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 1ykm_1_B DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFNNG GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRERH KNDRYLAPLD PNFGGVGRXL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFENC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.299 177.300 -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 31.699 31.700 -0.002 0.000 0.726 302 A N -0.005 122.815 122.820 -0.002 0.000 2.316 302 A HA 0.679 5.000 4.320 0.001 0.000 0.284 302 A C 0.284 177.872 177.584 0.007 0.000 1.115 302 A CA 0.510 52.549 52.037 0.003 0.000 0.812 302 A CB 0.367 19.370 19.000 0.004 0.000 1.064 302 A HN 0.955 nan 8.150 nan 0.000 0.489 303 Q N 0.360 120.165 119.800 0.008 0.000 2.359 303 Q HA 0.541 4.882 4.340 0.001 0.000 0.275 303 Q C -0.785 175.220 176.000 0.010 0.000 1.082 303 Q CA -0.364 55.442 55.803 0.005 0.000 0.849 303 Q CB 0.960 29.696 28.738 -0.003 0.000 1.377 303 Q HN 0.800 nan 8.270 nan 0.000 0.452 304 D N -0.036 120.367 120.400 0.005 0.000 2.631 304 D HA 0.140 4.780 4.640 0.001 0.000 0.227 304 D C 0.185 176.473 176.300 -0.020 0.000 1.146 304 D CA 0.121 54.124 54.000 0.004 0.000 1.009 304 D CB -0.178 40.627 40.800 0.007 0.000 1.057 304 D HN 0.627 nan 8.370 nan 0.000 0.509 305 N N -0.676 118.005 118.700 -0.032 0.000 2.250 305 N HA 0.076 4.816 4.740 0.001 0.000 0.190 305 N C -0.163 175.281 175.510 -0.111 0.000 1.116 305 N CA -0.372 52.640 53.050 -0.063 0.000 0.881 305 N CB 0.657 39.111 38.487 -0.055 0.000 1.006 305 N HN -0.085 nan 8.380 nan 0.000 0.491 306 S N -0.018 115.609 115.700 -0.122 0.000 2.578 306 S HA 0.594 5.065 4.470 0.001 0.000 0.301 306 S C -0.682 173.735 174.600 -0.306 0.000 1.091 306 S CA -0.825 57.216 58.200 -0.263 0.000 1.032 306 S CB 1.701 64.691 63.200 -0.350 0.000 1.064 306 S HN 0.064 nan 8.310 nan 0.000 0.508 307 R N 0.816 121.036 120.500 -0.467 0.000 2.686 307 R HA 0.547 4.888 4.340 0.001 0.000 0.283 307 R C -1.731 174.225 176.300 -0.573 0.000 0.978 307 R CA -0.522 55.375 56.100 -0.338 0.000 0.897 307 R CB 1.130 31.311 30.300 -0.199 0.000 1.192 307 R HN 0.551 nan 8.270 nan 0.000 0.457 308 F N 0.467 120.432 119.950 0.025 0.000 2.495 308 F HA 0.354 4.881 4.527 0.001 0.000 0.327 308 F C 0.640 176.465 175.800 0.041 0.000 1.103 308 F CA -1.064 56.962 58.000 0.044 0.000 0.949 308 F CB 1.597 40.618 39.000 0.036 0.000 1.142 308 F HN 0.006 nan 8.300 nan 0.000 0.457 309 V N 4.864 124.894 119.914 0.193 0.000 2.617 309 V HA -0.076 4.045 4.120 0.001 0.000 0.304 309 V C 0.590 176.748 176.094 0.107 0.000 1.040 309 V CA -0.246 62.116 62.300 0.103 0.000 1.149 309 V CB -0.210 31.621 31.823 0.013 0.000 0.914 309 V HN 0.348 nan 8.190 nan 0.000 0.487 310 I N 5.168 125.784 120.570 0.077 0.000 2.710 310 I HA 0.107 4.278 4.170 0.001 0.000 0.286 310 I C 1.054 177.211 176.117 0.067 0.000 1.181 310 I CA 0.337 61.680 61.300 0.072 0.000 1.430 310 I CB -0.251 37.784 38.000 0.059 0.000 1.367 310 I HN 0.632 nan 8.210 nan 0.000 0.577 311 R N 3.303 123.852 120.500 0.082 0.000 2.537 311 R HA 0.007 4.348 4.340 0.001 0.000 0.280 311 R C -0.134 176.248 176.300 0.136 0.000 1.058 311 R CA -0.260 55.913 56.100 0.122 0.000 1.057 311 R CB 0.298 30.654 30.300 0.095 0.000 0.973 311 R HN 0.459 nan 8.270 nan 0.000 0.438 312 D N 2.558 123.067 120.400 0.182 0.000 2.411 312 D HA 0.052 4.692 4.640 0.001 0.000 0.225 312 D C 0.368 176.840 176.300 0.287 0.000 1.156 312 D CA -0.088 54.013 54.000 0.168 0.000 0.874 312 D CB 0.610 41.462 40.800 0.088 0.000 1.034 312 D HN 0.353 nan 8.370 nan 0.000 0.502 313 R N 2.633 123.258 120.500 0.209 0.000 2.328 313 R HA 0.099 4.440 4.340 0.001 0.000 0.200 313 R C 0.698 177.109 176.300 0.184 0.000 0.983 313 R CA 0.084 56.307 56.100 0.204 0.000 1.062 313 R CB 0.306 30.678 30.300 0.120 0.000 0.956 313 R HN 0.330 nan 8.270 nan 0.000 0.479 314 N N -0.643 118.171 118.700 0.191 0.000 2.322 314 N HA -0.080 4.660 4.740 0.001 0.000 0.181 314 N C 0.884 176.511 175.510 0.195 0.000 1.088 314 N CA 0.346 53.491 53.050 0.158 0.000 0.885 314 N CB 0.257 38.823 38.487 0.132 0.000 1.013 314 N HN 0.381 nan 8.380 nan 0.000 0.472 315 W N 1.779 123.090 121.300 0.019 0.000 2.526 315 W HA 0.032 4.692 4.660 -0.001 0.000 0.294 315 W C 0.355 176.827 176.519 -0.078 0.000 1.181 315 W CA 0.667 57.980 57.345 -0.053 0.000 1.373 315 W CB -0.080 29.313 29.460 -0.113 0.000 1.112 315 W HN -0.015 nan 8.180 nan 0.000 0.545 316 H N 1.470 120.648 119.070 0.181 0.000 2.679 316 H HA 0.111 4.668 4.556 0.002 0.000 0.369 316 H C -1.758 173.582 175.328 0.020 0.000 1.178 316 H CA -0.842 55.252 56.048 0.077 0.000 1.419 316 H CB 0.241 30.073 29.762 0.118 0.000 1.458 316 H HN -0.129 nan 8.280 nan 0.000 0.605 317 P HA 0.021 nan 4.420 nan 0.000 0.271 317 P C 0.054 177.413 177.300 0.098 0.000 1.218 317 P CA -0.352 62.794 63.100 0.078 0.000 0.780 317 P CB 1.193 32.935 31.700 0.070 0.000 0.901 318 K N 1.241 121.686 120.400 0.075 0.000 2.180 318 K HA 0.242 4.563 4.320 0.001 0.000 0.251 318 K C 1.507 178.150 176.600 0.071 0.000 1.014 318 K CA -0.200 56.128 56.287 0.069 0.000 0.913 318 K CB 0.319 32.851 32.500 0.054 0.000 1.008 318 K HN 0.448 nan 8.250 nan 0.000 0.490 319 A N 1.285 124.138 122.820 0.056 0.000 1.897 319 A HA -0.083 4.237 4.320 0.001 0.000 0.215 319 A C 0.800 178.408 177.584 0.041 0.000 1.181 319 A CA 0.923 52.989 52.037 0.048 0.000 0.620 319 A CB -0.098 18.922 19.000 0.032 0.000 0.821 319 A HN 0.412 nan 8.150 nan 0.000 0.443 320 L N 2.016 123.260 121.223 0.035 0.000 2.270 320 L HA 0.443 4.784 4.340 0.001 0.000 0.286 320 L C -0.220 176.674 176.870 0.040 0.000 1.059 320 L CA 0.496 55.351 54.840 0.025 0.000 0.839 320 L CB 0.766 42.834 42.059 0.016 0.000 1.221 320 L HN 0.221 nan 8.230 nan 0.000 0.431 321 T N 2.430 117.018 114.554 0.056 0.000 3.141 321 T HA 0.400 4.750 4.350 0.001 0.000 0.377 321 T C -1.962 172.787 174.700 0.083 0.000 1.258 321 T CA -1.559 60.589 62.100 0.081 0.000 1.263 321 T CB 0.970 69.915 68.868 0.129 0.000 1.066 321 T HN 0.330 nan 8.240 nan 0.000 0.546 322 P HA -0.188 nan 4.420 nan 0.000 0.219 322 P C 1.159 178.488 177.300 0.049 0.000 1.153 322 P CA 1.252 64.371 63.100 0.031 0.000 0.865 322 P CB 0.118 31.828 31.700 0.017 0.000 0.788 323 D N -2.676 117.767 120.400 0.072 0.000 2.218 323 D HA -0.148 4.492 4.640 0.001 0.000 0.204 323 D C 0.600 176.995 176.300 0.158 0.000 0.976 323 D CA 0.908 54.955 54.000 0.077 0.000 0.853 323 D CB -0.515 40.322 40.800 0.061 0.000 0.939 323 D HN 0.235 nan 8.370 nan 0.000 0.481 324 Y N 2.529 122.863 120.300 0.056 0.000 2.676 324 Y HA 0.165 4.716 4.550 0.001 0.000 0.338 324 Y C 1.096 177.044 175.900 0.079 0.000 1.057 324 Y CA -1.111 57.065 58.100 0.126 0.000 1.314 324 Y CB -0.217 38.333 38.460 0.151 0.000 1.164 324 Y HN -0.253 nan 8.280 nan 0.000 0.509 325 K N 1.522 121.978 120.400 0.094 0.000 2.127 325 K HA -0.177 4.143 4.320 0.001 0.000 0.208 325 K C 1.394 177.911 176.600 -0.139 0.000 1.047 325 K CA 2.205 58.467 56.287 -0.041 0.000 0.927 325 K CB -0.002 32.473 32.500 -0.042 0.000 0.716 325 K HN 0.549 nan 8.250 nan 0.000 0.450 326 T N 0.387 114.785 114.554 -0.260 0.000 3.072 326 T HA -0.080 4.271 4.350 0.001 0.000 0.266 326 T C 1.931 176.421 174.700 -0.349 0.000 1.127 326 T CA 1.225 63.159 62.100 -0.276 0.000 1.107 326 T CB -0.112 68.630 68.868 -0.210 0.000 0.910 326 T HN 0.338 nan 8.240 nan 0.000 0.513 327 S N 1.131 116.543 115.700 -0.480 0.000 2.489 327 S HA 0.059 4.530 4.470 0.001 0.000 0.228 327 S C 1.955 176.477 174.600 -0.130 0.000 0.995 327 S CA 0.093 58.118 58.200 -0.291 0.000 0.934 327 S CB -0.702 62.360 63.200 -0.230 0.000 0.771 327 S HN 0.508 nan 8.310 nan 0.000 0.522 328 I N 2.040 122.544 120.570 -0.110 0.000 2.142 328 I HA -0.120 4.051 4.170 0.001 0.000 0.240 328 I C 2.919 179.007 176.117 -0.047 0.000 1.078 328 I CA 1.507 62.771 61.300 -0.059 0.000 1.343 328 I CB -0.515 37.457 38.000 -0.048 0.000 1.046 328 I HN 0.465 nan 8.210 nan 0.000 0.405 329 A N 0.159 122.947 122.820 -0.054 0.000 2.218 329 A HA 0.085 4.406 4.320 0.001 0.000 0.209 329 A C 1.701 179.264 177.584 -0.036 0.000 1.168 329 A CA 0.340 52.355 52.037 -0.038 0.000 0.804 329 A CB -0.205 