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 3pyn_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG DATA SEQUENCE E 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.163 176.300 -0.229 0.000 2.045 5 D CA 0.000 53.881 54.000 -0.198 0.000 0.868 5 D CB 0.000 40.688 40.800 -0.186 0.000 0.688 6 F N 1.537 121.489 119.950 0.005 0.000 2.408 6 F HA 0.395 4.922 4.527 -0.000 0.000 0.303 6 F C 1.476 177.278 175.800 0.004 0.000 1.268 6 F CA -0.447 57.555 58.000 0.003 0.000 1.218 6 F CB 0.309 39.309 39.000 -0.000 0.000 1.283 6 F HN -0.194 nan 8.300 nan 0.000 0.545 7 E N 0.913 121.241 120.200 0.214 0.000 2.383 7 E HA 0.110 4.460 4.350 0.000 0.000 0.264 7 E C -0.859 175.802 176.600 0.101 0.000 1.050 7 E CA -0.107 56.362 56.400 0.114 0.000 0.896 7 E CB 0.595 30.345 29.700 0.083 0.000 0.982 7 E HN 0.481 nan 8.360 nan 0.000 0.424 8 E N 3.586 123.828 120.200 0.070 0.000 2.292 8 E HA 0.375 4.725 4.350 0.000 0.000 0.272 8 E C -1.568 175.058 176.600 0.043 0.000 0.881 8 E CA -0.741 55.694 56.400 0.059 0.000 0.754 8 E CB 1.302 31.042 29.700 0.066 0.000 1.201 8 E HN 0.486 nan 8.360 nan 0.000 0.425 9 K N 5.119 125.542 120.400 0.037 0.000 2.575 9 K HA 0.163 4.483 4.320 0.000 0.000 0.255 9 K C -0.230 176.390 176.600 0.034 0.000 0.953 9 K CA -0.706 55.600 56.287 0.032 0.000 0.840 9 K CB 0.954 33.469 32.500 0.025 0.000 1.303 9 K HN 0.559 nan 8.250 nan 0.000 0.438 10 M N 4.520 124.143 119.600 0.039 0.000 2.228 10 M HA 0.199 4.679 4.480 0.000 0.000 0.326 10 M C -0.074 176.250 176.300 0.041 0.000 1.122 10 M CA 0.086 55.415 55.300 0.049 0.000 1.161 10 M CB -0.000 32.635 32.600 0.058 0.000 1.437 10 M HN 0.673 nan 8.290 nan 0.000 0.465 11 I N 1.016 121.614 120.570 0.046 0.000 2.685 11 I HA 0.211 4.381 4.170 0.000 0.000 0.251 11 I C 0.704 176.845 176.117 0.041 0.000 1.102 11 I CA 0.863 62.184 61.300 0.034 0.000 1.442 11 I CB -0.415 37.599 38.000 0.022 0.000 1.194 11 I HN 0.741 nan 8.210 nan 0.000 0.448 12 L N -0.578 120.681 121.223 0.060 0.000 2.775 12 L HA 0.592 4.932 4.340 0.000 0.000 0.263 12 L C -1.672 175.262 176.870 0.107 0.000 1.017 12 L CA -0.886 53.995 54.840 0.068 0.000 0.891 12 L CB 1.862 43.951 42.059 0.050 0.000 1.482 12 L HN -0.080 nan 8.230 nan 0.000 0.410 13 I N 1.881 122.518 120.570 0.111 0.000 2.497 13 I HA 0.549 4.719 4.170 0.000 0.000 0.284 13 I C 0.206 176.421 176.117 0.164 0.000 1.060 13 I CA -0.211 61.180 61.300 0.153 0.000 1.071 13 I CB 1.784 39.862 38.000 0.130 0.000 1.216 13 I HN 0.820 nan 8.210 nan 0.000 0.442 14 R N 4.814 125.428 120.500 0.190 0.000 2.705 14 R HA 0.771 5.111 4.340 0.000 0.000 0.246 14 R C -0.165 176.242 176.300 0.180 0.000 1.142 14 R CA -0.993 55.203 56.100 0.160 0.000 1.114 14 R CB 1.267 31.644 30.300 0.129 0.000 1.256 14 R HN 0.533 nan 8.270 nan 0.000 0.536 15 R N 1.242 121.796 120.500 0.090 0.000 2.644 15 R HA 0.107 4.447 4.340 0.000 0.000 0.271 15 R C -0.708 175.588 176.300 -0.007 0.000 1.687 15 R CA -0.198 55.860 56.100 -0.070 0.000 1.655 15 R CB 0.864 31.099 30.300 -0.108 0.000 1.285 15 R HN 0.901 nan 8.270 nan 0.000 0.643 16 T N -0.182 114.367 114.554 -0.007 0.000 2.734 16 T HA 0.521 4.871 4.350 0.000 0.000 0.314 16 T C 0.141 174.818 174.700 -0.038 0.000 1.057 16 T CA 0.207 62.307 62.100 -0.000 0.000 1.047 16 T CB 1.209 70.079 68.868 0.004 0.000 0.991 16 T HN 0.525 nan 8.240 nan 0.000 0.540 17 A N 1.878 124.620 122.820 -0.130 0.000 2.593 17 A HA 0.803 5.123 4.320 0.000 0.000 0.290 17 A C -0.886 176.538 177.584 -0.266 0.000 1.126 17 A CA -1.200 50.622 52.037 -0.358 0.000 0.695 17 A CB 1.473 20.042 19.000 -0.718 0.000 1.290 17 A HN 0.922 nan 8.150 nan 0.000 0.414 18 R N 0.454 120.768 120.500 -0.310 0.000 2.686 18 R HA 0.624 4.964 4.340 0.000 0.000 0.286 18 R C -0.921 175.262 176.300 -0.196 0.000 0.969 18 R CA -0.881 55.103 56.100 -0.193 0.000 0.898 18 R CB 1.755 31.973 30.300 -0.136 0.000 1.183 18 R HN 0.624 nan 8.270 nan 0.000 0.456 19 M N 2.042 121.562 119.600 -0.134 0.000 2.274 19 M HA 0.324 4.804 4.480 0.000 0.000 0.344 19 M C -0.203 176.048 176.300 -0.081 0.000 1.161 19 M CA 0.153 55.389 55.300 -0.108 0.000 1.126 19 M CB 1.272 33.824 32.600 -0.080 0.000 1.522 19 M HN 0.521 nan 8.290 nan 0.000 0.461 20 Q N 1.194 120.954 119.800 -0.068 0.000 2.646 20 Q HA 0.356 4.696 4.340 0.000 0.000 0.260 20 Q C -1.682 174.295 176.000 -0.037 0.000 0.975 20 Q CA -0.379 55.395 55.803 -0.048 0.000 0.936 20 Q CB 1.582 30.291 28.738 -0.048 0.000 1.591 20 Q HN 0.894 nan 8.270 nan 0.000 0.412 21 A N 1.288 124.093 122.820 -0.026 0.000 2.615 21 A HA 0.320 4.640 4.320 0.000 0.000 0.240 21 A C 1.360 178.935 177.584 -0.016 0.000 1.003 21 A CA 2.190 54.216 52.037 -0.019 0.000 0.778 21 A CB -0.857 18.135 19.000 -0.013 0.000 0.907 21 A HN 1.865 nan 8.150 nan 0.000 0.507 22 G N 1.496 110.289 108.800 -0.013 0.000 2.454 22 G HA2 0.168 4.128 3.960 0.000 0.000 0.225 22 G HA3 0.168 4.128 3.960 0.000 0.000 0.225 22 G C 1.280 176.176 174.900 -0.008 0.000 1.138 22 G CA 0.886 45.982 45.100 -0.007 0.000 0.667 22 G HN 2.744 nan 8.290 nan 0.000 0.512 23 G N -0.858 107.931 108.800 -0.018 0.000 2.634 23 G HA2 0.745 4.705 3.960 0.000 0.000 0.309 23 G HA3 0.745 4.705 3.960 0.000 0.000 0.309 23 G C -1.165 173.696 174.900 -0.064 0.000 1.299 23 G