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 1ud9_1_A DATA FIRST_RESID 1 DATA SEQUENCE AHIVYDDVRD LKAIIQALLK LVDEALFDIK PEGIQLVAID KAHISLIKIE DATA SEQUENCE LPKEMFKEYD VPEEFKFGFN TQYMSKLLKA AKRKEEIIID ADSPEVVKLT DATA SEQUENCE LSGALNRVFN VNNIEVLPPE VPXXXLEFDI KATINASGLK NAIGEIAEVA DATA SEQUENCE DTLLISGNEE KVVVKGEGEN KVEVEFSKDT GSLADIEFNK ESSSAYDVEY DATA SEQUENCE LNDIISLTKL SDYVKVAFAD QKPMQLEFNM EGGGKVTYLL APKLS 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.557 177.584 -0.046 0.000 1.274 1 A CA 0.000 51.983 52.037 -0.090 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 H N 0.971 119.926 119.070 -0.191 0.000 3.096 2 H HA 0.772 5.347 4.556 0.032 0.000 0.335 2 H C -1.566 173.642 175.328 -0.200 0.000 0.990 2 H CA -0.313 55.645 56.048 -0.151 0.000 1.393 2 H CB 0.854 30.554 29.762 -0.104 0.000 1.742 2 H HN 0.645 nan 8.280 nan 0.000 0.501 3 I N 5.398 125.643 120.570 -0.542 0.000 2.619 3 I HA 0.399 4.587 4.170 0.031 0.000 0.292 3 I C -0.979 174.989 176.117 -0.248 0.000 1.100 3 I CA -1.100 59.968 61.300 -0.386 0.000 1.043 3 I CB 2.409 40.148 38.000 -0.435 0.000 1.239 3 I HN 0.314 nan 8.210 nan 0.000 0.420 4 V N 5.633 125.538 119.914 -0.016 0.000 2.531 4 V HA 0.383 4.521 4.120 0.031 0.000 0.301 4 V C -1.318 174.987 176.094 0.352 0.000 1.034 4 V CA -0.727 61.625 62.300 0.087 0.000 0.865 4 V CB 1.967 33.815 31.823 0.042 0.000 0.995 4 V HN 0.502 nan 8.190 nan 0.000 0.424 5 Y N 3.859 124.282 120.300 0.205 0.000 2.393 5 Y HA 0.428 5.000 4.550 0.037 0.000 0.341 5 Y C 1.110 177.049 175.900 0.065 0.000 0.988 5 Y CA -1.323 56.898 58.100 0.201 0.000 1.078 5 Y CB 1.869 40.457 38.460 0.214 0.000 1.203 5 Y HN 0.824 nan 8.280 nan 0.000 0.453 6 D N 0.935 120.932 120.400 -0.672 0.000 2.348 6 D HA -0.063 4.595 4.640 0.031 0.000 0.216 6 D C -0.431 175.643 176.300 -0.376 0.000 0.970 6 D CA 0.885 54.622 54.000 -0.437 0.000 0.889 6 D CB 0.146 40.730 40.800 -0.361 0.000 0.912 6 D HN 0.389 nan 8.370 nan 0.000 0.524 7 D N -0.083 120.021 120.400 -0.494 0.000 2.330 7 D HA 0.035 4.693 4.640 0.031 0.000 0.249 7 D C 0.623 177.008 176.300 0.142 0.000 1.306 7 D CA -0.607 53.318 54.000 -0.125 0.000 0.956 7 D CB 1.499 42.220 40.800 -0.130 0.000 1.261 7 D HN -0.170 nan 8.370 nan 0.000 0.544 8 V N 4.763 124.748 119.914 0.118 0.000 2.688 8 V HA -0.190 3.949 4.120 0.031 0.000 0.256 8 V C 2.090 178.240 176.094 0.094 0.000 1.084 8 V CA 1.800 64.180 62.300 0.134 0.000 1.103 8 V CB -0.211 31.665 31.823 0.089 0.000 0.688 8 V HN 0.454 nan 8.190 nan 0.000 0.480 9 R N -0.168 120.373 120.500 0.067 0.000 2.127 9 R HA -0.156 4.202 4.340 0.031 0.000 0.238 9 R C 1.959 178.284 176.300 0.043 0.000 1.134 9 R CA 1.821 57.945 56.100 0.039 0.000 0.975 9 R CB -0.411 29.902 30.300 0.021 0.000 0.865 9 R HN 0.553 nan 8.270 nan 0.000 0.447 10 D N 0.713 121.168 120.400 0.092 0.000 2.117 10 D HA -0.145 4.513 4.640 0.031 0.000 0.198 10 D C 1.886 178.194 176.300 0.014 0.000 0.982 10 D CA 0.799 54.837 54.000 0.063 0.000 0.828 10 D CB -0.129 40.755 40.800 0.140 0.000 0.967 10 D HN 0.163 nan 8.370 nan 0.000 0.464 11 L N 0.744 121.982 121.223 0.026 0.000 2.056 11 L HA -0.171 4.187 4.340 0.031 0.000 0.207 11 L C 2.386 179.259 176.870 0.006 0.000 1.078 11 L CA 1.201 56.039 54.840 -0.004 0.000 0.749 11 L CB -0.115 41.938 42.059 -0.009 0.000 0.901 11 L HN -0.016 nan 8.230 nan 0.000 0.433 12 K N -0.211 120.192 120.400 0.005 0.000 2.063 12 K HA -0.222 4.116 4.320 0.031 0.000 0.208 12 K C 1.959 178.546 176.600 -0.023 0.000 1.048 12 K CA 1.557 57.838 56.287 -0.010 0.000 0.928 12 K CB -0.087 32.407 32.500 -0.009 0.000 0.713 12 K HN 0.390 nan 8.250 nan 0.000 0.442 13 A N 0.882 123.682 122.820 -0.033 0.000 1.930 13 A HA -0.094 4.245 4.320 0.031 0.000 0.217 13 A C 2.045 179.582 177.584 -0.078 0.000 1.175 13 A CA 1.233 53.230 52.037 -0.066 0.000 0.627 13 A CB -0.434 18.515 19.000 -0.084 0.000 0.815 13 A HN 0.324 nan 8.150 nan 0.000 0.443 14 I N -0.044 120.496 120.570 -0.050 0.000 2.202 14 I HA -0.211 3.977 4.170 0.031 0.000 0.242 14 I C 2.102 178.220 176.117 0.002 0.000 1.091 14 I CA 0.829 62.111 61.300 -0.030 0.000 1.368 14 I CB -0.204 37.814 38.000 0.029 0.000 1.058 14 I HN 0.225 nan 8.210 nan 0.000 0.410 15 I N 0.522 121.107 120.570 0.026 0.000 2.286 15 I HA -0.284 3.905 4.170 0.031 0.000 0.248 15 I C 2.515 178.639 176.117 0.011 0.000 1.115 15 I CA 1.617 62.945 61.300 0.045 0.000 1.392 15 I CB -1.326 36.696 38.000 0.037 0.000 1.065 15 I HN 0.383 nan 8.210 nan 0.000 0.418 16 Q N 0.405 120.193 119.800 -0.020 0.000 2.135 16 Q HA -0.170 4.188 4.340 0.031 0.000 0.204 16 Q C 2.393 178.363 176.000 -0.051 0.000 0.981 16 Q CA 2.027 57.808 55.803 -0.037 0.000 0.856 16 Q CB -0.190 28.517 28.738 -0.051 0.000 0.902 16 Q HN 0.569 nan 8.270 nan 0.000 0.425 17 A N 0.466 123.245 122.820 -0.069 0.000 1.897 17 A HA -0.086 4.253 4.320 0.031 0.000 0.215 17 A C 2.015 179.571 177.584 -0.046 0.000 1.181 17 A CA 0.758 52.743 52.037 -0.087 0.000 0.620 17 A CB -0.497 18.419 19.000 -0.140 0.000 0.821 17 A HN 0.271 nan 8.150 nan 0.000 0.443 18 L N -0.182 121.028 121.223 -0.021 0.000 2.083 18 L HA -0.176 4.183 4.340 0.031 0.000 0.209 18 L C 2.465 179.322 176.870 -0.022 0.000 1.083 18 L CA 1.349 56.181 54.840 -0.012 0.000 0.752 18 L CB -0.668 41.391 42.059 -0.001 0.000 0.899 18 L HN 0.623 nan 8.230 nan 0.000 0.433 19 L N -2.635 118.580 121.223 -0.014 0.000 2.362 19 L HA -0.074 4.285 4.340 0.031 0.000 0.219 19 L C 2.136 178.988 176.870 -0.030 0.000 1.134 19 L CA 1.493 56.321 54.840 -0.019 0.000 0.807 19 L CB -0.761 41.295 42.059 -0.004 0.000 0.927 19 L HN -0.034 nan 8.230 nan 0.000 0.447 20 K N -0.016 120.364 120.400 -0.034 0.000 2.296 20 K HA 0.140 4.479 4.320 0.031 0.000 0.200 20 K C 1.805 178.388 176.600 -0.030 0.000 1.048 20 K CA 0.817 57.078 56.287 -0.044 0.000 0.966 20 K CB -0.050 32.414 32.500 -0.060 0.000 0.754 20 K HN 0.348 nan 8.250 nan 0.000 0.466 21 L N -0.256 120.964 121.223 -0.004 0.000 2.286 21 L HA 0.026 4.384 4.340 0.031 0.000 0.203 21 L C 0.713 177.584 176.870 0.002 0.000 1.068 21 L CA 0.469 55.326 54.840 0.028 0.000 0.811 21 L CB 0.247 42.346 42.059 0.067 0.000 0.989 21 L HN -0.137 nan 8.230 nan 0.000 0.467 22 V N -5.708 114.185 119.914 -0.035 0.000 3.007 22 V HA 0.502 4.641 4.120 0.031 0.000 0.311 22 V C -0.144 175.897 176.094 -0.089 0.000 1.120 22 V CA -0.821 61.440 62.300 -0.065 0.000 0.980 22 V CB 1.841 33.601 31.823 -0.105 0.000 1.033 22 V HN -0.102 nan 8.190 nan 0.000 0.429 23 D N 0.726 121.071 120.400 -0.091 0.000 2.289 23 D HA 0.171 4.829 4.640 0.031 0.000 0.207 23 D C 0.379 176.588 176.300 -0.153 0.000 0.966 23 D CA 1.072 55.018 54.000 -0.090 0.000 0.868 23 D CB 0.612 41.373 40.800 -0.064 0.000 0.943 23 D HN 0.840 nan 8.370 nan 0.000 0.514 24 E N -0.593 119.471 120.200 -0.227 0.000 2.340 24 E HA 0.720 5.088 4.350 0.031 0.000 0.273 24 E C -1.071 175.217 176.600 -0.521 0.000 0.891 24 E CA -0.839 55.336 56.400 -0.376 0.000 0.757 24 E CB 2.955 32.496 29.700 -0.266 0.000 1.231 24 E HN -0.022 nan 8.360 nan 0.000 0.439 25 A N 1.442 123.706 122.820 -0.927 0.000 2.583 25 A HA 0.787 5.125 4.320 0.031 0.000 0.289 25 A C -2.033 175.016 177.584 -0.891 0.000 1.151 25 A CA -0.660 50.860 52.037 -0.861 0.000 0.695 25 A CB 1.418 19.899 19.000 -0.865 0.000 1.290 25 A HN 0.403 nan 8.150 nan 0.000 0.419 26 L N -0.029 120.891 121.223 -0.505 0.000 2.406 26 L HA 0.742 5.101 4.340 0.031 0.000 0.272 26 L C -1.803 175.002 176.870 -0.109 0.000 0.980 26 L CA -0.211 54.485 54.840 -0.240 0.000 0.831 26 L CB 0.984 42.969 42.059 -0.123 0.000 1.253 26 L HN 0.558 nan 8.230 nan 0.000 0.406 27 F N 3.559 123.580 119.950 0.118 0.000 2.421 27 F HA 0.269 4.806 4.527 0.017 0.000 0.358 27 F C 0.483 176.282 175.800 -0.002 0.000 1.115 27 F CA -0.351 57.698 58.000 0.082 0.000 1.160 27 F CB 0.945 39.997 39.000 0.088 0.000 1.123 27 F HN 0.499 nan 8.300 nan 0.000 0.508 28 D N 5.986 126.496 120.400 0.184 0.000 2.411 28 D HA 0.231 4.890 4.640 0.031 0.000 0.225 28 D C -0.293 176.026 176.300 0.032 0.000 1.156 28 D CA -0.149 53.892 54.000 0.067 0.000 0.874 28 D CB 0.458 41.297 40.800 0.065 0.000 1.034 28 D HN 0.344 nan 8.370 nan 0.000 0.502 29 I N 4.384 124.885 120.570 -0.115 0.000 2.281 29 I HA 0.167 4.356 4.170 0.031 0.000 0.293 29 I C 0.856 176.976 176.117 0.006 0.000 1.085 29 I CA -0.347 60.877 61.300 -0.126 0.000 1.257 29 I CB 0.465 38.189 38.000 -0.461 0.000 1.430 29 I HN -0.001 nan 8.210 nan 0.000 0.489 30 K N 6.784 