18.774 19.000 -0.034 0.000 0.834 329 A HN 0.333 nan 8.150 nan 0.000 0.482 330 R N 0.599 121.069 120.500 -0.050 0.000 2.767 330 R HA 0.195 4.535 4.340 0.001 0.000 0.377 330 R C -0.722 175.562 176.300 -0.028 0.000 1.151 330 R CA 0.347 56.424 56.100 -0.039 0.000 1.046 330 R CB 0.443 30.714 30.300 -0.048 0.000 1.404 330 R HN 0.436 nan 8.270 nan 0.000 0.580 331 S N 0.190 115.878 115.700 -0.021 0.000 2.557 331 S HA 0.520 4.991 4.470 0.001 0.000 0.291 331 S C -2.433 172.166 174.600 -0.002 0.000 1.116 331 S CA -1.581 56.615 58.200 -0.008 0.000 0.992 331 S CB 2.055 65.251 63.200 -0.007 0.000 1.028 331 S HN -0.017 nan 8.310 nan 0.000 0.484 332 P HA 0.290 nan 4.420 nan 0.000 0.271 332 P C 0.161 177.465 177.300 0.006 0.000 1.220 332 P CA -0.483 62.620 63.100 0.005 0.000 0.768 332 P CB 0.732 32.437 31.700 0.008 0.000 0.848 333 R N 0.734 121.237 120.500 0.005 0.000 2.161 333 R HA 0.071 4.412 4.340 0.001 0.000 0.213 333 R C 0.958 177.262 176.300 0.008 0.000 1.055 333 R CA 0.707 56.810 56.100 0.006 0.000 0.996 333 R CB 0.005 30.307 30.300 0.003 0.000 0.901 333 R HN 0.601 nan 8.270 nan 0.000 0.456 334 Q N 0.202 120.007 119.800 0.008 0.000 2.260 334 Q HA 0.410 4.751 4.340 0.001 0.000 0.238 334 Q C -0.337 175.670 176.000 0.012 0.000 0.948 334 Q CA -0.322 55.486 55.803 0.009 0.000 0.895 334 Q CB 1.163 29.906 28.738 0.009 0.000 1.218 334 Q HN 0.057 nan 8.270 nan 0.000 0.470 335 A N 1.885 124.712 122.820 0.013 0.000 2.371 335 A HA 0.375 4.695 4.320 0.001 0.000 0.257 335 A C 0.014 177.607 177.584 0.015 0.000 1.089 335 A CA -0.468 51.578 52.037 0.016 0.000 0.794 335 A CB 0.105 19.115 19.000 0.017 0.000 1.029 335 A HN 0.665 nan 8.150 nan 0.000 0.488 336 L N 1.911 123.144 121.223 0.017 0.000 2.453 336 L HA 0.170 4.511 4.340 0.001 0.000 0.272 336 L C -0.195 176.686 176.870 0.017 0.000 1.182 336 L CA -0.424 54.426 54.840 0.017 0.000 0.858 336 L CB 0.534 42.604 42.059 0.018 0.000 1.120 336 L HN 0.398 nan 8.230 nan 0.000 0.474 337 V N 2.655 122.579 119.914 0.016 0.000 2.432 337 V HA 0.099 4.220 4.120 0.001 0.000 0.271 337 V C 0.499 176.605 176.094 0.019 0.000 1.046 337 V CA -0.226 62.084 62.300 0.017 0.000 0.945 337 V CB 1.237 33.069 31.823 0.015 0.000 0.992 337 V HN 0.781 nan 8.190 nan 0.000 0.471 338 S N 6.482 122.194 115.700 0.021 0.000 2.528 338 S HA 0.595 5.066 4.470 0.001 0.000 0.277 338 S C -0.118 174.497 174.600 0.025 0.000 1.297 338 S CA -0.288 57.927 58.200 0.025 0.000 1.052 338 S CB 0.201 63.417 63.200 0.027 0.000 0.917 338 S HN 0.650 nan 8.310 nan 0.000 0.492 339 I N 1.181 121.767 120.570 0.027 0.000 2.730 339 I HA 0.687 4.857 4.170 0.001 0.000 0.298 339 I C -2.435 173.702 176.117 0.033 0.000 1.089 339 I CA -2.530 58.787 61.300 0.027 0.000 1.041 339 I CB 1.461 39.476 38.000 0.024 0.000 1.235 339 I HN 0.336 nan 8.210 nan 0.000 0.423 340 P HA 0.220 nan 4.420 nan 0.000 0.274 340 P C -1.153 176.173 177.300 0.044 0.000 1.231 340 P CA -0.322 62.802 63.100 0.039 0.000 0.790 340 P CB 0.809 32.530 31.700 0.035 0.000 0.951 341 Q N 0.649 120.481 119.800 0.054 0.000 2.297 341 Q HA 0.304 4.645 4.340 0.001 0.000 0.267 341 Q C 0.514 176.547 176.000 0.055 0.000 1.006 341 Q CA 0.033 55.877 55.803 0.068 0.000 0.896 341 Q CB 0.642 29.438 28.738 0.098 0.000 1.186 341 Q HN 0.600 nan 8.270 nan 0.000 0.392 342 S N 1.437 117.169 115.700 0.053 0.000 2.841 342 S HA 0.401 4.872 4.470 0.001 0.000 0.318 342 S C 0.715 175.344 174.600 0.048 0.000 1.127 342 S CA -0.902 57.323 58.200 0.041 0.000 0.883 342 S CB 0.457 63.675 63.200 0.031 0.000 1.271 342 S HN 0.731 nan 8.310 nan 0.000 0.567 343 I N 1.087 121.679 120.570 0.036 0.000 2.454 343 I HA -0.139 4.032 4.170 0.001 0.000 0.254 343 I C 1.999 178.138 176.117 0.036 0.000 1.156 343 I CA 1.178 62.500 61.300 0.036 0.000 1.433 343 I CB -0.296 37.718 38.000 0.023 0.000 1.082 343 I HN 0.718 nan 8.210 nan 0.000 0.432 344 S N 0.511 116.228 115.700 0.030 0.000 2.383 344 S HA -0.172 4.299 4.470 0.001 0.000 0.227 344 S C 1.655 176.270 174.600 0.024 0.000 1.026 344 S CA 1.484 59.698 58.200 0.022 0.000 0.981 344 S CB -0.101 63.110 63.200 0.018 0.000 0.818 344 S HN 0.503 nan 8.310 nan 0.000 0.472 345 E N 0.242 120.464 120.200 0.037 0.000 2.276 345 E HA 0.026 4.377 4.350 0.001 0.000 0.193 345 E C 2.054 178.690 176.600 0.060 0.000 0.983 345 E CA 0.998 57.420 56.400 0.036 0.000 0.861 345 E CB -0.119 29.609 29.700 0.046 0.000 0.817 345 E HN 0.599 nan 8.360 nan 0.000 0.485 346 T N -1.764 112.868 114.554 0.130 0.000 3.107 346 T HA 0.067 4.418 4.350 0.001 0.000 0.249 346 T C 0.889 175.729 174.700 0.233 0.000 1.096 346 T CA 0.281 62.552 62.100 0.285 0.000 1.012 346 T CB -0.353 68.679 68.868 0.273 0.000 0.977 346 T HN 0.122 nan 8.240 nan 0.000 0.527 347 T N -1.738 112.874 114.554 0.097 0.000 2.940 347 T HA 0.796 5.146 4.350 0.001 0.000 0.288 347 T C -0.006 174.698 174.700 0.008 0.000 1.045 347 T CA -0.483 61.652 62.100 0.059 0.000 1.018 347 T CB 1.940 70.828 68.868 0.034 0.000 1.151 347 T HN 0.546 nan 8.240 nan 0.000 0.529 348 G N 0.525 109.319 108.800 -0.010 0.000 2.523 348 G HA2 0.614 4.574 3.960 0.001 0.000 0.291 348 G HA3 0.614 4.574 3.960 0.001 0.000 0.291 348 G C -3.151 171.697 174.900 -0.088 0.000 1.450 348 G CA -1.112 43.965 45.100 -0.039 0.000 0.790 348 G HN 0.797 nan 8.290 nan 0.000 0.496 349 P HA 0.211 nan 4.420 nan 0.000 0.271 349 P C -1.035 175.964 177.300 -0.502 0.000 1.216 349 P CA -0.377 62.481 63.100 -0.403 0.000 0.776 349 P CB 1.220 32.557 31.700 -0.605 0.000 0.881 350 N N 2.232 120.641 118.700 -0.486 0.000 2.417 350 N HA 0.194 4.934 4.740 0.001 0.000 0.274 350 N C -0.730 174.536 175.510 -0.407 0.000 0.987 350 N CA -0.471 52.399 53.050 -0.300 0.000 0.912 350 N CB 0.515 38.913 38.487 -0.148 0.000 1.177 350 N HN 0.215 nan 8.380 nan 0.000 0.490 351 F N 1.533 121.506 119.950 0.038 0.000 2.730 351 F HA 0.227 4.755 4.527 0.001 0.000 0.295 351 F C 1.950 177.800 175.800 0.084 0.000 1.143 351 F CA -0.364 57.675 58.000 0.064 0.000 1.367 351 F CB 0.405 39.490 39.000 0.141 0.000 0.970 351 F HN 0.412 nan 8.300 nan 0.000 0.514 352 S N -0.830 114.911 115.700 0.068 0.000 2.382 352 S HA -0.207 4.263 4.470 0.001 0.000 0.228 352 S C 1.293 175.869 174.600 -0.039 0.000 1.027 352 S CA 1.354 59.536 58.200 -0.030 0.000 0.991 352 S CB -0.423 62.601 63.200 -0.294 0.000 0.823 352 S HN 0.584 nan 8.310 nan 0.000 0.469 353 H N -0.400 118.725 119.070 0.093 0.000 2.524 353 H HA 0.329 4.886 4.556 0.001 0.000 0.280 353 H C -0.146 175.158 175.328 -0.039 0.000 1.018 353 H CA -0.575 55.493 56.048 0.033 0.000 1.165 353 H CB 0.108 29.878 29.762 0.013 0.000 1.411 353 H HN 0.138 nan 8.280 nan 0.000 0.569 354 L N 1.597 122.794 121.223 -0.043 0.000 2.367 354 L HA 0.275 4.616 4.340 0.001 0.000 0.275 354 L C 0.855 177.397 176.870 -0.546 0.000 1.129 354 L CA -0.196 54.465 54.840 -0.297 0.000 0.839 354 L CB 0.744 42.551 42.059 -0.420 0.000 1.133 354 L HN 0.139 nan 8.230 nan 0.000 0.453 355 G N 5.234 113.836 108.800 -0.330 0.000 2.508 355 G HA2 0.253 4.213 3.960 0.001 0.000 0.301 355 G HA3 0.253 4.213 3.960 0.001 0.000 0.301 355 G C -0.563 174.190 174.900 -0.244 0.000 0.965 355 G CA -0.342 44.633 45.100 -0.209 0.000 1.339 355 G HN 0.438 nan 8.290 nan 0.000 0.455 356 F N 1.676 121.660 119.950 0.056 0.000 2.396 356 F HA 0.475 5.003 4.527 0.001 0.000 0.343 356 F C 1.254 177.082 175.800 0.046 0.000 1.104 356 F CA -0.428 57.606 58.000 0.057 0.000 1.161 356 F CB 1.362 40.402 39.000 0.067 0.000 1.146 356 F HN 0.485 nan 8.300 nan 0.000 0.522 357 G N 0.778 109.716 108.800 0.230 0.000 2.539 357 G HA2 0.402 4.362 3.960 0.001 0.000 0.258 357 G HA3 0.402 4.362 3.960 0.001 0.000 0.258 357 G C 0.760 175.725 174.900 0.109 0.000 1.202 357 G CA -0.189 44.982 45.100 0.119 0.000 0.851 357 G HN 0.915 nan 8.290 nan 0.000 0.556 358 A N 0.348 123.145 122.820 -0.039 0.000 1.978 358 A HA -0.083 4.238 4.320 0.001 0.000 0.220 358 A C 1.594 179.103 177.584 -0.125 0.000 1.170 358 A CA 1.391 53.346 52.037 -0.137 0.000 0.636 358 A CB -0.339 18.439 19.000 -0.370 0.000 0.810 358 A HN 0.653 nan 8.150 nan 0.000 0.448 359 H N -1.060 118.053 119.070 0.072 0.000 2.528 359 H HA 0.144 4.701 4.556 0.001 0.000 0.282 359 