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_D 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 0.002 0.000 1.155 301 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 301 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 302 A N 0.206 123.026 122.820 0.001 0.000 2.293 302 A HA 0.729 5.050 4.320 0.002 0.000 0.302 302 A C 0.200 177.789 177.584 0.009 0.000 1.119 302 A CA 0.393 52.433 52.037 0.006 0.000 0.823 302 A CB 0.582 19.585 19.000 0.005 0.000 1.097 302 A HN 0.974 nan 8.150 nan 0.000 0.491 303 Q N 0.097 119.904 119.800 0.013 0.000 2.351 303 Q HA 0.565 4.906 4.340 0.002 0.000 0.273 303 Q C -1.030 174.980 176.000 0.017 0.000 1.077 303 Q CA -0.387 55.422 55.803 0.011 0.000 0.843 303 Q CB 1.109 29.848 28.738 0.003 0.000 1.367 303 Q HN 0.840 nan 8.270 nan 0.000 0.449 304 D N -0.049 120.359 120.400 0.013 0.000 2.468 304 D HA 0.267 4.908 4.640 0.002 0.000 0.218 304 D C 0.076 176.372 176.300 -0.008 0.000 1.155 304 D CA 0.111 54.120 54.000 0.015 0.000 0.924 304 D CB 0.147 40.957 40.800 0.017 0.000 1.029 304 D HN 0.637 nan 8.370 nan 0.000 0.515 305 N N 0.407 119.096 118.700 -0.019 0.000 2.113 305 N HA 0.116 4.857 4.740 0.002 0.000 0.223 305 N C -0.606 174.846 175.510 -0.098 0.000 1.310 305 N CA -0.450 52.568 53.050 -0.053 0.000 0.896 305 N CB 0.834 39.294 38.487 -0.046 0.000 1.097 305 N HN 0.001 nan 8.380 nan 0.000 0.507 306 S N 0.164 115.804 115.700 -0.101 0.000 2.568 306 S HA 0.622 5.093 4.470 0.002 0.000 0.302 306 S C -0.797 173.635 174.600 -0.280 0.000 1.082 306 S CA -0.801 57.256 58.200 -0.239 0.000 1.009 306 S CB 1.753 64.775 63.200 -0.297 0.000 1.069 306 S HN 0.069 nan 8.310 nan 0.000 0.500 307 R N 0.893 121.123 120.500 -0.450 0.000 2.686 307 R HA 0.541 4.882 4.340 0.002 0.000 0.283 307 R C -1.709 174.249 176.300 -0.571 0.000 0.978 307 R CA -0.532 55.376 56.100 -0.321 0.000 0.897 307 R CB 1.100 31.289 30.300 -0.185 0.000 1.192 307 R HN 0.543 nan 8.270 nan 0.000 0.457 308 F N 0.552 120.516 119.950 0.024 0.000 2.469 308 F HA 0.348 4.876 4.527 0.001 0.000 0.332 308 F C 0.699 176.522 175.800 0.038 0.000 1.103 308 F CA -1.036 56.989 58.000 0.041 0.000 0.979 308 F CB 1.456 40.477 39.000 0.035 0.000 1.137 308 F HN 0.009 nan 8.300 nan 0.000 0.463 309 V N 4.933 124.950 119.914 0.170 0.000 2.617 309 V HA -0.072 4.049 4.120 0.002 0.000 0.304 309 V C 0.587 176.742 176.094 0.102 0.000 1.040 309 V CA -0.282 62.071 62.300 0.088 0.000 1.149 309 V CB -0.257 31.563 31.823 -0.004 0.000 0.914 309 V HN 0.345 nan 8.190 nan 0.000 0.487 310 I N 5.364 125.978 120.570 0.074 0.000 2.683 310 I HA 0.081 4.252 4.170 0.002 0.000 0.286 310 I C 1.097 177.255 176.117 0.067 0.000 1.175 310 I CA 0.391 61.734 61.300 0.071 0.000 1.429 310 I CB -0.393 37.642 38.000 0.057 0.000 1.371 310 I HN 0.631 nan 8.210 nan 0.000 0.569 311 R N 3.583 124.132 120.500 0.082 0.000 2.570 311 R HA -0.015 4.326 4.340 0.002 0.000 0.277 311 R C -0.005 176.379 176.300 0.139 0.000 1.039 311 R CA -0.191 55.982 56.100 0.122 0.000 1.065 311 R CB 0.301 30.651 30.300 0.082 0.000 0.964 311 R HN 0.477 nan 8.270 nan 0.000 0.428 312 D N 2.989 123.505 120.400 0.193 0.000 2.393 312 D HA 0.038 4.679 4.640 0.002 0.000 0.232 312 D C 0.371 176.855 176.300 0.307 0.000 1.192 312 D CA -0.039 54.070 54.000 0.182 0.000 0.882 312 D CB 0.563 41.426 40.800 0.104 0.000 1.038 312 D HN 0.367 nan 8.370 nan 0.000 0.499 313 R N 2.632 123.260 120.500 0.213 0.000 2.328 313 R HA 0.098 4.439 4.340 0.002 0.000 0.200 313 R C 0.753 177.164 176.300 0.185 0.000 0.983 313 R CA 0.060 56.281 56.100 0.202 0.000 1.062 313 R CB 0.329 30.695 30.300 0.111 0.000 0.956 313 R HN 0.320 nan 8.270 nan 0.000 0.479 314 N N -0.696 118.123 118.700 0.197 0.000 2.294 314 N HA -0.068 4.673 4.740 0.002 0.000 0.186 314 N C 0.837 176.467 175.510 0.200 0.000 1.107 314 N CA 0.253 53.400 53.050 0.161 0.000 0.884 314 N CB 0.319 38.886 38.487 0.133 0.000 1.030 314 N HN 0.385 nan 8.380 nan 0.000 0.482 315 W N 1.878 123.197 121.300 0.032 0.000 2.526 315 W HA 0.037 4.697 4.660 -0.000 0.000 0.294 315 W C 0.459 176.947 176.519 -0.052 0.000 1.181 315 W CA 0.699 58.020 57.345 -0.040 0.000 1.373 315 W CB -0.169 29.229 29.460 -0.104 0.000 1.112 315 W HN -0.028 nan 8.180 nan 0.000 0.545 316 H N 1.552 120.731 119.070 0.180 0.000 2.757 316 H HA 0.088 4.646 4.556 0.002 0.000 0.370 316 H C -1.757 173.580 175.328 0.016 0.000 1.172 316 H CA -0.591 55.502 56.048 0.075 0.000 1.426 316 H CB 0.040 29.876 29.762 0.123 0.000 1.438 316 H HN -0.115 nan 8.280 nan 0.000 0.612 317 P HA 0.033 nan 4.420 nan 0.000 0.271 317 P C 0.024 177.385 177.300 0.100 0.000 1.218 317 P CA -0.368 62.782 63.100 0.082 0.000 0.780 317 P CB 1.162 32.906 31.700 0.075 0.000 0.901 318 K N 1.242 121.688 120.400 0.076 0.000 2.138 318 K HA 0.261 4.582 4.320 0.002 0.000 0.251 318 K C 1.498 178.140 176.600 0.071 0.000 1.015 318 K CA -0.245 56.084 56.287 0.069 0.000 0.917 318 K CB 0.408 32.941 32.500 0.055 0.000 1.021 318 K HN 0.442 nan 8.250 nan 0.000 0.485 319 A N 1.497 124.350 122.820 0.055 0.000 1.873 319 A HA -0.100 4.221 4.320 0.002 0.000 0.215 319 A C 0.803 178.410 177.584 0.039 0.000 1.186 319 A CA 1.008 53.072 52.037 0.046 0.000 0.616 319 A CB -0.166 18.852 19.000 0.029 0.000 0.823 319 A HN 0.435 nan 8.150 nan 0.000 0.442 320 L N 1.886 123.129 121.223 0.033 0.000 2.259 320 L HA 0.461 4.802 4.340 0.002 0.000 0.288 320 L C -0.205 176.689 176.870 0.041 0.000 1.051 320 L CA 0.598 55.453 54.840 0.024 0.000 0.824 320 L CB 0.853 42.920 42.059 0.014 0.000 1.206 320 L HN 0.243 nan 8.230 nan 0.000 0.429 321 T N 2.455 117.044 114.554 0.057 0.000 3.141 321 T HA 0.403 4.754 4.350 0.002 0.000 0.377 321 T C -2.000 172.750 174.700 0.084 0.000 1.258 321 T CA -1.498 60.652 62.100 0.083 0.000 1.263 321 T CB 1.040 69.990 68.868 0.136 0.000 1.066 321 T HN 0.350 nan 8.240 nan 0.000 0.546 322 P HA -0.168 nan 4.420 nan 0.000 0.218 322 P C 1.069 178.397 177.300 0.048 0.000 1.152 322 P CA 1.232 64.351 63.100 0.031 0.000 0.857 322 P CB 0.113 31.823 31.700 0.017 0.000 0.787 323 D N -2.810 117.633 120.400 0.072 0.000 2.264 323 D HA -0.141 4.500 4.640 0.002 0.000 0.208 323 D C 0.574 176.966 176.300 0.152 0.000 0.966 323 D CA 0.876 54.922 54.000 0.076 0.000 0.864 323 D CB -0.570 40.267 40.800 0.061 0.000 0.933 323 D HN 0.231 nan 8.370 nan 0.000 0.499 324 Y N 2.395 122.725 120.300 0.049 0.000 2.751 324 Y HA 0.183 4.734 4.550 0.002 0.000 0.333 324 Y C 1.066 177.007 175.900 0.068 0.000 1.122 324 Y CA -1.161 57.009 58.100 0.115 0.000 1.367 324 Y CB -0.369 38.179 38.460 0.146 0.000 1.242 324 Y HN -0.245 nan 8.280 nan 0.000 0.505 325 K N 1.335 121.785 120.400 0.083 0.000 2.077 325 K HA -0.214 4.107 4.320 0.002 0.000 0.213 325 K C 1.472 177.988 176.600 -0.139 0.000 1.051 325 K CA 2.391 58.651 56.287 -0.046 0.000 0.929 325 K CB -0.145 32.324 32.500 -0.053 0.000 0.715 325 K HN 0.525 nan 8.250 nan 0.000 0.451 326 T N 0.663 115.078 114.554 -0.231 0.000 3.025 326 T HA -0.097 4.254 4.350 0.002 0.000 0.270 326 T C 1.859 176.352 174.700 -0.346 0.000 1.126 326 T CA 1.403 63.345 62.100 -0.263 0.000 1.105 326 T CB -0.197 68.550 68.868 -0.202 0.000 0.884 326 T HN 0.375 nan 8.240 nan 0.000 0.522 327 S N 0.454 115.870 115.700 -0.473 0.000 2.562 327 S HA 0.143 4.614 4.470 0.002 0.000 0.221 327 S C 1.830 176.349 174.600 -0.135 0.000 0.975 327 S CA -0.074 57.943 58.200 -0.304 0.000 0.918 327 S CB -0.637 62.400 63.200 -0.271 0.000 0.772 327 S HN 0.508 nan 8.310 nan 0.000 0.531 328 I N 1.582 122.083 120.570 -0.114 0.000 2.233 328 I HA 0.011 4.182 4.170 0.002 0.000 0.243 328 I C 2.883 178.969 176.117 -0.051 0.000 1.093 328 I CA 1.251 62.513 61.300 -0.062 0.000 1.380 328 I CB -0.420 37.550 38.000 -0.050 0.000 1.067 328 I HN 0.450 nan 8.210 nan 0.000 0.413 329 A N 0.357 123.141 122.820 -0.059 0.000 2.132 329 A HA 0.072 4.393 4.320 0.002 0.000 0.213 329 A C 1.776 179.336 177.584 -0.041 0.000 1.154 329 A CA 0.413 52.425 52.037 -0.043 0.000 0.753 329 A CB -0.193 18.783 19.000 -0.039 0.000 0.826 329 A HN 0.303 nan 8.150 nan 0.000 0.469 330 R N 0.737 121.203 120.500 -0.057 0.000 2.831 330 R HA 0.199 4.540 4.340 0.002 0.000 