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 3k9j_1_B DATA FIRST_RESID 440 DATA SEQUENCE VKKLDKWVPH ELTENQKNRR FEVSSSLILR NHNEPFLDRI VTCDEKWILY DATA SEQUENCE DNXXXXXXXX XXXXXXXXXX XXXXXPKKVM VTIWWSAAGL IHYSFLNPGE DATA SEQUENCE TITSEKYAQE IDEMNQKLQR LQLXXXXXKR PILLHDNARP HVAQPTLQKL DATA SEQUENCE NELGYEVLPH PPYSPDLLPT NYHVFKHLNN FLQGKRFHNQ QDAENAFQEF DATA SEQUENCE VESQSTDFYW TGINQLISRW QKCVDCNGSY FD 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 440 V HA 0.000 nan 4.120 nan 0.000 0.244 440 V C 0.000 175.826 176.094 -0.447 0.000 1.182 440 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 440 V CB 0.000 31.800 31.823 -0.039 0.000 1.184 441 K N 2.824 122.855 120.400 -0.616 0.000 2.235 441 K HA 0.598 4.920 4.320 0.004 0.000 0.266 441 K C -1.135 175.177 176.600 -0.480 0.000 0.980 441 K CA -0.632 55.122 56.287 -0.888 0.000 0.849 441 K CB 1.376 33.270 32.500 -1.010 0.000 1.098 441 K HN 0.645 nan 8.250 nan 0.000 0.445 442 K N 5.497 125.662 120.400 -0.391 0.000 2.578 442 K HA 0.214 4.537 4.320 0.004 0.000 0.250 442 K C -0.326 176.164 176.600 -0.183 0.000 0.955 442 K CA -0.470 55.643 56.287 -0.290 0.000 0.825 442 K CB 0.638 32.926 32.500 -0.353 0.000 1.151 442 K HN 0.700 nan 8.250 nan 0.000 0.432 443 L N 4.629 125.767 121.223 -0.142 0.000 3.678 443 L HA -0.346 3.997 4.340 0.004 0.000 0.425 443 L C -0.545 176.324 176.870 -0.002 0.000 1.240 443 L CA 0.750 55.564 54.840 -0.043 0.000 0.876 443 L CB -1.360 40.704 42.059 0.009 0.000 1.766 443 L HN 1.031 nan 8.230 nan 0.000 0.917 444 D N -2.590 117.768 120.400 -0.070 0.000 2.495 444 D HA -0.157 4.486 4.640 0.004 0.000 0.175 444 D C 0.664 176.980 176.300 0.028 0.000 1.040 444 D CA 1.935 55.920 54.000 -0.025 0.000 1.049 444 D CB -0.183 40.661 40.800 0.073 0.000 1.105 444 D HN 0.415 nan 8.370 nan 0.000 0.457 445 K N -0.211 120.209 120.400 0.033 0.000 2.087 445 K HA 0.332 4.654 4.320 0.004 0.000 0.255 445 K C 0.320 176.967 176.600 0.077 0.000 0.988 445 K CA -0.339 56.043 56.287 0.160 0.000 0.915 445 K CB 0.751 33.358 32.500 0.178 0.000 1.043 445 K HN 0.099 nan 8.250 nan 0.000 0.457 446 W N 1.406 122.773 121.300 0.111 0.000 2.365 446 W HA 0.365 5.029 4.660 0.006 0.000 0.316 446 W C -0.452 176.137 176.519 0.117 0.000 1.164 446 W CA -0.480 56.920 57.345 0.090 0.000 1.204 446 W CB 1.541 31.051 29.460 0.083 0.000 1.213 446 W HN 0.028 nan 8.180 nan 0.000 0.539 447 V N 4.941 124.942 119.914 0.146 0.000 2.971 447 V HA 0.261 4.384 4.120 0.004 0.000 0.309 447 V C -2.157 173.907 176.094 -0.050 0.000 1.130 447 V CA -2.212 60.109 62.300 0.035 0.000 0.964 447 V CB 2.709 34.562 31.823 0.050 0.000 1.029 447 V HN 0.294 nan 8.190 nan 0.000 0.427 448 P HA 0.010 nan 4.420 nan 0.000 0.264 448 P C 0.662 177.994 177.300 0.053 0.000 1.183 448 P CA 0.348 63.386 63.100 -0.104 0.000 0.763 448 P CB 0.269 31.860 31.700 -0.182 0.000 0.807 449 H N 3.327 122.396 119.070 -0.002 0.000 2.422 449 H HA -0.081 4.478 4.556 0.004 0.000 0.298 449 H C -0.025 175.322 175.328 0.032 0.000 1.098 449 H CA 1.480 57.538 56.048 0.018 0.000 1.315 449 H CB 0.571 30.342 29.762 0.015 0.000 1.382 449 H HN 0.468 nan 8.280 nan 0.000 0.523 450 E N 0.148 120.455 120.200 0.177 0.000 2.287 450 E HA 0.251 4.603 4.350 0.004 0.000 0.274 450 E C -0.991 175.626 176.600 0.028 0.000 0.896 450 E CA -0.514 55.948 56.400 0.103 0.000 0.788 450 E CB 1.541 31.342 29.700 0.168 0.000 1.244 450 E HN 0.182 nan 8.360 nan 0.000 0.408 451 L N 3.626 124.828 121.223 -0.035 0.000 2.455 451 L HA 0.128 4.471 4.340 0.004 0.000 0.272 451 L C 1.053 177.900 176.870 -0.039 0.000 1.174 451 L CA 0.108 54.901 54.840 -0.078 0.000 0.869 451 L CB 0.456 42.388 42.059 -0.211 0.000 1.130 451 L HN 0.649 nan 8.230 nan 0.000 0.474 452 T N -1.303 113.242 114.554 -0.015 0.000 2.802 452 T HA -0.017 4.336 4.350 0.004 0.000 0.305 452 T C 0.964 175.657 174.700 -0.012 0.000 1.053 452 T CA -0.536 61.562 62.100 -0.003 0.000 1.058 452 T CB 1.054 69.930 68.868 0.014 0.000 0.988 452 T HN 0.638 nan 8.240 nan 0.000 0.539 453 E N 0.668 120.861 120.200 -0.011 0.000 2.153 453 E HA -0.150 4.202 4.350 0.004 0.000 0.194 453 E C 1.970 178.561 176.600 -0.014 0.000 0.988 453 E CA 1.471 57.860 56.400 -0.019 0.000 0.811 453 E CB -0.339 29.349 29.700 -0.021 0.000 0.746 453 E HN 0.670 nan 8.360 nan 0.000 0.466 454 N N -0.200 118.499 118.700 -0.002 0.000 2.270 454 N HA -0.110 4.632 4.740 0.004 0.000 0.181 454 N C 1.670 177.191 175.510 0.018 0.000 1.016 454 N CA 0.893 53.947 53.050 0.006 0.000 0.870 454 N CB -0.020 38.474 38.487 0.013 0.000 0.979 454 N HN 0.348 nan 8.380 nan 0.000 0.431 455 Q N 0.893 120.709 119.800 0.027 0.000 2.167 455 Q HA -0.037 4.305 4.340 0.004 0.000 0.202 455 Q C 1.740 177.746 176.000 0.011 0.000 0.970 455 Q CA 1.067 56.895 55.803 0.042 0.000 0.855 455 Q CB 0.119 28.904 28.738 0.078 0.000 0.911 455 Q HN 0.287 nan 8.270 nan 0.000 0.438 456 K N 0.495 120.888 120.400 -0.012 0.000 2.062 456 K HA -0.078 4.245 4.320 0.004 0.000 0.205 456 K C 1.651 178.283 176.600 0.052 0.000 1.051 456 K CA 1.230 57.515 56.287 -0.003 0.000 0.941 456 K CB -0.108 32.378 32.500 -0.024 0.000 0.719 456 K HN 0.260 nan 8.250 nan 0.000 0.440 457 N N 0.416 119.129 118.700 0.023 0.000 2.166 457 N HA -0.140 4.602 4.740 0.004 0.000 0.186 457 N C 1.937 177.500 175.510 0.088 0.000 1.019 457 N CA 0.435 53.503 53.050 0.030 0.000 0.856 457 N CB 0.059 38.536 38.487 -0.017 0.000 0.993 457 N HN -0.001 nan 8.380 nan 0.000 0.426 458 R N 1.763 122.295 120.500 0.054 0.000 2.075 458 R HA 0.038 4.381 4.340 0.004 0.000 0.232 458 R C 1.988 178.316 176.300 0.046 0.000 1.126 458 R CA 1.277 57.401 56.100 0.040 0.000 0.963 458 R CB -0.374 29.933 30.300 0.013 0.000 0.858 458 R HN 0.271 nan 8.270 nan 0.000 0.435 459 R N -1.124 119.410 120.500 0.056 0.000 2.081 459 R HA -0.119 4.223 4.340 0.004 0.000 0.235 459 R C 2.278 178.635 176.300 0.096 0.000 1.131 459 R CA 1.643 57.779 56.100 0.060 0.000 0.960 459 R CB -0.537 29.804 30.300 0.070 0.000 0.856 459 R HN 0.180 nan 8.270 nan 0.000 0.436 460 F N 1.922 121.874 119.950 0.003 0.000 2.069 460 F HA -0.276 4.253 4.527 0.004 0.000 0.298 460 F C 2.532 178.321 175.800 -0.017 0.000 1.113 460 F CA 1.945 59.948 58.000 0.005 0.000 1.214 460 F CB -0.144 38.857 39.000 0.001 0.000 0.978 460 F HN 0.046 nan 8.300 nan 0.000 0.474 461 E N -0.113 120.255 120.200 0.279 0.000 2.033 461 E HA -0.229 4.124 4.350 0.004 0.000 0.199 461 E C 2.163 178.749 176.600 -0.023 0.000 1.011 461 E CA 2.171 58.659 56.400 0.148 0.000 0.815 461 E CB -0.333 29.429 29.700 0.104 0.000 0.755 461 E HN 0.313 nan 8.360 nan 0.000 0.451 462 V N 0.668 120.550 119.914 -0.052 0.000 2.295 462 V HA -0.250 3.873 4.120 0.004 0.000 0.246 462 V C 2.490 178.424 176.094 -0.265 0.000 1.049 462 V CA 1.911 64.130 62.300 -0.135 0.000 1.024 462 V CB -0.591 31.168 31.823 -0.106 0.000 0.648 462 V HN 0.253 nan 8.190 nan 0.000 0.447 463 S N -0.164 115.396 115.700 -0.234 0.000 2.353 463 S HA -0.262 4.211 4.470 0.004 0.000 0.222 463 S C 2.263 176.657 174.600 -0.342 0.000 1.035 463 S CA 1.954 59.970 58.200 -0.307 0.000 1.025 