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 1fa5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRLLHTMLRV GDLQRSIDFY TKVLGMKLLR TSENPEYKYS LAFVGYGPET DATA SEQUENCE EEAVIELTYN WGVDKYELGT AYGHIALSVD NAAEACEKIR QNGGNVTREA DATA SEQUENCE GPVKGGTTVI AFVEDPDGYK IELIEEXXXX XXXGN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 R N 0.385 120.876 120.500 -0.015 0.000 2.734 2 R HA 0.740 5.080 4.340 -0.000 0.000 0.271 2 R C -2.151 174.136 176.300 -0.023 0.000 1.021 2 R CA -1.020 55.073 56.100 -0.012 0.000 0.893 2 R CB 1.279 31.577 30.300 -0.005 0.000 1.244 2 R HN 0.522 nan 8.270 nan 0.000 0.464 3 L N 2.501 123.713 121.223 -0.017 0.000 2.369 3 L HA 0.192 4.532 4.340 -0.000 0.000 0.279 3 L C 1.158 178.013 176.870 -0.025 0.000 1.108 3 L CA 0.066 54.889 54.840 -0.029 0.000 0.852 3 L CB 0.895 42.949 42.059 -0.009 0.000 1.169 3 L HN 0.643 nan 8.230 nan 0.000 0.452 4 L N 4.018 125.198 121.223 -0.071 0.000 2.084 4 L HA 0.127 4.467 4.340 -0.000 0.000 0.202 4 L C 0.600 177.506 176.870 0.059 0.000 1.074 4 L CA 0.409 55.230 54.840 -0.032 0.000 0.757 4 L CB -0.200 41.812 42.059 -0.079 0.000 0.918 4 L HN 0.719 nan 8.230 nan 0.000 0.444 5 H N -3.242 115.850 119.070 0.037 0.000 2.950 5 H HA 0.330 4.886 4.556 -0.000 0.000 0.307 5 H C -1.484 173.843 175.328 -0.002 0.000 1.403 5 H CA -0.858 55.212 56.048 0.037 0.000 1.145 5 H CB 1.395 31.219 29.762 0.104 0.000 1.844 5 H HN -0.280 nan 8.280 nan 0.000 0.515 6 T N 2.747 117.401 114.554 0.165 0.000 2.812 6 T HA 0.264 4.614 4.350 -0.000 0.000 0.282 6 T C -0.000 174.700 174.700 0.001 0.000 0.990 6 T CA -0.734 61.396 62.100 0.049 0.000 0.960 6 T CB 1.101 69.973 68.868 0.007 0.000 0.948 6 T HN 0.434 nan 8.240 nan 0.000 0.438 7 M N 5.048 124.631 119.600 -0.028 0.000 2.209 7 M HA 0.547 5.027 4.480 -0.000 0.000 0.355 7 M C -1.791 174.329 176.300 -0.301 0.000 1.171 7 M CA -0.812 54.391 55.300 -0.162 0.000 1.069 7 M CB 0.226 32.758 32.600 -0.113 0.000 1.622 7 M HN 0.588 nan 8.290 nan 0.000 0.459 8 L N 5.079 126.073 121.223 -0.382 0.000 2.410 8 L HA 0.561 4.900 4.340 -0.000 0.000 0.270 8 L C -0.284 176.405 176.870 -0.302 0.000 0.983 8 L CA -0.834 53.724 54.840 -0.471 0.000 0.822 8 L CB 2.303 43.832 42.059 -0.883 0.000 1.285 8 L HN 0.677 nan 8.230 nan 0.000 0.409 9 R N 1.916 122.255 120.500 -0.269 0.000 2.390 9 R HA 0.572 4.912 4.340 -0.000 0.000 0.291 9 R C -0.535 175.715 176.300 -0.083 0.000 1.070 9 R CA -0.530 55.363 56.100 -0.346 0.000 1.014 9 R CB 1.544 31.290 30.300 -0.925 0.000 1.007 9 R HN 0.492 nan 8.270 nan 0.000 0.466 10 V N -0.895 119.100 119.914 0.135 0.000 2.960 10 V HA 0.617 4.736 4.120 -0.000 0.000 0.315 10 V C 0.810 177.183 176.094 0.466 0.000 1.087 10 V CA -0.645 61.839 62.300 0.307 0.000 0.982 10 V CB 1.823 33.789 31.823 0.240 0.000 1.039 10 V HN 0.832 nan 8.190 nan 0.000 0.437 11 G N 0.457 109.482 108.800 0.376 0.000 2.623 11 G HA2 0.126 4.086 3.960 -0.000 0.000 0.214 11 G HA3 0.126 4.086 3.960 -0.000 0.000 0.214 11 G C 0.169 175.253 174.900 0.306 0.000 1.138 11 G CA 0.975 46.284 45.100 0.348 0.000 0.794 11 G HN 0.881 nan 8.290 nan 0.000 0.535 12 D N -0.564 119.937 120.400 0.168 0.000 2.470 12 D HA 0.140 4.780 4.640 -0.000 0.000 0.233 12 D C 1.003 177.267 176.300 -0.059 0.000 1.372 12 D CA -0.730 53.242 54.000 -0.046 0.000 0.994 12 D CB 1.194 41.984 40.800 -0.017 0.000 1.377 12 D HN -0.141 nan 8.370 nan 0.000 0.586 13 L N 3.864 124.956 121.223 -0.219 0.000 1.963 13 L HA -0.188 4.152 4.340 -0.000 0.000 0.220 13 L C 2.190 179.048 176.870 -0.020 0.000 1.076 13 L CA 2.259 57.054 54.840 -0.075 0.000 0.772 13 L CB -0.744 41.254 42.059 -0.102 0.000 0.892 13 L HN 0.556 nan 8.230 nan 0.000 0.435 14 Q N -0.606 119.158 119.800 -0.061 0.000 2.170 14 Q HA -0.239 4.101 4.340 -0.000 0.000 0.203 14 Q C 2.427 178.447 176.000 0.034 0.000 0.976 14 Q CA 1.901 57.699 55.803 -0.009 0.000 0.858 14 Q CB -0.291 28.431 28.738 -0.028 0.000 0.907 14 Q HN 0.474 nan 8.270 nan 0.000 0.433 15 R N -0.933 119.584 120.500 0.027 0.000 2.081 15 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 15 R C 2.055 178.432 176.300 0.129 0.000 1.131 15 R CA 1.782 57.919 56.100 0.061 0.000 0.960 15 R CB -0.228 30.095 30.300 0.038 0.000 0.856 15 R HN 0.236 nan 8.270 nan 0.000 0.436 16 S N 0.606 116.397 115.700 0.153 0.000 2.371 16 S HA -0.049 4.421 4.470 -0.000 0.000 0.224 16 S C 1.913 176.722 174.600 0.347 0.000 1.029 16 S CA 1.151 59.522 58.200 0.286 0.000 