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 1yko_1_L DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFNNG GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRHRH 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 0.001 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 302 A N 0.087 122.907 122.820 0.001 0.000 2.303 302 A HA 0.732 5.053 4.320 0.002 0.000 0.317 302 A C 0.161 177.750 177.584 0.010 0.000 1.149 302 A CA 0.299 52.340 52.037 0.007 0.000 0.822 302 A CB 0.695 19.700 19.000 0.008 0.000 1.131 302 A HN 0.949 nan 8.150 nan 0.000 0.493 303 Q N 0.327 120.133 119.800 0.011 0.000 2.301 303 Q HA 0.551 4.892 4.340 0.002 0.000 0.267 303 Q C -0.901 175.107 176.000 0.013 0.000 1.035 303 Q CA -0.451 55.357 55.803 0.008 0.000 0.856 303 Q CB 1.093 29.831 28.738 0.000 0.000 1.337 303 Q HN 0.838 nan 8.270 nan 0.000 0.450 304 D N 0.115 120.521 120.400 0.009 0.000 2.453 304 D HA 0.223 4.864 4.640 0.002 0.000 0.223 304 D C 0.200 176.491 176.300 -0.014 0.000 1.183 304 D CA 0.253 54.259 54.000 0.010 0.000 0.933 304 D CB 0.051 40.859 40.800 0.013 0.000 1.038 304 D HN 0.664 nan 8.370 nan 0.000 0.513 305 N N 0.271 118.954 118.700 -0.029 0.000 2.129 305 N HA 0.092 4.833 4.740 0.002 0.000 0.222 305 N C -0.516 174.926 175.510 -0.115 0.000 1.303 305 N CA -0.466 52.546 53.050 -0.063 0.000 0.897 305 N CB 0.743 39.197 38.487 -0.056 0.000 1.093 305 N HN -0.007 nan 8.380 nan 0.000 0.501 306 S N 0.393 116.016 115.700 -0.128 0.000 2.565 306 S HA 0.571 5.042 4.470 0.002 0.000 0.290 306 S C -0.624 173.773 174.600 -0.338 0.000 1.150 306 S CA -0.770 57.255 58.200 -0.291 0.000 1.058 306 S CB 1.415 64.396 63.200 -0.365 0.000 1.032 306 S HN 0.102 nan 8.310 nan 0.000 0.510 307 R N 1.140 121.343 120.500 -0.495 0.000 2.575 307 R HA 0.492 4.833 4.340 0.002 0.000 0.293 307 R C -1.705 174.273 176.300 -0.536 0.000 0.983 307 R CA -0.486 55.411 56.100 -0.339 0.000 0.887 307 R CB 1.061 31.243 30.300 -0.196 0.000 1.184 307 R HN 0.552 nan 8.270 nan 0.000 0.445 308 F N 1.064 121.030 119.950 0.027 0.000 2.443 308 F HA 0.337 4.865 4.527 0.001 0.000 0.335 308 F C 0.787 176.613 175.800 0.043 0.000 1.104 308 F CA -1.023 57.004 58.000 0.045 0.000 1.013 308 F CB 1.470 40.493 39.000 0.039 0.000 1.136 308 F HN 0.020 nan 8.300 nan 0.000 0.470 309 V N 5.022 125.055 119.914 0.198 0.000 2.694 309 V HA -0.089 4.031 4.120 0.002 0.000 0.306 309 V C 0.652 176.813 176.094 0.112 0.000 1.054 309 V CA -0.286 62.078 62.300 0.108 0.000 1.161 309 V CB -0.290 31.546 31.823 0.022 0.000 0.916 309 V HN 0.350 nan 8.190 nan 0.000 0.490 310 I N 5.000 125.618 120.570 0.080 0.000 2.752 310 I HA 0.080 4.251 4.170 0.002 0.000 0.287 310 I C 1.048 177.207 176.117 0.071 0.000 1.188 310 I CA 0.380 61.725 61.300 0.075 0.000 1.427 310 I CB -0.341 37.695 38.000 0.059 0.000 1.365 310 I HN 0.624 nan 8.210 nan 0.000 0.585 311 R N 3.234 123.785 120.500 0.085 0.000 2.491 311 R HA 0.042 4.382 4.340 0.002 0.000 0.283 311 R C -0.189 176.195 176.300 0.141 0.000 1.072 311 R CA -0.414 55.762 56.100 0.127 0.000 1.048 311 R CB 0.361 30.718 30.300 0.097 0.000 0.983 311 R HN 0.457 nan 8.270 nan 0.000 0.450 312 D N 2.738 123.249 120.400 0.185 0.000 2.393 312 D HA 0.040 4.681 4.640 0.002 0.000 0.232 312 D C 0.296 176.774 176.300 0.297 0.000 1.192 312 D CA -0.068 54.033 54.000 0.169 0.000 0.882 312 D CB 0.580 41.429 40.800 0.081 0.000 1.038 312 D HN 0.349 nan 8.370 nan 0.000 0.499 313 R N 2.780 123.407 120.500 0.212 0.000 2.346 313 R HA 0.117 4.458 4.340 0.002 0.000 0.225 313 R C 0.594 177.004 176.300 0.184 0.000 0.987 313 R CA -0.016 56.206 56.100 0.203 0.000 1.106 313 R CB 0.291 30.659 30.300 0.113 0.000 1.090 313 R HN 0.280 nan 8.270 nan 0.000 0.502 314 N N -0.794 118.028 118.700 0.202 0.000 2.273 314 N HA -0.056 4.685 4.740 0.002 0.000 0.192 314 N C 0.746 176.387 175.510 0.217 0.000 1.132 314 N CA 0.262 53.413 53.050 0.168 0.000 0.887 314 N CB 0.300 38.871 38.487 0.140 0.000 1.048 314 N HN 0.374 nan 8.380 nan 0.000 0.490 315 W N 1.589 122.910 121.300 0.035 0.000 2.526 315 W HA 0.040 4.700 4.660 -0.001 0.000 0.294 315 W C 0.323 176.818 176.519 -0.041 0.000 1.181 315 W CA 0.658 57.983 57.345 -0.032 0.000 1.373 315 W CB -0.143 29.260 29.460 -0.096 0.000 1.112 315 W HN -0.028 nan 8.180 nan 0.000 0.545 316 H N 1.559 120.738 119.070 0.182 0.000 2.757 316 H HA 0.084 4.642 4.556 0.002 0.000 0.370 316 H C -1.755 173.582 175.328 0.015 0.000 1.172 316 H CA -0.630 55.459 56.048 0.069 0.000 1.426 316 H CB 0.092 29.927 29.762 0.121 0.000 1.438 316 H HN -0.110 nan 8.280 nan 0.000 0.612 317 P HA 0.020 nan 4.420 nan 0.000 0.271 317 P C -0.001 177.358 177.300 0.099 0.000 1.218 317 P CA -0.335 62.815 63.100 0.083 0.000 0.780 317 P CB 1.106 32.853 31.700 0.078 0.000 0.901 318 K N 1.385 121.830 120.400 0.075 0.000 2.219 318 K HA 0.233 4.554 4.320 0.002 0.000 0.258 318 K C 1.522 178.162 176.600 0.065 0.000 1.008 318 K CA -0.183 56.144 56.287 0.067 0.000 0.928 318 K CB 0.425 32.957 32.500 0.053 0.000 0.983 318 K HN 0.450 nan 8.250 nan 0.000 0.484 319 A N 1.872 124.722 122.820 0.049 0.000 1.877 319 A HA -0.121 4.200 4.320 0.002 0.000 0.216 319 A C 0.840 178.442 177.584 0.029 0.000 1.186 319 A CA 1.084 53.144 52.037 0.038 0.000 0.620 319 A CB -0.175 18.839 19.000 0.024 0.000 0.822 319 A HN 0.448 nan 8.150 nan 0.000 0.443 320 L N 1.851 123.089 121.223 0.026 0.000 2.259 320 L HA 0.452 4.793 4.340 0.002 0.000 0.288 320 L C -0.187 176.703 176.870 0.034 0.000 1.051 320 L CA 0.552 55.402 54.840 0.017 0.000 0.824 320 L CB 0.836 42.900 42.059 0.009 0.000 1.206 320 L HN 0.230 nan 8.230 nan 0.000 0.429 321 T N 2.430 117.013 114.554 0.048 0.000 3.226 321 T HA 0.398 4.749 4.350 0.002 0.000 0.378 321 T C -1.938 172.809 174.700 0.079 0.000 1.380 321 T CA -1.547 60.600 62.100 0.077 0.000 1.396 321 T CB 0.917 69.863 68.868 0.131 0.000 1.044 321 T HN 0.351 nan 8.240 nan 0.000 0.586 322 P HA -0.190 nan 4.420 nan 0.000 0.219 322 P C 1.086 178.414 177.300 0.046 0.000 1.153 322 P CA 1.265 64.382 63.100 0.028 0.000 0.865 322 P CB 0.109 31.819 31.700 0.015 0.000 0.788 323 D N -2.814 117.629 120.400 0.071 0.000 2.218 323 D HA -0.146 4.495 4.640 0.002 0.000 0.204 323 D C 0.596 176.987 176.300 0.151 0.000 0.976 323 D CA 0.920 54.966 54.000 0.076 0.000 0.853 323 D CB -0.578 40.260 40.800 0.063 0.000 0.939 323 D HN 0.228 nan 8.370 nan 0.000 0.481 324 Y N 2.338 122.668 120.300 0.050 0.000 2.751 324 Y HA 0.183 4.734 4.550 0.002 0.000 0.333 324 Y C 1.063 177.005 175.900 0.070 0.000 1.122 324 Y CA -1.132 57.038 58.100 0.118 0.000 1.367 324 Y CB -0.344 38.208 38.460 0.154 0.000 1.242 324 Y HN -0.239 nan 8.280 nan 0.000 0.505 325 K N 1.443 121.906 120.400 0.105 0.000 2.077 325 K HA -0.219 4.102 4.320 0.002 0.000 0.213 325 K C 1.519 178.049 176.600 -0.118 0.000 1.051 325 K CA 2.421 58.692 56.287 -0.027 0.000 0.929 325 K CB -0.097 32.382 32.500 -0.035 0.000 0.715 325 K HN 0.541 nan 8.250 nan 0.000 0.451 326 T N 0.690 115.124 114.554 -0.199 0.000 2.929 326 T HA -0.117 4.234 4.350 0.002 0.000 0.271 326 T C 1.959 176.464 174.700 -0.325 0.000 1.085 326 T CA 1.498 63.454 62.100 -0.240 0.000 1.125 326 T CB -0.238 68.513 68.868 -0.194 0.000 0.874 326 T HN 0.391 nan 8.240 nan 0.000 0.494 327 S N 0.921 116.326 115.700 -0.492 0.000 2.555 327 S HA 0.072 4.543 4.470 0.002 0.000 0.230 327 S C 1.904 176.416 174.600 -0.146 0.000 0.978 327 S CA 0.163 58.170 58.200 -0.321 0.000 0.934 327 S CB -0.785 62.233 63.200 -0.304 0.000 0.766 327 S HN 0.531 nan 8.310 nan 0.000 0.533 328 I N 1.509 122.008 120.570 -0.119 0.000 2.233 328 I HA -0.024 4.147 4.170 0.002 0.000 0.243 328 I C 2.855 178.940 176.117 -0.053 0.000 1.093 328 I CA 1.292 62.553 61.300 -0.065 0.000 1.380 328 I CB -0.456 37.514 38.000 -0.050 0.000 1.067 328 I HN 0.459 nan 8.210 nan 0.000 0.413 329 A N 0.314 123.098 122.820 -0.060 0.000 2.195 329 A HA 0.103 4.424 4.320 0.002 0.000 0.210 329 A C 1.750 179.309 177.584 -0.042 0.000 1.165 329 A CA 0.243 52.255 52.037 -0.043 0.000 0.806 329 A CB -0.163 18.815 19.000 -0.038 0.000 0.847 329 A HN 0.302 nan 8.150 nan 0.000 0.482 330 R N 0.671 121.136 120.500 -0.059 0.000 