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 2ewy_1_D DATA FIRST_RESID 16 DATA SEQUENCE LAMVDNLQGD SGRGYYLEML IGTPPQKLQI LVDTGSSNFA VAGTPHSYID DATA SEQUENCE TYFDTERSST YRSKGFDVTV KYTQGSWTGF VGEDLVTIPK GFNTSFLVNI DATA SEQUENCE ATIFESENFF LPGIKWNGIL GLAYATLAKP SSSLETFFDS LVTQANIPNV DATA SEQUENCE FSMQMcGAXX XXXXXXXNGG SLVLGGIEPS LYKGDIWYTP IKEEWYYQIE DATA SEQUENCE ILKLEIGGQS LNLDcREYNA DKAIVDSGTT LLRLPQKVFD AVVEAVARAS DATA SEQUENCE LIPEFSDGFW TGSQLAcWTN SETPWSYFPK ISIYLRDENS SRSFRITILP DATA SEQUENCE QLYIQPMMGA GLNYEcYRFG ISPSTNALVI GATVMEGFYV IFDRAQKRVG DATA SEQUENCE FAASPcAEIA GAAVSEISGP FSTEDVASNc VPA 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 16 L HA 0.000 nan 4.340 nan 0.000 0.249 16 L C 0.000 176.861 176.870 -0.015 0.000 1.165 16 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 16 L CB 0.000 42.071 42.059 0.020 0.000 0.961 17 A N 0.849 123.650 122.820 -0.033 0.000 3.219 17 A HA 0.651 4.971 4.320 0.000 0.000 0.314 17 A C 0.723 178.301 177.584 -0.010 0.000 1.081 17 A CA -0.278 51.749 52.037 -0.015 0.000 0.995 17 A CB 0.020 19.010 19.000 -0.018 0.000 1.067 17 A HN 0.547 nan 8.150 nan 0.000 0.533 18 M N 0.377 119.980 119.600 0.004 0.000 2.419 18 M HA 0.147 4.627 4.480 0.000 0.000 0.252 18 M C -0.138 176.184 176.300 0.036 0.000 1.143 18 M CA 0.093 55.410 55.300 0.028 0.000 0.985 18 M CB 0.445 33.076 32.600 0.053 0.000 1.489 18 M HN 0.201 nan 8.290 nan 0.000 0.484 19 V N 2.469 122.395 119.914 0.019 0.000 2.763 19 V HA -0.079 4.041 4.120 0.000 0.000 0.306 19 V C 0.604 176.704 176.094 0.010 0.000 1.059 19 V CA 0.666 62.970 62.300 0.008 0.000 1.138 19 V CB 0.287 32.105 31.823 -0.009 0.000 0.940 19 V HN 0.582 nan 8.190 nan 0.000 0.489 20 D N 2.442 122.846 120.400 0.006 0.000 3.012 20 D HA -0.178 4.462 4.640 0.000 0.000 0.222 20 D C 1.037 177.347 176.300 0.017 0.000 1.167 20 D CA 1.251 55.256 54.000 0.009 0.000 0.854 20 D CB -0.984 39.819 40.800 0.006 0.000 1.107 20 D HN 0.931 nan 8.370 nan 0.000 0.421 21 N N 0.396 119.113 118.700 0.027 0.000 2.461 21 N HA -0.052 4.688 4.740 0.000 0.000 0.188 21 N C 0.314 175.839 175.510 0.024 0.000 1.134 21 N CA 0.267 53.340 53.050 0.038 0.000 0.878 21 N CB 0.147 38.672 38.487 0.063 0.000 0.972 21 N HN 0.356 nan 8.380 nan 0.000 0.456 22 L N 0.265 121.491 121.223 0.004 0.000 2.362 22 L HA 0.438 4.778 4.340 0.000 0.000 0.271 22 L C -0.169 176.634 176.870 -0.111 0.000 1.002 22 L CA -0.724 54.096 54.840 -0.034 0.000 0.818 22 L CB 2.143 44.227 42.059 0.042 0.000 1.298 22 L HN -0.003 nan 8.230 nan 0.000 0.420 23 Q N 0.913 120.470 119.800 -0.405 0.000 2.351 23 Q HA 0.808 5.148 4.340 0.000 0.000 0.273 23 Q C -0.177 175.372 176.000 -0.751 0.000 1.077 23 Q CA -0.589 54.892 55.803 -0.538 0.000 0.843 23 Q CB 3.020 31.381 28.738 -0.628 0.000 1.367 23 Q HN 0.865 nan 8.270 nan 0.000 0.449 24 G N 1.287 109.836 108.800 -0.418 0.000 2.331 24 G HA2 0.127 4.087 3.960 0.000 0.000 0.402 24 G HA3 0.127 4.087 3.960 0.000 0.000 0.402 24 G C -2.007 172.503 174.900 -0.651 0.000 1.275 24 G CA -0.241 44.613 45.100 -0.410 0.000 1.003 24 G HN 0.784 nan 8.290 nan 0.000 0.500 25 D N -2.554 117.367 120.400 -0.799 0.000 2.692 25 D HA 0.584 5.224 4.640 0.000 0.000 0.290 25 D C 1.045 177.127 176.300 -0.365 0.000 1.281 25 D CA 0.476 54.122 54.000 -0.589 0.000 0.804 25 D CB 0.881 41.582 40.800 -0.165 0.000 1.331 25 D HN 1.040 nan 8.370 nan 0.000 0.432 26 S N -0.710 114.990 115.700 0.000 0.000 2.420 26 S HA -0.105 4.365 4.470 0.000 0.000 0.237 26 S C 1.855 176.494 174.600 0.065 0.000 1.023 26 S CA 2.338 60.615 58.200 0.128 0.000 0.991 26 S CB -1.053 62.233 63.200 0.144 0.000 0.792 26 S HN 0.617 nan 8.310 nan 0.000 0.488 27 G N 1.357 110.172 108.800 0.025 0.000 2.484 27 G HA2 -0.134 3.826 3.960 0.000 0.000 0.215 27 G HA3 -0.134 3.826 3.960 0.000 0.000 0.215 27 G C 1.445 176.374 174.900 0.048 0.000 1.219 27 G CA 0.520 45.640 45.100 0.033 0.000 0.791 27 G HN 0.528 nan 8.290 nan 0.000 0.550 28 R N 0.315 120.852 120.500 0.063 0.000 2.543 28 R HA 0.354 4.694 4.340 0.000 0.000 0.323 28 R C 0.713 177.168 176.300 0.258 0.000 1.002 28 R CA 0.502 56.699 56.100 0.162 0.000 1.106 28 R CB 0.724 31.118 30.300 0.157 0.000 1.280 28 R HN 0.576 nan 8.270 nan 0.000 0.549 29 G N 0.923 109.777 108.800 0.091 0.000 2.612 29 G HA2 -0.226 3.734 3.960 0.000 0.000 0.686 29 G HA3 -0.226 3.734 3.960 0.000 0.000 0.686 29 G C -1.439 173.438 174.900 -0.037 0.000 1.274 29 G CA -0.975 44.160 45.100 0.058 0.000 0.849 29 G HN 0.107 nan 8.290 nan 0.000 0.595 30 Y N 0.167 120.486 120.300 0.031 0.000 2.341 30 Y HA 0.665 5.215 4.550 -0.000 0.000 0.337 30 Y C 0.638 176.541 175.900 0.006 0.000 1.014 30 Y CA -0.310 57.782 58.100 -0.014 0.000 1.111 30 Y CB 1.664 40.093 38.460 -0.052 0.000 1.194 30 Y HN 0.753 nan 8.280 nan 0.000 0.462 31 Y N 1.529 121.892 120.300 0.104 0.000 2.499 31 Y HA 0.759 5.309 4.550 -0.000 0.000 0.347 31 Y C -1.635 174.315 175.900 0.083 0.000 0.987 31 Y CA -1.800 56.337 58.100 0.062 0.000 1.044 31 Y CB 1.078 39.608 38.460 0.116 0.000 1.245 31 Y HN 0.500 nan 8.280 nan 0.000 0.461 32 L N 2.793 124.128 121.223 0.187 0.000 2.322 32 L HA 0.492 4.832 4.340 0.000 0.000 0.279 32 L C -0.317 176.671 176.870 0.196 0.000 1.036 32 L CA -0.594 54.321 54.840 0.126 0.000 0.807 32 L CB 1.698 43.787 42.059 0.050 0.000 1.226 32 L HN 0.896 nan 8.230 nan 0.000 0.433 33 E N 5.687 125.992 120.200 0.175 0.000 2.146 33 E HA 0.502 4.852 4.350 0.000 0.000 0.282 33 E C -1.370 175.316 176.600 0.144 0.000 0.989 33 E CA -0.573 55.933 56.400 0.178 0.000 0.799 33 E CB 0.818 30.615 29.700 0.162 0.000 1.088 33 E HN 0.709 nan 8.360 nan 0.000 0.397 34 M N 3.110 122.796 119.600 0.143 0.000 2.572 34 M HA 0.456 4.936 4.480 0.000 0.000 0.299 34 M C -1.203 175.166 176.300 0.114 0.000 1.205 34 M CA -1.090 54.292 55.300 0.137 0.000 0.876 34 M CB 1.729 34.427 32.600 0.163 0.000 1.728 34 M HN 0.259 nan 8.290 nan 0.000 0.458 35 L N 3.180 124.453 121.223 0.085 0.000 2.295 35 L HA 0.654 4.994 4.340 0.000 0.000 0.285 35 L C -0.866 176.026 176.870 0.037 0.000 1.035 35 L CA -0.577 54.298 54.840 0.058 0.000 0.806 35 L CB 1.292 43.376 42.059 0.041 0.000 1.214 35 L HN 0.671 nan 8.230 nan 0.000 0.426 36 I N 2.124 122.706 120.570 0.020 0.000 2.509 36 I HA 0.693 4.863 4.170 0.000 0.000 0.293 36 I C 0.687 176.841 176.117 0.061 0.000 1.020 36 I CA -0.475 60.793 61.300 -0.054 0.000 1.088 36 I CB 1.863 39.651 38.000 -0.354 0.000 1.267 36 I HN 0.793 nan 8.210 nan 0.000 0.430 37 G N 4.077 112.927 108.800 0.083 0.000 2.782 37 G HA2 -0.161 3.799 3.960 0.000 0.000 0.228 37 G HA3 -0.161 3.799 3.960 0.000 0.000 0.228 37 G C -0.517 174.462 174.900 0.132 0.000 1.372 37 G CA -0.701 44.522 45.100 0.205 0.000 0.862 37 G HN 0.621 nan 8.290 nan 0.000 0.547 38 T N 3.620 118.252 114.554 0.130 0.000 2.890 38 T HA 0.648 4.998 4.350 0.000 0.000 0.295 38 T C -1.932 172.805 174.700 0.062 0.000 0.993 38 T CA -0.202 61.944 62.100 0.076 0.000 0.979 38 T CB 2.539 71.443 68.868 0.059 0.000 0.967 38 T HN 0.691 nan 8.240 nan 0.000 0.441 39 P HA 0.285 nan 4.420 nan 0.000 0.274 39 P C -2.881 174.455 177.300 0.061 0.000 1.264 39 P CA -1.447 61.677 63.100 0.040 0.000 0.795 39 P CB -0.489 31.225 31.700 0.024 0.000 1.064 40 P HA 0.268 nan 4.420 nan 0.000 0.279 40 P C -0.675 176.667 177.300 0.071 0.000 1.239 40 P CA 0.197 63.334 63.100 0.061 0.000 0.789 40 P CB 0.380 32.104 31.700 0.039 0.000 0.933 41 Q N 1.625 121.488 119.800 0.104 0.000 2.333 41 Q HA 0.285 