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 2j9f_1_B DATA FIRST_RESID 14 DATA SEQUENCE EYGQTQKMNL FQSVTSALDN SLAKDPTAVI FGEDVAFGGV FRCTVGLRDK DATA SEQUENCE YGKDRVFNTP LCEQGIVGFG IGIAVTGATA IAEIQFADYI FPAFDQIVNE DATA SEQUENCE AAKYRYRSGD LFNCGSLTIR SPWGCVGHGA LYHSQSPEAF FAHCPGIKVV DATA SEQUENCE IPRSPFQAKG LLLSCIEDKN PCIFFEPKIL YRAAAEEVPI EPYNIPLSQA DATA SEQUENCE EVIQEGSDVT LVAWGTQVHV IREVASMAKE KLGVSCEVID LRTIIPWDVD DATA SEQUENCE TICKSVIKTG RLLISHEAPL TGGFASEISS TVQEECFLNL EAPISRVCGY DATA SEQUENCE DTPFPHIFEP FYIPDKWKCY DALRKMINYG 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.314 176.600 -0.477 0.000 1.382 14 E CA 0.000 56.171 56.400 -0.381 0.000 0.976 14 E CB 0.000 29.352 29.700 -0.580 0.000 0.812 15 Y N 0.185 120.468 120.300 -0.029 0.000 2.825 15 Y HA 0.431 4.981 4.550 -0.000 0.000 0.259 15 Y C 0.931 176.818 175.900 -0.021 0.000 1.113 15 Y CA 0.451 58.528 58.100 -0.038 0.000 1.241 15 Y CB 1.494 39.874 38.460 -0.134 0.000 1.331 15 Y HN 0.185 nan 8.280 nan 0.000 0.570 16 G N 0.716 109.575 108.800 0.098 0.000 2.568 16 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.222 16 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.222 16 G C -0.391 174.545 174.900 0.060 0.000 1.321 16 G CA -0.640 44.501 45.100 0.068 0.000 0.893 16 G HN 0.165 nan 8.290 nan 0.000 0.569 17 Q N 1.037 120.867 119.800 0.050 0.000 2.262 17 Q HA 0.420 4.760 4.340 -0.000 0.000 0.298 17 Q C 1.123 177.154 176.000 0.051 0.000 1.083 17 Q CA 1.049 56.877 55.803 0.042 0.000 0.962 17 Q CB 0.076 28.836 28.738 0.037 0.000 1.104 17 Q HN 0.974 nan 8.270 nan 0.000 0.376 18 T N 1.109 115.691 114.554 0.046 0.000 2.919 18 T HA 0.594 4.944 4.350 -0.000 0.000 0.282 18 T C -0.699 174.027 174.700 0.042 0.000 1.020 18 T CA -0.887 61.245 62.100 0.054 0.000 0.994 18 T CB 1.895 70.799 68.868 0.060 0.000 1.180 18 T HN 0.654 nan 8.240 nan 0.000 0.566 19 Q N -0.138 119.690 119.800 0.046 0.000 2.386 19 Q HA 0.405 4.745 4.340 -0.000 0.000 0.274 19 Q C -1.732 174.286 176.000 0.029 0.000 1.011 19 Q CA -0.862 54.959 55.803 0.030 0.000 0.867 19 Q CB 2.098 30.851 28.738 0.026 0.000 1.409 19 Q HN 0.636 nan 8.270 nan 0.000 0.395 20 K N 2.871 123.280 120.400 0.015 0.000 2.416 20 K HA 0.307 4.627 4.320 -0.000 0.000 0.283 20 K C -0.942 175.651 176.600 -0.012 0.000 1.037 20 K CA 0.941 57.233 56.287 0.008 0.000 0.995 20 K CB 0.393 32.893 32.500 0.000 0.000 0.938 20 K HN 0.539 nan 8.250 nan 0.000 0.475 21 M N 3.601 123.192 119.600 -0.015 0.000 2.433 21 M HA 0.267 4.747 4.480 -0.000 0.000 0.290 21 M C -0.594 175.662 176.300 -0.074 0.000 1.173 21 M CA -1.216 54.046 55.300 -0.063 0.000 0.905 21 M CB 2.074 34.652 32.600 -0.038 0.000 1.692 21 M HN 0.632 nan 8.290 nan 0.000 0.462 22 N N 1.394 119.990 118.700 -0.173 0.000 2.405 22 N HA 0.349 5.089 4.740 -0.000 0.000 0.269 22 N C 0.356 175.804 175.510 -0.104 0.000 1.249 22 N CA -0.741 52.226 53.050 -0.139 0.000 0.974 22 N CB 0.622 38.993 38.487 -0.194 0.000 1.204 22 N HN 0.801 nan 8.380 nan 0.000 0.565 23 L N -0.984 120.256 121.223 0.028 0.000 2.046 23 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 23 L C 2.070 179.081 176.870 0.234 0.000 1.077 23 L CA 1.482 56.412 54.840 0.149 0.000 0.747 23 L CB -0.525 41.649 42.059 0.191 0.000 0.896 23 L HN 0.669 nan 8.230 nan 0.000 0.432 24 F N -0.670 119.432 119.950 0.253 0.000 2.171 24 F HA -0.195 4.332 4.527 -0.000 0.000 0.300 24 F C 2.234 178.045 175.800 0.019 0.000 1.090 24 F CA 1.269 59.299 58.000 0.051 0.000 1.293 24 F CB -1.125 37.729 39.000 -0.243 0.000 1.013 24 F HN 0.089 nan 8.300 nan 0.000 0.486 25 Q N 0.974 120.519 119.800 -0.426 0.000 2.119 25 Q HA -0.142 4.198 4.340 -0.000 0.000 0.201 25 Q C 2.533 178.497 176.000 -0.060 0.000 0.972 25 Q CA 2.007 57.663 55.803 -0.245 0.000 0.847 25 Q CB -0.312 28.198 28.738 -0.381 0.000 0.903 25 Q HN 0.686 nan 8.270 nan 0.000 0.433 26 S N -0.413 115.268 115.700 -0.032 0.000 2.402 26 S HA -0.094 4.376 4.470 -0.000 0.000 0.229 26 S C 2.031 176.632 174.600 0.001 0.000 1.021 26 S CA 1.000 59.202 58.200 0.003 0.000 0.974 26 S CB -0.450 62.770 63.200 0.034 0.000 0.800 26 S HN 0.134 nan 8.310 nan 0.000 0.484 27 V N 2.401 122.350 119.914 0.059 0.000 2.307 27 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 27 V C 2.884 178.978 176.094 0.001 0.000 1.045 27 V CA 2.247 64.576 62.300 0.049 0.000 1.024 27 V CB -1.507 30.411 31.823 0.159 0.000 0.651 27 V HN 0.604 nan 8.190 nan 0.000 0.449 28 T N -0.733 113.844 114.554 0.038 0.000 2.759 28 T HA -0.228 4.122 4.350 -0.000 0.000 0.269 28 T C 2.120 176.820 174.700 -0.000 0.000 1.042 28 T CA 1.869 63.986 62.100 0.028 0.000 1.140 28 T CB -0.339 68.571 68.868 0.070 0.000 0.864 28 T HN 0.479 nan 8.240 nan 0.000 0.455 29 S N 0.921 116.615 115.700 -0.011 0.000 2.356 29 S HA -0.071 4.399 4.470 -0.000 0.000 0.223 29 S C 2.439 176.996 174.600 -0.071 0.000 1.032 29 S CA 1.295 59.482 58.200 -0.022 0.000 1.005 29 S CB -0.611 62.581 63.200 -0.014 0.000 0.867 29 S HN 0.534 nan 8.310 nan 0.000 0.449 30 A N 1.556 124.303 122.820 -0.123 0.000 1.883 30 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 30 A C 2.234 179.710 177.584 -0.181 0.000 1.186 30 A CA 1.685 53.600 52.037 -0.203 0.000 0.624 30 A CB -0.933 17.902 19.000 -0.275 0.000 0.822 30 A HN 0.583 nan 8.150 nan 0.000 0.444 31 L N -0.666 120.470 121.223 -0.145 0.000 2.046 31 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 31 L C 2.522 179.306 176.870 -0.143 0.000 1.077 31 L CA 1.614 56.366 54.840 -0.147 0.000 0.747 31 L CB -0.650 41.343 42.059 -0.110 0.000 0.896 31 L HN 0.440 nan 8.230 nan 0.000 0.432 32 D N 0.603 120.968 120.400 -0.059 0.000 2.092 32 D HA -0.209 4.431 4.640 -0.000 0.000 0.193 32 D C 1.785 178.063 176.300 -0.037 0.000 0.994 32 D CA 1.656 55.673 54.000 0.028 0.000 0.828 32 D CB -0.168 40.699 40.800 0.111 0.000 0.963 32 D HN 0.359 nan 8.370 nan 0.000 0.450 33 N N -0.376 118.292 118.700 -0.053 0.000 2.094 33 N HA -0.142 4.598 4.740 -0.000 0.000 0.191 33 N C 2.003 177.443 175.510 -0.116 0.000 1.023 33 N CA 1.392 54.402 53.050 -0.067 0.000 0.857 33 N CB -0.022 38.408 38.487 -0.095 0.000 1.013 33 N HN 0.054 nan 8.380 nan 0.000 0.426 34 S N 1.030 116.629 115.700 -0.168 0.000 2.356 34 S HA -0.041 4.429 4.470 -0.000 0.000 0.223 34 S C 2.006 176.471 174.600 -0.225 0.000 1.032 34 S CA 0.798 58.885 58.200 -0.188 0.000 1.005 34 S CB -0.260 62.818 63.200 -0.203 0.000 0.867 34 S HN 0.243 nan 8.310 nan 0.000 0.449 35 L N 0.985 121.993 121.223 -0.359 0.000 2.141 35 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 35 L C 2.710 179.298 176.870 -0.470 0.000 1.094 35 L CA 1.044 55.533 54.840 -0.585 0.000 0.763 35 L CB -0.612 40.706 42.059 -1.234 0.000 0.908 35 L HN 0.329 nan 8.230 nan 0.000 0.437 36 A N 0.831 123.496 122.820 -0.258 0.000 1.929 36 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 36 A C 2.294 179.884 177.584 0.010 0.000 1.176 36 A CA 1.674 53.739 52.037 0.048 0.000 0.628 36 A CB -0.253 18.824 19.000 0.129 0.000 0.816 36 A HN 0.484 nan 8.150 nan 0.000 0.444 37 K N -1.260 119.114 120.400 -0.044 0.000 2.361 37 K HA 0.033 4.353 4.320 -0.000 0.000 0.194 37 K C -0.696 175.877 176.600 -0.045 0.000 1.032 37 K CA 0.643 56.909 56.287 -0.034 0.000 1.048 37 K CB 0.205 32.680 32.500 -0.040 0.000 0.842 37 K HN 0.195 nan 8.250 nan 0.000 0.526 38 D N 1.826 122.185 120.400 -0.069 0.000 2.420 38 D HA 0.230 4.870 4.640 -0.000 0.000 0.255 38 D C -2.184 174.081 176.300 -0.058 0.000 1.185 38 D CA -2.509 51.453 54.000 -0.064 0.000 0.904 38 D CB 2.027 42.777 40.800 -0.082 0.000 1.102 38 D HN -0.148 nan 8.370 nan 0.000 0.534 39 P HA -0.047 nan 4.420 nan 0.000 0.230 39 P C 1.190 178.486 177.300 -0.007 0.000 1.158 39 P CA 0.862 63.957 63.100 -0.009 0.000 0.769 39 P CB 0.049 31.754 31.700 0.008 0.000 0.807 40 T N -3.672 110.871 114.554 -0.017 0.000 3.054 40 T HA 0.256 4.606 4.350 -0.000 0.000 0.259 40 T C 1.042 175.741 174.700 -0.002 0.000 1.092 40 T CA 0.061 62.156 62.100 -0.008 0.000 1.121 40 T CB -0.732 68.125 68.868 -0.018 0.000 0.912 40 T HN 0.051 nan 8.240 nan 0.000 0.489 41 A N 2.075 124.878 122.820 -0.028 0.000 2.511 41 A HA 0.547 4.867 4.320 -0.000 0.000 0.242 41 A C 0.379 177.970 177.584 0.012 0.000 1.069 41 A CA -0.230 51.787 52.037 -0.032 0.000 0.763 41 A CB -0.207 18.735 19.000 -0.097 0.000 1.001 41 A HN 1.118 nan 8.150 nan 0.000 0.498 42 V N 0.592 120.553 119.914 0.078 0.000 3.007 42 V HA 0.832 4.952 4.120 -0.000 0.000 0.311 42 V C -0.597 175.573 176.094 0.127 0.000 1.120 42 V CA -0.890 61.521 62.300 0.186 0.000 0.980 42 V CB 1.741 33.801 31.823 0.394 0.000 1.033 42 V HN 0.695 nan 8.190 nan 0.000 0.429 43 I N 3.865 124.457 120.570 0.038 0.000 2.498 43 I HA 0.810 4.980 4.170 -0.000 0.000 0.290 43 I C -0.931 175.007 176.117 -0.299 0.000 1.032 43 I CA -0.387 60.802 61.300 -0.186 0.000 1.073 43 I CB 1.929 39.835 38.000 -0.156 0.000 1.251 43 I HN 0.878 nan 8.210 nan 0.000 0.426 44 F N 3.203 122.915 119.950 -0.398 0.000 2.693 44 F HA 0.980 5.507 4.527 -0.000 0.000 0.309 44 F C -0.147 175.511 175.800 -0.236 0.000 1.129 44 F CA -0.772 56.891 58.000 -0.562 0.000 0.948 44 F CB 1.443 39.892 39.000 -0.918 0.000 1.315 44 F HN 0.684 nan 8.300 nan 0.000 0.447 45 G N 0.522 109.316 108.800 -0.010 0.000 2.352 45 G HA2 0.292 4.252 3.960 -0.000 0.000 0.283 45 G HA3 0.292 4.252 3.960 -0.000 0.000 0.283 45 G C -2.126 172.804 174.900 0.049 0.000 1.308 45 G CA -1.137 43.980 45.100 0.030 0.000 0.892 45 G HN 0.851 nan 8.290 nan 0.000 0.504 46 E N 1.360 121.600 120.200 0.066 0.000 2.257 46 E HA 0.370 4.720 4.350 -0.000 0.000 0.278 46 E C -0.393 176.262 176.600 0.091 0.000 1.049 46 E CA 0.225 56.669 56.400 0.073 0.000 0.876 46 E CB 0.492 30.242 29.700 0.084 0.000 1.035 46 E HN 0.467 nan 8.360 nan 0.000 0.419 47 D N 1.556 122.009 120.400 0.088 0.000 2.945 47 D HA -0.185 4.455 4.640 -0.000 0.000 0.225 47 D C 1.087 177.545 176.300 0.264 0.000 1.158 47 D CA 0.941 55.032 54.000 0.152 0.000 0.805 47 D CB -1.502 39.388 40.800 0.152 0.000 1.098 47 D HN 0.412 nan 8.370 nan 0.000 0.426 48 V N -2.756 117.246 119.914 0.146 0.000 2.719 48 V HA 0.097 4.217 4.120 -0.000 0.000 0.252 48 V C 2.534 178.702 176.094 0.124 0.000 1.065 48 V CA 1.669 64.025 62.300 0.093 0.000 1.086 48 V CB -0.248 31.571 31.823 -0.007 0.000 0.700 48 V HN 0.284 nan 8.190 nan 0.000 0.467 49 A N 1.864 124.788 122.820 0.173 0.000 1.892 49 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 49 A C 2.006 179.717 177.584 0.212 0.000 1.188 49 A CA 2.199 54.342 52.037 0.178 0.000 0.631 49 A CB -1.050 18.054 19.000 0.174 0.000 0.822 49 A HN 1.051 nan 8.150 nan 0.000 0.447 50 F N -0.862 119.093 119.950 0.008 0.000 2.802 50 F HA 0.416 4.943 4.527 -0.000 0.000 0.300 50 F C 1.200 176.989 175.800 -0.019 0.000 1.168 50 F CA 0.287 58.285 58.000 -0.004 0.000 1.433 50 F CB -0.652 38.341 39.000 -0.011 0.000 1.115 50 F HN 0.438 nan 8.300 nan 0.000 0.582 51 G N -0.884 107.747 108.800 -0.281 0.000 2.260 51 G HA2 0.256 4.216 3.960 -0.000 0.000 0.179 51 G HA3 0.256 4.216 3.960 -0.000 0.000 0.179 51 G C 0.757 175.393 174.900 -0.439 0.000 1.002 51 G CA -0.061 44.796 45.100 -0.405 0.000 0.677 51 G HN 1.575 nan 8.290 nan 0.000 0.486 52 G N -1.708 106.856 108.800 -0.394 0.000 2.692 52 G HA2 0.202 4.162 3.960 -0.000 0.000 0.686 52 G HA3 0.202 4.162 3.960 -0.000 0.000 0.686 52 G C 0.992 175.749 174.900 -0.237 0.000 1.243 52 G CA 0.695 45.699 45.100 -0.159 0.000 0.782 52 G HN 1.777 nan 8.290 nan 0.000 0.625 53 V N -1.732 118.144 119.914 -0.063 0.000 2.970 53 V HA 0.296 4.416 4.120 -0.000 0.000 0.260 53 V C 1.730 177.475 176.094 -0.583 0.000 1.100 53 V CA 2.154 64.325 62.300 -0.214 0.000 1.122 53 V CB -0.590 31.122 31.823 -0.185 0.000 0.721 53 V HN 0.866 nan 8.190 nan 0.000 0.483 54 F