2.696 330 R HA 0.182 4.523 4.340 0.002 0.000 0.355 330 R C -0.609 175.668 176.300 -0.038 0.000 1.138 330 R CA 0.375 56.446 56.100 -0.049 0.000 1.059 330 R CB 0.331 30.594 30.300 -0.061 0.000 1.380 330 R HN 0.456 nan 8.270 nan 0.000 0.578 331 S N -0.185 115.496 115.700 -0.031 0.000 2.532 331 S HA 0.553 5.024 4.470 0.002 0.000 0.299 331 S C -2.671 171.923 174.600 -0.009 0.000 1.105 331 S CA -1.767 56.422 58.200 -0.017 0.000 1.018 331 S CB 2.283 65.472 63.200 -0.017 0.000 1.021 331 S HN -0.126 nan 8.310 nan 0.000 0.483 332 P HA 0.349 nan 4.420 nan 0.000 0.268 332 P C 0.501 177.802 177.300 0.002 0.000 1.204 332 P CA -0.561 62.540 63.100 0.001 0.000 0.768 332 P CB 0.519 32.221 31.700 0.004 0.000 0.842 333 R N 0.982 121.483 120.500 0.001 0.000 2.173 333 R HA 0.080 4.421 4.340 0.002 0.000 0.208 333 R C 0.691 176.995 176.300 0.005 0.000 1.035 333 R CA 0.772 56.874 56.100 0.003 0.000 1.004 333 R CB 0.024 30.324 30.300 0.001 0.000 0.917 333 R HN 0.591 nan 8.270 nan 0.000 0.462 334 Q N 0.108 119.911 119.800 0.005 0.000 2.256 334 Q HA 0.422 4.763 4.340 0.002 0.000 0.232 334 Q C -0.322 175.684 176.000 0.009 0.000 0.965 334 Q CA -0.323 55.484 55.803 0.007 0.000 0.908 334 Q CB 1.141 29.883 28.738 0.006 0.000 1.209 334 Q HN 0.059 nan 8.270 nan 0.000 0.489 335 A N 1.456 124.283 122.820 0.011 0.000 2.351 335 A HA 0.408 4.728 4.320 0.002 0.000 0.257 335 A C -0.066 177.525 177.584 0.013 0.000 1.087 335 A CA -0.476 51.570 52.037 0.014 0.000 0.798 335 A CB 0.165 19.174 19.000 0.015 0.000 1.033 335 A HN 0.649 nan 8.150 nan 0.000 0.488 336 L N 1.734 122.966 121.223 0.015 0.000 2.380 336 L HA 0.204 4.545 4.340 0.002 0.000 0.273 336 L C -0.309 176.571 176.870 0.016 0.000 1.138 336 L CA -0.497 54.352 54.840 0.014 0.000 0.832 336 L CB 0.847 42.915 42.059 0.015 0.000 1.124 336 L HN 0.401 nan 8.230 nan 0.000 0.454 337 V N 2.767 122.689 119.914 0.015 0.000 2.408 337 V HA 0.077 4.198 4.120 0.002 0.000 0.267 337 V C 0.503 176.608 176.094 0.018 0.000 1.047 337 V CA -0.231 62.079 62.300 0.016 0.000 0.937 337 V CB 1.107 32.938 31.823 0.014 0.000 0.999 337 V HN 0.779 nan 8.190 nan 0.000 0.472 338 S N 6.815 122.527 115.700 0.021 0.000 2.481 338 S HA 0.541 5.011 4.470 0.002 0.000 0.276 338 S C -0.088 174.527 174.600 0.025 0.000 1.247 338 S CA -0.269 57.946 58.200 0.025 0.000 1.053 338 S CB 0.071 63.288 63.200 0.027 0.000 0.925 338 S HN 0.662 nan 8.310 nan 0.000 0.491 339 I N 1.293 121.879 120.570 0.027 0.000 2.608 339 I HA 0.667 4.838 4.170 0.002 0.000 0.295 339 I C -2.362 173.776 176.117 0.035 0.000 1.049 339 I CA -2.540 58.777 61.300 0.028 0.000 1.063 339 I CB 1.370 39.385 38.000 0.025 0.000 1.248 339 I HN 0.321 nan 8.210 nan 0.000 0.424 340 P HA 0.182 nan 4.420 nan 0.000 0.272 340 P C -1.091 176.237 177.300 0.047 0.000 1.223 340 P CA -0.242 62.883 63.100 0.042 0.000 0.784 340 P CB 0.739 32.462 31.700 0.038 0.000 0.923 341 Q N 0.585 120.420 119.800 0.059 0.000 2.313 341 Q HA 0.334 4.675 4.340 0.002 0.000 0.266 341 Q C 0.538 176.574 176.000 0.059 0.000 0.989 341 Q CA 0.005 55.852 55.803 0.072 0.000 0.890 341 Q CB 0.727 29.528 28.738 0.106 0.000 1.200 341 Q HN 0.626 nan 8.270 nan 0.000 0.396 342 S N 1.198 116.933 115.700 0.058 0.000 2.851 342 S HA 0.393 4.864 4.470 0.002 0.000 0.317 342 S C 0.648 175.280 174.600 0.053 0.000 1.144 342 S CA -0.893 57.334 58.200 0.046 0.000 0.862 342 S CB 0.375 63.595 63.200 0.034 0.000 1.259 342 S HN 0.729 nan 8.310 nan 0.000 0.564 343 I N 1.176 121.770 120.570 0.040 0.000 2.567 343 I HA -0.127 4.044 4.170 0.002 0.000 0.257 343 I C 1.889 178.030 176.117 0.039 0.000 1.184 343 I CA 1.200 62.524 61.300 0.040 0.000 1.451 343 I CB -0.259 37.757 38.000 0.026 0.000 1.089 343 I HN 0.705 nan 8.210 nan 0.000 0.441 344 S N 0.407 116.127 115.700 0.033 0.000 2.406 344 S HA -0.133 4.338 4.470 0.002 0.000 0.228 344 S C 1.621 176.237 174.600 0.026 0.000 1.020 344 S CA 1.254 59.468 58.200 0.025 0.000 0.965 344 S CB -0.063 63.149 63.200 0.020 0.000 0.798 344 S HN 0.505 nan 8.310 nan 0.000 0.488 345 E N 0.340 120.564 120.200 0.041 0.000 2.251 345 E HA 0.024 4.375 4.350 0.002 0.000 0.194 345 E C 2.149 178.786 176.600 0.061 0.000 0.964 345 E CA 1.019 57.442 56.400 0.038 0.000 0.868 345 E CB -0.160 29.570 29.700 0.049 0.000 0.828 345 E HN 0.586 nan 8.360 nan 0.000 0.481 346 T N -1.568 113.067 114.554 0.136 0.000 3.081 346 T HA 0.025 4.376 4.350 0.002 0.000 0.255 346 T C 1.027 175.867 174.700 0.234 0.000 1.113 346 T CA 0.437 62.714 62.100 0.295 0.000 1.082 346 T CB -0.406 68.638 68.868 0.294 0.000 0.939 346 T HN 0.133 nan 8.240 nan 0.000 0.506 347 T N -1.170 113.445 114.554 0.102 0.000 2.945 347 T HA 0.754 5.104 4.350 0.002 0.000 0.286 347 T C 0.035 174.743 174.700 0.014 0.000 1.025 347 T CA -0.490 61.648 62.100 0.064 0.000 1.039 347 T CB 1.859 70.750 68.868 0.039 0.000 1.068 347 T HN 0.478 nan 8.240 nan 0.000 0.497 348 G N 1.019 109.819 108.800 -0.001 0.000 2.660 348 G HA2 0.676 4.637 3.960 0.002 0.000 0.290 348 G HA3 0.676 4.637 3.960 0.002 0.000 0.290 348 G C -3.037 171.821 174.900 -0.070 0.000 1.432 348 G CA -1.287 43.796 45.100 -0.027 0.000 0.807 348 G HN 0.788 nan 8.290 nan 0.000 0.485 349 P HA 0.198 nan 4.420 nan 0.000 0.272 349 P C -1.032 176.015 177.300 -0.422 0.000 1.223 349 P CA -0.418 62.472 63.100 -0.350 0.000 0.784 349 P CB 1.237 32.612 31.700 -0.542 0.000 0.923 350 N N 1.717 120.133 118.700 -0.473 0.000 2.442 350 N HA 0.194 4.935 4.740 0.002 0.000 0.274 350 N C -0.885 174.395 175.510 -0.383 0.000 1.002 350 N CA -0.434 52.442 53.050 -0.290 0.000 0.910 350 N CB 0.652 39.058 38.487 -0.136 0.000 1.244 350 N HN 0.179 nan 8.380 nan 0.000 0.492 351 F N 1.846 121.818 119.950 0.036 0.000 2.898 351 F HA 0.238 4.766 4.527 0.001 0.000 0.290 351 F C 1.871 177.712 175.800 0.068 0.000 1.195 351 F CA -0.359 57.674 58.000 0.056 0.000 1.387 351 F CB 0.391 39.474 39.000 0.138 0.000 0.976 351 F HN 0.409 nan 8.300 nan 0.000 0.510 352 S N -1.078 114.642 115.700 0.032 0.000 2.406 352 S HA -0.157 4.314 4.470 0.002 0.000 0.228 352 S C 1.237 175.776 174.600 -0.102 0.000 1.020 352 S CA 1.067 59.227 58.200 -0.066 0.000 0.965 352 S CB -0.382 62.636 63.200 -0.303 0.000 0.798 352 S HN 0.589 nan 8.310 nan 0.000 0.488 353 H N -0.323 118.795 119.070 0.079 0.000 2.517 353 H HA 0.347 4.904 4.556 0.002 0.000 0.282 353 H C -0.232 175.068 175.328 -0.048 0.000 1.023 353 H CA -0.528 55.533 56.048 0.022 0.000 1.169 353 H CB 0.143 29.907 29.762 0.004 0.000 1.454 353 H HN 0.135 nan 8.280 nan 0.000 0.556 354 L N 1.453 122.638 121.223 -0.063 0.000 2.331 354 L HA 0.306 4.647 4.340 0.002 0.000 0.278 354 L C 0.879 177.413 176.870 -0.560 0.000 1.106 354 L CA -0.221 54.430 54.840 -0.315 0.000 0.824 354 L CB 0.850 42.649 42.059 -0.434 0.000 1.142 354 L HN 0.157 nan 8.230 nan 0.000 0.443 355 G N 5.142 113.738 108.800 -0.340 0.000 2.741 355 G HA2 0.236 4.197 3.960 0.002 0.000 0.301 355 G HA3 0.236 4.197 3.960 0.002 0.000 0.301 355 G C -0.473 174.300 174.900 -0.212 0.000 0.834 355 G CA -0.357 44.619 45.100 -0.207 0.000 1.683 355 G HN 0.421 nan 8.290 nan 0.000 0.506 356 F N 1.519 121.505 119.950 0.060 0.000 2.443 356 F HA 0.436 4.964 4.527 0.002 0.000 0.353 356 F C 1.338 177.170 175.800 0.054 0.000 1.101 356 F CA -0.319 57.718 58.000 0.061 0.000 1.226 356 F CB 1.060 40.101 39.000 0.068 0.000 1.140 356 F HN 0.434 nan 8.300 nan 0.000 0.557 357 G N 0.777 109.722 108.800 0.242 0.000 2.572 357 G HA2 0.397 4.358 3.960 0.002 0.000 0.261 357 G HA3 0.397 4.358 3.960 0.002 0.000 0.261 357 G C 0.748 175.732 174.900 0.140 0.000 1.197 357 G CA -0.216 44.967 45.100 0.138 0.000 0.870 357 G HN 0.913 nan 8.290 nan 0.000 0.548 358 A N -0.018 122.810 122.820 0.014 0.000 2.019 358 A HA -0.046 4.275 4.320 0.002 0.000 0.219 358 A C 1.592 179.176 177.584 0.001 0.000 1.164 358 A CA 1.298 53.304 52.037 -0.052 0.000 0.644 358 A CB -0.283 18.572 19.000 -0.242 0.000 0.805 358 A HN 0.619 nan 8.150 nan 0.000 0.449 359 H N -0.909 118.224 119.070 0.106 0.000 2.528 359 H HA 0.145 4.702 4.556 0.002 0.000 0.282 359 H C 0.370 175.719 175.328 0.035 0.000 1.097 359 H CA -0.239 55.817 56.048 0.013 0.000 1.121 359 H CB 0.070 