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 2jkn_1_C DATA FIRST_RESID 0 DATA SEQUENCE GSFTPSGTTG TTKLTVTEKC QVRVGDLTVA KTRGQLTDAA PIGPVTVQAL DATA SEQUENCE GCDARQVALK ADTDNFEQGK FFLISDNNRD KLYVNIRPTD NSAWTTDNGV DATA SEQUENCE FYKNDVGSWG GIIGIYVDGQ QTNTPPGNYT LTLTGGYWA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 0 G C 0.000 174.323 174.900 -0.962 0.000 0.946 0 G CA 0.000 44.325 45.100 -1.292 0.000 0.502 1 S N 0.990 116.096 115.700 -0.991 0.000 2.564 1 S HA 0.810 5.281 4.470 0.003 0.000 0.274 1 S C -1.064 173.312 174.600 -0.373 0.000 1.124 1 S CA -0.996 56.923 58.200 -0.468 0.000 0.869 1 S CB 2.210 65.263 63.200 -0.246 0.000 1.105 1 S HN 1.178 nan 8.310 nan 0.000 0.472 2 F N 1.997 121.849 119.950 -0.164 0.000 2.404 2 F HA 0.580 5.108 4.527 0.001 0.000 0.345 2 F C -0.105 175.602 175.800 -0.155 0.000 1.110 2 F CA 0.038 58.016 58.000 -0.038 0.000 1.130 2 F CB 1.239 40.315 39.000 0.127 0.000 1.129 2 F HN 0.658 nan 8.300 nan 0.000 0.500 3 T N 7.913 121.862 114.554 -1.008 0.000 2.756 3 T HA 0.320 4.672 4.350 0.003 0.000 0.290 3 T C -2.643 171.230 174.700 -1.378 0.000 0.985 3 T CA -1.383 60.105 62.100 -1.019 0.000 0.955 3 T CB 1.188 69.337 68.868 -1.199 0.000 0.930 3 T HN 0.323 nan 8.240 nan 0.000 0.451 4 P HA 0.306 nan 4.420 nan 0.000 0.271 4 P C -0.534 176.581 177.300 -0.307 0.000 1.220 4 P CA -0.138 62.701 63.100 -0.435 0.000 0.768 4 P CB 0.597 32.290 31.700 -0.010 0.000 0.848 5 S N 2.327 117.922 115.700 -0.174 0.000 2.441 5 S HA 0.592 5.064 4.470 0.003 0.000 0.187 5 S C -0.473 174.166 174.600 0.065 0.000 0.917 5 S CA 0.232 58.409 58.200 -0.039 0.000 1.078 5 S CB -0.690 62.505 63.200 -0.009 0.000 1.379 5 S HN 0.776 nan 8.310 nan 0.000 0.399 6 G N 1.978 110.825 108.800 0.079 0.000 2.356 6 G HA2 0.380 4.342 3.960 0.003 0.000 0.266 6 G HA3 0.380 4.342 3.960 0.003 0.000 0.266 6 G C -0.431 174.527 174.900 0.097 0.000 1.312 6 G CA 0.213 45.375 45.100 0.103 0.000 0.922 6 G HN 1.266 nan 8.290 nan 0.000 0.480 7 T N -2.575 112.039 114.554 0.100 0.000 2.870 7 T HA 0.777 5.128 4.350 0.003 0.000 0.277 7 T C -0.245 174.510 174.700 0.091 0.000 1.000 7 T CA -0.014 62.136 62.100 0.083 0.000 0.982 7 T CB 1.857 70.763 68.868 0.063 0.000 1.249 7 T HN 0.833 nan 8.240 nan 0.000 0.589 8 T N 0.519 115.114 114.554 0.069 0.000 2.807 8 T HA 0.675 5.027 4.350 0.003 0.000 0.279 8 T C 0.079 174.804 174.700 0.042 0.000 0.993 8 T CA -0.680 61.457 62.100 0.062 0.000 0.970 8 T CB 1.176 70.078 68.868 0.057 0.000 0.950 8 T HN 1.004 nan 8.240 nan 0.000 0.441 9 G N 1.583 110.402 108.800 0.033 0.000 2.372 9 G HA2 0.562 4.524 3.960 0.003 0.000 0.323 9 G HA3 0.562 4.524 3.960 0.003 0.000 0.323 9 G C -0.621 174.278 174.900 -0.001 0.000 1.152 9 G CA -0.505 44.602 45.100 0.012 0.000 0.906 9 G HN 0.608 nan 8.290 nan 0.000 0.460 10 T N 1.680 116.231 114.554 -0.005 0.000 2.791 10 T HA 0.457 4.809 4.350 0.003 0.000 0.288 10 T C -0.014 174.676 174.700 -0.017 0.000 0.999 10 T CA -0.215 61.880 62.100 -0.007 0.000 0.952 10 T CB 1.395 70.265 68.868 0.003 0.000 0.938 10 T HN 0.361 nan 8.240 nan 0.000 0.444 11 T N 5.197 119.735 114.554 -0.026 0.000 2.744 11 T HA 0.395 4.747 4.350 0.003 0.000 0.291 11 T C -0.016 174.679 174.700 -0.008 0.000 0.957 11 T CA -0.591 61.489 62.100 -0.034 0.000 1.002 11 T CB 0.490 69.320 68.868 -0.064 0.000 0.919 11 T HN 0.375 nan 8.240 nan 0.000 0.468 12 K N 2.497 122.896 120.400 -0.003 0.000 2.259 12 K HA 0.746 5.068 4.320 0.003 0.000 0.252 12 K C -1.328 175.288 176.600 0.027 0.000 0.936 12 K CA -1.024 55.276 56.287 0.021 0.000 0.810 12 K CB 2.201 34.709 32.500 0.015 0.000 1.143 12 K HN 0.278 nan 8.250 nan 0.000 0.427 13 L N 0.829 122.092 121.223 0.066 0.000 2.505 13 L HA 0.343 4.685 4.340 0.003 0.000 0.266 13 L C -1.342 175.603 176.870 0.126 0.000 0.954 13 L CA 0.027 54.907 54.840 0.067 0.000 0.852 13 L CB 2.417 44.499 42.059 0.040 0.000 1.282 13 L HN 0.537 nan 8.230 nan 0.000 0.403 14 T N 4.235 118.841 114.554 0.087 0.000 2.767 14 T HA 0.595 4.946 4.350 0.003 0.000 0.288 14 T C -0.458 174.301 174.700 0.098 0.000 0.963 14 T CA -0.254 61.911 62.100 0.108 0.000 1.019 14 T CB 1.216 70.120 68.868 0.060 0.000 0.923 14 T HN 0.378 nan 8.240 nan 0.000 0.468 15 V N 4.657 124.662 119.914 0.151 0.000 2.427 15 V HA 0.660 4.782 4.120 0.003 0.000 0.286 15 V C 0.713 176.853 176.094 0.077 0.000 1.034 15 V CA -0.573 61.775 62.300 0.080 0.000 0.893 15 V CB 1.547 33.392 31.823 0.038 0.000 0.982 15 V HN 1.118 nan 8.190 nan 0.000 0.452 16 T N 1.570 116.147 114.554 0.039 0.000 2.858 16 T HA 0.626 4.978 4.350 0.003 0.000 0.285 16 T C -0.431 174.282 174.700 0.021 0.000 1.052 16 T CA -0.888 61.232 62.100 0.032 0.000 1.009 16 T CB 2.198 71.080 68.868 0.023 0.000 1.241 16 T HN 0.474 nan 8.240 nan 0.000 0.542 17 E N 0.397 120.608 120.200 0.018 0.000 2.602 17 E HA 0.281 4.633 