0.337 330 R C -0.713 175.567 176.300 -0.033 0.000 1.200 330 R CA 0.382 56.455 56.100 -0.045 0.000 1.088 330 R CB 0.222 30.488 30.300 -0.057 0.000 1.397 330 R HN 0.462 nan 8.270 nan 0.000 0.581 331 S N -0.434 115.251 115.700 -0.026 0.000 2.571 331 S HA 0.526 4.997 4.470 0.002 0.000 0.284 331 S C -2.753 171.844 174.600 -0.005 0.000 1.128 331 S CA -1.821 56.372 58.200 -0.011 0.000 0.970 331 S CB 2.306 65.499 63.200 -0.010 0.000 1.039 331 S HN -0.117 nan 8.310 nan 0.000 0.485 332 P HA 0.325 nan 4.420 nan 0.000 0.268 332 P C 0.472 177.774 177.300 0.004 0.000 1.204 332 P CA -0.527 62.575 63.100 0.003 0.000 0.768 332 P CB 0.503 32.206 31.700 0.006 0.000 0.842 333 R N 0.889 121.391 120.500 0.003 0.000 2.173 333 R HA 0.086 4.427 4.340 0.002 0.000 0.208 333 R C 0.662 176.966 176.300 0.006 0.000 1.035 333 R CA 0.772 56.874 56.100 0.004 0.000 1.004 333 R CB -0.005 30.296 30.300 0.001 0.000 0.917 333 R HN 0.587 nan 8.270 nan 0.000 0.462 334 Q N 0.181 119.985 119.800 0.006 0.000 2.260 334 Q HA 0.438 4.779 4.340 0.002 0.000 0.238 334 Q C -0.361 175.645 176.000 0.010 0.000 0.948 334 Q CA -0.357 55.450 55.803 0.008 0.000 0.895 334 Q CB 1.334 30.076 28.738 0.007 0.000 1.218 334 Q HN 0.060 nan 8.270 nan 0.000 0.470 335 A N 1.791 124.618 122.820 0.011 0.000 2.351 335 A HA 0.397 4.718 4.320 0.002 0.000 0.257 335 A C -0.016 177.576 177.584 0.013 0.000 1.087 335 A CA -0.476 51.569 52.037 0.014 0.000 0.798 335 A CB 0.150 19.159 19.000 0.015 0.000 1.033 335 A HN 0.658 nan 8.150 nan 0.000 0.488 336 L N 1.901 123.133 121.223 0.015 0.000 2.410 336 L HA 0.191 4.532 4.340 0.002 0.000 0.273 336 L C -0.217 176.662 176.870 0.015 0.000 1.152 336 L CA -0.513 54.335 54.840 0.014 0.000 0.855 336 L CB 0.580 42.647 42.059 0.014 0.000 1.129 336 L HN 0.390 nan 8.230 nan 0.000 0.463 337 V N 2.684 122.607 119.914 0.014 0.000 2.488 337 V HA 0.068 4.189 4.120 0.002 0.000 0.277 337 V C 0.553 176.657 176.094 0.017 0.000 1.046 337 V CA -0.160 62.149 62.300 0.015 0.000 0.986 337 V CB 1.234 33.065 31.823 0.013 0.000 0.989 337 V HN 0.787 nan 8.190 nan 0.000 0.475 338 S N 6.590 122.302 115.700 0.020 0.000 2.474 338 S HA 0.588 5.059 4.470 0.002 0.000 0.276 338 S C -0.127 174.487 174.600 0.024 0.000 1.227 338 S CA -0.334 57.880 58.200 0.023 0.000 1.050 338 S CB 0.174 63.389 63.200 0.026 0.000 0.939 338 S HN 0.646 nan 8.310 nan 0.000 0.490 339 I N 1.286 121.871 120.570 0.025 0.000 2.646 339 I HA 0.704 4.875 4.170 0.002 0.000 0.299 339 I C -2.368 173.769 176.117 0.033 0.000 1.036 339 I CA -2.532 58.784 61.300 0.026 0.000 1.074 339 I CB 1.309 39.323 38.000 0.023 0.000 1.258 339 I HN 0.322 nan 8.210 nan 0.000 0.430 340 P HA 0.218 nan 4.420 nan 0.000 0.274 340 P C -1.219 176.107 177.300 0.044 0.000 1.237 340 P CA -0.330 62.794 63.100 0.039 0.000 0.793 340 P CB 0.740 32.461 31.700 0.035 0.000 0.977 341 Q N 0.544 120.377 119.800 0.055 0.000 2.304 341 Q HA 0.359 4.700 4.340 0.002 0.000 0.260 341 Q C 0.438 176.472 176.000 0.057 0.000 0.965 341 Q CA -0.131 55.713 55.803 0.069 0.000 0.898 341 Q CB 0.858 29.659 28.738 0.105 0.000 1.196 341 Q HN 0.600 nan 8.270 nan 0.000 0.402 342 S N 1.261 116.994 115.700 0.054 0.000 2.810 342 S HA 0.397 4.868 4.470 0.002 0.000 0.315 342 S C 0.716 175.346 174.600 0.049 0.000 1.138 342 S CA -0.904 57.321 58.200 0.042 0.000 0.889 342 S CB 0.479 63.697 63.200 0.031 0.000 1.236 342 S HN 0.749 nan 8.310 nan 0.000 0.548 343 I N 1.116 121.708 120.570 0.037 0.000 2.423 343 I HA -0.158 4.013 4.170 0.002 0.000 0.254 343 I C 1.926 178.063 176.117 0.033 0.000 1.151 343 I CA 1.314 62.636 61.300 0.037 0.000 1.421 343 I CB -0.303 37.711 38.000 0.024 0.000 1.079 343 I HN 0.716 nan 8.210 nan 0.000 0.431 344 S N 0.430 116.146 115.700 0.027 0.000 2.402 344 S HA -0.153 4.318 4.470 0.002 0.000 0.229 344 S C 1.636 176.246 174.600 0.016 0.000 1.021 344 S CA 1.401 59.612 58.200 0.018 0.000 0.974 344 S CB -0.071 63.138 63.200 0.015 0.000 0.800 344 S HN 0.519 nan 8.310 nan 0.000 0.484 345 E N 0.249 120.466 120.200 0.029 0.000 2.251 345 E HA 0.022 4.372 4.350 0.002 0.000 0.194 345 E C 2.139 178.756 176.600 0.029 0.000 0.964 345 E CA 1.045 57.458 56.400 0.021 0.000 0.868 345 E CB -0.187 29.534 29.700 0.036 0.000 0.828 345 E HN 0.577 nan 8.360 nan 0.000 0.481 346 T N -1.437 113.184 114.554 0.111 0.000 3.148 346 T HA 0.036 4.387 4.350 0.002 0.000 0.253 346 T C 0.922 175.742 174.700 0.199 0.000 1.134 346 T CA 0.421 62.677 62.100 0.259 0.000 1.051 346 T CB -0.458 68.587 68.868 0.295 0.000 0.959 346 T HN 0.135 nan 8.240 nan 0.000 0.525 347 T N -1.701 112.898 114.554 0.075 0.000 2.949 347 T HA 0.780 5.131 4.350 0.002 0.000 0.287 347 T C -0.001 174.696 174.700 -0.006 0.000 1.034 347 T CA -0.488 61.639 62.100 0.045 0.000 1.018 347 T CB 1.928 70.813 68.868 0.028 0.000 1.135 347 T HN 0.525 nan 8.240 nan 0.000 0.532 348 G N 0.614 109.404 108.800 -0.017 0.000 2.547 348 G HA2 0.625 4.586 3.960 0.002 0.000 0.291 348 G HA3 0.625 4.586 3.960 0.002 0.000 0.291 348 G C -3.141 171.709 174.900 -0.084 0.000 1.471 348 G CA -1.160 43.915 45.100 -0.041 0.000 0.798 348 G HN 0.788 nan 8.290 nan 0.000 0.504 349 P HA 0.181 nan 4.420 nan 0.000 0.271 349 P C -0.952 176.068 177.300 -0.468 0.000 1.216 349 P CA -0.371 62.500 63.100 -0.381 0.000 0.776 349 P CB 1.204 32.553 31.700 -0.585 0.000 0.881 350 N N 2.084 120.508 118.700 -0.459 0.000 2.372 350 N HA 0.195 4.936 4.740 0.002 0.000 0.291 350 N C -0.814 174.455 175.510 -0.402 0.000 1.024 350 N CA -0.461 52.418 53.050 -0.284 0.000 0.873 350 N CB 0.622 39.024 38.487 -0.140 0.000 1.206 350 N HN 0.220 nan 8.380 nan 0.000 0.486 351 F N 1.525 121.496 119.950 0.034 0.000 2.750 351 F HA 0.248 4.776 4.527 0.002 0.000 0.297 351 F C 1.862 177.719 175.800 0.095 0.000 1.138 351 F CA -0.396 57.644 58.000 0.066 0.000 1.346 351 F CB 0.531 39.613 39.000 0.137 0.000 0.965 351 F HN 0.422 nan 8.300 nan 0.000 0.514 352 S N -0.923 114.815 115.700 0.063 0.000 2.423 352 S HA -0.176 4.295 4.470 0.002 0.000 0.231 352 S C 1.329 175.917 174.600 -0.020 0.000 1.014 352 S CA 1.211 59.397 58.200 -0.023 0.000 0.965 352 S CB -0.406 62.635 63.200 -0.265 0.000 0.785 352 S HN 0.582 nan 8.310 nan 0.000 0.495 353 H N -0.467 118.683 119.070 0.135 0.000 2.539 353 H HA 0.318 4.875 4.556 0.002 0.000 0.269 353 H C 0.009 175.352 175.328 0.026 0.000 0.980 353 H CA -0.557 55.536 56.048 0.076 0.000 1.152 353 H CB 0.156 29.939 29.762 0.036 0.000 1.407 353 H HN 0.149 nan 8.280 nan 0.000 0.564 354 L N 1.577 122.836 121.223 0.059 0.000 2.416 354 L HA 0.216 4.557 4.340 0.002 0.000 0.272 354 L C 0.959 177.604 176.870 -0.375 0.000 1.161 354 L CA -0.024 54.693 54.840 -0.205 0.000 0.845 354 L CB 0.710 42.537 42.059 -0.388 0.000 1.119 354 L HN 0.153 nan 8.230 nan 0.000 0.464 355 G N 5.167 113.810 108.800 -0.262 0.000 2.716 355 G HA2 0.203 4.164 3.960 0.002 0.000 0.296 355 G HA3 0.203 4.164 3.960 0.002 0.000 0.296 355 G C -0.411 174.378 174.900 -0.184 0.000 0.811 355 G CA -0.388 44.624 45.100 -0.146 0.000 1.758 355 G HN 0.424 nan 8.290 nan 0.000 0.512 356 F N 1.550 121.530 119.950 0.050 0.000 2.484 356 F HA 0.402 4.930 4.527 0.002 0.000 0.360 356 F C 1.388 177.211 175.800 0.038 0.000 1.101 356 F CA -0.073 57.955 58.000 0.048 0.000 1.251 356 F CB 1.081 40.110 39.000 0.049 0.000 1.132 356 F HN 0.426 nan 8.300 nan 0.000 0.570 357 G N 1.029 109.959 108.800 0.216 0.000 2.599 357 G HA2 0.402 4.363 3.960 0.002 0.000 0.264 357 G HA3 0.402 4.363 3.960 0.002 0.000 0.264 357 G C 0.757 175.724 174.900 0.111 0.000 1.200 357 G CA -0.207 44.962 45.100 0.115 0.000 0.896 357 G HN 0.886 nan 8.290 nan 0.000 0.536 358 A N -0.244 122.556 122.820 -0.033 0.000 1.933 358 A HA -0.053 4.268 4.320 0.002 0.000 0.218 358 A C 1.652 179.193 177.584 -0.072 0.000 1.175 358 A CA 1.347 53.306 52.037 -0.130 0.000 0.628 358 A CB -0.359 18.417 19.000 -0.373 0.000 0.814 358 A HN 0.624 nan 8.150 nan 0.000 0.444 359 H N -0.694 118.451 119.070 0.126 0.000 2.505 359 H HA 0.147 4.704 4.556 0.002 0.000 0.286 359 H C 0.310 175.679 175.328 0.069 0.000 1.072 359 H CA -0.084 55.987 56.048 0.037 0.000 1.141 359 H CB -0.013 29.759 29.762 0.016 0.000 1.550 359 