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 3ofy_1_K DATA FIRST_RESID 12 DATA SEQUENCE RKQVSDGVAH IHASFNNTIV TITDRQGNAL GWATAGGSGF RGSRKSTPFA DATA SEQUENCE AQVAAERCAD AVKEYGIKNL EVMVKGPGPG RESTIRALNA AGFRITNITD DATA SEQUENCE VTPIPHNGCR PPKKRRV 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.323 176.300 0.039 0.000 0.893 12 R CA 0.000 56.173 56.100 0.122 0.000 0.921 12 R CB 0.000 30.348 30.300 0.079 0.000 0.687 13 K N 1.337 121.715 120.400 -0.038 0.000 2.288 13 K HA 0.089 4.409 4.320 -0.000 0.000 0.201 13 K C -0.347 176.197 176.600 -0.093 0.000 1.048 13 K CA 0.400 56.625 56.287 -0.104 0.000 0.956 13 K CB 0.106 32.484 32.500 -0.203 0.000 0.746 13 K HN 0.138 nan 8.250 nan 0.000 0.461 14 Q N 0.308 120.071 119.800 -0.063 0.000 2.890 14 Q HA -0.182 4.158 4.340 -0.000 0.000 0.103 14 Q C 0.562 176.525 176.000 -0.062 0.000 1.527 14 Q CA 0.031 55.825 55.803 -0.016 0.000 0.455 14 Q CB -0.498 28.246 28.738 0.011 0.000 0.640 14 Q HN 0.109 nan 8.270 nan 0.000 0.319 15 V N 0.772 120.647 119.914 -0.066 0.000 2.374 15 V HA -0.161 3.959 4.120 -0.000 0.000 0.241 15 V C 1.515 177.579 176.094 -0.051 0.000 1.034 15 V CA 1.440 63.696 62.300 -0.073 0.000 1.037 15 V CB -0.174 31.604 31.823 -0.076 0.000 0.682 15 V HN 0.978 nan 8.190 nan 0.000 0.463 16 S N -1.578 114.093 115.700 -0.049 0.000 1.467 16 S HA -0.210 4.260 4.470 -0.000 0.000 0.243 16 S C 0.337 174.897 174.600 -0.066 0.000 0.713 16 S CA 1.534 59.701 58.200 -0.056 0.000 1.248 16 S CB -0.942 62.233 63.200 -0.040 0.000 1.485 16 S HN 0.636 nan 8.310 nan 0.000 0.508 17 D N 1.792 122.161 120.400 -0.052 0.000 2.441 17 D HA 0.648 5.288 4.640 -0.000 0.000 0.231 17 D C 0.323 176.600 176.300 -0.039 0.000 1.073 17 D CA 0.828 54.800 54.000 -0.046 0.000 0.850 17 D CB 1.191 41.972 40.800 -0.032 0.000 1.062 17 D HN 0.489 nan 8.370 nan 0.000 0.524 18 G N 0.263 109.038 108.800 -0.042 0.000 3.262 18 G HA2 0.673 4.633 3.960 -0.000 0.000 0.229 18 G HA3 0.673 4.633 3.960 -0.000 0.000 0.229 18 G C -1.187 173.711 174.900 -0.003 0.000 1.280 18 G CA -0.433 44.657 45.100 -0.016 0.000 0.951 18 G HN 0.312 nan 8.290 nan 0.000 0.589 19 V N -0.257 119.672 119.914 0.024 0.000 2.808 19 V HA 0.683 4.803 4.120 -0.000 0.000 0.308 19 V C -0.589 175.528 176.094 0.037 0.000 1.099 19 V CA -0.515 61.786 62.300 0.002 0.000 0.920 19 V CB 1.820 33.633 31.823 -0.017 0.000 1.014 19 V HN 1.257 nan 8.190 nan 0.000 0.425 20 A N 4.012 126.828 122.820 -0.006 0.000 2.267 20 A HA 0.692 5.012 4.320 -0.000 0.000 0.315 20 A C -0.522 177.038 177.584 -0.039 0.000 1.297 20 A CA -0.453 51.617 52.037 0.055 0.000 0.865 20 A CB 0.180 19.245 19.000 0.109 0.000 1.165 20 A HN 0.857 nan 8.150 nan 0.000 0.513 21 H N 2.053 121.176 119.070 0.088 0.000 2.527 21 H HA 0.436 4.992 4.556 -0.000 0.000 0.321 21 H C -1.095 174.276 175.328 0.071 0.000 1.087 21 H CA 0.039 56.130 56.048 0.071 0.000 1.337 21 H CB 1.602 31.407 29.762 0.071 0.000 1.440 21 H HN 0.454 nan 8.280 nan 0.000 0.490 22 I N 2.705 123.377 120.570 0.170 0.000 2.410 22 I HA 0.028 4.198 4.170 -0.000 0.000 0.286 22 I C 0.002 176.185 176.117 0.110 0.000 1.009 22 I CA -0.352 61.016 61.300 0.114 0.000 1.111 22 I CB 0.997 39.026 38.000 0.047 0.000 1.262 22 I HN 0.547 nan 8.210 nan 0.000 0.443 23 H N 6.171 125.249 119.070 0.013 0.000 2.741 23 H HA 0.682 5.237 4.556 0.000 0.000 0.261 23 H C -0.190 175.110 175.328 -0.047 0.000 1.365 23 H CA -0.505 55.531 56.048 -0.021 0.000 1.266 23 H CB 0.670 30.410 29.762 -0.037 0.000 1.485 23 H HN 0.639 nan 8.280 nan 0.000 0.529 24 A N 4.453 127.164 122.820 -0.182 0.000 2.807 24 A HA 0.287 4.607 4.320 -0.000 0.000 0.307 24 A C 0.584 178.019 177.584 -0.248 0.000 1.532 24 A CA -0.078 51.863 52.037 -0.159 0.000 1.215 24 A CB -0.713 18.194 19.000 -0.155 0.000 1.127 24 A HN 0.732 nan 8.150 nan 0.000 0.543 25 S N 1.270 116.894 115.700 -0.126 0.000 2.661 25 S HA 0.494 4.964 4.470 -0.000 0.000 0.265 25 S C 0.699 175.226 174.600 -0.121 0.000 1.225 25 S CA -0.149 57.979 58.200 -0.120 0.000 0.986 25 S CB 0.254 63.495 63.200 0.069 0.000 1.008 25 S HN 0.463 nan 8.310 nan 0.000 