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 3mfe_1_B DATA FIRST_RESID 9 DATA SEQUENCE MEQAMRERSE LARKGIARAK SVVALAYAGG VLFVAENPSR SLQKISELYD DATA SEQUENCE RVGFAAAGKF NEFDNLRRGG IQFADTRGYA YDRRDVTGRQ LANVYAQTLG DATA SEQUENCE TIFTEQAKPY EVELCVAEVA HYGETKRPEL YRITYDGSIA DEPHFVVMGG DATA SEQUENCE TTEPIANALK ESYAENASLT DALRIAVAAL RAGSXXXXXX XXXXXGVASL DATA SEQUENCE EVAVLDANRP RRAFRRITGS ALQALLV 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.305 176.300 0.008 0.000 1.140 9 M CA 0.000 55.300 55.300 0.000 0.000 0.988 9 M CB 0.000 32.603 32.600 0.005 0.000 1.302 10 E N 0.159 120.369 120.200 0.017 0.000 2.047 10 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 10 E C 1.698 178.316 176.600 0.030 0.000 0.987 10 E CA 1.843 58.261 56.400 0.029 0.000 0.799 10 E CB -0.071 29.646 29.700 0.027 0.000 0.752 10 E HN 0.552 nan 8.360 nan 0.000 0.449 11 Q N 0.549 120.361 119.800 0.019 0.000 2.135 11 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 11 Q C 1.719 177.725 176.000 0.010 0.000 0.981 11 Q CA 2.072 57.885 55.803 0.016 0.000 0.856 11 Q CB -0.332 28.412 28.738 0.009 0.000 0.902 11 Q HN 0.283 nan 8.270 nan 0.000 0.425 12 A N -0.105 122.714 122.820 -0.001 0.000 1.897 12 A HA -0.053 4.267 4.320 -0.000 0.000 0.215 12 A C 1.968 179.529 177.584 -0.038 0.000 1.181 12 A CA 1.428 53.451 52.037 -0.023 0.000 0.620 12 A CB -0.332 18.647 19.000 -0.034 0.000 0.821 12 A HN 0.455 nan 8.150 nan 0.000 0.443 13 M N -0.696 118.896 119.600 -0.013 0.000 2.476 13 M HA 0.019 4.499 4.480 -0.000 0.000 0.262 13 M C 1.946 178.317 176.300 0.118 0.000 1.079 13 M CA 0.958 56.261 55.300 0.005 0.000 1.104 13 M CB -0.899 31.754 32.600 0.088 0.000 1.409 13 M HN 0.397 nan 8.290 nan 0.000 0.467 14 R N -0.127 120.427 120.500 0.089 0.000 2.161 14 R HA -0.071 4.269 4.340 -0.000 0.000 0.213 14 R C 1.975 178.321 176.300 0.077 0.000 1.055 14 R CA 0.782 56.946 56.100 0.106 0.000 0.996 14 R CB 0.018 30.361 30.300 0.072 0.000 0.901 14 R HN 0.446 nan 8.270 nan 0.000 0.456 15 E N 0.786 121.007 120.200 0.034 0.000 2.230 15 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 15 E C 1.693 178.291 176.600 -0.003 0.000 0.987 15 E CA 0.533 56.939 56.400 0.010 0.000 0.841 15 E CB 0.306 30.001 29.700 -0.007 0.000 0.783 15 E HN 0.199 nan 8.360 nan 0.000 0.481 16 R N -0.316 120.171 120.500 -0.021 0.000 2.153 16 R HA 0.050 4.390 4.340 -0.000 0.000 0.218 16 R C 2.434 178.798 176.300 0.107 0.000 1.072 16 R CA 0.920 56.984 56.100 -0.059 0.000 0.990 16 R CB -0.107 29.990 30.300 -0.339 0.000 0.889 16 R HN -0.018 nan 8.270 nan 0.000 0.452 17 S N 0.681 116.526 115.700 0.241 0.000 2.406 17 S HA -0.123 4.347 4.470 -0.000 0.000 0.228 17 S C 1.794 176.342 174.600 -0.086 0.000 1.020 17 S CA 0.989 59.345 58.200 0.260 0.000 0.965 17 S CB 0.108 63.560 63.200 0.421 0.000 0.798 17 S HN 0.336 nan 8.310 nan 0.000 0.488 18 E N 0.006 120.195 120.200 -0.018 0.000 2.112 18 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 18 E C 2.005 178.556 176.600 -0.082 0.000 0.979 18 E CA 0.595 56.967 56.400 -0.046 0.000 0.814 18 E CB -0.116 29.581 29.700 -0.004 0.000 0.762 18 E HN 0.365 nan 8.360 nan 0.000 0.460 19 L N 0.937 122.118 121.223 -0.070 0.000 2.056 19 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 19 L C 2.215 179.024 176.870 -0.103 0.000 1.078 19 L CA 2.188 56.992 54.840 -0.061 0.000 0.749 19 L CB -0.734 41.305 42.059 -0.033 0.000 0.901 19 L HN 0.147 nan 8.230 nan 0.000 0.433 20 A N -0.864 121.840 122.820 -0.193 0.000 1.930 20 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 20 A C 2.531 179.899 177.584 -0.359 0.000 1.175 20 A CA 1.439 53.306 52.037 -0.283 0.000 0.627 20 A CB -0.551 18.185 19.000 -0.441 0.000 0.815 20 A HN 0.440 nan 8.150 nan 0.000 0.443 21 R N -0.343 119.886 120.500 -0.452 0.000 2.153 21 R HA 0.003 4.343 4.340 -0.000 0.000 0.218 21 R C 1.774 178.023 176.300 -0.085 0.000 1.072 21 R CA 1.125 57.079 56.100 -0.244 0.000 0.990 21 R CB -0.106 30.093 30.300 -0.169 0.000 0.889 21 R HN 0.487 nan 8.270 nan 0.000 0.452 22 K N -1.073 119.280 120.400 -0.080 0.000 2.116 22 K HA 0.010 4.330 4.320 -0.000 0.000 0.203 22 K C 1.842 178.432 176.600 -0.017 0.000 1.052 22 K CA 1.066 57.333 56.287 -0.033 0.000 0.952 22 K CB -0.015 32.468 32.500 -0.028 0.000 0.729 22 K HN 0.204 nan 8.250 nan 0.000 0.446 23 G N 0.892 109.677 108.800 -0.025 0.000 2.598 23 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.215 23 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.215 23 G C 1.331 176.244 174.900 0.023 0.000 1.131 23 G CA 0.324 45.425 45.100 0.001 0.000 0.785 23 G HN 0.140 nan 8.290 nan 0.000 0.539 24 I N 0.336 120.916 120.570 0.016 0.000 3.035 24 I HA 0.107 4.277 4.170 -0.000 0.000 0.271 24 I C 2.923 179.062 176.117 0.037 0.000 1.190 24 I CA 0.582 61.907 61.300 0.042 0.000 1.472 24 I CB 0.156 38.192 38.000 0.060 0.000 1.116 24 I HN 0.180 nan 8.210 nan 0.000 0.443 25 A N 0.891 123.726 122.820 0.025 0.000 2.016 25 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 25 A C 2.356 179.955 177.584 0.024 0.000 1.162 25 A CA 0.982 53.034 52.037 0.025 0.000 0.662 25 A CB -0.429 18.583 19.000 0.019 0.000 0.812 25 A HN 0.282 nan 8.150 nan 0.000 0.450 26 R N -0.204 120.310 120.500 0.024 0.000 2.115 26 R HA 0.147 4.487 4.340 -0.000 0.000 0.226 26 R C 1.129 177.450 176.300 0.035 0.000 1.100 26 R CA 0.777 56.893 56.100 0.025 0.000 0.980 26 R CB -0.301 30.013 30.300 0.022 0.000 0.875 26 R HN 0.459 nan 8.270 nan 0.000 0.445 27 A N 1.341 124.188 122.820 0.046 0.000 2.346 27 A HA 0.180 4.500 4.320 -0.000 0.000 0.252 27 A C -0.422 177.191 177.584 0.049 0.000 1.089 27 A CA -0.251 51.823 52.037 0.062 0.000 0.797 27 A CB 0.324 19.374 19.000 0.084 0.000 1.047 27 A HN 0.124 nan 8.150 nan 0.000 0.494 28 K N 0.875 121.309 120.400 0.056 0.000 2.202 28 K HA 0.303 4.623 4.320 -0.000 0.000 0.264 28 K C 0.079 176.698 176.600 0.032 0.000 1.010 28 K CA 0.037 56.349 56.287 0.043 0.000 0.940 28 K CB 0.942 33.471 32.500 0.049 0.000 0.983 28 K HN 0.638 nan 8.250 nan 0.000 0.475 29 S N 0.672 116.387 115.700 0.025 0.000 2.584 29 S HA 0.370 4.840 4.470 -0.000 0.000 0.273 29 S C -0.071 174.540 174.600 0.019 0.000 1.311 29 S CA -0.838 57.374 58.200 0.020 0.000 1.034 29 S CB 1.005 64.218 63.200 0.021 0.000 0.939 29 S HN 0.285 nan 8.310 nan 0.000 0.513 30 V N 2.433 122.356 119.914 0.014 0.000 2.789 30 V HA 0.619 4.739 4.120 -0.000 0.000 0.311 30 V C -0.635 175.490 176.094 0.052 0.000 1.073 30 V CA -0.710 61.606 62.300 0.025 0.000 0.921 30 V CB 2.008 33.821 31.823 -0.017 0.000 1.009 30 V HN 0.637 nan 8.190 nan 0.000 0.426 31 V N 2.202 122.167 119.914 0.085 0.000 2.709 31 V HA 0.904 5.024 4.120 -0.000 0.000 0.308 31 V C -0.154 176.025 176.094 0.142 0.000 1.062 31 V CA -0.415 61.943 62.300 0.096 0.000 0.901 31 V CB 2.020 33.877 31.823 0.057 0.000 1.003 31 V HN 1.113 nan 8.190 nan 0.000 0.425 32 A N 6.059 128.955 122.820 0.127 0.000 2.353 32 A HA 0.945 5.265 4.320 -0.000 0.000 0.299 32 A C -1.028 176.573 177.584 0.028 0.000 1.089 32 A CA -0.469 51.599 52.037 0.051 0.000 0.736 32 A CB 1.195 20.262 19.000 0.112 0.000 1.195 32 A HN 1.169 nan 8.150 nan 0.000 0.447 33 L N 0.301 121.521 121.223 -0.006 0.000 2.409 33 L HA 1.005 5.345 4.340 -0.000 0.000 0.262 33 L C -0.114 176.844 176.870 0.147 0.000 0.992 33 L CA -1.029 53.876 54.840 0.108 0.000 0.817 33 L CB 2.061 44.239 42.059 0.199 0.000 1.350 33 L HN 0.717 nan 8.230 nan 0.000 0.411 34 A N 2.106 125.059 122.820 0.221 0.000 2.363 34 A HA 0.670 4.990 4.320 -0.000 0.000 0.270 34 A C -0.763 177.053 177.584 0.387 0.000 1.121 34 A CA -0.119 52.063 52.037 0.242 0.000 0.800 34 A CB 0.133 19.249 19.000 0.193 0.000 