127.249 120.400 0.109 0.000 2.211 30 K HA 0.429 4.767 4.320 0.031 0.000 0.237 30 K C -1.831 174.899 176.600 0.217 0.000 1.002 30 K CA -1.631 54.735 56.287 0.133 0.000 0.885 30 K CB 1.253 33.814 32.500 0.101 0.000 1.136 30 K HN 0.048 nan 8.250 nan 0.000 0.448 31 P HA -0.201 nan 4.420 nan 0.000 0.219 31 P C 0.442 177.904 177.300 0.271 0.000 1.146 31 P CA 1.257 64.489 63.100 0.220 0.000 0.808 31 P CB 0.262 32.039 31.700 0.129 0.000 0.779 32 E N -0.928 119.361 120.200 0.147 0.000 2.474 32 E HA 0.270 4.639 4.350 0.031 0.000 0.194 32 E C 1.077 177.624 176.600 -0.088 0.000 1.041 32 E CA 0.511 56.939 56.400 0.047 0.000 0.874 32 E CB -0.074 29.647 29.700 0.034 0.000 0.914 32 E HN 0.154 nan 8.360 nan 0.000 0.498 33 G N 0.552 109.319 108.800 -0.056 0.000 2.359 33 G HA2 0.266 4.244 3.960 0.031 0.000 0.293 33 G HA3 0.266 4.244 3.960 0.031 0.000 0.293 33 G C -1.576 173.356 174.900 0.053 0.000 1.300 33 G CA -0.876 44.102 45.100 -0.204 0.000 0.888 33 G HN 0.042 nan 8.290 nan 0.000 0.541 34 I N 0.664 121.276 120.570 0.071 0.000 2.412 34 I HA 0.504 4.693 4.170 0.031 0.000 0.296 34 I C 0.052 176.246 176.117 0.129 0.000 0.987 34 I CA -0.611 60.755 61.300 0.110 0.000 1.180 34 I CB 1.941 39.986 38.000 0.075 0.000 1.340 34 I HN 0.426 nan 8.210 nan 0.000 0.455 35 Q N 5.680 125.569 119.800 0.148 0.000 2.397 35 Q HA 0.760 5.118 4.340 0.031 0.000 0.275 35 Q C -1.427 174.681 176.000 0.180 0.000 1.090 35 Q CA -0.871 55.017 55.803 0.141 0.000 0.809 35 Q CB 3.698 32.488 28.738 0.087 0.000 1.362 35 Q HN 0.517 nan 8.270 nan 0.000 0.431 36 L N 0.980 122.288 121.223 0.143 0.000 2.482 36 L HA 0.710 5.068 4.340 0.031 0.000 0.263 36 L C -1.897 174.985 176.870 0.020 0.000 0.957 36 L CA -0.765 54.116 54.840 0.068 0.000 0.836 36 L CB 2.197 44.276 42.059 0.033 0.000 1.324 36 L HN 0.470 nan 8.230 nan 0.000 0.406 37 V N 3.226 123.124 119.914 -0.026 0.000 2.760 37 V HA 0.932 5.070 4.120 0.031 0.000 0.309 37 V C -0.509 175.546 176.094 -0.064 0.000 1.077 37 V CA -0.212 62.071 62.300 -0.029 0.000 0.910 37 V CB 1.720 33.528 31.823 -0.026 0.000 1.008 37 V HN 0.891 nan 8.190 nan 0.000 0.424 38 A N 4.951 127.740 122.820 -0.052 0.000 2.398 38 A HA 0.915 5.254 4.320 0.031 0.000 0.301 38 A C -1.276 176.292 177.584 -0.027 0.000 1.041 38 A CA -0.447 51.551 52.037 -0.064 0.000 0.711 38 A CB 1.475 20.424 19.000 -0.084 0.000 1.240 38 A HN 0.884 nan 8.150 nan 0.000 0.420 39 I N 2.106 122.660 120.570 -0.027 0.000 2.608 39 I HA 0.419 4.608 4.170 0.031 0.000 0.295 39 I C -0.735 175.427 176.117 0.075 0.000 1.049 39 I CA -0.754 60.548 61.300 0.005 0.000 1.063 39 I CB 1.899 39.849 38.000 -0.083 0.000 1.248 39 I HN 0.906 nan 8.210 nan 0.000 0.424 40 D N 5.551 126.024 120.400 0.122 0.000 2.371 40 D HA 0.017 4.675 4.640 0.031 0.000 0.242 40 D C 0.756 177.160 176.300 0.174 0.000 1.218 40 D CA -0.301 53.781 54.000 0.136 0.000 0.945 40 D CB 0.791 41.693 40.800 0.170 0.000 1.137 40 D HN 0.421 nan 8.370 nan 0.000 0.464 41 K N 0.590 121.045 120.400 0.092 0.000 2.044 41 K HA -0.152 4.186 4.320 0.031 0.000 0.210 41 K C 1.860 178.415 176.600 -0.075 0.000 1.049 41 K CA 1.972 58.270 56.287 0.019 0.000 0.927 41 K CB -0.798 31.697 32.500 -0.008 0.000 0.713 41 K HN 0.511 nan 8.250 nan 0.000 0.443 42 A N -0.380 122.446 122.820 0.009 0.000 2.209 42 A HA -0.042 4.296 4.320 0.031 0.000 0.212 42 A C -0.268 177.341 177.584 0.042 0.000 1.158 42 A CA 1.071 53.100 52.037 -0.013 0.000 0.742 42 A CB -0.889 18.151 19.000 0.066 0.000 0.790 42 A HN 0.680 nan 8.150 nan 0.000 0.472 43 H N -2.087 116.995 119.070 0.020 0.000 2.770 43 H HA -0.142 4.436 4.556 0.037 0.000 0.309 43 H C 0.542 175.858 175.328 -0.020 0.000 1.206 43 H CA 0.209 56.256 56.048 -0.001 0.000 1.147 43 H CB -1.021 28.736 29.762 -0.008 0.000 1.422 43 H HN 0.446 nan 8.280 nan 0.000 0.420 44 I N -0.358 120.266 120.570 0.090 0.000 3.526 44 I HA 0.029 4.217 4.170 0.031 0.000 0.294 44 I C 1.280 177.349 176.117 -0.079 0.000 1.229 44 I CA 1.092 62.372 61.300 -0.033 0.000 1.408 44 I CB 0.331 38.260 38.000 -0.119 0.000 1.127 44 I HN 0.276 nan 8.210 nan 0.000 0.439 45 S N 1.091 116.798 115.700 0.012 0.000 2.546 45 S HA 0.759 5.248 4.470 0.031 0.000 0.274 45 S C -0.970 173.627 174.600 -0.005 0.000 1.121 45 S CA -0.653 57.520 58.200 -0.044 0.000 0.887 45 S CB 2.840 66.144 63.200 0.174 0.000 1.094 45 S HN 0.131 nan 8.310 nan 0.000 0.474 46 L N 1.836 122.990 121.223 -0.115 0.000 2.465 46 L HA 0.772 5.131 4.340 0.031 0.000 0.257 46 L C -2.104 174.783 176.870 0.028 0.000 0.988 46 L CA -1.044 53.777 54.840 -0.032 0.000 0.827 46 L CB 1.695 43.711 42.059 -0.072 0.000 1.397 46 L HN 0.898 nan 8.230 nan 0.000 0.410 47 I N 3.515 124.137 120.570 0.087 0.000 2.498 47 I HA 0.457 4.646 4.170 0.031 0.000 0.290 47 I C -0.941 175.218 176.117 0.070 0.000 1.032 47 I CA -0.569 60.814 61.300 0.138 0.000 1.073 47 I CB 2.043 40.132 38.000 0.148 0.000 1.251 47 I HN 0.544 nan 8.210 nan 0.000 0.426 48 K N 7.458 127.906 120.400 0.080 0.000 2.324 48 K HA 0.717 5.056 4.320 0.031 0.000 0.253 48 K C -1.619 175.032 176.600 0.085 0.000 0.932 48 K CA -0.515 55.809 56.287 0.061 0.000 0.799 48 K CB 1.814 34.340 32.500 0.044 0.000 1.154 48 K HN 0.556 nan 8.250 nan 0.000 0.425 49 I N 2.955 123.578 120.570 0.087 0.000 2.509 49 I HA 0.302 4.490 4.170 0.031 0.000 0.293 49 I C -0.922 175.256 176.117 0.102 0.000 1.020 49 I CA -0.780 60.584 61.300 0.107 0.000 1.088 49 I CB 2.229 40.320 38.000 0.152 0.000 1.267 49 I HN 0.630 nan 8.210 nan 0.000 0.430 50 E N 7.173 127.422 120.200 0.081 0.000 2.283 50 E HA 0.499 4.867 4.350 0.031 0.000 0.258 50 E C -1.360 175.269 176.600 0.048 0.000 0.893 50 E CA -0.484 55.956 56.400 0.066 0.000 0.798 50 E CB 2.372 32.102 29.700 0.050 0.000 1.242 50 E HN 0.435 nan 8.360 nan 0.000 0.414 51 L N 4.564 125.824 121.223 0.062 0.000 2.384 51 L HA 0.422 4.781 4.340 0.031 0.000 0.261 51 L C -2.414 174.516 176.870 0.099 0.000 1.024 51 L CA -2.184 52.686 54.840 0.050 0.000 0.899 51 L CB 0.668 42.788 42.059 0.103 0.000 1.243 51 L HN 0.227 nan 8.230 nan 0.000 0.449 52 P HA 0.083 nan 4.420 nan 0.000 0.272 52 P C 0.392 177.665 177.300 -0.044 0.000 1.240 52 P CA -0.537 62.544 63.100 -0.033 0.000 0.791 52 P CB 0.717 32.401 31.700 -0.027 0.000 0.978 53 K N 0.796 121.044 120.400 -0.254 0.000 2.147 53 K HA -0.186 4.152 4.320 0.031 0.000 0.205 53 K C 1.091 177.709 176.600 0.030 0.000 1.049 53 K CA 1.655 57.700 56.287 -0.403 0.000 0.936 53 K CB -0.587 31.657 32.500 -0.425 0.000 0.722 53 K HN 0.196 nan 8.250 nan 0.000 0.446 54 E N 1.316 121.523 120.200 0.011 0.000 2.331 54 E HA -0.147 4.221 4.350 0.031 0.000 0.199 54 E C 1.818 178.439 176.600 0.035 0.000 1.008 54 E CA 1.492 57.915 56.400 0.038 0.000 0.843 54 E CB -0.261 29.448 29.700 0.014 0.000 0.761 54 E HN 0.660 nan 8.360 nan 0.000 0.507 55 M N -1.474 118.120 119.600 -0.010 0.000 2.495 55 M HA 0.231 4.729 4.480 0.031 0.000 0.237 55 M C -0.504 175.691 176.300 -0.175 0.000 1.131 55 M CA 0.295 55.520 55.300 -0.126 0.000 1.032 55 M CB 0.392 32.854 32.600 -0.229 0.000 1.513 55 M HN -0.226 nan 8.290 nan 0.000 0.488 56 F N 1.284 121.314 119.950 0.134 0.000 2.425 56 F HA 0.410 4.949 4.527 0.020 0.000 0.331 56 F C 1.386 177.259 175.800 0.122 0.000 1.085 56 F CA -0.864 57.263 58.000 0.212 0.000 1.028 56 F CB 1.303 40.467 39.000 0.274 0.000 1.177 56 F HN -0.065 nan 8.300 nan 0.000 0.487 57 K N 0.606 121.159 120.400 0.255 0.000 2.057 57 K HA -0.054 4.284 4.320 0.031 0.000 0.207 57 K C -0.347 176.361 176.600 0.181 0.000 1.049 57 K CA 1.557 57.930 56.287 0.145 0.000 0.931 57 K CB 0.167 32.715 32.500 0.081 0.000 0.714 57 K HN 0.695 nan 8.250 nan 0.000 0.440 58 E N -1.252 119.087 120.200 0.231 0.000 2.292 58 E HA 0.205 4.574 4.350 0.031 0.000 0.272 58 E C -1.965 174.773 176.600 0.229 0.000 0.881 58 E CA -0.786 55.734 56.400 0.201 0.000 0.754 58 E CB 1.971 31.765 29.700 0.157 0.000 1.201 58 E HN 0.073 nan 8.360 nan 0.000 0.425 59 Y N 2.286 122.623 120.300 0.062 0.000 2.325 59 Y HA 0.200 4.772 4.550 0.038 0.000 0.336 59 Y C -1.759 174.148 175.900 0.011 0.000 1.130 59 Y CA -0.650 57.430 58.100 -0.033 0.000 1.264 59 Y CB 1.049 39.488 38.460 -0.034 0.000 1.128 59 Y HN 0.411 nan 8.280 nan 0.000 0.469 60 D N 5.236 125.528 120.400 -0.180 0.000 2.420 60 D HA 0.436 5.094 4.640 0.031 0.000 0.255 60 D C -1.658 174.536 176.300 -0.176 0.000 1.185 60 D CA -0.075 53.879 54.000 -0.077 0.000 0.904 60 D CB 1.429 42.241 40.800 0.020 0.000 1.102 60 D HN 0.239 