29.836 29.762 0.006 0.000 1.590 359 H HN 0.386 nan 8.280 nan 0.000 0.553 360 D N 0.201 120.760 120.400 0.264 0.000 2.221 360 D HA -0.142 4.499 4.640 0.002 0.000 0.204 360 D C 1.770 178.258 176.300 0.313 0.000 0.982 360 D CA 1.280 55.443 54.000 0.271 0.000 0.857 360 D CB 0.013 41.002 40.800 0.314 0.000 0.934 360 D HN 0.756 nan 8.370 nan 0.000 0.475 361 H N -2.652 116.550 119.070 0.219 0.000 2.622 361 H HA 0.236 4.793 4.556 0.001 0.000 0.269 361 H C -0.017 175.510 175.328 0.332 0.000 0.977 361 H CA -0.291 55.936 56.048 0.299 0.000 1.179 361 H CB 0.347 30.115 29.762 0.011 0.000 1.458 361 H HN -0.199 nan 8.280 nan 0.000 0.531 362 D N 1.235 121.508 120.400 -0.212 0.000 2.467 362 D HA 0.081 4.722 4.640 0.002 0.000 0.220 362 D C 0.350 176.656 176.300 0.009 0.000 1.103 362 D CA -0.411 53.503 54.000 -0.143 0.000 0.886 362 D CB 1.092 41.711 40.800 -0.302 0.000 1.025 362 D HN 0.240 nan 8.370 nan 0.000 0.514 363 L N 3.499 124.783 121.223 0.103 0.000 2.552 363 L HA -0.016 4.324 4.340 0.002 0.000 0.227 363 L C 1.992 178.971 176.870 0.182 0.000 1.146 363 L CA 0.463 55.370 54.840 0.111 0.000 0.858 363 L CB -0.103 42.050 42.059 0.157 0.000 0.969 363 L HN 0.404 nan 8.230 nan 0.000 0.451 364 L N -1.419 119.887 121.223 0.137 0.000 2.492 364 L HA 0.035 4.376 4.340 0.002 0.000 0.223 364 L C 1.570 178.469 176.870 0.048 0.000 1.132 364 L CA 1.425 56.337 54.840 0.122 0.000 0.850 364 L CB -0.057 42.042 42.059 0.066 0.000 0.966 364 L HN 0.202 nan 8.230 nan 0.000 0.454 365 L N -1.496 119.711 121.223 -0.027 0.000 3.128 365 L HA 0.157 4.498 4.340 0.002 0.000 0.277 365 L C 1.334 178.186 176.870 -0.031 0.000 1.171 365 L CA 0.043 54.813 54.840 -0.116 0.000 1.008 365 L CB -0.004 41.789 42.059 -0.442 0.000 1.442 365 L HN 0.229 nan 8.230 nan 0.000 0.584 366 N N -0.066 118.661 118.700 0.044 0.000 2.515 366 N HA -0.130 4.611 4.740 0.002 0.000 0.185 366 N C 1.206 176.798 175.510 0.137 0.000 1.109 366 N CA 0.789 53.903 53.050 0.106 0.000 0.903 366 N CB -0.064 38.490 38.487 0.112 0.000 0.969 366 N HN 0.267 nan 8.380 nan 0.000 0.450 367 F N 0.995 120.926 119.950 -0.032 0.000 2.479 367 F HA 0.324 4.852 4.527 0.002 0.000 0.280 367 F C 0.378 176.175 175.800 -0.004 0.000 0.982 367 F CA -0.145 57.832 58.000 -0.037 0.000 1.276 367 F CB -0.161 38.794 39.000 -0.075 0.000 1.137 367 F HN -0.004 nan 8.300 nan 0.000 0.660 368 N N 2.231 120.995 118.700 0.108 0.000 2.692 368 N HA -0.270 4.471 4.740 0.002 0.000 0.293 368 N C -0.903 174.564 175.510 -0.072 0.000 1.484 368 N CA 0.859 53.927 53.050 0.030 0.000 1.129 368 N CB -0.430 38.065 38.487 0.013 0.000 1.004 368 N HN 0.544 nan 8.380 nan 0.000 0.509 369 N N 2.245 120.945 118.700 0.000 0.000 2.610 369 N HA 0.185 4.926 4.740 0.002 0.000 0.307 369 N C 0.398 175.915 175.510 0.012 0.000 1.813 369 N CA 0.462 53.497 53.050 -0.025 0.000 0.901 369 N CB 0.489 38.976 38.487 -0.001 0.000 1.354 369 N HN 0.806 nan 8.380 nan 0.000 0.491 370 G N 0.271 109.077 108.800 0.010 0.000 2.248 370 G HA2 -0.097 3.864 3.960 0.002 0.000 0.252 370 G HA3 -0.097 3.864 3.960 0.002 0.000 0.252 370 G C 0.186 175.102 174.900 0.027 0.000 1.085 370 G CA -0.081 45.028 45.100 0.015 0.000 0.845 370 G HN 0.707 nan 8.290 nan 0.000 0.494 371 G N -1.793 107.029 108.800 0.038 0.000 2.320 371 G HA2 0.611 4.572 3.960 0.002 0.000 0.296 371 G HA3 0.611 4.572 3.960 0.002 0.000 0.296 371 G C -1.727 173.205 174.900 0.054 0.000 1.306 371 G CA -0.616 44.509 45.100 0.041 0.000 0.836 371 G HN 0.905 nan 8.290 nan 0.000 0.517 372 L N 1.180 122.430 121.223 0.045 0.000 2.325 372 L HA 0.649 4.990 4.340 0.002 0.000 0.278 372 L C -1.995 174.906 176.870 0.050 0.000 1.023 372 L CA -1.793 53.075 54.840 0.047 0.000 0.811 372 L CB 1.560 43.633 42.059 0.024 0.000 1.249 372 L HN 0.293 nan 8.230 nan 0.000 0.431 373 P HA 0.241 nan 4.420 nan 0.000 0.271 373 P C -0.698 176.571 177.300 -0.052 0.000 1.218 373 P CA -0.075 63.038 63.100 0.023 0.000 0.780 373 P CB 0.458 32.173 31.700 0.026 0.000 0.901 374 I N 2.018 122.539 120.570 -0.081 0.000 2.352 374 I HA 0.574 4.745 4.170 0.002 0.000 0.290 374 I C 1.004 177.031 176.117 -0.150 0.000 1.036 374 I CA 0.605 61.852 61.300 -0.089 0.000 1.336 374 I CB 0.353 38.315 38.000 -0.064 0.000 1.407 374 I HN 0.534 nan 8.210 nan 0.000 0.497 375 G N 4.672 113.394 108.800 -0.131 0.000 2.352 375 G HA2 0.045 4.006 3.960 0.002 0.000 0.302 375 G HA3 0.045 4.006 3.960 0.002 0.000 0.302 375 G C -1.417 173.409 174.900 -0.123 0.000 1.370 375 G CA -0.997 44.008 45.100 -0.158 0.000 0.918 375 G HN 0.542 nan 8.290 nan 0.000 0.610 376 E N 0.953 121.078 120.200 -0.126 0.000 2.159 376 E HA 0.253 4.604 4.350 0.002 0.000 0.272 376 E C 0.296 176.859 176.600 -0.062 0.000 1.138 376 E CA -0.093 56.256 56.400 -0.085 0.000 0.915 376 E CB 0.577 30.220 29.700 -0.095 0.000 1.028 376 E HN 0.350 nan 8.360 nan 0.000 0.423 377 R N 3.422 123.905 120.500 -0.028 0.000 2.446 377 R HA 0.182 4.523 4.340 0.002 0.000 0.314 377 R C 0.261 176.592 176.300 0.052 0.000 1.003 377 R CA 0.276 56.381 56.100 0.007 0.000 1.018 377 R CB -0.301 30.007 30.300 0.013 0.000 0.945 377 R HN 0.521 nan 8.270 nan 0.000 0.419 378 I N -0.856 119.770 120.570 0.094 0.000 3.074 378 I HA 0.576 4.747 4.170 0.002 0.000 0.310 378 I C -0.661 175.581 176.117 0.209 0.000 1.153 378 I CA -1.323 60.082 61.300 0.176 0.000 0.993 378 I CB 2.042 40.205 38.000 0.271 0.000 1.237 378 I HN 0.345 nan 8.210 nan 0.000 0.443 379 I N 3.549 124.262 120.570 0.238 0.000 2.433 379 I HA 0.434 4.605 4.170 0.002 0.000 0.292 379 I C -0.839 175.472 176.117 0.323 0.000 1.001 379 I CA -1.046 60.400 61.300 0.243 0.000 1.119 379 I CB 2.109 40.206 38.000 0.161 0.000 1.289 379 I HN 0.306 nan 8.210 nan 0.000 0.438 380 V N 6.046 126.197 119.914 0.396 0.000 2.293 380 V HA 0.681 4.802 4.120 0.002 0.000 0.275 380 V C 0.262 176.589 176.094 0.388 0.000 1.021 380 V CA -0.341 62.242 62.300 0.473 0.000 0.815 380 V CB 0.827 33.018 31.823 0.613 0.000 1.025 380 V HN 0.817 nan 8.190 nan 0.000 0.448 381 A N 3.563 126.481 122.820 0.163 0.000 2.386 381 A HA 1.085 5.405 4.320 0.002 0.000 0.308 381 A C 0.191 177.613 177.584 -0.270 0.000 1.128 381 A CA -0.072 51.867 52.037 -0.163 0.000 0.789 381 A CB 2.136 21.094 19.000 -0.071 0.000 1.325 381 A HN 1.318 nan 8.150 nan 0.000 0.437 382 G N -0.348 108.098 108.800 -0.591 0.000 2.321 382 G HA2 0.512 4.473 3.960 0.002 0.000 0.296 382 G HA3 0.512 4.473 3.960 0.002 0.000 0.296 382 G C -1.531 173.225 174.900 -0.240 0.000 1.287 382 G CA -0.766 44.169 45.100 -0.276 0.000 0.846 382 G HN 0.769 nan 8.290 nan 0.000 0.508 383 R N -1.025 119.393 120.500 -0.137 0.000 2.803 383 R HA 0.706 5.046 4.340 0.002 0.000 0.276 383 R C -1.290 174.968 176.300 -0.071 0.000 0.978 383 R CA -0.656 55.273 56.100 -0.284 0.000 0.939 383 R CB 2.301 32.251 30.300 -0.583 0.000 1.179 383 R HN 0.368 nan 8.270 nan 0.000 0.472 384 V N 4.968 124.848 119.914 -0.057 0.000 2.326 384 V HA 0.328 4.448 4.120 0.002 0.000 0.281 384 V C -0.031 176.029 176.094 -0.056 0.000 1.015 384 V CA -0.567 61.719 62.300 -0.024 0.000 0.823 384 V CB 1.135 32.980 31.823 0.036 0.000 1.009 384 V HN 0.580 nan 8.190 nan 0.000 0.436 385 V N 1.524 121.402 119.914 -0.060 0.000 3.158 385 V HA 0.863 4.984 4.120 0.002 0.000 0.315 385 V C -0.434 175.659 176.094 -0.002 0.000 1.148 385 V CA -0.784 61.494 62.300 -0.036 0.000 1.042 385 V CB 2.242 34.033 31.823 -0.053 0.000 1.101 385 V HN 0.729 nan 8.190 nan 0.000 0.448 386 D N -0.046 120.374 120.400 0.034 0.000 2.549 386 D HA 0.269 4.910 4.640 0.002 0.000 0.270 386 D C 0.733 177.038 176.300 0.008 0.000 1.181 386 D CA -0.463 53.573 54.000 0.059 0.000 1.070 386 D CB 1.009 41.895 40.800 0.144 0.000 1.154 386 D HN 0.593 nan 8.370 nan 0.000 0.602 387 Q N -1.441 118.329 119.800 -0.050 0.000 2.364 387 Q HA -0.104 4.237 4.340 0.002 0.000 0.207 387 Q C 1.111 176.957 176.000 -0.256 0.000 0.970 387 Q CA 1.050 56.735 55.803 -0.197 0.000 0.888 387 Q CB -0.234 28.318 28.738 -0.309 0.000 0.951 387 Q HN 0.528 nan 8.270 nan 0.000 0.469 388 Y N -1.022 119.267 120.300 -0.019 0.000 2.511 388 Y HA 0.122 4.673 4.550 0.002 0.000 0.279 388 Y C 1.627 177.514 175.900 -0.022 0.000 1.157 388 Y CA 