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 3d9x_1_A DATA FIRST_RESID 385 DATA SEQUENCE GGWNLTVNND NNTVVSSGGA LDLSSGSKNL KIVKDGKKNN VTFDVARDLT DATA SEQUENCE LKSIKLDGVT LNETGLFIAN GPQITASGIN AGSQKITGVA EGTDANDAVN DATA SEQUENCE FGQLKKIETE VKEQ 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 385 G HA2 0.000 nan 3.960 nan 0.000 0.244 385 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 385 G C 0.000 174.977 174.900 0.129 0.000 0.946 385 G CA 0.000 45.154 45.100 0.089 0.000 0.502 386 G N 1.306 110.188 108.800 0.137 0.000 2.897 386 G HA2 0.187 4.146 3.960 -0.003 0.000 0.436 386 G HA3 0.187 4.146 3.960 -0.003 0.000 0.436 386 G C -0.010 174.992 174.900 0.171 0.000 1.079 386 G CA -0.048 45.090 45.100 0.063 0.000 1.090 386 G HN 1.740 nan 8.290 nan 0.000 0.480 387 W N 1.594 122.897 121.300 0.005 0.000 2.882 387 W HA 0.729 5.389 4.660 -0.000 0.000 0.345 387 W C -0.753 175.769 176.519 0.005 0.000 1.125 387 W CA -1.634 55.714 57.345 0.005 0.000 1.167 387 W CB 0.990 30.453 29.460 0.006 0.000 1.431 387 W HN 0.268 nan 8.180 nan 0.000 0.543 388 N N 2.150 120.954 118.700 0.173 0.000 2.421 388 N HA 0.415 5.153 4.740 -0.003 0.000 0.285 388 N C -1.270 174.305 175.510 0.109 0.000 1.027 388 N CA -0.553 52.505 53.050 0.013 0.000 0.918 388 N CB 2.479 40.998 38.487 0.053 0.000 1.152 388 N HN 0.352 nan 8.380 nan 0.000 0.485 389 L N 2.018 123.190 121.223 -0.085 0.000 2.322 389 L HA 0.499 4.837 4.340 -0.003 0.000 0.281 389 L C 0.031 176.917 176.870 0.026 0.000 1.014 389 L CA -0.265 54.598 54.840 0.038 0.000 0.815 389 L CB 1.357 43.353 42.059 -0.104 0.000 1.247 389 L HN 0.623 nan 8.230 nan 0.000 0.421 390 T N 1.839 116.434 114.554 0.068 0.000 2.908 390 T HA 0.820 5.168 4.350 -0.003 0.000 0.290 390 T C -0.837 173.888 174.700 0.042 0.000 1.034 390 T CA -0.784 61.339 62.100 0.038 0.000 1.010 390 T CB 1.702 70.590 68.868 0.033 0.000 1.068 390 T HN 0.369 nan 8.240 nan 0.000 0.481 391 V N 2.336 122.265 119.914 0.025 0.000 2.531 391 V HA 0.432 4.551 4.120 -0.003 0.000 0.301 391 V C 0.178 176.279 176.094 0.013 0.000 1.034 391 V CA -0.991 61.322 62.300 0.022 0.000 0.865 391 V CB 0.901 32.736 31.823 0.021 0.000 0.995 391 V HN 1.144 nan 8.190 nan 0.000 0.424 392 N N 4.108 122.813 118.700 0.009 0.000 2.716 392 N HA -0.251 4.487 4.740 -0.003 0.000 0.250 392 N C 0.263 175.777 175.510 0.006 0.000 1.033 392 N CA 0.772 53.825 53.050 0.004 0.000 0.727 392 N CB -1.052 37.436 38.487 0.002 0.000 0.950 392 N HN 0.994 nan 8.380 nan 0.000 0.541 393 N N -1.881 116.825 118.700 0.009 0.000 2.725 393 N HA -0.228 4.510 4.740 -0.003 0.000 0.249 393 N C -0.092 175.423 175.510 0.007 0.000 1.103 393 N CA 1.183 54.238 53.050 0.010 0.000 0.707 393 N CB -0.602 37.889 38.487 0.007 0.000 1.043 393 N HN 0.731 nan 8.380 nan 0.000 0.553 394 D N 0.569 120.973 120.400 0.007 0.000 2.348 394 D HA 0.033 4.671 4.640 -0.003 0.000 0.272 394 D C 0.479 176.780 176.300 0.002 0.000 1.237 394 D CA -0.266 53.736 54.000 0.003 0.000 1.042 394 D CB 0.145 40.946 40.800 0.001 0.000 1.117 394 D HN 0.298 nan 8.370 nan 0.000 0.548 395 N N -0.375 118.324 118.700 -0.003 0.000 2.467 395 N HA -0.019 4.719 4.740 -0.003 0.000 0.262 395 N C -0.322 175.181 175.510 -0.011 0.000 1.234 395 N CA -0.463 52.584 53.050 -0.006 0.000 0.952 395 N CB 0.107 38.588 38.487 -0.010 0.000 1.158 395 N HN 0.307 nan 8.380 nan 0.000 0.463 396 N N 0.310 119.002 118.700 -0.013 0.000 2.412 396 N HA 0.026 4.764 4.740 -0.003 0.000 0.258 396 N C -0.526 174.955 175.510 -0.050 0.000 1.236 396 N CA 0.583 53.617 53.050 -0.025 0.000 0.882 396 N CB 0.230 38.703 38.487 -0.023 0.000 1.066 396 N HN 0.512 nan 8.380 nan 0.000 0.465 397 T N 1.572 116.078 114.554 -0.080 0.000 2.786 397 T HA 0.305 4.653 4.350 -0.003 0.000 0.283 397 T C 0.254 174.835 174.700 -0.198 0.000 0.992 397 T CA -0.625 61.405 62.100 -0.117 0.000 0.954 397 T CB 1.267 70.068 68.868 -0.112 0.000 0.934 397 T HN 0.052 nan 8.240 nan 0.000 0.440 398 V N 4.052 123.852 119.914 -0.189 0.000 2.530 398 V HA 0.256 4.374 4.120 -0.003 0.000 0.282 398 V C 0.229 176.110 176.094 -0.355 0.000 1.048 398 V CA -0.570 