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 2v1b_1_A DATA FIRST_RESID 403 DATA SEQUENCE FLATTLERIE KNFVITDPRL PDNPIIFASD SFLQLTEYSR EEILGRNCRF DATA SEQUENCE LQGPETDRAT VRKIRDAIDN QTEVTVQLIN YTKSGKKFWN LFHLQPMRDQ DATA SEQUENCE KGDVQYFIGV QLDGTEHVRD AAEREGVMLI KKTAENIDEA AKEL 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 403 F HA 0.000 nan 4.527 nan 0.000 0.279 403 F C 0.000 175.817 175.800 0.028 0.000 0.967 403 F CA 0.000 58.009 58.000 0.015 0.000 1.383 403 F CB 0.000 39.004 39.000 0.006 0.000 1.145 404 L N 3.374 124.679 121.223 0.135 0.000 2.485 404 L HA 0.407 4.696 4.340 -0.085 0.000 0.275 404 L C 0.889 177.847 176.870 0.146 0.000 1.207 404 L CA -0.330 54.576 54.840 0.110 0.000 0.855 404 L CB 0.604 42.699 42.059 0.061 0.000 1.114 404 L HN 0.721 nan 8.230 nan 0.000 0.485 405 A N 2.453 125.344 122.820 0.119 0.000 2.520 405 A HA 0.342 4.610 4.320 -0.085 0.000 0.245 405 A C 0.604 178.257 177.584 0.115 0.000 1.072 405 A CA -0.241 51.868 52.037 0.120 0.000 0.761 405 A CB -0.074 18.979 19.000 0.088 0.000 1.004 405 A HN 0.778 nan 8.150 nan 0.000 0.499 406 T N 0.297 114.936 114.554 0.142 0.000 2.788 406 T HA 0.280 4.579 4.350 -0.085 0.000 0.287 406 T C 1.329 176.070 174.700 0.068 0.000 1.007 406 T CA 0.294 62.460 62.100 0.110 0.000 1.005 406 T CB 0.462 69.407 68.868 0.129 0.000 1.012 406 T HN 0.540 nan 8.240 nan 0.000 0.530 407 T N 1.004 115.583 114.554 0.041 0.000 2.759 407 T HA -0.124 4.175 4.350 -0.085 0.000 0.269 407 T C 1.852 176.571 174.700 0.032 0.000 1.042 407 T CA 1.468 63.587 62.100 0.031 0.000 1.140 407 T CB -0.529 68.348 68.868 0.015 0.000 0.864 407 T HN 0.532 nan 8.240 nan 0.000 0.455 408 L N 1.468 122.689 121.223 -0.003 0.000 2.013 408 L HA -0.122 4.167 4.340 -0.085 0.000 0.212 408 L C 2.234 179.215 176.870 0.184 0.000 1.073 408 L CA 1.897 56.745 54.840 0.013 0.000 0.753 408 L CB -0.526 41.428 42.059 -0.174 0.000 0.890 408 L HN 0.245 nan 8.230 nan 0.000 0.432 409 E N -0.831 119.441 120.200 0.121 0.000 2.409 409 E HA -0.149 4.150 4.350 -0.085 0.000 0.198 409 E C 1.952 178.599 176.600 0.078 0.000 1.024 409 E CA 0.494 56.947 56.400 0.087 0.000 0.861 409 E CB -0.021 29.727 29.700 0.081 0.000 0.788 409 E HN 0.525 nan 8.360 nan 0.000 0.521 410 R N 0.334 120.891 120.500 0.096 0.000 2.297 410 R HA 0.154 4.443 4.340 -0.085 0.000 0.197 410 R C 0.498 176.862 176.300 0.106 0.000 0.943 410 R CA -0.095 56.055 56.100 0.083 0.000 1.038 410 R CB 0.120 30.458 30.300 0.062 0.000 0.957 410 R HN 0.108 nan 8.270 nan 0.000 0.484 411 I N 2.388 123.056 120.570 0.163 0.000 2.752 411 I HA -0.129 3.990 4.170 -0.085 0.000 0.289 411 I C 0.487 176.725 176.117 0.201 0.000 1.197 411 I CA 0.826 62.232 61.300 0.177 0.000 1.432 411 I CB 0.497 38.618 38.000 0.203 0.000 1.359 411 I HN 0.093 nan 8.210 nan 0.000 0.571 412 E N 7.038 127.318 120.200 0.134 0.000 2.452 412 E HA 0.145 4.444 4.350 -0.085 0.000 0.293 412 E C -0.726 175.953 176.600 0.131 0.000 1.535 412 E CA -0.067 56.399 56.400 0.110 0.000 1.816 412 E CB 0.091 29.832 29.700 0.070 0.000 1.494 412 E HN 0.306 nan 8.360 nan 0.000 0.464 413 K N 0.847 121.373 120.400 0.210 0.000 2.508 413 K HA 0.334 4.603 4.320 -0.085 0.000 0.260 413 K C -0.798 175.988 176.600 0.311 0.000 0.949 413 K CA -1.037 55.398 56.287 0.247 0.000 0.834 413 K CB 1.583 34.243 32.500 0.267 0.000 1.365 413 K HN -0.020 nan 8.250 nan 0.000 0.437 414 N N 2.274 121.135 118.700 0.269 0.000 2.415 414 N HA 0.329 5.018 4.740 -0.085 0.000 0.246 414 N C -0.809 174.914 175.510 0.355 0.000 1.078 414 N CA 0.065 53.271 53.050 0.259 0.000 0.942 414 N CB -0.285 38.351 38.487 0.248 0.000 1.140 414 N HN 0.429 nan 8.380 nan 0.000 0.501 415 F N -0.489 119.543 119.950 0.137 0.000 2.686 415 F HA 0.745 5.267 4.527 -0.008 0.000 0.311 415 F C -0.846 174.888 175.800 -0.111 0.000 1.128 415 F CA -1.324 56.707 58.000 0.052 0.000 0.946 415 F CB 0.738 39.769 39.000 0.050 0.000 1.336 415 F HN 0.048 nan 8.300 nan 0.000 0.457 416 V N -0.122 119.794 119.914 0.004 0.000 3.040 416 V HA 0.800 4.869 4.120 -0.085 0.000 0.312 416 V C -1.168 175.038 176.094 0.186 0.000 1.115 416 V CA -1.149 61.078 62.300 -0.122 0.000 0.998 416 V CB 1.996 33.585 31.823 -0.390 0.000 1.042 416 V HN 0.944 nan 8.190 nan 0.000 0.433 417 I N 2.285 122.957 120.570 0.170 0.000 2.498 417 I HA 0.668 4.787 4.170 -0.085 0.000 0.290 417 I C 0.022 176.229 176.117 0.150 0.000 1.032 417 I CA -0.347 61.074 61.300 0.201 0.000 1.073 417 I CB 2.482 40.610 38.000 0.212 0.000 1.251 417 I HN 1.021 nan 8.210 nan 0.000 0.426 418 T N 0.070 114.751 114.554 0.211 0.000 2.932 418 T HA 0.457 4.756 4.350 -0.085 0.000 0.289 418 T C -0.919 173.974 174.700 0.322 0.000 1.039 418 T CA -0.751 61.470 62.100 0.200 0.000 1.024 418 T CB 2.377 71.355 68.868 0.184 0.000 1.090 418 T HN 0.429 nan 8.240 nan 0.000 0.496 419 D N 1.976 122.533 120.400 0.260 0.000 2.461 419 D HA 0.372 4.961 4.640 -0.085 0.000 0.240 419 D C -1.673 174.743 176.300 0.193 0.000 1.094 419 D CA -2.604 51.571 54.000 0.292 0.000 0.868 419 D CB 1.857 42.809 40.800 0.253 0.000 1.062 419 D HN 0.219 nan 8.370 nan 0.000 0.530 420 P HA -0.024 nan 4.420 nan 0.000 0.234 