H HN 0.400 nan 8.280 nan 0.000 0.547 360 D N 0.306 120.875 120.400 0.282 0.000 2.265 360 D HA -0.139 4.502 4.640 0.002 0.000 0.208 360 D C 1.783 178.295 176.300 0.354 0.000 0.977 360 D CA 1.237 55.416 54.000 0.297 0.000 0.871 360 D CB 0.004 41.011 40.800 0.345 0.000 0.925 360 D HN 0.767 nan 8.370 nan 0.000 0.485 361 H N -2.870 116.343 119.070 0.238 0.000 2.622 361 H HA 0.245 4.802 4.556 0.002 0.000 0.269 361 H C -0.062 175.477 175.328 0.351 0.000 0.977 361 H CA -0.352 55.883 56.048 0.312 0.000 1.179 361 H CB 0.387 30.167 29.762 0.030 0.000 1.458 361 H HN -0.210 nan 8.280 nan 0.000 0.531 362 D N 1.262 121.543 120.400 -0.198 0.000 2.473 362 D HA 0.091 4.732 4.640 0.002 0.000 0.226 362 D C 0.327 176.646 176.300 0.033 0.000 1.089 362 D CA -0.464 53.460 54.000 -0.127 0.000 0.883 362 D CB 1.047 41.682 40.800 -0.275 0.000 1.029 362 D HN 0.227 nan 8.370 nan 0.000 0.517 363 L N 3.378 124.670 121.223 0.115 0.000 2.622 363 L HA -0.008 4.333 4.340 0.002 0.000 0.233 363 L C 1.943 178.927 176.870 0.190 0.000 1.156 363 L CA 0.480 55.390 54.840 0.116 0.000 0.866 363 L CB -0.184 41.967 42.059 0.154 0.000 0.980 363 L HN 0.401 nan 8.230 nan 0.000 0.448 364 L N -1.579 119.730 121.223 0.142 0.000 2.446 364 L HA 0.054 4.395 4.340 0.002 0.000 0.219 364 L C 1.627 178.531 176.870 0.057 0.000 1.116 364 L CA 1.376 56.292 54.840 0.127 0.000 0.844 364 L CB 0.039 42.142 42.059 0.073 0.000 0.970 364 L HN 0.195 nan 8.230 nan 0.000 0.457 365 L N -1.538 119.677 121.223 -0.014 0.000 2.948 365 L HA 0.158 4.499 4.340 0.002 0.000 0.259 365 L C 1.470 178.332 176.870 -0.014 0.000 1.136 365 L CA 0.094 54.872 54.840 -0.102 0.000 0.959 365 L CB -0.124 41.684 42.059 -0.420 0.000 1.370 365 L HN 0.229 nan 8.230 nan 0.000 0.552 366 N N 0.252 118.994 118.700 0.070 0.000 2.512 366 N HA -0.171 4.570 4.740 0.002 0.000 0.183 366 N C 1.286 176.889 175.510 0.154 0.000 1.073 366 N CA 1.048 54.179 53.050 0.135 0.000 0.911 366 N CB -0.177 38.396 38.487 0.142 0.000 0.964 366 N HN 0.284 nan 8.380 nan 0.000 0.447 367 F N 1.078 121.015 119.950 -0.021 0.000 2.387 367 F HA 0.297 4.825 4.527 0.002 0.000 0.278 367 F C 0.428 176.228 175.800 -0.001 0.000 1.010 367 F CA -0.097 57.885 58.000 -0.030 0.000 1.236 367 F CB -0.302 38.658 39.000 -0.066 0.000 1.137 367 F HN 0.033 nan 8.300 nan 0.000 0.604 368 N N 2.145 120.912 118.700 0.111 0.000 2.648 368 N HA -0.269 4.472 4.740 0.002 0.000 0.296 368 N C -0.975 174.483 175.510 -0.086 0.000 1.414 368 N CA 0.825 53.891 53.050 0.028 0.000 0.968 368 N CB -0.343 38.152 38.487 0.013 0.000 1.025 368 N HN 0.521 nan 8.380 nan 0.000 0.504 369 N N 2.444 121.129 118.700 -0.025 0.000 2.599 369 N HA 0.194 4.935 4.740 0.002 0.000 0.309 369 N C 0.433 175.941 175.510 -0.004 0.000 1.743 369 N CA 0.463 53.483 53.050 -0.051 0.000 0.918 369 N CB 0.548 39.005 38.487 -0.050 0.000 1.339 369 N HN 0.811 nan 8.380 nan 0.000 0.493 370 G N 0.095 108.895 108.800 -0.000 0.000 2.203 370 G HA2 -0.096 3.865 3.960 0.002 0.000 0.231 370 G HA3 -0.096 3.865 3.960 0.002 0.000 0.231 370 G C 0.185 175.098 174.900 0.021 0.000 1.058 370 G CA -0.136 44.969 45.100 0.008 0.000 0.781 370 G HN 0.713 nan 8.290 nan 0.000 0.496 371 G N -1.782 107.037 108.800 0.033 0.000 2.349 371 G HA2 0.637 4.598 3.960 0.002 0.000 0.294 371 G HA3 0.637 4.598 3.960 0.002 0.000 0.294 371 G C -1.760 173.172 174.900 0.053 0.000 1.380 371 G CA -0.629 44.495 45.100 0.040 0.000 0.811 371 G HN 0.892 nan 8.290 nan 0.000 0.519 372 L N 1.000 122.250 121.223 0.046 0.000 2.325 372 L HA 0.677 5.018 4.340 0.002 0.000 0.278 372 L C -2.050 174.852 176.870 0.054 0.000 1.023 372 L CA -1.878 52.991 54.840 0.049 0.000 0.811 372 L CB 1.691 43.765 42.059 0.025 0.000 1.249 372 L HN 0.288 nan 8.230 nan 0.000 0.431 373 P HA 0.296 nan 4.420 nan 0.000 0.275 373 P C -0.729 176.543 177.300 -0.047 0.000 1.228 373 P CA -0.136 62.978 63.100 0.024 0.000 0.786 373 P CB 0.518 32.234 31.700 0.026 0.000 0.927 374 I N 1.985 122.510 120.570 -0.076 0.000 2.395 374 I HA 0.579 4.750 4.170 0.002 0.000 0.289 374 I C 1.030 177.060 176.117 -0.145 0.000 1.023 374 I CA 0.674 61.923 61.300 -0.084 0.000 1.350 374 I CB 0.442 38.405 38.000 -0.062 0.000 1.409 374 I HN 0.554 nan 8.210 nan 0.000 0.507 375 G N 4.651 113.376 108.800 -0.124 0.000 2.369 375 G HA2 0.016 3.977 3.960 0.002 0.000 0.307 375 G HA3 0.016 3.977 3.960 0.002 0.000 0.307 375 G C -1.409 173.422 174.900 -0.115 0.000 1.327 375 G CA -0.998 44.012 45.100 -0.150 0.000 0.963 375 G HN 0.548 nan 8.290 nan 0.000 0.590 376 E N 0.928 121.056 120.200 -0.119 0.000 2.104 376 E HA 0.312 4.663 4.350 0.002 0.000 0.278 376 E C 0.356 176.924 176.600 -0.054 0.000 1.127 376 E CA -0.214 56.139 56.400 -0.078 0.000 0.897 376 E CB 0.588 30.236 29.700 -0.086 0.000 1.043 376 E HN 0.383 nan 8.360 nan 0.000 0.410 377 R N 3.295 123.782 120.500 -0.022 0.000 2.458 377 R HA 0.175 4.516 4.340 0.002 0.000 0.303 377 R C 0.254 176.588 176.300 0.057 0.000 1.013 377 R CA 0.344 56.452 56.100 0.014 0.000 1.026 377 R CB -0.245 30.067 30.300 0.019 0.000 0.948 377 R HN 0.533 nan 8.270 nan 0.000 0.417 378 I N -0.863 119.768 120.570 0.101 0.000 2.969 378 I HA 0.547 4.718 4.170 0.002 0.000 0.307 378 I C -0.681 175.565 176.117 0.214 0.000 1.149 378 I CA -1.287 60.121 61.300 0.180 0.000 1.008 378 I CB 2.062 40.231 38.000 0.281 0.000 1.232 378 I HN 0.360 nan 8.210 nan 0.000 0.435 379 I N 4.004 124.715 120.570 0.235 0.000 2.378 379 I HA 0.429 4.600 4.170 0.002 0.000 0.291 379 I C -0.765 175.546 176.117 0.323 0.000 0.992 379 I CA -1.021 60.425 61.300 0.242 0.000 1.154 379 I CB 2.036 40.132 38.000 0.159 0.000 1.315 379 I HN 0.312 nan 8.210 nan 0.000 0.448 380 V N 6.319 126.471 119.914 0.397 0.000 2.313 380 V HA 0.690 4.811 4.120 0.002 0.000 0.278 380 V C 0.216 176.562 176.094 0.420 0.000 1.017 380 V CA -0.304 62.282 62.300 0.477 0.000 0.823 380 V CB 0.924 33.101 31.823 0.590 0.000 1.010 380 V HN 0.832 nan 8.190 nan 0.000 0.443 381 A N 3.617 126.549 122.820 0.188 0.000 2.430 381 A HA 1.090 5.411 4.320 0.002 0.000 0.300 381 A C 0.154 177.557 177.584 -0.301 0.000 1.124 381 A CA -0.085 51.859 52.037 -0.154 0.000 0.766 381 A CB 2.190 21.151 19.000 -0.065 0.000 1.328 381 A HN 1.345 nan 8.150 nan 0.000 0.424 382 G N -0.474 107.940 108.800 -0.643 0.000 2.325 382 G HA2 0.513 4.474 3.960 0.002 0.000 0.295 382 G HA3 0.513 4.474 3.960 0.002 0.000 0.295 382 G C -1.561 173.188 174.900 -0.252 0.000 1.274 382 G CA -0.715 44.200 45.100 -0.310 0.000 0.857 382 G HN 0.772 nan 8.290 nan 0.000 0.499 383 R N -0.919 119.500 120.500 -0.135 0.000 2.750 383 R HA 0.677 5.018 4.340 0.002 0.000 0.281 383 R C -1.318 174.943 176.300 -0.065 0.000 0.972 383 R CA -0.627 55.302 56.100 -0.284 0.000 0.912 383 R CB 2.350 32.306 30.300 -0.573 0.000 1.187 383 R HN 0.405 nan 8.270 nan 0.000 0.464 384 V N 4.978 124.865 119.914 -0.045 0.000 2.334 384 V HA 0.390 4.511 4.120 0.002 0.000 0.281 384 V C -0.077 175.986 176.094 -0.051 0.000 1.016 384 V CA -0.589 61.704 62.300 -0.011 0.000 0.832 384 V CB 1.128 32.980 31.823 0.048 0.000 0.999 384 V HN 0.569 nan 8.190 nan 0.000 0.439 385 V N 1.366 121.249 119.914 -0.052 0.000 3.074 385 V HA 0.844 4.965 4.120 0.002 0.000 0.314 385 V C -0.549 175.544 176.094 -0.002 0.000 1.117 385 V CA -0.846 61.434 62.300 -0.033 0.000 1.014 385 V CB 2.250 34.042 31.823 -0.052 0.000 1.057 385 V HN 0.749 nan 8.190 nan 0.000 0.438 386 D N 0.805 121.225 120.400 0.034 0.000 2.506 386 D HA 0.243 4.884 4.640 0.002 0.000 0.272 386 D C 0.792 177.095 176.300 0.004 0.000 1.214 386 D CA -0.394 53.639 54.000 0.056 0.000 1.067 386 D CB 0.871 41.752 40.800 0.136 0.000 1.117 386 D HN 0.622 nan 8.370 nan 0.000 0.578 387 Q N -1.351 118.415 119.800 -0.058 0.000 2.364 387 Q HA -0.137 4.204 4.340 0.002 0.000 0.209 387 Q C 1.103 176.955 176.000 -0.247 0.000 0.977 387 Q CA 1.106 56.790 55.803 -0.199 0.000 0.885 387 Q CB -0.276 28.277 28.738 -0.309 0.000 0.941 387 Q HN 0.546 nan 8.270 nan 0.000 0.464 388 Y N -1.049 119.236 120.300 -0.025 0.000 2.511 388 Y HA 0.124 4.675 4.550 0.002 0.000 0.279 388 Y C 1.636 177.520 175.900 -0.026 0.000 1.157 388 Y CA 0.345 58.429 58.100 -0.026 0.000 