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_A 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 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.554 174.900 -0.576 0.000 0.946 0 G CA 0.000 44.654 45.100 -0.743 0.000 0.502 1 S N -0.056 115.080 115.700 -0.940 0.000 2.546 1 S HA 0.803 5.273 4.470 -0.000 0.000 0.274 1 S C -1.194 173.210 174.600 -0.326 0.000 1.121 1 S CA -0.933 57.019 58.200 -0.413 0.000 0.887 1 S CB 2.225 65.288 63.200 -0.227 0.000 1.094 1 S HN 1.019 nan 8.310 nan 0.000 0.474 2 F N 2.361 122.236 119.950 -0.124 0.000 2.408 2 F HA 0.616 5.143 4.527 -0.000 0.000 0.344 2 F C -0.129 175.570 175.800 -0.168 0.000 1.112 2 F CA -0.041 57.939 58.000 -0.034 0.000 1.096 2 F CB 1.522 40.596 39.000 0.123 0.000 1.129 2 F HN 0.662 nan 8.300 nan 0.000 0.486 3 T N 7.819 121.763 114.554 -1.017 0.000 2.788 3 T HA 0.314 4.664 4.350 -0.000 0.000 0.296 3 T C -2.661 171.231 174.700 -1.347 0.000 1.009 3 T CA -1.406 60.078 62.100 -1.027 0.000 0.949 3 T CB 1.105 69.224 68.868 -1.248 0.000 0.946 3 T HN 0.316 nan 8.240 nan 0.000 0.453 4 P HA 0.266 nan 4.420 nan 0.000 0.267 4 P C -0.449 176.682 177.300 -0.281 0.000 1.209 4 P CA -0.067 62.779 63.100 -0.423 0.000 0.763 4 P CB 0.533 32.231 31.700 -0.005 0.000 0.816 5 S N 2.452 118.057 115.700 -0.160 0.000 2.612 5 S HA 0.592 5.062 4.470 -0.000 0.000 0.167 5 S C -0.498 174.145 174.600 0.071 0.000 0.961 5 S CA 0.197 58.384 58.200 -0.021 0.000 1.085 5 S CB -0.701 62.519 63.200 0.034 0.000 1.477 5 S HN 0.765 nan 8.310 nan 0.000 0.413 6 G N 1.794 110.644 108.800 0.082 0.000 2.345 6 G HA2 0.385 4.345 3.960 -0.000 0.000 0.285 6 G HA3 0.385 4.345 3.960 -0.000 0.000 0.285 6 G C -0.465 174.495 174.900 0.100 0.000 1.297 6 G CA 0.149 45.313 45.100 0.106 0.000 0.875 6 G HN 1.143 nan 8.290 nan 0.000 0.506 7 T N -2.444 112.170 114.554 0.101 0.000 2.910 7 T HA 0.762 5.112 4.350 -0.000 0.000 0.279 7 T C -0.071 174.685 174.700 0.094 0.000 0.989 7 T CA -0.061 62.090 62.100 0.084 0.000 0.968 7 T CB 1.806 70.713 68.868 0.065 0.000 1.135 7 T HN 0.757 nan 8.240 nan 0.000 0.562 8 T N 0.517 115.115 114.554 0.072 0.000 2.797 8 T HA 0.668 5.018 4.350 -0.000 0.000 0.279 8 T C 0.132 174.858 174.700 0.044 0.000 0.991 8 T CA -0.650 61.489 62.100 0.065 0.000 0.979 8 T CB 1.160 70.063 68.868 0.060 0.000 0.943 8 T HN 0.990 nan 8.240 nan 0.000 0.444 9 G N 1.575 110.396 108.800 0.035 0.000 2.416 9 G HA2 0.567 4.527 3.960 -0.000 0.000 0.324 9 G HA3 0.567 4.527 3.960 -0.000 0.000 0.324 9 G C -0.654 174.246 174.900 -0.000 0.000 1.194 9 G CA -0.525 44.584 45.100 0.014 0.000 0.922 9 G HN 0.615 nan 8.290 nan 0.000 0.467 10 T N 1.555 116.107 114.554 -0.004 0.000 2.786 10 T HA 0.497 4.847 4.350 -0.000 0.000 0.283 10 T C -0.080 174.609 174.700 -0.018 0.000 0.992 10 T CA -0.250 61.846 62.100 -0.007 0.000 0.954 10 T CB 1.497 70.367 68.868 0.003 0.000 0.934 10 T HN 0.362 nan 8.240 nan 0.000 0.440 11 T N 4.993 119.531 114.554 -0.026 0.000 2.749 11 T HA 0.420 4.770 4.350 -0.000 0.000 0.287 11 T C -0.104 174.591 174.700 -0.009 0.000 0.970 11 T CA -0.702 61.378 62.100 -0.034 0.000 0.980 11 T CB 0.574 69.402 68.868 -0.067 0.000 0.924 11 T HN 0.382 nan 8.240 nan 0.000 0.456 12 K N 2.519 122.917 120.400 -0.003 0.000 2.259 12 K HA 0.743 5.063 4.320 -0.000 0.000 0.252 12 K C -1.306 175.310 176.600 0.028 0.000 0.936 12 K CA -1.002 55.298 56.287 0.021 0.000 0.810 12 K CB 2.252 34.761 32.500 0.015 0.000 1.143 12 K HN 0.294 nan 8.250 nan 0.000 0.427 13 L N 0.779 122.043 121.223 0.068 0.000 2.464 13 L HA 0.394 4.734 4.340 -0.000 0.000 0.266 13 L C -1.340 175.608 176.870 0.130 0.000 0.965 13 L CA 0.035 54.916 54.840 0.068 0.000 0.833 13 L CB 2.504 44.585 42.059 0.037 0.000 1.296 13 L HN 0.540 nan 8.230 nan 0.000 0.405 14 T N 4.207 118.815 114.554 0.090 0.000 2.767 14 T HA 0.597 4.947 4.350 -0.000 0.000 0.284 14 T C -0.457 174.306 174.700 0.104 0.000 0.973 14 T CA -0.299 61.870 62.100 0.114 0.000 0.996 14 T CB 1.255 70.159 68.868 0.060 0.000 0.927 14 T HN 0.382 nan 8.240 nan 0.000 0.456 15 V N 4.479 124.491 119.914 0.164 0.000 2.481 15 V HA 0.696 4.816 4.120 -0.000 0.000 0.286 15 V C 0.768 176.912 176.094 0.083 0.000 1.042 15 V CA -0.557 61.797 62.300 0.090 0.000 0.928 15 V CB 1.542 33.402 31.823 0.061 0.000 0.986 15 V HN 1.120 nan 8.190 nan 0.000 0.462 16 T N 1.182 115.762 114.554 0.044 0.000 2.742 16 T HA 0.610 4.960 4.350 -0.000 0.000 0.282 16 T C -0.509 174.205 174.700 0.024 0.000 1.025 16 T CA -0.893 61.228 62.100 0.035 0.000 1.020 16 T CB 2.145 71.028 68.868 0.025 0.000 1.317 16 T HN 0.472 nan 8.240 nan 0.000 0.538 17 E N 0.339 120.551 120.200 0.019 0.000 2.561 17 E HA 0.292 4.642 4.350 -0.000 0.000 0.254 17 E C 1.060 177.665 176.600 0.009 0.000 1.213 17 E CA -0.911 55.496 56.400 0.013 0.000 0.995 17 E CB 0.780 30.487 29.700 0.012 0.000 1.233 17 E HN 0.627 nan 8.360 nan 