R CA -0.615 55.250 56.100 -0.393 0.000 0.918 383 R CB 2.315 32.237 30.300 -0.629 0.000 1.175 383 R HN 0.362 nan 8.270 nan 0.000 0.464 384 V N 5.166 125.015 119.914 -0.108 0.000 2.357 384 V HA 0.354 4.475 4.120 0.001 0.000 0.284 384 V C 0.037 176.089 176.094 -0.070 0.000 1.018 384 V CA -0.537 61.737 62.300 -0.042 0.000 0.841 384 V CB 1.205 33.042 31.823 0.023 0.000 0.991 384 V HN 0.589 nan 8.190 nan 0.000 0.437 385 V N 1.598 121.473 119.914 -0.065 0.000 3.158 385 V HA 0.857 4.978 4.120 0.001 0.000 0.315 385 V C -0.462 175.632 176.094 0.001 0.000 1.148 385 V CA -0.838 61.440 62.300 -0.038 0.000 1.042 385 V CB 2.202 33.993 31.823 -0.052 0.000 1.101 385 V HN 0.749 nan 8.190 nan 0.000 0.448 386 D N -0.174 120.246 120.400 0.033 0.000 2.529 386 D HA 0.274 4.914 4.640 0.001 0.000 0.273 386 D C 0.624 176.920 176.300 -0.007 0.000 1.197 386 D CA -0.524 53.509 54.000 0.056 0.000 1.070 386 D CB 0.913 41.799 40.800 0.143 0.000 1.134 386 D HN 0.598 nan 8.370 nan 0.000 0.590 387 Q N -1.537 118.215 119.800 -0.079 0.000 2.488 387 Q HA -0.037 4.304 4.340 0.001 0.000 0.211 387 Q C 0.823 176.633 176.000 -0.317 0.000 0.967 387 Q CA 0.732 56.403 55.803 -0.220 0.000 0.926 387 Q CB -0.133 28.419 28.738 -0.310 0.000 0.992 387 Q HN 0.515 nan 8.270 nan 0.000 0.506 388 Y N -0.923 119.365 120.300 -0.020 0.000 2.478 388 Y HA 0.165 4.716 4.550 0.002 0.000 0.261 388 Y C 1.515 177.401 175.900 -0.023 0.000 1.127 388 Y CA 0.365 58.450 58.100 -0.024 0.000 1.288 388 Y CB 1.150 39.594 38.460 -0.025 0.000 1.084 388 Y HN 0.197 nan 8.280 nan 0.000 0.530 389 G N 0.646 109.490 108.800 0.073 0.000 2.144 389 G HA2 -0.257 3.704 3.960 0.001 0.000 0.218 389 G HA3 -0.257 3.704 3.960 0.001 0.000 0.218 389 G C 0.163 175.086 174.900 0.039 0.000 0.988 389 G CA -0.308 44.814 45.100 0.037 0.000 0.659 389 G HN 0.235 nan 8.290 nan 0.000 0.522 390 K N 0.764 121.204 120.400 0.066 0.000 2.185 390 K HA 0.479 4.800 4.320 0.001 0.000 0.271 390 K C -2.290 174.322 176.600 0.020 0.000 1.013 390 K CA -1.727 54.588 56.287 0.048 0.000 0.943 390 K CB 1.040 33.585 32.500 0.075 0.000 0.998 390 K HN 0.056 nan 8.250 nan 0.000 0.468 391 P HA 0.102 nan 4.420 nan 0.000 0.276 391 P C -1.262 176.041 177.300 0.005 0.000 1.252 391 P CA -0.532 62.551 63.100 -0.028 0.000 0.802 391 P CB 0.835 32.514 31.700 -0.036 0.000 1.035 392 V N 3.082 122.998 119.914 0.002 0.000 2.276 392 V HA 0.276 4.397 4.120 0.001 0.000 0.268 392 V C -2.108 174.009 176.094 0.039 0.000 1.032 392 V CA -1.682 60.642 62.300 0.040 0.000 0.810 392 V CB 0.925 32.780 31.823 0.054 0.000 1.060 392 V HN 0.561 nan 8.190 nan 0.000 0.446 393 P HA 0.241 nan 4.420 nan 0.000 0.276 393 P C -0.127 177.209 177.300 0.060 0.000 1.244 393 P CA -0.269 62.859 63.100 0.046 0.000 0.801 393 P CB 0.411 32.136 31.700 0.043 0.000 1.006 394 N N -2.391 116.345 118.700 0.060 0.000 2.686 394 N HA -0.172 4.569 4.740 0.001 0.000 0.261 394 N C -0.287 175.290 175.510 0.111 0.000 1.001 394 N CA 0.968 54.062 53.050 0.074 0.000 0.764 394 N CB -1.669 36.854 38.487 0.060 0.000 0.898 394 N HN 0.469 nan 8.380 nan 0.000 0.544 395 T N -0.041 114.582 114.554 0.116 0.000 2.912 395 T HA 0.588 4.939 4.350 0.001 0.000 0.288 395 T C -0.609 174.180 174.700 0.148 0.000 1.030 395 T CA -0.858 61.336 62.100 0.157 0.000 1.020 395 T CB 1.076 70.017 68.868 0.122 0.000 1.056 395 T HN 0.259 nan 8.240 nan 0.000 0.480 396 L N 5.165 126.500 121.223 0.188 0.000 2.331 396 L HA 0.655 4.996 4.340 0.001 0.000 0.278 396 L C -1.084 175.822 176.870 0.061 0.000 1.106 396 L CA 0.048 54.938 54.840 0.083 0.000 0.824 396 L CB 0.773 42.765 42.059 -0.111 0.000 1.142 396 L HN 0.396 nan 8.230 nan 0.000 0.443 397 V N 5.200 125.161 119.914 0.078 0.000 2.443 397 V HA 0.482 4.603 4.120 0.001 0.000 0.293 397 V C -0.409 175.799 176.094 0.191 0.000 1.021 397 V CA -0.659 61.720 62.300 0.131 0.000 0.848 397 V CB 1.431 33.309 31.823 0.092 0.000 0.998 397 V HN 0.785 nan 8.190 nan 0.000 0.424 398 E N 4.863 125.112 120.200 0.082 0.000 2.212 398 E HA 0.828 5.179 4.350 0.001 0.000 0.268 398 E C -0.818 175.665 176.600 -0.195 0.000 0.902 398 E CA -0.871 55.547 56.400 0.031 0.000 0.779 398 E CB 2.504 32.252 29.700 0.080 0.000 1.172 398 E HN 0.734 nan 8.360 nan 0.000 0.409 399 M N 0.650 120.024 119.600 -0.376 0.000 2.484 399 M HA 0.725 5.206 4.480 0.001 0.000 0.289 399 M C -1.883 174.311 176.300 -0.177 0.000 1.206 399 M CA -0.645 54.244 55.300 -0.685 0.000 0.892 399 M CB 1.168 32.835 32.600 -1.555 0.000 1.712 399 M HN 0.567 nan 8.290 nan 0.000 0.462 400 W N 0.808 121.919 121.300 -0.315 0.000 3.075 400 W HA 0.886 5.548 4.660 0.002 0.000 0.334 400 W C -1.852 174.626 176.519 -0.069 0.000 1.243 400 W CA -0.516 56.718 57.345 -0.184 0.000 1.170 400 W CB 1.004 30.381 29.460 -0.138 0.000 1.452 400 W HN 1.142 nan 8.180 nan 0.000 0.572 401 Q N 0.997 120.841 119.800 0.073 0.000 2.756 401 Q HA 0.712 5.053 4.340 0.001 0.000 0.295 401 Q C -1.220 174.865 176.000 0.143 0.000 0.903 401 Q CA -1.194 54.614 55.803 0.007 0.000 0.768 401 Q CB 1.297 30.017 28.738 -0.029 0.000 1.472 401 Q HN 0.898 nan 8.270 nan 0.000 0.416 402 A N 0.987 123.859 122.820 0.086 0.000 2.249 402 A HA 0.622 4.943 4.320 0.001 0.000 0.281 402 A C -0.170 177.490 177.584 0.127 0.000 1.127 402 A CA 0.090 52.195 52.037 0.113 0.000 0.833 402 A CB -0.039 19.005 19.000 0.073 0.000 1.140 402 A HN 0.823 nan 8.150 nan 0.000 0.502 403 