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 2v0v_1_C DATA FIRST_RESID 398 DATA SEQUENCE GHEIWEEFSM SFTPAVKEVV EFAKRIPGFR DLSQHDQVNL LKAGTFEVLM DATA SEQUENCE VRFASLFDAK ERTVTFLGSK KYSVDDLHSM GAGDLLNSMF EFSEKLNALQ DATA SEQUENCE LSDEEMSLFT AVVLVSADRS GIENVNSVEA LQETLIRALR TLIMKNHPNE DATA SEQUENCE ASIFTKLLLK LPDLRSLNNM HSEELLAFK 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 398 G HA2 0.000 nan 3.960 nan 0.000 0.244 398 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 398 G C 0.000 174.961 174.900 0.102 0.000 0.946 398 G CA 0.000 45.129 45.100 0.048 0.000 0.502 399 H N -0.680 118.345 119.070 -0.074 0.000 4.456 399 H HA -0.177 4.377 4.556 -0.002 0.000 0.114 399 H C 1.674 176.995 175.328 -0.011 0.000 0.650 399 H CA 2.008 57.968 56.048 -0.146 0.000 1.225 399 H CB -0.552 29.071 29.762 -0.232 0.000 0.616 399 H HN 0.583 nan 8.280 nan 0.000 0.613 400 E N 1.046 121.330 120.200 0.141 0.000 2.394 400 E HA -0.096 4.252 4.350 -0.002 0.000 0.202 400 E C 2.038 178.704 176.600 0.111 0.000 1.029 400 E CA 1.052 57.538 56.400 0.145 0.000 0.855 400 E CB -0.407 29.348 29.700 0.091 0.000 0.770 400 E HN 0.624 nan 8.360 nan 0.000 0.527 401 I N -0.801 119.798 120.570 0.048 0.000 2.756 401 I HA -0.202 3.967 4.170 -0.002 0.000 0.262 401 I C 1.971 178.039 176.117 -0.082 0.000 1.225 401 I CA 0.643 61.872 61.300 -0.117 0.000 1.472 401 I CB -0.198 37.615 38.000 -0.311 0.000 1.094 401 I HN 0.296 nan 8.210 nan 0.000 0.454 402 W N 1.149 122.358 121.300 -0.151 0.000 2.374 402 W HA -0.214 4.445 4.660 -0.003 0.000 0.288 402 W C 2.439 179.002 176.519 0.074 0.000 1.218 402 W CA 1.009 58.395 57.345 0.067 0.000 1.245 402 W CB 0.018 29.682 29.460 0.340 0.000 1.126 402 W HN 0.227 nan 8.180 nan 0.000 0.545 403 E N 0.886 121.191 120.200 0.175 0.000 2.204 403 E HA -0.238 4.111 4.350 -0.002 0.000 0.195 403 E C 1.727 178.240 176.600 -0.145 0.000 0.990 403 E CA 1.065 57.489 56.400 0.040 0.000 0.821 403 E CB -0.053 29.666 29.700 0.033 0.000 0.750 403 E HN 0.084 nan 8.360 nan 0.000 0.477 404 E N 0.034 120.040 120.200 -0.323 0.000 2.118 404 E HA -0.156 4.193 4.350 -0.002 0.000 0.195 404 E C 1.688 177.904 176.600 -0.640 0.000 0.992 404 E CA 0.649 56.680 56.400 -0.614 0.000 0.804 404 E CB -0.349 28.662 29.700 -1.149 0.000 0.741 404 E HN 0.277 nan 8.360 nan 0.000 0.458 405 F N 0.523 120.016 119.950 -0.762 0.000 2.163 405 F HA -0.023 4.503 4.527 -0.002 0.000 0.297 405 F C 2.673 178.034 175.800 -0.732 0.000 1.094 405 F CA 0.680 58.175 58.000 -0.841 0.000 1.290 405 F CB -0.995 37.621 39.000 -0.639 0.000 1.017 405 F HN -0.057 nan 8.300 nan 0.000 0.483 406 S N 0.278 115.949 115.700 -0.047 0.000 2.381 406 S HA -0.228 4.241 4.470 -0.002 0.000 0.230 406 S C 1.426 175.907 174.600 -0.199 0.000 1.052 406 S CA 1.634 59.796 58.200 -0.064 0.000 1.068 406 S CB -0.385 62.769 63.200 -0.076 0.000 0.918 406 S HN 0.282 nan 8.310 nan 0.000 0.448 407 M N -0.038 119.432 119.600 -0.217 0.000 3.179 407 M HA 0.384 4.863 4.480 -0.002 0.000 0.267 407 M C 0.385 176.550 176.300 -0.225 0.000 1.212 407 M CA -0.093 55.095 55.300 -0.186 0.000 1.105 407 M CB 0.537 33.051 32.600 -0.143 0.000 1.211 407 M HN -0.014 nan 8.290 nan 0.000 0.541 408 S N 0.154 115.643 115.700 -0.352 0.000 3.608 408 S HA 0.235 4.704 4.470 -0.002 0.000 0.234 408 S C 1.072 175.721 174.600 0.081 0.000 1.077 408 S CA -0.021 58.013 58.200 -0.277 0.000 0.827 408 S CB 0.175 63.159 63.200 -0.361 0.000 0.964 408 S HN 0.607 nan 8.310 nan 0.000 0.547 409 F N 1.234 121.378 119.950 0.324 0.000 2.262 409 F HA 0.327 4.853 4.527 -0.002 0.000 0.292 409 F C 2.435 178.262 175.800 0.044 0.000 1.081 409 F CA 0.689 58.742 58.000 0.089 0.000 1.355 409 F CB -1.789 37.058 39.000 -0.254 0.000 1.069 409 F HN 0.026 nan 8.300 nan 0.000 0.506 410 T N 2.418 117.241 114.554 0.448 0.000 2.684 410 T HA -0.081 4.268 4.350 -0.002 0.000 0.267 410 T C -0.168 174.608 174.700 0.127 0.000 1.036 410 T CA 2.172 64.421 62.100 0.248 0.000 1.148 410 T CB -1.155 67.809 68.868 0.160 0.000 0.863 410 T HN 0.203 nan 8.240 nan 0.000 0.436 411 P HA 0.130 nan 4.420 nan 0.000 0.221 411 P C 1.133 178.478 177.300 0.076 0.000 1.150 411 P CA 0.869 64.003 63.100 0.057 0.000 0.800 411 P CB -0.150 31.566 31.700 0.026 0.000 0.787 412 A N 0.029 122.920 122.820 0.119 0.000 2.172 412 A HA -0.029 4.290 4.320 -0.002 0.000 0.216 412 A C 2.294 179.921 177.584 0.071 0.000 1.154 412 A CA 0.769 52.880 52.037 0.123 0.000 0.701 412 A CB -1.492 17.657 19.000 0.248 0.000 0.789 412 A HN 0.038 nan 8.150 nan 0.000 0.465 413 V N 0.208 120.164 119.914 0.070 0.000 2.392 413 V HA -0.256 3.862 4.120 -0.002 0.000 0.249 413 V C 2.601 178.722 176.094 0.045 0.000 1.059 413 V CA 2.439 64.768 62.300 0.047 0.000 1.051 413 V CB -0.468 31.390 31.823 0.058 0.000 0.658 413 V HN 0.666 nan 8.190 nan 0.000 0.455 414 K N 0.794 121.224 120.400 0.050 0.000 2.228 414 K HA -0.124 4.195 4.320 -0.002 0.000 0.202 414 K C 2.003 178.636 176.600 0.055 0.000 1.051 414 K CA 1.290 57.607 56.287 0.050 0.000 0.960 414 K CB -0.263 32.264 32.500 0.045 0.000 0.743 414 K HN 0.661 nan 8.250 nan 0.000 0.458 415 E N 0.325 120.555 120.200 0.050 0.000 2.051 415 E HA -0.150 4.199 4.350 -0.002 0.000 0.192 415 E C 1.924 178.565 176.600 0.069 0.000 0.991 415 E CA 1.582 58.015 56.400 0.055 0.000 0.799 415 E CB -0.596 29.128 29.700 0.040 0.000 0.748 415 E HN 0.104 nan 8.360 nan 0.000 0.449 416 V N 2.005 121.936 119.914 0.027 0.000 2.469 416 V HA -0.215 3.904 4.120 -0.002 0.000 0.251 416 V C 2.574 178.737 176.094 0.114 0.000 1.064 416 V CA 1.377 63.691 62.300 0.024 0.000 1.066 416 V CB -0.474 31.326 31.823 -0.037 0.000 0.667 416 V HN 0.103 nan 8.190 nan 0.000 0.461 417 V N -0.344 119.623 119.914 0.088 0.000 2.427 417 V HA -0.162 3.956 4.120 -0.002 0.000 0.248 417 V C 2.563 178.722 176.094 0.108 0.000 1.051 417 V CA 1.729 64.087 62.300 0.096 0.000 1.048 417 V CB -0.478 31.394 31.823 0.081 0.000 0.666 417 V HN 0.535 nan 8.190 nan 0.000 0.456 418 E N -0.430 119.837 120.200 0.111 0.000 2.042 418 E HA -0.113 4.235 4.350 -0.002 0.000 0.189 418 E C 1.949 178.617 176.600 0.113 0.000 0.974 418 E CA 0.979 57.440 56.400 0.101 0.000 0.806 418 E CB -0.673 29.079 29.700 0.088 0.000 0.769 418 E HN 0.573 nan 8.360 nan 0.000 0.451 419 F N 2.193 122.129 119.950 -0.023 0.000 2.106 419 F HA -0.340 4.186 4.527 -0.003 0.000 0.299 419 F C 2.064 177.810 175.800 -0.090 0.000 1.082 419 F CA 2.069 60.042 58.000 -0.045 