0.978 16 S CB -0.152 63.214 63.200 0.276 0.000 0.833 16 S HN 0.286 nan 8.310 nan 0.000 0.466 17 I N 2.109 122.797 120.570 0.198 0.000 2.208 17 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 17 I C 2.024 178.239 176.117 0.164 0.000 1.097 17 I CA 1.220 62.619 61.300 0.165 0.000 1.363 17 I CB -0.487 37.564 38.000 0.085 0.000 1.051 17 I HN 0.175 nan 8.210 nan 0.000 0.413 18 D N 0.550 121.032 120.400 0.137 0.000 2.123 18 D HA -0.225 4.415 4.640 -0.000 0.000 0.196 18 D C 1.926 178.290 176.300 0.107 0.000 0.992 18 D CA 1.359 55.421 54.000 0.103 0.000 0.833 18 D CB -0.423 40.429 40.800 0.087 0.000 0.954 18 D HN 0.262 nan 8.370 nan 0.000 0.455 19 F N 0.512 120.458 119.950 -0.006 0.000 2.051 19 F HA -0.255 4.271 4.527 -0.000 0.000 0.296 19 F C 2.202 177.885 175.800 -0.197 0.000 1.122 19 F CA 1.457 59.383 58.000 -0.123 0.000 1.201 19 F CB -0.592 38.285 39.000 -0.205 0.000 0.978 19 F HN -0.058 nan 8.300 nan 0.000 0.472 20 Y N 0.421 120.783 120.300 0.102 0.000 2.224 20 Y HA -0.241 4.309 4.550 -0.000 0.000 0.289 20 Y C 2.825 178.645 175.900 -0.133 0.000 1.146 20 Y CA 2.004 60.079 58.100 -0.042 0.000 1.182 20 Y CB -1.095 37.379 38.460 0.023 0.000 0.983 20 Y HN 0.247 nan 8.280 nan 0.000 0.524 21 T N -2.344 112.232 114.554 0.037 0.000 2.837 21 T HA -0.049 4.301 4.350 -0.000 0.000 0.248 21 T C 1.726 176.398 174.700 -0.046 0.000 1.033 21 T CA 0.946 63.040 62.100 -0.009 0.000 1.150 21 T CB -0.321 68.558 68.868 0.018 0.000 0.865 21 T HN 0.137 nan 8.240 nan 0.000 0.425 22 K N 0.802 121.171 120.400 -0.050 0.000 2.097 22 K HA 0.049 4.369 4.320 -0.000 0.000 0.205 22 K C 2.381 178.911 176.600 -0.117 0.000 1.050 22 K CA 1.190 57.441 56.287 -0.060 0.000 0.938 22 K CB -0.325 32.157 32.500 -0.031 0.000 0.718 22 K HN 0.226 nan 8.250 nan 0.000 0.442 23 V N 1.153 120.922 119.914 -0.242 0.000 2.426 23 V HA -0.090 4.030 4.120 -0.000 0.000 0.242 23 V C 1.960 177.852 176.094 -0.336 0.000 1.036 23 V CA 1.183 63.268 62.300 -0.358 0.000 1.044 23 V CB -0.239 31.191 31.823 -0.656 0.000 0.688 23 V HN 0.210 nan 8.190 nan 0.000 0.462 24 L N 0.502 121.496 121.223 -0.381 0.000 2.509 24 L HA 0.325 4.665 4.340 -0.000 0.000 0.222 24 L C 1.761 178.667 176.870 0.059 0.000 1.123 24 L CA 0.907 55.648 54.840 -0.166 0.000 0.856 24 L CB -0.365 41.599 42.059 -0.158 0.000 0.985 24 L HN 0.591 nan 8.230 nan 0.000 0.456 25 G N 0.046 108.855 108.800 0.014 0.000 2.143 25 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.249 25 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.249 25 G C 0.330 175.296 174.900 0.111 0.000 0.981 25 G CA 0.120 45.285 45.100 0.109 0.000 0.665 25 G HN 0.209 nan 8.290 nan 0.000 0.528 26 M N -0.520 119.014 119.600 -0.110 0.000 2.055 26 M HA 0.490 4.970 4.480 -0.000 0.000 0.279 26 M C 0.588 176.829 176.300 -0.097 0.000 1.236 26 M CA 0.033 55.144 55.300 -0.315 0.000 1.074 26 M CB 0.540 32.887 32.600 -0.422 0.000 1.394 26 M HN -0.102 nan 8.290 nan 0.000 0.492 27 K N 1.515 121.865 120.400 -0.084 0.000 2.259 27 K HA 0.453 4.773 4.320 -0.000 0.000 0.249 27 K C -1.346 175.248 176.600 -0.010 0.000 0.942 27 K CA -0.921 55.355 56.287 -0.018 0.000 0.816 27 K CB 1.851 34.355 32.500 0.006 0.000 1.155 27 K HN 0.461 nan 8.250 nan 0.000 0.428 28 L N 4.051 125.283 121.223 0.014 0.000 2.407 28 L HA 0.123 4.463 4.340 -0.000 0.000 0.282 28 L C 0.687 177.582 176.870 0.041 0.000 1.110 28 L CA 0.448 55.308 54.840 0.032 0.000 0.863 28 L CB -0.216 41.865 42.059 0.038 0.000 1.207 28 L HN 0.658 nan 8.230 nan 0.000 0.454 29 L N 4.912 126.170 121.223 0.058 0.000 2.162 29 L HA 0.168 4.508 4.340 -0.000 0.000 0.205 29 L C 0.892 177.790 176.870 0.048 0.000 1.086 29 L CA 0.516 55.385 54.840 0.047 0.000 0.778 29 L CB -0.394 41.691 42.059 0.044 0.000 0.928 29 L HN 0.784 nan 8.230 nan 0.000 0.446 30 R N -1.050 119.516 120.500 0.110 0.000 2.753 30 R HA 0.468 4.808 4.340 -0.000 0.000 0.272 30 R C -1.206 175.224 176.300 0.217 0.000 1.034 30 R CA -0.500 55.666 56.100 0.111 0.000 0.869 30 R CB 1.022 31.332 30.300 0.017 0.000 1.264 30 R HN -0.105 nan 8.270 nan 0.000 0.481 31 T N -1.329 113.325 114.554 0.167 0.000 2.883 31 T HA 0.826 5.176 4.350 -0.000 0.000 0.296 31 T C -0.648 174.154 174.700 0.170 0.000 1.117 31 T CA -0.203 62.006 62.100 0.182 0.000 1.006 31 T CB 1.822 70.763 68.868 0.121 0.000 1.191 31 T HN 1.216 nan 8.240 nan 0.000 0.508 32 S N -0.018 115.790 115.700 0.180 0.000 2.567 32 S HA 0.742 5.212 4.470 -0.000 