463 S CB -0.508 62.633 63.200 -0.098 0.000 0.902 463 S HN 0.613 nan 8.310 nan 0.000 0.440 464 S N 0.990 116.488 115.700 -0.335 0.000 2.359 464 S HA -0.116 4.357 4.470 0.004 0.000 0.224 464 S C 2.076 176.560 174.600 -0.193 0.000 1.035 464 S CA 1.748 59.779 58.200 -0.281 0.000 1.018 464 S CB -0.471 62.560 63.200 -0.281 0.000 0.876 464 S HN 0.458 nan 8.310 nan 0.000 0.448 465 S N 1.142 116.729 115.700 -0.189 0.000 2.383 465 S HA 0.107 4.580 4.470 0.004 0.000 0.227 465 S C 1.757 176.230 174.600 -0.212 0.000 1.026 465 S CA 1.073 59.182 58.200 -0.152 0.000 0.981 465 S CB -0.384 62.745 63.200 -0.119 0.000 0.818 465 S HN 0.459 nan 8.310 nan 0.000 0.472 466 L N 0.893 121.872 121.223 -0.407 0.000 2.056 466 L HA -0.080 4.262 4.340 0.004 0.000 0.207 466 L C 2.161 178.792 176.870 -0.399 0.000 1.078 466 L CA 1.076 55.562 54.840 -0.589 0.000 0.749 466 L CB -0.604 40.574 42.059 -1.468 0.000 0.901 466 L HN 0.292 nan 8.230 nan 0.000 0.433 467 I N -0.140 120.247 120.570 -0.305 0.000 2.127 467 I HA -0.352 3.820 4.170 0.004 0.000 0.241 467 I C 2.467 178.474 176.117 -0.184 0.000 1.075 467 I CA 1.592 62.820 61.300 -0.119 0.000 1.334 467 I CB -0.285 37.686 38.000 -0.047 0.000 1.040 467 I HN 0.216 nan 8.210 nan 0.000 0.405 468 L N 0.075 121.261 121.223 -0.062 0.000 2.056 468 L HA -0.205 4.138 4.340 0.004 0.000 0.207 468 L C 2.782 179.691 176.870 0.066 0.000 1.078 468 L CA 1.248 56.116 54.840 0.048 0.000 0.749 468 L CB -0.557 41.525 42.059 0.039 0.000 0.901 468 L HN 0.227 nan 8.230 nan 0.000 0.433 469 R N 0.430 120.959 120.500 0.048 0.000 2.081 469 R HA -0.212 4.130 4.340 0.004 0.000 0.235 469 R C 2.162 178.608 176.300 0.244 0.000 1.131 469 R CA 1.911 58.091 56.100 0.134 0.000 0.960 469 R CB -0.354 30.011 30.300 0.109 0.000 0.856 469 R HN 0.410 nan 8.270 nan 0.000 0.436 470 N N -0.564 118.255 118.700 0.198 0.000 2.244 470 N HA -0.176 4.567 4.740 0.004 0.000 0.183 470 N C 1.379 176.896 175.510 0.011 0.000 1.016 470 N CA 0.911 53.954 53.050 -0.011 0.000 0.866 470 N CB -0.021 38.285 38.487 -0.301 0.000 0.980 470 N HN 0.380 nan 8.380 nan 0.000 0.430 471 H N 1.097 120.204 119.070 0.062 0.000 2.321 471 H HA -0.013 4.546 4.556 0.004 0.000 0.300 471 H C 1.683 177.041 175.328 0.051 0.000 1.087 471 H CA 1.048 57.123 56.048 0.044 0.000 1.319 471 H CB -0.410 29.373 29.762 0.035 0.000 1.379 471 H HN 0.319 nan 8.280 nan 0.000 0.501 472 N N 0.990 119.805 118.700 0.192 0.000 2.106 472 N HA -0.100 4.643 4.740 0.004 0.000 0.188 472 N C -0.003 175.575 175.510 0.114 0.000 1.029 472 N CA 0.992 54.118 53.050 0.126 0.000 0.848 472 N CB 0.128 38.674 38.487 0.100 0.000 1.007 472 N HN 0.490 nan 8.380 nan 0.000 0.423 473 E N -0.154 120.132 120.200 0.144 0.000 2.908 473 E HA 0.278 4.631 4.350 0.004 0.000 0.291 473 E C -2.706 174.020 176.600 0.210 0.000 1.154 473 E CA -1.471 55.017 56.400 0.147 0.000 0.784 473 E CB 1.935 31.711 29.700 0.128 0.000 1.500 473 E HN 0.067 nan 8.360 nan 0.000 0.382 474 P HA -0.060 nan 4.420 nan 0.000 0.264 474 P C -0.349 177.038 177.300 0.145 0.000 1.183 474 P CA 0.351 63.491 63.100 0.066 0.000 0.763 474 P CB 0.161 31.887 31.700 0.044 0.000 0.807 475 F N 0.200 120.201 119.950 0.086 0.000 2.974 475 F HA 0.311 4.841 4.527 0.005 0.000 0.357 475 F C 0.941 176.803 175.800 0.104 0.000 1.114 475 F CA -0.268 57.779 58.000 0.078 0.000 1.099 475 F CB -0.731 38.304 39.000 0.059 0.000 1.205 475 F HN -0.039 nan 8.300 nan 0.000 0.535 476 L N 1.942 123.058 121.223 -0.178 0.000 2.079 476 L HA -0.200 4.142 4.340 0.004 0.000 0.210 476 L C 2.183 179.152 176.870 0.164 0.000 1.081 476 L CA 1.957 56.778 54.840 -0.032 0.000 0.752 476 L CB -0.693 41.316 42.059 -0.083 0.000 0.896 476 L HN 0.342 nan 8.230 nan 0.000 0.433 477 D N 0.173 120.685 120.400 0.187 0.000 2.350 477 D HA -0.195 4.448 4.640 0.004 0.000 0.216 477 D C 1.802 178.188 176.300 0.143 0.000 0.968 477 D CA 0.868 54.981 54.000 0.188 0.000 0.894 477 D CB -0.164 40.703 40.800 0.111 0.000 0.909 477 D HN 0.346 nan 8.370 nan 0.000 0.520 478 R N -0.274 120.323 120.500 0.161 0.000 2.312 478 R HA 0.337 4.680 4.340 0.004 0.000 0.205 478 R C 0.598 176.965 176.300 0.112 0.000 0.904 478 R CA -0.271 55.901 56.100 0.119 0.000 1.052 478 R CB 0.620 30.992 30.300 0.120 0.000 1.014 478 R HN 0.182 nan 8.270 nan 0.000 0.503 479 I N 1.802 122.460 120.570 0.146 0.000 2.496 479 I HA 0.040 4.212 4.170 0.004 0.000 0.285 479 I C -0.152 175.974 176.117 0.015 0.000 1.080 479 I CA -0.119 61.244 61.300 0.106 0.000 1.404 479 I CB 1.153 39.226 38.000 0.122 0.000 1.403 479 I HN -0.222 nan 8.210 nan 0.000 0.539 480 V N 5.434 125.356 119.914 0.014 0.000 2.513 480 V HA 0.534 4.657 4.120 0.004 0.000 0.299 480 V C 0.020 176.042 176.094 -0.120 0.000 1.035 480 V CA -0.357 61.932 62.300 -0.017 0.000 0.889 480 V CB 1.930 33.849 31.823 0.160 0.000 0.988 480 V HN 0.797 nan 8.190 nan 0.000 0.440 481 T N 2.904 117.240 114.554 -0.365 0.000 2.864 481 T HA 0.764 5.116 4.350 0.004 0.000 0.299 481 T C -1.025 173.401 174.700 -0.458 0.000 1.166 481 T CA -0.168 61.674 62.100 -0.430 0.000 1.007 481 T CB 1.448 69.965 68.868 -0.585 0.000 1.219 481 T HN 1.233 nan 8.240 nan 0.000 0.506 482 C N 1.573 120.655 119.300 -0.364 0.000 3.306 482 C HA 0.972 5.435 4.460 0.004 0.000 0.335 482 C C -1.597 173.220 174.990 -0.289 0.000 1.382 482 C CA -0.725 58.026 59.018 -0.445 0.000 1.254 482 C CB 1.099 28.138 27.740 -1.169 0.000 1.555 482 C HN 1.016 nan 8.230 nan 0.000 0.463 483 D N -0.705 119.563 120.400 -0.220 0.000 2.769 483 D HA 0.562 5.204 4.640 0.004 0.000 0.309 483 D C -1.508 174.850 176.300 0.097 0.000 1.315 483 D CA -0.108 53.863 54.000 -0.049 0.000 0.780 483 D CB 1.723 42.520 40.800 -0.004 0.000 1.312 483 D HN 0.812 nan 8.370 nan 0.000 0.437 484 E N 0.091 120.382 120.200 0.152 0.000 2.281 484 E HA 0.710 5.062 4.350 0.004 0.000 0.262 484 E C -0.868 175.751 176.600 0.030 0.000 0.933 484 E CA -0.781 55.649 56.400 0.051 0.000 0.809 484 E CB 2.170 31.806 29.700 -0.107 0.000 1.242 484 E HN 0.305 nan 8.360 nan 0.000 0.418 485 K N 0.885 121.145 120.400 -0.234 0.000 2.557 485 K HA 0.309 4.632 4.320 0.004 0.000 0.261 485 K C -1.616 174.784 176.600 -0.334 0.000 0.932 485 K CA -0.664 55.413 56.287 -0.349 0.000 0.829 485 K CB 1.042 33.079 32.500 -0.771 0.000 1.358 485 K HN 0.488 nan 8.250 nan 0.000 0.430 486 W N 5.066 126.313 121.300 -0.089 0.000 2.311 486 W HA 0.375 5.037 4.660 0.003 0.000 0.310 486 W C 0.063 176.557 176.519 -0.042 0.000 1.274 486 W CA -0.584 56.739 57.345 -0.038 0.000 1.215 486 W CB 0.674 30.131 29.460 -0.005 0.000 1.227 486 W HN 0.230 nan 8.180 nan 0.000 0.523 487 I N 5.655 126.388 120.570 0.271 0.000 2.339 487 I HA 0.248 4.421 4.170 0.004 0.000 0.290 487 I C -0.079 176.199 176.117 0.269 0.000 0.994 487 I CA -0.844 60.578 61.300 0.204 0.000 1.191 487 I CB 0.619 38.702 38.000 0.138 0.000 1.343 487 I HN 0.128 nan 8.210 nan 0.000 0.458 488 L N 7.397 128.753 121.223 0.222 0.000 2.357 488 L HA 0.498 4.841 4.340 0.004 0.000 0.273 488 L C -0.527 176.513 176.870 0.282 0.000 1.080 488 L CA -0.643 54.285 54.840 0.146 0.000 0.803 488 L CB 