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 2q7r_1_C DATA FIRST_RESID 2 DATA SEQUENCE DQETVGNVVL LAIVTLISVV QNGFFAHKVE HESRTQNGRS FQRTGTLAFE DATA SEQUENCE RVYTANQNCV DAYPTFLAVL WSAGLLCSQV PAAFAGLXYL FVRQKYFVGY DATA SEQUENCE LGERTQSTPG YIFGKRIILF LFLXSVAGIF NYYLIFFFGS DFENYIAT 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.298 176.300 -0.003 0.000 2.045 2 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 2 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 3 Q N 1.150 120.949 119.800 -0.001 0.000 2.294 3 Q HA -0.331 4.009 4.340 0.001 0.000 0.215 3 Q C 1.417 177.419 176.000 0.002 0.000 1.000 3 Q CA 2.604 58.408 55.803 0.002 0.000 0.916 3 Q CB 0.077 28.816 28.738 0.001 0.000 0.932 3 Q HN 0.628 nan 8.270 nan 0.000 0.420 4 E N -0.690 119.509 120.200 -0.001 0.000 2.001 4 E HA -0.211 4.140 4.350 0.001 0.000 0.195 4 E C 1.956 178.556 176.600 -0.000 0.000 1.002 4 E CA 2.361 58.760 56.400 -0.002 0.000 0.819 4 E CB -0.556 29.142 29.700 -0.005 0.000 0.769 4 E HN 0.668 nan 8.360 nan 0.000 0.454 5 T N -0.415 114.138 114.554 -0.002 0.000 2.665 5 T HA -0.171 4.179 4.350 0.001 0.000 0.268 5 T C 2.183 176.890 174.700 0.012 0.000 1.035 5 T CA 2.203 64.303 62.100 0.001 0.000 1.151 5 T CB -1.087 67.778 68.868 -0.004 0.000 0.862 5 T HN 0.061 nan 8.240 nan 0.000 0.438 6 V N 2.216 122.138 119.914 0.013 0.000 2.428 6 V HA -0.160 3.961 4.120 0.001 0.000 0.255 6 V C 3.024 179.133 176.094 0.025 0.000 1.080 6 V CA 1.917 64.231 62.300 0.022 0.000 1.083 6 V CB -1.703 30.130 31.823 0.016 0.000 0.665 6 V HN 0.767 nan 8.190 nan 0.000 0.461 7 G N 1.069 109.878 108.800 0.015 0.000 2.453 7 G HA2 -0.274 3.687 3.960 0.001 0.000 0.215 7 G HA3 -0.274 3.687 3.960 0.001 0.000 0.215 7 G C 0.977 175.882 174.900 0.008 0.000 1.201 7 G CA 0.825 45.931 45.100 0.010 0.000 0.784 7 G HN 0.718 nan 8.290 nan 0.000 0.545 8 N N 0.499 119.203 118.700 0.007 0.000 2.586 8 N HA 0.146 4.886 4.740 0.001 0.000 0.206 8 N C 0.878 176.395 175.510 0.011 0.000 1.377 8 N CA 0.522 53.573 53.050 0.001 0.000 0.871 8 N CB 0.437 38.922 38.487 -0.004 0.000 1.107 8 N HN 0.388 nan 8.380 nan 0.000 0.462 9 V N -5.192 114.737 119.914 0.026 0.000 3.289 9 V HA 0.094 4.214 4.120 0.001 0.000 0.262 9 V C 1.307 177.424 176.094 0.039 0.000 1.707 9 V CA -0.227 62.111 62.300 0.063 0.000 1.024 9 V CB -0.276 31.663 31.823 0.193 0.000 0.871 9 V HN 0.002 nan 8.190 nan 0.000 0.397 10 V N 2.011 121.943 119.914 0.030 0.000 2.250 10 V HA -0.280 3.840 4.120 0.001 0.000 0.253 10 V C 2.628 178.720 176.094 -0.004 0.000 1.065 10 V CA 3.108 65.424 62.300 0.027 0.000 1.039 10 V CB -0.555 31.279 31.823 0.019 0.000 0.647 10 V HN 0.592 nan 8.190 nan 0.000 0.446 11 L N -0.977 120.220 121.223 -0.043 0.000 2.012 11 L HA -0.202 4.138 4.340 0.001 0.000 0.210 11 L C 2.401 179.178 176.870 -0.155 0.000 1.073 11 L CA 2.053 56.849 54.840 -0.074 0.000 0.748 11 L CB -1.838 40.176 42.059 -0.075 0.000 0.891 11 L HN 0.321 nan 8.230 nan 0.000 0.431 12 L N 0.104 121.150 121.223 -0.296 0.000 2.012 12 L HA -0.216 4.124 4.340 0.001 0.000 0.210 12 L C 2.932 179.621 176.870 -0.301 0.000 1.073 12 L CA 1.402 55.838 54.840 -0.674 0.000 0.748 12 L CB -0.854 40.324 42.059 -1.468 0.000 0.891 12 L HN 0.266 nan 8.230 nan 0.000 0.431 13 A N 0.265 123.120 122.820 0.058 0.000 1.865 13 A HA -0.226 4.094 4.320 0.001 0.000 0.217 13 A C 2.177 179.828 177.584 0.111 0.000 1.191 13 A CA 1.893 54.071 52.037 0.235 0.000 0.623 13 A CB -0.727 18.390 19.000 0.195 0.000 0.826 13 A HN 0.264 nan 8.150 nan 0.000 0.444 14 I N -0.926 119.670 120.570 0.043 0.000 2.069 14 I HA -0.258 3.913 4.170 0.001 0.000 0.237 14 I C 2.453 178.588 176.117 0.030 0.000 1.053 14 I CA 1.827 63.146 61.300 0.032 0.000 1.311 14 I CB -0.461 37.546 38.000 0.011 0.000 1.030 14 I HN 0.211 nan 8.210 nan 0.000 0.398 15 V N 0.172 120.076 119.914 -0.018 0.000 2.324 15 V HA -0.379 3.741 4.120 0.001 0.000 0.250 15 V C 2.419 178.552 176.094 0.065 0.000 1.060 15 V CA 2.902 65.195 62.300 -0.013 0.000 1.042 15 V CB -0.651 31.120 31.823 -0.086 0.000 0.650 15 V HN 0.616 nan 8.190 nan 0.000 0.450 16 T N 0.875 115.477 114.554 0.079 0.000 2.708 16 T HA -0.124 4.227 4.350 0.001 0.000 0.266 16 T C 1.900 176.715 174.700 0.193 0.000 1.037 16 T CA 1.632 63.844 62.100 0.187 0.000 1.146 16 T CB -0.344 68.713 68.868 0.316 0.000 0.865 16 T HN 0.281 nan 8.240 nan 0.000 0.435 17 L N 0.339 121.649 121.223 0.144 0.000 2.042 17 L HA -0.054 4.287 4.340 0.001 0.000 0.210 17 L C 2.378 179.313 176.870 0.109 0.000 1.076 17 L CA 1.532 56.442 54.840 0.116 0.000 0.749 17 L CB -1.273 40.838 42.059 0.087 0.000 0.893 17 L HN 0.276 nan 8.230 nan 0.000 0.432 18 I N -0.115 120.517 120.570 0.103 0.000 2.058 18 I HA -0.344 3.826 4.170 0.001 0.000 0.235 18 I C 2.702 178.883 176.117 0.107 0.000 1.053 18 I CA 1.794 63.153 61.300 0.099 0.000 1.313 18 I CB -0.470 37.581 38.000 0.083 0.000 1.039 18 I HN 0.295 nan 8.210 nan 0.000 0.396 19 S N -0.206 115.581 115.700 0.144 0.000 2.380 19 S HA -0.250 4.220 