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 2x83_1_C DATA FIRST_RESID 401 DATA SEQUENCE PIVQNLQGQM VHQAISPRTL NAWVKVVEEK AFSPEVIPMF SALSEGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPVHAGP IAPGQMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMYS 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 401 P HA 0.000 nan 4.420 nan 0.000 0.216 401 P C 0.000 177.267 177.300 -0.054 0.000 1.155 401 P CA 0.000 63.067 63.100 -0.056 0.000 0.800 401 P CB 0.000 31.651 31.700 -0.081 0.000 0.726 402 I N 1.340 121.915 120.570 0.009 0.000 2.331 402 I HA 0.487 4.661 4.170 0.006 0.000 0.292 402 I C 0.778 176.885 176.117 -0.016 0.000 0.998 402 I CA -0.649 60.664 61.300 0.021 0.000 1.267 402 I CB 1.287 39.318 38.000 0.052 0.000 1.386 402 I HN 0.400 nan 8.210 nan 0.000 0.476 403 V N 4.230 124.130 119.914 -0.023 0.000 3.130 403 V HA 0.611 4.734 4.120 0.006 0.000 0.310 403 V C -0.874 175.211 176.094 -0.016 0.000 1.158 403 V CA -0.973 61.311 62.300 -0.028 0.000 1.029 403 V CB 2.032 33.828 31.823 -0.045 0.000 1.057 403 V HN 0.658 nan 8.190 nan 0.000 0.436 404 Q N 2.582 122.373 119.800 -0.016 0.000 2.259 404 Q HA 0.418 4.762 4.340 0.006 0.000 0.249 404 Q C 0.476 176.469 176.000 -0.012 0.000 0.914 404 Q CA 0.054 55.850 55.803 -0.011 0.000 0.904 404 Q CB 0.506 29.238 28.738 -0.011 0.000 1.213 404 Q HN 0.924 nan 8.270 nan 0.000 0.428 405 N N 1.787 120.482 118.700 -0.009 0.000 2.282 405 N HA 0.061 4.805 4.740 0.006 0.000 0.185 405 N C 0.326 175.831 175.510 -0.009 0.000 1.099 405 N CA 0.240 53.284 53.050 -0.009 0.000 0.878 405 N CB 0.468 38.952 38.487 -0.006 0.000 0.993 405 N HN 0.553 nan 8.380 nan 0.000 0.481 406 L N -1.841 119.377 121.223 -0.008 0.000 1.942 406 L HA -0.227 4.117 4.340 0.006 0.000 0.500 406 L C 0.138 177.003 176.870 -0.007 0.000 0.726 406 L CA 1.381 56.216 54.840 -0.008 0.000 3.252 406 L CB -1.332 40.722 42.059 -0.008 0.000 0.663 406 L HN 0.012 nan 8.230 nan 0.000 0.778 407 Q N 1.384 121.180 119.800 -0.007 0.000 2.576 407 Q HA 0.356 4.700 4.340 0.006 0.000 0.218 407 Q C 1.510 177.506 176.000 -0.007 0.000 0.983 407 Q CA 1.563 57.362 55.803 -0.007 0.000 0.920 407 Q CB -0.540 28.195 28.738 -0.006 0.000 0.973 407 Q HN 0.886 nan 8.270 nan 0.000 0.528 408 G N -0.308 108.488 108.800 -0.007 0.000 2.184 408 G HA2 -0.398 3.565 3.960 0.006 0.000 0.264 408 G HA3 -0.398 3.565 3.960 0.006 0.000 0.264 408 G C 0.077 174.973 174.900 -0.007 0.000 0.975 408 G CA 0.242 45.338 45.100 -0.008 0.000 0.642 408 G HN 0.439 nan 8.290 nan 0.000 0.536 409 Q N 0.374 120.171 119.800 -0.007 0.000 2.361 409 Q HA 0.412 4.756 4.340 0.006 0.000 0.276 409 Q C 0.740 176.740 176.000 -0.001 0.000 1.022 409 Q CA -0.318 55.483 55.803 -0.005 0.000 0.898 409 Q CB 0.172 28.907 28.738 -0.004 0.000 1.246 409 Q HN 0.265 nan 8.270 nan 0.000 0.410 410 M N 4.292 123.894 119.600 0.003 0.000 2.217 410 M HA 0.169 4.653 4.480 0.006 0.000 0.352 410 M C -0.315 175.996 176.300 0.019 0.000 1.376 410 M CA 0.072 55.378 55.300 0.010 0.000 1.107 410 M CB -0.263 32.347 32.600 0.015 0.000 1.723 410 M HN 0.457 nan 8.290 nan 0.000 0.461 411 V N 0.339 120.266 119.914 0.022 0.000 3.102 411 V HA 0.556 4.680 4.120 0.006 0.000 0.312 411 V C -0.257 175.878 176.094 0.067 0.000 1.135 411 V CA -1.025 61.300 62.300 0.042 0.000 1.022 411 V CB 2.165 34.003 31.823 0.026 0.000 1.056 411 V HN 0.868 nan 8.190 nan 0.000 0.436 412 H N 1.699 120.761 119.070 -0.012 0.000 2.610 412 H HA 0.477 5.036 4.556 0.006 0.000 0.336 412 H C -0.848 174.473 175.328 -0.012 0.000 1.087 412 H CA -0.101 55.940 56.048 -0.012 0.000 1.405 412 H CB 1.380 31.134 29.762 -0.013 0.000 1.460 412 H HN 0.807 nan 8.280 nan 0.000 0.538 413 Q N 2.206 121.646 119.800 -0.600 0.000 2.377 413 Q HA 0.500 4.844 4.340 0.006 0.000 0.271 413 Q C -0.633 174.910 176.000 -0.761 0.000 1.077 413 Q CA -1.160 54.341 55.803 -0.503 0.000 0.820 413 Q CB 2.466 31.060 28.738 -0.240 0.000 1.347 413 Q HN 0.756 nan 8.270 nan 0.000 0.444 414 A N 2.121 124.712 122.820 -0.382 0.000 2.483 414 A HA 0.128 4.451 4.320 0.006 0.000 0.238 414 A C 0.058 177.568 177.584 -0.124 0.000 1.070 414 A CA -0.219 51.725 52.037 -0.155 0.000 0.770 414 A CB 0.044 19.030 19.000 -0.023 0.000 1.008 414 A HN 0.841 nan 8.150 nan 0.000 0.497 415 I N 1.652 122.194 120.570 -0.046 0.000 2.775 415 I HA 0.045 4.218 4.170 0.006 0.000 0.290 415 I C 0.973 177.075 176.117 -0.026 0.000 1.203 415 I CA 0.302 61.581 61.300 -0.034 0.000 1.433 415 I CB 0.682 38.684 38.000 0.004 0.000 1.354 415 I HN 0.695 nan 8.210 nan 0.000 0.579 416 S N 8.417 124.097 115.700 -0.032 0.000 2.531 416 S HA 0.294 4.768 4.470 0.006 0.000 0.279 416 S C -1.438 173.164 174.600 0.004 0.000 1.305 416 S CA -1.230 56.959 58.200 -0.018 0.000 1.058 416 S CB 1.096 64.282 63.200 -0.023 0.000 0.899 416 S HN 0.519 nan 8.310 nan 0.000 0.493 417 P HA -0.002 nan 4.420 nan 0.000 0.221 417 P C 0.826 178.143 177.300 0.029 0.000 1.150 417 P CA 0.892 64.007 63.100 0.026 0.000 0.800 417 P CB 0.081 31.793 31.700 0.021 0.000 0.787 418 R N -0.308 120.203 120.500 0.018 0.000 2.115 418 R HA -0.042 4.302 4.340 0.006 0.000 0.226 418 R C 