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 2x44_1_D DATA FIRST_RESID 0 DATA SEQUENCE MKAMHVAQPA VVLASSRGIA SFVcEYASPG KATEVRVTVL RQADSQVTEV DATA SEQUENCE cAATYMMGNE LTFLDDSIcT GTSSGNQVNL TIQGLRAMDT GLYIcKVELM DATA SEQUENCE YPPPYYLGIG NGTQIYVIDP E 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.311 176.300 0.018 0.000 1.140 0 M CA 0.000 55.311 55.300 0.018 0.000 0.988 0 M CB 0.000 32.608 32.600 0.013 0.000 1.302 1 K N 2.691 123.104 120.400 0.021 0.000 2.182 1 K HA 0.821 5.148 4.320 0.011 0.000 0.262 1 K C -0.013 176.603 176.600 0.027 0.000 0.957 1 K CA -0.567 55.732 56.287 0.021 0.000 0.842 1 K CB 2.145 34.654 32.500 0.015 0.000 1.099 1 K HN 0.733 nan 8.250 nan 0.000 0.438 2 A N 3.131 125.970 122.820 0.031 0.000 2.386 2 A HA 0.430 4.757 4.320 0.011 0.000 0.248 2 A C -0.341 177.277 177.584 0.057 0.000 1.082 2 A CA -0.093 51.968 52.037 0.040 0.000 0.789 2 A CB 0.336 19.361 19.000 0.043 0.000 1.025 2 A HN 0.845 nan 8.150 nan 0.000 0.490 3 M N 1.251 120.892 119.600 0.068 0.000 2.371 3 M HA 0.349 4.835 4.480 0.011 0.000 0.287 3 M C -1.137 175.239 176.300 0.127 0.000 1.149 3 M CA -0.547 54.813 55.300 0.101 0.000 0.929 3 M CB 1.819 34.468 32.600 0.082 0.000 1.683 3 M HN 1.000 nan 8.290 nan 0.000 0.470 4 H N 2.667 121.789 119.070 0.086 0.000 2.683 4 H HA 0.595 5.154 4.556 0.005 0.000 0.339 4 H C -1.680 173.726 175.328 0.131 0.000 1.081 4 H CA 0.259 56.360 56.048 0.089 0.000 1.432 4 H CB 0.921 30.727 29.762 0.074 0.000 1.462 4 H HN 0.419 nan 8.280 nan 0.000 0.557 5 V N 4.550 124.174 119.914 -0.483 0.000 2.483 5 V HA 0.595 4.721 4.120 0.011 0.000 0.297 5 V C -0.265 175.610 176.094 -0.364 0.000 1.027 5 V CA -0.489 61.685 62.300 -0.210 0.000 0.855 5 V CB 1.258 33.058 31.823 -0.039 0.000 0.995 5 V HN 1.023 nan 8.190 nan 0.000 0.424 6 A N 5.280 128.058 122.820 -0.070 0.000 2.324 6 A HA 0.939 5.265 4.320 0.011 0.000 0.330 6 A C -0.471 177.170 177.584 0.094 0.000 1.165 6 A CA -0.524 51.543 52.037 0.050 0.000 0.813 6 A CB 1.334 20.450 19.000 0.193 0.000 1.197 6 A HN 0.938 nan 8.150 nan 0.000 0.484 7 Q N 1.470 121.327 119.800 0.096 0.000 2.482 7 Q HA 0.634 4.980 4.340 0.011 0.000 0.286 7 Q C -2.969 173.083 176.000 0.086 0.000 1.007 7 Q CA -1.907 53.975 55.803 0.131 0.000 0.801 7 Q CB 1.143 29.988 28.738 0.178 0.000 1.455 7 Q HN 0.495 nan 8.270 nan 0.000 0.398 8 P HA 0.051 nan 4.420 nan 0.000 0.268 8 P C 0.001 177.300 177.300 -0.001 0.000 1.204 8 P CA 0.289 63.417 63.100 0.047 0.000 0.768 8 P CB 1.103 32.840 31.700 0.061 0.000 0.842 9 A N 3.783 126.605 122.820 0.004 0.000 1.902 9 A HA 0.011 4.337 4.320 0.011 0.000 0.217 9 A C 0.957 178.522 177.584 -0.032 0.000 1.181 9 A CA 1.368 53.399 52.037 -0.010 0.000 0.623 9 A CB -0.383 18.619 19.000 0.004 0.000 0.818 9 A HN 0.467 nan 8.150 nan 0.000 0.443 10 V N -0.902 118.994 119.914 -0.029 0.000 2.789 10 V HA 0.568 4.694 4.120 0.011 0.000 0.311 10 V C -1.023 175.046 176.094 -0.041 0.000 1.073 10 V CA -0.652 61.625 62.300 -0.039 0.000 0.921 10 V CB 1.886 33.697 31.823 -0.021 0.000 1.009 10 V HN 0.055 nan 8.190 nan 0.000 0.426 11 V N 4.706 124.583 119.914 -0.062 0.000 2.686 11 V HA 0.475 4.601 4.120 0.011 0.000 0.306 11 V C -1.092 174.972 176.094 -0.049 0.000 1.065 11 V CA -0.614 61.657 62.300 -0.047 0.000 0.894 11 V CB 2.134 33.922 31.823 -0.058 0.000 1.004 11 V HN 0.568 nan 8.190 nan 0.000 0.424 12 L N 3.992 125.198 121.223 -0.028 0.000 2.257 12 L HA 0.627 4.973 4.340 0.011 0.000 0.290 12 L C 0.767 177.620 176.870 -0.029 0.000 1.044 12 L CA -0.231 54.592 54.840 -0.028 0.000 0.810 12 L CB 0.793 42.843 42.059 -0.016 0.000 1.193 12 L HN 0.822 nan 8.230 nan 0.000 0.425 13 A N 3.135 125.930 122.820 -0.041 0.000 2.498 13 A HA 0.398 4.725 4.320 0.011 0.000 0.239 13 A C 0.925 178.494 177.584 -0.025 0.000 1.068 13 A CA -0.082 51.931 52.037 -0.040 0.000 0.766 13 A CB 0.071 19.038 19.000 -0.054 0.000 1.003 13 A HN 0.852 nan 8.150 nan 0.000 0.497 14 S N 1.674 117.361 115.700 -0.021 0.000 2.606 14 S HA 0.152 4.629 4.470 0.011 0.000 0.257 14 S C 1.364 175.955 174.600 -0.015 0.000 1.327 14 S CA 0.071 58.262 58.200 -0.015 0.000 0.984 14 S CB 0.402 63.594 63.200 -0.014 0.000 0.941 14 S HN 1.574 nan 