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 3pcl_1_N 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 0.000 177.301 177.300 0.001 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 -0.002 0.000 0.726 302 A N -0.419 122.401 122.820 0.000 0.000 2.429 302 A HA 0.566 4.887 4.320 0.002 0.000 0.242 302 A C 0.328 177.919 177.584 0.011 0.000 1.088 302 A CA 1.060 53.101 52.037 0.006 0.000 0.784 302 A CB -0.430 18.573 19.000 0.005 0.000 1.038 302 A HN 1.022 nan 8.150 nan 0.000 0.501 303 Q N -0.077 119.733 119.800 0.017 0.000 2.379 303 Q HA 0.511 4.853 4.340 0.002 0.000 0.278 303 Q C -1.069 174.946 176.000 0.026 0.000 1.068 303 Q CA -0.241 55.572 55.803 0.016 0.000 0.816 303 Q CB 1.244 29.987 28.738 0.007 0.000 1.387 303 Q HN 0.879 nan 8.270 nan 0.000 0.413 304 D N 0.586 120.999 120.400 0.022 0.000 2.470 304 D HA 0.170 4.811 4.640 0.002 0.000 0.226 304 D C 0.448 176.752 176.300 0.006 0.000 1.196 304 D CA 0.448 54.465 54.000 0.027 0.000 0.979 304 D CB 0.276 41.091 40.800 0.025 0.000 1.059 304 D HN 0.626 nan 8.370 nan 0.000 0.515 305 N N 0.446 119.147 118.700 0.002 0.000 2.445 305 N HA 0.057 4.799 4.740 0.002 0.000 0.204 305 N C -0.024 175.441 175.510 -0.075 0.000 1.098 305 N CA -0.198 52.831 53.050 -0.034 0.000 0.859 305 N CB 0.379 38.847 38.487 -0.031 0.000 1.249 305 N HN 0.022 nan 8.380 nan 0.000 0.462 306 S N -0.006 115.648 115.700 -0.077 0.000 2.713 306 S HA 0.589 5.061 4.470 0.002 0.000 0.283 306 S C -0.442 174.047 174.600 -0.184 0.000 1.161 306 S CA -0.729 57.338 58.200 -0.221 0.000 0.999 306 S CB 1.324 64.290 63.200 -0.389 0.000 1.039 306 S HN 0.110 nan 8.310 nan 0.000 0.548 307 R N 0.354 120.655 120.500 -0.333 0.000 2.686 307 R HA 0.544 4.885 4.340 0.002 0.000 0.283 307 R C -1.781 174.289 176.300 -0.383 0.000 0.978 307 R CA -0.507 55.487 56.100 -0.176 0.000 0.897 307 R CB 1.072 31.293 30.300 -0.132 0.000 1.192 307 R HN 0.527 nan 8.270 nan 0.000 0.457 308 F N 0.346 120.312 119.950 0.028 0.000 2.508 308 F HA 0.360 4.888 4.527 0.002 0.000 0.325 308 F C 0.588 176.415 175.800 0.044 0.000 1.090 308 F CA -1.055 56.973 58.000 0.047 0.000 0.945 308 F CB 1.546 40.570 39.000 0.040 0.000 1.156 308 F HN 0.014 nan 8.300 nan 0.000 0.463 309 V N 4.900 124.921 119.914 0.178 0.000 2.617 309 V HA -0.091 4.031 4.120 0.002 0.000 0.304 309 V C 0.611 176.765 176.094 0.099 0.000 1.040 309 V CA -0.257 62.099 62.300 0.093 0.000 1.149 309 V CB -0.455 31.369 31.823 0.003 0.000 0.914 309 V HN 0.335 nan 8.190 nan 0.000 0.487 310 I N 5.417 126.032 120.570 0.075 0.000 2.845 310 I HA 0.031 4.202 4.170 0.002 0.000 0.296 310 I C 1.184 177.342 176.117 0.069 0.000 1.216 310 I CA 0.445 61.788 61.300 0.072 0.000 1.438 310 I CB -0.425 37.609 38.000 0.058 0.000 1.342 310 I HN 0.644 nan 8.210 nan 0.000 0.577 311 R N 3.451 124.002 120.500 0.085 0.000 2.643 311 R HA 0.026 4.368 4.340 0.002 0.000 0.270 311 R C -0.062 176.318 176.300 0.133 0.000 1.061 311 R CA -0.339 55.836 56.100 0.125 0.000 1.107 311 R CB 0.382 30.757 30.300 0.126 0.000 0.999 311 R HN 0.468 nan 8.270 nan 0.000 0.460 312 D N 2.016 122.526 120.400 0.185 0.000 2.485 312 D HA 0.086 4.727 4.640 0.002 0.000 0.221 312 D C 0.374 176.852 176.300 0.296 0.000 1.112 312 D CA -0.224 53.877 54.000 0.170 0.000 0.911 312 D CB 0.499 41.342 40.800 0.071 0.000 1.019 312 D HN 0.323 nan 8.370 nan 0.000 0.516 313 R N 1.994 122.629 120.500 0.224 0.000 2.339 313 R HA 0.077 4.418 4.340 0.002 0.000 0.199 313 R C 1.031 177.443 176.300 0.188 0.000 1.018 313 R CA 0.285 56.514 56.100 0.214 0.000 1.036 313 R CB 0.271 30.651 30.300 0.132 0.000 0.899 313 R HN 0.300 nan 8.270 nan 0.000 0.473 314 N N -0.781 118.033 118.700 0.190 0.000 2.322 314 N HA -0.080 4.662 4.740 0.002 0.000 0.181 314 N C 0.771 176.397 175.510 0.193 0.000 1.088 314 N CA 0.372 53.517 53.050 0.158 0.000 0.885 314 N CB 0.261 38.822 38.487 0.123 0.000 1.013 314 N HN 0.387 nan 8.380 nan 0.000 0.472 315 W N 1.709 123.010 121.300 0.002 0.000 2.526 315 W HA 0.031 4.691 4.660 0.000 0.000 0.294 315 W C 0.472 176.929 176.519 -0.104 0.000 1.181 315 W CA 0.634 57.934 57.345 -0.076 0.000 1.373 315 W CB -0.156 29.213 29.460 -0.151 0.000 1.112 315 W HN -0.024 nan 8.180 nan 0.000 0.545 316 H N 1.559 120.741 119.070 0.187 0.000 2.679 316 H HA 0.084 4.641 4.556 0.003 0.000 0.369 316 H C -1.779 173.558 175.328 0.015 0.000 1.178 316 H CA -0.735 55.356 56.048 0.072 0.000 1.419 316 H CB -0.038 29.794 29.762 0.117 0.000 1.458 316 H HN -0.131 nan 8.280 nan 0.000 0.605 317 P HA -0.006 nan 4.420 nan 0.000 0.268 317 P C 0.153 177.517 177.300 0.108 0.000 1.205 317 P CA -0.182 62.968 63.100 0.083 0.000 0.771 317 P CB 1.009 32.760 31.700 0.084 0.000 0.858 318 K N 1.715 122.165 120.400 0.083 0.000 2.132 318 K HA 0.262 4.583 4.320 0.002 0.000 0.240 318 K C 1.576 178.223 176.600 0.078 0.000 1.036 318 K CA -0.237 56.097 56.287 0.078 0.000 0.888 318 K CB 0.153 32.690 32.500 0.062 0.000 1.071 318 K HN 0.432 nan 8.250 nan 0.000 0.502 319 A N 0.921 123.778 122.820 0.062 0.000 1.841 319 A HA -0.102 4.220 4.320 0.002 0.000 0.214 319 A C 0.783 178.394 177.584 0.044 0.000 1.195 319 A CA 1.028 53.095 52.037 0.050 0.000 0.611 319 A CB -0.298 18.722 19.000 0.033 0.000 0.835 319 A HN 0.424 nan 8.150 nan 0.000 0.443 320 L N 1.990 123.235 121.223 0.037 0.000 2.268 320 L HA 0.440 4.782 4.340 0.002 0.000 0.289 320 L C -0.133 176.765 176.870 0.047 0.000 1.064 320 L CA 0.765 55.621 54.840 0.028 0.000 0.824 320 L CB 0.619 42.688 42.059 0.017 0.000 1.202 320 L HN 0.286 nan 8.230 nan 0.000 0.433 321 T N 2.705 117.298 114.554 0.065 0.000 3.226 321 T HA 0.400 4.751 4.350 0.002 0.000 0.378 321 T C -1.958 172.804 174.700 0.104 0.000 1.380 321 T CA -1.487 60.672 62.100 0.098 0.000 1.396 321 T CB 0.912 69.870 68.868 0.149 0.000 1.044 321 T HN 0.353 nan 8.240 nan 0.000 0.586 322 P HA -0.205 nan 4.420 nan 0.000 0.219 322 P C 1.249 178.588 177.300 0.065 0.000 1.158 322 P CA 1.363 64.489 63.100 0.043 0.000 0.895 322 P CB 0.098 31.813 31.700 0.025 0.000 0.792 323 D N -2.666 117.786 120.400 0.086 0.000 2.228 323 D HA -0.176 4.466 4.640 0.002 0.000 0.203 323 D C 0.683 177.088 176.300 0.175 0.000 0.988 323 D CA 0.996 55.053 54.000 0.095 0.000 0.864 323 D CB -0.581 40.266 40.800 0.079 0.000 0.928 323 D HN 0.247 nan 8.370 nan 0.000 0.469 324 Y N 2.426 122.766 120.300 0.067 0.000 2.802 324 Y HA 0.163 4.715 4.550 0.002 0.000 0.330 324 Y C 1.079 177.030 175.900 0.084 0.000 1.193 324 Y CA -1.133 57.047 58.100 0.133 0.000 1.427 324 Y CB -0.450 38.102 38.460 0.153 0.000 1.357 324 Y HN -0.233 nan 8.280 nan 0.000 0.501 325 K N 1.213 121.675 120.400 0.103 0.000 2.052 325 K HA -0.241 4.080 4.320 0.002 0.000 0.215 325 K C 1.736 178.253 176.600 -0.138 0.000 1.053 325 K CA 2.381 58.648 56.287 -0.033 0.000 0.934 325 K CB -0.213 32.266 32.500 -0.034 0.000 0.717 325 K HN 0.496 nan 8.250 nan 0.000 0.450 326 T N 0.960 115.379 114.554 -0.225 0.000 2.778 326 T HA -0.169 4.183 4.350 0.002 0.000 0.269 326 T C 2.038 176.523 174.700 -0.358 0.000 1.050 326 T CA 1.756 63.688 62.100 -0.280 0.000 1.137 326 T CB -0.324 68.405 68.868 -0.231 0.000 0.860 326 T HN 0.484 nan 8.240 nan 0.000 0.468 327 S N 0.845 116.229 115.700 -0.527 0.000 2.442 327 S HA -0.050 4.421 4.470 0.002 0.000 0.236 327 S C 1.951 176.467 174.600 -0.140 0.000 1.007 327 S CA 0.631 58.644 58.200 -0.311 0.000 0.965 327 S CB -0.730 62.328 63.200 -0.236 0.000 0.773 327 S HN 0.530 nan 8.310 nan 0.000 0.504 328 I N 2.201 122.701 120.570 -0.117 0.000 2.091 328 I HA -0.206 3.966 4.170 0.002 0.000 0.239 328 I C 2.943 179.029 176.117 -0.051 0.000 1.061 328 I CA 1.710 62.973 61.300 -0.063 0.000 1.317 328 I CB -0.534 37.437 38.000 -0.048 0.000 1.031 328 I HN 0.480 nan 8.210 nan 0.000 0.401 329 A N -0.127 122.657 122.820 -0.059 0.000 2.218 329 A HA 0.073 4.394 4.320 0.002 0.000 0.209 329 A C 1.768 179.325 177.584 -0.044 0.000 1.168 329 A CA 0.380 52.391 52.037 -0.043 0.000 0.804 329 A CB -0.226 18.751 19.000 -0.039 0.000 0.834 329 A HN 