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 2hmt_1_A DATA FIRST_RESID 6 DATA SEQUENCE NKQFAVIGLG RFGGSIVKEL HRMGHEVLAV DINEEKVNAY ASYATHAVIA DATA SEQUENCE NATEENELLS LGIRNFEYVI VAIGANIQAS TLTTLLLKEL DIPNIWVKAQ DATA SEQUENCE NYYHHKVLEK IGADRIIHPE KDMGVKIAQS LSDENVLNY 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.399 175.510 -0.185 0.000 1.280 6 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 6 N CB 0.000 38.547 38.487 0.101 0.000 1.341 7 K N 0.544 120.748 120.400 -0.327 0.000 3.199 7 K HA 0.163 4.483 4.320 0.000 0.000 0.181 7 K C 0.510 176.769 176.600 -0.569 0.000 1.067 7 K CA -0.005 55.809 56.287 -0.788 0.000 1.021 7 K CB 0.896 33.021 32.500 -0.625 0.000 0.688 7 K HN 0.798 nan 8.250 nan 0.000 0.415 8 Q N -0.790 118.827 119.800 -0.306 0.000 2.471 8 Q HA 0.284 4.624 4.340 0.000 0.000 0.259 8 Q C -0.721 175.085 176.000 -0.323 0.000 0.850 8 Q CA 0.465 56.012 55.803 -0.428 0.000 0.981 8 Q CB 0.750 29.017 28.738 -0.785 0.000 1.180 8 Q HN 0.032 nan 8.270 nan 0.000 0.571 9 F N 0.484 120.608 119.950 0.291 0.000 2.540 9 F HA 0.812 5.339 4.527 0.000 0.000 0.317 9 F C -0.565 175.303 175.800 0.114 0.000 1.104 9 F CA -1.221 56.870 58.000 0.152 0.000 0.913 9 F CB 2.166 41.141 39.000 -0.041 0.000 1.170 9 F HN 0.018 nan 8.300 nan 0.000 0.450 10 A N 2.118 124.971 122.820 0.055 0.000 2.398 10 A HA 0.840 5.160 4.320 0.000 0.000 0.301 10 A C -1.837 175.639 177.584 -0.181 0.000 1.041 10 A CA -0.719 51.128 52.037 -0.318 0.000 0.711 10 A CB 1.467 19.906 19.000 -0.935 0.000 1.240 10 A HN 0.519 nan 8.150 nan 0.000 0.420 11 V N 3.524 123.337 119.914 -0.168 0.000 2.444 11 V HA 0.425 4.545 4.120 0.000 0.000 0.294 11 V C -0.517 175.495 176.094 -0.138 0.000 1.022 11 V CA -0.172 62.040 62.300 -0.146 0.000 0.850 11 V CB 1.396 33.114 31.823 -0.176 0.000 0.992 11 V HN 0.740 nan 8.190 nan 0.000 0.426 12 I N 4.295 124.805 120.570 -0.100 0.000 2.328 12 I HA 0.738 4.908 4.170 0.000 0.000 0.287 12 I C 0.652 176.739 176.117 -0.051 0.000 1.012 12 I CA -0.197 61.058 61.300 -0.076 0.000 1.195 12 I CB 1.492 39.459 38.000 -0.055 0.000 1.350 12 I HN 0.876 nan 8.210 nan 0.000 0.464 13 G N 6.288 115.049 108.800 -0.065 0.000 3.224 13 G HA2 -0.107 3.853 3.960 0.000 0.000 0.684 13 G HA3 -0.107 3.853 3.960 0.000 0.000 0.684 13 G C -0.725 174.110 174.900 -0.107 0.000 1.180 13 G CA -0.972 44.100 45.100 -0.046 0.000 1.099 13 G HN 0.561 nan 8.290 nan 0.000 0.476 14 L N 2.851 123.987 121.223 -0.145 0.000 3.029 14 L HA 0.457 4.797 4.340 0.000 0.000 0.231 14 L C 1.578 178.336 176.870 -0.187 0.000 1.327 14 L CA 0.078 54.736 54.840 -0.304 0.000 1.166 14 L CB 0.005 41.811 42.059 -0.422 0.000 1.532 14 L HN 0.677 nan 8.230 nan 0.000 0.473 15 G N -0.264 108.490 108.800 -0.076 0.000 2.531 15 G HA2 0.190 4.150 3.960 0.000 0.000 0.253 15 G HA3 0.190 4.150 3.960 0.000 0.000 0.253 15 G C 0.879 175.795 174.900 0.027 0.000 1.439 15 G CA -0.409 44.699 45.100 0.014 0.000 1.056 15 G HN 0.278 nan 8.290 nan 0.000 0.555 16 R N -1.488 119.060 120.500 0.080 0.000 2.083 16 R HA -0.112 4.228 4.340 0.000 0.000 0.237 16 R C 2.286 178.643 176.300 0.095 0.000 1.137 16 R CA 1.719 57.875 56.100 0.092 0.000 0.951 16 R CB -0.533 29.827 30.300 0.099 0.000 0.851 16 R HN 0.444 nan 8.270 nan 0.000 0.434 17 F N 0.837 120.775 119.950 -0.020 0.000 2.060 17 F HA -0.046 4.481 4.527 0.000 0.000 0.295 17 F C 2.245 178.010 175.800 -0.058 0.000 1.120 17 F CA 1.798 59.781 58.000 -0.028 0.000 1.205 17 F CB -0.932 38.057 39.000 -0.019 0.000 0.986 17 F HN -0.006 nan 8.300 nan 0.000 0.470 18 G N -0.525 108.122 108.800 -0.254 0.000 2.418 18 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 18 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 18 G C 1.919 176.563 174.900 -0.426 0.000 1.158 18 G CA 0.651 45.507 45.100 -0.407 0.000 0.771 18 G HN 0.659 nan 8.290 nan 0.000 0.545 19 G N 0.280 108.829 108.800 -0.420 0.000 2.422 19 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 19 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 19 G C 2.067 176.846 174.900 -0.201 0.000 1.146 19 G CA 1.560 46.287 45.100 -0.623 0.000 0.769 19 G HN 0.513 nan 8.290 nan 0.000 0.547 20 S N 0.453 116.056 115.700 -0.161 0.000 2.383 20 S HA -0.109 4.361 4.470 0.000 0.000 0.227 20 S C 2.398 176.886 174.600 -0.186 0.000 1.026 20 S CA 1.305 59.431 58.200 -0.125 0.000 0.981 20 S CB -0.282 62.870 63.200 -0.080 0.000 0.818 20 S HN 0.551 nan 8.310 nan 0.000 0.472 21 I N -0.060 120.325 120.570 -0.308 0.000 2.353 21 I HA 0.008 4.178 4.170 0.000 0.000 0.248 21 I C 1.957 177.952 176.117 -0.203 0.000 1.119 21 I CA 1.045 62.172 61.300 -0.289 0.000 1.417 21 I CB -0.413 37.341 38.000 -0.410 0.000 1.078 21 I HN 0.121 nan 8.210 nan 0.000 0.421 22 V N 1.958 121.755 119.914 -0.196 0.000 2.233 22 V HA -0.304 3.816 4.120 0.000 0.000 0.247 22 V C 2.706 178.805 176.094 0.009 0.000 1.050 22 V CA 2.503 64.752 62.300 -0.084 