1.300 388 Y CB 0.799 39.244 38.460 -0.025 0.000 1.052 388 Y HN 0.223 nan 8.280 nan 0.000 0.529 389 G N 0.547 109.401 108.800 0.090 0.000 2.175 389 G HA2 -0.311 3.650 3.960 0.002 0.000 0.244 389 G HA3 -0.311 3.650 3.960 0.002 0.000 0.244 389 G C 0.307 175.231 174.900 0.040 0.000 0.982 389 G CA -0.061 45.064 45.100 0.041 0.000 0.641 389 G HN 0.296 nan 8.290 nan 0.000 0.527 390 K N 1.525 121.969 120.400 0.073 0.000 2.379 390 K HA 0.411 4.732 4.320 0.002 0.000 0.284 390 K C -2.224 174.391 176.600 0.026 0.000 1.044 390 K CA -1.586 54.728 56.287 0.046 0.000 0.974 390 K CB 0.693 33.226 32.500 0.056 0.000 0.962 390 K HN 0.053 nan 8.250 nan 0.000 0.474 391 P HA -0.049 nan 4.420 nan 0.000 0.269 391 P C -1.136 176.168 177.300 0.006 0.000 1.209 391 P CA -0.293 62.794 63.100 -0.022 0.000 0.776 391 P CB 0.683 32.363 31.700 -0.033 0.000 0.876 392 V N 5.130 125.047 119.914 0.006 0.000 2.275 392 V HA 0.280 4.401 4.120 0.002 0.000 0.272 392 V C -1.819 174.296 176.094 0.036 0.000 1.028 392 V CA -1.662 60.660 62.300 0.037 0.000 0.810 392 V CB 0.749 32.605 31.823 0.054 0.000 1.043 392 V HN 0.574 nan 8.190 nan 0.000 0.453 393 P HA 0.292 nan 4.420 nan 0.000 0.278 393 P C -0.117 177.212 177.300 0.050 0.000 1.258 393 P CA -0.465 62.657 63.100 0.038 0.000 0.811 393 P CB 0.531 32.251 31.700 0.032 0.000 1.063 394 N N -2.424 116.304 118.700 0.046 0.000 2.714 394 N HA -0.150 4.591 4.740 0.002 0.000 0.252 394 N C -0.352 175.219 175.510 0.102 0.000 1.014 394 N CA 0.803 53.887 53.050 0.057 0.000 0.735 394 N CB -1.393 37.118 38.487 0.041 0.000 0.924 394 N HN 0.449 nan 8.380 nan 0.000 0.540 395 T N 0.216 114.833 114.554 0.104 0.000 2.918 395 T HA 0.559 4.910 4.350 0.002 0.000 0.286 395 T C -0.569 174.218 174.700 0.146 0.000 1.026 395 T CA -0.702 61.486 62.100 0.147 0.000 1.031 395 T CB 1.169 70.107 68.868 0.117 0.000 1.046 395 T HN 0.184 nan 8.240 nan 0.000 0.479 396 L N 5.170 126.503 121.223 0.184 0.000 2.281 396 L HA 0.593 4.934 4.340 0.002 0.000 0.285 396 L C -0.993 175.923 176.870 0.076 0.000 1.074 396 L CA -0.035 54.863 54.840 0.095 0.000 0.817 396 L CB 0.682 42.682 42.059 -0.098 0.000 1.168 396 L HN 0.366 nan 8.230 nan 0.000 0.434 397 V N 5.323 125.291 119.914 0.090 0.000 2.409 397 V HA 0.508 4.629 4.120 0.002 0.000 0.291 397 V C -0.259 175.942 176.094 0.179 0.000 1.020 397 V CA -0.676 61.698 62.300 0.123 0.000 0.848 397 V CB 1.472 33.342 31.823 0.078 0.000 0.990 397 V HN 0.762 nan 8.190 nan 0.000 0.430 398 E N 4.755 125.012 120.200 0.095 0.000 2.238 398 E HA 0.818 5.169 4.350 0.002 0.000 0.267 398 E C -0.864 175.647 176.600 -0.149 0.000 0.887 398 E CA -0.858 55.575 56.400 0.056 0.000 0.769 398 E CB 2.520 32.281 29.700 0.102 0.000 1.187 398 E HN 0.740 nan 8.360 nan 0.000 0.416 399 M N 0.397 119.827 119.600 -0.282 0.000 2.531 399 M HA 0.743 5.224 4.480 0.002 0.000 0.286 399 M C -1.916 174.347 176.300 -0.062 0.000 1.232 399 M CA -0.684 54.300 55.300 -0.527 0.000 0.877 399 M CB 1.268 33.018 32.600 -1.417 0.000 1.726 399 M HN 0.560 nan 8.290 nan 0.000 0.463 400 W N 0.753 121.895 121.300 -0.262 0.000 3.167 400 W HA 0.855 5.517 4.660 0.003 0.000 0.324 400 W C -1.684 174.855 176.519 0.033 0.000 1.230 400 W CA -0.456 56.819 57.345 -0.117 0.000 1.184 400 W CB 0.884 30.291 29.460 -0.088 0.000 1.414 400 W HN 1.174 nan 8.180 nan 0.000 0.551 401 Q N 1.546 121.468 119.800 0.203 0.000 2.814 401 Q HA 0.824 5.165 4.340 0.002 0.000 0.322 401 Q C -1.392 174.673 176.000 0.108 0.000 0.861 401 Q CA -1.256 54.626 55.803 0.131 0.000 0.773 401 Q CB 1.551 30.321 28.738 0.053 0.000 1.423 401 Q HN 0.897 nan 8.270 nan 0.000 0.495 402 A N 0.735 123.475 122.820 -0.133 0.000 2.247 402 A HA 0.660 4.981 4.320 0.002 0.000 0.313 402 A C -0.416 177.137 177.584 -0.051 0.000 1.109 402 A CA -0.189 51.623 52.037 -0.375 0.000 0.890 402 A CB 0.280 18.855 19.000 -0.709 0.000 1.239 402 A HN 0.817 nan 8.150 nan 0.000 0.506 403 N N -0.796 117.854 118.700 -0.084 0.000 2.418 403 N HA 0.413 5.154 4.740 0.002 0.000 0.283 403 N C 0.861 176.231 175.510 -0.233 0.000 1.267 403 N CA 0.186 53.106 53.050 -0.216 0.000 0.975 403 N CB 0.108 38.516 38.487 -0.131 0.000 1.167 403 N HN 0.632 nan 8.380 nan 0.000 0.581 404 A N -1.468 121.179 122.820 -0.288 0.000 2.076 404 A HA 0.018 4.339 4.320 0.002 0.000 0.220 404 A C 1.807 179.337 177.584 -0.090 0.000 1.160 404 A CA 1.696 53.614 52.037 -0.199 0.000 0.653 404 A CB -1.492 17.388 19.000 -0.200 0.000 0.801 404 A HN 0.818 nan 8.150 nan 0.000 0.455 405 G N -2.462 106.308 108.800 -0.050 0.000 2.887 405 G HA2 0.382 4.343 3.960 0.002 0.000 0.211 405 G HA3 0.382 4.343 3.960 0.002 0.000 0.211 405 G C 1.047 176.058 174.900 0.185 0.000 1.152 405 G CA 0.498 45.624 45.100 0.045 0.000 0.769 405 G HN 1.623 nan 8.290 nan 0.000 0.541 406 G N -0.613 108.258 108.800 0.118 0.000 2.131 406 G HA2 -0.188 3.773 3.960 0.002 0.000 0.201 406 G HA3 -0.188 3.773 3.960 0.002 0.000 0.201 406 G C 0.127 175.087 174.900 0.100 0.000 1.000 406 G CA 0.111 45.330 45.100 0.198 0.000 0.680 406 G HN 0.657 nan 8.290 nan 0.000 0.514 407 R N 0.513 121.015 120.500 0.003 0.000 2.338 407 R HA 0.675 5.016 4.340 0.002 0.000 0.317 407 R C 0.028 176.252 176.300 -0.128 0.000 0.968 407 R CA -0.712 55.390 56.100 0.005 0.000 0.849 407 R CB 0.347 30.664 30.300 0.029 0.000 1.128 407 R HN 0.408 nan 8.270 nan 0.000 0.448 408 H N 1.625 120.678 119.070 -0.028 0.000 2.482 408 H HA 0.344 4.901 4.556 0.001 0.000 0.344 408 H C -0.167 175.170 175.328 0.016 0.000 1.151 408 H CA -0.577 55.467 56.048 -0.007 0.000 1.300 408 H CB 1.124 30.866 29.762 -0.034 0.000 1.494 408 H HN 0.353 nan 8.280 nan 0.000 0.542 409 R N 2.672 123.242 120.500 0.116 0.000 3.701 409 R HA 0.106 4.447 4.340 0.002 0.000 0.210 409 R C -0.980 175.366 176.300 0.077 0.000 1.598 409 R CA -0.081 56.036 56.100 0.028 0.000 1.427 409 R CB -0.556 29.670 30.300 -0.124 0.000 1.339 409 R HN 0.625 nan 8.270 nan 0.000 0.720 410 H N 0.836 119.913 119.070 0.011 0.000 2.930 410 H HA 0.174 4.732 4.556 0.002 0.000 0.371 410 H C -0.157 175.169 175.328 -0.003 0.000 1.169 410 H CA -0.648 55.392 56.048 -0.013 0.000 1.157 410 H CB 1.851 31.591 29.762 -0.036 0.000 1.789 410 H HN 0.148 nan 8.280 nan 0.000 0.547 411 K N 1.429 121.934 120.400 0.175 0.000 2.211 411 K HA 0.024 4.345 4.320 0.002 0.000 0.203 411 K C 1.359 178.070 176.600 0.184 0.000 1.050 411 K CA 1.086 57.457 56.287 0.140 0.000 0.945 411 K CB 0.133 32.665 32.500 0.055 0.000 0.732 411 K HN 0.516 nan 8.250 nan 0.000 0.451 412 N N 0.507 119.391 118.700 0.306 0.000 2.494 412 N HA -0.085 4.656 4.740 0.002 0.000 0.182 412 N C -0.256 175.265 175.510 0.019 0.000 1.076 412 N CA 0.015 53.116 53.050 0.085 0.000 0.908 412 N CB 0.199 38.659 38.487 -0.045 0.000 0.967 412 N HN 0.081 nan 8.380 nan 0.000 0.449 413 D N 0.994 121.422 120.400 0.047 0.000 2.365 413 D HA 0.093 4.734 4.640 0.002 0.000 0.237 413 D C 0.228 176.587 176.300 0.097 0.000 1.190 413 D CA -0.154 53.881 54.000 0.058 0.000 0.867 413 D CB 0.485 41.342 40.800 0.095 0.000 1.050 413 D HN -0.080 nan 8.370 nan 0.000 0.491 414 R N 3.133 123.695 120.500 0.103 0.000 2.466 414 R HA 0.040 4.381 4.340 0.002 0.000 0.279 414 R C -0.102 176.291 176.300 0.154 0.000 0.976 414 R CA -0.599 55.563 56.100 0.103 0.000 1.081 414 R CB -0.928 29.418 30.300 0.077 0.000 1.215 414 R HN 0.430 nan 8.270 nan 0.000 0.546 415 Y N 2.338 122.659 120.300 0.035 0.000 2.511 415 Y HA -0.049 4.503 4.550 0.002 0.000 0.332 415 Y C 1.591 177.517 175.900 0.044 0.000 1.177 415 Y CA -0.812 57.314 58.100 0.043 0.000 1.422 415 Y CB 0.684 39.177 38.460 0.054 0.000 1.271 415 Y HN 0.068 nan 8.280 nan 0.000 0.550 416 L N 3.183 124.241 121.223 -0.274 0.000 2.450 416 L HA 0.159 4.500 4.340 0.002 0.000 0.224 416 L C 1.085 177.695 176.870 -0.433 0.000 1.149 416 L CA 0.702 55.360 54.840 -0.302 0.000 0.816 416 L CB -1.044 40.934 42.059 -0.136 0.000 0.932 416 L HN 0.601 nan 8.230 nan 0.000 0.449 417 A N 2.118 124.447 122.820 -0.818 0.000 2.450 417 A HA 0.448 4.769 4.320 0.002 0.000 0.255 417 A C -1.922 175.525 177.584 -0.228 0.000 1.096 417 A CA -1.137 50.616 52.037 -0.473 0.000 0.778 417 A CB -0.484 18.237 19.000 -0.465 