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 1pzu_1_H DATA FIRST_RESID 399 DATA SEQUENCE WPLSSQSGSY ELRIEVQPKP HHRAHYETEG SRGAVKAPTG GHPVVQLHGY DATA SEQUENCE MENKPLGLQI FIGTADERIL KPHAFYQVHR ITGKTVTTTS YEKIVGNTKV DATA SEQUENCE LEIPLEPKNN MRATIDCAGI LKLRNADIEL RKGETDIGRK NTRVRLVFRV DATA SEQUENCE HIPESSGRIV SLQTASNPIE CSQXXXXELP MVERQDTDSC LVYGGQQMIL DATA SEQUENCE TGQNFTSESK VVFTEKTTDG QQIWEMEATV DKDKSQPNML FVEIPEYRNK DATA SEQUENCE HIRTPVKVNF YVINGKRKRS QPQHFTYHPV 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 399 W HA 0.000 nan 4.660 nan 0.000 0.303 399 W C 0.000 176.443 176.519 -0.126 0.000 1.175 399 W CA 0.000 57.224 57.345 -0.202 0.000 1.226 399 W CB 0.000 29.412 29.460 -0.080 0.000 1.126 400 P HA 0.003 nan 4.420 nan 0.000 0.223 400 P C 0.754 178.114 177.300 0.100 0.000 1.151 400 P CA 1.063 64.251 63.100 0.145 0.000 0.787 400 P CB 0.436 32.204 31.700 0.113 0.000 0.788 401 L N 0.186 121.444 121.223 0.058 0.000 2.453 401 L HA 0.099 4.439 4.340 -0.000 0.000 0.272 401 L C 0.819 177.628 176.870 -0.103 0.000 1.182 401 L CA -0.294 54.481 54.840 -0.108 0.000 0.858 401 L CB 0.200 42.049 42.059 -0.349 0.000 1.120 401 L HN 0.024 nan 8.230 nan 0.000 0.474 402 S N 1.581 117.240 115.700 -0.068 0.000 2.554 402 S HA 0.650 5.120 4.470 -0.000 0.000 0.278 402 S C -0.169 174.391 174.600 -0.067 0.000 1.242 402 S CA -0.790 57.388 58.200 -0.038 0.000 1.051 402 S CB 1.966 65.158 63.200 -0.014 0.000 0.986 402 S HN 0.583 nan 8.310 nan 0.000 0.502 403 S N 1.097 116.771 115.700 -0.042 0.000 2.921 403 S HA 0.643 5.113 4.470 -0.000 0.000 0.315 403 S C -0.017 174.573 174.600 -0.017 0.000 1.087 403 S CA -0.735 57.439 58.200 -0.043 0.000 0.877 403 S CB 1.652 64.825 63.200 -0.046 0.000 1.340 403 S HN 0.929 nan 8.310 nan 0.000 0.622 404 Q N -0.698 119.096 119.800 -0.010 0.000 1.541 404 Q HA 0.372 4.712 4.340 -0.000 0.000 0.162 404 Q C -1.494 174.510 176.000 0.007 0.000 0.396 404 Q CA -0.147 55.655 55.803 -0.001 0.000 0.696 404 Q CB 0.402 29.136 28.738 -0.005 0.000 0.765 404 Q HN 0.588 nan 8.270 nan 0.000 0.145 405 S N 0.845 116.551 115.700 0.010 0.000 2.777 405 S HA 0.334 4.804 4.470 -0.000 0.000 0.140 405 S C 0.010 174.624 174.600 0.022 0.000 1.233 405 S CA -0.199 58.016 58.200 0.025 0.000 1.157 405 S CB 0.897 64.109 63.200 0.020 0.000 1.600 405 S HN 0.745 nan 8.310 nan 0.000 0.432 406 G N 3.227 112.035 108.800 0.014 0.000 2.203 406 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.178 406 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.178 406 G C 1.522 176.387 174.900 -0.058 0.000 1.480 406 G CA 1.290 46.375 45.100 -0.025 0.000 0.966 406 G HN 0.910 nan 8.290 nan 0.000 0.424 407 S N -1.514 114.087 115.700 -0.166 0.000 2.470 407 S HA 0.184 4.654 4.470 -0.000 0.000 0.225 407 S C 1.511 176.002 174.600 -0.182 0.000 1.006 407 S CA 0.814 58.873 58.200 -0.235 0.000 0.934 407 S CB -0.227 62.739 63.200 -0.391 0.000 0.778 407 S HN 0.447 nan 8.310 nan 0.000 0.517 408 Y N 1.437 121.765 120.300 0.046 0.000 3.115 408 Y HA 0.701 5.251 4.550 -0.000 0.000 0.252 408 Y C 0.620 176.551 175.900 0.052 0.000 0.907 408 Y CA -1.025 57.113 58.100 0.064 0.000 1.261 408 Y CB -0.254 38.255 38.460 0.082 0.000 1.128 408 Y HN 0.363 nan 8.280 nan 0.000 0.541 409 E N -0.302 120.056 120.200 0.262 0.000 3.260 409 E HA 0.265 4.615 4.350 -0.000 0.000 0.328 409 E C -2.491 174.107 176.600 -0.003 0.000 1.112 409 E CA -0.437 56.024 56.400 0.101 0.000 0.898 409 E CB 0.507 30.259 29.700 0.088 0.000 1.191 409 E HN 0.322 nan 8.360 nan 0.000 0.480 410 L N 4.699 125.898 121.223 -0.039 0.000 2.295 410 L HA 0.596 4.936 4.340 -0.000 0.000 0.281 410 L C -0.899 175.894 176.870 -0.128 0.000 1.018 410 L CA -0.127 54.654 54.840 -0.099 0.000 0.841 410 L CB 1.069 43.099 42.059 -0.049 0.000 1.218 410 L HN 0.559 nan 8.230 nan 0.000 0.424 411 R N 4.781 125.143 120.500 -0.230 0.000 2.711 411 R HA 0.579 4.919 4.340 -0.000 0.000 0.284 411 R C -1.052 175.143 176.300 -0.176 0.000 0.968 411 R CA -0.920 55.065 56.100 -0.191 0.000 0.924 411 R CB 1.346 31.497 30.300 -0.248 0.000 1.162 411 R HN 0.539 nan 8.270 nan 0.000 0.465 412 I N 4.621 125.128 120.570 -0.105 0.000 2.308 412 I HA 0.065 4.235 4.170 -0.000 0.000 0.293 412 I C 1.018 177.090 176.117 -0.076 0.000 1.078 412 I CA 0.197 61.435 61.300 -0.103 0.000 1.292 412 I CB 1.192 39.182 38.000 -0.017 0.000 1.423 412 I HN 0.719 nan 8.210 nan 0.000 0.493 413 E N 4.557 124.704 120.200 -0.089 0.000 2.216 413 E HA 0.021 4.371 4.350 -0.000 0.000 0.192 413 E C 0.047 176.634 176.600 -0.022 0.000 0.988 413 E CA 0.766 57.142 56.400 -0.040 0.000 0.834 413 E CB 0.581 30.266 29.700 -0.025 0.000 0.772 413 E HN 0.344 nan 8.360 nan 0.000 0.479 414 V N 2.838 122.732 119.914 -0.032 0.000 2.532 414 V HA 0.105 4.225 4.120 -0.000 0.000 0.294 414 V C -0.256 175.841 176.094 0.005 0.000 1.036 414 V CA -0.789 61.506 62.300 -0.008 0.000 0.876 414 V CB 1.967 33.788 31.823 -0.003 0.000 1.012 414 V HN -0.027 nan 8.190 nan 0.000 0.432 415 Q N 5.911 125.721 119.800 0.017 0.000 2.373 415 Q HA 0.327 4.667 4.340 -0.000 0.000 0.255 415 Q C -2.258 173.765 176.000 0.039 0.000 0.980 415 Q CA -1.410 54.412 55.803 0.033 0.000 0.882 415 Q CB 1.362 30.115 28.738 0.025 0.000 1.249 415 Q HN 0.434 nan 8.270 nan 0.000 0.438 416 P HA 0.130 nan 4.420 nan 0.000 0.277 416 P C -0.502 176.825 177.300 0.044 0.000 1.240 416 P CA -0.384 62.746 63.100 0.050 0.000 0.798 416 P CB 1.045 32.773 31.700 0.048 0.000 0.979 417 K N 2.173 122.609 120.400 0.060 0.000 2.455 417 K HA -0.028 4.292 4.320 -0.000 0.000 0.269 417 K C -1.626 175.020 176.600 0.077 0.000 0.972 417 K CA -0.711 55.622 56.287 0.078 0.000 0.938 417 K CB -0.625 31.938 32.500 0.105 0.000 0.931 417 K HN 0.323 nan 8.250 nan 0.000 0.507 418 P HA -0.070 nan 4.420 nan 0.000 0.221 418 P C -0.450 176.800 177.300 -0.083 0.000 1.150 418 P CA 1.333 64.443 63.100 0.017 0.000 0.800 418 P CB 0.233 31.975 31.700 0.071 0.000 0.787 419 H N -2.852 116.243 119.070 0.041 0.000 2.710 419 H HA 0.614 5.170 4.556 -0.000 0.000 0.361 419 H C -0.509 174.886 175.328 0.112 0.000 1.175 419 H CA -0.523 55.555 56.048 0.051 0.000 1.206 419 H CB 1.079 30.858 29.762 0.029 0.000 1.750 419 H HN -0.083 nan 8.280 nan 0.000 0.553 420 H N -0.098 119.040 119.070 0.114 0.000 3.726 420 H HA 0.128 4.684 4.556 -0.000 0.000 0.461 420 H C -1.001 174.362 175.328 0.059 0.000 1.716 420 H CA -0.549 55.539 56.048 0.068 0.000 1.671 420 H CB 0.359 30.140 29.762 0.031 0.000 2.489 420 H HN 0.596 nan 8.280 nan 0.000 0.539 421 R N 3.344 123.767 120.500 -0.130 0.000 2.486 421 R HA 0.365 4.705 4.340 -0.000 0.000 0.303 421 R C -0.274 176.037 176.300 0.017 0.000 0.958 421 R CA 0.688 56.774 56.100 -0.024 0.000 1.077 421 R CB 0.150 30.434 30.300 -0.028 0.000 0.921 421 R HN 0.528 nan 8.270 nan 0.000 0.406 422 A N 4.687 127.599 122.820 0.153 0.000 2.272 422 A HA 0.311 4.631 4.320 -0.000 0.000 0.275 422 A C -0.494 177.161 177.584 0.119 0.000 1.096 422 A CA -0.540 51.600 52.037 0.171 0.000 0.822 422 A CB 0.436 19.537 19.000 0.168 0.000 1.088 422 A HN 0.972 nan 8.150 nan 0.000 0.495 423 H N -1.434 117.653 119.070 0.029 0.000 2.710 423 H HA 0.656 5.212 4.556 -0.000 0.000 0.361 423 H C -1.752 173.550 175.328 -0.042 0.000 1.175 423 H CA -0.600 55.480 56.048 0.054 0.000 1.206 423 H CB 0.614 30.386 29.762 0.018 0.000 1.750 423 H HN 0.514 nan 8.280 nan 0.000 0.553 424 Y N 0.202 120.559 120.300 0.095 0.000 2.458 424 Y HA 0.132 4.682 4.550 -0.000 0.000 0.322 424 Y C 1.846 177.819 175.900 0.121 0.000 1.259 424 Y CA -0.706 57.419 58.100 0.042 0.000 1.302 424 Y CB 1.018 39.496 38.460 0.031 0.000 1.314 424 Y HN 0.680 nan 8.280 nan 0.000 0.509 425 E N -0.457 119.876 120.200 0.222 0.000 2.268 425 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 425 E C 1.260 177.967 176.600 0.177 0.000 0.995 425 E CA 1.468 57.982 56.400 0.190 0.000 0.836 425 E CB -0.096 29.683 29.700 0.132 0.000 0.763 425 E HN 0.657 nan 8.360 nan 0.000 0.491 426 T N 0.750 115.418 114.554 0.190 0.000 3.023 426 T HA -0.033 4.317 4.350 -0.000 0.000 0.266 426 T C 0.610 175.375 174.700 0.108 0.000 1.093 426 T CA 0.741 62.913 62.100 0.120 0.000 1.129 426 T CB 0.088 69.001 68.868 0.075 0.000 0.899 426 T HN 0.183 nan 8.240 nan 0.000 0.491 427 E N -0.374 119.923 120.200 0.162 0.000 2.405 427 E HA 0.581 4.931 4.350 -0.000 0.000 0.249 427 E C 0.042 176.697 176.600 0.091 0.000 1.028 427 E CA -0.993 55.478 56.400 0.119 0.000 0.897 427 E CB 0.998 30.794 29.700 0.160 0.000 1.262 427 E HN 0.219 nan 8.360 nan 0.000 0.442 428 G N 0.019 108.827 108.800 0.013 0.000 2.417 428 G HA2 0.298 4.258 3.960 -0.000 0.000 0.334 428 G HA3 0.298 4.258 3.960 -0.000 0.000 0.334 428 G C -0.279 174.457 174.900 -0.273 0.000 1.150 428 G CA -0.527 44.532 45.100 -0.068 0.000 0.923 428 G HN 0.342 nan 8.290 nan 0.000 0.485 429 S N 0.054 115.452 115.700 -0.503 0.000 2.930 429 S HA -0.143 4.327 4.470 -0.000 0.000 0.351 429 S C 1.167 175.385 174.600 -0.637 0.000 1.210 429 S CA 0.383 57.982 58.200 -1.001 0.000 0.993 429 S CB 0.200 63.081 63.200 -0.532 0.000 0.682 429 S HN 0.610 nan 8.310 nan 0.000 0.484 430 R N 2.710 122.832 120.500 -0.631 0.000 2.466 430 R HA 0.252 4.592 4.340 -0.000 0.000 0.279 430 R C 1.120 177.392 176.300 -0.047 0.000 0.976 430 R CA 0.592 56.609 56.100 -0.138 0.000 1.081 430 R CB -0.264 30.081 30.300 0.076 0.000 1.215 430 R HN 1.065 nan 8.270 nan 0.000 0.546 431 G N 0.382 109.143 108.800 -0.065 0.000 2.690 431 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.686 431 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.686 431 G C -0.495 174.529 174.900 0.207 0.000 1.277 431 G CA -0.504 44.630 45.100 0.056 0.000 0.799 431 G HN 0.334 nan 8.290 nan 0.000 0.613 432 A N -0.009 122.921 122.820 