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 1q23_1_J DATA FIRST_RESID 5 DATA SEQUENCE ITGYTTVDIS QWHRKEHFEA FQSVAQCTYN QTVQLDITAF LKTVKKNKHK DATA SEQUENCE FYPAFIHILA RLMNAHPEFR MAMKDGELVI WDSVHPCYTV FHEQTETFSS DATA SEQUENCE LWSEYHDDFR QFLHIYSQDV ACYGENLAYF PKGFIENMFF VSANPWVSFT DATA SEQUENCE SFDLNVANMD NFFAPVFTMG KYYTQGDKVL MPLAIQVHHA VCDGFHVGRM DATA SEQUENCE LNELQQYCDE WQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.299 176.117 0.304 0.000 1.063 5 I CA 0.000 61.464 61.300 0.273 0.000 1.566 5 I CB 0.000 38.095 38.000 0.158 0.000 1.214 6 T N -0.078 114.624 114.554 0.246 0.000 3.483 6 T HA 0.721 5.072 4.350 0.000 0.000 0.329 6 T C -0.148 174.665 174.700 0.189 0.000 1.014 6 T CA -0.175 61.993 62.100 0.113 0.000 1.056 6 T CB 1.615 70.480 68.868 -0.005 0.000 1.090 6 T HN 0.448 nan 8.240 nan 0.000 0.460 7 G N 2.569 111.554 108.800 0.308 0.000 4.579 7 G HA2 0.508 4.469 3.960 0.000 0.000 0.237 7 G HA3 0.508 4.469 3.960 0.000 0.000 0.237 7 G C -0.886 174.247 174.900 0.388 0.000 2.441 7 G CA -0.756 44.475 45.100 0.218 0.000 0.613 7 G HN 0.946 nan 8.290 nan 0.000 0.284 8 Y N -1.371 119.030 120.300 0.169 0.000 2.581 8 Y HA 0.844 5.394 4.550 0.000 0.000 0.337 8 Y C -0.214 175.682 175.900 -0.006 0.000 1.108 8 Y CA -1.176 56.995 58.100 0.119 0.000 1.033 8 Y CB 1.223 39.740 38.460 0.095 0.000 1.318 8 Y HN 0.256 nan 8.280 nan 0.000 0.459 9 T N -0.208 114.375 114.554 0.048 0.000 2.929 9 T HA 0.574 4.924 4.350 0.000 0.000 0.284 9 T C -0.723 173.975 174.700 -0.004 0.000 1.014 9 T CA -0.435 61.638 62.100 -0.044 0.000 1.051 9 T CB 1.600 70.420 68.868 -0.081 0.000 1.028 9 T HN 0.902 nan 8.240 nan 0.000 0.485 10 T N 2.413 116.941 114.554 -0.043 0.000 2.797 10 T HA 0.580 4.930 4.350 0.000 0.000 0.279 10 T C -0.777 173.855 174.700 -0.113 0.000 0.991 10 T CA -0.548 61.535 62.100 -0.029 0.000 0.979 10 T CB 0.650 69.528 68.868 0.016 0.000 0.943 10 T HN 0.634 nan 8.240 nan 0.000 0.444 11 V N 4.727 124.541 119.914 -0.166 0.000 2.472 11 V HA 0.419 4.539 4.120 0.000 0.000 0.290 11 V C 0.017 175.989 176.094 -0.202 0.000 1.037 11 V CA -0.947 61.203 62.300 -0.249 0.000 0.908 11 V CB 1.706 33.287 31.823 -0.404 0.000 0.985 11 V HN 0.853 nan 8.190 nan 0.000 0.454 12 D N 3.008 123.296 120.400 -0.187 0.000 2.274 12 D HA 0.380 5.021 4.640 0.000 0.000 0.239 12 D C 0.548 176.763 176.300 -0.142 0.000 1.104 12 D CA -0.148 53.775 54.000 -0.129 0.000 0.840 12 D CB 1.377 42.126 40.800 -0.085 0.000 1.100 12 D HN 0.415 nan 8.370 nan 0.000 0.477 13 I N 2.323 122.846 120.570 -0.079 0.000 2.852 13 I HA -0.133 4.038 4.170 0.000 0.000 0.264 13 I C 2.282 178.461 176.117 0.102 0.000 1.179 13 I CA 0.416 61.732 61.300 0.027 0.000 1.480 13 I CB -0.017 37.997 38.000 0.024 0.000 1.111 13 I HN 0.469 nan 8.210 nan 0.000 0.441 14 S N 0.789 116.514 115.700 0.041 0.000 2.387 14 S HA -0.292 4.179 4.470 0.000 0.000 0.230 14 S C 1.745 176.368 174.600 0.038 0.000 1.035 14 S CA 1.369 59.594 58.200 0.041 0.000 1.014 14 S CB -0.440 62.771 63.200 0.018 0.000 0.836 14 S HN 0.568 nan 8.310 nan 0.000 0.466 15 Q N -1.081 118.731 119.800 0.020 0.000 2.247 15 Q HA 0.192 4.532 4.340 0.000 0.000 0.211 15 Q C -0.443 175.542 176.000 -0.024 0.000 0.861 15 Q CA -0.619 55.177 55.803 -0.013 0.000 0.949 15 Q CB 0.149 28.860 28.738 -0.045 0.000 1.115 15 Q HN 0.643 nan 8.270 nan 0.000 0.507 16 W N 2.540 123.733 121.300 -0.178 0.000 2.347 16 W HA -0.088 4.572 4.660 -0.000 0.000 0.333 16 W C 0.767 177.198 176.519 -0.147 0.000 1.383 16 W CA 0.187 57.413 57.345 -0.197 0.000 1.283 16 W CB 0.294 29.662 29.460 -0.154 0.000 1.253 16 W HN 0.287 nan 8.180 nan 0.000 0.563 17 H N 4.462 123.609 119.070 0.129 0.000 2.518 17 H HA -0.119 4.437 4.556 0.000 0.000 0.294 17 H C 1.431 176.589 175.328 -0.283 0.000 1.083 17 H CA 1.591 57.599 56.048 -0.067 0.000 1.264 17 H CB 0.146 29.892 29.762 -0.026 0.000 1.370 17 H HN 0.404 nan 8.280 nan 0.000 0.560 18 R N 0.613 120.682 120.500 -0.717 0.000 2.468 18 R HA 0.031 4.371 4.340 0.000 0.000 0.280 18 R C 1.887 177.836 176.300 -0.586 0.000 0.963 18 R CA -0.145 55.481 56.100 -0.790 0.000 1.083 18 R CB 0.443 29.946 30.300 -1.329 0.000 1.200 18 R HN 0.091 nan 8.270 nan 0.000 0.541 19 K N 2.065 122.267 120.400 -0.330 0.000 2.077 19 K HA -0.271 4.049 4.320 0.000 0.000 0.213 19 K C 1.779 178.403 176.600 0.040 0.000 1.051 19 K CA 2.043 58.310 56.287 -0.033 0.000 0.929 19 K CB 0.071 32.599 32.500 0.047 0.000 0.715 19 K HN 0.179 nan 8.250 nan 0.000 0.451 20 E N -1.478 118.717 120.200 -0.009 0.000 2.140 20 E HA -0.123 4.228 4.350 0.000 0.000 0.191 20 E C 1.775 178.234 176.600 -0.236 0.000 0.973 20 E CA 0.548 56.883 56.400 -0.109 0.000 0.829 20 E CB -0.002 29.597 29.700 -0.169 0.000 0.781 20 E HN 0.529 nan 8.360 nan 0.000 0.466 21 H N -0.146 118.786 119.070 -0.231 0.000 2.319 21 H HA -0.139 4.417 4.556 0.001 0.000 0.299 21 H C 1.738 176.894 175.328 -0.287 0.000 1.092 21 H CA 1.933 57.764 56.048 -0.361 0.000 1.302 21 H CB -0.582 29.113 29.762 -0.112 0.000 1.373 21 H HN 0.233 nan 8.280 nan 0.000 0.497 22 F N 1.563 121.474 119.950 -0.065 0.000 2.134 22 F HA -0.168 4.359 4.527 0.000 0.000 0.299 22 F C 2.173 178.000 175.800 0.045 0.000 1.097 22 F CA 1.477 59.502 58.000 0.042 0.000 1.264 22 F CB -0.037 38.939 39.000 -0.040 0.000 1.001 22 F HN 0.100 nan 8.300 nan 0.000 0.479 23 E N 0.302 120.508 120.200 0.010 0.000 2.031 23 E HA -0.212 4.138 4.350 0.000 0.000 0.193 23 E C 2.388 178.881 176.600 -0.180 0.000 0.994 23 E CA 1.175 57.525 56.400 -0.084 0.000 0.800 23 E CB -0.456 29.248 29.700 0.006 0.000 0.752 23 E HN 0.510 nan 8.360 nan 0.000 0.447 24 A N 0.643 123.307 122.820 -0.260 0.000 1.883 24 A HA -0.174 4.146 4.320 0.000 0.000 0.217 24 A C 1.895 179.351 177.584 -0.213 0.000 1.186 24 A CA 1.266 53.117 52.037 -0.309 0.000 0.624 24 A CB -0.984 17.721 19.000 -0.492 0.000 0.822 24 A HN 0.297 nan 8.150 nan 0.000 0.444 25 F N -0.658 119.234 119.950 -0.097 0.000 2.722 25 F HA -0.069 4.459 4.527 0.001 0.000 0.298 25 F C 2.217 178.007 175.800 -0.017 0.000 1.175 25 F CA 0.278 58.258 58.000 -0.033 0.000 1.462 25 F CB 0.193 39.203 39.000 0.017 0.000 1.111 25 F HN 0.222 nan 8.300 nan 0.000 0.592 26 Q N -0.235 119.548 119.800 -0.029 0.000 2.319 26 Q HA 0.066 4.406 4.340 0.000 0.000 0.202 26 Q C 1.221 177.228 176.000 0.012 0.000 0.896 26 Q CA 0.583 56.346 55.803 -0.067 0.000 0.942 26 Q CB 0.590 29.118 28.738 -0.351 0.000 1.083 26 Q HN 0.510 nan 8.270 nan 0.000 0.510 27 S N -1.910 113.805 115.700 0.025 0.000 4.659 27 S HA 0.003 4.474 4.470 0.000 0.000 0.164 27 S C 1.210 175.821 174.600 0.018 0.000 1.222 27 S CA 0.353 58.557 58.200 0.007 0.000 1.108 27 S CB -0.568 62.616 63.200 -0.027 0.000 2.063 27 S HN -0.015 nan 8.310 nan 0.000 0.747 28 V N 0.900 120.806 119.914 -0.013 0.000 2.788 28 V HA 0.627 4.747 4.120 0.000 0.000 0.251 28 V C 1.804 177.905 176.094 0.012 0.000 1.068 28 V CA 1.357 63.652 62.300 -0.008 0.000 1.090 28 V CB -0.549 31.256 31.823 -0.029 0.000 0.710 28 V HN 1.006 nan 8.190 nan 0.000 0.467 29 A N -0.003 122.828 122.820 0.018 0.000 2.462 29 A HA 0.303 4.624 4.320 0.000 0.000 0.261 29 A C 1.050 178.785 177.584 0.251 0.000 1.323 29 A CA -0.163 51.939 52.037 0.108 0.000 0.913 29 A CB -0.619 18.414 19.000 0.054 0.000 1.028 29 A HN 0.699 nan 8.150 nan 0.000 0.511 30 Q N 0.824 120.733 119.800 0.180 0.000 2.263 30 Q HA 0.283 4.623 4.340 0.000 0.000 0.289 30 Q C -0.242 175.826 176.000 0.115 0.000 1.061 30 Q CA 0.564 56.486 55.803 0.199 0.000 0.927 30 