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 1ub4_1_C DATA FIRST_RESID 402 DATA SEQUENCE IHSSVKRWGN SPAVRIPATL MQALNLNIDD EVKIDLVDGK LIIEPVRKEP DATA SEQUENCE VFTLAELVND ITPENLHENI DWGEP 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 402 I HA 0.000 nan 4.170 nan 0.000 0.000 402 I C 0.000 176.186 176.117 0.115 0.000 0.000 402 I CA 0.000 61.364 61.300 0.107 0.000 0.000 402 I CB 0.000 38.028 38.000 0.046 0.000 0.000 403 H N 3.554 122.621 119.070 -0.004 0.000 2.489 403 H HA 0.605 5.168 4.556 0.013 0.000 0.322 403 H C -0.256 175.068 175.328 -0.006 0.000 1.091 403 H CA -0.138 55.907 56.048 -0.004 0.000 1.291 403 H CB 2.390 32.150 29.762 -0.004 0.000 1.436 403 H HN 0.611 nan 8.280 nan 0.000 0.480 404 S N 1.829 117.564 115.700 0.057 0.000 3.081 404 S HA 0.624 5.095 4.470 0.001 0.000 0.316 404 S C -0.881 173.732 174.600 0.022 0.000 1.089 404 S CA -0.284 57.935 58.200 0.032 0.000 0.897 404 S CB 1.451 64.656 63.200 0.007 0.000 1.358 404 S HN 0.766 nan 8.310 nan 0.000 0.678 405 S N -0.413 115.293 115.700 0.010 0.000 2.588 405 S HA 0.694 5.165 4.470 0.001 0.000 0.269 405 S C -1.795 172.811 174.600 0.010 0.000 1.157 405 S CA -0.676 57.530 58.200 0.010 0.000 0.824 405 S CB 1.040 64.248 63.200 0.014 0.000 1.126 405 S HN 0.600 nan 8.310 nan 0.000 0.464 406 V N 1.749 121.672 119.914 0.015 0.000 2.370 406 V HA 0.626 4.746 4.120 0.001 0.000 0.283 406 V C -0.185 175.927 176.094 0.030 0.000 1.023 406 V CA -0.326 61.989 62.300 0.025 0.000 0.857 406 V CB 1.053 32.890 31.823 0.023 0.000 0.985 406 V HN 0.898 nan 8.190 nan 0.000 0.443 407 K N 2.680 123.106 120.400 0.042 0.000 2.466 407 K HA 0.657 4.978 4.320 0.001 0.000 0.260 407 K C -0.913 175.738 176.600 0.084 0.000 1.011 407 K CA -1.316 54.999 56.287 0.047 0.000 0.871 407 K CB 2.314 34.829 32.500 0.025 0.000 1.404 407 K HN 0.423 nan 8.250 nan 0.000 0.450 408 R N 1.177 121.730 120.500 0.087 0.000 2.210 408 R HA 0.130 4.471 4.340 0.001 0.000 0.338 408 R C -1.558 174.865 176.300 0.205 0.000 1.062 408 R CA -0.234 55.938 56.100 0.121 0.000 0.902 408 R CB 0.256 30.605 30.300 0.082 0.000 1.050 408 R HN 0.512 nan 8.270 nan 0.000 0.461 409 W N 7.429 128.731 121.300 0.003 0.000 2.299 409 W HA 0.494 5.148 4.660 -0.011 0.000 0.319 409 W C 0.371 176.891 176.519 0.003 0.000 1.008 409 W CA -0.208 57.139 57.345 0.003 0.000 1.384 409 W CB 0.318 29.780 29.460 0.004 0.000 1.220 409 W HN 0.913 nan 8.180 nan 0.000 0.402 410 G N 4.922 113.852 108.800 0.217 0.000 2.561 410 G HA2 -0.402 3.559 3.960 0.001 0.000 0.289 410 G HA3 -0.402 3.559 3.960 0.001 0.000 0.289 410 G C 1.017 175.922 174.900 0.009 