0.184 0.000 2.366 432 A HA 0.664 4.984 4.320 -0.000 0.000 0.249 432 A C 1.001 178.743 177.584 0.263 0.000 1.084 432 A CA 0.367 52.513 52.037 0.180 0.000 0.794 432 A CB 0.583 19.643 19.000 0.100 0.000 1.034 432 A HN 2.014 nan 8.150 nan 0.000 0.491 433 V N 2.650 122.595 119.914 0.052 0.000 2.485 433 V HA 0.077 4.197 4.120 -0.000 0.000 0.287 433 V C 0.576 176.787 176.094 0.196 0.000 1.022 433 V CA 0.495 62.757 62.300 -0.063 0.000 1.067 433 V CB -0.170 31.548 31.823 -0.176 0.000 0.967 433 V HN 0.837 nan 8.190 nan 0.000 0.479 434 K N 3.247 123.779 120.400 0.221 0.000 2.123 434 K HA 0.814 5.134 4.320 -0.000 0.000 0.248 434 K C -0.133 176.496 176.600 0.047 0.000 0.969 434 K CA -0.565 55.783 56.287 0.101 0.000 0.882 434 K CB 1.937 34.458 32.500 0.034 0.000 1.080 434 K HN 0.744 nan 8.250 nan 0.000 0.441 435 A N 1.933 124.730 122.820 -0.039 0.000 2.295 435 A HA 0.372 4.692 4.320 -0.000 0.000 0.318 435 A C -1.725 175.847 177.584 -0.021 0.000 1.134 435 A CA -1.615 50.416 52.037 -0.010 0.000 0.827 435 A CB 0.253 19.245 19.000 -0.013 0.000 1.136 435 A HN 0.535 nan 8.150 nan 0.000 0.493 436 P HA -0.205 nan 4.420 nan 0.000 0.217 436 P C 1.286 178.579 177.300 -0.011 0.000 1.148 436 P CA 2.199 65.302 63.100 0.005 0.000 0.828 436 P CB -0.376 31.335 31.700 0.018 0.000 0.783 437 T N -4.682 109.861 114.554 -0.018 0.000 3.155 437 T HA 0.156 4.506 4.350 -0.000 0.000 0.264 437 T C 1.603 176.278 174.700 -0.041 0.000 1.160 437 T CA 0.994 63.081 62.100 -0.023 0.000 1.075 437 T CB -1.228 67.629 68.868 -0.018 0.000 0.921 437 T HN 0.316 nan 8.240 nan 0.000 0.533 438 G N -0.310 108.452 108.800 -0.064 0.000 2.195 438 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.246 438 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.246 438 G C 0.645 175.444 174.900 -0.168 0.000 0.984 438 G CA -0.034 45.013 45.100 -0.088 0.000 0.633 438 G HN 0.999 nan 8.290 nan 0.000 0.525 439 G N -1.023 107.669 108.800 -0.179 0.000 3.411 439 G HA2 0.592 4.552 3.960 -0.000 0.000 0.186 439 G HA3 0.592 4.552 3.960 -0.000 0.000 0.186 439 G C -0.089 174.454 174.900 -0.596 0.000 1.766 439 G CA 0.222 45.164 45.100 -0.264 0.000 0.971 439 G HN 0.558 nan 8.290 nan 0.000 0.590 440 H N -0.556 118.524 119.070 0.017 0.000 3.008 440 H HA 0.345 4.901 4.556 -0.000 0.000 0.354 440 H C -2.476 172.858 175.328 0.010 0.000 1.252 440 H CA -1.016 55.044 56.048 0.021 0.000 1.117 440 H CB 1.958 31.731 29.762 0.019 0.000 1.857 440 H HN 0.251 nan 8.280 nan 0.000 0.547 441 P HA 0.108 nan 4.420 nan 0.000 0.272 441 P C -0.518 176.785 177.300 0.004 0.000 1.223 441 P CA -0.255 62.885 63.100 0.066 0.000 0.784 441 P CB 1.197 32.959 31.700 0.103 0.000 0.923 442 V N 2.828 122.707 119.914 -0.059 0.000 2.577 442 V HA 0.272 4.392 4.120 -0.000 0.000 0.303 442 V C 0.259 176.223 176.094 -0.216 0.000 1.042 442 V CA -0.754 61.477 62.300 -0.116 0.000 0.872 442 V CB 2.159 33.950 31.823 -0.055 0.000 0.998 442 V HN 0.279 nan 8.190 nan 0.000 0.423 443 V N 4.440 124.156 119.914 -0.331 0.000 2.547 443 V HA 0.610 4.730 4.120 -0.000 0.000 0.299 443 V C -0.304 175.638 176.094 -0.253 0.000 1.040 443 V CA -0.379 61.672 62.300 -0.414 0.000 0.913 443 V CB 1.746 33.116 31.823 -0.755 0.000 0.992 443 V HN 0.968 nan 8.190 nan 0.000 0.449 444 Q N 3.173 122.839 119.800 -0.224 0.000 2.315 444 Q HA 0.560 4.900 4.340 -0.000 0.000 0.273 444 Q C -1.934 173.946 176.000 -0.200 0.000 1.053 444 Q CA -0.639 55.071 55.803 -0.156 0.000 0.817 444 Q CB 2.580 31.278 28.738 -0.066 0.000 1.326 444 Q HN 0.751 nan 8.270 nan 0.000 0.423 445 L N 4.883 126.044 121.223 -0.104 0.000 2.272 445 L HA 0.396 4.736 4.340 -0.000 0.000 0.289 445 L C 0.118 177.034 176.870 0.076 0.000 1.032 445 L CA -0.135 54.654 54.840 -0.085 0.000 0.810 445 L CB 0.806 42.791 42.059 -0.123 0.000 1.205 445 L HN 0.952 nan 8.230 nan 0.000 0.422 446 H N 3.044 122.113 119.070 -0.001 0.000 2.284 446 H HA 0.010 4.566 4.556 -0.000 0.000 0.314 446 H C 1.667 177.016 175.328 0.035 0.000 1.058 446 H CA 0.665 56.727 56.048 0.022 0.000 1.394 446 H CB 0.277 30.060 29.762 0.036 0.000 1.431 446 H HN 0.866 nan 8.280 nan 0.000 0.537 447 G N 0.142 109.073 108.800 0.219 0.000 2.564 447 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 447 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 447 G C 0.123 175.002 174.900 -0.035 0.000 1.124 447 G CA 0.123 45.340 45.100 0.195 0.000 0.764 447 G HN 0.252 nan 8.290 nan 0.000 0.550 448 Y N 1.013 121.126 120.300 -0.311 0.000 2.496 448 Y HA 0.263 4.813 4.550 -0.000 0.000 0.334 448 Y C 1.283 177.099 175.900 -0.140 0.000 1.080 448 Y CA -0.362 57.534 58.100 -0.340 0.000 1.355 448 Y CB 0.845 39.133 38.460 -0.287 0.000 1.193 448 Y HN -0.049 nan 8.280 nan 0.000 0.523 449 M N 1.698 121.003 119.600 -0.493 0.000 2.638 449 M HA 0.090 4.570 4.480 -0.000 0.000 0.256 449 M C 0.508 176.521 176.300 -0.478 0.000 1.282 449 M CA 0.319 55.412 55.300 -0.344 0.000 1.155 449 M CB -0.329 32.162 32.600 -0.181 0.000 1.345 449 M HN 0.512 nan 8.290 nan 0.000 0.523 450 E N 2.096 121.805 120.200 -0.818 0.000 2.461 450 E HA -0.080 4.270 4.350 -0.000 0.000 0.263 450 E C 0.275 176.656 176.600 -0.366 0.000 1.143 450 E CA 0.373 56.428 56.400 -0.574 0.000 0.994 450 E CB 0.432 29.786 29.700 -0.577 0.000 0.973 450 E HN 0.103 nan 8.360 nan 0.000 0.457 451 N N 1.903 120.524 118.700 -0.132 0.000 3.040 451 N HA 0.046 4.786 4.740 -0.000 0.000 0.305 451 N C -1.071 174.473 175.510 0.056 0.000 1.611 451 N CA 0.032 53.071 53.050 -0.017 0.000 1.049 451 N CB 0.046 38.521 38.487 -0.020 0.000 1.342 451 N HN 0.254 nan 8.380 nan 0.000 0.497 452 K N 1.356 121.852 120.400 0.161 0.000 2.513 452 K HA 0.449 4.769 4.320 -0.000 0.000 0.251 452 K C -2.926 173.795 176.600 0.202 0.000 0.939 452 K CA -1.635 54.754 56.287 0.170 0.000 0.793 452 K CB 2.524 35.131 32.500 0.178 0.000 1.241 452 K HN 0.070 nan 8.250 nan 0.000 0.431 453 P HA 0.157 nan 4.420 nan 0.000 0.282 453 P C -0.705 176.586 177.300 -0.016 0.000 1.262 453 P CA -0.597 62.525 63.100 0.036 0.000 0.773 453 P CB 0.823 32.540 31.700 0.028 0.000 0.879 454 L N 2.604 123.768 121.223 -0.100 0.000 2.416 454 L HA 0.613 4.953 4.340 -0.000 0.000 0.263 454 L C 1.299 178.134 176.870 -0.059 0.000 1.065 454 L CA -0.418 54.355 54.840 -0.111 0.000 0.798 454 L CB 0.394 42.309 42.059 -0.241 0.000 1.267 454 L HN 0.483 nan 8.230 nan 0.000 0.467 455 G N 0.966 109.751 108.800 -0.026 0.000 2.522 455 G HA2 0.462 4.422 3.960 -0.000 0.000 0.318 455 G HA3 0.462 4.422 3.960 -0.000 0.000 0.318 455 G C -0.928 173.970 174.900 -0.002 0.000 1.192 455 G CA -0.292 44.808 45.100 0.001 0.000 0.988 455 G HN 0.381 nan 8.290 nan 0.000 0.480 456 L N 2.102 123.321 121.223 -0.006 0.000 2.410 456 L HA 0.316 4.656 4.340 -0.000 0.000 0.273 456 L C 0.287 177.203 176.870 0.076 0.000 1.152 456 L CA 0.097 54.944 54.840 0.012 0.000 0.855 456 L CB 0.701 42.757 42.059 -0.005 0.000 1.129 456 L HN 0.495 nan 8.230 nan 0.000 0.463 457 Q N 5.999 125.858 119.800 0.100 0.000 2.274 457 Q HA 0.570 4.910 4.340 -0.000 0.000 0.260 457 Q C -1.156 174.962 176.000 0.197 0.000 0.974 457 Q CA -0.549 55.343 55.803 0.149 0.000 0.876 457 Q CB 2.462 31.293 28.738 0.155 0.000 1.297 457 Q HN 0.616 nan 8.270 nan 0.000 0.446 458 I N 3.387 124.061 120.570 0.174 0.000 2.466 458 I HA 0.513 4.683 4.170 -0.000 0.000 0.289 458 I C -0.824 175.343 176.117 0.083 0.000 1.026 458 I CA -0.882 60.442 61.300 0.040 0.000 1.078 458 I CB 1.025 39.082 38.000 0.094 0.000 1.249 458 I HN 0.553 nan 8.210 nan 0.000 0.429 459 F N 5.606 125.473 119.950 -0.139 0.000 2.645 459 F HA 0.659 5.186 4.527 -0.000 0.000 0.310 459 F C -1.537 174.185 175.800 -0.129 0.000 1.102 459 F CA -1.208 56.740 58.000 -0.088 0.000 0.952 459 F CB 1.037 40.016 39.000 -0.035 0.000 1.326 459 F HN 0.013 nan 8.300 nan 0.000 0.456 460 I N 2.551 123.183 120.570 0.104 0.000 2.352 460 I HA 0.532 4.702 4.170 -0.000 0.000 0.290 460 I C 0.580 176.801 176.117 0.172 0.000 1.036 460 I CA -0.093 61.204 61.300 -0.004 0.000 1.336 460 I CB 0.379 38.400 38.000 0.034 0.000 1.407 460 I HN 0.920 nan 8.210 nan 0.000 0.497 461 G N 4.196 113.004 108.800 0.015 0.000 2.788 461 G HA2 0.589 4.549 3.960 -0.000 0.000 0.293 461 G HA3 0.589 4.549 3.960 -0.000 0.000 0.293 461 G C -0.364 174.624 174.900 0.148 0.000 1.305 461 G CA -0.453 44.745 45.100 0.163 0.000 1.005 461 G HN 0.569 nan 8.290 nan 0.000 0.496 462 T N -2.354 112.273 114.554 0.122 0.000 2.918 462 T HA 0.498 4.848 4.350 -0.000 0.000 0.302 462 T C 1.087 175.814 174.700 0.045 0.000 1.045 462 T CA 0.550 62.694 62.100 0.074 0.000 1.114 462 T CB 1.626 70.477 68.868 -0.029 0.000 0.965 462 T HN 1.004 nan 8.240 nan 0.000 0.540 463 A N 2.449 125.300 122.820 0.051 0.000 1.970 463 A HA 0.271 4.591 4.320 -0.000 0.000 0.204 463 A C 1.156 178.746 177.584 0.009 0.000 1.325 463 A CA 0.027 52.071 52.037 0.013 0.000 0.767 463 A CB -0.103 18.898 19.000 0.002 0.000 0.949 463 A HN 0.842 nan 8.150 nan 0.000 0.481 464 D N 0.137 120.549 120.400 0.020 0.000 2.376 464 D HA 0.282 4.922 4.640 -0.000 0.000 0.281 464 D C 0.548 176.853 176.300 0.008 0.000 1.215 464 D CA 0.493 54.502 54.000 0.014 0.000 1.062 464 D CB -0.259 40.555 40.800 0.024 0.000 1.124 464 D HN 0.620 nan 8.370 nan 0.000 0.550 465 E N -0.573 119.631 120.200 0.008 0.000 3.900 465 E HA -0.351 3.999 4.350 -0.000 0.000 0.233 465 E C -0.234 176.369 176.600 0.004 0.000 1.517 465 E CA 0.543 56.945 56.400 0.005 0.000 2.421 465 E CB -0.289 29.411 29.700 -0.000 0.000 2.116 465 E HN 0.293 nan 8.360 nan 0.000 0.445 466 R N 0.291 120.793 120.500 0.003 0.000 3.124 466 R HA 0.468 4.808 4.340 -0.000 0.000 0.212 466 R C -1.494 174.810 176.300 0.006 0.000 1.677 466 R CA 0.187 56.289 56.100 0.005 0.000 1.186 466 R CB -0.007 30.295 30.300 0.004 0.000 1.571 