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 3dxy_1_A DATA FIRST_RESID 36 DATA SEQUENCE HALENYWPVM GVEFSEDMLD FPALFGREAP VTLEIGFGMG ASLVAMAKDR DATA SEQUENCE PEQDFLGIEV HSPGVGACLA SAHEEGLSNL RVMCHDAVEV LHKMIPDNSL DATA SEQUENCE RMVQLFFPDP WHKARHNKRR IVQVPFAELV KSKLQLGGVF HMATDWEPYA DATA SEQUENCE EHMLEVMSSI DGYKNLSESN DYVPRPASRP VTKFEQRGHR LGHGVWDLMF DATA SEQUENCE ERVKLEH 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 36 H HA 0.000 nan 4.556 nan 0.000 0.296 36 H C 0.000 175.238 175.328 -0.151 0.000 0.993 36 H CA 0.000 55.999 56.048 -0.081 0.000 1.023 36 H CB 0.000 29.705 29.762 -0.095 0.000 1.292 37 A N 0.618 123.433 122.820 -0.007 0.000 1.908 37 A HA -0.131 4.183 4.320 -0.010 0.000 0.218 37 A C 2.145 179.736 177.584 0.011 0.000 1.181 37 A CA 1.419 53.464 52.037 0.013 0.000 0.627 37 A CB -0.311 18.827 19.000 0.229 0.000 0.818 37 A HN 0.487 nan 8.150 nan 0.000 0.445 38 L N -0.837 120.427 121.223 0.069 0.000 1.970 38 L HA -0.230 4.104 4.340 -0.010 0.000 0.212 38 L C 2.773 179.693 176.870 0.083 0.000 1.071 38 L CA 1.962 56.868 54.840 0.110 0.000 0.751 38 L CB -0.617 41.458 42.059 0.027 0.000 0.889 38 L HN 0.511 nan 8.230 nan 0.000 0.432 39 E N -0.174 120.032 120.200 0.009 0.000 2.097 39 E HA -0.240 4.104 4.350 -0.010 0.000 0.196 39 E C 1.894 178.447 176.600 -0.078 0.000 1.000 39 E CA 1.388 57.778 56.400 -0.016 0.000 0.804 39 E CB -0.057 29.618 29.700 -0.041 0.000 0.740 39 E HN 0.509 nan 8.360 nan 0.000 0.454 40 N N -0.386 118.151 118.700 -0.273 0.000 2.171 40 N HA -0.115 4.618 4.740 -0.010 0.000 0.184 40 N C 1.360 176.625 175.510 -0.408 0.000 1.021 40 N CA 1.201 53.938 53.050 -0.522 0.000 0.854 40 N CB -0.107 37.734 38.487 -1.076 0.000 0.994 40 N HN 0.278 nan 8.380 nan 0.000 0.426 41 Y N -1.474 118.862 120.300 0.060 0.000 2.444 41 Y HA 0.185 4.730 4.550 -0.009 0.000 0.252 41 Y C 2.007 177.983 175.900 0.125 0.000 1.091 41 Y CA -1.230 56.903 58.100 0.055 0.000 1.276 41 Y CB -0.682 37.796 38.460 0.030 0.000 1.170 41 Y HN 0.127 nan 8.280 nan 0.000 0.517 42 W N 3.673 125.039 121.300 0.110 0.000 2.338 42 W HA -0.138 4.518 4.660 -0.008 0.000 0.304 42 W C -1.251 175.314 176.519 0.077 0.000 1.212 42 W CA 1.679 59.081 57.345 0.095 0.000 1.264 42 W CB -1.165 28.335 29.460 0.067 0.000 1.142 42 W HN 0.102 nan 8.180 nan 0.000 0.512 43 P HA -0.177 nan 4.420 nan 0.000 0.219 43 P C 1.803 179.062 177.300 -0.068 0.000 1.146 43 P CA 1.573 64.674 63.100 0.003 0.000 0.808 43 P CB -0.315 31.426 31.700 0.068 0.000 0.779 44 V N -1.925 117.978 119.914 -0.019 0.000 2.492 44 V HA 0.040 4.154 4.120 -0.010 0.000 0.241 44 V C 1.731 177.777 176.094 -0.081 0.000 1.041 44 V CA 1.448 63.740 62.300 -0.013 0.000 1.057 44 V CB -0.406 31.464 31.823 0.078 0.000 0.711 44 V HN -0.038 nan 8.190 nan 0.000 0.468 45 M N 0.118 119.659 119.600 -0.099 0.000 2.367 45 M HA 0.358 4.832 4.480 -0.010 0.000 0.256 45 M C 1.098 177.210 176.300 -0.313 0.000 1.091 45 M CA 0.464 55.688 55.300 -0.127 0.000 1.049 45 M CB 0.509 33.102 32.600 -0.013 0.000 1.406 45 M HN 0.447 nan 8.290 nan 0.000 0.498 46 G N 0.828 109.221 108.800 -0.678 0.000 2.467 46 G HA2 0.445 4.398 3.960 -0.010 0.000 0.257 46 G HA3 0.445 4.398 3.960 -0.010 0.000 0.257 46 G C -0.837 173.481 174.900 -0.970 0.000 1.227 46 G CA -0.261 43.952 45.100 -1.479 0.000 0.835 46 G HN 0.040 nan 8.290 nan 0.000 0.556 47 V N 2.529 122.053 119.914 -0.651 0.000 2.483 47 V HA 0.270 4.384 4.120 -0.010 0.000 0.297 47 V C -0.412 175.702 176.094 0.033 0.000 1.027 47 V CA -0.977 61.184 62.300 -0.232 0.000 0.855 47 V CB 1.593 33.351 31.823 -0.108 0.000 0.995 47 V HN 0.729 nan 8.190 nan 0.000 0.424 48 E N 2.618 122.878 120.200 0.099 0.000 2.373 48 E HA 0.216 4.559 4.350 -0.010 0.000 0.263 48 E C -0.320 176.382 176.600 0.170 0.000 1.073 48 E CA -0.386 56.169 56.400 0.259 0.000 0.894 48 E CB 1.125 30.950 29.700 0.208 0.000 1.008 48 E HN 0.499 nan 8.360 nan 0.000 0.420 49 F N 1.500 121.474 119.950 0.040 0.000 2.563 49 F HA 0.082 4.603 4.527 -0.010 0.000 0.363 49 F C 0.441 176.190 175.800 -0.086 0.000 1.123 49 F CA 0.453 58.366 58.000 -0.145 0.000 1.307 49 F CB 0.676 39.400 39.000 -0.460 0.000 1.115 49 F HN 0.173 nan 8.300 nan 0.000 0.592 50 S N 3.226 118.302 115.700 -1.040 0.000 2.564 50 S HA 0.252 4.716 4.470 -0.010 0.000 0.274 50 S C 0.295 174.329 174.600 -0.942 0.000 1.124 50 S CA -0.252 57.518 58.200 -0.716 0.000 0.869 50 S CB 1.313 64.293 63.200 -0.367 0.000 1.105 50 S HN 0.793 nan 8.310 nan 0.000 0.472 51 E N 1.324 121.228 120.200 -0.493 0.000 2.478 51 E HA 0.042 4.386 4.350 -0.010 0.000 0.198 51 E C -0.472 175.994 176.600 -0.223 0.000 1.046 51 E CA 0.498 56.718 56.400 -0.300 0.000 0.870 51 E CB -0.031 29.596 29.700 -0.122 0.000 0.818 51 E HN 0.447 nan 8.360 nan 0.000 0.527 52 D N 0.588 120.844 120.400 -0.241 0.000 2.299 52 D HA 0.234 4.868 4.640 -0.010 0.000 0.243 52 D C 0.140 176.328 176.300 -0.186 0.000 0.982 52 D CA -0.641 53.256 54.000 -0.172 0.000 0.924 52 D CB 1.205 41.920 40.800 -0.141 0.000 1.238 52 D HN -0.041 nan 8.370 nan 0.000 0.484 53 M N 0.986 120.494 119.600 -0.153 0.000 2.245 53 M HA 0.143 4.617 4.480 -0.010 0.000 0.344 53 M C 0.246 176.412 176.300 -0.223 0.000 1.170 53 M CA -0.129 55.065 55.300 -0.176 0.000 1.135 53 M CB 0.158 32.667 32.600 -0.152 0.000 1.574 53 M HN 0.225 nan 8.290 nan 0.000 0.452 54 L N 2.278 123.321 121.223 -0.300 0.000 2.439 54 L HA 0.043 4.377 4.340 -0.010 0.000 0.269 54 L C 0.582 177.180 176.870 -0.454 0.000 1.179 54 L CA 0.005 54.619 54.840 -0.377 0.000 0.828 54 L CB 0.252 42.024 42.059 -0.479 0.000 1.106 54 L HN 0.559 nan 8.230 nan 0.000 0.467 55 D N 1.757 121.970 120.400 -0.311 0.000 2.454 55 D HA 0.139 4.773 4.640 -0.010 0.000 0.225 55 D C 0.597 176.832 176.300 -0.108 0.000 1.081 55 D CA -0.364 53.510 54.000 -0.210 0.000 0.864 55 D CB 0.770 41.502 40.800 -0.113 0.000 1.040 55 D HN 0.191 nan 8.370 nan 0.000 0.517 56 F N 3.472 123.441 119.950 0.031 0.000 2.102 56 F HA 0.017 4.538 4.527 -0.010 0.000 0.298 56 F C -0.599 175.291 175.800 0.150 0.000 1.105 56 F CA 0.273 58.348 58.000 0.124 0.000 1.239 56 F CB -1.712 37.402 39.000 0.191 0.000 0.991 56 F HN 0.412 nan 8.300 nan 0.000 0.474 57 P HA -0.197 nan 4.420 nan 0.000 0.216 57 P C 1.568 178.934 177.300 0.110 0.000 1.153 57 P CA 2.392 65.591 63.100 0.166 0.000 0.858 57 P CB -0.194 31.564 31.700 0.098 0.000 0.789 58 A N -0.974 121.880 122.820 0.056 0.000 1.898 58 A HA -0.157 4.157 4.320 -0.010 0.000 0.216 58 A C 2.133 179.704 177.584 -0.023 0.000 1.181 58 A CA 1.365 53.406 52.037 0.006 0.000 0.620 58 A CB -1.598 17.385 19.000 -0.027 0.000 0.819 58 A HN 0.158 nan 8.150 nan 0.000 0.442 59 L N -2.001 119.189 121.223 -0.055 0.000 2.056 59 L HA 0.036 4.370 4.340 -0.010 0.000 0.207 59 L C 1.721 178.425 176.870 -0.276 0.000 1.078 59 L CA 1.971 56.674 54.840 -0.229 0.000 0.749 59 L CB -0.479 41.358 42.059 -0.370 0.000 0.901 59 L HN 0.318 nan 8.230 nan 0.000 0.433 60 F N -0.245 119.739 119.950 0.057 0.000 2.721 60 F HA 0.395 4.920 4.527 -0.003 0.000 0.301 60 F C 1.855 177.663 175.800 0.014 0.000 1.096 60 F CA 0.316 58.331 58.000 0.025 0.000 1.308 60 F CB -0.249 38.754 39.000 0.004 0.000 1.086 60 F HN 0.177 nan 8.300 nan 0.000 0.587 61 G N 1.499 110.394 108.800 0.158 0.000 2.155 61 G HA2 -0.304 3.650 