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 1h47_1_B DATA FIRST_RESID -1 DATA SEQUENCE LEMRIGHGFD VHAFGGEGPI IIGGVRIPYE KGLLAHSDGD VALHALTDAL DATA SEQUENCE LGAAALGDIG KLFPDTDPAF KGADSRELLR EAWRRIQAKG YTLGNVDVTI DATA SEQUENCE IAQAPKMLPH IPQMRVFIAE DLGCHMDDVN VKATTTEKLG FTGRGEGIAC DATA SEQUENCE EAVALLIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.891 176.870 0.034 0.000 1.165 -1 L CA 0.000 54.857 54.840 0.028 0.000 0.813 -1 L CB 0.000 42.073 42.059 0.023 0.000 0.961 0 E N 2.501 122.729 120.200 0.045 0.000 2.105 0 E HA 0.521 4.869 4.350 -0.004 0.000 0.285 0 E C -0.898 175.747 176.600 0.075 0.000 1.055 0 E CA -0.309 56.127 56.400 0.059 0.000 0.843 0 E CB 0.647 30.390 29.700 0.071 0.000 1.067 0 E HN 0.321 nan 8.360 nan 0.000 0.398 1 M N 3.899 123.534 119.600 0.057 0.000 2.537 1 M HA 0.504 4.981 4.480 -0.004 0.000 0.324 1 M C -0.202 176.120 176.300 0.036 0.000 1.187 1 M CA -0.693 54.639 55.300 0.052 0.000 0.993 1 M CB 2.136 34.757 32.600 0.035 0.000 1.666 1 M HN 0.383 nan 8.290 nan 0.000 0.461 2 R N 1.363 121.868 120.500 0.010 0.000 2.686 2 R HA 0.611 4.949 4.340 -0.004 0.000 0.283 2 R C -1.334 174.942 176.300 -0.040 0.000 0.978 2 R CA -0.861 55.224 56.100 -0.026 0.000 0.897 2 R CB 2.631 32.885 30.300 -0.077 0.000 1.192 2 R HN 0.551 nan 8.270 nan 0.000 0.457 3 I N 1.383 121.938 120.570 -0.025 0.000 2.437 3 I HA 0.618 4.785 4.170 -0.004 0.000 0.298 3 I C -0.149 175.962 176.117 -0.011 0.000 0.984 3 I CA 0.016 61.309 61.300 -0.011 0.000 1.214 3 I CB 1.660 39.663 38.000 0.005 0.000 1.365 3 I HN 0.798 nan 8.210 nan 0.000 0.469 4 G N 5.667 114.471 108.800 0.007 0.000 2.660 4 G HA2 0.410 4.368 3.960 -0.004 0.000 0.294 4 G HA3 0.410 4.368 3.960 -0.004 0.000 0.294 4 G C -1.809 173.144 174.900 0.088 0.000 1.369 4 G CA -0.347 44.772 45.100 0.031 0.000 0.912 4 G HN 0.754 nan 8.290 nan 0.000 0.479 5 H N -0.455 118.617 119.070 0.003 0.000 2.768 5 H HA 0.736 5.291 4.556 -0.003 0.000 0.371 5 H C -0.835 174.520 175.328 0.044 0.000 1.151 5 H CA -0.332 55.730 56.048 0.023 0.000 1.165 5 H CB 2.214 31.989 29.762 0.023 0.000 1.722 5 H HN 0.901 nan 8.280 nan 0.000 0.543 6 G N 2.600 111.024 108.800 -0.626 0.000 2.638 6 G HA2 0.476 4.433 3.960 -0.004 0.000 0.302 6 G HA3 0.476 4.433 3.960 -0.004 0.000 0.302 6 G C -2.309 172.387 174.900 -0.341 0.000 1.365 6 G CA -0.575 44.332 45.100 -0.322 0.000 0.987 6 G HN 0.392 nan 8.290 nan 0.000 0.495 7 F N 1.438 121.276 119.950 -0.187 0.000 2.574 7 F HA 0.666 5.192 4.527 -0.002 0.000 0.313 7 F C -1.714 174.098 175.800 0.019 0.000 1.130 7 F CA -0.852 57.112 58.000 -0.060 0.000 0.936 7 F CB 2.684 41.722 39.000 0.062 0.000 1.219 7 F HN 0.491 nan 8.300 nan 0.000 0.445 8 D N 3.641 123.599 120.400 -0.735 0.000 2.753 8 D HA 0.718 5.356 4.640 -0.004 0.000 0.224 8 D C -1.861 173.977 176.300 -0.769 0.000 1.213 8 D CA -0.214 53.445 54.000 -0.569 0.000 0.833 8 D CB 2.806 43.491 40.800 -0.192 0.000 1.607 8 D HN 0.361 nan 8.370 nan 0.000 0.463 9 V N 3.345 122.888 119.914 -0.618 0.000 2.760 9 V HA 0.478 4.596 4.120 -0.004 0.000 0.309 9 V C -0.889 174.840 176.094 -0.608 0.000 1.077 9 V CA -0.706 61.325 62.300 -0.450 0.000 0.910 9 V CB 2.182 33.832 31.823 -0.289 0.000 1.008 9 V HN 0.616 nan 8.190 nan 0.000 0.424 10 H N 1.821 120.748 119.070 -0.238 0.000 2.768 10 H HA 0.725 5.279 4.556 -0.003 0.000 0.371 10 H C -0.055 175.115 175.328 -0.264 0.000 1.151 10 H CA -0.317 55.591 56.048 -0.234 0.000 1.165 10 H CB 2.410 32.040 29.762 -0.219 0.000 1.722 10 H HN 0.809 nan 8.280 nan 0.000 0.543 11 A N 2.464 125.237 122.820 -0.079 0.000 2.354 11 A HA 0.398 4.716 4.320 -0.004 0.000 0.269 11 A C -0.520 177.024 177.584 -0.067 0.000 1.109 11 A CA -0.358 51.619 52.037 -0.100 0.000 0.800 11 A CB -0.092 18.883 19.000 -0.041 0.000 1.045 11 A HN 0.410 nan 8.150 nan 0.000 0.489 12 F N 0.945 120.948 119.950 0.089 0.000 2.506 12 F HA 0.479 5.003 4.527 -0.004 0.000 0.351 12 F C 1.228 177.061 175.800 0.056 0.000 1.136 12 F CA 1.153 59.208 58.000 0.091 0.000 1.298 12 F CB 0.997 40.075 39.000 0.131 0.000 1.145 12 F HN 0.743 nan 8.300 nan 0.000 0.593 13 G N 0.262 109.222 108.800 0.268 0.000 2.667 13 G HA2 0.548 4.505 3.960 -0.004 0.000 0.294 13 G HA3 0.548 4.505 3.960 -0.004 0.000 0.294 13 G C -0.405 174.555 174.900 0.100 0.000 1.467 13 G CA 0.038 45.222 45.100 0.139 0.000 0.852 13 G HN 1.122 nan 8.290 nan 0.000 0.521 14 G N 0.431 109.264 108.800 0.055 0.000 2.564 14 G HA2 0.108 4.065 3.960 -0.004 0.000 0.273 14 G HA3 0.108 4.065 3.960 -0.004 0.000 0.273 14 G C -0.026 174.886 174.900 0.021 0.000 1.242 14 G CA 0.495 45.614 45.100 0.031 0.000 0.951 14 G HN 1.324 nan 8.290 nan 0.000 0.564 15 E N 0.815 121.024 120.200 0.015 0.000 2.212 15 E HA 0.590 4.938 4.350 -0.004 0.000 0.270 15 E C 0.899 177.514 176.600 0.025 0.000 0.956 15 E CA -0.172 56.227 56.400 -0.000 0.000 0.825 15 E CB 0.702 30.397 29.700 -0.008 0.000 1.167 15 E HN 1.139 nan 8.360 nan 0.000 0.400 16 G N 1.629 110.442 108.800 0.021 0.000 2.647 16 G HA2 0.257 4.215 3.960 -0.004 0.000 0.271 16 G HA3 0.257 4.215 3.960 -0.004 0.000 0.271 16 G C -1.947 172.976 174.900 0.038 0.000 1.300 16 G CA -0.672 44.465 45.100 0.061 0.000 0.997 16 G HN 0.424 nan 8.290 nan 0.000 0.533 17 P HA 0.253 nan 4.420 nan 0.000 0.274 17 P C 0.053 177.394 177.300 0.069 0.000 1.256 17 P CA -0.226 62.908 63.100 0.057 0.000 0.795 17 P CB 0.878 32.593 31.700 0.024 0.000 1.038 18 I N -2.044 118.575 120.570 0.083 0.000 2.677 18 I HA 0.525 4.693 4.170 -0.004 0.000 0.305 18 I C -0.296 175.820 176.117 -0.001 0.000 0.988 18 I