H C 0.352 175.657 175.328 -0.038 0.000 1.097 359 H CA -0.082 55.930 56.048 -0.061 0.000 1.121 359 H CB 0.013 29.758 29.762 -0.028 0.000 1.590 359 H HN 0.393 nan 8.280 nan 0.000 0.553 360 D N 0.534 121.045 120.400 0.185 0.000 2.182 360 D HA -0.144 4.497 4.640 0.001 0.000 0.201 360 D C 1.851 178.313 176.300 0.269 0.000 0.986 360 D CA 1.297 55.434 54.000 0.228 0.000 0.847 360 D CB 0.002 40.981 40.800 0.298 0.000 0.942 360 D HN 0.750 nan 8.370 nan 0.000 0.467 361 H N -2.434 116.770 119.070 0.223 0.000 2.563 361 H HA 0.217 4.773 4.556 0.001 0.000 0.264 361 H C -0.051 175.490 175.328 0.356 0.000 0.957 361 H CA -0.147 56.088 56.048 0.312 0.000 1.173 361 H CB 0.242 30.037 29.762 0.055 0.000 1.420 361 H HN -0.194 nan 8.280 nan 0.000 0.551 362 D N 1.031 121.314 120.400 -0.195 0.000 2.473 362 D HA 0.095 4.736 4.640 0.001 0.000 0.226 362 D C 0.251 176.578 176.300 0.045 0.000 1.089 362 D CA -0.519 53.428 54.000 -0.087 0.000 0.883 362 D CB 1.004 41.665 40.800 -0.231 0.000 1.029 362 D HN 0.206 nan 8.370 nan 0.000 0.517 363 L N 3.503 124.802 121.223 0.128 0.000 2.610 363 L HA 0.026 4.367 4.340 0.001 0.000 0.232 363 L C 1.867 178.867 176.870 0.217 0.000 1.149 363 L CA 0.414 55.331 54.840 0.127 0.000 0.872 363 L CB -0.171 41.984 42.059 0.159 0.000 0.992 363 L HN 0.411 nan 8.230 nan 0.000 0.447 364 L N -1.465 119.857 121.223 0.165 0.000 2.446 364 L HA 0.073 4.413 4.340 0.001 0.000 0.219 364 L C 1.601 178.515 176.870 0.073 0.000 1.116 364 L CA 1.376 56.304 54.840 0.147 0.000 0.844 364 L CB 0.020 42.133 42.059 0.091 0.000 0.970 364 L HN 0.200 nan 8.230 nan 0.000 0.457 365 L N -1.430 119.795 121.223 0.003 0.000 2.948 365 L HA 0.165 4.506 4.340 0.001 0.000 0.259 365 L C 1.307 178.173 176.870 -0.006 0.000 1.136 365 L CA 0.076 54.865 54.840 -0.085 0.000 0.959 365 L CB -0.094 41.734 42.059 -0.386 0.000 1.370 365 L HN 0.234 nan 8.230 nan 0.000 0.552 366 N N -0.020 118.721 118.700 0.068 0.000 2.521 366 N HA -0.148 4.592 4.740 0.001 0.000 0.188 366 N C 1.153 176.758 175.510 0.158 0.000 1.146 366 N CA 0.855 53.979 53.050 0.122 0.000 0.893 366 N CB -0.103 38.456 38.487 0.121 0.000 0.975 366 N HN 0.271 nan 8.380 nan 0.000 0.451 367 F N 0.850 120.785 119.950 -0.026 0.000 2.537 367 F HA 0.347 4.875 4.527 0.001 0.000 0.277 367 F C 0.175 175.972 175.800 -0.005 0.000 1.013 367 F CA -0.565 57.415 58.000 -0.033 0.000 1.332 367 F CB -0.264 38.697 39.000 -0.066 0.000 1.108 367 F HN 0.009 nan 8.300 nan 0.000 0.679 368 N N 1.981 120.728 118.700 0.079 0.000 2.661 368 N HA -0.274 4.467 4.740 0.001 0.000 0.304 368 N C -0.269 175.188 175.510 -0.088 0.000 1.273 368 N CA 0.572 53.627 53.050 0.008 0.000 0.684 368 N CB -0.259 38.227 38.487 -0.002 0.000 1.036 368 N HN 0.435 nan 8.380 nan 0.000 0.527 369 N N 2.061 120.738 118.700 -0.039 0.000 2.238 369 N HA 0.154 4.895 4.740 0.001 0.000 0.235 369 N C 0.835 176.337 175.510 -0.014 0.000 1.209 369 N CA 0.679 53.691 53.050 -0.064 0.000 0.879 369 N CB 1.111 39.558 38.487 -0.066 0.000 1.136 369 N HN 0.778 nan 8.380 nan 0.000 0.517 370 G N -0.408 108.393 108.800 0.002 0.000 2.559 370 G HA2 -0.013 3.948 3.960 0.001 0.000 0.202 370 G HA3 -0.013 3.948 3.960 0.001 0.000 0.202 370 G C 0.185 175.097 174.900 0.020 0.000 0.992 370 G CA -0.181 44.924 45.100 0.009 0.000 0.764 370 G HN 0.571 nan 8.290 nan 0.000 0.525 371 G N -1.025 107.795 108.800 0.034 0.000 2.490 371 G HA2 0.622 4.583 3.960 0.001 0.000 0.308 371 G HA3 0.622 4.583 3.960 0.001 0.000 0.308 371 G C -1.972 172.959 174.900 0.052 0.000 1.286 371 G CA -0.647 44.475 45.100 0.037 0.000 0.825 371 G HN 0.679 nan 8.290 nan 0.000 0.479 372 L N 1.431 122.681 121.223 0.046 0.000 2.343 372 L HA 0.614 4.955 4.340 0.001 0.000 0.275 372 L C -1.923 174.983 176.870 0.059 0.000 1.056 372 L CA -1.836 53.035 54.840 0.051 0.000 0.804 372 L CB 1.175 43.251 42.059 0.029 0.000 1.203 372 L HN 0.260 nan 8.230 nan 0.000 0.440 373 P HA 0.292 nan 4.420 nan 0.000 0.274 373 P C -0.713 176.564 177.300 -0.038 0.000 1.231 373 P CA -0.199 62.923 63.100 0.038 0.000 0.790 373 P CB 0.545 32.270 31.700 0.042 0.000 0.951 374 I N 1.305 121.834 120.570 -0.069 0.000 2.365 374 I HA 0.616 4.787 4.170 0.001 0.000 0.291 374 I C 0.913 176.945 176.117 -0.143 0.000 1.004 374 I CA 0.526 61.779 61.300 -0.079 0.000 1.311 374 I CB 0.657 38.625 38.000 -0.052 0.000 1.401 374 I HN 0.547 nan 8.210 nan 0.000 0.491 375 G N 4.518 113.245 108.800 -0.122 0.000 2.361 375 G HA2 0.026 3.987 3.960 0.001 0.000 0.305 375 G HA3 0.026 3.987 3.960 0.001 0.000 0.305 375 G C -1.442 173.389 174.900 -0.114 0.000 1.367 375 G CA -1.024 43.987 45.100 -0.149 0.000 0.951 375 G HN 0.550 nan 8.290 nan 0.000 0.615 376 E N 0.850 120.981 120.200 -0.115 0.000 2.220 376 E HA 0.282 4.633 4.350 0.001 0.000 0.272 376 E C 0.304 176.872 176.600 -0.054 0.000 1.099 376 E CA -0.110 56.245 56.400 -0.075 0.000 0.907 376 E CB 0.634 30.285 29.700 -0.082 0.000 1.022 376 E HN 0.385 nan 8.360 nan 0.000 0.428 377 R N 3.633 124.122 120.500 -0.018 0.000 2.404 377 R HA 0.219 4.560 4.340 0.001 0.000 0.315 377 R C 0.250 176.587 176.300 0.062 0.000 1.032 377 R CA 0.162 56.272 56.100 0.017 0.000 0.992 377 R CB -0.358 29.955 30.300 0.023 0.000 0.959 377 R HN 0.528 nan 8.270 nan 0.000 0.428 378 I N -0.886 119.745 120.570 0.101 0.000 2.934 378 I HA 0.579 4.750 4.170 0.001 0.000 0.306 378 I C -0.638 175.609 176.117 0.216 0.000 1.110 378 I CA -1.352 60.058 61.300 0.183 0.000 1.019 378 I CB 2.028 40.188 38.000 0.267 0.000 1.227 378 I HN 0.359 nan 8.210 nan 0.000 0.434 379 I N 3.785 124.502 120.570 0.244 0.000 2.404 379 I HA 0.452 4.622 4.170 0.001 0.000 0.293 379 I C -0.826 175.485 176.117 0.323 0.000 0.992 379 I CA -1.037 60.412 61.300 0.248 0.000 1.149 379 I CB 2.107 40.206 38.000 0.166 0.000 1.315 379 I HN 0.308 nan 8.210 nan 0.000 0.446 380 V N 6.051 126.200 119.914 0.392 0.000 2.334 380 V HA 0.746 4.867 4.120 0.001 0.000 0.281 380 V C 0.114 176.435 176.094 0.377 0.000 1.016 380 V CA -0.272 62.305 62.300 0.462 0.000 0.832 380 V CB 1.121 33.303 31.823 0.597 0.000 0.999 380 V HN 0.844 nan 8.190 nan 0.000 0.439 381 A N 3.711 126.623 122.820 0.153 0.000 2.479 381 A HA 1.087 5.407 4.320 0.001 0.000 0.296 381 A C 0.049 177.449 177.584 -0.307 0.000 1.121 381 A CA -0.077 51.839 52.037 -0.202 0.000 0.743 381 A CB 2.243 21.185 19.000 -0.097 0.000 1.323 381 A HN 1.398 nan 8.150 nan 0.000 0.415 382 G N -0.435 107.996 108.800 -0.616 0.000 2.325 382 G HA2 0.522 4.483 3.960 0.001 0.000 0.295 382 G HA3 0.522 4.483 3.960 0.001 0.000 0.295 382 G C -1.586 173.201 174.900 -0.187 0.000 1.274 382 G CA -0.678 44.267 45.100 -0.259 0.000 0.857 382 G HN 0.784 nan 8.290 nan 0.000 0.499 383 R N -0.832 119.613 120.500 -0.092 0.000 2.686 383 R HA 0.659 4.999 4.340 0.001 0.000 0.283 383 R C -1.359 174.904 176.300 -0.061 0.000 0.978 383 R CA -0.613 55.342 56.100 -0.243 0.000 0.897 383 R CB 2.340 32.304 30.300 -0.559 0.000 1.192 383 R HN 0.393 nan 8.270 nan 0.000 0.457 384 V N 5.381 125.275 119.914 -0.034 0.000 2.328 384 V HA 0.333 4.453 4.120 0.001 0.000 0.278 384 V C 0.058 176.121 176.094 -0.051 0.000 1.021 384 V CA -0.532 61.761 62.300 -0.012 0.000 0.838 384 V CB 1.064 32.915 31.823 0.045 0.000 0.999 384 V HN 0.564 nan 8.190 nan 0.000 0.447 385 V N 1.645 121.526 119.914 -0.056 0.000 3.113 385 V HA 0.842 4.963 4.120 0.001 0.000 0.316 385 V C -0.440 175.652 176.094 -0.002 0.000 1.125 385 V CA -0.832 61.447 62.300 -0.036 0.000 1.026 385 V CB 2.236 34.026 31.823 -0.055 0.000 1.080 385 V HN 0.736 nan 8.190 nan 0.000 0.444 386 D N 0.479 120.899 120.400 0.033 0.000 2.529 386 D HA 0.251 4.892 4.640 0.001 0.000 0.273 386 D C 0.723 177.026 176.300 0.004 0.000 1.197 386 D CA -0.458 53.577 54.000 0.058 0.000 1.070 386 D CB 1.090 41.976 40.800 0.144 0.000 1.134 386 D HN 0.609 nan 8.370 nan 0.000 0.590 387 Q N -1.379 118.385 119.800 -0.060 0.000 2.364 387 Q HA -0.113 4.227 4.340 0.001 0.000 0.207 387 Q C 1.006 176.846 176.000 -0.266 0.000 0.970 387 Q CA 1.050 56.730 55.803 -0.205 0.000 0.888 387 Q CB -0.242 28.308 28.738 -0.314 0.000 0.951 387 Q HN 0.532 nan 8.270 nan 0.000 0.469 388 Y N -1.098 119.192 120.300 -0.017 0.000 2.511 