3.960 -0.010 0.000 0.257 61 G HA3 -0.304 3.650 3.960 -0.010 0.000 0.257 61 G C 0.297 175.249 174.900 0.088 0.000 0.983 61 G CA 0.434 45.590 45.100 0.095 0.000 0.676 61 G HN 0.579 nan 8.290 nan 0.000 0.528 62 R N -1.717 118.850 120.500 0.111 0.000 2.741 62 R HA 0.603 4.937 4.340 -0.010 0.000 0.276 62 R C -1.444 174.897 176.300 0.069 0.000 1.028 62 R CA -1.076 55.065 56.100 0.068 0.000 0.865 62 R CB 0.761 31.085 30.300 0.041 0.000 1.268 62 R HN 0.121 nan 8.270 nan 0.000 0.475 63 E N 0.357 120.577 120.200 0.033 0.000 2.081 63 E HA 0.594 4.937 4.350 -0.010 0.000 0.281 63 E C -1.061 175.521 176.600 -0.030 0.000 0.986 63 E CA -0.560 55.851 56.400 0.018 0.000 0.796 63 E CB 1.801 31.512 29.700 0.018 0.000 1.085 63 E HN 0.597 nan 8.360 nan 0.000 0.398 64 A N 4.306 127.078 122.820 -0.079 0.000 2.606 64 A HA 0.629 4.943 4.320 -0.010 0.000 0.293 64 A C -2.726 174.722 177.584 -0.227 0.000 1.082 64 A CA -1.543 50.404 52.037 -0.151 0.000 0.685 64 A CB 1.011 19.894 19.000 -0.194 0.000 1.284 64 A HN 0.349 nan 8.150 nan 0.000 0.408 65 P HA 0.359 nan 4.420 nan 0.000 0.267 65 P C -0.855 176.157 177.300 -0.480 0.000 1.200 65 P CA -0.006 62.927 63.100 -0.279 0.000 0.772 65 P CB 0.609 32.177 31.700 -0.221 0.000 0.855 66 V N 2.953 122.577 119.914 -0.483 0.000 2.448 66 V HA 0.395 4.509 4.120 -0.010 0.000 0.295 66 V C 0.148 175.956 176.094 -0.476 0.000 1.025 66 V CA -0.295 61.606 62.300 -0.666 0.000 0.859 66 V CB 1.959 33.258 31.823 -0.874 0.000 0.988 66 V HN 0.493 nan 8.190 nan 0.000 0.431 67 T N 5.746 119.991 114.554 -0.515 0.000 2.823 67 T HA 0.630 4.974 4.350 -0.010 0.000 0.279 67 T C -0.812 173.859 174.700 -0.048 0.000 0.998 67 T CA -0.301 61.680 62.100 -0.198 0.000 0.994 67 T CB 1.474 70.316 68.868 -0.043 0.000 0.960 67 T HN 0.450 nan 8.240 nan 0.000 0.448 68 L N 3.097 124.333 121.223 0.020 0.000 2.313 68 L HA 0.591 4.924 4.340 -0.010 0.000 0.283 68 L C -0.231 176.699 176.870 0.101 0.000 1.013 68 L CA -0.422 54.468 54.840 0.083 0.000 0.816 68 L CB 1.338 43.440 42.059 0.071 0.000 1.236 68 L HN 0.653 nan 8.230 nan 0.000 0.419 69 E N 5.242 125.531 120.200 0.149 0.000 2.133 69 E HA 0.410 4.754 4.350 -0.010 0.000 0.274 69 E C -1.168 175.553 176.600 0.202 0.000 0.930 69 E CA -0.568 55.898 56.400 0.111 0.000 0.770 69 E CB 1.032 30.800 29.700 0.114 0.000 1.104 69 E HN 0.699 nan 8.360 nan 0.000 0.403 70 I N 3.718 124.371 120.570 0.139 0.000 2.331 70 I HA 0.296 4.459 4.170 -0.010 0.000 0.292 70 I C 0.848 177.039 176.117 0.123 0.000 0.998 70 I CA -0.004 61.397 61.300 0.169 0.000 1.267 70 I CB 1.461 39.591 38.000 0.216 0.000 1.386 70 I HN 0.905 nan 8.210 nan 0.000 0.476 71 G N 5.686 114.520 108.800 0.056 0.000 2.324 71 G HA2 -0.304 3.650 3.960 -0.010 0.000 0.292 71 G HA3 -0.304 3.650 3.960 -0.010 0.000 0.292 71 G C 0.341 175.256 174.900 0.025 0.000 1.079 71 G CA 0.327 45.411 45.100 -0.027 0.000 1.026 71 G HN 0.817 nan 8.290 nan 0.000 0.506 72 F N -0.444 119.586 119.950 0.134 0.000 2.699 72 F HA 0.379 4.900 4.527 -0.009 0.000 0.298 72 F C 1.852 177.751 175.800 0.164 0.000 1.154 72 F CA 0.065 58.152 58.000 0.144 0.000 1.457 72 F CB -0.684 38.395 39.000 0.132 0.000 1.106 72 F HN 1.301 nan 8.300 nan 0.000 0.585 73 G N 1.708 110.544 108.800 0.060 0.000 2.565 73 G HA2 -0.362 3.591 3.960 -0.010 0.000 0.295 73 G HA3 -0.362 3.591 3.960 -0.010 0.000 0.295 73 G C 0.777 175.870 174.900 0.322 0.000 1.165 73 G CA 0.521 45.715 45.100 0.155 0.000 0.977 73 G HN 0.247 nan 8.290 nan 0.000 0.546 74 M N 2.171 121.963 119.600 0.319 0.000 2.618 74 M HA 0.248 4.722 4.480 -0.010 0.000 0.240 74 M C 2.168 178.662 176.300 0.324 0.000 1.123 74 M CA 1.581 57.062 55.300 0.302 0.000 1.060 74 M CB -0.893 31.820 32.600 0.189 0.000 1.535 74 M HN 2.233 nan 8.290 nan 0.000 0.507 75 G N 0.214 109.266 108.800 0.421 0.000 2.148 75 G HA2 -0.284 3.670 3.960 -0.010 0.000 0.254 75 G HA3 -0.284 3.670 3.960 -0.010 0.000 0.254 75 G C 1.178 176.132 174.900 0.089 0.000 0.981 75 G CA 0.795 46.012 45.100 0.194 0.000 0.670 75 G HN 0.549 nan 8.290 nan 0.000 0.528 76 A N 0.133 123.031 122.820 0.129 0.000 1.877 76 A HA 0.146 4.460 4.320 -0.010 0.000 0.216 76 A C 2.629 180.253 177.584 0.067 0.000 1.186 76 A CA 2.780 54.864 52.037 0.078 0.000 0.620 76 A CB -0.814 18.233 19.000 0.079 0.000 0.822 76 A HN 1.420 nan 8.150 nan 0.000 0.443 77 S N -0.949 114.831 115.700 0.133 0.000 2.368 77 S HA -0.135 4.329 4.470 -0.010 0.000 0.225 77 S C 1.930 176.567 174.600 0.061 0.000 1.030 77 S CA 1.539 59.828 58.200 0.149 0.000 0.999 77 S CB -0.426 62.969 63.200 0.326 0.000 0.844 77 S HN 0.454 nan 8.310 nan 0.000 0.459 78 L N 1.539 122.780 121.223 0.030 0.000 2.056 78 L HA 0.058 4.391 4.340 -0.010 0.000 0.207 78 L C 2.316 179.063 176.870 -0.206 0.000 1.078 78 L CA 1.574 56.355 54.840 -0.099 0.000 0.749 78 L CB -0.770 41.205 42.059 -0.140 0.000 0.901 78 L HN 0.209 nan 8.230 nan 0.000 0.433 79 V N -0.014 119.815 119.914 -0.142 0.000 2.343 79 V HA -0.286 3.828 4.120 -0.010 0.000 0.247 79 V C 2.779 178.783 176.094 -0.150 0.000 1.051 79 V CA 1.610 63.825 62.300 -0.142 0.000 1.036 79 V CB -1.292 30.480 31.823 -0.084 0.000 0.654 79 V HN 0.594 nan 8.190 nan 0.000 0.451 80 A N -0.649 122.109 122.820 -0.104 0.000 1.902 80 A HA -0.290 4.023 4.320 -0.010 0.000 0.217 80 A C 2.170 179.666 177.584 -0.148 0.000 1.181 80 A CA 2.469 54.452 52.037 -0.090 0.000 0.623 80 A CB -0.548 18.429 19.000 -0.038 0.000 0.818 80 A HN 0.476 nan 8.150 nan 0.000 0.443 81 M N 0.151 119.622 119.600 -0.215 0.000 2.065 81 M HA -0.101 4.373 4.480 -0.010 0.000 0.259 81 M C 2.217 178.138 176.300 -0.631 0.000 1.069 81 M CA 2.064 57.150 55.300 -0.357 0.000 1.110 81 M CB -0.534 31.811 32.600 -0.424 0.000 1.328 81 M HN 0.377 nan 8.290 nan 0.000 0.405 82 A N -0.577 121.743 122.820 -0.832 0.000 1.933 82 A HA -0.209 4.105 4.320 -0.010 0.000 0.218 82 A C 2.229 179.670 177.584 -0.239 0.000 1.175 82 A CA 2.037 53.640 52.037 -0.723 0.000 0.628 82 A CB -0.839 17.894 19.000 -0.445 0.000 0.814 82 A HN 0.613 nan 8.150 nan 0.000 0.444 83 K N -0.478 119.809 120.400 -0.189 0.000 2.057 83 K HA -0.222 4.092 4.320 -0.010 0.000 0.207 83 K C 1.551 178.111 176.600 -0.067 0.000 1.049 83 K CA 1.843 58.072 56.287 -0.098 0.000 0.931 83 K CB -0.211 32.238 32.500 -0.085 0.000 0.714 83 K HN 0.418 nan 8.250 nan 0.000 0.440 84 D N -0.199 120.153 120.400 -0.080 0.000 2.317 84 D HA -0.033 4.601 4.640 -0.010 0.000 0.211 84 D C -0.028 176.272 176.300 0.001 0.000 0.966 84 D CA 0.651 54.629 54.000 -0.036 0.000 0.876 84 D CB 0.368 41.148 40.800 -0.034 0.000 0.927 84 D HN 0.080 nan 8.370 nan 0.000 0.519 85 R N -0.074 120.439 120.500 0.021 0.000 2.748 85 R HA 0.223 4.557 4.340 -0.010 0.000 0.283 85 R C -1.951 174.440 176.300 0.150 0.000 1.507 85 R CA -1.057 55.114 56.100 0.118 0.000 1.666 85 R CB 1.314 31.770 30.300 0.260 0.000 1.237 85 R HN 0.112 nan 8.270 nan 0.000 0.633 86 P HA -0.215 nan 4.420 nan 0.000 0.225 86 P C 0.694 178.015 177.300 0.036 0.000 1.148 86 P CA 1.200 64.334 63.100 0.055 0.000 0.779 86 P CB 0.441 32.155 31.700 0.023 0.000 0.780 87 E N 0.002 120.217 120.200 0.024 0.000 2.481 87 E HA -0.049 4.295 4.350 -0.010 0.000 0.195 87 E C 0.466 177.024 176.600 -0.071 0.000 1.047 87 E CA 0.468 56.858 56.400 -0.017 0.000 0.867 87 E CB -0.158 29.534 