CA -1.071 60.267 61.300 0.063 0.000 1.260 18 I CB 0.774 38.840 38.000 0.111 0.000 1.410 18 I HN 0.090 nan 8.210 nan 0.000 0.523 19 I N 5.634 126.194 120.570 -0.017 0.000 2.382 19 I HA 0.427 4.595 4.170 -0.004 0.000 0.286 19 I C -0.698 175.403 176.117 -0.027 0.000 1.002 19 I CA -0.401 60.883 61.300 -0.027 0.000 1.135 19 I CB 1.540 39.522 38.000 -0.030 0.000 1.288 19 I HN 0.406 nan 8.210 nan 0.000 0.448 20 I N 5.064 125.622 120.570 -0.019 0.000 2.478 20 I HA 0.323 4.490 4.170 -0.004 0.000 0.287 20 I C 0.948 177.081 176.117 0.026 0.000 1.042 20 I CA -0.447 60.848 61.300 -0.008 0.000 1.067 20 I CB 1.345 39.332 38.000 -0.022 0.000 1.233 20 I HN 0.864 nan 8.210 nan 0.000 0.431 21 G N 4.499 113.321 108.800 0.036 0.000 2.283 21 G HA2 -0.147 3.811 3.960 -0.004 0.000 0.280 21 G HA3 -0.147 3.811 3.960 -0.004 0.000 0.280 21 G C 1.039 176.026 174.900 0.143 0.000 1.029 21 G CA 0.835 45.977 45.100 0.070 0.000 0.840 21 G HN 1.715 nan 8.290 nan 0.000 0.505 22 G N -3.275 105.580 108.800 0.093 0.000 2.162 22 G HA2 -0.013 3.945 3.960 -0.004 0.000 0.260 22 G HA3 -0.013 3.945 3.960 -0.004 0.000 0.260 22 G C 0.318 175.322 174.900 0.173 0.000 0.976 22 G CA 0.623 45.769 45.100 0.077 0.000 0.655 22 G HN 1.671 nan 8.290 nan 0.000 0.533 23 V N 0.882 120.892 119.914 0.161 0.000 2.459 23 V HA 0.499 4.617 4.120 -0.004 0.000 0.295 23 V C 0.822 176.922 176.094 0.010 0.000 1.029 23 V CA -0.967 61.418 62.300 0.142 0.000 0.874 23 V CB 1.647 33.533 31.823 0.106 0.000 0.985 23 V HN 0.336 nan 8.190 nan 0.000 0.438 24 R N 4.753 125.256 120.500 0.007 0.000 2.296 24 R HA 0.499 4.837 4.340 -0.004 0.000 0.323 24 R C -0.813 175.415 176.300 -0.120 0.000 1.067 24 R CA -0.026 56.053 56.100 -0.035 0.000 0.946 24 R CB 0.466 30.765 30.300 -0.000 0.000 0.991 24 R HN 0.584 nan 8.270 nan 0.000 0.448 25 I N 5.598 126.072 120.570 -0.160 0.000 2.378 25 I HA 0.284 4.452 4.170 -0.004 0.000 0.291 25 I C -2.139 173.942 176.117 -0.060 0.000 0.992 25 I CA -2.788 58.353 61.300 -0.263 0.000 1.154 25 I CB 2.078 39.857 38.000 -0.368 0.000 1.315 25 I HN 0.242 nan 8.210 nan 0.000 0.448 26 P HA 0.115 nan 4.420 nan 0.000 0.267 26 P C -1.370 176.036 177.300 0.176 0.000 1.205 26 P CA 0.342 63.486 63.100 0.073 0.000 0.765 26 P CB 0.310 32.052 31.700 0.070 0.000 0.828 27 Y N 1.237 121.520 120.300 -0.029 0.000 2.638 27 Y HA 0.210 4.758 4.550 -0.003 0.000 0.335 27 Y C 0.993 176.852 175.900 -0.068 0.000 1.155 27 Y CA -0.939 57.130 58.100 -0.053 0.000 1.046 27 Y CB 1.578 40.004 38.460 -0.058 0.000 1.303 27 Y HN 0.234 nan 8.280 nan 0.000 0.460 28 E N 1.036 120.859 120.200 -0.629 0.000 2.274 28 E HA 0.013 4.361 4.350 -0.004 0.000 0.194 28 E C -0.596 175.777 176.600 -0.378 0.000 0.996 28 E CA 1.175 57.291 56.400 -0.473 0.000 0.840 28 E CB 0.111 29.479 29.700 -0.554 0.000 0.772 28 E HN 0.363 nan 8.360 nan 0.000 0.491 29 K N -0.757 119.368 120.400 -0.459 0.000 2.328 29 K HA 0.610 4.928 4.320 -0.004 0.000 0.246 29 K C 0.209 176.892 176.600 0.138 0.000 0.955 29 K CA -0.623 55.576 56.287 -0.147 0.000 0.817 29 K CB 2.140 34.485 32.500 -0.258 0.000 1.208 29 K HN 0.026 nan 8.250 nan 0.000 0.432 30 G N 0.888 109.789 108.800 0.169 0.000 2.583 30 G HA2 0.585 4.542 3.960 -0.004 0.000 0.280 30 G HA3 0.585 4.542 3.960 -0.004 0.000 0.280 30 G C -1.000 174.079 174.900 0.298 0.000 1.376 30 G CA -0.812 44.409 45.100 0.201 0.000 1.043 30 G HN 0.349 nan 8.290 nan 0.000 0.538 31 L N 0.029 121.340 121.223 0.147 0.000 2.356 31 L HA 0.375 4.713 4.340 -0.004 0.000 0.277 31 L C -0.331 176.524 176.870 -0.025 0.000 0.996 31 L CA -0.570 54.305 54.840 0.059 0.000 0.822 31 L CB 2.091 44.119 42.059 -0.053 0.000 1.256 31 L HN 0.257 nan 8.230 nan 0.000 0.413 32 L N 4.137 125.362 121.223 0.004 0.000 2.500 32 L HA 0.475 4.813 4.340 -0.004 0.000 0.272 32 L C 0.264 177.105 176.870 -0.049 0.000 1.149 32 L CA 0.330 55.167 54.840 -0.006 0.000 0.897 32 L CB 0.444 42.523 42.059 0.033 0.000 1.178 32 L HN 0.777 nan 8.230 nan 0.000 0.473 33 A N 0.972 123.733 122.820 -0.098 0.000 2.605 33 A HA 0.544 4.862 4.320 -0.004 0.000 0.294 33 A C 0.310 177.856 177.584 -0.063 0.000 1.062 33 A CA 0.076 52.039 52.037 -0.123 0.000 0.682 33 A CB 0.393 19.090 19.000 -0.506 0.000 1.278 33 A HN 0.790 nan 8.150 nan 0.000 0.410 34 H N 0.214 119.277 119.070 -0.012 0.000 2.389 34 H HA 0.240 4.794 4.556 -0.004 0.000 0.299 34 H C 1.635 176.953 175.328 -0.018 0.000 1.081 34 H CA 2.561 58.609 56.048 -0.001 0.000 1.345 34 H CB -0.350 29.429 29.762 0.028 0.000 1.393 34 H HN 1.518 nan 8.280 nan 0.000 0.520 35 S N 0.639 116.318 115.700 -0.035 0.000 2.598 35 S HA 0.156 4.624 4.470 -0.004 0.000 0.267 35 S C 1.105 175.646 174.600 -0.099 0.000 1.189 35 S CA 0.169 58.341 58.200 -0.048 0.000 1.010 35 S CB 0.819 64.009 63.200 -0.016 0.000 1.084 35 S HN 0.649 nan 8.310 nan 0.000 0.541 36 D N -1.240 119.105 120.400 -0.093 0.000 2.392 36 D HA 0.142 4.779 4.640 -0.004 0.000 0.228 36 D C 1.339 177.532 176.300 -0.179 0.000 1.003 36 D CA 0.814 54.750 54.000 -0.107 0.000 0.917 36 D CB -1.079 39.676 40.800 -0.074 0.000 0.890 36 D HN 1.229 nan 8.370 nan 0.000 0.532 37 G N 0.286 108.900 108.800 -0.310 0.000 2.143 37 G HA2 -0.290 3.667 3.960 -0.004 0.000 0.248 37 G HA3 -0.290 3.667 3.960 -0.004 0.000 0.248 37 G C -0.140 174.564 174.900 -0.327 0.000 0.991 37 G CA 0.107 44.851 45.100 -0.593 0.000 0.689 37 G HN 0.526 nan 8.290 nan 0.000 0.522 38 D N 0.592 120.905 120.400 -0.145 0.000 2.398 38 D HA 0.322 4.960 4.640 -0.004 0.000 0.250 38 D C 1.539 177.855 176.300 0.026 0.000 1.287 38 D CA 0.317 54.290 