0.000 1.010 22 V CB -0.988 30.774 31.823 -0.101 0.000 0.637 22 V HN 0.461 nan 8.190 nan 0.000 0.444 23 K N -0.203 120.162 120.400 -0.059 0.000 2.020 23 K HA -0.285 4.035 4.320 0.000 0.000 0.212 23 K C 2.196 178.805 176.600 0.015 0.000 1.050 23 K CA 1.973 58.177 56.287 -0.138 0.000 0.929 23 K CB -0.321 31.942 32.500 -0.396 0.000 0.714 23 K HN 0.430 nan 8.250 nan 0.000 0.443 24 E N 1.532 121.713 120.200 -0.032 0.000 2.118 24 E HA -0.143 4.207 4.350 0.000 0.000 0.195 24 E C 1.891 178.513 176.600 0.037 0.000 0.992 24 E CA 1.062 57.459 56.400 -0.005 0.000 0.804 24 E CB -0.231 29.442 29.700 -0.045 0.000 0.741 24 E HN 0.229 nan 8.360 nan 0.000 0.458 25 L N 0.054 121.293 121.223 0.026 0.000 2.017 25 L HA -0.209 4.131 4.340 0.000 0.000 0.208 25 L C 2.789 179.782 176.870 0.204 0.000 1.073 25 L CA 1.780 56.674 54.840 0.090 0.000 0.745 25 L CB -0.812 41.246 42.059 -0.001 0.000 0.894 25 L HN 0.405 nan 8.230 nan 0.000 0.432 26 H N 0.739 119.884 119.070 0.124 0.000 2.319 26 H HA -0.226 4.330 4.556 0.000 0.000 0.299 26 H C 2.448 177.844 175.328 0.112 0.000 1.092 26 H CA 1.987 58.127 56.048 0.154 0.000 1.302 26 H CB 0.089 29.999 29.762 0.247 0.000 1.373 26 H HN 0.192 nan 8.280 nan 0.000 0.497 27 R N 0.258 120.805 120.500 0.078 0.000 2.103 27 R HA -0.132 4.208 4.340 0.000 0.000 0.242 27 R C 2.205 178.465 176.300 -0.065 0.000 1.142 27 R CA 1.836 57.930 56.100 -0.010 0.000 0.960 27 R CB -0.117 30.217 30.300 0.056 0.000 0.858 27 R HN 0.377 nan 8.270 nan 0.000 0.439 28 M N -0.562 119.025 119.600 -0.021 0.000 2.682 28 M HA 0.107 4.587 4.480 0.000 0.000 0.235 28 M C 0.834 176.993 176.300 -0.234 0.000 1.114 28 M CA 0.858 56.120 55.300 -0.064 0.000 1.053 28 M CB 0.803 33.446 32.600 0.071 0.000 1.599 28 M HN 0.520 nan 8.290 nan 0.000 0.520 29 G N 0.411 109.088 108.800 -0.205 0.000 2.136 29 G HA2 -0.198 3.762 3.960 0.000 0.000 0.242 29 G HA3 -0.198 3.762 3.960 0.000 0.000 0.242 29 G C -0.200 174.573 174.900 -0.212 0.000 0.989 29 G CA -0.305 44.658 45.100 -0.229 0.000 0.682 29 G HN 0.557 nan 8.290 nan 0.000 0.522 30 H N 1.197 120.304 119.070 0.062 0.000 2.467 30 H HA 0.354 4.910 4.556 0.000 0.000 0.331 30 H C 0.578 176.014 175.328 0.182 0.000 1.120 30 H CA -0.033 56.103 56.048 0.146 0.000 1.270 30 H CB 1.085 30.971 29.762 0.207 0.000 1.466 30 H HN 0.614 nan 8.280 nan 0.000 0.504 31 E N 2.023 122.414 120.200 0.317 0.000 2.331 31 E HA 0.414 4.764 4.350 0.000 0.000 0.272 31 E C -0.570 176.219 176.600 0.315 0.000 1.036 31 E CA -0.767 55.789 56.400 0.260 0.000 0.864 31 E CB 1.710 31.515 29.700 0.176 0.000 1.035 31 E HN 0.124 nan 8.360 nan 0.000 0.408 32 V N 2.832 122.914 119.914 0.281 0.000 2.932 32 V HA 0.226 4.346 4.120 0.000 0.000 0.307 32 V C -0.385 175.837 176.094 0.213 0.000 1.147 32 V CA -0.936 61.523 62.300 0.266 0.000 0.951 32 V CB 2.273 34.215 31.823 0.199 0.000 1.031 32 V HN 0.664 nan 8.190 nan 0.000 0.426 33 L N 3.819 125.142 121.223 0.166 0.000 2.265 33 L HA 0.804 5.144 4.340 0.000 0.000 0.288 33 L C 0.142 176.992 176.870 -0.032 0.000 1.058 33 L CA -0.234 54.645 54.840 0.065 0.000 0.809 33 L CB 1.159 43.116 42.059 -0.169 0.000 1.179 33 L HN 0.893 nan 8.230 nan 0.000 0.429 34 A N 5.719 128.545 122.820 0.010 0.000 2.303 34 A HA 0.626 4.946 4.320 0.000 0.000 0.320 34 A C -1.077 176.484 177.584 -0.037 0.000 1.192 34 A CA -0.462 51.551 52.037 -0.039 0.000 0.821 34 A CB 1.686 20.680 19.000 -0.010 0.000 1.188 34 A HN 0.575 nan 8.150 nan 0.000 0.492 35 V N 2.088 121.958 119.914 -0.073 0.000 2.876 35 V HA 0.850 4.970 4.120 0.000 0.000 0.312 35 V C -1.588 174.476 176.094 -0.051 0.000 1.085 35 V CA -0.523 61.748 62.300 -0.049 0.000 0.945 35 V CB 1.963 33.752 31.823 -0.057 0.000 1.017 35 V HN 0.987 nan 8.190 nan 0.000 0.428 36 D N 2.748 123.134 120.400 -0.024 0.000 2.654 36 D HA 0.293 4.933 4.640 0.000 0.000 0.231 36 D C 0.348 176.648 176.300 -0.001 0.000 1.239 36 D CA -0.082 53.908 54.000 -0.017 0.000 0.790 36 D CB 2.161 42.953 40.800 -0.014 0.000 1.480 36 D HN 0.559 nan 8.370 nan 0.000 0.442 37 I N 0.183 120.754 120.570 0.002 0.000 3.059 37 I HA 0.163 4.333 4.170 0.000 0.000 0.270 37 I C 0.833 176.957 176.117 0.012 0.000 1.238 37 I CA 0.198 61.502 61.300 0.007 0.000 1.478 37 I CB -0.505 37.499 38.000 0.006 0.000 1.097 37 I HN 0.146 nan 8.210 nan 0.000 0.455 38 N N 2.637 121.347 118.700 0.016 0.000 2.426 38 N HA 0.009 4.749 4.740 0.000 0.000 0.257 38 N C 1.061 176.589 175.510 0.029 0.000 1.002 38 N CA 0.141 53.204 53.050 0.023 0.000 0.942 38 N CB 1.107 39.610 38.487 0.027 0.000 1.112 38 N HN 0.552 nan 8.380 nan 0.000 0.499 39 E N 2.544 122.759 120.200 0.026 0.000 2.118 39 E HA -0.267 4.083 4.350 0.000 0.000 0.195 39 E C 1.121 177.742 176.600 0.036 0.000 0.992 39 E CA 1.247 57.663 56.400 0.027 0.000 0.804 39 E CB -0.128 29.583 29.700 0.018 0.000 0.741 39 E HN 0.729 nan 8.360 nan 0.000 0.458 40 E N 0.747 120.968 120.200 0.035 0.000 