nan 8.370 nan 0.000 0.534 61 V N 7.292 127.100 119.914 -0.176 0.000 2.380 61 V HA 0.263 4.402 4.120 0.031 0.000 0.272 61 V C -1.379 174.711 176.094 -0.007 0.000 1.011 61 V CA -1.040 61.179 62.300 -0.136 0.000 0.826 61 V CB 1.699 33.364 31.823 -0.263 0.000 1.040 61 V HN 0.419 nan 8.190 nan 0.000 0.441 62 P HA 0.051 nan 4.420 nan 0.000 0.225 62 P C 0.247 177.567 177.300 0.034 0.000 1.156 62 P CA 0.736 63.847 63.100 0.018 0.000 0.787 62 P CB 1.005 32.706 31.700 0.002 0.000 0.802 63 E N 0.213 120.438 120.200 0.041 0.000 2.272 63 E HA 0.183 4.552 4.350 0.031 0.000 0.269 63 E C -0.356 176.323 176.600 0.132 0.000 0.877 63 E CA -0.822 55.617 56.400 0.065 0.000 0.755 63 E CB 2.043 31.766 29.700 0.038 0.000 1.192 63 E HN 0.194 nan 8.360 nan 0.000 0.422 64 E N 2.826 123.108 120.200 0.137 0.000 2.408 64 E HA 0.366 4.735 4.350 0.031 0.000 0.259 64 E C -0.550 176.233 176.600 0.305 0.000 1.110 64 E CA -0.382 56.128 56.400 0.183 0.000 0.929 64 E CB 0.554 30.326 29.700 0.119 0.000 0.971 64 E HN 0.398 nan 8.360 nan 0.000 0.438 65 F N -1.870 118.111 119.950 0.051 0.000 2.703 65 F HA 0.495 5.045 4.527 0.039 0.000 0.308 65 F C -1.683 174.188 175.800 0.118 0.000 1.126 65 F CA -1.326 56.713 58.000 0.064 0.000 0.959 65 F CB 1.539 40.559 39.000 0.033 0.000 1.297 65 F HN 0.221 nan 8.300 nan 0.000 0.441 66 K N 3.143 123.624 120.400 0.136 0.000 2.240 66 K HA 0.423 4.761 4.320 0.031 0.000 0.271 66 K C -1.817 174.925 176.600 0.236 0.000 1.018 66 K CA -0.662 55.670 56.287 0.075 0.000 0.874 66 K CB 2.165 34.734 32.500 0.115 0.000 1.098 66 K HN 0.601 nan 8.250 nan 0.000 0.458 67 F N 2.503 122.446 119.950 -0.013 0.000 2.325 67 F HA 0.406 4.951 4.527 0.029 0.000 0.369 67 F C -0.050 175.909 175.800 0.264 0.000 1.095 67 F CA -1.388 56.712 58.000 0.167 0.000 1.082 67 F CB 0.729 39.805 39.000 0.126 0.000 1.289 67 F HN 0.579 nan 8.300 nan 0.000 0.462 68 G N 6.168 115.165 108.800 0.328 0.000 2.356 68 G HA2 0.526 4.504 3.960 0.031 0.000 0.298 68 G HA3 0.526 4.504 3.960 0.031 0.000 0.298 68 G C -1.543 173.364 174.900 0.011 0.000 1.145 68 G CA -0.443 44.681 45.100 0.039 0.000 0.850 68 G HN 0.698 nan 8.290 nan 0.000 0.487 69 F N 0.159 119.928 119.950 -0.301 0.000 2.686 69 F HA 0.556 5.097 4.527 0.023 0.000 0.311 69 F C -0.941 174.760 175.800 -0.165 0.000 1.128 69 F CA -1.735 56.106 58.000 -0.265 0.000 0.946 69 F CB 1.736 40.430 39.000 -0.510 0.000 1.336 69 F HN 0.401 nan 8.300 nan 0.000 0.457 70 N N 1.191 119.944 118.700 0.089 0.000 2.422 70 N HA 0.145 4.903 4.740 0.031 0.000 0.266 70 N C 0.859 176.492 175.510 0.205 0.000 1.007 70 N CA 0.458 53.523 53.050 0.024 0.000 0.941 70 N CB 1.967 40.487 38.487 0.055 0.000 1.115 70 N HN 0.969 nan 8.380 nan 0.000 0.492 71 T N 1.697 116.282 114.554 0.051 0.000 2.746 71 T HA -0.192 4.176 4.350 0.031 0.000 0.267 71 T C 1.446 176.227 174.700 0.135 0.000 1.039 71 T CA 1.282 63.479 62.100 0.162 0.000 1.142 71 T CB -0.118 68.763 68.868 0.021 0.000 0.866 71 T HN 0.583 nan 8.240 nan 0.000 0.444 72 Q N -0.569 119.286 119.800 0.091 0.000 2.172 72 Q HA -0.011 4.347 4.340 0.031 0.000 0.200 72 Q C 2.031 178.089 176.000 0.097 0.000 0.964 72 Q CA 1.203 57.049 55.803 0.071 0.000 0.855 72 Q CB -0.322 28.447 28.738 0.052 0.000 0.918 72 Q HN 0.698 nan 8.270 nan 0.000 0.444 73 Y N 0.753 121.071 120.300 0.028 0.000 2.145 73 Y HA -0.247 4.320 4.550 0.029 0.000 0.286 73 Y C 2.052 177.950 175.900 -0.004 0.000 1.145 73 Y CA 1.429 59.542 58.100 0.022 0.000 1.148 73 Y CB 0.052 38.541 38.460 0.048 0.000 0.981 73 Y HN 0.057 nan 8.280 nan 0.000 0.507 74 M N -0.829 118.836 119.600 0.110 0.000 2.175 74 M HA -0.170 4.329 4.480 0.031 0.000 0.264 74 M C 2.561 178.788 176.300 -0.120 0.000 1.063 74 M CA 1.701 56.975 55.300 -0.043 0.000 1.119 74 M CB -1.521 31.083 32.600 0.006 0.000 1.377 74 M HN 0.384 nan 8.290 nan 0.000 0.415 75 S N 0.462 116.133 115.700 -0.049 0.000 2.356 75 S HA -0.141 4.347 4.470 0.031 0.000 0.223 75 S C 1.984 176.517 174.600 -0.110 0.000 1.032 75 S CA 1.165 59.329 58.200 -0.061 0.000 1.005 75 S CB 0.047 63.233 63.200 -0.023 0.000 0.867 75 S HN 0.277 nan 8.310 nan 0.000 0.449 76 K N 1.124 121.439 120.400 -0.142 0.000 2.097 76 K HA 0.076 4.414 4.320 0.031 0.000 0.206 76 K C 2.142 178.591 176.600 -0.252 0.000 1.049 76 K CA 0.847 57.034 56.287 -0.167 0.000 0.933 76 K CB -0.847 31.555 32.500 -0.164 0.000 0.717 76 K HN 0.442 nan 8.250 nan 0.000 0.442 77 L N 0.493 121.465 121.223 -0.419 0.000 2.046 77 L HA -0.145 4.214 4.340 0.031 0.000 0.208 77 L C 2.181 178.798 176.870 -0.422 0.000 1.077 77 L CA 1.046 55.512 54.840 -0.625 0.000 0.747 77 L CB -0.313 41.213 42.059 -0.888 0.000 0.896 77 L HN 0.106 nan 8.230 nan 0.000 0.432 78 L N -0.756 120.309 121.223 -0.263 0.000 2.554 78 L HA -0.091 4.268 4.340 0.031 0.000 0.226 78 L C 2.364 179.195 176.870 -0.064 0.000 1.137 78 L CA 0.178 54.938 54.840 -0.133 0.000 0.863 78 L CB -0.336 41.665 42.059 -0.097 0.000 0.985 78 L HN 0.212 nan 8.230 nan 0.000 0.451 79 K N 1.642 121.998 120.400 -0.074 0.000 2.107 79 K HA -0.198 4.141 4.320 0.031 0.000 0.211 79 K C 1.244 177.838 176.600 -0.010 0.000 1.049 79 K CA 1.673 57.936 56.287 -0.039 0.000 0.927 79 K CB -0.052 32.422 32.500 -0.044 0.000 0.714 79 K HN 0.297 nan 8.250 nan 0.000 0.452 80 A N -0.138 122.690 122.820 0.012 0.000 3.202 80 A HA 0.484 4.823 4.320 0.031 0.000 0.258 80 A C -0.159 177.449 177.584 0.040 0.000 1.572 80 A CA 0.202 52.257 52.037 0.030 0.000 1.241 80 A CB 0.047 19.076 19.000 0.049 0.000 1.127 80 A HN 0.315 nan 8.150 nan 0.000 0.648 81 A N 0.784 123.619 122.820 0.026 0.000 3.308 81 A HA 0.470 4.809 4.320 0.031 0.000 0.275 81 A C 1.044 178.638 177.584 0.018 0.000 0.950 81 A CA -0.122 51.934 52.037 0.031 0.000 0.987 81 A CB 0.002 19.026 19.000 0.039 0.000 1.146 81 A HN 0.406 nan 8.150 nan 0.000 0.488 82 K N 0.853 121.261 120.400 0.013 0.000 2.097 82 K HA -0.014 4.325 4.320 0.031 0.000 0.206 82 K C 0.762 177.365 176.600 0.005 0.000 1.049 82 K CA 1.474 57.764 56.287 0.006 0.000 0.933 82 K CB -0.086 32.416 32.500 0.004 0.000 0.717 82 K HN 0.605 nan 8.250 nan 0.000 0.442 83 R N 0.761 121.266 120.500 0.007 0.000 2.573 83 R HA 0.182 4.540 4.340 0.031 0.000 0.272 83 R C -0.551 175.751 176.300 0.003 0.000 1.009 83 R CA -0.831 55.271 56.100 0.003 0.000 1.059 83 R CB 0.848 31.149 30.300 0.002 0.000 1.112 83 R HN 0.018 nan 8.270 nan 0.000 0.517 84 K N 2.455 122.852 120.400 -0.005 0.000 2.382 84 K HA -0.023 4.315 4.320 0.031 0.000 0.286 84 K C -0.748 175.844 176.600 -0.013 0.000 1.062 84 K CA 0.608 56.887 56.287 -0.013 0.000 1.000 84 K CB 0.454 32.938 32.500 -0.026 0.000 0.954 84 K HN 0.404 nan 8.250 nan 0.000 0.470 85 E N 3.426 123.622 120.200 -0.006 0.000 2.413 85 E HA 0.161 4.529 4.350 0.031 0.000 0.277 85 E C -1.005 175.596 176.600 0.002 0.000 0.958 85 E CA -0.806 55.593 56.400 -0.001 0.000 0.779 85 E CB 1.482 31.191 29.700 0.016 0.000 1.278 85 E HN 0.620 nan 8.360 nan 0.000 0.456 86 E N 0.932 121.133 120.200 0.002 0.000 2.390 86 E HA 0.363 4.731 4.350 0.031 0.000 0.261 86 E C -0.246 176.387 176.600 0.055 0.000 1.076 86 E CA -0.114 56.294 56.400 0.014 0.000 0.905 86 E CB 1.293 31.001 29.700 0.012 0.000 0.984 86 E HN 0.297 nan 8.360 nan 0.000 0.427 87 I N 2.729 123.355 120.570 0.092 0.000 2.498 87 I HA 0.358 4.546 4.170 0.031 0.000 0.290 87 I C -1.278 174.887 176.117 0.079 0.000 1.032 87 I CA -0.686 60.674 61.300 0.100 0.000 1.073 87 I CB 0.973 39.049 38.000 0.128 0.000 1.251 87 I HN 0.437 nan 8.210 nan 0.000 0.426 88 I N 7.945 128.537 120.570 0.036 0.000 2.404 88 I HA 0.449 4.638 4.170 0.031 0.000 0.293 88 I C -0.719 175.366 176.117 -0.052 0.000 0.992 88 I CA -0.605 60.672 61.300 -0.038 0.000 1.149 88 I CB 1.883 39.864 38.000 -0.031 0.000 1.315 88 I HN 0.407 nan 8.210 nan 0.000 0.446 89 I N 5.272 125.763 120.570 -0.132 0.000 2.436 89 I HA 0.361 4.549 4.170 0.031 0.000 0.289 89 I C -0.903 175.135 176.117 -0.132 0.000 1.010 89 I CA -0.371 60.866 61.300 -0.104 0.000 1.098 89 I CB 1.827 39.761 38.000 -0.110 0.000 1.266 89 I HN 0.537 nan 8.210 nan 0.000 0.434 90 D N 5.864 126.223 120.400 -0.069 0.000 2.863 90 D HA 0.647 5.306 4.640 0.031 0.000 0.245 90 D C -1.545 174.700 176.300 -0.093 0.000 1.211 90 D CA -0.315 53.666 54.000 -0.032 0.000 0.888 90 D CB 2.588 43.434 40.800 0.076 0.000 1.483 90 D HN 0.615 nan 8.370 nan 0.000 0.533 91 A N 3.287 126.008 122.820 -0.165 0.000 2.385 91 A HA 0.418 4.756 4.320 0.031 0.000 0.290 91 A C -0.218 177.172 