0.000 1.169 410 G CA 0.641 45.757 45.100 0.026 0.000 0.980 410 G HN 0.541 nan 8.290 nan 0.000 0.550 411 N N 1.252 119.923 118.700 -0.049 0.000 2.336 411 N HA 0.219 4.959 4.740 0.001 0.000 0.189 411 N C 0.347 175.846 175.510 -0.019 0.000 1.113 411 N CA 1.058 54.092 53.050 -0.027 0.000 0.858 411 N CB 0.280 38.742 38.487 -0.042 0.000 0.970 411 N HN 0.483 nan 8.380 nan 0.000 0.471 412 S N 0.494 116.181 115.700 -0.022 0.000 2.536 412 S HA 0.568 5.039 4.470 0.001 0.000 0.298 412 S C -2.733 171.908 174.600 0.069 0.000 1.083 412 S CA -1.512 56.690 58.200 0.002 0.000 0.995 412 S CB 1.750 64.923 63.200 -0.045 0.000 1.058 412 S HN -0.132 nan 8.310 nan 0.000 0.488 413 P HA 0.467 nan 4.420 nan 0.000 0.271 413 P C -1.662 175.707 177.300 0.114 0.000 1.218 413 P CA -0.219 62.930 63.100 0.081 0.000 0.780 413 P CB 0.849 32.579 31.700 0.050 0.000 0.901 414 A N 2.232 125.135 122.820 0.139 0.000 2.488 414 A HA 0.515 4.835 4.320 0.001 0.000 0.295 414 A C -1.294 176.349 177.584 0.099 0.000 1.045 414 A CA -0.520 51.618 52.037 0.167 0.000 0.703 414 A CB 1.096 20.307 19.000 0.352 0.000 1.271 414 A HN 0.277 nan 8.150 nan 0.000 0.400 415 V N 3.078 123.037 119.914 0.076 0.000 2.370 415 V HA 0.401 4.521 4.120 0.001 0.000 0.279 415 V C 0.794 176.905 176.094 0.028 0.000 1.029 415 V CA -0.521 61.802 62.300 0.039 0.000 0.870 415 V CB 1.329 33.169 31.823 0.028 0.000 0.984 415 V HN 0.950 nan 8.190 nan 0.000 0.451 416 R N 5.043 125.542 120.500 -0.001 0.000 2.590 416 R HA 0.241 4.582 4.340 0.001 0.000 0.274 416 R C -0.768 175.528 176.300 -0.007 0.000 1.061 416 R CA -0.338 55.747 56.100 -0.024 0.000 1.081 416 R CB 0.408 30.682 30.300 -0.044 0.000 0.984 416 R HN 0.515 nan 8.270 nan 0.000 0.448 417 I N 7.063 127.629 120.570 -0.006 0.000 2.328 417 I HA 0.290 4.461 4.170 0.001 0.000 0.287 417 I C -2.056 174.059 176.117 -0.004 0.000 1.012 417 I CA -3.070 58.231 61.300 0.002 0.000 1.195 417 I CB 1.057 39.064 38.000 0.012 0.000 1.350 417 I HN 0.536 nan 8.210 nan 0.000 0.464 418 P HA -0.004 nan 4.420 nan 0.000 0.264 418 P C 0.720 178.020 177.300 -0.001 0.000 1.179 418 P CA 0.251 63.351 63.100 0.000 0.000 0.763 418 P CB 0.859 32.563 31.700 0.007 0.000 0.806 419 A N 3.593 126.411 122.820 -0.003 0.000 1.892 419 A HA -0.229 4.092 4.320 0.001 0.000 0.218 419 A C 2.093 179.678 177.584 0.000 0.000 1.188 419 A CA 2.675 54.710 52.037 -0.003 0.000 0.631 419 A CB -2.078 16.919 19.000 -0.005 0.000 0.822 419 A HN 0.622 nan 8.150 nan 0.000 0.447 420 T N -1.317 113.238 114.554 0.002 0.000 2.803 420 T HA -0.097 4.254 4.350 0.001 0.000 0.269 420 T C 1.714 176.417 174.700 0.004 