4.470 0.001 0.000 0.229 19 S C 2.091 176.690 174.600 -0.000 0.000 1.043 19 S CA 1.638 59.914 58.200 0.127 0.000 1.038 19 S CB -1.388 62.071 63.200 0.432 0.000 0.872 19 S HN 0.296 nan 8.310 nan 0.000 0.456 20 V N 0.933 120.918 119.914 0.118 0.000 2.407 20 V HA -0.124 3.997 4.120 0.001 0.000 0.248 20 V C 2.524 178.629 176.094 0.018 0.000 1.055 20 V CA 1.731 64.074 62.300 0.071 0.000 1.049 20 V CB -0.410 31.495 31.823 0.137 0.000 0.662 20 V HN 0.495 nan 8.190 nan 0.000 0.455 21 V N 0.198 120.143 119.914 0.053 0.000 2.270 21 V HA -0.308 3.812 4.120 0.001 0.000 0.245 21 V C 2.531 178.689 176.094 0.106 0.000 1.043 21 V CA 2.503 64.847 62.300 0.073 0.000 1.014 21 V CB -0.549 31.325 31.823 0.085 0.000 0.645 21 V HN 0.858 nan 8.190 nan 0.000 0.447 22 Q N 0.076 119.934 119.800 0.097 0.000 2.112 22 Q HA -0.306 4.034 4.340 0.001 0.000 0.206 22 Q C 1.871 177.852 176.000 -0.031 0.000 0.987 22 Q CA 2.617 58.513 55.803 0.156 0.000 0.858 22 Q CB -0.590 28.182 28.738 0.057 0.000 0.905 22 Q HN 0.579 nan 8.270 nan 0.000 0.420 23 N N 0.480 118.996 118.700 -0.306 0.000 2.137 23 N HA -0.135 4.605 4.740 0.001 0.000 0.190 23 N C 1.687 177.151 175.510 -0.077 0.000 1.017 23 N CA 1.734 54.519 53.050 -0.443 0.000 0.859 23 N CB -0.785 37.408 38.487 -0.490 0.000 1.002 23 N HN 0.516 nan 8.380 nan 0.000 0.428 24 G N -0.260 108.575 108.800 0.059 0.000 2.402 24 G HA2 -0.240 3.721 3.960 0.001 0.000 0.216 24 G HA3 -0.240 3.721 3.960 0.001 0.000 0.216 24 G C 1.358 176.461 174.900 0.339 0.000 1.162 24 G CA 0.464 45.656 45.100 0.153 0.000 0.777 24 G HN 0.325 nan 8.290 nan 0.000 0.539 25 F N 1.819 121.913 119.950 0.239 0.000 2.095 25 F HA -0.034 4.493 4.527 0.000 0.000 0.298 25 F C 2.193 178.278 175.800 0.475 0.000 1.104 25 F CA 0.602 58.806 58.000 0.340 0.000 1.232 25 F CB -1.023 38.183 39.000 0.342 0.000 0.987 25 F HN 0.141 nan 8.300 nan 0.000 0.475 26 F N 1.154 121.175 119.950 0.119 0.000 2.091 26 F HA -0.123 4.404 4.527 0.000 0.000 0.299 26 F C 2.727 178.546 175.800 0.033 0.000 1.103 26 F CA 1.453 59.386 58.000 -0.111 0.000 1.228 26 F CB -1.747 36.935 39.000 -0.530 0.000 0.984 26 F HN 0.083 nan 8.300 nan 0.000 0.477 27 A N -1.791 121.193 122.820 0.273 0.000 2.239 27 A HA -0.118 4.202 4.320 0.001 0.000 0.209 27 A C 1.747 179.486 177.584 0.258 0.000 1.171 27 A CA 1.346 53.513 52.037 0.216 0.000 0.768 27 A CB -1.151 17.939 19.000 0.150 0.000 0.790 27 A HN 0.585 nan 8.150 nan 0.000 0.478 28 H N -1.181 118.030 119.070 0.234 0.000 2.439 28 H HA 0.202 4.758 4.556 0.001 0.000 0.299 28 H C 1.579 177.005 175.328 0.163 0.000 1.033 28 H CA 1.207 57.357 56.048 0.170 0.000 1.348 28 H CB 0.060 29.918 29.762 0.160 0.000 1.449 28 H HN 0.088 nan 8.280 nan 0.000 0.544 29 K N 0.356 120.817 120.400 0.102 0.000 2.442 29 K HA 0.027 4.347 4.320 0.001 0.000 0.198 29 K C 1.676 178.329 176.600 0.088 0.000 1.042 29 K CA 0.560 56.873 56.287 0.042 0.000 0.958 29 K CB -0.348 32.319 32.500 0.280 0.000 0.766 29 K HN 0.285 nan 8.250 nan 0.000 0.474 30 V N -0.437 119.561 119.914 0.140 0.000 2.825 30 V HA -0.065 4.056 4.120 0.001 0.000 0.246 30 V C 2.008 178.154 176.094 0.087 0.000 1.068 30 V CA 1.030 63.446 62.300 0.193 0.000 1.088 30 V CB 0.058 32.076 31.823 0.325 0.000 0.733 30 V HN 0.223 nan 8.190 nan 0.000 0.468 31 E N -0.080 120.154 120.200 0.057 0.000 2.150 31 E HA -0.203 4.147 4.350 0.001 0.000 0.193 31 E C 2.073 178.676 176.600 0.005 0.000 0.985 31 E CA 1.470 57.892 56.400 0.037 0.000 0.814 31 E CB -0.332 29.398 29.700 0.050 0.000 0.752 31 E HN 0.712 nan 8.360 nan 0.000 0.466 32 H N -0.851 118.108 119.070 -0.185 0.000 2.353 32 H HA -0.095 4.461 4.556 0.001 0.000 0.300 32 H C 1.535 176.751 175.328 -0.187 0.000 1.090 32 H CA 1.089 57.030 56.048 -0.178 0.000 1.327 32 H CB 0.441 30.083 29.762 -0.200 0.000 1.383 32 H HN 0.088 nan 8.280 nan 0.000 0.508 33 E N 0.079 120.205 120.200 -0.123 0.000 2.051 33 E HA -0.129 4.222 4.350 0.001 0.000 0.192 33 E C 2.334 178.572 176.600 -0.603 0.000 0.991 33 E CA 0.841 57.056 56.400 -0.309 0.000 0.799 33 E CB -0.423 29.123 29.700 -0.257 0.000 0.748 33 E HN 0.182 nan 8.360 nan 0.000 0.449 34 S N -0.469 114.753 115.700 -0.797 0.000 2.474 34 S HA -0.086 4.384 4.470 0.001 0.000 0.235 34 S C 1.844 176.306 174.600 -0.231 0.000 0.997 34 S CA 0.791 58.591 58.200 -0.666 0.000 0.949 34 S CB 0.108 63.112 63.200 -0.327 0.000 0.766 34 S HN -0.014 nan 8.310 nan 0.000 0.517 35 R N 0.999 121.399 120.500 -0.167 0.000 2.052 35 R HA 0.052 4.393 4.340 0.001 0.000 0.224 35 R C 2.768 179.003 176.300 -0.108 0.000 1.149 35 R CA 2.041 58.088 56.100 -0.088 0.000 0.962 35 R CB -1.346 28.927 30.300 -0.045 0.000 0.856 35 R HN 0.580 nan 8.270 nan 0.000 0.433 36 T N -1.106 113.357 114.554 -0.153 0.000 2.849 36 T HA -0.118 4.233 4.350 0.001 0.000 0.270 36 T C 0.790 175.435 174.700 -0.092 0.000 1.066 36 T CA 0.740 62.758 62.100 -0.137 0.000 1.130 36 T CB -0.191 68.576 68.868 -0.168 0.000 0.864 36 T HN -0.049 nan 8.240 nan 0.000 0.481 37 Q N 2.893 122.631 