0.565 26 F N 1.058 121.008 119.950 0.001 0.000 2.416 26 F HA 0.118 4.645 4.527 -0.000 0.000 0.296 26 F C 1.816 177.619 175.800 0.005 0.000 1.099 26 F CA 0.934 58.934 58.000 -0.001 0.000 1.427 26 F CB -0.008 38.991 39.000 -0.002 0.000 1.079 26 F HN 0.769 nan 8.300 nan 0.000 0.536 27 N N -2.048 116.766 118.700 0.189 0.000 2.197 27 N HA 0.136 4.876 4.740 -0.000 0.000 0.228 27 N C -0.464 175.092 175.510 0.077 0.000 1.212 27 N CA -0.250 52.870 53.050 0.117 0.000 0.883 27 N CB 0.435 38.980 38.487 0.097 0.000 1.107 27 N HN 0.005 nan 8.380 nan 0.000 0.519 28 N N -0.428 118.313 118.700 0.068 0.000 3.043 28 N HA 0.284 5.024 4.740 -0.000 0.000 0.243 28 N C -2.105 173.433 175.510 0.046 0.000 1.347 28 N CA -0.165 52.914 53.050 0.047 0.000 0.896 28 N CB 1.900 40.414 38.487 0.045 0.000 1.501 28 N HN -0.022 nan 8.380 nan 0.000 0.504 29 T N 1.534 116.106 114.554 0.030 0.000 2.893 29 T HA 0.680 5.030 4.350 -0.000 0.000 0.291 29 T C -0.585 174.143 174.700 0.046 0.000 1.028 29 T CA -0.359 61.763 62.100 0.036 0.000 0.995 29 T CB 0.831 69.698 68.868 -0.002 0.000 1.051 29 T HN 0.356 nan 8.240 nan 0.000 0.470 30 I N 2.013 122.629 120.570 0.075 0.000 2.533 30 I HA 0.519 4.689 4.170 -0.000 0.000 0.290 30 I C -1.065 175.108 176.117 0.094 0.000 1.056 30 I CA -1.024 60.309 61.300 0.056 0.000 1.057 30 I CB 2.258 40.244 38.000 -0.023 0.000 1.240 30 I HN 0.277 nan 8.210 nan 0.000 0.423 31 V N 4.632 124.618 119.914 0.119 0.000 2.380 31 V HA 0.388 4.508 4.120 -0.000 0.000 0.286 31 V C -0.302 175.926 176.094 0.224 0.000 1.015 31 V CA -0.390 62.000 62.300 0.149 0.000 0.834 31 V CB 1.562 33.453 31.823 0.113 0.000 1.009 31 V HN 0.712 nan 8.190 nan 0.000 0.428 32 T N 6.368 121.058 114.554 0.227 0.000 2.786 32 T HA 0.559 4.909 4.350 -0.000 0.000 0.283 32 T C -0.158 174.702 174.700 0.267 0.000 0.992 32 T CA -0.299 61.970 62.100 0.282 0.000 0.954 32 T CB 0.818 69.811 68.868 0.208 0.000 0.934 32 T HN 0.358 nan 8.240 nan 0.000 0.440 33 I N 3.390 124.112 120.570 0.254 0.000 2.342 33 I HA 0.446 4.616 4.170 -0.000 0.000 0.291 33 I C 0.715 176.964 176.117 0.220 0.000 1.010 33 I CA -0.386 61.052 61.300 0.230 0.000 1.308 33 I CB 0.638 38.778 38.000 0.232 0.000 1.400 33 I HN 0.531 nan 8.210 nan 0.000 0.488 34 T N 3.956 118.633 114.554 0.206 0.000 2.896 34 T HA 0.403 4.753 4.350 -0.000 0.000 0.297 34 T C -0.651 174.121 174.700 0.120 0.000 1.108 34 T CA -0.686 61.522 62.100 0.180 0.000 1.004 34 T CB 1.718 70.716 68.868 0.217 0.000 1.159 34 T HN 0.693 nan 8.240 nan 0.000 0.499 35 D N 1.600 122.048 120.400 0.080 0.000 2.361 35 D HA 0.101 4.741 4.640 -0.000 0.000 0.239 35 D C 1.431 177.756 176.300 0.042 0.000 1.200 35 D CA -0.553 53.468 54.000 0.034 0.000 0.915 35 D CB 0.492 41.288 40.800 -0.006 0.000 1.170 35 D HN 0.771 nan 8.370 nan 0.000 0.444 36 R N -0.182 120.329 120.500 0.018 0.000 2.355 36 R HA -0.144 4.196 4.340 -0.000 0.000 0.219 36 R C 0.732 177.049 176.300 0.028 0.000 1.107 36 R CA 0.803 56.914 56.100 0.019 0.000 1.021 36 R CB -0.503 29.798 30.300 0.002 0.000 0.852 36 R HN 0.383 nan 8.270 nan 0.000 0.475 37 Q N 0.706 120.522 119.800 0.026 0.000 2.403 37 Q HA 0.088 4.428 4.340 -0.000 0.000 0.203 37 Q C 0.695 176.720 176.000 0.041 0.000 0.932 37 Q CA 0.743 56.560 55.803 0.024 0.000 0.945 37 Q CB 0.763 29.506 28.738 0.008 0.000 1.045 37 Q HN 0.656 nan 8.270 nan 0.000 0.511 38 G N 2.768 111.611 108.800 0.072 0.000 2.314 38 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.292 38 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.292 38 G C -0.290 174.646 174.900 0.060 0.000 1.059 38 G CA 0.257 45.411 45.100 0.091 0.000 0.982 38 G HN 0.285 nan 8.290 nan 0.000 0.505 39 N N 0.053 118.792 118.700 0.066 0.000 2.399 39 N HA 0.628 5.368 4.740 -0.000 0.000 0.284 39 N C 0.490 176.050 175.510 0.083 0.000 1.025 39 N CA 0.257 53.339 53.050 0.053 0.000 0.885 39 N CB 1.622 40.124 38.487 0.026 0.000 1.339 39 N HN 0.723 nan 8.380 nan 0.000 0.487 40 A N 3.353 126.231 122.820 0.096 0.000 2.555 40 A HA 0.169 4.489 4.320 -0.000 0.000 0.233 40 A C 0.828 178.517 177.584 0.174 0.000 1.060 40 A