0.000 1.052 420 T CA 1.589 63.690 62.100 0.003 0.000 1.136 420 T CB -0.575 68.296 68.868 0.004 0.000 0.864 420 T HN 0.340 nan 8.240 nan 0.000 0.467 421 L N -0.726 120.500 121.223 0.005 0.000 2.240 421 L HA 0.119 4.460 4.340 0.001 0.000 0.211 421 L C 3.010 179.883 176.870 0.006 0.000 1.106 421 L CA 0.486 55.329 54.840 0.005 0.000 0.793 421 L CB -0.606 41.456 42.059 0.005 0.000 0.927 421 L HN 0.182 nan 8.230 nan 0.000 0.446 422 M N -0.349 119.255 119.600 0.006 0.000 2.086 422 M HA -0.165 4.316 4.480 0.001 0.000 0.261 422 M C 2.371 178.675 176.300 0.007 0.000 1.067 422 M CA 1.717 57.022 55.300 0.008 0.000 1.116 422 M CB -0.793 31.810 32.600 0.006 0.000 1.348 422 M HN 0.276 nan 8.290 nan 0.000 0.407 423 Q N -0.451 119.352 119.800 0.005 0.000 2.123 423 Q HA 0.041 4.382 4.340 0.001 0.000 0.199 423 Q C 2.192 178.195 176.000 0.005 0.000 0.966 423 Q CA 1.570 57.376 55.803 0.004 0.000 0.845 423 Q CB -0.746 27.993 28.738 0.003 0.000 0.907 423 Q HN 0.545 nan 8.270 nan 0.000 0.439 424 A N 0.869 123.692 122.820 0.005 0.000 1.940 424 A HA -0.123 4.197 4.320 0.001 0.000 0.219 424 A C 1.957 179.544 177.584 0.005 0.000 1.176 424 A CA 1.173 53.213 52.037 0.004 0.000 0.631 424 A CB -0.496 18.507 19.000 0.004 0.000 0.814 424 A HN 0.329 nan 8.150 nan 0.000 0.446 425 L N -1.454 119.772 121.223 0.006 0.000 2.607 425 L HA 0.176 4.517 4.340 0.001 0.000 0.228 425 L C 0.015 176.890 176.870 0.008 0.000 1.123 425 L CA -0.087 54.757 54.840 0.007 0.000 0.890 425 L CB -0.618 41.446 42.059 0.008 0.000 1.103 425 L HN 0.433 nan 8.230 nan 0.000 0.468 426 N N 0.977 119.681 118.700 0.007 0.000 2.705 426 N HA -0.184 4.556 4.740 0.001 0.000 0.255 426 N C -0.597 174.919 175.510 0.010 0.000 1.008 426 N CA 0.041 53.096 53.050 0.008 0.000 0.742 426 N CB -0.871 37.620 38.487 0.007 0.000 0.906 426 N HN 0.288 nan 8.380 nan 0.000 0.541 427 L N -0.177 121.053 121.223 0.011 0.000 2.352 427 L HA 0.533 4.873 4.340 0.001 0.000 0.269 427 L C 0.590 177.470 176.870 0.016 0.000 1.034 427 L CA -0.741 54.108 54.840 0.015 0.000 0.806 427 L CB 1.172 43.241 42.059 0.017 0.000 1.244 427 L HN 0.220 nan 8.230 nan 0.000 0.447 428 N N 0.335 119.048 118.700 0.020 0.000 2.455 428 N HA 0.443 5.184 4.740 0.001 0.000 0.278 428 N C -0.963 174.565 175.510 0.030 0.000 1.291 428 N CA -0.662 52.401 53.050 0.022 0.000 0.780 428 N CB 2.279 40.778 38.487 0.020 0.000 1.520 428 N HN 0.243 nan 8.380 nan 0.000 0.486 429 I N 1.583 122.173 120.570 0.033 0.000 2.710 429 I HA -0.038 4.133 4.170 0.001 0.000 0.286 429 I C 1.001 177.146 176.117 0.047 0.000 1.181 429 I CA 1.001 62.329 61.300 0.047 0.000 