420 P C 1.071 178.431 177.300 0.100 0.000 1.167 420 P CA 0.318 63.532 63.100 0.190 0.000 0.763 420 P CB 0.441 32.323 31.700 0.304 0.000 0.835 421 R N -0.581 119.958 120.500 0.065 0.000 2.148 421 R HA 0.076 4.365 4.340 -0.085 0.000 0.223 421 R C 1.130 177.453 176.300 0.039 0.000 1.088 421 R CA 0.346 56.467 56.100 0.036 0.000 0.985 421 R CB -0.516 29.793 30.300 0.015 0.000 0.880 421 R HN 0.287 nan 8.270 nan 0.000 0.451 422 L N 2.764 124.017 121.223 0.050 0.000 2.426 422 L HA 0.165 4.454 4.340 -0.085 0.000 0.271 422 L C -2.050 174.841 176.870 0.034 0.000 1.169 422 L CA -2.102 52.760 54.840 0.036 0.000 0.836 422 L CB 0.323 42.401 42.059 0.033 0.000 1.112 422 L HN -0.218 nan 8.230 nan 0.000 0.465 423 P HA -0.082 nan 4.420 nan 0.000 0.263 423 P C -0.021 177.289 177.300 0.017 0.000 1.175 423 P CA 0.453 63.564 63.100 0.018 0.000 0.761 423 P CB 0.301 32.007 31.700 0.011 0.000 0.794 424 D N 2.261 122.671 120.400 0.016 0.000 3.012 424 D HA -0.240 4.349 4.640 -0.085 0.000 0.222 424 D C -0.066 176.245 176.300 0.017 0.000 1.167 424 D CA 1.195 55.202 54.000 0.011 0.000 0.854 424 D CB -1.900 38.903 40.800 0.006 0.000 1.107 424 D HN 0.593 nan 8.370 nan 0.000 0.421 425 N N -1.460 117.261 118.700 0.036 0.000 2.688 425 N HA -0.135 4.554 4.740 -0.085 0.000 0.258 425 N C -2.533 173.006 175.510 0.049 0.000 1.016 425 N CA 1.131 54.216 53.050 0.059 0.000 0.747 425 N CB -0.010 38.499 38.487 0.036 0.000 0.895 425 N HN 0.329 nan 8.380 nan 0.000 0.543 426 P HA 0.212 nan 4.420 nan 0.000 0.276 426 P C 0.490 177.798 177.300 0.014 0.000 1.244 426 P CA -0.414 62.696 63.100 0.018 0.000 0.801 426 P CB 0.683 32.378 31.700 -0.008 0.000 1.006 427 I N 2.576 123.142 120.570 -0.007 0.000 2.598 427 I HA -0.003 4.116 4.170 -0.085 0.000 0.284 427 I C 1.811 177.856 176.117 -0.120 0.000 1.140 427 I CA 0.307 61.580 61.300 -0.044 0.000 1.420 427 I CB 0.120 38.091 38.000 -0.049 0.000 1.387 427 I HN 0.354 nan 8.210 nan 0.000 0.553 428 I N 2.198 122.674 120.570 -0.157 0.000 4.139 428 I HA 0.342 4.461 4.170 -0.085 0.000 0.320 428 I C -0.231 175.503 176.117 -0.638 0.000 1.290 428 I CA 0.172 61.248 61.300 -0.373 0.000 1.253 428 I CB 0.466 38.243 38.000 -0.372 0.000 1.122 428 I HN 0.166 nan 8.210 nan 0.000 0.421 429 F N 2.155 122.041 119.950 -0.106 0.000 2.565 429 F HA 0.823 5.310 4.527 -0.068 0.000 0.313 429 F C -0.189 175.499 175.800 -0.185 0.000 1.091 429 F CA -0.937 57.000 58.000 -0.105 0.000 0.915 429 F CB 2.131 41.109 39.000 -0.036 0.000 1.208 429 F HN -0.028 nan 8.300 nan 0.000 0.453 430 A N 1.588 124.381 122.820 -0.044 0.000 2.408 430 A HA 0.647 4.916 4.320 -0.085 0.000 0.295 430 A C -0.501 176.934 177.584 -0.249 0.000 1.040 430 A CA -0.700 51.186 52.037 -0.252 0.000 0.707 430 A CB 1.033 19.948 19.000 -0.141 0.000 1.235 430 A HN 0.810 nan 8.150 nan 0.000 0.418 431 S N 1.540 116.913 115.700 -0.544 0.000 2.593 431 S HA 0.198 4.617 4.470 -0.085 0.000 0.269 431 S C 0.301 174.857 174.600 -0.073 0.000 1.334 431 S CA 0.107 58.056 58.200 -0.418 0.000 1.015 431 S CB 0.646 63.439 63.200 -0.679 0.000 0.912 431 S HN 0.571 nan 8.310 nan 0.000 0.541 432 D N 1.577 121.968 120.400 -0.015 0.000 2.182 432 D HA -0.071 4.518 4.640 -0.085 0.000 0.201 432 D C 2.000 178.326 176.300 0.044 0.000 0.986 432 D CA 1.469 55.491 54.000 0.036 0.000 0.847 432 D CB -0.517 40.306 40.800 0.038 0.000 0.942 432 D HN 0.577 nan 8.370 nan 0.000 0.467 433 S N -0.092 115.633 115.700 0.042 0.000 2.368 433 S HA -0.130 4.289 4.470 -0.085 0.000 0.225 433 S C 1.677 176.314 174.600 0.061 0.000 1.030 433 S CA 0.361 58.590 58.200 0.047 0.000 0.999 433 S CB -0.310 62.931 63.200 0.068 0.000 0.844 433 S HN 0.294 nan 8.310 nan 0.000 0.459 434 F N 2.480 122.394 119.950 -0.059 0.000 2.134 434 F HA -0.064 4.412 4.527 -0.085 0.000 0.299 434 F C 1.773 177.580 175.800 0.012 0.000 1.097 434 F CA 1.223 59.204 58.000 -0.031 0.000 1.264 434 F CB -0.318 38.646 39.000 -0.061 0.000 1.001 434 F HN 0.095 nan 8.300 nan 0.000 0.479 435 L N -0.221 121.078 121.223 0.126 0.000 2.046 435 L HA -0.244 4.045 4.340 -0.085 0.000 0.208 435 L C 2.473 179.325 176.870 -0.029 0.000 1.077 435 L CA 1.551 56.434 54.840 0.070 0.000 0.747 435 L CB -1.049 41.079 42.059 0.114 0.000 0.896 435 L HN 0.226 nan 8.230 nan 0.000 0.432 436 Q N -0.239 119.540 119.800 -0.034 0.000 2.084 436 Q HA -0.242 4.047 4.340 -0.085 0.000 0.202 436 Q C 2.237 178.161 176.000 -0.126 0.000 0.978 436 Q CA 1.424 57.191 55.803 -0.061 0.000 0.844 436 Q CB -0.259 28.456 28.738 -0.038 0.000 0.898 436 Q HN 0.331 nan 8.270 nan 0.000 0.426 437 L N 0.672 121.780 121.223 -0.192 0.000 2.017 437 L HA -0.152 4.137 4.340 -0.085 0.000 0.208 437 L C 2.319 178.982 176.870 -0.345 0.000 1.073 437 L CA 2.470 57.119 54.840 -0.318 0.000 0.745 437 L CB -0.795 41.021 42.059 -0.405 0.000 0.894 437 L HN 0.323 nan 8.230 nan 0.000 0.432 438 T N -4.690 109.677 114.554 -0.311 0.000 3.081 438 T HA 0.096 4.395 4.350 -0.085 0.000 0.255 438 T C 0.853 175.513 174.700 -0.066 0.000 1.113 438 T CA 0.530 62.550 62.100 -0.132 0.000 1.082 438 T CB -0.224 68.570 68.868 -0.124 0.000 0.939 438 T HN 0.572 nan 8.240 nan 0.000 0.506 439 E N -0.941 119.192 120.200 -0.112 0.000 3.801 439 E HA -0.187 4.112 4.350 -0.085 0.000 0.319 439 E C -0.937 175.547 176.600 -0.195 0.000 0.784 439 E CA 0.531 56.836 56.400 -0.158 0.000 1.183 439 E CB -2.221 27.355 29.700 -0.207 0.000 1.601 439 E HN 0.692 nan 8.360 nan 0.000 0.441 440 Y N 1.222 121.516 120.300 -0.010 0.000 2.354 440 Y HA 0.325 4.824 4.550 -0.086 0.000 0.322 440 Y C 1.316 177.225 175.900 0.015 0.000 1.253 440 Y CA -0.095 58.010 58.100 0.008 0.000 1.272 440 Y CB 1.057 39.536 38.460 0.032 0.000 1.255 440 Y HN 0.017 nan 8.280 nan 0.000 0.500 441 S N 1.334 117.143 115.700 0.182 0.000 2.632 441 S HA 0.266 4.685 4.470 -0.085 0.000 0.267 441 S C 1.173 175.849 174.600 0.128 0.000 1.276 441 S CA -0.810 57.467 58.200 0.127 0.000 0.998 441 S CB 1.368 64.626 63.200 0.097 0.000 0.953 441 S HN 0.849 nan 8.310 nan 0.000 0.547 442 R N 1.025 121.590 120.500 0.109 0.000 2.081 442 R HA -0.169 4.120 4.340 -0.085 0.000 0.235 442 R C 2.289 178.578 176.300 -0.019 0.000 1.131 442 R CA 1.964 58.099 56.100 0.058 0.000 0.960 442 R CB -0.519 29.829 30.300 0.079 0.000 0.856 442 R HN 0.969 nan 8.270 nan 0.000 0.436 443 E N 0.089 120.340 120.200 0.085 0.000 2.204 443 E HA -0.214 4.085 4.350 -0.085 0.000 0.195 443 E C 1.338 177.930 176.600 -0.013 0.000 0.990 443 E CA 1.491 57.946 56.400 0.091 0.000 0.821 443 E CB -0.108 29.735 29.700 0.239 0.000 0.750 443 E HN 0.502 nan 8.360 nan 0.000 0.477 444 E N 0.214 120.412 120.200 -0.003 0.000 2.274 444 E HA -0.080 4.219 4.350 -0.085 0.000 0.194 444 E C 1.980 178.440 176.600 -0.233 0.000 0.996 444 E CA 1.169 57.535 56.400 -0.056 0.000 0.840 444 E CB -0.025 29.721 29.700 0.077 0.000 0.772 444 E HN 0.635 nan 8.360 nan 0.000 0.491 445 I N -2.575 117.863 120.570 -0.219 0.000 3.883 445 I HA 0.103 4.222 4.170 -0.085 0.000 0.305 445 I C 0.445 176.439 176.117 -0.206 0.000 1.247 445 I CA -0.046 61.073 61.300 -0.302 0.000 1.350 445 I CB 0.222 38.188 38.000 -0.057 0.000 1.194 445 I HN -0.203 nan 8.210 nan 0.000 0.441 446 L N 3.260 124.344 121.223 -0.233 0.000 2.525 446 L HA 0.262 4.551 4.340 -0.085 0.000 0.278 446 L C 1.449 178.185 176.870 -0.223 0.000 1.218 446 L CA 1.012 55.679 54.840 -0.288 0.000 0.878 446 L CB -0.125 41.612 42.059 -0.536 0.000 1.127 446 L HN 0.701 nan 8.230 nan 0.000 0.492 447 G N 2.552 111.250 108.800 -0.170 0.000 2.179 447 G HA2 -0.258 3.651 3.960 -0.085 0.000 0.260 447 G HA3 -0.258 3.651 3.960 -0.085 0.000 0.260 447 G C 0.310 175.165 174.900 -0.076 0.000 0.977 447 G CA -0.089 44.944 45.100 -0.112 0.000 0.641 447 G HN 0.607 nan 8.290 nan 0.000 0.533 448 R N 0.098 120.556 120.500 -0.070 0.000 2.668 448 R HA 0.458 4.747 4.340 -0.085 0.000 0.279 448 R C 0.003 176.354 176.300 0.085 0.000 0.976 448 R CA -0.855 55.234 56.100 -0.017 0.000 0.978 448 R CB 0.838 31.064 30.300 -0.123 0.000 1.133 448 R HN 0.186 nan 8.270 nan 0.000 0.484 449 N N 0.811 119.572 118.700 0.101 0.000 2.530 449 N HA -0.013 4.676 4.740 -0.085 0.000 0.273 449 N C 0.441 176.029 175.510 0.130 0.000 1.173 449 N CA -0.151 52.946 53.050 0.078 0.000 0.967 449 N CB 1.065 39.571 38.487 0.030 0.000 1.109 449 N HN 0.582 nan 8.380 nan 0.000 0.453 450 C N 2.422 121.708 119.300 -0.023 0.000 2.430 450 C HA -0.064 4.345 4.460 -0.085 0.000 0.288 450 C C 2.324 177.049 174.990 -0.442 0.000 1.448 450 C CA 0.278 59.142 59.018 -0.256 0.000 1.784 450 C CB -1.461 26.137 27.740 -0.236 0.000 1.776 450 C HN 0.782 nan 8.230 nan 0.000 0.547 451 R N 1.859 122.231 120.500 -0.213 0.000 2.303 451 R HA -0.164 4.125 4.340 -0.085 0.000 0.225 451 R C 1.744 177.944 176.300 -0.168 0.000 1.114 451 R CA 1.829 57.817 56.100 -0.187 0.000 1.007 451 R CB -1.044 29.200 30.300 -0.092 0.000 0.861 451 R HN 0.597 nan 8.270 nan 0.000 0.471 452 F N 0.043 119.948 119.950 -0.075 0.000 2.408 452 F HA 0.060 4.535 4.527 -0.086 0.000 0.300 452 F C 1.351 177.131 175.800 -0.033 0.000 1.090 452 F CA 0.485 58.442 58.000 -0.072 0.000 1.427 452 F CB -0.268 38.661 39.000 -0.118 0.000 1.070 452 F HN -0.084 nan 8.300 nan 0.000 0.549 453 L N 0.030 120.939 121.223 -0.524 0.000 2.478 453 L HA 0.049 4.338 4.340 -0.085 0.000 0.223 453 L C 1.000 177.815 176.870 -0.093 0.000 1.140 453 L CA 0.317 55.003 54.840 -0.257 0.000 0.842 453 L CB -0.588 41.259 42.059 -0.354 0.000 0.953 453 L HN 0.267 nan 8.230 nan 0.000 0.452 454 Q N -0.666 119.061 119.800 -0.121 0.000 2.260 454 Q HA 0.547 4.836 4.340 -0.085 0.000 0.238 454 Q C 0.197 176.118 176.000 -0.131 0.000 0.948 454 Q CA 0.044 55.798 55.803 -0.082 0.000 0.895 454 Q CB 1.599 30.269 28.738 -0.114 0.000 1.218 454 Q HN 0.170 nan 8.270 nan 0.000 0.470 455 G N -0.173 108.525 108.800 -0.171 0.000 2.634 455 G HA2 0.293 4.202 3.960 -0.085 0.000 0.309 455 G HA3 0.293 4.202 3.960 -0.085 0.000 0.309 455 G C -2.459 172.291 174.900 -0.250 0.000 1.299 455 G CA -0.890 43.898 45.100 -0.520 0.000 0.798 455 G HN 0.332 nan 8.290 nan 0.000 0.490 456 P HA -0.011 nan 4.420 nan 0.000 0.216 456 P C 1.083 178.383 177.300 -0.000 0.000 1.150 456 P CA 1.259 64.304 63.100 -0.092 0.000 0.843 456 P CB 0.289 31.942 31.700 -0.078 0.000 0.787 457 E N -1.736 118.525 120.200 0.102 0.000 2.479 457 E HA 0.048 