0.000 0.556 18 K N 0.356 120.760 120.400 0.007 0.000 2.063 18 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 18 K C 0.830 177.433 176.600 0.005 0.000 1.048 18 K CA 0.655 56.945 56.287 0.005 0.000 0.928 18 K CB -0.213 32.289 32.500 0.004 0.000 0.713 18 K HN 0.464 nan 8.250 nan 0.000 0.442 19 C N 2.987 122.291 119.300 0.005 0.000 2.416 19 C HA 0.268 4.728 4.460 -0.000 0.000 0.355 19 C C -0.148 174.846 174.990 0.007 0.000 1.211 19 C CA -0.528 58.493 59.018 0.005 0.000 1.699 19 C CB -0.886 26.857 27.740 0.005 0.000 2.310 19 C HN 0.372 nan 8.230 nan 0.000 0.539 20 Q N 4.797 124.601 119.800 0.006 0.000 2.325 20 Q HA 0.607 4.947 4.340 -0.000 0.000 0.270 20 Q C -1.569 174.435 176.000 0.006 0.000 1.020 20 Q CA -0.482 55.326 55.803 0.008 0.000 0.785 20 Q CB 1.762 30.504 28.738 0.007 0.000 1.259 20 Q HN 0.681 nan 8.270 nan 0.000 0.452 21 V N 5.281 125.199 119.914 0.007 0.000 2.293 21 V HA 0.407 4.527 4.120 -0.000 0.000 0.275 21 V C -0.294 175.803 176.094 0.005 0.000 1.021 21 V CA -0.624 61.679 62.300 0.005 0.000 0.815 21 V CB 1.044 32.869 31.823 0.004 0.000 1.025 21 V HN 0.728 nan 8.190 nan 0.000 0.448 22 R N 3.281 123.783 120.500 0.004 0.000 2.248 22 R HA 0.543 4.883 4.340 -0.000 0.000 0.328 22 R C -0.805 175.497 176.300 0.003 0.000 1.067 22 R CA -0.258 55.844 56.100 0.004 0.000 0.924 22 R CB 1.302 31.604 30.300 0.003 0.000 1.013 22 R HN 0.513 nan 8.270 nan 0.000 0.454 23 V N 3.306 123.222 119.914 0.002 0.000 2.417 23 V HA 0.617 4.737 4.120 -0.000 0.000 0.291 23 V C 0.852 176.946 176.094 0.001 0.000 1.024 23 V CA -0.128 62.172 62.300 0.001 0.000 0.861 23 V CB 1.163 32.987 31.823 0.001 0.000 0.985 23 V HN 1.081 nan 8.190 nan 0.000 0.436 24 G N 4.753 113.554 108.800 0.000 0.000 2.642 24 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.231 24 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.231 24 G C -0.554 174.346 174.900 -0.000 0.000 1.338 24 G CA -0.296 44.804 45.100 -0.000 0.000 0.883 24 G HN 0.702 nan 8.290 nan 0.000 0.570 25 D N -0.246 120.154 120.400 -0.001 0.000 2.419 25 D HA 0.348 4.988 4.640 -0.000 0.000 0.236 25 D C 1.029 177.329 176.300 -0.001 0.000 1.165 25 D CA -0.148 53.851 54.000 -0.001 0.000 0.882 25 D CB 0.701 41.500 40.800 -0.001 0.000 1.201 25 D HN 0.706 nan 8.370 nan 0.000 0.443 26 L N 1.969 123.191 121.223 -0.001 0.000 2.540 26 L HA 0.151 4.491 4.340 -0.000 0.000 0.276 26 L C 0.431 177.300 176.870 -0.002 0.000 1.212 26 L CA 0.856 55.695 54.840 -0.002 0.000 0.893 26 L CB -0.059 41.999 42.059 -0.003 0.000 1.138 26 L HN 0.575 nan 8.230 nan 0.000 0.491 27 T N 1.415 115.969 114.554 -0.001 0.000 2.865 27 T HA 0.567 4.917 4.350 -0.000 0.000 0.294 27 T C -0.521 174.178 174.700 -0.001 0.000 1.119 27 T CA -0.939 61.160 62.100 -0.001 0.000 1.007 27 T CB 0.974 69.844 68.868 0.003 0.000 1.225 27 T HN 0.316 nan 8.240 nan 0.000 0.515 28 V N 1.542 121.454 119.914 -0.002 0.000 2.439 28 V HA 0.589 4.709 4.120 -0.000 0.000 0.271 28 V C 0.572 176.669 176.094 0.005 0.000 1.040 28 V CA 0.027 62.324 62.300 -0.005 0.000 1.002 28 V CB -0.381 31.434 31.823 -0.014 0.000 1.000 28 V HN 1.239 nan 8.190 nan 0.000 0.477 29 A N 6.188 129.010 122.820 0.003 0.000 2.449 29 A HA 0.886 5.206 4.320 -0.000 0.000 0.302 29 A C -0.614 176.972 177.584 0.003 0.000 1.048 29 A CA -0.883 51.160 52.037 0.010 0.000 0.708 29 A CB 1.738 20.746 19.000 0.013 0.000 1.274 29 A HN 0.729 nan 8.150 nan 0.000 0.410 30 K N 0.591 120.993 120.400 0.003 0.000 2.508 30 K HA 0.606 4.926 4.320 -0.000 0.000 0.260 30 K C -0.356 176.243 176.600 -0.001 0.000 0.949 30 K CA -0.642 55.642 56.287 -0.005 0.000 0.834 30 K CB 2.274 34.764 32.500 -0.017 0.000 1.365 30 K HN 0.880 nan 8.250 nan 0.000 0.437 31 T N -1.532 113.020 114.554 -0.002 0.000 2.868 31 T HA 0.118 4.468 4.350 -0.000 0.000 0.292 31 T C 1.226 175.920 174.700 -0.009 0.000 1.028 31 T CA -0.512 61.588 62.100 -0.001 0.000 1.059 31 T CB 0.805 69.673 68.868 0.000 0.000 0.991 31 T HN 0.739 nan 8.240 nan 0.000 0.531 32 R N 1.176 121.672 120.500 -0.008 0.000 2.152 32 R HA 0.015 4.355 4.340 -0.000 0.000 0.232 32 R C 2.323 178.613 176.300 -0.016 0.000 1.117 32 R CA 1.287 57.376 56.100 -0.019 0.000 0.981 32 R CB -1.257 29.035 30.300 -0.013 0.000 0.870 32 R HN 0.749 nan 8.270 nan 0.000 0.451 33 G N 1.264 110.058 108.800 -0.008 0.000 2.470 33 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 33 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 33 G C 1.244 176.140 174.900 -0.007 0.000 1.121 33 G CA 0.198 45.295 45.100 -0.006 0.000 0.766 33 G HN 0.409 nan 8.290 nan 0.000 0.553 34 Q N -0.583 119.212 119.800 -0.009 0.000 2.425 34 Q HA 0.255 4.595 4.340 -0.000 0.000 0.204 34 Q C 0.900 176.893 176.000 -0.011 0.000 0.933 34 Q CA -0.153 55.645 55.803 -0.008 0.000 0.939 34 Q CB 0.144 28.877 28.738 -0.008 0.000 1.044 34 Q HN 0.397 nan 8.270 nan 0.000 0.513 