0.429 58.516 58.100 -0.021 0.000 1.300 388 Y CB 0.768 39.216 38.460 -0.020 0.000 1.052 388 Y HN 0.215 nan 8.280 nan 0.000 0.529 389 G N 0.509 109.364 108.800 0.092 0.000 2.175 389 G HA2 -0.299 3.662 3.960 0.002 0.000 0.244 389 G HA3 -0.299 3.662 3.960 0.002 0.000 0.244 389 G C 0.267 175.192 174.900 0.042 0.000 0.982 389 G CA -0.102 45.024 45.100 0.043 0.000 0.641 389 G HN 0.290 nan 8.290 nan 0.000 0.527 390 K N 1.427 121.872 120.400 0.076 0.000 2.339 390 K HA 0.431 4.752 4.320 0.002 0.000 0.286 390 K C -2.259 174.358 176.600 0.028 0.000 1.050 390 K CA -1.659 54.658 56.287 0.050 0.000 0.956 390 K CB 0.756 33.292 32.500 0.061 0.000 0.990 390 K HN 0.036 nan 8.250 nan 0.000 0.475 391 P HA -0.046 nan 4.420 nan 0.000 0.269 391 P C -1.136 176.170 177.300 0.010 0.000 1.209 391 P CA -0.286 62.803 63.100 -0.019 0.000 0.776 391 P CB 0.697 32.381 31.700 -0.026 0.000 0.876 392 V N 5.357 125.277 119.914 0.009 0.000 2.259 392 V HA 0.264 4.385 4.120 0.002 0.000 0.267 392 V C -1.805 174.313 176.094 0.039 0.000 1.051 392 V CA -1.691 60.632 62.300 0.039 0.000 0.830 392 V CB 0.711 32.565 31.823 0.052 0.000 1.080 392 V HN 0.570 nan 8.190 nan 0.000 0.467 393 P HA 0.268 nan 4.420 nan 0.000 0.279 393 P C -0.124 177.210 177.300 0.057 0.000 1.252 393 P CA -0.337 62.790 63.100 0.045 0.000 0.811 393 P CB 0.498 32.221 31.700 0.039 0.000 1.035 394 N N -2.429 116.305 118.700 0.057 0.000 2.714 394 N HA -0.161 4.580 4.740 0.002 0.000 0.252 394 N C -0.279 175.297 175.510 0.111 0.000 1.014 394 N CA 0.951 54.043 53.050 0.071 0.000 0.735 394 N CB -1.716 36.803 38.487 0.055 0.000 0.924 394 N HN 0.455 nan 8.380 nan 0.000 0.540 395 T N 0.100 114.720 114.554 0.110 0.000 2.895 395 T HA 0.558 4.909 4.350 0.002 0.000 0.283 395 T C -0.460 174.326 174.700 0.142 0.000 1.014 395 T CA -0.751 61.437 62.100 0.146 0.000 1.037 395 T CB 1.001 69.936 68.868 0.112 0.000 1.006 395 T HN 0.211 nan 8.240 nan 0.000 0.468 396 L N 5.552 126.884 121.223 0.182 0.000 2.290 396 L HA 0.585 4.926 4.340 0.002 0.000 0.284 396 L C -0.972 175.932 176.870 0.056 0.000 1.078 396 L CA 0.013 54.903 54.840 0.083 0.000 0.815 396 L CB 0.758 42.756 42.059 -0.102 0.000 1.162 396 L HN 0.376 nan 8.230 nan 0.000 0.435 397 V N 5.431 125.383 119.914 0.064 0.000 2.378 397 V HA 0.469 4.590 4.120 0.002 0.000 0.288 397 V C -0.254 175.934 176.094 0.156 0.000 1.016 397 V CA -0.662 61.699 62.300 0.100 0.000 0.840 397 V CB 1.416 33.267 31.823 0.048 0.000 0.994 397 V HN 0.766 nan 8.190 nan 0.000 0.431 398 E N 4.818 125.060 120.200 0.069 0.000 2.227 398 E HA 0.821 5.172 4.350 0.002 0.000 0.268 398 E C -0.758 175.735 176.600 -0.179 0.000 0.907 398 E CA -0.850 55.566 56.400 0.026 0.000 0.786 398 E CB 2.387 32.133 29.700 0.076 0.000 1.191 398 E HN 0.716 nan 8.360 nan 0.000 0.411 399 M N 0.589 120.003 119.600 -0.310 0.000 2.484 399 M HA 0.705 5.186 4.480 0.002 0.000 0.289 399 M C -1.928 174.322 176.300 -0.083 0.000 1.206 399 M CA -0.703 54.271 55.300 -0.543 0.000 0.892 399 M CB 1.100 32.833 32.600 -1.445 0.000 1.712 399 M HN 0.559 nan 8.290 nan 0.000 0.462 400 W N 1.167 122.306 121.300 -0.270 0.000 3.083 400 W HA 0.879 5.541 4.660 0.002 0.000 0.333 400 W C -1.570 174.957 176.519 0.013 0.000 1.217 400 W CA -0.448 56.820 57.345 -0.128 0.000 1.170 400 W CB 0.959 30.362 29.460 -0.096 0.000 1.437 400 W HN 1.185 nan 8.180 nan 0.000 0.557 401 Q N 1.382 121.291 119.800 0.182 0.000 2.832 401 Q HA 0.795 5.136 4.340 0.002 0.000 0.322 401 Q C -1.504 174.513 176.000 0.029 0.000 0.842 401 Q CA -1.239 54.617 55.803 0.087 0.000 0.780 401 Q CB 1.415 30.165 28.738 0.021 0.000 1.411 401 Q HN 0.928 nan 8.270 nan 0.000 0.490 402 A N 0.811 123.492 122.820 -0.232 0.000 2.248 402 A HA 0.660 4.981 4.320 0.002 0.000 0.316 402 A C -0.344 177.182 177.584 -0.097 0.000 1.101 402 A CA -0.207 51.547 52.037 -0.470 0.000 0.875 402 A CB 0.325 18.809 19.000 -0.859 0.000 1.207 402 A HN 0.811 nan 8.150 nan 0.000 0.504 403 N N -0.374 118.271 118.700 -0.092 0.000 2.374 403 N HA 0.360 5.101 4.740 0.002 0.000 0.284 403 N C 0.933 176.304 175.510 -0.232 0.000 1.280 403 N CA 0.265 53.198 53.050 -0.195 0.000 0.963 403 N CB -0.096 38.325 38.487 -0.109 0.000 1.141 403 N HN 0.619 nan 8.380 nan 0.000 0.565 404 A N -1.562 121.091 122.820 -0.280 0.000 2.070 404 A HA 0.071 4.392 4.320 0.002 0.000 0.220 404 A C 1.824 179.357 177.584 -0.085 0.000 1.159 404 A CA 1.558 53.478 52.037 -0.196 0.000 0.656 404 A CB -1.417 17.463 19.000 -0.199 0.000 0.800 404 A HN 0.809 nan 8.150 nan 0.000 0.453 405 G N -2.339 106.434 108.800 -0.045 0.000 3.042 405 G HA2 0.375 4.336 3.960 0.002 0.000 0.212 405 G HA3 0.375 4.336 3.960 0.002 0.000 0.212 405 G C 1.085 176.098 174.900 0.188 0.000 1.166 405 G CA 0.481 45.611 45.100 0.050 0.000 0.767 405 G HN 1.587 nan 8.290 nan 0.000 0.546 406 G N -0.508 108.362 108.800 0.116 0.000 2.141 406 G HA2 -0.243 3.718 3.960 0.002 0.000 0.231 406 G HA3 -0.243 3.718 3.960 0.002 0.000 0.231 406 G C 0.337 175.295 174.900 0.096 0.000 0.984 406 G CA 0.250 45.461 45.100 0.186 0.000 0.660 406 G HN 0.704 nan 8.290 nan 0.000 0.525 407 R N 0.608 121.137 120.500 0.048 0.000 2.312 407 R HA 0.669 5.010 4.340 0.002 0.000 0.311 407 R C 0.085 176.326 176.300 -0.099 0.000 1.004 407 R CA -0.631 55.504 56.100 0.057 0.000 0.902 407 R CB 0.312 30.654 30.300 0.070 0.000 1.073 407 R HN 0.423 nan 8.270 nan 0.000 0.457 408 H N 1.527 120.575 119.070 -0.036 0.000 2.496 408 H HA 0.388 4.944 4.556 0.001 0.000 0.342 408 H C -0.305 175.028 175.328 0.009 0.000 1.170 408 H CA -0.699 55.337 56.048 -0.021 0.000 1.274 408 H CB 1.101 30.831 29.762 -0.054 0.000 1.538 408 H HN 0.372 nan 8.280 nan 0.000 0.542 409 R N 2.460 123.030 120.500 0.116 0.000 2.870 409 R HA 0.151 4.492 4.340 0.002 0.000 0.254 409 R C -1.062 175.286 176.300 0.081 0.000 1.392 409 R CA -0.115 56.002 56.100 0.029 0.000 1.322 409 R CB -0.504 29.725 30.300 -0.119 0.000 1.205 409 R HN 0.642 nan 8.270 nan 0.000 0.597 410 H N 1.192 120.266 119.070 0.007 0.000 3.046 410 H HA 0.162 4.719 4.556 0.002 0.000 0.361 410 H C -0.210 175.113 175.328 -0.007 0.000 1.235 410 H CA -0.620 55.418 56.048 -0.017 0.000 1.146 410 H CB 1.819 31.556 29.762 -0.042 0.000 1.859 410 H HN 0.198 nan 8.280 nan 0.000 0.548 411 K N 1.347 121.819 120.400 0.120 0.000 2.211 411 K HA 0.023 4.344 4.320 0.002 0.000 0.203 411 K C 1.293 177.999 176.600 0.178 0.000 1.050 411 K CA 1.245 57.602 56.287 0.117 0.000 0.945 411 K CB 0.117 32.634 32.500 0.028 0.000 0.732 411 K HN 0.510 nan 8.250 nan 0.000 0.451 412 N N 0.522 119.411 118.700 0.315 0.000 2.467 412 N HA -0.078 4.663 4.740 0.002 0.000 0.184 412 N C -0.240 175.290 175.510 0.034 0.000 1.106 412 N CA -0.002 53.113 53.050 0.109 0.000 0.892 412 N CB 0.231 38.728 38.487 0.017 0.000 0.969 412 N HN 0.065 nan 8.380 nan 0.000 0.454 413 D N 1.188 121.621 120.400 0.056 0.000 2.393 413 D HA 0.082 4.723 4.640 0.002 0.000 0.232 413 D C 0.336 176.696 176.300 0.099 0.000 1.192 413 D CA -0.159 53.874 54.000 0.054 0.000 0.882 413 D CB 0.448 41.294 40.800 0.076 0.000 1.038 413 D HN -0.042 nan 8.370 nan 0.000 0.499 414 R N 2.876 123.439 120.500 0.104 0.000 2.359 414 R HA 0.008 4.349 4.340 0.002 0.000 0.231 414 R C 0.100 176.495 176.300 0.157 0.000 0.913 414 R CA -0.531 55.633 56.100 0.106 0.000 1.075 414 R CB -0.939 29.410 30.300 0.081 0.000 1.087 414 R HN 0.433 nan 8.270 nan 0.000 0.515 415 Y N 2.450 122.774 120.300 0.040 0.000 2.610 415 Y HA -0.093 4.458 4.550 0.002 0.000 0.332 415 Y C 1.613 177.542 175.900 0.048 0.000 1.201 415 Y CA -0.616 57.513 58.100 0.049 0.000 1.465 415 Y CB 0.639 39.138 38.460 0.066 0.000 1.283 415 Y HN 0.046 nan 8.280 nan 0.000 0.563 416 L N 3.125 124.156 121.223 -0.319 0.000 2.450 416 L HA 0.189 4.530 4.340 0.002 0.000 0.224 416 L C 1.067 177.672 176.870 -0.441 0.000 1.149 416 L CA 0.684 55.326 54.840 -0.330 0.000 0.816 416 L CB -0.971 40.985 42.059 -0.171 0.000 0.932 416 L HN 0.601 nan 8.230 nan 0.000 0.449 417 A N 2.194 124.539 122.820 -0.792 0.000 2.454 417 A HA 0.457 4.778 4.320 0.002 0.000 0.260 417 A C -1.882 175.582 177.584 -0.200 0.000 1.106 417 A CA -1.208 50.572 52.037 -0.429 0.000 0.780 417 A CB -0.485 