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 1afq_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVNGEEAVPG SWPWQVSLQD KTGFHFcGGS LINENWVVTA AHcGVTTSDV DATA SEQUENCE VVAGEFDQGS SSEKIQKLKI AKVFKNSKYN SLTINNDITL LKLSTAASFS DATA SEQUENCE QTVSAVCLPS ASDDFAAGTT CVTTGWGLTR Y 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.116 176.117 -0.001 0.000 1.063 16 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 16 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 17 V N 6.237 126.157 119.914 0.010 0.000 2.498 17 V HA 0.329 4.450 4.120 0.003 0.000 0.279 17 V C 0.725 176.824 176.094 0.009 0.000 1.048 17 V CA -0.140 62.172 62.300 0.020 0.000 0.967 17 V CB 1.089 32.932 31.823 0.033 0.000 0.988 17 V HN 0.954 nan 8.190 nan 0.000 0.473 18 N N 2.566 121.272 118.700 0.010 0.000 2.776 18 N HA -0.143 4.598 4.740 0.003 0.000 0.250 18 N C 0.465 175.976 175.510 0.001 0.000 1.112 18 N CA 1.168 54.223 53.050 0.007 0.000 0.733 18 N CB -1.025 37.467 38.487 0.009 0.000 1.097 18 N HN 0.945 nan 8.380 nan 0.000 0.558 19 G N -0.091 108.705 108.800 -0.007 0.000 2.531 19 G HA2 0.570 4.532 3.960 0.003 0.000 0.253 19 G HA3 0.570 4.532 3.960 0.003 0.000 0.253 19 G C -0.043 174.855 174.900 -0.003 0.000 1.439 19 G CA 0.113 45.205 45.100 -0.014 0.000 1.056 19 G HN 0.402 nan 8.290 nan 0.000 0.555 20 E N -1.512 118.688 120.200 0.000 0.000 2.413 20 E HA 0.388 4.740 4.350 0.003 0.000 0.277 20 E C -1.145 175.470 176.600 0.026 0.000 0.958 20 E CA -0.807 55.603 56.400 0.017 0.000 0.779 20 E CB 1.766 31.483 29.700 0.028 0.000 1.278 20 E HN 0.385 nan 8.360 nan 0.000 0.456 21 E N 0.686 120.913 120.200 0.045 0.000 2.384 21 E HA 0.324 4.676 4.350 0.003 0.000 0.266 21 E C -0.717 175.958 176.600 0.124 0.000 1.012 21 E CA -0.136 56.317 56.400 0.090 0.000 0.901 21 E CB 0.828 30.604 29.700 0.125 0.000 0.967 21 E HN 0.539 nan 8.360 nan 0.000 0.435 22 A N 3.439 126.372 122.820 0.188 0.000 2.286 22 A HA 0.312 4.633 4.320 0.003 0.000 0.286 22 A C -0.409 177.193 177.584 0.030 0.000 1.097 22 A CA -0.681 51.462 52.037 0.176 0.000 0.821 22 A CB 0.978 20.164 19.000 0.310 0.000 1.076 22 A HN 0.495 nan 8.150 nan 0.000 0.490 23 V N 2.785 122.623 119.914 -0.126 0.000 2.529 23 V HA 0.127 4.249 4.120 0.003 0.000 0.292 23 V C -2.008 173.826 176.094 -0.434 0.000 1.028 23 V CA -0.687 61.445 62.300 -0.280 0.000 1.074 23 V CB 0.565 32.224 31.823 -0.274 0.000 0.958 23 V HN 0.732 nan 8.190 nan 0.000 0.481 24 P HA 0.151 nan 4.420 nan 0.000 0.261 24 P C 0.925 177.979 177.300 -0.409 0.000 1.183 24 P CA 1.418 63.987 63.100 -0.886 0.000 0.761 24 P CB 0.396 31.485 31.700 -1.018 0.000 0.785 25 G N 2.916 111.572 108.800 -0.241 0.000 2.184 25 G HA2 -0.320 3.642 3.960 0.003 0.000 0.264 25 G HA3 -0.320 3.642 3.960 0.003 0.000 0.264 25 G C 1.118 175.832 174.900 -0.310 0.000 0.975 25 G CA 0.580 45.561 45.100 -0.198 0.000 0.642 25 G HN 0.597 nan 8.290 nan 0.000 0.536 26 S N -1.740 113.695 115.700 -0.441 0.000 2.561 26 S HA 0.160 4.631 4.470 0.003 0.000 0.225 26 S C 0.693 174.691 174.600 -1.003 0.000 0.977 26 S CA 0.672 58.450 58.200 -0.703 0.000 0.926 26 S CB -0.254 62.455 63.200 -0.819 0.000 0.769 26 S HN 0.648 nan 8.310 nan 0.000 0.533 27 W N 2.297 123.291 121.300 -0.510 0.000 1.950 27 W HA 0.422 5.083 4.660 0.003 0.000 0.289 27 W C -2.060 173.900 176.519 -0.931 0.000 0.883 27 W CA -2.181 54.616 57.345 -0.914 0.000 2.031 27 W CB 1.088 30.181 29.460 -0.612 0.000 2.266 27 W HN 0.081 nan 8.180 nan 0.000 0.400 28 P HA -0.209 nan 4.420 nan 0.000 0.223 28 P C 0.842 178.020 177.300 -0.203 0.000 1.144 28 P CA 1.668 64.548 63.100 -0.367 0.000 0.783 28 P CB 0.046 31.575 31.700 -0.287 0.000 0.771 29 W N -0.216 121.108 121.300 0.040 0.000 3.003 29 W HA 0.318 4.979 4.660 0.002 0.000 0.257 29 W C 0.768 177.337 176.519 0.084 0.000 1.308 29 W CA -0.477 56.888 57.345 0.033 0.000 1.529 29 W CB -1.522 27.956 29.460 0.031 0.000 1.115 29 W HN -0.138 nan 8.180 nan 0.000 0.659 30 Q N 3.024 122.837 119.800 0.021 0.000 2.271 30 Q HA 0.290 4.631 4.340 0.003 0.000 0.273 30 Q C -0.198 175.940 176.000 0.230 0.000 1.051 30 Q CA -0.121 55.763 55.803 0.136 0.000 0.901 30 Q CB 0.823 29.554 28.738 -0.011 0.000 1.174 30 Q HN 0.255 nan 8.270 nan 0.000 0.385 31 V N 0.988 121.057 119.914 0.258 0.000 3.019 31 V HA 0.849 4.971 4.120 0.003 0.000 0.317 31 V C -0.537 175.707 176.094 0.251 0.000 1.094 31 V CA -0.803 61.634 62.300 0.228 0.000 1.000 31 V CB 2.014 33.919 31.823 0.137 0.000 1.060 31 V HN 0.690 nan 8.190 nan 0.000 0.443 32 S N 1.910 117.654 115.700 0.074 0.000 2.482 32 S HA 0.723 5.194 4.470 0.003 0.000 0.303 32 S