29.700 -0.013 0.000 0.858 87 E HN 0.373 nan 8.360 nan 0.000 0.513 88 Q N 0.259 120.016 119.800 -0.072 0.000 2.359 88 Q HA 0.381 4.714 4.340 -0.010 0.000 0.275 88 Q C -0.895 174.812 176.000 -0.487 0.000 1.082 88 Q CA -0.884 54.742 55.803 -0.295 0.000 0.849 88 Q CB 1.577 30.117 28.738 -0.331 0.000 1.377 88 Q HN 0.029 nan 8.270 nan 0.000 0.452 89 D N 0.270 120.110 120.400 -0.933 0.000 2.269 89 D HA 0.544 5.178 4.640 -0.010 0.000 0.244 89 D C -1.193 174.248 176.300 -1.433 0.000 0.992 89 D CA -0.133 53.157 54.000 -1.182 0.000 0.894 89 D CB 1.331 40.993 40.800 -1.898 0.000 1.248 89 D HN 0.235 nan 8.370 nan 0.000 0.468 90 F N 0.816 120.501 119.950 -0.442 0.000 2.561 90 F HA 0.384 4.906 4.527 -0.007 0.000 0.313 90 F C -0.525 175.338 175.800 0.106 0.000 1.126 90 F CA -0.982 56.938 58.000 -0.133 0.000 0.918 90 F CB 1.727 40.679 39.000 -0.081 0.000 1.199 90 F HN 0.020 nan 8.300 nan 0.000 0.444 91 L N 2.552 123.924 121.223 0.248 0.000 2.362 91 L HA 0.942 5.276 4.340 -0.010 0.000 0.275 91 L C -0.434 176.582 176.870 0.244 0.000 0.998 91 L CA -0.231 54.775 54.840 0.276 0.000 0.820 91 L CB 1.758 43.978 42.059 0.269 0.000 1.270 91 L HN 0.645 nan 8.230 nan 0.000 0.415 92 G N 5.268 114.219 108.800 0.252 0.000 2.448 92 G HA2 0.703 4.656 3.960 -0.010 0.000 0.324 92 G HA3 0.703 4.656 3.960 -0.010 0.000 0.324 92 G C -1.284 173.988 174.900 0.619 0.000 1.203 92 G CA -0.496 44.850 45.100 0.409 0.000 0.954 92 G HN 0.580 nan 8.290 nan 0.000 0.480 93 I N 0.727 121.648 120.570 0.585 0.000 2.465 93 I HA 0.525 4.689 4.170 -0.010 0.000 0.291 93 I C -0.838 175.283 176.117 0.006 0.000 1.014 93 I CA -0.772 60.742 61.300 0.357 0.000 1.093 93 I CB 2.480 40.638 38.000 0.263 0.000 1.267 93 I HN 0.427 nan 8.210 nan 0.000 0.431 94 E N 4.392 124.502 120.200 -0.151 0.000 2.343 94 E HA 0.236 4.580 4.350 -0.010 0.000 0.288 94 E C -0.174 176.341 176.600 -0.142 0.000 0.907 94 E CA -0.606 55.535 56.400 -0.432 0.000 0.792 94 E CB 1.784 30.672 29.700 -1.353 0.000 1.275 94 E HN 0.379 nan 8.360 nan 0.000 0.402 95 V N 1.710 121.580 119.914 -0.075 0.000 3.306 95 V HA 0.206 4.320 4.120 -0.010 0.000 0.264 95 V C 0.796 176.891 176.094 0.003 0.000 1.149 95 V CA 0.900 63.182 62.300 -0.030 0.000 1.143 95 V CB -0.901 30.899 31.823 -0.040 0.000 0.767 95 V HN 0.682 nan 8.190 nan 0.000 0.476 96 H N 1.787 120.792 119.070 -0.109 0.000 2.911 96 H HA 0.425 4.975 4.556 -0.011 0.000 0.273 96 H C 1.527 176.823 175.328 -0.053 0.000 1.157 96 H CA 0.056 56.056 56.048 -0.079 0.000 1.402 96 H CB 1.158 30.872 29.762 -0.079 0.000 1.463 96 H HN 0.407 nan 8.280 nan 0.000 0.475 97 S N 3.784 119.328 115.700 -0.260 0.000 2.399 97 S HA -0.055 4.408 4.470 -0.010 0.000 0.231 97 S C -0.807 173.657 174.600 -0.227 0.000 1.022 97 S CA 0.536 58.614 58.200 -0.202 0.000 0.983 97 S CB -0.737 62.354 63.200 -0.182 0.000 0.803 97 S HN 0.553 nan 8.310 nan 0.000 0.480 98 P HA 0.045 nan 4.420 nan 0.000 0.218 98 P C 1.819 179.070 177.300 -0.083 0.000 1.148 98 P CA 1.551 64.491 63.100 -0.267 0.000 0.822 98 P CB -0.670 30.817 31.700 -0.354 0.000 0.784 99 G N -0.360 108.404 108.800 -0.059 0.000 2.402 99 G HA2 -0.201 3.753 3.960 -0.010 0.000 0.216 99 G HA3 -0.201 3.753 3.960 -0.010 0.000 0.216 99 G C 1.604 176.691 174.900 0.311 0.000 1.162 99 G CA 0.549 45.761 45.100 0.186 0.000 0.777 99 G HN 0.134 nan 8.290 nan 0.000 0.539 100 V N 1.654 121.722 119.914 0.256 0.000 2.287 100 V HA -0.117 3.997 4.120 -0.010 0.000 0.248 100 V C 3.135 179.430 176.094 0.335 0.000 1.053 100 V CA 2.123 64.685 62.300 0.436 0.000 1.027 100 V CB -1.104 30.916 31.823 0.329 0.000 0.646 100 V HN 0.433 nan 8.190 nan 0.000 0.447 101 G N -0.565 108.354 108.800 0.199 0.000 2.418 101 G HA2 -0.194 3.760 3.960 -0.010 0.000 0.217 101 G HA3 -0.194 3.760 3.960 -0.010 0.000 0.217 101 G C 1.781 176.794 174.900 0.188 0.000 1.158 101 G CA 1.043 46.251 45.100 0.179 0.000 0.771 101 G HN 0.618 nan 8.290 nan 0.000 0.545 102 A N -0.066 122.853 122.820 0.166 0.000 1.908 102 A HA -0.142 4.172 4.320 -0.010 0.000 0.218 102 A C 2.605 180.283 177.584 0.156 0.000 1.181 102 A CA 1.908 54.036 52.037 0.151 0.000 0.627 102 A CB -1.242 17.845 19.000 0.144 0.000 0.818 102 A HN 0.542 nan 8.150 nan 0.000 0.445 103 C N -0.579 118.841 119.300 0.200 0.000 2.432 103 C HA -0.026 4.427 4.460 -0.010 0.000 0.277 103 C C 2.632 177.664 174.990 0.070 0.000 1.249 103 C CA 1.160 60.239 59.018 0.102 0.000 1.725 103 C CB -1.594 26.159 27.740 0.022 0.000 2.028 103 C HN 0.587 nan 8.230 nan 0.000 0.477 104 L N 1.187 122.503 121.223 0.155 0.000 2.046 104 L HA -0.099 4.234 4.340 -0.010 0.000 0.208 104 L C 3.036 179.971 176.870 0.109 0.000 1.077 104 L CA 1.730 56.673 54.840 0.172 0.000 0.747 104 L CB -0.770 41.488 42.059 0.331 0.000 0.896 104 L HN 0.454 nan 8.230 nan 0.000 0.432 105 A N -0.728 122.203 122.820 0.185 0.000 1.908 105 A HA -0.209 4.105 4.320 -0.010 0.000 0.218 105 A C 2.502 180.110 177.584 0.039 0.000 1.181 105 A CA 2.213 54.339 52.037 0.149 0.000 0.627 105 A CB -0.630 18.491 19.000 0.202 0.000 0.818 105 A HN 0.390 nan 8.150 nan 0.000 0.445 106 S N -0.211 115.513 115.700 0.041 0.000 2.355 106 S HA -0.001 4.463 4.470 -0.010 0.000 0.222 106 S C 2.351 176.930 174.600 -0.035 0.000 1.031 106 S CA 1.132 59.336 58.200 0.007 0.000 0.993 106 S CB -0.519 62.690 63.200 0.014 0.000 0.859 106 S HN 0.806 nan 8.310 nan 0.000 0.453 107 A N 1.572 124.366 122.820 -0.043 0.000 1.908 107 A HA -0.223 4.090 4.320 -0.010 0.000 0.218 107 A C 1.994 179.521 177.584 -0.095 0.000 1.181 107 A CA 1.794 53.792 52.037 -0.065 0.000 0.627 107 A CB -1.046 17.924 19.000 -0.050 0.000 0.818 107 A HN 0.685 nan 8.150 nan 0.000 0.445 108 H N -0.648 118.260 119.070 -0.270 0.000 2.326 108 H HA -0.145 4.405 4.556 -0.010 0.000 0.301 108 H C 2.101 177.291 175.328 -0.230 0.000 1.081 108 H CA 2.011 57.829 56.048 -0.383 0.000 1.334 108 H CB 0.007 29.192 29.762 -0.962 0.000 1.385 108 H HN 0.523 nan 8.280 nan 0.000 0.504 109 E N 0.657 120.765 120.200 -0.153 0.000 2.160 109 E HA -0.143 4.201 4.350 -0.010 0.000 0.195 109 E C 1.744 178.262 176.600 -0.138 0.000 0.991 109 E CA 1.274 57.601 56.400 -0.120 0.000 0.810 109 E CB 0.026 29.712 29.700 -0.024 0.000 0.742 109 E HN 0.459 nan 8.360 nan 0.000 0.466 110 E N -0.866 119.260 120.200 -0.123 0.000 2.489 110 E HA 0.106 4.450 4.350 -0.010 0.000 0.193 110 E C 0.902 177.433 176.600 -0.115 0.000 1.057 110 E CA 0.646 56.986 56.400 -0.100 0.000 0.866 110 E CB 0.227 29.880 29.700 -0.077 0.000 0.916 110 E HN 0.360 nan 8.360 nan 0.000 0.500 111 G N 1.975 110.672 108.800 -0.172 0.000 2.221 111 G HA2 -0.294 3.660 3.960 -0.010 0.000 0.265 111 G HA3 -0.294 3.660 3.960 -0.010 0.000 0.265 111 G C 0.200 175.045 174.900 -0.092 0.000 1.041 111 G CA 0.179 45.182 45.100 -0.162 0.000 0.807 111 G HN 0.220 nan 8.290 nan 0.000 0.502 112 L N 0.551 121.728 121.223 -0.078 0.000 2.380 112 L HA 0.403 4.737 4.340 -0.010 0.000 0.273 112 L C 1.667 178.539 176.870 0.003 0.000 1.138 112 L CA 0.352 55.173 54.840 -0.031 0.000 0.832 112 L CB 1.313 43.354 42.059 -0.031 0.000 1.124 112 L HN 0.378 nan 8.230 nan 0.000 0.454 113 S N -0.385 115.335 115.700 0.033 0.000 2.540 113 S HA -0.000 4.463 4.470 -0.010 0.000 0.222 113 S C 0.824 175.501 174.600 0.129 0.000 1.008 113 S CA -0.227 58.012 58.200 