1.430 429 I CB -0.128 37.900 38.000 0.046 0.000 1.367 429 I HN 0.667 nan 8.210 nan 0.000 0.577 430 D N 2.322 122.757 120.400 0.058 0.000 3.070 430 D HA -0.165 4.476 4.640 0.001 0.000 0.210 430 D C -0.046 176.277 176.300 0.038 0.000 1.103 430 D CA 0.791 54.820 54.000 0.049 0.000 0.980 430 D CB -0.623 40.202 40.800 0.042 0.000 1.100 430 D HN 0.546 nan 8.370 nan 0.000 0.423 431 D N 1.071 121.494 120.400 0.038 0.000 2.345 431 D HA 0.226 4.867 4.640 0.001 0.000 0.247 431 D C 0.595 176.912 176.300 0.029 0.000 1.108 431 D CA 0.196 54.214 54.000 0.030 0.000 0.894 431 D CB 0.636 41.453 40.800 0.028 0.000 1.203 431 D HN 0.211 nan 8.370 nan 0.000 0.430 432 E N 0.163 120.377 120.200 0.023 0.000 2.349 432 E HA 0.417 4.768 4.350 0.001 0.000 0.265 432 E C -0.288 176.323 176.600 0.018 0.000 1.064 432 E CA -0.680 55.731 56.400 0.019 0.000 0.886 432 E CB 1.375 31.084 29.700 0.014 0.000 1.036 432 E HN 0.254 nan 8.360 nan 0.000 0.413 433 V N -1.268 118.656 119.914 0.017 0.000 3.159 433 V HA 0.555 4.676 4.120 0.001 0.000 0.308 433 V C -0.985 175.116 176.094 0.012 0.000 1.190 433 V CA -1.186 61.123 62.300 0.016 0.000 1.037 433 V CB 1.952 33.788 31.823 0.020 0.000 1.060 433 V HN 0.503 nan 8.190 nan 0.000 0.437 434 K N 2.035 122.440 120.400 0.009 0.000 2.182 434 K HA 0.743 5.063 4.320 0.001 0.000 0.262 434 K C -1.179 175.425 176.600 0.007 0.000 0.957 434 K CA -0.540 55.751 56.287 0.007 0.000 0.842 434 K CB 2.190 34.693 32.500 0.004 0.000 1.099 434 K HN 0.695 nan 8.250 nan 0.000 0.438 435 I N 3.321 123.895 120.570 0.006 0.000 2.595 435 I HA 0.144 4.315 4.170 0.001 0.000 0.275 435 I C -0.959 175.160 176.117 0.004 0.000 1.092 435 I CA -0.653 60.651 61.300 0.006 0.000 1.145 435 I CB 1.078 39.084 38.000 0.009 0.000 1.276 435 I HN 0.411 nan 8.210 nan 0.000 0.497 436 D N 6.104 126.505 120.400 0.003 0.000 2.274 436 D HA 0.314 4.955 4.640 0.001 0.000 0.239 436 D C -0.452 175.849 176.300 0.001 0.000 1.104 436 D CA -0.429 53.572 54.000 0.001 0.000 0.840 436 D CB 3.008 43.808 40.800 0.001 0.000 1.100 436 D HN 0.184 nan 8.370 nan 0.000 0.477 437 L N 3.217 124.440 121.223 0.000 0.000 2.289 437 L HA 0.393 4.734 4.340 0.001 0.000 0.285 437 L C -0.923 175.947 176.870 -0.001 0.000 1.049 437 L CA -0.244 54.596 54.840 -0.000 0.000 0.804 437 L CB 1.395 43.454 42.059 -0.000 0.000 1.195 437 L HN 0.119 nan 8.230 nan 0.000 0.428 438 V N 4.652 124.565 119.914 -0.002 0.000 3.102 438 V HA 0.494 4.615 4.120 0.001 0.000 0.312 438 V C -0.064 176.028 176.094 -0.002 0.000 1.135 438 V CA -0.050 62.249 62.300 -0.002 0.000 1.022 438 V CB 1.777 33.599 31.823 -0.002 0.000 1.056 