119.800 -0.103 0.000 2.780 37 Q HA 0.274 4.614 4.340 0.001 0.000 0.234 37 Q C -0.228 175.753 176.000 -0.032 0.000 1.355 37 Q CA -0.361 55.413 55.803 -0.048 0.000 0.919 37 Q CB -1.120 27.598 28.738 -0.033 0.000 1.645 37 Q HN 0.451 nan 8.270 nan 0.000 0.568 38 N N 1.114 119.797 118.700 -0.028 0.000 2.315 38 N HA 0.072 4.812 4.740 0.001 0.000 0.270 38 N C 0.019 175.527 175.510 -0.004 0.000 1.329 38 N CA 1.022 54.061 53.050 -0.018 0.000 0.860 38 N CB 0.335 38.812 38.487 -0.018 0.000 1.095 38 N HN 0.613 nan 8.380 nan 0.000 0.487 39 G N 2.690 111.491 108.800 0.002 0.000 2.340 39 G HA2 0.179 4.139 3.960 0.001 0.000 0.299 39 G HA3 0.179 4.139 3.960 0.001 0.000 0.299 39 G C 0.103 175.015 174.900 0.019 0.000 1.291 39 G CA -0.465 44.642 45.100 0.013 0.000 0.841 39 G HN 0.352 nan 8.290 nan 0.000 0.500 40 R N 0.060 120.576 120.500 0.028 0.000 1.909 40 R HA 0.357 4.697 4.340 0.001 0.000 0.173 40 R C 2.679 179.013 176.300 0.057 0.000 1.536 40 R CA 0.886 57.007 56.100 0.034 0.000 1.352 40 R CB -1.572 28.747 30.300 0.031 0.000 0.888 40 R HN 0.748 nan 8.270 nan 0.000 0.503 41 S N 0.721 116.464 115.700 0.071 0.000 2.465 41 S HA -0.031 4.440 4.470 0.001 0.000 0.215 41 S C 0.239 174.962 174.600 0.206 0.000 1.438 41 S CA 0.213 58.483 58.200 0.116 0.000 1.223 41 S CB -0.213 63.050 63.200 0.105 0.000 0.636 41 S HN 0.331 nan 8.310 nan 0.000 0.421 42 F N 0.685 120.650 119.950 0.025 0.000 2.630 42 F HA 0.516 5.043 4.527 0.000 0.000 0.325 42 F C -1.027 174.798 175.800 0.042 0.000 1.184 42 F CA -0.440 57.588 58.000 0.047 0.000 1.011 42 F CB 1.396 40.411 39.000 0.026 0.000 1.268 42 F HN 0.639 nan 8.300 nan 0.000 0.480 43 Q N 4.697 124.328 119.800 -0.281 0.000 2.421 43 Q HA 0.401 4.741 4.340 0.001 0.000 0.280 43 Q C 0.442 176.130 176.000 -0.520 0.000 1.085 43 Q CA -1.094 54.547 55.803 -0.271 0.000 0.807 43 Q CB 2.767 31.430 28.738 -0.124 0.000 1.405 43 Q HN 0.792 nan 8.270 nan 0.000 0.419 44 R N 0.224 120.464 120.500 -0.432 0.000 2.152 44 R HA -0.016 4.324 4.340 0.001 0.000 0.232 44 R C -0.301 175.686 176.300 -0.521 0.000 1.117 44 R CA 1.165 56.949 56.100 -0.527 0.000 0.981 44 R CB 0.320 30.473 30.300 -0.244 0.000 0.870 44 R HN 0.489 nan 8.270 nan 0.000 0.451 45 T N 0.383 114.710 114.554 -0.379 0.000 2.977 45 T HA 0.509 4.859 4.350 0.001 0.000 0.346 45 T C -0.649 173.886 174.700 -0.276 0.000 1.140 45 T CA -0.499 61.407 62.100 -0.323 0.000 1.040 45 T CB 1.559 70.323 68.868 -0.174 0.000 1.046 45 T HN 0.316 nan 8.240 nan 0.000 0.494 46 G N 1.949 110.524 108.800 -0.375 0.000 2.719 46 G HA2 0.641 4.601 3.960 0.001 0.000 0.298 46 G HA3 0.641 4.601 3.960 0.001 0.000 0.298 46 G C -0.112 174.765 174.900 -0.038 0.000 1.433 46 G CA -0.476 44.553 45.100 -0.119 0.000 1.034 46 G HN 0.740 nan 8.290 nan 0.000 0.517 47 T N 0.560 115.120 114.554 0.011 0.000 0.541 47 T HA -0.301 4.049 4.350 0.001 0.000 0.774 47 T C 1.201 175.905 174.700 0.006 0.000 0.992 47 T CA 0.855 62.974 62.100 0.032 0.000 4.077 47 T CB -0.798 68.124 68.868 0.089 0.000 2.303 47 T HN 0.572 nan 8.240 nan 0.000 0.398 48 L N -0.171 121.066 121.223 0.024 0.000 2.433 48 L HA 0.326 4.667 4.340 0.001 0.000 0.200 48 L C 2.961 179.840 176.870 0.016 0.000 1.059 48 L CA 1.014 55.857 54.840 0.004 0.000 0.835 48 L CB -0.766 41.293 42.059 0.000 0.000 1.076 48 L HN 0.884 nan 8.230 nan 0.000 0.481 49 A N -0.071 122.775 122.820 0.044 0.000 1.969 49 A HA -0.228 4.092 4.320 0.001 0.000 0.218 49 A C 2.066 179.730 177.584 0.132 0.000 1.169 49 A CA 1.172 53.239 52.037 0.050 0.000 0.635 49 A CB -0.572 18.448 19.000 0.034 0.000 0.810 49 A HN 0.401 nan 8.150 nan 0.000 0.445 50 F N 1.022 120.952 119.950 -0.034 0.000 2.113 50 F HA -0.055 4.472 4.527 0.000 0.000 0.297 50 F C 2.153 177.945 175.800 -0.013 0.000 1.103 50 F CA 1.713 59.698 58.000 -0.024 0.000 1.248 50 F CB -0.691 38.276 39.000 -0.057 0.000 0.999 50 F HN 0.271 nan 8.300 nan 0.000 0.475 51 E N 0.494 120.646 120.200 -0.079 0.000 2.049 51 E HA -0.260 4.090 4.350 0.001 0.000 0.198 51 E C 2.478 179.023 176.600 -0.092 0.000 1.007 51 E CA 1.466 57.749 56.400 -0.194 0.000 0.809 51 E CB -0.380 29.234 29.700 -0.144 0.000 0.749 51 E HN 0.383 nan 8.360 nan 0.000 0.450 52 R N 0.071 120.518 120.500 -0.089 0.000 2.105 52 R HA -0.118 4.222 4.340 0.001 0.000 0.239 52 R C 2.465 178.643 176.300 -0.204 0.000 1.135 52 R CA 0.981 56.953 56.100 -0.212 0.000 0.967 52 R CB -0.189 30.004 30.300 -0.178 0.000 0.861 52 R HN 0.027 nan 8.270 nan 0.000 0.442 53 V N -0.309 119.614 119.914 0.016 0.000 2.244 53 V HA -0.266 3.854 4.120 0.001 0.000 0.244 53 V C 1.822 178.010 176.094 0.156 0.000 1.042 53 V CA 1.799 64.180 62.300 0.134 0.000 1.006 53 V CB -0.577 31.385 31.823 0.233 0.000 0.641 53 V HN 0.319 nan 8.190 nan 0.000 0.446 54 Y N 1.336 121.708 120.300 0.120 0.000 2.151 54 Y HA -0.298 4.252 4.550 0.001 0.000 0.284 54 Y C 2.580 178.485 175.900 0.009 0.000 1.166 54 Y CA 2.289 60.447 58.100 0.096 0.000 1.163 54 Y CB -0.796 37.684 38.460 0.034 0.000 0.974 54 Y HN 0.270 nan 