0.340 nan 8.150 nan 0.000 0.482 330 R N 0.640 121.104 120.500 -0.061 0.000 2.696 330 R HA 0.183 4.524 4.340 0.002 0.000 0.355 330 R C -0.676 175.604 176.300 -0.035 0.000 1.138 330 R CA 0.371 56.441 56.100 -0.049 0.000 1.059 330 R CB 0.294 30.556 30.300 -0.064 0.000 1.380 330 R HN 0.469 nan 8.270 nan 0.000 0.578 331 S N 0.182 115.867 115.700 -0.026 0.000 2.538 331 S HA 0.557 5.028 4.470 0.002 0.000 0.288 331 S C -2.497 172.100 174.600 -0.005 0.000 1.108 331 S CA -1.638 56.556 58.200 -0.011 0.000 0.971 331 S CB 2.222 65.417 63.200 -0.008 0.000 1.041 331 S HN -0.067 nan 8.310 nan 0.000 0.483 332 P HA 0.357 nan 4.420 nan 0.000 0.269 332 P C 0.059 177.362 177.300 0.005 0.000 1.215 332 P CA -0.532 62.570 63.100 0.003 0.000 0.780 332 P CB 0.639 32.343 31.700 0.007 0.000 0.898 333 R N -0.234 120.269 120.500 0.004 0.000 2.279 333 R HA 0.139 4.480 4.340 0.002 0.000 0.195 333 R C 0.639 176.944 176.300 0.008 0.000 0.905 333 R CA 0.398 56.501 56.100 0.005 0.000 1.044 333 R CB 0.105 30.406 30.300 0.003 0.000 1.056 333 R HN 0.558 nan 8.270 nan 0.000 0.535 334 Q N 0.581 120.386 119.800 0.008 0.000 2.299 334 Q HA 0.394 4.736 4.340 0.002 0.000 0.246 334 Q C -0.310 175.697 176.000 0.012 0.000 0.935 334 Q CA -0.269 55.539 55.803 0.009 0.000 0.887 334 Q CB 1.314 30.056 28.738 0.008 0.000 1.223 334 Q HN 0.078 nan 8.270 nan 0.000 0.439 335 A N 2.578 125.407 122.820 0.014 0.000 2.445 335 A HA 0.252 4.573 4.320 0.002 0.000 0.242 335 A C 0.128 177.722 177.584 0.016 0.000 1.075 335 A CA -0.379 51.668 52.037 0.017 0.000 0.777 335 A CB 0.070 19.080 19.000 0.017 0.000 1.013 335 A HN 0.710 nan 8.150 nan 0.000 0.493 336 L N 1.918 123.152 121.223 0.019 0.000 2.485 336 L HA 0.105 4.446 4.340 0.002 0.000 0.275 336 L C -0.147 176.734 176.870 0.018 0.000 1.207 336 L CA -0.220 54.630 54.840 0.017 0.000 0.855 336 L CB 0.522 42.593 42.059 0.020 0.000 1.114 336 L HN 0.419 nan 8.230 nan 0.000 0.485 337 V N 2.818 122.742 119.914 0.016 0.000 2.364 337 V HA 0.118 4.240 4.120 0.002 0.000 0.272 337 V C 0.426 176.531 176.094 0.019 0.000 1.036 337 V CA -0.273 62.036 62.300 0.017 0.000 0.880 337 V CB 1.344 33.175 31.823 0.014 0.000 0.991 337 V HN 0.773 nan 8.190 nan 0.000 0.460 338 S N 6.579 122.292 115.700 0.022 0.000 2.528 338 S HA 0.580 5.052 4.470 0.002 0.000 0.277 338 S C -0.097 174.517 174.600 0.024 0.000 1.297 338 S CA -0.249 57.965 58.200 0.025 0.000 1.052 338 S CB 0.230 63.447 63.200 0.028 0.000 0.917 338 S HN 0.674 nan 8.310 nan 0.000 0.492 339 I N 0.862 121.448 120.570 0.026 0.000 2.828 339 I HA 0.693 4.864 4.170 0.002 0.000 0.302 339 I C -2.557 173.580 176.117 0.033 0.000 1.101 339 I CA -2.695 58.621 61.300 0.027 0.000 1.031 339 I CB 1.534 39.548 38.000 0.023 0.000 1.231 339 I HN 0.328 nan 8.210 nan 0.000 0.427 340 P HA 0.228 nan 4.420 nan 0.000 0.271 340 P C -1.132 176.194 177.300 0.043 0.000 1.218 340 P CA -0.161 62.963 63.100 0.039 0.000 0.780 340 P CB 0.683 32.404 31.700 0.035 0.000 0.901 341 Q N 0.679 120.512 119.800 0.055 0.000 2.313 341 Q HA 0.367 4.709 4.340 0.002 0.000 0.266 341 Q C 0.409 176.443 176.000 0.057 0.000 0.989 341 Q CA 0.050 55.894 55.803 0.068 0.000 0.890 341 Q CB 0.661 29.462 28.738 0.105 0.000 1.200 341 Q HN 0.641 nan 8.270 nan 0.000 0.396 342 S N 1.205 116.937 115.700 0.053 0.000 2.740 342 S HA 0.381 4.852 4.470 0.002 0.000 0.300 342 S C 0.688 175.317 174.600 0.048 0.000 1.147 342 S CA -0.908 57.317 58.200 0.042 0.000 0.871 342 S CB 0.532 63.751 63.200 0.031 0.000 1.173 342 S HN 0.759 nan 8.310 nan 0.000 0.510 343 I N 1.328 121.920 120.570 0.037 0.000 2.248 343 I HA -0.213 3.959 4.170 0.002 0.000 0.248 343 I C 2.135 178.271 176.117 0.031 0.000 1.107 343 I CA 1.836 63.157 61.300 0.036 0.000 1.373 343 I CB -0.382 37.632 38.000 0.024 0.000 1.055 343 I HN 0.755 nan 8.210 nan 0.000 0.418 344 S N 0.449 116.163 115.700 0.024 0.000 2.370 344 S HA -0.222 4.250 4.470 0.002 0.000 0.226 344 S C 1.704 176.310 174.600 0.011 0.000 1.033 344 S CA 1.862 60.071 58.200 0.015 0.000 1.011 344 S CB -0.245 62.962 63.200 0.013 0.000 0.852 344 S HN 0.530 nan 8.310 nan 0.000 0.457 345 E N 0.312 120.523 120.200 0.019 0.000 2.250 345 E HA 0.009 4.361 4.350 0.002 0.000 0.192 345 E C 2.134 178.734 176.600 -0.001 0.000 0.986 345 E CA 1.104 57.507 56.400 0.005 0.000 0.849 345 E CB -0.240 29.472 29.700 0.021 0.000 0.797 345 E HN 0.647 nan 8.360 nan 0.000 0.482 346 T N -1.873 112.723 114.554 0.070 0.000 3.107 346 T HA 0.075 4.426 4.350 0.002 0.000 0.249 346 T C 0.817 175.605 174.700 0.145 0.000 1.096 346 T CA 0.294 62.504 62.100 0.183 0.000 1.012 346 T CB -0.355 68.678 68.868 0.276 0.000 0.977 346 T HN 0.124 nan 8.240 nan 0.000 0.527 347 T N -1.999 112.585 114.554 0.050 0.000 2.940 347 T HA 0.814 5.165 4.350 0.002 0.000 0.288 347 T C 0.002 174.693 174.700 -0.016 0.000 1.045 347 T CA -0.482 61.636 62.100 0.031 0.000 1.018 347 T CB 1.930 70.812 68.868 0.024 0.000 1.151 347 T HN 0.540 nan 8.240 nan 0.000 0.529 348 G N 0.314 109.102 108.800 -0.020 0.000 2.506 348 G HA2 0.629 4.591 3.960 0.002 0.000 0.292 348 G HA3 0.629 4.591 3.960 0.002 0.000 0.292 348 G C -3.174 171.682 174.900 -0.073 0.000 1.425 348 G CA -1.092 43.989 45.100 -0.032 0.000 0.788 348 G HN 0.792 nan 8.290 nan 0.000 0.490 349 P HA 0.260 nan 4.420 nan 0.000 0.275 349 P C -1.035 175.980 177.300 -0.476 0.000 1.228 349 P CA -0.500 62.385 63.100 -0.357 0.000 0.786 349 P CB 1.209 32.607 31.700 -0.504 0.000 0.927 350 N N 1.917 120.307 118.700 -0.517 0.000 2.417 350 N HA 0.172 4.913 4.740 0.002 0.000 0.274 350 N C -0.596 174.597 175.510 -0.529 0.000 0.987 350 N CA -0.436 52.397 53.050 -0.361 0.000 0.912 350 N CB 0.508 38.894 38.487 -0.168 0.000 1.177 350 N HN 0.141 nan 8.380 nan 0.000 0.490 351 F N 1.552 121.526 119.950 0.041 0.000 2.660 351 F HA 0.219 4.748 4.527 0.002 0.000 0.302 351 F C 2.140 177.991 175.800 0.085 0.000 1.103 351 F CA -0.294 57.748 58.000 0.070 0.000 1.340 351 F CB 0.141 39.225 39.000 0.140 0.000 1.048 351 F HN 0.429 nan 8.300 nan 0.000 0.551 352 S N -0.351 115.371 115.700 0.037 0.000 2.372 352 S HA -0.287 4.184 4.470 0.002 0.000 0.227 352 S C 1.463 176.010 174.600 -0.088 0.000 1.044 352 S CA 1.922 60.070 58.200 -0.088 0.000 1.050 352 S CB -0.569 62.413 63.200 -0.364 0.000 0.901 352 S HN 0.581 nan 8.310 nan 0.000 0.447 353 H N -0.334 118.802 119.070 0.109 0.000 2.547 353 H HA 0.319 4.876 4.556 0.002 0.000 0.266 353 H C 0.237 175.592 175.328 0.045 0.000 0.988 353 H CA -0.531 55.560 56.048 0.072 0.000 1.147 353 H CB -0.014 29.763 29.762 0.026 0.000 1.365 353 H HN 0.176 nan 8.280 nan 0.000 0.589 354 L N 1.389 122.676 121.223 0.106 0.000 2.426 354 L HA 0.203 4.545 4.340 0.002 0.000 0.271 354 L C 0.906 177.631 176.870 -0.242 0.000 1.169 354 L CA -0.038 54.730 54.840 -0.119 0.000 0.836 354 L CB 0.691 42.617 42.059 -0.222 0.000 1.112 354 L HN 0.132 nan 8.230 nan 0.000 0.465 355 G N 4.848 113.528 108.800 -0.199 0.000 2.444 355 G HA2 0.300 4.262 3.960 0.002 0.000 0.303 355 G HA3 0.300 4.262 3.960 0.002 0.000 0.303 355 G C -0.692 174.107 174.900 -0.169 0.000 1.032 355 G CA -0.377 44.663 45.100 -0.099 0.000 1.137 355 G HN 0.419 nan 8.290 nan 0.000 0.430 356 F N 1.785 121.769 119.950 0.055 0.000 2.410 356 F HA 0.459 4.988 4.527 0.002 0.000 0.348 356 F C 1.294 177.120 175.800 0.043 0.000 1.106 356 F CA -0.346 57.687 58.000 0.054 0.000 1.163 356 F CB 1.522 40.556 39.000 0.057 0.000 1.129 356 F HN 0.498 nan 8.300 nan 0.000 0.516 357 G N 1.057 109.990 108.800 0.222 0.000 2.569 357 G HA2 0.365 4.327 3.960 0.002 0.000 0.249 357 G HA3 0.365 4.327 3.960 0.002 0.000 0.249 357 G C 0.820 175.803 174.900 0.138 0.000 1.216 357 G CA -0.143 45.032 45.100 0.125 0.000 0.845 357 G HN 0.932 nan 8.290 nan 0.000 0.568 358 A N 0.551 123.374 122.820 0.006 0.000 1.978 358 A HA -0.101 4.220 4.320 0.002 0.000 0.220 358 A C 1.566 179.176 177.584 0.044 0.000 1.170 358 A CA 1.470 53.461 52.037 -0.078 0.000 0.636 358 A CB -0.315 18.479 19.000 -0.343 0.000 0.810 358 A HN 0.641 nan 