N 0.424 120.200 119.950 -0.289 0.000 2.698 54 F HA 0.576 5.103 4.527 -0.000 0.000 0.304 54 F C 1.312 176.639 175.800 -0.788 0.000 1.108 54 F CA -0.825 56.874 58.000 -0.502 0.000 1.263 54 F CB 0.005 38.627 39.000 -0.630 0.000 1.013 54 F HN -0.006 nan 8.300 nan 0.000 0.532 55 R N -1.992 118.178 120.500 -0.550 0.000 3.953 55 R HA -0.258 4.082 4.340 -0.000 0.000 0.340 55 R C 1.037 177.114 176.300 -0.371 0.000 1.195 55 R CA 0.805 56.537 56.100 -0.612 0.000 0.929 55 R CB -2.677 27.033 30.300 -0.984 0.000 1.402 55 R HN 0.402 nan 8.270 nan 0.000 0.540 56 C N -0.222 118.921 119.300 -0.262 0.000 2.437 56 C HA -0.042 4.418 4.460 -0.000 0.000 0.283 56 C C 2.192 177.161 174.990 -0.036 0.000 1.424 56 C CA 1.340 60.311 59.018 -0.078 0.000 1.782 56 C CB -0.648 27.043 27.740 -0.082 0.000 1.833 56 C HN 0.690 nan 8.230 nan 0.000 0.532 57 T N -3.108 111.397 114.554 -0.082 0.000 3.182 57 T HA 0.280 4.630 4.350 -0.000 0.000 0.277 57 T C 0.116 174.787 174.700 -0.048 0.000 1.013 57 T CA -0.104 61.967 62.100 -0.049 0.000 0.900 57 T CB -0.371 68.470 68.868 -0.046 0.000 1.098 57 T HN 0.048 nan 8.240 nan 0.000 0.543 58 V N 2.210 122.081 119.914 -0.072 0.000 2.617 58 V HA 0.379 4.499 4.120 -0.000 0.000 0.304 58 V C 1.820 177.910 176.094 -0.006 0.000 1.040 58 V CA 1.648 63.905 62.300 -0.071 0.000 1.149 58 V CB -0.095 31.682 31.823 -0.077 0.000 0.914 58 V HN 0.889 nan 8.190 nan 0.000 0.487 59 G N 3.528 112.326 108.800 -0.003 0.000 2.284 59 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.261 59 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.261 59 G C 0.744 175.671 174.900 0.045 0.000 0.997 59 G CA 0.701 45.811 45.100 0.017 0.000 0.621 59 G HN 0.624 nan 8.290 nan 0.000 0.534 60 L N -0.263 121.009 121.223 0.082 0.000 2.046 60 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 60 L C 2.857 179.843 176.870 0.193 0.000 1.077 60 L CA 1.949 56.899 54.840 0.182 0.000 0.747 60 L CB -0.486 41.671 42.059 0.163 0.000 0.896 60 L HN 0.379 nan 8.230 nan 0.000 0.432 61 R N 0.280 120.856 120.500 0.127 0.000 2.075 61 R HA -0.166 4.174 4.340 -0.000 0.000 0.232 61 R C 1.883 178.237 176.300 0.091 0.000 1.126 61 R CA 1.657 57.835 56.100 0.131 0.000 0.963 61 R CB -0.075 30.297 30.300 0.120 0.000 0.858 61 R HN 0.276 nan 8.270 nan 0.000 0.435 62 D N 0.258 120.688 120.400 0.050 0.000 2.117 62 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 62 D C 1.634 177.910 176.300 -0.040 0.000 0.987 62 D CA 1.241 55.247 54.000 0.011 0.000 0.829 62 D CB -0.012 40.789 40.800 0.001 0.000 0.961 62 D HN 0.253 nan 8.370 nan 0.000 0.460 63 K N -0.811 119.534 120.400 -0.092 0.000 2.062 63 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 63 K C 1.417 177.752 176.600 -0.442 0.000 1.051 63 K CA 0.923 57.023 56.287 -0.312 0.000 0.941 63 K CB 0.075 32.304 32.500 -0.451 0.000 0.719 63 K HN 0.151 nan 8.250 nan 0.000 0.440 64 Y N -0.635 119.683 120.300 0.031 0.000 2.442 64 Y HA 0.308 4.858 4.550 -0.000 0.000 0.250 64 Y C 0.564 176.495 175.900 0.052 0.000 1.113 64 Y CA 0.249 58.372 58.100 0.038 0.000 1.273 64 Y CB 1.450 39.933 38.460 0.038 0.000 1.138 64 Y HN 0.215 nan 8.280 nan 0.000 0.522 65 G N 0.981 109.880 108.800 0.165 0.000 2.674 65 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.686 65 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.686 65 G C 0.424 175.418 174.900 0.157 0.000 1.195 65 G CA -0.400 44.778 45.100 0.130 0.000 0.776 65 G HN 0.290 nan 8.290 nan 0.000 0.654 66 K N -0.353 120.122 120.400 0.124 0.000 2.280 66 K HA -0.106 4.214 4.320 -0.000 0.000 0.202 66 K C 1.596 178.292 176.600 0.161 0.000 1.047 66 K CA 2.073 58.446 56.287 0.144 0.000 0.942 66 K CB -0.037 32.517 32.500 0.090 0.000 0.739 66 K HN 0.568 nan 8.250 nan 0.000 0.457 67 D N 0.972 121.438 120.400 0.110 0.000 2.323 67 D HA -0.119 4.521 4.640 -0.000 0.000 0.209 67 D C 1.503 177.937 176.300 0.224 0.000 0.973 67 D CA 0.529 54.558 54.000 0.047 0.000 0.874 67 D CB 0.031 40.836 40.800 0.009 0.000 0.930 67 D HN 0.334 nan 8.370 nan 0.000 0.521 68 R N -0.283 120.402 120.500 0.308 0.000 2.307 68 R HA 0.260 4.600 4.340 -0.000 0.000 0.200 68 R C -0.123 176.390 176.300 0.355 0.000 0.893 68 R CA 0.091 56.393 56.100 0.337 0.000 1.042 68 R CB 1.656 32.081 30.300 0.208 0.000 1.059 68 R HN -0.011 nan 8.270 nan 0.000 0.530 69 V N 2.693 122.829 119.914 0.370 0.000 2.445 69 V HA 0.356 4.476 4.120 -0.000 0.000 0.283 69 V C -1.109 175.162 176.094 0.295 0.000 1.014 69 V CA -0.840 61.580 62.300 0.200 0.000 0.852 69 V CB 0.963 32.873 31.823 0.146 0.000 1.021 69 V HN 0.148 nan 8.190 nan 0.000 0.435 70 F N 1.686 121.730 119.950 0.156 0.000 2.645 70 F HA 0.722 5.249 4.527 -0.000 0.000 0.310 70 F C -0.505 175.375 175.800 0.133 0.000 1.102 70 F CA -1.235 56.842 58.000 0.127 0.000 0.952 70 F CB 1.366 40.428 39.000 0.104 0.000 1.326 70 F HN 0.197 nan 8.300 nan 0.000 0.456 71 N N 0.806 119.672 118.700 0.277 0.000 2.524 71 N HA 0.454 5.194 4.740 -0.000 0.000 0.283 71 N C -0.344 175.285 175.510 0.198 0.000 1.142 71 N CA -0.120 53.028 53.050 0.162 0.000 0.984 71 N CB 1.670 40.225 38.487 0.113 0.000 1.155 71 N HN 0.901 nan 8.380 nan 0.000 0.467 72 T N -1.919 112.698 114.554 0.105 0.000 2.952 72 T HA 0.614 4.964 4.350 -0.000 0.000 0.286 72 T C -2.456 172.251 174.700 0.011 0.000 1.024 72 T CA -1.787 60.335 62.100 0.036 0.000 1.029 72 T CB 1.002 69.870 68.868 0.001 0.000 1.094 72 T HN 0.140 nan 8.240 nan 0.000 0.515 73 P HA 0.105 nan 4.420 nan 0.000 0.270 73 P C -0.462 176.837 177.300 -0.002 0.000 1.221 73 P CA -0.431 62.658 63.100 -0.019 0.000 0.788 73 P CB 0.285 31.965 31.700 -0.034 0.000 0.904 74 L N 2.382 123.603 121.223 -0.004 0.000 2.404 74 L HA 0.273 4.613 4.340 -0.000 0.000 0.277 74 L C -0.654 176.218 176.870 0.003 0.000 1.184 74 L CA 0.073 54.912 54.840 -0.001 0.000 1.013 74 L CB -0.607 41.441 42.059 -0.019 0.000 1.318 74 L HN 0.403 nan 8.230 nan 0.000 0.435 75 C N 3.158 122.473 119.300 0.025 0.000 3.080 75 C HA 0.219 4.679 4.460 -0.000 0.000 0.388 75 C C 1.038 176.071 174.990 0.072 0.000 1.079 75 C CA -0.629 58.411 59.018 0.038 0.000 1.289 75 C CB 0.713 28.470 27.740 0.027 0.000 1.702 75 C HN 0.884 nan 8.230 nan 0.000 0.516 76 E N 1.302 121.557 120.200 0.091 0.000 2.110 76 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 76 E C 2.219 178.901 176.600 0.137 0.000 0.988 76 E CA 1.925 58.401 56.400 0.127 0.000 0.804 76 E CB 0.049 29.842 29.700 0.154 0.000 0.745 76 E HN 0.925 nan 8.360 nan 0.000 0.458 77 Q N -0.154 119.722 119.800 0.126 0.000 2.124 77 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 77 Q C 2.195 178.272 176.000 0.128 0.000 0.977 77 Q CA 1.622 57.503 55.803 0.130 0.000 0.850 77 Q CB -0.575 28.233 28.738 0.117 0.000 0.901 77 Q HN 0.283 nan 8.270 nan 0.000 0.429 78 G N 1.806 110.672 108.800 0.111 0.000 2.402 78 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 78 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 78 G C 1.502 176.502 174.900 0.168 0.000 1.162 78 G CA 0.893 46.060 45.100 0.111 0.000 0.777 78 G HN 0.308 nan 8.290 nan 0.000 0.539 79 I N 0.391 121.065 120.570 0.173 0.000 2.118 79 I HA -0.208 3.962 4.170 -0.000 0.000 0.241 79 I C 2.779 179.116 176.117 0.366 0.000 1.070 79 I CA 0.852 62.323 61.300 0.284 0.000 1.327 79 I CB -0.288 37.849 38.000 0.229 0.000 1.034 79 I HN 0.045 nan 8.210 nan 0.000 0.405 80 V N 0.764 120.821 119.914 0.239 0.000 2.379 80 V HA -0.154 3.966 4.120 -0.000 0.000 0.245 80 V C 2.576 178.775 176.094 0.175 0.000 1.044 80 V CA 2.037 64.452 62.300 0.192 0.000 1.036 80 V CB -1.377 30.524 31.823 0.131 0.000 0.664 80 V HN 0.570 nan 8.190 nan 0.000 0.453 81 G N -0.598 108.304 108.800 0.170 0.000 2.446 81 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.217 81 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.217 81 G C 1.579 176.565 174.900 0.144 0.000 1.168 81 G CA 1.121 46.304 45.100 0.140 0.000 0.771 81 G HN 0.467 nan 8.290 nan 0.000 0.551 82 F N 2.354 122.321 119.950 0.028 0.000 2.095 82 F HA -0.009 4.518 4.527 -0.000 0.000 0.298 82 F C 2.615 178.375 175.800 -0.067 0.000 1.104 82 F CA 1.859 59.832 58.000 -0.044 0.000 1.232 82 F CB -0.517 38.434 39.000 -0.081 0.000 0.987 82 F HN 0.120 nan 8.300 nan 0.000 0.475 83 G N 0.575 109.472 108.800 0.163 0.000 2.418 83 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 83 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 83 G C 1.820 176.713 174.900 -0.011 0.000 1.158 83 G CA 1.191 46.420 45.100 0.215 0.000 0.771 83 G HN 0.482 nan 8.290 nan 0.000 0.545 84 I N 1.220 121.766 120.570 -0.039 0.000 2.179 84 I HA -0.109 4.061 4.170 -0.000 0.000 0.242 84 I C 3.091 179.067 176.117 -0.235 0.000 1.088 84 I CA 1.068 62.270 61.300 -0.164 0.000 1.357 84 I CB -0.447 37.462 38.000 -0.152 0.000 1.051 84 I HN 0.251 nan 8.210 nan 0.000 0.409 85 G N 1.037 109.718 108.800 -0.198 0.000 2.440 85 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 85 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 85 G C 1.698 176.451 174.900 -0.244 0.000 1.154 85 G CA 0.669 45.645 45.100 -0.208 0.000 0.767 85 G HN 0.313 nan 8.290 nan 0.000 0.552 86 I N 1.353 121.721 120.570 -0.336 0.000 2.179 86 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 86 I C 3.288 179.309 176.117 -0.159 0.000 1.088 86 I CA 1.100 62.230 61.300 -0.283 0.000 1.357 86 I CB -0.220 37.582 38.000 -0.330 0.000 1.051 86 I HN 0.250 nan 8.210 nan 0.000 0.409 87 A N 0.157 122.890 122.820 -0.145 0.000 1.972 87 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 87 A C 2.387 179.902 177.584 -0.115 0.000 1.169 87 A CA 1.407 53.374 52.037 -0.117 0.000 0.635 87 A CB -0.868 18.057 19.000 -0.125 0.000 0.810 87 A HN 0.271 nan 8.150 nan 0.000 0.446 88 V N 0.598 120.422 119.914 -0.149 0.000 2.490 88 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 88 V C 2.819 178.925 176.094 0.020 0.000 1.061 88 V CA 2.279 64.538 62.300 -0.068 0.000 1.064 88 V CB -1.104 30.664 31.823 -0.092 0.000 0.670 88 V HN 0.862 nan 8.190 nan 0.000 0.461 89 T N -2.847 111.692 114.554 -0.026 0.000 3.148 89 T HA 0.276 4.626 4.350 -0.000 0.000 0.253 89 T C 1.509 176.202 174.700 -0.012 0.000 1.134 89 T CA 0.988 63.084 62.100 -0.007 0.000 1.051 89 T CB 0.506 69.354 68.868 -0.034 0.000 0.959 89 T HN 0.916 nan 8.240 nan 0.000 0.525 90 G N 0.798 109.584 108.800 -0.024 0.000 2.175 90 G HA2 -0.011 3.948 3.960 -0.000 0.000 0.244 90 G HA3 -0.011 3.948 3.960 -0.000 0.000 0.244 90 G C 0.253 175.132 174.900 -0.035 0.000 0.982 90 G CA -0.149 44.935 45.100 -0.027 0.000 0.641 90 G HN 1.171 nan 8.290 nan 0.000 0.527 91 A N 0.286 123.081 122.820 -0.041 0.000 2.340 91 A HA 0.718 5.037 4.320 -0.000 0.000 0.268 91 A C 0.681 178.244 177.584 -0.035 0.000 1.100 91 A CA 0.780 52.795 52.037 -0.036 0.000 0.803 91 A CB 0.481 19.461 19.000 -0.034 0.000 1.043 91 A HN 0.716 nan 8.150 nan 0.000 0.488 92 T N 1.991 116.527 114.554 -0.030 0.000 2.779 92 T HA 0.469 4.819 4.350 -0.000 0.000 0.296 92 T C 0.230 174.935 174.700 0.008 0.000 0.938 92 T CA 0.700 62.779 62.100 -0.035 0.000 1.119 92 T CB 0.529 69.361 68.868 -0.061 0.000 0.891 92 T HN 0.979 nan 8.240 nan 0.000 0.526 93 A N 4.489 127.323 122.820 0.022 0.000 2.291 93 A HA 0.678 4.998 4.320 -0.000 0.000 0.311 93 A C -0.207 177.376 177.584 -0.001 0.000 1.224 93 A CA -0.733 51.396 52.037 0.152 0.000 0.821 93 A CB 0.274 19.402 19.000 0.214 0.000 1.172 93 A HN 0.876 nan 8.150 nan 0.000 0.494 94 I N 3.066 123.551 120.570 -0.141 0.000 2.412 94 I HA 0.410 4.580 4.170 -0.000 0.000 0.279 94 I C 0.728 176.408 176.117 -0.729 0.000 1.063 94 I CA -0.110 60.992 61.300 -0.329 0.000 1.193 94 I CB 1.320 39.167 38.000 -0.255 0.000 1.370 94 I HN 0.666 nan 8.210 nan 0.000 0.479 95 A N 5.380 127.751 122.820 -0.747 0.000 2.340 95 A HA 0.496 4.816 