2.265 40 E HA -0.184 4.166 4.350 0.000 0.000 0.196 40 E C 1.704 178.345 176.600 0.067 0.000 0.996 40 E CA 0.879 57.302 56.400 0.040 0.000 0.832 40 E CB 0.203 29.922 29.700 0.033 0.000 0.756 40 E HN 0.097 nan 8.360 nan 0.000 0.491 41 K N -0.062 120.389 120.400 0.084 0.000 2.166 41 K HA 0.007 4.327 4.320 0.000 0.000 0.201 41 K C 2.116 178.836 176.600 0.200 0.000 1.052 41 K CA 0.582 56.956 56.287 0.145 0.000 0.969 41 K CB -0.134 32.423 32.500 0.096 0.000 0.761 41 K HN 0.081 nan 8.250 nan 0.000 0.459 42 V N 2.728 122.711 119.914 0.116 0.000 2.407 42 V HA -0.219 3.901 4.120 0.000 0.000 0.248 42 V C 1.758 177.922 176.094 0.117 0.000 1.055 42 V CA 1.584 63.949 62.300 0.108 0.000 1.049 42 V CB -0.499 31.355 31.823 0.053 0.000 0.662 42 V HN 0.282 nan 8.190 nan 0.000 0.455 43 N N 0.568 119.313 118.700 0.076 0.000 2.331 43 N HA -0.029 4.711 4.740 0.000 0.000 0.180 43 N C 1.758 177.281 175.510 0.021 0.000 1.019 43 N CA 1.351 54.422 53.050 0.035 0.000 0.881 43 N CB -0.345 38.150 38.487 0.013 0.000 0.972 43 N HN 0.487 nan 8.380 nan 0.000 0.435 44 A N -0.579 122.268 122.820 0.045 0.000 2.168 44 A HA -0.056 4.264 4.320 0.000 0.000 0.215 44 A C 0.586 177.999 177.584 -0.285 0.000 1.152 44 A CA 0.810 52.788 52.037 -0.098 0.000 0.716 44 A CB -0.354 18.592 19.000 -0.090 0.000 0.794 44 A HN 0.304 nan 8.150 nan 0.000 0.465 45 Y N -1.636 118.707 120.300 0.072 0.000 2.696 45 Y HA 0.462 5.012 4.550 0.000 0.000 0.260 45 Y C 1.958 177.890 175.900 0.054 0.000 1.165 45 Y CA -0.294 57.888 58.100 0.136 0.000 1.189 45 Y CB -0.155 38.357 38.460 0.087 0.000 1.180 45 Y HN 0.259 nan 8.280 nan 0.000 0.538 46 A N 0.159 123.002 122.820 0.038 0.000 1.902 46 A HA -0.203 4.117 4.320 0.000 0.000 0.217 46 A C 2.348 179.851 177.584 -0.135 0.000 1.181 46 A CA 2.117 54.132 52.037 -0.037 0.000 0.623 46 A CB -0.783 18.180 19.000 -0.063 0.000 0.818 46 A HN 0.413 nan 8.150 nan 0.000 0.443 47 S N -1.802 113.724 115.700 -0.290 0.000 2.515 47 S HA -0.068 4.402 4.470 0.000 0.000 0.231 47 S C 1.305 175.415 174.600 -0.817 0.000 0.987 47 S CA 1.105 58.987 58.200 -0.530 0.000 0.936 47 S CB -0.617 62.164 63.200 -0.700 0.000 0.766 47 S HN 0.630 nan 8.310 nan 0.000 0.528 48 Y N 1.063 121.165 120.300 -0.330 0.000 2.445 48 Y HA 0.623 5.173 4.550 0.000 0.000 0.247 48 Y C 1.089 176.868 175.900 -0.201 0.000 1.129 48 Y CA -0.301 57.467 58.100 -0.553 0.000 1.251 48 Y CB 0.242 38.572 38.460 -0.218 0.000 1.176 48 Y HN 0.390 nan 8.280 nan 0.000 0.522 49 A N -0.117 122.739 122.820 0.061 0.000 2.324 49 A HA 0.457 4.777 4.320 0.000 0.000 0.330 49 A C 0.961 178.620 177.584 0.125 0.000 1.165 49 A CA -0.315 51.798 52.037 0.126 0.000 0.813 49 A CB 0.616 19.692 19.000 0.128 0.000 1.197 49 A HN 0.211 nan 8.150 nan 0.000 0.484 50 T N 0.717 115.385 114.554 0.190 0.000 2.962 50 T HA 0.005 4.355 4.350 0.000 0.000 0.270 50 T C 0.013 174.891 174.700 0.296 0.000 1.088 50 T CA 2.007 64.238 62.100 0.218 0.000 1.127 50 T CB -0.351 68.653 68.868 0.226 0.000 0.883 50 T HN 0.716 nan 8.240 nan 0.000 0.493 51 H N -0.940 118.184 119.070 0.091 0.000 3.163 51 H HA 0.521 5.077 4.556 0.000 0.000 0.322 51 H C -1.333 174.030 175.328 0.059 0.000 1.047 51 H CA -0.666 55.426 56.048 0.073 0.000 1.418 51 H CB 0.906 30.721 29.762 0.089 0.000 2.016 51 H HN 0.103 nan 8.280 nan 0.000 0.454 52 A N 4.111 126.941 122.820 0.018 0.000 2.277 52 A HA 0.639 4.960 4.320 0.000 0.000 0.318 52 A C -0.889 176.709 177.584 0.023 0.000 1.339 52 A CA -0.522 51.537 52.037 0.037 0.000 0.875 52 A CB 0.221 19.244 19.000 0.039 0.000 1.158 52 A HN 0.340 nan 8.150 nan 0.000 0.514 53 V N 3.267 123.209 119.914 0.047 0.000 2.667 53 V HA 0.441 4.561 4.120 0.000 0.000 0.308 53 V C 0.009 176.117 176.094 0.024 0.000 1.048 53 V CA -0.547 61.780 62.300 0.044 0.000 0.928 53 V CB 1.794 33.660 31.823 0.072 0.000 1.004 53 V HN 0.733 nan 8.190 nan 0.000 0.444 54 I N 3.485 124.069 120.570 0.022 0.000 2.304 54 I HA 0.705 4.875 4.170 0.000 0.000 0.291 54 I C 0.289 176.415 176.117 0.014 0.000 1.018 54 I CA 0.142 61.451 61.300 0.016 0.000 1.260 54 I CB 1.053 39.063 38.000 0.016 0.000 1.390 54 I HN 0.825 nan 8.210 nan 0.000 0.475 55 A N 5.593 128.418 122.820 0.008 0.000 2.605 55 A HA 0.429 4.750 4.320 0.000 0.000 0.294 55 A C -1.229 176.356 177.584 0.001 0.000 1.062 55 A CA -0.747 51.294 52.037 0.006 0.000 0.682 55 A CB 1.539 20.542 19.000 0.006 0.000 1.278 55 A HN 0.578 nan 8.150 nan 0.000 0.410 56 N N 1.411 120.113 118.700 0.003 0.000 2.415 56 N HA 0.376 5.116 4.740 0.000 0.000 0.246 56 N C 0.998 176.507 175.510 -0.000 0.000 1.078 56 N CA 0.434 53.486 53.050 0.002 0.000 0.942 56 N CB 1.563 40.053 38.487 0.005 0.000 1.140 56 N HN 0.771 nan 8.380 nan 0.000 0.501 57 A N 2.534 125.352 122.820 -0.004 0.000 2.121 57 A HA -0.114 4.206 4.320 0.000 0.000 0.218 57 A C 1.788 179.372 177.584 -0.001 0.000 1.154 57 A CA 1.715 53.747 52.037 -0.007 0.000 0.679 57 A CB -0.544 18.449 19.000 -0.012 0.000 0.795 57 A HN 0.748 nan 8.150 nan 0.000 0.458 58 T N -2.775 111.780 114.554 0.002 0.000 3.113 58 T HA 0.077 4.427 4.350 0.000 0.000 0.256 58 T C 0.370 175.073 174.700 0.005 0.000 1.131 58 T CA 0.190 62.293 62.100 0.005 0.000 1.074 58 T CB -0.006 68.865 68.868 0.006 0.000 0.944 58 T HN 0.281 nan 8.240 nan 0.000 0.516 59 E N 1.774 121.976 120.200 0.005 0.000 2.115 59 E HA 0.228 4.578 4.350 0.000 0.000 0.282 59 E C 0.615 177.219 176.600 0.006 0.000 0.987 59 E CA -0.163 56.241 56.400 0.006 0.000 0.797 59 E CB 1.370 31.074 29.700 0.006 0.000 1.086 59 E HN 0.539 nan 8.360 nan 0.000 0.397 60 E N 2.847 123.051 120.200 0.007 0.000 2.033 60 E HA -0.262 4.088 4.350 0.000 0.000 0.199 60 E C 1.568 178.174 176.600 0.009 0.000 1.011 60 E CA 1.434 57.838 56.400 0.007 0.000 0.815 60 E CB -0.020 29.684 29.700 0.007 0.000 0.755 60 E HN 0.528 nan 8.360 nan 0.000 0.451 61 N N 1.398 120.103 118.700 0.009 0.000 2.094 61 N HA -0.261 4.479 4.740 0.000 0.000 0.191 61 N C 1.436 176.954 175.510 0.013 0.000 1.023 61 N CA 1.525 54.581 53.050 0.011 0.000 0.857 61 N CB -0.508 37.985 38.487 0.010 0.000 1.013 61 N HN 0.322 nan 8.380 nan 0.000 0.426 62 E N -0.072 120.135 120.200 0.011 0.000 2.268 62 E HA -0.053 4.297 4.350 0.000 0.000 0.195 62 E C 1.646 178.253 176.600 0.012 0.000 0.995 62 E CA 0.397 56.804 56.400 0.012 0.000 0.836 62 E CB -0.010 29.695 29.700 0.009 0.000 0.763 62 E HN 0.221 nan 8.360 nan 0.000 0.491 63 L N 0.191 121.420 121.223 0.010 0.000 2.313 63 L HA -0.058 4.282 4.340 0.000 0.000 0.214 63 L C 1.924 178.808 176.870 0.022 0.000 1.119 63 L CA 1.124 55.970 54.840 0.010 0.000 0.809 63 L CB -0.012 42.051 42.059 0.007 0.000 0.933 63 L HN 0.124 nan 8.230 nan 0.000 0.449 64 L N -2.209 119.028 121.223 0.022 0.000 2.249 64 L HA 0.008 4.348 4.340 0.000 0.000 0.207 64 L C 2.049 178.936 176.870 0.029 0.000 1.090 64 L CA 0.365 55.220 54.840 0.026 0.000 0.802 64 L CB -0.259 41.811 42.059 0.018 0.000 0.947 64 L HN 0.086 nan 8.230 nan 0.000 0.453 65 S N 0.083 115.799 115.700 0.027 0.000 2.555 65 S HA -0.020 4.450 4.470 0.000 0.000 0.230 65 S C 1.606 176.231 174.600 0.041 0.000 0.978 65 S CA 0.574 58.791 58.200 0.030 0.000 0.934 65 S CB 0.109 63.325 63.200 0.026 0.000 0.766 65 S HN 0.171 nan 8.310 nan 0.000 0.533 66 L N 0.600 121.850 121.223 0.045 0.000 2.470 66 L HA 0.390 4.730 4.340 0.000 0.000 0.219 66 L C 1.541 178.477 176.870 0.110 0.000 1.071 66 L CA 1.031 55.907 54.840 0.060 0.000 0.850 66 L CB -0.660 41.414 42.059 0.026 0.000 1.040 66 L HN 0.387 nan 8.230 nan 0.000 0.475 67 G N -0.088 108.773 108.800 0.101 0.000 2.160 67 G HA2 -0.333 3.627 3.960 0.000 0.000 0.244 67 G HA3 -0.333 3.627 3.960 0.000 0.000 0.244 67 G C 1.048 176.101 174.900 0.255 0.000 1.022 67 G CA 0.528 45.706 45.100 0.130 0.000 0.741 67 G HN 0.299 nan 8.290 nan 0.000 0.508 68 I N 0.396 121.083 120.570 0.194 0.000 2.423 68 I HA -0.046 4.124 4.170 0.000 0.000 0.254 68 I C 2.484 178.758 176.117 0.261 0.000 1.151 68 I CA 2.170 63.594 61.300 0.207 0.000 1.421 68 I CB -0.152 37.857 38.000 0.015 0.000 1.079 68 I HN 0.405 nan 8.210 nan 0.000 0.431 69 R N 0.452 121.040 120.500 0.146 0.000 2.241 69 R HA -0.107 4.233 4.340 0.000 0.000 0.224 69 R C 1.423 177.766 176.300 0.071 0.000 1.101 69 R CA 1.250 57.401 56.100 0.085 0.000 0.995 69 R CB -0.294 30.030 30.300 0.040 0.000 0.870 69 R HN 0.442 nan 8.270 nan 0.000 0.463 70 N N -0.282 118.467 118.700 0.083 0.000 2.398 70 N HA -0.021 4.719 4.740 0.000 0.000 0.188 70 N C -0.914 174.445 175.510 -0.252 0.000 1.122 70 N CA 0.427 53.413 53.050 -0.107 0.000 0.866 70 N CB 0.332 38.686 38.487 -0.222 0.000 0.970 70 N HN 0.029 nan 8.380 nan 0.000 0.462 71 F N 0.850 120.764 119.950 -0.060 0.000 2.443 71 F HA 0.279 4.806 4.527 0.000 0.000 0.335 71 F C 1.701 177.445 175.800 -0.093 0.000 1.104 71 F CA -0.872 57.086 58.000 -0.070 0.000 1.013 71 F CB 1.460 40.436 39.000 -0.040 0.000 1.136 71 F HN -0.226 nan 8.300 nan 0.000 0.470 72 E N 1.790 122.008 120.200 0.031 0.000 2.107 72 E HA -0.121 4.229 4.350 0.000 0.000 0.191 72 E C -0.582 175.870 176.600 -0.247 0.000 0.982 72 E CA 1.305 57.645 56.400 -0.100 0.000 0.809 72 E CB 0.018 29.683 29.700 -0.060 0.000 0.756 72 E HN 0.483 nan 8.360 nan 0.000 0.459 73 Y N -0.707 119.584 120.300 -0.015 0.000 2.361 73 Y HA 0.356 4.906 4.550 0.000 0.000 0.337 73 Y C -0.355 175.516 175.900 -0.048 0.000 0.965 73 Y CA -0.784 57.262 58.100 -0.090 0.000 1.091 73 Y CB 2.051 40.429 38.460 -0.136 0.000 1.182 73 Y HN -0.385 nan 8.280 nan 0.000 0.450 74 V N 5.505 125.430 119.914 0.018 0.000 2.483 74 V HA 0.427 4.547 4.120 0.000 0.000 0.297 74 V C -0.660 175.439 176.094 0.007 0.000 1.027 74 V CA -0.796 61.494 62.300 -0.017 0.000 0.855 74 V CB 1.664 33.466 31.823 -0.034 0.000 0.995 74 V HN 0.507 nan 8.190 nan 0.000 0.424 75 I N 5.362 125.928 120.570 -0.007 0.000 2.336 75 I HA 0.393 4.563 