35 L N 2.484 123.696 121.223 -0.019 0.000 2.672 35 L HA 0.112 4.452 4.340 -0.000 0.000 0.238 35 L C 0.523 177.389 176.870 -0.007 0.000 1.392 35 L CA -0.422 54.404 54.840 -0.024 0.000 1.238 35 L CB -0.999 41.030 42.059 -0.050 0.000 1.548 35 L HN 0.111 nan 8.230 nan 0.000 0.423 36 T N -4.383 110.172 114.554 0.002 0.000 2.849 36 T HA 0.137 4.487 4.350 -0.000 0.000 0.284 36 T C 0.116 174.826 174.700 0.018 0.000 1.004 36 T CA -0.910 61.195 62.100 0.008 0.000 1.021 36 T CB 1.510 70.382 68.868 0.007 0.000 1.013 36 T HN 0.114 nan 8.240 nan 0.000 0.527 37 D N 0.570 120.979 120.400 0.016 0.000 2.493 37 D HA 0.313 4.953 4.640 -0.000 0.000 0.240 37 D C 1.224 177.539 176.300 0.026 0.000 1.142 37 D CA 1.344 55.356 54.000 0.020 0.000 0.872 37 D CB -0.097 40.707 40.800 0.008 0.000 1.173 37 D HN 1.103 nan 8.370 nan 0.000 0.467 38 A N 2.306 125.153 122.820 0.045 0.000 3.172 38 A HA -0.159 4.162 4.320 -0.000 0.000 0.263 38 A C 0.907 178.578 177.584 0.144 0.000 1.215 38 A CA 1.025 53.098 52.037 0.061 0.000 1.065 38 A CB -2.263 16.723 19.000 -0.024 0.000 1.148 38 A HN 1.234 nan 8.150 nan 0.000 0.904 39 A N 0.704 123.586 122.820 0.104 0.000 2.524 39 A HA 0.506 4.826 4.320 -0.000 0.000 0.250 39 A C -1.344 176.309 177.584 0.114 0.000 1.078 39 A CA -0.154 51.937 52.037 0.091 0.000 0.761 39 A CB -0.197 18.825 19.000 0.037 0.000 1.012 39 A HN 0.543 nan 8.150 nan 0.000 0.500 40 P HA 0.164 nan 4.420 nan 0.000 0.271 40 P C 0.310 177.534 177.300 -0.127 0.000 1.220 40 P CA 0.110 63.161 63.100 -0.081 0.000 0.768 40 P CB 0.869 32.541 31.700 -0.045 0.000 0.848 41 I N 1.209 121.651 120.570 -0.214 0.000 2.810 41 I HA 0.268 4.438 4.170 -0.000 0.000 0.262 41 I C 1.248 177.273 176.117 -0.153 0.000 1.131 41 I CA 0.825 62.037 61.300 -0.147 0.000 1.453 41 I CB 0.129 38.050 38.000 -0.131 0.000 1.161 41 I HN 0.533 nan 8.210 nan 0.000 0.444 42 G N 0.847 109.512 108.800 -0.225 0.000 2.325 42 G HA2 0.295 4.255 3.960 -0.000 0.000 0.297 42 G HA3 0.295 4.255 3.960 -0.000 0.000 0.297 42 G C -3.182 171.587 174.900 -0.218 0.000 1.448 42 G CA -0.609 44.383 45.100 -0.179 0.000 0.838 42 G HN -0.255 nan 8.290 nan 0.000 0.579 43 P HA 0.658 nan 4.420 nan 0.000 0.285 43 P C -0.887 176.349 177.300 -0.106 0.000 1.269 43 P CA -0.682 62.337 63.100 -0.136 0.000 0.844 43 P CB 2.323 33.971 31.700 -0.088 0.000 1.094 44 V N 1.417 121.275 119.914 -0.094 0.000 2.443 44 V HA 0.282 4.402 4.120 -0.000 0.000 0.293 44 V C 0.612 176.690 176.094 -0.027 0.000 1.021 44 V CA -0.523 61.739 62.300 -0.064 0.000 0.848 44 V CB 1.397 33.168 31.823 -0.086 0.000 0.998 44 V HN 0.742 nan 8.190 nan 0.000 0.424 45 T N 2.451 116.994 114.554 -0.019 0.000 2.907 45 T HA 0.682 5.032 4.350 -0.000 0.000 0.298 45 T C -0.439 174.276 174.700 0.024 0.000 1.017 45 T CA -0.510 61.580 62.100 -0.017 0.000 1.118 45 T CB 1.524 70.375 68.868 -0.029 0.000 0.948 45 T HN 0.351 nan 8.240 nan 0.000 0.531 46 V N 3.533 123.458 119.914 0.020 0.000 2.577 46 V HA 0.464 4.584 4.120 -0.000 0.000 0.303 46 V C -0.808 175.294 176.094 0.013 0.000 1.042 46 V CA -0.803 61.564 62.300 0.112 0.000 0.872 46 V CB 1.820 33.871 31.823 0.380 0.000 0.998 46 V HN 0.895 nan 8.190 nan 0.000 0.423 47 Q N 3.182 123.018 119.800 0.060 0.000 2.337 47 Q HA 0.663 5.003 4.340 -0.000 0.000 0.264 47 Q C -0.425 175.630 176.000 0.091 0.000 1.007 47 Q CA -0.193 55.625 55.803 0.024 0.000 0.727 47 Q CB 2.441 31.178 28.738 -0.002 0.000 1.256 47 Q HN 0.906 nan 8.270 nan 0.000 0.467 48 A N 3.086 125.980 122.820 0.124 0.000 2.303 48 A HA 0.846 5.166 4.320 -0.000 0.000 0.317 48 A C -0.744 176.892 177.584 0.087 0.000 1.149 48 A CA -0.323 51.800 52.037 0.143 0.000 0.822 48 A CB 0.666 19.794 19.000 0.213 0.000 1.131 48 A HN 0.574 nan 8.150 nan 0.000 0.493 49 L N 0.566 121.833 121.223 0.073 0.000 2.455 49 L HA 0.655 4.995 4.340 -0.000 0.000 0.264 49 L C 0.898 177.787 176.870 0.032 0.000 0.968 49 L CA 0.608 55.474 54.840 0.044 0.000 0.827 49 L CB 2.123 44.203 42.059 0.035 0.000 1.317 49 L HN 1.373 nan 8.230 nan 0.000 0.407 50 G N 1.203 110.011 108.800 0.014 0.000 2.160 50 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.251 50 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.251 50 G C 0.323 175.202 174.900 -0.035 0.000 1.008 50 G CA 0.296 45.391 45.100 -0.009 0.000 0.724 50 G HN 0.671 nan 8.290 nan 0.000 0.514 51 C N 0.430 119.720 119.300 -0.017 0.000 2.647 51 C HA 0.310 4.770 4.460 -0.000 0.000 0.296 51 C C 1.743 176.712 174.990 -0.035 0.000 1.403 51 C CA -0.300 58.693 59.018 -0.043 0.000 1.781 51 C CB -0.378 27.370 27.740 0.013 0.000 2.464 51 C HN 0.473 nan 8.230 nan 0.000 0.559 52 D N 2.148 122.529 120.400 -0.031 0.000 2.182 52 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 52 D C 1.811 178.087 176.300 -0.040 0.000 0.986 52 D CA 1.493 55.479 54.000 -0.022 0.000 0.847 52 D CB 0.086 40.875 40.800 -0.020 