4.320 -0.000 0.000 0.268 95 A C -0.123 177.190 177.584 -0.452 0.000 1.100 95 A CA -0.244 51.244 52.037 -0.915 0.000 0.803 95 A CB 0.741 19.514 19.000 -0.378 0.000 1.043 95 A HN 0.717 nan 8.150 nan 0.000 0.488 96 E N 1.475 121.469 120.200 -0.344 0.000 2.222 96 E HA 0.512 4.862 4.350 -0.000 0.000 0.267 96 E C -1.470 175.111 176.600 -0.031 0.000 0.884 96 E CA -0.640 55.673 56.400 -0.144 0.000 0.764 96 E CB 1.000 30.636 29.700 -0.107 0.000 1.169 96 E HN 0.488 nan 8.360 nan 0.000 0.413 97 I N 4.416 125.006 120.570 0.034 0.000 2.362 97 I HA 0.070 4.240 4.170 -0.000 0.000 0.289 97 I C 1.311 177.534 176.117 0.178 0.000 0.994 97 I CA -0.068 61.306 61.300 0.123 0.000 1.158 97 I CB 1.423 39.501 38.000 0.129 0.000 1.315 97 I HN 0.856 nan 8.210 nan 0.000 0.451 98 Q N 4.211 124.166 119.800 0.259 0.000 2.133 98 Q HA -0.111 4.229 4.340 -0.000 0.000 0.208 98 Q C -0.652 175.477 176.000 0.216 0.000 0.991 98 Q CA 1.967 57.957 55.803 0.311 0.000 0.867 98 Q CB 0.292 29.296 28.738 0.444 0.000 0.911 98 Q HN 0.516 nan 8.270 nan 0.000 0.417 99 F N -3.269 116.883 119.950 0.337 0.000 2.596 99 F HA 0.393 4.920 4.527 -0.000 0.000 0.311 99 F C 0.417 176.245 175.800 0.048 0.000 1.116 99 F CA -0.363 57.743 58.000 0.176 0.000 0.957 99 F CB 1.212 40.220 39.000 0.013 0.000 1.250 99 F HN -0.143 nan 8.300 nan 0.000 0.444 100 A N 1.194 124.126 122.820 0.187 0.000 1.986 100 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 100 A C 1.550 179.093 177.584 -0.068 0.000 1.171 100 A CA 2.405 54.523 52.037 0.135 0.000 0.640 100 A CB -0.773 18.256 19.000 0.048 0.000 0.811 100 A HN 0.876 nan 8.150 nan 0.000 0.451 101 D N -1.538 118.765 120.400 -0.160 0.000 2.265 101 D HA -0.152 4.488 4.640 -0.000 0.000 0.208 101 D C 0.493 176.652 176.300 -0.236 0.000 0.977 101 D CA 1.192 55.037 54.000 -0.258 0.000 0.871 101 D CB -0.290 40.198 40.800 -0.520 0.000 0.925 101 D HN 0.677 nan 8.370 nan 0.000 0.485 102 Y N -0.142 120.219 120.300 0.100 0.000 2.625 102 Y HA 0.364 4.914 4.550 -0.000 0.000 0.285 102 Y C 1.399 177.333 175.900 0.057 0.000 1.168 102 Y CA -0.898 57.262 58.100 0.100 0.000 1.250 102 Y CB -0.434 38.108 38.460 0.135 0.000 1.130 102 Y HN -0.001 nan 8.280 nan 0.000 0.526 103 I N -0.962 119.608 120.570 -0.000 0.000 2.876 103 I HA -0.187 3.983 4.170 -0.000 0.000 0.264 103 I C 1.362 177.535 176.117 0.094 0.000 1.204 103 I CA 0.716 62.044 61.300 0.048 0.000 1.485 103 I CB 0.035 38.083 38.000 0.079 0.000 1.103 103 I HN 0.060 nan 8.210 nan 0.000 0.446 104 F N 1.745 121.863 119.950 0.281 0.000 2.120 104 F HA -0.117 4.410 4.527 -0.000 0.000 0.300 104 F C -0.363 175.552 175.800 0.191 0.000 1.095 104 F CA 1.134 59.239 58.000 0.176 0.000 1.249 104 F CB -2.632 36.344 39.000 -0.039 0.000 0.995 104 F HN 0.158 nan 8.300 nan 0.000 0.480 105 P HA -0.151 nan 4.420 nan 0.000 0.219 105 P C 1.127 178.569 177.300 0.236 0.000 1.146 105 P CA 1.939 65.177 63.100 0.230 0.000 0.808 105 P CB -0.155 31.651 31.700 0.176 0.000 0.779 106 A N -2.705 120.274 122.820 0.265 0.000 2.307 106 A HA 0.094 4.414 4.320 -0.000 0.000 0.218 106 A C 1.555 179.321 177.584 0.304 0.000 1.228 106 A CA -0.287 51.896 52.037 0.243 0.000 0.857 106 A CB -1.469 17.651 19.000 0.200 0.000 0.897 106 A HN 0.033 nan 8.150 nan 0.000 0.495 107 F N 1.061 121.143 119.950 0.220 0.000 2.126 107 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 107 F C 1.883 177.790 175.800 0.179 0.000 1.096 107 F CA 2.212 60.352 58.000 0.232 0.000 1.255 107 F CB -0.084 39.026 39.000 0.183 0.000 0.997 107 F HN 0.438 nan 8.300 nan 0.000 0.479 108 D N -0.881 119.665 120.400 0.243 0.000 2.097 108 D HA -0.185 4.455 4.640 -0.000 0.000 0.195 108 D C 2.116 178.469 176.300 0.088 0.000 0.989 108 D CA 1.282 55.367 54.000 0.141 0.000 0.827 108 D CB -0.136 40.753 40.800 0.149 0.000 0.966 108 D HN 0.205 nan 8.370 nan 0.000 0.456 109 Q N -0.237 119.631 119.800 0.113 0.000 2.170 109 Q HA -0.091 4.249 4.340 -0.000 0.000 0.203 109 Q C 2.504 178.550 176.000 0.076 0.000 0.976 109 Q CA 0.768 56.633 55.803 0.103 0.000 0.858 109 Q CB -0.020 28.789 28.738 0.118 0.000 0.907 109 Q HN 0.512 nan 8.270 nan 0.000 0.433 110 I N -0.585 120.017 120.570 0.053 0.000 2.235 110 I HA -0.201 3.969 4.170 -0.000 0.000 0.241 110 I C 2.295 178.394 176.117 -0.030 0.000 1.085 110 I CA 0.689 62.001 61.300 0.020 0.000 1.378 110 I CB -0.261 37.785 38.000 0.077 0.000 1.076 110 I HN -0.066 nan 8.210 nan 0.000 0.415 111 V N 0.885 120.712 119.914 -0.146 0.000 2.283 111 V HA -0.179 3.941 4.120 -0.000 0.000 0.243 111 V C 2.028 178.092 176.094 -0.051 0.000 1.039 111 V CA 1.790 63.988 62.300 -0.170 0.000 1.016 111 V CB -0.670 30.910 31.823 -0.404 0.000 0.650 111 V HN 0.395 nan 8.190 nan 0.000 0.449 112 N N -0.858 117.834 118.700 -0.013 0.000 2.376 112 N HA -0.042 4.698 4.740 -0.000 0.000 0.177 112 N C 1.721 177.262 175.510 0.050 0.000 1.024 112 N CA 0.759 53.824 53.050 0.024 0.000 0.893 112 N CB 0.162 38.673 38.487 0.040 0.000 0.980 112 N HN 0.503 nan 8.380 nan 0.000 0.439 113 E N 0.377 120.628 120.200 0.085 0.000 2.175 113 E HA 0.232 4.582 4.350 -0.000 0.000 0.193 113 E C 1.862 178.625 176.600 0.270 0.000 0.962 113 E CA 0.368 56.873 56.400 0.175 0.000 0.981 113 E CB -0.788 29.033 29.700 0.201 0.000 1.093 113 E HN 0.069 nan 8.360 nan 0.000 0.483 114 A N 2.172 125.100 122.820 0.180 0.000 1.884 114 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 114 A C 2.397 180.051 177.584 0.117 0.000 1.197 114 A CA 3.091 55.199 52.037 0.118 0.000 0.637 114 A CB -1.005 18.009 19.000 0.022 0.000 0.827 114 A HN 0.294 nan 8.150 nan 0.000 0.450 115 A N -0.923 121.939 122.820 0.070 0.000 1.972 115 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 115 A C 2.016 179.643 177.584 0.072 0.000 1.169 115 A CA 1.879 53.944 52.037 0.046 0.000 0.635 115 A CB -0.321 18.683 19.000 0.007 0.000 0.810 115 A HN 0.585 nan 8.150 nan 0.000 0.446 116 K N -2.447 118.014 120.400 0.102 0.000 2.358 116 K HA 0.176 4.496 4.320 -0.000 0.000 0.197 116 K C 1.220 177.916 176.600 0.161 0.000 1.025 116 K CA -0.097 56.259 56.287 0.115 0.000 1.104 116 K CB -0.006 32.536 32.500 0.071 0.000 0.855 116 K HN 0.495 nan 8.250 nan 0.000 0.531 117 Y N 1.881 122.227 120.300 0.077 0.000 2.114 117 Y HA -0.277 4.273 4.550 -0.000 0.000 0.282 117 Y C 2.564 178.532 175.900 0.114 0.000 1.165 117 Y CA 1.750 59.901 58.100 0.084 0.000 1.148 117 Y CB 0.110 38.608 38.460 0.063 0.000 0.972 117 Y HN -0.014 nan 8.280 nan 0.000 0.504 118 R N -1.436 119.237 120.500 0.288 0.000 2.062 118 R HA -0.203 4.137 4.340 -0.000 0.000 0.229 118 R C 2.228 178.630 176.300 0.170 0.000 1.128 118 R CA 1.495 57.721 56.100 0.210 0.000 0.960 118 R CB -0.826 29.571 30.300 0.161 0.000 0.855 118 R HN 0.406 nan 8.270 nan 0.000 0.432 119 Y N 2.224 122.557 120.300 0.055 0.000 2.081 119 Y HA -0.312 4.238 4.550 -0.000 0.000 0.280 119 Y C 2.461 178.370 175.900 0.016 0.000 1.163 119 Y CA 2.527 60.644 58.100 0.028 0.000 1.135 119 Y CB -0.255 38.218 38.460 0.021 0.000 0.970 119 Y HN 0.101 nan 8.280 nan 0.000 0.498 120 R N -0.108 120.456 120.500 0.108 0.000 2.189 120 R HA -0.075 4.265 4.340 -0.000 0.000 0.223 120 R C 1.706 177.973 176.300 -0.055 0.000 1.092 120 R CA 1.550 57.645 56.100 -0.007 0.000 0.989 120 R CB -0.857 29.456 30.300 0.022 0.000 0.876 120 R HN 0.428 nan 8.270 nan 0.000 0.457 121 S N -0.841 114.852 115.700 -0.012 0.000 2.556 121 S HA 0.227 4.697 4.470 -0.000 0.000 0.216 121 S C 1.198 175.797 174.600 -0.002 0.000 0.970 121 S CA -0.005 58.219 58.200 0.041 0.000 0.912 121 S CB 0.566 63.882 63.200 0.193 0.000 0.790 121 S HN 0.607 nan 8.310 nan 0.000 0.504 122 G N 1.758 110.515 108.800 -0.072 0.000 2.198 122 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 122 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 122 G C 0.189 175.056 174.900 -0.056 0.000 1.025 122 G CA 0.515 45.559 45.100 -0.093 0.000 0.769 122 G HN 0.850 nan 8.290 nan 0.000 0.507 123 D N -2.423 117.966 120.400 -0.018 0.000 3.068 123 D HA -0.201 4.439 4.640 -0.000 0.000 0.218 123 D C 1.609 177.863 176.300 -0.077 0.000 1.145 123 D CA 1.616 55.608 54.000 -0.014 0.000 0.896 123 D CB -1.254 39.535 40.800 -0.019 0.000 1.105 123 D HN 0.553 nan 8.370 nan 0.000 0.423 124 L N -1.160 119.996 121.223 -0.110 0.000 2.179 124 L HA 0.121 4.461 4.340 -0.000 0.000 0.208 124 L C 0.732 177.179 176.870 -0.706 0.000 1.096 124 L CA 0.824 55.442 54.840 -0.370 0.000 0.779 124 L CB -0.057 41.799 42.059 -0.339 0.000 0.922 124 L HN 0.021 nan 8.230 nan 0.000 0.443 125 F N -0.843 119.149 119.950 0.070 0.000 2.613 125 F HA 0.372 4.899 4.527 -0.000 0.000 0.314 125 F C -0.210 175.710 175.800 0.199 0.000 1.075 125 F CA -1.100 56.983 58.000 0.139 0.000 0.945 125 F CB 1.633 40.769 39.000 0.227 0.000 1.310 125 F HN -0.076 nan 8.300 nan 0.000 0.467 126 N N -1.571 117.340 118.700 0.352 0.000 2.927 126 N HA 0.527 5.266 4.740 -0.000 0.000 0.248 126 N C -1.239 174.265 175.510 -0.011 0.000 1.443 126 N CA -0.910 52.269 53.050 0.214 0.000 0.870 126 N CB 1.699 40.252 38.487 0.109 0.000 1.444 126 N HN 0.685 nan 8.380 nan 0.000 0.519 127 C N -1.100 118.137 119.300 -0.104 0.000 2.778 127 C HA 0.712 5.172 4.460 -0.000 0.000 0.252 127 C C 1.606 176.537 174.990 -0.100 0.000 1.693 127 C CA -0.110 58.787 59.018 -0.202 0.000 1.724 127 C CB -0.695 26.817 27.740 -0.381 0.000 3.153 127 C HN 0.902 nan 8.230 nan 0.000 0.493 128 G N 2.100 110.868 108.800 -0.053 0.000 2.462 128 G HA2 -0.122 3.837 3.960 -0.000 0.000 0.220 128 G HA3 -0.122 3.837 3.960 -0.000 0.000 0.220 128 G C 1.524 176.385 174.900 -0.064 0.000 1.121 128 G CA 1.454 46.527 45.100 -0.046 0.000 0.758 128 G HN 0.889 nan 8.290 nan 0.000 0.559 129 S N -0.695 114.964 115.700 -0.068 0.000 2.710 129 S HA 0.378 4.848 4.470 -0.000 0.000 0.224 129 S C 0.398 174.953 174.600 -0.075 0.000 0.948 129 S CA -0.501 57.657 58.200 -0.071 0.000 0.949 129 S CB 0.004 63.167 63.200 -0.061 0.000 0.778 129 S HN 0.181 nan 8.310 nan 0.000 0.498 130 L N 1.834 123.008 121.223 -0.082 0.000 2.307 130 L HA 0.667 5.007 4.340 -0.000 0.000 0.282 130 L C -0.695 176.110 176.870 -0.108 0.000 1.051 130 L CA 0.416 55.210 54.840 -0.077 0.000 0.804 130 L CB 1.737 43.752 42.059 -0.072 0.000 1.197 130 L HN 0.072 nan 8.230 nan 0.000 0.431 131 T N 6.082 120.559 114.554 -0.129 0.000 2.881 131 T HA 0.590 4.939 4.350 -0.000 0.000 0.290 131 T C -0.557 174.034 174.700 -0.183 0.000 1.000 131 T CA -0.180 61.820 62.100 -0.166 0.000 0.978 131 T CB 1.080 69.832 68.868 -0.195 0.000 0.997 131 T HN 0.441 nan 8.240 nan 0.000 0.443 132 I N 4.079 124.532 120.570 -0.195 0.000 2.355 132 I HA 0.462 4.632 4.170 -0.000 0.000 0.288 132 I C 0.254 176.254 176.117 -0.194 0.000 0.999 132 I CA -0.866 60.313 61.300 -0.201 0.000 1.163 132 I CB 1.175 39.048 38.000 -0.213 0.000 1.316 132 I HN 0.462 nan 8.210 nan 0.000 0.454 133 R N 4.077 124.498 120.500 -0.131 0.000 2.589 133 R HA 0.835 5.174 4.340 -0.000 0.000 0.293 133 R C -0.758 175.540 176.300 -0.003 0.000 0.963 133 R CA -0.824 55.261 56.100 -0.025 0.000 0.905 133 R CB 2.071 32.423 30.300 0.087 0.000 1.144 133 R HN 0.458 nan 8.270 nan 0.000 0.459 134 S N 2.024 117.753 115.700 0.048 0.000 2.566 134 S HA 0.421 4.891 4.470 -0.000 0.000 0.273 134 S C -2.774 171.934 174.600 0.180 0.000 1.157 134 S CA -1.481 56.803 58.200 0.141 0.000 0.938 134 S CB 1.799 65.138 63.200 0.231 0.000 1.087 134 S HN 0.439 nan 8.310 nan 0.000 0.474 135 P HA 0.204 nan 4.420 nan 0.000 0.264 135 P C -1.341 175.996 177.300 0.062 0.000 1.183 135 P CA 0.324 63.370 63.100 -0.090 0.000 0.763 135 P CB 0.207 31.677 31.700 -0.383 0.000 0.807 136 W N 2.759 123.908 121.300 -0.252 0.000 3.062 136 W HA 0.568 5.228 4.660 -0.000 0.000 0.336 136 W C -0.184 176.183 176.519 -0.253 0.000 1.224 136 W CA 0.441 57.635 57.345 -0.252 