466 R HN 0.569 nan 8.270 nan 0.000 0.583 467 I N 3.327 123.903 120.570 0.010 0.000 2.788 467 I HA 0.072 4.242 4.170 -0.000 0.000 0.310 467 I C -0.323 175.810 176.117 0.028 0.000 1.591 467 I CA -0.842 60.467 61.300 0.015 0.000 0.773 467 I CB 1.089 39.096 38.000 0.012 0.000 2.033 467 I HN 0.214 nan 8.210 nan 0.000 0.575 468 L N 4.564 125.806 121.223 0.031 0.000 3.163 468 L HA -0.162 4.178 4.340 -0.000 0.000 0.327 468 L C 0.221 177.150 176.870 0.099 0.000 1.030 468 L CA 1.904 56.775 54.840 0.053 0.000 0.897 468 L CB -0.780 41.306 42.059 0.045 0.000 1.389 468 L HN 0.701 nan 8.230 nan 0.000 0.530 469 K N 4.973 125.440 120.400 0.113 0.000 2.533 469 K HA 0.706 5.026 4.320 -0.000 0.000 0.272 469 K C -2.895 173.823 176.600 0.197 0.000 0.985 469 K CA -2.096 54.276 56.287 0.141 0.000 0.876 469 K CB 1.220 33.753 32.500 0.056 0.000 1.452 469 K HN 0.101 nan 8.250 nan 0.000 0.439 470 P HA -0.127 nan 4.420 nan 0.000 0.261 470 P C -1.010 176.377 177.300 0.146 0.000 1.173 470 P CA 0.308 63.524 63.100 0.192 0.000 0.760 470 P CB 0.166 31.845 31.700 -0.034 0.000 0.783 471 H N 3.311 122.452 119.070 0.117 0.000 2.722 471 H HA 0.207 4.763 4.556 -0.000 0.000 0.328 471 H C 1.131 176.442 175.328 -0.027 0.000 1.067 471 H CA 0.051 56.151 56.048 0.087 0.000 1.447 471 H CB 1.041 30.919 29.762 0.192 0.000 1.469 471 H HN 0.440 nan 8.280 nan 0.000 0.544 472 A N 4.709 127.503 122.820 -0.044 0.000 2.119 472 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 472 A C 0.946 178.236 177.584 -0.490 0.000 1.153 472 A CA 0.554 52.349 52.037 -0.403 0.000 0.692 472 A CB -0.213 18.312 19.000 -0.792 0.000 0.799 472 A HN 0.534 nan 8.150 nan 0.000 0.458 473 F N -2.386 117.750 119.950 0.310 0.000 2.639 473 F HA 0.414 4.941 4.527 -0.000 0.000 0.302 473 F C -0.471 174.990 175.800 -0.564 0.000 1.097 473 F CA -0.560 57.366 58.000 -0.123 0.000 1.294 473 F CB -0.076 38.841 39.000 -0.138 0.000 1.027 473 F HN 0.079 nan 8.300 nan 0.000 0.550 474 Y N -0.044 120.241 120.300 -0.026 0.000 2.534 474 Y HA 0.602 5.152 4.550 -0.000 0.000 0.345 474 Y C -0.445 175.429 175.900 -0.044 0.000 1.031 474 Y CA -1.368 56.661 58.100 -0.118 0.000 1.022 474 Y CB 1.783 40.082 38.460 -0.269 0.000 1.292 474 Y HN -0.203 nan 8.280 nan 0.000 0.459 475 Q N 1.977 121.852 119.800 0.125 0.000 2.315 475 Q HA 0.462 4.802 4.340 -0.000 0.000 0.273 475 Q C -0.739 175.320 176.000 0.098 0.000 1.053 475 Q CA -0.972 54.887 55.803 0.093 0.000 0.817 475 Q CB 3.057 31.825 28.738 0.051 0.000 1.326 475 Q HN 0.692 nan 8.270 nan 0.000 0.423 476 V N -0.079 119.893 119.914 0.096 0.000 2.999 476 V HA 0.208 4.328 4.120 -0.000 0.000 0.307 476 V C -0.143 176.035 176.094 0.141 0.000 1.084 476 V CA 0.078 62.436 62.300 0.095 0.000 1.155 476 V CB 0.761 32.632 31.823 0.080 0.000 0.975 476 V HN 0.772 nan 8.190 nan 0.000 0.490 477 H N 4.463 123.583 119.070 0.083 0.000 2.547 477 H HA 0.534 5.090 4.556 -0.000 0.000 0.342 477 H C -0.519 174.875 175.328 0.109 0.000 1.048 477 H CA -1.011 55.113 56.048 0.126 0.000 1.204 477 H CB 1.541 31.438 29.762 0.224 0.000 1.493 477 H HN 0.918 nan 8.280 nan 0.000 0.511 478 R N 4.445 124.904 120.500 -0.067 0.000 2.351 478 R HA 0.168 4.508 4.340 -0.000 0.000 0.321 478 R C 0.068 176.347 176.300 -0.035 0.000 1.182 478 R CA -0.735 55.375 56.100 0.016 0.000 1.011 478 R CB -1.854 28.555 30.300 0.182 0.000 1.048 478 R HN 0.431 nan 8.270 nan 0.000 0.490 479 I N -0.827 119.757 120.570 0.025 0.000 2.556 479 I HA 0.227 4.397 4.170 -0.000 0.000 0.284 479 I C 0.213 176.207 176.117 -0.205 0.000 1.114 479 I CA -0.202 61.102 61.300 0.006 0.000 1.418 479 I CB 1.016 39.027 38.000 0.020 0.000 1.394 479 I HN 0.618 nan 8.210 nan 0.000 0.552 480 T N 2.628 117.088 114.554 -0.158 0.000 3.855 480 T HA 0.442 4.792 4.350 -0.000 0.000 0.306 480 T C 0.707 175.336 174.700 -0.118 0.000 1.575 480 T CA -0.398 61.578 62.100 -0.206 0.000 1.214 480 T CB -0.790 68.011 68.868 -0.112 0.000 1.262 480 T HN 0.998 nan 8.240 nan 0.000 0.883 481 G N 1.926 110.652 108.800 -0.123 0.000 2.734 481 G HA2 0.095 4.055 3.960 -0.000 0.000 0.287 481 G HA3 0.095 4.055 3.960 -0.000 0.000 0.287 481 G C 0.936 175.803 174.900 -0.055 0.000 0.728 481 G CA -0.695 44.361 45.100 -0.073 0.000 1.999 481 G HN 0.645 nan 8.290 nan 0.000 0.535 482 K N 0.677 121.053 120.400 -0.039 0.000 2.242 482 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 482 K C 1.766 178.356 176.600 -0.016 0.000 1.045 482 K CA 2.049 58.322 56.287 -0.023 0.000 0.930 482 K CB 0.148 32.641 32.500 -0.012 0.000 0.726 482 K HN 0.530 nan 8.250 nan 0.000 0.462 483 T N -1.634 112.910 114.554 -0.016 0.000 3.467 483 T HA 0.012 4.362 4.350 -0.000 0.000 0.258 483 T C 1.645 176.339 174.700 -0.011 0.000 0.999 483 T CA 0.064 62.158 62.100 -0.009 0.000 1.148 483 T CB -0.195 68.672 68.868 -0.002 0.000 1.186 483 T HN -0.165 nan 8.240 nan 0.000 0.401 484 V N 2.371 122.281 119.914 -0.008 0.000 2.527 484 V HA -0.133 3.987 4.120 -0.000 0.000 0.255 484 V C 1.590 177.666 176.094 -0.029 0.000 1.081 484 V CA 1.562 63.861 62.300 -0.003 0.000 1.092 484 V CB -1.076 30.754 31.823 0.011 0.000 0.673 484 V HN 0.488 nan 8.190 nan 0.000 0.470 485 T N 0.079 114.604 114.554 -0.048 0.000 2.853 485 T HA 0.078 4.428 4.350 -0.000 0.000 0.298 485 T C 1.123 175.792 174.700 -0.051 0.000 0.978 485 T CA 0.705 62.761 62.100 -0.073 0.000 1.152 485 T CB 0.767 69.582 68.868 -0.088 0.000 0.914 485 T HN 0.495 nan 8.240 nan 0.000 0.539 486 T N 3.736 118.254 114.554 -0.060 0.000 3.023 486 T HA 0.171 4.521 4.350 -0.000 0.000 0.253 486 T C 0.393 175.080 174.700 -0.022 0.000 1.038 486 T CA 0.087 62.167 62.100 -0.033 0.000 0.962 486 T CB 0.444 69.294 68.868 -0.029 0.000 1.018 486 T HN 0.592 nan 8.240 nan 0.000 0.521 487 T N 1.713 116.251 114.554 -0.028 0.000 2.861 487 T HA 0.510 4.860 4.350 -0.000 0.000 0.287 487 T C -0.025 174.697 174.700 0.038 0.000 1.003 487 T CA -0.627 61.474 62.100 0.002 0.000 0.977 487 T CB 1.956 70.822 68.868 -0.003 0.000 0.996 487 T HN -0.046 nan 8.240 nan 0.000 0.448 488 S N 1.710 117.454 115.700 0.072 0.000 2.608 488 S HA 0.582 5.051 4.470 -0.000 0.000 0.261 488 S C -0.655 174.088 174.600 0.238 0.000 1.314 488 S CA -0.570 57.718 58.200 0.147 0.000 0.992 488 S CB 0.117 63.380 63.200 0.105 0.000 0.935 488 S HN 0.752 nan 8.310 nan 0.000 0.564 489 Y N -1.065 119.238 120.300 0.005 0.000 2.689 489 Y HA 0.818 5.368 4.550 -0.000 0.000 0.333 489 Y C -0.969 174.936 175.900 0.008 0.000 1.190 489 Y CA -1.586 56.520 58.100 0.010 0.000 1.063 489 Y CB 0.918 39.384 38.460 0.009 0.000 1.294 489 Y HN 0.697 nan 8.280 nan 0.000 0.466 490 E N 1.238 121.247 120.200 -0.318 0.000 2.375 490 E HA 0.393 4.743 4.350 -0.000 0.000 0.280 490 E C -2.116 174.342 176.600 -0.237 0.000 0.972 490 E CA -0.947 55.215 56.400 -0.396 0.000 0.782 490 E CB 2.431 32.028 29.700 -0.173 0.000 1.229 490 E HN 0.714 nan 8.360 nan 0.000 0.439 491 K N 4.227 124.490 120.400 -0.227 0.000 2.394 491 K HA 0.485 4.805 4.320 -0.000 0.000 0.260 491 K C -0.581 175.976 176.600 -0.072 0.000 0.967 491 K CA -0.334 55.894 56.287 -0.099 0.000 0.855 491 K CB 0.866 33.317 32.500 -0.082 0.000 1.101 491 K HN 0.388 nan 8.250 nan 0.000 0.433 492 I N 2.277 122.822 120.570 -0.042 0.000 3.861 492 I HA 0.519 4.689 4.170 -0.000 0.000 0.262 492 I C 0.188 176.276 176.117 -0.049 0.000 1.269 492 I CA -1.131 60.141 61.300 -0.046 0.000 1.140 492 I CB 1.376 39.353 38.000 -0.037 0.000 1.424 492 I HN 0.350 nan 8.210 nan 0.000 0.527 493 V N -2.990 116.882 119.914 -0.069 0.000 3.189 493 V HA 0.932 5.052 4.120 -0.000 0.000 0.312 493 V C -0.105 175.914 176.094 -0.125 0.000 1.452 493 V CA -0.153 62.097 62.300 -0.083 0.000 1.006 493 V CB 0.865 32.643 31.823 -0.075 0.000 1.083 493 V HN 1.107 nan 8.190 nan 0.000 0.481 494 G N 0.739 109.461 108.800 -0.130 0.000 2.263 494 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.207 494 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.207 494 G C 0.247 175.059 174.900 -0.148 0.000 1.072 494 G CA 0.734 45.732 45.100 -0.171 0.000 0.800 494 G HN 1.834 nan 8.290 nan 0.000 0.491 495 N N -1.623 117.011 118.700 -0.110 0.000 2.921 495 N HA -0.250 4.489 4.740 -0.000 0.000 0.205 495 N C 0.460 175.920 175.510 -0.083 0.000 0.945 495 N CA 2.346 55.342 53.050 -0.091 0.000 1.048 495 N CB -1.166 37.263 38.487 -0.096 0.000 0.981 495 N HN 1.440 nan 8.380 nan 0.000 0.590 496 T N -0.688 113.808 114.554 -0.097 0.000 2.861 496 T HA 0.547 4.897 4.350 -0.000 0.000 0.287 496 T C -0.523 174.143 174.700 -0.057 0.000 1.003 496 T CA -0.851 61.206 62.100 -0.071 0.000 0.977 496 T CB 2.358 71.169 68.868 -0.094 0.000 0.996 496 T HN 0.141 nan 8.240 nan 0.000 0.448 497 K N 1.963 122.357 120.400 -0.011 0.000 2.298 497 K HA 0.546 4.866 4.320 -0.000 0.000 0.280 497 K C -0.679 175.949 176.600 0.046 0.000 1.032 497 K CA -0.657 55.633 56.287 0.006 0.000 0.958 497 K CB 1.100 33.610 32.500 0.017 0.000 0.978 497 K HN 0.463 nan 8.250 nan 0.000 0.472 498 V N 4.341 124.279 119.914 0.041 0.000 2.656 498 V HA 0.346 4.466 4.120 -0.000 0.000 0.307 498 V C -0.291 175.853 176.094 0.083 0.000 1.051 498 V CA -0.982 61.375 62.300 0.095 0.000 0.893 498 V CB 1.741 33.612 31.823 0.080 0.000 0.999 498 V HN 0.626 nan 8.190 nan 0.000 0.426 499 L N 3.344 124.635 121.223 0.114 0.000 2.307 499 L HA 0.594 4.934 4.340 -0.000 0.000 0.282 499 L C 0.018 176.955 176.870 0.111 0.000 1.051 499 L CA -0.196 54.711 54.840 0.113 0.000 0.804 499 L CB 1.692 43.834 42.059 0.138 0.000 1.197 499 L HN 0.758 nan 8.230 nan 0.000 0.431 500 E N 4.229 124.478 120.200 0.081 0.000 2.182 500 E HA 0.409 4.759 4.350 -0.000 0.000 0.258 500 E C -1.246 175.395 176.600 0.068 0.000 0.879 500 E CA -0.787 55.657 56.400 0.072 0.000 0.754 500 E CB 1.409 31.136 29.700 0.044 0.000 1.162 