54.000 -0.045 0.000 0.992 38 D CB 0.837 41.626 40.800 -0.019 0.000 1.071 38 D HN 0.073 nan 8.370 nan 0.000 0.514 39 V N 4.232 124.160 119.914 0.024 0.000 2.490 39 V HA -0.224 3.893 4.120 -0.004 0.000 0.250 39 V C 2.115 178.225 176.094 0.026 0.000 1.061 39 V CA 2.241 64.570 62.300 0.049 0.000 1.064 39 V CB -0.137 31.690 31.823 0.006 0.000 0.670 39 V HN 0.635 nan 8.190 nan 0.000 0.461 40 A N -0.564 122.263 122.820 0.012 0.000 1.872 40 A HA -0.062 4.255 4.320 -0.004 0.000 0.214 40 A C 2.094 179.688 177.584 0.017 0.000 1.187 40 A CA 1.651 53.690 52.037 0.005 0.000 0.614 40 A CB -0.440 18.561 19.000 0.002 0.000 0.826 40 A HN 0.520 nan 8.150 nan 0.000 0.442 41 L N -1.672 119.570 121.223 0.031 0.000 2.156 41 L HA -0.134 4.204 4.340 -0.004 0.000 0.208 41 L C 2.561 179.452 176.870 0.035 0.000 1.095 41 L CA 1.564 56.416 54.840 0.021 0.000 0.770 41 L CB -0.659 41.409 42.059 0.014 0.000 0.914 41 L HN 0.598 nan 8.230 nan 0.000 0.439 42 H N 0.198 119.260 119.070 -0.014 0.000 2.326 42 H HA -0.111 4.442 4.556 -0.004 0.000 0.301 42 H C 2.223 177.535 175.328 -0.027 0.000 1.081 42 H CA 1.702 57.750 56.048 -0.001 0.000 1.334 42 H CB 0.206 29.983 29.762 0.026 0.000 1.385 42 H HN 0.269 nan 8.280 nan 0.000 0.504 43 A N 0.297 123.162 122.820 0.075 0.000 1.930 43 A HA -0.091 4.226 4.320 -0.004 0.000 0.217 43 A C 2.316 179.863 177.584 -0.063 0.000 1.175 43 A CA 1.417 53.442 52.037 -0.019 0.000 0.627 43 A CB -0.780 18.186 19.000 -0.056 0.000 0.815 43 A HN 0.480 nan 8.150 nan 0.000 0.443 44 L N -0.199 120.994 121.223 -0.049 0.000 2.017 44 L HA -0.103 4.235 4.340 -0.004 0.000 0.208 44 L C 2.391 179.222 176.870 -0.065 0.000 1.073 44 L CA 2.861 57.664 54.840 -0.061 0.000 0.745 44 L CB -1.151 40.874 42.059 -0.057 0.000 0.894 44 L HN 0.344 nan 8.230 nan 0.000 0.432 45 T N -0.261 114.253 114.554 -0.066 0.000 2.665 45 T HA -0.200 4.147 4.350 -0.004 0.000 0.268 45 T C 1.527 176.186 174.700 -0.069 0.000 1.035 45 T CA 1.762 63.828 62.100 -0.058 0.000 1.151 45 T CB -0.426 68.394 68.868 -0.080 0.000 0.862 45 T HN 0.411 nan 8.240 nan 0.000 0.438 46 D N 0.889 121.225 120.400 -0.108 0.000 2.144 46 D HA 0.050 4.688 4.640 -0.004 0.000 0.200 46 D C 2.360 178.632 176.300 -0.047 0.000 0.978 46 D CA 1.080 55.032 54.000 -0.079 0.000 0.833 46 D CB -0.482 40.277 40.800 -0.067 0.000 0.961 46 D HN 0.390 nan 8.370 nan 0.000 0.470 47 A N 0.764 123.549 122.820 -0.059 0.000 1.883 47 A HA -0.164 4.154 4.320 -0.004 0.000 0.217 47 A C 2.389 179.958 177.584 -0.025 0.000 1.186 47 A CA 1.128 53.140 52.037 -0.042 0.000 0.624 47 A CB -0.889 18.075 19.000 -0.060 0.000 0.822 47 A HN 0.225 nan 8.150 nan 0.000 0.444 48 L N -0.791 120.420 121.223 -0.020 0.000 2.046 48 L HA -0.190 4.148 4.340 -0.004 0.000 0.208 48 L C 2.581 179.458 176.870 0.013 0.000 1.077 48 L CA 1.157 56.009 54.840 0.019 0.000 0.747 48 L CB -0.548 41.556 42.059 0.076 0.000 0.896 48 L HN 0.362 nan 8.230 nan 0.000 0.432 49 L N -0.668 120.556 121.223 0.001 0.000 2.093 49 L HA -0.088 4.249 4.340 -0.004 0.000 0.208 49 L C 2.712 179.562 176.870 -0.034 0.000 1.085 49 L CA 1.199 56.028 54.840 -0.018 0.000 0.755 49 L CB -1.135 40.900 42.059 -0.040 0.000 0.904 49 L HN 0.314 nan 8.230 nan 0.000 0.435 50 G N -0.145 108.639 108.800 -0.025 0.000 2.446 50 G HA2 -0.304 3.653 3.960 -0.004 0.000 0.217 50 G HA3 -0.304 3.653 3.960 -0.004 0.000 0.217 50 G C 1.747 176.623 174.900 -0.040 0.000 1.168 50 G CA 0.873 45.965 45.100 -0.014 0.000 0.771 50 G HN 0.470 nan 8.290 nan 0.000 0.551 51 A N 0.704 123.483 122.820 -0.068 0.000 2.019 51 A HA 0.373 4.691 4.320 -0.004 0.000 0.219 51 A C 2.509 179.943 177.584 -0.249 0.000 1.164 51 A CA 2.000 53.958 52.037 -0.132 0.000 0.644 51 A CB -0.377 18.538 19.000 -0.141 0.000 0.805 51 A HN 0.866 nan 8.150 nan 0.000 0.449 52 A N -1.714 120.959 122.820 -0.244 0.000 2.307 52 A HA 0.540 4.858 4.320 -0.004 0.000 0.218 52 A C 1.324 178.896 177.584 -0.019 0.000 1.228 52 A CA 0.977 52.852 52.037 -0.269 0.000 0.857 52 A CB -0.911 18.003 19.000 -0.143 0.000 0.897 52 A HN 1.936 nan 8.150 nan 0.000 0.495 53 A N -1.039 121.763 122.820 -0.029 0.000 2.704 53 A HA -0.169 4.149 4.320 -0.004 0.000 0.299 53 A C 0.667 178.253 177.584 0.004 0.000 1.507 53 A CA 1.258 53.296 52.037 0.002 0.000 0.776 53 A CB -2.252 16.762 19.000 0.024 0.000 1.027 53 A HN 0.659 nan 8.150 nan 0.000 0.475 54 L N -1.339 119.877 121.223 -0.012 0.000 2.741 54 L HA 0.453 4.790 4.340 -0.004 0.000 0.237 54 L C 1.784 178.624 176.870 -0.049 0.000 1.178 54 L CA 0.521 55.344 54.840 -0.028 0.000 0.973 54 L CB -0.247 41.791 42.059 -0.035 0.000 1.255 54 L HN 1.325 nan 8.230 nan 0.000 0.498 55 G N 1.513 110.294 108.800 -0.033 0.000 2.866 55 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.274 55 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.274 55 G C -0.466 174.414 174.900 -0.034 0.000 1.413 55 G CA 0.220 45.301 45.100 -0.031 0.000 0.997 55 G HN 0.493 nan 8.290 nan 0.000 0.559 56 D N -1.060 119.307 120.400 -0.056 0.000 2.713 56 D HA 0.473 5.111 4.640 -0.004 0.000 0.306 56 D C 1.245 177.488 176.300 -0.096 0.000 1.299 56 D CA 0.115 54.081 54.000 -0.057 0.000 0.823 56 D CB -0.234 40.558 40.800 -0.014 0.000 1.353 56 D HN 1.253 nan 8.370 nan 0.000 0.447 57 I N -1.194 119.321 120.570 -0.092 0.000 2.248 57 I HA 0.072 4.239 4.170 -0.004 0.000 0.248 57 I C 2.209 178.340 176.117 0.024 0.000 1.107 57 I CA 2.015 63.291 61.300 -0.039 0.000 1.373 57 I CB -1.177 36.765 38.000 -0.097 0.000 1.055 57 I HN 0.524 nan 8.210 nan 0.000 0.418 58 G N 0.441 109.264 108.800 0.039 