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_J 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 0.000 177.296 177.300 -0.007 0.000 1.155 301 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 301 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 302 A N 0.400 123.213 122.820 -0.011 0.000 2.462 302 A HA 0.562 4.883 4.320 0.001 0.000 0.243 302 A C 0.472 178.056 177.584 -0.000 0.000 1.076 302 A CA 0.876 52.909 52.037 -0.007 0.000 0.773 302 A CB -0.224 18.769 19.000 -0.011 0.000 1.010 302 A HN 0.976 nan 8.150 nan 0.000 0.493 303 Q N 1.026 120.828 119.800 0.004 0.000 2.348 303 Q HA 0.527 4.867 4.340 0.001 0.000 0.271 303 Q C -0.668 175.339 176.000 0.011 0.000 1.067 303 Q CA -0.253 55.552 55.803 0.004 0.000 0.839 303 Q CB 1.059 29.796 28.738 -0.002 0.000 1.354 303 Q HN 0.896 nan 8.270 nan 0.000 0.447 304 D N 0.329 120.735 120.400 0.009 0.000 2.435 304 D HA 0.185 4.826 4.640 0.001 0.000 0.230 304 D C 0.169 176.467 176.300 -0.004 0.000 1.215 304 D CA 0.204 54.213 54.000 0.014 0.000 0.947 304 D CB 0.156 40.964 40.800 0.015 0.000 1.048 304 D HN 0.619 nan 8.370 nan 0.000 0.512 305 N N 0.561 119.256 118.700 -0.009 0.000 2.193 305 N HA 0.076 4.817 4.740 0.001 0.000 0.210 305 N C -0.565 174.898 175.510 -0.077 0.000 1.215 305 N CA -0.424 52.603 53.050 -0.038 0.000 0.901 305 N CB 0.616 39.083 38.487 -0.034 0.000 1.060 305 N HN 0.110 nan 8.380 nan 0.000 0.508 306 S N -0.229 115.423 115.700 -0.079 0.000 2.689 306 S HA 0.687 5.157 4.470 0.001 0.000 0.306 306 S C -0.563 173.922 174.600 -0.193 0.000 1.104 306 S CA -0.965 57.121 58.200 -0.191 0.000 0.973 306 S CB 2.145 65.171 63.200 -0.290 0.000 1.121 306 S HN -0.018 nan 8.310 nan 0.000 0.523 307 R N -0.090 120.201 120.500 -0.347 0.000 2.725 307 R HA 0.582 4.923 4.340 0.001 0.000 0.277 307 R C -1.889 174.127 176.300 -0.474 0.000 0.987 307 R CA -0.595 55.372 56.100 -0.222 0.000 0.901 307 R CB 1.319 31.530 30.300 -0.147 0.000 1.207 307 R HN 0.658 nan 8.270 nan 0.000 0.463 308 F N 0.186 120.154 119.950 0.030 0.000 2.508 308 F HA 0.363 4.891 4.527 0.001 0.000 0.325 308 F C 0.591 176.420 175.800 0.048 0.000 1.090 308 F CA -0.936 57.094 58.000 0.050 0.000 0.945 308 F CB 1.728 40.752 39.000 0.040 0.000 1.156 308 F HN 0.012 nan 8.300 nan 0.000 0.463 309 V N 4.399 124.406 119.914 0.155 0.000 2.694 309 V HA -0.104 4.017 4.120 0.001 0.000 0.306 309 V C 0.532 176.688 176.094 0.104 0.000 1.054 309 V CA -0.091 62.263 62.300 0.090 0.000 1.161 309 V CB 0.249 32.074 31.823 0.003 0.000 0.916 309 V HN 0.449 nan 8.190 nan 0.000 0.490 310 I N 5.631 126.247 120.570 0.076 0.000 2.775 310 I HA 0.001 4.171 4.170 0.001 0.000 0.290 310 I C 1.226 177.388 176.117 0.074 0.000 1.203 310 I CA 0.647 61.992 61.300 0.075 0.000 1.433 310 I CB 0.046 38.083 38.000 0.061 0.000 1.354 310 I HN 0.563 nan 8.210 nan 0.000 0.579 311 R N 3.995 124.553 120.500 0.097 0.000 2.623 311 R HA -0.012 4.329 4.340 0.001 0.000 0.271 311 R C -0.172 176.207 176.300 0.132 0.000 1.043 311 R CA -0.162 56.020 56.100 0.138 0.000 1.083 311 R CB 0.199 30.597 30.300 0.163 0.000 0.974 311 R HN 0.487 nan 8.270 nan 0.000 0.436 312 D N 2.348 122.840 120.400 0.155 0.000 2.441 312 D HA 0.056 4.697 4.640 0.001 0.000 0.221 312 D C 0.388 176.841 176.300 0.255 0.000 1.156 312 D CA -0.062 54.019 54.000 0.134 0.000 0.896 312 D CB 0.550 41.368 40.800 0.029 0.000 1.028 312 D HN 0.345 nan 8.370 nan 0.000 0.509 313 R N 2.393 123.016 120.500 0.204 0.000 2.313 313 R HA 0.091 4.432 4.340 0.001 0.000 0.199 313 R C 0.753 177.165 176.300 0.188 0.000 0.958 313 R CA 0.062 56.293 56.100 0.219 0.000 1.047 313 R CB 0.361 30.748 30.300 0.145 0.000 0.955 313 R HN 0.282 nan 8.270 nan 0.000 0.481 314 N N -0.521 118.286 118.700 0.179 0.000 2.299 314 N HA -0.086 4.655 4.740 0.001 0.000 0.187 314 N C 0.731 176.364 175.510 0.205 0.000 1.099 314 N CA 0.346 53.489 53.050 0.156 0.000 0.867 314 N CB 0.269 38.832 38.487 0.126 0.000 0.974 314 N HN 0.417 nan 8.380 nan 0.000 0.477 315 W N 1.303 122.596 121.300 -0.012 0.000 2.574 315 W HA 0.042 4.702 4.660 -0.001 0.000 0.282 315 W C 0.272 176.733 176.519 -0.096 0.000 1.197 315 W CA 0.465 57.760 57.345 -0.083 0.000 1.376 315 W CB -0.032 29.327 29.460 -0.169 0.000 1.091 315 W HN -0.021 nan 8.180 nan 0.000 0.569 316 H N 1.648 120.808 119.070 0.150 0.000 2.671 316 H HA 0.106 4.663 4.556 0.002 0.000 0.372 316 H C -1.796 173.540 175.328 0.014 0.000 1.227 316 H CA -0.965 55.119 56.048 0.060 0.000 1.426 316 H CB 0.015 29.846 29.762 0.116 0.000 1.480 316 H HN -0.112 nan 8.280 nan 0.000 0.611 317 P HA 0.046 nan 4.420 nan 0.000 0.275 317 P C -0.018 177.343 177.300 0.102 0.000 1.227 317 P CA -0.492 62.658 63.100 0.083 0.000 0.781 317 P CB 1.205 32.951 31.700 0.078 0.000 0.906 318 K N 1.723 122.171 120.400 0.080 0.000 2.136 318 K HA 0.254 4.575 4.320 0.001 0.000 0.237 318 K C 1.610 178.253 176.600 0.071 0.000 1.048 318 K CA -0.289 56.043 56.287 0.074 0.000 0.880 318 K CB -0.232 32.303 32.500 0.058 0.000 1.105 318 K HN 0.444 nan 8.250 nan 0.000 0.507 319 A N 0.518 123.371 122.820 0.054 0.000 1.855 319 A HA -0.094 4.227 4.320 0.001 0.000 0.215 319 A C 0.770 178.373 177.584 0.032 0.000 1.191 319 A CA 1.016 53.078 52.037 0.042 0.000 0.613 319 A CB -0.254 18.762 19.000 0.027 0.000 0.829 319 A HN 0.395 nan 8.150 nan 0.000 0.442 320 L N 1.975 123.215 121.223 0.028 0.000 2.268 320 L HA 0.461 4.802 4.340 0.001 0.000 0.289 320 L C -0.171 176.719 176.870 0.033 0.000 1.064 320 L CA 0.648 55.498 54.840 0.016 0.000 0.824 320 L CB 0.634 42.699 42.059 0.010 0.000 1.202 320 L HN 0.254 nan 8.230 nan 0.000 0.433 321 T N 2.699 117.279 114.554 0.043 0.000 3.141 321 T HA 0.423 4.773 4.350 0.001 0.000 0.377 321 T C -2.065 172.678 174.700 0.073 0.000 1.258 321 T CA -1.483 60.662 62.100 0.075 0.000 1.263 321 T CB 1.017 69.964 68.868 0.131 0.000 1.066 321 T HN 0.387 nan 8.240 nan 0.000 0.546 322 P HA -0.090 nan 4.420 nan 0.000 0.217 322 P C 1.090 178.421 177.300 0.052 0.000 1.148 322 P CA 0.944 64.061 63.100 0.028 0.000 0.828 322 P CB 0.130 31.837 31.700 0.013 0.000 0.783 323 D N -2.335 118.111 120.400 0.077 0.000 2.221 323 D HA -0.152 4.489 4.640 0.001 0.000 0.204 323 D C 0.413 176.824 176.300 0.184 0.000 0.982 323 D CA 0.896 54.946 54.000 0.085 0.000 0.857 323 D CB -0.561 40.284 40.800 0.074 0.000 0.934 323 D HN 0.200 nan 8.370 nan 0.000 0.475 324 Y N 1.977 122.312 120.300 0.059 0.000 2.595 324 Y HA 0.188 4.739 4.550 0.001 0.000 0.347 324 Y C 1.022 176.971 175.900 0.081 0.000 1.025 324 Y CA -1.043 57.129 58.100 0.120 0.000 1.295 324 Y CB -0.081 38.462 38.460 0.138 0.000 1.147 324 Y HN -0.249 nan 8.280 nan 0.000 0.515 325 K N 1.782 122.243 120.400 0.101 0.000 2.044 325 K HA -0.159 4.161 4.320 0.001 0.000 0.210 325 K C 1.557 178.069 176.600 -0.146 0.000 1.049 325 K CA 2.237 58.504 56.287 -0.034 0.000 0.927 325 K CB -0.059 32.428 32.500 -0.022 0.000 0.713 325 K HN 0.569 nan 8.250 nan 0.000 0.443 326 T N 0.690 115.109 114.554 -0.225 0.000 2.977 326 T HA -0.116 4.235 4.350 0.001 0.000 0.271 326 T C 1.936 176.419 174.700 -0.361 0.000 1.105 326 T CA 1.455 63.403 62.100 -0.253 0.000 1.116 326 T CB -0.230 68.534 68.868 -0.172 0.000 0.878 326 T HN 0.378 nan 8.240 nan 0.000 0.509 327 S N 0.717 116.091 115.700 -0.543 0.000 2.496 327 S HA 0.092 4.562 4.470 0.001 0.000 0.224 327 S C 1.939 176.442 174.600 -0.162 0.000 0.996 327 S CA -0.011 57.975 58.200 -0.358 0.000 0.927 327 S CB -0.616 62.383 63.200 -0.335 0.000 0.774 327 S HN 0.477 nan 8.310 nan 0.000 0.524 328 I N 2.268 122.759 120.570 -0.132 0.000 2.099 328 I HA -0.188 3.982 4.170 0.001 0.000 0.239 328 I C 3.013 179.097 176.117 -0.054 0.000 1.066 328 I CA 1.603 62.861 61.300 -0.070 0.000 1.324 328 I CB -0.551 37.417 38.000 -0.054 0.000 1.037 328 I HN 0.465 nan 8.210 nan 0.000 0.401 329 A N 0.238 123.023 122.820 -0.058 0.000 2.067 329 A HA -0.020 4.301 4.320 0.001 0.000 0.217 329 A C 1.873 179.434 177.584 -0.038 0.000 1.156 329 A CA 0.760 52.773 52.037 -0.040 0.000 0.683 329 A CB -0.310 18.669 19.000 -0.035 0.000 0.808 329 A HN 0.361 nan 8.150 nan 0.000 0.455 330 R N 0.657 121.124 120.500 -0.055 0.000 2.702 330 R HA 0.199 4.540 4.340 0.001 0.000 0.314 330 R C -0.586 175.695 176.300 -0.033 0.000 1.152 330 R CA 0.318 