2.460 178.778 176.300 0.029 0.000 1.100 418 R CA 1.880 57.992 56.100 0.019 0.000 0.980 418 R CB -1.681 28.624 30.300 0.008 0.000 0.875 418 R HN 0.299 nan 8.270 nan 0.000 0.445 419 T N -0.119 114.449 114.554 0.023 0.000 2.857 419 T HA -0.071 4.282 4.350 0.006 0.000 0.266 419 T C 1.833 176.583 174.700 0.084 0.000 1.048 419 T CA 0.704 62.823 62.100 0.031 0.000 1.139 419 T CB -0.134 68.728 68.868 -0.009 0.000 0.874 419 T HN 0.082 nan 8.240 nan 0.000 0.455 420 L N 2.227 123.501 121.223 0.085 0.000 2.042 420 L HA 0.025 4.369 4.340 0.006 0.000 0.210 420 L C 2.403 179.371 176.870 0.163 0.000 1.076 420 L CA 1.722 56.652 54.840 0.150 0.000 0.749 420 L CB -1.324 40.803 42.059 0.113 0.000 0.893 420 L HN 0.278 nan 8.230 nan 0.000 0.432 421 N N -0.348 118.409 118.700 0.094 0.000 2.120 421 N HA -0.146 4.598 4.740 0.006 0.000 0.188 421 N C 1.758 177.303 175.510 0.058 0.000 1.024 421 N CA 1.427 54.513 53.050 0.061 0.000 0.852 421 N CB -0.051 38.458 38.487 0.036 0.000 1.003 421 N HN 0.498 nan 8.380 nan 0.000 0.424 422 A N 0.981 123.849 122.820 0.080 0.000 1.877 422 A HA -0.168 4.156 4.320 0.006 0.000 0.216 422 A C 2.178 179.833 177.584 0.119 0.000 1.186 422 A CA 1.191 53.274 52.037 0.077 0.000 0.620 422 A CB -1.287 17.759 19.000 0.076 0.000 0.822 422 A HN 0.668 nan 8.150 nan 0.000 0.443 423 W N 0.826 122.121 121.300 -0.009 0.000 2.335 423 W HA -0.206 4.458 4.660 0.005 0.000 0.311 423 W C 1.704 178.220 176.519 -0.005 0.000 1.213 423 W CA 2.170 59.520 57.345 0.008 0.000 1.274 423 W CB -0.238 29.247 29.460 0.042 0.000 1.148 423 W HN 0.199 nan 8.180 nan 0.000 0.498 424 V N 1.561 121.369 119.914 -0.177 0.000 2.343 424 V HA -0.301 3.822 4.120 0.006 0.000 0.247 424 V C 2.500 178.416 176.094 -0.297 0.000 1.051 424 V CA 2.288 64.405 62.300 -0.305 0.000 1.036 424 V CB -1.023 30.745 31.823 -0.091 0.000 0.654 424 V HN -0.013 nan 8.190 nan 0.000 0.451 425 K N 0.331 120.628 120.400 -0.172 0.000 2.057 425 K HA -0.066 4.257 4.320 0.006 0.000 0.206 425 K C 1.980 178.467 176.600 -0.188 0.000 1.050 425 K CA 1.249 57.452 56.287 -0.141 0.000 0.935 425 K CB -0.897 31.561 32.500 -0.070 0.000 0.715 425 K HN 0.314 nan 8.250 nan 0.000 0.439 426 V N 0.407 120.197 119.914 -0.207 0.000 2.278 426 V HA -0.274 3.849 4.120 0.006 0.000 0.251 426 V C 2.360 178.200 176.094 -0.423 0.000 1.062 426 V CA 2.014 64.167 62.300 -0.245 0.000 1.038 426 V CB -0.461 31.276 31.823 -0.143 0.000 0.646 426 V HN 0.065 nan 8.190 nan 0.000 0.447 427 V N -0.198 119.304 119.914 -0.686 0.000 2.453 427 V HA -0.234 3.889 4.120 0.006 0.000 0.247 427 V C 2.426 178.232 176.094 -0.479 0.000 1.048 427 V CA 2.010 63.820 62.300 -0.817 0.000 1.049 427 V CB -0.626 30.524 31.823 -1.121 0.000 0.672 427 V HN 0.725 nan 8.190 nan 0.000 0.457 428 E N 0.110 120.120 120.200 -0.318 0.000 2.085 428 E HA -0.275 4.079 4.350 0.006 0.000 0.194 428 E C 2.162 178.687 176.600 -0.125 0.000 0.994 428 E CA 1.557 57.861 56.400 -0.161 0.000 0.801 428 E CB 0.007 29.632 29.700 -0.125 0.000 0.743 428 E HN 0.547 nan 8.360 nan 0.000 0.453 429 E N 0.146 120.257 120.200 -0.149 0.000 2.060 429 E HA -0.044 4.310 4.350 0.006 0.000 0.189 429 E C 1.752 178.289 176.600 -0.104 0.000 0.974 429 E CA 0.862 57.200 56.400 -0.104 0.000 0.808 429 E CB 0.188 29.833 29.700 -0.091 0.000 0.768 429 E HN 0.191 nan 8.360 nan 0.000 0.453 430 K N -0.210 120.091 120.400 -0.165 0.000 2.355 430 K HA 0.298 4.622 4.320 0.006 0.000 0.198 430 K C 1.009 177.476 176.600 -0.222 0.000 1.039 430 K CA 0.472 56.668 56.287 -0.152 0.000 1.075 430 K CB 1.271 33.680 32.500 -0.150 0.000 0.870 430 K HN 0.069 nan 8.250 nan 0.000 0.540 431 A N 1.715 124.327 122.820 -0.347 0.000 5.585 431 A HA -0.282 4.042 4.320 0.006 0.000 0.295 431 A C -0.071 176.906 177.584 -1.012 0.000 1.985 431 A CA 1.184 52.861 52.037 -0.599 0.000 0.716 431 A CB -1.602 17.316 19.000 -0.138 0.000 1.237 431 A HN 0.258 nan 8.150 nan 0.000 0.371 432 F N 1.479 120.773 119.950 -1.092 0.000 2.848 432 F HA 0.459 4.988 4.527 0.004 0.000 0.321 432 F C 1.280 176.802 175.800 -0.465 0.000 1.281 432 F CA 0.526 57.996 58.000 -0.884 0.000 1.209 432 F CB 0.565 38.908 39.000 -1.096 0.000 1.152 432 F HN 0.782 nan 8.300 nan 0.000 0.521 433 S N -0.357 115.266 115.700 -0.129 0.000 2.614 433 S HA 0.292 4.766 4.470 0.006 0.000 0.265 433 S C -1.616 173.006 174.600 0.037 0.000 1.303 433 S CA -1.068 57.148 58.200 0.026 0.000 1.000 433 S CB 1.388 64.600 63.200 0.020 0.000 0.935 433 S HN 0.046 nan 8.310 nan 0.000 0.551 434 P HA -0.125 nan 4.420 nan 0.000 0.217 434 P C 1.066 178.403 177.300 0.061 0.000 1.148 434 P CA 1.352 64.491 63.100 0.064 0.000 0.828 434 P CB -0.094 31.641 31.700 0.058 0.000 0.783 435 E N -0.380 119.848 120.200 0.045 0.000 2.267 435 E HA -0.119 4.235 4.350 0.006 0.000 0.197 435 E C 1.858 178.503 176.600 0.075 0.000 0.998 435 E CA 1.398 57.826 56.400 0.048 0.000 0.830 435 E CB -0.600 29.116 29.700 0.027 0.000 0.751 435 E HN 0.287 nan 8.360 nan 0.000 0.491 436 V N -1.058 118.905 119.914 0.081 0.000 2.809 436 V HA -0.167 3.957 4.120 0.006 0.000 0.256 436 V C 2.035 178.297 176.094 0.281 0.000 1.080 436 V CA 