4.347 4.350 -0.085 0.000 0.193 457 E C -0.061 176.517 176.600 -0.036 0.000 1.049 457 E CA 0.062 56.484 56.400 0.036 0.000 0.870 457 E CB -0.206 29.503 29.700 0.017 0.000 0.944 457 E HN 0.194 nan 8.360 nan 0.000 0.492 458 T N 1.886 116.435 114.554 -0.009 0.000 2.853 458 T HA -0.030 4.269 4.350 -0.085 0.000 0.298 458 T C -0.077 174.588 174.700 -0.058 0.000 0.978 458 T CA -0.119 61.935 62.100 -0.077 0.000 1.152 458 T CB 0.639 69.470 68.868 -0.062 0.000 0.914 458 T HN -0.008 nan 8.240 nan 0.000 0.539 459 D N 2.503 122.870 120.400 -0.056 0.000 2.358 459 D HA 0.046 4.635 4.640 -0.085 0.000 0.258 459 D C 1.112 177.406 176.300 -0.010 0.000 1.223 459 D CA -0.500 53.492 54.000 -0.013 0.000 0.886 459 D CB 0.675 41.491 40.800 0.026 0.000 1.120 459 D HN 0.259 nan 8.370 nan 0.000 0.482 460 R N 3.387 123.880 120.500 -0.011 0.000 2.148 460 R HA -0.021 4.268 4.340 -0.085 0.000 0.223 460 R C 1.740 178.039 176.300 -0.001 0.000 1.088 460 R CA 0.810 56.901 56.100 -0.013 0.000 0.985 460 R CB -0.873 29.417 30.300 -0.016 0.000 0.880 460 R HN 0.506 nan 8.270 nan 0.000 0.451 461 A N 0.696 123.522 122.820 0.009 0.000 1.908 461 A HA -0.150 4.119 4.320 -0.085 0.000 0.218 461 A C 2.150 179.751 177.584 0.028 0.000 1.181 461 A CA 2.077 54.125 52.037 0.018 0.000 0.627 461 A CB -0.787 18.227 19.000 0.023 0.000 0.818 461 A HN 0.282 nan 8.150 nan 0.000 0.445 462 T N -0.399 114.178 114.554 0.038 0.000 2.821 462 T HA -0.085 4.214 4.350 -0.085 0.000 0.267 462 T C 1.847 176.571 174.700 0.040 0.000 1.046 462 T CA 1.392 63.526 62.100 0.056 0.000 1.139 462 T CB -0.371 68.545 68.868 0.080 0.000 0.871 462 T HN 0.165 nan 8.240 nan 0.000 0.454 463 V N 1.437 121.357 119.914 0.010 0.000 2.343 463 V HA -0.173 3.896 4.120 -0.085 0.000 0.247 463 V C 2.576 178.668 176.094 -0.003 0.000 1.051 463 V CA 1.725 64.019 62.300 -0.011 0.000 1.036 463 V CB -0.579 31.222 31.823 -0.037 0.000 0.654 463 V HN 0.339 nan 8.190 nan 0.000 0.451 464 R N 0.149 120.651 120.500 0.002 0.000 2.115 464 R HA -0.149 4.140 4.340 -0.085 0.000 0.230 464 R C 2.309 178.616 176.300 0.012 0.000 1.111 464 R CA 1.340 57.441 56.100 0.002 0.000 0.976 464 R CB -0.135 30.168 30.300 0.004 0.000 0.870 464 R HN 0.486 nan 8.270 nan 0.000 0.445 465 K N 0.007 120.422 120.400 0.026 0.000 2.097 465 K HA -0.122 4.147 4.320 -0.085 0.000 0.206 465 K C 1.942 178.563 176.600 0.035 0.000 1.049 465 K CA 1.576 57.883 56.287 0.034 0.000 0.933 465 K CB -0.079 32.452 32.500 0.052 0.000 0.717 465 K HN 0.252 nan 8.250 nan 0.000 0.442 466 I N 0.470 121.067 120.570 0.045 0.000 2.286 466 I HA -0.198 3.921 4.170 -0.085 0.000 0.245 466 I C 2.492 178.605 176.117 -0.006 0.000 1.104 466 I CA 0.614 61.946 61.300 0.054 0.000 1.397 466 I CB -0.143 37.916 38.000 0.098 0.000 1.072 466 I HN 0.041 nan 8.210 nan 0.000 0.417 467 R N 1.724 122.213 120.500 -0.018 0.000 2.096 467 R HA -0.214 4.075 4.340 -0.085 0.000 0.240 467 R C 1.644 177.926 176.300 -0.030 0.000 1.139 467 R CA 1.986 58.063 56.100 -0.037 0.000 0.952 467 R CB -0.864 29.420 30.300 -0.027 0.000 0.854 467 R HN 0.263 nan 8.270 nan 0.000 0.436 468 D N -0.216 120.178 120.400 -0.010 0.000 2.144 468 D HA -0.048 4.541 4.640 -0.085 0.000 0.199 468 D C 1.668 177.968 176.300 0.000 0.000 0.984 468 D CA 1.710 55.709 54.000 -0.001 0.000 0.834 468 D CB -0.359 40.446 40.800 0.008 0.000 0.955 468 D HN 0.373 nan 8.370 nan 0.000 0.465 469 A N 0.427 123.244 122.820 -0.005 0.000 1.902 469 A HA -0.127 4.142 4.320 -0.085 0.000 0.217 469 A C 2.326 179.907 177.584 -0.005 0.000 1.181 469 A CA 0.899 52.935 52.037 -0.000 0.000 0.623 469 A CB -0.661 18.331 19.000 -0.013 0.000 0.818 469 A HN 0.202 nan 8.150 nan 0.000 0.443 470 I N -0.203 120.311 120.570 -0.093 0.000 2.252 470 I HA -0.211 3.908 4.170 -0.085 0.000 0.245 470 I C 1.768 177.879 176.117 -0.009 0.000 1.102 470 I CA 1.390 62.560 61.300 -0.216 0.000 1.385 470 I CB -0.410 37.347 38.000 -0.404 0.000 1.064 470 I HN 0.214 nan 8.210 nan 0.000 0.414 471 D N 0.759 121.155 120.400 -0.007 0.000 2.178 471 D HA -0.131 4.458 4.640 -0.085 0.000 0.201 471 D C 1.546 177.880 176.300 0.057 0.000 0.980 471 D CA 1.104 55.122 54.000 0.030 0.000 0.842 471 D CB -0.328 40.479 40.800 0.011 0.000 0.948 471 D HN 0.331 nan 8.370 nan 0.000 0.472 472 N N 0.704 119.437 118.700 0.056 0.000 2.270 472 N HA -0.005 4.684 4.740 -0.085 0.000 0.198 472 N C -0.279 175.283 175.510 0.087 0.000 1.117 472 N CA 0.067 53.152 53.050 0.059 0.000 0.845 472 N CB 0.510 39.021 38.487 0.040 0.000 0.980 472 N HN 0.246 nan 8.380 nan 0.000 0.486 473 Q N 0.206 120.099 119.800 0.155 0.000 2.452 473 Q HA -0.165 4.124 4.340 -0.085 0.000 0.318 473 Q C -0.404 175.683 176.000 0.145 0.000 1.386 473 Q CA 0.675 56.609 55.803 0.219 0.000 0.872 473 Q CB -1.894 26.919 28.738 0.125 0.000 1.151 473 Q HN 0.206 nan 8.270 nan 0.000 0.417 474 T N -0.805 113.832 114.554 0.139 0.000 2.887 474 T HA 0.448 4.747 4.350 -0.085 0.000 0.292 474 T C -0.840 173.897 174.700 0.062 0.000 1.087 474 T CA -0.489 61.659 62.100 0.080 0.000 1.009 474 T CB 1.593 70.490 68.868 0.049 0.000 1.203 474 T HN 0.396 nan 8.240 nan 0.000 0.518 475 E N 0.698 120.912 120.200 