0.768 42.876 42.059 0.082 0.000 1.174 488 L HN 0.537 nan 8.230 nan 0.000 0.443 489 Y N -1.338 119.043 120.300 0.134 0.000 2.728 489 Y HA 0.410 4.963 4.550 0.004 0.000 0.330 489 Y C -0.118 175.856 175.900 0.125 0.000 1.234 489 Y CA -1.629 56.570 58.100 0.165 0.000 1.070 489 Y CB 0.515 39.050 38.460 0.125 0.000 1.300 489 Y HN 0.562 nan 8.280 nan 0.000 0.467 490 D N 0.781 121.409 120.400 0.379 0.000 2.708 490 D HA -0.208 4.435 4.640 0.004 0.000 0.236 490 D C -1.079 175.326 176.300 0.176 0.000 1.146 490 D CA 1.466 55.631 54.000 0.275 0.000 0.662 490 D CB -1.223 39.673 40.800 0.160 0.000 1.059 490 D HN 0.942 nan 8.370 nan 0.000 0.428 516 K N 1.059 121.215 120.400 -0.407 0.000 3.467 516 K HA -0.139 4.184 4.320 0.004 0.000 0.309 516 K C -0.652 175.404 176.600 -0.907 0.000 1.350 516 K CA 1.883 57.700 56.287 -0.783 0.000 0.934 516 K CB -1.238 31.042 32.500 -0.366 0.000 1.312 516 K HN 0.720 nan 8.250 nan 0.000 0.461 517 K N -1.435 118.619 120.400 -0.577 0.000 2.598 517 K HA 0.513 4.836 4.320 0.004 0.000 0.271 517 K C -1.437 175.391 176.600 0.380 0.000 0.947 517 K CA -0.813 55.431 56.287 -0.073 0.000 0.854 517 K CB 2.240 34.679 32.500 -0.101 0.000 1.401 517 K HN -0.021 nan 8.250 nan 0.000 0.415 518 V N 3.527 123.775 119.914 0.556 0.000 2.709 518 V HA 0.507 4.630 4.120 0.004 0.000 0.308 518 V C -0.887 175.411 176.094 0.340 0.000 1.062 518 V CA -0.930 61.658 62.300 0.479 0.000 0.901 518 V CB 1.901 33.921 31.823 0.329 0.000 1.003 518 V HN 0.955 nan 8.190 nan 0.000 0.425 519 M N 6.674 126.299 119.600 0.042 0.000 2.216 519 M HA 0.596 5.079 4.480 0.004 0.000 0.356 519 M C -1.162 175.021 176.300 -0.196 0.000 1.205 519 M CA -0.033 55.020 55.300 -0.411 0.000 1.122 519 M CB 1.430 33.515 32.600 -0.859 0.000 1.571 519 M HN 0.649 nan 8.290 nan 0.000 0.464 520 V N 4.942 124.676 119.914 -0.301 0.000 2.715 520 V HA 0.657 4.780 4.120 0.004 0.000 0.310 520 V C -0.650 175.267 176.094 -0.295 0.000 1.054 520 V CA -0.182 61.859 62.300 -0.432 0.000 0.928 520 V CB 2.466 33.756 31.823 -0.889 0.000 1.007 520 V HN 0.987 nan 8.190 nan 0.000 0.437 521 T N 7.465 121.903 114.554 -0.193 0.000 2.829 521 T HA 0.594 4.947 4.350 0.004 0.000 0.280 521 T C -0.654 174.091 174.700 0.074 0.000 0.999 521 T CA -0.151 61.936 62.100 -0.021 0.000 0.983 521 T CB 1.354 70.293 68.868 0.120 0.000 0.968 521 T HN 0.688 nan 8.240 nan 0.000 0.446 522 I N 2.285 122.909 120.570 0.089 0.000 2.545 522 I HA 0.661 4.833 4.170 0.004 0.000 0.292 522 I C -1.905 174.281 176.117 0.115 0.000 1.040 522 I CA -1.060 60.412 61.300 0.287 0.000 1.068 522 I CB 1.549 39.827 38.000 0.464 0.000 1.251 522 I HN 0.669 nan 8.210 nan 0.000 0.424 523 W N 8.060 129.549 121.300 0.316 0.000 2.785 523 W HA 0.631 5.293 4.660 0.003 0.000 0.333 523 W C -1.140 175.566 176.519 0.311 0.000 1.062 523 W CA -0.258 57.228 57.345 0.235 0.000 1.233 523 W CB 1.263 30.815 29.460 0.154 0.000 1.413 523 W HN 0.463 nan 8.180 nan 0.000 0.489 524 W N 0.992 122.411 121.300 0.197 0.000 3.005 524 W HA 0.744 5.406 4.660 0.004 0.000 0.343 524 W C -1.125 175.442 176.519 0.080 0.000 1.243 524 W CA -1.273 56.102 57.345 0.049 0.000 1.186 524 W CB 0.639 30.030 29.460 -0.115 0.000 1.453 524 W HN 0.495 nan 8.180 nan 0.000 0.575 525 S N -0.553 115.289 115.700 0.236 0.000 2.720 525 S HA 0.660 5.133 4.470 0.004 0.000 0.287 525 S C 0.647 175.454 174.600 0.345 0.000 1.168 525 S CA -0.092 58.175 58.200 0.111 0.000 0.832 525 S CB 1.407 64.665 63.200 0.097 0.000 1.166 525 S HN 1.294 nan 8.310 nan 0.000 0.493 526 A N 0.373 123.377 122.820 0.307 0.000 2.084 526 A HA 0.136 4.458 4.320 0.004 0.000 0.221 526 A C 2.102 179.941 177.584 0.424 0.000 1.161 526 A CA 2.040 54.379 52.037 0.503 0.000 0.653 526 A CB -1.498 17.892 19.000 0.649 0.000 0.802 526 A HN 1.449 nan 8.150 nan 0.000 0.457 527 A N -1.913 121.066 122.820 0.265 0.000 2.123 527 A HA 0.473 4.795 4.320 0.004 0.000 0.214 527 A C 1.368 179.059 177.584 0.179 0.000 1.152 527 A CA 1.525 53.664 52.037 0.170 0.000 0.728 527 A CB -0.547 18.512 19.000 0.099 0.000 0.814 527 A HN 1.973 nan 8.150 nan 0.000 0.464 528 G N -1.890 107.032 108.800 0.203 0.000 2.346 528 G HA2 0.295 4.258 3.960 0.004 0.000 0.294 528 G HA3 0.295 4.258 3.960 0.004 0.000 0.294 528 G C -1.006 173.762 174.900 -0.218 0.000 1.294 528 G CA -0.427 44.685 45.100 0.021 0.000 0.962 528 G HN 0.813 nan 8.290 nan 0.000 0.508 529 L N 0.784 121.731 121.223 -0.460 0.000 2.455 529 L HA 0.550 4.892 4.340 0.004 0.000 0.272 529 L C 1.272 178.164 176.870 0.036 0.000 1.174 529 L CA 0.450 55.132 54.840 -0.263 0.000 0.869 529 L CB 0.292 42.240 42.059 -0.185 0.000 1.130 529 L HN 0.533 nan 8.230 nan 0.000 0.474 530 I N 3.662 124.337 120.570 0.174 0.000 2.947 530 I HA 0.131 4.304 4.170 0.004 0.000 0.263 530 I C 0.323 176.583 176.117 0.238 0.000 1.130 530 I CA 0.053 61.462 61.300 0.182 0.000 1.448 530 I CB 0.067 38.183 38.000 0.192 0.000 1.222 530 I HN 0.625 nan 8.210 nan 0.000 0.453 531 H N 0.094 119.284 119.070 0.200 0.000 3.114 531 H HA 0.278 4.837 4.556 0.004 0.000 0.325 531 H C -1.983 173.552 175.328 0.345 0.000 1.206 531 H CA -0.630 55.490 56.048 0.120 0.000 1.316 531 H CB 1.799 31.537 29.762 -0.039 0.000 1.981 531 H HN 0.034 nan 8.280 nan 0.000 0.527 532 Y N 1.224 121.282 120.300 -0.403 0.000 2.588 532 Y HA 0.663 5.215 4.550 0.004 0.000 0.343 532 Y C -1.354 174.179 175.900 -0.611 0.000 1.065 532 Y CA -0.574 57.319 58.100 -0.345 0.000 1.038 532 Y CB 1.751 40.205 38.460 -0.010 0.000 1.297 532 Y HN 0.669 nan 8.280 nan 0.000 0.467 533 S N 0.912 116.384 115.700 -0.380 0.000 2.550 533 S HA 0.758 5.231 4.470 0.004 0.000 0.270 533 S C -1.861 172.508 174.600 -0.385 0.000 1.145 533 S CA -0.868 57.125 58.200 -0.344 0.000 0.852 533 S CB 1.163 64.279 63.200 -0.141 0.000 1.119 533 S HN 0.572 nan 8.310 nan 0.000 0.465 534 F N 1.164 121.125 119.950 0.017 0.000 2.443 534 F HA 0.624 5.154 4.527 0.004 0.000 0.335 534 F C -0.006 175.793 175.800 -0.002 0.000 1.104 534 F CA -0.999 56.992 58.000 -0.015 0.000 1.013 534 F CB 1.058 40.053 39.000 -0.009 0.000 1.136 534 F HN 0.387 nan 8.300 nan 0.000 0.470 535 L N 2.813 124.125 121.223 0.148 0.000 2.439 535 L HA 0.263 4.606 4.340 0.004 0.000 0.261 535 L C 0.176 177.133 176.870 0.144 0.000 1.153 535 L CA -0.454 54.450 54.840 0.107 0.000 0.808 535 L CB 0.155 42.239 42.059 0.041 0.000 1.126 535 L HN 0.485 nan 8.230 nan 0.000 0.460 536 N N 1.806 120.577 118.700 0.118 0.000 2.479 536 N HA 0.168 4.910 4.740 0.004 0.000 0.257 536 N C -2.348 173.255 175.510 0.154 0.000 1.232 536 N CA -1.206 51.914 53.050 0.117 0.000 0.920 536 N CB 0.100 38.641 38.487 0.089 0.000 1.105 536 N HN 0.313 nan 8.380 nan 0.000 0.444 537 P HA 0.041 nan 4.420 nan 0.000 0.266 537 P C 0.797 178.191 177.300 0.157 0.000 1.193 537 P CA 0.569 63.794 63.100 0.208 0.000 0.770 537 P CB 0.369 32.202 31.700 0.221 0.000 0.836 538 G N 0.951 109.845 108.800 0.156 0.000 2.189 538 G HA2 -0.297 3.665 3.960 0.004 0.000 0.267 538 G HA3 -0.297 3.665 3.960 0.004 0.000 0.267 538 G C 0.106 175.079 174.900 0.123 0.000 0.975 538 G CA 0.267 45.434 45.100 0.111 0.000 