8.280 nan 0.000 0.511 55 T N 0.610 115.097 114.554 -0.111 0.000 2.595 55 T HA -0.242 4.108 4.350 0.001 0.000 0.264 55 T C 2.156 176.759 174.700 -0.161 0.000 1.058 55 T CA 1.947 63.954 62.100 -0.155 0.000 1.166 55 T CB -1.041 67.731 68.868 -0.160 0.000 0.863 55 T HN 0.490 nan 8.240 nan 0.000 0.415 56 A N 2.594 125.282 122.820 -0.220 0.000 1.896 56 A HA -0.284 4.036 4.320 0.001 0.000 0.220 56 A C 2.225 179.649 177.584 -0.268 0.000 1.206 56 A CA 2.390 54.415 52.037 -0.019 0.000 0.647 56 A CB -1.098 17.972 19.000 0.116 0.000 0.828 56 A HN 0.673 nan 8.150 nan 0.000 0.455 57 N N -0.915 117.558 118.700 -0.378 0.000 2.106 57 N HA -0.219 4.521 4.740 0.001 0.000 0.188 57 N C 1.754 177.117 175.510 -0.245 0.000 1.029 57 N CA 1.746 54.538 53.050 -0.430 0.000 0.848 57 N CB -0.276 38.033 38.487 -0.297 0.000 1.007 57 N HN 0.434 nan 8.380 nan 0.000 0.423 58 Q N 0.625 120.241 119.800 -0.307 0.000 2.541 58 Q HA 0.031 4.371 4.340 0.001 0.000 0.215 58 Q C 0.503 176.482 176.000 -0.035 0.000 0.977 58 Q CA 0.966 56.613 55.803 -0.260 0.000 0.934 58 Q CB -0.161 28.217 28.738 -0.600 0.000 0.988 58 Q HN 0.409 nan 8.270 nan 0.000 0.521 59 N N -2.105 116.595 118.700 0.000 0.000 2.432 59 N HA 0.018 4.758 4.740 0.001 0.000 0.174 59 N C 0.789 176.429 175.510 0.217 0.000 1.037 59 N CA 0.865 54.013 53.050 0.162 0.000 0.892 59 N CB -0.145 38.398 38.487 0.094 0.000 1.049 59 N HN 0.275 nan 8.380 nan 0.000 0.442 60 C N -0.323 119.010 119.300 0.055 0.000 2.514 60 C HA 0.231 4.691 4.460 0.001 0.000 0.271 60 C C 2.500 177.468 174.990 -0.038 0.000 1.399 60 C CA -0.191 58.799 59.018 -0.047 0.000 1.765 60 C CB -0.766 26.865 27.740 -0.182 0.000 1.893 60 C HN 0.146 nan 8.230 nan 0.000 0.531 61 V N 2.024 121.937 119.914 -0.002 0.000 2.548 61 V HA -0.130 3.991 4.120 0.001 0.000 0.249 61 V C 1.819 177.996 176.094 0.139 0.000 1.055 61 V CA 2.071 64.394 62.300 0.038 0.000 1.065 61 V CB -0.524 31.310 31.823 0.019 0.000 0.681 61 V HN 0.474 nan 8.190 nan 0.000 0.462 62 D N 0.320 120.826 120.400 0.177 0.000 2.347 62 D HA 0.034 4.674 4.640 0.001 0.000 0.215 62 D C 1.918 178.398 176.300 0.299 0.000 0.976 62 D CA 1.133 55.266 54.000 0.221 0.000 0.884 62 D CB -0.036 40.906 40.800 0.235 0.000 0.915 62 D HN 0.461 nan 8.370 nan 0.000 0.526 63 A N 0.382 123.408 122.820 0.344 0.000 1.849 63 A HA -0.128 4.192 4.320 0.001 0.000 0.214 63 A C 1.898 179.724 177.584 0.404 0.000 1.269 63 A CA 0.528 52.831 52.037 0.443 0.000 0.605 63 A CB -1.217 17.799 19.000 0.028 0.000 0.937 63 A HN 0.077 nan 8.150 nan 0.000 0.461 64 Y N 1.425 121.829 120.300 0.173 0.000 2.130 64 Y HA -0.313 4.237 4.550 0.000 0.000 0.245 64 Y C -0.331 175.676 175.900 0.177 0.000 1.287 64 Y CA 3.096 61.331 58.100 0.224 0.000 1.047 64 Y CB -1.673 36.850 38.460 0.105 0.000 0.849 64 Y HN 0.276 nan 8.280 nan 0.000 0.517 65 P HA -0.182 nan 4.420 nan 0.000 0.212 65 P C 1.546 178.857 177.300 0.019 0.000 1.178 65 P CA 3.206 66.314 63.100 0.013 0.000 0.915 65 P CB -0.519 31.224 31.700 0.073 0.000 0.788 66 T N -0.823 113.803 114.554 0.121 0.000 2.849 66 T HA -0.185 4.166 4.350 0.001 0.000 0.270 66 T C 1.570 176.351 174.700 0.135 0.000 1.066 66 T CA 1.345 63.525 62.100 0.133 0.000 1.130 66 T CB -0.978 68.003 68.868 0.187 0.000 0.864 66 T HN 0.089 nan 8.240 nan 0.000 0.481 67 F N 1.863 121.800 119.950 -0.021 0.000 2.118 67 F HA 0.155 4.683 4.527 0.000 0.000 0.293 67 F C 1.824 177.494 175.800 -0.217 0.000 1.102 67 F CA 0.375 58.253 58.000 -0.204 0.000 1.247 67 F CB -0.829 37.920 39.000 -0.418 0.000 1.017 67 F HN -0.064 nan 8.300 nan 0.000 0.475 68 L N 1.173 121.943 121.223 -0.755 0.000 2.081 68 L HA -0.156 4.185 4.340 0.001 0.000 0.212 68 L C 2.691 179.381 176.870 -0.300 0.000 1.080 68 L CA 1.747 56.147 54.840 -0.733 0.000 0.754 68 L CB -2.053 39.657 42.059 -0.582 0.000 0.893 68 L HN 0.373 nan 8.230 nan 0.000 0.433 69 A N -0.348 122.352 122.820 -0.199 0.000 1.842 69 A HA -0.239 4.081 4.320 0.001 0.000 0.217 69 A C 2.341 179.876 177.584 -0.082 0.000 1.206 69 A CA 3.173 55.157 52.037 -0.089 0.000 0.630 69 A CB -1.258 17.722 19.000 -0.032 0.000 0.839 69 A HN 0.341 nan 8.150 nan 0.000 0.447 70 V N -1.638 118.225 119.914 -0.085 0.000 2.343 70 V HA -0.223 3.897 4.120 0.001 0.000 0.247 70 V C 2.304 178.285 176.094 -0.188 0.000 1.051 70 V CA 1.887 64.137 62.300 -0.084 0.000 1.036 70 V CB -1.234 30.594 31.823 0.009 0.000 0.654 70 V HN 0.524 nan 8.190 nan 0.000 0.451 71 L N -0.968 120.051 121.223 -0.341 0.000 1.997 71 L HA -0.227 4.114 4.340 0.001 0.000 0.216 71 L C 2.436 179.013 176.870 -0.487 0.000 1.074 71 L CA 3.066 57.605 54.840 -0.503 0.000 0.763 71 L CB -0.489 41.037 42.059 -0.889 0.000 0.890 71 L HN 0.508 nan 8.230 nan 0.000 0.434 72 W N 0.097 121.217 121.300 -0.299 0.000 2.452 72 W HA -0.132 4.529 4.660 0.000 0.000 0.313 72 W C 3.125 179.533 176.519 -0.184 0.000 1.176 72 W CA 1.503 58.715 57.345 -0.223 0.000 1.350 72 W CB -0.968 28.362 29.460 -0.217 0.000 1.148 72 W HN 0.322 nan 8.180 nan 0.000 0.498 73 S N 