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 3nyk_1_A DATA FIRST_RESID 1 DATA SEQUENCE ENIEVHMLNK GAEGAMVFEP AYIKANPGDT VTFIPVDKGH NVESIKDMIP DATA SEQUENCE EGAEKFKSKI NENYVLTVTQ PGAYLVKCTP HYAMGMIALI AVGDSPANLD DATA SEQUENCE QIVSAKKPKI VQERLEKVIA 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.553 176.600 -0.078 0.000 1.382 1 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 1 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 2 N N 0.512 119.164 118.700 -0.079 0.000 2.321 2 N HA 0.561 5.304 4.740 0.006 0.000 0.299 2 N C -1.756 173.690 175.510 -0.107 0.000 1.048 2 N CA -0.505 52.486 53.050 -0.098 0.000 0.836 2 N CB 1.504 39.940 38.487 -0.084 0.000 1.269 2 N HN 0.507 nan 8.380 nan 0.000 0.486 3 I N 1.234 121.718 120.570 -0.144 0.000 2.436 3 I HA 0.300 4.473 4.170 0.006 0.000 0.289 3 I C 0.023 176.028 176.117 -0.186 0.000 1.010 3 I CA -0.661 60.546 61.300 -0.155 0.000 1.098 3 I CB 1.812 39.706 38.000 -0.176 0.000 1.266 3 I HN 0.511 nan 8.210 nan 0.000 0.434 4 E N 6.001 126.119 120.200 -0.137 0.000 2.197 4 E HA 0.627 4.981 4.350 0.006 0.000 0.281 4 E C -1.580 174.954 176.600 -0.111 0.000 0.995 4 E CA -0.563 55.775 56.400 -0.103 0.000 0.808 4 E CB 1.406 31.098 29.700 -0.014 0.000 1.093 4 E HN 0.414 nan 8.360 nan 0.000 0.394 5 V N 4.799 124.662 119.914 -0.084 0.000 2.588 5 V HA 0.285 4.409 4.120 0.006 0.000 0.304 5 V C -0.632 175.653 176.094 0.317 0.000 1.042 5 V CA -0.722 61.585 62.300 0.011 0.000 0.877 5 V CB 1.664 33.369 31.823 -0.198 0.000 0.996 5 V HN 0.753 nan 8.190 nan 0.000 0.425 6 H N 4.545 123.678 119.070 0.105 0.000 2.463 6 H HA 0.571 5.130 4.556 0.006 0.000 0.332 6 H C -0.616 174.760 175.328 0.081 0.000 1.127 6 H CA -0.851 55.253 56.048 0.093 0.000 1.238 6 H CB 1.772 31.559 29.762 0.042 0.000 1.478 6 H HN 0.460 nan 8.280 nan 0.000 0.499 7 M N 4.626 124.283 119.600 0.096 0.000 2.101 7 M HA 0.339 4.823 4.480 0.006 0.000 0.340 7 M C -1.156 174.974 176.300 -0.284 0.000 1.057 7 M CA -0.322 54.839 55.300 -0.232 0.000 0.984 7 M CB 1.202 33.687 32.600 -0.193 0.000 1.560 7 M HN 0.275 nan 8.290 nan 0.000 0.435 8 L N 2.224 123.201 121.223 -0.410 0.000 2.388 8 L HA 0.477 4.820 4.340 0.006 0.000 0.264 8 L C 0.753 177.495 176.870 -0.212 0.000 0.998 8 L CA -0.807 53.916 54.840 -0.194 0.000 0.817 8 L CB 2.016 44.032 42.059 -0.071 0.000 1.338 8 L HN 0.569 nan 8.230 nan 0.000 0.414 9 N N 0.553 119.261 118.700 0.014 0.000 2.309 9 N HA -0.037 4.707 4.740 0.006 0.000 0.182 9 N C 0.051 175.534 175.510 -0.045 0.000 1.018 9 N CA 1.061 54.122 53.050 0.018 0.000 0.876 9 N CB 0.160 38.677 38.487 0.050 0.000 0.972 9 N HN 0.339 nan 8.380 nan 0.000 0.434 10 K N -0.115 120.265 120.400 -0.034 0.000 2.550 10 K HA 0.531 4.855 4.320 0.006 0.000 0.252 10 K C -0.693 175.897 176.600 -0.016 0.000 0.943 10 K CA -0.363 55.908 56.287 -0.026 0.000 0.806 10 K CB 1.833 34.326 32.500 -0.012 0.000 1.289 10 K HN 0.150 nan 8.250 nan 0.000 0.435 11 G N 0.788 109.581 108.800 -0.012 0.000 2.947 11 G HA2 0.528 4.492 3.960 0.006 0.000 0.293 11 G HA3 0.528 4.492 3.960 0.006 0.000 0.293 11 G C 0.251 175.155 174.900 0.006 0.000 1.243 11 G CA 0.101 45.203 45.100 0.003 0.000 0.802 11 G HN 0.473 nan 8.290 nan 0.000 0.560 12 A N -0.636 122.192 122.820 0.013 0.000 1.908 12 A HA 0.040 4.363 4.320 0.006 0.000 0.218 12 A C 1.793 179.385 177.584 0.013 0.000 1.181 12 A CA 2.116 54.161 52.037 0.013 0.000 0.627 12 A CB -0.335 18.675 19.000 0.016 0.000 0.818 12 A HN 0.419 nan 8.150 nan 0.000 0.445 13 E N -0.920 119.291 120.200 0.018 0.000 2.489 13 E HA 0.317 4.671 4.350 0.006 0.000 0.193 13 E C 1.056 177.663 176.600 0.011 0.000 1.057 13 E CA 0.747 57.159 56.400 0.019 0.000 0.866 13 E CB 0.130 29.849 29.700 0.033 0.000 0.916 13 E HN 0.693 nan 8.360 nan 0.000 0.500 14 G N 0.738 109.540 108.800 0.004 0.000 2.255 14 G HA2 0.039 4.003 3.960 0.006 0.000 0.216 14 G HA3 0.039 4.003 3.960 0.006 0.000 0.216 14 G C -0.898 173.992 174.900 -0.016 0.000 1.307 14 G CA -0.446 44.651 45.100 -0.004 0.000 1.162 14 G HN 0.315 nan 8.290 nan 0.000 0.494 15 A N -0.643 122.162 122.820 -0.025 0.000 2.354 15 A HA 0.705 5.029 