0.064 0.000 0.939 113 S CB -0.025 63.206 63.200 0.051 0.000 0.865 113 S HN 0.805 nan 8.310 nan 0.000 0.499 114 N N 1.513 120.296 118.700 0.139 0.000 2.273 114 N HA 0.296 5.030 4.740 -0.010 0.000 0.231 114 N C -0.404 175.280 175.510 0.290 0.000 1.134 114 N CA -0.384 52.780 53.050 0.189 0.000 0.856 114 N CB 0.178 38.737 38.487 0.120 0.000 1.068 114 N HN 0.511 nan 8.380 nan 0.000 0.510 115 L N 0.218 121.606 121.223 0.275 0.000 2.385 115 L HA 0.613 4.947 4.340 -0.010 0.000 0.273 115 L C -1.159 175.836 176.870 0.208 0.000 0.990 115 L CA -0.572 54.420 54.840 0.253 0.000 0.821 115 L CB 1.551 43.664 42.059 0.091 0.000 1.279 115 L HN -0.081 nan 8.230 nan 0.000 0.412 116 R N 3.613 124.244 120.500 0.219 0.000 2.795 116 R HA 0.783 5.117 4.340 -0.010 0.000 0.275 116 R C -1.320 175.029 176.300 0.081 0.000 0.981 116 R CA -0.698 55.439 56.100 0.061 0.000 0.917 116 R CB 2.182 32.444 30.300 -0.063 0.000 1.202 116 R HN 0.490 nan 8.270 nan 0.000 0.469 117 V N -1.511 118.430 119.914 0.045 0.000 2.962 117 V HA 0.723 4.836 4.120 -0.010 0.000 0.313 117 V C -0.254 175.993 176.094 0.254 0.000 1.099 117 V CA -1.044 61.381 62.300 0.207 0.000 0.971 117 V CB 2.536 34.527 31.823 0.280 0.000 1.028 117 V HN 0.617 nan 8.190 nan 0.000 0.430 118 M N 2.683 122.553 119.600 0.451 0.000 2.591 118 M HA 0.569 5.043 4.480 -0.010 0.000 0.306 118 M C -1.193 175.429 176.300 0.537 0.000 1.190 118 M CA -0.282 55.325 55.300 0.511 0.000 0.889 118 M CB 2.342 35.173 32.600 0.385 0.000 1.728 118 M HN 0.821 nan 8.290 nan 0.000 0.458 119 C N 3.186 122.802 119.300 0.527 0.000 2.816 119 C HA 0.599 5.053 4.460 -0.010 0.000 0.255 119 C C -0.970 174.172 174.990 0.253 0.000 1.141 119 C CA 0.009 59.187 59.018 0.267 0.000 1.554 119 C CB -0.879 26.897 27.740 0.060 0.000 1.778 119 C HN 0.872 nan 8.230 nan 0.000 0.429 120 H N 1.640 120.779 119.070 0.115 0.000 3.060 120 H HA 0.189 4.739 4.556 -0.010 0.000 0.330 120 H C -1.419 173.935 175.328 0.043 0.000 1.305 120 H CA -0.226 55.853 56.048 0.052 0.000 1.209 120 H CB 1.704 31.528 29.762 0.104 0.000 1.913 120 H HN 0.562 nan 8.280 nan 0.000 0.534 121 D N 1.603 121.853 120.400 -0.250 0.000 2.520 121 D HA 0.082 4.716 4.640 -0.010 0.000 0.243 121 D C 1.007 177.414 176.300 0.178 0.000 1.160 121 D CA 0.954 54.927 54.000 -0.046 0.000 0.877 121 D CB 0.884 41.603 40.800 -0.136 0.000 1.150 121 D HN 0.595 nan 8.370 nan 0.000 0.494 122 A N 3.504 126.422 122.820 0.163 0.000 1.972 122 A HA -0.128 4.186 4.320 -0.010 0.000 0.219 122 A C 2.278 180.008 177.584 0.244 0.000 1.169 122 A CA 1.396 53.566 52.037 0.220 0.000 0.635 122 A CB -0.457 18.671 19.000 0.213 0.000 0.810 122 A HN 0.539 nan 8.150 nan 0.000 0.446 123 V N 0.028 120.083 119.914 0.235 0.000 2.358 123 V HA -0.259 3.855 4.120 -0.010 0.000 0.246 123 V C 2.368 178.625 176.094 0.272 0.000 1.047 123 V CA 2.219 64.667 62.300 0.246 0.000 1.035 123 V CB -0.828 31.151 31.823 0.260 0.000 0.658 123 V HN 0.637 nan 8.190 nan 0.000 0.452 124 E N -0.078 120.307 120.200 0.309 0.000 2.110 124 E HA -0.167 4.177 4.350 -0.010 0.000 0.193 124 E C 2.254 179.121 176.600 0.446 0.000 0.988 124 E CA 1.415 58.048 56.400 0.389 0.000 0.804 124 E CB -0.194 29.700 29.700 0.325 0.000 0.745 124 E HN 0.462 nan 8.360 nan 0.000 0.458 125 V N 1.482 121.638 119.914 0.402 0.000 2.343 125 V HA -0.257 3.857 4.120 -0.010 0.000 0.247 125 V C 2.317 178.533 176.094 0.202 0.000 1.051 125 V CA 1.431 63.932 62.300 0.335 0.000 1.036 125 V CB -0.442 31.566 31.823 0.309 0.000 0.654 125 V HN 0.245 nan 8.190 nan 0.000 0.451 126 L N -0.960 120.348 121.223 0.142 0.000 2.012 126 L HA -0.206 4.128 4.340 -0.010 0.000 0.210 126 L C 2.707 179.579 176.870 0.002 0.000 1.073 126 L CA 1.690 56.541 54.840 0.019 0.000 0.748 126 L CB -0.866 41.135 42.059 -0.097 0.000 0.891 126 L HN 0.400 nan 8.230 nan 0.000 0.431 127 H N 0.176 119.312 119.070 0.110 0.000 2.353 127 H HA -0.085 4.465 4.556 -0.010 0.000 0.300 127 H C 2.094 177.460 175.328 0.063 0.000 1.090 127 H CA 1.212 57.311 56.048 0.085 0.000 1.327 127 H CB 0.191 30.018 29.762 0.109 0.000 1.383 127 H HN 0.210 nan 8.280 nan 0.000 0.508 128 K N -0.311 120.217 120.400 0.215 0.000 2.308 128 K HA 0.157 4.471 4.320 -0.010 0.000 0.197 128 K C 1.798 178.379 176.600 -0.032 0.000 1.049 128 K CA 0.444 56.781 56.287 0.084 0.000 0.991 128 K CB 0.599 33.144 32.500 0.076 0.000 0.836 128 K HN 0.297 nan 8.250 nan 0.000 0.500 129 M N -0.172 119.420 119.600 -0.013 0.000 2.296 129 M HA 0.206 4.680 4.480 -0.010 0.000 0.291 129 M C -0.203 176.045 176.300 -0.087 0.000 1.013 129 M CA 0.012 55.261 55.300 -0.085 0.000 1.089 129 M CB 1.192 33.743 32.600 -0.082 0.000 1.677 129 M HN -0.221 nan 8.290 nan 0.000 0.584 130 I N 2.671 123.231 120.570 -0.017 0.000 2.304 130 I HA 0.351 4.515 4.170 -0.010 0.000 0.291 130 I C -2.397 173.703 176.117 -0.028 0.000 1.018 130 I CA -2.610 58.694 61.300 0.007 0.000 1.260 130 I CB 0.292 38.349 38.000 0.096 0.000 1.390 130 I HN -0.221 nan 8.210 nan 0.000 0.475 131 P HA 0.073 nan 4.420 nan 0.000 0.269 131 P C -0.494 176.807 177.300 0.003 0.000 1.209 131 P CA -0.236 62.831 63.100 -0.055 0.000 0.776 131 P CB 0.554 32.198 31.700 -0.094 0.000 0.876 132 D N 2.444 122.839 120.400 -0.008 0.000 2.449 132 D HA -0.053 4.581 4.640 -0.010 0.000 0.236 132 D C 0.855 177.160 176.300 0.008 0.000 1.149 132 D CA 0.784 54.781 54.000 -0.006 0.000 0.878 132 D CB -0.223 40.570 40.800 -0.012 0.000 1.198 132 D HN 0.415 nan 8.370 nan 0.000 0.446 133 N N 0.091 118.793 118.700 0.003 0.000 2.741 133 N HA -0.218 4.516 4.740 -0.010 0.000 0.251 133 N C 0.623 176.154 175.510 0.035 0.000 1.112 133 N CA 1.082 54.137 53.050 0.008 0.000 0.750 133 N CB -1.555 36.933 38.487 0.002 0.000 1.119 133 N HN 0.456 nan 8.380 nan 0.000 0.561 134 S N -1.297 114.446 115.700 0.071 0.000 2.502 134 S HA 0.257 4.721 4.470 -0.010 0.000 0.215 134 S C 0.672 175.328 174.600 0.093 0.000 1.009 134 S CA -0.315 57.969 58.200 0.141 0.000 0.908 134 S CB 0.636 64.016 63.200 0.300 0.000 0.801 134 S HN 0.305 nan 8.310 nan 0.000 0.505 135 L N 1.745 122.992 121.223 0.041 0.000 2.317 135 L HA 0.595 4.929 4.340 -0.010 0.000 0.281 135 L C 1.347 178.197 176.870 -0.034 0.000 1.024 135 L CA -0.921 53.903 54.840 -0.027 0.000 0.810 135 L CB 1.580 43.630 42.059 -0.015 0.000 1.240 135 L HN 0.053 nan 8.230 nan 0.000 0.427 136 R N 2.653 123.108 120.500 -0.074 0.000 2.093 136 R HA 0.169 4.502 4.340 -0.010 0.000 0.224 136 R C -0.007 176.299 176.300 0.011 0.000 1.101 136 R CA 1.373 57.447 56.100 -0.043 0.000 0.979 136 R CB 0.250 30.495 30.300 -0.091 0.000 0.877 136 R HN 0.677 nan 8.270 nan 0.000 0.441 137 M N -0.627 118.980 119.600 0.012 0.000 2.471 137 M HA 0.369 4.842 4.480 -0.010 0.000 0.284 137 M C -1.857 174.487 176.300 0.072 0.000 1.203 137 M CA -0.781 54.570 55.300 0.084 0.000 0.915 137 M CB 2.309 34.982 32.600 0.122 0.000 1.734 137 M HN -0.198 nan 8.290 nan 0.000 0.485 138 V N 3.628 123.616 119.914 0.124 0.000 2.487 138 V HA 0.501 4.615 4.120 -0.010 0.000 0.298 138 V C -0.931 175.287 176.094 0.207 0.000 1.028 138 V CA -0.532 61.820 62.300 0.085 0.000 0.860 138 V CB 1.972 33.726 31.823 -0.115 0.000 0.991 138 V HN 0.851 nan 8.190 nan 0.000 0.427 139 Q N 3.623 123.441 119.800 0.029 0.000 2.312 139 Q HA 0.722 5.055 4.340 -0.010 0.000 0.263 