61.577 62.300 -0.254 0.000 0.997 398 V CB 1.289 33.018 31.823 -0.157 0.000 0.987 398 V HN 0.663 nan 8.190 nan 0.000 0.477 399 V N 5.206 124.751 119.914 -0.614 0.000 2.294 399 V HA 0.291 4.409 4.120 -0.003 0.000 0.272 399 V C 0.563 176.422 176.094 -0.392 0.000 1.027 399 V CA -0.310 61.618 62.300 -0.621 0.000 0.823 399 V CB 1.183 32.323 31.823 -1.138 0.000 1.030 399 V HN 1.056 nan 8.190 nan 0.000 0.457 400 S N 3.360 118.951 115.700 -0.182 0.000 2.614 400 S HA 0.331 4.800 4.470 -0.003 0.000 0.265 400 S C 0.475 175.072 174.600 -0.005 0.000 1.303 400 S CA -0.389 57.766 58.200 -0.076 0.000 1.000 400 S CB 1.294 64.461 63.200 -0.054 0.000 0.935 400 S HN 0.655 nan 8.310 nan 0.000 0.551 401 S N 0.755 116.472 115.700 0.029 0.000 2.596 401 S HA 0.400 4.868 4.470 -0.003 0.000 0.298 401 S C 1.522 176.141 174.600 0.031 0.000 1.255 401 S CA 0.703 58.932 58.200 0.049 0.000 1.083 401 S CB -1.224 62.001 63.200 0.042 0.000 0.837 401 S HN 2.150 nan 8.310 nan 0.000 0.499 402 G N 3.396 112.221 108.800 0.041 0.000 2.184 402 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.264 402 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.264 402 G C 0.602 175.513 174.900 0.019 0.000 0.975 402 G CA 0.308 45.425 45.100 0.028 0.000 0.642 402 G HN 1.196 nan 8.290 nan 0.000 0.536 403 G N -0.490 108.317 108.800 0.013 0.000 2.494 403 G HA2 0.830 4.788 3.960 -0.003 0.000 0.270 403 G HA3 0.830 4.788 3.960 -0.003 0.000 0.270 403 G C 0.089 174.993 174.900 0.008 0.000 1.423 403 G CA 0.469 45.564 45.100 -0.009 0.000 1.055 403 G HN 1.702 nan 8.290 nan 0.000 0.536 404 A N -1.736 121.077 122.820 -0.012 0.000 2.572 404 A HA 0.684 5.003 4.320 -0.003 0.000 0.295 404 A C -1.773 175.809 177.584 -0.005 0.000 1.072 404 A CA -0.460 51.583 52.037 0.010 0.000 0.691 404 A CB 2.049 21.053 19.000 0.007 0.000 1.291 404 A HN 1.395 nan 8.150 nan 0.000 0.404 405 L N 0.900 122.144 121.223 0.035 0.000 2.464 405 L HA 0.767 5.105 4.340 -0.003 0.000 0.266 405 L C -1.487 175.415 176.870 0.052 0.000 0.965 405 L CA -0.113 54.750 54.840 0.039 0.000 0.833 405 L CB 2.117 44.234 42.059 0.097 0.000 1.296 405 L HN 0.779 nan 8.230 nan 0.000 0.405 406 D N 3.769 124.192 120.400 0.038 0.000 2.375 406 D HA 0.572 5.210 4.640 -0.003 0.000 0.247 406 D C -1.401 174.929 176.300 0.050 0.000 1.061 406 D CA -0.145 53.877 54.000 0.036 0.000 0.834 406 D CB 1.255 42.067 40.800 0.020 0.000 1.247 406 D HN 0.578 nan 8.370 nan 0.000 0.489 407 L N 2.756 124.011 121.223 0.053 0.000 2.296 407 L HA 0.611 4.949 4.340 -0.003 0.000 0.286 407 L C -0.205 176.687 176.870 0.036 0.000 1.023 407 L CA -0.659 54.226 54.840 0.074 0.000 0.812 407 L CB 1.716 43.841 42.059 0.110 0.000 1.223 407 L HN 0.320 nan 8.230 nan 0.000 0.421 408 S N 0.723 116.452 115.700 0.049 0.000 2.595 408 S HA 0.475 4.944 4.470 -0.003 0.000 0.281 408 S C -0.769 173.857 174.600 0.043 0.000 1.117 408 S CA -0.558 57.658 58.200 0.026 0.000 0.873 408 S CB 2.266 65.478 63.200 0.020 0.000 1.108 408 S HN 0.588 nan 8.310 nan 0.000 0.477 409 S N 0.269 115.984 115.700 0.025 0.000 2.508 409 S HA 0.533 5.001 4.470 -0.003 0.000 0.284 409 S C 1.187 175.804 174.600 0.028 0.000 1.192 409 S CA -0.343 57.879 58.200 0.036 0.000 1.070 409 S CB 0.823 64.036 63.200 0.023 0.000 1.004 409 S HN 0.887 nan 8.310 nan 0.000 0.493 410 G N 2.041 110.861 108.800 0.034 0.000 2.650 410 G HA2 0.261 4.219 3.960 -0.003 0.000 0.214 410 G HA3 0.261 4.219 3.960 -0.003 0.000 0.214 410 G C 0.337 175.249 174.900 0.020 0.000 1.136 410 G CA 0.558 45.672 45.100 0.025 0.000 0.789 410 G HN 1.215 nan 8.290 nan 0.000 0.536 411 S N -1.536 114.176 115.700 0.021 0.000 2.615 411 S HA 0.282 4.751 4.470 -0.003 0.000 0.268 411 S C 0.672 175.281 174.600 0.016 0.000 1.146 411 S CA -0.035 58.175 58.200 0.017 0.000 0.818 411 S CB 1.011 64.222 63.200 0.017 0.000 1.111 411 S HN 0.204 nan 8.310 nan 0.000 0.465 412 K N 0.659 121.067 120.400 0.013 0.000 2.442 412 K HA -0.009 4.309 4.320 -0.003 0.000 0.198 412 K C 0.786 177.395 176.600 0.015 0.000 1.044 412 K CA 1.112 57.406 56.287 0.011 0.000 0.948 412 K CB -0.561 31.945 32.500 0.009 0.000 0.762 