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 3pce_1_R DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFE 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 0.000 177.299 177.300 -0.001 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.002 0.000 0.726 302 A N -0.656 122.162 122.820 -0.002 0.000 2.351 302 A HA 0.651 4.972 4.320 0.001 0.000 0.257 302 A C 0.149 177.737 177.584 0.007 0.000 1.087 302 A CA 0.694 52.732 52.037 0.002 0.000 0.798 302 A CB -0.197 18.805 19.000 0.002 0.000 1.033 302 A HN 0.903 nan 8.150 nan 0.000 0.488 303 Q N 0.382 120.188 119.800 0.010 0.000 2.394 303 Q HA 0.533 4.874 4.340 0.001 0.000 0.273 303 Q C -0.963 175.046 176.000 0.015 0.000 1.089 303 Q CA -0.354 55.454 55.803 0.008 0.000 0.812 303 Q CB 1.305 30.043 28.738 0.000 0.000 1.353 303 Q HN 0.884 nan 8.270 nan 0.000 0.438 304 D N 0.803 121.210 120.400 0.011 0.000 2.453 304 D HA 0.210 4.851 4.640 0.001 0.000 0.223 304 D C 0.131 176.424 176.300 -0.012 0.000 1.183 304 D CA 0.130 54.138 54.000 0.013 0.000 0.933 304 D CB 0.192 41.001 40.800 0.015 0.000 1.038 304 D HN 0.632 nan 8.370 nan 0.000 0.513 305 N N 0.748 119.434 118.700 -0.024 0.000 2.143 305 N HA 0.129 4.869 4.740 0.001 0.000 0.229 305 N C -0.784 174.662 175.510 -0.108 0.000 1.294 305 N CA -0.543 52.473 53.050 -0.058 0.000 0.883 305 N CB 0.822 39.279 38.487 -0.048 0.000 1.148 305 N HN 0.020 nan 8.380 nan 0.000 0.511 306 S N -0.072 115.551 115.700 -0.127 0.000 2.599 306 S HA 0.634 5.105 4.470 0.001 0.000 0.294 306 S C -0.972 173.439 174.600 -0.315 0.000 1.094 306 S CA -0.791 57.236 58.200 -0.288 0.000 0.931 306 S CB 1.877 64.827 63.200 -0.417 0.000 1.093 306 S HN 0.080 nan 8.310 nan 0.000 0.488 307 R N 0.797 121.024 120.500 -0.454 0.000 2.750 307 R HA 0.543 4.884 4.340 0.001 0.000 0.281 307 R C -1.742 174.267 176.300 -0.486 0.000 0.972 307 R CA -0.460 55.463 56.100 -0.295 0.000 0.912 307 R CB 1.301 31.495 30.300 -0.178 0.000 1.187 307 R HN 0.516 nan 8.270 nan 0.000 0.464 308 F N 0.402 120.368 119.950 0.028 0.000 2.495 308 F HA 0.308 4.835 4.527 0.001 0.000 0.327 308 F C 0.597 176.426 175.800 0.048 0.000 1.103 308 F CA -1.018 57.013 58.000 0.051 0.000 0.949 308 F CB 1.630 40.657 39.000 0.045 0.000 1.142 308 F HN 0.026 nan 8.300 nan 0.000 0.457 309 V N 5.004 125.045 119.914 0.211 0.000 2.617 309 V HA -0.093 4.027 4.120 0.001 0.000 0.304 309 V C 0.617 176.778 176.094 0.112 0.000 1.040 309 V CA -0.209 62.160 62.300 0.115 0.000 1.149 309 V CB -0.336 31.510 31.823 0.038 0.000 0.914 309 V HN 0.339 nan 8.190 nan 0.000 0.487 310 I N 5.454 126.074 120.570 0.083 0.000 2.775 310 I HA 0.067 4.238 4.170 0.001 0.000 0.290 310 I C 1.120 177.281 176.117 0.073 0.000 1.203 310 I CA 0.421 61.768 61.300 0.078 0.000 1.433 310 I CB -0.402 37.635 38.000 0.062 0.000 1.354 310 I HN 0.633 nan 8.210 nan 0.000 0.579 311 R N 3.314 123.871 120.500 0.095 0.000 2.643 311 R HA 0.031 4.372 4.340 0.001 0.000 0.270 311 R C -0.217 176.169 176.300 0.144 0.000 1.061 311 R CA -0.338 55.846 56.100 0.139 0.000 1.107 311 R CB 0.403 30.794 30.300 0.152 0.000 0.999 311 R HN 0.486 nan 8.270 nan 0.000 0.460 312 D N 1.918 122.426 120.400 0.179 0.000 2.428 312 D HA 0.086 4.727 4.640 0.001 0.000 0.221 312 D C 0.288 176.759 176.300 0.284 0.000 1.123 312 D CA -0.232 53.865 54.000 0.161 0.000 0.869 312 D CB 0.658 41.497 40.800 0.065 0.000 1.032 312 D HN 0.318 nan 8.370 nan 0.000 0.506 313 R N 2.624 123.256 120.500 0.220 0.000 2.319 313 R HA 0.142 4.483 4.340 0.001 0.000 0.204 313 R C 0.763 177.172 176.300 0.182 0.000 0.954 313 R CA 0.101 56.330 56.100 0.214 0.000 1.066 313 R CB 0.283 30.667 30.300 0.140 0.000 0.991 313 R HN 0.325 nan 8.270 nan 0.000 0.486 314 N N -0.779 118.032 118.700 0.185 0.000 2.250 314 N HA -0.062 4.679 4.740 0.001 0.000 0.190 314 N C 0.714 176.334 175.510 0.184 0.000 1.116 314 N CA 0.247 53.387 53.050 0.150 0.000 0.881 314 N CB 0.327 38.887 38.487 0.121 0.000 1.006 314 N HN 0.369 nan 8.380 nan 0.000 0.491 315 W N 1.832 123.130 121.300 -0.002 0.000 2.539 315 W HA 0.033 4.692 4.660 -0.001 0.000 0.299 315 W C 0.428 176.891 176.519 -0.092 0.000 1.165 315 W CA 0.762 58.058 57.345 -0.081 0.000 1.400 315 W CB -0.253 29.114 29.460 -0.154 0.000 1.123 315 W HN -0.033 nan 8.180 nan 0.000 0.533 316 H N 1.527 120.689 119.070 0.153 0.000 2.745 316 H HA 0.085 4.642 4.556 0.002 0.000 0.373 316 H C -1.754 173.575 175.328 0.002 0.000 1.226 316 H CA -0.732 55.345 56.048 0.048 0.000 1.435 316 H CB -0.103 29.725 29.762 0.109 0.000 1.461 316 H HN -0.096 nan 8.280 nan 0.000 0.616 317 P HA 0.038 nan 4.420 nan 0.000 0.272 317 P C -0.000 177.360 177.300 0.100 0.000 1.223 317 P CA -0.357 62.788 63.100 0.076 0.000 0.784 317 P CB 1.205 32.947 31.700 0.070 0.000 0.923 318 K N 1.054 121.500 120.400 0.077 0.000 2.102 318 K HA 0.321 4.642 4.320 0.001 0.000 0.244 318 K C 1.495 178.136 176.600 0.069 0.000 1.021 318 K CA -0.405 55.925 56.287 0.070 0.000 0.913 318 K CB 0.291 32.825 32.500 0.056 0.000 1.062 318 K HN 0.429 nan 8.250 nan 0.000 0.485 319 A N 0.914 123.766 122.820 0.054 0.000 1.873 319 A HA -0.091 4.230 4.320 0.001 0.000 0.215 319 A C 0.849 178.455 177.584 0.037 0.000 1.186 319 A CA 1.012 53.075 52.037 0.044 0.000 0.616 319 A CB -0.195 18.822 19.000 0.028 0.000 0.823 319 A HN 0.432 nan 8.150 nan 0.000 0.442 320 L N 1.865 123.107 121.223 0.032 0.000 2.259 320 L HA 0.464 4.804 4.340 0.001 0.000 0.288 320 L C -0.115 176.778 176.870 0.039 0.000 1.051 320 L CA 0.582 55.435 54.840 0.022 0.000 0.824 320 L CB 0.826 42.892 42.059 0.011 0.000 1.206 320 L HN 0.222 nan 8.230 nan 0.000 0.429 321 T N 2.869 117.455 114.554 0.054 0.000 3.226 321 T HA 0.408 4.758 4.350 0.001 0.000 0.378 321 T C -1.894 172.859 174.700 0.089 0.000 1.380 321 T CA -1.549 60.602 62.100 0.085 0.000 1.396 321 T CB 0.827 69.776 68.868 0.135 0.000 1.044 321 T HN 0.417 nan 8.240 nan 0.000 0.586 322 P HA -0.160 nan 4.420 nan 0.000 0.218 322 P C 0.985 178.317 177.300 0.054 0.000 1.150 322 P CA 1.236 64.356 63.100 0.034 0.000 0.841 322 P CB 0.164 31.873 31.700 0.014 0.000 0.784 323 D N -2.289 118.158 120.400 0.078 0.000 2.264 323 D HA -0.145 4.496 4.640 0.001 0.000 0.208 323 D C 0.568 176.966 176.300 0.163 0.000 0.966 323 D CA 0.846 54.895 54.000 0.081 0.000 0.864 323 D CB -0.565 40.272 40.800 0.061 0.000 0.933 323 D HN 0.248 nan 8.370 nan 0.000 0.499 324 Y N 2.520 122.855 120.300 0.057 0.000 2.802 324 Y HA 0.173 4.724 4.550 0.001 0.000 0.330 324 Y C 1.103 177.052 175.900 0.083 0.000 1.193 324 Y CA -1.170 57.006 58.100 0.127 0.000 1.427 324 Y CB -0.423 38.126 38.460 0.148 0.000 1.357 324 Y HN -0.259 nan 8.280 nan 0.000 0.501 325 K N 1.189 121.642 120.400 0.088 0.000 2.071 325 K HA -0.257 4.064 4.320 0.001 0.000 0.217 325 K C 1.612 178.124 176.600 -0.146 0.000 1.054 325 K CA 2.695 58.958 56.287 -0.041 0.000 0.937 325 K CB -0.209 32.271 32.500 -0.035 0.000 0.719 325 K HN 0.534 nan 8.250 nan 0.000 0.454 326 T N 0.685 115.090 114.554 -0.248 0.000 2.881 326 T HA -0.146 4.204 4.350 0.001 0.000 0.270 326 T C 2.047 176.544 174.700 -0.337 0.000 1.068 326 T CA 1.516 63.454 62.100 -0.271 0.000 1.131 326 T CB -0.320 68.397 68.868 -0.251 0.000 0.871 326 T HN 0.446 nan 8.240 nan 0.000 0.479 327 S N 1.555 116.941 115.700 -0.523 0.000 2.419 327 S HA -0.088 4.383 4.470 0.001 0.000 0.233 327 S C 1.997 176.511 174.600 -0.143 0.000 1.016 327 S CA 0.664 58.680 58.200 -0.305 0.000 0.974 327 S CB -0.852 62.210 63.200 -0.230 0.000 0.786 327 S HN 0.528 nan 8.310 nan 0.000 0.492 328 I N 2.257 122.754 120.570 -0.122 0.000 2.087 328 I HA -0.237 3.934 4.170 0.001 0.000 0.240 328 I C 2.955 179.039 176.117 -0.055 0.000 1.054 328 I CA 1.727 62.987 61.300 -0.067 0.000 1.311 328 I CB -0.583 37.386 38.000 -0.051 0.000 1.024 328 I HN 0.495 nan 8.210 nan 0.000 0.402 329 A N -0.098 122.685 122.820 -0.062 0.000 2.218 329 A HA 0.063 4.384 4.320 0.001 0.000 0.209 329 A C 1.835 179.393 177.584 -0.043 0.000 1.168 329 A CA 0.401 52.411 52.037 -0.045 0.000 0.804 329 A CB -0.223 18.753 19.000 -0.040 0.000 0.834 329 A HN 0.344 nan 8.150 nan 0.000 0.482 330 R N 0.565 121.030 120.500 -0.059 0.000 2.633 330 R HA 0.170 4.511 4.340 0.001 0.000 0.348 330 R C -0.623 175.657 176.300 -0.033 0.000 1.100 330 R CA 0.366 56.438 56.100 -0.046 0.000 1.068 330 R CB 0.388 30.653 30.300 -0.059 0.000 1.351 330 R HN 0.465 nan 8.270 nan 0.000 0.575 331 S N 0.040 115.724 115.700 -0.027 0.000 2.532 331 S HA 0.565 5.036 4.470 0.001 0.000 0.299 331 S C -2.519 172.077 174.600 -0.006 0.000 1.105 331 S CA -1.751 56.442 58.200 -0.012 0.000 1.018 331 S CB 2.117 65.311 63.200 -0.011 0.000 1.021 331 S HN -0.111 nan 8.310 nan 0.000 0.483 332 P HA 0.337 nan 4.420 nan 0.000 0.270 332 P C 0.300 177.602 177.300 0.003 0.000 1.223 332 P CA -0.596 62.505 63.100 0.002 0.000 0.785 332 P CB 0.537 32.241 31.700 0.005 0.000 0.923 333 R N -0.313 120.189 120.500 0.003 0.000 2.279 333 R HA 0.139 4.479 4.340 0.001 0.000 0.195 333 R C 0.574 176.878 176.300 0.007 0.000 0.905 333 R CA 0.314 56.416 56.100 0.004 0.000 1.044 333 R CB 0.170 30.471 30.300 0.002 0.000 1.056 333 R HN 0.567 nan 8.270 nan 0.000 0.535 334 Q N 0.562 120.366 119.800 0.007 0.000 2.256 334 Q HA 0.440 4.781 4.340 0.001 0.000 0.232 334 Q C -0.202 175.805 176.000 0.011 0.000 0.965 334 Q CA -0.276 55.532 55.803 0.009 0.000 0.908 334 Q CB 1.113 29.856 28.738 0.008 0.000 1.209 334 Q HN 0.054 nan 8.270 nan 0.000 0.489 335 A N 1.411 124.239 122.820 0.013 0.000 2.351 335 A HA 0.386 4.706 4.320 0.001 0.000 0.257 335 A C 0.099 177.692 177.584 0.016 0.000 1.087 335 A CA -0.454 51.593 52.037 0.016 0.000 0.798 335 A CB 0.104 19.114 19.000 0.017 0.000 1.033 335 A HN 0.652 nan 8.150 nan 0.000 0.488 336 L N 0.974 122.208 121.223 0.019 0.000 2.473 336 L HA 0.216 4.556 4.340 0.001 0.000 0.268 336 L C -0.237 176.644 176.870 0.019 0.000 1.215 336 L CA -0.405 54.446 54.840 0.018 0.000 0.823 336 L CB 0.463 42.535 42.059 0.021 0.000 1.099 336 L HN 0.397 nan 8.230 nan 0.000 0.483 337 V N 1.469 121.394 119.914 0.018 0.000 2.350 337 V HA 0.169 4.290 4.120 0.001 0.000 0.276 337 V C 0.252 176.358 176.094 0.021 0.000 1.028 337 V CA -0.400 61.910 62.300 0.018 0.000 0.860 337 V CB 1.249 33.081 31.823 0.016 0.000 0.990 337 V HN 0.757 nan 8.190 nan 0.000 0.453 338 S N 6.329 122.044 115.700 0.023 0.000 2.528 338 S HA 0.638 5.109 4.470 0.001 0.000 0.277 338 S C -0.121 174.495 174.600 0.026 0.000 1.297 338 S CA -0.276 57.941 58.200 0.027 0.000 1.052 338 S CB 0.359 63.577 63.200 0.030 0.000 0.917 338 S HN 0.694 nan 8.310 nan 0.000 0.492 339 I N 0.757 121.344 120.570 0.029 0.000 2.730 339 I HA 0.679 4.849 4.170 0.001 0.000 0.298 339 I C -2.547 173.591 176.117 0.034 0.000 1.089 339 I CA -2.649 58.668 61.300 0.028 0.000 1.041 339 I CB 1.554 39.569 38.000 0.025 0.000 1.235 339 I HN 0.331 nan 8.210 nan 0.000 0.423 340 P HA 0.190 nan 4.420 nan 0.000 0.271 340 P C -1.113 176.212 177.300 0.042 0.000 1.218 340 P CA -0.126 62.996 63.100 0.037 0.000 0.780 340 P CB 0.665 32.384 31.700 0.032 0.000 0.901 341 Q N 0.657 120.488 119.800 0.051 0.000 2.352 341 Q HA 0.364 4.705 4.340 0.001 0.000 0.260 341 Q C 0.487 176.518 176.000 0.052 0.000 0.976 341 Q CA 0.042 55.884 55.803 0.066 0.000 0.881 341 Q CB 0.649 29.447 28.738 0.099 0.000 1.235 341 Q HN 0.646 nan 8.270 nan 0.000 0.419 342 S N 0.973 116.704 115.700 0.052 0.000 2.740 342 S HA 0.360 4.831 4.470 0.001 0.000 0.300 342 S C 0.599 175.228 174.600 0.048 0.000 1.147 342 S CA -0.906 57.318 58.200 0.040 0.000 0.871 342 S CB 0.611 63.829 63.200 0.030 0.000 1.173 342 S HN 0.779 nan 8.310 nan 0.000 0.510 343 I N 1.301 121.893 120.570 0.037 0.000 2.399 343 I HA -0.163 4.008 4.170 0.001 0.000 0.254 343 I C 2.063 178.202 176.117 0.038 0.000 1.146 343 I CA 1.710 63.033 61.300 0.038 0.000 1.412 343 I CB -0.374 37.640 38.000 0.024 0.000 1.076 343 I HN 0.729 nan 8.210 nan 0.000 0.432 344 S N 0.459 116.178 115.700 0.031 0.000 2.368 344 S HA -0.196 4.275 4.470 0.001 0.000 0.225 344 S C 1.678 176.294 174.600 0.026 0.000 1.030 344 S CA 1.855 60.070 58.200 0.024 0.000 0.999 344 S CB -0.163 63.049 63.200 0.020 0.000 0.844 344 S HN 0.556 nan 8.310 nan 0.000 0.459 345 E N -0.016 120.208 120.200 0.040 0.000 2.307 345 E HA 0.036 4.387 4.350 0.001 0.000 0.195 345 E C 2.055 178.693 176.600 0.063 0.000 0.975 345 E CA 0.991 57.414 56.400 0.039 0.000 0.878 345 E CB -0.238 29.491 29.700 0.048 0.000 0.845 345 E HN 0.592 nan 8.360 nan 0.000 0.488 346 T N -1.546 113.086 114.554 0.130 0.000 3.129 346 T HA 0.066 4.416 4.350 0.001 0.000 0.251 346 T C 0.823 175.655 174.700 0.220 0.000 1.117 346 T CA 0.332 62.599 62.100 0.279 0.000 1.034 346 T CB -0.465 68.581 68.868 0.296 0.000 0.968 346 T HN 0.137 nan 8.240 nan 0.000 0.526 347 T N -2.040 112.571 114.554 0.095 0.000 2.940 347 T HA 0.801 5.152 4.350 0.001 0.000 0.288 347 T C -0.049 174.657 174.700 0.009 0.000 1.045 347 T CA -0.436 61.699 62.100 0.058 0.000 1.018 347 T CB 1.972 70.862 68.868 0.036 0.000 1.151 347 T HN 0.522 nan 8.240 nan 0.000 0.529 348 G N 0.538 109.332 108.800 -0.011 0.000 2.559 348 G HA2 0.641 4.602 3.960 0.001 0.000 0.291 348 G HA3 0.641 4.602 3.960 0.001 0.000 0.291 348 G C -3.114 171.732 174.900 -0.091 0.000 1.424 348 G CA -1.117 43.961 45.100 -0.037 0.000 0.786 348 G HN 0.802 nan 8.290 nan 0.000 0.485 349 P HA 0.218 nan 4.420 nan 0.000 0.272 349 P C -0.988 176.019 177.300 -0.489 0.000 1.223 349 P CA -0.418 62.435 63.100 -0.410 0.000 0.784 349 P CB 1.078 32.371 31.700 -0.678 0.000 0.923 350 N N 1.550 119.937 118.700 -0.521 0.000 2.399 350 N HA 0.196 4.937 4.740 0.001 0.000 0.280 350 N C -0.692 174.550 175.510 -0.447 0.000 1.008 350 N CA -0.396 52.455 53.050 -0.333 0.000 0.894 350 N CB 0.657 39.051 38.487 -0.155 0.000 1.273 350 N HN 0.145 nan 8.380 nan 0.000 0.486 351 F N 1.548 121.507 119.950 0.015 0.000 2.645 351 F HA 0.234 4.762 4.527 0.001 0.000 0.300 351 F C 2.110 177.923 175.800 0.023 0.000 1.115 351 F CA -0.281 57.737 58.000 0.031 0.000 1.355 351 F CB 0.271 39.334 39.000 0.106 0.000 1.026 351 F HN 0.428 nan 8.300 nan 0.000 0.536 352 S N -0.648 115.046 115.700 -0.009 0.000 2.387 352 S HA -0.237 4.234 4.470 0.001 0.000 0.230 352 S C 1.272 175.732 174.600 -0.233 0.000 1.035 352 S CA 1.521 59.633 58.200 -0.146 0.000 1.014 352 S CB -0.475 62.518 63.200 -0.346 0.000 0.836 352 S HN 0.575 nan 8.310 nan 0.000 0.466 353 H N -0.492 118.634 119.070 0.094 0.000 2.519 353 H HA 0.351 4.908 4.556 0.002 0.000 0.289 353 H C -0.117 175.209 175.328 -0.003 0.000 1.040 353 H CA -0.603 55.474 56.048 0.047 0.000 1.165 353 H CB 0.086 29.859 29.762 0.018 0.000 1.462 353 H HN 0.156 nan 8.280 nan 0.000 0.555 354 L N 1.274 122.501 121.223 0.006 0.000 2.397 354 L HA 0.287 4.628 4.340 0.001 0.000 0.271 354 L C 0.891 177.508 176.870 -0.421 0.000 1.148 354 L CA -0.112 54.581 54.840 -0.245 0.000 0.825 354 L CB 0.781 42.610 42.059 -0.384 0.000 1.117 354 L HN 0.165 nan 8.230 nan 0.000 0.456 355 G N 4.888 113.501 108.800 -0.313 0.000 2.639 355 G HA2 0.304 4.265 3.960 0.001 0.000 0.312 355 G HA3 0.304 4.265 3.960 0.001 0.000 0.312 355 G C -0.623 174.144 174.900 -0.222 0.000 0.911 355 G CA -0.365 44.626 45.100 -0.181 0.000 1.410 355 G HN 0.421 nan 8.290 nan 0.000 0.469 356 F N 1.581 121.560 119.950 0.049 0.000 2.412 356 F HA 0.461 4.989 4.527 0.002 0.000 0.348 356 F C 1.338 177.160 175.800 0.037 0.000 1.102 356 F CA -0.339 57.688 58.000 0.047 0.000 1.196 356 F CB 1.241 40.268 39.000 0.045 0.000 1.144 356 F HN 0.453 nan 8.300 nan 0.000 0.541 357 G N 0.790 109.730 108.800 0.234 0.000 2.606 357 G HA2 0.375 4.335 3.960 0.001 0.000 0.252 357 G HA3 0.375 4.335 3.960 0.001 0.000 0.252 357 G C 0.737 175.712 174.900 0.125 0.000 1.206 357 G CA -0.155 45.022 45.100 0.128 0.000 0.861 357 G HN 0.902 nan 8.290 nan 0.000 0.561 358 A N -0.240 122.569 122.820 -0.018 0.000 2.015 358 A HA 0.005 4.325 4.320 0.001 0.000 0.219 358 A C 1.600 179.193 177.584 0.016 0.000 1.163 358 A CA 1.146 53.128 52.037 -0.092 0.000 0.646 358 A CB -0.249 18.557 19.000 -0.324 0.000 0.806 358 A HN 0.626 nan 8.150 nan 0.000 0.448 359 H N -0.640 118.544 119.070 0.191 0.000 2.505 359 H HA 0.125 4.682 4.556 0.001 0.000 0.286 359 H C 0.441 175.869 175.328 0.166 0.000 1.072 359 H CA -0.120 56.011 56.048 0.137 0.000 1.141 359 H CB 0.006 29.810 29.762 0.070 0.000 1.550 359 H HN 0.389 nan 8.280 nan 0.000 0.547 360 D N 0.477 121.110 120.400 0.388 0.000 2.172 360 D HA -0.173 4.467 4.640 0.001 0.000 0.196 360 D C 1.580 178.119 176.300 0.400 0.000 0.999 360 D CA 1.480 55.697 54.000 0.361 0.000 0.856 360 D CB -0.167 40.853 40.800 0.367 0.000 0.934 360 D HN 0.771 nan 8.370 nan 0.000 0.453 361 H N -2.489 116.719 119.070 0.231 0.000 2.520 361 H HA 0.333 4.890 4.556 0.001 0.000 0.284 361 H C -0.500 175.039 175.328 0.351 0.000 1.037 361 H CA -0.471 55.783 56.048 0.344 0.000 1.168 361 H CB 0.289 30.075 29.762 0.039 0.000 1.497 361 H HN -0.205 nan 8.280 nan 0.000 0.547 362 D N 1.047 121.310 120.400 -0.227 0.000 2.408 362 D HA 0.094 4.735 4.640 0.001 0.000 0.261 362 D C 0.410 176.707 176.300 -0.006 0.000 1.190 362 D CA -0.644 53.254 54.000 -0.170 0.000 0.910 362 D CB 0.979 41.581 40.800 -0.331 0.000 1.097 362 D HN 0.186 nan 8.370 nan 0.000 0.522 363 L N 2.910 124.174 121.223 0.069 0.000 2.456 363 L HA -0.026 4.315 4.340 0.001 0.000 0.224 363 L C 1.907 178.863 176.870 0.144 0.000 1.148 363 L CA 0.649 55.536 54.840 0.078 0.000 0.825 363 L CB -0.259 41.861 42.059 0.102 0.000 0.937 363 L HN 0.456 nan 8.230 nan 0.000 0.450 364 L N -1.564 119.722 121.223 0.105 0.000 2.240 364 L HA -0.033 4.308 4.340 0.001 0.000 0.211 364 L C 1.803 178.698 176.870 0.042 0.000 1.106 364 L CA 1.533 56.431 54.840 0.097 0.000 0.793 364 L CB -0.180 41.913 42.059 0.058 0.000 0.927 364 L HN 0.200 nan 8.230 nan 0.000 0.446 365 L N -1.099 120.104 121.223 -0.033 0.000 2.878 365 L HA 0.158 4.498 4.340 0.001 0.000 0.253 365 L C 1.337 178.190 176.870 -0.029 0.000 1.135 365 L CA 0.061 54.837 54.840 -0.107 0.000 0.943 365 L CB -0.136 41.666 42.059 -0.427 0.000 1.307 365 L HN 0.276 nan 8.230 nan 0.000 0.545 366 N N 0.417 119.144 118.700 0.045 0.000 2.521 366 N HA -0.097 4.644 4.740 0.001 0.000 0.188 366 N C 0.294 175.891 175.510 0.144 0.000 1.146 366 N CA 0.145 53.265 53.050 0.117 0.000 0.893 366 N CB -0.062 38.509 38.487 0.139 0.000 0.975 366 N HN 0.183 nan 8.380 nan 0.000 0.451 372 L N 1.845 123.097 121.223 0.049 0.000 2.307 372 L HA 0.598 4.939 4.340 0.001 0.000 0.282 372 L C -1.839 175.067 176.870 0.060 0.000 1.051 372 L CA -2.179 52.693 54.840 0.052 0.000 0.804 372 L CB 1.024 43.099 42.059 0.027 0.000 1.197 372 L HN 0.269 nan 8.230 nan 0.000 0.431 373 P HA 0.171 nan 4.420 nan 0.000 0.269 373 P C -0.388 176.892 177.300 -0.033 0.000 1.209 373 P CA -0.002 63.128 63.100 0.049 0.000 0.776 373 P CB 0.471 32.208 31.700 0.060 0.000 0.876 374 I N 1.392 121.922 120.570 -0.067 0.000 2.428 374 I HA 0.574 4.745 4.170 0.001 0.000 0.289 374 I C 1.106 177.137 176.117 -0.143 0.000 1.019 374 I CA 0.770 62.023 61.300 -0.080 0.000 1.351 374 I CB 0.513 38.477 38.000 -0.060 0.000 1.412 374 I HN 0.596 nan 8.210 nan 0.000 0.513 375 G N 4.568 113.295 108.800 -0.123 0.000 2.369 375 G HA2 -0.010 3.950 3.960 0.001 0.000 0.307 375 G HA3 -0.010 3.950 3.960 0.001 0.000 0.307 375 G C -1.367 173.462 174.900 -0.117 0.000 1.327 375 G CA -0.997 44.012 45.100 -0.152 0.000 0.963 375 G HN 0.541 nan 8.290 nan 0.000 0.590 376 E N 0.716 120.841 120.200 -0.124 0.000 2.217 376 E HA 0.295 4.646 4.350 0.001 0.000 0.279 376 E C 0.448 177.011 176.600 -0.061 0.000 1.068 376 E CA -0.100 56.249 56.400 -0.084 0.000 0.882 376 E CB 0.704 30.348 29.700 -0.093 0.000 1.039 376 E HN 0.368 nan 8.360 nan 0.000 0.418 377 R N 3.564 124.049 120.500 -0.024 0.000 2.370 377 R HA 0.267 4.608 4.340 0.001 0.000 0.309 377 R C 0.170 176.500 176.300 0.050 0.000 1.059 377 R CA 0.190 56.296 56.100 0.010 0.000 0.981 377 R CB -0.108 30.200 30.300 0.012 0.000 0.972 377 R HN 0.525 nan 8.270 nan 0.000 0.437 378 I N -0.766 119.856 120.570 0.086 0.000 2.994 378 I HA 0.529 4.699 4.170 0.001 0.000 0.306 378 I C -0.851 175.378 176.117 0.188 0.000 1.195 378 I CA -1.274 60.122 61.300 0.160 0.000 1.001 378 I CB 2.083 40.230 38.000 0.245 0.000 1.244 378 I HN 0.365 nan 8.210 nan 0.000 0.437 379 I N 4.051 124.748 120.570 0.211 0.000 2.377 379 I HA 0.460 4.631 4.170 0.001 0.000 0.293 379 I C -0.696 175.606 176.117 0.309 0.000 0.987 379 I CA -1.036 60.398 61.300 0.223 0.000 1.185 379 I CB 2.027 40.117 38.000 0.150 0.000 1.341 379 I HN 0.310 nan 8.210 nan 0.000 0.455 380 V N 6.088 126.231 119.914 0.381 0.000 2.357 380 V HA 0.788 4.909 4.120 0.001 0.000 0.284 380 V C 0.092 176.439 176.094 0.421 0.000 1.018 380 V CA -0.288 62.295 62.300 0.472 0.000 0.841 380 V CB 1.056 33.221 31.823 0.570 0.000 0.991 380 V HN 0.847 nan 8.190 nan 0.000 0.437 381 A N 3.653 126.601 122.820 0.212 0.000 2.566 381 A HA 1.078 5.399 4.320 0.001 0.000 0.292 381 A C -0.038 177.385 177.584 -0.267 0.000 1.112 381 A CA -0.049 51.894 52.037 -0.158 0.000 0.707 381 A CB 2.254 21.211 19.000 -0.072 0.000 1.302 381 A HN 1.442 nan 8.150 nan 0.000 0.409 382 G N -0.314 108.089 108.800 -0.663 0.000 2.325 382 G HA2 0.534 4.495 3.960 0.001 0.000 0.295 382 G HA3 0.534 4.495 3.960 0.001 0.000 0.295 382 G C -1.559 173.162 174.900 -0.298 0.000 1.274 382 G CA -0.654 44.266 45.100 -0.301 0.000 0.857 382 G HN 0.775 nan 8.290 nan 0.000 0.499 383 R N -1.073 119.325 120.500 -0.171 0.000 2.795 383 R HA 0.686 5.027 4.340 0.001 0.000 0.275 383 R C -1.280 174.962 176.300 -0.097 0.000 0.981 383 R CA -0.642 55.270 56.100 -0.313 0.000 0.917 383 R CB 2.404 32.313 30.300 -0.651 0.000 1.202 383 R HN 0.411 nan 8.270 nan 0.000 0.469 384 V N 4.508 124.380 119.914 -0.070 0.000 2.347 384 V HA 0.415 4.536 4.120 0.001 0.000 0.280 384 V C 0.015 176.071 176.094 -0.062 0.000 1.021 384 V CA -0.582 61.701 62.300 -0.028 0.000 0.847 384 V CB 1.102 32.948 31.823 0.039 0.000 0.990 384 V HN 0.581 nan 8.190 nan 0.000 0.444 385 V N 1.479 121.359 119.914 -0.056 0.000 3.126 385 V HA 0.863 4.984 4.120 0.001 0.000 0.314 385 V C -0.701 175.394 176.094 0.003 0.000 1.138 385 V CA -0.792 61.489 62.300 -0.031 0.000 1.034 385 V CB 2.323 34.116 31.823 -0.049 0.000 1.075 385 V HN 0.779 nan 8.190 nan 0.000 0.442 386 D N 0.442 120.865 120.400 0.038 0.000 2.478 386 D HA 0.288 4.929 4.640 0.001 0.000 0.263 386 D C 0.715 177.019 176.300 0.007 0.000 1.153 386 D CA -0.423 53.617 54.000 0.066 0.000 1.038 386 D CB 1.279 42.173 40.800 0.157 0.000 1.120 386 D HN 0.627 nan 8.370 nan 0.000 0.564 387 Q N -1.191 118.570 119.800 -0.064 0.000 2.291 387 Q HA -0.138 4.203 4.340 0.001 0.000 0.206 387 Q C 0.994 176.827 176.000 -0.277 0.000 0.976 387 Q CA 1.167 56.841 55.803 -0.214 0.000 0.875 387 Q CB -0.290 28.254 28.738 -0.322 0.000 0.927 387 Q HN 0.531 nan 8.270 nan 0.000 0.450 388 Y N -0.839 119.453 120.300 -0.012 0.000 2.546 388 Y HA 0.127 4.678 4.550 0.002 0.000 0.287 388 Y C 1.631 177.520 175.900 -0.018 0.000 1.158 388 Y CA 0.608 58.699 58.100 -0.015 0.000 1.307 388 Y CB 0.393 38.846 38.460 -0.011 0.000 1.036 388 Y HN 0.196 nan 8.280 nan 0.000 0.532 389 G N 0.444 109.292 108.800 0.079 0.000 2.157 389 G HA2 -0.313 3.648 3.960 0.001 0.000 0.248 389 G HA3 -0.313 3.648 3.960 0.001 0.000 0.248 389 G C 0.280 175.206 174.900 0.044 0.000 0.979 389 G CA 0.045 45.168 45.100 0.038 0.000 0.650 389 G HN 0.340 nan 8.290 nan 0.000 0.529 390 K N 1.057 121.502 120.400 0.075 0.000 2.249 390 K HA 0.502 4.822 4.320 0.001 0.000 0.280 390 K C -2.313 174.303 176.600 0.027 0.000 1.033 390 K CA -1.870 54.449 56.287 0.053 0.000 0.946 390 K CB 1.074 33.618 32.500 0.074 0.000 1.005 390 K HN 0.043 nan 8.250 nan 0.000 0.469 391 P HA 0.029 nan 4.420 nan 0.000 0.274 391 P C -1.233 176.073 177.300 0.010 0.000 1.231 391 P CA -0.479 62.606 63.100 -0.024 0.000 0.790 391 P CB 0.829 32.510 31.700 -0.032 0.000 0.951 392 V N 4.218 124.136 119.914 0.008 0.000 2.266 392 V HA 0.277 4.398 4.120 0.001 0.000 0.271 392 V C -1.996 174.122 176.094 