177.584 -0.325 0.000 1.094 91 A CA -0.595 51.261 52.037 -0.302 0.000 0.729 91 A CB 1.257 19.929 19.000 -0.546 0.000 1.194 91 A HN 0.461 nan 8.150 nan 0.000 0.442 92 D N 0.923 121.184 120.400 -0.233 0.000 2.389 92 D HA 0.123 4.782 4.640 0.031 0.000 0.206 92 D C 0.579 176.763 176.300 -0.192 0.000 1.055 92 D CA 1.362 55.250 54.000 -0.188 0.000 0.856 92 D CB 0.667 41.397 40.800 -0.118 0.000 0.957 92 D HN 0.635 nan 8.370 nan 0.000 0.509 93 S N -1.034 114.533 115.700 -0.222 0.000 2.579 93 S HA 0.472 4.960 4.470 0.031 0.000 0.272 93 S C -2.405 172.067 174.600 -0.213 0.000 1.141 93 S CA -1.071 57.025 58.200 -0.173 0.000 0.843 93 S CB 2.407 65.546 63.200 -0.102 0.000 1.122 93 S HN -0.350 nan 8.310 nan 0.000 0.468 94 P HA -0.112 nan 4.420 nan 0.000 0.215 94 P C 1.261 178.564 177.300 0.005 0.000 1.157 94 P CA 1.272 64.344 63.100 -0.047 0.000 0.874 94 P CB 0.011 31.724 31.700 0.023 0.000 0.790 95 E N -0.679 119.518 120.200 -0.006 0.000 2.171 95 E HA -0.090 4.278 4.350 0.031 0.000 0.197 95 E C 0.477 177.088 176.600 0.020 0.000 0.997 95 E CA 1.060 57.471 56.400 0.018 0.000 0.810 95 E CB -0.233 29.469 29.700 0.004 0.000 0.738 95 E HN 0.181 nan 8.360 nan 0.000 0.467 96 V N 0.275 120.171 119.914 -0.030 0.000 3.012 96 V HA 0.270 4.408 4.120 0.031 0.000 0.307 96 V C -0.532 175.493 176.094 -0.115 0.000 1.166 96 V CA -0.884 61.396 62.300 -0.033 0.000 0.974 96 V CB 2.624 34.439 31.823 -0.012 0.000 1.040 96 V HN -0.212 nan 8.190 nan 0.000 0.428 97 V N 2.689 122.511 119.914 -0.153 0.000 2.487 97 V HA 0.496 4.635 4.120 0.031 0.000 0.298 97 V C -0.216 175.815 176.094 -0.106 0.000 1.028 97 V CA -0.868 61.288 62.300 -0.240 0.000 0.860 97 V CB 1.817 33.261 31.823 -0.632 0.000 0.991 97 V HN 0.881 nan 8.190 nan 0.000 0.427 98 K N 5.415 125.774 120.400 -0.068 0.000 2.234 98 K HA 0.648 4.986 4.320 0.031 0.000 0.277 98 K C -1.294 175.320 176.600 0.023 0.000 1.038 98 K CA -0.480 55.808 56.287 0.003 0.000 0.888 98 K CB 0.771 33.270 32.500 -0.001 0.000 1.091 98 K HN 0.645 nan 8.250 nan 0.000 0.467 99 L N 3.918 125.202 121.223 0.101 0.000 2.296 99 L HA 0.375 4.733 4.340 0.031 0.000 0.286 99 L C -0.437 176.532 176.870 0.164 0.000 1.023 99 L CA -0.769 54.150 54.840 0.133 0.000 0.812 99 L CB 2.019 44.191 42.059 0.189 0.000 1.223 99 L HN 0.661 nan 8.230 nan 0.000 0.421 100 T N 4.348 118.962 114.554 0.101 0.000 2.792 100 T HA 0.547 4.915 4.350 0.031 0.000 0.280 100 T C -0.198 174.554 174.700 0.088 0.000 0.990 100 T CA -0.443 61.698 62.100 0.070 0.000 0.960 100 T CB 1.292 70.179 68.868 0.032 0.000 0.939 100 T HN 0.287 nan 8.240 nan 0.000 0.439 101 L N 3.338 124.618 121.223 0.095 0.000 2.295 101 L HA 0.549 4.908 4.340 0.031 0.000 0.285 101 L C 0.987 177.885 176.870 0.048 0.000 1.035 101 L CA -0.656 54.243 54.840 0.097 0.000 0.806 101 L CB 1.473 43.624 42.059 0.153 0.000 1.214 101 L HN 0.726 nan 8.230 nan 0.000 0.426 102 S N 2.071 117.794 115.700 0.040 0.000 2.690 102 S HA 0.827 5.316 4.470 0.031 0.000 0.285 102 S C 0.562 175.172 174.600 0.017 0.000 1.135 102 S CA 0.082 58.295 58.200 0.022 0.000 1.020 102 S CB 1.570 64.782 63.200 0.019 0.000 1.159 102 S HN 1.017 nan 8.310 nan 0.000 0.534 103 G N 0.692 109.497 108.800 0.009 0.000 2.581 103 G HA2 0.140 4.118 3.960 0.031 0.000 0.289 103 G HA3 0.140 4.118 3.960 0.031 0.000 0.289 103 G C 0.679 175.584 174.900 0.007 0.000 1.303 103 G CA 0.544 45.647 45.100 0.006 0.000 0.931 103 G HN 2.334 nan 8.290 nan 0.000 0.555 104 A N -2.040 120.784 122.820 0.007 0.000 2.471 104 A HA 0.016 4.354 4.320 0.031 0.000 0.300 104 A C 1.255 178.842 177.584 0.006 0.000 1.454 104 A CA 1.538 53.580 52.037 0.009 0.000 0.861 104 A CB -1.252 17.757 19.000 0.016 0.000 1.006 104 A HN 2.324 nan 8.150 nan 0.000 0.400 105 L N -0.637 120.586 121.223 -0.000 0.000 4.301 105 L HA -0.216 4.143 4.340 0.031 0.000 0.563 105 L C 0.912 177.772 176.870 -0.017 0.000 1.000 105 L CA 1.562 56.398 54.840 -0.008 0.000 0.787 105 L CB -1.675 40.378 42.059 -0.010 0.000 0.567 105 L HN 0.926 nan 8.230 nan 0.000 1.010 106 N N 3.280 121.968 118.700 -0.020 0.000 2.240 106 N HA -0.213 4.546 4.740 0.031 0.000 0.360 106 N C 0.266 175.729 175.510 -0.080 0.000 1.163 106 N CA 1.143 54.170 53.050 -0.038 0.000 0.713 106 N CB 0.107 38.572 38.487 -0.037 0.000 0.996 106 N HN 0.473 nan 8.380 nan 0.000 0.554 107 R N 1.727 122.164 120.500 -0.105 0.000 2.561 107 R HA 0.573 4.932 4.340 0.031 0.000 0.297 107 R C -0.986 175.119 176.300 -0.324 0.000 0.969 107 R CA -0.777 55.165 56.100 -0.264 0.000 0.879 107 R CB 1.680 31.841 30.300 -0.232 0.000 1.178 107 R HN 0.154 nan 8.270 nan 0.000 0.445 108 V N 4.616 124.246 119.914 -0.473 0.000 2.487 108 V HA 0.543 4.681 4.120 0.031 0.000 0.298 108 V C -1.020 174.804 176.094 -0.451 0.000 1.028 108 V CA -0.710 61.408 62.300 -0.303 0.000 0.860 108 V CB 1.480 33.210 31.823 -0.154 0.000 0.991 108 V HN 0.563 nan 8.190 nan 0.000 0.427 109 F N 2.734 122.699 119.950 0.026 0.000 2.507 109 F HA 0.530 5.076 4.527 0.032 0.000 0.325 109 F C 0.449 176.280 175.800 0.051 0.000 1.116 109 F CA -0.750 57.277 58.000 0.045 0.000 0.930 109 F CB 1.855 40.889 39.000 0.056 0.000 1.146 109 F HN 0.357 nan 8.300 nan 0.000 0.447 110 N N 2.922 121.763 118.700 0.234 0.000 2.527 110 N HA 0.299 5.058 4.740 0.031 0.000 0.236 110 N C -1.102 174.522 175.510 0.189 0.000 0.999 110 N CA -0.174 52.965 53.050 0.150 0.000 0.935 110 N CB 1.928 40.468 38.487 0.089 0.000 1.132 110 N HN 0.232 nan 8.380 nan 0.000 0.511 111 V N 2.818 122.842 119.914 0.184 0.000 2.383 111 V HA 0.187 4.325 4.120 0.031 0.000 0.275 111 V C 0.627 176.830 176.094 0.182 0.000 1.036 111 V CA -0.922 61.526 62.300 0.247 0.000 0.889 111 V CB 0.844 32.881 31.823 0.356 0.000 0.985 111 V HN 0.477 nan 8.190 nan 0.000 0.459 112 N N 3.835 122.628 118.700 0.155 0.000 2.475 112 N HA 0.073 4.832 4.740 0.031 0.000 0.267 112 N C -0.081 175.542 175.510 0.189 0.000 1.169 112 N CA -0.222 52.899 53.050 0.119 0.000 0.947 112 N CB 0.673 39.197 38.487 0.061 0.000 1.061 112 N HN 0.597 nan 8.380 nan 0.000 0.466 113 N N 2.337 121.160 118.700 0.205 0.000 2.492 113 N HA 0.147 4.906 4.740 0.031 0.000 0.260 113 N C -0.511 175.115 175.510 0.194 0.000 1.215 113 N CA 0.053 53.286 53.050 0.305 0.000 0.923 113 N CB 0.446 39.096 38.487 0.272 0.000 1.092 113 N HN 0.461 nan 8.380 nan 0.000 0.448 114 I N -1.469 119.213 120.570 0.187 0.000 2.785 114 I HA 0.484 4.672 4.170 0.031 0.000 0.302 114 I C -0.175 175.985 176.117 0.073 0.000 1.069 114 I CA -1.159 60.194 61.300 0.088 0.000 1.045 114 I CB 1.993 40.011 38.000 0.031 0.000 1.236 114 I HN 0.474 nan 8.210 nan 0.000 0.429 115 E N 3.763 123.987 120.200 0.039 0.000 2.299 115 E HA 0.431 4.799 4.350 0.031 0.000 0.272 115 E C -1.157 175.436 176.600 -0.011 0.000 1.043 115 E CA -0.585 55.830 56.400 0.025 0.000 0.895 115 E CB 1.363 31.074 29.700 0.018 0.000 1.011 115 E HN 0.457 nan 8.360 nan 0.000 0.432 116 V N 5.346 125.248 119.914 -0.020 0.000 2.567 116 V HA 0.177 4.316 4.120 0.031 0.000 0.298 116 V C -0.249 175.816 176.094 -0.049 0.000 1.047 116 V CA -0.707 61.553 62.300 -0.065 0.000 0.880 116 V CB 1.366 33.107 31.823 -0.137 0.000 1.009 116 V HN 0.679 nan 8.190 nan 0.000 0.429 117 L N 6.430 127.627 121.223 -0.043 0.000 2.349 117 L HA 0.471 4.829 4.340 0.031 0.000 0.275 117 L C -2.047 174.795 176.870 -0.047 0.000 1.115 117 L CA -1.527 53.294 54.840 -0.031 0.000 0.820 117 L CB 1.220 43.268 42.059 -0.018 0.000 1.135 117 L HN 0.422 nan 8.230 nan 0.000 0.445 118 P HA 0.237 nan 4.420 nan 0.000 0.275 118 P C -2.427 174.847 177.300 -0.043 0.000 1.227 118 P CA -1.113 61.958 63.100 -0.049 0.000 0.781 118 P CB -0.205 31.477 31.700 -0.030 0.000 0.906 119 P HA 0.000 nan 4.420 nan 0.000 0.266 119 P C -0.212 177.055 177.300 -0.055 0.000 1.193 119 P CA 0.230 63.294 63.100 -0.059 0.000 0.770 119 P CB 0.329 31.977 31.700 -0.087 0.000 0.836 120 E N 1.351 121.519 120.200 -0.054 0.000 1.775 120 E HA 0.069 4.437 4.350 0.031 0.000 0.266 120 E C -0.016 176.543 176.600 -0.068 0.000 1.191 120 E CA -0.261 56.113 56.400 -0.043 0.000 1.048 120 E CB 0.121 29.806 29.700 -0.025 0.000 1.081 120 E HN 0.210 nan 8.360 nan 0.000 0.434 121 V N 4.387 124.265 119.914 -0.060 0.000 2.529 121 V HA 0.093 4.232 4.120 0.031 0.000 0.292 121 V C -1.783 174.283 176.094 -0.047 0.000 1.028 121 V CA -0.970 61.293 62.300 -0.062 0.000 1.074 121 V CB 0.198 31.995 31.823 -0.044 0.000 0.958 121 V HN 0.401 nan 8.190 nan 0.000 0.481 127 E N 1.700 121.879 