56.394 56.100 -0.041 0.000 1.097 330 R CB 0.240 30.513 30.300 -0.045 0.000 1.343 330 R HN 0.493 nan 8.270 nan 0.000 0.575 331 S N -0.341 115.342 115.700 -0.028 0.000 2.566 331 S HA 0.649 5.120 4.470 0.001 0.000 0.298 331 S C -2.604 171.993 174.600 -0.006 0.000 1.083 331 S CA -1.750 56.442 58.200 -0.012 0.000 0.978 331 S CB 2.205 65.398 63.200 -0.012 0.000 1.073 331 S HN -0.126 nan 8.310 nan 0.000 0.491 332 P HA 0.493 nan 4.420 nan 0.000 0.277 332 P C 0.272 177.574 177.300 0.004 0.000 1.240 332 P CA -0.757 62.345 63.100 0.003 0.000 0.798 332 P CB 0.588 32.292 31.700 0.007 0.000 0.979 333 R N 0.037 120.539 120.500 0.004 0.000 2.282 333 R HA 0.165 4.506 4.340 0.001 0.000 0.195 333 R C 0.361 176.665 176.300 0.007 0.000 0.909 333 R CA 0.420 56.523 56.100 0.005 0.000 1.039 333 R CB 0.219 30.521 30.300 0.002 0.000 1.015 333 R HN 0.558 nan 8.270 nan 0.000 0.513 334 Q N 0.166 119.971 119.800 0.008 0.000 2.221 334 Q HA 0.461 4.802 4.340 0.001 0.000 0.242 334 Q C -0.357 175.650 176.000 0.012 0.000 0.940 334 Q CA -0.457 55.351 55.803 0.009 0.000 0.896 334 Q CB 1.387 30.130 28.738 0.008 0.000 1.226 334 Q HN 0.056 nan 8.270 nan 0.000 0.463 335 A N 1.687 124.515 122.820 0.013 0.000 2.445 335 A HA 0.267 4.588 4.320 0.001 0.000 0.242 335 A C 0.079 177.673 177.584 0.016 0.000 1.075 335 A CA -0.370 51.676 52.037 0.016 0.000 0.777 335 A CB 0.068 19.078 19.000 0.017 0.000 1.013 335 A HN 0.680 nan 8.150 nan 0.000 0.493 336 L N 2.019 123.253 121.223 0.018 0.000 2.453 336 L HA 0.096 4.437 4.340 0.001 0.000 0.272 336 L C -0.154 176.727 176.870 0.018 0.000 1.182 336 L CA -0.236 54.615 54.840 0.018 0.000 0.858 336 L CB 0.710 42.782 42.059 0.021 0.000 1.120 336 L HN 0.438 nan 8.230 nan 0.000 0.474 337 V N 3.167 123.091 119.914 0.016 0.000 2.432 337 V HA 0.069 4.190 4.120 0.001 0.000 0.271 337 V C 0.616 176.722 176.094 0.019 0.000 1.046 337 V CA -0.193 62.117 62.300 0.017 0.000 0.945 337 V CB 1.238 33.070 31.823 0.014 0.000 0.992 337 V HN 0.764 nan 8.190 nan 0.000 0.471 338 S N 6.343 122.056 115.700 0.022 0.000 2.531 338 S HA 0.561 5.031 4.470 0.001 0.000 0.279 338 S C -0.129 174.485 174.600 0.024 0.000 1.305 338 S CA -0.229 57.986 58.200 0.025 0.000 1.058 338 S CB 0.037 63.253 63.200 0.027 0.000 0.899 338 S HN 0.666 nan 8.310 nan 0.000 0.493 339 I N 1.470 122.055 120.570 0.026 0.000 2.769 339 I HA 0.660 4.831 4.170 0.001 0.000 0.298 339 I C -2.579 173.557 176.117 0.031 0.000 1.128 339 I CA -2.518 58.797 61.300 0.026 0.000 1.031 339 I CB 1.845 39.858 38.000 0.022 0.000 1.235 339 I HN 0.346 nan 8.210 nan 0.000 0.423 340 P HA 0.223 nan 4.420 nan 0.000 0.275 340 P C -0.986 176.339 177.300 0.042 0.000 1.228 340 P CA -0.176 62.946 63.100 0.037 0.000 0.786 340 P CB 0.848 32.568 31.700 0.034 0.000 0.927 341 Q N 0.964 120.796 119.800 0.054 0.000 2.247 341 Q HA 0.212 4.553 4.340 0.001 0.000 0.288 341 Q C 0.586 176.616 176.000 0.051 0.000 1.079 341 Q CA 0.319 56.162 55.803 0.066 0.000 0.932 341 Q CB 0.234 29.031 28.738 0.099 0.000 1.133 341 Q HN 0.614 nan 8.270 nan 0.000 0.377 342 S N 1.576 117.303 115.700 0.045 0.000 2.798 342 S HA 0.385 4.856 4.470 0.001 0.000 0.312 342 S C 0.792 175.416 174.600 0.040 0.000 1.122 342 S CA -0.946 57.275 58.200 0.035 0.000 0.949 342 S CB 0.542 63.758 63.200 0.026 0.000 1.235 342 S HN 0.742 nan 8.310 nan 0.000 0.552 343 I N 0.964 121.552 120.570 0.030 0.000 2.502 343 I HA -0.178 3.992 4.170 0.001 0.000 0.258 343 I C 1.881 178.013 176.117 0.025 0.000 1.172 343 I CA 1.221 62.538 61.300 0.029 0.000 1.430 343 I CB -0.262 37.749 38.000 0.018 0.000 1.086 343 I HN 0.709 nan 8.210 nan 0.000 0.440 344 S N 0.325 116.037 115.700 0.020 0.000 2.395 344 S HA -0.114 4.357 4.470 0.001 0.000 0.225 344 S C 1.604 176.209 174.600 0.008 0.000 1.027 344 S CA 1.075 59.282 58.200 0.011 0.000 0.965 344 S CB -0.022 63.183 63.200 0.009 0.000 0.812 344 S HN 0.473 nan 8.310 nan 0.000 0.482 345 E N 0.669 120.880 120.200 0.017 0.000 2.371 345 E HA 0.004 4.355 4.350 0.001 0.000 0.194 345 E C 1.641 178.248 176.600 0.011 0.000 1.012 345 E CA 0.959 57.364 56.400 0.008 0.000 0.860 345 E CB -0.009 29.704 29.700 0.023 0.000 0.811 345 E HN 0.576 nan 8.360 nan 0.000 0.502 346 T N -2.089 112.506 114.554 0.070 0.000 3.176 346 T HA 0.183 4.534 4.350 0.001 0.000 0.263 346 T C 0.427 175.211 174.700 0.139 0.000 1.021 346 T CA -0.067 62.134 62.100 0.168 0.000 0.905 346 T CB -0.196 68.829 68.868 0.261 0.000 1.057 346 T HN 0.078 nan 8.240 nan 0.000 0.558 347 T N -2.482 112.098 114.554 0.043 0.000 2.865 347 T HA 0.834 5.185 4.350 0.001 0.000 0.294 347 T C -0.246 174.441 174.700 -0.022 0.000 1.119 347 T CA -0.476 61.637 62.100 0.022 0.000 1.007 347 T CB 1.901 70.776 68.868 0.012 0.000 1.225 347 T HN 0.669 nan 8.240 nan 0.000 0.515 348 G N 0.565 109.342 108.800 -0.038 0.000 2.451 348 G HA2 0.624 4.585 3.960 0.001 0.000 0.292 348 G HA3 0.624 4.585 3.960 0.001 0.000 0.292 348 G C -3.151 171.684 174.900 -0.110 0.000 1.427 348 G CA -0.972 44.094 45.100 -0.058 0.000 0.792 348 G HN 0.814 nan 8.290 nan 0.000 0.498 349 P HA 0.173 nan 4.420 nan 0.000 0.265 349 P C -0.853 176.112 177.300 -0.558 0.000 1.193 349 P CA -0.260 62.575 63.100 -0.443 0.000 0.765 349 P CB 0.827 32.121 31.700 -0.677 0.000 0.823 350 N N 2.042 120.426 118.700 -0.525 0.000 2.419 350 N HA 0.172 4.912 4.740 0.001 0.000 0.277 350 N C -0.600 174.615 175.510 -0.491 0.000 1.006 350 N CA -0.578 52.249 53.050 -0.372 0.000 0.923 350 N CB 0.268 38.629 38.487 -0.210 0.000 1.140 350 N HN 0.189 nan 8.380 nan 0.000 0.488 351 F N 1.338 121.286 119.950 -0.004 0.000 2.639 351 F HA 0.245 4.773 4.527 0.001 0.000 0.300 351 F C 2.018 177.863 175.800 0.076 0.000 1.109 351 F CA -0.368 57.652 58.000 0.034 0.000 1.335 351 F CB 0.254 39.326 39.000 0.119 0.000 1.014 351 F HN 0.420 nan 8.300 nan 0.000 0.537 352 S N -0.625 115.136 115.700 0.103 0.000 2.420 352 S HA -0.227 4.244 4.470 0.001 0.000 0.237 352 S C 1.476 176.193 174.600 0.194 0.000 1.023 352 S CA 1.502 59.762 58.200 0.100 0.000 0.991 352 S CB -0.491 62.651 63.200 -0.096 0.000 0.792 352 S HN 0.602 nan 8.310 nan 0.000 0.488 353 H N -0.978 118.165 119.070 0.122 0.000 2.551 353 H HA 0.286 4.843 4.556 0.001 0.000 0.271 353 H C 0.193 175.526 175.328 0.008 0.000 0.984 353 H CA -0.774 55.312 56.048 0.063 0.000 1.164 353 H CB 0.222 30.001 29.762 0.027 0.000 1.437 353 H HN 0.165 nan 8.280 nan 0.000 0.550 354 L N 1.725 122.986 121.223 0.064 0.000 2.485 354 L HA 0.138 4.478 4.340 0.001 0.000 0.275 354 L C 0.884 177.547 176.870 -0.344 0.000 1.207 354 L CA 0.191 54.918 54.840 -0.187 0.000 0.855 354 L CB 0.583 42.453 42.059 -0.316 0.000 1.114 354 L HN 0.101 nan 8.230 nan 0.000 0.485 355 G N 4.787 113.415 108.800 -0.287 0.000 2.448 355 G HA2 0.328 4.289 3.960 0.001 0.000 0.309 355 G HA3 0.328 4.289 3.960 0.001 0.000 0.309 355 G C -0.709 174.035 174.900 -0.260 0.000 1.027 355 G CA -0.425 44.560 45.100 -0.191 0.000 1.104 355 G HN 0.440 nan 8.290 nan 0.000 0.428 356 F N 2.060 122.037 119.950 0.045 0.000 2.438 356 F HA 0.396 4.924 4.527 0.002 0.000 0.356 356 F C 1.405 177.218 175.800 0.022 0.000 1.099 356 F CA -0.478 57.544 58.000 0.038 0.000 1.185 356 F CB 1.182 40.206 39.000 0.040 0.000 1.115 356 F HN 0.509 nan 8.300 nan 0.000 0.526 357 G N 1.427 110.346 108.800 0.197 0.000 2.484 357 G HA2 0.283 4.244 3.960 0.001 0.000 0.235 357 G HA3 0.283 4.244 3.960 0.001 0.000 0.235 357 G C 0.825 175.783 174.900 0.097 0.000 1.282 357 G CA -0.054 45.107 45.100 0.101 0.000 0.857 357 G HN 0.939 nan 8.290 nan 0.000 0.571 358 A N 1.277 124.061 122.820 -0.059 0.000 2.015 358 A HA -0.023 4.298 4.320 0.001 0.000 0.219 358 A C 1.599 179.177 177.584 -0.010 0.000 1.163 358 A CA 1.105 53.083 52.037 -0.099 0.000 0.646 358 A CB -0.240 18.619 19.000 -0.236 0.000 0.806 358 A HN 0.663 nan 8.150 nan 0.000 0.448 359 H N -0.278 118.907 119.070 0.192 0.000 2.537 359 H HA 0.151 4.708 4.556 0.001 0.000 0.295 359 H C 0.275 175.719 175.328 0.194 0.000 1.054 359 H CA -0.216 55.926 56.048 0.156 0.000 1.156 359 H CB -0.081 29.729 29.762 0.080 0.000 1.468 359 H HN 0.379 nan 8.280 nan 0.000 0.551 360 D N 0.053 120.684 120.400 0.385 0.000 2.309 360 D HA -0.111 4.530 4.640 0.001 0.000 0.212 360 D C 1.480 178.017 176.300 0.394 0.000 0.968 