C -0.795 173.681 174.600 -0.208 0.000 1.091 32 S CA -0.738 57.423 58.200 -0.065 0.000 1.057 32 S CB 0.773 63.745 63.200 -0.380 0.000 1.031 32 S HN 0.772 nan 8.310 nan 0.000 0.485 33 L N 4.672 125.631 121.223 -0.441 0.000 2.265 33 L HA 0.511 4.852 4.340 0.003 0.000 0.289 33 L C 0.001 176.398 176.870 -0.787 0.000 1.033 33 L CA -0.380 54.087 54.840 -0.622 0.000 0.814 33 L CB 1.296 42.826 42.059 -0.882 0.000 1.203 33 L HN 0.651 nan 8.230 nan 0.000 0.423 34 Q N 1.707 121.326 119.800 -0.303 0.000 2.365 34 Q HA 0.293 4.635 4.340 0.003 0.000 0.269 34 Q C -1.021 175.125 176.000 0.244 0.000 1.061 34 Q CA -1.015 54.767 55.803 -0.035 0.000 0.816 34 Q CB 2.830 31.535 28.738 -0.053 0.000 1.325 34 Q HN 0.632 nan 8.270 nan 0.000 0.446 35 D N 0.239 120.881 120.400 0.405 0.000 2.414 35 D HA -0.007 4.635 4.640 0.003 0.000 0.251 35 D C 0.718 177.106 176.300 0.147 0.000 1.252 35 D CA -0.467 53.696 54.000 0.272 0.000 0.999 35 D CB 0.656 41.559 40.800 0.173 0.000 1.093 35 D HN 0.547 nan 8.370 nan 0.000 0.515 36 K N -1.609 118.843 120.400 0.087 0.000 2.281 36 K HA -0.178 4.143 4.320 0.003 0.000 0.203 36 K C 1.433 178.064 176.600 0.052 0.000 1.046 36 K CA 1.617 57.936 56.287 0.054 0.000 0.938 36 K CB -0.695 31.822 32.500 0.029 0.000 0.737 36 K HN 0.527 nan 8.250 nan 0.000 0.458 37 T N -3.274 111.320 114.554 0.068 0.000 3.113 37 T HA 0.220 4.571 4.350 0.003 0.000 0.256 37 T C 1.390 176.145 174.700 0.092 0.000 1.131 37 T CA 0.285 62.423 62.100 0.063 0.000 1.074 37 T CB 0.033 68.928 68.868 0.045 0.000 0.944 37 T HN 0.519 nan 8.240 nan 0.000 0.516 38 G N 0.877 109.744 108.800 0.111 0.000 2.141 38 G HA2 -0.206 3.756 3.960 0.003 0.000 0.231 38 G HA3 -0.206 3.756 3.960 0.003 0.000 0.231 38 G C -0.229 174.756 174.900 0.142 0.000 0.984 38 G CA -0.109 45.045 45.100 0.090 0.000 0.660 38 G HN 0.662 nan 8.290 nan 0.000 0.525 39 F N 2.600 122.582 119.950 0.053 0.000 2.424 39 F HA 0.620 5.148 4.527 0.002 0.000 0.356 39 F C 0.793 176.673 175.800 0.133 0.000 1.110 39 F CA -1.185 56.866 58.000 0.085 0.000 1.161 39 F CB 0.452 39.505 39.000 0.087 0.000 1.115 39 F HN 0.307 nan 8.300 nan 0.000 0.507 40 H N 6.867 125.608 119.070 -0.548 0.000 2.899 40 H HA 0.187 4.744 4.556 0.002 0.000 0.303 40 H C 0.049 175.029 175.328 -0.580 0.000 1.042 40 H CA 0.243 55.980 56.048 -0.519 0.000 1.479 40 H CB 0.373 29.817 29.762 -0.529 0.000 1.493 40 H HN 0.623 nan 8.280 nan 0.000 0.534 41 F N 1.238 120.727 119.950 -0.768 0.000 2.789 41 F HA 0.443 4.972 4.527 0.003 0.000 0.320 41 F C -0.425 175.134 175.800 -0.402 0.000 1.079 41 F CA -0.718 57.034 58.000 -0.413 0.000 1.205 41 F CB -0.006 38.985 39.000 -0.015 0.000 1.046 41 F HN 0.441 nan 8.300 nan 0.000 0.586 42 c N 0.390 118.363 118.600 -1.046 0.000 3.312 42 c HA 0.768 5.340 4.570 0.003 0.000 0.332 42 c C 0.537 174.363 174.090 -0.440 0.000 1.340 42 c CA -0.554 55.444 56.329 -0.551 0.000 1.265 42 c CB 1.201 43.474 42.510 -0.396 0.000 1.563 42 c HN 0.686 nan 8.230 nan 0.000 0.471 43 G N -0.210 108.540 108.800 -0.084 0.000 2.601 43 G HA2 0.854 4.815 3.960 0.003 0.000 0.317 43 G HA3 0.854 4.815 3.960 0.003 0.000 0.317 43 G C -0.394 174.513 174.900 0.012 0.000 1.246 43 G CA 0.121 45.273 45.100 0.086 0.000 1.012 43 G HN 1.460 nan 8.290 nan 0.000 0.494 44 G N -1.771 107.077 108.800 0.081 0.000 2.506 44 G HA2 0.535 4.496 3.960 0.003 0.000 0.292 44 G HA3 0.535 4.496 3.960 0.003 0.000 0.292 44 G C -1.414 173.571 174.900 0.142 0.000 1.425 44 G CA -0.292 44.851 45.100 0.072 0.000 0.788 44 G HN 0.905 nan 8.290 nan 0.000 0.490 45 S N -0.505 115.282 115.700 0.145 0.000 2.557 45 S HA 0.547 5.018 4.470 0.003 0.000 0.291 45 S C -0.374 174.346 174.600 0.200 0.000 1.116 45 S CA -0.534 57.796 58.200 0.216 0.000 0.992 45 S CB 1.543 64.834 63.200 0.152 0.000 1.028 45 S HN 0.572 nan 8.310 nan 0.000 0.484 46 L N 3.753 125.136 121.223 0.266 0.000 2.360 46 L HA 0.349 4.691 4.340 0.003 0.000 0.276 46 L C 1.240 178.250 176.870 0.234 0.000 1.121 46 L CA -0.067 54.935 54.840 0.270 0.000 0.845 46 L CB 0.363 42.613 42.059 0.318 0.000 1.143 46 L HN 0.781 nan 8.230 nan 0.000 0.452 47 I N -0.222 120.482 120.570 0.225 0.000 4.070 47 I HA 0.297 4.469 4.170 0.003 0.000 0.328 47 I C 0.135 176.388 176.117 0.227 0.000 1.298 47 I CA -0.143 61.249 61.300 0.154 0.000 1.173 47 I CB 0.178 38.219 38.000 0.069 0.000 1.051 47 I HN 0.751 nan 8.210 nan 0.000 0.409 48 N N -0.347 118.561 118.700 0.347 0.000 3.373 48 N HA 0.076 4.818 4.740 0.003 0.000 0.275 48 N C -0.245 175.437 175.510 0.287 0.000 1.489 48 N CA -0.574 52.689 53.050 0.355 0.000 0.872 48 N CB 0.605 39.224 38.487 0.220 