0.000 0.942 52 D HN 0.574 nan 8.370 nan 0.000 0.467 53 A N -0.173 122.604 122.820 -0.071 0.000 2.535 53 A HA 0.212 4.532 4.320 -0.000 0.000 0.273 53 A C 0.463 177.980 177.584 -0.111 0.000 1.267 53 A CA -0.245 51.744 52.037 -0.080 0.000 0.940 53 A CB 0.478 19.429 19.000 -0.080 0.000 1.101 53 A HN -0.111 nan 8.150 nan 0.000 0.521 54 R N -0.332 120.096 120.500 -0.121 0.000 2.837 54 R HA 0.445 4.785 4.340 -0.000 0.000 0.271 54 R C -1.110 175.167 176.300 -0.038 0.000 0.993 54 R CA -0.572 55.448 56.100 -0.133 0.000 0.931 54 R CB 0.883 30.976 30.300 -0.346 0.000 1.206 54 R HN 0.349 nan 8.270 nan 0.000 0.474 55 Q N 0.997 120.817 119.800 0.034 0.000 2.349 55 Q HA 0.270 4.610 4.340 -0.000 0.000 0.254 55 Q C -0.225 175.843 176.000 0.113 0.000 0.980 55 Q CA -0.471 55.356 55.803 0.041 0.000 0.924 55 Q CB 1.726 30.524 28.738 0.101 0.000 1.209 55 Q HN 0.232 nan 8.270 nan 0.000 0.445 56 V N 2.279 122.216 119.914 0.038 0.000 2.788 56 V HA 0.263 4.383 4.120 -0.000 0.000 0.307 56 V C 0.192 176.408 176.094 0.203 0.000 1.069 56 V CA 0.446 62.840 62.300 0.156 0.000 1.173 56 V CB 0.706 32.644 31.823 0.191 0.000 0.925 56 V HN 0.862 nan 8.190 nan 0.000 0.492 57 A N 6.044 129.116 122.820 0.420 0.000 2.556 57 A HA 0.873 5.193 4.320 -0.000 0.000 0.294 57 A C -1.567 176.377 177.584 0.601 0.000 1.091 57 A CA -0.641 51.730 52.037 0.557 0.000 0.704 57 A CB 1.666 21.084 19.000 0.697 0.000 1.300 57 A HN 0.567 nan 8.150 nan 0.000 0.406 58 L N 1.118 122.615 121.223 0.457 0.000 2.385 58 L HA 0.578 4.918 4.340 -0.000 0.000 0.273 58 L C -0.222 176.613 176.870 -0.058 0.000 0.990 58 L CA -0.390 54.595 54.840 0.240 0.000 0.821 58 L CB 1.539 43.704 42.059 0.176 0.000 1.279 58 L HN 0.938 nan 8.230 nan 0.000 0.412 59 K N 2.000 122.199 120.400 -0.336 0.000 2.274 59 K HA 0.755 5.075 4.320 -0.000 0.000 0.262 59 K C -0.374 176.106 176.600 -0.200 0.000 0.961 59 K CA -0.396 55.571 56.287 -0.533 0.000 0.833 59 K CB 1.978 33.757 32.500 -1.202 0.000 1.102 59 K HN 0.755 nan 8.250 nan 0.000 0.436 60 A N 3.337 126.099 122.820 -0.097 0.000 2.371 60 A HA 0.137 4.457 4.320 -0.000 0.000 0.257 60 A C -0.368 177.317 177.584 0.167 0.000 1.089 60 A CA -0.386 51.688 52.037 0.062 0.000 0.794 60 A CB 0.432 19.587 19.000 0.259 0.000 1.029 60 A HN 0.930 nan 8.150 nan 0.000 0.488 61 D N 1.199 121.687 120.400 0.146 0.000 2.419 61 D HA 0.038 4.678 4.640 -0.000 0.000 0.236 61 D C 1.381 177.819 176.300 0.229 0.000 1.165 61 D CA 1.034 55.125 54.000 0.153 0.000 0.882 61 D CB 0.590 41.440 40.800 0.082 0.000 1.201 61 D HN 0.443 nan 8.370 nan 0.000 0.443 62 T N 1.554 116.194 114.554 0.142 0.000 2.699 62 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 62 T C 0.860 175.402 174.700 -0.263 0.000 1.036 62 T CA 1.547 63.590 62.100 -0.094 0.000 1.147 62 T CB -0.224 68.601 68.868 -0.072 0.000 0.862 62 T HN 0.489 nan 8.240 nan 0.000 0.446 63 D N 0.871 121.225 120.400 -0.076 0.000 2.378 63 D HA 0.033 4.673 4.640 -0.000 0.000 0.227 63 D C 1.157 177.464 176.300 0.012 0.000 1.012 63 D CA 0.498 54.489 54.000 -0.016 0.000 0.905 63 D CB -0.370 40.449 40.800 0.032 0.000 0.895 63 D HN 0.499 nan 8.370 nan 0.000 0.532 64 N N -0.755 117.868 118.700 -0.129 0.000 2.203 64 N HA 0.135 4.875 4.740 -0.000 0.000 0.207 64 N C -0.430 174.576 175.510 -0.840 0.000 1.130 64 N CA -0.269 52.569 53.050 -0.355 0.000 0.861 64 N CB 0.600 39.055 38.487 -0.053 0.000 1.005 64 N HN 0.089 nan 8.380 nan 0.000 0.507 65 F N -1.079 118.402 119.950 -0.781 0.000 2.645 65 F HA 0.657 5.184 4.527 0.000 0.000 0.310 65 F C -1.543 174.164 175.800 -0.154 0.000 1.102 65 F CA -0.909 56.690 58.000 -0.667 0.000 0.952 65 F CB 1.588 40.313 39.000 -0.459 0.000 1.326 65 F HN -0.283 nan 8.300 nan 0.000 0.456 66 E N 1.527 121.831 120.200 0.174 0.000 2.478 66 E HA 0.114 4.464 4.350 -0.000 0.000 0.293 66 E C -1.630 175.097 176.600 0.210 0.000 1.011 66 E CA -0.794 55.722 56.400 0.193 0.000 0.834 66 E CB 1.786 31.654 29.700 0.280 0.000 1.226 66 E HN 0.866 nan 8.360 nan 0.000 0.419 67 Q N 1.421 121.306 119.800 0.142 0.000 2.451 67 Q HA -0.287 4.053 4.340 -0.000 0.000 0.305 67 Q C 0.394 176.428 176.000 0.058 0.000 1.345 67 Q CA 1.466 57.325 55.803 0.094 0.000 0.854 67 Q CB -1.770 27.021 28.738 0.088 0.000 1.162 67 Q HN 1.182 nan 8.270 nan 0.000 0.440 68 G N -0.036 108.775 108.800 0.017 0.000 2.196 68 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.268 68 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.268 68 G C 0.003 174.818 174.900 -0.141 0.000 0.975 68 G CA 0.997 46.051 45.100 -0.077 0.000 0.648 68 G HN 0.468 nan 8.290 nan 0.000 0.538 69 K N -0.600 119.771 120.400 -0.050 0.000 2.164 69 K HA 0.679 4.999 4.320 -0.000 0.000 0.258 69 K C -0.523 176.051 176.600 -0.043 0.000 0.951 69 K CA -0.749 55.573 56.287 0.058 0.000 0.844 69 K CB 1.155 33.837 32.500 0.305 0.000 1.099 69 K HN 0.075 nan 8.250 