360 D CA 1.016 55.219 54.000 0.338 0.000 0.882 360 D CB 0.023 41.031 40.800 0.346 0.000 0.918 360 D HN 0.773 nan 8.370 nan 0.000 0.503 361 H N -3.083 116.137 119.070 0.251 0.000 2.674 361 H HA 0.310 4.867 4.556 0.001 0.000 0.274 361 H C -0.372 175.171 175.328 0.357 0.000 1.121 361 H CA -0.526 55.738 56.048 0.359 0.000 1.132 361 H CB 0.454 30.256 29.762 0.067 0.000 1.606 361 H HN -0.230 nan 8.280 nan 0.000 0.558 362 D N 1.344 121.644 120.400 -0.166 0.000 2.432 362 D HA 0.094 4.734 4.640 0.001 0.000 0.265 362 D C 0.509 176.824 176.300 0.025 0.000 1.160 362 D CA -0.510 53.399 54.000 -0.152 0.000 0.911 362 D CB 0.991 41.631 40.800 -0.267 0.000 1.052 362 D HN 0.229 nan 8.370 nan 0.000 0.508 363 L N 2.760 124.038 121.223 0.092 0.000 2.450 363 L HA -0.091 4.250 4.340 0.001 0.000 0.224 363 L C 1.998 178.965 176.870 0.161 0.000 1.149 363 L CA 0.700 55.590 54.840 0.084 0.000 0.816 363 L CB -0.183 41.941 42.059 0.108 0.000 0.932 363 L HN 0.426 nan 8.230 nan 0.000 0.449 364 L N -1.382 119.924 121.223 0.139 0.000 2.179 364 L HA -0.030 4.311 4.340 0.001 0.000 0.208 364 L C 1.765 178.690 176.870 0.092 0.000 1.096 364 L CA 1.530 56.454 54.840 0.141 0.000 0.779 364 L CB -0.361 41.745 42.059 0.079 0.000 0.922 364 L HN 0.198 nan 8.230 nan 0.000 0.443 365 L N -0.297 120.940 121.223 0.023 0.000 2.808 365 L HA 0.175 4.516 4.340 0.001 0.000 0.246 365 L C 1.038 177.945 176.870 0.062 0.000 1.153 365 L CA -0.019 54.814 54.840 -0.011 0.000 0.956 365 L CB -0.268 41.668 42.059 -0.206 0.000 1.270 365 L HN 0.307 nan 8.230 nan 0.000 0.528 366 N N -0.445 118.323 118.700 0.113 0.000 2.270 366 N HA -0.090 4.651 4.740 0.001 0.000 0.198 366 N C 0.903 176.513 175.510 0.166 0.000 1.117 366 N CA 0.067 53.205 53.050 0.147 0.000 0.845 366 N CB 0.097 38.678 38.487 0.157 0.000 0.980 366 N HN 0.310 nan 8.380 nan 0.000 0.486 367 F N 0.806 120.749 119.950 -0.010 0.000 2.711 367 F HA 0.380 4.908 4.527 0.002 0.000 0.296 367 F C 0.230 176.035 175.800 0.009 0.000 1.096 367 F CA -0.641 57.345 58.000 -0.024 0.000 1.280 367 F CB -0.076 38.879 39.000 -0.076 0.000 1.060 367 F HN -0.029 nan 8.300 nan 0.000 0.608 368 N N 2.550 121.266 118.700 0.028 0.000 1.368 368 N HA -0.265 4.476 4.740 0.001 0.000 0.392 368 N C -0.409 175.043 175.510 -0.097 0.000 1.170 368 N CA 0.809 53.861 53.050 0.004 0.000 0.768 368 N CB -0.109 38.396 38.487 0.031 0.000 0.970 368 N HN 0.490 nan 8.380 nan 0.000 0.550 369 N N 2.459 121.135 118.700 -0.041 0.000 2.299 369 N HA 0.157 4.898 4.740 0.001 0.000 0.246 369 N C 0.872 176.384 175.510 0.003 0.000 1.254 369 N CA 0.589 53.611 53.050 -0.048 0.000 0.879 369 N CB 1.239 39.691 38.487 -0.059 0.000 1.214 369 N HN 0.796 nan 8.380 nan 0.000 0.510 370 G N -0.579 108.230 108.800 0.016 0.000 2.705 370 G HA2 -0.107 3.854 3.960 0.001 0.000 0.193 370 G HA3 -0.107 3.854 3.960 0.001 0.000 0.193 370 G C 0.285 175.205 174.900 0.033 0.000 1.015 370 G CA -0.092 45.021 45.100 0.022 0.000 0.743 370 G HN 0.569 nan 8.290 nan 0.000 0.476 371 G N -0.683 108.148 108.800 0.052 0.000 2.947 371 G HA2 0.665 4.626 3.960 0.001 0.000 0.293 371 G HA3 0.665 4.626 3.960 0.001 0.000 0.293 371 G C -1.649 173.293 174.900 0.070 0.000 1.243 371 G CA -0.630 44.501 45.100 0.052 0.000 0.802 371 G HN 0.534 nan 8.290 nan 0.000 0.560 372 L N 1.596 122.855 121.223 0.061 0.000 2.334 372 L HA 0.570 4.911 4.340 0.001 0.000 0.275 372 L C -1.946 174.970 176.870 0.076 0.000 1.036 372 L CA -2.196 52.684 54.840 0.066 0.000 0.807 372 L CB 1.081 43.164 42.059 0.041 0.000 1.231 372 L HN 0.235 nan 8.230 nan 0.000 0.438 373 P HA 0.340 nan 4.420 nan 0.000 0.276 373 P C -0.488 176.804 177.300 -0.013 0.000 1.252 373 P CA -0.356 62.781 63.100 0.062 0.000 0.802 373 P CB 0.749 32.494 31.700 0.074 0.000 1.035 374 I N 0.175 120.712 120.570 -0.056 0.000 2.440 374 I HA 0.626 4.796 4.170 0.001 0.000 0.294 374 I C 0.870 176.911 176.117 -0.126 0.000 0.995 374 I CA 0.574 61.834 61.300 -0.068 0.000 1.306 374 I CB 0.746 38.717 38.000 -0.049 0.000 1.407 374 I HN 0.597 nan 8.210 nan 0.000 0.501 375 G N 4.064 112.805 108.800 -0.098 0.000 2.357 375 G HA2 -0.060 3.901 3.960 0.001 0.000 0.643 375 G HA3 -0.060 3.901 3.960 0.001 0.000 0.643 375 G C -1.145 173.700 174.900 -0.091 0.000 1.358 375 G CA -1.072 43.956 45.100 -0.120 0.000 0.986 375 G HN 0.580 nan 8.290 nan 0.000 0.620 376 E N 0.583 120.728 120.200 -0.091 0.000 2.493 376 E HA 0.221 4.572 4.350 0.001 0.000 0.255 376 E C 0.720 177.304 176.600 -0.028 0.000 0.999 376 E CA 0.351 56.719 56.400 -0.054 0.000 0.934 376 E CB 0.481 30.145 29.700 -0.060 0.000 0.940 376 E HN 0.429 nan 8.360 nan 0.000 0.473 377 R N 3.232 123.734 120.500 0.002 0.000 2.340 377 R HA 0.425 4.766 4.340 0.001 0.000 0.300 377 R C 0.173 176.518 176.300 0.075 0.000 1.069 377 R CA -0.016 56.103 56.100 0.032 0.000 0.984 377 R CB 0.311 30.629 30.300 0.029 0.000 1.003 377 R HN 0.522 nan 8.270 nan 0.000 0.459 378 I N -1.256 119.387 120.570 0.121 0.000 3.102 378 I HA 0.529 4.700 4.170 0.001 0.000 0.310 378 I C -0.890 175.353 176.117 0.211 0.000 1.246 378 I CA -1.271 60.141 61.300 0.186 0.000 0.979 378 I CB 2.033 40.222 38.000 0.315 0.000 1.267 378 I HN 0.388 nan 8.210 nan 0.000 0.451 379 I N 2.988 123.692 120.570 0.222 0.000 2.404 379 I HA 0.469 4.640 4.170 0.001 0.000 0.293 379 I C -0.795 175.508 176.117 0.311 0.000 0.992 379 I CA -1.105 60.330 61.300 0.226 0.000 1.149 379 I CB 2.099 40.187 38.000 0.145 0.000 1.315 379 I HN 0.273 nan 8.210 nan 0.000 0.446 380 V N 5.936 126.076 119.914 0.376 0.000 2.334 380 V HA 0.756 4.877 4.120 0.001 0.000 0.281 380 V C 0.114 176.444 176.094 0.395 0.000 1.016 380 V CA -0.272 62.300 62.300 0.452 0.000 0.832 380 V CB 1.034 33.195 31.823 0.563 0.000 0.999 380 V HN 0.856 nan 8.190 nan 0.000 0.439 381 A N 3.644 126.584 122.820 0.201 0.000 2.527 381 A HA 1.086 5.407 4.320 0.001 0.000 0.293 381 A C -0.002 177.436 177.584 -0.244 0.000 1.117 381 A CA -0.082 51.870 52.037 -0.142 0.000 0.723 381 A CB 2.249 21.214 19.000 -0.059 0.000 1.313 381 A HN 1.444 nan 8.150 nan 0.000 0.411 382 G N -0.455 108.010 108.800 -0.558 0.000 2.325 382 G HA2 0.526 4.487 3.960 0.001 0.000 0.295 382 G HA3 0.526 4.487 3.960 0.001 0.000 0.295 382 G C -1.547 173.206 174.900 -0.244 0.000 1.274 382 G CA -0.572 44.385 45.100 -0.240 0.000 0.857 382 G HN 0.809 nan 8.290 nan 0.000 0.499 383 R N -0.983 119.425 120.500 -0.153 0.000 2.744 383 R HA 0.670 5.011 4.340 0.001 0.000 0.279 383 R C -1.414 174.825 176.300 -0.102 0.000 0.977 383 R CA -0.630 55.268 56.100 -0.336 0.000 0.906 383 R CB 2.370 32.335 30.300 -0.557 0.000 1.197 383 R HN 0.403 nan 8.270 nan 0.000 0.463 384 V N 5.183 125.055 119.914 -0.071 0.000 2.311 384 V HA 0.290 4.411 4.120 0.001 0.000 0.275 384 V C 0.123 176.182 176.094 -0.058 0.000 1.022 384 V CA -0.559 61.723 62.300 -0.029 0.000 0.830 384 V CB 1.031 32.870 31.823 0.028 0.000 1.012 384 V HN 0.562 nan 8.190 nan 0.000 0.452 385 V N 1.966 121.844 119.914 -0.061 0.000 3.096 385 V HA 0.829 4.949 4.120 0.001 0.000 0.319 385 V C -0.235 175.859 176.094 0.001 0.000 1.103 385 V CA -0.721 61.559 62.300 -0.034 0.000 1.016 385 V CB 2.145 33.940 31.823 -0.046 0.000 1.090 385 V HN 0.756 nan 8.190 nan 0.000 0.449 386 D N 0.956 121.378 120.400 0.037 0.000 2.529 386 D HA 0.237 4.878 4.640 0.001 0.000 0.273 386 D C 0.690 176.990 176.300 0.000 0.000 1.197 386 D CA -0.444 53.591 54.000 0.058 0.000 1.070 386 D CB 1.021 41.900 40.800 0.132 0.000 1.134 386 D HN 0.630 nan 8.370 nan 0.000 0.590 387 Q N -1.365 118.391 119.800 -0.075 0.000 2.437 387 Q HA -0.092 4.249 4.340 0.001 0.000 0.210 387 Q C 0.970 176.795 176.000 -0.292 0.000 0.972 387 Q CA 0.949 56.623 55.803 -0.215 0.000 0.903 387 Q CB -0.266 28.286 28.738 -0.310 0.000 0.967 387 Q HN 0.518 nan 8.270 nan 0.000 0.486 388 Y N -0.735 119.551 120.300 -0.023 0.000 2.500 388 Y HA 0.157 4.708 4.550 0.002 0.000 0.270 388 Y C 1.528 177.414 175.900 -0.023 0.000 1.134 388 Y CA 0.414 58.499 58.100 -0.025 0.000 1.293 388 Y CB 0.940 39.386 38.460 -0.023 0.000 1.063 388 Y HN 0.201 nan 8.280 nan 0.000 0.534 389 G N 0.662 109.515 108.800 0.089 0.000 2.134 389 G HA2 -0.259 3.702 3.960 0.001 0.000 0.209 389 G HA3 -0.259 3.702 3.960 0.001 0.000 0.209 389 G C 0.091 175.020 174.900 0.048 0.000 