500 E HN 0.456 nan 8.360 nan 0.000 0.419 501 I N 1.994 122.609 120.570 0.075 0.000 2.648 501 I HA 0.642 4.812 4.170 -0.000 0.000 0.304 501 I C -2.606 173.528 176.117 0.030 0.000 1.009 501 I CA -2.880 58.457 61.300 0.062 0.000 1.114 501 I CB 1.308 39.347 38.000 0.064 0.000 1.293 501 I HN 0.228 nan 8.210 nan 0.000 0.449 502 P HA 0.267 nan 4.420 nan 0.000 0.285 502 P C -1.075 176.216 177.300 -0.014 0.000 1.259 502 P CA -0.199 62.903 63.100 0.004 0.000 0.794 502 P CB 1.485 33.192 31.700 0.011 0.000 0.940 503 L N 3.566 124.769 121.223 -0.034 0.000 2.283 503 L HA 0.305 4.644 4.340 -0.000 0.000 0.281 503 L C 0.455 177.304 176.870 -0.034 0.000 1.033 503 L CA -0.285 54.523 54.840 -0.052 0.000 0.848 503 L CB 0.565 42.565 42.059 -0.098 0.000 1.226 503 L HN 0.337 nan 8.230 nan 0.000 0.429 504 E N 5.293 125.489 120.200 -0.007 0.000 2.191 504 E HA 0.259 4.609 4.350 -0.000 0.000 0.274 504 E C -1.687 174.934 176.600 0.036 0.000 0.948 504 E CA -1.825 54.586 56.400 0.019 0.000 0.802 504 E CB 1.643 31.354 29.700 0.018 0.000 1.137 504 E HN 0.333 nan 8.360 nan 0.000 0.397 505 P HA -0.157 nan 4.420 nan 0.000 0.222 505 P C 0.486 177.809 177.300 0.037 0.000 1.147 505 P CA 0.985 64.127 63.100 0.070 0.000 0.790 505 P CB 0.370 32.121 31.700 0.085 0.000 0.780 506 K N 0.864 121.281 120.400 0.029 0.000 2.113 506 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 506 K C 1.252 177.861 176.600 0.015 0.000 1.047 506 K CA 1.530 57.828 56.287 0.018 0.000 0.928 506 K CB -1.080 31.429 32.500 0.016 0.000 0.716 506 K HN 0.265 nan 8.250 nan 0.000 0.446 507 N N 0.178 118.888 118.700 0.016 0.000 2.251 507 N HA 0.091 4.831 4.740 -0.000 0.000 0.217 507 N C -0.924 174.596 175.510 0.016 0.000 1.124 507 N CA -0.035 53.022 53.050 0.012 0.000 0.843 507 N CB 0.202 38.693 38.487 0.006 0.000 1.024 507 N HN 0.234 nan 8.380 nan 0.000 0.501 508 N N 1.044 119.758 118.700 0.024 0.000 2.783 508 N HA -0.184 4.556 4.740 -0.000 0.000 0.247 508 N C -0.656 174.883 175.510 0.048 0.000 1.089 508 N CA -0.039 53.030 53.050 0.032 0.000 0.690 508 N CB -0.433 38.067 38.487 0.021 0.000 0.991 508 N HN 0.054 nan 8.380 nan 0.000 0.552 509 M N -1.384 118.243 119.600 0.045 0.000 2.253 509 M HA -0.241 4.239 4.480 -0.000 0.000 0.199 509 M C 0.160 176.458 176.300 -0.003 0.000 0.342 509 M CA 1.476 56.790 55.300 0.023 0.000 0.417 509 M CB -2.075 30.553 32.600 0.048 0.000 1.338 509 M HN 0.424 nan 8.290 nan 0.000 0.920 510 R N -0.202 120.294 120.500 -0.006 0.000 2.664 510 R HA 0.833 5.173 4.340 -0.000 0.000 0.286 510 R C -0.597 175.676 176.300 -0.044 0.000 0.967 510 R CA 0.070 56.156 56.100 -0.024 0.000 0.933 510 R CB 1.724 32.023 30.300 -0.001 0.000 1.146 510 R HN 0.359 nan 8.270 nan 0.000 0.468 511 A N 1.904 124.678 122.820 -0.077 0.000 2.398 511 A HA 0.463 4.783 4.320 -0.000 0.000 0.301 511 A C -1.129 176.404 177.584 -0.085 0.000 1.041 511 A CA -0.656 51.334 52.037 -0.079 0.000 0.711 511 A CB 1.919 20.858 19.000 -0.101 0.000 1.240 511 A HN 0.636 nan 8.150 nan 0.000 0.420 512 T N 3.596 118.120 114.554 -0.050 0.000 2.744 512 T HA 0.405 4.755 4.350 -0.000 0.000 0.291 512 T C 0.098 174.772 174.700 -0.044 0.000 0.957 512 T CA -0.144 61.937 62.100 -0.031 0.000 1.002 512 T CB 0.283 69.148 68.868 -0.005 0.000 0.919 512 T HN 0.405 nan 8.240 nan 0.000 0.468 513 I N 5.104 125.657 120.570 -0.028 0.000 2.268 513 I HA 0.235 4.405 4.170 -0.000 0.000 0.290 513 I C 0.355 176.438 176.117 -0.058 0.000 1.125 513 I CA -0.596 60.700 61.300 -0.006 0.000 1.236 513 I CB -0.160 37.880 38.000 0.066 0.000 1.469 513 I HN 0.703 nan 8.210 nan 0.000 0.512 514 D N 2.469 122.745 120.400 -0.206 0.000 2.599 514 D HA 0.054 4.694 4.640 -0.000 0.000 0.249 514 D C 0.942 177.102 176.300 -0.233 0.000 1.313 514 D CA -0.254 53.455 54.000 -0.485 0.000 0.815 514 D CB -0.384 39.765 40.800 -1.085 0.000 1.077 514 D HN 0.465 nan 8.370 nan 0.000 0.492 515 C N -1.452 117.790 119.300 -0.095 0.000 3.255 515 C HA 0.859 5.319 4.460 -0.000 0.000 0.282 515 C C 0.698 175.698 174.990 0.017 0.000 1.441 515 C CA -0.524 58.461 59.018 -0.055 0.000 1.785 515 C CB -0.901 26.812 27.740 -0.045 0.000 2.583 515 C HN 0.351 nan 8.230 nan 0.000 0.615 516 A N 1.032 123.875 122.820 0.038 0.000 2.273 516 A HA 0.776 5.096 4.320 -0.000 0.000 0.315 516 A C 0.454 178.077 177.584 0.066 0.000 1.256 516 A CA 0.501 52.579 52.037 0.069 0.000 0.851 516 A CB 0.242 19.280 19.000 0.063 0.000 1.172 516 A HN 0.785 nan 8.150 nan 0.000 0.508 517 G N 0.534 109.423 108.800 0.149 0.000 2.795 517 G HA2 0.657 4.617 3.960 -0.000 0.000 0.267 517 G HA3 0.657 4.617 3.960 -0.000 0.000 0.267 517 G C -0.614 174.368 174.900 0.137 0.000 1.362 517 G CA -0.673 44.536 45.100 0.182 0.000 1.048 517 G HN 0.664 nan 8.290 nan 0.000 0.547 518 I N 0.778 121.449 120.570 0.169 0.000 2.560 518 I HA 0.180 4.350 4.170 -0.000 0.000 0.278 518 I C -0.899 175.146 176.117 -0.121 0.000 1.089 518 I CA -0.451 60.881 61.300 0.054 0.000 1.086 518 I CB 1.707 39.706 38.000 -0.002 0.000 1.202 518 I HN 0.253 nan 8.210 nan 0.000 0.471 519 L N 6.437 127.563 121.223 -0.162 0.000 2.436 519 L HA 0.390 4.730 4.340 -0.000 0.000 0.265 519 L C -0.062 176.657 176.870 -0.252 0.000 1.168 519 L CA 0.321 54.912 54.840 -0.415 0.000 0.815 519 L CB 0.775 42.781 42.059 -0.089 0.000 1.109 519 L HN 0.563 nan 8.230 nan 0.000 0.462 520 K N 4.390 124.519 120.400 -0.452 0.000 2.535 520 K HA 0.497 4.817 4.320 -0.000 0.000 0.253 520 K C -1.289 175.008 176.600 -0.504 0.000 0.953 520 K CA -0.492 55.420 56.287 -0.625 0.000 0.863 520 K CB 0.702 32.668 32.500 -0.891 0.000 1.111 520 K HN 0.705 nan 8.250 nan 0.000 0.431 521 L N 3.089 124.125 121.223 -0.313 0.000 2.472 521 L HA 0.322 4.662 4.340 -0.000 0.000 0.260 521 L C 0.553 177.385 176.870 -0.064 0.000 1.209 521 L CA -0.537 54.235 54.840 -0.113 0.000 0.817 521 L CB 0.462 42.506 42.059 -0.024 0.000 1.106 521 L HN 0.558 nan 8.230 nan 0.000 0.479 522 R N 1.250 121.774 120.500 0.041 0.000 2.248 522 R HA 0.095 4.435 4.340 -0.000 0.000 0.328 522 R C 1.047 177.392 176.300 0.076 0.000 1.067 522 R CA 0.014 56.161 56.100 0.079 0.000 0.924 522 R CB 0.239 30.599 30.300 0.098 0.000 1.013 522 R HN 0.579 nan 8.270 nan 0.000 0.454 523 N N 2.103 120.797 118.700 -0.010 0.000 2.161 523 N HA -0.399 4.341 4.740 -0.000 0.000 0.199 523 N C 1.609 177.148 175.510 0.049 0.000 0.990 523 N CA 1.956 54.947 53.050 -0.098 0.000 0.902 523 N CB -0.154 38.200 38.487 -0.222 0.000 1.074 523 N HN 0.650 nan 8.380 nan 0.000 0.556 524 A N 1.664 124.502 122.820 0.029 0.000 1.841 524 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 524 A C 1.728 179.355 177.584 0.072 0.000 1.199 524 A CA 2.054 54.117 52.037 0.045 0.000 0.621 524 A CB -0.751 18.265 19.000 0.026 0.000 0.835 524 A HN 0.249 nan 8.150 nan 0.000 0.445 525 D N -0.215 120.226 120.400 0.069 0.000 2.220 525 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 525 D C 1.760 178.108 176.300 0.080 0.000 1.001 525 D CA 1.348 55.388 54.000 0.065 0.000 0.875 525 D CB -0.239 40.597 40.800 0.060 0.000 0.921 525 D HN 0.384 nan 8.370 nan 0.000 0.454 526 I N 0.833 121.487 120.570 0.141 0.000 2.368 526 I HA -0.102 4.068 4.170 -0.000 0.000 0.238 526 I C 2.143 178.341 176.117 0.135 0.000 1.076 526 I CA 0.686 62.074 61.300 0.147 0.000 1.397 526 I CB -1.172 36.991 38.000 0.271 0.000 1.141 526 I HN -0.010 nan 8.210 nan 0.000 0.430 527 E N 0.920 121.251 120.200 0.218 0.000 2.333 527 E HA -0.210 4.140 4.350 -0.000 0.000 0.200 527 E C 1.949 178.597 176.600 0.080 0.000 1.010 527 E CA 0.528 57.020 56.400 0.154 0.000 0.841 527 E CB -0.045 29.745 29.700 0.151 0.000 0.757 527 E HN 0.262 nan 8.360 nan 0.000 0.508 528 L N 1.523 122.787 121.223 0.068 0.000 2.554 528 L HA 0.015 4.355 4.340 -0.000 0.000 0.226 528 L C 0.676 177.563 176.870 0.028 0.000 1.137 528 L CA 0.713 55.578 54.840 0.041 0.000 0.863 528 L CB -0.313 41.769 42.059 0.038 0.000 0.985 528 L HN 0.045 nan 8.230 nan 0.000 0.451 529 R N 0.692 121.207 120.500 0.025 0.000 2.312 529 R HA 0.244 4.584 4.340 -0.000 0.000 0.311 529 R C -0.138 176.164 176.300 0.002 0.000 1.004 529 R CA -0.864 55.241 56.100 0.008 0.000 0.902 529 R CB 1.026 31.325 30.300 -0.002 0.000 1.073 529 R HN -0.195 nan 8.270 nan 0.000 0.457 530 K N 2.191 122.591 120.400 -0.001 0.000 2.440 530 K HA 0.022 4.342 4.320 -0.000 0.000 0.275 530 K C 0.725 177.320 176.600 -0.009 0.000 1.082 530 K CA 1.789 58.074 56.287 -0.003 0.000 1.135 530 K CB -0.089 32.408 32.500 -0.005 0.000 0.864 530 K HN 0.893 nan 8.250 nan 0.000 0.479 531 G N 3.422 112.218 108.800 -0.007 0.000 3.031 531 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.198 531 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.198 531 G C -0.531 174.361 174.900 -0.013 0.000 1.242 531 G CA -0.398 44.694 45.100 -0.013 0.000 0.878 531 G HN 0.580 nan 8.290 nan 0.000 0.493 532 E N 1.871 122.060 120.200 -0.017 0.000 2.414 532 E HA 0.396 4.746 4.350 -0.000 0.000 0.263 532 E C 1.421 178.027 176.600 0.010 0.000 1.000 532 E CA 0.980 57.369 56.400 -0.019 0.000 0.914 532 E CB 1.283 30.960 29.700 -0.038 0.000 0.948 532 E HN 0.652 nan 8.360 nan 0.000 0.444 533 T N -1.081 113.481 114.554 0.013 0.000 2.975 533 T HA 0.082 4.432 4.350 -0.000 0.000 0.261 533 T C 0.490 175.223 174.700 0.055 0.000 0.984 533 T CA -0.435 61.684 62.100 0.031 0.000 0.911 533 T CB 0.448 69.326 68.868 0.017 0.000 1.127 533 T HN 0.179 nan 8.240 nan 0.000 0.514 534 D N 1.971 122.409 120.400 0.063 0.000 2.358 534 D HA 0.385 5.025 4.640 -0.000 0.000 0.244 534 D C 0.103 176.555 176.300 0.253 0.000 1.163 534 D CA -0.498 53.571 54.000 0.115 0.000 0.945 534 D CB 1.135 41.979 40.800 0.072 0.000 1.152 534 D HN 0.597 nan 8.370 nan 0.000 0.451 535 I N -1.976 118.752 120.570 0.263 0.000 2.646 535 I HA 0.556 