CA 0.075 45.161 45.100 -0.023 0.000 0.798 23 G HN 1.190 nan 8.290 nan 0.000 0.490 24 R N 0.166 120.607 120.500 -0.098 0.000 2.451 24 R HA 0.751 5.091 4.340 0.000 0.000 0.307 24 R C -0.871 175.217 176.300 -0.352 0.000 0.965 24 R CA -0.942 55.013 56.100 -0.241 0.000 0.865 24 R CB 1.970 32.080 30.300 -0.317 0.000 1.174 24 R HN 0.271 nan 8.270 nan 0.000 0.455 25 R N 2.181 122.506 120.500 -0.291 0.000 2.500 25 R HA 0.458 4.798 4.340 0.000 0.000 0.277 25 R C -0.775 175.294 176.300 -0.385 0.000 1.026 25 R CA -0.132 55.854 56.100 -0.191 0.000 1.058 25 R CB 0.523 30.794 30.300 -0.049 0.000 1.078 25 R HN 0.450 nan 8.270 nan 0.000 0.509 26 F N 0.144 120.038 119.950 -0.094 0.000 2.557 26 F HA 0.623 5.150 4.527 0.000 0.000 0.336 26 F C 0.420 176.093 175.800 -0.211 0.000 1.058 26 F CA -0.765 57.102 58.000 -0.221 0.000 0.988 26 F CB 1.454 40.212 39.000 -0.403 0.000 1.275 26 F HN 0.024 nan 8.300 nan 0.000 0.488 27 R N 1.229 121.659 120.500 -0.116 0.000 2.659 27 R HA 0.315 4.655 4.340 0.000 0.000 0.290 27 R C -1.909 174.327 176.300 -0.106 0.000 1.253 27 R CA -0.545 55.528 56.100 -0.044 0.000 1.010 27 R CB 1.213 31.512 30.300 -0.001 0.000 1.236 27 R HN 0.400 nan 8.270 nan 0.000 0.413 28 F N 0.708 120.709 119.950 0.086 0.000 2.389 28 F HA 0.519 5.046 4.527 0.000 0.000 0.337 28 F C 1.426 177.254 175.800 0.047 0.000 1.112 28 F CA -0.109 57.935 58.000 0.073 0.000 1.192 28 F CB 1.094 40.124 39.000 0.051 0.000 1.185 28 F HN 0.434 nan 8.300 nan 0.000 0.552 29 G N 0.077 109.028 108.800 0.250 0.000 2.481 29 G HA2 0.743 4.703 3.960 0.000 0.000 0.315 29 G HA3 0.743 4.703 3.960 0.000 0.000 0.315 29 G C -1.912 173.155 174.900 0.279 0.000 1.231 29 G CA -0.974 44.239 45.100 0.189 0.000 0.968 29 G HN 0.904 nan 8.290 nan 0.000 0.482 30 A N 1.471 124.449 122.820 0.264 0.000 2.437 30 A HA 0.658 4.978 4.320 0.000 0.000 0.293 30 A C -1.065 176.747 177.584 0.380 0.000 1.038 30 A CA -0.480 51.719 52.037 0.270 0.000 0.708 30 A CB 1.365 20.458 19.000 0.154 0.000 1.251 30 A HN 0.854 nan 8.150 nan 0.000 0.409 31 L N 3.220 124.639 121.223 0.327 0.000 2.312 31 L HA 0.780 5.120 4.340 0.000 0.000 0.281 31 L C -1.011 175.946 176.870 0.144 0.000 1.070 31 L CA -0.481 54.513 54.840 0.256 0.000 0.805 31 L CB 1.379 43.494 42.059 0.094 0.000 1.174 31 L HN 0.526 nan 8.230 nan 0.000 0.434 32 V N 4.458 124.442 119.914 0.118 0.000 3.049 32 V HA 0.559 4.679 4.120 0.000 0.000 0.309 32 V C -0.756 175.361 176.094 0.037 0.000 1.148 32 V CA -0.662 61.683 62.300 0.074 0.000 0.990 32 V CB 2.397 34.271 31.823 0.086 0.000 1.039 32 V HN 0.463 nan 8.190 nan 0.000 0.430 33 V N 2.685 122.611 119.914 0.020 0.000 2.789 33 V HA 0.724 4.844 4.120 0.000 0.000 0.311 33 V C -0.703 175.390 176.094 -0.003 0.000 1.073 33 V CA -0.642 61.653 62.300 -0.008 0.000 0.921 33 V CB 2.188 33.999 31.823 -0.020 0.000 1.009 33 V HN 0.612 nan 8.190 nan 0.000 0.426 34 V N 1.680 121.576 119.914 -0.029 0.000 2.823 34 V HA 1.037 5.157 4.120 0.000 0.000 0.312 34 V C 0.303 176.353 176.094 -0.073 0.000 1.072 34 V CA -0.060 62.226 62.300 -0.023 0.000 0.937 34 V CB 2.009 33.818 31.823 -0.024 0.000 1.013 34 V HN 1.189 nan 8.190 nan 0.000 0.430 35 G N 1.444 110.229 108.800 -0.024 0.000 2.655 35 G HA2 0.421 4.381 3.960 0.000 0.000 0.296 35 G HA3 0.421 4.381 3.960 0.000 0.000 0.296 35 G C -0.362 174.606 174.900 0.114 0.000 1.485 35 G CA 0.040 45.111 45.100 -0.047 0.000 0.869 35 G HN 0.665 nan 8.290 nan 0.000 0.540 36 D N 0.190 120.696 120.400 0.176 0.000 2.355 36 D HA -0.026 4.614 4.640 0.000 0.000 0.218 36 D C 0.994 177.375 176.300 0.135 0.000 1.004 36 D CA -0.209 53.976 54.000 0.309 0.000 0.880 36 D CB 0.101 41.172 40.800 0.451 0.000 0.911 36 D HN 0.633 nan 8.370 nan 0.000 0.528 37 R N -0.428 120.117 120.500 0.075 0.000 3.527 37 R HA -0.181 4.159 4.340 0.000 0.000 0.288 37 R C -0.434 175.889 176.300 0.038 0.000 1.146 37 R CA 0.772 56.897 56.100 0.043 0.000 0.778 37 R CB -2.505 27.819 30.300 0.041 0.000 1.289 37 R HN 0.504 nan 8.270 nan 0.000 0.454 38 Q N -1.222 118.600 119.800 0.037 0.000 3.775 38 Q HA 0.255 4.595 4.340 0.000 0.000 0.163 38 Q C 0.525 176.536 176.000 0.019 0.000 0.819 38 Q CA 0.622 56.442 55.803 0.029 0.000 0.893 38 Q CB 0.491 29.254 28.738 0.041 0.000 1.515 38 Q HN 0.400 nan 8.270 nan 0.000 0.482 39 G N 2.290 111.087 108.800 -0.004 0.000 2.609 39 G HA2 -0.305 3.655 3.960 0.000 0.000 0.235 39 G HA3 -0.305 3.655 3.960 0.000 0.000 0.235 39 G C 0.016 174.885 174.900 -0.053 0.000 1.177 39 G CA 0.301 45.389 45.100 -0.019 0.000 0.707 39 G HN 0.437 nan 8.290 nan 0.000 0.513 40 R N 0.941 121.402 120.500 -0.065 0.000 2.242 40 R HA 0.537 4.877 4.340 0.000 0.000 0.334 40 R C 0.205 176.350 176.300 -0.258 0.000 1.071 40 R CA 0.611 56.602 56.100 -0.182 0.000 0.922 40 R CB 0.604 30.777 30.300 -0.211 0.000 1.023 40 R HN 1.149 nan 8.270 nan 0.000 0.458 41 V N -1.099 118.671 119.914 -0.240 0.000 3.048 41 V HA 0.965 5.085 4.120 0.000 0.000 0.303 41 V C -0.171 175.803 176.094 -0.199 0.000 1.214 41 V CA -1.051 61.123 62.300 -0.210 0.000 0.984 41 V CB 2.387 34.135 31.823 -0.126 0.000 1.054 41 V HN 0.715 nan 8.190 nan 0.000 0.430 42 G N 1.641 110.333 108.800 -0.179 0.000 2.718 42 G HA2 0.703 4.663 3.960 0.000 0.000 0.295 42 G HA3 0.703 4.663 