1.052 34 A HN 0.938 nan 8.150 nan 0.000 0.493 35 Y N -1.252 119.098 120.300 0.083 0.000 2.965 35 Y HA 0.689 5.238 4.550 -0.000 0.000 0.310 35 Y C 1.187 177.099 175.900 0.020 0.000 1.480 35 Y CA -0.324 57.800 58.100 0.040 0.000 1.094 35 Y CB 0.664 39.129 38.460 0.008 0.000 1.377 35 Y HN 0.601 nan 8.280 nan 0.000 0.514 36 A N 0.586 123.375 122.820 -0.052 0.000 1.873 36 A HA 0.069 4.389 4.320 -0.000 0.000 0.215 36 A C 1.876 179.226 177.584 -0.390 0.000 1.186 36 A CA 1.733 53.677 52.037 -0.155 0.000 0.616 36 A CB -1.673 17.334 19.000 0.011 0.000 0.823 36 A HN 1.129 nan 8.150 nan 0.000 0.442 37 G N -2.213 106.096 108.800 -0.818 0.000 3.088 37 G HA2 0.452 4.412 3.960 -0.000 0.000 0.212 37 G HA3 0.452 4.412 3.960 -0.000 0.000 0.212 37 G C 0.729 175.188 174.900 -0.735 0.000 1.173 37 G CA 0.762 45.480 45.100 -0.636 0.000 0.779 37 G HN 1.444 nan 8.290 nan 0.000 0.540 38 G N -1.286 106.948 108.800 -0.944 0.000 2.113 38 G HA2 0.119 4.079 3.960 -0.000 0.000 0.082 38 G HA3 0.119 4.079 3.960 -0.000 0.000 0.082 38 G C -1.305 173.433 174.900 -0.269 0.000 1.155 38 G CA 0.010 44.846 45.100 -0.440 0.000 1.241 38 G HN 0.645 nan 8.290 nan 0.000 0.453 39 V N 0.944 120.841 119.914 -0.027 0.000 2.656 39 V HA 0.737 4.857 4.120 -0.000 0.000 0.307 39 V C -0.802 175.311 176.094 0.031 0.000 1.051 39 V CA -0.543 61.756 62.300 -0.001 0.000 0.893 39 V CB 1.602 33.295 31.823 -0.217 0.000 0.999 39 V HN 1.008 nan 8.190 nan 0.000 0.426 40 L N 4.938 126.144 121.223 -0.029 0.000 2.322 40 L HA 0.727 5.066 4.340 -0.000 0.000 0.281 40 L C -1.373 175.354 176.870 -0.239 0.000 1.014 40 L CA 0.174 54.945 54.840 -0.115 0.000 0.815 40 L CB 1.234 43.194 42.059 -0.165 0.000 1.247 40 L HN 0.451 nan 8.230 nan 0.000 0.421 41 F N 4.973 124.969 119.950 0.076 0.000 2.426 41 F HA 0.641 5.168 4.527 -0.000 0.000 0.348 41 F C -0.286 175.538 175.800 0.040 0.000 1.124 41 F CA -0.689 57.356 58.000 0.075 0.000 1.008 41 F CB 1.890 40.965 39.000 0.124 0.000 1.139 41 F HN 0.128 nan 8.300 nan 0.000 0.452 42 V N 3.035 123.075 119.914 0.211 0.000 2.483 42 V HA 0.867 4.987 4.120 -0.000 0.000 0.297 42 V C -0.397 175.758 176.094 0.102 0.000 1.027 42 V CA -0.851 61.520 62.300 0.118 0.000 0.855 42 V CB 1.326 33.182 31.823 0.055 0.000 0.995 42 V HN 0.883 nan 8.190 nan 0.000 0.424 43 A N 3.123 125.993 122.820 0.085 0.000 2.413 43 A HA 0.796 5.116 4.320 -0.000 0.000 0.307 43 A C -0.532 177.081 177.584 0.048 0.000 1.087 43 A CA -0.682 51.391 52.037 0.060 0.000 0.750 43 A CB 1.579 20.612 19.000 0.055 0.000 1.296 43 A HN 0.835 nan 8.150 nan 0.000 0.423 44 E N 1.493 121.716 120.200 0.038 0.000 2.052 44 E HA 0.273 4.623 4.350 -0.000 0.000 0.283 44 E C -1.060 175.564 176.600 0.040 0.000 1.071 44 E CA -0.255 56.165 56.400 0.033 0.000 0.851 44 E CB 0.307 30.023 29.700 0.027 0.000 1.066 44 E HN 0.494 nan 8.360 nan 0.000 0.396 45 N N 6.264 124.988 118.700 0.039 0.000 2.558 45 N HA 0.194 4.934 4.740 -0.000 0.000 0.285 45 N C -2.223 173.304 175.510 0.028 0.000 1.112 45 N CA -1.932 51.144 53.050 0.042 0.000 0.857 45 N CB 1.754 40.276 38.487 0.059 0.000 1.376 45 N HN 0.255 nan 8.380 nan 0.000 0.526 46 P HA -0.064 nan 4.420 nan 0.000 0.217 46 P C 0.466 177.768 177.300 0.004 0.000 1.151 46 P CA 0.605 63.710 63.100 0.010 0.000 0.828 46 P CB 0.235 31.938 31.700 0.005 0.000 0.788 47 S N 0.412 116.110 115.700 -0.003 0.000 2.531 47 S HA 0.078 4.547 4.470 -0.000 0.000 0.279 47 S C 1.621 176.217 174.600 -0.006 0.000 1.305 47 S CA -0.600 57.590 58.200 -0.017 0.000 1.058 47 S CB 0.476 63.647 63.200 -0.048 0.000 0.899 47 S HN 0.128 nan 8.310 nan 0.000 0.493 48 R N 3.351 123.847 120.500 -0.007 0.000 2.073 48 R HA -0.052 4.288 4.340 -0.000 0.000 0.229 48 R C 2.186 178.488 176.300 0.004 0.000 1.120 48 R CA 1.666 57.769 56.100 0.005 0.000 0.967 48 R CB -1.135 29.166 30.300 0.003 0.000 0.862 48 R HN 0.723 nan 8.270 nan 0.000 0.436 49 S N 1.572 117.260 115.700 -0.020 0.000 2.368 49 S HA -0.023 4.447 4.470 -0.000 0.000 0.225 49 S C 1.160 175.732 174.600 -0.048 0.000 1.030 49 S CA 0.494 58.674 58.200 -0.033 0.000 0.999 49 S CB -0.401 62.763 63.200 -0.061 0.000 0.844 49 S HN 0.216 nan 8.310 nan 0.000 0.459 50 L N 1.727 122.890 121.223 -0.100 0.000 2.295 50 L HA 0.509 4.849 4.340 -0.000 0.000 0.285 50 L C -0.427 176.480 176.870 0.061 0.000 1.035 50 L CA -0.515 54.234 54.840 -0.152 0.000 0.806 50 L CB 1.487 43.198 42.059 -0.580 0.000 1.214 50 L HN 0.202 nan 8.230 nan 0.000 0.426 51 Q N 2.027 121.971 119.800 0.240 0.000 2.293 51 Q HA 0.277 4.617 4.340 -0.000 0.000 0.261 51 Q C 0.032 176.291 176.000 0.432 0.000 0.960 51 Q CA -0.460 55.514 55.803 0.285 0.000 0.882 51 Q CB 2.499 31.372 28.738 0.225 0.000 1.275 51 Q HN 0.412 nan 8.270 nan 0.000 0.445 52 K N 1.413 121.987 120.400 0.290 0.000 2.379 52 K HA 0.210 4.530 4.320 -0.000 0.000 0.194 52 K C -0.060 176.572 176.600 0.052 0.000 1.031 52 K CA 0.497 56.875 56.287 0.151 0.000 1.037 52 K CB 0.534 33.041 32.500 0.011 0.000 0.824 52 K HN 0.474 nan 8.250 nan 0.000 0.516 53 I N 0.061 120.698 120.570 0.112 0.000 2.474 53 I HA 0.208 4.378 4.170 -0.000 0.000 0.294 53 I C -0.358 175.823 176.117 0.107 0.000 1.005 53 I CA -0.660 60.666 61.300 0.045 0.000 1.113 53 I CB 2.080 40.103 38.000 0.038 0.000 1.289 53 I HN -0.156 nan 8.210 nan 0.000 0.436 54 S N 4.002 119.673 115.700 -0.047 0.000 2.588 54 S HA 0.339 4.809 4.470 -0.000 0.000 0.269 54 S C -1.350 172.755 174.600 -0.825 0.000 1.157 54 S CA -0.760 57.218 58.200 -0.370 0.000 0.824 54 S CB 1.772 64.856 63.200 -0.192 0.000 1.126 54 S HN 0.679 nan 8.310 nan 0.000 0.464 55 E N 1.491 121.006 120.200 -1.141 0.000 2.331 55 E HA 0.415 4.765 4.350 -0.000 0.000 0.272 55 E C 0.090 176.519 176.600 -0.284 0.000 1.036 55 E CA -0.376 55.537 56.400 -0.812 0.000 0.864 55 E CB 0.719 30.035 29.700 -0.639 0.000 1.035 55 E HN 0.659 nan 8.360 nan 0.000 0.408 56 L N 3.390 124.578 121.223 -0.059 0.000 2.515 56 L HA 0.280 4.620 4.340 -0.000 0.000 0.202 56 L C -0.016 176.985 176.870 0.219 0.000 1.056 56 L CA -0.002 54.881 54.840 0.072 0.000 0.847 56 L CB 0.436 42.593 42.059 0.164 0.000 1.131 56 L HN 0.586 nan 8.230 nan 0.000 0.484 57 Y N -0.785 119.540 120.300 0.042 0.000 2.764 57 Y HA 0.127 4.677 4.550 0.000 0.000 0.331 57 Y C 0.328 176.276 175.900 0.080 0.000 1.280 57 Y CA -1.132 57.003 58.100 0.059 0.000 1.065 57 Y CB 0.716 39.222 38.460 0.077 0.000 1.319 57 Y HN -0.073 nan 8.280 nan 0.000 0.453 58 D N 0.310 120.634 120.400 -0.126 0.000 2.268 58 D HA -0.227 4.413 4.640 -0.000 0.000 0.189 58 D C 1.181 177.523 176.300 0.070 0.000 1.010 58 D CA 2.022 55.993 54.000 -0.047 0.000 0.862 58 D CB 0.121 40.904 40.800 -0.029 0.000 0.943 58 D HN 0.393 nan 8.370 nan 0.000 0.451 59 R N -0.452 120.108 120.500 0.100 0.000 2.437 59 R HA 0.234 4.574 4.340 -0.000 0.000 0.257 59 R C -0.288 176.108 176.300 0.161 0.000 0.927 59 R CA -0.012 56.125 56.100 0.061 0.000 1.078 59 R CB 1.268 31.480 30.300 -0.148 0.000 1.161 59 R HN 0.065 nan 8.270 nan 0.000 0.529 60 V N 0.575 120.626 119.914 0.229 0.000 2.459 60 V HA 0.637 4.757 4.120 -0.000 0.000 0.295 60 V C 0.553 176.826 176.094 0.298 0.000 1.029 60 V CA -0.842 61.620 62.300 0.271 0.000 0.874 60 V CB 1.714 33.694 31.823 0.262 0.000 0.985 60 V HN 0.233 nan 8.190 nan 0.000 0.438 61 G N 2.444 111.478 108.800 0.391 0.000 2.568 61 G HA2 0.766 4.726 3.960 -0.000 0.000 0.313 61 G HA3 0.766 4.726 3.960 -0.000 0.000 0.313 61 G C -1.777 173.316 174.900 0.321 0.000 1.227 61 G CA -0.559 44.771 45.100 0.383 0.000 0.979 61 G HN 0.534 nan 8.290 nan 0.000 0.486 62 F N 0.089 119.937 119.950 -0.171 0.000 2.578 62 F HA 0.749 5.276 4.527 -0.000 0.000 0.311 62 F C -0.345 175.178 175.800 -0.462 