18.290 19.000 -0.374 0.000 1.044 417 A HN 0.175 nan 8.150 nan 0.000 0.498 418 P HA 0.146 nan 4.420 nan 0.000 0.271 418 P C -0.465 176.815 177.300 -0.033 0.000 1.233 418 P CA -0.101 62.964 63.100 -0.059 0.000 0.789 418 P CB 0.610 32.284 31.700 -0.042 0.000 0.951 419 L N 1.008 122.224 121.223 -0.011 0.000 2.375 419 L HA 0.245 4.586 4.340 0.002 0.000 0.271 419 L C 0.964 177.840 176.870 0.010 0.000 1.107 419 L CA -0.263 54.578 54.840 0.002 0.000 0.806 419 L CB 0.405 42.469 42.059 0.009 0.000 1.146 419 L HN 0.355 nan 8.230 nan 0.000 0.447 420 D N 4.268 124.681 120.400 0.021 0.000 2.359 420 D HA 0.164 4.805 4.640 0.002 0.000 0.230 420 D C -1.591 174.756 176.300 0.079 0.000 1.118 420 D CA -1.874 52.151 54.000 0.042 0.000 0.844 420 D CB 1.723 42.543 40.800 0.034 0.000 1.059 420 D HN 0.240 nan 8.370 nan 0.000 0.493 421 P HA -0.097 nan 4.420 nan 0.000 0.226 421 P C 0.013 177.503 177.300 0.317 0.000 1.146 421 P CA 0.821 64.033 63.100 0.186 0.000 0.773 421 P CB 0.359 32.136 31.700 0.129 0.000 0.772 422 N N -1.959 116.899 118.700 0.264 0.000 2.203 422 N HA 0.180 4.921 4.740 0.002 0.000 0.207 422 N C -0.539 175.205 175.510 0.391 0.000 1.130 422 N CA -0.260 52.995 53.050 0.340 0.000 0.861 422 N CB 0.121 38.727 38.487 0.199 0.000 1.005 422 N HN 0.089 nan 8.380 nan 0.000 0.507 423 F N -0.626 119.306 119.950 -0.029 0.000 2.529 423 F HA 0.576 5.104 4.527 0.001 0.000 0.320 423 F C 0.978 176.341 175.800 -0.728 0.000 1.118 423 F CA -0.853 57.011 58.000 -0.226 0.000 0.915 423 F CB 1.589 40.501 39.000 -0.147 0.000 1.161 423 F HN -0.077 nan 8.300 nan 0.000 0.445 424 G N 1.595 109.634 108.800 -1.268 0.000 2.692 424 G HA2 0.380 4.340 3.960 0.002 0.000 0.209 424 G HA3 0.380 4.340 3.960 0.002 0.000 0.209 424 G C 0.892 175.259 174.900 -0.888 0.000 1.166 424 G CA 0.241 44.659 45.100 -1.137 0.000 0.844 424 G HN 1.610 nan 8.290 nan 0.000 0.596 425 G N -1.276 106.862 108.800 -1.104 0.000 2.141 425 G HA2 0.002 3.963 3.960 0.002 0.000 0.164 425 G HA3 0.002 3.963 3.960 0.002 0.000 0.164 425 G C -0.207 174.552 174.900 -0.235 0.000 1.009 425 G CA -0.018 44.686 45.100 -0.660 0.000 0.677 425 G HN 1.067 nan 8.290 nan 0.000 0.508 426 V N -0.490 119.294 119.914 -0.217 0.000 2.680 426 V HA 1.002 5.123 4.120 0.002 0.000 0.309 426 V C 0.587 176.649 176.094 -0.053 0.000 1.052 426 V CA -0.155 62.099 62.300 -0.076 0.000 0.908 426 V CB 1.859 33.651 31.823 -0.052 0.000 1.001 426 V HN 1.268 nan 8.190 nan 0.000 0.431 427 G N 2.959 111.734 108.800 -0.042 0.000 2.720 427 G HA2 0.820 4.781 3.960 0.002 0.000 0.295 427 G HA3 0.820 4.781 3.960 0.002 0.000 0.295 427 G C -1.303 173.680 174.900 0.138 0.000 1.437 427 G CA -0.882 44.248 45.100 0.049 0.000 0.886 427 G HN 0.954 nan 8.290 nan 0.000 0.509 431 T N -0.234 114.315 114.554 -0.009 0.000 2.926 431 T HA 0.457 4.807 4.350 0.002 0.000 0.307 431 T C 0.160 174.879 174.700 0.031 0.000 1.059 431 T CA -0.021 62.106 62.100 0.046 0.000 1.122 431 T CB 0.534 69.456 68.868 0.090 0.000 0.972 431 T HN 0.673 nan 8.240 nan 0.000 0.545 432 D N 1.441 121.872 120.400 0.053 0.000 2.398 432 D HA 0.198 4.839 4.640 0.002 0.000 0.264 432 D C 1.359 177.697 176.300 0.063 0.000 1.263 432 D CA -0.667 53.363 54.000 0.050 0.000 1.037 432 D CB -0.198 40.634 40.800 0.054 0.000 1.101 432 D HN 0.374 nan 8.370 nan 0.000 0.551 433 S N -1.115 114.621 115.700 0.059 0.000 2.402 433 S HA -0.152 4.318 4.470 0.002 0.000 0.233 433 S C 0.926 175.563 174.600 0.063 0.000 1.030 433 S CA 1.258 59.490 58.200 0.054 0.000 1.003 433 S CB -0.334 62.894 63.200 0.047 0.000 0.813 433 S HN 0.505 nan 8.310 nan 0.000 0.477 434 D N -0.026 120.436 120.400 0.103 0.000 2.340 434 D HA 0.240 4.881 4.640 0.002 0.000 0.217 434 D C 1.253 177.539 176.300 -0.023 0.000 1.081 434 D CA 0.545 54.605 54.000 0.101 0.000 0.842 434 D CB 0.467 41.419 40.800 0.253 0.000 0.934 434 D HN 0.494 nan 8.370 nan 0.000 0.511 435 G N 1.126 109.926 108.800 -0.000 0.000 2.136 435 G HA2 -0.290 3.671 3.960 0.002 0.000 0.242 435 G HA3 -0.290 3.671 3.960 0.002 0.000 0.242 435 G C -0.090 174.751 174.900 -0.097 0.000 0.989 435 G CA -0.229 44.836 45.100 -0.058 0.000 0.682 435 G HN 0.317 nan 8.290 nan 0.000 0.522 436 Y N 0.074 120.394 120.300 0.033 0.000 2.299 436 Y HA 0.580 5.131 4.550 0.001 0.000 0.326 436 Y C 0.730 176.639 175.900 0.016 0.000 1.164 436 Y CA -0.282 57.813 58.100 -0.008 0.000 1.234 436 Y CB 0.793 39.215 38.460 -0.063 0.000 1.219 436 Y HN 0.419 nan 8.280 nan 0.000 0.497 437 Y N -0.494 119.879 120.300 0.122 0.000 2.605 437 Y HA 0.846 5.396 4.550 0.001 0.000 0.343 437 Y C -0.926 174.951 175.900 -0.039 0.000 1.036 437 Y CA -1.507 56.571 58.100 -0.035 0.000 1.065 437 Y CB 1.752 40.199 38.460 -0.022 0.000 1.288 437 Y HN 0.451 nan 8.280 nan 0.000 0.481 438 S N 1.110 116.691 115.700 -0.198 0.000 2.535 438 S HA 0.768 5.239 4.470 0.002 0.000 0.272 438 S C -1.893 172.566 174.600 -0.235 0.000 1.149 438 S CA -0.738 57.371 58.200 -0.152 0.000 0.888 438 S CB 0.866 64.023 63.200 -0.071 0.000 1.110 438 S HN 0.681 nan 8.310 nan 0.000 0.463 439 F N 0.875 121.018 119.950 0.322 0.000 2.588 439 F HA 0.695 5.223 4.527 0.001 0.000 0.314 439 F C 0.340 176.279 175.800 0.232 0.000 1.069 439 F CA -0.847 57.335 58.000 0.303 0.000 0.931 439 F CB 2.284 41.463 39.000 0.299 0.000 1.260 439 F HN 0.644 nan 8.300 nan 0.000 0.465 440 R N 1.532 122.265 120.500 0.389 0.000 2.476 440 R HA 0.647 4.988 4.340 0.002 0.000 0.305 440 R C -1.176 175.267 176.300 0.237 0.000 0.965 440 R CA -0.060 56.187 56.100 0.246 0.000 0.867 440 R CB 1.944 32.331 30.300 0.144 0.000 1.176 440 R HN 0.874 nan 8.270 nan 0.000 0.447 441 T N 3.194 117.880 114.554 0.221 0.000 2.645 441 T HA 0.497 4.848 4.350 0.002 0.000 0.300 441 T C -1.143 173.621 174.700 0.106 0.000 1.210 441 T CA -0.711 61.519 62.100 0.217 0.000 1.034 441 T CB 0.896 69.913 68.868 0.249 0.000 1.537 441 T HN 0.548 nan 8.240 nan 0.000 0.492 442 I N 0.089 120.654 120.570 -0.008 0.000 2.525 442 I HA 0.698 4.869 4.170 0.002 0.000 0.301 442 I C -0.159 175.850 176.117 -0.180 0.000 0.992 442 I CA -1.172 60.028 61.300 -0.166 0.000 1.162 442 I CB 1.392 39.163 38.000 -0.381 0.000 1.332 442 I HN 0.540 nan 8.210 nan 0.000 0.458 443 K N 6.428 126.697 120.400 -0.218 0.000 2.436 443 K HA 0.277 4.598 4.320 0.002 0.000 0.282 443 K C -2.260 174.150 176.600 -0.318 0.000 1.044 443 K CA -1.127 54.942 56.287 -0.363 0.000 1.028 443 K CB 0.458 32.674 32.500 -0.473 0.000 0.919 443 K HN 0.464 nan 8.250 nan 0.000 0.474 444 P HA 0.136 nan 4.420 nan 0.000 0.274 444 P C -0.395 176.811 177.300 -0.157 0.000 1.237 444 P CA -0.475 62.515 63.100 -0.184 0.000 0.793 444 P CB 1.182 32.808 31.700 -0.123 0.000 0.977 445 G N 1.214 109.967 108.800 -0.078 0.000 2.434 445 G HA2 0.549 4.510 3.960 0.002 0.000 0.330 445 G HA3 0.549 4.510 3.960 0.002 0.000 0.330 445 G C -2.620 172.350 174.900 0.117 0.000 1.155 445 G CA -1.688 43.414 45.100 0.002 0.000 0.917 445 G HN 0.353 nan 8.290 nan 0.000 0.493 446 P HA 0.207 nan 4.420 nan 0.000 0.272 446 P C -1.435 176.097 177.300 0.387 0.000 1.223 446 P CA 0.107 63.340 63.100 0.222 0.000 0.784 446 P CB 0.624 32.452 31.700 0.213 0.000 0.923 447 Y N -0.746 119.672 120.300 0.197 0.000 2.524 447 Y HA 0.725 5.277 4.550 0.002 0.000 0.347 447 Y C -2.963 172.748 175.900 -0.314 0.000 1.005 447 Y CA -3.315 54.728 58.100 -0.095 0.000 1.025 447 Y CB 1.141 39.532 38.460 -0.116 0.000 1.275 447 Y HN 0.192 nan 8.280 nan 0.000 0.460 448 P HA 0.262 nan 4.420 nan 0.000 0.278 448 P C -1.289 175.912 177.300 -0.165 0.000 1.258 448 P CA 0.001 62.536 63.100 -0.942 0.000 0.811 448 P CB 1.556 32.329 31.700 -1.545 0.000 1.063 449 W N -0.137 120.916 121.300 -0.412 0.000 3.213 449 W HA 0.399 5.060 4.660 0.001 0.000 0.318 449 W C -1.061 175.371 176.519 -0.146 0.000 1.248 449 W CA -1.167 56.072 57.345 -0.175 0.000 1.187 449 W CB 0.340 29.764 29.460 -0.061 0.000 1.403 449 W HN 0.225 nan 8.180 nan 0.000 0.556 450 R N 2.802 123.261 120.500 -0.068 0.000 2.441 450 R HA 0.117 4.458 4.340 0.002 0.000 0.300 450 R C -0.190 175.925 176.300 -0.308 0.000 1.284 450 R CA 0.258 56.247 56.100 -0.185 0.000 1.069 450 R CB 0.200 30.461 30.300 -0.066 0.000 1.087 