CA 0.562 52.686 52.037 0.146 0.000 0.759 40 A CB 0.275 19.369 19.000 0.157 0.000 0.995 40 A HN 0.801 nan 8.150 nan 0.000 0.506 41 L N 1.333 122.690 121.223 0.223 0.000 2.769 41 L HA 0.445 4.785 4.340 -0.000 0.000 0.175 41 L C 1.057 178.044 176.870 0.196 0.000 1.099 41 L CA 0.493 55.522 54.840 0.316 0.000 0.876 41 L CB 0.160 42.438 42.059 0.366 0.000 1.498 41 L HN 0.822 nan 8.230 nan 0.000 0.499 42 G N -0.430 108.456 108.800 0.144 0.000 2.746 42 G HA2 0.497 4.457 3.960 -0.000 0.000 0.297 42 G HA3 0.497 4.457 3.960 -0.000 0.000 0.297 42 G C -2.185 172.790 174.900 0.124 0.000 1.426 42 G CA -0.387 44.720 45.100 0.011 0.000 0.989 42 G HN 0.180 nan 8.290 nan 0.000 0.520 43 W N 0.541 121.865 121.300 0.040 0.000 2.962 43 W HA 0.848 5.508 4.660 0.000 0.000 0.341 43 W C -0.859 175.673 176.519 0.021 0.000 1.155 43 W CA -1.329 56.038 57.345 0.037 0.000 1.165 43 W CB 1.782 31.260 29.460 0.030 0.000 1.435 43 W HN 1.199 nan 8.180 nan 0.000 0.546 44 A N 1.729 124.882 122.820 0.555 0.000 2.604 44 A HA 0.792 5.112 4.320 -0.000 0.000 0.295 44 A C -0.727 177.068 177.584 0.352 0.000 1.067 44 A CA -0.309 51.980 52.037 0.421 0.000 0.683 44 A CB 1.610 20.692 19.000 0.137 0.000 1.281 44 A HN 0.943 nan 8.150 nan 0.000 0.407 45 T N -2.105 112.625 114.554 0.293 0.000 2.838 45 T HA 0.721 5.071 4.350 -0.000 0.000 0.292 45 T C 1.064 175.838 174.700 0.123 0.000 1.113 45 T CA 0.259 62.454 62.100 0.159 0.000 1.008 45 T CB 1.307 70.238 68.868 0.105 0.000 1.259 45 T HN 1.889 nan 8.240 nan 0.000 0.520 46 A N 0.807 123.671 122.820 0.074 0.000 1.858 46 A HA 0.241 4.561 4.320 -0.000 0.000 0.216 46 A C 2.410 180.103 177.584 0.183 0.000 1.190 46 A CA 2.010 54.090 52.037 0.071 0.000 0.617 46 A CB -1.741 17.256 19.000 -0.006 0.000 0.827 46 A HN 1.290 nan 8.150 nan 0.000 0.443 47 G N -0.811 108.068 108.800 0.133 0.000 2.450 47 G HA2 0.023 3.983 3.960 -0.000 0.000 0.220 47 G HA3 0.023 3.983 3.960 -0.000 0.000 0.220 47 G C 1.342 176.317 174.900 0.126 0.000 1.130 47 G CA 1.222 46.399 45.100 0.128 0.000 0.760 47 G HN 0.789 nan 8.290 nan 0.000 0.557 48 G N -0.292 108.595 108.800 0.145 0.000 2.813 48 G HA2 0.160 4.120 3.960 -0.000 0.000 0.209 48 G HA3 0.160 4.120 3.960 -0.000 0.000 0.209 48 G C 1.374 176.341 174.900 0.111 0.000 1.150 48 G CA 0.783 45.968 45.100 0.143 0.000 0.785 48 G HN 0.366 nan 8.290 nan 0.000 0.535 49 S N 0.234 116.028 115.700 0.157 0.000 2.614 49 S HA 0.412 4.882 4.470 -0.000 0.000 0.230 49 S C 1.237 175.827 174.600 -0.017 0.000 0.952 49 S CA 0.207 58.499 58.200 0.152 0.000 0.949 49 S CB 0.250 63.626 63.200 0.293 0.000 0.786 49 S HN 1.052 nan 8.310 nan 0.000 0.478 50 G N 1.709 110.462 108.800 -0.079 0.000 2.417 50 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.291 50 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.291 50 G C -0.506 173.991 174.900 -0.671 0.000 1.094 50 G CA -0.421 44.497 45.100 -0.304 0.000 1.146 50 G HN 0.385 nan 8.290 nan 0.000 0.519 51 F N 0.188 120.134 119.950 -0.008 0.000 2.596 51 F HA 0.745 5.272 4.527 -0.000 0.000 0.311 51 F C 0.180 175.984 175.800 0.006 0.000 1.116 51 F CA -1.091 56.907 58.000 -0.004 0.000 0.957 51 F CB 1.983 40.970 39.000 -0.021 0.000 1.250 51 F HN 0.115 nan 8.300 nan 0.000 0.444 52 R N 1.336 121.940 120.500 0.172 0.000 2.628 52 R HA 0.714 5.054 4.340 -0.000 0.000 0.288 52 R C 0.561 176.919 176.300 0.098 0.000 0.980 52 R CA -0.432 55.730 56.100 0.104 0.000 0.891 52 R CB 1.209 31.543 30.300 0.056 0.000 1.188 52 R HN 0.832 nan 8.270 nan 0.000 0.450 53 G N 1.612 110.459 108.800 0.077 0.000 2.620 53 G HA2 -0.457 3.503 3.960 -0.000 0.000 0.315 53 G HA3 -0.457 3.503 3.960 -0.000 0.000 0.315 53 G C 1.064 176.006 174.900 0.069 0.000 1.179 53 G CA 1.227 46.365 45.100 0.063 0.000 0.971 53 G HN 0.655 nan 8.290 nan 0.000 0.544 54 S N 0.886 116.626 115.700 0.067 0.000 2.353 54 S HA -0.155 4.315 4.470 -0.000 0.000 0.222 54 S C 2.210 176.854 174.600 0.073 0.000 1.035 54 S CA 2.222 60.460 58.200 0.063 0.000 1.025 54 S CB -0.383 62.852 63.200 0.058 0.000 0.902 54 S HN 0.755 nan 8.310 nan 0.000 0.440 55 R N 1.789 122.354 