4.726 4.170 -0.000 0.000 0.299 535 I C 1.019 177.137 176.117 0.001 0.000 1.036 535 I CA -0.940 60.474 61.300 0.190 0.000 1.074 535 I CB 2.086 40.116 38.000 0.051 0.000 1.258 535 I HN 0.335 nan 8.210 nan 0.000 0.430 536 G N 3.958 112.335 108.800 -0.705 0.000 2.395 536 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.214 536 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.214 536 G C 0.851 175.529 174.900 -0.369 0.000 1.177 536 G CA -0.197 44.220 45.100 -1.137 0.000 0.794 536 G HN 0.644 nan 8.290 nan 0.000 0.532 537 R N 0.894 121.244 120.500 -0.250 0.000 2.489 537 R HA -0.096 4.244 4.340 -0.000 0.000 0.287 537 R C 0.753 177.025 176.300 -0.047 0.000 0.902 537 R CA 0.895 56.928 56.100 -0.112 0.000 1.136 537 R CB -0.044 30.212 30.300 -0.073 0.000 0.872 537 R HN 0.423 nan 8.270 nan 0.000 0.421 538 K N 0.590 120.980 120.400 -0.017 0.000 3.445 538 K HA -0.318 4.002 4.320 -0.000 0.000 0.316 538 K C -0.058 176.571 176.600 0.048 0.000 1.278 538 K CA 1.839 58.136 56.287 0.017 0.000 0.976 538 K CB -0.668 31.841 32.500 0.014 0.000 1.238 538 K HN 0.599 nan 8.250 nan 0.000 0.430 539 N N 1.054 119.793 118.700 0.065 0.000 2.801 539 N HA 0.081 4.821 4.740 -0.000 0.000 0.235 539 N C -0.196 175.478 175.510 0.273 0.000 1.069 539 N CA 0.283 53.426 53.050 0.154 0.000 0.946 539 N CB 0.781 39.372 38.487 0.173 0.000 1.212 539 N HN 0.170 nan 8.380 nan 0.000 0.509 540 T N -0.568 114.116 114.554 0.216 0.000 3.339 540 T HA 0.364 4.713 4.350 -0.000 0.000 0.292 540 T C 0.290 175.028 174.700 0.062 0.000 1.012 540 T CA -0.611 61.632 62.100 0.238 0.000 0.937 540 T CB -0.039 68.944 68.868 0.191 0.000 1.164 540 T HN 0.141 nan 8.240 nan 0.000 0.509 541 R N 0.576 121.126 120.500 0.084 0.000 2.486 541 R HA 0.830 5.170 4.340 -0.000 0.000 0.286 541 R C -0.894 175.383 176.300 -0.037 0.000 0.999 541 R CA -0.598 55.493 56.100 -0.014 0.000 0.993 541 R CB 2.018 32.327 30.300 0.015 0.000 1.084 541 R HN 0.165 nan 8.270 nan 0.000 0.487 542 V N 1.753 121.584 119.914 -0.137 0.000 3.206 542 V HA 0.516 4.636 4.120 -0.000 0.000 0.305 542 V C -0.688 175.325 176.094 -0.134 0.000 1.257 542 V CA -0.927 61.279 62.300 -0.156 0.000 1.057 542 V CB 3.084 34.647 31.823 -0.433 0.000 1.075 542 V HN 0.679 nan 8.190 nan 0.000 0.443 543 R N 1.289 121.708 120.500 -0.135 0.000 2.564 543 R HA 0.580 4.920 4.340 -0.000 0.000 0.284 543 R C -1.572 174.563 176.300 -0.274 0.000 1.031 543 R CA -0.774 55.227 56.100 -0.166 0.000 0.904 543 R CB 2.157 32.383 30.300 -0.124 0.000 1.199 543 R HN 0.532 nan 8.270 nan 0.000 0.443 544 L N 3.340 124.367 121.223 -0.327 0.000 2.410 544 L HA 0.283 4.623 4.340 -0.000 0.000 0.273 544 L C -0.287 176.089 176.870 -0.823 0.000 1.152 544 L CA -0.358 54.142 54.840 -0.568 0.000 0.855 544 L CB 1.077 42.828 42.059 -0.514 0.000 1.129 544 L HN 0.262 nan 8.230 nan 0.000 0.463 545 V N 4.093 123.356 119.914 -1.086 0.000 2.448 545 V HA 0.436 4.556 4.120 -0.000 0.000 0.295 545 V C -0.466 174.989 176.094 -1.066 0.000 1.025 545 V CA -0.524 61.120 62.300 -1.093 0.000 0.859 545 V CB 1.472 32.358 31.823 -1.561 0.000 0.988 545 V HN 0.346 nan 8.190 nan 0.000 0.431 546 F N 3.593 123.392 119.950 -0.252 0.000 2.495 546 F HA 0.772 5.299 4.527 -0.000 0.000 0.327 546 F C 0.394 176.145 175.800 -0.082 0.000 1.103 546 F CA -0.710 57.209 58.000 -0.135 0.000 0.949 546 F CB 1.862 40.796 39.000 -0.110 0.000 1.142 546 F HN 0.262 nan 8.300 nan 0.000 0.457 547 R N 1.250 121.831 120.500 0.136 0.000 2.725 547 R HA 0.856 5.196 4.340 -0.000 0.000 0.277 547 R C -1.687 174.552 176.300 -0.101 0.000 0.987 547 R CA -1.125 54.981 56.100 0.010 0.000 0.901 547 R CB 2.951 33.262 30.300 0.018 0.000 1.207 547 R HN 0.540 nan 8.270 nan 0.000 0.463 548 V N -1.041 118.752 119.914 -0.201 0.000 2.841 548 V HA 0.551 4.671 4.120 -0.000 0.000 0.310 548 V C -0.976 174.952 176.094 -0.277 0.000 1.090 548 V CA -0.918 61.254 62.300 -0.213 0.000 0.930 548 V CB 2.314 34.059 31.823 -0.129 0.000 1.014 548 V HN 0.763 nan 8.190 nan 0.000 0.425 549 H N 4.360 123.445 119.070 0.025 0.000 2.725 549 H HA 0.531 5.087 4.556 -0.000 0.000 0.283 549 H C -0.464 174.873 175.328 0.014 0.000 1.110 549 H CA -0.565 55.508 56.048 0.040 0.000 1.289 549 H CB 1.394 31.197 29.762 0.069 0.000 1.400 549 H HN 0.662 nan 8.280 nan 0.000 0.493 550 I N 5.402 126.046 120.570 0.124 0.000 2.363 550 I HA 0.127 4.297 4.170 -0.000 0.000 0.292 550 I C -2.144 174.068 176.117 0.159 0.000 1.075 550 I CA -1.588 59.767 61.300 0.091 0.000 1.333 550 I CB 0.704 38.783 38.000 0.132 0.000 1.415 550 I HN 0.131 nan 8.210 nan 0.000 0.502 551 P HA 0.228 nan 4.420 nan 0.000 0.287 551 P C -0.923 176.481 177.300 0.174 0.000 1.281 551 P CA -0.359 62.825 63.100 0.139 0.000 0.781 551 P CB 0.696 32.462 31.700 0.110 0.000 0.903 552 E N 1.045 121.336 120.200 0.151 0.000 2.191 552 E HA 0.119 4.469 4.350 -0.000 0.000 0.278 552 E C 0.904 177.562 176.600 0.097 0.000 0.972 552 E CA -0.354 56.135 56.400 0.148 0.000 0.804 552 E CB 0.997 30.781 29.700 0.139 0.000 1.110 552 E HN 0.394 nan 8.360 nan 0.000 0.394 553 S N 1.389 117.139 115.700 0.083 0.000 2.428 553 S HA -0.274 4.196 4.470 -0.000 0.000 0.240 553 S C 1.786 176.413 174.600 0.045 0.000 1.036 553 S CA 1.770 60.003 58.200 0.056 0.000 1.009 553 S CB -0.504 62.722 63.200 0.042 0.000 0.803 553 S HN 0.548 nan 8.310 nan 0.000 0.486 554 S N 0.698 116.426 115.700 0.047 0.000 2.547 554 S HA 0.351 4.821 4.470 -0.000 0.000 0.235 554 S C 1.751 176.371 174.600 0.033 0.000 0.980 554 S CA 0.659 58.879 58.200 0.035 0.000 0.941 554 S CB -0.777 62.441 63.200 0.031 0.000 0.763 554 S HN 1.457 nan 8.310 nan 0.000 0.532 555 G N 1.126 109.950 108.800 0.042 0.000 2.234 555 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.235 555 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.235 555 G C 0.280 175.204 174.900 0.040 0.000 0.997 555 G CA 0.053 45.176 45.100 0.037 0.000 0.623 555 G HN 0.628 nan 8.290 nan 0.000 0.514 556 R N 0.253 120.779 120.500 0.043 0.000 2.822 556 R HA 0.534 4.874 4.340 -0.000 0.000 0.277 556 R C -0.320 176.016 176.300 0.059 0.000 1.102 556 R CA -0.057 56.068 56.100 0.042 0.000 1.207 556 R CB 0.067 30.389 30.300 0.036 0.000 1.139 556 R HN 0.147 nan 8.270 nan 0.000 0.557 557 I N 2.886 123.489 120.570 0.055 0.000 2.468 557 I HA 0.188 4.358 4.170 -0.000 0.000 0.284 557 I C -0.628 175.538 176.117 0.083 0.000 1.038 557 I CA -0.592 60.753 61.300 0.074 0.000 1.083 557 I CB 1.734 39.761 38.000 0.045 0.000 1.223 557 I HN 0.268 nan 8.210 nan 0.000 0.443 558 V N 5.383 125.370 119.914 0.122 0.000 2.383 558 V HA 0.363 4.483 4.120 -0.000 0.000 0.275 558 V C 0.515 176.698 176.094 0.147 0.000 1.036 558 V CA -0.305 62.066 62.300 0.117 0.000 0.889 558 V CB 1.406 33.318 31.823 0.147 0.000 0.985 558 V HN 0.750 nan 8.190 nan 0.000 0.459 559 S N 6.716 122.487 115.700 0.118 0.000 2.520 559 S HA 0.636 5.106 4.470 -0.000 0.000 0.324 559 S C -0.262 174.364 174.600 0.042 0.000 1.069 559 S CA -0.485 57.796 58.200 0.135 0.000 1.121 559 S CB 0.534 63.862 63.200 0.213 0.000 0.971 559 S HN 0.501 nan 8.310 nan 0.000 0.463 560 L N 2.763 124.001 121.223 0.024 0.000 2.387 560 L HA 0.677 5.017 4.340 -0.000 0.000 0.266 560 L C 0.128 176.996 176.870 -0.004 0.000 1.059 560 L CA -0.652 54.197 54.840 0.015 0.000 0.801 560 L CB 0.961 43.039 42.059 0.033 0.000 1.223 560 L HN 0.554 nan 8.230 nan 0.000 0.456 561 Q N 0.459 120.265 119.800 0.011 0.000 2.527 561 Q HA 0.529 4.869 4.340 -0.000 0.000 0.280 561 Q C -1.668 174.348 176.000 0.027 0.000 0.977 561 Q CA -0.576 55.243 55.803 0.026 0.000 0.837 561 Q CB 2.764 31.526 28.738 0.040 0.000 1.454 561 Q HN 0.786 nan 8.270 nan 0.000 0.387 562 T N -1.021 113.559 114.554 0.043 0.000 2.821 562 T HA 0.920 5.270 4.350 -0.000 0.000 0.306 562 T C -1.485 173.225 174.700 0.017 0.000 1.313 562 T CA -0.245 61.881 62.100 0.043 0.000 1.012 562 T CB 1.675 70.587 68.868 0.074 0.000 1.298 562 T HN 0.811 nan 8.240 nan 0.000 0.502 563 A N 1.521 124.340 122.820 -0.001 0.000 2.393 563 A HA 0.836 5.156 4.320 -0.000 0.000 0.306 563 A C 0.408 177.984 177.584 -0.012 0.000 1.050 563 A CA -0.425 51.571 52.037 -0.068 0.000 0.724 563 A CB 1.391 20.337 19.000 -0.091 0.000 1.248 563 A HN 1.648 nan 8.150 nan 0.000 0.424 564 S N 2.475 118.156 115.700 -0.032 0.000 2.634 564 S HA 0.236 4.706 4.470 -0.000 0.000 0.254 564 S C 0.419 175.007 174.600 -0.020 0.000 1.299 564 S CA -0.505 57.706 58.200 0.018 0.000 0.974 564 S CB 0.018 63.224 63.200 0.011 0.000 1.001 564 S HN 0.712 nan 8.310 nan 0.000 0.584 565 N N 2.199 120.892 118.700 -0.010 0.000 2.327 565 N HA 0.389 5.129 4.740 -0.000 0.000 0.257 565 N C -2.470 173.014 175.510 -0.044 0.000 1.281 565 N CA -1.355 51.682 53.050 -0.020 0.000 0.942 565 N CB -0.577 37.904 38.487 -0.010 0.000 1.199 565 N HN 0.519 nan 8.380 nan 0.000 0.532 566 P HA 0.216 nan 4.420 nan 0.000 0.275 566 P C -0.737 176.510 177.300 -0.089 0.000 1.228 566 P CA 0.063 63.123 63.100 -0.066 0.000 0.786 566 P CB 0.810 32.478 31.700 -0.054 0.000 0.927 567 I N 1.333 121.833 120.570 -0.116 0.000 2.439 567 I HA 0.281 4.451 4.170 -0.000 0.000 0.285 567 I C 0.459 176.479 176.117 -0.162 0.000 1.021 567 I CA -1.155 60.066 61.300 -0.132 0.000 1.091 567 I CB 0.963 38.888 38.000 -0.124 0.000 1.242 567 I HN 0.369 nan 8.210 nan 0.000 0.439 568 E N 4.706 124.783 120.200 -0.205 0.000 2.360 568 E HA 0.154 4.504 4.350 -0.000 0.000 0.269 568 E C -0.563 175.991 176.600 -0.075 0.000 1.022 568 E CA 0.193 56.489 56.400 -0.173 0.000 0.887 568 E CB 0.681 30.198 29.700 -0.305 0.000 0.990 568 E HN 0.617 nan 8.360 nan 0.000 0.426 569 C N 4.719 123.988 119.300 -0.052 0.000 2.667 569 C HA 0.455 4.915 4.460 -0.000 0.000 0.261 569 C C -0.715 174.342 174.990 0.112 0.000 1.590 569 C CA -0.363 58.661 59.018 