4.320 0.006 0.000 0.269 15 A C 0.906 178.447 177.584 -0.071 0.000 1.109 15 A CA 0.881 52.889 52.037 -0.048 0.000 0.800 15 A CB 0.039 19.011 19.000 -0.047 0.000 1.045 15 A HN 2.029 nan 8.150 nan 0.000 0.489 16 M N -0.046 119.479 119.600 -0.124 0.000 3.691 16 M HA -0.129 4.354 4.480 0.006 0.000 0.163 16 M C -0.359 175.851 176.300 -0.150 0.000 1.457 16 M CA 0.707 55.892 55.300 -0.193 0.000 0.984 16 M CB -2.972 29.497 32.600 -0.220 0.000 1.313 16 M HN 1.506 nan 8.290 nan 0.000 0.471 17 V N -0.766 119.024 119.914 -0.208 0.000 2.925 17 V HA 0.870 4.994 4.120 0.006 0.000 0.311 17 V C -0.319 175.651 176.094 -0.208 0.000 1.104 17 V CA -1.132 61.103 62.300 -0.108 0.000 0.954 17 V CB 2.715 34.531 31.823 -0.012 0.000 1.022 17 V HN 0.298 nan 8.190 nan 0.000 0.427 18 F N 1.232 121.205 119.950 0.038 0.000 2.394 18 F HA 0.641 5.172 4.527 0.006 0.000 0.340 18 F C 0.772 176.613 175.800 0.068 0.000 1.105 18 F CA -0.047 58.002 58.000 0.083 0.000 1.124 18 F CB 1.418 40.511 39.000 0.154 0.000 1.145 18 F HN 0.599 nan 8.300 nan 0.000 0.505 19 E N 4.825 125.168 120.200 0.239 0.000 2.244 19 E HA 0.272 4.626 4.350 0.006 0.000 0.260 19 E C -2.543 174.093 176.600 0.059 0.000 0.884 19 E CA -2.111 54.360 56.400 0.119 0.000 0.777 19 E CB 2.054 31.787 29.700 0.054 0.000 1.197 19 E HN 0.223 nan 8.360 nan 0.000 0.416 20 P HA 0.098 nan 4.420 nan 0.000 0.274 20 P C -0.261 177.119 177.300 0.133 0.000 1.246 20 P CA -0.171 62.971 63.100 0.070 0.000 0.795 20 P CB 1.286 33.007 31.700 0.035 0.000 1.006 21 A N 0.830 123.746 122.820 0.159 0.000 2.308 21 A HA 0.098 4.422 4.320 0.006 0.000 0.217 21 A C 0.123 177.821 177.584 0.190 0.000 1.216 21 A CA 0.371 52.519 52.037 0.184 0.000 0.864 21 A CB -0.567 18.551 19.000 0.196 0.000 0.902 21 A HN 0.566 nan 8.150 nan 0.000 0.499 22 Y N -0.255 120.068 120.300 0.037 0.000 2.331 22 Y HA 0.639 5.193 4.550 0.007 0.000 0.334 22 Y C -1.287 174.614 175.900 0.002 0.000 0.960 22 Y CA -1.792 56.322 58.100 0.024 0.000 1.130 22 Y CB 0.964 39.438 38.460 0.023 0.000 1.164 22 Y HN 0.038 nan 8.280 nan 0.000 0.458 23 I N 6.339 126.594 120.570 -0.525 0.000 2.418 23 I HA 0.331 4.504 4.170 0.006 0.000 0.287 23 I C -0.929 174.835 176.117 -0.588 0.000 1.008 23 I CA -0.767 60.282 61.300 -0.419 0.000 1.104 23 I CB 1.707 39.550 38.000 -0.262 0.000 1.264 23 I HN 0.409 nan 8.210 nan 0.000 0.438 24 K N 5.551 125.684 120.400 -0.445 0.000 2.211 24 K HA 0.899 5.223 4.320 0.006 0.000 0.275 24 K C -1.031 175.464 176.600 -0.176 0.000 1.024 24 K CA -0.207 55.901 56.287 -0.299 0.000 0.887 24 K CB 1.338 33.753 32.500 -0.141 0.000 1.084 24 K HN 0.705 nan 8.250 nan 0.000 0.463 25 A N 3.651 126.388 122.820 -0.139 0.000 2.564 25 A HA 0.670 4.994 4.320 0.006 0.000 0.288 25 A C -1.353 176.191 177.584 -0.067 0.000 1.164 25 A CA -0.938 51.032 52.037 -0.112 0.000 0.712 25 A CB 1.240 20.151 19.000 -0.148 0.000 1.303 25 A HN 0.743 nan 8.150 nan 0.000 0.418 26 N N -0.193 118.471 118.700 -0.059 0.000 2.380 26 N HA 0.577 5.321 4.740 0.006 0.000 0.290 26 N C -3.062 172.427 175.510 -0.034 0.000 1.236 26 N CA -1.459 51.572 53.050 -0.033 0.000 0.780 26 N CB 1.740 40.212 38.487 -0.026 0.000 1.438 26 N HN 0.252 nan 8.380 nan 0.000 0.491 27 P HA 0.077 nan 4.420 nan 0.000 0.262 27 P C 0.775 178.059 177.300 -0.026 0.000 1.182 27 P CA 0.866 63.960 63.100 -0.010 0.000 0.761 27 P CB 0.209 31.914 31.700 0.008 0.000 0.795 28 G N 1.928 110.706 108.800 -0.038 0.000 2.213 28 G HA2 -0.184 3.780 3.960 0.006 0.000 0.236 28 G HA3 -0.184 3.780 3.960 0.006 0.000 0.236 28 G C 0.084 174.946 174.900 -0.064 0.000 0.991 28 G CA -0.281 44.792 45.100 -0.045 0.000 0.629 28 G HN 0.489 nan 8.290 nan 0.000 0.517 29 D N 1.384 121.739 120.400 -0.076 0.000 2.360 29 D HA 0.518 5.162 4.640 0.006 0.000 0.242 29 D C 1.045 177.271 176.300 -0.123 0.000 1.184 29 D CA 1.229 55.171 54.000 -0.096 0.000 0.930 29 D CB 1.011 41.749 40.800 -0.103 0.000 1.161 29 D HN 0.521 nan 8.370 nan 0.000 0.447 30 T N -2.703 111.771 114.554 -0.132 0.000 2.885 30 T HA 0.624 4.978 4.350 0.006 0.000 0.285 30 T C -0.406 174.179 174.700 -0.191 0.000 1.019 30 T CA -0.891 61.114 62.100 -0.159 