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 2grn_1_B DATA FIRST_RESID 431 DATA SEQUENCE PADVSTFLAF PSPEKLLRLG PKSSVLIAQQ TDTSDPEKVV SAFLKVSSVF DATA SEQUENCE KDEATVRMAV QDAVDALMQK AFNSSSFNSN TFLTRLLVHM GLLKSEDKVK DATA SEQUENCE AIANLYGPLM ALNHMVQQDY FPKALAPLLL AFVTKPNSAL ESCSFARHSL DATA SEQUENCE LQTLYKV 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 431 P HA 0.000 nan 4.420 nan 0.000 0.216 431 P C 0.000 177.305 177.300 0.008 0.000 1.155 431 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 431 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 432 A N 0.569 123.394 122.820 0.008 0.000 2.583 432 A HA 0.844 5.106 4.320 -0.096 0.000 0.289 432 A C -1.790 175.810 177.584 0.027 0.000 1.151 432 A CA -0.371 51.683 52.037 0.028 0.000 0.695 432 A CB 1.555 20.580 19.000 0.041 0.000 1.290 432 A HN 0.739 nan 8.150 nan 0.000 0.419 433 D N -1.433 118.999 120.400 0.054 0.000 2.477 433 D HA 0.521 5.104 4.640 -0.096 0.000 0.234 433 D C 0.513 176.868 176.300 0.092 0.000 1.048 433 D CA -0.511 53.520 54.000 0.052 0.000 0.959 433 D CB 1.215 42.045 40.800 0.049 0.000 1.408 433 D HN 0.160 nan 8.370 nan 0.000 0.496 434 V N 0.833 120.794 119.914 0.078 0.000 2.343 434 V HA -0.227 3.835 4.120 -0.096 0.000 0.247 434 V C 2.231 178.426 176.094 0.167 0.000 1.051 434 V CA 2.143 64.519 62.300 0.127 0.000 1.036 434 V CB -0.827 31.041 31.823 0.075 0.000 0.654 434 V HN 0.692 nan 8.190 nan 0.000 0.451 435 S N -0.091 115.670 115.700 0.102 0.000 2.359 435 S HA -0.220 4.193 4.470 -0.096 0.000 0.224 435 S C 2.097 176.751 174.600 0.089 0.000 1.035 435 S CA 2.077 60.323 58.200 0.076 0.000 1.018 435 S CB -0.481 62.751 63.200 0.053 0.000 0.876 435 S HN 0.695 nan 8.310 nan 0.000 0.448 436 T N 1.741 116.370 114.554 0.125 0.000 2.821 436 T HA -0.041 4.251 4.350 -0.096 0.000 0.267 436 T C 1.427 176.238 174.700 0.185 0.000 1.046 436 T CA 1.135 63.331 62.100 0.159 0.000 1.139 436 T CB -0.390 68.565 68.868 0.145 0.000 0.871 436 T HN 0.442 nan 8.240 nan 0.000 0.454 437 F N 1.962 121.947 119.950 0.059 0.000 2.075 437 F HA 0.010 4.480 4.527 -0.096 0.000 0.297 437 F C 1.870 177.686 175.800 0.026 0.000 1.113 437 F CA 1.120 59.148 58.000 0.048 0.000 1.218 437 F CB -0.638 38.375 39.000 0.020 0.000 0.984 437 F HN 0.025 nan 8.300 nan 0.000 0.472 438 L N 0.082 121.202 121.223 -0.172 0.000 2.131 438 L HA -0.188 4.094 4.340 -0.096 0.000 0.210 438 L C 2.757 179.437 176.870 -0.317 0.000 1.092 438 L CA 1.039 55.695 54.840 -0.307 0.000 0.759 438 L CB -1.174 40.842 42.059 -0.071 0.000 0.903 438 L HN 0.321 nan 8.230 nan 0.000 0.435 439 A N -0.239 122.441 122.820 -0.233 0.000 1.873 439 A HA -0.080 4.183 4.320 -0.096 0.000 0.215 439 A C 0.742 177.855 177.584 -0.785 0.000 1.186 439 A CA 1.193 52.978 52.037 -0.420 0.000 0.616 439 A CB -0.218 18.659 19.000 -0.204 0.000 0.823 439 A HN 0.341 nan 8.150 nan 0.000 0.442 440 F N -0.413 119.447 119.950 -0.150 0.000 2.769 440 F HA 0.360 4.831 4.527 -0.093 0.000 0.358 440 F C -2.827 172.848 175.800 -0.209 0.000 1.285 440 F CA -2.447 55.471 58.000 -0.137 0.000 1.199 440 F CB 1.167 40.129 39.000 -0.064 0.000 1.558 440 F HN -0.068 nan 8.300 nan 0.000 0.583 441 P HA 0.199 nan 4.420 nan 0.000 0.268 441 P C -0.332 176.931 177.300 -0.061 0.000 1.204 441 P CA 0.156 62.979 63.100 -0.461 0.000 0.768 441 P CB 1.104 32.474 31.700 -0.549 0.000 0.842 442 S N 1.736 117.511 115.700 0.126 0.000 2.552 442 S HA 0.459 4.871 4.470 -0.096 0.000 0.272 442 S C -2.603 172.131 174.600 0.223 0.000 1.150 442 S CA -1.347 56.945 58.200 0.152 0.000 0.849 442 S CB 1.460 64.730 63.200 0.115 0.000 1.113 442 S HN 0.025 nan 8.310 nan 0.000 0.458 443 P HA -0.130 nan 4.420 nan 0.000 0.215 443 P C 1.406 178.741 177.300 0.059 0.000 1.157 443 P CA 1.565 64.714 63.100 0.083 0.000 0.874 443 P CB 0.106 31.825 31.700 0.032 0.000 0.790 444 E N 0.070 120.305 120.200 0.057 0.000 2.077 444 E HA -0.225 4.067 4.350 -0.096 0.000 0.193 444 E C 1.835 178.464 176.600 0.047 0.000 0.989 444 E CA 1.267 57.688 56.400 0.035 0.000 0.800 444 E CB -0.200 29.519 29.700 0.031 0.000 0.746 444 E HN 0.118 nan 8.360 nan 0.000 0.452 445 K N 0.095 120.566 120.400 0.118 0.000 2.147 445 K HA -0.164 4.098 4.320 -0.096 0.000 0.205 445 K C 2.196 178.814 176.600 0.030 0.000 1.049 445 K CA 0.914 57.297 56.287 0.160 0.000 0.936 445 K CB -0.130 32.577 32.500 0.346 0.000 0.722 445 K HN 0.152 nan 8.250 nan 0.000 0.446 446 L N 1.238 122.424 121.223 -0.061 0.000 2.027 446 L HA -0.111 4.172 4.340 -0.096 0.000 0.206 446 L C 1.782 178.505 176.870 -0.244 0.000 1.074 446 L CA 1.516 56.094 54.840 -0.436 0.000 0.745 446 L CB -0.321 41.526 42.059 -0.353 0.000 0.898 446 L HN 0.096 nan 8.230 nan 0.000 0.433 447 L N -0.782 120.368 121.223 -0.121 0.000 2.131 447 L HA -0.156 4.126 4.340 -0.096 0.000 0.210 447 L C 2.612 179.437 176.870 -0.076 0.000 1.092 447 L CA 1.022 55.808 54.840 -0.090 0.000 0.759 447 L CB -0.527 41.498 42.059 -0.057 0.000 0.903 447 L HN 0.236 nan 8.230 nan 0.000 0.435 448 R N -0.039 120.425 120.500 -0.060 0.000 2.237 448 R HA -0.051 4.231 4.340 -0.096 0.000 0.219 448 R C 2.100 178.367 176.300 -0.055 0.000 1.080 448 R CA 0.630 56.706 56.100 -0.040 0.000 0.995 448 R CB -0.163 30.132 30.300 -0.010 0.000 0.875 448 R HN 0.364 nan 8.270 nan 0.000 0.462 449 L N -0.089 121.074 121.223 -0.100 0.000 2.362 449 L HA -0.003 4.279 4.340 -0.096 0.000 0.219 449 L C 1.021 177.843 176.870 -0.080 0.000 1.134 449 L CA 0.563 55.340 54.840 -0.105 0.000 0.807 449 L CB -0.430 41.516 42.059 -0.189 0.000 0.927 449 L HN 0.407 nan 8.230 nan 0.000 0.447 450 G N -0.506 108.250 