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 2grq_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 0.000 177.302 177.300 0.003 0.000 1.155 431 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 431 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 432 A N 0.164 122.986 122.820 0.003 0.000 2.564 432 A HA 0.846 5.109 4.320 -0.095 0.000 0.288 432 A C -1.761 175.837 177.584 0.023 0.000 1.164 432 A CA -0.205 51.846 52.037 0.022 0.000 0.712 432 A CB 1.493 20.513 19.000 0.033 0.000 1.303 432 A HN 0.751 nan 8.150 nan 0.000 0.418 433 D N -1.665 118.766 120.400 0.052 0.000 2.523 433 D HA 0.505 5.088 4.640 -0.095 0.000 0.236 433 D C 0.455 176.812 176.300 0.096 0.000 1.094 433 D CA -0.504 53.527 54.000 0.053 0.000 0.942 433 D CB 1.205 42.034 40.800 0.049 0.000 1.447 433 D HN 0.158 nan 8.370 nan 0.000 0.479 434 V N 0.889 120.853 119.914 0.083 0.000 2.343 434 V HA -0.222 3.841 4.120 -0.095 0.000 0.247 434 V C 2.248 178.445 176.094 0.171 0.000 1.051 434 V CA 2.151 64.533 62.300 0.136 0.000 1.036 434 V CB -0.791 31.083 31.823 0.085 0.000 0.654 434 V HN 0.698 nan 8.190 nan 0.000 0.451 435 S N -0.250 115.515 115.700 0.109 0.000 2.368 435 S HA -0.210 4.203 4.470 -0.095 0.000 0.225 435 S C 2.107 176.772 174.600 0.107 0.000 1.030 435 S CA 2.041 60.293 58.200 0.087 0.000 0.999 435 S CB -0.427 62.810 63.200 0.062 0.000 0.844 435 S HN 0.692 nan 8.310 nan 0.000 0.459 436 T N 1.680 116.318 114.554 0.140 0.000 2.788 436 T HA -0.047 4.246 4.350 -0.095 0.000 0.268 436 T C 1.417 176.247 174.700 0.216 0.000 1.044 436 T CA 1.107 63.316 62.100 0.182 0.000 1.139 436 T CB -0.380 68.579 68.868 0.152 0.000 0.867 436 T HN 0.435 nan 8.240 nan 0.000 0.454 437 F N 1.934 121.928 119.950 0.073 0.000 2.075 437 F HA 0.006 4.476 4.527 -0.095 0.000 0.297 437 F C 1.871 177.697 175.800 0.044 0.000 1.113 437 F CA 1.118 59.154 58.000 0.060 0.000 1.218 437 F CB -0.636 38.381 39.000 0.029 0.000 0.984 437 F HN 0.033 nan 8.300 nan 0.000 0.472 438 L N -0.030 121.094 121.223 -0.164 0.000 2.131 438 L HA -0.178 4.105 4.340 -0.095 0.000 0.210 438 L C 2.735 179.436 176.870 -0.281 0.000 1.092 438 L CA 1.017 55.679 54.840 -0.296 0.000 0.759 438 L CB -1.152 40.860 42.059 -0.079 0.000 0.903 438 L HN 0.308 nan 8.230 nan 0.000 0.435 439 A N -0.244 122.468 122.820 -0.180 0.000 1.873 439 A HA -0.076 4.187 4.320 -0.095 0.000 0.215 439 A C 0.777 177.979 177.584 -0.637 0.000 1.186 439 A CA 1.174 53.017 52.037 -0.324 0.000 0.616 439 A CB -0.217 18.724 19.000 -0.097 0.000 0.823 439 A HN 0.337 nan 8.150 nan 0.000 0.442 440 F N -0.338 119.533 119.950 -0.132 0.000 2.660 440 F HA 0.356 4.827 4.527 -0.092 0.000 0.352 440 F C -2.800 172.893 175.800 -0.178 0.000 1.257 440 F CA -2.586 55.344 58.000 -0.117 0.000 1.200 440 F CB 1.043 40.013 39.000 -0.050 0.000 1.473 440 F HN -0.060 nan 8.300 nan 0.000 0.561 441 P HA 0.142 nan 4.420 nan 0.000 0.264 441 P C -0.282 176.994 177.300 -0.040 0.000 1.193 441 P CA 0.265 63.115 63.100 -0.416 0.000 0.763 441 P CB 0.987 32.378 31.700 -0.515 0.000 0.810 442 S N 2.221 118.013 115.700 0.154 0.000 2.537 442 S HA 0.484 4.897 4.470 -0.095 0.000 0.271 442 S C -2.577 172.166 174.600 0.237 0.000 1.148 442 S CA -1.456 56.845 58.200 0.168 0.000 0.868 442 S CB 1.646 64.923 63.200 0.129 0.000 1.115 442 S HN 0.016 nan 8.310 nan 0.000 0.461 443 P HA -0.093 nan 4.420 nan 0.000 0.216 443 P C 0.976 178.310 177.300 0.057 0.000 1.153 443 P CA 1.510 64.662 63.100 0.088 0.000 0.858 443 P CB 0.060 31.782 31.700 0.037 0.000 0.789 444 E N -0.233 120.002 120.200 0.058 0.000 2.077 444 E HA -0.165 4.128 4.350 -0.095 0.000 0.193 444 E C 1.865 178.488 176.600 0.039 0.000 0.989 444 E CA 1.310 57.730 56.400 0.033 0.000 0.800 444 E CB -0.698 29.021 29.700 0.031 0.000 0.746 444 E HN 0.260 nan 8.360 nan 0.000 0.452 445 K N -0.031 120.433 120.400 0.107 0.000 2.097 445 K HA -0.105 4.158 4.320 -0.095 0.000 0.206 445 K C 2.039 178.624 176.600 -0.026 0.000 1.049 445 K CA 0.769 57.134 56.287 0.129 0.000 0.933 445 K CB -0.205 32.489 32.500 0.324 0.000 0.717 445 K HN 0.049 nan 8.250 nan 0.000 0.442 446 L N 1.492 122.643 121.223 -0.119 0.000 2.017 446 L HA -0.155 4.128 4.340 -0.095 0.000 0.208 446 L C 1.822 178.531 176.870 -0.269 0.000 1.073 446 L CA 1.607 56.148 54.840 -0.499 0.000 0.745 446 L CB -0.377 41.456 42.059 -0.377 0.000 0.894 446 L HN 0.122 nan 8.230 nan 0.000 0.432 447 L N -0.958 120.184 121.223 -0.135 0.000 2.141 447 L HA -0.162 4.121 4.340 -0.095 0.000 0.209 447 L C 2.639 179.459 176.870 -0.084 0.000 1.094 447 L CA 1.015 55.796 54.840 -0.098 0.000 0.763 447 L CB -0.520 41.501 42.059 -0.062 0.000 0.908 447 L HN 0.234 nan 8.230 nan 0.000 0.437 448 R N 0.018 120.477 120.500 -0.069 0.000 2.237 448 R HA -0.075 4.207 4.340 -0.095 0.000 0.219 448 R C 2.139 178.403 176.300 -0.060 0.000 1.080 448 R CA 0.734 56.806 56.100 -0.046 0.000 0.995 448 R CB -0.208 30.082 30.300 -0.017 0.000 0.875 448 R HN 0.364 nan 8.270 nan 0.000 0.462 449 L N -0.113 121.047 121.223 -0.105 0.000 2.362 449 L HA -0.023 4.260 4.340 -0.095 0.000 0.219 449 L C 1.056 177.878 176.870 -0.080 0.000 1.134 449 L CA 0.648 55.424 54.840 -0.107 0.000 0.807 449 L CB -0.497 41.449 42.059 -0.188 0.000 0.927 449 L HN 0.417 nan 8.230 nan 0.000 0.447 450 G N -0.652 108.102 108.800 -0.075 0.000 2.592 450 G HA2 -0.157 3.746 3.960 -0.095 0.000 0.684 450 G HA3 -0.157 3.746 3.960 -0.095 0.000 0.684 450 G C -2.230 172.634 174.900 -0.059 0.000 1.291 450 G CA -0.285 44.781 45.100 -0.057 0.000 0.891 450 G HN -0.039 nan 8.290 nan 0.000 