N N -1.081 117.641 118.700 0.037 0.000 2.514 403 N HA 0.425 5.166 4.740 0.001 0.000 0.299 403 N C 0.866 176.224 175.510 -0.252 0.000 1.292 403 N CA 0.215 53.102 53.050 -0.273 0.000 0.963 403 N CB -0.088 38.278 38.487 -0.203 0.000 1.124 403 N HN 0.583 nan 8.380 nan 0.000 0.580 404 A N -1.513 121.114 122.820 -0.321 0.000 2.070 404 A HA 0.097 4.417 4.320 0.001 0.000 0.220 404 A C 1.715 179.250 177.584 -0.081 0.000 1.159 404 A CA 1.523 53.436 52.037 -0.207 0.000 0.656 404 A CB -1.403 17.472 19.000 -0.209 0.000 0.800 404 A HN 0.799 nan 8.150 nan 0.000 0.453 405 G N -2.392 106.389 108.800 -0.032 0.000 3.284 405 G HA2 0.394 4.355 3.960 0.001 0.000 0.236 405 G HA3 0.394 4.355 3.960 0.001 0.000 0.236 405 G C 1.072 176.091 174.900 0.198 0.000 1.158 405 G CA 0.442 45.579 45.100 0.061 0.000 0.774 405 G HN 1.537 nan 8.290 nan 0.000 0.545 406 G N -0.195 108.704 108.800 0.165 0.000 2.176 406 G HA2 -0.284 3.677 3.960 0.001 0.000 0.253 406 G HA3 -0.284 3.677 3.960 0.001 0.000 0.253 406 G C 0.566 175.585 174.900 0.198 0.000 0.979 406 G CA 0.192 45.461 45.100 0.282 0.000 0.641 406 G HN 0.633 nan 8.290 nan 0.000 0.530 407 R N 0.611 121.193 120.500 0.137 0.000 2.248 407 R HA 0.570 4.911 4.340 0.001 0.000 0.328 407 R C 0.375 176.678 176.300 0.005 0.000 1.067 407 R CA -0.483 55.658 56.100 0.069 0.000 0.924 407 R CB -0.358 29.965 30.300 0.039 0.000 1.013 407 R HN 0.252 nan 8.270 nan 0.000 0.454 408 C N 4.751 124.009 119.300 -0.069 0.000 2.527 408 C HA 0.328 4.788 4.460 0.001 0.000 0.396 408 C C 0.739 175.747 174.990 0.030 0.000 1.289 408 C CA -0.473 58.537 59.018 -0.013 0.000 2.047 408 C CB -0.065 27.659 27.740 -0.026 0.000 2.568 408 C HN 0.764 nan 8.230 nan 0.000 0.573 409 R N 3.489 124.007 120.500 0.031 0.000 2.609 409 R HA 0.183 4.524 4.340 0.001 0.000 0.271 409 R C -0.500 175.843 176.300 0.072 0.000 1.403 409 R CA 0.362 56.465 56.100 0.005 0.000 1.138 409 R CB -0.487 29.753 30.300 -0.101 0.000 1.142 409 R HN 0.836 nan 8.270 nan 0.000 0.559 410 H N 2.237 121.287 119.070 -0.032 0.000 3.137 410 H HA 0.107 4.663 4.556 0.001 0.000 0.336 410 H C -0.067 175.249 175.328 -0.019 0.000 1.055 410 H CA -0.769 55.261 56.048 -0.030 0.000 1.349 410 H CB 1.222 30.961 29.762 -0.038 0.000 1.939 410 H HN 0.237 nan 8.280 nan 0.000 0.487 411 K N 2.524 123.054 120.400 0.217 0.000 2.097 411 K HA -0.207 4.114 4.320 0.001 0.000 0.214 411 K C 1.305 178.017 176.600 0.187 0.000 1.052 411 K CA 2.365 58.745 56.287 0.156 0.000 0.932 411 K CB -0.268 32.283 32.500 0.084 0.000 0.716 411 K HN 0.664 nan 8.250 nan 0.000 0.455 412 N N 0.362 119.238 118.700 0.293 0.000 2.520 412 N HA -0.102 4.638 4.740 0.001 0.000 0.185 412 N C -0.219 175.281 175.510 -0.017 0.000 1.068 412 N CA 0.080 53.168 53.050 0.063 0.000 0.911 412 N CB -0.004 38.469 38.487 -0.023 0.000 0.961 412 N HN 0.159 nan 8.380 nan 0.000 0.446 413 D N 0.733 121.126 120.400 -0.011 0.000 2.352 413 D HA 0.104 4.745 4.640 0.001 0.000 0.245 413 D C 0.422 176.737 176.300 0.024 0.000 1.224 413 D CA -0.173 53.809 54.000 -0.029 0.000 0.879 413 D CB 0.569 41.333 40.800 -0.059 0.000 1.057 413 D HN -0.145 nan 8.370 nan 0.000 0.491 414 R N 2.739 123.262 120.500 0.038 0.000 2.362 414 R HA 0.065 4.406 4.340 0.001 0.000 0.227 414 R C -0.210 176.148 176.300 0.097 0.000 0.905 414 R CA -0.612 55.520 56.100 0.053 0.000 1.067 414 R CB -1.123 29.203 30.300 0.043 0.000 1.078 414 R HN 0.475 nan 8.270 nan 0.000 0.516 415 Y N 2.547 122.823 120.300 -0.041 0.000 2.890 415 Y HA -0.162 4.389 4.550 0.001 0.000 0.341 415 Y C 1.673 177.569 175.900 -0.007 0.000 1.269 415 Y CA -0.033 58.049 58.100 -0.030 0.000 1.517 415 Y CB 0.771 39.201 38.460 -0.049 0.000 1.314 415 Y HN 0.056 nan 8.280 nan 0.000 0.622 416 L N 3.167 124.191 121.223 -0.331 0.000 2.395 416 L HA 0.276 4.617 4.340 0.001 0.000 0.218 416 L C 0.895 177.482 176.870 -0.472 0.000 1.130 416 L CA 0.860 55.495 54.840 -0.343 0.000 0.826 416 L CB -1.484 40.478 42.059 -0.162 0.000 0.941 416 L HN 0.671 nan 8.230 nan 0.000 0.451 417 A N 2.771 125.051 122.820 -0.899 0.000 2.531 417 A HA 0.368 4.689 4.320 0.001 0.000 0.236 417 A C -2.020 175.430 177.584 -0.223 0.000 1.062 417 A CA -0.672 51.096 52.037 -0.449 0.000 0.760 417 A CB -0.695 18.086 19.000 -0.364 0.000 0.995 417 A HN 0.346 nan 8.150 nan 0.000 0.501 418 P HA 0.365 nan 4.420 nan 0.000 0.278 418 P C -0.444 176.832 177.300 -0.039 0.000 1.266 418 P CA -0.508 62.549 63.100 -0.070 0.000 0.807 418 P CB 0.729 32.399 31.700 -0.050 0.000 1.094 419 L N 0.799 122.013 121.223 -0.014 0.000 2.464 419 L HA 0.190 4.531 4.340 0.001 0.000 0.264 419 L C 0.939 177.820 176.870 0.017 0.000 1.199 419 L CA 0.224 55.068 54.840 0.007 0.000 0.818 419 L CB 0.037 42.106 42.059 0.017 0.000 1.102 419 L HN 0.394 nan 8.230 nan 0.000 0.473 420 D N 2.519 122.941 120.400 0.036 0.000 2.414 420 D HA 0.254 4.894 4.640 0.001 0.000 0.232 420 D C -1.898 174.460 176.300 0.098 0.000 1.070 420 D CA -2.177 51.854 54.000 0.051 0.000 0.839 420 D CB 1.900 42.714 40.800 0.023 0.000 1.079 420 D HN 0.092 nan 8.370 nan 0.000 0.521 421 P HA -0.099 nan 4.420 nan 0.000 0.218 421 P C 0.009 177.486 177.300 0.295 0.000 1.146 421 P CA 1.142 64.358 63.100 0.193 0.000 0.820 421 P CB 0.161 31.938 31.700 0.128 0.000 0.778 422 N N -2.217 116.623 118.700 0.234 0.000 2.276 422 N HA 0.195 4.936 4.740 0.001 0.000 0.212 422 N C -0.437 175.273 175.510 0.333 