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 2xtj_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGSSVKV ScKASGGTFN SHAISWVRQA PGQGLEWMGG DATA SEQUENCE INPILGIANY AQKFQGRVTI TADESTSTAY MELSSLRSED TAVYYcARHY DATA SEQUENCE EIQIGRYGMN VYYLMYRFAS WGQGTLVTVS S 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.018 176.000 0.031 0.000 1.003 1 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 1 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 2 V N 4.238 124.174 119.914 0.037 0.000 2.455 2 V HA 0.274 4.392 4.120 -0.004 0.000 0.273 2 V C 0.004 176.122 176.094 0.041 0.000 1.045 2 V CA 0.438 62.765 62.300 0.046 0.000 0.976 2 V CB 0.938 32.791 31.823 0.050 0.000 0.993 2 V HN 0.307 nan 8.190 nan 0.000 0.475 3 Q N 4.905 124.730 119.800 0.042 0.000 2.534 3 Q HA 0.793 5.131 4.340 -0.004 0.000 0.290 3 Q C -1.764 174.254 176.000 0.030 0.000 0.991 3 Q CA -1.096 54.729 55.803 0.037 0.000 0.783 3 Q CB 2.412 31.172 28.738 0.036 0.000 1.470 3 Q HN 0.486 nan 8.270 nan 0.000 0.406 4 L N 1.301 122.538 121.223 0.023 0.000 2.325 4 L HA 0.677 5.015 4.340 -0.004 0.000 0.281 4 L C -1.110 175.769 176.870 0.015 0.000 1.004 4 L CA -1.062 53.778 54.840 -0.000 0.000 0.823 4 L CB 2.039 44.072 42.059 -0.043 0.000 1.236 4 L HN 0.453 nan 8.230 nan 0.000 0.415 5 V N 3.269 123.187 119.914 0.008 0.000 2.409 5 V HA 0.382 4.500 4.120 -0.004 0.000 0.291 5 V C -0.153 175.954 176.094 0.022 0.000 1.020 5 V CA -0.584 61.730 62.300 0.023 0.000 0.848 5 V CB 1.715 33.552 31.823 0.022 0.000 0.990 5 V HN 0.737 nan 8.190 nan 0.000 0.430 6 Q N 1.837 121.666 119.800 0.048 0.000 2.205 6 Q HA 0.524 4.861 4.340 -0.004 0.000 0.249 6 Q C 0.415 176.454 176.000 0.065 0.000 0.948 6 Q CA -0.496 55.351 55.803 0.074 0.000 0.895 6 Q CB 1.878 30.690 28.738 0.122 0.000 1.249 6 Q HN 0.932 nan 8.270 nan 0.000 0.458 7 S N 0.068 115.810 115.700 0.070 0.000 2.587 7 S HA 0.300 4.768 4.470 -0.004 0.000 0.260 7 S C 0.502 175.133 174.600 0.051 0.000 1.353 7 S CA -0.396 57.836 58.200 0.054 0.000 0.995 7 S CB 0.422 63.654 63.200 0.053 0.000 0.912 7 S HN 0.688 nan 8.310 nan 0.000 0.568 8 G N -0.464 108.358 108.800 0.037 0.000 2.557 8 G HA2 0.578 4.535 3.960 -0.004 0.000 0.292 8 G HA3 0.578 4.535 3.960 -0.004 0.000 0.292 8 G C 0.151 175.066 174.900 0.024 0.000 1.237 8 G CA -0.711 44.407 45.100 0.030 0.000 0.978 8 G HN 1.285 nan 8.290 nan 0.000 0.498 9 A N -0.230 122.603 122.820 0.020 0.000 2.587 9 A HA 0.390 4.708 4.320 -0.004 0.000 0.233 9 A C 0.423 178.013 177.584 0.009 0.000 1.049 9 A CA 0.493 52.540 52.037 0.016 0.000 0.754 9 A CB 0.052 19.060 19.000 0.014 0.000 0.977 9 A HN 0.577 nan 8.150 nan 0.000 0.509 10 E N 0.093 120.295 120.200 0.005 0.000 2.299 10 E HA 0.549 4.897 4.350 -0.004 0.000 0.265 10 E C -0.978 175.620 176.600 -0.003 0.000 0.911 10 E CA -0.734 55.662 56.400 -0.007 0.000 0.789 10 E CB 2.035 31.718 29.700 -0.028 0.000 1.246 10 E HN 0.824 nan 8.360 nan 0.000 0.427 11 V N -0.907 119.003 119.914 -0.007 0.000 2.638 11 V HA 0.673 4.791 4.120 -0.004 0.000 0.306 11 V C -0.963 175.124 176.094 -0.012 0.000 1.052 11 V CA -0.760 61.537 62.300 -0.005 0.000 0.885 11 V CB 1.837 33.660 31.823 -0.001 0.000 0.999 11 V HN 0.440 nan 8.190 nan 0.000 0.424 12 K N 3.392 123.785 120.400 -0.012 0.000 2.422 12 K HA 0.564 4.882 4.320 -0.004 0.000 0.251 12 K C -0.973 175.620 176.600 -0.013 0.000 0.933 12 K CA -0.784 55.491 56.287 -0.019 0.000 0.798 12 K CB 2.588 35.068 32.500 -0.032 0.000 1.238 12 K HN 0.720 nan 8.250 nan 0.000 0.428 13 K N 2.039 122.430 120.400 -0.015 0.000 2.270 13 K HA 0.255 4.572 4.320 -0.004 0.000 0.276 13 K C -2.388 174.205 176.600 -0.012 0.000 1.023 13 K CA -1.847 54.433 56.287 -0.011 0.000 0.955 13 K CB 0.183 32.676 32.500 -0.012 0.000 0.975 13 K HN 0.230 nan 8.250 nan 0.000 0.471 14 P HA -0.075 nan 4.420 nan 0.000 0.262 14 P C 0.700 177.993 177.300 -0.012 0.000 1.182 14 P CA 0.938 64.034 63.100 -0.007 0.000 0.761 14 P CB 0.369 32.067 31.700 -0.003 0.000 0.795 15 G N 1.518 110.310 108.800 -0.015 0.000 2.232 15 G HA2 -0.227 3.730 3.960 -0.004 0.000 0.226 15 G HA3 -0.227 3.730 3.960 -0.004 0.000 0.226 15 G C 0.513 175.396 174.900 -0.027 0.000 0.996 15 G CA 0.303 45.392 45.100 -0.019 0.000 0.626 15 G HN 0.787 nan 8.290 nan 0.000 0.509 16 S N -0.098 115.584 115.700 -0.030 0.000 2.623 16 S HA 0.833 5.301 4.470 -0.004 0.000 0.278 16 S C 0.368 174.936 174.600 -0.053 0.000 1.148 16 S CA 0.735 58.911 58.200 -0.040 0.000 1.028 16 S CB 1.686 64.864 63.200 -0.038 0.000 1.145 16 S HN 1.891 nan 8.310 nan 0.000 0.523 17 S N -0.956 114.704 115.700 -0.066 0.000 2.568 17 S HA 0.739 5.207 