0.544 451 P HA 0.024 nan 4.420 nan 0.000 0.230 451 P C 0.815 178.092 177.300 -0.040 0.000 1.158 451 P CA 1.133 64.209 63.100 -0.040 0.000 0.769 451 P CB 0.033 31.715 31.700 -0.029 0.000 0.807 452 K N -0.054 120.321 120.400 -0.042 0.000 2.440 452 K HA 0.132 4.395 4.320 -0.095 0.000 0.206 452 K C 1.849 178.417 176.600 -0.052 0.000 1.025 452 K CA 0.153 56.416 56.287 -0.039 0.000 1.135 452 K CB 0.099 32.581 32.500 -0.031 0.000 0.856 452 K HN 0.079 nan 8.250 nan 0.000 0.502 453 S N 0.716 116.372 115.700 -0.073 0.000 2.387 453 S HA -0.260 4.153 4.470 -0.095 0.000 0.230 453 S C 2.151 176.697 174.600 -0.090 0.000 1.035 453 S CA 1.852 59.989 58.200 -0.104 0.000 1.014 453 S CB -0.499 62.607 63.200 -0.157 0.000 0.836 453 S HN 0.372 nan 8.310 nan 0.000 0.466 454 S N 1.872 117.532 115.700 -0.067 0.000 2.356 454 S HA -0.068 4.345 4.470 -0.095 0.000 0.223 454 S C 1.870 176.445 174.600 -0.041 0.000 1.032 454 S CA 1.155 59.327 58.200 -0.047 0.000 1.005 454 S CB -1.150 62.034 63.200 -0.026 0.000 0.867 454 S HN 0.421 nan 8.310 nan 0.000 0.449 455 V N 2.449 122.340 119.914 -0.038 0.000 2.358 455 V HA -0.080 3.983 4.120 -0.095 0.000 0.246 455 V C 2.577 178.650 176.094 -0.036 0.000 1.047 455 V CA 1.600 63.878 62.300 -0.036 0.000 1.035 455 V CB -0.982 30.823 31.823 -0.029 0.000 0.658 455 V HN 0.449 nan 8.190 nan 0.000 0.452 456 L N -0.607 120.593 121.223 -0.038 0.000 2.046 456 L HA -0.165 4.118 4.340 -0.095 0.000 0.208 456 L C 2.508 179.365 176.870 -0.022 0.000 1.077 456 L CA 1.263 56.085 54.840 -0.031 0.000 0.747 456 L CB -0.584 41.453 42.059 -0.038 0.000 0.896 456 L HN 0.250 nan 8.230 nan 0.000 0.432 457 I N 0.407 120.961 120.570 -0.027 0.000 2.179 457 I HA -0.262 3.850 4.170 -0.095 0.000 0.242 457 I C 2.840 178.952 176.117 -0.009 0.000 1.088 457 I CA 1.721 63.022 61.300 0.001 0.000 1.357 457 I CB -1.363 36.641 38.000 0.006 0.000 1.051 457 I HN 0.198 nan 8.210 nan 0.000 0.409 458 A N 0.058 122.858 122.820 -0.034 0.000 1.898 458 A HA -0.246 4.017 4.320 -0.095 0.000 0.216 458 A C 2.354 179.906 177.584 -0.053 0.000 1.181 458 A CA 1.590 53.591 52.037 -0.061 0.000 0.620 458 A CB -0.747 18.203 19.000 -0.084 0.000 0.819 458 A HN 0.522 nan 8.150 nan 0.000 0.442 459 Q N -1.003 118.773 119.800 -0.039 0.000 2.096 459 Q HA -0.210 4.073 4.340 -0.095 0.000 0.204 459 Q C 1.390 177.378 176.000 -0.020 0.000 0.982 459 Q CA 1.534 57.318 55.803 -0.031 0.000 0.850 459 Q CB -0.086 28.637 28.738 -0.024 0.000 0.901 459 Q HN 0.575 nan 8.270 nan 0.000 0.422 460 Q N 0.020 119.814 119.800 -0.010 0.000 2.365 460 Q HA 0.104 4.387 4.340 -0.095 0.000 0.203 460 Q C -0.246 175.757 176.000 0.004 0.000 0.929 460 Q CA 0.372 56.176 55.803 0.002 0.000 0.948 460 Q CB 0.974 29.721 28.738 0.016 0.000 1.043 460 Q HN 0.146 nan 8.270 nan 0.000 0.505 461 T N 1.393 115.943 114.554 -0.008 0.000 2.794 461 T HA 0.110 4.403 4.350 -0.095 0.000 0.280 461 T C -0.444 174.246 174.700 -0.018 0.000 0.987 461 T CA -0.647 61.448 62.100 -0.007 0.000 0.993 461 T CB 1.365 70.225 68.868 -0.014 0.000 0.939 461 T HN -0.051 nan 8.240 nan 0.000 0.449 462 D N 2.804 123.203 120.400 -0.001 0.000 2.416 462 D HA 0.048 4.631 4.640 -0.095 0.000 0.240 462 D C 1.489 177.794 176.300 0.009 0.000 1.250 462 D CA -0.250 53.753 54.000 0.004 0.000 0.967 462 D CB 0.328 41.139 40.800 0.018 0.000 1.059 462 D HN 0.569 nan 8.370 nan 0.000 0.512 463 T N -0.565 113.969 114.554 -0.032 0.000 3.163 463 T HA -0.111 4.182 4.350 -0.095 0.000 0.260 463 T C 1.616 176.346 174.700 0.051 0.000 1.156 463 T CA 0.586 62.640 62.100 -0.077 0.000 1.072 463 T CB -0.267 68.461 68.868 -0.232 0.000 0.937 463 T HN 0.244 nan 8.240 nan 0.000 0.528 464 S N 0.012 115.764 115.700 0.087 0.000 2.558 464 S HA 0.064 4.477 4.470 -0.095 0.000 0.217 464 S C 0.404 175.103 174.600 0.165 0.000 0.975 464 S CA -0.298 57.986 58.200 0.140 0.000 0.912 464 S CB -0.118 63.126 63.200 0.074 0.000 0.776 464 S HN 0.442 nan 8.310 nan 0.000 0.526 465 D N 1.789 122.285 120.400 0.161 0.000 2.453 465 D HA 0.424 5.007 4.640 -0.095 0.000 0.238 465 D C -2.164 174.256 176.300 0.200 0.000 1.088 465 D CA -2.384 51.694 54.000 0.131 0.000 0.854 465 D CB 2.029 42.876 40.800 0.079 0.000 1.076 465 D HN -0.072 nan 8.370 nan 0.000 0.533 466 P HA -0.164 nan 4.420 nan 0.000 0.216 466 P C 1.065 178.489 177.300 0.207 0.000 1.153 466 P CA 1.034 64.251 63.100 0.195 0.000 0.858 466 P CB 0.509 32.169 31.700 -0.066 0.000 0.789 467 E N 0.189 120.454 120.200 0.107 0.000 2.110 467 E HA -0.189 4.104 4.350 -0.095 0.000 0.193 467 E C 1.748 178.380 176.600 0.054 0.000 0.988 467 E CA 1.511 57.953 56.400 0.070 0.000 0.804 467 E CB -0.483 29.251 29.700 0.056 0.000 0.745 467 E HN 0.126 nan 8.360 nan 0.000 0.458 468 K N -0.448 119.998 120.400 0.076 0.000 2.155 468 K HA -0.036 4.227 4.320 -0.095 0.000 0.203 468 K C 2.068 178.721 176.600 0.087 0.000 1.052 468 K CA 1.102 57.423 56.287 0.056 0.000 0.948 468 K CB 0.077 32.606 32.500 0.049 0.000 0.728 468 K HN 0.063 nan 8.250 nan 0.000 0.448 469 V N 1.116 121.125 119.914 0.159 0.000 2.358 469 V HA -0.193 3.870 4.120 -0.095 0.000 0.246 469 V C 2.304 178.587 176.094 0.314 0.000 1.047 469 V CA 1.299 63.707 62.300 0.180 0.000 1.035 469 V CB -0.281 31.646 31.823 0.173 0.000 0.658 469 V HN 0.038 nan 8.190 nan 0.000 0.452 470 V N -0.240 119.876 119.914 0.337 0.000 2.295 470 V HA -0.275 3.788 4.120 -0.095 0.000 0.246 470 V C 2.698 178.857 176.094 0.110 0.000 1.049 470 V CA 2.430 64.869 62.300 0.232 0.000 1.024 470 V CB -0.691 31.113 31.823 -0.032 0.000 0.648 470 V HN 0.625 nan 