120.500 0.109 0.000 2.096 55 R HA 0.145 4.485 4.340 -0.000 0.000 0.235 55 R C 2.311 178.628 176.300 0.028 0.000 1.127 55 R CA 1.399 57.570 56.100 0.119 0.000 0.968 55 R CB -0.671 29.812 30.300 0.306 0.000 0.861 55 R HN 0.570 nan 8.270 nan 0.000 0.440 56 K N 0.715 121.166 120.400 0.086 0.000 2.077 56 K HA -0.160 4.160 4.320 -0.000 0.000 0.213 56 K C 0.787 177.375 176.600 -0.020 0.000 1.051 56 K CA 2.037 58.353 56.287 0.048 0.000 0.929 56 K CB -0.127 32.421 32.500 0.080 0.000 0.715 56 K HN 0.341 nan 8.250 nan 0.000 0.451 57 S N 0.173 115.879 115.700 0.011 0.000 2.677 57 S HA 0.041 4.511 4.470 -0.000 0.000 0.246 57 S C 0.082 174.683 174.600 0.002 0.000 1.005 57 S CA -0.294 57.916 58.200 0.017 0.000 1.062 57 S CB -0.097 63.140 63.200 0.062 0.000 0.778 57 S HN 0.328 nan 8.310 nan 0.000 0.461 58 T N -1.050 113.478 114.554 -0.043 0.000 2.859 58 T HA 0.481 4.831 4.350 -0.000 0.000 0.281 58 T C -1.882 172.782 174.700 -0.059 0.000 1.005 58 T CA -2.123 59.960 62.100 -0.029 0.000 1.025 58 T CB 1.766 70.632 68.868 -0.003 0.000 0.977 58 T HN -0.109 nan 8.240 nan 0.000 0.458 59 P HA -0.138 nan 4.420 nan 0.000 0.216 59 P C 1.285 178.584 177.300 -0.001 0.000 1.150 59 P CA 0.914 64.010 63.100 -0.007 0.000 0.843 59 P CB -0.102 31.613 31.700 0.024 0.000 0.787 60 F N 1.269 121.147 119.950 -0.121 0.000 2.365 60 F HA 0.098 4.625 4.527 -0.000 0.000 0.300 60 F C 2.065 177.703 175.800 -0.271 0.000 1.090 60 F CA 0.862 58.779 58.000 -0.139 0.000 1.408 60 F CB -0.796 38.148 39.000 -0.095 0.000 1.060 60 F HN -0.109 nan 8.300 nan 0.000 0.534 61 A N -0.354 122.115 122.820 -0.585 0.000 2.169 61 A HA 0.349 4.669 4.320 -0.000 0.000 0.212 61 A C 2.190 179.437 177.584 -0.561 0.000 1.153 61 A CA 0.940 52.370 52.037 -1.011 0.000 0.756 61 A CB -1.027 17.421 19.000 -0.921 0.000 0.813 61 A HN 0.430 nan 8.150 nan 0.000 0.471 62 A N 0.374 123.003 122.820 -0.319 0.000 1.881 62 A HA -0.027 4.293 4.320 -0.000 0.000 0.210 62 A C 2.156 179.650 177.584 -0.151 0.000 1.239 62 A CA 1.093 53.026 52.037 -0.174 0.000 0.629 62 A CB -0.656 18.285 19.000 -0.098 0.000 0.906 62 A HN 0.624 nan 8.150 nan 0.000 0.460 63 Q N 0.765 120.483 119.800 -0.136 0.000 2.135 63 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 63 Q C 1.710 177.637 176.000 -0.122 0.000 0.981 63 Q CA 2.538 58.287 55.803 -0.091 0.000 0.856 63 Q CB -1.047 27.682 28.738 -0.016 0.000 0.902 63 Q HN 0.679 nan 8.270 nan 0.000 0.425 64 V N -1.784 117.989 119.914 -0.236 0.000 2.626 64 V HA -0.021 4.099 4.120 -0.000 0.000 0.252 64 V C 2.194 178.234 176.094 -0.089 0.000 1.067 64 V CA 1.494 63.677 62.300 -0.194 0.000 1.081 64 V CB -0.803 30.816 31.823 -0.339 0.000 0.686 64 V HN 0.434 nan 8.190 nan 0.000 0.468 65 A N 0.062 122.826 122.820 -0.094 0.000 1.984 65 A HA 0.524 4.844 4.320 -0.000 0.000 0.214 65 A C 2.369 179.948 177.584 -0.009 0.000 1.173 65 A CA 1.280 53.307 52.037 -0.016 0.000 0.673 65 A CB -0.571 18.428 19.000 -0.001 0.000 0.830 65 A HN 0.799 nan 8.150 nan 0.000 0.453 66 A N 0.191 122.986 122.820 -0.042 0.000 1.841 66 A HA -0.138 4.182 4.320 -0.000 0.000 0.214 66 A C 1.963 179.493 177.584 -0.090 0.000 1.195 66 A CA 1.780 53.788 52.037 -0.048 0.000 0.611 66 A CB -0.659 18.302 19.000 -0.066 0.000 0.835 66 A HN 0.559 nan 8.150 nan 0.000 0.443 67 E N -0.473 119.662 120.200 -0.109 0.000 2.058 67 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 67 E C 2.148 178.700 176.600 -0.081 0.000 0.997 67 E CA 1.217 57.539 56.400 -0.129 0.000 0.801 67 E CB -0.134 29.510 29.700 -0.093 0.000 0.746 67 E HN 0.488 nan 8.360 nan 0.000 0.450 68 R N -0.508 119.964 120.500 -0.047 0.000 2.377 68 R HA -0.058 4.282 4.340 -0.000 0.000 0.207 68 R C 0.305 176.592 176.300 -0.022 0.000 1.075 68 R CA 0.551 56.635 56.100 -0.026 0.000 1.035 68 R CB -0.415 29.881 30.300 -0.005 0.000 0.857 68 R HN 0.188 nan 8.270 nan 0.000 0.475 69 C N -0.338 118.951 119.300 -0.019 0.000 2.508 69 C HA 0.667 5.127 4.460 -0.000 0.000 0.330 69 C C 0.696 175.701 174.990 0.025 0.000 1.435 69 C CA 0.246 59.272 59.018 0.013 0.000 1.712 69 C CB -0.175 27.606 27.740 0.067 0.000 