8.150 nan 0.000 0.448 359 H N -1.043 118.136 119.070 0.181 0.000 2.486 359 H HA 0.169 4.726 4.556 0.002 0.000 0.284 359 H C 0.344 175.767 175.328 0.159 0.000 1.103 359 H CA -0.265 55.864 56.048 0.134 0.000 1.089 359 H CB -0.021 29.780 29.762 0.065 0.000 1.603 359 H HN 0.399 nan 8.280 nan 0.000 0.557 360 D N 0.280 120.906 120.400 0.378 0.000 2.149 360 D HA -0.160 4.482 4.640 0.002 0.000 0.198 360 D C 1.776 178.305 176.300 0.382 0.000 0.990 360 D CA 1.451 55.663 54.000 0.352 0.000 0.839 360 D CB -0.083 40.953 40.800 0.392 0.000 0.948 360 D HN 0.759 nan 8.370 nan 0.000 0.460 361 H N -2.485 116.737 119.070 0.252 0.000 2.529 361 H HA 0.262 4.819 4.556 0.002 0.000 0.277 361 H C -0.321 175.205 175.328 0.330 0.000 1.004 361 H CA -0.295 55.955 56.048 0.335 0.000 1.167 361 H CB 0.318 30.091 29.762 0.019 0.000 1.445 361 H HN -0.202 nan 8.280 nan 0.000 0.554 362 D N 1.152 121.359 120.400 -0.321 0.000 2.462 362 D HA 0.089 4.730 4.640 0.002 0.000 0.249 362 D C 0.384 176.665 176.300 -0.033 0.000 1.117 362 D CA -0.559 53.295 54.000 -0.244 0.000 0.900 362 D CB 0.914 41.481 40.800 -0.387 0.000 1.039 362 D HN 0.216 nan 8.370 nan 0.000 0.516 363 L N 2.965 124.221 121.223 0.055 0.000 2.549 363 L HA -0.029 4.313 4.340 0.002 0.000 0.229 363 L C 1.998 178.958 176.870 0.149 0.000 1.158 363 L CA 0.529 55.418 54.840 0.082 0.000 0.842 363 L CB -0.303 41.823 42.059 0.113 0.000 0.952 363 L HN 0.410 nan 8.230 nan 0.000 0.452 364 L N -1.431 119.849 121.223 0.094 0.000 2.313 364 L HA -0.022 4.319 4.340 0.002 0.000 0.214 364 L C 1.774 178.664 176.870 0.033 0.000 1.119 364 L CA 1.572 56.462 54.840 0.083 0.000 0.809 364 L CB -0.107 41.975 42.059 0.038 0.000 0.933 364 L HN 0.220 nan 8.230 nan 0.000 0.449 365 L N -1.496 119.705 121.223 -0.037 0.000 2.902 365 L HA 0.158 4.499 4.340 0.002 0.000 0.254 365 L C 1.377 178.255 176.870 0.013 0.000 1.115 365 L CA 0.138 54.925 54.840 -0.090 0.000 0.947 365 L CB -0.252 41.547 42.059 -0.432 0.000 1.369 365 L HN 0.238 nan 8.230 nan 0.000 0.538 366 N N 0.872 119.610 118.700 0.063 0.000 2.571 366 N HA -0.116 4.625 4.740 0.002 0.000 0.189 366 N C 0.158 175.758 175.510 0.150 0.000 1.154 366 N CA 0.394 53.523 53.050 0.132 0.000 0.907 366 N CB -0.115 38.456 38.487 0.140 0.000 0.977 366 N HN 0.300 nan 8.380 nan 0.000 0.449 372 L N 2.443 123.699 121.223 0.055 0.000 2.309 372 L HA 0.714 5.056 4.340 0.002 0.000 0.282 372 L C -1.936 174.967 176.870 0.056 0.000 1.036 372 L CA -2.170 52.701 54.840 0.052 0.000 0.806 372 L CB 1.620 43.695 42.059 0.027 0.000 1.220 372 L HN 0.328 nan 8.230 nan 0.000 0.429 373 P HA 0.264 nan 4.420 nan 0.000 0.274 373 P C -0.603 176.675 177.300 -0.036 0.000 1.231 373 P CA -0.125 62.996 63.100 0.034 0.000 0.790 373 P CB 0.567 32.303 31.700 0.060 0.000 0.951 374 I N 1.054 121.584 120.570 -0.068 0.000 2.472 374 I HA 0.614 4.785 4.170 0.002 0.000 0.290 374 I C 1.059 177.093 176.117 -0.138 0.000 1.016 374 I CA 0.822 62.075 61.300 -0.079 0.000 1.348 374 I CB 0.672 38.636 38.000 -0.061 0.000 1.417 374 I HN 0.639 nan 8.210 nan 0.000 0.521 375 G N 4.165 112.894 108.800 -0.120 0.000 2.353 375 G HA2 -0.043 3.918 3.960 0.002 0.000 0.424 375 G HA3 -0.043 3.918 3.960 0.002 0.000 0.424 375 G C -1.200 173.628 174.900 -0.120 0.000 1.320 375 G CA -1.011 43.998 45.100 -0.152 0.000 0.995 375 G HN 0.543 nan 8.290 nan 0.000 0.580 376 E N 0.967 121.091 120.200 -0.127 0.000 2.081 376 E HA 0.232 4.583 4.350 0.002 0.000 0.270 376 E C 0.574 177.137 176.600 -0.062 0.000 1.180 376 E CA -0.011 56.337 56.400 -0.087 0.000 0.926 376 E CB 0.335 29.978 29.700 -0.095 0.000 1.035 376 E HN 0.376 nan 8.360 nan 0.000 0.418 377 R N 3.547 124.031 120.500 -0.027 0.000 2.421 377 R HA 0.219 4.560 4.340 0.002 0.000 0.305 377 R C 0.342 176.670 176.300 0.048 0.000 1.039 377 R CA 0.320 56.422 56.100 0.004 0.000 1.003 377 R CB -0.133 30.172 30.300 0.010 0.000 0.959 377 R HN 0.526 nan 8.270 nan 0.000 0.427 378 I N -0.890 119.728 120.570 0.081 0.000 2.994 378 I HA 0.532 4.703 4.170 0.002 0.000 0.306 378 I C -0.830 175.391 176.117 0.174 0.000 1.195 378 I CA -1.321 60.073 61.300 0.157 0.000 1.001 378 I CB 2.079 40.232 38.000 0.255 0.000 1.244 378 I HN 0.382 nan 8.210 nan 0.000 0.437 379 I N 3.900 124.589 120.570 0.199 0.000 2.412 379 I HA 0.490 4.661 4.170 0.002 0.000 0.296 379 I C -0.747 175.540 176.117 0.282 0.000 0.987 379 I CA -1.081 60.343 61.300 0.206 0.000 1.180 379 I CB 2.119 40.202 38.000 0.138 0.000 1.340 379 I HN 0.302 nan 8.210 nan 0.000 0.455 380 V N 5.883 126.000 119.914 0.337 0.000 2.350 380 V HA 0.757 4.878 4.120 0.002 0.000 0.285 380 V C 0.011 176.307 176.094 0.337 0.000 1.014 380 V CA -0.239 62.305 62.300 0.407 0.000 0.831 380 V CB 1.169 33.293 31.823 0.502 0.000 1.000 380 V HN 0.865 nan 8.190 nan 0.000 0.433 381 A N 3.691 126.586 122.820 0.126 0.000 2.485 381 A HA 1.095 5.416 4.320 0.002 0.000 0.292 381 A C 0.015 177.393 177.584 -0.343 0.000 1.147 381 A CA -0.141 51.744 52.037 -0.254 0.000 0.750 381 A CB 2.222 21.137 19.000 -0.143 0.000 1.331 381 A HN 1.534 nan 8.150 nan 0.000 0.419 382 G N -0.551 107.875 108.800 -0.623 0.000 2.317 382 G HA2 0.499 4.461 3.960 0.002 0.000 0.293 382 G HA3 0.499 4.461 3.960 0.002 0.000 0.293 382 G C -1.645 173.166 174.900 -0.147 0.000 1.287 382 G CA -0.749 44.214 45.100 -0.229 0.000 0.850 382 G HN 0.739 nan 8.290 nan 0.000 0.515 383 R N -0.921 119.546 120.500 -0.055 0.000 2.750 383 R HA 0.682 5.023 4.340 0.002 0.000 0.281 383 R C -1.133 175.127 176.300 -0.068 0.000 0.972 383 R CA -0.665 55.296 56.100 -0.231 0.000 0.912 383 R CB 2.343 32.317 30.300 -0.543 0.000 1.187 383 R HN 0.451 nan 8.270 nan 0.000 0.464 384 V N 4.344 124.227 119.914 -0.052 0.000 2.370 384 V HA 0.440 4.561 4.120 0.002 0.000 0.283 384 V C 0.047 176.102 176.094 -0.064 0.000 1.023 384 V CA -0.683 61.602 62.300 -0.026 0.000 0.857 384 V CB 1.140 32.981 31.823 0.030 0.000 0.985 384 V HN 0.572 nan 8.190 nan 0.000 0.443 385 V N 1.097 120.975 119.914 -0.061 0.000 3.102 385 V HA 0.845 4.967 4.120 0.002 0.000 0.312 385 V C -0.621 175.467 176.094 -0.009 0.000 1.135 385 V CA -0.799 61.476 62.300 -0.041 0.000 1.022 385 V CB 2.239 34.024 31.823 -0.063 0.000 1.056 385 V HN 0.801 nan 8.190 nan 0.000 0.436 386 D N 0.938 121.352 120.400 0.025 0.000 2.466 386 D HA 0.253 4.894 4.640 0.002 0.000 0.262 386 D C 0.820 177.110 176.300 -0.017 0.000 1.177 386 D CA -0.321 53.707 54.000 0.046 0.000 1.035 386 D CB 0.994 41.872 40.800 0.130 0.000 1.105 386 D HN 0.638 nan 8.370 nan 0.000 0.551 387 Q N -1.210 118.535 119.800 -0.091 0.000 2.297 387 Q HA -0.168 4.173 4.340 0.002 0.000 0.208 387 Q C 1.144 176.964 176.000 -0.301 0.000 0.981 387 Q CA 1.311 56.966 55.803 -0.247 0.000 0.876 387 Q CB -0.325 28.200 28.738 -0.355 0.000 0.921 387 Q HN 0.543 nan 8.270 nan 0.000 0.446 388 Y N -1.052 119.230 120.300 -0.030 0.000 2.511 388 Y HA 0.144 4.696 4.550 0.003 0.000 0.279 388 Y C 1.654 177.536 175.900 -0.031 0.000 1.157 388 Y CA 0.630 58.711 58.100 -0.032 0.000 1.300 388 Y CB 0.523 38.964 38.460 -0.031 0.000 1.052 388 Y HN 0.202 nan 8.280 nan 0.000 0.529 389 G N 0.295 109.139 108.800 0.073 0.000 2.176 389 G HA2 -0.287 3.674 3.960 0.002 0.000 0.232 389 G HA3 -0.287 3.674 3.960 0.002 0.000 0.232 389 G C 0.270 175.189 174.900 0.032 0.000 0.986 389 G CA -0.076 45.042 45.100 0.030 0.000 0.643 389 G HN 0.307 nan 8.290 nan 0.000 0.522 390 K N 1.548 121.987 120.400 0.064 0.000 2.339 390 K HA 0.468 4.789 4.320 0.002 0.000 0.286 390 K C -2.186 174.426 176.600 0.020 0.000 1.050 390 K CA -1.733 54.579 56.287 0.043 0.000 0.956 390 K CB 1.023 33.558 32.500 0.058 0.000 0.990 390 K HN 0.056 nan 8.250 nan 0.000 0.475 391 P HA -0.019 nan 4.420 nan 0.000 0.269 391 P C -0.957 176.344 177.300 0.003 0.000 1.215 391 P CA -0.361 62.720 63.100 -0.031 0.000 0.780 391 P CB 0.702 32.374 31.700 -0.046 0.000 0.898 392 V N 4.463 124.378 119.914 0.002 0.000 2.266 392 V HA 0.252 4.373 4.120 0.002 0.000 0.271 392 V C -1.945 174.170 176.094 0.036 0.000 1.032 