0.000 1.010 30 T CB 1.260 70.044 68.868 -0.141 0.000 1.022 30 T HN 0.026 nan 8.240 nan 0.000 0.466 31 V N 2.478 122.253 119.914 -0.231 0.000 2.409 31 V HA 0.508 4.631 4.120 0.006 0.000 0.291 31 V C 0.058 175.936 176.094 -0.360 0.000 1.020 31 V CA -0.717 61.379 62.300 -0.340 0.000 0.848 31 V CB 1.661 33.245 31.823 -0.398 0.000 0.990 31 V HN 1.126 nan 8.190 nan 0.000 0.430 32 T N 5.812 120.151 114.554 -0.358 0.000 2.756 32 T HA 0.582 4.936 4.350 0.006 0.000 0.290 32 T C -0.577 173.987 174.700 -0.226 0.000 0.985 32 T CA -0.011 61.972 62.100 -0.195 0.000 0.955 32 T CB 0.191 68.999 68.868 -0.100 0.000 0.930 32 T HN 0.309 nan 8.240 nan 0.000 0.451 33 F N 3.476 123.495 119.950 0.115 0.000 2.391 33 F HA 0.516 5.047 4.527 0.006 0.000 0.359 33 F C 0.440 176.338 175.800 0.164 0.000 1.122 33 F CA -0.987 57.131 58.000 0.196 0.000 1.120 33 F CB 0.641 39.812 39.000 0.286 0.000 1.142 33 F HN 0.348 nan 8.300 nan 0.000 0.483 34 I N 6.176 126.911 120.570 0.275 0.000 2.362 34 I HA 0.279 4.452 4.170 0.006 0.000 0.289 34 I C -2.211 173.955 176.117 0.083 0.000 0.994 34 I CA -2.171 59.200 61.300 0.119 0.000 1.158 34 I CB 1.992 39.976 38.000 -0.026 0.000 1.315 34 I HN 0.302 nan 8.210 nan 0.000 0.451 35 P HA 0.104 nan 4.420 nan 0.000 0.247 35 P C 0.821 178.141 177.300 0.034 0.000 1.756 35 P CA -0.067 63.090 63.100 0.096 0.000 1.117 35 P CB 0.819 32.587 31.700 0.113 0.000 1.869 36 V N 1.420 121.321 119.914 -0.022 0.000 2.358 36 V HA -0.111 4.013 4.120 0.006 0.000 0.246 36 V C 1.043 177.147 176.094 0.017 0.000 1.047 36 V CA 1.777 64.041 62.300 -0.059 0.000 1.035 36 V CB -0.541 31.210 31.823 -0.120 0.000 0.658 36 V HN 0.386 nan 8.190 nan 0.000 0.452 37 D N -0.455 119.995 120.400 0.082 0.000 2.217 37 D HA 0.419 5.063 4.640 0.006 0.000 0.248 37 D C -0.186 176.202 176.300 0.145 0.000 1.008 37 D CA -0.532 53.540 54.000 0.119 0.000 0.914 37 D CB 1.415 42.317 40.800 0.170 0.000 1.182 37 D HN 0.103 nan 8.370 nan 0.000 0.451 38 K N -0.526 119.896 120.400 0.037 0.000 2.168 38 K HA 0.523 4.847 4.320 0.006 0.000 0.258 38 K C 0.979 177.456 176.600 -0.205 0.000 1.010 38 K CA -0.134 56.135 56.287 -0.031 0.000 0.929 38 K CB 0.676 33.159 32.500 -0.028 0.000 0.998 38 K HN 0.608 nan 8.250 nan 0.000 0.479 39 G N 0.932 109.595 108.800 -0.228 0.000 2.148 39 G HA2 -0.159 3.805 3.960 0.006 0.000 0.203 39 G HA3 -0.159 3.805 3.960 0.006 0.000 0.203 39 G C -0.562 174.075 174.900 -0.438 0.000 0.993 39 G CA -0.512 44.395 45.100 -0.322 0.000 0.661 39 G HN 0.555 nan 8.290 nan 0.000 0.518 40 H N 0.183 119.277 119.070 0.040 0.000 2.797 40 H HA 0.716 5.276 4.556 0.006 0.000 0.372 40 H C 0.268 175.598 175.328 0.004 0.000 1.168 40 H CA 0.019 56.081 56.048 0.023 0.000 1.163 40 H CB 2.187 31.945 29.762 -0.006 0.000 1.778 40 H HN 0.494 nan 8.280 nan 0.000 0.551 41 N N -0.221 118.560 118.700 0.134 0.000 3.344 41 N HA 0.374 5.118 4.740 0.006 0.000 0.296 41 N C -1.659 173.893 175.510 0.070 0.000 1.571 41 N CA -0.664 52.419 53.050 0.056 0.000 0.844 41 N CB 1.949 40.422 38.487 -0.023 0.000 1.718 41 N HN 0.356 nan 8.380 nan 0.000 0.589 42 V N -0.885 118.980 119.914 -0.081 0.000 2.760 42 V HA 0.636 4.760 4.120 0.006 0.000 0.309 42 V C -1.399 174.586 176.094 -0.182 0.000 1.077 42 V CA -0.402 61.810 62.300 -0.147 0.000 0.910 42 V CB 1.543 33.031 31.823 -0.558 0.000 1.008 42 V HN 0.897 nan 8.190 nan 0.000 0.424 43 E N 3.625 123.721 120.200 -0.172 0.000 2.321 43 E HA 0.548 4.902 4.350 0.006 0.000 0.278 43 E C -0.735 175.591 176.600 -0.458 0.000 0.902 43 E CA -0.544 55.681 56.400 -0.293 0.000 0.758 43 E CB 2.198 31.759 29.700 -0.231 0.000 1.213 43 E HN 0.860 nan 8.360 nan 0.000 0.426 44 S N 3.752 118.925 115.700 -0.878 0.000 2.572 44 S HA 0.316 4.790 4.470 0.006 0.000 0.279 44 S C 0.411 174.754 174.600 -0.428 0.000 1.341 44 S CA -0.502 57.213 58.200 -0.809 0.000 1.043 44 S CB 0.398 62.937 63.200 -1.102 0.000 0.887 44 S HN 0.444 nan 8.310 nan 0.000 0.516 45 I N 2.328 122.721 120.570 -0.295 0.000 2.365 45 I HA 0.247 4.421 4.170 0.006 0.000 0.291 45 I C 0.826 176.836 176.117 -0.178 0.000 1.004 45 I CA -0.735 60.417 61.300 -0.246 0.000 1.311 