108.800 -0.074 0.000 2.592 450 G HA2 -0.166 3.736 3.960 -0.096 0.000 0.684 450 G HA3 -0.166 3.736 3.960 -0.096 0.000 0.684 450 G C -2.202 172.662 174.900 -0.060 0.000 1.291 450 G CA -0.279 44.788 45.100 -0.056 0.000 0.891 450 G HN -0.025 nan 8.290 nan 0.000 0.544 451 P HA 0.024 nan 4.420 nan 0.000 0.226 451 P C 0.882 178.157 177.300 -0.042 0.000 1.153 451 P CA 1.147 64.222 63.100 -0.041 0.000 0.777 451 P CB 0.046 31.728 31.700 -0.030 0.000 0.794 452 K N 0.067 120.441 120.400 -0.044 0.000 2.397 452 K HA 0.115 4.378 4.320 -0.096 0.000 0.202 452 K C 1.945 178.511 176.600 -0.056 0.000 1.022 452 K CA 0.211 56.473 56.287 -0.042 0.000 1.141 452 K CB 0.027 32.507 32.500 -0.034 0.000 0.857 452 K HN 0.101 nan 8.250 nan 0.000 0.514 453 S N 0.856 116.510 115.700 -0.077 0.000 2.392 453 S HA -0.274 4.139 4.470 -0.096 0.000 0.232 453 S C 2.157 176.697 174.600 -0.100 0.000 1.041 453 S CA 1.945 60.079 58.200 -0.111 0.000 1.026 453 S CB -0.560 62.545 63.200 -0.159 0.000 0.845 453 S HN 0.376 nan 8.310 nan 0.000 0.465 454 S N 1.931 117.585 115.700 -0.077 0.000 2.356 454 S HA -0.079 4.333 4.470 -0.096 0.000 0.223 454 S C 1.886 176.455 174.600 -0.052 0.000 1.032 454 S CA 1.223 59.388 58.200 -0.059 0.000 1.005 454 S CB -1.203 61.976 63.200 -0.036 0.000 0.867 454 S HN 0.440 nan 8.310 nan 0.000 0.449 455 V N 2.429 122.315 119.914 -0.046 0.000 2.427 455 V HA -0.077 3.986 4.120 -0.096 0.000 0.248 455 V C 2.563 178.631 176.094 -0.043 0.000 1.051 455 V CA 1.566 63.841 62.300 -0.042 0.000 1.048 455 V CB -0.994 30.809 31.823 -0.034 0.000 0.666 455 V HN 0.446 nan 8.190 nan 0.000 0.456 456 L N -0.641 120.555 121.223 -0.045 0.000 2.046 456 L HA -0.153 4.129 4.340 -0.096 0.000 0.208 456 L C 2.516 179.366 176.870 -0.032 0.000 1.077 456 L CA 1.183 56.000 54.840 -0.038 0.000 0.747 456 L CB -0.562 41.470 42.059 -0.044 0.000 0.896 456 L HN 0.249 nan 8.230 nan 0.000 0.432 457 I N 0.507 121.051 120.570 -0.042 0.000 2.127 457 I HA -0.271 3.841 4.170 -0.096 0.000 0.241 457 I C 2.844 178.949 176.117 -0.020 0.000 1.075 457 I CA 1.814 63.103 61.300 -0.019 0.000 1.334 457 I CB -1.419 36.565 38.000 -0.026 0.000 1.040 457 I HN 0.192 nan 8.210 nan 0.000 0.405 458 A N -0.017 122.777 122.820 -0.043 0.000 1.898 458 A HA -0.242 4.020 4.320 -0.096 0.000 0.216 458 A C 2.350 179.900 177.584 -0.056 0.000 1.181 458 A CA 1.591 53.589 52.037 -0.065 0.000 0.620 458 A CB -0.731 18.215 19.000 -0.089 0.000 0.819 458 A HN 0.551 nan 8.150 nan 0.000 0.442 459 Q N -0.968 118.806 119.800 -0.043 0.000 2.124 459 Q HA -0.201 4.082 4.340 -0.096 0.000 0.202 459 Q C 1.330 177.316 176.000 -0.023 0.000 0.977 459 Q CA 1.474 57.257 55.803 -0.034 0.000 0.850 459 Q CB -0.082 28.640 28.738 -0.028 0.000 0.901 459 Q HN 0.572 nan 8.270 nan 0.000 0.429 460 Q N 0.101 119.893 119.800 -0.014 0.000 2.365 460 Q HA 0.111 4.394 4.340 -0.096 0.000 0.203 460 Q C -0.246 175.755 176.000 0.001 0.000 0.929 460 Q CA 0.366 56.167 55.803 -0.002 0.000 0.948 460 Q CB 0.998 29.743 28.738 0.010 0.000 1.043 460 Q HN 0.148 nan 8.270 nan 0.000 0.505 461 T N 1.354 115.901 114.554 -0.011 0.000 2.794 461 T HA 0.114 4.406 4.350 -0.096 0.000 0.280 461 T C -0.425 174.265 174.700 -0.017 0.000 0.987 461 T CA -0.642 61.453 62.100 -0.009 0.000 0.993 461 T CB 1.405 70.264 68.868 -0.015 0.000 0.939 461 T HN -0.058 nan 8.240 nan 0.000 0.449 462 D N 2.711 123.110 120.400 -0.001 0.000 2.416 462 D HA 0.055 4.638 4.640 -0.096 0.000 0.240 462 D C 1.484 177.792 176.300 0.012 0.000 1.250 462 D CA -0.273 53.731 54.000 0.006 0.000 0.967 462 D CB 0.318 41.129 40.800 0.019 0.000 1.059 462 D HN 0.572 nan 8.370 nan 0.000 0.512 463 T N -0.594 113.944 114.554 -0.026 0.000 3.163 463 T HA -0.118 4.174 4.350 -0.096 0.000 0.260 463 T C 1.615 176.353 174.700 0.064 0.000 1.156 463 T CA 0.637 62.698 62.100 -0.066 0.000 1.072 463 T CB -0.254 68.487 68.868 -0.213 0.000 0.937 463 T HN 0.249 nan 8.240 nan 0.000 0.528 464 S N -0.010 115.747 115.700 0.095 0.000 2.558 464 S HA 0.075 4.487 4.470 -0.096 0.000 0.217 464 S C 0.378 175.073 174.600 0.159 0.000 0.975 464 S CA -0.337 57.949 58.200 0.143 0.000 0.912 464 S CB -0.090 63.155 63.200 0.075 0.000 0.776 464 S HN 0.441 nan 8.310 nan 0.000 0.526 465 D N 1.723 122.217 120.400 0.157 0.000 2.440 465 D HA 0.423 5.005 4.640 -0.096 0.000 0.239 465 D C -2.198 174.220 176.300 0.195 0.000 1.084 465 D CA -2.348 51.726 54.000 0.124 0.000 0.843 465 D CB 2.082 42.928 40.800 0.076 0.000 1.097 465 D HN -0.085 nan 8.370 nan 0.000 0.531 466 P HA -0.154 nan 4.420 nan 0.000 0.216 466 P C 1.047 178.473 177.300 0.210 0.000 1.153 466 P CA 1.004 64.225 63.100 0.202 0.000 0.858 466 P CB 0.523 32.188 31.700 -0.058 0.000 0.789 467 E N 0.126 120.391 120.200 0.108 0.000 2.110 467 E HA -0.178 4.114 4.350 -0.096 0.000 0.193 467 E C 1.734 178.364 176.600 0.050 0.000 0.988 467 E CA 1.466 57.908 56.400 0.069 0.000 0.804 467 E CB -0.476 29.257 29.700 0.056 0.000 0.745 467 E HN 0.120 nan 8.360 nan 0.000 0.458 468 K N -0.544 119.901 120.400 0.074 0.000 2.217 468 K HA -0.021 4.241 4.320 -0.096 0.000 0.202 468 K C 1.982 178.634 176.600 0.086 0.000 1.051 468 K CA 0.987 57.306 56.287 0.054 0.000 0.952 468 K CB 0.176 32.705 32.500 0.048 0.000 0.736 468 K HN 0.058 nan 8.250 nan 0.000 0.453 469 V N 0.853 120.863 119.914 0.161 0.000 2.453 469 V HA -0.173 3.889 4.120 -0.096 0.000 0.247 469 V C 2.229 178.514 176.094 0.317 0.000 1.048 469 V CA 1.189 63.602 62.300 0.190 0.000 1.049 469 V CB -0.151 31.781 31.823 0.181 0.000 0.672 469 V HN 0.032 nan 8.190 nan 0.000 0.457 470 V N -0.192 119.909 119.914 0.311 