412 K HN 0.408 nan 8.250 nan 0.000 0.472 413 N N 0.717 119.428 118.700 0.019 0.000 2.396 413 N HA -0.035 4.703 4.740 -0.003 0.000 0.180 413 N C -0.176 175.352 175.510 0.031 0.000 1.028 413 N CA 0.564 53.628 53.050 0.023 0.000 0.893 413 N CB 0.013 38.513 38.487 0.022 0.000 0.967 413 N HN 0.205 nan 8.380 nan 0.000 0.440 414 L N 1.194 122.439 121.223 0.035 0.000 2.349 414 L HA 0.338 4.677 4.340 -0.003 0.000 0.278 414 L C -1.093 175.800 176.870 0.039 0.000 0.996 414 L CA -0.588 54.284 54.840 0.053 0.000 0.825 414 L CB 1.283 43.386 42.059 0.073 0.000 1.243 414 L HN -0.265 nan 8.230 nan 0.000 0.412 415 K N 6.749 127.169 120.400 0.035 0.000 2.206 415 K HA 0.588 4.906 4.320 -0.003 0.000 0.264 415 K C -1.016 175.558 176.600 -0.043 0.000 0.967 415 K CA -0.264 56.022 56.287 -0.002 0.000 0.844 415 K CB 1.967 34.466 32.500 -0.002 0.000 1.099 415 K HN 0.571 nan 8.250 nan 0.000 0.441 416 I N 2.252 122.755 120.570 -0.112 0.000 2.447 416 I HA 0.299 4.468 4.170 -0.003 0.000 0.287 416 I C -0.599 175.388 176.117 -0.216 0.000 1.023 416 I CA -1.248 59.882 61.300 -0.283 0.000 1.083 416 I CB 2.031 39.810 38.000 -0.369 0.000 1.245 416 I HN 0.036 nan 8.210 nan 0.000 0.434 417 V N 6.341 126.119 119.914 -0.226 0.000 2.487 417 V HA 0.552 4.670 4.120 -0.003 0.000 0.298 417 V C -0.244 175.768 176.094 -0.137 0.000 1.028 417 V CA -0.606 61.612 62.300 -0.136 0.000 0.860 417 V CB 1.990 33.762 31.823 -0.085 0.000 0.991 417 V HN 0.697 nan 8.190 nan 0.000 0.427 418 K N 2.844 123.186 120.400 -0.097 0.000 2.532 418 K HA 0.583 4.901 4.320 -0.003 0.000 0.265 418 K C -1.791 174.782 176.600 -0.044 0.000 0.948 418 K CA -0.555 55.691 56.287 -0.070 0.000 0.842 418 K CB 2.700 35.156 32.500 -0.073 0.000 1.392 418 K HN 0.886 nan 8.250 nan 0.000 0.436 419 D N 0.303 120.685 120.400 -0.030 0.000 2.621 419 D HA 0.309 4.947 4.640 -0.003 0.000 0.255 419 D C 0.688 176.979 176.300 -0.014 0.000 1.122 419 D CA -0.644 53.344 54.000 -0.021 0.000 1.096 419 D CB 0.965 41.755 40.800 -0.017 0.000 1.282 419 D HN 0.523 nan 8.370 nan 0.000 0.619 420 G N -1.074 107.720 108.800 -0.010 0.000 2.985 420 G HA2 -0.052 3.906 3.960 -0.003 0.000 0.209 420 G HA3 -0.052 3.906 3.960 -0.003 0.000 0.209 420 G C 0.928 175.826 174.900 -0.003 0.000 1.165 420 G CA 0.028 45.125 45.100 -0.005 0.000 0.776 420 G HN 0.248 nan 8.290 nan 0.000 0.541 421 K N 0.135 120.533 120.400 -0.004 0.000 2.244 421 K HA 0.202 4.520 4.320 -0.003 0.000 0.200 421 K C 0.606 177.205 176.600 -0.002 0.000 1.052 421 K CA 0.609 56.894 56.287 -0.003 0.000 0.980 421 K CB 0.499 32.996 32.500 -0.004 0.000 0.838 421 K HN 0.202 nan 8.250 nan 0.000 0.481 422 K N 0.612 121.010 120.400 -0.003 0.000 2.435 422 K HA 0.314 4.632 4.320 -0.003 0.000 0.251 422 K C 0.268 176.867 176.600 -0.002 0.000 0.954 422 K CA -0.663 55.622 56.287 -0.002 0.000 0.820 422 K CB 1.488 33.986 32.500 -0.003 0.000 1.292 422 K HN -0.248 nan 8.250 nan 0.000 0.436 423 N N 1.015 119.715 118.700 0.001 0.000 2.453 423 N HA -0.070 4.668 4.740 -0.003 0.000 0.183 423 N C -0.304 175.209 175.510 0.004 0.000 1.041 423 N CA 0.624 53.677 53.050 0.004 0.000 0.900 423 N CB -0.168 38.322 38.487 0.005 0.000 0.961 423 N HN 0.469 nan 8.380 nan 0.000 0.443 424 N N 1.112 119.813 118.700 0.002 0.000 2.357 424 N HA -0.015 4.723 4.740 -0.003 0.000 0.257 424 N C -0.327 175.178 175.510 -0.008 0.000 1.250 424 N CA 0.371 53.424 53.050 0.006 0.000 0.862 424 N CB 1.060 39.549 38.487 0.003 0.000 1.066 424 N HN -0.154 nan 8.380 nan 0.000 0.468 425 V N 1.938 121.855 119.914 0.006 0.000 2.540 425 V HA 0.392 4.510 4.120 -0.003 0.000 0.302 425 V C 0.121 176.195 176.094 -0.034 0.000 1.035 425 V CA -0.677 61.582 62.300 -0.068 0.000 0.873 425 V CB 2.110 33.877 31.823 -0.093 0.000 0.992 425 V HN 0.582 nan 8.190 nan 0.000 0.428 426 T N 5.079 119.558 114.554 -0.126 0.000 2.807 426 T HA 0.697 5.045 4.350 -0.003 0.000 0.279 426 T C -0.791 173.832 174.700 -0.128 0.000 0.993 426 T CA -0.134 61.956 62.100 -0.016 0.000 0.970 426 T CB 0.795 69.662 68.868 -0.003 0.000 0.950 426 T HN 0.311 nan 8.240 nan 0.000 0.441 427 F N 1.864 121.817 119.950 0.006 