4.170 0.000 0.000 0.292 75 I C -0.003 176.147 176.117 0.055 0.000 0.991 75 I CA -0.645 60.698 61.300 0.072 0.000 1.227 75 I CB 1.588 39.602 38.000 0.023 0.000 1.366 75 I HN 0.236 nan 8.210 nan 0.000 0.466 76 V N 6.142 126.118 119.914 0.104 0.000 2.333 76 V HA 0.460 4.580 4.120 0.000 0.000 0.274 76 V C 0.878 177.048 176.094 0.128 0.000 1.028 76 V CA -0.414 61.930 62.300 0.073 0.000 0.851 76 V CB 1.039 32.894 31.823 0.054 0.000 1.000 76 V HN 0.897 nan 8.190 nan 0.000 0.456 77 A N 6.209 129.102 122.820 0.122 0.000 2.701 77 A HA 0.469 4.789 4.320 0.000 0.000 0.297 77 A C 0.328 177.993 177.584 0.136 0.000 1.197 77 A CA -0.343 51.828 52.037 0.224 0.000 0.963 77 A CB -0.140 18.993 19.000 0.222 0.000 1.175 77 A HN 0.584 nan 8.150 nan 0.000 0.531 78 I N 0.964 121.588 120.570 0.089 0.000 2.618 78 I HA 0.137 4.307 4.170 0.000 0.000 0.284 78 I C 1.399 177.557 176.117 0.068 0.000 1.146 78 I CA 0.365 61.702 61.300 0.061 0.000 1.425 78 I CB 0.208 38.238 38.000 0.049 0.000 1.383 78 I HN 0.300 nan 8.210 nan 0.000 0.562 79 G N 4.931 113.760 108.800 0.049 0.000 3.287 79 G HA2 0.246 4.206 3.960 0.000 0.000 0.172 79 G HA3 0.246 4.206 3.960 0.000 0.000 0.172 79 G C 0.534 175.444 174.900 0.017 0.000 1.922 79 G CA 0.277 45.401 45.100 0.039 0.000 0.952 79 G HN 0.711 nan 8.290 nan 0.000 0.520 80 A N 0.551 123.377 122.820 0.011 0.000 3.004 80 A HA 0.315 4.635 4.320 0.000 0.000 0.254 80 A C 0.568 178.142 177.584 -0.017 0.000 1.857 80 A CA 0.167 52.202 52.037 -0.002 0.000 1.460 80 A CB -0.971 18.034 19.000 0.008 0.000 0.963 80 A HN 0.398 nan 8.150 nan 0.000 0.624 81 N N 0.729 119.405 118.700 -0.040 0.000 2.732 81 N HA 0.162 4.902 4.740 0.000 0.000 0.235 81 N C 0.493 175.939 175.510 -0.106 0.000 1.466 81 N CA -0.390 52.632 53.050 -0.048 0.000 0.751 81 N CB 0.078 38.554 38.487 -0.019 0.000 1.317 81 N HN 0.281 nan 8.380 nan 0.000 0.525 82 I N 0.542 120.993 120.570 -0.197 0.000 2.145 82 I HA -0.373 3.798 4.170 0.000 0.000 0.244 82 I C 2.370 178.368 176.117 -0.199 0.000 1.075 82 I CA 1.461 62.513 61.300 -0.413 0.000 1.332 82 I CB 0.067 37.859 38.000 -0.347 0.000 1.033 82 I HN 0.565 nan 8.210 nan 0.000 0.410 83 Q N 0.897 120.649 119.800 -0.079 0.000 2.030 83 Q HA -0.254 4.086 4.340 0.000 0.000 0.204 83 Q C 2.315 178.307 176.000 -0.012 0.000 0.986 83 Q CA 2.224 58.013 55.803 -0.024 0.000 0.843 83 Q CB -0.159 28.577 28.738 -0.003 0.000 0.904 83 Q HN 0.554 nan 8.270 nan 0.000 0.420 84 A N -0.050 122.762 122.820 -0.013 0.000 1.933 84 A HA -0.177 4.143 4.320 0.000 0.000 0.218 84 A C 2.172 179.766 177.584 0.015 0.000 1.175 84 A CA 1.747 53.785 52.037 0.002 0.000 0.628 84 A CB -0.870 18.131 19.000 0.001 0.000 0.814 84 A HN 0.479 nan 8.150 nan 0.000 0.444 85 S N -0.403 115.310 115.700 0.022 0.000 2.345 85 S HA -0.173 4.297 4.470 0.000 0.000 0.220 85 S C 2.313 176.975 174.600 0.104 0.000 1.031 85 S CA 2.548 60.800 58.200 0.086 0.000 0.996 85 S CB -0.763 62.542 63.200 0.175 0.000 0.882 85 S HN 0.825 nan 8.310 nan 0.000 0.445 86 T N 0.359 114.973 114.554 0.099 0.000 2.777 86 T HA -0.042 4.308 4.350 0.000 0.000 0.266 86 T C 1.807 176.524 174.700 0.029 0.000 1.040 86 T CA 1.277 63.417 62.100 0.067 0.000 1.141 86 T CB -0.746 68.142 68.868 0.034 0.000 0.868 86 T HN 0.241 nan 8.240 nan 0.000 0.444 87 L N 1.769 123.005 121.223 0.022 0.000 2.012 87 L HA -0.028 4.312 4.340 0.000 0.000 0.210 87 L C 2.861 179.739 176.870 0.013 0.000 1.073 87 L CA 1.995 56.844 54.840 0.015 0.000 0.748 87 L CB -1.399 40.667 42.059 0.012 0.000 0.891 87 L HN 0.339 nan 8.230 nan 0.000 0.431 88 T N -1.529 113.034 114.554 0.016 0.000 2.652 88 T HA -0.220 4.130 4.350 0.000 0.000 0.267 88 T C 1.803 176.509 174.700 0.010 0.000 1.039 88 T CA 2.145 64.252 62.100 0.012 0.000 1.153 88 T CB -0.577 68.299 68.868 0.013 0.000 0.863 88 T HN 0.643 nan 8.240 nan 0.000 0.428 89 T N 0.990 115.552 114.554 0.014 0.000 2.881 89 T HA -0.047 4.303 4.350 0.000 0.000 0.270 89 T C 1.963 176.665 174.700 0.002 0.000 1.068 89 T CA 0.827 62.931 62.100 0.006 0.000 1.131 89 T CB -0.510 68.355 68.868 -0.005 0.000 0.871 89 T HN 0.138 nan 8.240 nan 0.000 0.479 90 L N 0.749 121.974 121.223 0.003 0.000 2.017 90 L HA 0.157 4.497 4.340 0.000 0.000 0.208 90 L C 2.469 179.340 176.870 0.003 0.000 1.073 90 L CA 1.547 56.388 54.840 0.002 0.000 0.745 90 L CB -0.627 41.435 42.059 0.004 0.000 0.894 90 L HN 0.340 nan 8.230 nan 0.000 0.432 91 L N -0.876 120.350 121.223 0.005 0.000 1.976 91 L HA -0.214 4.126 4.340 0.000 0.000 0.209 91 L C 2.462 179.335 176.870 0.005 0.000 1.071 91 L CA 1.570 56.412 54.840 0.005 0.000 0.746 91 L CB -1.181 40.881 42.059 0.005 0.000 0.890 91 L HN 0.381 nan 8.230 nan 0.000 0.432 92 L N -1.360 119.865 121.223 0.004 0.000 2.450 92 L HA -0.068 4.272 4.340 0.000 0.000 0.224 92 L C 2.202 179.076 176.870 0.005 0.000 1.149 92 L CA 1.518 56.361 54.840 0.006 0.000 0.816 92 L CB -0.907 41.154 42.059 0.003 