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 1una_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATLHSFVLVD NGGTGNVTVV PVSNANGVAE WLSNNSRSQA YRVTASYRAS DATA SEQUENCE GADKRKYTIK LEVPKIVXXX XXXXELPVSA WKAYASIDLT IPIFAATDDV DATA SEQUENCE TVISKSLTGL FKVGNPIAEA ISSQSGFYA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.722 177.584 0.230 0.000 1.274 2 A CA 0.000 52.101 52.037 0.106 0.000 0.836 2 A CB 0.000 19.063 19.000 0.105 0.000 0.831 3 T N 0.784 115.468 114.554 0.217 0.000 2.978 3 T HA 0.116 4.466 4.350 0.000 0.000 0.262 3 T C 0.920 175.842 174.700 0.370 0.000 1.063 3 T CA 0.614 62.871 62.100 0.261 0.000 1.140 3 T CB -0.045 68.924 68.868 0.167 0.000 0.886 3 T HN 0.551 nan 8.240 nan 0.000 0.470 4 L N 3.655 125.063 121.223 0.308 0.000 2.399 4 L HA 0.331 4.671 4.340 0.000 0.000 0.257 4 L C -0.641 176.433 176.870 0.341 0.000 1.236 4 L CA -0.002 55.001 54.840 0.272 0.000 1.144 4 L CB -1.075 41.006 42.059 0.035 0.000 1.379 4 L HN 0.605 nan 8.230 nan 0.000 0.414 5 H N -0.451 118.875 119.070 0.426 0.000 2.806 5 H HA 0.457 5.013 4.556 0.000 0.000 0.367 5 H C -0.404 175.233 175.328 0.515 0.000 1.136 5 H CA -0.853 55.397 56.048 0.337 0.000 1.178 5 H CB 0.891 30.772 29.762 0.198 0.000 1.718 5 H HN 0.308 nan 8.280 nan 0.000 0.540 6 S N 2.904 118.859 115.700 0.424 0.000 2.552 6 S HA 0.298 4.768 4.470 0.000 0.000 0.289 6 S C -0.281 174.467 174.600 0.247 0.000 1.304 6 S CA -0.175 58.226 58.200 0.334 0.000 1.063 6 S CB -0.556 62.771 63.200 0.212 0.000 0.848 6 S HN 0.640 nan 8.310 nan 0.000 0.499 7 F N -1.004 118.897 119.950 -0.082 0.000 2.664 7 F HA 0.767 5.294 4.527 0.000 0.000 0.317 7 F C -1.283 174.437 175.800 -0.134 0.000 1.108 7 F CA -1.764 56.136 58.000 -0.167 0.000 0.957 7 F CB 0.804 39.594 39.000 -0.350 0.000 1.365 7 F HN 0.294 nan 8.300 nan 0.000 0.475 8 V N 3.349 123.237 119.914 -0.043 0.000 2.348 8 V HA 0.185 4.305 4.120 0.000 0.000 0.270 8 V C 0.499 176.508 176.094 -0.143 0.000 1.037 8 V CA -0.182 62.027 62.300 -0.150 0.000 0.872 8 V CB 0.837 32.624 31.823 -0.061 0.000 1.002 8 V HN 0.924 nan 8.190 nan 0.000 0.464 9 L N 6.648 127.651 121.223 -0.366 0.000 2.202 9 L HA 0.262 4.602 4.340 0.000 0.000 0.205 9 L C 0.612 177.386 176.870 -0.161 0.000 1.083 9 L CA 1.492 56.182 54.840 -0.249 0.000 0.790 9 L CB 0.604 42.413 42.059 -0.418 0.000 0.942 9 L HN 0.448 nan 8.230 nan 0.000 0.452 10 V N 0.803 120.570 119.914 -0.245 0.000 2.378 10 V HA 0.358 4.478 4.120 0.000 0.000 0.288 10 V C -1.214 174.796 176.094 -0.140 0.000 1.016 10 V CA -0.733 61.454 62.300 -0.189 0.000 0.840 10 V CB 1.117 32.773 31.823 -0.277 0.000 0.994 10 V HN 0.108 nan 8.190 nan 0.000 0.431 11 D N 3.535 123.888 120.400 -0.079 0.000 2.441 11 D HA 0.350 4.990 4.640 0.000 0.000 0.231 11 D C 0.462 176.738 176.300 -0.040 0.000 1.073 11 D CA -0.227 53.740 54.000 -0.054 0.000 0.850 11 D CB 0.910 41.691 40.800 -0.032 0.000 1.062 11 D HN 0.406 nan 8.370 nan 0.000 0.524 12 N N 2.814 121.488 118.700 -0.043 0.000 2.238 12 N HA 0.204 4.944 4.740 0.000 0.000 0.222 12 N C 0.394 175.890 175.510 -0.023 0.000 1.133 12 N CA 0.139 53.171 53.050 -0.031 0.000 0.854 12 N CB 1.095 39.561 38.487 -0.035 0.000 1.041 12 N HN 0.674 nan 8.380 nan 0.000 0.510 13 G N 0.588 109.375 108.800 -0.021 0.000 2.368 13 G HA2 -0.130 3.830 3.960 0.000 0.000 0.290 13 G HA3 -0.130 3.830 3.960 0.000 0.000 0.290 13 G C 0.993 175.884 174.900 -0.016 0.000 1.098 13 G CA 0.549 45.639 45.100 -0.016 0.000 1.073 13 G HN 0.646 nan 8.290 nan 0.000 0.511 14 G N -0.939 107.849 108.800 -0.019 0.000 3.909 14 G HA2 -0.152 3.808 3.960 0.000 0.000 0.218 14 G HA3 -0.152 3.808 3.960 0.000 0.000 0.218 14 G C 0.691 175.577 174.900 -0.022 0.000 1.404 14 G CA 0.678 45.767 45.100 -0.018 0.000 0.905 14 G HN 1.807 nan 8.290 nan 0.000 0.589 15 T N 2.066 116.608 114.554 -0.020 0.000 2.782 15 T HA 0.541 4.891 4.350 0.000 0.000 0.298 15 T C 1.042 175.727 174.700 -0.026 0.000 0.944 15 T CA 1.353 63.440 62.100 -0.021 0.000 1.001 15 T CB 0.510 69.369 68.868 -0.016 0.000 0.932 15 T HN 2.170 nan 8.240 nan 0.000 0.524 16 G N 3.471 112.252 108.800 -0.032 0.000 2.145 16 G HA2 -0.198 3.762 3.960 0.000 0.000 0.176 16 G HA3 -0.198 