8.190 nan 0.000 0.447 471 S N -0.204 115.486 115.700 -0.017 0.000 2.359 471 S HA -0.219 4.194 4.470 -0.095 0.000 0.224 471 S C 2.142 176.743 174.600 0.001 0.000 1.035 471 S CA 1.818 59.973 58.200 -0.076 0.000 1.018 471 S CB -0.380 62.764 63.200 -0.092 0.000 0.876 471 S HN 0.622 nan 8.310 nan 0.000 0.448 472 A N 0.549 123.405 122.820 0.059 0.000 1.902 472 A HA -0.004 4.259 4.320 -0.095 0.000 0.217 472 A C 2.012 179.665 177.584 0.116 0.000 1.181 472 A CA 1.668 53.750 52.037 0.074 0.000 0.623 472 A CB -1.126 17.923 19.000 0.081 0.000 0.818 472 A HN 0.693 nan 8.150 nan 0.000 0.443 473 F N 0.636 120.627 119.950 0.068 0.000 2.126 473 F HA -0.146 4.325 4.527 -0.094 0.000 0.299 473 F C 1.848 177.694 175.800 0.076 0.000 1.096 473 F CA 1.769 59.829 58.000 0.101 0.000 1.255 473 F CB -0.258 38.865 39.000 0.205 0.000 0.997 473 F HN 0.140 nan 8.300 nan 0.000 0.479 474 L N -0.093 121.104 121.223 -0.043 0.000 2.109 474 L HA -0.173 4.110 4.340 -0.095 0.000 0.207 474 L C 2.428 179.200 176.870 -0.164 0.000 1.086 474 L CA 1.338 56.086 54.840 -0.154 0.000 0.760 474 L CB -0.640 41.407 42.059 -0.019 0.000 0.910 474 L HN 0.064 nan 8.230 nan 0.000 0.437 475 K N -0.343 119.982 120.400 -0.125 0.000 2.025 475 K HA -0.122 4.141 4.320 -0.095 0.000 0.207 475 K C 2.057 178.581 176.600 -0.128 0.000 1.049 475 K CA 1.115 57.302 56.287 -0.166 0.000 0.933 475 K CB -0.226 32.148 32.500 -0.212 0.000 0.714 475 K HN 0.050 nan 8.250 nan 0.000 0.438 476 V N 1.667 121.567 119.914 -0.023 0.000 2.295 476 V HA -0.256 3.807 4.120 -0.095 0.000 0.246 476 V C 2.387 178.492 176.094 0.020 0.000 1.049 476 V CA 2.270 64.654 62.300 0.140 0.000 1.024 476 V CB -0.512 31.387 31.823 0.127 0.000 0.648 476 V HN 0.450 nan 8.190 nan 0.000 0.447 477 S N 0.733 116.310 115.700 -0.207 0.000 2.474 477 S HA -0.149 4.264 4.470 -0.095 0.000 0.235 477 S C 2.034 176.598 174.600 -0.060 0.000 0.997 477 S CA 1.245 59.319 58.200 -0.211 0.000 0.949 477 S CB -0.584 62.276 63.200 -0.566 0.000 0.766 477 S HN 0.733 nan 8.310 nan 0.000 0.517 478 S N 1.841 117.507 115.700 -0.057 0.000 2.469 478 S HA -0.049 4.363 4.470 -0.095 0.000 0.238 478 S C 1.639 176.287 174.600 0.081 0.000 0.998 478 S CA 0.735 58.938 58.200 0.004 0.000 0.957 478 S CB -0.874 62.304 63.200 -0.036 0.000 0.764 478 S HN 1.007 nan 8.310 nan 0.000 0.514 479 V N -2.181 117.799 119.914 0.111 0.000 3.596 479 V HA 0.468 4.530 4.120 -0.095 0.000 0.289 479 V C 0.432 176.615 176.094 0.148 0.000 1.336 479 V CA -0.941 61.444 62.300 0.141 0.000 1.137 479 V CB -1.594 30.344 31.823 0.191 0.000 0.966 479 V HN 0.360 nan 8.190 nan 0.000 0.428 480 F N 3.103 123.071 119.950 0.030 0.000 2.607 480 F HA 0.435 4.906 4.527 -0.093 0.000 0.374 480 F C 0.387 176.260 175.800 0.120 0.000 1.104 480 F CA 0.547 58.555 58.000 0.015 0.000 1.296 480 F CB 0.296 39.233 39.000 -0.104 0.000 1.085 480 F HN 0.055 nan 8.300 nan 0.000 0.584 481 K N 4.489 124.553 120.400 -0.559 0.000 2.498 481 K HA 0.133 4.396 4.320 -0.095 0.000 0.254 481 K C -1.379 174.921 176.600 -0.501 0.000 0.933 481 K CA -0.805 55.349 56.287 -0.222 0.000 0.806 481 K CB 1.647 34.077 32.500 -0.116 0.000 1.301 481 K HN 0.536 nan 8.250 nan 0.000 0.432 482 D N 2.346 122.709 120.400 -0.062 0.000 2.767 482 D HA -0.038 4.545 4.640 -0.095 0.000 0.231 482 D C -0.504 175.763 176.300 -0.055 0.000 1.105 482 D CA 0.477 54.483 54.000 0.010 0.000 1.024 482 D CB 0.254 41.188 40.800 0.224 0.000 1.123 482 D HN 0.247 nan 8.370 nan 0.000 0.470 483 E N 0.709 120.816 120.200 -0.154 0.000 2.292 483 E HA 0.390 4.683 4.350 -0.095 0.000 0.272 483 E C 0.536 177.065 176.600 -0.118 0.000 0.881 483 E CA -0.668 55.671 56.400 -0.102 0.000 0.754 483 E CB 1.715 31.360 29.700 -0.092 0.000 1.201 483 E HN 0.116 nan 8.360 nan 0.000 0.425 484 A N 3.389 126.168 122.820 -0.068 0.000 1.873 484 A HA -0.334 3.929 4.320 -0.095 0.000 0.219 484 A C 1.976 179.515 177.584 -0.075 0.000 1.269 484 A CA 3.797 55.800 52.037 -0.057 0.000 0.671 484 A CB -1.725 17.255 19.000 -0.033 0.000 0.842 484 A HN 0.844 nan 8.150 nan 0.000 0.460 485 T N -2.751 111.761 114.554 -0.070 0.000 2.746 485 T HA -0.115 4.178 4.350 -0.095 0.000 0.267 485 T C 1.668 176.310 174.700 -0.097 0.000 1.039 485 T CA 1.928 63.986 62.100 -0.071 0.000 1.142 485 T CB -0.882 67.952 68.868 -0.057 0.000 0.866 485 T HN 0.162 nan 8.240 nan 0.000 0.444 486 V N 1.601 121.438 119.914 -0.128 0.000 2.379 486 V HA -0.008 4.054 4.120 -0.095 0.000 0.245 486 V C 2.965 178.916 176.094 -0.238 0.000 1.044 486 V CA 1.830 64.031 62.300 -0.164 0.000 1.036 486 V CB -0.817 30.900 31.823 -0.178 0.000 0.664 486 V HN 0.471 nan 8.190 nan 0.000 0.453 487 R N 0.012 120.319 120.500 -0.322 0.000 2.083 487 R HA -0.210 4.072 4.340 -0.095 0.000 0.237 487 R C 2.373 178.594 176.300 -0.131 0.000 1.137 487 R CA 2.292 58.178 56.100 -0.357 0.000 0.951 487 R CB -0.318 29.820 30.300 -0.270 0.000 0.851 487 R HN 0.514 nan 8.270 nan 0.000 0.434 488 M N 0.013 119.550 119.600 -0.105 0.000 2.117 488 M HA -0.123 4.300 4.480 -0.095 0.000 0.262 488 M C 2.140 178.397 176.300 -0.072 0.000 1.065 488 M CA 2.070 57.325 55.300 -0.075 0.000 1.114 488 M CB -0.115 32.453 32.600 -0.053 0.000 1.361 488 M HN 0.299 nan 8.290 nan 0.000 0.408 489 A N -0.304 122.468 122.820 -0.079 0.000 1.877 489 A HA -0.117 4.145 4.320 -0.095 0.000 0.216 489 A C 2.044 179.594 177.584 -0.057 0.000 1.186 489 A CA 1.958 53.949 52.037 -0.077 0.000 0.620 489 A CB -1.162 17.778 19.000 -0.099 0.000 0.822 489 A HN 0.426 nan 8.150 nan 0.000 0.443 490 V N 0.011 119.904 119.914 -0.035 0.000 