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 1u4s_1_A DATA FIRST_RESID 18 DATA SEQUENCE APKAKIVLVG SGMIGGXVMA TLIVQKNLGD XVVLFDIVKN MPHGKALDTS DATA SEQUENCE HTNVMYSNCK VSGSXNTYDD LAGADVVIVT AGFTKXXXXX NRDDLLPLNN DATA SEQUENCE KIMIEIGGHI KKNCNAFIIV VTNPVDVMVQ LLHQHSGVPK NKIIGLGGVL DATA SEQUENCE DTSRLKYYIS QKLNVCPRDV NAHIVGAHGN KMVLLKRYIT VPQEFINNKX DATA SEQUENCE LISDAEXLEA IFDRTVNTAL EIVNLHASPY VAPAAAIIEM AESYLKDLKK DATA SEQUENCE VLICSTLLEG QYGHSDXIFG GTPVVLGANG VEXQVIELQL NSEEKAKFDE DATA SEQUENCE AIAETKRMKA LAH 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.595 177.584 0.018 0.000 1.274 18 A CA 0.000 52.047 52.037 0.017 0.000 0.836 18 A CB 0.000 19.010 19.000 0.017 0.000 0.831 19 P HA -0.040 nan 4.420 nan 0.000 0.234 19 P C 0.063 177.371 177.300 0.014 0.000 1.162 19 P CA 0.791 63.898 63.100 0.013 0.000 0.759 19 P CB -0.063 31.642 31.700 0.008 0.000 0.813 20 K N 0.651 121.061 120.400 0.016 0.000 2.485 20 K HA 0.226 4.547 4.320 0.001 0.000 0.277 20 K C 0.571 177.187 176.600 0.027 0.000 0.990 20 K CA -0.347 55.952 56.287 0.020 0.000 0.994 20 K CB 0.247 32.761 32.500 0.022 0.000 0.906 20 K HN 0.050 nan 8.250 nan 0.000 0.488 21 A N 3.369 126.208 122.820 0.031 0.000 2.531 21 A HA -0.031 4.290 4.320 0.001 0.000 0.236 21 A C 0.024 177.638 177.584 0.049 0.000 1.062 21 A CA 0.318 52.384 52.037 0.049 0.000 0.760 21 A CB 0.143 19.180 19.000 0.062 0.000 0.995 21 A HN 0.724 nan 8.150 nan 0.000 0.501 22 K N 2.418 122.851 120.400 0.056 0.000 2.265 22 K HA 0.577 4.897 4.320 0.001 0.000 0.267 22 K C -1.361 175.273 176.600 0.057 0.000 0.994 22 K CA -0.274 56.042 56.287 0.049 0.000 0.860 22 K CB 0.480 33.005 32.500 0.042 0.000 1.099 22 K HN 0.619 nan 8.250 nan 0.000 0.448 23 I N 4.924 125.524 120.570 0.049 0.000 2.382 23 I HA 0.222 4.393 4.170 0.001 0.000 0.286 23 I C -0.798 175.340 176.117 0.035 0.000 1.002 23 I CA -1.138 60.193 61.300 0.051 0.000 1.135 23 I CB 1.894 39.926 38.000 0.053 0.000 1.288 23 I HN 0.251 nan 8.210 nan 0.000 0.448 24 V N 7.515 127.446 119.914 0.028 0.000 2.370 24 V HA 0.357 4.477 4.120 0.001 0.000 0.283 24 V C 0.093 176.198 176.094 0.018 0.000 1.023 24 V CA -0.546 61.764 62.300 0.018 0.000 0.857 24 V CB 1.599 33.420 31.823 -0.002 0.000 0.985 24 V HN 0.483 nan 8.190 nan 0.000 0.443 25 L N 5.767 127.009 121.223 0.031 0.000 2.288 25 L HA 0.396 4.737 4.340 0.001 0.000 0.283 25 L C -0.172 176.743 176.870 0.075 0.000 1.072 25 L CA -0.524 54.336 54.840 0.032 0.000 0.862 25 L CB 1.120 43.188 42.059 0.016 0.000 1.245 25 L HN 0.375 nan 8.230 nan 0.000 0.432 26 V N 3.333 123.288 119.914 0.069 0.000 2.352 26 V HA 0.545 4.666 4.120 0.001 0.000 0.253 26 V C 0.841 177.017 176.094 0.136 0.000 1.083 26 V CA -0.081 62.306 62.300 0.146 0.000 0.993 26 V CB -0.091 31.759 31.823 0.044 0.000 1.111 26 V HN 0.993 nan 8.190 nan 0.000 0.490 27 G N 3.574 112.460 108.800 0.143 0.000 3.326 27 G HA2 -0.049 3.912 3.960 0.001 0.000 0.681 27 G HA3 -0.049 3.912 3.960 0.001 0.000 0.681 27 G C -0.227 174.653 174.900 -0.033 0.000 1.255 27 G CA -0.391 44.720 45.100 0.018 0.000 0.976 27 G HN 0.554 nan 8.290 nan 0.000 0.563 28 S N 1.333 116.977 115.700 -0.094 0.000 2.581 28 S HA 0.549 5.020 4.470 0.001 0.000 0.245 28 S C 1.367 175.893 174.600 -0.125 0.000 1.115 28 S CA 0.263 58.397 58.200 -0.111 0.000 1.093 28 S CB 0.663 63.770 63.200 -0.154 0.000 0.853 28 S HN 1.325 nan 8.310 nan 0.000 0.479 29 G N 1.462 110.191 108.800 -0.118 0.000 2.624 29 G HA2 0.254 4.215 3.960 0.001 0.000 0.217 29 G HA3 0.254 4.215 3.960 0.001 0.000 0.217 29 G C 1.087 175.875 174.900 -0.187 0.000 1.506 29 G CA -0.256 44.758 45.100 -0.143 0.000 1.072 29 G HN 0.200 nan 8.290 nan 0.000 0.568 30 M N -0.536 118.899 119.600 -0.276 0.000 2.132 30 M HA 0.061 4.542 4.480 0.001 0.000 0.263 30 M C 2.637 178.759 176.300 -0.297 0.000 1.065 30 M CA 1.060 56.054 55.300 -0.510 0.000 1.122 30 M CB -1.190 30.778 32.600 -1.054 0.000 1.365 30 M HN 0.401 nan 8.290 nan 0.000 0.411 31 I N -0.145 120.352 120.570 -0.123 0.000 2.179 31 I HA -0.198 3.973 4.170 0.001 0.000 0.242 31 I C 2.594 178.699 176.117 -0.021 0.000 1.088 31 I CA 1.395 62.695 61.300 0.001 0.000 1.357 31 I CB -1.049 36.970 38.000 0.031 0.000 1.051 31 I HN 0.328 nan 8.210 nan 0.000 0.409 32 G N 0.623 109.394 108.800 -0.050 0.000 2.440 32 G HA2 -0.130 3.830 3.960 0.001 0.000 0.218 32 G HA3 -0.130 3.830 3.960 0.001 0.000 0.218 32 G C 1.056 175.926 174.900 -0.050 0.000 1.154 32 G CA 0.768 45.842 45.100 -0.044 0.000 0.767 32 G HN 0.497 nan 8.290 nan 0.000 0.552 36 M N 0.878 120.485 119.600 0.012 0.000 2.086 36 M HA -0.111 4.369 4.480 0.001 0.000 0.261 36 M C 2.342 178.645 176.300 0.005 0.000 1.067 36 M CA 2.518 57.824 55.300 0.011 0.000 1.116 36 M CB -0.334 32.272 32.600 0.010 0.000 1.348 36 M HN 0.516 nan 8.290 nan 0.000 0.407 37 A N -0.120 122.696 122.820 -0.007 0.000 1.877 37 A HA -0.154 4.167 4.320 0.001 0.000 0.216 37 A C 2.159 179.737 177.584 -0.010 0.000 1.186 37 A CA 2.264 54.294 52.037 -0.012 0.000 0.620 37 A CB -1.194 17.790 19.000 -0.027 0.000 0.822 37 A HN 0.454 nan 8.150 nan 0.000 0.443 38 T N 0.568 115.116 114.554 -0.011 0.000 2.684 38 T HA -0.133 4.217 4.350 0.001 0.000 0.267 38 T C 1.785 176.483 174.700 -0.003 0.000 1.036 38 T CA 1.605 63.699 62.100 -0.010 0.000 1.148 38 T CB -0.395 68.470 68.868 -0.005 0.000 0.863 38 T HN 0.367 nan 8.240 nan 0.000 0.436 39 L N -0.026 121.200 121.223 0.004 0.000 2.141 39 L HA 0.025 4.366 4.340 0.001 0.000 0.209 39 L C 2.407 179.283 176.870 0.011 0.000 1.094 39 L CA 0.916 55.761 54.840 0.008 0.000 0.763 39 L CB -0.517 41.549 42.059 0.011 0.000 0.908 39 L HN 0.280 nan 8.230 nan 0.000 0.437 40 I N -0.861 119.716 120.570 0.012 0.000 2.226 40 I HA -0.262 3.908 4.170 0.001 0.000 0.245 40 I C 2.403 178.529 176.117 0.014 0.000 1.100 40 I CA 1.047 62.358 61.300 0.017 0.000 1.374 40 I CB -0.205 37.806 38.000 0.019 0.000 1.057 40 I HN 0.003 nan 8.210 nan 0.000 0.413 41 V N 0.106 120.024 119.914 0.007 0.000 2.307 41 V HA -0.253 3.867 4.120 0.001 0.000 0.245 41 V C 2.484 178.581 176.094 0.005 0.000 1.045 41 V CA 1.528 63.830 62.300 0.005 0.000 1.024 41 V CB -0.727 31.093 31.823 -0.005 0.000 0.651 41 V HN 0.424 nan 8.190 nan 0.000 0.449 42 Q N 0.473 120.274 119.800 0.000 0.000 2.112 42 Q HA -0.238 4.103 4.340 0.001 0.000 0.206 42 Q C 2.043 178.053 176.000 0.017 0.000 0.987 42 Q CA 1.681 57.484 55.803 0.001 0.000 0.858 42 Q CB -0.311 28.427 28.738 -0.000 0.000 0.905 42 Q HN 0.620 nan 8.270 nan 0.000 0.420 43 K N 0.194 120.606 120.400 0.019 0.000 2.374 43 K HA 0.038 4.359 4.320 0.001 0.000 0.196 43 K C 0.168 176.785 176.600 0.028 0.000 1.023 43 K CA -0.046 56.256 56.287 0.025 0.000 1.103 43 K CB 0.224 32.737 32.500 0.021 0.000 0.848 43 K HN 0.083 nan 8.250 nan 0.000 0.528 44 N N 0.975 119.691 118.700 0.028 0.000 2.727 44 N HA -0.189 4.551 4.740 0.001 0.000 0.249 44 N C 0.162 175.688 175.510 0.026 0.000 1.048 44 N CA 0.141 53.209 53.050 0.029 0.000 0.714 44 N CB -0.837 37.673 38.487 0.038 0.000 0.959 44 N HN 0.075 nan 8.380 nan 0.000 0.544 45 L N -1.298 119.940 121.223 0.026 0.000 2.270 45 L HA 0.395 4.735 4.340 0.001 0.000 0.210 45 L C 1.645 178.534 176.870 0.031 0.000 1.104 45 L CA 1.793 56.649 54.840 0.028 0.000 0.804 45 L CB -0.584 41.494 42.059 0.033 0.000 0.937 45 L HN 0.547 nan 8.230 nan 0.000 0.450 46 G N -2.454 106.365 108.800 0.030 0.000 2.313 46 G HA2 0.170 4.130 3.960 0.001 0.000 0.296 46 G HA3 0.170 4.130 3.960 0.001 0.000 0.296 46 G C -1.504 173.414 174.900 0.029 0.000 1.356 46 G CA -0.821 44.298 45.100 0.032 0.000 0.833 46 G HN -0.163 nan 8.290 nan 0.000 0.552 50 V N 5.057 124.980 119.914 0.015 0.000 2.357 50 V HA 0.483 4.603 4.120 0.001 0.000 0.284 50 V C -0.143 175.957 176.094 0.011 0.000 1.018 50 V CA -0.483 61.825 62.300 0.014 0.000 0.841 50 V CB 1.669 33.510 31.823 0.029 0.000 0.991 50 V HN 0.690 nan 8.190 nan 0.000 0.437 51 L N 6.068 127.277 121.223 -0.024 0.000 2.334 51 L HA 0.394 4.735 4.340 0.001 0.000 0.286 51 L C -0.364 176.462 176.870 -0.074 0.000 1.108 51 L CA 0.060 54.870 54.840 -0.050 0.000 0.875 51 L CB 0.090 42.093 42.059 -0.093 0.000 1.246 51 L HN 0.600 nan 8.230 nan 0.000 0.439 52 F N 4.008 123.863 119.950 -0.158 0.000 2.399 52 F HA 0.531 5.059 4.527 0.000 0.000 0.334 52 F C -0.089 175.584 175.800 -0.211 0.000 1.097 52 F CA -0.087 57.789 58.000 -0.208 0.000 1.076 52 F CB 0.937 39.813 39.000 -0.206 0.000 1.162 52 F HN 0.386 nan 8.300 nan 0.000 0.495 53 D N 4.458 124.081 120.400 -1.295 0.000 2.623 53 D HA 0.163 4.804 4.640 0.001 0.000 0.241 53 D C 0.571 176.191 176.300 -1.133 0.000 1.241 53 D CA -0.337 53.077 54.000 -0.975 0.000 0.788 53 D CB 1.831 42.349 40.800 -0.470 0.000 1.413 53 D HN 0.670 nan 8.370 nan 0.000 0.429 54 I N -0.877 119.312 120.570 -0.636 0.000 2.928 54 I HA 0.109 4.279 4.170 0.001 0.000 0.266 54 I C 0.436 176.377 176.117 -0.294 0.000 1.234 54 I CA 0.176 61.233 61.300 -0.406 0.000 1.483 54 I CB 0.044 37.939 38.000 -0.176 0.000 1.097 54 I HN -0.056 nan 8.210 nan 0.000 0.455 55 V N 3.331 123.076 119.914 -0.282 0.000 2.479 55 V HA 0.052 4.173 4.120 0.001 0.000 0.281 55 V C 0.544 176.517 176.094 -0.202 0.000 1.031 55 V CA -0.315 61.866 62.300 -0.198 0.000 1.038 55 V CB 0.437 32.159 31.823 -0.167 0.000 0.981 55 V HN 0.281 nan 8.190 nan 0.000 0.478 56 K N 5.166 125.484 120.400 -0.136 0.000 2.472 56 K HA 0.041 4.362 4.320 0.001 0.000 0.280 56 K C 0.843 177.403 176.600 -0.067 0.000 1.028 56 K CA 1.185 57.415 56.287 -0.095 0.000 1.045 56 K CB -0.641 31.826 32.500 -0.055 0.000 0.902 56 K HN 0.775 nan 8.250 nan 0.000 0.478 57 N N 1.457 120.147 118.700 -0.017 0.000 2.805 57 N HA -0.319 4.421 4.740 0.001 0.000 0.216 57 N C 0.975 176.489 175.510 0.007 0.000 0.930 57 N CA 1.279 54.380 53.050 0.085 0.000 1.376 57 N CB -0.988 37.530 38.487 0.051 0.000 0.939 57 N HN 0.614 nan 8.380 nan 0.000 0.583 58 M N 1.677 121.235 119.600 -0.070 0.000 2.088 58 M HA -0.098 4.382 4.480 0.001 0.000 0.256 58 M C -1.256 174.972 176.300 -0.121 0.000 1.071 58 M CA 2.587 57.832 55.300 -0.091 0.000 1.097 58 M CB -1.616 30.916 32.600 -0.112 