8.310 nan 0.000 0.576 15 S N -0.049 115.644 115.700 -0.011 0.000 2.447 15 S HA -0.122 4.354 4.470 0.011 0.000 0.233 15 S C 1.675 176.269 174.600 -0.010 0.000 1.006 15 S CA 0.803 58.997 58.200 -0.010 0.000 0.957 15 S CB -0.555 62.641 63.200 -0.008 0.000 0.773 15 S HN 0.784 nan 8.310 nan 0.000 0.507 16 R N 1.299 121.792 120.500 -0.012 0.000 2.307 16 R HA 0.160 4.507 4.340 0.011 0.000 0.199 16 R C 1.316 177.607 176.300 -0.016 0.000 1.000 16 R CA 0.606 56.698 56.100 -0.013 0.000 1.023 16 R CB -0.642 29.650 30.300 -0.013 0.000 0.908 16 R HN 0.582 nan 8.270 nan 0.000 0.473 17 G N 1.053 109.842 108.800 -0.019 0.000 2.176 17 G HA2 -0.246 3.720 3.960 0.011 0.000 0.252 17 G HA3 -0.246 3.720 3.960 0.011 0.000 0.252 17 G C -0.022 174.859 174.900 -0.032 0.000 1.024 17 G CA 0.243 45.329 45.100 -0.024 0.000 0.755 17 G HN 0.287 nan 8.290 nan 0.000 0.507 18 I N 0.789 121.341 120.570 -0.030 0.000 2.336 18 I HA 0.599 4.775 4.170 0.011 0.000 0.292 18 I C 0.557 176.655 176.117 -0.033 0.000 0.991 18 I CA -0.390 60.889 61.300 -0.035 0.000 1.227 18 I CB 1.698 39.681 38.000 -0.029 0.000 1.366 18 I HN 0.288 nan 8.210 nan 0.000 0.466 19 A N 4.905 127.703 122.820 -0.038 0.000 2.343 19 A HA 0.792 5.118 4.320 0.011 0.000 0.316 19 A C -0.572 177.039 177.584 0.045 0.000 1.104 19 A CA -0.426 51.604 52.037 -0.011 0.000 0.768 19 A CB 1.299 20.262 19.000 -0.062 0.000 1.213 19 A HN 0.634 nan 8.150 nan 0.000 0.456 20 S N 1.000 116.748 115.700 0.080 0.000 2.513 20 S HA 0.880 5.356 4.470 0.011 0.000 0.299 20 S C -0.835 173.891 174.600 0.210 0.000 1.087 20 S CA -0.431 57.805 58.200 0.060 0.000 1.012 20 S CB 0.946 64.142 63.200 -0.007 0.000 1.044 20 S HN 0.988 nan 8.310 nan 0.000 0.485 21 F N -0.927 119.005 119.950 -0.029 0.000 2.668 21 F HA 0.823 5.356 4.527 0.010 0.000 0.309 21 F C -1.499 174.310 175.800 0.015 0.000 1.117 21 F CA -1.334 56.661 58.000 -0.008 0.000 0.951 21 F CB 0.726 39.721 39.000 -0.008 0.000 1.323 21 F HN 0.277 nan 8.300 nan 0.000 0.451 22 V N 1.028 121.018 119.914 0.127 0.000 2.483 22 V HA 0.463 4.589 4.120 0.011 0.000 0.295 22 V C -0.623 175.567 176.094 0.160 0.000 1.035 22 V CA -0.687 61.647 62.300 0.056 0.000 0.896 22 V CB 1.456 33.309 31.823 0.050 0.000 0.986 22 V HN 1.011 nan 8.190 nan 0.000 0.447 23 c N 4.305 122.986 118.600 0.134 0.000 2.291 23 c HA 0.532 5.108 4.570 0.011 0.000 0.322 23 c C 0.319 174.522 174.090 0.188 0.000 1.205 23 c CA -1.002 55.446 56.329 0.198 0.000 1.495 23 c CB -0.655 42.000 42.510 0.242 0.000 2.127 23 c HN 0.902 nan 8.230 nan 0.000 0.452 24 E N 1.722 121.997 120.200 0.125 0.000 2.250 24 E HA 0.689 5.046 4.350 0.011 0.000 0.269 24 E C -1.151 175.521 176.600 0.121 0.000 1.018 24 E CA -0.427 55.972 56.400 -0.001 0.000 0.873 24 E CB 1.515 31.208 29.700 -0.011 0.000 1.134 24 E HN 0.760 nan 8.360 nan 0.000 0.403 25 Y N -2.588 117.761 120.300 0.083 0.000 2.609 25 Y HA 0.629 5.185 4.550 0.009 0.000 0.336 25 Y C -1.186 174.772 175.900 0.096 0.000 1.129 25 Y CA -1.588 56.565 58.100 0.089 0.000 1.040 25 Y CB 1.029 39.532 38.460 0.070 0.000 1.310 25 Y HN 0.433 nan 8.280 nan 0.000 0.460 26 A N 2.096 125.078 122.820 0.271 0.000 2.880 26 A HA 0.578 4.904 4.320 0.011 0.000 0.328 26 A C -0.096 177.618 177.584 0.216 0.000 1.440 26 A CA -0.240 51.903 52.037 0.177 0.000 1.068 26 A CB -1.086 17.995 19.000 0.136 0.000 1.163 26 A HN 0.842 nan 8.150 nan 0.000 0.510 27 S N 1.899 117.761 115.700 0.270 0.000 2.632 27 S HA 0.542 5.018 4.470 0.011 0.000 0.271 27 S C -1.415 173.282 174.600 0.161 0.000 1.260 27 S CA -0.844 57.523 58.200 0.277 0.000 1.010 27 S CB 0.555 64.001 63.200 0.410 0.000 0.965 27 S HN 0.377 nan 8.310 nan 0.000 0.534 28 P HA 0.259 nan 4.420 nan 0.000 0.215 28 P C 0.780 178.117 177.300 0.062 0.000 1.157 28 P CA 1.247 64.349 63.100 0.004 0.000 0.859 28 P CB -0.325 31.255 31.700 -0.199 0.000 0.786 29 G N -1.596 107.315 108.800 0.186 0.000 2.529 29 G HA2 0.197 4.163 3.960 0.011 0.000 0.238 29 G HA3 0.197 4.163 3.960 0.011 0.000 0.238 29 G C -1.402 173.694 174.900 0.326 0.000 1.207 29 G CA -0.525 44.706 45.100 0.219 0.000 0.928 29 G HN -0.071 nan 8.290 nan 0.000 0.495 30 K N 1.548 122.091 120.400 0.239 0.000 2.294 30 K HA 0.492 