392 V CA -1.757 60.565 62.300 0.036 0.000 0.806 392 V CB 0.830 32.686 31.823 0.055 0.000 1.052 392 V HN 0.567 nan 8.190 nan 0.000 0.449 393 P HA 0.227 nan 4.420 nan 0.000 0.277 393 P C -0.059 177.270 177.300 0.049 0.000 1.240 393 P CA -0.209 62.914 63.100 0.038 0.000 0.798 393 P CB 0.357 32.076 31.700 0.032 0.000 0.979 394 N N -2.315 116.413 118.700 0.047 0.000 2.714 394 N HA -0.158 4.584 4.740 0.002 0.000 0.252 394 N C -0.323 175.247 175.510 0.100 0.000 1.014 394 N CA 0.836 53.920 53.050 0.056 0.000 0.735 394 N CB -1.640 36.870 38.487 0.039 0.000 0.924 394 N HN 0.448 nan 8.380 nan 0.000 0.540 395 T N 0.184 114.802 114.554 0.106 0.000 2.918 395 T HA 0.557 4.908 4.350 0.002 0.000 0.286 395 T C -0.495 174.304 174.700 0.165 0.000 1.026 395 T CA -0.760 61.431 62.100 0.153 0.000 1.031 395 T CB 1.089 70.029 68.868 0.119 0.000 1.046 395 T HN 0.228 nan 8.240 nan 0.000 0.479 396 L N 5.424 126.779 121.223 0.221 0.000 2.313 396 L HA 0.571 4.912 4.340 0.002 0.000 0.282 396 L C -0.946 175.994 176.870 0.116 0.000 1.092 396 L CA 0.065 54.996 54.840 0.153 0.000 0.831 396 L CB 0.427 42.470 42.059 -0.027 0.000 1.159 396 L HN 0.359 nan 8.230 nan 0.000 0.442 397 V N 5.298 125.293 119.914 0.135 0.000 2.459 397 V HA 0.542 4.663 4.120 0.002 0.000 0.295 397 V C -0.316 175.934 176.094 0.259 0.000 1.029 397 V CA -0.657 61.755 62.300 0.186 0.000 0.874 397 V CB 1.595 33.506 31.823 0.147 0.000 0.985 397 V HN 0.794 nan 8.190 nan 0.000 0.438 398 E N 4.755 125.053 120.200 0.163 0.000 2.293 398 E HA 0.799 5.150 4.350 0.002 0.000 0.270 398 E C -0.959 175.584 176.600 -0.094 0.000 0.879 398 E CA -0.818 55.645 56.400 0.104 0.000 0.756 398 E CB 2.542 32.326 29.700 0.139 0.000 1.208 398 E HN 0.744 nan 8.360 nan 0.000 0.428 399 M N 0.268 119.713 119.600 -0.259 0.000 2.575 399 M HA 0.799 5.281 4.480 0.002 0.000 0.284 399 M C -1.899 174.383 176.300 -0.031 0.000 1.253 399 M CA -0.669 54.301 55.300 -0.551 0.000 0.861 399 M CB 1.461 33.180 32.600 -1.469 0.000 1.733 399 M HN 0.594 nan 8.290 nan 0.000 0.462 400 W N 0.251 121.378 121.300 -0.288 0.000 3.248 400 W HA 0.808 5.470 4.660 0.003 0.000 0.311 400 W C -1.936 174.580 176.519 -0.005 0.000 1.258 400 W CA -0.461 56.808 57.345 -0.127 0.000 1.191 400 W CB 0.731 30.149 29.460 -0.069 0.000 1.389 400 W HN 1.169 nan 8.180 nan 0.000 0.561 401 Q N 1.595 121.481 119.800 0.143 0.000 2.737 401 Q HA 0.820 5.161 4.340 0.002 0.000 0.307 401 Q C -1.183 174.693 176.000 -0.207 0.000 0.905 401 Q CA -1.264 54.512 55.803 -0.045 0.000 0.753 401 Q CB 1.511 30.178 28.738 -0.118 0.000 1.463 401 Q HN 0.890 nan 8.270 nan 0.000 0.455 402 A N 0.856 123.277 122.820 -0.665 0.000 2.240 402 A HA 0.597 4.918 4.320 0.002 0.000 0.292 402 A C -0.225 177.229 177.584 -0.217 0.000 1.121 402 A CA -0.082 51.519 52.037 -0.725 0.000 0.851 402 A CB 0.017 18.469 19.000 -0.913 0.000 1.167 402 A HN 0.806 nan 8.150 nan 0.000 0.503 403 N N -0.763 117.843 118.700 -0.155 0.000 2.374 403 N HA 0.372 5.113 4.740 0.002 0.000 0.284 403 N C 0.907 176.236 175.510 -0.302 0.000 1.280 403 N CA 0.267 53.133 53.050 -0.306 0.000 0.963 403 N CB -0.049 38.331 38.487 -0.178 0.000 1.141 403 N HN 0.617 nan 8.380 nan 0.000 0.565 404 A N -1.421 121.196 122.820 -0.338 0.000 2.024 404 A HA 0.043 4.364 4.320 0.002 0.000 0.220 404 A C 1.837 179.350 177.584 -0.118 0.000 1.164 404 A CA 1.688 53.581 52.037 -0.240 0.000 0.643 404 A CB -1.450 17.412 19.000 -0.230 0.000 0.806 404 A HN 0.816 nan 8.150 nan 0.000 0.451 405 G N -2.425 106.337 108.800 -0.062 0.000 2.939 405 G HA2 0.383 4.344 3.960 0.002 0.000 0.210 405 G HA3 0.383 4.344 3.960 0.002 0.000 0.210 405 G C 1.033 176.043 174.900 0.183 0.000 1.160 405 G CA 0.493 45.616 45.100 0.038 0.000 0.770 405 G HN 1.624 nan 8.290 nan 0.000 0.543 406 G N -0.601 108.276 108.800 0.130 0.000 2.134 406 G HA2 -0.202 3.759 3.960 0.002 0.000 0.209 406 G HA3 -0.202 3.759 3.960 0.002 0.000 0.209 406 G C 0.199 175.338 174.900 0.398 0.000 0.993 406 G CA 0.091 45.345 45.100 0.258 0.000 0.669 406 G HN 0.650 nan 8.290 nan 0.000 0.519 407 R N 0.004 120.638 120.500 0.223 0.000 2.346 407 R HA 0.694 5.036 4.340 0.002 0.000 0.311 407 R C -0.632 175.723 176.300 0.092 0.000 0.983 407 R CA -0.888 55.370 56.100 0.263 0.000 0.880 407 R CB 0.266 30.663 30.300 0.162 0.000 1.100 407 R HN 0.153 nan 8.270 nan 0.000 0.453 408 Y N 2.371 122.764 120.300 0.156 0.000 2.334 408 Y HA 0.365 4.916 4.550 0.002 0.000 0.328 408 Y C 0.816 176.777 175.900 0.102 0.000 1.130 408 Y CA -0.477 57.678 58.100 0.091 0.000 1.163 408 Y CB 1.454 39.925 38.460 0.019 0.000 1.207 408 Y HN 0.403 nan 8.280 nan 0.000 0.471 409 R N 3.724 124.357 120.500 0.221 0.000 3.701 409 R HA 0.103 4.444 4.340 0.002 0.000 0.210 409 R C -1.246 175.143 176.300 0.149 0.000 1.598 409 R CA 0.068 56.233 56.100 0.108 0.000 1.427 409 R CB -0.552 29.714 30.300 -0.056 0.000 1.339 409 R HN 0.637 nan 8.270 nan 0.000 0.720 410 H N 1.499 120.621 119.070 0.087 0.000 2.947 410 H HA 0.158 4.716 4.556 0.002 0.000 0.354 410 H C 0.013 175.368 175.328 0.046 0.000 1.085 410 H CA -0.665 55.406 56.048 0.039 0.000 1.253 410 H CB 1.396 31.154 29.762 -0.008 0.000 1.757 410 H HN 0.230 nan 8.280 nan 0.000 0.523 411 K N 2.527 123.013 120.400 0.142 0.000 2.049 411 K HA -0.260 4.061 4.320 0.002 0.000 0.219 411 K C 1.141 177.907 176.600 0.277 0.000 1.056 411 K CA 2.357 58.739 56.287 0.159 0.000 0.946 411 K CB -0.086 32.438 32.500 0.039 0.000 0.723 411 K HN 0.613 nan 8.250 nan 0.000 0.453 412 N N 0.853 119.829 118.700 0.460 0.000 2.573 412 N HA -0.107 4.634 4.740 0.002 0.000 0.187 412 N C 0.002 175.580 175.510 0.114 0.000 1.107 412 N CA -0.018 53.138 53.050 0.177 0.000 0.918 412 N CB -0.001 38.511 38.487 0.043 0.000 0.966 412 N HN 0.186 nan 8.380 nan 0.000 0.448 413 D N 0.528 121.032 120.400 0.174 0.000 2.347 413 D HA 0.119 4.761 4.640 0.002 0.000 0.235 413 D C 0.482 176.921 176.300 0.232 0.000 1.149 413 D CA -0.362 53.773 54.000 0.225 0.000 0.850 413 D CB 0.612 41.590 40.800 0.297 0.000 1.061 413 D HN -0.153 nan 8.370 nan 0.000 0.487 414 R N 3.011 123.643 120.500 0.221 0.000 2.334 414 R HA 0.039 4.380 4.340 0.002 0.000 0.216 414 R C -0.111 176.313 176.300 0.208 0.000 0.905 414 R CA -0.449 55.754 56.100 0.172 0.000 1.064 414 R CB -0.947 29.425 30.300 0.121 0.000 1.046 414 R HN 0.489 nan 8.270 nan 0.000 0.508 415 Y N 2.583 122.953 120.300 0.117 0.000 2.712 415 Y HA -0.125 4.426 4.550 0.002 0.000 0.333 415 Y C 1.648 177.593 175.900 0.075 0.000 1.225 415 Y CA -0.489 57.650 58.100 0.065 0.000 1.499 415 Y CB 0.660 39.171 38.460 0.084 0.000 1.288 415 Y HN 0.066 nan 8.280 nan 0.000 0.575 416 L N 4.424 125.479 121.223 -0.280 0.000 2.362 416 L HA 0.168 4.509 4.340 0.002 0.000 0.219 416 L C 0.815 177.393 176.870 -0.486 0.000 1.134 416 L CA 0.810 55.456 54.840 -0.325 0.000 0.807 416 L CB -0.691 41.272 42.059 -0.160 0.000 0.927 416 L HN 0.674 nan 8.230 nan 0.000 0.447 417 A N 1.934 124.179 122.820 -0.958 0.000 2.462 417 A HA 0.445 4.766 4.320 0.002 0.000 0.243 417 A C -2.174 175.287 177.584 -0.205 0.000 1.076 417 A CA -1.051 50.695 52.037 -0.485 0.000 0.773 417 A CB -0.527 18.226 19.000 -0.412 0.000 1.010 417 A HN 0.290 nan 8.150 nan 0.000 0.493 418 P HA 0.304 nan 4.420 nan 0.000 0.277 418 P C -0.421 176.871 177.300 -0.014 0.000 1.240 418 P CA -0.258 62.815 63.100 -0.047 0.000 0.798 418 P CB 0.635 32.313 31.700 -0.036 0.000 0.979 419 L N 1.441 122.671 121.223 0.012 0.000 2.464 419 L HA 0.208 4.549 4.340 0.002 0.000 0.264 419 L C 1.017 177.899 176.870 0.021 0.000 1.199 419 L CA 0.119 54.975 54.840 0.026 0.000 0.818 419 L CB 0.117 42.198 42.059 0.036 0.000 1.102 419 L HN 0.384 nan 8.230 nan 0.000 0.473 420 D N 2.361 122.777 120.400 0.026 0.000 2.349 420 D HA 0.207 4.848 4.640 0.002 0.000 0.232 420 D C -1.726 174.615 176.300 0.068 0.000 1.071 420 D CA -2.128 51.896 54.000 0.040 0.000 0.832 420 D CB 1.821 42.639 40.800 0.029 0.000 1.086 420 D HN 0.148 nan 8.370 nan 0.000 0.504 421 P HA -0.119 nan 4.420 nan 0.000 0.218 