45 I CB 0.979 38.854 38.000 -0.209 0.000 1.401 45 I HN 0.650 nan 8.210 nan 0.000 0.491 46 K N 5.501 125.808 120.400 -0.156 0.000 2.484 46 K HA -0.118 4.205 4.320 0.006 0.000 0.280 46 K C 0.317 176.870 176.600 -0.078 0.000 1.013 46 K CA 0.643 56.864 56.287 -0.110 0.000 1.029 46 K CB 0.292 32.739 32.500 -0.088 0.000 0.902 46 K HN 0.761 nan 8.250 nan 0.000 0.481 47 D N 2.416 122.773 120.400 -0.071 0.000 3.046 47 D HA -0.205 4.439 4.640 0.006 0.000 0.210 47 D C -0.180 176.086 176.300 -0.056 0.000 1.124 47 D CA 1.636 55.603 54.000 -0.055 0.000 0.986 47 D CB -0.750 40.029 40.800 -0.035 0.000 1.118 47 D HN 0.680 nan 8.370 nan 0.000 0.416 48 M N 0.387 119.945 119.600 -0.070 0.000 2.785 48 M HA 0.295 4.779 4.480 0.006 0.000 0.374 48 M C 0.209 176.455 176.300 -0.090 0.000 1.221 48 M CA -0.289 54.976 55.300 -0.058 0.000 0.912 48 M CB 0.426 33.011 32.600 -0.025 0.000 1.355 48 M HN 0.168 nan 8.290 nan 0.000 0.513 49 I N -3.354 117.126 120.570 -0.151 0.000 3.042 49 I HA 0.775 4.949 4.170 0.006 0.000 0.310 49 I C -2.818 173.107 176.117 -0.320 0.000 1.117 49 I CA -2.642 58.472 61.300 -0.310 0.000 1.003 49 I CB 1.600 39.473 38.000 -0.212 0.000 1.228 49 I HN -0.159 nan 8.210 nan 0.000 0.443 50 P HA 0.052 nan 4.420 nan 0.000 0.269 50 P C -1.036 176.173 177.300 -0.152 0.000 1.215 50 P CA -0.129 62.804 63.100 -0.278 0.000 0.780 50 P CB 0.344 31.862 31.700 -0.303 0.000 0.898 51 E N 1.454 121.600 120.200 -0.091 0.000 2.465 51 E HA 0.204 4.557 4.350 0.006 0.000 0.260 51 E C 0.787 177.368 176.600 -0.032 0.000 0.980 51 E CA 0.074 56.443 56.400 -0.051 0.000 0.927 51 E CB -0.613 29.066 29.700 -0.035 0.000 0.934 51 E HN 0.754 nan 8.360 nan 0.000 0.459 52 G N 1.971 110.763 108.800 -0.014 0.000 2.213 52 G HA2 -0.284 3.680 3.960 0.006 0.000 0.236 52 G HA3 -0.284 3.680 3.960 0.006 0.000 0.236 52 G C 0.355 175.275 174.900 0.035 0.000 0.991 52 G CA -0.073 45.033 45.100 0.010 0.000 0.629 52 G HN 1.019 nan 8.290 nan 0.000 0.517 53 A N 0.774 123.613 122.820 0.032 0.000 2.351 53 A HA 0.606 4.930 4.320 0.006 0.000 0.257 53 A C 0.614 178.270 177.584 0.120 0.000 1.087 53 A CA 0.242 52.345 52.037 0.110 0.000 0.798 53 A CB 0.311 19.383 19.000 0.121 0.000 1.033 53 A HN 0.644 nan 8.150 nan 0.000 0.488 54 E N 2.245 122.552 120.200 0.179 0.000 2.301 54 E HA 0.208 4.561 4.350 0.006 0.000 0.275 54 E C -0.437 176.307 176.600 0.239 0.000 1.030 54 E CA -0.874 55.626 56.400 0.166 0.000 0.852 54 E CB 1.048 30.839 29.700 0.152 0.000 1.060 54 E HN 0.509 nan 8.360 nan 0.000 0.401 55 K N 2.398 122.867 120.400 0.116 0.000 2.380 55 K HA 0.156 4.480 4.320 0.006 0.000 0.267 55 K C -0.743 175.936 176.600 0.132 0.000 0.990 55 K CA 0.017 56.308 56.287 0.007 0.000 0.946 55 K CB 0.134 32.596 32.500 -0.063 0.000 0.937 55 K HN 0.571 nan 8.250 nan 0.000 0.491 56 F N -0.480 119.477 119.950 0.011 0.000 2.619 56 F HA 0.548 5.077 4.527 0.004 0.000 0.308 56 F C -1.050 174.684 175.800 -0.110 0.000 1.097 56 F CA -1.140 56.857 58.000 -0.005 0.000 0.953 56 F CB 1.418 40.470 39.000 0.086 0.000 1.287 56 F HN 0.384 nan 8.300 nan 0.000 0.446 57 K N 2.138 122.541 120.400 0.005 0.000 2.588 57 K HA 0.493 4.817 4.320 0.006 0.000 0.250 57 K C -1.158 175.295 176.600 -0.245 0.000 0.972 57 K CA -0.438 55.759 56.287 -0.150 0.000 0.821 57 K CB 1.991 34.415 32.500 -0.128 0.000 1.249 57 K HN 1.039 nan 8.250 nan 0.000 0.442 58 S N 2.391 117.831 115.700 -0.433 0.000 2.669 58 S HA 0.370 4.843 4.470 0.006 0.000 0.270 58 S C -0.207 174.295 174.600 -0.163 0.000 1.225 58 S CA -0.712 57.227 58.200 -0.434 0.000 0.991 58 S CB 1.015 63.826 63.200 -0.649 0.000 0.987 58 S HN 0.670 nan 8.310 nan 0.000 0.552 59 K N 0.668 121.028 120.400 -0.066 0.000 2.144 59 K HA 0.423 4.746 4.320 0.006 0.000 0.270 59 K C -0.380 176.213 176.600 -0.013 0.000 1.005 59 K CA -0.680 55.591 56.287 -0.027 0.000 0.932 59 K CB 0.289 32.791 32.500 0.004 0.000 1.021 59 K HN 0.656 nan 8.250 nan 0.000 0.462 60 I N 3.531 124.090 120.570 -0.019 0.000 2.752 60 I HA -0.181 3.992 4.170 0.006 0.000 0.289 60 I C 0.026 176.149 176.117 0.010 0.000 1.197 60 I CA 0.495 61.788 61.300 -0.012 0.000 1.432 60 I CB -0.274 37.702 38.000 -0.040 0.000 1.359 60 I HN 0.921 nan 8.210 nan 0.000 0.571 61 N N 2.471 121.191 118.700 0.034 0.000 2.965 61 N HA -0.191 4.552 4.740 0.006 0.000 0.232 61 N C 0.110 175.659 175.510 0.064 0.000 0.913 61 N CA 1.248 54.326 53.050 0.046 0.000 0.981 61 N CB -1.110 37.389 38.487 0.019 0.000 1.077 61 N HN 0.885 nan 8.380 nan 0.000 0.589 62 E N 0.647 120.894 120.200 0.079 0.000 2.301 62 E HA 0.407 4.761 4.350 0.006 0.000 0.275 62 E C -0.425 176.268 176.600 0.155 0.000 1.030 62 E CA -0.671 55.791 56.400 0.105 0.000 0.852 62 E CB 0.602 30.370 29.700 0.113 0.000 1.060 62 E HN 0.023 nan 8.360 nan 0.000 0.401 63 N N 1.932 120.717 118.700 0.142 0.000 2.468 63 N HA 0.059 4.803 4.740 0.006 0.000 0.265 63 N C -1.741 173.912 175.510 0.239 0.000 1.199 63 N CA 0.186 53.338 53.050 0.169 0.000 0.928 63 N CB 0.193 38.740 38.487 0.100 0.000 1.059 63 N HN 0.442 nan 8.380 nan 0.000 0.467 64 Y N 2.445 122.842 120.300 0.162 0.000 2.376 64 Y HA 0.511 5.063 4.550 0.003 0.000 0.340 64 Y C -1.094 174.919 175.900 0.189 0.000 0.965 64 Y CA -0.942 57.251 58.100 0.154 0.000 1.078 64 Y CB 1.080 39.629 38.460 0.148 0.000 1.193 64 Y HN 0.205 nan 8.280 nan 0.000 0.452 65 V N 7.883 127.506 119.914 -0.485 0.000 2.347 65 V HA 0.313 4.437 4.120 0.006 0.000 0.280 65 V C -0.780 174.928 176.094 -0.643 0.000 1.021 65 V CA -0.761 61.308 62.300 -0.385 0.000 0.847 65 V CB 1.145 32.825 31.823 -0.239 0.000 0.990 65 V HN 0.638 nan 8.190 nan 0.000 0.444 66 L N 5.530 126.525 121.223 -0.380 0.000 2.272 66 L HA 0.611 4.954 4.340 0.006 0.000 0.289 66 L C 0.347 177.051 176.870 -0.277 0.000 1.032 66 L CA 0.663 55.288 54.840 -0.358 0.000 0.810 66 L CB 1.596 43.534 42.059 -0.203 0.000 1.205 66 L HN 0.671 nan 8.230 nan 0.000 0.422 67 T N 5.157 119.561 114.554 -0.249 0.000 2.771 67 T HA 0.496 4.849 4.350 0.006 0.000 0.291 67 T C -0.305 174.289 174.700 -0.178 0.000 0.954 67 T CA -0.406 61.586 62.100 -0.181 0.000 1.045 67 T CB 0.930 69.722 68.868 -0.127 0.000 0.917 67 T HN 0.534 nan 8.240 nan 0.000 0.484 68 V N 2.052 121.859 119.914 -0.178 0.000 2.394 68 V HA 0.589 4.713 4.120 0.006 0.000 0.282 68 V C 0.395 176.454 176.094 -0.058 0.000 1.031 68 V CA -0.422 61.774 62.300 -0.173 0.000 0.881 68 V CB 1.164 32.809 31.823 -0.297 0.000 0.982 68 V HN 0.852 nan 8.190 nan 0.000 0.451 69 T N 2.017 116.586 114.554 0.025 0.000 3.182 69 T HA 0.146 4.500 4.350 0.006 0.000 0.244 69 T C 0.633 175.391 174.700 0.096 0.000 0.981 69 T CA 0.195 62.324 62.100 0.048 0.000 1.182 69 T CB 0.088 68.984 68.868 0.047 0.000 1.043 69 T HN 0.690 nan 8.240 nan 0.000 0.424 70 Q N 2.735 122.639 119.800 0.173 0.000 2.304 70 Q HA 0.276 4.620 4.340 0.006 0.000 0.260 70 Q C -2.437 173.685 176.000 0.204 0.000 0.965 70 Q CA -1.994 53.904 55.803 0.158 0.000 0.898 70 Q CB 0.540 29.355 28.738 0.128 0.000 1.196 70 Q HN 0.290 nan 8.270 nan 0.000 0.402 71 P HA 0.373 nan 4.420 nan 0.000 0.272 71 P C 0.057 177.412 177.300 0.092 0.000 1.230 71 P CA 0.189 63.359 63.100 0.116 0.000 0.788 71 P CB 0.876 32.615 31.700 0.064 0.000 0.949 72 G N -0.413 108.452 108.800 0.109 0.000 2.331 72 G HA2 0.393 4.356 3.960 0.006 0.000 0.402 72 G HA3 0.393 4.356 3.960 0.006 0.000 0.402 72 G C -1.593 173.376 174.900 0.116 0.000 1.275 72 G CA -0.268 44.858 45.100 0.043 0.000 1.003 72 G HN 0.565 nan 8.290 nan 0.000 0.500 73 A N -0.761 122.086 122.820 0.045 0.000 2.303 73 A HA 0.866 5.190 4.320 0.006 0.000 0.317 73 A C -1.286 176.340 177.584 0.069 0.000 1.149 73 A CA -0.395 51.723 52.037 0.136 0.000 0.822 73 A CB 0.857 19.917 19.000 0.100 0.000 1.131 73 A HN 1.305 nan 8.150 nan 0.000 0.493 74 Y N 0.751 121.084 120.300 0.054 0.000 2.346 74 Y HA 0.506 5.059 4.550 0.005 0.000 0.332 74 Y C -0.498 175.434 175.900 0.053 0.000 0.985 74 Y CA -0.791 57.349 58.100 0.067 0.000 1.112 74 Y CB 1.893 40.429 38.460 0.127 0.000 1.170 74 Y HN 0.571 nan 8.280 nan 0.000 0.447 75 L N 5.554 126.869 121.223 0.154 0.000 2.272 75 L HA 0.765 5.109 4.340 0.006 0.000 0.289 75 L C -0.523 176.375 176.870 0.047 0.000 1.032 75 L CA -0.694 54.207 54.840 0.102 0.000 0.810 75 L CB 0.943 43.053 42.059 0.084 0.000 1.205 