3.960 0.000 0.000 0.295 42 G C -2.037 172.793 174.900 -0.117 0.000 1.421 42 G CA -0.711 44.297 45.100 -0.154 0.000 0.902 42 G HN 1.312 nan 8.290 nan 0.000 0.501 43 L N 0.851 122.000 121.223 -0.124 0.000 2.341 43 L HA 0.987 5.327 4.340 0.000 0.000 0.267 43 L C 0.087 176.903 176.870 -0.090 0.000 1.009 43 L CA -0.581 54.192 54.840 -0.112 0.000 0.819 43 L CB 2.297 44.254 42.059 -0.170 0.000 1.323 43 L HN 0.901 nan 8.230 nan 0.000 0.425 44 G N 2.287 111.073 108.800 -0.024 0.000 2.746 44 G HA2 0.505 4.465 3.960 0.000 0.000 0.297 44 G HA3 0.505 4.465 3.960 0.000 0.000 0.297 44 G C -2.379 172.605 174.900 0.140 0.000 1.426 44 G CA -0.354 44.773 45.100 0.046 0.000 0.989 44 G HN 0.410 nan 8.290 nan 0.000 0.520 45 F N 2.160 122.055 119.950 -0.091 0.000 2.499 45 F HA 0.767 5.294 4.527 0.000 0.000 0.333 45 F C 0.078 175.772 175.800 -0.177 0.000 1.138 45 F CA -1.341 56.618 58.000 -0.067 0.000 0.945 45 F CB 2.032 41.036 39.000 0.007 0.000 1.181 45 F HN 0.666 nan 8.300 nan 0.000 0.435 46 G N 5.003 113.545 108.800 -0.431 0.000 2.609 46 G HA2 0.567 4.527 3.960 0.000 0.000 0.308 46 G HA3 0.567 4.527 3.960 0.000 0.000 0.308 46 G C -1.614 173.030 174.900 -0.428 0.000 1.369 46 G CA -0.830 44.021 45.100 -0.414 0.000 0.958 46 G HN 0.444 nan 8.290 nan 0.000 0.499 47 K N 0.511 120.671 120.400 -0.401 0.000 2.182 47 K HA 0.847 5.168 4.320 0.000 0.000 0.262 47 K C -0.145 176.424 176.600 -0.052 0.000 0.957 47 K CA -0.271 55.874 56.287 -0.236 0.000 0.842 47 K CB 2.225 34.570 32.500 -0.259 0.000 1.099 47 K HN 0.844 nan 8.250 nan 0.000 0.438 48 A N 3.016 125.856 122.820 0.034 0.000 2.594 48 A HA 0.460 4.780 4.320 0.000 0.000 0.296 48 A C -2.519 175.163 177.584 0.163 0.000 1.056 48 A CA -1.238 50.847 52.037 0.082 0.000 0.693 48 A CB 1.007 20.051 19.000 0.074 0.000 1.278 48 A HN 0.462 nan 8.150 nan 0.000 0.408 49 P HA 0.029 nan 4.420 nan 0.000 0.240 49 P C -0.018 177.462 177.300 0.299 0.000 1.186 49 P CA 1.577 64.807 63.100 0.218 0.000 0.755 49 P CB 0.260 32.041 31.700 0.135 0.000 0.870 50 E N -2.713 117.614 120.200 0.212 0.000 2.412 50 E HA 0.209 4.559 4.350 0.000 0.000 0.279 50 E C 0.656 177.152 176.600 -0.173 0.000 0.984 50 E CA -0.628 55.763 56.400 -0.015 0.000 0.788 50 E CB 0.690 30.371 29.700 -0.030 0.000 1.277 50 E HN -0.379 nan 8.360 nan 0.000 0.455 51 V N 2.576 122.211 119.914 -0.465 0.000 2.216 51 V HA -0.065 4.055 4.120 0.000 0.000 0.243 51 V C -1.283 174.727 176.094 -0.140 0.000 1.044 51 V CA 2.057 64.133 62.300 -0.373 0.000 0.995 51 V CB -1.339 30.219 31.823 -0.443 0.000 0.633 51 V HN 0.658 nan 8.190 nan 0.000 0.446 52 P HA -0.072 nan 4.420 nan 0.000 0.218 52 P C 1.905 179.193 177.300 -0.021 0.000 1.149 52 P CA 1.267 64.335 63.100 -0.053 0.000 0.817 52 P CB -0.085 31.584 31.700 -0.052 0.000 0.785 53 L N -0.824 120.385 121.223 -0.023 0.000 2.046 53 L HA -0.156 4.184 4.340 0.000 0.000 0.208 53 L C 2.505 179.395 176.870 0.035 0.000 1.077 53 L CA 1.715 56.560 54.840 0.008 0.000 0.747 53 L CB -1.443 40.623 42.059 0.012 0.000 0.896 53 L HN -0.043 nan 8.230 nan 0.000 0.432 54 A N -0.041 122.801 122.820 0.036 0.000 1.933 54 A HA -0.125 4.195 4.320 0.000 0.000 0.218 54 A C 2.339 179.963 177.584 0.066 0.000 1.175 54 A CA 1.718 53.789 52.037 0.058 0.000 0.628 54 A CB -0.744 18.302 19.000 0.077 0.000 0.814 54 A HN 0.219 nan 8.150 nan 0.000 0.444 55 V N -0.287 119.659 119.914 0.054 0.000 2.295 55 V HA -0.271 3.849 4.120 0.000 0.000 0.246 55 V C 2.698 178.839 176.094 0.079 0.000 1.049 55 V CA 2.010 64.349 62.300 0.065 0.000 1.024 55 V CB -0.853 30.995 31.823 0.042 0.000 0.648 55 V HN 0.580 nan 8.190 nan 0.000 0.447 56 Q N 0.386 120.223 119.800 0.061 0.000 2.112 56 Q HA -0.258 4.082 4.340 0.000 0.000 0.206 56 Q C 2.357 178.417 176.000 0.100 0.000 0.987 56 Q CA 1.946 57.787 55.803 0.063 0.000 0.858 56 Q CB -0.183 28.576 28.738 0.035 0.000 0.905 56 Q HN 0.641 nan 8.270 nan 0.000 0.420 57 K N -0.367 120.110 120.400 0.129 0.000 2.026 57 K HA -0.099 4.221 4.320 0.000 0.000 0.208 57 K C 2.097 178.912 176.600 0.360 0.000 1.048 57 K CA 1.133 57.555 56.287 0.226 0.000 0.929 57 K CB -0.231 32.436 32.500 0.278 0.000 0.713 57 K HN 0.164 nan 8.250 nan 0.000 0.439 58 A N 1.456 124.441 122.820 0.275 0.000 1.948 58 A HA -0.150 4.170 4.320 0.000 0.000 0.220 58 A C 2.392 180.104 177.584 0.214 0.000 1.177 58 A CA 2.072 54.264 52.037 0.258 0.000 0.636 58 A CB -1.311 17.781 19.000 0.154 0.000 0.815 58 A HN 0.460 nan 8.150 nan 0.000 0.449 59 G N -1.383 107.514 108.800 0.162 0.000 2.491 59 G HA2 -0.333 3.628 3.960 0.000 0.000 0.218 59 G HA3 -0.333 3.628 3.960 0.000 0.000 0.218 59 G C 1.570 176.552 174.900 0.136 0.000 1.180 59 G CA 1.403 46.579 45.100 0.128 0.000 0.774 59 G HN 0.606 nan 8.290 nan 0.000 0.562 60 Y N 0.642 120.934 120.300 -0.012 0.000 2.181 60 Y HA -0.091 4.459 4.550 0.000 0.000 0.288 60 Y C 2.571 178.403 175.900 -0.114 0.000 1.146 60 Y CA 1.104 59.139 58.100 -0.107 0.000 1.164 60 Y CB -0.436 37.886 38.460 -0.230 0.000 0.982 60 Y HN 0.294 nan 8.280 nan 0.000 0.515 61 Y N -0.397 119.817 120.300 -0.143 0.000 2.242 61 Y HA -0.110 4.440 4.550 0.000 0.000 0.291 61 Y C 2.674 178.465 175.900 -0.181 0.000 1.137 61 Y CA 1.312 59.276 58.100 -0.226 0.000 1.181 61 Y CB -0.995 37.416 38.460 -0.082 0.000 0.989 61 Y HN 0.205 nan 8.280 nan 0.000 0.527 62 A N 0.475 123.328 122.820 0.055 0.000 1.873 62 A HA -0.171 4.149 4.320 0.000 0.000 0.215 62 A C 2.215 179.766 177.584 -0.055 0.000 1.186 62 A CA 1.567 53.605 52.037 0.002 0.000 0.616 62 A CB -0.494 18.525 19.000 0.032 0.000 0.823 62 A HN 0.407 nan 8.150 nan 0.000 0.442 63 R N -0.902 119.572 120.500 -0.043 0.000 2.148 63 R HA -0.079 4.261 4.340 0.000 0.000 0.223 63 R C 2.315 178.554 176.300 -0.102 0.000 1.088 63 R CA 1.199 57.280 56.100 -0.032 0.000 0.985 63 R CB -0.273 30.066 30.300 0.065 0.000 0.880 63 R HN 0.509 nan 8.270 nan 0.000 0.451 64 R N 2.042 122.405 120.500 -0.228 0.000 2.126 64 R HA -0.122 4.218 4.340 0.000 0.000 0.224 64 R C 0.638 176.847 176.300 -0.151 0.000 1.128 64 R CA 1.619 57.558 56.100 -0.268 0.000 0.895 64 R CB -1.027 28.998 30.300 -0.459 0.000 0.817 64 R HN 0.046 nan 8.270 nan 0.000 0.435 65 N N 0.183 118.806 118.700 -0.128 0.000 2.344 65 N HA 0.093 4.833 4.740 0.000 0.000 0.236 65 N C -0.428 175.008 175.510 -0.125 0.000 1.279 65 N CA 0.733 53.718 53.050 -0.109 0.000 0.882 65 N CB 0.366 38.790 38.487 -0.105 0.000 1.110 65 N HN 0.421 nan 8.380 nan 0.000 0.436 66 M N 1.543 121.068 119.600 -0.124 0.000 2.958 66 M HA 0.270 4.750 4.480 0.000 0.000 0.265 66 M C -2.205 174.022 176.300 -0.121 0.000 0.976 66 M CA -0.656 54.555 55.300 -0.148 0.000 0.792 66 M CB 0.435 32.928 32.600 -0.178 0.000 1.668 66 M HN 0.339 nan 8.290 nan 0.000 0.559 67 V N 3.158 122.997 119.914 -0.126 0.000 2.891 67 V HA 0.486 4.606 4.120 0.000 0.000 0.304 67 V C -1.100 174.943 176.094 -0.086 0.000 1.171 67 V CA -0.400 61.844 62.300 -0.093 0.000 0.943 67 V CB 2.261 34.032 31.823 -0.087 0.000 1.037 67 V HN 0.920 nan 8.190 nan 0.000 0.427 68 E N 5.290 125.454 120.200 -0.059 0.000 2.360 68 E HA 0.479 4.829 4.350 0.000 0.000 0.269 68 E C -1.146 175.433 176.600 -0.036 0.000 1.022 68 E CA -0.464 55.910 56.400 -0.043 0.000 0.887 68 E CB 1.645 31.330 29.700 -0.024 0.000 0.990 68 E HN 0.428 nan 8.360 nan 0.000 0.426 69 V N 5.081 124.976 119.914 -0.031 0.000 2.325 69 V HA 0.229 4.349 4.120 0.000 0.000 0.280 69 V C -2.229 173.860 176.094 -0.007 0.000 1.016 69 V CA -1.971 60.314 62.300 -0.024 0.000 0.818 69 V CB 1.264 33.066 31.823 -0.035 0.000 1.019 69 V HN 0.720 nan 8.190 nan 0.000 0.434 70 P HA 0.153 nan 4.420 nan 0.000 0.263 70 P C 0.108 177.418 177.300 0.018 0.000 1.276 70 P CA 0.443 63.554 63.100 0.018 0.000 0.986 70 P CB 0.248 31.972 31.700 0.039 0.000 1.105 71 L N 2.380 123.610 121.223 0.012 0.000 2.598 71 L HA 0.347 4.687 4.340 0.000 0.000 0.202 71 L C 0.860 177.740 176.870 0.016 0.000 1.190 71 L CA -0.137 54.709 54.840 0.010 0.000 0.869 71 L CB 0.203 42.266 42.059 0.007 0.000 1.529 71 L HN 0.177 nan 8.230 nan 0.000 0.520 72 Q N 0.565 120.373 119.800 0.013 0.000 4.160 72 Q HA 0.107 4.447 4.340 0.000 0.000 0.159 72 Q C -0.391 175.616 176.000 0.011 0.000 0.806 72 Q CA 0.049 55.861 55.803 0.015 0.000 0.820 72 Q CB -0.312 28.439 28.738 0.021 0.000 1.555 72 Q HN 0.588 nan 8.270 nan 0.000 0.430 73 N N 0.824 119.529 118.700 0.010 0.000 2.741 73 N HA -0.289 4.451 4.740 0.000 0.000 0.250 73 N C 0.632 176.146 175.510 0.007 0.000 1.115 73 N CA 1.088 54.143 53.050 0.008 0.000 0.724 73 N CB -0.825 37.666 38.487 0.008 0.000 1.090 73 N HN 1.094 nan 8.380 nan 0.000 0.558 74 G N -2.008 106.796 108.800 0.006 0.000 2.218 74 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 74 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 74 G C 0.074 174.975 174.900 0.001 0.000 0.994 74 G CA 0.614 45.717 45.100 0.004 0.000 0.637 74 G HN 0.609 nan 8.290 nan 0.000 0.505 75 T N 0.150 114.706 114.554 0.003 0.000 2.948 75 T HA 0.718 5.068 4.350 0.000 0.000 0.285 75 T C 0.632 175.332 174.700 0.000 0.000 1.019 75 T CA -0.419 61.681 62.100 0.000 0.000 1.013 75 T CB 1.241 70.111 68.868 0.003 0.000 1.117 75 T HN 0.375 nan 8.240 nan 0.000 0.533 76 I N 3.032 123.597 120.570 -0.008 0.000 2.886 76 I HA 0.294 4.464 4.170 0.000 0.000 0.299 76 I C -1.027 175.101 176.117 0.019 0.000 1.044 76 I CA -2.379 58.912 61.300 -0.014 0.000 1.310 76 I CB 2.025 39.990 38.000 -0.057 0.000 1.441 76 I HN 0.599 nan 8.210 nan 0.000 0.578 77 P HA -0.021 nan 4.420 nan 0.000 0.222 77 P C -0.586 176.861 177.300 0.246 0.000 1.157 77 P CA 1.357 64.556 63.100 0.164 0.000 0.816 77 P CB 0.314 32.172 31.700 0.263 0.000 0.813 78 H N -2.171 116.897 119.070 -0.003 0.000 2.950 78 H HA 0.386 4.942 4.556 0.000 0.000 0.307 78 H C -1.133 174.194 175.328 -0.002 0.000 1.403 78 H CA -0.918 55.130 56.048 -0.002 0.000 1.145 78 H CB 0.136 29.897 29.762 -0.001 0.000 1.844 78 H HN -0.187 nan 8.280 nan 0.000 0.515 79 E N 1.975 122.172 120.200 -0.004 0.000 2.349 79 E HA 0.588 4.938 4.350 0.000 0.000 0.262 79 E C 0.275 176.832 176.600 -0.072 0.000 1.088 79 E CA -0.722 55.642 56.400 -0.060 0.000 0.899 79 E CB 1.198 30.898 29.700 0.001 0.000 1.044 79 E HN 0.642 nan 8.360 nan 0.000 0.420 80 I N -2.962 117.564 120.570 -0.073 0.000 2.680 80 I HA 0.417 4.587 4.170 0.000 0.000 0.291 80 I C -1.082 175.025 176.117 -0.017 0.000 1.244 80 I CA -1.074 60.202 61.300 -0.040 0.000 1.042 80 I CB 2.209 40.160 38.000 -0.082 0.000 1.277 80 I HN 0.347 nan 8.210 nan 0.000 0.423 81 E N 4.957 