0.993 389 G CA -0.208 44.917 45.100 0.042 0.000 0.669 389 G HN 0.248 nan 8.290 nan 0.000 0.519 390 K N 1.326 121.772 120.400 0.076 0.000 2.205 390 K HA 0.493 4.814 4.320 0.001 0.000 0.279 390 K C -2.212 174.402 176.600 0.025 0.000 1.027 390 K CA -1.953 54.364 56.287 0.050 0.000 0.932 390 K CB 1.509 34.051 32.500 0.069 0.000 1.032 390 K HN 0.041 nan 8.250 nan 0.000 0.466 391 P HA -0.008 nan 4.420 nan 0.000 0.268 391 P C -0.635 176.667 177.300 0.003 0.000 1.205 391 P CA -0.256 62.827 63.100 -0.027 0.000 0.771 391 P CB 0.738 32.415 31.700 -0.038 0.000 0.858 392 V N 5.875 125.790 119.914 0.002 0.000 2.270 392 V HA 0.193 4.313 4.120 0.001 0.000 0.263 392 V C -1.714 174.401 176.094 0.035 0.000 1.066 392 V CA -1.747 60.574 62.300 0.036 0.000 0.857 392 V CB 0.501 32.354 31.823 0.050 0.000 1.099 392 V HN 0.566 nan 8.190 nan 0.000 0.476 393 P HA 0.142 nan 4.420 nan 0.000 0.273 393 P C -0.047 177.289 177.300 0.060 0.000 1.250 393 P CA -0.422 62.704 63.100 0.044 0.000 0.793 393 P CB 0.150 31.874 31.700 0.041 0.000 1.011 394 N N -2.697 116.041 118.700 0.064 0.000 2.759 394 N HA -0.187 4.554 4.740 0.001 0.000 0.277 394 N C -0.202 175.378 175.510 0.116 0.000 0.982 394 N CA 0.913 54.014 53.050 0.084 0.000 0.833 394 N CB -1.680 36.859 38.487 0.086 0.000 0.927 394 N HN 0.427 nan 8.380 nan 0.000 0.573 395 T N -0.025 114.600 114.554 0.118 0.000 2.932 395 T HA 0.595 4.946 4.350 0.001 0.000 0.289 395 T C -0.679 174.118 174.700 0.162 0.000 1.039 395 T CA -0.887 61.307 62.100 0.157 0.000 1.024 395 T CB 1.037 69.976 68.868 0.119 0.000 1.090 395 T HN 0.256 nan 8.240 nan 0.000 0.496 396 L N 4.600 125.944 121.223 0.201 0.000 2.276 396 L HA 0.659 5.000 4.340 0.001 0.000 0.286 396 L C -1.007 175.910 176.870 0.077 0.000 1.061 396 L CA -0.142 54.761 54.840 0.105 0.000 0.807 396 L CB 0.993 43.004 42.059 -0.080 0.000 1.177 396 L HN 0.387 nan 8.230 nan 0.000 0.429 397 V N 5.133 125.103 119.914 0.092 0.000 2.409 397 V HA 0.484 4.605 4.120 0.001 0.000 0.291 397 V C -0.327 175.879 176.094 0.187 0.000 1.020 397 V CA -0.625 61.755 62.300 0.134 0.000 0.848 397 V CB 1.488 33.358 31.823 0.080 0.000 0.990 397 V HN 0.763 nan 8.190 nan 0.000 0.430 398 E N 4.691 124.952 120.200 0.101 0.000 2.222 398 E HA 0.782 5.132 4.350 0.001 0.000 0.267 398 E C -0.736 175.766 176.600 -0.164 0.000 0.884 398 E CA -0.721 55.704 56.400 0.042 0.000 0.764 398 E CB 2.303 32.056 29.700 0.090 0.000 1.169 398 E HN 0.749 nan 8.360 nan 0.000 0.413 399 M N 0.676 120.042 119.600 -0.390 0.000 2.593 399 M HA 0.794 5.275 4.480 0.001 0.000 0.290 399 M C -1.748 174.454 176.300 -0.163 0.000 1.244 399 M CA -0.676 54.224 55.300 -0.666 0.000 0.857 399 M CB 1.370 33.056 32.600 -1.523 0.000 1.738 399 M HN 0.532 nan 8.290 nan 0.000 0.461 400 W N 0.076 121.176 121.300 -0.333 0.000 3.213 400 W HA 0.822 5.484 4.660 0.002 0.000 0.318 400 W C -1.887 174.587 176.519 -0.075 0.000 1.248 400 W CA -0.528 56.703 57.345 -0.191 0.000 1.187 400 W CB 0.831 30.207 29.460 -0.140 0.000 1.403 400 W HN 1.147 nan 8.180 nan 0.000 0.556 401 Q N 1.452 121.301 119.800 0.083 0.000 2.738 401 Q HA 0.756 5.097 4.340 0.001 0.000 0.301 401 Q C -1.097 174.993 176.000 0.151 0.000 0.901 401 Q CA -1.223 54.593 55.803 0.023 0.000 0.756 401 Q CB 1.425 30.138 28.738 -0.041 0.000 1.463 401 Q HN 0.908 nan 8.270 nan 0.000 0.432 402 A N 1.179 124.065 122.820 0.111 0.000 2.267 402 A HA 0.469 4.790 4.320 0.001 0.000 0.271 402 A C -0.032 177.664 177.584 0.185 0.000 1.131 402 A CA 0.148 52.272 52.037 0.145 0.000 0.818 402 A CB -0.154 18.919 19.000 0.121 0.000 1.118 402 A HN 0.832 nan 8.150 nan 0.000 0.501 403 N N -1.020 117.730 118.700 0.084 0.000 2.431 403 N HA 0.382 5.123 4.740 0.001 0.000 0.289 403 N C 0.780 176.152 175.510 -0.230 0.000 1.277 403 N CA 0.179 53.088 53.050 -0.235 0.000 0.972 403 N CB 0.145 38.551 38.487 -0.134 0.000 1.143 403 N HN 0.620 nan 8.380 nan 0.000 0.578 404 A N -1.798 120.834 122.820 -0.313 0.000 2.178 404 A HA 0.104 4.425 4.320 0.001 0.000 0.218 404 A C 1.568 179.111 177.584 -0.068 0.000 1.157 404 A CA 1.462 53.386 52.037 -0.190 0.000 0.689 404 A CB -1.291 17.595 19.000 -0.191 0.000 0.787 404 A HN 0.834 nan 8.150 nan 0.000 0.465 405 G N -2.765 106.026 108.800 -0.016 0.000 3.228 405 G HA2 0.407 4.368 3.960 0.001 0.000 0.245 405 G HA3 0.407 4.368 3.960 0.001 0.000 0.245 405 G C 0.943 175.971 174.900 0.213 0.000 1.051 405 G CA 0.431 45.579 45.100 0.079 0.000 0.809 405 G HN 1.533 nan 8.290 nan 0.000 0.531 406 G N -0.277 108.626 108.800 0.172 0.000 2.130 406 G HA2 -0.209 3.752 3.960 0.001 0.000 0.216 406 G HA3 -0.209 3.752 3.960 0.001 0.000 0.216 406 G C 0.151 175.178 174.900 0.211 0.000 0.999 406 G CA 0.138 45.400 45.100 0.270 0.000 0.686 406 G HN 0.650 nan 8.290 nan 0.000 0.515 407 R N -0.368 120.212 120.500 0.133 0.000 2.474 407 R HA 0.711 5.052 4.340 0.001 0.000 0.295 407 R C 0.028 176.341 176.300 0.022 0.000 0.980 407 R CA -0.323 55.819 56.100 0.070 0.000 0.934 407 R CB 0.915 31.249 30.300 0.057 0.000 1.101 407 R HN 0.280 nan 8.270 nan 0.000 0.469 408 C N 4.038 123.316 119.300 -0.037 0.000 2.350 408 C HA 0.434 4.895 4.460 0.001 0.000 0.348 408 C C 0.432 175.439 174.990 0.029 0.000 1.260 408 C CA -0.637 58.382 59.018 0.001 0.000 1.966 408 C CB 0.296 28.017 27.740 -0.031 0.000 2.380 408 C HN 0.861 nan 8.230 nan 0.000 0.535 409 R N 3.797 124.308 120.500 0.018 0.000 2.853 409 R HA 0.138 4.478 4.340 0.001 0.000 0.238 409 R C -0.487 175.845 176.300 0.055 0.000 1.538 409 R CA 0.444 56.533 56.100 -0.018 0.000 1.166 409 R CB -0.618 29.595 30.300 -0.146 0.000 1.201 409 R HN 0.814 nan 8.270 nan 0.000 0.606 410 H N 1.684 120.727 119.070 -0.045 0.000 3.029 410 H HA 0.125 4.682 4.556 0.001 0.000 0.358 410 H C -0.057 175.254 175.328 -0.029 0.000 1.129 410 H CA -0.709 55.314 56.048 -0.042 0.000 1.230 410 H CB 1.515 31.247 29.762 -0.050 0.000 1.827 410 H HN 0.179 nan 8.280 nan 0.000 0.530 411 K N 2.358 122.853 120.400 0.159 0.000 2.059 411 K HA -0.163 4.158 4.320 0.001 0.000 0.212 411 K C 1.372 178.093 176.600 0.202 0.000 1.050 411 K CA 2.127 58.493 56.287 0.132 0.000 0.927 411 K CB -0.199 32.327 32.500 0.044 0.000 0.714 411 K HN 0.598 nan 8.250 nan 0.000 0.447 412 N N 0.483 119.406 118.700 0.372 0.000 2.573 412 N HA -0.112 4.629 4.740 0.001 0.000 0.187 412 N C -0.293 175.210 175.510 -0.011 0.000 1.107 412 N CA 0.158 53.265 53.050 0.094 0.000 0.918 412 N CB 0.032 38.494 38.487 -0.041 0.000 0.966 412 N HN 0.160 nan 8.380 nan 0.000 0.448 413 D N 0.746 121.148 120.400 0.003 0.000 2.365 413 D HA 0.082 4.723 4.640 0.001 0.000 0.237 413 D C 0.262 176.574 176.300 0.019 0.000 1.190 413 D CA -0.249 53.729 54.000 -0.036 0.000 0.867 413 D CB 0.487 41.249 40.800 -0.063 0.000 1.050 413 D HN -0.063 nan 8.370 nan 0.000 0.491 414 R N 3.178 123.697 120.500 0.031 0.000 2.388 414 R HA 0.030 4.371 4.340 0.001 0.000 0.247 414 R C 0.049 176.400 176.300 0.085 0.000 0.931 414 R CA -0.532 55.597 56.100 0.048 0.000 1.082 414 R CB -1.142 29.180 30.300 0.037 0.000 1.135 414 R HN 0.455 nan 8.270 nan 0.000 0.525 415 Y N 2.370 122.644 120.300 -0.043 0.000 2.497 415 Y HA -0.049 4.502 4.550 0.002 0.000 0.334 415 Y C 1.644 177.539 175.900 -0.009 0.000 1.199 415 Y CA -0.550 57.531 58.100 -0.033 0.000 1.425 415 Y CB 0.807 39.234 38.460 -0.055 0.000 1.291 415 Y HN 0.076 nan 8.280 nan 0.000 0.562 416 L N 3.587 124.497 121.223 -0.520 0.000 2.622 416 L HA 0.303 4.644 4.340 0.001 0.000 0.233 416 L C 0.451 176.993 176.870 -0.545 0.000 1.156 416 L CA 0.548 55.111 54.840 -0.463 0.000 0.866 416 L CB -0.983 40.921 42.059 -0.259 0.000 0.980 416 L HN 0.647 nan 8.230 nan 0.000 0.448 417 A N 2.280 124.601 122.820 -0.831 0.000 2.409 417 A HA 0.576 4.896 4.320 0.001 0.000 0.262 417 A C -2.143 175.327 177.584 -0.189 0.000 1.113 417 A CA -1.256 50.541 52.037 -0.400 0.000 0.790 417 A CB -0.230 18.632 19.000 -0.230 0.000 1.046 417 A HN 0.254 nan 8.150 nan 0.000 0.496 418 P HA 0.314 nan 4.420 nan 0.000 0.276 418 P C -0.528 176.757 177.300 -0.025 0.000 1.261 418 P CA -0.357 62.709 63.100 -0.057 0.000 0.800 418 P CB 0.724 32.398 31.700 -0.042 0.000 1.066 419 L N 0.975 122.194 121.223 -0.006 0.000 2.418 419 L HA 0.263 4.604 4.340 0.001 0.000 0.265 419 L C 0.878 177.761 176.870 0.021 0.000 