0.000 1.315 58 M HN 0.138 nan 8.290 nan 0.000 0.406 59 P HA -0.146 nan 4.420 nan 0.000 0.218 59 P C 1.298 178.473 177.300 -0.208 0.000 1.149 59 P CA 1.542 64.499 63.100 -0.240 0.000 0.817 59 P CB -0.683 30.806 31.700 -0.353 0.000 0.785 60 H N -0.224 118.786 119.070 -0.099 0.000 2.387 60 H HA -0.040 4.517 4.556 0.001 0.000 0.299 60 H C 2.291 177.574 175.328 -0.075 0.000 1.099 60 H CA 1.867 57.868 56.048 -0.077 0.000 1.315 60 H CB -1.088 28.634 29.762 -0.067 0.000 1.380 60 H HN 0.198 nan 8.280 nan 0.000 0.513 61 G N 0.984 109.810 108.800 0.043 0.000 2.404 61 G HA2 -0.212 3.749 3.960 0.001 0.000 0.215 61 G HA3 -0.212 3.749 3.960 0.001 0.000 0.215 61 G C 1.805 176.677 174.900 -0.046 0.000 1.174 61 G CA 0.384 45.481 45.100 -0.005 0.000 0.780 61 G HN 0.313 nan 8.290 nan 0.000 0.537 62 K N 0.522 120.882 120.400 -0.065 0.000 2.097 62 K HA 0.036 4.356 4.320 0.001 0.000 0.206 62 K C 2.909 179.453 176.600 -0.093 0.000 1.049 62 K CA 0.943 57.181 56.287 -0.083 0.000 0.933 62 K CB -0.172 32.273 32.500 -0.092 0.000 0.717 62 K HN 0.275 nan 8.250 nan 0.000 0.442 63 A N 1.324 124.095 122.820 -0.081 0.000 1.898 63 A HA -0.143 4.178 4.320 0.001 0.000 0.216 63 A C 2.064 179.577 177.584 -0.118 0.000 1.181 63 A CA 0.998 52.988 52.037 -0.078 0.000 0.620 63 A CB -0.468 18.505 19.000 -0.045 0.000 0.819 63 A HN 0.209 nan 8.150 nan 0.000 0.442 64 L N 0.501 121.652 121.223 -0.120 0.000 1.989 64 L HA -0.193 4.147 4.340 0.001 0.000 0.211 64 L C 2.049 178.590 176.870 -0.547 0.000 1.071 64 L CA 2.837 57.546 54.840 -0.218 0.000 0.749 64 L CB -0.809 41.197 42.059 -0.088 0.000 0.890 64 L HN 0.484 nan 8.230 nan 0.000 0.431 65 D N -1.376 118.818 120.400 -0.343 0.000 2.126 65 D HA -0.224 4.416 4.640 0.001 0.000 0.190 65 D C 1.924 178.033 176.300 -0.320 0.000 1.001 65 D CA 2.123 55.938 54.000 -0.308 0.000 0.841 65 D CB -0.203 40.525 40.800 -0.120 0.000 0.949 65 D HN 0.432 nan 8.370 nan 0.000 0.446 66 T N -0.784 113.641 114.554 -0.215 0.000 2.821 66 T HA -0.148 4.202 4.350 0.001 0.000 0.267 66 T C 2.054 176.673 174.700 -0.135 0.000 1.046 66 T CA 1.826 63.845 62.100 -0.134 0.000 1.139 66 T CB -0.539 68.275 68.868 -0.091 0.000 0.871 66 T HN 0.335 nan 8.240 nan 0.000 0.454 67 S N 1.707 117.291 115.700 -0.193 0.000 2.400 67 S HA -0.247 4.223 4.470 0.001 0.000 0.232 67 S C 1.686 176.291 174.600 0.009 0.000 1.025 67 S CA 1.434 59.577 58.200 -0.095 0.000 0.993 67 S CB -0.945 62.211 63.200 -0.074 0.000 0.808 67 S HN 0.749 nan 8.310 nan 0.000 0.478 68 H N 1.623 120.687 119.070 -0.011 0.000 2.489 68 H HA -0.021 4.536 4.556 0.001 0.000 0.293 68 H C 2.580 177.893 175.328 -0.026 0.000 1.066 68 H CA 1.225 57.263 56.048 -0.015 0.000 1.305 68 H CB -0.373 29.380 29.762 -0.015 0.000 1.386 68 H HN 0.746 nan 8.280 nan 0.000 0.551 69 T N -1.186 113.407 114.554 0.063 0.000 3.051 69 T HA -0.121 4.229 4.350 0.001 0.000 0.269 69 T C 1.722 176.411 174.700 -0.017 0.000 1.127 69 T CA 0.717 62.821 62.100 0.006 0.000 1.107 69 T CB -0.130 68.728 68.868 -0.017 0.000 0.898 69 T HN 0.357 nan 8.240 nan 0.000 0.517 70 N N 1.186 119.890 118.700 0.007 0.000 2.192 70 N HA -0.091 4.649 4.740 0.001 0.000 0.188 70 N C 1.821 177.323 175.510 -0.013 0.000 1.013 70 N CA 1.355 54.408 53.050 0.004 0.000 0.863 70 N CB -0.311 38.193 38.487 0.027 0.000 0.990 70 N HN 0.368 nan 8.380 nan 0.000 0.430 71 V N 1.350 121.258 119.914 -0.010 0.000 2.270 71 V HA -0.157 3.964 4.120 0.001 0.000 0.245 71 V C 1.747 177.771 176.094 -0.116 0.000 1.043 71 V CA 1.225 63.510 62.300 -0.025 0.000 1.014 71 V CB -0.379 31.441 31.823 -0.006 0.000 0.645 71 V HN 0.188 nan 8.190 nan 0.000 0.447 72 M N 0.070 119.584 119.600 -0.142 0.000 2.826 72 M HA -0.018 4.462 4.480 0.001 0.000 0.217 72 M C -0.241 175.762 176.300 -0.495 0.000 1.049 72 M CA 1.334 56.485 55.300 -0.249 0.000 1.052 72 M CB -1.007 31.505 32.600 -0.147 0.000 1.709 72 M HN 0.548 nan 8.290 nan 0.000 0.529 73 Y N -3.752 116.556 120.300 0.015 0.000 3.212 73 Y HA 0.295 4.846 4.550 0.001 0.000 0.236 73 Y C 0.376 176.283 175.900 0.012 0.000 0.985 73 Y CA -0.793 57.314 58.100 0.012 0.000 1.205 73 Y CB -0.403 38.062 38.460 0.010 0.000 1.268 73 Y HN -0.117 nan 8.280 nan 0.000 0.679 74 S N 1.073 116.830 115.700 0.094 0.000 2.747 74 S HA 0.457 4.928 4.470 0.001 0.000 0.300 74 S C -0.289 174.344 174.600 0.054 0.000 1.121 74 S CA -0.663 57.577 58.200 0.068 0.000 0.995 74 S CB 1.243 64.464 63.200 0.036 0.000 1.113 74 S HN 0.376 nan 8.310 nan 0.000 0.547 75 N N 0.837 119.563 118.700 0.044 0.000 2.726 75 N HA 0.309 5.050 4.740 0.001 0.000 0.253 75 N C -1.896 173.631 175.510 0.029 0.000 1.530 75 N CA -0.191 52.881 53.050 0.036 0.000 0.772 75 N CB 0.092 38.601 38.487 0.036 0.000 1.220 75 N HN 0.440 nan 8.380 nan 0.000 0.508 76 C N 1.816 121.131 119.300 0.025 0.000 2.322 76 C HA 0.468 4.928 4.460 0.001 0.000 0.324 76 C C 0.430 175.431 174.990 0.019 0.000 1.284 76 C CA -1.074 57.957 59.018 0.022 0.000 1.606 76 C CB 0.526 28.277 27.740 0.019 0.000 2.251 76 C HN 0.368 nan 8.230 nan 0.000 0.502 77 K N 1.797 122.209 120.400 0.020 0.000 2.382 77 K HA 0.448 4.768 4.320 0.001 0.000 0.275 77 K C -0.724 175.883 176.600 0.011 0.000 1.009 77 K CA 0.011 56.309 56.287 0.018 0.000 0.970 77 K CB 0.614 33.127 32.500 0.021 0.000 0.934 77 K HN 0.479 nan 8.250 nan 0.000 0.479 78 V N 2.282 122.198 119.914 0.004 0.000 2.482 78 V HA 0.224 4.345 4.120 0.001 0.000 0.295 78 V C -0.517 175.575 176.094 -0.003 0.000 1.026 78 V CA -0.786 61.510 62.300 -0.007 0.000 0.856 78 V CB 1.352 33.158 31.823 -0.028 0.000 1.001 78 V HN 0.934 nan 8.190 nan 0.000 0.424 79 S N 2.969 118.672 115.700 0.005 0.000 2.570 79 S HA 0.919 5.389 4.470 0.001 0.000 0.286 79 S C -0.040 174.555 174.600 -0.008 0.000 1.099 79 S CA -0.350 57.866 58.200 0.027 0.000 0.913 79 S CB 2.116 65.344 63.200 0.046 0.000 1.085 79 S HN 1.037 nan 8.310 nan 0.000 0.480 80 G N 0.052 108.845 108.800 -0.012 0.000 2.462 80 G HA2 0.662 4.623 3.960 0.001 0.000 0.319 80 G HA3 0.662 4.623 3.960 0.001 0.000 0.319 80 G C -0.502 174.194 174.900 -0.340 0.000 1.171 80 G CA -0.468 44.459 45.100 -0.288 0.000 0.920 80 G HN 1.129 nan 8.290 nan 0.000 0.499 84 T N -0.287 114.347 114.554 0.133 0.000 2.890 84 T HA 0.213 4.564 4.350 0.001 0.000 0.295 84 T C 0.374 175.122 174.700 0.080 0.000 0.993 84 T CA -0.381 61.797 62.100 0.130 0.000 0.979 84 T CB 0.995 69.906 68.868 0.071 0.000 0.967 84 T HN 0.104 nan 8.240 nan 0.000 0.441 85 Y N 1.528 121.778 120.300 -0.084 0.000 2.256 85 Y HA -0.178 4.372 4.550 0.000 0.000 0.288 85 Y C 1.896 177.578 175.900 -0.364 0.000 1.155 85 Y CA 1.162 58.938 58.100 -0.540 0.000 1.203 85 Y CB -0.039 37.766 38.460 -1.091 0.000 0.980 85 Y HN 0.625 nan 8.280 nan 0.000 0.530 86 D N -0.443 119.931 120.400 -0.043 0.000 2.351 86 D HA -0.147 4.494 4.640 0.001 0.000 0.216 86 D C 1.140 177.435 176.300 -0.007 0.000 0.968 86 D CA 1.085 55.080 54.000 -0.008 0.000 0.899 86 D CB -0.298 40.516 40.800 0.023 0.000 0.907 86 D HN 0.326 nan 8.370 nan 0.000 0.514 87 D N -0.054 120.337 120.400 -0.015 0.000 2.392 87 D HA -0.038 4.602 4.640 0.001 0.000 0.228 87 D C 1.795 178.082 176.300 -0.022 0.000 1.003 87 D CA 0.152 54.152 54.000 -0.001 0.000 0.917 87 D CB -0.024 40.794 40.800 0.030 0.000 0.890 87 D HN 0.313 nan 8.370 nan 0.000 0.532 88 L N 0.586 121.776 121.223 -0.054 0.000 2.353 88 L HA -0.052 4.289 4.340 0.001 0.000 0.220 88 L C 1.207 178.075 176.870 -0.004 0.000 1.133 88 L CA 0.019 54.835 54.840 -0.040 0.000 0.798 88 L CB -0.345 41.686 42.059 -0.046 0.000 0.922 88 L HN -0.085 nan 8.230 nan 0.000 0.445 89 A N 0.120 122.943 122.820 0.006 0.000 2.546 89 A HA 0.358 4.679 4.320 0.001 0.000 0.243 89 A C 1.465 179.061 177.584 0.021 0.000 1.063 89 A CA 0.569 52.616 52.037 0.017 0.000 0.757 89 A CB -0.329 18.683 19.000 0.020 0.000 0.991 89 A HN 0.562 nan 8.150 nan 0.000 0.503 90 G N 0.963 109.778 108.800 0.026 0.000 2.162 90 G HA2 0.114 4.075 3.960 0.001 0.000 0.260 90 G HA3 0.114 4.075 3.960 0.001 0.000 0.260 90 G C 0.607 175.531 174.900 0.039 0.000 0.976 90 G CA 0.498 45.618 45.100 0.032 0.000 0.655 90 G HN 2.256 nan 8.290 nan 0.000 0.533 91 A N 0.133 122.974 122.820 0.035 0.000 2.520 91 A HA 0.499 4.819 4.320 0.001 0.000 0.245 91 A C 1.230 178.854 177.584 0.067 0.000 1.072 91 A CA 0.870 52.933 52.037 0.043 0.000 0.761 91 A CB 0.283 19.299 19.000 0.026 0.000 1.004 91 A HN 0.296 nan 8.150 nan 0.000 0.499 92 D N 0.917 121.371 120.400 0.091 0.000 2.183 92 D HA 0.064 4.704 4.640 0.001 0.000 0.205 92 D C 0.016 176.418 176.300 0.169 0.000 0.962 92 D CA 1.366 55.453 54.000 0.146 0.000 0.849 92 D CB 0.298 41.194 40.800 0.160 0.000 0.978 92 D HN 0.282 nan 8.370 nan 0.000 0.488 93 V N 1.392 121.381 119.914 0.126 0.000 2.686 93 V HA 0.311 4.432 4.120 0.001 0.000 0.306 93 V C -0.337 175.785 176.094 0.047 0.000 1.065 93 V CA -0.770 61.594 62.300 0.106 0.000 0.894 93 V CB 2.862 34.779 31.823 0.157 0.000 1.004 93 V HN -0.245 nan 8.190 nan 0.000 0.424 94 V N 5.837 125.750 119.914 -0.002 0.000 2.487 94 V HA 0.578 4.699 4.120 0.001 0.000 0.298 94 V C -0.521 175.547 176.094 -0.043 0.000 1.028 94 V CA -0.407 61.879 62.300 -0.023 0.000 0.860 94 V CB 1.925 33.724 31.823 -0.040 0.000 0.991 94 V HN 0.713 nan 8.190 nan 0.000 0.427 95 I N 4.824 125.382 120.570 -0.020 0.000 2.410 95 I HA 0.454 4.624 4.170 0.001 0.000 0.286 95 I C -0.659 175.449 176.117 -0.015 0.000 1.009 95 I CA -0.815 60.471 61.300 -0.024 0.000 1.111 95 I CB 2.083 40.081 38.000 -0.003 0.000 1.262 95 I HN 0.263 nan 8.210 nan 0.000 0.443 96 V N 5.185 125.083 119.914 -0.026 0.000 2.311 96 V HA 0.207 4.328 4.120 0.001 0.000 0.275 96 V C 0.957 177.046 176.094 -0.007 0.000 1.022 96 V CA -0.176 62.118 62.300 -0.010 0.000 0.830 96 V CB 1.033 32.845 31.823 -0.019 0.000 1.012 96 V HN 0.935 nan 8.190 nan 0.000 0.452 97 T N 0.920 115.476 114.554 0.004 0.000 3.010 97 T HA 0.365 4.716 4.350 0.001 0.000 0.257 97 T C 0.808 175.504 174.700 -0.005 0.000 1.020 97 T CA 0.454 62.553 62.100 -0.002 0.000 0.938 97 T CB 0.462 69.326 68.868 -0.007 0.000 1.049 97 T HN 0.694 nan 8.240 nan 0.000 0.522 98 A N 0.686 123.509 