388 Y HA 0.142 4.692 4.550 0.001 0.000 0.279 388 Y C 1.581 177.468 175.900 -0.022 0.000 1.157 388 Y CA 0.342 58.429 58.100 -0.020 0.000 1.300 388 Y CB 0.796 39.245 38.460 -0.018 0.000 1.052 388 Y HN 0.199 nan 8.280 nan 0.000 0.529 389 G N 0.606 109.458 108.800 0.088 0.000 2.157 389 G HA2 -0.299 3.661 3.960 0.001 0.000 0.239 389 G HA3 -0.299 3.661 3.960 0.001 0.000 0.239 389 G C 0.247 175.171 174.900 0.040 0.000 0.982 389 G CA -0.092 45.032 45.100 0.041 0.000 0.650 389 G HN 0.294 nan 8.290 nan 0.000 0.527 390 K N 1.263 121.706 120.400 0.071 0.000 2.276 390 K HA 0.460 4.781 4.320 0.001 0.000 0.283 390 K C -2.288 174.326 176.600 0.023 0.000 1.044 390 K CA -1.802 54.513 56.287 0.046 0.000 0.944 390 K CB 0.965 33.502 32.500 0.062 0.000 1.012 390 K HN 0.036 nan 8.250 nan 0.000 0.472 391 P HA -0.021 nan 4.420 nan 0.000 0.269 391 P C -1.114 176.189 177.300 0.004 0.000 1.215 391 P CA -0.380 62.703 63.100 -0.028 0.000 0.780 391 P CB 0.685 32.359 31.700 -0.043 0.000 0.898 392 V N 4.645 124.562 119.914 0.004 0.000 2.275 392 V HA 0.274 4.394 4.120 0.001 0.000 0.272 392 V C -1.859 174.256 176.094 0.035 0.000 1.028 392 V CA -1.677 60.644 62.300 0.036 0.000 0.810 392 V CB 0.713 32.566 31.823 0.051 0.000 1.043 392 V HN 0.575 nan 8.190 nan 0.000 0.453 393 P HA 0.282 nan 4.420 nan 0.000 0.279 393 P C -0.082 177.249 177.300 0.051 0.000 1.252 393 P CA -0.335 62.788 63.100 0.039 0.000 0.811 393 P CB 0.527 32.246 31.700 0.033 0.000 1.035 394 N N -2.484 116.247 118.700 0.052 0.000 2.721 394 N HA -0.153 4.587 4.740 0.001 0.000 0.249 394 N C -0.292 175.284 175.510 0.109 0.000 1.072 394 N CA 0.864 53.954 53.050 0.067 0.000 0.710 394 N CB -1.597 36.919 38.487 0.049 0.000 0.993 394 N HN 0.461 nan 8.380 nan 0.000 0.547 395 T N 0.210 114.829 114.554 0.107 0.000 2.902 395 T HA 0.542 4.892 4.350 0.001 0.000 0.283 395 T C -0.442 174.343 174.700 0.142 0.000 1.009 395 T CA -0.725 61.463 62.100 0.147 0.000 1.051 395 T CB 1.016 69.953 68.868 0.115 0.000 0.999 395 T HN 0.213 nan 8.240 nan 0.000 0.474 396 L N 5.817 127.153 121.223 0.187 0.000 2.281 396 L HA 0.564 4.905 4.340 0.001 0.000 0.285 396 L C -0.957 175.944 176.870 0.052 0.000 1.074 396 L CA 0.020 54.911 54.840 0.085 0.000 0.817 396 L CB 0.585 42.583 42.059 -0.101 0.000 1.168 396 L HN 0.369 nan 8.230 nan 0.000 0.434 397 V N 5.458 125.404 119.914 0.052 0.000 2.384 397 V HA 0.481 4.601 4.120 0.001 0.000 0.287 397 V C -0.211 175.959 176.094 0.127 0.000 1.020 397 V CA -0.659 61.687 62.300 0.078 0.000 0.850 397 V CB 1.389 33.227 31.823 0.024 0.000 0.987 397 V HN 0.762 nan 8.190 nan 0.000 0.436 398 E N 4.920 125.144 120.200 0.039 0.000 2.212 398 E HA 0.803 5.154 4.350 0.001 0.000 0.268 398 E C -0.802 175.685 176.600 -0.189 0.000 0.902 398 E CA -0.844 55.561 56.400 0.008 0.000 0.779 398 E CB 2.466 32.202 29.700 0.059 0.000 1.172 398 E HN 0.733 nan 8.360 nan 0.000 0.409 399 M N 0.571 119.992 119.600 -0.300 0.000 2.531 399 M HA 0.735 5.215 4.480 0.001 0.000 0.286 399 M C -1.943 174.325 176.300 -0.053 0.000 1.232 399 M CA -0.673 54.318 55.300 -0.514 0.000 0.877 399 M CB 1.285 33.075 32.600 -1.349 0.000 1.726 399 M HN 0.562 nan 8.290 nan 0.000 0.463 400 W N 0.971 122.103 121.300 -0.280 0.000 3.167 400 W HA 0.843 5.505 4.660 0.002 0.000 0.324 400 W C -1.757 174.750 176.519 -0.021 0.000 1.230 400 W CA -0.459 56.789 57.345 -0.161 0.000 1.184 400 W CB 0.873 30.242 29.460 -0.151 0.000 1.414 400 W HN 1.179 nan 8.180 nan 0.000 0.551 401 Q N 1.688 121.567 119.800 0.133 0.000 2.737 401 Q HA 0.814 5.154 4.340 0.001 0.000 0.307 401 Q C -1.343 174.751 176.000 0.156 0.000 0.905 401 Q CA -1.241 54.616 55.803 0.090 0.000 0.753 401 Q CB 1.552 30.321 28.738 0.052 0.000 1.463 401 Q HN 0.901 nan 8.270 nan 0.000 0.455 402 A N 0.889 123.780 122.820 0.118 0.000 2.242 402 A HA 0.612 4.933 4.320 0.001 0.000 0.304 402 A C -0.271 177.433 177.584 0.200 0.000 1.100 402 A CA -0.146 51.971 52.037 0.134 0.000 0.860 402 A CB 0.157 19.218 19.000 0.101 0.000 1.168 402 A HN 0.827 nan 8.150 nan 0.000 0.503 403 N N -0.718 118.069 118.700 0.145 0.000 2.443 403 N HA 0.395 5.135 4.740 0.001 0.000 0.294 403 N C 0.893 176.338 175.510 -0.110 0.000 1.289 403 N CA 0.205 53.234 53.050 -0.036 0.000 0.966 403 N CB -0.066 38.437 38.487 0.026 0.000 1.122 403 N HN 0.603 nan 8.380 nan 0.000 0.569 404 A N -1.549 121.156 122.820 -0.192 0.000 2.070 404 A HA 0.066 4.387 4.320 0.001 0.000 0.220 404 A C 1.767 179.333 177.584 -0.029 0.000 1.159 404 A CA 1.614 53.570 52.037 -0.136 0.000 0.656 404 A CB -1.405 17.502 19.000 -0.154 0.000 0.800 404 A HN 0.812 nan 8.150 nan 0.000 0.453 405 G N -2.565 106.249 108.800 0.022 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 1.054 176.115 174.900 0.269 0.000 1.159 405 G CA 0.478 45.643 45.100 0.108 0.000 0.760 405 G HN 1.579 nan 8.290 nan 0.000 0.550 406 G N -0.413 108.531 108.800 0.239 0.000 2.157 406 G HA2 -0.243 3.718 3.960 0.001 0.000 0.239 406 G HA3 -0.243 3.718 3.960 0.001 0.000 0.239 406 G C 0.353 175.410 174.900 0.262 0.000 0.982 406 G CA 0.189 45.504 45.100 0.357 0.000 0.650 406 G HN 0.670 nan 8.290 nan 0.000 0.527 407 R N 1.268 121.881 120.500 0.189 0.000 2.297 407 R HA 0.621 4.962 4.340 0.001 0.000 0.308 407 R C 0.076 176.397 176.300 0.036 0.000 1.029 407 R CA -0.279 55.888 56.100 0.110 0.000 0.929 407 R CB 0.416 30.760 30.300 0.073 0.000 1.046 407 R HN 0.415 nan 8.270 nan 0.000 0.461 408 E N 2.624 122.807 120.200 -0.028 0.000 2.204 408 E HA 0.248 4.599 4.350 0.001 0.000 0.276 408 E C -0.599 176.007 176.600 0.009 0.000 0.974 408 E CA -0.890 55.501 56.400 -0.016 0.000 0.815 408 E CB 1.616 31.275 29.700 -0.069 0.000 1.119 408 E HN 0.338 nan 8.360 nan 0.000 0.393 409 R N 3.237 123.732 120.500 -0.009 0.000 3.268 409 R HA 0.041 4.382 4.340 0.001 0.000 0.217 409 R C -0.826 175.491 176.300 0.028 0.000 1.568 409 R CA 0.203 56.283 56.100 -0.033 0.000 1.322 409 R CB -0.345 29.863 30.300 -0.153 0.000 1.280 409 R HN 0.441 nan 8.270 nan 0.000 0.667 410 H N 1.042 120.079 119.070 -0.055 0.000 3.046 410 H HA 0.132 4.688 4.556 0.001 0.000 0.363 410 H C -0.101 175.209 175.328 -0.030 0.000 1.203 410 H CA -0.629 55.391 56.048 -0.048 0.000 1.169 410 H CB 1.662 31.392 29.762 -0.054 0.000 1.851 410 H HN 0.158 nan 8.280 nan 0.000 0.546 411 K N 1.644 122.056 120.400 0.020 0.000 2.147 411 K HA -0.054 4.267 4.320 0.001 0.000 0.205 411 K C 1.365 178.060 176.600 0.158 0.000 1.049 411 K CA 1.702 58.026 56.287 0.062 0.000 0.936 411 K CB 0.012 32.494 32.500 -0.030 0.000 0.722 411 K HN 0.529 nan 8.250 nan 0.000 0.446 412 N N 0.405 119.303 118.700 0.329 0.000 2.494 412 N HA -0.086 4.654 4.740 0.001 0.000 0.182 412 N C -0.249 175.303 175.510 0.069 0.000 1.076 412 N CA 0.057 53.198 53.050 0.153 0.000 0.908 412 N CB 0.148 38.695 38.487 0.100 0.000 0.967 412 N HN 0.087 nan 8.380 nan 0.000 0.449 413 D N 1.059 121.501 120.400 0.071 0.000 2.402 413 D HA 0.075 4.715 4.640 0.001 0.000 0.235 413 D C 0.147 176.483 176.300 0.061 0.000 1.226 413 D CA -0.171 53.846 54.000 0.029 0.000 0.918 413 D CB 0.371 41.166 40.800 -0.009 0.000 1.043 413 D HN -0.083 nan 8.370 nan 0.000 0.506 414 R N 3.092 123.635 120.500 0.072 0.000 2.480 414 R HA 0.042 4.382 4.340 0.001 0.000 0.277 414 R C -0.118 176.253 176.300 0.118 0.000 1.008 414 R CA -0.604 55.541 56.100 0.076 0.000 1.090 414 R CB -1.093 29.243 30.300 0.059 0.000 1.234 414 R HN 0.429 nan 8.270 nan 0.000 0.549 415 Y N 2.384 122.679 120.300 -0.008 0.000 2.620 415 Y HA -0.067 4.484 4.550 0.001 0.000 0.330 415 Y C 1.599 177.510 175.900 0.018 0.000 1.186 415 Y CA -0.764 57.337 58.100 0.003 0.000 1.467 415 Y CB 0.696 39.152 38.460 -0.008 0.000 1.262 415 Y HN 0.149 nan 8.280 nan 0.000 0.550 416 L N 3.499 124.550 121.223 -0.286 0.000 2.633 416 L HA 0.250 4.590 4.340 0.001 0.000 0.235 416 L C 0.726 177.337 176.870 -0.430 0.000 1.163 416 L CA 0.526 55.186 54.840 -0.300 0.000 0.859 416 L CB -0.774 41.202 42.059 -0.137 0.000 0.973 416 L HN 0.615 nan 8.230 nan 0.000 0.451 417 A N 2.161 124.505 122.820 -0.793 0.000 2.409 417 A HA 0.534 4.855 4.320 0.001 0.000 0.262 417 A C -2.019 175.434 177.584 -0.220 0.000 1.113 417 A CA -1.332 50.425 