0.481 116.205 115.700 0.041 0.000 2.402 73 S HA -0.248 4.222 4.470 0.001 0.000 0.233 73 S C 1.874 176.416 174.600 -0.098 0.000 1.030 73 S CA 1.542 59.719 58.200 -0.038 0.000 1.003 73 S CB -1.016 62.142 63.200 -0.071 0.000 0.813 73 S HN 0.174 nan 8.310 nan 0.000 0.477 74 A N 1.737 124.471 122.820 -0.144 0.000 1.898 74 A HA 0.357 4.678 4.320 0.001 0.000 0.214 74 A C 2.406 179.887 177.584 -0.172 0.000 1.183 74 A CA 1.174 53.100 52.037 -0.184 0.000 0.622 74 A CB -1.569 17.279 19.000 -0.254 0.000 0.824 74 A HN 0.664 nan 8.150 nan 0.000 0.444 75 G N -0.971 107.710 108.800 -0.197 0.000 2.509 75 G HA2 0.067 4.028 3.960 0.001 0.000 0.218 75 G HA3 0.067 4.028 3.960 0.001 0.000 0.218 75 G C 1.204 176.042 174.900 -0.104 0.000 1.124 75 G CA 0.894 45.878 45.100 -0.194 0.000 0.776 75 G HN 0.323 nan 8.290 nan 0.000 0.547 76 L N -0.524 120.664 121.223 -0.058 0.000 2.286 76 L HA 0.337 4.678 4.340 0.001 0.000 0.203 76 L C 2.370 179.203 176.870 -0.061 0.000 1.068 76 L CA 0.631 55.454 54.840 -0.029 0.000 0.811 76 L CB -0.937 41.130 42.059 0.012 0.000 0.989 76 L HN 0.067 nan 8.230 nan 0.000 0.467 77 L N -1.483 119.694 121.223 -0.076 0.000 2.418 77 L HA 0.044 4.385 4.340 0.001 0.000 0.218 77 L C 0.621 177.448 176.870 -0.071 0.000 1.125 77 L CA 0.534 55.323 54.840 -0.086 0.000 0.835 77 L CB -0.479 41.521 42.059 -0.097 0.000 0.953 77 L HN 0.293 nan 8.230 nan 0.000 0.454 78 C N -0.503 118.755 119.300 -0.070 0.000 3.044 78 C HA 0.490 4.950 4.460 0.001 0.000 0.382 78 C C 0.070 175.030 174.990 -0.050 0.000 1.071 78 C CA -1.000 57.990 59.018 -0.047 0.000 1.296 78 C CB -0.653 27.068 27.740 -0.032 0.000 1.730 78 C HN 0.327 nan 8.230 nan 0.000 0.513 79 S N 3.311 118.989 115.700 -0.037 0.000 3.564 79 S HA -0.179 4.292 4.470 0.001 0.000 0.823 79 S C 1.079 175.644 174.600 -0.058 0.000 1.040 79 S CA 1.254 59.434 58.200 -0.033 0.000 1.205 79 S CB 0.151 63.347 63.200 -0.007 0.000 1.330 79 S HN 1.136 nan 8.310 nan 0.000 0.379 80 Q N 4.319 124.082 119.800 -0.061 0.000 2.172 80 Q HA -0.067 4.273 4.340 0.001 0.000 0.200 80 Q C 1.782 177.735 176.000 -0.079 0.000 0.964 80 Q CA 2.044 57.791 55.803 -0.093 0.000 0.855 80 Q CB -0.283 28.402 28.738 -0.087 0.000 0.918 80 Q HN 0.711 nan 8.270 nan 0.000 0.444 81 V N 2.170 122.062 119.914 -0.035 0.000 2.307 81 V HA -0.145 3.975 4.120 0.001 0.000 0.245 81 V C -0.553 175.563 176.094 0.036 0.000 1.045 81 V CA 1.991 64.289 62.300 -0.003 0.000 1.024 81 V CB -1.470 30.356 31.823 0.004 0.000 0.651 81 V HN 0.329 nan 8.190 nan 0.000 0.449 82 P HA -0.075 nan 4.420 nan 0.000 0.217 82 P C 1.656 179.001 177.300 0.074 0.000 1.151 82 P CA 1.810 64.972 63.100 0.104 0.000 0.828 82 P CB -0.118 31.656 31.700 0.124 0.000 0.788 83 A N 0.343 123.122 122.820 -0.068 0.000 1.855 83 A HA -0.080 4.240 4.320 0.001 0.000 0.215 83 A C 2.362 179.863 177.584 -0.139 0.000 1.191 83 A CA 2.115 54.041 52.037 -0.185 0.000 0.613 83 A CB -1.645 17.209 19.000 -0.242 0.000 0.829 83 A HN 0.174 nan 8.150 nan 0.000 0.442 84 A N -1.250 121.496 122.820 -0.124 0.000 1.940 84 A HA -0.098 4.222 4.320 0.001 0.000 0.219 84 A C 2.073 179.645 177.584 -0.020 0.000 1.176 84 A CA 1.762 53.722 52.037 -0.127 0.000 0.631 84 A CB -0.716 18.215 19.000 -0.114 0.000 0.814 84 A HN 0.746 nan 8.150 nan 0.000 0.446 85 F N 0.797 120.711 119.950 -0.061 0.000 2.163 85 F HA 0.069 4.597 4.527 0.001 0.000 0.297 85 F C 2.474 178.279 175.800 0.009 0.000 1.094 85 F CA 0.936 58.922 58.000 -0.023 0.000 1.290 85 F CB -0.478 38.534 39.000 0.019 0.000 1.017 85 F HN 0.249 nan 8.300 nan 0.000 0.483 86 A N 0.618 123.620 122.820 0.304 0.000 1.865 86 A HA -0.126 4.194 4.320 0.001 0.000 0.217 86 A C 2.508 180.149 177.584 0.095 0.000 1.191 86 A CA 1.930 54.123 52.037 0.260 0.000 0.623 86 A CB -1.875 17.216 19.000 0.153 0.000 0.826 86 A HN 0.513 nan 8.150 nan 0.000 0.444 87 G N -0.603 108.234 108.800 0.062 0.000 2.432 87 G HA2 -0.024 3.937 3.960 0.001 0.000 0.219 87 G HA3 -0.024 3.937 3.960 0.001 0.000 0.219 87 G C 0.946 175.883 174.900 0.061 0.000 1.135 87 G CA 0.735 45.955 45.100 0.200 0.000 0.767 87 G HN 0.436 nan 8.290 nan 0.000 0.550 91 L N 0.883 122.045 121.223 -0.103 0.000 2.187 91 L HA -0.127 4.213 4.340 0.001 0.000 0.213 91 L C 1.916 178.847 176.870 0.101 0.000 1.100 91 L CA 1.783 56.586 54.840 -0.062 0.000 0.765 91 L CB -1.304 40.742 42.059 -0.023 0.000 0.904 91 L HN 0.341 nan 8.230 nan 0.000 0.437 92 F N -0.822 119.076 119.950 -0.086 0.000 2.149 92 F HA -0.059 4.469 4.527 0.000 0.000 0.294 92 F C 2.463 178.224 175.800 -0.065 0.000 1.095 92 F CA 0.894 58.863 58.000 -0.051 0.000 1.276 92 F CB -1.333 37.639 39.000 -0.046 0.000 1.023 92 F HN -0.107 nan 8.300 nan 0.000 0.480 93 V N 0.172 120.137 119.914 0.085 0.000 2.392 93 V HA -0.267 3.853 4.120 0.001 0.000 0.249 93 V C 2.568 178.650 176.094 -0.020 0.000 1.059 93 V CA 1.604 63.904 62.300 -0.000 0.000 1.051 93 V CB -0.845 30.936 31.823 -0.071 0.000 0.658 93 V HN 0.231 nan 8.190 nan 0.000 0.455 94 R N -0.200 120.205 120.500 -0.158 0.000 2.080 94 R HA -0.212 4.128 4.340 0.001 0.000 0.236 94 R C 2.513 178.926 176.300 0.188 0.000 1.137 94 R CA 2.068 58.117 56.100 -0.085 0.000 0.943 94 R CB -0.480 29.648 30.300 -0.286 0.000 0.846 94 R HN 0.488 nan 8.270 nan 0.000 0.431 95 Q N 1.143 121.066 119.800 0.205 0.000 2.045 95 Q HA -0.187 4.153 4.340 0.001 0.000 0.206 95 Q C 1.793 177.824 176.000 0.052 0.000 0.991 95 Q CA 1.931 57.840 55.803 0.177 0.000 0.851 95 Q CB -0.174 28.651 28.738 0.147 0.000 0.911 95 Q HN -0.013 nan 8.270 nan 0.000 0.418 96 K N -0.655 119.781 120.400 0.060 0.000 2.063 96 K HA -0.144 4.176 4.320 0.001 0.000 0.208 96 K C 1.915 178.569 176.600 0.090 0.000 1.048 96 K CA 1.412 57.722 56.287 0.039 0.000 0.928 96 K CB -0.944 31.580 32.500 0.041 0.000 0.713 96 K HN 0.366 nan 8.250 nan 0.000 0.442 97 Y N 0.421 120.722 120.300 0.001 0.000 2.109 97 Y HA -0.179 4.372 4.550 0.000 0.000 0.285 97 Y C 2.039 177.983 175.900 0.074 0.000 1.131 97 Y CA 1.089 59.191 58.100 0.003 0.000 1.121 97 Y CB -0.980 37.482 38.460 0.003 0.000 0.987 97 Y HN 0.077 nan 8.280 nan 0.000 0.495 98 F N 0.446 120.137 119.950 -0.432 0.000 2.120 98 F HA -0.215 4.312 4.527 0.000 0.000 0.300 98 F C 2.327 177.885 175.800 -0.404 0.000 1.095 98 F CA 1.704 59.343 58.000 -0.602 0.000 1.249 98 F CB -1.197 37.341 39.000 -0.771 0.000 0.995 98 F HN 0.003 nan 8.300 nan 0.000 0.480 99 V N 0.265 119.928 119.914 -0.419 0.000 2.307 99 V HA -0.191 3.929 4.120 0.001 0.000 0.245 99 V C 2.681 178.656 176.094 -0.198 0.000 1.045 99 V CA 2.032 64.074 62.300 -0.430 0.000 1.024 99 V CB -1.346 30.310 31.823 -0.279 0.000 0.651 99 V HN 0.509 nan 8.190 nan 0.000 0.449 100 G N -2.180 106.581 108.800 -0.065 0.000 2.559 100 G HA2 -0.202 3.758 3.960 0.001 0.000 0.216 100 G HA3 -0.202 3.758 3.960 0.001 0.000 0.216 100 G C 0.608 175.573 174.900 0.109 0.000 1.126 100 G CA 0.097 45.211 45.100 0.023 0.000 0.778 100 G HN 0.452 nan 8.290 nan 0.000 0.543 101 Y N 1.020 121.265 120.300 -0.092 0.000 2.452 101 Y HA 0.343 4.893 4.550 0.000 0.000 0.348 101 Y C 1.058 176.911 175.900 -0.078 0.000 0.985 101 Y CA -1.263 56.796 58.100 -0.069 0.000 1.214 101 Y CB 0.545 38.904 38.460 -0.167 0.000 1.136 101 Y HN 0.328 nan 8.280 nan 0.000 0.523 102 L N 3.210 124.493 121.223 0.100 0.000 4.110 102 L HA -0.241 4.099 4.340 0.001 0.000 0.404 102 L C 1.178 178.032 176.870 -0.028 0.000 0.763 102 L CA 1.838 56.658 54.840 -0.034 0.000 2.413 102 L CB -1.656 40.324 42.059 -0.133 0.000 1.244 102 L HN 0.550 nan 8.230 nan 0.000 0.614 103 G N -0.600 108.182 108.800 -0.031 0.000 2.421 103 G HA2 -0.028 3.933 3.960 0.001 0.000 0.217 103 G HA3 -0.028 3.933 3.960 0.001 0.000 0.217 103 G C 1.215 176.104 174.900 -0.019 0.000 1.143 103 G CA 0.915 45.987 45.100 -0.047 0.000 0.784 103 G HN 0.565 nan 8.290 nan 0.000 0.541 104 E N -0.054 120.148 120.200 0.004 0.000 2.434 104 E HA 0.044 4.394 4.350 0.001 0.000 0.207 104 E C 0.807 177.419 176.600 0.020 0.000 0.929 104 E CA 0.108 56.514 56.400 0.010 0.000 1.001 104 E CB 0.176 29.884 29.700 0.015 0.000 1.016 104 E HN 0.654 nan 8.360 nan 0.000 0.502 105 R N 0.957 121.477 120.500 0.033 0.000 3.322 105 R HA -0.140 4.200 4.340 0.001 0.000 0.253 105 R C -0.640 175.682 176.300 0.038 0.000 0.987 105 R CA 0.903 57.026 56.100 0.038 0.000 0.666 105 R CB -3.081 27.231 30.300 0.019 0.000 1.072 105 R HN -0.093 nan 8.270 nan 0.000 0.447 106 T N 0.226 114.808 114.554 0.047 0.000 2.940 106 T HA 0.269 4.620 4.350 0.001 0.000 0.288 106 T C 0.054 174.779 174.700 0.043 0.000 1.045 106 T CA -0.736 61.386 62.100 0.036 0.000 1.018 106 T CB 1.767 70.651 68.868 0.027 0.000 1.151 106 T HN 0.249 nan 8.240 nan 0.000 0.529 107 Q N 1.263 121.081 119.800 0.031 0.000 2.823 107 Q HA 0.365 4.705 4.340 0.001 0.000 0.370 107 Q C -0.245 175.768 176.000 0.021 0.000 1.110 107 Q CA -0.225 55.595 55.803 0.029 0.000 0.990 107 Q CB -0.787 27.965 28.738 0.024 0.000 1.383 107 Q HN 0.677 nan 8.270 nan 0.000 0.430 108 S N -2.524 113.189 115.700 0.022 0.000 3.728 108 S HA 0.533 5.003 4.470 0.001 0.000 0.253 108 S C 0.705 175.312 174.600 0.012 0.000 1.032 108 S CA -0.028 58.178 58.200 0.010 0.000 1.323 108 S CB 0.222 63.427 63.200 0.009 0.000 1.223 108 S HN 0.370 nan 8.310 nan 0.000 0.728 109 T N 1.909 116.464 114.554 0.001 0.000 12.383 109 T HA -0.195 4.155 4.350 0.001 0.000 0.419 109 T C -1.973 172.685 174.700 -0.070 0.000 1.441 109 T CA 1.872 63.967 62.100 -0.007 0.000 2.385 109 T CB -3.374 65.522 68.868 0.046 0.000 2.852 109 T HN 0.690 nan 8.240 nan 0.000 0.818 110 P HA 0.422 nan 4.420 nan 0.000 0.270 110 P C 0.328 177.515 177.300 -0.189 0.000 1.221 110 P CA 0.982 63.990 63.100 -0.154 0.000 0.788 110 P CB 0.160 31.915 31.700 0.092 0.000 0.904 111 G N -0.422 108.212 108.800 -0.276 0.000 2.350 111 G HA2 0.229 4.189 3.960 0.001 0.000 0.305 111 G HA3 0.229 4.189 3.960 0.001 0.000 0.305 111 G C -1.863 172.890 174.900 -0.244 0.000 1.479 111 G CA -0.746 44.261 45.100 -0.156 0.000 0.949 111 G HN 0.315 nan 8.290 nan 0.000 0.651 112 Y