0.039 0.000 1.032 392 V CA -1.773 60.551 62.300 0.040 0.000 0.806 392 V CB 0.866 32.721 31.823 0.054 0.000 1.052 392 V HN 0.565 nan 8.190 nan 0.000 0.449 393 P HA 0.248 nan 4.420 nan 0.000 0.277 393 P C -0.059 177.275 177.300 0.056 0.000 1.240 393 P CA -0.200 62.927 63.100 0.045 0.000 0.798 393 P CB 0.470 32.195 31.700 0.041 0.000 0.979 394 N N -2.345 116.390 118.700 0.058 0.000 2.716 394 N HA -0.158 4.582 4.740 0.001 0.000 0.250 394 N C -0.235 175.338 175.510 0.106 0.000 1.033 394 N CA 0.872 53.963 53.050 0.069 0.000 0.727 394 N CB -1.646 36.872 38.487 0.052 0.000 0.950 394 N HN 0.462 nan 8.380 nan 0.000 0.541 395 T N 0.112 114.731 114.554 0.109 0.000 2.929 395 T HA 0.549 4.900 4.350 0.001 0.000 0.284 395 T C -0.416 174.379 174.700 0.159 0.000 1.014 395 T CA -0.737 61.452 62.100 0.148 0.000 1.051 395 T CB 1.001 69.940 68.868 0.117 0.000 1.028 395 T HN 0.202 nan 8.240 nan 0.000 0.485 396 L N 5.262 126.612 121.223 0.211 0.000 2.290 396 L HA 0.565 4.906 4.340 0.001 0.000 0.284 396 L C -0.986 175.944 176.870 0.100 0.000 1.078 396 L CA 0.024 54.946 54.840 0.137 0.000 0.815 396 L CB 0.728 42.791 42.059 0.007 0.000 1.162 396 L HN 0.368 nan 8.230 nan 0.000 0.435 397 V N 5.315 125.292 119.914 0.104 0.000 2.378 397 V HA 0.492 4.613 4.120 0.001 0.000 0.288 397 V C -0.291 175.929 176.094 0.210 0.000 1.016 397 V CA -0.674 61.712 62.300 0.144 0.000 0.840 397 V CB 1.289 33.166 31.823 0.090 0.000 0.994 397 V HN 0.780 nan 8.190 nan 0.000 0.431 398 E N 4.962 125.230 120.200 0.113 0.000 2.227 398 E HA 0.858 5.209 4.350 0.001 0.000 0.268 398 E C -0.721 175.783 176.600 -0.161 0.000 0.907 398 E CA -0.862 55.572 56.400 0.057 0.000 0.786 398 E CB 2.509 32.263 29.700 0.090 0.000 1.191 398 E HN 0.740 nan 8.360 nan 0.000 0.411 399 M N 0.282 119.709 119.600 -0.288 0.000 2.520 399 M HA 0.744 5.225 4.480 0.001 0.000 0.283 399 M C -2.002 174.254 176.300 -0.073 0.000 1.237 399 M CA -0.680 54.288 55.300 -0.554 0.000 0.885 399 M CB 1.320 33.073 32.600 -1.412 0.000 1.727 399 M HN 0.599 nan 8.290 nan 0.000 0.468 400 W N 0.801 121.949 121.300 -0.253 0.000 3.213 400 W HA 0.847 5.509 4.660 0.002 0.000 0.318 400 W C -1.856 174.700 176.519 0.062 0.000 1.248 400 W CA -0.400 56.892 57.345 -0.089 0.000 1.187 400 W CB 0.869 30.307 29.460 -0.035 0.000 1.403 400 W HN 1.207 nan 8.180 nan 0.000 0.556 401 Q N 1.470 121.382 119.800 0.186 0.000 2.841 401 Q HA 0.764 5.105 4.340 0.001 0.000 0.309 401 Q C -1.462 174.385 176.000 -0.256 0.000 0.868 401 Q CA -1.158 54.645 55.803 -0.000 0.000 0.760 401 Q CB 1.323 30.014 28.738 -0.078 0.000 1.454 401 Q HN 0.986 nan 8.270 nan 0.000 0.449 402 A N 0.904 123.314 122.820 -0.684 0.000 2.239 402 A HA 0.642 4.963 4.320 0.001 0.000 0.303 402 A C -0.230 177.223 177.584 -0.219 0.000 1.114 402 A CA -0.066 51.520 52.037 -0.753 0.000 0.871 402 A CB 0.131 18.579 19.000 -0.919 0.000 1.201 402 A HN 0.827 nan 8.150 nan 0.000 0.506 403 N N -0.809 117.783 118.700 -0.180 0.000 2.374 403 N HA 0.365 5.106 4.740 0.001 0.000 0.284 403 N C 0.911 176.232 175.510 -0.315 0.000 1.280 403 N CA 0.277 53.122 53.050 -0.341 0.000 0.963 403 N CB -0.016 38.346 38.487 -0.209 0.000 1.141 403 N HN 0.627 nan 8.380 nan 0.000 0.565 404 A N -1.387 121.221 122.820 -0.354 0.000 2.024 404 A HA 0.041 4.362 4.320 0.001 0.000 0.220 404 A C 1.789 179.305 177.584 -0.114 0.000 1.164 404 A CA 1.662 53.556 52.037 -0.239 0.000 0.643 404 A CB -1.435 17.424 19.000 -0.234 0.000 0.806 404 A HN 0.820 nan 8.150 nan 0.000 0.451 405 G N -2.376 106.386 108.800 -0.063 0.000 3.088 405 G HA2 0.388 4.349 3.960 0.001 0.000 0.217 405 G HA3 0.388 4.349 3.960 0.001 0.000 0.217 405 G C 1.053 176.065 174.900 0.187 0.000 1.159 405 G CA 0.450 45.577 45.100 0.044 0.000 0.760 405 G HN 1.591 nan 8.290 nan 0.000 0.550 406 G N -0.375 108.497 108.800 0.119 0.000 2.132 406 G HA2 -0.250 3.711 3.960 0.001 0.000 0.234 406 G HA3 -0.250 3.711 3.960 0.001 0.000 0.234 406 G C 0.321 175.310 174.900 0.148 0.000 0.989 406 G CA 0.211 45.445 45.100 0.223 0.000 0.676 406 G HN 0.685 nan 8.290 nan 0.000 0.522 407 R N -0.036 120.503 120.500 0.064 0.000 2.312 407 R HA 0.674 5.015 4.340 0.001 0.000 0.311 407 R C -0.334 175.922 176.300 -0.074 0.000 1.004 407 R CA -0.842 55.295 56.100 0.063 0.000 0.902 407 R CB 0.162 30.501 30.300 0.065 0.000 1.073 407 R HN 0.169 nan 8.270 nan 0.000 0.457 408 Y N 2.159 122.440 120.300 -0.032 0.000 2.335 408 Y HA 0.365 4.915 4.550 0.001 0.000 0.323 408 Y C 0.817 176.733 175.900 0.026 0.000 1.224 408 Y CA -0.355 57.741 58.100 -0.007 0.000 1.241 408 Y CB 1.231 39.666 38.460 -0.043 0.000 1.235 408 Y HN 0.403 nan 8.280 nan 0.000 0.492 409 R N 3.279 123.887 120.500 0.180 0.000 3.171 409 R HA 0.165 4.506 4.340 0.001 0.000 0.241 409 R C -1.436 174.942 176.300 0.129 0.000 1.421 409 R CA -0.030 56.115 56.100 0.075 0.000 1.444 409 R CB -0.458 29.794 30.300 -0.079 0.000 1.247 409 R HN 0.675 nan 8.270 nan 0.000 0.636 410 H N 1.698 120.795 119.070 0.046 0.000 3.038 410 H HA 0.150 4.707 4.556 0.002 0.000 0.362 410 H C -0.020 175.313 175.328 0.009 0.000 1.167 410 H CA -0.666 55.388 56.048 0.010 0.000 1.197 410 H CB 1.481 31.234 29.762 -0.016 0.000 1.840 410 H HN 0.300 nan 8.280 nan 0.000 0.540 411 K N 2.504 122.989 120.400 0.142 0.000 2.052 411 K HA -0.235 4.085 4.320 0.001 0.000 0.215 411 K C 1.084 177.828 176.600 0.240 0.000 1.053 411 K CA 2.236 58.611 56.287 0.146 0.000 0.934 411 K CB -0.123 32.397 32.500 0.033 0.000 0.717 411 K HN 0.560 nan 8.250 nan 0.000 0.450 412 N N 0.936 119.887 118.700 0.418 0.000 2.550 412 N HA -0.096 4.645 4.740 0.001 0.000 0.186 412 N C -0.008 175.518 175.510 0.026 0.000 1.110 412 N CA 0.048 53.169 53.050 0.117 0.000 0.912 412 N CB 0.008 38.488 38.487 -0.011 0.000 0.968 412 N HN 0.168 nan 8.380 nan 0.000 0.448 413 D N 0.831 121.268 120.400 0.062 0.000 2.365 413 D HA 0.102 4.742 4.640 0.001 0.000 0.237 413 D C 0.054 176.411 176.300 0.095 0.000 1.190 413 D CA -0.357 53.675 54.000 0.053 0.000 0.867 413 D CB 0.490 41.332 40.800 0.070 0.000 1.050 413 D HN -0.118 nan 8.370 nan 0.000 0.491 414 R N 3.280 123.838 120.500 0.096 0.000 2.552 414 R HA 0.089 4.430 4.340 0.001 0.000 0.314 414 R C -0.294 176.097 176.300 0.151 0.000 1.041 414 R CA -0.698 55.462 56.100 0.099 0.000 1.076 414 R CB -1.245 29.099 30.300 0.072 0.000 1.290 414 R HN 0.439 nan 8.270 nan 0.000 0.563 415 Y N 2.221 122.537 120.300 0.027 0.000 2.497 415 Y HA -0.030 4.521 4.550 0.002 0.000 0.334 415 Y C 1.648 177.572 175.900 0.040 0.000 1.199 415 Y CA -0.829 57.292 58.100 0.035 0.000 1.425 415 Y CB 0.832 39.319 38.460 0.045 0.000 1.291 415 Y HN 0.141 nan 8.280 nan 0.000 0.562 416 L N 3.702 124.732 121.223 -0.322 0.000 2.456 416 L HA 0.192 4.533 4.340 0.001 0.000 0.224 416 L C 0.674 177.259 176.870 -0.475 0.000 1.148 416 L CA 0.844 55.481 54.840 -0.339 0.000 0.825 416 L CB -0.844 41.116 42.059 -0.165 0.000 0.937 416 L HN 0.655 nan 8.230 nan 0.000 0.450 417 A N 2.164 124.456 122.820 -0.879 0.000 2.425 417 A HA 0.494 4.814 4.320 0.001 0.000 0.249 417 A C -2.096 175.366 177.584 -0.204 0.000 1.084 417 A CA -1.197 50.574 52.037 -0.444 0.000 0.781 417 A CB -0.448 18.323 19.000 -0.381 0.000 1.019 417 A HN 0.272 nan 8.150 nan 0.000 0.490 418 P HA 0.221 nan 4.420 nan 0.000 0.272 418 P C -0.452 176.830 177.300 -0.029 0.000 1.230 418 P CA -0.151 62.915 63.100 -0.058 0.000 0.788 418 P CB 0.578 32.253 31.700 -0.042 0.000 0.949 419 L N 1.155 122.374 121.223 -0.006 0.000 2.436 419 L HA 0.236 4.577 4.340 0.001 0.000 0.265 419 L C 0.973 177.853 176.870 0.016 0.000 1.168 419 L CA -0.038 54.809 54.840 0.010 0.000 0.815 419 L CB 0.197 42.270 42.059 0.022 0.000 1.109 419 L HN 0.372 nan 8.230 nan 0.000 0.462 420 D N 2.934 123.351 120.400 0.029 0.000 2.392 420 D HA 0.214 4.855 4.640 0.001 0.000 0.228 420 D C -1.751 174.609 176.300 0.099 0.000 1.074 420 D CA -2.119 51.912 54.000 0.051 0.000 0.838 420 D CB 1.783 42.599 40.800 0.028 0.000 1.067 420 D HN 0.137 nan 8.370 nan 0.000 0.511 421 P HA -0.111 nan 4.420 