421 P C 0.067 177.550 177.300 0.305 0.000 1.146 421 P CA 1.020 64.232 63.100 0.186 0.000 0.813 421 P CB 0.283 32.062 31.700 0.132 0.000 0.778 422 N N -2.031 116.809 118.700 0.234 0.000 2.251 422 N HA 0.168 4.910 4.740 0.002 0.000 0.217 422 N C -0.681 175.022 175.510 0.322 0.000 1.124 422 N CA -0.275 52.961 53.050 0.309 0.000 0.843 422 N CB -0.029 38.569 38.487 0.185 0.000 1.024 422 N HN 0.050 nan 8.380 nan 0.000 0.501 423 F N -0.627 119.242 119.950 -0.135 0.000 2.536 423 F HA 0.531 5.060 4.527 0.002 0.000 0.322 423 F C 0.877 176.154 175.800 -0.871 0.000 1.144 423 F CA -0.945 56.860 58.000 -0.326 0.000 0.924 423 F CB 1.424 40.306 39.000 -0.197 0.000 1.181 423 F HN -0.086 nan 8.300 nan 0.000 0.438 424 G N 1.798 109.757 108.800 -1.401 0.000 2.556 424 G HA2 0.361 4.322 3.960 0.002 0.000 0.209 424 G HA3 0.361 4.322 3.960 0.002 0.000 0.209 424 G C 1.080 175.427 174.900 -0.921 0.000 1.159 424 G CA 0.346 44.758 45.100 -1.147 0.000 0.828 424 G HN 1.697 nan 8.290 nan 0.000 0.553 425 G N -1.326 106.679 108.800 -1.325 0.000 2.157 425 G HA2 -0.138 3.823 3.960 0.002 0.000 0.239 425 G HA3 -0.138 3.823 3.960 0.002 0.000 0.239 425 G C 0.002 174.767 174.900 -0.226 0.000 0.982 425 G CA 0.181 44.862 45.100 -0.698 0.000 0.650 425 G HN 1.011 nan 8.290 nan 0.000 0.527 426 V N -0.198 119.596 119.914 -0.199 0.000 2.628 426 V HA 0.962 5.083 4.120 0.002 0.000 0.306 426 V C 0.656 176.725 176.094 -0.042 0.000 1.045 426 V CA -0.063 62.205 62.300 -0.053 0.000 0.905 426 V CB 1.789 33.592 31.823 -0.033 0.000 0.997 426 V HN 1.145 nan 8.190 nan 0.000 0.436 427 G N 3.020 111.796 108.800 -0.040 0.000 2.690 427 G HA2 0.850 4.811 3.960 0.002 0.000 0.293 427 G HA3 0.850 4.811 3.960 0.002 0.000 0.293 427 G C -1.322 173.675 174.900 0.161 0.000 1.399 427 G CA -0.963 44.170 45.100 0.055 0.000 0.890 427 G HN 0.990 nan 8.290 nan 0.000 0.485 428 R N -1.666 119.132 120.500 0.497 0.000 2.634 428 R HA 0.775 5.116 4.340 0.002 0.000 0.263 428 R C -0.874 175.686 176.300 0.434 0.000 1.060 428 R CA -0.731 55.674 56.100 0.508 0.000 0.898 428 R CB 1.168 31.678 30.300 0.350 0.000 1.253 428 R HN 1.570 nan 8.270 nan 0.000 0.461 429 C N 0.552 119.976 119.300 0.207 0.000 3.292 429 C HA 0.714 5.175 4.460 0.002 0.000 0.338 429 C C -1.812 173.020 174.990 -0.264 0.000 1.323 429 C CA -1.010 57.854 59.018 -0.256 0.000 1.232 429 C CB 1.085 28.611 27.740 -0.356 0.000 1.517 429 C HN 0.908 nan 8.230 nan 0.000 0.470 430 L N 2.745 123.695 121.223 -0.455 0.000 2.317 430 L HA 0.742 5.083 4.340 0.002 0.000 0.281 430 L C 1.091 177.900 176.870 -0.101 0.000 1.024 430 L CA 0.662 55.376 54.840 -0.209 0.000 0.810 430 L CB 2.000 43.875 42.059 -0.308 0.000 1.240 430 L HN 1.111 nan 8.230 nan 0.000 0.427 431 T N -0.421 114.138 114.554 0.008 0.000 2.860 431 T HA 0.378 4.729 4.350 0.002 0.000 0.299 431 T C -0.060 174.659 174.700 0.032 0.000 1.045 431 T CA -0.736 61.400 62.100 0.060 0.000 1.071 431 T CB 0.615 69.540 68.868 0.095 0.000 0.985 431 T HN 0.625 nan 8.240 nan 0.000 0.537 432 D N 0.642 121.077 120.400 0.057 0.000 2.478 432 D HA 0.248 4.889 4.640 0.002 0.000 0.269 432 D C 1.308 177.644 176.300 0.060 0.000 1.232 432 D CA -0.867 53.162 54.000 0.048 0.000 1.059 432 D CB -0.121 40.715 40.800 0.060 0.000 1.104 432 D HN 0.366 nan 8.370 nan 0.000 0.566 433 S N -1.085 114.648 115.700 0.055 0.000 2.420 433 S HA -0.142 4.330 4.470 0.002 0.000 0.237 433 S C 0.825 175.463 174.600 0.062 0.000 1.023 433 S CA 1.171 59.401 58.200 0.050 0.000 0.991 433 S CB -0.325 62.901 63.200 0.043 0.000 0.792 433 S HN 0.490 nan 8.310 nan 0.000 0.488 434 D N -0.142 120.325 120.400 0.111 0.000 2.340 434 D HA 0.233 4.874 4.640 0.002 0.000 0.217 434 D C 1.271 177.543 176.300 -0.047 0.000 1.081 434 D CA 0.520 54.592 54.000 0.119 0.000 0.842 434 D CB 0.441 41.441 40.800 0.334 0.000 0.934 434 D HN 0.475 nan 8.370 nan 0.000 0.511 435 G N 1.158 109.946 108.800 -0.021 0.000 2.143 435 G HA2 -0.298 3.663 3.960 0.002 0.000 0.248 435 G HA3 -0.298 3.663 3.960 0.002 0.000 0.248 435 G C -0.099 174.725 174.900 -0.128 0.000 0.991 435 G CA -0.107 44.943 45.100 -0.085 0.000 0.689 435 G HN 0.293 nan 8.290 nan 0.000 0.522 436 Y N -0.003 120.330 120.300 0.055 0.000 2.299 436 Y HA 0.601 5.152 4.550 0.002 0.000 0.326 436 Y C 0.665 176.609 175.900 0.073 0.000 1.164 436 Y CA -0.292 57.827 58.100 0.031 0.000 1.234 436 Y CB 0.796 39.235 38.460 -0.036 0.000 1.219 436 Y HN 0.439 nan 8.280 nan 0.000 0.497 437 Y N -0.860 119.529 120.300 0.148 0.000 2.638 437 Y HA 0.842 5.394 4.550 0.002 0.000 0.339 437 Y C -0.922 174.989 175.900 0.018 0.000 1.084 437 Y CA -1.535 56.567 58.100 0.003 0.000 1.068 437 Y CB 1.823 40.278 38.460 -0.010 0.000 1.294 437 Y HN 0.483 nan 8.280 nan 0.000 0.480 438 S N 1.092 116.753 115.700 -0.064 0.000 2.556 438 S HA 0.750 5.222 4.470 0.002 0.000 0.280 438 S C -2.107 172.436 174.600 -0.094 0.000 1.141 438 S CA -0.707 57.461 58.200 -0.055 0.000 0.883 438 S CB 0.663 63.843 63.200 -0.035 0.000 1.103 438 S HN 0.673 nan 8.310 nan 0.000 0.453 439 F N 1.240 121.388 119.950 0.330 0.000 2.603 439 F HA 0.740 5.268 4.527 0.002 0.000 0.317 439 F C 0.336 176.243 175.800 0.178 0.000 1.066 439 F CA -0.742 57.420 58.000 0.269 0.000 0.941 439 F CB 2.143 41.289 39.000 0.243 0.000 1.291 439 F HN 0.727 nan 8.300 nan 0.000 0.472 440 R N 1.191 121.878 120.500 0.311 0.000 2.513 440 R HA 0.695 5.037 4.340 0.002 0.000 0.301 440 R C -1.138 175.263 176.300 0.168 0.000 0.968 440 R CA -0.024 56.186 56.100 0.183 0.000 0.872 440 R CB 2.092 32.443 30.300 0.085 0.000 1.177 440 R HN 0.906 nan 8.270 nan 0.000 0.444 441 T N 2.664 117.314 114.554 0.159 0.000 2.630 441 T HA 0.495 4.846 4.350 0.002 0.000 0.300 441 T C -1.541 173.194 174.700 0.060 0.000 1.261 441 T CA -0.506 61.687 62.100 0.155 0.000 1.060 441 T CB 0.694 69.666 68.868 0.173 0.000 1.670 441 T HN 0.508 nan 8.240 nan 0.000 0.473 442 I N 0.013 120.558 120.570 -0.043 0.000 2.603 442 I HA 0.692 4.863 4.170 0.002 0.000 0.300 442 I C -0.303 175.684 176.117 -0.218 0.000 1.017 442 I CA -0.943 60.249 61.300 -0.181 0.000 1.098 442 I CB 1.468 39.270 38.000 -0.330 0.000 1.279 442 I HN 0.562 nan 8.210 nan 0.000 0.437 443 K N 6.035 126.286 120.400 -0.247 0.000 2.383 443 K HA 0.345 4.667 4.320 0.002 0.000 0.286 443 K C -2.263 174.103 176.600 -0.390 0.000 1.051 443 K CA -1.444 54.598 56.287 -0.409 0.000 0.974 443 K CB 0.462 32.655 32.500 -0.511 0.000 0.968 443 K HN 0.531 nan 8.250 nan 0.000 0.475 444 P HA 0.095 nan 4.420 nan 0.000 0.274 444 P C -0.301 176.850 177.300 -0.249 0.000 1.246 444 P CA -0.390 62.530 63.100 -0.300 0.000 0.795 444 P CB 0.908 32.441 31.700 -0.278 0.000 1.006 445 G N 0.683 109.394 108.800 -0.149 0.000 2.461 445 G HA2 0.556 4.517 3.960 0.002 0.000 0.329 445 G HA3 0.556 4.517 3.960 0.002 0.000 0.329 445 G C -2.733 172.213 174.900 0.077 0.000 1.170 445 G CA -1.722 43.355 45.100 -0.038 0.000 0.935 445 G HN 0.291 nan 8.290 nan 0.000 0.492 446 P HA 0.132 nan 4.420 nan 0.000 0.269 446 P C -1.354 176.197 177.300 0.418 0.000 1.217 446 P CA 0.079 63.357 63.100 0.296 0.000 0.783 446 P CB 0.393 32.265 31.700 0.286 0.000 0.898 447 Y N 2.647 123.106 120.300 0.265 0.000 2.338 447 Y HA 0.437 4.988 4.550 0.002 0.000 0.333 447 Y C -2.663 173.179 175.900 -0.097 0.000 0.968 447 Y CA -2.845 55.292 58.100 0.063 0.000 1.123 447 Y CB 1.669 40.226 38.460 0.162 0.000 1.165 447 Y HN 0.268 nan 8.280 nan 0.000 0.452 448 P HA 0.152 nan 4.420 nan 0.000 0.276 448 P C -1.172 175.641 177.300 -0.811 0.000 1.230 448 P CA 0.258 62.531 63.100 -1.379 0.000 0.776 448 P CB 0.495 31.061 31.700 -1.889 0.000 0.888 449 W N 2.358 123.255 121.300 -0.672 0.000 3.062 449 W HA 0.460 5.121 4.660 0.002 0.000 0.336 449 W C -1.104 175.275 176.519 -0.234 0.000 1.224 449 W CA -1.363 55.781 57.345 -0.335 0.000 1.159 449 W CB 0.557 29.999 29.460 -0.030 0.000 1.454 449 W HN 0.167 nan 8.180 nan 0.000 0.569 450 R N 2.690 123.058 120.500 -0.220 0.000 2.593 450 R HA 0.159 4.500 4.340 0.002 0.000 0.282 450 R C -0.213 175.818 