0.022 0.000 2.349 475 E HA 0.638 4.937 4.350 -0.085 0.000 0.262 475 E C -0.888 175.670 176.600 -0.070 0.000 1.088 475 E CA -0.713 55.654 56.400 -0.056 0.000 0.899 475 E CB 1.326 31.029 29.700 0.005 0.000 1.044 475 E HN 0.317 nan 8.360 nan 0.000 0.420 476 V N 1.370 121.172 119.914 -0.187 0.000 3.120 476 V HA 0.454 4.523 4.120 -0.085 0.000 0.303 476 V C -1.479 174.531 176.094 -0.140 0.000 1.238 476 V CA -0.379 61.861 62.300 -0.101 0.000 1.008 476 V CB 2.856 34.646 31.823 -0.056 0.000 1.064 476 V HN 0.938 nan 8.190 nan 0.000 0.434 477 T N 4.516 119.079 114.554 0.015 0.000 2.881 477 T HA 0.714 5.013 4.350 -0.085 0.000 0.291 477 T C -0.801 173.949 174.700 0.085 0.000 0.990 477 T CA -0.310 61.830 62.100 0.067 0.000 0.976 477 T CB 1.308 70.265 68.868 0.148 0.000 0.970 477 T HN 1.154 nan 8.240 nan 0.000 0.438 478 V N 1.268 121.262 119.914 0.133 0.000 3.181 478 V HA 0.731 4.800 4.120 -0.085 0.000 0.308 478 V C -1.560 174.672 176.094 0.229 0.000 1.214 478 V CA -1.260 61.148 62.300 0.180 0.000 1.053 478 V CB 2.232 34.175 31.823 0.202 0.000 1.069 478 V HN 0.759 nan 8.190 nan 0.000 0.441 479 Q N 1.922 121.871 119.800 0.249 0.000 2.333 479 Q HA 0.862 5.151 4.340 -0.085 0.000 0.267 479 Q C -1.071 175.185 176.000 0.427 0.000 1.012 479 Q CA -0.669 55.339 55.803 0.341 0.000 0.824 479 Q CB 2.561 31.457 28.738 0.264 0.000 1.290 479 Q HN 0.869 nan 8.270 nan 0.000 0.449 480 L N -1.171 120.244 121.223 0.320 0.000 2.540 480 L HA 0.662 4.951 4.340 -0.085 0.000 0.256 480 L C -1.209 175.437 176.870 -0.372 0.000 1.001 480 L CA -1.239 53.609 54.840 0.014 0.000 0.843 480 L CB 1.480 43.520 42.059 -0.033 0.000 1.436 480 L HN 0.523 nan 8.230 nan 0.000 0.410 481 I N 2.056 122.192 120.570 -0.724 0.000 2.441 481 I HA 0.287 4.406 4.170 -0.085 0.000 0.287 481 I C -0.025 175.698 176.117 -0.657 0.000 1.049 481 I CA 0.315 61.064 61.300 -0.919 0.000 1.381 481 I CB 0.836 38.283 38.000 -0.921 0.000 1.409 481 I HN 0.690 nan 8.210 nan 0.000 0.523 482 N N 4.128 122.271 118.700 -0.928 0.000 2.577 482 N HA 0.562 5.251 4.740 -0.085 0.000 0.285 482 N C -1.688 173.270 175.510 -0.921 0.000 1.309 482 N CA -0.780 51.787 53.050 -0.806 0.000 0.798 482 N CB 2.022 39.926 38.487 -0.972 0.000 1.463 482 N HN 0.285 nan 8.380 nan 0.000 0.518 483 Y N -0.018 120.056 120.300 -0.376 0.000 2.442 483 Y HA 0.266 4.765 4.550 -0.085 0.000 0.344 483 Y C 0.693 176.699 175.900 0.178 0.000 0.976 483 Y CA -0.831 57.227 58.100 -0.071 0.000 1.040 483 Y CB 1.704 40.136 38.460 -0.048 0.000 1.228 483 Y HN 0.459 nan 8.280 nan 0.000 0.451 484 T N -1.820 112.945 114.554 0.351 0.000 2.788 484 T HA 0.180 4.478 4.350 -0.085 0.000 0.280 484 T C 1.286 176.054 174.700 0.113 0.000 0.984 484 T CA -0.625 61.615 62.100 0.234 0.000 0.972 484 T CB 1.014 69.933 68.868 0.084 0.000 1.039 484 T HN 0.784 nan 8.240 nan 0.000 0.530 485 K N 0.090 120.364 120.400 -0.209 0.000 2.103 485 K HA -0.135 4.134 4.320 -0.085 0.000 0.207 485 K C 2.133 178.643 176.600 -0.151 0.000 1.048 485 K CA 1.726 57.744 56.287 -0.449 0.000 0.930 485 K CB -0.476 31.468 32.500 -0.926 0.000 0.716 485 K HN 0.728 nan 8.250 nan 0.000 0.444 486 S N -1.509 114.134 115.700 -0.095 0.000 2.575 486 S HA 0.174 4.593 4.470 -0.085 0.000 0.215 486 S C 1.064 175.679 174.600 0.026 0.000 0.966 486 S CA 0.289 58.466 58.200 -0.038 0.000 0.911 486 S CB 0.588 63.761 63.200 -0.045 0.000 0.780 486 S HN 0.515 nan 8.310 nan 0.000 0.514 487 G N 1.347 110.198 108.800 0.085 0.000 2.141 487 G HA2 -0.260 3.649 3.960 -0.085 0.000 0.231 487 G HA3 -0.260 3.649 3.960 -0.085 0.000 0.231 487 G C -0.133 174.888 174.900 0.202 0.000 0.984 487 G CA 0.061 45.269 45.100 0.181 0.000 0.660 487 G HN 0.761 nan 8.290 nan 0.000 0.525 488 K N 1.029 121.501 120.400 0.119 0.000 2.322 488 K HA 0.453 4.722 4.320 -0.085 0.000 0.283 488 K C 0.509 177.107 176.600 -0.004 0.000 1.042 488 K CA -0.378 55.945 56.287 0.061 0.000 0.958 488 K CB 0.340 32.870 32.500 0.050 0.000 0.984 488 K HN 0.196 nan 8.250 nan 0.000 0.473 489 K N 3.692 123.993 120.400 -0.166 0.000 2.185 489 K HA 0.254 4.523 4.320 -0.085 0.000 0.271 489 K C -0.606 175.923 176.600 -0.118 0.000 1.013 489 K CA -0.455 55.565 56.287 -0.446 0.000 0.943 489 K CB 0.513 32.695 32.500 -0.530 0.000 0.998 489 K HN 0.482 nan 8.250 nan 0.000 0.468 490 F N -1.274 118.477 119.950 -0.333 0.000 2.631 490 F HA 0.475 4.950 4.527 -0.086 0.000 0.308 490 F C -1.526 174.148 175.800 -0.210 0.000 1.097 490 F CA -1.523 56.379 58.000 -0.163 0.000 0.952 490 F CB 0.566 39.522 39.000 -0.073 0.000 1.307 490 F HN 0.397 nan 8.300 nan 0.000 0.450 491 W N 2.271 123.626 121.300 0.093 0.000 2.272 491 W HA 0.427 5.034 4.660 -0.088 0.000 0.318 491 W C -0.050 176.573 176.519 0.174 0.000 1.255 491 W CA 0.056 57.424 57.345 0.038 0.000 1.200 491 W CB 1.042 30.536 29.460 0.057 0.000 1.170 491 W HN 0.572 nan 8.180 nan 0.000 0.549 492 N N 4.610 123.502 118.700 0.320 0.000 2.524 492 N HA 0.197 4.886 4.740 -0.085 0.000 0.261 492 N C -1.687 174.023 175.510 0.333 0.000 0.998 492 N CA -0.569 52.679 53.050 0.329 0.000 0.915 492 N CB 0.793 39.383 38.487 0.173 0.000 1.187 492 N HN 0.575 nan 8.380 nan 0.000 0.507 493 