2.295 490 V HA -0.326 3.737 4.120 -0.095 0.000 0.246 490 V C 2.676 178.794 176.094 0.040 0.000 1.049 490 V CA 2.291 64.613 62.300 0.037 0.000 1.024 490 V CB -0.994 30.917 31.823 0.146 0.000 0.648 490 V HN 0.644 nan 8.190 nan 0.000 0.447 491 Q N -0.399 119.389 119.800 -0.020 0.000 2.061 491 Q HA -0.253 4.030 4.340 -0.095 0.000 0.204 491 Q C 2.076 178.051 176.000 -0.042 0.000 0.984 491 Q CA 1.878 57.571 55.803 -0.184 0.000 0.846 491 Q CB -0.312 28.069 28.738 -0.595 0.000 0.902 491 Q HN 0.620 nan 8.270 nan 0.000 0.421 492 D N 0.334 120.719 120.400 -0.024 0.000 2.144 492 D HA -0.117 4.466 4.640 -0.095 0.000 0.199 492 D C 1.755 178.080 176.300 0.041 0.000 0.984 492 D CA 1.301 55.321 54.000 0.032 0.000 0.834 492 D CB -0.208 40.593 40.800 0.002 0.000 0.955 492 D HN 0.268 nan 8.370 nan 0.000 0.465 493 A N 0.568 123.400 122.820 0.020 0.000 1.873 493 A HA -0.126 4.137 4.320 -0.095 0.000 0.215 493 A C 2.531 180.152 177.584 0.061 0.000 1.186 493 A CA 1.159 53.206 52.037 0.018 0.000 0.616 493 A CB -0.784 18.216 19.000 0.000 0.000 0.823 493 A HN 0.135 nan 8.150 nan 0.000 0.442 494 V N 0.786 120.776 119.914 0.126 0.000 2.287 494 V HA -0.270 3.793 4.120 -0.095 0.000 0.248 494 V C 2.200 178.395 176.094 0.168 0.000 1.053 494 V CA 2.406 64.843 62.300 0.228 0.000 1.027 494 V CB -0.830 31.210 31.823 0.362 0.000 0.646 494 V HN 0.510 nan 8.190 nan 0.000 0.447 495 D N 0.252 120.778 120.400 0.209 0.000 2.117 495 D HA -0.117 4.466 4.640 -0.095 0.000 0.197 495 D C 2.213 178.437 176.300 -0.126 0.000 0.987 495 D CA 1.657 55.754 54.000 0.160 0.000 0.829 495 D CB -0.342 40.669 40.800 0.351 0.000 0.961 495 D HN 0.452 nan 8.370 nan 0.000 0.460 496 A N 0.701 123.487 122.820 -0.056 0.000 1.873 496 A HA -0.119 4.144 4.320 -0.095 0.000 0.215 496 A C 2.167 179.643 177.584 -0.182 0.000 1.186 496 A CA 1.039 53.013 52.037 -0.105 0.000 0.616 496 A CB -0.744 18.224 19.000 -0.054 0.000 0.823 496 A HN 0.244 nan 8.150 nan 0.000 0.442 497 L N -0.884 120.248 121.223 -0.151 0.000 1.994 497 L HA -0.144 4.138 4.340 -0.095 0.000 0.208 497 L C 2.275 178.915 176.870 -0.383 0.000 1.071 497 L CA 2.189 56.912 54.840 -0.195 0.000 0.745 497 L CB -0.472 41.538 42.059 -0.080 0.000 0.892 497 L HN 0.290 nan 8.230 nan 0.000 0.431 498 M N -0.806 118.521 119.600 -0.455 0.000 2.319 498 M HA -0.149 4.274 4.480 -0.095 0.000 0.265 498 M C 2.208 178.017 176.300 -0.818 0.000 1.068 498 M CA 1.404 56.252 55.300 -0.753 0.000 1.118 498 M CB -1.364 30.925 32.600 -0.518 0.000 1.395 498 M HN 0.557 nan 8.290 nan 0.000 0.435 499 Q N 0.817 120.113 119.800 -0.840 0.000 2.046 499 Q HA -0.204 4.079 4.340 -0.095 0.000 0.200 499 Q C 2.136 177.937 176.000 -0.331 0.000 0.975 499 Q CA 1.638 57.092 55.803 -0.580 0.000 0.836 499 Q CB -0.002 28.491 28.738 -0.408 0.000 0.896 499 Q HN 0.485 nan 8.270 nan 0.000 0.428 500 K N -0.269 119.926 120.400 -0.341 0.000 2.057 500 K HA -0.155 4.108 4.320 -0.095 0.000 0.207 500 K C 1.937 178.303 176.600 -0.391 0.000 1.049 500 K CA 1.217 57.336 56.287 -0.280 0.000 0.931 500 K CB -0.205 32.152 32.500 -0.237 0.000 0.714 500 K HN 0.272 nan 8.250 nan 0.000 0.440 501 A N 0.625 123.056 122.820 -0.649 0.000 1.855 501 A HA -0.079 4.184 4.320 -0.095 0.000 0.215 501 A C 2.022 178.987 177.584 -1.031 0.000 1.191 501 A CA 1.258 52.602 52.037 -1.155 0.000 0.613 501 A CB -0.945 17.051 19.000 -1.673 0.000 0.829 501 A HN 0.390 nan 8.150 nan 0.000 0.442 502 F N 0.336 119.912 119.950 -0.623 0.000 2.171 502 F HA -0.183 4.282 4.527 -0.104 0.000 0.300 502 F C 1.972 177.708 175.800 -0.107 0.000 1.090 502 F CA 0.869 58.727 58.000 -0.236 0.000 1.293 502 F CB -0.172 38.761 39.000 -0.113 0.000 1.013 502 F HN 0.207 nan 8.300 nan 0.000 0.486 503 N N 0.122 118.853 118.700 0.051 0.000 2.609 503 N HA -0.091 4.592 4.740 -0.095 0.000 0.190 503 N C 0.436 175.962 175.510 0.026 0.000 1.157 503 N CA 0.331 53.404 53.050 0.037 0.000 0.918 503 N CB -0.212 38.276 38.487 0.002 0.000 0.978 503 N HN -0.072 nan 8.380 nan 0.000 0.448 504 S N -0.294 115.417 115.700 0.019 0.000 2.448 504 S HA 0.116 4.529 4.470 -0.095 0.000 0.279 504 S C 1.380 176.049 174.600 0.116 0.000 1.195 504 S CA -0.445 57.787 58.200 0.052 0.000 1.051 504 S CB 0.660 63.891 63.200 0.051 0.000 0.948 504 S HN 0.198 nan 8.310 nan 0.000 0.493 505 S N 3.756 119.502 115.700 0.077 0.000 2.440 505 S HA -0.113 4.300 4.470 -0.095 0.000 0.238 505 S C 1.889 176.540 174.600 0.084 0.000 1.010 505 S CA 1.850 60.093 58.200 0.071 0.000 0.972 505 S CB -0.358 62.867 63.200 0.042 0.000 0.774 505 S HN 0.908 nan 8.310 nan 0.000 0.501 506 S N -0.538 115.221 115.700 0.099 0.000 2.503 506 S HA 0.223 4.636 4.470 -0.095 0.000 0.217 506 S C 0.416 175.092 174.600 0.127 0.000 0.999 506 S CA -0.534 57.720 58.200 0.090 0.000 0.914 506 S CB -0.530 62.713 63.200 0.072 0.000 0.782 506 S HN 0.432 nan 8.310 nan 0.000 0.520 507 F N 4.402 124.365 119.950 0.022 0.000 2.578 507 F HA 0.314 4.792 4.527 -0.082 0.000 0.381 507 F C 0.446 176.282 175.800 0.059 0.000 1.069 507 F CA -0.812 57.206 58.000 0.030 0.000 1.231 507 F CB 0.281 39.292 39.000 0.018 0.000 1.086 507 F HN 0.077 nan 8.300 nan 0.000 0.564 508 N N 4.215 122.610 118.700 -0.508 0.000 2.482 508 N HA 0.034 4.717 4.740 -0.095 0.000 0.242 508 N C 0.529 175.805 175.510 -0.389 0.000 1.100 508 N CA 0.182 53.035 53.050 -0.327 0.000 0.946 508 N CB 0.920 39.258 38.487 -0.248 0.000 1.227 508 N HN 0.693 nan 8.380 nan 0.000 0.508 509 S N 2.799 118.481 115.700 -0.029 0.000 2.399 509 S HA -0.083 4.330 4.470 -0.095 0.000 0.231 509 S C 1.531 176.246 174.600 