4.818 4.320 0.011 0.000 0.288 30 K C 0.260 176.867 176.600 0.013 0.000 1.072 30 K CA 0.047 56.405 56.287 0.118 0.000 0.960 30 K CB 0.075 32.617 32.500 0.069 0.000 1.043 30 K HN 0.697 nan 8.250 nan 0.000 0.455 31 A N 4.310 126.964 122.820 -0.277 0.000 2.409 31 A HA 0.160 4.486 4.320 0.011 0.000 0.267 31 A C 1.268 178.582 177.584 -0.450 0.000 1.127 31 A CA -0.289 51.233 52.037 -0.858 0.000 0.795 31 A CB 0.287 18.764 19.000 -0.871 0.000 1.061 31 A HN 0.819 nan 8.150 nan 0.000 0.502 32 T N 1.738 116.060 114.554 -0.388 0.000 2.635 32 T HA -0.128 4.229 4.350 0.011 0.000 0.267 32 T C 0.804 175.359 174.700 -0.240 0.000 1.040 32 T CA 1.746 63.714 62.100 -0.220 0.000 1.156 32 T CB -0.149 68.630 68.868 -0.149 0.000 0.863 32 T HN 0.763 nan 8.240 nan 0.000 0.430 33 E N 0.082 120.104 120.200 -0.296 0.000 2.221 33 E HA 0.577 4.933 4.350 0.011 0.000 0.268 33 E C -1.559 174.797 176.600 -0.408 0.000 0.933 33 E CA -0.605 55.614 56.400 -0.301 0.000 0.809 33 E CB 2.536 32.105 29.700 -0.218 0.000 1.190 33 E HN 0.045 nan 8.360 nan 0.000 0.406 34 V N 3.284 122.887 119.914 -0.519 0.000 2.655 34 V HA 0.477 4.603 4.120 0.011 0.000 0.301 34 V C -1.594 174.191 176.094 -0.515 0.000 1.082 34 V CA -0.578 61.370 62.300 -0.586 0.000 0.899 34 V CB 1.735 33.089 31.823 -0.782 0.000 1.014 34 V HN 0.662 nan 8.190 nan 0.000 0.429 35 R N 4.993 125.337 120.500 -0.260 0.000 2.409 35 R HA 0.769 5.115 4.340 0.011 0.000 0.313 35 R C -1.884 174.397 176.300 -0.033 0.000 0.953 35 R CA -0.384 55.651 56.100 -0.109 0.000 0.849 35 R CB 1.984 32.230 30.300 -0.089 0.000 1.171 35 R HN 0.682 nan 8.270 nan 0.000 0.458 36 V N 4.184 124.138 119.914 0.066 0.000 2.472 36 V HA 0.600 4.726 4.120 0.011 0.000 0.290 36 V C -1.019 175.157 176.094 0.137 0.000 1.037 36 V CA 0.050 62.416 62.300 0.110 0.000 0.908 36 V CB 2.068 34.005 31.823 0.191 0.000 0.985 36 V HN 0.908 nan 8.190 nan 0.000 0.454 37 T N 5.588 120.220 114.554 0.131 0.000 2.928 37 T HA 0.485 4.841 4.350 0.011 0.000 0.296 37 T C -0.866 173.924 174.700 0.150 0.000 1.000 37 T CA -0.331 61.852 62.100 0.139 0.000 0.989 37 T CB 1.562 70.479 68.868 0.081 0.000 1.005 37 T HN 0.506 nan 8.240 nan 0.000 0.442 38 V N 4.710 124.727 119.914 0.172 0.000 2.394 38 V HA 0.514 4.640 4.120 0.011 0.000 0.282 38 V C -0.654 175.502 176.094 0.104 0.000 1.031 38 V CA -0.751 61.656 62.300 0.178 0.000 0.881 38 V CB 1.079 33.041 31.823 0.232 0.000 0.982 38 V HN 0.606 nan 8.190 nan 0.000 0.451 39 L N 5.019 126.278 121.223 0.060 0.000 2.334 39 L HA 0.652 4.998 4.340 0.011 0.000 0.273 39 L C 0.005 176.786 176.870 -0.148 0.000 1.013 39 L CA -0.366 54.458 54.840 -0.027 0.000 0.816 39 L CB 1.638 43.685 42.059 -0.020 0.000 1.278 39 L HN 0.606 nan 8.230 nan 0.000 0.431 40 R N 1.731 122.079 120.500 -0.253 0.000 2.494 40 R HA 0.520 4.866 4.340 0.011 0.000 0.305 40 R C -1.048 175.084 176.300 -0.280 0.000 0.959 40 R CA -0.541 55.269 56.100 -0.484 0.000 0.864 40 R CB 1.318 31.227 30.300 -0.653 0.000 1.159 40 R HN 0.737 nan 8.270 nan 0.000 0.446 41 Q N 2.949 122.597 119.800 -0.253 0.000 2.333 41 Q HA 0.630 4.976 4.340 0.011 0.000 0.268 41 Q C -1.947 173.983 176.000 -0.117 0.000 1.007 41 Q CA -0.591 55.127 55.803 -0.141 0.000 0.810 41 Q CB 2.019 30.701 28.738 -0.093 0.000 1.264 41 Q HN 0.752 nan 8.270 nan 0.000 0.452 42 A N 3.553 126.322 122.820 -0.085 0.000 2.540 42 A HA 0.493 4.819 4.320 0.011 0.000 0.297 42 A C -0.962 176.599 177.584 -0.039 0.000 1.056 42 A CA -0.509 51.496 52.037 -0.054 0.000 0.700 42 A CB 1.049 20.019 19.000 -0.051 0.000 1.280 42 A HN 0.881 nan 8.150 nan 0.000 0.398 43 D N 0.993 121.377 120.400 -0.026 0.000 3.012 43 D HA -0.192 4.455 4.640 0.011 0.000 0.222 43 D C 0.653 176.941 176.300 -0.021 0.000 1.167 43 D CA 2.440 56.428 54.000 -0.020 0.000 0.854 43 D CB -1.591 39.199 40.800 -0.017 0.000 1.107 43 D HN 1.524 nan 8.370 nan 0.000 0.421 44 S N -2.408 113.277 115.700 -0.025 0.000 2.608 44 S HA -0.275 4.201 4.470 0.011 0.000 0.256 44 S C 0.202 174.785 174.600 -0.029 0.000 1.270 44 S CA 1.604 59.789 58.200 -0.024 0.000 1.465 44 S CB -0.435 62.755 63.200 -0.017 0.000 1.833 44 S HN 0.449 nan 8.310 nan 0.000 0.641 45 Q N 1.463 121.243 119.800 -0.033 