L N 4.435 125.841 121.223 0.304 0.000 2.342 493 L HA 0.446 4.735 4.340 -0.085 0.000 0.285 493 L C -1.180 175.876 176.870 0.310 0.000 1.095 493 L CA -0.534 54.453 54.840 0.246 0.000 0.843 493 L CB -0.099 42.045 42.059 0.142 0.000 1.201 493 L HN 0.431 nan 8.230 nan 0.000 0.445 494 F N 5.158 125.197 119.950 0.149 0.000 2.482 494 F HA 0.427 4.903 4.527 -0.084 0.000 0.331 494 F C -0.874 175.027 175.800 0.168 0.000 1.115 494 F CA -0.699 57.392 58.000 0.150 0.000 0.955 494 F CB 1.118 40.184 39.000 0.111 0.000 1.136 494 F HN 0.555 nan 8.300 nan 0.000 0.452 495 H N 6.036 124.759 119.070 -0.578 0.000 2.547 495 H HA 0.597 5.100 4.556 -0.088 0.000 0.342 495 H C -1.857 172.991 175.328 -0.800 0.000 1.048 495 H CA -0.709 54.985 56.048 -0.591 0.000 1.204 495 H CB 1.672 31.304 29.762 -0.216 0.000 1.493 495 H HN 0.862 nan 8.280 nan 0.000 0.511 496 L N 5.306 125.786 121.223 -1.239 0.000 2.317 496 L HA 0.472 4.761 4.340 -0.085 0.000 0.281 496 L C -1.281 175.236 176.870 -0.588 0.000 1.024 496 L CA -0.308 54.111 54.840 -0.702 0.000 0.810 496 L CB 1.126 42.941 42.059 -0.407 0.000 1.240 496 L HN 0.892 nan 8.230 nan 0.000 0.427 497 Q N 4.417 124.121 119.800 -0.161 0.000 2.391 497 Q HA 0.614 4.903 4.340 -0.085 0.000 0.279 497 Q C -2.972 173.098 176.000 0.117 0.000 1.028 497 Q CA -2.079 53.719 55.803 -0.007 0.000 0.836 497 Q CB 2.139 30.892 28.738 0.025 0.000 1.414 497 Q HN 0.304 nan 8.270 nan 0.000 0.397 498 P HA 0.114 nan 4.420 nan 0.000 0.274 498 P C -0.876 176.344 177.300 -0.133 0.000 1.231 498 P CA -0.349 62.618 63.100 -0.221 0.000 0.790 498 P CB 0.733 32.261 31.700 -0.286 0.000 0.951 499 M N 2.997 122.497 119.600 -0.167 0.000 2.167 499 M HA 0.297 4.726 4.480 -0.085 0.000 0.333 499 M C -0.448 175.784 176.300 -0.114 0.000 1.030 499 M CA -0.467 54.793 55.300 -0.067 0.000 0.963 499 M CB 0.768 33.397 32.600 0.048 0.000 1.589 499 M HN 0.350 nan 8.290 nan 0.000 0.431 500 R N 2.134 122.583 120.500 -0.083 0.000 2.604 500 R HA 0.405 4.694 4.340 -0.085 0.000 0.287 500 R C -0.365 175.895 176.300 -0.066 0.000 0.970 500 R CA -0.809 55.235 56.100 -0.092 0.000 0.946 500 R CB 1.311 31.567 30.300 -0.073 0.000 1.127 500 R HN 0.652 nan 8.270 nan 0.000 0.473 501 D N 0.231 120.585 120.400 -0.077 0.000 2.425 501 D HA -0.105 4.484 4.640 -0.085 0.000 0.274 501 D C 0.786 177.062 176.300 -0.040 0.000 1.242 501 D CA -0.361 53.606 54.000 -0.055 0.000 1.060 501 D CB 0.306 41.066 40.800 -0.067 0.000 1.112 501 D HN 0.589 nan 8.370 nan 0.000 0.561 502 Q N -1.122 118.660 119.800 -0.030 0.000 2.488 502 Q HA -0.077 4.212 4.340 -0.085 0.000 0.211 502 Q C 0.455 176.441 176.000 -0.024 0.000 0.967 502 Q CA 0.834 56.623 55.803 -0.023 0.000 0.926 502 Q CB -0.203 28.525 28.738 -0.017 0.000 0.992 502 Q HN 0.314 nan 8.270 nan 0.000 0.506 503 K N -0.079 120.304 120.400 -0.029 0.000 2.372 503 K HA 0.293 4.562 4.320 -0.085 0.000 0.200 503 K C 0.828 177.409 176.600 -0.032 0.000 1.022 503 K CA 0.478 56.748 56.287 -0.028 0.000 1.125 503 K CB 0.893 33.376 32.500 -0.028 0.000 0.855 503 K HN 0.330 nan 8.250 nan 0.000 0.524 504 G N 0.988 109.765 108.800 -0.038 0.000 2.179 504 G HA2 -0.232 3.677 3.960 -0.085 0.000 0.260 504 G HA3 -0.232 3.677 3.960 -0.085 0.000 0.260 504 G C -0.599 174.269 174.900 -0.054 0.000 0.977 504 G CA 0.012 45.087 45.100 -0.041 0.000 0.641 504 G HN 0.305 nan 8.290 nan 0.000 0.533 505 D N 0.286 120.648 120.400 -0.064 0.000 2.304 505 D HA 0.419 5.008 4.640 -0.085 0.000 0.247 505 D C 0.832 177.057 176.300 -0.126 0.000 1.089 505 D CA -0.239 53.712 54.000 -0.082 0.000 0.910 505 D CB 1.908 42.663 40.800 -0.074 0.000 1.199 505 D HN 0.087 nan 8.370 nan 0.000 0.426 506 V N 2.287 122.108 119.914 -0.155 0.000 2.521 506 V HA -0.020 4.049 4.120 -0.085 0.000 0.286 506 V C 1.389 177.315 176.094 -0.280 0.000 1.034 506 V CA 0.398 62.545 62.300 -0.256 0.000 1.045 506 V CB 1.189 32.809 31.823 -0.339 0.000 0.974 506 V HN 0.581 nan 8.190 nan 0.000 0.480 507 Q N 3.698 123.290 119.800 -0.346 0.000 2.442 507 Q HA 0.181 4.470 4.340 -0.085 0.000 0.228 507 Q C -0.556 175.011 176.000 -0.721 0.000 0.902 507 Q CA 0.431 55.920 55.803 -0.523 0.000 0.933 507 Q CB 0.660 29.061 28.738 -0.562 0.000 1.071 507 Q HN 0.723 nan 8.270 nan 0.000 0.562 508 Y N -1.573 118.635 120.300 -0.154 0.000 2.638 508 Y HA 0.464 4.963 4.550 -0.083 0.000 0.339 508 Y C -1.165 174.581 175.900 -0.257 0.000 1.084 508 Y CA -1.305 56.741 58.100 -0.090 0.000 1.068 508 Y CB 1.320 39.792 38.460 0.021 0.000 1.294 508 Y HN -0.102 nan 8.280 nan 0.000 0.480 509 F N 1.507 121.592 119.950 0.225 0.000 2.480 509 F HA 0.640 5.114 4.527 -0.088 0.000 0.329 509 F C -0.383 175.500 175.800 0.138 0.000 1.091 509 F CA -0.671 57.411 58.000 0.136 0.000 0.972 509 F CB 1.277 40.337 39.000 0.100 0.000 1.150 509 F HN 0.090 nan 8.300 nan 0.000 0.467 510 I N 2.049 122.787 120.570 0.280 0.000 2.377 510 I HA 0.572 4.691 4.170 -0.085 0.000 0.293 510 I C 0.139 176.374 176.117 0.196 0.000 0.987 510 I CA -0.468 60.952 61.300 0.199 0.000 1.185 510 I CB 1.686 39.749 38.000 0.106 0.000 1.341 510 I HN 0.677 nan 8.210 nan 0.000 0.455 511 G N 5.388 114.334 108.800 0.244 0.000 2.590 511 G