0.192 0.000 1.022 509 S CA 0.682 59.040 58.200 0.262 0.000 0.983 509 S CB 0.058 63.418 63.200 0.267 0.000 0.803 509 S HN 0.622 nan 8.310 nan 0.000 0.480 510 N N 1.323 120.052 118.700 0.047 0.000 2.142 510 N HA -0.054 4.629 4.740 -0.095 0.000 0.186 510 N C 1.737 177.247 175.510 -0.001 0.000 1.023 510 N CA 1.415 54.479 53.050 0.023 0.000 0.852 510 N CB -0.771 37.708 38.487 -0.013 0.000 0.998 510 N HN 0.339 nan 8.380 nan 0.000 0.424 511 T N 1.214 115.741 114.554 -0.046 0.000 2.821 511 T HA -0.096 4.197 4.350 -0.095 0.000 0.267 511 T C 1.631 176.312 174.700 -0.033 0.000 1.046 511 T CA 0.616 62.675 62.100 -0.069 0.000 1.139 511 T CB -0.389 68.407 68.868 -0.119 0.000 0.871 511 T HN 0.210 nan 8.240 nan 0.000 0.454 512 F N 1.631 121.507 119.950 -0.124 0.000 2.069 512 F HA -0.047 4.434 4.527 -0.077 0.000 0.298 512 F C 2.032 177.852 175.800 0.032 0.000 1.113 512 F CA 1.056 59.049 58.000 -0.012 0.000 1.214 512 F CB -0.593 38.485 39.000 0.129 0.000 0.978 512 F HN 0.037 nan 8.300 nan 0.000 0.474 513 L N -0.376 120.839 121.223 -0.013 0.000 2.012 513 L HA -0.255 4.028 4.340 -0.095 0.000 0.210 513 L C 2.357 179.092 176.870 -0.224 0.000 1.073 513 L CA 2.166 56.930 54.840 -0.127 0.000 0.748 513 L CB -0.807 41.294 42.059 0.069 0.000 0.891 513 L HN 0.247 nan 8.230 nan 0.000 0.431 514 T N -0.642 113.812 114.554 -0.167 0.000 2.684 514 T HA -0.170 4.123 4.350 -0.095 0.000 0.267 514 T C 1.928 176.514 174.700 -0.191 0.000 1.036 514 T CA 1.042 63.024 62.100 -0.197 0.000 1.148 514 T CB -0.112 68.671 68.868 -0.141 0.000 0.863 514 T HN 0.239 nan 8.240 nan 0.000 0.436 515 R N 0.753 121.159 120.500 -0.156 0.000 2.148 515 R HA 0.101 4.384 4.340 -0.095 0.000 0.227 515 R C 2.291 178.558 176.300 -0.056 0.000 1.103 515 R CA 0.550 56.609 56.100 -0.069 0.000 0.983 515 R CB -1.146 29.152 30.300 -0.002 0.000 0.874 515 R HN 0.337 nan 8.270 nan 0.000 0.451 516 L N 0.772 121.827 121.223 -0.279 0.000 2.027 516 L HA -0.056 4.226 4.340 -0.095 0.000 0.206 516 L C 2.065 178.867 176.870 -0.114 0.000 1.074 516 L CA 1.526 56.206 54.840 -0.267 0.000 0.745 516 L CB -0.499 41.212 42.059 -0.580 0.000 0.898 516 L HN 0.043 nan 8.230 nan 0.000 0.433 517 L N -1.642 119.476 121.223 -0.174 0.000 2.083 517 L HA -0.199 4.084 4.340 -0.095 0.000 0.209 517 L C 2.444 179.242 176.870 -0.120 0.000 1.083 517 L CA 0.980 55.726 54.840 -0.157 0.000 0.752 517 L CB -0.695 41.166 42.059 -0.330 0.000 0.899 517 L HN 0.134 nan 8.230 nan 0.000 0.433 518 V N -0.767 119.061 119.914 -0.144 0.000 2.261 518 V HA -0.321 3.742 4.120 -0.095 0.000 0.246 518 V C 2.489 178.483 176.094 -0.167 0.000 1.047 518 V CA 1.753 63.955 62.300 -0.163 0.000 1.015 518 V CB -0.759 30.939 31.823 -0.209 0.000 0.642 518 V HN 0.467 nan 8.190 nan 0.000 0.446 519 H N -1.067 117.964 119.070 -0.065 0.000 2.489 519 H HA -0.005 4.496 4.556 -0.093 0.000 0.293 519 H C 2.127 177.444 175.328 -0.018 0.000 1.066 519 H CA 1.390 57.417 56.048 -0.036 0.000 1.305 519 H CB -0.020 29.723 29.762 -0.031 0.000 1.386 519 H HN 0.389 nan 8.280 nan 0.000 0.551 520 M N -0.762 118.882 119.600 0.072 0.000 2.561 520 M HA 0.096 4.518 4.480 -0.095 0.000 0.238 520 M C 1.160 177.480 176.300 0.033 0.000 1.131 520 M CA 0.519 55.854 55.300 0.058 0.000 1.046 520 M CB 0.740 33.375 32.600 0.058 0.000 1.532 520 M HN 0.322 nan 8.290 nan 0.000 0.497 521 G N 0.979 109.782 108.800 0.005 0.000 2.176 521 G HA2 -0.244 3.659 3.960 -0.095 0.000 0.252 521 G HA3 -0.244 3.659 3.960 -0.095 0.000 0.252 521 G C 0.467 175.384 174.900 0.028 0.000 1.024 521 G CA 0.029 45.131 45.100 0.003 0.000 0.755 521 G HN 0.498 nan 8.290 nan 0.000 0.507 522 L N -1.647 119.599 121.223 0.038 0.000 2.590 522 L HA 0.530 4.813 4.340 -0.095 0.000 0.227 522 L C 0.732 177.698 176.870 0.160 0.000 1.099 522 L CA 0.089 54.997 54.840 0.114 0.000 0.872 522 L CB 0.362 42.513 42.059 0.153 0.000 1.088 522 L HN 0.286 nan 8.230 nan 0.000 0.479 523 L N 0.752 121.986 121.223 0.020 0.000 2.431 523 L HA 0.371 4.654 4.340 -0.095 0.000 0.266 523 L C -0.249 176.599 176.870 -0.037 0.000 0.978 523 L CA -0.596 54.235 54.840 -0.016 0.000 0.822 523 L CB 1.580 43.475 42.059 -0.273 0.000 1.310 523 L HN 0.031 nan 8.230 nan 0.000 0.409 524 K N 2.073 122.471 120.400 -0.004 0.000 2.180 524 K HA 0.700 4.963 4.320 -0.095 0.000 0.251 524 K C -0.618 175.950 176.600 -0.052 0.000 1.014 524 K CA -0.231 56.042 56.287 -0.023 0.000 0.913 524 K CB 0.900 33.401 32.500 0.000 0.000 1.008 524 K HN 0.703 nan 8.250 nan 0.000 0.490 525 S N -0.424 115.241 115.700 -0.059 0.000 2.588 525 S HA 0.187 4.600 4.470 -0.095 0.000 0.275 525 S C 0.240 174.811 174.600 -0.049 0.000 1.130 525 S CA -1.009 57.151 58.200 -0.067 0.000 0.855 525 S CB 1.803 64.942 63.200 -0.102 0.000 1.116 525 S HN 0.736 nan 8.310 nan 0.000 0.472 526 E N 0.793 120.967 120.200 -0.042 0.000 2.216 526 E HA -0.044 4.249 4.350 -0.095 0.000 0.192 526 E C 0.052 176.633 176.600 -0.033 0.000 0.988 526 E CA 0.949 57.330 56.400 -0.031 0.000 0.834 526 E CB -0.060 29.625 29.700 -0.025 0.000 0.772 526 E HN 0.815 nan 8.360 nan 0.000 0.479 527 D N 1.202 121.577 120.400 -0.042 0.000 2.294 527 D HA 0.097 4.680 4.640 -0.095 0.000 0.250 527 D C -0.175 176.093 176.300 -0.052 0.000 1.058 527 D CA -0.544 53.432 54.000 -0.040 0.000 0.950 527 D CB 1.228 42.007 40.800 -0.036 0.000 1.158 527 D HN -0.298 nan 8.370 nan 0.000 0.453 528 K N 0.706 121.082 120.400 -0.041 0.000 2.312 528 K HA 0.354 4.617 4.320 -0.095 0.000 0.287 528 K C -0.822 175.744 176.600 -0.056 0.000 1.062 528 K CA -0.547 55.714 56.287 -0.043 0.000 