0.000 2.408 58 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.217 58 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.217 58 G C 1.730 176.633 174.900 0.005 0.000 1.150 58 G CA 0.833 45.973 45.100 0.066 0.000 0.776 58 G HN 0.478 nan 8.290 nan 0.000 0.542 59 K N -0.521 119.850 120.400 -0.049 0.000 2.057 59 K HA 0.045 4.363 4.320 -0.004 0.000 0.206 59 K C 2.421 178.920 176.600 -0.169 0.000 1.050 59 K CA 0.700 56.939 56.287 -0.080 0.000 0.935 59 K CB -0.172 32.282 32.500 -0.076 0.000 0.715 59 K HN 0.230 nan 8.250 nan 0.000 0.439 60 L N -0.125 120.894 121.223 -0.341 0.000 2.109 60 L HA -0.049 4.289 4.340 -0.004 0.000 0.207 60 L C 0.339 176.768 176.870 -0.735 0.000 1.086 60 L CA 1.310 55.729 54.840 -0.700 0.000 0.760 60 L CB 0.078 41.385 42.059 -1.255 0.000 0.910 60 L HN 0.047 nan 8.230 nan 0.000 0.437 61 F N -0.624 119.299 119.950 -0.045 0.000 2.531 61 F HA 0.405 4.929 4.527 -0.004 0.000 0.333 61 F C -2.124 173.700 175.800 0.040 0.000 1.292 61 F CA -3.149 54.849 58.000 -0.005 0.000 1.184 61 F CB -0.606 38.362 39.000 -0.052 0.000 1.426 61 F HN -0.169 nan 8.300 nan 0.000 0.559 62 P HA -0.028 nan 4.420 nan 0.000 0.269 62 P C 1.126 178.505 177.300 0.131 0.000 1.217 62 P CA 0.097 63.267 63.100 0.116 0.000 0.783 62 P CB 1.000 32.747 31.700 0.079 0.000 0.898 63 D N 0.597 121.055 120.400 0.098 0.000 2.149 63 D HA -0.175 4.463 4.640 -0.004 0.000 0.198 63 D C 1.138 177.484 176.300 0.077 0.000 0.990 63 D CA 1.777 55.828 54.000 0.085 0.000 0.839 63 D CB -0.348 40.489 40.800 0.063 0.000 0.948 63 D HN 0.272 nan 8.370 nan 0.000 0.460 64 T N -0.212 114.384 114.554 0.070 0.000 3.107 64 T HA -0.031 4.317 4.350 -0.004 0.000 0.249 64 T C 0.011 174.752 174.700 0.068 0.000 1.096 64 T CA -0.277 61.858 62.100 0.058 0.000 1.012 64 T CB -0.203 68.692 68.868 0.045 0.000 0.977 64 T HN 0.070 nan 8.240 nan 0.000 0.527 65 D N 1.859 122.318 120.400 0.098 0.000 2.313 65 D HA 0.193 4.831 4.640 -0.004 0.000 0.239 65 D C -1.277 175.092 176.300 0.116 0.000 1.142 65 D CA -2.106 51.964 54.000 0.117 0.000 0.847 65 D CB 2.024 42.928 40.800 0.174 0.000 1.082 65 D HN 0.129 nan 8.370 nan 0.000 0.480 66 P HA -0.083 nan 4.420 nan 0.000 0.219 66 P C 1.225 178.533 177.300 0.013 0.000 1.150 66 P CA 0.616 63.739 63.100 0.038 0.000 0.814 66 P CB 0.202 31.910 31.700 0.014 0.000 0.787 67 A N 0.213 123.037 122.820 0.008 0.000 1.906 67 A HA -0.232 4.085 4.320 -0.004 0.000 0.222 67 A C 1.764 179.152 177.584 -0.327 0.000 1.282 67 A CA 2.266 54.215 52.037 -0.147 0.000 0.675 67 A CB -1.818 17.147 19.000 -0.059 0.000 0.838 67 A HN 0.253 nan 8.150 nan 0.000 0.469 68 F N -0.440 119.527 119.950 0.028 0.000 2.678 68 F HA 0.315 4.840 4.527 -0.003 0.000 0.305 68 F C 1.370 177.130 175.800 -0.067 0.000 1.090 68 F CA 0.416 58.380 58.000 -0.060 0.000 1.272 68 F CB -0.050 38.840 39.000 -0.184 0.000 1.060 68 F HN 0.211 nan 8.300 nan 0.000 0.576 69 K N 0.881 121.338 120.400 0.096 0.000 2.491 69 K HA 0.381 4.699 4.320 -0.004 0.000 0.279 69 K C 1.371 177.980 176.600 0.015 0.000 1.026 69 K CA 0.547 56.866 56.287 0.053 0.000 1.070 69 K CB -1.083 31.440 32.500 0.038 0.000 0.887 69 K HN 0.800 nan 8.250 nan 0.000 0.481 70 G N -0.071 108.735 108.800 0.010 0.000 2.199 70 G HA2 0.093 4.050 3.960 -0.004 0.000 0.254 70 G HA3 0.093 4.050 3.960 -0.004 0.000 0.254 70 G C 0.651 175.541 174.900 -0.016 0.000 0.982 70 G CA 0.591 45.686 45.100 -0.009 0.000 0.632 70 G HN 2.147 nan 8.290 nan 0.000 0.529 71 A N 0.716 123.533 122.820 -0.006 0.000 2.445 71 A HA 0.529 4.847 4.320 -0.004 0.000 0.242 71 A C 0.686 178.247 177.584 -0.037 0.000 1.075 71 A CA 0.739 52.771 52.037 -0.009 0.000 0.777 71 A CB 0.182 19.215 19.000 0.054 0.000 1.013 71 A HN 1.048 nan 8.150 nan 0.000 0.493 72 D N 1.019 121.394 120.400 -0.043 0.000 2.377 72 D HA 0.232 4.870 4.640 -0.004 0.000 0.245 72 D C 0.808 177.070 176.300 -0.065 0.000 1.196 72 D CA 0.160 54.127 54.000 -0.054 0.000 0.962 72 D CB 0.534 41.298 40.800 -0.059 0.000 1.127 72 D HN 0.160 nan 8.370 nan 0.000 0.471 73 S N -0.621 115.045 115.700 -0.056 0.000 2.428 73 S HA -0.056 4.412 4.470 -0.004 0.000 0.230 73 S C 1.748 176.317 174.600 -0.053 0.000 1.014 73 S CA 0.419 58.592 58.200 -0.045 0.000 0.957 73 S CB -0.196 62.999 63.200 -0.008 0.000 0.784 73 S HN 0.416 nan 8.310 nan 0.000 0.499 74 R N 1.069 121.531 120.500 -0.063 0.000 2.115 74 R HA 0.012 4.349 4.340 -0.004 0.000 0.226 74 R C 2.118 178.393 176.300 -0.042 0.000 1.100 74 R CA 1.013 57.076 56.100 -0.062 0.000 0.980 74 R CB -0.141 30.093 30.300 -0.109 0.000 0.875 74 R HN 0.503 nan 8.270 nan 0.000 0.445 75 E N 0.748 120.921 120.200 -0.045 0.000 2.072 75 E HA -0.151 4.197 4.350 -0.004 0.000 0.191 75 E C 2.007 178.573 176.600 -0.056 0.000 0.985 75 E CA 0.976 57.368 56.400 -0.012 0.000 0.801 75 E CB -0.062 29.648 29.700 0.015 0.000 0.750 75 E HN 0.248 nan 8.360 nan 0.000 0.452 76 L N 0.622 121.742 121.223 -0.170 0.000 2.046 76 L HA -0.183 4.155 4.340 -0.004 0.000 0.208 76 L C 2.548 179.382 176.870 -0.060 0.000 1.077 76 L CA 0.494 55.121 54.840 -0.354 0.000 0.747 76 L CB -0.460 41.331 42.059 -0.447 0.000 0.896 76 L HN 0.168 nan 8.230 nan 0.000 0.432 77 L N -0.016 121.198 121.223 -0.015 0.000 2.012 77 L HA -0.199 4.139 4.340 -0.004 0.000 0.210 77 L C 2.724 179.664 176.870 0.115 0.000 1.073 77 L CA 1.768 56.632 54.840 0.040 0.000 0.748 77 L CB -0.524 41.533 42.059 -0.003 0.000 0.891 77 L HN 0.088 nan 8.230 nan 0.000 0.431 78 R N -0.755 119.804 120.500 0.098 0.000 2.092 78 R HA -0.177 4.161 4.340 -0.004 0.000 0.231 78 R C 2.203 178.623 