Q CB 0.050 28.882 28.738 0.157 0.000 1.154 30 Q HN 0.791 nan 8.270 nan 0.000 0.378 31 C N 0.642 119.970 119.300 0.046 0.000 3.321 31 C HA 0.862 5.322 4.460 0.000 0.000 0.329 31 C C -0.524 174.379 174.990 -0.146 0.000 1.394 31 C CA -0.865 58.145 59.018 -0.014 0.000 1.291 31 C CB 1.597 29.385 27.740 0.080 0.000 1.606 31 C HN 0.802 nan 8.230 nan 0.000 0.463 32 T N 0.284 114.802 114.554 -0.059 0.000 2.906 32 T HA 0.875 5.225 4.350 0.000 0.000 0.295 32 T C -1.636 173.112 174.700 0.081 0.000 1.061 32 T CA -0.303 61.742 62.100 -0.091 0.000 1.000 32 T CB 1.417 70.236 68.868 -0.082 0.000 1.103 32 T HN 1.522 nan 8.240 nan 0.000 0.486 33 Y N 0.687 120.942 120.300 -0.076 0.000 2.544 33 Y HA 0.748 5.299 4.550 0.000 0.000 0.342 33 Y C -0.900 174.978 175.900 -0.037 0.000 1.062 33 Y CA -1.246 56.821 58.100 -0.055 0.000 1.023 33 Y CB 0.861 39.274 38.460 -0.078 0.000 1.308 33 Y HN 0.529 nan 8.280 nan 0.000 0.457 34 N N 1.437 120.204 118.700 0.110 0.000 2.404 34 N HA 0.595 5.335 4.740 0.000 0.000 0.297 34 N C -1.742 173.844 175.510 0.126 0.000 1.163 34 N CA -1.000 52.089 53.050 0.064 0.000 0.864 34 N CB 2.052 40.571 38.487 0.054 0.000 1.247 34 N HN 0.707 nan 8.380 nan 0.000 0.510 35 Q N 0.230 120.102 119.800 0.119 0.000 2.320 35 Q HA 0.421 4.761 4.340 0.000 0.000 0.272 35 Q C -1.743 174.358 176.000 0.168 0.000 1.023 35 Q CA -0.587 55.300 55.803 0.140 0.000 0.855 35 Q CB 1.676 30.498 28.738 0.141 0.000 1.367 35 Q HN 0.574 nan 8.270 nan 0.000 0.406 36 T N 1.697 116.360 114.554 0.182 0.000 2.855 36 T HA 0.633 4.983 4.350 0.000 0.000 0.281 36 T C -1.228 173.586 174.700 0.191 0.000 1.007 36 T CA -0.521 61.724 62.100 0.242 0.000 1.009 36 T CB 1.639 70.700 68.868 0.321 0.000 0.983 36 T HN 0.375 nan 8.240 nan 0.000 0.455 37 V N 2.267 122.295 119.914 0.191 0.000 3.001 37 V HA 0.516 4.637 4.120 0.000 0.000 0.314 37 V C -1.348 174.821 176.094 0.124 0.000 1.099 37 V CA -0.842 61.541 62.300 0.138 0.000 0.989 37 V CB 2.293 34.181 31.823 0.108 0.000 1.040 37 V HN 0.712 nan 8.190 nan 0.000 0.434 38 Q N 4.405 124.267 119.800 0.104 0.000 2.571 38 Q HA 0.405 4.746 4.340 0.000 0.000 0.222 38 Q C -0.387 175.642 176.000 0.047 0.000 1.167 38 Q CA -0.060 55.800 55.803 0.095 0.000 0.966 38 Q CB 0.898 29.721 28.738 0.142 0.000 1.274 38 Q HN 0.676 nan 8.270 nan 0.000 0.552 39 L N 1.931 123.177 121.223 0.038 0.000 2.490 39 L HA 0.000 4.340 4.340 0.000 0.000 0.274 39 L C 0.549 177.416 176.870 -0.005 0.000 1.201 39 L CA 0.256 55.115 54.840 0.032 0.000 0.869 39 L CB 0.610 42.705 42.059 0.059 0.000 1.123 39 L HN 0.422 nan 8.230 nan 0.000 0.484 40 D N 5.306 125.707 120.400 0.001 0.000 2.422 40 D HA 0.092 4.733 4.640 0.000 0.000 0.227 40 D C 0.805 177.113 176.300 0.014 0.000 1.190 40 D CA -0.263 53.728 54.000 -0.014 0.000 0.905 40 D CB 0.537 41.334 40.800 -0.005 0.000 1.034 40 D HN 0.472 nan 8.370 nan 0.000 0.507 41 I N 0.549 121.125 120.570 0.010 0.000 3.810 41 I HA 0.079 4.249 4.170 0.000 0.000 0.322 41 I C 1.193 177.345 176.117 0.059 0.000 1.288 41 I CA -0.402 60.955 61.300 0.096 0.000 1.143 41 I CB 0.030 38.139 38.000 0.182 0.000 1.012 41 I HN -0.034 nan 8.210 nan 0.000 0.423 42 T N 1.753 116.306 114.554 -0.001 0.000 2.635 42 T HA -0.202 4.148 4.350 0.000 0.000 0.267 42 T C 2.118 176.827 174.700 0.015 0.000 1.040 42 T CA 2.162 64.246 62.100 -0.026 0.000 1.156 42 T CB -0.241 68.612 68.868 -0.024 0.000 0.863 42 T HN 0.631 nan 8.240 nan 0.000 0.430 43 A N 0.782 123.640 122.820 0.064 0.000 1.929 43 A HA 0.081 4.401 4.320 0.000 0.000 0.216 43 A C 2.029 179.699 177.584 0.144 0.000 1.176 43 A CA 1.105 53.195 52.037 0.089 0.000 0.628 43 A CB -0.870 18.189 19.000 0.097 0.000 0.816 43 A HN 0.476 nan 8.150 nan 0.000 0.444 44 F N 0.368 120.329 119.950 0.019 0.000 2.134 44 F HA -0.102 4.426 4.527 0.001 0.000 0.299 44 F C 1.812 177.622 175.800 0.017 0.000 1.097 44 F CA 1.488 59.496 58.000 0.012 0.000 1.264 44 F CB -0.229 38.725 39.000 -0.076 0.000 1.001 44 F HN 0.183 nan 8.300 nan 0.000 0.479 45 L N 0.284 121.414 121.223 -0.155 0.000 2.056 45 L HA -0.209 4.131 4.340 0.000 0.000 0.207 45 L C 2.355 179.128 176.870 -0.162 0.000 1.078 45 L CA 1.592 56.291 54.840 -0.235 0.000 0.749 45 L CB -0.504 41.423 42.059 -0.219 0.000 0.901 45 L HN 0.178 nan 8.230 nan 0.000 0.433 46 K N -0.750 119.599 120.400 -0.084 0.000 1.991 46 K HA -0.175 4.145 4.320 0.000 0.000 0.212 46 K C 1.851 178.439 176.600 -0.019 0.000 1.049 46 K CA 2.105 58.367 56.287 -0.041 0.000 0.932 46 K CB -0.547 31.944 32.500 -0.015 0.000 0.717 46 K HN 0.309 nan 8.250 nan 0.000 0.441 47 T N 1.429 115.995 114.554 0.020 0.000 2.653 47 T HA -0.169 4.181 4.350 0.000 0.000 0.268 47 T C 2.063 176.823 174.700 0.101 0.000 1.035 47 T CA 1.628 63.784 62.100 0.094 0.000 1.154 47 T CB -0.385 68.634 68.868 0.251 0.000 0.862 47 T HN -0.029 nan 8.240 nan 0.000 0.441 48 V N 0.965 120.847 119.914 -0.054 0.000 2.358 48 V HA -0.135 3.986 4.120 0.000 0.000 0.246 48 V C 2.486 178.598 176.094 0.030 0.000 1.047 48 V CA 1.584 63.869 62.300 -0.024 0.000 1.035 48 V CB -0.406 31.203 31.823 -0.356 0.000 0.658 48 V HN 0.451 nan 8.190 nan 0.000 0.452 49 K N 0.317 120.705 120.400 -0.019 0.000 2.062 49 K HA -0.156 4.164 4.320 0.000 0.000 0.205 49 K C 2.258 178.849 176.600 -0.014 0.000 1.051 49 K CA 1.452 57.734 56.287 -0.008 0.000 0.941 49 K CB -0.171 32.317 32.500 -0.020 0.000 0.719 49 K HN 0.564 nan 8.250 nan 0.000 0.440 50 K N 0.920 121.311 120.400 -0.015 0.000 2.002 50 K HA -0.086 4.234 4.320 0.000 0.000 0.209 50 K C 0.849 177.423 176.600 -0.044 0.000 1.048 50 K CA 1.012 57.286 56.287 -0.022 0.000 0.930 50 K CB -0.261 32.231 32.500 -0.013 0.000 0.714 50 K HN -0.006 nan 8.250 nan 0.000 0.438 51 N N 1.488 120.153 118.700 -0.060 0.000 2.221 51 N HA -0.018 4.722 4.740 0.000 0.000 0.239 51 N C -0.544 174.853 175.510 -0.188 0.000 1.328 51 N CA 0.438 53.389 53.050 -0.166 0.000 0.878 51 N CB 0.256 38.610 38.487 -0.221 0.000 1.083 51 N HN 0.148 nan 8.380 nan 0.000 0.471 52 K N 0.700 120.920 120.400 -0.301 0.000 2.562 52 K HA 0.272 4.593 4.320 0.000 0.000 0.206 52 K C -0.897 175.641 176.600 -0.102 0.000 1.033 52 K CA -0.324 55.880 56.287 -0.139 0.000 1.029 52 K CB 0.416 32.877 32.500 -0.065 0.000 1.393 52 K HN 0.375 nan 8.250 nan 0.000 0.539 53 H N 1.382 120.530 119.070 0.129 0.000 2.544 53 H HA 0.310 4.866 4.556 0.000 0.000 0.342 53 H C -0.044 175.379 175.328 0.158 0.000 1.185 53 H CA -0.619 55.541 56.048 0.187 0.000 1.264 53 H CB 1.251 31.195 29.762 0.304 0.000 1.607 53 H HN 0.281 nan 8.280 nan 0.000 0.550 54 K N 1.538 122.133 120.400 0.324 0.000 2.174 54 K HA 0.078 4.398 4.320 0.000 0.000 0.275 54 K C 0.674 177.434 176.600 0.266 0.000 1.015 54 K CA -0.449 55.995 56.287 0.262 0.000 0.933 54 K CB 1.390 34.028 32.500 0.229 0.000 1.025 54 K HN 0.401 nan 8.250 nan 0.000 0.463 55 F N 2.187 122.210 119.950 0.122 0.000 2.051 55 F HA -0.290 4.237 4.527 0.000 0.000 0.296 55 F C 2.149 178.080 175.800 0.218 0.000 1.122 55 F CA 1.437 59.506 58.000 0.115 0.000 1.201 55 F CB -0.231 38.835 39.000 0.111 0.000 0.978 55 F HN 0.681 nan 8.300 nan 0.000 0.472 56 Y N 2.275 122.752 120.300 0.294 0.000 2.014 56 Y HA -0.195 4.355 4.550 0.000 0.000 0.272 56 Y C -0.591 175.274 175.900 -0.059 0.000 1.164 56 Y CA 1.907 60.104 58.100 0.161 0.000 1.114 56 Y CB -2.264 36.297 38.460 0.168 0.000 0.961 56 Y HN 0.056 nan 8.280 nan 0.000 0.489 57 P HA -0.234 nan 4.420 nan 0.000 0.216 57 P C 1.405 178.741 177.300 0.060 0.000 1.153 57 P CA 2.585 65.374 