0.000 1.555 48 N HN -0.139 nan 8.380 nan 0.000 0.500 49 E N -0.697 119.445 120.200 -0.097 0.000 2.265 49 E HA 0.001 4.352 4.350 0.003 0.000 0.196 49 E C 0.132 176.700 176.600 -0.053 0.000 0.996 49 E CA 1.456 57.693 56.400 -0.273 0.000 0.832 49 E CB -0.332 29.078 29.700 -0.483 0.000 0.756 49 E HN 0.599 nan 8.360 nan 0.000 0.491 50 N N -1.729 116.983 118.700 0.021 0.000 2.184 50 N HA 0.139 4.881 4.740 0.003 0.000 0.206 50 N C -1.006 174.337 175.510 -0.278 0.000 1.151 50 N CA -0.180 52.792 53.050 -0.129 0.000 0.878 50 N CB 0.575 38.944 38.487 -0.196 0.000 1.014 50 N HN 0.046 nan 8.380 nan 0.000 0.512 51 W N 0.321 121.648 121.300 0.046 0.000 2.883 51 W HA 0.647 5.309 4.660 0.003 0.000 0.335 51 W C -0.965 175.599 176.519 0.074 0.000 1.083 51 W CA -0.717 56.657 57.345 0.048 0.000 1.233 51 W CB 1.173 30.640 29.460 0.012 0.000 1.412 51 W HN -0.425 nan 8.180 nan 0.000 0.490 52 V N 3.381 123.482 119.914 0.311 0.000 2.656 52 V HA 0.556 4.678 4.120 0.003 0.000 0.307 52 V C -0.901 175.311 176.094 0.196 0.000 1.051 52 V CA -1.183 61.245 62.300 0.213 0.000 0.893 52 V CB 1.833 33.741 31.823 0.142 0.000 0.999 52 V HN 0.336 nan 8.190 nan 0.000 0.426 53 V N 4.267 124.262 119.914 0.135 0.000 2.483 53 V HA 0.852 4.973 4.120 0.003 0.000 0.295 53 V C -0.045 176.080 176.094 0.053 0.000 1.035 53 V CA 0.496 62.848 62.300 0.087 0.000 0.896 53 V CB 1.924 33.773 31.823 0.043 0.000 0.986 53 V HN 1.109 nan 8.190 nan 0.000 0.447 54 T N 4.384 118.953 114.554 0.026 0.000 2.647 54 T HA 0.761 5.112 4.350 0.003 0.000 0.295 54 T C -0.657 174.011 174.700 -0.053 0.000 1.126 54 T CA 0.103 62.193 62.100 -0.016 0.000 1.040 54 T CB 1.602 70.451 68.868 -0.031 0.000 1.472 54 T HN 1.242 nan 8.240 nan 0.000 0.500 55 A N 0.506 123.257 122.820 -0.116 0.000 2.327 55 A HA 0.721 5.043 4.320 0.003 0.000 0.283 55 A C 1.473 178.908 177.584 -0.248 0.000 1.127 55 A CA 0.244 52.178 52.037 -0.172 0.000 0.810 55 A CB 0.278 19.121 19.000 -0.262 0.000 1.066 55 A HN 1.190 nan 8.150 nan 0.000 0.492 56 A N 1.115 123.746 122.820 -0.314 0.000 1.972 56 A HA -0.155 4.167 4.320 0.003 0.000 0.219 56 A C 1.768 179.107 177.584 -0.408 0.000 1.169 56 A CA 1.746 53.486 52.037 -0.495 0.000 0.635 56 A CB -0.979 17.362 19.000 -1.097 0.000 0.810 56 A HN 1.096 nan 8.150 nan 0.000 0.446 57 H N -1.824 117.087 119.070 -0.264 0.000 2.561 57 H HA -0.048 4.510 4.556 0.003 0.000 0.278 57 H C 1.616 176.964 175.328 0.034 0.000 1.014 57 H CA 1.203 57.235 56.048 -0.026 0.000 1.211 57 H CB -0.713 29.111 29.762 0.103 0.000 1.365 57 H HN 0.409 nan 8.280 nan 0.000 0.594 58 c N 1.075 119.487 118.600 -0.313 0.000 2.432 58 c HA 0.104 4.675 4.570 0.003 0.000 0.282 58 c C 1.987 176.128 174.090 0.085 0.000 1.388 58 c CA 0.968 57.258 56.329 -0.064 0.000 1.777 58 c CB -1.226 41.264 42.510 -0.033 0.000 1.882 58 c HN 0.922 nan 8.230 nan 0.000 0.520 59 G N 0.982 109.794 108.800 0.020 0.000 2.323 59 G HA2 -0.215 3.747 3.960 0.003 0.000 0.292 59 G HA3 -0.215 3.747 3.960 0.003 0.000 0.292 59 G C 0.039 174.950 174.900 0.018 0.000 1.040 59 G CA 0.323 45.429 45.100 0.011 0.000 0.942 59 G HN 0.425 nan 8.290 nan 0.000 0.506 60 V N 0.838 120.805 119.914 0.089 0.000 2.740 60 V HA 0.545 4.666 4.120 0.003 0.000 0.303 60 V C 1.242 177.370 176.094 0.056 0.000 1.054 60 V CA 0.786 63.171 62.300 0.141 0.000 1.106 60 V CB 1.121 33.033 31.823 0.149 0.000 0.957 60 V HN 0.937 nan 8.190 nan 0.000 0.486 61 T N -0.314 114.270 114.554 0.051 0.000 2.910 61 T HA 0.327 4.679 4.350 0.003 0.000 0.287 61 T C 0.947 175.659 174.700 0.021 0.000 1.050 61 T CA 0.098 62.206 62.100 0.012 0.000 1.011 61 T CB 1.575 70.436 68.868 -0.012 0.000 1.195 61 T HN 0.741 nan 8.240 nan 0.000 0.540 62 T N -1.512 113.041 114.554 -0.002 0.000 3.163 62 T HA 0.059 4.410 4.350 0.003 0.000 0.260 62 T C 1.567 176.269 174.700 0.004 0.000 1.156 62 T CA 0.533 62.630 62.100 -0.005 0.000 1.072 62 T CB -0.544 68.310 68.868 -0.024 0.000 0.937 62 T HN 0.451 nan 8.240 nan 0.000 0.528 63 S N 1.037 116.744 115.700 0.011 0.000 2.548 63 S HA 0.128 4.599 4.470 0.003 0.000 0.215 63 S C 0.451 175.076 174.600 0.041 0.000 0.976 63 S CA -0.274 57.935 58.200 0.015 0.000 0.908 63 S CB -0.004 63.198 63.200 0.003 0.000 0.781 63 S HN 0.569 nan 8.310 nan 0.000 0.519 64 D N 1.204 121.647 120.400 0.072 0.000 2.383 64 D HA 0.396 5.037 4.640 0.003 0.000 0.248 64 D C -0.240 176.108 176.300 0.081 0.000 1.170 64 D CA -0.028 54.053 54.000 0.134 0.000 0.977 64 D CB 1.363 42.322 40.800 0.266 0.000 1.120 64 D HN -0.082 nan 8.370 nan 0.000 0.481 65 V N 0.739 120.695 119.914 0.069 0.000 2.680 65 V HA 0.281 4.402 4.120 0.003 