3.762 3.960 0.000 0.000 0.176 16 G C -0.067 174.796 174.900 -0.063 0.000 1.013 16 G CA -0.960 44.117 45.100 -0.038 0.000 0.689 16 G HN 0.587 nan 8.290 nan 0.000 0.506 17 N N -0.550 118.108 118.700 -0.071 0.000 2.444 17 N HA 0.511 5.251 4.740 0.000 0.000 0.255 17 N C 0.223 175.641 175.510 -0.154 0.000 1.255 17 N CA 0.018 53.006 53.050 -0.104 0.000 0.933 17 N CB 1.488 39.926 38.487 -0.080 0.000 1.143 17 N HN 0.248 nan 8.380 nan 0.000 0.453 18 V N 0.840 120.610 119.914 -0.240 0.000 2.376 18 V HA 0.308 4.428 4.120 0.000 0.000 0.287 18 V C 0.117 176.013 176.094 -0.330 0.000 1.015 18 V CA -0.738 61.353 62.300 -0.348 0.000 0.834 18 V CB 1.219 32.621 31.823 -0.703 0.000 1.001 18 V HN 0.550 nan 8.190 nan 0.000 0.428 19 T N 4.191 118.603 114.554 -0.237 0.000 2.845 19 T HA 0.536 4.886 4.350 0.000 0.000 0.288 19 T C -0.420 174.142 174.700 -0.229 0.000 0.980 19 T CA -0.146 61.823 62.100 -0.218 0.000 1.071 19 T CB 1.828 70.632 68.868 -0.107 0.000 0.941 19 T HN 0.430 nan 8.240 nan 0.000 0.487 20 V N 4.522 124.245 119.914 -0.320 0.000 2.540 20 V HA 0.714 4.834 4.120 0.000 0.000 0.302 20 V C -0.609 175.496 176.094 0.019 0.000 1.035 20 V CA -0.562 61.607 62.300 -0.217 0.000 0.873 20 V CB 1.835 33.373 31.823 -0.475 0.000 0.992 20 V HN 0.657 nan 8.190 nan 0.000 0.428 21 V N 8.902 128.902 119.914 0.144 0.000 2.555 21 V HA 0.735 4.855 4.120 0.000 0.000 0.302 21 V C -2.372 173.796 176.094 0.123 0.000 1.038 21 V CA -2.376 60.036 62.300 0.187 0.000 0.887 21 V CB 2.703 34.575 31.823 0.081 0.000 0.991 21 V HN 0.872 nan 8.190 nan 0.000 0.434 22 P HA 0.121 nan 4.420 nan 0.000 0.271 22 P C 0.169 177.352 177.300 -0.195 0.000 1.226 22 P CA 0.356 63.203 63.100 -0.422 0.000 0.765 22 P CB 1.417 32.839 31.700 -0.464 0.000 0.835 23 V N 1.667 121.462 119.914 -0.198 0.000 3.570 23 V HA 0.146 4.266 4.120 0.000 0.000 0.257 23 V C 1.043 177.075 176.094 -0.103 0.000 1.272 23 V CA 0.878 63.118 62.300 -0.099 0.000 1.079 23 V CB 0.510 32.306 31.823 -0.046 0.000 0.829 23 V HN 0.715 nan 8.190 nan 0.000 0.454 24 S N -0.545 115.062 115.700 -0.155 0.000 2.611 24 S HA 0.464 4.934 4.470 0.000 0.000 0.268 24 S C -0.932 173.573 174.600 -0.160 0.000 1.156 24 S CA -0.348 57.781 58.200 -0.119 0.000 0.817 24 S CB 1.738 64.896 63.200 -0.071 0.000 1.122 24 S HN 0.300 nan 8.310 nan 0.000 0.466 25 N N 0.329 118.968 118.700 -0.103 0.000 2.423 25 N HA 0.259 4.999 4.740 0.000 0.000 0.262 25 N C -0.390 175.096 175.510 -0.041 0.000 1.467 25 N CA 0.107 53.106 53.050 -0.086 0.000 0.847 25 N CB 0.433 38.867 38.487 -0.088 0.000 1.394 25 N HN 0.808 nan 8.380 nan 0.000 0.495 26 A N 1.501 124.301 122.820 -0.034 0.000 2.705 26 A HA -0.129 4.191 4.320 0.000 0.000 0.295 26 A C 0.636 178.215 177.584 -0.008 0.000 1.518 26 A CA 0.542 52.568 52.037 -0.017 0.000 1.127 26 A CB -0.979 18.014 19.000 -0.013 0.000 0.894 26 A HN 0.665 nan 8.150 nan 0.000 0.558 27 N N -0.494 118.202 118.700 -0.007 0.000 2.644 27 N HA -0.257 4.483 4.740 0.000 0.000 0.248 27 N C 0.871 176.383 175.510 0.005 0.000 1.150 27 N CA 2.524 55.573 53.050 -0.002 0.000 0.727 27 N CB -1.144 37.341 38.487 -0.003 0.000 1.091 27 N HN 1.225 nan 8.380 nan 0.000 0.556 28 G N -2.323 106.483 108.800 0.010 0.000 3.858 28 G HA2 0.172 4.132 3.960 0.000 0.000 0.114 28 G HA3 0.172 4.132 3.960 0.000 0.000 0.114 28 G C -0.394 174.531 174.900 0.041 0.000 1.120 28 G CA -0.038 45.077 45.100 0.026 0.000 1.226 28 G HN 0.738 nan 8.290 nan 0.000 0.471 29 V N 1.291 121.228 119.914 0.038 0.000 2.763 29 V HA 0.643 4.763 4.120 0.000 0.000 0.306 29 V C 0.569 176.668 176.094 0.009 0.000 1.059 29 V CA -0.216 62.115 62.300 0.053 0.000 1.138 29 V CB 0.609 32.464 31.823 0.053 0.000 0.940 29 V HN 1.453 nan 8.190 nan 0.000 0.489 30 A N 3.650 126.484 122.820 0.022 0.000 2.282 30 A HA 0.795 5.115 4.320 0.000 0.000 0.319 30 A C 0.038 177.538 177.584 -0.139 0.000 1.121 30 A CA -0.596 51.344 52.037 -0.162 0.000 0.836 30 A CB 1.086 19.988 19.000 -0.164 0.000 1.146 30 A HN 1.111 nan 8.150 nan 0.000 0.494 31 E N 1.036 121.006 120.200 -0.384 0.000 2.349 31 E HA 0.317 4.667 4.350 0.000 0.000 0.290 31 E C -1.940 174.540 176.600 -0.200 0.000 0.901 31 E CA -0.342 55.992 