63.100 -0.518 0.000 0.858 57 P CB -0.396 30.783 31.700 -0.868 0.000 0.789 58 A N -0.523 122.345 122.820 0.081 0.000 1.865 58 A HA -0.208 4.112 4.320 0.000 0.000 0.217 58 A C 2.219 179.623 177.584 -0.301 0.000 1.191 58 A CA 1.651 53.583 52.037 -0.175 0.000 0.623 58 A CB -1.841 16.899 19.000 -0.433 0.000 0.826 58 A HN 0.133 nan 8.150 nan 0.000 0.444 59 F N 0.316 120.034 119.950 -0.387 0.000 2.146 59 F HA -0.081 4.446 4.527 0.000 0.000 0.298 59 F C 2.033 177.619 175.800 -0.356 0.000 1.096 59 F CA 1.446 59.123 58.000 -0.539 0.000 1.275 59 F CB -0.194 38.491 39.000 -0.524 0.000 1.008 59 F HN 0.165 nan 8.300 nan 0.000 0.480 60 I N -0.598 119.911 120.570 -0.102 0.000 2.151 60 I HA -0.406 3.764 4.170 0.000 0.000 0.243 60 I C 2.628 178.658 176.117 -0.146 0.000 1.080 60 I CA 1.893 63.125 61.300 -0.113 0.000 1.339 60 I CB -0.802 37.115 38.000 -0.137 0.000 1.039 60 I HN 0.272 nan 8.210 nan 0.000 0.409 61 H N 1.123 120.066 119.070 -0.211 0.000 2.353 61 H HA -0.155 4.401 4.556 0.000 0.000 0.300 61 H C 2.462 177.676 175.328 -0.190 0.000 1.090 61 H CA 1.871 57.777 56.048 -0.237 0.000 1.327 61 H CB 0.108 29.901 29.762 0.051 0.000 1.383 61 H HN 0.269 nan 8.280 nan 0.000 0.508 62 I N 0.767 121.148 120.570 -0.314 0.000 2.127 62 I HA -0.351 3.819 4.170 0.000 0.000 0.241 62 I C 2.686 178.503 176.117 -0.499 0.000 1.075 62 I CA 1.030 62.088 61.300 -0.402 0.000 1.334 62 I CB -0.311 37.263 38.000 -0.709 0.000 1.040 62 I HN 0.254 nan 8.210 nan 0.000 0.405 63 L N 0.434 121.252 121.223 -0.676 0.000 1.990 63 L HA -0.293 4.047 4.340 0.000 0.000 0.213 63 L C 2.888 179.449 176.870 -0.516 0.000 1.072 63 L CA 1.722 56.139 54.840 -0.705 0.000 0.755 63 L CB -0.940 40.694 42.059 -0.709 0.000 0.889 63 L HN 0.300 nan 8.230 nan 0.000 0.432 64 A N -0.275 122.400 122.820 -0.241 0.000 1.917 64 A HA -0.240 4.080 4.320 0.000 0.000 0.219 64 A C 2.390 179.698 177.584 -0.461 0.000 1.182 64 A CA 1.681 53.590 52.037 -0.213 0.000 0.633 64 A CB -0.588 18.425 19.000 0.022 0.000 0.819 64 A HN 0.328 nan 8.150 nan 0.000 0.448 65 R N -0.942 119.383 120.500 -0.292 0.000 2.105 65 R HA -0.091 4.249 4.340 0.000 0.000 0.239 65 R C 2.056 178.238 176.300 -0.196 0.000 1.135 65 R CA 1.500 57.511 56.100 -0.148 0.000 0.967 65 R CB -0.473 29.858 30.300 0.052 0.000 0.861 65 R HN 0.563 nan 8.270 nan 0.000 0.442 66 L N -0.202 120.842 121.223 -0.298 0.000 2.072 66 L HA -0.148 4.192 4.340 0.000 0.000 0.205 66 L C 2.525 179.242 176.870 -0.254 0.000 1.079 66 L CA 0.742 55.406 54.840 -0.293 0.000 0.752 66 L CB -0.267 41.512 42.059 -0.468 0.000 0.906 66 L HN 0.141 nan 8.230 nan 0.000 0.436 67 M N -0.290 119.010 119.600 -0.499 0.000 2.108 67 M HA -0.211 4.269 4.480 0.000 0.000 0.261 67 M C 1.644 177.802 176.300 -0.238 0.000 1.066 67 M CA 1.598 56.616 55.300 -0.470 0.000 1.107 67 M CB -1.257 30.781 32.600 -0.937 0.000 1.356 67 M HN 0.288 nan 8.290 nan 0.000 0.406 68 N N -0.082 118.392 118.700 -0.376 0.000 2.515 68 N HA 0.094 4.834 4.740 0.000 0.000 0.191 68 N C 0.932 176.330 175.510 -0.187 0.000 1.182 68 N CA 0.629 53.474 53.050 -0.341 0.000 0.879 68 N CB 0.273 38.355 38.487 -0.675 0.000 0.984 68 N HN 0.309 nan 8.380 nan 0.000 0.453 69 A N -0.416 122.310 122.820 -0.156 0.000 2.469 69 A HA 0.140 4.460 4.320 0.000 0.000 0.245 69 A C -0.071 177.269 177.584 -0.407 0.000 1.221 69 A CA -0.012 51.881 52.037 -0.241 0.000 0.946 69 A CB 0.358 19.202 19.000 -0.260 0.000 1.049 69 A HN 0.170 nan 8.150 nan 0.000 0.529 70 H N -0.163 118.919 119.070 0.020 0.000 3.078 70 H HA 0.221 4.778 4.556 0.000 0.000 0.319 70 H C -2.383 172.951 175.328 0.009 0.000 0.995 70 H CA -1.393 54.688 56.048 0.056 0.000 1.417 70 H CB 1.888 31.773 29.762 0.204 0.000 1.598 70 H HN 0.083 nan 8.280 nan 0.000 0.515 71 P HA -0.129 nan 4.420 nan 0.000 0.223 71 P C 1.348 178.574 177.300 -0.123 0.000 1.151 71 P CA 0.794 63.867 63.100 -0.045 0.000 0.787 71 P CB 0.400 32.049 31.700 -0.086 0.000 0.788 72 E N -0.229 119.835 120.200 -0.227 0.000 2.463 72 E HA -0.149 4.201 4.350 0.000 0.000 0.201 72 E C 0.912 177.185 176.600 -0.545 0.000 1.045 72 E CA 0.876 57.027 56.400 -0.415 0.000 0.872 72 E CB -1.066 28.291 29.700 -0.571 0.000 0.797 72 E HN 0.340 nan 8.360 nan 0.000 0.538 73 F N 0.491 120.402 119.950 -0.066 0.000 2.695 73 F HA 0.308 4.835 4.527 0.001 0.000 0.303 73 F C 1.731 177.519 175.800 -0.020 0.000 1.091 73 F CA -0.308 57.643 58.000 -0.082 0.000 1.300 73 F CB 0.526 39.444 39.000 -0.137 0.000 1.071 73 F HN -0.156 nan 8.300 nan 0.000 0.578 74 R N 0.000 120.570 120.500 0.116 0.000 2.613 74 R HA 0.313 4.653 4.340 0.000 0.000 0.361 74 R C -0.011 176.325 176.300 0.059 0.000 1.072 74 R CA -0.119 56.099 56.100 0.196 0.000 1.089 74 R CB 0.333 30.727 30.300 0.156 0.000 1.343 74 R HN 0.227 nan 8.270 nan 0.000 0.571 75 M N 0.817 120.412 119.600 -0.008 0.000 2.255 75 M HA 0.458 4.938 4.480 0.000 0.000 0.336 75 M C 0.066 176.436 176.300 0.116 0.000 1.135 75 M CA -0.078 55.172 55.300 -0.082 0.000 1.145 75 M CB 1.462 33.965 32.600 -0.162 0.000 1.473 75 M HN 0.062 nan 8.290 nan 0.000 0.462 76 A N 2.702 125.535 122.820 0.021 0.000 2.594 76 A HA 0.770 5.090 4.320 0.000 0.000 0.295 76 A C -1.091 176.518 177.584 0.041 0.000 1.071 76 A CA -0.964 51.111 52.037 0.063 0.000 0.685 76 A CB 1.639 20.515 19.000 -0.207 0.000 1.285 76 A HN 0.758 nan 8.150 nan 0.000 0.405 77 M N 1.219 120.783 119.600 -0.060 0.000 2.233 77 M HA 0.513 4.993 4.480 0.000 0.000 0.355 77 M C -0.357 175.891 176.300 -0.086 0.000 1.191 77 M CA -0.163 55.115 55.300 -0.037 0.000 1.101 77 M CB 0.768 33.357 32.600 -0.018 0.000 1.592 77 M HN 0.694 nan 8.290 nan 0.000 0.461 78 K N 2.572 122.914 120.400 -0.097 0.000 2.687 78 K HA 0.267 4.587 4.320 0.000 0.000 0.249 78 K C -1.111 175.449 176.600 -0.065 0.000 0.994 78 K CA -0.043 56.169 56.287 -0.125 0.000 0.913 78 K CB 0.640 32.942 32.500 -0.329 0.000 1.202 78 K HN 0.629 nan 8.250 nan 0.000 0.460 79 D N 3.976 124.362 120.400 -0.024 0.000 2.701 79 D HA -0.216 4.424 4.640 0.000 0.000 0.235 79 D C 0.742 177.049 176.300 0.012 0.000 1.155 79 D CA 2.192 56.193 54.000 0.002 0.000 0.649 79 D CB -1.166 39.642 40.800 0.012 0.000 1.050 79 D HN 1.107 nan 8.370 nan 0.000 0.425 80 G N -1.314 107.495 108.800 0.016 0.000 2.195 80 G HA2 -0.295 3.665 3.960 0.000 0.000 0.246 80 G HA3 -0.295 3.665 3.960 0.000 0.000 0.246 80 G C -0.031 174.898 174.900 0.048 0.000 0.984 80 G CA 0.268 45.390 45.100 0.036 0.000 0.633 80 G HN 0.366 nan 8.290 nan 0.000 0.525 81 E N -0.090 120.122 120.200 0.021 0.000 2.183 81 E HA 0.552 4.902 4.350 0.000 0.000 0.271 81 E C -0.071 176.525 176.600 -0.008 0.000 0.919 81 E CA -1.121 55.287 56.400 0.014 0.000 0.781 81 E CB 1.927 31.627 29.700 0.001 0.000 1.140 81 E HN 0.211 nan 8.360 nan 0.000 0.402 82 L N 3.132 124.358 121.223 0.005 0.000 2.534 82 L HA 0.053 4.393 4.340 0.000 0.000 0.271 82 L C -0.573 176.190 176.870 -0.178 0.000 1.178 82 L CA 0.435 55.236 54.840 -0.065 0.000 0.907 82 L CB 0.288 42.234 42.059 -0.187 0.000 1.164 82 L HN 0.255 nan 8.230 nan 0.000 0.482 83 V N 6.318 126.081 119.914 -0.252 0.000 3.001 83 V HA 0.544 4.665 4.120 0.000 0.000 0.314 83 V C -0.361 175.473 176.094 -0.433 0.000 1.099 83 V CA -0.707 61.391 62.300 -0.337 0.000 0.989 83 V CB 2.463 33.977 31.823 -0.515 0.000 1.040 83 V HN 0.574 nan 8.190 nan 0.000 0.434 84 I N 2.109 122.475 120.570 -0.341 0.000 2.447 84 I HA 0.347 4.518 4.170 0.000 0.000 0.287 84 I C -0.893 175.149 176.117 -0.124 0.000 1.023 84 I CA -0.252 60.878 61.300 -0.283 