nan 0.000 0.435 70 F N 2.456 122.500 119.950 0.156 0.000 2.432 70 F HA 0.555 5.082 4.527 -0.000 0.000 0.329 70 F C -0.154 175.684 175.800 0.064 0.000 1.076 70 F CA -0.667 57.293 58.000 -0.065 0.000 1.018 70 F CB 1.000 39.945 39.000 -0.092 0.000 1.201 70 F HN 0.399 nan 8.300 nan 0.000 0.489 71 F N 0.079 120.168 119.950 0.232 0.000 2.665 71 F HA 0.625 5.152 4.527 0.000 0.000 0.308 71 F C -1.832 173.986 175.800 0.031 0.000 1.112 71 F CA -1.497 56.515 58.000 0.020 0.000 0.972 71 F CB 0.326 39.151 39.000 -0.292 0.000 1.295 71 F HN 0.106 nan 8.300 nan 0.000 0.440 72 L N 2.693 124.045 121.223 0.215 0.000 2.436 72 L HA 0.530 4.870 4.340 -0.000 0.000 0.265 72 L C -0.368 176.707 176.870 0.341 0.000 1.168 72 L CA -0.104 54.860 54.840 0.206 0.000 0.815 72 L CB 0.958 43.118 42.059 0.168 0.000 1.109 72 L HN 0.690 nan 8.230 nan 0.000 0.462 73 I N 0.483 121.230 120.570 0.294 0.000 2.608 73 I HA 0.424 4.594 4.170 -0.000 0.000 0.295 73 I C 0.028 176.164 176.117 0.031 0.000 1.049 73 I CA -0.172 61.268 61.300 0.233 0.000 1.063 73 I CB 1.973 40.093 38.000 0.202 0.000 1.248 73 I HN 0.711 nan 8.210 nan 0.000 0.424 74 S N 3.839 119.423 115.700 -0.194 0.000 2.589 74 S HA 0.140 4.610 4.470 -0.000 0.000 0.265 74 S C 0.680 175.121 174.600 -0.265 0.000 1.342 74 S CA -0.260 57.603 58.200 -0.561 0.000 1.005 74 S CB 0.555 63.390 63.200 -0.608 0.000 0.909 74 S HN 0.643 nan 8.310 nan 0.000 0.555 75 D N 1.563 121.806 120.400 -0.262 0.000 2.149 75 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 75 D C 1.599 177.839 176.300 -0.101 0.000 0.990 75 D CA 1.700 55.616 54.000 -0.141 0.000 0.839 75 D CB -0.481 40.246 40.800 -0.122 0.000 0.948 75 D HN 0.832 nan 8.370 nan 0.000 0.460 76 N N -0.029 118.603 118.700 -0.114 0.000 2.461 76 N HA -0.089 4.651 4.740 -0.000 0.000 0.188 76 N C 0.328 175.802 175.510 -0.059 0.000 1.134 76 N CA 0.471 53.476 53.050 -0.075 0.000 0.878 76 N CB -0.161 38.283 38.487 -0.070 0.000 0.972 76 N HN -0.034 nan 8.380 nan 0.000 0.456 77 N N -0.712 117.951 118.700 -0.063 0.000 2.936 77 N HA -0.235 4.505 4.740 -0.000 0.000 0.236 77 N C 0.764 176.253 175.510 -0.034 0.000 0.930 77 N CA 1.309 54.340 53.050 -0.032 0.000 0.966 77 N CB -1.149 37.328 38.487 -0.018 0.000 1.090 77 N HN 0.532 nan 8.380 nan 0.000 0.592 78 R N -0.115 120.354 120.500 -0.052 0.000 2.066 78 R HA 0.104 4.444 4.340 -0.000 0.000 0.224 78 R C -0.609 175.661 176.300 -0.050 0.000 1.122 78 R CA 1.077 57.149 56.100 -0.048 0.000 0.974 78 R CB 0.185 30.460 30.300 -0.042 0.000 0.871 78 R HN 0.224 nan 8.270 nan 0.000 0.435 79 D N 1.292 121.675 120.400 -0.029 0.000 2.193 79 D HA 0.174 4.814 4.640 -0.000 0.000 0.244 79 D C -0.788 175.573 176.300 0.102 0.000 1.064 79 D CA -0.090 53.935 54.000 0.041 0.000 0.845 79 D CB 1.947 42.833 40.800 0.143 0.000 1.148 79 D HN 0.052 nan 8.370 nan 0.000 0.464 80 K N 1.050 121.400 120.400 -0.082 0.000 2.123 80 K HA 0.517 4.837 4.320 -0.000 0.000 0.259 80 K C -0.725 175.724 176.600 -0.252 0.000 0.960 80 K CA -0.964 55.152 56.287 -0.286 0.000 0.872 80 K CB 1.903 33.837 32.500 -0.942 0.000 1.079 80 K HN 0.131 nan 8.250 nan 0.000 0.440 81 L N 3.452 124.553 121.223 -0.203 0.000 2.388 81 L HA 0.322 4.662 4.340 -0.000 0.000 0.267 81 L C -1.548 175.282 176.870 -0.067 0.000 0.995 81 L CA -0.399 54.325 54.840 -0.194 0.000 0.864 81 L CB 0.354 42.234 42.059 -0.299 0.000 1.216 81 L HN 0.472 nan 8.230 nan 0.000 0.430 82 Y N 4.099 124.459 120.300 0.100 0.000 2.511 82 Y HA 0.432 4.982 4.550 -0.000 0.000 0.332 82 Y C 0.748 176.723 175.900 0.124 0.000 1.177 82 Y CA 0.381 58.586 58.100 0.175 0.000 1.422 82 Y CB 0.824 39.359 38.460 0.124 0.000 1.271 82 Y HN 0.507 nan 8.280 nan 0.000 0.550 83 V N 0.451 120.546 119.914 0.301 0.000 3.102 83 V HA 0.617 4.737 4.120 -0.000 0.000 0.312 83 V C -0.899 175.296 176.094 0.169 0.000 1.135 83 V CA -1.204 61.199 62.300 0.172 0.000 1.022 83 V CB 2.326 34.190 31.823 0.068 0.000 1.056 83 V HN 0.672 nan 8.190 nan 0.000 0.436 84 N N 1.330 120.098 118.700 0.113 0.000 2.405 84 N HA 0.685 5.425 4.740 -0.000 0.000 0.299 84 N C -1.151 174.338 175.510 -0.035 0.000 1.075 84 N CA -0.328 52.763 53.050 0.068 0.000 0.884 84 N CB 2.151 40.680 38.487 0.070 0.000 1.194 84 N HN 0.763 nan 8.380 nan 0.000 0.491 85 I N 1.463 121.878 120.570 -0.259 0.000 2.406 85 I HA 0.426 4.596 4.170 -0.000 0.000 0.290 85 I C 0.091 175.864 176.117 -0.573 0.000 0.999 85 I CA -0.578 60.384 61.300 -0.565 0.000 1.124 85 I CB 1.703 39.029 38.000 -1.123 0.000 1.289 85 I HN 0.232 nan 8.210 nan 0.000 0.441 86 R N 8.341 128.660 120.500 -0.301 0.000 2.535 86 R HA 0.465 4.805 4.340 -0.000 0.000 0.274 86 R C -2.953 173.294 176.300 -0.088 0.000 1.090 86 R CA -1.429 54.592 56.100 -0.132 0.000 0.930 86 R CB 2.705 32.991 30.300 -0.023 0.000 1.223 86 R HN 0.224 nan 8.270 nan 0.000 0.441 87 P HA 0.027 nan 4.420 nan 0.000 0.271 87 