4.470 -0.004 0.000 0.293 17 S C -0.886 173.650 174.600 -0.108 0.000 1.089 17 S CA -0.758 57.387 58.200 -0.092 0.000 0.945 17 S CB 1.291 64.434 63.200 -0.095 0.000 1.077 17 S HN 1.152 nan 8.310 nan 0.000 0.485 18 V N 1.147 120.970 119.914 -0.152 0.000 2.715 18 V HA 0.728 4.846 4.120 -0.004 0.000 0.310 18 V C -1.030 174.939 176.094 -0.207 0.000 1.054 18 V CA -0.787 61.408 62.300 -0.174 0.000 0.928 18 V CB 1.817 33.511 31.823 -0.216 0.000 1.007 18 V HN 1.054 nan 8.190 nan 0.000 0.437 19 K N 4.708 125.010 120.400 -0.163 0.000 2.535 19 K HA 0.684 5.002 4.320 -0.004 0.000 0.253 19 K C -1.772 174.765 176.600 -0.104 0.000 0.953 19 K CA -0.501 55.699 56.287 -0.145 0.000 0.863 19 K CB 1.846 34.298 32.500 -0.079 0.000 1.111 19 K HN 0.568 nan 8.250 nan 0.000 0.431 20 V N 2.970 122.758 119.914 -0.210 0.000 2.513 20 V HA 0.389 4.507 4.120 -0.004 0.000 0.299 20 V C 0.025 176.089 176.094 -0.049 0.000 1.035 20 V CA -0.743 61.469 62.300 -0.147 0.000 0.889 20 V CB 1.541 33.215 31.823 -0.248 0.000 0.988 20 V HN 0.914 nan 8.190 nan 0.000 0.440 21 S N 2.641 118.381 115.700 0.067 0.000 2.681 21 S HA 0.688 5.156 4.470 -0.004 0.000 0.299 21 S C -0.541 174.144 174.600 0.142 0.000 1.113 21 S CA -0.707 57.453 58.200 -0.066 0.000 1.013 21 S CB 1.798 64.838 63.200 -0.267 0.000 1.076 21 S HN 0.985 nan 8.310 nan 0.000 0.534 22 c N 2.363 120.963 118.600 -0.001 0.000 2.679 22 c HA 0.614 5.181 4.570 -0.004 0.000 0.354 22 c C -0.669 173.356 174.090 -0.108 0.000 1.067 22 c CA -0.570 55.730 56.329 -0.048 0.000 1.317 22 c CB -0.209 42.171 42.510 -0.218 0.000 1.843 22 c HN 1.076 nan 8.230 nan 0.000 0.459 23 K N 4.506 124.862 120.400 -0.074 0.000 2.183 23 K HA 0.748 5.065 4.320 -0.004 0.000 0.274 23 K C -0.059 176.523 176.600 -0.030 0.000 1.009 23 K CA -0.114 56.139 56.287 -0.058 0.000 0.888 23 K CB 1.403 33.881 32.500 -0.037 0.000 1.078 23 K HN 0.841 nan 8.250 nan 0.000 0.459 24 A N 2.601 125.410 122.820 -0.018 0.000 2.310 24 A HA 0.510 4.828 4.320 -0.004 0.000 0.299 24 A C -0.755 176.843 177.584 0.024 0.000 1.147 24 A CA -0.435 51.617 52.037 0.026 0.000 0.818 24 A CB 1.292 20.334 19.000 0.069 0.000 1.096 24 A HN 0.603 nan 8.150 nan 0.000 0.495 25 S N -0.019 115.709 115.700 0.046 0.000 2.543 25 S HA 0.577 5.045 4.470 -0.004 0.000 0.271 25 S C 0.323 174.949 174.600 0.044 0.000 1.148 25 S CA 0.595 58.814 58.200 0.032 0.000 0.914 25 S CB 1.144 64.357 63.200 0.022 0.000 1.096 25 S HN 2.576 nan 8.310 nan 0.000 0.471 26 G N 2.105 110.924 108.800 0.031 0.000 2.141 26 G HA2 -0.095 3.863 3.960 -0.004 0.000 0.242 26 G HA3 -0.095 3.863 3.960 -0.004 0.000 0.242 26 G C 0.446 175.369 174.900 0.040 0.000 0.982 26 G CA 0.166 45.283 45.100 0.028 0.000 0.662 26 G HN 1.193 nan 8.290 nan 0.000 0.527 27 G N -1.768 107.069 108.800 0.061 0.000 2.537 27 G HA2 0.612 4.570 3.960 -0.004 0.000 0.323 27 G HA3 0.612 4.570 3.960 -0.004 0.000 0.323 27 G C 0.901 175.812 174.900 0.018 0.000 1.207 27 G CA 0.829 45.977 45.100 0.079 0.000 0.976 27 G HN 0.376 nan 8.290 nan 0.000 0.487 28 T N 0.050 114.594 114.554 -0.017 0.000 2.746 28 T HA -0.005 4.342 4.350 -0.004 0.000 0.267 28 T C 0.229 174.689 174.700 -0.400 0.000 1.039 28 T CA 1.241 63.205 62.100 -0.226 0.000 1.142 28 T CB -0.289 68.397 68.868 -0.304 0.000 0.866 28 T HN 0.252 nan 8.240 nan 0.000 0.444 29 F N 1.028 120.992 119.950 0.023 0.000 2.458 29 F HA 0.489 5.015 4.527 -0.003 0.000 0.330 29 F C 1.178 176.911 175.800 -0.111 0.000 1.082 29 F CA -1.092 56.886 58.000 -0.036 0.000 0.995 29 F CB 1.066 40.059 39.000 -0.012 0.000 1.170 29 F HN -0.140 nan 8.300 nan 0.000 0.478 30 N N -0.103 118.522 118.700 -0.125 0.000 2.082 30 N HA -0.038 4.700 4.740 -0.004 0.000 0.228 30 N C -0.412 174.765 175.510 -0.555 0.000 1.341 30 N CA 0.087 52.941 53.050 -0.326 0.000 0.873 30 N CB 1.156 39.592 38.487 -0.085 0.000 1.137 30 N HN 0.374 nan 8.380 nan 0.000 0.505 31 S N 1.638 117.052 115.700 -0.477 0.000 2.411 31 S HA 0.196 4.663 4.470 -0.004 0.000 0.304 31 S C -0.769 173.571 174.600 -0.433 0.000 1.098 31 S CA -0.229 57.769 58.200 -0.337 0.000 1.068 31 S CB -0.210 62.908 63.200 -0.136 0.000 1.032 31 S HN 0.157 nan 8.310 nan 0.000 0.511 32 H N 1.776 120.797 119.070 -0.083 0.000 2.834 32 H HA 0.529 5.083 4.556 -0.004 0.000 0.369 32 H C 0.080 175.274 175.328 -0.224 0.000 1.174 32 H CA -0.791 55.161 56.048 -0.159 0.000 1.165 32 H CB 1.525 31.177 29.762 -0.184 0.000 1.820 32 H HN 0.667 nan 8.280 nan 0.000 0.558 33 A N 2.541 125.237 122.820 -0.207 0.000 2.492 33 A HA 0.342 4.660 4.320 -0.004 0.000 0.254 33 A C -0.080 177.194 177.584 -0.515 0.000 1.091 33 A CA -0.017 51.752 