0.000 1.244 419 F CB -0.285 38.682 39.000 -0.054 0.000 0.997 419 F HN 0.012 nan 8.300 nan 0.000 0.486 420 A N 1.187 123.913 122.820 -0.157 0.000 1.877 420 A HA -0.210 4.109 4.320 -0.002 0.000 0.216 420 A C 2.234 179.685 177.584 -0.222 0.000 1.186 420 A CA 1.886 53.635 52.037 -0.479 0.000 0.620 420 A CB -0.709 17.924 19.000 -0.612 0.000 0.822 420 A HN 0.488 nan 8.150 nan 0.000 0.443 421 K N -0.167 120.231 120.400 -0.004 0.000 2.127 421 K HA -0.200 4.119 4.320 -0.002 0.000 0.208 421 K C 1.769 178.351 176.600 -0.029 0.000 1.047 421 K CA 1.482 57.802 56.287 0.055 0.000 0.927 421 K CB -0.361 32.173 32.500 0.057 0.000 0.716 421 K HN 0.443 nan 8.250 nan 0.000 0.450 422 R N 0.620 121.044 120.500 -0.127 0.000 2.307 422 R HA 0.155 4.494 4.340 -0.002 0.000 0.199 422 R C 0.797 176.967 176.300 -0.218 0.000 1.000 422 R CA 0.078 56.089 56.100 -0.148 0.000 1.023 422 R CB -0.060 30.153 30.300 -0.145 0.000 0.908 422 R HN 0.184 nan 8.270 nan 0.000 0.473 423 I N 3.172 123.565 120.570 -0.294 0.000 2.416 423 I HA 0.098 4.267 4.170 -0.002 0.000 0.288 423 I C -2.067 174.006 176.117 -0.073 0.000 1.051 423 I CA -2.180 58.956 61.300 -0.272 0.000 1.375 423 I CB 1.187 38.949 38.000 -0.397 0.000 1.407 423 I HN -0.303 nan 8.210 nan 0.000 0.516 424 P HA 0.120 nan 4.420 nan 0.000 0.268 424 P C 0.681 178.000 177.300 0.031 0.000 1.282 424 P CA 0.416 63.513 63.100 -0.005 0.000 0.880 424 P CB 0.426 32.121 31.700 -0.007 0.000 0.971 425 G N 2.718 111.548 108.800 0.051 0.000 2.179 425 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.220 425 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.220 425 G C 0.672 175.633 174.900 0.102 0.000 0.990 425 G CA -0.056 45.079 45.100 0.058 0.000 0.646 425 G HN 0.419 nan 8.290 nan 0.000 0.517 426 F N 2.772 122.701 119.950 -0.035 0.000 2.046 426 F HA -0.033 4.492 4.527 -0.002 0.000 0.297 426 F C 2.651 178.442 175.800 -0.015 0.000 1.123 426 F CA 2.469 60.453 58.000 -0.026 0.000 1.199 426 F CB -0.222 38.751 39.000 -0.045 0.000 0.972 426 F HN 0.214 nan 8.300 nan 0.000 0.474 427 R N 0.757 121.279 120.500 0.037 0.000 2.355 427 R HA -0.106 4.233 4.340 -0.002 0.000 0.219 427 R C 0.828 177.079 176.300 -0.082 0.000 1.107 427 R CA 1.369 57.437 56.100 -0.054 0.000 1.021 427 R CB -1.540 28.779 30.300 0.032 0.000 0.852 427 R HN 0.376 nan 8.270 nan 0.000 0.475 428 D N 0.345 120.705 120.400 -0.066 0.000 2.340 428 D HA 0.075 4.714 4.640 -0.002 0.000 0.217 428 D C 0.306 176.554 176.300 -0.088 0.000 1.081 428 D CA 0.030 53.995 54.000 -0.058 0.000 0.842 428 D CB 0.259 41.044 40.800 -0.025 0.000 0.934 428 D HN 0.218 nan 8.370 nan 0.000 0.511 429 L N 0.928 122.051 121.223 -0.166 0.000 2.468 429 L HA 0.114 4.453 4.340 -0.002 0.000 0.254 429 L C 1.268 178.045 176.870 -0.154 0.000 1.171 429 L CA -0.575 54.159 54.840 -0.177 0.000 0.809 429 L CB 0.940 42.825 42.059 -0.289 0.000 1.155 429 L HN -0.040 nan 8.230 nan 0.000 0.473 430 S N 0.459 116.097 115.700 -0.102 0.000 2.559 430 S HA -0.122 4.347 4.470 -0.002 0.000 0.282 430 S C 0.718 175.274 174.600 -0.074 0.000 1.336 430 S CA -0.061 58.103 58.200 -0.061 0.000 1.037 430 S CB 1.043 64.230 63.200 -0.021 0.000 0.853 430 S HN 0.657 nan 8.310 nan 0.000 0.523 431 Q N 1.851 121.628 119.800 -0.037 0.000 2.124 431 Q HA -0.142 4.197 4.340 -0.002 0.000 0.202 431 Q C 1.726 177.719 176.000 -0.011 0.000 0.977 431 Q CA 2.558 58.336 55.803 -0.042 0.000 0.850 431 Q CB -0.768 27.958 28.738 -0.019 0.000 0.901 431 Q HN 1.017 nan 8.270 nan 0.000 0.429 432 H N -0.023 119.011 119.070 -0.061 0.000 2.280 432 H HA -0.153 4.402 4.556 -0.002 0.000 0.294 432 H C 1.199 176.499 175.328 -0.047 0.000 1.064 432 H CA 2.483 58.505 56.048 -0.042 0.000 1.208 432 H CB -0.055 29.686 29.762 -0.034 0.000 1.365 432 H HN 0.364 nan 8.280 nan 0.000 0.511 433 D N 0.090 120.615 120.400 0.208 0.000 2.219 433 D HA -0.122 4.517 4.640 -0.002 0.000 0.205 433 D C 2.187 178.501 176.300 0.024 0.000 0.970 433 D CA 0.747 54.837 54.000 0.150 0.000 0.851 433 D CB -0.242 40.611 40.800 0.088 0.000 0.943 433 D HN 0.602 nan 8.370 nan 0.000 0.488 434 Q N 0.562 120.282 119.800 -0.133 0.000 1.895 434 Q HA -0.131 4.208 4.340 -0.002 0.000 0.217 434 Q C 2.412 178.456 176.000 0.074 0.000 1.003 434 Q CA 1.141 56.773 55.803 -0.285 0.000 0.871 434 Q CB -0.505 27.893 28.738 -0.566 0.000 0.941 434 Q HN 0.076 nan 8.270 nan 0.000 0.421 435 V N 1.896 121.818 119.914 0.014 0.000 2.357 435 V HA -0.320 3.799 4.120 -0.002 0.000 0.257 435 V C 1.631 177.745 176.094 0.033 0.000 1.082 435 V CA 2.206 64.525 62.300 0.033 0.000 1.078 435 V CB -0.629 31.170 31.823 -0.040 0.000 0.663 435 V HN 0.399 nan 8.190 nan 0.000 0.455 436 N N -1.128 117.576 118.700 0.005 0.000 2.416 436 N HA 0.001 4.739 4.740 -0.002 0.000 0.177 436 N C 1.340 176.899 175.510 0.081 0.000 1.036 436 N CA 0.414 53.472 53.050 0.014 0.000 0.901 436 N CB -0.136 38.350 38.487 -0.002 0.000 0.976 436 N HN 0.268 nan 8.380 nan 0.000 0.444 437 L N 0.631 121.946 121.223 0.154 0.000 2.072 437 L HA 0.110 4.449 4.340 -0.002 0.000 0.205 437 L C 1.893 178.853 176.870 0.149 0.000 1.079 437 L CA 1.044 55.996 54.840 0.188 0.000 0.752 437 L CB -0.874 41.394 42.059 0.347 0.000 0.906 437 L HN 0.155 nan 8.230 nan 0.000 0.436 438 L N -0.848 120.490 121.223 0.191 0.000 2.012 438 L HA -0.290 4.049 4.340 -0.002 0.000 0.210 438 L C 2.562 179.472 176.870 0.067 0.000 1.073 438 L CA 1.467 56.380 54.840 0.121 0.000 0.748 438 L CB -0.396 41.758 42.059 0.159 0.000 0.891 438 L HN 0.224 nan 8.230 nan 0.000 0.431 439 K N -0.583 119.850 120.400 0.054 0.000 2.057 439 K HA -0.166 4.153 4.320 -0.002 0.000 0.207 439 K C 2.091 178.699 176.600 0.014 0.000 1.049 439 K CA 1.477 57.778 56.287 0.024 0.000 0.931 439 K CB -0.154 32.348 32.500 0.003 0.000 0.714 439 K HN 0.324 nan 8.250 nan 0.000 0.440 440 A N 0.110 122.942 122.820 0.020 0.000 1.903 440 A HA 0.036 4.354 4.320 -0.002 0.000 0.213 440 A C 2.089 179.681 177.584 0.014 0.000 1.185 440 A CA 1.480 53.521 52.037 0.007 0.000 0.628 440 A CB -0.297 18.710 19.000 0.012 0.000 0.830 440 A HN 0.399 nan 8.150 nan 0.000 0.446 441 G N -2.081 106.734 108.800 0.025 0.000 3.126 441 G HA2 0.202 4.161 3.960 -0.002 0.000 0.224 441 G HA3 0.202 4.161 3.960 -0.002 0.000 0.224 441 G C 1.095 175.995 174.900 0.001 0.000 1.142 441 G CA 0.954 46.063 45.100 0.015 0.000 0.759 441 G HN 0.322 nan 8.290 nan 0.000 0.550 442 T N 0.769 115.330 114.554 0.011 0.000 2.803 442 T HA -0.175 