0.000 2.343 470 V HA -0.265 3.798 4.120 -0.096 0.000 0.247 470 V C 2.703 178.850 176.094 0.089 0.000 1.051 470 V CA 2.426 64.835 62.300 0.183 0.000 1.036 470 V CB -0.619 31.166 31.823 -0.064 0.000 0.654 470 V HN 0.629 nan 8.190 nan 0.000 0.451 471 S N -0.146 115.538 115.700 -0.027 0.000 2.356 471 S HA -0.203 4.209 4.470 -0.096 0.000 0.223 471 S C 2.130 176.733 174.600 0.006 0.000 1.032 471 S CA 1.785 59.937 58.200 -0.080 0.000 1.005 471 S CB -0.352 62.789 63.200 -0.098 0.000 0.867 471 S HN 0.614 nan 8.310 nan 0.000 0.449 472 A N 0.431 123.288 122.820 0.062 0.000 1.898 472 A HA 0.026 4.289 4.320 -0.096 0.000 0.216 472 A C 2.004 179.654 177.584 0.111 0.000 1.181 472 A CA 1.539 53.620 52.037 0.074 0.000 0.620 472 A CB -1.082 17.966 19.000 0.079 0.000 0.819 472 A HN 0.694 nan 8.150 nan 0.000 0.442 473 F N 0.639 120.631 119.950 0.070 0.000 2.134 473 F HA -0.148 4.325 4.527 -0.091 0.000 0.299 473 F C 1.848 177.693 175.800 0.076 0.000 1.097 473 F CA 1.800 59.862 58.000 0.104 0.000 1.264 473 F CB -0.192 38.932 39.000 0.206 0.000 1.001 473 F HN 0.140 nan 8.300 nan 0.000 0.479 474 L N -0.084 121.186 121.223 0.078 0.000 2.109 474 L HA -0.169 4.113 4.340 -0.096 0.000 0.207 474 L C 2.420 179.232 176.870 -0.096 0.000 1.086 474 L CA 1.300 56.123 54.840 -0.027 0.000 0.760 474 L CB -0.651 41.441 42.059 0.054 0.000 0.910 474 L HN 0.061 nan 8.230 nan 0.000 0.437 475 K N -0.263 120.087 120.400 -0.085 0.000 2.026 475 K HA -0.127 4.135 4.320 -0.096 0.000 0.208 475 K C 2.054 178.601 176.600 -0.089 0.000 1.048 475 K CA 1.216 57.424 56.287 -0.132 0.000 0.929 475 K CB -0.228 32.162 32.500 -0.182 0.000 0.713 475 K HN 0.060 nan 8.250 nan 0.000 0.439 476 V N 1.651 121.566 119.914 0.002 0.000 2.295 476 V HA -0.258 3.805 4.120 -0.096 0.000 0.246 476 V C 2.406 178.506 176.094 0.010 0.000 1.049 476 V CA 2.242 64.624 62.300 0.137 0.000 1.024 476 V CB -0.604 31.270 31.823 0.085 0.000 0.648 476 V HN 0.446 nan 8.190 nan 0.000 0.447 477 S N 1.037 116.614 115.700 -0.205 0.000 2.447 477 S HA -0.171 4.242 4.470 -0.096 0.000 0.233 477 S C 2.030 176.611 174.600 -0.032 0.000 1.006 477 S CA 1.373 59.451 58.200 -0.203 0.000 0.957 477 S CB -0.679 62.212 63.200 -0.515 0.000 0.773 477 S HN 0.744 nan 8.310 nan 0.000 0.507 478 S N 1.664 117.351 115.700 -0.022 0.000 2.474 478 S HA -0.031 4.381 4.470 -0.096 0.000 0.235 478 S C 1.591 176.251 174.600 0.100 0.000 0.997 478 S CA 0.663 58.885 58.200 0.035 0.000 0.949 478 S CB -0.784 62.412 63.200 -0.006 0.000 0.766 478 S HN 1.024 nan 8.310 nan 0.000 0.517 479 V N -2.289 117.699 119.914 0.123 0.000 3.542 479 V HA 0.481 4.543 4.120 -0.096 0.000 0.296 479 V C 0.396 176.577 176.094 0.145 0.000 1.364 479 V CA -0.989 61.396 62.300 0.142 0.000 1.118 479 V CB -1.538 30.393 31.823 0.180 0.000 0.972 479 V HN 0.353 nan 8.190 nan 0.000 0.430 480 F N 3.207 123.180 119.950 0.039 0.000 2.608 480 F HA 0.415 4.886 4.527 -0.093 0.000 0.380 480 F C 0.370 176.251 175.800 0.135 0.000 1.083 480 F CA 0.603 58.617 58.000 0.023 0.000 1.266 480 F CB 0.282 39.227 39.000 -0.091 0.000 1.076 480 F HN 0.061 nan 8.300 nan 0.000 0.574 481 K N 4.525 124.563 120.400 -0.603 0.000 2.464 481 K HA 0.146 4.409 4.320 -0.096 0.000 0.253 481 K C -1.368 174.907 176.600 -0.541 0.000 0.933 481 K CA -0.811 55.320 56.287 -0.260 0.000 0.801 481 K CB 1.679 34.098 32.500 -0.134 0.000 1.271 481 K HN 0.488 nan 8.250 nan 0.000 0.430 482 D N 2.267 122.604 120.400 -0.105 0.000 2.801 482 D HA -0.015 4.568 4.640 -0.096 0.000 0.232 482 D C -0.547 175.712 176.300 -0.069 0.000 1.128 482 D CA 0.465 54.449 54.000 -0.028 0.000 1.003 482 D CB 0.247 41.167 40.800 0.201 0.000 1.110 482 D HN 0.237 nan 8.370 nan 0.000 0.477 483 E N 0.512 120.617 120.200 -0.159 0.000 2.272 483 E HA 0.406 4.698 4.350 -0.096 0.000 0.269 483 E C 0.550 177.081 176.600 -0.115 0.000 0.877 483 E CA -0.689 55.649 56.400 -0.103 0.000 0.755 483 E CB 1.742 31.387 29.700 -0.093 0.000 1.192 483 E HN 0.104 nan 8.360 nan 0.000 0.422 484 A N 3.418 126.198 122.820 -0.068 0.000 1.879 484 A HA -0.342 3.920 4.320 -0.096 0.000 0.222 484 A C 1.964 179.504 177.584 -0.073 0.000 1.368 484 A CA 3.888 55.892 52.037 -0.056 0.000 0.707 484 A CB -1.829 17.151 19.000 -0.034 0.000 0.846 484 A HN 0.857 nan 8.150 nan 0.000 0.468 485 T N -2.623 111.890 114.554 -0.068 0.000 2.720 485 T HA -0.134 4.159 4.350 -0.096 0.000 0.268 485 T C 1.668 176.311 174.700 -0.096 0.000 1.037 485 T CA 1.981 64.039 62.100 -0.070 0.000 1.144 485 T CB -0.964 67.870 68.868 -0.057 0.000 0.864 485 T HN 0.179 nan 8.240 nan 0.000 0.444 486 V N 1.716 121.554 119.914 -0.126 0.000 2.379 486 V HA -0.043 4.019 4.120 -0.096 0.000 0.245 486 V C 2.961 178.918 176.094 -0.228 0.000 1.044 486 V CA 1.907 64.110 62.300 -0.161 0.000 1.036 486 V CB -0.830 30.886 31.823 -0.179 0.000 0.664 486 V HN 0.475 nan 8.190 nan 0.000 0.453 487 R N -0.093 120.225 120.500 -0.303 0.000 2.083 487 R HA -0.203 4.080 4.340 -0.096 0.000 0.237 487 R C 2.374 178.601 176.300 -0.122 0.000 1.137 487 R CA 2.239 58.146 56.100 -0.321 0.000 0.951 487 R CB -0.317 29.837 30.300 -0.242 0.000 0.851 487 R HN 0.481 nan 8.270 nan 0.000 0.434 488 M N -0.038 119.502 119.600 -0.101 0.000 2.117 488 M HA -0.125 4.297 4.480 -0.096 0.000 0.262 488 M C 2.148 178.402 176.300 -0.075 0.000 1.065 488 M CA 2.008 57.263 55.300 -0.074 0.000 1.114 488 M CB -0.112 32.457 32.600 -0.052 0.000 1.361 488 M HN 0.347 nan 8.290 nan 0.000 0.408 489 A N -0.509 122.261 122.820 -0.083 0.000 1.902 489 A HA -0.111 4.151 4.320 -0.096 0.000 0.217 489 A C 2.012 179.553 177.584 -0.072 0.000 