0.009 0.000 1.668 569 C CB -1.824 25.813 27.740 -0.171 0.000 2.962 569 C HN 0.610 nan 8.230 nan 0.000 0.525 570 S N -0.580 115.186 115.700 0.109 0.000 2.540 570 S HA 0.547 5.017 4.470 -0.000 0.000 0.275 570 S C -0.892 173.775 174.600 0.110 0.000 1.123 570 S CA -0.543 57.731 58.200 0.123 0.000 0.907 570 S CB 1.306 64.574 63.200 0.113 0.000 1.081 570 S HN 0.569 nan 8.310 nan 0.000 0.476 577 L N -0.707 120.491 121.223 -0.041 0.000 2.439 577 L HA 0.618 4.958 4.340 -0.000 0.000 0.261 577 L C -2.177 174.663 176.870 -0.051 0.000 1.153 577 L CA -2.174 52.644 54.840 -0.038 0.000 0.808 577 L CB -0.909 41.125 42.059 -0.041 0.000 1.126 577 L HN -0.248 nan 8.230 nan 0.000 0.460 578 P HA 0.168 nan 4.420 nan 0.000 0.269 578 P C -1.058 176.196 177.300 -0.078 0.000 1.217 578 P CA 0.022 63.099 63.100 -0.038 0.000 0.783 578 P CB 0.673 32.449 31.700 0.127 0.000 0.898 579 M N 0.780 120.267 119.600 -0.190 0.000 2.238 579 M HA 0.241 4.721 4.480 -0.000 0.000 0.278 579 M C -1.109 175.132 176.300 -0.099 0.000 1.040 579 M CA -0.730 54.489 55.300 -0.135 0.000 0.969 579 M CB 2.574 35.078 32.600 -0.161 0.000 1.694 579 M HN -0.060 nan 8.290 nan 0.000 0.472 580 V N 3.056 123.003 119.914 0.055 0.000 2.394 580 V HA 0.323 4.443 4.120 -0.000 0.000 0.282 580 V C 0.283 176.419 176.094 0.069 0.000 1.031 580 V CA -0.217 62.182 62.300 0.165 0.000 0.881 580 V CB 1.430 33.358 31.823 0.175 0.000 0.982 580 V HN 0.927 nan 8.190 nan 0.000 0.451 581 E N 3.301 123.550 120.200 0.082 0.000 2.290 581 E HA 0.229 4.579 4.350 -0.000 0.000 0.199 581 E C 0.783 177.419 176.600 0.060 0.000 0.912 581 E CA -0.014 56.413 56.400 0.045 0.000 0.924 581 E CB 0.979 30.693 29.700 0.024 0.000 0.901 581 E HN 0.561 nan 8.360 nan 0.000 0.487 582 R N 0.889 121.442 120.500 0.088 0.000 2.698 582 R HA 0.243 4.583 4.340 -0.000 0.000 0.275 582 R C -1.579 174.786 176.300 0.109 0.000 1.001 582 R CA -0.415 55.735 56.100 0.082 0.000 0.896 582 R CB 1.599 31.934 30.300 0.059 0.000 1.218 582 R HN -0.100 nan 8.270 nan 0.000 0.462 583 Q N 2.016 121.886 119.800 0.116 0.000 2.333 583 Q HA 0.124 4.464 4.340 -0.000 0.000 0.268 583 Q C -0.526 175.531 176.000 0.094 0.000 1.007 583 Q CA -0.609 55.283 55.803 0.147 0.000 0.810 583 Q CB 2.298 31.180 28.738 0.239 0.000 1.264 583 Q HN 0.691 nan 8.270 nan 0.000 0.452 584 D N 2.058 122.497 120.400 0.065 0.000 2.116 584 D HA -0.144 4.496 4.640 -0.000 0.000 0.193 584 D C 0.254 176.588 176.300 0.056 0.000 0.998 584 D CA 1.740 55.768 54.000 0.046 0.000 0.836 584 D CB 0.469 41.286 40.800 0.028 0.000 0.951 584 D HN 0.623 nan 8.370 nan 0.000 0.449 585 T N -3.477 111.127 114.554 0.083 0.000 2.924 585 T HA 0.459 4.809 4.350 -0.000 0.000 0.291 585 T C 0.038 174.770 174.700 0.054 0.000 1.045 585 T CA -0.826 61.312 62.100 0.064 0.000 1.015 585 T CB 1.896 70.817 68.868 0.089 0.000 1.103 585 T HN -0.139 nan 8.240 nan 0.000 0.496 586 D N -0.022 120.320 120.400 -0.097 0.000 2.455 586 D HA 0.214 4.854 4.640 -0.000 0.000 0.228 586 D C 0.862 176.720 176.300 -0.735 0.000 1.070 586 D CA 0.519 54.389 54.000 -0.216 0.000 0.881 586 D CB 0.707 41.436 40.800 -0.118 0.000 1.087 586 D HN 0.748 nan 8.370 nan 0.000 0.498 587 S N -1.928 113.319 115.700 -0.755 0.000 2.840 587 S HA 0.749 5.219 4.470 -0.000 0.000 0.307 587 S C -0.838 173.387 174.600 -0.625 0.000 1.180 587 S CA -0.644 56.904 58.200 -1.087 0.000 0.846 587 S CB 2.006 64.722 63.200 -0.806 0.000 1.233 587 S HN 0.243 nan 8.310 nan 0.000 0.548 588 C N -0.033 118.965 119.300 -0.505 0.000 2.959 588 C HA 0.541 5.001 4.460 -0.000 0.000 0.327 588 C C -2.408 172.555 174.990 -0.045 0.000 1.315 588 C CA -0.543 58.401 59.018 -0.122 0.000 1.216 588 C CB -0.324 27.512 27.740 0.160 0.000 1.343 588 C HN 1.412 nan 8.230 nan 0.000 0.454 589 L N 2.342 123.629 121.223 0.107 0.000 2.334 589 L HA 0.885 5.225 4.340 -0.000 0.000 0.273 589 L C 1.528 178.484 176.870 0.142 0.000 1.013 589 L CA 0.238 55.161 54.840 0.137 0.000 0.816 589 L CB -0.138 41.970 42.059 0.083 0.000 1.278 589 L HN 1.566 nan 8.230 nan 0.000 0.431 590 V N -0.660 119.236 119.914 -0.030 0.000 2.354 590 V HA -0.483 3.637 4.120 -0.000 0.000 0.250 590 V C 2.099 178.124 176.094 -0.116 0.000 1.088 590 V CA 2.795 64.952 62.300 -0.237 0.000 1.104 590 V CB -2.280 29.324 31.823 -0.365 0.000 0.847 590 V HN 0.886 nan 8.190 nan 0.000 0.468 591 Y N 2.995 123.307 120.300 0.021 0.000 2.228 591 Y HA 0.238 4.788 4.550 -0.000 0.000 0.285 591 Y C 2.195 178.122 175.900 0.044 0.000 1.178 591 Y CA 1.757 59.869 58.100 0.020 0.000 1.202 591 Y CB -1.388 37.083 38.460 0.018 0.000 0.974 591 Y HN 0.984 nan 8.280 nan 0.000 0.527 592 G N -1.453 107.495 108.800 0.246 0.000 2.525 592 G HA2 0.069 4.029 3.960 -0.000 0.000 0.248 592 G HA3 0.069 4.029 3.960 -0.000 0.000 0.248 592 G C 1.036 176.017 174.900 0.134 0.000 1.238 592 G CA 0.687 45.902 45.100 0.191 0.000 0.926 592 G HN 1.274 nan 8.290 nan 0.000 0.574 593 G N -1.573 107.269 108.800 0.070 0.000 3.206 593 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 593 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 593 G C 0.748 175.670 174.900 0.037 0.000 1.350 593 G CA 1.420 46.547 45.100 0.044 0.000 0.836 593 G HN 1.756 nan 8.290 nan 0.000 0.548 594 Q N 1.303 121.138 119.800 0.059 0.000 2.380 594 Q HA 0.185 4.525 4.340 -0.000 0.000 0.338 594 Q C 0.472 176.498 176.000 0.043 0.000 1.193 594 Q CA 0.940 56.777 55.803 0.057 0.000 1.023 594 Q CB 0.254 29.040 28.738 0.079 0.000 1.252 594 Q HN 0.679 nan 8.270 nan 0.000 0.422 595 Q N 1.610 121.439 119.800 0.047 0.000 2.241 595 Q HA 0.479 4.819 4.340 -0.000 0.000 0.254 595 Q C -1.306 174.726 176.000 0.053 0.000 0.917 595 Q CA -0.333 55.499 55.803 0.048 0.000 0.919 595 Q CB 1.139 29.916 28.738 0.065 0.000 1.237 595 Q HN 0.616 nan 8.270 nan 0.000 0.434 596 M N 5.347 124.965 119.600 0.028 0.000 2.259 596 M HA 0.469 4.949 4.480 -0.000 0.000 0.304 596 M C -1.780 174.497 176.300 -0.039 0.000 1.019 596 M CA -0.525 54.781 55.300 0.010 0.000 0.922 596 M CB 1.212 33.799 32.600 -0.022 0.000 1.600 596 M HN 0.614 nan 8.290 nan 0.000 0.433 597 I N 5.893 126.433 120.570 -0.049 0.000 2.354 597 I HA 0.262 4.432 4.170 -0.000 0.000 0.286 597 I C -1.140 174.886 176.117 -0.151 0.000 1.007 597 I CA -0.883 60.316 61.300 -0.168 0.000 1.167 597 I CB 1.266 39.171 38.000 -0.158 0.000 1.320 597 I HN 0.543 nan 8.210 nan 0.000 0.458 598 L N 6.420 127.512 121.223 -0.218 0.000 2.290 598 L HA 0.306 4.646 4.340 -0.000 0.000 0.284 598 L C 0.314 177.160 176.870 -0.041 0.000 1.078 598 L CA 0.326 55.100 54.840 -0.111 0.000 0.815 598 L CB 1.084 43.032 42.059 -0.186 0.000 1.162 598 L HN 0.487 nan 8.230 nan 0.000 0.435 599 T N 3.157 117.778 114.554 0.110 0.000 2.801 599 T HA 0.749 5.099 4.350 -0.000 0.000 0.306 599 T C 0.477 175.339 174.700 0.269 0.000 1.020 599 T CA -0.364 61.838 62.100 0.169 0.000 0.948 599 T CB 1.111 70.022 68.868 0.073 0.000 0.962 599 T HN 0.812 nan 8.240 nan 0.000 0.465 600 G N 2.428 111.476 108.800 0.413 0.000 3.000 600 G HA2 0.635 4.595 3.960 -0.000 0.000 0.170 600 G HA3 0.635 4.595 3.960 -0.000 0.000 0.170 600 G C -1.569 173.054 174.900 -0.461 0.000 1.160 600 G CA -0.646 44.419 45.100 -0.058 0.000 0.945 600 G HN 0.533 nan 8.290 nan 0.000 0.593 601 Q N -1.114 118.138 119.800 -0.913 0.000 2.605 601 Q HA 0.425 4.765 4.340 -0.000 0.000 0.296 601 Q C -0.412 175.125 176.000 -0.771 0.000 1.056 601 Q CA -0.883 54.537 55.803 -0.638 0.000 0.778 601 Q CB 1.894 30.441 28.738 -0.318 0.000 1.497 601 Q HN 0.461 nan 8.270 nan 0.000 0.443 602 N N -1.108 117.382 118.700 -0.350 0.000 2.758 602 N HA -0.198 4.542 4.740 -0.000 0.000 0.245 602 N C -1.084 174.387 175.510 -0.066 0.000 1.059 602 N CA 0.972 53.910 53.050 -0.186 0.000 0.900 602 N CB -1.143 37.250 38.487 -0.158 0.000 1.145 602 N HN 0.337 nan 8.380 nan 0.000 0.590 603 F N 1.425 121.378 119.950 0.005 0.000 2.518 603 F HA 0.139 4.666 4.527 -0.000 0.000 0.375 603 F C 1.723 177.533 175.800 0.016 0.000 1.097 603 F CA -0.457 57.549 58.000 0.010 0.000 1.108 603 F CB -0.507 38.495 39.000 0.004 0.000 1.078 603 F HN 0.001 nan 8.300 nan 0.000 0.564 604 T N -1.421 113.256 114.554 0.204 0.000 2.948 604 T HA 0.301 4.651 4.350 -0.000 0.000 0.285 604 T C 1.213 175.971 174.700 0.097 0.000 1.019 604 T CA -0.676 61.493 62.100 0.116 0.000 1.013 604 T CB 1.445 70.355 68.868 0.070 0.000 1.117 604 T HN 0.317 nan 8.240 nan 0.000 0.533 605 S N 0.401 116.143 115.700 0.069 0.000 2.442 605 S HA -0.056 4.414 4.470 -0.000 0.000 0.236 605 S C 1.400 176.026 174.600 0.043 0.000 1.007 605 S CA 0.733 58.966 58.200 0.054 0.000 0.965 605 S CB -0.279 62.945 63.200 0.041 0.000 0.773 605 S HN 0.727 nan 8.310 nan 0.000 0.504 606 E N 1.360 121.586 120.200 0.044 0.000 2.465 606 E HA 0.232 4.582 4.350 -0.000 0.000 0.191 606 E C 0.058 176.686 176.600 0.046 0.000 1.053 606 E CA -0.031 56.391 56.400 0.036 0.000 0.869 606 E CB 0.174 29.890 29.700 0.028 0.000 0.977 606 E HN 0.241 nan 8.360 nan 0.000 0.483 607 S N 1.267 117.004 115.700 0.061 0.000 2.585 607 S HA 0.234 4.704 4.470 -0.000 0.000 0.273 607 S C 0.325 174.952 174.600 0.044 0.000 1.339 607 S CA 0.089 58.333 58.200 0.073 0.000 1.028 607 S CB 1.044 64.308 63.200 0.106 0.000 0.906 607 S HN 0.038 nan 8.310 nan 0.000 0.528 608 K N 0.905 121.338 120.400 0.055 0.000 2.435 608 K HA 0.680 5.000 4.320 -0.000 0.000 0.251 608 K C -1.611 175.006 176.600 0.029 0.000 0.954 608 K CA -0.819 55.488 56.287 0.033 0.000 0.820 608 K CB 2.057 34.584 32.500 0.045 0.000 1.292 608 K HN 0.299 nan 8.250 nan 0.000 0.436 609 V N 2.028 121.931 119.914 -0.018 0.000 2.483 609 V HA 0.398 4.518 4.120 -0.000 0.000 0.297 609 V C -0.850 175.176 176.094 -0.112 0.000 1.027 609 V CA -0.880 61.386 62.300 -0.058 0.000 0.855 609 V CB 1.718 33.496 31.823 -0.073 