0.644 538 G HN 0.663 nan 8.290 nan 0.000 0.537 539 E N 0.389 120.682 120.200 0.154 0.000 2.151 539 E HA 0.571 4.924 4.350 0.004 0.000 0.275 539 E C -0.359 176.328 176.600 0.145 0.000 0.936 539 E CA -0.355 56.120 56.400 0.125 0.000 0.777 539 E CB 1.023 30.784 29.700 0.102 0.000 1.108 539 E HN 0.047 nan 8.360 nan 0.000 0.401 540 T N 4.556 119.180 114.554 0.116 0.000 2.829 540 T HA 0.325 4.677 4.350 0.004 0.000 0.282 540 T C -0.054 174.672 174.700 0.042 0.000 0.990 540 T CA -0.642 61.525 62.100 0.111 0.000 1.028 540 T CB 0.509 69.450 68.868 0.122 0.000 0.951 540 T HN 0.553 nan 8.240 nan 0.000 0.460 541 I N 5.278 125.832 120.570 -0.027 0.000 2.556 541 I HA 0.350 4.522 4.170 0.004 0.000 0.284 541 I C 0.652 176.737 176.117 -0.053 0.000 1.114 541 I CA 0.057 61.295 61.300 -0.102 0.000 1.418 541 I CB 0.721 38.529 38.000 -0.319 0.000 1.394 541 I HN 0.778 nan 8.210 nan 0.000 0.552 542 T N 1.756 116.317 114.554 0.012 0.000 2.940 542 T HA 0.227 4.580 4.350 0.004 0.000 0.288 542 T C 0.792 175.580 174.700 0.147 0.000 1.045 542 T CA -0.316 61.833 62.100 0.081 0.000 1.018 542 T CB 1.640 70.552 68.868 0.074 0.000 1.151 542 T HN 0.560 nan 8.240 nan 0.000 0.529 543 S N -0.203 115.597 115.700 0.167 0.000 2.368 543 S HA -0.122 4.350 4.470 0.004 0.000 0.225 543 S C 1.711 176.426 174.600 0.192 0.000 1.030 543 S CA 1.687 60.011 58.200 0.207 0.000 0.999 543 S CB -0.781 62.506 63.200 0.145 0.000 0.844 543 S HN 0.779 nan 8.310 nan 0.000 0.459 544 E N 1.231 121.507 120.200 0.126 0.000 2.118 544 E HA -0.079 4.274 4.350 0.004 0.000 0.195 544 E C 2.133 178.790 176.600 0.095 0.000 0.992 544 E CA 1.200 57.656 56.400 0.093 0.000 0.804 544 E CB -0.086 29.654 29.700 0.065 0.000 0.741 544 E HN 0.513 nan 8.360 nan 0.000 0.458 545 K N -0.781 119.685 120.400 0.110 0.000 2.116 545 K HA -0.067 4.256 4.320 0.004 0.000 0.203 545 K C 2.013 178.703 176.600 0.150 0.000 1.052 545 K CA 0.692 57.039 56.287 0.100 0.000 0.952 545 K CB -0.175 32.372 32.500 0.079 0.000 0.729 545 K HN 0.110 nan 8.250 nan 0.000 0.446 546 Y N 1.912 122.253 120.300 0.069 0.000 2.165 546 Y HA -0.257 4.296 4.550 0.005 0.000 0.286 546 Y C 2.221 178.187 175.900 0.110 0.000 1.155 546 Y CA 1.278 59.463 58.100 0.142 0.000 1.164 546 Y CB -0.406 38.200 38.460 0.244 0.000 0.978 546 Y HN 0.049 nan 8.280 nan 0.000 0.513 547 A N -0.078 122.818 122.820 0.127 0.000 1.940 547 A HA -0.264 4.058 4.320 0.004 0.000 0.219 547 A C 2.104 179.629 177.584 -0.099 0.000 1.176 547 A CA 1.980 54.010 52.037 -0.011 0.000 0.631 547 A CB -0.683 18.338 19.000 0.035 0.000 0.814 547 A HN 0.665 nan 8.150 nan 0.000 0.446 548 Q N -0.826 118.943 119.800 -0.052 0.000 2.119 548 Q HA -0.149 4.193 4.340 0.004 0.000 0.201 548 Q C 1.940 177.849 176.000 -0.152 0.000 0.972 548 Q CA 1.185 56.939 55.803 -0.082 0.000 0.847 548 Q CB -0.157 28.564 28.738 -0.030 0.000 0.903 548 Q HN 0.620 nan 8.270 nan 0.000 0.433 549 E N 0.890 121.005 120.200 -0.141 0.000 2.051 549 E HA -0.155 4.198 4.350 0.004 0.000 0.192 549 E C 2.059 178.323 176.600 -0.560 0.000 0.991 549 E CA 0.860 57.138 56.400 -0.203 0.000 0.799 549 E CB -0.123 29.587 29.700 0.017 0.000 0.748 549 E HN 0.415 nan 8.360 nan 0.000 0.449 550 I N 1.465 121.650 120.570 -0.642 0.000 2.208 550 I HA -0.286 3.887 4.170 0.004 0.000 0.245 550 I C 2.188 177.934 176.117 -0.618 0.000 1.097 550 I CA 1.142 61.932 61.300 -0.848 0.000 1.363 550 I CB -0.295 37.315 38.000 -0.650 0.000 1.051 550 I HN -0.003 nan 8.210 nan 0.000 0.413 551 D N 0.557 120.712 120.400 -0.408 0.000 2.104 551 D HA -0.232 4.410 4.640 0.004 0.000 0.194 551 D C 2.043 178.138 176.300 -0.341 0.000 0.994 551 D CA 1.447 55.268 54.000 -0.299 0.000 0.830 551 D CB -0.067 40.614 40.800 -0.199 0.000 0.959 551 D HN 0.290 nan 8.370 nan 0.000 0.452 552 E N 0.223 120.175 120.200 -0.413 0.000 2.051 552 E HA -0.155 4.198 4.350 0.004 0.000 0.192 552 E C 1.976 178.180 176.600 -0.660 0.000 0.991 552 E CA 0.867 56.970 56.400 -0.495 0.000 0.799 552 E CB -0.308 29.064 29.700 -0.547 0.000 0.748 552 E HN 0.118 nan 8.360 nan 0.000 0.449 553 M N 0.732 119.817 119.600 -0.858 0.000 2.117 553 M HA -0.174 4.308 4.480 0.004 0.000 0.262 553 M C 1.867 177.920 176.300 -0.411 0.000 1.065 553 M CA 2.077 56.925 55.300 -0.754 0.000 1.114 553 M CB -0.850 31.085 32.600 -1.108 0.000 1.361 553 M HN 0.133 nan 8.290 nan 0.000 0.408 554 N N 0.176 118.651 118.700 -0.374 0.000 2.166 554 N HA -0.194 4.549 4.740 0.004 0.000 0.186 554 N C 1.708 177.145 175.510 -0.123 0.000 1.019 554 N CA 1.914 54.874 53.050 -0.151 0.000 0.856 554 N CB -0.176 38.249 38.487 -0.103 0.000 0.993 554 N HN 0.546 nan 8.380 nan 0.000 0.426 555 Q N -0.173 119.522 119.800 -0.174 0.000 2.084 555 Q HA -0.108 4.234 4.340 0.004 0.000 0.202 555 Q C 1.869 177.802 176.000 -0.112 0.000 0.978 555 Q CA 1.282 57.006 55.803 -0.130 0.000 0.844 555 Q CB -0.025 28.626 28.738 -0.145 0.000 0.898 555 Q HN 0.421 nan 8.270 nan 0.000 0.426 556 K N 0.522 120.834 120.400 -0.146 0.000 2.057 556 K HA -0.085 4.237 4.320 0.004 0.000 0.206 556 K C 2.122 178.690 176.600 -0.054 0.000 1.050 556 K CA 0.740 56.970 56.287 -0.095 0.000 0.935 556 K CB -0.154 32.285 32.500 -0.102 0.000 0.715 556 K HN 0.208 nan 8.250 nan 0.000 0.439 557 L N 1.476 122.666 121.223 -0.055 0.000 2.046 557 L HA -0.260 4.082 4.340 0.004 0.000 0.208 557 L C 2.369 179.226 176.870 -0.021 0.000 1.077 557 L CA 1.550 56.382 54.840 -0.014 0.000 0.747 557 L CB -0.217 41.851 42.059 0.015 0.000 0.896 557 L HN 0.328 nan 8.230 nan 0.000 0.432 558 Q N -0.711 119.068 119.800 -0.035 0.000 2.135 558 Q HA -0.231 4.111 4.340 0.004 0.000 0.204 558 Q C 2.242 178.223 176.000 -0.031 0.000 0.981 558 Q CA 1.500 57.281 55.803 -0.036 0.000 0.856 558 Q CB -0.046 28.667 28.738 -0.041 0.000 0.902 558 Q HN 0.520 nan 8.270 nan 0.000 0.425 559 R N 0.214 120.694 120.500 -0.032 0.000 2.073 559 R HA -0.041 4.301 4.340 0.004 0.000 0.229 559 R C 2.348 178.638 176.300 -0.016 0.000 1.120 559 R CA 0.828 56.912 56.100 -0.026 0.000 0.967 559 R CB -0.277 30.006 30.300 -0.029 0.000 0.862 559 R HN 0.256 nan 8.270 nan 0.000 0.436 560 L N 0.997 122.214 121.223 -0.011 0.000 2.083 560 L HA -0.180 4.162 4.340 0.004 0.000 0.209 560 L C 2.073 178.941 176.870 -0.004 0.000 1.083 560 L CA 1.117 55.956 54.840 -0.001 0.000 0.752 560 L CB -0.393 41.673 42.059 0.011 0.000 0.899 560 L HN 0.207 nan 8.230 nan 0.000 0.433 561 Q N 0.203 119.997 119.800 -0.010 0.000 2.515 561 Q HA 0.086 4.429 4.340 0.004 0.000 0.214 561 Q C 0.564 176.554 176.000 -0.016 0.000 0.971 561 Q CA 0.528 56.323 55.803 -0.014 0.000 0.952 561 Q CB 0.000 28.725 28.738 -0.022 0.000 0.999 561 Q HN 0.504 nan 8.270 nan 0.000 0.524 569 R N 2.442 122.894 120.500 -0.080 0.000 2.458 569 R HA 0.200 4.542 4.340 0.004 0.000 0.303 569 R C -2.177 174.026 176.300 -0.161 0.000 1.013 569 R CA -1.538 54.479 56.100 -0.139 0.000 1.026 569 R CB -0.364 29.870 30.300 -0.110 0.000 0.948 569 R HN 0.402 nan 8.270 nan 0.000 0.417 570 P HA 0.221 nan 4.420 nan 0.000 0.275 570 P C -0.158 177.031 177.300 -0.186 0.000 1.228 570 P CA -0.051 62.893 63.100 -0.261 