122.820 0.006 0.000 2.498 98 A HA 0.661 4.982 4.320 0.001 0.000 0.239 98 A C 0.849 178.415 177.584 -0.030 0.000 1.068 98 A CA 0.371 52.400 52.037 -0.013 0.000 0.766 98 A CB -0.578 18.446 19.000 0.041 0.000 1.003 98 A HN 1.330 nan 8.150 nan 0.000 0.497 99 G N 0.219 108.963 108.800 -0.095 0.000 2.358 99 G HA2 0.432 4.393 3.960 0.001 0.000 0.303 99 G HA3 0.432 4.393 3.960 0.001 0.000 0.303 99 G C -0.858 173.962 174.900 -0.133 0.000 1.537 99 G CA -1.101 43.950 45.100 -0.082 0.000 0.928 99 G HN 0.576 nan 8.290 nan 0.000 0.656 100 F N 1.035 120.993 119.950 0.014 0.000 2.529 100 F HA 0.413 4.941 4.527 0.001 0.000 0.365 100 F C 1.988 177.792 175.800 0.006 0.000 1.102 100 F CA 0.923 58.928 58.000 0.008 0.000 1.271 100 F CB 1.625 40.629 39.000 0.006 0.000 1.120 100 F HN 0.577 nan 8.300 nan 0.000 0.579 101 T N -1.696 112.967 114.554 0.181 0.000 2.975 101 T HA 0.328 4.678 4.350 0.001 0.000 0.257 101 T C 0.103 174.863 174.700 0.100 0.000 1.003 101 T CA -0.190 61.977 62.100 0.110 0.000 0.932 101 T CB 0.084 68.991 68.868 0.065 0.000 1.087 101 T HN 0.443 nan 8.240 nan 0.000 0.512 109 R N -0.481 120.010 120.500 -0.014 0.000 2.113 109 R HA -0.187 4.154 4.340 0.001 0.000 0.244 109 R C 0.122 176.411 176.300 -0.017 0.000 1.142 109 R CA 2.285 58.378 56.100 -0.011 0.000 0.953 109 R CB -0.898 29.394 30.300 -0.013 0.000 0.860 109 R HN 0.534 nan 8.270 nan 0.000 0.438 110 D N 0.787 121.173 120.400 -0.023 0.000 2.182 110 D HA -0.135 4.505 4.640 0.001 0.000 0.201 110 D C 1.371 177.649 176.300 -0.035 0.000 0.986 110 D CA 1.305 55.287 54.000 -0.029 0.000 0.847 110 D CB -0.412 40.370 40.800 -0.030 0.000 0.942 110 D HN 0.365 nan 8.370 nan 0.000 0.467 111 D N -0.046 120.330 120.400 -0.039 0.000 2.264 111 D HA -0.060 4.580 4.640 0.001 0.000 0.208 111 D C 2.112 178.368 176.300 -0.073 0.000 0.966 111 D CA 0.265 54.232 54.000 -0.055 0.000 0.864 111 D CB 0.057 40.820 40.800 -0.061 0.000 0.933 111 D HN 0.299 nan 8.370 nan 0.000 0.499 112 L N 0.275 121.463 121.223 -0.058 0.000 2.395 112 L HA -0.026 4.314 4.340 0.001 0.000 0.218 112 L C 2.410 179.270 176.870 -0.017 0.000 1.130 112 L CA 0.091 54.898 54.840 -0.055 0.000 0.826 112 L CB -0.216 41.847 42.059 0.006 0.000 0.941 112 L HN 0.012 nan 8.230 nan 0.000 0.451 113 L N 0.624 121.836 121.223 -0.019 0.000 1.971 113 L HA -0.187 4.153 4.340 0.001 0.000 0.215 113 L C -0.053 176.815 176.870 -0.003 0.000 1.072 113 L CA 1.822 56.655 54.840 -0.013 0.000 0.758 113 L CB -1.906 40.131 42.059 -0.036 0.000 0.889 113 L HN 0.266 nan 8.230 nan 0.000 0.433 114 P HA -0.123 nan 4.420 nan 0.000 0.221 114 P C 1.761 179.069 177.300 0.014 0.000 1.150 114 P CA 1.037 64.138 63.100 0.002 0.000 0.800 114 P CB 0.079 31.772 31.700 -0.011 0.000 0.787 115 L N 0.318 121.536 121.223 -0.009 0.000 2.056 115 L HA -0.089 4.252 4.340 0.001 0.000 0.207 115 L C 2.201 179.176 176.870 0.175 0.000 1.078 115 L CA 1.765 56.618 54.840 0.023 0.000 0.749 115 L CB -1.804 40.133 42.059 -0.203 0.000 0.901 115 L HN -0.030 nan 8.230 nan 0.000 0.433 116 N N -0.599 118.200 118.700 0.165 0.000 2.331 116 N HA -0.147 4.593 4.740 0.001 0.000 0.180 116 N C 1.665 177.234 175.510 0.098 0.000 1.019 116 N CA 0.781 53.931 53.050 0.166 0.000 0.881 116 N CB -0.373 38.198 38.487 0.140 0.000 0.972 116 N HN 0.357 nan 8.380 nan 0.000 0.435 117 N N 1.790 120.535 118.700 0.075 0.000 2.069 117 N HA -0.189 4.551 4.740 0.001 0.000 0.191 117 N C 1.557 177.090 175.510 0.040 0.000 1.031 117 N CA 1.400 54.493 53.050 0.072 0.000 0.852 117 N CB -0.081 38.460 38.487 0.090 0.000 1.018 117 N HN 0.184 nan 8.380 nan 0.000 0.423 118 K N 0.066 120.488 120.400 0.038 0.000 2.032 118 K HA -0.096 4.224 4.320 0.001 0.000 0.209 118 K C 2.026 178.635 176.600 0.015 0.000 1.048 118 K CA 1.495 57.788 56.287 0.010 0.000 0.927 118 K CB -0.245 32.282 32.500 0.044 0.000 0.712 118 K HN 0.277 nan 8.250 nan 0.000 0.441 119 I N 0.720 121.332 120.570 0.070 0.000 2.208 119 I HA -0.308 3.862 4.170 0.001 0.000 0.245 119 I C 2.311 178.445 176.117 0.027 0.000 1.097 119 I CA 0.960 62.299 61.300 0.065 0.000 1.363 119 I CB -0.211 37.840 38.000 0.085 0.000 1.051 119 I HN 0.292 nan 8.210 nan 0.000 0.413 120 M N -0.050 119.566 119.600 0.027 0.000 2.175 120 M HA -0.155 4.325 4.480 0.001 0.000 0.264 120 M C 2.426 178.722 176.300 -0.007 0.000 1.063 120 M CA 1.825 57.140 55.300 0.025 0.000 1.119 120 M CB -0.945 31.690 32.600 0.057 0.000 1.377 120 M HN 0.217 nan 8.290 nan 0.000 0.415 121 I N 0.202 120.717 120.570 -0.092 0.000 2.142 121 I HA -0.311 3.859 4.170 0.001 0.000 0.240 121 I C 2.596 178.578 176.117 -0.224 0.000 1.078 121 I CA 1.557 62.684 61.300 -0.289 0.000 1.343 121 I CB -0.406 37.333 38.000 -0.434 0.000 1.046 121 I HN 0.392 nan 8.210 nan 0.000 0.405 122 E N 1.334 121.424 120.200 -0.184 0.000 2.077 122 E HA -0.229 4.122 4.350 0.001 0.000 0.193 122 E C 2.291 178.712 176.600 -0.298 0.000 0.989 122 E CA 1.400 57.651 56.400 -0.248 0.000 0.800 122 E CB -0.049 29.564 29.700 -0.146 0.000 0.746 122 E HN 0.475 nan 8.360 nan 0.000 0.452 123 I N 0.640 121.118 120.570 -0.153 0.000 2.252 123 I HA -0.133 4.038 4.170 0.001 0.000 0.245 123 I C 2.560 178.618 176.117 -0.098 0.000 1.102 123 I CA 1.048 62.287 61.300 -0.102 0.000 1.385 123 I CB -0.487 37.514 38.000 0.002 0.000 1.064 123 I HN 0.244 nan 8.210 nan 0.000 0.414 124 G N 0.638 109.391 108.800 -0.078 0.000 2.440 124 G HA2 -0.211 3.750 3.960 0.001 0.000 0.218 124 G HA3 -0.211 3.750 3.960 0.001 0.000 0.218 124 G C 1.748 176.591 174.900 -0.094 0.000 1.154 124 G CA 0.867 45.939 45.100 -0.046 0.000 0.767 124 G HN 0.490 nan 8.290 nan 0.000 0.552 125 G N 0.186 108.872 108.800 -0.190 0.000 2.476 125 G HA2 -0.266 3.695 3.960 0.001 0.000 0.218 125 G HA3 -0.266 3.695 3.960 0.001 0.000 0.218 125 G C 1.541 176.275 174.900 -0.277 0.000 1.164 125 G CA 1.310 46.246 45.100 -0.272 0.000 0.768 125 G HN 0.616 nan 8.290 nan 0.000 0.560 126 H N -0.177 118.774 119.070 -0.198 0.000 2.423 126 H HA 0.122 4.679 4.556 0.001 0.000 0.297 126 H C 2.597 177.862 175.328 -0.104 0.000 1.075 126 H CA 0.844 56.785 56.048 -0.178 0.000 1.342 126 H CB 0.046 29.626 29.762 -0.304 0.000 1.395 126 H HN 0.313 nan 8.280 nan 0.000 0.530 127 I N 0.664 121.240 120.570 0.011 0.000 2.202 127 I HA -0.258 3.912 4.170 0.001 0.000 0.242 127 I C 2.492 178.606 176.117 -0.005 0.000 1.091 127 I CA 1.248 62.547 61.300 -0.001 0.000 1.368 127 I CB -0.180 37.809 38.000 -0.018 0.000 1.058 127 I HN 0.201 nan 8.210 nan 0.000 0.410 128 K N 1.394 121.780 120.400 -0.024 0.000 2.057 128 K HA -0.209 4.111 4.320 0.001 0.000 0.207 128 K C 2.087 178.680 176.600 -0.013 0.000 1.049 128 K CA 1.523 57.797 56.287 -0.022 0.000 0.931 128 K CB 0.086 32.563 32.500 -0.038 0.000 0.714 128 K HN 0.226 nan 8.250 nan 0.000 0.440 129 K N -0.174 120.218 120.400 -0.013 0.000 2.031 129 K HA -0.020 4.300 4.320 0.001 0.000 0.205 129 K C 1.822 178.434 176.600 0.020 0.000 1.049 129 K CA 1.274 57.563 56.287 0.003 0.000 0.939 129 K CB 0.009 32.514 32.500 0.009 0.000 0.717 129 K HN 0.203 nan 8.250 nan 0.000 0.438 130 N N -0.128 118.589 118.700 0.030 0.000 2.432 130 N HA 0.009 4.749 4.740 0.001 0.000 0.174 130 N C 0.452 175.976 175.510 0.023 0.000 1.037 130 N CA 0.676 53.744 53.050 0.030 0.000 0.892 130 N CB 0.544 39.052 38.487 0.034 0.000 1.049 130 N HN 0.256 nan 8.380 nan 0.000 0.442 131 C N -1.072 118.240 119.300 0.021 0.000 2.985 131 C HA 0.405 4.865 4.460 0.001 0.000 0.332 131 C C 0.759 175.763 174.990 0.024 0.000 1.164 131 C CA -1.388 57.644 59.018 0.024 0.000 1.347 131 C CB 0.214 27.967 27.740 0.023 0.000 1.764 131 C HN 0.404 nan 8.230 nan 0.000 0.489 132 N N 0.572 119.303 118.700 0.051 0.000 2.178 132 N HA -0.269 4.472 4.740 0.001 0.000 0.229 132 N C 0.715 176.283 175.510 0.096 0.000 1.390 132 N CA 1.182 54.277 53.050 0.074 0.000 0.820 132 N CB -0.370 38.161 38.487 0.073 0.000 1.303 132 N HN 1.176 nan 8.380 nan 0.000 0.628 133 A N 0.320 123.182 122.820 0.070 0.000 2.445 133 A HA 0.302 4.622 4.320 0.001 0.000 0.242 133 A C -0.003 177.610 177.584 0.048 0.000 1.075 133 A CA -0.199 51.879 52.037 0.069 0.000 0.777 133 A CB 0.143 19.160 19.000 0.028 0.000 1.013 133 A HN 0.263 nan 8.150 nan 0.000 0.493 134 F N 3.442 123.292 119.950 -0.166 0.000 2.420 134 F HA 0.507 5.034 4.527 0.001 0.000 0.352 134 F C -0.363 175.300 175.800 -0.228 0.000 1.108 134 F CA -0.930 56.860 58.000 -0.349 0.000 1.162 134 F CB 0.574 38.951 39.000 -1.039 0.000 1.118 134 F HN 0.319 nan 8.300 nan 0.000 0.510 135 I N 7.879 127.998 120.570 -0.752 0.000 2.433 135 I HA 0.394 4.564 4.170 0.001 0.000 0.292 135 I C -0.398 175.367 176.117 -0.587 0.000 1.001 135 I CA -0.957 60.058 61.300 -0.475 0.000 1.119 135 I CB 1.440 39.272 38.000 -0.280 0.000 1.289 135 I HN 0.492 nan 8.210 nan 0.000 0.438 136 I N 5.762 126.137 120.570 -0.325 0.000 2.418 136 I HA 0.411 4.582 4.170 0.001 0.000 0.287 136 I C -0.450 175.586 176.117 -0.136 0.000 1.008 136 I CA -0.786 60.381 61.300 -0.221 0.000 1.104 136 I CB 2.298 40.233 38.000 -0.108 0.000 1.264 136 I HN 0.142 nan 8.210 nan 0.000 0.438 137 V N 7.096 126.934 119.914 -0.126 0.000 2.483 137 V HA 0.299 4.419 4.120 0.001 0.000 0.295 137 V C 0.551 176.600 176.094 -0.075 0.000 1.035 137 V CA -0.288 61.955 62.300 -0.095 0.000 0.896 137 V CB 1.888 33.643 31.823 -0.114 0.000 0.986 137 V HN 0.622 nan 8.190 nan 0.000 0.447 138 V N 1.681 121.566 119.914 -0.048 0.000 3.359 138 V HA 0.038 4.159 4.120 0.001 0.000 0.245 138 V C 1.044 177.136 176.094 -0.003 0.000 1.247 138 V CA 0.362 62.642 62.300 -0.033 0.000 1.145 138 V CB 0.364 32.176 31.823 -0.019 0.000 0.906 138 V HN 0.920 nan 8.190 nan 0.000 0.464 139 T N 3.292 117.844 114.554 -0.002 0.000 2.819 139 T HA -0.033 4.318 4.350 0.001 0.000 0.282 139 T C 0.210 174.924 174.700 0.024 0.000 1.013 139 T CA 0.670 62.778 62.100 0.014 0.000 1.159 139 T CB -0.255 68.619 68.868 0.009 0.000 1.007 139 T HN 0.275 nan 8.240 nan 0.000 0.514 140 N N 4.098 122.823 118.700 0.043 0.000 2.508 140 N HA 0.309 5.050 4.740 0.001 0.000 0.285 140 N C -2.372 173.157 175.510 0.031 0.000 1.144 140 N CA -1.612 51.468 53.050 0.049 