0.000 0.995 609 V HN 0.459 nan 8.190 nan 0.000 0.424 610 V N 4.989 124.708 119.914 -0.325 0.000 2.656 610 V HA 0.577 4.697 4.120 -0.000 0.000 0.307 610 V C -0.802 174.999 176.094 -0.487 0.000 1.051 610 V CA -0.583 61.479 62.300 -0.397 0.000 0.893 610 V CB 2.027 33.519 31.823 -0.552 0.000 0.999 610 V HN 0.645 nan 8.190 nan 0.000 0.426 611 F N 2.417 122.078 119.950 -0.481 0.000 2.397 611 F HA 0.773 5.300 4.527 -0.000 0.000 0.331 611 F C 0.695 176.186 175.800 -0.515 0.000 1.090 611 F CA -0.304 57.459 58.000 -0.395 0.000 1.065 611 F CB 2.128 40.903 39.000 -0.375 0.000 1.184 611 F HN 0.596 nan 8.300 nan 0.000 0.499 612 T N -0.813 113.703 114.554 -0.063 0.000 2.894 612 T HA 0.571 4.921 4.350 -0.000 0.000 0.309 612 T C -1.328 173.563 174.700 0.318 0.000 1.208 612 T CA -0.974 61.142 62.100 0.026 0.000 1.016 612 T CB 2.191 71.078 68.868 0.032 0.000 1.192 612 T HN 0.684 nan 8.240 nan 0.000 0.491 613 E N 0.667 121.114 120.200 0.412 0.000 2.272 613 E HA 0.580 4.930 4.350 -0.000 0.000 0.269 613 E C -1.400 175.372 176.600 0.287 0.000 0.877 613 E CA -0.859 55.798 56.400 0.428 0.000 0.755 613 E CB 1.606 31.660 29.700 0.590 0.000 1.192 613 E HN 0.648 nan 8.360 nan 0.000 0.422 614 K N 1.372 121.904 120.400 0.220 0.000 2.443 614 K HA 0.369 4.689 4.320 -0.000 0.000 0.251 614 K C -0.678 176.005 176.600 0.138 0.000 0.972 614 K CA -0.932 55.451 56.287 0.160 0.000 0.833 614 K CB 2.018 34.595 32.500 0.128 0.000 1.317 614 K HN 0.683 nan 8.250 nan 0.000 0.441 615 T N -1.780 112.839 114.554 0.109 0.000 2.882 615 T HA 0.048 4.398 4.350 -0.000 0.000 0.287 615 T C 1.182 175.928 174.700 0.077 0.000 1.014 615 T CA -0.392 61.761 62.100 0.089 0.000 1.049 615 T CB 0.971 69.882 68.868 0.072 0.000 1.001 615 T HN 0.529 nan 8.240 nan 0.000 0.525 616 T N 0.887 115.480 114.554 0.067 0.000 2.792 616 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 616 T C 1.478 176.208 174.700 0.050 0.000 1.059 616 T CA 1.816 63.950 62.100 0.056 0.000 1.136 616 T CB -0.480 68.415 68.868 0.046 0.000 0.846 616 T HN 0.822 nan 8.240 nan 0.000 0.489 617 D N 0.358 120.787 120.400 0.048 0.000 2.113 617 D HA 0.003 4.643 4.640 -0.000 0.000 0.206 617 D C 1.841 178.167 176.300 0.044 0.000 0.979 617 D CA 1.638 55.663 54.000 0.041 0.000 0.862 617 D CB -0.033 40.790 40.800 0.037 0.000 1.013 617 D HN 0.516 nan 8.370 nan 0.000 0.455 618 G N -0.190 108.642 108.800 0.052 0.000 4.362 618 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.220 618 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.220 618 G C -0.415 174.521 174.900 0.060 0.000 0.795 618 G CA -0.414 44.719 45.100 0.055 0.000 0.920 618 G HN 0.134 nan 8.290 nan 0.000 0.715 619 Q N 1.708 121.543 119.800 0.060 0.000 2.301 619 Q HA 0.124 4.464 4.340 -0.000 0.000 0.262 619 Q C 0.372 176.422 176.000 0.083 0.000 1.168 619 Q CA 0.175 56.015 55.803 0.062 0.000 0.908 619 Q CB 0.805 29.576 28.738 0.054 0.000 1.348 619 Q HN 0.718 nan 8.270 nan 0.000 0.441 620 Q N 4.019 123.871 119.800 0.086 0.000 2.262 620 Q HA 0.007 4.347 4.340 -0.000 0.000 0.272 620 Q C 0.784 176.856 176.000 0.120 0.000 1.076 620 Q CA 0.021 55.891 55.803 0.112 0.000 0.905 620 Q CB 0.464 29.261 28.738 0.098 0.000 1.182 620 Q HN 0.672 nan 8.270 nan 0.000 0.390 621 I N 2.078 122.745 120.570 0.163 0.000 4.070 621 I HA 0.302 4.472 4.170 -0.000 0.000 0.328 621 I C -0.470 175.800 176.117 0.254 0.000 1.298 621 I CA 0.132 61.530 61.300 0.163 0.000 1.173 621 I CB -0.452 37.629 38.000 0.134 0.000 1.051 621 I HN 0.567 nan 8.210 nan 0.000 0.409 622 W N 2.915 124.248 121.300 0.055 0.000 2.915 622 W HA 0.654 5.314 4.660 -0.000 0.000 0.337 622 W C -1.284 175.280 176.519 0.075 0.000 1.102 622 W CA -0.975 56.396 57.345 0.045 0.000 1.224 622 W CB 1.293 30.785 29.460 0.053 0.000 1.416 622 W HN 0.176 nan 8.180 nan 0.000 0.503 623 E N 6.407 126.325 120.200 -0.471 0.000 2.343 623 E HA 0.480 4.830 4.350 -0.000 0.000 0.288 623 E C -2.036 174.198 176.600 -0.611 0.000 0.907 623 E CA -0.618 55.476 56.400 -0.510 0.000 0.792 623 E CB 1.379 30.975 29.700 -0.173 0.000 1.275 623 E HN 0.618 nan 8.360 nan 0.000 0.402 624 M N 3.821 123.007 119.600 -0.689 0.000 2.322 624 M HA 0.283 4.763 4.480 -0.000 0.000 0.285 624 M C -1.788 174.356 176.300 -0.259 0.000 1.119 624 M CA -0.490 54.562 55.300 -0.413 0.000 0.953 624 M CB 2.128 34.500 32.600 -0.380 0.000 1.701 624 M HN 0.562 nan 8.290 nan 0.000 0.479 625 E N 3.435 123.546 120.200 -0.147 0.000 2.223 625 E HA 0.566 4.916 4.350 -0.000 0.000 0.282 625 E C -1.100 175.459 176.600 -0.069 0.000 1.046 625 E CA -0.275 56.070 56.400 -0.092 0.000 0.857 625 E CB 1.096 30.759 29.700 -0.063 0.000 1.055 625 E HN 0.699 nan 8.360 nan 0.000 0.409 626 A N 4.138 126.934 122.820 -0.040 0.000 2.289 626 A HA 0.273 4.593 4.320 -0.000 0.000 0.298 626 A C 0.209 177.768 177.584 -0.041 0.000 1.208 626 A CA -0.545 51.453 52.037 -0.064 0.000 0.845 626 A CB 0.493 19.451 19.000 -0.071 0.000 1.125 626 A HN 0.753 nan 8.150 nan 0.000 0.517 627 T N 1.219 115.748 114.554 -0.041 0.000 2.902 627 T HA 0.312 4.662 4.350 -0.000 0.000 0.301 627 T C 0.811 175.499 174.700 -0.020 0.000 1.012 627 T CA -0.040 62.044 62.100 -0.026 0.000 1.151 627 T CB 0.648 69.503 68.868 -0.021 0.000 0.946 627 T HN 0.823 nan 8.240 nan 0.000 0.542 628 V N 1.852 121.759 119.914 -0.011 0.000 4.519 628 V HA 0.317 4.437 4.120 -0.000 0.000 0.264 628 V C 0.157 176.267 176.094 0.027 0.000 0.975 628 V CA 0.191 62.493 62.300 0.004 0.000 0.704 628 V CB 0.985 32.810 31.823 0.003 0.000 1.119 628 V HN 1.165 nan 8.190 nan 0.000 0.345 629 D N -2.606 117.825 120.400 0.052 0.000 2.732 629 D HA 0.344 4.984 4.640 -0.000 0.000 0.229 629 D C 0.697 176.991 176.300 -0.010 0.000 1.152 629 D CA -0.163 53.849 54.000 0.019 0.000 0.854 629 D CB 1.824 42.632 40.800 0.014 0.000 1.590 629 D HN 0.557 nan 8.370 nan 0.000 0.468 630 K N 0.920 121.296 120.400 -0.041 0.000 2.173 630 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 630 K C 0.020 176.590 176.600 -0.049 0.000 1.046 630 K CA 0.974 57.235 56.287 -0.043 0.000 0.929 630 K CB -0.137 32.331 32.500 -0.054 0.000 0.720 630 K HN 0.363 nan 8.250 nan 0.000 0.453 631 D N 1.953 122.299 120.400 -0.090 0.000 2.371 631 D HA -0.020 4.620 4.640 -0.000 0.000 0.242 631 D C 0.636 176.932 176.300 -0.007 0.000 1.218 631 D CA -0.018 53.931 54.000 -0.085 0.000 0.945 631 D CB 0.921 41.597 40.800 -0.206 0.000 1.137 631 D HN 0.303 nan 8.370 nan 0.000 0.464 632 K N -0.071 120.339 120.400 0.017 0.000 2.611 632 K HA 0.005 4.325 4.320 -0.000 0.000 0.193 632 K C 0.711 177.380 176.600 0.115 0.000 1.026 632 K CA -0.123 56.197 56.287 0.055 0.000 1.063 632 K CB 0.026 32.554 32.500 0.048 0.000 0.839 632 K HN 0.234 nan 8.250 nan 0.000 0.505 633 S N -0.070 115.730 115.700 0.167 0.000 4.110 633 S HA -0.263 4.207 4.470 -0.000 0.000 0.573 633 S C -0.013 174.781 174.600 0.323 0.000 1.936 633 S CA 1.514 59.955 58.200 0.402 0.000 4.227 633 S CB -0.647 62.730 63.200 0.296 0.000 0.327 633 S HN 0.677 nan 8.310 nan 0.000 0.532 634 Q N -0.048 119.887 119.800 0.226 0.000 2.633 634 Q HA 0.374 4.714 4.340 -0.000 0.000 0.289 634 Q C -2.662 173.437 176.000 0.165 0.000 0.940 634 Q CA -1.231 54.675 55.803 0.171 0.000 0.785 634 Q CB 1.181 30.012 28.738 0.155 0.000 1.467 634 Q HN 0.267 nan 8.270 nan 0.000 0.401 635 P HA 0.016 nan 4.420 nan 0.000 0.237 635 P C 0.031 177.398 177.300 0.112 0.000 1.178 635 P CA 1.013 64.179 63.100 0.110 0.000 0.766 635 P CB 0.120 31.859 31.700 0.065 0.000 0.876 636 N N -2.725 116.071 118.700 0.160 0.000 2.471 636 N HA 0.265 5.005 4.740 -0.000 0.000 0.270 636 N C -0.435 175.273 175.510 0.330 0.000 1.490 636 N CA -0.311 52.836 53.050 0.162 0.000 0.850 636 N CB 0.213 38.718 38.487 0.030 0.000 1.411 636 N HN -0.064 nan 8.380 nan 0.000 0.488 637 M N 1.678 121.486 119.600 0.347 0.000 2.307 637 M HA 0.371 4.851 4.480 -0.000 0.000 0.279 637 M C -2.355 173.777 176.300 -0.281 0.000 1.080 637 M CA -0.392 54.915 55.300 0.012 0.000 0.964 637 M CB 2.011 34.553 32.600 -0.096 0.000 1.825 637 M HN 0.075 nan 8.290 nan 0.000 0.489 638 L N 4.226 125.108 121.223 -0.568 0.000 2.342 638 L HA 0.641 4.981 4.340 -0.000 0.000 0.271 638 L C -1.435 175.063 176.870 -0.619 0.000 1.008 638 L CA -0.652 53.860 54.840 -0.546 0.000 0.818 638 L CB 2.107 43.778 42.059 -0.646 0.000 1.296 638 L HN 0.647 nan 8.230 nan 0.000 0.427 639 F N 2.204 122.084 119.950 -0.118 0.000 2.307 639 F HA 0.388 4.915 4.527 -0.000 0.000 0.369 639 F C 0.055 175.798 175.800 -0.094 0.000 1.076 639 F CA -0.735 57.215 58.000 -0.083 0.000 1.149 639 F CB 1.050 40.020 39.000 -0.050 0.000 1.410 639 F HN -0.035 nan 8.300 nan 0.000 0.481 640 V N 2.028 121.934 119.914 -0.013 0.000 2.481 640 V HA 0.217 4.337 4.120 -0.000 0.000 0.286 640 V C 0.149 176.221 176.094 -0.037 0.000 1.042 640 V CA -0.922 61.347 62.300 -0.050 0.000 0.928 640 V CB 1.735 33.472 31.823 -0.142 0.000 0.986 640 V HN 0.656 nan 8.190 nan 0.000 0.462 641 E N 4.789 124.964 120.200 -0.042 0.000 2.014 641 E HA 0.319 4.669 4.350 -0.000 0.000 0.275 641 E C -0.241 176.287 176.600 -0.119 0.000 0.997 641 E CA -0.591 55.779 56.400 -0.049 0.000 0.804 641 E CB 0.492 30.173 29.700 -0.031 0.000 1.090 641 E HN 0.630 nan 8.360 nan 0.000 0.401 642 I N 7.295 127.772 120.570 -0.154 0.000 3.089 642 I HA -0.118 4.052 4.170 -0.000 0.000 0.321 642 I C -1.568 174.379 176.117 -0.284 0.000 1.222 642 I CA -0.582 60.520 61.300 -0.329 0.000 1.452 642 I CB -0.120 37.760 38.000 -0.201 0.000 1.321 642 I HN 0.460 nan 8.210 nan 0.000 0.539 643 P HA 0.089 nan 4.420 nan 0.000 0.274 643 P C -0.489 176.821 177.300 0.016 0.000 1.256 643 P CA -0.407 62.566 63.100 -0.211 0.000 0.795 643 P CB 0.808 32.319 31.700 -0.314 0.000 1.038 644 E N -0.108 120.137 120.200 0.075 0.000 2.369 644 