176.300 -0.448 0.000 1.300 450 R CA 0.071 55.986 56.100 -0.309 0.000 1.221 450 R CB 0.297 30.516 30.300 -0.134 0.000 1.157 450 R HN 0.579 nan 8.270 nan 0.000 0.555 451 N N 1.079 119.331 118.700 -0.747 0.000 2.927 451 N HA 0.148 4.889 4.740 0.002 0.000 0.156 451 N C 0.584 175.838 175.510 -0.428 0.000 1.474 451 N CA 0.207 52.813 53.050 -0.740 0.000 1.124 451 N CB 0.239 37.806 38.487 -1.534 0.000 1.132 451 N HN 0.348 nan 8.380 nan 0.000 0.444 452 G N -0.374 108.175 108.800 -0.417 0.000 2.563 452 G HA2 0.315 4.276 3.960 0.002 0.000 0.283 452 G HA3 0.315 4.276 3.960 0.002 0.000 0.283 452 G C -1.805 172.952 174.900 -0.239 0.000 1.309 452 G CA -0.688 44.274 45.100 -0.229 0.000 1.022 452 G HN 0.360 nan 8.290 nan 0.000 0.501 453 P HA 0.003 nan 4.420 nan 0.000 0.223 453 P C 0.586 177.815 177.300 -0.118 0.000 1.151 453 P CA 0.952 63.976 63.100 -0.126 0.000 0.787 453 P CB 0.369 32.027 31.700 -0.071 0.000 0.788 454 N N -0.249 118.399 118.700 -0.087 0.000 2.610 454 N HA 0.080 4.821 4.740 0.002 0.000 0.307 454 N C -1.235 174.301 175.510 0.043 0.000 1.813 454 N CA -0.168 52.890 53.050 0.014 0.000 0.901 454 N CB -0.276 38.281 38.487 0.118 0.000 1.354 454 N HN -0.238 nan 8.380 nan 0.000 0.491 455 D N 0.104 120.393 120.400 -0.186 0.000 2.256 455 D HA 0.291 4.932 4.640 0.002 0.000 0.250 455 D C -0.606 175.674 176.300 -0.033 0.000 1.093 455 D CA 0.298 54.234 54.000 -0.106 0.000 0.882 455 D CB 0.642 41.166 40.800 -0.460 0.000 1.185 455 D HN 0.210 nan 8.370 nan 0.000 0.437 456 W N 2.233 123.686 121.300 0.255 0.000 2.830 456 W HA 0.290 4.951 4.660 0.002 0.000 0.335 456 W C 0.118 176.780 176.519 0.239 0.000 1.043 456 W CA -0.891 56.603 57.345 0.249 0.000 1.239 456 W CB 1.027 30.541 29.460 0.089 0.000 1.378 456 W HN -0.091 nan 8.180 nan 0.000 0.456 457 R N 3.022 123.726 120.500 0.339 0.000 2.491 457 R HA 0.252 4.593 4.340 0.002 0.000 0.283 457 R C -2.199 174.236 176.300 0.225 0.000 1.072 457 R CA -2.052 54.104 56.100 0.092 0.000 1.048 457 R CB -0.244 30.028 30.300 -0.047 0.000 0.983 457 R HN 0.121 nan 8.270 nan 0.000 0.450 458 P HA 0.030 nan 4.420 nan 0.000 0.270 458 P C -0.626 176.894 177.300 0.367 0.000 1.223 458 P CA -0.282 62.913 63.100 0.160 0.000 0.785 458 P CB 0.435 32.123 31.700 -0.019 0.000 0.923 459 A N 2.621 125.617 122.820 0.293 0.000 2.548 459 A HA 0.308 4.629 4.320 0.002 0.000 0.247 459 A C 0.380 178.258 177.584 0.490 0.000 1.067 459 A CA 0.566 52.750 52.037 0.245 0.000 0.757 459 A CB -0.852 18.146 19.000 -0.003 0.000 0.996 459 A HN 0.778 nan 8.150 nan 0.000 0.504 460 H N -0.026 119.158 119.070 0.190 0.000 3.037 460 H HA 0.653 5.210 4.556 0.002 0.000 0.355 460 H C -1.842 173.386 175.328 -0.165 0.000 1.263 460 H CA -1.320 54.717 56.048 -0.019 0.000 1.129 460 H CB 0.862 30.515 29.762 -0.182 0.000 1.861 460 H HN 0.443 nan 8.280 nan 0.000 0.546 461 I N 2.435 122.793 120.570 -0.352 0.000 2.436 461 I HA 0.183 4.355 4.170 0.002 0.000 0.289 461 I C -0.070 175.725 176.117 -0.536 0.000 1.010 461 I CA -0.699 60.365 61.300 -0.395 0.000 1.098 461 I CB 1.749 39.611 38.000 -0.230 0.000 1.266 461 I HN 0.444 nan 8.210 nan 0.000 0.434 462 H N 5.671 124.334 119.070 -0.679 0.000 2.683 462 H HA 0.368 4.925 4.556 0.003 0.000 0.339 462 H C -1.135 173.594 175.328 -0.998 0.000 1.081 462 H CA 0.470 55.910 56.048 -1.013 0.000 1.432 462 H CB 1.222 29.691 29.762 -2.154 0.000 1.462 462 H HN 0.301 nan 8.280 nan 0.000 0.557 463 F N -0.154 119.415 119.950 -0.634 0.000 2.576 463 F HA 0.463 4.992 4.527 0.003 0.000 0.313 463 F C 0.500 176.256 175.800 -0.074 0.000 1.078 463 F CA -0.618 57.196 58.000 -0.310 0.000 0.921 463 F CB 2.485 41.383 39.000 -0.170 0.000 1.232 463 F HN 0.547 nan 8.300 nan 0.000 0.459 464 G N 2.690 111.653 108.800 0.272 0.000 2.643 464 G HA2 0.714 4.676 3.960 0.002 0.000 0.305 464 G HA3 0.714 4.676 3.960 0.002 0.000 0.305 464 G C -1.886 173.143 174.900 0.216 0.000 1.387 464 G CA -0.539 44.725 45.100 0.274 0.000 0.982 464 G HN 0.444 nan 8.290 nan 0.000 0.501 465 I N 1.660 122.333 120.570 0.172 0.000 2.512 465 I HA 0.233 4.405 4.170 0.002 0.000 0.287 465 I C 1.200 177.385 176.117 0.114 0.000 1.069 465 I CA -0.667 60.715 61.300 0.137 0.000 1.056 465 I CB 2.255 40.326 38.000 0.118 0.000 1.229 465 I HN 0.570 nan 8.210 nan 0.000 0.429 466 S N 4.184 119.959 115.700 0.125 0.000 2.335 466 S HA 0.332 4.804 4.470 0.002 0.000 0.216 466 S C 1.191 175.856 174.600 0.108 0.000 1.032 466 S CA 0.538 58.829 58.200 0.151 0.000 1.000 466 S CB -0.726 62.641 63.200 0.279 0.000 0.928 466 S HN 1.464 nan 8.310 nan 0.000 0.434 467 G N 1.767 110.635 108.800 0.113 0.000 2.782 467 G HA2 -0.121 3.841 3.960 0.002 0.000 0.228 467 G HA3 -0.121 3.841 3.960 0.002 0.000 0.228 467 G C -2.178 172.765 174.900 0.073 0.000 1.372 467 G CA -0.254 44.894 45.100 0.080 0.000 0.862 467 G HN 0.395 nan 8.290 nan 0.000 0.547 468 P HA 0.145 nan 4.420 nan 0.000 0.229 468 P C 0.833 178.133 177.300 0.001 0.000 1.160 468 P CA 1.761 64.909 63.100 0.080 0.000 0.777 468 P CB 0.114 31.936 31.700 0.204 0.000 0.814 469 S N -1.182 114.427 115.700 -0.152 0.000 2.638 469 S HA 0.412 4.884 4.470 0.002 0.000 0.274 469 S C 0.923 175.414 174.600 -0.181 0.000 1.157 469 S CA -0.794 57.275 58.200 -0.217 0.000 0.826 469 S CB 0.560 63.481 63.200 -0.465 0.000 1.139 469 S HN 0.009 nan 8.310 nan 0.000 0.474 470 I N -1.494 118.999 120.570 -0.128 0.000 2.830 470 I HA 0.220 4.391 4.170 0.002 0.000 0.263 470 I C 1.961 178.004 176.117 -0.124 0.000 1.230 470 I CA 1.002 62.256 61.300 -0.076 0.000 1.480 470 I CB -0.556 37.423 38.000 -0.036 0.000 1.095 470 I HN 0.657 nan 8.210 nan 0.000 0.455 471 A N 1.742 124.417 122.820 -0.242 0.000 2.066 471 A HA -0.098 4.224 4.320 0.002 0.000 0.218 471 A C 2.382 179.816 177.584 -0.251 0.000 1.157 471 A CA 1.856 53.737 52.037 -0.260 0.000 0.670 471 A CB -0.937 17.848 19.000 -0.358 0.000 0.804 471 A HN 0.644 nan 8.150 nan 0.000 0.453 472 T N -3.186 111.195 114.554 -0.289 0.000 3.014 472 T HA 0.156 4.507 4.350 0.002 0.000 0.250 472 T C 0.847 175.518 174.700 -0.049 0.000 1.060 472 T CA 0.366 62.369 62.100 -0.162 0.000 1.040 472 T CB -0.286 68.478 68.868 -0.173 0.000 0.971 472 T HN 0.209 nan 8.240 nan 0.000 0.497 473 K N 1.807 122.182 120.400 -0.041 0.000 2.530 473 K HA 0.281 4.602 4.320 0.002 0.000 0.280 473 K C -0.820 175.800 176.600 0.033 0.000 1.004 473 K CA -0.263 56.035 56.287 0.019 0.000 1.071 473 K CB -0.176 32.336 32.500 0.020 0.000 0.876 473 K HN 0.397 nan 8.250 nan 0.000 0.487 474 L N 5.392 126.657 121.223 0.069 0.000 2.445 474 L HA 0.599 4.940 4.340 0.002 0.000 0.262 474 L C -1.542 175.403 176.870 0.124 0.000 0.974 474 L CA -0.526 54.367 54.840 0.087 0.000 0.822 474 L CB 1.704 43.822 42.059 0.099 0.000 1.339 474 L HN 0.774 nan 8.230 nan 0.000 0.409 475 I N 3.331 123.977 120.570 0.126 0.000 2.498 475 I HA 0.688 4.860 4.170 0.002 0.000 0.290 475 I C -0.228 175.964 176.117 0.125 0.000 1.032 475 I CA -0.030 61.365 61.300 0.160 0.000 1.073 475 I CB 2.248 40.371 38.000 0.204 0.000 1.251 475 I HN 0.719 nan 8.210 nan 0.000 0.426 476 T N 4.246 118.859 114.554 0.099 0.000 2.645 476 T HA 0.495 4.847 4.350 0.002 0.000 0.300 476 T C -1.863 172.772 174.700 -0.108 0.000 1.210 476 T CA -0.444 61.673 62.100 0.029 0.000 1.034 476 T CB 1.758 70.665 68.868 0.065 0.000 1.537 476 T HN 0.588 nan 8.240 nan 0.000 0.492 477 Q N 0.765 120.410 119.800 -0.259 0.000 2.379 477 Q HA 0.595 4.937 4.340 0.002 0.000 0.278 477 Q C -1.555 173.929 176.000 -0.859 0.000 1.068 477 Q CA -0.711 54.742 55.803 -0.582 0.000 0.816 477 Q CB 3.072 31.373 28.738 -0.727 0.000 1.387 477 Q HN 0.637 nan 8.270 nan 0.000 0.413 478 L N 1.905 122.521 121.223 -1.013 0.000 2.322 478 L HA 0.590 4.932 4.340 0.002 0.000 0.279 478 L C -1.675 174.491 176.870 -1.173 0.000 1.036 478 L CA -0.463 53.632 54.840 -1.242 0.000 0.807 478 L CB 0.727 41.971 42.059 -1.358 0.000 1.226 478 L HN 0.587 nan 8.230 nan 0.000 0.433 479 Y N 2.731 122.703 120.300 -0.548 0.000 2.562 479 Y HA 0.532 5.083 4.550 0.002 