4.174 4.350 -0.002 0.000 0.269 442 T C 1.786 176.464 174.700 -0.036 0.000 1.052 442 T CA 1.163 63.253 62.100 -0.016 0.000 1.136 442 T CB -0.241 68.631 68.868 0.007 0.000 0.864 442 T HN 0.357 nan 8.240 nan 0.000 0.467 443 F N 2.213 122.075 119.950 -0.145 0.000 2.113 443 F HA -0.052 4.474 4.527 -0.002 0.000 0.297 443 F C 2.262 177.941 175.800 -0.203 0.000 1.103 443 F CA 1.249 59.129 58.000 -0.200 0.000 1.248 443 F CB -0.235 38.645 39.000 -0.201 0.000 0.999 443 F HN 0.175 nan 8.300 nan 0.000 0.475 444 E N 0.005 120.165 120.200 -0.067 0.000 2.209 444 E HA -0.181 4.168 4.350 -0.002 0.000 0.196 444 E C 2.298 178.761 176.600 -0.229 0.000 0.993 444 E CA 1.446 57.740 56.400 -0.177 0.000 0.819 444 E CB -0.537 29.121 29.700 -0.070 0.000 0.745 444 E HN 0.389 nan 8.360 nan 0.000 0.477 445 V N 1.708 121.490 119.914 -0.219 0.000 2.453 445 V HA -0.195 3.924 4.120 -0.002 0.000 0.247 445 V C 2.296 178.228 176.094 -0.269 0.000 1.048 445 V CA 1.157 63.316 62.300 -0.234 0.000 1.049 445 V CB -0.400 31.279 31.823 -0.240 0.000 0.672 445 V HN 0.253 nan 8.190 nan 0.000 0.457 446 L N -1.063 119.920 121.223 -0.400 0.000 2.027 446 L HA -0.165 4.174 4.340 -0.002 0.000 0.206 446 L C 2.704 179.200 176.870 -0.623 0.000 1.074 446 L CA 1.343 55.807 54.840 -0.627 0.000 0.745 446 L CB -0.652 40.872 42.059 -0.892 0.000 0.898 446 L HN 0.291 nan 8.230 nan 0.000 0.433 447 M N -0.329 118.900 119.600 -0.619 0.000 2.080 447 M HA -0.168 4.311 4.480 -0.002 0.000 0.260 447 M C 2.426 178.798 176.300 0.120 0.000 1.068 447 M CA 1.510 56.618 55.300 -0.320 0.000 1.109 447 M CB -1.250 31.070 32.600 -0.466 0.000 1.342 447 M HN 0.092 nan 8.290 nan 0.000 0.405 448 V N 0.153 120.145 119.914 0.131 0.000 2.233 448 V HA -0.273 3.846 4.120 -0.002 0.000 0.247 448 V C 2.598 178.814 176.094 0.202 0.000 1.050 448 V CA 1.694 64.137 62.300 0.239 0.000 1.010 448 V CB -0.794 31.149 31.823 0.200 0.000 0.637 448 V HN 0.424 nan 8.190 nan 0.000 0.444 449 R N -1.079 119.515 120.500 0.157 0.000 2.185 449 R HA -0.186 4.153 4.340 -0.002 0.000 0.247 449 R C 1.795 178.348 176.300 0.422 0.000 1.159 449 R CA 1.639 57.892 56.100 0.255 0.000 0.988 449 R CB -0.399 30.072 30.300 0.283 0.000 0.871 449 R HN 0.507 nan 8.270 nan 0.000 0.458 450 F N -1.513 118.468 119.950 0.052 0.000 2.678 450 F HA 0.289 4.815 4.527 -0.002 0.000 0.305 450 F C 1.838 177.728 175.800 0.151 0.000 1.090 450 F CA -0.421 57.628 58.000 0.082 0.000 1.272 450 F CB -0.145 38.915 39.000 0.100 0.000 1.060 450 F HN -0.087 nan 8.300 nan 0.000 0.576 451 A N -0.095 122.934 122.820 0.348 0.000 2.014 451 A HA -0.108 4.211 4.320 -0.002 0.000 0.218 451 A C 2.333 180.050 177.584 0.222 0.000 1.163 451 A CA 1.616 53.853 52.037 0.332 0.000 0.652 451 A CB -0.856 18.254 19.000 0.183 0.000 0.808 451 A HN 0.327 nan 8.150 nan 0.000 0.449 452 S N 0.701 116.471 115.700 0.117 0.000 2.383 452 S HA -0.145 4.324 4.470 -0.002 0.000 0.229 452 S C 1.704 176.295 174.600 -0.014 0.000 1.030 452 S CA 1.504 59.728 58.200 0.040 0.000 1.002 452 S CB -0.841 62.363 63.200 0.008 0.000 0.829 452 S HN 0.507 nan 8.310 nan 0.000 0.467 453 L N -0.568 120.596 121.223 -0.099 0.000 2.362 453 L HA 0.188 4.527 4.340 -0.002 0.000 0.219 453 L C 0.945 177.631 176.870 -0.306 0.000 1.134 453 L CA 0.321 55.003 54.840 -0.263 0.000 0.807 453 L CB -0.686 41.115 42.059 -0.429 0.000 0.927 453 L HN 0.225 nan 8.230 nan 0.000 0.447 454 F N -0.038 119.899 119.950 -0.022 0.000 2.368 454 F HA 0.205 4.731 4.527 -0.002 0.000 0.308 454 F C 0.624 176.434 175.800 0.018 0.000 1.198 454 F CA -0.139 57.875 58.000 0.023 0.000 1.130 454 F CB 0.664 39.709 39.000 0.076 0.000 1.300 454 F HN -0.165 nan 8.300 nan 0.000 0.537 455 D N 0.114 120.727 120.400 0.355 0.000 2.312 455 D HA 0.219 4.858 4.640 -0.002 0.000 0.229 455 D C -0.039 176.431 176.300 0.283 0.000 1.337 455 D CA -0.180 53.947 54.000 0.210 0.000 0.964 455 D CB 1.405 42.281 40.800 0.128 0.000 1.456 455 D HN 0.545 nan 8.370 nan 0.000 0.547 456 A N 3.412 126.349 122.820 0.194 0.000 2.119 456 A HA -0.071 4.247 4.320 -0.002 0.000 0.217 456 A C 1.855 179.549 177.584 0.184 0.000 1.153 456 A CA 1.131 53.305 52.037 0.229 0.000 0.692 456 A CB 0.172 19.164 19.000 -0.014 0.000 0.799 456 A HN 0.404 nan 8.150 nan 0.000 0.458 457 K N 0.044 120.514 120.400 0.116 0.000 1.974 457 K HA -0.042 4.276 4.320 -0.002 0.000 0.211 457 K C 1.967 178.614 176.600 0.079 0.000 1.039 457 K CA 1.383 57.716 56.287 0.077 0.000 0.947 457 K CB -0.212 32.317 32.500 0.048 0.000 0.735 457 K HN 0.228 nan 8.250 nan 0.000 0.441 458 E N 0.593 120.838 120.200 0.074 0.000 2.118 458 E HA -0.164 4.185 4.350 -0.002 0.000 0.195 458 E C 0.293 176.934 176.600 0.069 0.000 0.992 458 E CA 0.880 57.315 56.400 0.057 0.000 0.804 458 E CB -0.020 29.706 29.700 0.044 0.000 0.741 458 E HN 0.238 nan 8.360 nan 0.000 0.458 459 R N -0.459 120.120 120.500 0.132 0.000 3.908 459 R HA -0.112 4.227 4.340 -0.002 0.000 0.381 459 R C -0.366 175.971 176.300 0.062 0.000 1.135 459 R CA 0.982 57.150 56.100 0.113 0.000 0.990 459 R CB -2.376 27.919 30.300 -0.008 0.000 1.557 459 R HN 0.340 nan 8.270 nan 0.000 0.535 460 T N -3.026 111.603 114.554 0.125 0.000 2.841 460 T HA 0.560 4.909 4.350 -0.002 0.000 0.283 460 T C -0.035 174.700 174.700 0.058 0.000 1.000 460 T CA -0.721 61.424 62.100 0.074 0.000 0.977 460 T CB 2.415 71.289 68.868 0.010 0.000 0.979 460 T HN 0.034 nan 8.240 nan 0.000 0.446 461 V N 3.268 123.147 119.914 -0.059 0.000 2.530 461 V HA 0.471 4.590 4.120 -0.002 0.000 0.282 461 V C -0.090 175.724 176.094 -0.467 0.000 1.048 461 V CA 0.153 62.169 62.300 -0.473 0.000 0.997 461 V CB 1.096 32.333 31.823 -0.976 0.000 0.987 461 V HN 1.157 nan 8.190 nan 0.000 0.477 462 T N 8.404 122.682 114.554 -0.459 0.000 2.772 462 T HA 0.484 4.833 4.350 -0.002 0.000 0.288 462 T C -0.607 173.873 174.700 -0.368 0.000 0.994 462 T CA 0.035 61.943 62.100 -0.320 0.000 0.951 462 T CB 0.330 69.091 68.868 -0.178 0.000 0.933 462 T HN 0.415 nan 8.240 nan 0.000 0.447 463 F N 2.370 122.242 119.950 -0.130 0.000 2.396 463 F HA 0.356 4.882 4.527 -0.002 0.000 0.343 463 F C 1.011 176.710 175.800 -0.168 0.000 1.104 463 F CA -1.481 56.413 58.000 -0.176 0.000 1.161 463 F CB 0.424 39.343 39.000 -0.135 0.000 1.146 463 F HN 0.405 nan 8.300 nan 0.000 0.522 464 L N 4.113 125.334 121.223 -0.004 0.000 3.153 464 L HA -0.118 4.220 4.340 -0.002 0.000 0.307 464 L C 0.996 177.848 176.870 -0.031 0.000 0.932 464 L CA 1.125 55.922 