0.000 1.094 62 F CA -0.666 57.218 58.000 -0.195 0.000 0.923 62 F CB 2.251 41.178 39.000 -0.122 0.000 1.230 62 F HN 0.795 nan 8.300 nan 0.000 0.450 63 A N 3.534 125.855 122.820 -0.832 0.000 2.520 63 A HA 0.975 5.295 4.320 -0.000 0.000 0.298 63 A C -1.829 175.177 177.584 -0.962 0.000 1.051 63 A CA -0.106 51.518 52.037 -0.689 0.000 0.690 63 A CB 1.376 20.164 19.000 -0.353 0.000 1.281 63 A HN 1.681 nan 8.150 nan 0.000 0.402 64 A N 0.108 122.443 122.820 -0.808 0.000 2.594 64 A HA 1.023 5.343 4.320 -0.000 0.000 0.291 64 A C -0.547 176.594 177.584 -0.738 0.000 1.105 64 A CA -0.037 51.472 52.037 -0.880 0.000 0.694 64 A CB 1.335 19.644 19.000 -1.151 0.000 1.291 64 A HN 2.622 nan 8.150 nan 0.000 0.410 65 A N -0.352 122.175 122.820 -0.487 0.000 2.475 65 A HA 1.019 5.338 4.320 -0.000 0.000 0.301 65 A C 0.311 177.902 177.584 0.011 0.000 1.059 65 A CA 0.320 52.235 52.037 -0.204 0.000 0.710 65 A CB 1.180 20.125 19.000 -0.093 0.000 1.288 65 A HN 2.889 nan 8.150 nan 0.000 0.408 66 G N 0.656 109.572 108.800 0.193 0.000 2.250 66 G HA2 0.076 4.036 3.960 -0.000 0.000 0.196 66 G HA3 0.076 4.036 3.960 -0.000 0.000 0.196 66 G C -0.504 174.589 174.900 0.322 0.000 1.308 66 G CA -0.268 44.978 45.100 0.243 0.000 1.207 66 G HN 0.849 nan 8.290 nan 0.000 0.505 67 K N 0.742 121.256 120.400 0.190 0.000 2.349 67 K HA 0.420 4.740 4.320 -0.000 0.000 0.289 67 K C 1.252 177.731 176.600 -0.201 0.000 1.064 67 K CA -0.291 56.015 56.287 0.032 0.000 0.947 67 K CB 0.241 32.704 32.500 -0.062 0.000 1.007 67 K HN 0.421 nan 8.250 nan 0.000 0.478 68 F N 5.326 125.008 119.950 -0.447 0.000 2.027 68 F HA -0.362 4.165 4.527 0.000 0.000 0.297 68 F C 1.717 176.982 175.800 -0.892 0.000 1.129 68 F CA 2.693 60.054 58.000 -1.063 0.000 1.195 68 F CB -0.430 38.278 39.000 -0.486 0.000 0.960 68 F HN 0.812 nan 8.300 nan 0.000 0.485 69 N N -0.471 117.971 118.700 -0.430 0.000 2.334 69 N HA -0.228 4.512 4.740 -0.000 0.000 0.187 69 N C 1.396 176.603 175.510 -0.506 0.000 1.016 69 N CA 1.934 54.733 53.050 -0.418 0.000 0.879 69 N CB -0.658 37.740 38.487 -0.147 0.000 0.965 69 N HN 0.590 nan 8.380 nan 0.000 0.438 70 E N -0.643 119.217 120.200 -0.566 0.000 2.086 70 E HA -0.044 4.306 4.350 -0.000 0.000 0.190 70 E C 1.292 177.676 176.600 -0.360 0.000 0.975 70 E CA 0.900 56.892 56.400 -0.680 0.000 0.813 70 E CB -0.146 28.989 29.700 -0.943 0.000 0.768 70 E HN 0.679 nan 8.360 nan 0.000 0.457 71 F N 0.486 120.300 119.950 -0.227 0.000 2.512 71 F HA 0.155 4.682 4.527 -0.000 0.000 0.296 71 F C 1.498 177.225 175.800 -0.121 0.000 1.110 71 F CA 0.601 58.563 58.000 -0.064 0.000 1.446 71 F CB -0.435 38.578 39.000 0.021 0.000 1.092 71 F HN -0.149 nan 8.300 nan 0.000 0.554 72 D N 0.495 120.583 120.400 -0.521 0.000 2.149 72 D HA -0.181 4.459 4.640 -0.000 0.000 0.201 72 D C 2.063 178.229 176.300 -0.223 0.000 0.972 72 D CA 1.102 54.827 54.000 -0.459 0.000 0.835 72 D CB -0.308 39.922 40.800 -0.950 0.000 0.966 72 D HN 0.187 nan 8.370 nan 0.000 0.476 73 N N -0.207 118.386 118.700 -0.178 0.000 2.120 73 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 73 N C 1.542 177.097 175.510 0.075 0.000 1.024 73 N CA 0.620 53.653 53.050 -0.028 0.000 0.852 73 N CB -0.039 38.469 38.487 0.037 0.000 1.003 73 N HN 0.196 nan 8.380 nan 0.000 0.424 74 L N 1.545 122.857 121.223 0.148 0.000 2.072 74 L HA -0.004 4.336 4.340 -0.000 0.000 0.205 74 L C 2.502 179.472 176.870 0.166 0.000 1.079 74 L CA 1.128 56.126 54.840 0.262 0.000 0.752 74 L CB -1.036 41.203 42.059 0.300 0.000 0.906 74 L HN 0.129 nan 8.230 nan 0.000 0.436 75 R N -0.427 119.977 120.500 -0.159 0.000 2.091 75 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 75 R C 2.394 178.540 176.300 -0.256 0.000 1.136 75 R CA 1.491 57.213 56.100 -0.629 0.000 0.959 75 R CB -0.030 29.844 30.300 -0.710 0.000 0.856 75 R HN 0.283 nan 8.270 nan 0.000 0.437 76 R N -0.945 119.478 120.500 -0.129 0.000 2.075 76 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 76 R C 2.377 178.674 176.300 -0.005 0.000 1.126 76 R CA 1.289 57.351 56.100 -0.063 0.000 0.963 76 R CB -0.462 29.810 30.300 -0.047 0.000 0.858 76 R HN 0.368 nan 8.270 nan 0.000 0.435 77 G N 0.014 108.838 108.800 0.040 0.000 2.422 77 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 77 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 77 G C 1.418 176.346 174.900 0.048 0.000 1.140 77 G CA 0.783 45.920 45.100 0.061 0.000 0.775 77 G HN 0.451 nan 8.290 nan 0.000 0.545 78 G N 0.977 109.803 108.800 0.043 0.000 2.394 78 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.215 78 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.215 78 G C 1.736 176.671 174.900 0.057 0.000 1.165 78 G CA 0.595 45.679 45.100 -0.027 0.000 0.784 78 G HN 0.419 nan 8.290 nan 0.000 0.535 79 I N 0.321 120.907 120.570 0.026 0.000 2.286 79 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 79 I C 2.821 178.972 176.117 0.056 0.000 1.115 79 I CA 1.365 62.690 61.300 0.042 0.000 1.392 79 I CB -0.089 37.906 38.000 -0.009 0.000 1.065 79 I HN 0.189 nan 8.210 nan 0.000 0.418 80 Q N 0.784 120.612 119.800 0.047 0.000 2.084 80 Q HA -0.253 4.087 4.340 -0.000 0.000 0.202 80 Q C 2.048 178.078 176.000 0.050 0.000 0.978 80 Q CA 1.999 57.827 55.803 0.042 0.000 0.844 80 Q CB -0.441 28.324 28.738 0.044 0.000 0.898 80 Q HN 0.486 nan 8.270 nan 0.000 0.426 81 F N 0.069 119.978 119.950 -0.067 0.000 2.084 81 F HA -0.031 4.496 4.527 -0.001 0.000 0.296 81 F C 1.971 177.710 175.800 -0.102 0.000 1.111 81 F CA 1.564 59.510 58.000 -0.090 0.000 1.224 81 F CB -0.769 38.141 39.000 -0.151 0.000 0.991 81 F HN 0.142 nan 8.300 nan 0.000 0.471 82 A N 0.088 122.878 122.820 -0.049 0.000 1.883 82 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 82 A C 1.979 179.376 177.584 -0.312 0.000 1.186 82 A CA 2.132 54.008 52.037 -0.269 0.000 0.624 82 A CB -1.107 17.818 19.000 -0.124 0.000 0.822 82 A HN 0.469 nan 8.150 nan 0.000 0.444 83 D N -0.838 119.552 120.400 -0.017 0.000 2.178 83 D HA -0.072 4.568 4.640 -0.000 0.000 0.202 83 D C 1.980 178.294 176.300 0.023 0.000 0.974 83 D CA 1.717 55.785 54.000 0.115 0.000 0.841 83 D CB -0.509 40.358 40.800 0.111 0.000 0.953 83 D HN 0.414 nan 8.370 nan 0.000 0.478 84 T N 0.853 115.356 114.554 -0.085 0.000 2.812 84 T HA -0.065 4.285 4.350 -0.000 0.000 0.264 84 T C 1.946 176.580 174.700 -0.111 0.000 1.042 84 T CA 0.621 62.673 62.100 -0.080 0.000 1.140 84 T CB 0.217 69.013 68.868 -0.120 0.000 0.870 84 T HN 0.011 nan 8.240 nan 0.000 0.445 85 R N 0.865 121.194 120.500 -0.285 0.000 2.075 85 R HA 0.043 4.382 4.340 -0.000 0.000 0.232 85 R C 2.799 179.077 176.300 -0.036 0.000 1.126 85 R CA 1.375 57.354 56.100 -0.202 0.000 0.963 85 R CB -1.280 28.735 30.300 -0.474 0.000 0.858 85 R HN 0.485 nan 8.270 nan 0.000 0.435 86 G N -0.607 108.132 108.800 -0.102 0.000 2.448 86 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.219 86 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.219 86 G C 1.338 176.328 174.900 0.150 0.000 1.127 86 G CA 0.438 45.577 45.100 0.064 0.000 0.766 86 G HN 0.348 nan 8.290 nan 0.000 0.552 87 Y N 1.431 121.721 120.300 -0.017 0.000 2.347 87 Y HA 0.361 4.911 4.550 -0.001 0.000 0.294 87 Y C 2.743 178.567 175.900 -0.126 0.000 1.117 87 Y CA 0.664 58.739 58.100 -0.042 0.000 1.184 87 Y CB -0.133 38.301 38.460 -0.044 0.000 1.047 87 Y HN 0.197 nan 8.280 nan 0.000 0.546 88 A N -1.197 121.479 122.820 -0.239 0.000 2.014 88 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 88 A C 0.788 177.857 177.584 -0.859 0.000 1.163 88 A CA 1.315 53.010 52.037 -0.570 0.000 0.652 88 A CB -0.545 18.093 19.000 -0.603 0.000 0.808 88 A HN 0.535 nan 8.150 nan 0.000 0.449 89 Y N -1.760 118.464 120.300 -0.126 0.000 2.641 89 Y HA 0.529 5.079 4.550 -0.001 0.000 0.108 89 Y C 0.180 176.034 175.900 -0.076 0.000 0.887 89 Y CA -0.368 57.674 58.100 -0.097 0.000 1.812 89 Y CB 0.083 38.493 38.460 -0.083 0.000 1.148 89 Y HN 0.203 nan 8.280 nan 0.000 0.271 90 D N -1.787 118.707 120.400 0.156 0.000 2.602 90 D HA 0.351 4.991 4.640 -0.000 0.000 0.236 90 D C 0.256 176.643 176.300 0.145 0.000 1.209 90 D CA -0.521 53.541 54.000 0.103 0.000 0.831 90 D CB 1.425 42.268 40.800 0.071 0.000 1.478 90 D HN 0.174 nan 8.370 nan 0.000 0.438 91 R N 0.469 121.088 120.500 0.198 0.000 2.103 91 R HA -0.077 4.263 4.340 -0.000 0.000 0.242 91 R C 1.520 178.004 176.300 0.308 0.000 1.142 91 R CA 0.999 57.308 56.100 0.349 0.000 0.960 91 R CB -0.147 30.335 30.300 0.304 0.000 0.858 91 R HN 0.311 nan 8.270 nan 0.000 0.439 92 R N 0.705 121.307 120.500 0.170 0.000 2.339 92 R HA -0.047 4.293 4.340 -0.000 0.000 0.199 92 R C 0.467 176.820 176.300 0.090 0.000 1.018 92 R CA 0.576 56.733 56.100 0.095 0.000 1.036 92 R CB 0.092 30.333 30.300 -0.099 0.000 0.899 92 R HN 0.315 nan 8.270 nan 0.000 0.473 93 D N 0.017 120.467 120.400 0.083 0.000 2.349 93 D HA 0.038 4.678 4.640 -0.000 0.000 0.214 93 D C -0.049 176.247 176.300 -0.008 0.000 1.063 93 D CA 0.319 54.332 54.000 0.022 0.000 0.847 93 D CB 0.775 41.574 40.800 -0.001 0.000 0.933 93 D HN -0.094 nan 8.370 nan 0.000 0.513 94 V N 1.745 121.662 119.914 0.006 0.000 2.407 94 V HA 0.298 4.418 4.120 -0.000 0.000 0.278 94 V C 0.681 176.810 176.094 0.057 0.000 1.037 94 V CA -0.212 62.039 62.300 -0.082 0.000 0.900 94 V CB 1.433 33.004 31.823 -0.421 0.000 0.983 94 V HN 0.127 nan 8.190 nan 0.000 0.459 95 T N 1.238 115.821 114.554 0.048 0.000 2.907 95 T HA 0.568 4.918 4.350 -0.000 0.000 0.290 95 T C 1.138 175.879 174.700 0.070 0.000 1.066 95 T CA 0.043 62.197 62.100 0.090 0.000 1.012 95 T CB 1.865 70.778 68.868 0.074 0.000 1.184 95 T HN 0.611 nan 8.240 nan 0.000 0.522 96 G N -0.034 108.831 108.800 0.109 0.000 2.422 96 G HA2 -0.120 3.839 3.960 -0.000 0.000 0.218 96 G HA3 -0.120 3.839 3.960 -0.000 0.000 0.218 96 G C 1.444 176.232 174.900 -0.186 0.000 1.140 96 G CA 0.509 45.669 45.100 0.099 0.000 0.775 96 G HN 0.821 nan 8.290 nan 0.000 0.545 97 R N 0.088 120.450 120.500 -0.230 0.000 2.081 97 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 97 R C 2.544 178.660 176.300 -0.307 0.000 1.131 97 R CA 1.763 57.582 56.100 -0.469 0.000 0.960 97 R CB -0.386 29.827 30.300 -0.145 0.000 0.856 97 R HN 0.434 nan 8.270 nan 0.000 0.436 98 Q N 0.197 119.911 119.800 -0.145 0.000 2.061 98 Q HA -0.162 4.177 4.340 -0.000 0.000 0.204 98 Q C 2.281 178.185 176.000 -0.160 0.000 0.984 98 Q CA 1.746 57.499 55.803 -0.084 0.000 0.846 98 Q CB -0.026 28.733 28.738 0.035 0.000 0.902 98 Q HN 0.356 nan 8.270 nan 0.000 0.421 99 L N -0.458 120.682 121.223 -0.139 0.000 2.093 99 L HA -0.141 4.198 4.340 -0.000 0.000 0.208 99 L C 2.381 179.108 176.870 -0.240 0.000 1.085 99 L CA 1.005 55.705 54.840 -0.232 0.000 0.755 99 L CB -0.403 41.628 42.059 -0.046 0.000 0.904 99 L HN 0.214 nan 8.230 nan 0.000 0.435 100 A N -0.247 122.465 122.820 -0.180 0.000 1.902 100 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 100 A C 2.160 179.664 177.584 -0.133 0.000 1.181 100 A CA 1.879 53.844 52.037 -0.119 0.000 0.623 100 A CB -0.649 18.087 19.000 -0.439 0.000 0.818 100 A HN 0.442 nan 8.150 nan 0.000 0.443 101 N N 0.115 118.679 118.700 -0.227 0.000 2.084 101 N HA -0.128 4.612 4.740 -0.000 0.000 0.190 101 N C 1.719 177.098 175.510 -0.219 0.000 1.030 101 N CA 1.670 54.605 53.050 -0.192 0.000 0.849 101 N CB -0.359 38.014 38.487 -0.190 0.000 1.012 101 N HN 0.211 nan 8.380 nan 0.000 0.423 102 V N 0.319 120.008 119.914 -0.376 0.000 2.667 102 V HA -0.162 3.958 4.120 -0.000 0.000 0.252 102 V C 1.494 177.385 176.094 -0.338 0.000 1.065 102 V CA 1.222 63.213 62.300 -0.515 0.000 1.083 102 V CB -0.532 30.630 31.823 -1.102 0.000 0.692 102 V HN 0.256 nan 8.190 nan 0.000 0.468 103 Y N 0.364 120.551 120.300 -0.189 0.000 2.263 103 Y HA 0.043 4.593 4.550 0.000 0.000 0.292 103 Y C 2.454 178.303 175.900 -0.083 0.000 1.130 103 Y CA 0.809 58.853 58.100 -0.092 0.000 1.179 103 Y CB -1.052 37.394 38.460 -0.024 0.000 0.998 103 Y HN 0.282 nan 8.280 nan 0.000 0.532 104 A N -0.206 122.646 122.820 0.053 0.000 1.877 104 A HA -0.278 4.042 4.320 -0.000 0.000 0.216 104 A C 2.234 179.799 177.584 -0.031 0.000 1.186 104 A CA 1.929 53.960 52.037 -0.011 0.000 0.620 104 A CB -0.854 18.119 19.000 -0.045 0.000 0.822 104 A HN 0.501 nan 8.150 nan 0.000 0.443 105 Q N -0.952 118.813 119.800 -0.057 0.000 2.084 105 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 105 Q C 2.023 177.997 176.000 -0.043 0.000 0.978 105 Q CA 2.056 57.823 55.803 -0.060 0.000 0.844 105 Q CB -0.216 28.466 28.738 -0.093 0.000 0.898 105 Q HN 0.634 nan 8.270 nan 0.000 0.426 106 T N 1.238 115.770 114.554 -0.036 0.000 2.770 106 T HA -0.088 4.262 4.350 -0.000 0.000 0.263 106 T C 1.679 176.368 174.700 -0.019 0.000 1.039 106 T CA 0.641 62.728 62.100 -0.022 0.000 1.142 106 T CB -0.091 68.786 68.868 0.015 0.000 0.868 106 T HN 0.145 nan 8.240 nan 0.000 0.435 107 L N 1.405 122.640 121.223 0.019 0.000 2.083 107 L HA 0.060 4.400 4.340 -0.000 0.000 0.209 107 L C 2.804 179.696 176.870 0.037 0.000 1.083 107 L CA 1.693 56.545 54.840 0.020 0.000 0.752 107 L CB -1.736 40.345 42.059 0.037 0.000 0.899 107 L HN 0.374 nan 8.230 nan 0.000 0.433 108 G N -1.657 107.152 108.800 0.016 0.000 2.418 108 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 108 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 108 G C 1.547 176.497 174.900 0.084 0.000 1.158 108 G CA 1.238 46.365 45.100 0.045 0.000 0.771 108 G HN 0.378 nan 8.290 nan 0.000 0.545 109 T N 1.274 115.845 114.554 0.027 0.000 2.777 109 T HA -0.016 4.334 4.350 -0.000 0.000 0.266 109 T C 2.385 177.084 174.700 -0.002 0.000 1.040 109 T CA 0.866 62.972 62.100 0.009 0.000 1.141 109 T CB -0.116 68.740 68.868 -0.020 0.000 0.868 109 T HN 0.240 nan 8.240 nan 0.000 0.444 110 I N 0.230 120.778 120.570 -0.037 0.000 2.226 110 I HA -0.110 4.060 4.170 -0.000 0.000 0.245 110 I C 2.093 178.219 176.117 0.015 0.000 1.100 110 I CA 1.180 62.419 61.300 -0.102 0.000 1.374 110 I CB -0.327 37.474 38.000 -0.331 0.000 1.057 110 I HN 0.133 nan 8.210 nan 0.000 0.413 111 F N 1.266 121.195 119.950 -0.036 0.000 2.171 111 F HA -0.229 4.297 4.527 -0.000 0.000 0.300 111 F C 2.445 178.257 175.800 0.020 0.000 1.090 111 F CA 1.863 59.880 58.000 0.028 0.000 1.293 111 F CB -0.317 38.721 39.000 0.064 0.000 1.013 111 F HN -0.071 nan 8.300 nan 0.000 0.486 112 T N -0.893 113.694 114.554 0.056 0.000 2.866 112 T HA -0.056 4.294 4.350 -0.000 0.000 0.250 112 T C 1.650 176.317 174.700 -0.054 0.000 1.033 112 T CA 1.252 63.339 62.100 -0.022 0.000 1.145 112 T CB -0.058 68.842 68.868 0.054 0.000 0.866 112 T HN 0.061 nan 8.240 nan 0.000 0.434 113 E N 1.136 121.318 120.200 -0.030 0.000 2.076 113 E HA 0.077 4.427 4.350 -0.000 0.000 0.190 113 E C 1.095 177.671 176.600 -0.041 0.000 0.979 113 E CA 0.695 57.075 56.400 -0.034 0.000 0.807 113 E CB 0.079 29.764 29.700 -0.024 0.000 0.761 113 E HN 0.508 nan 8.360 nan 0.000 0.454 114 Q N -0.688 119.083 119.800 -0.047 0.000 2.382 114 Q HA 0.289 4.629 4.340 -0.000 0.000 0.229 114 Q C 1.034 177.016 176.000 -0.030 0.000 1.006 114 Q CA 0.128 55.911 55.803 -0.032 0.000 0.916 114 Q CB 1.043 29.763 28.738 -0.030 0.000 1.235 114 Q HN 0.215 nan 8.270 nan 0.000 0.512 115 A N 1.742 124.558 122.820 -0.006 0.000 1.933 115 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 115 A C 0.778 178.359 177.584 -0.006 0.000 1.175 115 A CA 1.468 53.500 52.037 -0.007 0.000 0.628 115 A CB 0.119 