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 2aag_1_D DATA FIRST_RESID 1 DATA SEQUENCE PLLKFDLFYG RTDAQIKSLL DAAHGAMVDA FGVPANDRYQ TVSQHRPGEM DATA SEQUENCE VLEDTGLGYG RSSAVVLLTV ISRPRSEEQK VCFYKLLTGA LERDCGISPD DATA SEQUENCE DVIVALVENS DADWSFGRGR AEFLTGDLV 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.493 177.300 0.321 0.000 1.155 1 P CA 0.000 63.168 63.100 0.113 0.000 0.800 1 P CB 0.000 31.805 31.700 0.176 0.000 0.726 2 L N 1.615 123.101 121.223 0.438 0.000 2.313 2 L HA 0.587 4.926 4.340 -0.001 0.000 0.283 2 L C -1.324 175.706 176.870 0.266 0.000 1.013 2 L CA -0.729 54.358 54.840 0.411 0.000 0.816 2 L CB 0.868 43.175 42.059 0.414 0.000 1.236 2 L HN 0.336 nan 8.230 nan 0.000 0.419 3 L N 5.571 126.935 121.223 0.235 0.000 2.305 3 L HA 0.484 4.824 4.340 -0.001 0.000 0.284 3 L C -0.432 176.465 176.870 0.044 0.000 1.013 3 L CA -0.657 54.226 54.840 0.072 0.000 0.819 3 L CB 1.728 43.837 42.059 0.085 0.000 1.227 3 L HN 0.549 nan 8.230 nan 0.000 0.417 4 K N 4.206 124.549 120.400 -0.095 0.000 2.358 4 K HA 0.550 4.870 4.320 -0.001 0.000 0.260 4 K C -1.354 175.175 176.600 -0.118 0.000 0.956 4 K CA -0.509 55.791 56.287 0.021 0.000 0.834 4 K CB 1.916 34.444 32.500 0.046 0.000 1.102 4 K HN 0.191 nan 8.250 nan 0.000 0.431 5 F N 1.633 121.619 119.950 0.060 0.000 2.427 5 F HA 0.259 4.785 4.527 -0.001 0.000 0.346 5 F C 0.428 176.240 175.800 0.019 0.000 1.120 5 F CA -0.714 57.310 58.000 0.039 0.000 1.033 5 F CB 1.205 40.224 39.000 0.032 0.000 1.126 5 F HN 0.314 nan 8.300 nan 0.000 0.462 6 D N 5.163 125.662 120.400 0.165 0.000 2.256 6 D HA 0.580 5.219 4.640 -0.001 0.000 0.240 6 D C -0.532 175.796 176.300 0.047 0.000 1.062 6 D CA -0.158 53.921 54.000 0.133 0.000 0.832 6 D CB 2.166 43.011 40.800 0.076 0.000 1.135 6 D HN 0.528 nan 8.370 nan 0.000 0.484 7 L N -1.728 119.513 121.223 0.030 0.000 2.403 7 L HA 0.652 4.992 4.340 -0.001 0.000 0.253 7 L C -1.127 175.670 176.870 -0.121 0.000 1.045 7 L CA -1.089 53.710 54.840 -0.067 0.000 0.845 7 L CB 1.325 43.391 42.059 0.011 0.000 1.447 7 L HN -0.031 nan 8.230 nan 0.000 0.411 8 F N 0.314 120.309 119.950 0.076 0.000 2.389 8 F HA 0.458 4.984 4.527 -0.001 0.000 0.337 8 F C 0.202 176.031 175.800 0.048 0.000 1.112 8 F CA 0.037 58.087 58.000 0.082 0.000 1.192 8 F CB 0.366 39.425 39.000 0.099 0.000 1.185 8 F HN 0.289 nan 8.300 nan 0.000 0.552 9 Y N 0.781 121.246 120.300 0.275 0.000 2.788 9 Y HA 0.293 4.843 4.550 0.001 0.000 0.341 9 Y C 1.301 177.278 175.900 0.129 0.000 1.258 9 Y CA 1.361 59.551 58.100 0.149 0.000 1.503 9 Y CB 0.174 38.700 38.460 0.109 0.000 1.325 9 Y HN 0.751 nan 8.280 nan 0.000 0.614 10 G N 1.404 110.369 108.800 0.274 0.000 3.259 10 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.217 10 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.217 10 G C 0.046 175.013 174.900 0.111 0.000 0.993 10 G CA -0.794 44.404 45.100 0.163 0.000 0.836 10 G HN 0.467 nan 8.290 nan 0.000 0.514 11 R N 1.836 122.398 120.500 0.102 0.000 2.490 11 R HA 0.537 4.876 4.340 -0.001 0.000 0.278 11 R C 1.027 177.360 176.300 0.055 0.000 1.069 11 R CA 0.404 56.540 56.100 0.060 0.000 1.080 11 R CB 0.783 31.104 30.300 0.036 0.000 1.030 11 R HN 0.349 nan 8.270 nan 0.000 0.491 12 T N -1.457 113.118 114.554 0.034 0.000 2.813 12 T HA 0.010 4.359 4.350 -0.001 0.000 0.297 12 T C 0.687 175.394 174.700 0.012 0.000 1.036 12 T CA -0.721 61.394 62.100 0.025 0.000 1.044 12 T CB 0.642 69.520 68.868 0.015 0.000 0.993 12 T HN 0.408 nan 8.240 nan 0.000 0.535 13 D N 0.882 121.287 120.400 0.009 0.000 2.178 13 D HA -0.022 4.618 4.640 -0.001 0.000 0.201 13 D C 2.295 178.584 176.300 -0.019 0.000 0.980 13 D CA 1.593 55.590 54.000 -0.006 0.000 0.842 13 D CB -0.699 40.099 40.800 -0.003 0.000 0.948 13 D HN 0.743 nan 8.370 nan 0.000 0.472 14 A N 0.440 123.253 122.820 -0.012 0.000 1.902 14 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 14 A C 2.101 179.671 177.584 -0.022 0.000 1.181 14 A CA 1.411 53.438 52.037 -0.017 0.000 0.623 14 A CB -0.553 18.441 19.000 -0.009 0.000 0.818 14 A HN 0.220 nan 8.150 nan 0.000 0.443 15 Q N -0.472 119.318 119.800 -0.016 0.000 2.084 15 Q HA -0.098 4.242 4.340 -0.001 0.000 0.202 15 Q C 2.030 178.005 176.000 -0.041 0.000 0.978 15 Q CA 1.512 57.303 55.803 -0.019 0.000 0.844 15 Q CB -0.346 28.390 28.738 -0.004 0.000 0.898 15 Q HN 0.741 nan 8.270 nan 0.000 0.426 16 I N 0.956 121.496 120.570 -0.051 0.000 2.208 16 I HA -0.336 3.833 4.170 -0.001 0.000 0.245 16 I C 2.531 178.574 176.117 -0.124 0.000 1.097 16 I CA 1.325 62.567 61.300 -0.096 0.000 1.363 16 I CB -0.338 37.610 38.000 -0.087 0.000 1.051 16 I HN 0.188 nan 8.210 nan 0.000 0.413 17 K N 0.637 120.986 120.400 -0.085 0.000 2.097 17 K HA -0.212 4.107 4.320 -0.001 0.000 0.206 17 K C 2.355 178.909 176.600 -0.077 0.000 1.049 17 K CA 1.757 57.994 56.287 -0.084 0.000 0.933 17 K CB -0.106 32.361 32.500 -0.055 0.000 0.717 17 K HN 0.181 nan 8.250 nan 0.000 0.442 18 S N 1.038 116.703 115.700 -0.058 0.000 2.359 18 S HA -0.163 4.306 4.470 -0.001 0.000 0.224 18 S C 1.946 176.516 174.600 -0.049 0.000 1.035 18 S CA 1.157 59.333 58.200 -0.040 0.000 1.018 18 S CB -0.404 62.780 63.200 -0.026 0.000 0.876 18 S HN 0.463 nan 8.310 nan 0.000 0.448 19 L N 0.897 122.072 121.223 -0.080 0.000 1.989 19 L HA -0.112 4.227 4.340 -0.001 0.000 0.211 19 L C 2.381 179.151 176.870 -0.165 0.000 1.071 19 L CA 1.976 56.750 54.840 -0.110 0.000 0.749 19 L CB -0.582 41.383 42.059 -0.156 0.000 0.890 19 L HN 0.444 nan 8.230 nan 0.000 0.431 20 L N -0.428 120.639 121.223 -0.260 0.000 2.046 20 L HA -0.241 4.098 4.340 -0.001 0.000 0.208 20 L C 2.318 179.170 176.870 -0.030 0.000 1.077 20 L CA 1.299 55.979 54.840 -0.267 0.000 0.747 20 L CB -0.765 41.138 42.059 -0.259 0.000 0.896 20 L HN 0.305 nan 8.230 nan 0.000 0.432 21 D N 0.345 120.731 120.400 -0.023 0.000 2.117 21 D HA -0.154 4.485 4.640 -0.001 0.000 0.197 21 D C 2.240 178.590 176.300 0.084 0.000 0.987 21 D CA 1.529 55.556 54.000 0.045 0.000 0.829 21 D CB -0.078 40.730 40.800 0.014 0.000 0.961 21 D HN 0.295 nan 8.370 nan 0.000 0.460 22 A N 1.053 123.903 122.820 0.050 0.000 1.877 22 A HA -0.060 4.259 4.320 -0.001 0.000 0.216 22 A C 2.321 179.966 177.584 0.102 0.000 1.186 22 A CA 2.381 54.452 52.037 0.057 0.000 0.620 22 A CB -0.825 18.195 19.000 0.032 0.000 0.822 22 A HN 0.238 nan 8.150 nan 0.000 0.443 23 A N -1.029 121.887 122.820 0.161 0.000 1.902 23 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 23 A C 2.023 179.782 177.584 0.293 0.000 1.181 23 A CA 2.169 54.378 52.037 0.286 0.000 0.623 23 A CB -0.927 18.384 19.000 0.518 0.000 0.818 23 A HN 0.758 nan 8.150 nan 0.000 0.443 24 H N -0.208 118.960 119.070 0.162 0.000 2.352 24 H HA -0.073 4.483 4.556 -0.001 0.000 0.299 24 H C 2.165 177.523 175.328 0.049 0.000 1.097 24 H CA 2.010 58.116 56.048 0.097 0.000 1.311 24 H CB -0.638 29.157 29.762 0.055 0.000 1.377 24 H HN 0.337 nan 8.280 nan 0.000 0.504 25 G N -0.227 108.568 108.800 -0.010 0.000 2.446 25 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.217 25 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.217 25 G C 1.922 176.776 174.900 -0.077 0.000 1.168 25 G CA 1.092 46.148 45.100 -0.074 0.000 0.771 25 G HN 0.626 nan 8.290 nan 0.000 0.551 26 A N 0.205 123.033 122.820 0.012 0.000 1.930 26 A HA 0.072 4.392 4.320 -0.001 0.000 0.217 26 A C 2.291 179.901 177.584 0.043 0.000 1.175 26 A CA 1.889 53.961 52.037 0.059 0.000 0.627 26 A CB -0.362 18.701 19.000 0.106 0.000 0.815 26 A HN 0.351 nan 8.150 nan 0.000 0.443 27 M N 0.042 119.607 119.600 -0.058 0.000 2.117 27 M HA -0.096 4.384 4.480 -0.001 0.000 0.262 27 M C 2.009 178.016 176.300 -0.488 0.000 1.065 27 M CA 1.767 56.720 55.300 -0.578 0.000 1.114 27 M CB -0.680 31.630 32.600 -0.484 0.000 1.361 27 M HN 0.233 nan 8.290 nan 0.000 0.408 28 V N 0.921 120.622 119.914 -0.354 0.000 2.358 28 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 28 V C 1.930 177.930 176.094 -0.156 0.000 1.047 28 V CA 1.923 64.068 62.300 -0.258 0.000 1.035 28 V CB -0.904 30.733 31.823 -0.310 0.000 0.658 28 V HN 0.363 nan 8.190 nan 0.000 0.452 29 D N 0.604 120.919 120.400 -0.141 0.000 2.104 29 D HA -0.145 4.494 4.640 -0.001 0.000 0.194 29 D C 2.198 178.459 176.300 -0.065 0.000 0.994 29 D CA 1.811 55.764 54.000 -0.079 0.000 0.830 29 D CB -0.331 40.437 40.800 -0.054 0.000 0.959 29 D HN 0.445 nan 8.370 nan 0.000 0.452 30 A N -0.054 122.691 122.820 -0.125 0.000 1.897 30 A HA -0.085 4.235 4.320 -0.001 0.000 0.215 30 A C 1.713 179.355 177.584 0.096 0.000 1.181 30 A CA 0.883 52.869 52.037 -0.086 0.000 0.620 30 A CB -0.498 18.382 19.000 -0.200 0.000 0.821 30 A HN 0.133 nan 8.150 nan 0.000 0.443 31 F N -0.961 118.916 119.950 -0.122 0.000 2.714 31 F HA 0.323 4.850 4.527 -0.001 0.000 0.294 31 F C 1.977 177.715 175.800 -0.105 0.000 1.120 31 F CA -0.133 57.784 58.000 -0.137 0.000 1.398 31 F CB -0.828 38.052 39.000 -0.200 0.000 1.120 31 F HN 0.366 nan 8.300 nan 0.000 0.589 32 G N 1.192 110.042 108.800 0.083 0.000 2.179 32 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.257 32 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.257 32 G C 0.321 175.229 