56.400 -0.110 0.000 0.800 31 E CB 0.994 30.676 29.700 -0.031 0.000 1.303 31 E HN 0.726 nan 8.360 nan 0.000 0.397 32 W N 5.703 127.050 121.300 0.078 0.000 2.573 32 W HA 0.579 5.239 4.660 -0.000 0.000 0.326 32 W C -0.569 175.959 176.519 0.016 0.000 1.049 32 W CA -0.761 56.611 57.345 0.044 0.000 1.220 32 W CB 1.614 31.105 29.460 0.051 0.000 1.373 32 W HN 0.366 nan 8.180 nan 0.000 0.507 33 L N 2.077 123.416 121.223 0.193 0.000 2.393 33 L HA 0.336 4.676 4.340 0.000 0.000 0.260 33 L C 0.397 177.316 176.870 0.081 0.000 1.002 33 L CA -0.633 54.280 54.840 0.122 0.000 0.818 33 L CB 2.538 44.648 42.059 0.084 0.000 1.369 33 L HN 0.371 nan 8.230 nan 0.000 0.412 34 S N -0.079 115.672 115.700 0.085 0.000 2.610 34 S HA 0.240 4.710 4.470 0.000 0.000 0.273 34 S C -0.047 174.587 174.600 0.056 0.000 1.274 34 S CA -0.674 57.563 58.200 0.061 0.000 1.023 34 S CB 1.201 64.479 63.200 0.130 0.000 0.962 34 S HN 0.606 nan 8.310 nan 0.000 0.523 35 N N 2.349 121.070 118.700 0.034 0.000 2.819 35 N HA 0.202 4.942 4.740 0.000 0.000 0.284 35 N C -1.206 174.325 175.510 0.035 0.000 1.196 35 N CA 0.024 53.091 53.050 0.029 0.000 1.114 35 N CB -1.377 37.120 38.487 0.017 0.000 1.437 35 N HN 0.720 nan 8.380 nan 0.000 0.518 36 N N -0.939 117.787 118.700 0.042 0.000 2.732 36 N HA 0.296 5.036 4.740 0.000 0.000 0.259 36 N C -1.299 174.230 175.510 0.031 0.000 1.402 36 N CA -0.867 52.206 53.050 0.039 0.000 0.829 36 N CB 1.054 39.573 38.487 0.054 0.000 1.495 36 N HN 0.191 nan 8.380 nan 0.000 0.511 37 S N -0.039 115.675 115.700 0.023 0.000 2.565 37 S HA 0.264 4.734 4.470 0.000 0.000 0.276 37 S C 1.198 175.810 174.600 0.021 0.000 1.326 37 S CA -0.667 57.544 58.200 0.020 0.000 1.045 37 S CB 1.774 64.983 63.200 0.015 0.000 0.918 37 S HN 0.726 nan 8.310 nan 0.000 0.505 38 R N 2.205 122.720 120.500 0.025 0.000 2.288 38 R HA -0.300 4.040 4.340 0.000 0.000 0.239 38 R C 2.439 178.754 176.300 0.025 0.000 1.109 38 R CA 2.611 58.729 56.100 0.029 0.000 0.896 38 R CB -1.369 28.949 30.300 0.030 0.000 0.967 38 R HN 0.857 nan 8.270 nan 0.000 0.420 39 S N -1.057 114.655 115.700 0.020 0.000 2.389 39 S HA -0.272 4.198 4.470 0.000 0.000 0.231 39 S C 1.868 176.463 174.600 -0.008 0.000 1.052 39 S CA 2.053 60.261 58.200 0.014 0.000 1.053 39 S CB -0.210 62.998 63.200 0.013 0.000 0.886 39 S HN 0.631 nan 8.310 nan 0.000 0.456 40 Q N -0.399 119.392 119.800 -0.014 0.000 2.319 40 Q HA 0.449 4.789 4.340 0.000 0.000 0.209 40 Q C 0.389 176.357 176.000 -0.053 0.000 0.884 40 Q CA 0.146 55.924 55.803 -0.042 0.000 0.938 40 Q CB 0.469 29.195 28.738 -0.020 0.000 1.098 40 Q HN 0.680 nan 8.270 nan 0.000 0.517 41 A N 0.230 123.043 122.820 -0.012 0.000 2.351 41 A HA 0.310 4.630 4.320 0.000 0.000 0.257 41 A C -1.122 176.464 177.584 0.004 0.000 1.087 41 A CA -0.221 51.840 52.037 0.040 0.000 0.798 41 A CB 0.145 19.185 19.000 0.066 0.000 1.033 41 A HN 0.246 nan 8.150 nan 0.000 0.488 42 Y N 1.069 121.364 120.300 -0.010 0.000 2.316 42 Y HA 0.474 5.024 4.550 0.000 0.000 0.331 42 Y C 0.948 176.855 175.900 0.012 0.000 1.083 42 Y CA 0.299 58.389 58.100 -0.017 0.000 1.206 42 Y CB 0.803 39.232 38.460 -0.051 0.000 1.195 42 Y HN 0.618 nan 8.280 nan 0.000 0.497 43 R N 2.210 122.811 120.500 0.169 0.000 2.686 43 R HA 0.810 5.150 4.340 0.000 0.000 0.286 43 R C -2.032 174.379 176.300 0.185 0.000 0.969 43 R CA -0.775 55.423 56.100 0.164 0.000 0.898 43 R CB 2.022 32.405 30.300 0.138 0.000 1.183 43 R HN 0.556 nan 8.270 nan 0.000 0.456 44 V N 1.695 121.756 119.914 0.245 0.000 2.841 44 V HA 0.546 4.666 4.120 0.000 0.000 0.310 44 V C -0.398 175.935 176.094 0.399 0.000 1.090 44 V CA -0.718 61.766 62.300 0.307 0.000 0.930 44 V CB 2.369 34.381 31.823 0.314 0.000 1.014 44 V HN 0.811 nan 8.190 nan 0.000 0.425 45 T N 2.188 116.945 114.554 0.339 0.000 2.883 45 T HA 0.881 5.231 4.350 0.000 0.000 0.301 45 T C -1.010 173.878 174.700 0.313 0.000 1.158 45 T CA -0.265 62.017 62.100 0.303 0.000 1.007 45 T CB 1.996 70.976 68.868 0.187 0.000 1.186 45 T HN 1.280 nan 8.240 nan 0.000 0.499 46 A N 1.652 124.651 122.820 0.298 0.000 2.518 46 A HA 0.687 5.007 4.320 0.000 0.000 0.295 46 A C -0.590 177.140 177.584 0.244 0.000 1.052 46 A CA -0.685 