0.000 1.031 417 A HN 0.175 nan 8.150 nan 0.000 0.494 418 P HA 0.203 nan 4.420 nan 0.000 0.272 418 P C -0.503 176.772 177.300 -0.042 0.000 1.230 418 P CA -0.162 62.897 63.100 -0.069 0.000 0.788 418 P CB 0.639 32.310 31.700 -0.048 0.000 0.949 419 L N 1.446 122.660 121.223 -0.016 0.000 2.395 419 L HA 0.208 4.549 4.340 0.002 0.000 0.269 419 L C 1.034 177.912 176.870 0.014 0.000 1.133 419 L CA -0.147 54.695 54.840 0.002 0.000 0.812 419 L CB 0.231 42.297 42.059 0.012 0.000 1.125 419 L HN 0.366 nan 8.230 nan 0.000 0.452 420 D N 4.495 124.912 120.400 0.028 0.000 2.313 420 D HA 0.152 4.793 4.640 0.002 0.000 0.239 420 D C -1.599 174.759 176.300 0.096 0.000 1.142 420 D CA -1.847 52.184 54.000 0.051 0.000 0.847 420 D CB 1.680 42.508 40.800 0.047 0.000 1.082 420 D HN 0.249 nan 8.370 nan 0.000 0.480 421 P HA -0.062 nan 4.420 nan 0.000 0.231 421 P C -0.104 177.396 177.300 0.333 0.000 1.158 421 P CA 0.683 63.905 63.100 0.203 0.000 0.763 421 P CB 0.311 32.090 31.700 0.132 0.000 0.805 422 N N -1.778 117.095 118.700 0.289 0.000 2.200 422 N HA 0.199 4.940 4.740 0.002 0.000 0.224 422 N C -0.809 174.946 175.510 0.408 0.000 1.179 422 N CA -0.303 52.964 53.050 0.361 0.000 0.877 422 N CB 0.263 38.873 38.487 0.205 0.000 1.072 422 N HN 0.047 nan 8.380 nan 0.000 0.519 423 F N -0.501 119.444 119.950 -0.009 0.000 2.539 423 F HA 0.545 5.073 4.527 0.002 0.000 0.318 423 F C 0.951 176.327 175.800 -0.706 0.000 1.135 423 F CA -0.840 57.031 58.000 -0.216 0.000 0.915 423 F CB 1.480 40.398 39.000 -0.136 0.000 1.176 423 F HN -0.067 nan 8.300 nan 0.000 0.440 424 G N 1.844 109.882 108.800 -1.270 0.000 2.599 424 G HA2 0.364 4.325 3.960 0.002 0.000 0.210 424 G HA3 0.364 4.325 3.960 0.002 0.000 0.210 424 G C 0.961 175.315 174.900 -0.910 0.000 1.177 424 G CA 0.287 44.694 45.100 -1.154 0.000 0.835 424 G HN 1.648 nan 8.290 nan 0.000 0.575 425 G N -1.348 106.767 108.800 -1.142 0.000 2.135 425 G HA2 -0.014 3.947 3.960 0.002 0.000 0.183 425 G HA3 -0.014 3.947 3.960 0.002 0.000 0.183 425 G C -0.208 174.551 174.900 -0.235 0.000 1.004 425 G CA -0.023 44.665 45.100 -0.687 0.000 0.677 425 G HN 1.054 nan 8.290 nan 0.000 0.512 426 V N -0.512 119.272 119.914 -0.216 0.000 2.680 426 V HA 0.988 5.109 4.120 0.002 0.000 0.309 426 V C 0.570 176.638 176.094 -0.044 0.000 1.052 426 V CA -0.153 62.105 62.300 -0.070 0.000 0.908 426 V CB 1.905 33.698 31.823 -0.050 0.000 1.001 426 V HN 1.256 nan 8.190 nan 0.000 0.431 427 G N 3.170 111.951 108.800 -0.031 0.000 2.733 427 G HA2 0.807 4.768 3.960 0.002 0.000 0.297 427 G HA3 0.807 4.768 3.960 0.002 0.000 0.297 427 G C -1.251 173.759 174.900 0.184 0.000 1.422 427 G CA -0.891 44.252 45.100 0.072 0.000 0.942 427 G HN 0.909 nan 8.290 nan 0.000 0.510 431 T N -0.249 114.293 114.554 -0.020 0.000 2.903 431 T HA 0.457 4.808 4.350 0.002 0.000 0.314 431 T C 0.168 174.876 174.700 0.014 0.000 1.078 431 T CA 0.000 62.122 62.100 0.035 0.000 1.114 431 T CB 0.527 69.444 68.868 0.083 0.000 0.987 431 T HN 0.668 nan 8.240 nan 0.000 0.548 432 D N 1.231 121.654 120.400 0.040 0.000 2.440 432 D HA 0.211 4.852 4.640 0.002 0.000 0.269 432 D C 1.323 177.654 176.300 0.051 0.000 1.249 432 D CA -0.741 53.282 54.000 0.037 0.000 1.055 432 D CB -0.241 40.589 40.800 0.049 0.000 1.104 432 D HN 0.374 nan 8.370 nan 0.000 0.561 433 S N -1.151 114.579 115.700 0.050 0.000 2.440 433 S HA -0.124 4.347 4.470 0.002 0.000 0.238 433 S C 0.698 175.331 174.600 0.056 0.000 1.010 433 S CA 1.094 59.322 58.200 0.047 0.000 0.972 433 S CB -0.313 62.910 63.200 0.040 0.000 0.774 433 S HN 0.479 nan 8.310 nan 0.000 0.501 434 D N -0.236 120.221 120.400 0.095 0.000 2.363 434 D HA 0.263 4.904 4.640 0.002 0.000 0.214 434 D C 1.266 177.537 176.300 -0.047 0.000 1.093 434 D CA 0.524 54.577 54.000 0.089 0.000 0.837 434 D CB 0.653 41.598 40.800 0.243 0.000 0.948 434 D HN 0.467 nan 8.370 nan 0.000 0.507 435 G N 1.117 109.901 108.800 -0.026 0.000 2.141 435 G HA2 -0.288 3.673 3.960 0.002 0.000 0.242 435 G HA3 -0.288 3.673 3.960 0.002 0.000 0.242 435 G C -0.057 174.760 174.900 -0.138 0.000 0.982 435 G CA -0.265 44.782 45.100 -0.090 0.000 0.662 435 G HN 0.307 nan 8.290 nan 0.000 0.527 436 Y N 0.208 120.528 120.300 0.034 0.000 2.309 436 Y HA 0.564 5.115 4.550 0.001 0.000 0.327 436 Y C 0.756 176.672 175.900 0.026 0.000 1.172 436 Y CA -0.123 57.974 58.100 -0.005 0.000 1.280 436 Y CB 0.668 39.091 38.460 -0.062 0.000 1.234 436 Y HN 0.424 nan 8.280 nan 0.000 0.512 437 Y N -0.670 119.711 120.300 0.134 0.000 2.605 437 Y HA 0.852 5.403 4.550 0.001 0.000 0.343 437 Y C -0.959 174.934 175.900 -0.011 0.000 1.036 437 Y CA -1.570 56.523 58.100 -0.013 0.000 1.065 437 Y CB 1.729 40.195 38.460 0.009 0.000 1.288 437 Y HN 0.455 nan 8.280 nan 0.000 0.481 438 S N 1.040 116.659 115.700 -0.135 0.000 2.535 438 S HA 0.770 5.241 4.470 0.002 0.000 0.272 438 S C -1.823 172.662 174.600 -0.192 0.000 1.149 438 S CA -0.748 57.392 58.200 -0.100 0.000 0.888 438 S CB 0.865 64.040 63.200 -0.042 0.000 1.110 438 S HN 0.669 nan 8.310 nan 0.000 0.463 439 F N 0.812 120.961 119.950 0.333 0.000 2.603 439 F HA 0.705 5.233 4.527 0.001 0.000 0.317 439 F C 0.343 176.283 175.800 0.233 0.000 1.066 439 F CA -0.839 57.344 58.000 0.304 0.000 0.941 439 F CB 2.221 41.396 39.000 0.293 0.000 1.291 439 F HN 0.620 nan 8.300 nan 0.000 0.472 440 R N 1.537 122.272 120.500 0.392 0.000 2.476 440 R HA 0.647 4.988 4.340 0.002 0.000 0.305 440 R C -1.237 175.207 176.300 0.239 0.000 0.965 440 R CA -0.047 56.203 56.100 0.250 0.000 0.867 440 R CB 1.984 32.374 30.300 0.150 0.000 1.176 440 R HN 0.880 nan 8.270 nan 0.000 0.447 441 T N 3.110 117.798 114.554 0.223 0.000 2.648 441 T HA 0.497 4.848 4.350 0.002 0.000 0.304 441 T C -1.148 173.620 174.700 0.114 0.000 1.312 441 T CA -0.677 61.555 62.100 0.221 0.000 1.023 441 T CB 0.906 69.925 68.868 0.251 0.000 1.612 441 T HN 0.537 nan 8.240 nan 0.000 0.487 442 I N 0.005 120.578 120.570 0.005 0.000 2.525 442 I HA 0.663 4.834 4.170 0.002 0.000 0.301 442 I C -0.063 175.954 176.117 -0.166 0.000 0.992 442 I CA -1.095 60.116 61.300 -0.149 0.000 1.162 442 I CB 1.269 39.062 38.000 -0.344 0.000 1.332 442 I HN 0.514 nan 8.210 nan 0.000 0.458 443 K N 6.023 126.301 120.400 -0.204 0.000 2.412 443 K HA 0.294 4.615 4.320 0.002 0.000 0.284 443 K C -2.228 174.184 176.600 -0.313 0.000 1.046 443 K CA -1.401 54.681 56.287 -0.343 0.000 0.999 443 K CB 0.459 32.674 32.500 -0.475 0.000 0.941 443 K HN 0.476 nan 8.250 nan 0.000 0.474 444 P HA 0.086 nan 4.420 nan 0.000 0.272 444 P C -0.316 176.892 177.300 -0.152 0.000 1.230 444 P CA -0.381 62.614 63.100 -0.175 0.000 0.788 444 P CB 1.063 32.697 31.700 -0.110 0.000 0.949 445 G N 1.395 110.152 108.800 -0.073 0.000 2.461 445 G HA2 0.552 4.513 3.960 0.002 0.000 0.329 445 G HA3 0.552 4.513 3.960 0.002 0.000 0.329 445 G C -2.595 172.372 174.900 0.112 0.000 1.170 445 G CA -1.652 43.449 45.100 0.002 0.000 0.935 445 G HN 0.360 nan 8.290 nan 0.000 0.492 446 P HA 0.238 nan 4.420 nan 0.000 0.272 446 P C -1.477 176.039 177.300 0.360 0.000 1.230 446 P CA 0.065 63.279 63.100 0.190 0.000 0.788 446 P CB 0.656 32.465 31.700 0.182 0.000 0.949 447 Y N -1.896 118.530 120.300 0.209 0.000 2.534 447 Y HA 0.697 5.249 4.550 0.002 0.000 0.345 447 Y C -3.021 172.713 175.900 -0.276 0.000 1.031 447 Y CA -3.266 54.797 58.100 -0.062 0.000 1.022 447 Y CB 1.013 39.415 38.460 -0.097 0.000 1.292 447 Y HN 0.187 nan 8.280 nan 0.000 0.459 448 P HA 0.263 nan 4.420 nan 0.000 0.282 448 P C -1.271 175.954 177.300 -0.126 0.000 1.259 448 P CA 0.033 62.597 63.100 -0.893 0.000 0.826 448 P CB 1.609 32.401 31.700 -1.513 0.000 1.064 449 W N 0.510 121.583 121.300 -0.378 0.000 3.213 449 W HA 0.403 5.063 4.660 0.001 0.000 0.318 449 W C -1.044 175.394 176.519 -0.136 0.000 1.248 449 W CA -1.193 56.062 57.345 -0.150 0.000 1.187 449 W CB 0.404 29.855 29.460 -0.016 0.000 1.403 449 W HN 0.220 nan 8.180 nan 0.000 0.556 450 R N 2.836 123.285 120.500 -0.084 0.000 2.612 450 R HA 0.118 4.459 4.340 0.002 0.000 0.273 450 R C -0.273 175.816 176.300 -0.351 0.000 1.376 450 R CA 0.209 56.184 56.100 -0.207 0.000 1.171 450 R CB 0.152 30.406 30.300 -0.076 0.000 1.151 450 R HN 0.565 