0.000 0.343 479 Y C -0.763 174.791 175.900 -0.577 0.000 1.025 479 Y CA -0.883 56.979 58.100 -0.395 0.000 1.082 479 Y CB 1.440 39.806 38.460 -0.157 0.000 1.264 479 Y HN 0.308 nan 8.280 nan 0.000 0.478 480 F N 0.232 120.199 119.950 0.028 0.000 2.420 480 F HA 0.280 4.808 4.527 0.002 0.000 0.342 480 F C 0.560 176.394 175.800 0.058 0.000 1.113 480 F CA -1.289 56.668 58.000 -0.072 0.000 1.059 480 F CB 0.948 39.788 39.000 -0.265 0.000 1.128 480 F HN 0.447 nan 8.300 nan 0.000 0.475 481 E N 1.896 122.262 120.200 0.277 0.000 2.765 481 E HA 0.141 4.492 4.350 0.002 0.000 0.256 481 E C 1.248 177.965 176.600 0.196 0.000 0.935 481 E CA 1.143 57.682 56.400 0.232 0.000 0.954 481 E CB 0.086 29.954 29.700 0.281 0.000 0.908 481 E HN 0.966 nan 8.360 nan 0.000 0.500 482 G N 4.116 112.991 108.800 0.124 0.000 2.184 482 G HA2 -0.307 3.654 3.960 0.002 0.000 0.264 482 G HA3 -0.307 3.654 3.960 0.002 0.000 0.264 482 G C 0.063 175.004 174.900 0.068 0.000 0.975 482 G CA 0.242 45.394 45.100 0.086 0.000 0.642 482 G HN 0.737 nan 8.290 nan 0.000 0.536 483 D N 1.103 121.554 120.400 0.086 0.000 2.412 483 D HA 0.283 4.925 4.640 0.002 0.000 0.257 483 D C -0.059 176.250 176.300 0.015 0.000 1.217 483 D CA -1.412 52.622 54.000 0.058 0.000 0.897 483 D CB 1.114 41.976 40.800 0.103 0.000 1.132 483 D HN 0.184 nan 8.370 nan 0.000 0.493 484 P HA -0.097 nan 4.420 nan 0.000 0.219 484 P C 1.657 178.942 177.300 -0.024 0.000 1.146 484 P CA 0.720 63.810 63.100 -0.016 0.000 0.808 484 P CB 0.214 31.899 31.700 -0.026 0.000 0.779 485 L N -1.435 119.776 121.223 -0.020 0.000 2.275 485 L HA -0.095 4.246 4.340 0.002 0.000 0.215 485 L C 2.431 179.267 176.870 -0.056 0.000 1.119 485 L CA 0.773 55.605 54.840 -0.013 0.000 0.790 485 L CB -0.770 41.307 42.059 0.030 0.000 0.919 485 L HN -0.084 nan 8.230 nan 0.000 0.443 486 I N 0.765 121.272 120.570 -0.105 0.000 2.118 486 I HA -0.246 3.926 4.170 0.002 0.000 0.241 486 I C -0.188 175.826 176.117 -0.171 0.000 1.070 486 I CA 1.677 62.849 61.300 -0.213 0.000 1.327 486 I CB -1.600 36.272 38.000 -0.214 0.000 1.034 486 I HN 0.256 nan 8.210 nan 0.000 0.405 487 P HA -0.127 nan 4.420 nan 0.000 0.226 487 P C 1.498 178.766 177.300 -0.054 0.000 1.153 487 P CA 1.578 64.634 63.100 -0.074 0.000 0.777 487 P CB -0.060 31.611 31.700 -0.049 0.000 0.794 488 M N -1.591 117.984 119.600 -0.042 0.000 2.501 488 M HA 0.059 4.540 4.480 0.002 0.000 0.261 488 M C 1.250 177.556 176.300 0.010 0.000 1.129 488 M CA 0.175 55.472 55.300 -0.005 0.000 1.126 488 M CB -0.628 31.985 32.600 0.022 0.000 1.359 488 M HN -0.116 nan 8.290 nan 0.000 0.471 489 C N 4.232 123.514 119.300 -0.030 0.000 2.651 489 C HA 0.111 4.572 4.460 0.002 0.000 0.410 489 C C -1.000 173.981 174.990 -0.015 0.000 1.372 489 C CA -1.234 57.774 59.018 -0.017 0.000 1.707 489 C CB 0.170 27.822 27.740 -0.146 0.000 2.501 489 C HN 0.247 nan 8.230 nan 0.000 0.598 490 P HA -0.065 nan 4.420 nan 0.000 0.218 490 P C 1.367 178.658 177.300 -0.014 0.000 1.149 490 P CA 1.456 64.605 63.100 0.082 0.000 0.817 490 P CB 0.063 31.872 31.700 0.181 0.000 0.785 491 I N -1.413 119.068 120.570 -0.148 0.000 2.252 491 I HA -0.183 3.989 4.170 0.002 0.000 0.245 491 I C 2.222 178.223 176.117 -0.193 0.000 1.102 491 I CA 1.158 62.238 61.300 -0.367 0.000 1.385 491 I CB -0.715 36.906 38.000 -0.633 0.000 1.064 491 I HN -0.185 nan 8.210 nan 0.000 0.414 492 V N 1.032 120.829 119.914 -0.195 0.000 2.295 492 V HA -0.294 3.827 4.120 0.002 0.000 0.246 492 V C 2.259 178.284 176.094 -0.115 0.000 1.049 492 V CA 1.886 64.072 62.300 -0.190 0.000 1.024 492 V CB -0.606 31.011 31.823 -0.343 0.000 0.648 492 V HN 0.386 nan 8.190 nan 0.000 0.447 493 K N 0.825 121.172 120.400 -0.089 0.000 2.442 493 K HA -0.124 4.198 4.320 0.002 0.000 0.198 493 K C 2.155 178.743 176.600 -0.021 0.000 1.044 493 K CA 1.296 57.553 56.287 -0.050 0.000 0.948 493 K CB -0.300 32.185 32.500 -0.026 0.000 0.762 493 K HN 0.673 nan 8.250 nan 0.000 0.472 494 S N 0.847 116.543 115.700 -0.007 0.000 2.442 494 S HA -0.101 4.371 4.470 0.002 0.000 0.236 494 S C 0.896 175.499 174.600 0.006 0.000 1.007 494 S CA 0.508 58.732 58.200 0.039 0.000 0.965 494 S CB -0.432 62.815 63.200 0.078 0.000 0.773 494 S HN 0.171 nan 8.310 nan 0.000 0.504 495 I N 1.852 122.396 120.570 -0.043 0.000 2.312 495 I HA 0.337 4.509 4.170 0.002 0.000 0.291 495 I C 1.391 177.443 176.117 -0.107 0.000 1.031 495 I CA -0.259 60.980 61.300 -0.100 0.000 1.293 495 I CB 1.225 39.123 38.000 -0.170 0.000 1.403 495 I HN 0.213 nan 8.210 nan 0.000 0.484 496 A N 5.335 128.098 122.820 -0.096 0.000 1.929 496 A HA -0.125 4.196 4.320 0.002 0.000 0.216 496 A C 1.152 178.673 177.584 -0.104 0.000 1.176 496 A CA 0.810 52.803 52.037 -0.073 0.000 0.628 496 A CB -0.386 18.595 19.000 -0.032 0.000 0.816 496 A HN 0.820 nan 8.150 nan 0.000 0.444 497 N N 0.653 119.242 118.700 -0.184 0.000 2.415 497 N HA 0.194 4.935 4.740 0.002 0.000 0.246 497 N C -1.700 173.662 175.510 -0.246 0.000 1.078 497 N CA -1.778 51.148 53.050 -0.208 0.000 0.942 497 N CB 1.284 39.629 38.487 -0.238 0.000 1.140 497 N HN 0.039 nan 8.380 nan 0.000 0.501 498 P HA -0.213 nan 4.420 nan 0.000 0.217 498 P C 0.333 177.563 177.300 -0.118 0.000 1.148 498 P CA 1.448 64.483 63.100 -0.109 0.000 0.834 498 P CB 0.328 31.994 31.700 -0.057 0.000 0.783 499 E N -0.006 120.127 120.200 -0.111 0.000 2.110 499 E HA -0.099 4.252 4.350 0.002 0.000 0.193 499 E C 2.290 178.792 176.600 -0.165 0.000 0.988 499 E CA 1.332 57.709 56.400 -0.038 0.000 0.804 499 E CB -0.594 29.184 29.700 0.130 0.000 0.745 499 E HN 0.228 nan 8.360 nan 0.000 0.458 500 A N 0.517 122.970 122.820 -0.612 0.000 1.929 500 A HA -0.096 4.225 4.320 0.002 0.000 0.216 500 A C 2.418 179.785 177.584 -0.363 0.000 1.176 500 A CA 0.825 52.309 52.037 -0.921 0.000 0.628 500 A CB -0.439 17.547 19.000 -1.690 0.000 0.816 500 A HN 0.120 nan 8.150 nan 0.000 0.444 501 V N 0.159 119.914 119.914 -0.265 0.000 2.287 501 V HA -0.282 3.840 4.120 0.002 0.000 0.248 501 V C 2.666 178.738 176.094 -0.036 0.000 1.053 501 V CA 2.028 64.252 62.300 -0.126 0.000 1.027 501 V CB -0.793 30.962 31.823 -0.115 0.000 0.646 501 V HN 0.526 nan 8.190 nan 0.000 0.447 502 Q N -0.092 119.690 119.800 -0.031 0.000 2.197 502 Q HA -0.250 4.091 4.340 0.002 0.000 0.207 502 Q C 2.239 178.271 176.000 0.052 0.000 0.984 502 Q CA 1.559 57.376 55.803 0.022 0.000 0.869 502 Q CB -0.440 28.317 28.738 0.031 0.000 0.906 502 Q HN 0.717 nan 8.270 nan 0.000 0.426 503 Q N -0.293 119.536 119.800 0.048 0.000 2.364 503 Q HA -0.030 4.312 4.340 0.002 0.000 0.207 503 Q C 1.621 177.680 176.000 0.097 0.000 0.970 503 Q CA 0.563 56.407 55.803 0.068 0.000 0.888 503 Q CB 0.136 28.935 28.738 0.102 0.000 0.951 503 Q HN 0.384 nan 8.270 nan 0.000 0.469 504 L N 0.279 121.580 121.223 0.129 0.000 2.607 504 L HA 0.214 4.555 4.340 0.002 0.000 0.228 504 L C 0.499 177.467 176.870 0.164 0.000 1.123 504 L CA -0.133 54.826 54.840 0.198 0.000 0.890 504 L CB 0.342 42.484 42.059 0.138 0.000 1.103 504 L HN 0.096 nan 8.230 nan 0.000 0.468 505 I N 1.218 121.885 120.570 0.161 0.000 2.297 505 I HA 0.239 4.411 4.170 0.002 0.000 0.291 505 I C 0.744 176.939 176.117 0.128 0.000 1.033 505 I CA -0.424 60.942 61.300 0.110 0.000 1.253 505 I CB 1.248 39.314 38.000 0.111 0.000 1.396 505 I HN -0.012 nan 8.210 nan 0.000 0.476 506 A N 8.076 130.912 122.820 0.027 0.000 2.511 506 A HA 0.255 4.577 4.320 0.002 0.000 0.242 506 A C 0.032 177.782 177.584 0.276 0.000 1.069 506 A CA -0.134 51.983 52.037 0.134 0.000 0.763 506 A CB 0.157 19.070 19.000 -0.146 0.000 1.001 506 A HN 0.566 nan 8.150 nan 0.000 0.498 507 K N 2.078 122.645 120.400 0.278 0.000 2.159 507 K HA 0.320 4.641 4.320 0.002 0.000 0.266 507 K C -0.480 176.190 176.600 0.116 0.000 0.975 507 K CA -0.875 55.541 56.287 0.215 0.000 0.865 507 K CB 1.786 34.353 32.500 0.113 0.000 1.087 507 K HN 0.617 nan 8.250 nan 0.000 0.446 508 L N 2.365 123.557 121.223 -0.051 0.000 2.578 508 L HA -0.073 4.268 4.340 0.002 0.000 0.279 508 L C -0.052 176.677 176.870 -0.234 0.000 1.227 