0.000 1.083 84 I CB 1.691 39.580 38.000 -0.185 0.000 1.245 84 I HN 0.596 nan 8.210 nan 0.000 0.434 85 W N 5.135 126.458 121.300 0.039 0.000 2.190 85 W HA 0.105 4.765 4.660 0.001 0.000 0.330 85 W C 1.142 177.671 176.519 0.017 0.000 1.299 85 W CA -0.636 56.743 57.345 0.056 0.000 1.215 85 W CB 0.475 29.944 29.460 0.016 0.000 1.147 85 W HN 0.525 nan 8.180 nan 0.000 0.563 86 D N 0.731 121.314 120.400 0.305 0.000 2.149 86 D HA -0.127 4.514 4.640 0.000 0.000 0.198 86 D C 0.511 176.864 176.300 0.088 0.000 0.990 86 D CA 1.393 55.480 54.000 0.144 0.000 0.839 86 D CB 0.081 40.952 40.800 0.117 0.000 0.948 86 D HN 0.103 nan 8.370 nan 0.000 0.460 87 S N -1.192 114.555 115.700 0.079 0.000 2.536 87 S HA 0.521 4.991 4.470 0.000 0.000 0.271 87 S C -1.244 173.222 174.600 -0.223 0.000 1.134 87 S CA -0.875 57.273 58.200 -0.087 0.000 0.897 87 S CB 1.485 64.650 63.200 -0.059 0.000 1.094 87 S HN -0.037 nan 8.310 nan 0.000 0.473 88 V N 2.376 122.091 119.914 -0.331 0.000 2.680 88 V HA 0.722 4.842 4.120 0.000 0.000 0.309 88 V C -0.907 174.932 176.094 -0.424 0.000 1.052 88 V CA -0.758 61.351 62.300 -0.318 0.000 0.908 88 V CB 1.629 33.466 31.823 0.023 0.000 1.001 88 V HN 0.918 nan 8.190 nan 0.000 0.431 89 H N 3.061 122.184 119.070 0.089 0.000 2.472 89 H HA 0.543 5.099 4.556 0.000 0.000 0.338 89 H C -2.664 172.672 175.328 0.014 0.000 1.133 89 H CA -2.187 53.962 56.048 0.169 0.000 1.216 89 H CB 2.242 32.083 29.762 0.132 0.000 1.497 89 H HN 0.506 nan 8.280 nan 0.000 0.500 90 P HA 0.016 nan 4.420 nan 0.000 0.276 90 P C -0.226 177.094 177.300 0.034 0.000 1.235 90 P CA -0.165 62.724 63.100 -0.353 0.000 0.772 90 P CB 0.575 32.303 31.700 0.046 0.000 0.871 91 C N 6.724 125.927 119.300 -0.161 0.000 2.291 91 C HA 0.622 5.082 4.460 0.000 0.000 0.322 91 C C -0.539 174.575 174.990 0.206 0.000 1.205 91 C CA -0.515 58.556 59.018 0.088 0.000 1.495 91 C CB -1.758 26.059 27.740 0.128 0.000 2.127 91 C HN 0.610 nan 8.230 nan 0.000 0.452 92 Y N 2.698 123.137 120.300 0.231 0.000 2.587 92 Y HA 0.780 5.331 4.550 0.000 0.000 0.337 92 Y C 0.342 176.464 175.900 0.368 0.000 1.065 92 Y CA -0.962 57.306 58.100 0.280 0.000 1.126 92 Y CB 0.349 38.894 38.460 0.141 0.000 1.279 92 Y HN 0.544 nan 8.280 nan 0.000 0.489 93 T N 0.127 115.038 114.554 0.595 0.000 2.856 93 T HA 0.481 4.831 4.350 0.000 0.000 0.292 93 T C -0.588 174.424 174.700 0.520 0.000 0.980 93 T CA -0.738 61.639 62.100 0.462 0.000 1.091 93 T CB 1.330 70.404 68.868 0.343 0.000 0.936 93 T HN 0.874 nan 8.240 nan 0.000 0.503 94 V N 4.402 124.517 119.914 0.335 0.000 2.513 94 V HA 0.718 4.839 4.120 0.000 0.000 0.299 94 V C -1.291 174.828 176.094 0.041 0.000 1.035 94 V CA -1.300 61.134 62.300 0.222 0.000 0.889 94 V CB 1.234 33.147 31.823 0.150 0.000 0.988 94 V HN 0.875 nan 8.190 nan 0.000 0.440 95 F N 6.726 126.616 119.950 -0.100 0.000 2.427 95 F HA 0.609 5.136 4.527 0.000 0.000 0.346 95 F C -0.135 175.579 175.800 -0.143 0.000 1.120 95 F CA -0.510 57.456 58.000 -0.056 0.000 1.033 95 F CB 0.970 40.028 39.000 0.096 0.000 1.126 95 F HN 0.604 nan 8.300 nan 0.000 0.462 96 H N 6.651 125.435 119.070 -0.477 0.000 2.685 96 H HA 0.129 4.685 4.556 0.000 0.000 0.286 96 H C 1.021 175.933 175.328 -0.694 0.000 1.102 96 H CA -0.041 55.758 56.048 -0.416 0.000 1.254 96 H CB 0.969 30.610 29.762 -0.201 0.000 1.397 96 H HN 0.826 nan 8.280 nan 0.000 0.473 97 E N 2.428 122.346 120.200 -0.471 0.000 2.152 97 E HA -0.168 4.182 4.350 0.000 0.000 0.192 97 E C 0.609 177.113 176.600 -0.160 0.000 0.983 97 E CA 0.629 56.770 56.400 -0.432 0.000 0.818 97 E CB 0.358 30.007 29.700 -0.085 0.000 0.758 97 E HN 0.273 nan 8.360 nan 0.000 0.467 98 Q N 0.712 120.457 119.800 -0.092 0.000 2.112 98 Q HA -0.126 4.214 4.340 0.000 0.000 0.206 98 Q C 2.269 178.245 176.000 -0.040 0.000 0.987 98 Q CA 2.556 58.333 55.803 -0.044 0.000 0.858 98 Q CB -0.819 27.898 28.738 -0.034 0.000 0.905 98 Q HN 0.617 nan 8.270 nan 0.000 0.420 99 T N -3.248 111.273 114.554 -0.055 0.000 3.069 99 T HA 0.190 4.540 4.350 0.000 0.000 0.252 99 T C -0.092 174.605 174.700 -0.004 0.000 1.053 99 T CA 0.154 62.237 62.100 -0.028 0.000 0.964 99 T CB 0.068 68.916 68.868 -0.034 0.000 1.005 99 T HN 0.342 nan 8.240 nan 0.000 0.532 100 E N 1.787 121.963 120.200 -0.041 0.000 2.269 100 E HA -0.179 4.172 4.350 0.000 0.000 0.223 100 E C -0.125 176.578 176.600 0.172 0.000 1.244 100 E CA 0.645 57.087 56.400 0.071 0.000 0.713 100 E CB -2.257 27.542 29.700 0.165 0.000 1.178 100 E HN 0.874 nan 8.360 nan 0.000 0.370 101 T N -1.841 112.772 114.554 0.098 0.000 2.888 101 T HA 0.785 5.135 4.350 0.000 0.000 0.288 101 T C -0.339 174.575 174.700 0.356 0.000 1.063 101 T CA -1.007 61.235 62.100 0.236 0.000 1.010 101 T CB 1.742 70.683 68.868 0.122 0.000 1.214 101 T HN 0.315 nan 8.240 nan 0.000 0.533 102 F N -0.992 119.092 119.950 0.224 0.000 2.599 102 F HA 0.865 5.392 4.527 0.000 0.000 0.311 102 F C -1.017 174.893 175.800 0.185 0.000 1.076 102 F CA -0.919 57.186 58.000 0.174 0.000 0.937 102 F CB 1.773 40.922 39.000 0.249 0.000 1.282 102 F HN 0.620 nan 8.300 nan 0.000 0.460 103 S N 0.915 116.632 115.700 0.028 0.000 2.536 103 S HA 0.599 5.070 4.470 0.000 0.000 0.298 103 S C -1.125 173.517 174.600 0.070 0.000 1.083 103 S CA -0.905 57.271 58.200 -0.040 0.000 0.995 103 S CB 1.764 65.049 63.200 0.141 0.000 1.058 103 S HN 0.664 nan 8.310 nan 0.000 0.488 104 S N 3.059 118.633 115.700 -0.210 0.000 2.404 104 S HA 0.445 4.915 4.470 0.000 0.000 0.309 104 S C -0.172 174.273 174.600 -0.258 0.000 1.076 104 S CA -0.758 57.300 58.200 -0.236 0.000 1.095 104 S CB -0.306 62.653 63.200 -0.402 0.000 0.972 104 S HN 0.609 nan 8.310 nan 0.000 0.484 105 L N 1.979 123.016 121.223 -0.310 0.000 2.334 105 L HA 0.814 5.154 4.340 0.000 0.000 0.273 105 L C -0.520 176.061 176.870 -0.481 0.000 1.013 105 L CA -1.032 53.573 54.840 -0.391 0.000 0.816 105 L CB 1.163 42.967 42.059 -0.426 0.000 1.278 105 L HN 0.741 nan 8.230 nan 0.000 0.431 106 W N 1.917 123.100 121.300 -0.194 0.000 2.516 106 W HA 0.730 5.390 4.660 0.001 0.000 0.343 106 W C -1.346 175.217 176.519 0.073 0.000 1.094 106 W CA -0.899 56.410 57.345 -0.060 0.000 1.250 106 W CB 0.920 30.391 29.460 0.018 0.000 1.308 106 W HN 0.551 nan 8.180 nan 0.000 0.588 107 S N 1.175 117.246 115.700 0.619 0.000 2.526 107 S HA 0.150 4.621 4.470 0.000 0.000 0.293 107 S C -0.673 174.393 174.600 0.777 0.000 1.092 107 S CA -0.759 57.785 58.200 0.572 0.000 0.980 107 S CB 1.963 65.463 63.200 0.499 0.000 1.048 107 S HN 0.504 nan 8.310 nan 0.000 0.483 108 E N 2.173 122.746 120.200 0.622 0.000 2.498 108 E HA -0.054 4.296 4.350 0.000 0.000 0.252 108 E C -0.885 176.198 176.600 0.805 0.000 1.025 108 E CA -0.116 56.600 56.400 0.526 0.000 0.938 108 E CB 0.184 30.094 29.700 0.349 0.000 0.947 108 E HN 0.547 nan 8.360 nan 0.000 0.478 109 Y N 5.638 126.438 120.300 0.834 0.000 2.717 109 Y HA 0.025 4.575 4.550 0.000 0.000 0.330 109 Y C -0.622 175.584 175.900 0.511 0.000 1.217 109 Y CA 0.577 59.001 58.100 0.539 0.000 1.506 109 Y CB 0.389 38.992 38.460 0.240 0.000 1.268 109 Y HN 0.576 nan 8.280 nan 0.000 0.561 110 H N 5.932 124.838 119.070 -0.273 0.000 2.759 110 H HA 0.161 4.717 4.556 0.000 0.000 0.354 110 H C 0.120 175.025 175.328 -0.706 0.000 1.074 110 H CA -0.582 55.284 56.048 -0.303 0.000 1.226 110 H CB 1.519 31.332 29.762 0.085 0.000 1.648 110 H HN 0.849 nan 8.280 nan 0.000 0.529 111 D N 1.789 121.979 120.400 -0.351 0.000 2.312 111 D HA -0.141 4.499 4.640 0.000 0.000 0.211 111 D C 0.110 176.598 