1.012 63.415 62.300 0.172 0.000 1.102 436 V CB -0.596 31.283 31.823 0.094 0.000 0.705 436 V HN 0.134 nan 8.190 nan 0.000 0.475 437 I N 1.037 121.723 120.570 0.193 0.000 2.142 437 I HA -0.058 4.116 4.170 0.006 0.000 0.240 437 I C 0.179 176.397 176.117 0.169 0.000 1.078 437 I CA 1.659 63.068 61.300 0.181 0.000 1.343 437 I CB -1.717 36.351 38.000 0.114 0.000 1.046 437 I HN 0.340 nan 8.210 nan 0.000 0.405 438 P HA -0.132 nan 4.420 nan 0.000 0.220 438 P C 1.820 179.171 177.300 0.084 0.000 1.148 438 P CA 1.483 64.633 63.100 0.084 0.000 0.803 438 P CB -0.132 31.604 31.700 0.059 0.000 0.782 439 M N -1.817 117.864 119.600 0.134 0.000 2.086 439 M HA -0.125 4.358 4.480 0.006 0.000 0.261 439 M C 2.187 178.567 176.300 0.133 0.000 1.067 439 M CA 1.511 56.903 55.300 0.153 0.000 1.116 439 M CB -1.596 31.137 32.600 0.223 0.000 1.348 439 M HN -0.103 nan 8.290 nan 0.000 0.407 440 F N 1.606 121.570 119.950 0.023 0.000 2.091 440 F HA -0.240 4.291 4.527 0.006 0.000 0.299 440 F C 2.574 178.229 175.800 -0.242 0.000 1.103 440 F CA 1.954 59.769 58.000 -0.308 0.000 1.228 440 F CB -0.423 38.338 39.000 -0.398 0.000 0.984 440 F HN 0.086 nan 8.300 nan 0.000 0.477 441 S N 0.109 115.751 115.700 -0.097 0.000 2.368 441 S HA -0.168 4.305 4.470 0.006 0.000 0.225 441 S C 2.259 176.738 174.600 -0.201 0.000 1.030 441 S CA 1.056 59.164 58.200 -0.153 0.000 0.999 441 S CB -0.821 62.366 63.200 -0.021 0.000 0.844 441 S HN 0.531 nan 8.310 nan 0.000 0.459 442 A N 0.783 123.524 122.820 -0.133 0.000 1.968 442 A HA 0.134 4.458 4.320 0.006 0.000 0.217 442 A C 1.944 179.436 177.584 -0.153 0.000 1.169 442 A CA 0.900 52.874 52.037 -0.106 0.000 0.638 442 A CB -0.414 18.558 19.000 -0.046 0.000 0.812 442 A HN 0.465 nan 8.150 nan 0.000 0.446 443 L N 0.087 121.173 121.223 -0.227 0.000 2.509 443 L HA 0.015 4.359 4.340 0.006 0.000 0.222 443 L C 1.760 178.417 176.870 -0.354 0.000 1.123 443 L CA 0.939 55.639 54.840 -0.234 0.000 0.856 443 L CB 0.161 42.109 42.059 -0.186 0.000 0.985 443 L HN 0.502 nan 8.230 nan 0.000 0.456 444 S N -2.210 113.195 115.700 -0.492 0.000 2.574 444 S HA 0.114 4.588 4.470 0.006 0.000 0.242 444 S C 0.331 174.750 174.600 -0.301 0.000 0.982 444 S CA -0.568 57.322 58.200 -0.517 0.000 0.977 444 S CB -0.123 62.524 63.200 -0.921 0.000 0.814 444 S HN 0.181 nan 8.310 nan 0.000 0.464 445 E N 1.459 121.531 120.200 -0.213 0.000 2.415 445 E HA 0.417 4.771 4.350 0.006 0.000 0.260 445 E C 1.261 177.796 176.600 -0.108 0.000 1.016 445 E CA 1.134 57.450 56.400 -0.138 0.000 0.924 445 E CB -0.156 29.481 29.700 -0.105 0.000 0.961 445 E HN 0.550 nan 8.360 nan 0.000 0.459 446 G N 2.810 111.559 108.800 -0.085 0.000 2.168 446 G HA2 -0.338 3.625 3.960 0.006 0.000 0.263 446 G HA3 -0.338 3.625 3.960 0.006 0.000 0.263 446 G C 0.354 175.225 174.900 -0.048 0.000 0.977 446 G CA 0.060 45.126 45.100 -0.056 0.000 0.659 446 G HN 0.833 nan 8.290 nan 0.000 0.533 447 A N 0.709 123.483 122.820 -0.077 0.000 2.511 447 A HA 0.605 4.929 4.320 0.006 0.000 0.242 447 A C 1.171 178.753 177.584 -0.003 0.000 1.069 447 A CA 1.214 53.216 52.037 -0.058 0.000 0.763 447 A CB 0.089 19.015 19.000 -0.124 0.000 1.001 447 A HN 1.809 nan 8.150 nan 0.000 0.498 448 T N 0.813 115.397 114.554 0.049 0.000 2.828 448 T HA 0.382 4.736 4.350 0.006 0.000 0.290 448 T C -1.871 172.883 174.700 0.089 0.000 1.019 448 T CA -1.184 60.958 62.100 0.070 0.000 1.031 448 T CB 0.520 69.444 68.868 0.094 0.000 1.001 448 T HN 0.346 nan 8.240 nan 0.000 0.531 449 P HA -0.124 nan 4.420 nan 0.000 0.216 449 P C 1.768 179.174 177.300 0.177 0.000 1.150 449 P CA 1.045 64.269 63.100 0.207 0.000 0.837 449 P CB -0.007 31.698 31.700 0.009 0.000 0.786 450 Q N -0.070 119.788 119.800 0.097 0.000 2.077 450 Q HA -0.231 4.113 4.340 0.006 0.000 0.206 450 Q C 1.584 177.646 176.000 0.103 0.000 0.989 450 Q CA 1.910 57.764 55.803 0.086 0.000 0.853 450 Q CB -0.494 28.273 28.738 0.049 0.000 0.907 450 Q HN 0.171 nan 8.270 nan 0.000 0.418 451 D N 0.392 120.849 120.400 0.096 0.000 2.104 451 D HA -0.177 4.467 4.640 0.006 0.000 0.194 451 D C 2.068 178.401 176.300 0.054 0.000 0.994 451 D CA 1.069 55.109 54.000 0.068 0.000 0.830 451 D CB -0.303 40.519 40.800 0.036 0.000 0.959 451 D HN 0.311 nan 8.370 nan 0.000 0.452 452 L N 0.867 122.130 121.223 0.067 0.000 2.012 452 L HA -0.190 4.154 4.340 0.006 0.000 0.210 452 L C 2.153 179.095 176.870 0.121 0.000 1.073 452 L CA 0.968 55.845 54.840 0.062 0.000 0.748 452 L CB -0.416 41.653 42.059 0.017 0.000 0.891 452 L HN -0.002 nan 8.230 nan 0.000 0.431 453 N N -0.683 118.129 118.700 0.188 0.000 2.166 453 N HA -0.146 4.598 4.740 0.006 0.000 0.186 453 N C 1.811 177.410 175.510 0.149 0.000 1.019 453 N CA 1.769 54.930 53.050 0.185 0.000 0.856 453 N CB -0.542 38.062 38.487 0.195 0.000 0.993 453 N HN 0.290 nan 8.380 nan 0.000 0.426 454 T N 1.811 116.441 114.554 0.128 0.000 2.684 454 T HA -0.103 4.251 4.350 0.006 0.000 0.267 454 T C 2.085 176.883 174.700 0.162 0.000 1.036 454 T CA 1.201 63.375 62.100 0.123 0.000 1.148 454 T CB -0.157 68.769 68.868 0.097 0.000 0.863 454 T HN 0.232 nan 8.240 nan 0.000 0.436 455 M N 0.351 120.043 119.600 