19.124 19.000 0.007 0.000 0.814 115 A HN 0.568 nan 8.150 nan 0.000 0.444 116 K N -0.455 119.960 120.400 0.026 0.000 2.469 116 K HA 0.447 4.767 4.320 -0.000 0.000 0.254 116 K C -3.201 173.455 176.600 0.094 0.000 0.939 116 K CA -2.395 53.918 56.287 0.043 0.000 0.812 116 K CB 2.308 34.847 32.500 0.065 0.000 1.301 116 K HN -0.032 nan 8.250 nan 0.000 0.433 117 P HA 0.117 nan 4.420 nan 0.000 0.279 117 P C -1.056 176.460 177.300 0.360 0.000 1.252 117 P CA -0.370 62.849 63.100 0.198 0.000 0.811 117 P CB 0.423 32.247 31.700 0.208 0.000 1.035 118 Y N 0.426 120.821 120.300 0.158 0.000 2.359 118 Y HA 0.097 4.647 4.550 0.000 0.000 0.334 118 Y C 1.265 177.246 175.900 0.135 0.000 1.058 118 Y CA -0.393 57.783 58.100 0.128 0.000 1.244 118 Y CB 0.051 38.589 38.460 0.131 0.000 1.187 118 Y HN 0.367 nan 8.280 nan 0.000 0.510 119 E N 3.237 123.543 120.200 0.177 0.000 2.261 119 E HA 0.304 4.654 4.350 -0.000 0.000 0.308 119 E C -0.560 176.124 176.600 0.139 0.000 1.400 119 E CA -0.295 56.170 56.400 0.108 0.000 1.542 119 E CB -0.017 29.709 29.700 0.044 0.000 1.369 119 E HN 0.378 nan 8.360 nan 0.000 0.493 120 V N -2.074 117.964 119.914 0.207 0.000 3.102 120 V HA 0.606 4.726 4.120 -0.000 0.000 0.312 120 V C -0.709 175.473 176.094 0.146 0.000 1.135 120 V CA -1.028 61.385 62.300 0.190 0.000 1.022 120 V CB 2.451 34.413 31.823 0.231 0.000 1.056 120 V HN 0.235 nan 8.190 nan 0.000 0.436 121 E N 1.378 121.599 120.200 0.036 0.000 2.274 121 E HA 0.609 4.959 4.350 -0.000 0.000 0.269 121 E C -2.127 174.373 176.600 -0.168 0.000 0.891 121 E CA -0.654 55.731 56.400 -0.025 0.000 0.784 121 E CB 1.981 31.682 29.700 0.003 0.000 1.225 121 E HN 0.697 nan 8.360 nan 0.000 0.412 122 L N 2.733 123.828 121.223 -0.212 0.000 2.334 122 L HA 0.539 4.879 4.340 -0.000 0.000 0.273 122 L C -0.678 176.021 176.870 -0.285 0.000 1.013 122 L CA -0.841 53.761 54.840 -0.396 0.000 0.816 122 L CB 1.648 43.430 42.059 -0.463 0.000 1.278 122 L HN 0.659 nan 8.230 nan 0.000 0.431 123 C N 2.947 122.035 119.300 -0.354 0.000 2.396 123 C HA 0.835 5.295 4.460 -0.000 0.000 0.321 123 C C -0.697 174.279 174.990 -0.023 0.000 1.233 123 C CA -0.488 58.467 59.018 -0.107 0.000 1.440 123 C CB 0.767 28.504 27.740 -0.004 0.000 2.110 123 C HN 0.522 nan 8.230 nan 0.000 0.473 124 V N 5.747 125.766 119.914 0.175 0.000 2.448 124 V HA 0.831 4.951 4.120 -0.000 0.000 0.295 124 V C 0.415 176.745 176.094 0.394 0.000 1.025 124 V CA -0.055 62.430 62.300 0.308 0.000 0.859 124 V CB 1.424 33.445 31.823 0.329 0.000 0.988 124 V HN 1.146 nan 8.190 nan 0.000 0.431 125 A N 4.144 127.217 122.820 0.422 0.000 2.401 125 A HA 0.902 5.222 4.320 -0.000 0.000 0.310 125 A C -0.727 177.047 177.584 0.316 0.000 1.075 125 A CA -0.605 51.640 52.037 0.346 0.000 0.746 125 A CB 1.762 20.950 19.000 0.314 0.000 1.277 125 A HN 0.796 nan 8.150 nan 0.000 0.425 126 E N 0.898 121.232 120.200 0.225 0.000 2.292 126 E HA 0.574 4.924 4.350 -0.000 0.000 0.272 126 E C -1.165 175.496 176.600 0.101 0.000 0.881 126 E CA -0.662 55.847 56.400 0.182 0.000 0.754 126 E CB 2.080 31.901 29.700 0.202 0.000 1.201 126 E HN 0.776 nan 8.360 nan 0.000 0.425 127 V N 0.322 120.277 119.914 0.069 0.000 3.096 127 V HA 0.913 5.033 4.120 -0.000 0.000 0.319 127 V C 0.251 176.340 176.094 -0.008 0.000 1.103 127 V CA -0.695 61.618 62.300 0.022 0.000 1.016 127 V CB 1.208 33.039 31.823 0.014 0.000 1.090 127 V HN 0.801 nan 8.190 nan 0.000 0.449 128 A N 0.570 123.391 122.820 0.002 0.000 2.366 128 A HA 0.409 4.729 4.320 -0.000 0.000 0.249 128 A C 0.362 177.953 177.584 0.012 0.000 1.084 128 A CA -0.310 51.746 52.037 0.031 0.000 0.794 128 A CB -0.362 18.666 19.000 0.047 0.000 1.034 128 A HN 0.998 nan 8.150 nan 0.000 0.491 129 H N -0.693 118.429 119.070 0.086 0.000 2.679 129 H HA 0.067 4.623 4.556 -0.000 0.000 0.369 129 H C -0.519 174.889 175.328 0.133 0.000 1.178 129 H CA 0.441 56.559 56.048 0.117 0.000 1.419 129 H CB 0.365 30.192 29.762 0.107 0.000 1.458 129 H HN 0.664 nan 8.280 nan 0.000 0.605 130 Y N 0.564 120.953 120.300 0.147 0.000 2.805 130 Y HA -0.014 4.536 4.550 -0.000 0.000 0.331 130 Y C 1.379 177.324 175.900 0.075 0.000 1.241 130 Y CA 1.249 59.400 58.100 0.085 0.000 1.546 130 Y CB -0.166 38.337 38.460 0.072 0.000 1.248 130 Y HN 0.964 nan 8.280 nan 0.000 0.559 131 G N 3.825 112.349 108.800 -0.461 0.000 2.155 131 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 131 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 131 G C 0.073 174.894 174.900 -0.133 0.000 0.983 131 G CA 0.353 45.224 45.100 -0.383 0.000 0.676 131 G HN 0.676 nan 8.290 nan 0.000 0.528 132 E N -0.441 119.733 120.200 -0.043 0.000 2.212 132 E HA 0.615 4.965 4.350 -0.000 0.000 0.270 132 E C -0.382 176.218 176.600 -0.001 0.000 0.956 132 E CA -0.406 55.999 56.400 0.008 0.000 0.825 132 E CB 1.352 31.102 29.700 0.082 0.000 1.167 132 E HN 0.048 nan 8.360 nan 0.000 0.400 133 T N 3.125 117.680 114.554 0.002 0.000 2.821 133 T HA 0.369 4.718 4.350 -0.000 0.000 0.307 133 T C -1.179 173.528 174.700 0.012 0.000 1.034 133 T CA -0.427 61.672 62.100 -0.002 0.000 0.953 133 T CB 0.038 68.899 68.868 -0.013 0.000 0.968 133 T HN 0.349 nan 8.240 nan 0.000 0.462 134 K N 4.172 124.581 120.400 0.015 0.000 2.557 134 K HA 0.354 4.674 4.320 -0.000 0.000 0.257 134 K C -0.665 175.941 176.600 0.010 0.000 0.933 134 K CA -0.825 55.474 56.287 0.021 0.000 0.820 134 K CB 1.578 34.106 32.500 0.046 0.000 1.330 134 K HN 0.533 nan 8.250 nan 0.000 0.432 135 R N 3.053 123.556 120.500 0.005 0.000 2.537 135 R HA 0.156 4.496 4.340 -0.000 0.000 0.280 135 R C -2.238 174.057 176.300 -0.009 0.000 1.058 135 R CA -1.457 54.642 56.100 -0.002 0.000 1.057 135 R CB 0.160 30.457 30.300 -0.006 0.000 0.973 135 R HN 0.346 nan 8.270 nan 0.000 0.438 136 P HA -0.044 nan 4.420 nan 0.000 0.266 136 P C -0.918 176.351 177.300 -0.050 0.000 1.195 136 P CA 0.376 63.465 63.100 -0.018 0.000 0.768 136 P CB 0.578 32.266 31.700 -0.021 0.000 0.838 137 E N 1.677 121.851 120.200 -0.044 0.000 2.171 137 E HA 0.501 4.851 4.350 -0.000 0.000 0.271 137 E C -0.876 175.608 176.600 -0.192 0.000 0.916 137 E CA -0.526 55.782 56.400 -0.155 0.000 0.774 137 E CB 0.910 30.578 29.700 -0.053 0.000 1.128 137 E HN 0.300 nan 8.360 nan 0.000 0.403 138 L N 3.739 124.726 121.223 -0.393 0.000 2.381 138 L HA 0.485 4.825 4.340 -0.000 0.000 0.274 138 L C -1.355 175.242 176.870 -0.456 0.000 0.988 138 L CA -0.762 53.920 54.840 -0.263 0.000 0.824 138 L CB 0.932 42.885 42.059 -0.177 0.000 1.263 138 L HN 0.536 nan 8.230 nan 0.000 0.410 139 Y N 1.928 122.231 120.300 0.006 0.000 2.409 139 Y HA 0.558 5.108 4.550 0.000 0.000 0.343 139 Y C -0.126 175.759 175.900 -0.026 0.000 0.973 139 Y CA -0.740 57.352 58.100 -0.012 0.000 1.064 139 Y CB 2.003 40.473 38.460 0.017 0.000 1.207 139 Y HN 0.429 nan 8.280 nan 0.000 0.452 140 R N 3.758 124.309 120.500 0.086 0.000 2.343 140 R HA 0.655 4.995 4.340 -0.000 0.000 0.320 140 R C -1.920 174.382 176.300 0.004 0.000 0.956 140 R CA -0.640 55.466 56.100 0.010 0.000 0.836 140 R CB 0.542 30.819 30.300 -0.038 0.000 1.151 140 R HN 0.748 nan 8.270 nan 0.000 0.450 141 I N 3.746 124.300 120.570 -0.027 0.000 2.406 141 I HA 0.250 4.420 4.170 -0.000 0.000 0.290 141 I C 0.525 176.590 176.117 -0.088 0.000 0.999 141 I CA -0.330 60.942 61.300 -0.046 0.000 1.124 141 I CB 2.103 40.097 38.000 -0.011 0.000 1.289 141 I HN 0.652 nan 8.210 nan 0.000 0.441 142 T N 1.276 115.744 114.554 -0.143 0.000 2.923 142 T HA 0.314 4.664 4.350 -0.000 0.000 0.281 142 T C 1.249 175.824 174.700 -0.208 0.000 0.995 142 T CA -0.419 61.563 62.100 -0.197 0.000 0.985 142 T CB 0.517 69.154 68.868 -0.385 0.000 1.114 142 T HN 0.587 nan 8.240 nan 0.000 0.548 143 Y N 0.661 