54.840 -0.072 0.000 1.069 464 L CB -1.195 40.776 42.059 -0.147 0.000 1.621 464 L HN 1.017 nan 8.230 nan 0.000 0.419 465 G N 1.482 110.265 108.800 -0.027 0.000 2.173 465 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.174 465 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.174 465 G C 0.406 175.307 174.900 0.001 0.000 1.025 465 G CA -0.204 44.887 45.100 -0.016 0.000 0.706 465 G HN 0.575 nan 8.290 nan 0.000 0.499 466 S N -0.374 115.318 115.700 -0.013 0.000 3.367 466 S HA -0.202 4.266 4.470 -0.002 0.000 0.375 466 S C 1.095 175.690 174.600 -0.008 0.000 0.962 466 S CA 1.432 59.615 58.200 -0.028 0.000 1.229 466 S CB -0.374 62.800 63.200 -0.043 0.000 0.905 466 S HN 0.664 nan 8.310 nan 0.000 0.482 467 K N 1.729 122.188 120.400 0.098 0.000 2.083 467 K HA 0.119 4.437 4.320 -0.002 0.000 0.246 467 K C 0.301 176.940 176.600 0.066 0.000 1.160 467 K CA 0.083 56.488 56.287 0.197 0.000 1.060 467 K CB 0.140 32.989 32.500 0.581 0.000 1.417 467 K HN 0.399 nan 8.250 nan 0.000 0.329 468 K N 1.766 122.035 120.400 -0.218 0.000 2.383 468 K HA 0.085 4.404 4.320 -0.002 0.000 0.286 468 K C -0.132 176.166 176.600 -0.503 0.000 1.051 468 K CA 0.241 56.370 56.287 -0.265 0.000 0.974 468 K CB 0.401 32.780 32.500 -0.202 0.000 0.968 468 K HN 0.249 nan 8.250 nan 0.000 0.475 469 Y N 0.312 120.547 120.300 -0.107 0.000 2.986 469 Y HA 0.459 5.008 4.550 -0.002 0.000 0.266 469 Y C 0.091 175.964 175.900 -0.045 0.000 1.419 469 Y CA -0.561 57.511 58.100 -0.045 0.000 1.147 469 Y CB 1.046 39.499 38.460 -0.011 0.000 1.106 469 Y HN 0.491 nan 8.280 nan 0.000 0.678 470 S N -1.077 114.723 115.700 0.166 0.000 2.720 470 S HA 0.133 4.602 4.470 -0.002 0.000 0.318 470 S C -0.151 174.474 174.600 0.042 0.000 0.872 470 S CA -0.043 58.195 58.200 0.063 0.000 0.794 470 S CB 0.145 63.367 63.200 0.037 0.000 1.009 470 S HN 0.690 nan 8.310 nan 0.000 0.491 471 V N 0.861 120.744 119.914 -0.051 0.000 2.871 471 V HA 0.153 4.272 4.120 -0.002 0.000 0.256 471 V C 1.564 177.622 176.094 -0.061 0.000 1.082 471 V CA 1.742 63.969 62.300 -0.121 0.000 1.105 471 V CB -0.433 31.112 31.823 -0.463 0.000 0.713 471 V HN 0.792 nan 8.190 nan 0.000 0.473 472 D N 1.254 121.619 120.400 -0.059 0.000 2.351 472 D HA -0.082 4.557 4.640 -0.002 0.000 0.216 472 D C 1.017 177.332 176.300 0.025 0.000 0.968 472 D CA 1.437 55.427 54.000 -0.017 0.000 0.899 472 D CB 0.057 40.842 40.800 -0.026 0.000 0.907 472 D HN 0.643 nan 8.370 nan 0.000 0.514 473 D N -0.934 119.490 120.400 0.040 0.000 2.520 473 D HA 0.094 4.733 4.640 -0.002 0.000 0.223 473 D C 2.121 178.457 176.300 0.060 0.000 1.186 473 D CA -0.202 53.832 54.000 0.056 0.000 0.821 473 D CB 0.433 41.267 40.800 0.057 0.000 1.072 473 D HN 0.169 nan 8.370 nan 0.000 0.518 474 L N 0.549 121.801 121.223 0.049 0.000 2.083 474 L HA -0.142 4.196 4.340 -0.002 0.000 0.209 474 L C 2.373 179.230 176.870 -0.021 0.000 1.083 474 L CA 1.087 55.935 54.840 0.012 0.000 0.752 474 L CB -0.290 41.768 42.059 -0.002 0.000 0.899 474 L HN 0.177 nan 8.230 nan 0.000 0.433 475 H N -0.698 118.374 119.070 0.003 0.000 2.389 475 H HA -0.083 4.472 4.556 -0.002 0.000 0.299 475 H C 2.230 177.558 175.328 0.001 0.000 1.081 475 H CA 1.739 57.790 56.048 0.006 0.000 1.345 475 H CB 0.163 29.926 29.762 0.003 0.000 1.393 475 H HN 0.353 nan 8.280 nan 0.000 0.520 476 S N -0.760 115.011 115.700 0.119 0.000 2.660 476 S HA 0.079 4.548 4.470 -0.002 0.000 0.227 476 S C 1.657 176.278 174.600 0.035 0.000 0.948 476 S CA -0.120 58.118 58.200 0.065 0.000 0.948 476 S CB 0.071 63.303 63.200 0.054 0.000 0.779 476 S HN 0.163 nan 8.310 nan 0.000 0.487 477 M N 0.486 120.095 119.600 0.015 0.000 2.691 477 M HA 0.358 4.836 4.480 -0.002 0.000 0.261 477 M C 1.882 178.147 176.300 -0.058 0.000 1.227 477 M CA 1.435 56.727 55.300 -0.014 0.000 1.197 477 M CB 0.182 32.769 32.600 -0.022 0.000 1.294 477 M HN 0.554 nan 8.290 nan 0.000 0.508 478 G N 0.040 108.790 108.800 -0.082 0.000 2.383 478 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.229 478 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.229 478 G C 0.577 175.309 174.900 -0.280 0.000 1.089 478 G CA 0.069 45.105 45.100 -0.108 0.000 0.640 478 G HN 0.809 nan 8.290 nan 0.000 0.510 479 A N 1.651 124.203 122.820 -0.446 0.000 3.017 479 A HA 0.621 4.940 4.320 -0.002 0.000 0.283 479 A C 1.777 178.769 177.584 -0.988 0.000 1.892 479 A CA 1.492 52.864 52.037 -1.109 0.000 1.469 479 A CB -1.231 17.395 19.000 -0.623 0.000 0.999 479 A HN 2.532 nan 8.150 nan 0.000 0.605 480 G N 1.942 110.222 108.800 -0.867 0.000 3.149 480 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.685 480 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.685 480 G C -0.015 174.825 174.900 -0.100 0.000 1.589 480 G CA 0.190 45.085 45.100 -0.341 0.000 1.187 480 G HN 0.659 nan 8.290 nan 0.000 0.604 481 D N 0.521 120.892 120.400 -0.049 0.000 2.349 481 D HA 0.105 4.743 4.640 -0.002 0.000 0.215 481 D C 2.427 178.748 176.300 0.035 0.000 1.016 481 D CA 0.248 54.206 54.000 -0.071 0.000 0.870 481 D CB 0.173 40.950 40.800 -0.038 0.000 0.917 481 D HN 0.370 nan 8.370 nan 0.000 0.524 482 L N 0.554 121.829 121.223 0.086 0.000 2.013 482 L HA -0.183 4.156 4.340 -0.002 0.000 0.212 482 L C 1.542 178.583 176.870 0.285 0.000 1.073 482 L CA 1.790 56.683 54.840 0.089 0.000 0.753 482 L CB -0.593 41.571 42.059 0.176 0.000 0.890 482 L HN 0.112 nan 8.230 nan 0.000 0.432 483 L N -0.362 121.088 121.223 0.377 0.000 2.083 483 L HA -0.212 4.127 4.340 -0.002 0.000 0.209 483 L C 2.525 179.571 176.870 0.292 0.000 1.083 483 L CA 1.699 56.789 54.840 0.416 0.000 0.752 483 L CB -1.072 41.204 42.059 0.362 0.000 0.899 483 L HN 0.544 nan 8.230 nan 0.000 0.433 484 N N -0.144 118.629 118.700 0.123 0.000 2.058 484 N HA -0.231 4.508 4.740 -0.002 0.000 0.191 484 N C 2.064 177.691 175.510 0.196 0.000 1.037 484 N CA 1.679 54.786 53.050 0.095 0.000 0.848 484 N CB 0.036 38.464 38.487 -0.098 0.000 1.021 484 N HN 0.168 nan 8.380 nan 0.000 0.422 485 S N 0.369 116.179 115.700 0.183 0.000 2.380 485 S HA -0.120 4.349 4.470 -0.002 0.000 0.229 485 S C 2.052 176.783 174.600 0.218 0.000 1.043 485 S CA 1.301 59.626 58.200 0.208 0.000 1.038 485 S CB -0.161 63.190 63.200 0.250 0.000 0.872 485 S HN 0.365 nan 8.310 nan 0.000 0.456 486 M N -0.777 118.978 119.600 0.258 0.000 2.200 486 M HA -0.025 4.454 4.480 -0.002 0.000 0.265 486 M C 1.904 178.197 176.300 -0.013 0.000 1.066 486 M CA 1.112 56.591 55.300 0.297 0.000 