0.000 1.159 136 W CB 1.687 30.980 29.460 -0.278 0.000 1.454 136 W HN 0.852 nan 8.180 nan 0.000 0.569 137 G N 0.848 109.104 108.800 -0.905 0.000 2.829 137 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.628 137 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.628 137 G C -0.049 174.504 174.900 -0.577 0.000 1.412 137 G CA -0.534 43.963 45.100 -1.006 0.000 0.864 137 G HN 1.791 nan 8.290 nan 0.000 0.544 138 C N -1.169 117.822 119.300 -0.514 0.000 2.700 138 C HA 0.678 5.138 4.460 -0.000 0.000 0.397 138 C C 1.687 176.530 174.990 -0.244 0.000 1.301 138 C CA 0.248 59.002 59.018 -0.441 0.000 2.219 138 C CB 1.024 28.659 27.740 -0.175 0.000 2.699 138 C HN 1.960 nan 8.230 nan 0.000 0.669 139 V N 2.864 122.640 119.914 -0.231 0.000 3.329 139 V HA 0.498 4.618 4.120 -0.000 0.000 0.317 139 V C 1.361 177.287 176.094 -0.280 0.000 1.495 139 V CA 1.402 63.584 62.300 -0.196 0.000 1.105 139 V CB -0.072 31.660 31.823 -0.152 0.000 0.985 139 V HN 1.892 nan 8.190 nan 0.000 0.475 140 G N 1.482 110.197 108.800 -0.143 0.000 2.358 140 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.224 140 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.224 140 G C 0.588 175.530 174.900 0.070 0.000 1.073 140 G CA 0.513 45.601 45.100 -0.020 0.000 0.635 140 G HN 1.159 nan 8.290 nan 0.000 0.509 141 H N -0.671 118.491 119.070 0.155 0.000 3.233 141 H HA 0.397 4.953 4.556 -0.000 0.000 0.252 141 H C 1.724 177.190 175.328 0.230 0.000 1.175 141 H CA 0.769 56.955 56.048 0.231 0.000 1.018 141 H CB -0.246 29.641 29.762 0.209 0.000 2.006 141 H HN 0.602 nan 8.280 nan 0.000 0.714 142 G N 1.301 110.106 108.800 0.008 0.000 2.509 142 G HA2 0.210 4.170 3.960 -0.000 0.000 0.218 142 G HA3 0.210 4.170 3.960 -0.000 0.000 0.218 142 G C 0.933 175.900 174.900 0.112 0.000 1.124 142 G CA 0.931 46.064 45.100 0.055 0.000 0.776 142 G HN 0.839 nan 8.290 nan 0.000 0.547 143 A N -0.851 122.070 122.820 0.168 0.000 5.949 143 A HA -0.228 4.092 4.320 -0.000 0.000 0.275 143 A C 1.426 179.015 177.584 0.008 0.000 2.055 143 A CA 1.296 53.445 52.037 0.186 0.000 0.713 143 A CB -1.334 17.755 19.000 0.149 0.000 1.146 143 A HN 0.671 nan 8.150 nan 0.000 0.370 144 L N -2.195 118.938 121.223 -0.149 0.000 2.083 144 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 144 L C 1.916 178.328 176.870 -0.763 0.000 1.083 144 L CA 2.653 57.175 54.840 -0.530 0.000 0.752 144 L CB -0.525 40.966 42.059 -0.947 0.000 0.899 144 L HN 0.673 nan 8.230 nan 0.000 0.433 145 Y N -3.364 116.842 120.300 -0.158 0.000 2.612 145 Y HA 0.229 4.779 4.550 -0.000 0.000 0.250 145 Y C 0.730 176.089 175.900 -0.902 0.000 1.175 145 Y CA -0.380 57.450 58.100 -0.449 0.000 1.205 145 Y CB -0.231 38.013 38.460 -0.361 0.000 1.201 145 Y HN 0.196 nan 8.280 nan 0.000 0.532 146 H N -2.589 116.348 119.070 -0.222 0.000 2.865 146 H HA 0.355 4.911 4.556 -0.000 0.000 0.247 146 H C 0.849 176.086 175.328 -0.152 0.000 1.181 146 H CA -0.002 55.912 56.048 -0.222 0.000 0.975 146 H CB 0.791 30.390 29.762 -0.272 0.000 1.899 146 H HN 0.015 nan 8.280 nan 0.000 0.651 147 S N -0.459 115.056 115.700 -0.308 0.000 2.728 147 S HA 0.071 4.540 4.470 -0.000 0.000 0.257 147 S C 0.595 174.777 174.600 -0.696 0.000 1.060 147 S CA -0.378 57.431 58.200 -0.651 0.000 1.126 147 S CB 0.874 63.268 63.200 -1.343 0.000 1.099 147 S HN 0.310 nan 8.310 nan 0.000 0.617 148 Q N 1.569 121.106 119.800 -0.438 0.000 2.432 148 Q HA 0.297 4.637 4.340 -0.000 0.000 0.264 148 Q C -0.612 175.082 176.000 -0.510 0.000 1.035 148 Q CA 0.386 55.996 55.803 -0.322 0.000 0.908 148 Q CB 0.424 29.123 28.738 -0.065 0.000 1.280 148 Q HN 0.071 nan 8.270 nan 0.000 0.455 149 S N 2.359 117.798 115.700 -0.436 0.000 2.252 149 S HA 0.237 4.707 4.470 -0.000 0.000 0.187 149 S C -2.201 172.376 174.600 -0.039 0.000 1.587 149 S CA -0.996 56.852 58.200 -0.586 0.000 1.215 149 S CB 0.903 63.771 63.200 -0.553 0.000 1.085 149 S HN 0.431 nan 8.310 nan 0.000 0.466 150 P HA 0.026 nan 4.420 nan 0.000 0.255 150 P C 1.498 179.135 177.300 0.563 0.000 1.301 150 P CA -0.038 63.344 63.100 0.471 0.000 0.817 150 P CB 0.175 32.240 31.700 0.609 0.000 1.259 151 E N 0.925 121.360 120.200 0.392 0.000 2.130 151 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 151 E C 1.611 178.374 176.600 0.273 0.000 0.998 151 E CA 1.972 58.622 56.400 0.417 0.000 0.806 151 E CB -1.225 28.580 29.700 0.175 0.000 0.738 151 E HN 0.223 nan 8.360 nan 0.000 0.459 152 A N 0.344 123.232 122.820 0.113 0.000 2.015 152 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 152 A C 1.918 179.559 177.584 0.095 0.000 1.163 152 A CA 0.971 53.044 52.037 0.060 0.000 0.646 152 A CB -0.747 18.221 19.000 -0.054 0.000 0.806 152 A HN 0.218 nan 8.150 nan 0.000 0.448 153 F N -1.128 118.934 119.950 0.188 0.000 2.146 153 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 153 F C 1.820 177.690 175.800 0.117 0.000 1.096 153 F CA 1.181 59.242 58.000 0.102 0.000 1.275 153 F CB -0.770 38.212 39.000 -0.030 0.000 1.008 153 F HN 0.247 nan 8.300 nan 0.000 0.480 154 F N -0.342 119.943 119.950 0.559 0.000 2.456 154 F HA 0.091 4.618 4.527 -0.000 0.000 0.298 154 F C 2.333 178.247 175.800 0.190 0.000 1.104 154 F CA 0.614 58.813 58.000 0.332 0.000 1.435 154 F CB -1.176 37.978 39.000 0.258 0.000 1.078 154 F HN -0.077 nan 8.300 nan 0.000 0.546 155 A N -0.953 122.049 122.820 0.304 0.000 2.067 155 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 155 A C 1.591 179.352 177.584 0.294 0.000 1.158 155 A CA 1.528 53.682 52.037 0.195 0.000 0.661 155 A CB -1.048 18.023 19.000 0.119 0.000 0.801 155 A HN 0.464 nan 8.150 nan 0.000 0.452 156 H N -1.812 117.377 119.070 0.200 0.000 2.524 156 H HA 0.226 4.782 4.556 -0.000 0.000 0.280 156 H C -0.166 175.243 175.328 0.135 0.000 1.018 156 H CA -0.424 55.725 56.048 0.169 0.000 1.165 156 H CB -0.426 29.439 29.762 0.171 0.000 1.411 156 H HN 0.308 nan 8.280 nan 0.000 0.569 157 C N 3.142 122.496 119.300 0.089 0.000 2.317 157 C HA 0.415 4.875 4.460 -0.000 0.000 0.306 157 C C -2.453 172.533 174.990 -0.007 0.000 1.087 157 C CA -2.225 56.790 59.018 -0.005 0.000 1.529 157 C CB -1.002 26.758 27.740 0.034 0.000 1.880 157 C HN 0.352 nan 8.230 nan 0.000 0.417 158 P HA 0.302 nan 4.420 nan 0.000 0.264 158 P C 0.865 178.135 177.300 -0.052 0.000 1.183 158 P CA 1.755 64.824 63.100 -0.052 0.000 0.763 158 P CB 0.485 32.121 31.700 -0.107 0.000 0.807 159 G N 1.983 110.766 108.800 -0.028 0.000 2.253 159 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.209 159 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.209 159 G C 0.069 174.967 174.900 -0.004 0.000 0.997 159 G CA 0.117 45.211 45.100 -0.011 0.000 0.640 159 G HN 0.635 nan 8.290 nan 0.000 0.496 160 I N -1.735 118.830 120.570 -0.008 0.000 2.797 160 I HA 0.861 5.031 4.170 -0.000 0.000 0.307 160 I C -0.419 175.673 176.117 -0.042 0.000 1.033 160 I CA -1.408 59.874 61.300 -0.030 0.000 1.071 160 I CB 1.887 39.868 38.000 -0.032 0.000 1.255 160 I HN -0.122 nan 8.210 nan 0.000 0.445 161 K N 3.314 123.666 120.400 -0.081 0.000 2.207 161 K HA 0.728 5.047 4.320 -0.000 0.000 0.255 161 K C -1.408 175.098 176.600 -0.157 0.000 0.941 161 K CA -0.926 55.305 56.287 -0.094 0.000 0.825 161 K CB 2.871 35.320 32.500 -0.085 0.000 1.119 161 K HN 0.462 nan 8.250 nan 0.000 0.430 162 V N 2.733 122.543 119.914 -0.172 0.000 2.483 162 V HA 0.349 4.469 4.120 -0.000 0.000 0.297 162 V C -0.720 175.225 176.094 -0.247 0.000 1.027 162 V CA -0.882 61.269 62.300 -0.248 0.000 0.855 162 V CB 1.763 33.474 31.823 -0.186 0.000 0.995 162 V HN 0.472 nan 8.190 nan 0.000 0.424 163 V N 6.253 126.011 119.914 -0.260 0.000 2.709 163 V HA 0.620 4.740 4.120 -0.000 0.000 0.308 163 V C -0.580 175.293 176.094 -0.368 0.000 1.062 163 V CA -0.473 61.704 62.300 -0.205 0.000 0.901 163 V CB 2.238 34.055 31.823 -0.010 0.000 1.003 163 V HN 0.735 nan 8.190 nan 0.000 0.425 164 I N 6.163 126.508 120.570 -0.375 0.000 2.512 164 I HA 0.455 4.625 4.170 -0.000 0.000 0.287 164 I C -2.700 173.224 176.117 -0.322 0.000 1.069 164 I CA -1.627 59.351 61.300 -0.537 0.000 1.056 164 I CB 2.984 40.603 38.000 -0.635 0.000 1.229 164 I HN 0.439 nan 8.210 nan 0.000 0.429 165 P HA 0.380 nan 4.420 nan 0.000 0.283 165 P C -0.516 176.750 177.300 -0.056 0.000 1.271 165 P CA -0.666 62.381 63.100 -0.089 0.000 0.841 165 P CB 1.634 33.341 31.700 0.011 0.000 1.122 166 R N -0.413 120.113 120.500 0.044 0.000 2.404 166 R HA 0.337 4.677 4.340 -0.000 0.000 0.237 166 R C 0.234 176.687 176.300 0.255 0.000 0.907 166 R CA -0.121 56.033 56.100 0.090 0.000 1.063 166 R CB 0.099 30.389 30.300 -0.018 0.000 1.134 166 R HN 0.528 nan 8.270 nan 0.000 0.529 167 S N -1.295 114.524 115.700 0.199 0.000 2.615 167 S HA 0.403 4.873 4.470 -0.000 0.000 0.269 167 S C -2.623 172.084 174.600 0.179 0.000 1.161 167 S CA -1.279 57.044 58.200 0.204 0.000 0.817 167 S CB 2.253 65.594 63.200 0.237 0.000 1.131 167 S HN -0.223 nan 8.310 nan 0.000 0.467 168 P HA 0.021 nan 4.420 nan 0.000 0.216 168 P C 1.256 178.670 177.300 0.190 0.000 1.153 168 P CA 0.851 64.040 63.100 0.148 0.000 0.848 168 P CB -0.124 31.642 31.700 0.110 0.000 0.787 169 F N 0.650 120.670 119.950 0.116 0.000 2.102 169 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 169 F C 2.208 178.132 175.800 0.206 0.000 1.105 169 F CA 1.588 59.689 58.000 0.168 0.000 1.239 169 F CB -0.622 38.446 39.000 0.113 0.000 0.991 169 F HN -0.185 nan 8.300 nan 0.000 0.474 170 Q N 0.553 120.556 119.800 0.338 0.000 2.084 170 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 170 Q C 2.545 178.604 176.000 0.097 0.000 0.978 170 Q CA 1.478 57.413 55.803 0.220 0.000 0.844 170 Q CB -1.052 27.827 28.738 0.234 0.000 0.898 170 Q HN 0.552 nan 8.270 nan 0.000 0.426 171 A N 1.579 124.479 122.820 0.134 0.000 1.883 171 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 171 A C 2.154 179.740 177.584 0.002 0.000 1.186 171 A CA 1.974 54.140 52.037 0.216 0.000 0.624 171 A CB -0.490 18.651 19.000 0.236 0.000 0.822 171 A HN 0.325 nan 8.150 nan 0.000 0.444 172 K N -0.751 119.570 120.400 -0.133 0.000 2.057 172 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 172 K C 2.016 178.234 176.600 -0.637 0.000 1.049 172 K CA 1.458 57.537 56.287 -0.346 0.000 0.931 172 K CB -0.544 31.776 32.500 -0.301 0.000 0.714 172 K HN 0.363 nan 8.250 nan 0.000 0.440 173 G N 1.110 109.464 108.800 -0.743 0.000 2.402 173 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 173 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 173 G C 1.476 176.122 174.900 -0.424 0.000 1.162 173 G CA 0.576 45.188 45.100 -0.813 0.000 0.777 173 G HN 0.211 nan 8.290 nan 0.000 0.539 174 L N -0.378 120.699 121.223 -0.244 0.000 2.109 174 L HA 0.061 4.401 4.340 -0.000 0.000 0.207 174 L C 2.628 179.284 176.870 -0.356 0.000 1.086 174 L CA 0.292 55.049 54.840 -0.138 0.000 0.760 174 L CB -0.297 41.835 42.059 0.121 0.000 0.910 174 L HN 0.223 nan 8.230 nan 0.000 0.437 175 L N -0.174 120.641 121.223 -0.681 0.000 2.056 175 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 175 L C 2.264 178.765 176.870 -0.615 0.000 1.078 175 L CA 1.667 55.848 54.840 -1.098 0.000 0.749 175 L CB -0.425 40.861 42.059 -1.289 0.000 0.901 175 L HN 0.093 nan 8.230 nan 0.000 0.433 176 L N -1.143 119.778 121.223 -0.504 0.000 2.046 176 L HA -0.209 4.130 4.340 -0.000 0.000 0.208 176 L C 2.492 179.175 176.870 -0.312 0.000 1.077 176 L CA 1.410 56.013 54.840 -0.396 0.000 0.747 176 L CB -0.587 41.214 42.059 -0.430 0.000 0.896 176 L HN 0.241 nan 8.230 nan 0.000 0.432 177 S N -1.263 114.261 115.700 -0.294 0.000 2.382 177 S HA -0.182 4.288 4.470 -0.000 0.000 0.228 177 S C 2.120 176.604 174.600 -0.193 0.000 1.027 177 S CA 1.265 59.343 58.200 -0.203 0.000 0.991 177 S CB -0.336 62.770 63.200 -0.157 0.000 0.823 177 S HN 0.465 nan 8.310 nan 0.000 