0.000 0.270 32 S C -1.817 172.872 174.600 0.149 0.000 1.152 32 S CA -0.999 57.293 58.200 0.153 0.000 0.835 32 S CB 1.755 65.056 63.200 0.169 0.000 1.115 32 S HN 1.299 nan 8.310 nan 0.000 0.459 33 E N 0.790 121.056 120.200 0.109 0.000 2.314 33 E HA 0.658 5.008 4.350 -0.000 0.000 0.272 33 E C -1.457 175.126 176.600 -0.028 0.000 0.884 33 E CA -0.785 55.692 56.400 0.129 0.000 0.753 33 E CB 1.427 31.304 29.700 0.295 0.000 1.213 33 E HN 0.497 nan 8.360 nan 0.000 0.432 34 N N 3.137 121.666 118.700 -0.283 0.000 2.576 34 N HA 0.274 5.014 4.740 -0.000 0.000 0.269 34 N C -2.151 173.074 175.510 -0.475 0.000 1.058 34 N CA -2.257 50.539 53.050 -0.423 0.000 0.860 34 N CB 1.663 39.661 38.487 -0.814 0.000 1.249 34 N HN 0.313 nan 8.380 nan 0.000 0.525 35 P HA -0.091 nan 4.420 nan 0.000 0.221 35 P C 0.952 178.131 177.300 -0.201 0.000 1.150 35 P CA 0.965 64.046 63.100 -0.031 0.000 0.800 35 P CB 0.693 32.470 31.700 0.128 0.000 0.787 36 E N -0.332 119.702 120.200 -0.278 0.000 2.046 36 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 36 E C 1.163 177.435 176.600 -0.547 0.000 0.982 36 E CA 0.966 57.103 56.400 -0.438 0.000 0.800 36 E CB -0.397 28.931 29.700 -0.619 0.000 0.756 36 E HN 0.256 nan 8.360 nan 0.000 0.449 37 Y N 0.399 120.582 120.300 -0.195 0.000 2.466 37 Y HA 0.247 4.797 4.550 -0.000 0.000 0.272 37 Y C -0.083 175.663 175.900 -0.256 0.000 1.169 37 Y CA 0.008 58.040 58.100 -0.112 0.000 1.285 37 Y CB 0.360 38.898 38.460 0.130 0.000 1.078 37 Y HN -0.128 nan 8.280 nan 0.000 0.523 38 K N 0.595 120.643 120.400 -0.587 0.000 3.393 38 K HA -0.249 4.071 4.320 -0.000 0.000 0.272 38 K C -1.333 174.403 176.600 -1.440 0.000 1.004 38 K CA 0.658 56.193 56.287 -1.253 0.000 0.764 38 K CB -2.458 29.737 32.500 -0.510 0.000 1.373 38 K HN 0.628 nan 8.250 nan 0.000 0.458 39 Y N -3.576 115.893 120.300 -1.385 0.000 2.625 39 Y HA 0.724 5.274 4.550 -0.000 0.000 0.338 39 Y C -0.596 175.206 175.900 -0.162 0.000 1.123 39 Y CA -1.230 56.419 58.100 -0.752 0.000 1.046 39 Y CB 1.646 39.904 38.460 -0.336 0.000 1.299 39 Y HN -0.058 nan 8.280 nan 0.000 0.464 40 S N 1.910 117.862 115.700 0.420 0.000 2.548 40 S HA 0.796 5.266 4.470 -0.000 0.000 0.286 40 S C -1.188 173.624 174.600 0.354 0.000 1.098 40 S CA -0.845 57.621 58.200 0.443 0.000 0.930 40 S CB 1.397 64.939 63.200 0.570 0.000 1.070 40 S HN 0.637 nan 8.310 nan 0.000 0.480 41 L N 1.536 122.900 121.223 0.236 0.000 2.341 41 L HA 0.950 5.290 4.340 -0.000 0.000 0.267 41 L C -0.430 176.445 176.870 0.008 0.000 1.009 41 L CA -0.999 53.878 54.840 0.061 0.000 0.819 41 L CB 1.864 43.918 42.059 -0.007 0.000 1.323 41 L HN 0.731 nan 8.230 nan 0.000 0.425 42 A N 1.620 124.335 122.820 -0.174 0.000 2.381 42 A HA 0.789 5.109 4.320 -0.000 0.000 0.299 42 A C -1.485 175.916 177.584 -0.305 0.000 1.049 42 A CA -0.293 51.684 52.037 -0.100 0.000 0.715 42 A CB 0.780 19.763 19.000 -0.028 0.000 1.222 42 A HN 0.452 nan 8.150 nan 0.000 0.428 43 F N 2.244 122.152 119.950 -0.071 0.000 2.411 43 F HA 0.533 5.060 4.527 -0.000 0.000 0.352 43 F C 0.438 176.181 175.800 -0.094 0.000 1.123 43 F CA -0.534 57.400 58.000 -0.111 0.000 1.044 43 F CB 2.190 41.127 39.000 -0.106 0.000 1.135 43 F HN 0.489 nan 8.300 nan 0.000 0.461 44 V N 0.811 120.725 119.914 -0.000 0.000 2.680 44 V HA 1.093 5.213 4.120 -0.000 0.000 0.309 44 V C -0.329 175.712 176.094 -0.088 0.000 1.052 44 V CA -0.532 61.738 62.300 -0.050 0.000 0.908 44 V CB 1.224 32.990 31.823 -0.093 0.000 1.001 44 V HN 0.927 nan 8.190 nan 0.000 0.431 45 G N 1.842 110.569 108.800 -0.121 0.000 2.550 45 G HA2 0.463 4.423 3.960 -0.000 0.000 0.293 45 G HA3 0.463 4.423 3.960 -0.000 0.000 0.293 45 G C -1.195 173.574 174.900 -0.218 0.000 1.402 45 G CA -0.484 44.523 45.100 -0.156 0.000 0.784 45 G HN 0.639 nan 8.290 nan 0.000 0.482 46 Y N -0.060 120.268 120.300 0.047 0.000 2.482 46 Y HA 0.430 4.980 4.550 -0.000 0.000 0.270 46 Y C 1.624 177.541 175.900 0.028 0.000 1.152 46 Y CA 0.668 58.790 58.100 0.036 0.000 1.292 46 Y CB 1.105 39.584 38.460 0.031 0.000 1.070 46 Y HN 0.748 nan 8.280 nan 0.000 0.528 47 G N -0.530 108.356 108.800 0.144 0.000 2.660 47 G HA2 0.432 4.392 3.960 -0.000 0.000 0.290 47 G HA3 0.432 4.392 3.960 -0.000 0.000 0.290 47 G C -3.124 171.810 174.900 0.057 0.000 1.432 47 G CA -1.556 43.599 45.100 0.093 0.000 0.807 47 G HN -0.383 nan 8.290 nan 0.000 0.485 48 P HA 0.153 nan 4.420 nan 0.000 0.268 48 P C 0.629 177.938 177.300 0.015 0.000 1.208 48 