0.000 1.127 422 N CA -0.229 52.997 53.050 0.294 0.000 0.834 422 N CB -0.089 38.514 38.487 0.192 0.000 1.014 422 N HN 0.120 nan 8.380 nan 0.000 0.491 423 F N -1.194 118.730 119.950 -0.044 0.000 2.578 423 F HA 0.587 5.115 4.527 0.001 0.000 0.311 423 F C 0.756 176.096 175.800 -0.766 0.000 1.094 423 F CA -0.854 57.006 58.000 -0.233 0.000 0.923 423 F CB 1.593 40.509 39.000 -0.139 0.000 1.230 423 F HN -0.098 nan 8.300 nan 0.000 0.450 424 G N 1.190 109.161 108.800 -1.381 0.000 2.853 424 G HA2 0.393 4.354 3.960 0.001 0.000 0.202 424 G HA3 0.393 4.354 3.960 0.001 0.000 0.202 424 G C 0.845 175.175 174.900 -0.949 0.000 1.118 424 G CA 0.163 44.500 45.100 -1.272 0.000 0.831 424 G HN 1.754 nan 8.290 nan 0.000 0.613 425 G N -1.074 106.992 108.800 -1.223 0.000 2.135 425 G HA2 0.016 3.977 3.960 0.001 0.000 0.183 425 G HA3 0.016 3.977 3.960 0.001 0.000 0.183 425 G C -0.260 174.522 174.900 -0.197 0.000 1.004 425 G CA 0.009 44.735 45.100 -0.623 0.000 0.677 425 G HN 1.171 nan 8.290 nan 0.000 0.512 426 V N -0.848 118.952 119.914 -0.189 0.000 2.841 426 V HA 0.993 5.114 4.120 0.001 0.000 0.310 426 V C 0.480 176.545 176.094 -0.049 0.000 1.090 426 V CA -0.130 62.133 62.300 -0.061 0.000 0.930 426 V CB 1.915 33.713 31.823 -0.042 0.000 1.014 426 V HN 1.384 nan 8.190 nan 0.000 0.425 427 G N 3.002 111.780 108.800 -0.037 0.000 2.698 427 G HA2 0.827 4.788 3.960 0.001 0.000 0.293 427 G HA3 0.827 4.788 3.960 0.001 0.000 0.293 427 G C -1.603 173.416 174.900 0.198 0.000 1.437 427 G CA -1.007 44.155 45.100 0.103 0.000 0.852 427 G HN 0.873 nan 8.290 nan 0.000 0.499 428 R N -1.390 119.383 120.500 0.454 0.000 2.668 428 R HA 0.817 5.157 4.340 0.001 0.000 0.272 428 R C -1.257 175.218 176.300 0.292 0.000 1.019 428 R CA -0.788 55.557 56.100 0.409 0.000 0.894 428 R CB 1.485 31.955 30.300 0.284 0.000 1.228 428 R HN 0.829 nan 8.270 nan 0.000 0.460 429 C N 2.176 121.516 119.300 0.068 0.000 2.985 429 C HA 0.705 5.166 4.460 0.001 0.000 0.314 429 C C -1.533 173.253 174.990 -0.341 0.000 1.215 429 C CA -0.773 58.041 59.018 -0.340 0.000 1.414 429 C CB 1.704 29.140 27.740 -0.507 0.000 1.842 429 C HN 0.920 nan 8.230 nan 0.000 0.477 430 L N 4.643 125.568 121.223 -0.497 0.000 2.296 430 L HA 0.643 4.984 4.340 0.001 0.000 0.286 430 L C 0.866 177.663 176.870 -0.122 0.000 1.023 430 L CA 0.404 55.096 54.840 -0.246 0.000 0.812 430 L CB 1.964 43.834 42.059 -0.313 0.000 1.223 430 L HN 0.960 nan 8.230 nan 0.000 0.421 431 T N 0.315 114.867 114.554 -0.003 0.000 2.903 431 T HA 0.219 4.570 4.350 0.001 0.000 0.314 431 T C 0.112 174.830 174.700 0.029 0.000 1.078 431 T CA -0.460 61.669 62.100 0.048 0.000 1.114 431 T CB 0.429 69.345 68.868 0.081 0.000 0.987 431 T HN 0.698 nan 8.240 nan 0.000 0.548 432 D N 0.848 121.284 120.400 0.060 0.000 2.425 432 D HA 0.185 4.826 4.640 0.001 0.000 0.274 432 D C 1.377 177.719 176.300 0.070 0.000 1.242 432 D CA -0.683 53.350 54.000 0.054 0.000 1.060 432 D CB -0.330 40.509 40.800 0.065 0.000 1.112 432 D HN 0.390 nan 8.370 nan 0.000 0.561 433 S N -1.208 114.533 115.700 0.069 0.000 2.419 433 S HA -0.118 4.352 4.470 0.001 0.000 0.233 433 S C 0.769 175.414 174.600 0.074 0.000 1.016 433 S CA 1.260 59.497 58.200 0.063 0.000 0.974 433 S CB -0.377 62.855 63.200 0.054 0.000 0.786 433 S HN 0.488 nan 8.310 nan 0.000 0.492 434 D N -0.033 120.445 120.400 0.130 0.000 2.328 434 D HA 0.338 4.979 4.640 0.001 0.000 0.221 434 D C 1.165 177.454 176.300 -0.018 0.000 1.072 434 D CA 0.556 54.639 54.000 0.139 0.000 0.850 434 D CB 0.184 41.174 40.800 0.316 0.000 0.922 434 D HN 0.396 nan 8.370 nan 0.000 0.516 435 G N -0.113 108.669 108.800 -0.029 0.000 2.131 435 G HA2 -0.281 3.680 3.960 0.001 0.000 0.223 435 G HA3 -0.281 3.680 3.960 0.001 0.000 0.223 435 G C -0.263 174.444 174.900 -0.322 0.000 0.990 435 G CA -0.523 44.479 45.100 -0.165 0.000 0.671 435 G HN 0.326 nan 8.290 nan 0.000 0.521 436 Y N 0.025 120.338 120.300 0.021 0.000 2.334 436 Y HA 0.625 5.176 4.550 0.001 0.000 0.328 436 Y C 0.558 176.454 175.900 -0.007 0.000 1.130 436 Y CA -0.599 57.484 58.100 -0.027 0.000 1.163 436 Y CB 1.086 39.498 38.460 -0.079 0.000 1.207 436 Y HN 0.414 nan 8.280 nan 0.000 0.471 437 Y N -0.409 119.975 120.300 0.141 0.000 2.581 437 Y HA 0.826 5.377 4.550 0.001 0.000 0.345 437 Y C -0.926 174.939 175.900 -0.058 0.000 1.036 437 Y CA -1.458 56.623 58.100 -0.032 0.000 1.042 437 Y CB 1.658 40.086 38.460 -0.053 0.000 1.289 437 Y HN 0.464 nan 8.280 nan 0.000 0.471 438 S N 1.771 117.334 115.700 -0.229 0.000 2.556 438 S HA 0.817 5.288 4.470 0.001 0.000 0.271 438 S C -1.799 172.655 174.600 -0.244 0.000 1.135 438 S CA -0.698 57.401 58.200 -0.169 0.000 0.858 438 S CB 1.478 64.638 63.200 -0.066 0.000 1.114 438 S HN 0.664 nan 8.310 nan 0.000 0.468 439 F N 0.476 120.626 119.950 0.334 0.000 2.611 439 F HA 0.685 5.212 4.527 0.001 0.000 0.324 439 F C 0.466 176.386 175.800 0.201 0.000 1.061 439 F CA -0.952 57.220 58.000 0.287 0.000 0.954 439 F CB 2.134 41.301 39.000 0.279 0.000 1.301 439 F HN 0.574 nan 8.300 nan 0.000 0.482 440 R N 1.463 122.171 120.500 0.347 0.000 2.435 440 R HA 0.516 4.857 4.340 0.001 0.000 0.308 440 R C -1.101 175.327 176.300 0.214 0.000 0.975 440 R CA -0.017 56.213 56.100 0.217 0.000 0.867 440 R CB 1.790 32.152 30.300 0.104 0.000 1.171 440 R HN 0.872 nan 8.270 nan 0.000 0.470 441 T N 2.974 117.663 114.554 0.225 0.000 2.626 441 T HA 0.594 4.944 4.350 