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 2pqf_1_A DATA FIRST_RESID 495 DATA SEQUENCE DPGFQKITLS SSSEEYQKVW NLFNRTLPFY FVQKIERVQN LALWEVYQWQ DATA SEQUENCE KGQXQKQNGG KAVDERQLFH GTSAIFVDAI CQQNFDWRVC GVHGTSYGKG DATA SEQUENCE SYFARDAAYS HHYSKSDTQT HTXFLARVLV GEFVRGNASF VRPPAKEGWX DATA SEQUENCE XAFYDSCVNS VSDPSIFVIF EKHQVYPEYV IQYTTSS 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 495 D HA 0.000 nan 4.640 nan 0.000 0.175 495 D C 0.000 176.290 176.300 -0.017 0.000 2.045 495 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 495 D CB 0.000 40.775 40.800 -0.041 0.000 0.688 496 P HA 0.280 nan 4.420 nan 0.000 0.234 496 P C 1.407 178.777 177.300 0.117 0.000 1.167 496 P CA 2.145 65.242 63.100 -0.005 0.000 0.763 496 P CB 0.215 31.812 31.700 -0.172 0.000 0.835 497 G N 0.309 109.149 108.800 0.067 0.000 2.141 497 G HA2 -0.186 3.774 3.960 0.000 0.000 0.242 497 G HA3 -0.186 3.774 3.960 0.000 0.000 0.242 497 G C -0.137 174.914 174.900 0.251 0.000 0.982 497 G CA 0.054 45.239 45.100 0.142 0.000 0.662 497 G HN 0.641 nan 8.290 nan 0.000 0.527 498 F N -1.645 118.322 119.950 0.028 0.000 2.703 498 F HA 0.793 5.321 4.527 0.000 0.000 0.308 498 F C -0.941 174.874 175.800 0.024 0.000 1.126 498 F CA -1.559 56.460 58.000 0.031 0.000 0.959 498 F CB 0.817 39.834 39.000 0.028 0.000 1.297 498 F HN 0.086 nan 8.300 nan 0.000 0.441 499 Q N 1.555 121.395 119.800 0.068 0.000 2.458 499 Q HA 0.624 4.964 4.340 0.000 0.000 0.282 499 Q C -1.677 174.431 176.000 0.180 0.000 1.106 499 Q CA -1.053 54.734 55.803 -0.027 0.000 0.814 499 Q CB 2.686 31.407 28.738 -0.028 0.000 1.425 499 Q HN 0.616 nan 8.270 nan 0.000 0.437 500 K N 1.244 121.717 120.400 0.122 0.000 2.502 500 K HA 0.529 4.849 4.320 0.000 0.000 0.254 500 K C -1.071 175.581 176.600 0.086 0.000 0.947 500 K CA -0.594 55.778 56.287 0.142 0.000 0.834 500 K CB 1.359 33.963 32.500 0.174 0.000 1.112 500 K HN 0.434 nan 8.250 nan 0.000 0.427 501 I N 3.095 123.719 120.570 0.089 0.000 2.354 501 I HA 0.140 4.311 4.170 0.000 0.000 0.286 501 I C 0.264 176.442 176.117 0.102 0.000 1.007 501 I CA -0.553 60.792 61.300 0.076 0.000 1.167 501 I CB 1.276 39.316 38.000 0.067 0.000 1.320 501 I HN 0.511 nan 8.210 nan 0.000 0.458 502 T N 7.467 122.074 114.554 0.088 0.000 2.888 502 T HA 0.363 4.713 4.350 0.000 0.000 0.301 502 T C 0.469 175.238 174.700 0.114 0.000 1.001 502 T CA -0.092 62.070 62.100 0.104 0.000 1.147 502 T CB 0.335 69.250 68.868 0.077 0.000 0.931 502 T HN 0.258 nan 8.240 nan 0.000 0.541 503 L N 2.516 123.840 121.223 0.168 0.000 2.325 503 L HA 0.423 4.763 4.340 0.000 0.000 0.279 503 L C 0.980 177.919 176.870 0.114 0.000 1.054 503 L CA -0.863 54.083 54.840 0.176 0.000 0.804 503 L CB 1.289 43.510 42.059 0.271 0.000 1.200 503 L HN 0.547 nan 8.230 nan 0.000 0.436 504 S N 0.627 116.339 115.700 0.020 0.000 2.537 504 S HA -0.015 4.455 4.470 0.000 0.000 0.286 504 S C 1.281 175.689 174.600 -0.319 0.000 1.299 504 S CA -0.180 57.955 58.200 -0.109 0.000 1.067 504 S CB 0.680 63.837 63.200 -0.071 0.000 0.864 504 S HN 0.771 nan 8.310 nan 0.000 0.494 505 S N 3.061 118.389 115.700 -0.620 0.000 2.555 505 S HA -0.058 4.413 4.470 0.000 0.000 0.230 505 S C 1.545 175.812 174.600 -0.555 0.000 0.978 505 S CA 0.700 58.193 58.200 -1.178 0.000 0.934 505 S CB -0.394 62.202 63.200 -1.008 0.000 0.766 505 S HN 0.857 nan 8.310 nan 0.000 0.533 506 S N 1.299 116.821 115.700 -0.296 0.000 2.548 506 S HA 0.175 4.645 4.470 0.000 0.000 0.215 506 S C 0.805 175.354 174.600 -0.084 0.000 0.976 506 S CA -0.079 58.023 58.200 -0.162 0.000 0.908 506 S CB -0.509 62.619 63.200 -0.119 0.000 0.781 506 S HN 0.625 nan 8.310 nan 0.000 0.519 507 S N 1.865 117.531 115.700 -0.058 0.000 2.565 507 S HA 0.231 4.701 4.470 0.000 0.000 0.276 507 S C 1.020 175.657 174.600 0.062 0.000 1.326 507 S CA -0.390 57.820 58.200 0.017 0.000 1.045 507 S CB 0.935 64.165 63.200 0.051 0.000 0.918 507 S HN 0.574 nan 8.310 nan 0.000 0.505 508 E N 1.553 121.786 120.200 0.055 0.000 2.150 508 E HA -0.247 4.103 4.350 0.000 0.000 0.193 508 E C 1.632 178.282 176.600 0.083 0.000 0.985 508 E CA 1.169 57.608 56.400 0.065 0.000 0.814 508 E CB -0.308 29.421 29.700 0.048 0.000 0.752 508 E HN 0.904 nan 8.360 nan 0.000 0.466 509 E N 0.737 120.989 120.200 0.085 0.000 2.038 509 E HA -0.274 4.076 4.350 0.000 0.000 0.195 509 E C 1.968 178.589 176.600 0.035 0.000 1.000 509 E CA 1.282 57.724 56.400 0.071 0.000 0.803 509 E CB -0.326 29.438 29.700 0.105 0.000 0.750 509 E HN 0.443 nan 8.360 nan 0.000 0.448 510 Y N 1.147 121.426 120.300 -0.035 0.000 2.114 510 Y HA -0.296 4.254 4.550 0.000 0.000 0.282 510 Y C 2.444 178.353 175.900 0.015 0.000 1.165 510 Y CA 2.129 60.206 58.100 -0.038 0.000 1.148 510 Y CB -0.033 38.413 38.460 -0.023 0.000 0.972 510 Y HN 0.106 nan 8.280 nan 0.000 0.504 511 Q N 0.577 120.551 119.800 0.290 0.000 2.124 511 Q HA -0.194 4.147 4.340 0.000 0.000 0.202 511 Q C 2.136 178.255 176.000 0.198 0.000 0.977 511 Q CA 1.624 57.578 55.803 0.252 0.000 0.850 511 Q CB -0.240 28.590 28.738 0.153 0.000 0.901 511 Q HN 0.581 nan 8.270 nan 0.000 0.429 512 K N -0.073 120.386 120.400 0.097 0.000 2.026 512 K HA -0.096 4.224 4.320 0.000 0.000 0.208 512 K C 2.199 178.813 176.600 0.024 0.000 1.048 512 K CA 1.275 57.599 56.287 0.062 0.000 0.929 512 K CB -0.054 32.465 32.500 0.032 0.000 0.713 512 K HN 0.020 nan 8.250 nan 0.000 0.439 513 V N 0.078 119.931 119.914 -0.101 0.000 2.307 513 V HA -0.235 3.886 4.120 0.000 0.000 0.245 513 V C 1.935 178.024 176.094 -0.007 0.000 1.045 513 V CA 1.732 63.936 62.300 -0.160 0.000 1.024 513 V CB -0.563 30.966 31.823 -0.489 0.000 0.651 513 V HN 0.477 nan 8.190 nan 0.000 0.449 514 W N 1.556 122.713 121.300 -0.239 0.000 2.335 514 W HA -0.202 4.458 4.660 0.000 0.000 0.311 514 W C 2.432 178.971 176.519 0.033 0.000 1.213 514 W CA 2.008 59.269 57.345 -0.140 0.000 1.274 514 W CB -0.339 29.032 29.460 -0.148 0.000 1.148 514 W HN 0.220 nan 8.180 nan 0.000 0.498 515 N N 0.483 119.368 118.700 0.307 0.000 2.094 515 N HA -0.220 4.521 4.740 0.000 0.000 0.191 515 N C 1.784 177.276 175.510 -0.029 0.000 1.023 515 N CA 2.177 55.309 53.050 0.135 0.000 0.857 515 N CB -1.012 37.599 38.487 0.208 0.000 1.013 515 N HN 0.295 nan 8.380 nan 0.000 0.426 516 L N -0.505 120.753 121.223 0.059 0.000 2.056 516 L HA -0.126 4.215 4.340 