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 3f90_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKVLIVFGSS TGNTESIAQK LEELIAAGGH EVTLLNAADA SAENLADGYD DATA SEQUENCE AVLFGCSAWG MEDLEMQDDF LSLFEEFDRI GLAGRKVAAF ASGDQEYEHF DATA SEQUENCE CGAVPAIEER AKELGATIIA EGLKMEGDAS NDPEAVASFA EDVLKQL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.694 174.600 0.157 0.000 1.055 2 S CA 0.000 58.332 58.200 0.220 0.000 1.107 2 S CB 0.000 63.229 63.200 0.049 0.000 0.593 3 K N 1.858 122.306 120.400 0.081 0.000 2.234 3 K HA 0.610 4.927 4.320 -0.005 0.000 0.277 3 K C -0.989 175.737 176.600 0.209 0.000 1.038 3 K CA -0.535 55.816 56.287 0.107 0.000 0.888 3 K CB 1.313 33.798 32.500 -0.024 0.000 1.091 3 K HN 0.387 nan 8.250 nan 0.000 0.467 4 V N 4.419 124.462 119.914 0.216 0.000 2.495 4 V HA 0.316 4.433 4.120 -0.005 0.000 0.298 4 V C -0.627 175.513 176.094 0.077 0.000 1.031 4 V CA -1.118 61.256 62.300 0.124 0.000 0.871 4 V CB 1.536 33.360 31.823 0.001 0.000 0.988 4 V HN 0.555 nan 8.190 nan 0.000 0.432 5 L N 6.492 127.553 121.223 -0.270 0.000 2.282 5 L HA 0.646 4.983 4.340 -0.005 0.000 0.288 5 L C -0.541 176.182 176.870 -0.246 0.000 1.033 5 L CA 0.190 54.713 54.840 -0.529 0.000 0.807 5 L CB 0.985 42.317 42.059 -1.211 0.000 1.209 5 L HN 0.577 nan 8.230 nan 0.000 0.423 6 I N 6.653 127.185 120.570 -0.063 0.000 2.371 6 I HA 0.331 4.498 4.170 -0.005 0.000 0.282 6 I C -0.641 175.602 176.117 0.210 0.000 1.031 6 I CA -0.815 60.556 61.300 0.119 0.000 1.180 6 I CB 1.232 39.356 38.000 0.206 0.000 1.336 6 I HN 0.308 nan 8.210 nan 0.000 0.467 7 V N 5.927 125.905 119.914 0.107 0.000 2.439 7 V HA 0.579 4.696 4.120 -0.005 0.000 0.282 7 V C -0.303 175.987 176.094 0.327 0.000 1.039 7 V CA -0.670 61.691 62.300 0.101 0.000 0.913 7 V CB 0.810 32.639 31.823 0.010 0.000 0.983 7 V HN 0.576 nan 8.190 nan 0.000 0.460 8 F N 0.959 121.038 119.950 0.215 0.000 2.613 8 F HA 0.957 5.483 4.527 -0.002 0.000 0.310 8 F C 0.093 176.023 175.800 0.216 0.000 1.085 8 F CA -1.084 57.029 58.000 0.189 0.000 0.945 8 F CB 1.898 41.003 39.000 0.175 0.000 1.298 8 F HN 0.688 nan 8.300 nan 0.000 0.455 9 G N 0.671 109.682 108.800 0.351 0.000 2.557 9 G HA2 0.517 4.474 3.960 -0.005 0.000 0.310 9 G HA3 0.517 4.474 3.960 -0.005 0.000 0.310 9 G C -1.758 173.305 174.900 0.272 0.000 1.328 9 G CA -0.841 44.418 45.100 0.266 0.000 0.945 9 G HN 0.786 nan 8.290 nan 0.000 0.494 10 S N 1.085 116.960 115.700 0.292 0.000 2.614 10 S HA 0.557 5.024 4.470 -0.005 0.000 0.288 10 S C 0.659 175.366 174.600 0.178 0.000 1.137 10 S CA -0.577 57.780 58.200 0.262 0.000 0.992 10 S CB 1.821 65.192 63.200 0.286 0.000 1.026 10 S HN 0.394 nan 8.310 nan 0.000 0.486 11 S N 1.708 117.516 115.700 0.180 0.000 2.502 11 S HA 0.071 4.538 4.470 -0.005 0.000 0.215 11 S C 1.454 176.125 174.600 0.119 0.000 1.009 11 S CA 0.651 58.872 58.200 0.036 0.000 0.908 11 S CB 0.473 63.477 63.200 -0.328 0.000 0.801 11 S HN 0.902 nan 8.310 nan 0.000 0.505 12 T N -2.541 112.153 114.554 0.233 0.000 3.111 12 T HA 0.501 4.848 4.350 -0.005 0.000 0.284 12 T C 1.195 175.976 174.700 0.134 0.000 0.983 12 T CA 0.725 62.933 62.100 0.180 0.000 0.900 12 T CB 0.673 69.674 68.868 0.221 0.000 1.132 12 T HN 0.417 nan 8.240 nan 0.000 0.531 13 G N 1.701 110.583 108.800 0.135 0.000 2.194 13 G HA2 -0.316 3.641 3.960 -0.005 0.000 0.236 13 G HA3 -0.316 3.641 3.960 -0.005 0.000 0.236 13 G C 0.765 175.701 174.900 0.060 0.000 0.987 13 G CA 0.306 45.462 45.100 0.093 0.000 0.635 13 G HN 0.518 nan 8.290 nan 0.000 0.520 14 N N 0.596 119.339 118.700 0.073 0.000 2.080 14 N HA 0.010 4.747 4.740 -0.005 0.000 0.189 14 N C 2.289 177.820 175.510 0.036 0.000 1.036 14 N CA 2.136 55.212 53.050 0.043 0.000 0.846 14 N CB -0.446 38.063 38.487 0.036 0.000 1.015 14 N HN 0.399 nan 8.380 nan 0.000 0.423 15 T N 0.342 114.934 114.554 0.062 0.000 2.788 15 T HA -0.159 4.188 4.350 -0.005 0.000 0.268 15 T C 1.653 176.374 174.700 0.036 0.000 1.044 15 T CA 1.118 63.273 62.100 0.091 0.000 1.139 15 T CB -0.265 68.645 68.868 0.070 0.000 0.867 15 T HN 0.377 nan 8.240 nan 0.000 0.454 16 E N 0.803 120.965 120.200 -0.064 0.000 2.110 16 E HA -0.161 4.186 4.350 -0.005 0.000 0.193 16 E C 2.360 178.766 176.600 -0.324 0.000 0.988 16 E CA 1.284 57.428 56.400 -0.426 0.000 0.804 16 E CB -0.174 29.434 29.700 -0.154 0.000 0.745 16 E HN 0.418 nan 8.360 nan 0.000 0.458 17 S N 0.070 115.695 115.700 -0.126 0.000 2.355 17 S HA -0.125 4.342 4.470 -0.005 0.000 0.222 17 S C 1.984 176.529 174.600 -0.092 0.000 1.031 17 S CA 1.247 59.395 58.200 -0.087 0.000 0.993 17 S CB -0.354 62.826 63.200 -0.033 0.000 0.859 17 S HN 0.390 nan 8.310 nan 0.000 0.453 18 I N 1.845 122.381 120.570 -0.057 0.000 2.286 18 I HA -0.144 4.023 4.170 -0.005 0.000 0.248 18 I C 2.847 178.845 176.117 -0.198 0.000 1.115 18 I CA 1.118 62.367 61.300 -0.085 0.000 1.392 18 I CB -0.645 37.356 38.000 0.001 0.000 1.065 18 I HN 0.399 nan 8.210 nan 0.000 0.418 19 A N 0.565 123.291 122.820 -0.157 0.000 1.898 19 A HA -0.216 4.101 4.320 -0.005 0.000 0.216 19 A C 2.286 179.763 177.584 -0.179 0.000 1.181 19 A CA 1.354 53.276 52.037 -0.192 0.000 0.620 19 A CB -0.515 18.347 19.000 -0.229 0.000 0.819 19 A HN 0.453 nan 8.150 nan 0.000 0.442 20 Q N -0.564 