438 V HN 1.043 nan 8.190 nan 0.000 0.436 439 D N 2.522 122.920 120.400 -0.002 0.000 3.945 439 D HA -0.304 4.337 4.640 0.001 0.000 0.166 439 D C 0.994 177.292 176.300 -0.003 0.000 0.775 439 D CA 2.100 56.098 54.000 -0.003 0.000 0.954 439 D CB -1.120 39.678 40.800 -0.003 0.000 0.433 439 D HN 1.161 nan 8.370 nan 0.000 0.385 440 G N -0.093 108.704 108.800 -0.004 0.000 3.735 440 G HA2 0.359 4.320 3.960 0.001 0.000 0.283 440 G HA3 0.359 4.320 3.960 0.001 0.000 0.283 440 G C 0.061 174.956 174.900 -0.008 0.000 1.007 440 G CA -0.283 44.814 45.100 -0.006 0.000 0.821 440 G HN 0.387 nan 8.290 nan 0.000 0.505 441 K N 1.047 121.443 120.400 -0.008 0.000 2.450 441 K HA 0.365 4.686 4.320 0.001 0.000 0.257 441 K C -1.014 175.582 176.600 -0.007 0.000 0.953 441 K CA -0.897 55.384 56.287 -0.010 0.000 0.844 441 K CB 2.680 35.174 32.500 -0.010 0.000 1.103 441 K HN 0.071 nan 8.250 nan 0.000 0.429 442 L N 4.646 125.865 121.223 -0.007 0.000 2.540 442 L HA 0.078 4.419 4.340 0.001 0.000 0.276 442 L C -0.620 176.249 176.870 -0.002 0.000 1.212 442 L CA 0.676 55.514 54.840 -0.003 0.000 0.893 442 L CB 0.167 42.225 42.059 -0.002 0.000 1.138 442 L HN 0.460 nan 8.230 nan 0.000 0.491 443 I N 6.759 127.329 120.570 0.000 0.000 2.493 443 I HA 0.418 4.588 4.170 0.001 0.000 0.298 443 I C -0.112 176.007 176.117 0.004 0.000 0.998 443 I CA -0.393 60.908 61.300 0.001 0.000 1.137 443 I CB 1.456 39.456 38.000 0.000 0.000 1.310 443 I HN 0.554 nan 8.210 nan 0.000 0.445 444 I N 5.190 125.763 120.570 0.005 0.000 2.534 444 I HA 0.343 4.514 4.170 0.001 0.000 0.288 444 I C -0.519 175.603 176.117 0.008 0.000 1.077 444 I CA -0.429 60.876 61.300 0.008 0.000 1.051 444 I CB 2.404 40.411 38.000 0.012 0.000 1.234 444 I HN 0.669 nan 8.210 nan 0.000 0.425 445 E N 6.295 126.500 120.200 0.008 0.000 2.429 445 E HA 0.647 4.998 4.350 0.001 0.000 0.276 445 E C -3.029 173.576 176.600 0.009 0.000 0.953 445 E CA -2.274 54.130 56.400 0.007 0.000 0.787 445 E CB 2.329 32.032 29.700 0.005 0.000 1.307 445 E HN 0.087 nan 8.360 nan 0.000 0.458 446 P HA 0.115 nan 4.420 nan 0.000 0.274 446 P C -0.660 176.644 177.300 0.007 0.000 1.246 446 P CA -0.534 62.572 63.100 0.009 0.000 0.795 446 P CB 0.637 32.343 31.700 0.009 0.000 1.006 447 V N 2.266 122.184 119.914 0.007 0.000 2.567 447 V HA 0.244 4.365 4.120 0.001 0.000 0.289 447 V C 1.590 177.686 176.094 0.003 0.000 1.049 447 V CA 0.125 62.427 62.300 0.005 0.000 0.969 447 V CB 1.157 32.983 31.823 0.005 0.000 0.995 447 V HN 0.536 nan 8.190 nan 0.000 0.471 448 R N 3.417 123.918 120.500 0.000 0.000 2.167 448 R HA 0.201 4.542 4.340 0.001 0.000 0.201 448 