0.000 0.932 92 L HN 0.049 nan 8.230 nan 0.000 0.449 93 K N 0.656 121.058 120.400 0.004 0.000 2.305 93 K HA -0.017 4.303 4.320 0.000 0.000 0.199 93 K C 1.872 178.472 176.600 0.000 0.000 1.047 93 K CA 1.104 57.391 56.287 0.001 0.000 0.976 93 K CB -0.049 32.451 32.500 -0.001 0.000 0.765 93 K HN 0.562 nan 8.250 nan 0.000 0.474 94 E N -0.179 120.022 120.200 0.002 0.000 2.158 94 E HA -0.039 4.311 4.350 0.000 0.000 0.191 94 E C 0.849 177.451 176.600 0.002 0.000 0.982 94 E CA 0.432 56.834 56.400 0.002 0.000 0.823 94 E CB 0.086 29.788 29.700 0.003 0.000 0.766 94 E HN 0.133 nan 8.360 nan 0.000 0.468 95 L N 1.199 122.425 121.223 0.004 0.000 2.675 95 L HA -0.026 4.314 4.340 0.000 0.000 0.239 95 L C -0.367 176.504 176.870 0.002 0.000 1.151 95 L CA 0.865 55.709 54.840 0.006 0.000 0.905 95 L CB -1.358 40.709 42.059 0.013 0.000 1.057 95 L HN 0.120 nan 8.230 nan 0.000 0.435 96 D N 0.288 120.687 120.400 -0.001 0.000 2.692 96 D HA -0.233 4.407 4.640 0.000 0.000 0.233 96 D C 0.326 176.618 176.300 -0.013 0.000 1.172 96 D CA 0.519 54.515 54.000 -0.007 0.000 0.636 96 D CB -0.977 39.818 40.800 -0.009 0.000 1.028 96 D HN 0.262 nan 8.370 nan 0.000 0.419 97 I N 0.177 120.742 120.570 -0.009 0.000 2.533 97 I HA 0.033 4.203 4.170 0.000 0.000 0.284 97 I C -0.795 175.293 176.117 -0.048 0.000 1.109 97 I CA -1.651 59.638 61.300 -0.019 0.000 1.412 97 I CB 0.904 38.903 38.000 -0.002 0.000 1.396 97 I HN 0.009 nan 8.210 nan 0.000 0.543 98 P HA -0.178 nan 4.420 nan 0.000 0.217 98 P C -0.678 176.522 177.300 -0.167 0.000 1.162 98 P CA 1.567 64.587 63.100 -0.133 0.000 0.901 98 P CB 0.122 31.710 31.700 -0.187 0.000 0.793 99 N N -1.293 117.252 118.700 -0.258 0.000 2.430 99 N HA 0.425 5.165 4.740 0.000 0.000 0.290 99 N C -1.105 174.385 175.510 -0.033 0.000 1.063 99 N CA -0.449 52.487 53.050 -0.190 0.000 0.883 99 N CB 1.676 39.779 38.487 -0.641 0.000 1.465 99 N HN -0.036 nan 8.380 nan 0.000 0.493 100 I N 1.475 122.150 120.570 0.175 0.000 2.410 100 I HA 0.538 4.708 4.170 0.000 0.000 0.286 100 I C -1.431 174.955 176.117 0.448 0.000 1.009 100 I CA -0.684 60.736 61.300 0.200 0.000 1.111 100 I CB 0.667 38.722 38.000 0.092 0.000 1.262 100 I HN 0.451 nan 8.210 nan 0.000 0.443 101 W N 6.679 128.001 121.300 0.035 0.000 2.520 101 W HA 0.628 5.288 4.660 -0.000 0.000 0.323 101 W C -0.867 175.654 176.519 0.004 0.000 1.062 101 W CA -0.939 56.425 57.345 0.032 0.000 1.215 101 W CB 1.683 31.198 29.460 0.092 0.000 1.340 101 W HN 0.089 nan 8.180 nan 0.000 0.516 102 V N 2.797 122.777 119.914 0.109 0.000 2.709 102 V HA 0.337 4.457 4.120 0.000 0.000 0.308 102 V C -0.196 175.821 176.094 -0.128 0.000 1.062 102 V CA -1.784 60.513 62.300 -0.005 0.000 0.901 102 V CB 1.848 33.598 31.823 -0.121 0.000 1.003 102 V HN 0.381 nan 8.190 nan 0.000 0.425 103 K N 3.170 123.516 120.400 -0.091 0.000 2.297 103 K HA 0.695 5.015 4.320 0.000 0.000 0.286 103 K C -0.077 176.325 176.600 -0.329 0.000 1.053 103 K CA -0.140 55.978 56.287 -0.282 0.000 0.940 103 K CB 1.056 33.388 32.500 -0.281 0.000 1.019 103 K HN 0.924 nan 8.250 nan 0.000 0.475 104 A N 3.597 126.098 122.820 -0.532 0.000 2.303 104 A HA 0.146 4.466 4.320 0.000 0.000 0.317 104 A C 0.620 178.110 177.584 -0.157 0.000 1.149 104 A CA -0.565 51.159 52.037 -0.522 0.000 0.822 104 A CB 1.377 19.910 19.000 -0.777 0.000 1.131 104 A HN 1.010 nan 8.150 nan 0.000 0.493 105 Q N 0.413 120.382 119.800 0.282 0.000 2.250 105 Q HA -0.008 4.332 4.340 0.000 0.000 0.200 105 Q C 0.058 176.174 176.000 0.193 0.000 0.941 105 Q CA 1.455 57.360 55.803 0.170 0.000 0.872 105 Q CB 0.054 28.865 28.738 0.121 0.000 0.965 105 Q HN 0.956 nan 8.270 nan 0.000 0.480 106 N N -3.366 115.503 118.700 0.283 0.000 3.378 106 N HA -0.068 4.672 4.740 0.000 0.000 0.294 106 N C -0.356 175.406 175.510 0.420 0.000 1.544 106 N CA -0.553 52.695 53.050 0.331 0.000 0.872 106 N CB -0.502 38.142 38.487 0.260 0.000 1.670 106 N HN -0.106 nan 8.380 nan 0.000 0.551 107 Y N -0.132 120.299 120.300 0.218 0.000 2.128 107 Y HA -0.180 4.370 4.550 0.000 0.000 0.284 107 Y C 2.102 178.131 175.900 0.216 0.000 1.154 107 Y CA 2.056 60.251 58.100 0.159 0.000 1.149 107 Y CB -0.545 37.956 38.460 0.068 0.000 0.976 107 Y HN 0.671 nan 8.280 nan 0.000 0.505 108 Y N -0.045 120.315 120.300 0.099 0.000 2.128 108 Y HA -0.291 4.259 4.550 0.000 0.000 0.284 108 Y C 2.743 178.682 175.900 0.066 0.000 1.154 108 Y CA 2.366 60.468 58.100 0.004 0.000 1.149 108 Y CB -1.425 37.074 38.460 0.064 0.000 0.976 108 Y HN 0.412 nan 8.280 nan 0.000 0.505 109 H N -1.610 117.283 119.070 -0.296 0.000 2.290 109 H HA -0.267 4.289 4.556 0.000 0.000 0.298 109 H C 2.322 177.505 175.328 -0.241 0.000 1.087 109 H CA 1.690 57.507 56.048 -0.384 0.000 1.291 109 H CB -0.413 29.261 29.762 -0.147 0.000 1.369 109 H HN 0.647 nan 8.280 nan 0.000 0.492 110 H N 0.514 119.504 119.070 -0.134 0.000 2.319 110 H HA -0.131 4.425 4.556 0.000 0.000 0.297 110 H C 