1.127 486 M CB -0.460 32.469 32.600 0.548 0.000 1.379 486 M HN 0.422 nan 8.290 nan 0.000 0.420 487 F N 2.396 122.085 119.950 -0.435 0.000 2.043 487 F HA -0.284 4.241 4.527 -0.002 0.000 0.297 487 F C 2.381 177.945 175.800 -0.394 0.000 1.121 487 F CA 2.236 59.705 58.000 -0.884 0.000 1.199 487 F CB -0.539 38.163 39.000 -0.497 0.000 0.968 487 F HN 0.202 nan 8.300 nan 0.000 0.478 488 E N 0.123 120.222 120.200 -0.168 0.000 2.033 488 E HA -0.329 4.019 4.350 -0.002 0.000 0.199 488 E C 2.345 178.861 176.600 -0.140 0.000 1.011 488 E CA 1.926 58.225 56.400 -0.168 0.000 0.815 488 E CB -1.670 28.067 29.700 0.061 0.000 0.755 488 E HN 0.543 nan 8.360 nan 0.000 0.451 489 F N 3.661 123.536 119.950 -0.126 0.000 2.026 489 F HA -0.280 4.246 4.527 -0.002 0.000 0.296 489 F C 2.757 178.481 175.800 -0.128 0.000 1.133 489 F CA 2.615 60.568 58.000 -0.080 0.000 1.188 489 F CB -0.761 38.240 39.000 0.003 0.000 0.968 489 F HN 0.080 nan 8.300 nan 0.000 0.476 490 S N -0.209 115.361 115.700 -0.217 0.000 2.392 490 S HA -0.382 4.087 4.470 -0.002 0.000 0.232 490 S C 1.985 176.354 174.600 -0.386 0.000 1.041 490 S CA 1.561 59.582 58.200 -0.297 0.000 1.026 490 S CB -1.222 61.994 63.200 0.026 0.000 0.845 490 S HN 0.766 nan 8.310 nan 0.000 0.465 491 E N 1.804 121.688 120.200 -0.527 0.000 2.118 491 E HA -0.199 4.150 4.350 -0.002 0.000 0.195 491 E C 1.869 178.253 176.600 -0.360 0.000 0.992 491 E CA 1.253 57.323 56.400 -0.551 0.000 0.804 491 E CB -0.079 29.118 29.700 -0.838 0.000 0.741 491 E HN 0.611 nan 8.360 nan 0.000 0.458 492 K N -0.067 120.124 120.400 -0.348 0.000 2.243 492 K HA -0.064 4.255 4.320 -0.002 0.000 0.201 492 K C 2.125 178.548 176.600 -0.295 0.000 1.051 492 K CA 0.545 56.668 56.287 -0.274 0.000 0.970 492 K CB 0.019 32.383 32.500 -0.226 0.000 0.755 492 K HN 0.202 nan 8.250 nan 0.000 0.465 493 L N 1.626 122.615 121.223 -0.390 0.000 2.307 493 L HA 0.058 4.397 4.340 -0.002 0.000 0.211 493 L C 1.189 177.911 176.870 -0.247 0.000 1.099 493 L CA 1.321 55.934 54.840 -0.380 0.000 0.816 493 L CB -0.167 41.566 42.059 -0.543 0.000 0.952 493 L HN 0.015 nan 8.230 nan 0.000 0.455 494 N N 0.123 118.699 118.700 -0.206 0.000 2.446 494 N HA 0.048 4.787 4.740 -0.002 0.000 0.179 494 N C 1.668 177.113 175.510 -0.108 0.000 1.054 494 N CA 0.976 53.953 53.050 -0.121 0.000 0.905 494 N CB -0.107 38.331 38.487 -0.082 0.000 0.973 494 N HN 0.453 nan 8.380 nan 0.000 0.448 495 A N 0.091 122.827 122.820 -0.140 0.000 2.119 495 A HA 0.065 4.384 4.320 -0.002 0.000 0.216 495 A C 1.707 179.225 177.584 -0.111 0.000 1.152 495 A CA 0.465 52.434 52.037 -0.114 0.000 0.708 495 A CB -0.147 18.777 19.000 -0.127 0.000 0.805 495 A HN 0.075 nan 8.150 nan 0.000 0.460 496 L N -1.242 119.892 121.223 -0.149 0.000 2.610 496 L HA 0.054 4.393 4.340 -0.002 0.000 0.232 496 L C 1.053 177.847 176.870 -0.127 0.000 1.149 496 L CA 0.748 55.483 54.840 -0.175 0.000 0.872 496 L CB -0.758 41.151 42.059 -0.249 0.000 0.992 496 L HN 0.455 nan 8.230 nan 0.000 0.447 497 Q N -0.251 119.514 119.800 -0.059 0.000 2.408 497 Q HA -0.233 4.106 4.340 -0.002 0.000 0.290 497 Q C -0.159 175.892 176.000 0.085 0.000 1.221 497 Q CA 0.646 56.460 55.803 0.020 0.000 0.895 497 Q CB -1.600 27.174 28.738 0.059 0.000 1.241 497 Q HN 0.414 nan 8.270 nan 0.000 0.494 498 L N -0.455 120.775 121.223 0.011 0.000 2.479 498 L HA 0.145 4.484 4.340 -0.002 0.000 0.270 498 L C 1.116 178.049 176.870 0.104 0.000 1.236 498 L CA 0.483 55.365 54.840 0.070 0.000 0.823 498 L CB 0.149 42.203 42.059 -0.009 0.000 1.098 498 L HN 0.328 nan 8.230 nan 0.000 0.500 499 S N -0.854 114.926 115.700 0.134 0.000 2.610 499 S HA 0.122 4.591 4.470 -0.002 0.000 0.273 499 S C 0.487 175.132 174.600 0.075 0.000 1.274 499 S CA -0.700 57.551 58.200 0.084 0.000 1.023 499 S CB 1.337 64.581 63.200 0.072 0.000 0.962 499 S HN 0.593 nan 8.310 nan 0.000 0.523 500 D N 1.043 121.479 120.400 0.059 0.000 2.309 500 D HA -0.069 4.570 4.640 -0.002 0.000 0.212 500 D C 1.583 177.931 176.300 0.081 0.000 0.968 500 D CA 1.153 55.191 54.000 0.064 0.000 0.882 500 D CB -0.070 40.760 40.800 0.049 0.000 0.918 500 D HN 0.846 nan 8.370 nan 0.000 0.503 501 E N 0.677 120.924 120.200 0.079 0.000 2.086 501 E HA -0.136 4.213 4.350 -0.002 0.000 0.190 501 E C 1.390 178.057 176.600 0.112 0.000 0.975 501 E CA 0.567 57.020 56.400 0.087 0.000 0.813 501 E CB 0.198 29.938 29.700 0.068 0.000 0.768 501 E HN 0.289 nan 8.360 nan 0.000 0.457 502 E N 0.301 120.570 120.200 0.116 0.000 2.072 502 E HA -0.194 4.154 4.350 -0.002 0.000 0.191 502 E C 1.999 178.702 176.600 0.171 0.000 0.985 502 E CA 1.048 57.531 56.400 0.139 0.000 0.801 502 E CB -0.148 29.633 29.700 0.135 0.000 0.750 502 E HN 0.179 nan 8.360 nan 0.000 0.452 503 M N 1.412 121.101 119.600 0.147 0.000 2.082 503 M HA -0.217 4.262 4.480 -0.002 0.000 0.258 503 M C 2.416 178.850 176.300 0.223 0.000 1.071 503 M CA 2.168 57.575 55.300 0.178 0.000 1.103 503 M CB -0.783 31.887 32.600 0.117 0.000 1.307 503 M HN 0.099 nan 8.290 nan 0.000 0.409 504 S N -0.513 115.295 115.700 0.180 0.000 2.400 504 S HA -0.177 4.291 4.470 -0.002 0.000 0.232 504 S C 2.091 176.851 174.600 0.267 0.000 1.025 504 S CA 1.613 59.943 58.200 0.217 0.000 0.993 504 S CB -0.786 62.542 63.200 0.215 0.000 0.808 504 S HN 0.593 nan 8.310 nan 0.000 0.478 505 L N -0.570 120.787 121.223 0.223 0.000 2.072 505 L HA 0.076 4.415 4.340 -0.002 0.000 0.205 505 L C 2.387 179.400 176.870 0.239 0.000 1.079 505 L CA 1.482 56.444 54.840 0.204 0.000 0.752 505 L CB -0.499 41.666 42.059 0.176 0.000 0.906 505 L HN 0.375 nan 8.230 nan 0.000 0.436 506 F N 0.620 120.638 119.950 0.112 0.000 2.091 506 F HA -0.312 4.214 4.527 -0.002 0.000 0.299 506 F C 2.441 178.299 175.800 0.098 0.000 1.103 506 F CA 2.213 60.269 58.000 0.094 0.000 1.228 506 F CB -0.833 38.207 39.000 0.067 0.000 0.984 506 F HN 0.021 nan 8.300 nan 0.000 0.477 507 T N 0.770 115.361 114.554 0.060 0.000 2.624 507 T HA -0.308 4.041 4.350 -0.002 0.000 0.268 507 T C 2.194 176.911 174.700 0.027 0.000 1.041 507 T CA 2.099 64.166 62.100 -0.056 0.000 1.159 507 T CB -1.098 67.725 68.868 -0.074 0.000 0.863 507 T HN 0.400 nan 8.240 nan 0.000 0.434 508 A N 0.602 123.579 122.820 0.262 0.000 1.917 508 A HA -0.097 4.222 4.320 -0.002 0.000 0.219 508 A C 2.625 180.225 177.584 0.026 0.000 1.182 508 A CA 1.682 53.834 52.037 0.191 0.000 0.633 508 A CB -1.146 17.914 19.000 0.099 0.000 0.819 508 A HN 0.364 nan 8.150 nan 0.000 0.448 509 V N -0.631 