P CA 0.017 63.127 63.100 0.017 0.000 0.777 48 P CB 1.167 32.871 31.700 0.008 0.000 0.875 49 E N 0.361 120.556 120.200 -0.007 0.000 2.219 49 E HA -0.178 4.172 4.350 -0.000 0.000 0.198 49 E C 1.488 178.087 176.600 -0.001 0.000 0.998 49 E CA 1.916 58.312 56.400 -0.008 0.000 0.818 49 E CB -0.372 29.285 29.700 -0.072 0.000 0.741 49 E HN 0.643 nan 8.360 nan 0.000 0.477 50 T N -2.073 112.476 114.554 -0.008 0.000 3.085 50 T HA -0.014 4.336 4.350 -0.000 0.000 0.263 50 T C 1.408 176.112 174.700 0.007 0.000 1.127 50 T CA 0.671 62.769 62.100 -0.004 0.000 1.103 50 T CB 0.096 68.959 68.868 -0.008 0.000 0.921 50 T HN 0.136 nan 8.240 nan 0.000 0.510 51 E N -0.061 120.149 120.200 0.016 0.000 2.399 51 E HA 0.188 4.538 4.350 -0.000 0.000 0.205 51 E C 0.272 176.891 176.600 0.032 0.000 0.906 51 E CA 0.137 56.550 56.400 0.022 0.000 0.998 51 E CB 0.601 30.315 29.700 0.025 0.000 1.002 51 E HN 0.467 nan 8.360 nan 0.000 0.501 52 E N 0.013 120.238 120.200 0.042 0.000 2.459 52 E HA 0.567 4.917 4.350 -0.000 0.000 0.275 52 E C -1.044 175.595 176.600 0.064 0.000 0.987 52 E CA -0.859 55.575 56.400 0.057 0.000 0.828 52 E CB 1.377 31.127 29.700 0.082 0.000 1.428 52 E HN 0.031 nan 8.360 nan 0.000 0.457 53 A N 0.582 123.447 122.820 0.075 0.000 2.316 53 A HA 0.632 4.952 4.320 -0.000 0.000 0.284 53 A C 0.251 177.898 177.584 0.105 0.000 1.115 53 A CA -0.307 51.781 52.037 0.085 0.000 0.812 53 A CB 0.385 19.427 19.000 0.071 0.000 1.064 53 A HN 0.410 nan 8.150 nan 0.000 0.489 54 V N -0.080 119.913 119.914 0.132 0.000 3.105 54 V HA 0.765 4.885 4.120 -0.000 0.000 0.311 54 V C -0.498 175.647 176.094 0.085 0.000 1.282 54 V CA -0.993 61.369 62.300 0.103 0.000 1.065 54 V CB 1.367 33.262 31.823 0.121 0.000 1.136 54 V HN 0.710 nan 8.190 nan 0.000 0.469 55 I N 1.029 121.584 120.570 -0.024 0.000 2.433 55 I HA 0.526 4.696 4.170 -0.000 0.000 0.292 55 I C -0.410 175.548 176.117 -0.266 0.000 1.001 55 I CA -0.247 60.961 61.300 -0.153 0.000 1.119 55 I CB 1.830 39.634 38.000 -0.327 0.000 1.289 55 I HN 0.873 nan 8.210 nan 0.000 0.438 56 E N 7.540 127.510 120.200 -0.383 0.000 2.092 56 E HA 0.411 4.761 4.350 -0.000 0.000 0.271 56 E C -1.415 174.855 176.600 -0.551 0.000 0.919 56 E CA -0.608 55.343 56.400 -0.747 0.000 0.760 56 E CB 0.978 30.153 29.700 -0.875 0.000 1.106 56 E HN 0.526 nan 8.360 nan 0.000 0.408 57 L N 4.327 125.247 121.223 -0.505 0.000 2.265 57 L HA 0.331 4.671 4.340 -0.000 0.000 0.288 57 L C -0.083 176.653 176.870 -0.224 0.000 1.058 57 L CA -0.461 54.193 54.840 -0.309 0.000 0.809 57 L CB 1.439 43.374 42.059 -0.206 0.000 1.179 57 L HN 0.488 nan 8.230 nan 0.000 0.429 58 T N 2.198 116.653 114.554 -0.165 0.000 2.771 58 T HA 0.312 4.662 4.350 -0.000 0.000 0.281 58 T C -0.985 173.773 174.700 0.097 0.000 0.982 58 T CA -0.296 61.754 62.100 -0.083 0.000 0.978 58 T CB 0.848 69.588 68.868 -0.214 0.000 0.930 58 T HN 0.285 nan 8.240 nan 0.000 0.447 59 Y N 4.155 124.511 120.300 0.094 0.000 2.334 59 Y HA 0.398 4.948 4.550 -0.000 0.000 0.336 59 Y C -0.336 175.718 175.900 0.256 0.000 0.960 59 Y CA -1.230 56.988 58.100 0.197 0.000 1.164 59 Y CB 0.689 39.282 38.460 0.222 0.000 1.155 59 Y HN 0.484 nan 8.280 nan 0.000 0.478 60 N N 6.447 124.944 118.700 -0.339 0.000 2.419 60 N HA 0.030 4.770 4.740 -0.000 0.000 0.264 60 N C -0.929 174.205 175.510 -0.627 0.000 1.031 60 N CA -0.271 52.583 53.050 -0.326 0.000 0.951 60 N CB 0.662 39.094 38.487 -0.093 0.000 1.101 60 N HN 0.569 nan 8.380 nan 0.000 0.488 61 W N 1.216 122.225 121.300 -0.485 0.000 2.435 61 W HA 0.081 4.741 4.660 -0.000 0.000 0.337 61 W C 1.482 177.877 176.519 -0.208 0.000 1.300 61 W CA -0.125 57.023 57.345 -0.329 0.000 1.298 61 W CB -1.042 28.397 29.460 -0.034 0.000 1.217 61 W HN 0.822 nan 8.180 nan 0.000 0.565 62 G N 1.125 110.003 108.800 0.130 0.000 2.184 62 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.264 62 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.264 62 G C -0.298 174.621 174.900 0.032 0.000 0.975 62 G CA 0.037 45.208 45.100 0.119 0.000 0.642 62 G HN 0.464 nan 8.290 nan 0.000 0.536 63 V N 2.528 122.399 119.914 -0.071 0.000 2.318 63 V HA 0.407 4.527 4.120 -0.000 0.000 0.271 63 V C 0.744 176.812 176.094 -0.044 0.000 1.030 63 V CA 0.117 62.338 62.300 -0.132 0.000 0.844 63 V CB 1.441 33.137 31.823 -0.212 0.000 1.015 63 V HN 0.472 nan 8.190 nan 0.000 0.460 64 D N 2.776 123.153 120.400 -0.039 0.000 2.398 64 D HA 0.146 4.786 4.640 -0.000 0.000 0.210 