nan 0.000 0.218 421 P C 0.121 177.627 177.300 0.344 0.000 1.146 421 P CA 1.035 64.262 63.100 0.212 0.000 0.813 421 P CB 0.258 32.040 31.700 0.137 0.000 0.778 422 N N -2.202 116.663 118.700 0.275 0.000 2.268 422 N HA 0.151 4.891 4.740 0.001 0.000 0.204 422 N C -0.521 175.228 175.510 0.397 0.000 1.124 422 N CA -0.206 53.049 53.050 0.342 0.000 0.838 422 N CB -0.056 38.549 38.487 0.197 0.000 0.994 422 N HN 0.069 nan 8.380 nan 0.000 0.489 423 F N -0.639 119.295 119.950 -0.026 0.000 2.547 423 F HA 0.586 5.114 4.527 0.001 0.000 0.316 423 F C 0.862 176.130 175.800 -0.886 0.000 1.121 423 F CA -0.962 56.868 58.000 -0.284 0.000 0.911 423 F CB 1.493 40.387 39.000 -0.176 0.000 1.179 423 F HN -0.096 nan 8.300 nan 0.000 0.443 424 G N 1.695 109.621 108.800 -1.458 0.000 2.729 424 G HA2 0.393 4.354 3.960 0.001 0.000 0.211 424 G HA3 0.393 4.354 3.960 0.001 0.000 0.211 424 G C 0.850 175.187 174.900 -0.938 0.000 1.182 424 G CA 0.234 44.596 45.100 -1.229 0.000 0.851 424 G HN 1.713 nan 8.290 nan 0.000 0.607 425 G N -1.300 106.826 108.800 -1.122 0.000 2.151 425 G HA2 0.025 3.986 3.960 0.001 0.000 0.156 425 G HA3 0.025 3.986 3.960 0.001 0.000 0.156 425 G C -0.312 174.466 174.900 -0.203 0.000 1.017 425 G CA -0.027 44.693 45.100 -0.632 0.000 0.686 425 G HN 1.055 nan 8.290 nan 0.000 0.503 426 V N -0.553 119.247 119.914 -0.191 0.000 2.789 426 V HA 0.989 5.110 4.120 0.001 0.000 0.311 426 V C 0.572 176.636 176.094 -0.050 0.000 1.073 426 V CA -0.015 62.250 62.300 -0.058 0.000 0.921 426 V CB 1.925 33.731 31.823 -0.029 0.000 1.009 426 V HN 1.226 nan 8.190 nan 0.000 0.426 427 G N 3.087 111.856 108.800 -0.052 0.000 2.692 427 G HA2 0.867 4.828 3.960 0.001 0.000 0.291 427 G HA3 0.867 4.828 3.960 0.001 0.000 0.291 427 G C -1.517 173.484 174.900 0.168 0.000 1.423 427 G CA -0.981 44.156 45.100 0.062 0.000 0.843 427 G HN 0.895 nan 8.290 nan 0.000 0.486 428 R N -1.808 118.975 120.500 0.471 0.000 2.629 428 R HA 0.757 5.098 4.340 0.001 0.000 0.266 428 R C -1.519 174.978 176.300 0.329 0.000 1.051 428 R CA -0.833 55.525 56.100 0.430 0.000 0.895 428 R CB 1.365 31.849 30.300 0.307 0.000 1.246 428 R HN 0.922 nan 8.270 nan 0.000 0.459 429 C N 2.646 121.999 119.300 0.088 0.000 2.811 429 C HA 0.614 5.074 4.460 0.001 0.000 0.352 429 C C -1.307 173.526 174.990 -0.261 0.000 1.098 429 C CA -0.725 58.130 59.018 -0.272 0.000 1.295 429 C CB 1.390 28.831 27.740 -0.499 0.000 1.758 429 C HN 0.916 nan 8.230 nan 0.000 0.488 430 L N 5.468 126.415 121.223 -0.460 0.000 2.312 430 L HA 0.629 4.970 4.340 0.001 0.000 0.281 430 L C 1.033 177.849 176.870 -0.090 0.000 1.070 430 L CA 0.653 55.369 54.840 -0.206 0.000 0.805 430 L CB 1.821 43.736 42.059 -0.241 0.000 1.174 430 L HN 0.925 nan 8.230 nan 0.000 0.434 431 T N 0.242 114.807 114.554 0.017 0.000 2.900 431 T HA 0.301 4.652 4.350 0.001 0.000 0.307 431 T C -0.002 174.722 174.700 0.040 0.000 1.065 431 T CA -0.650 61.487 62.100 0.062 0.000 1.105 431 T CB 0.579 69.505 68.868 0.096 0.000 0.979 431 T HN 0.688 nan 8.240 nan 0.000 0.544 432 D N 1.013 121.449 120.400 0.060 0.000 2.447 432 D HA 0.202 4.843 4.640 0.001 0.000 0.265 432 D C 1.292 177.633 176.300 0.069 0.000 1.250 432 D CA -0.717 53.317 54.000 0.057 0.000 1.046 432 D CB -0.097 40.743 40.800 0.067 0.000 1.095 432 D HN 0.384 nan 8.370 nan 0.000 0.555 433 S N -1.181 114.559 115.700 0.065 0.000 2.419 433 S HA -0.142 4.328 4.470 0.001 0.000 0.235 433 S C 1.005 175.649 174.600 0.073 0.000 1.019 433 S CA 1.053 59.288 58.200 0.059 0.000 0.982 433 S CB -0.284 62.946 63.200 0.049 0.000 0.789 433 S HN 0.519 nan 8.310 nan 0.000 0.490 434 D N 0.208 120.682 120.400 0.123 0.000 2.339 434 D HA 0.214 4.855 4.640 0.001 0.000 0.217 434 D C 1.232 177.517 176.300 -0.025 0.000 1.050 434 D CA 0.484 54.568 54.000 0.139 0.000 0.856 434 D CB 0.350 41.365 40.800 0.358 0.000 0.922 434 D HN 0.496 nan 8.370 nan 0.000 0.518 435 G N 1.023 109.812 108.800 -0.019 0.000 2.136 435 G HA2 -0.289 3.671 3.960 0.001 0.000 0.242 435 G HA3 -0.289 3.671 3.960 0.001 0.000 0.242 435 G C -0.127 174.669 174.900 -0.174 0.000 0.989 435 G CA -0.125 44.916 45.100 -0.099 0.000 0.682 435 G HN 0.282 nan 8.290 nan 0.000 0.522 436 Y N -0.138 120.182 120.300 0.033 0.000 2.320 436 Y HA 0.636 5.186 4.550 0.001 0.000 0.324 436 Y C 0.609 176.524 175.900 0.024 0.000 1.190 436 Y CA -0.356 57.736 58.100 -0.013 0.000 1.215 436 Y CB 0.985 39.404 38.460 -0.068 0.000 1.221 436 Y HN 0.452 nan 8.280 nan 0.000 0.486 437 Y N -1.118 119.260 120.300 0.130 0.000 2.644 437 Y HA 0.848 5.398 4.550 0.001 0.000 0.338 437 Y C -1.028 174.854 175.900 -0.031 0.000 1.119 437 Y CA -1.516 56.563 58.100 -0.035 0.000 1.060 437 Y CB 1.626 40.058 38.460 -0.046 0.000 1.294 437 Y HN 0.496 nan 8.280 nan 0.000 0.472 438 S N 0.718 116.366 115.700 -0.086 0.000 2.552 438 S HA 0.822 5.293 4.470 0.001 0.000 0.272 438 S C -1.977 172.520 174.600 -0.171 0.000 1.150 438 S CA -0.745 57.422 58.200 -0.055 0.000 0.849 438 S CB 1.469 64.663 63.200 -0.009 0.000 1.113 438 S HN 0.665 nan 8.310 nan 0.000 0.458 439 F N 0.382 120.539 119.950 0.346 0.000 2.613 439 F HA 0.743 5.270 4.527 0.001 0.000 0.314 439 F C 0.160 176.075 175.800 0.191 0.000 1.075 439 F CA -0.726 57.440 58.000 0.276 0.000 0.945 439 F CB 2.124 41.290 39.000 0.275 0.000 1.310 439 F HN 0.732 nan 8.300 nan 0.000 0.467 440 R N 1.281 121.981 120.500 0.333 0.000 2.532 440 R HA 0.697 5.038 4.340 0.001 0.000 0.297 440 R C -1.258 175.157 176.300 0.192 0.000 0.984 440 R CA 0.018 56.239 56.100 0.202 0.000 0.884 440 R CB 2.082 32.447 30.300 0.108 0.000 1.182 440 R HN 0.915 nan 8.270 nan 0.000 0.442 441 T N 2.985 117.649 114.554 0.182 0.000 2.630 441 T HA 0.503 4.854 4.350 0.001 0.000 0.300 441 T C -1.327 173.428 174.700 0.090 0.000 1.261 441 T CA -0.579 61.631 62.100 0.184 0.000 1.060 441 T CB 0.781 69.770 68.868 0.203 0.000 1.670 441 T HN 0.550 nan 8.240 nan 0.000 0.473 442 I N 0.025 120.596 120.570 0.001 0.000 2.603 442 I HA 0.684 4.855 4.170 0.001 0.000 0.300 442 I C -0.258 175.742 176.117 -0.196 0.000 1.017 442 I CA -1.116 60.090 61.300 -0.157 0.000 1.098 442 I CB 1.600 39.392 38.000 -0.348 0.000 1.279 442 I HN 0.532 nan 8.210 nan 0.000 0.437 443 K N 5.960 126.217 120.400 -0.238 0.000 2.379 443 K HA 0.333 4.654 4.320 0.001 0.000 0.284 443 K C -2.281 174.097 176.600 -0.371 0.000 1.044 443 K CA -1.396 54.648 56.287 -0.404 0.000 0.974 443 K CB 0.548 32.724 32.500 -0.539 0.000 0.962 443 K HN 0.483 nan 8.250 nan 0.000 0.474 444 P HA 0.111 nan 4.420 nan 0.000 0.274 444 P C -0.360 176.817 177.300 -0.205 0.000 1.231 444 P CA -0.405 62.543 63.100 -0.252 0.000 0.790 444 P CB 1.104 32.678 31.700 -0.211 0.000 0.951 445 G N 1.687 110.421 108.800 -0.109 0.000 2.437 445 G HA2 0.528 4.489 3.960 0.001 0.000 0.319 445 G HA3 0.528 4.489 3.960 0.001 0.000 0.319 445 G C -2.520 172.449 174.900 0.115 0.000 1.158 445 G CA -1.554 43.540 45.100 -0.010 0.000 0.899 445 G HN 0.363 nan 8.290 nan 0.000 0.502 446 P HA 0.264 nan 4.420 nan 0.000 0.273 446 P C -1.397 176.108 177.300 0.341 0.000 1.250 446 P CA 0.033 63.235 63.100 0.170 0.000 0.793 446 P CB 0.564 32.357 31.700 0.154 0.000 1.011 447 Y N -3.793 116.678 120.300 0.285 0.000 2.558 447 Y HA 0.632 5.183 4.550 0.002 0.000 0.333 447 Y C -3.142 172.654 175.900 -0.173 0.000 1.125 447 Y CA -3.194 54.912 58.100 0.009 0.000 1.039 447 Y CB 0.489 38.866 38.460 -0.138 0.000 1.331 447 Y HN 0.170 nan 8.280 nan 0.000 0.456 448 P HA 0.235 nan 4.420 nan 0.000 0.277 448 P C -1.142 176.095 177.300 -0.106 0.000 1.240 448 P CA 0.189 62.742 63.100 -0.912 0.000 0.798 448 P CB 1.176 31.916 31.700 -1.599 0.000 0.979 449 W N 0.670 121.759 121.300 -0.351 0.000 3.213 449 W HA 0.408 5.068 4.660 0.001 0.000 0.318 449 W C -1.118 175.325 176.519 -0.128 0.000 1.248 449 W CA -1.197 56.066 57.345 -0.136 0.000 1.187 449 W CB 0.431 29.889 29.460 -0.003 0.000 1.403 449 W HN 0.210 nan 8.180 nan 0.000 0.556 450 R N 2.898 123.349 120.500 -0.082 0.000 2.612 450 R HA 0.110 4.451 4.340 0.001 0.000 0.273 450 R C -0.127 