0.000 2.288 45 Q HA 0.445 4.792 4.340 0.011 0.000 0.258 45 Q C -0.132 175.837 176.000 -0.051 0.000 0.957 45 Q CA 0.073 55.855 55.803 -0.036 0.000 0.919 45 Q CB 1.239 29.958 28.738 -0.033 0.000 1.185 45 Q HN 0.351 nan 8.270 nan 0.000 0.408 46 V N 3.028 122.914 119.914 -0.046 0.000 2.370 46 V HA 0.441 4.567 4.120 0.011 0.000 0.283 46 V C 0.100 176.163 176.094 -0.052 0.000 1.023 46 V CA -0.454 61.811 62.300 -0.058 0.000 0.857 46 V CB 1.715 33.511 31.823 -0.045 0.000 0.985 46 V HN 0.721 nan 8.190 nan 0.000 0.443 47 T N 3.641 118.153 114.554 -0.070 0.000 2.887 47 T HA 0.383 4.739 4.350 0.011 0.000 0.288 47 T C -0.394 174.277 174.700 -0.048 0.000 1.021 47 T CA -0.521 61.547 62.100 -0.052 0.000 1.000 47 T CB 1.939 70.773 68.868 -0.056 0.000 1.034 47 T HN 0.805 nan 8.240 nan 0.000 0.467 48 E N 1.888 122.077 120.200 -0.018 0.000 2.152 48 E HA 0.284 4.640 4.350 0.011 0.000 0.285 48 E C 1.089 177.697 176.600 0.014 0.000 1.043 48 E CA -0.523 55.879 56.400 0.004 0.000 0.839 48 E CB 0.671 30.383 29.700 0.021 0.000 1.069 48 E HN 0.497 nan 8.360 nan 0.000 0.399 49 V N 2.925 122.853 119.914 0.023 0.000 2.446 49 V HA 0.088 4.215 4.120 0.011 0.000 0.244 49 V C 0.668 176.792 176.094 0.051 0.000 1.039 49 V CA 1.107 63.432 62.300 0.042 0.000 1.045 49 V CB -0.657 31.218 31.823 0.086 0.000 0.681 49 V HN 0.799 nan 8.190 nan 0.000 0.459 50 c N -1.208 117.438 118.600 0.077 0.000 3.312 50 c HA 0.928 5.504 4.570 0.011 0.000 0.332 50 c C -0.429 173.797 174.090 0.227 0.000 1.340 50 c CA -0.455 55.947 56.329 0.123 0.000 1.265 50 c CB 0.778 43.284 42.510 -0.008 0.000 1.563 50 c HN 1.393 nan 8.230 nan 0.000 0.471 51 A N 0.689 123.703 122.820 0.323 0.000 2.520 51 A HA 1.050 5.376 4.320 0.011 0.000 0.298 51 A C -0.613 177.083 177.584 0.187 0.000 1.051 51 A CA 0.276 52.467 52.037 0.256 0.000 0.690 51 A CB 1.355 20.431 19.000 0.127 0.000 1.281 51 A HN 2.781 nan 8.150 nan 0.000 0.402 52 A N 0.895 123.697 122.820 -0.029 0.000 2.539 52 A HA 0.935 5.261 4.320 0.011 0.000 0.296 52 A C -0.455 177.072 177.584 -0.095 0.000 1.073 52 A CA -0.467 51.385 52.037 -0.308 0.000 0.700 52 A CB 1.568 19.890 19.000 -1.130 0.000 1.296 52 A HN 1.055 nan 8.150 nan 0.000 0.405 53 T N 1.223 115.748 114.554 -0.048 0.000 2.893 53 T HA 0.787 5.143 4.350 0.011 0.000 0.291 53 T C -0.976 173.796 174.700 0.120 0.000 1.028 53 T CA -0.163 61.948 62.100 0.019 0.000 0.995 53 T CB 1.139 69.981 68.868 -0.044 0.000 1.051 53 T HN 1.153 nan 8.240 nan 0.000 0.470 54 Y N -0.492 119.734 120.300 -0.122 0.000 2.818 54 Y HA 0.744 5.300 4.550 0.010 0.000 0.341 54 Y C -1.724 174.122 175.900 -0.089 0.000 1.283 54 Y CA -1.760 56.277 58.100 -0.104 0.000 1.075 54 Y CB 0.877 39.270 38.460 -0.111 0.000 1.370 54 Y HN 0.315 nan 8.280 nan 0.000 0.448 55 M N 3.185 122.758 119.600 -0.046 0.000 2.423 55 M HA 0.363 4.849 4.480 0.011 0.000 0.335 55 M C -0.168 176.099 176.300 -0.054 0.000 1.177 55 M CA -1.001 54.218 55.300 -0.135 0.000 1.038 55 M CB 1.354 33.926 32.600 -0.047 0.000 1.641 55 M HN 0.959 nan 8.290 nan 0.000 0.455 56 M N 2.439 121.961 119.600 -0.130 0.000 2.338 56 M HA 0.233 4.719 4.480 0.011 0.000 0.360 56 M C 0.931 177.291 176.300 0.099 0.000 1.547 56 M CA 2.278 57.583 55.300 0.008 0.000 1.001 56 M CB -0.143 32.445 32.600 -0.019 0.000 2.008 56 M HN 1.037 nan 8.290 nan 0.000 0.464 57 G N 3.426 112.334 108.800 0.180 0.000 2.659 57 G HA2 -0.283 3.683 3.960 0.011 0.000 0.212 57 G HA3 -0.283 3.683 3.960 0.011 0.000 0.212 57 G C -0.008 174.955 174.900 0.106 0.000 1.226 57 G CA 0.109 45.278 45.100 0.114 0.000 0.739 57 G HN 0.691 nan 8.290 nan 0.000 0.528 58 N N 1.924 120.701 118.700 0.129 0.000 2.305 58 N HA 0.430 5.176 4.740 0.011 0.000 0.232 58 N C 0.283 175.820 175.510 0.044 0.000 1.274 58 N CA 0.430 53.535 53.050 0.092 0.000 0.870 58 N CB 0.468 39.016 38.487 0.102 0.000 1.105 58 N HN 0.644 nan 8.380 nan 0.000 0.436 59 E N 0.449 120.619 120.200 -0.050 0.000 2.373 59 E HA 0.257 4.613 4.350 0.011 0.000 0.263 59 E C -0.737 175.674 176.600 -0.315 0.000 1.073 59 E CA -0.385 55.912 56.400 -0.173 0.000 0.894 59 E CB 0.432 30.069 29.700 -0.106 0.000 1.008 59 E HN 0.274 nan 8.360 nan 0.000 0.420 60 L N 2.211 123.130 121.223 -0.508 0.000 2.436 60 L HA 0.384 4.731 4.340 0.011 0.000 0.265 60 L C 0.122 176.793 176.870 -0.333 0.000 1.168 60 L CA 0.475 54.970 54.840 -0.574 0.000 0.815 60 L CB 1.216 42.894 42.059 -0.635 0.000 1.109 60 L HN 0.508 nan 8.230 nan 0.000 0.462 61 T N 1.428 115.750 114.554 -0.387 0.000 3.295 61 T HA 0.484 4.841 4.350 0.011 0.000 0.331 61 T C -0.757 173.761 174.700 -0.303 0.000 1.142 61 T CA -0.494 61.475 62.100 -0.218 0.000 1.078 61 T CB 0.537 69.350 68.868 -0.093 0.000 1.150 61 T HN 0.046 nan 8.240 nan 0.000 0.465 62 F N 1.583 121.521 119.950 -0.020 0.000 2.410 62 F HA 0.564 5.097 4.527 0.009 0.000 0.324 62 F C 0.813 176.613 175.800 0.000 0.000 1.093 62 F CA -1.430 56.567 58.000 -0.004 0.000 1.028 62 F CB 0.462 39.459 39.000 -0.005 0.000 1.309 62 F HN 0.170 nan 8.300 nan 0.000 0.499 63 L N 0.782 122.133 121.223 0.213 0.000 2.472 63 L HA -0.025 4.321 4.340 0.011 0.000 0.273 63 L C -0.129 176.799 176.870 0.096 0.000 1.254 63 L CA 0.161 55.070 54.840 0.115 0.000 0.823 63 L CB -0.373 41.745 42.059 0.097 0.000 1.096 63 L HN 0.505 nan 8.230 nan 0.000 0.521 64 D N 0.898 121.334 120.400 0.060 0.000 2.533 64 D HA 0.042 4.688 4.640 0.011 0.000 0.236 64 D C 0.066 176.391 176.300 0.041 0.000 1.137 64 D CA 0.511 54.537 54.000 0.044 0.000 0.867 64 D CB 0.011 40.830 40.800 0.030 0.000 1.170 64 D HN 0.384 nan 8.370 nan 0.000 0.474 65 D N 0.287 120.708 120.400 0.034 0.000 2.689 65 D HA -0.195 4.451 4.640 0.011 0.000 0.237 65 D C -0.206 176.105 176.300 0.019 0.000 1.148 65 D CA 0.663 54.676 54.000 0.022 0.000 0.656 65 D CB -1.210 39.599 40.800 0.016 0.000 1.050 65 D HN 0.216 nan 8.370 nan 0.000 0.426 66 S N -0.924 114.792 115.700 0.027 0.000 2.593 66 S HA 0.311 4.787 4.470 0.011 0.000 0.269 66 S C 1.821 176.390 174.600 -0.052 0.000 1.334 66 S CA -0.670 57.530 58.200 -0.000 0.000 1.015 66 S CB 0.677 63.892 63.200 0.025 0.000 0.912 66 S HN 0.256 nan 8.310 nan 0.000 0.541 67 I N 1.488 122.013 120.570 -0.075 0.000 2.394 67 I HA -0.071 4.105 4.170 0.011 0.000 0.251 67 I C 0.694 176.710 176.117 -0.168 0.000 1.136 67 I CA 0.359 61.608 61.300 -0.085 0.000 1.425 67 I CB -0.211 37.763 38.000 -0.044 0.000 1.079 67 I HN 0.464 nan 8.210 nan 0.000 0.425 68 c N 0.515 118.912 118.600 -0.338 0.000 2.366 68 c HA 0.565 5.141 4.570 0.011 0.000 0.345 68 c C 0.519 174.266 174.090 -0.572 0.000 1.209 68 c CA -0.568 55.412 56.329 -0.583 0.000 2.050 68 c CB 1.000 42.876 42.510 -1.056 0.000 2.359 68 c HN 0.201 nan 8.230 nan 0.000 0.527 69 T N 1.065 115.418 114.554 -0.334 0.000 2.908 69 T HA 0.821 5.178 4.350 0.011 0.000 0.290 69 T C 0.029 174.760 174.700 0.053 0.000 1.034 69 T CA -0.200 61.868 62.100 -0.053 0.000 1.010 69 T CB 1.857 70.703 68.868 -0.036 0.000 1.068 69 T HN 1.112 nan 8.240 nan 0.000 0.481 70 G N 0.468 109.417 108.800 0.249 0.000 2.696 70 G HA2 0.619 4.585 3.960 0.011 0.000 0.295 70 G HA3 0.619 4.585 3.960 0.011 0.000 0.295 70 G C -1.397 173.493 174.900 -0.016 0.000 1.398 70 G CA -0.542 44.658 45.100 0.167 0.000 0.920 70 G HN 0.657 nan 8.290 nan 0.000 0.492 71 T N 0.584 115.092 114.554 -0.077 0.000 3.143 71 T HA 0.507 4.864 4.350 0.011 0.000 0.312 71 T C -0.109 174.525 174.700 -0.111 0.000 0.986 71 T CA -0.446 61.587 62.100 -0.111 0.000 1.024 71 T CB 1.213 70.041 68.868 -0.067 0.000 1.030 71 T HN 1.032 nan 8.240 nan 0.000 0.448 72 S N 2.553 118.155 115.700 -0.164 0.000 2.475 72 S HA 0.663 5.139 4.470 0.011 0.000 0.281 72 S C -0.059 174.543 174.600 0.003 0.000 1.198 72 S CA -0.591 57.582 58.200 -0.046 0.000 1.063 72 S CB 0.534 63.743 63.200 0.015 0.000 0.972 72 S HN 0.635 nan 8.310 nan 0.000 0.486 73 S N 2.727 118.437 115.700 0.018 0.000 2.524 73 S HA 0.716 5.192 4.470 0.011 0.000 0.227 73 S C 0.773 175.373 174.600 0.001 0.000 1.304 73 S CA -0.450 57.755 58.200 0.008 0.000 1.185 73 S CB 0.289 63.483 63.200 -0.010 0.000 1.104 73 S HN 1.971 nan 8.310 nan 0.000 0.475 74 G N 3.697 112.509 108.800 0.021 0.000 2.536 74 G HA2 -0.293 3.674 3.960 0.011 0.000 0.277 74 G HA3 -0.293 3.674 3.960 0.011 0.000 0.277 74 G C -0.240 174.638 174.900 -0.036 0.000 1.155 74 G CA 0.039 45.140 45.100 0.002 0.000 0.960 74 G HN 0.650 nan 8.290 nan 0.000 0.544 75 N N 2.629 