176.300 0.200 0.000 1.119 78 R CA 1.359 57.559 56.100 0.167 0.000 0.970 78 R CB -0.206 30.163 30.300 0.114 0.000 0.864 78 R HN 0.466 nan 8.270 nan 0.000 0.440 79 E N 0.861 121.151 120.200 0.149 0.000 2.076 79 E HA -0.067 4.280 4.350 -0.004 0.000 0.190 79 E C 1.784 178.487 176.600 0.172 0.000 0.979 79 E CA 1.363 57.858 56.400 0.158 0.000 0.807 79 E CB -0.121 29.632 29.700 0.089 0.000 0.761 79 E HN 0.249 nan 8.360 nan 0.000 0.454 80 A N 1.364 124.319 122.820 0.225 0.000 1.892 80 A HA -0.218 4.100 4.320 -0.004 0.000 0.218 80 A C 2.302 180.002 177.584 0.192 0.000 1.188 80 A CA 1.614 53.745 52.037 0.158 0.000 0.631 80 A CB -1.580 17.520 19.000 0.168 0.000 0.822 80 A HN 0.715 nan 8.150 nan 0.000 0.447 81 W N 0.555 121.872 121.300 0.027 0.000 2.342 81 W HA -0.207 4.451 4.660 -0.004 0.000 0.297 81 W C 2.451 178.992 176.519 0.038 0.000 1.213 81 W CA 1.688 59.049 57.345 0.027 0.000 1.251 81 W CB -0.164 29.311 29.460 0.027 0.000 1.136 81 W HN 0.424 nan 8.180 nan 0.000 0.526 82 R N 0.693 121.200 120.500 0.013 0.000 2.083 82 R HA -0.188 4.150 4.340 -0.004 0.000 0.237 82 R C 2.398 178.619 176.300 -0.131 0.000 1.137 82 R CA 1.801 57.840 56.100 -0.101 0.000 0.951 82 R CB -0.427 29.885 30.300 0.019 0.000 0.851 82 R HN 0.149 nan 8.270 nan 0.000 0.434 83 R N -0.073 120.392 120.500 -0.059 0.000 2.115 83 R HA -0.055 4.282 4.340 -0.004 0.000 0.230 83 R C 2.327 178.581 176.300 -0.078 0.000 1.111 83 R CA 1.332 57.395 56.100 -0.062 0.000 0.976 83 R CB -0.251 30.017 30.300 -0.052 0.000 0.870 83 R HN 0.311 nan 8.270 nan 0.000 0.445 84 I N 0.939 121.454 120.570 -0.091 0.000 2.252 84 I HA -0.253 3.915 4.170 -0.004 0.000 0.245 84 I C 2.385 178.410 176.117 -0.152 0.000 1.102 84 I CA 1.325 62.596 61.300 -0.048 0.000 1.385 84 I CB -0.169 37.834 38.000 0.005 0.000 1.064 84 I HN 0.178 nan 8.210 nan 0.000 0.414 85 Q N 0.388 119.924 119.800 -0.439 0.000 2.230 85 Q HA -0.094 4.244 4.340 -0.004 0.000 0.202 85 Q C 2.360 178.213 176.000 -0.245 0.000 0.963 85 Q CA 1.300 56.839 55.803 -0.441 0.000 0.866 85 Q CB -0.138 28.226 28.738 -0.623 0.000 0.931 85 Q HN 0.560 nan 8.270 nan 0.000 0.452 86 A N 1.262 123.970 122.820 -0.187 0.000 2.121 86 A HA -0.129 4.188 4.320 -0.004 0.000 0.218 86 A C 1.667 179.171 177.584 -0.133 0.000 1.154 86 A CA 0.930 52.888 52.037 -0.131 0.000 0.679 86 A CB -0.076 18.869 19.000 -0.092 0.000 0.795 86 A HN 0.141 nan 8.150 nan 0.000 0.458 87 K N -1.350 118.962 120.400 -0.147 0.000 2.444 87 K HA 0.207 4.525 4.320 -0.004 0.000 0.193 87 K C 1.005 177.360 176.600 -0.407 0.000 1.024 87 K CA 0.478 56.633 56.287 -0.220 0.000 1.077 87 K CB 0.030 32.442 32.500 -0.146 0.000 0.833 87 K HN 0.615 nan 8.250 nan 0.000 0.517 88 G N 0.816 109.415 108.800 -0.335 0.000 2.159 88 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.227 88 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.227 88 G C -0.395 174.304 174.900 -0.335 0.000 0.986 88 G CA -0.382 44.524 45.100 -0.322 0.000 0.651 88 G HN 0.169 nan 8.290 nan 0.000 0.523 89 Y N 1.756 121.988 120.300 -0.112 0.000 2.309 89 Y HA 0.567 5.116 4.550 -0.003 0.000 0.327 89 Y C 1.302 177.139 175.900 -0.105 0.000 1.172 89 Y CA 0.173 58.225 58.100 -0.080 0.000 1.280 89 Y CB 1.245 39.670 38.460 -0.060 0.000 1.234 89 Y HN 0.335 nan 8.280 nan 0.000 0.512 90 T N -0.178 114.494 114.554 0.198 0.000 2.910 90 T HA 0.594 4.942 4.350 -0.004 0.000 0.287 90 T C -1.007 173.911 174.700 0.364 0.000 1.050 90 T CA -1.051 61.187 62.100 0.229 0.000 1.011 90 T CB 1.339 70.292 68.868 0.142 0.000 1.195 90 T HN 0.402 nan 8.240 nan 0.000 0.540 91 L N 1.522 122.987 121.223 0.404 0.000 2.319 91 L HA 0.605 4.943 4.340 -0.004 0.000 0.280 91 L C 1.093 178.023 176.870 0.099 0.000 1.099 91 L CA 0.488 55.471 54.840 0.238 0.000 0.828 91 L CB 0.608 42.712 42.059 0.075 0.000 1.150 91 L HN 0.991 nan 8.230 nan 0.000 0.442 92 G N 4.249 113.088 108.800 0.064 0.000 2.655 92 G HA2 0.050 4.008 3.960 -0.004 0.000 0.217 92 G HA3 0.050 4.008 3.960 -0.004 0.000 0.217 92 G C 0.110 175.007 174.900 -0.004 0.000 1.279 92 G CA 0.565 45.681 45.100 0.027 0.000 0.870 92 G HN 0.755 nan 8.290 nan 0.000 0.560 93 N N -1.602 117.089 118.700 -0.014 0.000 2.927 93 N HA 0.404 5.142 4.740 -0.004 0.000 0.248 93 N C -1.376 174.108 175.510 -0.043 0.000 1.443 93 N CA -0.046 52.985 53.050 -0.032 0.000 0.870 93 N CB 2.100 40.577 38.487 -0.017 0.000 1.444 93 N HN 0.821 nan 8.380 nan 0.000 0.519 94 V N -2.723 117.161 119.914 -0.051 0.000 3.007 94 V HA 0.789 4.907 4.120 -0.004 0.000 0.311 94 V C -1.591 174.483 176.094 -0.033 0.000 1.120 94 V CA -0.625 61.645 62.300 -0.051 0.000 0.980 94 V CB 1.828 33.600 31.823 -0.085 0.000 1.033 94 V HN 0.902 nan 8.190 nan 0.000 0.429 95 D N 1.193 121.579 120.400 -0.024 0.000 2.964 95 D HA 0.694 5.332 4.640 -0.004 0.000 0.234 95 D C -1.464 174.831 176.300 -0.010 0.000 1.223 95 D CA -0.135 53.858 54.000 -0.012 0.000 0.889 95 D CB 2.316 43.116 40.800 0.000 0.000 1.609 95 D HN 0.669 nan 8.370 nan 0.000 0.523 96 V N 2.549 122.458 119.914 -0.008 0.000 2.604 96 V HA 0.643 4.761 4.120 -0.004 0.000 0.305 96 V C -0.152 175.944 176.094 0.004 0.000 1.043 96 V CA -0.606 61.690 62.300 -0.007 0.000 0.888 96 V CB 2.172 33.986 31.823 -0.014 0.000 0.995 96 V HN 0.678 nan 8.190 nan 0.000 0.429 97 T N 5.749 120.311 114.554 0.013 0.000 2.934 97 T HA 0.494 4.842 4.350 -0.004 0.000 0.328 97 T C -0.333 174.378 174.700 0.019 0.000 1.068 97 T CA -0.251 61.862 62.100 0.022 0.000 1.018 97 T CB 0.370 69.263 68.868 0.040 0.000 1.009 97 T HN 0.319 nan 8.240 nan 0.000 0.471 98 I