119.268 119.914 -0.025 0.000 2.343 509 V HA -0.215 3.903 4.120 -0.002 0.000 0.247 509 V C 2.571 178.578 176.094 -0.145 0.000 1.051 509 V CA 2.009 64.279 62.300 -0.051 0.000 1.036 509 V CB -0.392 31.441 31.823 0.016 0.000 0.654 509 V HN 0.384 nan 8.190 nan 0.000 0.451 510 V N -0.356 119.362 119.914 -0.326 0.000 2.427 510 V HA -0.189 3.930 4.120 -0.002 0.000 0.248 510 V C 2.297 178.315 176.094 -0.127 0.000 1.051 510 V CA 1.920 64.050 62.300 -0.283 0.000 1.048 510 V CB -0.338 31.241 31.823 -0.407 0.000 0.666 510 V HN 0.568 nan 8.190 nan 0.000 0.456 511 L N 0.098 121.273 121.223 -0.080 0.000 2.093 511 L HA -0.040 4.298 4.340 -0.002 0.000 0.208 511 L C 2.034 178.910 176.870 0.010 0.000 1.085 511 L CA 2.004 56.825 54.840 -0.030 0.000 0.755 511 L CB -0.321 41.728 42.059 -0.016 0.000 0.904 511 L HN 0.149 nan 8.230 nan 0.000 0.435 512 V N -0.760 119.165 119.914 0.018 0.000 3.623 512 V HA 0.055 4.174 4.120 -0.002 0.000 0.271 512 V C 1.752 177.879 176.094 0.054 0.000 1.248 512 V CA 1.086 63.432 62.300 0.076 0.000 1.156 512 V CB -0.392 31.489 31.823 0.098 0.000 0.870 512 V HN 0.458 nan 8.190 nan 0.000 0.453 513 S N 0.378 116.088 115.700 0.016 0.000 2.540 513 S HA 0.409 4.878 4.470 -0.002 0.000 0.218 513 S C 1.165 175.769 174.600 0.007 0.000 0.977 513 S CA 0.238 58.443 58.200 0.009 0.000 0.918 513 S CB 0.208 63.399 63.200 -0.014 0.000 0.806 513 S HN 0.551 nan 8.310 nan 0.000 0.496 514 A N 2.238 125.066 122.820 0.014 0.000 2.536 514 A HA 0.144 4.462 4.320 -0.002 0.000 0.234 514 A C 0.292 177.888 177.584 0.020 0.000 1.076 514 A CA -0.203 51.843 52.037 0.015 0.000 0.769 514 A CB -0.110 18.908 19.000 0.030 0.000 1.020 514 A HN 0.299 nan 8.150 nan 0.000 0.508 515 D N -0.384 120.022 120.400 0.010 0.000 2.472 515 D HA 0.089 4.728 4.640 -0.002 0.000 0.248 515 D C 0.889 177.202 176.300 0.021 0.000 1.174 515 D CA 0.355 54.360 54.000 0.008 0.000 0.883 515 D CB 0.446 41.243 40.800 -0.006 0.000 1.149 515 D HN 0.375 nan 8.370 nan 0.000 0.488 516 R N 2.177 122.690 120.500 0.021 0.000 2.323 516 R HA 0.018 4.357 4.340 -0.002 0.000 0.198 516 R C 2.059 178.375 176.300 0.027 0.000 0.988 516 R CA 0.287 56.404 56.100 0.028 0.000 1.041 516 R CB -0.307 30.006 30.300 0.022 0.000 0.926 516 R HN 0.393 nan 8.270 nan 0.000 0.476 517 S N -0.204 115.507 115.700 0.019 0.000 2.380 517 S HA -0.158 4.310 4.470 -0.002 0.000 0.229 517 S C 1.582 176.202 174.600 0.033 0.000 1.043 517 S CA 1.664 59.874 58.200 0.016 0.000 1.038 517 S CB -0.188 63.014 63.200 0.005 0.000 0.872 517 S HN 0.558 nan 8.310 nan 0.000 0.456 518 G N -0.186 108.645 108.800 0.051 0.000 3.707 518 G HA2 0.453 4.411 3.960 -0.002 0.000 0.286 518 G HA3 0.453 4.411 3.960 -0.002 0.000 0.286 518 G C -0.186 174.814 174.900 0.168 0.000 1.112 518 G CA -0.384 44.775 45.100 0.098 0.000 0.861 518 G HN 0.402 nan 8.290 nan 0.000 0.534 519 I N 0.365 120.995 120.570 0.101 0.000 2.354 519 I HA 0.231 4.400 4.170 -0.002 0.000 0.292 519 I C 1.230 177.339 176.117 -0.013 0.000 0.989 519 I CA -0.417 60.937 61.300 0.091 0.000 1.188 519 I CB 2.060 40.099 38.000 0.066 0.000 1.342 519 I HN 0.114 nan 8.210 nan 0.000 0.457 520 E N 3.186 123.304 120.200 -0.138 0.000 2.051 520 E HA -0.160 4.189 4.350 -0.002 0.000 0.192 520 E C 0.356 176.881 176.600 -0.125 0.000 0.991 520 E CA 1.075 57.322 56.400 -0.256 0.000 0.799 520 E CB 0.107 29.530 29.700 -0.462 0.000 0.748 520 E HN 0.413 nan 8.360 nan 0.000 0.449 521 N N -0.288 118.363 118.700 -0.082 0.000 2.617 521 N HA 0.073 4.812 4.740 -0.002 0.000 0.263 521 N C -0.129 175.369 175.510 -0.020 0.000 1.074 521 N CA -0.074 52.946 53.050 -0.049 0.000 0.841 521 N CB 1.641 40.097 38.487 -0.051 0.000 1.221 521 N HN -0.218 nan 8.380 nan 0.000 0.529 522 V N 2.592 122.499 119.914 -0.011 0.000 3.235 522 V HA -0.003 4.115 4.120 -0.002 0.000 0.259 522 V C 1.593 177.692 176.094 0.008 0.000 1.133 522 V CA 0.547 62.850 62.300 0.005 0.000 1.128 522 V CB -0.439 31.389 31.823 0.008 0.000 0.757 522 V HN 0.517 nan 8.190 nan 0.000 0.469 523 N N 1.356 120.056 118.700 0.000 0.000 2.013 523 N HA -0.192 4.547 4.740 -0.002 0.000 0.195 523 N C 2.245 177.760 175.510 0.007 0.000 1.051 523 N CA 2.111 55.163 53.050 0.004 0.000 0.851 523 N CB -0.742 37.743 38.487 -0.002 0.000 1.044 523 N HN 0.534 nan 8.380 nan 0.000 0.422 524 S N 0.286 115.987 115.700 0.001 0.000 2.392 524 S HA -0.151 4.318 4.470 -0.002 0.000 0.232 524 S C 2.022 176.631 174.600 0.015 0.000 1.041 524 S CA 1.623 59.825 58.200 0.002 0.000 1.026 524 S CB -0.761 62.433 63.200 -0.010 0.000 0.845 524 S HN 0.103 nan 8.310 nan 0.000 0.465 525 V N 1.442 121.367 119.914 0.019 0.000 2.358 525 V HA -0.062 4.056 4.120 -0.002 0.000 0.246 525 V C 2.752 178.873 176.094 0.045 0.000 1.047 525 V CA 2.114 64.438 62.300 0.039 0.000 1.035 525 V CB -0.936 30.913 31.823 0.044 0.000 0.658 525 V HN 0.510 nan 8.190 nan 0.000 0.452 526 E N 0.011 120.231 120.200 0.034 0.000 2.208 526 E HA -0.080 4.268 4.350 -0.002 0.000 0.193 526 E C 2.223 178.846 176.600 0.039 0.000 0.988 526 E CA 1.018 57.440 56.400 0.037 0.000 0.828 526 E CB -0.244 29.474 29.700 0.029 0.000 0.763 526 E HN 0.590 nan 8.360 nan 0.000 0.478 527 A N 0.319 123.159 122.820 0.033 0.000 1.968 527 A HA -0.119 4.199 4.320 -0.002 0.000 0.217 527 A C 2.000 179.609 177.584 0.040 0.000 1.169 527 A CA 0.747 52.803 52.037 0.032 0.000 0.638 527 A CB -0.354 18.660 19.000 0.023 0.000 0.812 527 A HN 0.283 nan 8.150 nan 0.000 0.446 528 L N 0.530 121.781 121.223 0.047 0.000 2.005 528 L HA -0.201 4.138 4.340 -0.002 0.000 0.207 528 L C 2.738 179.648 176.870 0.065 0.000 1.072 528 L CA 2.738 57.614 54.840 0.060 0.000 0.744 528 L CB -0.888 41.220 42.059 0.082 0.000 0.895 528 L HN 0.674 nan 8.230 nan 0.000 0.433 529 Q N -1.343 118.498 119.800 0.067 0.000 2.224 529 Q HA -0.219 4.119 4.340 -0.002 0.000 0.203 529 Q C 1.942 177.987 176.000 0.076 0.000 0.970 529 Q CA 1.833 57.678 55.803 0.070 0.000 0.865 529 Q CB -0.650 28.127 28.738 0.064 0.000 0.922 529 Q HN 0.626 nan 8.270 nan 0.000 0.445 530 E N -0.003 120.236 120.200 0.066 0.000 2.347 530 E HA -0.096 4.253 4.350 -0.002 0.000 0.196 530 E C 1.110 177.745 176.600 0.058 0.000 1.008 530 E CA 1.193 57.632 56.400 0.065 0.000 0.852 530 E CB 0.236 29.967 29.700 0.052 0.000 0.783 530 E HN 0.455 nan 8.360 nan 0.000 0.505 531 T N 0.434 115.020 114.554 0.053 0.000 2.939 531 T HA 0.053 4.401 4.350 -0.002 0.000 0.254 531 T C 1.760 176.491 174.700 0.053 0.000 