0.000 0.978 140 N CB 1.063 39.586 38.487 0.060 0.000 1.180 140 N HN 0.363 nan 8.380 nan 0.000 0.484 141 P HA 0.023 nan 4.420 nan 0.000 0.282 141 P C 1.032 178.342 177.300 0.017 0.000 1.274 141 P CA -0.194 62.917 63.100 0.019 0.000 0.770 141 P CB 1.097 32.793 31.700 -0.006 0.000 0.867 142 V N 3.603 123.546 119.914 0.047 0.000 2.407 142 V HA -0.219 3.902 4.120 0.001 0.000 0.248 142 V C 1.529 177.605 176.094 -0.032 0.000 1.055 142 V CA 2.089 64.392 62.300 0.005 0.000 1.049 142 V CB -0.702 31.119 31.823 -0.004 0.000 0.662 142 V HN 0.448 nan 8.190 nan 0.000 0.455 143 D N -0.400 119.996 120.400 -0.007 0.000 2.219 143 D HA -0.101 4.539 4.640 0.001 0.000 0.205 143 D C 2.142 178.418 176.300 -0.039 0.000 0.970 143 D CA 1.537 55.534 54.000 -0.004 0.000 0.851 143 D CB 0.147 40.953 40.800 0.010 0.000 0.943 143 D HN 0.500 nan 8.370 nan 0.000 0.488 144 V N 1.449 121.337 119.914 -0.044 0.000 2.273 144 V HA -0.195 3.926 4.120 0.001 0.000 0.242 144 V C 2.522 178.563 176.094 -0.088 0.000 1.035 144 V CA 1.056 63.323 62.300 -0.054 0.000 1.013 144 V CB -0.299 31.499 31.823 -0.041 0.000 0.652 144 V HN 0.149 nan 8.190 nan 0.000 0.452 145 M N -0.331 119.223 119.600 -0.076 0.000 2.213 145 M HA -0.100 4.380 4.480 0.001 0.000 0.263 145 M C 2.342 178.554 176.300 -0.147 0.000 1.062 145 M CA 1.414 56.671 55.300 -0.072 0.000 1.105 145 M CB -1.214 31.363 32.600 -0.037 0.000 1.385 145 M HN 0.347 nan 8.290 nan 0.000 0.417 146 V N 0.177 119.946 119.914 -0.241 0.000 2.427 146 V HA -0.268 3.852 4.120 0.001 0.000 0.248 146 V C 2.324 178.021 176.094 -0.662 0.000 1.051 146 V CA 2.048 64.111 62.300 -0.394 0.000 1.048 146 V CB -0.340 31.242 31.823 -0.401 0.000 0.666 146 V HN 0.563 nan 8.190 nan 0.000 0.456 147 Q N -0.754 118.590 119.800 -0.760 0.000 2.123 147 Q HA -0.124 4.216 4.340 0.001 0.000 0.199 147 Q C 2.214 178.073 176.000 -0.235 0.000 0.966 147 Q CA 1.819 57.223 55.803 -0.666 0.000 0.845 147 Q CB -0.125 28.436 28.738 -0.296 0.000 0.907 147 Q HN 0.692 nan 8.270 nan 0.000 0.439 148 L N 0.253 121.387 121.223 -0.149 0.000 2.042 148 L HA -0.216 4.124 4.340 0.001 0.000 0.210 148 L C 2.430 179.264 176.870 -0.059 0.000 1.076 148 L CA 0.650 55.458 54.840 -0.054 0.000 0.749 148 L CB -0.503 41.593 42.059 0.061 0.000 0.893 148 L HN 0.323 nan 8.230 nan 0.000 0.432 149 L N -0.717 120.466 121.223 -0.066 0.000 2.093 149 L HA -0.231 4.110 4.340 0.001 0.000 0.208 149 L C 2.611 179.453 176.870 -0.046 0.000 1.085 149 L CA 1.702 56.521 54.840 -0.034 0.000 0.755 149 L CB -0.833 41.192 42.059 -0.057 0.000 0.904 149 L HN 0.275 nan 8.230 nan 0.000 0.435 150 H N -0.814 118.140 119.070 -0.193 0.000 2.319 150 H HA -0.227 4.329 4.556 0.000 0.000 0.297 150 H C 2.024 177.283 175.328 -0.114 0.000 1.097 150 H CA 2.191 58.163 56.048 -0.126 0.000 1.285 150 H CB 0.236 29.942 29.762 -0.094 0.000 1.368 150 H HN 0.512 nan 8.280 nan 0.000 0.495 151 Q N -0.707 118.872 119.800 -0.368 0.000 2.084 151 Q HA -0.147 4.194 4.340 0.001 0.000 0.202 151 Q C 2.060 177.773 176.000 -0.478 0.000 0.978 151 Q CA 1.243 56.742 55.803 -0.506 0.000 0.844 151 Q CB 0.049 28.472 28.738 -0.524 0.000 0.898 151 Q HN 0.676 nan 8.270 nan 0.000 0.426 152 H N -1.026 117.970 119.070 -0.124 0.000 2.544 152 H HA 0.079 4.635 4.556 0.000 0.000 0.269 152 H C 2.215 177.479 175.328 -0.107 0.000 0.970 152 H CA 1.311 57.293 56.048 -0.110 0.000 1.219 152 H CB 0.318 30.021 29.762 -0.097 0.000 1.421 152 H HN 0.265 nan 8.280 nan 0.000 0.555 153 S N -0.812 114.874 115.700 -0.023 0.000 2.478 153 S HA 0.123 4.593 4.470 0.001 0.000 0.222 153 S C 1.912 176.488 174.600 -0.040 0.000 1.008 153 S CA 0.635 58.819 58.200 -0.027 0.000 0.928 153 S CB 0.154 63.345 63.200 -0.016 0.000 0.781 153 S HN 0.480 nan 8.310 nan 0.000 0.518 154 G N 1.307 110.055 108.800 -0.086 0.000 2.168 154 G HA2 -0.282 3.679 3.960 0.001 0.000 0.263 154 G HA3 -0.282 3.679 3.960 0.001 0.000 0.263 154 G C 0.276 175.164 174.900 -0.021 0.000 0.977 154 G CA 0.444 45.493 45.100 -0.085 0.000 0.659 154 G HN 1.616 nan 8.290 nan 0.000 0.533 155 V N -1.968 117.971 119.914 0.040 0.000 2.924 155 V HA 0.691 4.812 4.120 0.001 0.000 0.305 155 V C -1.211 174.996 176.094 0.189 0.000 1.073 155 V CA -1.986 60.372 62.300 0.097 0.000 1.098 155 V CB 0.766 32.635 31.823 0.077 0.000 1.000 155 V HN 0.091 nan 8.190 nan 0.000 0.484 156 P HA 0.135 nan 4.420 nan 0.000 0.267 156 P C 0.677 178.062 177.300 0.142 0.000 1.200 156 P CA -0.273 62.921 63.100 0.157 0.000 0.772 156 P CB 0.354 32.116 31.700 0.104 0.000 0.855 157 K N 2.925 123.386 120.400 0.102 0.000 2.211 157 K HA -0.206 4.115 4.320 0.001 0.000 0.204 157 K C 0.820 177.379 176.600 -0.068 0.000 1.047 157 K CA 1.762 57.985 56.287 -0.106 0.000 0.935 157 K CB -0.610 31.829 32.500 -0.102 0.000 0.728 157 K HN 0.418 nan 8.250 nan 0.000 0.452 158 N N 0.729 119.443 118.700 0.024 0.000 2.461 158 N HA -0.048 4.693 4.740 0.001 0.000 0.188 158 N C 0.379 175.996 175.510 0.179 0.000 1.134 158 N CA 0.278 53.378 53.050 0.082 0.000 0.878 158 N CB 0.365 38.907 38.487 0.092 0.000 0.972 158 N HN 0.151 nan 8.380 nan 0.000 0.456 159 K N 0.412 120.877 120.400 0.107 0.000 2.413 159 K HA 0.335 4.655 4.320 0.001 0.000 0.204 159 K C -0.259 176.177 176.600 -0.275 0.000 1.041 159 K CA -0.204 56.142 56.287 0.098 0.000 1.082 159 K CB 1.276 33.845 32.500 0.116 0.000 0.871 159 K HN 0.261 nan 8.250 nan 0.000 0.535 160 I N 1.140 121.569 120.570 -0.235 0.000 2.607 160 I HA 0.433 4.603 4.170 0.001 0.000 0.290 160 I C -1.466 174.557 176.117 -0.158 0.000 1.129 160 I CA -1.112 60.001 61.300 -0.312 0.000 1.042 160 I CB 1.500 39.423 38.000 -0.128 0.000 1.242 160 I HN 0.004 nan 8.210 nan 0.000 0.421 161 I N 3.548 123.979 120.570 -0.232 0.000 3.095 161 I HA 0.903 5.074 4.170 0.001 0.000 0.310 161 I C -0.706 175.370 176.117 -0.068 0.000 1.196 161 I CA -0.895 60.378 61.300 -0.044 0.000 0.985 161 I CB 2.139 40.135 38.000 -0.007 0.000 1.250 161 I HN 0.575 nan 8.210 nan 0.000 0.446 162 G N 2.428 111.225 108.800 -0.005 0.000 2.452 162 G HA2 0.581 4.541 3.960 0.001 0.000 0.324 162 G HA3 0.581 4.541 3.960 0.001 0.000 0.324 162 G C -1.345 173.510 174.900 -0.075 0.000 1.214 162 G CA -0.801 44.267 45.100 -0.052 0.000 0.947 162 G HN 0.653 nan 8.290 nan 0.000 0.478 163 L N 2.487 123.639 121.223 -0.119 0.000 2.462 163 L HA 0.598 4.938 4.340 0.001 0.000 0.272 163 L C 0.881 177.535 176.870 -0.361 0.000 1.166 163 L CA 1.597 56.328 54.840 -0.182 0.000 0.880 163 L CB 0.835 42.792 42.059 -0.171 0.000 1.142 163 L HN 0.728 nan 8.230 nan 0.000 0.473 164 G N 2.593 111.189 108.800 -0.339 0.000 3.410 164 G HA2 0.106 4.067 3.960 0.001 0.000 0.127 164 G HA3 0.106 4.067 3.960 0.001 0.000 0.127 164 G C 0.842 175.624 174.900 -0.197 0.000 1.332 164 G CA 0.251 45.071 45.100 -0.466 0.000 1.156 164 G HN 0.819 nan 8.290 nan 0.000 0.591 165 G N 0.905 109.642 108.800 -0.105 0.000 2.442 165 G HA2 -0.042 3.918 3.960 0.001 0.000 0.219 165 G HA3 -0.042 3.918 3.960 0.001 0.000 0.219 165 G C 1.745 176.595 174.900 -0.083 0.000 1.141 165 G CA 1.937 46.994 45.100 -0.073 0.000 0.763 165 G HN 0.498 nan 8.290 nan 0.000 0.554 166 V N 0.631 120.495 119.914 -0.083 0.000 2.287 166 V HA -0.159 3.961 4.120 0.001 0.000 0.248 166 V C 2.656 178.709 176.094 -0.068 0.000 1.053 166 V CA 1.768 64.024 62.300 -0.073 0.000 1.027 166 V CB -0.476 31.315 31.823 -0.055 0.000 0.646 166 V HN 0.381 nan 8.190 nan 0.000 0.447 167 L N 0.309 121.492 121.223 -0.068 0.000 2.023 167 L HA -0.104 4.236 4.340 0.001 0.000 0.205 167 L C 2.160 179.019 176.870 -0.018 0.000 1.073 167 L CA 2.036 56.852 54.840 -0.041 0.000 0.745 167 L CB -1.001 41.041 42.059 -0.029 0.000 0.900 167 L HN 0.286 nan 8.230 nan 0.000 0.435 168 D N -0.593 119.816 120.400 0.014 0.000 2.104 168 D HA -0.199 4.442 4.640 0.001 0.000 0.194 168 D C 2.136 178.407 176.300 -0.049 0.000 0.994 168 D CA 2.187 56.195 54.000 0.013 0.000 0.830 168 D CB -0.484 40.342 40.800 0.044 0.000 0.959 168 D HN 0.581 nan 8.370 nan 0.000 0.452 169 T N -0.828 113.685 114.554 -0.069 0.000 2.915 169 T HA -0.135 4.215 4.350 0.001 0.000 0.269 169 T C 2.075 176.722 174.700 -0.087 0.000 1.071 169 T CA 1.669 63.716 62.100 -0.089 0.000 1.132 169 T CB -0.371 68.429 68.868 -0.113 0.000 0.878 169 T HN 0.137 nan 8.240 nan 0.000 0.479 170 S N 1.853 117.501 115.700 -0.087 0.000 2.383 170 S HA -0.161 4.309 4.470 0.001 0.000 0.229 170 S C 2.204 176.715 174.600 -0.148 0.000 1.030 170 S CA 0.836 58.979 58.200 -0.094 0.000 1.002 170 S CB -0.447 62.697 63.200 -0.094 0.000 0.829 170 S HN 0.471 nan 8.310 nan 0.000 0.467 171 R N 0.761 121.142 120.500 -0.198 0.000 2.062 171 R HA 0.197 4.537 4.340 0.001 0.000 0.231 171 R C 2.394 178.428 176.300 -0.444 0.000 1.136 171 R CA 1.256 57.108 56.100 -0.413 0.000 0.948 171 R CB -1.064 29.104 30.300 -0.220 0.000 0.845 171 R HN 0.444 nan 8.270 nan 0.000 0.430 172 L N 1.299 122.434 121.223 -0.147 0.000 2.017 172 L HA -0.159 4.181 4.340 0.001 0.000 0.208 172 L C 1.495 178.357 176.870 -0.013 0.000 1.073 172 L CA 1.920 56.751 54.840 -0.015 0.000 0.745 172 L CB -0.399 41.634 42.059 -0.044 0.000 0.894 172 L HN 0.030 nan 8.230 nan 0.000 0.432 173 K N -1.622 118.751 120.400 -0.044 0.000 2.032 173 K HA -0.263 4.058 4.320 0.001 0.000 0.209 173 K C 2.170 178.753 176.600 -0.029 0.000 1.048 173 K CA 2.109 58.380 56.287 -0.026 0.000 0.927 173 K CB -0.647 31.839 32.500 -0.023 0.000 0.712 173 K HN 0.336 nan 8.250 nan 0.000 0.441 174 Y N 0.645 120.835 120.300 -0.184 0.000 2.128 174 Y HA -0.290 4.260 4.550 0.000 0.000 0.284 174 Y C 1.909 177.766 175.900 -0.072 0.000 1.154 174 Y CA 1.534 59.527 58.100 -0.179 0.000 1.149 174 Y CB -0.434 37.854 38.460 -0.287 0.000 0.976 174 Y HN 0.105 nan 8.280 nan 0.000 0.505 175 Y N -0.750 119.563 120.300 0.023 0.000 2.181 175 Y HA -0.264 4.286 4.550 0.001 0.000 0.288 175 Y C 2.496 178.339 175.900 -0.095 0.000 1.146 175 Y CA 1.073 59.150 58.100 -0.038 0.000 1.164 175 Y CB -0.338 38.156 38.460 0.058 0.000 0.982 175 Y HN 0.085 nan 8.280 nan 0.000 0.515 176 I N -0.142 120.477 120.570 0.082 0.000 2.226 176 I HA -0.311 3.860 4.170 0.001 0.000 0.245 176 I C 2.610 