1.143 419 L CA -0.139 54.708 54.840 0.012 0.000 0.809 419 L CB 0.322 42.392 42.059 0.018 0.000 1.124 419 L HN 0.375 nan 8.230 nan 0.000 0.456 420 D N 3.676 124.097 120.400 0.036 0.000 2.280 420 D HA 0.198 4.839 4.640 0.001 0.000 0.236 420 D C -1.705 174.660 176.300 0.108 0.000 1.082 420 D CA -2.185 51.847 54.000 0.053 0.000 0.834 420 D CB 1.826 42.640 40.800 0.023 0.000 1.100 420 D HN 0.193 nan 8.370 nan 0.000 0.486 421 P HA -0.118 nan 4.420 nan 0.000 0.221 421 P C 0.035 177.554 177.300 0.365 0.000 1.145 421 P CA 0.853 64.091 63.100 0.231 0.000 0.795 421 P CB 0.231 32.023 31.700 0.153 0.000 0.775 422 N N -1.460 117.411 118.700 0.285 0.000 2.313 422 N HA 0.143 4.884 4.740 0.001 0.000 0.207 422 N C -0.514 175.273 175.510 0.462 0.000 1.141 422 N CA -0.161 53.110 53.050 0.368 0.000 0.830 422 N CB -0.290 38.331 38.487 0.223 0.000 1.008 422 N HN 0.140 nan 8.380 nan 0.000 0.481 423 F N -0.673 119.295 119.950 0.031 0.000 2.539 423 F HA 0.485 5.013 4.527 0.001 0.000 0.328 423 F C 0.985 176.264 175.800 -0.869 0.000 1.148 423 F CA -0.927 56.918 58.000 -0.258 0.000 0.940 423 F CB 1.329 40.240 39.000 -0.147 0.000 1.194 423 F HN -0.075 nan 8.300 nan 0.000 0.438 424 G N 1.955 109.984 108.800 -1.286 0.000 2.486 424 G HA2 0.327 4.288 3.960 0.001 0.000 0.210 424 G HA3 0.327 4.288 3.960 0.001 0.000 0.210 424 G C 1.119 175.474 174.900 -0.910 0.000 1.168 424 G CA 0.361 44.761 45.100 -1.166 0.000 0.820 424 G HN 1.613 nan 8.290 nan 0.000 0.544 425 G N -1.229 106.834 108.800 -1.229 0.000 2.132 425 G HA2 -0.131 3.830 3.960 0.001 0.000 0.234 425 G HA3 -0.131 3.830 3.960 0.001 0.000 0.234 425 G C -0.008 174.721 174.900 -0.285 0.000 0.989 425 G CA 0.142 44.770 45.100 -0.786 0.000 0.676 425 G HN 0.935 nan 8.290 nan 0.000 0.522 426 V N -0.275 119.506 119.914 -0.220 0.000 2.667 426 V HA 0.952 5.073 4.120 0.001 0.000 0.308 426 V C 0.731 176.781 176.094 -0.073 0.000 1.048 426 V CA -0.009 62.238 62.300 -0.087 0.000 0.928 426 V CB 1.859 33.651 31.823 -0.052 0.000 1.004 426 V HN 1.126 nan 8.190 nan 0.000 0.444 427 G N 3.154 111.902 108.800 -0.088 0.000 2.706 427 G HA2 0.793 4.754 3.960 0.001 0.000 0.297 427 G HA3 0.793 4.754 3.960 0.001 0.000 0.297 427 G C -1.295 173.676 174.900 0.119 0.000 1.403 427 G CA -0.982 44.121 45.100 0.005 0.000 0.954 427 G HN 0.836 nan 8.290 nan 0.000 0.500 428 R N -1.129 119.602 120.500 0.385 0.000 2.808 428 R HA 0.857 5.197 4.340 0.001 0.000 0.272 428 R C -1.300 175.247 176.300 0.413 0.000 0.995 428 R CA -0.900 55.425 56.100 0.376 0.000 0.917 428 R CB 1.732 32.203 30.300 0.284 0.000 1.217 428 R HN 0.832 nan 8.270 nan 0.000 0.471 429 C N 1.950 121.371 119.300 0.202 0.000 3.181 429 C HA 0.587 5.048 4.460 0.001 0.000 0.362 429 C C -1.578 173.295 174.990 -0.196 0.000 1.125 429 C CA -0.737 58.178 59.018 -0.171 0.000 1.265 429 C CB 1.497 29.062 27.740 -0.291 0.000 1.632 429 C HN 0.932 nan 8.230 nan 0.000 0.525 430 L N 5.315 126.297 121.223 -0.403 0.000 2.295 430 L HA 0.701 5.042 4.340 0.001 0.000 0.285 430 L C 0.985 177.803 176.870 -0.086 0.000 1.035 430 L CA 0.530 55.254 54.840 -0.193 0.000 0.806 430 L CB 1.924 43.787 42.059 -0.326 0.000 1.214 430 L HN 0.971 nan 8.230 nan 0.000 0.426 431 T N 0.367 114.936 114.554 0.025 0.000 2.855 431 T HA 0.173 4.524 4.350 0.001 0.000 0.322 431 T C 0.103 174.827 174.700 0.040 0.000 1.088 431 T CA -0.319 61.819 62.100 0.063 0.000 1.104 431 T CB 0.345 69.265 68.868 0.087 0.000 0.996 431 T HN 0.743 nan 8.240 nan 0.000 0.549 432 D N 0.527 120.965 120.400 0.064 0.000 2.478 432 D HA 0.206 4.847 4.640 0.001 0.000 0.274 432 D C 1.254 177.596 176.300 0.071 0.000 1.234 432 D CA -0.772 53.266 54.000 0.064 0.000 1.069 432 D CB 0.023 40.872 40.800 0.082 0.000 1.113 432 D HN 0.420 nan 8.370 nan 0.000 0.571 433 S N -1.153 114.590 115.700 0.071 0.000 2.469 433 S HA -0.088 4.382 4.470 0.001 0.000 0.238 433 S C 0.624 175.265 174.600 0.068 0.000 0.998 433 S CA 0.751 58.989 58.200 0.062 0.000 0.957 433 S CB -0.189 63.044 63.200 0.055 0.000 0.764 433 S HN 0.469 nan 8.310 nan 0.000 0.514 434 D N 0.031 120.496 120.400 0.108 0.000 2.424 434 D HA 0.281 4.922 4.640 0.001 0.000 0.220 434 D C 1.239 177.491 176.300 -0.079 0.000 1.150 434 D CA 0.334 54.388 54.000 0.090 0.000 0.831 434 D CB 0.575 41.537 40.800 0.270 0.000 0.981 434 D HN 0.443 nan 8.370 nan 0.000 0.500 435 G N 0.800 109.563 108.800 -0.061 0.000 2.159 435 G HA2 -0.303 3.658 3.960 0.001 0.000 0.256 435 G HA3 -0.303 3.658 3.960 0.001 0.000 0.256 435 G C 0.068 174.806 174.900 -0.270 0.000 0.977 435 G CA -0.052 44.959 45.100 -0.148 0.000 0.652 435 G HN 0.315 nan 8.290 nan 0.000 0.531 436 Y N -0.194 120.128 120.300 0.037 0.000 2.316 436 Y HA 0.623 5.174 4.550 0.001 0.000 0.324 436 Y C 0.691 176.613 175.900 0.036 0.000 1.267 436 Y CA 0.128 58.224 58.100 -0.007 0.000 1.311 436 Y CB 0.859 39.280 38.460 -0.066 0.000 1.267 436 Y HN 0.490 nan 8.280 nan 0.000 0.516 437 Y N -1.600 118.777 120.300 0.128 0.000 2.705 437 Y HA 0.779 5.329 4.550 0.001 0.000 0.332 437 Y C -1.137 174.748 175.900 -0.025 0.000 1.221 437 Y CA -1.479 56.608 58.100 -0.022 0.000 1.059 437 Y CB 1.614 40.058 38.460 -0.027 0.000 1.298 437 Y HN 0.505 nan 8.280 nan 0.000 0.459 438 S N 0.620 116.212 115.700 -0.180 0.000 2.602 438 S HA 0.636 5.107 4.470 0.001 0.000 0.301 438 S C -2.166 172.249 174.600 -0.308 0.000 1.091 438 S CA -0.803 57.296 58.200 -0.169 0.000 0.895 438 S CB -0.106 63.050 63.200 -0.074 0.000 1.090 438 S HN 0.738 nan 8.310 nan 0.000 0.449 439 F N 1.966 122.113 119.950 0.329 0.000 2.546 439 F HA 0.730 5.258 4.527 0.001 0.000 0.320 439 F C 0.540 176.446 175.800 0.177 0.000 1.076 439 F CA -0.771 57.387 58.000 0.264 0.000 0.928 439 F CB 2.062 41.207 39.000 0.243 0.000 1.189 439 F HN 0.714 nan 8.300 nan 0.000 0.465 440 R N 1.520 122.199 120.500 0.297 0.000 2.534 440 R HA 0.695 5.035 4.340 0.001 0.000 0.301 440 R C -1.088 175.339 176.300 0.212 0.000 0.961 440 R CA -0.037 56.182 56.100 0.199 0.000 0.871 440 R CB 1.973 32.325 30.300 0.086 0.000 1.170 440 R HN 0.883 nan 8.270 nan 0.000 0.446 441 T N 2.972 117.654 114.554 0.213 0.000 2.653 441 T HA 0.473 4.824 4.350 0.001 0.000 0.306 441 T C -1.418 173.376 174.700 0.157 0.000 1.426 441 T CA -0.646 61.594 62.100 0.233 0.000 1.008 441 T CB 0.776 69.793 68.868 0.249 0.000 1.692 441 T HN 0.534 nan 8.240 nan 0.000 0.483 442 I N 0.080 120.706 120.570 0.093 0.000 2.562 442 I HA 0.694 4.865 4.170 0.001 0.000 0.301 442 I C -0.149 175.914 176.117 -0.090 0.000 1.003 442 I CA -1.145 60.119 61.300 -0.061 0.000 1.127 442 I CB 1.418 39.272 38.000 -0.244 0.000 1.304 442 I HN 0.563 nan 8.210 nan 0.000 0.446 443 K N 5.771 126.090 120.400 -0.134 0.000 2.447 443 K HA 0.271 4.592 4.320 0.001 0.000 0.281 443 K C -2.231 174.220 176.600 -0.250 0.000 1.031 443 K CA -1.152 54.978 56.287 -0.262 0.000 1.019 443 K CB 0.464 32.711 32.500 -0.422 0.000 0.918 443 K HN 0.507 nan 8.250 nan 0.000 0.476 444 P HA 0.149 nan 4.420 nan 0.000 0.276 444 P C -0.406 176.826 177.300 -0.113 0.000 1.244 444 P CA -0.528 62.493 63.100 -0.132 0.000 0.801 444 P CB 1.288 32.944 31.700 -0.074 0.000 1.006 445 G N 1.254 110.039 108.800 -0.024 0.000 2.488 445 G HA2 0.549 4.510 3.960 0.001 0.000 0.318 445 G HA3 0.549 4.510 3.960 0.001 0.000 0.318 445 G C -2.734 172.258 174.900 0.154 0.000 1.188 445 G CA -1.678 43.447 45.100 0.041 0.000 0.944 445 G HN 0.295 nan 8.290 nan 0.000 0.495 446 P HA 0.307 nan 4.420 nan 0.000 0.272 446 P C -1.221 176.328 177.300 0.414 0.000 1.230 446 P CA 0.044 63.300 63.100 0.260 0.000 0.788 446 P CB 0.443 32.318 31.700 0.292 0.000 0.949 447 Y N -1.158 119.254 120.300 0.187 0.000 2.581 447 Y HA 0.777 5.328 4.550 0.002 0.000 0.345 447 Y C -2.955 172.749 175.900 -0.328 0.000 1.036 447 Y CA -3.347 54.670 58.100 -0.138 0.000 1.042 447 Y CB 0.693 39.038 38.460 -0.193 0.000 1.289 447 Y HN 0.191 nan 8.280 nan 0.000 0.471 448 P HA 0.275 nan 4.420 nan 0.000 0.283 448 P C -1.206 176.011 177.300 -0.139 0.000 1.278 448 P CA -0.047 62.455 63.100 -0.997 0.000 0.834 448 P CB 1.852 32.664 31.700 -1.480 0.000 1.150 449 W N -0.863 120.202 121.300 -0.392 0.000 3.005 449 W HA 0.397 5.058 4.660 0.001 0.000 0.343 449 W C -1.028 175.413 176.519 -0.131 0.000 1.243 449 W CA -1.048 56.204 57.345 -0.155 