1.181 489 A CA 1.806 53.792 52.037 -0.084 0.000 0.623 489 A CB -1.013 17.925 19.000 -0.102 0.000 0.818 489 A HN 0.415 nan 8.150 nan 0.000 0.443 490 V N -0.045 119.838 119.914 -0.051 0.000 2.307 490 V HA -0.293 3.770 4.120 -0.096 0.000 0.245 490 V C 2.644 178.738 176.094 0.000 0.000 1.045 490 V CA 2.177 64.480 62.300 0.005 0.000 1.024 490 V CB -0.921 30.969 31.823 0.112 0.000 0.651 490 V HN 0.637 nan 8.190 nan 0.000 0.449 491 Q N -0.355 119.413 119.800 -0.053 0.000 2.084 491 Q HA -0.235 4.047 4.340 -0.096 0.000 0.202 491 Q C 2.055 178.019 176.000 -0.059 0.000 0.978 491 Q CA 1.786 57.462 55.803 -0.211 0.000 0.844 491 Q CB -0.289 28.078 28.738 -0.618 0.000 0.898 491 Q HN 0.614 nan 8.270 nan 0.000 0.426 492 D N 0.461 120.840 120.400 -0.035 0.000 2.144 492 D HA -0.116 4.466 4.640 -0.096 0.000 0.199 492 D C 1.770 178.085 176.300 0.025 0.000 0.984 492 D CA 1.283 55.297 54.000 0.023 0.000 0.834 492 D CB -0.174 40.623 40.800 -0.004 0.000 0.955 492 D HN 0.259 nan 8.370 nan 0.000 0.465 493 A N 0.675 123.493 122.820 -0.003 0.000 1.873 493 A HA -0.125 4.137 4.320 -0.096 0.000 0.215 493 A C 2.552 180.153 177.584 0.028 0.000 1.186 493 A CA 1.153 53.183 52.037 -0.011 0.000 0.616 493 A CB -0.799 18.179 19.000 -0.037 0.000 0.823 493 A HN 0.130 nan 8.150 nan 0.000 0.442 494 V N 0.807 120.768 119.914 0.078 0.000 2.287 494 V HA -0.281 3.782 4.120 -0.096 0.000 0.248 494 V C 2.231 178.425 176.094 0.167 0.000 1.053 494 V CA 2.430 64.837 62.300 0.178 0.000 1.027 494 V CB -0.864 31.125 31.823 0.276 0.000 0.646 494 V HN 0.512 nan 8.190 nan 0.000 0.447 495 D N 0.313 120.836 120.400 0.206 0.000 2.104 495 D HA -0.141 4.441 4.640 -0.096 0.000 0.194 495 D C 2.216 178.438 176.300 -0.129 0.000 0.994 495 D CA 1.745 55.843 54.000 0.164 0.000 0.830 495 D CB -0.398 40.598 40.800 0.327 0.000 0.959 495 D HN 0.453 nan 8.370 nan 0.000 0.452 496 A N 0.573 123.356 122.820 -0.062 0.000 1.898 496 A HA -0.121 4.142 4.320 -0.096 0.000 0.216 496 A C 2.167 179.644 177.584 -0.179 0.000 1.181 496 A CA 1.067 53.038 52.037 -0.109 0.000 0.620 496 A CB -0.708 18.255 19.000 -0.061 0.000 0.819 496 A HN 0.248 nan 8.150 nan 0.000 0.442 497 L N -0.977 120.157 121.223 -0.149 0.000 2.005 497 L HA -0.123 4.159 4.340 -0.096 0.000 0.207 497 L C 2.275 178.930 176.870 -0.358 0.000 1.072 497 L CA 2.117 56.846 54.840 -0.185 0.000 0.744 497 L CB -0.472 41.542 42.059 -0.074 0.000 0.895 497 L HN 0.277 nan 8.230 nan 0.000 0.433 498 M N -0.751 118.608 119.600 -0.402 0.000 2.229 498 M HA -0.156 4.266 4.480 -0.096 0.000 0.264 498 M C 2.218 178.057 176.300 -0.768 0.000 1.063 498 M CA 1.439 56.337 55.300 -0.671 0.000 1.114 498 M CB -1.402 30.994 32.600 -0.340 0.000 1.387 498 M HN 0.548 nan 8.290 nan 0.000 0.420 499 Q N 0.789 120.085 119.800 -0.840 0.000 2.050 499 Q HA -0.213 4.069 4.340 -0.096 0.000 0.202 499 Q C 2.149 177.950 176.000 -0.331 0.000 0.980 499 Q CA 1.718 57.157 55.803 -0.606 0.000 0.840 499 Q CB -0.028 28.445 28.738 -0.442 0.000 0.898 499 Q HN 0.492 nan 8.270 nan 0.000 0.424 500 K N -0.303 119.895 120.400 -0.337 0.000 2.057 500 K HA -0.158 4.104 4.320 -0.096 0.000 0.207 500 K C 1.944 178.316 176.600 -0.380 0.000 1.049 500 K CA 1.222 57.344 56.287 -0.275 0.000 0.931 500 K CB -0.215 32.146 32.500 -0.233 0.000 0.714 500 K HN 0.276 nan 8.250 nan 0.000 0.440 501 A N 0.641 123.079 122.820 -0.637 0.000 1.855 501 A HA -0.080 4.182 4.320 -0.096 0.000 0.215 501 A C 2.014 179.001 177.584 -0.996 0.000 1.191 501 A CA 1.259 52.619 52.037 -1.128 0.000 0.613 501 A CB -0.946 17.035 19.000 -1.700 0.000 0.829 501 A HN 0.391 nan 8.150 nan 0.000 0.442 502 F N 0.304 119.893 119.950 -0.601 0.000 2.171 502 F HA -0.183 4.282 4.527 -0.104 0.000 0.300 502 F C 1.988 177.729 175.800 -0.098 0.000 1.090 502 F CA 0.903 58.767 58.000 -0.226 0.000 1.293 502 F CB -0.175 38.768 39.000 -0.095 0.000 1.013 502 F HN 0.205 nan 8.300 nan 0.000 0.486 503 N N 0.023 118.754 118.700 0.051 0.000 2.550 503 N HA -0.087 4.595 4.740 -0.096 0.000 0.186 503 N C 0.455 175.982 175.510 0.028 0.000 1.110 503 N CA 0.321 53.395 53.050 0.039 0.000 0.912 503 N CB -0.174 38.314 38.487 0.002 0.000 0.968 503 N HN -0.075 nan 8.380 nan 0.000 0.448 504 S N 0.065 115.778 115.700 0.020 0.000 2.448 504 S HA 0.132 4.544 4.470 -0.096 0.000 0.279 504 S C 1.315 175.983 174.600 0.114 0.000 1.195 504 S CA -0.586 57.645 58.200 0.053 0.000 1.051 504 S CB 0.395 63.628 63.200 0.053 0.000 0.948 504 S HN 0.347 nan 8.310 nan 0.000 0.493 505 S N 3.605 119.352 115.700 0.078 0.000 2.500 505 S HA -0.109 4.304 4.470 -0.096 0.000 0.239 505 S C 1.631 176.281 174.600 0.084 0.000 0.989 505 S CA 1.064 59.309 58.200 0.074 0.000 0.951 505 S CB -0.477 62.749 63.200 0.044 0.000 0.759 505 S HN 0.857 nan 8.310 nan 0.000 0.523 506 S N -0.115 115.645 115.700 0.100 0.000 2.503 506 S HA 0.281 4.693 4.470 -0.096 0.000 0.215 506 S C 0.217 174.890 174.600 0.122 0.000 1.003 506 S CA -0.691 57.562 58.200 0.088 0.000 0.910 506 S CB -0.686 62.557 63.200 0.071 0.000 0.790 506 S HN 0.415 nan 8.310 nan 0.000 0.514 507 F N 4.498 124.459 119.950 0.019 0.000 2.541 507 F HA 0.336 4.812 4.527 -0.085 0.000 0.378 507 F C 0.433 176.266 175.800 0.054 0.000 1.068 507 F CA -0.871 57.143 58.000 0.023 0.000 1.199 507 F CB 0.297 39.299 39.000 0.003 0.000 1.091 507 F HN 0.084 nan 8.300 nan 0.000 0.555 508 N N 4.300 122.703 118.700 -0.495 0.000 2.482 508 N HA 0.016 4.698 4.740 -0.096 0.000 0.242 508 N C 0.524 175.812 175.510 -0.370 0.000 1.100 508 N CA 0.210 53.074 53.050 -0.310 0.000 0.946 508 N CB 0.951 39.297 38.487 -0.236 0.000 1.227 508 N HN 0.691 