52.037 -0.446 0.000 0.768 33 A CB -0.471 18.059 19.000 -0.784 0.000 1.028 33 A HN 0.402 nan 8.150 nan 0.000 0.498 34 I N 2.074 122.490 120.570 -0.257 0.000 2.465 34 I HA 0.341 4.509 4.170 -0.004 0.000 0.291 34 I C 0.211 176.368 176.117 0.067 0.000 1.014 34 I CA -0.055 61.143 61.300 -0.170 0.000 1.093 34 I CB 1.748 39.627 38.000 -0.202 0.000 1.267 34 I HN 0.545 nan 8.210 nan 0.000 0.431 35 S N 4.522 120.266 115.700 0.074 0.000 2.593 35 S HA 0.597 5.064 4.470 -0.004 0.000 0.297 35 S C -1.293 173.107 174.600 -0.334 0.000 1.112 35 S CA -0.480 57.800 58.200 0.134 0.000 1.043 35 S CB 1.376 64.845 63.200 0.448 0.000 1.054 35 S HN 0.408 nan 8.310 nan 0.000 0.516 36 W N 1.177 122.369 121.300 -0.180 0.000 2.529 36 W HA 0.650 5.308 4.660 -0.004 0.000 0.321 36 W C -1.081 175.304 176.519 -0.223 0.000 1.047 36 W CA -0.560 56.680 57.345 -0.175 0.000 1.216 36 W CB 1.235 30.604 29.460 -0.152 0.000 1.357 36 W HN 0.238 nan 8.180 nan 0.000 0.489 37 V N 4.737 124.725 119.914 0.124 0.000 2.569 37 V HA 0.484 4.602 4.120 -0.004 0.000 0.301 37 V C -0.068 176.159 176.094 0.221 0.000 1.044 37 V CA -1.238 61.138 62.300 0.126 0.000 0.874 37 V CB 1.422 33.292 31.823 0.079 0.000 1.002 37 V HN 0.567 nan 8.190 nan 0.000 0.424 38 R N 4.336 124.873 120.500 0.062 0.000 2.598 38 R HA 0.736 5.074 4.340 -0.004 0.000 0.279 38 R C -0.967 175.295 176.300 -0.064 0.000 0.984 38 R CA -0.695 55.293 56.100 -0.187 0.000 0.999 38 R CB 2.189 32.164 30.300 -0.542 0.000 1.114 38 R HN 0.731 nan 8.270 nan 0.000 0.493 39 Q N 2.224 121.938 119.800 -0.143 0.000 2.350 39 Q HA 0.420 4.758 4.340 -0.004 0.000 0.255 39 Q C -1.477 174.465 176.000 -0.096 0.000 0.951 39 Q CA -0.510 55.273 55.803 -0.033 0.000 0.751 39 Q CB 2.033 30.829 28.738 0.096 0.000 1.296 39 Q HN 0.847 nan 8.270 nan 0.000 0.453 40 A N 4.638 127.419 122.820 -0.065 0.000 2.386 40 A HA 0.541 4.859 4.320 -0.004 0.000 0.248 40 A C -2.357 175.214 177.584 -0.022 0.000 1.082 40 A CA -1.092 50.915 52.037 -0.049 0.000 0.789 40 A CB -0.090 18.901 19.000 -0.016 0.000 1.025 40 A HN 0.572 nan 8.150 nan 0.000 0.490 41 P HA 0.321 nan 4.420 nan 0.000 0.271 41 P C 0.960 178.260 177.300 0.001 0.000 1.226 41 P CA 1.478 64.574 63.100 -0.008 0.000 0.765 41 P CB 0.858 32.554 31.700 -0.006 0.000 0.835 42 G N 1.489 110.292 108.800 0.005 0.000 2.267 42 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.257 42 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.257 42 G C 0.354 175.260 174.900 0.011 0.000 0.998 42 G CA -0.116 44.988 45.100 0.007 0.000 0.620 42 G HN 0.536 nan 8.290 nan 0.000 0.529 43 Q N 0.577 120.385 119.800 0.013 0.000 2.177 43 Q HA 0.629 4.967 4.340 -0.004 0.000 0.183 43 Q C 1.080 177.096 176.000 0.027 0.000 1.040 43 Q CA 0.160 55.975 55.803 0.020 0.000 1.089 43 Q CB 0.106 28.858 28.738 0.022 0.000 1.130 43 Q HN 0.546 nan 8.270 nan 0.000 0.575 44 G N -0.498 108.325 108.800 0.038 0.000 2.782 44 G HA2 0.599 4.556 3.960 -0.004 0.000 0.201 44 G HA3 0.599 4.556 3.960 -0.004 0.000 0.201 44 G C -0.786 174.157 174.900 0.072 0.000 1.374 44 G CA -0.729 44.401 45.100 0.049 0.000 1.039 44 G HN 0.282 nan 8.290 nan 0.000 0.576 45 L N -0.130 121.149 121.223 0.094 0.000 2.322 45 L HA 0.587 4.925 4.340 -0.004 0.000 0.279 45 L C -0.212 176.756 176.870 0.165 0.000 1.036 45 L CA -0.409 54.513 54.840 0.137 0.000 0.807 45 L CB 1.954 44.107 42.059 0.156 0.000 1.226 45 L HN 0.545 nan 8.230 nan 0.000 0.433 46 E N 1.914 122.226 120.200 0.187 0.000 2.302 46 E HA 0.129 4.477 4.350 -0.004 0.000 0.263 46 E C -1.724 175.030 176.600 0.257 0.000 0.897 46 E CA -0.689 55.851 56.400 0.235 0.000 0.809 46 E CB 1.227 31.069 29.700 0.237 0.000 1.270 46 E HN 0.484 nan 8.360 nan 0.000 0.410 47 W N 6.247 127.606 121.300 0.097 0.000 2.216 47 W HA 0.141 4.799 4.660 -0.003 0.000 0.326 47 W C 0.290 176.850 176.519 0.069 0.000 1.319 47 W CA 0.263 57.630 57.345 0.036 0.000 1.213 47 W CB 0.716 30.177 29.460 0.001 0.000 1.171 47 W HN 0.700 nan 8.180 nan 0.000 0.557 48 M N 4.369 123.590 119.600 -0.632 0.000 2.571 48 M HA 0.359 4.837 4.480 -0.004 0.000 0.259 48 M C 0.867 176.606 176.300 -0.934 0.000 1.205 48 M CA 0.831 55.703 55.300 -0.715 0.000 1.138 48 M CB 0.480 32.642 32.600 -0.731 0.000 1.329 48 M HN 0.568 nan 8.290 nan 0.000 0.503 49 G N -0.535 107.234 108.800 -1.719 0.000 2.341 49 G HA2 0.448 4.406 3.960 -0.004 0.000 0.293 49 G HA3 0.448 4.406 3.960 -0.004 0.000 0.293 49 G C -1.672 172.901 174.900 -0.545 0.000 1.298 49 G CA -0.359 44.001 45.100 -1.233 0.000 0.868 49 G HN 0.328 nan 8.290 nan 0.000 0.540 50 G N -1.274 107.492 108.800 -0.056 0.000 2.703 50 G HA2 0.676 