4.625 4.340 0.000 0.000 0.268 41 Q C -0.364 175.688 176.000 0.085 0.000 1.007 41 Q CA -0.859 55.008 55.803 0.107 0.000 0.810 41 Q CB 2.212 31.081 28.738 0.217 0.000 1.264 41 Q HN 0.274 nan 8.270 nan 0.000 0.452 42 K N 4.087 124.523 120.400 0.060 0.000 2.349 42 K HA 0.315 4.635 4.320 0.000 0.000 0.288 42 K C -1.028 175.613 176.600 0.069 0.000 1.058 42 K CA 0.108 56.432 56.287 0.062 0.000 0.953 42 K CB 0.369 32.899 32.500 0.050 0.000 0.997 42 K HN 0.525 nan 8.250 nan 0.000 0.477 43 L N 3.108 124.384 121.223 0.089 0.000 2.333 43 L HA 0.361 4.701 4.340 0.000 0.000 0.263 43 L C -0.636 176.315 176.870 0.136 0.000 1.014 43 L CA -1.256 53.645 54.840 0.102 0.000 0.820 43 L CB 2.200 44.319 42.059 0.099 0.000 1.352 43 L HN 0.546 nan 8.230 nan 0.000 0.421 44 Q N 2.939 122.825 119.800 0.143 0.000 2.425 44 Q HA 0.460 4.800 4.340 0.000 0.000 0.254 44 Q C -0.816 175.329 176.000 0.243 0.000 1.032 44 Q CA -0.591 55.324 55.803 0.187 0.000 0.798 44 Q CB 2.083 30.843 28.738 0.035 0.000 1.210 44 Q HN 0.316 nan 8.270 nan 0.000 0.491 45 I N 2.935 123.652 120.570 0.244 0.000 2.365 45 I HA 0.198 4.368 4.170 0.000 0.000 0.291 45 I C 0.319 176.499 176.117 0.105 0.000 1.004 45 I CA -1.142 60.270 61.300 0.187 0.000 1.311 45 I CB 0.685 38.774 38.000 0.148 0.000 1.401 45 I HN 0.417 nan 8.210 nan 0.000 0.491 46 L N 8.047 129.202 121.223 -0.113 0.000 2.313 46 L HA 0.281 4.621 4.340 0.000 0.000 0.282 46 L C -0.190 176.535 176.870 -0.242 0.000 1.092 46 L CA 0.035 54.647 54.840 -0.380 0.000 0.831 46 L CB 0.921 42.277 42.059 -1.171 0.000 1.159 46 L HN 0.300 nan 8.230 nan 0.000 0.442 47 V N 5.339 125.164 119.914 -0.148 0.000 2.415 47 V HA 0.180 4.300 4.120 0.000 0.000 0.267 47 V C -0.261 175.742 176.094 -0.152 0.000 1.042 47 V CA -0.149 62.062 62.300 -0.148 0.000 1.000 47 V CB 0.721 32.485 31.823 -0.099 0.000 1.015 47 V HN 0.840 nan 8.190 nan 0.000 0.478 48 D N 3.271 123.575 120.400 -0.159 0.000 2.454 48 D HA 0.237 4.877 4.640 0.000 0.000 0.247 48 D C 1.081 177.336 176.300 -0.076 0.000 1.129 48 D CA -0.191 53.742 54.000 -0.111 0.000 0.877 48 D CB 1.703 42.442 40.800 -0.103 0.000 1.082 48 D HN 0.565 nan 8.370 nan 0.000 0.537 49 T N 0.014 114.529 114.554 -0.064 0.000 3.160 49 T HA 0.135 4.485 4.350 0.000 0.000 0.257 49 T C 1.498 176.287 174.700 0.149 0.000 1.147 49 T CA 0.258 62.349 62.100 -0.015 0.000 1.064 49 T CB 0.138 68.897 68.868 -0.182 0.000 0.949 49 T HN 0.309 nan 8.240 nan 0.000 0.526 50 G N 0.786 109.658 108.800 0.119 0.000 3.284 50 G HA2 0.457 4.417 3.960 0.000 0.000 0.236 50 G HA3 0.457 4.417 3.960 0.000 0.000 0.236 50 G C 0.240 175.289 174.900 0.248 0.000 1.158 50 G CA 0.109 45.326 45.100 0.195 0.000 0.774 50 G HN 0.821 nan 8.290 nan 0.000 0.545 51 S N -1.907 113.899 115.700 0.178 0.000 2.661 51 S HA 0.588 5.058 4.470 0.000 0.000 0.268 51 S C -0.421 174.253 174.600 0.123 0.000 1.162 51 S CA -0.335 57.981 58.200 0.194 0.000 0.817 51 S CB 1.488 64.921 63.200 0.389 0.000 1.141 51 S HN 0.018 nan 8.310 nan 0.000 0.477 52 S N 0.753 116.531 115.700 0.131 0.000 2.835 52 S HA 0.466 4.936 4.470 0.000 0.000 0.248 52 S C -0.863 173.849 174.600 0.185 0.000 1.070 52 S CA -0.544 57.727 58.200 0.118 0.000 1.090 52 S CB -0.643 62.602 63.200 0.074 0.000 0.978 52 S HN 0.620 nan 8.310 nan 0.000 0.510 53 N N 0.978 119.839 118.700 0.269 0.000 2.240 53 N HA 0.515 5.255 4.740 0.000 0.000 0.302 53 N C -1.601 174.145 175.510 0.394 0.000 1.106 53 N CA -0.517 52.744 53.050 0.352 0.000 0.778 53 N CB 1.530 40.296 38.487 0.465 0.000 1.431 53 N HN 0.329 nan 8.380 nan 0.000 0.479 54 F N 1.654 121.703 119.950 0.164 0.000 2.404 54 F HA 0.743 5.270 4.527 -0.000 0.000 0.354 54 F C -0.523 175.278 175.800 0.001 0.000 1.122 54 F CA -0.590 57.458 58.000 0.080 0.000 1.080 54 F CB 0.520 39.618 39.000 0.162 0.000 1.131 54 F HN 0.509 nan 8.300 nan 0.000 0.471 55 A N 5.811 128.516 122.820 -0.192 0.000 2.520 55 A HA 0.693 5.013 4.320 0.000 0.000 0.298 55 A C -1.555 175.773 177.584 -0.426 0.000 1.051 55 A CA -0.494 51.219 52.037 -0.541 0.000 0.690 55 A CB 1.613 19.938 19.000 -1.125 0.000 1.281 55 A HN 0.973 nan 8.150 nan 0.000 0.402 56 V N -1.020 118.680 119.914 -0.357 0.000 3.102 56 V HA 0.956 5.076 4.120 0.000 0.000 0.312 56 V C 0.338 176.467 176.094 0.058 0.000 1.135 56 V CA -0.542 61.704 62.300 -0.089 0.000 1.022 56 V CB 1.326 33.074 31.823 -0.125 0.000 1.056 56 V HN 2.282 nan 8.190 nan 0.000 0.436 57 A N 1.349 124.302 122.820 0.222 0.000 2.520 57 A HA 0.556 4.876 4.320 0.000 0.000 0.245 57 A C 1.236 178.944 177.584 0.207 0.000 1.072 57 A CA 0.492 52.659 52.037 0.218 0.000 0.761 57 A CB 0.037 19.100 19.000 0.104 0.000 1.004 57 A HN 2.042 nan 8.150 nan 0.000 0.499 58 G N 1.040 109.915 108.800 0.124 0.000 3.159 58 G HA2 0.404 4.364 3.960 0.000 0.000 0.232 58 G HA3 0.404 4.364 3.960 0.000 0.000 0.232 58 G C 0.508 175.301 174.900 -0.180 0.000 1.116 58 G CA 0.919 46.085 45.100 0.110 0.000 0.767 58 G HN 1.292 nan 8.290 nan 0.000 0.547 59 T N -2.916 111.411 114.554 -0.379 0.000 2.816 59 T HA 0.626 4.976 4.350 0.000 0.000 0.299 59 T C -3.466 170.837 174.700 -0.660 0.000 1.230 59 T CA -1.626 60.036 62.100 -0.730 0.000 1.007 59 T CB 2.384 71.107 68.868 -0.242 0.000 1.289 59 T HN -0.182 nan 8.240 nan 0.000 0.508 60 P HA 0.542 nan 4.420 nan 0.000 0.272 60 P C -1.087 176.190 177.300 -0.038 0.000 1.230 60 P CA 0.106 63.135 63.100 -0.119 0.000 0.788 60 P CB 0.228 31.905 31.700 -0.038 0.000 0.949 61 H N -0.920 118.044 119.070 -0.177 0.000 3.079 61 H HA 0.240 4.796 4.556 0.000 0.000 0.356 61 H C 0.946 176.117 175.328 -0.262 0.000 1.221 61 H CA -0.292 55.632 56.048 -0.206 0.000 1.185 61 H CB 0.916 30.519 29.762 -0.265 0.000 1.882 61 H HN 0.152 nan 8.280 nan 0.000 0.543 62 S N 1.705 116.806 115.700 -1.000 0.000 2.434 62 S HA -0.294 4.176 4.470 0.000 0.000 0.250 62 S C 0.745 174.797 174.600 -0.913 0.000 1.102 62 S CA 2.363 59.991 58.200 -0.954 0.000 1.104 62 S CB -0.338 62.145 63.200 -1.194 0.000 0.957 62 S HN 0.631 nan 8.310 nan 0.000 0.456 63 Y N 0.399 120.618 120.300 -0.135 0.000 2.612 63 Y HA 0.477 5.027 4.550 0.000 0.000 0.250 63 Y C 0.418 176.197 175.900 -0.201 0.000 1.175 63 Y CA -0.786 57.234 58.100 -0.134 0.000 1.205 63 Y CB 0.163 38.566 38.460 -0.095 0.000 1.201 63 Y HN 0.257 nan 8.280 nan 0.000 0.532 64 I N -2.184 118.291 120.570 -0.159 0.000 2.693 64 I HA 0.466 4.636 4.170 0.000 0.000 0.303 64 I C 0.090 176.140 176.117 -0.113 0.000 1.025 64 I CA -0.814 60.374 61.300 -0.187 0.000 1.086 64 I CB 2.204 40.012 38.000 -0.320 0.000 1.268 64 I HN -0.030 nan 8.210 nan 0.000 0.440 65 D N 2.019 122.368 120.400 -0.083 0.000 2.440 65 D HA 0.163 4.803 4.640 0.000 0.000 0.216 65 D C 0.228 176.505 176.300 -0.039 0.000 1.150 65 D CA 0.018 53.986 54.000 -0.053 0.000 0.832 65 D CB 0.715 41.484 40.800 -0.052 0.000 0.992 65 D HN 0.690 nan 8.370 nan 0.000 0.502 66 T N -0.610 113.929 114.554 -0.025 0.000 2.775 66 T HA 0.488 4.838 4.350 0.000 0.000 0.320 66 T C -2.217 172.506 174.700 0.037 0.000 1.597 66 T CA -0.730 61.335 62.100 -0.059 0.000 1.022 66 T CB 1.068 69.887 68.868 -0.081 0.000 1.485 66 T HN 0.192 nan 8.240 nan 0.000 0.494 67 Y N 0.419 120.716 120.300 -0.004 0.000 2.689 67 Y HA 0.805 5.355 4.550 0.000 0.000 0.333 67 Y C -1.828 174.127 175.900 0.092 0.000 1.208 67 Y CA -1.956 56.161 58.100 0.030 0.000 1.055 67 Y CB 0.606 39.064 38.460 -0.004 0.000 1.304 67 Y HN 0.621 nan 8.280 nan 0.000 0.455 68 F N 3.171 123.211 119.950 0.150 0.000 2.424 