nan 8.380 nan 0.000 0.508 509 S N 2.851 118.544 115.700 -0.012 0.000 2.419 509 S HA -0.060 4.353 4.470 -0.096 0.000 0.233 509 S C 1.535 176.265 174.600 0.217 0.000 1.016 509 S CA 0.556 58.925 58.200 0.282 0.000 0.974 509 S CB 0.078 63.476 63.200 0.330 0.000 0.786 509 S HN 0.612 nan 8.310 nan 0.000 0.492 510 N N 1.430 120.169 118.700 0.066 0.000 2.142 510 N HA -0.086 4.597 4.740 -0.096 0.000 0.186 510 N C 2.126 177.643 175.510 0.012 0.000 1.023 510 N CA 1.846 54.919 53.050 0.039 0.000 0.852 510 N CB -0.761 37.726 38.487 -0.001 0.000 0.998 510 N HN 0.656 nan 8.380 nan 0.000 0.424 511 T N -1.169 113.366 114.554 -0.033 0.000 2.821 511 T HA -0.114 4.178 4.350 -0.096 0.000 0.267 511 T C 1.899 176.585 174.700 -0.024 0.000 1.046 511 T CA 0.529 62.594 62.100 -0.057 0.000 1.139 511 T CB -0.692 68.116 68.868 -0.100 0.000 0.871 511 T HN 0.156 nan 8.240 nan 0.000 0.454 512 F N 1.875 121.760 119.950 -0.109 0.000 2.102 512 F HA 0.053 4.533 4.527 -0.078 0.000 0.298 512 F C 2.111 177.928 175.800 0.028 0.000 1.105 512 F CA 0.947 58.944 58.000 -0.006 0.000 1.239 512 F CB -0.534 38.551 39.000 0.142 0.000 0.991 512 F HN 0.088 nan 8.300 nan 0.000 0.474 513 L N 0.125 121.344 121.223 -0.007 0.000 2.017 513 L HA -0.193 4.090 4.340 -0.096 0.000 0.208 513 L C 2.166 178.903 176.870 -0.221 0.000 1.073 513 L CA 2.529 57.295 54.840 -0.123 0.000 0.745 513 L CB -1.421 40.687 42.059 0.082 0.000 0.894 513 L HN 0.254 nan 8.230 nan 0.000 0.432 514 T N 0.243 114.701 114.554 -0.161 0.000 2.684 514 T HA -0.157 4.136 4.350 -0.096 0.000 0.267 514 T C 1.936 176.520 174.700 -0.194 0.000 1.036 514 T CA 1.127 63.111 62.100 -0.193 0.000 1.148 514 T CB -0.071 68.716 68.868 -0.135 0.000 0.863 514 T HN 0.270 nan 8.240 nan 0.000 0.436 515 R N 0.871 121.276 120.500 -0.159 0.000 2.115 515 R HA 0.142 4.424 4.340 -0.096 0.000 0.230 515 R C 2.392 178.649 176.300 -0.072 0.000 1.111 515 R CA 0.527 56.580 56.100 -0.078 0.000 0.976 515 R CB -1.187 29.109 30.300 -0.006 0.000 0.870 515 R HN 0.395 nan 8.270 nan 0.000 0.445 516 L N 0.586 121.633 121.223 -0.294 0.000 2.017 516 L HA -0.136 4.147 4.340 -0.096 0.000 0.208 516 L C 2.153 178.936 176.870 -0.146 0.000 1.073 516 L CA 1.389 56.045 54.840 -0.306 0.000 0.745 516 L CB -0.274 41.410 42.059 -0.626 0.000 0.894 516 L HN 0.155 nan 8.230 nan 0.000 0.432 517 L N -1.182 119.921 121.223 -0.200 0.000 2.083 517 L HA -0.229 4.053 4.340 -0.096 0.000 0.209 517 L C 2.504 179.286 176.870 -0.146 0.000 1.083 517 L CA 0.844 55.572 54.840 -0.187 0.000 0.752 517 L CB -0.614 41.225 42.059 -0.367 0.000 0.899 517 L HN 0.132 nan 8.230 nan 0.000 0.433 518 V N -0.762 119.053 119.914 -0.164 0.000 2.261 518 V HA -0.312 3.751 4.120 -0.096 0.000 0.246 518 V C 2.491 178.477 176.094 -0.180 0.000 1.047 518 V CA 1.726 63.919 62.300 -0.178 0.000 1.015 518 V CB -0.731 30.961 31.823 -0.217 0.000 0.642 518 V HN 0.464 nan 8.190 nan 0.000 0.446 519 H N -1.085 117.939 119.070 -0.077 0.000 2.491 519 H HA 0.002 4.504 4.556 -0.091 0.000 0.290 519 H C 2.130 177.444 175.328 -0.022 0.000 1.050 519 H CA 1.357 57.379 56.048 -0.043 0.000 1.309 519 H CB -0.010 29.730 29.762 -0.036 0.000 1.392 519 H HN 0.387 nan 8.280 nan 0.000 0.554 520 M N -0.783 118.854 119.600 0.062 0.000 2.561 520 M HA 0.088 4.511 4.480 -0.096 0.000 0.238 520 M C 1.211 177.528 176.300 0.029 0.000 1.131 520 M CA 0.563 55.895 55.300 0.053 0.000 1.046 520 M CB 0.730 33.358 32.600 0.047 0.000 1.532 520 M HN 0.338 nan 8.290 nan 0.000 0.497 521 G N 0.827 109.626 108.800 -0.001 0.000 2.147 521 G HA2 -0.246 3.657 3.960 -0.096 0.000 0.244 521 G HA3 -0.246 3.657 3.960 -0.096 0.000 0.244 521 G C 0.519 175.431 174.900 0.019 0.000 1.005 521 G CA 0.049 45.148 45.100 -0.002 0.000 0.713 521 G HN 0.489 nan 8.290 nan 0.000 0.515 522 L N -1.587 119.650 121.223 0.022 0.000 2.513 522 L HA 0.514 4.796 4.340 -0.096 0.000 0.222 522 L C 0.822 177.765 176.870 0.122 0.000 1.096 522 L CA 0.184 55.081 54.840 0.094 0.000 0.857 522 L CB 0.286 42.421 42.059 0.127 0.000 1.026 522 L HN 0.290 nan 8.230 nan 0.000 0.469 523 L N 0.694 121.903 121.223 -0.023 0.000 2.431 523 L HA 0.373 4.655 4.340 -0.096 0.000 0.266 523 L C -0.190 176.644 176.870 -0.060 0.000 0.978 523 L CA -0.614 54.188 54.840 -0.063 0.000 0.822 523 L CB 1.571 43.425 42.059 -0.343 0.000 1.310 523 L HN 0.040 nan 8.230 nan 0.000 0.409 524 K N 2.165 122.553 120.400 -0.020 0.000 2.120 524 K HA 0.751 5.014 4.320 -0.096 0.000 0.245 524 K C -0.634 175.930 176.600 -0.060 0.000 1.024 524 K CA -0.240 56.027 56.287 -0.033 0.000 0.906 524 K CB 0.974 33.470 32.500 -0.007 0.000 1.051 524 K HN 0.713 nan 8.250 nan 0.000 0.491 525 S N -0.570 115.092 115.700 -0.063 0.000 2.579 525 S HA 0.187 4.599 4.470 -0.096 0.000 0.272 525 S C 0.260 174.829 174.600 -0.051 0.000 1.141 525 S CA -1.006 57.152 58.200 -0.069 0.000 0.843 525 S CB 1.762 64.900 63.200 -0.102 0.000 1.122 525 S HN 0.751 nan 8.310 nan 0.000 0.468 526 E N 0.890 121.064 120.200 -0.044 0.000 2.107 526 E HA -0.061 4.231 4.350 -0.096 0.000 0.191 526 E C 0.137 176.717 176.600 -0.034 0.000 0.982 526 E CA 1.102 57.483 56.400 -0.032 0.000 0.809 526 E CB -0.082 29.603 29.700 -0.026 0.000 0.756 526 E HN 0.821 nan 8.360 nan 0.000 0.459 527 D N 1.115 121.489 120.400 -0.043 0.000 2.312 527 D HA 0.105 4.688 4.640 -0.096 0.000 0.248 527 D C -0.364 175.904 176.300 -0.054 0.000 1.086 527 D CA -0.290 53.686 54.000 -0.041 0.000 0.948 527 D CB 1.075 41.852 40.800 -0.037 0.000 1.162 527 D HN -0.236 nan 8.370 nan 0.000 0.446 528 K N 0.379 120.753 120.400 -0.043 0.000 2.258 528 K HA 0.386 4.649 4.320 -0.096 0.000 0.284 528 K C -0.164 176.400 176.600 -0.060 0.000 1.051 528 K CA -0.762 55.497 56.287 -0.047 0.000 0.923 528 K CB 1.591 34.074 32.500 -0.028 0.000 1.046 528 K HN 0.443 nan 8.250 nan 0.000 0.474 529 V N -0.312 119.547 119.914 -0.091 0.000 3.001 529 V HA 0.499 4.562 4.120 -0.096 0.000 0.314 529 V C -0.918 175.135 176.094 -0.069 0.000 1.099 529 V CA -1.267 60.963 62.300 -0.117 0.000 0.989 529 V CB 1.729 33.352 31.823 -0.333 0.000 1.040 529 V HN 0.750 nan 8.190 nan 0.000 0.434 530 K N 2.598 122.987 120.400 -0.017 0.000 2.299 530 K HA 0.796 5.058 4.320 -0.096 0.000 0.268 530 K C -0.024 176.593 176.600 0.030 0.000 1.075 530 K CA -0.098 56.194 56.287 0.008 0.000 0.936 530 K CB 1.339 33.853 32.500 0.022 0.000 1.228 530 K HN 1.118 nan 8.250 nan 0.000 0.454 531 A N 5.477 128.301 122.820 0.006 0.000 2.488 531 A HA 0.204 4.467 4.320 -0.096 0.000 0.249 531 A C 0.672 178.281 177.584 0.041 0.000 1.083 531 A CA -0.816 51.235 52.037 0.024 0.000 0.768 531 A CB -0.339 18.663 19.000 0.004 0.000 1.017 531 A HN 0.956 nan 8.150 nan 0.000 0.496 532 I N 0.261 120.867 120.570 0.059 0.000 2.872 532 I HA 0.249 4.362 4.170 -0.096 0.000 0.291 532 I C 1.132 177.274 176.117 0.042 0.000 1.216 532 I CA 0.307 61.636 61.300 0.049 0.000 1.424 532 I CB 0.509 38.541 38.000 0.053 0.000 1.351 532 I HN 0.586 nan 8.210 nan 0.000 0.592 533 A N 3.937 126.780 122.820 0.038 0.000 2.021 533 A HA -0.000 4.262 4.320 -0.096 0.000 0.216 533 A C 0.927 178.540 177.584 0.048 0.000 1.163 533 A CA 0.846 52.905 52.037 0.037 0.000 0.676 533 A CB -0.499 18.520 19.000 0.031 0.000 0.818 533 A HN 0.850 nan 8.150 nan 0.000 0.453 534 N N -0.263 118.473 118.700 0.060 0.000 2.399 534 N HA 0.463 5.145 4.740 -0.096 0.000 0.280 534 N C -0.074 175.494 175.510 0.097 0.000 1.008 534 N CA -0.412 52.688 53.050 0.084 0.000 0.894 534 N CB 1.292 39.838 38.487 0.098 0.000 1.273 534 N HN 0.085 nan 8.380 nan 0.000 0.486 535 L N 2.897 124.181 121.223 0.102 0.000 2.592 535 L HA 0.092 4.375 4.340 -0.096 0.000 0.227 535 L C 1.396 178.322 176.870 0.094 0.000 1.127 535 L CA -0.067 54.824 54.840 0.086 0.000 0.884 535 L CB -0.390 41.709 42.059 0.066 0.000 1.065 535 L HN 0.580 nan 8.230 nan 0.000 0.457 536 Y N 1.745 122.061 120.300 0.027 0.000 2.053 536 Y HA -0.277 4.216 4.550 -0.096 0.000 0.277 536 Y C 2.291 178.183 175.900 -0.014 0.000 1.159 536 Y CA 1.863 59.980 58.100 0.029 0.000 1.125 536 Y CB -0.667 37.837 38.460 0.074 0.000 0.969 536 Y HN 0.094 nan 8.280 nan 0.000 0.492 537 G N -0.200 108.530 108.800 -0.117 0.000 2.459 537 G HA2 -0.223 3.679 3.960 -0.096 0.000 0.217 537 G HA3 -0.223 3.679 3.960 -0.096 0.000 0.217 537 G C -0.530 174.199 174.900 -0.285 0.000 1.183 537 G CA 1.028 45.985 45.100 -0.239 0.000 0.776 537 G HN 0.389 nan 8.290 nan 0.000 0.552 538 P HA -0.052 nan 4.420 nan 0.000 0.215 538 P C 2.025 179.325 177.300 -0.001 0.000 1.153 538 P CA 0.769 63.862 63.100 -0.012 0.000 0.853 538 P CB -0.099 31.656 31.700 0.092 0.000 0.788 539 L N -2.249 118.915 121.223 -0.098 0.000 2.056 539 L HA -0.134 4.149 4.340 -0.096 0.000 0.207 539 L C 2.396 179.122 176.870 -0.240 0.000 1.078 539 L CA 1.211 55.979 54.840 -0.120 0.000 0.749 539 L CB -0.788 41.205 42.059 -0.110 0.000 0.901 539 L HN -0.006 nan 8.230 nan 0.000 0.433 540 M N -0.468 118.838 119.600 -0.491 0.000 2.175 540 M HA -0.092 4.330 4.480 -0.096 0.000 0.264 540 M C 2.566 178.566 176.300 -0.500 0.000 1.063 540 M CA 1.696 56.576 55.300 -0.700 0.000 1.119 540 M CB -1.290 30.370 32.600 -1.567 0.000 1.377 540 M HN 0.271 nan 8.290 nan 0.000 0.415 541 A N 0.453 123.049 122.820 -0.373 0.000 1.898 541 A HA -0.099 4.164 4.320 -0.096 0.000 0.216 541 A C 2.320 180.007 177.584 0.172 0.000 1.181 541 A CA 1.211 53.208 52.037 -0.068 0.000 0.620 541 A CB -0.885 18.038 19.000 -0.130 0.000 0.819 541 A HN 0.449 nan 8.150 nan 0.000 0.442 542 L N -0.495 120.837 121.223 0.181 0.000 2.083 542 L HA -0.211 4.072 4.340 -0.096 0.000 0.209 542 L C 2.500 179.335 176.870 -0.058 0.000 1.083 542 L CA 1.551 56.452 54.840 0.102 0.000 0.752 542 L CB -0.595 41.497 42.059 0.054 0.000 0.899 542 L HN 0.516 nan 8.230 nan 0.000 0.433 543 N N -0.317 118.330 118.700 -0.089 0.000 2.094 543 N HA -0.291 4.391 4.740 -0.096 0.000 0.191 543 N C 1.910 177.372 175.510 -0.082 0.000 1.023 543 N CA 1.793 54.771 53.050 -0.121 0.000 0.857 543 N CB -0.083 38.321 38.487 -0.139 0.000 1.013 543 N HN 0.358 nan 8.380 nan 0.000 0.426 544 H N -0.306 118.706 119.070 -0.097 0.000 2.299 544 H HA 0.018 4.516 4.556 -0.097 0.000 0.302 544 H C 2.273 177.562 175.328 -0.064 0.000 1.078 544 H CA 1.985 58.005 56.048 -0.047 0.000 1.323 544 H CB -0.376 29.399 29.762 0.021 0.000 1.381 544 H HN 0.260 nan 8.280 nan 0.000 0.498 545 M N 0.513 120.101 119.600 -0.019 0.000 2.082 545 M HA -0.176 4.246 4.480 -0.096 0.000 0.258 545 M C 2.079 178.095 176.300 -0.474 0.000 1.069 545 M CA 2.349 57.593 55.300 -0.093 0.000 1.102 545 M CB -0.166 32.518 32.600 0.140 0.000 1.336 545 M HN 0.359 nan 8.290 nan 0.000 0.404 546 V N -1.438 118.084 119.914 -0.653 0.000 3.026 546 V HA -0.204 3.858 4.120 -0.096 0.000 0.265 546 V C 1.388 177.204 176.094 -0.463 0.000 1.121 546 V CA 1.617 63.332 62.300 -0.975 0.000 1.142 546 V CB -1.250 30.098 31.823 -0.792 0.000 0.730 546 V HN 0.632 nan 8.190 nan 0.000 0.503 547 Q N -0.279 119.297 119.800 -0.375 0.000 2.360 547 Q HA 0.179 4.461 4.340 -0.096 0.000 0.202 547 Q C 0.270 176.101 176.000 -0.281 0.000 0.915 547 Q CA -0.048 55.597 55.803 -0.263 0.000 0.943 547 Q CB 0.241 28.841 28.738 -0.229 0.000 1.064 547 Q HN 0.638 nan 8.270 nan 0.000 