0.000 0.000 0.207 516 L C 2.229 179.177 176.870 0.130 0.000 1.078 516 L CA 0.857 55.773 54.840 0.127 0.000 0.749 516 L CB -0.453 41.733 42.059 0.212 0.000 0.901 516 L HN 0.055 nan 8.230 nan 0.000 0.433 517 F N 1.297 121.200 119.950 -0.078 0.000 2.075 517 F HA -0.290 4.237 4.527 0.000 0.000 0.297 517 F C 2.395 177.873 175.800 -0.536 0.000 1.113 517 F CA 2.149 59.924 58.000 -0.375 0.000 1.218 517 F CB -0.306 38.465 39.000 -0.382 0.000 0.984 517 F HN 0.103 nan 8.300 nan 0.000 0.472 518 N N 0.178 118.559 118.700 -0.532 0.000 2.289 518 N HA -0.189 4.551 4.740 0.000 0.000 0.184 518 N C 1.963 177.129 175.510 -0.573 0.000 1.016 518 N CA 1.042 53.635 53.050 -0.762 0.000 0.872 518 N CB -0.231 37.488 38.487 -1.280 0.000 0.973 518 N HN 0.233 nan 8.380 nan 0.000 0.433 519 R N -1.260 119.003 120.500 -0.395 0.000 2.140 519 R HA -0.151 4.189 4.340 0.000 0.000 0.250 519 R C 1.317 177.425 176.300 -0.320 0.000 1.150 519 R CA 2.089 58.026 56.100 -0.273 0.000 0.966 519 R CB -0.315 29.897 30.300 -0.147 0.000 0.869 519 R HN 0.543 nan 8.270 nan 0.000 0.445 520 T N -4.151 110.149 114.554 -0.424 0.000 3.004 520 T HA 0.256 4.607 4.350 0.000 0.000 0.266 520 T C 0.656 175.003 174.700 -0.589 0.000 0.986 520 T CA -0.308 61.542 62.100 -0.416 0.000 0.902 520 T CB 0.510 69.195 68.868 -0.305 0.000 1.118 520 T HN -0.001 nan 8.240 nan 0.000 0.522 521 L N 2.522 123.236 121.223 -0.849 0.000 2.784 521 L HA 0.398 4.738 4.340 0.000 0.000 0.241 521 L C -1.946 174.408 176.870 -0.860 0.000 1.352 521 L CA -1.887 52.350 54.840 -1.005 0.000 0.911 521 L CB 1.429 42.636 42.059 -1.420 0.000 1.227 521 L HN -0.009 nan 8.230 nan 0.000 0.501 522 P HA -0.026 nan 4.420 nan 0.000 0.241 522 P C 0.743 177.511 177.300 -0.887 0.000 1.191 522 P CA 0.796 63.377 63.100 -0.865 0.000 0.771 522 P CB 0.127 31.222 31.700 -1.008 0.000 0.929 523 F N -2.403 117.303 119.950 -0.407 0.000 2.653 523 F HA 0.256 4.784 4.527 0.000 0.000 0.304 523 F C 0.970 176.628 175.800 -0.237 0.000 1.092 523 F CA -0.464 57.351 58.000 -0.310 0.000 1.279 523 F CB -0.260 38.604 39.000 -0.227 0.000 1.044 523 F HN -0.202 nan 8.300 nan 0.000 0.564 524 Y N -0.601 119.528 120.300 -0.286 0.000 2.545 524 Y HA 0.536 5.086 4.550 0.000 0.000 0.324 524 Y C -0.579 175.126 175.900 -0.326 0.000 1.220 524 Y CA -2.568 55.447 58.100 -0.141 0.000 1.290 524 Y CB 0.441 38.972 38.460 0.118 0.000 1.355 524 Y HN -0.273 nan 8.280 nan 0.000 0.516 525 F N -0.020 120.211 119.950 0.467 0.000 2.500 525 F HA 0.414 4.941 4.527 0.000 0.000 0.349 525 F C -0.410 175.577 175.800 0.311 0.000 1.127 525 F CA -0.997 57.214 58.000 0.352 0.000 0.998 525 F CB 1.098 40.252 39.000 0.256 0.000 1.237 525 F HN -0.088 nan 8.300 nan 0.000 0.439 526 V N 4.624 124.780 119.914 0.403 0.000 2.521 526 V HA 0.009 4.129 4.120 0.000 0.000 0.286 526 V C 0.744 177.018 176.094 0.300 0.000 1.034 526 V CA 0.428 62.871 62.300 0.238 0.000 1.045 526 V CB 1.091 33.024 31.823 0.184 0.000 0.974 526 V HN 0.865 nan 8.190 nan 0.000 0.480 527 Q N 3.386 123.320 119.800 0.224 0.000 2.226 527 Q HA 0.206 4.546 4.340 0.000 0.000 0.199 527 Q C 0.700 176.803 176.000 0.171 0.000 0.945 527 Q CA 0.643 56.554 55.803 0.180 0.000 0.861 527 Q CB 0.735 29.549 28.738 0.127 0.000 0.953 527 Q HN 0.665 nan 8.270 nan 0.000 0.490 528 K N 0.163 120.663 120.400 0.167 0.000 2.568 528 K HA 0.495 4.815 4.320 0.000 0.000 0.273 528 K C -1.933 174.755 176.600 0.147 0.000 0.951 528 K CA -0.410 55.982 56.287 0.174 0.000 0.854 528 K CB 1.825 34.392 32.500 0.112 0.000 1.424 528 K HN -0.048 nan 8.250 nan 0.000 0.427 529 I N 2.523 123.206 120.570 0.188 0.000 2.534 529 I HA 0.274 4.444 4.170 0.000 0.000 0.288 529 I C -1.092 175.131 176.117 0.177 0.000 1.077 529 I CA -0.621 60.742 61.300 0.105 0.000 1.051 529 I CB 2.298 40.240 38.000 -0.095 0.000 1.234 529 I HN 0.534 nan 8.210 nan 0.000 0.425 530 E N 5.210 125.518 120.200 0.179 0.000 2.210 530 E HA 0.392 4.742 4.350 0.000 0.000 0.266 530 E C -0.752 176.002 176.600 0.256 0.000 0.883 530 E CA -0.971 55.541 56.400 0.185 0.000 0.761 530 E CB 2.604 32.372 29.700 0.114 0.000 1.156 530 E HN 0.368 nan 8.360 nan 0.000 0.412 531 R N 2.940 123.587 120.500 0.244 0.000 2.316 531 R HA 0.157 4.498 4.340 0.000 0.000 0.314 531 R C -0.712 175.597 176.300 0.015 0.000 1.069 531 R CA -0.268 55.879 56.100 0.079 0.000 0.959 531 R CB 0.505 30.878 30.300 0.123 0.000 0.987 531 R HN 0.305 nan 8.270 nan 0.000 0.446 532 V N 5.732 125.605 119.914 -0.067 0.000 2.488 532 V HA 0.094 4.214 4.120 0.000 0.000 0.277 532 V C 0.216 176.360 176.094 0.084 0.000 1.046 532 V CA 0.024 62.340 62.300 0.028 0.000 0.986 532 V CB 1.238 33.040 31.823 -0.036 0.000 0.989 532 V HN 0.749 nan 8.190 nan 0.000 0.475 533 Q N 4.143 124.031 119.800 0.147 0.000 2.401 533 Q HA 0.387 4.728 4.340 0.000 0.000 0.260 533 Q C -0.694 175.439 176.000 0.222 0.000 1.034 533 Q CA -0.338 55.554 55.803 0.148 0.000 0.737 533 Q CB 1.389 30.171 28.738 0.074 0.000 1.227 533 Q HN 0.673 nan 8.270 nan 0.000 0.488 534 N N 3.773 122.651 118.700 0.296 0.000 2.577 534 N HA 0.204 4.945 4.740 0.000 0.000 0.275 534 N C 0.148 175.849 175.510 0.319 0.000 1.091 534 N CA -0.122 53.103 53.050 0.292 0.000 0.843 534 N CB 1.138 39.764 38.487 0.231 0.000 1.295 534 N HN 0.585 nan 8.380 nan 0.000 0.530 535 L N 1.870 123.215 121.223 0.204 0.000 2.046 535 L HA -0.126 4.214 4.340 0.000 0.000 0.208 535 L C 2.228 179.234 176.870 0.226 0.000 1.077 535 L CA 1.675 56.627 54.840 0.188 0.000 0.747 535 L CB -0.171 41.955 42.059 0.112 0.000 0.896 535 L HN 0.589 nan 8.230 nan 0.000 0.432 536 A N -0.143 122.787 122.820 0.183 0.000 1.898 536 A HA -0.152 4.168 4.320 0.000 0.000 0.216 536 A C 2.196 179.886 177.584 0.177 0.000 1.181 536 A CA 1.270 53.393 52.037 0.144 0.000 0.620 536 A CB -0.584 18.477 19.000 0.102 0.000 0.819 536 A HN 0.369 nan 8.150 nan 0.000 0.442 537 L N -1.835 119.541 121.223 0.255 0.000 2.093 537 L HA -0.176 4.164 4.340 0.000 0.000 0.208 537 L C 2.623 179.747 176.870 0.423 0.000 1.085 537 L CA 1.182 56.212 54.840 0.317 0.000 0.755 537 L CB -0.539 41.700 42.059 0.300 0.000 0.904 537 L HN 0.774 nan 8.230 nan 0.000 0.435 538 W N 1.824 123.241 121.300 0.195 0.000 2.355 538 W HA -0.212 4.448 4.660 0.000 0.000 0.309 538 W C 2.109 178.655 176.519 0.045 0.000 1.206 538 W CA 1.796 59.073 57.345 -0.113 