64 D C 0.310 176.576 176.300 -0.056 0.000 1.094 64 D CA -0.296 53.733 54.000 0.049 0.000 0.839 64 D CB 1.058 41.903 40.800 0.076 0.000 0.963 64 D HN 0.394 nan 8.370 nan 0.000 0.506 65 K N -0.228 120.004 120.400 -0.280 0.000 2.542 65 K HA 0.453 4.773 4.320 -0.000 0.000 0.259 65 K C -2.178 174.101 176.600 -0.535 0.000 0.932 65 K CA -0.532 55.606 56.287 -0.249 0.000 0.820 65 K CB 1.683 34.107 32.500 -0.126 0.000 1.345 65 K HN -0.143 nan 8.250 nan 0.000 0.432 66 Y N 0.118 120.403 120.300 -0.026 0.000 2.665 66 Y HA 0.483 5.032 4.550 -0.000 0.000 0.336 66 Y C -0.455 175.415 175.900 -0.051 0.000 1.085 66 Y CA -0.957 57.122 58.100 -0.035 0.000 1.096 66 Y CB 1.756 40.194 38.460 -0.036 0.000 1.301 66 Y HN 0.437 nan 8.280 nan 0.000 0.493 67 E N 1.381 121.672 120.200 0.150 0.000 2.081 67 E HA 0.174 4.524 4.350 -0.000 0.000 0.281 67 E C 0.176 176.805 176.600 0.048 0.000 0.986 67 E CA -0.388 56.050 56.400 0.063 0.000 0.796 67 E CB 1.352 31.080 29.700 0.047 0.000 1.085 67 E HN 0.654 nan 8.360 nan 0.000 0.398 68 L N 4.551 125.776 121.223 0.004 0.000 2.079 68 L HA 0.076 4.415 4.340 -0.000 0.000 0.210 68 L C 1.003 177.908 176.870 0.057 0.000 1.081 68 L CA 2.266 57.101 54.840 -0.008 0.000 0.752 68 L CB -0.892 41.138 42.059 -0.047 0.000 0.896 68 L HN 0.768 nan 8.230 nan 0.000 0.433 69 G N -1.826 107.002 108.800 0.046 0.000 2.796 69 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.226 69 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.226 69 G C 0.431 175.369 174.900 0.063 0.000 1.381 69 G CA 0.366 45.498 45.100 0.054 0.000 0.867 69 G HN 0.758 nan 8.290 nan 0.000 0.552 70 T N -3.212 111.374 114.554 0.054 0.000 3.040 70 T HA 0.669 5.019 4.350 -0.000 0.000 0.266 70 T C 1.983 176.710 174.700 0.046 0.000 1.005 70 T CA 1.238 63.363 62.100 0.043 0.000 0.906 70 T CB 0.662 69.544 68.868 0.023 0.000 1.082 70 T HN 1.892 nan 8.240 nan 0.000 0.531 71 A N 1.132 123.994 122.820 0.070 0.000 1.850 71 A HA 0.288 4.607 4.320 -0.000 0.000 0.212 71 A C 0.790 178.424 177.584 0.083 0.000 1.208 71 A CA 0.109 52.185 52.037 0.066 0.000 0.609 71 A CB -0.926 18.116 19.000 0.070 0.000 0.860 71 A HN 0.613 nan 8.150 nan 0.000 0.448 72 Y N 1.224 121.540 120.300 0.027 0.000 2.712 72 Y HA 0.334 4.884 4.550 -0.000 0.000 0.333 72 Y C 1.268 177.196 175.900 0.047 0.000 1.225 72 Y CA -0.064 58.058 58.100 0.037 0.000 1.499 72 Y CB 0.564 39.073 38.460 0.082 0.000 1.288 72 Y HN 0.135 nan 8.280 nan 0.000 0.575 73 G N 4.339 112.665 108.800 -0.789 0.000 2.726 73 G HA2 0.167 4.127 3.960 -0.000 0.000 0.221 73 G HA3 0.167 4.127 3.960 -0.000 0.000 0.221 73 G C -0.227 174.260 174.900 -0.687 0.000 1.327 73 G CA 0.767 45.507 45.100 -0.600 0.000 0.884 73 G HN 0.906 nan 8.290 nan 0.000 0.581 74 H N -2.044 116.586 119.070 -0.734 0.000 2.868 74 H HA 0.409 4.965 4.556 -0.000 0.000 0.278 74 H C -1.921 173.388 175.328 -0.033 0.000 1.454 74 H CA -0.961 54.929 56.048 -0.264 0.000 1.145 74 H CB 0.516 30.326 29.762 0.080 0.000 1.808 74 H HN 0.198 nan 8.280 nan 0.000 0.500 75 I N 1.097 121.896 120.570 0.382 0.000 2.474 75 I HA 0.558 4.728 4.170 -0.000 0.000 0.294 75 I C -0.125 176.171 176.117 0.297 0.000 1.005 75 I CA -0.806 60.677 61.300 0.305 0.000 1.113 75 I CB 1.790 39.942 38.000 0.253 0.000 1.289 75 I HN 0.732 nan 8.210 nan 0.000 0.436 76 A N 7.710 130.671 122.820 0.235 0.000 2.317 76 A HA 0.894 5.214 4.320 -0.000 0.000 0.327 76 A C -0.869 176.768 177.584 0.090 0.000 1.178 76 A CA -0.426 51.676 52.037 0.107 0.000 0.817 76 A CB 0.753 19.805 19.000 0.087 0.000 1.189 76 A HN 0.661 nan 8.150 nan 0.000 0.489 77 L N 1.683 122.936 121.223 0.049 0.000 2.370 77 L HA 0.592 4.932 4.340 -0.000 0.000 0.266 77 L C 0.464 177.320 176.870 -0.024 0.000 1.002 77 L CA -0.804 54.072 54.840 0.060 0.000 0.818 77 L CB 2.366 44.515 42.059 0.149 0.000 1.325 77 L HN 0.777 nan 8.230 nan 0.000 0.418 78 S N 0.963 116.622 115.700 -0.068 0.000 2.586 78 S HA 0.785 5.254 4.470 -0.000 0.000 0.274 78 S C -0.332 174.194 174.600 -0.124 0.000 1.281 78 S CA -0.640 57.503 58.200 -0.096 0.000 1.035 78 S CB 1.732 64.871 63.200 -0.102 0.000 0.962 78 S HN 0.566 nan 8.310 nan 0.000 0.512 79 V N -0.801 119.055 119.914 -0.097 0.000 3.007 79 V HA 0.553 4.673 4.120 -0.000 0.000 0.311 79 V C -0.363 175.686 176.094 -0.075 0.000 1.120 79 V CA -0.940 61.306 62.300 -0.089 0.000 0.980 79 V CB 1.542 33.326 31.823 -0.065 0.000 1.033 79 V HN 0.761 nan 8.190 nan 0.000 0.429 80 D N 