68 F HA 0.372 4.899 4.527 0.000 0.000 0.356 68 F C -0.191 175.686 175.800 0.129 0.000 1.110 68 F CA -0.748 57.274 58.000 0.037 0.000 1.161 68 F CB 0.606 39.607 39.000 0.001 0.000 1.115 68 F HN 0.638 nan 8.300 nan 0.000 0.507 69 D N 4.887 124.936 120.400 -0.585 0.000 2.428 69 D HA 0.071 4.711 4.640 0.000 0.000 0.221 69 D C 1.254 176.975 176.300 -0.966 0.000 1.123 69 D CA 0.115 53.823 54.000 -0.487 0.000 0.869 69 D CB 1.261 41.907 40.800 -0.258 0.000 1.032 69 D HN 0.752 nan 8.370 nan 0.000 0.506 70 T N 0.792 114.739 114.554 -1.012 0.000 2.803 70 T HA -0.184 4.166 4.350 0.000 0.000 0.269 70 T C 1.370 175.727 174.700 -0.572 0.000 1.052 70 T CA 0.915 62.392 62.100 -1.040 0.000 1.136 70 T CB -0.082 68.066 68.868 -1.201 0.000 0.864 70 T HN 0.416 nan 8.240 nan 0.000 0.467 71 E N 0.890 120.854 120.200 -0.395 0.000 2.401 71 E HA -0.038 4.312 4.350 0.000 0.000 0.199 71 E C 1.956 178.454 176.600 -0.170 0.000 1.023 71 E CA 0.457 56.721 56.400 -0.226 0.000 0.859 71 E CB -0.001 29.597 29.700 -0.171 0.000 0.780 71 E HN 0.572 nan 8.360 nan 0.000 0.523 72 R N -0.068 120.304 120.500 -0.213 0.000 2.393 72 R HA 0.125 4.465 4.340 0.000 0.000 0.244 72 R C 0.379 176.634 176.300 -0.075 0.000 0.920 72 R CA -0.042 55.980 56.100 -0.131 0.000 1.076 72 R CB 0.737 30.957 30.300 -0.134 0.000 1.119 72 R HN -0.171 nan 8.270 nan 0.000 0.524 73 S N 0.616 116.278 115.700 -0.063 0.000 2.566 73 S HA 0.103 4.573 4.470 0.000 0.000 0.324 73 S C 1.047 175.704 174.600 0.095 0.000 1.081 73 S CA -0.692 57.548 58.200 0.066 0.000 1.105 73 S CB 1.268 64.593 63.200 0.208 0.000 0.981 73 S HN 0.297 nan 8.310 nan 0.000 0.464 74 S N 2.938 118.681 115.700 0.072 0.000 2.507 74 S HA -0.088 4.382 4.470 0.000 0.000 0.235 74 S C 1.412 176.062 174.600 0.083 0.000 0.988 74 S CA 1.103 59.341 58.200 0.064 0.000 0.944 74 S CB -0.705 62.518 63.200 0.039 0.000 0.762 74 S HN 0.852 nan 8.310 nan 0.000 0.526 75 T N -2.685 111.938 114.554 0.115 0.000 3.086 75 T HA 0.237 4.587 4.350 0.000 0.000 0.250 75 T C 0.114 174.897 174.700 0.140 0.000 1.074 75 T CA -0.581 61.581 62.100 0.103 0.000 0.988 75 T CB -0.601 68.318 68.868 0.086 0.000 0.988 75 T HN 0.429 nan 8.240 nan 0.000 0.530 76 Y N 3.258 123.603 120.300 0.076 0.000 2.335 76 Y HA 0.514 5.064 4.550 -0.000 0.000 0.331 76 Y C -0.162 175.764 175.900 0.043 0.000 1.094 76 Y CA -1.109 57.046 58.100 0.091 0.000 1.253 76 Y CB 0.519 39.052 38.460 0.122 0.000 1.203 76 Y HN -0.061 nan 8.280 nan 0.000 0.508 77 R N 3.981 124.102 120.500 -0.632 0.000 2.621 77 R HA 0.285 4.625 4.340 0.000 0.000 0.292 77 R C -0.820 175.028 176.300 -0.752 0.000 0.969 77 R CA -0.968 54.863 56.100 -0.447 0.000 0.887 77 R CB 1.681 31.843 30.300 -0.231 0.000 1.180 77 R HN 0.692 nan 8.270 nan 0.000 0.450 78 S N 0.959 116.433 115.700 -0.377 0.000 2.545 78 S HA 0.167 4.637 4.470 0.000 0.000 0.275 78 S C 0.777 175.271 174.600 -0.177 0.000 1.299 78 S CA -0.347 57.718 58.200 -0.226 0.000 1.048 78 S CB 0.705 63.908 63.200 0.005 0.000 0.938 78 S HN 0.549 nan 8.310 nan 0.000 0.496 79 K N 2.765 123.040 120.400 -0.208 0.000 2.426 79 K HA 0.214 4.534 4.320 0.000 0.000 0.193 79 K C 1.311 177.823 176.600 -0.146 0.000 1.028 79 K CA 0.642 56.802 56.287 -0.213 0.000 1.047 79 K CB -0.067 32.216 32.500 -0.362 0.000 0.821 79 K HN 1.000 nan 8.250 nan 0.000 0.513 80 G N 0.819 109.564 108.800 -0.091 0.000 2.175 80 G HA2 -0.254 3.706 3.960 0.000 0.000 0.244 80 G HA3 -0.254 3.706 3.960 0.000 0.000 0.244 80 G C -0.068 174.955 174.900 0.204 0.000 0.982 80 G CA 0.437 45.581 45.100 0.073 0.000 0.641 80 G HN 0.323 nan 8.290 nan 0.000 0.527 81 F N -0.709 119.332 119.950 0.153 0.000 2.662 81 F HA 0.834 5.361 4.527 0.000 0.000 0.312 81 F C -0.806 175.110 175.800 0.194 0.000 1.113 81 F CA -2.048 56.042 58.000 0.150 0.000 0.951 81 F CB 0.686 39.748 39.000 0.102 0.000 1.344 81 F HN -0.103 nan 8.300 nan 0.000 0.462 82 D N 0.787 121.445 120.400 0.430 0.000 2.332 82 D HA 0.625 5.265 4.640 0.000 0.000 0.252 82 D C -1.064 175.456 176.300 0.366 0.000 1.050 82 D CA -0.330 53.858 54.000 0.312 0.000 0.970 82 D CB 2.342 43.276 40.800 0.223 0.000 1.141 82 D HN 0.589 nan 8.370 nan 0.000 0.485 83 V N -0.220 119.852 119.914 0.262 0.000 2.971 83 V HA 0.637 4.757 4.120 0.000 0.000 0.309 83 V C -1.276 174.832 176.094 0.024 0.000 1.130 83 V CA -0.322 62.094 62.300 0.193 0.000 0.964 83 V CB 2.401 34.400 31.823 0.293 0.000 1.029 83 V HN 0.589 nan 8.190 nan 0.000 0.427 84 T N 4.357 118.813 114.554 -0.163 0.000 2.928 84 T HA 0.688 5.038 4.350 0.000 0.000 0.296 84 T C -1.603 172.716 174.700 -0.635 0.000 1.000 84 T CA -0.292 61.557 62.100 -0.419 0.000 0.989 84 T CB 1.240 69.936 68.868 -0.287 0.000 1.005 84 T HN 0.622 nan 8.240 nan 0.000 0.442 85 V N 5.760 124.965 119.914 -1.181 0.000 2.555 85 V HA 0.608 4.728 4.120 0.000 0.000 0.302 85 V C -0.087 175.374 176.094 -1.056 0.000 1.038 85 V CA -0.854 60.765 62.300 -1.135 0.000 0.887 85 V CB 1.890 32.843 31.823 -1.450 0.000 0.991 85 V HN 0.819 nan 8.190 nan 0.000 0.434 86 K N 4.163 124.134 120.400 -0.716 0.000 2.394 86 K HA 0.509 4.829 4.320 0.000 0.000 0.260 86 K C -1.309 175.052 176.600 -0.400 0.000 0.967 86 K CA -0.475 55.520 56.287 -0.487 0.000 0.855 86 K CB 1.013 33.358 32.500 -0.258 0.000 1.101 86 K HN 0.559 nan 8.250 nan 0.000 0.433 87 Y N 0.920 121.175 120.300 -0.075 0.000 2.378 87 Y HA 0.085 4.635 4.550 -0.000 0.000 0.351 87 Y C 2.176 178.075 175.900 -0.001 0.000 1.351 87 Y CA -0.345 57.754 58.100 -0.001 0.000 1.616 87 Y CB 0.220 38.721 38.460 0.069 0.000 1.622 87 Y HN 0.583 nan 8.280 nan 0.000 0.568 88 T N -0.152 114.519 114.554 0.196 0.000 2.699 88 T HA -0.186 4.164 4.350 0.000 0.000 0.268 88 T C 0.067 174.815 174.700 0.081 0.000 1.036 88 T CA 1.604 63.755 62.100 0.084 0.000 1.147 88 T CB -0.248 68.646 68.868 0.044 0.000 0.862 88 T HN 0.401 nan 8.240 nan 0.000 0.446 89 Q N -0.907 118.967 119.800 0.123 0.000 2.296 89 Q HA 0.497 4.837 4.340 0.000 0.000 0.254 89 Q C -0.555 175.546 176.000 0.167 0.000 0.936 89 Q CA -0.401 55.466 55.803 0.106 0.000 0.834 89 Q CB 2.352 31.130 28.738 0.065 0.000 1.340 89 Q HN 0.481 nan 8.270 nan 0.000 0.428 90 G N 1.295 110.199 108.800 0.173 0.000 2.515 90 G HA2 0.193 4.153 3.960 0.000 0.000 0.686 90 G HA3 0.193 4.153 3.960 0.000 0.000 0.686 90 G C -0.958 174.088 174.900 0.243 0.000 1.274 90 G CA -0.340 44.910 45.100 0.249 0.000 0.874 90 G HN 1.044 nan 8.290 nan 0.000 0.631 91 S N -0.405 115.398 115.700 0.173 0.000 2.595 91 S HA 0.869 5.339 4.470 0.000 0.000 0.270 91 S C -0.928 173.561 174.600 -0.185 0.000 1.145 91 S CA -0.028 58.091 58.200 -0.135 0.000 0.825 91 S CB 1.642 64.716 63.200 -0.210 0.000 1.107 91 S HN 2.426 nan 8.310 nan 0.000 0.461 92 W N -0.330 120.771 121.300 -0.331 0.000 3.042 92 W HA 0.747 5.407 4.660 0.000 0.000 0.342 92 W C -1.895 174.381 176.519 -0.405 0.000 1.240 92 W CA -1.024 56.063 57.345 -0.430 0.000 1.166 92 W CB 0.910 29.962 29.460 -0.679 0.000 1.469 92 W HN 0.742 nan 8.180 nan 0.000 0.579 93 T N 1.177 115.695 114.554 -0.060 0.000 2.921 93 T HA 0.696 5.046 4.350 0.000 0.000 0.297 93 T C -0.274 174.101 174.700 -0.542 0.000 1.013 93 T CA -0.397 61.520 62.100 -0.303 0.000 0.990 93 T CB 1.975 70.489 68.868 -0.589 0.000 1.023 93 T HN 0.895 nan 8.240 nan 0.000 0.447 94 G N 1.049 109.766 108.800 -0.138 0.000 2.682 94 G HA2 0.674 4.634 3.960 0.000 0.000 0.290 94 G HA3 0.674 4.634 3.960 0.000 0.000 0.290 94 G C -1.673 173.328 174.900 0.168 0.000 1.425 94 G CA -0.857 