174.900 0.012 0.000 1.010 32 G CA 0.323 45.438 45.100 0.025 0.000 0.736 32 G HN 0.485 nan 8.290 nan 0.000 0.513 33 V N -2.491 117.435 119.914 0.020 0.000 3.083 33 V HA 0.778 4.898 4.120 -0.001 0.000 0.306 33 V C -1.089 174.999 176.094 -0.010 0.000 1.077 33 V CA -2.077 60.227 62.300 0.006 0.000 1.073 33 V CB 0.689 32.526 31.823 0.024 0.000 1.081 33 V HN 0.103 nan 8.190 nan 0.000 0.474 34 P HA 0.209 nan 4.420 nan 0.000 0.267 34 P C 0.611 177.915 177.300 0.008 0.000 1.200 34 P CA 0.467 63.561 63.100 -0.010 0.000 0.772 34 P CB 0.625 32.312 31.700 -0.022 0.000 0.855 35 A N 2.957 125.787 122.820 0.016 0.000 2.070 35 A HA -0.191 4.129 4.320 -0.001 0.000 0.220 35 A C 1.318 178.996 177.584 0.155 0.000 1.159 35 A CA 1.612 53.694 52.037 0.076 0.000 0.656 35 A CB -1.107 17.924 19.000 0.053 0.000 0.800 35 A HN 0.709 nan 8.150 nan 0.000 0.453 36 N N -0.470 118.253 118.700 0.039 0.000 2.268 36 N HA 0.050 4.789 4.740 -0.001 0.000 0.204 36 N C -0.287 175.173 175.510 -0.082 0.000 1.124 36 N CA 0.257 53.285 53.050 -0.036 0.000 0.838 36 N CB -0.323 38.125 38.487 -0.066 0.000 0.994 36 N HN 0.206 nan 8.380 nan 0.000 0.489 37 D N 1.235 121.642 120.400 0.013 0.000 2.551 37 D HA 0.073 4.713 4.640 -0.001 0.000 0.223 37 D C -0.722 175.642 176.300 0.107 0.000 1.144 37 D CA -0.064 53.967 54.000 0.051 0.000 1.025 37 D CB -0.189 40.647 40.800 0.059 0.000 1.085 37 D HN 0.208 nan 8.370 nan 0.000 0.506 38 R N 2.887 123.204 120.500 -0.304 0.000 2.473 38 R HA 0.344 4.683 4.340 -0.001 0.000 0.303 38 R C -1.647 174.270 176.300 -0.638 0.000 1.002 38 R CA -0.689 55.209 56.100 -0.336 0.000 0.884 38 R CB 0.543 30.487 30.300 -0.593 0.000 1.173 38 R HN 0.124 nan 8.270 nan 0.000 0.464 39 Y N 2.623 122.995 120.300 0.119 0.000 2.317 39 Y HA 0.304 4.854 4.550 -0.001 0.000 0.325 39 Y C -0.667 175.347 175.900 0.190 0.000 1.066 39 Y CA -0.615 57.584 58.100 0.164 0.000 1.203 39 Y CB 2.231 40.843 38.460 0.254 0.000 1.127 39 Y HN 0.419 nan 8.280 nan 0.000 0.451 40 Q N 1.735 121.683 119.800 0.247 0.000 2.331 40 Q HA 0.691 5.030 4.340 -0.001 0.000 0.272 40 Q C -0.831 175.311 176.000 0.238 0.000 1.062 40 Q CA -1.030 54.951 55.803 0.297 0.000 0.806 40 Q CB 3.269 32.170 28.738 0.271 0.000 1.312 40 Q HN 0.672 nan 8.270 nan 0.000 0.431 41 T N -2.006 112.719 114.554 0.285 0.000 2.907 41 T HA 0.799 5.149 4.350 -0.001 0.000 0.292 41 T C -0.718 174.127 174.700 0.242 0.000 1.043 41 T CA -0.687 61.531 62.100 0.197 0.000 1.003 41 T CB 1.516 70.473 68.868 0.149 0.000 1.084 41 T HN 0.264 nan 8.240 nan 0.000 0.483 42 V N 1.803 121.788 119.914 0.118 0.000 2.577 42 V HA 0.641 4.760 4.120 -0.001 0.000 0.303 42 V C -0.426 175.667 176.094 -0.003 0.000 1.042 42 V CA -0.761 61.588 62.300 0.082 0.000 0.872 42 V CB 2.175 33.982 31.823 -0.025 0.000 0.998 42 V HN 1.120 nan 8.190 nan 0.000 0.423 43 S N 4.238 119.917 115.700 -0.034 0.000 2.478 43 S HA 0.554 5.023 4.470 -0.001 0.000 0.312 43 S C -0.699 173.669 174.600 -0.387 0.000 1.094 43 S CA -0.720 57.359 58.200 -0.201 0.000 1.081 43 S CB 1.514 64.602 63.200 -0.186 0.000 1.007 43 S HN 0.732 nan 8.310 nan 0.000 0.475 44 Q N 2.436 121.900 119.800 -0.560 0.000 2.256 44 Q HA 0.427 4.767 4.340 -0.001 0.000 0.257 44 Q C -0.828 174.629 176.000 -0.906 0.000 0.936 44 Q CA -0.636 54.708 55.803 -0.764 0.000 0.903 44 Q CB 1.261 29.322 28.738 -1.128 0.000 1.263 44 Q HN 0.649 nan 8.270 nan 0.000 0.440 45 H N 1.263 120.124 119.070 -0.348 0.000 2.622 45 H HA 0.397 4.953 4.556 -0.001 0.000 0.363 45 H C -0.372 175.183 175.328 0.378 0.000 1.151 45 H CA -0.663 55.382 56.048 -0.004 0.000 1.184 45 H CB 1.622 31.325 29.762 -0.098 0.000 1.643 45 H HN 0.408 nan 8.280 nan 0.000 0.531 46 R N 1.826 122.659 120.500 0.554 0.000 2.637 46 R HA 0.104 4.443 4.340 -0.001 0.000 0.269 46 R C -1.497 175.065 176.300 0.437 0.000 1.089 46 R CA -1.443 54.941 56.100 0.473 0.000 1.177 46 R CB 0.225 30.702 30.300 0.295 0.000 1.091 46 R HN 0.358 nan 8.270 nan 0.000 0.540 47 P HA -0.183 nan 4.420 nan 0.000 0.217 47 P C 0.981 178.368 177.300 0.145 0.000 1.148 47 P CA 1.487 64.591 63.100 0.007 0.000 0.834 47 P CB 0.065 31.719 31.700 -0.077 0.000 0.783 48 G N -0.765 108.127 108.800 0.152 0.000 2.625 48 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.214 48 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.214 48 G C 1.040 176.036 174.900 0.160 0.000 1.132 48 G CA 0.396 45.576 45.100 0.133 0.000 0.782 48 G HN 0.344 nan 8.290 nan 0.000 0.538 49 E N -0.933 119.409 120.200 0.236 0.000 2.601 49 E HA 0.307 4.657 4.350 -0.001 0.000 0.219 49 E C 0.027 176.611 