125.160 120.200 0.006 0.000 2.081 81 E HA 0.502 4.852 4.350 0.000 0.000 0.281 81 E C -1.127 175.484 176.600 0.019 0.000 0.986 81 E CA -0.677 55.730 56.400 0.011 0.000 0.796 81 E CB 2.458 32.168 29.700 0.016 0.000 1.085 81 E HN 0.418 nan 8.360 nan 0.000 0.398 82 V N 4.337 124.264 119.914 0.022 0.000 2.376 82 V HA 0.144 4.264 4.120 0.000 0.000 0.287 82 V C -0.346 175.786 176.094 0.063 0.000 1.015 82 V CA -0.707 61.616 62.300 0.039 0.000 0.834 82 V CB 1.410 33.250 31.823 0.028 0.000 1.001 82 V HN 0.624 nan 8.190 nan 0.000 0.428 83 E N 4.450 124.694 120.200 0.073 0.000 2.081 83 E HA 0.263 4.613 4.350 0.000 0.000 0.276 83 E C -0.819 175.871 176.600 0.150 0.000 0.950 83 E CA -0.569 55.882 56.400 0.084 0.000 0.776 83 E CB 1.549 31.274 29.700 0.041 0.000 1.094 83 E HN 0.563 nan 8.360 nan 0.000 0.402 84 F N 3.694 123.644 119.950 -0.000 0.000 2.660 84 F HA 0.285 4.812 4.527 0.000 0.000 0.342 84 F C 1.091 176.879 175.800 -0.019 0.000 1.195 84 F CA -0.122 57.877 58.000 -0.001 0.000 1.300 84 F CB -0.520 38.487 39.000 0.012 0.000 1.616 84 F HN 0.734 nan 8.300 nan 0.000 0.592 85 G N 2.154 110.841 108.800 -0.189 0.000 5.059 85 G HA2 -0.468 3.492 3.960 0.000 0.000 0.336 85 G HA3 -0.468 3.492 3.960 0.000 0.000 0.336 85 G C 1.394 176.181 174.900 -0.189 0.000 1.364 85 G CA 0.642 45.589 45.100 -0.256 0.000 1.020 85 G HN 1.008 nan 8.290 nan 0.000 0.807 86 A N 0.143 122.814 122.820 -0.248 0.000 1.840 86 A HA 0.535 4.855 4.320 0.000 0.000 0.214 86 A C 1.900 179.446 177.584 -0.064 0.000 1.198 86 A CA 2.298 54.250 52.037 -0.142 0.000 0.608 86 A CB -0.583 18.325 19.000 -0.153 0.000 0.839 86 A HN 1.337 nan 8.150 nan 0.000 0.443 87 S N -0.806 114.882 115.700 -0.020 0.000 2.669 87 S HA 0.536 5.006 4.470 0.000 0.000 0.270 87 S C -0.135 174.499 174.600 0.057 0.000 1.225 87 S CA -0.523 57.700 58.200 0.039 0.000 0.991 87 S CB 1.150 64.404 63.200 0.089 0.000 0.987 87 S HN 0.508 nan 8.310 nan 0.000 0.552 88 K N 0.673 121.101 120.400 0.047 0.000 2.543 88 K HA 0.650 4.970 4.320 0.000 0.000 0.255 88 K C -2.018 174.602 176.600 0.033 0.000 0.934 88 K CA -0.513 55.800 56.287 0.043 0.000 0.810 88 K CB 1.549 34.063 32.500 0.024 0.000 1.315 88 K HN 0.685 nan 8.250 nan 0.000 0.433 89 I N 3.581 124.169 120.570 0.029 0.000 2.692 89 I HA 0.430 4.600 4.170 0.000 0.000 0.293 89 I C -1.767 174.352 176.117 0.004 0.000 1.200 89 I CA -0.892 60.417 61.300 0.014 0.000 1.036 89 I CB 2.134 40.141 38.000 0.013 0.000 1.258 89 I HN 0.386 nan 8.210 nan 0.000 0.421 90 V N 7.415 127.327 119.914 -0.003 0.000 2.487 90 V HA 0.499 4.619 4.120 0.000 0.000 0.298 90 V C -0.463 175.619 176.094 -0.021 0.000 1.028 90 V CA -0.497 61.797 62.300 -0.011 0.000 0.860 90 V CB 1.682 33.502 31.823 -0.005 0.000 0.991 90 V HN 0.480 nan 8.190 nan 0.000 0.427 91 L N 3.905 125.106 121.223 -0.036 0.000 2.332 91 L HA 0.762 5.103 4.340 0.000 0.000 0.269 91 L C -0.249 176.594 176.870 -0.045 0.000 1.016 91 L CA -0.398 54.414 54.840 -0.046 0.000 0.809 91 L CB 1.395 43.411 42.059 -0.070 0.000 1.280 91 L HN 0.633 nan 8.230 nan 0.000 0.447 92 K N 1.343 121.720 120.400 -0.037 0.000 2.575 92 K HA 0.399 4.719 4.320 0.000 0.000 0.255 92 K C -2.832 173.758 176.600 -0.017 0.000 0.953 92 K CA -1.369 54.904 56.287 -0.024 0.000 0.840 92 K CB 2.019 34.514 32.500 -0.010 0.000 1.303 92 K HN 0.206 nan 8.250 nan 0.000 0.438 93 P HA 0.042 nan 4.420 nan 0.000 0.265 93 P C -1.251 176.050 177.300 0.002 0.000 1.187 93 P CA -0.076 63.024 63.100 -0.001 0.000 0.766 93 P CB 1.027 32.737 31.700 0.016 0.000 0.820 94 A N 2.188 125.009 122.820 0.001 0.000 2.435 94 A HA 0.689 5.009 4.320 0.000 0.000 0.304 94 A C -0.326 177.260 177.584 0.004 0.000 1.064 94 A CA -0.747 51.291 52.037 0.002 0.000 0.727 94 A CB 1.476 20.476 19.000 -0.001 0.000 1.284 94 A HN 0.552 nan 8.150 nan 0.000 0.415 95 A N 2.539 125.362 122.820 0.004 0.000 2.462 95 A HA 0.588 4.908 4.320 0.000 0.000 0.243 95 A C -2.346 175.240 177.584 0.004 0.000 1.076 95 A CA -0.938 51.102 52.037 0.005 0.000 0.773 95 A CB -0.738 18.265 19.000 0.005 0.000 1.010 95 A HN 0.554 nan 8.150 nan 0.000 0.493 96 P HA 0.201 nan 4.420 nan 0.000 0.266 96 P C 1.003 178.304 177.300 0.003 0.000 1.186 96 P CA 1.935 65.037 63.100 0.003 0.000 0.767 96 P CB 0.429 32.131 31.700 0.004 0.000 0.820 97 G N 0.857 109.659 108.800 0.002 0.000 2.157 97 G HA2 -0.265 3.695 3.960 0.000 0.000 0.248 97 G HA3 -0.265 3.695 3.960 0.000 0.000 0.248 97 G C 0.956 175.857 174.900 0.002 0.000 0.979 97 G CA 0.597 45.698 45.100 0.002 0.000 0.650 97 G HN 0.504 nan 8.290 nan 0.000 0.529 98 T N -0.288 114.267 114.554 0.001 0.000 2.739 98 T HA 0.513 4.863 4.350 0.000 0.000 0.246 98 T C 1.446 176.146 174.700 0.000 0.000 1.058 98 T CA 2.099 64.199 62.100 0.001 0.000 1.184 98 T CB -0.107 68.761 68.868 0.000 0.000 0.887 98 T HN 2.105 nan 8.240 nan 0.000 0.408 99 G N -0.237 108.562 108.800 -0.001 0.000 2.357 99 G HA2 0.077 4.037 3.960 0.000 0.000 0.643 99 G HA3 0.077 4.037 3.960 0.000 0.000 0.643 99 G C -1.191 173.708 174.900 -0.003 0.000 1.358 99 G CA -0.778 44.321 45.100 -0.001 0.000 0.986 99 G HN 0.302 nan 8.290 nan 0.000 0.620 100 V N 1.609 121.521 119.914 -0.003 0.000 2.222 100 V HA 0.343 4.463 4.120 0.000 0.000 0.253 100 V C 1.098 177.189 176.094 -0.005 