R C 0.626 176.923 176.300 -0.005 0.000 1.024 448 R CA 0.872 56.971 56.100 -0.001 0.000 1.053 448 R CB 0.124 30.422 30.300 -0.003 0.000 0.987 448 R HN 0.616 nan 8.270 nan 0.000 0.493 449 K N 1.257 121.652 120.400 -0.008 0.000 2.276 449 K HA 0.208 4.529 4.320 0.001 0.000 0.283 449 K C -0.701 175.890 176.600 -0.015 0.000 1.044 449 K CA 0.040 56.318 56.287 -0.015 0.000 0.944 449 K CB 1.341 33.830 32.500 -0.019 0.000 1.012 449 K HN 0.195 nan 8.250 nan 0.000 0.472 450 E N 1.938 122.124 120.200 -0.023 0.000 2.429 450 E HA 0.296 4.646 4.350 0.001 0.000 0.276 450 E C -2.531 174.036 176.600 -0.055 0.000 0.953 450 E CA -2.035 54.352 56.400 -0.020 0.000 0.787 450 E CB 1.299 30.999 29.700 0.001 0.000 1.307 450 E HN 0.429 nan 8.360 nan 0.000 0.458 451 P HA 0.102 nan 4.420 nan 0.000 0.268 451 P C -0.895 176.254 177.300 -0.253 0.000 1.205 451 P CA -0.099 62.889 63.100 -0.187 0.000 0.771 451 P CB 0.542 32.180 31.700 -0.104 0.000 0.858 452 V N 3.700 123.349 119.914 -0.442 0.000 2.588 452 V HA 0.446 4.566 4.120 0.001 0.000 0.304 452 V C -0.297 175.470 176.094 -0.545 0.000 1.042 452 V CA -0.357 61.752 62.300 -0.318 0.000 0.877 452 V CB 1.203 32.931 31.823 -0.159 0.000 0.996 452 V HN 0.407 nan 8.190 nan 0.000 0.425 453 F N 1.546 121.500 119.950 0.006 0.000 2.598 453 F HA 0.754 5.281 4.527 0.001 0.000 0.327 453 F C 0.618 176.422 175.800 0.007 0.000 1.057 453 F CA -0.690 57.315 58.000 0.007 0.000 0.957 453 F CB 2.324 41.329 39.000 0.008 0.000 1.278 453 F HN 0.512 nan 8.300 nan 0.000 0.484 454 T N -0.822 113.854 114.554 0.205 0.000 2.940 454 T HA 0.376 4.727 4.350 0.001 0.000 0.288 454 T C 0.506 175.271 174.700 0.107 0.000 1.033 454 T CA -0.715 61.454 62.100 0.116 0.000 1.033 454 T CB 1.571 70.481 68.868 0.072 0.000 1.079 454 T HN 0.582 nan 8.240 nan 0.000 0.496 455 L N 1.955 123.220 121.223 0.070 0.000 2.017 455 L HA 0.124 4.465 4.340 0.001 0.000 0.208 455 L C 2.751 179.646 176.870 0.042 0.000 1.073 455 L CA 2.500 57.369 54.840 0.049 0.000 0.745 455 L CB -1.425 40.655 42.059 0.035 0.000 0.894 455 L HN 0.945 nan 8.230 nan 0.000 0.432 456 A N 0.020 122.865 122.820 0.042 0.000 1.883 456 A HA -0.285 4.036 4.320 0.001 0.000 0.217 456 A C 2.194 179.803 177.584 0.041 0.000 1.186 456 A CA 1.949 54.008 52.037 0.035 0.000 0.624 456 A CB -0.883 18.136 19.000 0.031 0.000 0.822 456 A HN 0.749 nan 8.150 nan 0.000 0.444 457 E N -0.012 120.225 120.200 0.061 0.000 2.106 457 E HA -0.149 4.202 4.350 0.001 0.000 0.192 457 E C 1.896 178.531 176.600 0.058 0.000 0.984 457 E CA 1.310 57.751 56.400 0.070 0.000 0.806 457 E CB -0.445 29.319 29.700 0.107 0.000 0.750 