119.123 119.800 -0.188 0.000 2.002 20 Q HA -0.231 4.106 4.340 -0.005 0.000 0.204 20 Q C 2.210 178.164 176.000 -0.077 0.000 0.988 20 Q CA 1.793 57.532 55.803 -0.108 0.000 0.843 20 Q CB -0.255 28.428 28.738 -0.092 0.000 0.908 20 Q HN 0.453 nan 8.270 nan 0.000 0.420 21 K N 1.130 121.480 120.400 -0.084 0.000 2.020 21 K HA -0.162 4.155 4.320 -0.005 0.000 0.212 21 K C 1.851 178.410 176.600 -0.068 0.000 1.050 21 K CA 1.450 57.698 56.287 -0.065 0.000 0.929 21 K CB -0.580 31.882 32.500 -0.064 0.000 0.714 21 K HN 0.157 nan 8.250 nan 0.000 0.443 22 L N 0.342 121.498 121.223 -0.112 0.000 1.989 22 L HA -0.230 4.107 4.340 -0.005 0.000 0.211 22 L C 2.593 179.429 176.870 -0.057 0.000 1.071 22 L CA 2.030 56.808 54.840 -0.104 0.000 0.749 22 L CB -0.666 41.272 42.059 -0.202 0.000 0.890 22 L HN 0.435 nan 8.230 nan 0.000 0.431 23 E N 0.444 120.617 120.200 -0.046 0.000 2.086 23 E HA -0.330 4.017 4.350 -0.005 0.000 0.200 23 E C 2.087 178.689 176.600 0.003 0.000 1.012 23 E CA 1.933 58.330 56.400 -0.004 0.000 0.812 23 E CB -0.094 29.615 29.700 0.014 0.000 0.743 23 E HN 0.473 nan 8.360 nan 0.000 0.453 24 E N 0.280 120.475 120.200 -0.008 0.000 2.023 24 E HA -0.233 4.114 4.350 -0.005 0.000 0.196 24 E C 2.376 178.977 176.600 0.002 0.000 1.003 24 E CA 1.563 57.962 56.400 -0.002 0.000 0.809 24 E CB -0.205 29.489 29.700 -0.009 0.000 0.755 24 E HN 0.372 nan 8.360 nan 0.000 0.449 25 L N 0.624 121.844 121.223 -0.006 0.000 2.079 25 L HA -0.207 4.130 4.340 -0.005 0.000 0.210 25 L C 2.568 179.446 176.870 0.013 0.000 1.081 25 L CA 0.999 55.838 54.840 -0.002 0.000 0.752 25 L CB -0.306 41.746 42.059 -0.011 0.000 0.896 25 L HN 0.293 nan 8.230 nan 0.000 0.433 26 I N -0.643 119.937 120.570 0.017 0.000 2.500 26 I HA -0.141 4.026 4.170 -0.005 0.000 0.252 26 I C 2.661 178.845 176.117 0.111 0.000 1.142 26 I CA 0.756 62.089 61.300 0.055 0.000 1.451 26 I CB -0.347 37.662 38.000 0.015 0.000 1.093 26 I HN 0.154 nan 8.210 nan 0.000 0.430 27 A N 0.852 123.712 122.820 0.068 0.000 2.014 27 A HA 0.019 4.336 4.320 -0.005 0.000 0.218 27 A C 2.417 180.016 177.584 0.026 0.000 1.163 27 A CA 1.386 53.458 52.037 0.058 0.000 0.652 27 A CB -0.457 18.567 19.000 0.041 0.000 0.808 27 A HN 0.389 nan 8.150 nan 0.000 0.449 28 A N -0.671 122.162 122.820 0.021 0.000 2.168 28 A HA 0.286 4.603 4.320 -0.005 0.000 0.215 28 A C 1.992 179.575 177.584 -0.002 0.000 1.152 28 A CA 1.214 53.254 52.037 0.004 0.000 0.716 28 A CB -0.730 18.272 19.000 0.004 0.000 0.794 28 A HN 0.646 nan 8.150 nan 0.000 0.465 29 G N -1.739 107.075 108.800 0.022 0.000 2.985 29 G HA2 0.364 4.321 3.960 -0.005 0.000 0.209 29 G HA3 0.364 4.321 3.960 -0.005 0.000 0.209 29 G C 1.047 175.852 174.900 -0.158 0.000 1.165 29 G CA 0.471 45.579 45.100 0.013 0.000 0.776 29 G HN 1.550 nan 8.290 nan 0.000 0.541 30 G N -0.521 108.183 108.800 -0.159 0.000 2.134 30 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.209 30 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.209 30 G C 0.049 174.742 174.900 -0.345 0.000 0.993 30 G CA -0.104 44.848 45.100 -0.247 0.000 0.669 30 G HN 0.590 nan 8.290 nan 0.000 0.519 31 H N 0.154 119.224 119.070 0.000 0.000 2.567 31 H HA 0.548 5.102 4.556 -0.004 0.000 0.345 31 H C -0.243 175.094 175.328 0.016 0.000 1.169 31 H CA -0.418 55.635 56.048 0.007 0.000 1.227 31 H CB 1.405 31.171 29.762 0.007 0.000 1.607 31 H HN 0.275 nan 8.280 nan 0.000 0.534 32 E N 1.206 121.504 120.200 0.162 0.000 2.167 32 E HA 0.313 4.660 4.350 -0.005 0.000 0.284 32 E C -0.696 175.984 176.600 0.135 0.000 1.016 32 E CA -0.352 56.113 56.400 0.108 0.000 0.817 32 E CB 1.089 30.831 29.700 0.070 0.000 1.080 32 E HN 0.188 nan 8.360 nan 0.000 0.397 33 V N 2.727 122.713 119.914 0.120 0.000 2.715 33 V HA 0.518 4.635 4.120 -0.005 0.000 0.310 33 V C 0.025 176.203 176.094 0.140 0.000 1.054 33 V CA -0.833 61.543 62.300 0.127 0.000 0.928 33 V CB 2.280 34.155 31.823 0.087 0.000 1.007 33 V HN 0.603 nan 8.190 nan 0.000 0.437 34 T N 4.703 119.356 114.554 0.165 0.000 2.809 34 T HA 0.502 4.849 4.350 -0.005 0.000 0.284 34 T C -0.884 173.879 174.700 0.106 0.000 0.992 34 T CA -0.282 61.910 62.100 0.153 0.000 0.957 34 T CB 1.125 70.142 68.868 0.249 0.000 0.942 34 T HN 0.335 nan 8.240 nan 0.000 0.439 35 L N 4.735 126.040 121.223 0.136 0.000 2.276 35 L HA 0.588 4.925 4.340 -0.005 0.000 0.286 35 L C -0.747 176.242 176.870 0.200 0.000 1.061 35 L CA -0.523 54.449 54.840 0.219 0.000 0.807 35 L CB 0.751 42.955 42.059 0.241 0.000 1.177 35 L HN 0.559 nan 8.230 nan 0.000 0.429 36 L N 5.259 126.581 121.223 0.166 0.000 2.406 36 L HA 0.423 4.760 4.340 -0.005 0.000 0.272 36 L C -0.553 176.003 176.870 -0.522 0.000 0.980 36 L CA -0.506 54.290 54.840 -0.074 0.000 0.831 36 L CB 1.681 43.685 42.059 -0.091 0.000 1.253 36 L HN 0.617 nan 8.230 nan 0.000 0.406 37 N N 2.772 121.129 118.700 -0.572 0.000 2.497 37 N HA 0.129 4.866 4.740 -0.005 0.000 0.271 37 N C 0.727 175.971 175.510 -0.444 0.000 1.142 37 N CA 0.536 53.070 53.050 -0.859 0.000 0.965 37 N CB 2.098 40.360 38.487 -0.374 0.000 1.077 37 N HN 0.810 nan 8.380 nan 0.000 0.462 38 A N 3.857 126.444 122.820 -0.390 0.000 2.019 38 A HA -0.085 4.232 4.320 -0.005 0.000 0.219 38 A C 1.957 179.476 177.584 -0.109 0.000 1.164 