175.963 176.300 -0.349 0.000 1.376 450 R CA 0.193 56.170 56.100 -0.205 0.000 1.171 450 R CB 0.115 30.373 30.300 -0.071 0.000 1.151 450 R HN 0.535 nan 8.270 nan 0.000 0.560 451 N N 1.040 119.341 118.700 -0.665 0.000 2.927 451 N HA 0.146 4.887 4.740 0.001 0.000 0.156 451 N C 0.506 175.771 175.510 -0.408 0.000 1.474 451 N CA 0.286 52.917 53.050 -0.699 0.000 1.124 451 N CB 0.194 37.834 38.487 -1.413 0.000 1.132 451 N HN 0.363 nan 8.380 nan 0.000 0.444 452 G N -0.310 108.236 108.800 -0.423 0.000 2.588 452 G HA2 0.323 4.284 3.960 0.001 0.000 0.281 452 G HA3 0.323 4.284 3.960 0.001 0.000 0.281 452 G C -1.813 172.952 174.900 -0.224 0.000 1.236 452 G CA -0.740 44.220 45.100 -0.234 0.000 0.969 452 G HN 0.334 nan 8.290 nan 0.000 0.504 453 P HA -0.018 nan 4.420 nan 0.000 0.222 453 P C 0.498 177.745 177.300 -0.088 0.000 1.147 453 P CA 1.031 64.070 63.100 -0.101 0.000 0.790 453 P CB 0.357 32.024 31.700 -0.055 0.000 0.780 454 N N -0.289 118.367 118.700 -0.074 0.000 2.664 454 N HA 0.077 4.818 4.740 0.001 0.000 0.287 454 N C -1.469 174.065 175.510 0.039 0.000 1.869 454 N CA -0.200 52.863 53.050 0.023 0.000 0.832 454 N CB -0.265 38.295 38.487 0.122 0.000 1.293 454 N HN -0.269 nan 8.380 nan 0.000 0.498 455 D N 0.365 120.652 120.400 -0.189 0.000 2.225 455 D HA 0.320 4.960 4.640 0.001 0.000 0.248 455 D C -0.648 175.585 176.300 -0.112 0.000 1.096 455 D CA 0.255 54.148 54.000 -0.178 0.000 0.863 455 D CB 0.626 41.081 40.800 -0.574 0.000 1.156 455 D HN 0.244 nan 8.370 nan 0.000 0.450 456 W N 2.319 123.703 121.300 0.141 0.000 2.619 456 W HA 0.325 4.986 4.660 0.001 0.000 0.327 456 W C 0.230 176.794 176.519 0.076 0.000 1.027 456 W CA -0.908 56.515 57.345 0.129 0.000 1.233 456 W CB 1.101 30.575 29.460 0.023 0.000 1.370 456 W HN -0.107 nan 8.180 nan 0.000 0.453 457 R N 3.285 123.800 120.500 0.025 0.000 2.438 457 R HA 0.311 4.652 4.340 0.001 0.000 0.287 457 R C -2.250 174.004 176.300 -0.076 0.000 1.077 457 R CA -2.379 53.561 56.100 -0.266 0.000 1.034 457 R CB -0.155 29.668 30.300 -0.796 0.000 0.993 457 R HN 0.122 nan 8.270 nan 0.000 0.459 458 P HA 0.064 nan 4.420 nan 0.000 0.272 458 P C -0.624 176.823 177.300 0.245 0.000 1.223 458 P CA -0.372 62.774 63.100 0.078 0.000 0.784 458 P CB 0.467 32.169 31.700 0.004 0.000 0.923 459 A N 3.012 125.954 122.820 0.204 0.000 2.565 459 A HA 0.284 4.605 4.320 0.001 0.000 0.237 459 A C 0.496 178.304 177.584 0.373 0.000 1.053 459 A CA 0.672 52.828 52.037 0.198 0.000 0.755 459 A CB -0.784 18.243 19.000 0.046 0.000 0.980 459 A HN 0.831 nan 8.150 nan 0.000 0.506 460 H N -0.570 118.574 119.070 0.124 0.000 3.014 460 H HA 0.643 5.200 4.556 0.001 0.000 0.337 460 H C -1.929 173.281 175.328 -0.197 0.000 1.320 460 H CA -1.198 54.751 56.048 -0.166 0.000 1.128 460 H CB 0.878 30.379 29.762 -0.435 0.000 1.862 460 H HN 0.463 nan 8.280 nan 0.000 0.536 461 I N 2.365 122.715 120.570 -0.367 0.000 2.466 461 I HA 0.190 4.361 4.170 0.001 0.000 0.289 461 I C -0.126 175.732 176.117 -0.432 0.000 1.026 461 I CA -0.644 60.455 61.300 -0.335 0.000 1.078 461 I CB 1.794 39.702 38.000 -0.152 0.000 1.249 461 I HN 0.440 nan 8.210 nan 0.000 0.429 462 H N 5.606 124.310 119.070 -0.609 0.000 2.582 462 H HA 0.375 4.932 4.556 0.002 0.000 0.345 462 H C -1.170 173.650 175.328 -0.846 0.000 1.104 462 H CA 0.337 55.846 56.048 -0.898 0.000 1.390 462 H CB 1.313 29.811 29.762 -2.108 0.000 1.461 462 H HN 0.284 nan 8.280 nan 0.000 0.551 463 F N -0.196 119.486 119.950 -0.447 0.000 2.551 463 F HA 0.434 4.962 4.527 0.002 0.000 0.316 463 F C 0.530 176.333 175.800 0.005 0.000 1.089 463 F CA -0.653 57.238 58.000 -0.180 0.000 0.915 463 F CB 2.413 41.380 39.000 -0.055 0.000 1.186 463 F HN 0.554 nan 8.300 nan 0.000 0.456 464 G N 3.253 112.194 108.800 0.235 0.000 2.666 464 G HA2 0.690 4.651 3.960 0.001 0.000 0.303 464 G HA3 0.690 4.651 3.960 0.001 0.000 0.303 464 G C -1.789 173.228 174.900 0.195 0.000 1.412 464 G CA -0.515 44.732 45.100 0.245 0.000 0.979 464 G HN 0.403 nan 8.290 nan 0.000 0.507 465 I N 1.799 122.471 120.570 0.170 0.000 2.466 465 I HA 0.264 4.435 4.170 0.001 0.000 0.289 465 I C 1.276 177.463 176.117 0.116 0.000 1.026 465 I CA -0.657 60.726 61.300 0.138 0.000 1.078 465 I CB 2.115 40.190 38.000 0.124 0.000 1.249 465 I HN 0.543 nan 8.210 nan 0.000 0.429 466 S N 4.046 119.824 115.700 0.130 0.000 2.345 466 S HA 0.328 4.798 4.470 0.001 0.000 0.219 466 S C 1.213 175.876 174.600 0.104 0.000 1.031 466 S CA 0.472 58.767 58.200 0.158 0.000 0.984 466 S CB -0.767 62.616 63.200 0.305 0.000 0.874 466 S HN 1.416 nan 8.310 nan 0.000 0.451 467 G N 1.964 110.826 108.800 0.103 0.000 2.750 467 G HA2 -0.152 3.809 3.960 0.001 0.000 0.228 467 G HA3 -0.152 3.809 3.960 0.001 0.000 0.228 467 G C -2.123 172.813 174.900 0.059 0.000 1.367 467 G CA -0.213 44.926 45.100 0.065 0.000 0.871 467 G HN 0.390 nan 8.290 nan 0.000 0.560 468 P HA 0.151 nan 4.420 nan 0.000 0.233 468 P C 0.811 178.116 177.300 0.008 0.000 1.167 468 P CA 1.804 64.950 63.100 0.075 0.000 0.770 468 P CB 0.119 31.942 31.700 0.206 0.000 0.837 469 S N -1.287 114.328 115.700 -0.141 0.000 2.656 469 S HA 0.371 4.842 4.470 0.001 0.000 0.273 469 S C 0.896 175.400 174.600 -0.161 0.000 1.168 469 S CA -0.745 57.351 58.200 -0.173 0.000 0.817 469 S CB 0.325 63.335 63.200 -0.315 0.000 1.146 469 S HN -0.023 nan 8.310 nan 0.000 0.475 470 I N -1.255 119.250 120.570 -0.108 0.000 2.756 470 I HA 0.225 4.396 4.170 0.001 0.000 0.262 470 I C 2.098 178.148 176.117 -0.112 0.000 1.225 470 I CA 1.089 62.349 61.300 -0.066 0.000 1.472 470 I CB -0.633 37.352 38.000 -0.025 0.000 1.094 470 I HN 0.659 nan 8.210 nan 0.000 0.454 471 A N 1.889 124.581 122.820 -0.213 0.000 1.968 471 A HA -0.127 4.194 4.320 0.001 0.000 0.217 471 A C 2.438 179.869 177.584 -0.256 0.000 1.169 471 A CA 2.065 53.956 52.037 -0.243 0.000 0.638 471 A CB -1.075 17.748 19.000 -0.294 0.000 0.812 471 A HN 0.634 nan 8.150 nan 0.000 0.446 472 T N -2.778 111.582 114.554 -0.324 0.000 3.057 472 T HA 0.123 4.474 4.350 0.001 0.000 0.254 472 T C 0.909 175.570 174.700 -0.065 0.000 1.094 472 T CA 0.507 62.489 62.100 -0.196 0.000 1.088 472 T CB -0.295 68.444 68.868 -0.215 0.000 0.934 472 T HN 0.257 nan 8.240 nan 0.000 0.497 473 K N 1.786 122.156 120.400 -0.050 0.000 2.524 473 K HA 0.318 4.638 4.320 0.001 0.000 0.279 473 K C -0.801 175.818 176.600 0.032 0.000 0.993 473 K CA -0.439 55.859 56.287 0.019 0.000 1.030 473 K CB -0.136 32.383 32.500 0.033 0.000 0.891 473 K HN 0.421 nan 8.250 nan 0.000 0.488 474 L N 4.823 126.088 121.223 0.070 0.000 2.466 474 L HA 0.585 4.925 4.340 0.001 0.000 0.258 474 L C -1.513 175.436 176.870 0.132 0.000 0.973 474 L CA -0.522 54.373 54.840 0.091 0.000 0.826 474 L CB 1.664 43.786 42.059 0.104 0.000 1.372 474 L HN 0.766 nan 8.230 nan 0.000 0.409 475 I N 3.074 123.727 120.570 0.138 0.000 2.465 475 I HA 0.657 4.827 4.170 0.001 0.000 0.291 475 I C -0.274 175.933 176.117 0.150 0.000 1.014 475 I CA -0.199 61.206 61.300 0.176 0.000 1.093 475 I CB 2.148 40.278 38.000 0.216 0.000 1.267 475 I HN 0.680 nan 8.210 nan 0.000 0.431 476 T N 4.287 118.925 114.554 0.141 0.000 2.645 476 T HA 0.474 4.825 4.350 0.001 0.000 0.300 476 T C -1.841 172.835 174.700 -0.041 0.000 1.210 476 T CA -0.466 61.680 62.100 0.077 0.000 1.034 476 T CB 1.867 70.805 68.868 0.117 0.000 1.537 476 T HN 0.603 nan 8.240 nan 0.000 0.492 477 Q N 0.884 120.567 119.800 -0.195 0.000 2.359 477 Q HA 0.610 4.951 4.340 0.001 0.000 0.274 477 Q C -1.403 174.115 176.000 -0.804 0.000 1.074 477 Q CA -0.727 54.760 55.803 -0.527 0.000 0.810 477 Q CB 3.050 31.356 28.738 -0.722 0.000 1.342 477 Q HN 0.631 nan 8.270 nan 0.000 0.427 478 L N 2.003 122.623 121.223 -1.004 0.000 2.309 478 L HA 0.569 4.909 4.340 0.001 0.000 0.282 478 L C -1.634 174.484 176.870 -1.253 0.000 1.036 478 L CA -0.487 53.570 54.840 -1.306 0.000 0.806 478 L CB 0.608 41.732 42.059 -1.558 0.000 1.220 478 L HN 0.616 nan 8.230 nan 0.000 0.429 479 Y N 3.070 123.013 120.300 -0.596 0.000 2.587 479 Y HA 0.534 5.085 4.550 0.002 0.000 