1.041 531 T CA 0.241 62.368 62.100 0.045 0.000 1.142 531 T CB 0.122 69.014 68.868 0.039 0.000 0.874 531 T HN 0.116 nan 8.240 nan 0.000 0.452 532 L N 0.275 121.537 121.223 0.064 0.000 2.141 532 L HA 0.036 4.375 4.340 -0.002 0.000 0.209 532 L C 2.297 179.231 176.870 0.106 0.000 1.094 532 L CA 1.012 55.897 54.840 0.075 0.000 0.763 532 L CB -0.489 41.613 42.059 0.072 0.000 0.908 532 L HN 0.228 nan 8.230 nan 0.000 0.437 533 I N -0.337 120.308 120.570 0.124 0.000 2.546 533 I HA -0.196 3.973 4.170 -0.002 0.000 0.255 533 I C 2.746 178.924 176.117 0.102 0.000 1.163 533 I CA 0.871 62.280 61.300 0.182 0.000 1.457 533 I CB -0.122 38.016 38.000 0.229 0.000 1.092 533 I HN 0.097 nan 8.210 nan 0.000 0.434 534 R N 0.298 120.831 120.500 0.055 0.000 2.094 534 R HA -0.212 4.127 4.340 -0.002 0.000 0.239 534 R C 2.228 178.527 176.300 -0.003 0.000 1.137 534 R CA 1.899 58.003 56.100 0.007 0.000 0.943 534 R CB -0.422 29.886 30.300 0.014 0.000 0.850 534 R HN 0.412 nan 8.270 nan 0.000 0.433 535 A N -0.151 122.687 122.820 0.029 0.000 2.066 535 A HA -0.070 4.249 4.320 -0.002 0.000 0.218 535 A C 1.875 179.490 177.584 0.051 0.000 1.157 535 A CA 0.741 52.797 52.037 0.033 0.000 0.670 535 A CB -0.219 18.807 19.000 0.043 0.000 0.804 535 A HN 0.318 nan 8.150 nan 0.000 0.453 536 L N -1.134 120.140 121.223 0.085 0.000 2.130 536 L HA 0.083 4.422 4.340 -0.002 0.000 0.200 536 L C 2.398 179.307 176.870 0.064 0.000 1.075 536 L CA 1.150 56.077 54.840 0.144 0.000 0.768 536 L CB -0.456 41.770 42.059 0.279 0.000 0.933 536 L HN 0.209 nan 8.230 nan 0.000 0.451 537 R N -0.042 120.378 120.500 -0.133 0.000 2.143 537 R HA -0.229 4.109 4.340 -0.002 0.000 0.239 537 R C 2.198 178.345 176.300 -0.255 0.000 1.126 537 R CA 2.547 58.305 56.100 -0.570 0.000 0.927 537 R CB -1.309 28.544 30.300 -0.745 0.000 0.860 537 R HN 0.693 nan 8.270 nan 0.000 0.433 538 T N 0.567 115.031 114.554 -0.151 0.000 2.536 538 T HA -0.256 4.093 4.350 -0.002 0.000 0.263 538 T C 1.965 176.651 174.700 -0.024 0.000 1.115 538 T CA 1.712 63.768 62.100 -0.074 0.000 1.180 538 T CB -0.917 67.926 68.868 -0.041 0.000 0.864 538 T HN 0.223 nan 8.240 nan 0.000 0.419 539 L N 1.325 122.554 121.223 0.008 0.000 2.137 539 L HA 0.001 4.340 4.340 -0.002 0.000 0.213 539 L C 2.359 179.277 176.870 0.080 0.000 1.085 539 L CA 1.236 56.101 54.840 0.042 0.000 0.760 539 L CB -0.840 41.256 42.059 0.063 0.000 0.893 539 L HN 0.499 nan 8.230 nan 0.000 0.434 540 I N -1.913 118.713 120.570 0.093 0.000 2.480 540 I HA -0.236 3.933 4.170 -0.002 0.000 0.251 540 I C 2.332 178.536 176.117 0.145 0.000 1.124 540 I CA 0.743 62.152 61.300 0.182 0.000 1.444 540 I CB -0.374 37.699 38.000 0.121 0.000 1.098 540 I HN 0.218 nan 8.210 nan 0.000 0.428 541 M N 0.932 120.558 119.600 0.044 0.000 2.195 541 M HA -0.254 4.224 4.480 -0.002 0.000 0.260 541 M C 2.297 178.613 176.300 0.027 0.000 1.066 541 M CA 1.884 57.197 55.300 0.022 0.000 1.089 541 M CB -0.823 31.763 32.600 -0.023 0.000 1.377 541 M HN 0.240 nan 8.290 nan 0.000 0.411 542 K N 0.800 121.213 120.400 0.021 0.000 2.029 542 K HA -0.046 4.273 4.320 -0.002 0.000 0.205 542 K C 1.420 177.998 176.600 -0.037 0.000 1.042 542 K CA 1.504 57.789 56.287 -0.004 0.000 0.949 542 K CB 0.039 32.535 32.500 -0.006 0.000 0.740 542 K HN 0.227 nan 8.250 nan 0.000 0.442 543 N N -0.286 118.378 118.700 -0.059 0.000 2.331 543 N HA -0.057 4.682 4.740 -0.002 0.000 0.180 543 N C -0.276 174.939 175.510 -0.492 0.000 1.019 543 N CA 0.700 53.603 53.050 -0.243 0.000 0.881 543 N CB 0.225 38.562 38.487 -0.250 0.000 0.972 543 N HN 0.255 nan 8.380 nan 0.000 0.435 544 H N -0.990 118.079 119.070 -0.001 0.000 2.348 544 H HA 0.204 4.758 4.556 -0.002 0.000 0.232 544 H C -2.001 173.326 175.328 -0.001 0.000 1.419 544 H CA -1.521 54.527 56.048 -0.001 0.000 1.416 544 H CB 1.360 31.124 29.762 0.002 0.000 1.510 544 H HN 0.116 nan 8.280 nan 0.000 0.507 545 P HA -0.143 nan 4.420 nan 0.000 0.210 545 P C 1.120 178.443 177.300 0.038 0.000 1.189 545 P CA 1.238 64.356 63.100 0.029 0.000 0.920 545 P CB 0.489 32.192 31.700 0.004 0.000 0.782 546 N N -0.871 117.851 118.700 0.036 0.000 2.268 546 N HA 0.015 4.754 4.740 -0.002 0.000 0.204 546 N C -0.172 175.363 175.510 0.041 0.000 1.124 546 N CA 0.328 53.397 53.050 0.031 0.000 0.838 546 N CB -0.000 38.498 38.487 0.020 0.000 0.994 546 N HN 0.219 nan 8.380 nan 0.000 0.489 547 E N 0.597 120.837 120.200 0.067 0.000 2.368 547 E HA 0.243 4.592 4.350 -0.002 0.000 0.283 547 E C 1.161 177.794 176.600 0.055 0.000 1.476 547 E CA -0.334 56.109 56.400 0.071 0.000 1.786 547 E CB 0.075 29.859 29.700 0.141 0.000 1.518 547 E HN 0.163 nan 8.360 nan 0.000 0.456 548 A N 0.856 123.703 122.820 0.044 0.000 1.851 548 A HA -0.261 4.058 4.320 -0.002 0.000 0.216 548 A C 2.144 179.761 177.584 0.054 0.000 1.195 548 A CA 2.028 54.094 52.037 0.048 0.000 0.622 548 A CB -0.801 18.222 19.000 0.039 0.000 0.831 548 A HN 0.468 nan 8.150 nan 0.000 0.444 549 S N 0.157 115.875 115.700 0.031 0.000 2.520 549 S HA -0.104 4.364 4.470 -0.002 0.000 0.249 549 S C 1.631 176.223 174.600 -0.013 0.000 0.983 549 S CA 1.249 59.458 58.200 0.015 0.000 0.958 549 S CB -0.778 62.422 63.200 -0.001 0.000 0.750 549 S HN 0.489 nan 8.310 nan 0.000 0.527 550 I N 0.430 120.984 120.570 -0.026 0.000 2.252 550 I HA -0.114 4.055 4.170 -0.002 0.000 0.245 550 I C 2.267 178.348 176.117 -0.060 0.000 1.102 550 I CA 1.487 62.731 61.300 -0.093 0.000 1.385 550 I CB -0.611 37.280 38.000 -0.181 0.000 1.064 550 I HN 0.362 nan 8.210 nan 0.000 0.414 551 F N 1.945 121.831 119.950 -0.107 0.000 2.171 551 F HA -0.224 4.301 4.527 -0.002 0.000 0.300 551 F C 2.574 178.343 175.800 -0.053 0.000 1.090 551 F CA 1.806 59.759 58.000 -0.078 0.000 1.293 551 F CB -0.294 38.687 39.000 -0.031 0.000 1.013 551 F HN -0.071 nan 8.300 nan 0.000 0.486 552 T N 0.897 115.415 114.554 -0.059 0.000 2.607 552 T HA -0.254 4.095 4.350 -0.002 0.000 0.267 552 T C 1.863 176.449 174.700 -0.190 0.000 1.049 552 T CA 2.105 64.123 62.100 -0.136 0.000 1.162 552 T CB -0.298 68.557 68.868 -0.022 0.000 0.863 552 T HN 0.257 nan 8.240 nan 0.000 0.424 553 K N 0.534 120.848 120.400 -0.144 0.000 2.280 553 K HA 0.067 4.385 4.320 -0.002 0.000 0.202 553 K C 2.233 178.709 176.600 -0.208 0.000 1.047 553 K CA 0.627 56.827 56.287 -0.146 0.000 0.942 553 K CB -0.206 32.216 32.500 -0.128 0.000 0.739 553 K HN 0.298 nan 8.250 nan 0.000 0.457 554 L N 0.697 121.744 121.223 -0.294 0.000 2.023 554 L HA -0.134 4.205 4.340 -0.002 0.000 0.205 554 L C 2.157 178.861 176.870 -0.276 0.000 1.073 554 L CA 1.110 55.696 54.840 -0.424 0.000 0.745 554 L CB -0.217 41.572 42.059 -0.450 0.000 0.900 554 L HN 0.236 nan 8.230 nan 0.000 0.435 555 L N -0.285 120.740 121.223 -0.330 0.000 2.353 555 L HA -0.214 4.124 4.340 -0.002 0.000 0.220 555 L C 2.247 179.090 176.870 -0.046 0.000 1.133 555 L CA 0.774 55.496 54.840 -0.196 0.000 0.798 555 L CB -0.156 41.649 42.059 -0.423 0.000 0.922 555 L HN 0.378 nan 8.230 nan 0.000 0.445 556 L N -0.892 120.302 121.223 -0.048 0.000 2.375 556 L HA -0.066 4.273 4.340 -0.002 0.000 0.215 556 L C 2.160 179.084 176.870 0.090 0.000 1.108 556 L CA 0.155 54.998 54.840 0.005 0.000 0.830 556 L CB -0.278 41.770 42.059 -0.018 0.000 0.959 556 L HN 0.141 nan 8.230 nan 0.000 0.457 557 K N 0.751 121.247 120.400 0.160 0.000 2.442 557 K HA -0.076 4.242 4.320 -0.002 0.000 0.199 557 K C 1.843 178.643 176.600 0.333 0.000 1.044 557 K CA 0.984 57.495 56.287 0.373 0.000 0.941 557 K CB -0.407 32.383 32.500 0.483 0.000 0.759 557 K HN 0.384 nan 8.250 nan 0.000 0.472 558 L N 1.093 122.442 121.223 0.211 0.000 2.068 558 L HA -0.056 4.282 4.340 -0.002 0.000 0.204 558 L C -0.537 176.357 176.870 0.040 0.000 1.076 558 L CA 0.902 55.806 54.840 0.107 0.000 0.753 558 L CB -1.676 40.430 42.059 0.078 0.000 0.910 558 L HN 0.051 nan 8.230 nan 0.000 0.439 559 P HA -0.055 nan 4.420 nan 0.000 0.236 559 P C 0.448 177.748 177.300 0.000 0.000 1.177 559 P CA 1.037 64.144 63.100 0.012 0.000 0.773 559 P CB 0.090 31.799 31.700 0.015 0.000 0.878 560 D N -0.256 120.155 120.400 0.019 0.000 2.149 560 D HA -0.024 4.614 4.640 -0.002 0.000 0.201 560 D C 1.969 178.162 176.300 -0.178 0.000 0.972 560 D CA 0.910 54.900 54.000 -0.017 0.000 0.835 560 D CB -0.618 40.252 40.800 0.118 0.000 0.966 560 D HN 0.149 nan 8.370 nan 0.000 0.476 561 L N -0.071 121.037 121.223 -0.193 0.000 2.179 561 L HA 0.014 4.353 4.340 -0.002 0.000 0.208 561 L C 2.288 179.106 176.870 -0.087 0.000 1.096 561 L CA 0.438 55.123 54.840 -0.257 0.000 0.779 561 L CB -0.121 41.824 42.059 -0.190 0.000 0.922 561 L HN -0.127 nan 8.230 nan 0.000 0.443 562 R N 0.075 120.541 120.500 -0.056 0.000 2.083 562 R HA -0.133 4.205 4.340 -0.002 0.000 0.237 562 R C 2.417 178.683 176.300 -0.057 0.000 1.137 562 R CA 2.020 58.096 56.100 -0.041 0.000 0.951 562 R CB -0.755 29.526 30.300 -0.032 0.000 0.851 562 R HN 0.179 nan 8.270 nan 0.000 0.434 563 S N 0.178 115.842 115.700 -0.060 0.000 2.348 563 S HA -0.046 4.422 4.470 -0.002 0.000 0.221 563 S C 1.846 176.399 174.600 -0.079 0.000 1.033 563 S CA 1.393 59.551 58.200 -0.068 0.000 1.010 563 S CB -0.312 62.860 63.200 -0.047 0.000 0.891 563 S HN 0.276 nan 8.310 nan 0.000 0.442 564 L N 1.605 122.802 121.223 -0.043 0.000 2.042 564 L HA -0.203 4.136 4.340 -0.002 0.000 0.210 564 L C 2.379 179.292 176.870 0.071 0.000 1.076 564 L CA 1.321 56.197 54.840 0.061 0.000 0.749 564 L CB -0.817 41.274 42.059 0.053 0.000 0.893 564 L HN 0.459 nan 8.230 nan 0.000 0.432 565 N N 0.258 118.986 118.700 0.048 0.000 2.013 565 N HA -0.186 4.553 4.740 -0.002 0.000 0.195 565 N C 1.036 176.311 175.510 -0.391 0.000 1.051 565 N CA 1.036 53.927 53.050 -0.265 0.000 0.851 565 N CB 0.081 38.546 38.487 -0.035 0.000 1.044 565 N HN 0.242 nan 8.380 nan 0.000 0.422 566 N N 0.436 119.001 118.700 -0.225 0.000 2.542 566 N HA -0.001 4.738 4.740 -0.002 0.000 0.234 566 N C 0.232 175.599 175.510 -0.237 0.000 1.257 566 N CA 0.324 53.247 53.050 -0.212 0.000 0.883 566 N CB 0.454 38.857 38.487 -0.140 0.000 1.197 566 N HN 0.470 nan 8.380 nan 0.000 0.488 567 M N -1.536 117.874 119.600 -0.315 0.000 1.923 567 M HA 0.141 4.620 4.480 -0.002 0.000 0.249 567 M C -0.066 175.947 176.300 -0.477 0.000 1.178 567 M CA 0.577 55.602 55.300 -0.459 0.000 1.033 567 M CB 0.667 32.926 32.600 -0.569 0.000 1.801 567 M HN -0.004 nan 8.290 nan 0.000 0.629 568 H N -1.682 117.248 119.070 -0.234 0.000 3.780 568 H HA 0.364 4.919 4.556 -0.002 0.000 0.266 568 H C 1.289 176.391 175.328 -0.377 0.000 1.144 568 H CA 0.763 56.711 56.048 -0.166 0.000 1.176 568 H CB 0.063 29.832 29.762 0.011 0.000 1.690 568 H HN 0.372 nan 8.280 nan 0.000 0.835 569 S N -0.116 115.220 115.700 -0.608 0.000 2.461 569 S HA -0.034 4.434 4.470 -0.002 0.000 0.228 569 S C 1.710 176.059 174.600 -0.419 0.000 1.005 569 S CA 0.530 58.260 58.200 -0.783 0.000 0.942 569 S CB 0.392 62.980 63.200 -1.020 0.000 0.776 569 S HN 0.291 nan 8.310 nan 0.000 0.514 570 E N 1.505 121.528 120.200 -0.296 0.000 2.097 570 E HA -0.196 4.152 4.350 -0.002 0.000 0.196 570 E C 1.218 177.649 176.600 -0.282 0.000 1.000 570 E CA 1.630 57.889 56.400 -0.235 0.000 0.804 570 E CB -0.103 29.504 29.700 -0.154 0.000 0.740 570 E HN 0.696 nan 8.360 nan 0.000 0.454 571 E N -0.675 119.408 120.200 -0.195 0.000 2.481 571 E HA 0.094 4.442 4.350 -0.002 0.000 0.198 571 E C 1.322 177.791 176.600 -0.219 0.000 1.027 571 E CA 0.043 56.345 56.400 -0.165 0.000 0.900 571 E CB 0.437 30.249 29.700 0.187 0.000 0.993 571 E HN 0.190 nan 8.360 nan 0.000 0.482 572 L N -1.077 119.903 121.223 -0.406 0.000 2.624 572 L HA 0.269 4.608 4.340 -0.002 0.000 0.222 572 L C 1.645 178.176 176.870 -0.565 0.000 1.046 572 L CA 0.154 54.468 54.840 -0.876 0.000 0.872 572 L CB 0.146 41.424 42.059 -1.300 0.000 1.190 572 L HN 0.072 nan 8.230 nan 0.000 0.487 573 L N 0.282 121.310 121.223 -0.324 0.000 2.356 573 L HA 0.393 4.731 4.340 -0.002 0.000 0.193 573 L C 1.348 178.217 176.870 -0.001 0.000 1.087 573 L CA 0.253 55.055 54.840 -0.064 0.000 0.817 573 L CB 0.133 42.146 42.059 -0.076 0.000 1.035 573 L HN 0.095 nan 8.230 nan 0.000 0.482 574 A N -0.461 122.247 122.820 -0.187 0.000 2.519 574 A HA -0.065 4.253 4.320 -0.002 0.000 0.275 574 A C 0.087 177.448 177.584 -0.371 0.000 1.082 574 A CA 0.988 52.901 52.037 -0.207 0.000 0.841 574 A CB -0.774 18.082 19.000 -0.239 0.000 0.984 574 A HN 0.519 nan 8.150 nan 0.000 0.531 575 F N 0.623 120.571 119.950 -0.002 0.000 2.743 575 F HA 0.280 4.806 4.527 -0.002 0.000 0.356 575 F C 0.666 176.477 175.800 0.019 0.000 0.845 575 F CA 0.390 58.404 58.000 0.023 0.000 1.058 575 F CB 0.620 39.649 39.000 0.049 0.000 0.952 575 F HN 0.568 nan 8.300 nan 0.000 0.620 576 K N 0.000 120.509 120.400 0.182 0.000 2.780 576 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 576 K CA 0.000 56.353 56.287 0.110 0.000 0.838 576 K CB 0.000 32.567 32.500 0.112 0.000 1.064 576 K HN 0.000 nan 8.250 nan 0.000 0.543