4.350 0.003 0.000 0.255 17 E C 1.088 177.693 176.600 0.008 0.000 1.268 17 E CA -0.909 55.499 56.400 0.012 0.000 1.007 17 E CB 0.695 30.402 29.700 0.012 0.000 1.208 17 E HN 0.614 nan 8.360 nan 0.000 0.584 18 K N 0.328 120.732 120.400 0.006 0.000 2.032 18 K HA -0.103 4.219 4.320 0.003 0.000 0.209 18 K C 0.882 177.485 176.600 0.005 0.000 1.048 18 K CA 0.659 56.949 56.287 0.004 0.000 0.927 18 K CB -0.246 32.256 32.500 0.003 0.000 0.712 18 K HN 0.470 nan 8.250 nan 0.000 0.441 19 C N 3.133 122.436 119.300 0.005 0.000 2.416 19 C HA 0.229 4.691 4.460 0.003 0.000 0.355 19 C C -0.079 174.915 174.990 0.007 0.000 1.211 19 C CA -0.485 58.536 59.018 0.005 0.000 1.699 19 C CB -0.993 26.750 27.740 0.005 0.000 2.310 19 C HN 0.362 nan 8.230 nan 0.000 0.539 20 Q N 4.921 124.725 119.800 0.006 0.000 2.325 20 Q HA 0.587 4.929 4.340 0.003 0.000 0.270 20 Q C -1.571 174.433 176.000 0.006 0.000 1.020 20 Q CA -0.472 55.336 55.803 0.008 0.000 0.785 20 Q CB 1.705 30.447 28.738 0.007 0.000 1.259 20 Q HN 0.680 nan 8.270 nan 0.000 0.452 21 V N 5.384 125.302 119.914 0.007 0.000 2.293 21 V HA 0.397 4.519 4.120 0.003 0.000 0.275 21 V C -0.257 175.840 176.094 0.006 0.000 1.021 21 V CA -0.602 61.701 62.300 0.005 0.000 0.815 21 V CB 1.034 32.860 31.823 0.005 0.000 1.025 21 V HN 0.725 nan 8.190 nan 0.000 0.448 22 R N 3.349 123.852 120.500 0.005 0.000 2.248 22 R HA 0.513 4.855 4.340 0.003 0.000 0.328 22 R C -0.774 175.528 176.300 0.003 0.000 1.067 22 R CA -0.237 55.865 56.100 0.005 0.000 0.924 22 R CB 1.213 31.516 30.300 0.004 0.000 1.013 22 R HN 0.519 nan 8.270 nan 0.000 0.454 23 V N 3.454 123.370 119.914 0.003 0.000 2.417 23 V HA 0.609 4.730 4.120 0.003 0.000 0.291 23 V C 0.919 177.013 176.094 0.002 0.000 1.024 23 V CA -0.075 62.226 62.300 0.002 0.000 0.861 23 V CB 1.064 32.888 31.823 0.002 0.000 0.985 23 V HN 1.079 nan 8.190 nan 0.000 0.436 24 G N 4.868 113.668 108.800 0.001 0.000 2.593 24 G HA2 -0.170 3.792 3.960 0.003 0.000 0.237 24 G HA3 -0.170 3.792 3.960 0.003 0.000 0.237 24 G C -0.533 174.368 174.900 0.000 0.000 1.312 24 G CA -0.245 44.855 45.100 0.000 0.000 0.896 24 G HN 0.693 nan 8.290 nan 0.000 0.574 25 D N -0.129 120.271 120.400 0.000 0.000 2.400 25 D HA 0.364 5.006 4.640 0.003 0.000 0.238 25 D C 1.018 177.318 176.300 -0.000 0.000 1.157 25 D CA -0.214 53.786 54.000 -0.000 0.000 0.889 25 D CB 0.696 41.496 40.800 -0.001 0.000 1.199 25 D HN 0.671 nan 8.370 nan 0.000 0.436 26 L N 1.845 123.067 121.223 -0.001 0.000 2.540 26 L HA 0.145 4.487 4.340 0.003 0.000 0.276 26 L C 0.454 177.324 176.870 -0.001 0.000 1.212 26 L CA 0.874 55.714 54.840 -0.001 0.000 0.893 26 L CB -0.049 42.009 42.059 -0.002 0.000 1.138 26 L HN 0.591 nan 8.230 nan 0.000 0.491 27 T N 1.345 115.899 114.554 0.000 0.000 2.838 27 T HA 0.568 4.919 4.350 0.003 0.000 0.292 27 T C -0.559 174.141 174.700 0.000 0.000 1.113 27 T CA -0.944 61.157 62.100 0.000 0.000 1.008 27 T CB 0.944 69.814 68.868 0.004 0.000 1.259 27 T HN 0.313 nan 8.240 nan 0.000 0.520 28 V N 1.524 121.437 119.914 -0.001 0.000 2.439 28 V HA 0.604 4.726 4.120 0.003 0.000 0.271 28 V C 0.548 176.645 176.094 0.005 0.000 1.040 28 V CA -0.015 62.283 62.300 -0.003 0.000 1.002 28 V CB -0.278 31.538 31.823 -0.011 0.000 1.000 28 V HN 1.239 nan 8.190 nan 0.000 0.477 29 A N 6.174 128.996 122.820 0.004 0.000 2.449 29 A HA 0.890 5.212 4.320 0.003 0.000 0.302 29 A C -0.600 176.985 177.584 0.003 0.000 1.048 29 A CA -0.869 51.175 52.037 0.010 0.000 0.708 29 A CB 1.748 20.756 19.000 0.013 0.000 1.274 29 A HN 0.723 nan 8.150 nan 0.000 0.410 30 K N 0.453 120.855 120.400 0.003 0.000 2.477 30 K HA 0.618 4.940 4.320 0.003 0.000 0.255 30 K C -0.411 176.187 176.600 -0.003 0.000 0.952 30 K CA -0.623 55.660 56.287 -0.006 0.000 0.826 30 K CB 2.308 34.797 32.500 -0.018 0.000 1.331 30 K HN 0.877 nan 8.250 nan 0.000 0.437 31 T N -1.578 112.974 114.554 -0.004 0.000 2.882 31 T HA 0.147 4.498 4.350 0.003 0.000 0.287 31 T C 1.207 175.900 174.700 -0.012 0.000 1.014 31 T CA -0.605 61.494 62.100 -0.002 0.000 1.049 31 T CB 0.900 69.767 68.868 -0.001 0.000 1.001 31 T HN 0.734 nan 8.240 nan 0.000 0.525 32 R N 1.087 121.580 120.500 -0.011 0.000 2.152 32 R HA 0.003 4.344 4.340 0.003 0.000 0.232 32 R C 2.287 178.576 176.300 -0.018 0.000 1.117 32 R CA 1.315 57.401 56.100 -0.023 0.000 0.981 32 R CB -1.277 29.013 30.300 -0.016 0.000 0.870 32 R HN 0.751 nan 8.270 nan 0.000 0.451 33 G N 1.368 110.162 108.800 -0.010 0.000 2.448 33 G HA2 -0.250 3.712 3.960 0.003 0.000 0.219 33 G HA3 -0.250 3.712 3.960 0.003 0.000 0.219 33 G C 1.259 176.155 174.900 -0.008 0.000 1.127 33 G CA 0.253 45.349 45.100 -0.007 0.000 0.766 33 G HN 0.419 nan 8.290 nan 0.000 0.552 34 Q N -0.489 119.305 119.800 -0.010 0.000 2.451 34 Q HA 0.236 4.578 4.340 0.003 0.000 0.206 34 Q C 0.866 176.859 176.000 -0.011 0.000 0.947 34 