nan 8.270 nan 0.000 0.560 451 N N 0.972 119.288 118.700 -0.639 0.000 3.379 451 N HA 0.123 4.864 4.740 0.002 0.000 0.197 451 N C 0.372 175.625 175.510 -0.428 0.000 1.350 451 N CA 0.349 52.991 53.050 -0.680 0.000 1.140 451 N CB 0.311 37.937 38.487 -1.436 0.000 1.164 451 N HN 0.385 nan 8.380 nan 0.000 0.627 452 G N -0.243 108.286 108.800 -0.452 0.000 2.547 452 G HA2 0.380 4.341 3.960 0.002 0.000 0.291 452 G HA3 0.380 4.341 3.960 0.002 0.000 0.291 452 G C -1.853 172.911 174.900 -0.228 0.000 1.211 452 G CA -0.807 44.141 45.100 -0.253 0.000 0.950 452 G HN 0.280 nan 8.290 nan 0.000 0.504 453 P HA -0.007 nan 4.420 nan 0.000 0.221 453 P C 0.586 177.840 177.300 -0.076 0.000 1.150 453 P CA 0.946 63.988 63.100 -0.097 0.000 0.800 453 P CB 0.386 32.056 31.700 -0.051 0.000 0.787 454 N N -0.220 118.452 118.700 -0.047 0.000 2.642 454 N HA 0.084 4.825 4.740 0.002 0.000 0.308 454 N C -1.327 174.243 175.510 0.100 0.000 1.914 454 N CA -0.159 52.933 53.050 0.069 0.000 0.893 454 N CB -0.274 38.305 38.487 0.153 0.000 1.322 454 N HN -0.228 nan 8.380 nan 0.000 0.490 455 D N 0.131 120.446 120.400 -0.142 0.000 2.198 455 D HA 0.312 4.953 4.640 0.002 0.000 0.245 455 D C -0.652 175.597 176.300 -0.084 0.000 1.079 455 D CA 0.175 54.117 54.000 -0.097 0.000 0.854 455 D CB 0.673 41.225 40.800 -0.413 0.000 1.148 455 D HN 0.205 nan 8.370 nan 0.000 0.456 456 W N 2.201 123.610 121.300 0.182 0.000 2.781 456 W HA 0.323 4.984 4.660 0.002 0.000 0.333 456 W C 0.267 176.818 176.519 0.053 0.000 1.047 456 W CA -0.893 56.534 57.345 0.137 0.000 1.236 456 W CB 1.115 30.591 29.460 0.028 0.000 1.394 456 W HN -0.101 nan 8.180 nan 0.000 0.466 457 R N 2.981 123.447 120.500 -0.058 0.000 2.438 457 R HA 0.319 4.660 4.340 0.002 0.000 0.287 457 R C -2.173 174.058 176.300 -0.115 0.000 1.077 457 R CA -2.084 53.807 56.100 -0.348 0.000 1.034 457 R CB -0.032 29.680 30.300 -0.980 0.000 0.993 457 R HN 0.137 nan 8.270 nan 0.000 0.459 458 P HA 0.108 nan 4.420 nan 0.000 0.275 458 P C -0.855 176.583 177.300 0.231 0.000 1.266 458 P CA -0.445 62.713 63.100 0.098 0.000 0.793 458 P CB 0.502 32.236 31.700 0.056 0.000 1.074 459 A N 1.748 124.690 122.820 0.204 0.000 2.491 459 A HA 0.354 4.675 4.320 0.002 0.000 0.261 459 A C 0.243 178.033 177.584 0.344 0.000 1.101 459 A CA 0.495 52.648 52.037 0.192 0.000 0.772 459 A CB -0.945 18.113 19.000 0.097 0.000 1.043 459 A HN 0.741 nan 8.150 nan 0.000 0.501 460 H N 0.066 119.195 119.070 0.098 0.000 3.017 460 H HA 0.706 5.263 4.556 0.002 0.000 0.346 460 H C -1.873 173.329 175.328 -0.209 0.000 1.286 460 H CA -1.218 54.710 56.048 -0.199 0.000 1.120 460 H CB 1.157 30.612 29.762 -0.512 0.000 1.860 460 H HN 0.427 nan 8.280 nan 0.000 0.542 461 I N 2.248 122.638 120.570 -0.300 0.000 2.499 461 I HA 0.193 4.364 4.170 0.002 0.000 0.288 461 I C -0.124 175.782 176.117 -0.351 0.000 1.048 461 I CA -0.689 60.451 61.300 -0.266 0.000 1.062 461 I CB 1.984 39.909 38.000 -0.126 0.000 1.238 461 I HN 0.456 nan 8.210 nan 0.000 0.426 462 H N 5.416 124.151 119.070 -0.558 0.000 2.582 462 H HA 0.375 4.932 4.556 0.002 0.000 0.345 462 H C -1.194 173.648 175.328 -0.809 0.000 1.104 462 H CA 0.230 55.768 56.048 -0.851 0.000 1.390 462 H CB 1.400 30.072 29.762 -1.817 0.000 1.461 462 H HN 0.297 nan 8.280 nan 0.000 0.551 463 F N -0.210 119.435 119.950 -0.509 0.000 2.551 463 F HA 0.433 4.961 4.527 0.003 0.000 0.316 463 F C 0.479 176.238 175.800 -0.067 0.000 1.089 463 F CA -0.595 57.253 58.000 -0.252 0.000 0.915 463 F CB 2.426 41.360 39.000 -0.111 0.000 1.186 463 F HN 0.569 nan 8.300 nan 0.000 0.456 464 G N 3.509 112.438 108.800 0.215 0.000 2.683 464 G HA2 0.675 4.636 3.960 0.002 0.000 0.299 464 G HA3 0.675 4.636 3.960 0.002 0.000 0.299 464 G C -1.779 173.233 174.900 0.188 0.000 1.432 464 G CA -0.446 44.803 45.100 0.248 0.000 0.978 464 G HN 0.397 nan 8.290 nan 0.000 0.513 465 I N 1.833 122.501 120.570 0.163 0.000 2.466 465 I HA 0.286 4.457 4.170 0.002 0.000 0.289 465 I C 1.247 177.431 176.117 0.111 0.000 1.026 465 I CA -0.621 60.755 61.300 0.127 0.000 1.078 465 I CB 2.199 40.265 38.000 0.109 0.000 1.249 465 I HN 0.540 nan 8.210 nan 0.000 0.429 466 S N 3.895 119.667 115.700 0.120 0.000 2.341 466 S HA 0.469 4.940 4.470 0.002 0.000 0.216 466 S C 1.132 175.795 174.600 0.105 0.000 1.034 466 S CA 0.437 58.725 58.200 0.146 0.000 0.964 466 S CB -0.673 62.690 63.200 0.272 0.000 0.882 466 S HN 1.413 nan 8.310 nan 0.000 0.469 467 G N 2.010 110.877 108.800 0.110 0.000 2.760 467 G HA2 -0.133 3.828 3.960 0.002 0.000 0.246 467 G HA3 -0.133 3.828 3.960 0.002 0.000 0.246 467 G C -1.855 173.087 174.900 0.070 0.000 1.359 467 G CA -0.240 44.906 45.100 0.077 0.000 0.861 467 G HN 0.354 nan 8.290 nan 0.000 0.541 468 P HA 0.036 nan 4.420 nan 0.000 0.220 468 P C 0.939 178.251 177.300 0.021 0.000 1.148 468 P CA 2.102 65.257 63.100 0.091 0.000 0.803 468 P CB -0.014 31.816 31.700 0.216 0.000 0.782 469 S N -1.083 114.540 115.700 -0.128 0.000 2.732 469 S HA 0.422 4.893 4.470 0.002 0.000 0.293 469 S C 1.034 175.529 174.600 -0.176 0.000 1.159 469 S CA -0.728 57.352 58.200 -0.198 0.000 0.847 469 S CB 0.599 63.545 63.200 -0.423 0.000 1.169 469 S HN 0.007 nan 8.310 nan 0.000 0.501 470 I N -1.712 118.776 120.570 -0.137 0.000 3.111 470 I HA 0.313 4.484 4.170 0.002 0.000 0.272 470 I C 1.978 178.019 176.117 -0.127 0.000 1.268 470 I CA 0.760 62.009 61.300 -0.084 0.000 1.467 470 I CB -0.513 37.462 38.000 -0.041 0.000 1.087 470 I HN 0.632 nan 8.210 nan 0.000 0.467 471 A N 1.815 124.489 122.820 -0.244 0.000 2.016 471 A HA -0.066 4.255 4.320 0.002 0.000 0.217 471 A C 2.370 179.793 177.584 -0.269 0.000 1.162 471 A CA 1.688 53.569 52.037 -0.261 0.000 0.662 471 A CB -0.974 17.812 19.000 -0.356 0.000 0.812 471 A HN 0.594 nan 8.150 nan 0.000 0.450 472 T N -2.598 111.752 114.554 -0.340 0.000 3.065 472 T HA 0.136 4.487 4.350 0.002 0.000 0.252 472 T C 0.858 175.523 174.700 -0.059 0.000 1.099 472 T CA 0.393 62.378 62.100 -0.191 0.000 1.063 472 T CB -0.317 68.434 68.868 -0.194 0.000 0.948 472 T HN 0.247 nan 8.240 nan 0.000 0.506 473 K N 1.550 121.922 120.400 -0.047 0.000 2.511 473 K HA 0.303 4.624 4.320 0.002 0.000 0.280 473 K C -0.841 175.783 176.600 0.040 0.000 1.008 473 K CA -0.223 56.076 56.287 0.019 0.000 1.050 473 K CB -0.124 32.392 32.500 0.026 0.000 0.889 473 K HN 0.347 nan 8.250 nan 0.000 0.484 474 L N 5.258 126.527 121.223 0.077 0.000 2.472 474 L HA 0.572 4.913 4.340 0.002 0.000 0.260 474 L C -1.551 175.400 176.870 0.134 0.000 0.963 474 L CA -0.476 54.424 54.840 0.100 0.000 0.829 474 L CB 1.743 43.869 42.059 0.112 0.000 1.348 474 L HN 0.754 nan 8.230 nan 0.000 0.408 475 I N 3.120 123.776 120.570 0.143 0.000 2.466 475 I HA 0.562 4.733 4.170 0.002 0.000 0.289 475 I C -0.429 175.773 176.117 0.141 0.000 1.026 475 I CA -0.163 61.240 61.300 0.172 0.000 1.078 475 I CB 2.138 40.267 38.000 0.214 0.000 1.249 475 I HN 0.667 nan 8.210 nan 0.000 0.429 476 T N 4.786 119.411 114.554 0.117 0.000 2.696 476 T HA 0.506 4.857 4.350 0.002 0.000 0.291 476 T C -1.608 173.058 174.700 -0.057 0.000 1.095 476 T CA -0.420 61.716 62.100 0.060 0.000 1.026 476 T CB 2.028 70.954 68.868 0.097 0.000 1.390 476 T HN 0.585 nan 8.240 nan 0.000 0.513 477 Q N 1.047 120.720 119.800 -0.211 0.000 2.372 477 Q HA 0.581 4.922 4.340 0.002 0.000 0.273 477 Q C -1.303 174.211 176.000 -0.809 0.000 1.078 477 Q CA -0.715 54.762 55.803 -0.543 0.000 0.806 477 Q CB 2.899 31.167 28.738 -0.783 0.000 1.332 477 Q HN 0.636 nan 8.270 nan 0.000 0.435 478 L N 2.292 122.920 121.223 -0.992 0.000 2.289 478 L HA 0.535 4.876 4.340 0.002 0.000 0.285 478 L C -1.644 174.469 176.870 -1.262 0.000 1.049 478 L CA -0.400 53.642 54.840 -1.330 0.000 0.804 478 L CB 0.530 41.648 42.059 -1.567 0.000 1.195 478 L HN 0.622 nan 8.230 nan 0.000 0.428 479 Y N 3.236 123.159 120.300 -0.628 0.000 2.549 479 Y HA 0.503 5.054 4.550 0.002 0.000 0.339 479 Y C -0.567 174.973 175.900 -0.599 0.000 1.053 479 Y CA -0.543 57.279 58.100 -0.463 0.000 1.105 479 Y CB 1.657 39.977 38.460 -0.233 0.000 1.258 479 Y HN 0.391 nan 8.280 nan 0.000 0.478 480 F N 0.454 120.376 119.950 -0.046 0.000 2.399 480 F HA 0.237 4.765 4.527 0.001 0.000 