0.934 528 K CB 0.181 32.666 32.500 -0.025 0.000 1.027 528 K HN 0.421 nan 8.250 nan 0.000 0.478 529 V N 1.320 121.182 119.914 -0.086 0.000 2.709 529 V HA 0.612 4.675 4.120 -0.095 0.000 0.308 529 V C -1.244 174.804 176.094 -0.076 0.000 1.062 529 V CA -1.200 61.031 62.300 -0.116 0.000 0.901 529 V CB 1.605 33.235 31.823 -0.321 0.000 1.003 529 V HN 0.717 nan 8.190 nan 0.000 0.425 530 K N 3.692 124.077 120.400 -0.024 0.000 2.231 530 K HA 0.822 5.085 4.320 -0.095 0.000 0.275 530 K C 0.165 176.774 176.600 0.015 0.000 1.105 530 K CA 0.207 56.492 56.287 -0.004 0.000 0.931 530 K CB 0.992 33.497 32.500 0.009 0.000 1.296 530 K HN 1.279 nan 8.250 nan 0.000 0.446 531 A N 4.943 127.760 122.820 -0.004 0.000 2.561 531 A HA 0.194 4.457 4.320 -0.095 0.000 0.234 531 A C 0.607 178.211 177.584 0.033 0.000 1.055 531 A CA -0.630 51.416 52.037 0.015 0.000 0.756 531 A CB -0.434 18.567 19.000 0.001 0.000 0.986 531 A HN 0.931 nan 8.150 nan 0.000 0.505 532 I N -0.277 120.323 120.570 0.050 0.000 2.892 532 I HA 0.357 4.470 4.170 -0.095 0.000 0.287 532 I C 1.170 177.306 176.117 0.032 0.000 1.205 532 I CA 0.056 61.379 61.300 0.038 0.000 1.409 532 I CB 0.465 38.489 38.000 0.040 0.000 1.367 532 I HN 0.619 nan 8.210 nan 0.000 0.597 533 A N 3.906 126.743 122.820 0.027 0.000 1.855 533 A HA -0.044 4.219 4.320 -0.095 0.000 0.213 533 A C 1.129 178.736 177.584 0.039 0.000 1.195 533 A CA 1.055 53.109 52.037 0.028 0.000 0.610 533 A CB -0.481 18.533 19.000 0.023 0.000 0.837 533 A HN 0.847 nan 8.150 nan 0.000 0.444 534 N N 0.140 118.869 118.700 0.048 0.000 2.419 534 N HA 0.429 5.111 4.740 -0.095 0.000 0.277 534 N C -0.022 175.538 175.510 0.082 0.000 1.006 534 N CA -0.263 52.831 53.050 0.073 0.000 0.923 534 N CB 1.153 39.695 38.487 0.091 0.000 1.140 534 N HN 0.204 nan 8.380 nan 0.000 0.488 535 L N 3.150 124.427 121.223 0.091 0.000 2.607 535 L HA 0.080 4.362 4.340 -0.095 0.000 0.228 535 L C 1.299 178.219 176.870 0.084 0.000 1.123 535 L CA -0.106 54.777 54.840 0.073 0.000 0.890 535 L CB -0.377 41.716 42.059 0.057 0.000 1.103 535 L HN 0.577 nan 8.230 nan 0.000 0.468 536 Y N 1.637 121.946 120.300 0.015 0.000 2.070 536 Y HA -0.224 4.269 4.550 -0.095 0.000 0.280 536 Y C 2.270 178.154 175.900 -0.027 0.000 1.148 536 Y CA 1.809 59.921 58.100 0.020 0.000 1.125 536 Y CB -0.572 37.928 38.460 0.067 0.000 0.975 536 Y HN 0.090 nan 8.280 nan 0.000 0.492 537 G N -0.097 108.617 108.800 -0.142 0.000 2.433 537 G HA2 -0.213 3.690 3.960 -0.095 0.000 0.216 537 G HA3 -0.213 3.690 3.960 -0.095 0.000 0.216 537 G C -0.527 174.181 174.900 -0.321 0.000 1.186 537 G CA 0.988 45.933 45.100 -0.258 0.000 0.779 537 G HN 0.370 nan 8.290 nan 0.000 0.543 538 P HA -0.070 nan 4.420 nan 0.000 0.215 538 P C 2.082 179.348 177.300 -0.057 0.000 1.157 538 P CA 0.812 63.848 63.100 -0.108 0.000 0.874 538 P CB -0.130 31.573 31.700 0.005 0.000 0.790 539 L N -2.177 118.977 121.223 -0.116 0.000 2.046 539 L HA -0.172 4.111 4.340 -0.095 0.000 0.208 539 L C 2.435 179.159 176.870 -0.243 0.000 1.077 539 L CA 1.319 56.084 54.840 -0.125 0.000 0.747 539 L CB -0.821 41.172 42.059 -0.109 0.000 0.896 539 L HN 0.003 nan 8.230 nan 0.000 0.432 540 M N -0.584 118.718 119.600 -0.496 0.000 2.175 540 M HA -0.109 4.314 4.480 -0.095 0.000 0.264 540 M C 2.537 178.524 176.300 -0.521 0.000 1.063 540 M CA 1.745 56.619 55.300 -0.710 0.000 1.119 540 M CB -1.308 30.355 32.600 -1.560 0.000 1.377 540 M HN 0.285 nan 8.290 nan 0.000 0.415 541 A N 0.189 122.778 122.820 -0.384 0.000 1.930 541 A HA -0.070 4.193 4.320 -0.095 0.000 0.217 541 A C 2.311 180.005 177.584 0.183 0.000 1.175 541 A CA 1.063 53.072 52.037 -0.045 0.000 0.627 541 A CB -0.796 18.167 19.000 -0.062 0.000 0.815 541 A HN 0.446 nan 8.150 nan 0.000 0.443 542 L N -0.497 120.826 121.223 0.166 0.000 2.093 542 L HA -0.189 4.094 4.340 -0.095 0.000 0.208 542 L C 2.468 179.297 176.870 -0.068 0.000 1.085 542 L CA 1.515 56.407 54.840 0.088 0.000 0.755 542 L CB -0.523 41.572 42.059 0.061 0.000 0.904 542 L HN 0.510 nan 8.230 nan 0.000 0.435 543 N N -0.434 118.211 118.700 -0.092 0.000 2.149 543 N HA -0.276 4.407 4.740 -0.095 0.000 0.188 543 N C 1.909 177.370 175.510 -0.082 0.000 1.019 543 N CA 1.561 54.538 53.050 -0.122 0.000 0.857 543 N CB -0.026 38.377 38.487 -0.140 0.000 0.997 543 N HN 0.359 nan 8.380 nan 0.000 0.426 544 H N -0.431 118.582 119.070 -0.095 0.000 2.333 544 H HA 0.083 4.581 4.556 -0.096 0.000 0.302 544 H C 2.228 177.517 175.328 -0.065 0.000 1.075 544 H CA 1.704 57.726 56.048 -0.044 0.000 1.348 544 H CB -0.298 29.481 29.762 0.029 0.000 1.393 544 H HN 0.200 nan 8.280 nan 0.000 0.509 545 M N 0.602 120.169 119.600 -0.054 0.000 2.082 545 M HA -0.165 4.258 4.480 -0.095 0.000 0.258 545 M C 2.038 178.054 176.300 -0.473 0.000 1.069 545 M CA 2.255 57.483 55.300 -0.120 0.000 1.102 545 M CB -0.141 32.505 32.600 0.078 0.000 1.336 545 M HN 0.375 nan 8.290 nan 0.000 0.404 546 V N -1.554 117.975 119.914 -0.642 0.000 3.186 546 V HA -0.190 3.873 4.120 -0.095 0.000 0.270 546 V C 1.354 177.185 176.094 -0.439 0.000 1.149 546 V CA 1.492 63.239 62.300 -0.922 0.000 1.160 546 V CB -1.163 30.184 31.823 -0.793 0.000 0.758 546 V HN 0.610 nan 8.190 nan 0.000 0.516 547 Q N -0.357 119.220 119.800 -0.372 0.000 2.319 547 Q HA 0.176 4.459 4.340 -0.095 0.000 0.202 547 Q C 0.246 176.073 176.000 -0.288 0.000 0.896 547 Q CA -0.062 55.582 55.803 -0.266 0.000 0.942 547 Q CB 0.266 28.865 28.738 -0.232 0.000 1.083 547 Q HN 0.633 nan 8.270 nan 0.000 0.510 548 Q N 0.637 120.181 119.800 -0.428 0.000 2.260 548 Q HA 0.061 4.344 4.340 -0.095 0.000 0.242 548 Q C 0.366 176.127 176.000 -0.398 0.000 0.932 548 Q CA 0.044 55.549 55.803 -0.497 0.000 0.891 548 Q CB 0.782 28.954 28.738 -0.942 0.000 1.222 548 Q HN 0.101 nan 8.270 nan 0.000 0.453 549 D N 0.828 121.083 120.400 -0.241 0.000 2.219 549 D HA -0.150 4.433 4.640 -0.095 0.000 0.205 549 D C 1.625 177.883 176.300 -0.071 0.000 0.970 549 D CA 1.256 55.190 54.000 -0.109 0.000 0.851 549 D CB 0.025 40.809 40.800 -0.027 0.000 0.943 549 D HN 0.642 nan 8.370 nan 0.000 0.488 550 Y N -0.113 120.220 120.300 0.055 0.000 2.509 550 Y HA 0.078 4.569 4.550 -0.098 0.000 0.293 550 Y C 0.634 176.537 175.900 0.004 0.000 1.133 550 Y CA -0.752 57.382 58.100 0.057 0.000 1.283 550 Y CB -1.086 37.447 38.460 0.121 0.000 1.001 550 Y HN -0.227 nan 8.280 nan 0.000 0.555 551 F N 4.904 124.665 119.950 -0.315 0.000 2.506 551 F HA 0.417 4.884 4.527 -0.101 0.000 0.371 551 F C -2.532 173.070 175.800 -0.330 0.000 1.078 551 F CA -3.906 53.911 58.000 -0.306 0.000 1.195 551 F CB 0.455 39.275 39.000 -0.300 0.000 1.099 551 F HN -0.123 nan 8.300 nan 0.000 0.548 552 P HA 0.100 nan 4.420 nan 0.000 0.269 552 P C -0.046 176.700 177.300 -0.923 0.000 1.252 552 P CA 0.028 62.608 63.100 -0.867 0.000 0.780 552 P CB 0.579 31.786 31.700 -0.821 0.000 0.829 553 K N 2.792 122.927 120.400 -0.442 0.000 2.281 553 K HA -0.166 4.097 4.320 -0.095 0.000 0.203 553 K C 1.798 178.296 176.600 -0.169 0.000 1.046 553 K CA 1.420 57.584 56.287 -0.206 0.000 0.938 553 K CB -0.301 32.154 32.500 -0.074 0.000 0.737 553 K HN 0.430 nan 8.250 nan 0.000 0.458 554 A N 1.130 123.821 122.820 -0.215 0.000 2.070 554 A HA -0.101 4.162 4.320 -0.095 0.000 0.220 554 A C 1.915 179.438 177.584 -0.102 0.000 1.159 554 A CA 1.090 53.050 52.037 -0.128 0.000 0.656 554 A CB -0.413 18.513 19.000 -0.124 0.000 0.800 554 A HN 0.190 nan 8.150 nan 0.000 0.453 555 L N -1.313 119.790 121.223 -0.199 0.000 2.418 555 L HA -0.008 4.275 4.340 -0.095 0.000 0.218 555 L C 2.886 179.847 176.870 0.152 0.000 1.125 555 L CA 0.486 55.295 54.840 -0.053 0.000 0.835 555 L CB -0.473 41.501 42.059 -0.141 0.000 0.953 555 L HN 0.408 nan 8.230 nan 0.000 0.454 556 A N 1.349 124.283 122.820 0.190 0.000 1.883 556 A HA -0.133 4.130 4.320 -0.095 0.000 0.217 556 A C -0.038 177.644 177.584 0.164 0.000 1.186 556 A CA 1.683 53.877 52.037 0.262 0.000 0.624 556 A CB -1.689 17.453 19.000 0.236 0.000 0.822 556 A HN 0.260 nan 8.150 nan 0.000 0.444 557 P HA -0.107 nan 4.420 nan 0.000 0.216 557 P C 1.206 178.584 177.300 0.131 0.000 1.150 557 P CA 0.772 63.934 63.100 0.105 0.000 0.837 557 P CB -0.060 31.683 31.700 0.073 0.000 0.786 558 L N -1.555 119.758 121.223 0.150 0.000 2.056 558 L HA -0.104 4.179 4.340 -0.095 0.000 0.207 558 L C 2.481 179.518 176.870 0.279 0.000 1.078 558 L CA 1.578 56.547 54.840 0.215 0.000 0.749 558 L CB -1.496 40.655 42.059 0.153 0.000 0.901 558 L HN -0.057 nan 8.230 nan 0.000 0.433 559 L N -1.239 120.112 121.223 0.212 0.000 2.046 559 L HA -0.226 4.057 4.340 -0.095 0.000 0.208 559 L C 2.473 179.446 176.870 0.172 0.000 1.077 559 L CA 0.973 55.929 54.840 0.194 0.000 0.747 559 L CB -0.215 41.947 42.059 0.171 0.000 0.896 559 L HN 0.272 nan 8.230 nan 0.000 0.432 560 L N -0.025 121.280 121.223 0.137 0.000 2.042 560 L HA -0.180 4.103 4.340 -0.095 0.000 0.210 560 L C 2.611 179.533 176.870 0.086 0.000 1.076 560 L CA 2.065 56.964 54.840 0.098 0.000 0.749 560 L CB -0.753 41.370 42.059 0.108 0.000 0.893 560 L HN 0.198 nan 8.230 nan 0.000 0.432 561 A N -1.296 121.578 122.820 0.090 0.000 1.902 561 A HA -0.208 4.055 4.320 -0.095 0.000 0.217 561 A C 2.025 179.492 177.584 -0.196 0.000 1.181 561 A CA 1.996 54.004 52.037 -0.049 0.000 0.623 561 A CB -0.963 17.996 19.000 -0.069 0.000 0.818 561 A HN 0.462 nan 8.150 nan 0.000 0.443 562 F N -1.203 118.763 119.950 0.027 0.000 2.664 562 F HA 0.062 4.575 4.527 -0.024 0.000 0.296 562 F C 2.056 177.866 175.800 0.016 0.000 1.125 562 F CA 0.571 58.582 58.000 0.019 0.000 1.444 562 F CB 0.209 39.218 39.000 0.014 0.000 1.114 562 F HN 0.015 nan 8.300 nan 0.000 0.576 563 V N -0.574 119.420 119.914 0.133 0.000 2.878 563 V HA -0.149 3.914 4.120 -0.095 0.000 0.250 563 V C 2.316 178.433 176.094 0.037 0.000 1.075 563 V CA 2.031 64.375 62.300 0.073 0.000 1.096 563 V CB -0.770 31.078 31.823 0.042 0.000 0.724 563 V HN 0.472 nan 8.190 nan 0.000 0.467 564 T N -2.432 112.138 114.554 0.026 0.000 3.067 564 T HA -0.007 4.285 4.350 -0.095 0.000 0.257 564 T C 0.980 175.677 174.700 -0.005 0.000 1.105 564 T CA 0.136 62.252 62.100 0.026 0.000 1.104 564 T CB -0.052 68.842 68.868 0.042 0.000 0.925 564 T HN 0.358 nan 8.240 nan 0.000 0.498 565 K N 2.812 123.184 120.400 -0.048 0.000 2.412 565 K HA 0.219 4.482 4.320 -0.095 0.000 0.281 565 K C -2.605 173.983 176.600 -0.020 0.000 1.027 565 K CA -1.815 54.427 56.287 -0.076 0.000 0.989 565 K CB 0.143 32.536 32.500 -0.179 0.000 0.935 565 K HN 0.055 nan 8.250 nan 0.000 0.475 566 P HA -0.086 nan 4.420 nan 0.000 0.261 566 P C -1.192 176.117 177.300 0.015 0.000 1.173 566 P CA 0.442 63.545 63.100 0.005 0.000 0.760 566 P CB 0.363 32.064 31.700 0.002 0.000 0.783 567 N N 1.512 120.225 118.700 0.022 0.000 2.666 567 N HA 0.033 4.716 4.740 -0.095 0.000 0.260 567 N C 0.390 175.915 175.510 0.024 0.000 1.077 567 N CA -0.234 52.833 53.050 0.028 0.000 1.026 567 N CB 1.153 39.664 38.487 0.040 0.000 1.653 567 N HN 0.025 nan 8.380 nan 0.000 0.533 568 S N 1.943 117.656 115.700 0.023 0.000 2.365 568 S HA -0.186 4.226 4.470 -0.095 0.000 0.225 568 S C 1.962 176.575 174.600 0.022 0.000 1.039 568 S CA 1.892 