178.677 176.117 -0.083 0.000 1.100 176 I CA 1.602 62.907 61.300 0.009 0.000 1.374 176 I CB -0.492 37.516 38.000 0.013 0.000 1.057 176 I HN 0.251 nan 8.210 nan 0.000 0.413 177 S N 0.242 115.857 115.700 -0.141 0.000 2.423 177 S HA -0.188 4.282 4.470 0.001 0.000 0.231 177 S C 1.942 176.421 174.600 -0.203 0.000 1.014 177 S CA 0.779 58.874 58.200 -0.175 0.000 0.965 177 S CB -0.211 62.877 63.200 -0.186 0.000 0.785 177 S HN 0.388 nan 8.310 nan 0.000 0.495 178 Q N 1.410 121.046 119.800 -0.273 0.000 2.137 178 Q HA 0.105 4.446 4.340 0.001 0.000 0.198 178 Q C 2.141 178.082 176.000 -0.097 0.000 0.960 178 Q CA 1.529 57.200 55.803 -0.219 0.000 0.847 178 Q CB -0.525 28.048 28.738 -0.276 0.000 0.915 178 Q HN 0.682 nan 8.270 nan 0.000 0.448 179 K N 1.052 121.413 120.400 -0.065 0.000 2.057 179 K HA -0.051 4.270 4.320 0.001 0.000 0.207 179 K C 1.766 178.355 176.600 -0.020 0.000 1.049 179 K CA 1.110 57.381 56.287 -0.027 0.000 0.931 179 K CB -0.276 32.219 32.500 -0.008 0.000 0.714 179 K HN 0.153 nan 8.250 nan 0.000 0.440 180 L N 0.253 121.452 121.223 -0.041 0.000 2.558 180 L HA 0.094 4.435 4.340 0.001 0.000 0.225 180 L C 0.196 177.062 176.870 -0.006 0.000 1.128 180 L CA 0.073 54.901 54.840 -0.020 0.000 0.868 180 L CB -0.523 41.477 42.059 -0.098 0.000 1.006 180 L HN 0.367 nan 8.230 nan 0.000 0.454 181 N N 0.606 119.289 118.700 -0.029 0.000 2.725 181 N HA -0.160 4.580 4.740 0.001 0.000 0.251 181 N C -0.629 174.874 175.510 -0.013 0.000 1.031 181 N CA 0.846 53.885 53.050 -0.019 0.000 0.720 181 N CB -0.872 37.618 38.487 0.005 0.000 0.930 181 N HN 0.281 nan 8.380 nan 0.000 0.543 182 V N -3.965 115.926 119.914 -0.038 0.000 3.074 182 V HA 0.604 4.724 4.120 0.001 0.000 0.314 182 V C 1.023 177.098 176.094 -0.031 0.000 1.117 182 V CA -1.245 61.040 62.300 -0.026 0.000 1.014 182 V CB 1.776 33.579 31.823 -0.034 0.000 1.057 182 V HN 0.249 nan 8.190 nan 0.000 0.438 183 C N 4.323 123.618 119.300 -0.009 0.000 2.517 183 C HA 0.227 4.688 4.460 0.001 0.000 0.403 183 C C -0.358 174.630 174.990 -0.003 0.000 1.467 183 C CA 0.073 59.094 59.018 0.004 0.000 1.542 183 C CB 0.034 27.782 27.740 0.014 0.000 2.482 183 C HN 0.917 nan 8.230 nan 0.000 0.610 184 P HA -0.168 nan 4.420 nan 0.000 0.216 184 P C 1.691 179.005 177.300 0.023 0.000 1.154 184 P CA 1.413 64.534 63.100 0.034 0.000 0.865 184 P CB -0.016 31.787 31.700 0.172 0.000 0.789 185 R N -0.128 120.387 120.500 0.026 0.000 2.193 185 R HA -0.112 4.229 4.340 0.001 0.000 0.229 185 R C 1.405 177.708 176.300 0.006 0.000 1.110 185 R CA 1.430 57.538 56.100 0.014 0.000 0.988 185 R CB -1.212 29.098 30.300 0.016 0.000 0.871 185 R HN 0.096 nan 8.270 nan 0.000 0.458 186 D N -0.710 119.690 120.400 0.000 0.000 2.348 186 D HA -0.022 4.618 4.640 0.001 0.000 0.216 186 D C -0.243 176.043 176.300 -0.023 0.000 0.970 186 D CA 0.480 54.477 54.000 -0.005 0.000 0.889 186 D CB 0.203 41.000 40.800 -0.004 0.000 0.912 186 D HN -0.006 nan 8.370 nan 0.000 0.524 187 V N 1.695 121.590 119.914 -0.033 0.000 2.461 187 V HA 0.195 4.315 4.120 0.001 0.000 0.275 187 V C 0.407 176.496 176.094 -0.008 0.000 1.047 187 V CA -0.620 61.656 62.300 -0.040 0.000 0.955 187 V CB 1.399 33.188 31.823 -0.056 0.000 0.988 187 V HN -0.001 nan 8.190 nan 0.000 0.471 188 N N 2.576 121.286 118.700 0.017 0.000 2.319 188 N HA 0.870 5.611 4.740 0.001 0.000 0.305 188 N C -0.829 174.732 175.510 0.084 0.000 1.103 188 N CA -0.138 52.936 53.050 0.040 0.000 0.815 188 N CB 2.253 40.784 38.487 0.073 0.000 1.288 188 N HN 0.908 nan 8.380 nan 0.000 0.493 189 A N 1.348 124.202 122.820 0.056 0.000 2.599 189 A HA 0.525 4.845 4.320 0.001 0.000 0.294 189 A C -1.951 175.616 177.584 -0.029 0.000 1.055 189 A CA -0.561 51.542 52.037 0.110 0.000 0.683 189 A CB 0.766 19.790 19.000 0.040 0.000 1.278 189 A HN 0.793 nan 8.150 nan 0.000 0.412 190 H N -0.038 119.049 119.070 0.027 0.000 2.547 190 H HA 0.711 5.267 4.556 0.000 0.000 0.342 190 H C -0.874 174.420 175.328 -0.057 0.000 1.048 190 H CA -0.162 55.869 56.048 -0.027 0.000 1.204 190 H CB 1.434 31.145 29.762 -0.085 0.000 1.493 190 H HN 0.539 nan 8.280 nan 0.000 0.511 191 I N 4.267 124.825 120.570 -0.020 0.000 2.466 191 I HA 0.416 4.586 4.170 0.001 0.000 0.289 191 I C -0.363 175.731 176.117 -0.039 0.000 1.026 191 I CA -0.993 60.278 61.300 -0.049 0.000 1.078 191 I CB 1.459 39.409 38.000 -0.084 0.000 1.249 191 I HN 0.369 nan 8.210 nan 0.000 0.429 192 V N 2.177 122.061 119.914 -0.049 0.000 3.119 192 V HA 1.017 5.138 4.120 0.001 0.000 0.311 192 V C 0.528 176.470 176.094 -0.253 0.000 1.259 192 V CA 0.343 62.600 62.300 -0.072 0.000 1.067 192 V CB 1.110 32.951 31.823 0.029 0.000 1.123 192 V HN 0.971 nan 8.190 nan 0.000 0.463 193 G N 0.123 108.614 108.800 -0.516 0.000 4.890 193 G HA2 0.224 4.185 3.960 0.001 0.000 0.221 193 G HA3 0.224 4.185 3.960 0.001 0.000 0.221 193 G C 0.392 174.961 174.900 -0.552 0.000 1.472 193 G CA 0.548 45.010 45.100 -1.064 0.000 0.962 193 G HN 2.584 nan 8.290 nan 0.000 0.671 194 A N -1.050 121.581 122.820 -0.315 0.000 2.594 194 A HA 0.704 5.025 4.320 0.001 0.000 0.291 194 A C -0.685 176.876 177.584 -0.037 0.000 1.105 194 A CA 0.525 52.470 52.037 -0.153 0.000 0.694 194 A CB 1.195 20.103 19.000 -0.154 0.000 1.291 194 A HN 1.551 nan 8.150 nan 0.000 0.410 195 H N -0.118 118.891 119.070 -0.101 0.000 2.603 195 H HA 0.585 5.142 4.556 0.002 0.000 0.370 195 H C 0.868 176.153 175.328 -0.073 0.000 1.225 195 H CA 1.257 57.260 56.048 -0.076 0.000 1.410 195 H CB 1.015 30.744 29.762 -0.055 0.000 1.495 195 H HN 2.095 nan 8.280 nan 0.000 0.602 196 G N 2.419 111.031 108.800 -0.314 0.000 2.610 196 G HA2 -0.268 3.693 3.960 0.001 0.000 0.304 196 G HA3 -0.268 3.693 3.960 0.001 0.000 0.304 196 G C 0.543 175.352 174.900 -0.151 0.000 1.309 196 G CA -0.044 44.910 45.100 -0.242 0.000 0.906 196 G HN 0.654 nan 8.290 nan 0.000 0.521 197 N N 0.205 118.837 118.700 -0.112 0.000 2.364 197 N HA -0.055 4.686 4.740 0.001 0.000 0.183 197 N C 1.754 177.224 175.510 -0.066 0.000 1.022 197 N CA 1.261 54.264 53.050 -0.078 0.000 0.883 197 N CB -0.053 38.398 38.487 -0.059 0.000 0.965 197 N HN 0.456 nan 8.380 nan 0.000 0.438 198 K N 0.907 121.260 120.400 -0.077 0.000 2.437 198 K HA 0.128 4.448 4.320 0.001 0.000 0.198 198 K C 0.612 177.151 176.600 -0.101 0.000 1.024 198 K CA -0.185 56.054 56.287 -0.080 0.000 1.148 198 K CB -0.371 32.076 32.500 -0.089 0.000 0.860 198 K HN 0.443 nan 8.250 nan 0.000 0.515 199 M N -0.408 119.134 119.600 -0.096 0.000 2.248 199 M HA 0.040 4.520 4.480 0.001 0.000 0.343 199 M C -0.109 176.136 176.300 -0.092 0.000 1.243 199 M CA 0.382 55.622 55.300 -0.101 0.000 1.025 199 M CB 0.212 32.767 32.600 -0.076 0.000 1.759 199 M HN -0.341 nan 8.290 nan 0.000 0.452 200 V N 5.397 125.250 119.914 -0.102 0.000 2.304 200 V HA 0.285 4.406 4.120 0.001 0.000 0.269 200 V C -0.180 175.879 176.094 -0.058 0.000 1.036 200 V CA -0.629 61.637 62.300 -0.056 0.000 0.840 200 V CB 0.575 32.378 31.823 -0.034 0.000 1.036 200 V HN 0.694 nan 8.190 nan 0.000 0.466 201 L N 6.450 127.615 121.223 -0.097 0.000 2.313 201 L HA 0.389 4.729 4.340 0.001 0.000 0.282 201 L C -0.002 176.851 176.870 -0.028 0.000 1.092 201 L CA 0.389 55.091 54.840 -0.229 0.000 0.831 201 L CB 0.877 42.508 42.059 -0.715 0.000 1.159 201 L HN 0.477 nan 8.230 nan 0.000 0.442 202 L N 4.676 125.935 121.223 0.061 0.000 2.321 202 L HA 0.305 4.646 4.340 0.001 0.000 0.272 202 L C 1.474 178.543 176.870 0.331 0.000 1.050 202 L CA -0.366 54.620 54.840 0.244 0.000 0.893 202 L CB 0.669 42.906 42.059 0.297 0.000 1.272 202 L HN 0.668 nan 8.230 nan 0.000 0.435 203 K N 2.447 123.096 120.400 0.414 0.000 2.074 203 K HA -0.223 4.097 4.320 0.001 0.000 0.209 203 K C 2.031 178.773 176.600 0.237 0.000 1.048 203 K CA 1.653 58.193 56.287 0.422 0.000 0.926 203 K CB 0.105 32.789 32.500 0.306 0.000 0.713 203 K HN 0.478 nan 8.250 nan 0.000 0.444 204 R N -0.637 119.963 120.500 0.167 0.000 2.152 204 R HA -0.137 4.204 4.340 0.001 0.000 0.232 204 R C 0.754 176.981 176.300 -0.123 0.000 1.117 204 R CA 1.421 57.514 56.100 -0.010 0.000 0.981 204 R CB -0.046 30.196 30.300 -0.096 0.000 0.870 204 R HN 0.290 nan 8.270 nan 0.000 0.451 205 Y N -0.082 120.268 120.300 0.083 0.000 2.645 205 Y HA 0.278 4.829 4.550 0.000 0.000 0.307 205 Y C -0.162 175.818 175.900 0.133 0.000 1.151 205 Y CA -0.329 57.807 58.100 0.061 0.000 1.291 205 Y CB 0.291 38.736 38.460 -0.025 0.000 1.135 205 Y HN -0.067 nan 8.280 nan 0.000 0.523 206 I N 1.094 121.794 120.570 0.218 0.000 2.353 206 I HA 0.298 4.468 4.170 0.001 0.000 0.293 206 I C 0.193 176.378 176.117 0.113 0.000 0.992 206 I CA -0.443 60.963 61.300 0.176 0.000 1.268 206 I CB 1.336 39.440 38.000 0.172 0.000 1.387 206 I HN 0.068 nan 8.210 nan 0.000 0.478 207 T N 1.924 116.532 114.554 0.090 0.000 2.916 207 T HA 0.601 4.952 4.350 0.001 0.000 0.292 207 T C 0.123 174.808 174.700 -0.024 0.000 1.055 207 T CA -0.644 61.487 62.100 0.052 0.000 1.009 207 T CB 2.384 71.300 68.868 0.080 0.000 1.118 207 T HN 0.227 nan 8.240 nan 0.000 0.497 208 V N -0.100 119.770 119.914 -0.074 0.000 3.431 208 V HA 0.234 4.355 4.120 0.001 0.000 0.255 208 V C -1.477 174.605 176.094 -0.021 0.000 1.403 208 V CA -0.384 61.807 62.300 -0.182 0.000 1.101 208 V CB -0.796 30.615 31.823 -0.686 0.000 0.891 208 V HN 0.669 nan 8.190 nan 0.000 0.446 209 P HA -0.010 nan 4.420 nan 0.000 0.323 209 P C 0.865 178.283 177.300 0.196 0.000 1.374 209 P CA 0.381 63.551 63.100 0.117 0.000 0.798 209 P CB 0.051 31.792 31.700 0.068 0.000 1.763 210 Q N -0.908 118.971 119.800 0.132 0.000 1.886 210 Q HA -0.376 3.964 4.340 0.001 0.000 0.150 210 Q C 1.551 177.609 176.000 0.097 0.000 1.515 210 Q CA 2.715 58.574 55.803 0.092 0.000 1.422 210 Q CB -1.831 26.936 28.738 0.047 0.000 1.524 210 Q HN 0.593 nan 8.270 nan 0.000 0.768 211 E N -1.437 118.832 120.200 0.116 0.000 2.118 211 E HA -0.168 4.183 4.350 0.001 0.000 0.195 211 E C 1.596 178.171 176.600 -0.042 0.000 0.992 211 E CA 1.418 57.825 56.400 0.011 0.000 0.804 211 E CB -0.294 29.374 29.700 -0.052 0.000 0.741 211 E HN 0.526 nan 8.360 nan 0.000 0.458 212 F N 0.586 120.539 119.950 0.006 0.000 2.325 212 F HA -0.044 4.483 4.527 0.001 0.000 0.299 212 F C 2.129 177.930 175.800 0.001 0.000 1.090 212 F CA 0.652 58.655 58.000 0.005 0.000 1.392 212 F CB -0.152 38.855 39.000 0.011 0.000 1.053 212 F HN -0.037 nan 8.300 nan 0.000 0.521 213 I N -0.199 120.471 120.570 0.166 0.000 2.233 213 I HA -0.273 3.897 4.170 0.001 0.000 0.243 213 I C 2.017 178.155 176.117 0.036 0.000 1.093 213 I CA 0.921 62.269 61.300 0.081 0.000 1.380 213 I CB -0.537 37.496 38.000 0.056 0.000 1.067 213 I HN 0.043 nan 8.210 nan 0.000 0.413 214 N N 1.292 120.004 118.700 0.021 0.000 2.137 214 N HA -0.223 4.517 4.740 0.001 0.000 0.190 214 N C 1.348 176.845 175.510 -0.021 0.000 1.017 214 N CA 1.573 54.620 53.050 -0.006 0.000 0.859 214 N CB -0.768 37.709 38.487 -0.018 0.000 1.002 214 N HN 0.475 nan 8.380 nan 0.000 0.428 215 N N 0.221 118.899 118.700 -0.036 0.000 2.467 215 N HA 0.021 4.762 4.740 0.001 0.000 0.184 215 N C -0.472 175.026 175.510 -0.020 0.000 1.106 215 N CA 0.069 53.087 53.050 -0.053 0.000 0.892 215 N CB 0.310 38.725 38.487 -0.120 0.000 0.969 215 N HN 0.166 nan 8.380 nan 0.000 0.454 219 I N 0.780 121.408 120.570 0.097 0.000 2.775 219 I HA 0.438 4.608 4.170 0.001 0.000 0.295 219 I C -0.568 175.573 176.117 0.040 0.000 1.287 219 I CA -0.197 61.140 61.300 0.061 0.000 1.029 219 I CB 2.280 40.317 38.000 0.062 0.000 1.282 219 I HN 0.099 nan 8.210 nan 0.000 0.426 220 S N 4.037 119.745 115.700 0.013 0.000 2.651 220 S HA 0.374 4.845 4.470 0.001 0.000 0.291 220 S C 0.486 175.070 174.600 -0.027 0.000 1.141 220 S CA -0.614 57.584 58.200 -0.004 0.000 1.027 220 S CB 1.711 64.906 63.200 -0.009 0.000 1.043 220 S HN 0.680 nan 8.310 nan 0.000 0.530 221 D N 1.452 121.829 120.400 -0.038 0.000 2.123 221 D HA -0.105 4.535 4.640 0.001 0.000 0.196 221 D C 2.130 178.373 176.300 -0.096 0.000 0.992 221 D CA 1.778 55.734 54.000 -0.075 0.000 0.833 221 D CB -0.513 40.250 40.800 -0.062 0.000 0.954 221 D HN 0.727 nan 8.370 nan 0.000 0.455 222 A N 1.136 123.918 122.820 -0.063 0.000 1.898 222 A HA -0.124 4.197 4.320 0.001 0.000 0.216 222 A C 1.335 178.884 177.584 -0.059 0.000 1.181 222 A CA 0.747 52.748 52.037 -0.059 0.000 0.620 222 A CB -0.295 18.683 19.000 -0.038 0.000 0.819 222 A HN 0.184 nan 8.150 nan 0.000 0.442 226 E N 1.424 121.464 120.200 -0.267 0.000 2.110 226 E HA -0.138 4.212 4.350 0.001 0.000 0.193 226 E C 2.068 178.652 176.600 -0.027 0.000 0.988 226 E CA 1.363 57.638 56.400 -0.209 0.000 0.804 226 E CB 0.017 29.634 29.700 -0.139 0.000 0.745 226 E HN 0.530 nan 8.360 nan 0.000 0.458 227 A N 1.217 124.024 122.820 -0.022 0.000 1.898 227 A HA -0.145 4.176 4.320 0.001 0.000 0.216 227 A C 2.153 179.763 177.584 0.043 0.000 1.181 227 A CA 0.922 52.962 52.037 0.004 0.000 0.620 227 A CB -0.492 18.495 19.000 -0.021 0.000 0.819 227 A HN 0.125 nan 8.150 nan 0.000 0.442 228 I N -1.575 119.044 120.570 0.082 0.000 2.286 228 I HA -0.222 3.948 4.170 0.001 0.000 0.248 228 I C 2.178 178.496 176.117 0.335 0.000 1.115 228 I CA 1.029 62.431 61.300 0.171 0.000 1.392 228 I CB -0.295 37.840 38.000 0.226 0.000 1.065 228 I HN 0.253 nan 8.210 nan 0.000 0.418 229 F N 1.294 121.277 119.950 0.055 0.000 2.102 229 F HA -0.226 4.301 4.527 -0.001 0.000 0.298 229 F C 2.329 178.157 175.800 0.046 0.000 1.105 229 F CA 1.283 59.319 58.000 0.060 0.000 1.239 229 F CB -0.983 38.044 39.000 0.046 0.000 0.991 229 F HN 0.120 nan 8.300 nan 0.000 0.474 230 D N -0.478 120.060 120.400 0.231 0.000 2.123 230 D HA -0.169 4.471 4.640 0.001 0.000 0.196 230 D C 2.407 178.750 176.300 0.072 0.000 0.992 230 D CA 0.970 55.038 54.000 0.113 0.000 0.833 230 D CB -0.411 40.431 40.800 0.069 0.000 0.954 230 D HN 0.175 nan 8.370 nan 0.000 0.455 231 R N 0.116 120.653 120.500 0.061 0.000 2.096 231 R HA -0.091 4.249 4.340 0.001 0.000 0.235 231 R C 1.986 178.359 176.300 0.122 0.000 1.127 231 R CA 1.402 57.508 56.100 0.010 0.000 0.968 231 R CB -0.111 30.090 30.300 -0.166 0.000 0.861 231 R HN 0.078 nan 8.270 nan 0.000 0.440 232 T N 0.207 114.878 114.554 0.195 0.000 2.708 232 T HA -0.096 4.254 4.350 0.001 0.000 0.266 232 T C 1.799 176.547 174.700 0.080 0.000 1.037 232 T CA 1.462 63.681 62.100 0.198 0.000 1.146 232 T CB -0.120 68.818 68.868 0.116 0.000 0.865 232 T HN 0.026 nan 8.240 nan 0.000 0.435 233 V N 2.518 122.456 119.914 0.041 0.000 2.343 233 V HA -0.126 3.995 4.120 0.001 0.000 0.247 233 V C 1.935 178.026 176.094 -0.005 0.000 1.051 233 V CA 1.426 63.726 62.300 -0.001 0.000 1.036 233 V CB -0.441 31.383 31.823 0.001 0.000 0.654 233 V HN 0.491 nan 8.190 nan 0.000 0.451 234 N N -0.662 118.048 118.700 0.016 0.000 2.314 234 N HA 0.010 4.751 4.740 0.001 0.000 0.200 234 N C 1.572 177.089 175.510 0.012 0.000 1.135 234 N CA 0.458 53.509 53.050 0.002 0.000 0.835 234 N CB 0.514 39.000 38.487 -0.001 0.000 0.989 234 N HN 0.414 nan 8.380 nan 0.000 0.478 235 T N 0.941 115.520 114.554 0.043 0.000 2.684 235 T HA -0.141 4.209 4.350 0.001 0.000 0.267 235 T C 2.052 176.765 174.700 0.022 0.000 1.036 235 T CA 1.503 63.643 62.100 0.066 0.000 1.148 235 T CB -0.079 68.865 68.868 0.126 0.000 0.863 235 T HN 0.346 nan 8.240 nan 0.000 0.436 236 A N 1.312 124.130 122.820 -0.004 0.000 1.892 236 A HA -0.095 4.225 4.320 0.001 0.000 0.218 236 A C 2.251 179.824 177.584 -0.018 0.000 1.188 236 A CA 1.661 53.688 52.037 -0.016 0.000 0.631 236 A CB -0.913 18.065 19.000 -0.037 0.000 0.822 236 A HN 0.430 nan 8.150 nan 0.000 0.447 237 L N 0.010 121.219 121.223 -0.024 0.000 2.083 237 L HA -0.139 4.201 4.340 0.001 0.000 0.209 237 L C 2.275 179.125 176.870 -0.033 0.000 1.083 237 L CA 2.687 57.510 54.840 -0.029 0.000 0.752 237 L CB -0.652 41.389 42.059 -0.029 0.000 0.899 237 L HN 0.623 nan 8.230 nan 0.000 0.433 238 E N -0.292 119.894 120.200 -0.023 0.000 2.051 238 E HA -0.254 4.096 4.350 0.001 0.000 0.192 238 E C 2.243 178.823 176.600 -0.033 0.000 0.991 238 E CA 1.905 58.289 56.400 -0.027 0.000 0.799 238 E CB -0.254 29.439 29.700 -0.012 0.000 0.748 238 E HN 0.637 nan 8.360 nan 0.000 0.449 239 I N 0.414 120.972 120.570 -0.020 0.000 2.208 239 I HA -0.266 3.905 4.170 0.001 0.000 0.245 239 I C 2.383 178.477 176.117 -0.038 0.000 1.097 239 I CA 0.744 62.028 61.300 -0.027 0.000 1.363 239 I CB -0.117 37.866 38.000 -0.028 0.000 1.051 239 I HN 0.080 nan 8.210 nan 0.000 0.413 240 V N 0.995 120.886 119.914 -0.037 0.000 2.427 240 V HA -0.221 3.899 4.120 0.001 0.000 0.248 240 V C 1.995 178.023 176.094 -0.110 0.000 1.051 240 V CA 1.718 63.993 62.300 -0.040 0.000 1.048 240 V CB -0.747 31.062 31.823 -0.022 0.000 0.666 240 V HN 0.446 nan 8.190 nan 0.000 0.456 241 N N 0.186 118.809 118.700 -0.130 0.000 2.381 241 N HA -0.015 4.725 4.740 0.001 0.000 0.182 241 N C 1.418 176.739 175.510 -0.315 0.000 1.025 241 N CA 0.885 53.804 53.050 -0.218 0.000 0.888 241 N CB -0.269 38.137 38.487 -0.135 0.000 0.965 241 N HN 0.404 nan 8.380 nan 0.000 0.438 242 L N 0.252 121.368 121.223 -0.178 0.000 2.627 242 L HA 0.063 4.403 4.340 0.001 0.000 0.233 242 L C -0.129 176.723 176.870 -0.031 0.000 1.144 242 L CA 0.169 54.944 54.840 -0.109 0.000 0.892 242 L CB -0.537 41.502 42.059 -0.033 0.000 1.039 242 L HN 0.267 nan 8.230 nan 0.000 0.442 243 H N -1.672 117.401 119.070 0.004 0.000 2.903 243 H HA -0.127 4.430 4.556 0.001 0.000 0.285 243 H C 0.341 175.676 175.328 0.012 0.000 1.231 243 H CA 0.578 56.632 56.048 0.009 0.000 1.135 243 H CB -1.498 28.269 29.762 0.009 0.000 1.328 243 H HN 0.524 nan 8.280 nan 0.000 0.388 244 A N 0.153 123.018 122.820 0.075 0.000 2.470 244 A HA 0.871 5.191 4.320 0.001 0.000 0.271 244 A C 0.028 177.637 177.584 0.041 0.000 1.269 244 A CA 0.130 52.197 52.037 0.050 0.000 0.828 244 A CB 1.867 20.864 19.000 -0.006 0.000 1.374 244 A HN 0.558 nan 8.150 nan 0.000 0.454 245 S N -0.113 115.608 115.700 0.034 0.000 2.546 245 S HA 0.754 5.224 4.470 0.001 0.000 0.274 245 S C -3.293 171.283 174.600 -0.040 0.000 1.121 245 S CA -1.310 56.922 58.200 0.055 0.000 0.887 245 S CB 1.713 65.006 63.200 0.156 0.000 1.094 245 S HN 0.571 nan 8.310 nan 0.000 0.474 246 P HA 0.268 nan 4.420 nan 0.000 0.276 246 P C -0.713 176.613 177.300 0.043 0.000 1.253 246 P CA -0.134 62.924 63.100 -0.069 0.000 0.766 246 P CB -0.292 31.400 31.700 -0.013 0.000 0.845 247 Y N 0.228 120.525 120.300 -0.005 0.000 2.463 247 Y HA 0.133 4.683 4.550 0.000 0.000 0.288 247 Y C 1.359 177.250 175.900 -0.016 0.000 1.041 247 Y CA -0.379 57.716 58.100 -0.008 0.000 1.054 247 Y CB -0.668 37.787 38.460 -0.008 0.000 1.380 247 Y HN -0.057 nan 8.280 nan 0.000 0.581 248 V N 1.894 121.761 119.914 -0.077 0.000 2.244 248 V HA -0.231 3.889 4.120 0.001 0.000 0.244 248 V C 2.788 178.867 176.094 -0.026 0.000 1.042 248 V CA 2.607 64.894 62.300 -0.022 0.000 1.006 248 V CB -1.119 30.633 31.823 -0.118 0.000 0.641 248 V HN 0.576 nan 8.190 nan 0.000 0.446 249 A N 0.375 123.154 122.820 -0.068 0.000 1.898 249 A HA -0.072 4.248 4.320 0.001 0.000 0.216 249 A C 0.568 178.137 177.584 -0.025 0.000 1.181 249 A CA 1.797 53.798 52.037 -0.060 0.000 0.620 249 A CB -1.886 17.060 19.000 -0.090 0.000 0.819 249 A HN 0.527 nan 8.150 nan 0.000 0.442 250 P HA -0.205 nan 4.420 nan 0.000 0.216 250 P C 1.752 179.061 177.300 0.016 0.000 1.154 250 P CA 2.181 65.291 63.100 0.017 0.000 0.865 250 P CB -0.101 31.630 31.700 0.053 0.000 0.789 251 A N -0.294 122.547 122.820 0.035 0.000 1.898 251 A HA -0.081 4.240 4.320 0.001 0.000 0.216 251 A C 2.328 179.921 177.584 0.015 0.000 1.181 251 A CA 2.056 54.113 52.037 0.033 0.000 0.620 251 A CB -1.585 17.449 19.000 0.056 0.000 0.819 251 A HN 0.192 nan 8.150 nan 0.000 0.442 252 A N -0.132 122.690 122.820 0.003 0.000 1.933 252 A HA 0.174 4.494 4.320 0.001 0.000 0.218 252 A C 2.488 180.068 177.584 -0.007 0.000 1.175 252 A CA 2.031 54.065 52.037 -0.005 0.000 0.628 252 A CB -0.971 18.016 19.000 -0.021 0.000 0.814 252 A HN 1.022 nan 8.150 nan 0.000 0.444 253 A N 0.100 122.911 122.820 -0.016 0.000 1.877 253 A HA -0.104 4.217 4.320 0.001 0.000 0.216 253 A C 2.094 179.674 177.584 -0.007 0.000 1.186 253 A CA 1.595 53.620 52.037 -0.020 0.000 0.620 253 A CB -0.649 18.329 19.000 -0.036 0.000 0.822 253 A HN 0.497 nan 8.150 nan 0.000 0.443 254 I N -0.013 120.555 120.570 -0.002 0.000 2.226 254 I HA -0.229 3.941 4.170 0.001 0.000 0.245 254 I C 2.038 178.174 176.117 0.031 0.000 1.100 254 I CA 0.837 62.143 61.300 0.011 0.000 1.374 254 I CB -0.263 37.741 38.000 0.008 0.000 1.057 254 I HN 0.235 nan 8.210 nan 0.000 0.413 255 I N 0.564 121.150 120.570 0.026 0.000 2.394 255 I HA -0.239 3.932 4.170 0.001 0.000 0.251 255 I C 2.507 178.645 176.117 0.035 0.000 1.136 255 I CA 1.416 62.736 61.300 0.034 0.000 1.425 255 I CB -1.256 36.759 38.000 0.025 0.000 1.079 255 I HN 0.387 nan 8.210 nan 0.000 0.425 256 E N 0.786 121.000 120.200 0.023 0.000 2.085 256 E HA -0.239 4.112 4.350 0.001 0.000 0.194 256 E C 2.337 178.959 176.600 0.037 0.000 0.994 256 E CA 1.372 57.785 56.400 0.021 0.000 0.801 256 E CB 0.028 29.732 29.700 0.007 0.000 0.743 256 E HN 0.369 nan 8.360 nan 0.000 0.453 257 M N 0.157 119.786 119.600 0.050 0.000 2.067 257 M HA -0.143 4.337 4.480 0.001 0.000 0.260 257 M C 2.435 178.809 176.300 0.123 0.000 1.069 257 M CA 1.755 57.106 55.300 0.085 0.000 1.117 257 M CB -0.168 32.490 32.600 0.097 0.000 1.334 257 M HN 0.195 nan 8.290 nan 0.000 0.407 258 A N -0.239 122.658 122.820 0.128 0.000 1.902 258 A HA -0.216 4.105 4.320 0.001 0.000 0.217 258 A C 2.032 179.693 177.584 0.130 0.000 1.181 258 A CA 1.950 54.084 52.037 0.162 0.000 0.623 258 A CB -0.828 18.252 19.000 0.132 0.000 0.818 258 A HN 0.586 nan 8.150 nan 0.000 0.443 259 E N -0.417 119.829 120.200 0.078 0.000 2.077 259 E HA -0.167 4.183 4.350 0.001 0.000 0.193 259 E C 2.166 178.780 176.600 0.023 0.000 0.989 259 E CA 1.210 57.638 56.400 0.046 0.000 0.800 259 E CB -0.175 29.543 29.700 0.030 0.000 0.746 259 E HN 0.532 nan 8.360 nan 0.000 0.452 260 S N -0.738 114.978 115.700 0.027 0.000 2.370 260 S HA -0.219 4.252 4.470 0.001 0.000 0.226 260 S C 1.781 176.361 174.600 -0.034 0.000 1.033 260 S CA 1.391 59.591 58.200 -0.000 0.000 1.011 260 S CB -0.483 62.724 63.200 0.013 0.000 0.852 260 S HN 0.539 nan 8.310 nan 0.000 0.457 261 Y N 1.842 122.035 120.300 -0.178 0.000 2.089 261 Y HA -0.057 4.494 4.550 0.001 0.000 0.282 261 Y C 1.976 177.759 175.900 -0.196 0.000 1.139 261 Y CA 1.834 59.744 58.100 -0.316 0.000 1.123 261 Y CB -0.619 37.464 38.460 -0.629 0.000 0.980 261 Y HN 0.226 nan 8.280 nan 0.000 0.493 262 L N 0.147 121.302 121.223 -0.112 0.000 2.042 262 L HA -0.246 4.094 4.340 0.001 0.000 0.210 262 L C 1.973 178.736 176.870 -0.177 0.000 1.076 262 L CA 1.865 56.613 54.840 -0.153 0.000 0.749 262 L CB -0.433 41.636 42.059 0.016 0.000 0.893 262 L HN 0.193 nan 8.230 nan 0.000 0.432 263 K N -0.857 119.469 120.400 -0.122 0.000 2.358 263 K HA 0.013 4.334 4.320 0.001 0.000 0.197 263 K C -0.084 176.449 176.600 -0.111 0.000 1.025 263 K CA 0.039 56.269 56.287 -0.095 0.000 1.104 263 K CB 0.298 32.768 32.500 -0.049 0.000 0.855 263 K HN 0.028 nan 8.250 nan 0.000 0.531 264 D N 1.075 121.377 120.400 -0.162 0.000 2.689 264 D HA -0.185 4.456 4.640 0.001 0.000 0.237 264 D C 0.315 176.565 176.300 -0.084 0.000 1.148 264 D CA 0.297 54.209 54.000 -0.147 0.000 0.656 264 D CB -1.204 39.511 40.800 -0.143 0.000 1.050 264 D HN 0.223 nan 8.370 nan 0.000 0.426 265 L N 0.451 121.636 121.223 -0.064 0.000 2.217 265 L HA 0.005 4.346 4.340 0.001 0.000 0.211 265 L C 1.601 178.456 176.870 -0.026 0.000 1.107 265 L CA 1.094 55.912 54.840 -0.036 0.000 0.783 265 L CB -0.270 41.776 42.059 -0.022 0.000 0.919 265 L HN 0.245 nan 8.230 nan 0.000 0.442 266 K N 0.263 120.645 120.400 -0.030 0.000 3.117 266 K HA -0.181 4.140 4.320 0.001 0.000 0.269 266 K C -0.245 176.355 176.600 -0.000 0.000 1.098 266 K CA 0.525 56.803 56.287 -0.015 0.000 0.785 266 K CB -1.582 30.909 32.500 -0.015 0.000 1.242 266 K HN 0.329 nan 8.250 nan 0.000 0.491 267 K N 0.827 121.228 120.400 0.002 0.000 2.355 267 K HA 0.175 4.496 4.320 0.001 0.000 0.270 267 K C 0.405 177.016 176.600 0.019 0.000 1.003 267 K CA -0.258 56.035 56.287 0.010 0.000 0.957 267 K CB 0.970 33.475 32.500 0.008 0.000 0.939 267 K HN -0.071 nan 8.250 nan 0.000 0.482 268 V N 5.501 125.429 119.914 0.024 0.000 2.389 268 V HA 0.214 4.335 4.120 0.001 0.000 0.264 268 V C -0.090 176.012 176.094 0.015 0.000 1.049 268 V CA -0.266 62.054 62.300 0.033 0.000 0.932 268 V CB -0.129 31.728 31.823 0.056 0.000 1.011 268 V HN 0.510 nan 8.190 nan 0.000 0.475 269 L N 5.996 127.228 121.223 0.015 0.000 2.436 269 L HA 0.598 4.938 4.340 0.001 0.000 0.268 269 L C -0.517 176.352 176.870 -0.002 0.000 0.974 269 L CA -0.582 54.255 54.840 -0.005 0.000 0.826 269 L CB 2.577 44.643 42.059 0.011 0.000 1.291 269 L HN 0.428 nan 8.230 nan 0.000 0.406 270 I N 2.252 122.799 120.570 -0.038 0.000 2.337 270 I HA 0.312 4.483 4.170 0.001 0.000 0.291 270 I C -0.455 175.651 176.117 -0.018 0.000 1.046 270 I CA -0.025 61.261 61.300 -0.024 0.000 1.324 270 I CB 0.594 38.556 38.000 -0.064 0.000 1.409 270 I HN 0.555 nan 8.210 nan 0.000 0.494 271 C N 3.300 122.607 119.300 0.010 0.000 3.171 271 C HA 0.383 4.844 4.460 0.001 0.000 0.308 271 C C 0.366 175.374 174.990 0.031 0.000 1.334 271 C CA -0.842 58.181 59.018 0.009 0.000 1.473 271 C CB 1.905 29.666 27.740 0.036 0.000 1.866 271 C HN 0.706 nan 8.230 nan 0.000 0.465 272 S N 1.021 116.744 115.700 0.039 0.000 2.481 272 S HA 0.537 5.008 4.470 0.001 0.000 0.276 272 S C -0.200 174.512 174.600 0.186 0.000 1.247 272 S CA 0.377 58.642 58.200 0.109 0.000 1.053 272 S CB 0.063 63.335 63.200 0.120 0.000 0.925 272 S HN 0.853 nan 8.310 nan 0.000 0.491 273 T N 4.087 118.676 114.554 0.059 0.000 2.864 273 T HA 0.445 4.796 4.350 0.001 0.000 0.299 273 T C -1.099 173.107 174.700 -0.824 0.000 1.166 273 T CA -0.750 61.210 62.100 -0.232 0.000 1.007 273 T CB 0.876 69.677 68.868 -0.112 0.000 1.219 273 T HN 0.545 nan 8.240 nan 0.000 0.506 274 L N 4.061 124.440 121.223 -1.407 0.000 2.534 274 L HA 0.410 4.750 4.340 0.001 0.000 0.271 274 L C -0.661 175.951 176.870 -0.430 0.000 1.178 274 L CA 0.357 54.485 54.840 -1.187 0.000 0.907 274 L CB -0.426 41.102 42.059 -0.886 0.000 1.164 274 L HN 0.525 nan 8.230 nan 0.000 0.482 275 L N 6.192 127.279 121.223 -0.227 0.000 2.331 275 L HA 0.290 4.630 4.340 0.001 0.000 0.278 275 L C 0.434 177.293 176.870 -0.017 0.000 1.106 275 L CA -0.047 54.776 54.840 -0.029 0.000 0.824 275 L CB 0.456 42.593 42.059 0.131 0.000 1.142 275 L HN 0.659 nan 8.230 nan 0.000 0.443 276 E N 2.472 122.661 120.200 -0.018 0.000 3.846 276 E HA 0.306 4.656 4.350 0.001 0.000 0.216 276 E C 0.756 177.346 176.600 -0.016 0.000 1.092 276 E CA 0.133 56.525 56.400 -0.013 0.000 1.370 276 E CB 1.026 30.709 29.700 -0.029 0.000 1.227 276 E HN 1.000 nan 8.360 nan 0.000 0.442 277 G N 0.910 109.711 108.800 0.002 0.000 2.316 277 G HA2 -0.246 3.715 3.960 0.001 0.000 0.203 277 G HA3 -0.246 3.715 3.960 0.001 0.000 0.203 277 G C 0.239 175.098 174.900 -0.067 0.000 0.999 277 G CA -0.759 44.325 45.100 -0.027 0.000 0.649 277 G HN 0.266 nan 8.290 nan 0.000 0.489 278 Q N -0.187 119.551 119.800 -0.103 0.000 2.286 278 Q HA 0.468 4.808 4.340 0.001 0.000 0.290 278 Q C 0.599 176.470 176.000 -0.216 0.000 1.049 278 Q CA 0.598 56.214 55.803 -0.311 0.000 0.923 278 Q CB -0.125 28.385 28.738 -0.380 0.000 1.183 278 Q HN 0.707 nan 8.270 nan 0.000 0.383 279 Y N 0.010 120.197 120.300 -0.189 0.000 4.798 279 Y HA -0.284 4.267 4.550 0.002 0.000 0.237 279 Y C 1.215 177.049 175.900 -0.110 0.000 1.017 279 Y CA 1.038 58.975 58.100 -0.271 0.000 2.010 279 Y CB -2.002 36.000 38.460 -0.763 0.000 1.582 279 Y HN 0.988 nan 8.280 nan 0.000 0.621 280 G N -1.108 107.672 108.800 -0.032 0.000 2.143 280 G HA2 -0.294 3.666 3.960 0.001 0.000 0.249 280 G HA3 -0.294 3.666 3.960 0.001 0.000 0.249 280 G C -0.235 174.522 174.900 -0.238 0.000 0.981 280 G CA 0.239 45.262 45.100 -0.127 0.000 0.665 280 G HN 0.700 nan 8.290 nan 0.000 0.528 281 H N 0.109 119.228 119.070 0.080 0.000 2.529 281 H HA 0.676 5.232 4.556 0.000 0.000 0.348 281 H C -0.390 174.987 175.328 0.082 0.000 1.079 281 H CA 0.148 56.266 56.048 0.118 0.000 1.198 281 H CB 2.074 31.970 29.762 0.222 0.000 1.521 281 H HN 0.208 nan 8.280 nan 0.000 0.514 282 S N 2.132 117.938 115.700 0.176 0.000 2.671 282 S HA 0.287 4.757 4.470 0.001 0.000 0.299 282 S C -0.769 173.909 174.600 0.131 0.000 1.116 282 S CA -0.892 57.377 58.200 0.115 0.000 0.912 282 S CB 2.014 65.251 63.200 0.061 0.000 1.130 282 S HN 0.738 nan 8.310 nan 0.000 0.501 286 F N 3.839 123.806 119.950 0.027 0.000 2.399 286 F HA 0.860 5.387 4.527 0.000 0.000 0.334 286 F C 0.866 176.657 175.800 -0.015 0.000 1.097 286 F CA -0.069 57.935 58.000 0.008 0.000 1.076 286 F CB 1.846 40.835 39.000 -0.017 0.000 1.162 286 F HN 0.487 nan 8.300 nan 0.000 0.495 287 G N 0.494 109.363 108.800 0.114 0.000 2.692 287 G HA2 0.500 4.461 3.960 0.001 0.000 0.291 287 G HA3 0.500 4.461 3.960 0.001 0.000 0.291 287 G C -1.038 173.882 174.900 0.034 0.000 1.423 287 G CA -0.773 44.335 45.100 0.012 0.000 0.843 287 G HN 0.847 nan 8.290 nan 0.000 0.486 288 G N -0.494 108.275 108.800 -0.052 0.000 2.358 288 G HA2 0.517 4.478 3.960 0.001 0.000 0.273 288 G HA3 0.517 4.478 3.960 0.001 0.000 0.273 288 G C -0.164 174.774 174.900 0.064 0.000 1.215 288 G CA 0.563 45.655 45.100 -0.013 0.000 0.910 288 G HN 0.784 nan 8.290 nan 0.000 0.467 289 T N 3.197 117.815 114.554 0.108 0.000 2.853 289 T HA 0.600 4.951 4.350 0.001 0.000 0.311 289 T C -2.920 171.854 174.700 0.123 0.000 1.307 289 T CA -1.179 61.025 62.100 0.172 0.000 1.019 289 T CB 2.326 71.383 68.868 0.316 0.000 1.264 289 T HN 0.272 nan 8.240 nan 0.000 0.497 290 P HA 0.287 nan 4.420 nan 0.000 0.267 290 P C -0.470 176.882 177.300 0.087 0.000 1.209 290 P CA -0.063 63.103 63.100 0.111 0.000 0.763 290 P CB 0.457 32.263 31.700 0.176 0.000 0.816 291 V N 1.796 121.750 119.914 0.066 0.000 3.126 291 V HA 0.622 4.743 4.120 0.001 0.000 0.314 291 V C -0.556 175.569 176.094 0.052 0.000 1.138 291 V CA -1.094 61.240 62.300 0.057 0.000 1.034 291 V CB 2.223 34.083 31.823 0.061 0.000 1.075 291 V HN 0.183 nan 8.190 nan 0.000 0.442 292 V N 3.134 123.075 119.914 0.046 0.000 2.370 292 V HA 0.470 4.591 4.120 0.001 0.000 0.283 292 V C -0.170 175.947 176.094 0.040 0.000 1.023 292 V CA -0.362 61.960 