2.741 69 C HN 0.539 nan 8.230 nan 0.000 0.562 70 A N 0.045 122.874 122.820 0.015 0.000 2.431 70 A HA 0.138 4.458 4.320 -0.000 0.000 0.149 70 A C 1.212 178.836 177.584 0.066 0.000 1.903 70 A CA 0.359 52.461 52.037 0.108 0.000 1.329 70 A CB -0.624 18.360 19.000 -0.028 0.000 1.467 70 A HN 0.392 nan 8.150 nan 0.000 0.352 71 D N 0.780 121.181 120.400 0.000 0.000 2.310 71 D HA 0.216 4.856 4.640 -0.000 0.000 0.212 71 D C 1.171 177.459 176.300 -0.020 0.000 0.965 71 D CA 1.710 55.706 54.000 -0.006 0.000 0.879 71 D CB 0.198 40.986 40.800 -0.019 0.000 0.921 71 D HN 0.649 nan 8.370 nan 0.000 0.510 72 A N -0.570 122.226 122.820 -0.040 0.000 2.573 72 A HA 0.361 4.681 4.320 -0.000 0.000 0.269 72 A C 0.844 178.359 177.584 -0.116 0.000 0.901 72 A CA -0.033 51.958 52.037 -0.078 0.000 1.066 72 A CB 0.118 19.062 19.000 -0.094 0.000 1.221 72 A HN 0.088 nan 8.150 nan 0.000 0.483 73 V N -3.205 116.662 119.914 -0.078 0.000 3.332 73 V HA 0.370 4.490 4.120 -0.000 0.000 0.263 73 V C 1.080 177.113 176.094 -0.102 0.000 1.562 73 V CA 1.144 63.378 62.300 -0.110 0.000 1.040 73 V CB -0.223 31.591 31.823 -0.015 0.000 0.857 73 V HN 0.238 nan 8.190 nan 0.000 0.428 74 K N 0.938 121.342 120.400 0.007 0.000 2.546 74 K HA 0.111 4.431 4.320 -0.000 0.000 0.198 74 K C 0.843 177.420 176.600 -0.039 0.000 1.028 74 K CA 0.269 56.568 56.287 0.020 0.000 1.150 74 K CB 0.120 32.705 32.500 0.142 0.000 0.876 74 K HN 0.503 nan 8.250 nan 0.000 0.508 75 E N 0.082 120.203 120.200 -0.132 0.000 2.485 75 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 75 E C -0.038 176.535 176.600 -0.045 0.000 1.098 75 E CA 0.392 56.725 56.400 -0.111 0.000 0.878 75 E CB -0.046 29.559 29.700 -0.158 0.000 0.939 75 E HN 0.359 nan 8.360 nan 0.000 0.503 76 Y N 0.419 120.704 120.300 -0.024 0.000 2.493 76 Y HA 0.305 4.855 4.550 -0.000 0.000 0.275 76 Y C 1.458 177.327 175.900 -0.051 0.000 1.183 76 Y CA -0.796 57.284 58.100 -0.033 0.000 1.258 76 Y CB -0.114 38.327 38.460 -0.032 0.000 1.108 76 Y HN 0.083 nan 8.280 nan 0.000 0.521 77 G N 2.203 111.050 108.800 0.079 0.000 2.393 77 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.299 77 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.299 77 G C 0.224 175.104 174.900 -0.034 0.000 0.990 77 G CA 0.383 45.490 45.100 0.012 0.000 1.118 77 G HN 0.343 nan 8.290 nan 0.000 0.513 78 I N -1.987 118.527 120.570 -0.095 0.000 2.379 78 I HA 0.425 4.595 4.170 -0.000 0.000 0.290 78 I C 0.825 176.782 176.117 -0.266 0.000 1.063 78 I CA -0.717 60.477 61.300 -0.177 0.000 1.351 78 I CB 0.983 38.842 38.000 -0.236 0.000 1.410 78 I HN -0.058 nan 8.210 nan 0.000 0.505 79 K N 4.507 124.807 120.400 -0.165 0.000 2.019 79 K HA 0.088 4.408 4.320 -0.000 0.000 0.209 79 K C 0.149 176.664 176.600 -0.142 0.000 1.032 79 K CA 1.018 57.227 56.287 -0.131 0.000 0.947 79 K CB 0.069 32.529 32.500 -0.067 0.000 0.757 79 K HN 0.670 nan 8.250 nan 0.000 0.444 80 N N 1.867 120.507 118.700 -0.100 0.000 2.372 80 N HA 0.254 4.994 4.740 -0.000 0.000 0.285 80 N C -0.580 174.894 175.510 -0.060 0.000 1.008 80 N CA -0.425 52.589 53.050 -0.060 0.000 0.880 80 N CB 1.605 40.076 38.487 -0.028 0.000 1.239 80 N HN 0.051 nan 8.380 nan 0.000 0.484 81 L N -0.898 120.307 121.223 -0.030 0.000 2.381 81 L HA 0.688 5.028 4.340 -0.000 0.000 0.268 81 L C 0.105 176.986 176.870 0.019 0.000 0.997 81 L CA -0.890 53.947 54.840 -0.005 0.000 0.818 81 L CB 1.833 43.900 42.059 0.014 0.000 1.310 81 L HN 0.395 nan 8.230 nan 0.000 0.416 82 E N 2.284 122.481 120.200 -0.005 0.000 2.277 82 E HA 0.526 4.876 4.350 -0.000 0.000 0.274 82 E C -0.704 175.873 176.600 -0.038 0.000 1.022 82 E CA -0.756 55.635 56.400 -0.016 0.000 0.853 82 E CB 2.468 32.151 29.700 -0.028 0.000 1.086 82 E HN 0.463 nan 8.360 nan 0.000 0.397 83 V N 2.054 121.949 119.914 -0.033 0.000 2.427 83 V HA 0.385 4.505 4.120 -0.000 0.000 0.286 83 V C 0.232 176.280 176.094 -0.078 0.000 1.034 83 V CA -0.618 61.655 62.300 -0.045 0.000 0.893 83 V CB 0.724 32.541 31.823 -0.010 0.000 0.982 83 V HN 0.663 nan 8.190 nan 0.000 0.452 84 M N 4.760 124.286 119.600 -0.124 0.000 2.053 84 M HA 