60.104 58.200 0.021 0.000 1.033 568 S CB -0.245 62.966 63.200 0.019 0.000 0.887 568 S HN 0.737 nan 8.310 nan 0.000 0.447 569 A N 1.412 124.247 122.820 0.025 0.000 1.883 569 A HA -0.064 4.199 4.320 -0.095 0.000 0.217 569 A C 2.163 179.763 177.584 0.027 0.000 1.186 569 A CA 1.370 53.424 52.037 0.029 0.000 0.624 569 A CB -0.789 18.231 19.000 0.033 0.000 0.822 569 A HN 0.464 nan 8.150 nan 0.000 0.444 570 L N -1.011 120.225 121.223 0.023 0.000 2.093 570 L HA -0.177 4.106 4.340 -0.095 0.000 0.208 570 L C 2.489 179.353 176.870 -0.011 0.000 1.085 570 L CA 1.517 56.361 54.840 0.008 0.000 0.755 570 L CB -0.607 41.458 42.059 0.010 0.000 0.904 570 L HN 0.456 nan 8.230 nan 0.000 0.435 571 E N -0.387 119.814 120.200 0.001 0.000 2.265 571 E HA -0.155 4.138 4.350 -0.095 0.000 0.196 571 E C 2.206 178.807 176.600 0.003 0.000 0.996 571 E CA 1.126 57.527 56.400 0.001 0.000 0.832 571 E CB 0.061 29.771 29.700 0.017 0.000 0.756 571 E HN 0.347 nan 8.360 nan 0.000 0.491 572 S N -0.300 115.406 115.700 0.011 0.000 2.446 572 S HA -0.040 4.373 4.470 -0.095 0.000 0.225 572 S C 1.090 175.705 174.600 0.025 0.000 1.016 572 S CA 0.386 58.597 58.200 0.019 0.000 0.943 572 S CB 0.352 63.566 63.200 0.023 0.000 0.786 572 S HN 0.299 nan 8.310 nan 0.000 0.508 573 C N 3.133 122.449 119.300 0.028 0.000 2.438 573 C HA 0.332 4.735 4.460 -0.095 0.000 0.366 573 C C 2.191 177.180 174.990 -0.001 0.000 1.390 573 C CA -0.810 58.246 59.018 0.064 0.000 1.725 573 C CB -1.844 25.962 27.740 0.111 0.000 2.664 573 C HN 0.697 nan 8.230 nan 0.000 0.578 574 S N 1.010 116.677 115.700 -0.055 0.000 2.374 574 S HA -0.265 4.148 4.470 -0.095 0.000 0.227 574 S C 1.578 175.991 174.600 -0.312 0.000 1.037 574 S CA 1.444 59.473 58.200 -0.285 0.000 1.024 574 S CB -0.624 62.496 63.200 -0.133 0.000 0.861 574 S HN 0.606 nan 8.310 nan 0.000 0.456 575 F N 3.202 123.098 119.950 -0.090 0.000 2.046 575 F HA 0.007 4.477 4.527 -0.094 0.000 0.297 575 F C 2.648 178.464 175.800 0.028 0.000 1.123 575 F CA 1.252 59.271 58.000 0.031 0.000 1.199 575 F CB -1.079 37.971 39.000 0.084 0.000 0.972 575 F HN 0.290 nan 8.300 nan 0.000 0.474 576 A N 0.391 123.258 122.820 0.079 0.000 1.933 576 A HA -0.186 4.077 4.320 -0.095 0.000 0.218 576 A C 2.415 179.902 177.584 -0.162 0.000 1.175 576 A CA 1.645 53.650 52.037 -0.055 0.000 0.628 576 A CB -0.864 18.195 19.000 0.097 0.000 0.814 576 A HN 0.493 nan 8.150 nan 0.000 0.444 577 R N -1.256 119.149 120.500 -0.159 0.000 2.066 577 R HA -0.172 4.110 4.340 -0.095 0.000 0.232 577 R C 2.084 178.288 176.300 -0.159 0.000 1.131 577 R CA 1.676 57.673 56.100 -0.172 0.000 0.955 577 R CB -0.442 29.737 30.300 -0.202 0.000 0.851 577 R HN 0.627 nan 8.270 nan 0.000 0.432 578 H N -0.092 118.905 119.070 -0.123 0.000 2.353 578 H HA -0.016 4.483 4.556 -0.095 0.000 0.300 578 H C 2.314 177.503 175.328 -0.232 0.000 1.090 578 H CA 1.693 57.653 56.048 -0.146 0.000 1.327 578 H CB -0.343 29.356 29.762 -0.105 0.000 1.383 578 H HN 0.204 nan 8.280 nan 0.000 0.508 579 S N 0.813 116.385 115.700 -0.213 0.000 2.356 579 S HA -0.118 4.295 4.470 -0.095 0.000 0.223 579 S C 2.291 176.758 174.600 -0.222 0.000 1.032 579 S CA 1.031 59.066 58.200 -0.275 0.000 1.005 579 S CB -0.424 62.524 63.200 -0.421 0.000 0.867 579 S HN 0.197 nan 8.310 nan 0.000 0.449 580 L N 1.895 122.993 121.223 -0.208 0.000 2.046 580 L HA -0.004 4.279 4.340 -0.095 0.000 0.208 580 L C 1.950 178.673 176.870 -0.244 0.000 1.077 580 L CA 1.581 56.305 54.840 -0.193 0.000 0.747 580 L CB -0.688 41.281 42.059 -0.150 0.000 0.896 580 L HN 0.278 nan 8.230 nan 0.000 0.432 581 L N -1.098 119.958 121.223 -0.279 0.000 2.017 581 L HA -0.201 4.082 4.340 -0.095 0.000 0.208 581 L C 2.741 179.047 176.870 -0.940 0.000 1.073 581 L CA 1.070 55.610 54.840 -0.499 0.000 0.745 581 L CB -0.770 41.076 42.059 -0.355 0.000 0.894 581 L HN 0.332 nan 8.230 nan 0.000 0.432 582 Q N -0.355 119.077 119.800 -0.613 0.000 2.112 582 Q HA -0.200 4.083 4.340 -0.095 0.000 0.206 582 Q C 2.229 178.055 176.000 -0.289 0.000 0.987 582 Q CA 2.211 57.754 55.803 -0.432 0.000 0.858 582 Q CB -0.593 28.062 28.738 -0.139 0.000 0.905 582 Q HN 0.504 nan 8.270 nan 0.000 0.420 583 T N 1.610 116.017 114.554 -0.245 0.000 2.777 583 T HA -0.058 4.235 4.350 -0.095 0.000 0.266 583 T C 2.051 176.666 174.700 -0.142 0.000 1.040 583 T CA 0.687 62.694 62.100 -0.155 0.000 1.141 583 T CB -0.191 68.586 68.868 -0.152 0.000 0.868 583 T HN 0.179 nan 8.240 nan 0.000 0.444 584 L N -0.137 120.961 121.223 -0.209 0.000 2.131 584 L HA -0.101 4.182 4.340 -0.095 0.000 0.210 584 L C 2.218 179.105 176.870 0.028 0.000 1.092 584 L CA 1.419 56.195 54.840 -0.108 0.000 0.759 584 L CB -0.633 41.356 42.059 -0.117 0.000 0.903 584 L HN 0.434 nan 8.230 nan 0.000 0.435 585 Y N -0.012 120.283 120.300 -0.008 0.000 2.333 585 Y HA -0.217 4.275 4.550 -0.096 0.000 0.290 585 Y C 2.270 178.167 175.900 -0.006 0.000 1.144 585 Y CA 0.509 58.606 58.100 -0.005 0.000 1.228 585 Y CB -0.099 38.356 38.460 -0.009 0.000 0.985 585 Y HN 0.155 nan 8.280 nan 0.000 0.542 586 K N -0.006 120.471 120.400 0.128 0.000 2.393 586 K HA 0.091 4.354 4.320 -0.095 0.000 0.193 586 K C 0.650 177.273 176.600 0.040 0.000 1.026 586 K CA -0.094 56.233 56.287 0.068 0.000 1.064 586 K CB 0.315 32.836 32.500 0.036 0.000 0.833 586 K HN -0.011 nan 8.250 nan 0.000 0.521 587 V N 0.000 119.940 119.914 0.043 0.000 2.409 587 V HA 0.000 4.063 4.120 -0.095 0.000 0.244 587 V CA 0.000 62.325 62.300 0.041 0.000 1.235 587 V CB 0.000 31.866 31.823 0.072 0.000 1.184 587 V HN 0.000 nan 8.190 nan 0.000 0.556