0.000 0.309 65 V C 0.046 176.128 176.094 -0.021 0.000 1.052 65 V CA -0.934 61.377 62.300 0.019 0.000 0.908 65 V CB 2.172 34.003 31.823 0.012 0.000 1.001 65 V HN 0.219 nan 8.190 nan 0.000 0.431 66 V N 4.661 124.565 119.914 -0.017 0.000 2.383 66 V HA 0.375 4.497 4.120 0.003 0.000 0.275 66 V C -0.148 175.937 176.094 -0.014 0.000 1.036 66 V CA -0.356 61.930 62.300 -0.023 0.000 0.889 66 V CB 1.661 33.488 31.823 0.007 0.000 0.985 66 V HN 0.631 nan 8.190 nan 0.000 0.459 67 V N 5.141 125.035 119.914 -0.033 0.000 2.347 67 V HA 0.778 4.899 4.120 0.003 0.000 0.280 67 V C 0.408 176.515 176.094 0.023 0.000 1.021 67 V CA -0.376 61.909 62.300 -0.026 0.000 0.847 67 V CB 1.361 33.130 31.823 -0.090 0.000 0.990 67 V HN 0.951 nan 8.190 nan 0.000 0.444 68 A N 3.320 126.173 122.820 0.055 0.000 2.330 68 A HA 0.819 5.140 4.320 0.003 0.000 0.329 68 A C 1.068 178.709 177.584 0.094 0.000 1.135 68 A CA 0.002 52.098 52.037 0.097 0.000 0.817 68 A CB 1.262 20.333 19.000 0.118 0.000 1.269 68 A HN 1.994 nan 8.150 nan 0.000 0.469 69 G N -0.141 108.725 108.800 0.110 0.000 2.155 69 G HA2 -0.218 3.743 3.960 0.003 0.000 0.257 69 G HA3 -0.218 3.743 3.960 0.003 0.000 0.257 69 G C 0.119 175.100 174.900 0.135 0.000 0.983 69 G CA 0.758 45.917 45.100 0.099 0.000 0.676 69 G HN 1.066 nan 8.290 nan 0.000 0.528 70 E N -1.169 119.141 120.200 0.183 0.000 2.277 70 E HA 0.696 5.048 4.350 0.003 0.000 0.274 70 E C 0.650 177.515 176.600 0.442 0.000 1.022 70 E CA -0.883 55.648 56.400 0.218 0.000 0.853 70 E CB 0.546 30.283 29.700 0.061 0.000 1.086 70 E HN 0.269 nan 8.360 nan 0.000 0.397 71 F N 2.370 122.472 119.950 0.253 0.000 2.347 71 F HA 0.285 4.813 4.527 0.002 0.000 0.266 71 F C -0.174 175.826 175.800 0.333 0.000 0.884 71 F CA -0.128 58.033 58.000 0.268 0.000 1.123 71 F CB 0.564 39.624 39.000 0.100 0.000 1.098 71 F HN 0.407 nan 8.300 nan 0.000 0.803 72 D N 1.404 121.714 120.400 -0.151 0.000 2.427 72 D HA 0.192 4.833 4.640 0.003 0.000 0.226 72 D C 0.330 176.579 176.300 -0.085 0.000 1.076 72 D CA -0.017 53.841 54.000 -0.236 0.000 0.849 72 D CB 1.528 42.270 40.800 -0.096 0.000 1.052 72 D HN 0.426 nan 8.370 nan 0.000 0.515 73 Q N 1.877 121.596 119.800 -0.136 0.000 2.488 73 Q HA 0.033 4.374 4.340 0.003 0.000 0.211 73 Q C 1.434 177.364 176.000 -0.116 0.000 0.967 73 Q CA 0.588 56.272 55.803 -0.197 0.000 0.926 73 Q CB 0.480 28.990 28.738 -0.379 0.000 0.992 73 Q HN 0.528 nan 8.270 nan 0.000 0.506 74 G N 0.145 108.899 108.800 -0.077 0.000 3.088 74 G HA2 0.002 3.964 3.960 0.003 0.000 0.217 74 G HA3 0.002 3.964 3.960 0.003 0.000 0.217 74 G C 0.269 175.157 174.900 -0.019 0.000 1.159 74 G CA -0.181 44.893 45.100 -0.043 0.000 0.760 74 G HN 0.136 nan 8.290 nan 0.000 0.550 75 S N 0.152 115.845 115.700 -0.011 0.000 2.554 75 S HA 0.411 4.882 4.470 0.003 0.000 0.278 75 S C 1.475 176.082 174.600 0.011 0.000 1.242 75 S CA 0.258 58.467 58.200 0.015 0.000 1.051 75 S CB 1.431 64.660 63.200 0.049 0.000 0.986 75 S HN 0.289 nan 8.310 nan 0.000 0.502 76 S N 1.985 117.694 115.700 0.015 0.000 2.540 76 S HA 0.075 4.547 4.470 0.003 0.000 0.218 76 S C 1.061 175.672 174.600 0.018 0.000 0.977 76 S CA 0.293 58.500 58.200 0.012 0.000 0.918 76 S CB -0.091 63.114 63.200 0.009 0.000 0.806 76 S HN 0.751 nan 8.310 nan 0.000 0.496 77 S N 0.490 116.206 115.700 0.027 0.000 2.557 77 S HA 0.290 4.761 4.470 0.003 0.000 0.223 77 S C 0.025 174.647 174.600 0.035 0.000 0.969 77 S CA -0.628 57.589 58.200 0.028 0.000 0.927 77 S CB -0.241 62.975 63.200 0.027 0.000 0.806 77 S HN 0.516 nan 8.310 nan 0.000 0.489 78 E N 1.766 121.992 120.200 0.044 0.000 2.313 78 E HA 0.233 4.585 4.350 0.003 0.000 0.276 78 E C -0.683 175.941 176.600 0.040 0.000 1.031 78 E CA -0.272 56.161 56.400 0.055 0.000 0.857 78 E CB 0.723 30.472 29.700 0.082 0.000 1.040 78 E HN 0.248 nan 8.360 nan 0.000 0.408 79 K N 3.898 124.321 120.400 0.038 0.000 2.142 79 K HA 0.182 4.503 4.320 0.003 0.000 0.250 79 K C 0.184 176.808 176.600 0.039 0.000 1.148 79 K CA -0.137 56.169 56.287 0.032 0.000 1.040 79 K CB -0.366 32.150 32.500 0.027 0.000 1.569 79 K HN 0.428 nan 8.250 nan 0.000 0.361 80 I N -1.638 118.954 120.570 0.036 0.000 2.970 80 I HA 0.239 4.411 4.170 0.003 0.000 0.310 80 I C -0.442 175.696 176.117 0.034 0.000 1.010 80 I CA -0.892 60.431 61.300 0.038 0.000 1.228 80 I CB 0.953 38.967 38.000 0.024 0.000 1.433 80 I HN 0.282 nan 8.210 nan 0.000 0.573 81 Q N 2.668 122.492 119.800 0.039 0.000 2.327 81 Q HA 0.413 4.755 4.340 0.003 0.000 0.270 81 Q C -1.364 174.651 176.000 0.026 0.000 1.022 81 Q CA -0.695 55.131 55.803 0.038 0.000 0.773 81 Q CB 2.347 31.119 28.738 