E HA 0.104 4.454 4.350 -0.000 0.000 0.255 644 E C -1.013 175.618 176.600 0.050 0.000 1.172 644 E CA -0.471 55.973 56.400 0.073 0.000 0.932 644 E CB 0.345 30.077 29.700 0.054 0.000 1.040 644 E HN 0.345 nan 8.360 nan 0.000 0.454 645 Y N 0.773 120.853 120.300 -0.366 0.000 2.488 645 Y HA 0.232 4.782 4.550 -0.000 0.000 0.325 645 Y C 1.029 176.604 175.900 -0.541 0.000 1.204 645 Y CA -0.686 56.965 58.100 -0.748 0.000 1.229 645 Y CB 1.049 38.835 38.460 -1.123 0.000 1.274 645 Y HN 0.517 nan 8.280 nan 0.000 0.493 646 R N 0.858 120.364 120.500 -1.657 0.000 2.299 646 R HA 0.121 4.461 4.340 -0.000 0.000 0.197 646 R C -0.619 175.295 176.300 -0.644 0.000 0.971 646 R CA 0.807 56.304 56.100 -1.004 0.000 1.030 646 R CB -0.143 29.491 30.300 -1.109 0.000 0.932 646 R HN 0.446 nan 8.270 nan 0.000 0.477 647 N N 0.809 119.177 118.700 -0.553 0.000 2.701 647 N HA 0.036 4.776 4.740 -0.000 0.000 0.258 647 N C -0.175 175.351 175.510 0.027 0.000 1.262 647 N CA -0.497 52.466 53.050 -0.145 0.000 0.780 647 N CB 1.478 39.905 38.487 -0.101 0.000 1.380 647 N HN -0.039 nan 8.380 nan 0.000 0.548 648 K N 1.601 121.998 120.400 -0.004 0.000 2.209 648 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 648 K C -0.371 176.135 176.600 -0.158 0.000 1.048 648 K CA 1.320 57.529 56.287 -0.129 0.000 0.940 648 K CB -0.141 32.239 32.500 -0.200 0.000 0.729 648 K HN 0.648 nan 8.250 nan 0.000 0.451 649 H N 1.385 120.409 119.070 -0.076 0.000 3.001 649 H HA 0.172 4.728 4.556 -0.000 0.000 0.248 649 H C -0.100 175.204 175.328 -0.040 0.000 1.663 649 H CA -0.018 55.997 56.048 -0.054 0.000 1.258 649 H CB -0.841 28.896 29.762 -0.041 0.000 1.547 649 H HN 0.228 nan 8.280 nan 0.000 0.557 650 I N -2.585 117.988 120.570 0.005 0.000 2.460 650 I HA 0.470 4.640 4.170 -0.000 0.000 0.298 650 I C 0.451 176.558 176.117 -0.017 0.000 0.989 650 I CA -1.087 60.217 61.300 0.006 0.000 1.173 650 I CB 1.942 39.935 38.000 -0.012 0.000 1.338 650 I HN -0.073 nan 8.210 nan 0.000 0.456 651 R N 3.181 123.679 120.500 -0.004 0.000 2.507 651 R HA 0.386 4.726 4.340 -0.000 0.000 0.298 651 R C -0.766 175.525 176.300 -0.015 0.000 0.999 651 R CA -0.118 55.975 56.100 -0.011 0.000 1.082 651 R CB 0.201 30.499 30.300 -0.002 0.000 1.246 651 R HN 0.790 nan 8.270 nan 0.000 0.553 652 T N 1.808 116.354 114.554 -0.014 0.000 3.159 652 T HA 0.225 4.575 4.350 -0.000 0.000 0.343 652 T C -2.892 171.804 174.700 -0.007 0.000 1.364 652 T CA -0.947 61.144 62.100 -0.015 0.000 1.102 652 T CB 2.976 71.840 68.868 -0.006 0.000 1.263 652 T HN -0.061 nan 8.240 nan 0.000 0.477 653 P HA 0.194 nan 4.420 nan 0.000 0.267 653 P C -0.967 176.357 177.300 0.040 0.000 1.195 653 P CA -0.176 62.954 63.100 0.050 0.000 0.773 653 P CB 0.552 32.294 31.700 0.071 0.000 0.837 654 V N 2.920 122.861 119.914 0.046 0.000 2.531 654 V HA 0.243 4.363 4.120 -0.000 0.000 0.301 654 V C 0.464 176.634 176.094 0.127 0.000 1.034 654 V CA -0.751 61.576 62.300 0.045 0.000 0.865 654 V CB 1.639 33.412 31.823 -0.083 0.000 0.995 654 V HN 0.430 nan 8.190 nan 0.000 0.424 655 K N 3.683 124.169 120.400 0.143 0.000 2.276 655 K HA 0.662 4.982 4.320 -0.000 0.000 0.283 655 K C -0.277 176.491 176.600 0.280 0.000 1.044 655 K CA -0.262 56.136 56.287 0.186 0.000 0.944 655 K CB 1.586 34.170 32.500 0.140 0.000 1.012 655 K HN 0.626 nan 8.250 nan 0.000 0.472 656 V N -0.652 119.480 119.914 0.363 0.000 3.105 656 V HA 0.567 4.687 4.120 -0.000 0.000 0.311 656 V C -1.124 175.187 176.094 0.361 0.000 1.287 656 V CA -1.105 61.466 62.300 0.452 0.000 1.066 656 V CB 2.135 34.389 31.823 0.717 0.000 1.105 656 V HN 0.792 nan 8.190 nan 0.000 0.462 657 N N -0.243 118.625 118.700 0.279 0.000 2.455 657 N HA 0.901 5.641 4.740 -0.000 0.000 0.278 657 N C -1.517 173.919 175.510 -0.125 0.000 1.291 657 N CA -0.369 52.705 53.050 0.040 0.000 0.780 657 N CB 2.411 40.888 38.487 -0.017 0.000 1.520 657 N HN 0.994 nan 8.380 nan 0.000 0.486 658 F N -0.803 118.876 119.950 -0.453 0.000 2.628 658 F HA 0.698 5.225 4.527 -0.000 0.000 0.309 658 F C -1.847 173.694 175.800 -0.431 0.000 1.108 658 F CA -1.186 56.326 58.000 -0.813 0.000 0.971 658 F CB 0.701 38.624 39.000 -1.795 0.000 1.279 658 F HN 0.499 nan 8.300 nan 0.000 0.441 659 Y N 0.969 121.184 120.300 -0.142 0.000 2.605 659 Y HA 0.881 5.431 4.550 -0.000 0.000 0.343 659 Y C -1.817 174.090 175.900 0.012 0.000 1.036 659 Y CA -2.474 55.553 58.100 -0.121 0.000 1.065 659 Y CB 1.062 39.445 38.460 -0.129 0.000 1.288 659 Y HN 0.556 nan 8.280 nan 0.000 0.481 660 V N 3.650 123.767 119.914 0.338 0.000 2.435 660 V HA 0.511 4.631 4.120 -0.000 0.000 0.290 660 V C -0.449 175.808 176.094 0.272 0.000 1.030 660 V CA -0.767 61.695 62.300 0.269 0.000 0.881 660 V CB 1.363 33.350 31.823 0.274 0.000 0.983 660 V HN 0.850 nan 8.190 nan 0.000 0.445 661 I N 3.653 124.364 120.570 0.235 0.000 2.582 661 I HA 0.550 4.720 4.170 -0.000 0.000 0.292 661 I C -0.820 175.360 176.117 0.104 0.000 1.066 661 I CA -0.532 60.859 61.300 0.152 0.000 1.053 661 I CB 2.289 40.402 38.000 0.189 0.000 1.241 661 I HN 0.572 nan 8.210 nan 0.000 0.421 662 N N 6.068 124.807 118.700 0.065 0.000 3.012 662 N HA 0.436 5.175 4.740 -0.000 0.000 0.270 662 N C 0.230 175.756 175.510 0.027 0.000 1.469 662 N CA 0.484 53.564 53.050 0.051 0.000 0.928 662 N CB 1.353 39.867 38.487 0.046 0.000 1.219 662 N HN 1.032 nan 8.380 nan 0.000 0.492 663 G N 1.283 110.100 108.800 0.029 0.000 3.185 663 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.242 663 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.242 663 G C 0.362 175.268 174.900 0.010 0.000 1.754 663 G CA 0.377 45.486 45.100 0.015 0.000 1.225 663 G HN 0.439 nan 8.290 nan 0.000 0.539 664 K N -0.622 119.776 120.400 -0.004 0.000 2.572 664 K HA 0.301 4.621 4.320 -0.000 0.000 0.234 664 K C 0.643 177.222 176.600 -0.035 0.000 1.374 664 K CA -0.394 55.885 56.287 -0.015 0.000 0.771 664 K CB 0.336 32.828 32.500 -0.013 0.000 1.738 664 K HN 0.141 nan 8.250 nan 0.000 0.388 665 R N 2.439 122.918 120.500 -0.035 0.000 4.860 665 R HA 0.106 4.446 4.340 -0.000 0.000 0.191 665 R C -0.629 175.642 176.300 -0.048 0.000 1.936 665 R CA 0.334 56.406 56.100 -0.047 0.000 1.609 665 R CB 0.102 30.380 30.300 -0.038 0.000 1.392 665 R HN 0.157 nan 8.270 nan 0.000 0.844 666 K N 1.116 121.483 120.400 -0.055 0.000 3.394 666 K HA 0.216 4.536 4.320 -0.000 0.000 0.166 666 K C -0.254 176.313 176.600 -0.056 0.000 1.063 666 K CA -0.223 56.038 56.287 -0.044 0.000 0.764 666 K CB 1.269 33.760 32.500 -0.015 0.000 0.870 666 K HN 0.119 nan 8.250 nan 0.000 0.556 667 R N 0.853 121.281 120.500 -0.121 0.000 2.407 667 R HA 0.333 4.673 4.340 -0.000 0.000 0.303 667 R C 0.531 176.753 176.300 -0.130 0.000 0.981 667 R CA -0.286 55.698 56.100 -0.194 0.000 0.905 667 R CB 1.357 31.388 30.300 -0.447 0.000 1.099 667 R HN 0.265 nan 8.270 nan 0.000 0.459 668 S N 1.916 117.580 115.700 -0.059 0.000 2.632 668 S HA 0.136 4.606 4.470 -0.000 0.000 0.267 668 S C 0.204 174.759 174.600 -0.076 0.000 1.276 668 S CA -0.915 57.265 58.200 -0.032 0.000 0.998 668 S CB 1.050 64.278 63.200 0.046 0.000 0.953 668 S HN 0.506 nan 8.310 nan 0.000 0.547 669 Q N 1.787 121.537 119.800 -0.084 0.000 2.428 669 Q HA 0.160 4.500 4.340 -0.000 0.000 0.276 669 Q C -2.056 173.852 176.000 -0.153 0.000 1.059 669 Q CA -1.191 54.544 55.803 -0.113 0.000 0.923 669 Q CB 0.061 28.735 28.738 -0.106 0.000 1.283 669 Q HN 0.528 nan 8.270 nan 0.000 0.447 670 P HA -0.040 nan 4.420 nan 0.000 0.271 670 P C -1.081 175.922 177.300 -0.496 0.000 1.220 670 P CA 0.094 63.044 63.100 -0.249 0.000 0.768 670 P CB 0.781 32.378 31.700 -0.171 0.000 0.848 671 Q N 2.472 121.828 119.800 -0.739 0.000 2.257 671 Q HA 0.271 4.611 4.340 -0.000 0.000 0.255 671 Q C 0.444 175.997 176.000 -0.744 0.000 0.920 671 Q CA -0.442 54.800 55.803 -0.935 0.000 0.927 671 Q CB 0.644 28.423 28.738 -1.598 0.000 1.229 671 Q HN 0.528 nan 8.270 nan 0.000 0.433 672 H N 2.034 120.986 119.070 -0.196 0.000 2.732 672 H HA 0.341 4.897 4.556 -0.000 0.000 0.351 672 H C -0.662 174.785 175.328 0.198 0.000 1.090 672 H CA 0.290 56.339 56.048 0.002 0.000 1.431 672 H CB 0.582 30.348 29.762 0.007 0.000 1.447 672 H HN 0.509 nan 8.280 nan 0.000 0.582 673 F N 0.906 120.977 119.950 0.203 0.000 2.654 673 F HA 0.214 4.741 4.527 -0.000 0.000 0.314 673 F C -0.876 174.968 175.800 0.074 0.000 1.116 673 F CA -0.551 57.553 58.000 0.173 0.000 1.017 673 F CB 1.732 40.921 39.000 0.316 0.000 1.285 673 F HN 0.560 nan 8.300 nan 0.000 0.448 674 T N 1.382 115.775 114.554 -0.269 0.000 2.912 674 T HA 0.617 4.967 4.350 -0.000 0.000 0.288 674 T C -1.668 172.885 174.700 -0.245 0.000 1.030 674 T CA -0.526 61.512 62.100 -0.103 0.000 1.020 674 T CB 1.685 70.531 68.868 -0.036 0.000 1.056 674 T HN 0.437 nan 8.240 nan 0.000 0.480 675 Y N 1.014 121.307 120.300 -0.011 0.000 2.328 675 Y HA 0.392 4.942 4.550 -0.000 0.000 0.336 675 Y C 0.759 176.643 175.900 -0.027 0.000 0.960 675 Y CA -0.790 57.251 58.100 -0.098 0.000 1.134 675 Y CB 1.183 39.468 38.460 -0.292 0.000 1.166 675 Y HN 0.763 nan 8.280 nan 0.000 0.464 676 H N 4.639 123.747 119.070 0.063 0.000 2.525 676 H HA 0.242 4.798 4.556 -0.000 0.000 0.339 676 H C -2.095 173.209 175.328 -0.039 0.000 1.109 676 H CA -2.260 53.785 56.048 -0.006 0.000 1.352 676 H CB 1.014 30.769 29.762 -0.012 0.000 1.461 676 H HN 0.402 nan 8.280 nan 0.000 0.533 677 P HA -0.083 nan 4.420 nan 0.000 0.272 677 P C 0.614 177.884 177.300 -0.050 0.000 1.223 677 P CA -0.089 62.989 63.100 -0.035 0.000 0.784 677 P CB 1.136 32.813 31.700 -0.038 0.000 0.923 678 V N 0.000 119.834 119.914 -0.133 0.000 2.409 678 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 678 V CA 0.000 62.219 62.300 -0.135 0.000 1.235 678 V CB 0.000 31.700 31.823 -0.205 0.000 1.184 678 V HN 0.000 nan 8.190 nan 0.000 0.556