0.000 1.284 538 W CB -0.010 29.261 29.460 -0.316 0.000 1.145 538 W HN 0.231 nan 8.180 nan 0.000 0.502 539 E N -0.053 120.245 120.200 0.162 0.000 2.051 539 E HA -0.238 4.112 4.350 0.000 0.000 0.192 539 E C 2.082 178.695 176.600 0.022 0.000 0.991 539 E CA 1.669 58.114 56.400 0.074 0.000 0.799 539 E CB -0.603 29.156 29.700 0.099 0.000 0.748 539 E HN 0.045 nan 8.360 nan 0.000 0.449 540 V N 0.305 120.224 119.914 0.008 0.000 2.427 540 V HA -0.245 3.875 4.120 0.000 0.000 0.248 540 V C 1.934 178.039 176.094 0.018 0.000 1.051 540 V CA 1.748 63.997 62.300 -0.084 0.000 1.048 540 V CB -0.329 31.312 31.823 -0.303 0.000 0.666 540 V HN 0.357 nan 8.190 nan 0.000 0.456 541 Y N 0.349 120.600 120.300 -0.082 0.000 2.145 541 Y HA -0.240 4.311 4.550 0.000 0.000 0.286 541 Y C 2.624 178.382 175.900 -0.236 0.000 1.145 541 Y CA 2.146 60.175 58.100 -0.118 0.000 1.148 541 Y CB -0.113 38.250 38.460 -0.162 0.000 0.981 541 Y HN 0.236 nan 8.280 nan 0.000 0.507 542 Q N -0.902 118.738 119.800 -0.266 0.000 2.119 542 Q HA -0.232 4.108 4.340 0.000 0.000 0.201 542 Q C 2.021 177.910 176.000 -0.184 0.000 0.972 542 Q CA 1.710 57.307 55.803 -0.344 0.000 0.847 542 Q CB -0.937 27.563 28.738 -0.396 0.000 0.903 542 Q HN 0.768 nan 8.270 nan 0.000 0.433 543 W N 1.788 122.951 121.300 -0.229 0.000 2.381 543 W HA -0.233 4.427 4.660 0.001 0.000 0.301 543 W C 2.403 178.816 176.519 -0.176 0.000 1.205 543 W CA 1.913 59.155 57.345 -0.172 0.000 1.285 543 W CB -0.067 29.305 29.460 -0.148 0.000 1.133 543 W HN 0.183 nan 8.180 nan 0.000 0.521 544 Q N 1.203 120.982 119.800 -0.035 0.000 2.084 544 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 544 Q C 2.211 178.008 176.000 -0.337 0.000 0.978 544 Q CA 2.552 58.253 55.803 -0.170 0.000 0.844 544 Q CB -0.572 28.152 28.738 -0.024 0.000 0.898 544 Q HN 0.337 nan 8.270 nan 0.000 0.426 545 K N -0.965 119.188 120.400 -0.411 0.000 2.032 545 K HA -0.133 4.187 4.320 0.000 0.000 0.209 545 K C 1.967 178.375 176.600 -0.319 0.000 1.048 545 K CA 1.529 57.583 56.287 -0.389 0.000 0.927 545 K CB -0.763 31.464 32.500 -0.456 0.000 0.712 545 K HN 0.369 nan 8.250 nan 0.000 0.441 546 G N 1.353 109.941 108.800 -0.353 0.000 2.469 546 G HA2 -0.225 3.735 3.960 0.000 0.000 0.219 546 G HA3 -0.225 3.735 3.960 0.000 0.000 0.219 546 G C 0.745 175.407 174.900 -0.397 0.000 1.150 546 G CA 0.486 45.375 45.100 -0.350 0.000 0.763 546 G HN 0.315 nan 8.290 nan 0.000 0.561 550 K N 1.009 121.338 120.400 -0.119 0.000 2.211 550 K HA -0.051 4.269 4.320 0.000 0.000 0.203 550 K C 1.079 177.641 176.600 -0.065 0.000 1.050 550 K CA 1.167 57.397 56.287 -0.095 0.000 0.945 550 K CB 0.181 32.611 32.500 -0.118 0.000 0.732 550 K HN 0.160 nan 8.250 nan 0.000 0.451 551 Q N -0.368 119.397 119.800 -0.058 0.000 2.198 551 Q HA 0.091 4.432 4.340 0.000 0.000 0.209 551 Q C 0.597 176.601 176.000 0.007 0.000 0.848 551 Q CA -0.160 55.632 55.803 -0.019 0.000 0.974 551 Q CB 0.574 29.303 28.738 -0.016 0.000 1.115 551 Q HN 0.079 nan 8.270 nan 0.000 0.494 552 N N 0.268 118.961 118.700 -0.012 0.000 2.336 552 N HA 0.037 4.777 4.740 0.000 0.000 0.189 552 N C 0.617 176.137 175.510 0.015 0.000 1.113 552 N CA 0.700 53.749 53.050 -0.001 0.000 0.858 552 N CB 0.546 39.016 38.487 -0.029 0.000 0.970 552 N HN 0.353 nan 8.380 nan 0.000 0.471 553 G N -0.030 108.773 108.800 0.005 0.000 2.249 553 G HA2 -0.211 3.749 3.960 0.000 0.000 0.273 553 G HA3 -0.211 3.749 3.960 0.000 0.000 0.273 553 G C 0.934 175.823 174.900 -0.018 0.000 1.036 553 G CA 0.596 45.690 45.100 -0.010 0.000 0.824 553 G HN 0.877 nan 8.290 nan 0.000 0.504 554 G N -1.540 107.246 108.800 -0.023 0.000 2.179 554 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 554 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 554 G C 0.506 175.392 174.900 -0.022 0.000 0.977 554 G CA 1.214 46.299 45.100 -0.025 0.000 0.641 554 G HN 0.974 nan 8.290 nan 0.000 0.533 555 K N 0.842 121.231 120.400 -0.018 0.000 2.202 555 K HA 0.606 4.926 4.320 0.000 0.000 0.264 555 K C 1.018 177.603 176.600 -0.025 0.000 1.010 555 K CA 0.081 56.358 56.287 -0.017 0.000 0.940 555 K CB 0.791 33.283 32.500 -0.013 0.000 0.983 555 K HN 0.519 nan 8.250 nan 0.000 0.475 556 A N 1.874 124.681 122.820 -0.022 0.000 2.462 556 A HA 0.130 4.450 4.320 0.000 0.000 0.243 556 A C -0.121 177.444 177.584 -0.032 0.000 1.076 556 A CA -0.457 51.564 52.037 -0.026 0.000 0.773 556 A CB 0.272 19.262 19.000 -0.015 0.000 1.010 556 A HN 0.460 nan 8.150 nan 0.000 0.493 557 V N 3.454 123.340 119.914 -0.046 0.000 2.470 557 V HA 0.029 4.150 4.120 0.000 0.000 0.276 557 V C 0.555 176.629 176.094 -0.034 0.000 1.040 557 V CA -0.249 62.020 62.300 -0.053 0.000 1.008 557 V CB 0.727 32.495 31.823 -0.092 0.000 0.990 557 V HN 0.907 nan 8.190 nan 0.000 0.477 558 D N 4.845 125.237 120.400 -0.013 0.000 2.382 558 D HA 0.080 4.720 4.640 0.000 0.000 0.259 558 D C -0.022 176.271 176.300 -0.011 0.000 1.224 558 D CA 0.387 54.397 54.000 0.017 0.000 0.894 558 D CB 0.511 41.358 40.800 0.078 0.000 1.127 558 D HN 0.773 nan 8.370 nan 0.000 0.487 559 E N 3.878 124.065 120.200 -0.022 0.000 2.241 559 E HA 0.377 4.727 4.350 0.000 0.000 0.263 559 E C -0.821 175.748 176.600 -0.052 0.000 0.882 559 E CA -0.781 55.599 56.400 -0.034 0.000 0.769 559 E CB 1.016 30.715 29.700 -0.002 0.000 1.185 559 E HN 0.358 nan 8.360 nan 0.000 0.415 560 R N 3.001 123.429 120.500 -0.121 0.000 2.807 560 R HA 0.334 4.674 4.340 0.000 0.000 0.276 560 R C -0.802 175.405 176.300 -0.156 0.000 0.979 560 R CA -0.982 55.025 56.100 -0.156 0.000 0.928 560 R CB 1.967 32.096 30.300 -0.286 0.000 1.191 560 R HN 0.493 nan 8.270 nan 0.000 0.471 561 Q N 2.157 121.883 119.800 -0.124 0.000 2.390 561 Q HA 0.376 4.716 4.340 0.000 0.000 0.249 561 Q C -0.770 175.084 176.000 -0.243 0.000 0.996 561 Q CA -0.114 55.600 55.803 -0.148 0.000 0.899 561 Q CB 1.001 29.686 28.738 -0.090 0.000 1.216 561 Q HN 0.276 nan 8.270 nan 0.000 0.465 562 L N 1.975 123.040 121.223 -0.263 0.000 2.319 562 L HA 0.592 4.932 4.340 0.000 0.000 0.267 562 L C -0.613 176.165 176.870 -0.152 0.000 1.011 562 L CA -1.011 53.720 54.840 -0.181 0.000 0.818 562 L CB 1.135 43.127 42.059 -0.111 0.000 1.316 562 L HN 0.441 nan 8.230 nan 0.000 0.432 563 F N -0.480 119.624 119.950 0.256 0.000 2.397 563 F HA 0.369 4.896 4.527 0.000 0.000 0.331 563 F C 0.049 176.083 175.800 