176.600 -0.026 0.000 0.964 49 E CA -0.059 56.431 56.400 0.150 0.000 1.050 49 E CB 0.632 30.484 29.700 0.253 0.000 1.068 49 E HN 0.303 nan 8.360 nan 0.000 0.496 50 M N 1.295 120.931 119.600 0.060 0.000 2.378 50 M HA 0.360 4.840 4.480 -0.001 0.000 0.289 50 M C -1.360 175.010 176.300 0.116 0.000 1.136 50 M CA -0.754 54.488 55.300 -0.097 0.000 0.917 50 M CB 3.178 35.487 32.600 -0.486 0.000 1.669 50 M HN -0.277 nan 8.290 nan 0.000 0.461 51 V N 4.875 124.812 119.914 0.039 0.000 2.409 51 V HA 0.545 4.665 4.120 -0.001 0.000 0.290 51 V C -0.876 175.242 176.094 0.040 0.000 1.017 51 V CA -0.441 61.901 62.300 0.071 0.000 0.841 51 V CB 1.812 33.661 31.823 0.044 0.000 1.003 51 V HN 0.705 nan 8.190 nan 0.000 0.426 52 L N 5.137 126.401 121.223 0.069 0.000 2.377 52 L HA 0.585 4.925 4.340 -0.001 0.000 0.270 52 L C 0.282 177.189 176.870 0.062 0.000 0.991 52 L CA -0.194 54.675 54.840 0.048 0.000 0.851 52 L CB 1.920 44.003 42.059 0.041 0.000 1.218 52 L HN 0.593 nan 8.230 nan 0.000 0.420 53 E N 1.551 121.778 120.200 0.045 0.000 3.362 53 E HA 0.245 4.594 4.350 -0.001 0.000 0.253 53 E C -0.452 176.180 176.600 0.054 0.000 0.962 53 E CA -0.377 56.049 56.400 0.042 0.000 1.399 53 E CB 0.905 30.618 29.700 0.022 0.000 1.668 53 E HN 0.672 nan 8.360 nan 0.000 0.563 54 D N -1.563 118.852 120.400 0.025 0.000 2.602 54 D HA 0.029 4.669 4.640 -0.001 0.000 0.265 54 D C -0.487 175.775 176.300 -0.062 0.000 1.454 54 D CA 0.010 54.020 54.000 0.018 0.000 0.795 54 D CB -0.059 40.737 40.800 -0.007 0.000 1.140 54 D HN 0.362 nan 8.370 nan 0.000 0.486 55 T N 0.562 115.092 114.554 -0.039 0.000 4.040 55 T HA -0.099 4.251 4.350 -0.001 0.000 0.341 55 T C 1.331 175.979 174.700 -0.088 0.000 0.758 55 T CA 1.609 63.679 62.100 -0.050 0.000 1.893 55 T CB -1.928 66.918 68.868 -0.038 0.000 1.886 55 T HN 1.264 nan 8.240 nan 0.000 0.833 56 G N -0.446 108.293 108.800 -0.102 0.000 2.148 56 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.254 56 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.254 56 G C 0.697 175.490 174.900 -0.179 0.000 0.981 56 G CA 0.432 45.465 45.100 -0.111 0.000 0.670 56 G HN 0.669 nan 8.290 nan 0.000 0.528 57 L N 0.095 121.132 121.223 -0.311 0.000 2.395 57 L HA 0.391 4.731 4.340 -0.001 0.000 0.218 57 L C 2.077 178.602 176.870 -0.575 0.000 1.130 57 L CA 0.924 55.452 54.840 -0.520 0.000 0.826 57 L CB -0.065 41.482 42.059 -0.854 0.000 0.941 57 L HN 1.115 nan 8.230 nan 0.000 0.451 58 G N -0.640 107.919 108.800 -0.402 0.000 2.255 58 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.239 58 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.239 58 G C -0.584 174.280 174.900 -0.061 0.000 1.083 58 G CA -0.637 44.347 45.100 -0.193 0.000 0.826 58 G HN 0.129 nan 8.290 nan 0.000 0.493 59 Y N -0.194 120.105 120.300 -0.002 0.000 2.402 59 Y HA 0.524 5.073 4.550 -0.001 0.000 0.332 59 Y C 1.189 177.092 175.900 0.005 0.000 0.960 59 Y CA -1.149 56.951 58.100 -0.001 0.000 1.228 59 Y CB 1.457 39.913 38.460 -0.006 0.000 1.120 59 Y HN 1.228 nan 8.280 nan 0.000 0.491 60 G N 2.882 111.771 108.800 0.148 0.000 2.182 60 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.248 60 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.248 60 G C -0.182 174.773 174.900 0.090 0.000 1.042 60 G CA -0.691 44.475 45.100 0.110 0.000 0.775 60 G HN 0.375 nan 8.290 nan 0.000 0.501 61 R N 0.705 121.259 120.500 0.090 0.000 2.221 61 R HA 0.576 4.916 4.340 -0.001 0.000 0.327 61 R C 0.645 176.991 176.300 0.076 0.000 1.033 61 R CA 0.365 56.518 56.100 0.088 0.000 0.887 61 R CB 1.243 31.606 30.300 0.106 0.000 1.057 61 R HN 0.680 nan 8.270 nan 0.000 0.455 62 S N 0.283 116.030 115.700 0.079 0.000 2.786 62 S HA 0.181 4.651 4.470 -0.001 0.000 0.307 62 S C 1.171 175.829 174.600 0.097 0.000 1.121 62 S CA -0.283 57.954 58.200 0.061 0.000 0.975 62 S CB 1.393 64.622 63.200 0.048 0.000 1.220 62 S HN 0.531 nan 8.310 nan 0.000 0.550 63 S N -0.276 115.447 115.700 0.039 0.000 2.547 63 S HA 0.043 4.512 4.470 -0.001 0.000 0.235 63 S C 1.531 176.273 174.600 0.237 0.000 0.980 63 S CA 0.457 58.685 58.200 0.047 0.000 0.941 63 S CB -0.898 62.254 63.200 -0.080 0.000 0.763 63 S HN 1.122 nan 8.310 nan 0.000 0.532 64 A N 0.972 123.888 122.820 0.159 0.000 2.251 64 A HA 0.418 4.737 4.320 -0.001 0.000 0.209 64 A C 0.923 178.594 177.584 0.145 0.000 1.187 64 A CA 0.022 52.143 52.037 0.140 0.000 0.823 64 A CB -0.529 18.518 19.000 0.079 0.000 0.846 64 A HN 0.521 nan 8.150 nan 0.000 0.486 65 V N 1.040 121.066 119.914 0.187 0.000 2.720 65 V HA 0.199 4.318 4.120 -0.001 0.000 0.307 65 