0.001 0.000 0.279 441 T C -0.822 173.970 174.700 0.153 0.000 0.983 441 T CA -0.709 61.527 62.100 0.227 0.000 1.059 441 T CB 0.862 69.874 68.868 0.241 0.000 1.396 441 T HN 0.511 nan 8.240 nan 0.000 0.519 442 I N 0.242 120.866 120.570 0.090 0.000 2.460 442 I HA 0.673 4.844 4.170 0.001 0.000 0.298 442 I C -0.118 175.929 176.117 -0.117 0.000 0.989 442 I CA -1.211 60.045 61.300 -0.074 0.000 1.173 442 I CB 1.269 39.117 38.000 -0.253 0.000 1.338 442 I HN 0.521 nan 8.210 nan 0.000 0.456 443 K N 6.396 126.700 120.400 -0.160 0.000 2.451 443 K HA 0.273 4.594 4.320 0.001 0.000 0.280 443 K C -2.277 174.144 176.600 -0.299 0.000 1.020 443 K CA -0.836 55.262 56.287 -0.316 0.000 1.008 443 K CB 0.501 32.730 32.500 -0.452 0.000 0.917 443 K HN 0.515 nan 8.250 nan 0.000 0.478 444 P HA 0.255 nan 4.420 nan 0.000 0.281 444 P C -0.618 176.587 177.300 -0.158 0.000 1.281 444 P CA -0.674 62.318 63.100 -0.180 0.000 0.811 444 P CB 1.259 32.905 31.700 -0.091 0.000 1.154 445 G N -0.235 108.538 108.800 -0.045 0.000 2.489 445 G HA2 0.563 4.524 3.960 0.001 0.000 0.327 445 G HA3 0.563 4.524 3.960 0.001 0.000 0.327 445 G C -2.683 172.313 174.900 0.160 0.000 1.189 445 G CA -1.782 43.336 45.100 0.031 0.000 0.962 445 G HN 0.342 nan 8.290 nan 0.000 0.486 446 P HA 0.142 nan 4.420 nan 0.000 0.269 446 P C -1.426 176.136 177.300 0.436 0.000 1.209 446 P CA 0.252 63.513 63.100 0.269 0.000 0.776 446 P CB 0.488 32.355 31.700 0.278 0.000 0.876 447 Y N 0.352 120.758 120.300 0.177 0.000 2.462 447 Y HA 0.686 5.237 4.550 0.002 0.000 0.346 447 Y C -2.854 172.882 175.900 -0.272 0.000 0.976 447 Y CA -3.722 54.324 58.100 -0.090 0.000 1.044 447 Y CB 0.997 39.378 38.460 -0.132 0.000 1.230 447 Y HN 0.163 nan 8.280 nan 0.000 0.455 448 P HA 0.125 nan 4.420 nan 0.000 0.280 448 P C -1.026 176.159 177.300 -0.191 0.000 1.244 448 P CA 0.196 62.658 63.100 -1.063 0.000 0.784 448 P CB 0.745 31.485 31.700 -1.600 0.000 0.913 449 W N 2.155 123.233 121.300 -0.370 0.000 3.029 449 W HA 0.464 5.124 4.660 0.001 0.000 0.339 449 W C -0.803 175.630 176.519 -0.143 0.000 1.198 449 W CA -1.323 55.933 57.345 -0.148 0.000 1.148 449 W CB 0.546 30.003 29.460 -0.005 0.000 1.451 449 W HN 0.171 nan 8.180 nan 0.000 0.564 450 R N 2.625 123.081 120.500 -0.074 0.000 2.893 450 R HA 0.070 4.411 4.340 0.001 0.000 0.243 450 R C -0.005 176.058 176.300 -0.395 0.000 1.481 450 R CA 0.126 56.091 56.100 -0.226 0.000 1.250 450 R CB -0.006 30.250 30.300 -0.074 0.000 1.213 450 R HN 0.536 nan 8.270 nan 0.000 0.609 451 N N 0.884 119.106 118.700 -0.797 0.000 2.994 451 N HA 0.092 4.832 4.740 0.001 0.000 0.216 451 N C 0.731 175.966 175.510 -0.458 0.000 1.166 451 N CA 0.391 52.977 53.050 -0.773 0.000 1.155 451 N CB 0.145 37.650 38.487 -1.638 0.000 1.489 451 N HN 0.342 nan 8.380 nan 0.000 0.556 452 G N -0.508 108.007 108.800 -0.475 0.000 2.563 452 G HA2 0.329 4.290 3.960 0.001 0.000 0.283 452 G HA3 0.329 4.290 3.960 0.001 0.000 0.283 452 G C -1.859 172.898 174.900 -0.238 0.000 1.309 452 G CA -0.693 44.244 45.100 -0.271 0.000 1.022 452 G HN 0.348 nan 8.290 nan 0.000 0.501 453 P HA 0.078 nan 4.420 nan 0.000 0.236 453 P C 0.400 177.644 177.300 -0.092 0.000 1.177 453 P CA 0.710 63.742 63.100 -0.113 0.000 0.773 453 P CB 0.474 32.135 31.700 -0.065 0.000 0.878 454 N N -0.023 118.632 118.700 -0.076 0.000 2.628 454 N HA 0.068 4.809 4.740 0.001 0.000 0.299 454 N C -1.208 174.345 175.510 0.072 0.000 1.834 454 N CA -0.112 52.960 53.050 0.037 0.000 0.871 454 N CB -0.122 38.440 38.487 0.125 0.000 1.377 454 N HN -0.236 nan 8.380 nan 0.000 0.493 455 D N -0.028 120.268 120.400 -0.174 0.000 2.264 455 D HA 0.293 4.933 4.640 0.001 0.000 0.249 455 D C -0.513 175.725 176.300 -0.104 0.000 1.070 455 D CA 0.356 54.273 54.000 -0.139 0.000 0.912 455 D CB 0.786 41.260 40.800 -0.543 0.000 1.193 455 D HN 0.200 nan 8.370 nan 0.000 0.427 456 W N 1.794 123.191 121.300 0.161 0.000 2.830 456 W HA 0.279 4.940 4.660 0.001 0.000 0.335 456 W C 0.219 176.819 176.519 0.134 0.000 1.043 456 W CA -0.820 56.633 57.345 0.181 0.000 1.239 456 W CB 1.121 30.614 29.460 0.056 0.000 1.378 456 W HN -0.053 nan 8.180 nan 0.000 0.456 457 R N 2.953 123.497 120.500 0.074 0.000 2.539 457 R HA 0.332 4.673 4.340 0.001 0.000 0.275 457 R C -2.201 174.050 176.300 -0.082 0.000 1.077 457 R CA -1.581 54.369 56.100 -0.251 0.000 1.097 457 R CB 0.106 29.908 30.300 -0.830 0.000 1.018 457 R HN 0.071 nan 8.270 nan 0.000 0.483 458 P HA -0.027 nan 4.420 nan 0.000 0.271 458 P C -0.696 176.717 177.300 0.188 0.000 1.233 458 P CA 0.008 63.124 63.100 0.028 0.000 0.789 458 P CB 0.447 32.113 31.700 -0.057 0.000 0.951 459 A N 2.246 125.183 122.820 0.194 0.000 2.548 459 A HA 0.286 4.607 4.320 0.001 0.000 0.247 459 A C 0.253 178.072 177.584 0.392 0.000 1.067 459 A CA 0.605 52.764 52.037 0.202 0.000 0.757 459 A CB -0.838 18.169 19.000 0.012 0.000 0.996 459 A HN 0.715 nan 8.150 nan 0.000 0.504 460 H N 0.152 119.278 119.070 0.094 0.000 3.016 460 H HA 0.717 5.274 4.556 0.001 0.000 0.362 460 H C -1.788 173.396 175.328 -0.240 0.000 1.233 460 H CA -1.270 54.693 56.048 -0.141 0.000 1.124 460 H CB 1.048 30.565 29.762 -0.410 0.000 1.850 460 H HN 0.442 nan 8.280 nan 0.000 0.549 461 I N 1.851 122.178 120.570 -0.405 0.000 2.569 461 I HA 0.196 4.366 4.170 0.001 0.000 0.296 461 I C -0.042 175.736 176.117 -0.564 0.000 1.028 461 I CA -0.767 60.279 61.300 -0.422 0.000 1.082 461 I