450 R HN 0.586 nan 8.270 nan 0.000 0.519 451 N N 1.082 119.420 118.700 -0.603 0.000 3.490 451 N HA 0.112 4.853 4.740 0.002 0.000 0.213 451 N C 0.316 175.569 175.510 -0.427 0.000 1.237 451 N CA 0.356 53.010 53.050 -0.661 0.000 1.142 451 N CB 0.393 38.007 38.487 -1.456 0.000 1.246 451 N HN 0.398 nan 8.380 nan 0.000 0.684 452 G N -0.261 108.259 108.800 -0.468 0.000 2.522 452 G HA2 0.404 4.365 3.960 0.002 0.000 0.304 452 G HA3 0.404 4.365 3.960 0.002 0.000 0.304 452 G C -1.874 172.887 174.900 -0.232 0.000 1.210 452 G CA -0.903 44.038 45.100 -0.264 0.000 0.960 452 G HN 0.242 nan 8.290 nan 0.000 0.497 453 P HA -0.027 nan 4.420 nan 0.000 0.222 453 P C 0.544 177.798 177.300 -0.077 0.000 1.147 453 P CA 1.009 64.051 63.100 -0.097 0.000 0.790 453 P CB 0.387 32.055 31.700 -0.053 0.000 0.780 454 N N -0.240 118.426 118.700 -0.057 0.000 2.672 454 N HA 0.080 4.820 4.740 0.002 0.000 0.295 454 N C -1.403 174.153 175.510 0.077 0.000 1.924 454 N CA -0.158 52.922 53.050 0.050 0.000 0.851 454 N CB -0.233 38.334 38.487 0.134 0.000 1.281 454 N HN -0.222 nan 8.380 nan 0.000 0.494 455 D N 0.130 120.437 120.400 -0.155 0.000 2.177 455 D HA 0.331 4.972 4.640 0.002 0.000 0.247 455 D C -0.599 175.646 176.300 -0.092 0.000 1.063 455 D CA 0.186 54.112 54.000 -0.124 0.000 0.867 455 D CB 0.763 41.263 40.800 -0.500 0.000 1.168 455 D HN 0.205 nan 8.370 nan 0.000 0.445 456 W N 2.141 123.536 121.300 0.159 0.000 2.715 456 W HA 0.312 4.973 4.660 0.002 0.000 0.331 456 W C 0.262 176.818 176.519 0.062 0.000 1.031 456 W CA -0.878 56.541 57.345 0.123 0.000 1.237 456 W CB 1.116 30.589 29.460 0.022 0.000 1.378 456 W HN -0.102 nan 8.180 nan 0.000 0.454 457 R N 3.070 123.541 120.500 -0.049 0.000 2.491 457 R HA 0.291 4.632 4.340 0.002 0.000 0.283 457 R C -2.157 174.098 176.300 -0.074 0.000 1.072 457 R CA -1.977 53.930 56.100 -0.321 0.000 1.048 457 R CB 0.004 29.742 30.300 -0.938 0.000 0.983 457 R HN 0.134 nan 8.270 nan 0.000 0.450 458 P HA 0.071 nan 4.420 nan 0.000 0.275 458 P C -0.820 176.633 177.300 0.256 0.000 1.266 458 P CA -0.359 62.820 63.100 0.131 0.000 0.793 458 P CB 0.491 32.245 31.700 0.090 0.000 1.074 459 A N 1.809 124.760 122.820 0.218 0.000 2.522 459 A HA 0.330 4.651 4.320 0.002 0.000 0.256 459 A C 0.238 178.025 177.584 0.338 0.000 1.086 459 A CA 0.498 52.653 52.037 0.196 0.000 0.763 459 A CB -0.956 18.102 19.000 0.097 0.000 1.024 459 A HN 0.734 nan 8.150 nan 0.000 0.502 460 H N 0.149 119.281 119.070 0.103 0.000 3.037 460 H HA 0.680 5.237 4.556 0.001 0.000 0.355 460 H C -1.911 173.292 175.328 -0.209 0.000 1.263 460 H CA -1.211 54.720 56.048 -0.194 0.000 1.129 460 H CB 1.178 30.626 29.762 -0.523 0.000 1.861 460 H HN 0.421 nan 8.280 nan 0.000 0.546 461 I N 2.661 123.070 120.570 -0.269 0.000 2.447 461 I HA 0.172 4.343 4.170 0.002 0.000 0.287 461 I C -0.111 175.818 176.117 -0.315 0.000 1.023 461 I CA -0.648 60.513 61.300 -0.232 0.000 1.083 461 I CB 1.712 39.659 38.000 -0.088 0.000 1.245 461 I HN 0.460 nan 8.210 nan 0.000 0.434 462 H N 5.721 124.473 119.070 -0.530 0.000 2.683 462 H HA 0.332 4.890 4.556 0.002 0.000 0.339 462 H C -1.036 173.802 175.328 -0.815 0.000 1.081 462 H CA 0.383 55.924 56.048 -0.844 0.000 1.432 462 H CB 1.250 29.912 29.762 -1.834 0.000 1.462 462 H HN 0.296 nan 8.280 nan 0.000 0.557 463 F N -0.222 119.437 119.950 -0.484 0.000 2.579 463 F HA 0.482 5.011 4.527 0.002 0.000 0.324 463 F C 0.556 176.321 175.800 -0.058 0.000 1.058 463 F CA -0.626 57.238 58.000 -0.226 0.000 0.944 463 F CB 2.431 41.388 39.000 -0.070 0.000 1.245 463 F HN 0.569 nan 8.300 nan 0.000 0.477 464 G N 2.730 111.662 108.800 0.220 0.000 2.704 464 G HA2 0.622 4.583 3.960 0.002 0.000 0.280 464 G HA3 0.622 4.583 3.960 0.002 0.000 0.280 464 G C -1.869 173.135 174.900 0.173 0.000 1.499 464 G CA -0.364 44.879 45.100 0.238 0.000 1.146 464 G HN 0.372 nan 8.290 nan 0.000 0.558 465 I N 1.895 122.556 120.570 0.151 0.000 2.404 465 I HA 0.324 4.495 4.170 0.002 0.000 0.293 465 I C 1.426 177.603 176.117 0.100 0.000 0.992 465 I CA -0.576 60.791 61.300 0.111 0.000 1.149 465 I CB 2.116 40.168 38.000 0.087 0.000 1.315 465 I HN 0.516 nan 8.210 nan 0.000 0.446 466 S N 3.813 119.579 115.700 0.110 0.000 2.341 466 S HA 0.440 4.911 4.470 0.002 0.000 0.216 466 S C 1.135 175.797 174.600 0.104 0.000 1.034 466 S CA 0.386 58.674 58.200 0.147 0.000 0.964 466 S CB -0.736 62.636 63.200 0.286 0.000 0.882 466 S HN 1.363 nan 8.310 nan 0.000 0.469 467 G N 2.023 110.886 108.800 0.105 0.000 2.760 467 G HA2 -0.128 3.833 3.960 0.002 0.000 0.246 467 G HA3 -0.128 3.833 3.960 0.002 0.000 0.246 467 G C -2.031 172.907 174.900 0.063 0.000 1.359 467 G CA -0.247 44.893 45.100 0.066 0.000 0.861 467 G HN 0.357 nan 8.290 nan 0.000 0.541 468 P HA 0.091 nan 4.420 nan 0.000 0.226 468 P C 0.835 178.153 177.300 0.029 0.000 1.153 468 P CA 1.875 65.030 63.100 0.092 0.000 0.777 468 P CB 0.058 31.887 31.700 0.214 0.000 0.794 469 S N -0.850 114.774 115.700 -0.127 0.000 2.720 469 S HA 0.417 4.887 4.470 0.002 0.000 0.287 469 S C 0.875 175.376 174.600 -0.164 0.000 1.168 469 S CA -0.750 57.337 58.200 -0.189 0.000 0.832 469 S CB 0.521 63.460 63.200 -0.434 0.000 1.166 469 S HN -0.025 nan 8.310 nan 0.000 0.493 470 I N -1.646 118.851 120.570 -0.122 0.000 3.251 470 I HA 0.385 4.556 4.170 0.002 0.000 0.277 470 I C 1.867 177.916 176.117 -0.114 0.000 1.268 470 I CA 0.605 61.862 61.300 -0.072 0.000 1.449 470 I CB -0.421 37.562 38.000 -0.029 0.000 1.083 470 I HN 0.632 nan 8.210 nan 0.000 0.464 471 A N 1.653 124.337 122.820 -0.226 0.000 2.072 471 A HA -0.021 4.300 4.320 0.002 0.000 0.216 471 A C 2.321 179.744 177.584 -0.268 0.000 1.156 471 A CA 1.471 53.362 52.037 -0.243 0.000 0.701 471 A CB -0.857 17.956 19.000 -0.310 0.000 0.816 471 A HN 0.574 nan 8.150 nan 0.000 0.458 472 T N -2.656 111.697 114.554 -0.334 0.000 3.044 472 T HA 0.151 4.502 4.350 0.002 0.000 0.250 472 T C 0.842 175.501 174.700 -0.068 0.000 1.081 472 T CA 0.322 62.299 62.100 -0.205 0.000 1.040 472 T CB -0.302 68.431 68.868 -0.224 0.000 0.962 472 T HN 0.242 nan 8.240 nan 0.000 0.506 473 K N 1.648 122.017 120.400 -0.052 0.000 2.511 473 K HA 0.314 4.635 4.320 0.002 0.000 0.280 473 K C -0.852 175.767 176.600 0.033 0.000 1.008 473 K CA -0.237 56.059 56.287 0.014 0.000 1.050 473 K CB -0.122 32.393 32.500 0.026 0.000 0.889 473 K HN 0.359 nan 8.250 nan 0.000 0.484 474 L N 5.388 126.652 121.223 0.069 0.000 2.472 474 L HA 0.568 4.908 4.340 0.002 0.000 0.260 474 L C -1.567 175.379 176.870 0.126 0.000 0.963 474 L CA -0.484 54.412 54.840 0.093 0.000 0.829 474 L CB 1.684 43.806 42.059 0.105 0.000 1.348 474 L HN 0.753 nan 8.230 nan 0.000 0.408 475 I N 3.436 124.088 120.570 0.137 0.000 2.418 475 I HA 0.532 4.703 4.170 0.002 0.000 0.287 475 I C -0.313 175.888 176.117 0.139 0.000 1.008 475 I CA -0.151 61.250 61.300 0.169 0.000 1.104 475 I CB 2.105 40.233 38.000 0.214 0.000 1.264 475 I HN 0.667 nan 8.210 nan 0.000 0.438 476 T N 4.806 119.431 114.554 0.120 0.000 2.669 476 T HA 0.527 4.878 4.350 0.002 0.000 0.283 476 T C -1.432 173.237 174.700 -0.052 0.000 1.019 476 T CA -0.386 61.752 62.100 0.063 0.000 1.039 476 T CB 1.964 70.891 68.868 0.098 0.000 1.374 476 T HN 0.586 nan 8.240 nan 0.000 0.523 477 Q N 0.730 120.407 119.800 -0.206 0.000 2.389 477 Q HA 0.601 4.942 4.340 0.002 0.000 0.277 477 Q C -1.505 174.024 176.000 -0.785 0.000 1.082 477 Q CA -0.748 54.727 55.803 -0.546 0.000 0.810 477 Q CB 2.992 31.244 28.738 -0.811 0.000 1.374 477 Q HN 0.596 nan 8.270 nan 0.000 0.422 478 L N 1.968 122.589 121.223 -1.004 0.000 2.307 478 L HA 0.568 4.909 4.340 0.002 0.000 0.284 478 L C -1.712 174.390 176.870 -1.280 0.000 1.023 478 L CA -0.489 53.554 54.840 -1.328 0.000 0.810 478 L CB 0.728 41.926 42.059 -1.436 0.000 1.231 478 L HN 0.640 nan 8.230 nan 0.000 0.423 479 Y N 3.192 123.086 120.300 -0.677 0.000 2.549 479 Y HA 0.508 5.059 4.550 0.002 0.000 0.339 479 Y C -0.567 174.952 175.900 -0.635 0.000 1.053 479 Y CA -0.550 57.257 58.100 -0.487 0.000 1.105 479 Y CB 1.722 40.029 38.460 -0.255 0.000 1.258 479 Y HN 0.376 nan 8.280 nan 0.000 0.478 480 F N 0.370 120.287 119.950 -0.055 0.000 2.397 480 F HA 0.247 4.775 4.527 0.001 