52.037 -0.467 0.000 0.790 417 A CB -0.318 18.404 19.000 -0.462 0.000 1.046 417 A HN 0.226 nan 8.150 nan 0.000 0.496 418 P HA 0.181 nan 4.420 nan 0.000 0.272 418 P C -0.409 176.876 177.300 -0.025 0.000 1.230 418 P CA -0.126 62.939 63.100 -0.058 0.000 0.788 418 P CB 0.643 32.320 31.700 -0.039 0.000 0.949 419 L N 1.115 122.336 121.223 -0.004 0.000 2.418 419 L HA 0.234 4.574 4.340 0.001 0.000 0.265 419 L C 1.010 177.900 176.870 0.032 0.000 1.143 419 L CA -0.116 54.735 54.840 0.017 0.000 0.809 419 L CB 0.232 42.303 42.059 0.020 0.000 1.124 419 L HN 0.364 nan 8.230 nan 0.000 0.456 420 D N 3.136 123.569 120.400 0.055 0.000 2.329 420 D HA 0.182 4.823 4.640 0.001 0.000 0.232 420 D C -1.619 174.754 176.300 0.120 0.000 1.088 420 D CA -1.925 52.122 54.000 0.079 0.000 0.835 420 D CB 1.794 42.647 40.800 0.089 0.000 1.078 420 D HN 0.219 nan 8.370 nan 0.000 0.495 421 P HA -0.095 nan 4.420 nan 0.000 0.223 421 P C 0.026 177.522 177.300 0.328 0.000 1.144 421 P CA 0.863 64.085 63.100 0.203 0.000 0.783 421 P CB 0.387 32.164 31.700 0.129 0.000 0.771 422 N N -1.937 116.934 118.700 0.284 0.000 2.214 422 N HA 0.188 4.928 4.740 0.001 0.000 0.214 422 N C -0.592 175.168 175.510 0.416 0.000 1.132 422 N CA -0.274 52.985 53.050 0.349 0.000 0.856 422 N CB 0.102 38.711 38.487 0.204 0.000 1.020 422 N HN 0.088 nan 8.380 nan 0.000 0.509 423 F N -0.646 119.329 119.950 0.042 0.000 2.539 423 F HA 0.545 5.073 4.527 0.001 0.000 0.318 423 F C 0.965 176.373 175.800 -0.655 0.000 1.135 423 F CA -0.864 57.035 58.000 -0.168 0.000 0.915 423 F CB 1.566 40.503 39.000 -0.105 0.000 1.176 423 F HN -0.074 nan 8.300 nan 0.000 0.440 424 G N 1.688 109.719 108.800 -1.281 0.000 2.662 424 G HA2 0.363 4.323 3.960 0.001 0.000 0.207 424 G HA3 0.363 4.323 3.960 0.001 0.000 0.207 424 G C 0.949 175.282 174.900 -0.946 0.000 1.154 424 G CA 0.257 44.602 45.100 -1.258 0.000 0.837 424 G HN 1.610 nan 8.290 nan 0.000 0.580 425 G N -1.184 106.897 108.800 -1.198 0.000 2.131 425 G HA2 -0.044 3.917 3.960 0.001 0.000 0.201 425 G HA3 -0.044 3.917 3.960 0.001 0.000 0.201 425 G C -0.190 174.544 174.900 -0.277 0.000 1.000 425 G CA 0.011 44.675 45.100 -0.727 0.000 0.680 425 G HN 1.051 nan 8.290 nan 0.000 0.514 426 V N -0.432 119.328 119.914 -0.256 0.000 2.604 426 V HA 0.976 5.096 4.120 0.001 0.000 0.305 426 V C 0.609 176.657 176.094 -0.077 0.000 1.043 426 V CA -0.085 62.150 62.300 -0.108 0.000 0.888 426 V CB 1.840 33.610 31.823 -0.088 0.000 0.995 426 V HN 1.221 nan 8.190 nan 0.000 0.429 427 G N 3.426 112.187 108.800 -0.065 0.000 2.718 427 G HA2 0.837 4.798 3.960 0.001 0.000 0.295 427 G HA3 0.837 4.798 3.960 0.001 0.000 0.295 427 G C -1.258 173.707 174.900 0.107 0.000 1.421 427 G CA -0.893 44.214 45.100 0.011 0.000 0.902 427 G HN 0.917 nan 8.290 nan 0.000 0.501 431 T N -0.335 114.209 114.554 -0.016 0.000 2.926 431 T HA 0.493 4.844 4.350 0.001 0.000 0.307 431 T C 0.162 174.876 174.700 0.023 0.000 1.059 431 T CA -0.102 62.021 62.100 0.039 0.000 1.122 431 T CB 0.649 69.566 68.868 0.081 0.000 0.972 431 T HN 0.664 nan 8.240 nan 0.000 0.545 432 D N 1.587 122.013 120.400 0.043 0.000 2.425 432 D HA 0.182 4.822 4.640 0.001 0.000 0.274 432 D C 1.414 177.746 176.300 0.054 0.000 1.242 432 D CA -0.670 53.355 54.000 0.041 0.000 1.060 432 D CB -0.370 40.459 40.800 0.048 0.000 1.112 432 D HN 0.395 nan 8.370 nan 0.000 0.561 433 S N -1.067 114.666 115.700 0.054 0.000 2.399 433 S HA -0.129 4.341 4.470 0.001 0.000 0.231 433 S C 0.979 175.613 174.600 0.058 0.000 1.022 433 S CA 1.180 59.410 58.200 0.050 0.000 0.983 433 S CB -0.303 62.923 63.200 0.044 0.000 0.803 433 S HN 0.482 nan 8.310 nan 0.000 0.480 434 D N 0.024 120.484 120.400 0.099 0.000 2.339 434 D HA 0.231 4.872 4.640 0.001 0.000 0.217 434 D C 1.302 177.573 176.300 -0.048 0.000 1.050 434 D CA 0.588 54.647 54.000 0.098 0.000 0.856 434 D CB 0.461 41.423 40.800 0.270 0.000 0.922 434 D HN 0.498 nan 8.370 nan 0.000 0.518 435 G N 0.964 109.750 108.800 -0.024 0.000 2.141 435 G HA2 -0.286 3.675 3.960 0.001 0.000 0.242 435 G HA3 -0.286 3.675 3.960 0.001 0.000 0.242 435 G C -0.041 174.785 174.900 -0.125 0.000 0.982 435 G CA -0.228 44.818 45.100 -0.089 0.000 0.662 435 G HN 0.307 nan 8.290 nan 0.000 0.527 436 Y N 0.033 120.350 120.300 0.028 0.000 2.301 436 Y HA 0.586 5.136 4.550 0.001 0.000 0.325 436 Y C 0.699 176.608 175.900 0.015 0.000 1.203 436 Y CA -0.157 57.936 58.100 -0.011 0.000 1.255 436 Y CB 0.770 39.188 38.460 -0.070 0.000 1.232 436 Y HN 0.432 nan 8.280 nan 0.000 0.501 437 Y N -0.901 119.470 120.300 0.117 0.000 2.605 437 Y HA 0.837 5.388 4.550 0.001 0.000 0.343 437 Y C -1.038 174.825 175.900 -0.062 0.000 1.036 437 Y CA -1.569 56.501 58.100 -0.051 0.000 1.065 437 Y CB 1.727 40.155 38.460 -0.053 0.000 1.288 437 Y HN 0.463 nan 8.280 nan 0.000 0.481 438 S N 1.223 116.802 115.700 -0.202 0.000 2.543 438 S HA 0.780 5.251 4.470 0.001 0.000 0.273 438 S C -1.825 172.653 174.600 -0.203 0.000 1.152 438 S CA -0.731 57.377 58.200 -0.152 0.000 0.910 438 S CB 0.852 64.004 63.200 -0.079 0.000 1.105 438 S HN 0.663 nan 8.310 nan 0.000 0.465 439 F N 0.871 121.011 119.950 0.317 0.000 2.576 439 F HA 0.675 5.203 4.527 0.001 0.000 0.313 439 F C 0.330 176.276 175.800 0.243 0.000 1.078 439 F CA -0.846 57.336 58.000 0.303 0.000 0.921 439 F CB 2.278 41.456 39.000 0.296 0.000 1.232 439 F HN 0.620 nan 8.300 nan 0.000 0.459 440 R N 1.630 122.378 120.500 0.412 0.000 2.439 440 R HA 0.667 5.007 4.340 0.001 0.000 0.310 440 R C -1.091 175.365 176.300 0.261 0.000 0.955 440 R CA -0.047 56.217 56.100 0.273 0.000 0.853 440 R CB 1.913 32.326 30.300 0.187 0.000 1.171 440 R HN 0.876 nan 8.270 nan 0.000 0.449 441 T N 3.149 117.846 114.554 0.238 0.000 2.645 441 T HA 0.497 4.848 4.350 0.001 0.000 0.300 441 T C -1.140 173.631 174.700 0.118 0.000 1.210 441 T CA -0.708 61.534 62.100 0.237 0.000 1.034 441 T CB 0.854 69.881 68.868 0.264 0.000 1.537 441 T HN 0.543 nan 8.240 nan 0.000 0.492 442 I N -0.130 120.438 120.570 -0.003 0.000 2.607 442 I HA 0.662 4.833 4.170 0.001 0.000 0.305 442 I C -0.087 175.931 176.117 -0.166 0.000 0.995 442 I CA -1.101 60.101 61.300 -0.164 0.000 1.148 442 I CB 1.316 39.080 38.000 -0.392 0.000 1.323 442 I HN 0.500 nan 8.210 nan 0.000 0.461 443 K N 5.763 126.039 120.400 -0.208 0.000 2.412 443 K HA 0.294 4.614 4.320 0.001 0.000 0.284 443 K C -2.225 174.191 176.600 -0.306 0.000 1.046 443 K CA -1.438 54.638 56.287 -0.352 0.000 0.999 443 K CB 0.464 32.677 32.500 -0.479 0.000 0.941 443 K HN 0.479 nan 8.250 nan 0.000 0.474 444 P HA 0.082 nan 4.420 nan 0.000 0.274 444 P C -0.323 176.898 177.300 -0.131 0.000 1.231 444 P CA -0.382 62.634 63.100 -0.140 0.000 0.790 444 P CB 1.083 32.738 31.700 -0.074 0.000 0.951 445 G N 1.598 110.380 108.800 -0.030 0.000 2.434 445 G HA2 0.553 4.514 3.960 0.001 0.000 0.330 445 G HA3 0.553 4.514 3.960 0.001 0.000 0.330 445 G C -2.775 172.201 174.900 0.127 0.000 1.155 445 G CA -1.672 43.446 45.100 0.030 0.000 0.917 445 G HN 0.286 nan 8.290 nan 0.000 0.493 446 P HA 0.328 nan 4.420 nan 0.000 0.272 446 P C -1.264 176.242 177.300 0.344 0.000 1.240 446 P CA 0.069 63.276 63.100 0.179 0.000 0.791 446 P CB 0.467 32.288 31.700 0.202 0.000 0.978 447 Y N -1.681 118.738 120.300 0.197 0.000 2.544 447 Y HA 0.704 5.255 4.550 0.002 0.000 0.342 447 Y C -3.135 172.557 175.900 -0.347 0.000 1.062 447 Y CA -3.298 54.719 58.100 -0.138 0.000 1.023 447 Y CB 0.538 38.869 38.460 -0.214 0.000 1.308 447 Y HN 0.200 nan 8.280 nan 0.000 0.457 448 P HA 0.307 nan 4.420 nan 0.000 0.281 448 P C -1.262 175.981 177.300 -0.095 0.000 1.264 448 P CA 0.001 62.585 63.100 -0.861 0.000 0.824 448 P CB 1.703 32.527 31.700 -1.460 0.000 1.092 449 W N -0.386 120.700 121.300 -0.357 0.000 3.363 449 W HA 0.387 5.047 4.660 0.000 0.000 0.306 449 W C -1.158 175.284 176.519 -0.128 0.000 1.253 449 W CA -1.093 56.167 57.345 -0.141 0.000 1.195 449 W CB 0.356 29.812 29.460 -0.006 0.000 1.366 449 W HN 0.231 nan 8.180 nan 0.000 0.551 450 R N 2.879 123.331 120.500 -0.080 0.000 2.441 450 R HA 0.136 4.477 4.340 0.001 0.000 0.300 450 R C -0.221 175.880 176.300 -0.332 0.000 1.284 450 R CA 0.267 56.246 56.100 -0.200 0.000 1.069 450 R CB 0.204 