0.000 0.786 570 P CB 0.649 32.035 31.700 -0.523 0.000 0.927 571 I N 2.293 122.844 120.570 -0.032 0.000 2.436 571 I HA 0.273 4.445 4.170 0.004 0.000 0.289 571 I C -0.399 175.770 176.117 0.086 0.000 1.010 571 I CA -1.093 60.216 61.300 0.015 0.000 1.098 571 I CB 1.744 39.740 38.000 -0.008 0.000 1.266 571 I HN 0.142 nan 8.210 nan 0.000 0.434 572 L N 7.627 128.918 121.223 0.114 0.000 2.276 572 L HA 0.462 4.805 4.340 0.004 0.000 0.286 572 L C -0.956 175.933 176.870 0.032 0.000 1.061 572 L CA -0.283 54.601 54.840 0.074 0.000 0.807 572 L CB 1.231 43.285 42.059 -0.008 0.000 1.177 572 L HN 0.477 nan 8.230 nan 0.000 0.429 573 L N 7.086 128.326 121.223 0.027 0.000 2.280 573 L HA 0.607 4.949 4.340 0.004 0.000 0.287 573 L C -0.818 176.083 176.870 0.052 0.000 1.023 573 L CA 0.128 55.003 54.840 0.057 0.000 0.819 573 L CB 0.412 42.499 42.059 0.047 0.000 1.212 573 L HN 0.867 nan 8.230 nan 0.000 0.420 574 H N 1.587 120.582 119.070 -0.125 0.000 2.990 574 H HA 0.417 4.976 4.556 0.004 0.000 0.336 574 H C -1.574 173.620 175.328 -0.224 0.000 1.306 574 H CA -1.292 54.654 56.048 -0.170 0.000 1.118 574 H CB 0.811 30.527 29.762 -0.077 0.000 1.856 574 H HN 0.489 nan 8.280 nan 0.000 0.538 575 D N 0.807 120.974 120.400 -0.388 0.000 2.374 575 D HA 0.025 4.668 4.640 0.004 0.000 0.240 575 D C 0.731 176.701 176.300 -0.550 0.000 1.229 575 D CA -0.245 53.534 54.000 -0.368 0.000 0.895 575 D CB 0.252 40.936 40.800 -0.193 0.000 1.046 575 D HN 0.599 nan 8.370 nan 0.000 0.498 576 N N 3.161 121.570 118.700 -0.486 0.000 2.461 576 N HA -0.047 4.696 4.740 0.004 0.000 0.188 576 N C 0.971 176.327 175.510 -0.257 0.000 1.134 576 N CA 0.260 53.037 53.050 -0.455 0.000 0.878 576 N CB 0.028 38.374 38.487 -0.236 0.000 0.972 576 N HN 0.264 nan 8.380 nan 0.000 0.456 577 A N 0.434 123.125 122.820 -0.216 0.000 2.123 577 A HA 0.098 4.420 4.320 0.004 0.000 0.214 577 A C 1.049 178.520 177.584 -0.189 0.000 1.152 577 A CA -0.250 51.686 52.037 -0.170 0.000 0.728 577 A CB -0.308 18.597 19.000 -0.159 0.000 0.814 577 A HN 0.250 nan 8.150 nan 0.000 0.464 578 R N 0.722 121.053 120.500 -0.281 0.000 2.585 578 R HA 0.089 4.432 4.340 0.004 0.000 0.275 578 R C -1.464 174.612 176.300 -0.372 0.000 1.018 578 R CA -0.809 55.072 56.100 -0.365 0.000 1.072 578 R CB 0.211 30.128 30.300 -0.639 0.000 0.953 578 R HN 0.221 nan 8.270 nan 0.000 0.419 579 P HA -0.195 nan 4.420 nan 0.000 0.216 579 P C 0.362 177.598 177.300 -0.108 0.000 1.150 579 P CA 1.641 64.675 63.100 -0.109 0.000 0.843 579 P CB -0.075 31.626 31.700 0.002 0.000 0.787 580 H N -2.029 116.976 119.070 -0.108 0.000 2.543 580 H HA 0.255 4.813 4.556 0.004 0.000 0.269 580 H C 0.278 175.539 175.328 -0.111 0.000 1.005 580 H CA -0.283 55.702 56.048 -0.106 0.000 1.146 580 H CB -1.095 28.580 29.762 -0.146 0.000 1.353 580 H HN -0.137 nan 8.280 nan 0.000 0.595 581 V N 1.268 121.016 119.914 -0.277 0.000 2.112 581 V HA 0.528 4.651 4.120 0.004 0.000 0.271 581 V C 0.700 176.787 176.094 -0.013 0.000 1.465 581 V CA 0.112 62.354 62.300 -0.098 0.000 1.419 581 V CB -0.857 30.868 31.823 -0.163 0.000 1.409 581 V HN 0.734 nan 8.190 nan 0.000 0.495 582 A N 1.507 124.350 122.820 0.037 0.000 2.869 582 A HA 0.595 4.918 4.320 0.004 0.000 0.244 582 A C 1.209 178.830 177.584 0.063 0.000 1.374 582 A CA -0.239 51.822 52.037 0.040 0.000 0.913 582 A CB 0.542 19.566 19.000 0.039 0.000 1.589 582 A HN 0.385 nan 8.150 nan 0.000 0.485 583 Q N -0.327 119.503 119.800 0.051 0.000 2.135 583 Q HA -0.087 4.255 4.340 0.004 0.000 0.204 583 Q C -1.130 174.905 176.000 0.058 0.000 0.981 583 Q CA 2.937 58.770 55.803 0.049 0.000 0.856 583 Q CB -1.228 27.532 28.738 0.036 0.000 0.902 583 Q HN 0.528 nan 8.270 nan 0.000 0.425 584 P HA -0.052 nan 4.420 nan 0.000 0.217 584 P C 0.969 178.319 177.300 0.083 0.000 1.151 584 P CA 1.550 64.691 63.100 0.067 0.000 0.828 584 P CB -0.119 31.625 31.700 0.073 0.000 0.788 585 T N -0.055 114.578 114.554 0.131 0.000 2.746 585 T HA -0.082 4.271 4.350 0.004 0.000 0.267 585 T C 1.724 176.494 174.700 0.118 0.000 1.039 585 T CA 1.118 63.325 62.100 0.178 0.000 1.142 585 T CB -0.890 68.173 68.868 0.324 0.000 0.866 585 T HN 0.054 nan 8.240 nan 0.000 0.444 586 L N 0.706 121.991 121.223 0.103 0.000 2.093 586 L HA -0.106 4.236 4.340 0.004 0.000 0.208 586 L C 2.913 179.813 176.870 0.051 0.000 1.085 586 L CA 1.241 56.129 54.840 0.079 0.000 0.755 586 L CB -0.627 41.474 42.059 0.071 0.000 0.904 586 L HN 0.321 nan 8.230 nan 0.000 0.435 587 Q N 0.053 119.879 119.800 0.043 0.000 2.050 587 Q HA -0.263 4.079 4.340 0.004 0.000 0.202 587 Q C 2.195 178.205 176.000 0.016 0.000 0.980 587 Q CA 1.534 57.353 55.803 0.028 0.000 0.840 587 Q CB -0.140 28.613 28.738 0.025 0.000 0.898 587 Q HN 0.186 nan 8.270 nan 0.000 0.424 588 K N 1.319 121.723 120.400 0.007 0.000 2.057 588 K HA -0.119 4.203 4.320 0.004 0.000 0.207 588 K C 1.833 178.409 176.600 -0.039 0.000 1.049 588 K CA 1.204 57.475 56.287 -0.027 0.000 0.931 588 K CB -0.394 32.073 32.500 -0.056 0.000 0.714 588 K HN 0.140 nan 8.250 nan 0.000 0.440 589 L N 0.403 121.606 121.223 -0.034 0.000 2.046 589 L HA -0.180 4.163 4.340 0.004 0.000 0.208 589 L C 2.300 179.209 176.870 0.066 0.000 1.077 589 L CA 1.711 56.535 54.840 -0.027 0.000 0.747 589 L CB -0.616 41.433 42.059 -0.016 0.000 0.896 589 L HN 0.352 nan 8.230 nan 0.000 0.432 590 N N 0.180 118.907 118.700 0.046 0.000 2.084 590 N HA -0.276 4.466 4.740 0.004 0.000 0.190 590 N C 1.847 177.381 175.510 0.040 0.000 1.030 590 N CA 1.526 54.603 53.050 0.045 0.000 0.849 590 N CB -0.041 38.465 38.487 0.031 0.000 1.012 590 N HN 0.273 nan 8.380 nan 0.000 0.423 591 E N -0.101 120.115 120.200 0.028 0.000 2.097 591 E HA -0.183 4.170 4.350 0.004 0.000 0.196 591 E C 1.371 177.991 176.600 0.033 0.000 1.000 591 E CA 1.072 57.484 56.400 0.019 0.000 0.804 591 E CB -0.117 29.585 29.700 0.003 0.000 0.740 591 E HN 0.474 nan 8.360 nan 0.000 0.454 592 L N -0.637 120.627 121.223 0.069 0.000 2.592 592 L HA 0.203 4.545 4.340 0.004 0.000 0.227 592 L C 1.199 178.156 176.870 0.145 0.000 1.127 592 L CA 0.346 55.260 54.840 0.124 0.000 0.884 592 L CB 0.339 42.513 42.059 0.190 0.000 1.065 592 L HN 0.400 nan 8.230 nan 0.000 0.457 593 G N -0.439 108.427 108.800 0.110 0.000 2.182 593 G HA2 -0.317 3.645 3.960 0.004 0.000 0.248 593 G HA3 -0.317 3.645 3.960 0.004 0.000 0.248 593 G C -0.286 174.616 174.900 0.003 0.000 1.042 593 G CA -0.388 44.731 45.100 0.032 0.000 0.775 593 G HN 0.240 nan 8.290 nan 0.000 0.501 594 Y N 0.814 121.088 120.300 -0.043 0.000 2.404 594 Y HA 0.442 4.995 4.550 0.005 0.000 0.344 594 Y C 1.045 176.919 175.900 -0.042 0.000 0.995 594 Y CA -0.579 57.494 58.100 -0.046 0.000 1.201 594 Y CB 0.786 39.212 38.460 -0.057 0.000 1.151 594 Y HN 0.344 nan 8.280 nan 0.000 0.517 595 E N 2.026 122.251 120.200 0.041 0.000 2.390 595 E HA 0.334 4.687 4.350 0.004 0.000 0.261 595 E C -1.086 175.537 176.600 0.038 0.000 1.076 595 E CA -0.226 56.181 56.400 0.012 0.000 0.905 595 E CB 0.865 30.536 29.700 -0.048 0.000 0.984 595 E HN 0.340 nan 8.360 nan 0.000 0.427 596 V N 4.109 124.036 119.914 0.022 0.000 2.604 