0.000 0.331 480 F C 0.504 176.311 175.800 0.012 0.000 1.090 480 F CA -1.038 56.880 58.000 -0.138 0.000 1.065 480 F CB 0.921 39.750 39.000 -0.285 0.000 1.184 480 F HN 0.423 nan 8.300 nan 0.000 0.499 481 E N 1.216 121.587 120.200 0.285 0.000 2.558 481 E HA 0.203 4.554 4.350 0.002 0.000 0.255 481 E C 1.083 177.789 176.600 0.177 0.000 0.968 481 E CA 1.042 57.579 56.400 0.227 0.000 0.939 481 E CB 0.169 30.033 29.700 0.273 0.000 0.921 481 E HN 0.912 nan 8.360 nan 0.000 0.477 482 G N 4.297 113.160 108.800 0.106 0.000 2.184 482 G HA2 -0.299 3.662 3.960 0.002 0.000 0.264 482 G HA3 -0.299 3.662 3.960 0.002 0.000 0.264 482 G C 0.133 175.063 174.900 0.051 0.000 0.975 482 G CA 0.251 45.392 45.100 0.068 0.000 0.642 482 G HN 0.715 nan 8.290 nan 0.000 0.536 483 D N 1.547 121.987 120.400 0.067 0.000 2.426 483 D HA 0.185 4.826 4.640 0.002 0.000 0.261 483 D C 0.224 176.526 176.300 0.003 0.000 1.245 483 D CA -0.889 53.138 54.000 0.045 0.000 0.917 483 D CB 1.069 41.920 40.800 0.087 0.000 1.123 483 D HN 0.269 nan 8.370 nan 0.000 0.508 484 P HA -0.128 nan 4.420 nan 0.000 0.223 484 P C 1.546 178.823 177.300 -0.038 0.000 1.144 484 P CA 0.592 63.675 63.100 -0.028 0.000 0.783 484 P CB 0.343 32.022 31.700 -0.034 0.000 0.771 485 L N -1.273 119.930 121.223 -0.034 0.000 2.492 485 L HA 0.021 4.362 4.340 0.002 0.000 0.223 485 L C 2.577 179.404 176.870 -0.072 0.000 1.132 485 L CA 0.292 55.114 54.840 -0.030 0.000 0.850 485 L CB -0.516 41.546 42.059 0.004 0.000 0.966 485 L HN -0.139 nan 8.230 nan 0.000 0.454 486 I N 0.713 121.216 120.570 -0.111 0.000 2.179 486 I HA -0.205 3.965 4.170 0.002 0.000 0.242 486 I C -0.422 175.576 176.117 -0.198 0.000 1.088 486 I CA 1.446 62.612 61.300 -0.223 0.000 1.357 486 I CB -1.153 36.710 38.000 -0.229 0.000 1.051 486 I HN 0.223 nan 8.210 nan 0.000 0.409 487 P HA -0.015 nan 4.420 nan 0.000 0.237 487 P C 1.419 178.673 177.300 -0.076 0.000 1.178 487 P CA 1.112 64.151 63.100 -0.101 0.000 0.766 487 P CB 0.071 31.728 31.700 -0.071 0.000 0.876 488 M N -2.331 117.231 119.600 -0.063 0.000 2.465 488 M HA 0.067 4.548 4.480 0.002 0.000 0.249 488 M C 0.594 176.890 176.300 -0.006 0.000 1.130 488 M CA -0.013 55.272 55.300 -0.025 0.000 1.067 488 M CB 0.137 32.735 32.600 -0.002 0.000 1.394 488 M HN -0.078 nan 8.290 nan 0.000 0.483 489 C N 2.185 121.461 119.300 -0.040 0.000 2.585 489 C HA 0.210 4.671 4.460 0.002 0.000 0.406 489 C C -1.224 173.754 174.990 -0.020 0.000 1.312 489 C CA -1.435 57.576 59.018 -0.012 0.000 1.924 489 C CB 0.502 28.173 27.740 -0.116 0.000 2.578 489 C HN 0.248 nan 8.230 nan 0.000 0.580 490 P HA -0.023 nan 4.420 nan 0.000 0.221 490 P C 1.316 178.609 177.300 -0.011 0.000 1.150 490 P CA 1.385 64.528 63.100 0.072 0.000 0.800 490 P CB 0.065 31.869 31.700 0.173 0.000 0.787 491 I N -1.655 118.826 120.570 -0.149 0.000 2.500 491 I HA -0.133 4.037 4.170 0.002 0.000 0.252 491 I C 1.927 177.920 176.117 -0.206 0.000 1.142 491 I CA 0.978 62.080 61.300 -0.330 0.000 1.451 491 I CB -0.301 37.347 38.000 -0.585 0.000 1.093 491 I HN -0.166 nan 8.210 nan 0.000 0.430 492 V N 0.659 120.434 119.914 -0.232 0.000 2.407 492 V HA -0.179 3.942 4.120 0.002 0.000 0.245 492 V C 2.036 178.026 176.094 -0.173 0.000 1.041 492 V CA 1.495 63.633 62.300 -0.271 0.000 1.040 492 V CB -0.541 31.016 31.823 -0.444 0.000 0.671 492 V HN 0.332 nan 8.190 nan 0.000 0.455 493 K N 0.976 121.302 120.400 -0.125 0.000 2.555 493 K HA -0.030 4.291 4.320 0.002 0.000 0.193 493 K C 2.072 178.646 176.600 -0.043 0.000 1.032 493 K CA 0.983 57.222 56.287 -0.080 0.000 1.004 493 K CB -0.127 32.342 32.500 -0.052 0.000 0.804 493 K HN 0.637 nan 8.250 nan 0.000 0.496 494 S N 0.364 116.045 115.700 -0.031 0.000 2.481 494 S HA -0.004 4.467 4.470 0.002 0.000 0.231 494 S C 0.830 175.423 174.600 -0.012 0.000 0.996 494 S CA 0.200 58.411 58.200 0.019 0.000 0.942 494 S CB -0.255 62.986 63.200 0.068 0.000 0.768 494 S HN 0.133 nan 8.310 nan 0.000 0.520 495 I N 1.983 122.512 120.570 -0.067 0.000 2.297 495 I HA 0.358 4.529 4.170 0.002 0.000 0.291 495 I C 1.358 177.400 176.117 -0.126 0.000 1.033 495 I CA -0.429 60.798 61.300 -0.122 0.000 1.253 495 I CB 1.298 39.179 38.000 -0.198 0.000 1.396 495 I HN 0.197 nan 8.210 nan 0.000 0.476 496 A N 5.177 127.938 122.820 -0.099 0.000 1.969 496 A HA -0.148 4.173 4.320 0.002 0.000 0.218 496 A C 1.117 178.641 177.584 -0.100 0.000 1.169 496 A CA 0.989 52.982 52.037 -0.073 0.000 0.635 496 A CB -0.452 18.530 19.000 -0.030 0.000 0.810 496 A HN 0.800 nan 8.150 nan 0.000 0.445 497 N N 0.343 118.940 118.700 -0.171 0.000 2.422 497 N HA 0.230 4.971 4.740 0.002 0.000 0.264 497 N C -1.770 173.600 175.510 -0.233 0.000 1.063 497 N CA -1.639 51.297 53.050 -0.189 0.000 0.959 497 N CB 1.426 39.750 38.487 -0.271 0.000 1.087 497 N HN 0.044 nan 8.380 nan 0.000 0.483 498 P HA -0.104 nan 4.420 nan 0.000 0.226 498 P C 0.024 177.253 177.300 -0.119 0.000 1.153 498 P CA 1.148 64.175 63.100 -0.120 0.000 0.777 498 P CB 0.321 31.980 31.700 -0.068 0.000 0.794 499 E N -0.064 120.069 120.200 -0.112 0.000 2.358 499 E HA 0.042 4.393 4.350 0.002 0.000 0.195 499 E C 2.033 178.554 176.600 -0.132 0.000 1.010 499 E CA 0.590 56.973 56.400 -0.028 0.000 0.856 499 E CB -0.191 29.590 29.700 0.136 0.000 0.795 499 E HN 0.222 nan 8.360 nan 0.000 0.504 500 A N 0.632 123.133 122.820 -0.531 0.000 2.072 500 A HA -0.004 4.317 4.320 0.002 0.000 0.216 500 A C 2.277 179.637 177.584 -0.375 0.000 1.156 500 A CA 0.332 51.870 52.037 -0.831 0.000 0.701 500 A CB 0.010 18.050 19.000 -1.599 0.000 0.816 500 A HN 0.083 nan 8.150 nan 0.000 0.458 501 V N -0.033 119.723 119.914 -0.263 0.000 2.548 501 V HA -0.188 3.933 4.120 0.002 0.000 0.249 501 V C 2.563 178.618 176.094 -0.065 0.000 1.055 501 V CA 1.621 63.828 62.300 -0.156 0.000 1.065 501 V CB -0.570 31.154 31.823 -0.164 0.000 0.681 501 V HN 0.496 nan 8.190 nan 0.000 0.462 502 Q N -0.107 119.664 119.800 -0.048 0.000 2.170 502 Q HA -0.230 4.111 4.340 0.002 0.000 0.203 502 Q C 2.216 178.253 176.000 0.062 0.000 0.976 502 Q CA 1.492 57.303 55.803 0.014 0.000 0.858 502 Q CB -0.299 28.455 28.738 0.026 0.000 0.907 502 Q HN 0.676 nan 8.270 nan 0.000 0.433 503 Q N -0.236 119.606 119.800 0.069 0.000 2.369 503 Q HA 0.003 4.344 4.340 0.002 0.000 0.206 503 Q C 1.623 177.740 176.000 0.196 0.000 0.963 503 Q CA 0.459 56.328 55.803 0.110 0.000 0.894 503 Q CB 0.212 29.020 28.738 0.118 0.000 0.965 503 Q HN 0.352 nan 8.270 nan 0.000 0.475 504 L N 0.149 121.482 121.223 0.182 0.000 2.607 504 L HA 0.207 4.548 4.340 0.002 0.000 0.228 504 L C 0.370 177.303 176.870 0.104 0.000 1.123 504 L CA -0.114 54.866 54.840 0.233 0.000 0.890 504 L CB 0.367 42.542 42.059 0.194 0.000 1.103 504 L HN 0.083 nan 8.230 nan 0.000 0.468 505 I N 1.047 121.688 120.570 0.119 0.000 2.304 505 I HA 0.260 4.431 4.170 0.002 0.000 0.291 505 I C 0.606 176.762 176.117 0.065 0.000 1.018 505 I CA -0.323 61.004 61.300 0.044 0.000 1.260 505 I CB 1.356 39.395 38.000 0.063 0.000 1.390 505 I HN -0.036 nan 8.210 nan 0.000 0.475 506 A N 8.006 130.770 122.820 -0.093 0.000 2.409 506 A HA 0.390 4.711 4.320 0.002 0.000 0.267 506 A C -0.011 177.732 177.584 0.265 0.000 1.127 506 A CA -0.527 51.540 52.037 0.051 0.000 0.795 506 A CB 0.211 19.073 19.000 -0.230 0.000 1.061 506 A HN 0.561 nan 8.150 nan 0.000 0.502 507 K N 1.882 122.452 120.400 0.284 0.000 2.118 507 K HA 0.287 4.608 4.320 0.002 0.000 0.267 507 K C -0.511 176.193 176.600 0.172 0.000 0.991 507 K CA -0.751 55.675 56.287 0.231 0.000 0.916 507 K CB 1.610 34.189 32.500 0.131 0.000 1.041 507 K HN 0.591 nan 8.250 nan 0.000 0.455 508 L N 2.389 123.609 121.223 -0.006 0.000 2.477 508 L HA 0.023 4.364 4.340 0.002 0.000 0.272 508 L C -0.204 176.544 176.870 -0.203 0.000 1.157 508 L CA 0.589 55.203 54.840 -0.376 0.000 0.889 508 L CB 0.048 41.941 42.059 -0.278 0.000 1.158 508 L HN 0.423 nan 8.230 nan 0.000 0.473 509 D N 5.292 125.553 120.400 -0.231 0.000 2.477 509 D HA 0.164 4.805 4.640 0.002 0.000 0.239 509 D C 0.784 177.022 176.300 -0.103 0.000 1.102 509 D CA -0.309 53.631 54.000 -0.100 0.000 0.901 509 D CB 0.879 41.657 40.800 -0.035 0.000 1.026 509 D HN 0.514 nan 8.370 nan 0.000 0.515 510 M N 