30.461 30.300 -0.072 0.000 1.087 450 R HN 0.569 nan 8.270 nan 0.000 0.519 451 N N 1.143 119.472 118.700 -0.618 0.000 3.158 451 N HA 0.128 4.868 4.740 0.001 0.000 0.190 451 N C 0.350 175.609 175.510 -0.418 0.000 1.508 451 N CA 0.322 52.977 53.050 -0.657 0.000 1.199 451 N CB 0.263 37.910 38.487 -1.401 0.000 1.004 451 N HN 0.389 nan 8.380 nan 0.000 0.660 452 G N -0.214 108.320 108.800 -0.443 0.000 2.547 452 G HA2 0.361 4.322 3.960 0.001 0.000 0.291 452 G HA3 0.361 4.322 3.960 0.001 0.000 0.291 452 G C -1.847 172.918 174.900 -0.225 0.000 1.211 452 G CA -0.771 44.179 45.100 -0.249 0.000 0.950 452 G HN 0.306 nan 8.290 nan 0.000 0.504 453 P HA 0.002 nan 4.420 nan 0.000 0.226 453 P C 0.494 177.746 177.300 -0.079 0.000 1.153 453 P CA 0.981 64.022 63.100 -0.098 0.000 0.777 453 P CB 0.386 32.055 31.700 -0.052 0.000 0.794 454 N N -0.310 118.355 118.700 -0.058 0.000 2.646 454 N HA 0.076 4.816 4.740 0.001 0.000 0.296 454 N C -1.438 174.122 175.510 0.083 0.000 1.886 454 N CA -0.169 52.912 53.050 0.051 0.000 0.855 454 N CB -0.208 38.367 38.487 0.146 0.000 1.336 454 N HN -0.264 nan 8.380 nan 0.000 0.496 455 D N 0.294 120.602 120.400 -0.154 0.000 2.198 455 D HA 0.304 4.944 4.640 0.001 0.000 0.245 455 D C -0.667 175.586 176.300 -0.078 0.000 1.079 455 D CA 0.191 54.123 54.000 -0.112 0.000 0.854 455 D CB 0.632 41.152 40.800 -0.468 0.000 1.148 455 D HN 0.230 nan 8.370 nan 0.000 0.456 456 W N 2.328 123.730 121.300 0.171 0.000 2.683 456 W HA 0.332 4.992 4.660 0.001 0.000 0.329 456 W C 0.372 176.942 176.519 0.084 0.000 1.037 456 W CA -0.891 56.544 57.345 0.150 0.000 1.232 456 W CB 1.118 30.601 29.460 0.038 0.000 1.390 456 W HN -0.099 nan 8.180 nan 0.000 0.465 457 R N 2.980 123.492 120.500 0.020 0.000 2.490 457 R HA 0.317 4.658 4.340 0.001 0.000 0.280 457 R C -2.181 174.061 176.300 -0.096 0.000 1.077 457 R CA -2.040 53.881 56.100 -0.298 0.000 1.065 457 R CB -0.035 29.724 30.300 -0.901 0.000 1.003 457 R HN 0.135 nan 8.270 nan 0.000 0.470 458 P HA 0.103 nan 4.420 nan 0.000 0.274 458 P C -0.856 176.567 177.300 0.205 0.000 1.256 458 P CA -0.400 62.753 63.100 0.087 0.000 0.795 458 P CB 0.519 32.255 31.700 0.061 0.000 1.038 459 A N 1.913 124.841 122.820 0.181 0.000 2.491 459 A HA 0.337 4.657 4.320 0.001 0.000 0.261 459 A C 0.202 177.971 177.584 0.308 0.000 1.101 459 A CA 0.502 52.630 52.037 0.153 0.000 0.772 459 A CB -0.950 18.068 19.000 0.029 0.000 1.043 459 A HN 0.722 nan 8.150 nan 0.000 0.501 460 H N 0.267 119.363 119.070 0.043 0.000 3.016 460 H HA 0.686 5.243 4.556 0.001 0.000 0.362 460 H C -1.864 173.317 175.328 -0.245 0.000 1.233 460 H CA -1.266 54.644 56.048 -0.230 0.000 1.124 460 H CB 1.124 30.549 29.762 -0.563 0.000 1.850 460 H HN 0.420 nan 8.280 nan 0.000 0.549 461 I N 2.633 122.995 120.570 -0.347 0.000 2.466 461 I HA 0.182 4.353 4.170 0.001 0.000 0.289 461 I C -0.094 175.804 176.117 -0.365 0.000 1.026 461 I CA -0.686 60.443 61.300 -0.285 0.000 1.078 461 I CB 1.744 39.689 38.000 -0.092 0.000 1.249 461 I HN 0.458 nan 8.210 nan 0.000 0.429 462 H N 5.749 124.477 119.070 -0.569 0.000 2.610 462 H HA 0.331 4.888 4.556 0.001 0.000 0.336 462 H C -1.101 173.766 175.328 -0.768 0.000 1.087 462 H CA 0.207 55.745 56.048 -0.850 0.000 1.405 462 H CB 1.264 29.922 29.762 -1.840 0.000 1.460 462 H HN 0.296 nan 8.280 nan 0.000 0.538 463 F N 0.132 119.805 119.950 -0.461 0.000 2.522 463 F HA 0.450 4.979 4.527 0.002 0.000 0.324 463 F C 0.585 176.362 175.800 -0.038 0.000 1.077 463 F CA -0.621 57.257 58.000 -0.205 0.000 0.944 463 F CB 2.393 41.361 39.000 -0.054 0.000 1.175 463 F HN 0.566 nan 8.300 nan 0.000 0.468 464 G N 3.445 112.362 108.800 0.195 0.000 2.737 464 G HA2 0.653 4.614 3.960 0.001 0.000 0.290 464 G HA3 0.653 4.614 3.960 0.001 0.000 0.290 464 G C -1.781 173.219 174.900 0.167 0.000 1.482 464 G CA -0.404 44.832 45.100 0.228 0.000 1.017 464 G HN 0.384 nan 8.290 nan 0.000 0.529 465 I N 1.823 122.486 120.570 0.155 0.000 2.433 465 I HA 0.312 4.483 4.170 0.001 0.000 0.292 465 I C 1.331 177.511 176.117 0.105 0.000 1.001 465 I CA -0.622 60.750 61.300 0.120 0.000 1.119 465 I CB 2.188 40.254 38.000 0.108 0.000 1.289 465 I HN 0.528 nan 8.210 nan 0.000 0.438 466 S N 3.796 119.566 115.700 0.117 0.000 2.341 466 S HA 0.446 4.916 4.470 0.001 0.000 0.216 466 S C 1.137 175.797 174.600 0.101 0.000 1.034 466 S CA 0.424 58.714 58.200 0.150 0.000 0.964 466 S CB -0.680 62.698 63.200 0.297 0.000 0.882 466 S HN 1.401 nan 8.310 nan 0.000 0.469 467 G N 1.707 110.568 108.800 0.101 0.000 2.782 467 G HA2 -0.116 3.844 3.960 0.001 0.000 0.228 467 G HA3 -0.116 3.844 3.960 0.001 0.000 0.228 467 G C -2.321 172.614 174.900 0.059 0.000 1.372 467 G CA -0.320 44.818 45.100 0.063 0.000 0.862 467 G HN 0.340 nan 8.290 nan 0.000 0.547 468 P HA 0.136 nan 4.420 nan 0.000 0.226 468 P C 0.911 178.225 177.300 0.023 0.000 1.153 468 P CA 1.862 65.015 63.100 0.090 0.000 0.777 468 P CB 0.121 31.959 31.700 0.231 0.000 0.794 469 S N -1.640 113.984 115.700 -0.127 0.000 2.705 469 S HA 0.359 4.830 4.470 0.001 0.000 0.280 469 S C 0.797 175.294 174.600 -0.171 0.000 1.174 469 S CA -0.791 57.297 58.200 -0.186 0.000 0.823 469 S CB 0.379 63.350 63.200 -0.383 0.000 1.162 469 S HN -0.003 nan 8.310 nan 0.000 0.487 470 I N -1.504 118.992 120.570 -0.124 0.000 3.111 470 I HA 0.320 4.491 4.170 0.001 0.000 0.272 470 I C 1.985 178.029 176.117 -0.121 0.000 1.268 470 I CA 0.805 62.059 61.300 -0.077 0.000 1.467 470 I CB -0.514 37.466 38.000 -0.034 0.000 1.087 470 I HN 0.642 nan 8.210 nan 0.000 0.467 471 A N 1.771 124.454 122.820 -0.230 0.000 2.016 471 A HA -0.068 4.252 4.320 0.001 0.000 0.217 471 A C 2.371 179.788 177.584 -0.279 0.000 1.162 471 A CA 1.735 53.620 52.037 -0.253 0.000 0.662 471 A CB -0.941 17.857 19.000 -0.336 0.000 0.812 471 A HN 0.603 nan 8.150 nan 0.000 0.450 472 T N -2.827 111.516 114.554 -0.351 0.000 3.037 472 T HA 0.150 4.501 4.350 0.001 0.000 0.251 472 T C 0.838 175.493 174.700 -0.077 0.000 1.079 472 T CA 0.361 62.331 62.100 -0.217 0.000 1.067 472 T CB -0.309 68.412 68.868 -0.245 0.000 0.948 472 T HN 0.241 nan 8.240 nan 0.000 0.496 473 K N 1.756 122.120 120.400 -0.059 0.000 2.491 473 K HA 0.284 4.605 4.320 0.001 0.000 0.279 473 K C -0.836 175.781 176.600 0.028 0.000 1.026 473 K CA -0.225 56.068 56.287 0.009 0.000 1.070 473 K CB -0.233 32.280 32.500 0.021 0.000 0.887 473 K HN 0.381 nan 8.250 nan 0.000 0.481 474 L N 5.581 126.844 121.223 0.066 0.000 2.445 474 L HA 0.584 4.924 4.340 0.001 0.000 0.262 474 L C -1.487 175.459 176.870 0.127 0.000 0.974 474 L CA -0.548 54.346 54.840 0.090 0.000 0.822 474 L CB 1.655 43.777 42.059 0.104 0.000 1.339 474 L HN 0.751 nan 8.230 nan 0.000 0.409 475 I N 3.420 124.072 120.570 0.135 0.000 2.436 475 I HA 0.550 4.720 4.170 0.001 0.000 0.289 475 I C -0.287 175.913 176.117 0.139 0.000 1.010 475 I CA -0.184 61.216 61.300 0.167 0.000 1.098 475 I CB 2.113 40.237 38.000 0.207 0.000 1.266 475 I HN 0.680 nan 8.210 nan 0.000 0.434 476 T N 4.658 119.285 114.554 0.122 0.000 2.654 476 T HA 0.492 4.842 4.350 0.001 0.000 0.289 476 T C -1.587 173.076 174.700 -0.062 0.000 1.062 476 T CA -0.423 61.715 62.100 0.063 0.000 1.041 476 T CB 1.958 70.890 68.868 0.106 0.000 1.417 476 T HN 0.586 nan 8.240 nan 0.000 0.510 477 Q N 1.192 120.865 119.800 -0.213 0.000 2.323 477 Q HA 0.545 4.886 4.340 0.001 0.000 0.271 477 Q C -1.325 174.170 176.000 -0.842 0.000 1.048 477 Q CA -0.591 54.876 55.803 -0.559 0.000 0.792 477 Q CB 2.785 31.074 28.738 -0.749 0.000 1.280 477 Q HN 0.616 nan 8.270 nan 0.000 0.441 478 L N 2.732 123.351 121.223 -1.006 0.000 2.312 478 L HA 0.519 4.859 4.340 0.001 0.000 0.281 478 L C -1.571 174.527 176.870 -1.286 0.000 1.070 478 L CA -0.338 53.706 54.840 -1.327 0.000 0.805 478 L CB 0.507 41.637 42.059 -1.548 0.000 1.174 478 L HN 0.634 nan 8.230 nan 0.000 0.434 479 Y N 2.977 122.876 120.300 -0.668 0.000 2.598 479 Y HA 0.508 5.059 4.550 0.001 0.000 0.340 479 Y C -0.688 174.833 175.900 -0.633 0.000 1.038 479 Y CA -0.580 57.233 58.100 -0.479 0.000 1.100 479 Y CB 1.727 40.038 38.460 -0.247 0.000 1.281 479 Y HN 0.361 nan 8.280 nan 0.000 0.488 480 F N 0.336 120.263 119.950 -0.037 0.000 2.422 480 