44.222 45.100 -0.035 0.000 0.807 94 G HN 0.515 nan 8.290 nan 0.000 0.482 95 F N 0.161 120.348 119.950 0.396 0.000 2.396 95 F HA 0.490 5.017 4.527 0.000 0.000 0.343 95 F C 0.760 176.640 175.800 0.133 0.000 1.104 95 F CA -0.666 57.478 58.000 0.241 0.000 1.161 95 F CB 1.688 40.795 39.000 0.179 0.000 1.146 95 F HN 0.077 nan 8.300 nan 0.000 0.522 96 V N 2.654 122.645 119.914 0.128 0.000 2.498 96 V HA 0.773 4.893 4.120 0.000 0.000 0.279 96 V C 0.464 176.506 176.094 -0.087 0.000 1.048 96 V CA -0.087 62.177 62.300 -0.060 0.000 0.967 96 V CB 0.809 32.366 31.823 -0.442 0.000 0.988 96 V HN 0.992 nan 8.190 nan 0.000 0.473 97 G N 3.957 112.763 108.800 0.011 0.000 2.749 97 G HA2 0.692 4.652 3.960 0.000 0.000 0.300 97 G HA3 0.692 4.652 3.960 0.000 0.000 0.300 97 G C -1.493 173.339 174.900 -0.113 0.000 1.352 97 G CA -0.545 44.475 45.100 -0.133 0.000 0.789 97 G HN 0.541 nan 8.290 nan 0.000 0.509 98 E N -0.516 119.513 120.200 -0.284 0.000 2.336 98 E HA 0.608 4.958 4.350 0.000 0.000 0.267 98 E C -1.653 174.912 176.600 -0.058 0.000 0.906 98 E CA -0.732 55.604 56.400 -0.107 0.000 0.781 98 E CB 2.983 32.618 29.700 -0.108 0.000 1.261 98 E HN 0.367 nan 8.360 nan 0.000 0.436 99 D N 0.528 120.963 120.400 0.058 0.000 2.798 99 D HA 0.207 4.847 4.640 0.000 0.000 0.265 99 D C -1.439 174.907 176.300 0.078 0.000 1.223 99 D CA -0.507 53.559 54.000 0.109 0.000 0.743 99 D CB 1.264 42.209 40.800 0.241 0.000 1.276 99 D HN 0.283 nan 8.370 nan 0.000 0.421 100 L N 0.991 122.246 121.223 0.053 0.000 2.371 100 L HA 0.557 4.897 4.340 0.000 0.000 0.272 100 L C 0.035 176.883 176.870 -0.037 0.000 1.124 100 L CA -0.572 54.262 54.840 -0.011 0.000 0.816 100 L CB 1.269 43.312 42.059 -0.026 0.000 1.129 100 L HN 0.096 nan 8.230 nan 0.000 0.448 101 V N 1.453 121.276 119.914 -0.152 0.000 2.823 101 V HA 0.552 4.672 4.120 0.000 0.000 0.312 101 V C -0.258 175.554 176.094 -0.470 0.000 1.072 101 V CA -0.497 61.714 62.300 -0.149 0.000 0.937 101 V CB 2.355 34.235 31.823 0.095 0.000 1.013 101 V HN 0.772 nan 8.190 nan 0.000 0.430 102 T N 4.462 118.872 114.554 -0.239 0.000 2.928 102 T HA 0.571 4.921 4.350 0.000 0.000 0.296 102 T C -0.521 174.171 174.700 -0.012 0.000 1.000 102 T CA -0.165 61.795 62.100 -0.233 0.000 0.989 102 T CB 1.064 69.864 68.868 -0.113 0.000 1.005 102 T HN 0.420 nan 8.240 nan 0.000 0.442 103 I N 5.731 126.366 120.570 0.109 0.000 2.310 103 I HA 0.217 4.387 4.170 0.000 0.000 0.287 103 I C -1.593 174.655 176.117 0.219 0.000 1.073 103 I CA -2.429 59.016 61.300 0.242 0.000 1.216 103 I CB 1.499 39.755 38.000 0.428 0.000 1.415 103 I HN 0.377 nan 8.210 nan 0.000 0.480 104 P HA -0.235 nan 4.420 nan 0.000 0.214 104 P C -0.208 177.158 177.300 0.109 0.000 1.099 104 P CA 1.668 64.832 63.100 0.106 0.000 0.976 104 P CB 0.077 31.832 31.700 0.091 0.000 0.774 105 K N -0.004 120.461 120.400 0.109 0.000 2.262 105 K HA 0.429 4.749 4.320 0.000 0.000 0.288 105 K C 0.866 177.520 176.600 0.091 0.000 1.090 105 K CA 0.378 56.714 56.287 0.080 0.000 0.918 105 K CB 0.097 32.638 32.500 0.067 0.000 1.139 105 K HN 0.329 nan 8.250 nan 0.000 0.462 106 G N 3.071 111.886 108.800 0.025 0.000 3.145 106 G HA2 -0.148 3.812 3.960 0.000 0.000 0.195 106 G HA3 -0.148 3.812 3.960 0.000 0.000 0.195 106 G C -0.991 173.706 174.900 -0.339 0.000 2.278 106 G CA -0.764 44.240 45.100 -0.161 0.000 1.441 106 G HN 0.370 nan 8.290 nan 0.000 0.452 107 F N 2.013 122.051 119.950 0.148 0.000 2.460 107 F HA 0.613 5.140 4.527 -0.000 0.000 0.341 107 F C 0.239 176.104 175.800 0.108 0.000 1.130 107 F CA -1.064 57.039 58.000 0.173 0.000 0.962 107 F CB 1.926 41.134 39.000 0.347 0.000 1.171 107 F HN 0.080 nan 8.300 nan 0.000 0.436 108 N N 0.314 119.139 118.700 0.208 0.000 2.251 108 N HA 0.104 4.844 4.740 0.000 0.000 0.217 108 N C -0.476 175.077 175.510 0.073 0.000 1.124 108 N CA 0.041 53.157 53.050 0.110 0.000 0.843 108 N CB 0.615 39.144 38.487 0.069 0.000 1.024 108 N HN 0.394 nan 8.380 nan 0.000 0.501 109 T N 0.723 115.344 114.554 0.112 0.000 3.053 109 T HA 0.195 4.545 4.350 0.000 0.000 0.363 109 T C -0.043 174.634 174.700 -0.039 0.000 1.239 109 T CA -0.758 61.381 62.100 0.064 0.000 1.071 109 T CB 0.285 69.228 68.868 0.125 0.000 1.089 109 T HN 0.230 nan 8.240 nan 0.000 0.527 110 S N 3.172 118.752 115.700 -0.200 0.000 2.571 110 S HA 0.239 4.709 4.470 0.000 0.000 0.298 110 S C -0.138 174.235 174.600 -0.379 0.000 1.280 110 S CA -0.231 57.691 58.200 -0.464 0.000 1.052 110 S CB -0.400 62.648 63.200 -0.254 0.000 0.799 110 S HN 0.527 nan 8.310 nan 0.000 0.501 111 F N -0.331 119.574 119.950 -0.076 0.000 2.603 111 F HA 0.706 5.233 4.527 0.000 0.000 0.317 111 F C -0.744 174.980 175.800 -0.125 0.000 1.066 111 F CA -1.984 55.941 58.000 -0.125 0.000 0.941 111 F CB 0.680 39.549 39.000 -0.219 0.000 1.291 111 F HN 0.477 nan 8.300 nan 0.000 0.472 112 L N 3.643 124.930 121.223 0.108 0.000 2.313 112 L HA 0.694 5.034 4.340 0.000 0.000 0.282 112 L C -0.376 176.507 176.870 0.022 0.000 1.092 112 L CA -0.352 54.515 54.840 0.045 0.000 0.831 112 L CB 0.733 42.803 42.059 0.018 0.000 1.159 112 L HN 0.705 nan 8.230 nan 0.000 0.442 113 V N 2.312 122.255 119.914 0.049 0.000 3.040 113 V HA 0.668 4.788 4.120 0.000 0.000 0.312 113 V C -0.190 175.991 176.094 0.145 0.000 1.115 113 V CA -1.136 61.193 62.300 0.048 0.000 0.998 113 V CB 1.888 33.718 31.823 0.012 0.000 1.042 113 V HN 0.702 nan 8.190 nan 0.000 0.433 114 N N 1.744 120.543 118.700 0.165 0.000 2.444 114 N HA 0.584 5.324 4.740 0.000 0.000 0.255 114 N C -0.737 174.941 175.510 0.279 0.000 1.255 114 N CA 0.038 53.193 53.050 0.174 0.000 0.933 114 N CB 1.776 40.366 38.487 0.171 0.000 1.143 114 N HN 0.969 nan 8.380 nan 0.000 0.453 115 I N -0.215 120.465 120.570 0.184 0.000 2.685 115 I HA 0.359 4.529 4.170 0.000 0.000 0.289 115 I C -1.361 174.798 176.117 0.070 0.000 1.292 115 I CA -0.637 60.718 61.300 0.093 0.000 1.050 115 I CB 1.460 39.461 38.000 0.002 0.000 1.301 115 I HN 0.500 nan 8.210 nan 0.000 0.425 116 A N 4.655 127.458 122.820 -0.028 0.000 2.274 116 A HA 0.714 5.034 4.320 0.000 0.000 0.309 116 A C -0.348 177.172 177.584 -0.108 0.000 1.226 116 A CA -0.275 51.750 52.037 -0.020 0.000 0.853 116 A CB 0.589 19.533 19.000 -0.094 0.000 1.146 116 A HN 0.638 nan 8.150 nan 0.000 0.518 117 T N 4.042 118.655 114.554 0.099 0.000 2.801 117 T HA 0.368 4.718 4.350 0.000 0.000 0.306 117 T C 0.151 174.942 174.700 0.152 0.000 1.020 117 T CA 0.015 62.213 62.100 0.165 0.000 0.948 117 T CB -0.050 69.023 68.868 0.341 0.000 0.962 117 T HN 0.475 nan 8.240 nan 0.000 0.465 118 I N 4.798 125.339 120.570 -0.048 0.000 2.581 118 I HA 0.059 4.229 4.170 0.000 0.000 0.285 118 I C 0.872 177.026 176.117 0.062 0.000 1.129 118 I CA 0.099 61.340 61.300 -0.099 0.000 1.397 118 I CB 0.125 38.023 38.000 -0.171 0.000 1.399 118 I HN 0.725 nan 8.210 nan 0.000 0.537 119 F N 3.665 123.626 119.950 0.018 0.000 2.682 119 F HA 0.477 5.004 4.527 0.000 0.000 0.308 119 F C 0.368 176.183 175.800 0.024 0.000 1.093 119 F CA -0.316 57.702 58.000 0.030 0.000 1.244 119 F CB 0.299 39.322 39.000 0.038 0.000 1.052 119 F HN 0.342 nan 8.300 nan 0.000 0.573 120 E N 1.671 121.672 120.200 -0.331 0.000 2.397 120 E HA 0.372 4.722 4.350 0.000 0.000 0.293 120 E C -1.708 174.815 176.600 -0.128 0.000 0.930 120 E CA -0.096 56.198 56.400 -0.177 0.000 0.793 120 E CB 2.084 31.632 29.700 -0.253 0.000 1.259 120 E HN 0.271 nan 8.360 nan 0.000 0.406 121 S N 2.953 118.649 115.700 -0.007 0.000 2.618 121 S HA 0.791 5.261 4.470 