CB 2.013 39.877 38.000 -0.227 0.000 1.264 461 I HN 0.478 nan 8.210 nan 0.000 0.429 462 H N 4.919 123.542 119.070 -0.745 0.000 2.511 462 H HA 0.412 4.969 4.556 0.002 0.000 0.346 462 H C -1.207 173.602 175.328 -0.864 0.000 1.128 462 H CA 0.298 55.765 56.048 -0.969 0.000 1.342 462 H CB 1.498 30.039 29.762 -2.035 0.000 1.470 462 H HN 0.274 nan 8.280 nan 0.000 0.546 463 F N -0.573 119.099 119.950 -0.463 0.000 2.588 463 F HA 0.473 5.001 4.527 0.002 0.000 0.314 463 F C 0.359 176.156 175.800 -0.004 0.000 1.069 463 F CA -0.584 57.289 58.000 -0.211 0.000 0.931 463 F CB 2.554 41.491 39.000 -0.106 0.000 1.260 463 F HN 0.568 nan 8.300 nan 0.000 0.465 464 G N 3.004 111.955 108.800 0.251 0.000 2.719 464 G HA2 0.659 4.619 3.960 0.001 0.000 0.284 464 G HA3 0.659 4.619 3.960 0.001 0.000 0.284 464 G C -1.896 173.112 174.900 0.181 0.000 1.488 464 G CA -0.411 44.834 45.100 0.241 0.000 1.139 464 G HN 0.441 nan 8.290 nan 0.000 0.552 465 I N 1.732 122.397 120.570 0.159 0.000 2.498 465 I HA 0.302 4.473 4.170 0.001 0.000 0.290 465 I C 1.258 177.440 176.117 0.109 0.000 1.032 465 I CA -0.744 60.633 61.300 0.128 0.000 1.073 465 I CB 2.369 40.441 38.000 0.120 0.000 1.251 465 I HN 0.511 nan 8.210 nan 0.000 0.426 466 S N 3.503 119.275 115.700 0.120 0.000 2.371 466 S HA 0.393 4.864 4.470 0.001 0.000 0.221 466 S C 1.204 175.868 174.600 0.105 0.000 1.036 466 S CA 0.333 58.623 58.200 0.150 0.000 0.965 466 S CB -0.526 62.849 63.200 0.291 0.000 0.845 466 S HN 1.303 nan 8.310 nan 0.000 0.475 467 G N 2.253 111.119 108.800 0.110 0.000 2.752 467 G HA2 -0.159 3.802 3.960 0.001 0.000 0.234 467 G HA3 -0.159 3.802 3.960 0.001 0.000 0.234 467 G C -2.456 172.493 174.900 0.082 0.000 1.367 467 G CA -0.296 44.854 45.100 0.083 0.000 0.879 467 G HN 0.369 nan 8.290 nan 0.000 0.563 468 P HA 0.215 nan 4.420 nan 0.000 0.247 468 P C 0.496 177.815 177.300 0.032 0.000 1.225 468 P CA 1.556 64.723 63.100 0.111 0.000 0.768 468 P CB -0.048 31.800 31.700 0.247 0.000 1.020 469 S N -1.514 114.130 115.700 -0.093 0.000 2.627 469 S HA 0.214 4.684 4.470 0.001 0.000 0.268 469 S C 0.641 175.144 174.600 -0.162 0.000 1.130 469 S CA -0.792 57.314 58.200 -0.157 0.000 0.819 469 S CB -0.177 62.800 63.200 -0.371 0.000 1.100 469 S HN -0.023 nan 8.310 nan 0.000 0.465 470 I N -0.732 119.769 120.570 -0.115 0.000 2.676 470 I HA 0.257 4.427 4.170 0.001 0.000 0.259 470 I C 2.119 178.159 176.117 -0.128 0.000 1.194 470 I CA 1.103 62.357 61.300 -0.076 0.000 1.473 470 I CB -0.749 37.230 38.000 -0.034 0.000 1.096 470 I HN 0.692 nan 8.210 nan 0.000 0.443 471 A N 2.134 124.816 122.820 -0.229 0.000 1.969 471 A HA -0.148 4.173 4.320 0.001 0.000 0.218 471 A C 2.396 179.807 177.584 -0.288 0.000 1.169 471 A CA 2.246 54.122 52.037 -0.268 0.000 0.635 471 A CB -1.128 17.669 19.000 -0.337 0.000 0.810 471 A HN 0.650 nan 8.150 nan 0.000 0.445 472 T N -1.932 112.396 114.554 -0.377 0.000 3.065 472 T HA 0.143 4.494 4.350 0.001 0.000 0.252 472 T C 0.819 175.467 174.700 -0.086 0.000 1.099 472 T CA 0.439 62.399 62.100 -0.234 0.000 1.063 472 T CB -0.395 68.344 68.868 -0.214 0.000 0.948 472 T HN 0.533 nan 8.240 nan 0.000 0.506 473 K N 1.302 121.664 120.400 -0.064 0.000 2.414 473 K HA 0.415 4.736 4.320 0.001 0.000 0.272 473 K C -0.695 175.920 176.600 0.024 0.000 0.993 473 K CA -0.531 55.760 56.287 0.006 0.000 0.964 473 K CB 0.378 32.897 32.500 0.032 0.000 0.925 473 K HN 0.305 nan 8.250 nan 0.000 0.487 474 L N 3.461 124.723 121.223 0.064 0.000 2.518 474 L HA 0.589 4.929 4.340 0.001 0.000 0.257 474 L C -1.745 175.200 176.870 0.124 0.000 0.980 474 L CA -0.622 54.267 54.840 0.083 0.000 0.837 474 L CB 1.741 43.858 42.059 0.096 0.000 1.410 474 L HN 0.805 nan 8.230 nan 0.000 0.410 475 I N 2.240 122.893 120.570 0.138 0.000 2.545 475 I HA 0.641 4.812 4.170 0.001 0.000 0.292 475 I C -0.502 175.709 176.117 0.156 0.000 1.040 475 I CA -0.341 61.071 61.300 0.187 0.000 1.068 475 I CB 2.258 40.394 38.000 0.227 0.000 1.251 475 I HN 0.678 nan 8.210 nan 0.000 0.424 476 T N 4.071 118.708 114.554 0.138 0.000 2.671 476 T HA 0.464 4.815 4.350 0.001 0.000 0.300 476 T C -1.817 172.832 174.700 -0.085 0.000 1.238 476 T CA -0.464 61.669 62.100 0.055 0.000 1.020 476 T CB 2.029 70.947 68.868 0.084 0.000 1.503 476 T HN 0.618 nan 8.240 nan 0.000 0.497 477 Q N 0.975 120.605 119.800 -0.283 0.000 2.394 477 Q HA 0.617 4.957 4.340 0.001 0.000 0.273 477 Q C -1.233 174.232 176.000 -0.892 0.000 1.089 477 Q CA -0.794 54.619 55.803 -0.650 0.000 0.812 477 Q CB 2.987 31.176 28.738 -0.916 0.000 1.353 477 Q HN 0.635 nan 8.270 nan 0.000 0.438 478 L N 2.112 122.677 121.223 -1.096 0.000 2.307 478 L HA 0.537 4.878 4.340 0.001 0.000 0.282 478 L C -1.595 174.495 176.870 -1.301 0.000 1.051 478 L CA -0.431 53.596 54.840 -1.355 0.000 0.804 478 L CB 0.578 41.671 42.059 -1.611 0.000 1.197 478 L HN 0.669 nan 8.230 nan 0.000 0.431 479 Y N 3.151 123.089 120.300 -0.603 0.000 2.621 479 Y HA 0.516 5.067 4.550 0.001 0.000 0.334 479 Y C -0.823 174.708 175.900 -0.614 0.000 1.074 479 Y CA -0.695 57.150 58.100 -0.425 0.000 1.149 479 Y CB 1.824 40.151 38.460 -0.221 0.000 1.302 479 Y HN 0.378 nan 8.280 nan 0.000 0.501 480 F N 0.443 120.362 119.950 -0.050 0.000 2.467 480 F HA 0.241 4.768 4.527 0.001 0.000 0.336 480 F C 0.186 175.971 175.800 -0.025 0.000 1.123 480 F CA -1.140 56.751 58.000 -0.182 0.000 0.964 480 F CB 1.472 40.271 39.000 -0.334 0.000 