51.528 52.037 0.294 0.000 0.824 46 A CB 1.212 20.449 19.000 0.394 0.000 1.325 46 A HN 0.624 nan 8.150 nan 0.000 0.394 47 S N 0.515 116.349 115.700 0.224 0.000 2.718 47 S HA 0.862 5.332 4.470 0.000 0.000 0.300 47 S C -1.272 173.475 174.600 0.245 0.000 1.117 47 S CA -0.359 57.951 58.200 0.182 0.000 1.002 47 S CB 1.283 64.554 63.200 0.118 0.000 1.092 47 S HN 1.016 nan 8.310 nan 0.000 0.542 48 Y N 1.343 121.624 120.300 -0.033 0.000 2.287 48 Y HA 0.534 5.084 4.550 0.000 0.000 0.321 48 Y C -0.679 175.135 175.900 -0.145 0.000 1.173 48 Y CA -0.635 57.347 58.100 -0.197 0.000 1.124 48 Y CB 0.874 39.194 38.460 -0.234 0.000 1.201 48 Y HN 0.796 nan 8.280 nan 0.000 0.421 49 R N 3.770 124.041 120.500 -0.382 0.000 2.855 49 R HA 0.978 5.318 4.340 0.000 0.000 0.266 49 R C -1.576 174.491 176.300 -0.388 0.000 1.034 49 R CA -0.617 55.283 56.100 -0.334 0.000 0.944 49 R CB 1.672 31.884 30.300 -0.146 0.000 1.219 49 R HN 0.681 nan 8.270 nan 0.000 0.474 50 A N 1.019 123.674 122.820 -0.275 0.000 2.290 50 A HA 0.468 4.788 4.320 0.000 0.000 0.310 50 A C -0.780 176.729 177.584 -0.124 0.000 1.202 50 A CA -0.375 51.535 52.037 -0.213 0.000 0.837 50 A CB 1.246 20.141 19.000 -0.176 0.000 1.139 50 A HN 0.489 nan 8.150 nan 0.000 0.509 51 S N 2.279 117.923 115.700 -0.093 0.000 2.532 51 S HA 0.565 5.035 4.470 0.000 0.000 0.318 51 S C 0.754 175.331 174.600 -0.038 0.000 1.083 51 S CA 0.629 58.800 58.200 -0.049 0.000 1.131 51 S CB -0.561 62.625 63.200 -0.023 0.000 0.973 51 S HN 2.452 nan 8.310 nan 0.000 0.468 52 G N 3.847 112.626 108.800 -0.036 0.000 2.575 52 G HA2 -0.197 3.763 3.960 0.000 0.000 0.267 52 G HA3 -0.197 3.763 3.960 0.000 0.000 0.267 52 G C 1.004 175.885 174.900 -0.033 0.000 1.264 52 G CA -0.023 45.061 45.100 -0.028 0.000 0.935 52 G HN 1.379 nan 8.290 nan 0.000 0.568 53 A N -0.749 122.057 122.820 -0.023 0.000 1.898 53 A HA 0.197 4.517 4.320 0.000 0.000 0.216 53 A C 1.766 179.337 177.584 -0.022 0.000 1.181 53 A CA 2.502 54.526 52.037 -0.023 0.000 0.620 53 A CB -0.246 18.746 19.000 -0.014 0.000 0.819 53 A HN 1.444 nan 8.150 nan 0.000 0.442 54 D N -1.213 119.179 120.400 -0.014 0.000 2.599 54 D HA 0.161 4.801 4.640 0.000 0.000 0.249 54 D C -0.070 176.230 176.300 0.001 0.000 1.313 54 D CA -0.158 53.838 54.000 -0.007 0.000 0.815 54 D CB -0.250 40.553 40.800 0.005 0.000 1.077 54 D HN 0.618 nan 8.370 nan 0.000 0.492 55 K N -0.528 119.867 120.400 -0.009 0.000 2.509 55 K HA 0.713 5.033 4.320 0.000 0.000 0.266 55 K C -0.795 175.786 176.600 -0.033 0.000 0.987 55 K CA -0.979 55.312 56.287 0.007 0.000 0.868 55 K CB 2.247 34.768 32.500 0.035 0.000 1.421 55 K HN -0.219 nan 8.250 nan 0.000 0.444 56 R N 0.734 121.226 120.500 -0.013 0.000 2.686 56 R HA 0.390 4.730 4.340 0.000 0.000 0.286 56 R C -1.238 175.058 176.300 -0.007 0.000 0.969 56 R CA -1.101 54.940 56.100 -0.098 0.000 0.898 56 R CB 2.472 32.662 30.300 -0.184 0.000 1.183 56 R HN 0.595 nan 8.270 nan 0.000 0.456 57 K N 1.907 122.259 120.400 -0.079 0.000 2.259 57 K HA 0.379 4.699 4.320 0.000 0.000 0.252 57 K C -1.536 175.089 176.600 0.043 0.000 0.936 57 K CA -0.559 55.751 56.287 0.038 0.000 0.810 57 K CB 1.158 33.679 32.500 0.036 0.000 1.143 57 K HN 0.429 nan 8.250 nan 0.000 0.427 58 Y N 0.892 121.313 120.300 0.201 0.000 2.377 58 Y HA 0.323 4.873 4.550 0.000 0.000 0.339 58 Y C -0.356 175.623 175.900 0.132 0.000 1.011 58 Y CA -0.477 57.746 58.100 0.205 0.000 1.093 58 Y CB 2.524 41.079 38.460 0.159 0.000 1.201 58 Y HN 0.444 nan 8.280 nan 0.000 0.455 59 T N 5.336 120.064 114.554 0.291 0.000 2.934 59 T HA 0.540 4.890 4.350 0.000 0.000 0.328 59 T C -0.709 174.104 174.700 0.187 0.000 1.068 59 T CA -0.395 61.819 62.100 0.191 0.000 1.018 59 T CB -0.170 68.778 68.868 0.134 0.000 1.009 59 T HN 0.261 nan 8.240 nan 0.000 0.471 60 I N 2.840 123.506 120.570 0.160 0.000 2.441 60 I HA 0.494 4.664 4.170 0.000 0.000 0.295 60 I C 0.086 176.272 176.117 0.114 0.000 0.994 60 I CA -0.597 60.786 61.300 0.138 0.000 1.144 60 I CB 1.673 39.730 38.000 0.095 0.000 1.314 60 I HN 0.266 nan 8.210 nan 0.000 0.445 61 K N 5.862 126.337 120.400 0.126 0.000 2.375 61 K HA 0.827 5.147 4.320 0.000 0.000 0.249 61 K C -1.583 175.098 176.600 0.135 