120.200 -0.035 0.000 2.343 127 E HA 0.661 5.029 4.350 0.031 0.000 0.269 127 E C -0.922 175.596 176.600 -0.137 0.000 1.047 127 E CA -0.491 55.796 56.400 -0.189 0.000 0.874 127 E CB 1.130 30.713 29.700 -0.195 0.000 1.033 127 E HN 0.264 nan 8.360 nan 0.000 0.409 128 F N -0.903 118.987 119.950 -0.100 0.000 2.603 128 F HA 0.471 5.011 4.527 0.022 0.000 0.317 128 F C 0.110 175.779 175.800 -0.218 0.000 1.066 128 F CA -1.174 56.738 58.000 -0.147 0.000 0.941 128 F CB 0.973 39.888 39.000 -0.141 0.000 1.291 128 F HN 0.182 nan 8.300 nan 0.000 0.472 129 D N 1.142 121.488 120.400 -0.090 0.000 2.240 129 D HA 0.263 4.921 4.640 0.031 0.000 0.206 129 D C 0.212 176.387 176.300 -0.209 0.000 0.963 129 D CA 1.421 55.279 54.000 -0.238 0.000 0.863 129 D CB 0.691 41.318 40.800 -0.288 0.000 0.973 129 D HN 0.425 nan 8.370 nan 0.000 0.501 130 I N 0.078 120.528 120.570 -0.200 0.000 2.656 130 I HA 0.219 4.407 4.170 0.031 0.000 0.292 130 I C -0.741 175.202 176.117 -0.290 0.000 1.144 130 I CA -0.753 60.415 61.300 -0.221 0.000 1.038 130 I CB 3.019 40.751 38.000 -0.446 0.000 1.244 130 I HN -0.390 nan 8.210 nan 0.000 0.420 131 K N 5.181 125.386 120.400 -0.325 0.000 2.613 131 K HA 0.792 5.131 4.320 0.031 0.000 0.248 131 K C -1.541 174.926 176.600 -0.221 0.000 0.959 131 K CA -0.357 55.613 56.287 -0.528 0.000 0.855 131 K CB 1.771 33.591 32.500 -1.133 0.000 1.143 131 K HN 0.698 nan 8.250 nan 0.000 0.437 132 A N 2.812 125.562 122.820 -0.117 0.000 2.331 132 A HA 0.491 4.830 4.320 0.031 0.000 0.320 132 A C -0.645 176.888 177.584 -0.085 0.000 1.138 132 A CA -0.602 51.405 52.037 -0.050 0.000 0.790 132 A CB 1.447 20.466 19.000 0.032 0.000 1.206 132 A HN 0.600 nan 8.150 nan 0.000 0.470 133 T N 3.666 118.178 114.554 -0.070 0.000 2.727 133 T HA 0.508 4.877 4.350 0.031 0.000 0.298 133 T C 0.163 174.883 174.700 0.033 0.000 0.942 133 T CA 0.191 62.254 62.100 -0.061 0.000 0.997 133 T CB -0.638 68.157 68.868 -0.122 0.000 0.917 133 T HN 0.616 nan 8.240 nan 0.000 0.487 134 I N 0.726 121.327 120.570 0.051 0.000 3.002 134 I HA 0.612 4.801 4.170 0.031 0.000 0.310 134 I C -0.016 176.162 176.117 0.102 0.000 1.087 134 I CA -1.295 60.046 61.300 0.068 0.000 1.017 134 I CB 1.768 39.565 38.000 -0.339 0.000 1.226 134 I HN 0.255 nan 8.210 nan 0.000 0.443 135 N N 2.619 121.365 118.700 0.077 0.000 2.411 135 N HA 0.011 4.770 4.740 0.031 0.000 0.261 135 N C 0.869 176.296 175.510 -0.138 0.000 1.248 135 N CA 0.841 53.787 53.050 -0.174 0.000 0.885 135 N CB 1.695 40.177 38.487 -0.009 0.000 1.062 135 N HN 0.884 nan 8.380 nan 0.000 0.471 136 A N 3.396 126.099 122.820 -0.196 0.000 1.930 136 A HA -0.164 4.174 4.320 0.031 0.000 0.217 136 A C 2.259 179.834 177.584 -0.015 0.000 1.175 136 A CA 1.932 53.927 52.037 -0.070 0.000 0.627 136 A CB -0.699 18.290 19.000 -0.018 0.000 0.815 136 A HN 0.841 nan 8.150 nan 0.000 0.443 137 S N -0.456 115.227 115.700 -0.029 0.000 2.406 137 S HA 0.057 4.545 4.470 0.031 0.000 0.228 137 S C 2.026 176.664 174.600 0.063 0.000 1.020 137 S CA 1.325 59.530 58.200 0.008 0.000 0.965 137 S CB -0.959 62.233 63.200 -0.013 0.000 0.798 137 S HN 0.616 nan 8.310 nan 0.000 0.488 138 G N 1.889 110.761 108.800 0.120 0.000 2.421 138 G HA2 -0.100 3.878 3.960 0.031 0.000 0.216 138 G HA3 -0.100 3.878 3.960 0.031 0.000 0.216 138 G C 1.379 176.504 174.900 0.374 0.000 1.171 138 G CA 0.980 46.248 45.100 0.281 0.000 0.775 138 G HN 0.487 nan 8.290 nan 0.000 0.543 139 L N 0.747 122.091 121.223 0.201 0.000 2.046 139 L HA 0.045 4.404 4.340 0.031 0.000 0.208 139 L C 2.606 179.537 176.870 0.102 0.000 1.077 139 L CA 2.188 57.080 54.840 0.087 0.000 0.747 139 L CB -0.415 41.561 42.059 -0.138 0.000 0.896 139 L HN 0.103 nan 8.230 nan 0.000 0.432 140 K N -0.070 120.374 120.400 0.072 0.000 2.044 140 K HA -0.229 4.109 4.320 0.031 0.000 0.210 140 K C 1.886 178.521 176.600 0.057 0.000 1.049 140 K CA 1.892 58.210 56.287 0.052 0.000 0.927 140 K CB -0.434 32.086 32.500 0.033 0.000 0.713 140 K HN 0.456 nan 8.250 nan 0.000 0.443 141 N N 0.824 119.568 118.700 0.072 0.000 2.120 141 N HA -0.141 4.617 4.740 0.031 0.000 0.188 141 N C 1.777 177.327 175.510 0.066 0.000 1.024 141 N CA 1.520 54.605 53.050 0.057 0.000 0.852 141 N CB -0.446 38.072 38.487 0.052 0.000 1.003 141 N HN 0.320 nan 8.380 nan 0.000 0.424 142 A N 1.199 124.089 122.820 0.116 0.000 1.877 142 A HA -0.052 4.287 4.320 0.031 0.000 0.216 142 A C 2.366 180.003 177.584 0.088 0.000 1.186 142 A CA 0.918 53.026 52.037 0.119 0.000 0.620 142 A CB -0.674 18.476 19.000 0.249 0.000 0.822 142 A HN 0.210 nan 8.150 nan 0.000 0.443 143 I N -0.324 120.295 120.570 0.081 0.000 2.226 143 I HA -0.204 3.984 4.170 0.031 0.000 0.245 143 I C 2.692 178.834 176.117 0.042 0.000 1.100 143 I CA 1.166 62.500 61.300 0.058 0.000 1.374 143 I CB -0.576 37.450 38.000 0.043 0.000 1.057 143 I HN 0.404 nan 8.210 nan 0.000 0.413 144 G N 0.196 109.016 108.800 0.034 0.000 2.418 144 G HA2 -0.209 3.769 3.960 0.031 0.000 0.217 144 G HA3 -0.209 3.769 3.960 0.031 0.000 0.217 144 G C 1.531 176.444 174.900 0.022 0.000 1.158 144 G CA 0.529 45.642 45.100 0.022 0.000 0.771 144 G HN 0.403 nan 8.290 nan 0.000 0.545 145 E N -0.123 120.092 120.200 0.025 0.000 2.106 145 E HA -0.006 4.362 4.350 0.031 0.000 0.192 145 E C 2.464 179.078 176.600 0.023 0.000 0.984 145 E CA 0.420 56.832 56.400 0.020 0.000 0.806 145 E CB -0.080 29.630 29.700 0.017 0.000 0.750 145 E HN 0.475 nan 8.360 nan 0.000 0.458 146 I N 0.940 121.530 120.570 0.032 0.000 2.286 146 I HA -0.195 3.993 4.170 0.031 0.000 0.245 146 I C 2.475 178.613 176.117 0.034 0.000 1.104 146 I CA 0.707 62.029 61.300 0.035 0.000 1.397 146 I CB -0.179 37.850 38.000 0.048 0.000 1.072 146 I HN 0.064 nan 8.210 nan 0.000 0.417 147 A N 1.261 124.102 122.820 0.035 0.000 1.972 147 A HA -0.219 4.119 4.320 0.031 0.000 0.219 147 A C 2.157 179.754 177.584 0.022 0.000 1.169 147 A CA 1.731 53.787 52.037 0.032 0.000 0.635 147 A CB -0.673 18.344 19.000 0.028 0.000 0.810 147 A HN 0.641 nan 8.150 nan 0.000 0.446 148 E N 0.111 120.321 120.200 0.018 0.000 2.268 148 E HA -0.091 4.277 4.350 0.031 0.000 0.195 148 E C 1.295 177.903 176.600 0.013 0.000 0.995 148 E CA 1.590 57.997 56.400 0.012 0.000 0.836 148 E CB -0.388 29.317 29.700 0.009 0.000 0.763 148 E HN 0.667 nan 8.360 nan 0.000 0.491 149 V N -3.461 116.463 119.914 0.016 0.000 3.502 149 V HA 0.630 4.769 4.120 0.031 0.000 0.288 149 V C 0.468 176.572 176.094 0.018 0.000 1.461 149 V CA -0.134 62.175 62.300 0.015 0.000 1.029 149 V CB 0.463 32.293 31.823 0.012 0.000 0.843 149 V HN 0.326 nan 8.190 nan 0.000 0.438 150 A N 1.283 124.118 122.820 0.024 0.000 2.569 150 A HA 0.740 5.078 4.320 0.031 0.000 0.290 150 A C -0.059 177.546 177.584 0.035 0.000 1.136 150 A CA 0.255 52.308 52.037 0.027 0.000 0.710 150 A CB 1.627 20.644 19.000 0.029 0.000 1.303 150 A HN 0.312 nan 8.150 nan 0.000 0.413 151 D N -0.982 119.441 120.400 0.037 0.000 2.389 151 D HA 0.201 4.859 4.640 0.031 0.000 0.206 151 D C 0.197 176.536 176.300 0.064 0.000 1.055 151 D CA 0.694 54.724 54.000 0.050 0.000 0.856 151 D CB 0.381 41.209 40.800 0.046 0.000 0.957 151 D HN 0.272 nan 8.370 nan 0.000 0.509 152 T N 0.652 115.237 114.554 0.052 0.000 2.861 152 T HA 0.473 4.842 4.350 0.031 0.000 0.287 152 T C -0.946 173.789 174.700 0.057 0.000 1.003 152 T CA -0.755 61.377 62.100 0.053 0.000 0.977 152 T CB 2.137 71.017 68.868 0.020 0.000 0.996 152 T HN 0.117 nan 8.240 nan 0.000 0.448 153 L N 4.293 125.568 121.223 0.086 0.000 2.296 153 L HA 0.670 5.028 4.340 0.031 0.000 0.286 153 L C -1.321 175.598 176.870 0.081 0.000 1.023 153 L CA -0.823 54.070 54.840 0.089 0.000 0.812 153 L CB 0.536 42.664 42.059 0.115 0.000 1.223 153 L HN 0.558 nan 8.230 nan 0.000 0.421 154 L N 6.334 127.584 121.223 0.044 0.000 2.325 154 L HA 0.576 4.935 4.340 0.031 0.000 0.278 154 L C -0.484 176.391 176.870 0.008 0.000 1.023 154 L CA -0.511 54.337 54.840 0.014 0.000 0.811 154 L CB 1.962 44.026 42.059 0.008 0.000 1.249 154 L HN 0.629 nan 8.230 nan 0.000 0.431 155 I N 2.150 122.694 120.570 -0.044 0.000 2.582 155 I HA 0.561 4.749 4.170 0.031 0.000 0.292 155 I C -0.671 175.386 176.117 -0.100 0.000 1.066 155 I CA 0.036 61.247 61.300 -0.149 0.000 1.053 155 I CB 2.087 39.832 38.000 -0.425 0.000 1.241 155 I HN 0.767 nan 8.210 nan 0.000 0.421 156 S N 4.634 120.362 115.700 0.046 0.000 2.569 156 S HA 0.973 5.462 4.470 0.031 0.000 0.280 156 S C -0.718 174.107 174.600 0.375 0.000 1.111 156 S CA -0.533 57.815 58.200 0.247 0.000 