0.469 178 C N 1.295 120.448 119.300 -0.245 0.000 2.436 178 C HA 0.003 4.463 4.460 -0.000 0.000 0.277 178 C C 2.415 177.278 174.990 -0.212 0.000 1.241 178 C CA 0.365 59.251 59.018 -0.220 0.000 1.721 178 C CB -1.308 26.268 27.740 -0.275 0.000 2.043 178 C HN 0.563 nan 8.230 nan 0.000 0.472 179 I N 0.654 121.070 120.570 -0.256 0.000 2.264 179 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 179 I C 2.342 178.361 176.117 -0.163 0.000 1.111 179 I CA 1.704 62.876 61.300 -0.214 0.000 1.382 179 I CB -0.467 37.389 38.000 -0.240 0.000 1.060 179 I HN 0.478 nan 8.210 nan 0.000 0.418 180 E N -0.034 120.070 120.200 -0.159 0.000 2.385 180 E HA -0.069 4.281 4.350 -0.000 0.000 0.194 180 E C 0.506 177.046 176.600 -0.099 0.000 1.013 180 E CA -0.065 56.262 56.400 -0.122 0.000 0.866 180 E CB 0.060 29.686 29.700 -0.123 0.000 0.832 180 E HN 0.398 nan 8.360 nan 0.000 0.500 181 D N 0.648 120.986 120.400 -0.105 0.000 2.423 181 D HA -0.044 4.596 4.640 -0.000 0.000 0.238 181 D C 0.382 176.639 176.300 -0.071 0.000 1.142 181 D CA 0.141 54.091 54.000 -0.083 0.000 0.884 181 D CB 0.683 41.430 40.800 -0.088 0.000 1.199 181 D HN -0.291 nan 8.370 nan 0.000 0.438 182 K N 2.596 122.965 120.400 -0.053 0.000 2.745 182 K HA 0.211 4.531 4.320 -0.000 0.000 0.223 182 K C -0.600 175.980 176.600 -0.034 0.000 1.057 182 K CA -0.101 56.161 56.287 -0.042 0.000 1.217 182 K CB -0.627 31.855 32.500 -0.030 0.000 0.993 182 K HN 0.378 nan 8.250 nan 0.000 0.478 183 N N 0.883 119.555 118.700 -0.046 0.000 2.284 183 N HA 0.300 5.040 4.740 -0.000 0.000 0.289 183 N C -2.940 172.534 175.510 -0.060 0.000 1.179 183 N CA -1.559 51.468 53.050 -0.038 0.000 0.774 183 N CB 2.632 41.099 38.487 -0.033 0.000 1.548 183 N HN -0.127 nan 8.380 nan 0.000 0.473 184 P HA 0.140 nan 4.420 nan 0.000 0.267 184 P C -0.519 176.717 177.300 -0.107 0.000 1.205 184 P CA 0.029 63.080 63.100 -0.082 0.000 0.765 184 P CB 0.303 31.965 31.700 -0.065 0.000 0.828 185 C N 4.568 123.784 119.300 -0.140 0.000 2.563 185 C HA 0.568 5.028 4.460 -0.000 0.000 0.314 185 C C 0.453 175.298 174.990 -0.241 0.000 1.199 185 C CA -0.510 58.406 59.018 -0.172 0.000 1.564 185 C CB 1.073 28.724 27.740 -0.149 0.000 2.173 185 C HN 0.484 nan 8.230 nan 0.000 0.485 186 I N 2.497 122.862 120.570 -0.341 0.000 2.362 186 I HA 0.342 4.512 4.170 -0.000 0.000 0.289 186 I C -0.812 174.987 176.117 -0.529 0.000 0.994 186 I CA -0.170 60.797 61.300 -0.555 0.000 1.158 186 I CB 0.990 38.453 38.000 -0.894 0.000 1.315 186 I HN 0.530 nan 8.210 nan 0.000 0.451 187 F N 7.787 127.378 119.950 -0.598 0.000 2.375 187 F HA 0.526 5.052 4.527 -0.000 0.000 0.361 187 F C -1.132 174.405 175.800 -0.438 0.000 1.117 187 F CA -0.730 56.998 58.000 -0.453 0.000 1.037 187 F CB 0.594 39.417 39.000 -0.295 0.000 1.192 187 F HN 0.138 nan 8.300 nan 0.000 0.452 188 F N 4.131 123.633 119.950 -0.746 0.000 2.405 188 F HA 0.333 4.860 4.527 -0.000 0.000 0.355 188 F C 0.184 175.470 175.800 -0.857 0.000 1.121 188 F CA -0.803 56.789 58.000 -0.680 0.000 1.112 188 F CB 1.024 39.501 39.000 -0.872 0.000 1.126 188 F HN 0.412 nan 8.300 nan 0.000 0.481 189 E N 5.387 125.406 120.200 -0.302 0.000 2.081 189 E HA 0.250 4.600 4.350 -0.000 0.000 0.281 189 E C -2.428 173.987 176.600 -0.309 0.000 0.986 189 E CA -2.098 54.098 56.400 -0.341 0.000 0.796 189 E CB 0.799 30.430 29.700 -0.114 0.000 1.085 189 E HN 0.232 nan 8.360 nan 0.000 0.398 190 P HA -0.098 nan 4.420 nan 0.000 0.263 190 P C 0.329 177.382 177.300 -0.412 0.000 1.247 190 P CA 0.210 63.296 63.100 -0.022 0.000 0.876 190 P CB 0.270 32.041 31.700 0.119 0.000 0.928 191 K N 4.176 124.260 120.400 -0.526 0.000 2.211 191 K HA -0.142 4.178 4.320 -0.000 0.000 0.204 191 K C 1.572 177.969 176.600 -0.339 0.000 1.047 191 K CA 1.235 57.041 56.287 -0.800 0.000 0.935 191 K CB -0.626 31.458 32.500 -0.694 0.000 0.728 191 K HN 0.300 nan 8.250 nan 0.000 0.452 192 I N 1.122 121.593 120.570 -0.164 0.000 2.614 192 I HA -0.153 4.017 4.170 -0.000 0.000 0.258 192 I C 1.635 177.756 176.117 0.007 0.000 1.189 192 I CA 0.789 62.068 61.300 -0.036 0.000 1.462 192 I CB 0.176 38.163 38.000 -0.022 0.000 1.092 192 I HN 0.222 nan 8.210 nan 0.000 0.442 193 L N -1.134 120.065 121.223 -0.042 0.000 2.529 193 L HA -0.074 4.266 4.340 -0.000 0.000 0.223 193 L C 2.080 179.013 176.870 0.105 0.000 1.113 193 L CA -0.012 54.839 54.840 0.018 0.000 0.861 193 L CB -0.539 41.527 42.059 0.012 0.000 1.012 193 L HN 0.174 nan 8.230 nan 0.000 0.461 194 Y N 1.227 121.583 120.300 0.094 0.000 2.102 194 Y HA -0.280 4.270 4.550 -0.000 0.000 0.280 194 Y C 2.365 178.423 175.900 0.264 0.000 1.178 194 Y CA 1.448 59.666 58.100 0.197 0.000 1.146 194 Y CB -0.308 38.283 38.460 0.218 0.000 0.968 194 Y HN 0.109 nan 8.280 nan 0.000 0.504 195 R N -0.832 119.907 120.500 0.398 0.000 2.472 195 R HA 0.421 4.761 4.340 -0.000 0.000 0.279 195 R C 0.907 177.298 176.300 0.153 0.000 0.953 195 R CA 0.244 56.516 56.100 0.286 0.000 1.088 195 R CB 0.274 30.765 30.300 0.318 0.000 1.197 195 R HN 0.122 nan 8.270 nan 0.000 0.536 196 A N 1.558 124.449 122.820 0.118 0.000 2.262 196 A HA 0.502 4.822 4.320 -0.000 0.000 0.275 196 A C 0.448 178.049 177.584 0.030 0.000 1.402 196 A CA -0.048 52.023 52.037 0.058 0.000 0.817 196 A CB -0.227 18.788 19.000 0.026 0.000 1.271 196 A HN 0.319 nan 8.150 nan 0.000 0.520 197 A N -1.476 121.342 122.820 -0.003 0.000 2.561 197 A HA 0.475 4.795 4.320 -0.000 0.000 0.234 197 A C 0.699 178.278 177.584 -0.007 0.000 1.055 197 A CA 0.421 52.452 52.037 -0.011 0.000 0.756 197 A CB -0.773 18.207 19.000 -0.032 0.000 0.986 197 A HN 2.026 nan 8.150 nan 0.000 0.505 198 A N 1.514 124.329 122.820 -0.008 0.000 2.252 198 A HA 0.728 5.048 4.320 -0.000 0.000 0.305 198 A C 0.164 177.753 177.584 0.007 0.000 1.097 198 A CA 0.119 52.150 52.037 -0.009 0.000 0.849 198 A CB 0.449 19.436 19.000 -0.022 0.000 1.142 198 A HN 1.171 nan 8.150 nan 0.000 0.499 199 E N -0.151 120.065 120.200 0.026 0.000 2.430 199 E HA 0.373 4.723 4.350 -0.000 0.000 0.279 199 E C -1.412 175.224 176.600 0.061 0.000 1.003 199 E CA -0.898 55.527 56.400 0.041 0.000 0.801 199 E CB 0.748 30.483 29.700 0.058 0.000 1.313 199 E HN 0.390 nan 8.360 nan 0.000 0.459 200 E N 0.744 120.979 120.200 0.058 0.000 2.376 200 E HA 0.273 4.623 4.350 -0.000 0.000 0.266 200 E C -0.715 175.977 176.600 0.153 0.000 1.009 200 E CA -0.107 56.336 56.400 0.072 0.000 0.902 200 E CB 1.548 31.272 29.700 0.040 0.000 0.972 200 E HN 0.327 nan 8.360 nan 0.000 0.439 201 V N 5.789 125.791 119.914 0.147 0.000 2.623 201 V HA 0.237 4.357 4.120 -0.000 0.000 0.304 201 V C -2.353 173.817 176.094 0.127 0.000 1.054 201 V CA -2.204 60.215 62.300 0.199 0.000 0.882 201 V CB 2.174 34.092 31.823 0.159 0.000 1.002 201 V HN 0.482 nan 8.190 nan 0.000 0.424 202 P HA 0.132 nan 4.420 nan 0.000 0.264 202 P C 1.081 178.448 177.300 0.113 0.000 1.183 202 P CA 0.167 63.301 63.100 0.057 0.000 0.763 202 P CB 0.462 32.091 31.700 -0.119 0.000 0.807 203 I N -0.451 120.168 120.570 0.082 0.000 2.761 203 I HA 0.080 4.250 4.170 -0.000 0.000 0.261 203 I C 0.426 176.582 176.117 0.065 0.000 1.198 203 I CA 0.994 62.334 61.300 0.066 0.000 1.482 203 I CB -0.104 37.924 38.000 0.048 0.000 1.100 203 I HN 0.110 nan 8.210 nan 0.000 0.445 204 E N 2.722 122.971 120.200 0.082 0.000 2.283 204 E HA 0.436 4.786 4.350 -0.000 0.000 0.267 204 E C -2.357 174.300 176.600 0.094 0.000 1.045 204 E CA -2.747 53.696 56.400 0.071 0.000 0.884 204 E CB 0.258 30.002 29.700 0.073 0.000 1.106 204 E HN 0.074 nan 8.360 nan 0.000 0.408 205 P HA 0.084 nan 4.420 nan 0.000 0.269 205 P C -0.902 176.402 177.300 0.006 0.000 1.209 205 P CA 0.235 63.300 63.100 -0.057 0.000 0.776 205 P CB 0.080 31.726 31.700 -0.091 0.000 0.876 206 Y N -1.082 119.063 120.300 -0.259 0.000 2.624 206 Y HA 0.631 5.181 4.550 -0.000 0.000 0.334 206 Y C -1.385 174.321 175.900 -0.324 0.000 1.155 206 Y CA -1.366 56.523 58.100 -0.352 0.000 1.046 206 Y CB 0.729 38.736 38.460 -0.754 0.000 1.316 206 Y HN 0.190 nan 8.280 nan 0.000 0.457 207 N N 1.035 119.622 118.700 -0.190 0.000 2.272 207 N HA 0.727 5.467 4.740 -0.000 0.000 0.305 207 N C -1.721 173.748 175.510 -0.069 0.000 1.103 207 N CA -0.672 52.253 53.050 -0.208 0.000 0.791 207 N CB 2.538 40.953 38.487 -0.119 0.000 1.356 207 N HN 0.676 nan 8.380 nan 0.000 0.486 208 I N 1.958 122.474 120.570 -0.091 0.000 2.465 208 I HA 0.421 4.591 4.170 -0.000 0.000 0.291 208 I C -2.191 173.925 176.117 -0.002 0.000 1.014 208 I CA -2.193 59.119 61.300 0.019 0.000 1.093 208 I CB 2.277 40.301 38.000 0.039 0.000 1.267 208 I HN 0.295 nan 8.210 nan 0.000 0.431 209 P HA 0.204 nan 4.420 nan 0.000 0.272 209 P C -0.796 176.508 177.300 0.007 0.000 1.223 209 P CA -0.191 62.916 63.100 0.011 0.000 0.784 209 P CB 0.954 32.670 31.700 0.027 0.000 0.923 210 L N 0.979 122.195 121.223 -0.011 0.000 2.439 210 L HA 0.187 4.527 4.340 -0.000 0.000 0.259 210 L C 1.079 177.949 176.870 0.001 0.000 1.129 210 L CA -0.512 54.321 54.840 -0.012 0.000 0.803 210 L CB 0.104 42.143 42.059 -0.033 0.000 1.161 210 L HN 0.499 nan 8.230 nan 0.000 0.462 211 S N 0.392 116.096 115.700 0.007 0.000 3.587 211 S HA -0.155 4.315 4.470 -0.000 0.000 0.337 211 S C -0.277 174.342 174.600 0.032 0.000 1.119 211 S CA 0.588 58.801 58.200 0.023 0.000 0.976 211 S CB -1.205 61.998 63.200 0.005 0.000 0.922 211 S HN 0.634 nan 8.310 nan 0.000 0.503 212 Q N -0.400 119.427 119.800 0.045 0.000 2.274 212 Q HA 0.714 5.054 4.340 -0.000 0.000 0.268 212 Q C -0.135 175.912 176.000 0.078 0.000 1.015 212 Q CA -0.047 55.789 55.803 0.056 0.000 0.775 212 Q CB 2.123 30.891 28.738 0.049 0.000 1.256 212 Q HN 0.430 nan 8.270 nan 0.000 0.442 213 A N 2.130 125.008 122.820 0.098 0.000 2.287 213 A HA 0.505 4.825 4.320 -0.000 0.000 0.273 213 A C -0.283 177.360 177.584 0.099 0.000 1.091 213 A CA -0.265 51.843 52.037 0.118 0.000 0.817 213 A CB 0.737 19.830 19.000 0.155 0.000 1.069 213 A HN 0.688 nan 8.150 nan 0.000 0.492 214 E N 0.821 121.082 120.200 0.101 0.000 2.199 214 E HA 0.476 4.826 4.350 -0.000 0.000 0.265 214 E C -1.613 175.033 176.600 0.078 0.000 0.882 214 E CA -0.578 55.875 56.400 0.087 0.000 0.759 214 E CB 1.585 31.340 29.700 0.093 0.000 1.148 214 E HN 0.357 nan 8.360 nan 0.000 0.412 215 V N 7.487 127.440 119.914 0.065 0.000 2.356 215 V HA 0.060 4.180 4.120 -0.000 0.000 0.258 215 V C 1.295 177.416 176.094 0.045 0.000 1.065 215 V CA 0.151 62.484 62.300 0.055 0.000 0.935 215 V CB 0.095 31.947 31.823 0.047 0.000 1.061 215 V HN 0.697 nan 8.190 nan 0.000 0.484 216 I N 1.565 122.161 120.570 0.042 0.000 3.226 216 I HA 0.244 4.414 4.170 -0.000 0.000 0.277 216 I C 0.766 176.898 176.117 0.025 0.000 1.243 216 I CA 0.730 62.051 61.300 0.034 0.000 1.459 216 I CB 0.249 38.272 38.000 0.037 0.000 1.093 216 I HN 0.609 nan 8.210 nan 0.000 0.453 217 Q N 2.073 121.887 119.800 0.023 0.000 2.268 217 Q HA 0.294 4.634 4.340 -0.000 0.000 0.266 217 Q C -1.120 174.890 176.000 0.018 0.000 1.006 217 Q CA -0.564 55.250 55.803 0.017 0.000 0.824 217 Q CB 2.210 30.957 28.738 0.014 0.000 1.306 217 Q HN 0.379 nan 8.270 nan 0.000 0.424 218 E N 1.703 121.912 120.200 0.015 0.000 2.331 218 E HA 0.631 4.981 4.350 -0.000 0.000 0.272 218 E C -0.735 175.872 176.600 0.013 0.000 1.036 218 E CA -0.103 56.306 56.400 0.015 0.000 0.864 218 E CB 1.016 30.724 29.700 0.013 0.000 1.035 218 E HN 0.743 nan 8.360 nan 0.000 0.408 219 G N 0.443 109.251 108.800 0.014 0.000 2.660 219 G HA2 0.292 4.252 3.960 -0.000 0.000 0.290 219 G HA3 0.292 4.252 3.960 -0.000 0.000 0.290 219 G C -0.250 174.656 174.900 0.011 0.000 1.432 219 G CA -0.049 45.057 45.100 0.011 0.000 0.807 219 G HN 0.492 nan 8.290 nan 0.000 0.485 220 S N -1.654 114.051 115.700 0.009 0.000 2.604 220 S HA 0.185 4.655 4.470 -0.000 0.000 0.235 220 S C 0.437 175.040 174.600 0.005 0.000 1.043 