1.136 480 F HN 0.432 nan 8.300 nan 0.000 0.447 481 E N 2.166 122.505 120.200 0.232 0.000 3.197 481 E HA 0.091 4.442 4.350 0.001 0.000 0.251 481 E C 1.185 177.889 176.600 0.173 0.000 0.912 481 E CA 1.402 57.930 56.400 0.214 0.000 0.960 481 E CB 0.005 29.888 29.700 0.306 0.000 0.897 481 E HN 0.974 nan 8.360 nan 0.000 0.550 482 G N 4.113 112.975 108.800 0.104 0.000 2.217 482 G HA2 -0.293 3.668 3.960 0.001 0.000 0.246 482 G HA3 -0.293 3.668 3.960 0.001 0.000 0.246 482 G C 0.102 175.032 174.900 0.050 0.000 0.990 482 G CA 0.081 45.224 45.100 0.072 0.000 0.627 482 G HN 0.708 nan 8.290 nan 0.000 0.522 483 D N 2.054 122.493 120.400 0.064 0.000 2.451 483 D HA 0.227 4.868 4.640 0.001 0.000 0.254 483 D C -0.272 176.024 176.300 -0.006 0.000 1.204 483 D CA -0.812 53.208 54.000 0.034 0.000 0.896 483 D CB 1.214 42.055 40.800 0.068 0.000 1.136 483 D HN 0.268 nan 8.370 nan 0.000 0.499 484 P HA -0.030 nan 4.420 nan 0.000 0.247 484 P C 1.318 178.588 177.300 -0.050 0.000 1.225 484 P CA 0.299 63.377 63.100 -0.037 0.000 0.768 484 P CB 0.305 31.982 31.700 -0.039 0.000 1.020 485 L N -1.165 120.027 121.223 -0.051 0.000 2.307 485 L HA 0.037 4.378 4.340 0.001 0.000 0.211 485 L C 2.531 179.338 176.870 -0.105 0.000 1.099 485 L CA 0.327 55.135 54.840 -0.054 0.000 0.816 485 L CB -0.530 41.516 42.059 -0.020 0.000 0.952 485 L HN -0.167 nan 8.230 nan 0.000 0.455 486 I N 0.825 121.307 120.570 -0.148 0.000 2.113 486 I HA -0.280 3.891 4.170 0.001 0.000 0.242 486 I C -0.492 175.500 176.117 -0.209 0.000 1.057 486 I CA 1.774 62.919 61.300 -0.259 0.000 1.314 486 I CB -1.481 36.370 38.000 -0.249 0.000 1.022 486 I HN 0.230 nan 8.210 nan 0.000 0.408 487 P HA -0.077 nan 4.420 nan 0.000 0.234 487 P C 1.408 178.659 177.300 -0.081 0.000 1.167 487 P CA 1.335 64.374 63.100 -0.102 0.000 0.763 487 P CB -0.008 31.650 31.700 -0.070 0.000 0.835 488 M N -2.590 116.966 119.600 -0.073 0.000 2.461 488 M HA 0.076 4.556 4.480 0.001 0.000 0.255 488 M C 0.743 177.029 176.300 -0.023 0.000 1.137 488 M CA -0.011 55.267 55.300 -0.037 0.000 1.086 488 M CB -0.006 32.587 32.600 -0.011 0.000 1.356 488 M HN -0.110 nan 8.290 nan 0.000 0.487 489 C N 3.427 122.686 119.300 -0.068 0.000 2.576 489 C HA 0.189 4.650 4.460 0.001 0.000 0.401 489 C C -1.160 173.813 174.990 -0.029 0.000 1.314 489 C CA -1.408 57.587 59.018 -0.039 0.000 1.855 489 C CB 0.339 27.966 27.740 -0.188 0.000 2.537 489 C HN 0.251 nan 8.230 nan 0.000 0.578 490 P HA -0.019 nan 4.420 nan 0.000 0.226 490 P C 1.262 178.551 177.300 -0.018 0.000 1.153 490 P CA 1.277 64.422 63.100 0.075 0.000 0.777 490 P CB 0.046 31.842 31.700 0.161 0.000 0.794 491 I N -1.428 119.044 120.570 -0.163 0.000 2.333 491 I HA -0.145 4.026 4.170 0.001 0.000 0.246 491 I C 2.085 178.058 176.117 -0.240 0.000 1.106 491 I CA 0.934 61.999 61.300 -0.390 0.000 1.411 491 I CB -0.464 37.124 38.000 -0.686 0.000 1.082 491 I HN -0.199 nan 8.210 nan 0.000 0.420 492 V N 0.880 120.631 119.914 -0.272 0.000 2.343 492 V HA -0.283 3.837 4.120 0.001 0.000 0.247 492 V C 2.126 178.120 176.094 -0.167 0.000 1.051 492 V CA 1.744 63.876 62.300 -0.280 0.000 1.036 492 V CB -0.681 30.872 31.823 -0.450 0.000 0.654 492 V HN 0.363 nan 8.190 nan 0.000 0.451 493 K N 0.790 121.117 120.400 -0.123 0.000 2.574 493 K HA -0.057 4.264 4.320 0.001 0.000 0.193 493 K C 2.058 178.637 176.600 -0.034 0.000 1.035 493 K CA 1.073 57.316 56.287 -0.074 0.000 0.982 493 K CB -0.181 32.288 32.500 -0.052 0.000 0.795 493 K HN 0.678 nan 8.250 nan 0.000 0.491 494 S N 0.208 115.896 115.700 -0.019 0.000 2.522 494 S HA 0.034 4.505 4.470 0.001 0.000 0.227 494 S C 0.809 175.405 174.600 -0.006 0.000 0.986 494 S CA 0.032 58.252 58.200 0.033 0.000 0.929 494 S CB -0.206 63.047 63.200 0.089 0.000 0.769 494 S HN 0.123 nan 8.310 nan 0.000 0.529 495 I N 2.156 122.689 120.570 -0.062 0.000 2.301 495 I HA 0.313 4.484 4.170 0.001 0.000 0.292 495 I C 1.422 177.466 176.117 -0.121 0.000 1.046 495 I CA -0.424 60.805 61.300 -0.119 0.000 1.282 495 I CB 1.177 39.054 38.000 -0.204 0.000 1.409 495 I HN 0.219 nan 8.210 nan 0.000 0.484 496 A N 5.406 128.170 122.820 -0.093 0.000 1.969 496 A HA -0.159 4.162 4.320 0.001 0.000 0.218 496 A C 1.059 178.584 177.584 -0.099 0.000 1.169 496 A CA 1.020 53.015 52.037 -0.071 0.000 0.635 496 A CB -0.417 18.569 19.000 -0.024 0.000 0.810 496 A HN 0.820 nan 8.150 nan 0.000 0.445 497 N N -0.280 118.319 118.700 -0.168 0.000 2.438 497 N HA 0.276 5.017 4.740 0.001 0.000 0.282 497 N C -1.857 173.524 175.510 -0.214 0.000 1.037 497 N CA -1.818 51.137 53.050 -0.158 0.000 0.942 497 N CB 1.719 40.093 38.487 -0.189 0.000 1.136 497 N HN -0.070 nan 8.380 nan 0.000 0.481 498 P HA -0.073 nan 4.420 nan 0.000 0.223 498 P C 0.161 177.379 177.300 -0.137 0.000 1.151 498 P CA 1.098 64.122 63.100 -0.125 0.000 0.787 498 P CB 0.322 31.981 31.700 -0.068 0.000 0.788 499 E N 0.449 120.582 120.200 -0.110 0.000 2.204 499 E HA -0.094 4.257 4.350 0.001 0.000 0.195 499 E C 2.235 178.719 176.600 -0.193 0.000 0.990 499 E CA 1.299 57.675 56.400 -0.039 0.000 0.821 499 E CB -0.655 29.137 29.700 0.152 0.000 0.750 499 E HN 0.209 nan 8.360 nan 0.000 0.477 500 A N 0.555 122.972 122.820 -0.672 0.000 1.873 500 A HA -0.125 4.196 4.320 0.001 0.000 0.215 500 A C 2.441 179.771 177.584 -0.423 0.000 1.186 500 A CA 1.033 52.461 52.037 -1.015 0.000 0.616 500 A CB -0.691 17.345 19.000 -1.607 0.000 0.823 500 A