0.334 480 F C 0.532 176.335 175.800 0.005 0.000 1.097 480 F CA -0.978 56.935 58.000 -0.145 0.000 1.076 480 F CB 0.912 39.732 39.000 -0.300 0.000 1.162 480 F HN 0.426 nan 8.300 nan 0.000 0.495 481 E N 1.369 121.736 120.200 0.277 0.000 2.558 481 E HA 0.179 4.530 4.350 0.002 0.000 0.255 481 E C 1.096 177.806 176.600 0.184 0.000 0.968 481 E CA 1.026 57.566 56.400 0.234 0.000 0.939 481 E CB 0.178 30.053 29.700 0.291 0.000 0.921 481 E HN 0.922 nan 8.360 nan 0.000 0.477 482 G N 4.251 113.118 108.800 0.112 0.000 2.184 482 G HA2 -0.296 3.665 3.960 0.002 0.000 0.264 482 G HA3 -0.296 3.665 3.960 0.002 0.000 0.264 482 G C 0.101 175.033 174.900 0.053 0.000 0.975 482 G CA 0.285 45.429 45.100 0.073 0.000 0.642 482 G HN 0.713 nan 8.290 nan 0.000 0.536 483 D N 1.310 121.749 120.400 0.066 0.000 2.412 483 D HA 0.222 4.863 4.640 0.002 0.000 0.257 483 D C 0.113 176.414 176.300 0.002 0.000 1.217 483 D CA -1.080 52.945 54.000 0.042 0.000 0.897 483 D CB 1.137 41.984 40.800 0.078 0.000 1.132 483 D HN 0.251 nan 8.370 nan 0.000 0.493 484 P HA -0.089 nan 4.420 nan 0.000 0.228 484 P C 1.469 178.745 177.300 -0.039 0.000 1.151 484 P CA 0.477 63.560 63.100 -0.028 0.000 0.770 484 P CB 0.359 32.039 31.700 -0.033 0.000 0.786 485 L N -1.172 120.029 121.223 -0.037 0.000 2.492 485 L HA 0.039 4.380 4.340 0.002 0.000 0.223 485 L C 2.532 179.355 176.870 -0.079 0.000 1.132 485 L CA 0.274 55.093 54.840 -0.035 0.000 0.850 485 L CB -0.509 41.547 42.059 -0.004 0.000 0.966 485 L HN -0.143 nan 8.230 nan 0.000 0.454 486 I N 0.747 121.248 120.570 -0.115 0.000 2.179 486 I HA -0.196 3.975 4.170 0.002 0.000 0.242 486 I C -0.462 175.539 176.117 -0.193 0.000 1.088 486 I CA 1.359 62.526 61.300 -0.222 0.000 1.357 486 I CB -1.196 36.671 38.000 -0.221 0.000 1.051 486 I HN 0.224 nan 8.210 nan 0.000 0.409 487 P HA 0.002 nan 4.420 nan 0.000 0.245 487 P C 1.260 178.516 177.300 -0.075 0.000 1.212 487 P CA 1.072 64.112 63.100 -0.099 0.000 0.774 487 P CB 0.076 31.735 31.700 -0.069 0.000 0.999 488 M N -2.621 116.940 119.600 -0.065 0.000 2.367 488 M HA 0.096 4.577 4.480 0.002 0.000 0.256 488 M C 0.463 176.758 176.300 -0.009 0.000 1.091 488 M CA -0.083 55.201 55.300 -0.026 0.000 1.049 488 M CB 0.272 32.871 32.600 -0.001 0.000 1.406 488 M HN -0.098 nan 8.290 nan 0.000 0.498 489 C N 2.548 121.816 119.300 -0.053 0.000 2.499 489 C HA 0.222 4.683 4.460 0.002 0.000 0.386 489 C C -1.184 173.783 174.990 -0.038 0.000 1.293 489 C CA -1.435 57.563 59.018 -0.033 0.000 1.884 489 C CB 0.485 28.134 27.740 -0.151 0.000 2.509 489 C HN 0.246 nan 8.230 nan 0.000 0.566 490 P HA -0.055 nan 4.420 nan 0.000 0.218 490 P C 1.396 178.675 177.300 -0.036 0.000 1.149 490 P CA 1.459 64.593 63.100 0.057 0.000 0.817 490 P CB 0.063 31.862 31.700 0.166 0.000 0.785 491 I N -1.531 118.932 120.570 -0.179 0.000 2.315 491 I HA -0.164 4.007 4.170 0.002 0.000 0.248 491 I C 2.042 178.021 176.117 -0.229 0.000 1.117 491 I CA 1.146 62.219 61.300 -0.378 0.000 1.404 491 I CB -0.482 37.156 38.000 -0.603 0.000 1.071 491 I HN -0.159 nan 8.210 nan 0.000 0.419 492 V N 0.730 120.496 119.914 -0.247 0.000 2.379 492 V HA -0.215 3.906 4.120 0.002 0.000 0.245 492 V C 2.121 178.107 176.094 -0.179 0.000 1.044 492 V CA 1.617 63.751 62.300 -0.276 0.000 1.036 492 V CB -0.545 31.009 31.823 -0.449 0.000 0.664 492 V HN 0.340 nan 8.190 nan 0.000 0.453 493 K N 0.824 121.144 120.400 -0.133 0.000 2.555 493 K HA -0.053 4.268 4.320 0.002 0.000 0.193 493 K C 2.100 178.670 176.600 -0.051 0.000 1.032 493 K CA 1.021 57.256 56.287 -0.086 0.000 1.004 493 K CB -0.149 32.317 32.500 -0.057 0.000 0.804 493 K HN 0.649 nan 8.250 nan 0.000 0.496 494 S N 0.363 116.039 115.700 -0.041 0.000 2.481 494 S HA -0.019 4.452 4.470 0.002 0.000 0.231 494 S C 0.835 175.424 174.600 -0.019 0.000 0.996 494 S CA 0.246 58.451 58.200 0.008 0.000 0.942 494 S CB -0.267 62.964 63.200 0.051 0.000 0.768 494 S HN 0.132 nan 8.310 nan 0.000 0.520 495 I N 1.945 122.472 120.570 -0.072 0.000 2.312 495 I HA 0.363 4.534 4.170 0.002 0.000 0.291 495 I C 1.385 177.423 176.117 -0.131 0.000 1.031 495 I CA -0.391 60.834 61.300 -0.125 0.000 1.293 495 I CB 1.278 39.160 38.000 -0.196 0.000 1.403 495 I HN 0.191 nan 8.210 nan 0.000 0.484 496 A N 5.467 128.221 122.820 -0.110 0.000 1.873 496 A HA -0.154 4.167 4.320 0.002 0.000 0.215 496 A C 1.193 178.707 177.584 -0.117 0.000 1.186 496 A CA 0.948 52.934 52.037 -0.086 0.000 0.616 496 A CB -0.458 18.516 19.000 -0.043 0.000 0.823 496 A HN 0.809 nan 8.150 nan 0.000 0.442 497 N N 0.735 119.326 118.700 -0.181 0.000 2.452 497 N HA 0.150 4.891 4.740 0.002 0.000 0.266 497 N C -1.714 173.644 175.510 -0.253 0.000 1.175 497 N CA -1.306 51.622 53.050 -0.203 0.000 0.945 497 N CB 1.179 39.503 38.487 -0.272 0.000 1.063 497 N HN 0.122 nan 8.380 nan 0.000 0.472 498 P HA -0.113 nan 4.420 nan 0.000 0.226 498 P C 0.068 177.291 177.300 -0.129 0.000 1.153 498 P CA 1.162 64.184 63.100 -0.131 0.000 0.777 498 P CB 0.287 31.943 31.700 -0.074 0.000 0.794 499 E N -0.041 120.086 120.200 -0.122 0.000 2.358 499 E HA 0.002 4.353 4.350 0.002 0.000 0.195 499 E C 2.059 178.581 176.600 -0.130 0.000 1.010 499 E CA 0.693 57.076 56.400 -0.028 0.000 0.856 499 E CB -0.214 29.572 29.700 0.144 0.000 0.795 499 E HN 0.237 nan 8.360 nan 0.000 0.504 500 A N 0.615 123.104 122.820 -0.552 0.000 1.975 500 A HA -0.024 4.297 4.320 0.002 0.000 0.215 500 A C 2.330 179.702 177.584 -0.354 0.000 1.170 500 A CA 0.374 51.914 52.037 -0.829 0.000 0.656 500 A CB -0.106 17.949 19.000 -1.574 0.000 0.821 500 A HN 0.092 nan 8.150 nan 0.000 0.449 501 V N 0.235 119.993 119.914 -0.260 0.000 2.515 501 V HA -0.209 3.912 4.120 0.002 0.000 0.250 501 V C 2.562 178.624 176.094 -0.053 0.000 1.058 501 V CA 1.724 63.937 62.300 -0.146 0.000 1.064 501 V CB -0.621 31.108 31.823 -0.157 0.000 0.675 501 V HN 0.508 nan 8.190 nan 0.000 0.461 502 Q N -0.313 119.463 119.800 -0.039 0.000 2.167 502 Q HA -0.203 4.138 4.340 0.002 0.000 0.202 502 Q C 2.207 178.247 176.000 0.068 0.000 0.970 502 Q CA 1.325 57.141 55.803 0.022 0.000 0.855 502 Q CB -0.266 28.489 28.738 0.029 0.000 0.911 502 Q HN 0.668 nan 8.270 nan 0.000 0.438 503 Q N -0.196 119.648 119.800 0.073 0.000 2.369 503 Q HA 0.005 4.346 4.340 0.002 0.000 0.206 503 Q C 1.721 177.819 176.000 0.162 0.000 0.963 503 Q CA 0.471 56.332 55.803 0.097 0.000 0.894 503 Q CB 0.228 29.039 28.738 0.123 0.000 0.965 503 Q HN 0.352 nan 8.270 nan 0.000 0.475 504 L N 0.042 121.376 121.223 0.186 0.000 2.529 504 L HA 0.165 4.506 4.340 0.002 0.000 0.223 504 L C 0.467 177.456 176.870 0.199 0.000 1.113 504 L CA -0.070 54.936 54.840 0.277 0.000 0.861 504 L CB 0.337 42.531 42.059 0.225 0.000 1.012 504 L HN 0.094 nan 8.230 nan 0.000 0.461 505 I N 1.156 121.828 120.570 0.169 0.000 2.301 505 I HA 0.197 4.368 4.170 0.002 0.000 0.292 505 I C 0.661 176.850 176.117 0.121 0.000 1.046 505 I CA -0.288 61.070 61.300 0.096 0.000 1.282 505 I CB 1.133 39.185 38.000 0.087 0.000 1.409 505 I HN -0.035 nan 8.210 nan 0.000 0.484 506 A N 8.101 130.914 122.820 -0.012 0.000 2.409 506 A HA 0.373 4.694 4.320 0.002 0.000 0.262 506 A C 0.032 177.780 177.584 0.272 0.000 1.113 506 A CA -0.500 51.601 52.037 0.107 0.000 0.790 506 A CB 0.222 19.115 19.000 -0.178 0.000 1.046 506 A HN 0.578 nan 8.150 nan 0.000 0.496 507 K N 1.899 122.475 120.400 0.294 0.000 2.118 507 K HA 0.295 4.616 4.320 0.002 0.000 0.267 507 K C -0.546 176.176 176.600 0.205 0.000 0.991 507 K CA -0.824 55.615 56.287 0.253 0.000 0.916 507 K CB 1.701 34.286 32.500 0.142 0.000 1.041 507 K HN 0.587 nan 8.250 nan 0.000 0.455 508 L N 2.463 123.706 121.223 0.033 0.000 2.534 508 L HA 0.001 4.342 4.340 0.002 0.000 0.271 508 L C -0.218 176.539 176.870 -0.189 0.000 1.178 508 L CA 0.704 55.330 54.840 -0.356 0.000 0.907 508 L CB -0.040 41.854 42.059 -0.274 0.000 1.164 508 L HN 0.427 nan 8.230 nan 0.000 0.482 509 D N 5.288 125.554 120.400 -0.222 0.000 2.472 509 D HA 0.173 4.814 4.640 0.002 0.000 0.234 509 D C 0.772 177.010 176.300 -0.102 0.000 1.088 509 D CA -0.325 53.618 54.000 -0.096 0.000 0.882 509 D CB 0.939 41.719 40.800 -0.032 0.000 1.037 509 D HN 0.510 nan 8.370 nan 0.000 0.520 510 M N 1.807 