0.058 0.000 1.251 81 Q HN 0.500 nan 8.270 nan 0.000 0.457 82 K N 3.430 123.839 120.400 0.015 0.000 2.266 82 K HA 0.377 4.698 4.320 0.003 0.000 0.274 82 K C -0.854 175.750 176.600 0.007 0.000 1.090 82 K CA -0.163 56.127 56.287 0.006 0.000 0.925 82 K CB 0.649 33.149 32.500 0.000 0.000 1.225 82 K HN 0.380 nan 8.250 nan 0.000 0.458 83 L N 3.536 124.764 121.223 0.009 0.000 2.295 83 L HA 0.382 4.723 4.340 0.003 0.000 0.285 83 L C 0.128 176.996 176.870 -0.003 0.000 1.035 83 L CA -0.850 53.992 54.840 0.004 0.000 0.806 83 L CB 1.116 43.183 42.059 0.013 0.000 1.214 83 L HN 0.339 nan 8.230 nan 0.000 0.426 84 K N 3.277 123.671 120.400 -0.010 0.000 2.154 84 K HA 0.512 4.833 4.320 0.003 0.000 0.264 84 K C -0.651 175.934 176.600 -0.024 0.000 1.008 84 K CA -0.382 55.897 56.287 -0.013 0.000 0.937 84 K CB 1.369 33.860 32.500 -0.015 0.000 1.002 84 K HN 0.436 nan 8.250 nan 0.000 0.469 85 I N 2.219 122.777 120.570 -0.020 0.000 2.321 85 I HA 0.093 4.264 4.170 0.003 0.000 0.291 85 I C 0.888 176.980 176.117 -0.043 0.000 0.998 85 I CA -0.149 61.133 61.300 -0.030 0.000 1.227 85 I CB 1.710 39.706 38.000 -0.006 0.000 1.368 85 I HN 0.796 nan 8.210 nan 0.000 0.466 86 A N 6.551 129.330 122.820 -0.067 0.000 1.878 86 A HA 0.160 4.482 4.320 0.003 0.000 0.213 86 A C 0.728 178.270 177.584 -0.071 0.000 1.192 86 A CA 1.019 53.016 52.037 -0.067 0.000 0.619 86 A CB 0.179 19.129 19.000 -0.084 0.000 0.837 86 A HN 0.694 nan 8.150 nan 0.000 0.446 87 K N -1.047 119.308 120.400 -0.075 0.000 2.527 87 K HA 0.579 4.901 4.320 0.003 0.000 0.260 87 K C -1.832 174.705 176.600 -0.104 0.000 0.937 87 K CA -0.618 55.585 56.287 -0.141 0.000 0.826 87 K CB 2.878 35.251 32.500 -0.213 0.000 1.359 87 K HN -0.060 nan 8.250 nan 0.000 0.434 88 V N 2.908 122.709 119.914 -0.188 0.000 2.370 88 V HA 0.396 4.518 4.120 0.003 0.000 0.283 88 V C -1.078 174.917 176.094 -0.164 0.000 1.023 88 V CA -0.585 61.677 62.300 -0.063 0.000 0.857 88 V CB 0.422 32.222 31.823 -0.037 0.000 0.985 88 V HN 0.578 nan 8.190 nan 0.000 0.443 89 F N 4.046 124.055 119.950 0.099 0.000 2.310 89 F HA 0.417 4.945 4.527 0.002 0.000 0.365 89 F C 0.555 176.396 175.800 0.068 0.000 1.080 89 F CA -0.533 57.532 58.000 0.108 0.000 1.187 89 F CB 1.004 40.114 39.000 0.183 0.000 1.465 89 F HN 0.341 nan 8.300 nan 0.000 0.496 90 K N 2.852 123.343 120.400 0.152 0.000 2.312 90 K HA 0.094 4.416 4.320 0.003 0.000 0.287 90 K C 0.377 177.054 176.600 0.127 0.000 1.062 90 K CA -0.552 55.789 56.287 0.090 0.000 0.934 90 K CB 0.448 32.976 32.500 0.047 0.000 1.027 90 K HN 0.395 nan 8.250 nan 0.000 0.478 91 N N 2.480 121.246 118.700 0.110 0.000 2.359 91 N HA -0.111 4.630 4.740 0.003 0.000 0.261 91 N C 0.769 176.370 175.510 0.152 0.000 1.267 91 N CA 0.586 53.711 53.050 0.124 0.000 0.864 91 N CB 0.926 39.477 38.487 0.106 0.000 1.063 91 N HN 0.738 nan 8.380 nan 0.000 0.474 92 S N 3.694 119.470 115.700 0.126 0.000 2.442 92 S HA -0.085 4.387 4.470 0.003 0.000 0.236 92 S C 1.217 175.883 174.600 0.110 0.000 1.007 92 S CA 0.881 59.150 58.200 0.114 0.000 0.965 92 S CB -0.028 63.224 63.200 0.086 0.000 0.773 92 S HN 0.652 nan 8.310 nan 0.000 0.504 93 K N 0.058 120.524 120.400 0.110 0.000 2.459 93 K HA 0.094 4.416 4.320 0.003 0.000 0.193 93 K C -0.004 176.669 176.600 0.121 0.000 1.030 93 K CA -0.178 56.163 56.287 0.090 0.000 1.026 93 K CB -0.135 32.408 32.500 0.071 0.000 0.809 93 K HN 0.540 nan 8.250 nan 0.000 0.504 94 Y N 2.772 123.096 120.300 0.039 0.000 2.721 94 Y HA -0.066 4.485 4.550 0.003 0.000 0.329 94 Y C -0.097 175.825 175.900 0.037 0.000 1.211 94 Y CA -0.413 57.714 58.100 0.044 0.000 1.512 94 Y CB 0.095 38.588 38.460 0.055 0.000 1.249 94 Y HN -0.062 nan 8.280 nan 0.000 0.549 95 N N 3.875 122.257 118.700 -0.530 0.000 2.518 95 N HA 0.069 4.810 4.740 0.003 0.000 0.254 95 N C 0.278 175.328 175.510 -0.767 0.000 0.979 95 N CA 0.274 53.031 53.050 -0.487 0.000 0.930 95 N CB 1.178 39.538 38.487 -0.211 0.000 1.152 95 N HN 0.761 nan 8.380 nan 0.000 0.505 96 S N 3.310 118.532 115.700 -0.796 0.000 2.474 96 S HA -0.060 4.412 4.470 0.003 0.000 0.235 96 S C 1.815 176.291 174.600 -0.206 0.000 0.997 96 S CA 0.443 58.342 58.200 -0.502 0.000 0.949 96 S CB -0.151 62.934 63.200 -0.192 0.000 0.766 96 S HN 0.572 nan 8.310 nan 0.000 0.517 97 L N 1.626 122.743 121.223 -0.177 0.000 2.095 97 L HA 0.003 4.344 4.340 0.003 0.000 0.204 97 L C 2.906 179.726 176.870 -0.083 0.000 1.080 97 L CA 1.561 56.342 54.840 -0.098 0.000 0.759 97 L CB -1.011 41.002 42.059 -0.077 0.000 0.914 97 L HN 0.577 nan 8.230 nan 0.000 0.439 98 T N -3.883 110.610 114.554 -0.101 0.000 3.040 98 T HA 0.240 