121.237 118.700 -0.153 0.000 2.994 75 N HA 0.409 5.156 4.740 0.011 0.000 0.306 75 N C -0.038 175.098 175.510 -0.624 0.000 1.348 75 N CA 0.421 53.189 53.050 -0.470 0.000 1.109 75 N CB 0.698 38.963 38.487 -0.370 0.000 1.415 75 N HN 0.579 nan 8.380 nan 0.000 0.529 76 Q N -0.566 119.038 119.800 -0.327 0.000 2.418 76 Q HA 0.470 4.816 4.340 0.011 0.000 0.282 76 Q C -1.515 174.530 176.000 0.075 0.000 1.044 76 Q CA -0.762 54.959 55.803 -0.137 0.000 0.813 76 Q CB 3.233 31.928 28.738 -0.071 0.000 1.428 76 Q HN 0.040 nan 8.270 nan 0.000 0.402 77 V N 2.128 122.125 119.914 0.137 0.000 2.531 77 V HA 0.444 4.571 4.120 0.011 0.000 0.301 77 V C -1.596 174.499 176.094 0.002 0.000 1.034 77 V CA -0.526 61.837 62.300 0.106 0.000 0.865 77 V CB 1.742 33.676 31.823 0.186 0.000 0.995 77 V HN 0.715 nan 8.190 nan 0.000 0.424 78 N N 7.175 125.847 118.700 -0.048 0.000 2.589 78 N HA 0.461 5.207 4.740 0.011 0.000 0.232 78 N C -0.887 174.523 175.510 -0.167 0.000 1.015 78 N CA -0.448 52.540 53.050 -0.104 0.000 0.931 78 N CB 0.878 39.323 38.487 -0.070 0.000 1.150 78 N HN 0.414 nan 8.380 nan 0.000 0.512 79 L N 1.474 122.486 121.223 -0.352 0.000 2.350 79 L HA 0.477 4.824 4.340 0.011 0.000 0.275 79 L C 0.715 177.333 176.870 -0.419 0.000 1.099 79 L CA 0.112 54.679 54.840 -0.455 0.000 0.808 79 L CB 0.677 42.234 42.059 -0.836 0.000 1.149 79 L HN 0.405 nan 8.230 nan 0.000 0.442 80 T N 4.151 118.545 114.554 -0.267 0.000 2.887 80 T HA 0.749 5.105 4.350 0.011 0.000 0.288 80 T C -0.103 174.494 174.700 -0.172 0.000 1.021 80 T CA -0.372 61.623 62.100 -0.175 0.000 1.000 80 T CB 1.974 70.775 68.868 -0.113 0.000 1.034 80 T HN 0.302 nan 8.240 nan 0.000 0.467 81 I N 3.020 123.529 120.570 -0.102 0.000 2.500 81 I HA 0.323 4.499 4.170 0.011 0.000 0.286 81 I C -0.209 175.862 176.117 -0.075 0.000 1.063 81 I CA -0.839 60.405 61.300 -0.094 0.000 1.062 81 I CB 1.901 39.862 38.000 -0.066 0.000 1.223 81 I HN 0.647 nan 8.210 nan 0.000 0.435 82 Q N 4.062 123.821 119.800 -0.068 0.000 2.378 82 Q HA 0.729 5.075 4.340 0.011 0.000 0.276 82 Q C 0.566 176.546 176.000 -0.034 0.000 1.083 82 Q CA -0.449 55.325 55.803 -0.048 0.000 0.856 82 Q CB 2.324 31.036 28.738 -0.043 0.000 1.383 82 Q HN 0.813 nan 8.270 nan 0.000 0.458 83 G N 0.188 108.973 108.800 -0.024 0.000 2.143 83 G HA2 -0.199 3.768 3.960 0.011 0.000 0.249 83 G HA3 -0.199 3.768 3.960 0.011 0.000 0.249 83 G C -0.321 174.575 174.900 -0.008 0.000 0.981 83 G CA -0.023 45.069 45.100 -0.014 0.000 0.665 83 G HN 0.356 nan 8.290 nan 0.000 0.528 84 L N 0.280 121.493 121.223 -0.016 0.000 2.456 84 L HA 0.572 4.918 4.340 0.011 0.000 0.272 84 L C 1.171 178.039 176.870 -0.003 0.000 1.189 84 L CA 0.519 55.353 54.840 -0.009 0.000 0.846 84 L CB 0.475 42.511 42.059 -0.037 0.000 1.111 84 L HN 0.369 nan 8.230 nan 0.000 0.475 85 R N 1.052 121.557 120.500 0.009 0.000 2.905 85 R HA 0.601 4.948 4.340 0.011 0.000 0.260 85 R C 0.896 177.204 176.300 0.014 0.000 1.086 85 R CA -0.352 55.753 56.100 0.008 0.000 0.978 85 R CB 1.140 31.445 30.300 0.009 0.000 1.215 85 R HN 0.632 nan 8.270 nan 0.000 0.480 86 A N 1.213 124.039 122.820 0.010 0.000 1.896 86 A HA -0.223 4.103 4.320 0.011 0.000 0.220 86 A C 1.707 179.303 177.584 0.021 0.000 1.206 86 A CA 1.885 53.929 52.037 0.012 0.000 0.647 86 A CB -0.481 18.524 19.000 0.008 0.000 0.828 86 A HN 0.530 nan 8.150 nan 0.000 0.455 87 M N 0.160 119.773 119.600 0.021 0.000 2.632 87 M HA -0.059 4.427 4.480 0.011 0.000 0.256 87 M C 0.313 176.637 176.300 0.040 0.000 1.080 87 M CA 0.784 56.098 55.300 0.024 0.000 1.084 87 M CB -1.127 31.483 32.600 0.017 0.000 1.439 87 M HN 0.338 nan 8.290 nan 0.000 0.509 88 D N 0.236 120.670 120.400 0.057 0.000 2.340 88 D HA 0.032 4.678 4.640 0.011 0.000 0.220 88 D C 0.309 176.708 176.300 0.165 0.000 1.039 88 D CA 0.265 54.331 54.000 0.108 0.000 0.866 88 D CB -0.029 40.836 40.800 0.108 0.000 0.913 88 D HN 0.190 nan 8.370 nan 0.000 0.523 89 T N 0.698 115.313 114.554 0.102 0.000 2.940 89 T HA 0.454 4.810 4.350 0.011 0.000 0.309 89 T C 0.717 175.500 174.700 0.137 0.000 1.056 89 T CA 0.287 62.453 62.100 0.110 0.000 1.137 89 T CB 1.287 70.186 68.868 0.050 0.000 0.976 89 T HN 0.284 nan 8.240 nan 0.000 0.547 90 G N 