0.511 548 Q N 0.573 120.127 119.800 -0.410 0.000 2.227 548 Q HA 0.070 4.353 4.340 -0.096 0.000 0.245 548 Q C 0.387 176.163 176.000 -0.373 0.000 0.926 548 Q CA -0.024 55.500 55.803 -0.465 0.000 0.895 548 Q CB 0.820 29.045 28.738 -0.855 0.000 1.230 548 Q HN 0.095 nan 8.270 nan 0.000 0.450 549 D N 0.763 121.029 120.400 -0.223 0.000 2.178 549 D HA -0.158 4.424 4.640 -0.096 0.000 0.201 549 D C 1.661 177.923 176.300 -0.064 0.000 0.980 549 D CA 1.387 55.329 54.000 -0.096 0.000 0.842 549 D CB -0.022 40.771 40.800 -0.012 0.000 0.948 549 D HN 0.651 nan 8.370 nan 0.000 0.472 550 Y N -0.010 120.323 120.300 0.055 0.000 2.571 550 Y HA 0.065 4.556 4.550 -0.099 0.000 0.294 550 Y C 0.629 176.524 175.900 -0.009 0.000 1.141 550 Y CA -0.713 57.420 58.100 0.055 0.000 1.308 550 Y CB -1.089 37.445 38.460 0.123 0.000 1.002 550 Y HN -0.222 nan 8.280 nan 0.000 0.551 551 F N 4.893 124.612 119.950 -0.386 0.000 2.506 551 F HA 0.415 4.882 4.527 -0.101 0.000 0.371 551 F C -2.521 173.065 175.800 -0.356 0.000 1.078 551 F CA -3.962 53.811 58.000 -0.379 0.000 1.195 551 F CB 0.479 39.261 39.000 -0.363 0.000 1.099 551 F HN -0.127 nan 8.300 nan 0.000 0.548 552 P HA 0.089 nan 4.420 nan 0.000 0.269 552 P C 0.010 176.698 177.300 -1.019 0.000 1.263 552 P CA 0.084 62.628 63.100 -0.926 0.000 0.813 552 P CB 0.485 31.686 31.700 -0.831 0.000 0.868 553 K N 2.736 122.820 120.400 -0.527 0.000 2.218 553 K HA -0.188 4.075 4.320 -0.096 0.000 0.205 553 K C 1.790 178.271 176.600 -0.198 0.000 1.046 553 K CA 1.512 57.640 56.287 -0.265 0.000 0.933 553 K CB -0.304 32.137 32.500 -0.099 0.000 0.728 553 K HN 0.415 nan 8.250 nan 0.000 0.454 554 A N 1.028 123.712 122.820 -0.228 0.000 2.125 554 A HA -0.085 4.177 4.320 -0.096 0.000 0.219 554 A C 1.904 179.427 177.584 -0.102 0.000 1.156 554 A CA 1.021 52.980 52.037 -0.129 0.000 0.671 554 A CB -0.378 18.551 19.000 -0.117 0.000 0.794 554 A HN 0.184 nan 8.150 nan 0.000 0.459 555 L N -1.348 119.757 121.223 -0.197 0.000 2.418 555 L HA -0.025 4.258 4.340 -0.096 0.000 0.218 555 L C 2.921 179.875 176.870 0.141 0.000 1.125 555 L CA 0.524 55.335 54.840 -0.048 0.000 0.835 555 L CB -0.481 41.511 42.059 -0.111 0.000 0.953 555 L HN 0.421 nan 8.230 nan 0.000 0.454 556 A N 1.357 124.280 122.820 0.172 0.000 1.892 556 A HA -0.152 4.110 4.320 -0.096 0.000 0.218 556 A C -0.055 177.623 177.584 0.157 0.000 1.188 556 A CA 1.772 53.961 52.037 0.253 0.000 0.631 556 A CB -1.727 17.412 19.000 0.231 0.000 0.822 556 A HN 0.260 nan 8.150 nan 0.000 0.447 557 P HA -0.108 nan 4.420 nan 0.000 0.217 557 P C 1.209 178.582 177.300 0.122 0.000 1.150 557 P CA 0.776 63.934 63.100 0.097 0.000 0.832 557 P CB -0.065 31.675 31.700 0.067 0.000 0.787 558 L N -1.507 119.802 121.223 0.142 0.000 2.056 558 L HA -0.114 4.168 4.340 -0.096 0.000 0.207 558 L C 2.480 179.512 176.870 0.271 0.000 1.078 558 L CA 1.618 56.584 54.840 0.210 0.000 0.749 558 L CB -1.595 40.560 42.059 0.160 0.000 0.901 558 L HN -0.048 nan 8.230 nan 0.000 0.433 559 L N -1.243 120.103 121.223 0.205 0.000 2.046 559 L HA -0.230 4.053 4.340 -0.096 0.000 0.208 559 L C 2.485 179.452 176.870 0.161 0.000 1.077 559 L CA 0.981 55.932 54.840 0.185 0.000 0.747 559 L CB -0.244 41.910 42.059 0.159 0.000 0.896 559 L HN 0.277 nan 8.230 nan 0.000 0.432 560 L N 0.036 121.335 121.223 0.126 0.000 2.042 560 L HA -0.186 4.097 4.340 -0.096 0.000 0.210 560 L C 2.625 179.538 176.870 0.072 0.000 1.076 560 L CA 2.099 56.992 54.840 0.088 0.000 0.749 560 L CB -0.796 41.323 42.059 0.101 0.000 0.893 560 L HN 0.196 nan 8.230 nan 0.000 0.432 561 A N -1.232 121.628 122.820 0.066 0.000 1.908 561 A HA -0.222 4.040 4.320 -0.096 0.000 0.218 561 A C 2.031 179.477 177.584 -0.229 0.000 1.181 561 A CA 2.092 54.080 52.037 -0.082 0.000 0.627 561 A CB -1.010 17.921 19.000 -0.116 0.000 0.818 561 A HN 0.474 nan 8.150 nan 0.000 0.445 562 F N -1.247 118.717 119.950 0.022 0.000 2.743 562 F HA 0.077 4.589 4.527 -0.026 0.000 0.297 562 F C 1.980 177.787 175.800 0.012 0.000 1.131 562 F CA 0.503 58.511 58.000 0.014 0.000 1.426 562 F CB 0.316 39.321 39.000 0.008 0.000 1.116 562 F HN 0.016 nan 8.300 nan 0.000 0.583 563 V N -0.704 119.285 119.914 0.125 0.000 2.878 563 V HA -0.139 3.923 4.120 -0.096 0.000 0.250 563 V C 2.302 178.419 176.094 0.038 0.000 1.075 563 V CA 1.979 64.322 62.300 0.071 0.000 1.096 563 V CB -0.718 31.128 31.823 0.038 0.000 0.724 563 V HN 0.459 nan 8.190 nan 0.000 0.467 564 T N -2.352 112.217 114.554 0.024 0.000 3.054 564 T HA -0.016 4.277 4.350 -0.096 0.000 0.259 564 T C 1.006 175.703 174.700 -0.005 0.000 1.092 564 T CA 0.172 62.285 62.100 0.023 0.000 1.121 564 T CB -0.054 68.835 68.868 0.035 0.000 0.912 564 T HN 0.354 nan 8.240 nan 0.000 0.489 565 K N 2.936 123.308 120.400 -0.047 0.000 2.412 565 K HA 0.205 4.467 4.320 -0.096 0.000 0.281 565 K C -2.612 173.980 176.600 -0.012 0.000 1.027 565 K CA -1.788 54.457 56.287 -0.071 0.000 0.989 565 K CB 0.146 32.546 32.500 -0.167 0.000 0.935 565 K HN 0.067 nan 8.250 nan 0.000 0.475 566 P HA -0.070 nan 4.420 nan 0.000 0.261 566 P C -1.156 176.157 177.300 0.021 0.000 1.173 566 P CA 0.388 63.495 63.100 0.011 0.000 0.760 566 P CB 0.391 32.095 31.700 0.007 0.000 0.783 567 N N 1.344 120.061 118.700 0.028 0.000 2.635 567 N HA 0.037 4.719 4.740 -0.096 0.000 0.260 567 N C 0.412 175.939 175.510 0.029 0.000 1.078 567 N CA -0.249 52.821 53.050 0.033 0.000 1.012 567 N CB 1.200 39.715 38.487 0.047 0.000 1.677 567 N HN 0.013 nan 8.380 nan 0.000 0.514 568 S N 1.637 117.354 115.700 0.027 0.000 2.383 568 S HA -0.159 4.254 4.470 -0.096 0.000 0.229 568 S C 1.863 176.479 