0.000 1.210 100 V CA -0.065 62.232 62.300 -0.005 0.000 1.079 100 V CB -0.223 31.597 31.823 -0.006 0.000 1.265 100 V HN 0.760 nan 8.190 nan 0.000 0.494 101 I N 2.091 122.658 120.570 -0.005 0.000 2.301 101 I HA 0.880 5.050 4.170 0.000 0.000 0.292 101 I C 0.146 176.260 176.117 -0.006 0.000 1.046 101 I CA 0.089 61.387 61.300 -0.004 0.000 1.282 101 I CB 0.732 38.730 38.000 -0.003 0.000 1.409 101 I HN 0.465 nan 8.210 nan 0.000 0.484 102 A N 4.349 127.166 122.820 -0.005 0.000 2.483 102 A HA 0.811 5.131 4.320 0.000 0.000 0.306 102 A C -0.202 177.380 177.584 -0.003 0.000 1.137 102 A CA -0.288 51.746 52.037 -0.006 0.000 0.626 102 A CB 0.323 19.318 19.000 -0.009 0.000 1.352 102 A HN 0.854 nan 8.150 nan 0.000 0.508 103 G N -1.477 107.321 108.800 -0.003 0.000 2.599 103 G HA2 0.576 4.536 3.960 0.000 0.000 0.264 103 G HA3 0.576 4.536 3.960 0.000 0.000 0.264 103 G C 1.178 176.077 174.900 -0.001 0.000 1.200 103 G CA 0.535 45.635 45.100 -0.001 0.000 0.896 103 G HN 1.879 nan 8.290 nan 0.000 0.536 104 A N -0.159 122.661 122.820 0.001 0.000 1.903 104 A HA -0.098 4.222 4.320 0.000 0.000 0.219 104 A C 2.527 180.111 177.584 0.000 0.000 1.191 104 A CA 2.307 54.345 52.037 0.002 0.000 0.638 104 A CB -0.738 18.265 19.000 0.005 0.000 0.823 104 A HN 0.546 nan 8.150 nan 0.000 0.451 105 V N 0.945 120.858 119.914 -0.002 0.000 2.221 105 V HA -0.127 3.993 4.120 0.000 0.000 0.242 105 V C -0.200 175.887 176.094 -0.011 0.000 1.041 105 V CA 2.235 64.532 62.300 -0.005 0.000 0.995 105 V CB -1.582 30.238 31.823 -0.006 0.000 0.635 105 V HN 0.469 nan 8.190 nan 0.000 0.448 106 P HA -0.175 nan 4.420 nan 0.000 0.228 106 P C 1.464 178.754 177.300 -0.017 0.000 1.151 106 P CA 1.322 64.411 63.100 -0.018 0.000 0.770 106 P CB -0.082 31.608 31.700 -0.016 0.000 0.786 107 R N 0.844 121.337 120.500 -0.011 0.000 2.061 107 R HA -0.070 4.270 4.340 0.000 0.000 0.230 107 R C 2.322 178.616 176.300 -0.009 0.000 1.140 107 R CA 1.753 57.848 56.100 -0.009 0.000 0.940 107 R CB -1.068 29.229 30.300 -0.004 0.000 0.839 107 R HN 0.024 nan 8.270 nan 0.000 0.429 108 A N 1.730 124.546 122.820 -0.007 0.000 1.908 108 A HA -0.162 4.158 4.320 0.000 0.000 0.218 108 A C 2.215 179.790 177.584 -0.014 0.000 1.181 108 A CA 1.569 53.603 52.037 -0.006 0.000 0.627 108 A CB -0.612 18.387 19.000 -0.002 0.000 0.818 108 A HN 0.386 nan 8.150 nan 0.000 0.445 109 I N 0.034 120.591 120.570 -0.022 0.000 2.069 109 I HA -0.267 3.903 4.170 0.000 0.000 0.237 109 I C 2.515 178.612 176.117 -0.034 0.000 1.053 109 I CA 1.627 62.906 61.300 -0.035 0.000 1.311 109 I CB -1.338 36.635 38.000 -0.045 0.000 1.030 109 I HN 0.324 nan 8.210 nan 0.000 0.398 110 L N 0.022 121.227 121.223 -0.029 0.000 2.201 110 L HA -0.179 4.161 4.340 0.000 0.000 0.212 110 L C 2.494 179.353 176.870 -0.018 0.000 1.105 110 L CA 1.036 55.860 54.840 -0.027 0.000 0.775 110 L CB -0.621 41.422 42.059 -0.026 0.000 0.913 110 L HN 0.371 nan 8.230 nan 0.000 0.440 111 E N 1.079 121.271 120.200 -0.013 0.000 2.072 111 E HA -0.189 4.161 4.350 0.000 0.000 0.191 111 E C 2.199 178.798 176.600 -0.002 0.000 0.985 111 E CA 0.951 57.348 56.400 -0.005 0.000 0.801 111 E CB 0.029 29.727 29.700 -0.002 0.000 0.750 111 E HN 0.481 nan 8.360 nan 0.000 0.452 112 L N 0.188 121.408 121.223 -0.005 0.000 2.610 112 L HA 0.048 4.389 4.340 0.000 0.000 0.232 112 L C 1.905 178.769 176.870 -0.011 0.000 1.149 112 L CA 0.361 55.200 54.840 -0.001 0.000 0.872 112 L CB -0.058 41.999 42.059 -0.003 0.000 0.992 112 L HN 0.158 nan 8.230 nan 0.000 0.447 113 A N -0.372 122.437 122.820 -0.019 0.000 2.307 113 A HA 0.386 4.706 4.320 0.000 0.000 0.218 113 A C 1.741 179.318 177.584 -0.011 0.000 1.228 113 A CA 0.566 52.587 52.037 -0.026 0.000 0.857 113 A CB -0.257 18.722 19.000 -0.036 0.000 0.897 113 A HN 0.469 nan 8.150 nan 0.000 0.495 114 G N -1.112 107.687 108.800 -0.001 0.000 2.162 114 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 114 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 114 G C 0.289 175.189 174.900 0.001 0.000 0.976 114 G CA 0.273 45.377 45.100 0.005 0.000 0.655 114 G HN 0.818 nan 8.290 nan 0.000 0.533 115 V N 0.810 120.721 119.914 -0.005 0.000 2.811 115 V HA 0.575 4.695 4.120 0.000 0.000 0.302 115 V C 1.446 177.538 176.094 -0.004 0.000 1.063 115 V CA 1.175 63.471 62.300 -0.007 0.000 1.088 115 V CB 1.400 33.214 31.823 -0.014 0.000 0.982 115 V HN 0.858 nan 8.190 nan 0.000 0.485 116 T N -2.311 112.241 114.554 -0.003 0.000 3.186 116 T HA 0.246 4.596 4.350 0.000 0.000 0.292 116 T C -0.173 174.526 174.700 -0.002 0.000 0.915 116 T CA -0.224 61.875 62.100 -0.001 0.000 0.902 116 T CB 0.286 69.154 68.868 0.001 0.000 1.192 116 T HN 0.612 nan 8.240 nan 0.000 0.563 117 D N 0.989 121.387 120.400 -0.003 0.000 2.616 117 D HA 0.626 5.266 4.640 0.000 0.000 0.238 117 D C -1.625 174.671 176.300 -0.007 0.000 1.354 117 D CA -0.250 53.748 54.000 -0.003 0.000 0.970 117 D CB 2.405 43.205 40.800 -0.001 0.000 1.369 117 D HN 0.271 nan 8.370 nan 0.000 0.585 118 I N 1.403 121.968 120.570 -0.008 0.000 2.752 118 I HA 0.252 4.422 4.170 0.000 0.000 0.290 118 I C -2.050 174.060 176.117 -0.012 0.000 1.507 118 I CA -0.353 60.939 61.300 -0.013 0.000 1.038 118 I CB 1.845 39.833 38.000 -0.020 0.000 1.390 118 I HN 0.261 nan 