V C -0.289 175.850 176.094 0.075 0.000 1.071 65 V CA 0.595 62.970 62.300 0.125 0.000 1.199 65 V CB 0.958 32.871 31.823 0.150 0.000 0.900 65 V HN 0.179 nan 8.190 nan 0.000 0.494 66 V N 7.789 127.733 119.914 0.050 0.000 2.409 66 V HA 0.440 4.559 4.120 -0.001 0.000 0.291 66 V C -0.293 175.819 176.094 0.030 0.000 1.020 66 V CA -0.662 61.679 62.300 0.067 0.000 0.848 66 V CB 1.375 33.275 31.823 0.128 0.000 0.990 66 V HN 0.829 nan 8.190 nan 0.000 0.430 67 L N 6.546 127.776 121.223 0.011 0.000 2.287 67 L HA 0.733 5.073 4.340 -0.001 0.000 0.287 67 L C -0.955 175.894 176.870 -0.035 0.000 1.022 67 L CA -0.304 54.519 54.840 -0.027 0.000 0.814 67 L CB 1.385 43.405 42.059 -0.065 0.000 1.217 67 L HN 0.636 nan 8.230 nan 0.000 0.420 68 L N 4.809 125.981 121.223 -0.085 0.000 2.325 68 L HA 0.664 5.003 4.340 -0.001 0.000 0.281 68 L C -0.510 176.291 176.870 -0.115 0.000 1.004 68 L CA 0.270 54.980 54.840 -0.216 0.000 0.823 68 L CB 1.868 43.757 42.059 -0.283 0.000 1.236 68 L HN 0.692 nan 8.230 nan 0.000 0.415 69 T N 4.621 119.105 114.554 -0.117 0.000 2.794 69 T HA 0.631 4.981 4.350 -0.001 0.000 0.280 69 T C -0.651 174.050 174.700 0.001 0.000 0.987 69 T CA -0.342 61.743 62.100 -0.026 0.000 0.993 69 T CB 1.341 70.204 68.868 -0.010 0.000 0.939 69 T HN 0.371 nan 8.240 nan 0.000 0.449 70 V N 5.079 125.041 119.914 0.081 0.000 2.459 70 V HA 0.523 4.643 4.120 -0.001 0.000 0.295 70 V C -0.146 176.034 176.094 0.144 0.000 1.029 70 V CA -0.868 61.511 62.300 0.131 0.000 0.874 70 V CB 1.503 33.449 31.823 0.206 0.000 0.985 70 V HN 0.781 nan 8.190 nan 0.000 0.438 71 I N 3.598 124.281 120.570 0.188 0.000 2.377 71 I HA 0.669 4.838 4.170 -0.001 0.000 0.293 71 I C 0.086 176.424 176.117 0.368 0.000 0.987 71 I CA 0.060 61.493 61.300 0.222 0.000 1.185 71 I CB 1.846 39.938 38.000 0.152 0.000 1.341 71 I HN 0.669 nan 8.210 nan 0.000 0.455 72 S N 5.442 121.321 115.700 0.298 0.000 2.550 72 S HA 0.523 4.993 4.470 -0.001 0.000 0.270 72 S C -0.537 174.160 174.600 0.162 0.000 1.145 72 S CA -0.866 57.460 58.200 0.210 0.000 0.852 72 S CB 1.555 64.735 63.200 -0.034 0.000 1.119 72 S HN 0.572 nan 8.310 nan 0.000 0.465 73 R N 1.563 122.089 120.500 0.043 0.000 2.827 73 R HA 0.229 4.569 4.340 -0.001 0.000 0.269 73 R C -2.397 173.805 176.300 -0.163 0.000 1.048 73 R CA -1.102 54.952 56.100 -0.076 0.000 1.173 73 R CB -0.305 29.816 30.300 -0.298 0.000 1.070 73 R HN 0.437 nan 8.270 nan 0.000 0.498 74 P HA -0.010 nan 4.420 nan 0.000 0.265 74 P C -0.770 176.389 177.300 -0.234 0.000 1.193 74 P CA 0.617 63.624 63.100 -0.154 0.000 0.765 74 P CB 0.625 32.261 31.700 -0.107 0.000 0.823 75 R N 1.321 121.665 120.500 -0.260 0.000 2.803 75 R HA 0.438 4.778 4.340 -0.001 0.000 0.276 75 R C 0.172 176.372 176.300 -0.167 0.000 0.978 75 R CA -0.806 55.106 56.100 -0.313 0.000 0.939 75 R CB 1.422 31.377 30.300 -0.575 0.000 1.179 75 R HN 0.526 nan 8.270 nan 0.000 0.472 76 S N -0.401 115.227 115.700 -0.120 0.000 2.584 76 S HA -0.019 4.451 4.470 -0.001 0.000 0.270 76 S C 1.126 175.705 174.600 -0.035 0.000 1.346 76 S CA -0.300 57.864 58.200 -0.060 0.000 1.018 76 S CB 1.104 64.281 63.200 -0.039 0.000 0.899 76 S HN 0.722 nan 8.310 nan 0.000 0.542 77 E N 0.868 121.062 120.200 -0.010 0.000 2.160 77 E HA -0.226 4.124 4.350 -0.001 0.000 0.195 77 E C 1.542 178.152 176.600 0.017 0.000 0.991 77 E CA 1.592 58.001 56.400 0.015 0.000 0.810 77 E CB -0.150 29.566 29.700 0.025 0.000 0.742 77 E HN 0.850 nan 8.360 nan 0.000 0.466 78 E N 0.316 120.523 120.200 0.013 0.000 2.106 78 E HA -0.170 4.179 4.350 -0.001 0.000 0.192 78 E C 2.135 178.751 176.600 0.027 0.000 0.984 78 E CA 1.120 57.531 56.400 0.018 0.000 0.806 78 E CB 0.003 29.713 29.700 0.016 0.000 0.750 78 E HN 0.303 nan 8.360 nan 0.000 0.458 79 Q N 0.494 120.320 119.800 0.044 0.000 2.084 79 Q HA -0.173 4.166 4.340 -0.001 0.000 0.202 79 Q C 1.934 178.052 176.000 0.197 0.000 0.978 79 Q CA 1.348 57.230 55.803 0.131 0.000 0.844 79 Q CB -0.040 28.781 28.738 0.137 0.000 0.898 79 Q HN 0.180 nan 8.270 nan 0.000 0.426 80 K N -0.146 120.305 120.400 0.084 0.000 2.025 80 K HA -0.101 4.219 4.320 -0.001 0.000 0.207 80 K C 2.098 178.400 176.600 -0.497 0.000 1.049 80 K CA 1.268 57.493 56.287 -0.103 0.000 0.933 80 K CB -0.157 32.299 32.500 -0.073 0.000 0.714 80 K HN -0.004 nan 8.250 nan 0.000 0.438 81 V N 1.299 121.098 119.914 -0.192 0.000 2.332 81 V HA -0.321 3.798 4.120 -0.001 0.000 0.248 81 V C 2.408 178.451 176.094 -0.085 0.000 1.055 81 V CA 1.605 63.854 62.300 -0.086 0.000 1.038 81 V CB -0.431 31.416 31.823 0.040 0.000 0.651 81 V HN 0.463 nan 