176.300 0.313 0.000 0.964 111 D CA 0.343 54.308 54.000 -0.057 0.000 0.877 111 D CB 0.207 41.077 40.800 0.117 0.000 0.924 111 D HN 0.303 nan 8.370 nan 0.000 0.515 112 D N -0.368 120.280 120.400 0.414 0.000 2.316 112 D HA 0.000 4.641 4.640 0.000 0.000 0.245 112 D C 0.662 177.001 176.300 0.065 0.000 1.171 112 D CA -0.684 53.434 54.000 0.196 0.000 0.856 112 D CB 0.309 41.140 40.800 0.051 0.000 1.090 112 D HN -0.145 nan 8.370 nan 0.000 0.476 113 F N 4.932 124.763 119.950 -0.199 0.000 2.087 113 F HA -0.264 4.263 4.527 0.000 0.000 0.299 113 F C 1.921 177.592 175.800 -0.215 0.000 1.100 113 F CA 1.734 59.437 58.000 -0.495 0.000 1.226 113 F CB 0.017 38.847 39.000 -0.283 0.000 0.983 113 F HN 0.398 nan 8.300 nan 0.000 0.479 114 R N -0.192 120.152 120.500 -0.260 0.000 2.073 114 R HA -0.168 4.172 4.340 0.000 0.000 0.234 114 R C 2.292 178.410 176.300 -0.302 0.000 1.134 114 R CA 1.670 57.573 56.100 -0.329 0.000 0.952 114 R CB -0.568 29.637 30.300 -0.157 0.000 0.850 114 R HN 0.317 nan 8.270 nan 0.000 0.433 115 Q N -0.377 119.243 119.800 -0.300 0.000 2.084 115 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 115 Q C 1.991 177.865 176.000 -0.210 0.000 0.978 115 Q CA 1.370 56.960 55.803 -0.356 0.000 0.844 115 Q CB -0.382 27.841 28.738 -0.859 0.000 0.898 115 Q HN 0.332 nan 8.270 nan 0.000 0.426 116 F N 1.159 120.939 119.950 -0.284 0.000 2.163 116 F HA -0.109 4.418 4.527 0.000 0.000 0.297 116 F C 2.037 177.763 175.800 -0.123 0.000 1.094 116 F CA 0.719 58.663 58.000 -0.093 0.000 1.290 116 F CB -0.296 38.727 39.000 0.038 0.000 1.017 116 F HN 0.032 nan 8.300 nan 0.000 0.483 117 L N 0.080 121.005 121.223 -0.496 0.000 2.079 117 L HA -0.298 4.042 4.340 0.000 0.000 0.210 117 L C 2.570 179.267 176.870 -0.288 0.000 1.081 117 L CA 2.221 56.737 54.840 -0.539 0.000 0.752 117 L CB -1.054 40.489 42.059 -0.860 0.000 0.896 117 L HN 0.351 nan 8.230 nan 0.000 0.433 118 H N 0.008 118.894 119.070 -0.308 0.000 2.321 118 H HA -0.184 4.373 4.556 0.000 0.000 0.300 118 H C 2.322 177.552 175.328 -0.164 0.000 1.087 118 H CA 2.277 58.211 56.048 -0.191 0.000 1.319 118 H CB 0.181 29.846 29.762 -0.162 0.000 1.379 118 H HN 0.375 nan 8.280 nan 0.000 0.501 119 I N 0.069 120.534 120.570 -0.176 0.000 2.226 119 I HA -0.297 3.873 4.170 0.000 0.000 0.245 119 I C 2.489 178.459 176.117 -0.246 0.000 1.100 119 I CA 1.192 62.386 61.300 -0.178 0.000 1.374 119 I CB -0.654 37.304 38.000 -0.070 0.000 1.057 119 I HN 0.240 nan 8.210 nan 0.000 0.413 120 Y N 1.314 121.285 120.300 -0.549 0.000 2.081 120 Y HA -0.364 4.186 4.550 0.000 0.000 0.280 120 Y C 2.747 178.504 175.900 -0.239 0.000 1.163 120 Y CA 2.197 60.016 58.100 -0.467 0.000 1.135 120 Y CB -0.342 37.715 38.460 -0.671 0.000 0.970 120 Y HN 0.062 nan 8.280 nan 0.000 0.498 121 S N -0.334 115.282 115.700 -0.141 0.000 2.399 121 S HA -0.221 4.249 4.470 0.000 0.000 0.231 121 S C 1.795 176.266 174.600 -0.215 0.000 1.022 121 S CA 1.337 59.450 58.200 -0.145 0.000 0.983 121 S CB -0.300 62.842 63.200 -0.097 0.000 0.803 121 S HN 0.460 nan 8.310 nan 0.000 0.480 122 Q N 1.212 120.857 119.800 -0.260 0.000 2.123 122 Q HA -0.017 4.323 4.340 0.000 0.000 0.199 122 Q C 1.535 177.448 176.000 -0.145 0.000 0.966 122 Q CA 1.139 56.817 55.803 -0.209 0.000 0.845 122 Q CB -0.208 28.399 28.738 -0.218 0.000 0.907 122 Q HN 0.385 nan 8.270 nan 0.000 0.439 123 D N -1.129 119.180 120.400 -0.151 0.000 2.183 123 D HA -0.087 4.553 4.640 0.000 0.000 0.203 123 D C 1.716 177.985 176.300 -0.051 0.000 0.969 123 D CA 0.739 54.705 54.000 -0.057 0.000 0.842 123 D CB 0.286 41.026 40.800 -0.100 0.000 0.957 123 D HN 0.098 nan 8.370 nan 0.000 0.484 124 V N 1.883 121.683 119.914 -0.191 0.000 2.229 124 V HA -0.228 3.892 4.120 0.000 0.000 0.243 124 V C 2.683 178.742 176.094 -0.058 0.000 1.042 124 V CA 1.815 64.036 62.300 -0.131 0.000 1.000 124 V CB -1.008 30.677 31.823 -0.230 0.000 0.637 124 V HN 0.148 nan 8.190 nan 0.000 0.446 125 A N -1.370 121.397 122.820 -0.088 0.000 1.985 125 A HA -0.359 3.961 4.320 0.000 0.000 0.223 125 A C 2.325 179.847 177.584 -0.104 0.000 1.189 125 A CA 2.735 54.724 52.037 -0.080 0.000 0.658 125 A CB -1.177 17.765 19.000 -0.096 0.000 0.820 125 A HN 0.610 nan 8.150 nan 0.000 0.464 126 C N -3.420 115.794 119.300 -0.143 0.000 2.602 126 C HA 0.165 4.625 4.460 0.000 0.000 0.282 126 C C 2.181 176.978 174.990 -0.322 0.000 1.313 126 C CA 0.912 59.759 59.018 -0.286 0.000 1.699 126 C CB -0.932 26.530 27.740 -0.463 0.000 2.124 126 C HN 0.718 nan 8.230 nan 0.000 0.509 127 Y N 0.429 120.675 120.300 -0.089 0.000 2.457 127 Y HA 0.241 4.792 4.550 0.000 0.000 0.263 127 Y C 2.273 178.163 175.900 -0.017 0.000 1.164 127 Y CA 0.563 58.620 58.100 -0.071 0.000 1.274 127 Y CB -0.691 37.700 38.460 -0.114 0.000 1.097 127 Y HN 0.352 nan 8.280 nan 0.000 0.523 128 G N 0.396 109.261 108.800 0.108 0.000 2.479 128 G HA2 -0.178 3.782 3.960 0.000 0.000 0.220 128 G HA3 -0.178 3.782 3.960 0.000 0.000 0.220 128 G C 1.288 176.307 174.900 0.198 0.000 1.115 128 G CA 0.853 46.038 45.100 0.142 0.000 0.757 128 G HN 0.341 nan 8.290 nan 0.000 0.560 129 E N 0.449 120.696 120.200 0.079 0.000 2.501 129 E HA 0.046 4.397 4.350 0.000 0.000 0.200 129 E C 0.074 176.595 176.600 -0.131 0.000 1.016 129 E CA -0.468 55.922 56.400 -0.016 0.000 0.921 129 E CB 0.155 29.836 29.700 -0.032 0.000 1.034 129 E HN 0.253 nan 8.360 nan 0.000 0.468 130 N N 1.624 120.293 118.700 -0.053 0.000 2.458 130 N HA 0.056 4.796 4.740 0.000 0.000 0.270 130 N C 0.513 175.923 175.510 -0.166 0.000 1.102 130 N CA -0.044 52.967 53.050 -0.064 0.000 0.967 130 N CB 0.899 39.426 38.487 0.067 0.000 1.078 130 N HN 0.064 nan 8.380 nan 0.000 0.471 131 L N 1.890 122.998 121.223 -0.192 0.000 2.611 131 L HA 0.284 4.624 4.340 0.000 0.000 0.229 131 L C 1.068 177.905 176.870 -0.056 0.000 1.137 131 L CA -0.364 54.346 54.840 -0.217 0.000 0.901 131 L CB -0.475 41.462 42.059 -0.204 0.000 1.098 131 L HN 0.481 nan 8.230 nan 0.000 0.456 132 A N -0.466 122.353 122.820 -0.000 0.000 2.520 132 A HA -0.127 4.193 4.320 0.000 0.000 0.235 132 A C 0.855 178.486 177.584 0.078 0.000 1.065 132 A CA 0.059 52.131 52.037 0.058 0.000 0.764 132 A CB 0.047 19.094 19.000 0.079 0.000 1.002 132 A HN 0.314 nan 8.150 nan 0.000 0.502 133 Y N 1.668 121.924 120.300 -0.073 0.000 2.200 133 Y HA -0.022 4.529 4.550 0.000 0.000 0.290 133 Y C 0.198 175.924 175.900 -0.291 0.000 1.137 133 Y CA 1.074 59.035 58.100 -0.231 0.000 1.163 133 Y CB -0.212 38.166 38.460 -0.136 0.000 0.988 133 Y HN 0.477 nan 8.280 nan 0.000 0.518 134 F N 1.301 121.215 119.950 -0.060 0.000 2.366 134 F HA 0.333 4.860 4.527 0.001 0.000 0.357 134 F C -1.714 174.059 175.800 -0.045 0.000 1.107 134 F CA -2.214 55.729 58.000 -0.095 0.000 1.208 134 F CB 0.960 39.915 39.000 -0.076 0.000 1.464 134 F HN -0.086 nan 8.300 nan 0.000 0.501 135 P HA -0.203 nan 4.420 nan 0.000 0.213 135 P C 1.375 178.542 177.300 -0.220 0.000 1.170 135 P CA 1.410 64.487 63.100 -0.037 0.000 0.898 135 P CB 0.244 31.923 31.700 -0.035 0.000 0.787 136 K N -0.433 119.662 120.400 -0.507 0.000 2.551 136 K HA 0.144 4.465 4.320 0.000 0.000 0.192 136 K C 0.874 177.406 176.600 -0.114 0.000 1.027 136 K CA 0.551 56.390 56.287 -0.747 0.000 1.059 136 K CB -0.690 31.010 32.500 -1.335 0.000 0.831 136 K HN 0.251 nan 8.250 nan 0.000 0.508 137 G N 1.663 110.520 108.800 0.095 0.000 2.828 137 G HA2 -0.285 3.675 3.960 0.000 0.000 0.463 137 G HA3 -0.285 3.675 3.960 0.000 0.000 0.463 137 G C -0.612 174.508 174.900 0.367 0.000 1.394 137 G