0.000 2.480 427 F HA 0.678 5.203 4.527 -0.003 0.000 0.329 427 F C 0.487 176.291 175.800 0.006 0.000 1.091 427 F CA -0.691 57.313 58.000 0.007 0.000 0.972 427 F CB 1.733 40.737 39.000 0.008 0.000 1.150 427 F HN 0.409 nan 8.300 nan 0.000 0.467 428 D N 0.499 121.001 120.400 0.170 0.000 2.599 428 D HA 0.420 5.058 4.640 -0.003 0.000 0.252 428 D C -1.496 174.853 176.300 0.082 0.000 1.232 428 D CA -0.297 53.766 54.000 0.105 0.000 0.819 428 D CB 2.798 43.634 40.800 0.061 0.000 1.401 428 D HN 0.160 nan 8.370 nan 0.000 0.429 429 V N 1.355 121.304 119.914 0.059 0.000 2.509 429 V HA 0.645 4.763 4.120 -0.003 0.000 0.284 429 V C 0.697 176.810 176.094 0.032 0.000 1.047 429 V CA -0.676 61.650 62.300 0.044 0.000 0.952 429 V CB 1.086 32.930 31.823 0.035 0.000 0.988 429 V HN 0.730 nan 8.190 nan 0.000 0.469 430 A N 5.047 127.884 122.820 0.027 0.000 2.498 430 A HA 0.245 4.563 4.320 -0.003 0.000 0.239 430 A C 1.245 178.840 177.584 0.018 0.000 1.068 430 A CA -0.024 52.025 52.037 0.020 0.000 0.766 430 A CB 0.023 19.033 19.000 0.017 0.000 1.003 430 A HN 0.913 nan 8.150 nan 0.000 0.497 431 R N 0.424 120.933 120.500 0.015 0.000 2.189 431 R HA -0.014 4.324 4.340 -0.003 0.000 0.218 431 R C -0.652 175.655 176.300 0.012 0.000 1.074 431 R CA 0.885 56.993 56.100 0.013 0.000 0.991 431 R CB 0.110 30.417 30.300 0.011 0.000 0.883 431 R HN 0.690 nan 8.270 nan 0.000 0.457 432 D N 1.024 121.431 120.400 0.012 0.000 2.453 432 D HA 0.237 4.875 4.640 -0.003 0.000 0.238 432 D C -0.513 175.795 176.300 0.012 0.000 1.088 432 D CA -0.159 53.848 54.000 0.011 0.000 0.854 432 D CB 1.770 42.576 40.800 0.009 0.000 1.076 432 D HN -0.019 nan 8.370 nan 0.000 0.533 433 L N 1.104 122.335 121.223 0.013 0.000 2.344 433 L HA 0.435 4.773 4.340 -0.003 0.000 0.272 433 L C 0.464 177.342 176.870 0.014 0.000 1.035 433 L CA -0.463 54.386 54.840 0.015 0.000 0.807 433 L CB 1.710 43.779 42.059 0.016 0.000 1.237 433 L HN 0.125 nan 8.230 nan 0.000 0.442 434 T N 3.685 118.247 114.554 0.014 0.000 2.791 434 T HA 0.662 5.010 4.350 -0.003 0.000 0.288 434 T C -0.359 174.350 174.700 0.015 0.000 0.999 434 T CA -0.372 61.737 62.100 0.014 0.000 0.952 434 T CB 0.831 69.707 68.868 0.013 0.000 0.938 434 T HN 0.260 nan 8.240 nan 0.000 0.444 435 L N 2.238 123.470 121.223 0.016 0.000 2.327 435 L HA 0.556 4.894 4.340 -0.003 0.000 0.258 435 L C 1.050 177.930 176.870 0.017 0.000 1.024 435 L CA -1.062 53.787 54.840 0.016 0.000 0.825 435 L CB 2.357 44.426 42.059 0.017 0.000 1.386 435 L HN 0.458 nan 8.230 nan 0.000 0.417 436 K N 0.034 120.443 120.400 0.014 0.000 2.168 436 K HA 0.132 4.450 4.320 -0.003 0.000 0.201 436 K C 0.244 176.854 176.600 0.016 0.000 1.049 436 K CA 0.688 56.983 56.287 0.013 0.000 0.974 436 K CB 0.553 33.057 32.500 0.007 0.000 0.792 436 K HN 0.682 nan 8.250 nan 0.000 0.463 437 S N -0.191 115.518 115.700 0.014 0.000 2.565 437 S HA 0.559 5.027 4.470 -0.003 0.000 0.269 437 S C -1.169 173.442 174.600 0.018 0.000 1.153 437 S CA -1.092 57.118 58.200 0.017 0.000 0.835 437 S CB 1.366 64.568 63.200 0.002 0.000 1.122 437 S HN 0.070 nan 8.310 nan 0.000 0.462 438 I N 0.974 121.558 120.570 0.024 0.000 2.534 438 I HA 0.515 4.683 4.170 -0.003 0.000 0.288 438 I C -0.703 175.428 176.117 0.024 0.000 1.077 438 I CA -0.583 60.730 61.300 0.022 0.000 1.051 438 I CB 2.313 40.328 38.000 0.026 0.000 1.234 438 I HN 0.707 nan 8.210 nan 0.000 0.425 439 K N 6.755 127.165 120.400 0.016 0.000 2.274 439 K HA 0.699 5.018 4.320 -0.003 0.000 0.262 439 K C -1.658 174.951 176.600 0.016 0.000 0.961 439 K CA -0.600 55.696 56.287 0.016 0.000 0.833 439 K CB 1.216 33.719 32.500 0.006 0.000 1.102 439 K HN 0.529 nan 8.250 nan 0.000 0.436 440 L N 4.888 126.122 121.223 0.020 0.000 2.457 440 L HA 0.233 4.571 4.340 -0.003 0.000 0.252 440 L C 0.041 176.921 176.870 0.017 0.000 1.132 440 L CA -0.444 54.406 54.840 0.017 0.000 0.938 440 L CB 0.850 42.920 42.059 0.018 0.000 1.246 440 L HN 0.936 nan 8.230 nan 0.000 0.476 441 D N 2.968 123.375 120.400 0.012 0.000 3.927 441 D HA -0.293 4.345 4.640 -0.003 0.000 0.142 441 D C 1.584 177.893 176.300 0.015 0.000 0.830 441 D CA 2.379 