0.000 0.000 0.277 121 S C -0.894 173.764 174.600 0.098 0.000 1.138 121 S CA -0.829 57.388 58.200 0.029 0.000 0.844 121 S CB 2.495 65.714 63.200 0.032 0.000 1.127 121 S HN 0.367 nan 8.310 nan 0.000 0.474 122 E N 0.647 120.923 120.200 0.127 0.000 2.287 122 E HA 0.476 4.826 4.350 0.000 0.000 0.274 122 E C -0.890 175.826 176.600 0.192 0.000 0.896 122 E CA -0.235 56.255 56.400 0.151 0.000 0.788 122 E CB 0.845 30.598 29.700 0.089 0.000 1.244 122 E HN 0.666 nan 8.360 nan 0.000 0.408 123 N N 2.780 121.609 118.700 0.216 0.000 2.708 123 N HA -0.261 4.479 4.740 0.000 0.000 0.249 123 N C -0.119 175.527 175.510 0.226 0.000 1.097 123 N CA 0.858 54.025 53.050 0.196 0.000 0.710 123 N CB -0.842 37.729 38.487 0.141 0.000 1.032 123 N HN 0.453 nan 8.380 nan 0.000 0.551 124 F N -0.067 119.919 119.950 0.061 0.000 2.390 124 F HA 0.302 4.829 4.527 -0.000 0.000 0.281 124 F C 0.550 176.303 175.800 -0.079 0.000 1.016 124 F CA 0.366 58.337 58.000 -0.048 0.000 1.286 124 F CB 0.088 38.960 39.000 -0.214 0.000 1.134 124 F HN -0.056 nan 8.300 nan 0.000 0.597 125 F N 2.850 122.893 119.950 0.155 0.000 2.424 125 F HA 0.392 4.919 4.527 0.000 0.000 0.356 125 F C -0.120 175.685 175.800 0.008 0.000 1.110 125 F CA -0.494 57.472 58.000 -0.057 0.000 1.161 125 F CB 0.440 39.518 39.000 0.130 0.000 1.115 125 F HN -0.217 nan 8.300 nan 0.000 0.507 126 L N 4.411 125.571 121.223 -0.105 0.000 2.376 126 L HA 0.548 4.888 4.340 0.000 0.000 0.267 126 L C -2.341 174.066 176.870 -0.772 0.000 1.035 126 L CA -2.429 52.207 54.840 -0.340 0.000 0.800 126 L CB 1.044 42.969 42.059 -0.222 0.000 1.290 126 L HN 0.293 nan 8.230 nan 0.000 0.462 127 P HA 0.130 nan 4.420 nan 0.000 0.271 127 P C 0.489 177.556 177.300 -0.390 0.000 1.216 127 P CA 0.501 63.003 63.100 -0.997 0.000 0.771 127 P CB 0.821 32.124 31.700 -0.662 0.000 0.864 128 G N 2.485 111.160 108.800 -0.209 0.000 2.179 128 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 128 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 128 G C 0.293 175.090 174.900 -0.171 0.000 0.977 128 G CA 0.239 45.258 45.100 -0.135 0.000 0.641 128 G HN 0.656 nan 8.290 nan 0.000 0.533 129 I N -2.216 118.176 120.570 -0.298 0.000 2.779 129 I HA 0.553 4.723 4.170 0.000 0.000 0.285 129 I C 1.088 176.937 176.117 -0.447 0.000 1.134 129 I CA -0.258 60.758 61.300 -0.474 0.000 1.398 129 I CB 0.669 37.994 38.000 -1.124 0.000 1.404 129 I HN -0.072 nan 8.210 nan 0.000 0.587 130 K N 4.136 124.276 120.400 -0.433 0.000 2.358 130 K HA 0.180 4.500 4.320 0.000 0.000 0.200 130 K C -0.276 176.006 176.600 -0.529 0.000 1.030 130 K CA -0.133 55.907 56.287 -0.413 0.000 1.097 130 K CB 0.256 32.569 32.500 -0.311 0.000 0.862 130 K HN 0.697 nan 8.250 nan 0.000 0.534 131 W N 1.252 122.282 121.300 -0.450 0.000 2.390 131 W HA 0.302 4.962 4.660 -0.000 0.000 0.362 131 W C -0.168 176.328 176.519 -0.039 0.000 1.206 131 W CA -0.674 56.488 57.345 -0.305 0.000 1.355 131 W CB -0.088 29.256 29.460 -0.194 0.000 1.278 131 W HN -0.043 nan 8.180 nan 0.000 0.653 132 N N -0.479 118.490 118.700 0.449 0.000 2.286 132 N HA 0.397 5.137 4.740 0.000 0.000 0.245 132 N C -0.469 175.401 175.510 0.600 0.000 1.363 132 N CA -0.281 53.028 53.050 0.432 0.000 0.822 132 N CB 0.860 39.417 38.487 0.118 0.000 1.345 132 N HN 0.747 nan 8.380 nan 0.000 0.494 133 G N -0.171 109.009 108.800 0.634 0.000 2.646 133 G HA2 0.598 4.558 3.960 0.000 0.000 0.291 133 G HA3 0.598 4.558 3.960 0.000 0.000 0.291 133 G C -2.049 173.001 174.900 0.249 0.000 1.445 133 G CA -0.802 44.521 45.100 0.372 0.000 0.814 133 G HN 0.204 nan 8.290 nan 0.000 0.495 134 I N 0.417 121.090 120.570 0.170 0.000 2.545 134 I HA 0.687 4.857 4.170 0.000 0.000 0.292 134 I C -1.496 174.713 176.117 0.152 0.000 1.040 134 I CA -1.318 60.020 61.300 0.063 0.000 1.068 134 I CB 2.004 40.085 38.000 0.134 0.000 1.251 134 I HN 0.469 nan 8.210 nan 0.000 0.424 135 L N 8.090 129.317 121.223 0.006 0.000 2.295 135 L HA 0.661 5.001 4.340 0.000 0.000 0.281 135 L C -0.078 176.726 176.870 -0.110 0.000 1.018 135 L CA -0.032 54.743 54.840 -0.108 0.000 0.841 135 L CB 0.968 42.785 42.059 -0.403 0.000 1.218 135 L HN 0.625 nan 8.230 nan 0.000 0.424 136 G N 5.514 114.321 108.800 0.012 0.000 2.349 136 G HA2 0.403 4.363 3.960 0.000 0.000 0.281 136 G HA3 0.403 4.363 3.960 0.000 0.000 0.281 136 G C 0.270 175.128 174.900 -0.070 0.000 1.182 136 G CA -0.463 44.652 45.100 0.025 0.000 0.899 136 G HN 0.727 nan 8.290 nan 0.000 0.455 137 L N 2.152 123.287 121.223 -0.148 0.000 2.818 137 L HA 0.283 4.623 4.340 0.000 0.000 0.243 137 L C 1.613 178.433 176.870 -0.085 0.000 1.185 137 L CA -0.305 54.370 54.840 -0.276 0.000 0.988 137 L CB -0.131 41.514 42.059 -0.689 0.000 1.292 137 L HN 0.595 nan 8.230 nan 0.000 0.519 138 A N -0.773 122.010 122.820 -0.062 0.000 2.336 138 A HA 0.424 4.744 4.320 0.000 0.000 0.278 138 A C -0.537 176.871 177.584 -0.292 0.000 1.371 138 A CA -0.126 51.774 52.037 -0.229 0.000 0.842 138 A CB 0.061 18.987 19.000 -0.123 0.000 1.363 138 A HN 0.130 nan 8.150 nan 0.000 0.517 139 Y N -1.631 118.593 120.300 -0.126 0.000 2.298 139 Y HA 0.379 4.929 4.550 0.000 0.000 0.329 139 Y C 1.707 177.609 175.900 0.004 0.000 1.293 139 Y CA 0.356 58.438 58.100 -0.030 0.000 1.388 139 Y CB 0.893 39.330 38.460 -0.037 0.000 1.309 139 Y HN 0.671 nan 8.280 nan 0.000 0.544 140 A N 0.571 123.528 122.820 0.228 0.000 1.908 140 A HA -0.216 4.104 4.320 0.000 0.000 0.218 140 A C 2.097 179.741 177.584 0.100 0.000 1.181 140 A CA 2.387 54.507 52.037 0.137 0.000 0.627 140 A CB -1.465 17.609 19.000 0.123 0.000 0.818 140 A HN 0.938 nan 8.150 nan 0.000 0.445 141 T N 0.550 115.166 114.554 0.103 0.000 2.685 141 T HA -0.217 4.133 4.350 0.000 0.000 0.268 141 T C 1.683 176.408 174.700 0.041 0.000 1.034 141 T CA 1.669 63.805 62.100 0.060 0.000 1.149 141 T CB -0.489 68.412 68.868 0.057 0.000 0.860 141 T HN 0.368 nan 8.240 nan 0.000 0.449 142 L N 0.594 121.832 121.223 0.025 0.000 2.376 142 L HA 0.165 4.505 4.340 0.000 0.000 0.219 142 L C 1.571 178.434 176.870 -0.013 0.000 1.133 142 L CA -0.349 54.461 54.840 -0.049 0.000 0.816 142 L CB -0.607 41.357 42.059 -0.159 0.000 0.933 142 L HN 0.230 nan 8.230 nan 0.000 0.449 143 A N 0.346 123.186 122.820 0.033 0.000 2.511 143 A HA 0.247 4.567 4.320 0.000 0.000 0.242 143 A C -0.002 177.603 177.584 0.035 0.000 1.069 143 A CA 0.148 52.219 52.037 0.058 0.000 0.763 143 A CB 0.224 19.279 19.000 0.092 0.000 1.001 143 A HN 0.028 nan 8.150 nan 0.000 0.498 144 K N 2.434 122.855 120.400 0.036 0.000 2.203 144 K HA 0.490 4.810 4.320 0.000 0.000 0.251 144 K C -1.837 174.816 176.600 0.090 0.000 0.944 144 K CA -2.218 54.074 56.287 0.008 0.000 0.829 144 K CB 1.689 34.139 32.500 -0.084 0.000 1.125 144 K HN 0.358 nan 8.250 nan 0.000 0.430 145 P HA -0.100 nan 4.420 nan 0.000 0.220 145 P C -0.529 176.761 177.300 -0.018 0.000 1.148 145 P CA 0.774 63.875 63.100 0.000 0.000 0.803 145 P CB 0.422 32.090 31.700 -0.054 0.000 0.782 146 S N -2.263 113.444 115.700 0.011 0.000 2.611 146 S HA 0.247 4.717 4.470 0.000 0.000 0.268 146 S C 0.636 175.255 174.600 0.032 0.000 1.156 146 S CA -0.032 58.171 58.200 0.004 0.000 0.817 146 S CB 0.670 63.857 63.200 -0.021 0.000 1.122 146 S HN 0.025 nan 8.310 nan 0.000 0.466 147 S N 0.265 115.980 115.700 0.025 0.000 2.571 147 S HA -0.072 4.398 4.470 0.000 0.000 0.245 147 S C 1.321 175.949 174.600 0.046 0.000 0.976 147 S CA 1.019 59.243 58.200 0.040 0.000 0.954 147 S CB -1.102 62.115 63.200 0.028 0.000 0.756 147 S HN 