N 0.662 120.885 120.300 -0.127 0.000 2.722 112 Y HA 0.493 5.043 4.550 0.001 0.000 0.314 112 Y C 1.519 177.294 175.900 -0.208 0.000 1.008 112 Y CA -0.265 57.804 58.100 -0.052 0.000 1.294 112 Y CB 0.179 38.652 38.460 0.023 0.000 1.231 112 Y HN 0.441 nan 8.280 nan 0.000 0.558 113 I N -1.457 118.922 120.570 -0.318 0.000 3.570 113 I HA 0.042 4.212 4.170 0.001 0.000 0.270 113 I C 0.388 175.848 176.117 -1.095 0.000 1.162 113 I CA -0.087 60.877 61.300 -0.560 0.000 1.413 113 I CB 0.158 37.940 38.000 -0.363 0.000 1.437 113 I HN 0.114 nan 8.210 nan 0.000 0.457 114 F N 1.261 120.956 119.950 -0.426 0.000 2.089 114 F HA -0.252 4.276 4.527 0.001 0.000 0.296 114 F C 0.688 176.371 175.800 -0.195 0.000 0.129 114 F CA -0.622 57.132 58.000 -0.410 0.000 0.853 114 F CB -2.152 36.666 39.000 -0.304 0.000 3.845 114 F HN 0.077 nan 8.300 nan 0.000 0.279 115 G N 1.583 110.622 108.800 0.399 0.000 2.097 115 G HA2 0.275 4.235 3.960 0.001 0.000 0.256 115 G HA3 0.275 4.235 3.960 0.001 0.000 0.256 115 G C 0.527 175.552 174.900 0.207 0.000 1.082 115 G CA 0.038 45.294 45.100 0.260 0.000 0.956 115 G HN 1.147 nan 8.290 nan 0.000 0.420 116 K N 1.753 122.194 120.400 0.070 0.000 2.286 116 K HA 0.083 4.404 4.320 0.001 0.000 0.203 116 K C 2.173 178.827 176.600 0.090 0.000 1.078 116 K CA 0.117 56.417 56.287 0.022 0.000 0.957 116 K CB 0.082 32.549 32.500 -0.056 0.000 1.018 116 K HN 0.447 nan 8.250 nan 0.000 0.484 117 R N 0.910 121.470 120.500 0.100 0.000 2.193 117 R HA 0.157 4.497 4.340 0.001 0.000 0.213 117 R C 2.073 178.508 176.300 0.226 0.000 1.055 117 R CA 0.748 56.925 56.100 0.128 0.000 0.995 117 R CB -0.536 29.818 30.300 0.090 0.000 0.893 117 R HN 0.152 nan 8.270 nan 0.000 0.459 118 I N 2.405 123.130 120.570 0.258 0.000 2.252 118 I HA -0.203 3.967 4.170 0.001 0.000 0.245 118 I C 2.481 178.794 176.117 0.326 0.000 1.102 118 I CA 1.273 62.779 61.300 0.343 0.000 1.385 118 I CB -0.177 38.051 38.000 0.380 0.000 1.064 118 I HN 0.278 nan 8.210 nan 0.000 0.414 119 I N -0.780 119.970 120.570 0.300 0.000 2.716 119 I HA -0.165 4.005 4.170 0.001 0.000 0.259 119 I C 2.271 178.517 176.117 0.216 0.000 1.172 119 I CA 1.164 62.607 61.300 0.238 0.000 1.478 119 I CB -1.000 37.157 38.000 0.262 0.000 1.104 119 I HN 0.181 nan 8.210 nan 0.000 0.439 120 L N 1.038 122.379 121.223 0.197 0.000 2.046 120 L HA -0.217 4.123 4.340 0.001 0.000 0.208 120 L C 2.642 179.696 176.870 0.307 0.000 1.077 120 L CA 2.129 57.069 54.840 0.167 0.000 0.747 120 L CB -0.943 41.178 42.059 0.103 0.000 0.896 120 L HN 0.286 nan 8.230 nan 0.000 0.432 121 F N 0.601 120.634 119.950 0.140 0.000 2.075 121 F HA -0.230 4.297 4.527 0.000 0.000 0.297 121 F C 2.277 178.159 175.800 0.136 0.000 1.113 121 F CA 1.278 59.355 58.000 0.128 0.000 1.218 121 F CB -0.853 38.214 39.000 0.112 0.000 0.984 121 F HN 0.004 nan 8.300 nan 0.000 0.472 122 L N -0.023 121.107 121.223 -0.154 0.000 2.043 122 L HA -0.250 4.090 4.340 0.001 0.000 0.212 122 L C 2.480 179.303 176.870 -0.079 0.000 1.075 122 L CA 1.861 56.526 54.840 -0.293 0.000 0.752 122 L CB -1.967 40.016 42.059 -0.128 0.000 0.891 122 L HN 0.342 nan 8.230 nan 0.000 0.432 123 F N -0.328 119.590 119.950 -0.053 0.000 2.102 123 F HA -0.163 4.364 4.527 0.001 0.000 0.298 123 F C 1.430 177.225 175.800 -0.009 0.000 1.105 123 F CA 0.425 58.413 58.000 -0.019 0.000 1.239 123 F CB -0.060 38.951 39.000 0.019 0.000 0.991 123 F HN -0.080 nan 8.300 nan 0.000 0.474 127 V N 2.876 122.581 119.914 -0.348 0.000 3.241 127 V HA 0.102 4.223 4.120 0.001 0.000 0.269 127 V C 1.815 177.854 176.094 -0.091 0.000 1.151 127 V CA 1.910 64.043 62.300 -0.278 0.000 1.158 127 V CB -0.650 30.969 31.823 -0.340 0.000 0.764 127 V HN 0.576 nan 8.190 nan 0.000 0.508 128 A N 0.246 123.037 122.820 -0.047 0.000 1.858 128 A HA 0.186 4.507 4.320 0.001 0.000 0.215 128 A C 2.394 180.040 177.584 0.103 0.000 1.320 128 A CA 1.126 53.201 52.037 0.062 0.000 0.601 128 A CB -1.618 17.414 19.000 0.052 0.000 0.976 128 A HN 0.557 nan 8.150 nan 0.000 0.470 129 G N -0.152 108.661 108.800 0.021 0.000 2.503 129 G HA2 -0.252 3.708 3.960 0.001 0.000 0.221 129 G HA3 -0.252 3.708 3.960 0.001 0.000 0.221 129 G C 1.410 176.294 174.900 -0.027 0.000 1.131 129 G CA 1.169 46.265 45.100 -0.007 0.000 0.756 129 G HN 0.355 nan 8.290 nan 0.000 0.572 130 I N 0.217 120.748 120.570 -0.065 0.000 2.335 130 I HA -0.123 4.047 4.170 0.001 0.000 0.251 130 I C 2.313 178.274 176.117 -0.261 0.000 1.129 130 I CA 1.302 62.515 61.300 -0.144 0.000 1.402 130 I CB -0.491 37.401 38.000 -0.180 0.000 1.069 130 I HN 0.348 nan 8.210 nan 0.000 0.424 131 F N 1.861 121.651 119.950 -0.267 0.000 2.274 131 F HA -0.046 4.482 4.527 0.000 0.000 0.288 131 F C 2.211 177.914 175.800 -0.161 0.000 1.069 131 F CA 1.162 59.001 58.000 -0.268 0.000 1.343 131 F CB -0.996 37.910 39.000 -0.156 0.000 1.089 131 F HN 0.100 nan 8.300 nan 0.000 0.517 132 N N 0.222 118.586 118.700 -0.560 0.000 2.334 132 N HA -0.304 4.437 4.740 0.001 0.000 0.187 132 N C 1.902 177.229 175.510 -0.304 