56.386 54.000 0.011 0.000 1.091 441 D CB -0.803 40.003 40.800 0.010 0.000 0.495 441 D HN 0.604 nan 8.370 nan 0.000 0.489 442 G N -0.593 108.218 108.800 0.019 0.000 2.920 442 G HA2 0.330 4.288 3.960 -0.003 0.000 0.208 442 G HA3 0.330 4.288 3.960 -0.003 0.000 0.208 442 G C 0.326 175.251 174.900 0.041 0.000 1.159 442 G CA 0.719 45.834 45.100 0.026 0.000 0.784 442 G HN 0.378 nan 8.290 nan 0.000 0.535 443 V N 1.046 120.984 119.914 0.041 0.000 2.427 443 V HA 0.507 4.625 4.120 -0.003 0.000 0.286 443 V C -0.134 175.999 176.094 0.065 0.000 1.034 443 V CA -0.318 62.016 62.300 0.056 0.000 0.893 443 V CB 1.539 33.386 31.823 0.040 0.000 0.982 443 V HN 0.060 nan 8.190 nan 0.000 0.452 444 T N 5.996 120.614 114.554 0.108 0.000 2.848 444 T HA 0.613 4.961 4.350 -0.003 0.000 0.285 444 T C -0.961 173.839 174.700 0.166 0.000 0.995 444 T CA -0.357 61.809 62.100 0.110 0.000 0.970 444 T CB 1.620 70.535 68.868 0.079 0.000 0.976 444 T HN 0.395 nan 8.240 nan 0.000 0.441 445 L N 4.777 126.069 121.223 0.116 0.000 2.333 445 L HA 0.739 5.078 4.340 -0.003 0.000 0.280 445 L C -0.545 176.390 176.870 0.108 0.000 1.004 445 L CA -0.225 54.688 54.840 0.121 0.000 0.820 445 L CB 1.078 43.178 42.059 0.070 0.000 1.247 445 L HN 0.852 nan 8.230 nan 0.000 0.416 446 N N 1.231 120.017 118.700 0.143 0.000 3.278 446 N HA 0.276 5.014 4.740 -0.003 0.000 0.307 446 N C -0.028 175.543 175.510 0.100 0.000 1.551 446 N CA -0.618 52.490 53.050 0.097 0.000 0.794 446 N CB 0.347 38.870 38.487 0.059 0.000 1.770 446 N HN 0.451 nan 8.380 nan 0.000 0.612 447 E N -1.183 119.060 120.200 0.072 0.000 2.409 447 E HA -0.013 4.335 4.350 -0.003 0.000 0.198 447 E C 0.270 176.920 176.600 0.084 0.000 1.024 447 E CA 1.242 57.679 56.400 0.062 0.000 0.861 447 E CB -0.195 29.528 29.700 0.039 0.000 0.788 447 E HN 0.611 nan 8.360 nan 0.000 0.521 448 T N -0.692 113.948 114.554 0.142 0.000 3.039 448 T HA 0.258 4.606 4.350 -0.003 0.000 0.250 448 T C 0.647 175.452 174.700 0.175 0.000 1.052 448 T CA 0.542 62.752 62.100 0.184 0.000 1.125 448 T CB 0.756 69.786 68.868 0.270 0.000 0.908 448 T HN 0.371 nan 8.240 nan 0.000 0.473 449 G N 0.743 109.673 108.800 0.217 0.000 2.373 449 G HA2 0.327 4.286 3.960 -0.003 0.000 0.250 449 G HA3 0.327 4.286 3.960 -0.003 0.000 0.250 449 G C -2.262 172.667 174.900 0.050 0.000 1.304 449 G CA -0.895 44.226 45.100 0.036 0.000 0.948 449 G HN 0.259 nan 8.290 nan 0.000 0.474 450 L N 0.510 121.625 121.223 -0.180 0.000 2.282 450 L HA 0.886 5.224 4.340 -0.003 0.000 0.288 450 L C -1.366 175.297 176.870 -0.344 0.000 1.033 450 L CA -0.862 53.915 54.840 -0.106 0.000 0.807 450 L CB 0.729 42.736 42.059 -0.086 0.000 1.209 450 L HN 0.398 nan 8.230 nan 0.000 0.423 451 F N 5.720 125.671 119.950 0.001 0.000 2.529 451 F HA 0.578 5.103 4.527 -0.003 0.000 0.320 451 F C -0.241 175.559 175.800 0.000 0.000 1.118 451 F CA -0.558 57.443 58.000 0.000 0.000 0.915 451 F CB 1.652 40.652 39.000 0.000 0.000 1.161 451 F HN 0.208 nan 8.300 nan 0.000 0.445 452 I N 2.973 123.623 120.570 0.134 0.000 2.406 452 I HA 0.491 4.660 4.170 -0.003 0.000 0.290 452 I C -0.024 176.145 176.117 0.086 0.000 0.999 452 I CA -1.090 60.263 61.300 0.088 0.000 1.124 452 I CB 1.755 39.779 38.000 0.040 0.000 1.289 452 I HN 0.702 nan 8.210 nan 0.000 0.441 453 A N 4.541 127.404 122.820 0.072 0.000 2.546 453 A HA 0.116 4.434 4.320 -0.003 0.000 0.243 453 A C 0.795 178.402 177.584 0.040 0.000 1.063 453 A CA 0.364 52.434 52.037 0.055 0.000 0.757 453 A CB -0.592 18.429 19.000 0.036 0.000 0.991 453 A HN 1.018 nan 8.150 nan 0.000 0.503 454 N N 0.051 118.774 118.700 0.037 0.000 2.725 454 N HA -0.193 4.546 4.740 -0.003 0.000 0.249 454 N C 0.327 175.849 175.510 0.021 0.000 1.103 454 N CA 0.925 53.990 53.050 0.025 0.000 0.707 454 N CB -0.940 37.557 38.487 0.017 0.000 1.043 454 N HN 1.204 nan 8.380 nan 0.000 0.553 455 G N -1.044 107.773 108.800 0.028 0.000 2.782 455 G HA2 0.638 4.596 3.960 -0.003 0.000 0.304 455 G HA3 0.638 4.596 3.960 -0.003 0.000 0.304 455 G C -3.043 171.862 174.900 0.010 0.000 1.315 455 G CA -0.829 44.280 45.100 0.016 0.000 0.791 455 G HN -0.103 nan 8.290 