0.390 0.000 1.090 563 F CA -0.286 57.908 58.000 0.322 0.000 1.065 563 F CB 0.954 40.108 39.000 0.257 0.000 1.184 563 F HN 0.368 nan 8.300 nan 0.000 0.499 564 H N 0.665 120.039 119.070 0.507 0.000 3.078 564 H HA 0.469 5.025 4.556 0.000 0.000 0.319 564 H C -0.148 175.443 175.328 0.439 0.000 0.995 564 H CA -0.583 55.646 56.048 0.301 0.000 1.417 564 H CB 0.862 30.655 29.762 0.051 0.000 1.598 564 H HN 0.761 nan 8.280 nan 0.000 0.515 565 G N 3.250 112.135 108.800 0.142 0.000 2.364 565 G HA2 0.421 4.381 3.960 0.000 0.000 0.267 565 G HA3 0.421 4.381 3.960 0.000 0.000 0.267 565 G C -0.453 174.554 174.900 0.179 0.000 1.233 565 G CA 0.072 45.329 45.100 0.262 0.000 0.885 565 G HN 0.594 nan 8.290 nan 0.000 0.490 566 T N 0.368 115.151 114.554 0.381 0.000 2.816 566 T HA 0.579 4.929 4.350 0.000 0.000 0.299 566 T C 0.135 175.065 174.700 0.383 0.000 1.230 566 T CA -0.495 61.853 62.100 0.414 0.000 1.007 566 T CB 1.249 70.472 68.868 0.592 0.000 1.289 566 T HN 0.485 nan 8.240 nan 0.000 0.508 567 S N 1.200 117.149 115.700 0.416 0.000 2.601 567 S HA 0.496 4.966 4.470 0.000 0.000 0.271 567 S C 1.582 176.302 174.600 0.200 0.000 1.305 567 S CA -0.162 58.180 58.200 0.236 0.000 1.022 567 S CB 1.209 64.498 63.200 0.148 0.000 0.940 567 S HN 0.866 nan 8.310 nan 0.000 0.525 568 A N 1.731 124.595 122.820 0.073 0.000 2.019 568 A HA -0.064 4.256 4.320 0.000 0.000 0.219 568 A C 1.764 179.355 177.584 0.011 0.000 1.164 568 A CA 0.968 53.035 52.037 0.050 0.000 0.644 568 A CB -0.742 18.254 19.000 -0.006 0.000 0.805 568 A HN 0.877 nan 8.150 nan 0.000 0.449 569 I N -1.704 118.797 120.570 -0.114 0.000 2.423 569 I HA -0.219 3.951 4.170 0.000 0.000 0.254 569 I C 1.190 177.167 176.117 -0.234 0.000 1.151 569 I CA 1.357 62.504 61.300 -0.255 0.000 1.421 569 I CB -0.054 37.662 38.000 -0.474 0.000 1.079 569 I HN 0.341 nan 8.210 nan 0.000 0.431 570 F N -0.884 119.120 119.950 0.091 0.000 2.727 570 F HA 0.097 4.624 4.527 0.000 0.000 0.302 570 F C 1.857 177.720 175.800 0.105 0.000 1.097 570 F CA 0.093 58.144 58.000 0.085 0.000 1.330 570 F CB -0.530 38.536 39.000 0.110 0.000 1.084 570 F HN -0.165 nan 8.300 nan 0.000 0.578 571 V N -0.026 120.061 119.914 0.289 0.000 2.295 571 V HA -0.269 3.851 4.120 0.000 0.000 0.246 571 V C 1.925 178.131 176.094 0.186 0.000 1.049 571 V CA 2.104 64.599 62.300 0.325 0.000 1.024 571 V CB -0.311 31.622 31.823 0.184 0.000 0.648 571 V HN 0.158 nan 8.190 nan 0.000 0.447 572 D N -0.023 120.438 120.400 0.102 0.000 2.183 572 D HA -0.024 4.617 4.640 0.000 0.000 0.203 572 D C 2.185 178.392 176.300 -0.156 0.000 0.969 572 D CA 1.326 55.330 54.000 0.006 0.000 0.842 572 D CB -0.293 40.616 40.800 0.183 0.000 0.957 572 D HN 0.393 nan 8.370 nan 0.000 0.484 573 A N 0.536 123.335 122.820 -0.035 0.000 1.908 573 A HA -0.166 4.155 4.320 0.000 0.000 0.218 573 A C 2.291 179.747 177.584 -0.213 0.000 1.181 573 A CA 1.028 53.025 52.037 -0.066 0.000 0.627 573 A CB -0.727 18.308 19.000 0.058 0.000 0.818 573 A HN 0.219 nan 8.150 nan 0.000 0.445 574 I N -0.789 119.619 120.570 -0.269 0.000 2.252 574 I HA -0.285 3.885 4.170 0.000 0.000 0.245 574 I C 2.349 178.099 176.117 -0.612 0.000 1.102 574 I CA 0.979 61.922 61.300 -0.595 0.000 1.385 574 I CB -0.341 37.063 38.000 -0.993 0.000 1.064 574 I HN 0.367 nan 8.210 nan 0.000 0.414 575 C N -0.151 118.841 119.300 -0.513 0.000 2.432 575 C HA -0.145 4.316 4.460 0.000 0.000 0.280 575 C C 2.757 177.296 174.990 -0.753 0.000 1.353 575 C CA 0.892 59.527 59.018 -0.637 0.000 1.766 575 C CB -0.971 26.294 27.740 -0.792 0.000 1.924 575 C HN 0.547 nan 8.230 nan 0.000 0.509 576 Q N -0.204 119.177 119.800 -0.698 0.000 2.200 576 Q HA -0.044 4.297 4.340 0.000 0.000 0.197 576 Q C 1.687 177.583 176.000 -0.172 0.000 0.953 576 Q CA 1.021 56.609 55.803 -0.357 0.000 0.851 576 Q CB 0.133 28.752 28.738 -0.197 0.000 0.938 576 Q HN 0.683 nan 8.270 nan 0.000 0.488 577 Q N -0.239 119.443 119.800 -0.196 0.000 2.189 577 Q HA 0.209 4.549 4.340 0.000 0.000 0.223 577 Q C -0.660 175.255 176.000 -0.142 0.000 0.828 577 Q CA -0.307 55.425 55.803 -0.119 0.000 0.967 577 Q CB 1.035 29.718 28.738 -0.091 0.000 1.139 577 Q HN 0.182 nan 8.270 nan 0.000 0.497 578 N N -0.052 118.490 118.700 -0.264 0.000 6.033 578 N HA -0.180 4.560 4.740 0.000 0.000 0.394 578 N C -1.131 174.164 175.510 -0.359 0.000 1.156 578 N CA 0.343 53.207 53.050 -0.310 0.000 2.206 578 N CB -0.439 38.017 38.487 -0.051 0.000 0.665 578 N HN 0.094 nan 8.380 nan 0.000 0.591 579 F N 0.751 120.566 119.950 -0.225 0.000 2.607 579 F HA 0.154 4.681 4.527 0.000 0.000 0.374 579 F C 1.336 177.059 175.800 -0.129 0.000 1.104 579 F CA 0.442 58.300 58.000 -0.237 0.000 1.296 579 F CB 0.314 39.155 39.000 -0.266 0.000 1.085 579 F HN 0.251 nan 8.300 nan 0.000 0.584 580 D N 4.199 124.607 120.400 0.013 0.000 2.575 580 D HA 0.086 4.726 4.640 0.000 0.000 0.250 580 D C 0.243 176.493 176.300 -0.083 0.000 1.279 580 D CA -0.772 53.190 54.000 -0.064 0.000 0.925 580 D CB 0.584 41.293 40.800 -0.153 0.000 1.261 580 D HN 0.569 nan 8.370 nan 0.000 0.567 581 W N 4.247 125.530 121.300 -0.029 0.000 2.699 581 W HA 0.074 4.734 4.660 0.000 0.000 0.249 581 W C 0.336 176.832 176.519 -0.039 0.000 1.280 581 W CA -0.141 57.182 57.345 -0.037 0.000 1.345 581 W CB -0.339 29.114 29.460 -0.012 0.000 1.128 581 W HN 0.269 nan 8.180 nan 0.000 0.642 582 R N 0.798 120.824 120.500 -0.790 0.000 2.310 582 R HA 0.069 4.409 4.340 0.000 0.000 0.202 582 R C 2.063 178.185 176.300 -0.297 0.000 0.933 582 R CA 0.092 55.759 56.100 -0.721 0.000 1.054 582 R CB 0.073 29.815 30.300 -0.930 0.000 0.985 582 R HN 0.033 nan 8.270 nan 0.000 0.489 583 V N -0.038 119.749 119.914 -0.212 0.000 2.237 583 V HA -0.326 3.794 4.120 0.000 0.000 0.245 583 V C 2.029 178.105 176.094 -0.029 0.000 1.046 583 V CA 1.849 64.081 62.300 -0.114 0.000 1.007 583 V CB -0.173 31.548 31.823 -0.169 0.000 0.638 583 V HN 0.458 nan 8.190 nan 0.000 0.445 584 C N -1.095 118.191 119.300 -0.022 0.000 2.611 584 C HA 0.597 5.058 4.460 0.000 0.000 0.282 584 C C 1.304 176.344 174.990 0.083 0.000 1.321 584 C CA 0.077 59.132 59.018 0.062 0.000 1.747 584 C CB -0.829 26.955 27.740 0.074 0.000 2.124 584 C HN 0.928 nan 8.230 nan 0.000 0.531 585 G N 0.135 108.961 108.800 0.045 0.000 2.685 585 G HA2 0.018 3.978 3.960 0.000 0.000 0.387 585 G HA3 0.018 3.978 3.960 