0.153 0.000 2.080 455 M HA -0.034 4.450 4.480 0.006 0.000 0.260 455 M C 2.246 178.798 176.300 0.420 0.000 1.068 455 M CA 1.652 57.085 55.300 0.223 0.000 1.109 455 M CB -0.591 31.983 32.600 -0.043 0.000 1.342 455 M HN 0.193 nan 8.290 nan 0.000 0.405 456 L N -0.256 121.143 121.223 0.294 0.000 2.109 456 L HA -0.163 4.181 4.340 0.006 0.000 0.207 456 L C 1.857 178.893 176.870 0.277 0.000 1.086 456 L CA 0.748 55.776 54.840 0.314 0.000 0.760 456 L CB -0.725 41.426 42.059 0.154 0.000 0.910 456 L HN 0.328 nan 8.230 nan 0.000 0.437 457 N N -0.821 118.007 118.700 0.213 0.000 2.457 457 N HA -0.080 4.664 4.740 0.006 0.000 0.180 457 N C 1.580 177.187 175.510 0.161 0.000 1.050 457 N CA 0.986 54.135 53.050 0.165 0.000 0.906 457 N CB -0.114 38.451 38.487 0.131 0.000 0.968 457 N HN 0.226 nan 8.380 nan 0.000 0.445 458 T N -0.099 114.573 114.554 0.197 0.000 3.081 458 T HA 0.123 4.476 4.350 0.006 0.000 0.255 458 T C 0.795 175.573 174.700 0.130 0.000 1.113 458 T CA -0.062 62.133 62.100 0.160 0.000 1.082 458 T CB 0.335 69.308 68.868 0.175 0.000 0.939 458 T HN -0.131 nan 8.240 nan 0.000 0.506 459 V N 2.544 122.556 119.914 0.164 0.000 2.540 459 V HA 0.350 4.474 4.120 0.006 0.000 0.297 459 V C 1.139 177.297 176.094 0.106 0.000 1.024 459 V CA -0.529 61.829 62.300 0.097 0.000 1.105 459 V CB 0.271 32.206 31.823 0.186 0.000 0.938 459 V HN 0.417 nan 8.190 nan 0.000 0.482 460 G N 3.408 112.246 108.800 0.063 0.000 2.372 460 G HA2 0.555 4.519 3.960 0.006 0.000 0.283 460 G HA3 0.555 4.519 3.960 0.006 0.000 0.283 460 G C 0.547 175.490 174.900 0.071 0.000 1.177 460 G CA 0.502 45.633 45.100 0.053 0.000 0.842 460 G HN 1.468 nan 8.290 nan 0.000 0.503 461 G N 1.819 110.641 108.800 0.038 0.000 2.539 461 G HA2 -0.199 3.765 3.960 0.006 0.000 0.256 461 G HA3 -0.199 3.765 3.960 0.006 0.000 0.256 461 G C 0.433 175.383 174.900 0.083 0.000 1.233 461 G CA 0.202 45.283 45.100 -0.031 0.000 0.936 461 G HN 1.769 nan 8.290 nan 0.000 0.571 462 H N -0.635 118.521 119.070 0.143 0.000 2.655 462 H HA -0.182 4.378 4.556 0.008 0.000 0.313 462 H C 1.976 177.399 175.328 0.159 0.000 1.141 462 H CA 1.597 57.783 56.048 0.229 0.000 1.138 462 H CB -1.285 28.722 29.762 0.407 0.000 1.446 462 H HN 0.622 nan 8.280 nan 0.000 0.415 463 Q N 0.214 120.103 119.800 0.149 0.000 2.124 463 Q HA -0.029 4.314 4.340 0.006 0.000 0.202 463 Q C 2.566 178.620 176.000 0.090 0.000 0.977 463 Q CA 1.873 57.738 55.803 0.103 0.000 0.850 463 Q CB -0.000 28.773 28.738 0.059 0.000 0.901 463 Q HN 0.637 nan 8.270 nan 0.000 0.429 464 A N 0.519 123.393 122.820 0.091 0.000 1.877 464 A HA -0.115 4.209 4.320 0.006 0.000 0.216 464 A C 2.264 179.884 177.584 0.059 0.000 1.186 464 A CA 1.748 53.823 52.037 0.063 0.000 0.620 464 A CB -1.089 17.941 19.000 0.050 0.000 0.822 464 A HN 0.394 nan 8.150 nan 0.000 0.443 465 A N -0.890 121.994 122.820 0.106 0.000 1.902 465 A HA -0.124 4.199 4.320 0.006 0.000 0.217 465 A C 2.153 179.689 177.584 -0.080 0.000 1.181 465 A CA 2.044 54.088 52.037 0.012 0.000 0.623 465 A CB -0.485 18.523 19.000 0.013 0.000 0.818 465 A HN 0.432 nan 8.150 nan 0.000 0.443 466 M N -0.904 118.699 119.600 0.004 0.000 2.229 466 M HA -0.130 4.354 4.480 0.006 0.000 0.264 466 M C 2.201 178.504 176.300 0.004 0.000 1.063 466 M CA 1.822 57.123 55.300 0.002 0.000 1.114 466 M CB -1.288 31.362 32.600 0.084 0.000 1.387 466 M HN 0.619 nan 8.290 nan 0.000 0.420 467 Q N 0.557 120.367 119.800 0.018 0.000 2.079 467 Q HA -0.084 4.259 4.340 0.006 0.000 0.200 467 Q C 2.059 178.058 176.000 -0.003 0.000 0.974 467 Q CA 1.707 57.518 55.803 0.014 0.000 0.840 467 Q CB -0.360 28.390 28.738 0.021 0.000 0.898 467 Q HN 0.510 nan 8.270 nan 0.000 0.430 468 M N -0.763 118.828 119.600 -0.015 0.000 2.213 468 M HA -0.120 4.364 4.480 0.006 0.000 0.263 468 M C 1.639 177.912 176.300 -0.045 0.000 1.062 468 M CA 1.138 56.421 55.300 -0.027 0.000 1.105 468 M CB -0.065 32.519 32.600 -0.028 0.000 1.385 468 M HN 0.438 nan 8.290 nan 0.000 0.417 469 L N 0.895 122.075 121.223 -0.072 0.000 2.027 469 L HA -0.192 4.151 4.340 0.006 0.000 0.206 469 L C 2.302 179.157 176.870 -0.026 0.000 1.074 469 L CA 2.025 56.815 54.840 -0.083 0.000 0.745 469 L CB -0.895 41.077 42.059 -0.145 0.000 0.898 469 L HN 0.301 nan 8.230 nan 0.000 0.433 470 K N -0.894 119.506 120.400 0.000 0.000 2.103 470 K HA -0.212 4.112 4.320 0.006 0.000 0.207 470 K C 1.994 178.607 176.600 0.023 0.000 1.048 470 K CA 1.497 57.805 56.287 0.035 0.000 0.930 470 K CB -0.090 32.434 32.500 0.040 0.000 0.716 470 K HN 0.333 nan 8.250 nan 0.000 0.444 471 E N 0.166 120.367 120.200 0.002 0.000 2.077 471 E HA -0.123 4.230 4.350 0.006 0.000 0.193 471 E C 1.994 178.580 176.600 -0.023 0.000 0.989 471 E CA 1.484 57.878 56.400 -0.009 0.000 0.800 471 E CB -0.279 29.414 29.700 -0.011 0.000 0.746 471 E HN 0.382 nan 8.360 nan 0.000 0.452 472 T N 1.535 116.075 114.554 -0.025 0.000 2.777 472 T HA -0.076 4.278 4.350 0.006 0.000 0.266 472 T C 2.136 176.810 174.700 -0.044 0.000 1.040 472 T CA 0.886 62.964 62.100 -0.037 0.000 1.141 472 T CB -0.193 68.655 68.868 -0.033 0.000 0.868 472 T HN 0.115 nan 8.240 nan 0.000 0.444 473 I N 