nan 0.000 0.519 456 P HA 0.270 nan 4.420 nan 0.000 0.270 456 P C -0.905 176.351 177.300 -0.074 0.000 1.223 456 P CA 0.195 63.273 63.100 -0.037 0.000 0.785 456 P CB 0.516 32.190 31.700 -0.042 0.000 0.923 457 Q N 1.080 120.798 119.800 -0.136 0.000 2.347 457 Q HA 0.596 4.934 4.340 -0.003 0.000 0.271 457 Q C -1.044 174.773 176.000 -0.305 0.000 1.064 457 Q CA -0.661 54.948 55.803 -0.324 0.000 0.800 457 Q CB 2.167 30.690 28.738 -0.358 0.000 1.304 457 Q HN 0.279 nan 8.270 nan 0.000 0.438 458 I N 2.383 122.720 120.570 -0.389 0.000 2.439 458 I HA 0.403 4.571 4.170 -0.003 0.000 0.283 458 I C 0.065 176.017 176.117 -0.274 0.000 1.023 458 I CA -0.371 60.782 61.300 -0.245 0.000 1.100 458 I CB 0.926 38.830 38.000 -0.159 0.000 1.238 458 I HN 0.761 nan 8.210 nan 0.000 0.445 459 T N 1.342 115.784 114.554 -0.187 0.000 2.804 459 T HA 0.677 5.025 4.350 -0.003 0.000 0.290 459 T C 1.004 175.673 174.700 -0.051 0.000 1.099 459 T CA -0.103 61.929 62.100 -0.113 0.000 1.011 459 T CB 2.014 70.835 68.868 -0.078 0.000 1.291 459 T HN 0.412 nan 8.240 nan 0.000 0.523 460 A N 0.684 123.495 122.820 -0.015 0.000 2.070 460 A HA 0.054 4.372 4.320 -0.003 0.000 0.220 460 A C 2.320 179.899 177.584 -0.007 0.000 1.159 460 A CA 1.894 53.927 52.037 -0.007 0.000 0.656 460 A CB -1.337 17.667 19.000 0.007 0.000 0.800 460 A HN 1.251 nan 8.150 nan 0.000 0.453 461 S N -1.921 113.776 115.700 -0.006 0.000 2.562 461 S HA 0.440 4.908 4.470 -0.003 0.000 0.221 461 S C 1.028 175.619 174.600 -0.015 0.000 0.975 461 S CA 0.792 58.989 58.200 -0.004 0.000 0.918 461 S CB -0.423 62.780 63.200 0.006 0.000 0.772 461 S HN 1.910 nan 8.310 nan 0.000 0.531 462 G N 0.575 109.357 108.800 -0.030 0.000 2.316 462 G HA2 0.088 4.046 3.960 -0.003 0.000 0.349 462 G HA3 0.088 4.046 3.960 -0.003 0.000 0.349 462 G C -1.248 173.619 174.900 -0.056 0.000 1.274 462 G CA -0.735 44.344 45.100 -0.035 0.000 1.018 462 G HN 0.350 nan 8.290 nan 0.000 0.486 463 I N 1.581 122.122 120.570 -0.048 0.000 2.342 463 I HA 0.296 4.465 4.170 -0.003 0.000 0.291 463 I C -0.077 176.010 176.117 -0.049 0.000 1.010 463 I CA -0.727 60.538 61.300 -0.058 0.000 1.308 463 I CB 1.528 39.501 38.000 -0.045 0.000 1.400 463 I HN 0.443 nan 8.210 nan 0.000 0.488 464 N N 5.511 124.173 118.700 -0.063 0.000 2.444 464 N HA 0.342 5.080 4.740 -0.003 0.000 0.262 464 N C 0.290 175.775 175.510 -0.042 0.000 0.974 464 N CA -0.432 52.592 53.050 -0.044 0.000 0.933 464 N CB 1.911 40.373 38.487 -0.041 0.000 1.137 464 N HN 0.687 nan 8.380 nan 0.000 0.498 465 A N 2.519 125.323 122.820 -0.027 0.000 2.235 465 A HA 0.302 4.620 4.320 -0.003 0.000 0.208 465 A C 1.340 178.914 177.584 -0.018 0.000 1.172 465 A CA 0.523 52.545 52.037 -0.024 0.000 0.786 465 A CB -0.843 18.146 19.000 -0.018 0.000 0.804 465 A HN 1.179 nan 8.150 nan 0.000 0.479 466 G N -1.464 107.328 108.800 -0.013 0.000 2.147 466 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.244 466 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.244 466 G C 0.540 175.439 174.900 -0.002 0.000 1.005 466 G CA 0.466 45.564 45.100 -0.004 0.000 0.713 466 G HN 1.299 nan 8.290 nan 0.000 0.515 467 S N -1.271 114.427 115.700 -0.004 0.000 3.641 467 S HA -0.191 4.277 4.470 -0.003 0.000 0.346 467 S C 0.594 175.188 174.600 -0.009 0.000 1.074 467 S CA 1.941 60.138 58.200 -0.005 0.000 1.026 467 S CB -0.671 62.529 63.200 -0.001 0.000 0.908 467 S HN 1.033 nan 8.310 nan 0.000 0.479 468 Q N 0.268 120.060 119.800 -0.012 0.000 2.399 468 Q HA 0.464 4.802 4.340 -0.003 0.000 0.276 468 Q C 0.202 176.191 176.000 -0.020 0.000 1.098 468 Q CA -0.781 55.013 55.803 -0.016 0.000 0.827 468 Q CB 1.103 29.833 28.738 -0.013 0.000 1.386 468 Q HN 0.316 nan 8.270 nan 0.000 0.443 469 K N 0.818 121.203 120.400 -0.026 0.000 2.276 469 K HA 0.285 4.603 4.320 -0.003 0.000 0.259 469 K C -0.012 176.575 176.600 -0.021 0.000 1.001 469 K CA -0.201 56.068 56.287 -0.030 0.000 0.927 469 K CB 0.502 32.976 32.500 -0.044 0.000 0.969 469 K HN 0.385 nan 8.250 nan 0.000 0.490 470 I N 2.625 123.185 120.570 -0.017 0.000 2.339 470 I HA 0.106 4.274 4.170 -0.003 0.000 0.290 470 I C 0.719 176.831 