N 4.213 124.788 120.570 0.008 0.000 2.441 98 I HA 0.340 4.508 4.170 -0.004 0.000 0.287 98 I C 0.222 176.340 176.117 0.001 0.000 1.049 98 I CA -0.443 60.856 61.300 -0.002 0.000 1.381 98 I CB 0.713 38.710 38.000 -0.004 0.000 1.409 98 I HN 0.590 nan 8.210 nan 0.000 0.523 99 I N 5.965 126.531 120.570 -0.006 0.000 2.359 99 I HA 0.565 4.733 4.170 -0.004 0.000 0.284 99 I C -0.024 176.076 176.117 -0.029 0.000 1.018 99 I CA -0.223 61.069 61.300 -0.012 0.000 1.173 99 I CB 1.371 39.372 38.000 0.001 0.000 1.326 99 I HN 0.673 nan 8.210 nan 0.000 0.462 100 A N 4.414 127.225 122.820 -0.016 0.000 2.488 100 A HA 0.452 4.770 4.320 -0.004 0.000 0.295 100 A C 0.035 177.630 177.584 0.018 0.000 1.045 100 A CA -0.486 51.555 52.037 0.006 0.000 0.703 100 A CB 1.944 20.945 19.000 0.002 0.000 1.271 100 A HN 0.561 nan 8.150 nan 0.000 0.400 101 Q N 1.108 120.937 119.800 0.049 0.000 2.123 101 Q HA 0.377 4.715 4.340 -0.004 0.000 0.199 101 Q C 0.507 176.535 176.000 0.046 0.000 0.966 101 Q CA 2.213 58.046 55.803 0.050 0.000 0.845 101 Q CB 0.114 28.898 28.738 0.077 0.000 0.907 101 Q HN 1.621 nan 8.270 nan 0.000 0.439 102 A N -0.591 122.253 122.820 0.040 0.000 2.608 102 A HA 0.610 4.928 4.320 -0.004 0.000 0.292 102 A C -2.789 174.637 177.584 -0.264 0.000 1.066 102 A CA -1.227 50.791 52.037 -0.032 0.000 0.676 102 A CB 0.802 19.849 19.000 0.080 0.000 1.277 102 A HN 0.079 nan 8.150 nan 0.000 0.413 103 P HA 0.304 nan 4.420 nan 0.000 0.277 103 P C -0.688 176.587 177.300 -0.041 0.000 1.271 103 P CA -0.354 62.633 63.100 -0.188 0.000 0.795 103 P CB 0.489 32.069 31.700 -0.200 0.000 1.101 104 K N 0.815 121.233 120.400 0.030 0.000 2.436 104 K HA 0.065 4.382 4.320 -0.004 0.000 0.282 104 K C 1.319 177.979 176.600 0.100 0.000 1.044 104 K CA 0.346 56.662 56.287 0.047 0.000 1.028 104 K CB -0.134 32.391 32.500 0.041 0.000 0.919 104 K HN 0.248 nan 8.250 nan 0.000 0.474 105 M N 3.916 123.561 119.600 0.075 0.000 2.394 105 M HA -0.037 4.441 4.480 -0.004 0.000 0.266 105 M C 1.475 177.826 176.300 0.086 0.000 1.098 105 M CA 0.655 56.025 55.300 0.118 0.000 1.149 105 M CB -0.896 31.737 32.600 0.055 0.000 1.369 105 M HN 0.683 nan 8.290 nan 0.000 0.450 106 L N 2.088 123.320 121.223 0.016 0.000 2.042 106 L HA -0.093 4.245 4.340 -0.004 0.000 0.210 106 L C -0.818 176.005 176.870 -0.078 0.000 1.076 106 L CA 2.288 57.115 54.840 -0.022 0.000 0.749 106 L CB -1.913 40.131 42.059 -0.025 0.000 0.893 106 L HN 0.094 nan 8.230 nan 0.000 0.432 107 P HA -0.126 nan 4.420 nan 0.000 0.220 107 P C 0.719 177.795 177.300 -0.373 0.000 1.148 107 P CA 1.698 64.617 63.100 -0.301 0.000 0.803 107 P CB -0.172 31.264 31.700 -0.440 0.000 0.782 108 H N -2.267 116.789 119.070 -0.022 0.000 2.553 108 H HA 0.222 4.776 4.556 -0.004 0.000 0.265 108 H C 1.872 177.176 175.328 -0.040 0.000 0.964 108 H CA -0.074 55.957 56.048 -0.028 0.000 1.156 108 H CB -0.464 29.292 29.762 -0.011 0.000 1.411 108 H HN 0.060 nan 8.280 nan 0.000 0.558 109 I N 1.256 121.851 120.570 0.041 0.000 2.179 109 I HA -0.160 4.008 4.170 -0.004 0.000 0.242 109 I C -0.637 175.465 176.117 -0.025 0.000 1.088 109 I CA 0.891 62.198 61.300 0.012 0.000 1.357 109 I CB -0.871 37.129 38.000 0.001 0.000 1.051 109 I HN 0.212 nan 8.210 nan 0.000 0.409 110 P HA -0.249 nan 4.420 nan 0.000 0.216 110 P C 1.527 178.755 177.300 -0.119 0.000 1.157 110 P CA 1.530 64.587 63.100 -0.072 0.000 0.880 110 P CB 0.008 31.664 31.700 -0.075 0.000 0.791 111 Q N -0.918 118.794 119.800 -0.148 0.000 2.083 111 Q HA -0.080 4.258 4.340 -0.004 0.000 0.198 111 Q C 2.105 177.888 176.000 -0.363 0.000 0.969 111 Q CA 1.629 57.240 55.803 -0.319 0.000 0.838 111 Q CB -0.909 27.658 28.738 -0.284 0.000 0.900 111 Q HN 0.147 nan 8.270 nan 0.000 0.436 112 M N -0.455 119.077 119.600 -0.113 0.000 2.106 112 M HA -0.232 4.245 4.480 -0.004 0.000 0.259 112 M C 2.169 178.464 176.300 -0.008 0.000 1.068 112 M CA 1.896 57.200 55.300 0.007 0.000 1.100 112 M CB -0.258 32.365 32.600 0.039 0.000 1.351 112 M HN 0.145 nan 8.290 nan 0.000 0.404 113 R N -0.386 120.085 120.500 -0.048 0.000 2.075 113 R HA -0.083 4.255 4.340 -0.004 0.000 0.232 113 R C 2.183 178.459 176.300 -0.040 0.000 1.126 113 R CA 1.258 57.338 56.100 -0.035 0.000 0.963 113 R CB -0.632 29.645 30.300 -0.039 0.000 0.858 113 R HN 0.232 nan 8.270 nan 0.000 0.435 114 V N 0.702 120.550 119.914 -0.111 0.000 2.287 114 V HA -0.256 3.862 4.120 -0.004 0.000 0.248 114 V C 2.017 178.127 176.094 0.027 0.000 1.053 114 V CA 1.754 63.991 62.300 -0.105 0.000 1.027 114 V CB -0.518 31.166 31.823 -0.233 0.000 0.646 114 V HN 0.147 nan 8.190 nan 0.000 0.447 115 F N -0.394 119.551 119.950 -0.008 0.000 2.186 115 F HA -0.021 4.504 4.527 -0.004 0.000 0.299 115 F C 2.182 177.965 175.800 -0.029 0.000 1.090 115 F CA 0.738 58.730 58.000 -0.012 0.000 1.307 115 F CB -0.871 38.123 39.000 -0.009 0.000 1.019 115 F HN 0.089 nan 8.300 nan 0.000 0.489 116 I N -0.281 120.378 120.570 0.149 0.000 2.226 116 I HA -0.286 3.882 4.170 -0.004 0.000 0.245 116 I C 2.593 178.698 176.117 -0.021 0.000 1.100 116 I CA 1.219 62.535 61.300 0.027 0.000 1.374 116 I CB -0.715 37.280 38.000 -0.008 0.000 1.057 116 I HN 0.056 nan 8.210 nan 0.000 0.413 117 A N 0.438 123.260 122.820 0.004 0.000 1.902 117 A HA -0.231 4.087 4.320 -0.004 0.000 0.217 117 A C 2.188 179.784 177.584 0.020 0.000 1.181 117 A CA 1.763 53.798 52.037 -0.003 0.000 0.623 117 A CB -0.555 18.458 19.000 0.023 0.000 0.818 117 A HN 0.439 nan 8.150 nan 0.000 0.443 118 E N -0.226 120.011 120.200 0.061 0.000 2.072 118 E HA -0.159 4.188 4.350 -0.004 0.000 0.191 