139 Q C -1.247 174.574 176.000 -0.298 0.000 0.995 139 Q CA -0.768 54.854 55.803 -0.302 0.000 0.853 139 Q CB 2.870 31.169 28.738 -0.732 0.000 1.300 139 Q HN 0.566 nan 8.270 nan 0.000 0.448 140 L N 3.212 124.242 121.223 -0.323 0.000 2.529 140 L HA 0.448 4.781 4.340 -0.010 0.000 0.258 140 L C -1.997 174.849 176.870 -0.041 0.000 1.032 140 L CA -0.186 54.621 54.840 -0.055 0.000 0.899 140 L CB 0.684 42.920 42.059 0.294 0.000 1.174 140 L HN 0.407 nan 8.230 nan 0.000 0.458 141 F N 5.000 124.932 119.950 -0.029 0.000 2.404 141 F HA 0.520 5.039 4.527 -0.012 0.000 0.354 141 F C 0.196 175.979 175.800 -0.028 0.000 1.122 141 F CA -1.252 56.639 58.000 -0.181 0.000 1.080 141 F CB 0.622 39.613 39.000 -0.015 0.000 1.131 141 F HN 0.331 nan 8.300 nan 0.000 0.471 142 F N 1.869 121.945 119.950 0.209 0.000 2.969 142 F HA -0.203 4.318 4.527 -0.010 0.000 0.273 142 F C -1.980 173.866 175.800 0.076 0.000 0.986 142 F CA -0.992 57.066 58.000 0.096 0.000 0.926 142 F CB -2.239 36.796 39.000 0.058 0.000 0.887 142 F HN 0.204 nan 8.300 nan 0.000 0.816 143 P HA 0.044 nan 4.420 nan 0.000 0.269 143 P C 0.143 177.555 177.300 0.187 0.000 1.215 143 P CA -0.102 63.102 63.100 0.172 0.000 0.780 143 P CB 0.715 32.533 31.700 0.196 0.000 0.898 144 D N 3.709 124.122 120.400 0.021 0.000 2.570 144 D HA -0.054 4.580 4.640 -0.010 0.000 0.243 144 D C -1.070 175.070 176.300 -0.267 0.000 1.171 144 D CA -0.398 53.428 54.000 -0.291 0.000 0.879 144 D CB 0.034 40.519 40.800 -0.525 0.000 1.143 144 D HN 0.330 nan 8.370 nan 0.000 0.511 145 P HA -0.097 nan 4.420 nan 0.000 0.231 145 P C -0.170 176.875 177.300 -0.425 0.000 1.168 145 P CA 0.025 62.964 63.100 -0.268 0.000 0.779 145 P CB 0.078 31.628 31.700 -0.251 0.000 0.844 146 W N 0.194 121.193 121.300 -0.502 0.000 6.691 146 W HA -0.182 4.472 4.660 -0.011 0.000 0.427 146 W C 1.107 177.455 176.519 -0.285 0.000 1.730 146 W CA 0.082 57.206 57.345 -0.368 0.000 1.093 146 W CB -3.158 26.137 29.460 -0.274 0.000 2.949 146 W HN 0.326 nan 8.180 nan 0.000 1.461 147 H N -0.287 118.649 119.070 -0.223 0.000 2.390 147 H HA -0.112 4.438 4.556 -0.011 0.000 0.298 147 H C 1.349 176.687 175.328 0.017 0.000 1.106 147 H CA 1.321 57.205 56.048 -0.273 0.000 1.297 147 H CB 0.112 29.574 29.762 -0.500 0.000 1.375 147 H HN 0.140 nan 8.280 nan 0.000 0.509 148 K N 0.810 121.305 120.400 0.159 0.000 2.350 148 K HA 0.170 4.483 4.320 -0.010 0.000 0.279 148 K C 1.014 177.609 176.600 -0.008 0.000 1.027 148 K CA 0.025 56.332 56.287 0.032 0.000 0.969 148 K CB 1.251 33.659 32.500 -0.153 0.000 0.954 148 K HN 0.193 nan 8.250 nan 0.000 0.474 149 A N 4.088 126.896 122.820 -0.021 0.000 1.940 149 A HA -0.231 4.082 4.320 -0.010 0.000 0.219 149 A C 1.964 179.492 177.584 -0.094 0.000 1.176 149 A CA 1.689 53.704 52.037 -0.036 0.000 0.631 149 A CB -0.512 18.473 19.000 -0.024 0.000 0.814 149 A HN 0.919 nan 8.150 nan 0.000 0.446 150 R N -1.124 119.271 120.500 -0.175 0.000 2.241 150 R HA -0.103 4.231 4.340 -0.010 0.000 0.224 150 R C 0.930 177.119 176.300 -0.184 0.000 1.101 150 R CA 1.830 57.803 56.100 -0.211 0.000 0.995 150 R CB -0.703 29.434 30.300 -0.271 0.000 0.870 150 R HN 0.736 nan 8.270 nan 0.000 0.463 151 H N 0.138 119.132 119.070 -0.126 0.000 2.594 151 H HA 0.097 4.647 4.556 -0.010 0.000 0.279 151 H C 1.091 176.224 175.328 -0.324 0.000 1.042 151 H CA 0.043 55.926 56.048 -0.275 0.000 1.177 151 H CB 0.333 30.004 29.762 -0.150 0.000 1.524 151 H HN 0.530 nan 8.280 nan 0.000 0.537 152 N N 1.227 119.859 118.700 -0.114 0.000 2.205 152 N HA -0.181 4.553 4.740 -0.010 0.000 0.186 152 N C 1.394 176.759 175.510 -0.241 0.000 1.015 152 N CA 1.093 54.037 53.050 -0.177 0.000 0.862 152 N CB 0.055 38.446 38.487 -0.160 0.000 0.986 152 N HN 0.027 nan 8.380 nan 0.000 0.429 153 K N 0.247 120.518 120.400 -0.214 0.000 2.439 153 K HA 0.045 4.359 4.320 -0.010 0.000 0.197 153 K C 1.574 178.017 176.600 -0.261 0.000 1.041 153 K CA 0.417 56.592 56.287 -0.187 0.000 0.970 153 K CB -0.016 32.401 32.500 -0.137 0.000 0.773 153 K HN 0.466 nan 8.250 nan 0.000 0.479 154 R N 0.673 120.888 120.500 -0.475 0.000 2.236 154 R HA 0.034 4.368 4.340 -0.010 0.000 0.208 154 R C 0.506 176.569 176.300 -0.395 0.000 1.036 154 R CA 0.162 55.851 56.100 -0.686 0.000 1.001 154 R CB -0.008 29.302 30.300 -1.651 0.000 0.896 154 R HN 0.071 nan 8.270 nan 0.000 0.464 155 R N 1.286 121.644 120.500 -0.237 0.000 2.484 155 R HA -0.015 4.319 4.340 -0.010 0.000 0.293 155 R C 1.290 177.626 176.300 0.061 0.000 1.023 155 R CA -0.016 56.074 56.100 -0.016 0.000 1.037 155 R CB 0.503 30.622 30.300 -0.303 0.000 0.951 155 R HN 0.164 nan 8.270 nan 0.000 0.418 156 I N 3.013 123.644 120.570 0.102 0.000 2.439 156 I HA -0.131 4.032 4.170 -0.010 0.000 0.251 156 I C 0.176 176.221 176.117 -0.119 0.000 1.139 156 I CA 0.832 62.032 61.300 -0.168 0.000 1.438 156 I CB 0.541 38.304 38.000 -0.394 0.000 1.085 156 I HN 0.269 nan 8.210 nan 0.000 0.427 157 V N 4.348 124.414 119.914 0.253 0.000 2.381 157 V HA 0.143 4.256 4.120 -0.010 0.000 0.257 157 V C -0.244 176.102 176.094 0.420 0.000 1.057 157 V CA 0.133 62.674 62.300 0.401 0.000 1.013 157 V CB 0.054 32.081 31.823 0.341 0.000 1.069 157 V HN 0.299 nan 8.190 nan 0.000 0.484 158 Q N 2.738 122.760 119.800 0.370 0.000 2.553 158 Q HA 0.449 4.783 4.340 -0.010 0.000 0.293 158 Q C 0.893 177.044 176.000 0.251 0.000 1.038 158 Q CA -0.793 55.184 55.803 0.289 0.000 0.777 158 Q CB 2.151 31.033 28.738 0.240 0.000 1.487 158 Q HN 0.235 nan 8.270 nan 0.000 0.426 159 V N 1.540 121.554 119.914 0.168 0.000 2.252 159 V HA -0.227 3.887 4.120 -0.010 0.000 0.249 159 V C -1.021 175.169 176.094 0.160 0.000 1.056 159 V CA 2.453 64.835 62.300 0.138 0.000 1.022 159 V CB -1.374 30.505 31.823 0.094 0.000 0.641 159 V HN 0.610 nan 8.190 nan 0.000 0.445 160 P HA -0.183 nan 4.420 nan 0.000 0.215 160 P C 1.732 179.142 177.300 0.183 0.000 1.153 160 P CA 1.476 64.670 63.100 0.156 0.000 0.853 160 P CB -0.150 31.644 31.700 0.158 0.000 0.788 161 F N 0.894 120.902 119.950 0.096 0.000 2.134 161 F HA -0.144 4.377 4.527 -0.009 0.000 0.299 161 F C 2.159 178.011 175.800 0.087 0.000 1.097 161 F CA 1.602 59.651 58.000 0.082 0.000 1.264 161 F CB -0.916 38.154 39.000 0.117 0.000 1.001 161 F HN -0.141 nan 8.300 nan 0.000 0.479 162 A N -0.265 122.645 122.820 0.151 0.000 1.933 162 A HA -0.199 4.115 4.320 -0.010 0.000 0.218 162 A C 2.057 179.710 177.584 0.115 0.000 1.175 162 A CA 1.764 53.891 52.037 0.150 0.000 0.628 162 A CB -0.867 18.314 19.000 0.301 0.000 0.814 162 A HN 0.476 nan 8.150 nan 0.000 0.444 163 E N -0.153 120.087 120.200 0.066 0.000 2.072 163 E HA -0.145 4.198 4.350 -0.010 0.000 0.191 163 E C 1.767 178.307 176.600 -0.101 0.000 0.985 163 E CA 1.194 57.589 56.400 -0.008 0.000 0.801 163 E CB -0.426 29.284 29.700 0.017 0.000 0.750 163 E HN 0.408 nan 8.360 nan 0.000 0.452 164 L N -0.233 120.904 121.223 -0.143 0.000 2.017 164 L HA -0.107 4.227 4.340 -0.010 0.000 0.208 164 L C 2.252 178.938 176.870 -0.308 0.000 1.073 164 L CA 1.513 56.223 54.840 -0.217 0.000 0.745 164 L CB -0.725 41.171 42.059 -0.272 0.000 0.894 164 L HN 0.100 nan 8.230 nan 0.000 0.432 165 V N 0.002 119.627 119.914 -0.483 0.000 2.332 165 V HA -0.345 3.769 4.120 -0.010 0.000 0.248 165 V C 2.686 178.609 176.094 -0.285 0.000 1.055 165 V CA 2.207 64.186 62.300 -0.535 0.000 1.038 165 V CB -0.737 30.477 31.823 -1.014 0.000 0.651 165 V HN 0.543 nan 8.190 nan 0.000 0.450 166 K N 0.673 120.964 120.400 -0.181 0.000 2.063 166 K HA -0.213 4.100 4.320 -0.010 0.000 0.208 166 K C 2.339 178.831 176.600 -0.179 0.000 1.048 166 K CA 1.807 57.960 56.287 -0.223 0.000 0.928 166 K CB -0.274 31.904 32.500 -0.538 0.000 0.713 166 K HN 0.633 nan 8.250 nan 0.000 0.442 167 S N 0.118 115.725 115.700 -0.156 0.000 2.442 167 S HA -0.061 4.403 4.470 -0.010 0.000 0.236 167 S C 1.414 175.967 174.600 -0.079 0.000 1.007 167 S CA 0.753 58.890 58.200 -0.105 0.000 0.965 167 S CB -0.045 63.105 63.200 -0.083 0.000 0.773 167 S HN 0.184 nan 8.310 nan 0.000 0.504 168 K N 0.813 121.158 120.400 -0.093 0.000 2.379 168 K HA 0.382 4.696 4.320 -0.010 0.000 0.194 168 K C 0.455 177.038 176.600 -0.028 0.000 1.031 168 K CA -0.053 56.203 56.287 -0.051 0.000 1.037 168 K CB -0.368 32.095 32.500 -0.062 0.000 0.824 168 K HN 0.443 nan 8.250 nan 0.000 0.516 169 L N 3.249 124.445 121.223 -0.045 0.000 2.397 169 L HA 0.080 4.414 4.340 -0.010 0.000 0.271 169 L C 1.029 177.895 176.870 -0.006 0.000 1.148 169 L CA -0.412 54.421 54.840 -0.011 0.000 0.825 169 L CB 0.611 42.681 42.059 0.018 0.000 1.117 169 L HN 0.186 nan 8.230 nan 0.000 0.456 170 Q N 2.846 122.649 119.800 0.006 0.000 2.454 170 Q HA 0.265 4.599 4.340 -0.010 0.000 0.247 170 Q C -0.462 175.542 176.000 0.007 0.000 1.028 170 Q CA -0.626 55.180 55.803 0.005 0.000 0.910 170 Q CB 0.838 29.579 28.738 0.005 0.000 1.276 170 Q HN 0.507 nan 8.270 nan 0.000 0.489 171 L N 1.723 122.947 121.223 0.002 0.000 2.540 171 L HA 0.018 4.352 4.340 -0.010 0.000 0.276 171 L C 1.283 178.164 176.870 0.019 0.000 1.212 171 L CA 1.641 56.485 54.840 0.006 0.000 0.893 171 L CB -0.085 41.974 42.059 0.000 0.000 1.138 171 L HN 1.187 nan 8.230 nan 0.000 0.491 172 G N 2.298 111.119 108.800 0.034 0.000 2.225 172 G HA2 -0.222 3.732 3.960 -0.010 0.000 0.254 172 G HA3 -0.222 3.732 3.960 -0.010 0.000 0.254 172 G C 0.590 175.524 174.900 0.057 0.000 0.988 172 G CA -0.106 45.019 45.100 0.042 0.000 0.625 172 G HN 1.005 nan 8.290 nan 0.000 0.527 173 G N -0.853 107.983 108.800 0.061 0.000 2.636 173 G HA2 0.567 4.521 3.960 -0.010 0.000 0.246 173 G HA3 0.567 4.521 3.960 -0.010 0.000 0.246 173 G C -0.255 174.732 174.900 0.145 0.000 1.216 173 G CA 0.467 45.615 45.100 0.080 0.000 0.854 173 G HN 1.069 nan 8.290 nan 0.000 0.572 174 V N 1.173 121.190 119.914 0.172 0.000 2.656 174 V HA 0.420 4.534 4.120 -0.010 0.000 0.307 174 V C -1.077 175.228 176.094 0.350 0.000 1.051 174 V CA -0.808 61.641 62.300 0.249 0.000 0.893 174 V CB 1.845 33.779 31.823 0.185 0.000 0.999 174 V HN 0.627 nan 8.190 nan 0.000 0.426 175 F N 4.816 124.891 119.950 0.209 0.000 2.385 175 F HA 0.487 5.007 4.527 -0.012 0.000 0.360 175 F C -0.195 175.741 175.800 0.225 0.000 1.122 175 F CA -0.951 57.148 58.000 0.164 0.000 1.090 175 F CB 0.394 39.437 39.000 0.073 0.000 1.150 175 F HN 0.653 nan 8.300 nan 0.000 0.472 176 H N 8.468 127.720 119.070 0.303 0.000 2.551 176 H HA 0.544 5.093 4.556 -0.011 0.000 0.321 176 H C -0.832 174.552 175.328 0.093 0.000 1.028 176 H CA -0.937 55.206 56.048 0.160 0.000 1.215 176 H CB 1.179 31.111 29.762 0.283 0.000 1.414 176 H HN 0.720 nan 8.280 nan 0.000 0.480 177 M N 3.751 123.400 119.600 0.082 0.000 2.662 177 M HA 0.818 5.291 4.480 -0.010 0.000 0.310 177 M C -1.776 174.541 176.300 0.028 0.000 1.204 177 M CA -1.071 54.192 55.300 -0.061 0.000 0.891 177 M CB 2.691 35.103 32.600 -0.313 0.000 1.732 177 M HN 0.507 nan 8.290 nan 0.000 0.467 178 A N 1.023 123.783 122.820 -0.100 0.000 2.515 178 A HA 0.867 5.180 4.320 -0.010 0.000 0.298 178 A C -1.026 176.266 177.584 -0.486 0.000 1.059 178 A CA -0.594 51.271 52.037 -0.287 0.000 0.698 178 A CB 2.176 20.847 19.000 -0.547 0.000 1.289 178 A HN 0.947 nan 8.150 nan 0.000 0.404 179 T N -0.279 114.126 114.554 -0.247 0.000 2.894 179 T HA 0.501 4.844 4.350 -0.010 0.000 0.309 179 T C -1.033 173.891 174.700 0.373 0.000 1.208 179 T CA 0.115 62.200 62.100 -0.025 0.000 1.016 179 T CB 1.418 70.285 68.868 -0.002 0.000 1.192 179 T HN 0.756 nan 8.240 nan 0.000 0.491 180 D N 1.137 121.866 120.400 0.548 0.000 2.368 180 D HA 0.079 4.713 4.640 -0.010 0.000 0.218 180 D C 0.037 176.686 176.300 0.583 0.000 1.112 180 D CA -0.281 54.074 54.000 0.592 0.000 0.834 180 D CB 0.132 41.143 40.800 0.351 0.000 0.953 180 D HN 0.445 nan 8.370 nan 0.000 0.505 181 W N 1.917 123.316 121.300 0.166 0.000 2.393 181 W HA 0.247 4.900 4.660 -0.011 0.000 0.315 181 W C 0.698 177.037 176.519 -0.300 0.000 1.009 181 W CA -0.764 56.588 57.345 0.011 0.000 1.313 181 W CB 1.383 30.938 29.460 0.160 0.000 1.269 181 W HN -0.056 nan 8.180 nan 0.000 0.420 182 E N 4.512 124.129 120.200 -0.973 0.000 2.097 182 E HA -0.209 4.135 4.350 -0.010 0.000 0.196 182 E C -0.904 175.287 176.600 -0.682 0.000 1.000 182 E CA 1.752 57.370 56.400 -1.304 0.000 0.804 182 E CB -0.296 28.731 29.700 -1.121 0.000 0.740 182 E HN 0.196 nan 8.360 nan 0.000 0.454 183 P HA -0.182 nan 4.420 nan 0.000 0.216 183 P C 0.882 178.254 177.300 0.120 0.000 1.150 183 P CA 1.054 64.044 63.100 -0.182 0.000 0.837 183 P CB -0.146 31.481 31.700 -0.121 0.000 0.786 184 Y N 0.731 121.094 120.300 0.104 0.000 2.200 184 Y HA -0.043 4.501 4.550 -0.010 0.000 0.290 184 Y C 2.379 178.330 175.900 0.085 0.000 1.137 184 Y CA 0.698 58.913 58.100 0.191 0.000 1.163 184 Y CB -1.271 37.361 38.460 0.287 0.000 0.988 184 Y HN -0.135 nan 8.280 nan 0.000 0.518 185 A N 0.262 123.070 122.820 -0.019 0.000 1.892 185 A HA -0.249 4.065 4.320 -0.010 0.000 0.218 185 A C 2.166 179.792 177.584 0.070 0.000 1.188 185 A CA 2.096 54.059 52.037 -0.123 0.000 0.631 185 A CB -0.768 17.839 19.000 -0.655 0.000 0.822 185 A HN 0.591 nan 8.150 nan 0.000 0.447 186 E N -1.600 118.612 120.200 0.020 0.000 2.110 186 E HA -0.205 4.138 4.350 -0.010 0.000 0.193 186 E C 2.058 178.737 176.600 0.132 0.000 0.988 186 E CA 1.013 57.470 56.400 0.095 0.000 0.804 186 E CB -0.345 29.376 29.700 0.035 0.000 0.745 186 E HN 0.845 nan 8.360 nan 0.000 0.458 187 H N 0.755 119.893 119.070 0.113 0.000 2.321 187 H HA -0.092 4.458 4.556 -0.010 0.000 0.300 187 H C 2.112 177.515 175.328 0.126 0.000 1.087 187 H CA 1.467 57.602 56.048 0.145 0.000 1.319 187 H CB 0.030 29.933 29.762 0.235 0.000 1.379 187 H HN 0.141 nan 8.280 nan 0.000 0.501 188 M N 0.032 119.661 119.600 0.049 0.000 2.106 188 M HA -0.196 4.278 4.480 -0.010 0.000 0.259 188 M C 2.576 178.793 176.300 -0.139 0.000 1.068 188 M CA 1.291 56.531 55.300 -0.101 0.000 1.100 188 M CB -0.246 32.288 32.600 -0.109 0.000 1.351 188 M HN 0.229 nan 8.290 nan 0.000 0.404 189 L N 0.511 121.721 121.223 -0.022 0.000 2.046 189 L HA -0.174 4.159 4.340 -0.010 0.000 0.208 189 L C 2.234 179.069 176.870 -0.057 0.000 1.077 189 L CA 1.968 56.805 54.840 -0.004 0.000 0.747 189 L CB -0.690 41.370 42.059 0.001 0.000 0.896 189 L HN 0.334 nan 8.230 nan 0.000 0.432 190 E N -1.044 119.113 120.200 -0.072 0.000 2.047 190 E HA -0.183 4.161 4.350 -0.010 0.000 0.191 190 E C 2.084 178.613 176.600 -0.119 0.000 0.987 190 E CA 1.633 57.992 56.400 -0.068 0.000 0.799 190 E CB -0.042 29.636 29.700 -0.036 0.000 0.752 190 E HN 0.371 nan 8.360 nan 0.000 0.449 191 V N 1.218 120.996 119.914 -0.228 0.000 2.255 191 V HA -0.312 