176.117 -0.008 0.000 0.994 470 I CA -0.278 61.016 61.300 -0.011 0.000 1.191 470 I CB 0.916 38.913 38.000 -0.005 0.000 1.343 470 I HN 0.715 nan 8.210 nan 0.000 0.458 471 T N 0.573 115.122 114.554 -0.007 0.000 2.949 471 T HA 0.657 5.005 4.350 -0.003 0.000 0.287 471 T C 0.813 175.514 174.700 0.002 0.000 1.034 471 T CA -0.156 61.941 62.100 -0.004 0.000 1.018 471 T CB 1.881 70.743 68.868 -0.009 0.000 1.135 471 T HN 1.005 nan 8.240 nan 0.000 0.532 472 G N 0.065 108.869 108.800 0.007 0.000 2.221 472 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.265 472 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.265 472 G C -0.058 174.848 174.900 0.010 0.000 1.041 472 G CA 0.011 45.116 45.100 0.008 0.000 0.807 472 G HN 1.127 nan 8.290 nan 0.000 0.502 473 V N 0.734 120.657 119.914 0.015 0.000 2.406 473 V HA 0.662 4.780 4.120 -0.003 0.000 0.272 473 V C 1.065 177.170 176.094 0.018 0.000 1.043 473 V CA -0.318 61.991 62.300 0.016 0.000 0.915 473 V CB 1.017 32.853 31.823 0.021 0.000 0.988 473 V HN 1.035 nan 8.190 nan 0.000 0.466 474 A N 4.586 127.414 122.820 0.013 0.000 2.425 474 A HA 0.304 4.622 4.320 -0.003 0.000 0.242 474 A C 0.483 178.075 177.584 0.012 0.000 1.077 474 A CA -0.366 51.678 52.037 0.012 0.000 0.781 474 A CB 0.057 19.061 19.000 0.008 0.000 1.020 474 A HN 0.848 nan 8.150 nan 0.000 0.494 475 E N 0.612 120.818 120.200 0.011 0.000 2.452 475 E HA 0.199 4.547 4.350 -0.003 0.000 0.261 475 E C 0.766 177.369 176.600 0.006 0.000 0.987 475 E CA 0.524 56.929 56.400 0.009 0.000 0.926 475 E CB 0.444 30.146 29.700 0.004 0.000 0.934 475 E HN 0.748 nan 8.360 nan 0.000 0.452 476 G N 1.276 110.080 108.800 0.006 0.000 2.442 476 G HA2 0.130 4.088 3.960 -0.003 0.000 0.249 476 G HA3 0.130 4.088 3.960 -0.003 0.000 0.249 476 G C 0.822 175.723 174.900 0.001 0.000 1.263 476 G CA 0.016 45.118 45.100 0.004 0.000 0.846 476 G HN 0.596 nan 8.290 nan 0.000 0.555 477 T N -1.402 113.152 114.554 0.000 0.000 2.987 477 T HA 0.180 4.528 4.350 -0.003 0.000 0.248 477 T C 0.198 174.897 174.700 -0.001 0.000 0.997 477 T CA 0.037 62.136 62.100 -0.001 0.000 1.013 477 T CB 0.429 69.296 68.868 -0.001 0.000 1.077 477 T HN 0.336 nan 8.240 nan 0.000 0.483 478 D N 0.841 121.241 120.400 -0.001 0.000 2.268 478 D HA 0.739 5.377 4.640 -0.003 0.000 0.249 478 D C 1.268 177.568 176.300 -0.001 0.000 1.008 478 D CA -0.143 53.857 54.000 -0.001 0.000 0.939 478 D CB 1.510 42.309 40.800 -0.001 0.000 1.170 478 D HN 0.180 nan 8.370 nan 0.000 0.468 479 A N 1.684 124.504 122.820 -0.001 0.000 1.986 479 A HA -0.207 4.112 4.320 -0.003 0.000 0.220 479 A C 1.256 178.840 177.584 0.000 0.000 1.171 479 A CA 1.481 53.518 52.037 -0.001 0.000 0.640 479 A CB -0.597 18.403 19.000 -0.001 0.000 0.811 479 A HN 0.610 nan 8.150 nan 0.000 0.451 480 N N 0.009 118.709 118.700 -0.000 0.000 2.327 480 N HA 0.087 4.826 4.740 -0.003 0.000 0.231 480 N C -1.225 174.285 175.510 0.000 0.000 1.130 480 N CA -0.182 52.868 53.050 0.000 0.000 0.845 480 N CB -0.149 38.337 38.487 -0.000 0.000 1.073 480 N HN 0.197 nan 8.380 nan 0.000 0.496 481 D N 0.746 121.147 120.400 0.001 0.000 2.229 481 D HA 0.428 5.066 4.640 -0.003 0.000 0.249 481 D C -0.020 176.282 176.300 0.004 0.000 1.027 481 D CA -0.462 53.539 54.000 0.002 0.000 0.923 481 D CB 1.843 42.645 40.800 0.002 0.000 1.174 481 D HN 0.297 nan 8.370 nan 0.000 0.443 482 A N 1.056 123.880 122.820 0.006 0.000 2.445 482 A HA 0.340 4.658 4.320 -0.003 0.000 0.242 482 A C 0.118 177.710 177.584 0.013 0.000 1.075 482 A CA -0.315 51.727 52.037 0.010 0.000 0.777 482 A CB 0.368 19.375 19.000 0.010 0.000 1.013 482 A HN 0.350 nan 8.150 nan 0.000 0.493 483 V N 2.819 122.744 119.914 0.019 0.000 2.617 483 V HA 0.302 4.420 4.120 -0.003 0.000 0.298 483 V C 0.274 176.392 176.094 0.040 0.000 1.048 483 V CA -0.545 61.768 62.300 0.022 0.000 0.964 483 V CB 1.368 33.203 31.823 0.020 0.000 1.004 483 V HN 1.112 nan 8.190 nan 0.000 0.466 484 N N 1.932 120.659 118.700 0.044 0.000 2.485 484 N HA 0.259 4.997 4.740 -0.003 0.000 0.280 484 N C 0.368 175.948 175.510 0.115 0.000 1.205 484 N CA -0.837 52.262 53.050 0.081 0.000 0.959 484 N