F HA 0.269 4.796 4.527 0.001 0.000 0.333 480 F C 0.403 176.220 175.800 0.029 0.000 1.095 480 F CA -1.116 56.818 58.000 -0.110 0.000 1.038 480 F CB 1.119 39.947 39.000 -0.287 0.000 1.156 480 F HN 0.411 nan 8.300 nan 0.000 0.483 481 E N 1.363 121.745 120.200 0.304 0.000 2.558 481 E HA 0.209 4.560 4.350 0.001 0.000 0.255 481 E C 1.118 177.828 176.600 0.184 0.000 0.968 481 E CA 1.147 57.687 56.400 0.233 0.000 0.939 481 E CB 0.157 30.018 29.700 0.269 0.000 0.921 481 E HN 0.922 nan 8.360 nan 0.000 0.477 482 G N 4.256 113.122 108.800 0.109 0.000 2.205 482 G HA2 -0.298 3.663 3.960 0.001 0.000 0.261 482 G HA3 -0.298 3.663 3.960 0.001 0.000 0.261 482 G C 0.142 175.072 174.900 0.050 0.000 0.980 482 G CA 0.190 45.332 45.100 0.071 0.000 0.632 482 G HN 0.716 nan 8.290 nan 0.000 0.533 483 D N 1.811 122.250 120.400 0.065 0.000 2.426 483 D HA 0.206 4.847 4.640 0.001 0.000 0.261 483 D C 0.100 176.398 176.300 -0.002 0.000 1.245 483 D CA -0.840 53.183 54.000 0.038 0.000 0.917 483 D CB 1.133 41.980 40.800 0.077 0.000 1.123 483 D HN 0.277 nan 8.370 nan 0.000 0.508 484 P HA -0.081 nan 4.420 nan 0.000 0.234 484 P C 1.473 178.747 177.300 -0.043 0.000 1.167 484 P CA 0.436 63.517 63.100 -0.032 0.000 0.763 484 P CB 0.359 32.037 31.700 -0.036 0.000 0.835 485 L N -1.100 120.098 121.223 -0.041 0.000 2.492 485 L HA 0.044 4.385 4.340 0.001 0.000 0.223 485 L C 2.520 179.341 176.870 -0.082 0.000 1.132 485 L CA 0.265 55.082 54.840 -0.038 0.000 0.850 485 L CB -0.489 41.567 42.059 -0.005 0.000 0.966 485 L HN -0.148 nan 8.230 nan 0.000 0.454 486 I N 0.736 121.231 120.570 -0.125 0.000 2.163 486 I HA -0.217 3.954 4.170 0.001 0.000 0.243 486 I C -0.450 175.545 176.117 -0.204 0.000 1.085 486 I CA 1.457 62.614 61.300 -0.238 0.000 1.347 486 I CB -1.199 36.655 38.000 -0.243 0.000 1.044 486 I HN 0.232 nan 8.210 nan 0.000 0.408 487 P HA 0.003 nan 4.420 nan 0.000 0.241 487 P C 1.452 178.705 177.300 -0.078 0.000 1.191 487 P CA 1.069 64.107 63.100 -0.103 0.000 0.771 487 P CB 0.098 31.754 31.700 -0.073 0.000 0.929 488 M N -2.361 117.200 119.600 -0.064 0.000 2.492 488 M HA 0.068 4.548 4.480 0.001 0.000 0.255 488 M C 0.586 176.882 176.300 -0.007 0.000 1.139 488 M CA 0.032 55.318 55.300 -0.025 0.000 1.096 488 M CB 0.084 32.685 32.600 0.001 0.000 1.360 488 M HN -0.102 nan 8.290 nan 0.000 0.480 489 C N 3.951 123.224 119.300 -0.044 0.000 2.566 489 C HA 0.187 4.648 4.460 0.001 0.000 0.393 489 C C -0.754 174.219 174.990 -0.028 0.000 1.309 489 C CA -1.602 57.404 59.018 -0.020 0.000 1.801 489 C CB 0.278 27.939 27.740 -0.132 0.000 2.493 489 C HN 0.310 nan 8.230 nan 0.000 0.575 490 P HA -0.093 nan 4.420 nan 0.000 0.222 490 P C 1.446 178.733 177.300 -0.021 0.000 1.147 490 P CA 1.516 64.654 63.100 0.063 0.000 0.790 490 P CB 0.113 31.905 31.700 0.153 0.000 0.780 491 I N -0.845 119.626 120.570 -0.164 0.000 2.406 491 I HA -0.139 4.031 4.170 0.001 0.000 0.249 491 I C 2.444 178.421 176.117 -0.235 0.000 1.122 491 I CA 0.931 62.000 61.300 -0.384 0.000 1.431 491 I CB -0.440 37.181 38.000 -0.633 0.000 1.087 491 I HN -0.196 nan 8.210 nan 0.000 0.424 492 V N 0.821 120.586 119.914 -0.249 0.000 2.358 492 V HA -0.237 3.884 4.120 0.001 0.000 0.246 492 V C 2.088 178.071 176.094 -0.185 0.000 1.047 492 V CA 1.664 63.797 62.300 -0.279 0.000 1.035 492 V CB -0.605 30.944 31.823 -0.456 0.000 0.658 492 V HN 0.350 nan 8.190 nan 0.000 0.452 493 K N 0.892 121.210 120.400 -0.138 0.000 2.555 493 K HA -0.051 4.270 4.320 0.001 0.000 0.193 493 K C 2.089 178.658 176.600 -0.052 0.000 1.032 493 K CA 1.030 57.263 56.287 -0.090 0.000 1.004 493 K CB -0.176 32.288 32.500 -0.060 0.000 0.804 493 K HN 0.653 nan 8.250 nan 0.000 0.496 494 S N 0.387 116.062 115.700 -0.042 0.000 2.481 494 S HA -0.019 4.452 4.470 0.001 0.000 0.231 494 S C 0.822 175.411 174.600 -0.018 0.000 0.996 494 S CA 0.220 58.426 58.200 0.010 0.000 0.942 494 S CB -0.276 62.958 63.200 0.057 0.000 0.768 494 S HN 0.133 nan 8.310 nan 0.000 0.520 495 I N 1.889 122.415 120.570 -0.073 0.000 2.312 495 I HA 0.362 4.533 4.170 0.001 0.000 0.291 495 I C 1.361 177.399 176.117 -0.132 0.000 1.031 495 I CA -0.386 60.839 61.300 -0.125 0.000 1.293 495 I CB 1.340 39.222 38.000 -0.197 0.000 1.403 495 I HN 0.194 nan 8.210 nan 0.000 0.484 496 A N 5.278 128.031 122.820 -0.111 0.000 1.897 496 A HA -0.134 4.187 4.320 0.001 0.000 0.215 496 A C 1.158 178.671 177.584 -0.118 0.000 1.181 496 A CA 0.911 52.896 52.037 -0.087 0.000 0.620 496 A CB -0.440 18.535 19.000 -0.042 0.000 0.821 496 A HN 0.803 nan 8.150 nan 0.000 0.443 497 N N 0.633 119.217 118.700 -0.192 0.000 2.411 497 N HA 0.188 4.929 4.740 0.001 0.000 0.259 497 N C -1.705 173.644 175.510 -0.267 0.000 1.103 497 N CA -1.482 51.436 53.050 -0.220 0.000 0.954 497 N CB 1.289 39.584 38.487 -0.320 0.000 1.085 497 N HN 0.096 nan 8.380 nan 0.000 0.485 498 P HA -0.125 nan 4.420 nan 0.000 0.223 498 P C 0.041 177.256 177.300 -0.141 0.000 1.151 498 P CA 1.214 64.230 63.100 -0.139 0.000 0.787 498 P CB 0.301 31.953 31.700 -0.081 0.000 0.788 499 E N -0.027 120.091 120.200 -0.137 0.000 2.285 499 E HA 0.018 4.369 4.350 0.001 0.000 0.194 499 E C 2.095 178.600 176.600 -0.159 0.000 0.997 499 E CA 0.685 57.056 56.400 -0.049 0.000 0.845 499 E CB -0.247 29.526 29.700 0.122 0.000 0.782 499 E HN 0.233 nan 8.360 nan 0.000 0.491 500 A N 0.693 123.164 122.820 -0.580 0.000 2.021 500 A HA -0.028 4.292 4.320 0.001 0.000 0.216 500 A C 2.338 179.699 177.584 -0.371 0.000 1.163 500 A CA 0.418 51.945 52.037 -0.849 0.000 0.676 500 A CB -0.124 17.917 19.000 -1.599 0.000 0.818 500 A HN 0.094 nan 8.150 nan 0.000 0.453 501 V N 0.125 119.874 119.914 -0.275 0.000 2.515 501 V HA -0.211 3.909 4.120 0.001 0.000 0.250 501 V C 2.577 178.627 176.094 -0.073 0.000 1.058 501 V CA 1.733 63.934 62.300 -0.165 0.000 1.064 501 V CB -0.637 31.080 31.823 -0.177 0.000 0.675 501 V HN 0.504 nan 8.190 nan 0.000 0.461 502 Q N -0.214 119.553 119.800 -0.054 0.000 2.170 502 Q HA -0.215 4.126 4.340 0.001 0.000 0.203 502 Q C 2.205 178.239 176.000 0.058 0.000 0.976 502 Q CA 1.381 57.189 55.803 0.008 0.000 0.858 502 Q CB -0.298 28.451 28.738 0.019 0.000 0.907 502 Q HN 0.672 nan 8.270 nan 0.000 0.433 503 Q N -0.264 119.576 119.800 0.066 0.000 2.369 503 Q HA 0.012 4.353 4.340 0.001 0.000 0.206 503 Q C 1.602 177.705 176.000 0.171 0.000 0.963 503 Q CA 0.420 56.285 55.803 0.103 0.000 0.894 503 Q CB 0.240 29.053 28.738 0.125 0.000 0.965 503 Q HN 0.349 nan 8.270 nan 0.000 0.475 504 L N 0.089 121.415 121.223 0.171 0.000 2.585 504 L HA 0.201 4.542 4.340 0.001 0.000 0.226 504 L C 0.411 177.367 176.870 0.144 0.000 1.113 504 L CA -0.097 54.887 54.840 0.240 0.000 0.876 504 L CB 0.400 42.584 42.059 0.209 0.000 1.072 504 L HN 0.092 nan 8.230 nan 0.000 0.468 505 I N 1.019 121.668 120.570 0.133 0.000 2.312 505 I HA 0.241 4.412 4.170 0.001 0.000 0.291 505 I C 0.599 176.769 176.117 0.088 0.000 1.031 505 I CA -0.311 61.029 61.300 0.067 0.000 1.293 505 I CB 1.287 39.328 38.000 0.069 0.000 1.403 505 I HN -0.040 nan 8.210 nan 0.000 0.484 506 A N 7.990 130.788 122.820 -0.037 0.000 2.366 506 A HA 0.439 4.760 4.320 0.001 0.000 0.272 506 A C -0.082 177.659 177.584 0.261 0.000 1.135 506 A CA -0.595 51.495 52.037 0.090 0.000 0.804 506 A CB 0.341 19.256 19.000 -0.141 0.000 1.064 506 A HN 0.576 nan 8.150 nan 0.000 0.499 507 K N 1.848 122.401 120.400 0.255 0.000 2.130 507 K HA 0.318 4.639 4.320 0.001 0.000 0.268 507 K C -0.557 176.098 176.600 0.091 0.000 0.983 507 K CA -0.826 55.575 56.287 0.191 0.000 0.893 507 K CB 1.729 34.292 32.500 0.105 0.000 1.066 507 K HN 0.583 nan 8.250 nan 0.000 0.450 508 L N 2.271 123.445 121.223 -0.082 0.000 2.513 508 L HA -0.002 4.339 4.340 0.001 0.000 0.272 508 L C -0.192 176.539 176.870 -0.232 0.000 1.187 508 L CA 0.749 55.322 54.840 -0.446 0.000 0.895 508 L CB 0.005 41.879 42.059 -0.308 0.000 1.147 508 L HN 0.467 nan 8.230 nan 0.000 0.483 509 D N 5.097 125.345 120.400 -0.253 0.000 2.462 509 D HA 0.171 4.812 4.640 0.001 0.000 0.249 509 D C 0.784 177.022 176.300 -0.103 0.000 1.117 509 D CA -0.341 53.592 54.000 -0.112 0.000 0.900 509 D CB 0.770 41.540 40.800 -0.050 0.000 1.039 509 D HN 0.489 nan 8.370 nan 