4.591 4.350 0.003 0.000 0.250 98 T C 1.065 175.735 174.700 -0.049 0.000 1.058 98 T CA -0.254 61.808 62.100 -0.064 0.000 0.988 98 T CB 0.117 68.953 68.868 -0.052 0.000 0.993 98 T HN 0.240 nan 8.240 nan 0.000 0.519 99 I N 0.717 121.241 120.570 -0.077 0.000 5.908 99 I HA -0.240 3.932 4.170 0.003 0.000 0.126 99 I C 0.216 176.388 176.117 0.093 0.000 1.818 99 I CA 0.143 61.462 61.300 0.032 0.000 2.044 99 I CB -2.396 35.633 38.000 0.049 0.000 3.408 99 I HN 0.517 nan 8.210 nan 0.000 0.171 100 N N 2.368 121.079 118.700 0.018 0.000 2.524 100 N HA 0.187 4.928 4.740 0.003 0.000 0.283 100 N C 0.413 176.014 175.510 0.151 0.000 1.142 100 N CA -0.249 52.839 53.050 0.063 0.000 0.984 100 N CB 0.502 38.998 38.487 0.015 0.000 1.155 100 N HN 0.274 nan 8.380 nan 0.000 0.467 101 N N 1.782 120.574 118.700 0.154 0.000 2.756 101 N HA -0.193 4.549 4.740 0.003 0.000 0.248 101 N C -1.285 174.398 175.510 0.289 0.000 1.062 101 N CA 0.593 53.749 53.050 0.178 0.000 0.696 101 N CB -1.061 37.518 38.487 0.154 0.000 0.946 101 N HN 0.659 nan 8.380 nan 0.000 0.548 102 D N 1.271 121.825 120.400 0.256 0.000 2.551 102 D HA 0.394 5.036 4.640 0.003 0.000 0.223 102 D C 0.018 176.324 176.300 0.011 0.000 1.144 102 D CA 0.084 54.192 54.000 0.181 0.000 1.025 102 D CB -0.231 40.727 40.800 0.263 0.000 1.085 102 D HN 0.509 nan 8.370 nan 0.000 0.506 103 I N 0.876 121.418 120.570 -0.046 0.000 2.692 103 I HA 0.365 4.537 4.170 0.003 0.000 0.293 103 I C -1.278 174.809 176.117 -0.049 0.000 1.200 103 I CA -0.299 60.977 61.300 -0.040 0.000 1.036 103 I CB 2.186 40.188 38.000 0.004 0.000 1.258 103 I HN -0.065 nan 8.210 nan 0.000 0.421 104 T N 7.105 121.644 114.554 -0.025 0.000 2.912 104 T HA 0.559 4.910 4.350 0.003 0.000 0.299 104 T C -0.981 173.780 174.700 0.102 0.000 1.052 104 T CA -0.448 61.672 62.100 0.034 0.000 0.996 104 T CB 1.774 70.638 68.868 -0.007 0.000 1.070 104 T HN 0.344 nan 8.240 nan 0.000 0.465 105 L N 3.232 124.579 121.223 0.208 0.000 2.329 105 L HA 0.648 4.989 4.340 0.003 0.000 0.279 105 L C -0.913 176.210 176.870 0.422 0.000 1.014 105 L CA -0.931 54.092 54.840 0.306 0.000 0.814 105 L CB 1.374 43.605 42.059 0.287 0.000 1.257 105 L HN 0.382 nan 8.230 nan 0.000 0.424 106 L N 3.670 125.107 121.223 0.357 0.000 2.325 106 L HA 0.476 4.818 4.340 0.003 0.000 0.281 106 L C -0.312 176.597 176.870 0.064 0.000 1.004 106 L CA -0.560 54.412 54.840 0.221 0.000 0.823 106 L CB 1.782 43.908 42.059 0.112 0.000 1.236 106 L HN 0.490 nan 8.230 nan 0.000 0.415 107 K N 4.372 124.685 120.400 -0.145 0.000 2.248 107 K HA 0.517 4.838 4.320 0.003 0.000 0.281 107 K C -0.741 175.647 176.600 -0.353 0.000 1.054 107 K CA -0.546 55.314 56.287 -0.712 0.000 0.903 107 K CB 0.837 32.814 32.500 -0.872 0.000 1.077 107 K HN 0.532 nan 8.250 nan 0.000 0.474 108 L N 3.143 124.159 121.223 -0.345 0.000 2.397 108 L HA 0.072 4.414 4.340 0.003 0.000 0.271 108 L C 1.562 178.335 176.870 -0.163 0.000 1.148 108 L CA -0.239 54.493 54.840 -0.180 0.000 0.825 108 L CB 1.446 43.432 42.059 -0.121 0.000 1.117 108 L HN 0.799 nan 8.230 nan 0.000 0.456 109 S N 0.790 116.430 115.700 -0.100 0.000 2.371 109 S HA -0.046 4.425 4.470 0.003 0.000 0.224 109 S C 0.778 175.338 174.600 -0.066 0.000 1.029 109 S CA 1.054 59.208 58.200 -0.077 0.000 0.978 109 S CB 0.047 63.217 63.200 -0.051 0.000 0.833 109 S HN 0.824 nan 8.310 nan 0.000 0.466 110 T N 0.842 115.363 114.554 -0.055 0.000 2.792 110 T HA 0.807 5.159 4.350 0.003 0.000 0.280 110 T C -0.363 174.309 174.700 -0.048 0.000 0.990 110 T CA -0.556 61.518 62.100 -0.043 0.000 0.960 110 T CB 1.569 70.422 68.868 -0.025 0.000 0.939 110 T HN 0.343 nan 8.240 nan 0.000 0.439 111 A N 2.744 125.531 122.820 -0.056 0.000 2.462 111 A HA 0.650 4.972 4.320 0.003 0.000 0.243 111 A C 0.918 178.480 177.584 -0.038 0.000 1.076 111 A CA -0.407 51.590 52.037 -0.066 0.000 0.773 111 A CB -0.470 18.478 19.000 -0.088 0.000 1.010 111 A HN 1.397 nan 8.150 nan 0.000 0.493 112 A N 2.101 124.911 122.820 -0.017 0.000 2.386 112 A HA 0.518 4.839 4.320 0.003 0.000 0.248 112 A C 0.611 178.208 177.584 0.022 0.000 1.082 112 A CA -0.024 52.050 52.037 0.061 0.000 0.789 112 A CB 0.093 19.212 19.000 0.199 0.000 1.025 112 A HN 0.890 nan 8.150 nan 0.000 0.490 113 S N 1.480 117.242 115.700 0.103 0.000 2.420 113 S HA 0.490 4.962 4.470 0.003 0.000 0.313 113 S C -0.548 174.220 174.600 0.280 0.000 1.079 113 S CA -0.324 57.936 58.200 0.101 0.000 1.104 113 S CB -0.237 63.007 63.200 0.073 0.000 0.969 113 S HN 0.406 nan 8.310 nan 0.000 0.471 114 F N 3.208 123.184 119.950 0.043 0.000 2.518 114 F HA 0.391 4.919 4.527 0.002 0.000 0.359 114 F C 