1.251 121.611 120.400 -0.068 0.000 2.194 80 D HA 0.054 4.694 4.640 -0.000 0.000 0.204 80 D C 0.484 176.759 176.300 -0.041 0.000 0.964 80 D CA 1.568 55.537 54.000 -0.053 0.000 0.846 80 D CB 0.119 40.890 40.800 -0.048 0.000 0.962 80 D HN 0.712 nan 8.370 nan 0.000 0.490 81 N N -0.726 117.951 118.700 -0.039 0.000 2.594 81 N HA 0.280 5.019 4.740 -0.000 0.000 0.280 81 N C 0.113 175.605 175.510 -0.030 0.000 1.156 81 N CA -0.256 52.776 53.050 -0.031 0.000 0.831 81 N CB 1.040 39.513 38.487 -0.024 0.000 1.379 81 N HN -0.080 nan 8.380 nan 0.000 0.536 82 A N 3.148 125.949 122.820 -0.033 0.000 1.892 82 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 82 A C 2.102 179.674 177.584 -0.020 0.000 1.188 82 A CA 2.215 54.233 52.037 -0.033 0.000 0.631 82 A CB -0.924 18.053 19.000 -0.039 0.000 0.822 82 A HN 0.761 nan 8.150 nan 0.000 0.447 83 A N -0.216 122.595 122.820 -0.015 0.000 1.883 83 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 83 A C 2.054 179.634 177.584 -0.006 0.000 1.186 83 A CA 2.032 54.065 52.037 -0.007 0.000 0.624 83 A CB -0.608 18.389 19.000 -0.005 0.000 0.822 83 A HN 0.744 nan 8.150 nan 0.000 0.444 84 E N -0.062 120.131 120.200 -0.011 0.000 2.077 84 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 84 E C 2.045 178.636 176.600 -0.014 0.000 0.989 84 E CA 1.252 57.645 56.400 -0.011 0.000 0.800 84 E CB -0.351 29.340 29.700 -0.015 0.000 0.746 84 E HN 0.485 nan 8.360 nan 0.000 0.452 85 A N 0.546 123.354 122.820 -0.019 0.000 1.902 85 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 85 A C 2.499 180.077 177.584 -0.010 0.000 1.181 85 A CA 1.422 53.444 52.037 -0.025 0.000 0.623 85 A CB -1.035 17.947 19.000 -0.030 0.000 0.818 85 A HN 0.563 nan 8.150 nan 0.000 0.443 86 C N -0.187 119.114 119.300 0.001 0.000 2.429 86 C HA -0.078 4.382 4.460 -0.000 0.000 0.277 86 C C 2.735 177.740 174.990 0.024 0.000 1.262 86 C CA 1.238 60.268 59.018 0.020 0.000 1.733 86 C CB -0.969 26.782 27.740 0.019 0.000 2.010 86 C HN 0.661 nan 8.230 nan 0.000 0.483 87 E N 1.070 121.278 120.200 0.013 0.000 2.072 87 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 87 E C 1.962 178.571 176.600 0.015 0.000 0.985 87 E CA 0.853 57.262 56.400 0.015 0.000 0.801 87 E CB -0.623 29.082 29.700 0.009 0.000 0.750 87 E HN 0.659 nan 8.360 nan 0.000 0.452 88 K N 0.906 121.308 120.400 0.003 0.000 2.057 88 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 88 K C 2.288 178.893 176.600 0.009 0.000 1.049 88 K CA 1.051 57.334 56.287 -0.007 0.000 0.931 88 K CB -0.150 32.330 32.500 -0.033 0.000 0.714 88 K HN 0.032 nan 8.250 nan 0.000 0.440 89 I N 1.636 122.220 120.570 0.023 0.000 2.179 89 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 89 I C 2.474 178.675 176.117 0.140 0.000 1.088 89 I CA 1.460 62.822 61.300 0.104 0.000 1.357 89 I CB -0.373 37.708 38.000 0.135 0.000 1.051 89 I HN 0.242 nan 8.210 nan 0.000 0.409 90 R N 1.348 121.901 120.500 0.087 0.000 2.193 90 R HA -0.182 4.158 4.340 -0.000 0.000 0.229 90 R C 1.512 177.848 176.300 0.059 0.000 1.110 90 R CA 1.349 57.491 56.100 0.070 0.000 0.988 90 R CB -0.527 29.803 30.300 0.050 0.000 0.871 90 R HN 0.501 nan 8.270 nan 0.000 0.458 91 Q N 0.206 120.039 119.800 0.055 0.000 2.319 91 Q HA 0.127 4.467 4.340 -0.000 0.000 0.202 91 Q C -0.223 175.810 176.000 0.054 0.000 0.896 91 Q CA 0.288 56.117 55.803 0.043 0.000 0.942 91 Q CB 0.591 29.346 28.738 0.028 0.000 1.083 91 Q HN 0.456 nan 8.270 nan 0.000 0.510 92 N N -0.309 118.442 118.700 0.086 0.000 2.644 92 N HA 0.253 4.993 4.740 -0.000 0.000 0.313 92 N C -0.079 175.544 175.510 0.189 0.000 1.863 92 N CA 0.135 53.250 53.050 0.108 0.000 0.918 92 N CB 1.576 40.105 38.487 0.070 0.000 1.320 92 N HN 0.227 nan 8.380 nan 0.000 0.490 93 G N -0.961 107.913 108.800 0.123 0.000 2.175 93 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.244 93 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.244 93 G C 0.446 175.329 174.900 -0.028 0.000 0.982 93 G CA -0.173 44.967 45.100 0.067 0.000 0.641 93 G HN 0.609 nan 8.290 nan 0.000 0.527 94 G N -0.585 108.261 108.800 0.076 0.000 2.753 94 G HA2 0.639 4.599 3.960 -0.000 0.000 0.285 94 G HA3 0.639 4.599 3.960 -0.000 0.000 0.285 94 G C -0.724 174.197 174.900 0.036 0.000 1.344 94 G CA -0.044 45.063 45.100 0.011 0.000 1.050 94 G HN 0.923 nan 8.290 nan 0.000 0.532 95 N N -1.613 117.112 118.700 0.043 0.000 2.369 95 N HA 0.380 5.120 4.740 -0.000 0.000 0.287 95 N C -1.353 174.199 