Q CA -0.124 55.674 55.803 -0.008 0.000 0.937 34 Q CB 0.116 28.849 28.738 -0.008 0.000 1.025 34 Q HN 0.402 nan 8.270 nan 0.000 0.511 35 L N 2.568 123.780 121.223 -0.019 0.000 2.672 35 L HA 0.106 4.448 4.340 0.003 0.000 0.238 35 L C 0.493 177.359 176.870 -0.007 0.000 1.392 35 L CA -0.401 54.425 54.840 -0.023 0.000 1.238 35 L CB -1.003 41.026 42.059 -0.050 0.000 1.548 35 L HN 0.102 nan 8.230 nan 0.000 0.423 36 T N -4.281 110.275 114.554 0.003 0.000 2.849 36 T HA 0.164 4.515 4.350 0.003 0.000 0.284 36 T C 0.031 174.742 174.700 0.018 0.000 1.004 36 T CA -0.917 61.188 62.100 0.008 0.000 1.021 36 T CB 1.608 70.480 68.868 0.007 0.000 1.013 36 T HN 0.153 nan 8.240 nan 0.000 0.527 37 D N 0.508 120.918 120.400 0.016 0.000 2.493 37 D HA 0.335 4.977 4.640 0.003 0.000 0.240 37 D C 1.203 177.517 176.300 0.023 0.000 1.142 37 D CA 1.331 55.342 54.000 0.020 0.000 0.872 37 D CB -0.104 40.700 40.800 0.007 0.000 1.173 37 D HN 1.095 nan 8.370 nan 0.000 0.467 38 A N 2.253 125.098 122.820 0.040 0.000 3.172 38 A HA -0.147 4.174 4.320 0.003 0.000 0.263 38 A C 0.905 178.562 177.584 0.121 0.000 1.215 38 A CA 0.968 53.033 52.037 0.046 0.000 1.065 38 A CB -2.303 16.677 19.000 -0.032 0.000 1.148 38 A HN 1.225 nan 8.150 nan 0.000 0.904 39 A N 0.633 123.513 122.820 0.101 0.000 2.520 39 A HA 0.523 4.845 4.320 0.003 0.000 0.245 39 A C -1.446 176.221 177.584 0.139 0.000 1.072 39 A CA -0.221 51.873 52.037 0.095 0.000 0.761 39 A CB -0.125 18.900 19.000 0.041 0.000 1.004 39 A HN 0.511 nan 8.150 nan 0.000 0.499 40 P HA 0.252 nan 4.420 nan 0.000 0.280 40 P C 0.267 177.504 177.300 -0.104 0.000 1.244 40 P CA -0.069 63.018 63.100 -0.022 0.000 0.784 40 P CB 1.020 32.725 31.700 0.009 0.000 0.913 41 I N 0.944 121.392 120.570 -0.204 0.000 2.810 41 I HA 0.282 4.454 4.170 0.003 0.000 0.262 41 I C 1.245 177.271 176.117 -0.151 0.000 1.131 41 I CA 0.831 62.045 61.300 -0.144 0.000 1.453 41 I CB 0.051 37.973 38.000 -0.130 0.000 1.161 41 I HN 0.536 nan 8.210 nan 0.000 0.444 42 G N 0.827 109.492 108.800 -0.226 0.000 2.325 42 G HA2 0.278 4.239 3.960 0.003 0.000 0.297 42 G HA3 0.278 4.239 3.960 0.003 0.000 0.297 42 G C -3.197 171.574 174.900 -0.215 0.000 1.448 42 G CA -0.657 44.336 45.100 -0.178 0.000 0.838 42 G HN -0.246 nan 8.290 nan 0.000 0.579 43 P HA 0.670 nan 4.420 nan 0.000 0.285 43 P C -0.878 176.360 177.300 -0.104 0.000 1.269 43 P CA -0.700 62.322 63.100 -0.131 0.000 0.844 43 P CB 2.283 33.933 31.700 -0.083 0.000 1.094 44 V N 1.297 121.156 119.914 -0.092 0.000 2.482 44 V HA 0.287 4.409 4.120 0.003 0.000 0.295 44 V C 0.593 176.669 176.094 -0.029 0.000 1.026 44 V CA -0.553 61.709 62.300 -0.064 0.000 0.856 44 V CB 1.456 33.229 31.823 -0.084 0.000 1.001 44 V HN 0.746 nan 8.190 nan 0.000 0.424 45 T N 2.357 116.899 114.554 -0.021 0.000 2.913 45 T HA 0.676 5.027 4.350 0.003 0.000 0.297 45 T C -0.420 174.291 174.700 0.018 0.000 1.029 45 T CA -0.492 61.596 62.100 -0.020 0.000 1.104 45 T CB 1.542 70.392 68.868 -0.030 0.000 0.964 45 T HN 0.376 nan 8.240 nan 0.000 0.532 46 V N 3.281 123.199 119.914 0.008 0.000 2.623 46 V HA 0.469 4.591 4.120 0.003 0.000 0.304 46 V C -0.914 175.184 176.094 0.007 0.000 1.054 46 V CA -0.805 61.553 62.300 0.097 0.000 0.882 46 V CB 1.915 33.944 31.823 0.345 0.000 1.002 46 V HN 0.908 nan 8.190 nan 0.000 0.424 47 Q N 3.153 122.990 119.800 0.062 0.000 2.337 47 Q HA 0.637 4.979 4.340 0.003 0.000 0.260 47 Q C -0.491 175.563 176.000 0.091 0.000 0.982 47 Q CA -0.194 55.625 55.803 0.027 0.000 0.734 47 Q CB 2.410 31.147 28.738 -0.002 0.000 1.272 47 Q HN 0.908 nan 8.270 nan 0.000 0.461 48 A N 3.183 126.078 122.820 0.125 0.000 2.306 48 A HA 0.823 5.144 4.320 0.003 0.000 0.314 48 A C -0.717 176.922 177.584 0.091 0.000 1.164 48 A CA -0.305 51.820 52.037 0.147 0.000 0.822 48 A CB 0.587 19.719 19.000 0.219 0.000 1.130 48 A HN 0.560 nan 8.150 nan 0.000 0.496 49 L N 0.903 122.172 121.223 0.077 0.000 2.431 49 L HA 0.684 5.025 4.340 0.003 0.000 0.266 49 L C 0.970 177.863 176.870 0.038 0.000 0.978 49 L CA 0.570 55.439 54.840 0.048 0.000 0.822 49 L CB 2.065 44.147 42.059 0.037 0.000 1.310 49 L HN 1.324 nan 8.230 nan 0.000 0.409 50 G N 1.086 109.897 108.800 0.019 0.000 2.160 50 G HA2 -0.252 3.710 3.960 0.003 0.000 0.251 50 G HA3 -0.252 3.710 3.960 0.003 0.000 0.251 50 G C 0.336 175.219 174.900 -0.027 0.000 1.008 50 G CA 0.274 45.372 45.100 -0.003 0.000 0.724 50 G HN 0.671 nan 8.290 nan 0.000 0.514 51 C N 0.556 119.849 119.300 -0.011 0.000 2.548 51 C HA 0.314 4.776 4.460 0.003 0.000 0.297 51 C C 1.738 176.707 174.990 -0.036 0.000 1.422 51 C CA -0.307 58.687 59.018 -0.040 0.000 1.785 51 C CB -0.451 27.297 27.740 0.014 0.000 2.593 51 C HN 0.463 nan 8.230 nan 0.000 0.545 52 D N 2.076 122.457 120.400 -0.032 0.000 2.221 52 D HA -0.086 4.555 4.640 0.003 0.000 0.204 52 D C 1.764 178.040 176.300 -0.041 0.000 0.982 52 D CA 1.446 55.432 54.000 -0.024 0.000 0.857 52 D CB 0.113 40.902 40.800 -0.019 0.000 0.934 52 D HN 0.581 nan 8.370 nan 0.000 0.475 53 A N -0.286 122.491 122.820 -0.071 0.000 2.564 53 A HA 0.231 4.552 4.320 0.003 0.000 0.279 53 A C 0.396 177.911 177.584 -0.116 0.000 1.232 53 A CA -0.285 51.704 52.037 -0.081 0.000 0.950 53 A CB 0.582 19.534 19.000 -0.080 0.000 1.138 53 A HN -0.128 nan 8.150 nan 0.000 0.526 54 R N -0.117 120.305 120.500 -0.130 0.000 2.837 54 R HA 0.444 4.786 4.340 0.003 0.000 0.271 54 R C -1.105 175.162 176.300 -0.056 0.000 0.993 54 R CA -0.529 55.476 56.100 -0.158 0.000 0.931 54 R CB 0.957 31.023 30.300 -0.391 0.000 1.206 54 R HN 0.378 nan 8.270 nan 0.000 0.474 55 Q N 1.047 120.855 119.800 0.014 0.000 2.322 55 Q HA 0.273 4.614 4.340 0.003 0.000 0.256 55 Q C -0.152 175.910 176.000 0.103 0.000 0.960 55 Q CA -0.491 55.328 55.803 0.027 0.000 0.934 55 Q CB 1.713 30.500 28.738 0.081 0.000 1.200 55 Q HN 0.231 nan 8.270 nan 0.000 0.435 56 V N 2.209 122.146 119.914 0.037 0.000 2.788 56 V HA 0.270 4.391 4.120 0.003 0.000 0.307 56 V C 0.213 176.440 176.094 0.221 0.000 1.069 56 V CA 0.444 62.842 62.300 0.163 0.000 1.173 56 V CB 0.673 32.617 31.823 0.202 0.000 0.925 56 V HN 0.875 nan 8.190 nan 0.000 0.492 57 A N 5.884 128.966 122.820 0.436 0.000 2.587 57 A HA 0.869 5.190 4.320 0.003 0.000 0.293 57 A C -1.620 176.319 177.584 0.593 0.000 1.087 57 A CA -0.632 51.744 52.037 0.565 0.000 0.692 57 A CB 1.649 21.065 19.000 0.692 0.000 1.291 57 A HN 0.555 nan 8.150 nan 0.000 0.407 58 L N 0.988 122.472 121.223 0.435 0.000 2.385 58 L HA 0.609 4.951 4.340 0.003 0.000 0.273 58 L C -0.221 176.601 176.870 -0.079 0.000 0.990 58 L CA -0.395 54.575 54.840 0.217 0.000 0.821 58 L CB 1.598 43.753 42.059 0.160 0.000 1.279 58 L HN 0.934 nan 8.230 nan 0.000 0.412 59 K N 1.845 122.045 120.400 -0.335 0.000 2.323 59 K HA 0.766 5.087 4.320 0.003 0.000 0.259 59 K C -0.451 176.035 176.600 -0.189 0.000 0.947 59 K CA -0.410 55.565 56.287 -0.520 0.000 0.819 59 K CB 2.052 33.849 32.500 -1.173 0.000 1.109 59 K HN 0.762 nan 8.250 nan 0.000 0.429 60 A N 3.611 126.388 122.820 -0.073 0.000 2.371 60 A HA 0.188 4.510 4.320 0.003 0.000 0.257 60 A C -0.518 177.175 177.584 0.181 0.000 1.089 60 A CA -0.369 51.720 52.037 0.086 0.000 0.794 60 A CB 0.233 19.403 19.000 0.284 0.000 1.029 60 A HN 0.861 nan 8.150 nan 0.000 0.488 61 D N 0.834 121.323 120.400 0.148 0.000 2.419 61 D HA 0.141 4.782 4.640 0.003 0.000 0.236 61 D C 1.513 177.937 176.300 0.207 0.000 1.165 61 D CA 0.939 55.026 54.000 0.144 0.000 0.882 61 D CB 0.605 41.450 40.800 0.075 0.000 1.201 61 D HN 0.556 nan 8.370 nan 0.000 0.443 62 T N 0.497 115.123 114.554 0.120 0.000 2.737 62 T HA -0.180 4.172 4.350 0.003 0.000 0.269 62 T C 0.888 175.426 174.700 -0.270 0.000 1.040 62 T CA 1.148 63.178 62.100 -0.115 0.000 1.142 62 T CB -0.097 68.724 68.868 -0.079 0.000 0.861 62 T HN 0.393 nan 8.240 nan 0.000 0.456 63 D N 0.941 121.288 120.400 -0.088 0.000 2.378 63 D HA 0.036 4.678 4.640 0.003 0.000 0.227 63 D C 1.088 177.378 176.300 -0.017 0.000 1.012 63 D CA 0.497 54.477 54.000 -0.033 0.000 0.905 63 D CB -0.344 40.467 40.800 0.019 0.000 0.895 63 D HN 0.503 nan 8.370 nan 0.000 0.532 64 N N -0.730 117.871 118.700 -0.164 0.000 2.187 64 N HA 0.134 4.876 4.740 0.003 0.000 0.212 64 N C -0.527 174.457 175.510 -0.877 0.000 1.152 64 N CA -0.293 52.516 53.050 -0.401 0.000 0.872 64 N CB 0.632 39.076 38.487 -0.073 0.000 1.025 64 N HN 0.076 nan 8.380 nan 0.000 0.514 65 F N -1.045 118.415 119.950 -0.816 0.000 2.631 65 F HA 0.599 5.126 4.527 -0.000 0.000 0.308 65 F C -1.512 174.182 175.800 -0.176 0.000 1.097 65 F CA -0.991 56.585 58.000 -0.706 0.000 0.952 65 F CB 1.526 40.215 39.000 -0.518 0.000 1.307 65 F HN -0.287 nan 8.300 nan 0.000 0.450 66 E N 3.197 123.516 120.200 0.199 0.000 2.343 66 E HA 0.337 4.689 4.350 0.003 0.000 0.260 66 E C -0.867 175.859 176.600 0.210 0.000 0.908 66 E CA -0.432 56.114 56.400 0.243 0.000 0.814 66 E CB 1.843 31.755 29.700 0.353 0.000 1.302 66 E HN 0.886 nan 8.360 nan 0.000 0.408 67 Q N 0.460 120.369 119.800 0.182 0.000 1.802 67 Q HA -0.262 4.080 4.340 0.003 0.000 0.335 67 Q C 0.907 176.949 176.000 0.070 0.000 0.998 67 Q CA 1.795 57.674 55.803 0.127 0.000 0.959 67 Q CB -1.368 27.423 28.738 0.089 0.000 2.323 67 Q HN 0.661 nan 8.270 nan 0.000 0.689 68 G N 0.493 109.304 108.800 0.018 0.000 3.774 68 G HA2 0.399 4.361 3.960 0.003 0.000 0.287 68 G HA3 0.399 4.361 3.960 0.003 0.000 0.287 68 G C -0.600 174.238 174.900 -0.103 0.000 1.030 68 G CA -0.216 44.845 45.100 -0.065 0.000 0.824 68 G HN 0.010 nan 8.290 nan 0.000 0.518 69 K N 0.352 120.723 120.400 -0.048 0.000 2.221 69 K HA 0.592 4.913 4.320 0.003 0.000 0.258 69 K C -1.292 175.274 176.600 -0.058 0.000 0.944 69 K CA -0.635 55.697 56.287 0.074 0.000 0.823 