P C 0.467 177.834 177.300 0.112 0.000 1.216 87 P CA -0.073 63.023 63.100 -0.008 0.000 0.776 87 P CB 1.392 33.047 31.700 -0.076 0.000 0.881 88 T N -1.538 113.116 114.554 0.166 0.000 2.995 88 T HA -0.082 4.268 4.350 -0.000 0.000 0.269 88 T C 0.672 175.457 174.700 0.143 0.000 1.091 88 T CA 0.582 62.765 62.100 0.139 0.000 1.128 88 T CB -0.665 68.272 68.868 0.116 0.000 0.891 88 T HN 0.490 nan 8.240 nan 0.000 0.492 89 D N 1.172 121.702 120.400 0.217 0.000 2.478 89 D HA 0.140 4.780 4.640 -0.000 0.000 0.274 89 D C 0.415 176.824 176.300 0.182 0.000 1.234 89 D CA -0.979 53.149 54.000 0.212 0.000 1.069 89 D CB 0.078 41.059 40.800 0.301 0.000 1.113 89 D HN -0.075 nan 8.370 nan 0.000 0.571 90 N N -0.871 117.927 118.700 0.164 0.000 2.322 90 N HA 0.055 4.795 4.740 -0.000 0.000 0.216 90 N C -0.328 175.263 175.510 0.135 0.000 1.144 90 N CA -0.074 53.049 53.050 0.122 0.000 0.830 90 N CB -0.109 38.430 38.487 0.085 0.000 1.034 90 N HN 0.449 nan 8.380 nan 0.000 0.484 91 S N -0.275 115.545 115.700 0.202 0.000 2.580 91 S HA 0.559 5.029 4.470 -0.000 0.000 0.274 91 S C 0.339 175.053 174.600 0.190 0.000 1.329 91 S CA -0.919 57.382 58.200 0.169 0.000 1.036 91 S CB 1.978 65.279 63.200 0.169 0.000 0.919 91 S HN 0.208 nan 8.310 nan 0.000 0.515 92 A N 2.432 125.264 122.820 0.020 0.000 2.289 92 A HA 0.625 4.945 4.320 -0.000 0.000 0.298 92 A C -0.904 176.558 177.584 -0.205 0.000 1.208 92 A CA -0.759 51.263 52.037 -0.025 0.000 0.845 92 A CB -0.199 18.749 19.000 -0.088 0.000 1.125 92 A HN 0.803 nan 8.150 nan 0.000 0.517 93 W N 0.231 121.278 121.300 -0.421 0.000 2.975 93 W HA 0.680 5.340 4.660 0.001 0.000 0.342 93 W C -0.154 175.897 176.519 -0.780 0.000 1.168 93 W CA -0.160 56.738 57.345 -0.746 0.000 1.141 93 W CB 1.909 30.647 29.460 -1.204 0.000 1.445 93 W HN 0.560 nan 8.180 nan 0.000 0.560 94 T N 0.817 114.829 114.554 -0.903 0.000 2.900 94 T HA 0.560 4.910 4.350 -0.000 0.000 0.295 94 T C -0.830 173.347 174.700 -0.872 0.000 1.044 94 T CA -0.645 60.925 62.100 -0.885 0.000 0.995 94 T CB 1.688 69.879 68.868 -1.128 0.000 1.072 94 T HN 0.163 nan 8.240 nan 0.000 0.473 95 T N 2.704 117.044 114.554 -0.358 0.000 2.794 95 T HA 0.523 4.873 4.350 -0.000 0.000 0.280 95 T C -0.932 173.701 174.700 -0.112 0.000 0.987 95 T CA -0.531 61.525 62.100 -0.074 0.000 0.993 95 T CB 0.832 69.803 68.868 0.172 0.000 0.939 95 T HN 0.532 nan 8.240 nan 0.000 0.449 96 D N 3.151 123.524 120.400 -0.046 0.000 2.386 96 D HA 0.175 4.815 4.640 -0.000 0.000 0.247 96 D C -0.127 176.172 176.300 -0.003 0.000 1.336 96 D CA -0.484 53.538 54.000 0.036 0.000 0.976 96 D CB 0.330 41.248 40.800 0.197 0.000 1.257 96 D HN 0.509 nan 8.370 nan 0.000 0.570 97 N N 3.103 121.765 118.700 -0.064 0.000 2.667 97 N HA -0.223 4.517 4.740 -0.000 0.000 0.263 97 N C 0.950 176.117 175.510 -0.572 0.000 1.038 97 N CA 2.098 55.084 53.050 -0.107 0.000 0.749 97 N CB -0.966 37.565 38.487 0.074 0.000 0.892 97 N HN 0.851 nan 8.380 nan 0.000 0.546 98 G N -1.993 106.209 108.800 -0.998 0.000 2.199 98 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.254 98 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.254 98 G C 0.014 174.615 174.900 -0.498 0.000 0.982 98 G CA 0.256 44.357 45.100 -1.664 0.000 0.632 98 G HN 0.816 nan 8.290 nan 0.000 0.529 99 V N 0.811 120.598 119.914 -0.212 0.000 2.398 99 V HA 0.684 4.804 4.120 -0.000 0.000 0.286 99 V C -0.458 175.767 176.094 0.218 0.000 1.026 99 V CA -0.734 61.564 62.300 -0.005 0.000 0.868 99 V CB 1.623 33.484 31.823 0.063 0.000 0.982 99 V HN 0.326 nan 8.190 nan 0.000 0.443 100 F N 7.764 127.762 119.950 0.080 0.000 2.325 100 F HA 0.654 5.182 4.527 0.001 0.000 0.369 100 F C -0.430 175.523 175.800 0.255 0.000 1.095 100 F CA -0.988 57.054 58.000 0.070 0.000 1.082 100 F CB 0.612 39.559 39.000 -0.088 0.000 1.289 100 F HN 0.572 nan 8.300 nan 0.000 0.462 101 Y N 2.839 123.017 120.300 -0.204 0.000 2.509 101 Y HA 0.593 5.143 4.550 -0.001 0.000 0.341 101 Y C -0.793 174.706 175.900 -0.668 0.000 1.038 101 Y CA -1.659 56.281 58.100 -0.267 0.000 1.089 101 Y CB 0.913 39.151 38.460 -0.369 0.000 1.241 101 Y HN 0.434 nan 8.280 nan 0.000 0.468 102 K N 1.855 121.701 120.400 -0.922 0.000 2.249 102 K HA 0.175 4.495 4.320 -0.000 0.000 0.280 102 K C 0.161 176.396 176.600 -0.609 0.000 1.033 102 K CA -0.321 55.071 56.287 -1.491 0.000 0.946 102 K CB 0.630 32.100 32.500 -1.717 0.000 1.005 102 K HN 0.859 nan 8.250 nan 0.000 0.469 103 N N 1.996 120.354 118.700 -0.571 0.000 2.166 103 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 103 N C -0.596 174.818 175.510 -0.160 0.000 1.019 103 N CA 1.169 54.067 53.050 -0.253 0.000 0.856 103 N CB 0.008 38.356 38.487 -0.232 0.000 0.993 103 N HN 0.578 nan 8.380 nan 0.000 0.426 104 D N -1.033 119.228 120.400 -0.230 0.000 2.228 104 D HA 0.270 4.910 4.640 -0.000 0.000 0.247 104 D C -0.039 176.182 176.300 -0.132 0.000 