0.887 156 S CB 1.950 65.251 63.200 0.168 0.000 1.095 156 S HN 1.017 nan 8.310 nan 0.000 0.476 157 G N 1.020 110.104 108.800 0.473 0.000 2.696 157 G HA2 0.655 4.634 3.960 0.031 0.000 0.295 157 G HA3 0.655 4.634 3.960 0.031 0.000 0.295 157 G C -1.402 173.683 174.900 0.309 0.000 1.398 157 G CA -0.890 44.450 45.100 0.400 0.000 0.920 157 G HN 1.003 nan 8.290 nan 0.000 0.492 158 N N -1.709 117.140 118.700 0.248 0.000 3.439 158 N HA 0.257 5.016 4.740 0.031 0.000 0.343 158 N C 0.957 176.475 175.510 0.013 0.000 1.597 158 N CA -0.320 52.848 53.050 0.197 0.000 0.733 158 N CB 0.496 39.013 38.487 0.049 0.000 1.973 158 N HN 0.555 nan 8.380 nan 0.000 0.646 159 E N -0.857 119.005 120.200 -0.564 0.000 2.338 159 E HA -0.111 4.257 4.350 0.031 0.000 0.197 159 E C 0.147 176.635 176.600 -0.187 0.000 1.007 159 E CA 1.210 57.219 56.400 -0.653 0.000 0.849 159 E CB -0.289 28.855 29.700 -0.927 0.000 0.774 159 E HN 0.702 nan 8.360 nan 0.000 0.506 160 E N 0.965 121.105 120.200 -0.100 0.000 2.434 160 E HA 0.106 4.475 4.350 0.031 0.000 0.207 160 E C 0.302 176.925 176.600 0.037 0.000 0.929 160 E CA 0.127 56.511 56.400 -0.027 0.000 1.001 160 E CB 0.549 30.228 29.700 -0.035 0.000 1.016 160 E HN 0.217 nan 8.360 nan 0.000 0.502 161 K N -0.343 120.100 120.400 0.072 0.000 2.579 161 K HA 0.552 4.891 4.320 0.031 0.000 0.284 161 K C -1.313 175.396 176.600 0.182 0.000 0.990 161 K CA -0.802 55.559 56.287 0.123 0.000 0.880 161 K CB 2.153 34.711 32.500 0.097 0.000 1.488 161 K HN -0.176 nan 8.250 nan 0.000 0.425 162 V N 1.511 121.563 119.914 0.231 0.000 2.540 162 V HA 0.471 4.610 4.120 0.031 0.000 0.302 162 V C -0.985 175.272 176.094 0.272 0.000 1.035 162 V CA -0.750 61.714 62.300 0.273 0.000 0.873 162 V CB 1.814 33.800 31.823 0.271 0.000 0.992 162 V HN 0.586 nan 8.190 nan 0.000 0.428 163 V N 5.307 125.343 119.914 0.202 0.000 2.604 163 V HA 0.667 4.805 4.120 0.031 0.000 0.305 163 V C -0.410 175.760 176.094 0.126 0.000 1.043 163 V CA -0.656 61.734 62.300 0.150 0.000 0.888 163 V CB 2.124 34.003 31.823 0.093 0.000 0.995 163 V HN 0.746 nan 8.190 nan 0.000 0.429 164 V N 2.495 122.490 119.914 0.134 0.000 2.680 164 V HA 0.932 5.071 4.120 0.031 0.000 0.309 164 V C -0.710 175.425 176.094 0.068 0.000 1.052 164 V CA -0.720 61.641 62.300 0.103 0.000 0.908 164 V CB 1.626 33.541 31.823 0.154 0.000 1.001 164 V HN 1.047 nan 8.190 nan 0.000 0.431 165 K N 2.233 122.663 120.400 0.051 0.000 2.578 165 K HA 0.770 5.109 4.320 0.031 0.000 0.287 165 K C -0.249 176.373 176.600 0.036 0.000 1.010 165 K CA -0.445 55.864 56.287 0.037 0.000 0.889 165 K CB 1.773 34.289 32.500 0.027 0.000 1.514 165 K HN 1.134 nan 8.250 nan 0.000 0.424 166 G N 0.149 108.967 108.800 0.030 0.000 2.448 166 G HA2 0.245 4.223 3.960 0.031 0.000 0.285 166 G HA3 0.245 4.223 3.960 0.031 0.000 0.285 166 G C -1.044 173.869 174.900 0.022 0.000 1.176 166 G CA -0.462 44.656 45.100 0.030 0.000 0.852 166 G HN 0.650 nan 8.290 nan 0.000 0.530 167 E N 0.045 120.257 120.200 0.020 0.000 2.338 167 E HA 0.494 4.863 4.350 0.031 0.000 0.272 167 E C 0.702 177.309 176.600 0.012 0.000 1.029 167 E CA 0.753 57.160 56.400 0.012 0.000 0.872 167 E CB 0.527 30.231 29.700 0.006 0.000 1.015 167 E HN 0.998 nan 8.360 nan 0.000 0.417 168 G N 3.135 111.940 108.800 0.009 0.000 2.316 168 G HA2 -0.206 3.772 3.960 0.031 0.000 0.349 168 G HA3 -0.206 3.772 3.960 0.031 0.000 0.349 168 G C 0.155 175.060 174.900 0.008 0.000 1.274 168 G CA -0.177 44.928 45.100 0.009 0.000 1.018 168 G HN 0.683 nan 8.290 nan 0.000 0.486 169 E N 0.769 120.973 120.200 0.007 0.000 3.362 169 E HA -0.099 4.269 4.350 0.031 0.000 0.456 169 E C 1.307 177.911 176.600 0.006 0.000 0.807 169 E CA 0.985 57.389 56.400 0.006 0.000 2.858 169 E CB -0.507 29.197 29.700 0.005 0.000 0.849 169 E HN 1.105 nan 8.360 nan 0.000 0.494 170 N N 1.299 120.002 118.700 0.005 0.000 2.267 170 N HA -0.045 4.714 4.740 0.031 0.000 0.226 170 N C -0.813 174.701 175.510 0.006 0.000 1.314 170 N CA -0.224 52.829 53.050 0.005 0.000 0.887 170 N CB 0.506 38.995 38.487 0.003 0.000 1.120 170 N HN 0.430 nan 8.380 nan 0.000 0.440 171 K N 0.534 120.937 120.400 0.005 0.000 2.471 171 K HA 0.225 4.563 4.320 0.031 0.000 0.252 171 K C -0.354 176.248 176.600 0.003 0.000 0.938 171 K CA -0.976 55.315 56.287 0.006 0.000 0.796 171 K CB 0.961 33.466 32.500 0.007 0.000 1.161 171 K HN 0.496 nan 8.250 nan 0.000 0.425 172 V N -0.745 119.172 119.914 0.006 0.000 3.564 172 V HA 0.026 4.165 4.120 0.031 0.000 0.283 172 V C 0.669 176.761 176.094 -0.003 0.000 1.227 172 V CA -0.210 62.091 62.300 0.002 0.000 1.217 172 V CB -1.805 30.023 31.823 0.008 0.000 0.994 172 V HN 0.894 nan 8.190 nan 0.000 0.446 173 E N 0.920 121.118 120.200 -0.003 0.000 3.056 173 E HA -0.020 4.348 4.350 0.031 0.000 0.264 173 E C -0.745 175.829 176.600 -0.044 0.000 0.899 173 E CA 0.331 56.725 56.400 -0.010 0.000 0.966 173 E CB 0.410 30.105 29.700 -0.008 0.000 0.913 173 E HN 0.462 nan 8.360 nan 0.000 0.522 174 V N 5.319 125.196 119.914 -0.061 0.000 2.531 174 V HA 0.233 4.371 4.120 0.031 0.000 0.301 174 V C -0.281 175.659 176.094 -0.257 0.000 1.034 174 V CA -0.670 61.517 62.300 -0.188 0.000 0.865 174 V CB 1.644 33.328 31.823 -0.232 0.000 0.995 174 V HN 0.752 nan 8.190 nan 0.000 0.424 175 E N 3.895 123.907 120.200 -0.313 0.000 2.175 175 E HA 0.548 4.916 4.350 0.031 0.000 0.278 175 E C -1.764 174.619 176.600 -0.362 0.000 0.969 175 E CA -0.540 55.733 56.400 -0.211 0.000 0.796 175 E CB 1.167 30.816 29.700 -0.085 0.000 1.104 175 E HN 0.528 nan 8.360 nan 0.000 0.395 176 F N 3.204 123.177 119.950 0.038 0.000 2.402 176 F HA 0.358 4.906 4.527 0.036 0.000 0.355 176 F C 0.202 176.031 175.800 0.048 0.000 1.123 176 F CA -0.224 57.803 58.000 0.045 0.000 1.021 176 F CB 1.746 40.776 39.000 0.050 0.000 1.160 176 F HN 0.471 nan 8.300 nan 0.000 0.451 177 S N 1.498 117.308 115.700 0.184 0.000 2.636 177 S HA 0.375 4.864 4.470 0.031 0.000 0.266 177 S C 0.105 174.760 174.600 0.091 0.000 1.147 177 S CA -1.161 57.111 58.200 0.119 0.000 0.815 177 S CB 1.688 64.931 63.200 0.073 0.000 1.119 177 S HN 0.522 nan 8.310 nan 0.000 0.470 178 K N 0.180 120.618 120.400 0.063 0.000 2.097 178 K HA -0.049 4.290 4.320 0.031 0.000 0.206 178 K C 0.437 177.060 176.600 0.039 0.000 1.049 178 K CA 1.680 57.996 56.287 0.049 0.000 0.933 178 K CB -0.306 32.211 32.500 0.028 0.000 0.717 178 K HN 0.524 nan 8.250 nan 0.000 0.442 179 D N -0.251 120.166 120.400 0.028 0.000 2.378 179 D HA -0.052 4.606 4.640 0.031 0.000 0.227 179 D C 0.830 177.137 176.300 0.012 0.000 1.012 179 D CA 0.932 54.941 54.000 0.016 0.000 0.905 179 D CB 0.424 41.229 40.800 0.008 0.000 0.895 179 D HN 0.041 nan 8.370 nan 0.000 0.532 180 T N -1.369 113.197 114.554 0.020 0.000 3.091 180 T HA 0.287 4.655 4.350 0.031 0.000 0.277 180 T C 1.157 175.873 174.700 0.027 0.000 0.996 180 T CA 0.427 62.527 62.100 0.001 0.000 0.897 180 T CB 0.478 69.329 68.868 -0.029 0.000 1.109 180 T HN 0.192 nan 8.240 nan 0.000 0.534 181 G N 2.100 110.931 108.800 0.052 0.000 2.258 181 G HA2 -0.288 3.690 3.960 0.031 0.000 0.274 181 G HA3 -0.288 3.690 3.960 0.031 0.000 0.274 181 G C 0.664 175.639 174.900 0.124 0.000 1.021 181 G CA 0.902 46.047 45.100 0.075 0.000 0.798 181 G HN 0.875 nan 8.290 nan 0.000 0.507 182 S N -1.854 113.944 115.700 0.165 0.000 2.780 182 S HA 0.569 5.057 4.470 0.031 0.000 0.248 182 S C 0.168 174.970 174.600 0.336 0.000 1.036 182 S CA -0.077 58.287 58.200 0.272 0.000 1.061 182 S CB 0.851 64.251 63.200 0.333 0.000 1.037 182 S HN 1.042 nan 8.310 nan 0.000 0.584 183 L N 1.921 123.286 121.223 0.237 0.000 2.349 183 L HA 0.852 5.210 4.340 0.031 0.000 0.278 183 L C 0.404 177.321 176.870 0.078 0.000 0.996 183 L CA -0.229 54.715 54.840 0.172 0.000 0.825 183 L CB 1.128 43.278 42.059 0.150 0.000 1.243 183 L HN 0.129 nan 8.230 nan 0.000 0.412 184 A N 3.981 126.783 122.820 -0.030 0.000 2.115 184 A HA 0.279 4.618 4.320 0.031 0.000 0.211 184 A C 0.183 177.687 177.584 -0.134 0.000 1.169 184 A CA 0.618 52.542 52.037 -0.188 0.000 0.787 184 A CB 0.008 18.662 19.000 -0.576 0.000 0.858 184 A HN 0.808 nan 8.150 nan 0.000 0.474 185 D N -2.692 117.656 120.400 -0.088 0.000 2.728 185 D HA 0.480 5.138 4.640 0.031 0.000 0.249 185 D C -1.501 174.781 176.300 -0.030 0.000 1.225 185 D CA -0.271 53.692 54.000 -0.061 0.000 0.748 185 D CB 0.892 41.637 40.800 -0.093 0.000 1.326 185 D HN 0.150 nan 8.370 nan 0.000 0.426 186 I N 0.969 121.537 120.570 -0.003 0.000 2.722 186 I HA 0.367 4.556 