596 V HA 0.220 4.342 4.120 0.004 0.000 0.305 596 V C -0.424 175.679 176.094 0.015 0.000 1.043 596 V CA -0.872 61.449 62.300 0.035 0.000 0.888 596 V CB 1.636 33.505 31.823 0.076 0.000 0.995 596 V HN 0.532 nan 8.190 nan 0.000 0.429 597 L N 6.802 128.042 121.223 0.029 0.000 2.371 597 L HA 0.547 4.889 4.340 0.004 0.000 0.272 597 L C -2.120 174.782 176.870 0.054 0.000 1.124 597 L CA -1.517 53.320 54.840 -0.006 0.000 0.816 597 L CB 0.716 42.795 42.059 0.034 0.000 1.129 597 L HN 0.449 nan 8.230 nan 0.000 0.448 598 P HA 0.119 nan 4.420 nan 0.000 0.265 598 P C -1.528 175.842 177.300 0.116 0.000 1.187 598 P CA 0.359 63.477 63.100 0.030 0.000 0.766 598 P CB 0.318 31.994 31.700 -0.041 0.000 0.820 599 H N 1.917 120.993 119.070 0.010 0.000 2.966 599 H HA 0.421 4.979 4.556 0.004 0.000 0.347 599 H C -2.744 172.593 175.328 0.014 0.000 1.048 599 H CA -1.847 54.222 56.048 0.035 0.000 1.295 599 H CB 1.123 30.916 29.762 0.052 0.000 1.744 599 H HN 0.208 nan 8.280 nan 0.000 0.513 600 P HA 0.283 nan 4.420 nan 0.000 0.277 600 P C -2.751 174.344 177.300 -0.342 0.000 1.240 600 P CA -1.729 61.204 63.100 -0.278 0.000 0.798 600 P CB 0.369 31.967 31.700 -0.171 0.000 0.979 601 P HA -0.012 nan 4.420 nan 0.000 0.268 601 P C -0.518 176.710 177.300 -0.119 0.000 1.208 601 P CA 0.340 63.276 63.100 -0.274 0.000 0.777 601 P CB -0.253 31.262 31.700 -0.307 0.000 0.875 602 Y N -1.024 119.331 120.300 0.091 0.000 3.305 602 Y HA -0.210 4.342 4.550 0.003 0.000 0.212 602 Y C 0.041 176.065 175.900 0.207 0.000 1.248 602 Y CA 0.252 58.445 58.100 0.155 0.000 1.359 602 Y CB -2.635 35.923 38.460 0.163 0.000 1.407 602 Y HN 0.161 nan 8.280 nan 0.000 0.572 603 S N -0.863 114.995 115.700 0.264 0.000 2.204 603 S HA 0.217 4.690 4.470 0.004 0.000 0.178 603 S C -1.651 173.160 174.600 0.352 0.000 1.493 603 S CA -0.789 57.576 58.200 0.275 0.000 1.266 603 S CB 0.742 63.983 63.200 0.069 0.000 1.232 603 S HN 0.105 nan 8.310 nan 0.000 0.406 604 P HA -0.101 nan 4.420 nan 0.000 0.222 604 P C 1.061 178.516 177.300 0.259 0.000 1.147 604 P CA 1.001 64.238 63.100 0.228 0.000 0.790 604 P CB -0.064 31.716 31.700 0.134 0.000 0.780 605 D N -1.220 119.293 120.400 0.189 0.000 2.378 605 D HA -0.092 4.550 4.640 0.004 0.000 0.222 605 D C 1.132 177.625 176.300 0.321 0.000 0.980 605 D CA 0.715 54.802 54.000 0.146 0.000 0.907 605 D CB -0.605 40.085 40.800 -0.184 0.000 0.899 605 D HN 0.124 nan 8.370 nan 0.000 0.527 606 L N -0.242 121.251 121.223 0.450 0.000 2.857 606 L HA 0.352 4.694 4.340 0.004 0.000 0.249 606 L C -0.134 177.078 176.870 0.570 0.000 1.172 606 L CA -0.138 55.023 54.840 0.535 0.000 0.980 606 L CB 0.026 42.420 42.059 0.558 0.000 1.299 606 L HN 0.008 nan 8.230 nan 0.000 0.535 607 L N 0.545 122.044 121.223 0.461 0.000 2.294 607 L HA 0.331 4.673 4.340 0.004 0.000 0.283 607 L C -1.376 175.386 176.870 -0.179 0.000 1.015 607 L CA -1.433 53.482 54.840 0.125 0.000 0.831 607 L CB 1.714 43.785 42.059 0.021 0.000 1.217 607 L HN -0.135 nan 8.230 nan 0.000 0.420 608 P HA -0.117 nan 4.420 nan 0.000 0.218 608 P C 1.420 178.552 177.300 -0.280 0.000 1.148 608 P CA 1.141 63.716 63.100 -0.876 0.000 0.822 608 P CB 0.237 31.784 31.700 -0.255 0.000 0.784 609 T N -1.161 113.380 114.554 -0.022 0.000 2.788 609 T HA -0.140 4.212 4.350 0.004 0.000 0.268 609 T C 1.517 175.965 174.700 -0.421 0.000 1.044 609 T CA 1.778 63.803 62.100 -0.126 0.000 1.139 609 T CB -0.894 67.845 68.868 -0.216 0.000 0.867 609 T HN 0.279 nan 8.240 nan 0.000 0.454 610 N N 0.310 118.882 118.700 -0.213 0.000 2.197 610 N HA 0.013 4.756 4.740 0.004 0.000 0.184 610 N C 1.775 177.327 175.510 0.070 0.000 1.030 610 N CA 0.995 54.046 53.050 0.001 0.000 0.851 610 N CB -0.256 38.289 38.487 0.096 0.000 1.003 610 N HN 0.673 nan 8.380 nan 0.000 0.430 611 Y N -1.510 118.838 120.300 0.081 0.000 2.516 611 Y HA 0.164 4.716 4.550 0.004 0.000 0.291 611 Y C 2.025 177.978 175.900 0.088 0.000 1.131 611 Y CA 0.774 58.914 58.100 0.067 0.000 1.281 611 Y CB -0.164 38.337 38.460 0.068 0.000 1.013 611 Y HN 0.167 nan 8.280 nan 0.000 0.554 612 H N -0.498 118.487 119.070 -0.142 0.000 2.302 612 H HA 0.153 4.711 4.556 0.004 0.000 0.252 612 H C 1.894 177.220 175.328 -0.004 0.000 1.017 612 H CA 1.456 57.464 56.048 -0.066 0.000 1.404 612 H CB -0.300 29.338 29.762 -0.206 0.000 1.394 612 H HN 0.002 nan 8.280 nan 0.000 0.560 613 V N 0.927 120.729 119.914 -0.186 0.000 2.255 613 V HA -0.236 3.886 4.120 0.004 0.000 0.247 613 V C 2.179 178.402 176.094 0.215 0.000 1.051 613 V CA 2.048 64.301 62.300 -0.079 0.000 1.018 613 V CB -0.694 30.982 31.823 -0.245 0.000 0.641 613 V HN 0.346 nan 8.190 nan 0.000 0.445 614 F N 0.514 120.488 119.950 0.039 0.000 2.293 614 F HA -0.034 4.495 4.527 0.004 0.000 0.300 614 F C 2.287 178.060 175.800 -0.045 0.000 1.086 614 F CA 1.163 59.176 58.000 0.020 0.000 1.375 614 F CB -0.941 38.090 39.000 0.052 0.000 1.045 614 F HN 0.174 nan 8.300 nan 0.000 0.516 615 K N -0.346 120.114 120.400 0.101 0.000 2.009 615 K HA -0.203 4.119 4.320 0.004 0.000 0.210 615 K C 2.119 178.636 176.600 -0.138 0.000 1.049 615 K CA 1.740 57.987 56.287 -0.067 0.000 0.929 615 K CB -0.273 32.119 32.500 -0.180 0.000 0.714 615 K HN 0.202 nan 8.250 nan 0.000 0.440 616 H N 0.266 119.358 119.070 0.036 0.000 2.389 616 H HA -0.119 4.440 4.556 0.004 0.000 0.299 616 H C 2.136 177.322 175.328 -0.235 0.000 1.081 616 H CA 1.379 57.453 56.048 0.044 0.000 1.345 616 H CB -0.153 29.756 29.762 0.246 0.000 1.393 616 H HN 0.213 nan 8.280 nan 0.000 0.520 617 L N 1.540 122.530 121.223 -0.388 0.000 2.017 617 L HA -0.157 4.186 4.340 0.004 0.000 0.208 617 L C 1.812 178.504 176.870 -0.297 0.000 1.073 617 L CA 1.527 55.815 54.840 -0.920 0.000 0.745 617 L CB -0.678 41.059 42.059 -0.536 0.000 0.894 617 L HN 0.028 nan 8.230 nan 0.000 0.432 618 N N 0.426 119.056 118.700 -0.117 0.000 2.104 618 N HA -0.197 4.545 4.740 0.004 0.000 0.190 618 N C 1.599 177.097 175.510 -0.020 0.000 1.024 618 N CA 1.551 54.577 53.050 -0.040 0.000 0.853 618 N CB -0.630 37.843 38.487 -0.023 0.000 1.008 618 N HN 0.462 nan 8.380 nan 0.000 0.424 619 N N 0.374 119.067 118.700 -0.012 0.000 2.166 619 N HA -0.126 4.616 4.740 0.004 0.000 0.186 619 N C 1.574 177.112 175.510 0.047 0.000 1.019 619 N CA 0.464 53.528 53.050 0.024 0.000 0.856 619 N CB -0.609 37.918 38.487 0.067 0.000 0.993 619 N HN 0.321 nan 8.380 nan 0.000 0.426 620 F N 1.083 120.955 119.950 -0.130 0.000 2.234 620 F HA 0.054 4.583 4.527 0.004 0.000 0.299 620 F C 1.704 177.466 175.800 -0.064 0.000 1.087 620 F CA 0.877 58.813 58.000 -0.107 0.000 1.340 620 F CB 0.023 38.886 39.000 -0.229 0.000 1.031 620 F HN -0.066 nan 8.300 nan 0.000 0.500 621 L N 0.067 121.306 121.223 0.027 0.000 2.446 621 L HA 0.029 4.371 4.340 0.004 0.000 0.219 621 L C 0.948 177.772 176.870 -0.075 0.000 1.116 621 L CA 0.029 54.869 54.840 -0.000 0.000 0.844 621 L CB -0.611 41.535 42.059 0.144 0.000 0.970 621 L HN 0.089 nan 8.230 nan 0.000 0.457 622 Q N 0.795 120.552 119.800 -0.072 0.000 2.262 622 Q HA 0.065 4.408 4.340 0.004 0.000 0.298 622 Q C 1.145 177.079 176.000 -0.110 0.000 1.083 622 Q CA 