0.488 4.968 4.480 -0.000 0.000 0.297 84 M C -1.088 175.202 176.300 -0.016 0.000 0.921 84 M CA -0.337 54.905 55.300 -0.097 0.000 0.918 84 M CB 1.956 34.435 32.600 -0.202 0.000 1.499 84 M HN 0.446 nan 8.290 nan 0.000 0.422 85 V N 3.948 123.856 119.914 -0.010 0.000 2.612 85 V HA 0.636 4.756 4.120 -0.000 0.000 0.301 85 V C -0.401 175.678 176.094 -0.024 0.000 1.046 85 V CA -0.496 61.797 62.300 -0.012 0.000 0.946 85 V CB 2.110 33.917 31.823 -0.027 0.000 1.003 85 V HN 0.823 nan 8.190 nan 0.000 0.459 86 K N 2.169 122.531 120.400 -0.062 0.000 2.557 86 K HA 0.790 5.110 4.320 -0.000 0.000 0.257 86 K C -0.275 176.201 176.600 -0.207 0.000 0.933 86 K CA -0.326 55.896 56.287 -0.109 0.000 0.820 86 K CB 2.001 34.450 32.500 -0.085 0.000 1.330 86 K HN 1.320 nan 8.250 nan 0.000 0.432 87 G N 1.640 110.317 108.800 -0.206 0.000 2.610 87 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.304 87 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.304 87 G C -3.143 171.586 174.900 -0.285 0.000 1.309 87 G CA -0.347 44.581 45.100 -0.286 0.000 0.906 87 G HN 0.619 nan 8.290 nan 0.000 0.521 88 P HA 0.746 nan 4.420 nan 0.000 0.349 88 P C 0.686 177.728 177.300 -0.429 0.000 1.165 88 P CA 1.264 64.125 63.100 -0.399 0.000 0.767 88 P CB 1.205 32.633 31.700 -0.453 0.000 1.623 89 G N -0.483 108.151 108.800 -0.277 0.000 2.796 89 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.571 89 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.571 89 G C -2.066 172.814 174.900 -0.034 0.000 1.370 89 G CA -0.196 44.857 45.100 -0.079 0.000 0.856 89 G HN 0.473 nan 8.290 nan 0.000 0.538 90 P HA -0.173 nan 4.420 nan 0.000 0.207 90 P C 2.215 179.498 177.300 -0.027 0.000 0.926 90 P CA 2.632 65.730 63.100 -0.004 0.000 0.982 90 P CB -0.890 30.806 31.700 -0.007 0.000 0.686 91 G N 0.202 108.980 108.800 -0.037 0.000 3.086 91 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.290 91 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.290 91 G C 1.347 176.226 174.900 -0.035 0.000 1.055 91 G CA 2.763 47.840 45.100 -0.038 0.000 0.824 91 G HN 0.479 nan 8.290 nan 0.000 0.953 92 R N -0.096 120.376 120.500 -0.048 0.000 3.449 92 R HA -0.318 4.022 4.340 -0.000 0.000 0.598 92 R C 2.466 178.748 176.300 -0.029 0.000 0.241 92 R CA 3.008 59.080 56.100 -0.046 0.000 1.827 92 R CB -1.494 28.777 30.300 -0.048 0.000 0.813 92 R HN 0.822 nan 8.270 nan 0.000 0.632 93 E N -0.193 119.994 120.200 -0.022 0.000 2.285 93 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 93 E C 1.726 178.319 176.600 -0.012 0.000 0.997 93 E CA 1.139 57.530 56.400 -0.015 0.000 0.845 93 E CB -0.182 29.512 29.700 -0.011 0.000 0.782 93 E HN 0.434 nan 8.360 nan 0.000 0.491 94 S N 1.016 116.709 115.700 -0.011 0.000 2.365 94 S HA -0.316 4.154 4.470 -0.000 0.000 0.221 94 S C 2.268 176.859 174.600 -0.014 0.000 1.037 94 S CA 2.651 60.847 58.200 -0.007 0.000 1.060 94 S CB -1.100 62.097 63.200 -0.005 0.000 0.974 94 S HN 0.546 nan 8.310 nan 0.000 0.427 95 T N 1.641 116.181 114.554 -0.023 0.000 2.653 95 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 95 T C 1.809 176.489 174.700 -0.035 0.000 1.035 95 T CA 2.093 64.174 62.100 -0.032 0.000 1.154 95 T CB -0.902 67.951 68.868 -0.026 0.000 0.862 95 T HN 0.559 nan 8.240 nan 0.000 0.441 96 I N 0.297 120.853 120.570 -0.023 0.000 2.163 96 I HA -0.192 3.978 4.170 -0.000 0.000 0.243 96 I C 3.031 179.133 176.117 -0.025 0.000 1.085 96 I CA 1.530 62.818 61.300 -0.020 0.000 1.347 96 I CB -0.692 37.304 38.000 -0.007 0.000 1.044 96 I HN 0.216 nan 8.210 nan 0.000 0.408 97 R N 1.157 121.647 120.500 -0.018 0.000 2.154 97 R HA -0.274 4.066 4.340 -0.000 0.000 0.236 97 R C 2.494 178.776 176.300 -0.029 0.000 1.121 97 R CA 2.330 58.421 56.100 -0.015 0.000 0.915 97 R CB -0.791 29.505 30.300 -0.005 0.000 0.856 97 R HN 0.473 nan 8.270 nan 0.000 0.431 98 A N 0.664 123.462 122.820 -0.037 0.000 1.986 98 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 98 A C 2.093 179.603 177.584 -0.124 0.000 1.171 98 A CA 1.268 53.270 52.037 -0.059 0.000 0.640 98 A CB -0.437 18.531 19.000 -0.053 0.000 0.811 98 A HN 