38 A CA 1.714 53.658 52.037 -0.155 0.000 0.644 38 A CB -0.462 18.531 19.000 -0.012 0.000 0.805 38 A HN 0.767 nan 8.150 nan 0.000 0.449 39 A N -0.688 122.067 122.820 -0.109 0.000 2.121 39 A HA -0.050 4.267 4.320 -0.005 0.000 0.218 39 A C 1.230 178.776 177.584 -0.064 0.000 1.154 39 A CA 1.461 53.458 52.037 -0.067 0.000 0.679 39 A CB -0.152 18.819 19.000 -0.048 0.000 0.795 39 A HN 0.419 nan 8.150 nan 0.000 0.458 40 D N -0.618 119.731 120.400 -0.085 0.000 2.431 40 D HA 0.366 5.003 4.640 -0.005 0.000 0.213 40 D C 0.329 176.594 176.300 -0.059 0.000 1.130 40 D CA 0.455 54.418 54.000 -0.061 0.000 0.834 40 D CB 0.452 41.219 40.800 -0.056 0.000 0.985 40 D HN 0.371 nan 8.370 nan 0.000 0.504 41 A N 0.316 123.093 122.820 -0.071 0.000 2.306 41 A HA 0.582 4.899 4.320 -0.005 0.000 0.314 41 A C 0.125 177.684 177.584 -0.042 0.000 1.164 41 A CA -0.338 51.663 52.037 -0.060 0.000 0.822 41 A CB 0.971 19.926 19.000 -0.075 0.000 1.130 41 A HN -0.059 nan 8.150 nan 0.000 0.496 42 S N 1.344 117.026 115.700 -0.030 0.000 2.566 42 S HA 0.450 4.917 4.470 -0.005 0.000 0.324 42 S C 1.260 175.848 174.600 -0.020 0.000 1.081 42 S CA -0.028 58.158 58.200 -0.022 0.000 1.105 42 S CB 1.393 64.585 63.200 -0.014 0.000 0.981 42 S HN 1.125 nan 8.310 nan 0.000 0.464 43 A N 2.712 125.518 122.820 -0.023 0.000 1.903 43 A HA -0.145 4.172 4.320 -0.005 0.000 0.219 43 A C 1.165 178.739 177.584 -0.018 0.000 1.191 43 A CA 1.395 53.420 52.037 -0.021 0.000 0.638 43 A CB -0.606 18.382 19.000 -0.020 0.000 0.823 43 A HN 0.711 nan 8.150 nan 0.000 0.451 44 E N 1.035 121.226 120.200 -0.015 0.000 2.757 44 E HA -0.034 4.313 4.350 -0.005 0.000 0.238 44 E C 0.054 176.652 176.600 -0.004 0.000 1.057 44 E CA 0.724 57.117 56.400 -0.011 0.000 0.952 44 E CB -0.730 28.964 29.700 -0.010 0.000 0.934 44 E HN 0.391 nan 8.360 nan 0.000 0.518 45 N N 2.623 121.321 118.700 -0.004 0.000 2.741 45 N HA -0.251 4.486 4.740 -0.005 0.000 0.251 45 N C 0.636 176.161 175.510 0.025 0.000 1.112 45 N CA 0.887 53.942 53.050 0.008 0.000 0.750 45 N CB -1.371 37.122 38.487 0.010 0.000 1.119 45 N HN 0.493 nan 8.380 nan 0.000 0.561 46 L N 0.196 121.426 121.223 0.012 0.000 2.129 46 L HA -0.079 4.258 4.340 -0.005 0.000 0.212 46 L C 2.051 178.954 176.870 0.055 0.000 1.087 46 L CA 2.618 57.469 54.840 0.017 0.000 0.757 46 L CB -0.433 41.614 42.059 -0.021 0.000 0.896 46 L HN 0.358 nan 8.230 nan 0.000 0.434 47 A N -1.944 120.907 122.820 0.051 0.000 2.218 47 A HA 0.047 4.364 4.320 -0.005 0.000 0.209 47 A C 0.511 178.227 177.584 0.220 0.000 1.168 47 A CA -0.092 52.009 52.037 0.107 0.000 0.804 47 A CB -0.665 18.352 19.000 0.030 0.000 0.834 47 A HN 0.408 nan 8.150 nan 0.000 0.482 48 D N 0.200 120.683 120.400 0.137 0.000 2.520 48 D HA 0.356 4.993 4.640 -0.005 0.000 0.243 48 D C 1.330 177.642 176.300 0.019 0.000 1.160 48 D CA 1.905 55.947 54.000 0.070 0.000 0.877 48 D CB 0.235 41.055 40.800 0.033 0.000 1.150 48 D HN 0.467 nan 8.370 nan 0.000 0.494 49 G N 1.753 110.528 108.800 -0.042 0.000 2.176 49 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.253 49 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.253 49 G C -0.099 174.635 174.900 -0.277 0.000 0.979 49 G CA -0.237 44.758 45.100 -0.175 0.000 0.641 49 G HN 0.487 nan 8.290 nan 0.000 0.530 50 Y N 0.848 121.136 120.300 -0.020 0.000 2.342 50 Y HA 0.440 4.988 4.550 -0.003 0.000 0.334 50 Y C 1.260 177.144 175.900 -0.027 0.000 1.067 50 Y CA -0.529 57.555 58.100 -0.026 0.000 1.128 50 Y CB 1.328 39.764 38.460 -0.041 0.000 1.200 50 Y HN 0.020 nan 8.280 nan 0.000 0.464 51 D N 1.996 122.473 120.400 0.129 0.000 2.183 51 D HA 0.070 4.707 4.640 -0.005 0.000 0.203 51 D C 0.166 176.494 176.300 0.045 0.000 0.969 51 D CA 0.960 54.995 54.000 0.058 0.000 0.842 51 D CB 0.447 41.263 40.800 0.027 0.000 0.957 51 D HN 0.533 nan 8.370 nan 0.000 0.484 52 A N -0.028 122.823 122.820 0.052 0.000 2.587 52 A HA 0.549 4.866 4.320 -0.005 0.000 0.293 52 A C -1.310 176.239 177.584 -0.059 0.000 1.087 52 A CA -0.519 51.516 52.037 -0.003 0.000 0.692 52 A CB 2.107 21.083 19.000 -0.040 0.000 1.291 52 A HN -0.101 nan 8.150 nan 0.000 0.407 53 V N 2.059 121.904 119.914 -0.114 0.000 2.483 53 V HA 0.411 4.528 4.120 -0.005 0.000 0.297 53 V C -0.650 175.275 176.094 -0.282 0.000 1.027 53 V CA -0.291 61.824 62.300 -0.309 0.000 0.855 53 V CB 1.427 32.960 31.823 -0.482 0.000 0.995 53 V HN 0.727 nan 8.190 nan 0.000 0.424 54 L N 5.220 126.324 121.223 -0.198 0.000 2.272 54 L HA 0.581 4.918 4.340 -0.005 0.000 0.289 54 L C -0.919 175.986 176.870 0.059 0.000 1.032 54 L CA -0.167 54.737 54.840 0.107 0.000 0.810 54 L CB 1.077 43.329 42.059 0.321 0.000 1.205 54 L HN 0.469 nan 8.230 nan 0.000 0.422 55 F N 1.032 121.192 119.950 0.350 0.000 2.415 55 F HA 0.557 5.084 4.527 0.000 0.000 0.348 55 F C 0.891 176.502 175.800 -0.316 0.000 1.119 55 F CA -0.543 57.605 58.000 0.247 0.000 1.069 55 F CB 1.915 41.184 39.000 0.449 0.000 1.124 55 F HN 0.417 nan 8.300 nan 0.000 0.472 56 G N 1.844 110.406 108.800 -0.396 0.000 2.487 56 G HA2 0.491 4.448 3.960 -0.005 0.000 0.314 56 G HA3 0.491 4.448 3.960 -0.005 0.000 0.314 56 G C -1.912 172.579 174.900 -0.681 0.000 1.267 56 G CA -0.572 43.789 45.100 -1.231 0.000 0.937 56 G HN 0.827 nan 