0.000 1.186 449 W CB 0.409 29.869 29.460 0.000 0.000 1.453 449 W HN 0.175 nan 8.180 nan 0.000 0.575 450 R N 2.398 122.874 120.500 -0.042 0.000 3.701 450 R HA 0.080 4.421 4.340 0.001 0.000 0.210 450 R C 0.142 176.222 176.300 -0.367 0.000 1.598 450 R CA 0.026 56.004 56.100 -0.203 0.000 1.427 450 R CB -0.121 30.138 30.300 -0.069 0.000 1.339 450 R HN 0.449 nan 8.270 nan 0.000 0.720 451 N N 0.377 118.611 118.700 -0.776 0.000 2.648 451 N HA 0.079 4.820 4.740 0.001 0.000 0.234 451 N C 0.792 176.055 175.510 -0.413 0.000 1.034 451 N CA 0.648 53.258 53.050 -0.733 0.000 1.205 451 N CB 0.113 37.753 38.487 -1.413 0.000 1.573 451 N HN 0.324 nan 8.380 nan 0.000 0.615 452 G N -0.538 108.006 108.800 -0.426 0.000 2.532 452 G HA2 0.344 4.305 3.960 0.001 0.000 0.291 452 G HA3 0.344 4.305 3.960 0.001 0.000 0.291 452 G C -1.819 172.948 174.900 -0.223 0.000 1.349 452 G CA -0.702 44.252 45.100 -0.242 0.000 1.038 452 G HN 0.246 nan 8.290 nan 0.000 0.518 453 P HA 0.018 nan 4.420 nan 0.000 0.223 453 P C 0.442 177.696 177.300 -0.077 0.000 1.151 453 P CA 1.002 64.046 63.100 -0.094 0.000 0.787 453 P CB 0.371 32.040 31.700 -0.051 0.000 0.788 454 N N -0.431 118.233 118.700 -0.059 0.000 2.636 454 N HA 0.068 4.809 4.740 0.001 0.000 0.287 454 N C -1.411 174.155 175.510 0.092 0.000 1.817 454 N CA -0.147 52.934 53.050 0.052 0.000 0.842 454 N CB -0.219 38.348 38.487 0.134 0.000 1.353 454 N HN -0.264 nan 8.380 nan 0.000 0.500 455 D N 0.146 120.448 120.400 -0.163 0.000 2.210 455 D HA 0.370 5.011 4.640 0.001 0.000 0.249 455 D C -0.614 175.612 176.300 -0.124 0.000 1.062 455 D CA 0.292 54.210 54.000 -0.135 0.000 0.891 455 D CB 0.770 41.265 40.800 -0.509 0.000 1.186 455 D HN 0.206 nan 8.370 nan 0.000 0.432 456 W N 1.423 122.805 121.300 0.137 0.000 2.957 456 W HA 0.325 4.986 4.660 0.001 0.000 0.336 456 W C 0.164 176.776 176.519 0.156 0.000 1.087 456 W CA -0.838 56.615 57.345 0.182 0.000 1.235 456 W CB 1.181 30.672 29.460 0.052 0.000 1.399 456 W HN -0.095 nan 8.180 nan 0.000 0.480 457 R N 3.611 124.176 120.500 0.108 0.000 2.340 457 R HA 0.286 4.627 4.340 0.001 0.000 0.300 457 R C -2.167 174.090 176.300 -0.071 0.000 1.069 457 R CA -1.682 54.260 56.100 -0.265 0.000 0.984 457 R CB 0.247 29.978 30.300 -0.949 0.000 1.003 457 R HN 0.129 nan 8.270 nan 0.000 0.459 458 P HA 0.007 nan 4.420 nan 0.000 0.270 458 P C -0.526 176.902 177.300 0.214 0.000 1.223 458 P CA -0.297 62.850 63.100 0.079 0.000 0.785 458 P CB 0.446 32.161 31.700 0.026 0.000 0.923 459 A N 2.657 125.589 122.820 0.187 0.000 2.567 459 A HA 0.231 4.551 4.320 0.001 0.000 0.240 459 A C 0.672 178.456 177.584 0.334 0.000 1.053 459 A CA 0.587 52.736 52.037 0.186 0.000 0.755 459 A CB -0.848 18.178 19.000 0.043 0.000 0.978 459 A HN 0.853 nan 8.150 nan 0.000 0.507 460 H N -0.319 118.791 119.070 0.068 0.000 2.990 460 H HA 0.690 5.247 4.556 0.001 0.000 0.336 460 H C -1.931 173.246 175.328 -0.251 0.000 1.306 460 H CA -1.278 54.661 56.048 -0.183 0.000 1.118 460 H CB 1.118 30.636 29.762 -0.407 0.000 1.856 460 H HN 0.451 nan 8.280 nan 0.000 0.538 461 I N 2.525 122.817 120.570 -0.464 0.000 2.468 461 I HA 0.150 4.321 4.170 0.001 0.000 0.285 461 I C -0.208 175.567 176.117 -0.569 0.000 1.039 461 I CA -0.632 60.394 61.300 -0.456 0.000 1.074 461 I CB 1.685 39.529 38.000 -0.261 0.000 1.228 461 I HN 0.456 nan 8.210 nan 0.000 0.436 462 H N 5.696 124.343 119.070 -0.705 0.000 2.815 462 H HA 0.280 4.837 4.556 0.002 0.000 0.350 462 H C -1.098 173.692 175.328 -0.898 0.000 1.080 462 H CA 0.816 56.269 56.048 -0.991 0.000 1.433 462 H CB 0.883 29.311 29.762 -2.223 0.000 1.432 462 H HN 0.277 nan 8.280 nan 0.000 0.592 463 F N -0.244 119.410 119.950 -0.494 0.000 2.565 463 F HA 0.435 4.963 4.527 0.002 0.000 0.313 463 F C 0.565 176.351 175.800 -0.023 0.000 1.091 463 F CA -0.683 57.186 58.000 -0.218 0.000 0.915 463 F CB 2.381 41.334 39.000 -0.079 0.000 1.208 463 F HN 0.537 nan 8.300 nan 0.000 0.453 464 G N 2.856 111.810 108.800 0.257 0.000 2.590 464 G HA2 0.711 4.672 3.960 0.001 0.000 0.310 464 G HA3 0.711 4.672 3.960 0.001 0.000 0.310 464 G C -1.828 173.189 174.900 0.195 0.000 1.347 464 G CA -0.532 44.724 45.100 0.259 0.000 0.963 464 G HN 0.361 nan 8.290 nan 0.000 0.494 465 I N 1.275 121.940 120.570 0.158 0.000 2.545 465 I HA 0.340 4.511 4.170 0.001 0.000 0.292 465 I C 1.149 177.333 176.117 0.111 0.000 1.040 465 I CA -0.642 60.731 61.300 0.123 0.000 1.068 465 I CB 2.268 40.328 38.000 0.099 0.000 1.251 465 I HN 0.555 nan 8.210 nan 0.000 0.424 466 S N 3.386 119.161 115.700 0.126 0.000 2.398 466 S HA 0.532 5.003 4.470 0.001 0.000 0.220 466 S C 1.056 175.728 174.600 0.121 0.000 1.046 466 S CA 0.416 58.714 58.200 0.164 0.000 0.953 466 S CB -0.455 62.929 63.200 0.307 0.000 0.856 466 S HN 1.497 nan 8.310 nan 0.000 0.506 467 G N 2.247 111.119 108.800 0.119 0.000 2.828 467 G HA2 -0.140 3.821 3.960 0.001 0.000 0.463 467 G HA3 -0.140 3.821 3.960 0.001 0.000 0.463 467 G C -1.929 173.016 174.900 0.076 0.000 1.394 467 G CA -0.253 44.897 45.100 0.083 0.000 0.862 467 G HN 0.356 nan 8.290 nan 0.000 0.540 468 P HA 0.106 nan 4.420 nan 0.000 0.239 468 P C 0.666 177.980 177.300 0.022 0.000 1.184 468 P CA 1.794 64.947 63.100 0.089 0.000 0.760 468 P CB -0.002 31.807 31.700 0.183 0.000 0.884 469 S N -1.001 114.642 115.700 -0.095 0.000 2.636 469 S HA 0.303 4.774 4.470 0.001 0.000 0.268 469 S C 0.894 175.395 174.600 -0.166 0.000 1.159 469 S CA -0.710 57.395 58.200 -0.158 0.000 0.815 469 S CB 0.167 63.179 63.200 -0.313 0.000 1.130 469 S HN -0.033 nan 8.310 nan 0.000 0.471 470 I N -1.040 119.454 120.570 -0.127 0.000 2.676 470 I HA 0.227 4.398 4.170 0.001 0.000 0.259 470 I C 2.150 178.191 176.117 -0.127 0.000 1.194 470 I CA 1.118 62.366 61.300 -0.087 0.000 1.473 470 I CB -0.706 37.268 38.000 -0.044 0.000 1.096 470 I HN 0.680 nan 8.210 nan 0.000 0.443 471 A N 2.160 124.839 122.820 -0.235 0.000 1.933 471 A HA -0.175 4.145 4.320 0.001 0.000 0.218 471 A C 2.435 179.863 177.584 -0.259 0.000 1.175 471 A CA 2.433 54.308 52.037 -0.271 0.000 0.628 471 A CB -1.249 17.481 19.000 -0.450 0.000 0.814 471 A HN 0.657 nan 8.150 nan 0.000 0.444 472 T N -2.024 112.340 114.554 -0.317 0.000 3.067 472 T HA 0.117 4.467 4.350 0.001 0.000 0.257 472 T C 0.854 175.526 174.700 -0.048 0.000 1.105 472 T CA 0.536 62.537 62.100 -0.165 0.000 1.104 472 T CB -0.401 68.380 68.868 -0.146 0.000 0.925 472 T HN 0.494 nan 8.240 nan 0.000 0.498 473 K N 1.295 121.672 120.400 -0.038 0.000 2.485 473 K HA 0.356 4.676 4.320 0.001 0.000 0.277 473 K C -0.791 175.831 176.600 0.036 0.000 0.990 473 K CA -0.393 55.907 56.287 0.021 0.000 0.994 473 K CB 0.230 32.753 32.500 0.038 0.000 0.906 473 K HN 0.307 nan 8.250 nan 0.000 0.488 474 L N 4.408 125.674 121.223 0.072 0.000 2.505 474 L HA 0.555 4.895 4.340 0.001 0.000 0.259 474 L C -1.727 175.220 176.870 0.129 0.000 0.952 474 L CA -0.492 54.400 54.840 0.088 0.000 0.840 474 L CB 1.714 43.833 42.059 0.099 0.000 1.358 474 L HN 0.829 nan 8.230 nan 0.000 0.409 475 I N 2.642 123.294 120.570 0.136 0.000 2.569 475 I HA 0.693 4.864 4.170 0.001 0.000 0.296 475 I C -0.384 175.819 176.117 0.143 0.000 1.028 475 I CA -0.218 61.189 61.300 0.179 0.000 1.082 475 I CB 2.366 40.498 38.000 0.221 0.000 1.264 475 I HN 0.693 nan 8.210 nan 0.000 0.429 476 T N 4.017 118.645 114.554 0.124 0.000 2.671 476 T HA 0.453 4.803 4.350 0.001 0.000 0.300 476 T C -1.843 172.812 174.700 -0.073 0.000 1.238 476 T CA -0.474 61.664 62.100 0.062 0.000 1.020 476 T CB 1.868 70.799 68.868 0.105 0.000 1.503 476 T HN 0.591 nan 8.240 nan 0.000 0.497 477 Q N 1.036 120.696 119.800 -0.233 0.000 2.372 477 Q HA 0.602 4.943 4.340 0.001 0.000 0.273 477 Q C -1.307 174.204 176.000 -0.816 0.000 1.078 477 Q CA -0.753 54.695 55.803 -0.592 0.000 0.806 477 Q CB 3.035 31.297 28.738 -0.794 0.000 1.332 477 Q HN 0.640 nan 8.270 nan 0.000 0.435 478 L N 1.832 122.443 121.223 -1.020 0.000 2.325 478 L HA 0.574 4.915 4.340 0.001 0.000 0.279 478 L C -1.626 174.491 176.870 -1.254 0.000 1.054 478 L CA -0.355 53.692 54.840 -1.323 0.000 0.804 478 L CB 0.680 41.833 42.059 -1.509 0.000 1.200 478 L HN 0.637 nan 8.230 nan 0.000 0.436 479 Y N 2.581 122.508 120.300 -0.622 0.000 2.662 479 Y HA 0.555 5.106 4.550 0.002 0.000 0.335 479 Y C -0.918 174.619 