3.802 4.120 -0.010 0.000 0.247 191 V C 2.522 178.506 176.094 -0.184 0.000 1.051 191 V CA 1.845 64.026 62.300 -0.199 0.000 1.018 191 V CB -0.419 31.253 31.823 -0.251 0.000 0.641 191 V HN 0.434 nan 8.190 nan 0.000 0.445 192 M N 0.716 120.107 119.600 -0.349 0.000 2.175 192 M HA -0.096 4.378 4.480 -0.010 0.000 0.264 192 M C 2.471 178.534 176.300 -0.396 0.000 1.063 192 M CA 2.140 57.045 55.300 -0.657 0.000 1.119 192 M CB -1.481 30.177 32.600 -1.571 0.000 1.377 192 M HN 0.648 nan 8.290 nan 0.000 0.415 193 S N -0.130 115.480 115.700 -0.151 0.000 2.474 193 S HA -0.057 4.407 4.470 -0.010 0.000 0.235 193 S C 1.812 176.447 174.600 0.060 0.000 0.997 193 S CA 1.165 59.405 58.200 0.067 0.000 0.949 193 S CB -0.672 62.584 63.200 0.093 0.000 0.766 193 S HN 0.551 nan 8.310 nan 0.000 0.517 194 S N 0.526 116.236 115.700 0.016 0.000 2.558 194 S HA 0.336 4.799 4.470 -0.010 0.000 0.217 194 S C 0.390 175.029 174.600 0.065 0.000 0.975 194 S CA -0.562 57.661 58.200 0.038 0.000 0.912 194 S CB -0.617 62.594 63.200 0.018 0.000 0.776 194 S HN 0.540 nan 8.310 nan 0.000 0.526 195 I N 2.865 123.491 120.570 0.094 0.000 2.312 195 I HA 0.287 4.450 4.170 -0.010 0.000 0.290 195 I C -0.332 175.870 176.117 0.141 0.000 1.008 195 I CA -0.756 60.621 61.300 0.129 0.000 1.226 195 I CB 1.073 39.203 38.000 0.218 0.000 1.371 195 I HN 0.029 nan 8.210 nan 0.000 0.468 196 D N 5.011 125.474 120.400 0.104 0.000 2.458 196 D HA 0.255 4.888 4.640 -0.010 0.000 0.243 196 D C 1.075 177.393 176.300 0.030 0.000 1.146 196 D CA 1.512 55.575 54.000 0.105 0.000 0.877 196 D CB 0.913 41.796 40.800 0.137 0.000 1.176 196 D HN 0.828 nan 8.370 nan 0.000 0.461 197 G N 2.399 111.218 108.800 0.031 0.000 2.195 197 G HA2 -0.244 3.710 3.960 -0.010 0.000 0.224 197 G HA3 -0.244 3.710 3.960 -0.010 0.000 0.224 197 G C -0.204 174.667 174.900 -0.048 0.000 0.990 197 G CA -0.048 45.023 45.100 -0.048 0.000 0.639 197 G HN 0.458 nan 8.290 nan 0.000 0.514 198 Y N 1.101 121.470 120.300 0.116 0.000 2.331 198 Y HA 0.636 5.179 4.550 -0.012 0.000 0.338 198 Y C 0.461 176.531 175.900 0.284 0.000 0.992 198 Y CA -1.212 57.013 58.100 0.208 0.000 1.121 198 Y CB 1.615 40.169 38.460 0.157 0.000 1.184 198 Y HN 0.137 nan 8.280 nan 0.000 0.469 199 K N 3.657 124.324 120.400 0.445 0.000 2.265 199 K HA 0.264 4.577 4.320 -0.010 0.000 0.267 199 K C -0.470 176.170 176.600 0.067 0.000 0.994 199 K CA -0.720 55.709 56.287 0.236 0.000 0.860 199 K CB 0.629 33.200 32.500 0.118 0.000 1.099 199 K HN 0.574 nan 8.250 nan 0.000 0.448 200 N N 4.610 123.208 118.700 -0.171 0.000 2.468 200 N HA 0.013 4.747 4.740 -0.010 0.000 0.265 200 N C 0.581 175.825 175.510 -0.444 0.000 1.199 200 N CA 0.186 52.740 53.050 -0.827 0.000 0.928 200 N CB 0.611 38.702 38.487 -0.659 0.000 1.059 200 N HN 0.680 nan 8.380 nan 0.000 0.467 201 L N 1.178 122.128 121.223 -0.456 0.000 2.558 201 L HA 0.073 4.406 4.340 -0.010 0.000 0.225 201 L C 1.108 177.857 176.870 -0.203 0.000 1.128 201 L CA 0.067 54.767 54.840 -0.233 0.000 0.868 201 L CB -0.264 41.696 42.059 -0.165 0.000 1.006 201 L HN 0.426 nan 8.230 nan 0.000 0.454 202 S N 0.419 115.960 115.700 -0.265 0.000 2.533 202 S HA -0.010 4.453 4.470 -0.010 0.000 0.282 202 S C 1.172 175.698 174.600 -0.122 0.000 1.304 202 S CA -0.314 57.784 58.200 -0.169 0.000 1.063 202 S CB 0.653 63.740 63.200 -0.188 0.000 0.881 202 S HN 0.298 nan 8.310 nan 0.000 0.493 203 E N 2.585 122.740 120.200 -0.075 0.000 2.427 203 E HA -0.046 4.297 4.350 -0.010 0.000 0.196 203 E C 1.146 177.721 176.600 -0.042 0.000 1.028 203 E CA 0.815 57.184 56.400 -0.052 0.000 0.864 203 E CB 0.075 29.754 29.700 -0.035 0.000 0.813 203 E HN 0.767 nan 8.360 nan 0.000 0.514 204 S N 0.377 116.051 115.700 -0.043 0.000 2.575 204 S HA 0.100 4.564 4.470 -0.010 0.000 0.237 204 S C 0.544 175.109 174.600 -0.059 0.000 0.975 204 S CA -0.273 57.908 58.200 -0.032 0.000 0.960 204 S CB 0.117 63.315 63.200 -0.003 0.000 0.822 204 S HN 0.170 nan 8.310 nan 0.000 0.472 205 N N 1.823 120.470 118.700 -0.089 0.000 2.714 205 N HA -0.204 4.530 4.740 -0.010 0.000 0.250 205 N C -0.167 175.249 175.510 -0.157 0.000 1.117 205 N CA 1.771 54.757 53.050 -0.107 0.000 0.719 205 N CB -1.168 37.286 38.487 -0.055 0.000 1.081 205 N HN 0.824 nan 8.380 nan 0.000 0.557 206 D N -2.494 117.766 120.400 -0.234 0.000 2.957 206 D HA 0.174 4.808 4.640 -0.010 0.000 0.175 206 D C -0.298 175.669 176.300 -0.555 0.000 1.502 206 D CA 0.395 54.100 54.000 -0.492 0.000 1.524 206 D CB -0.117 40.321 40.800 -0.604 0.000 1.300 206 D HN 0.192 nan 8.370 nan 0.000 0.241 207 Y N 0.456 120.788 120.300 0.052 0.000 2.524 207 Y HA 0.592 5.135 4.550 -0.011 0.000 0.344 207 Y C 0.175 176.075 175.900 -0.001 0.000 1.012 207 Y CA -1.616 56.525 58.100 0.069 0.000 1.068 207 Y CB 2.188 40.755 38.460 0.178 0.000 1.249 207 Y HN 0.159 nan 8.280 nan 0.000 0.468 208 V N -0.474 119.521 119.914 0.136 0.000 2.850 208 V HA 0.755 4.868 4.120 -0.010 0.000 0.315 208 V C -2.640 173.467 176.094 0.021 0.000 1.064 208 V CA -2.863 59.450 62.300 0.022 0.000 0.979 208 V CB 1.330 33.114 31.823 -0.066 0.000 1.039 208 V HN 0.600 nan 8.190 nan 0.000 0.452 209 P HA 0.159 nan 4.420 nan 0.000 0.268 209 P C -0.332 176.925 177.300 -0.071 0.000 1.205 209 P CA -0.317 62.761 63.100 -0.037 0.000 0.771 209 P CB 0.436 32.114 31.700 -0.037 0.000 0.858 210 R N 4.307 124.747 120.500 -0.100 0.000 2.480 210 R HA 0.082 4.415 4.340 -0.010 0.000 0.303 210 R C -1.825 174.433 176.300 -0.070 0.000 0.985 210 R CA -0.864 55.186 56.100 -0.083 0.000 1.051 210 R CB -0.261 29.967 30.300 -0.120 0.000 0.935 210 R HN 0.408 nan 8.270 nan 0.000 0.410 211 P HA 0.117 nan 4.420 nan 0.000 0.278 211 P C -0.237 177.069 177.300 0.011 0.000 1.258 211 P CA -0.286 62.796 63.100 -0.030 0.000 0.811 211 P CB 1.114 32.787 31.700 -0.046 0.000 1.063 212 A N 1.369 124.198 122.820 0.015 0.000 2.024 212 A HA -0.156 4.157 4.320 -0.010 0.000 0.220 212 A C 2.032 179.647 177.584 0.053 0.000 1.164 212 A CA 2.067 54.117 52.037 0.021 0.000 0.643 212 A CB -1.629 17.381 19.000 0.016 0.000 0.806 212 A HN 0.664 nan 8.150 nan 0.000 0.451 213 S N -1.266 114.496 115.700 0.104 0.000 2.555 213 S HA 0.024 4.488 4.470 -0.010 0.000 0.230 213 S C 0.866 175.601 174.600 0.225 0.000 0.978 213 S CA 0.360 58.666 58.200 0.175 0.000 0.934 213 S CB -0.170 63.176 63.200 0.244 0.000 0.766 213 S HN 0.551 nan 8.310 nan 0.000 0.533 214 R N 1.899 122.466 120.500 0.111 0.000 2.388 214 R HA 0.459 4.793 4.340 -0.010 0.000 0.314 214 R C -3.262 172.997 176.300 -0.068 0.000 0.959 214 R CA -2.232 53.805 56.100 -0.106 0.000 0.851 214 R CB 1.102 31.094 30.300 -0.514 0.000 1.168 214 R HN 0.101 nan 8.270 nan 0.000 0.472 215 P HA -0.019 nan 4.420 nan 0.000 0.269 215 P C -0.522 176.771 177.300 -0.011 0.000 1.215 215 P CA -0.390 62.706 63.100 -0.007 0.000 0.780 215 P CB 0.659 32.369 31.700 0.017 0.000 0.898 216 V N 2.130 122.032 119.914 -0.019 0.000 2.763 216 V HA 0.160 4.274 4.120 -0.010 0.000 0.306 216 V C 1.102 177.184 176.094 -0.021 0.000 1.059 216 V CA 0.543 62.833 62.300 -0.018 0.000 1.138 216 V CB 0.232 32.034 31.823 -0.036 0.000 0.940 216 V HN 0.786 nan 8.190 nan 0.000 0.489 217 T N 1.392 115.938 114.554 -0.015 0.000 2.938 217 T HA 0.463 4.807 4.350 -0.010 0.000 0.285 217 T C 0.728 175.297 174.700 -0.217 0.000 1.028 