0.000 0.000 0.387 585 G C -1.080 173.769 174.900 -0.085 0.000 1.324 585 G CA -0.321 44.850 45.100 0.118 0.000 0.878 585 G HN 0.379 nan 8.290 nan 0.000 0.527 586 V N 2.855 122.703 119.914 -0.111 0.000 2.656 586 V HA 0.925 5.045 4.120 0.000 0.000 0.307 586 V C 0.038 175.898 176.094 -0.390 0.000 1.051 586 V CA -0.227 61.905 62.300 -0.280 0.000 0.893 586 V CB 1.766 33.560 31.823 -0.048 0.000 0.999 586 V HN 1.422 nan 8.190 nan 0.000 0.426 587 H N 1.748 120.837 119.070 0.032 0.000 3.060 587 H HA 0.662 5.218 4.556 0.000 0.000 0.330 587 H C 0.093 175.414 175.328 -0.013 0.000 1.305 587 H CA -0.238 55.821 56.048 0.017 0.000 1.209 587 H CB 1.639 31.422 29.762 0.035 0.000 1.913 587 H HN 1.148 nan 8.280 nan 0.000 0.534 588 G N 1.069 109.937 108.800 0.112 0.000 2.601 588 G HA2 -0.236 3.724 3.960 0.000 0.000 0.224 588 G HA3 -0.236 3.724 3.960 0.000 0.000 0.224 588 G C -0.089 174.792 174.900 -0.031 0.000 1.171 588 G CA -0.084 45.038 45.100 0.037 0.000 1.009 588 G HN 1.279 nan 8.290 nan 0.000 0.589 589 T N -0.442 114.075 114.554 -0.061 0.000 2.855 589 T HA 0.622 4.973 4.350 0.000 0.000 0.290 589 T C 0.219 174.817 174.700 -0.170 0.000 0.941 589 T CA 0.748 62.771 62.100 -0.129 0.000 1.030 589 T CB 0.910 69.712 68.868 -0.110 0.000 0.935 589 T HN 0.893 nan 8.240 nan 0.000 0.564 590 S N 2.058 117.654 115.700 -0.173 0.000 2.578 590 S HA 0.446 4.916 4.470 0.000 0.000 0.283 590 S C -0.250 174.215 174.600 -0.225 0.000 1.195 590 S CA -0.746 57.405 58.200 -0.082 0.000 1.050 590 S CB 0.557 63.740 63.200 -0.028 0.000 1.012 590 S HN 0.773 nan 8.310 nan 0.000 0.511 591 Y N 1.292 121.706 120.300 0.190 0.000 2.584 591 Y HA 0.449 4.999 4.550 0.000 0.000 0.254 591 Y C 1.112 177.066 175.900 0.090 0.000 1.177 591 Y CA 0.205 58.345 58.100 0.067 0.000 1.216 591 Y CB 0.688 39.162 38.460 0.022 0.000 1.172 591 Y HN 0.898 nan 8.280 nan 0.000 0.529 592 G N 0.446 109.375 108.800 0.215 0.000 2.317 592 G HA2 -0.040 3.920 3.960 0.000 0.000 0.445 592 G HA3 -0.040 3.920 3.960 0.000 0.000 0.445 592 G C -1.297 173.634 174.900 0.051 0.000 1.486 592 G CA -1.297 43.949 45.100 0.244 0.000 0.991 592 G HN 0.006 nan 8.290 nan 0.000 0.660 593 K N 1.009 121.377 120.400 -0.053 0.000 2.083 593 K HA 0.479 4.799 4.320 0.000 0.000 0.246 593 K C 0.684 176.613 176.600 -1.117 0.000 1.160 593 K CA 0.613 56.536 56.287 -0.606 0.000 1.060 593 K CB 0.506 32.583 32.500 -0.705 0.000 1.417 593 K HN 0.954 nan 8.250 nan 0.000 0.329 594 G N 0.042 108.239 108.800 -1.005 0.000 2.721 594 G HA2 0.218 4.178 3.960 0.000 0.000 0.296 594 G HA3 0.218 4.178 3.960 0.000 0.000 0.296 594 G C -1.073 173.585 174.900 -0.404 0.000 1.383 594 G CA -0.614 43.854 45.100 -1.054 0.000 0.788 594 G HN 0.243 nan 8.290 nan 0.000 0.500 595 S N -0.686 114.908 115.700 -0.177 0.000 2.580 595 S HA 0.537 5.008 4.470 0.000 0.000 0.274 595 S C -1.183 173.215 174.600 -0.337 0.000 1.329 595 S CA -0.001 58.153 58.200 -0.078 0.000 1.036 595 S CB 0.532 63.714 63.200 -0.031 0.000 0.919 595 S HN 0.323 nan 8.310 nan 0.000 0.515 596 Y N 1.194 121.135 120.300 -0.598 0.000 2.409 596 Y HA 0.641 5.191 4.550 0.000 0.000 0.339 596 Y C -0.427 174.970 175.900 -0.839 0.000 1.033 596 Y CA -0.974 56.823 58.100 -0.505 0.000 1.094 596 Y CB 1.021 39.270 38.460 -0.350 0.000 1.210 596 Y HN 0.524 nan 8.280 nan 0.000 0.456 597 F N 0.730 120.738 119.950 0.097 0.000 2.601 597 F HA 0.773 5.300 4.527 0.000 0.000 0.309 597 F C -0.398 175.510 175.800 0.179 0.000 1.089 597 F CA -1.188 56.880 58.000 0.113 0.000 0.940 597 F CB 1.742 40.731 39.000 -0.018 0.000 1.273 597 F HN 0.473 nan 8.300 nan 0.000 0.450 598 A N 2.134 125.184 122.820 0.384 0.000 2.350 598 A HA 0.616 4.936 4.320 0.000 0.000 0.324 598 A C 0.899 178.697 177.584 0.356 0.000 1.118 598 A CA -0.725 51.499 52.037 0.313 0.000 0.783 598 A CB 1.545 20.755 19.000 0.350 0.000 1.236 598 A HN 0.978 nan 8.150 nan 0.000 0.457 599 R N 0.677 121.348 120.500 0.285 0.000 2.083 599 R HA -0.117 4.223 4.340 0.000 0.000 0.237 599 R C -0.631 175.853 176.300 0.308 0.000 1.137 599 R CA 1.730 57.984 56.100 0.257 0.000 0.951 599 R CB 0.013 30.418 30.300 0.176 0.000 0.851 599 R HN 0.783 nan 8.270 nan 0.000 0.434 600 D N -0.394 120.136 120.400 0.216 0.000 2.274 600 D HA 0.165 4.806 4.640 0.000 0.000 0.239 600 D C 0.480 176.780 176.300 -0.001 0.000 1.104 600 D CA 0.281 54.340 54.000 0.099 0.000 0.840 600 D CB 1.767 42.584 40.800 0.028 0.000 1.100 600 D HN 0.251 nan 8.370 nan 0.000 0.477 601 A N 3.056 125.583 122.820 -0.488 0.000 1.915 601 A HA -0.274 4.046 4.320 0.000 0.000 0.220 601 A C 2.103 179.422 177.584 -0.441 0.000 1.198 601 A CA 2.502 53.960 52.037 -0.966 0.000 0.647 601 A CB -0.677 17.413 19.000 -1.518 0.000 0.825 601 A HN 0.646 nan 8.150 nan 0.000 0.456 602 A N -2.031 120.556 122.820 -0.388 0.000 1.958 602 A HA -0.216 4.105 4.320 0.000 0.000 0.221 602 A C 2.149 179.744 177.584 0.018 0.000 1.178 602 A CA 1.940 53.844 52.037 -0.222 0.000 0.642 602 A CB -0.780 18.085 19.000 -0.225 0.000 0.816 602 A HN 0.790 nan 8.150 nan 0.000 0.453 603 Y N 0.548 120.844 120.300 -0.007 0.000 2.263 603 Y HA -0.096 4.454 4.550 0.000 0.000 0.292 603 Y C 2.722 178.765 175.900 0.238 0.000 1.130 603 Y CA 1.644 59.810 58.100 0.109 0.000 1.179 603 Y CB -0.073 38.450 38.460 0.106 0.000 0.998 603 Y HN 0.305 nan 8.280 nan 0.000 0.532 604 S N -1.050 114.843 115.700 0.321 0.000 2.453 604 S HA -0.188 4.283 4.470 0.000 0.000 0.231 604 S C 1.591 176.383 174.600 0.320 0.000 1.005 604 S CA 1.025 59.434 58.200 0.349 0.000 0.949 604 S CB -0.543 62.852 63.200 0.325 0.000 0.774 604 S HN 0.636 nan 8.310 nan 0.000 0.510 605 H N 2.067 121.218 119.070 0.136 0.000 2.292 605 H HA -0.227 4.329 4.556 0.000 0.000 0.292 605 H C 2.003 177.376 175.328 0.075 0.000 1.100 605 H CA 2.462 58.597 56.048 0.145 0.000 1.238 605 H CB -0.707 29.120 29.762 0.109 0.000 1.355 605 H HN 0.512 nan 8.280 nan 0.000 0.484 606 H N -0.816 118.127 119.070 -0.212 0.000 2.460 606 H HA -0.191 4.365 4.556 0.000 0.000 0.297 606 H C 1.026 176.050 175.328 -0.506 0.000 1.103 606 H CA 1.880 57.657 56.048 -0.451 0.000 1.292 606 H CB -0.127 29.291 29.762 -0.573 0.000 1.376 606 H HN 0.536 nan 8.280 nan 0.000 0.531 607 Y N -0.095 120.127 120.300 -0.128 0.000 2.482 607 Y HA 0.140 4.691 4.550 0.000 0.000 0.270 607 Y C 1.363 177.245 175.900 -0.030 0.000 1.152 607 Y CA 0.016 58.048 58.100 -0.113 0.000 1.292 607 Y CB 0.547 38.958 38.460 -0.082 0.000 1.070 607 Y HN -0.026 nan 8.280 nan 0.000 0.528 608 S N 1.927 117.701 115.700 0.125 0.000 3.919 608 S HA 0.100 4.571 4.470 0.000 0.000 0.245 608 S C 0.098 174.808 174.600 0.184 0.000 1.344 608 S CA -0.473 57.862 58.200 0.227 0.000 0.896 608 S CB -0.675 62.758 63.200 0.389 0.000 1.557 608 S HN 0.204 nan 8.310 nan 0.000 0.468 609 K N 1.791 122.234 120.400 0.072 0.000 2.448 609 K HA 0.297 4.618 4.320 0.000 0.000 0.278 609 K C 0.226 176.787 176.600 -0.064 0.000 1.009 609 K CA 0.115 56.398 56.287 -0.007 0.000 0.995 609 K CB 0.574 33.068 32.500 -0.010 0.000 0.917 609 K HN 0.279 nan 8.250 nan 0.000 0.481 610 S N 0.834 116.426 115.700 -0.180 0.000 2.556 610 S HA 0.160 4.630 4.470 0.000 0.000 0.271 610 S C -0.544 173.937 174.600 -0.199 0.000 1.135 610 S CA -0.798 57.232 58.200 -0.283 0.000 0.858 610 S CB 1.290 64.117 63.200 -0.622 0.000 1.114 610 S HN 0.580 nan 8.310 nan 0.000 0.468 611 D N 1.341 121.647 120.400 -0.156 0.000 2.348 611 D HA 0.165 4.805 4.640 0.000 0.000 0.211 611 D C 0.561 176.791 176.300 -0.118 0.000 0.998 611 D CA 0.845 54.779 54.000 -0.111 0.000 0.873 611 D CB 0.384 41.134 40.800 -0.082 0.000 0.925 611 D HN 0.429 nan 8.370 nan 0.000 0.524 612 T N -0.447 114.004 114.554 -0.172 0.000 2.870 612 T HA 0.177 4.528 4.350 0.000 0.000 0.277 612 T C 0.914 175.501 174.700 -0.189 0.000 1.000 612 T CA -0.532 61.477 62.100 -0.151 0.000 0.982 612 T CB 1.786 70.567 68.868 -0.145 0.000 1.249 612 T HN -0.323 nan 8.240 nan 0.000 0.589 613 Q N 0.293 120.017 119.800 -0.126 0.000 2.435 613 Q HA 0.146 4.486 4.340 0.000 0.000 0.207 613 Q C 0.323 176.243 176.000 -0.133 0.000 0.956 613 Q CA 0.808 56.558 55.803 -0.088 0.000 0.917 613 Q CB 0.080 28.799 28.738 -0.032 0.000 0.997 613 Q HN 0.537 nan 8.270 nan 0.000 0.497 614 T N 1.463 115.894 114.554 -0.204 0.000 2.728 614 T HA 0.234 4.584 4.350 0.000 0.000 0.296 614 T C -0.705 173.769 174.700 -0.378 0.000 0.940 614 T CA -0.397 61.578 62.100 -0.207 0.000 1.013 614 T CB 0.350 69.146 68.868 -0.119 0.000 0.912 614 T HN 0.165 nan 8.240 nan 0.000 0.484 615 H N 1.723 120.531 119.070 -0.436 0.000 2.525 615 H HA 0.559 5.115 4.556 0.000 0.000 0.340 615 H C 0.213 175.367 175.328 -0.290 0.000 1.168 615 H CA -0.441 55.335 56.048 -0.454 0.000 1.247 615 H CB 1.869 31.157 29.762 -0.791 0.000 1.568 615 H HN 0.506 nan 8.280 nan 0.000 0.536 619 L N 3.346 124.872 121.223 0.505 0.000 2.275 619 L HA 0.896 5.236 4.340 0.000 0.000 0.288 619 L C -0.475 176.553 176.870 0.263 0.000 1.046 619 L CA -0.093 54.873 54.840 0.210 0.000 0.805 619 L CB 0.862 42.987 42.059 0.110 0.000 1.193 619 L HN 0.635 nan 8.230 nan 0.000 0.426 620 A N 5.407 128.299 122.820 0.119 0.000 2.355 620 A HA 0.690 5.011 4.320 0.000 0.000 0.324 620 A C -0.477 177.062 177.584 -0.074 0.000 1.117 620 A CA -0.807 51.263 52.037 0.054 0.000 0.785 620 A CB 0.869 19.851 19.000 -0.030 0.000 1.254 620 A HN 0.728 nan 8.150 nan 0.000 0.453 621 R N 1.257 121.725 120.500 -0.053 0.000 2.216 621 R HA 0.520 4.861 4.340 0.000 0.000 0.332 621 R C -1.450 174.787 176.300 -0.106 0.000 1.056 621 R CA -0.042 56.012 56.100 -0.077 0.000 0.901 621 R CB 0.591 30.830 30.300 -0.102 0.000 1.039 621 R HN 0.481 nan 8.270 nan 0.000 0.456 622 V N 6.701 126.543 119.914 -0.119 0.000 2.487 622 V HA 0.258 4.379 4.120 0.000 0.000 0.298 622 V C 0.009 176.057 176.094 -0.077 0.000 1.028 622 V CA -0.802 61.385 62.300 -0.188 0.000 0.860 622 V CB 1.854 33.349 31.823 -0.547 0.000 0.991 622 V HN 0.696 nan 8.190 nan 0.000 0.427 623 L N 5.541 126.753 121.223 -0.019 0.000 2.375 623 L HA 0.156 4.497 4.340 0.000 0.000 0.276 623 L C 1.406 178.233 176.870 -0.073 0.000 1.162 623 L CA -0.117 54.668 54.840 -0.091 0.000 0.991 623 L CB 0.857 42.793 42.059 -0.206 0.000 1.315 623 L HN 0.789 nan 8.230 nan 0.000 0.431 624 V N 0.208 120.076 119.914 -0.076 0.000 2.719 624 V HA 0.186 4.307 4.120 0.000 0.000 0.252 624 V C 1.568 177.757 176.094 0.158 0.000 1.065 624 V CA 0.906 63.219 62.300 0.021 0.000 1.086 624 V CB -0.907 30.872 31.823 -0.073 0.000 0.700 624 V HN 0.852 nan 8.190 nan 0.000 0.467 625 G N 0.986 109.838 108.800 0.086 0.000 2.634 625 G HA2 -0.299 3.661 3.960 0.000 0.000 0.309 625 G HA3 -0.299 3.661 3.960 0.000 0.000 0.309 625 G C -0.081 174.856 174.900 0.061 0.000 1.265 625 G CA 0.752 45.885 45.100 0.055 0.000 0.998 625 G HN 0.691 nan 8.290 nan 0.000 0.551 626 E N 1.137 121.356 120.200 0.032 0.000 2.175 626 E HA 0.576 4.926 4.350 0.000 0.000 0.278 626 E C -0.297 176.371 176.600 0.114 0.000 0.969 626 E CA -0.203 56.160 56.400 -0.061 0.000 0.796 626 E CB 1.099 30.785 29.700 -0.023 0.000 1.104 626 E HN 0.467 nan 8.360 nan 0.000 0.395 627 F N 0.241 120.259 119.950 0.113 0.000 2.579 627 F HA 0.778 5.305 4.527 0.000 0.000 0.324 627 F C -0.389 175.191 175.800 -0.367 0.000 1.058 627 F CA -1.368 56.604 58.000 -0.045 0.000 0.944 627 F CB 0.891 39.902 39.000 0.018 0.000 1.245 627 F HN 0.142 nan 8.300 nan 0.000 0.477 628 V N 1.207 120.947 119.914 -0.291 0.000 3.130 628 V HA 0.533 4.653 4.120 0.000 0.000 0.310 628 V C -0.689 175.324 176.094 -0.135 0.000 1.158 628 V CA -1.262 60.743 62.300 -0.492 0.000 1.029 628 V CB 2.252 33.382 31.823 -1.154 0.000 1.057 628 V HN 0.977 nan 8.190 nan 0.000 0.436 629 R N 1.746 122.200 120.500 -0.077 0.000 2.537 629 R HA 0.375 4.715 4.340 0.000 0.000 0.280 629 R C 0.434 176.820 176.300 0.144 0.000 1.058 629 R CA 0.688 56.782 56.100 -0.010 0.000 1.057 629 R CB 0.647 30.950 30.300 0.005 0.000 0.973 629 R HN 1.005 nan 8.270 nan 0.000 0.438 630 G N 1.869 110.777 108.800 0.179 0.000 2.588 630 G HA2 0.062 4.023 3.960 0.000 0.000 0.278 630 G HA3 0.062 4.023 3.960 0.000 0.000 0.278 630 G C -0.667 174.291 174.900 0.097 0.000 1.307 630 G CA -0.423 44.885 45.100 0.347 0.000 1.016 630 G HN 0.792 nan 8.290 nan 0.000 0.503 631 N N -2.051 116.489 118.700 -0.266 0.000 2.815 631 N HA 0.274 5.015 4.740 0.000 0.000 0.253 631 N C 0.794 176.043 175.510 -0.435 0.000 1.202 631 N CA -0.078 52.631 53.050 -0.569 0.000 0.925 631 N CB 1.379 39.193 38.487 -1.121 0.000 1.622 631 N HN 0.502 nan 8.380 nan 0.000 0.497 632 A N 1.516 124.160 122.820 -0.294 0.000 1.978 632 A HA -0.154 4.166 4.320 0.000 0.000 0.220 632 A C 1.940 179.464 177.584 -0.100 0.000 1.170 632 A CA 2.476 54.417 52.037 -0.158 0.000 0.636 632 A CB -0.786 18.135 19.000 -0.132 0.000 0.810 632 A HN 0.834 nan 8.150 nan 0.000 0.448 633 S N -1.149 114.462 115.700 -0.149 0.000 2.522 633 S HA 0.155 4.625 4.470 0.000 0.000 0.227 633 S C 0.485 175.162 174.600 0.129 0.000 0.986 633 S CA -0.437 57.751 58.200 -0.021 0.000 0.929 633 S CB -0.644 62.546 63.200 -0.016 0.000 0.769 633 S HN 0.383 nan 8.310 nan 0.000 0.529 634 F N 2.420 122.377 119.950 0.011 0.000 2.541 634 F HA 0.186 4.713 4.527 0.000 0.000 0.378 634 F C 1.560 177.344 175.800 -0.027 0.000 1.068 634 F CA -0.816 57.161 58.000 -0.037 0.000 1.199 634 F CB 1.111 40.093 39.000 -0.030 0.000 1.091 634 F HN 0.072 nan 8.300 nan 0.000 0.555 635 V N 1.140 121.086 119.914 0.054 0.000 3.660 635 V HA 0.347 4.468 4.120 0.000 0.000 0.276 635 V C 0.467 176.377 176.094 -0.307 0.000 1.317 635 V CA 0.208 62.503 62.300 -0.008 0.000 1.097 635 V CB -0.189 31.657 31.823 0.037 0.000 0.863 635 V HN 0.773 nan 8.190 nan 0.000 0.438 636 R N 0.033 120.091 120.500 -0.737 0.000 2.764 636 R HA 0.554 4.894 4.340 0.000 0.000 0.270 636 R C -3.107 172.448 176.300 -1.241 0.000 1.014 636 R CA -1.968 53.493 56.100 -1.065 0.000 0.904 636 R CB 2.265 32.236 30.300 -0.547 0.000 1.236 636 R HN 0.033 nan 8.270 nan 0.000 0.466 637 P HA 0.130 nan 4.420 nan 0.000 0.271 637 P C -2.425 174.668 177.300 -0.345 0.000 1.216 637 P CA -1.117 61.682 63.100 -0.502 0.000 0.776 637 P CB 0.147 31.788 31.700 -0.098 0.000 0.881 638 P HA 0.131 nan 4.420 nan 0.000 0.275 638 P C -0.550 176.788 177.300 0.063 0.000 1.266 638 P CA -0.296 62.668 63.100 -0.226 0.000 0.793 638 P CB 0.397 31.892 31.700 -0.342 0.000 1.074 639 A N 1.283 124.053 122.820 -0.083 0.000 2.386 639 A HA 0.194 4.514 4.320 0.000 0.000 0.248 639 A C 0.707 178.026 177.584 -0.441 0.000 1.082 639 A CA -0.213 51.521 52.037 -0.506 0.000 0.789 639 A CB -0.238 18.426 19.000 -0.560 0.000 1.025 639 A HN 0.392 nan 8.150 nan 0.000 0.490 640 K N 0.497 120.402 120.400 -0.825 0.000 2.132 640 K HA 0.150 4.470 4.320 0.000 0.000 0.240 640 K C -0.213 176.086 176.600 -0.501 0.000 1.036 640 K CA -0.361 55.345 56.287 -0.967 0.000 0.888 640 K CB 0.302 31.831 32.500 -1.619 0.000 1.071 640 K HN 0.697 nan 8.250 nan 0.000 0.502 641 E N 0.115 120.146 120.200 -0.282 0.000 2.129 641 E HA 0.270 4.620 4.350 0.000 0.000 0.283 641 E C 0.337 176.990 176.600 0.088 0.000 1.080 641 E CA 0.968 57.333 56.400 -0.058 0.000 0.867 641 E CB 0.037 29.756 29.700 0.031 0.000 1.056 641 E HN 0.693 nan 8.360 nan 0.000 0.404 642 G N 3.075 111.922 108.800 0.079 0.000 2.662 642 G HA2 -0.242 3.718 3.960 0.000 0.000 0.236 642 G HA3 -0.242 3.718 3.960 0.000 0.000 0.236 642 G C -0.912 174.126 174.900 0.230 0.000 1.212 642 G CA -0.258 44.953 45.100 0.186 0.000 0.968 642 G HN 0.641 nan 8.290 nan 0.000 0.576 647 F N 0.567 120.293 119.950 -0.373 0.000 2.577 647 F HA 0.668 5.196 4.527 0.000 0.000 0.318 647 F C 0.020 175.579 175.800 -0.402 0.000 1.065 647 F CA -0.634 57.140 58.000 -0.377 0.000 0.929 647 F CB 1.277 40.147 39.000 -0.216 0.000 1.237 647 F HN 0.600 nan 8.300 nan 0.000 0.468 648 Y N 1.308 121.561 120.300 -0.077 0.000 2.607 648 Y HA -0.025 4.525 4.550 0.000 0.000 0.348 648 Y C 1.331 177.233 175.900 0.003 0.000 1.261 648 Y CA 0.307 58.364 58.100 -0.071 0.000 1.480 648 Y CB 0.288 38.709 38.460 -0.065 0.000 1.358 648 Y HN 0.549 nan 8.280 nan 0.000 0.630 649 D N -0.596 119.931 120.400 0.212 0.000 2.367 649 D HA 0.064 4.704 4.640 0.000 0.000 0.207 649 D C -0.010 176.414 176.300 0.207 0.000 1.034 649 D CA 0.702 54.793 54.000 0.151 0.000 0.861 649 D CB 0.336 41.195 40.800 0.099 0.000 0.943 649 D HN 0.425 nan 8.370 nan 0.000 0.515 650 S N -1.181 114.680 115.700 0.269 0.000 2.615 650 S HA 0.460 4.930 4.470 0.000 0.000 0.268 650 S C -1.250 173.516 174.600 0.278 0.000 1.146 650 S CA -0.938 57.440 58.200 0.297 0.000 0.818 650 S CB 1.533 64.885 63.200 0.254 0.000 1.111 650 S HN 0.049 nan 8.310 nan 0.000 0.465 651 C N 1.457 120.898 119.300 0.234 0.000 2.614 651 C HA 0.996 5.456 4.460 0.000 0.000 0.320 651 C C 0.291 175.208 174.990 -0.121 0.000 1.200 651 C CA -0.059 59.032 59.018 0.121 0.000 1.700 651 C CB 1.075 28.982 27.740 0.279 0.000 2.275 651 C HN 1.182 nan 8.230 nan 0.000 0.492 652 V N 0.919 120.664 119.914 -0.281 0.000 3.156 652 V HA 0.669 4.789 4.120 0.000 0.000 0.311 652 V C 0.274 175.902 176.094 -0.776 0.000 1.208 652 V CA -0.523 61.392 62.300 -0.641 0.000 1.063 652 V CB 1.879 33.200 31.823 -0.836 0.000 1.098 652 V HN 0.869 nan 8.190 nan 0.000 0.452 653 N N 0.322 118.447 118.700 -0.959 0.000 2.424 653 N HA 0.106 4.847 4.740 0.000 0.000 0.178 653 N C 0.318 175.564 175.510 -0.441 0.000 1.060 653 N CA 0.870 53.325 53.050 -0.992 0.000 0.901 653 N CB 0.820 38.809 38.487 -0.831 0.000 0.979 653 N HN 0.862 nan 8.380 nan 0.000 0.451 654 S N -0.253 115.214 115.700 -0.388 0.000 2.584 654 S HA 0.230 4.700 4.470 0.000 0.000 0.282 654 S C 0.522 175.021 174.600 -0.168 0.000 1.138 654 S CA -0.467 57.602 58.200 -0.219 0.000 0.987 654 S CB 0.669 63.752 63.200 -0.195 0.000 1.137 654 S HN 0.049 nan 8.310 nan 0.000 0.457 655 V N 3.404 123.294 119.914 -0.040 0.000 2.453 655 V HA 0.030 4.150 4.120 0.000 0.000 0.247 655 V C 2.198 178.366 176.094 0.123 0.000 1.048 655 V CA 2.158 64.527 62.300 0.116 0.000 1.049 655 V CB -1.348 30.526 31.823 0.085 0.000 0.672 655 V HN 0.994 nan 8.190 nan 0.000 0.457 656 S N -0.023 115.698 115.700 0.036 0.000 2.428 656 S HA -0.068 4.402 4.470 0.000 0.000 0.230 656 S C 0.964 175.575 174.600 0.017 0.000 1.014 656 S CA 1.158 59.378 58.200 0.033 0.000 0.957 656 S CB -0.272 62.933 63.200 0.009 0.000 0.784 656 S HN 0.701 nan 8.310 nan 0.000 0.499 657 D N 1.771 122.150 120.400 -0.034 0.000 2.668 657 D HA 0.359 5.000 4.640 0.000 0.000 0.247 657 D C -3.199 173.005 176.300 -0.161 0.000 1.268 657 D CA -1.810 52.154 54.000 -0.061 0.000 0.842 657 D CB 1.313 42.082 40.800 -0.051 0.000 1.399 657 D HN 0.105 nan 8.370 nan 0.000 0.530 658 P HA 0.217 nan 4.420 nan 0.000 0.281 658 P C 0.352 177.361 177.300 -0.485 0.000 1.252 658 P CA -0.223 62.542 63.100 -0.558 0.000 0.778 658 P CB 1.521 32.645 31.700 -0.961 0.000 0.895 659 S N 1.883 117.261 115.700 -0.536 0.000 2.649 659 S HA 0.292 4.762 4.470 0.000 0.000 0.246 659 S C 0.397 174.771 