4.633 3.960 -0.004 0.000 0.294 50 G HA3 0.676 4.633 3.960 -0.004 0.000 0.294 50 G C -1.784 173.229 174.900 0.189 0.000 1.451 50 G CA -0.229 45.058 45.100 0.311 0.000 0.869 50 G HN 1.409 nan 8.290 nan 0.000 0.516 51 I N -0.078 120.622 120.570 0.217 0.000 2.441 51 I HA 0.589 4.757 4.170 -0.004 0.000 0.295 51 I C -1.039 175.136 176.117 0.097 0.000 0.994 51 I CA -1.115 60.251 61.300 0.110 0.000 1.144 51 I CB 1.764 39.829 38.000 0.108 0.000 1.314 51 I HN 0.399 nan 8.210 nan 0.000 0.445 52 N N 8.607 127.339 118.700 0.053 0.000 2.696 52 N HA 0.389 5.127 4.740 -0.004 0.000 0.246 52 N C -2.230 173.245 175.510 -0.058 0.000 1.057 52 N CA -1.167 51.884 53.050 0.002 0.000 0.867 52 N CB 1.251 39.766 38.487 0.046 0.000 1.141 52 N HN 0.419 nan 8.380 nan 0.000 0.517 53 P HA -0.118 nan 4.420 nan 0.000 0.220 53 P C 0.951 178.181 177.300 -0.117 0.000 1.148 53 P CA 0.963 64.018 63.100 -0.074 0.000 0.803 53 P CB 0.546 32.206 31.700 -0.067 0.000 0.782 54 I N -0.969 119.489 120.570 -0.186 0.000 2.193 54 I HA -0.175 3.992 4.170 -0.004 0.000 0.240 54 I C 2.433 178.332 176.117 -0.365 0.000 1.084 54 I CA 0.817 61.939 61.300 -0.296 0.000 1.365 54 I CB -0.885 36.855 38.000 -0.433 0.000 1.064 54 I HN -0.133 nan 8.210 nan 0.000 0.410 55 L N 1.394 122.392 121.223 -0.374 0.000 2.191 55 L HA -0.040 4.298 4.340 -0.004 0.000 0.212 55 L C 1.657 178.463 176.870 -0.105 0.000 1.103 55 L CA 1.769 56.460 54.840 -0.247 0.000 0.769 55 L CB -1.024 40.954 42.059 -0.135 0.000 0.908 55 L HN 0.507 nan 8.230 nan 0.000 0.438 56 G N -0.550 108.198 108.800 -0.087 0.000 2.153 56 G HA2 -0.291 3.667 3.960 -0.004 0.000 0.252 56 G HA3 -0.291 3.667 3.960 -0.004 0.000 0.252 56 G C 0.427 175.322 174.900 -0.009 0.000 0.994 56 G CA 0.640 45.718 45.100 -0.038 0.000 0.698 56 G HN 0.629 nan 8.290 nan 0.000 0.521 57 I N -3.325 117.241 120.570 -0.007 0.000 3.042 57 I HA 0.928 5.096 4.170 -0.004 0.000 0.310 57 I C 0.113 176.222 176.117 -0.014 0.000 1.117 57 I CA -1.245 60.057 61.300 0.005 0.000 1.003 57 I CB 2.078 40.090 38.000 0.021 0.000 1.228 57 I HN 0.441 nan 8.210 nan 0.000 0.443 58 A N 2.514 125.289 122.820 -0.075 0.000 2.295 58 A HA 0.691 5.009 4.320 -0.004 0.000 0.318 58 A C -0.805 176.608 177.584 -0.285 0.000 1.134 58 A CA -0.607 51.288 52.037 -0.236 0.000 0.827 58 A CB 0.466 19.161 19.000 -0.508 0.000 1.136 58 A HN 0.765 nan 8.150 nan 0.000 0.493 59 N N 0.162 118.722 118.700 -0.234 0.000 2.407 59 N HA 0.546 5.284 4.740 -0.004 0.000 0.277 59 N C -1.709 173.666 175.510 -0.226 0.000 0.995 59 N CA -0.055 52.951 53.050 -0.072 0.000 0.903 59 N CB 1.021 39.674 38.487 0.277 0.000 1.218 59 N HN 0.514 nan 8.380 nan 0.000 0.487 60 Y N 0.309 120.677 120.300 0.113 0.000 2.420 60 Y HA 0.626 5.174 4.550 -0.004 0.000 0.334 60 Y C 0.662 176.618 175.900 0.093 0.000 1.094 60 Y CA -1.280 56.818 58.100 -0.003 0.000 1.126 60 Y CB 1.101 39.576 38.460 0.024 0.000 1.217 60 Y HN 0.480 nan 8.280 nan 0.000 0.462 61 A N 2.450 125.382 122.820 0.188 0.000 2.440 61 A HA 0.133 4.451 4.320 -0.004 0.000 0.251 61 A C 1.006 178.769 177.584 0.298 0.000 1.089 61 A CA -0.406 51.840 52.037 0.348 0.000 0.779 61 A CB 0.328 19.571 19.000 0.405 0.000 1.022 61 A HN 1.022 nan 8.150 nan 0.000 0.492 62 Q N 1.275 121.216 119.800 0.235 0.000 2.112 62 Q HA -0.239 4.098 4.340 -0.004 0.000 0.206 62 Q C 1.780 177.806 176.000 0.043 0.000 0.987 62 Q CA 2.120 58.002 55.803 0.133 0.000 0.858 62 Q CB -0.177 28.625 28.738 0.106 0.000 0.905 62 Q HN 0.849 nan 8.270 nan 0.000 0.420 63 K N -0.229 120.157 120.400 -0.025 0.000 2.442 63 K HA -0.133 4.184 4.320 -0.004 0.000 0.198 63 K C 0.460 176.748 176.600 -0.520 0.000 1.044 63 K CA 0.914 57.022 56.287 -0.299 0.000 0.948 63 K CB 0.182 32.410 32.500 -0.454 0.000 0.762 63 K HN 0.131 nan 8.250 nan 0.000 0.472 64 F N 0.124 120.083 119.950 0.014 0.000 2.746 64 F HA 0.197 4.721 4.527 -0.004 0.000 0.320 64 F C 0.436 176.187 175.800 -0.082 0.000 1.097 64 F CA -0.645 57.336 58.000 -0.032 0.000 1.195 64 F CB 0.368 39.345 39.000 -0.039 0.000 1.056 64 F HN -0.090 nan 8.300 nan 0.000 0.562 65 Q N 1.349 121.196 119.800 0.078 0.000 2.263 65 Q HA 0.251 4.589 4.340 -0.004 0.000 0.289 65 Q C 1.233 177.197 176.000 -0.060 0.000 1.061 65 Q CA 1.484 57.284 55.803 -0.004 0.000 0.927 65 Q CB 0.719 29.488 28.738 0.052 0.000 1.154 65 Q HN 0.704 nan 8.270 nan 0.000 0.378 66 G N 4.924 113.639 108.800 -0.142 0.000 2.234 66 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.235 66 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.235 66 G C 0.953 175.785 174.900 -0.114 0.000 0.997 66 G CA 0.361 45.392 45.100 -0.114 0.000 0.623 