1.240 110.156 108.800 0.194 0.000 2.324 90 G HA2 0.373 4.340 3.960 0.011 0.000 0.293 90 G HA3 0.373 4.340 3.960 0.011 0.000 0.293 90 G C -2.104 172.886 174.900 0.150 0.000 1.297 90 G CA -1.068 44.093 45.100 0.101 0.000 0.853 90 G HN 0.691 nan 8.290 nan 0.000 0.535 91 L N 0.702 121.926 121.223 0.000 0.000 2.265 91 L HA 0.688 5.034 4.340 0.011 0.000 0.288 91 L C -1.038 175.787 176.870 -0.076 0.000 1.058 91 L CA -0.694 54.151 54.840 0.008 0.000 0.809 91 L CB 0.194 42.233 42.059 -0.034 0.000 1.179 91 L HN 0.468 nan 8.230 nan 0.000 0.429 92 Y N 5.858 126.067 120.300 -0.151 0.000 2.369 92 Y HA 0.505 5.061 4.550 0.010 0.000 0.337 92 Y C -0.134 175.692 175.900 -0.123 0.000 0.961 92 Y CA -0.586 57.432 58.100 -0.138 0.000 1.186 92 Y CB 1.106 39.443 38.460 -0.204 0.000 1.139 92 Y HN 0.425 nan 8.280 nan 0.000 0.494 93 I N 2.949 123.553 120.570 0.057 0.000 2.377 93 I HA 0.270 4.446 4.170 0.011 0.000 0.293 93 I C -0.530 175.669 176.117 0.138 0.000 0.987 93 I CA -0.347 60.991 61.300 0.064 0.000 1.185 93 I CB 1.109 39.118 38.000 0.016 0.000 1.341 93 I HN 0.575 nan 8.210 nan 0.000 0.455 94 c N 5.936 124.637 118.600 0.167 0.000 2.394 94 c HA 0.270 4.847 4.570 0.011 0.000 0.362 94 c C 0.411 174.558 174.090 0.095 0.000 1.268 94 c CA -0.431 56.006 56.329 0.179 0.000 1.828 94 c CB -0.383 42.260 42.510 0.221 0.000 2.442 94 c HN 0.659 nan 8.230 nan 0.000 0.549 95 K N 3.710 124.158 120.400 0.081 0.000 2.307 95 K HA 0.660 4.987 4.320 0.011 0.000 0.263 95 K C -1.461 175.148 176.600 0.015 0.000 0.973 95 K CA -0.314 55.994 56.287 0.035 0.000 0.846 95 K CB 0.954 33.473 32.500 0.031 0.000 1.100 95 K HN 0.530 nan 8.250 nan 0.000 0.438 96 V N 4.021 123.911 119.914 -0.041 0.000 2.444 96 V HA 0.312 4.438 4.120 0.011 0.000 0.294 96 V C -0.757 175.244 176.094 -0.155 0.000 1.022 96 V CA -0.836 61.388 62.300 -0.128 0.000 0.850 96 V CB 1.528 33.181 31.823 -0.284 0.000 0.992 96 V HN 0.824 nan 8.190 nan 0.000 0.426 97 E N 4.279 124.392 120.200 -0.145 0.000 2.158 97 E HA 0.602 4.958 4.350 0.011 0.000 0.271 97 E C -1.479 175.011 176.600 -0.183 0.000 0.911 97 E CA -0.787 55.536 56.400 -0.128 0.000 0.767 97 E CB 1.969 31.617 29.700 -0.087 0.000 1.120 97 E HN 0.316 nan 8.360 nan 0.000 0.405 98 L N 3.447 124.583 121.223 -0.146 0.000 2.322 98 L HA 0.517 4.864 4.340 0.011 0.000 0.281 98 L C -0.610 176.189 176.870 -0.118 0.000 1.014 98 L CA -0.443 54.292 54.840 -0.175 0.000 0.815 98 L CB 1.202 43.230 42.059 -0.052 0.000 1.247 98 L HN 0.612 nan 8.230 nan 0.000 0.421 99 M N 3.510 122.943 119.600 -0.278 0.000 2.326 99 M HA 0.556 5.043 4.480 0.011 0.000 0.306 99 M C -1.312 174.779 176.300 -0.349 0.000 1.054 99 M CA -0.124 55.075 55.300 -0.168 0.000 0.922 99 M CB 2.124 34.646 32.600 -0.129 0.000 1.632 99 M HN 0.277 nan 8.290 nan 0.000 0.436 100 Y N 0.886 121.165 120.300 -0.035 0.000 2.598 100 Y HA 0.744 5.300 4.550 0.010 0.000 0.340 100 Y C -2.029 173.859 175.900 -0.020 0.000 1.038 100 Y CA -1.976 56.109 58.100 -0.025 0.000 1.100 100 Y CB 0.841 39.294 38.460 -0.012 0.000 1.281 100 Y HN 0.459 nan 8.280 nan 0.000 0.488 101 P HA 0.242 nan 4.420 nan 0.000 0.274 101 P C -2.684 174.661 177.300 0.075 0.000 1.237 101 P CA -1.437 61.704 63.100 0.069 0.000 0.793 101 P CB -0.181 31.545 31.700 0.043 0.000 0.977 102 P HA 0.265 nan 4.420 nan 0.000 0.271 102 P C -2.308 175.030 177.300 0.064 0.000 1.226 102 P CA -0.948 62.186 63.100 0.057 0.000 0.765 102 P CB -0.983 30.743 31.700 0.043 0.000 0.835 103 P HA 0.151 nan 4.420 nan 0.000 0.269 103 P C -1.308 176.056 177.300 0.106 0.000 1.209 103 P CA 0.130 63.253 63.100 0.038 0.000 0.776 103 P CB 0.230 31.999 31.700 0.115 0.000 0.876 104 Y N 2.079 122.253 120.300 -0.210 0.000 2.362 104 Y HA 0.459 5.015 4.550 0.010 0.000 0.326 104 Y C -1.926 173.808 175.900 -0.277 0.000 1.083 104 Y CA -0.973 57.059 58.100 -0.112 0.000 1.073 104 Y CB 0.952 39.369 38.460 -0.071 0.000 1.211 104 Y HN 0.321 nan 8.280 nan 0.000 0.433 105 Y N 6.616 126.601 120.300 -0.524 0.000 2.364 105 Y HA 0.574 5.130 4.550 0.010 0.000 0.340 105 Y C -0.791 174.719 175.900 -0.649 0.000 0.975 105 Y CA -0.932 56.889 58.100 -0.464 0.000 1.089 105 Y CB 1.986 40.316 38.460 -0.216 0.000 1.192 105 