HN 0.141 nan 8.150 nan 0.000 0.442 501 V N 0.452 120.180 119.914 -0.310 0.000 2.380 501 V HA -0.316 3.805 4.120 0.001 0.000 0.251 501 V C 2.673 178.722 176.094 -0.075 0.000 1.063 501 V CA 2.141 64.340 62.300 -0.167 0.000 1.055 501 V CB -0.774 30.957 31.823 -0.154 0.000 0.657 501 V HN 0.560 nan 8.190 nan 0.000 0.455 502 Q N -0.613 119.152 119.800 -0.058 0.000 2.226 502 Q HA -0.206 4.135 4.340 0.001 0.000 0.204 502 Q C 2.227 178.251 176.000 0.039 0.000 0.975 502 Q CA 1.283 57.087 55.803 0.002 0.000 0.866 502 Q CB -0.266 28.481 28.738 0.014 0.000 0.915 502 Q HN 0.684 nan 8.270 nan 0.000 0.440 503 Q N -0.075 119.748 119.800 0.038 0.000 2.436 503 Q HA -0.001 4.340 4.340 0.001 0.000 0.209 503 Q C 1.423 177.492 176.000 0.115 0.000 0.965 503 Q CA 0.430 56.275 55.803 0.071 0.000 0.910 503 Q CB 0.235 29.034 28.738 0.102 0.000 0.980 503 Q HN 0.364 nan 8.270 nan 0.000 0.491 504 L N 0.109 121.405 121.223 0.122 0.000 2.628 504 L HA 0.234 4.575 4.340 0.001 0.000 0.229 504 L C 0.370 177.314 176.870 0.124 0.000 1.137 504 L CA -0.073 54.877 54.840 0.183 0.000 0.909 504 L CB 0.392 42.535 42.059 0.139 0.000 1.137 504 L HN 0.044 nan 8.230 nan 0.000 0.470 505 I N 1.197 121.845 120.570 0.130 0.000 2.306 505 I HA 0.294 4.465 4.170 0.001 0.000 0.288 505 I C 0.714 176.890 176.117 0.098 0.000 1.036 505 I CA -0.470 60.869 61.300 0.066 0.000 1.221 505 I CB 1.313 39.354 38.000 0.068 0.000 1.385 505 I HN 0.000 nan 8.210 nan 0.000 0.472 506 A N 8.131 130.938 122.820 -0.022 0.000 2.498 506 A HA 0.271 4.592 4.320 0.001 0.000 0.239 506 A C 0.041 177.779 177.584 0.256 0.000 1.068 506 A CA -0.022 52.083 52.037 0.112 0.000 0.766 506 A CB 0.191 19.097 19.000 -0.157 0.000 1.003 506 A HN 0.679 nan 8.150 nan 0.000 0.497 507 K N 2.167 122.750 120.400 0.305 0.000 2.182 507 K HA 0.422 4.743 4.320 0.001 0.000 0.262 507 K C -0.794 175.917 176.600 0.185 0.000 0.957 507 K CA -0.981 55.464 56.287 0.264 0.000 0.842 507 K CB 1.793 34.376 32.500 0.137 0.000 1.099 507 K HN 0.521 nan 8.250 nan 0.000 0.438 508 L N 2.421 123.670 121.223 0.044 0.000 2.601 508 L HA -0.071 4.270 4.340 0.001 0.000 0.277 508 L C -0.221 176.508 176.870 -0.235 0.000 1.219 508 L CA 1.103 55.704 54.840 -0.398 0.000 0.915 508 L CB -0.141 41.802 42.059 -0.192 0.000 1.160 508 L HN 0.627 nan 8.230 nan 0.000 0.494 509 D N 5.080 125.307 120.400 -0.289 0.000 2.441 509 D HA 0.133 4.773 4.640 0.001 0.000 0.287 509 D C 0.853 177.090 176.300 -0.106 0.000 1.198 509 D CA -0.382 53.547 54.000 -0.118 0.000 0.894 509 D CB 0.583 41.346 40.800 -0.061 0.000 1.070 509 D HN 0.474 nan 8.370 nan 0.000 0.499 510 M N 0.907 120.451 119.600 -0.093 0.000 2.346 510 M HA -0.099 4.381 4.480 0.001 0.000 0.263 510 M C 1.142 177.415 176.300 -0.045 0.000 1.064 510 M CA 0.781 56.041 55.300 -0.067 0.000 1.083 510 M CB -0.658 31.912 32.600 -0.050 0.000 1.399 510 M HN 0.337 nan 8.290 nan 0.000 0.435 511 N N -0.171 118.506 118.700 -0.038 0.000 2.457 511 N HA -0.091 4.649 4.740 0.001 0.000 0.180 511 N C 1.130 176.621 175.510 -0.030 0.000 1.050 511 N CA 0.710 53.743 53.050 -0.029 0.000 0.906 511 N CB -0.195 38.278 38.487 -0.024 0.000 0.968 511 N HN 0.368 nan 8.380 nan 0.000 0.445 512 N N 0.464 119.144 118.700 -0.033 0.000 2.220 512 N HA 0.149 4.890 4.740 0.001 0.000 0.195 512 N C -0.315 175.184 175.510 -0.018 0.000 1.123 512 N CA -0.185 52.849 53.050 -0.027 0.000 0.874 512 N CB 0.408 38.882 38.487 -0.020 0.000 0.995 512 N HN 0.076 nan 8.380 nan 0.000 0.498 513 A N 0.548 123.353 122.820 -0.025 0.000 2.498 513 A HA 0.201 4.521 4.320 0.001 0.000 0.239 513 A C -0.039 177.541 177.584 -0.007 0.000 1.068 513 A CA -0.049 51.979 52.037 -0.016 0.000 0.766 513 A CB 0.002 18.984 19.000 -0.029 0.000 1.003 513 A HN 0.242 nan 8.150 nan 0.000 0.497 514 N N 2.486 121.188 118.700 0.004 0.000 2.419 514 N HA 0.366 5.107 4.740 0.001 0.000 0.264 514 N C -2.748 172.763 175.510 0.002 0.000 1.031 514 N CA -1.374 51.678 53.050 0.003 0.000 0.951 514 N CB 0.786 39.279 38.487 0.011 0.000 1.101 514 N HN 0.320 nan 8.380 nan 0.000 0.488 515 P HA 0.024 nan 4.420 nan 0.000 0.265 515 P C 0.470 177.770 177.300 0.001 0.000 1.187 515 P CA 0.258 63.357 63.100 -0.003 0.000 0.766 515 P CB 0.404 32.102 31.700 -0.004 0.000 0.820 516 M N -0.757 118.843 119.600 0.000 0.000 2.875 516 M HA -0.255 4.225 4.480 0.001 0.000 0.178 516 M C 0.293 176.596 176.300 0.005 0.000 0.644 516 M CA 1.489 56.791 55.300 0.002 0.000 0.665 516 M CB -2.260 30.341 32.600 0.002 0.000 2.406 516 M HN 0.474 nan 8.290 nan 0.000 0.333 517 D N -0.263 120.141 120.400 0.007 0.000 2.971 517 D HA 0.251 4.892 4.640 0.001 0.000 0.221 517 D C 0.134 176.444 176.300 0.017 0.000 1.406 517 D CA 1.685 55.692 54.000 0.012 0.000 1.328 517 D CB 0.825 41.633 40.800 0.013 0.000 1.369 517 D HN 0.609 nan 8.370 nan 0.000 0.364 518 C N 0.546 119.858 119.300 0.020 0.000 3.285 518 C HA 0.785 5.245 4.460 0.001 0.000 0.325 518 C C -0.130 174.876 174.990 0.027 0.000 1.304 518 C CA -1.262 57.775 59.018 0.032 0.000 1.319 518 C CB 0.362 28.131 27.740 0.049 0.000 1.640 518 C HN 0.293 nan 8.230 nan 0.000 0.477 519 L N 1.708 122.952 121.223 0.035 0.000 2.472 519 L HA 0.839 5.180 4.340 0.001 0.000 0.256 519 L C 0.690 177.574 176.870 0.023 0.000 1.111 519 L CA -0.062 54.779 54.840 0.001 0.000 0.800 519 L CB 1.002 43.048 42.059 -0.021 0.000 1.286 519 L HN 1.110 nan 8.230 nan 0.000 0.479 520 A N -0.265 122.513 122.820 -0.069 0.000 2.539 520 A HA 0.745 5.066 4.320 0.001 0.000 0.296 520 A C -1.923 175.524 177.584 -0.228 0.000 1.073 520 A CA -0.341 51.690 52.037 -0.012 0.000 0.700 520 A CB 1.245 20.243 19.000 -0.003 0.000 1.296 520 A HN 0.485 nan 8.150 nan 0.000 0.405 521 Y N -0.232 120.159 120.300 0.151 0.000 2.536 521 Y HA 0.729 5.279 4.550 0.001 0.000 0.347 521 Y C 0.210 176.196 175.900 0.144 0.000 1.000 521 Y CA -0.481 57.715 58.100 0.160 0.000 1.051 521 Y CB 2.329 40.918 38.460 0.215 0.000 1.259 521 Y HN 0.835 nan 8.280 nan 0.000 0.468 522 R N 2.113 122.767 120.500 0.256 0.000 2.562 522 R HA 0.648 4.988 4.340 0.001 0.000 0.298 522 R C -2.367 174.102 176.300 0.281 0.000 0.961 522 R CA -0.617 55.602 56.100 0.198 0.000 0.881 522 R CB 0.924 31.291 30.300 0.111 0.000 1.159 522 R HN 0.540 nan 8.270 nan 0.000 0.450 523 F N 4.051 124.040 119.950 0.065 0.000 2.831 523 F HA 0.430 4.957 4.527 0.001 0.000 0.346 523 F C -1.556 174.267 175.800 0.038 0.000 1.224 523 F CA -0.837 57.167 58.000 0.006 0.000 1.048 523 F CB 1.361 40.316 39.000 -0.076 0.000 1.339 523 F HN 0.580 nan 8.300 nan 0.000 0.514 524 D N 5.923 126.053 120.400 -0.450 0.000 2.277 524 D HA 0.571 5.212 4.640 0.001 0.000 0.250 524 D C -0.386 175.556 176.300 -0.596 0.000 1.032 524 D CA -0.002 53.782 54.000 -0.361 0.000 0.947 524 D CB 2.580 43.258 40.800 -0.203 0.000 1.159 524 D HN 0.461 nan 8.370 nan 0.000 0.460 525 I N 0.717 121.064 120.570 -0.372 0.000 2.533 525 I HA 0.203 4.373 4.170 0.001 0.000 0.290 525 I C -0.777 175.249 176.117 -0.152 0.000 1.056 525 I CA -0.919 60.182 61.300 -0.332 0.000 1.057 525 I CB 2.377 40.229 38.000 -0.246 0.000 1.240 525 I HN -0.097 nan 8.210 nan 0.000 0.423 526 V N 7.072 126.929 119.914 -0.096 0.000 2.334 526 V HA 0.426 4.546 4.120 0.001 0.000 0.281 526 V C 0.093 176.189 176.094 0.003 0.000 1.016 526 V CA -0.454 61.818 62.300 -0.047 0.000 0.832 526 V CB 1.232 33.025 31.823 -0.051 0.000 0.999 526 V HN 0.464 nan 8.190 nan 0.000 0.439 527 L N 4.179 125.416 121.223 0.024 0.000 2.375 527 L HA 0.597 4.938 4.340 0.001 0.000 0.268 527 L C 0.731 177.647 176.870 0.076 0.000 1.058 527 L CA -0.980 53.895 54.840 0.059 0.000 0.803 527 L CB 0.703 42.801 42.059 0.066 0.000 1.212 527 L HN 0.503 nan 8.230 nan 0.000 0.451 528 R N 0.924 121.486 120.500 0.103 0.000 2.494 528 R HA 0.031 4.372 4.340 0.001 0.000 0.291 528 R C 0.459 176.888 176.300 0.215 0.000 0.953 528 R CA 0.130 56.315 56.100 0.142 0.000 1.098 528 R CB -0.335 30.074 30.300 0.182 0.000 0.911 528 R HN 0.844 nan 8.270 nan 0.000 0.407 529 G N 2.515 111.363 108.800 0.081 0.000 2.224 529 G HA2 -0.143 3.818 3.960 0.001 0.000 0.239 529 G HA3 -0.143 3.818 3.960 0.001 0.000 0.239 529 G C -0.320 174.748 174.900 0.279 0.000 1.240 529 G CA -0.222 44.940 45.100 0.102 0.000 0.896 529 G HN 0.618 nan 8.290 nan 0.000 0.496 530 Q N 1.160 121.110 119.800 0.250 0.000 2.256 530 Q HA 0.589 4.930 4.340 0.001 0.000 0.257 530 Q C 0.301 176.176 176.000 -0.208 0.000 0.936 530 Q CA -0.920 54.732 55.803 -0.250 0.000 0.903 530 Q CB 0.928 29.548 28.738 -0.195 0.000 1.263 530 Q HN 0.777 nan 8.270 nan 0.000 0.440 531 R N 0.152 120.432 120.500 -0.366 0.000 2.808 531 R HA 0.740 5.081 4.340 0.001 0.000 0.272 531 R C -1.007 175.092 176.300 -0.335 0.000 0.995 531 R CA -0.949 54.943 56.100 -0.348 0.000 0.917 531 R CB 0.635 30.746 30.300 -0.315 0.000 1.217 531 R HN 0.428 nan 8.270 nan 0.000 0.471 532 K N 0.525 120.749 120.400 -0.293 0.000 2.219 532 K HA 0.239 4.560 4.320 0.001 0.000 0.258 532 K C 0.279 176.709 176.600 -0.282 0.000 1.008 532 K CA 0.142 56.288 56.287 -0.235 0.000 0.928 532 K CB -0.123 32.269 32.500 -0.180 0.000 0.983 532 K HN 0.768 nan 8.250 nan 0.000 0.484 533 T N -0.203 114.230 114.554 -0.202 0.000 2.913 533 T HA 0.474 4.824 4.350 0.001 0.000 0.297 533 T C -0.046 174.576 174.700 -0.130 0.000 1.029 533 T CA -0.125 61.873 62.100 -0.170 0.000 1.104 533 T CB 0.203 69.026 68.868 -0.076 0.000 0.964 533 T HN 1.019 nan 8.240 nan 0.000 0.532 534 H N -0.249 118.811 119.070 -0.016 0.000 2.856 534 H HA 0.436 4.992 4.556 0.001 0.000 0.355 534 H C -0.443 174.967 175.328 0.135 0.000 1.079 534 H CA -2.956 53.063 56.048 -0.048 0.000 1.240 534 H CB -0.161 29.588 29.762 -0.022 0.000 1.701 534 H HN 0.678 nan 8.280 nan 0.000 0.527 535 F N -0.684 119.345 119.950 0.131 0.000 3.093 535 F HA -0.238 4.290 4.527 0.001 0.000 0.287 535 F C 0.297 176.131 175.800 0.056 0.000 0.882 535 F CA 1.000 59.031 58.000 0.052 0.000 1.063 535 F CB -1.354 37.640 39.000 -0.011 0.000 1.097 535 F HN 0.670 nan 8.300 nan 0.000 0.604 536 E N 1.008 121.313 120.200 0.174 0.000 2.331 536 E HA 0.187 4.538 4.350 0.001 0.000 0.272 536 E C 0.754 177.405 176.600 0.085 0.000 1.036 536 E CA -0.255 56.219 56.400 0.123 0.000 0.864 536 E CB 0.350 30.100 29.700 0.082 0.000 1.035 536 E HN 0.300 nan 8.360 nan 0.000 0.408 537 N N 0.895 119.640 118.700 0.075 0.000 2.693 537 N HA -0.260 4.481 4.740 0.001 0.000 0.249 537 N C -0.396 175.147 175.510 0.057 0.000 1.119 537 N CA 1.027 54.109 53.050 0.054 0.000 0.717 537 N CB -2.021 36.489 38.487 0.038 0.000 1.071 537 N HN 0.656 nan 8.380 nan 0.000 0.555 538 C N 0.000 119.349 119.300 0.082 0.000 2.653 538 C HA 0.000 4.461 4.460 0.001 0.000 0.325 538 C CA 0.000 59.079 59.018 0.102 0.000 1.963 538 C CB 0.000 27.782 27.740 0.070 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568