CB 0.597 39.126 38.487 0.070 0.000 1.206 484 N HN 0.425 nan 8.380 nan 0.000 0.545 485 F N 0.181 120.129 119.950 -0.002 0.000 2.186 485 F HA 0.190 4.715 4.527 -0.003 0.000 0.299 485 F C 2.062 177.861 175.800 -0.002 0.000 1.090 485 F CA 1.870 59.869 58.000 -0.002 0.000 1.307 485 F CB -0.649 38.350 39.000 -0.002 0.000 1.019 485 F HN 0.653 nan 8.300 nan 0.000 0.489 486 G N -0.359 108.442 108.800 0.002 0.000 2.442 486 G HA2 -0.282 3.677 3.960 -0.003 0.000 0.219 486 G HA3 -0.282 3.677 3.960 -0.003 0.000 0.219 486 G C 1.506 176.329 174.900 -0.128 0.000 1.141 486 G CA 0.901 45.946 45.100 -0.092 0.000 0.763 486 G HN 0.460 nan 8.290 nan 0.000 0.554 487 Q N -0.737 119.016 119.800 -0.078 0.000 2.079 487 Q HA 0.016 4.355 4.340 -0.003 0.000 0.200 487 Q C 2.504 178.441 176.000 -0.105 0.000 0.974 487 Q CA 0.943 56.704 55.803 -0.070 0.000 0.840 487 Q CB -0.233 28.487 28.738 -0.031 0.000 0.898 487 Q HN 0.434 nan 8.270 nan 0.000 0.430 488 L N 1.198 122.338 121.223 -0.139 0.000 2.046 488 L HA -0.182 4.156 4.340 -0.003 0.000 0.208 488 L C 1.918 178.651 176.870 -0.228 0.000 1.077 488 L CA 1.746 56.493 54.840 -0.155 0.000 0.747 488 L CB -0.145 41.837 42.059 -0.130 0.000 0.896 488 L HN -0.035 nan 8.230 nan 0.000 0.432 489 K N -0.131 120.039 120.400 -0.384 0.000 2.148 489 K HA -0.185 4.133 4.320 -0.003 0.000 0.204 489 K C 2.101 178.589 176.600 -0.187 0.000 1.050 489 K CA 1.154 57.232 56.287 -0.349 0.000 0.942 489 K CB -0.239 31.965 32.500 -0.493 0.000 0.724 489 K HN 0.412 nan 8.250 nan 0.000 0.446 490 K N 0.914 121.224 120.400 -0.151 0.000 2.026 490 K HA -0.085 4.233 4.320 -0.003 0.000 0.208 490 K C 1.948 178.504 176.600 -0.073 0.000 1.048 490 K CA 0.901 57.132 56.287 -0.092 0.000 0.929 490 K CB 0.082 32.538 32.500 -0.072 0.000 0.713 490 K HN -0.080 nan 8.250 nan 0.000 0.439 491 I N 1.664 122.189 120.570 -0.075 0.000 2.394 491 I HA -0.192 3.977 4.170 -0.003 0.000 0.251 491 I C 2.344 178.430 176.117 -0.052 0.000 1.136 491 I CA 1.305 62.573 61.300 -0.054 0.000 1.425 491 I CB -1.135 36.837 38.000 -0.046 0.000 1.079 491 I HN 0.406 nan 8.210 nan 0.000 0.425 492 E N 0.971 121.130 120.200 -0.069 0.000 2.031 492 E HA -0.210 4.138 4.350 -0.003 0.000 0.193 492 E C 2.007 178.580 176.600 -0.046 0.000 0.994 492 E CA 2.142 58.508 56.400 -0.057 0.000 0.800 492 E CB 0.125 29.780 29.700 -0.074 0.000 0.752 492 E HN 0.372 nan 8.360 nan 0.000 0.447 493 T N 0.770 115.291 114.554 -0.054 0.000 2.833 493 T HA -0.132 4.216 4.350 -0.003 0.000 0.269 493 T C 1.497 176.178 174.700 -0.031 0.000 1.054 493 T CA 1.393 63.468 62.100 -0.040 0.000 1.135 493 T CB -0.162 68.679 68.868 -0.044 0.000 0.869 493 T HN 0.280 nan 8.240 nan 0.000 0.466 494 E N 0.349 120.529 120.200 -0.033 0.000 2.015 494 E HA -0.058 4.291 4.350 -0.003 0.000 0.191 494 E C 2.353 178.940 176.600 -0.021 0.000 0.991 494 E CA 0.785 57.170 56.400 -0.025 0.000 0.802 494 E CB -0.378 29.307 29.700 -0.026 0.000 0.759 494 E HN 0.162 nan 8.360 nan 0.000 0.447 495 V N 1.677 121.578 119.914 -0.022 0.000 2.469 495 V HA -0.281 3.837 4.120 -0.003 0.000 0.251 495 V C 1.693 177.779 176.094 -0.014 0.000 1.064 495 V CA 1.850 64.140 62.300 -0.017 0.000 1.066 495 V CB -0.250 31.563 31.823 -0.017 0.000 0.667 495 V HN 0.188 nan 8.190 nan 0.000 0.461 496 K N 0.099 120.489 120.400 -0.015 0.000 2.365 496 K HA -0.087 4.231 4.320 -0.003 0.000 0.199 496 K C 1.284 177.878 176.600 -0.010 0.000 1.045 496 K CA 1.389 57.669 56.287 -0.012 0.000 0.962 496 K CB 0.008 32.501 32.500 -0.013 0.000 0.759 496 K HN 0.846 nan 8.250 nan 0.000 0.469 497 E N -0.356 119.838 120.200 -0.011 0.000 2.846 497 E HA 0.067 4.415 4.350 -0.003 0.000 0.211 497 E C -0.033 176.562 176.600 -0.009 0.000 0.975 497 E CA -0.305 56.089 56.400 -0.009 0.000 1.211 497 E CB 0.415 30.109 29.700 -0.010 0.000 1.052 497 E HN 0.052 nan 8.360 nan 0.000 0.487 498 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 498 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 498 Q CA 0.000 55.797 55.803 -0.009 0.000 1.022 498 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 498 Q HN 0.000 nan 8.270 nan 0.000 0.481