CA -0.304 44.914 45.100 0.196 0.000 0.862 137 G HN 0.301 nan 8.290 nan 0.000 0.540 138 F N 0.149 120.092 119.950 -0.012 0.000 2.477 138 F HA 0.784 5.311 4.527 0.000 0.000 0.335 138 F C 0.338 176.011 175.800 -0.211 0.000 1.130 138 F CA -1.615 56.291 58.000 -0.157 0.000 0.948 138 F CB 0.887 39.491 39.000 -0.661 0.000 1.154 138 F HN 0.842 nan 8.300 nan 0.000 0.439 139 I N 1.052 121.506 120.570 -0.193 0.000 2.797 139 I HA 0.473 4.643 4.170 0.000 0.000 0.310 139 I C 0.605 176.616 176.117 -0.177 0.000 0.990 139 I CA -0.616 60.469 61.300 -0.358 0.000 1.228 139 I CB 1.520 39.100 38.000 -0.700 0.000 1.406 139 I HN 0.758 nan 8.210 nan 0.000 0.534 140 E N 1.674 121.710 120.200 -0.275 0.000 2.274 140 E HA -0.098 4.253 4.350 0.000 0.000 0.194 140 E C -0.264 176.001 176.600 -0.558 0.000 0.996 140 E CA 0.648 56.906 56.400 -0.237 0.000 0.840 140 E CB -0.101 29.447 29.700 -0.253 0.000 0.772 140 E HN 0.725 nan 8.360 nan 0.000 0.491 141 N N 1.216 119.426 118.700 -0.817 0.000 2.976 141 N HA 0.162 4.902 4.740 0.000 0.000 0.255 141 N C -0.609 174.654 175.510 -0.412 0.000 1.312 141 N CA -0.158 52.291 53.050 -1.002 0.000 0.897 141 N CB 0.050 37.703 38.487 -1.390 0.000 1.184 141 N HN -0.003 nan 8.380 nan 0.000 0.497 142 M N -0.624 118.819 119.600 -0.262 0.000 2.591 142 M HA 0.689 5.169 4.480 0.000 0.000 0.306 142 M C -0.880 175.263 176.300 -0.262 0.000 1.190 142 M CA -1.225 53.929 55.300 -0.243 0.000 0.889 142 M CB 2.039 34.438 32.600 -0.336 0.000 1.728 142 M HN 0.099 nan 8.290 nan 0.000 0.458 143 F N -0.280 119.475 119.950 -0.325 0.000 2.541 143 F HA 0.917 5.444 4.527 0.000 0.000 0.331 143 F C -1.738 173.862 175.800 -0.333 0.000 1.057 143 F CA -1.169 56.643 58.000 -0.314 0.000 0.975 143 F CB 1.018 40.002 39.000 -0.026 0.000 1.246 143 F HN 0.437 nan 8.300 nan 0.000 0.484 144 F N 1.165 121.222 119.950 0.178 0.000 2.480 144 F HA 0.692 5.219 4.527 0.000 0.000 0.329 144 F C -0.598 175.377 175.800 0.291 0.000 1.091 144 F CA -1.200 56.908 58.000 0.179 0.000 0.972 144 F CB 2.129 41.296 39.000 0.278 0.000 1.150 144 F HN 0.307 nan 8.300 nan 0.000 0.467 145 V N 2.057 122.241 119.914 0.450 0.000 2.569 145 V HA 0.366 4.487 4.120 0.000 0.000 0.301 145 V C -0.900 175.463 176.094 0.450 0.000 1.044 145 V CA -0.928 61.653 62.300 0.469 0.000 0.874 145 V CB 1.875 33.918 31.823 0.367 0.000 1.002 145 V HN 0.808 nan 8.190 nan 0.000 0.424 146 S N 3.415 119.327 115.700 0.353 0.000 2.480 146 S HA 0.790 5.260 4.470 0.000 0.000 0.286 146 S C 0.118 174.836 174.600 0.197 0.000 1.180 146 S CA -0.514 57.820 58.200 0.224 0.000 1.075 146 S CB 1.803 65.023 63.200 0.033 0.000 0.996 146 S HN 1.088 nan 8.310 nan 0.000 0.487 147 A N 2.613 125.520 122.820 0.144 0.000 2.279 147 A HA 0.413 4.734 4.320 0.000 0.000 0.306 147 A C 0.223 177.681 177.584 -0.210 0.000 1.300 147 A CA -0.720 51.268 52.037 -0.081 0.000 0.925 147 A CB -0.388 18.335 19.000 -0.461 0.000 1.152 147 A HN 0.941 nan 8.150 nan 0.000 0.544 148 N N 4.584 123.174 118.700 -0.183 0.000 2.976 148 N HA 0.259 5.000 4.740 0.000 0.000 0.255 148 N C -2.058 173.272 175.510 -0.300 0.000 1.312 148 N CA -1.787 51.175 53.050 -0.147 0.000 0.897 148 N CB 1.280 39.794 38.487 0.045 0.000 1.184 148 N HN 0.349 nan 8.380 nan 0.000 0.497 149 P HA -0.003 nan 4.420 nan 0.000 0.245 149 P C 0.766 177.669 177.300 -0.661 0.000 1.212 149 P CA 0.280 62.931 63.100 -0.749 0.000 0.774 149 P CB 0.016 31.176 31.700 -0.900 0.000 0.999 150 W N 0.085 121.292 121.300 -0.155 0.000 2.453 150 W HA 0.093 4.753 4.660 0.000 0.000 0.289 150 W C 0.369 176.839 176.519 -0.081 0.000 1.215 150 W CA 0.298 57.569 57.345 -0.123 0.000 1.297 150 W CB -0.299 29.091 29.460 -0.118 0.000 1.113 150 W HN -0.276 nan 8.180 nan 0.000 0.551 151 V N 0.935 120.963 119.914 0.190 0.000 2.495 151 V HA 0.205 4.325 4.120 0.000 0.000 0.298 151 V C 0.224 176.352 176.094 0.057 0.000 1.031 151 V CA -0.637 61.761 62.300 0.164 0.000 0.871 151 V CB 1.719 33.720 31.823 0.296 0.000 0.988 151 V HN -0.189 nan 8.190 nan 0.000 0.432 152 S N 5.455 121.137 115.700 -0.030 0.000 3.940 152 S HA 0.359 4.829 4.470 0.000 0.000 0.210 152 S C -0.141 174.384 174.600 -0.126 0.000 1.419 152 S CA -0.458 57.649 58.200 -0.155 0.000 0.912 152 S CB -0.879 62.187 63.200 -0.222 0.000 1.489 152 S HN 0.564 nan 8.310 nan 0.000 0.469 153 F N 0.389 120.357 119.950 0.030 0.000 2.418 153 F HA 0.447 4.975 4.527 0.000 0.000 0.341 153 F C 1.414 177.249 175.800 0.058 0.000 1.120 153 F CA -0.756 57.278 58.000 0.057 0.000 1.232 153 F CB 0.008 39.089 39.000 0.134 0.000 1.175 153 F HN 0.236 nan 8.300 nan 0.000 0.569 154 T N -2.130 112.602 114.554 0.297 0.000 3.060 154 T HA 0.253 4.603 4.350 0.000 0.000 0.249 154 T C 0.359 175.239 174.700 0.301 0.000 1.079 154 T CA 0.300 62.540 62.100 0.234 0.000 1.013 154 T CB -0.278 68.656 68.868 0.109 0.000 0.975 154 T HN 0.617 nan 8.240 nan 0.000 0.518 155 S N 0.079 115.984 115.700 0.342 0.000 2.547 155 S HA 0.694 5.164 4.470 0.000 0.000 0.281 155 S C -2.097 172.542 174.600 0.065 0.000 1.118 155 S CA -0.859 57.468 58.200 0.212 0.000 0.947 155 S CB 1.328 64.574 63.200 0.077 0.000 1.053 155 S HN 0.410 nan 8.310 nan 0.000 0.482 156 F N 3.551 123.364 119.950 -0.229 0.000 2.562 156 F HA 0.547 5.074 4.527 0.000 0.000 0.319 156 F C -1.385 174.308 175.800 -0.179 0.000 1.154 156 F CA -0.483 57.241 58.000 -0.461 0.000 0.931 156 F CB 1.341 39.674 39.000 -1.112 0.000 1.198 156 F HN 0.469 nan 8.300 nan 0.000 0.444 157 D N 7.308 127.317 120.400 -0.652 0.000 2.757 157 D HA 0.286 4.926 4.640 0.000 0.000 0.249 157 D C -1.194 174.842 176.300 -0.440 0.000 1.168 157 D CA -0.344 53.451 54.000 -0.342 0.000 0.870 157 D CB 3.202 43.884 40.800 -0.197 0.000 1.411 157 D HN 0.479 nan 8.370 nan 0.000 0.525 158 L N 2.336 123.455 121.223 -0.174 0.000 2.275 158 L HA 0.342 4.682 4.340 0.000 0.000 0.288 158 L C -0.155 176.693 176.870 -0.037 0.000 1.046 158 L CA -0.354 54.440 54.840 -0.077 0.000 0.805 158 L CB 0.963 43.083 42.059 0.102 0.000 1.193 158 L HN 0.361 nan 8.230 nan 0.000 0.426 159 N N 4.368 123.035 118.700 -0.056 0.000 2.776 159 N HA 0.198 4.939 4.740 0.000 0.000 0.245 159 N C -1.090 174.400 175.510 -0.034 0.000 1.121 159 N CA -0.524 52.505 53.050 -0.036 0.000 0.852 159 N CB 1.334 39.789 38.487 -0.054 0.000 1.142 159 N HN 0.309 nan 8.380 nan 0.000 0.514 160 V N 2.666 122.568 119.914 -0.020 0.000 2.572 160 V HA 0.085 4.205 4.120 0.000 0.000 0.291 160 V C 1.466 177.532 176.094 -0.047 0.000 1.039 160 V CA 0.306 62.565 62.300 -0.070 0.000 1.055 160 V CB 1.085 32.845 31.823 -0.105 0.000 0.969 160 V HN 0.782 nan 8.190 nan 0.000 0.482 161 A N 4.654 127.438 122.820 -0.060 0.000 1.929 161 A HA -0.020 4.300 4.320 0.000 0.000 0.216 161 A C 1.151 178.719 177.584 -0.026 0.000 1.176 161 A CA 0.955 52.970 52.037 -0.037 0.000 0.628 161 A CB -0.212 18.766 19.000 -0.037 0.000 0.816 161 A HN 0.817 nan 8.150 nan 0.000 0.444 162 N N 0.200 118.873 118.700 -0.044 0.000 2.524 162 N HA 0.424 5.164 4.740 0.000 0.000 0.261 162 N C 0.234 175.743 175.510 -0.002 0.000 0.998 162 N CA -0.318 52.721 53.050 -0.019 0.000 0.915 162 N CB 0.713 39.183 38.487 -0.027 0.000 1.187 162 N HN 0.344 nan 8.380 nan 0.000 0.507 163 M N 0.277 119.924 119.600 0.079 0.000 2.493 163 M HA 0.367 4.847 4.480 0.000 0.000 0.244 163 M C -0.770 175.712 176.300 0.302 0.000 1.182 163 M CA -0.341 55.089 55.300 0.218 0.000 0.981 163 M CB 0.010 32.712 32.600 0.171 0.000 1.551 163 M HN 0.070 nan 8.290 nan 0.000 0.476 164 D N 3.338 123.834 120.400 