174.600 0.026 0.000 1.030 568 S CA 1.744 59.959 58.200 0.025 0.000 1.002 568 S CB -0.112 63.102 63.200 0.022 0.000 0.829 568 S HN 0.710 nan 8.310 nan 0.000 0.467 569 A N 0.986 123.824 122.820 0.030 0.000 1.972 569 A HA 0.042 4.305 4.320 -0.096 0.000 0.219 569 A C 2.060 179.664 177.584 0.034 0.000 1.169 569 A CA 1.011 53.069 52.037 0.034 0.000 0.635 569 A CB -0.520 18.502 19.000 0.038 0.000 0.810 569 A HN 0.471 nan 8.150 nan 0.000 0.446 570 L N -1.261 119.979 121.223 0.029 0.000 2.162 570 L HA -0.083 4.199 4.340 -0.096 0.000 0.205 570 L C 2.389 179.259 176.870 -0.001 0.000 1.086 570 L CA 1.069 55.919 54.840 0.016 0.000 0.778 570 L CB -0.472 41.598 42.059 0.018 0.000 0.928 570 L HN 0.393 nan 8.230 nan 0.000 0.446 571 E N 0.134 120.340 120.200 0.009 0.000 2.204 571 E HA -0.171 4.122 4.350 -0.096 0.000 0.195 571 E C 2.097 178.702 176.600 0.008 0.000 0.990 571 E CA 1.425 57.830 56.400 0.008 0.000 0.821 571 E CB 0.019 29.732 29.700 0.022 0.000 0.750 571 E HN 0.470 nan 8.360 nan 0.000 0.477 572 S N -0.795 114.915 115.700 0.018 0.000 2.562 572 S HA -0.010 4.402 4.470 -0.096 0.000 0.221 572 S C 1.138 175.757 174.600 0.032 0.000 0.975 572 S CA 0.014 58.228 58.200 0.023 0.000 0.918 572 S CB 0.128 63.344 63.200 0.027 0.000 0.772 572 S HN 0.178 nan 8.310 nan 0.000 0.531 573 C N 2.172 121.490 119.300 0.031 0.000 2.667 573 C HA 0.500 4.902 4.460 -0.096 0.000 0.261 573 C C 1.933 176.922 174.990 -0.002 0.000 1.590 573 C CA -0.768 58.290 59.018 0.067 0.000 1.668 573 C CB -1.470 26.333 27.740 0.106 0.000 2.962 573 C HN 0.522 nan 8.230 nan 0.000 0.525 574 S N 1.416 117.081 115.700 -0.057 0.000 2.372 574 S HA -0.249 4.163 4.470 -0.096 0.000 0.227 574 S C 1.527 175.917 174.600 -0.350 0.000 1.044 574 S CA 1.894 59.927 58.200 -0.278 0.000 1.050 574 S CB -0.351 62.776 63.200 -0.122 0.000 0.901 574 S HN 0.758 nan 8.310 nan 0.000 0.447 575 F N 2.423 122.301 119.950 -0.120 0.000 2.075 575 F HA -0.119 4.351 4.527 -0.095 0.000 0.297 575 F C 2.415 178.219 175.800 0.007 0.000 1.113 575 F CA 1.198 59.200 58.000 0.002 0.000 1.218 575 F CB -0.889 38.158 39.000 0.078 0.000 0.984 575 F HN 0.171 nan 8.300 nan 0.000 0.472 576 A N 0.514 123.385 122.820 0.085 0.000 1.933 576 A HA -0.215 4.047 4.320 -0.096 0.000 0.218 576 A C 2.417 179.896 177.584 -0.174 0.000 1.175 576 A CA 1.773 53.779 52.037 -0.052 0.000 0.628 576 A CB -0.905 18.145 19.000 0.083 0.000 0.814 576 A HN 0.496 nan 8.150 nan 0.000 0.444 577 R N -1.319 119.081 120.500 -0.166 0.000 2.073 577 R HA -0.180 4.102 4.340 -0.096 0.000 0.234 577 R C 2.113 178.322 176.300 -0.151 0.000 1.134 577 R CA 1.722 57.720 56.100 -0.169 0.000 0.952 577 R CB -0.448 29.741 30.300 -0.185 0.000 0.850 577 R HN 0.635 nan 8.270 nan 0.000 0.433 578 H N -0.113 118.874 119.070 -0.138 0.000 2.387 578 H HA -0.018 4.480 4.556 -0.096 0.000 0.299 578 H C 2.316 177.497 175.328 -0.245 0.000 1.090 578 H CA 1.687 57.640 56.048 -0.160 0.000 1.332 578 H CB -0.365 29.323 29.762 -0.123 0.000 1.386 578 H HN 0.204 nan 8.280 nan 0.000 0.516 579 S N 0.760 116.324 115.700 -0.227 0.000 2.356 579 S HA -0.091 4.322 4.470 -0.096 0.000 0.223 579 S C 2.350 176.813 174.600 -0.228 0.000 1.032 579 S CA 0.625 58.653 58.200 -0.285 0.000 1.005 579 S CB -0.366 62.576 63.200 -0.429 0.000 0.867 579 S HN 0.278 nan 8.310 nan 0.000 0.449 580 L N 1.203 122.297 121.223 -0.214 0.000 2.046 580 L HA -0.086 4.197 4.340 -0.096 0.000 0.208 580 L C 2.105 178.828 176.870 -0.245 0.000 1.077 580 L CA 1.396 56.119 54.840 -0.196 0.000 0.747 580 L CB -0.387 41.580 42.059 -0.153 0.000 0.896 580 L HN 0.347 nan 8.230 nan 0.000 0.432 581 L N -0.888 120.169 121.223 -0.277 0.000 2.017 581 L HA -0.242 4.041 4.340 -0.096 0.000 0.208 581 L C 2.780 179.091 176.870 -0.932 0.000 1.073 581 L CA 1.069 55.617 54.840 -0.487 0.000 0.745 581 L CB -0.626 41.232 42.059 -0.335 0.000 0.894 581 L HN 0.346 nan 8.230 nan 0.000 0.432 582 Q N -0.429 119.005 119.800 -0.610 0.000 2.135 582 Q HA -0.183 4.100 4.340 -0.096 0.000 0.204 582 Q C 2.215 178.036 176.000 -0.298 0.000 0.981 582 Q CA 2.073 57.606 55.803 -0.450 0.000 0.856 582 Q CB -0.491 28.158 28.738 -0.148 0.000 0.902 582 Q HN 0.504 nan 8.270 nan 0.000 0.425 583 T N 1.519 115.921 114.554 -0.254 0.000 2.777 583 T HA -0.038 4.255 4.350 -0.096 0.000 0.266 583 T C 2.047 176.660 174.700 -0.144 0.000 1.040 583 T CA 0.608 62.612 62.100 -0.160 0.000 1.141 583 T CB -0.155 68.618 68.868 -0.157 0.000 0.868 583 T HN 0.175 nan 8.240 nan 0.000 0.444 584 L N -0.123 120.975 121.223 -0.209 0.000 2.131 584 L HA -0.096 4.186 4.340 -0.096 0.000 0.210 584 L C 2.223 179.108 176.870 0.025 0.000 1.092 584 L CA 1.432 56.208 54.840 -0.107 0.000 0.759 584 L CB -0.638 41.350 42.059 -0.117 0.000 0.903 584 L HN 0.427 nan 8.230 nan 0.000 0.435 585 Y N 0.018 120.311 120.300 -0.011 0.000 2.333 585 Y HA -0.216 4.276 4.550 -0.097 0.000 0.290 585 Y C 2.293 178.188 175.900 -0.008 0.000 1.144 585 Y CA 0.502 58.597 58.100 -0.007 0.000 1.228 585 Y CB -0.098 38.355 38.460 -0.012 0.000 0.985 585 Y HN 0.158 nan 8.280 nan 0.000 0.542 586 K N 0.008 120.482 120.400 0.124 0.000 2.426 586 K HA 0.082 4.345 4.320 -0.096 0.000 0.193 586 K C 0.689 177.313 176.600 0.040 0.000 1.028 586 K CA -0.075 56.251 56.287 0.066 0.000 1.047 586 K CB 0.275 32.795 32.500 0.033 0.000 0.821 586 K HN -0.009 nan 8.250 nan 0.000 0.513 587 V N 0.000 119.940 119.914 0.044 0.000 2.409 587 V HA 0.000 4.062 4.120 -0.096 0.000 0.244 587 V CA 0.000 62.327 62.300 0.046 0.000 1.235 587 V CB 0.000 31.872 31.823 0.081 0.000 1.184 587 V HN 0.000 nan 8.190 nan 0.000 0.556