66 G HN 0.632 nan 8.290 nan 0.000 0.514 67 R N -0.295 120.144 120.500 -0.101 0.000 2.221 67 R HA 0.313 4.650 4.340 -0.004 0.000 0.195 67 R C 0.813 177.038 176.300 -0.126 0.000 0.956 67 R CA 1.069 57.127 56.100 -0.070 0.000 1.064 67 R CB 0.717 31.030 30.300 0.021 0.000 1.049 67 R HN 0.516 nan 8.270 nan 0.000 0.534 68 V N 0.904 120.703 119.914 -0.192 0.000 2.427 68 V HA 0.402 4.520 4.120 -0.004 0.000 0.286 68 V C 0.079 175.906 176.094 -0.445 0.000 1.034 68 V CA -0.828 61.311 62.300 -0.269 0.000 0.893 68 V CB 1.426 33.120 31.823 -0.216 0.000 0.982 68 V HN 0.059 nan 8.190 nan 0.000 0.452 69 T N 4.468 118.873 114.554 -0.248 0.000 2.829 69 T HA 0.763 5.111 4.350 -0.004 0.000 0.280 69 T C -0.821 173.916 174.700 0.061 0.000 0.999 69 T CA -0.552 61.489 62.100 -0.100 0.000 0.983 69 T CB 1.140 69.960 68.868 -0.080 0.000 0.968 69 T HN 0.604 nan 8.240 nan 0.000 0.446 70 I N 4.648 125.387 120.570 0.281 0.000 2.447 70 I HA 0.412 4.580 4.170 -0.004 0.000 0.287 70 I C 0.446 176.671 176.117 0.180 0.000 1.023 70 I CA -0.738 60.674 61.300 0.187 0.000 1.083 70 I CB 2.201 40.332 38.000 0.219 0.000 1.245 70 I HN 0.900 nan 8.210 nan 0.000 0.434 71 T N 2.345 117.007 114.554 0.180 0.000 2.883 71 T HA 0.919 5.266 4.350 -0.004 0.000 0.284 71 T C -0.602 174.242 174.700 0.239 0.000 1.041 71 T CA -1.016 61.185 62.100 0.169 0.000 1.007 71 T CB 2.376 71.308 68.868 0.107 0.000 1.220 71 T HN 0.632 nan 8.240 nan 0.000 0.552 72 A N 0.802 123.738 122.820 0.194 0.000 2.408 72 A HA 0.575 4.893 4.320 -0.004 0.000 0.295 72 A C -1.006 176.682 177.584 0.174 0.000 1.040 72 A CA -0.729 51.426 52.037 0.196 0.000 0.707 72 A CB 1.345 20.407 19.000 0.104 0.000 1.235 72 A HN 0.851 nan 8.150 nan 0.000 0.418 73 D N 2.271 122.816 120.400 0.242 0.000 2.338 73 D HA 0.102 4.739 4.640 -0.004 0.000 0.255 73 D C 0.885 177.240 176.300 0.092 0.000 1.237 73 D CA 0.208 54.310 54.000 0.170 0.000 0.883 73 D CB 0.836 41.789 40.800 0.256 0.000 1.087 73 D HN 0.629 nan 8.370 nan 0.000 0.485 74 E N 1.356 121.590 120.200 0.057 0.000 2.265 74 E HA -0.105 4.243 4.350 -0.004 0.000 0.196 74 E C 1.347 177.961 176.600 0.023 0.000 0.996 74 E CA 0.675 57.093 56.400 0.031 0.000 0.832 74 E CB 0.317 30.030 29.700 0.021 0.000 0.756 74 E HN 0.341 nan 8.360 nan 0.000 0.491 75 S N -0.347 115.371 115.700 0.031 0.000 2.478 75 S HA -0.045 4.423 4.470 -0.004 0.000 0.222 75 S C 1.724 176.337 174.600 0.021 0.000 1.008 75 S CA 1.153 59.367 58.200 0.023 0.000 0.928 75 S CB 0.391 63.606 63.200 0.025 0.000 0.781 75 S HN 0.375 nan 8.310 nan 0.000 0.518 76 T N -1.653 112.921 114.554 0.033 0.000 3.170 76 T HA 0.280 4.628 4.350 -0.004 0.000 0.288 76 T C 0.397 175.102 174.700 0.009 0.000 0.992 76 T CA 0.177 62.294 62.100 0.029 0.000 0.909 76 T CB -0.046 68.857 68.868 0.058 0.000 1.133 76 T HN 0.033 nan 8.240 nan 0.000 0.530 77 S N 0.650 116.346 115.700 -0.006 0.000 3.533 77 S HA -0.155 4.312 4.470 -0.004 0.000 0.347 77 S C 0.242 174.817 174.600 -0.041 0.000 1.101 77 S CA 1.010 59.188 58.200 -0.037 0.000 1.009 77 S CB -2.415 60.756 63.200 -0.048 0.000 0.916 77 S HN 0.825 nan 8.310 nan 0.000 0.496 78 T N 1.423 115.960 114.554 -0.027 0.000 2.812 78 T HA 0.710 5.057 4.350 -0.004 0.000 0.282 78 T C 0.010 174.643 174.700 -0.112 0.000 0.990 78 T CA 0.079 62.113 62.100 -0.109 0.000 0.960 78 T CB 1.838 70.613 68.868 -0.154 0.000 0.948 78 T HN 0.549 nan 8.240 nan 0.000 0.438 79 A N 3.147 125.884 122.820 -0.137 0.000 2.317 79 A HA 0.812 5.130 4.320 -0.004 0.000 0.327 79 A C -1.398 176.195 177.584 0.014 0.000 1.178 79 A CA -0.658 51.398 52.037 0.031 0.000 0.817 79 A CB 0.596 19.665 19.000 0.114 0.000 1.189 79 A HN 0.800 nan 8.150 nan 0.000 0.489 80 Y N 1.169 121.613 120.300 0.241 0.000 2.446 80 Y HA 0.636 5.183 4.550 -0.004 0.000 0.338 80 Y C 0.280 176.100 175.900 -0.134 0.000 1.055 80 Y CA -0.861 57.294 58.100 0.091 0.000 1.101 80 Y CB 2.031 40.486 38.460 -0.008 0.000 1.221 80 Y HN 0.569 nan 8.280 nan 0.000 0.460 81 M N 3.415 122.712 119.600 -0.505 0.000 2.142 81 M HA 0.300 4.778 4.480 -0.004 0.000 0.299 81 M C -1.565 174.390 176.300 -0.575 0.000 0.960 81 M CA -0.441 54.301 55.300 -0.929 0.000 0.920 81 M CB 1.434 32.657 32.600 -2.295 0.000 1.541 81 M HN 0.928 nan 8.290 nan 0.000 0.429 82 E N 5.081 125.063 120.200 -0.363 0.000 2.129 82 E HA 0.485 4.832 4.350 -0.004 0.000 0.268 82 E C -2.059 174.373 176.600 -0.281 0.000 0.900 82 E CA -0.650 55.580 56.400 -0.283 0.000 0.755 82 E CB 1.568 31.159 29.700 -0.182 0.000 1.117 82 E HN 0.685 nan 8.360 nan 0.000 0.410 83 L N 4.392 125.432 121.223 -0.304 0.000 2.313 83 L HA 0.520 4.858 4.340 -0.004 