0.000 0.942 61 K CA -0.985 55.375 56.287 0.122 0.000 0.806 61 K CB 3.023 35.594 32.500 0.119 0.000 1.227 61 K HN 0.368 nan 8.250 nan 0.000 0.430 62 L N 0.604 121.908 121.223 0.135 0.000 2.445 62 L HA 0.391 4.731 4.340 0.000 0.000 0.262 62 L C -1.703 175.248 176.870 0.135 0.000 0.974 62 L CA -0.132 54.783 54.840 0.124 0.000 0.822 62 L CB 2.313 44.414 42.059 0.070 0.000 1.339 62 L HN 0.630 nan 8.230 nan 0.000 0.409 63 E N 4.172 124.433 120.200 0.101 0.000 2.185 63 E HA 0.518 4.868 4.350 0.000 0.000 0.261 63 E C -1.388 175.161 176.600 -0.085 0.000 0.879 63 E CA -0.764 55.628 56.400 -0.014 0.000 0.756 63 E CB 2.362 32.101 29.700 0.065 0.000 1.152 63 E HN 0.386 nan 8.360 nan 0.000 0.416 64 V N 4.712 124.524 119.914 -0.170 0.000 2.275 64 V HA 0.270 4.390 4.120 0.000 0.000 0.272 64 V C -2.066 173.855 176.094 -0.288 0.000 1.028 64 V CA -1.958 60.213 62.300 -0.215 0.000 0.810 64 V CB 0.523 32.320 31.823 -0.043 0.000 1.043 64 V HN 0.553 nan 8.190 nan 0.000 0.453 65 P HA 0.243 nan 4.420 nan 0.000 0.271 65 P C -0.774 176.325 177.300 -0.335 0.000 1.216 65 P CA -0.376 62.519 63.100 -0.343 0.000 0.776 65 P CB 1.298 32.763 31.700 -0.393 0.000 0.881 66 K N 2.945 123.217 120.400 -0.214 0.000 2.483 66 K HA 0.239 4.559 4.320 0.000 0.000 0.256 66 K C 1.386 177.762 176.600 -0.374 0.000 0.961 66 K CA -0.664 55.382 56.287 -0.402 0.000 0.873 66 K CB 0.217 32.182 32.500 -0.891 0.000 1.107 66 K HN 0.253 nan 8.250 nan 0.000 0.432 67 I N 2.375 122.779 120.570 -0.276 0.000 2.689 67 I HA -0.232 3.938 4.170 0.000 0.000 0.267 67 I C 0.784 176.769 176.117 -0.219 0.000 1.200 67 I CA 0.810 61.992 61.300 -0.196 0.000 1.442 67 I CB -1.388 36.528 38.000 -0.140 0.000 1.117 67 I HN 0.185 nan 8.210 nan 0.000 0.464 77 L N 0.222 121.467 121.223 0.036 0.000 2.435 77 L HA 0.637 4.977 4.340 0.000 0.000 0.253 77 L C -2.107 174.785 176.870 0.037 0.000 1.087 77 L CA -1.454 53.411 54.840 0.043 0.000 0.950 77 L CB 0.959 43.054 42.059 0.059 0.000 1.304 77 L HN -0.007 nan 8.230 nan 0.000 0.453 78 P HA 0.007 nan 4.420 nan 0.000 0.213 78 P C 1.370 178.686 177.300 0.025 0.000 1.156 78 P CA 0.405 63.519 63.100 0.023 0.000 0.884 78 P CB 0.821 32.533 31.700 0.019 0.000 0.774 79 V N -1.140 118.791 119.914 0.028 0.000 3.431 79 V HA 0.206 4.326 4.120 0.000 0.000 0.253 79 V C 0.512 176.633 176.094 0.044 0.000 1.184 79 V CA 0.451 62.770 62.300 0.032 0.000 1.104 79 V CB -0.208 31.631 31.823 0.027 0.000 0.799 79 V HN -0.020 nan 8.190 nan 0.000 0.462 80 S N 1.039 116.766 115.700 0.044 0.000 2.586 80 S HA 0.838 5.308 4.470 0.000 0.000 0.274 80 S C -0.121 174.517 174.600 0.063 0.000 1.281 80 S CA 0.251 58.485 58.200 0.056 0.000 1.035 80 S CB 1.551 64.777 63.200 0.044 0.000 0.962 80 S HN 0.809 nan 8.310 nan 0.000 0.512 81 A N 1.066 123.933 122.820 0.078 0.000 2.586 81 A HA 0.513 4.833 4.320 0.000 0.000 0.291 81 A C -2.029 175.613 177.584 0.097 0.000 1.062 81 A CA -0.888 51.200 52.037 0.085 0.000 0.666 81 A CB 0.399 19.436 19.000 0.061 0.000 1.281 81 A HN 0.897 nan 8.150 nan 0.000 0.421 82 W N 2.363 123.622 121.300 -0.069 0.000 2.429 82 W HA 0.377 5.037 4.660 0.000 0.000 0.431 82 W C -0.160 176.253 176.519 -0.176 0.000 1.038 82 W CA 0.397 57.685 57.345 -0.094 0.000 1.635 82 W CB 0.327 29.741 29.460 -0.077 0.000 1.721 82 W HN 0.375 nan 8.180 nan 0.000 0.366 83 K N 4.076 124.465 120.400 -0.019 0.000 2.324 83 K HA 0.605 4.925 4.320 0.000 0.000 0.253 83 K C -0.644 175.653 176.600 -0.505 0.000 0.932 83 K CA -0.792 55.299 56.287 -0.327 0.000 0.799 83 K CB 1.918 34.014 32.500 -0.674 0.000 1.154 83 K HN 0.285 nan 8.250 nan 0.000 0.425 84 A N 3.101 125.699 122.820 -0.370 0.000 2.276 84 A HA 0.587 4.907 4.320 0.000 0.000 0.316 84 A C -1.346 176.023 177.584 -0.357 0.000 1.229 84 A CA -0.480 51.411 52.037 -0.242 0.000 0.851 84 A CB 0.177 19.173 19.000 -0.007 0.000 1.165 84 A HN 0.577 nan 8.150 nan 0.000 0.513 85 Y N 1.157 121.452 120.300 -0.009 0.000 2.328 85 Y HA 0.584 5.134 4.550 0.000 0.000 0.336 85 Y C 0.530 176.432 175.900 0.003 0.000 0.960 85 Y CA -0.379 57.721 58.100 -0.000 0.000 1.134 85 Y CB 1.886 40.342 38.460 -0.006 0.000 1.166 85 Y HN 0.856 nan 8.280 nan 0.000 0.464 86 A N 1.941 