175.900 -0.606 0.000 1.066 479 Y CA -0.609 57.237 58.100 -0.423 0.000 1.116 479 Y CB 1.738 40.074 38.460 -0.206 0.000 1.308 479 Y HN 0.355 nan 8.280 nan 0.000 0.502 480 F N 0.324 120.258 119.950 -0.026 0.000 2.495 480 F HA 0.296 4.824 4.527 0.001 0.000 0.327 480 F C 0.206 176.016 175.800 0.016 0.000 1.103 480 F CA -1.122 56.805 58.000 -0.121 0.000 0.949 480 F CB 1.523 40.370 39.000 -0.255 0.000 1.142 480 F HN 0.400 nan 8.300 nan 0.000 0.457 481 E N 1.373 121.743 120.200 0.283 0.000 2.608 481 E HA 0.196 4.547 4.350 0.001 0.000 0.259 481 E C 1.178 177.889 176.600 0.186 0.000 0.951 481 E CA 1.336 57.872 56.400 0.226 0.000 0.945 481 E CB 0.302 30.171 29.700 0.282 0.000 0.916 481 E HN 0.931 nan 8.360 nan 0.000 0.477 482 G N 4.138 113.006 108.800 0.113 0.000 2.245 482 G HA2 -0.320 3.641 3.960 0.001 0.000 0.264 482 G HA3 -0.320 3.641 3.960 0.001 0.000 0.264 482 G C 0.180 175.113 174.900 0.054 0.000 0.985 482 G CA 0.277 45.422 45.100 0.075 0.000 0.625 482 G HN 0.730 nan 8.290 nan 0.000 0.536 483 D N 1.790 122.233 120.400 0.072 0.000 2.502 483 D HA 0.165 4.806 4.640 0.001 0.000 0.249 483 D C -0.058 176.242 176.300 0.001 0.000 1.188 483 D CA -0.583 53.443 54.000 0.043 0.000 0.890 483 D CB 1.152 42.000 40.800 0.080 0.000 1.140 483 D HN 0.282 nan 8.370 nan 0.000 0.505 484 P HA -0.047 nan 4.420 nan 0.000 0.237 484 P C 1.479 178.753 177.300 -0.044 0.000 1.178 484 P CA 0.377 63.458 63.100 -0.031 0.000 0.766 484 P CB 0.357 32.036 31.700 -0.035 0.000 0.876 485 L N -1.140 120.058 121.223 -0.043 0.000 2.341 485 L HA 0.039 4.380 4.340 0.001 0.000 0.214 485 L C 2.590 179.406 176.870 -0.090 0.000 1.115 485 L CA 0.362 55.177 54.840 -0.042 0.000 0.820 485 L CB -0.586 41.468 42.059 -0.008 0.000 0.944 485 L HN -0.168 nan 8.230 nan 0.000 0.452 486 I N 1.099 121.594 120.570 -0.125 0.000 2.151 486 I HA -0.227 3.944 4.170 0.001 0.000 0.243 486 I C -0.325 175.666 176.117 -0.210 0.000 1.080 486 I CA 1.574 62.728 61.300 -0.244 0.000 1.339 486 I CB -1.200 36.664 38.000 -0.225 0.000 1.039 486 I HN 0.261 nan 8.210 nan 0.000 0.409 487 P HA -0.058 nan 4.420 nan 0.000 0.245 487 P C 1.205 178.456 177.300 -0.082 0.000 1.212 487 P CA 1.188 64.224 63.100 -0.107 0.000 0.774 487 P CB 0.067 31.723 31.700 -0.075 0.000 0.999 488 M N -1.443 118.115 119.600 -0.071 0.000 2.428 488 M HA 0.106 4.586 4.480 0.001 0.000 0.239 488 M C 0.807 177.094 176.300 -0.022 0.000 1.121 488 M CA -0.119 55.160 55.300 -0.035 0.000 1.019 488 M CB 0.102 32.698 32.600 -0.007 0.000 1.485 488 M HN -0.088 nan 8.290 nan 0.000 0.484 489 C N 2.606 121.861 119.300 -0.075 0.000 2.499 489 C HA 0.256 4.717 4.460 0.001 0.000 0.386 489 C C -1.140 173.829 174.990 -0.035 0.000 1.293 489 C CA -1.522 57.468 59.018 -0.048 0.000 1.884 489 C CB 0.471 28.108 27.740 -0.170 0.000 2.509 489 C HN 0.263 nan 8.230 nan 0.000 0.566 490 P HA -0.038 nan 4.420 nan 0.000 0.222 490 P C 1.308 178.586 177.300 -0.035 0.000 1.147 490 P CA 1.386 64.521 63.100 0.060 0.000 0.790 490 P CB 0.050 31.842 31.700 0.153 0.000 0.780 491 I N -1.533 118.930 120.570 -0.180 0.000 2.406 491 I HA -0.148 4.023 4.170 0.001 0.000 0.249 491 I C 2.123 178.098 176.117 -0.238 0.000 1.122 491 I CA 0.920 61.972 61.300 -0.414 0.000 1.431 491 I CB -0.463 37.130 38.000 -0.678 0.000 1.087 491 I HN -0.194 nan 8.210 nan 0.000 0.424 492 V N 1.059 120.814 119.914 -0.265 0.000 2.295 492 V HA -0.285 3.836 4.120 0.001 0.000 0.246 492 V C 2.134 178.126 176.094 -0.171 0.000 1.049 492 V CA 1.804 63.936 62.300 -0.281 0.000 1.024 492 V CB -0.651 30.900 31.823 -0.454 0.000 0.648 492 V HN 0.385 nan 8.190 nan 0.000 0.447 493 K N 0.818 121.141 120.400 -0.128 0.000 2.555 493 K HA -0.053 4.268 4.320 0.001 0.000 0.193 493 K C 2.151 178.728 176.600 -0.038 0.000 1.032 493 K CA 1.095 57.334 56.287 -0.079 0.000 1.004 493 K CB -0.208 32.259 32.500 -0.054 0.000 0.804 493 K HN 0.673 nan 8.250 nan 0.000 0.496 494 S N 0.790 116.476 115.700 -0.023 0.000 2.423 494 S HA -0.045 4.426 4.470 0.001 0.000 0.231 494 S C 1.024 175.621 174.600 -0.004 0.000 1.014 494 S CA 0.294 58.513 58.200 0.032 0.000 0.965 494 S CB -0.324 62.931 63.200 0.091 0.000 0.785 494 S HN 0.121 nan 8.310 nan 0.000 0.495 495 I N 2.109 122.644 120.570 -0.058 0.000 2.471 495 I HA 0.261 4.432 4.170 0.001 0.000 0.286 495 I C 1.476 177.529 176.117 -0.107 0.000 1.079 495 I CA 0.048 61.283 61.300 -0.108 0.000 1.398 495 I CB 0.832 38.715 38.000 -0.195 0.000 1.403 495 I HN 0.261 nan 8.210 nan 0.000 0.530 496 A N 5.602 128.368 122.820 -0.090 0.000 2.021 496 A HA -0.088 4.233 4.320 0.001 0.000 0.216 496 A C 1.078 178.607 177.584 -0.091 0.000 1.163 496 A CA 0.479 52.475 52.037 -0.068 0.000 0.676 496 A CB -0.358 18.628 19.000 -0.023 0.000 0.818 496 A HN 0.847 nan 8.150 nan 0.000 0.453 497 N N 0.774 119.385 118.700 -0.150 0.000 2.420 497 N HA 0.197 4.937 4.740 0.001 0.000 0.249 497 N C -1.611 173.783 175.510 -0.194 0.000 1.033 497 N CA -1.720 51.245 53.050 -0.142 0.000 0.944 497 N CB 1.354 39.754 38.487 -0.146 0.000 1.113 497 N HN 0.027 nan 8.380 nan 0.000 0.502 498 P HA -0.187 nan 4.420 nan 0.000 0.220 498 P C 0.354 177.590 177.300 -0.108 0.000 1.144 498 P CA 1.277 64.314 63.100 -0.105 0.000 0.800 498 P CB 0.415 32.081 31.700 -0.056 0.000 0.772 499 E N -0.105 120.042 120.200 -0.088 0.000 2.216 499 E HA 0.003 4.354 4.350 0.001 0.000 0.192 499 E C 2.279 178.792 176.600 -0.146 0.000 0.988 499 E CA 0.983 57.379 56.400 -0.007 0.000 0.834 499 E CB -0.539 29.267 29.700 0.177 0.000 0.772 499 E HN 0.215 nan 8.360 nan 0.000 0.479 500 A N 0.082 122.546 122.820 -0.595 0.000 1.970 500 A HA -0.069 4.252 4.320 0.001 0.000 0.216 500 A C 2.303 179.649 177.584 -0.398 0.000 1.170 500 A CA 0.663 52.143 52.037 -0.928 0.000 0.645 500 A CB -0.352 17.672 19.000 -1.627 0.000 0.816 500 A HN 0.142 nan 8.150 nan 0.000 0.447 501 V N 0.320 120.067 119.914 -0.278 0.000 2.392 501 V HA -0.271 3.850 4.120 0.001 0.000 0.249 501 V C 2.624 178.677 176.094 -0.068 0.000 1.059 501 V CA 2.006 64.211 62.300 -0.157 0.000 1.051 501 V CB -0.660 31.072 31.823 -0.152 0.000 0.658 501 V HN 0.548 nan 8.190 nan 0.000 0.455 502 Q N -0.544 119.228 119.800 -0.047 0.000 2.234 502 Q HA -0.241 4.100 4.340 0.001 0.000 0.206 502 Q C 2.176 178.211 176.000 0.058 0.000 0.980 502 Q CA 1.391 57.203 55.803 0.015 0.000 0.869 502 Q CB -0.286 28.466 28.738 0.024 0.000 0.912 502 Q HN 0.686 nan 8.270 nan 0.000 0.436 503 Q N -0.303 119.530 119.800 0.055 0.000 2.311 503 Q HA 0.034 4.375 4.340 0.001 0.000 0.203 503 Q C 1.528 177.620 176.000 0.154 0.000 0.954 503 Q CA 0.362 56.215 55.803 0.084 0.000 0.885 503 Q CB 0.282 29.081 28.738 0.101 0.000 0.963 503 Q HN 0.348 nan 8.270 nan 0.000 0.471 504 L N 0.384 121.707 121.223 0.167 0.000 2.592 504 L HA 0.199 4.540 4.340 0.001 0.000 0.227 504 L C 0.267 177.260 176.870 0.204 0.000 1.127 504 L CA -0.054 54.946 54.840 0.265 0.000 0.884 504 L CB 0.342 42.535 42.059 0.223 0.000 1.065 504 L HN 0.098 nan 8.230 nan 0.000 0.457 505 I N 0.969 121.645 120.570 0.178 0.000 2.297 505 I HA 0.250 4.421 4.170 0.001 0.000 0.291 505 I C 0.678 176.866 176.117 0.119 0.000 1.033 505 I CA -0.298 61.063 61.300 0.102 0.000 1.253 505 I CB 1.290 39.346 38.000 0.092 0.000 1.396 505 I HN -0.020 nan 8.210 nan 0.000 0.476 506 A N 8.099 130.906 122.820 -0.021 0.000 2.388 506 A HA 0.457 4.778 4.320 0.001 0.000 0.257 506 A C -0.090 177.650 177.584 0.258 0.000 1.095 506 A CA -0.419 51.671 52.037 0.089 0.000 0.791 506 A CB 0.382 19.264 19.000 -0.196 0.000 1.029 506 A HN 0.627 nan 8.150 nan 0.000 0.489 507 K N 1.725 122.311 120.400 0.310 0.000 2.164 507 K HA 0.394 4.715 4.320 0.001 0.000 0.258 507 K C -0.778 175.935 176.600 0.189 0.000 0.951 507 K CA -0.824 55.620 56.287 0.263 0.000 0.844 507 K CB 2.045 34.629 32.500 0.140 0.000 1.099 507 K HN 0.602 nan 8.250 nan 0.000 0.435 508 L N 2.015 123.250 121.223 0.020 0.000 2.499 508 L HA 0.024 4.365 4.340 0.001 0.000 0.273 508 L C -0.259 176.483 176.870 -0.213 0.000 1.195 508 L CA 0.704 55.303 54.840 -0.401 0.000 0.882 508 L CB 0.175 42.062 42.059 -0.286 0.000 1.133 508 L HN 0.510 nan 8.230 nan 0.000 0.483 509 D N 5.241 125.488 120.400 -0.255 0.000 2.462 509 D HA 0.188 4.829 4.640 0.001 0.000 0.249 509 D C 0.737 176.977 176.300 -0.100 0.000 1.117 