0.000 1.016 132 N CA 1.665 54.349 53.050 -0.610 0.000 0.879 132 N CB -0.889 37.510 38.487 -0.147 0.000 0.965 132 N HN 0.572 nan 8.380 nan 0.000 0.438 133 Y N 1.246 121.353 120.300 -0.321 0.000 2.163 133 Y HA -0.145 4.405 4.550 0.001 0.000 0.288 133 Y C 1.623 177.481 175.900 -0.070 0.000 1.136 133 Y CA 1.064 59.057 58.100 -0.177 0.000 1.147 133 Y CB -1.175 37.173 38.460 -0.187 0.000 0.987 133 Y HN -0.058 nan 8.280 nan 0.000 0.509 134 Y N 0.607 120.588 120.300 -0.531 0.000 2.465 134 Y HA -0.204 4.346 4.550 0.000 0.000 0.289 134 Y C 2.512 178.013 175.900 -0.666 0.000 1.150 134 Y CA 0.650 58.303 58.100 -0.746 0.000 1.293 134 Y CB -0.867 37.161 38.460 -0.720 0.000 0.977 134 Y HN 0.250 nan 8.280 nan 0.000 0.556 135 L N -1.081 119.904 121.223 -0.396 0.000 2.068 135 L HA -0.156 4.185 4.340 0.001 0.000 0.204 135 L C 2.177 179.005 176.870 -0.071 0.000 1.076 135 L CA 1.027 55.635 54.840 -0.386 0.000 0.753 135 L CB -0.566 41.249 42.059 -0.407 0.000 0.910 135 L HN 0.096 nan 8.230 nan 0.000 0.439 136 I N -0.742 119.850 120.570 0.037 0.000 2.454 136 I HA -0.306 3.864 4.170 0.001 0.000 0.254 136 I C 2.462 178.760 176.117 0.300 0.000 1.156 136 I CA 1.086 62.487 61.300 0.167 0.000 1.433 136 I CB -0.292 37.810 38.000 0.171 0.000 1.082 136 I HN 0.195 nan 8.210 nan 0.000 0.432 137 F N 1.484 121.501 119.950 0.111 0.000 2.128 137 F HA -0.133 4.394 4.527 0.000 0.000 0.295 137 F C 2.039 178.016 175.800 0.294 0.000 1.100 137 F CA 1.393 59.474 58.000 0.136 0.000 1.260 137 F CB -0.410 38.469 39.000 -0.201 0.000 1.009 137 F HN -0.107 nan 8.300 nan 0.000 0.476 138 F N -0.514 119.320 119.950 -0.194 0.000 2.148 138 F HA 0.024 4.551 4.527 0.000 0.000 0.285 138 F C 2.331 178.280 175.800 0.248 0.000 1.092 138 F CA 0.884 58.775 58.000 -0.182 0.000 1.218 138 F CB -1.599 37.273 39.000 -0.214 0.000 1.059 138 F HN -0.125 nan 8.300 nan 0.000 0.490 139 F N 0.221 120.249 119.950 0.131 0.000 2.473 139 F HA 0.242 4.769 4.527 0.000 0.000 0.294 139 F C 2.600 178.437 175.800 0.061 0.000 1.103 139 F CA 0.384 58.423 58.000 0.064 0.000 1.442 139 F CB -2.058 36.975 39.000 0.055 0.000 1.097 139 F HN -0.002 nan 8.300 nan 0.000 0.547 140 G N -0.642 108.316 108.800 0.264 0.000 2.568 140 G HA2 -0.263 3.697 3.960 0.001 0.000 0.220 140 G HA3 -0.263 3.697 3.960 0.001 0.000 0.220 140 G C 1.559 176.542 174.900 0.138 0.000 1.104 140 G CA 1.416 46.620 45.100 0.173 0.000 0.738 140 G HN 0.433 nan 8.290 nan 0.000 0.574 141 S N -0.395 115.390 115.700 0.141 0.000 2.650 141 S HA 0.202 4.673 4.470 0.001 0.000 0.240 141 S C -0.443 174.186 174.600 0.048 0.000 1.007 141 S CA -0.531 57.722 58.200 0.088 0.000 0.984 141 S CB 0.372 63.629 63.200 0.095 0.000 0.910 141 S HN 0.095 nan 8.310 nan 0.000 0.509 142 D N 1.892 122.331 120.400 0.065 0.000 2.317 142 D HA 0.453 5.093 4.640 0.001 0.000 0.234 142 D C -1.261 175.085 176.300 0.076 0.000 1.112 142 D CA 0.034 54.029 54.000 -0.008 0.000 0.840 142 D CB 0.824 41.570 40.800 -0.090 0.000 1.078 142 D HN 0.301 nan 8.370 nan 0.000 0.486 143 F N 0.849 120.662 119.950 -0.227 0.000 2.581 143 F HA 0.173 4.700 4.527 0.001 0.000 0.311 143 F C -0.139 175.486 175.800 -0.292 0.000 1.113 143 F CA -0.802 57.074 58.000 -0.207 0.000 0.935 143 F CB 2.040 40.946 39.000 -0.157 0.000 1.232 143 F HN 0.074 nan 8.300 nan 0.000 0.445 144 E N 3.471 123.321 120.200 -0.583 0.000 2.464 144 E HA 0.161 4.511 4.350 0.001 0.000 0.260 144 E C -0.253 176.235 176.600 -0.185 0.000 1.318 144 E CA -0.064 56.132 56.400 -0.340 0.000 1.571 144 E CB -0.022 29.504 29.700 -0.291 0.000 1.525 144 E HN 0.428 nan 8.360 nan 0.000 0.449 145 N N 0.045 118.758 118.700 0.021 0.000 2.270 145 N HA 0.003 4.744 4.740 0.001 0.000 0.198 145 N C 0.268 175.988 175.510 0.350 0.000 1.117 145 N CA 0.231 53.400 53.050 0.199 0.000 0.845 145 N CB 0.243 38.930 38.487 0.334 0.000 0.980 145 N HN 0.319 nan 8.380 nan 0.000 0.486 146 Y N 0.247 120.551 120.300 0.006 0.000 2.500 146 Y HA 0.289 4.840 4.550 0.000 0.000 0.270 146 Y C 1.781 177.669 175.900 -0.020 0.000 1.134 146 Y CA -0.499 57.601 58.100 -0.001 0.000 1.293 146 Y CB -0.026 38.431 38.460 -0.004 0.000 1.063 146 Y HN 0.040 nan 8.280 nan 0.000 0.534 147 I N -0.177 120.466 120.570 0.122 0.000 3.564 147 I HA 0.005 4.175 4.170 0.001 0.000 0.294 147 I C 0.968 177.106 176.117 0.034 0.000 1.289 147 I CA -0.055 61.271 61.300 0.043 0.000 1.325 147 I CB -0.497 37.500 38.000 -0.006 0.000 1.039 147 I HN -0.006 nan 8.210 nan 0.000 0.474 148 A N 1.636 124.491 122.820 0.059 0.000 2.505 148 A HA 0.288 4.608 4.320 0.001 0.000 0.271 148 A C 0.412 178.007 177.584 0.018 0.000 1.112 148 A CA 0.605 52.667 52.037 0.041 0.000 0.781 148 A CB -0.359 18.678 19.000 0.063 0.000 1.059 148 A HN 0.241 nan 8.150 nan 0.000 0.508 149 T N 0.000 114.559 114.554 0.009 0.000 3.816 149 T HA 0.000 4.350 4.350 0.001 0.000 0.228 149 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 149 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 149 T HN 0.000 nan 8.240 nan 0.000 0.658