4.170 0.031 0.000 0.292 186 I C -1.529 174.623 176.117 0.058 0.000 1.267 186 I CA -0.391 60.924 61.300 0.025 0.000 1.036 186 I CB 1.818 39.858 38.000 0.066 0.000 1.281 186 I HN 0.337 nan 8.210 nan 0.000 0.423 187 E N 6.934 127.167 120.200 0.055 0.000 2.114 187 E HA 0.287 4.655 4.350 0.031 0.000 0.266 187 E C -1.674 175.039 176.600 0.187 0.000 0.896 187 E CA -0.534 55.938 56.400 0.120 0.000 0.750 187 E CB 2.080 31.856 29.700 0.126 0.000 1.121 187 E HN 0.375 nan 8.360 nan 0.000 0.413 188 F N 4.155 124.138 119.950 0.056 0.000 2.426 188 F HA 0.376 4.922 4.527 0.032 0.000 0.348 188 F C 0.351 176.168 175.800 0.029 0.000 1.124 188 F CA -0.350 57.672 58.000 0.038 0.000 1.008 188 F CB 0.765 39.776 39.000 0.018 0.000 1.139 188 F HN 0.322 nan 8.300 nan 0.000 0.452 189 N N 3.915 122.092 118.700 -0.873 0.000 2.564 189 N HA 0.102 4.860 4.740 0.031 0.000 0.202 189 N C -0.752 174.159 175.510 -0.998 0.000 1.052 189 N CA 0.250 52.886 53.050 -0.689 0.000 0.872 189 N CB 0.397 38.644 38.487 -0.399 0.000 1.303 189 N HN 0.585 nan 8.380 nan 0.000 0.440 190 K N 0.878 120.580 120.400 -1.163 0.000 2.562 190 K HA 0.170 4.508 4.320 0.031 0.000 0.267 190 K C -1.426 174.971 176.600 -0.338 0.000 0.938 190 K CA -0.412 55.489 56.287 -0.643 0.000 0.840 190 K CB 1.931 34.255 32.500 -0.294 0.000 1.390 190 K HN -0.160 nan 8.250 nan 0.000 0.428 191 E N 1.263 121.537 120.200 0.123 0.000 2.413 191 E HA 0.101 4.469 4.350 0.031 0.000 0.263 191 E C -0.639 176.022 176.600 0.102 0.000 1.015 191 E CA 0.175 56.726 56.400 0.252 0.000 0.916 191 E CB 1.373 31.224 29.700 0.253 0.000 0.947 191 E HN 0.458 nan 8.360 nan 0.000 0.440 192 S N 1.266 117.052 115.700 0.143 0.000 2.579 192 S HA 0.554 5.042 4.470 0.031 0.000 0.272 192 S C -1.507 173.300 174.600 0.346 0.000 1.141 192 S CA -0.629 57.665 58.200 0.158 0.000 0.843 192 S CB 1.595 64.782 63.200 -0.021 0.000 1.122 192 S HN 0.498 nan 8.310 nan 0.000 0.468 193 S N 1.382 117.267 115.700 0.308 0.000 2.546 193 S HA 0.845 5.333 4.470 0.031 0.000 0.272 193 S C -0.719 174.002 174.600 0.201 0.000 1.140 193 S CA -0.567 57.792 58.200 0.265 0.000 0.920 193 S CB 1.450 64.735 63.200 0.142 0.000 1.083 193 S HN 0.850 nan 8.310 nan 0.000 0.476 194 S N 0.356 116.123 115.700 0.111 0.000 2.705 194 S HA 0.945 5.433 4.470 0.031 0.000 0.280 194 S C -1.586 172.864 174.600 -0.250 0.000 1.174 194 S CA -0.204 57.969 58.200 -0.046 0.000 0.823 194 S CB 1.447 64.707 63.200 0.100 0.000 1.162 194 S HN 1.879 nan 8.310 nan 0.000 0.487 195 A N 1.086 123.529 122.820 -0.629 0.000 2.486 195 A HA 0.851 5.189 4.320 0.031 0.000 0.300 195 A C -2.215 174.782 177.584 -0.977 0.000 1.048 195 A CA -0.399 51.319 52.037 -0.533 0.000 0.696 195 A CB 0.946 19.795 19.000 -0.252 0.000 1.278 195 A HN 0.721 nan 8.150 nan 0.000 0.405 196 Y N 0.010 120.298 120.300 -0.021 0.000 2.571 196 Y HA 0.377 4.948 4.550 0.035 0.000 0.341 196 Y C -0.359 175.551 175.900 0.016 0.000 1.076 196 Y CA -0.893 57.198 58.100 -0.016 0.000 1.029 196 Y CB 1.648 40.103 38.460 -0.010 0.000 1.308 196 Y HN 0.685 nan 8.280 nan 0.000 0.461 197 D N 1.453 121.955 120.400 0.170 0.000 2.358 197 D HA 0.007 4.666 4.640 0.031 0.000 0.258 197 D C 0.612 177.069 176.300 0.260 0.000 1.223 197 D CA 0.595 54.710 54.000 0.191 0.000 0.886 197 D CB 1.865 42.795 40.800 0.215 0.000 1.120 197 D HN 0.512 nan 8.370 nan 0.000 0.482 198 V N 4.394 124.423 119.914 0.192 0.000 2.970 198 V HA -0.107 4.031 4.120 0.031 0.000 0.260 198 V C 2.001 178.185 176.094 0.151 0.000 1.100 198 V CA 1.393 63.789 62.300 0.161 0.000 1.122 198 V CB -0.244 31.643 31.823 0.107 0.000 0.721 198 V HN 0.590 nan 8.190 nan 0.000 0.483 199 E N -0.975 119.327 120.200 0.170 0.000 2.106 199 E HA -0.217 4.151 4.350 0.031 0.000 0.192 199 E C 1.979 178.609 176.600 0.050 0.000 0.984 199 E CA 1.570 58.018 56.400 0.080 0.000 0.806 199 E CB -0.156 29.575 29.700 0.052 0.000 0.750 199 E HN 0.791 nan 8.360 nan 0.000 0.458 200 Y N 0.495 120.843 120.300 0.080 0.000 2.200 200 Y HA -0.168 4.400 4.550 0.029 0.000 0.290 200 Y C 2.206 178.151 175.900 0.075 0.000 1.137 200 Y CA 1.006 59.174 58.100 0.114 0.000 1.163 200 Y CB -0.209 38.367 38.460 0.192 0.000 0.988 200 Y HN 0.047 nan 8.280 nan 0.000 0.518 201 L N -0.444 120.923 121.223 0.239 0.000 2.056 201 L HA -0.232 4.126 4.340 0.031 0.000 0.207 201 L C 2.160 179.019 176.870 -0.019 0.000 1.078 201 L CA 1.561 56.448 54.840 0.079 0.000 0.749 201 L CB -0.544 41.577 42.059 0.104 0.000 0.901 201 L HN 0.223 nan 8.230 nan 0.000 0.433 202 N N 0.057 118.765 118.700 0.013 0.000 2.223 202 N HA -0.208 4.550 4.740 0.031 0.000 0.185 202 N C 1.435 176.910 175.510 -0.059 0.000 1.016 202 N CA 1.192 54.231 53.050 -0.019 0.000 0.863 202 N CB -0.009 38.478 38.487 -0.001 0.000 0.983 202 N HN 0.170 nan 8.380 nan 0.000 0.429 203 D N -0.393 119.964 120.400 -0.071 0.000 2.178 203 D HA -0.110 4.549 4.640 0.031 0.000 0.201 203 D C 1.292 177.511 176.300 -0.134 0.000 0.980 203 D CA 0.915 54.856 54.000 -0.098 0.000 0.842 203 D CB -0.130 40.607 40.800 -0.105 0.000 0.948 203 D HN 0.608 nan 8.370 nan 0.000 0.472 204 I N -2.141 118.303 120.570 -0.210 0.000 3.941 204 I HA 0.238 4.427 4.170 0.031 0.000 0.335 204 I C 1.495 177.461 176.117 -0.251 0.000 1.402 204 I CA -0.205 60.916 61.300 -0.299 0.000 1.112 204 I CB -0.472 37.162 38.000 -0.610 0.000 1.043 204 I HN -0.176 nan 8.210 nan 0.000 0.395 205 I N 1.424 121.898 120.570 -0.159 0.000 2.502 205 I HA -0.322 3.867 4.170 0.031 0.000 0.258 205 I C 2.419 178.461 176.117 -0.126 0.000 1.172 205 I CA 1.729 62.966 61.300 -0.106 0.000 1.430 205 I CB 0.191 38.155 38.000 -0.060 0.000 1.086 205 I HN 0.591 nan 8.210 nan 0.000 0.440 206 S N 0.502 116.114 115.700 -0.147 0.000 2.442 206 S HA -0.153 4.335 4.470 0.031 0.000 0.236 206 S C 1.847 176.309 174.600 -0.230 0.000 1.007 206 S CA 0.805 58.917 58.200 -0.146 0.000 0.965 206 S CB -0.786 62.342 63.200 -0.120 0.000 0.773 206 S HN 0.533 nan 8.310 nan 0.000 0.504 207 L N 2.192 123.185 121.223 -0.383 0.000 2.353 207 L HA -0.071 4.288 4.340 0.031 0.000 0.220 207 L C 2.920 179.359 176.870 -0.720 0.000 1.133 207 L CA 1.424 55.822 54.840 -0.736 0.000 0.798 207 L CB -1.341 39.957 42.059 -1.267 0.000 0.922 207 L HN 0.614 nan 8.230 nan 0.000 0.445 208 T N -3.734 110.658 114.554 -0.270 0.000 3.072 208 T HA -0.129 4.240 4.350 0.031 0.000 0.266 208 T C 1.623 176.325 174.700 0.002 0.000 1.127 208 T CA 0.604 62.726 62.100 0.037 0.000 1.107 208 T CB -0.145 68.779 68.868 0.093 0.000 0.910 208 T HN 0.312 nan 8.240 nan 0.000 0.513 209 K N 0.649 121.007 120.400 -0.071 0.000 2.432 209 K HA 0.273 4.612 4.320 0.031 0.000 0.196 209 K C 1.847 178.432 176.600 -0.026 0.000 1.038 209 K CA 0.342 56.604 56.287 -0.042 0.000 0.986 209 K CB -0.228 32.240 32.500 -0.053 0.000 0.782 209 K HN 0.368 nan 8.250 nan 0.000 0.485 210 L N 0.672 121.868 121.223 -0.045 0.000 2.291 210 L HA -0.060 4.298 4.340 0.031 0.000 0.214 210 L C 0.615 177.528 176.870 0.072 0.000 1.120 210 L CA 0.360 55.199 54.840 -0.002 0.000 0.799 210 L CB -0.202 41.826 42.059 -0.052 0.000 0.925 210 L HN 0.111 nan 8.230 nan 0.000 0.446 211 S N -3.500 112.267 115.700 0.111 0.000 2.565 211 S HA 0.261 4.750 4.470 0.031 0.000 0.269 211 S C -0.188 174.441 174.600 0.049 0.000 1.153 211 S CA -0.937 57.325 58.200 0.105 0.000 0.835 211 S CB 1.625 64.919 63.200 0.157 0.000 1.122 211 S HN -0.105 nan 8.310 nan 0.000 0.462 212 D N 0.007 120.411 120.400 0.007 0.000 2.144 212 D HA 0.064 4.723 4.640 0.031 0.000 0.200 212 D C -0.241 175.813 176.300 -0.409 0.000 0.978 212 D CA 1.822 55.725 54.000 -0.161 0.000 0.833 212 D CB -0.104 40.621 40.800 -0.126 0.000 0.961 212 D HN 0.562 nan 8.370 nan 0.000 0.470 213 Y N -0.963 119.344 120.300 0.013 0.000 2.509 213 Y HA 0.457 5.024 4.550 0.027 0.000 0.341 213 Y C -0.082 175.770 175.900 -0.079 0.000 1.038 213 Y CA -1.061 57.020 58.100 -0.031 0.000 1.089 213 Y CB 2.316 40.751 38.460 -0.041 0.000 1.241 213 Y HN -0.374 nan 8.280 nan 0.000 0.468 214 V N 3.337 123.236 119.914 -0.026 0.000 2.588 214 V HA 0.474 4.612 4.120 0.031 0.000 0.304 214 V C -1.250 174.703 176.094 -0.236 0.000 1.042 214 V CA -1.034 61.100 62.300 -0.276 0.000 0.877 214 V CB 1.534 33.086 31.823 -0.452 0.000 0.996 214 V HN 0.700 nan 8.190 nan 0.000 0.425 215 K N 5.375 125.611 120.400 -0.273 0.000 2.276 215 K HA 0.546 4.884 4.320 0.031 0.000 0.285 215 K C -1.050 175.400 176.600 -0.250 0.000 1.062 215 K CA -0.431 55.724 56.287 -0.221 0.000 0.918 215 