0.000 0.283 83 L C -0.740 176.030 176.870 -0.167 0.000 1.013 83 L CA -0.124 54.571 54.840 -0.241 0.000 0.816 83 L CB 1.586 43.462 42.059 -0.305 0.000 1.236 83 L HN 0.664 nan 8.230 nan 0.000 0.419 84 S N 1.663 117.296 115.700 -0.113 0.000 2.715 84 S HA 0.708 5.176 4.470 -0.004 0.000 0.307 84 S C 0.098 174.668 174.600 -0.050 0.000 1.119 84 S CA -0.136 58.014 58.200 -0.084 0.000 0.937 84 S CB 1.506 64.656 63.200 -0.083 0.000 1.150 84 S HN 0.730 nan 8.310 nan 0.000 0.521 85 S N 0.034 115.709 115.700 -0.042 0.000 3.706 85 S HA -0.112 4.355 4.470 -0.004 0.000 0.363 85 S C 0.139 174.731 174.600 -0.014 0.000 0.999 85 S CA 0.247 58.431 58.200 -0.027 0.000 1.143 85 S CB -2.026 61.160 63.200 -0.023 0.000 0.902 85 S HN 0.623 nan 8.310 nan 0.000 0.476 86 L N 0.834 122.045 121.223 -0.020 0.000 2.506 86 L HA 0.245 4.583 4.340 -0.004 0.000 0.281 86 L C 1.106 177.980 176.870 0.006 0.000 1.228 86 L CA 0.659 55.496 54.840 -0.005 0.000 0.850 86 L CB 0.248 42.296 42.059 -0.019 0.000 1.110 86 L HN 0.339 nan 8.230 nan 0.000 0.496 87 R N 0.751 121.265 120.500 0.024 0.000 2.836 87 R HA 0.304 4.642 4.340 -0.004 0.000 0.269 87 R C 0.792 177.111 176.300 0.032 0.000 1.010 87 R CA -0.799 55.313 56.100 0.021 0.000 0.930 87 R CB 1.713 32.025 30.300 0.020 0.000 1.218 87 R HN 0.541 nan 8.270 nan 0.000 0.473 88 S N 1.058 116.773 115.700 0.024 0.000 2.380 88 S HA -0.219 4.249 4.470 -0.004 0.000 0.229 88 S C 1.264 175.887 174.600 0.039 0.000 1.043 88 S CA 1.892 60.108 58.200 0.027 0.000 1.038 88 S CB -0.167 63.044 63.200 0.018 0.000 0.872 88 S HN 0.526 nan 8.310 nan 0.000 0.456 89 E N 1.170 121.394 120.200 0.040 0.000 2.267 89 E HA -0.101 4.247 4.350 -0.004 0.000 0.197 89 E C 1.252 177.900 176.600 0.080 0.000 0.998 89 E CA 0.892 57.321 56.400 0.049 0.000 0.830 89 E CB -0.243 29.481 29.700 0.040 0.000 0.751 89 E HN 0.427 nan 8.360 nan 0.000 0.491 90 D N -0.067 120.396 120.400 0.105 0.000 2.363 90 D HA -0.027 4.611 4.640 -0.004 0.000 0.220 90 D C -0.073 176.343 176.300 0.193 0.000 0.994 90 D CA 0.453 54.562 54.000 0.181 0.000 0.890 90 D CB -0.172 40.731 40.800 0.172 0.000 0.906 90 D HN 0.029 nan 8.370 nan 0.000 0.530 91 T N 1.469 116.087 114.554 0.108 0.000 2.793 91 T HA 0.394 4.742 4.350 -0.004 0.000 0.289 91 T C 0.208 174.925 174.700 0.029 0.000 0.956 91 T CA 0.137 62.287 62.100 0.082 0.000 1.177 91 T CB 0.532 69.427 68.868 0.044 0.000 0.897 91 T HN 0.146 nan 8.240 nan 0.000 0.533 92 A N 3.268 126.089 122.820 0.001 0.000 2.544 92 A HA 0.593 4.911 4.320 -0.004 0.000 0.291 92 A C -0.992 176.468 177.584 -0.206 0.000 1.055 92 A CA -0.815 51.109 52.037 -0.188 0.000 0.651 92 A CB 0.900 19.621 19.000 -0.465 0.000 1.296 92 A HN 0.541 nan 8.150 nan 0.000 0.431 93 V N 1.395 121.149 119.914 -0.267 0.000 2.432 93 V HA 0.322 4.440 4.120 -0.004 0.000 0.271 93 V C -0.994 174.810 176.094 -0.483 0.000 1.046 93 V CA 0.183 62.295 62.300 -0.314 0.000 0.945 93 V CB 0.131 31.726 31.823 -0.379 0.000 0.992 93 V HN 0.630 nan 8.190 nan 0.000 0.471 94 Y N 4.763 124.938 120.300 -0.209 0.000 2.341 94 Y HA 0.515 5.063 4.550 -0.004 0.000 0.340 94 Y C -0.152 175.728 175.900 -0.032 0.000 0.997 94 Y CA -0.382 57.684 58.100 -0.055 0.000 1.149 94 Y CB 0.793 39.266 38.460 0.022 0.000 1.171 94 Y HN 0.519 nan 8.280 nan 0.000 0.494 95 Y N 2.055 122.542 120.300 0.312 0.000 2.361 95 Y HA 0.475 5.023 4.550 -0.004 0.000 0.332 95 Y C 0.387 176.293 175.900 0.009 0.000 1.101 95 Y CA -1.524 56.715 58.100 0.232 0.000 1.137 95 Y CB 1.084 39.764 38.460 0.366 0.000 1.207 95 Y HN 0.687 nan 8.280 nan 0.000 0.463 96 c N 0.942 119.439 118.600 -0.173 0.000 2.366 96 c HA 1.006 5.573 4.570 -0.004 0.000 0.345 96 c C -0.063 173.703 174.090 -0.539 0.000 1.209 96 c CA -0.778 55.078 56.329 -0.789 0.000 2.050 96 c CB 0.046 41.716 42.510 -1.399 0.000 2.359 96 c HN 1.002 nan 8.230 nan 0.000 0.527 97 A N 3.010 125.403 122.820 -0.711 0.000 2.486 97 A HA 0.776 5.093 4.320 -0.004 0.000 0.300 97 A C -0.546 176.779 177.584 -0.432 0.000 1.048 97 A CA -0.653 50.911 52.037 -0.787 0.000 0.696 97 A CB 1.052 19.064 19.000 -1.647 0.000 1.278 97 A HN 1.057 nan 8.150 nan 0.000 0.405 98 R N 2.013 122.300 120.500 -0.354 0.000 2.389 98 R HA 0.348 4.686 4.340 -0.004 0.000 0.295 98 R C -0.236 175.875 176.300 -0.315 0.000 1.075 98 R CA -0.128 55.755 56.100 -0.362 0.000 1.005 98 R CB 0.283 30.305 30.300 -0.462 0.000 0.987 98 R HN 1.036 nan 8.270 nan 0.000 0.452 99 H N 2.041 120.884 119.070 -0.379 0.000 2.960 99 H HA 0.342 4.896 4.556 -0.004 0.000 0.302 99 H C -1.240 173.567 175.328 -0.868 0.000 1.515 99 H CA -0.723 54.996 56.048 -0.548 0.000 1.431 99 H