124.856 122.820 0.159 0.000 2.356 86 A HA 0.853 5.173 4.320 0.000 0.000 0.323 86 A C -0.633 177.008 177.584 0.096 0.000 1.119 86 A CA -0.716 51.372 52.037 0.085 0.000 0.790 86 A CB 1.617 20.619 19.000 0.003 0.000 1.273 86 A HN 0.528 nan 8.150 nan 0.000 0.452 87 S N 0.579 116.326 115.700 0.079 0.000 2.706 87 S HA 0.557 5.027 4.470 0.000 0.000 0.270 87 S C -1.462 173.186 174.600 0.079 0.000 1.163 87 S CA -0.382 57.865 58.200 0.079 0.000 1.042 87 S CB 0.015 63.257 63.200 0.071 0.000 1.079 87 S HN 0.524 nan 8.310 nan 0.000 0.474 88 I N 3.903 124.522 120.570 0.083 0.000 2.441 88 I HA 0.516 4.686 4.170 0.000 0.000 0.295 88 I C -0.862 175.321 176.117 0.109 0.000 0.994 88 I CA -0.379 60.976 61.300 0.092 0.000 1.144 88 I CB 1.853 39.900 38.000 0.079 0.000 1.314 88 I HN 0.415 nan 8.210 nan 0.000 0.445 89 D N 6.644 127.110 120.400 0.110 0.000 2.549 89 D HA 0.427 5.067 4.640 0.000 0.000 0.251 89 D C -1.029 175.351 176.300 0.134 0.000 1.153 89 D CA -0.259 53.815 54.000 0.123 0.000 0.861 89 D CB 2.499 43.357 40.800 0.096 0.000 1.207 89 D HN 0.233 nan 8.370 nan 0.000 0.543 90 L N 1.900 123.236 121.223 0.187 0.000 2.353 90 L HA 0.374 4.714 4.340 0.000 0.000 0.270 90 L C -0.753 176.260 176.870 0.239 0.000 1.003 90 L CA -0.076 54.882 54.840 0.197 0.000 0.862 90 L CB 1.442 43.611 42.059 0.184 0.000 1.221 90 L HN 0.140 nan 8.230 nan 0.000 0.430 91 T N 6.569 121.220 114.554 0.162 0.000 2.743 91 T HA 0.635 4.985 4.350 0.000 0.000 0.293 91 T C -0.103 174.689 174.700 0.153 0.000 0.945 91 T CA 0.109 62.294 62.100 0.141 0.000 1.030 91 T CB 0.217 69.138 68.868 0.089 0.000 0.912 91 T HN 0.448 nan 8.240 nan 0.000 0.483 92 I N 5.307 125.991 120.570 0.189 0.000 2.569 92 I HA 0.404 4.574 4.170 0.000 0.000 0.290 92 I C -2.448 173.786 176.117 0.194 0.000 1.088 92 I CA -2.837 58.592 61.300 0.215 0.000 1.047 92 I CB 2.715 40.906 38.000 0.319 0.000 1.237 92 I HN 0.352 nan 8.210 nan 0.000 0.421 93 P HA 0.306 nan 4.420 nan 0.000 0.277 93 P C -0.373 177.028 177.300 0.169 0.000 1.271 93 P CA -0.321 62.860 63.100 0.136 0.000 0.795 93 P CB 0.869 32.636 31.700 0.112 0.000 1.101 94 I N 0.635 121.248 120.570 0.072 0.000 2.556 94 I HA 0.094 4.264 4.170 0.000 0.000 0.284 94 I C 0.398 176.562 176.117 0.078 0.000 1.114 94 I CA 0.131 61.418 61.300 -0.020 0.000 1.418 94 I CB -0.444 37.527 38.000 -0.048 0.000 1.394 94 I HN 0.255 nan 8.210 nan 0.000 0.552 95 F N 4.751 124.728 119.950 0.045 0.000 2.593 95 F HA 0.870 5.397 4.527 0.000 0.000 0.320 95 F C 0.059 175.880 175.800 0.034 0.000 1.060 95 F CA -1.322 56.700 58.000 0.038 0.000 0.940 95 F CB 0.673 39.697 39.000 0.041 0.000 1.268 95 F HN 0.413 nan 8.300 nan 0.000 0.475 96 A N 1.153 124.120 122.820 0.245 0.000 2.406 96 A HA 0.542 4.862 4.320 0.000 0.000 0.243 96 A C 1.355 179.056 177.584 0.195 0.000 1.082 96 A CA 0.035 52.157 52.037 0.142 0.000 0.786 96 A CB -0.110 18.959 19.000 0.114 0.000 1.029 96 A HN 1.474 nan 8.150 nan 0.000 0.495 97 A N 0.839 123.720 122.820 0.100 0.000 1.908 97 A HA -0.127 4.193 4.320 0.000 0.000 0.218 97 A C 2.235 179.897 177.584 0.131 0.000 1.181 97 A CA 2.676 54.773 52.037 0.100 0.000 0.627 97 A CB -1.470 17.561 19.000 0.051 0.000 0.818 97 A HN 1.531 nan 8.150 nan 0.000 0.445 98 T N -2.373 112.244 114.554 0.104 0.000 2.962 98 T HA -0.037 4.313 4.350 0.000 0.000 0.270 98 T C 0.483 175.233 174.700 0.083 0.000 1.088 98 T CA 0.712 62.860 62.100 0.080 0.000 1.127 98 T CB -0.521 68.380 68.868 0.055 0.000 0.883 98 T HN 0.280 nan 8.240 nan 0.000 0.493 99 D N 2.316 122.791 120.400 0.124 0.000 2.423 99 D HA 0.243 4.883 4.640 0.000 0.000 0.238 99 D C -0.488 175.807 176.300 -0.008 0.000 1.142 99 D CA 0.158 54.200 54.000 0.070 0.000 0.884 99 D CB 0.569 41.440 40.800 0.118 0.000 1.199 99 D HN 0.248 nan 8.370 nan 0.000 0.438 100 D N 1.515 121.868 120.400 -0.079 0.000 2.349 100 D HA 0.226 4.866 4.640 0.000 0.000 0.232 100 D C -0.356 175.815 176.300 -0.214 0.000 1.071 100 D CA -0.469 53.465 54.000 -0.111 0.000 0.832 100 D CB 1.195 41.956 40.800 -0.064 0.000 1.086 100 D HN -0.038 nan 8.370 nan 0.000 0.504 101 V N 3.383 123.118 119.914 -0.299 0.000 3.159 101 V HA -0.035 4.085 4.120 0.000 0.000 0.333 101 V