509 D CA -0.384 53.552 54.000 -0.106 0.000 0.900 509 D CB 0.909 41.680 40.800 -0.049 0.000 1.039 509 D HN 0.543 nan 8.370 nan 0.000 0.516 510 M N 1.715 121.268 119.600 -0.077 0.000 2.229 510 M HA -0.076 4.405 4.480 0.001 0.000 0.264 510 M C 1.243 177.518 176.300 -0.041 0.000 1.063 510 M CA 0.685 55.949 55.300 -0.059 0.000 1.114 510 M CB -0.594 31.980 32.600 -0.044 0.000 1.387 510 M HN 0.330 nan 8.290 nan 0.000 0.420 511 N N 0.782 119.461 118.700 -0.035 0.000 2.223 511 N HA -0.146 4.595 4.740 0.001 0.000 0.185 511 N C 1.214 176.707 175.510 -0.029 0.000 1.016 511 N CA 1.093 54.126 53.050 -0.028 0.000 0.863 511 N CB -0.468 38.005 38.487 -0.025 0.000 0.983 511 N HN 0.374 nan 8.380 nan 0.000 0.429 512 N N 0.230 118.911 118.700 -0.031 0.000 2.280 512 N HA 0.166 4.907 4.740 0.001 0.000 0.192 512 N C -0.298 175.204 175.510 -0.015 0.000 1.109 512 N CA -0.198 52.837 53.050 -0.025 0.000 0.855 512 N CB 0.281 38.756 38.487 -0.019 0.000 0.974 512 N HN 0.143 nan 8.380 nan 0.000 0.482 513 A N 0.115 122.922 122.820 -0.021 0.000 2.406 513 A HA 0.292 4.612 4.320 0.001 0.000 0.243 513 A C -0.095 177.485 177.584 -0.006 0.000 1.082 513 A CA -0.177 51.853 52.037 -0.013 0.000 0.786 513 A CB 0.145 19.129 19.000 -0.027 0.000 1.029 513 A HN 0.284 nan 8.150 nan 0.000 0.495 514 N N 1.498 120.200 118.700 0.003 0.000 2.485 514 N HA 0.387 5.128 4.740 0.001 0.000 0.243 514 N C -2.822 172.689 175.510 0.001 0.000 0.987 514 N CA -1.402 51.651 53.050 0.004 0.000 0.940 514 N CB 0.908 39.402 38.487 0.011 0.000 1.122 514 N HN 0.279 nan 8.380 nan 0.000 0.509 515 P HA -0.025 nan 4.420 nan 0.000 0.263 515 P C 0.408 177.707 177.300 -0.001 0.000 1.175 515 P CA 0.250 63.347 63.100 -0.004 0.000 0.761 515 P CB 0.404 32.101 31.700 -0.005 0.000 0.794 516 M N -0.557 119.043 119.600 -0.001 0.000 2.907 516 M HA -0.231 4.250 4.480 0.001 0.000 0.186 516 M C 0.395 176.697 176.300 0.004 0.000 0.631 516 M CA 1.407 56.707 55.300 0.001 0.000 0.700 516 M CB -2.211 30.389 32.600 0.001 0.000 2.523 516 M HN 0.485 nan 8.290 nan 0.000 0.323 517 D N -0.429 119.975 120.400 0.006 0.000 3.118 517 D HA 0.274 4.915 4.640 0.001 0.000 0.222 517 D C 0.133 176.442 176.300 0.015 0.000 1.470 517 D CA 1.617 55.623 54.000 0.010 0.000 1.347 517 D CB 0.800 41.607 40.800 0.012 0.000 1.221 517 D HN 0.571 nan 8.370 nan 0.000 0.326 518 C N 0.767 120.078 119.300 0.019 0.000 3.170 518 C HA 0.773 5.234 4.460 0.001 0.000 0.319 518 C C 0.153 175.158 174.990 0.025 0.000 1.260 518 C CA -1.317 57.718 59.018 0.030 0.000 1.374 518 C CB 0.403 28.172 27.740 0.048 0.000 1.739 518 C HN 0.311 nan 8.230 nan 0.000 0.479 519 L N 1.789 123.031 121.223 0.032 0.000 2.490 519 L HA 0.774 5.114 4.340 0.001 0.000 0.245 519 L C 0.754 177.644 176.870 0.033 0.000 1.185 519 L CA 0.129 54.970 54.840 0.001 0.000 0.813 519 L CB 0.763 42.816 42.059 -0.009 0.000 1.233 519 L HN 1.104 nan 8.230 nan 0.000 0.489 520 A N -0.365 122.426 122.820 -0.049 0.000 2.587 520 A HA 0.758 5.079 4.320 0.001 0.000 0.293 520 A C -1.976 175.488 177.584 -0.200 0.000 1.087 520 A CA -0.364 51.685 52.037 0.020 0.000 0.692 520 A CB 1.348 20.353 19.000 0.008 0.000 1.291 520 A HN 0.474 nan 8.150 nan 0.000 0.407 521 Y N -0.399 119.989 120.300 0.147 0.000 2.492 521 Y HA 0.690 5.240 4.550 0.001 0.000 0.346 521 Y C 0.120 176.101 175.900 0.135 0.000 0.997 521 Y CA -0.498 57.694 58.100 0.153 0.000 1.025 521 Y CB 2.265 40.844 38.460 0.200 0.000 1.263 521 Y HN 0.812 nan 8.280 nan 0.000 0.454 522 R N 2.428 123.080 120.500 0.253 0.000 2.393 522 R HA 0.615 4.956 4.340 0.001 0.000 0.310 522 R C -2.234 174.237 176.300 0.285 0.000 0.968 522 R CA -0.551 55.666 56.100 0.195 0.000 0.867 522 R CB 0.624 30.996 30.300 0.119 0.000 1.124 522 R HN 0.535 nan 8.270 nan 0.000 0.450 523 F N 4.406 124.389 119.950 0.055 0.000 2.659 523 F HA 0.424 4.951 4.527 0.001 0.000 0.342 523 F C -1.341 174.475 175.800 0.026 0.000 1.168 523 F CA -1.017 56.981 58.000 -0.004 0.000 1.003 523 F CB 1.217 40.163 39.000 -0.090 0.000 1.267 523 F HN 0.568 nan 8.300 nan 0.000 0.463 524 D N 5.710 125.936 120.400 -0.291 0.000 2.294 524 D HA 0.512 5.153 4.640 0.001 0.000 0.250 524 D C -0.414 175.535 176.300 -0.585 0.000 1.058 524 D CA 0.104 53.923 54.000 -0.301 0.000 0.950 524 D CB 2.494 43.191 40.800 -0.172 0.000 1.158 524 D HN 0.452 nan 8.370 nan 0.000 0.453 525 I N 0.645 120.986 120.570 -0.382 0.000 2.545 525 I HA 0.216 4.387 4.170 0.001 0.000 0.292 525 I C -0.763 175.245 176.117 -0.180 0.000 1.040 525 I CA -0.826 60.230 61.300 -0.406 0.000 1.068 525 I CB 2.399 40.207 38.000 -0.319 0.000 1.251 525 I HN -0.062 nan 8.210 nan 0.000 0.424 526 V N 6.888 126.726 119.914 -0.128 0.000 2.409 526 V HA 0.467 4.587 4.120 0.001 0.000 0.291 526 V C -0.082 176.005 176.094 -0.012 0.000 1.020 526 V CA -0.519 61.744 62.300 -0.063 0.000 0.848 526 V CB 1.426 33.212 31.823 -0.062 0.000 0.990 526 V HN 0.448 nan 8.190 nan 0.000 0.430 527 L N 4.183 125.414 121.223 0.014 0.000 2.352 527 L HA 0.622 4.963 4.340 0.001 0.000 0.269 527 L C 0.583 177.499 176.870 0.077 0.000 1.034 527 L CA -1.057 53.817 54.840 0.057 0.000 0.806 527 L CB 1.160 43.259 42.059 0.066 0.000 1.244 527 L HN 0.538 nan 8.230 nan 0.000 0.447 528 R N 0.718 121.283 120.500 0.109 0.000 2.500 528 R HA 0.033 4.374 4.340 0.001 0.000 0.281 528 R C 0.375 176.794 176.300 0.198 0.000 0.953 528 R CA 0.188 56.376 56.100 0.146 0.000 1.108 528 R CB -0.258 30.163 30.300 0.202 0.000 0.901 528 R HN 0.813 nan 8.270 nan 0.000 0.410 529 G N 2.001 110.849 108.800 0.081 0.000 2.378 529 G HA2 0.038 3.999 3.960 0.001 0.000 0.255 529 G HA3 0.038 3.999 3.960 0.001 0.000 0.255 529 G C -0.560 174.475 174.900 0.226 0.000 1.270 529 G CA -0.446 44.717 45.100 0.105 0.000 0.876 529 G HN 0.609 nan 8.290 nan 0.000 0.521 530 Q N 1.542 121.455 119.800 0.189 0.000 2.278 530 Q HA 0.529 4.870 4.340 0.001 0.000 0.257 530 Q C 0.356 176.253 176.000 -0.172 0.000 0.928 530 Q CA -0.829 54.843 55.803 -0.218 0.000 0.932 530 Q CB 0.883 29.510 28.738 -0.185 0.000 1.221 530 Q HN 0.755 nan 8.270 nan 0.000 0.434 531 R N 0.477 120.816 120.500 -0.269 0.000 2.930 531 R HA 0.796 5.137 4.340 0.001 0.000 0.257 531 R C -1.084 175.051 176.300 -0.276 0.000 1.107 531 R CA -0.898 55.036 56.100 -0.276 0.000 0.999 531 R CB 0.574 30.748 30.300 -0.210 0.000 1.209 531 R HN 0.400 nan 8.270 nan 0.000 0.486 532 K N 0.356 120.611 120.400 -0.241 0.000 2.098 532 K HA 0.302 4.623 4.320 0.001 0.000 0.261 532 K C 0.161 176.605 176.600 -0.260 0.000 0.987 532 K CA -0.221 55.944 56.287 -0.203 0.000 0.916 532 K CB 0.653 33.065 32.500 -0.147 0.000 1.039 532 K HN 0.772 nan 8.250 nan 0.000 0.455 533 T N -0.055 114.373 114.554 -0.210 0.000 2.926 533 T HA 0.434 4.784 4.350 0.001 0.000 0.307 533 T C 0.089 174.672 174.700 -0.195 0.000 1.059 533 T CA 0.211 62.176 62.100 -0.225 0.000 1.122 533 T CB -0.043 68.755 68.868 -0.115 0.000 0.972 533 T HN 1.074 nan 8.240 nan 0.000 0.545 534 H N -0.483 118.564 119.070 -0.038 0.000 2.961 534 H HA 0.457 5.014 4.556 0.001 0.000 0.371 534 H C -0.187 175.162 175.328 0.035 0.000 1.190 534 H CA -2.666 53.321 56.048 -0.101 0.000 1.138 534 H CB -0.124 29.593 29.762 -0.074 0.000 1.816 534 H HN 0.612 nan 8.280 nan 0.000 0.551 535 F N -1.381 118.669 119.950 0.167 0.000 3.099 535 F HA -0.263 4.265 4.527 0.001 0.000 0.276 535 F C 0.334 176.180 175.800 0.076 0.000 0.914 535 F CA 1.256 59.311 58.000 0.092 0.000 0.948 535 F CB -1.402 37.630 39.000 0.053 0.000 0.983 535 F HN 0.670 nan 8.300 nan 0.000 0.638 536 E N 0.872 121.177 120.200 0.176 0.000 2.313 536 E HA 0.168 4.519 4.350 0.001 0.000 0.276 536 E C 0.799 177.446 176.600 0.079 0.000 1.031 536 E CA -0.345 56.121 56.400 0.112 0.000 0.857 536 E CB 0.359 30.095 29.700 0.060 0.000 1.040 536 E HN 0.256 nan 8.360 nan 0.000 0.408 537 N N 0.985 119.726 118.700 0.070 0.000 2.678 537 N HA -0.274 4.467 4.740 0.001 0.000 0.249 537 N C -0.473 175.072 175.510 0.057 0.000 1.119 537 N CA 1.086 54.167 53.050 0.051 0.000 0.718 537 N CB -1.854 36.654 38.487 0.035 0.000 1.060 537 N HN 0.626 nan 8.380 nan 0.000 0.552 538 C N 0.000 119.351 119.300 0.085 0.000 2.653 538 C HA 0.000 4.461 4.460 0.001 0.000 0.325 538 C CA 0.000 59.080 59.018 0.104 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