457 E HN 0.598 nan 8.360 nan 0.000 0.458 458 L N 0.889 122.142 121.223 0.049 0.000 2.068 458 L HA -0.083 4.258 4.340 0.001 0.000 0.204 458 L C 2.661 179.531 176.870 0.001 0.000 1.076 458 L CA 0.611 55.451 54.840 0.001 0.000 0.753 458 L CB -0.374 41.659 42.059 -0.044 0.000 0.910 458 L HN 0.061 nan 8.230 nan 0.000 0.439 459 V N 0.402 120.321 119.914 0.009 0.000 2.407 459 V HA -0.253 3.868 4.120 0.001 0.000 0.248 459 V C 2.151 178.251 176.094 0.010 0.000 1.055 459 V CA 1.699 64.004 62.300 0.009 0.000 1.049 459 V CB -0.755 31.075 31.823 0.012 0.000 0.662 459 V HN 0.481 nan 8.190 nan 0.000 0.455 460 N N 0.275 118.984 118.700 0.015 0.000 2.364 460 N HA -0.139 4.602 4.740 0.001 0.000 0.183 460 N C 1.316 176.833 175.510 0.011 0.000 1.022 460 N CA 1.208 54.266 53.050 0.014 0.000 0.883 460 N CB -0.321 38.177 38.487 0.018 0.000 0.965 460 N HN 0.482 nan 8.380 nan 0.000 0.438 461 D N 0.163 120.569 120.400 0.011 0.000 2.340 461 D HA 0.129 4.769 4.640 0.001 0.000 0.220 461 D C 0.456 176.757 176.300 0.002 0.000 1.039 461 D CA -0.008 53.997 54.000 0.008 0.000 0.866 461 D CB 0.494 41.300 40.800 0.010 0.000 0.913 461 D HN 0.263 nan 8.370 nan 0.000 0.523 462 I N 1.340 121.911 120.570 0.002 0.000 2.529 462 I HA 0.043 4.214 4.170 0.001 0.000 0.284 462 I C 0.902 177.018 176.117 -0.003 0.000 1.082 462 I CA 0.172 61.473 61.300 0.001 0.000 1.406 462 I CB 1.029 39.032 38.000 0.005 0.000 1.405 462 I HN -0.118 nan 8.210 nan 0.000 0.548 463 T N 2.322 116.870 114.554 -0.010 0.000 2.901 463 T HA 0.420 4.770 4.350 0.001 0.000 0.293 463 T C -2.295 172.392 174.700 -0.022 0.000 1.084 463 T CA -1.862 60.230 62.100 -0.014 0.000 1.008 463 T CB 1.986 70.844 68.868 -0.016 0.000 1.170 463 T HN 0.189 nan 8.240 nan 0.000 0.509 464 P HA 0.012 nan 4.420 nan 0.000 0.220 464 P C 0.899 178.175 177.300 -0.040 0.000 1.148 464 P CA 0.921 64.006 63.100 -0.025 0.000 0.803 464 P CB 0.102 31.791 31.700 -0.019 0.000 0.782 465 E N -0.520 119.655 120.200 -0.042 0.000 2.158 465 E HA -0.108 4.243 4.350 0.001 0.000 0.191 465 E C 1.377 177.924 176.600 -0.089 0.000 0.982 465 E CA 1.000 57.366 56.400 -0.057 0.000 0.823 465 E CB -0.734 28.940 29.700 -0.043 0.000 0.766 465 E HN 0.420 nan 8.360 nan 0.000 0.468 466 N N 0.232 118.881 118.700 -0.085 0.000 2.280 466 N HA 0.003 4.744 4.740 0.001 0.000 0.192 466 N C 0.104 175.510 175.510 -0.173 0.000 1.109 466 N CA -0.231 52.743 53.050 -0.125 0.000 0.855 466 N CB -0.056 38.394 38.487 -0.062 0.000 0.974 466 N HN 0.059 nan 8.380 nan 0.000 0.482 467 L N 2.110 123.264 121.223 -0.115 0.000 2.453 467 L HA 0.121 4.462 4.340 0.001 0.000 0.272 