1.709 122.288 120.570 0.016 0.000 2.163 473 I HA -0.244 3.930 4.170 0.006 0.000 0.243 473 I C 2.283 178.385 176.117 -0.025 0.000 1.085 473 I CA 1.486 62.841 61.300 0.092 0.000 1.347 473 I CB -0.526 37.614 38.000 0.234 0.000 1.044 473 I HN 0.349 nan 8.210 nan 0.000 0.408 474 N N 0.232 118.921 118.700 -0.017 0.000 2.223 474 N HA -0.190 4.553 4.740 0.006 0.000 0.185 474 N C 1.672 177.112 175.510 -0.117 0.000 1.016 474 N CA 0.949 53.968 53.050 -0.050 0.000 0.863 474 N CB -0.067 38.409 38.487 -0.018 0.000 0.983 474 N HN 0.430 nan 8.380 nan 0.000 0.429 475 E N 0.956 121.082 120.200 -0.123 0.000 2.051 475 E HA -0.168 4.185 4.350 0.006 0.000 0.192 475 E C 1.632 178.080 176.600 -0.252 0.000 0.991 475 E CA 0.826 57.141 56.400 -0.143 0.000 0.799 475 E CB 0.063 29.697 29.700 -0.110 0.000 0.748 475 E HN 0.339 nan 8.360 nan 0.000 0.449 476 E N 0.461 120.410 120.200 -0.418 0.000 2.106 476 E HA -0.133 4.221 4.350 0.006 0.000 0.192 476 E C 2.070 178.080 176.600 -0.983 0.000 0.984 476 E CA 0.917 56.840 56.400 -0.795 0.000 0.806 476 E CB -0.189 28.715 29.700 -1.326 0.000 0.750 476 E HN 0.237 nan 8.360 nan 0.000 0.458 477 A N 1.562 123.887 122.820 -0.824 0.000 1.902 477 A HA -0.075 4.249 4.320 0.006 0.000 0.217 477 A C 2.421 179.944 177.584 -0.101 0.000 1.181 477 A CA 1.946 53.731 52.037 -0.419 0.000 0.623 477 A CB -0.503 18.433 19.000 -0.106 0.000 0.818 477 A HN 0.262 nan 8.150 nan 0.000 0.443 478 A N -0.661 122.096 122.820 -0.106 0.000 1.898 478 A HA -0.125 4.198 4.320 0.006 0.000 0.216 478 A C 1.986 179.565 177.584 -0.009 0.000 1.181 478 A CA 1.616 53.635 52.037 -0.030 0.000 0.620 478 A CB -0.397 18.577 19.000 -0.043 0.000 0.819 478 A HN 0.438 nan 8.150 nan 0.000 0.442 479 E N -0.832 119.335 120.200 -0.055 0.000 2.077 479 E HA -0.191 4.163 4.350 0.006 0.000 0.193 479 E C 1.830 178.475 176.600 0.076 0.000 0.989 479 E CA 0.911 57.297 56.400 -0.023 0.000 0.800 479 E CB -0.428 29.232 29.700 -0.066 0.000 0.746 479 E HN 0.865 nan 8.360 nan 0.000 0.452 480 W N 2.313 123.596 121.300 -0.029 0.000 2.333 480 W HA -0.233 4.431 4.660 0.007 0.000 0.316 480 W C 1.190 177.839 176.519 0.217 0.000 1.215 480 W CA 1.853 59.306 57.345 0.179 0.000 1.278 480 W CB -0.329 29.256 29.460 0.208 0.000 1.154 480 W HN 0.030 nan 8.180 nan 0.000 0.486 481 D N -0.246 120.353 120.400 0.331 0.000 2.117 481 D HA -0.200 4.444 4.640 0.006 0.000 0.197 481 D C 2.244 178.577 176.300 0.054 0.000 0.987 481 D CA 1.641 55.759 54.000 0.197 0.000 0.829 481 D CB -0.606 40.290 40.800 0.159 0.000 0.961 481 D HN 0.185 nan 8.370 nan 0.000 0.460 482 R N 0.091 120.604 120.500 0.021 0.000 2.105 482 R HA -0.056 4.288 4.340 0.006 0.000 0.239 482 R C 1.870 178.115 176.300 -0.091 0.000 1.135 482 R CA 0.894 56.974 56.100 -0.032 0.000 0.967 482 R CB -0.082 30.198 30.300 -0.033 0.000 0.861 482 R HN 0.225 nan 8.270 nan 0.000 0.442 483 L N -1.021 120.112 121.223 -0.150 0.000 2.585 483 L HA 0.104 4.448 4.340 0.006 0.000 0.226 483 L C -0.103 176.416 176.870 -0.585 0.000 1.113 483 L CA 0.093 54.738 54.840 -0.326 0.000 0.876 483 L CB 0.301 42.139 42.059 -0.369 0.000 1.072 483 L HN 0.181 nan 8.230 nan 0.000 0.468 484 H N 0.525 119.400 119.070 -0.325 0.000 2.675 484 H HA 0.249 4.809 4.556 0.006 0.000 0.258 484 H C -2.285 172.961 175.328 -0.135 0.000 1.271 484 H CA -1.845 54.024 56.048 -0.299 0.000 1.462 484 H CB 0.489 29.926 29.762 -0.543 0.000 1.467 484 H HN -0.069 nan 8.280 nan 0.000 0.501 485 P HA -0.038 nan 4.420 nan 0.000 0.268 485 P C 0.160 177.409 177.300 -0.086 0.000 1.205 485 P CA -0.178 62.871 63.100 -0.084 0.000 0.771 485 P CB 1.290 32.899 31.700 -0.152 0.000 0.858 486 V N 4.140 124.021 119.914 -0.055 0.000 2.637 486 V HA -0.002 4.122 4.120 0.006 0.000 0.296 486 V C 0.563 176.578 176.094 -0.132 0.000 1.046 486 V CA 0.277 62.573 62.300 -0.006 0.000 1.066 486 V CB -0.787 31.055 31.823 0.031 0.000 0.968 486 V HN 0.536 nan 8.190 nan 0.000 0.483 487 H N 2.493 121.588 119.070 0.041 0.000 2.488 487 H HA 0.642 5.201 4.556 0.006 0.000 0.322 487 H C 0.425 175.774 175.328 0.034 0.000 1.078 487 H CA 0.214 56.282 56.048 0.033 0.000 1.260 487 H CB 1.249 31.033 29.762 0.035 0.000 1.425 487 H HN 0.890 nan 8.280 nan 0.000 0.471 488 A N 2.725 125.607 122.820 0.103 0.000 2.313 488 A HA 0.667 4.991 4.320 0.006 0.000 0.261 488 A C 0.764 178.399 177.584 0.084 0.000 1.090 488 A CA 0.478 52.559 52.037 0.075 0.000 0.807 488 A CB -0.086 18.940 19.000 0.043 0.000 1.055 488 A HN 1.038 nan 8.150 nan 0.000 0.492 489 G N 0.098 108.935 108.800 0.062 0.000 2.381 489 G HA2 0.298 4.262 3.960 0.006 0.000 0.672 489 G HA3 0.298 4.262 3.960 0.006 0.000 0.672 489 G C -3.015 171.911 174.900 0.044 0.000 1.324 489 G CA -0.367 44.761 45.100 0.048 0.000 0.975 489 G HN 0.965 nan 8.290 nan 0.000 0.593 490 P HA 0.531 nan 4.420 nan 0.000 0.275 490 P C -0.188 177.130 177.300 0.029 0.000 1.228 490 P CA -0.426 62.691 63.100 0.029 0.000 0.786 490 P CB 0.737 32.450 31.700 0.021 0.000 0.927 491 I N 1.295 121.880 120.570 0.026 0.000 2.441 491 I HA 0.220 4.394 4.170 0.006 0.000 0.287 491 I C 1.101 177.227 176.117 0.015 0.000 1.049 491 I CA -1.050 