75 L HN 0.477 nan 8.230 nan 0.000 0.422 76 V N 2.486 122.411 119.914 0.018 0.000 2.769 76 V HA 0.793 4.917 4.120 0.006 0.000 0.312 76 V C -0.661 175.397 176.094 -0.059 0.000 1.058 76 V CA -0.787 61.471 62.300 -0.071 0.000 0.952 76 V CB 1.666 33.447 31.823 -0.071 0.000 1.019 76 V HN 0.852 nan 8.190 nan 0.000 0.445 77 K N 2.120 122.485 120.400 -0.058 0.000 2.395 77 K HA 0.710 5.034 4.320 0.006 0.000 0.247 77 K C -0.998 175.744 176.600 0.236 0.000 0.973 77 K CA -0.602 55.756 56.287 0.120 0.000 0.828 77 K CB 1.894 34.319 32.500 -0.125 0.000 1.272 77 K HN 0.796 nan 8.250 nan 0.000 0.439 78 C N 2.885 122.431 119.300 0.410 0.000 2.394 78 C HA 0.206 4.670 4.460 0.006 0.000 0.362 78 C C 1.486 176.556 174.990 0.133 0.000 1.268 78 C CA -0.114 59.062 59.018 0.263 0.000 1.828 78 C CB -0.619 27.258 27.740 0.228 0.000 2.442 78 C HN 0.938 nan 8.230 nan 0.000 0.549 79 T N 6.605 121.172 114.554 0.023 0.000 2.652 79 T HA -0.092 4.261 4.350 0.006 0.000 0.267 79 T C -0.582 174.094 174.700 -0.040 0.000 1.039 79 T CA 2.294 64.374 62.100 -0.033 0.000 1.153 79 T CB -0.997 67.828 68.868 -0.073 0.000 0.863 79 T HN 0.764 nan 8.240 nan 0.000 0.428 80 P HA -0.057 nan 4.420 nan 0.000 0.220 80 P C 0.398 177.534 177.300 -0.272 0.000 1.148 80 P CA 1.366 64.284 63.100 -0.303 0.000 0.803 80 P CB -0.182 31.164 31.700 -0.589 0.000 0.782 81 H N -3.391 115.749 119.070 0.117 0.000 2.528 81 H HA 0.133 4.693 4.556 0.007 0.000 0.282 81 H C 1.323 176.752 175.328 0.169 0.000 1.097 81 H CA -0.461 55.659 56.048 0.121 0.000 1.121 81 H CB -0.117 29.716 29.762 0.119 0.000 1.590 81 H HN -0.036 nan 8.280 nan 0.000 0.553 82 Y N 1.863 122.237 120.300 0.123 0.000 2.145 82 Y HA -0.207 4.348 4.550 0.008 0.000 0.286 82 Y C 2.312 178.264 175.900 0.087 0.000 1.145 82 Y CA 1.486 59.648 58.100 0.103 0.000 1.148 82 Y CB -0.452 38.044 38.460 0.059 0.000 0.981 82 Y HN 0.259 nan 8.280 nan 0.000 0.507 83 A N -0.107 122.717 122.820 0.006 0.000 2.125 83 A HA -0.128 4.196 4.320 0.006 0.000 0.219 83 A C 1.992 179.546 177.584 -0.050 0.000 1.156 83 A CA 1.615 53.590 52.037 -0.104 0.000 0.671 83 A CB -0.834 18.157 19.000 -0.015 0.000 0.794 83 A HN 0.574 nan 8.150 nan 0.000 0.459 84 M N -1.336 118.284 119.600 0.034 0.000 2.494 84 M HA 0.238 4.722 4.480 0.006 0.000 0.232 84 M C 1.172 177.488 176.300 0.027 0.000 1.137 84 M CA 0.722 56.044 55.300 0.037 0.000 1.012 84 M CB 0.412 33.056 32.600 0.073 0.000 1.567 84 M HN 0.547 nan 8.290 nan 0.000 0.486 85 G N 1.546 110.357 108.800 0.018 0.000 2.144 85 G HA2 -0.249 3.715 3.960 0.006 0.000 0.218 85 G HA3 -0.249 3.715 3.960 0.006 0.000 0.218 85 G C 0.064 175.041 174.900 0.129 0.000 0.988 85 G CA -0.314 44.808 45.100 0.037 0.000 0.659 85 G HN 0.482 nan 8.290 nan 0.000 0.522 86 M N 1.337 121.055 119.600 0.196 0.000 2.497 86 M HA 0.609 5.093 4.480 0.006 0.000 0.336 86 M C 0.242 176.835 176.300 0.488 0.000 1.378 86 M CA -0.449 55.004 55.300 0.255 0.000 1.375 86 M CB -0.366 32.336 32.600 0.170 0.000 1.337 86 M HN 0.408 nan 8.290 nan 0.000 0.461 87 I N 1.353 122.225 120.570 0.504 0.000 3.074 87 I HA 1.053 5.227 4.170 0.006 0.000 0.310 87 I C -1.255 175.027 176.117 0.276 0.000 1.153 87 I CA -0.823 60.718 61.300 0.402 0.000 0.993 87 I CB 2.197 40.370 38.000 0.289 0.000 1.237 87 I HN 0.438 nan 8.210 nan 0.000 0.443 88 A N 2.672 125.476 122.820 -0.027 0.000 2.539 88 A HA 0.858 5.182 4.320 0.006 0.000 0.296 88 A C -1.901 175.697 177.584 0.024 0.000 1.073 88 A CA -0.592 51.419 52.037 -0.043 0.000 0.700 88 A CB 1.743 20.583 19.000 -0.267 0.000 1.296 88 A HN 0.904 nan 8.150 nan 0.000 0.405 89 L N 1.940 123.215 121.223 0.088 0.000 2.313 89 L HA 0.734 5.078 4.340 0.006 0.000 0.283 89 L C -1.156 175.732 176.870 0.030 0.000 1.013 89 L CA -0.241 54.672 54.840 0.123 0.000 0.816 89 L CB 0.868 43.060 42.059 0.223 0.000 1.236 89 L HN 0.554 nan 8.230 nan 0.000 0.419 90 I N 5.208 125.806 120.570 0.046 0.000 2.354 90 I HA 0.611 4.785 4.170 0.006 0.000 0.292 90 I C -0.050 176.084 176.117 0.027 0.000 0.989 90 I CA -0.598 60.665 61.300 -0.063 0.000 1.188 90 I CB 1.756 39.688 38.000 -0.113 0.000 1.342 90 I HN 0.765 nan 8.210 