1.389 nan 8.310 nan 0.000 0.535 148 S N -0.122 115.605 115.700 0.044 0.000 2.540 148 S HA 0.308 4.778 4.470 0.000 0.000 0.218 148 S C 0.308 174.958 174.600 0.082 0.000 0.977 148 S CA -0.558 57.673 58.200 0.050 0.000 0.918 148 S CB -0.348 62.871 63.200 0.031 0.000 0.806 148 S HN 0.434 nan 8.310 nan 0.000 0.496 149 L N 3.445 124.733 121.223 0.108 0.000 2.389 149 L HA 0.395 4.735 4.340 0.000 0.000 0.265 149 L C 0.218 177.165 176.870 0.127 0.000 1.167 149 L CA -0.227 54.703 54.840 0.150 0.000 1.045 149 L CB -0.210 41.972 42.059 0.204 0.000 1.351 149 L HN 0.251 nan 8.230 nan 0.000 0.419 150 E N 2.145 122.404 120.200 0.097 0.000 3.056 150 E HA -0.125 4.225 4.350 0.000 0.000 0.264 150 E C -0.255 176.400 176.600 0.092 0.000 0.899 150 E CA 0.388 56.833 56.400 0.075 0.000 0.966 150 E CB 0.456 30.178 29.700 0.037 0.000 0.913 150 E HN 0.577 nan 8.360 nan 0.000 0.522 151 T N 4.518 119.129 114.554 0.094 0.000 2.937 151 T HA -0.080 4.271 4.350 0.000 0.000 0.316 151 T C 0.893 175.657 174.700 0.106 0.000 1.079 151 T CA -0.110 62.064 62.100 0.124 0.000 1.131 151 T CB 0.235 69.178 68.868 0.126 0.000 1.000 151 T HN 0.471 nan 8.240 nan 0.000 0.549 152 F N 2.685 122.628 119.950 -0.013 0.000 2.043 152 F HA -0.183 4.344 4.527 0.000 0.000 0.297 152 F C 1.891 177.608 175.800 -0.138 0.000 1.121 152 F CA 1.678 59.609 58.000 -0.115 0.000 1.199 152 F CB -0.375 38.464 39.000 -0.269 0.000 0.968 152 F HN 0.667 nan 8.300 nan 0.000 0.478 153 F N 1.627 121.594 119.950 0.028 0.000 2.091 153 F HA -0.260 4.267 4.527 0.000 0.000 0.299 153 F C 2.405 178.096 175.800 -0.183 0.000 1.103 153 F CA 2.181 60.106 58.000 -0.125 0.000 1.228 153 F CB -0.956 37.957 39.000 -0.145 0.000 0.984 153 F HN 0.038 nan 8.300 nan 0.000 0.477 154 D N -0.440 119.917 120.400 -0.072 0.000 2.149 154 D HA -0.183 4.457 4.640 0.000 0.000 0.194 154 D C 2.439 178.575 176.300 -0.273 0.000 1.001 154 D CA 1.749 55.664 54.000 -0.141 0.000 0.849 154 D CB -0.336 40.452 40.800 -0.019 0.000 0.939 154 D HN 0.287 nan 8.370 nan 0.000 0.449 155 S N 0.503 116.018 115.700 -0.309 0.000 2.338 155 S HA -0.131 4.339 4.470 0.000 0.000 0.218 155 S C 1.913 176.177 174.600 -0.561 0.000 1.032 155 S CA 0.325 58.305 58.200 -0.367 0.000 0.999 155 S CB -0.411 62.565 63.200 -0.373 0.000 0.905 155 S HN 0.155 nan 8.310 nan 0.000 0.439 156 L N 2.244 122.958 121.223 -0.849 0.000 2.051 156 L HA -0.132 4.208 4.340 0.000 0.000 0.214 156 L C 2.210 178.594 176.870 -0.811 0.000 1.076 156 L CA 1.631 55.794 54.840 -1.129 0.000 0.758 156 L CB -0.893 40.461 42.059 -1.175 0.000 0.890 156 L HN 0.141 nan 8.230 nan 0.000 0.433 157 V N -0.826 118.622 119.914 -0.777 0.000 2.233 157 V HA -0.352 3.768 4.120 0.000 0.000 0.247 157 V C 2.473 178.368 176.094 -0.333 0.000 1.050 157 V CA 2.386 64.348 62.300 -0.562 0.000 1.010 157 V CB -0.967 30.535 31.823 -0.534 0.000 0.637 157 V HN 0.580 nan 8.190 nan 0.000 0.444 158 T N -0.602 113.780 114.554 -0.287 0.000 2.652 158 T HA -0.278 4.072 4.350 0.000 0.000 0.267 158 T C 1.920 176.525 174.700 -0.159 0.000 1.039 158 T CA 1.919 63.912 62.100 -0.179 0.000 1.153 158 T CB -0.295 68.487 68.868 -0.144 0.000 0.863 158 T HN 0.541 nan 8.240 nan 0.000 0.428 159 Q N 0.424 120.100 119.800 -0.206 0.000 2.119 159 Q HA 0.108 4.448 4.340 0.000 0.000 0.201 159 Q C 2.425 178.365 176.000 -0.099 0.000 0.972 159 Q CA 1.238 56.961 55.803 -0.134 0.000 0.847 159 Q CB -0.157 28.511 28.738 -0.118 0.000 0.903 159 Q HN 0.518 nan 8.270 nan 0.000 0.433 160 A N 0.808 123.513 122.820 -0.192 0.000 2.218 160 A HA -0.008 4.312 4.320 0.000 0.000 0.209 160 A C 0.499 178.078 177.584 -0.009 0.000 1.168 160 A CA 0.232 52.238 52.037 -0.051 0.000 0.804 160 A CB -0.215 18.729 19.000 -0.093 0.000 0.834 160 A HN 0.498 nan 8.150 nan 0.000 0.482 161 N N -0.480 118.180 118.700 -0.066 0.000 2.705 161 N HA -0.166 4.574 4.740 0.000 0.000 0.255 161 N C -0.114 175.392 175.510 -0.007 0.000 1.008 161 N CA 1.083 54.110 53.050 -0.038 0.000 0.742 161 N CB -1.551 36.930 38.487 -0.010 0.000 0.906 161 N HN 0.768 nan 8.380 nan 0.000 0.541 162 I N -3.420 117.136 120.570 -0.022 0.000 2.982 162 I HA 0.800 4.970 4.170 0.000 0.000 0.312 162 I C -1.993 174.136 176.117 0.020 0.000 1.041 162 I CA -2.544 58.777 61.300 0.035 0.000 1.053 162 I CB 1.375 39.442 38.000 0.112 0.000 1.248 162 I HN -0.164 nan 8.210 nan 0.000 0.471 163 P HA 0.103 nan 4.420 nan 0.000 0.271 163 P C -0.819 176.566 177.300 0.141 0.000 1.216 163 P CA -0.073 63.081 63.100 0.089 0.000 0.776 163 P CB 0.279 32.041 31.700 0.103 0.000 0.881 164 N N 2.571 121.357 118.700 0.144 0.000 3.193 164 N HA 0.149 4.889 4.740 0.000 0.000 0.312 164 N C -1.168 174.578 175.510 0.392 0.000 1.261 164 N CA 0.253 53.459 53.050 0.259 0.000 1.208 164 N CB -0.642 37.962 38.487 0.194 0.000 1.471 164 N HN 0.027 nan 8.380 nan 0.000 0.548 165 V N 1.788 121.989 119.914 0.478 0.000 3.147 165 V HA 0.659 4.779 4.120 0.000 0.000 0.306 165 V C -1.016 175.344 176.094 0.444 0.000 1.209 165 V CA -0.970 61.529 62.300 0.333 0.000 1.023 165 V CB 1.772 33.694 31.823 0.165 0.000 1.059 165 V HN 0.270 nan 8.190 nan 0.000 0.435 166 F N 0.424 120.390 119.950 0.027 0.000 2.672 166 F HA 0.847 5.374 4.527 0.000 0.000 0.311 166 F C -0.660 175.129 175.800 -0.018 0.000 1.113 166 F CA -0.579 57.400 58.000 -0.034 0.000 0.996 166 F CB 1.343 40.159 39.000 -0.307 0.000 1.286 166 F HN 0.504 nan 8.300 nan 0.000 0.441 167 S N 4.306 120.056 115.700 0.083 0.000 2.599 167 S HA 0.851 5.321 4.470 0.000 0.000 0.294 167 S C -1.120 173.571 174.600 0.151 0.000 1.094 167 S CA -0.821 57.325 58.200 -0.090 0.000 0.931 167 S CB 2.298 65.284 63.200 -0.357 0.000 1.093 167 S HN 1.108 nan 8.310 nan 0.000 0.488 168 M N 1.681 121.352 119.600 0.119 0.000 2.501 168 M HA 0.466 4.946 4.480 0.000 0.000 0.293 168 M C -1.972 174.468 176.300 0.234 0.000 1.192 168 M CA -0.282 55.135 55.300 0.195 0.000 0.886 168 M CB 2.302 35.000 32.600 0.163 0.000 1.710 168 M HN 0.958 nan 8.290 nan 0.000 0.457 169 Q N 4.871 124.757 119.800 0.144 0.000 2.269 169 Q HA 0.495 4.835 4.340 0.000 0.000 0.263 169 Q C -2.045 173.883 176.000 -0.120 0.000 0.983 169 Q CA -0.437 55.407 55.803 0.069 0.000 0.777 169 Q CB 1.963 30.703 28.738 0.003 0.000 1.273 169 Q HN 0.808 nan 8.270 nan 0.000 0.440 170 M N 2.567 122.035 119.600 -0.221 0.000 2.300 170 M HA 0.511 4.991 4.480 0.000 0.000 0.348 170 M C -0.939 175.281 176.300 -0.134 0.000 1.151 170 M CA -0.676 54.340 55.300 -0.473 0.000 1.046 170 M CB 1.471 33.542 32.600 -0.880 0.000 1.647 170 M HN 0.566 nan 8.290 nan 0.000 0.451 171 c N 2.180 120.800 118.600 0.035 0.000 2.369 171 c HA 0.979 5.549 4.570 0.000 0.000 0.322 171 c C 0.335 174.538 174.090 0.189 0.000 1.258 171 c CA -0.787 55.594 56.329 0.087 0.000 1.487 171 c CB 0.793 43.332 42.510 0.049 0.000 2.165 171 c HN 1.058 nan 8.230 nan 0.000 0.483 172 G N 1.546 110.427 108.800 0.135 0.000 2.433 172 G HA2 0.790 4.750 3.960 0.000 0.000 0.306 172 G HA3 0.790 4.750 3.960 0.000 0.000 0.306 172 G C -1.236 173.718 174.900 0.090 0.000 1.627 172 G CA 0.427 45.606 45.100 0.131 0.000 0.893 172 G HN 1.486 nan 8.290 nan 0.000 0.648 184 G N -0.936 107.904 108.800 0.066 0.000 3.054 184 G HA2 0.778 4.738 3.960 0.000 0.000 0.201 184 G HA3 0.778 4.738 3.960 0.000 0.000 0.201 184 G C -0.102 174.924 174.900 0.209 0.000 1.694 184 G CA 0.353 45.530 45.100 0.130 0.000 0.742 184 G HN 0.798 nan 8.290 nan 0.000 0.790 185 G N -1.431 107.439 108.800 0.118 0.000 2.561 185 G HA2 0.523 