217 T CA -0.482 61.546 62.100 -0.120 0.000 1.005 217 T CB 1.535 70.344 68.868 -0.099 0.000 1.157 217 T HN 0.643 nan 8.240 nan 0.000 0.550 218 K N -0.214 119.904 120.400 -0.470 0.000 2.439 218 K HA 0.144 4.457 4.320 -0.010 0.000 0.197 218 K C 1.013 177.362 176.600 -0.419 0.000 1.041 218 K CA 1.115 57.125 56.287 -0.461 0.000 0.970 218 K CB -0.691 31.483 32.500 -0.544 0.000 0.773 218 K HN 0.602 nan 8.250 nan 0.000 0.479 219 F N 1.320 121.221 119.950 -0.082 0.000 2.811 219 F HA 0.199 4.719 4.527 -0.011 0.000 0.301 219 F C 0.220 176.021 175.800 0.002 0.000 1.151 219 F CA -0.246 57.731 58.000 -0.038 0.000 1.412 219 F CB 0.038 39.001 39.000 -0.061 0.000 1.113 219 F HN 0.001 nan 8.300 nan 0.000 0.579 220 E N 0.853 121.108 120.200 0.093 0.000 2.171 220 E HA 0.238 4.582 4.350 -0.010 0.000 0.271 220 E C -0.359 176.264 176.600 0.038 0.000 0.916 220 E CA -0.622 55.822 56.400 0.074 0.000 0.774 220 E CB 1.049 30.786 29.700 0.062 0.000 1.128 220 E HN -0.019 nan 8.360 nan 0.000 0.403 221 Q N 3.242 123.073 119.800 0.052 0.000 2.560 221 Q HA 0.235 4.569 4.340 -0.010 0.000 0.238 221 Q C -0.770 175.320 176.000 0.149 0.000 1.079 221 Q CA -0.598 55.257 55.803 0.086 0.000 0.866 221 Q CB 0.728 29.526 28.738 0.100 0.000 1.153 221 Q HN 0.216 nan 8.270 nan 0.000 0.530 222 R N 0.112 120.682 120.500 0.117 0.000 2.458 222 R HA 0.163 4.497 4.340 -0.010 0.000 0.303 222 R C 1.201 177.631 176.300 0.216 0.000 1.013 222 R CA 0.785 56.985 56.100 0.167 0.000 1.026 222 R CB -0.182 30.122 30.300 0.006 0.000 0.948 222 R HN 0.883 nan 8.270 nan 0.000 0.417 223 G N 1.202 110.236 108.800 0.390 0.000 2.179 223 G HA2 -0.295 3.658 3.960 -0.010 0.000 0.260 223 G HA3 -0.295 3.658 3.960 -0.010 0.000 0.260 223 G C 0.337 175.264 174.900 0.045 0.000 0.977 223 G CA 0.398 45.595 45.100 0.162 0.000 0.641 223 G HN 0.810 nan 8.290 nan 0.000 0.533 224 H N 1.084 120.140 119.070 -0.024 0.000 3.038 224 H HA 0.132 4.682 4.556 -0.011 0.000 0.338 224 H C 1.833 177.098 175.328 -0.104 0.000 1.041 224 H CA 1.009 57.023 56.048 -0.057 0.000 1.394 224 H CB 0.451 30.183 29.762 -0.051 0.000 1.357 224 H HN 0.403 nan 8.280 nan 0.000 0.600 225 R N 3.901 124.224 120.500 -0.294 0.000 2.159 225 R HA -0.073 4.261 4.340 -0.010 0.000 0.237 225 R C 1.479 177.798 176.300 0.031 0.000 1.131 225 R CA 1.112 57.136 56.100 -0.127 0.000 0.982 225 R CB 0.087 30.279 30.300 -0.181 0.000 0.868 225 R HN 0.646 nan 8.270 nan 0.000 0.453 226 L N 0.075 121.476 121.223 0.297 0.000 2.592 226 L HA 0.262 4.595 4.340 -0.010 0.000 0.227 226 L C 0.451 177.317 176.870 -0.007 0.000 1.127 226 L CA 0.296 55.222 54.840 0.144 0.000 0.884 226 L CB 0.361 42.509 42.059 0.148 0.000 1.065 226 L HN 0.504 nan 8.230 nan 0.000 0.457 227 G N -1.145 107.606 108.800 -0.082 0.000 2.539 227 G HA2 -0.161 3.793 3.960 -0.010 0.000 0.686 227 G HA3 -0.161 3.793 3.960 -0.010 0.000 0.686 227 G C 0.113 174.806 174.900 -0.344 0.000 1.258 227 G CA -0.712 44.184 45.100 -0.340 0.000 0.846 227 G HN 0.123 nan 8.290 nan 0.000 0.647 228 H N 0.711 119.632 119.070 -0.249 0.000 2.456 228 H HA 0.060 4.610 4.556 -0.010 0.000 0.296 228 H C 2.559 177.752 175.328 -0.225 0.000 1.079 228 H CA 2.288 58.219 56.048 -0.194 0.000 1.322 228 H CB 0.084 29.728 29.762 -0.196 0.000 1.388 228 H HN 2.132 nan 8.280 nan 0.000 0.538 229 G N -0.125 108.482 108.800 -0.322 0.000 2.176 229 G HA2 -0.255 3.699 3.960 -0.010 0.000 0.232 229 G HA3 -0.255 3.699 3.960 -0.010 0.000 0.232 229 G C 0.038 174.874 174.900 -0.106 0.000 0.986 229 G CA 0.303 45.275 45.100 -0.214 0.000 0.643 229 G HN 0.319 nan 8.290 nan 0.000 0.522 230 V N 0.802 120.585 119.914 -0.220 0.000 2.709 230 V HA 0.658 4.772 4.120 -0.010 0.000 0.308 230 V C -0.419 175.540 176.094 -0.225 0.000 1.062 230 V CA -1.024 61.304 62.300 0.047 0.000 0.901 230 V CB 1.867 33.829 31.823 0.231 0.000 1.003 230 V HN 0.267 nan 8.190 nan 0.000 0.425 231 W N 2.250 123.512 121.300 -0.064 0.000 2.429 231 W HA 0.493 5.146 4.660 -0.011 0.000 0.314 231 W C -0.745 175.733 176.519 -0.069 0.000 1.062 231 W CA -0.459 56.779 57.345 -0.178 0.000 1.211 231 W CB 2.038 31.254 29.460 -0.406 0.000 1.305 231 W HN 0.585 nan 8.180 nan 0.000 0.476 232 D N 2.650 123.156 120.400 0.177 0.000 2.192 232 D HA 0.499 5.133 4.640 -0.010 0.000 0.246 232 D C -0.909 175.558 176.300 0.278 0.000 1.042 232 D CA -0.271 53.858 54.000 0.214 0.000 0.847 232 D CB 1.804 42.705 40.800 0.168 0.000 1.186 232 D HN -0.050 nan 8.370 nan 0.000 0.461 233 L N 2.330 123.719 121.223 0.276 0.000 2.362 233 L HA 0.589 4.923 4.340 -0.010 0.000 0.275 233 L C -0.786 176.193 176.870 0.182 0.000 0.998 233 L CA -0.459 54.523 54.840 0.237 0.000 0.820 233 L CB 1.728 43.960 42.059 0.289 0.000 1.270 233 L HN 0.340 nan 8.230 nan 0.000 0.415 234 M N 3.452 123.066 119.600 0.024 0.000 2.263 234 M HA 0.587 5.061 4.480 -0.010 0.000 0.295 234 M C -1.926 174.307 176.300 -0.112 0.000 1.028 234 M CA -0.200 55.107 55.300 0.012 0.000 0.921 234 M CB 1.481 34.007 32.600 -0.124 0.000 1.601 234 M HN 0.417 nan 8.290 nan 0.000 0.440 235 F N 2.116 122.046 119.950 -0.033 0.000 2.529 235 F HA 0.432 4.952 4.527 -0.011 0.000 0.320 235 F C -0.022 175.882 175.800 0.173 0.000 1.118 235 F CA -0.658 57.352 58.000 0.016 0.000 0.915 235 F CB 1.845 40.743 39.000 -0.169 0.000 1.161 235 F HN 0.497 nan 8.300 nan 0.000 0.445 236 E N 3.239 123.627 120.200 0.314 0.000 2.266 236 E HA 0.260 4.604 4.350 -0.010 0.000 0.277 236 E C -0.431 176.368 176.600 0.330 0.000 1.018 236 E CA -0.875 55.685 56.400 0.267 0.000 0.840 236 E CB 1.071 30.852 29.700 0.134 0.000 1.082 236 E HN 0.576 nan 8.360 nan 0.000 0.395 237 R N 3.674 124.318 120.500 0.241 0.000 2.316 237 R HA 0.177 4.511 4.340 -0.010 0.000 0.314 237 R C -0.446 175.888 176.300 0.057 0.000 1.069 237 R CA -0.277 55.882 56.100 0.097 0.000 0.959 237 R CB 0.255 30.562 30.300 0.012 0.000 0.987 237 R HN 0.388 nan 8.270 nan 0.000 0.446 238 V N 0.558 120.493 119.914 0.035 0.000 3.113 238 V HA 0.522 4.636 4.120 -0.010 0.000 0.316 238 V C -0.446 175.643 176.094 -0.008 0.000 1.125 238 V CA -1.322 60.992 62.300 0.023 0.000 1.026 238 V CB 1.793 33.641 31.823 0.042 0.000 1.080 238 V HN 0.664 nan 8.190 nan 0.000 0.444 239 K N 1.648 122.042 120.400 -0.010 0.000 2.414 239 K HA 0.373 4.687 4.320 -0.010 0.000 0.272 239 K C -0.375 176.212 176.600 -0.023 0.000 0.993 239 K CA -0.208 56.067 56.287 -0.020 0.000 0.964 239 K CB 0.470 32.960 32.500 -0.017 0.000 0.925 239 K HN 0.555 nan 8.250 nan 0.000 0.487 240 L N 2.895 124.103 121.223 -0.025 0.000 2.559 240 L HA -0.120 4.214 4.340 -0.010 0.000 0.282 240 L C 1.461 178.305 176.870 -0.044 0.000 1.232 240 L CA 0.555 55.384 54.840 -0.018 0.000 0.885 240 L CB 0.067 42.125 42.059 -0.002 0.000 1.131 240 L HN 0.726 nan 8.230 nan 0.000 0.498 241 E N 0.686 120.836 120.200 -0.085 0.000 2.340 241 E HA 0.025 4.369 4.350 -0.010 0.000 0.194 241 E C -0.146 176.237 176.600 -0.362 0.000 0.996 241 E CA 0.355 56.613 56.400 -0.237 0.000 0.869 241 E CB 0.375 29.877 29.700 -0.330 0.000 0.835 241 E HN 0.623 nan 8.360 nan 0.000 0.493 242 H N 0.000 119.075 119.070 0.009 0.000 2.539 242 H HA 0.000 4.550 4.556 -0.010 0.000 0.296 242 H CA 0.000 56.053 56.048 0.008 0.000 1.023 242 H CB 0.000 29.768 29.762 0.011 0.000 1.292 242 H HN 0.000 nan 8.280 nan 0.000 0.496