69 K CB 2.019 34.714 32.500 0.325 0.000 1.113 69 K HN 0.052 nan 8.250 nan 0.000 0.431 70 F N 2.529 122.577 119.950 0.162 0.000 2.432 70 F HA 0.574 5.103 4.527 0.002 0.000 0.329 70 F C -0.166 175.658 175.800 0.039 0.000 1.076 70 F CA -0.619 57.340 58.000 -0.068 0.000 1.018 70 F CB 1.031 39.972 39.000 -0.099 0.000 1.201 70 F HN 0.407 nan 8.300 nan 0.000 0.489 71 F N 0.013 120.087 119.950 0.206 0.000 2.688 71 F HA 0.597 5.125 4.527 0.001 0.000 0.308 71 F C -1.871 173.940 175.800 0.017 0.000 1.117 71 F CA -1.508 56.489 58.000 -0.006 0.000 0.976 71 F CB 0.172 38.962 39.000 -0.351 0.000 1.291 71 F HN 0.124 nan 8.300 nan 0.000 0.439 72 L N 2.774 124.121 121.223 0.206 0.000 2.464 72 L HA 0.515 4.856 4.340 0.003 0.000 0.264 72 L C -0.327 176.742 176.870 0.330 0.000 1.199 72 L CA -0.025 54.935 54.840 0.200 0.000 0.818 72 L CB 0.808 42.970 42.059 0.172 0.000 1.102 72 L HN 0.697 nan 8.230 nan 0.000 0.473 73 I N 0.290 121.025 120.570 0.274 0.000 2.545 73 I HA 0.394 4.566 4.170 0.003 0.000 0.292 73 I C 0.007 176.121 176.117 -0.005 0.000 1.040 73 I CA -0.191 61.235 61.300 0.210 0.000 1.068 73 I CB 1.938 40.047 38.000 0.181 0.000 1.251 73 I HN 0.706 nan 8.210 nan 0.000 0.424 74 S N 3.937 119.487 115.700 -0.249 0.000 2.580 74 S HA 0.104 4.576 4.470 0.003 0.000 0.266 74 S C 0.710 175.136 174.600 -0.290 0.000 1.354 74 S CA -0.186 57.635 58.200 -0.631 0.000 1.008 74 S CB 0.526 63.329 63.200 -0.662 0.000 0.898 74 S HN 0.647 nan 8.310 nan 0.000 0.555 75 D N 1.536 121.771 120.400 -0.275 0.000 2.149 75 D HA -0.138 4.503 4.640 0.003 0.000 0.198 75 D C 1.571 177.808 176.300 -0.105 0.000 0.990 75 D CA 1.659 55.572 54.000 -0.146 0.000 0.839 75 D CB -0.480 40.247 40.800 -0.122 0.000 0.948 75 D HN 0.841 nan 8.370 nan 0.000 0.460 76 N N 0.030 118.661 118.700 -0.116 0.000 2.383 76 N HA -0.088 4.653 4.740 0.003 0.000 0.192 76 N C 0.333 175.806 175.510 -0.061 0.000 1.141 76 N CA 0.402 53.407 53.050 -0.076 0.000 0.851 76 N CB -0.190 38.255 38.487 -0.070 0.000 0.976 76 N HN -0.054 nan 8.380 nan 0.000 0.465 77 N N -0.633 118.028 118.700 -0.066 0.000 2.936 77 N HA -0.242 4.500 4.740 0.003 0.000 0.236 77 N C 0.761 176.249 175.510 -0.036 0.000 0.930 77 N CA 1.324 54.352 53.050 -0.036 0.000 0.966 77 N CB -1.115 37.359 38.487 -0.021 0.000 1.090 77 N HN 0.544 nan 8.380 nan 0.000 0.592 78 R N -0.166 120.302 120.500 -0.054 0.000 2.075 78 R HA 0.105 4.446 4.340 0.003 0.000 0.220 78 R C -0.601 175.671 176.300 -0.046 0.000 1.118 78 R CA 1.036 57.108 56.100 -0.047 0.000 0.986 78 R CB 0.193 30.468 30.300 -0.041 0.000 0.884 78 R HN 0.234 nan 8.270 nan 0.000 0.439 79 D N 1.257 121.642 120.400 -0.026 0.000 2.168 79 D HA 0.179 4.821 4.640 0.003 0.000 0.246 79 D C -0.773 175.597 176.300 0.116 0.000 1.050 79 D CA -0.085 53.947 54.000 0.054 0.000 0.857 79 D CB 1.961 42.858 40.800 0.163 0.000 1.169 79 D HN 0.031 nan 8.370 nan 0.000 0.453 80 K N 1.025 121.395 120.400 -0.050 0.000 2.164 80 K HA 0.498 4.819 4.320 0.003 0.000 0.258 80 K C -0.802 175.675 176.600 -0.205 0.000 0.951 80 K CA -0.972 55.167 56.287 -0.246 0.000 0.844 80 K CB 1.944 33.918 32.500 -0.877 0.000 1.099 80 K HN 0.121 nan 8.250 nan 0.000 0.435 81 L N 3.741 124.868 121.223 -0.160 0.000 2.401 81 L HA 0.323 4.665 4.340 0.003 0.000 0.263 81 L C -1.523 175.322 176.870 -0.042 0.000 1.004 81 L CA -0.428 54.320 54.840 -0.153 0.000 0.881 81 L CB 0.273 42.176 42.059 -0.259 0.000 1.219 81 L HN 0.467 nan 8.230 nan 0.000 0.441 82 Y N 3.931 124.294 120.300 0.106 0.000 2.511 82 Y HA 0.436 4.989 4.550 0.006 0.000 0.332 82 Y C 0.738 176.713 175.900 0.126 0.000 1.177 82 Y CA 0.448 58.655 58.100 0.178 0.000 1.422 82 Y CB 0.832 39.367 38.460 0.125 0.000 1.271 82 Y HN 0.492 nan 8.280 nan 0.000 0.550 83 V N 0.398 120.492 119.914 0.301 0.000 3.078 83 V HA 0.607 4.728 4.120 0.003 0.000 0.311 83 V C -0.960 175.234 176.094 0.167 0.000 1.138 83 V CA -1.225 61.179 62.300 0.172 0.000 1.007 83 V CB 2.336 34.199 31.823 0.066 0.000 1.045 83 V HN 0.689 nan 8.190 nan 0.000 0.432 84 N N 1.456 120.223 118.700 0.112 0.000 2.417 84 N HA 0.691 5.433 4.740 0.003 0.000 0.300 84 N C -1.142 174.336 175.510 -0.053 0.000 1.102 84 N CA -0.333 52.753 53.050 0.061 0.000 0.886 84 N CB 2.256 40.785 38.487 0.071 0.000 1.203 84 N HN 0.759 nan 8.380 nan 0.000 0.496 85 I N 1.354 121.752 120.570 -0.287 0.000 2.406 85 I HA 0.418 4.590 4.170 0.003 0.000 0.290 85 I C 0.073 175.850 176.117 -0.567 0.000 0.999 85 I CA -0.567 60.380 61.300 -0.588 0.000 1.124 85 I CB 1.740 39.042 38.000 -1.163 0.000 1.289 85 I HN 0.240 nan 8.210 nan 0.000 0.441 86 R N 8.252 128.578 120.500 -0.290 0.000 2.515 86 R HA 0.437 4.778 4.340 0.003 0.000 0.278 86 R C -2.921 173.341 176.300 -0.063 0.000 1.107 86 R CA -1.410 54.625 56.100 -0.109 0.000 0.945 86 R CB 2.568 32.871 30.300 0.006 0.000 1.219 86 R HN 0.222 