0.271 nan 8.150 nan 0.000 0.451 99 L N 0.154 121.295 121.223 -0.137 0.000 2.027 99 L HA -0.141 4.199 4.340 -0.000 0.000 0.206 99 L C 2.212 178.971 176.870 -0.186 0.000 1.074 99 L CA 2.285 56.980 54.840 -0.242 0.000 0.745 99 L CB -0.668 41.306 42.059 -0.141 0.000 0.898 99 L HN 0.555 nan 8.230 nan 0.000 0.433 100 N N -0.247 118.421 118.700 -0.054 0.000 2.061 100 N HA -0.230 4.510 4.740 -0.000 0.000 0.193 100 N C 1.833 177.340 175.510 -0.004 0.000 1.030 100 N CA 1.902 54.956 53.050 0.007 0.000 0.856 100 N CB -0.311 38.184 38.487 0.014 0.000 1.023 100 N HN 0.406 nan 8.380 nan 0.000 0.424 101 A N 0.540 123.341 122.820 -0.032 0.000 1.884 101 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 101 A C 2.425 179.994 177.584 -0.025 0.000 1.197 101 A CA 2.522 54.546 52.037 -0.022 0.000 0.637 101 A CB -1.622 17.363 19.000 -0.026 0.000 0.827 101 A HN 0.531 nan 8.150 nan 0.000 0.450 102 A N -2.506 120.262 122.820 -0.087 0.000 2.032 102 A HA 0.210 4.530 4.320 -0.000 0.000 0.221 102 A C 2.179 179.794 177.584 0.053 0.000 1.165 102 A CA 2.345 54.335 52.037 -0.079 0.000 0.645 102 A CB -0.770 18.064 19.000 -0.276 0.000 0.807 102 A HN 1.923 nan 8.150 nan 0.000 0.453 103 G N -3.186 105.681 108.800 0.111 0.000 3.345 103 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.199 103 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.199 103 G C 0.058 175.128 174.900 0.285 0.000 1.057 103 G CA -0.245 44.966 45.100 0.185 0.000 0.865 103 G HN 0.282 nan 8.290 nan 0.000 0.449 104 F N 3.041 122.998 119.950 0.011 0.000 2.452 104 F HA 0.148 4.675 4.527 -0.000 0.000 0.403 104 F C 1.334 177.139 175.800 0.009 0.000 0.972 104 F CA -0.130 57.877 58.000 0.012 0.000 1.194 104 F CB 0.288 39.296 39.000 0.013 0.000 0.908 104 F HN 0.065 nan 8.300 nan 0.000 0.555 105 R N 5.336 125.914 120.500 0.131 0.000 2.248 105 R HA 0.221 4.561 4.340 -0.000 0.000 0.328 105 R C -0.272 176.074 176.300 0.076 0.000 1.067 105 R CA -0.436 55.710 56.100 0.076 0.000 0.924 105 R CB 0.184 30.500 30.300 0.028 0.000 1.013 105 R HN 0.775 nan 8.270 nan 0.000 0.454 106 I N 5.508 126.121 120.570 0.073 0.000 2.311 106 I HA 0.002 4.172 4.170 -0.000 0.000 0.297 106 I C 0.611 176.748 176.117 0.033 0.000 1.131 106 I CA 0.193 61.528 61.300 0.059 0.000 1.289 106 I CB 0.747 38.777 38.000 0.051 0.000 1.446 106 I HN 0.584 nan 8.210 nan 0.000 0.524 107 T N 5.539 120.108 114.554 0.025 0.000 2.735 107 T HA -0.035 4.315 4.350 -0.000 0.000 0.256 107 T C 0.539 175.243 174.700 0.007 0.000 1.042 107 T CA 1.027 63.134 62.100 0.011 0.000 1.147 107 T CB -0.104 68.766 68.868 0.003 0.000 0.865 107 T HN 0.656 nan 8.240 nan 0.000 0.421 108 N N 0.041 118.743 118.700 0.003 0.000 2.369 108 N HA 0.335 5.075 4.740 -0.000 0.000 0.287 108 N C -1.919 173.586 175.510 -0.007 0.000 1.067 108 N CA -0.479 52.569 53.050 -0.003 0.000 0.888 108 N CB 1.073 39.555 38.487 -0.008 0.000 1.616 108 N HN 0.096 nan 8.380 nan 0.000 0.482 109 I N 2.790 123.356 120.570 -0.007 0.000 2.390 109 I HA 0.282 4.452 4.170 -0.000 0.000 0.283 109 I C -0.143 175.966 176.117 -0.013 0.000 1.016 109 I CA -0.569 60.725 61.300 -0.011 0.000 1.151 109 I CB 1.471 39.467 38.000 -0.006 0.000 1.293 109 I HN 0.596 nan 8.210 nan 0.000 0.458 110 T N 0.976 115.519 114.554 -0.019 0.000 2.855 110 T HA 0.381 4.731 4.350 -0.000 0.000 0.281 110 T C -0.682 174.009 174.700 -0.014 0.000 1.007 110 T CA -0.827 61.265 62.100 -0.014 0.000 1.009 110 T CB 2.613 71.473 68.868 -0.013 0.000 0.983 110 T HN 0.369 nan 8.240 nan 0.000 0.455 111 D N 2.547 122.941 120.400 -0.010 0.000 2.414 111 D HA 0.311 4.951 4.640 -0.000 0.000 0.232 111 D C 0.191 176.488 176.300 -0.006 0.000 1.070 111 D CA -0.634 53.359 54.000 -0.013 0.000 0.839 111 D CB 1.562 42.351 40.800 -0.019 0.000 1.079 111 D HN 0.556 nan 8.370 nan 0.000 0.521 112 V N 1.510 121.423 119.914 -0.000 0.000 2.737 112 V HA 0.338 4.458 4.120 -0.000 0.000 0.320 112 V C 0.334 176.425 176.094 -0.005 0.000 1.174 112 V CA -0.687 61.619 62.300 0.010 0.000 1.355 112 V CB -0.006 31.837 31.823 0.034 0.000 1.558 112 V HN 0.341 nan 8.190 nan 0.000 0.618 113 T