8.290 nan 0.000 0.481 57 C N 3.654 122.475 119.300 -0.798 0.000 2.522 57 C HA 0.715 5.172 4.460 -0.005 0.000 0.344 57 C C 0.595 175.339 174.990 -0.410 0.000 1.104 57 C CA -0.734 57.852 59.018 -0.718 0.000 1.317 57 C CB -0.061 26.841 27.740 -1.397 0.000 1.896 57 C HN 0.966 nan 8.230 nan 0.000 0.443 58 S N 4.496 120.098 115.700 -0.162 0.000 2.593 58 S HA 0.693 5.160 4.470 -0.005 0.000 0.269 58 S C 0.166 174.688 174.600 -0.130 0.000 1.334 58 S CA -0.107 58.022 58.200 -0.118 0.000 1.015 58 S CB 1.229 64.480 63.200 0.086 0.000 0.912 58 S HN 1.590 nan 8.310 nan 0.000 0.541 59 A N 1.162 123.747 122.820 -0.392 0.000 2.301 59 A HA 0.638 4.955 4.320 -0.005 0.000 0.312 59 A C -1.212 175.953 177.584 -0.700 0.000 1.182 59 A CA -0.847 50.953 52.037 -0.394 0.000 0.826 59 A CB 0.021 18.786 19.000 -0.392 0.000 1.134 59 A HN 0.856 nan 8.150 nan 0.000 0.501 60 W N 1.996 123.175 121.300 -0.202 0.000 2.604 60 W HA 0.466 5.125 4.660 -0.003 0.000 0.302 60 W C 0.976 177.390 176.519 -0.175 0.000 1.013 60 W CA -0.140 57.087 57.345 -0.197 0.000 1.338 60 W CB 1.483 30.863 29.460 -0.134 0.000 1.233 60 W HN 0.893 nan 8.180 nan 0.000 0.390 61 G N 1.765 110.504 108.800 -0.102 0.000 2.408 61 G HA2 -0.158 3.799 3.960 -0.005 0.000 0.217 61 G HA3 -0.158 3.799 3.960 -0.005 0.000 0.217 61 G C 1.100 176.012 174.900 0.021 0.000 1.150 61 G CA 0.951 46.018 45.100 -0.056 0.000 0.776 61 G HN 0.224 nan 8.290 nan 0.000 0.542 62 M N 0.188 119.814 119.600 0.043 0.000 2.099 62 M HA 0.237 4.714 4.480 -0.005 0.000 0.181 62 M C 1.972 178.301 176.300 0.049 0.000 0.985 62 M CA -0.074 55.259 55.300 0.056 0.000 1.530 62 M CB -1.106 31.536 32.600 0.070 0.000 0.983 62 M HN 0.238 nan 8.290 nan 0.000 0.750 63 E N 0.199 120.423 120.200 0.039 0.000 2.407 63 E HA -0.265 4.082 4.350 -0.005 0.000 0.222 63 E C -0.020 176.585 176.600 0.008 0.000 1.104 63 E CA 1.811 58.222 56.400 0.018 0.000 0.876 63 E CB -0.293 29.410 29.700 0.005 0.000 0.749 63 E HN 0.450 nan 8.360 nan 0.000 0.470 64 D N -0.285 120.125 120.400 0.017 0.000 2.690 64 D HA 0.147 4.784 4.640 -0.005 0.000 0.236 64 D C -0.006 176.296 176.300 0.002 0.000 1.218 64 D CA 0.028 54.026 54.000 -0.003 0.000 0.829 64 D CB -0.175 40.606 40.800 -0.032 0.000 1.009 64 D HN 0.122 nan 8.370 nan 0.000 0.482 65 L N -0.101 121.123 121.223 0.001 0.000 3.781 65 L HA -0.345 3.992 4.340 -0.005 0.000 0.426 65 L C 0.513 177.371 176.870 -0.021 0.000 1.197 65 L CA 0.237 55.072 54.840 -0.008 0.000 0.907 65 L CB -1.834 40.221 42.059 -0.007 0.000 1.812 65 L HN 0.210 nan 8.230 nan 0.000 0.956 66 E N -2.507 117.684 120.200 -0.015 0.000 4.217 66 E HA -0.136 4.211 4.350 -0.005 0.000 0.365 66 E C 0.147 176.705 176.600 -0.071 0.000 0.647 66 E CA 1.648 58.018 56.400 -0.050 0.000 1.399 66 E CB -0.340 29.309 29.700 -0.084 0.000 1.766 66 E HN 0.674 nan 8.360 nan 0.000 0.394 67 M N -0.742 118.846 119.600 -0.019 0.000 2.880 67 M HA 0.244 4.721 4.480 -0.005 0.000 0.269 67 M C -1.244 175.107 176.300 0.085 0.000 1.248 67 M CA -0.807 54.484 55.300 -0.015 0.000 0.821 67 M CB 1.806 34.363 32.600 -0.072 0.000 1.650 67 M HN -0.085 nan 8.290 nan 0.000 0.479 68 Q N 1.501 121.370 119.800 0.116 0.000 2.314 68 Q HA 0.053 4.390 4.340 -0.005 0.000 0.258 68 Q C -0.206 175.788 176.000 -0.009 0.000 0.954 68 Q CA 0.511 56.334 55.803 0.035 0.000 0.890 68 Q CB 1.112 29.925 28.738 0.126 0.000 1.210 68 Q HN 0.625 nan 8.270 nan 0.000 0.410 69 D N 3.017 123.338 120.400 -0.132 0.000 2.797 69 D HA -0.267 4.370 4.640 -0.005 0.000 0.222 69 D C 0.867 177.159 176.300 -0.014 0.000 1.070 69 D CA 2.254 56.200 54.000 -0.091 0.000 0.926 69 D CB 0.161 40.875 40.800 -0.143 0.000 1.136 69 D HN 0.658 nan 8.370 nan 0.000 0.487 70 D N -0.971 119.428 120.400 -0.002 0.000 2.263 70 D HA -0.130 4.507 4.640 -0.005 0.000 0.208 70 D C 2.002 178.333 176.300 0.051 0.000 0.971 70 D CA 0.287 54.293 54.000 0.010 0.000 0.867 70 D CB -0.393 40.405 40.800 -0.003 0.000 0.929 70 D HN 0.273 nan 8.370 nan 0.000 0.492 71 F N 1.283 121.224 119.950 -0.015 0.000 2.293 71 F HA -0.027 4.494 4.527 -0.010 0.000 0.297 71 F C 2.085 177.904 175.800 0.032 0.000 1.089 71 F CA 0.388 58.400 58.000 0.021 0.000 1.377 71 F CB 0.060 39.060 39.000 -0.000 0.000 1.051 71 F HN -0.143 nan 8.300 nan 0.000 0.511 72 L N -0.414 120.908 121.223 0.165 0.000 2.042 72 L HA -0.213 4.124 4.340 -0.005 0.000 0.210 72 L C 2.207 179.104 176.870 0.045 0.000 1.076 72 L CA 2.048 56.952 54.840 0.106 0.000 0.749 72 L CB -0.954 41.138 42.059 0.055 0.000 0.893 72 L HN 0.145 nan 8.230 nan 0.000 0.432 73 S N 0.050 115.750 115.700 -0.001 0.000 2.402 73 S HA -0.158 4.309 4.470 -0.005 0.000 0.229 73 S C 1.707 176.275 174.600 -0.052 0.000 1.021 73 S CA 1.042 59.228 58.200 -0.025 0.000 0.974 73 S CB -0.232 62.950 63.200 -0.030 0.000 0.800 73 S HN 0.335 nan 8.310 nan 0.000 0.484 74 L N 1.126 122.282 121.223 -0.112 0.000 1.993 74 L HA 0.130 4.467 4.340 -0.005 0.000 0.206 74 L C 1.921 178.737 176.870 -0.090 0.000 1.074 74 L CA 1.579 56.330 54.840 -0.149 0.000 0.746 74 L CB -1.245 40.623 42.059 -0.319 0.000 0.896 74 L HN 0.250 nan 8.230 nan 0.000 0.435 75 F N 1.242 120.932 119.950 -0.433 0.000 2.063 75 F HA -0.335 4.173 4.527 -0.033 0.000 0.298 75 F C 2.398 178.013 175.800 -0.308 0.000 1.105 75 F CA 2.389 60.057 58.000 -0.553 0.000 1.215 75 F CB -0.479 38.238 39.000 -0.471 0.000 0.972 75 F HN 0.332 nan 8.300 nan 0.000 0.483 76 E N -0.556 119.562 120.200 -0.138 0.000 2.333 76 E HA -0.226 4.121 4.350 -0.005 0.000 0.200 76 E C 1.061 177.570 176.600 -0.151 0.000 1.010 76 E CA 1.319 57.626 56.400 -0.155 0.000 0.841 76 E CB -0.250 29.426 29.700 -0.040 0.000 0.757 76 E HN 0.618 nan 8.360 nan 0.000 0.508 77 E N -0.650 119.494 120.200 -0.093 0.000 2.685 77 E HA 0.047 4.394 4.350 -0.005 0.000 0.208 77 E C 0.373 176.984 176.600 0.019 0.000 0.996 77 E CA -0.393 55.981 56.400 -0.042 0.000 1.054 77 E CB 0.264 29.946 29.700 -0.029 0.000 1.075 77 E HN 0.101 nan 8.360 nan 0.000 0.460 78 F N 2.685 122.452 119.950 -0.304 0.000 2.120 78 F HA -0.232 4.297 4.527 0.003 0.000 0.300 78 F C 2.114 177.814 175.800 -0.167 0.000 1.095 78 F CA 1.898 59.725 58.000 -0.287 0.000 1.249 78 F CB -0.232 38.488 39.000 -0.466 0.000 0.995 78 F HN 0.229 nan 8.300 nan 0.000 0.480 79 D N -0.733 119.672 120.400 0.008 0.000 2.392 79 D HA -0.144 4.493 4.640 -0.005 0.000 0.228 79 D C 1.652 177.934 176.300 -0.031 0.000 1.003 79 D CA 0.678 54.664 54.000 -0.022 0.000 0.917 79 D CB -0.640 40.144 40.800 -0.028 0.000 0.890 79 D HN 0.278 nan 8.370 nan 0.000 0.532 80 R N -0.286 120.194 120.500 -0.033 0.000 2.312 80 R HA 0.322 4.659 4.340 -0.005 0.000 0.205 80 R C 1.813 178.092 176.300 -0.036 0.000 0.904 80 R CA -0.116 55.966 56.100 -0.029 0.000 1.052 80 R CB 0.298 30.583 30.300 -0.024 0.000 1.014 80 R HN 0.276 nan 8.270 nan 0.000 0.503 81 I N 0.102 120.634 120.570 -0.063 0.000 2.876 81 I HA -0.001 4.166 4.170 -0.005 0.000 0.264 81 I C 0.938 177.028 176.117 -0.045 0.000 1.204 81 I CA 0.801 62.058 61.300 -0.071 0.000 1.485 81 I CB 0.089 37.998 38.000 -0.150 0.000 1.103 81 I HN 0.334 nan 8.210 nan 0.000 0.446 82 G N 1.239 110.014 108.800 -0.042 0.000 2.204 82 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.244 82 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.244 82 G C 0.539 175.431 174.900 -0.014 0.000 1.062 82 G CA -0.153 44.937 45.100 -0.018 0.000 0.798 82 G HN 0.318 nan 8.290 nan 0.000 0.496 83 L N -0.026 121.178 121.223 -0.033 0.000 2.478 83 L HA 0.319 4.656 4.340 -0.005 0.000 0.223 83 L C 2.206 179.082 176.870 0.010 0.000 1.140 83 L CA 0.640 55.471 54.840 -0.014 0.000 0.842 83 L CB -0.094 41.935 42.059 -0.049 0.000 0.953 83 L HN 0.596 nan 8.230 nan 0.000 0.452 84 A N 0.729 123.553 122.820 0.005 0.000 2.553 84 A HA 0.330 4.647 4.320 -0.005 0.000 0.258 84 A C 1.455 179.050 177.584 0.018 0.000 1.069 84 A CA 0.679 52.723 52.037 0.013 0.000 0.767 84 A CB -0.691 18.314 19.000 0.008 0.000 0.997 84 A HN 0.586 nan 8.150 nan 0.000 0.512 85 G N 2.538 111.352 108.800 0.023 0.000 2.160 85 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.251 85 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.251 85 G C 0.206 175.122 174.900 0.026 0.000 1.008 85 G CA 0.641 45.755 45.100 0.023 0.000 0.724 85 G HN 0.957 nan 8.290 nan 0.000 0.514 86 R N -0.349 120.170 120.500 0.032 0.000 2.711 86 R HA 0.489 4.826 4.340 -0.005 0.000 0.284 86 R C 0.089 176.415 176.300 0.042 0.000 0.968 86 R CA -0.943 55.178 56.100 0.035 0.000 0.924 86 R CB 1.364 31.686 30.300 0.037 0.000 1.162 86 R HN 0.177 nan 8.270 nan 0.000 0.465 87 K N 1.376 121.795 120.400 0.032 0.000 2.368 87 K HA 0.297 4.614 4.320 -0.005 0.000 0.282 87 K C -0.610 176.020 176.600 0.050 0.000 1.035 87 K CA -0.138 56.168 56.287 0.031 0.000 0.973 87 K CB 1.045 33.546 32.500 0.002 0.000 0.957 87 K HN 0.141 nan 8.250 nan 0.000 0.474 88 V N 1.356 121.326 119.914 0.092 0.000 2.971 88 V HA 0.744 4.861 4.120 -0.005 0.000 0.309 88 V C -1.027 175.191 176.094 0.207 0.000 1.130 88 V CA -0.770 61.632 62.300 0.169 0.000 0.964 88 V CB 1.991 33.974 31.823 0.267 0.000 1.029 88 V HN 0.964 nan 8.190 nan 0.000 0.427 89 A N 2.596 125.595 122.820 0.298 0.000 2.594 89 A HA 1.051 5.368 4.320 -0.005 0.000 0.291 89 A C -0.968 176.951 177.584 0.559 0.000 1.105 89 A CA -0.144 52.133 52.037 0.400 0.000 0.694 89 A CB 1.982 21.187 19.000 0.342 0.000 1.291 89 A HN 1.774 nan 8.150 nan 0.000 0.410 90 A N 0.046 123.180 122.820 0.523 0.000 2.401 90 A HA 0.960 5.277 4.320 -0.005 0.000 0.310 90 A C -0.859 176.791 177.584 0.109 0.000 1.075 90 A CA -0.442 51.791 52.037 0.328 0.000 0.746 90 A CB 0.784 19.886 19.000 0.170 0.000 1.277 90 A HN 1.992 nan 8.150 nan 0.000 0.425 91 F N -1.056 118.764 119.950 -0.218 0.000 2.626 91 F HA 0.950 5.478 4.527 0.002 0.000 0.311 91 F C -0.347 175.277 175.800 -0.292 0.000 1.088 91 F CA -0.877 56.851 58.000 -0.454 0.000 0.949 91 F CB 1.435 40.003 39.000 -0.720 0.000 1.322 91 F HN 1.167 nan 8.300 nan 0.000 0.461 92 A N 0.891 123.583 122.820 -0.214 0.000 2.605 92 A HA 0.704 5.021 4.320 -0.005 0.000 0.294 92 A C -1.592 175.874 177.584 -0.196 0.000 1.062 92 A CA -0.480 51.385 52.037 -0.287 0.000 0.682 92 A CB 1.317 20.086 19.000 -0.385 0.000 1.278 92 A HN 1.168 nan 8.150 nan 0.000 0.410 93 S N -0.451 115.142 115.700 -0.177 0.000 2.509 93 S HA 0.865 5.332 4.470 -0.005 0.000 0.297 93 S C 0.209 174.657 174.600 -0.254 0.000 1.118 93 S CA 0.412 58.522 58.200 -0.150 0.000 1.074 93 S CB 1.305 64.472 