CB 0.824 30.478 29.762 -0.181 0.000 1.890 99 H HN 0.478 nan 8.280 nan 0.000 0.762 100 Y N -0.768 119.416 120.300 -0.193 0.000 2.499 100 Y HA 0.283 4.830 4.550 -0.004 0.000 0.347 100 Y C -0.364 175.410 175.900 -0.211 0.000 0.987 100 Y CA -0.973 56.983 58.100 -0.240 0.000 1.044 100 Y CB 2.148 40.471 38.460 -0.228 0.000 1.245 100 Y HN 0.532 nan 8.280 nan 0.000 0.461 101 E N 3.509 123.698 120.200 -0.018 0.000 2.173 101 E HA 0.342 4.689 4.350 -0.004 0.000 0.249 101 E C -1.005 175.652 176.600 0.095 0.000 0.923 101 E CA -0.443 55.961 56.400 0.006 0.000 0.754 101 E CB 0.848 30.518 29.700 -0.051 0.000 1.177 101 E HN 0.337 nan 8.360 nan 0.000 0.430 102 I N 2.608 123.220 120.570 0.069 0.000 2.371 102 I HA 0.046 4.213 4.170 -0.004 0.000 0.290 102 I C 0.518 176.724 176.117 0.148 0.000 1.028 102 I CA -0.653 60.699 61.300 0.087 0.000 1.345 102 I CB 0.783 38.803 38.000 0.033 0.000 1.407 102 I HN 0.516 nan 8.210 nan 0.000 0.501 103 Q N 6.964 126.821 119.800 0.096 0.000 2.300 103 Q HA 0.146 4.484 4.340 -0.004 0.000 0.262 103 Q C 0.365 176.318 176.000 -0.079 0.000 1.109 103 Q CA 0.427 56.185 55.803 -0.074 0.000 0.905 103 Q CB 0.097 28.780 28.738 -0.091 0.000 1.280 103 Q HN 0.649 nan 8.270 nan 0.000 0.426 104 I N 0.750 121.265 120.570 -0.091 0.000 3.974 104 I HA 0.545 4.713 4.170 -0.004 0.000 0.334 104 I C 0.725 176.760 176.117 -0.137 0.000 1.437 104 I CA -0.744 60.506 61.300 -0.084 0.000 1.113 104 I CB 0.454 38.429 38.000 -0.042 0.000 1.063 104 I HN 0.483 nan 8.210 nan 0.000 0.400 105 G N 1.595 110.287 108.800 -0.179 0.000 2.432 105 G HA2 0.540 4.498 3.960 -0.004 0.000 0.257 105 G HA3 0.540 4.498 3.960 -0.004 0.000 0.257 105 G C -0.531 174.246 174.900 -0.205 0.000 1.238 105 G CA -0.531 44.460 45.100 -0.181 0.000 0.838 105 G HN 0.319 nan 8.290 nan 0.000 0.547 106 R N 0.103 120.453 120.500 -0.250 0.000 2.664 106 R HA 0.496 4.834 4.340 -0.004 0.000 0.286 106 R C -0.359 175.734 176.300 -0.345 0.000 0.967 106 R CA -0.713 55.094 56.100 -0.489 0.000 0.933 106 R CB 1.329 31.131 30.300 -0.830 0.000 1.146 106 R HN 0.793 nan 8.270 nan 0.000 0.468 107 Y N -1.774 118.503 120.300 -0.037 0.000 4.745 107 Y HA -0.273 4.274 4.550 -0.005 0.000 0.295 107 Y C 0.618 176.502 175.900 -0.027 0.000 0.956 107 Y CA 0.545 58.628 58.100 -0.029 0.000 1.684 107 Y CB -1.294 37.151 38.460 -0.026 0.000 1.002 107 Y HN 0.735 nan 8.280 nan 0.000 0.430 108 G N -0.292 108.548 108.800 0.068 0.000 2.642 108 G HA2 0.646 4.603 3.960 -0.004 0.000 0.293 108 G HA3 0.646 4.603 3.960 -0.004 0.000 0.293 108 G C -0.654 174.245 174.900 -0.002 0.000 1.341 108 G CA -0.502 44.602 45.100 0.007 0.000 0.916 108 G HN 0.241 nan 8.290 nan 0.000 0.474 109 M N 1.505 121.091 119.600 -0.022 0.000 4.037 109 M HA -0.211 4.266 4.480 -0.004 0.000 0.157 109 M C 0.082 176.306 176.300 -0.126 0.000 1.531 109 M CA 0.378 55.642 55.300 -0.060 0.000 1.094 109 M CB -0.962 31.622 32.600 -0.027 0.000 1.345 109 M HN 0.889 nan 8.290 nan 0.000 0.203 110 N N -0.492 118.082 118.700 -0.211 0.000 2.990 110 N HA -0.109 4.629 4.740 -0.004 0.000 0.247 110 N C -1.214 174.121 175.510 -0.291 0.000 1.096 110 N CA 0.740 53.633 53.050 -0.260 0.000 0.797 110 N CB -0.543 37.875 38.487 -0.115 0.000 1.114 110 N HN 0.523 nan 8.380 nan 0.000 0.549 111 V N 1.890 121.595 119.914 -0.349 0.000 2.357 111 V HA 0.385 4.502 4.120 -0.004 0.000 0.284 111 V C -0.218 175.693 176.094 -0.305 0.000 1.018 111 V CA -0.533 61.633 62.300 -0.223 0.000 0.841 111 V CB 0.958 32.708 31.823 -0.122 0.000 0.991 111 V HN 0.050 nan 8.190 nan 0.000 0.437 112 Y N 4.481 124.806 120.300 0.042 0.000 2.353 112 Y HA 0.428 4.976 4.550 -0.003 0.000 0.340 112 Y C -0.202 175.762 175.900 0.107 0.000 0.972 112 Y CA -0.787 57.346 58.100 0.055 0.000 1.157 112 Y CB 0.990 39.470 38.460 0.034 0.000 1.157 112 Y HN 0.656 nan 8.280 nan 0.000 0.495 113 Y N 5.008 125.362 120.300 0.090 0.000 2.383 113 Y HA 0.442 4.992 4.550 -0.000 0.000 0.344 113 Y C -0.963 174.930 175.900 -0.012 0.000 0.986 113 Y CA -1.989 56.119 58.100 0.014 0.000 1.175 113 Y CB 0.372 38.816 38.460 -0.026 0.000 1.152 113 Y HN 0.514 nan 8.280 nan 0.000 0.511 114 L N 8.543 129.734 121.223 -0.053 0.000 2.268 114 L HA 0.367 4.705 4.340 -0.004 0.000 0.289 114 L C 0.087 176.424 176.870 -0.887 0.000 1.064 114 L CA -0.101 54.486 54.840 -0.421 0.000 0.824 114 L CB 0.447 42.293 42.059 -0.354 0.000 1.202 114 L HN 0.622 nan 8.230 nan 0.000 0.433 115 M N 3.709 122.712 119.600 -0.995 0.000 2.061 115 M HA 0.291 4.768 4.480 -0.004 0.000 0.346 115 M C -1.140 174.778 176.300 -0.637 0.000 1.112 115 M CA -0.611 54.119 55.300 -0.950 0.000 1.021 115 M