1.058 56.818 55.803 -0.071 0.000 0.962 622 Q CB 0.279 28.986 28.738 -0.051 0.000 1.104 622 Q HN 0.383 nan 8.270 nan 0.000 0.376 623 G N 3.301 112.037 108.800 -0.106 0.000 2.159 623 G HA2 -0.274 3.688 3.960 0.004 0.000 0.256 623 G HA3 -0.274 3.688 3.960 0.004 0.000 0.256 623 G C -0.363 174.424 174.900 -0.187 0.000 0.977 623 G CA 0.263 45.289 45.100 -0.124 0.000 0.652 623 G HN 0.546 nan 8.290 nan 0.000 0.531 624 K N 0.156 120.408 120.400 -0.247 0.000 2.138 624 K HA 0.684 5.006 4.320 0.004 0.000 0.263 624 K C 0.309 176.562 176.600 -0.580 0.000 0.965 624 K CA -0.604 55.421 56.287 -0.437 0.000 0.868 624 K CB 1.327 33.533 32.500 -0.490 0.000 1.083 624 K HN 0.263 nan 8.250 nan 0.000 0.443 625 R N 1.759 121.808 120.500 -0.751 0.000 2.750 625 R HA 0.499 4.842 4.340 0.004 0.000 0.281 625 R C -1.024 174.635 176.300 -1.068 0.000 0.972 625 R CA -0.698 54.986 56.100 -0.693 0.000 0.912 625 R CB 1.296 31.384 30.300 -0.353 0.000 1.187 625 R HN 0.405 nan 8.270 nan 0.000 0.464 626 F N 0.758 120.557 119.950 -0.252 0.000 2.540 626 F HA 0.373 4.902 4.527 0.004 0.000 0.317 626 F C 1.023 176.684 175.800 -0.232 0.000 1.104 626 F CA -0.820 57.028 58.000 -0.253 0.000 0.913 626 F CB 1.786 40.766 39.000 -0.033 0.000 1.170 626 F HN 0.543 nan 8.300 nan 0.000 0.450 627 H N 0.288 119.506 119.070 0.246 0.000 2.750 627 H HA 0.231 4.790 4.556 0.004 0.000 0.263 627 H C -0.480 174.969 175.328 0.202 0.000 0.964 627 H CA 0.131 56.291 56.048 0.186 0.000 1.205 627 H CB 0.308 30.131 29.762 0.102 0.000 1.454 627 H HN 0.531 nan 8.280 nan 0.000 0.503 628 N N 1.529 120.355 118.700 0.210 0.000 2.361 628 N HA 0.058 4.800 4.740 0.004 0.000 0.302 628 N C 0.900 176.244 175.510 -0.276 0.000 1.074 628 N CA -0.297 52.767 53.050 0.023 0.000 0.850 628 N CB 2.465 40.947 38.487 -0.008 0.000 1.228 628 N HN 0.097 nan 8.380 nan 0.000 0.491 629 Q N 1.203 120.550 119.800 -0.755 0.000 2.112 629 Q HA -0.302 4.040 4.340 0.004 0.000 0.206 629 Q C 1.658 177.289 176.000 -0.616 0.000 0.987 629 Q CA 1.887 56.938 55.803 -1.254 0.000 0.858 629 Q CB 0.108 28.227 28.738 -1.031 0.000 0.905 629 Q HN 0.569 nan 8.270 nan 0.000 0.420 630 Q N 0.687 120.258 119.800 -0.381 0.000 2.124 630 Q HA -0.161 4.182 4.340 0.004 0.000 0.202 630 Q C 1.342 177.193 176.000 -0.249 0.000 0.977 630 Q CA 2.077 57.714 55.803 -0.276 0.000 0.850 630 Q CB -0.107 28.534 28.738 -0.161 0.000 0.901 630 Q HN 0.461 nan 8.270 nan 0.000 0.429 631 D N -0.401 119.880 120.400 -0.197 0.000 2.117 631 D HA -0.114 4.528 4.640 0.004 0.000 0.197 631 D C 1.621 177.607 176.300 -0.522 0.000 0.987 631 D CA 1.502 55.410 54.000 -0.154 0.000 0.829 631 D CB -0.390 40.464 40.800 0.090 0.000 0.961 631 D HN 0.390 nan 8.370 nan 0.000 0.460 632 A N 1.121 123.539 122.820 -0.670 0.000 1.902 632 A HA -0.211 4.112 4.320 0.004 0.000 0.217 632 A C 2.057 179.326 177.584 -0.525 0.000 1.181 632 A CA 1.520 52.977 52.037 -0.966 0.000 0.623 632 A CB -0.513 18.274 19.000 -0.355 0.000 0.818 632 A HN 0.234 nan 8.150 nan 0.000 0.443 633 E N -0.055 119.877 120.200 -0.447 0.000 2.072 633 E HA -0.166 4.187 4.350 0.004 0.000 0.191 633 E C 1.647 178.187 176.600 -0.100 0.000 0.985 633 E CA 1.079 57.213 56.400 -0.444 0.000 0.801 633 E CB -0.246 28.879 29.700 -0.958 0.000 0.750 633 E HN 0.534 nan 8.360 nan 0.000 0.452 634 N N 0.906 119.522 118.700 -0.139 0.000 2.223 634 N HA -0.119 4.623 4.740 0.004 0.000 0.185 634 N C 1.563 177.100 175.510 0.045 0.000 1.016 634 N CA 1.210 54.251 53.050 -0.015 0.000 0.863 634 N CB -0.269 38.201 38.487 -0.029 0.000 0.983 634 N HN 0.163 nan 8.380 nan 0.000 0.429 635 A N 0.249 123.056 122.820 -0.022 0.000 1.872 635 A HA -0.049 4.274 4.320 0.004 0.000 0.214 635 A C 2.090 179.813 177.584 0.232 0.000 1.187 635 A CA 0.673 52.815 52.037 0.174 0.000 0.614 635 A CB -0.922 18.127 19.000 0.082 0.000 0.826 635 A HN 0.262 nan 8.150 nan 0.000 0.442 636 F N 0.739 120.713 119.950 0.040 0.000 2.069 636 F HA -0.258 4.272 4.527 0.005 0.000 0.298 636 F C 2.496 178.282 175.800 -0.022 0.000 1.113 636 F CA 2.462 60.489 58.000 0.044 0.000 1.214 636 F CB -0.441 38.629 39.000 0.117 0.000 0.978 636 F HN 0.397 nan 8.300 nan 0.000 0.474 637 Q N 0.324 120.202 119.800 0.130 0.000 2.030 637 Q HA -0.315 4.028 4.340 0.004 0.000 0.204 637 Q C 2.366 178.292 176.000 -0.124 0.000 0.986 637 Q CA 2.212 58.007 55.803 -0.014 0.000 0.843 637 Q CB -0.509 28.364 28.738 0.225 0.000 0.904 637 Q HN 0.696 nan 8.270 nan 0.000 0.420 638 E N -0.543 119.635 120.200 -0.037 0.000 2.049 638 E HA -0.255 4.098 4.350 0.004 0.000 0.198 638 E C 1.780 178.234 176.600 -0.243 0.000 1.007 638 E CA 1.533 57.903 56.400 -0.051 0.000 0.809 638 E CB -0.388 29.375 29.700 0.105 0.000 0.749 638 E HN 0.440 nan 8.360 nan 0.000 0.450 639 F N 1.391 120.966 119.950 -0.626 0.000 2.025 639 F HA -0.264 4.265 4.527 0.004 0.000 0.297 639 F C 2.298 177.694 175.800 -0.674 0.000 1.132 639 F CA 2.371 59.808 58.000 -0.938 0.000 1.191 639 F CB -0.771 37.443 39.000 -1.309 0.000 0.963 639 F HN 0.064 nan 8.300 nan 0.000 0.481 640 V N -1.861 117.616 119.914 -0.727 0.000 2.626 640 V HA -0.164 3.959 4.120 0.004 0.000 0.252 640 V C 1.739 177.589 176.094 -0.407 0.000 1.067 640 V CA 2.073 63.975 62.300 -0.662 0.000 1.081 640 V CB -0.992 30.456 31.823 -0.627 0.000 0.686 640 V HN 0.497 nan 8.190 nan 0.000 0.468 641 E N 1.475 121.475 120.200 -0.333 0.000 2.442 641 E HA -0.017 4.336 4.350 0.004 0.000 0.195 641 E C 2.220 178.715 176.600 -0.175 0.000 1.030 641 E CA 1.010 57.321 56.400 -0.147 0.000 0.869 641 E CB 0.080 29.756 29.700 -0.041 0.000 0.857 641 E HN 0.865 nan 8.360 nan 0.000 0.505 642 S N 0.090 115.604 115.700 -0.310 0.000 2.524 642 S HA 0.034 4.507 4.470 0.004 0.000 0.216 642 S C 0.977 175.363 174.600 -0.357 0.000 0.987 642 S CA -0.264 57.767 58.200 -0.280 0.000 0.909 642 S CB 0.217 63.251 63.200 -0.277 0.000 0.781 642 S HN -0.044 nan 8.310 nan 0.000 0.521 643 Q N 3.067 122.551 119.800 -0.526 0.000 2.373 643 Q HA 0.333 4.675 4.340 0.004 0.000 0.255 643 Q C 0.421 176.290 176.000 -0.218 0.000 0.980 643 Q CA 0.059 55.495 55.803 -0.612 0.000 0.882 643 Q CB 1.051 29.087 28.738 -1.170 0.000 1.249 643 Q HN 0.599 nan 8.270 nan 0.000 0.438 644 S N -0.315 115.298 115.700 -0.144 0.000 2.600 644 S HA 0.094 4.566 4.470 0.004 0.000 0.265 644 S C 1.289 176.000 174.600 0.185 0.000 1.325 644 S CA 0.015 58.230 58.200 0.026 0.000 1.002 644 S CB 0.611 63.829 63.200 0.030 0.000 0.921 644 S HN 0.699 nan 8.310 nan 0.000 0.554 645 T N -1.726 112.957 114.554 0.215 0.000 2.803 645 T HA -0.200 4.153 4.350 0.004 0.000 0.269 645 T C 1.218 176.119 174.700 0.336 0.000 1.052 645 T CA 1.669 63.959 62.100 0.317 0.000 1.136 645 T CB -0.844 68.138 68.868 0.190 0.000 0.864 645 T HN 0.754 nan 8.240 nan 0.000 0.467 646 D N 0.371 120.914 120.400 0.238 0.000 2.178 646 D HA -0.088 4.554 4.640 0.004 0.000 0.201 646 D C 1.601 178.052 176.300 0.251 0.000 0.980 646 D CA 0.566 54.724 54.000 0.264 0.000 0.842 646 D CB -0.487 40.421 40.800 0.181 0.000 0.948 646 D HN 0.464 nan 8.370 nan 0.000 0.472 647 F N -0.332 119.617 119.950 -0.002 0.000 2.171 647 