63.200 -0.055 0.000 1.038 93 S HN 2.191 nan 8.310 nan 0.000 0.498 94 G N 1.966 110.637 108.800 -0.216 0.000 2.650 94 G HA2 0.454 4.411 3.960 -0.005 0.000 0.310 94 G HA3 0.454 4.411 3.960 -0.005 0.000 0.310 94 G C -2.142 172.830 174.900 0.120 0.000 1.270 94 G CA -0.415 44.548 45.100 -0.228 0.000 0.810 94 G HN 0.596 nan 8.290 nan 0.000 0.493 95 D N -0.635 119.938 120.400 0.288 0.000 2.757 95 D HA 0.306 4.943 4.640 -0.005 0.000 0.249 95 D C 0.849 177.415 176.300 0.443 0.000 1.168 95 D CA -0.462 53.761 54.000 0.373 0.000 0.870 95 D CB 2.395 43.403 40.800 0.347 0.000 1.411 95 D HN 0.227 nan 8.370 nan 0.000 0.525 96 Q N 1.735 121.561 119.800 0.044 0.000 2.226 96 Q HA -0.113 4.224 4.340 -0.005 0.000 0.204 96 Q C 0.771 176.709 176.000 -0.103 0.000 0.975 96 Q CA 0.951 56.601 55.803 -0.254 0.000 0.866 96 Q CB 0.318 28.790 28.738 -0.443 0.000 0.915 96 Q HN 0.628 nan 8.270 nan 0.000 0.440 97 E N -0.335 119.791 120.200 -0.123 0.000 2.515 97 E HA -0.077 4.270 4.350 -0.005 0.000 0.201 97 E C -0.438 175.946 176.600 -0.360 0.000 1.071 97 E CA 0.180 56.429 56.400 -0.252 0.000 0.880 97 E CB 0.129 29.638 29.700 -0.318 0.000 0.828 97 E HN 0.278 nan 8.360 nan 0.000 0.540 98 Y N -0.134 120.147 120.300 -0.033 0.000 2.453 98 Y HA 0.097 4.647 4.550 0.001 0.000 0.326 98 Y C 1.497 177.355 175.900 -0.070 0.000 1.186 98 Y CA -0.604 57.471 58.100 -0.042 0.000 1.200 98 Y CB 0.956 39.402 38.460 -0.023 0.000 1.247 98 Y HN -0.160 nan 8.280 nan 0.000 0.482 99 E N 0.232 120.442 120.200 0.018 0.000 2.150 99 E HA -0.158 4.189 4.350 -0.005 0.000 0.193 99 E C -0.552 175.884 176.600 -0.274 0.000 0.985 99 E CA 0.983 57.250 56.400 -0.222 0.000 0.814 99 E CB 0.041 29.484 29.700 -0.429 0.000 0.752 99 E HN 0.692 nan 8.360 nan 0.000 0.466 100 H N -0.726 118.411 119.070 0.113 0.000 2.736 100 H HA 0.169 4.723 4.556 -0.003 0.000 0.271 100 H C -1.376 174.008 175.328 0.092 0.000 1.184 100 H CA -0.871 55.222 56.048 0.074 0.000 1.378 100 H CB 0.407 30.177 29.762 0.012 0.000 1.428 100 H HN 0.039 nan 8.280 nan 0.000 0.500 101 F N 2.842 122.834 119.950 0.069 0.000 2.466 101 F HA 0.141 4.667 4.527 -0.002 0.000 0.363 101 F C 0.312 176.094 175.800 -0.030 0.000 1.109 101 F CA -0.618 57.388 58.000 0.009 0.000 1.161 101 F CB -0.126 38.877 39.000 0.004 0.000 1.117 101 F HN 0.753 nan 8.300 nan 0.000 0.539 102 C N 4.621 123.598 119.300 -0.538 0.000 4.056 102 C HA -0.187 4.270 4.460 -0.005 0.000 0.302 102 C C 1.987 176.794 174.990 -0.304 0.000 1.356 102 C CA 0.592 59.288 59.018 -0.537 0.000 2.074 102 C CB -2.458 24.809 27.740 -0.789 0.000 1.328 102 C HN 1.161 nan 8.230 nan 0.000 0.684 103 G N -0.253 108.421 108.800 -0.211 0.000 2.559 103 G HA2 0.176 4.133 3.960 -0.005 0.000 0.216 103 G HA3 0.176 4.133 3.960 -0.005 0.000 0.216 103 G C 1.399 176.162 174.900 -0.230 0.000 1.126 103 G CA 0.819 45.815 45.100 -0.175 0.000 0.778 103 G HN 1.104 nan 8.290 nan 0.000 0.543 104 A N -0.033 122.611 122.820 -0.294 0.000 2.119 104 A HA 0.302 4.619 4.320 -0.005 0.000 0.216 104 A C 2.418 179.799 177.584 -0.337 0.000 1.152 104 A CA 1.004 52.812 52.037 -0.382 0.000 0.708 104 A CB -0.091 18.628 19.000 -0.468 0.000 0.805 104 A HN 0.195 nan 8.150 nan 0.000 0.460 105 V N 1.347 121.103 119.914 -0.263 0.000 2.244 105 V HA -0.141 3.976 4.120 -0.005 0.000 0.244 105 V C -0.038 176.003 176.094 -0.088 0.000 1.042 105 V CA 2.379 64.575 62.300 -0.174 0.000 1.006 105 V CB -1.510 30.220 31.823 -0.155 0.000 0.641 105 V HN 0.412 nan 8.190 nan 0.000 0.446 106 P HA -0.194 nan 4.420 nan 0.000 0.215 106 P C 1.664 178.946 177.300 -0.030 0.000 1.153 106 P CA 2.370 65.450 63.100 -0.033 0.000 0.853 106 P CB -0.134 31.543 31.700 -0.039 0.000 0.788 107 A N 0.089 122.850 122.820 -0.097 0.000 1.883 107 A HA -0.183 4.134 4.320 -0.005 0.000 0.217 107 A C 2.409 180.008 177.584 0.026 0.000 1.186 107 A CA 1.728 53.713 52.037 -0.087 0.000 0.624 107 A CB -1.648 17.184 19.000 -0.281 0.000 0.822 107 A HN 0.125 nan 8.150 nan 0.000 0.444 108 I N -0.461 120.088 120.570 -0.036 0.000 2.179 108 I HA -0.283 3.884 4.170 -0.005 0.000 0.242 108 I C 2.527 178.788 176.117 0.240 0.000 1.088 108 I CA 1.763 63.158 61.300 0.157 0.000 1.357 108 I CB -0.485 37.582 38.000 0.113 0.000 1.051 108 I HN 0.436 nan 8.210 nan 0.000 0.409 109 E N 0.637 120.934 120.200 0.163 0.000 2.085 109 E HA -0.251 4.096 4.350 -0.005 0.000 0.194 109 E C 2.095 178.781 176.600 0.143 0.000 0.994 109 E CA 1.375 57.874 56.400 0.165 0.000 0.801 109 E CB -0.115 29.659 29.700 0.124 0.000 0.743 109 E HN 0.531 nan 8.360 nan 0.000 0.453 110 E N 0.400 120.667 120.200 0.112 0.000 2.038 110 E HA -0.216 4.131 4.350 -0.005 0.000 0.195 110 E C 2.213 178.877 176.600 0.108 0.000 1.000 110 E CA 0.897 57.352 56.400 0.092 0.000 0.803 110 E CB -0.021 29.720 29.700 0.068 0.000 0.750 110 E HN -0.052 nan 8.360 nan 0.000 0.448 111 R N 0.826 121.412 120.500 0.143 0.000 2.062 111 R HA -0.031 4.306 4.340 -0.005 0.000 0.231 111 R C 2.108 178.515 176.300 0.178 0.000 1.136 111 R CA 1.627 57.796 56.100 0.115 0.000 0.948 111 R CB -0.958 29.334 30.300 -0.014 0.000 0.845 111 R HN 0.185 nan 8.270 nan 0.000 0.430 112 A N 0.727 123.716 122.820 0.282 0.000 1.917 112 A HA -0.252 4.065 4.320 -0.005 0.000 0.219 112 A