60.264 61.300 0.022 0.000 1.381 491 I CB 0.105 38.115 38.000 0.017 0.000 1.409 491 I HN 0.435 nan 8.210 nan 0.000 0.523 492 A N 9.598 132.428 122.820 0.017 0.000 2.371 492 A HA 0.564 4.888 4.320 0.006 0.000 0.257 492 A C -2.202 175.390 177.584 0.012 0.000 1.089 492 A CA -1.045 51.002 52.037 0.017 0.000 0.794 492 A CB -0.419 18.595 19.000 0.024 0.000 1.029 492 A HN 0.535 nan 8.150 nan 0.000 0.488 493 P HA 0.328 nan 4.420 nan 0.000 0.271 493 P C 0.925 178.236 177.300 0.018 0.000 1.216 493 P CA 1.276 64.379 63.100 0.006 0.000 0.776 493 P CB 1.071 32.772 31.700 0.002 0.000 0.881 494 G N 1.455 110.266 108.800 0.020 0.000 2.317 494 G HA2 -0.212 3.752 3.960 0.006 0.000 0.227 494 G HA3 -0.212 3.752 3.960 0.006 0.000 0.227 494 G C 0.170 175.127 174.900 0.095 0.000 1.042 494 G CA -0.165 44.965 45.100 0.050 0.000 0.623 494 G HN 0.607 nan 8.290 nan 0.000 0.509 495 Q N 0.094 119.929 119.800 0.058 0.000 2.169 495 Q HA 0.840 5.183 4.340 0.006 0.000 0.234 495 Q C 0.278 176.256 176.000 -0.037 0.000 0.980 495 Q CA -0.508 55.307 55.803 0.020 0.000 0.941 495 Q CB 1.110 29.860 28.738 0.019 0.000 1.199 495 Q HN 0.464 nan 8.270 nan 0.000 0.496 496 M N 0.634 120.193 119.600 -0.068 0.000 2.593 496 M HA 0.425 4.909 4.480 0.006 0.000 0.290 496 M C -0.697 175.648 176.300 0.077 0.000 1.244 496 M CA -0.976 54.286 55.300 -0.063 0.000 0.857 496 M CB 2.233 34.690 32.600 -0.238 0.000 1.738 496 M HN 0.609 nan 8.290 nan 0.000 0.461 497 R N 1.493 122.060 120.500 0.111 0.000 2.638 497 R HA 0.051 4.395 4.340 0.006 0.000 0.268 497 R C -0.297 176.245 176.300 0.403 0.000 1.006 497 R CA 0.030 56.259 56.100 0.215 0.000 1.088 497 R CB 0.219 30.634 30.300 0.191 0.000 0.950 497 R HN 0.720 nan 8.270 nan 0.000 0.419 498 E N 4.309 124.658 120.200 0.249 0.000 2.316 498 E HA 0.211 4.565 4.350 0.006 0.000 0.275 498 E C -2.143 174.508 176.600 0.085 0.000 1.029 498 E CA -2.256 54.242 56.400 0.162 0.000 0.871 498 E CB 0.806 30.588 29.700 0.137 0.000 1.022 498 E HN 0.451 nan 8.360 nan 0.000 0.418 499 P HA 0.080 nan 4.420 nan 0.000 0.275 499 P C -0.493 176.719 177.300 -0.146 0.000 1.227 499 P CA -0.161 62.629 63.100 -0.517 0.000 0.781 499 P CB 0.778 31.651 31.700 -1.379 0.000 0.906 500 R N 1.592 122.051 120.500 -0.068 0.000 2.541 500 R HA 0.328 4.671 4.340 0.006 0.000 0.254 500 R C 1.991 178.228 176.300 -0.105 0.000 1.130 500 R CA -0.379 55.758 56.100 0.061 0.000 1.152 500 R CB -0.456 29.901 30.300 0.094 0.000 1.222 500 R HN 0.555 nan 8.270 nan 0.000 0.579 501 G N 0.295 109.132 108.800 0.062 0.000 2.476 501 G HA2 -0.318 3.646 3.960 0.006 0.000 0.218 501 G HA3 -0.318 3.646 3.960 0.006 0.000 0.218 501 G C 1.430 176.329 174.900 -0.002 0.000 1.164 501 G CA 1.359 46.492 45.100 0.055 0.000 0.768 501 G HN 0.626 nan 8.290 nan 0.000 0.560 502 S N 0.671 116.366 115.700 -0.009 0.000 2.402 502 S HA -0.101 4.372 4.470 0.006 0.000 0.229 502 S C 1.760 176.310 174.600 -0.083 0.000 1.021 502 S CA 1.638 59.819 58.200 -0.031 0.000 0.974 502 S CB -0.228 62.973 63.200 0.001 0.000 0.800 502 S HN 0.349 nan 8.310 nan 0.000 0.484 503 D N 1.817 122.157 120.400 -0.099 0.000 2.144 503 D HA 0.049 4.693 4.640 0.006 0.000 0.200 503 D C 1.945 178.093 176.300 -0.254 0.000 0.978 503 D CA 1.055 54.997 54.000 -0.096 0.000 0.833 503 D CB -0.300 40.462 40.800 -0.064 0.000 0.961 503 D HN 0.456 nan 8.370 nan 0.000 0.470 504 I N 1.191 121.492 120.570 -0.447 0.000 2.315 504 I HA -0.196 3.977 4.170 0.006 0.000 0.248 504 I C 2.274 177.933 176.117 -0.763 0.000 1.117 504 I CA 0.842 61.753 61.300 -0.648 0.000 1.404 504 I CB -0.107 37.335 38.000 -0.931 0.000 1.071 504 I HN -0.096 nan 8.210 nan 0.000 0.419 505 A N 0.045 122.455 122.820 -0.682 0.000 2.208 505 A HA 0.257 4.580 4.320 0.006 0.000 0.209 505 A C 1.943 179.137 177.584 -0.650 0.000 1.161 505 A CA 0.876 52.255 52.037 -1.097 0.000 0.782 505 A CB -0.535 18.239 19.000 -0.378 0.000 0.816 505 A HN 0.568 nan 8.150 nan 0.000 0.477 506 G N -1.852 106.741 108.800 -0.346 0.000 2.205 506 G HA2 -0.342 3.622 3.960 0.006 0.000 0.261 506 G HA3 -0.342 3.622 3.960 0.006 0.000 0.261 506 G C 1.088 175.954 174.900 -0.056 0.000 0.980 506 G CA 1.139 46.161 45.100 -0.130 0.000 0.632 506 G HN 0.479 nan 8.290 nan 0.000 0.533 507 T N 0.578 115.095 114.554 -0.063 0.000 2.720 507 T HA -0.025 4.329 4.350 0.006 0.000 0.268 507 T C 2.343 177.043 174.700 -0.001 0.000 1.037 507 T CA 2.746 64.836 62.100 -0.017 0.000 1.144 507 T CB -0.325 68.534 68.868 -0.014 0.000 0.864 507 T HN 1.222 nan 8.240 nan 0.000 0.444 508 T N -0.668 113.888 114.554 0.003 0.000 3.145 508 T HA 0.354 4.707 4.350 0.006 0.000 0.281 508 T C 0.396 175.123 174.700 0.046 0.000 1.003 508 T CA -0.420 61.694 62.100 0.024 0.000 0.901 508 T CB 0.079 68.965 68.868 0.030 0.000 1.112 508 T HN 0.335 nan 8.240 nan 0.000 0.535 509 S N 1.398 117.128 115.700 0.050 0.000 2.532 509 S HA 0.694 5.168 4.470 0.006 0.000 0.301 509 S C 0.105 174.710 174.600 0.008 0.000 1.083 509 S CA -0.607 57.636 58.200 0.072 0.000 1.025 509 S CB 1.603 64.934 63.200 0.220 0.000 1.056 509 S HN 0.477 nan 8.310 nan 0.000 0.494 510 T N 0.098 114.628 114.554 -0.041 