F HA -0.164 4.366 4.527 0.004 0.000 0.300 647 F C 1.428 177.145 175.800 -0.139 0.000 1.090 647 F CA 1.357 59.271 58.000 -0.143 0.000 1.293 647 F CB -0.381 38.374 39.000 -0.409 0.000 1.013 647 F HN 0.023 nan 8.300 nan 0.000 0.486 648 Y N -0.773 119.567 120.300 0.066 0.000 2.220 648 Y HA -0.229 4.324 4.550 0.004 0.000 0.291 648 Y C 2.587 178.595 175.900 0.180 0.000 1.129 648 Y CA 1.572 59.661 58.100 -0.019 0.000 1.161 648 Y CB -1.184 37.395 38.460 0.199 0.000 0.997 648 Y HN 0.329 nan 8.280 nan 0.000 0.522 649 W N 1.288 122.707 121.300 0.197 0.000 2.321 649 W HA -0.269 4.394 4.660 0.004 0.000 0.306 649 W C 1.491 177.999 176.519 -0.018 0.000 1.217 649 W CA 2.243 59.652 57.345 0.107 0.000 1.257 649 W CB -0.543 28.963 29.460 0.077 0.000 1.145 649 W HN 0.038 nan 8.180 nan 0.000 0.509 650 T N 0.809 115.173 114.554 -0.317 0.000 2.720 650 T HA -0.169 4.183 4.350 0.004 0.000 0.268 650 T C 1.906 176.208 174.700 -0.664 0.000 1.037 650 T CA 2.049 63.830 62.100 -0.533 0.000 1.144 650 T CB -1.036 67.632 68.868 -0.333 0.000 0.864 650 T HN 0.382 nan 8.240 nan 0.000 0.444 651 G N 1.673 109.983 108.800 -0.816 0.000 2.440 651 G HA2 -0.168 3.794 3.960 0.004 0.000 0.218 651 G HA3 -0.168 3.794 3.960 0.004 0.000 0.218 651 G C 1.430 176.200 174.900 -0.217 0.000 1.154 651 G CA 0.546 45.223 45.100 -0.706 0.000 0.767 651 G HN 0.389 nan 8.290 nan 0.000 0.552 652 I N 2.393 122.859 120.570 -0.172 0.000 2.233 652 I HA -0.126 4.046 4.170 0.004 0.000 0.243 652 I C 2.520 178.361 176.117 -0.459 0.000 1.093 652 I CA 1.279 62.442 61.300 -0.229 0.000 1.380 652 I CB -1.142 36.778 38.000 -0.133 0.000 1.067 652 I HN 0.382 nan 8.210 nan 0.000 0.413 653 N N 1.463 119.679 118.700 -0.807 0.000 2.453 653 N HA -0.223 4.520 4.740 0.004 0.000 0.183 653 N C 1.539 176.727 175.510 -0.537 0.000 1.041 653 N CA 0.788 53.329 53.050 -0.848 0.000 0.900 653 N CB -0.239 37.423 38.487 -1.375 0.000 0.961 653 N HN 0.496 nan 8.380 nan 0.000 0.443 654 Q N 0.362 119.895 119.800 -0.445 0.000 2.364 654 Q HA 0.039 4.381 4.340 0.004 0.000 0.209 654 Q C 2.094 177.839 176.000 -0.424 0.000 0.977 654 Q CA 0.417 56.015 55.803 -0.342 0.000 0.885 654 Q CB 0.032 28.644 28.738 -0.211 0.000 0.941 654 Q HN 0.494 nan 8.270 nan 0.000 0.464 655 L N 0.105 121.017 121.223 -0.518 0.000 2.042 655 L HA -0.253 4.089 4.340 0.004 0.000 0.210 655 L C 2.189 178.310 176.870 -1.249 0.000 1.076 655 L CA 1.139 55.423 54.840 -0.927 0.000 0.749 655 L CB -0.377 40.990 42.059 -1.152 0.000 0.893 655 L HN 0.302 nan 8.230 nan 0.000 0.432 656 I N -0.522 119.541 120.570 -0.846 0.000 2.226 656 I HA -0.288 3.885 4.170 0.004 0.000 0.245 656 I C 2.785 178.719 176.117 -0.304 0.000 1.100 656 I CA 1.618 62.645 61.300 -0.456 0.000 1.374 656 I CB -0.446 37.403 38.000 -0.252 0.000 1.057 656 I HN 0.389 nan 8.210 nan 0.000 0.413 657 S N 1.024 116.525 115.700 -0.332 0.000 2.383 657 S HA -0.157 4.316 4.470 0.004 0.000 0.227 657 S C 2.116 176.505 174.600 -0.352 0.000 1.026 657 S CA 0.741 58.778 58.200 -0.272 0.000 0.981 657 S CB -0.409 62.645 63.200 -0.243 0.000 0.818 657 S HN 0.392 nan 8.310 nan 0.000 0.472 658 R N -0.304 119.928 120.500 -0.447 0.000 2.073 658 R HA 0.035 4.378 4.340 0.004 0.000 0.229 658 R C 2.214 178.320 176.300 -0.323 0.000 1.120 658 R CA 1.416 57.221 56.100 -0.490 0.000 0.967 658 R CB -0.297 29.751 30.300 -0.420 0.000 0.862 658 R HN 0.481 nan 8.270 nan 0.000 0.436 659 W N 1.302 122.492 121.300 -0.183 0.000 2.338 659 W HA -0.183 4.480 4.660 0.004 0.000 0.304 659 W C 2.228 178.613 176.519 -0.223 0.000 1.212 659 W CA 0.877 58.133 57.345 -0.148 0.000 1.264 659 W CB -0.993 28.401 29.460 -0.110 0.000 1.142 659 W HN 0.196 nan 8.180 nan 0.000 0.512 660 Q N 1.090 120.880 119.800 -0.018 0.000 2.119 660 Q HA -0.178 4.165 4.340 0.004 0.000 0.201 660 Q C 2.060 177.951 176.000 -0.181 0.000 0.972 660 Q CA 1.882 57.631 55.803 -0.090 0.000 0.847 660 Q CB -0.358 28.336 28.738 -0.074 0.000 0.903 660 Q HN -0.076 nan 8.270 nan 0.000 0.433 661 K N -0.476 119.716 120.400 -0.348 0.000 2.097 661 K HA -0.078 4.244 4.320 0.004 0.000 0.205 661 K C 2.118 178.502 176.600 -0.360 0.000 1.050 661 K CA 1.300 57.297 56.287 -0.483 0.000 0.938 661 K CB -1.116 30.775 32.500 -1.015 0.000 0.718 661 K HN 0.407 nan 8.250 nan 0.000 0.442 662 C N -0.568 118.547 119.300 -0.309 0.000 2.429 662 C HA -0.022 4.440 4.460 0.004 0.000 0.277 662 C C 2.384 177.390 174.990 0.026 0.000 1.262 662 C CA 0.868 59.917 59.018 0.052 0.000 1.733 662 C CB -0.841 27.016 27.740 0.195 0.000 2.010 662 C HN 0.310 nan 8.230 nan 0.000 0.483 663 V N 1.410 121.246 119.914 -0.131 0.000 2.295 663 V HA -0.166 3.957 4.120 0.004 0.000 0.246 663 V C 2.264 178.379 176.094 0.036 0.000 1.049 663 V CA 2.554 64.686 62.300 -0.281 0.000 1.024 663 V CB -0.746 30.821 31.823 -0.426 0.000 0.648 663 V HN 0.507 nan 8.190 nan 0.000 0.447 664 D N -0.619 119.782 120.400 0.001 0.000 2.221 664 D HA -0.141 4.501 4.640 0.004 0.000 0.204 664 D C 1.663 178.017 176.300 0.090 0.000 0.982 664 D CA 1.373 55.399 54.000 0.043 0.000 0.857 664 D CB -0.291 40.501 40.800 -0.014 0.000 0.934 664 D HN 0.475 nan 8.370 nan 0.000 0.475 665 C N 0.905 120.272 119.300 0.112 0.000 2.614 665 C HA 0.170 4.633 4.460 0.004 0.000 0.299 665 C C 0.466 175.558 174.990 0.171 0.000 1.293 665 C CA -0.763 58.340 59.018 0.142 0.000 1.713 665 C CB -1.513 26.338 27.740 0.185 0.000 1.890 665 C HN 0.301 nan 8.230 nan 0.000 0.602 666 N N 0.779 119.634 118.700 0.258 0.000 2.735 666 N HA -0.191 4.552 4.740 0.004 0.000 0.248 666 N C 1.069 176.752 175.510 0.287 0.000 1.083 666 N CA 1.523 54.756 53.050 0.304 0.000 0.703 666 N CB -1.397 37.141 38.487 0.084 0.000 1.005 666 N HN 0.881 nan 8.380 nan 0.000 0.550 667 G N -2.628 106.374 108.800 0.337 0.000 2.199 667 G HA2 -0.339 3.623 3.960 0.004 0.000 0.254 667 G HA3 -0.339 3.623 3.960 0.004 0.000 0.254 667 G C 0.377 175.321 174.900 0.074 0.000 0.982 667 G CA 0.597 45.829 45.100 0.220 0.000 0.632 667 G HN 0.607 nan 8.290 nan 0.000 0.529 668 S N -0.400 115.338 115.700 0.063 0.000 2.617 668 S HA 0.546 5.018 4.470 0.004 0.000 0.259 668 S C 0.464 175.060 174.600 -0.006 0.000 1.301 668 S CA -0.447 57.723 58.200 -0.050 0.000 0.984 668 S CB 0.405 63.612 63.200 0.012 0.000 0.954 668 S HN 0.329 nan 8.310 nan 0.000 0.572 669 Y N 0.549 120.863 120.300 0.022 0.000 2.426 669 Y HA 0.162 4.714 4.550 0.004 0.000 0.344 669 Y C 1.057 176.930 175.900 -0.044 0.000 1.256 669 Y CA -0.186 57.834 58.100 -0.133 0.000 1.451 669 Y CB 0.233 38.583 38.460 -0.184 0.000 1.342 669 Y HN 0.696 nan 8.280 nan 0.000 0.600 670 F N -1.650 118.408 119.950 0.180 0.000 2.856 670 F HA 0.383 4.912 4.527 0.004 0.000 0.338 670 F C -0.885 174.938 175.800 0.038 0.000 1.100 670 F CA -0.683 57.364 58.000 0.079 0.000 1.150 670 F CB 0.348 39.376 39.000 0.046 0.000 1.101 670 F HN 0.354 nan 8.300 nan 0.000 0.548 671 D N 0.000 120.287 120.400 -0.189 0.000 6.856 671 D HA 0.000 4.643 4.640 0.004 0.000 0.175 671 D CA 0.000 53.932 54.000 -0.113 0.000 0.868 671 D CB 0.000 40.780 40.800 -0.034 0.000 0.688 671 D HN 0.000 nan 8.370 nan 0.000 0.683