0.160 0.000 2.382 164 D HA 0.068 4.708 4.640 0.000 0.000 0.259 164 D C 0.244 176.560 176.300 0.025 0.000 1.224 164 D CA 0.783 54.853 54.000 0.117 0.000 0.894 164 D CB 0.299 41.126 40.800 0.045 0.000 1.127 164 D HN 0.373 nan 8.370 nan 0.000 0.487 165 N N 1.549 120.171 118.700 -0.130 0.000 2.800 165 N HA -0.273 4.467 4.740 0.000 0.000 0.250 165 N C -0.234 174.897 175.510 -0.632 0.000 1.078 165 N CA 0.346 52.951 53.050 -0.742 0.000 0.804 165 N CB -1.627 36.585 38.487 -0.457 0.000 1.135 165 N HN 0.364 nan 8.380 nan 0.000 0.565 166 F N 1.427 121.284 119.950 -0.155 0.000 2.515 166 F HA 0.323 4.850 4.527 0.000 0.000 0.353 166 F C 0.358 176.350 175.800 0.319 0.000 1.213 166 F CA -1.025 57.036 58.000 0.102 0.000 1.194 166 F CB -0.504 38.616 39.000 0.200 0.000 1.488 166 F HN -0.110 nan 8.300 nan 0.000 0.619 167 F N 3.106 123.090 119.950 0.056 0.000 2.731 167 F HA 0.382 4.909 4.527 0.000 0.000 0.298 167 F C 1.491 177.238 175.800 -0.089 0.000 1.106 167 F CA -0.258 57.708 58.000 -0.057 0.000 1.329 167 F CB -1.126 37.866 39.000 -0.013 0.000 1.100 167 F HN 0.399 nan 8.300 nan 0.000 0.592 168 A N 3.123 126.001 122.820 0.097 0.000 2.491 168 A HA 0.362 4.682 4.320 0.000 0.000 0.261 168 A C -2.165 175.432 177.584 0.021 0.000 1.101 168 A CA -1.066 51.064 52.037 0.154 0.000 0.772 168 A CB -0.769 18.458 19.000 0.379 0.000 1.043 168 A HN -0.103 nan 8.150 nan 0.000 0.501 169 P HA 0.253 nan 4.420 nan 0.000 0.269 169 P C -0.687 176.707 177.300 0.157 0.000 1.209 169 P CA -0.074 63.017 63.100 -0.015 0.000 0.776 169 P CB 0.725 32.337 31.700 -0.148 0.000 0.876 170 V N 3.695 123.622 119.914 0.021 0.000 2.378 170 V HA 0.385 4.505 4.120 0.000 0.000 0.288 170 V C -0.194 175.898 176.094 -0.004 0.000 1.016 170 V CA -0.268 62.144 62.300 0.186 0.000 0.840 170 V CB 0.337 32.322 31.823 0.270 0.000 0.994 170 V HN 0.363 nan 8.190 nan 0.000 0.431 171 F N 1.926 122.051 119.950 0.292 0.000 2.480 171 F HA 0.660 5.188 4.527 0.001 0.000 0.329 171 F C 0.628 176.551 175.800 0.206 0.000 1.091 171 F CA -0.417 57.725 58.000 0.237 0.000 0.972 171 F CB 2.374 41.536 39.000 0.270 0.000 1.150 171 F HN 0.314 nan 8.300 nan 0.000 0.467 172 T N 4.537 119.301 114.554 0.350 0.000 2.881 172 T HA 0.481 4.832 4.350 0.000 0.000 0.291 172 T C -0.365 174.479 174.700 0.239 0.000 0.990 172 T CA -0.695 61.472 62.100 0.111 0.000 0.976 172 T CB 0.922 69.568 68.868 -0.371 0.000 0.970 172 T HN 0.367 nan 8.240 nan 0.000 0.438 173 M N 2.192 121.905 119.600 0.188 0.000 2.318 173 M HA 0.630 5.110 4.480 0.000 0.000 0.347 173 M C 0.852 177.190 176.300 0.063 0.000 1.175 173 M CA -0.762 54.604 55.300 0.111 0.000 1.075 173 M CB 1.114 33.719 32.600 0.008 0.000 1.614 173 M HN 0.663 nan 8.290 nan 0.000 0.456 174 G N 1.162 109.850 108.800 -0.186 0.000 2.613 174 G HA2 0.466 4.426 3.960 0.000 0.000 0.303 174 G HA3 0.466 4.426 3.960 0.000 0.000 0.303 174 G C -1.198 173.528 174.900 -0.290 0.000 1.312 174 G CA -0.787 44.088 45.100 -0.375 0.000 1.036 174 G HN 0.765 nan 8.290 nan 0.000 0.513 175 K N -0.132 120.108 120.400 -0.267 0.000 2.297 175 K HA 0.250 4.571 4.320 0.000 0.000 0.286 175 K C -0.386 176.105 176.600 -0.182 0.000 1.053 175 K CA -0.633 55.462 56.287 -0.320 0.000 0.940 175 K CB 0.364 32.686 32.500 -0.297 0.000 1.019 175 K HN 0.513 nan 8.250 nan 0.000 0.475 176 Y N 2.669 122.873 120.300 -0.161 0.000 2.330 176 Y HA 0.300 4.850 4.550 0.000 0.000 0.341 176 Y C -0.514 175.387 175.900 0.003 0.000 1.278 176 Y CA -0.667 57.356 58.100 -0.127 0.000 1.453 176 Y CB 0.001 38.322 38.460 -0.232 0.000 1.342 176 Y HN 0.583 nan 8.280 nan 0.000 0.590 177 Y N -2.674 117.721 120.300 0.158 0.000 2.670 177 Y HA 0.609 5.159 4.550 0.000 0.000 0.334 177 Y C -0.905 175.044 175.900 0.081 0.000 1.185 177 Y CA -1.600 56.546 58.100 0.076 0.000 1.053 177 Y CB 0.965 39.423 38.460 -0.003 0.000 1.298 177 Y HN 0.723 nan 8.280 nan 0.000 0.459 178 T N 2.265 116.904 114.554 0.141 0.000 2.806 178 T HA 0.357 4.707 4.350 0.000 0.000 0.290 178 T C -1.142 173.615 174.700 0.096 0.000 0.966 178 T CA -0.457 61.666 62.100 0.039 0.000 1.060 178 T CB 0.544 69.453 68.868 0.068 0.000 0.927 178 T HN 0.695 nan 8.240 nan 0.000 0.485 179 Q N 3.700 123.504 119.800 0.006 0.000 2.295 179 Q HA 0.514 4.854 4.340 0.000 0.000 0.259 179 Q C 0.641 176.658 176.000 0.029 0.000 0.966 179 Q CA -0.241 55.604 55.803 0.069 0.000 0.763 179 Q CB 0.873 29.688 28.738 0.128 0.000 1.283 179 Q HN 0.882 nan 8.270 nan 0.000 0.445 180 G N 4.303 113.124 108.800 0.036 0.000 2.685 180 G HA2 -0.428 3.532 3.960 0.000 0.000 0.329 180 G HA3 -0.428 3.532 3.960 0.000 0.000 0.329 180 G C 0.270 175.174 174.900 0.007 0.000 1.271 180 G CA 0.937 46.050 45.100 0.021 0.000 1.003 180 G HN 0.774 nan 8.290 nan 0.000 0.549 181 D N 1.614 122.015 120.400 0.002 0.000 2.328 181 D HA 0.317 4.957 4.640 0.000 0.000 0.226 181 D C 0.715 177.004 176.300 -0.019 0.000 1.066 181 D CA 0.540 54.536 54.000 -0.006 0.000 0.861 181 D CB 0.159 40.958 40.800 -0.001 0.000 0.912 181 D HN 0.496 nan 8.370 nan 0.000 0.521 182 K N -0.253 120.129 120.400 -0.031 0.000 2.156 182 K HA 0.583 4.903 4.320 0.000 0.000 0.254 182 K C -0.843 175.696 176.600 -0.102 0.000 0.950 182 K CA -0.926 55.327 56.287 -0.057 0.000 0.849 182 K CB 2.672 35.138 32.500 -0.056 0.000 1.100 182 K HN -0.274 nan 8.250 nan 0.000 0.434 183 V N 3.476 123.312 119.914 -0.130 0.000 2.394 183 V HA 0.367 4.488 4.120 0.000 0.000 0.282 183 V C -0.453 175.494 176.094 -0.244 0.000 1.031 183 V CA -0.791 61.384 62.300 -0.209 0.000 0.881 183 V CB 0.614 32.295 31.823 -0.237 0.000 0.982 183 V HN 0.552 nan 8.190 nan 0.000 0.451 184 L N 5.290 126.259 121.223 -0.424 0.000 2.365 184 L HA 0.668 5.008 4.340 0.000 0.000 0.273 184 L C -0.441 176.190 176.870 -0.398 0.000 1.000 184 L CA -0.431 54.150 54.840 -0.431 0.000 0.819 184 L CB 2.073 43.753 42.059 -0.631 0.000 1.284 184 L HN 0.596 nan 8.230 nan 0.000 0.418 185 M N 4.681 124.199 119.600 -0.138 0.000 2.190 185 M HA 0.468 4.949 4.480 0.000 0.000 0.312 185 M C -2.585 173.682 176.300 -0.054 0.000 0.990 185 M CA -1.678 53.594 55.300 -0.046 0.000 0.927 185 M CB 2.629 35.215 32.600 -0.023 0.000 1.571 185 M HN 0.159 nan 8.290 nan 0.000 0.427 186 P HA 0.126 nan 4.420 nan 0.000 0.265 186 P C -1.560 175.627 177.300 -0.189 0.000 1.193 186 P CA -0.064 62.854 63.100 -0.302 0.000 0.765 186 P CB 0.410 31.473 31.700 -1.062 0.000 0.823 187 L N 3.073 124.346 121.223 0.083 0.000 2.482 187 L HA 0.710 5.050 4.340 0.000 0.000 0.269 187 L C -1.082 176.014 176.870 0.377 0.000 0.967 187 L CA -0.532 54.454 54.840 0.243 0.000 0.851 187 L CB 1.458 43.645 42.059 0.214 0.000 1.242 187 L HN 0.380 nan 8.230 nan 0.000 0.404 188 A N 4.454 127.559 122.820 0.474 0.000 2.311 188 A HA 0.898 5.218 4.320 0.000 0.000 0.334 188 A C -1.170 176.591 177.584 0.294 0.000 1.139 188 A CA -0.496 51.774 52.037 0.388 0.000 0.830 188 A CB 1.318 20.563 19.000 0.409 0.000 1.234 188 A HN 0.804 nan 8.150 nan 0.000 0.483 189 I N 0.035 120.697 120.570 0.154 0.000 2.644 189 I HA 0.362 4.532 4.170 0.000 0.000 0.291 189 I C -0.986 175.079 176.117 -0.086 0.000 1.180 189 I CA -0.238 61.028 61.300 -0.057 0.000 1.040 189 I CB 2.059 39.953 38.000 -0.176 0.000 1.255 189 I HN 0.686 nan 8.210 nan 0.000 0.422 190 Q N 6.839 126.556 119.800 -0.137 0.000 2.333 190 Q HA 0.768 5.108 4.340 0.000 0.000 0.267 190 Q C -1.683 174.165 176.000 -0.254 0.000 1.012 190 Q CA -0.628 55.092 55.803 -0.139 0.000 0.824 190 Q CB 2.201 30.944 28.738 0.007 0.000 1.290 190 Q