0.000 2.847 510 T HA 0.398 4.751 4.350 0.006 0.000 0.279 510 T C 1.093 175.741 174.700 -0.086 0.000 0.984 510 T CA -0.738 61.324 62.100 -0.063 0.000 0.988 510 T CB 0.541 69.357 68.868 -0.087 0.000 1.040 510 T HN 0.545 nan 8.240 nan 0.000 0.528 511 L N 1.065 122.230 121.223 -0.098 0.000 2.046 511 L HA -0.106 4.237 4.340 0.006 0.000 0.208 511 L C 2.905 179.664 176.870 -0.186 0.000 1.077 511 L CA 1.816 56.569 54.840 -0.144 0.000 0.747 511 L CB -1.110 40.843 42.059 -0.177 0.000 0.896 511 L HN 0.860 nan 8.230 nan 0.000 0.432 512 Q N -0.591 119.104 119.800 -0.175 0.000 2.124 512 Q HA -0.250 4.094 4.340 0.006 0.000 0.202 512 Q C 1.816 177.670 176.000 -0.243 0.000 0.977 512 Q CA 2.020 57.713 55.803 -0.183 0.000 0.850 512 Q CB -0.732 27.918 28.738 -0.147 0.000 0.901 512 Q HN 0.673 nan 8.270 nan 0.000 0.429 513 E N 1.271 121.288 120.200 -0.305 0.000 2.047 513 E HA -0.182 4.171 4.350 0.006 0.000 0.191 513 E C 2.258 178.530 176.600 -0.546 0.000 0.987 513 E CA 1.276 57.326 56.400 -0.582 0.000 0.799 513 E CB -0.065 29.238 29.700 -0.662 0.000 0.752 513 E HN 0.493 nan 8.360 nan 0.000 0.449 514 Q N 0.542 120.242 119.800 -0.167 0.000 2.061 514 Q HA -0.182 4.162 4.340 0.006 0.000 0.204 514 Q C 2.310 178.336 176.000 0.043 0.000 0.984 514 Q CA 1.391 57.253 55.803 0.099 0.000 0.846 514 Q CB -0.257 28.520 28.738 0.066 0.000 0.902 514 Q HN 0.338 nan 8.270 nan 0.000 0.421 515 I N 0.472 121.004 120.570 -0.063 0.000 2.264 515 I HA -0.218 3.955 4.170 0.006 0.000 0.248 515 I C 2.328 178.428 176.117 -0.030 0.000 1.111 515 I CA 1.152 62.429 61.300 -0.038 0.000 1.382 515 I CB -0.644 37.306 38.000 -0.082 0.000 1.060 515 I HN 0.296 nan 8.210 nan 0.000 0.418 516 G N 0.284 109.005 108.800 -0.131 0.000 2.418 516 G HA2 -0.206 3.757 3.960 0.006 0.000 0.217 516 G HA3 -0.206 3.757 3.960 0.006 0.000 0.217 516 G C 1.363 176.241 174.900 -0.036 0.000 1.158 516 G CA 0.226 45.238 45.100 -0.147 0.000 0.771 516 G HN 0.293 nan 8.290 nan 0.000 0.545 517 W N 0.636 121.923 121.300 -0.023 0.000 2.379 517 W HA 0.109 4.772 4.660 0.005 0.000 0.307 517 W C 2.758 179.284 176.519 0.012 0.000 1.200 517 W CA 0.679 58.007 57.345 -0.029 0.000 1.297 517 W CB -0.854 28.562 29.460 -0.073 0.000 1.140 517 W HN 0.216 nan 8.180 nan 0.000 0.507 518 M N -0.132 119.608 119.600 0.234 0.000 2.296 518 M HA -0.117 4.367 4.480 0.006 0.000 0.265 518 M C 1.597 177.964 176.300 0.112 0.000 1.064 518 M CA 2.131 57.513 55.300 0.136 0.000 1.109 518 M CB -0.635 32.022 32.600 0.094 0.000 1.396 518 M HN -0.085 nan 8.290 nan 0.000 0.430 519 T N -3.903 110.719 114.554 0.112 0.000 3.134 519 T HA 0.098 4.452 4.350 0.006 0.000 0.260 519 T C 0.364 175.121 174.700 0.095 0.000 1.027 519 T CA -0.462 61.685 62.100 0.079 0.000 0.913 519 T CB -0.368 68.529 68.868 0.048 0.000 1.046 519 T HN 0.316 nan 8.240 nan 0.000 0.553 520 H N 1.894 120.994 119.070 0.049 0.000 2.690 520 H HA 0.251 4.810 4.556 0.006 0.000 0.365 520 H C -0.587 174.765 175.328 0.040 0.000 1.142 520 H CA 0.242 56.318 56.048 0.047 0.000 1.417 520 H CB 0.551 30.364 29.762 0.084 0.000 1.446 520 H HN 0.295 nan 8.280 nan 0.000 0.599 521 N N 5.447 123.835 118.700 -0.520 0.000 2.501 521 N HA 0.178 4.922 4.740 0.006 0.000 0.245 521 N C -2.398 172.919 175.510 -0.322 0.000 0.974 521 N CA -1.450 51.424 53.050 -0.294 0.000 0.941 521 N CB 1.462 39.828 38.487 -0.202 0.000 1.122 521 N HN 0.503 nan 8.380 nan 0.000 0.507 522 P HA 0.330 nan 4.420 nan 0.000 0.281 522 P C -2.871 174.549 177.300 0.199 0.000 1.249 522 P CA -1.340 61.807 63.100 0.079 0.000 0.810 522 P CB 0.660 32.414 31.700 0.090 0.000 1.008 523 P HA 0.262 nan 4.420 nan 0.000 0.274 523 P C -0.513 176.874 177.300 0.145 0.000 1.231 523 P CA -0.090 63.104 63.100 0.157 0.000 0.790 523 P CB 0.376 32.130 31.700 0.091 0.000 0.951 524 I N 4.023 124.679 120.570 0.144 0.000 2.347 524 I HA 0.235 4.409 4.170 0.006 0.000 0.283 524 I C -1.923 174.189 176.117 -0.009 0.000 1.058 524 I CA -2.005 59.319 61.300 0.040 0.000 1.202 524 I CB 1.258 39.242 38.000 -0.028 0.000 1.386 524 I HN 0.150 nan 8.210 nan 0.000 0.475 525 P HA 0.045 nan 4.420 nan 0.000 0.225 525 P C 1.155 178.369 177.300 -0.143 0.000 1.813 525 P CA -0.147 62.924 63.100 -0.047 0.000 1.013 525 P CB 0.306 31.990 31.700 -0.027 0.000 1.961 526 V N 0.362 120.168 119.914 -0.179 0.000 2.490 526 V HA -0.096 4.027 4.120 0.006 0.000 0.250 526 V C 2.257 178.212 176.094 -0.232 0.000 1.061 526 V CA 2.175 64.288 62.300 -0.312 0.000 1.064 526 V CB -2.000 29.623 31.823 -0.332 0.000 0.670 526 V HN 0.281 nan 8.190 nan 0.000 0.461 527 G N -0.359 108.379 108.800 -0.103 0.000 2.418 527 G HA2 -0.170 3.794 3.960 0.006 0.000 0.217 527 G HA3 -0.170 3.794 3.960 0.006 0.000 0.217 527 G C 1.516 176.353 174.900 -0.105 0.000 1.158 527 G CA 0.799 45.864 45.100 -0.059 0.000 0.771 527 G HN 0.510 nan 8.290 nan 0.000 0.545 528 E N 0.386 120.516 120.200 -0.117 0.000 2.107 528 E HA 0.016 4.370 4.350 0.006 0.000 0.191 528 E C 2.600 179.092 176.600 -0.180 0.000 0.982 528 E CA 0.288 56.621 56.400 -0.112 0.000 0.809 528 E CB -0.171 29.487 29.700 -0.070 0.000 0.756 528 E HN 0.521 nan 8.360 nan 