174.600 -0.377 0.000 1.057 659 S CA -0.213 57.790 58.200 -0.328 0.000 1.051 659 S CB -0.042 63.015 63.200 -0.237 0.000 1.018 659 S HN 0.324 nan 8.310 nan 0.000 0.569 660 I N 1.997 122.191 120.570 -0.627 0.000 2.466 660 I HA 0.525 4.696 4.170 0.000 0.000 0.289 660 I C -1.588 174.103 176.117 -0.709 0.000 1.026 660 I CA -0.874 60.150 61.300 -0.460 0.000 1.078 660 I CB 1.942 39.711 38.000 -0.385 0.000 1.249 660 I HN 0.090 nan 8.210 nan 0.000 0.429 661 F N 5.248 125.064 119.950 -0.223 0.000 2.495 661 F HA 0.585 5.112 4.527 0.000 0.000 0.327 661 F C -0.149 175.475 175.800 -0.294 0.000 1.103 661 F CA -1.058 56.796 58.000 -0.244 0.000 0.949 661 F CB 1.928 40.831 39.000 -0.162 0.000 1.142 661 F HN -0.033 nan 8.300 nan 0.000 0.457 662 V N 4.506 124.261 119.914 -0.265 0.000 2.417 662 V HA 0.481 4.601 4.120 0.000 0.000 0.291 662 V C -0.364 175.487 176.094 -0.406 0.000 1.024 662 V CA -0.643 61.310 62.300 -0.578 0.000 0.861 662 V CB 1.535 32.879 31.823 -0.799 0.000 0.985 662 V HN 0.508 nan 8.190 nan 0.000 0.436 663 I N 4.034 124.375 120.570 -0.382 0.000 2.433 663 I HA 0.445 4.615 4.170 0.000 0.000 0.292 663 I C 0.034 175.902 176.117 -0.415 0.000 1.001 663 I CA 0.177 61.347 61.300 -0.216 0.000 1.119 663 I CB 1.802 39.803 38.000 0.003 0.000 1.289 663 I HN 0.501 nan 8.210 nan 0.000 0.438 664 F N 2.520 122.472 119.950 0.004 0.000 2.695 664 F HA 0.295 4.822 4.527 0.000 0.000 0.303 664 F C 0.720 176.552 175.800 0.054 0.000 1.091 664 F CA -0.190 57.811 58.000 0.001 0.000 1.300 664 F CB 0.332 39.305 39.000 -0.045 0.000 1.071 664 F HN 0.331 nan 8.300 nan 0.000 0.578 665 E N 1.258 121.562 120.200 0.174 0.000 2.255 665 E HA 0.172 4.522 4.350 0.000 0.000 0.256 665 E C 0.665 177.307 176.600 0.070 0.000 0.887 665 E CA -0.554 55.902 56.400 0.094 0.000 0.782 665 E CB 0.914 30.660 29.700 0.076 0.000 1.214 665 E HN 0.242 nan 8.360 nan 0.000 0.417 666 K N 3.546 123.964 120.400 0.030 0.000 2.209 666 K HA -0.182 4.139 4.320 0.000 0.000 0.204 666 K C 0.747 177.452 176.600 0.174 0.000 1.048 666 K CA 1.495 57.836 56.287 0.090 0.000 0.940 666 K CB -0.286 32.254 32.500 0.067 0.000 0.729 666 K HN 0.645 nan 8.250 nan 0.000 0.451 667 H N 0.859 120.009 119.070 0.133 0.000 2.518 667 H HA -0.043 4.513 4.556 0.000 0.000 0.289 667 H C 1.314 176.717 175.328 0.126 0.000 1.051 667 H CA 0.808 56.942 56.048 0.143 0.000 1.280 667 H CB 0.073 29.915 29.762 0.134 0.000 1.380 667 H HN 0.423 nan 8.280 nan 0.000 0.566 668 Q N 0.746 120.659 119.800 0.188 0.000 2.466 668 Q HA 0.074 4.415 4.340 0.000 0.000 0.210 668 Q C -0.537 175.584 176.000 0.203 0.000 0.961 668 Q CA 0.073 55.932 55.803 0.093 0.000 0.953 668 Q CB 0.773 29.528 28.738 0.029 0.000 1.011 668 Q HN 0.162 nan 8.270 nan 0.000 0.516 669 V N 0.277 120.371 119.914 0.300 0.000 2.760 669 V HA 0.284 4.405 4.120 0.000 0.000 0.309 669 V C -1.466 174.733 176.094 0.175 0.000 1.077 669 V CA -1.078 61.315 62.300 0.156 0.000 0.910 669 V CB 1.601 33.410 31.823 -0.022 0.000 1.008 669 V HN 0.035 nan 8.190 nan 0.000 0.424 670 Y N 6.996 127.152 120.300 -0.239 0.000 2.326 670 Y HA 0.629 5.179 4.550 0.000 0.000 0.331 670 Y C -2.535 173.335 175.900 -0.051 0.000 0.962 670 Y CA -2.721 55.236 58.100 -0.238 0.000 1.167 670 Y CB 2.674 40.799 38.460 -0.559 0.000 1.148 670 Y HN 0.452 nan 8.280 nan 0.000 0.463 671 P HA 0.104 nan 4.420 nan 0.000 0.276 671 P C -0.272 176.770 177.300 -0.429 0.000 1.264 671 P CA 0.403 63.315 63.100 -0.313 0.000 0.769 671 P CB 1.545 32.910 31.700 -0.557 0.000 0.840 672 E N 2.585 122.762 120.200 -0.038 0.000 2.175 672 E HA 0.036 4.387 4.350 0.000 0.000 0.195 672 E C -0.386 175.949 176.600 -0.441 0.000 0.934 672 E CA 0.566 56.887 56.400 -0.133 0.000 0.870 672 E CB 0.282 30.004 29.700 0.036 0.000 0.838 672 E HN 0.414 nan 8.360 nan 0.000 0.474 673 Y N -0.533 119.887 120.300 0.201 0.000 2.470 673 Y HA 0.334 4.884 4.550 0.001 0.000 0.341 673 Y C -0.883 175.033 175.900 0.026 0.000 1.021 673 Y CA -1.072 57.096 58.100 0.115 0.000 1.025 673 Y CB 1.993 40.505 38.460 0.087 0.000 1.266 673 Y HN -0.286 nan 8.280 nan 0.000 0.448 674 V N 5.186 125.108 119.914 0.013 0.000 2.364 674 V HA 0.367 4.487 4.120 0.000 0.000 0.272 674 V C -0.074 176.007 176.094 -0.022 0.000 1.036 674 V CA -0.545 61.611 62.300 -0.241 0.000 0.880 674 V CB 0.534 32.132 31.823 -0.374 0.000 0.991 674 V HN 0.558 nan 8.190 nan 0.000 0.460 675 I N 5.102 125.684 120.570 0.021 0.000 2.330 675 I HA 0.382 4.552 4.170 0.000 0.000 0.289 675 I C 0.066 176.261 176.117 0.130 0.000 1.001 675 I CA -0.270 61.058 61.300 0.046 0.000 1.193 675 I CB 1.261 39.270 38.000 0.016 0.000 1.345 675 I HN 0.594 nan 8.210 nan 0.000 0.461 676 Q N 6.553 126.416 119.800 0.104 0.000 2.314 676 Q HA 0.457 4.797 4.340 0.000 0.000 0.259 676 Q C -1.366 174.750 176.000 0.194 0.000 0.951 676 Q CA -0.621 55.261 55.803 0.131 0.000 0.909 676 Q CB 1.854 30.630 28.738 0.064 0.000 1.236 676 Q HN 0.581 nan 8.270 nan 0.000 0.444 677 Y N -1.452 118.883 120.300 0.059 0.000 2.609 677 Y HA 0.769 5.320 4.550 0.000 0.000 0.342 677 Y C -0.729 175.268 175.900 0.161 0.000 1.058 677 Y CA -1.269 56.885 58.100 0.091 0.000 1.055 677 Y CB 1.580 40.073 38.460 0.055 0.000 1.292 677 Y HN 0.350 nan 8.280 nan 0.000 0.476 678 T N 0.322 115.026 114.554 0.250 0.000 2.885 678 T HA 0.362 4.712 4.350 0.000 0.000 0.285 678 T C 0.564 175.357 174.700 0.155 0.000 1.019 678 T CA -0.027 62.159 62.100 0.142 0.000 1.010 678 T CB 1.027 69.979 68.868 0.141 0.000 1.022 678 T HN 0.965 nan 8.240 nan 0.000 0.466 679 T N -0.162 114.370 114.554 -0.036 0.000 3.107 679 T HA 0.138 4.488 4.350 0.000 0.000 0.249 679 T C 1.492 176.280 174.700 0.147 0.000 1.096 679 T CA 0.604 62.569 62.100 -0.226 0.000 1.012 679 T CB -0.088 68.568 68.868 -0.354 0.000 0.977 679 T HN 0.474 nan 8.240 nan 0.000 0.527 680 S N 0.083 115.903 115.700 0.201 0.000 2.942 680 S HA 0.421 4.891 4.470 0.000 0.000 0.220 680 S C 0.918 175.556 174.600 0.064 0.000 0.945 680 S CA -0.321 57.967 58.200 0.147 0.000 0.851 680 S CB 0.030 63.260 63.200 0.049 0.000 0.820 680 S HN 0.304 nan 8.310 nan 0.000 0.624 681 S N 0.000 115.576 115.700 -0.207 0.000 2.498 681 S HA 0.000 4.470 4.470 0.000 0.000 0.327 681 S CA 0.000 57.923 58.200 -0.461 0.000 1.107 681 S CB 0.000 63.072 63.200 -0.214 0.000 0.593 681 S HN 0.000 nan 8.310 nan 0.000 0.517