121.359 119.600 -0.081 0.000 2.349 510 M HA -0.041 4.440 4.480 0.002 0.000 0.266 510 M C 1.258 177.533 176.300 -0.041 0.000 1.076 510 M CA 0.610 55.872 55.300 -0.064 0.000 1.126 510 M CB -0.422 32.147 32.600 -0.051 0.000 1.392 510 M HN 0.353 nan 8.290 nan 0.000 0.440 511 N N 0.566 119.245 118.700 -0.034 0.000 2.309 511 N HA -0.129 4.612 4.740 0.002 0.000 0.182 511 N C 0.997 176.491 175.510 -0.026 0.000 1.018 511 N CA 0.980 54.014 53.050 -0.026 0.000 0.876 511 N CB -0.316 38.158 38.487 -0.022 0.000 0.972 511 N HN 0.349 nan 8.380 nan 0.000 0.434 512 N N 0.234 118.918 118.700 -0.026 0.000 2.236 512 N HA 0.159 4.900 4.740 0.002 0.000 0.196 512 N C -0.359 175.145 175.510 -0.010 0.000 1.114 512 N CA -0.166 52.872 53.050 -0.020 0.000 0.859 512 N CB 0.373 38.852 38.487 -0.013 0.000 0.982 512 N HN 0.138 nan 8.380 nan 0.000 0.493 513 A N 0.268 123.077 122.820 -0.018 0.000 2.425 513 A HA 0.322 4.643 4.320 0.002 0.000 0.249 513 A C -0.109 177.472 177.584 -0.005 0.000 1.084 513 A CA -0.262 51.768 52.037 -0.012 0.000 0.781 513 A CB 0.124 19.106 19.000 -0.029 0.000 1.019 513 A HN 0.189 nan 8.150 nan 0.000 0.490 514 N N 2.321 121.024 118.700 0.005 0.000 2.420 514 N HA 0.375 5.116 4.740 0.002 0.000 0.249 514 N C -2.786 172.725 175.510 0.002 0.000 1.033 514 N CA -1.435 51.619 53.050 0.006 0.000 0.944 514 N CB 0.784 39.280 38.487 0.015 0.000 1.113 514 N HN 0.305 nan 8.380 nan 0.000 0.502 515 P HA 0.005 nan 4.420 nan 0.000 0.262 515 P C 0.315 177.614 177.300 -0.001 0.000 1.182 515 P CA 0.220 63.318 63.100 -0.004 0.000 0.761 515 P CB 0.401 32.098 31.700 -0.005 0.000 0.795 516 M N -0.157 119.441 119.600 -0.002 0.000 2.908 516 M HA -0.239 4.242 4.480 0.002 0.000 0.191 516 M C 0.337 176.638 176.300 0.002 0.000 0.619 516 M CA 1.325 56.625 55.300 -0.001 0.000 0.709 516 M CB -2.105 30.494 32.600 -0.001 0.000 2.554 516 M HN 0.456 nan 8.290 nan 0.000 0.356 517 D N -0.416 119.986 120.400 0.004 0.000 3.163 517 D HA 0.304 4.945 4.640 0.002 0.000 0.228 517 D C 0.207 176.515 176.300 0.013 0.000 1.521 517 D CA 1.572 55.577 54.000 0.009 0.000 1.334 517 D CB 0.763 41.571 40.800 0.013 0.000 1.126 517 D HN 0.570 nan 8.370 nan 0.000 0.304 518 C N 0.558 119.868 119.300 0.018 0.000 3.086 518 C HA 0.788 5.249 4.460 0.002 0.000 0.311 518 C C -0.031 174.974 174.990 0.025 0.000 1.260 518 C CA -1.321 57.713 59.018 0.028 0.000 1.426 518 C CB 0.333 28.101 27.740 0.046 0.000 1.826 518 C HN 0.340 nan 8.230 nan 0.000 0.474 519 L N 1.754 122.996 121.223 0.032 0.000 2.469 519 L HA 0.775 5.116 4.340 0.002 0.000 0.253 519 L C 0.668 177.558 176.870 0.034 0.000 1.143 519 L CA -0.023 54.820 54.840 0.005 0.000 0.804 519 L CB 1.181 43.233 42.059 -0.010 0.000 1.214 519 L HN 1.084 nan 8.230 nan 0.000 0.476 520 A N 0.366 123.156 122.820 -0.049 0.000 2.498 520 A HA 0.731 5.052 4.320 0.002 0.000 0.298 520 A C -1.907 175.596 177.584 -0.134 0.000 1.075 520 A CA -0.343 51.703 52.037 0.016 0.000 0.714 520 A CB 1.225 20.240 19.000 0.025 0.000 1.299 520 A HN 0.497 nan 8.150 nan 0.000 0.407 521 Y N 0.034 120.428 120.300 0.156 0.000 2.425 521 Y HA 0.665 5.215 4.550 0.001 0.000 0.344 521 Y C 0.247 176.238 175.900 0.151 0.000 0.969 521 Y CA -0.479 57.723 58.100 0.170 0.000 1.052 521 Y CB 2.214 40.821 38.460 0.244 0.000 1.215 521 Y HN 0.771 nan 8.280 nan 0.000 0.451 522 R N 2.812 123.475 120.500 0.272 0.000 2.294 522 R HA 0.549 4.890 4.340 0.002 0.000 0.319 522 R C -2.213 174.264 176.300 0.295 0.000 0.984 522 R CA -0.584 55.643 56.100 0.211 0.000 0.861 522 R CB 0.394 30.770 30.300 0.127 0.000 1.104 522 R HN 0.536 nan 8.270 nan 0.000 0.451 523 F N 4.078 124.068 119.950 0.066 0.000 2.745 523 F HA 0.393 4.921 4.527 0.001 0.000 0.343 523 F C -1.381 174.461 175.800 0.070 0.000 1.196 523 F CA -1.050 56.965 58.000 0.024 0.000 1.021 523 F CB 1.369 40.334 39.000 -0.058 0.000 1.297 523 F HN 0.531 nan 8.300 nan 0.000 0.486 524 D N 6.701 126.894 120.400 -0.345 0.000 2.198 524 D HA 0.440 5.081 4.640 0.002 0.000 0.245 524 D C -0.210 175.740 176.300 -0.584 0.000 1.079 524 D CA 0.163 53.973 54.000 -0.316 0.000 0.854 524 D CB 2.213 42.913 40.800 -0.167 0.000 1.148 524 D HN 0.399 nan 8.370 nan 0.000 0.456 525 I N 1.479 121.813 120.570 -0.393 0.000 2.377 525 I HA 0.247 4.418 4.170 0.002 0.000 0.293 525 I C -0.266 175.747 176.117 -0.172 0.000 0.987 525 I CA -0.877 60.206 61.300 -0.361 0.000 1.185 525 I CB 1.861 39.709 38.000 -0.252 0.000 1.341 525 I HN -0.075 nan 8.210 nan 0.000 0.455 526 V N 7.185 127.019 119.914 -0.133 0.000 2.384 526 V HA 0.449 4.570 4.120 0.002 0.000 0.287 526 V C 0.144 176.224 176.094 -0.023 0.000 1.020 526 V CA -0.516 61.742 62.300 -0.071 0.000 0.850 526 V CB 1.385 33.162 31.823 -0.077 0.000 0.987 526 V HN 0.504 nan 8.190 nan 0.000 0.436 527 L N 3.800 125.026 121.223 0.005 0.000 2.365 527 L HA 0.621 4.962 4.340 0.002 0.000 0.267 527 L C 0.666 177.572 176.870 0.060 0.000 1.033 527 L CA -1.077 53.790 54.840 0.045 0.000 0.802 527 L CB 1.052 43.146 42.059 0.057 0.000 1.267 527 L HN 0.511 nan 8.230 nan 0.000 0.457 528 R N 0.266 120.823 120.500 0.096 0.000 2.585 528 R HA 0.112 4.453 4.340 0.002 0.000 0.275 528 R C 0.229 176.653 176.300 0.206 0.000 1.018 528 R CA -0.037 56.144 56.100 0.134 0.000 1.072 528 R CB 0.089 30.497 30.300 0.180 0.000 0.953 528 R HN 0.790 nan 8.270 nan 0.000 0.419 529 G N 1.893 110.753 108.800 0.100 0.000 2.340 529 G HA2 -0.037 3.924 3.960 0.002 0.000 0.245 529 G HA3 -0.037 3.924 3.960 0.002 0.000 0.245 529 G C -0.587 174.470 174.900 0.261 0.000 1.294 529 G CA -0.310 44.869 45.100 0.132 0.000 0.896 529 G HN 0.557 nan 8.290 nan 0.000 0.522 530 Q N 1.233 121.179 119.800 0.244 0.000 2.325 530 Q HA 0.480 4.821 4.340 0.002 0.000 0.262 530 Q C 0.219 176.130 176.000 -0.148 0.000 0.968 530 Q CA -0.824 54.900 55.803 -0.133 0.000 0.877 530 Q CB 0.838 29.521 28.738 -0.092 0.000 1.253 530 Q HN 0.761 nan 8.270 nan 0.000 0.448 531 R N 0.388 120.728 120.500 -0.267 0.000 2.854 531 R HA 0.752 5.093 4.340 0.002 0.000 0.271 531 R C -1.017 175.099 176.300 -0.308 0.000 0.994 531 R CA -0.892 55.035 56.100 -0.288 0.000 0.945 531 R CB 0.786 30.958 30.300 -0.214 0.000 1.194 531 R HN 0.340 nan 8.270 nan 0.000 0.476 532 K N 0.552 120.787 120.400 -0.275 0.000 2.185 532 K HA 0.253 4.574 4.320 0.002 0.000 0.271 532 K C 0.192 176.604 176.600 -0.313 0.000 1.013 532 K CA -0.103 56.038 56.287 -0.243 0.000 0.943 532 K CB 0.324 32.716 32.500 -0.180 0.000 0.998 532 K HN 0.779 nan 8.250 nan 0.000 0.468 533 T N 0.250 114.652 114.554 -0.253 0.000 2.901 533 T HA 0.440 4.791 4.350 0.002 0.000 0.301 533 T C -0.018 174.546 174.700 -0.226 0.000 1.012 533 T CA -0.043 61.903 62.100 -0.256 0.000 1.135 533 T CB -0.189 68.595 68.868 -0.139 0.000 0.936 533 T HN 0.977 nan 8.240 nan 0.000 0.539 534 H N 0.152 119.154 119.070 -0.113 0.000 2.894 534 H HA 0.478 5.034 4.556 0.001 0.000 0.367 534 H C -0.224 175.050 175.328 -0.089 0.000 1.144 534 H CA -2.784 53.117 56.048 -0.245 0.000 1.180 534 H CB 0.032 29.611 29.762 -0.304 0.000 1.758 534 H HN 0.622 nan 8.280 nan 0.000 0.541 535 F N -1.075 118.967 119.950 0.154 0.000 3.100 535 F HA -0.254 4.273 4.527 0.001 0.000 0.283 535 F C 0.067 175.908 175.800 0.068 0.000 0.900 535 F CA 1.041 59.088 58.000 0.078 0.000 1.010 535 F CB -1.376 37.645 39.000 0.034 0.000 1.029 535 F HN 0.643 nan 8.300 nan 0.000 0.637 536 E N 1.022 121.315 120.200 0.156 0.000 2.283 536 E HA 0.195 4.546 4.350 0.002 0.000 0.278 536 E C 0.637 177.284 176.600 0.077 0.000 1.027 536 E CA -0.449 56.013 56.400 0.103 0.000 0.843 536 E CB 0.463 30.195 29.700 0.053 0.000 1.062 536 E HN 0.264 nan 8.360 nan 0.000 0.401 537 N N 0.937 119.679 118.700 0.069 0.000 2.747 537 N HA -0.232 4.509 4.740 0.002 0.000 0.249 537 N C -0.334 175.213 175.510 0.062 0.000 1.107 537 N CA 0.992 54.074 53.050 0.053 0.000 0.707 537 N CB -2.044 36.465 38.487 0.036 0.000 1.054 537 N HN 0.718 nan 8.380 nan 0.000 0.555 538 C N 0.000 119.354 119.300 0.090 0.000 2.653 538 C HA 0.000 4.461 4.460 0.002 0.000 0.325 538 C CA 0.000 59.083 59.018 0.108 0.000 1.963 538 C CB 0.000 27.781 27.740 0.068 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568