0.337 479 Y C -0.719 174.803 175.900 -0.629 0.000 1.065 479 Y CA -0.676 57.163 58.100 -0.436 0.000 1.126 479 Y CB 1.454 39.793 38.460 -0.202 0.000 1.279 479 Y HN 0.348 nan 8.280 nan 0.000 0.489 480 F N 0.278 120.218 119.950 -0.017 0.000 2.436 480 F HA 0.269 4.796 4.527 0.001 0.000 0.340 480 F C 0.413 176.222 175.800 0.016 0.000 1.113 480 F CA -1.213 56.716 58.000 -0.119 0.000 1.022 480 F CB 1.193 40.020 39.000 -0.287 0.000 1.128 480 F HN 0.445 nan 8.300 nan 0.000 0.466 481 E N 2.068 122.414 120.200 0.244 0.000 2.694 481 E HA 0.196 4.547 4.350 0.001 0.000 0.250 481 E C 1.189 177.898 176.600 0.182 0.000 0.963 481 E CA 1.086 57.615 56.400 0.216 0.000 0.949 481 E CB 0.090 29.951 29.700 0.268 0.000 0.911 481 E HN 0.950 nan 8.360 nan 0.000 0.500 482 G N 4.083 112.949 108.800 0.111 0.000 2.179 482 G HA2 -0.298 3.663 3.960 0.001 0.000 0.260 482 G HA3 -0.298 3.663 3.960 0.001 0.000 0.260 482 G C 0.043 174.976 174.900 0.055 0.000 0.977 482 G CA 0.179 45.323 45.100 0.074 0.000 0.641 482 G HN 0.745 nan 8.290 nan 0.000 0.533 483 D N 1.228 121.670 120.400 0.069 0.000 2.434 483 D HA 0.266 4.907 4.640 0.001 0.000 0.252 483 D C 0.112 176.413 176.300 0.002 0.000 1.185 483 D CA -1.245 52.780 54.000 0.042 0.000 0.886 483 D CB 1.231 42.081 40.800 0.083 0.000 1.148 483 D HN 0.221 nan 8.370 nan 0.000 0.483 484 P HA -0.084 nan 4.420 nan 0.000 0.226 484 P C 1.661 178.935 177.300 -0.042 0.000 1.153 484 P CA 0.550 63.631 63.100 -0.030 0.000 0.777 484 P CB 0.336 32.014 31.700 -0.036 0.000 0.794 485 L N -1.075 120.123 121.223 -0.041 0.000 2.291 485 L HA -0.059 4.282 4.340 0.001 0.000 0.214 485 L C 2.587 179.410 176.870 -0.078 0.000 1.120 485 L CA 0.565 55.381 54.840 -0.041 0.000 0.799 485 L CB -0.682 41.369 42.059 -0.013 0.000 0.925 485 L HN -0.130 nan 8.230 nan 0.000 0.446 486 I N 0.703 121.208 120.570 -0.110 0.000 2.087 486 I HA -0.271 3.900 4.170 0.001 0.000 0.240 486 I C -0.314 175.689 176.117 -0.189 0.000 1.054 486 I CA 1.765 62.940 61.300 -0.208 0.000 1.311 486 I CB -1.595 36.278 38.000 -0.212 0.000 1.024 486 I HN 0.239 nan 8.210 nan 0.000 0.402 487 P HA -0.107 nan 4.420 nan 0.000 0.225 487 P C 1.505 178.759 177.300 -0.076 0.000 1.148 487 P CA 1.450 64.493 63.100 -0.096 0.000 0.779 487 P CB -0.057 31.604 31.700 -0.065 0.000 0.780 488 M N -2.406 117.156 119.600 -0.064 0.000 2.510 488 M HA 0.058 4.538 4.480 0.001 0.000 0.256 488 M C 0.921 177.211 176.300 -0.016 0.000 1.132 488 M CA 0.038 55.321 55.300 -0.029 0.000 1.105 488 M CB -0.361 32.236 32.600 -0.005 0.000 1.375 488 M HN -0.108 nan 8.290 nan 0.000 0.477 489 C N 3.470 122.739 119.300 -0.051 0.000 2.632 489 C HA 0.152 4.613 4.460 0.001 0.000 0.415 489 C C -1.116 173.854 174.990 -0.032 0.000 1.332 489 C CA -1.260 57.740 59.018 -0.030 0.000 1.874 489 C CB 0.433 28.085 27.740 -0.147 0.000 2.596 489 C HN 0.250 nan 8.230 nan 0.000 0.590 490 P HA 0.019 nan 4.420 nan 0.000 0.222 490 P C 1.331 178.626 177.300 -0.007 0.000 1.153 490 P CA 1.203 64.341 63.100 0.065 0.000 0.798 490 P CB 0.070 31.865 31.700 0.158 0.000 0.796 491 I N -1.315 119.173 120.570 -0.136 0.000 2.286 491 I HA -0.159 4.012 4.170 0.001 0.000 0.245 491 I C 2.154 178.153 176.117 -0.196 0.000 1.104 491 I CA 1.035 62.143 61.300 -0.320 0.000 1.397 491 I CB -0.618 37.041 38.000 -0.567 0.000 1.072 491 I HN -0.194 nan 8.210 nan 0.000 0.417 492 V N 1.245 121.023 119.914 -0.227 0.000 2.255 492 V HA -0.312 3.809 4.120 0.001 0.000 0.247 492 V C 2.192 178.192 176.094 -0.156 0.000 1.051 492 V CA 1.906 64.053 62.300 -0.255 0.000 1.018 492 V CB -0.708 30.857 31.823 -0.430 0.000 0.641 492 V HN 0.395 nan 8.190 nan 0.000 0.445 493 K N 1.035 121.361 120.400 -0.123 0.000 2.589 493 K HA -0.123 4.198 4.320 0.001 0.000 0.195 493 K C 2.060 178.636 176.600 -0.040 0.000 1.040 493 K CA 1.293 57.535 56.287 -0.075 0.000 0.950 493 K CB -0.349 32.122 32.500 -0.048 0.000 0.781 493 K HN 0.694 nan 8.250 nan 0.000 0.486 494 S N 0.688 116.370 115.700 -0.031 0.000 2.474 494 S HA -0.061 4.410 4.470 0.001 0.000 0.235 494 S C 0.902 175.496 174.600 -0.011 0.000 0.997 494 S CA 0.384 58.596 58.200 0.021 0.000 0.949 494 S CB -0.356 62.882 63.200 0.064 0.000 0.766 494 S HN 0.175 nan 8.310 nan 0.000 0.517 495 I N 2.061 122.595 120.570 -0.061 0.000 2.322 495 I HA 0.270 4.440 4.170 0.001 0.000 0.292 495 I C 1.491 177.536 176.117 -0.120 0.000 1.060 495 I CA -0.351 60.879 61.300 -0.117 0.000 1.309 495 I CB 1.099 38.991 38.000 -0.180 0.000 1.415 495 I HN 0.216 nan 8.210 nan 0.000 0.492 496 A N 5.691 128.450 122.820 -0.103 0.000 1.902 496 A HA -0.183 4.138 4.320 0.001 0.000 0.217 496 A C 1.121 178.643 177.584 -0.103 0.000 1.181 496 A CA 1.146 53.136 52.037 -0.077 0.000 0.623 496 A CB -0.399 18.580 19.000 -0.036 0.000 0.818 496 A HN 0.817 nan 8.150 nan 0.000 0.443 497 N N -0.461 118.134 118.700 -0.174 0.000 2.426 497 N HA 0.317 5.058 4.740 0.001 0.000 0.275 497 N C -2.227 173.151 175.510 -0.221 0.000 1.019 497 N CA -1.838 51.107 53.050 -0.176 0.000 0.941 497 N CB 1.587 39.953 38.487 -0.201 0.000 1.123 497 N HN -0.122 nan 8.380 nan 0.000 0.486 498 P HA -0.100 nan 4.420 nan 0.000 0.220 498 P C 0.199 177.435 177.300 -0.107 0.000 1.148 498 P CA 1.161 64.197 63.100 -0.106 0.000 0.803 498 P CB 0.283 31.949 31.700 -0.056 0.000 0.782 499 E N -0.347 119.799 120.200 -0.090 0.000 2.150 499 E HA -0.091 4.260 4.350 0.001 0.000 0.193 499 E C 2.122 178.647 176.600 -0.125 0.000 0.985 499 E CA 1.216 57.614 56.400 -0.004 0.000 0.814 499 E CB -0.646 29.160 29.700 0.176 0.000 0.752 499 E HN 0.155 nan 8.360 nan 0.000 0.466 500 A N 0.547 123.021 122.820 -0.578 0.000 1.930 500 A HA -0.117 4.204 4.320 0.001 0.000 0.217 500 A C 2.416 179.783 177.584 -0.362 0.000 1.175 500 A CA 0.968 52.447 52.037 -0.930 0.000 0.627 500 A CB -0.519 17.542 19.000 -1.564 0.000 0.815 500 A HN 0.133 nan 8.150 nan 0.000 0.443 501 V N 0.252 120.008 119.914 -0.263 0.000 2.407 501 V HA -0.270 3.851 4.120 0.001 0.000 0.248 501 V C 2.627 178.694 176.094 -0.045 0.000 1.055 501 V CA 1.964 64.182 62.300 -0.138 0.000 1.049 501 V CB -0.775 30.963 31.823 -0.142 0.000 0.662 501 V HN 0.550 nan 8.190 nan 0.000 0.455 502 Q N -0.284 119.497 119.800 -0.030 0.000 2.226 502 Q HA -0.226 4.114 4.340 0.001 0.000 0.204 502 Q C 2.237 178.277 176.000 0.067 0.000 0.975 502 Q CA 1.347 57.166 55.803 0.026 0.000 0.866 502 Q CB -0.327 28.430 28.738 0.031 0.000 0.915 502 Q HN 0.694 nan 8.270 nan 0.000 0.440 503 Q N -0.071 119.771 119.800 0.071 0.000 2.291 503 Q HA -0.032 4.308 4.340 0.001 0.000 0.205 503 Q C 1.632 177.723 176.000 0.152 0.000 0.970 503 Q CA 0.588 56.452 55.803 0.102 0.000 0.876 503 Q CB 0.142 28.965 28.738 0.141 0.000 0.935 503 Q HN 0.377 nan 8.270 nan 0.000 0.455 504 L N 0.239 121.561 121.223 0.165 0.000 2.592 504 L HA 0.201 4.542 4.340 0.001 0.000 0.227 504 L C 0.357 177.330 176.870 0.172 0.000 1.127 504 L CA -0.115 54.865 54.840 0.234 0.000 0.884 504 L CB 0.312 42.498 42.059 0.211 0.000 1.065 504 L HN 0.072 nan 8.230 nan 0.000 0.457 505 I N 0.842 121.510 120.570 0.163 0.000 2.312 505 I HA 0.295 4.466 4.170 0.001 0.000 0.290 505 I C 0.603 176.794 176.117 0.124 0.000 1.008 505 I CA -0.357 60.998 61.300 0.092 0.000 1.226 505 I CB 1.475 39.529 38.000 0.090 0.000 1.371 505 I HN -0.046 nan 8.210 nan 0.000 0.468 506 A N 7.757 130.581 122.820 0.007 0.000 2.409 506 A HA 0.424 4.745 4.320 0.001 0.000 0.262 506 A C -0.160 177.597 177.584 0.288 0.000 1.113 506 A CA -0.477 51.641 52.037 0.135 0.000 0.790 506 A CB 0.238 19.171 19.000 -0.111 0.000 1.046 506 A HN 0.538 nan 8.150 nan 0.000 0.496 507 K N 2.157 122.728 120.400 0.285 0.000 2.156 507 K HA 0.321 4.641 4.320 0.001 0.000 0.271 507 K C -0.403 176.267 176.600 0.116 0.000 0.995 507 K CA -0.824 55.596 56.287 0.222 0.000 0.890 507 K CB 1.657 34.227 32.500 0.117 0.000 1.073 507 K HN 0.623 nan 8.250 nan 0.000 0.454 508 L N 2.219 123.416 121.223 -0.043 0.000 2.540 508 L HA -0.036 4.305 4.340 0.001 0.000 0.276 508 L C -0.127 176.600 176.870 -0.239 0.000 1.212 508 L