120.926 120.300 -0.058 0.000 2.228 143 Y HA -0.154 4.396 4.550 -0.000 0.000 0.285 143 Y C 1.745 177.543 175.900 -0.170 0.000 1.178 143 Y CA 1.643 59.725 58.100 -0.030 0.000 1.202 143 Y CB -1.090 37.393 38.460 0.039 0.000 0.974 143 Y HN 0.671 nan 8.280 nan 0.000 0.527 144 D N -0.737 119.230 120.400 -0.722 0.000 2.339 144 D HA 0.148 4.788 4.640 -0.000 0.000 0.217 144 D C 1.734 177.782 176.300 -0.418 0.000 1.050 144 D CA 0.644 54.108 54.000 -0.893 0.000 0.856 144 D CB 0.049 40.108 40.800 -1.234 0.000 0.922 144 D HN 0.594 nan 8.370 nan 0.000 0.518 145 G N 0.022 108.654 108.800 -0.280 0.000 2.157 145 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.239 145 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.239 145 G C 0.126 174.930 174.900 -0.159 0.000 0.982 145 G CA 0.108 45.115 45.100 -0.155 0.000 0.650 145 G HN 0.366 nan 8.290 nan 0.000 0.527 146 S N 0.087 115.650 115.700 -0.228 0.000 2.531 146 S HA 0.565 5.035 4.470 -0.000 0.000 0.279 146 S C 0.242 174.771 174.600 -0.119 0.000 1.305 146 S CA 0.080 58.173 58.200 -0.177 0.000 1.058 146 S CB 1.537 64.602 63.200 -0.224 0.000 0.899 146 S HN 0.755 nan 8.310 nan 0.000 0.493 147 I N 2.585 123.112 120.570 -0.071 0.000 2.436 147 I HA 0.707 4.877 4.170 -0.000 0.000 0.289 147 I C -0.624 175.493 176.117 -0.000 0.000 1.010 147 I CA -0.700 60.588 61.300 -0.019 0.000 1.098 147 I CB 1.094 39.092 38.000 -0.003 0.000 1.266 147 I HN 0.657 nan 8.210 nan 0.000 0.434 148 A N 5.032 127.861 122.820 0.015 0.000 2.355 148 A HA 0.478 4.798 4.320 -0.000 0.000 0.317 148 A C -1.320 176.261 177.584 -0.005 0.000 1.094 148 A CA -0.584 51.445 52.037 -0.013 0.000 0.764 148 A CB 1.327 20.290 19.000 -0.061 0.000 1.230 148 A HN 0.713 nan 8.150 nan 0.000 0.448 149 D N 2.004 122.372 120.400 -0.054 0.000 2.380 149 D HA 0.288 4.928 4.640 -0.000 0.000 0.230 149 D C -0.417 175.731 176.300 -0.254 0.000 1.154 149 D CA 0.125 54.010 54.000 -0.192 0.000 0.859 149 D CB 0.589 41.308 40.800 -0.136 0.000 1.045 149 D HN 0.377 nan 8.370 nan 0.000 0.495 150 E N 4.325 124.338 120.200 -0.311 0.000 2.216 150 E HA 0.201 4.551 4.350 -0.000 0.000 0.279 150 E C -1.619 174.752 176.600 -0.383 0.000 0.997 150 E CA -1.718 54.479 56.400 -0.339 0.000 0.817 150 E CB 1.768 31.266 29.700 -0.336 0.000 1.096 150 E HN 0.412 nan 8.360 nan 0.000 0.393 151 P HA 0.058 nan 4.420 nan 0.000 0.234 151 P C 0.470 177.448 177.300 -0.536 0.000 1.175 151 P CA 0.934 63.728 63.100 -0.508 0.000 0.801 151 P CB 0.634 31.963 31.700 -0.618 0.000 0.891 152 H N -1.137 117.721 119.070 -0.354 0.000 2.326 152 H HA 0.285 4.841 4.556 0.000 0.000 0.272 152 H C 0.406 175.505 175.328 -0.383 0.000 0.949 152 H CA -0.045 55.734 56.048 -0.449 0.000 1.175 152 H CB 0.322 29.695 29.762 -0.647 0.000 1.462 152 H HN 0.073 nan 8.280 nan 0.000 0.514 153 F N -0.840 118.958 119.950 -0.253 0.000 2.645 153 F HA 0.690 5.217 4.527 0.000 0.000 0.310 153 F C -1.720 174.009 175.800 -0.118 0.000 1.102 153 F CA -1.441 56.448 58.000 -0.185 0.000 0.952 153 F CB 1.279 40.159 39.000 -0.200 0.000 1.326 153 F HN -0.305 nan 8.300 nan 0.000 0.456 154 V N 2.056 122.026 119.914 0.092 0.000 2.709 154 V HA 0.733 4.853 4.120 -0.000 0.000 0.308 154 V C -1.074 175.104 176.094 0.139 0.000 1.062 154 V CA -0.824 61.501 62.300 0.041 0.000 0.901 154 V CB 1.924 33.750 31.823 0.005 0.000 1.003 154 V HN 0.802 nan 8.190 nan 0.000 0.425 155 V N 5.555 125.539 119.914 0.118 0.000 2.577 155 V HA 0.618 4.738 4.120 -0.000 0.000 0.303 155 V C -0.381 175.742 176.094 0.050 0.000 1.042 155 V CA -0.360 62.001 62.300 0.102 0.000 0.872 155 V CB 1.783 33.683 31.823 0.129 0.000 0.998 155 V HN 0.880 nan 8.190 nan 0.000 0.423 156 M N 2.846 122.462 119.600 0.027 0.000 2.518 156 M HA 0.809 5.289 4.480 -0.000 0.000 0.300 156 M C 0.340 176.643 176.300 0.005 0.000 1.175 156 M CA -0.308 54.993 55.300 0.002 0.000 0.890 156 M CB 2.385 34.960 32.600 -0.042 0.000 1.710 156 M HN 0.944 nan 8.290 nan 0.000 0.453 157 G N 0.883 109.691 108.800 0.014 0.000 2.785 157 G HA2 0.270 4.230 3.960 -0.000 0.000 0.685 157 G HA3 0.270 4.230 3.960 -0.000 0.000 0.685 157 G C 0.171 175.087 174.900 0.028 0.000 1.480 157 G CA -0.105 45.009 45.100 0.022 0.000 0.915 157 G HN 1.618 nan 8.290 nan 0.000 0.576 158 G N -0.261 108.558 108.800 0.031 0.000 2.566 158 G HA2 0.089 4.049 3.960 -0.000 0.000 0.280 158 G HA3 0.089 4.049 3.960 -0.000 0.000 0.280 158 G C 0.629 175.545 174.900 0.027 0.000 1.225 158 G CA 0.939 46.055 45.100 0.027 0.000 0.966 158 G HN 2.287 nan 8.290 nan 0.000 0.560 159 T N 1.379 115.947 114.554 0.023 0.000 3.766 159 T HA 0.433 4.783 4.350 -0.000 0.000 0.327 159 T C 1.897 176.612 174.700 0.024 0.000 1.595 159 T CA 1.045 63.158 62.100 0.022 0.000 1.204 159 T CB 0.056 68.934 68.868 0.017 0.000 1.245 159 T HN 1.194 nan 8.240 nan 0.000 0.875 160 T N -0.274 114.298 114.554 0.031 0.000 2.788 160 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 160 T C 1.728 176.452 174.700 0.041 0.000 1.044 160 T CA 0.740 62.863 62.100 0.039 0.000 1.139 160 T CB -0.027 68.868 68.868 0.045 0.000 0.867 160 T HN 0.314 nan 8.240 nan 0.000 0.454 161 E N 2.067 122.288 120.200 0.036 0.000 2.058 161 E HA -0.033 4.316 4.350 -0.000 0.000 0.194 161 E C -0.104 176.513 176.600 0.028 0.000 0.997 161 E CA 1.423 57.845 56.400 0.037 0.000 0.801 161 E CB -1.602 28.116 29.700 0.030 0.000 0.746 161 E HN 0.477 nan 8.360 nan 0.000 0.450 162 P HA -0.069 nan 4.420 nan 0.000 0.216 162 P C 1.709 179.007 177.300 -0.003 0.000 1.153 162 P CA 0.985 64.088 63.100 0.006 0.000 0.848 162 P CB -0.129 31.573 31.700 0.005 0.000 0.787 163 I N -0.411 120.160 120.570 0.002 0.000 2.208 163 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 163 I C 2.371 178.465 176.117 -0.038 0.000 1.097 163 I CA 1.640 62.931 61.300 -0.015 0.000 1.363 163 I CB -0.978 37.022 38.000 0.000 0.000 1.051 163 I HN -0.090 nan 8.210 nan 0.000 0.413 164 A N 1.061 123.890 122.820 0.015 0.000 1.902 164 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 164 A C 2.087 179.668 177.584 -0.005 0.000 1.181 164 A CA 1.840 53.913 52.037 0.061 0.000 0.623 164 A CB -0.635 18.477 19.000 0.187 0.000 0.818 164 A HN 0.416 nan 8.150 nan 0.000 0.443 165 N N 0.554 119.257 118.700 0.006 0.000 2.120 165 N HA -0.103 4.637 4.740 -0.000 0.000 0.188 165 N C 1.900 177.377 175.510 -0.055 0.000 1.024 165 N CA 1.557 54.605 53.050 -0.002 0.000 0.852 165 N CB -0.610 37.882 38.487 0.008 0.000 1.003 165 N HN 0.467 nan 8.380 nan 0.000 0.424 166 A N 1.318 124.093 122.820 -0.075 0.000 1.902 166 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 166 A C 2.411 179.894 177.584 -0.168 0.000 1.181 166 A CA 0.924 52.905 52.037 -0.094 0.000 0.623 166 A CB -0.769 18.184 19.000 -0.079 0.000 0.818 166 A HN 0.208 nan 8.150 nan 0.000 0.443 167 L N -0.860 120.181 121.223 -0.302 0.000 2.046 167 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 167 L C 2.663 179.206 176.870 -0.544 0.000 1.077 167 L CA 1.807 56.311 54.840 -0.559 0.000 0.747 167 L CB -0.357 41.035 42.059 -1.112 0.000 0.896 167 L HN 0.417 nan 8.230 nan 0.000 0.432 168 K N -0.073 120.093 120.400 -0.389 0.000 2.057 168 K HA -0.251 4.069 4.320 -0.000 0.000 0.207 168 K C 2.109 178.707 176.600 -0.004 0.000 1.049 168 K CA 1.562 57.828 56.287 -0.036 0.000 0.931 168 K CB -0.021 32.555 32.500 0.127 0.000 0.714 168 K HN 0.276 nan 8.250 nan 0.000 0.440 169 E N 0.301 120.476 120.200 -0.041 0.000 2.072 169 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 169 E C 1.138 177.722 176.600 -0.026 0.000 0.985 169 E CA 1.594 57.981 56.400 -0.021 0.000 0.801 169 E CB 0.061 29.744 29.700 -0.028 0.000 0.750 169 E HN 0.302 nan 8.360 nan 0.000 0.452 170 S N -0.724 114.945 115.700 -0.051 0.000 2.575 170 S HA 0.054 4.524 4.470 -0.000 0.000 0.237 170 S C 0.063 174.642 174.600 -0.034 0.000 0.975 170 S CA -0.782 57.389 58.200 -0.048 0.000 0.960 170 S CB -0.336 62.826 63.200 -0.062 0.000 0.822 170 S HN 0.279 nan 8.310 nan 0.000 0.472 171 Y N 2.720 122.940 120.300 -0.133 0.000 2.377 171 Y HA 0.538 5.088 4.550 0.000 0.000 0.330 171 Y C -0.012 175.832 175.900 -0.094 0.000 1.108 171 Y CA -0.691 57.339 58.100 -0.116 0.000 1.308 171 Y CB 0.497 38.902 38.460 -0.091 0.000 1.216 171 Y HN 0.356 nan 8.280 nan 0.000 0.518 172 A N 5.597 127.905 122.820 -0.854 0.000 2.356 172 A HA 0.440 4.760 4.320 -0.000 0.000 0.310 172 A C -0.835 176.224 177.584 -0.875 0.000 1.075 172 A CA -0.921 50.732 52.037 -0.639 0.000 0.746 172 A CB 0.816 19.621 19.000 -0.325 0.000 1.221 172 A HN 0.788 nan 8.150 nan 0.000 0.443 173 E N 2.156 122.054 120.200 -0.504 0.000 2.414 173 E HA 0.162 4.512 4.350 -0.000 0.000 0.263 173 E C 0.103 176.618 176.600 -0.142 0.000 1.000 173 E CA 0.461 56.719 56.400 -0.237 0.000 0.914 173 E CB 0.086 29.768 29.700 -0.029 0.000 0.948 173 E HN 0.562 nan 8.360 nan 0.000 0.444 174 N N 1.378 120.051 118.700 -0.045 0.000 2.727 174 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 174 N C -1.189 174.319 175.510 -0.002 0.000 1.048 174 N CA 0.919 53.965 53.050 -0.007 0.000 0.714 174 N CB -1.451 37.028 38.487 -0.014 0.000 0.959 174 N HN 0.538 nan 8.380 nan 0.000 0.544 175 A N -0.178 122.633 122.820 -0.015 0.000 2.366 175 A HA 0.477 4.797 4.320 -0.000 0.000 0.249 175 A C 0.976 178.618 177.584 0.098 0.000 1.084 175 A CA 0.325 52.353 52.037 -0.016 0.000 0.794 175 A CB 0.533 19.475 19.000 -0.097 0.000 1.034 175 A HN 0.405 nan 8.150 nan 0.000 0.491 176 S N -0.210 115.515 115.700 0.042 0.000 2.579 176 S HA 0.141 4.611 4.470 -0.000 0.000 0.275 176 S C 1.187 175.776 174.600 -0.018 0.000 1.345 176 S CA -0.058 58.178 58.200 0.060 0.000 1.031 176 S CB 0.223 63.429 63.200 0.011 0.000 0.892 176 S HN 1.143 nan 8.310 nan 0.000 0.529 177 L N 4.577 125.773 121.223 -0.045 0.000 2.046 177 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 177 L C 2.385 179.122 176.870 -0.221 0.000 1.077 177 L CA 2.378 57.025 54.840 -0.322 0.000 0.747 177 L CB -1.438 40.508 42.059 -0.188 0.000 0.896 177 L HN 0.891 nan 8.230 nan 0.000 0.432 178 T N -0.366 114.121 114.554 -0.110 0.000 2.746 178 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 178 T C 1.455 176.102 174.700 -0.088 0.000 1.039 178 T CA 1.506 63.554 62.100 -0.086 0.000 1.142 178 T CB -0.328 68.510 68.868 -0.050 0.000 0.866 178 T HN 0.428 nan 8.240 nan 0.000 0.444 179 D N 1.436 121.787 120.400 -0.082 0.000 2.097 179 D HA 0.009 4.649 4.640 -0.000 0.000 0.197 179 D C 2.389 178.632 176.300 -0.094 0.000 0.984 179 D CA 1.245 55.199 54.000 -0.077 0.000 0.826 179 D CB -0.516 40.244 40.800 -0.066 0.000 0.973 179 D HN 0.397 nan 8.370 nan 0.000 0.460 180 A N 0.748 123.493 122.820 -0.125 0.000 1.972 180 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 180 A C 2.147 179.656 177.584 -0.125 0.000 1.169 180 A CA 0.873 52.834 52.037 -0.127 0.000 0.635 180 A CB -0.600 18.287 19.000 -0.187 0.000 0.810 180 A HN 0.220 nan 8.150 nan 0.000 0.446 181 L N -0.261 120.872 121.223 -0.150 0.000 2.093 181 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 181 L C 2.394 179.220 176.870 -0.073 0.000 1.085 181 L CA 2.233 57.006 54.840 -0.112 0.000 0.755 181 L CB -0.537 41.453 42.059 -0.116 0.000 0.904 181 L HN 0.461 nan 8.230 nan 0.000 0.435 182 R N -0.479 119.979 120.500 -0.070 0.000 2.073 182 R HA -0.086 4.254 4.340 -0.000 0.000 0.229 182 R C 2.320 178.589 176.300 -0.052 0.000 1.120 182 R CA 1.656 57.724 56.100 -0.054 0.000 0.967 182 R CB -0.324 29.946 30.300 -0.050 0.000 0.862 182 R HN 0.435 nan 8.270 nan 0.000 0.436 183 I N 0.823 121.358 120.570 -0.059 0.000 2.286 183 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 183 I C 2.437 178.519 176.117 -0.059 0.000 1.115 183 I CA 1.343 62.607 61.300 -0.059 0.000 1.392 183 I CB -0.229 37.736 38.000 -0.058 0.000 1.065 183 I HN 0.309 nan 8.210 nan 0.000 0.418 184 A N 0.120 122.909 122.820 -0.051 0.000 1.898 184 A HA -0.067 4.253 4.320 -0.000 0.000 0.214 184 A C 2.331 179.895 177.584 -0.033 0.000 1.183 184 A CA 1.145 53.157 52.037 -0.041 0.000 0.622 184 A CB -0.705 18.278 19.000 -0.028 0.000 0.824 184 A HN 0.210 nan 8.150 nan 0.000 0.444 185 V N 0.061 119.956 119.914 -0.032 0.000 2.515 185 V HA -0.170 3.950 4.120 -0.000 0.000 0.250 185 V C 2.955 179.033 176.094 -0.026 0.000 1.058 185 V CA 1.654 63.940 62.300 -0.023 0.000 1.064 185 V CB -1.298 30.511 31.823 -0.023 0.000 0.675 185 V HN 0.564 nan 8.190 nan 0.000 0.461 186 A N 0.389 123.188 122.820 -0.034 0.000 1.902 186 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 186 A C 2.435 179.996 177.584 -0.038 0.000 1.181 186 A CA 2.008 54.024 52.037 -0.035 0.000 0.623 186 A CB -0.735 18.240 19.000 -0.041 0.000 0.818 186 A HN 0.555 nan 8.150 nan 0.000 0.443 187 A N -0.334 122.457 122.820 -0.049 0.000 1.930 187 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 187 A C 2.156 179.719 177.584 -0.036 0.000 1.175 187 A CA 1.393 53.396 52.037 -0.058 0.000 0.627 187 A CB -0.559 18.386 19.000 -0.091 0.000 0.815 187 A HN 0.464 nan 8.150 nan 0.000 0.443 188 L N -1.117 120.092 121.223 -0.024 0.000 2.083 188 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 188 L C 2.855 179.720 176.870 -0.007 0.000 1.083 188 L CA 1.151 55.985 54.840 -0.009 0.000 0.752 188 L CB -0.456 41.602 42.059 -0.001 0.000 0.899 188 L HN 0.349 nan 8.230 nan 0.000 0.433 189 R N -0.115 120.379 120.500 -0.011 0.000 2.120 189 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 189 R C 2.356 178.651 176.300 -0.009 0.000 1.123 189 R CA 1.279 57.374 56.100 -0.009 0.000 0.975 189 R CB -0.405 29.888 30.300 -0.011 0.000 0.866 189 R HN 0.358 nan 8.270 nan 0.000 0.446 190 A N 0.363 123.174 122.820 -0.014 0.000 1.940 190 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 190 A C 2.123 179.703 177.584 -0.006 0.000 1.176 190 A CA 1.823 53.852 52.037 -0.013 0.000 0.631 190 A CB -0.612 18.375 19.000 -0.020 0.000 0.814 190 A HN 0.454 nan 8.150 nan 0.000 0.446 191 G N -1.751 107.047 108.800 -0.004 0.000 3.042 191 G HA2 0.361 4.321 3.960 -0.000 0.000 0.212 191 G HA3 0.361 4.321 3.960 -0.000 0.000 0.212 191 G C 0.527 175.430 174.900 0.005 0.000 1.166 191 G CA 0.873 45.975 45.100 0.003 0.000 0.767 191 G HN 0.526 nan 8.290 nan 0.000 0.546 205 V N 2.082 121.997 119.914 0.001 0.000 2.343 205 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 205 V C 3.106 179.204 176.094 0.008 0.000 1.051 205 V CA 3.176 65.478 62.300 0.004 0.000 1.036 205 V CB -0.551 31.273 31.823 0.002 0.000 0.654 205 V HN 0.972 nan 8.190 nan 0.000 0.451 206 A N -1.471 121.353 122.820 0.006 0.000 2.019 206 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 206 A C 2.356 179.946 177.584 0.010 0.000 1.164 206 A CA 2.041 54.083 52.037 0.007 0.000 0.644 206 A CB -0.439 18.563 19.000 0.004 0.000 0.805 206 A HN 0.453 nan 8.150 nan 0.000 0.449 207 S N -1.176 114.530 115.700 0.010 0.000 2.605 207 S HA 0.438 4.908 4.470 -0.000 0.000 0.217 207 S C 0.216 174.827 174.600 0.018 0.000 0.958 207 S CA -0.217 57.990 58.200 0.012 0.000 0.919 207 S CB -0.428 62.778 63.200 0.009 0.000 0.780 207 S HN 0.383 nan 8.310 nan 0.000 0.507 208 L N 0.840 122.076 121.223 0.020 0.000 2.333 208 L HA 0.628 4.968 4.340 -0.000 0.000 0.263 208 L C -0.359 176.535 176.870 0.039 0.000 1.014 208 L CA -0.698 54.159 54.840 0.028 0.000 0.820 208 L CB 1.944 44.017 42.059 0.022 0.000 1.352 208 L HN -0.021 nan 8.230 nan 0.000 0.421 209 E N 1.193 121.425 