508 L CA 0.994 55.551 54.840 -0.470 0.000 0.900 508 L CB 0.034 41.889 42.059 -0.340 0.000 1.144 508 L HN 0.520 nan 8.230 nan 0.000 0.496 509 D N 4.781 125.020 120.400 -0.268 0.000 2.412 509 D HA 0.161 4.802 4.640 0.002 0.000 0.276 509 D C 0.836 177.075 176.300 -0.103 0.000 1.196 509 D CA -0.386 53.545 54.000 -0.115 0.000 0.905 509 D CB 0.633 41.401 40.800 -0.055 0.000 1.081 509 D HN 0.456 nan 8.370 nan 0.000 0.502 510 M N 1.115 120.661 119.600 -0.090 0.000 2.202 510 M HA -0.119 4.363 4.480 0.002 0.000 0.262 510 M C 1.218 177.492 176.300 -0.044 0.000 1.063 510 M CA 0.902 56.162 55.300 -0.066 0.000 1.097 510 M CB -0.730 31.839 32.600 -0.052 0.000 1.382 510 M HN 0.347 nan 8.290 nan 0.000 0.413 511 N N 0.429 119.106 118.700 -0.039 0.000 2.381 511 N HA -0.118 4.624 4.740 0.002 0.000 0.182 511 N C 1.094 176.585 175.510 -0.031 0.000 1.025 511 N CA 0.882 53.914 53.050 -0.031 0.000 0.888 511 N CB -0.358 38.113 38.487 -0.027 0.000 0.965 511 N HN 0.378 nan 8.380 nan 0.000 0.438 512 N N 0.238 118.919 118.700 -0.031 0.000 2.236 512 N HA 0.161 4.902 4.740 0.002 0.000 0.196 512 N C -0.162 175.341 175.510 -0.013 0.000 1.114 512 N CA -0.142 52.893 53.050 -0.024 0.000 0.859 512 N CB 0.404 38.880 38.487 -0.018 0.000 0.982 512 N HN 0.137 nan 8.380 nan 0.000 0.493 513 A N 0.361 123.168 122.820 -0.021 0.000 2.332 513 A HA 0.370 4.691 4.320 0.002 0.000 0.258 513 A C -0.033 177.548 177.584 -0.005 0.000 1.087 513 A CA -0.232 51.798 52.037 -0.011 0.000 0.802 513 A CB 0.209 19.194 19.000 -0.025 0.000 1.042 513 A HN 0.151 nan 8.150 nan 0.000 0.489 514 N N 1.663 120.365 118.700 0.004 0.000 2.546 514 N HA 0.390 5.131 4.740 0.002 0.000 0.238 514 N C -2.864 172.647 175.510 0.002 0.000 0.984 514 N CA -1.501 51.552 53.050 0.005 0.000 0.935 514 N CB 0.945 39.440 38.487 0.012 0.000 1.122 514 N HN 0.269 nan 8.380 nan 0.000 0.510 515 P HA -0.032 nan 4.420 nan 0.000 0.264 515 P C 0.481 177.780 177.300 -0.000 0.000 1.179 515 P CA 0.203 63.301 63.100 -0.003 0.000 0.763 515 P CB 0.397 32.094 31.700 -0.005 0.000 0.806 516 M N -0.467 119.132 119.600 -0.001 0.000 2.762 516 M HA -0.256 4.226 4.480 0.002 0.000 0.190 516 M C 0.306 176.607 176.300 0.002 0.000 0.586 516 M CA 1.380 56.679 55.300 -0.000 0.000 0.620 516 M CB -2.127 30.473 32.600 -0.000 0.000 2.269 516 M HN 0.510 nan 8.290 nan 0.000 0.563 517 D N -0.520 119.882 120.400 0.004 0.000 2.957 517 D HA 0.279 4.920 4.640 0.002 0.000 0.175 517 D C 0.005 176.312 176.300 0.011 0.000 1.502 517 D CA 1.455 55.460 54.000 0.008 0.000 1.524 517 D CB 0.707 41.513 40.800 0.010 0.000 1.300 517 D HN 0.560 nan 8.370 nan 0.000 0.241 518 C N 1.105 120.415 119.300 0.017 0.000 2.888 518 C HA 0.809 5.270 4.460 0.002 0.000 0.308 518 C C 0.173 175.181 174.990 0.029 0.000 1.213 518 C CA -1.266 57.769 59.018 0.028 0.000 1.461 518 C CB 0.298 28.063 27.740 0.042 0.000 1.934 518 C HN 0.391 nan 8.230 nan 0.000 0.474 519 L N 1.950 123.197 121.223 0.041 0.000 2.490 519 L HA 0.763 5.104 4.340 0.002 0.000 0.245 519 L C 0.736 177.639 176.870 0.055 0.000 1.185 519 L CA 0.027 54.881 54.840 0.023 0.000 0.813 519 L CB 0.858 42.930 42.059 0.023 0.000 1.233 519 L HN 1.080 nan 8.230 nan 0.000 0.489 520 A N -0.133 122.678 122.820 -0.016 0.000 2.572 520 A HA 0.716 5.037 4.320 0.002 0.000 0.295 520 A C -1.931 175.587 177.584 -0.110 0.000 1.072 520 A CA -0.361 51.702 52.037 0.043 0.000 0.691 520 A CB 1.204 20.223 19.000 0.031 0.000 1.291 520 A HN 0.464 nan 8.150 nan 0.000 0.404 521 Y N 0.034 120.414 120.300 0.133 0.000 2.446 521 Y HA 0.685 5.236 4.550 0.002 0.000 0.345 521 Y C 0.313 176.289 175.900 0.127 0.000 0.984 521 Y CA -0.416 57.770 58.100 0.143 0.000 1.058 521 Y CB 2.182 40.762 38.460 0.200 0.000 1.220 521 Y HN 0.806 nan 8.280 nan 0.000 0.455 522 R N 2.771 123.413 120.500 0.237 0.000 2.346 522 R HA 0.594 4.935 4.340 0.002 0.000 0.311 522 R C -2.204 174.255 176.300 0.264 0.000 0.983 522 R CA -0.444 55.764 56.100 0.180 0.000 0.880 522 R CB 0.513 30.872 30.300 0.097 0.000 1.100 522 R HN 0.571 nan 8.270 nan 0.000 0.453 523 F N 4.181 124.163 119.950 0.052 0.000 2.941 523 F HA 0.381 4.909 4.527 0.002 0.000 0.359 523 F C -1.494 174.345 175.800 0.065 0.000 1.231 523 F CA -0.876 57.134 58.000 0.018 0.000 1.089 523 F CB 1.210 40.180 39.000 -0.049 0.000 1.407 523 F HN 0.570 nan 8.300 nan 0.000 0.538 524 D N 6.130 126.319 120.400 -0.352 0.000 2.193 524 D HA 0.563 5.205 4.640 0.002 0.000 0.249 524 D C -0.239 175.715 176.300 -0.578 0.000 1.034 524 D CA 0.160 53.983 54.000 -0.295 0.000 0.902 524 D CB 2.306 43.005 40.800 -0.168 0.000 1.182 524 D HN 0.420 nan 8.370 nan 0.000 0.436 525 I N 0.697 121.044 120.570 -0.371 0.000 2.608 525 I HA 0.349 4.520 4.170 0.002 0.000 0.295 525 I C -0.658 175.357 176.117 -0.169 0.000 1.049 525 I CA -1.068 60.013 61.300 -0.366 0.000 1.063 525 I CB 2.311 40.139 38.000 -0.286 0.000 1.248 525 I HN -0.094 nan 8.210 nan 0.000 0.424 526 V N 6.265 126.105 119.914 -0.124 0.000 2.487 526 V HA 0.487 4.609 4.120 0.002 0.000 0.298 526 V C -0.074 176.009 176.094 -0.019 0.000 1.028 526 V CA -0.540 61.719 62.300 -0.068 0.000 0.860 526 V CB 1.730 33.506 31.823 -0.078 0.000 0.991 526 V HN 0.470 nan 8.190 nan 0.000 0.427 527 L N 3.610 124.837 121.223 0.008 0.000 2.334 527 L HA 0.619 4.961 4.340 0.002 0.000 0.270 527 L C 0.657 177.566 176.870 0.065 0.000 1.018 527 L CA -1.001 53.869 54.840 0.050 0.000 0.811 527 L CB 1.327 43.425 42.059 0.064 0.000 1.271 527 L HN 0.541 nan 8.230 nan 0.000 0.443 528 R N 0.601 121.160 120.500 0.098 0.000 2.538 528 R HA 0.016 4.357 4.340 0.002 0.000 0.273 528 R C 0.354 176.770 176.300 0.193 0.000 0.967 528 R CA 0.149 56.327 56.100 0.130 0.000 1.101 528 R CB 0.017 30.427 30.300 0.183 0.000 0.908 528 R HN 0.832 nan 8.270 nan 0.000 0.411 529 G N 1.868 110.708 108.800 0.067 0.000 2.432 529 G HA2 -0.037 3.925 3.960 0.002 0.000 0.239 529 G HA3 -0.037 3.925 3.960 0.002 0.000 0.239 529 G C -0.577 174.481 174.900 0.264 0.000 1.291 529 G CA -0.317 44.831 45.100 0.080 0.000 0.863 529 G HN 0.570 nan 8.290 nan 0.000 0.560 530 Q N 0.811 120.759 119.800 0.247 0.000 2.348 530 Q HA 0.467 4.809 4.340 0.002 0.000 0.265 530 Q C 0.231 176.114 176.000 -0.194 0.000 0.998 530 Q CA -0.835 54.842 55.803 -0.209 0.000 0.831 530 Q CB 0.863 29.471 28.738 -0.217 0.000 1.251 530 Q HN 0.763 nan 8.270 nan 0.000 0.456 531 R N 0.389 120.720 120.500 -0.283 0.000 2.892 531 R HA 0.783 5.124 4.340 0.002 0.000 0.265 531 R C -0.956 175.162 176.300 -0.304 0.000 1.025 531 R CA -0.854 55.061 56.100 -0.308 0.000 0.982 531 R CB 0.765 30.928 30.300 -0.228 0.000 1.185 531 R HN 0.316 nan 8.270 nan 0.000 0.484 532 K N 0.451 120.692 120.400 -0.264 0.000 2.154 532 K HA 0.282 4.604 4.320 0.002 0.000 0.264 532 K C 0.269 176.704 176.600 -0.275 0.000 1.008 532 K CA -0.117 56.036 56.287 -0.224 0.000 0.937 532 K CB 0.499 32.898 32.500 -0.168 0.000 1.002 532 K HN 0.805 nan 8.250 nan 0.000 0.469 533 T N -0.383 114.038 114.554 -0.221 0.000 2.860 533 T HA 0.501 4.852 4.350 0.002 0.000 0.299 533 T C 0.040 174.610 174.700 -0.216 0.000 1.045 533 T CA 0.169 62.124 62.100 -0.241 0.000 1.071 533 T CB 0.106 68.904 68.868 -0.117 0.000 0.985 533 T HN 1.061 nan 8.240 nan 0.000 0.537 534 H N -1.033 118.028 119.070 -0.015 0.000 2.996 534 H HA 0.465 5.022 4.556 0.002 0.000 0.368 534 H C -0.242 175.153 175.328 0.111 0.000 1.185 534 H CA -2.453 53.564 56.048 -0.052 0.000 1.160 534 H CB -0.247 29.523 29.762 0.013 0.000 1.820 534 H HN 0.583 nan 8.280 nan 0.000 0.547 535 F N -0.890 119.168 119.950 0.180 0.000 3.054 535 F HA -0.287 4.241 4.527 0.002 0.000 0.264 535 F C 0.555 176.406 175.800 0.084 0.000 0.956 535 F CA 1.290 59.343 58.000 0.087 0.000 0.882 535 F CB -1.673 37.343 39.000 0.026 0.000 0.841 535 F HN 0.660 nan 8.300 nan 0.000 0.720 536 E N 0.000 120.311 120.200 0.185 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.474 56.400 0.123 0.000 0.976 536 E CB 0.000 29.742 29.700 0.070 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440