nan 0.000 0.457 91 A N 6.850 129.606 122.820 -0.106 0.000 2.273 91 A HA 0.690 5.014 4.320 0.006 0.000 0.315 91 A C -0.623 176.963 177.584 0.003 0.000 1.256 91 A CA -0.469 51.577 52.037 0.014 0.000 0.851 91 A CB 0.828 19.839 19.000 0.019 0.000 1.172 91 A HN 0.464 nan 8.150 nan 0.000 0.508 92 V N 3.102 123.074 119.914 0.096 0.000 2.347 92 V HA 0.705 4.829 4.120 0.006 0.000 0.280 92 V C 0.903 177.038 176.094 0.069 0.000 1.021 92 V CA 0.769 63.110 62.300 0.069 0.000 0.847 92 V CB 0.200 32.104 31.823 0.136 0.000 0.990 92 V HN 1.949 nan 8.190 nan 0.000 0.444 93 G N 4.881 113.703 108.800 0.036 0.000 2.782 93 G HA2 -0.143 3.821 3.960 0.006 0.000 0.228 93 G HA3 -0.143 3.821 3.960 0.006 0.000 0.228 93 G C -0.760 174.166 174.900 0.043 0.000 1.372 93 G CA -0.547 44.574 45.100 0.035 0.000 0.862 93 G HN 0.626 nan 8.290 nan 0.000 0.547 94 D N -0.121 120.302 120.400 0.038 0.000 2.283 94 D HA 0.493 5.137 4.640 0.006 0.000 0.248 94 D C 1.066 177.393 176.300 0.044 0.000 1.072 94 D CA 0.840 54.865 54.000 0.042 0.000 0.929 94 D CB 1.305 42.124 40.800 0.032 0.000 1.182 94 D HN 1.086 nan 8.370 nan 0.000 0.433 95 S N 0.951 116.680 115.700 0.048 0.000 3.405 95 S HA -0.116 4.358 4.470 0.006 0.000 0.373 95 S C -2.325 172.301 174.600 0.043 0.000 0.939 95 S CA -0.798 57.428 58.200 0.043 0.000 1.295 95 S CB -0.854 62.365 63.200 0.031 0.000 0.919 95 S HN 0.284 nan 8.310 nan 0.000 0.535 96 P HA 0.220 nan 4.420 nan 0.000 0.263 96 P C 0.756 178.076 177.300 0.033 0.000 1.195 96 P CA 0.448 63.578 63.100 0.050 0.000 0.762 96 P CB 0.641 32.385 31.700 0.073 0.000 0.799 97 A N 4.277 127.108 122.820 0.019 0.000 2.015 97 A HA -0.168 4.156 4.320 0.006 0.000 0.219 97 A C 1.482 179.069 177.584 0.005 0.000 1.163 97 A CA 1.352 53.395 52.037 0.010 0.000 0.646 97 A CB -0.755 18.247 19.000 0.003 0.000 0.806 97 A HN 0.669 nan 8.150 nan 0.000 0.448 98 N N -0.346 118.353 118.700 -0.001 0.000 2.235 98 N HA 0.061 4.805 4.740 0.006 0.000 0.209 98 N C 0.987 176.501 175.510 0.007 0.000 1.122 98 N CA 0.197 53.242 53.050 -0.008 0.000 0.845 98 N CB -0.170 38.295 38.487 -0.036 0.000 1.004 98 N HN 0.286 nan 8.380 nan 0.000 0.499 99 L N 1.251 122.488 121.223 0.024 0.000 2.056 99 L HA -0.040 4.304 4.340 0.006 0.000 0.207 99 L C 1.286 178.175 176.870 0.032 0.000 1.078 99 L CA 1.907 56.772 54.840 0.041 0.000 0.749 99 L CB -0.599 41.495 42.059 0.058 0.000 0.901 99 L HN -0.040 nan 8.230 nan 0.000 0.433 100 D N -0.798 119.616 120.400 0.023 0.000 2.144 100 D HA -0.223 4.421 4.640 0.006 0.000 0.199 100 D C 2.003 178.313 176.300 0.016 0.000 0.984 100 D CA 1.087 55.098 54.000 0.019 0.000 0.834 100 D CB -0.128 40.680 40.800 0.014 0.000 0.955 100 D HN 0.512 nan 8.370 nan 0.000 0.465 101 Q N 0.786 120.593 119.800 0.011 0.000 2.050 101 Q HA -0.139 4.204 4.340 0.006 0.000 0.202 101 Q C 2.412 178.419 176.000 0.013 0.000 0.980 101 Q CA 0.900 56.708 55.803 0.008 0.000 0.840 101 Q CB -0.293 28.445 28.738 -0.001 0.000 0.898 101 Q HN 0.331 nan 8.270 nan 0.000 0.424 102 I N 0.396 120.976 120.570 0.017 0.000 2.208 102 I HA -0.276 3.898 4.170 0.006 0.000 0.245 102 I C 2.432 178.571 176.117 0.037 0.000 1.097 102 I CA 0.871 62.188 61.300 0.028 0.000 1.363 102 I CB -0.227 37.796 38.000 0.037 0.000 1.051 102 I HN 0.031 nan 8.210 nan 0.000 0.413 103 V N 0.709 120.645 119.914 0.035 0.000 2.407 103 V HA -0.259 3.865 4.120 0.006 0.000 0.248 103 V C 2.516 178.626 176.094 0.027 0.000 1.055 103 V CA 2.235 64.555 62.300 0.034 0.000 1.049 103 V CB -0.701 31.139 31.823 0.029 0.000 0.662 103 V HN 0.618 nan 8.190 nan 0.000 0.455 104 S N 0.155 115.868 115.700 0.022 0.000 2.496 104 S HA 0.242 4.716 4.470 0.006 0.000 0.224 104 S C 1.119 175.730 174.600 0.019 0.000 0.996 104 S CA 0.412 58.622 58.200 0.017 0.000 0.927 104 S CB -0.281 62.926 63.200 0.013 0.000 0.774 104 S HN 0.553 nan 8.310 nan 0.000 0.524 105 A N 1.901 124.735 122.820 0.024 0.000 2.425 105 A HA 0.380 4.704 4.320 0.006 0.000 0.242 105 A C 0.298 177.902 177.584 0.034 0.000 1.077 105 A CA -0.488 51.565 52.037 0.026 0.000 0.781 105 A CB 0.051 19.068 19.000 0.028 0.000 1.020 105 A HN 0.521 nan 8.150 nan 0.000 