220 S CA 0.490 58.694 58.200 0.007 0.000 0.997 220 S CB 0.635 63.839 63.200 0.007 0.000 0.956 220 S HN 0.319 nan 8.310 nan 0.000 0.535 221 D N 1.155 121.558 120.400 0.004 0.000 2.338 221 D HA 0.352 4.992 4.640 -0.000 0.000 0.208 221 D C 0.284 176.582 176.300 -0.004 0.000 0.997 221 D CA 0.547 54.547 54.000 0.001 0.000 0.880 221 D CB 1.291 42.092 40.800 0.001 0.000 0.980 221 D HN 0.336 nan 8.370 nan 0.000 0.509 222 V N -0.092 119.820 119.914 -0.003 0.000 3.077 222 V HA 0.351 4.471 4.120 -0.000 0.000 0.299 222 V C -1.523 174.571 176.094 -0.001 0.000 1.276 222 V CA -0.475 61.820 62.300 -0.008 0.000 0.993 222 V CB 2.331 34.142 31.823 -0.019 0.000 1.076 222 V HN -0.076 nan 8.190 nan 0.000 0.434 223 T N 6.754 121.309 114.554 0.002 0.000 2.794 223 T HA 0.732 5.081 4.350 -0.000 0.000 0.280 223 T C -1.017 173.688 174.700 0.008 0.000 0.987 223 T CA -0.261 61.848 62.100 0.015 0.000 0.993 223 T CB 1.146 70.032 68.868 0.031 0.000 0.939 223 T HN 0.417 nan 8.240 nan 0.000 0.449 224 L N 3.821 125.050 121.223 0.010 0.000 2.333 224 L HA 0.644 4.984 4.340 -0.000 0.000 0.280 224 L C -0.527 176.354 176.870 0.018 0.000 1.004 224 L CA -0.564 54.273 54.840 -0.004 0.000 0.820 224 L CB 1.849 43.896 42.059 -0.020 0.000 1.247 224 L HN 0.414 nan 8.230 nan 0.000 0.416 225 V N 2.560 122.487 119.914 0.021 0.000 2.540 225 V HA 0.998 5.118 4.120 -0.000 0.000 0.302 225 V C -0.098 176.009 176.094 0.022 0.000 1.035 225 V CA -0.377 61.973 62.300 0.083 0.000 0.873 225 V CB 1.462 33.383 31.823 0.164 0.000 0.992 225 V HN 0.938 nan 8.190 nan 0.000 0.428 226 A N 3.815 126.667 122.820 0.054 0.000 2.515 226 A HA 1.032 5.351 4.320 -0.000 0.000 0.299 226 A C -2.168 175.487 177.584 0.118 0.000 1.179 226 A CA -0.550 51.383 52.037 -0.172 0.000 0.656 226 A CB 1.629 20.488 19.000 -0.235 0.000 1.306 226 A HN 1.397 nan 8.150 nan 0.000 0.459 227 W N -2.409 118.921 121.300 0.051 0.000 3.074 227 W HA 0.672 5.332 4.660 -0.000 0.000 0.332 227 W C 0.430 176.953 176.519 0.006 0.000 1.253 227 W CA -0.427 56.913 57.345 -0.007 0.000 1.180 227 W CB 0.110 29.552 29.460 -0.031 0.000 1.445 227 W HN 2.361 nan 8.180 nan 0.000 0.573 228 G N 0.666 109.544 108.800 0.129 0.000 2.564 228 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.273 228 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.273 228 G C 0.695 175.640 174.900 0.074 0.000 1.242 228 G CA 1.206 46.346 45.100 0.066 0.000 0.951 228 G HN 1.170 nan 8.290 nan 0.000 0.564 229 T N 0.252 114.929 114.554 0.204 0.000 2.803 229 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 229 T C 2.245 176.978 174.700 0.055 0.000 1.052 229 T CA 2.232 64.444 62.100 0.187 0.000 1.136 229 T CB -0.212 68.764 68.868 0.180 0.000 0.864 229 T HN 0.634 nan 8.240 nan 0.000 0.467 230 Q N 0.816 120.618 119.800 0.003 0.000 2.297 230 Q HA -0.056 4.284 4.340 -0.000 0.000 0.208 230 Q C 2.049 177.966 176.000 -0.138 0.000 0.981 230 Q CA 0.796 56.545 55.803 -0.091 0.000 0.876 230 Q CB -0.651 27.978 28.738 -0.183 0.000 0.921 230 Q HN 0.415 nan 8.270 nan 0.000 0.446 231 V N 0.237 120.030 119.914 -0.201 0.000 2.407 231 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 231 V C 1.920 177.855 176.094 -0.266 0.000 1.055 231 V CA 1.988 64.137 62.300 -0.251 0.000 1.049 231 V CB -0.716 30.919 31.823 -0.314 0.000 0.662 231 V HN 0.523 nan 8.190 nan 0.000 0.455 232 H N -0.560 118.509 119.070 -0.003 0.000 2.423 232 H HA -0.028 4.528 4.556 -0.000 0.000 0.297 232 H C 2.359 177.664 175.328 -0.040 0.000 1.075 232 H CA 1.554 57.594 56.048 -0.013 0.000 1.342 232 H CB -0.343 29.418 29.762 -0.003 0.000 1.395 232 H HN 0.345 nan 8.280 nan 0.000 0.530 233 V N 2.188 122.115 119.914 0.021 0.000 2.307 233 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 233 V C 2.708 178.763 176.094 -0.066 0.000 1.045 233 V CA 1.768 64.044 62.300 -0.039 0.000 1.024 233 V CB -0.624 31.162 31.823 -0.062 0.000 0.651 233 V HN 0.419 nan 8.190 nan 0.000 0.449 234 I N -1.466 119.062 120.570 -0.071 0.000 2.676 234 I HA -0.132 4.038 4.170 -0.000 0.000 0.259 234 I C 2.511 178.604 176.117 -0.041 0.000 1.194 234 I CA 1.368 62.629 61.300 -0.064 0.000 1.473 234 I CB -0.504 37.453 38.000 -0.072 0.000 1.096 234 I HN 0.071 nan 8.210 nan 0.000 0.443 235 R N 1.154 121.638 120.500 -0.026 0.000 2.075 235 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 235 R C 2.325 178.613 176.300 -0.020 0.000 1.126 235 R CA 1.841 57.939 56.100 -0.005 0.000 0.963 235 R CB -0.291 30.030 30.300 0.035 0.000 0.858 235 R HN 0.534 nan 8.270 nan 0.000 0.435 236 E N 0.235 120.412 120.200 -0.039 0.000 2.072 236 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 236 E C 1.775 178.308 176.600 -0.111 0.000 0.985 236 E CA 1.036 57.386 56.400 -0.083 0.000 0.801 236 E CB 0.202 29.834 29.700 -0.114 0.000 0.750 236 E HN 0.060 nan 8.360 nan 0.000 0.452 237 V N 1.154 121.012 119.914 -0.095 0.000 2.407 237 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 237 V C 2.403 178.498 176.094 0.003 0.000 1.055 237 V CA 1.775 64.043 62.300 -0.053 0.000 1.049 237 V CB -0.759 31.044 31.823 -0.033 0.000 0.662 237 V HN 0.460 nan 8.190 nan 0.000 0.455 238 A N -0.771 122.043 122.820 -0.010 0.000 1.933 238 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 238 A C 2.556 180.143 177.584 0.005 0.000 1.175 238 A CA 2.195 54.234 52.037 0.005 0.000 0.628 238 A CB -0.688 18.311 19.000 -0.001 0.000 0.814 238 A HN 0.487 nan 8.150 nan 0.000 0.444 239 S N -0.899 114.791 115.700 -0.017 0.000 2.368 239 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 239 S C 2.096 176.678 174.600 -0.029 0.000 1.029 239 S CA 1.683 59.868 58.200 -0.024 0.000 0.988 239 S CB -0.408 62.767 63.200 -0.041 0.000 0.838 239 S HN 0.532 nan 8.310 nan 0.000 0.462 240 M N 0.974 120.537 119.600 -0.061 0.000 2.117 240 M HA -0.027 4.453 4.480 -0.000 0.000 0.262 240 M C 2.425 178.766 176.300 0.067 0.000 1.065 240 M CA 1.536 56.775 55.300 -0.103 0.000 1.114 240 M CB -0.452 31.965 32.600 -0.305 0.000 1.361 240 M HN 0.470 nan 8.290 nan 0.000 0.408 241 A N 0.139 123.054 122.820 0.159 0.000 1.930 241 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 241 A C 2.178 179.827 177.584 0.108 0.000 1.175 241 A CA 1.689 53.846 52.037 0.199 0.000 0.627 241 A CB -0.576 18.493 19.000 0.115 0.000 0.815 241 A HN 0.441 nan 8.150 nan 0.000 0.443 242 K N -0.356 120.080 120.400 0.060 0.000 2.025 242 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 242 K C 2.055 178.679 176.600 0.040 0.000 1.049 242 K CA 1.694 58.004 56.287 0.039 0.000 0.933 242 K CB -0.117 32.395 32.500 0.021 0.000 0.714 242 K HN 0.416 nan 8.250 nan 0.000 0.438 243 E N 1.106 121.326 120.200 0.033 0.000 2.015 243 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 243 E C 1.586 178.213 176.600 0.046 0.000 0.991 243 E CA 1.883 58.299 56.400 0.025 0.000 0.802 243 E CB 0.126 29.826 29.700 0.001 0.000 0.759 243 E HN 0.239 nan 8.360 nan 0.000 0.447 244 K N -0.651 119.793 120.400 0.074 0.000 2.243 244 K HA 0.110 4.430 4.320 -0.000 0.000 0.201 244 K C 1.663 178.343 176.600 0.134 0.000 1.051 244 K CA 0.872 57.227 56.287 0.113 0.000 0.970 244 K CB 0.300 32.895 32.500 0.157 0.000 0.755 244 K HN 0.187 nan 8.250 nan 0.000 0.465 245 L N -1.156 120.147 121.223 0.133 0.000 2.878 245 L HA 0.284 4.624 4.340 -0.000 0.000 0.253 245 L C 0.756 177.659 176.870 0.056 0.000 1.135 245 L CA -0.029 54.867 54.840 0.093 0.000 0.943 245 L CB 0.795 42.905 42.059 0.086 0.000 1.307 245 L HN 0.274 nan 8.230 nan 0.000 0.545 246 G N 1.679 110.510 108.800 0.052 0.000 2.221 246 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.265 246 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.265 246 G C -0.082 174.834 174.900 0.027 0.000 1.041 246 G CA 0.161 45.281 45.100 0.034 0.000 0.807 246 G HN 0.108 nan 8.290 nan 0.000 0.502 247 V N 0.335 120.268 119.914 0.032 0.000 2.427 247 V HA 0.664 4.784 4.120 -0.000 0.000 0.286 247 V C 0.771 176.876 176.094 0.019 0.000 1.034 247 V CA 0.103 62.416 62.300 0.021 0.000 0.893 247 V CB 1.864 33.696 31.823 0.015 0.000 0.982 247 V HN 0.515 nan 8.190 nan 0.000 0.452 248 S N 4.602 120.310 115.700 0.012 0.000 2.399 248 S HA 0.310 4.780 4.470 -0.000 0.000 0.301 248 S C -0.295 174.310 174.600 0.008 0.000 1.093 248 S CA -0.519 57.687 58.200 0.011 0.000 1.077 248 S CB -0.231 62.974 63.200 0.009 0.000 0.980 248 S HN 0.814 nan 8.310 nan 0.000 0.494 249 C N 4.547 123.853 119.300 0.009 0.000 2.319 249 C HA 0.480 4.939 4.460 -0.000 0.000 0.335 249 C C 0.444 175.440 174.990 0.009 0.000 1.274 249 C CA -0.848 58.173 59.018 0.007 0.000 1.806 249 C CB 0.199 27.942 27.740 0.005 0.000 2.329 249 C HN 0.896 nan 8.230 nan 0.000 0.524 250 E N 1.942 122.149 120.200 0.011 0.000 2.130 250 E HA 0.446 4.796 4.350 -0.000 0.000 0.284 250 E C -1.045 175.568 176.600 0.020 0.000 1.018 250 E CA -0.188 56.223 56.400 0.018 0.000 0.817 250 E CB 0.678 30.391 29.700 0.022 0.000 1.078 250 E HN 0.550 nan 8.360 nan 0.000 0.396 251 V N 6.993 126.919 119.914 0.021 0.000 2.370 251 V HA 0.355 4.475 4.120 -0.000 0.000 0.279 251 V C 0.051 176.167 176.094 0.036 0.000 1.029 251 V CA -0.467 61.845 62.300 0.020 0.000 0.870 251 V CB 0.843 32.672 31.823 0.010 0.000 0.984 251 V HN 0.652 nan 8.190 nan 0.000 0.451 252 I N 3.659 124.259 120.570 0.050 0.000 2.465 252 I HA 0.409 4.578 4.170 -0.000 0.000 0.291 252 I C -0.772 175.405 176.117 0.099 0.000 1.014 252 I CA -0.578 60.769 61.300 0.079 0.000 1.093 252 I CB 2.192 40.255 38.000 0.105 0.000 1.267 252 I HN 0.476 nan 8.210 nan 0.000 0.431 253 D N 5.497 125.958 120.400 0.102 0.000 2.359 253 D HA 0.158 4.798 4.640 -0.000 0.000 0.230 253 D C 0.521 176.923 176.300 0.171 0.000 1.118 253 D CA -0.389 53.685 54.000 0.123 0.000 0.844 253 D CB 1.535 42.383 40.800 0.079 0.000 1.059 253 D HN 0.384 nan 8.370 nan 0.000 0.493 254 L N 5.437 126.815 121.223 0.259 0.000 2.083 254 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 254 L C 1.824 178.765 176.870 0.119 0.000 1.083 254 L CA 1.628 56.606 54.840 0.230 0.000 0.752 254 L CB -0.195 42.031 42.059 0.279 0.000 0.899 254 L HN 0.631 nan 8.230 nan 0.000 0.433 255 R N -2.750 117.802 120.500 0.085 0.000 1.384 255 R HA -0.219 4.121 4.340 -0.000 0.000 0.053 255 R C 0.373 176.620 176.300 -0.088 0.000 0.951 255 R CA 1.932 58.038 56.100 0.009 0.000 1.970 255 R CB -2.508 27.820 30.300 0.047 0.000 0.294 255 R HN 0.409 nan 8.270 nan 0.000 0.723 256 T N 1.685 116.200 114.554 -0.066 0.000 2.758 256 T HA 0.406 4.756 4.350 -0.000 0.000 0.285 256 T C 1.289 175.874 174.700 -0.191 0.000 0.981 256 T CA -0.579 61.452 62.100 -0.114 0.000 0.965 256 T CB 1.557 70.405 68.868 -0.034 0.000 0.927 256 T HN 0.123 nan 8.240 nan 0.000 0.448 257 I N 3.098 123.430 120.570 -0.397 0.000 2.233 257 I HA 0.120 4.290 4.170 -0.000 0.000 0.243 257 I C 1.000 176.823 176.117 -0.490 0.000 1.093 257 I CA 1.372 62.224 61.300 -0.747 0.000 1.380 257 I CB -0.444 36.997 38.000 -0.931 0.000 1.067 257 I HN 0.615 nan 8.210 nan 0.000 0.413 258 I N -2.593 117.845 120.570 -0.220 0.000 2.752 258 I HA 0.446 4.616 4.170 -0.000 0.000 0.295 258 I C -3.025 173.090 176.117 -0.002 0.000 1.219 258 I CA -2.232 59.067 61.300 -0.003 0.000 1.030 258 I CB 2.104 40.123 38.000 0.033 0.000 1.259 258 I HN -0.270 nan 8.210 nan 0.000 0.423 259 P HA 0.054 nan 4.420 nan 0.000 0.267 259 P C -0.844 176.549 177.300 0.155 0.000 1.209 259 P CA 0.078 63.241 63.100 0.104 0.000 0.763 259 P CB 0.175 31.895 31.700 0.033 0.000 0.816 260 W N 2.746 124.065 121.300 0.031 0.000 2.283 260 W HA 0.333 4.993 4.660 -0.000 0.000 0.341 260 W C -0.279 176.273 176.519 0.056 0.000 1.206 260 W CA -0.771 56.603 57.345 0.048 0.000 1.294 260 W CB -0.056 29.500 29.460 0.159 0.000 1.154 260 W HN 0.260 nan 8.180 nan 0.000 0.613 261 D N 1.933 122.439 