2.366 177.562 175.328 -0.219 0.000 1.097 110 H CA 2.033 57.987 56.048 -0.155 0.000 1.285 110 H CB 0.165 29.962 29.762 0.059 0.000 1.368 110 H HN 0.255 nan 8.280 nan 0.000 0.495 111 K N -0.062 120.287 120.400 -0.084 0.000 2.074 111 K HA -0.158 4.162 4.320 0.000 0.000 0.209 111 K C 2.284 178.815 176.600 -0.115 0.000 1.048 111 K CA 1.779 57.974 56.287 -0.153 0.000 0.926 111 K CB -0.152 32.173 32.500 -0.292 0.000 0.713 111 K HN 0.378 nan 8.250 nan 0.000 0.444 112 V N -0.930 118.870 119.914 -0.192 0.000 2.453 112 V HA -0.140 3.980 4.120 0.000 0.000 0.247 112 V C 2.076 178.097 176.094 -0.122 0.000 1.048 112 V CA 1.175 63.385 62.300 -0.150 0.000 1.049 112 V CB -0.783 30.911 31.823 -0.215 0.000 0.672 112 V HN 0.159 nan 8.190 nan 0.000 0.457 113 L N 0.257 121.376 121.223 -0.173 0.000 2.079 113 L HA -0.165 4.175 4.340 0.000 0.000 0.210 113 L C 2.905 179.686 176.870 -0.149 0.000 1.081 113 L CA 2.201 56.922 54.840 -0.198 0.000 0.752 113 L CB -0.719 41.121 42.059 -0.364 0.000 0.896 113 L HN 0.414 nan 8.230 nan 0.000 0.433 114 E N 0.083 120.214 120.200 -0.114 0.000 2.023 114 E HA -0.220 4.130 4.350 0.000 0.000 0.196 114 E C 2.062 178.637 176.600 -0.042 0.000 1.003 114 E CA 1.130 57.494 56.400 -0.060 0.000 0.809 114 E CB -0.020 29.690 29.700 0.016 0.000 0.755 114 E HN 0.329 nan 8.360 nan 0.000 0.449 115 K N 0.313 120.692 120.400 -0.035 0.000 2.288 115 K HA -0.049 4.271 4.320 0.000 0.000 0.201 115 K C 1.883 178.468 176.600 -0.025 0.000 1.048 115 K CA 0.450 56.723 56.287 -0.023 0.000 0.956 115 K CB -0.040 32.451 32.500 -0.016 0.000 0.746 115 K HN 0.107 nan 8.250 nan 0.000 0.461 116 I N -0.088 120.459 120.570 -0.038 0.000 3.059 116 I HA -0.029 4.141 4.170 0.000 0.000 0.270 116 I C 1.307 177.408 176.117 -0.026 0.000 1.238 116 I CA 0.873 62.155 61.300 -0.030 0.000 1.478 116 I CB 0.115 38.093 38.000 -0.037 0.000 1.097 116 I HN 0.405 nan 8.210 nan 0.000 0.455 117 G N -0.749 108.031 108.800 -0.032 0.000 2.485 117 G HA2 -0.064 3.896 3.960 0.000 0.000 0.181 117 G HA3 -0.064 3.896 3.960 0.000 0.000 0.181 117 G C 0.616 175.504 174.900 -0.021 0.000 0.999 117 G CA -0.197 44.891 45.100 -0.021 0.000 0.721 117 G HN 0.571 nan 8.290 nan 0.000 0.486 118 A N 0.881 123.673 122.820 -0.048 0.000 2.524 118 A HA 0.482 4.802 4.320 0.000 0.000 0.250 118 A C 1.137 178.695 177.584 -0.043 0.000 1.078 118 A CA 1.042 53.050 52.037 -0.049 0.000 0.761 118 A CB 0.212 19.135 19.000 -0.128 0.000 1.012 118 A HN 0.226 nan 8.150 nan 0.000 0.500 119 D N 0.852 121.262 120.400 0.016 0.000 2.183 119 D HA 0.018 4.658 4.640 0.000 0.000 0.205 119 D C 0.848 177.081 176.300 -0.112 0.000 0.962 119 D CA 1.095 55.101 54.000 0.010 0.000 0.849 119 D CB 0.304 41.180 40.800 0.127 0.000 0.978 119 D HN 0.642 nan 8.370 nan 0.000 0.488 120 R N 0.335 120.699 120.500 -0.227 0.000 2.621 120 R HA 0.528 4.868 4.340 0.000 0.000 0.284 120 R C -1.516 174.575 176.300 -0.349 0.000 0.998 120 R CA -0.461 55.363 56.100 -0.460 0.000 0.895 120 R CB 1.570 31.181 30.300 -1.147 0.000 1.195 120 R HN -0.173 nan 8.270 nan 0.000 0.450 121 I N 5.334 125.703 120.570 -0.336 0.000 2.436 121 I HA 0.367 4.537 4.170 0.000 0.000 0.289 121 I C -0.703 175.248 176.117 -0.278 0.000 1.010 121 I CA -0.954 60.128 61.300 -0.363 0.000 1.098 121 I CB 2.010 39.655 38.000 -0.592 0.000 1.266 121 I HN 0.481 nan 8.210 nan 0.000 0.434 122 I N 5.247 125.630 120.570 -0.312 0.000 2.404 122 I HA 0.286 4.456 4.170 0.000 0.000 0.293 122 I C -0.151 175.708 176.117 -0.431 0.000 0.992 122 I CA -0.255 60.881 61.300 -0.274 0.000 1.149 122 I CB 0.955 38.806 38.000 -0.247 0.000 1.315 122 I HN 0.435 nan 8.210 nan 0.000 0.446 123 H N 6.843 125.813 119.070 -0.167 0.000 2.632 123 H HA 0.229 4.785 4.556 0.000 0.000 0.258 123 H C -2.004 173.241 175.328 -0.139 0.000 1.278 123 H CA -1.513 54.461 56.048 -0.124 0.000 1.352 123 H CB 1.178 30.921 29.762 -0.032 0.000 1.418 123 H HN 0.358 nan 8.280 nan 0.000 0.513 124 P HA -0.243 nan 4.420 nan 0.000 0.216 124 P C 1.640 178.928 177.300 -0.021 0.000 1.167 124 P CA 1.323 64.347 63.100 -0.127 0.000 0.914 124 P CB 0.671 32.248 31.700 -0.206 0.000 0.793 125 E N -0.097 120.102 120.200 -0.002 0.000 2.021 125 E HA -0.217 4.133 4.350 0.000 0.000 0.200 125 E C 1.862 178.475 176.600 0.022 0.000 1.015 125 E CA 1.744 58.155 56.400 0.018 0.000 0.824 125 E CB -0.606 29.110 29.700 0.027 0.000 0.762 125 E HN 0.168 nan 8.360 nan 0.000 0.454 126 K N 0.146 120.566 120.400 0.033 0.000 2.002 126 K HA -0.140 4.180 4.320 0.000 0.000 0.209 126 K C 1.898 178.506 176.600 0.013 0.000 1.048 126 K CA 1.519 57.814 56.287 0.013 0.000 0.930 126 K CB -0.220 32.273 32.500 -0.012 0.000 0.714 126 K HN 0.125 nan 8.250 nan 0.000 0.438 127 D N 0.671 121.088 120.400 0.028 0.000 2.149 127 D HA -0.174 4.466 4.640 0.000 0.000 0.198 127 D C 1.781 178.092 176.300 0.018 0.000 0.990 127 D CA 1.190 55.202 54.000 0.020 0.000 0.839 127 D CB -0.121 