0.494 106 K N 1.124 121.543 120.400 0.032 0.000 2.416 106 K HA 0.211 4.535 4.320 0.006 0.000 0.283 106 K C -0.181 176.453 176.600 0.057 0.000 1.037 106 K CA 0.401 56.709 56.287 0.035 0.000 0.995 106 K CB 0.092 32.610 32.500 0.030 0.000 0.938 106 K HN 0.782 nan 8.250 nan 0.000 0.475 107 K N 3.031 123.457 120.400 0.044 0.000 2.607 107 K HA 0.420 4.744 4.320 0.006 0.000 0.287 107 K C -2.989 173.589 176.600 -0.037 0.000 0.996 107 K CA -1.829 54.485 56.287 0.045 0.000 0.876 107 K CB 0.588 33.141 32.500 0.089 0.000 1.496 107 K HN 0.234 nan 8.250 nan 0.000 0.415 108 P HA 0.001 nan 4.420 nan 0.000 0.267 108 P C 0.198 177.440 177.300 -0.097 0.000 1.200 108 P CA -0.300 62.712 63.100 -0.147 0.000 0.772 108 P CB 0.766 32.298 31.700 -0.280 0.000 0.855 109 K N 1.829 122.191 120.400 -0.063 0.000 2.044 109 K HA -0.215 4.109 4.320 0.006 0.000 0.210 109 K C 1.688 178.265 176.600 -0.039 0.000 1.049 109 K CA 1.439 57.702 56.287 -0.040 0.000 0.927 109 K CB -0.405 32.078 32.500 -0.028 0.000 0.713 109 K HN 0.333 nan 8.250 nan 0.000 0.443 110 I N 0.658 121.197 120.570 -0.052 0.000 2.394 110 I HA -0.180 3.994 4.170 0.006 0.000 0.251 110 I C 1.669 177.766 176.117 -0.033 0.000 1.136 110 I CA 1.084 62.362 61.300 -0.037 0.000 1.425 110 I CB -0.103 37.876 38.000 -0.035 0.000 1.079 110 I HN -0.000 nan 8.210 nan 0.000 0.425 111 V N 0.446 120.316 119.914 -0.073 0.000 2.295 111 V HA -0.301 3.822 4.120 0.006 0.000 0.246 111 V C 2.543 178.641 176.094 0.007 0.000 1.049 111 V CA 2.070 64.344 62.300 -0.044 0.000 1.024 111 V CB -0.887 30.854 31.823 -0.136 0.000 0.648 111 V HN 0.478 nan 8.190 nan 0.000 0.447 112 Q N 0.281 120.078 119.800 -0.006 0.000 2.096 112 Q HA -0.251 4.093 4.340 0.006 0.000 0.204 112 Q C 2.123 178.132 176.000 0.015 0.000 0.982 112 Q CA 2.206 58.017 55.803 0.012 0.000 0.850 112 Q CB -0.375 28.365 28.738 0.004 0.000 0.901 112 Q HN 0.607 nan 8.270 nan 0.000 0.422 113 E N 0.145 120.349 120.200 0.007 0.000 2.051 113 E HA -0.150 4.204 4.350 0.006 0.000 0.192 113 E C 1.902 178.514 176.600 0.020 0.000 0.991 113 E CA 1.513 57.919 56.400 0.010 0.000 0.799 113 E CB -0.104 29.598 29.700 0.004 0.000 0.748 113 E HN 0.364 nan 8.360 nan 0.000 0.449 114 R N -0.427 120.090 120.500 0.029 0.000 2.096 114 R HA -0.123 4.221 4.340 0.006 0.000 0.235 114 R C 2.388 178.722 176.300 0.057 0.000 1.127 114 R CA 1.246 57.374 56.100 0.047 0.000 0.968 114 R CB -0.503 29.835 30.300 0.064 0.000 0.861 114 R HN 0.209 nan 8.270 nan 0.000 0.440 115 L N 1.640 122.899 121.223 0.061 0.000 2.017 115 L HA -0.159 4.184 4.340 0.006 0.000 0.208 115 L C 1.699 178.595 176.870 0.043 0.000 1.073 115 L CA 1.853 56.734 54.840 0.068 0.000 0.745 115 L CB -0.391 41.711 42.059 0.072 0.000 0.894 115 L HN 0.115 nan 8.230 nan 0.000 0.432 116 E N -0.347 119.869 120.200 0.028 0.000 2.110 116 E HA -0.298 4.056 4.350 0.006 0.000 0.193 116 E C 2.043 178.643 176.600 -0.000 0.000 0.988 116 E CA 1.416 57.823 56.400 0.011 0.000 0.804 116 E CB -0.143 29.562 29.700 0.009 0.000 0.745 116 E HN 0.626 nan 8.360 nan 0.000 0.458 117 K N 1.227 121.631 120.400 0.007 0.000 2.009 117 K HA -0.176 4.148 4.320 0.006 0.000 0.210 117 K C 2.136 178.726 176.600 -0.017 0.000 1.049 117 K CA 2.009 58.295 56.287 -0.001 0.000 0.929 117 K CB -0.552 31.955 32.500 0.012 0.000 0.714 117 K HN 0.143 nan 8.250 nan 0.000 0.440 118 V N -0.947 118.967 119.914 -0.001 0.000 2.427 118 V HA -0.096 4.028 4.120 0.006 0.000 0.248 118 V C 2.278 178.285 176.094 -0.146 0.000 1.051 118 V CA 1.428 63.714 62.300 -0.023 0.000 1.048 118 V CB -0.652 31.219 31.823 0.079 0.000 0.666 118 V HN 0.343 nan 8.190 nan 0.000 0.456 119 I N 1.235 121.745 120.570 -0.100 0.000 2.252 119 I HA 0.023 4.197 4.170 0.006 0.000 0.245 119 I C 2.099 178.129 176.117 -0.145 0.000 1.102 119 I CA 0.895 62.108 61.300 -0.144 0.000 1.385 119 I CB -0.539 37.431 38.000 -0.049 0.000 1.064 119 I HN 0.442 nan 8.210 nan 0.000 0.414 120 A N 0.000 122.766 122.820 -0.090 0.000 2.254 120 A HA 0.000 4.324 4.320 0.006 0.000 0.244 120 A CA 0.000 51.995 52.037 -0.070 0.000 0.836 120 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486