118 E C 1.369 178.004 176.600 0.057 0.000 0.985 118 E CA 1.102 57.549 56.400 0.079 0.000 0.801 118 E CB -0.147 29.627 29.700 0.123 0.000 0.750 118 E HN 0.502 nan 8.360 nan 0.000 0.452 119 D N 0.234 120.652 120.400 0.030 0.000 2.219 119 D HA -0.095 4.543 4.640 -0.004 0.000 0.205 119 D C 1.498 177.762 176.300 -0.059 0.000 0.970 119 D CA 0.906 54.909 54.000 0.004 0.000 0.851 119 D CB 0.147 40.934 40.800 -0.023 0.000 0.943 119 D HN 0.181 nan 8.370 nan 0.000 0.488 120 L N -0.965 120.150 121.223 -0.181 0.000 2.693 120 L HA 0.261 4.599 4.340 -0.004 0.000 0.235 120 L C 1.124 177.951 176.870 -0.072 0.000 1.127 120 L CA 0.038 54.591 54.840 -0.479 0.000 0.914 120 L CB 0.270 41.915 42.059 -0.690 0.000 1.193 120 L HN 0.014 nan 8.230 nan 0.000 0.502 121 G N 1.442 110.274 108.800 0.053 0.000 2.305 121 G HA2 -0.307 3.651 3.960 -0.004 0.000 0.287 121 G HA3 -0.307 3.651 3.960 -0.004 0.000 0.287 121 G C 0.233 175.190 174.900 0.095 0.000 1.036 121 G CA 0.420 45.593 45.100 0.121 0.000 0.887 121 G HN 0.510 nan 8.290 nan 0.000 0.505 122 C N -2.461 116.864 119.300 0.043 0.000 2.710 122 C HA 0.890 5.348 4.460 -0.004 0.000 0.367 122 C C 0.675 175.747 174.990 0.135 0.000 1.315 122 C CA -1.763 57.265 59.018 0.016 0.000 1.764 122 C CB 0.844 28.546 27.740 -0.063 0.000 2.182 122 C HN 0.487 nan 8.230 nan 0.000 0.491 123 H N 0.676 119.749 119.070 0.005 0.000 2.615 123 H HA 0.166 4.720 4.556 -0.004 0.000 0.363 123 H C 1.251 176.572 175.328 -0.012 0.000 1.148 123 H CA -0.697 55.352 56.048 0.001 0.000 1.401 123 H CB 0.726 30.491 29.762 0.005 0.000 1.461 123 H HN 0.537 nan 8.280 nan 0.000 0.588 124 M N 1.173 120.842 119.600 0.115 0.000 2.106 124 M HA -0.200 4.278 4.480 -0.004 0.000 0.259 124 M C 1.406 177.730 176.300 0.041 0.000 1.068 124 M CA 1.526 56.853 55.300 0.044 0.000 1.100 124 M CB -0.647 31.960 32.600 0.012 0.000 1.351 124 M HN 0.693 nan 8.290 nan 0.000 0.404 125 D N 0.408 120.849 120.400 0.069 0.000 2.351 125 D HA -0.141 4.496 4.640 -0.004 0.000 0.216 125 D C 0.769 177.089 176.300 0.034 0.000 0.968 125 D CA 0.867 54.897 54.000 0.050 0.000 0.899 125 D CB 0.063 40.906 40.800 0.071 0.000 0.907 125 D HN 0.235 nan 8.370 nan 0.000 0.514 126 D N -0.635 119.781 120.400 0.027 0.000 2.349 126 D HA 0.081 4.719 4.640 -0.004 0.000 0.214 126 D C -0.442 175.843 176.300 -0.025 0.000 1.063 126 D CA 0.131 54.126 54.000 -0.008 0.000 0.847 126 D CB 0.935 41.716 40.800 -0.033 0.000 0.933 126 D HN 0.035 nan 8.370 nan 0.000 0.513 127 V N 1.076 120.980 119.914 -0.018 0.000 2.531 127 V HA 0.358 4.476 4.120 -0.004 0.000 0.301 127 V C -0.442 175.641 176.094 -0.019 0.000 1.034 127 V CA -0.985 61.297 62.300 -0.030 0.000 0.865 127 V CB 2.117 33.919 31.823 -0.035 0.000 0.995 127 V HN -0.114 nan 8.190 nan 0.000 0.424 128 N N 2.737 121.426 118.700 -0.019 0.000 2.238 128 N HA 0.804 5.541 4.740 -0.004 0.000 0.302 128 N C -1.526 173.977 175.510 -0.012 0.000 1.072 128 N CA -0.348 52.695 53.050 -0.013 0.000 0.792 128 N CB 2.236 40.718 38.487 -0.008 0.000 1.425 128 N HN 0.419 nan 8.380 nan 0.000 0.478 129 V N 2.405 122.314 119.914 -0.009 0.000 2.760 129 V HA 0.577 4.694 4.120 -0.004 0.000 0.309 129 V C -0.580 175.513 176.094 -0.001 0.000 1.077 129 V CA -0.748 61.550 62.300 -0.004 0.000 0.910 129 V CB 1.799 33.621 31.823 -0.002 0.000 1.008 129 V HN 0.833 nan 8.190 nan 0.000 0.424 130 K N 3.003 123.405 120.400 0.003 0.000 2.469 130 K HA 1.003 5.321 4.320 -0.004 0.000 0.268 130 K C -1.175 175.429 176.600 0.007 0.000 1.027 130 K CA -0.862 55.427 56.287 0.004 0.000 0.893 130 K CB 2.753 35.256 32.500 0.005 0.000 1.460 130 K HN 0.898 nan 8.250 nan 0.000 0.449 131 A N 0.278 123.102 122.820 0.007 0.000 2.539 131 A HA 0.698 5.016 4.320 -0.004 0.000 0.296 131 A C -1.324 176.263 177.584 0.006 0.000 1.073 131 A CA -0.600 51.441 52.037 0.007 0.000 0.700 131 A CB 2.156 21.161 19.000 0.008 0.000 1.296 131 A HN 0.700 nan 8.150 nan 0.000 0.405 132 T N -0.035 114.522 114.554 0.004 0.000 2.900 132 T HA 0.701 5.049 4.350 -0.004 0.000 0.303 132 T C 0.147 174.846 174.700 -0.002 0.000 1.142 132 T CA 0.363 62.464 62.100 0.002 0.000 1.007 132 T CB 1.385 70.255 68.868 0.003 0.000 1.156 132 T HN 1.593 nan 8.240 nan 0.000 0.490 133 T N -0.307 114.246 114.554 -0.002 0.000 2.849 133 T HA 0.479 4.827 4.350 -0.004 0.000 0.276 133 T C 1.002 175.693 174.700 -0.016 0.000 0.971 133 T CA 0.161 62.258 62.100 -0.005 0.000 0.949 133 T CB 0.808 69.678 68.868 0.003 0.000 1.093 133 T HN 0.742 nan 8.240 nan 0.000 0.545 134 T N -2.765 111.774 114.554 -0.025 0.000 3.248 134 T HA 0.353 4.701 4.350 -0.004 0.000 0.271 134 T C 0.272 174.960 174.700 -0.020 0.000 1.005 134 T CA -0.168 61.911 62.100 -0.034 0.000 0.902 134 T CB -0.764 68.062 68.868 -0.070 0.000 1.102 134 T HN 0.921 nan 8.240 nan 0.000 0.548 135 E N 2.012 122.207 120.200 -0.008 0.000 2.320 135 E HA -0.240 4.107 4.350 -0.004 0.000 0.234 135 E C 0.028 176.630 176.600 0.003 0.000 1.183 135 E CA 0.649 57.048 56.400 -0.001 0.000 0.713 135 E CB -1.664 28.035 29.700 -0.003 0.000 1.226 135 E HN 0.673 nan 8.360 nan 0.000 0.382 136 K N -1.841 118.563 120.400 0.007 0.000 3.274 136 K HA -0.234 4.084 4.320 -0.004 0.000 0.300 136 K C -0.108 176.498 176.600 0.011 0.000 1.230 136 K CA 1.332 57.628 56.287 0.015 0.000 0.884 136 K CB -1.373 31.139 32.500 0.020 0.000 1.242 136 K HN 0.400 nan 8.250 nan 0.000 0.467 137 L N 0.349 121.569 121.223 -0.005 0.000 2.334 137 L HA 0.596 4.934 4.340 -0.004 0.000 0.272 137 L C 1.206 178.055 176.870 -0.035 0.000 1.020 137 L CA 0.162 54.996 54.840 -0.010 0.000 