62.300 0.036 0.000 0.857 292 V CB 1.163 33.001 31.823 0.026 0.000 0.985 292 V HN 0.738 nan 8.190 nan 0.000 0.443 293 L N 5.249 126.492 121.223 0.033 0.000 2.280 293 L HA 0.842 5.183 4.340 0.001 0.000 0.287 293 L C 0.670 177.528 176.870 -0.019 0.000 1.023 293 L CA 0.037 54.891 54.840 0.023 0.000 0.819 293 L CB 1.342 43.427 42.059 0.042 0.000 1.212 293 L HN 0.795 nan 8.230 nan 0.000 0.420 294 G N 0.834 109.609 108.800 -0.042 0.000 2.975 294 G HA2 0.508 4.469 3.960 0.001 0.000 0.291 294 G HA3 0.508 4.469 3.960 0.001 0.000 0.291 294 G C 0.506 175.279 174.900 -0.211 0.000 1.334 294 G CA 0.149 45.187 45.100 -0.103 0.000 0.843 294 G HN 0.530 nan 8.290 nan 0.000 0.548 295 A N -0.354 122.305 122.820 -0.269 0.000 2.032 295 A HA -0.059 4.261 4.320 0.001 0.000 0.221 295 A C 1.596 179.044 177.584 -0.226 0.000 1.165 295 A CA 1.607 53.406 52.037 -0.397 0.000 0.645 295 A CB -0.358 18.490 19.000 -0.253 0.000 0.807 295 A HN 0.453 nan 8.150 nan 0.000 0.453 296 N N -0.310 118.352 118.700 -0.063 0.000 2.322 296 N HA 0.276 5.016 4.740 0.001 0.000 0.216 296 N C 1.063 176.659 175.510 0.143 0.000 1.144 296 N CA 0.882 53.963 53.050 0.051 0.000 0.830 296 N CB 0.371 38.875 38.487 0.028 0.000 1.034 296 N HN 0.615 nan 8.380 nan 0.000 0.484 297 G N 0.523 109.437 108.800 0.190 0.000 2.509 297 G HA2 -0.310 3.651 3.960 0.001 0.000 0.256 297 G HA3 -0.310 3.651 3.960 0.001 0.000 0.256 297 G C -0.300 174.679 174.900 0.132 0.000 1.152 297 G CA -0.243 44.945 45.100 0.146 0.000 0.951 297 G HN 0.080 nan 8.290 nan 0.000 0.559 298 V N 2.906 122.956 119.914 0.225 0.000 2.377 298 V HA 0.267 4.387 4.120 0.001 0.000 0.254 298 V C 1.033 177.176 176.094 0.080 0.000 1.060 298 V CA 0.854 63.238 62.300 0.139 0.000 1.068 298 V CB -0.047 31.847 31.823 0.119 0.000 1.113 298 V HN 0.561 nan 8.190 nan 0.000 0.484 302 V N 3.193 123.108 119.914 0.002 0.000 2.370 302 V HA 0.483 4.603 4.120 0.001 0.000 0.279 302 V C -0.226 175.864 176.094 -0.006 0.000 1.029 302 V CA -0.388 61.913 62.300 0.003 0.000 0.870 302 V CB 1.028 32.841 31.823 -0.017 0.000 0.984 302 V HN 0.578 nan 8.190 nan 0.000 0.451 303 I N 4.253 124.833 120.570 0.017 0.000 2.331 303 I HA 0.370 4.541 4.170 0.001 0.000 0.292 303 I C 0.336 176.446 176.117 -0.013 0.000 0.998 303 I CA -0.131 61.171 61.300 0.003 0.000 1.267 303 I CB 1.324 39.344 38.000 0.034 0.000 1.386 303 I HN 0.656 nan 8.210 nan 0.000 0.476 304 E N 7.511 127.642 120.200 -0.115 0.000 2.109 304 E HA 0.380 4.731 4.350 0.001 0.000 0.278 304 E C -0.947 175.547 176.600 -0.177 0.000 0.954 304 E CA -0.685 55.534 56.400 -0.302 0.000 0.779 304 E CB 0.967 30.367 29.700 -0.499 0.000 1.093 304 E HN 0.524 nan 8.360 nan 0.000 0.401 305 L N 3.955 125.160 121.223 -0.030 0.000 2.456 305 L HA 0.060 4.400 4.340 0.001 0.000 0.272 305 L C 0.592 177.479 176.870 0.030 0.000 1.189 305 L CA 0.182 55.005 54.840 -0.028 0.000 0.846 305 L CB 0.543 42.481 42.059 -0.202 0.000 1.111 305 L HN 0.574 nan 8.230 nan 0.000 0.475 306 Q N 3.723 123.583 119.800 0.100 0.000 3.006 306 Q HA 0.315 4.656 4.340 0.001 0.000 0.260 306 Q C -0.636 175.465 176.000 0.168 0.000 1.356 306 Q CA -0.197 55.659 55.803 0.089 0.000 1.070 306 Q CB 0.228 29.005 28.738 0.066 0.000 1.507 306 Q HN 0.477 nan 8.270 nan 0.000 0.568 307 L N 1.827 123.151 121.223 0.169 0.000 2.467 307 L HA 0.050 4.391 4.340 0.001 0.000 0.270 307 L C 0.770 177.718 176.870 0.130 0.000 1.205 307 L CA -0.330 54.625 54.840 0.191 0.000 0.828 307 L CB 0.035 42.199 42.059 0.175 0.000 1.101 307 L HN 0.542 nan 8.230 nan 0.000 0.479 308 N N -0.419 118.357 118.700 0.127 0.000 2.405 308 N HA 0.078 4.818 4.740 0.001 0.000 0.269 308 N C 0.731 176.292 175.510 0.084 0.000 1.249 308 N CA -0.195 52.907 53.050 0.086 0.000 0.974 308 N CB 0.440 38.970 38.487 0.072 0.000 1.204 308 N HN 0.561 nan 8.380 nan 0.000 0.565 309 S N -1.122 114.617 115.700 0.065 0.000 2.399 309 S HA -0.170 4.300 4.470 0.001 0.000 0.231 309 S C 1.136 175.781 174.600 0.076 0.000 1.022 309 S CA 1.010 59.248 58.200 0.064 0.000 0.983 309 S CB -0.548 62.681 63.200 0.048 0.000 0.803 309 S HN 0.622 nan 8.310 nan 0.000 0.480 310 E N 1.644 121.890 120.200 0.076 0.000 2.107 310 E HA -0.006 4.344 4.350 0.001 0.000 0.191 310 E C 2.123 178.783 176.600 0.100 0.000 0.982 310 E CA 1.317 57.764 56.400 0.080 0.000 0.809 310 E CB -0.260 29.483 29.700 0.072 0.000 0.756 310 E HN 0.742 nan 8.360 nan 0.000 0.459 311 E N 0.501 120.771 120.200 0.117 0.000 2.072 311 E HA -0.151 4.199 4.350 0.001 0.000 0.190 311 E C 1.919 178.610 176.600 0.151 0.000 0.982 311 E CA 0.925 57.409 56.400 0.140 0.000 0.803 311 E CB -0.034 29.766 29.700 0.167 0.000 0.755 311 E HN 0.065 nan 8.360 nan 0.000 0.453 312 K N 1.046 121.529 120.400 0.139 0.000 2.097 312 K HA -0.126 4.195 4.320 0.001 0.000 0.206 312 K C 2.094 178.805 176.600 0.185 0.000 1.049 312 K CA 1.130 57.511 56.287 0.156 0.000 0.933 312 K CB -0.091 32.479 32.500 0.116 0.000 0.717 312 K HN 0.094 nan 8.250 nan 0.000 0.442 313 A N 1.557 124.459 122.820 0.137 0.000 1.908 313 A HA -0.173 4.148 4.320 0.001 0.000 0.218 313 A C 1.866 179.524 177.584 0.123 0.000 1.181 313 A CA 1.568 53.678 52.037 0.122 0.000 0.627 313 A CB -0.350 18.703 19.000 0.088 0.000 0.818 313 A HN 0.200 nan 8.150 nan 0.000 0.445 314 K N -1.343 119.128 120.400 0.118 0.000 2.103 314 K HA -0.034 4.287 4.320 0.001 0.000 0.204 314 K C 1.714 178.358 176.600 0.073 0.000 1.052 314 K CA 0.998 57.334 56.287 0.083 0.000 0.945 314 K CB -0.602 31.943 32.500 0.074 0.000 0.722 314 K HN 0.572 nan 8.250 nan 0.000 0.443 315 F N 2.913 122.845 119.950 -0.030 0.000 2.102 315 F HA -0.231 4.297 4.527 0.001 0.000 0.298 315 F C 1.678 177.436 175.800 -0.070 0.000 1.105 315 F CA 1.577 59.521 58.000 -0.094 0.000 1.239 315 F CB 0.064 38.977 39.000 -0.145 0.000 0.991 315 F HN 0.032 nan 8.300 nan 0.000 0.474 316 D N 0.302 120.873 120.400 0.285 0.000 2.123 316 D HA -0.191 4.450 4.640 0.001 0.000 0.196 316 D C 2.111 178.455 176.300 0.073 0.000 0.992 316 D CA 1.555 55.707 54.000 0.252 0.000 0.833 316 D CB -0.482 40.483 40.800 0.276 0.000 0.954 316 D HN 0.480 nan 8.370 nan 0.000 0.455 317 E N 0.532 120.755 120.200 0.038 0.000 2.110 317 E HA -0.138 4.213 4.350 0.001 0.000 0.193 317 E C 2.105 178.664 176.600 -0.069 0.000 0.988 317 E CA 0.957 57.355 56.400 -0.005 0.000 0.804 317 E CB -0.037 29.663 29.700 -0.000 0.000 0.745 317 E HN 0.204 nan 8.360 nan 0.000 0.458 318 A N 1.459 124.191 122.820 -0.146 0.000 1.877 318 A HA -0.186 4.134 4.320 0.001 0.000 0.216 318 A C 2.129 179.573 177.584 -0.232 0.000 1.186 318 A CA 1.121 53.022 52.037 -0.228 0.000 0.620 318 A CB -0.421 18.345 19.000 -0.389 0.000 0.822 318 A HN 0.115 nan 8.150 nan 0.000 0.443 319 I N 0.083 120.477 120.570 -0.293 0.000 2.226 319 I HA -0.233 3.938 4.170 0.001 0.000 0.245 319 I C 2.928 178.983 176.117 -0.103 0.000 1.100 319 I CA 1.393 62.537 61.300 -0.259 0.000 1.374 319 I CB -1.652 36.055 38.000 -0.489 0.000 1.057 319 I HN 0.368 nan 8.210 nan 0.000 0.413 320 A N 0.405 123.196 122.820 -0.048 0.000 1.933 320 A HA -0.247 4.074 4.320 0.001 0.000 0.218 320 A C 2.296 179.868 177.584 -0.020 0.000 1.175 320 A CA 1.996 54.032 52.037 -0.000 0.000 0.628 320 A CB -0.539 18.475 19.000 0.024 0.000 0.814 320 A HN 0.411 nan 8.150 nan 0.000 0.444 321 E N -0.304 119.870 120.200 -0.043 0.000 2.072 321 E HA -0.102 4.248 4.350 0.001 0.000 0.191 321 E C 1.998 178.570 176.600 -0.046 0.000 0.985 321 E CA 1.958 58.331 56.400 -0.044 0.000 0.801 321 E CB -0.709 28.958 29.700 -0.055 0.000 0.750 321 E HN 0.464 nan 8.360 nan 0.000 0.452 322 T N 0.754 115.273 114.554 -0.059 0.000 2.684 322 T HA -0.164 4.187 4.350 0.001 0.000 0.267 322 T C 1.706 176.388 174.700 -0.030 0.000 1.036 322 T CA 1.767 63.839 62.100 -0.047 0.000 1.148 322 T CB -0.205 68.631 68.868 -0.053 0.000 0.863 322 T HN 0.184 nan 8.240 nan 0.000 0.436 323 K N 0.472 120.863 120.400 -0.016 0.000 2.063 323 K HA -0.087 4.234 4.320 0.001 0.000 0.208 323 K C 2.566 179.156 176.600 -0.017 0.000 1.048 323 K CA 1.048 57.336 56.287 0.002 0.000 0.928 323 K CB -0.168 32.349 32.500 0.029 0.000 0.713 323 K HN 0.182 nan 8.250 nan 0.000 0.442 324 R N 0.854 121.342 120.500 -0.020 0.000 2.083 324 R HA -0.130 4.210 4.340 0.001 0.000 0.237 324 R C 2.239 178.509 176.300 -0.051 0.000 1.137 324 R CA 1.763 57.846 56.100 -0.028 0.000 0.951 324 R CB -0.110 30.176 30.300 -0.022 0.000 0.851 324 R HN 0.185 nan 8.270 nan 0.000 0.434 325 M N 0.156 119.723 119.600 -0.055 0.000 2.254 325 M HA -0.128 4.353 4.480 0.001 0.000 0.265 325 M C 2.387 178.620 176.300 -0.111 0.000 1.066 325 M CA 1.369 56.627 55.300 -0.069 0.000 1.123 325 M CB -0.183 32.386 32.600 -0.053 0.000 1.388 325 M HN 0.122 nan 8.290 nan 0.000 0.425 326 K N 0.894 121.223 120.400 -0.118 0.000 2.057 326 K HA -0.138 4.182 4.320 0.001 0.000 0.207 326 K C 1.936 178.276 176.600 -0.432 0.000 1.049 326 K CA 1.492 57.660 56.287 -0.198 0.000 0.931 326 K CB -0.060 32.389 32.500 -0.084 0.000 0.714 326 K HN 0.257 nan 8.250 nan 0.000 0.440 327 A N 1.402 124.069 122.820 -0.255 0.000 1.902 327 A HA -0.126 4.195 4.320 0.001 0.000 0.217 327 A C 2.080 179.529 177.584 -0.226 0.000 1.181 327 A CA 1.289 53.192 52.037 -0.223 0.000 0.623 327 A CB -0.559 18.405 19.000 -0.060 0.000 0.818 327 A HN 0.341 nan 8.150 nan 0.000 0.443 328 L N -0.946 120.178 121.223 -0.165 0.000 2.291 328 L HA -0.111 4.230 4.340 0.001 0.000 0.214 328 L C 2.929 179.724 176.870 -0.125 0.000 1.120 328 L CA 0.632 55.406 54.840 -0.112 0.000 0.799 328 L CB -0.433 41.581 42.059 -0.074 0.000 0.925 328 L HN 0.444 nan 8.230 nan 0.000 0.446 329 A N -1.029 121.662 122.820 -0.215 0.000 1.969 329 A HA -0.099 4.221 4.320 0.001 0.000 0.218 329 A C 1.100 178.671 177.584 -0.022 0.000 1.169 329 A CA 0.827 52.783 52.037 -0.134 0.000 0.635 329 A CB -0.497 18.418 19.000 -0.142 0.000 0.810 329 A HN 0.315 nan 8.150 nan 0.000 0.445 330 H N 0.000 119.079 119.070 0.015 0.000 2.539 330 H HA 0.000 4.557 4.556 0.002 0.000 0.296 330 H CA 0.000 56.058 56.048 0.017 0.000 1.023 330 H CB 0.000 29.774 29.762 0.021 0.000 1.292 330 H HN 0.000 nan 8.280 nan 0.000 0.496