CA 0.920 55.477 54.840 -0.472 0.000 0.893 508 L CB 0.092 41.977 42.059 -0.289 0.000 1.138 508 L HN 0.522 nan 8.230 nan 0.000 0.491 509 D N 5.052 125.288 120.400 -0.273 0.000 2.404 509 D HA 0.173 4.814 4.640 0.001 0.000 0.267 509 D C 0.768 177.004 176.300 -0.106 0.000 1.194 509 D CA -0.396 53.532 54.000 -0.120 0.000 0.910 509 D CB 0.740 41.506 40.800 -0.057 0.000 1.090 509 D HN 0.512 nan 8.370 nan 0.000 0.511 510 M N 1.379 120.926 119.600 -0.087 0.000 2.213 510 M HA -0.107 4.374 4.480 0.001 0.000 0.263 510 M C 1.295 177.569 176.300 -0.042 0.000 1.062 510 M CA 0.842 56.103 55.300 -0.063 0.000 1.105 510 M CB -0.728 31.842 32.600 -0.050 0.000 1.385 510 M HN 0.364 nan 8.290 nan 0.000 0.417 511 N N 0.620 119.298 118.700 -0.036 0.000 2.223 511 N HA -0.157 4.584 4.740 0.001 0.000 0.185 511 N C 1.196 176.689 175.510 -0.027 0.000 1.016 511 N CA 1.107 54.140 53.050 -0.028 0.000 0.863 511 N CB -0.508 37.965 38.487 -0.025 0.000 0.983 511 N HN 0.374 nan 8.380 nan 0.000 0.429 512 N N 0.322 119.005 118.700 -0.028 0.000 2.280 512 N HA 0.152 4.893 4.740 0.001 0.000 0.192 512 N C -0.365 175.139 175.510 -0.010 0.000 1.109 512 N CA -0.175 52.863 53.050 -0.020 0.000 0.855 512 N CB 0.245 38.723 38.487 -0.015 0.000 0.974 512 N HN 0.167 nan 8.380 nan 0.000 0.482 513 A N 0.141 122.951 122.820 -0.016 0.000 2.351 513 A HA 0.369 4.690 4.320 0.001 0.000 0.257 513 A C -0.144 177.439 177.584 -0.001 0.000 1.087 513 A CA -0.328 51.705 52.037 -0.007 0.000 0.798 513 A CB 0.209 19.195 19.000 -0.022 0.000 1.033 513 A HN 0.226 nan 8.150 nan 0.000 0.488 514 N N 1.906 120.611 118.700 0.007 0.000 2.457 514 N HA 0.388 5.129 4.740 0.001 0.000 0.250 514 N C -2.847 172.665 175.510 0.004 0.000 0.982 514 N CA -1.450 51.604 53.050 0.007 0.000 0.941 514 N CB 0.996 39.492 38.487 0.015 0.000 1.120 514 N HN 0.287 nan 8.380 nan 0.000 0.505 515 P HA -0.002 nan 4.420 nan 0.000 0.265 515 P C 0.566 177.866 177.300 0.001 0.000 1.187 515 P CA 0.150 63.249 63.100 -0.002 0.000 0.766 515 P CB 0.405 32.103 31.700 -0.003 0.000 0.820 516 M N -0.898 118.702 119.600 -0.000 0.000 2.811 516 M HA -0.267 4.214 4.480 0.001 0.000 0.183 516 M C 0.296 176.598 176.300 0.003 0.000 0.618 516 M CA 1.458 56.759 55.300 0.001 0.000 0.633 516 M CB -2.153 30.447 32.600 0.000 0.000 2.305 516 M HN 0.507 nan 8.290 nan 0.000 0.472 517 D N -0.351 120.052 120.400 0.005 0.000 3.093 517 D HA 0.251 4.892 4.640 0.001 0.000 0.206 517 D C 0.135 176.443 176.300 0.013 0.000 1.512 517 D CA 1.529 55.534 54.000 0.009 0.000 1.420 517 D CB 0.714 41.521 40.800 0.012 0.000 1.166 517 D HN 0.577 nan 8.370 nan 0.000 0.285 518 C N 0.847 120.158 119.300 0.018 0.000 3.086 518 C HA 0.818 5.279 4.460 0.001 0.000 0.311 518 C C -0.001 175.007 174.990 0.029 0.000 1.260 518 C CA -1.225 57.811 59.018 0.029 0.000 1.426 518 C CB 0.391 28.157 27.740 0.044 0.000 1.826 518 C HN 0.355 nan 8.230 nan 0.000 0.474 519 L N 1.815 123.062 121.223 0.040 0.000 2.469 519 L HA 0.811 5.152 4.340 0.001 0.000 0.253 519 L C 0.659 177.561 176.870 0.053 0.000 1.143 519 L CA -0.123 54.730 54.840 0.021 0.000 0.804 519 L CB 1.138 43.206 42.059 0.015 0.000 1.214 519 L HN 1.086 nan 8.230 nan 0.000 0.476 520 A N 0.064 122.873 122.820 -0.019 0.000 2.515 520 A HA 0.725 5.046 4.320 0.001 0.000 0.298 520 A C -1.925 175.581 177.584 -0.131 0.000 1.059 520 A CA -0.347 51.711 52.037 0.035 0.000 0.698 520 A CB 1.182 20.202 19.000 0.034 0.000 1.289 520 A HN 0.474 nan 8.150 nan 0.000 0.404 521 Y N 0.075 120.465 120.300 0.149 0.000 2.446 521 Y HA 0.705 5.255 4.550 0.001 0.000 0.345 521 Y C 0.292 176.280 175.900 0.147 0.000 0.984 521 Y CA -0.450 57.748 58.100 0.163 0.000 1.058 521 Y CB 2.224 40.822 38.460 0.229 0.000 1.220 521 Y HN 0.789 nan 8.280 nan 0.000 0.455 522 R N 2.667 123.319 120.500 0.253 0.000 2.393 522 R HA 0.593 4.934 4.340 0.001 0.000 0.310 522 R C -2.267 174.196 176.300 0.272 0.000 0.968 522 R CA -0.573 55.643 56.100 0.193 0.000 0.867 522 R CB 0.549 30.912 30.300 0.104 0.000 1.124 522 R HN 0.549 nan 8.270 nan 0.000 0.450 523 F N 4.166 124.154 119.950 0.063 0.000 2.745 523 F HA 0.409 4.937 4.527 0.001 0.000 0.343 523 F C -1.439 174.396 175.800 0.058 0.000 1.196 523 F CA -0.898 57.111 58.000 0.016 0.000 1.021 523 F CB 1.284 40.241 39.000 -0.072 0.000 1.297 523 F HN 0.555 nan 8.300 nan 0.000 0.486 524 D N 6.007 126.166 120.400 -0.400 0.000 2.229 524 D HA 0.576 5.217 4.640 0.001 0.000 0.249 524 D C -0.344 175.597 176.300 -0.597 0.000 1.027 524 D CA 0.076 53.873 54.000 -0.338 0.000 0.923 524 D CB 2.429 43.120 40.800 -0.181 0.000 1.174 524 D HN 0.433 nan 8.370 nan 0.000 0.443 525 I N 0.617 120.967 120.570 -0.367 0.000 2.545 525 I HA 0.275 4.446 4.170 0.001 0.000 0.292 525 I C -0.692 175.337 176.117 -0.147 0.000 1.040 525 I CA -1.017 60.090 61.300 -0.321 0.000 1.068 525 I CB 2.347 40.196 38.000 -0.253 0.000 1.251 525 I HN -0.102 nan 8.210 nan 0.000 0.424 526 V N 6.594 126.447 119.914 -0.103 0.000 2.357 526 V HA 0.446 4.566 4.120 0.001 0.000 0.284 526 V C 0.125 176.217 176.094 -0.003 0.000 1.018 526 V CA -0.496 61.773 62.300 -0.051 0.000 0.841 526 V CB 1.373 33.160 31.823 -0.060 0.000 0.991 526 V HN 0.473 nan 8.190 nan 0.000 0.437 527 L N 3.838 125.070 121.223 0.016 0.000 2.387 527 L HA 0.605 4.945 4.340 0.001 0.000 0.266 527 L C 0.725 177.632 176.870 0.062 0.000 1.059 527 L CA -1.022 53.847 54.840 0.048 0.000 0.801 527 L CB 0.922 43.014 42.059 0.056 0.000 1.223 527 L HN 0.517 nan 8.230 nan 0.000 0.456 528 R N 0.490 121.041 120.500 0.086 0.000 2.537 528 R HA 0.070 4.410 4.340 0.001 0.000 0.281 528 R C 0.323 176.748 176.300 0.210 0.000 0.988 528 R CA 0.002 56.177 56.100 0.125 0.000 1.077 528 R CB 0.042 30.432 30.300 0.150 0.000 0.932 528 R HN 0.813 nan 8.270 nan 0.000 0.409 529 G N 2.166 111.031 108.800 0.107 0.000 2.340 529 G HA2 -0.045 3.916 3.960 0.001 0.000 0.245 529 G HA3 -0.045 3.916 3.960 0.001 0.000 0.245 529 G C -0.535 174.601 174.900 0.393 0.000 1.294 529 G CA -0.318 44.885 45.100 0.170 0.000 0.896 529 G HN 0.564 nan 8.290 nan 0.000 0.522 530 Q N 0.917 120.933 119.800 0.361 0.000 2.256 530 Q HA 0.570 4.911 4.340 0.001 0.000 0.257 530 Q C 0.184 176.098 176.000 -0.144 0.000 0.936 530 Q CA -0.864 54.899 55.803 -0.067 0.000 0.903 530 Q CB 1.035 29.713 28.738 -0.099 0.000 1.263 530 Q HN 0.779 nan 8.270 nan 0.000 0.440 531 R N -0.085 120.242 120.500 -0.289 0.000 2.774 531 R HA 0.733 5.073 4.340 0.001 0.000 0.272 531 R C -1.233 174.890 176.300 -0.296 0.000 1.000 531 R CA -0.842 55.079 56.100 -0.298 0.000 0.906 531 R CB 0.722 30.883 30.300 -0.232 0.000 1.227 531 R HN 0.413 nan 8.270 nan 0.000 0.468 532 K N 0.413 120.668 120.400 -0.243 0.000 2.107 532 K HA 0.327 4.648 4.320 0.001 0.000 0.251 532 K C 0.256 176.706 176.600 -0.250 0.000 1.012 532 K CA -0.003 56.160 56.287 -0.206 0.000 0.920 532 K CB 0.258 32.670 32.500 -0.148 0.000 1.033 532 K HN 0.797 nan 8.250 nan 0.000 0.478 533 T N -0.559 113.870 114.554 -0.208 0.000 2.899 533 T HA 0.525 4.876 4.350 0.001 0.000 0.295 533 T C -0.041 174.555 174.700 -0.174 0.000 1.033 533 T CA 0.026 61.993 62.100 -0.222 0.000 1.084 533 T CB 0.191 68.982 68.868 -0.128 0.000 0.979 533 T HN 1.086 nan 8.240 nan 0.000 0.532 534 H N -1.003 118.036 119.070 -0.051 0.000 3.038 534 H HA 0.458 5.014 4.556 0.001 0.000 0.362 534 H C -0.328 175.021 175.328 0.035 0.000 1.167 534 H CA -2.446 53.526 56.048 -0.128 0.000 1.197 534 H CB -0.196 29.534 29.762 -0.054 0.000 1.840 534 H HN 0.570 nan 8.280 nan 0.000 0.540 535 F N -0.837 119.208 119.950 0.158 0.000 3.099 535 F HA -0.293 4.234 4.527 0.001 0.000 0.276 535 F C 0.752 176.596 175.800 0.074 0.000 0.914 535 F CA 1.355 59.406 58.000 0.086 0.000 0.948 535 F CB -1.584 37.451 39.000 0.058 0.000 0.983 535 F HN 0.703 nan 8.300 nan 0.000 0.638 536 E N 0.000 120.295 120.200 0.158 0.000 2.725 536 E HA 0.000 4.351 4.350 0.001 0.000 0.291 536 E CA 0.000 56.461 56.400 0.101 0.000 0.976 536 E CB 0.000 29.724 29.700 0.041 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440