nan 8.270 nan 0.000 0.434 87 P HA -0.002 nan 4.420 nan 0.000 0.269 87 P C 0.473 177.845 177.300 0.120 0.000 1.209 87 P CA 0.032 63.133 63.100 0.002 0.000 0.776 87 P CB 1.176 32.847 31.700 -0.048 0.000 0.876 88 T N -1.909 112.749 114.554 0.173 0.000 3.023 88 T HA -0.063 4.289 4.350 0.003 0.000 0.266 88 T C 0.691 175.480 174.700 0.148 0.000 1.093 88 T CA 0.498 62.684 62.100 0.143 0.000 1.129 88 T CB -0.627 68.311 68.868 0.117 0.000 0.899 88 T HN 0.487 nan 8.240 nan 0.000 0.491 89 D N 1.616 122.150 120.400 0.222 0.000 2.469 89 D HA 0.128 4.769 4.640 0.003 0.000 0.278 89 D C 0.010 176.420 176.300 0.183 0.000 1.231 89 D CA -0.862 53.266 54.000 0.214 0.000 1.075 89 D CB -0.161 40.819 40.800 0.299 0.000 1.121 89 D HN 0.212 nan 8.370 nan 0.000 0.571 90 N N -1.371 117.429 118.700 0.166 0.000 2.327 90 N HA 0.135 4.877 4.740 0.003 0.000 0.231 90 N C -0.624 174.966 175.510 0.133 0.000 1.130 90 N CA -0.384 52.739 53.050 0.123 0.000 0.845 90 N CB 0.229 38.767 38.487 0.086 0.000 1.073 90 N HN 0.393 nan 8.380 nan 0.000 0.496 91 S N -0.122 115.696 115.700 0.198 0.000 2.580 91 S HA 0.563 5.035 4.470 0.003 0.000 0.274 91 S C 0.264 174.965 174.600 0.168 0.000 1.329 91 S CA -1.057 57.235 58.200 0.153 0.000 1.036 91 S CB 1.709 64.996 63.200 0.145 0.000 0.919 91 S HN 0.160 nan 8.310 nan 0.000 0.515 92 A N 2.603 125.411 122.820 -0.021 0.000 2.289 92 A HA 0.627 4.948 4.320 0.003 0.000 0.298 92 A C -0.922 176.492 177.584 -0.283 0.000 1.208 92 A CA -0.773 51.228 52.037 -0.062 0.000 0.845 92 A CB -0.173 18.760 19.000 -0.112 0.000 1.125 92 A HN 0.812 nan 8.150 nan 0.000 0.517 93 W N 0.313 121.351 121.300 -0.437 0.000 2.902 93 W HA 0.658 5.320 4.660 0.004 0.000 0.346 93 W C -0.144 175.903 176.519 -0.787 0.000 1.139 93 W CA -0.169 56.712 57.345 -0.773 0.000 1.139 93 W CB 1.936 30.640 29.460 -1.261 0.000 1.439 93 W HN 0.553 nan 8.180 nan 0.000 0.558 94 T N 0.932 114.937 114.554 -0.915 0.000 2.863 94 T HA 0.539 4.891 4.350 0.003 0.000 0.285 94 T C -0.724 173.525 174.700 -0.751 0.000 1.009 94 T CA -0.643 60.935 62.100 -0.871 0.000 0.989 94 T CB 1.530 69.676 68.868 -1.203 0.000 1.004 94 T HN 0.164 nan 8.240 nan 0.000 0.455 95 T N 2.884 117.285 114.554 -0.254 0.000 2.767 95 T HA 0.480 4.832 4.350 0.003 0.000 0.284 95 T C -0.805 173.867 174.700 -0.047 0.000 0.973 95 T CA -0.521 61.596 62.100 0.028 0.000 0.996 95 T CB 0.700 69.714 68.868 0.244 0.000 0.927 95 T HN 0.531 nan 8.240 nan 0.000 0.456 96 D N 3.393 123.798 120.400 0.007 0.000 2.336 96 D HA 0.169 4.811 4.640 0.003 0.000 0.248 96 D C -0.068 176.253 176.300 0.035 0.000 1.326 96 D CA -0.518 53.530 54.000 0.080 0.000 0.973 96 D CB 0.237 41.186 40.800 0.248 0.000 1.255 96 D HN 0.507 nan 8.370 nan 0.000 0.558 97 N N 3.186 121.862 118.700 -0.040 0.000 2.667 97 N HA -0.220 4.522 4.740 0.003 0.000 0.263 97 N C 0.959 176.124 175.510 -0.575 0.000 1.038 97 N CA 2.093 55.089 53.050 -0.090 0.000 0.749 97 N CB -0.977 37.566 38.487 0.094 0.000 0.892 97 N HN 0.846 nan 8.380 nan 0.000 0.546 98 G N -1.892 106.281 108.800 -1.045 0.000 2.199 98 G HA2 -0.259 3.703 3.960 0.003 0.000 0.254 98 G HA3 -0.259 3.703 3.960 0.003 0.000 0.254 98 G C 0.050 174.625 174.900 -0.543 0.000 0.982 98 G CA 0.274 44.291 45.100 -1.805 0.000 0.632 98 G HN 0.831 nan 8.290 nan 0.000 0.529 99 V N 0.706 120.495 119.914 -0.209 0.000 2.483 99 V HA 0.718 4.840 4.120 0.003 0.000 0.295 99 V C -0.456 175.790 176.094 0.254 0.000 1.035 99 V CA -0.749 61.559 62.300 0.013 0.000 0.896 99 V CB 1.711 33.594 31.823 0.099 0.000 0.986 99 V HN 0.325 nan 8.190 nan 0.000 0.447 100 F N 7.246 127.246 119.950 0.083 0.000 2.382 100 F HA 0.670 5.199 4.527 0.003 0.000 0.361 100 F C -0.543 175.417 175.800 0.266 0.000 1.109 100 F CA -1.044 56.999 58.000 0.071 0.000 1.031 100 F CB 0.782 39.714 39.000 -0.114 0.000 1.234 100 F HN 0.563 nan 8.300 nan 0.000 0.445 101 Y N 2.873 123.026 120.300 -0.245 0.000 2.524 101 Y HA 0.608 5.159 4.550 0.002 0.000 0.344 101 Y C -0.862 174.625 175.900 -0.688 0.000 1.012 101 Y CA -1.640 56.286 58.100 -0.291 0.000 1.068 101 Y CB 0.991 39.204 38.460 -0.412 0.000 1.249 101 Y HN 0.457 nan 8.280 nan 0.000 0.468 102 K N 1.723 121.551 120.400 -0.954 0.000 2.249 102 K HA 0.183 4.505 4.320 0.003 0.000 0.280 102 K C 0.148 176.371 176.600 -0.628 0.000 1.033 102 K CA -0.331 55.050 56.287 -1.509 0.000 0.946 102 K CB 0.615 32.101 32.500 -1.691 0.000 1.005 102 K HN 0.857 nan 8.250 nan 0.000 0.469 103 N N 1.774 120.112 118.700 -0.603 0.000 2.309 103 N HA -0.079 4.663 4.740 0.003 0.000 0.182 103 N C -0.587 174.820 175.510 -0.172 0.000 1.018 103 N CA 1.062 53.943 53.050 -0.281 0.000 0.876 103 N CB 0.162 38.489 38.487 -0.266 0.000 0.972 103 N HN 0.551 nan 8.380 nan 0.000 0.434 104 D N -0.082 120.172 120.400 -0.243 0.000 2.342 104 D HA 0.193 4.835 4.640 0.003 0.000 0.243 104 D C 