1.408 177.230 175.800 0.036 0.000 1.118 114 F CA -0.651 57.378 58.000 0.049 0.000 1.287 114 F CB 0.419 39.454 39.000 0.059 0.000 1.132 114 F HN 0.628 nan 8.300 nan 0.000 0.587 115 S N 1.710 117.517 115.700 0.179 0.000 2.873 115 S HA 0.223 4.695 4.470 0.003 0.000 0.303 115 S C 0.527 175.138 174.600 0.019 0.000 1.222 115 S CA -0.662 57.590 58.200 0.087 0.000 0.923 115 S CB 1.496 64.738 63.200 0.070 0.000 1.286 115 S HN 0.544 nan 8.310 nan 0.000 0.571 116 Q N 0.342 120.141 119.800 -0.001 0.000 2.226 116 Q HA -0.069 4.272 4.340 0.003 0.000 0.204 116 Q C 1.438 177.395 176.000 -0.073 0.000 0.975 116 Q CA 2.023 57.803 55.803 -0.038 0.000 0.866 116 Q CB -0.380 28.335 28.738 -0.039 0.000 0.915 116 Q HN 0.908 nan 8.270 nan 0.000 0.440 117 T N -3.650 110.871 114.554 -0.056 0.000 3.054 117 T HA 0.320 4.672 4.350 0.003 0.000 0.255 117 T C -0.034 174.625 174.700 -0.070 0.000 1.035 117 T CA -0.374 61.681 62.100 -0.074 0.000 0.941 117 T CB 0.835 69.678 68.868 -0.041 0.000 1.026 117 T HN -0.046 nan 8.240 nan 0.000 0.533 118 V N 2.473 122.347 119.914 -0.067 0.000 2.524 118 V HA 0.747 4.868 4.120 0.003 0.000 0.297 118 V C -0.527 175.350 176.094 -0.361 0.000 1.035 118 V CA -0.473 61.776 62.300 -0.085 0.000 0.867 118 V CB 1.429 33.298 31.823 0.077 0.000 1.004 118 V HN 0.703 nan 8.190 nan 0.000 0.426 119 S N 3.276 118.639 115.700 -0.561 0.000 2.703 119 S HA 0.938 5.409 4.470 0.003 0.000 0.273 119 S C -0.584 173.685 174.600 -0.552 0.000 1.178 119 S CA -0.351 57.174 58.200 -1.125 0.000 0.838 119 S CB 1.829 64.731 63.200 -0.497 0.000 1.178 119 S HN 1.362 nan 8.310 nan 0.000 0.494 120 A N 0.247 122.861 122.820 -0.343 0.000 2.303 120 A HA 0.822 5.143 4.320 0.003 0.000 0.317 120 A C -0.141 177.482 177.584 0.065 0.000 1.149 120 A CA -0.775 51.304 52.037 0.069 0.000 0.822 120 A CB 1.113 20.239 19.000 0.210 0.000 1.131 120 A HN 1.387 nan 8.150 nan 0.000 0.493 121 V N 1.472 121.291 119.914 -0.159 0.000 2.743 121 V HA 0.382 4.504 4.120 0.003 0.000 0.301 121 V C 0.211 176.097 176.094 -0.346 0.000 1.057 121 V CA -0.608 61.268 62.300 -0.706 0.000 1.006 121 V CB 0.983 32.036 31.823 -1.283 0.000 1.024 121 V HN 1.030 nan 8.190 nan 0.000 0.473 122 C N 5.907 125.012 119.300 -0.326 0.000 2.534 122 C HA 0.472 4.934 4.460 0.003 0.000 0.385 122 C C 0.268 175.165 174.990 -0.155 0.000 1.264 122 C CA -0.766 58.154 59.018 -0.164 0.000 2.342 122 C CB -0.078 27.598 27.740 -0.106 0.000 2.564 122 C HN 0.747 nan 8.230 nan 0.000 0.603 123 L N 4.114 125.282 121.223 -0.092 0.000 2.334 123 L HA 0.495 4.836 4.340 0.003 0.000 0.275 123 L C -1.545 175.310 176.870 -0.026 0.000 1.036 123 L CA -1.068 53.727 54.840 -0.075 0.000 0.807 123 L CB 0.972 42.991 42.059 -0.067 0.000 1.231 123 L HN 0.586 nan 8.230 nan 0.000 0.438 124 P HA 0.299 nan 4.420 nan 0.000 0.280 124 P C -0.906 176.427 177.300 0.055 0.000 1.272 124 P CA -0.540 62.615 63.100 0.092 0.000 0.819 124 P CB 1.385 33.210 31.700 0.209 0.000 1.122 125 S N -0.269 115.465 115.700 0.056 0.000 2.601 125 S HA 0.328 4.800 4.470 0.003 0.000 0.271 125 S C 1.538 176.160 174.600 0.036 0.000 1.305 125 S CA -0.031 58.182 58.200 0.022 0.000 1.022 125 S CB 1.027 64.229 63.200 0.003 0.000 0.940 125 S HN 0.602 nan 8.310 nan 0.000 0.525 126 A N 1.979 124.809 122.820 0.017 0.000 2.024 126 A HA -0.098 4.223 4.320 0.003 0.000 0.220 126 A C 2.010 179.608 177.584 0.023 0.000 1.164 126 A CA 1.843 53.893 52.037 0.022 0.000 0.643 126 A CB -0.742 18.262 19.000 0.006 0.000 0.806 126 A HN 0.827 nan 8.150 nan 0.000 0.451 127 S N -0.471 115.232 115.700 0.005 0.000 2.593 127 S HA 0.083 4.555 4.470 0.003 0.000 0.217 127 S C -0.113 174.464 174.600 -0.039 0.000 0.966 127 S CA -0.304 57.889 58.200 -0.012 0.000 0.914 127 S CB -0.243 62.944 63.200 -0.022 0.000 0.776 127 S HN 0.395 nan 8.310 nan 0.000 0.523 128 D N 3.058 123.437 120.400 -0.033 0.000 2.455 128 D HA 0.297 4.939 4.640 0.003 0.000 0.241 128 D C -0.585 175.574 176.300 -0.235 0.000 1.138 128 D CA 0.482 54.387 54.000 -0.159 0.000 0.877 128 D CB 0.818 41.556 40.800 -0.104 0.000 1.187 128 D HN 0.332 nan 8.370 nan 0.000 0.451 129 D N 1.008 121.156 120.400 -0.418 0.000 2.217 129 D HA 0.301 4.942 4.640 0.003 0.000 0.243 129 D C -1.300 174.644 176.300 -0.594 0.000 1.054 129 D CA -0.515 53.292 54.000 -0.321 0.000 0.838 129 D CB 0.385 41.078 40.800 -0.177 0.000 1.162 129 D HN 0.073 nan 8.370 nan 0.000 0.472 130 F N 2.651 122.595 119.950 -0.010 0.000 2.434 130 F HA 0.513 5.041 4.527 0.002 0.000 0.367 130 F C 0.601 176.397 175.800 -0.007 0.000 1.093 130 F CA -1.028 56.966 58.000 -0.009 0.000 1.085 130 F CB 1.324 