8.210 nan 0.000 0.435 119 L N 6.943 128.158 121.223 -0.012 0.000 2.282 119 L HA 0.837 5.177 4.340 0.000 0.000 0.288 119 L C -0.112 176.751 176.870 -0.013 0.000 1.033 119 L CA -0.319 54.515 54.840 -0.010 0.000 0.807 119 L CB 1.516 43.571 42.059 -0.006 0.000 1.209 119 L HN 0.768 nan 8.230 nan 0.000 0.423 120 T N 0.066 114.613 114.554 -0.011 0.000 2.787 120 T HA 0.724 5.074 4.350 0.000 0.000 0.297 120 T C -0.977 173.719 174.700 -0.007 0.000 1.221 120 T CA -0.994 61.099 62.100 -0.012 0.000 1.006 120 T CB 2.758 71.617 68.868 -0.015 0.000 1.328 120 T HN 0.595 nan 8.240 nan 0.000 0.509 121 K N -0.037 120.360 120.400 -0.005 0.000 2.622 121 K HA 0.330 4.650 4.320 0.000 0.000 0.273 121 K C -1.716 174.884 176.600 0.001 0.000 0.957 121 K CA -0.546 55.740 56.287 -0.002 0.000 0.861 121 K CB 1.905 34.404 32.500 -0.001 0.000 1.405 121 K HN 0.828 nan 8.250 nan 0.000 0.406 122 E N 3.472 123.673 120.200 0.003 0.000 2.216 122 E HA 0.474 4.824 4.350 0.000 0.000 0.279 122 E C -0.596 176.007 176.600 0.006 0.000 0.997 122 E CA -0.670 55.733 56.400 0.007 0.000 0.817 122 E CB 1.443 31.148 29.700 0.007 0.000 1.096 122 E HN 0.291 nan 8.360 nan 0.000 0.393 123 L N 0.989 122.217 121.223 0.008 0.000 2.303 123 L HA 0.576 4.916 4.340 0.000 0.000 0.256 123 L C 0.998 177.870 176.870 0.004 0.000 1.034 123 L CA -0.731 54.112 54.840 0.005 0.000 0.832 123 L CB 1.678 43.740 42.059 0.005 0.000 1.403 123 L HN 0.858 nan 8.230 nan 0.000 0.419 124 G N 0.741 109.540 108.800 -0.001 0.000 2.629 124 G HA2 -0.348 3.612 3.960 0.000 0.000 0.313 124 G HA3 -0.348 3.612 3.960 0.000 0.000 0.313 124 G C 0.302 175.197 174.900 -0.007 0.000 1.217 124 G CA 0.448 45.545 45.100 -0.006 0.000 0.994 124 G HN 0.765 nan 8.290 nan 0.000 0.549 125 S N -0.346 115.349 115.700 -0.009 0.000 2.606 125 S HA 0.576 5.046 4.470 0.000 0.000 0.257 125 S C 1.201 175.802 174.600 0.001 0.000 1.327 125 S CA 0.996 59.191 58.200 -0.009 0.000 0.984 125 S CB 0.742 63.931 63.200 -0.019 0.000 0.941 125 S HN 0.691 nan 8.310 nan 0.000 0.576 126 R N 0.388 120.888 120.500 0.000 0.000 2.504 126 R HA 0.191 4.531 4.340 0.000 0.000 0.396 126 R C -0.535 175.767 176.300 0.003 0.000 0.896 126 R CA -0.356 55.746 56.100 0.004 0.000 1.152 126 R CB 0.059 30.360 30.300 0.001 0.000 1.681 126 R HN 0.597 nan 8.270 nan 0.000 0.537 127 N N 2.501 121.200 118.700 -0.001 0.000 2.374 127 N HA -0.036 4.704 4.740 0.000 0.000 0.269 127 N C -1.841 173.665 175.510 -0.007 0.000 1.310 127 N CA -0.921 52.123 53.050 -0.010 0.000 0.877 127 N CB 1.266 39.740 38.487 -0.021 0.000 1.096 127 N HN -0.078 nan 8.380 nan 0.000 0.484 128 P HA -0.160 nan 4.420 nan 0.000 0.215 128 P C 1.561 178.843 177.300 -0.031 0.000 1.157 128 P CA 1.305 64.394 63.100 -0.018 0.000 0.874 128 P CB 0.236 31.924 31.700 -0.021 0.000 0.790 129 I N -0.802 119.721 120.570 -0.079 0.000 2.118 129 I HA -0.301 3.869 4.170 0.000 0.000 0.241 129 I C 1.960 178.074 176.117 -0.006 0.000 1.070 129 I CA 1.717 62.938 61.300 -0.131 0.000 1.327 129 I CB -0.840 36.996 38.000 -0.273 0.000 1.034 129 I HN -0.031 nan 8.210 nan 0.000 0.405 130 N N 0.782 119.488 118.700 0.010 0.000 2.244 130 N HA -0.109 4.631 4.740 0.000 0.000 0.183 130 N C 1.780 177.396 175.510 0.177 0.000 1.016 130 N CA 1.133 54.278 53.050 0.157 0.000 0.866 130 N CB -0.238 38.350 38.487 0.168 0.000 0.980 130 N HN 0.263 nan 8.380 nan 0.000 0.430 131 I N 1.244 121.868 120.570 0.091 0.000 2.286 131 I HA -0.160 4.010 4.170 0.000 0.000 0.248 131 I C 2.242 178.381 176.117 0.036 0.000 1.115 131 I CA 0.555 61.892 61.300 0.062 0.000 1.392 131 I CB -1.465 36.552 38.000 0.029 0.000 1.065 131 I HN 0.010 nan 8.210 nan 0.000 0.418 132 A N 0.646 123.489 122.820 0.038 0.000 1.841 132 A HA -0.256 4.064 4.320 0.000 0.000 0.216 132 A C 2.231 179.779 177.584 -0.059 0.000 1.199 132 A CA 1.586 53.618 52.037 -0.008 0.000 0.621 132 A CB -1.325 17.671 19.000 -0.008 0.000 0.835 132 A HN 0.343 nan 8.150 nan 0.000 0.445 133 Y N 0.115 120.255 120.300 -0.267 0.000 2.228 133 Y HA -0.211 4.339 4.550 0.000 0.000 0.285 133 Y C 2.903 178.538 175.900 -0.442 0.000 1.178 133 Y CA 0.956 58.779 58.100 -0.462 0.000 1.202 133 Y CB -0.769 37.154 38.460 -0.895 0.000 0.974 133 Y HN 0.351 nan 8.280 nan 0.000 0.527 134 A N -0.674 122.068 122.820 -0.130 0.000 1.898 134 A HA -0.172 4.148 4.320 0.000 0.000 0.216 134 A C 2.316 179.871 177.584 -0.049 0.000 1.181 134 A CA 2.175 54.187 52.037 -0.041 0.000 0.620 134 A CB -1.151 17.895 19.000 0.076 0.000 0.819 134 A HN 0.418 nan 8.150 nan 0.000 0.442 135 T N 0.228 114.750 114.554 -0.055 0.000 2.777 135 T HA -0.132 4.218 4.350 0.000 0.000 0.266 135 T C 1.994 176.643 174.700 -0.085 0.000 1.040 135 T CA 1.587 63.652 62.100 -0.059 0.000 1.141 135 T CB -0.265 68.570 68.868 -0.054 0.000 0.868 135 T HN 0.266 nan 8.240 nan 0.000 0.444 136 M N 1.362 120.889 119.600 -0.122 0.000 2.084 136 M HA -0.024 4.456 4.480 0.000 0.000 0.259 136 M C 2.279 178.511 176.300 -0.114 0.000 1.072 136 M CA 1.388 56.604 55.300 -0.140 0.000 1.107 136 M CB -1.285 31.187 32.600 -0.214 0.000 1.299 136 M HN 0.112 nan 8.290 nan 0.000 0.413 137 E N 0.081 120.209 120.200 -0.119 0.000 2.401 137 E HA -0.054 4.296 4.350 0.000 0.000 0.199 137 E C 1.819 178.392 176.600 -0.045 0.000 1.023 