C 1.943 177.907 176.094 -0.216 0.000 1.424 101 V CA 0.613 62.689 62.300 -0.374 0.000 1.125 101 V CB 0.449 31.750 31.823 -0.871 0.000 1.075 101 V HN 0.755 nan 8.190 nan 0.000 0.482 102 T N -2.784 111.683 114.554 -0.144 0.000 3.077 102 T HA -0.135 4.215 4.350 0.000 0.000 0.269 102 T C 1.786 176.435 174.700 -0.085 0.000 1.146 102 T CA 1.414 63.456 62.100 -0.096 0.000 1.091 102 T CB 0.002 68.828 68.868 -0.068 0.000 0.892 102 T HN 0.290 nan 8.240 nan 0.000 0.533 103 V N 0.707 120.566 119.914 -0.093 0.000 2.759 103 V HA 0.027 4.147 4.120 0.000 0.000 0.256 103 V C 2.174 178.227 176.094 -0.068 0.000 1.080 103 V CA 1.004 63.260 62.300 -0.075 0.000 1.101 103 V CB -0.585 31.192 31.823 -0.076 0.000 0.698 103 V HN 0.626 nan 8.190 nan 0.000 0.477 104 I N -0.352 120.171 120.570 -0.079 0.000 2.163 104 I HA -0.186 3.984 4.170 0.000 0.000 0.240 104 I C 2.658 178.741 176.117 -0.057 0.000 1.081 104 I CA 1.829 63.091 61.300 -0.063 0.000 1.353 104 I CB -0.551 37.411 38.000 -0.064 0.000 1.054 104 I HN 0.260 nan 8.210 nan 0.000 0.407 105 S N 0.619 116.278 115.700 -0.070 0.000 2.348 105 S HA -0.160 4.310 4.470 0.000 0.000 0.221 105 S C 1.976 176.551 174.600 -0.041 0.000 1.033 105 S CA 1.146 59.307 58.200 -0.065 0.000 1.010 105 S CB -0.201 62.950 63.200 -0.082 0.000 0.891 105 S HN 0.288 nan 8.310 nan 0.000 0.442 106 K N 1.135 121.508 120.400 -0.045 0.000 2.173 106 K HA -0.067 4.253 4.320 0.000 0.000 0.207 106 K C 2.334 178.914 176.600 -0.033 0.000 1.046 106 K CA 1.180 57.445 56.287 -0.036 0.000 0.929 106 K CB -0.442 32.034 32.500 -0.041 0.000 0.720 106 K HN 0.226 nan 8.250 nan 0.000 0.453 107 S N 1.089 116.766 115.700 -0.038 0.000 2.377 107 S HA 0.028 4.498 4.470 0.000 0.000 0.223 107 S C 2.028 176.603 174.600 -0.042 0.000 1.030 107 S CA 0.501 58.673 58.200 -0.046 0.000 0.970 107 S CB -0.031 63.141 63.200 -0.048 0.000 0.830 107 S HN 0.176 nan 8.310 nan 0.000 0.473 108 L N 0.644 121.864 121.223 -0.005 0.000 2.017 108 L HA -0.138 4.202 4.340 0.000 0.000 0.208 108 L C 2.778 179.729 176.870 0.136 0.000 1.073 108 L CA 1.302 56.184 54.840 0.071 0.000 0.745 108 L CB -0.755 41.342 42.059 0.065 0.000 0.894 108 L HN 0.303 nan 8.230 nan 0.000 0.432 109 T N -0.719 113.880 114.554 0.076 0.000 2.777 109 T HA -0.094 4.256 4.350 0.000 0.000 0.266 109 T C 1.750 176.480 174.700 0.050 0.000 1.040 109 T CA 1.246 63.399 62.100 0.089 0.000 1.141 109 T CB -0.303 68.587 68.868 0.036 0.000 0.868 109 T HN 0.553 nan 8.240 nan 0.000 0.444 110 G N 1.533 110.326 108.800 -0.011 0.000 2.491 110 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 110 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 110 G C 1.485 176.325 174.900 -0.100 0.000 1.180 110 G CA 1.103 46.174 45.100 -0.047 0.000 0.774 110 G HN 0.464 nan 8.290 nan 0.000 0.562 111 L N -0.533 120.564 121.223 -0.210 0.000 2.081 111 L HA 0.013 4.353 4.340 0.000 0.000 0.212 111 L C 1.761 178.283 176.870 -0.581 0.000 1.080 111 L CA 1.616 56.167 54.840 -0.483 0.000 0.754 111 L CB -0.306 41.315 42.059 -0.731 0.000 0.893 111 L HN 0.249 nan 8.230 nan 0.000 0.433 112 F N -1.310 118.647 119.950 0.012 0.000 2.654 112 F HA 0.272 4.799 4.527 0.000 0.000 0.303 112 F C 0.954 176.765 175.800 0.019 0.000 1.099 112 F CA -0.687 57.327 58.000 0.024 0.000 1.270 112 F CB -0.422 38.592 39.000 0.025 0.000 1.024 112 F HN -0.183 nan 8.300 nan 0.000 0.548 113 K N 2.143 122.610 120.400 0.111 0.000 2.412 113 K HA 0.165 4.485 4.320 0.000 0.000 0.281 113 K C -0.040 176.600 176.600 0.067 0.000 1.027 113 K CA 0.027 56.357 56.287 0.073 0.000 0.989 113 K CB 0.891 33.410 32.500 0.030 0.000 0.935 113 K HN -0.094 nan 8.250 nan 0.000 0.475 114 V N 3.562 123.514 119.914 0.063 0.000 2.599 114 V HA 0.120 4.240 4.120 0.000 0.000 0.300 114 V C 1.397 177.512 176.094 0.035 0.000 1.034 114 V CA 1.559 63.891 62.300 0.053 0.000 1.115 114 V CB 0.718 32.568 31.823 0.046 0.000 0.934 114 V HN 1.148 nan 8.190 nan 0.000 0.485 115 G N 3.906 112.726 108.800 0.034 0.000 2.179 115 G HA2 -0.190 3.770 3.960 0.000 0.000 0.220 115 G HA3 -0.190 3.770 3.960 0.000 0.000 0.220 115 G C -0.033 174.878 174.900 0.018 0.000 0.990 115 G CA -0.083 45.030 45.100 0.021 0.000 0.646 