4.483 3.960 0.000 0.000 0.310 185 G HA3 0.523 4.483 3.960 0.000 0.000 0.310 185 G C -1.698 173.208 174.900 0.010 0.000 1.292 185 G CA 0.299 45.414 45.100 0.026 0.000 0.811 185 G HN 1.104 nan 8.290 nan 0.000 0.482 186 S N -0.634 115.064 115.700 -0.003 0.000 2.575 186 S HA 0.540 5.010 4.470 0.000 0.000 0.278 186 S C -1.386 173.259 174.600 0.075 0.000 1.139 186 S CA -0.447 57.774 58.200 0.034 0.000 0.954 186 S CB 1.828 65.042 63.200 0.024 0.000 1.054 186 S HN 0.996 nan 8.310 nan 0.000 0.483 187 L N 3.892 125.168 121.223 0.088 0.000 2.335 187 L HA 0.524 4.864 4.340 0.000 0.000 0.268 187 L C -1.119 175.850 176.870 0.166 0.000 1.037 187 L CA -0.463 54.447 54.840 0.116 0.000 0.895 187 L CB 0.596 42.692 42.059 0.061 0.000 1.266 187 L HN 0.517 nan 8.230 nan 0.000 0.439 188 V N 6.311 126.350 119.914 0.209 0.000 2.370 188 V HA 0.169 4.289 4.120 0.000 0.000 0.257 188 V C 0.469 176.733 176.094 0.283 0.000 1.064 188 V CA -0.199 62.233 62.300 0.219 0.000 0.975 188 V CB 0.401 32.360 31.823 0.227 0.000 1.067 188 V HN 0.515 nan 8.190 nan 0.000 0.485 189 L N 5.222 126.648 121.223 0.338 0.000 2.295 189 L HA 0.598 4.938 4.340 0.000 0.000 0.288 189 L C 1.210 178.389 176.870 0.515 0.000 1.079 189 L CA 0.317 55.448 54.840 0.485 0.000 0.830 189 L CB 0.547 42.965 42.059 0.599 0.000 1.200 189 L HN 0.886 nan 8.230 nan 0.000 0.438 190 G N 1.992 111.095 108.800 0.504 0.000 2.138 190 G HA2 0.031 3.991 3.960 0.000 0.000 0.193 190 G HA3 0.031 3.991 3.960 0.000 0.000 0.193 190 G C 0.138 175.184 174.900 0.242 0.000 0.998 190 G CA -0.307 45.023 45.100 0.383 0.000 0.668 190 G HN 1.149 nan 8.290 nan 0.000 0.516 191 G N -1.193 107.736 108.800 0.215 0.000 2.341 191 G HA2 0.577 4.537 3.960 0.000 0.000 0.299 191 G HA3 0.577 4.537 3.960 0.000 0.000 0.299 191 G C -1.571 173.404 174.900 0.126 0.000 1.274 191 G CA -0.358 44.829 45.100 0.144 0.000 0.853 191 G HN 0.814 nan 8.290 nan 0.000 0.493 192 I N 0.563 121.209 120.570 0.125 0.000 2.418 192 I HA 0.376 4.546 4.170 0.000 0.000 0.287 192 I C -0.773 175.498 176.117 0.256 0.000 1.008 192 I CA -0.722 60.678 61.300 0.168 0.000 1.104 192 I CB 2.125 40.183 38.000 0.097 0.000 1.264 192 I HN 0.446 nan 8.210 nan 0.000 0.438 193 E N 9.865 130.276 120.200 0.352 0.000 2.001 193 E HA 0.260 4.610 4.350 0.000 0.000 0.279 193 E C -1.826 174.934 176.600 0.267 0.000 1.045 193 E CA -2.561 53.976 56.400 0.227 0.000 0.833 193 E CB 0.894 30.671 29.700 0.127 0.000 1.077 193 E HN 0.255 nan 8.360 nan 0.000 0.397 194 P HA -0.192 nan 4.420 nan 0.000 0.221 194 P C 0.818 178.026 177.300 -0.154 0.000 1.145 194 P CA 1.029 64.180 63.100 0.084 0.000 0.795 194 P CB 0.244 31.953 31.700 0.016 0.000 0.775 195 S N -1.021 114.632 115.700 -0.079 0.000 2.561 195 S HA 0.030 4.500 4.470 0.000 0.000 0.225 195 S C 1.738 176.250 174.600 -0.148 0.000 0.977 195 S CA 0.135 58.262 58.200 -0.121 0.000 0.926 195 S CB -1.181 61.973 63.200 -0.076 0.000 0.769 195 S HN 0.123 nan 8.310 nan 0.000 0.533 196 L N 0.544 121.667 121.223 -0.166 0.000 2.592 196 L HA 0.347 4.687 4.340 0.000 0.000 0.227 196 L C 0.001 176.750 176.870 -0.201 0.000 1.127 196 L CA -0.295 54.367 54.840 -0.297 0.000 0.884 196 L CB -0.182 41.469 42.059 -0.680 0.000 1.065 196 L HN 0.612 nan 8.230 nan 0.000 0.457 197 Y N -2.415 117.765 120.300 -0.201 0.000 2.519 197 Y HA 0.620 5.170 4.550 0.000 0.000 0.336 197 Y C -1.029 174.857 175.900 -0.024 0.000 1.089 197 Y CA -1.768 56.288 58.100 -0.074 0.000 1.025 197 Y CB 0.891 39.400 38.460 0.081 0.000 1.318 197 Y HN -0.239 nan 8.280 nan 0.000 0.452 198 K N 2.368 122.750 120.400 -0.029 0.000 2.208 198 K HA 0.773 5.093 4.320 0.000 0.000 0.247 198 K C 0.015 176.655 176.600 0.067 0.000 0.953 198 K CA -0.100 56.131 56.287 -0.094 0.000 0.837 198 K CB 1.752 34.215 32.500 -0.063 0.000 1.131 198 K HN 1.384 nan 8.250 nan 0.000 0.431 199 G N 1.817 110.638 108.800 0.034 0.000 2.685 199 G HA2 -0.176 3.784 3.960 0.000 0.000 0.387 199 G HA3 -0.176 3.784 3.960 0.000 0.000 0.387 199 G C -1.199 173.792 174.900 0.152 0.000 1.324 199 G CA -0.812 44.347 45.100 0.099 0.000 0.878 199 G HN 0.611 nan 8.290 nan 0.000 0.527 200 D N -0.242 120.213 120.400 0.092 0.000 2.329 200 D HA 0.495 5.135 4.640 0.000 0.000 0.246 200 D C 0.501 176.751 176.300 -0.083 0.000 1.111 200 D CA 0.341 54.312 54.000 -0.048 0.000 0.941 200 D CB 1.736 42.378 40.800 -0.264 0.000 1.169 200 D HN 0.742 nan 8.370 nan 0.000 0.441 201 I N 0.283 120.681 120.570 -0.286 0.000 2.382 201 I HA 0.324 4.494 4.170 0.000 0.000 0.286 201 I C -1.327 174.387 176.117 -0.672 0.000 1.002 201 I CA -0.775 60.269 61.300 -0.426 0.000 1.135 201 I CB 0.690 38.337 38.000 -0.589 0.000 1.288 201 I HN 0.203 nan 8.210 nan 0.000 0.448 202 W N 6.042 126.966 121.300 -0.627 0.000 2.376 202 W HA 0.483 5.143 4.660 0.000 0.000 0.322 202 W C -0.900 175.132 176.519 -0.812 0.000 1.160 202 W CA -0.016 56.827 57.345 -0.837 0.000 1.218 202 W CB 0.692 29.177 29.460 -1.625 0.000 1.205 202 W HN 0.359 nan 8.180 nan 0.000 0.559 203 Y N 0.895 121.125 120.300 -0.116 0.000 2.468 203 Y HA 0.536 5.086 4.550 0.000 0.000 0.342 203 Y C 0.390 176.485 175.900 0.324 0.000 1.021 203 Y CA -0.923 57.217 58.100 0.066 0.000 1.079 203 Y CB 2.406 40.865 38.460 -0.001 0.000 1.226 203 Y HN 0.205 nan 8.280 nan 0.000 0.460 204 T N 5.019 119.890 114.554 0.528 0.000 2.876 204 T HA 0.449 4.799 4.350 0.000 0.000 0.289 204 T C -2.981 171.891 174.700 0.288 0.000 1.014 204 T CA -2.522 59.839 62.100 0.434 0.000 0.986 204 T CB 1.279 70.382 68.868 0.392 0.000 1.021 204 T HN 0.314 nan 8.240 nan 0.000 0.458 205 P HA 0.270 nan 4.420 nan 0.000 0.271 205 P C -0.481 176.923 177.300 0.173 0.000 1.216 205 P CA -0.269 62.928 63.100 0.161 0.000 0.776 205 P CB 0.642 32.415 31.700 0.123 0.000 0.881 206 I N 3.923 124.600 120.570 0.178 0.000 2.337 206 I HA 0.066 4.236 4.170 0.000 0.000 0.291 206 I C 1.770 177.982 176.117 0.158 0.000 1.046 206 I CA -0.432 61.002 61.300 0.222 0.000 1.324 206 I CB 0.605 38.780 38.000 0.292 0.000 1.409 206 I HN 0.262 nan 8.210 nan 0.000 0.494 207 K N 3.844 124.344 120.400 0.167 0.000 1.984 207 K HA -0.037 4.283 4.320 0.000 0.000 0.209 207 K C 0.491 177.123 176.600 0.054 0.000 1.046 207 K CA 1.458 57.812 56.287 0.111 0.000 0.934 207 K CB 0.013 32.591 32.500 0.131 0.000 0.717 207 K HN 0.481 nan 8.250 nan 0.000 0.438 208 E N 0.658 120.918 120.200 0.100 0.000 2.234 208 E HA 0.132 4.482 4.350 0.000 0.000 0.266 208 E C -1.480 175.109 176.600 -0.019 0.000 0.877 208 E CA -0.139 56.196 56.400 -0.109 0.000 0.758 208 E CB 1.436 30.892 29.700 -0.406 0.000 1.170 208 E HN -0.009 nan 8.360 nan 0.000 0.415 209 E N 5.151 125.181 120.200 -0.284 0.000 1.932 209 E HA 0.134 4.484 4.350 0.000 0.000 0.259 209 E C -0.390 176.014 176.600 -0.326 0.000 1.099 209 E CA -0.135 55.879 56.400 -0.642 0.000 0.970 209 E CB 0.251 29.286 29.700 -1.108 0.000 1.143 209 E HN 0.576 nan 8.360 nan 0.000 0.441 210 W N 1.312 122.525 121.300 -0.145 0.000 4.757 210 W HA 0.190 4.850 4.660 -0.000 0.000 0.172 210 W C -0.259 176.219 176.519 -0.069 0.000 3.206 210 W CA -0.249 57.038 57.345 -0.097 0.000 1.735 210 W CB -0.510 28.820 29.460 -0.216 0.000 1.720 210 W HN 0.021 nan 8.180 nan 0.000 0.705 211 Y N 0.504 120.746 120.300 -0.098 0.000 2.408 211 Y HA 0.409 4.959 4.550 0.000 0.000 0.324 211 Y C -0.267 175.640 175.900 0.012 0.000 1.302 211 Y CA -1.022 56.938 58.100 -0.234 0.000 1.384 211 Y CB 0.159 38.315 38.460 -0.507 0.000 1.367 211 Y HN -0.177 nan 8.280 nan 0.000 