0.224 176.442 176.300 -0.137 0.000 1.019 104 D CA -0.596 53.316 54.000 -0.147 0.000 0.864 104 D CB 2.975 43.697 40.800 -0.130 0.000 1.315 104 D HN -0.146 nan 8.370 nan 0.000 0.468 105 V N -0.990 118.880 119.914 -0.073 0.000 3.237 105 V HA 0.742 4.863 4.120 0.003 0.000 0.305 105 V C 0.566 176.637 176.094 -0.038 0.000 1.096 105 V CA -0.041 62.226 62.300 -0.054 0.000 1.130 105 V CB 0.572 32.370 31.823 -0.041 0.000 1.048 105 V HN 0.877 nan 8.190 nan 0.000 0.484 106 G N 1.475 110.267 108.800 -0.012 0.000 2.316 106 G HA2 0.161 4.122 3.960 0.003 0.000 0.468 106 G HA3 0.161 4.122 3.960 0.003 0.000 0.468 106 G C -0.556 174.395 174.900 0.086 0.000 1.523 106 G CA -0.345 44.774 45.100 0.032 0.000 0.972 106 G HN 1.230 nan 8.290 nan 0.000 0.667 107 S N 0.882 116.637 115.700 0.093 0.000 4.120 107 S HA 0.234 4.705 4.470 0.003 0.000 0.215 107 S C 0.130 174.844 174.600 0.191 0.000 1.347 107 S CA -0.243 58.030 58.200 0.122 0.000 0.889 107 S CB -0.352 62.890 63.200 0.069 0.000 1.585 107 S HN 0.563 nan 8.310 nan 0.000 0.447 108 W N 2.471 123.803 121.300 0.053 0.000 2.158 108 W HA 0.481 5.142 4.660 0.001 0.000 0.339 108 W C 0.462 177.052 176.519 0.118 0.000 1.294 108 W CA 0.134 57.534 57.345 0.091 0.000 1.231 108 W CB 0.445 29.981 29.460 0.127 0.000 1.143 108 W HN 0.429 nan 8.180 nan 0.000 0.571 109 G N 2.378 110.828 108.800 -0.582 0.000 2.591 109 G HA2 0.712 4.674 3.960 0.003 0.000 0.306 109 G HA3 0.712 4.674 3.960 0.003 0.000 0.306 109 G C -0.889 173.134 174.900 -1.460 0.000 1.334 109 G CA -0.136 44.541 45.100 -0.706 0.000 0.981 109 G HN 1.074 nan 8.290 nan 0.000 0.491 110 G N -0.127 107.906 108.800 -1.279 0.000 2.340 110 G HA2 0.450 4.411 3.960 0.003 0.000 0.299 110 G HA3 0.450 4.411 3.960 0.003 0.000 0.299 110 G C -1.820 172.848 174.900 -0.386 0.000 1.291 110 G CA -0.749 43.734 45.100 -1.028 0.000 0.841 110 G HN 0.599 nan 8.290 nan 0.000 0.500 111 I N 0.964 121.497 120.570 -0.062 0.000 2.404 111 I HA 0.464 4.636 4.170 0.003 0.000 0.293 111 I C -0.410 175.789 176.117 0.137 0.000 0.992 111 I CA -0.949 60.370 61.300 0.031 0.000 1.149 111 I CB 1.492 39.496 38.000 0.006 0.000 1.315 111 I HN 0.256 nan 8.210 nan 0.000 0.446 112 I N 4.828 125.429 120.570 0.052 0.000 2.330 112 I HA 0.345 4.517 4.170 0.003 0.000 0.289 112 I C 0.773 176.813 176.117 -0.128 0.000 1.001 112 I CA -0.189 61.076 61.300 -0.059 0.000 1.193 112 I CB 1.295 39.201 38.000 -0.156 0.000 1.345 112 I HN 0.575 nan 8.210 nan 0.000 0.461 113 G N 7.269 116.004 108.800 -0.108 0.000 2.395 113 G HA2 0.559 4.521 3.960 0.003 0.000 0.283 113 G HA3 0.559 4.521 3.960 0.003 0.000 0.283 113 G C -0.355 174.265 174.900 -0.466 0.000 1.178 113 G CA -0.370 44.561 45.100 -0.281 0.000 0.837 113 G HN 0.391 nan 8.290 nan 0.000 0.518 114 I N 1.934 122.104 120.570 -0.667 0.000 2.355 114 I HA 0.353 4.525 4.170 0.003 0.000 0.288 114 I C -0.959 174.763 176.117 -0.658 0.000 0.999 114 I CA -1.069 59.933 61.300 -0.496 0.000 1.163 114 I CB 0.687 38.500 38.000 -0.312 0.000 1.316 114 I HN 0.372 nan 8.210 nan 0.000 0.454 115 Y N 4.128 124.375 120.300 -0.087 0.000 2.499 115 Y HA 0.457 5.011 4.550 0.007 0.000 0.347 115 Y C 0.345 176.229 175.900 -0.026 0.000 0.987 115 Y CA -1.197 56.872 58.100 -0.052 0.000 1.044 115 Y CB 1.637 40.068 38.460 -0.049 0.000 1.245 115 Y HN 0.169 nan 8.280 nan 0.000 0.461 116 V N 2.091 122.082 119.914 0.128 0.000 2.599 116 V HA -0.060 4.062 4.120 0.003 0.000 0.300 116 V C -0.182 175.976 176.094 0.108 0.000 1.034 116 V CA 0.334 62.687 62.300 0.088 0.000 1.115 116 V CB 0.500 32.352 31.823 0.049 0.000 0.934 116 V HN 0.700 nan 8.190 nan 0.000 0.485 117 D N 4.177 124.650 120.400 0.123 0.000 2.473 117 D HA 0.534 5.176 4.640 0.003 0.000 0.226 117 D C 0.243 176.592 176.300 0.081 0.000 1.089 117 D CA 1.035 55.100 54.000 0.108 0.000 0.883 117 D CB 0.387 41.275 40.800 0.146 0.000 1.029 117 D HN 1.016 nan 8.370 nan 0.000 0.517 118 G N 2.863 111.690 108.800 0.044 0.000 2.692 118 G HA2 -0.145 3.817 3.960 0.003 0.000 0.686 118 G HA3 -0.145 3.817 3.960 0.003 0.000 0.686 118 G C -0.626 174.291 174.900 0.027 0.000 1.243 118 G CA -1.006 44.106 45.100 0.021 0.000 0.782 118 G HN 0.436 nan 8.290 nan 0.000 0.625 119 Q N 0.462 120.270 119.800 0.013 0.000 2.255 119 Q HA 0.193 4.534 4.340 0.003 0.000 0.280 119 Q C 0.605 176.614 176.000 0.015 0.000 1.068 119 Q CA 0.734 56.544 55.803 0.011 0.000 0.911 119 Q CB 0.722 29.462 28.738 0.003 0.000 1.157 119 Q HN 0.669 nan 8.270 nan 0.000 0.380 120 Q N 0.728 120.534 119.800 0.010 0.000 2.227 120 Q HA 0.081 4.422 4.340 0.003 0.000 0.332 120 Q C 0.619 176.609 176.000 -0.017 0.000 0.878 120 Q CA -0.003 55.803 55.803 0.005 0.000 1.120 120 Q CB 0.711 29.457 28.738 0.015 0.000 1.315 120 Q HN 0.748 nan 8.270 nan 0.000 0.414 121 T N -3.029 111.519 114.554 -0.010 0.000 3.163 121 T HA 0.008 4.360 4.350 