K CB 1.781 34.161 32.500 -0.200 0.000 1.055 215 K HN 0.531 nan 8.250 nan 0.000 0.477 216 V N 2.542 122.339 119.914 -0.194 0.000 2.384 216 V HA 0.474 4.613 4.120 0.031 0.000 0.287 216 V C -0.243 175.820 176.094 -0.051 0.000 1.020 216 V CA -0.786 61.435 62.300 -0.132 0.000 0.850 216 V CB 1.254 33.004 31.823 -0.123 0.000 0.987 216 V HN 0.882 nan 8.190 nan 0.000 0.436 217 A N 5.785 128.583 122.820 -0.037 0.000 2.365 217 A HA 1.068 5.406 4.320 0.031 0.000 0.318 217 A C -0.916 176.805 177.584 0.228 0.000 1.091 217 A CA -0.511 51.489 52.037 -0.061 0.000 0.763 217 A CB 1.476 20.294 19.000 -0.304 0.000 1.248 217 A HN 1.157 nan 8.150 nan 0.000 0.442 218 F N -1.259 118.715 119.950 0.040 0.000 2.877 218 F HA 0.877 5.420 4.527 0.027 0.000 0.319 218 F C -0.474 175.416 175.800 0.151 0.000 1.174 218 F CA -0.587 57.477 58.000 0.107 0.000 0.903 218 F CB 0.924 39.999 39.000 0.126 0.000 1.357 218 F HN 1.202 nan 8.300 nan 0.000 0.472 219 A N -0.008 122.951 122.820 0.232 0.000 2.610 219 A HA 0.559 4.897 4.320 0.031 0.000 0.291 219 A C -1.950 175.760 177.584 0.210 0.000 1.086 219 A CA -0.920 51.160 52.037 0.071 0.000 0.677 219 A CB 1.018 20.028 19.000 0.016 0.000 1.278 219 A HN 0.731 nan 8.150 nan 0.000 0.414 220 D N 1.536 122.012 120.400 0.126 0.000 2.520 220 D HA 0.261 4.919 4.640 0.031 0.000 0.243 220 D C -0.066 176.281 176.300 0.077 0.000 1.160 220 D CA 1.286 55.355 54.000 0.115 0.000 0.877 220 D CB 0.540 41.375 40.800 0.058 0.000 1.150 220 D HN 0.551 nan 8.370 nan 0.000 0.494 221 Q N -0.103 119.728 119.800 0.050 0.000 2.461 221 Q HA -0.239 4.119 4.340 0.031 0.000 0.273 221 Q C -0.562 175.463 176.000 0.041 0.000 1.163 221 Q CA 1.220 57.024 55.803 0.002 0.000 0.929 221 Q CB -1.008 27.723 28.738 -0.011 0.000 1.334 221 Q HN 0.485 nan 8.270 nan 0.000 0.499 222 K N -0.694 119.776 120.400 0.116 0.000 2.352 222 K HA 0.617 4.956 4.320 0.031 0.000 0.240 222 K C -2.557 174.188 176.600 0.243 0.000 1.017 222 K CA -2.469 53.898 56.287 0.133 0.000 0.851 222 K CB 1.545 34.114 32.500 0.116 0.000 1.261 222 K HN -0.243 nan 8.250 nan 0.000 0.451 223 P HA -0.008 nan 4.420 nan 0.000 0.268 223 P C -0.718 176.677 177.300 0.158 0.000 1.208 223 P CA 0.153 63.367 63.100 0.189 0.000 0.777 223 P CB 0.460 32.190 31.700 0.049 0.000 0.875 224 M N 2.618 122.162 119.600 -0.093 0.000 2.233 224 M HA 0.241 4.740 4.480 0.031 0.000 0.355 224 M C -0.440 175.757 176.300 -0.172 0.000 1.191 224 M CA -0.242 54.891 55.300 -0.280 0.000 1.101 224 M CB 0.785 32.821 32.600 -0.941 0.000 1.592 224 M HN 0.262 nan 8.290 nan 0.000 0.461 225 Q N 5.310 125.063 119.800 -0.079 0.000 2.333 225 Q HA 0.551 4.909 4.340 0.031 0.000 0.268 225 Q C -2.153 173.803 176.000 -0.074 0.000 1.007 225 Q CA -0.659 55.104 55.803 -0.066 0.000 0.810 225 Q CB 1.548 30.267 28.738 -0.032 0.000 1.264 225 Q HN 0.851 nan 8.270 nan 0.000 0.452 226 L N 3.323 124.531 121.223 -0.026 0.000 2.313 226 L HA 0.555 4.913 4.340 0.031 0.000 0.283 226 L C -0.422 176.326 176.870 -0.204 0.000 1.013 226 L CA -0.558 54.185 54.840 -0.161 0.000 0.816 226 L CB 1.808 43.828 42.059 -0.065 0.000 1.236 226 L HN 0.677 nan 8.230 nan 0.000 0.419 227 E N 3.098 123.070 120.200 -0.379 0.000 2.199 227 E HA 0.442 4.811 4.350 0.031 0.000 0.265 227 E C -1.704 174.666 176.600 -0.384 0.000 0.882 227 E CA -0.666 55.600 56.400 -0.222 0.000 0.759 227 E CB 1.340 30.971 29.700 -0.116 0.000 1.148 227 E HN 0.336 nan 8.360 nan 0.000 0.412 228 F N 3.442 123.400 119.950 0.012 0.000 2.347 228 F HA 0.360 4.897 4.527 0.016 0.000 0.366 228 F C 0.384 176.191 175.800 0.011 0.000 1.107 228 F CA -0.887 57.119 58.000 0.010 0.000 1.058 228 F CB 0.986 39.989 39.000 0.005 0.000 1.236 228 F HN 0.251 nan 8.300 nan 0.000 0.456 229 N N 5.449 124.222 118.700 0.122 0.000 2.419 229 N HA 0.417 5.176 4.740 0.031 0.000 0.264 229 N C -0.429 175.135 175.510 0.089 0.000 1.031 229 N CA -0.179 52.920 53.050 0.082 0.000 0.951 229 N CB 1.482 39.992 38.487 0.040 0.000 1.101 229 N HN 0.517 nan 8.380 nan 0.000 0.488 230 M N 0.741 120.383 119.600 0.069 0.000 2.573 230 M HA 0.262 4.761 4.480 0.031 0.000 0.309 230 M C 0.445 176.764 176.300 0.032 0.000 1.202 230 M CA -0.653 54.680 55.300 0.055 0.000 0.975 230 M CB 1.224 33.849 32.600 0.041 0.000 1.600 230 M HN 0.225 nan 8.290 nan 0.000 0.479 231 E N 0.466 120.683 120.200 0.028 0.000 2.384 231 E HA 0.251 4.620 4.350 0.031 0.000 0.266 231 E C 0.790 177.388 176.600 -0.004 0.000 1.012 231 E CA 0.803 57.209 56.400 0.011 0.000 0.901 231 E CB 0.335 30.037 29.700 0.003 0.000 0.967 231 E HN 0.925 nan 8.360 nan 0.000 0.435 232 G N 2.004 110.799 108.800 -0.009 0.000 2.195 232 G HA2 -0.268 3.711 3.960 0.031 0.000 0.246 232 G HA3 -0.268 3.711 3.960 0.031 0.000 0.246 232 G C 0.858 175.746 174.900 -0.019 0.000 0.984 232 G CA -0.012 45.077 45.100 -0.019 0.000 0.633 232 G HN 1.262 nan 8.290 nan 0.000 0.525 233 G N -1.134 107.660 108.800 -0.011 0.000 2.184 233 G HA2 0.297 4.276 3.960 0.031 0.000 0.206 233 G HA3 0.297 4.276 3.960 0.031 0.000 0.206 233 G C 1.339 176.235 174.900 -0.007 0.000 0.995 233 G CA 0.891 45.987 45.100 -0.006 0.000 0.651 233 G HN 2.067 nan 8.290 nan 0.000 0.511 234 G N -0.064 108.724 108.800 -0.019 0.000 2.554 234 G HA2 0.473 4.451 3.960 0.031 0.000 0.238 234 G HA3 0.473 4.451 3.960 0.031 0.000 0.238 234 G C -0.150 174.763 174.900 0.021 0.000 1.259 234 G CA 0.761 45.849 45.100 -0.020 0.000 0.843 234 G HN 0.688 nan 8.290 nan 0.000 0.582 235 K N 0.490 120.914 120.400 0.039 0.000 2.550 235 K HA 0.472 4.810 4.320 0.031 0.000 0.252 235 K C -1.591 175.069 176.600 0.099 0.000 0.943 235 K CA -0.656 55.675 56.287 0.074 0.000 0.806 235 K CB 2.320 34.855 32.500 0.058 0.000 1.289 235 K HN 0.323 nan 8.250 nan 0.000 0.435 236 V N 2.878 122.890 119.914 0.163 0.000 2.495 236 V HA 0.472 4.610 4.120 0.031 0.000 0.298 236 V C -0.614 175.654 176.094 0.290 0.000 1.031 236 V CA -0.520 61.891 62.300 0.185 0.000 0.871 236 V CB 1.922 33.821 31.823 0.126 0.000 0.988 236 V HN 0.853 nan 8.190 nan 0.000 0.432 237 T N 4.629 119.314 114.554 0.218 0.000 2.824 237 T HA 0.517 4.886 4.350 0.031 0.000 0.282 237 T C -1.327 173.524 174.700 0.252 0.000 0.993 237 T CA -0.328 61.898 62.100 0.209 0.000 0.967 237 T CB 1.139 70.067 68.868 0.101 0.000 0.960 237 T HN 0.537 nan 8.240 nan 0.000 0.441 238 Y N 3.636 124.024 120.300 0.148 0.000 2.364 238 Y HA 0.696 5.261 4.550 0.026 0.000 0.340 238 Y C -1.537 174.391 175.900 0.046 0.000 0.975 238 Y CA -1.432 56.737 58.100 0.115 0.000 1.089 238 Y CB 0.856 39.429 38.460 0.189 0.000 1.192 238 Y HN 0.514 nan 8.280 nan 0.000 0.454 239 L N 7.547 128.392 121.223 -0.631 0.000 2.385 239 L HA 0.525 4.884 4.340 0.031 0.000 0.273 239 L C -1.611 174.838 176.870 -0.703 0.000 0.990 239 L CA -1.214 53.335 54.840 -0.485 0.000 0.821 239 L CB 2.032 43.947 42.059 -0.240 0.000 1.279 239 L HN 0.583 nan 8.230 nan 0.000 0.412 240 L N 3.219 124.162 121.223 -0.467 0.000 2.406 240 L HA 0.729 5.088 4.340 0.031 0.000 0.272 240 L C 0.006 176.836 176.870 -0.066 0.000 0.980 240 L CA -0.172 54.480 54.840 -0.312 0.000 0.831 240 L CB 1.668 43.595 42.059 -0.220 0.000 1.253 240 L HN 0.672 nan 8.230 nan 0.000 0.406 241 A N 6.972 129.760 122.820 -0.054 0.000 2.466 241 A HA 0.594 4.932 4.320 0.031 0.000 0.238 241 A C -2.401 175.257 177.584 0.122 0.000 1.074 241 A CA -0.554 51.495 52.037 0.021 0.000 0.774 241 A CB -0.662 18.313 19.000 -0.042 0.000 1.015 241 A HN 0.620 nan 8.150 nan 0.000 0.498 242 P HA 0.368 nan 4.420 nan 0.000 0.282 242 P C -0.802 176.403 177.300 -0.158 0.000 1.259 242 P CA -0.511 62.518 63.100 -0.119 0.000 0.826 242 P CB 1.188 32.808 31.700 -0.133 0.000 1.064 243 K N 0.498 120.746 120.400 -0.254 0.000 2.109 243 K HA 0.354 4.692 4.320 0.031 0.000 0.243 243 K C 1.517 178.024 176.600 -0.155 0.000 1.006 243 K CA -0.751 55.441 56.287 -0.159 0.000 0.917 243 K CB 0.639 33.052 32.500 -0.146 0.000 1.081 243 K HN 0.335 nan 8.250 nan 0.000 0.468 244 L N 0.213 121.378 121.223 -0.096 0.000 2.156 244 L HA -0.081 4.278 4.340 0.031 0.000 0.208 244 L C 0.916 177.737 176.870 -0.080 0.000 1.095 244 L CA 0.623 55.417 54.840 -0.077 0.000 0.770 244 L CB -0.231 41.800 42.059 -0.047 0.000 0.914 244 L HN 0.754 nan 8.230 nan 0.000 0.439 245 S N 0.000 115.650 115.700 -0.084 0.000 2.498 245 S HA 0.000 4.488 4.470 0.031 0.000 0.327 245 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 245 S CB 0.000 63.176 63.200 -0.039 0.000 0.593 245 S HN 0.000 nan 8.310 nan 0.000 0.517