175.510 0.069 0.000 1.067 95 N CA -0.498 52.579 53.050 0.045 0.000 0.888 95 N CB 2.267 40.766 38.487 0.020 0.000 1.616 95 N HN 0.290 nan 8.380 nan 0.000 0.482 96 V N 2.856 122.809 119.914 0.065 0.000 2.406 96 V HA 0.280 4.400 4.120 -0.000 0.000 0.272 96 V C 1.380 177.516 176.094 0.070 0.000 1.043 96 V CA 0.025 62.370 62.300 0.075 0.000 0.915 96 V CB 0.696 32.556 31.823 0.062 0.000 0.988 96 V HN 0.966 nan 8.190 nan 0.000 0.466 97 T N 1.440 116.050 114.554 0.095 0.000 3.034 97 T HA 0.155 4.505 4.350 -0.000 0.000 0.248 97 T C 0.888 175.635 174.700 0.078 0.000 1.040 97 T CA 0.063 62.208 62.100 0.075 0.000 1.107 97 T CB 0.338 69.244 68.868 0.063 0.000 0.932 97 T HN 0.379 nan 8.240 nan 0.000 0.474 98 R N 1.919 122.499 120.500 0.133 0.000 2.467 98 R HA 0.236 4.576 4.340 -0.000 0.000 0.299 98 R C -0.980 175.385 176.300 0.110 0.000 1.120 98 R CA -0.307 55.875 56.100 0.136 0.000 0.940 98 R CB 1.055 31.503 30.300 0.246 0.000 1.161 98 R HN 0.303 nan 8.270 nan 0.000 0.506 99 E N 1.686 121.927 120.200 0.068 0.000 2.467 99 E HA -0.037 4.313 4.350 -0.000 0.000 0.264 99 E C -0.080 176.545 176.600 0.041 0.000 1.020 99 E CA 0.271 56.700 56.400 0.048 0.000 0.945 99 E CB 0.510 30.230 29.700 0.034 0.000 0.942 99 E HN 0.575 nan 8.360 nan 0.000 0.449 100 A N 1.723 124.557 122.820 0.024 0.000 2.520 100 A HA 0.465 4.785 4.320 -0.000 0.000 0.245 100 A C 0.651 178.243 177.584 0.012 0.000 1.072 100 A CA 0.845 52.887 52.037 0.010 0.000 0.761 100 A CB 0.161 19.160 19.000 -0.002 0.000 1.004 100 A HN 0.606 nan 8.150 nan 0.000 0.499 101 G N 2.109 110.914 108.800 0.009 0.000 2.355 101 G HA2 0.531 4.491 3.960 -0.000 0.000 0.296 101 G HA3 0.531 4.491 3.960 -0.000 0.000 0.296 101 G C -3.516 171.391 174.900 0.011 0.000 1.507 101 G CA -0.683 44.423 45.100 0.011 0.000 0.823 101 G HN 0.552 nan 8.290 nan 0.000 0.569 102 P HA 0.323 nan 4.420 nan 0.000 0.269 102 P C 0.232 177.542 177.300 0.018 0.000 1.215 102 P CA -0.232 62.874 63.100 0.009 0.000 0.780 102 P CB 1.358 33.062 31.700 0.007 0.000 0.898 103 V N 2.874 122.799 119.914 0.018 0.000 2.583 103 V HA 0.071 4.191 4.120 -0.000 0.000 0.287 103 V C 0.860 176.968 176.094 0.023 0.000 1.051 103 V CA -0.573 61.744 62.300 0.028 0.000 1.010 103 V CB 0.161 32.001 31.823 0.029 0.000 0.988 103 V HN 0.578 nan 8.190 nan 0.000 0.478 104 K N 5.643 126.058 120.400 0.026 0.000 2.530 104 K HA 0.109 4.429 4.320 -0.000 0.000 0.280 104 K C 0.866 177.475 176.600 0.016 0.000 1.004 104 K CA 0.953 57.252 56.287 0.019 0.000 1.071 104 K CB -0.147 32.364 32.500 0.018 0.000 0.876 104 K HN 1.466 nan 8.250 nan 0.000 0.487 105 G N 2.346 111.154 108.800 0.012 0.000 2.305 105 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.287 105 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.287 105 G C 0.191 175.098 174.900 0.011 0.000 1.036 105 G CA 0.246 45.352 45.100 0.010 0.000 0.887 105 G HN 1.077 nan 8.290 nan 0.000 0.505 106 G N -2.626 106.181 108.800 0.010 0.000 2.649 106 G HA2 0.796 4.756 3.960 -0.000 0.000 0.290 106 G HA3 0.796 4.756 3.960 -0.000 0.000 0.290 106 G C 0.428 175.332 174.900 0.006 0.000 1.426 106 G CA 0.746 45.851 45.100 0.009 0.000 0.794 106 G HN 1.183 nan 8.290 nan 0.000 0.483 107 T N -3.451 111.105 114.554 0.004 0.000 2.959 107 T HA 0.210 4.560 4.350 -0.000 0.000 0.254 107 T C 0.887 175.585 174.700 -0.002 0.000 1.003 107 T CA 0.682 62.782 62.100 0.001 0.000 0.950 107 T CB 0.063 68.931 68.868 -0.001 0.000 1.090 107 T HN 0.498 nan 8.240 nan 0.000 0.503 108 T N 3.353 117.906 114.554 -0.003 0.000 2.902 108 T HA 0.376 4.726 4.350 -0.000 0.000 0.301 108 T C 0.023 174.716 174.700 -0.011 0.000 1.012 108 T CA -0.221 61.874 62.100 -0.008 0.000 1.151 108 T CB 0.881 69.744 68.868 -0.008 0.000 0.946 108 T HN 0.150 nan 8.240 nan 0.000 0.542 109 V N 5.719 125.621 119.914 -0.019 0.000 2.432 109 V HA 0.548 4.668 4.120 -0.000 0.000 0.275 109 V C 0.287 176.357 176.094 -0.041 0.000 1.043 109 V CA -0.486 61.801 62.300 -0.022 0.000 0.925 109 V CB 0.241 32.051 31.823 -0.021 0.000 0.985 109 V HN 0.821 nan 8.190 nan 0.000 0.466 110 I N 2.432 122.977 120.570 -0.042 0.000 3.095 110 I HA 1.066 5.235 4.170 -0.000 0.000 0.310 110 I C -0.506 175.566 176.117 -0.076 0.000 1.196 110 I CA -0.756 60.490 61.300 -0.090 0.000 0.985 110 I CB 2.378 40.314 38.000 -0.107 0.000 1.250 110 I HN 0.661 nan 8.210 nan 0.000 0.446 111 A N 2.587 125.312 122.820 -0.158 0.000 2.606 111 A HA 0.870 5.190 4.320 -0.000 0.000 0.293 111 A C -1.963 175.480 177.584 -0.235 0.000 1.082 111 A CA -0.462 51.526 52.037 -0.081 0.000 0.685 111 A CB 1.244 20.224 19.000 -0.032 0.000 1.284 111 A HN 0.638 nan 8.150 nan 0.000 0.408 112 F N 0.363 120.302 119.950 -0.019 0.000 2.529 112 F HA 0.613 5.140 4.527 0.000 0.000 0.320 112 F C 0.369 176.177 175.800 0.013 0.000 1.118 112 F CA -0.247 57.739 58.000 -0.023 0.000 0.915 112 F CB 2.530 41.505 39.000 -0.042 0.000 1.161 112 F HN 0.677 nan 8.300 nan 0.000 0.445 113 V N -0.378 119.658 119.914 0.203 0.000 3.156 113 V HA 0.741 4.861 4.120 -0.000 0.000 0.311 113 V C -1.163 175.040 176.094 0.182 0.000 1.208 113 V CA -0.852 61.548 62.300 0.168 0.000 1.063 113 V CB 2.194 34.106 31.823 0.148 0.000 1.098 113 V HN 0.719 nan 8.190 nan 0.000 0.452 114 E N 1.117 121.394 120.200 0.127 0.000 2.293 114 E HA 0.438 4.788 4.350 -0.000 0.000 0.270 114 E C -1.495 175.075 176.600 -0.050 0.000 0.879 114 E CA -0.712 55.741 56.400 0.088 0.000 0.756 114 E CB 2.111 31.843 29.700 0.053 0.000 1.208 114 E HN 0.996 nan 8.360 nan 0.000 0.428 115 D N 2.161 122.495 120.400 -0.109 0.000 2.447 115 D HA 0.114 4.754 4.640 -0.000 0.000 0.265 115 D C -1.736 174.287 176.300 -0.462 0.000 1.250 115 D CA -1.683 51.965 54.000 -0.588 0.000 1.046 115 D CB 0.134 40.727 40.800 -0.344 0.000 1.095 115 D HN 0.053 nan 8.370 nan 0.000 0.555 116 P HA -0.059 nan 4.420 nan 0.000 0.221 116 P C 0.290 177.528 177.300 -0.103 0.000 1.145 116 P CA 1.174 64.115 63.100 -0.264 0.000 0.795 116 P CB 0.132 31.714 31.700 -0.197 0.000 0.775 117 D N -2.037 118.337 120.400 -0.042 0.000 2.340 117 D HA 0.145 4.785 4.640 -0.000 0.000 0.217 117 D C 1.304 177.511 176.300 -0.156 0.000 1.081 117 D CA 0.634 54.607 54.000 -0.046 0.000 0.842 117 D CB 0.258 41.075 40.800 0.027 0.000 0.934 117 D HN 0.147 nan 8.370 nan 0.000 0.511 118 G N 1.090 109.832 108.800 -0.097 0.000 2.175 118 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.244 118 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.244 118 G C 0.051 174.945 174.900 -0.010 0.000 0.982 118 G CA -0.399 44.656 45.100 -0.075 0.000 0.641 118 G HN 0.345 nan 8.290 nan 0.000 0.527 119 Y N 1.603 121.962 120.300 0.099 0.000 2.442 119 Y HA 0.368 4.918 4.550 -0.000 0.000 0.330 119 Y C 1.254 177.285 175.900 0.218 0.000 1.129 119 Y CA -0.175 58.046 58.100 0.202 0.000 1.365 119 Y CB 0.653 39.250 38.460 0.229 0.000 1.233 119 Y HN -0.114 nan 8.280 nan 0.000 0.529 120 K N 4.966 125.631 120.400 0.440 0.000 2.298 120 K HA 0.366 4.686 4.320 -0.000 0.000 0.280 120 K C -0.650 176.184 176.600 0.389 0.000 1.032 120 K CA -0.016 56.486 56.287 0.357 0.000 0.958 120 K CB 0.924 33.612 32.500 0.313 0.000 0.978 120 K HN 0.620 nan 8.250 nan 0.000 0.472 121 I N 1.611 122.366 120.570 0.308 0.000 2.466 121 I HA 0.167 4.336 4.170 -0.000 0.000 0.289 121 I C 0.118 176.215 176.117 -0.033 0.000 1.026 121 I CA -0.722 60.703 61.300 0.210 0.000 1.078 121 I CB 2.101 40.243 38.000 0.236 0.000 1.249 121 I HN 0.504 nan 8.210 nan 0.000 0.429 122 E N 7.337 127.378 120.200 -0.265 0.000 2.174 122 E HA 0.509 4.859 4.350 -0.000 0.000 0.282 122 E C -1.530 174.838 176.600 -0.387 0.000 0.992 122 E CA -0.613 55.318 56.400 -0.781 0.000 0.803 122 E CB 1.231 30.301 29.700 -1.050 0.000 1.090 122 E HN 0.521 nan 8.360 nan 0.000 0.396 123 L N 6.324 127.321 121.223 -0.377 0.000 2.287 123 L HA 0.474 4.814 4.340 -0.000 0.000 0.287 123 L C -0.331 176.424 176.870 -0.192 0.000 1.022 123 L CA -0.663 54.061 54.840 -0.192 0.000 0.814 123 L CB 1.132 43.120 42.059 -0.118 0.000 1.217 123 L HN 0.523 nan 8.230 nan 0.000 0.420 124 I N 2.765 123.255 120.570 -0.134 0.000 2.382 124 I HA 0.252 4.422 4.170 -0.000 0.000 0.286 124 I C 0.223 176.294 176.117 -0.076 0.000 1.002 124 I CA -0.481 60.757 61.300 -0.105 0.000 1.135 124 I CB 1.797 39.745 38.000 -0.088 0.000 1.288 124 I HN 0.644 nan 8.210 nan 0.000 0.448 125 E N 6.630 126.791 120.200 -0.065 0.000 2.376 125 E HA 0.064 4.414 4.350 -0.000 0.000 0.266 125 E C -0.155 176.418 176.600 -0.045 0.000 1.009 125 E CA -0.141 56.227 56.400 -0.052 0.000 0.902 125 E CB 0.911 30.586 29.700 -0.042 0.000 0.972 125 E HN 0.620 nan 8.360 nan 0.000 0.439 135 N N 0.000 118.697 118.700 -0.004 0.000 1.763 135 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 135 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 135 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 135 N HN 0.000 nan 8.380 nan 0.000 0.667