467 L C -0.137 176.649 176.870 -0.141 0.000 1.182 467 L CA 0.166 54.965 54.840 -0.068 0.000 0.858 467 L CB 0.166 42.208 42.059 -0.029 0.000 1.120 467 L HN 0.254 nan 8.230 nan 0.000 0.474 468 H N 3.814 122.873 119.070 -0.017 0.000 2.479 468 H HA 0.336 4.893 4.556 0.002 0.000 0.335 468 H C -0.520 174.797 175.328 -0.018 0.000 1.142 468 H CA -0.708 55.327 56.048 -0.022 0.000 1.234 468 H CB 1.170 30.916 29.762 -0.027 0.000 1.503 468 H HN 0.667 nan 8.280 nan 0.000 0.510 469 E N 1.259 121.517 120.200 0.098 0.000 2.371 469 E HA 0.083 4.434 4.350 0.001 0.000 0.257 469 E C 0.041 176.670 176.600 0.049 0.000 1.134 469 E CA -0.659 55.771 56.400 0.050 0.000 0.919 469 E CB 1.003 30.716 29.700 0.021 0.000 1.025 469 E HN 0.415 nan 8.360 nan 0.000 0.438 470 N N 1.438 120.160 118.700 0.036 0.000 2.483 470 N HA 0.014 4.754 4.740 0.001 0.000 0.264 470 N C -0.155 175.350 175.510 -0.009 0.000 1.197 470 N CA -0.064 53.009 53.050 0.038 0.000 0.927 470 N CB 0.516 39.040 38.487 0.061 0.000 1.065 470 N HN 0.292 nan 8.380 nan 0.000 0.461 471 I N 1.691 122.221 120.570 -0.066 0.000 2.752 471 I HA -0.104 4.067 4.170 0.001 0.000 0.287 471 I C 0.815 176.789 176.117 -0.238 0.000 1.188 471 I CA 0.237 61.380 61.300 -0.261 0.000 1.427 471 I CB 0.116 37.765 38.000 -0.585 0.000 1.365 471 I HN 0.402 nan 8.210 nan 0.000 0.585 472 D N 5.706 125.969 120.400 -0.228 0.000 2.396 472 D HA 0.100 4.741 4.640 0.001 0.000 0.225 472 D C 0.501 176.715 176.300 -0.144 0.000 1.121 472 D CA -0.298 53.648 54.000 -0.091 0.000 0.853 472 D CB 0.372 41.142 40.800 -0.050 0.000 1.043 472 D HN 0.334 nan 8.370 nan 0.000 0.500 473 W N 3.561 124.860 121.300 -0.001 0.000 2.800 473 W HA 0.208 4.869 4.660 0.001 0.000 0.249 473 W C 1.726 178.245 176.519 -0.001 0.000 1.294 473 W CA 0.672 58.016 57.345 -0.002 0.000 1.402 473 W CB -0.066 29.392 29.460 -0.003 0.000 1.126 473 W HN 0.700 nan 8.180 nan 0.000 0.652 474 G N 0.840 109.745 108.800 0.176 0.000 2.693 474 G HA2 -0.189 3.772 3.960 0.001 0.000 0.226 474 G HA3 -0.189 3.772 3.960 0.001 0.000 0.226 474 G C -0.527 174.440 174.900 0.113 0.000 1.354 474 G CA -0.439 44.726 45.100 0.109 0.000 0.873 474 G HN 0.023 nan 8.290 nan 0.000 0.562 475 E N 0.216 120.461 120.200 0.075 0.000 2.383 475 E HA 0.565 4.915 4.350 0.001 0.000 0.275 475 E C -1.548 175.080 176.600 0.046 0.000 0.918 475 E CA -0.849 55.586 56.400 0.058 0.000 0.764 475 E CB 1.458 31.183 29.700 0.042 0.000 1.252 475 E HN 0.766 nan 8.360 nan 0.000 0.449 476 P HA 0.000 nan 4.420 nan 0.000 0.216 476 P CA 0.000 63.117 63.100 0.028 0.000 0.800 476 P CB 0.000 31.713 31.700 0.021 0.000 0.726