0.003 0.000 0.260 121 T C 1.063 175.756 174.700 -0.011 0.000 1.156 121 T CA 0.644 62.736 62.100 -0.013 0.000 1.072 121 T CB 0.020 68.884 68.868 -0.007 0.000 0.937 121 T HN 0.106 nan 8.240 nan 0.000 0.528 122 N N 1.070 119.765 118.700 -0.007 0.000 2.230 122 N HA 0.102 4.843 4.740 0.003 0.000 0.202 122 N C -0.210 175.299 175.510 -0.001 0.000 1.119 122 N CA 0.079 53.129 53.050 -0.001 0.000 0.851 122 N CB 0.366 38.855 38.487 0.004 0.000 0.990 122 N HN 0.388 nan 8.380 nan 0.000 0.497 123 T N 3.219 117.759 114.554 -0.022 0.000 2.905 123 T HA 0.071 4.422 4.350 0.003 0.000 0.299 123 T C -2.377 172.332 174.700 0.016 0.000 1.024 123 T CA -0.397 61.681 62.100 -0.038 0.000 1.151 123 T CB 0.773 69.546 68.868 -0.157 0.000 0.987 123 T HN 0.071 nan 8.240 nan 0.000 0.535 124 P HA 0.244 nan 4.420 nan 0.000 0.271 124 P C -2.437 174.967 177.300 0.173 0.000 1.216 124 P CA -1.441 61.725 63.100 0.109 0.000 0.776 124 P CB -0.168 31.600 31.700 0.114 0.000 0.881 125 P HA 0.323 nan 4.420 nan 0.000 0.268 125 P C 0.237 177.625 177.300 0.146 0.000 1.205 125 P CA 0.752 63.928 63.100 0.127 0.000 0.771 125 P CB 0.414 32.153 31.700 0.065 0.000 0.858 126 G N 1.749 110.658 108.800 0.183 0.000 2.324 126 G HA2 0.107 4.068 3.960 0.003 0.000 0.293 126 G HA3 0.107 4.068 3.960 0.003 0.000 0.293 126 G C -1.844 173.086 174.900 0.049 0.000 1.297 126 G CA -0.747 44.376 45.100 0.037 0.000 0.853 126 G HN 0.390 nan 8.290 nan 0.000 0.535 127 N N 0.112 118.726 118.700 -0.144 0.000 2.419 127 N HA 0.556 5.298 4.740 0.003 0.000 0.277 127 N C -1.481 173.873 175.510 -0.261 0.000 1.006 127 N CA -0.012 52.993 53.050 -0.076 0.000 0.923 127 N CB 1.523 39.974 38.487 -0.060 0.000 1.140 127 N HN 0.419 nan 8.380 nan 0.000 0.488 128 Y N 0.087 120.384 120.300 -0.004 0.000 2.429 128 Y HA 0.420 4.972 4.550 0.003 0.000 0.342 128 Y C 0.435 176.334 175.900 -0.001 0.000 1.004 128 Y CA -0.551 57.549 58.100 -0.000 0.000 1.075 128 Y CB 2.150 40.610 38.460 -0.001 0.000 1.214 128 Y HN 0.249 nan 8.280 nan 0.000 0.455 129 T N 4.012 118.638 114.554 0.121 0.000 2.893 129 T HA 0.539 4.890 4.350 0.003 0.000 0.293 129 T C -1.814 172.925 174.700 0.065 0.000 1.027 129 T CA -0.631 61.509 62.100 0.067 0.000 0.988 129 T CB 1.671 70.555 68.868 0.027 0.000 1.043 129 T HN 0.394 nan 8.240 nan 0.000 0.461 130 L N 2.513 123.754 121.223 0.030 0.000 2.376 130 L HA 0.684 5.026 4.340 0.003 0.000 0.275 130 L C -0.760 176.103 176.870 -0.011 0.000 0.987 130 L CA -0.010 54.833 54.840 0.004 0.000 0.828 130 L CB 1.783 43.825 42.059 -0.028 0.000 1.249 130 L HN 0.652 nan 8.230 nan 0.000 0.409 131 T N 6.504 121.059 114.554 0.001 0.000 2.758 131 T HA 0.644 4.996 4.350 0.003 0.000 0.285 131 T C -0.438 174.261 174.700 -0.001 0.000 0.981 131 T CA -0.206 61.897 62.100 0.006 0.000 0.965 131 T CB 0.757 69.639 68.868 0.024 0.000 0.927 131 T HN 0.457 nan 8.240 nan 0.000 0.448 132 L N 3.131 124.348 121.223 -0.010 0.000 2.356 132 L HA 0.519 4.860 4.340 0.003 0.000 0.277 132 L C 0.095 176.989 176.870 0.040 0.000 0.996 132 L CA -0.761 54.070 54.840 -0.015 0.000 0.822 132 L CB 2.018 44.040 42.059 -0.061 0.000 1.256 132 L HN 0.562 nan 8.230 nan 0.000 0.413 133 T N 1.452 116.046 114.554 0.068 0.000 2.794 133 T HA 0.474 4.826 4.350 0.003 0.000 0.280 133 T C 0.396 175.263 174.700 0.278 0.000 0.987 133 T CA -0.525 61.668 62.100 0.156 0.000 0.993 133 T CB 1.729 70.705 68.868 0.181 0.000 0.939 133 T HN 0.691 nan 8.240 nan 0.000 0.449 134 G N 0.839 109.803 108.800 0.274 0.000 2.503 134 G HA2 0.607 4.569 3.960 0.003 0.000 0.257 134 G HA3 0.607 4.569 3.960 0.003 0.000 0.257 134 G C 0.189 175.310 174.900 0.369 0.000 1.214 134 G CA 0.056 45.353 45.100 0.328 0.000 0.839 134 G HN 1.025 nan 8.290 nan 0.000 0.559 135 G N -0.354 108.662 108.800 0.359 0.000 2.393 135 G HA2 0.609 4.571 3.960 0.003 0.000 0.264 135 G HA3 0.609 4.571 3.960 0.003 0.000 0.264 135 G C -1.539 173.448 174.900 0.144 0.000 1.221 135 G CA -0.145 44.938 45.100 -0.029 0.000 0.912 135 G HN 1.425 nan 8.290 nan 0.000 0.483 136 Y N -2.819 117.376 120.300 -0.176 0.000 2.597 136 Y HA 0.794 5.346 4.550 0.003 0.000 0.340 136 Y C -1.303 174.640 175.900 0.073 0.000 1.097 136 Y CA -1.924 56.194 58.100 0.029 0.000 1.037 136 Y CB 1.567 40.021 38.460 -0.009 0.000 1.305 136 Y HN 0.722 nan 8.280 nan 0.000 0.463 137 W N 2.048 123.435 121.300 0.143 0.000 2.578 137 W HA 0.832 5.493 4.660 0.001 0.000 0.353 137 W C -0.793 175.699 176.519 -0.047 0.000 1.088 137 W CA -0.423 56.890 57.345 -0.053 0.000 1.235 137 W CB 2.024 31.253 29.460 -0.386 0.000 1.362 137 W HN 0.938 nan 8.180 nan 0.000 0.592 138 A N 0.000 122.557 122.820 -0.438 0.000 2.254 138 A HA 0.000 4.322 4.320 0.003 0.000 0.244 138 A CA 0.000 51.812 52.037 -0.375 0.000 0.836 138 A CB 0.000 18.837 19.000 -0.272 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486