C 2.143 179.805 177.584 0.131 0.000 1.182 112 A CA 2.019 54.184 52.037 0.214 0.000 0.633 112 A CB -0.579 18.570 19.000 0.248 0.000 0.819 112 A HN 0.389 nan 8.150 nan 0.000 0.448 113 K N -0.284 120.191 120.400 0.126 0.000 2.057 113 K HA -0.186 4.131 4.320 -0.005 0.000 0.207 113 K C 1.849 178.489 176.600 0.066 0.000 1.049 113 K CA 1.681 58.021 56.287 0.089 0.000 0.931 113 K CB -0.190 32.361 32.500 0.084 0.000 0.714 113 K HN 0.636 nan 8.250 nan 0.000 0.440 114 E N 0.196 120.435 120.200 0.064 0.000 2.265 114 E HA -0.151 4.196 4.350 -0.005 0.000 0.196 114 E C 1.232 177.853 176.600 0.035 0.000 0.996 114 E CA 0.789 57.214 56.400 0.042 0.000 0.832 114 E CB 0.067 29.788 29.700 0.034 0.000 0.756 114 E HN 0.318 nan 8.360 nan 0.000 0.491 115 L N -0.600 120.649 121.223 0.044 0.000 2.653 115 L HA 0.255 4.592 4.340 -0.005 0.000 0.231 115 L C 1.101 177.986 176.870 0.025 0.000 1.153 115 L CA 0.123 54.980 54.840 0.028 0.000 0.933 115 L CB 0.469 42.543 42.059 0.024 0.000 1.175 115 L HN 0.236 nan 8.230 nan 0.000 0.473 116 G N -0.112 108.707 108.800 0.032 0.000 2.157 116 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.239 116 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.239 116 G C 0.320 175.242 174.900 0.037 0.000 0.982 116 G CA -0.047 45.071 45.100 0.029 0.000 0.650 116 G HN 0.474 nan 8.290 nan 0.000 0.527 117 A N -0.056 122.794 122.820 0.051 0.000 2.302 117 A HA 0.776 5.093 4.320 -0.005 0.000 0.285 117 A C 0.497 178.122 177.584 0.068 0.000 1.105 117 A CA 0.736 52.811 52.037 0.063 0.000 0.816 117 A CB 0.687 19.739 19.000 0.087 0.000 1.067 117 A HN 0.771 nan 8.150 nan 0.000 0.489 118 T N 3.457 118.049 114.554 0.065 0.000 2.756 118 T HA 0.376 4.723 4.350 -0.005 0.000 0.290 118 T C 0.064 174.808 174.700 0.073 0.000 0.985 118 T CA -0.275 61.860 62.100 0.059 0.000 0.955 118 T CB 0.269 69.162 68.868 0.041 0.000 0.930 118 T HN 0.387 nan 8.240 nan 0.000 0.451 119 I N 5.057 125.677 120.570 0.083 0.000 2.517 119 I HA 0.112 4.279 4.170 -0.005 0.000 0.285 119 I C 1.489 177.647 176.117 0.068 0.000 1.106 119 I CA -0.233 61.126 61.300 0.099 0.000 1.402 119 I CB 0.097 38.163 38.000 0.110 0.000 1.399 119 I HN 0.730 nan 8.210 nan 0.000 0.535 120 I N 2.645 123.248 120.570 0.054 0.000 3.854 120 I HA 0.491 4.658 4.170 -0.005 0.000 0.312 120 I C 0.773 176.883 176.117 -0.012 0.000 1.273 120 I CA 0.044 61.350 61.300 0.010 0.000 1.298 120 I CB 0.352 38.339 38.000 -0.022 0.000 1.071 120 I HN 0.471 nan 8.210 nan 0.000 0.428 121 A N 1.044 123.872 122.820 0.013 0.000 2.515 121 A HA 0.556 4.873 4.320 -0.005 0.000 0.296 121 A C -0.882 176.793 177.584 0.151 0.000 1.094 121 A CA -0.523 51.518 52.037 0.007 0.000 0.718 121 A CB 1.263 20.127 19.000 -0.227 0.000 1.307 121 A HN 0.268 nan 8.150 nan 0.000 0.408 122 E N 0.849 121.153 120.200 0.172 0.000 2.360 122 E HA 0.402 4.749 4.350 -0.005 0.000 0.269 122 E C 0.746 177.538 176.600 0.319 0.000 1.022 122 E CA -0.002 56.518 56.400 0.201 0.000 0.887 122 E CB 0.718 30.505 29.700 0.145 0.000 0.990 122 E HN 0.902 nan 8.360 nan 0.000 0.426 123 G N 3.489 112.423 108.800 0.224 0.000 2.265 123 G HA2 0.071 4.028 3.960 -0.005 0.000 0.240 123 G HA3 0.071 4.028 3.960 -0.005 0.000 0.240 123 G C -0.435 174.492 174.900 0.045 0.000 1.270 123 G CA -0.390 44.803 45.100 0.155 0.000 0.901 123 G HN 0.403 nan 8.290 nan 0.000 0.507 124 L N 2.128 123.221 121.223 -0.217 0.000 2.325 124 L HA 0.416 4.753 4.340 -0.005 0.000 0.284 124 L C 0.167 176.939 176.870 -0.164 0.000 1.089 124 L CA -0.233 54.445 54.840 -0.270 0.000 0.836 124 L CB 0.265 41.905 42.059 -0.699 0.000 1.184 124 L HN 0.428 nan 8.230 nan 0.000 0.444 125 K N 8.066 128.429 120.400 -0.061 0.000 2.425 125 K HA 0.614 4.931 4.320 -0.005 0.000 0.259 125 K C -0.727 175.941 176.600 0.112 0.000 0.978 125 K CA -0.394 55.843 56.287 -0.083 0.000 0.883 125 K CB 1.487 33.978 32.500 -0.016 0.000 1.110 125 K HN 0.771 nan 8.250 nan 0.000 0.436 126 M N -0.394 119.243 119.600 0.062 0.000 2.755 126 M HA 0.507 4.984 4.480 -0.005 0.000 0.273 126 M C -1.242 175.197 176.300 0.231 0.000 1.278 126 M CA -1.046 54.381 55.300 0.212 0.000 0.819 126 M CB 1.907 34.558 32.600 0.085 0.000 1.694 126 M HN 0.201 nan 8.290 nan 0.000 0.460 127 E N 0.217 120.545 120.200 0.214 0.000 2.243 127 E HA 0.733 5.080 4.350 -0.005 0.000 0.260 127 E C 0.159 176.798 176.600 0.065 0.000 0.985 127 E CA -0.308 56.182 56.400 0.150 0.000 0.858 127 E CB 1.703 31.488 29.700 0.141 0.000 1.210 127 E HN 1.033 nan 8.360 nan 0.000 0.411 128 G N 1.502 110.326 108.800 0.041 0.000 2.641 128 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.254 128 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.254 128 G C -0.533 174.380 174.900 0.021 0.000 1.315 128 G CA 0.218 45.334 45.100 0.026 0.000 0.907 128 G HN 0.703 nan 8.290 nan 0.000 0.572 129 D N -0.694 119.716 120.400 0.017 0.000 2.506 129 D HA 0.686 5.323 4.640 -0.005 0.000 0.272 129 D C 1.584 177.886 176.300 0.004 0.000 1.214 129 D CA 0.583 54.589 54.000 0.010 0.000 1.067 129 D CB 0.336 41.141 40.800 0.009 0.000 1.117 129 D HN 1.202 nan 8.370 nan 0.000 0.578 130 A N -0.165 122.650 122.820 -0.008 0.000 1.978 130 A HA -0.160 4.157 4.320 -0.005 0.000 0.220 130 A C 1.965 179.545 