0.000 0.459 529 I N 0.115 120.514 120.570 -0.285 0.000 2.202 529 I HA -0.281 3.893 4.170 0.006 0.000 0.242 529 I C 2.395 178.025 176.117 -0.812 0.000 1.091 529 I CA 1.025 62.032 61.300 -0.489 0.000 1.368 529 I CB -0.293 37.326 38.000 -0.634 0.000 1.058 529 I HN 0.059 nan 8.210 nan 0.000 0.410 530 Y N 1.911 121.692 120.300 -0.865 0.000 2.242 530 Y HA -0.227 4.326 4.550 0.005 0.000 0.291 530 Y C 2.494 178.200 175.900 -0.324 0.000 1.137 530 Y CA 1.400 59.040 58.100 -0.766 0.000 1.181 530 Y CB -0.414 37.760 38.460 -0.476 0.000 0.989 530 Y HN 0.018 nan 8.280 nan 0.000 0.527 531 K N 0.158 120.420 120.400 -0.229 0.000 2.074 531 K HA -0.237 4.087 4.320 0.006 0.000 0.209 531 K C 2.278 178.840 176.600 -0.064 0.000 1.048 531 K CA 1.775 57.977 56.287 -0.142 0.000 0.926 531 K CB -0.136 32.309 32.500 -0.091 0.000 0.713 531 K HN 0.291 nan 8.250 nan 0.000 0.444 532 R N -0.639 119.819 120.500 -0.068 0.000 2.096 532 R HA -0.145 4.199 4.340 0.006 0.000 0.235 532 R C 2.138 178.561 176.300 0.204 0.000 1.127 532 R CA 1.638 57.773 56.100 0.059 0.000 0.968 532 R CB -0.241 30.109 30.300 0.082 0.000 0.861 532 R HN 0.357 nan 8.270 nan 0.000 0.440 533 W N 0.935 122.242 121.300 0.011 0.000 2.358 533 W HA -0.049 4.614 4.660 0.005 0.000 0.303 533 W C 1.993 178.474 176.519 -0.064 0.000 1.208 533 W CA 0.277 57.632 57.345 0.016 0.000 1.274 533 W CB -0.953 28.570 29.460 0.106 0.000 1.138 533 W HN 0.038 nan 8.180 nan 0.000 0.515 534 I N -0.041 120.557 120.570 0.046 0.000 2.163 534 I HA -0.326 3.848 4.170 0.006 0.000 0.243 534 I C 2.274 178.305 176.117 -0.143 0.000 1.085 534 I CA 1.098 62.300 61.300 -0.163 0.000 1.347 534 I CB -0.694 37.073 38.000 -0.389 0.000 1.044 534 I HN -0.175 nan 8.210 nan 0.000 0.408 535 I N 0.619 121.159 120.570 -0.050 0.000 2.286 535 I HA -0.253 3.920 4.170 0.006 0.000 0.248 535 I C 2.530 178.651 176.117 0.007 0.000 1.115 535 I CA 1.706 63.001 61.300 -0.009 0.000 1.392 535 I CB -0.911 37.123 38.000 0.056 0.000 1.065 535 I HN 0.283 nan 8.210 nan 0.000 0.418 536 L N 0.357 121.605 121.223 0.041 0.000 2.046 536 L HA -0.124 4.220 4.340 0.006 0.000 0.208 536 L C 2.697 179.567 176.870 -0.000 0.000 1.077 536 L CA 1.502 56.365 54.840 0.038 0.000 0.747 536 L CB -1.083 41.018 42.059 0.070 0.000 0.896 536 L HN 0.266 nan 8.230 nan 0.000 0.432 537 G N 0.161 108.949 108.800 -0.019 0.000 2.446 537 G HA2 -0.249 3.715 3.960 0.006 0.000 0.217 537 G HA3 -0.249 3.715 3.960 0.006 0.000 0.217 537 G C 1.617 176.458 174.900 -0.098 0.000 1.168 537 G CA 0.679 45.743 45.100 -0.061 0.000 0.771 537 G HN 0.226 nan 8.290 nan 0.000 0.551 538 L N 0.369 121.520 121.223 -0.119 0.000 2.042 538 L HA -0.133 4.211 4.340 0.006 0.000 0.210 538 L C 2.813 179.658 176.870 -0.043 0.000 1.076 538 L CA 0.981 55.752 54.840 -0.116 0.000 0.749 538 L CB -0.469 41.533 42.059 -0.095 0.000 0.893 538 L HN 0.237 nan 8.230 nan 0.000 0.432 539 N N 0.004 118.696 118.700 -0.014 0.000 2.069 539 N HA -0.186 4.558 4.740 0.006 0.000 0.191 539 N C 1.775 177.291 175.510 0.009 0.000 1.031 539 N CA 1.257 54.314 53.050 0.012 0.000 0.852 539 N CB -0.045 38.453 38.487 0.019 0.000 1.018 539 N HN 0.345 nan 8.380 nan 0.000 0.423 540 K N 1.515 121.910 120.400 -0.009 0.000 2.002 540 K HA -0.115 4.208 4.320 0.006 0.000 0.209 540 K C 2.283 178.882 176.600 -0.001 0.000 1.048 540 K CA 0.943 57.226 56.287 -0.008 0.000 0.930 540 K CB -0.719 31.768 32.500 -0.021 0.000 0.714 540 K HN 0.443 nan 8.250 nan 0.000 0.438 541 I N -1.275 119.274 120.570 -0.035 0.000 2.394 541 I HA -0.152 4.022 4.170 0.006 0.000 0.251 541 I C 1.991 178.178 176.117 0.117 0.000 1.136 541 I CA 0.984 62.273 61.300 -0.017 0.000 1.425 541 I CB -0.477 37.419 38.000 -0.174 0.000 1.079 541 I HN -0.252 nan 8.210 nan 0.000 0.425 542 V N 1.750 121.718 119.914 0.090 0.000 2.594 542 V HA -0.214 3.910 4.120 0.006 0.000 0.253 542 V C 2.678 178.882 176.094 0.184 0.000 1.069 542 V CA 1.853 64.263 62.300 0.182 0.000 1.082 542 V CB -1.160 30.731 31.823 0.114 0.000 0.680 542 V HN 0.515 nan 8.190 nan 0.000 0.469 543 R N 0.298 120.863 120.500 0.108 0.000 2.369 543 R HA -0.068 4.276 4.340 0.006 0.000 0.200 543 R C 1.796 178.133 176.300 0.062 0.000 1.046 543 R CA 0.933 57.077 56.100 0.073 0.000 1.057 543 R CB -0.147 30.178 30.300 0.042 0.000 0.888 543 R HN 0.660 nan 8.270 nan 0.000 0.474 544 M N -1.732 117.926 119.600 0.097 0.000 2.308 544 M HA 0.090 4.573 4.480 0.006 0.000 0.269 544 M C -0.546 175.638 176.300 -0.193 0.000 1.040 544 M CA 0.342 55.621 55.300 -0.035 0.000 1.024 544 M CB 0.908 33.471 32.600 -0.062 0.000 1.465 544 M HN -0.032 nan 8.290 nan 0.000 0.517 545 Y N 0.418 120.751 120.300 0.056 0.000 2.719 545 Y HA 0.608 5.161 4.550 0.005 0.000 0.251 545 Y C 0.769 176.698 175.900 0.047 0.000 1.159 545 Y CA -0.035 58.103 58.100 0.064 0.000 1.166 545 Y CB 0.069 38.585 38.460 0.093 0.000 1.219 545 Y HN 0.339 nan 8.280 nan 0.000 0.551 546 S N 0.000 115.787 115.700 0.144 0.000 2.498 546 S HA 0.000 4.474 4.470 0.006 0.000 0.327 546 S CA 0.000 58.260 58.200 0.099 0.000 1.107 546 S CB 0.000 63.257 63.200 0.095 0.000 0.593 546 S HN 0.000 nan 8.310 nan 0.000 0.517