115 G HN 0.642 nan 8.290 nan 0.000 0.517 116 N N 0.408 119.124 118.700 0.026 0.000 2.466 116 N HA 0.592 5.332 4.740 0.000 0.000 0.294 116 N C -1.172 174.362 175.510 0.039 0.000 1.129 116 N CA -1.899 51.161 53.050 0.017 0.000 0.931 116 N CB 1.680 40.167 38.487 -0.002 0.000 1.193 116 N HN -0.144 nan 8.380 nan 0.000 0.500 117 P HA -0.179 nan 4.420 nan 0.000 0.220 117 P C 0.915 178.341 177.300 0.210 0.000 1.155 117 P CA 1.411 64.572 63.100 0.103 0.000 0.880 117 P CB 0.246 32.003 31.700 0.095 0.000 0.790 118 I N -1.312 119.371 120.570 0.189 0.000 2.333 118 I HA -0.156 4.014 4.170 0.000 0.000 0.246 118 I C 2.382 178.621 176.117 0.204 0.000 1.106 118 I CA 1.315 62.767 61.300 0.254 0.000 1.411 118 I CB -0.807 37.236 38.000 0.071 0.000 1.082 118 I HN -0.133 nan 8.210 nan 0.000 0.420 119 A N -0.094 122.818 122.820 0.154 0.000 1.933 119 A HA -0.240 4.080 4.320 0.000 0.000 0.218 119 A C 2.314 179.959 177.584 0.103 0.000 1.175 119 A CA 1.721 53.848 52.037 0.150 0.000 0.628 119 A CB -0.573 18.503 19.000 0.126 0.000 0.814 119 A HN 0.463 nan 8.150 nan 0.000 0.444 120 E N -0.451 119.796 120.200 0.078 0.000 2.152 120 E HA -0.047 4.303 4.350 0.000 0.000 0.192 120 E C 2.070 178.678 176.600 0.014 0.000 0.983 120 E CA 0.736 57.160 56.400 0.041 0.000 0.818 120 E CB -0.135 29.578 29.700 0.022 0.000 0.758 120 E HN 0.583 nan 8.360 nan 0.000 0.467 121 A N 1.000 123.819 122.820 -0.001 0.000 1.930 121 A HA -0.091 4.229 4.320 0.000 0.000 0.215 121 A C 2.062 179.621 177.584 -0.041 0.000 1.176 121 A CA 0.953 52.915 52.037 -0.125 0.000 0.632 121 A CB -0.452 18.307 19.000 -0.402 0.000 0.819 121 A HN 0.404 nan 8.150 nan 0.000 0.445 122 I N -2.678 117.924 120.570 0.053 0.000 3.291 122 I HA 0.067 4.237 4.170 0.000 0.000 0.279 122 I C 1.634 177.798 176.117 0.078 0.000 1.294 122 I CA 1.422 62.772 61.300 0.082 0.000 1.428 122 I CB -0.050 38.031 38.000 0.135 0.000 1.070 122 I HN 0.009 nan 8.210 nan 0.000 0.478 123 S N 1.135 116.871 115.700 0.061 0.000 2.339 123 S HA -0.045 4.425 4.470 0.000 0.000 0.213 123 S C 1.887 176.516 174.600 0.049 0.000 1.033 123 S CA 1.179 59.414 58.200 0.058 0.000 0.950 123 S CB -0.413 62.816 63.200 0.049 0.000 0.893 123 S HN 0.681 nan 8.310 nan 0.000 0.492 124 S N 1.417 117.138 115.700 0.035 0.000 2.595 124 S HA -0.022 4.448 4.470 0.000 0.000 0.235 124 S C 0.791 175.405 174.600 0.023 0.000 0.974 124 S CA 0.739 58.958 58.200 0.032 0.000 0.942 124 S CB -0.551 62.674 63.200 0.042 0.000 0.766 124 S HN 0.566 nan 8.310 nan 0.000 0.536 125 Q N 0.205 120.019 119.800 0.024 0.000 2.468 125 Q HA -0.197 4.143 4.340 0.000 0.000 0.289 125 Q C -0.362 175.629 176.000 -0.014 0.000 1.299 125 Q CA 0.646 56.459 55.803 0.015 0.000 0.838 125 Q CB -1.632 27.124 28.738 0.029 0.000 1.195 125 Q HN 0.508 nan 8.270 nan 0.000 0.456 126 S N -2.086 113.594 115.700 -0.034 0.000 2.715 126 S HA 0.939 5.409 4.470 0.000 0.000 0.307 126 S C 0.144 174.638 174.600 -0.176 0.000 1.119 126 S CA -0.207 57.961 58.200 -0.053 0.000 0.937 126 S CB 1.886 65.120 63.200 0.056 0.000 1.150 126 S HN 0.528 nan 8.310 nan 0.000 0.521 127 G N 0.185 108.896 108.800 -0.149 0.000 2.795 127 G HA2 0.627 4.587 3.960 0.000 0.000 0.267 127 G HA3 0.627 4.587 3.960 0.000 0.000 0.267 127 G C -1.490 173.120 174.900 -0.484 0.000 1.362 127 G CA -0.644 44.274 45.100 -0.303 0.000 1.048 127 G HN 0.519 nan 8.290 nan 0.000 0.547 128 F N 1.119 121.157 119.950 0.147 0.000 2.350 128 F HA 0.481 5.008 4.527 0.000 0.000 0.365 128 F C -0.249 175.629 175.800 0.130 0.000 1.122 128 F CA -0.603 57.433 58.000 0.059 0.000 1.139 128 F CB 0.708 39.716 39.000 0.012 0.000 1.220 128 F HN 0.472 nan 8.300 nan 0.000 0.499 129 Y N 0.966 121.313 120.300 0.078 0.000 2.605 129 Y HA 0.917 5.467 4.550 0.000 0.000 0.343 129 Y C -0.485 175.445 175.900 0.049 0.000 1.036 129 Y CA -2.242 55.887 58.100 0.048 0.000 1.065 129 Y CB 0.450 38.914 38.460 0.007 0.000 1.288 129 Y HN 0.565 nan 8.280 nan 0.000 0.481 130 A N 0.000 122.882 122.820 0.104 0.000 2.254 130 A HA 0.000 4.320 4.320 0.000 0.000 0.244 130 A CA 0.000 52.051 52.037 0.023 0.000 0.836 130 A CB 0.000 19.037 19.000 0.062 0.000 0.831 130 A HN 0.000 nan 8.150 nan 0.000 0.486