CB 0.650 32.688 32.600 -0.937 0.000 1.530 115 M HN 0.368 nan 8.290 nan 0.000 0.437 116 Y N 4.277 124.313 120.300 -0.440 0.000 2.667 116 Y HA 0.246 4.793 4.550 -0.004 0.000 0.340 116 Y C 0.310 175.679 175.900 -0.885 0.000 1.303 116 Y CA -0.077 57.575 58.100 -0.747 0.000 1.769 116 Y CB -0.435 37.540 38.460 -0.808 0.000 1.804 116 Y HN 0.508 nan 8.280 nan 0.000 0.451 117 R N 2.265 122.484 120.500 -0.469 0.000 2.287 117 R HA 0.300 4.638 4.340 -0.004 0.000 0.316 117 R C -1.407 174.808 176.300 -0.142 0.000 1.050 117 R CA -0.645 55.306 56.100 -0.249 0.000 0.983 117 R CB -0.063 30.219 30.300 -0.029 0.000 1.140 117 R HN 0.223 nan 8.270 nan 0.000 0.528 118 F N 3.640 123.638 119.950 0.079 0.000 2.605 118 F HA 0.247 4.772 4.527 -0.003 0.000 0.352 118 F C 1.255 177.130 175.800 0.125 0.000 1.236 118 F CA -0.448 57.521 58.000 -0.052 0.000 1.267 118 F CB 0.679 39.561 39.000 -0.196 0.000 1.632 118 F HN 0.614 nan 8.300 nan 0.000 0.639 119 A N 0.746 123.711 122.820 0.242 0.000 1.970 119 A HA 0.031 4.349 4.320 -0.004 0.000 0.216 119 A C 1.299 179.040 177.584 0.261 0.000 1.170 119 A CA 0.805 52.989 52.037 0.246 0.000 0.645 119 A CB -0.019 19.094 19.000 0.188 0.000 0.816 119 A HN 0.420 nan 8.150 nan 0.000 0.447 120 S N -0.628 115.145 115.700 0.123 0.000 2.605 120 S HA 0.567 5.035 4.470 -0.004 0.000 0.308 120 S C -1.690 172.894 174.600 -0.026 0.000 1.113 120 S CA -0.618 57.644 58.200 0.104 0.000 1.049 120 S CB 0.241 63.440 63.200 -0.002 0.000 1.001 120 S HN 0.301 nan 8.310 nan 0.000 0.480 121 W N 2.066 123.332 121.300 -0.056 0.000 2.761 121 W HA 0.715 5.373 4.660 -0.004 0.000 0.340 121 W C 0.532 177.022 176.519 -0.047 0.000 1.072 121 W CA -0.309 56.985 57.345 -0.086 0.000 1.215 121 W CB 1.074 30.446 29.460 -0.148 0.000 1.420 121 W HN 1.202 nan 8.180 nan 0.000 0.519 122 G N 2.761 111.657 108.800 0.160 0.000 3.313 122 G HA2 -0.159 3.799 3.960 -0.004 0.000 0.563 122 G HA3 -0.159 3.799 3.960 -0.004 0.000 0.563 122 G C 0.547 175.629 174.900 0.302 0.000 1.037 122 G CA -0.091 45.131 45.100 0.204 0.000 0.848 122 G HN 0.707 nan 8.290 nan 0.000 0.416 123 Q N 2.095 122.028 119.800 0.221 0.000 2.389 123 Q HA 0.373 4.711 4.340 -0.004 0.000 0.204 123 Q C 1.131 177.303 176.000 0.287 0.000 0.944 123 Q CA 1.801 57.737 55.803 0.222 0.000 0.908 123 Q CB 0.366 29.178 28.738 0.125 0.000 1.002 123 Q HN 2.698 nan 8.270 nan 0.000 0.493 124 G N 0.261 109.203 108.800 0.237 0.000 2.712 124 G HA2 -0.104 3.854 3.960 -0.004 0.000 0.686 124 G HA3 -0.104 3.854 3.960 -0.004 0.000 0.686 124 G C -0.921 173.962 174.900 -0.028 0.000 1.181 124 G CA -0.271 44.774 45.100 -0.091 0.000 0.762 124 G HN 0.199 nan 8.290 nan 0.000 0.641 125 T N 1.812 116.340 114.554 -0.043 0.000 2.881 125 T HA 0.512 4.860 4.350 -0.004 0.000 0.291 125 T C -0.170 174.550 174.700 0.033 0.000 0.990 125 T CA -0.515 61.606 62.100 0.036 0.000 0.976 125 T CB 1.700 70.631 68.868 0.106 0.000 0.970 125 T HN 1.072 nan 8.240 nan 0.000 0.438 126 L N 5.165 126.398 121.223 0.017 0.000 2.313 126 L HA 0.571 4.909 4.340 -0.004 0.000 0.282 126 L C -0.785 176.124 176.870 0.065 0.000 1.092 126 L CA -0.005 54.851 54.840 0.027 0.000 0.831 126 L CB 0.441 42.502 42.059 0.005 0.000 1.159 126 L HN 0.455 nan 8.230 nan 0.000 0.442 127 V N 4.447 124.437 119.914 0.127 0.000 2.409 127 V HA 0.478 4.596 4.120 -0.004 0.000 0.291 127 V C 0.067 176.217 176.094 0.093 0.000 1.020 127 V CA -0.531 61.831 62.300 0.103 0.000 0.848 127 V CB 1.559 33.443 31.823 0.100 0.000 0.990 127 V HN 0.835 nan 8.190 nan 0.000 0.430 128 T N 4.519 119.100 114.554 0.046 0.000 2.794 128 T HA 0.604 4.952 4.350 -0.004 0.000 0.280 128 T C -0.307 174.409 174.700 0.026 0.000 0.987 128 T CA -0.434 61.688 62.100 0.036 0.000 0.993 128 T CB 1.626 70.507 68.868 0.021 0.000 0.939 128 T HN 0.365 nan 8.240 nan 0.000 0.449 129 V N 2.647 122.579 119.914 0.030 0.000 2.378 129 V HA 0.798 4.916 4.120 -0.004 0.000 0.288 129 V C -0.025 176.078 176.094 0.015 0.000 1.016 129 V CA -0.560 61.752 62.300 0.020 0.000 0.840 129 V CB 1.295 33.135 31.823 0.027 0.000 0.994 129 V HN 0.929 nan 8.190 nan 0.000 0.431 130 S N 2.788 118.493 115.700 0.007 0.000 2.542 130 S HA 0.645 5.112 4.470 -0.004 0.000 0.276 130 S C -0.290 174.311 174.600 0.002 0.000 1.148 130 S CA -0.151 58.052 58.200 0.006 0.000 0.886 130 S CB 2.045 65.248 63.200 0.006 0.000 1.109 130 S HN 1.063 nan 8.310 nan 0.000 0.458 131 S N 0.000 115.701 115.700 0.001 0.000 2.498 131 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 131 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 131 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517