HA2 0.640 4.549 3.960 -0.085 0.000 0.310 511 G HA3 0.640 4.549 3.960 -0.085 0.000 0.310 511 G C -1.284 173.814 174.900 0.330 0.000 1.347 511 G CA -0.355 44.931 45.100 0.310 0.000 0.963 511 G HN 0.325 nan 8.290 nan 0.000 0.494 512 V N 2.045 122.129 119.914 0.284 0.000 2.495 512 V HA 0.494 4.563 4.120 -0.085 0.000 0.298 512 V C -0.553 175.765 176.094 0.375 0.000 1.031 512 V CA -0.757 61.728 62.300 0.308 0.000 0.871 512 V CB 1.667 33.619 31.823 0.215 0.000 0.988 512 V HN 0.769 nan 8.190 nan 0.000 0.432 513 Q N 3.463 123.494 119.800 0.384 0.000 2.333 513 Q HA 0.699 4.988 4.340 -0.085 0.000 0.267 513 Q C -1.158 175.012 176.000 0.284 0.000 1.012 513 Q CA -0.393 55.648 55.803 0.397 0.000 0.824 513 Q CB 2.443 31.438 28.738 0.428 0.000 1.290 513 Q HN 0.606 nan 8.270 nan 0.000 0.449 514 L N 3.829 125.205 121.223 0.255 0.000 2.319 514 L HA 0.470 4.759 4.340 -0.085 0.000 0.281 514 L C -1.219 175.772 176.870 0.203 0.000 1.005 514 L CA -0.504 54.445 54.840 0.182 0.000 0.828 514 L CB 1.129 43.270 42.059 0.137 0.000 1.227 514 L HN 0.656 nan 8.230 nan 0.000 0.415 515 D N 3.173 123.664 120.400 0.151 0.000 2.255 515 D HA 0.608 5.197 4.640 -0.085 0.000 0.249 515 D C -0.095 176.301 176.300 0.160 0.000 1.078 515 D CA -0.333 53.774 54.000 0.179 0.000 0.896 515 D CB 2.160 42.922 40.800 -0.063 0.000 1.194 515 D HN 0.668 nan 8.370 nan 0.000 0.429 516 G N -0.733 108.213 108.800 0.244 0.000 2.727 516 G HA2 0.415 4.324 3.960 -0.085 0.000 0.289 516 G HA3 0.415 4.324 3.960 -0.085 0.000 0.289 516 G C 0.397 175.449 174.900 0.253 0.000 1.418 516 G CA -0.308 44.902 45.100 0.183 0.000 0.818 516 G HN 0.474 nan 8.290 nan 0.000 0.486 517 T N -3.040 111.621 114.554 0.179 0.000 3.060 517 T HA 0.320 4.619 4.350 -0.085 0.000 0.249 517 T C 0.476 175.322 174.700 0.243 0.000 1.079 517 T CA 0.888 63.113 62.100 0.209 0.000 1.013 517 T CB -0.293 68.643 68.868 0.113 0.000 0.975 517 T HN 0.796 nan 8.240 nan 0.000 0.518 518 E N -0.104 120.132 120.200 0.060 0.000 2.430 518 E HA 0.362 4.661 4.350 -0.085 0.000 0.279 518 E C -1.358 174.768 176.600 -0.791 0.000 1.003 518 E CA -1.160 55.067 56.400 -0.289 0.000 0.801 518 E CB 0.407 30.020 29.700 -0.144 0.000 1.313 518 E HN 0.290 nan 8.360 nan 0.000 0.459 519 H N 0.821 119.046 119.070 -1.409 0.000 2.975 519 H HA 0.284 4.791 4.556 -0.083 0.000 0.303 519 H C -0.100 174.916 175.328 -0.521 0.000 1.023 519 H CA 0.015 55.326 56.048 -1.228 0.000 1.473 519 H CB 0.652 29.681 29.762 -1.223 0.000 1.498 519 H HN 0.499 nan 8.280 nan 0.000 0.549 520 V N 3.833 123.372 119.914 -0.626 0.000 2.837 520 V HA 0.665 4.734 4.120 -0.085 0.000 0.310 520 V C -0.011 175.903 176.094 -0.300 0.000 1.059 520 V CA -0.860 61.241 62.300 -0.331 0.000 1.004 520 V CB 1.660 33.355 31.823 -0.214 0.000 1.045 520 V HN 1.027 nan 8.190 nan 0.000 0.465 521 R N 0.245 120.665 120.500 -0.133 0.000 2.795 521 R HA 0.623 4.912 4.340 -0.085 0.000 0.268 521 R C -0.565 175.706 176.300 -0.049 0.000 1.041 521 R CA -0.538 55.521 56.100 -0.068 0.000 0.927 521 R CB 0.819 31.116 30.300 -0.004 0.000 1.235 521 R HN 0.674 nan 8.270 nan 0.000 0.463 522 D N -0.207 120.175 120.400 -0.029 0.000 3.608 522 D HA -0.374 4.215 4.640 -0.085 0.000 0.152 522 D C 1.277 177.561 176.300 -0.027 0.000 0.971 522 D CA 2.341 56.328 54.000 -0.022 0.000 1.072 522 D CB -1.254 39.536 40.800 -0.017 0.000 0.507 522 D HN 0.664 nan 8.370 nan 0.000 0.520 523 A N 0.522 123.327 122.820 -0.024 0.000 1.902 523 A HA 0.148 4.417 4.320 -0.085 0.000 0.217 523 A C 2.285 179.852 177.584 -0.028 0.000 1.181 523 A CA 3.696 55.720 52.037 -0.023 0.000 0.623 523 A CB -0.835 18.154 19.000 -0.018 0.000 0.818 523 A HN 0.707 nan 8.150 nan 0.000 0.443 524 A N -0.407 122.392 122.820 -0.034 0.000 1.933 524 A HA -0.182 4.087 4.320 -0.085 0.000 0.218 524 A C 2.056 179.611 177.584 -0.048 0.000 1.175 524 A CA 1.754 53.768 52.037 -0.040 0.000 0.628 524 A CB -0.499 18.473 19.000 -0.048 0.000 0.814 524 A HN 0.670 nan 8.150 nan 0.000 0.444 525 E N -0.412 119.750 120.200 -0.063 0.000 2.051 525 E HA -0.268 4.031 4.350 -0.085 0.000 0.192 525 E C 2.281 178.854 176.600 -0.044 0.000 0.991 525 E CA 1.431 57.790 56.400 -0.070 0.000 0.799 525 E CB -0.120 29.528 29.700 -0.086 0.000 0.748 525 E HN 0.412 nan 8.360 nan 0.000 0.449 526 R N 1.285 121.764 120.500 -0.035 0.000 2.083 526 R HA -0.153 4.136 4.340 -0.085 0.000 0.237 526 R C 1.900 178.184 176.300 -0.027 0.000 1.137 526 R CA 2.230 58.313 56.100 -0.029 0.000 0.951 526 R CB -0.438 29.848 30.300 -0.023 0.000 0.851 526 R HN 0.269 nan 8.270 nan 0.000 0.434 527 E N -1.117 119.068 120.200 -0.024 0.000 2.150 527 E HA -0.069 4.230 4.350 -0.085 0.000 0.193 527 E C 1.861 178.451 176.600 -0.017 0.000 0.985 527 E CA 1.033 57.421 56.400 -0.020 0.000 0.814 527 E CB -0.250 29.441 29.700 -0.016 0.000 0.752 527 E HN 0.621 nan 8.360 nan 0.000 0.466 528 G N 1.044 109.834 108.800 -0.017 0.000 2.421 528 G HA2 -0.231 3.678 3.960 -0.085 0.000 0.216 528 G HA3 -0.231 3.678 3.960 -0.085 0.000 0.216 528 G C 1.741 176.634 174.900 -0.011 0.000 1.171 528 G CA 0.670 45.766 45.100 -0.006 0.000 0.775 528 G HN 0.122 nan 8.290 nan 0.000 0.543 529 V N 0.937 