Y HN 0.639 nan 8.280 nan 0.000 0.454 106 L N 3.085 124.075 121.223 -0.389 0.000 2.313 106 L HA 0.822 5.168 4.340 0.011 0.000 0.283 106 L C -0.211 176.608 176.870 -0.085 0.000 1.013 106 L CA -0.451 54.241 54.840 -0.247 0.000 0.816 106 L CB 1.198 43.151 42.059 -0.177 0.000 1.236 106 L HN 0.859 nan 8.230 nan 0.000 0.419 107 G N 5.527 114.296 108.800 -0.052 0.000 2.530 107 G HA2 0.655 4.621 3.960 0.011 0.000 0.316 107 G HA3 0.655 4.621 3.960 0.011 0.000 0.316 107 G C -1.214 173.676 174.900 -0.017 0.000 1.298 107 G CA -0.415 44.669 45.100 -0.026 0.000 0.948 107 G HN 0.523 nan 8.290 nan 0.000 0.486 108 I N 2.016 122.580 120.570 -0.011 0.000 2.418 108 I HA 0.420 4.596 4.170 0.011 0.000 0.287 108 I C 0.929 177.042 176.117 -0.008 0.000 1.008 108 I CA -0.630 60.667 61.300 -0.006 0.000 1.104 108 I CB 2.134 40.133 38.000 -0.001 0.000 1.264 108 I HN 0.550 nan 8.210 nan 0.000 0.438 109 G N 3.172 111.966 108.800 -0.010 0.000 2.572 109 G HA2 0.123 4.090 3.960 0.011 0.000 0.261 109 G HA3 0.123 4.090 3.960 0.011 0.000 0.261 109 G C 0.344 175.237 174.900 -0.011 0.000 1.197 109 G CA -0.397 44.696 45.100 -0.012 0.000 0.870 109 G HN 0.694 nan 8.290 nan 0.000 0.548 110 N N -0.277 118.416 118.700 -0.012 0.000 2.457 110 N HA 0.281 5.027 4.740 0.011 0.000 0.180 110 N C 0.986 176.486 175.510 -0.017 0.000 1.050 110 N CA 1.234 54.277 53.050 -0.012 0.000 0.906 110 N CB 0.225 38.706 38.487 -0.010 0.000 0.968 110 N HN 1.091 nan 8.380 nan 0.000 0.445 111 G N -1.420 107.367 108.800 -0.022 0.000 2.576 111 G HA2 -0.078 3.888 3.960 0.011 0.000 0.686 111 G HA3 -0.078 3.888 3.960 0.011 0.000 0.686 111 G C -1.032 173.844 174.900 -0.039 0.000 1.242 111 G CA -0.888 44.194 45.100 -0.031 0.000 0.819 111 G HN -0.006 nan 8.290 nan 0.000 0.655 112 T N 1.422 115.945 114.554 -0.052 0.000 2.809 112 T HA 0.493 4.849 4.350 0.011 0.000 0.296 112 T C 0.233 174.865 174.700 -0.112 0.000 1.015 112 T CA -0.326 61.734 62.100 -0.067 0.000 0.954 112 T CB 1.578 70.415 68.868 -0.053 0.000 0.950 112 T HN 0.784 nan 8.240 nan 0.000 0.450 113 Q N 3.939 123.643 119.800 -0.159 0.000 2.286 113 Q HA 0.276 4.622 4.340 0.011 0.000 0.265 113 Q C -0.832 174.928 176.000 -0.399 0.000 1.080 113 Q CA 0.238 55.857 55.803 -0.307 0.000 0.906 113 Q CB -0.108 28.401 28.738 -0.381 0.000 1.227 113 Q HN 0.628 nan 8.270 nan 0.000 0.409 114 I N 5.588 125.955 120.570 -0.338 0.000 2.321 114 I HA 0.191 4.368 4.170 0.011 0.000 0.291 114 I C -0.813 175.139 176.117 -0.275 0.000 0.998 114 I CA -0.910 60.249 61.300 -0.235 0.000 1.227 114 I CB 0.507 38.442 38.000 -0.108 0.000 1.368 114 I HN 0.594 nan 8.210 nan 0.000 0.466 115 Y N 5.568 125.869 120.300 0.001 0.000 2.328 115 Y HA 0.447 5.003 4.550 0.011 0.000 0.337 115 Y C 0.074 175.974 175.900 0.001 0.000 1.008 115 Y CA -0.805 57.295 58.100 0.001 0.000 1.129 115 Y CB 1.574 40.034 38.460 0.000 0.000 1.185 115 Y HN 0.163 nan 8.280 nan 0.000 0.476 116 V N 5.633 125.646 119.914 0.165 0.000 2.448 116 V HA 0.371 4.497 4.120 0.011 0.000 0.295 116 V C 0.090 176.227 176.094 0.073 0.000 1.025 116 V CA -1.111 61.243 62.300 0.090 0.000 0.859 116 V CB 1.630 33.486 31.823 0.055 0.000 0.988 116 V HN 0.589 nan 8.190 nan 0.000 0.431 117 I N 3.511 124.111 120.570 0.050 0.000 2.556 117 I HA 0.131 4.307 4.170 0.011 0.000 0.284 117 I C 0.279 176.410 176.117 0.023 0.000 1.114 117 I CA 0.165 61.483 61.300 0.030 0.000 1.418 117 I CB 0.549 38.562 38.000 0.020 0.000 1.394 117 I HN 0.583 nan 8.210 nan 0.000 0.552 118 D N 8.924 129.334 120.400 0.017 0.000 2.365 118 D HA 0.281 4.927 4.640 0.011 0.000 0.237 118 D C -1.799 174.505 176.300 0.007 0.000 1.190 118 D CA -1.348 52.659 54.000 0.012 0.000 0.867 118 D CB 0.731 41.538 40.800 0.011 0.000 1.050 118 D HN 0.275 nan 8.370 nan 0.000 0.491 119 P HA 0.495 nan 4.420 nan 0.000 0.341 119 P C -0.483 176.820 177.300 0.004 0.000 1.297 119 P CA -0.489 62.614 63.100 0.005 0.000 0.761 119 P CB 1.410 33.113 31.700 0.006 0.000 1.574 120 E N 0.000 120.202 120.200 0.003 0.000 2.725 120 E HA 0.000 4.356 4.350 0.011 0.000 0.291 120 E CA 0.000 56.401 56.400 0.002 0.000 0.976 120 E CB 0.000 29.701 29.700 0.001 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440