0.995 104 D CA -0.734 53.182 54.000 -0.139 0.000 0.903 104 D CB 2.341 43.071 40.800 -0.117 0.000 1.205 104 D HN -0.089 nan 8.370 nan 0.000 0.459 105 V N -0.703 119.170 119.914 -0.068 0.000 3.185 105 V HA 0.861 4.981 4.120 -0.000 0.000 0.305 105 V C 0.653 176.728 176.094 -0.032 0.000 1.090 105 V CA -0.137 62.133 62.300 -0.050 0.000 1.107 105 V CB 0.497 32.298 31.823 -0.036 0.000 1.061 105 V HN 0.793 nan 8.190 nan 0.000 0.480 106 G N 1.268 110.063 108.800 -0.007 0.000 2.316 106 G HA2 0.158 4.118 3.960 -0.000 0.000 0.468 106 G HA3 0.158 4.118 3.960 -0.000 0.000 0.468 106 G C -0.561 174.392 174.900 0.087 0.000 1.523 106 G CA -0.338 44.783 45.100 0.036 0.000 0.972 106 G HN 1.204 nan 8.290 nan 0.000 0.667 107 S N 0.775 116.532 115.700 0.095 0.000 4.139 107 S HA 0.253 4.723 4.470 -0.000 0.000 0.215 107 S C 0.064 174.779 174.600 0.193 0.000 1.390 107 S CA -0.259 58.014 58.200 0.122 0.000 0.885 107 S CB -0.326 62.915 63.200 0.069 0.000 1.560 107 S HN 0.570 nan 8.310 nan 0.000 0.449 108 W N 2.560 123.891 121.300 0.051 0.000 2.181 108 W HA 0.491 5.151 4.660 0.000 0.000 0.335 108 W C 0.438 177.027 176.519 0.118 0.000 1.310 108 W CA 0.024 57.423 57.345 0.090 0.000 1.226 108 W CB 0.450 29.981 29.460 0.119 0.000 1.155 108 W HN 0.430 nan 8.180 nan 0.000 0.565 109 G N 2.588 111.056 108.800 -0.554 0.000 2.566 109 G HA2 0.707 4.667 3.960 -0.000 0.000 0.311 109 G HA3 0.707 4.667 3.960 -0.000 0.000 0.311 109 G C -0.874 173.175 174.900 -1.418 0.000 1.322 109 G CA -0.134 44.565 45.100 -0.669 0.000 0.969 109 G HN 1.047 nan 8.290 nan 0.000 0.490 110 G N -0.031 107.986 108.800 -1.304 0.000 2.428 110 G HA2 0.457 4.417 3.960 -0.000 0.000 0.304 110 G HA3 0.457 4.417 3.960 -0.000 0.000 0.304 110 G C -1.851 172.802 174.900 -0.411 0.000 1.303 110 G CA -0.716 43.750 45.100 -1.058 0.000 0.825 110 G HN 0.576 nan 8.290 nan 0.000 0.484 111 I N 1.096 121.615 120.570 -0.084 0.000 2.404 111 I HA 0.454 4.624 4.170 -0.000 0.000 0.293 111 I C -0.380 175.815 176.117 0.130 0.000 0.992 111 I CA -0.949 60.362 61.300 0.020 0.000 1.149 111 I CB 1.454 39.455 38.000 0.002 0.000 1.315 111 I HN 0.260 nan 8.210 nan 0.000 0.446 112 I N 4.998 125.602 120.570 0.056 0.000 2.321 112 I HA 0.347 4.517 4.170 -0.000 0.000 0.291 112 I C 0.791 176.835 176.117 -0.121 0.000 0.998 112 I CA -0.193 61.075 61.300 -0.053 0.000 1.227 112 I CB 1.387 39.293 38.000 -0.156 0.000 1.368 112 I HN 0.567 nan 8.210 nan 0.000 0.466 113 G N 7.202 115.945 108.800 -0.096 0.000 2.377 113 G HA2 0.565 4.525 3.960 -0.000 0.000 0.299 113 G HA3 0.565 4.525 3.960 -0.000 0.000 0.299 113 G C -0.373 174.267 174.900 -0.435 0.000 1.150 113 G CA -0.390 44.546 45.100 -0.274 0.000 0.847 113 G HN 0.391 nan 8.290 nan 0.000 0.501 114 I N 1.672 121.871 120.570 -0.619 0.000 2.362 114 I HA 0.361 4.531 4.170 -0.000 0.000 0.289 114 I C -0.974 174.790 176.117 -0.587 0.000 0.994 114 I CA -1.076 59.957 61.300 -0.444 0.000 1.158 114 I CB 0.806 38.630 38.000 -0.294 0.000 1.315 114 I HN 0.376 nan 8.210 nan 0.000 0.451 115 Y N 4.083 124.329 120.300 -0.090 0.000 2.462 115 Y HA 0.433 4.983 4.550 0.000 0.000 0.346 115 Y C 0.320 176.203 175.900 -0.028 0.000 0.976 115 Y CA -1.165 56.903 58.100 -0.055 0.000 1.044 115 Y CB 1.773 40.202 38.460 -0.052 0.000 1.230 115 Y HN 0.175 nan 8.280 nan 0.000 0.455 116 V N 2.276 122.263 119.914 0.122 0.000 2.599 116 V HA -0.082 4.038 4.120 -0.000 0.000 0.300 116 V C -0.141 176.015 176.094 0.104 0.000 1.034 116 V CA 0.426 62.776 62.300 0.083 0.000 1.115 116 V CB 0.417 32.267 31.823 0.044 0.000 0.934 116 V HN 0.690 nan 8.190 nan 0.000 0.485 117 D N 4.255 124.725 120.400 0.117 0.000 2.473 117 D HA 0.523 5.163 4.640 -0.000 0.000 0.226 117 D C 0.244 176.591 176.300 0.079 0.000 1.089 117 D CA 0.946 55.008 54.000 0.103 0.000 0.883 117 D CB 0.395 41.280 40.800 0.141 0.000 1.029 117 D HN 1.024 nan 8.370 nan 0.000 0.517 118 G N 3.240 112.066 108.800 0.043 0.000 2.879 118 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.686 118 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.686 118 G C -0.297 174.620 174.900 0.030 0.000 1.115 118 G CA -0.452 44.662 45.100 0.024 0.000 0.770 118 G HN 0.744 nan 8.290 nan 0.000 0.601 119 Q N 0.557 120.366 119.800 0.016 0.000 2.263 119 Q HA 0.428 4.768 4.340 -0.000 0.000 0.289 119 Q C 0.323 176.332 176.000 0.015 0.000 1.061 119 Q CA 0.974 56.785 55.803 0.012 0.000 0.927 119 Q CB 0.671 29.412 28.738 0.005 0.000 1.154 119 Q HN 0.662 nan 8.270 nan 0.000 0.378 120 Q N 2.333 122.139 119.800 0.009 0.000 2.506 120 Q HA 0.120 4.460 4.340 -0.000 0.000 0.380 120 Q C -0.095 175.895 176.000 -0.017 0.000 0.867 120 Q CA 0.250 56.055 55.803 0.004 0.000 1.093 120 Q CB 0.788 29.532 28.738 0.009 0.000 1.388 120 Q HN 0.976 nan 8.270 nan 0.000 0.400 121 T N -3.570 110.978 114.554 -0.009 0.000 3.163 121 T HA -0.022 4.328 4.350 -0.000 