8.190 nan 0.000 0.450 82 C N -0.758 118.512 119.300 -0.049 0.000 2.425 82 C HA -0.140 4.320 4.460 -0.001 0.000 0.277 82 C C 2.545 177.508 174.990 -0.045 0.000 1.280 82 C CA 0.967 59.972 59.018 -0.021 0.000 1.744 82 C CB -1.167 26.580 27.740 0.012 0.000 1.989 82 C HN 0.675 nan 8.230 nan 0.000 0.491 83 F N 1.264 121.055 119.950 -0.265 0.000 2.102 83 F HA -0.158 4.369 4.527 -0.001 0.000 0.298 83 F C 2.126 177.818 175.800 -0.180 0.000 1.105 83 F CA 1.619 59.415 58.000 -0.340 0.000 1.239 83 F CB -0.991 37.687 39.000 -0.536 0.000 0.991 83 F HN 0.298 nan 8.300 nan 0.000 0.474 84 Y N 0.554 120.675 120.300 -0.299 0.000 2.207 84 Y HA -0.168 4.382 4.550 -0.001 0.000 0.287 84 Y C 2.446 178.177 175.900 -0.282 0.000 1.156 84 Y CA 1.463 59.336 58.100 -0.379 0.000 1.182 84 Y CB -1.366 36.991 38.460 -0.172 0.000 0.979 84 Y HN 0.073 nan 8.280 nan 0.000 0.521 85 K N -0.688 119.690 120.400 -0.037 0.000 2.062 85 K HA -0.088 4.231 4.320 -0.001 0.000 0.205 85 K C 1.902 178.455 176.600 -0.079 0.000 1.051 85 K CA 0.723 56.985 56.287 -0.042 0.000 0.941 85 K CB -0.345 32.147 32.500 -0.013 0.000 0.719 85 K HN 0.062 nan 8.250 nan 0.000 0.440 86 L N 0.836 122.001 121.223 -0.097 0.000 2.042 86 L HA -0.156 4.184 4.340 -0.001 0.000 0.210 86 L C 2.146 178.951 176.870 -0.108 0.000 1.076 86 L CA 1.378 56.172 54.840 -0.076 0.000 0.749 86 L CB -0.917 41.119 42.059 -0.038 0.000 0.893 86 L HN 0.183 nan 8.230 nan 0.000 0.432 87 L N -0.623 120.455 121.223 -0.241 0.000 1.994 87 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 87 L C 2.604 179.393 176.870 -0.135 0.000 1.071 87 L CA 2.449 57.140 54.840 -0.249 0.000 0.745 87 L CB -0.950 40.746 42.059 -0.605 0.000 0.892 87 L HN 0.506 nan 8.230 nan 0.000 0.431 88 T N -3.659 110.814 114.554 -0.136 0.000 2.867 88 T HA -0.029 4.321 4.350 -0.001 0.000 0.268 88 T C 1.942 176.607 174.700 -0.059 0.000 1.057 88 T CA 0.741 62.787 62.100 -0.089 0.000 1.136 88 T CB -1.349 67.460 68.868 -0.098 0.000 0.874 88 T HN 0.410 nan 8.240 nan 0.000 0.466 89 G N 1.354 110.121 108.800 -0.055 0.000 2.418 89 G HA2 0.066 4.026 3.960 -0.001 0.000 0.217 89 G HA3 0.066 4.026 3.960 -0.001 0.000 0.217 89 G C 1.877 176.762 174.900 -0.025 0.000 1.158 89 G CA 0.761 45.840 45.100 -0.035 0.000 0.771 89 G HN 0.716 nan 8.290 nan 0.000 0.545 90 A N 0.491 123.296 122.820 -0.024 0.000 1.897 90 A HA 0.194 4.514 4.320 -0.001 0.000 0.215 90 A C 2.430 180.012 177.584 -0.003 0.000 1.181 90 A CA 1.031 53.063 52.037 -0.008 0.000 0.620 90 A CB -0.369 18.632 19.000 0.003 0.000 0.821 90 A HN 0.325 nan 8.150 nan 0.000 0.443 91 L N -0.738 120.482 121.223 -0.004 0.000 2.046 91 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 91 L C 2.654 179.522 176.870 -0.004 0.000 1.077 91 L CA 1.933 56.775 54.840 0.003 0.000 0.747 91 L CB -0.601 41.463 42.059 0.009 0.000 0.896 91 L HN 0.598 nan 8.230 nan 0.000 0.432 92 E N 0.458 120.650 120.200 -0.012 0.000 2.077 92 E HA -0.267 4.083 4.350 -0.001 0.000 0.193 92 E C 2.385 178.981 176.600 -0.006 0.000 0.989 92 E CA 1.191 57.585 56.400 -0.011 0.000 0.800 92 E CB 0.097 29.787 29.700 -0.017 0.000 0.746 92 E HN 0.279 nan 8.360 nan 0.000 0.452 93 R N -0.022 120.474 120.500 -0.007 0.000 2.062 93 R HA -0.107 4.232 4.340 -0.001 0.000 0.229 93 R C 1.277 177.575 176.300 -0.002 0.000 1.128 93 R CA 1.866 57.963 56.100 -0.005 0.000 0.960 93 R CB 0.133 30.430 30.300 -0.005 0.000 0.855 93 R HN 0.147 nan 8.270 nan 0.000 0.432 94 D N -1.134 119.265 120.400 -0.001 0.000 2.327 94 D HA 0.023 4.662 4.640 -0.001 0.000 0.205 94 D C 1.139 177.438 176.300 -0.001 0.000 0.989 94 D CA 0.581 54.581 54.000 -0.000 0.000 0.873 94 D CB 0.401 41.203 40.800 0.002 0.000 0.955 94 D HN 0.295 nan 8.370 nan 0.000 0.515 95 C N -0.768 118.532 119.300 -0.000 0.000 3.559 95 C HA 0.475 4.935 4.460 -0.001 0.000 0.314 95 C C 1.658 176.650 174.990 0.003 0.000 1.419 95 C CA -0.022 58.995 59.018 -0.000 0.000 1.775 95 C CB 0.116 27.856 27.740 -0.000 0.000 2.430 95 C HN 0.433 nan 8.230 nan 0.000 0.686 96 G N 1.953 110.755 108.800 0.002 0.000 2.179 96 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.257 96 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.257 96 G C -0.125 174.778 174.900 0.006 0.000 1.010 96 G CA 0.091 45.193 45.100 0.004 0.000 0.736 96 G HN 0.620 nan 8.290 nan 0.000 0.513 97 I N 1.381 121.954 120.570 0.005 0.000 2.352 97 I HA 0.290 4.460 4.170 -0.001 0.000 0.290 97 I C 1.220 177.335 176.117 -0.004 0.000 1.036 97 I CA -0.290 61.014 61.300 0.007 0.000 1.336 97 I CB 1.510 39.518 38.000 0.013 0.000 1.407 97 I HN 