120.836 119.914 -0.026 0.000 2.427 529 V HA -0.159 3.910 4.120 -0.085 0.000 0.248 529 V C 2.875 178.926 176.094 -0.072 0.000 1.051 529 V CA 1.889 64.160 62.300 -0.048 0.000 1.048 529 V CB -0.393 31.403 31.823 -0.045 0.000 0.666 529 V HN 0.358 nan 8.190 nan 0.000 0.456 530 M N -0.783 118.786 119.600 -0.052 0.000 2.082 530 M HA -0.230 4.199 4.480 -0.085 0.000 0.258 530 M C 2.199 178.468 176.300 -0.052 0.000 1.069 530 M CA 1.975 57.243 55.300 -0.053 0.000 1.102 530 M CB -0.523 32.056 32.600 -0.036 0.000 1.336 530 M HN 0.357 nan 8.290 nan 0.000 0.404 531 L N 1.142 122.345 121.223 -0.033 0.000 2.027 531 L HA -0.131 4.158 4.340 -0.085 0.000 0.206 531 L C 2.254 179.111 176.870 -0.022 0.000 1.074 531 L CA 1.694 56.523 54.840 -0.018 0.000 0.745 531 L CB -0.610 41.451 42.059 0.003 0.000 0.898 531 L HN 0.414 nan 8.230 nan 0.000 0.433 532 I N -2.976 117.579 120.570 -0.026 0.000 2.394 532 I HA -0.160 3.959 4.170 -0.085 0.000 0.251 532 I C 2.351 178.398 176.117 -0.117 0.000 1.136 532 I CA 1.437 62.724 61.300 -0.022 0.000 1.425 532 I CB -0.522 37.496 38.000 0.030 0.000 1.079 532 I HN 0.170 nan 8.210 nan 0.000 0.425 533 K N 2.256 122.531 120.400 -0.207 0.000 2.062 533 K HA -0.176 4.093 4.320 -0.085 0.000 0.205 533 K C 2.129 178.642 176.600 -0.145 0.000 1.051 533 K CA 1.826 57.936 56.287 -0.296 0.000 0.941 533 K CB -0.282 32.040 32.500 -0.297 0.000 0.719 533 K HN 0.253 nan 8.250 nan 0.000 0.440 534 K N -0.051 120.292 120.400 -0.095 0.000 2.063 534 K HA -0.076 4.193 4.320 -0.085 0.000 0.208 534 K C 1.769 178.337 176.600 -0.054 0.000 1.048 534 K CA 2.246 58.495 56.287 -0.062 0.000 0.928 534 K CB -0.795 31.678 32.500 -0.045 0.000 0.713 534 K HN 0.232 nan 8.250 nan 0.000 0.442 535 T N 0.327 114.856 114.554 -0.043 0.000 2.746 535 T HA -0.098 4.201 4.350 -0.085 0.000 0.267 535 T C 1.826 176.490 174.700 -0.060 0.000 1.039 535 T CA 1.387 63.466 62.100 -0.036 0.000 1.142 535 T CB -0.540 68.335 68.868 0.011 0.000 0.866 535 T HN 0.404 nan 8.240 nan 0.000 0.444 536 A N 1.644 124.444 122.820 -0.033 0.000 1.908 536 A HA -0.182 4.087 4.320 -0.085 0.000 0.218 536 A C 2.180 179.740 177.584 -0.040 0.000 1.181 536 A CA 1.815 53.848 52.037 -0.007 0.000 0.627 536 A CB -0.582 18.479 19.000 0.101 0.000 0.818 536 A HN 0.599 nan 8.150 nan 0.000 0.445 537 E N -0.687 119.485 120.200 -0.047 0.000 2.077 537 E HA -0.207 4.092 4.350 -0.085 0.000 0.193 537 E C 1.984 178.544 176.600 -0.067 0.000 0.989 537 E CA 1.203 57.575 56.400 -0.047 0.000 0.800 537 E CB -0.222 29.451 29.700 -0.044 0.000 0.746 537 E HN 0.701 nan 8.360 nan 0.000 0.452 538 N N 0.387 119.038 118.700 -0.082 0.000 2.120 538 N HA -0.137 4.552 4.740 -0.085 0.000 0.188 538 N C 1.536 176.956 175.510 -0.150 0.000 1.024 538 N CA 0.950 53.941 53.050 -0.099 0.000 0.852 538 N CB 0.106 38.538 38.487 -0.092 0.000 1.003 538 N HN 0.034 nan 8.380 nan 0.000 0.424 539 I N 0.500 120.943 120.570 -0.211 0.000 2.439 539 I HA -0.140 3.979 4.170 -0.085 0.000 0.251 539 I C 1.841 177.840 176.117 -0.197 0.000 1.139 539 I CA 1.085 62.193 61.300 -0.321 0.000 1.438 539 I CB -1.392 36.287 38.000 -0.534 0.000 1.085 539 I HN 0.275 nan 8.210 nan 0.000 0.427 540 D N 1.045 121.375 120.400 -0.117 0.000 2.104 540 D HA -0.215 4.374 4.640 -0.085 0.000 0.194 540 D C 2.078 178.341 176.300 -0.063 0.000 0.994 540 D CA 1.356 55.318 54.000 -0.063 0.000 0.830 540 D CB 0.250 41.029 40.800 -0.034 0.000 0.959 540 D HN 0.201 nan 8.370 nan 0.000 0.452 541 E N 0.093 120.251 120.200 -0.071 0.000 2.051 541 E HA -0.184 4.115 4.350 -0.085 0.000 0.192 541 E C 2.214 178.771 176.600 -0.073 0.000 0.991 541 E CA 1.043 57.406 56.400 -0.061 0.000 0.799 541 E CB -0.442 29.224 29.700 -0.057 0.000 0.748 541 E HN 0.417 nan 8.360 nan 0.000 0.449 542 A N 1.569 124.324 122.820 -0.108 0.000 1.908 542 A HA -0.113 4.156 4.320 -0.085 0.000 0.218 542 A C 2.376 179.886 177.584 -0.123 0.000 1.181 542 A CA 2.087 54.050 52.037 -0.124 0.000 0.627 542 A CB -0.514 18.380 19.000 -0.176 0.000 0.818 542 A HN 0.268 nan 8.150 nan 0.000 0.445 543 A N -0.689 122.054 122.820 -0.128 0.000 2.119 543 A HA -0.011 4.258 4.320 -0.085 0.000 0.217 543 A C 1.927 179.501 177.584 -0.017 0.000 1.153 543 A CA 1.228 53.199 52.037 -0.110 0.000 0.692 543 A CB -0.354 18.586 19.000 -0.101 0.000 0.799 543 A HN 0.529 nan 8.150 nan 0.000 0.458 544 K N -0.223 120.171 120.400 -0.011 0.000 2.218 544 K HA -0.133 4.136 4.320 -0.085 0.000 0.205 544 K C 0.960 177.574 176.600 0.023 0.000 1.046 544 K CA 1.150 57.446 56.287 0.016 0.000 0.933 544 K CB 0.048 32.545 32.500 -0.004 0.000 0.728 544 K HN 0.305 nan 8.250 nan 0.000 0.454 545 E N 0.722 120.923 120.200 0.000 0.000 2.451 545 E HA 0.128 4.427 4.350 -0.085 0.000 0.194 545 E C 0.269 176.877 176.600 0.014 0.000 1.027 545 E CA -0.070 56.334 56.400 0.006 0.000 0.914 545 E CB 0.165 29.858 29.700 -0.012 0.000 1.054 545 E HN 0.226 nan 8.360 nan 0.000 0.461 546 L N 0.000 121.241 121.223 0.029 0.000 2.949 546 L HA 0.000 4.289 4.340 -0.085 0.000 0.249 546 L CA 0.000 54.865 54.840 0.042 0.000 0.813 546 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 546 L HN 0.000 nan 8.230 nan 0.000 0.502