40.692 40.800 0.021 0.000 0.948 127 D HN 0.050 nan 8.370 nan 0.000 0.460 128 M N 0.435 120.047 119.600 0.021 0.000 2.254 128 M HA 0.095 4.575 4.480 0.000 0.000 0.265 128 M C 1.925 178.237 176.300 0.020 0.000 1.066 128 M CA 1.184 56.499 55.300 0.026 0.000 1.123 128 M CB -0.572 32.047 32.600 0.031 0.000 1.388 128 M HN 0.007 nan 8.290 nan 0.000 0.425 129 G N -0.644 108.165 108.800 0.015 0.000 2.422 129 G HA2 -0.162 3.798 3.960 0.000 0.000 0.218 129 G HA3 -0.162 3.798 3.960 0.000 0.000 0.218 129 G C 1.465 176.370 174.900 0.008 0.000 1.146 129 G CA 1.291 46.397 45.100 0.010 0.000 0.769 129 G HN 0.523 nan 8.290 nan 0.000 0.547 130 V N -0.511 119.407 119.914 0.006 0.000 2.379 130 V HA -0.000 4.120 4.120 0.000 0.000 0.245 130 V C 2.406 178.506 176.094 0.010 0.000 1.044 130 V CA 2.353 64.656 62.300 0.004 0.000 1.036 130 V CB -0.554 31.269 31.823 0.000 0.000 0.664 130 V HN 0.322 nan 8.190 nan 0.000 0.453 131 K N -0.082 120.327 120.400 0.015 0.000 2.097 131 K HA -0.027 4.293 4.320 0.000 0.000 0.206 131 K C 2.207 178.820 176.600 0.023 0.000 1.049 131 K CA 1.645 57.943 56.287 0.019 0.000 0.933 131 K CB -0.317 32.197 32.500 0.023 0.000 0.717 131 K HN 0.407 nan 8.250 nan 0.000 0.442 132 I N 1.324 121.908 120.570 0.023 0.000 2.315 132 I HA -0.192 3.978 4.170 0.000 0.000 0.248 132 I C 2.478 178.609 176.117 0.024 0.000 1.117 132 I CA 1.078 62.394 61.300 0.026 0.000 1.404 132 I CB -1.350 36.664 38.000 0.023 0.000 1.071 132 I HN 0.082 nan 8.210 nan 0.000 0.419 133 A N 0.109 122.940 122.820 0.018 0.000 1.877 133 A HA -0.285 4.035 4.320 0.000 0.000 0.216 133 A C 2.280 179.876 177.584 0.020 0.000 1.186 133 A CA 1.990 54.036 52.037 0.016 0.000 0.620 133 A CB -0.700 18.305 19.000 0.009 0.000 0.822 133 A HN 0.417 nan 8.150 nan 0.000 0.443 134 Q N 0.337 120.148 119.800 0.019 0.000 2.096 134 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 134 Q C 2.179 178.199 176.000 0.033 0.000 0.982 134 Q CA 2.344 58.160 55.803 0.020 0.000 0.850 134 Q CB -0.499 28.247 28.738 0.014 0.000 0.901 134 Q HN 0.570 nan 8.270 nan 0.000 0.422 135 S N -0.106 115.619 115.700 0.041 0.000 2.368 135 S HA -0.073 4.397 4.470 0.000 0.000 0.224 135 S C 1.805 176.454 174.600 0.082 0.000 1.029 135 S CA 1.126 59.367 58.200 0.069 0.000 0.988 135 S CB -0.308 62.935 63.200 0.071 0.000 0.838 135 S HN 0.373 nan 8.310 nan 0.000 0.462 136 L N 0.986 122.242 121.223 0.055 0.000 2.017 136 L HA -0.127 4.213 4.340 0.000 0.000 0.208 136 L C 2.753 179.652 176.870 0.049 0.000 1.073 136 L CA 1.311 56.179 54.840 0.046 0.000 0.745 136 L CB -0.641 41.435 42.059 0.028 0.000 0.894 136 L HN 0.326 nan 8.230 nan 0.000 0.432 137 S N -0.363 115.362 115.700 0.042 0.000 2.383 137 S HA -0.221 4.249 4.470 0.000 0.000 0.229 137 S C 1.607 176.241 174.600 0.057 0.000 1.030 137 S CA 1.775 59.998 58.200 0.039 0.000 1.002 137 S CB -0.242 62.975 63.200 0.027 0.000 0.829 137 S HN 0.406 nan 8.310 nan 0.000 0.467 138 D N 1.027 121.475 120.400 0.079 0.000 2.144 138 D HA -0.050 4.590 4.640 0.000 0.000 0.200 138 D C 2.149 178.572 176.300 0.204 0.000 0.978 138 D CA 0.786 54.855 54.000 0.115 0.000 0.833 138 D CB -0.393 40.464 40.800 0.095 0.000 0.961 138 D HN 0.476 nan 8.370 nan 0.000 0.470 139 E N 0.693 121.006 120.200 0.190 0.000 2.097 139 E HA -0.174 4.176 4.350 0.000 0.000 0.196 139 E C 1.587 178.229 176.600 0.069 0.000 1.000 139 E CA 0.938 57.407 56.400 0.115 0.000 0.804 139 E CB -0.323 29.395 29.700 0.030 0.000 0.740 139 E HN 0.522 nan 8.360 nan 0.000 0.454 140 N N -0.321 118.415 118.700 0.060 0.000 2.335 140 N HA -0.048 4.692 4.740 0.000 0.000 0.197 140 N C 2.095 177.633 175.510 0.048 0.000 1.045 140 N CA 0.776 53.850 53.050 0.040 0.000 0.928 140 N CB 0.059 38.561 38.487 0.026 0.000 1.118 140 N HN -0.132 nan 8.380 nan 0.000 0.471 141 V N 2.389 122.329 119.914 0.044 0.000 2.222 141 V HA -0.255 3.865 4.120 0.000 0.000 0.252 141 V C 2.036 178.158 176.094 0.046 0.000 1.060 141 V CA 1.669 63.992 62.300 0.038 0.000 1.027 141 V CB -0.766 31.075 31.823 0.030 0.000 0.644 141 V HN 0.346 nan 8.190 nan 0.000 0.448 142 L N 0.901 122.161 121.223 0.062 0.000 2.749 142 L HA -0.007 4.333 4.340 0.000 0.000 0.245 142 L C 1.171 178.098 176.870 0.095 0.000 1.156 142 L CA 0.434 55.312 54.840 0.064 0.000 0.890 142 L CB -0.883 41.207 42.059 0.051 0.000 1.036 142 L HN 0.566 nan 8.230 nan 0.000 0.441 143 N N -1.814 116.938 118.700 0.087 0.000 2.690 143 N HA -0.306 4.434 4.740 0.000 0.000 0.249 143 N C 0.356 175.938 175.510 0.121 0.000 1.125 143 N CA 1.058 54.155 53.050 0.077 0.000 0.794 143 N CB -1.242 37.278 38.487 0.055 0.000 1.152 143 N HN 0.403 nan 8.380 nan 0.000 0.571 144 Y N 0.000 120.302 120.300 0.004 0.000 2.660 144 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 144 Y CA 0.000 58.103 58.100 0.004 0.000 1.940 144 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 144 Y HN 0.000 nan 8.280 nan 0.000 0.758