N 5.138 119.677 114.554 -0.026 0.000 2.779 113 T HA 0.319 4.669 4.350 -0.000 0.000 0.296 113 T C -2.042 172.643 174.700 -0.025 0.000 0.938 113 T CA -0.328 61.743 62.100 -0.048 0.000 1.119 113 T CB 0.855 69.681 68.868 -0.070 0.000 0.891 113 T HN 0.536 nan 8.240 nan 0.000 0.526 114 P HA 0.161 nan 4.420 nan 0.000 0.262 114 P C -0.616 176.688 177.300 0.007 0.000 1.199 114 P CA -0.015 63.087 63.100 0.004 0.000 0.763 114 P CB 0.486 32.187 31.700 0.002 0.000 0.790 115 I N 5.762 126.348 120.570 0.026 0.000 2.623 115 I HA 0.245 4.415 4.170 -0.000 0.000 0.275 115 I C -2.217 173.931 176.117 0.052 0.000 1.108 115 I CA -2.702 58.605 61.300 0.012 0.000 1.120 115 I CB 1.774 39.759 38.000 -0.025 0.000 1.249 115 I HN 0.173 nan 8.210 nan 0.000 0.500 116 P HA 0.116 nan 4.420 nan 0.000 0.268 116 P C -0.484 176.904 177.300 0.146 0.000 1.204 116 P CA 0.099 63.284 63.100 0.140 0.000 0.768 116 P CB 0.489 32.234 31.700 0.076 0.000 0.842 117 H N 1.548 120.620 119.070 0.003 0.000 2.933 117 H HA 0.159 4.715 4.556 -0.000 0.000 0.306 117 H C 0.079 175.409 175.328 0.003 0.000 1.142 117 H CA -0.143 55.906 56.048 0.003 0.000 1.193 117 H CB -1.480 28.284 29.762 0.002 0.000 1.330 117 H HN 0.520 nan 8.280 nan 0.000 0.585 118 N N -0.688 118.069 118.700 0.094 0.000 2.846 118 N HA -0.116 4.624 4.740 -0.000 0.000 0.262 118 N C 0.493 176.033 175.510 0.051 0.000 1.137 118 N CA 0.040 53.123 53.050 0.056 0.000 0.666 118 N CB -0.745 37.768 38.487 0.043 0.000 0.945 118 N HN 0.636 nan 8.380 nan 0.000 0.567 119 G N -0.171 108.656 108.800 0.045 0.000 2.754 119 G HA2 0.282 4.242 3.960 -0.000 0.000 0.210 119 G HA3 0.282 4.242 3.960 -0.000 0.000 0.210 119 G C 0.523 175.437 174.900 0.023 0.000 2.092 119 G CA 0.259 45.378 45.100 0.032 0.000 0.766 119 G HN 0.503 nan 8.290 nan 0.000 0.745 120 C N 0.904 120.217 119.300 0.021 0.000 2.649 120 C HA 0.504 4.964 4.460 -0.000 0.000 0.377 120 C C 0.923 175.924 174.990 0.017 0.000 1.321 120 C CA -0.540 58.488 59.018 0.017 0.000 2.368 120 C CB -0.082 27.668 27.740 0.016 0.000 2.597 120 C HN 0.415 nan 8.230 nan 0.000 0.678 121 R N 1.247 121.755 120.500 0.014 0.000 2.490 121 R HA 0.396 4.736 4.340 -0.000 0.000 0.278 121 R C -2.182 174.127 176.300 0.015 0.000 1.069 121 R CA -0.627 55.481 56.100 0.013 0.000 1.080 121 R CB 0.157 30.463 30.300 0.010 0.000 1.030 121 R HN 0.573 nan 8.270 nan 0.000 0.491 122 P HA 0.217 nan 4.420 nan 0.000 0.279 122 P C -2.445 174.863 177.300 0.014 0.000 1.252 122 P CA -1.354 61.756 63.100 0.017 0.000 0.811 122 P CB 0.010 31.721 31.700 0.018 0.000 1.035 123 P HA 0.026 nan 4.420 nan 0.000 0.264 123 P C 0.656 177.960 177.300 0.007 0.000 1.193 123 P CA -0.090 63.016 63.100 0.011 0.000 0.763 123 P CB 1.138 32.846 31.700 0.013 0.000 0.810 124 K N 3.701 124.104 120.400 0.004 0.000 2.001 124 K HA -0.234 4.086 4.320 -0.000 0.000 0.214 124 K C 0.878 177.477 176.600 -0.001 0.000 1.050 124 K CA 1.723 58.011 56.287 0.001 0.000 0.934 124 K CB -0.125 32.375 32.500 0.001 0.000 0.718 124 K HN 0.400 nan 8.250 nan 0.000 0.443 125 K N -0.781 119.618 120.400 -0.001 0.000 2.102 125 K HA -0.260 4.060 4.320 -0.000 0.000 0.126 125 K C -0.385 176.210 176.600 -0.009 0.000 1.412 125 K CA 1.761 58.046 56.287 -0.004 0.000 0.569 125 K CB -0.961 31.538 32.500 -0.003 0.000 0.531 125 K HN 0.294 nan 8.250 nan 0.000 0.961 126 R N 1.639 122.131 120.500 -0.015 0.000 2.416 126 R HA -0.179 4.161 4.340 -0.000 0.000 0.278 126 R C 0.588 176.877 176.300 -0.017 0.000 0.954 126 R CA 1.505 57.593 56.100 -0.021 0.000 1.077 126 R CB -0.421 29.859 30.300 -0.033 0.000 0.832 126 R HN 0.706 nan 8.270 nan 0.000 0.432 127 R N 0.092 120.582 120.500 -0.017 0.000 2.284 127 R HA 0.046 4.386 4.340 -0.000 0.000 0.156 127 R C -1.097 175.195 176.300 -0.013 0.000 1.145 127 R CA -0.154 55.938 56.100 -0.014 0.000 0.733 127 R CB -0.450 29.843 30.300 -0.010 0.000 1.309 127 R HN 0.353 nan 8.270 nan 0.000 0.466 128 V N 0.000 119.904 119.914 -0.016 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.291 62.300 -0.014 0.000 1.235 128 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556