0.812 137 L CB 1.613 43.665 42.059 -0.012 0.000 1.264 137 L HN 0.347 nan 8.230 nan 0.000 0.439 138 G N 1.218 110.010 108.800 -0.014 0.000 2.796 138 G HA2 -0.336 3.622 3.960 -0.004 0.000 0.226 138 G HA3 -0.336 3.622 3.960 -0.004 0.000 0.226 138 G C 0.107 175.009 174.900 0.004 0.000 1.381 138 G CA 0.391 45.476 45.100 -0.026 0.000 0.867 138 G HN 0.856 nan 8.290 nan 0.000 0.552 139 F N -0.481 119.499 119.950 0.050 0.000 2.171 139 F HA 0.010 4.535 4.527 -0.003 0.000 0.300 139 F C 2.731 178.572 175.800 0.070 0.000 1.090 139 F CA 2.356 60.389 58.000 0.055 0.000 1.293 139 F CB -1.266 37.760 39.000 0.042 0.000 1.013 139 F HN 0.795 nan 8.300 nan 0.000 0.486 140 T N -1.776 112.522 114.554 -0.427 0.000 2.737 140 T HA 0.022 4.369 4.350 -0.004 0.000 0.265 140 T C 2.268 176.959 174.700 -0.015 0.000 1.038 140 T CA 0.972 62.961 62.100 -0.185 0.000 1.144 140 T CB -1.533 67.144 68.868 -0.319 0.000 0.866 140 T HN 0.400 nan 8.240 nan 0.000 0.434 141 G N 1.202 109.971 108.800 -0.051 0.000 2.448 141 G HA2 -0.149 3.808 3.960 -0.004 0.000 0.219 141 G HA3 -0.149 3.808 3.960 -0.004 0.000 0.219 141 G C 1.800 176.733 174.900 0.056 0.000 1.127 141 G CA 0.144 45.248 45.100 0.006 0.000 0.766 141 G HN 0.518 nan 8.290 nan 0.000 0.552 142 R N -0.395 120.156 120.500 0.085 0.000 2.300 142 R HA 0.227 4.565 4.340 -0.004 0.000 0.199 142 R C 1.621 178.014 176.300 0.154 0.000 0.920 142 R CA 0.446 56.611 56.100 0.108 0.000 1.046 142 R CB 0.256 30.624 30.300 0.113 0.000 0.984 142 R HN 0.342 nan 8.270 nan 0.000 0.493 143 G N 1.689 110.619 108.800 0.216 0.000 2.149 143 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.235 143 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.235 143 G C 0.390 175.575 174.900 0.475 0.000 1.018 143 G CA 0.303 45.604 45.100 0.335 0.000 0.728 143 G HN 0.449 nan 8.290 nan 0.000 0.508 144 E N -0.490 119.953 120.200 0.405 0.000 2.371 144 E HA 0.386 4.734 4.350 -0.004 0.000 0.194 144 E C 1.490 178.283 176.600 0.322 0.000 1.012 144 E CA 0.583 57.209 56.400 0.378 0.000 0.860 144 E CB 0.435 30.299 29.700 0.274 0.000 0.811 144 E HN 1.006 nan 8.360 nan 0.000 0.502 145 G N 0.310 109.228 108.800 0.196 0.000 2.340 145 G HA2 0.375 4.333 3.960 -0.004 0.000 0.299 145 G HA3 0.375 4.333 3.960 -0.004 0.000 0.299 145 G C -1.806 172.928 174.900 -0.275 0.000 1.291 145 G CA -0.866 43.996 45.100 -0.396 0.000 0.841 145 G HN -0.049 nan 8.290 nan 0.000 0.500 146 I N 0.585 120.976 120.570 -0.299 0.000 2.647 146 I HA 0.731 4.899 4.170 -0.004 0.000 0.295 146 I C 0.373 176.452 176.117 -0.062 0.000 1.078 146 I CA -0.783 60.425 61.300 -0.153 0.000 1.048 146 I CB 1.301 39.170 38.000 -0.218 0.000 1.239 146 I HN 0.957 nan 8.210 nan 0.000 0.421 147 A N 4.107 126.899 122.820 -0.047 0.000 2.346 147 A HA 0.864 5.182 4.320 -0.004 0.000 0.313 147 A C -1.116 176.391 177.584 -0.128 0.000 1.140 147 A CA -0.534 51.433 52.037 -0.117 0.000 0.826 147 A CB 1.998 21.012 19.000 0.025 0.000 1.332 147 A HN 0.818 nan 8.150 nan 0.000 0.457 148 C N 0.068 119.234 119.300 -0.223 0.000 3.006 148 C HA 0.615 5.073 4.460 -0.004 0.000 0.359 148 C C -1.282 173.678 174.990 -0.050 0.000 1.103 148 C CA -0.463 58.498 59.018 -0.094 0.000 1.286 148 C CB 0.610 28.298 27.740 -0.087 0.000 1.694 148 C HN 0.913 nan 8.230 nan 0.000 0.511 149 E N 2.628 122.871 120.200 0.071 0.000 2.221 149 E HA 0.780 5.128 4.350 -0.004 0.000 0.268 149 E C -0.559 176.033 176.600 -0.013 0.000 0.933 149 E CA -0.589 55.863 56.400 0.087 0.000 0.809 149 E CB 2.223 32.046 29.700 0.205 0.000 1.190 149 E HN 0.914 nan 8.360 nan 0.000 0.406 150 A N 1.038 123.794 122.820 -0.108 0.000 2.572 150 A HA 0.662 4.979 4.320 -0.004 0.000 0.295 150 A C -0.905 176.636 177.584 -0.071 0.000 1.072 150 A CA -0.716 51.278 52.037 -0.072 0.000 0.691 150 A CB 1.497 20.452 19.000 -0.075 0.000 1.291 150 A HN 0.384 nan 8.150 nan 0.000 0.404 151 V N -2.048 117.861 119.914 -0.009 0.000 3.040 151 V HA 1.039 5.156 4.120 -0.004 0.000 0.312 151 V C -0.138 175.954 176.094 -0.004 0.000 1.115 151 V CA -0.344 61.970 62.300 0.023 0.000 0.998 151 V CB 1.235 33.097 31.823 0.066 0.000 1.042 151 V HN 2.366 nan 8.190 nan 0.000 0.433 152 A N 2.682 125.501 122.820 -0.002 0.000 2.572 152 A HA 0.917 5.235 4.320 -0.004 0.000 0.295 152 A C -1.813 175.764 177.584 -0.011 0.000 1.072 152 A CA -0.609 51.416 52.037 -0.020 0.000 0.691 152 A CB 1.925 20.905 19.000 -0.034 0.000 1.291 152 A HN 1.277 nan 8.150 nan 0.000 0.404 153 L N 1.477 122.693 121.223 -0.011 0.000 2.381 153 L HA 0.712 5.050 4.340 -0.004 0.000 0.274 153 L C -0.983 175.893 176.870 0.011 0.000 0.988 153 L CA -0.181 54.657 54.840 -0.003 0.000 0.824 153 L CB 1.440 43.502 42.059 0.005 0.000 1.263 153 L HN 0.703 nan 8.230 nan 0.000 0.410 154 L N 4.766 125.990 121.223 0.002 0.000 2.322 154 L HA 0.637 4.974 4.340 -0.004 0.000 0.269 154 L C -0.714 176.205 176.870 0.082 0.000 1.012 154 L CA -0.807 54.060 54.840 0.046 0.000 0.815 154 L CB 2.109 44.118 42.059 -0.084 0.000 1.295 154 L HN 0.446 nan 8.230 nan 0.000 0.438 155 I N 0.867 121.531 120.570 0.156 0.000 2.474 155 I HA 0.496 4.664 4.170 -0.004 0.000 0.294 155 I C 0.333 176.596 176.117 0.242 0.000 1.005 155 I CA -0.410 60.983 61.300 0.156 0.000 1.113 155 I CB 1.694 39.758 38.000 0.106 0.000 1.289 155 I HN 0.672 nan 8.210 nan 0.000 0.436 156 K N 0.000 120.523 120.400 0.205 0.000 2.780 156 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 156 K CA 0.000 56.345 56.287 0.096 0.000 0.838 156 K CB 0.000 32.526 32.500 0.043 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543