120.200 0.053 0.000 2.220 209 E HA 0.541 4.891 4.350 -0.000 0.000 0.256 209 E C -1.858 174.791 176.600 0.081 0.000 0.881 209 E CA -0.427 56.016 56.400 0.070 0.000 0.766 209 E CB 2.166 31.919 29.700 0.088 0.000 1.187 209 E HN 0.307 nan 8.360 nan 0.000 0.419 210 V N 2.327 122.282 119.914 0.068 0.000 2.680 210 V HA 0.916 5.036 4.120 -0.000 0.000 0.309 210 V C -0.395 175.731 176.094 0.053 0.000 1.052 210 V CA -0.491 61.849 62.300 0.067 0.000 0.908 210 V CB 1.574 33.413 31.823 0.025 0.000 1.001 210 V HN 0.799 nan 8.190 nan 0.000 0.431 211 A N 3.257 126.127 122.820 0.082 0.000 2.608 211 A HA 0.943 5.262 4.320 -0.000 0.000 0.292 211 A C -1.164 176.466 177.584 0.076 0.000 1.066 211 A CA -0.367 51.649 52.037 -0.036 0.000 0.676 211 A CB 2.020 20.933 19.000 -0.146 0.000 1.277 211 A HN 1.607 nan 8.150 nan 0.000 0.413 212 V N -1.590 118.282 119.914 -0.070 0.000 3.102 212 V HA 0.796 4.916 4.120 -0.000 0.000 0.312 212 V C -0.751 175.398 176.094 0.092 0.000 1.135 212 V CA -0.855 61.491 62.300 0.077 0.000 1.022 212 V CB 1.866 33.761 31.823 0.121 0.000 1.056 212 V HN 0.810 nan 8.190 nan 0.000 0.436 213 L N 2.101 123.437 121.223 0.187 0.000 2.335 213 L HA 0.449 4.789 4.340 -0.000 0.000 0.268 213 L C -0.552 176.386 176.870 0.114 0.000 1.037 213 L CA -0.209 54.760 54.840 0.214 0.000 0.895 213 L CB 0.962 43.176 42.059 0.258 0.000 1.266 213 L HN 0.781 nan 8.230 nan 0.000 0.439 214 D N 2.620 123.078 120.400 0.096 0.000 2.359 214 D HA 0.151 4.791 4.640 -0.000 0.000 0.250 214 D C 1.055 177.388 176.300 0.055 0.000 1.264 214 D CA -0.007 54.033 54.000 0.066 0.000 0.911 214 D CB 1.713 42.557 40.800 0.073 0.000 1.056 214 D HN 0.542 nan 8.370 nan 0.000 0.499 215 A N 4.366 127.194 122.820 0.012 0.000 2.259 215 A HA -0.152 4.168 4.320 -0.000 0.000 0.212 215 A C 1.830 179.484 177.584 0.117 0.000 1.178 215 A CA 0.625 52.684 52.037 0.037 0.000 0.734 215 A CB -0.281 18.704 19.000 -0.025 0.000 0.774 215 A HN 0.630 nan 8.150 nan 0.000 0.481 216 N N -0.438 118.336 118.700 0.123 0.000 2.299 216 N HA 0.028 4.768 4.740 -0.000 0.000 0.187 216 N C 0.222 175.862 175.510 0.216 0.000 1.099 216 N CA -0.033 53.146 53.050 0.215 0.000 0.867 216 N CB 0.209 38.777 38.487 0.135 0.000 0.974 216 N HN 0.498 nan 8.380 nan 0.000 0.477 217 R N 0.804 121.366 120.500 0.103 0.000 2.582 217 R HA 0.147 4.487 4.340 -0.000 0.000 0.271 217 R C -1.511 174.709 176.300 -0.133 0.000 1.078 217 R CA -1.399 54.690 56.100 -0.018 0.000 1.127 217 R CB 0.366 30.670 30.300 0.008 0.000 1.038 217 R HN -0.009 nan 8.270 nan 0.000 0.500 218 P HA -0.110 nan 4.420 nan 0.000 0.216 218 P C 0.691 177.922 177.300 -0.115 0.000 1.153 218 P CA 1.403 64.254 63.100 -0.415 0.000 0.848 218 P CB 0.301 31.792 31.700 -0.347 0.000 0.787 219 R N -2.148 118.322 120.500 -0.050 0.000 4.142 219 R HA 0.228 4.568 4.340 -0.000 0.000 0.135 219 R C 0.160 176.469 176.300 0.015 0.000 0.823 219 R CA -0.175 55.930 56.100 0.008 0.000 0.963 219 R CB 0.480 30.776 30.300 -0.007 0.000 1.474 219 R HN -0.139 nan 8.270 nan 0.000 0.460 220 R N 1.250 121.754 120.500 0.006 0.000 2.272 220 R HA 0.256 4.596 4.340 -0.000 0.000 0.334 220 R C 0.539 176.889 176.300 0.082 0.000 1.117 220 R CA 0.204 56.326 56.100 0.037 0.000 0.966 220 R CB 1.457 31.777 30.300 0.034 0.000 1.049 220 R HN 0.369 nan 8.270 nan 0.000 0.477 221 A N 4.600 127.488 122.820 0.112 0.000 1.930 221 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 221 A C 0.667 178.362 177.584 0.186 0.000 1.175 221 A CA 0.542 52.659 52.037 0.133 0.000 0.627 221 A CB -0.159 18.920 19.000 0.131 0.000 0.815 221 A HN 0.647 nan 8.150 nan 0.000 0.443 222 F N 0.807 120.816 119.950 0.098 0.000 2.578 222 F HA 0.370 4.897 4.527 0.000 0.000 0.381 222 F C 0.661 176.522 175.800 0.102 0.000 1.069 222 F CA 0.356 58.432 58.000 0.128 0.000 1.231 222 F CB 0.265 39.340 39.000 0.125 0.000 1.086 222 F HN 0.222 nan 8.300 nan 0.000 0.564 223 R N 6.222 126.431 120.500 -0.486 0.000 2.522 223 R HA 0.361 4.701 4.340 -0.000 0.000 0.283 223 R C -1.168 174.859 176.300 -0.454 0.000 1.074 223 R CA -0.805 55.118 56.100 -0.296 0.000 0.925 223 R CB 1.119 31.357 30.300 -0.104 0.000 1.205 223 R HN 0.739 nan 8.270 nan 0.000 0.436 224 R N 4.031 124.360 120.500 -0.284 0.000 2.441 224 R HA 0.370 4.710 4.340 -0.000 0.000 0.284 224 R C -0.234 176.017 176.300 -0.081 0.000 1.070 224 R CA -0.291 55.704 56.100 -0.175 0.000 1.047 224 R CB 0.970 31.258 30.300 -0.020 0.000 1.016 224 R HN 0.472 nan 8.270 nan 0.000 0.477 225 I N 1.921 122.458 120.570 -0.056 0.000 2.330 225 I HA 0.154 4.324 4.170 -0.000 0.000 0.286 225 I C 0.291 176.403 176.117 -0.008 0.000 1.025 225 I CA -0.094 61.189 61.300 -0.029 0.000 1.197 225 I CB 1.710 39.690 38.000 -0.033 0.000 1.358 225 I HN 0.492 nan 8.210 nan 0.000 0.467 226 T N 3.536 118.089 114.554 -0.001 0.000 2.930 226 T HA 0.683 5.033 4.350 -0.000 0.000 0.290 226 T C 0.806 175.510 174.700 0.006 0.000 1.052 226 T CA 0.570 62.676 62.100 0.009 0.000 1.017 226 T CB 1.549 70.428 68.868 0.019 0.000 1.137 226 T HN 0.889 nan 8.240 nan 0.000 0.511 227 G N 2.539 111.344 108.800 0.008 0.000 2.702 227 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.342 227 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.342 227 G C 1.528 176.429 174.900 0.002 0.000 1.258 227 G CA 2.258 47.362 45.100 0.006 0.000 0.990 227 G HN 1.772 nan 8.290 nan 0.000 0.548 228 S N 0.602 116.303 115.700 0.002 0.000 2.370 228 S HA 0.073 4.543 4.470 -0.000 0.000 0.226 228 S C 2.708 177.307 174.600 -0.002 0.000 1.033 228 S CA 2.762 60.962 58.200 0.000 0.000 1.011 228 S CB -0.855 62.346 63.200 0.001 0.000 0.852 228 S HN 1.968 nan 8.310 nan 0.000 0.457 229 A N 1.891 124.710 122.820 -0.002 0.000 1.902 229 A HA 0.082 4.402 4.320 -0.000 0.000 0.217 229 A C 2.242 179.821 177.584 -0.009 0.000 1.181 229 A CA 1.564 53.598 52.037 -0.005 0.000 0.623 229 A CB -0.880 18.117 19.000 -0.004 0.000 0.818 229 A HN 0.508 nan 8.150 nan 0.000 0.443 230 L N -0.346 120.872 121.223 -0.008 0.000 1.976 230 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 230 L C 2.482 179.345 176.870 -0.012 0.000 1.071 230 L CA 2.850 57.683 54.840 -0.011 0.000 0.746 230 L CB -1.062 40.994 42.059 -0.006 0.000 0.890 230 L HN 0.492 nan 8.230 nan 0.000 0.432 231 Q N 0.110 119.905 119.800 -0.008 0.000 2.029 231 Q HA -0.232 4.107 4.340 -0.000 0.000 0.209 231 Q C 2.098 178.092 176.000 -0.011 0.000 0.999 231 Q CA 2.672 58.471 55.803 -0.008 0.000 0.857 231 Q CB -0.756 27.979 28.738 -0.005 0.000 0.926 231 Q HN 0.624 nan 8.270 nan 0.000 0.415 232 A N -0.685 122.129 122.820 -0.009 0.000 2.186 232 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 232 A C 1.813 179.388 177.584 -0.014 0.000 1.159 232 A CA 1.367 53.398 52.037 -0.010 0.000 0.680 232 A CB -0.430 18.566 19.000 -0.007 0.000 0.787 232 A HN 0.457 nan 8.150 nan 0.000 0.467 233 L N -1.536 119.676 121.223 -0.018 0.000 2.515 233 L HA 0.321 4.661 4.340 -0.000 0.000 0.223 233 L C 1.723 178.575 176.870 -0.031 0.000 1.079 233 L CA 0.782 55.606 54.840 -0.027 0.000 0.857 233 L CB -0.200 41.840 42.059 -0.033 0.000 1.050 233 L HN 0.322 nan 8.230 nan 0.000 0.476 234 L N -0.342 120.866 121.223 -0.026 0.000 2.642 234 L HA -0.039 4.301 4.340 -0.000 0.000 0.236 234 L C 0.724 177.579 176.870 -0.025 0.000 1.169 234 L CA 0.191 55.016 54.840 -0.026 0.000 0.851 234 L CB -0.564 41.484 42.059 -0.019 0.000 0.968 234 L HN 0.200 nan 8.230 nan 0.000 0.453 235 V N 0.000 119.900 119.914 -0.023 0.000 2.409 235 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 235 V CA 0.000 62.288 62.300 -0.021 0.000 1.235 235 V CB 0.000 31.813 31.823 -0.016 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556