0.000 0.516 510 M N 1.439 120.988 119.600 -0.086 0.000 2.374 510 M HA -0.060 4.420 4.480 0.001 0.000 0.264 510 M C 1.193 177.468 176.300 -0.041 0.000 1.067 510 M CA 0.654 55.916 55.300 -0.063 0.000 1.103 510 M CB -0.473 32.097 32.600 -0.051 0.000 1.402 510 M HN 0.349 nan 8.290 nan 0.000 0.444 511 N N 0.429 119.107 118.700 -0.036 0.000 2.270 511 N HA -0.121 4.620 4.740 0.001 0.000 0.181 511 N C 1.102 176.596 175.510 -0.028 0.000 1.016 511 N CA 0.971 54.004 53.050 -0.028 0.000 0.870 511 N CB -0.361 38.111 38.487 -0.025 0.000 0.979 511 N HN 0.353 nan 8.380 nan 0.000 0.431 512 N N 0.337 119.020 118.700 -0.028 0.000 2.280 512 N HA 0.159 4.900 4.740 0.001 0.000 0.192 512 N C -0.354 175.151 175.510 -0.008 0.000 1.109 512 N CA -0.185 52.852 53.050 -0.022 0.000 0.855 512 N CB 0.298 38.775 38.487 -0.018 0.000 0.974 512 N HN 0.149 nan 8.380 nan 0.000 0.482 513 A N 0.131 122.943 122.820 -0.013 0.000 2.386 513 A HA 0.333 4.654 4.320 0.001 0.000 0.248 513 A C -0.128 177.457 177.584 0.002 0.000 1.082 513 A CA -0.248 51.787 52.037 -0.003 0.000 0.789 513 A CB 0.179 19.169 19.000 -0.018 0.000 1.025 513 A HN 0.234 nan 8.150 nan 0.000 0.490 514 N N 1.810 120.517 118.700 0.012 0.000 2.457 514 N HA 0.409 5.150 4.740 0.001 0.000 0.250 514 N C -2.840 172.675 175.510 0.009 0.000 0.982 514 N CA -1.439 51.619 53.050 0.012 0.000 0.941 514 N CB 1.060 39.559 38.487 0.021 0.000 1.120 514 N HN 0.292 nan 8.380 nan 0.000 0.505 515 P HA 0.062 nan 4.420 nan 0.000 0.266 515 P C 0.311 177.614 177.300 0.004 0.000 1.195 515 P CA 0.056 63.157 63.100 0.001 0.000 0.768 515 P CB 0.430 32.130 31.700 -0.001 0.000 0.838 516 M N -0.306 119.296 119.600 0.003 0.000 2.856 516 M HA -0.236 4.245 4.480 0.001 0.000 0.189 516 M C 0.230 176.534 176.300 0.008 0.000 0.612 516 M CA 1.295 56.597 55.300 0.004 0.000 0.673 516 M CB -2.233 30.369 32.600 0.004 0.000 2.440 516 M HN 0.496 nan 8.290 nan 0.000 0.437 517 D N -0.574 119.832 120.400 0.011 0.000 2.957 517 D HA 0.303 4.944 4.640 0.001 0.000 0.175 517 D C -0.034 176.278 176.300 0.021 0.000 1.502 517 D CA 1.483 55.492 54.000 0.016 0.000 1.524 517 D CB 0.676 41.487 40.800 0.019 0.000 1.300 517 D HN 0.552 nan 8.370 nan 0.000 0.241 518 C N 1.041 120.357 119.300 0.028 0.000 2.994 518 C HA 0.820 5.280 4.460 0.001 0.000 0.305 518 C C 0.189 175.204 174.990 0.041 0.000 1.251 518 C CA -1.233 57.810 59.018 0.040 0.000 1.478 518 C CB 0.395 28.170 27.740 0.059 0.000 1.922 518 C HN 0.394 nan 8.230 nan 0.000 0.472 519 L N 1.763 123.018 121.223 0.053 0.000 2.488 519 L HA 0.768 5.108 4.340 0.001 0.000 0.249 519 L C 0.682 177.593 176.870 0.069 0.000 1.151 519 L CA -0.016 54.846 54.840 0.037 0.000 0.806 519 L CB 1.060 43.143 42.059 0.039 0.000 1.261 519 L HN 1.080 nan 8.230 nan 0.000 0.484 520 A N 0.031 122.850 122.820 -0.001 0.000 2.515 520 A HA 0.701 5.021 4.320 0.001 0.000 0.298 520 A C -1.937 175.596 177.584 -0.085 0.000 1.059 520 A CA -0.339 51.730 52.037 0.053 0.000 0.698 520 A CB 1.158 20.178 19.000 0.034 0.000 1.289 520 A HN 0.468 nan 8.150 nan 0.000 0.404 521 Y N 0.147 120.537 120.300 0.149 0.000 2.425 521 Y HA 0.679 5.229 4.550 0.000 0.000 0.344 521 Y C 0.293 176.276 175.900 0.139 0.000 0.969 521 Y CA -0.403 57.793 58.100 0.160 0.000 1.052 521 Y CB 2.230 40.830 38.460 0.232 0.000 1.215 521 Y HN 0.801 nan 8.280 nan 0.000 0.451 522 R N 2.901 123.545 120.500 0.240 0.000 2.393 522 R HA 0.586 4.926 4.340 0.001 0.000 0.310 522 R C -2.213 174.252 176.300 0.276 0.000 0.968 522 R CA -0.446 55.769 56.100 0.191 0.000 0.867 522 R CB 0.522 30.887 30.300 0.107 0.000 1.124 522 R HN 0.542 nan 8.270 nan 0.000 0.450 523 F N 4.334 124.316 119.950 0.054 0.000 2.828 523 F HA 0.391 4.918 4.527 0.000 0.000 0.355 523 F C -1.467 174.370 175.800 0.063 0.000 1.200 523 F CA -1.083 56.925 58.000 0.013 0.000 1.062 523 F CB 1.279 40.233 39.000 -0.076 0.000 1.351 523 F HN 0.558 nan 8.300 nan 0.000 0.504 524 D N 6.629 126.855 120.400 -0.289 0.000 2.225 524 D HA 0.430 5.070 4.640 0.001 0.000 0.248 524 D C -0.121 175.846 176.300 -0.555 0.000 1.096 524 D CA 0.218 54.043 54.000 -0.291 0.000 0.863 524 D CB 2.192 42.903 40.800 -0.148 0.000 1.156 524 D HN 0.414 nan 8.370 nan 0.000 0.450 525 I N 1.428 121.761 120.570 -0.396 0.000 2.377 525 I HA 0.235 4.406 4.170 0.001 0.000 0.293 525 I C -0.308 175.706 176.117 -0.171 0.000 0.987 525 I CA -0.902 60.177 61.300 -0.368 0.000 1.185 525 I CB 1.865 39.696 38.000 -0.282 0.000 1.341 525 I HN -0.071 nan 8.210 nan 0.000 0.455 526 V N 7.184 127.021 119.914 -0.128 0.000 2.357 526 V HA 0.440 4.561 4.120 0.001 0.000 0.284 526 V C 0.134 176.217 176.094 -0.017 0.000 1.018 526 V CA -0.533 61.728 62.300 -0.065 0.000 0.841 526 V CB 1.255 33.038 31.823 -0.067 0.000 0.991 526 V HN 0.499 nan 8.190 nan 0.000 0.437 527 L N 3.775 125.002 121.223 0.006 0.000 2.400 527 L HA 0.612 4.953 4.340 0.001 0.000 0.264 527 L C 0.726 177.630 176.870 0.057 0.000 1.061 527 L CA -1.026 53.838 54.840 0.041 0.000 0.799 527 L CB 0.984 43.072 42.059 0.049 0.000 1.240 527 L HN 0.516 nan 8.230 nan 0.000 0.461 528 R N 0.349 120.900 120.500 0.084 0.000 2.583 528 R HA 0.086 4.427 4.340 0.001 0.000 0.274 528 R C 0.276 176.698 176.300 0.202 0.000 0.998 528 R CA 0.035 56.208 56.100 0.123 0.000 1.081 528 R CB 0.046 30.439 30.300 0.155 0.000 0.940 528 R HN 0.806 nan 8.270 nan 0.000 0.413 529 G N 1.845 110.705 108.800 0.101 0.000 2.380 529 G HA2 -0.027 3.934 3.960 0.001 0.000 0.242 529 G HA3 -0.027 3.934 3.960 0.001 0.000 0.242 529 G C -0.605 174.488 174.900 0.322 0.000 1.298 529 G CA -0.315 44.864 45.100 0.133 0.000 0.878 529 G HN 0.556 nan 8.290 nan 0.000 0.542 530 Q N 0.900 120.893 119.800 0.322 0.000 2.307 530 Q HA 0.534 4.874 4.340 0.001 0.000 0.262 530 Q C 0.133 176.063 176.000 -0.117 0.000 0.961 530 Q CA -0.861 54.906 55.803 -0.059 0.000 0.882 530 Q CB 0.953 29.663 28.738 -0.047 0.000 1.264 530 Q HN 0.765 nan 8.270 nan 0.000 0.446 531 R N 0.215 120.558 120.500 -0.262 0.000 2.808 531 R HA 0.733 5.074 4.340 0.001 0.000 0.272 531 R C -1.090 175.022 176.300 -0.313 0.000 0.995 531 R CA -0.905 55.016 56.100 -0.299 0.000 0.917 531 R CB 0.765 30.922 30.300 -0.239 0.000 1.217 531 R HN 0.377 nan 8.270 nan 0.000 0.471 532 K N 0.585 120.819 120.400 -0.277 0.000 2.202 532 K HA 0.252 4.573 4.320 0.001 0.000 0.264 532 K C 0.264 176.678 176.600 -0.310 0.000 1.010 532 K CA 0.032 56.173 56.287 -0.243 0.000 0.940 532 K CB 0.142 32.535 32.500 -0.180 0.000 0.983 532 K HN 0.781 nan 8.250 nan 0.000 0.475 533 T N -0.039 114.365 114.554 -0.249 0.000 2.919 533 T HA 0.475 4.826 4.350 0.001 0.000 0.302 533 T C -0.029 174.545 174.700 -0.210 0.000 1.031 533 T CA -0.018 61.933 62.100 -0.248 0.000 1.127 533 T CB 0.012 68.799 68.868 -0.135 0.000 0.952 533 T HN 1.040 nan 8.240 nan 0.000 0.540 534 H N -0.244 118.768 119.070 -0.097 0.000 2.974 534 H HA 0.454 5.010 4.556 0.001 0.000 0.366 534 H C -0.266 175.026 175.328 -0.060 0.000 1.155 534 H CA -2.754 53.165 56.048 -0.215 0.000 1.186 534 H CB -0.100 29.521 29.762 -0.235 0.000 1.799 534 H HN 0.624 nan 8.280 nan 0.000 0.541 535 F N -1.119 118.920 119.950 0.149 0.000 3.100 535 F HA -0.254 4.273 4.527 0.001 0.000 0.284 535 F C 0.070 175.910 175.800 0.067 0.000 0.875 535 F CA 1.148 59.191 58.000 0.071 0.000 1.039 535 F CB -1.434 37.576 39.000 0.016 0.000 1.111 535 F HN 0.646 nan 8.300 nan 0.000 0.575 536 E N 0.820 121.112 120.200 0.153 0.000 2.249 536 E HA 0.242 4.593 4.350 0.001 0.000 0.280 536 E C 0.636 177.278 176.600 0.070 0.000 1.016 536 E CA -0.533 55.928 56.400 0.102 0.000 0.830 536 E CB 0.475 30.210 29.700 0.058 0.000 1.081 536 E HN 0.251 nan 8.360 nan 0.000 0.395 537 N N 0.834 119.572 118.700 0.064 0.000 2.741 537 N HA -0.234 4.507 4.740 0.001 0.000 0.250 537 N C -0.466 175.076 175.510 0.053 0.000 1.115 537 N CA 1.035 54.113 53.050 0.047 0.000 0.724 537 N CB -1.981 36.525 38.487 0.031 0.000 1.090 537 N HN 0.713 nan 8.380 nan 0.000 0.558 538 C N 0.000 119.346 119.300 0.077 0.000 2.653 538 C HA 0.000 4.461 4.460 0.001 0.000 0.325 538 C CA 0.000 59.072 59.018 0.090 0.000 1.963 538 C CB 0.000 27.775 27.740 0.059 0.000 2.134 538 C HN 0.000 nan 8.230 nan 0.000 0.568