0.179 nan 8.210 nan 0.000 0.497 98 S N 7.877 123.576 115.700 -0.002 0.000 2.546 98 S HA 0.080 4.549 4.470 -0.001 0.000 0.290 98 S C -1.326 173.249 174.600 -0.041 0.000 1.290 98 S CA -0.948 57.242 58.200 -0.015 0.000 1.069 98 S CB 0.678 63.875 63.200 -0.005 0.000 0.846 98 S HN 0.390 nan 8.310 nan 0.000 0.495 99 P HA -0.084 nan 4.420 nan 0.000 0.220 99 P C 0.377 177.570 177.300 -0.179 0.000 1.144 99 P CA 1.076 64.110 63.100 -0.110 0.000 0.800 99 P CB 0.033 31.672 31.700 -0.101 0.000 0.772 100 D N -1.484 118.832 120.400 -0.141 0.000 2.371 100 D HA -0.078 4.562 4.640 -0.001 0.000 0.221 100 D C 0.834 177.071 176.300 -0.105 0.000 0.986 100 D CA 0.896 54.793 54.000 -0.172 0.000 0.899 100 D CB -0.462 40.327 40.800 -0.019 0.000 0.902 100 D HN 0.112 nan 8.370 nan 0.000 0.530 101 D N -0.154 120.206 120.400 -0.067 0.000 2.427 101 D HA 0.089 4.729 4.640 -0.001 0.000 0.224 101 D C -0.680 175.602 176.300 -0.029 0.000 1.157 101 D CA 0.089 54.079 54.000 -0.016 0.000 0.828 101 D CB 0.833 41.646 40.800 0.021 0.000 0.974 101 D HN -0.058 nan 8.370 nan 0.000 0.498 102 V N 1.679 121.540 119.914 -0.089 0.000 2.483 102 V HA 0.451 4.571 4.120 -0.001 0.000 0.297 102 V C -0.007 176.014 176.094 -0.122 0.000 1.027 102 V CA -0.692 61.558 62.300 -0.082 0.000 0.855 102 V CB 2.332 34.099 31.823 -0.093 0.000 0.995 102 V HN -0.098 nan 8.190 nan 0.000 0.424 103 I N 4.862 125.380 120.570 -0.087 0.000 2.509 103 I HA 0.672 4.842 4.170 -0.001 0.000 0.293 103 I C -0.820 175.234 176.117 -0.105 0.000 1.020 103 I CA -0.890 60.348 61.300 -0.103 0.000 1.088 103 I CB 2.332 40.298 38.000 -0.057 0.000 1.267 103 I HN 0.290 nan 8.210 nan 0.000 0.430 104 V N 4.292 124.114 119.914 -0.153 0.000 2.656 104 V HA 0.849 4.969 4.120 -0.001 0.000 0.307 104 V C -0.296 175.753 176.094 -0.076 0.000 1.051 104 V CA -0.615 61.626 62.300 -0.098 0.000 0.893 104 V CB 1.765 33.536 31.823 -0.085 0.000 0.999 104 V HN 0.823 nan 8.190 nan 0.000 0.426 105 A N 5.108 127.935 122.820 0.011 0.000 2.374 105 A HA 0.933 5.253 4.320 -0.001 0.000 0.305 105 A C -1.102 176.548 177.584 0.110 0.000 1.053 105 A CA -0.533 51.527 52.037 0.038 0.000 0.726 105 A CB 1.189 20.196 19.000 0.011 0.000 1.229 105 A HN 0.793 nan 8.150 nan 0.000 0.431 106 L N 1.852 123.166 121.223 0.151 0.000 2.334 106 L HA 0.836 5.176 4.340 -0.001 0.000 0.273 106 L C -0.711 176.221 176.870 0.103 0.000 1.013 106 L CA -1.134 53.805 54.840 0.165 0.000 0.816 106 L CB 1.787 43.987 42.059 0.235 0.000 1.278 106 L HN 0.376 nan 8.230 nan 0.000 0.431 107 V N 1.229 121.195 119.914 0.087 0.000 2.709 107 V HA 0.381 4.501 4.120 -0.001 0.000 0.308 107 V C -0.542 175.585 176.094 0.055 0.000 1.062 107 V CA -0.618 61.715 62.300 0.054 0.000 0.901 107 V CB 2.410 34.253 31.823 0.033 0.000 1.003 107 V HN 0.758 nan 8.190 nan 0.000 0.425 108 E N 3.373 123.593 120.200 0.034 0.000 2.207 108 E HA 0.541 4.890 4.350 -0.001 0.000 0.270 108 E C -0.860 175.756 176.600 0.027 0.000 0.927 108 E CA -0.632 55.788 56.400 0.033 0.000 0.799 108 E CB 2.123 31.826 29.700 0.005 0.000 1.172 108 E HN 0.842 nan 8.360 nan 0.000 0.404 109 N N 0.002 118.741 118.700 0.065 0.000 3.379 109 N HA 0.383 5.122 4.740 -0.001 0.000 0.350 109 N C -0.885 174.674 175.510 0.082 0.000 1.553 109 N CA -0.663 52.410 53.050 0.039 0.000 0.712 109 N CB 0.639 39.098 38.487 -0.046 0.000 1.880 109 N HN 0.416 nan 8.380 nan 0.000 0.648 110 S N -2.058 113.695 115.700 0.088 0.000 2.851 110 S HA 0.439 4.909 4.470 -0.001 0.000 0.317 110 S C -0.169 174.529 174.600 0.164 0.000 1.144 110 S CA -0.494 57.751 58.200 0.075 0.000 0.862 110 S CB 1.061 64.278 63.200 0.027 0.000 1.259 110 S HN 0.360 nan 8.310 nan 0.000 0.564 111 D N 1.111 121.562 120.400 0.086 0.000 2.144 111 D HA 0.050 4.689 4.640 -0.001 0.000 0.199 111 D C 1.889 178.379 176.300 0.318 0.000 0.984 111 D CA 1.759 55.860 54.000 0.168 0.000 0.834 111 D CB -0.648 40.215 40.800 0.104 0.000 0.955 111 D HN 0.683 nan 8.370 nan 0.000 0.465 112 A N 0.344 123.269 122.820 0.174 0.000 2.206 112 A HA -0.072 4.248 4.320 -0.001 0.000 0.211 112 A C 1.053 178.683 177.584 0.076 0.000 1.158 112 A CA 0.709 52.819 52.037 0.122 0.000 0.761 112 A CB 0.091 19.124 19.000 0.055 0.000 0.801 112 A HN -0.018 nan 8.150 nan 0.000 0.473 113 D N -1.597 118.850 120.400 0.078 0.000 2.358 113 D HA 0.147 4.787 4.640 -0.001 0.000 0.224 113 D C -0.940 175.081 176.300 -0.465 0.000 1.123 113 D CA 0.242 54.132 54.000 -0.183 0.000 0.833 113 D CB 0.096 40.746 40.800 -0.250 0.000 0.946 113 D HN 0.574 nan 8.370 nan 0.000 0.505 114 W N 0.328 121.588 121.300 -0.067 0.000 