HN 0.676 nan 8.270 nan 0.000 0.449 191 V N 0.162 119.832 119.914 -0.406 0.000 3.102 191 V HA 0.543 4.663 4.120 0.000 0.000 0.312 191 V C -0.563 175.321 176.094 -0.349 0.000 1.135 191 V CA -1.071 61.000 62.300 -0.382 0.000 1.022 191 V CB 1.905 33.494 31.823 -0.390 0.000 1.056 191 V HN 0.833 nan 8.190 nan 0.000 0.436 192 H N 1.049 119.975 119.070 -0.240 0.000 2.548 192 H HA 0.370 4.927 4.556 0.000 0.000 0.331 192 H C 0.705 175.963 175.328 -0.117 0.000 1.093 192 H CA 0.217 56.217 56.048 -0.080 0.000 1.367 192 H CB 1.299 31.141 29.762 0.133 0.000 1.455 192 H HN 0.930 nan 8.280 nan 0.000 0.519 193 H N 4.075 123.122 119.070 -0.039 0.000 2.456 193 H HA -0.090 4.467 4.556 0.001 0.000 0.296 193 H C 1.729 176.935 175.328 -0.203 0.000 1.079 193 H CA 1.457 57.366 56.048 -0.231 0.000 1.322 193 H CB -0.054 29.257 29.762 -0.752 0.000 1.388 193 H HN 0.778 nan 8.280 nan 0.000 0.538 194 A N 0.267 123.320 122.820 0.388 0.000 1.892 194 A HA -0.182 4.138 4.320 0.000 0.000 0.218 194 A C 2.616 180.282 177.584 0.137 0.000 1.188 194 A CA 2.843 55.036 52.037 0.261 0.000 0.631 194 A CB -0.919 18.063 19.000 -0.031 0.000 0.822 194 A HN 0.369 nan 8.150 nan 0.000 0.447 195 V N -5.623 114.197 119.914 -0.157 0.000 3.590 195 V HA 0.268 4.388 4.120 0.000 0.000 0.265 195 V C 0.586 176.523 176.094 -0.262 0.000 1.239 195 V CA -0.024 62.143 62.300 -0.223 0.000 1.117 195 V CB -0.955 30.576 31.823 -0.487 0.000 0.818 195 V HN 0.437 nan 8.190 nan 0.000 0.451 196 C N 1.515 120.705 119.300 -0.184 0.000 2.481 196 C HA 0.679 5.140 4.460 0.000 0.000 0.324 196 C C -0.620 174.371 174.990 0.001 0.000 1.170 196 C CA -0.735 58.152 59.018 -0.219 0.000 1.361 196 C CB 1.085 28.706 27.740 -0.199 0.000 1.977 196 C HN 0.501 nan 8.230 nan 0.000 0.459 197 D N 1.062 121.608 120.400 0.244 0.000 2.387 197 D HA 0.350 4.990 4.640 0.000 0.000 0.255 197 D C 1.277 177.742 176.300 0.276 0.000 1.081 197 D CA -0.055 54.121 54.000 0.293 0.000 0.994 197 D CB 1.097 42.169 40.800 0.452 0.000 1.127 197 D HN 0.691 nan 8.370 nan 0.000 0.513 198 G N 0.272 109.135 108.800 0.105 0.000 2.503 198 G HA2 -0.329 3.632 3.960 0.000 0.000 0.221 198 G HA3 -0.329 3.632 3.960 0.000 0.000 0.221 198 G C 1.387 176.354 174.900 0.113 0.000 1.131 198 G CA 0.624 45.777 45.100 0.089 0.000 0.756 198 G HN 0.499 nan 8.290 nan 0.000 0.572 199 F N 1.429 121.348 119.950 -0.052 0.000 2.095 199 F HA -0.163 4.364 4.527 0.000 0.000 0.298 199 F C 2.713 178.392 175.800 -0.202 0.000 1.104 199 F CA 2.300 60.193 58.000 -0.178 0.000 1.232 199 F CB -0.213 38.582 39.000 -0.341 0.000 0.987 199 F HN 0.308 nan 8.300 nan 0.000 0.475 200 H N -0.654 118.337 119.070 -0.132 0.000 2.353 200 H HA -0.128 4.428 4.556 0.000 0.000 0.300 200 H C 2.263 177.476 175.328 -0.191 0.000 1.090 200 H CA 1.929 57.808 56.048 -0.282 0.000 1.327 200 H CB -0.846 28.807 29.762 -0.181 0.000 1.383 200 H HN 0.217 nan 8.280 nan 0.000 0.508 201 V N 0.170 120.118 119.914 0.057 0.000 2.379 201 V HA -0.117 4.003 4.120 0.000 0.000 0.245 201 V C 2.615 178.688 176.094 -0.034 0.000 1.044 201 V CA 1.791 64.134 62.300 0.073 0.000 1.036 201 V CB -1.001 30.885 31.823 0.105 0.000 0.664 201 V HN 0.654 nan 8.190 nan 0.000 0.453 202 G N -0.106 108.644 108.800 -0.084 0.000 2.422 202 G HA2 -0.247 3.714 3.960 0.000 0.000 0.218 202 G HA3 -0.247 3.714 3.960 0.000 0.000 0.218 202 G C 1.718 176.498 174.900 -0.199 0.000 1.140 202 G CA 0.794 45.832 45.100 -0.103 0.000 0.775 202 G HN 0.458 nan 8.290 nan 0.000 0.545 203 R N -0.691 119.577 120.500 -0.386 0.000 2.073 203 R HA 0.062 4.402 4.340 0.000 0.000 0.229 203 R C 2.370 178.475 176.300 -0.324 0.000 1.120 203 R CA 1.201 57.036 56.100 -0.441 0.000 0.967 203 R CB -0.293 29.536 30.300 -0.784 0.000 0.862 203 R HN 0.294 nan 8.270 nan 0.000 0.436 204 M N 1.022 120.441 119.600 -0.303 0.000 2.077 204 M HA -0.124 4.356 4.480 0.000 0.000 0.261 204 M C 1.994 178.160 176.300 -0.223 0.000 1.070 204 M CA 1.610 56.739 55.300 -0.284 0.000 1.125 204 M CB -0.578 31.899 32.600 -0.204 0.000 1.339 204 M HN 0.299 nan 8.290 nan 0.000 0.409 205 L N 0.502 121.645 121.223 -0.133 0.000 2.043 205 L HA -0.305 4.035 4.340 0.000 0.000 0.212 205 L C 2.190 178.998 176.870 -0.103 0.000 1.075 205 L CA 1.400 56.191 54.840 -0.082 0.000 0.752 205 L CB -1.195 40.853 42.059 -0.019 0.000 0.891 205 L HN 0.347 nan 8.230 nan 0.000 0.432 206 N N 0.121 118.756 118.700 -0.107 0.000 2.166 206 N HA -0.181 4.559 4.740 0.000 0.000 0.186 206 N C 1.735 177.184 175.510 -0.102 0.000 1.019 206 N CA 1.244 54.244 53.050 -0.084 0.000 0.856 206 N CB -0.143 38.299 38.487 -0.075 0.000 0.993 206 N HN 0.442 nan 8.380 nan 0.000 0.426 207 E N 0.081 120.178 120.200 -0.171 0.000 2.152 207 E HA -0.112 4.238 4.350 0.000 0.000 0.192 207 E C 1.794 178.198 176.600 -0.328 0.000 0.983 207 E CA 0.271 56.531 56.400 -0.232 0.000 0.818 207 E CB -0.063 29.438 29.700 -0.332 0.000 0.758 207 E HN 0.142 nan 8.360 nan 0.000 0.467 208 L N 1.405 122.431 121.223 -0.328 0.000 2.046 208 L HA -0.236 4.104 4.340 0.000 0.000 0.208 208 L C 2.376 179.139 176.870 -0.179 0.000 1.077 208 L CA 1.879 56.517 54.840 -0.337 0.000 0.747 208 L CB -0.532 41.347 42.059 -0.299 0.000 0.896 208 L HN 0.000 nan 8.230 nan 0.000 0.432 209 Q N -0.211 119.528 119.800 -0.101 0.000 2.020 209 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 209 Q C 2.196 178.201 176.000 0.008 0.000 0.982 209 Q CA 2.279 58.060 55.803 -0.036 0.000 0.838 209 Q CB -0.408 28.320 28.738 -0.016 0.000 0.899 209 Q HN 0.714 nan 8.270 nan 0.000 0.423 210 Q N -1.235 118.586 119.800 0.035 0.000 2.077 210 Q HA -0.220 4.120 4.340 0.000 0.000 0.206 210 Q C 1.972 178.076 176.000 0.174 0.000 0.989 210 Q CA 1.724 57.588 55.803 0.102 0.000 0.853 210 Q CB -0.440 28.376 28.738 0.131 0.000 0.907 210 Q HN 0.427 nan 8.270 nan 0.000 0.418 211 Y N 0.335 120.598 120.300 -0.063 0.000 2.224 211 Y HA -0.244 4.306 4.550 0.000 0.000 0.289 211 Y C 2.547 178.412 175.900 -0.058 0.000 1.146 211 Y CA 0.104 58.168 58.100 -0.060 0.000 1.182 211 Y CB -0.744 37.627 38.460 -0.149 0.000 0.983 211 Y HN 0.239 nan 8.280 nan 0.000 0.524 212 C N -0.190 119.115 119.300 0.009 0.000 2.453 212 C HA -0.167 4.293 4.460 0.000 0.000 0.277 212 C C 2.259 177.333 174.990 0.140 0.000 1.262 212 C CA 1.222 60.191 59.018 -0.083 0.000 1.718 212 C CB -0.851 26.792 27.740 -0.162 0.000 2.031 212 C HN 0.490 nan 8.230 nan 0.000 0.480 213 D N 0.120 120.587 120.400 0.112 0.000 2.350 213 D HA -0.079 4.561 4.640 0.000 0.000 0.216 213 D C 1.884 178.259 176.300 0.125 0.000 0.968 213 D CA 0.920 54.989 54.000 0.115 0.000 0.894 213 D CB -0.399 40.446 40.800 0.075 0.000 0.909 213 D HN 0.785 nan 8.370 nan 0.000 0.520 214 E N -1.038 119.245 120.200 0.138 0.000 2.630 214 E HA -0.036 4.314 4.350 0.000 0.000 0.218 214 E C -0.036 176.631 176.600 0.111 0.000 0.977 214 E CA -0.637 55.817 56.400 0.090 0.000 1.038 214 E CB -0.198 29.525 29.700 0.038 0.000 1.051 214 E HN 0.014 nan 8.360 nan 0.000 0.487 215 W N 3.063 124.359 121.300 -0.007 0.000 2.251 215 W HA 0.127 4.787 4.660 0.000 0.000 0.327 215 W C 0.246 176.762 176.519 -0.004 0.000 1.361 215 W CA 0.528 57.864 57.345 -0.015 0.000 1.234 215 W CB 0.709 30.218 29.460 0.082 0.000 1.212 215 W HN 0.083 nan 8.180 nan 0.000 0.557 216 Q N 0.000 119.481 119.800 -0.532 0.000 2.315 216 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 216 Q CA 0.000 55.571 55.803 -0.388 0.000 1.022 216 Q CB 0.000 28.602 28.738 -0.227 0.000 1.108 216 Q HN 0.000 nan 8.270 nan 0.000 0.481