177.584 -0.007 0.000 1.170 130 A CA 2.265 54.292 52.037 -0.016 0.000 0.636 130 A CB -1.197 17.784 19.000 -0.033 0.000 0.810 130 A HN 0.598 nan 8.150 nan 0.000 0.448 131 S N -0.367 115.331 115.700 -0.004 0.000 2.522 131 S HA -0.082 4.385 4.470 -0.005 0.000 0.227 131 S C 1.477 176.079 174.600 0.004 0.000 0.986 131 S CA 1.003 59.203 58.200 -0.000 0.000 0.929 131 S CB -0.465 62.736 63.200 0.000 0.000 0.769 131 S HN 0.595 nan 8.310 nan 0.000 0.529 132 N N 1.843 120.547 118.700 0.007 0.000 2.416 132 N HA -0.014 4.723 4.740 -0.005 0.000 0.177 132 N C -0.316 175.201 175.510 0.011 0.000 1.036 132 N CA 0.861 53.917 53.050 0.010 0.000 0.901 132 N CB 0.120 38.615 38.487 0.014 0.000 0.976 132 N HN 0.324 nan 8.380 nan 0.000 0.444 133 D N -1.058 119.349 120.400 0.012 0.000 2.978 133 D HA 0.157 4.794 4.640 -0.005 0.000 0.268 133 D C -2.149 174.159 176.300 0.012 0.000 1.252 133 D CA -1.206 52.803 54.000 0.015 0.000 0.771 133 D CB 0.935 41.750 40.800 0.025 0.000 1.361 133 D HN 0.073 nan 8.370 nan 0.000 0.558 134 P HA -0.134 nan 4.420 nan 0.000 0.218 134 P C 1.100 178.408 177.300 0.014 0.000 1.148 134 P CA 0.957 64.061 63.100 0.007 0.000 0.822 134 P CB 0.789 32.492 31.700 0.005 0.000 0.784 135 E N 0.187 120.397 120.200 0.017 0.000 2.047 135 E HA -0.095 4.252 4.350 -0.005 0.000 0.191 135 E C 2.316 178.937 176.600 0.035 0.000 0.987 135 E CA 1.168 57.582 56.400 0.023 0.000 0.799 135 E CB -0.552 29.159 29.700 0.020 0.000 0.752 135 E HN 0.159 nan 8.360 nan 0.000 0.449 136 A N 1.161 124.004 122.820 0.038 0.000 1.877 136 A HA -0.156 4.161 4.320 -0.005 0.000 0.216 136 A C 2.549 180.173 177.584 0.067 0.000 1.186 136 A CA 1.293 53.362 52.037 0.053 0.000 0.620 136 A CB -0.809 18.220 19.000 0.048 0.000 0.822 136 A HN 0.111 nan 8.150 nan 0.000 0.443 137 V N -0.091 119.847 119.914 0.040 0.000 2.282 137 V HA -0.299 3.818 4.120 -0.005 0.000 0.249 137 V C 2.992 179.131 176.094 0.075 0.000 1.057 137 V CA 2.184 64.506 62.300 0.036 0.000 1.032 137 V CB -1.288 30.532 31.823 -0.005 0.000 0.645 137 V HN 0.616 nan 8.190 nan 0.000 0.447 138 A N -1.189 121.660 122.820 0.048 0.000 2.066 138 A HA -0.145 4.172 4.320 -0.005 0.000 0.218 138 A C 2.483 180.095 177.584 0.047 0.000 1.157 138 A CA 1.737 53.796 52.037 0.037 0.000 0.670 138 A CB -0.482 18.530 19.000 0.020 0.000 0.804 138 A HN 0.466 nan 8.150 nan 0.000 0.453 139 S N -1.475 114.268 115.700 0.071 0.000 2.371 139 S HA -0.092 4.375 4.470 -0.005 0.000 0.224 139 S C 1.688 176.348 174.600 0.099 0.000 1.029 139 S CA 1.228 59.472 58.200 0.073 0.000 0.978 139 S CB -0.482 62.766 63.200 0.080 0.000 0.833 139 S HN 0.569 nan 8.310 nan 0.000 0.466 140 F N 2.628 122.571 119.950 -0.011 0.000 2.069 140 F HA -0.023 4.501 4.527 -0.005 0.000 0.298 140 F C 2.329 178.110 175.800 -0.033 0.000 1.113 140 F CA 1.363 59.354 58.000 -0.015 0.000 1.214 140 F CB -1.047 37.935 39.000 -0.029 0.000 0.978 140 F HN 0.254 nan 8.300 nan 0.000 0.474 141 A N -0.094 122.703 122.820 -0.040 0.000 1.883 141 A HA -0.272 4.045 4.320 -0.005 0.000 0.217 141 A C 2.307 179.805 177.584 -0.143 0.000 1.186 141 A CA 1.941 53.898 52.037 -0.135 0.000 0.624 141 A CB -1.172 17.804 19.000 -0.039 0.000 0.822 141 A HN 0.573 nan 8.150 nan 0.000 0.444 142 E N -0.311 119.844 120.200 -0.074 0.000 2.038 142 E HA -0.270 4.077 4.350 -0.005 0.000 0.195 142 E C 1.542 178.092 176.600 -0.084 0.000 1.000 142 E CA 1.582 57.950 56.400 -0.055 0.000 0.803 142 E CB -0.228 29.460 29.700 -0.020 0.000 0.750 142 E HN 0.534 nan 8.360 nan 0.000 0.448 143 D N 0.075 120.413 120.400 -0.104 0.000 2.126 143 D HA -0.184 4.453 4.640 -0.005 0.000 0.190 143 D C 2.045 178.243 176.300 -0.169 0.000 1.001 143 D CA 1.404 55.334 54.000 -0.116 0.000 0.841 143 D CB -0.431 40.297 40.800 -0.119 0.000 0.949 143 D HN 0.074 nan 8.370 nan 0.000 0.446 144 V N 0.632 120.369 119.914 -0.295 0.000 2.252 144 V HA -0.253 3.864 4.120 -0.005 0.000 0.249 144 V C 2.603 178.587 176.094 -0.183 0.000 1.056 144 V CA 1.394 63.517 62.300 -0.294 0.000 1.022 144 V CB -0.542 31.032 31.823 -0.415 0.000 0.641 144 V HN 0.234 nan 8.190 nan 0.000 0.445 145 L N -0.382 120.757 121.223 -0.140 0.000 2.187 145 L HA -0.157 4.180 4.340 -0.005 0.000 0.213 145 L C 2.469 179.319 176.870 -0.033 0.000 1.100 145 L CA 1.104 55.904 54.840 -0.067 0.000 0.765 145 L CB -0.525 41.531 42.059 -0.005 0.000 0.904 145 L HN 0.259 nan 8.230 nan 0.000 0.437 146 K N -0.221 120.151 120.400 -0.047 0.000 2.365 146 K HA -0.063 4.254 4.320 -0.005 0.000 0.199 146 K C 1.583 178.167 176.600 -0.027 0.000 1.045 146 K CA 0.813 57.085 56.287 -0.026 0.000 0.962 146 K CB -0.040 32.444 32.500 -0.026 0.000 0.759 146 K HN 0.368 nan 8.250 nan 0.000 0.469 147 Q N -0.048 119.722 119.800 -0.051 0.000 2.247 147 Q HA 0.264 4.601 4.340 -0.005 0.000 0.211 147 Q C 0.757 176.727 176.000 -0.051 0.000 0.861 147 Q CA 0.023 55.800 55.803 -0.044 0.000 0.949 147 Q CB 0.605 29.313 28.738 -0.050 0.000 1.115 147 Q HN 0.221 nan 8.270 nan 0.000 0.507 148 L N 0.000 121.183 121.223 -0.066 0.000 2.949 148 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 148 L CA 0.000 54.786 54.840 -0.089 0.000 0.813 148 L CB 0.000 41.847 42.059 -0.353 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502