40.317 39.000 -0.012 0.000 1.322 130 F HN 0.377 nan 8.300 nan 0.000 0.452 131 A N 2.132 125.002 122.820 0.084 0.000 2.462 131 A HA 0.605 4.927 4.320 0.003 0.000 0.243 131 A C 0.539 178.162 177.584 0.065 0.000 1.076 131 A CA -0.123 51.947 52.037 0.055 0.000 0.773 131 A CB 0.034 19.045 19.000 0.019 0.000 1.010 131 A HN 0.885 nan 8.150 nan 0.000 0.493 132 A N 1.157 124.005 122.820 0.046 0.000 2.531 132 A HA 0.485 4.807 4.320 0.003 0.000 0.236 132 A C 1.642 179.245 177.584 0.032 0.000 1.062 132 A CA 0.880 52.939 52.037 0.037 0.000 0.760 132 A CB -0.540 18.476 19.000 0.026 0.000 0.995 132 A HN 2.751 nan 8.150 nan 0.000 0.501 133 G N 1.324 110.142 108.800 0.030 0.000 2.254 133 G HA2 -0.207 3.754 3.960 0.003 0.000 0.225 133 G HA3 -0.207 3.754 3.960 0.003 0.000 0.225 133 G C 0.550 175.469 174.900 0.032 0.000 1.003 133 G CA 0.350 45.465 45.100 0.026 0.000 0.622 133 G HN 1.246 nan 8.290 nan 0.000 0.507 134 T N 2.645 117.226 114.554 0.046 0.000 2.928 134 T HA 0.453 4.804 4.350 0.003 0.000 0.305 134 T C 0.449 175.177 174.700 0.048 0.000 1.035 134 T CA 1.070 63.205 62.100 0.058 0.000 1.145 134 T CB 1.112 70.038 68.868 0.097 0.000 0.963 134 T HN 0.258 nan 8.240 nan 0.000 0.545 135 T N 3.975 118.556 114.554 0.045 0.000 2.743 135 T HA 0.416 4.767 4.350 0.003 0.000 0.293 135 T C 0.221 174.945 174.700 0.040 0.000 0.945 135 T CA -0.568 61.554 62.100 0.036 0.000 1.030 135 T CB -0.020 68.869 68.868 0.035 0.000 0.912 135 T HN 0.695 nan 8.240 nan 0.000 0.483 136 C N 2.705 122.016 119.300 0.019 0.000 3.017 136 C HA 0.875 5.336 4.460 0.003 0.000 0.380 136 C C -0.089 174.890 174.990 -0.017 0.000 1.583 136 C CA -0.666 58.355 59.018 0.005 0.000 1.616 136 C CB 1.566 29.287 27.740 -0.031 0.000 2.145 136 C HN 0.596 nan 8.230 nan 0.000 0.466 137 V N 0.386 120.264 119.914 -0.059 0.000 2.789 137 V HA 0.709 4.831 4.120 0.003 0.000 0.311 137 V C -0.277 175.681 176.094 -0.228 0.000 1.073 137 V CA -0.132 62.087 62.300 -0.135 0.000 0.921 137 V CB 1.906 33.630 31.823 -0.165 0.000 1.009 137 V HN 0.960 nan 8.190 nan 0.000 0.426 138 T N 2.517 116.927 114.554 -0.240 0.000 2.893 138 T HA 0.801 5.153 4.350 0.003 0.000 0.291 138 T C -0.435 174.065 174.700 -0.332 0.000 1.028 138 T CA -0.040 61.914 62.100 -0.243 0.000 0.995 138 T CB 1.597 70.380 68.868 -0.143 0.000 1.051 138 T HN 1.052 nan 8.240 nan 0.000 0.470 139 T N 0.370 114.708 114.554 -0.360 0.000 2.901 139 T HA 0.949 5.300 4.350 0.003 0.000 0.293 139 T C 0.067 174.591 174.700 -0.292 0.000 1.084 139 T CA -0.331 61.516 62.100 -0.421 0.000 1.008 139 T CB 1.642 70.097 68.868 -0.687 0.000 1.170 139 T HN 1.255 nan 8.240 nan 0.000 0.509 140 G N -0.762 107.816 108.800 -0.369 0.000 2.337 140 G HA2 0.320 4.282 3.960 0.003 0.000 0.298 140 G HA3 0.320 4.282 3.960 0.003 0.000 0.298 140 G C -1.436 173.248 174.900 -0.360 0.000 1.335 140 G CA -0.858 44.075 45.100 -0.279 0.000 0.875 140 G HN 0.703 nan 8.290 nan 0.000 0.579 141 W N 1.332 122.519 121.300 -0.188 0.000 3.015 141 W HA 0.426 5.087 4.660 0.002 0.000 0.429 141 W C 1.032 177.419 176.519 -0.220 0.000 0.976 141 W CA -0.157 56.992 57.345 -0.327 0.000 2.086 141 W CB 0.964 29.985 29.460 -0.732 0.000 1.125 141 W HN 0.833 nan 8.180 nan 0.000 0.721 142 G N 0.723 109.582 108.800 0.098 0.000 2.651 142 G HA2 0.351 4.312 3.960 0.003 0.000 0.260 142 G HA3 0.351 4.312 3.960 0.003 0.000 0.260 142 G C 0.022 174.969 174.900 0.078 0.000 1.216 142 G CA -0.719 44.451 45.100 0.116 0.000 0.913 142 G HN -0.006 nan 8.290 nan 0.000 0.535 143 L N 0.013 121.296 121.223 0.101 0.000 2.559 143 L HA 0.018 4.359 4.340 0.003 0.000 0.282 143 L C 2.048 178.960 176.870 0.071 0.000 1.232 143 L CA 0.503 55.401 54.840 0.097 0.000 0.885 143 L CB 0.564 42.711 42.059 0.148 0.000 1.131 143 L HN 0.821 nan 8.230 nan 0.000 0.498 144 T N -0.449 114.137 114.554 0.054 0.000 3.037 144 T HA 0.177 4.529 4.350 0.003 0.000 0.251 144 T C 0.763 175.494 174.700 0.052 0.000 1.079 144 T CA -0.034 62.089 62.100 0.037 0.000 1.067 144 T CB 0.282 69.161 68.868 0.019 0.000 0.948 144 T HN 0.567 nan 8.240 nan 0.000 0.496 145 R N -0.360 120.182 120.500 0.070 0.000 2.626 145 R HA 0.562 4.904 4.340 0.003 0.000 0.274 145 R C -1.966 174.407 176.300 0.121 0.000 1.031 145 R CA -0.835 55.312 56.100 0.079 0.000 0.898 145 R CB 1.886 32.210 30.300 0.041 0.000 1.222 145 R HN 0.244 nan 8.270 nan 0.000 0.455 146 Y N 0.000 120.314 120.300 0.023 0.000 2.660 146 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 146 Y CA 0.000 58.116 58.100 0.027 0.000 1.940 146 Y CB 0.000 38.475 38.460 0.026 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758