0.000 0.260 121 T C 0.824 175.518 174.700 -0.009 0.000 1.156 121 T CA 0.844 62.937 62.100 -0.012 0.000 1.072 121 T CB -0.155 68.710 68.868 -0.006 0.000 0.937 121 T HN 0.268 nan 8.240 nan 0.000 0.528 122 N N 0.324 119.020 118.700 -0.006 0.000 2.230 122 N HA 0.119 4.859 4.740 -0.000 0.000 0.202 122 N C -0.522 174.988 175.510 -0.000 0.000 1.119 122 N CA -0.252 52.798 53.050 -0.000 0.000 0.851 122 N CB 0.430 38.920 38.487 0.005 0.000 0.990 122 N HN 0.224 nan 8.380 nan 0.000 0.497 123 T N 2.938 117.480 114.554 -0.021 0.000 2.905 123 T HA 0.035 4.385 4.350 -0.000 0.000 0.299 123 T C -2.391 172.323 174.700 0.024 0.000 1.024 123 T CA -0.495 61.585 62.100 -0.034 0.000 1.151 123 T CB 0.646 69.423 68.868 -0.151 0.000 0.987 123 T HN 0.007 nan 8.240 nan 0.000 0.535 124 P HA 0.232 nan 4.420 nan 0.000 0.271 124 P C -2.409 174.998 177.300 0.179 0.000 1.216 124 P CA -1.394 61.773 63.100 0.112 0.000 0.771 124 P CB -0.186 31.582 31.700 0.113 0.000 0.864 125 P HA 0.298 nan 4.420 nan 0.000 0.266 125 P C 0.274 177.657 177.300 0.139 0.000 1.195 125 P CA 0.760 63.938 63.100 0.129 0.000 0.768 125 P CB 0.417 32.156 31.700 0.065 0.000 0.838 126 G N 1.722 110.625 108.800 0.171 0.000 2.315 126 G HA2 0.144 4.104 3.960 -0.000 0.000 0.294 126 G HA3 0.144 4.104 3.960 -0.000 0.000 0.294 126 G C -1.860 173.040 174.900 0.000 0.000 1.300 126 G CA -0.719 44.378 45.100 -0.006 0.000 0.843 126 G HN 0.388 nan 8.290 nan 0.000 0.527 127 N N 0.055 118.646 118.700 -0.183 0.000 2.408 127 N HA 0.558 5.298 4.740 -0.000 0.000 0.280 127 N C -1.527 173.819 175.510 -0.272 0.000 1.002 127 N CA -0.063 52.932 53.050 -0.091 0.000 0.907 127 N CB 1.641 40.086 38.487 -0.070 0.000 1.161 127 N HN 0.409 nan 8.380 nan 0.000 0.488 128 Y N 0.123 120.420 120.300 -0.005 0.000 2.429 128 Y HA 0.426 4.976 4.550 -0.000 0.000 0.342 128 Y C 0.448 176.347 175.900 -0.002 0.000 1.004 128 Y CA -0.463 57.636 58.100 -0.001 0.000 1.075 128 Y CB 2.142 40.600 38.460 -0.003 0.000 1.214 128 Y HN 0.257 nan 8.280 nan 0.000 0.455 129 T N 3.967 118.601 114.554 0.133 0.000 2.912 129 T HA 0.542 4.892 4.350 -0.000 0.000 0.299 129 T C -1.850 172.893 174.700 0.071 0.000 1.052 129 T CA -0.631 61.513 62.100 0.073 0.000 0.996 129 T CB 1.694 70.580 68.868 0.031 0.000 1.070 129 T HN 0.387 nan 8.240 nan 0.000 0.465 130 L N 2.436 123.678 121.223 0.032 0.000 2.406 130 L HA 0.694 5.034 4.340 -0.000 0.000 0.272 130 L C -0.778 176.085 176.870 -0.012 0.000 0.980 130 L CA -0.003 54.840 54.840 0.005 0.000 0.831 130 L CB 1.830 43.871 42.059 -0.031 0.000 1.253 130 L HN 0.660 nan 8.230 nan 0.000 0.406 131 T N 6.435 120.989 114.554 0.000 0.000 2.779 131 T HA 0.646 4.996 4.350 -0.000 0.000 0.280 131 T C -0.466 174.232 174.700 -0.003 0.000 0.987 131 T CA -0.224 61.879 62.100 0.005 0.000 0.966 131 T CB 0.820 69.703 68.868 0.025 0.000 0.933 131 T HN 0.457 nan 8.240 nan 0.000 0.442 132 L N 3.075 124.291 121.223 -0.012 0.000 2.356 132 L HA 0.519 4.859 4.340 -0.000 0.000 0.277 132 L C 0.062 176.957 176.870 0.041 0.000 0.996 132 L CA -0.746 54.084 54.840 -0.017 0.000 0.822 132 L CB 2.066 44.086 42.059 -0.064 0.000 1.256 132 L HN 0.574 nan 8.230 nan 0.000 0.413 133 T N 1.474 116.071 114.554 0.072 0.000 2.824 133 T HA 0.479 4.829 4.350 -0.000 0.000 0.280 133 T C 0.361 175.234 174.700 0.288 0.000 0.995 133 T CA -0.521 61.677 62.100 0.164 0.000 1.009 133 T CB 1.738 70.722 68.868 0.194 0.000 0.955 133 T HN 0.685 nan 8.240 nan 0.000 0.452 134 G N 0.764 109.733 108.800 0.281 0.000 2.476 134 G HA2 0.625 4.585 3.960 -0.000 0.000 0.269 134 G HA3 0.625 4.585 3.960 -0.000 0.000 0.269 134 G C 0.151 175.265 174.900 0.357 0.000 1.195 134 G CA 0.009 45.309 45.100 0.334 0.000 0.843 134 G HN 1.023 nan 8.290 nan 0.000 0.545 135 G N -0.389 108.613 108.800 0.337 0.000 2.393 135 G HA2 0.600 4.560 3.960 -0.000 0.000 0.264 135 G HA3 0.600 4.560 3.960 -0.000 0.000 0.264 135 G C -1.576 173.393 174.900 0.115 0.000 1.221 135 G CA -0.168 44.898 45.100 -0.057 0.000 0.912 135 G HN 1.394 nan 8.290 nan 0.000 0.483 136 Y N -2.597 117.587 120.300 -0.194 0.000 2.588 136 Y HA 0.814 5.364 4.550 -0.000 0.000 0.343 136 Y C -1.171 174.773 175.900 0.073 0.000 1.065 136 Y CA -1.976 56.135 58.100 0.018 0.000 1.038 136 Y CB 1.676 40.127 38.460 -0.015 0.000 1.297 136 Y HN 0.777 nan 8.280 nan 0.000 0.467 137 W N 2.148 123.529 121.300 0.135 0.000 2.719 137 W HA 0.847 5.506 4.660 -0.001 0.000 0.352 137 W C -1.126 175.344 176.519 -0.080 0.000 1.085 137 W CA -0.502 56.816 57.345 -0.045 0.000 1.187 137 W CB 2.145 31.448 29.460 -0.263 0.000 1.417 137 W HN 1.006 nan 8.180 nan 0.000 0.557 138 A N 0.000 122.401 122.820 -0.699 0.000 2.254 138 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 138 A CA 0.000 51.656 52.037 -0.636 0.000 0.836 138 A CB 0.000 18.830 19.000 -0.284 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486