137 E CA 0.927 57.280 56.400 -0.077 0.000 0.859 137 E CB 0.029 29.686 29.700 -0.072 0.000 0.780 137 E HN 0.455 nan 8.360 nan 0.000 0.523 138 A N 0.365 123.154 122.820 -0.051 0.000 1.855 138 A HA -0.055 4.265 4.320 0.000 0.000 0.213 138 A C 2.288 179.840 177.584 -0.052 0.000 1.195 138 A CA 0.579 52.591 52.037 -0.042 0.000 0.610 138 A CB -0.547 18.426 19.000 -0.045 0.000 0.837 138 A HN 0.229 nan 8.150 nan 0.000 0.444 139 L N -0.887 120.299 121.223 -0.062 0.000 2.083 139 L HA -0.128 4.212 4.340 0.000 0.000 0.209 139 L C 2.671 179.517 176.870 -0.041 0.000 1.083 139 L CA 1.590 56.393 54.840 -0.060 0.000 0.752 139 L CB -0.476 41.543 42.059 -0.066 0.000 0.899 139 L HN 0.385 nan 8.230 nan 0.000 0.433 140 R N 0.181 120.656 120.500 -0.042 0.000 2.241 140 R HA -0.155 4.185 4.340 0.000 0.000 0.224 140 R C 1.978 178.274 176.300 -0.006 0.000 1.101 140 R CA 1.073 57.156 56.100 -0.029 0.000 0.995 140 R CB 0.068 30.345 30.300 -0.038 0.000 0.870 140 R HN 0.511 nan 8.270 nan 0.000 0.463 141 Q N -0.345 119.456 119.800 0.001 0.000 2.384 141 Q HA 0.138 4.478 4.340 0.000 0.000 0.207 141 Q C 0.046 176.091 176.000 0.075 0.000 0.904 141 Q CA -0.221 55.601 55.803 0.030 0.000 0.933 141 Q CB 0.475 29.230 28.738 0.028 0.000 1.077 141 Q HN 0.272 nan 8.270 nan 0.000 0.522 142 L N 1.992 123.247 121.223 0.054 0.000 2.529 142 L HA 0.002 4.342 4.340 0.000 0.000 0.287 142 L C 0.213 177.208 176.870 0.209 0.000 1.241 142 L CA 0.489 55.414 54.840 0.142 0.000 0.857 142 L CB 0.215 42.295 42.059 0.035 0.000 1.113 142 L HN 0.036 nan 8.230 nan 0.000 0.504 143 R N 1.037 121.746 120.500 0.348 0.000 2.510 143 R HA 0.252 4.593 4.340 0.000 0.000 0.294 143 R C -0.372 175.930 176.300 0.003 0.000 1.056 143 R CA -0.635 55.513 56.100 0.079 0.000 0.918 143 R CB 1.589 31.876 30.300 -0.022 0.000 1.187 143 R HN 0.747 nan 8.270 nan 0.000 0.437 144 T N -0.840 113.726 114.554 0.020 0.000 2.802 144 T HA 0.031 4.381 4.350 0.000 0.000 0.305 144 T C 1.469 176.146 174.700 -0.037 0.000 1.053 144 T CA -0.256 61.846 62.100 0.004 0.000 1.058 144 T CB 1.074 69.950 68.868 0.014 0.000 0.988 144 T HN 0.484 nan 8.240 nan 0.000 0.539 145 K N 1.857 122.237 120.400 -0.033 0.000 2.044 145 K HA -0.089 4.231 4.320 0.000 0.000 0.210 145 K C 2.379 178.961 176.600 -0.029 0.000 1.049 145 K CA 2.235 58.498 56.287 -0.039 0.000 0.927 145 K CB -1.236 31.250 32.500 -0.024 0.000 0.713 145 K HN 0.777 nan 8.250 nan 0.000 0.443 146 A N 0.896 123.706 122.820 -0.017 0.000 1.883 146 A HA -0.189 4.131 4.320 0.000 0.000 0.217 146 A C 1.831 179.407 177.584 -0.014 0.000 1.186 146 A CA 2.178 54.208 52.037 -0.012 0.000 0.624 146 A CB -0.971 18.026 19.000 -0.005 0.000 0.822 146 A HN 0.500 nan 8.150 nan 0.000 0.444 147 D N -0.326 120.066 120.400 -0.013 0.000 2.149 147 D HA -0.107 4.533 4.640 0.000 0.000 0.198 147 D C 1.959 178.247 176.300 -0.020 0.000 0.990 147 D CA 1.355 55.348 54.000 -0.012 0.000 0.839 147 D CB -0.423 40.374 40.800 -0.006 0.000 0.948 147 D HN 0.258 nan 8.370 nan 0.000 0.460 148 V N 1.736 121.630 119.914 -0.033 0.000 2.229 148 V HA -0.230 3.890 4.120 0.000 0.000 0.243 148 V C 2.380 178.458 176.094 -0.027 0.000 1.042 148 V CA 2.088 64.365 62.300 -0.039 0.000 1.000 148 V CB -0.842 30.945 31.823 -0.061 0.000 0.637 148 V HN 0.359 nan 8.190 nan 0.000 0.446 149 E N 1.092 121.277 120.200 -0.024 0.000 2.265 149 E HA -0.279 4.071 4.350 0.000 0.000 0.196 149 E C 2.262 178.855 176.600 -0.012 0.000 0.996 149 E CA 1.271 57.661 56.400 -0.017 0.000 0.832 149 E CB -0.405 29.285 29.700 -0.016 0.000 0.756 149 E HN 0.562 nan 8.360 nan 0.000 0.491 150 R N 1.364 121.857 120.500 -0.012 0.000 2.066 150 R HA -0.090 4.250 4.340 0.000 0.000 0.232 150 R C 2.301 178.597 176.300 -0.007 0.000 1.131 150 R CA 1.242 57.337 56.100 -0.008 0.000 0.955 150 R CB -0.156 30.140 30.300 -0.006 0.000 0.851 150 R HN 0.270 nan 8.270 nan 0.000 0.432 151 L N -0.330 120.888 121.223 -0.008 0.000 2.209 151 L HA 0.059 4.399 4.340 0.000 0.000 0.207 151 L C 2.755 179.621 176.870 -0.007 0.000 1.094 151 L CA 0.762 55.598 54.840 -0.006 0.000 0.790 151 L CB -0.342 41.713 42.059 -0.007 0.000 0.932 151 L HN 0.148 nan 8.230 nan 0.000 0.447 152 R N 0.469 120.963 120.500 -0.010 0.000 2.236 152 R HA -0.123 4.217 4.340 0.000 0.000 0.208 152 R C 2.105 178.401 176.300 -0.007 0.000 1.036 152 R CA 0.674 56.768 56.100 -0.009 0.000 1.001 152 R CB 0.199 30.491 30.300 -0.013 0.000 0.896 152 R HN 0.078 nan 8.270 nan 0.000 0.464 153 K N -0.150 120.246 120.400 -0.007 0.000 1.967 153 K HA -0.016 4.304 4.320 0.000 0.000 0.212 153 K C 1.010 177.607 176.600 -0.004 0.000 1.044 153 K CA 1.801 58.084 56.287 -0.005 0.000 0.942 153 K CB -0.461 32.036 32.500 -0.005 0.000 0.726 153 K HN 0.242 nan 8.250 nan 0.000 0.440 154 G N 1.094 109.892 108.800 -0.003 0.000 2.233 154 G HA2 -0.361 3.599 3.960 0.000 0.000 0.270 154 G HA3 -0.361 3.599 3.960 0.000 0.000 0.270 154 G C 0.008 174.908 174.900 -0.002 0.000 1.011 154 G CA 0.950 46.049 45.100 -0.002 0.000 0.762 154 G HN 0.509 nan 8.290 nan 0.000 0.511 155 E N 0.000 120.199 120.200 -0.002 0.000 2.725 155 E HA 0.000 4.350 4.350 0.000 0.000 0.291 155 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 155 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440