1.716 121.265 119.600 -0.084 0.000 2.394 510 M HA -0.042 4.439 4.480 0.002 0.000 0.264 510 M C 1.273 177.548 176.300 -0.042 0.000 1.073 510 M CA 0.607 55.867 55.300 -0.066 0.000 1.111 510 M CB -0.393 32.175 32.600 -0.053 0.000 1.401 510 M HN 0.369 nan 8.290 nan 0.000 0.448 511 N N 0.415 119.095 118.700 -0.034 0.000 2.270 511 N HA -0.136 4.605 4.740 0.002 0.000 0.181 511 N C 1.086 176.581 175.510 -0.026 0.000 1.016 511 N CA 1.019 54.054 53.050 -0.026 0.000 0.870 511 N CB -0.359 38.116 38.487 -0.020 0.000 0.979 511 N HN 0.347 nan 8.380 nan 0.000 0.431 512 N N 0.424 119.109 118.700 -0.026 0.000 2.336 512 N HA 0.136 4.877 4.740 0.002 0.000 0.189 512 N C -0.390 175.113 175.510 -0.012 0.000 1.113 512 N CA -0.176 52.861 53.050 -0.021 0.000 0.858 512 N CB 0.259 38.737 38.487 -0.014 0.000 0.970 512 N HN 0.151 nan 8.380 nan 0.000 0.471 513 A N 0.154 122.963 122.820 -0.019 0.000 2.371 513 A HA 0.318 4.639 4.320 0.002 0.000 0.257 513 A C -0.158 177.423 177.584 -0.005 0.000 1.089 513 A CA -0.308 51.722 52.037 -0.012 0.000 0.794 513 A CB 0.152 19.135 19.000 -0.028 0.000 1.029 513 A HN 0.240 nan 8.150 nan 0.000 0.488 514 N N 2.262 120.965 118.700 0.005 0.000 2.420 514 N HA 0.379 5.120 4.740 0.002 0.000 0.249 514 N C -2.796 172.715 175.510 0.002 0.000 1.033 514 N CA -1.417 51.636 53.050 0.006 0.000 0.944 514 N CB 0.844 39.340 38.487 0.014 0.000 1.113 514 N HN 0.305 nan 8.380 nan 0.000 0.502 515 P HA 0.037 nan 4.420 nan 0.000 0.265 515 P C 0.359 177.658 177.300 -0.001 0.000 1.193 515 P CA 0.120 63.218 63.100 -0.004 0.000 0.765 515 P CB 0.434 32.131 31.700 -0.005 0.000 0.823 516 M N -0.294 119.305 119.600 -0.002 0.000 2.907 516 M HA -0.240 4.241 4.480 0.002 0.000 0.186 516 M C 0.349 176.650 176.300 0.002 0.000 0.631 516 M CA 1.379 56.678 55.300 -0.001 0.000 0.700 516 M CB -2.205 30.395 32.600 -0.001 0.000 2.523 516 M HN 0.472 nan 8.290 nan 0.000 0.323 517 D N -0.373 120.029 120.400 0.004 0.000 3.106 517 D HA 0.300 4.941 4.640 0.002 0.000 0.216 517 D C 0.210 176.517 176.300 0.012 0.000 1.540 517 D CA 1.521 55.526 54.000 0.008 0.000 1.389 517 D CB 0.732 41.539 40.800 0.012 0.000 1.080 517 D HN 0.568 nan 8.370 nan 0.000 0.270 518 C N 0.619 119.929 119.300 0.017 0.000 3.086 518 C HA 0.797 5.258 4.460 0.002 0.000 0.311 518 C C 0.024 175.030 174.990 0.026 0.000 1.260 518 C CA -1.292 57.742 59.018 0.027 0.000 1.426 518 C CB 0.315 28.082 27.740 0.045 0.000 1.826 518 C HN 0.372 nan 8.230 nan 0.000 0.474 519 L N 1.752 122.995 121.223 0.033 0.000 2.469 519 L HA 0.765 5.106 4.340 0.002 0.000 0.253 519 L C 0.673 177.569 176.870 0.043 0.000 1.143 519 L CA -0.023 54.824 54.840 0.011 0.000 0.804 519 L CB 1.150 43.208 42.059 -0.001 0.000 1.214 519 L HN 1.085 nan 8.230 nan 0.000 0.476 520 A N 0.307 123.108 122.820 -0.032 0.000 2.515 520 A HA 0.725 5.046 4.320 0.002 0.000 0.298 520 A C -1.914 175.607 177.584 -0.105 0.000 1.059 520 A CA -0.342 51.714 52.037 0.031 0.000 0.698 520 A CB 1.237 20.253 19.000 0.028 0.000 1.289 520 A HN 0.495 nan 8.150 nan 0.000 0.404 521 Y N -0.000 120.388 120.300 0.148 0.000 2.462 521 Y HA 0.673 5.224 4.550 0.001 0.000 0.346 521 Y C 0.247 176.233 175.900 0.143 0.000 0.976 521 Y CA -0.456 57.741 58.100 0.161 0.000 1.044 521 Y CB 2.253 40.852 38.460 0.232 0.000 1.230 521 Y HN 0.782 nan 8.280 nan 0.000 0.455 522 R N 2.703 123.363 120.500 0.266 0.000 2.393 522 R HA 0.555 4.896 4.340 0.002 0.000 0.310 522 R C -2.202 174.275 176.300 0.295 0.000 0.968 522 R CA -0.526 55.698 56.100 0.208 0.000 0.867 522 R CB 0.458 30.833 30.300 0.126 0.000 1.124 522 R HN 0.526 nan 8.270 nan 0.000 0.450 523 F N 4.190 124.177 119.950 0.062 0.000 2.828 523 F HA 0.384 4.912 4.527 0.001 0.000 0.355 523 F C -1.394 174.443 175.800 0.062 0.000 1.200 523 F CA -1.159 56.852 58.000 0.019 0.000 1.062 523 F CB 1.235 40.195 39.000 -0.065 0.000 1.351 523 F HN 0.534 nan 8.300 nan 0.000 0.504 524 D N 6.608 126.829 120.400 -0.298 0.000 2.225 524 D HA 0.416 5.057 4.640 0.002 0.000 0.248 524 D C -0.094 175.876 176.300 -0.550 0.000 1.096 524 D CA 0.232 54.051 54.000 -0.301 0.000 0.863 524 D CB 2.034 42.743 40.800 -0.152 0.000 1.156 524 D HN 0.404 nan 8.370 nan 0.000 0.450 525 I N 1.611 121.938 120.570 -0.406 0.000 2.354 525 I HA 0.215 4.386 4.170 0.002 0.000 0.292 525 I C -0.238 175.772 176.117 -0.179 0.000 0.989 525 I CA -0.914 60.159 61.300 -0.379 0.000 1.188 525 I CB 1.790 39.600 38.000 -0.318 0.000 1.342 525 I HN -0.073 nan 8.210 nan 0.000 0.457 526 V N 7.337 127.171 119.914 -0.133 0.000 2.328 526 V HA 0.403 4.524 4.120 0.002 0.000 0.278 526 V C 0.261 176.341 176.094 -0.022 0.000 1.021 526 V CA -0.488 61.771 62.300 -0.068 0.000 0.838 526 V CB 1.024 32.808 31.823 -0.064 0.000 0.999 526 V HN 0.515 nan 8.190 nan 0.000 0.447 527 L N 3.901 125.125 121.223 0.001 0.000 2.448 527 L HA 0.586 4.927 4.340 0.002 0.000 0.258 527 L C 0.827 177.730 176.870 0.056 0.000 1.104 527 L CA -0.990 53.873 54.840 0.037 0.000 0.800 527 L CB 0.786 42.873 42.059 0.046 0.000 1.241 527 L HN 0.513 nan 8.230 nan 0.000 0.472 528 R N 0.201 120.752 120.500 0.086 0.000 2.640 528 R HA 0.110 4.451 4.340 0.002 0.000 0.270 528 R C 0.217 176.640 176.300 0.205 0.000 1.024 528 R CA -0.032 56.144 56.100 0.126 0.000 1.085 528 R CB 0.067 30.463 30.300 0.159 0.000 0.963 528 R HN 0.788 nan 8.270 nan 0.000 0.426 529 G N 1.790 110.659 108.800 0.116 0.000 2.365 529 G HA2 -0.018 3.943 3.960 0.002 0.000 0.249 529 G HA3 -0.018 3.943 3.960 0.002 0.000 0.249 529 G C -0.601 174.497 174.900 0.330 0.000 1.288 529 G CA -0.298 44.899 45.100 0.160 0.000 0.887 529 G HN 0.542 nan 8.290 nan 0.000 0.524 530 Q N 1.063 121.050 119.800 0.312 0.000 2.293 530 Q HA 0.580 4.920 4.340 0.002 0.000 0.261 530 Q C 0.095 176.016 176.000 -0.132 0.000 0.960 530 Q CA -0.881 54.878 55.803 -0.074 0.000 0.882 530 Q CB 1.084 29.790 28.738 -0.054 0.000 1.275 530 Q HN 0.779 nan 8.270 nan 0.000 0.445 531 R N -0.101 120.226 120.500 -0.287 0.000 2.774 531 R HA 0.717 5.058 4.340 0.002 0.000 0.272 531 R C -1.229 174.874 176.300 -0.327 0.000 1.000 531 R CA -0.934 54.972 56.100 -0.324 0.000 0.906 531 R CB 0.679 30.808 30.300 -0.284 0.000 1.227 531 R HN 0.400 nan 8.270 nan 0.000 0.468 532 K N 0.542 120.767 120.400 -0.292 0.000 2.202 532 K HA 0.270 4.591 4.320 0.002 0.000 0.264 532 K C 0.249 176.666 176.600 -0.304 0.000 1.010 532 K CA -0.004 56.134 56.287 -0.250 0.000 0.940 532 K CB 0.196 32.583 32.500 -0.187 0.000 0.983 532 K HN 0.765 nan 8.250 nan 0.000 0.475 533 T N 0.167 114.582 114.554 -0.232 0.000 2.916 533 T HA 0.431 4.782 4.350 0.002 0.000 0.303 533 T C -0.017 174.586 174.700 -0.162 0.000 1.025 533 T CA 0.010 61.985 62.100 -0.208 0.000 1.142 533 T CB -0.102 68.700 68.868 -0.111 0.000 0.947 533 T HN 1.024 nan 8.240 nan 0.000 0.544 534 H N 0.137 119.152 119.070 -0.092 0.000 2.865 534 H HA 0.440 4.996 4.556 0.001 0.000 0.362 534 H C -0.261 175.045 175.328 -0.038 0.000 1.114 534 H CA -2.890 53.041 56.048 -0.194 0.000 1.208 534 H CB -0.086 29.550 29.762 -0.210 0.000 1.727 534 H HN 0.643 nan 8.280 nan 0.000 0.534 535 F N -0.920 119.106 119.950 0.127 0.000 3.084 535 F HA -0.250 4.278 4.527 0.001 0.000 0.286 535 F C 0.136 175.969 175.800 0.055 0.000 0.855 535 F CA 1.100 59.130 58.000 0.049 0.000 1.091 535 F CB -1.339 37.650 39.000 -0.017 0.000 1.177 535 F HN 0.642 nan 8.300 nan 0.000 0.542 536 E N 1.035 121.329 120.200 0.157 0.000 2.283 536 E HA 0.209 4.560 4.350 0.002 0.000 0.278 536 E C 0.637 177.282 176.600 0.074 0.000 1.027 536 E CA -0.387 56.077 56.400 0.107 0.000 0.843 536 E CB 0.430 30.169 29.700 0.066 0.000 1.062 536 E HN 0.266 nan 8.360 nan 0.000 0.401 537 N N 0.884 119.624 118.700 0.067 0.000 2.741 537 N HA -0.234 4.507 4.740 0.002 0.000 0.250 537 N C -0.261 175.282 175.510 0.056 0.000 1.115 537 N CA 0.992 54.072 53.050 0.050 0.000 0.724 537 N CB -2.130 36.378 38.487 0.034 0.000 1.090 537 N HN 0.738 nan 8.380 nan 0.000 0.558 538 C N 0.000 119.349 119.300 0.081 0.000 2.653 538 C HA 0.000 4.461 4.460 0.002 0.000 0.325 538 C CA 0.000 59.075 59.018 0.096 0.000 1.963 538 C CB 0.000 27.777 27.740 0.061 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568