2.883 114 W HA 0.387 5.046 4.660 -0.001 0.000 0.335 114 W C -0.151 176.138 176.519 -0.384 0.000 1.083 114 W CA -0.861 56.305 57.345 -0.297 0.000 1.233 114 W CB 1.608 30.885 29.460 -0.304 0.000 1.412 114 W HN -0.399 nan 8.180 nan 0.000 0.490 115 S N 2.623 118.131 115.700 -0.319 0.000 2.756 115 S HA 0.390 4.859 4.470 -0.001 0.000 0.303 115 S C -0.143 174.244 174.600 -0.355 0.000 1.135 115 S CA -0.547 57.502 58.200 -0.252 0.000 1.066 115 S CB 0.086 63.211 63.200 -0.126 0.000 1.008 115 S HN 0.358 nan 8.310 nan 0.000 0.482 116 F N 3.364 123.298 119.950 -0.026 0.000 2.615 116 F HA 0.433 4.960 4.527 -0.001 0.000 0.297 116 F C 1.619 177.429 175.800 0.015 0.000 1.124 116 F CA 0.666 58.647 58.000 -0.033 0.000 1.451 116 F CB 0.447 39.396 39.000 -0.084 0.000 1.103 116 F HN 0.733 nan 8.300 nan 0.000 0.569 117 G N -1.485 107.390 108.800 0.125 0.000 2.377 117 G HA2 0.389 4.349 3.960 -0.001 0.000 0.297 117 G HA3 0.389 4.349 3.960 -0.001 0.000 0.297 117 G C -0.196 174.735 174.900 0.052 0.000 1.547 117 G CA -0.996 44.159 45.100 0.091 0.000 0.833 117 G HN -0.019 nan 8.290 nan 0.000 0.583 118 R N -0.720 119.802 120.500 0.037 0.000 3.953 118 R HA -0.233 4.106 4.340 -0.001 0.000 0.340 118 R C 1.530 177.838 176.300 0.013 0.000 1.195 118 R CA 1.639 57.754 56.100 0.024 0.000 0.929 118 R CB -1.584 28.732 30.300 0.026 0.000 1.402 118 R HN 2.627 nan 8.270 nan 0.000 0.540 119 G N 0.352 109.156 108.800 0.006 0.000 2.168 119 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.257 119 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.257 119 G C 0.140 175.039 174.900 -0.002 0.000 0.997 119 G CA 0.849 45.946 45.100 -0.004 0.000 0.708 119 G HN 0.430 nan 8.290 nan 0.000 0.520 120 R N -0.054 120.450 120.500 0.006 0.000 2.457 120 R HA 0.636 4.976 4.340 -0.001 0.000 0.284 120 R C 0.356 176.660 176.300 0.007 0.000 1.024 120 R CA 0.136 56.243 56.100 0.011 0.000 1.025 120 R CB 1.292 31.605 30.300 0.022 0.000 1.063 120 R HN 0.443 nan 8.270 nan 0.000 0.493 121 A N 2.589 125.420 122.820 0.018 0.000 2.690 121 A HA 0.201 4.521 4.320 -0.001 0.000 0.342 121 A C 0.174 177.787 177.584 0.049 0.000 1.410 121 A CA -0.573 51.486 52.037 0.037 0.000 0.958 121 A CB 0.235 19.268 19.000 0.054 0.000 1.153 121 A HN 0.843 nan 8.150 nan 0.000 0.497 122 E N 1.074 121.278 120.200 0.007 0.000 2.274 122 E HA -0.067 4.282 4.350 -0.001 0.000 0.194 122 E C 0.435 177.017 176.600 -0.031 0.000 0.996 122 E CA 1.146 57.521 56.400 -0.040 0.000 0.840 122 E CB -0.212 29.439 29.700 -0.080 0.000 0.772 122 E HN 0.785 nan 8.360 nan 0.000 0.491 123 F N -0.221 119.813 119.950 0.140 0.000 2.259 123 F HA -0.046 4.481 4.527 -0.001 0.000 0.298 123 F C 1.673 177.511 175.800 0.064 0.000 1.088 123 F CA 0.466 58.521 58.000 0.092 0.000 1.358 123 F CB -0.284 38.778 39.000 0.104 0.000 1.040 123 F HN 0.049 nan 8.300 nan 0.000 0.505 124 L N -0.104 121.254 121.223 0.226 0.000 2.044 124 L HA -0.131 4.208 4.340 -0.001 0.000 0.205 124 L C 2.695 179.619 176.870 0.091 0.000 1.075 124 L CA 2.251 57.172 54.840 0.135 0.000 0.747 124 L CB -1.836 40.286 42.059 0.105 0.000 0.903 124 L HN 0.278 nan 8.230 nan 0.000 0.435 125 T N -3.730 110.868 114.554 0.073 0.000 3.072 125 T HA 0.115 4.465 4.350 -0.001 0.000 0.266 125 T C 1.558 176.287 174.700 0.048 0.000 1.127 125 T CA 0.714 62.843 62.100 0.048 0.000 1.107 125 T CB -0.353 68.535 68.868 0.033 0.000 0.910 125 T HN 0.459 nan 8.240 nan 0.000 0.513 126 G N 1.394 110.235 108.800 0.067 0.000 2.162 126 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.260 126 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.260 126 G C 0.562 175.485 174.900 0.039 0.000 0.976 126 G CA 0.358 45.496 45.100 0.063 0.000 0.655 126 G HN 0.507 nan 8.290 nan 0.000 0.533 127 D N -0.146 120.265 120.400 0.019 0.000 2.182 127 D HA -0.013 4.626 4.640 -0.001 0.000 0.201 127 D C 1.437 177.720 176.300 -0.027 0.000 0.986 127 D CA 1.080 55.075 54.000 -0.008 0.000 0.847 127 D CB 0.192 40.979 40.800 -0.021 0.000 0.942 127 D HN 0.523 nan 8.370 nan 0.000 0.467 128 L N -0.356 120.854 121.223 -0.022 0.000 2.370 128 L HA 0.557 4.896 4.340 -0.001 0.000 0.266 128 L C 0.443 177.422 176.870 0.183 0.000 1.002 128 L CA -0.980 53.863 54.840 0.005 0.000 0.818 128 L CB 2.052 43.980 42.059 -0.218 0.000 1.325 128 L HN -0.208 nan 8.230 nan 0.000 0.418 129 V N 0.000 120.017 119.914 0.171 0.000 2.409 129 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 129 V CA 0.000 62.392 62.300 0.154 0.000 1.235 129 V CB 0.000 nan 31.823 nan 0.000 1.184 129 V HN 0.000 nan 8.190 nan 0.000 0.556