120.400 0.177 0.000 2.551 261 D HA 0.121 4.761 4.640 -0.000 0.000 0.223 261 D C 1.294 177.515 176.300 -0.131 0.000 1.144 261 D CA -0.074 53.926 54.000 0.001 0.000 1.025 261 D CB 0.361 41.216 40.800 0.093 0.000 1.085 261 D HN 0.162 nan 8.370 nan 0.000 0.506 262 V N 2.619 122.174 119.914 -0.599 0.000 2.287 262 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 262 V C 1.802 177.743 176.094 -0.256 0.000 1.053 262 V CA 1.685 63.512 62.300 -0.789 0.000 1.027 262 V CB -0.312 30.992 31.823 -0.864 0.000 0.646 262 V HN 0.402 nan 8.190 nan 0.000 0.447 263 D N 0.059 120.352 120.400 -0.178 0.000 2.106 263 D HA -0.162 4.478 4.640 -0.000 0.000 0.191 263 D C 2.317 178.607 176.300 -0.015 0.000 0.997 263 D CA 2.074 56.028 54.000 -0.076 0.000 0.834 263 D CB -0.646 40.115 40.800 -0.065 0.000 0.956 263 D HN 0.397 nan 8.370 nan 0.000 0.448 264 T N 1.122 115.682 114.554 0.010 0.000 2.720 264 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 264 T C 1.909 176.656 174.700 0.078 0.000 1.037 264 T CA 0.602 62.732 62.100 0.049 0.000 1.144 264 T CB -0.063 68.846 68.868 0.068 0.000 0.864 264 T HN 0.066 nan 8.240 nan 0.000 0.444 265 I N 1.077 121.718 120.570 0.119 0.000 2.202 265 I HA -0.110 4.060 4.170 -0.000 0.000 0.242 265 I C 2.772 178.959 176.117 0.116 0.000 1.091 265 I CA 0.689 62.089 61.300 0.167 0.000 1.368 265 I CB -1.695 36.500 38.000 0.325 0.000 1.058 265 I HN 0.327 nan 8.210 nan 0.000 0.410 266 C N 0.828 120.178 119.300 0.085 0.000 2.429 266 C HA -0.169 4.291 4.460 -0.000 0.000 0.277 266 C C 2.907 177.923 174.990 0.043 0.000 1.262 266 C CA 0.782 59.836 59.018 0.060 0.000 1.733 266 C CB -0.904 26.854 27.740 0.029 0.000 2.010 266 C HN 0.493 nan 8.230 nan 0.000 0.483 267 K N 0.818 121.239 120.400 0.034 0.000 2.032 267 K HA -0.194 4.125 4.320 -0.000 0.000 0.209 267 K C 2.323 178.942 176.600 0.033 0.000 1.048 267 K CA 1.858 58.162 56.287 0.028 0.000 0.927 267 K CB -0.356 32.158 32.500 0.023 0.000 0.712 267 K HN 0.430 nan 8.250 nan 0.000 0.441 268 S N -0.067 115.659 115.700 0.043 0.000 2.368 268 S HA -0.097 4.373 4.470 -0.000 0.000 0.225 268 S C 1.885 176.506 174.600 0.036 0.000 1.030 268 S CA 1.372 59.597 58.200 0.041 0.000 0.999 268 S CB -0.148 63.084 63.200 0.053 0.000 0.844 268 S HN 0.230 nan 8.310 nan 0.000 0.459 269 V N 1.845 121.784 119.914 0.042 0.000 2.515 269 V HA -0.075 4.045 4.120 -0.000 0.000 0.250 269 V C 2.222 178.329 176.094 0.021 0.000 1.058 269 V CA 1.506 63.825 62.300 0.032 0.000 1.064 269 V CB -0.641 31.207 31.823 0.042 0.000 0.675 269 V HN 0.496 nan 8.190 nan 0.000 0.461 270 I N 0.176 120.761 120.570 0.024 0.000 2.264 270 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 270 I C 2.570 178.694 176.117 0.012 0.000 1.111 270 I CA 1.939 63.249 61.300 0.017 0.000 1.382 270 I CB -0.296 37.716 38.000 0.020 0.000 1.060 270 I HN 0.307 nan 8.210 nan 0.000 0.418 271 K N 0.534 120.943 120.400 0.014 0.000 2.031 271 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 271 K C 2.174 178.778 176.600 0.007 0.000 1.049 271 K CA 1.979 58.273 56.287 0.011 0.000 0.939 271 K CB -0.110 32.398 32.500 0.013 0.000 0.717 271 K HN 0.382 nan 8.250 nan 0.000 0.438 272 T N -3.298 111.261 114.554 0.008 0.000 2.937 272 T HA 0.124 4.474 4.350 -0.000 0.000 0.260 272 T C 1.566 176.264 174.700 -0.004 0.000 1.051 272 T CA 1.019 63.121 62.100 0.003 0.000 1.141 272 T CB -0.213 68.659 68.868 0.006 0.000 0.879 272 T HN 0.468 nan 8.240 nan 0.000 0.459 273 G N 1.508 110.304 108.800 -0.007 0.000 2.179 273 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 273 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 273 G C 0.147 175.029 174.900 -0.029 0.000 0.977 273 G CA 0.188 45.277 45.100 -0.019 0.000 0.641 273 G HN 0.799 nan 8.290 nan 0.000 0.533 274 R N -1.176 119.310 120.500 -0.023 0.000 2.626 274 R HA 0.720 5.060 4.340 -0.000 0.000 0.274 274 R C -1.525 174.759 176.300 -0.026 0.000 1.031 274 R CA -0.887 55.191 56.100 -0.036 0.000 0.898 274 R CB 2.081 32.359 30.300 -0.037 0.000 1.222 274 R HN 0.327 nan 8.270 nan 0.000 0.455 275 L N 2.900 124.102 121.223 -0.036 0.000 2.431 275 L HA 0.617 4.957 4.340 -0.000 0.000 0.266 275 L C -1.919 174.924 176.870 -0.045 0.000 0.978 275 L CA -0.628 54.198 54.840 -0.023 0.000 0.822 275 L CB 2.134 44.192 42.059 -0.002 0.000 1.310 275 L HN 0.683 nan 8.230 nan 0.000 0.409 276 L N 5.464 126.661 121.223 -0.043 0.000 2.381 276 L HA 0.721 5.061 4.340 -0.000 0.000 0.274 276 L C -1.505 175.324 176.870 -0.068 0.000 0.988 276 L CA -0.309 54.490 54.840 -0.068 0.000 0.824 276 L CB 1.581 43.594 42.059 -0.075 0.000 1.263 276 L HN 0.685 nan 8.230 nan 0.000 0.410 277 I N 3.717 124.230 120.570 -0.095 0.000 2.474 277 I HA 0.541 4.711 4.170 -0.000 0.000 0.294 277 I C -0.262 175.721 176.117 -0.224 0.000 1.005 277 I CA -0.277 60.958 61.300 -0.109 0.000 1.113 277 I CB 2.087 40.055 38.000 -0.053 0.000 1.289 277 I HN 0.525 nan 8.210 nan 0.000 0.436 278 S N 3.951 119.472 115.700 -0.299 0.000 2.547 278 S HA 0.775 5.245 4.470 -0.000 0.000 0.281 278 S C -1.360 172.930 174.600 -0.518 0.000 1.118 278 S CA -0.512 57.455 58.200 -0.389 0.000 0.947 278 S CB 0.718 63.754 63.200 -0.272 0.000 1.053 278 S HN 0.773 nan 8.310 nan 0.000 0.482 279 H N 0.609 119.445 119.070 -0.390 0.000 3.046 279 H HA 0.515 5.071 4.556 -0.000 0.000 0.363 279 H C 0.212 175.409 175.328 -0.218 0.000 1.203 279 H CA -0.757 55.034 56.048 -0.429 0.000 1.169 279 H CB 0.316 29.805 29.762 -0.455 0.000 1.851 279 H HN 0.474 nan 8.280 nan 0.000 0.546 280 E N 1.359 121.577 120.200 0.030 0.000 2.153 280 E HA 0.003 4.353 4.350 -0.000 0.000 0.194 280 E C 0.703 177.410 176.600 0.178 0.000 0.988 280 E CA 1.019 57.449 56.400 0.051 0.000 0.811 280 E CB 0.079 29.745 29.700 -0.056 0.000 0.746 280 E HN 0.689 nan 8.360 nan 0.000 0.466 281 A N 2.378 125.314 122.820 0.193 0.000 2.507 281 A HA 0.110 4.430 4.320 -0.000 0.000 0.235 281 A C -2.252 175.486 177.584 0.256 0.000 1.070 281 A CA -1.087 51.037 52.037 0.145 0.000 0.768 281 A CB -0.219 18.736 19.000 -0.074 0.000 1.011 281 A HN -0.105 nan 8.150 nan 0.000 0.502 282 P HA -0.019 nan 4.420 nan 0.000 0.266 282 P C 1.033 178.442 177.300 0.182 0.000 1.193 282 P CA -0.175 63.024 63.100 0.165 0.000 0.770 282 P CB 0.376 32.153 31.700 0.129 0.000 0.836 283 L N 3.230 124.512 121.223 0.099 0.000 1.955 283 L HA -0.086 4.254 4.340 -0.000 0.000 0.213 283 L C 0.635 177.550 176.870 0.075 0.000 1.072 283 L CA 2.102 56.983 54.840 0.068 0.000 0.755 283 L CB -1.429 40.627 42.059 -0.004 0.000 0.888 283 L HN 0.265 nan 8.230 nan 0.000 0.432 284 T N 0.949 115.528 114.554 0.043 0.000 2.793 284 T HA 0.378 4.728 4.350 -0.000 0.000 0.289 284 T C 0.950 175.650 174.700 0.000 0.000 0.956 284 T CA 0.693 62.804 62.100 0.019 0.000 1.177 284 T CB -0.111 68.766 68.868 0.014 0.000 0.897 284 T HN 0.779 nan 8.240 nan 0.000 0.533 285 G N 3.059 111.854 108.800 -0.007 0.000 2.184 285 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.264 285 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.264 285 G C 0.545 175.429 174.900 -0.028 0.000 0.975 285 G CA -0.138 44.940 45.100 -0.036 0.000 0.642 285 G HN 1.126 nan 8.290 nan 0.000 0.536 286 G N -1.069 107.758 108.800 0.044 0.000 2.636 286 G HA2 0.437 4.397 3.960 -0.000 0.000 0.246 286 G HA3 0.437 4.397 3.960 -0.000 0.000 0.246 286 G C 0.650 175.662 174.900 0.187 0.000 1.216 286 G CA 0.199 45.355 45.100 0.093 0.000 0.854 286 G HN 0.427 nan 8.290 nan 0.000 0.572 287 F N 1.781 121.732 119.950 0.002 0.000 2.333 287 F HA -0.022 4.505 4.527 -0.000 0.000 0.300 287 F C 2.601 178.494 175.800 0.155 0.000 1.083 287 F CA 1.232 59.252 58.000 0.032 0.000 1.395 287 F CB -0.013 38.919 39.000 -0.113 0.000 1.056 287 F HN 0.413 nan 8.300 nan 0.000 0.529 288 A N -0.954 122.112 122.820 0.410 0.000 2.024 288 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 288 A C 2.408 179.930 177.584 -0.103 0.000 1.164 288 A CA 1.894 54.008 52.037 0.128 0.000 0.643 288 A CB -1.044 17.974 19.000 0.030 0.000 0.806 288 A HN 0.367 nan 8.150 nan 0.000 0.451 289 S N -0.490 115.163 115.700 -0.079 0.000 2.368 289 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 289 S C 1.976 176.454 174.600 -0.204 0.000 1.030 289 S CA 1.590 59.724 58.200 -0.110 0.000 0.999 289 S CB -0.239 62.924 63.200 -0.061 0.000 0.844 289 S HN 0.731 nan 8.310 nan 0.000 0.459 290 E N 1.544 121.504 120.200 -0.399 0.000 2.072 290 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 290 E C 1.783 178.091 176.600 -0.486 0.000 0.985 290 E CA 1.087 57.200 56.400 -0.478 0.000 0.801 290 E CB -0.406 28.808 29.700 -0.811 0.000 0.750 290 E HN 0.540 nan 8.360 nan 0.000 0.452 291 I N -0.073 120.031 120.570 -0.776 0.000 2.179 291 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 291 I C 2.553 178.596 176.117 -0.125 0.000 1.088 291 I CA 1.310 62.264 61.300 -0.578 0.000 1.357 291 I CB -0.535 37.139 38.000 -0.544 0.000 1.051 291 I HN 0.143 nan 8.210 nan 0.000 0.409 292 S N 0.709 116.334 115.700 -0.125 0.000 2.359 292 S HA -0.227 4.243 4.470 -0.000 0.000 0.224 292 S C 2.319 176.920 174.600 0.003 0.000 1.035 292 S CA 2.194 60.370 58.200 -0.041 0.000 1.018 292 S CB -0.438 62.728 63.200 -0.058 0.000 0.876 292 S HN 0.609 nan 8.310 nan 0.000 0.448 293 S N 0.185 115.877 115.700 -0.013 0.000 2.368 293 S HA -0.107 4.363 4.470 -0.000 0.000 0.225 293 S C 1.971 176.615 174.600 0.074 0.000 1.030 293 S CA 1.797 60.011 58.200 0.024 0.000 0.999 293 S CB -1.503 61.702 63.200 0.007 0.000 0.844 293 S HN 0.589 nan 8.310 nan 0.000 0.459 294 T N 2.110 116.739 114.554 0.126 0.000 2.777 294 T HA 0.021 4.370 4.350 -0.000 0.000 0.266 294 T C 1.921 176.723 174.700 0.171 0.000 1.040 294 T CA 1.352 63.572 62.100 0.201 0.000 1.141 294 T CB -0.572 68.557 68.868 0.435 0.000 0.868 294 T HN 0.275 nan 8.240 nan 0.000 0.444 295 V N 1.885 121.908 119.914 0.182 0.000 2.343 295 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 295 V C 2.752 178.913 176.094 0.111 0.000 1.051 295 V CA 1.577 63.963 62.300 0.143 0.000 1.036 295 V CB -0.611 31.291 31.823 0.132 0.000 0.654 295 V HN 0.465 nan 8.190 nan 0.000 0.451 296 Q N 0.201 120.064 119.800 0.104 0.000 2.124 296 Q HA -0.250 4.090 4.340 -0.000 0.000 0.202 296 Q C 2.116 178.213 176.000 0.160 0.000 0.977 296 Q CA 1.965 57.848 55.803 0.133 0.000 0.850 296 Q CB -0.040 28.767 28.738 0.115 0.000 0.901 296 Q HN 0.742 nan 8.270 nan 0.000 0.429 297 E N -0.167 120.097 120.200 0.107 0.000 2.072 297 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 297 E C 1.867 178.516 176.600 0.081 0.000 0.985 297 E CA 1.128 57.572 56.400 0.074 0.000 0.801 297 E CB 0.204 29.938 29.700 0.056 0.000 0.750 297 E HN 0.313 nan 8.360 nan 0.000 0.452 298 E N -0.775 119.477 120.200 0.086 0.000 2.250 298 E HA 0.002 4.352 4.350 -0.000 0.000 0.192 298 E C 0.973 177.625 176.600 0.087 0.000 0.986 298 E CA 0.431 56.874 56.400 0.071 0.000 0.849 298 E CB 0.477 30.206 29.700 0.048 0.000 0.797 298 E HN 0.238 nan 8.360 nan 0.000 0.482 299 C N 0.976 120.341 119.300 0.107 0.000 2.849 299 C HA 0.290 4.750 4.460 -0.000 0.000 0.271 299 C C 1.659 176.713 174.990 0.106 0.000 1.519 299 C CA -1.091 57.981 59.018 0.090 0.000 1.783 299 C CB -1.901 25.875 27.740 0.059 0.000 2.869 299 C HN 0.252 nan 8.230 nan 0.000 0.527 300 F N 1.707 121.664 119.950 0.012 0.000 2.120 300 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 300 F C 1.895 177.701 175.800 0.010 0.000 1.095 300 F CA 1.748 59.754 58.000 0.009 0.000 1.249 300 F CB -0.044 38.962 39.000 0.010 0.000 0.995 300 F HN 0.216 nan 8.300 nan 0.000 0.480 301 L N -0.273 120.996 121.223 0.077 0.000 2.376 301 L HA -0.134 4.206 4.340 -0.000 0.000 0.219 301 L C 1.111 177.941 176.870 -0.066 0.000 1.133 301 L CA 1.189 56.025 54.840 -0.008 0.000 0.816 301 L CB -0.615 41.489 42.059 0.075 0.000 0.933 301 L HN 0.247 nan 8.230 nan 0.000 0.449 302 N N -0.885 117.782 118.700 -0.056 0.000 2.368 302 N HA 0.129 4.869 4.740 -0.000 0.000 0.178 302 N C 0.138 175.604 175.510 -0.074 0.000 1.076 302 N CA -0.131 52.891 53.050 -0.048 0.000 0.889 302 N CB 0.318 38.798 38.487 -0.011 0.000 1.040 302 N HN 0.100 nan 8.380 nan 0.000 0.463 303 L N 1.745 122.898 121.223 -0.118 0.000 2.418 303 L HA 0.066 4.406 4.340 -0.000 0.000 0.274 303 L C 0.862 177.648 176.870 -0.139 0.000 1.135 303 L CA 0.321 55.087 54.840 -0.124 0.000 0.870 303 L CB 0.686 42.664 42.059 -0.136 0.000 1.154 303 L HN 0.227 nan 8.230 nan 0.000 0.462 304 E N 2.669 122.818 120.200 -0.085 0.000 2.472 304 E HA 0.268 4.618 4.350 -0.000 0.000 0.196 304 E C 0.095 176.684 176.600 -0.018 0.000 1.033 304 E CA -0.062 56.312 56.400 -0.043 0.000 0.886 304 E CB 0.735 30.429 29.700 -0.010 0.000 0.944 304 E HN 0.697 nan 8.360 nan 0.000 0.492 305 A N 1.829 124.573 122.820 -0.127 0.000 2.606 305 A HA 0.502 4.822 4.320 -0.000 0.000 0.293 305 A C -2.749 174.613 177.584 -0.369 0.000 1.082 305 A CA -1.431 50.400 52.037 -0.343 0.000 0.685 305 A CB 0.855 19.695 19.000 -0.267 0.000 1.284 305 A HN -0.165 nan 8.150 nan 0.000 0.408 306 P HA 0.287 nan 4.420 nan 0.000 0.269 306 P C -0.489 176.681 177.300 -0.216 0.000 1.209 306 P CA 0.263 63.179 63.100 -0.307 0.000 0.776 306 P CB 0.252 31.762 31.700 -0.317 0.000 0.876 307 I N 1.168 121.658 120.570 -0.133 0.000 2.556 307 I HA 0.026 4.196 4.170 -0.000 0.000 0.284 307 I C 1.248 177.303 176.117 -0.104 0.000 1.114 307 I CA 0.324 61.566 61.300 -0.098 0.000 1.418 307 I CB 0.420 38.384 38.000 -0.059 0.000 1.394 307 I HN 0.327 nan 8.210 nan 0.000 0.552 308 S N 7.125 122.764 115.700 -0.102 0.000 2.489 308 S HA 0.513 4.983 4.470 -0.000 0.000 0.291 308 S C -0.346 174.185 174.600 -0.114 0.000 1.151 308 S CA -0.781 57.357 58.200 -0.105 0.000 1.082 308 S CB 0.696 63.834 63.200 -0.103 0.000 1.019 308 S HN 0.551 nan 8.310 nan 0.000 0.492 309 R N 3.065 123.490 120.500 -0.127 0.000 2.409 309 R HA 0.504 4.844 4.340 -0.000 0.000 0.313 309 R C -1.519 174.661 176.300 -0.200 0.000 0.953 309 R CA -0.644 55.351 56.100 -0.175 0.000 0.849 309 R CB 1.866 32.069 30.300 -0.161 0.000 1.171 309 R HN 0.475 nan 8.270 nan 0.000 0.458 310 V N 3.941 123.707 119.914 -0.248 0.000 2.304 310 V HA 0.335 4.455 4.120 -0.000 0.000 0.278 310 V C -0.076 175.811 176.094 -0.344 0.000 1.018 310 V CA -0.554 61.600 62.300 -0.244 0.000 0.814 310 V CB 0.837 32.547 31.823 -0.189 0.000 1.021 310 V HN 0.871 nan 8.190 nan 0.000 0.440 311 C N 2.510 121.591 119.300 -0.365 0.000 3.028 311 C HA 0.878 5.338 4.460 -0.000 0.000 0.338 311 C C 1.198 175.920 174.990 -0.448 0.000 1.366 311 C CA -0.813 57.968 59.018 -0.395 0.000 1.610 311 C CB 1.733 29.245 27.740 -0.379 0.000 2.063 311 C HN 0.906 nan 8.230 nan 0.000 0.463 312 G N -0.337 108.255 108.800 -0.348 0.000 2.594 312 G HA2 0.425 4.385 3.960 -0.000 0.000 0.243 312 G HA3 0.425 4.385 3.960 -0.000 0.000 0.243 312 G C -0.926 173.626 174.900 -0.581 0.000 1.229 312 G CA 0.144 44.827 45.100 -0.696 0.000 0.843 312 G HN 0.531 nan 8.290 nan 0.000 0.578 313 Y N -0.618 119.290 120.300 -0.654 0.000 2.330 313 Y HA 0.097 4.647 4.550 -0.000 0.000 0.341 313 Y C 1.134 177.066 175.900 0.054 0.000 1.278 313 Y CA -0.486 57.488 58.100 -0.210 0.000 1.453 313 Y CB 0.593 38.948 38.460 -0.175 0.000 1.342 313 Y HN 0.338 nan 8.280 nan 0.000 0.590 314 D N 1.310 121.844 120.400 0.223 0.000 2.801 314 D HA 0.090 4.730 4.640 -0.000 0.000 0.232 314 D C -0.025 176.363 176.300 0.148 0.000 1.128 314 D CA 0.204 54.294 54.000 0.151 0.000 1.003 314 D CB -0.484 40.367 40.800 0.084 0.000 1.110 314 D HN 0.613 nan 8.370 nan 0.000 0.477 315 T N -2.701 111.984 114.554 0.218 0.000 2.865 315 T HA 0.635 4.985 4.350 -0.000 0.000 0.294 315 T C -2.808 171.939 174.700 0.078 0.000 1.119 315 T CA -1.945 60.239 62.100 0.139 0.000 1.007 315 T CB 1.888 70.853 68.868 0.160 0.000 1.225 315 T HN -0.246 nan 8.240 nan 0.000 0.515 316 P HA 0.333 nan 4.420 nan 0.000 0.271 316 P C -1.134 176.057 177.300 -0.180 0.000 1.244 316 P CA -0.567 62.499 63.100 -0.057 0.000 0.793 316 P CB 0.154 31.816 31.700 -0.062 0.000 0.984 317 F N 3.123 122.864 119.950 -0.349 0.000 2.413 317 F HA 0.300 4.827 4.527 -0.000 0.000 0.359 317 F C -2.028 173.600 175.800 -0.287 0.000 1.122 317 F CA -2.417 55.279 58.000 -0.507 0.000 1.160 317 F CB 0.345 39.084 39.000 -0.435 0.000 1.146 317 F HN 0.160 nan 8.300 nan 0.000 0.514 318 P HA 0.080 nan 4.420 nan 0.000 0.279 318 P C 0.049 177.474 177.300 0.208 0.000 1.252 318 P CA -0.069 63.077 63.100 0.077 0.000 0.811 318 P CB 1.289 33.116 31.700 0.212 0.000 1.035 319 H N 1.337 120.453 119.070 0.077 0.000 2.281 319 H HA -0.033 4.523 4.556 -0.000 0.000 0.310 319 H C 1.484 176.810 175.328 -0.004 0.000 1.052 319 H CA 0.832 56.918 56.048 0.065 0.000 1.331 319 H CB -0.144 29.634 29.762 0.027 0.000 1.419 319 H HN 0.142 nan 8.280 nan 0.000 0.518 320 I N 0.961 121.248 120.570 -0.472 0.000 2.361 320 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 320 I C 1.259 177.161 176.117 -0.357 0.000 1.133 320 I CA 1.078 62.011 61.300 -0.612 0.000 1.413 320 I CB -0.433 37.165 38.000 -0.670 0.000 1.073 320 I HN 0.243 nan 8.210 nan 0.000 0.424 321 F N -0.031 119.971 119.950 0.087 0.000 2.773 321 F HA 0.108 4.635 4.527 -0.000 0.000 0.304 321 F C 2.132 178.055 175.800 0.205 0.000 1.129 321 F CA 0.157 58.289 58.000 0.220 0.000 1.378 321 F CB -1.129 37.966 39.000 0.159 0.000 1.095 321 F HN 0.144 nan 8.300 nan 0.000 0.565 322 E N 1.674 121.997 120.200 0.205 0.000 2.108 322 E HA -0.243 4.107 4.350 -0.000 0.000 0.203 322 E C -0.654 176.025 176.600 0.132 0.000 1.022 322 E CA 1.913 58.405 56.400 0.153 0.000 0.823 322 E CB -0.847 28.989 29.700 0.226 0.000 0.744 322 E HN 0.201 nan 8.360 nan 0.000 0.456 323 P HA -0.124 nan 4.420 nan 0.000 0.222 323 P C 0.448 177.594 177.300 -0.257 0.000 1.147 323 P CA 1.186 64.183 63.100 -0.172 0.000 0.790 323 P CB -0.056 31.418 31.700 -0.376 0.000 0.780 324 F N -3.748 116.293 119.950 0.151 0.000 2.619 324 F HA 0.087 4.614 4.527 -0.000 0.000 0.293 324 F C 2.261 178.169 175.800 0.179 0.000 1.119 324 F CA 0.260 58.352 58.000 0.154 0.000 1.445 324 F CB -0.852 38.243 39.000 0.158 0.000 1.119 324 F HN -0.125 nan 8.300 nan 0.000 0.573 325 Y N 1.877 122.278 120.300 0.169 0.000 2.206 325 Y HA 0.083 4.633 4.550 -0.000 0.000 0.292 325 Y C 1.255 177.020 175.900 -0.226 0.000 1.123 325 Y CA 0.016 58.113 58.100 -0.006 0.000 1.142 325 Y CB -0.198 38.101 38.460 -0.269 0.000 1.006 325 Y HN -0.045 nan 8.280 nan 0.000 0.518 326 I N 1.724 122.248 120.570 -0.076 0.000 2.752 326 I HA 0.166 4.336 4.170 -0.000 0.000 0.287 326 I C -2.160 173.817 176.117 -0.233 0.000 1.188 326 I CA -1.923 59.308 61.300 -0.114 0.000 1.427 326 I CB 0.468 38.506 38.000 0.063 0.000 1.365 326 I HN 0.084 nan 8.210 nan 0.000 0.585 327 P HA 0.095 nan 4.420 nan 0.000 0.237 327 P C -0.901 176.319 177.300 -0.133 0.000 1.788 327 P CA -0.167 62.789 63.100 -0.240 0.000 1.061 327 P CB -0.575 30.964 31.700 -0.270 0.000 1.967 328 D N 1.058 121.410 120.400 -0.080 0.000 2.372 328 D HA -0.061 4.579 4.640 -0.000 0.000 0.243 328 D C 1.539 177.797 176.300 -0.069 0.000 1.297 328 D CA -0.456 53.517 54.000 -0.046 0.000 0.958 328 D CB 0.794 41.602 40.800 0.013 0.000 1.114 328 D HN 0.156 nan 8.370 nan 0.000 0.496 329 K N -0.640 119.669 120.400 -0.152 0.000 2.152 329 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 329 K C 1.900 178.343 176.600 -0.262 0.000 1.048 329 K CA 1.147 57.270 56.287 -0.274 0.000 0.933 329 K CB -0.544 31.681 32.500 -0.458 0.000 0.721 329 K HN 0.582 nan 8.250 nan 0.000 0.447 330 W N 1.824 123.134 121.300 0.017 0.000 2.388 330 W HA 0.026 4.686 4.660 -0.000 0.000 0.294 330 W C 2.262 178.829 176.519 0.079 0.000 1.212 330 W CA 0.575 57.953 57.345 0.055 0.000 1.271 330 W CB 0.102 29.573 29.460 0.019 0.000 1.126 330 W HN 0.011 nan 8.180 nan 0.000 0.535 331 K N -0.707 119.821 120.400 0.213 0.000 2.057 331 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 331 K C 1.923 178.552 176.600 0.048 0.000 1.050 331 K CA 1.494 57.844 56.287 0.105 0.000 0.935 331 K CB -0.649 31.859 32.500 0.013 0.000 0.715 331 K HN 0.141 nan 8.250 nan 0.000 0.439 332 C N 0.006 119.313 119.300 0.012 0.000 2.446 332 C HA -0.122 4.338 4.460 -0.000 0.000 0.277 332 C C 2.504 177.502 174.990 0.012 0.000 1.275 332 C CA 0.319 59.321 59.018 -0.027 0.000 1.727 332 C CB -0.737 26.966 27.740 -0.062 0.000 2.010 332 C HN 0.478 nan 8.230 nan 0.000 0.486 333 Y N 2.111 122.382 120.300 -0.049 0.000 2.145 333 Y HA -0.208 4.342 4.550 -0.000 0.000 0.286 333 Y C 2.136 178.058 175.900 0.036 0.000 1.145 333 Y CA 2.320 60.408 58.100 -0.020 0.000 1.148 333 Y CB -0.578 37.858 38.460 -0.039 0.000 0.981 333 Y HN 0.342 nan 8.280 nan 0.000 0.507 334 D N -0.175 120.278 120.400 0.088 0.000 2.117 334 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 334 D C 2.195 178.445 176.300 -0.084 0.000 0.987 334 D CA 1.528 55.529 54.000 0.001 0.000 0.829 334 D CB -0.369 40.505 40.800 0.123 0.000 0.961 334 D HN 0.448 nan 8.370 nan 0.000 0.460 335 A N -0.079 122.706 122.820 -0.059 0.000 1.930 335 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 335 A C 2.100 179.621 177.584 -0.105 0.000 1.175 335 A CA 1.218 53.212 52.037 -0.071 0.000 0.627 335 A CB -0.775 18.185 19.000 -0.067 0.000 0.815 335 A HN 0.375 nan 8.150 nan 0.000 0.443 336 L N -0.008 121.130 121.223 -0.143 0.000 2.027 336 L HA -0.093 4.247 4.340 -0.000 0.000 0.206 336 L C 2.390 179.143 176.870 -0.195 0.000 1.074 336 L CA 2.372 57.118 54.840 -0.157 0.000 0.745 336 L CB -0.757 41.207 42.059 -0.159 0.000 0.898 336 L HN 0.469 nan 8.230 nan 0.000 0.433 337 R N -0.175 120.130 120.500 -0.325 0.000 2.094 337 R HA -0.215 4.125 4.340 -0.000 0.000 0.239 337 R C 2.288 178.510 176.300 -0.130 0.000 1.137 337 R CA 2.142 58.066 56.100 -0.293 0.000 0.943 337 R CB -0.190 29.867 30.300 -0.405 0.000 0.850 337 R HN 0.410 nan 8.270 nan 0.000 0.433 338 K N 0.031 120.375 120.400 -0.093 0.000 2.097 338 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 338 K C 2.159 178.768 176.600 0.015 0.000 1.049 338 K CA 1.724 57.997 56.287 -0.023 0.000 0.933 338 K CB -0.193 32.301 32.500 -0.010 0.000 0.717 338 K HN 0.297 nan 8.250 nan 0.000 0.442 339 M N 0.836 120.421 119.600 -0.025 0.000 2.175 339 M HA -0.132 4.348 4.480 -0.000 0.000 0.264 339 M C 1.799 178.109 176.300 0.017 0.000 1.063 339 M CA 1.294 56.582 55.300 -0.020 0.000 1.119 339 M CB 0.153 32.709 32.600 -0.074 0.000 1.377 339 M HN 0.042 nan 8.290 nan 0.000 0.415 340 I N 0.946 121.508 120.570 -0.014 0.000 2.252 340 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 340 I C 1.554 177.686 176.117 0.025 0.000 1.102 340 I CA 1.315 62.613 61.300 -0.004 0.000 1.385 340 I CB -1.636 36.343 38.000 -0.035 0.000 1.064 340 I HN 0.357 nan 8.210 nan 0.000 0.414 341 N N 0.235 118.948 118.700 0.021 0.000 2.512 341 N HA -0.171 4.569 4.740 -0.000 0.000 0.183 341 N C 0.539 176.073 175.510 0.040 0.000 1.073 341 N CA 0.205 53.266 53.050 0.019 0.000 0.911 341 N CB -0.613 37.875 38.487 0.002 0.000 0.964 341 N HN 0.305 nan 8.380 nan 0.000 0.447 342 Y N 1.241 121.518 120.300 -0.038 0.000 2.745 342 Y HA 0.280 4.830 4.550 -0.000 0.000 0.335 342 Y C 0.975 176.856 175.900 -0.032 0.000 1.212 342 Y CA 0.555 58.634 58.100 -0.034 0.000 1.535 342 Y CB -0.213 38.225 38.460 -0.038 0.000 1.220 342 Y HN 0.090 nan 8.280 nan 0.000 0.531 343 G N 0.000 108.556 108.800 -0.406 0.000 5.446 343 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 343 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 343 G CA 0.000 nan 45.100 nan 0.000 0.502 343 G HN 0.000 nan 8.290 nan 0.000 0.925