0.525 212 Y N 1.254 121.798 120.300 0.406 0.000 2.636 212 Y HA 0.138 4.688 4.550 -0.000 0.000 0.341 212 Y C 0.323 176.422 175.900 0.332 0.000 1.169 212 Y CA -0.302 58.049 58.100 0.418 0.000 1.498 212 Y CB -0.015 38.687 38.460 0.404 0.000 1.362 212 Y HN 0.384 nan 8.280 nan 0.000 0.494 213 Q N 5.039 125.116 119.800 0.463 0.000 2.256 213 Q HA 0.603 4.943 4.340 0.000 0.000 0.254 213 Q C -0.735 175.446 176.000 0.303 0.000 0.916 213 Q CA -0.611 55.418 55.803 0.378 0.000 0.932 213 Q CB 0.862 29.914 28.738 0.523 0.000 1.207 213 Q HN 0.773 nan 8.270 nan 0.000 0.426 214 I N -0.194 120.513 120.570 0.228 0.000 3.145 214 I HA 0.571 4.741 4.170 0.000 0.000 0.313 214 I C -1.173 175.016 176.117 0.121 0.000 1.122 214 I CA -1.296 60.110 61.300 0.177 0.000 0.987 214 I CB 2.256 40.362 38.000 0.176 0.000 1.236 214 I HN 0.718 nan 8.210 nan 0.000 0.453 215 E N 3.774 124.024 120.200 0.083 0.000 2.156 215 E HA 0.578 4.928 4.350 0.000 0.000 0.279 215 E C -1.284 175.316 176.600 0.000 0.000 0.965 215 E CA -0.714 55.720 56.400 0.056 0.000 0.789 215 E CB 1.952 31.686 29.700 0.057 0.000 1.098 215 E HN 0.590 nan 8.360 nan 0.000 0.397 216 I N 4.720 125.294 120.570 0.006 0.000 2.440 216 I HA 0.085 4.255 4.170 0.000 0.000 0.294 216 I C 0.854 176.970 176.117 -0.001 0.000 0.995 216 I CA -0.534 60.732 61.300 -0.056 0.000 1.306 216 I CB 1.040 38.995 38.000 -0.075 0.000 1.407 216 I HN 0.715 nan 8.210 nan 0.000 0.501 217 L N 4.338 125.525 121.223 -0.060 0.000 2.379 217 L HA 0.255 4.595 4.340 0.000 0.000 0.190 217 L C 0.727 177.596 176.870 -0.002 0.000 1.111 217 L CA 0.433 55.267 54.840 -0.010 0.000 0.820 217 L CB -0.123 41.898 42.059 -0.064 0.000 1.046 217 L HN 0.516 nan 8.230 nan 0.000 0.485 218 K N 0.099 120.410 120.400 -0.149 0.000 2.346 218 K HA 0.634 4.954 4.320 0.000 0.000 0.238 218 K C -1.566 174.817 176.600 -0.361 0.000 1.039 218 K CA -0.778 55.377 56.287 -0.220 0.000 0.861 218 K CB 2.738 35.004 32.500 -0.390 0.000 1.278 218 K HN -0.187 nan 8.250 nan 0.000 0.460 219 L N 1.611 122.612 121.223 -0.371 0.000 2.518 219 L HA 0.275 4.615 4.340 0.000 0.000 0.262 219 L C -1.187 175.599 176.870 -0.141 0.000 0.982 219 L CA -0.003 54.628 54.840 -0.348 0.000 0.873 219 L CB 1.567 43.273 42.059 -0.590 0.000 1.198 219 L HN 0.563 nan 8.230 nan 0.000 0.427 220 E N 3.949 124.113 120.200 -0.061 0.000 2.283 220 E HA 0.620 4.970 4.350 0.000 0.000 0.271 220 E C -0.953 175.615 176.600 -0.053 0.000 1.031 220 E CA -0.453 55.929 56.400 -0.030 0.000 0.868 220 E CB 1.687 31.412 29.700 0.042 0.000 1.094 220 E HN 0.442 nan 8.360 nan 0.000 0.401 221 I N 1.939 122.488 120.570 -0.035 0.000 2.531 221 I HA 0.246 4.416 4.170 0.000 0.000 0.283 221 I C 0.366 176.483 176.117 -0.000 0.000 1.083 221 I CA -0.424 60.861 61.300 -0.025 0.000 1.071 221 I CB 1.776 39.753 38.000 -0.038 0.000 1.210 221 I HN 0.842 nan 8.210 nan 0.000 0.450 222 G N 4.043 112.855 108.800 0.020 0.000 2.221 222 G HA2 -0.150 3.810 3.960 0.000 0.000 0.265 222 G HA3 -0.150 3.810 3.960 0.000 0.000 0.265 222 G C 1.020 175.925 174.900 0.009 0.000 1.041 222 G CA 0.552 45.667 45.100 0.026 0.000 0.807 222 G HN 1.520 nan 8.290 nan 0.000 0.502 223 G N -1.619 107.182 108.800 0.002 0.000 2.234 223 G HA2 -0.194 3.766 3.960 0.000 0.000 0.260 223 G HA3 -0.194 3.766 3.960 0.000 0.000 0.260 223 G C 0.438 175.331 174.900 -0.010 0.000 0.987 223 G CA 1.284 46.383 45.100 -0.001 0.000 0.625 223 G HN 1.728 nan 8.290 nan 0.000 0.532 224 Q N 1.910 121.702 119.800 -0.013 0.000 2.314 224 Q HA 0.600 4.940 4.340 0.000 0.000 0.257 224 Q C 0.772 176.755 176.000 -0.028 0.000 0.975 224 Q CA 0.348 56.139 55.803 -0.021 0.000 0.933 224 Q CB 0.815 29.543 28.738 -0.018 0.000 1.195 224 Q HN 0.766 nan 8.270 nan 0.000 0.426 225 S N 3.392 119.068 115.700 -0.041 0.000 2.593 225 S HA 0.167 4.637 4.470 0.000 0.000 0.269 225 S C 0.954 175.543 174.600 -0.018 0.000 1.334 225 S CA -0.586 57.586 58.200 -0.048 0.000 1.015 225 S CB 0.560 63.709 63.200 -0.086 0.000 0.912 225 S HN 0.781 nan 8.310 nan 0.000 0.541 226 L N 0.641 121.874 121.223 0.016 0.000 2.313 226 L HA 0.052 4.392 4.340 0.000 0.000 0.214 226 L C 0.173 177.068 176.870 0.041 0.000 1.119 226 L CA 0.172 55.042 54.840 0.049 0.000 0.809 226 L CB -0.905 41.234 42.059 0.133 0.000 0.933 226 L HN 0.745 nan 8.230 nan 0.000 0.449 227 N N 1.511 120.232 118.700 0.036 0.000 2.608 227 N HA -0.160 4.580 4.740 0.000 0.000 0.273 227 N C -0.975 174.525 175.510 -0.016 0.000 1.133 227 N CA 0.823 53.874 53.050 0.001 0.000 0.726 227 N CB -1.139 37.338 38.487 -0.018 0.000 0.890 227 N HN 0.248 nan 8.380 nan 0.000 0.548 228 L N 0.052 121.253 121.223 -0.037 0.000 2.434 228 L HA 0.318 4.658 4.340 0.000 0.000 0.260 228 L C 0.260 176.993 176.870 -0.228 0.000 0.983 228 L CA -1.035 53.714 54.840 -0.152 0.000 0.820 228 L CB 1.972 43.882 42.059 -0.248 0.000 1.361 228 L HN 0.036 nan 8.230 nan 0.000 0.410 229 D N 0.958 121.233 120.400 -0.209 0.000 2.479 229 D HA -0.055 4.585 4.640 0.000 0.000 0.257 229 D C 1.341 177.463 176.300 -0.296 0.000 1.230 229 D CA 0.001 53.891 54.000 -0.184 0.000 0.912 229 D CB 0.860 41.577 40.800 -0.138 0.000 1.130 229 D HN 0.669 nan 8.370 nan 0.000 0.515 230 c N 4.297 122.783 118.600 -0.191 0.000 2.397 230 c HA -0.140 4.430 4.570 0.000 0.000 0.286 230 c C 2.154 176.169 174.090 -0.125 0.000 1.308 230 c CA 0.311 56.565 56.329 -0.125 0.000 1.805 230 c CB -0.876 41.666 42.510 0.054 0.000 1.952 230 c HN 0.677 nan 8.230 nan 0.000 0.518 231 R N 0.731 121.157 120.500 -0.124 0.000 2.189 231 R HA -0.053 4.287 4.340 0.000 0.000 0.223 231 R C 2.309 178.543 176.300 -0.109 0.000 1.092 231 R CA 1.255 57.311 56.100 -0.072 0.000 0.989 231 R CB -0.262 30.006 30.300 -0.054 0.000 0.876 231 R HN 0.660 nan 8.270 nan 0.000 0.457 232 E N 0.397 120.447 120.200 -0.251 0.000 2.070 232 E HA -0.218 4.132 4.350 0.000 0.000 0.197 232 E C 1.865 178.370 176.600 -0.159 0.000 1.004 232 E CA 1.577 57.818 56.400 -0.265 0.000 0.805 232 E CB -0.340 29.090 29.700 -0.450 0.000 0.744 232 E HN 0.548 nan 8.360 nan 0.000 0.451 233 Y N 0.535 120.829 120.300 -0.009 0.000 2.421 233 Y HA -0.023 4.527 4.550 0.000 0.000 0.292 233 Y C 1.773 177.672 175.900 -0.002 0.000 1.136 233 Y CA 0.382 58.476 58.100 -0.011 0.000 1.255 233 Y CB 0.023 38.468 38.460 -0.025 0.000 0.991 233 Y HN -0.008 nan 8.280 nan 0.000 0.552 234 N N 0.290 119.068 118.700 0.130 0.000 2.273 234 N HA 0.262 5.002 4.740 0.000 0.000 0.231 234 N C -0.481 175.074 175.510 0.075 0.000 1.134 234 N CA 0.121 53.232 53.050 0.101 0.000 0.856 234 N CB 0.684 39.228 38.487 0.095 0.000 1.068 234 N HN 0.063 nan 8.380 nan 0.000 0.510 235 A N 1.228 124.079 122.820 0.052 0.000 2.273 235 A HA 0.312 4.632 4.320 0.000 0.000 0.315 235 A C 0.257 177.866 177.584 0.042 0.000 1.256 235 A CA -0.638 51.425 52.037 0.043 0.000 0.851 235 A CB 0.534 19.543 19.000 0.015 0.000 1.172 235 A HN 0.103 nan 8.150 nan 0.000 0.508 236 D N 1.800 122.233 120.400 0.054 0.000 2.363 236 D HA 0.131 4.771 4.640 0.000 0.000 0.214 236 D C 0.120 176.504 176.300 0.140 0.000 1.093 236 D CA 0.170 54.225 54.000 0.092 0.000 0.837 236 D CB -0.055 40.809 40.800 0.106 0.000 0.948 236 D HN 0.635 nan 8.370 nan 0.000 0.507 237 K N -1.466 118.993 120.400 0.099 0.000 2.622 237 K HA 0.660 4.980 4.320 0.000 0.000 0.273 237 K C -2.018 174.609 176.600 0.045 0.000 0.957 237 K CA -1.063 55.294 56.287 0.117 0.000 0.861 237 K CB 1.199 33.765 32.500 0.110 0.000 1.405 237 K HN -0.091 nan 8.250 nan 0.000 0.406 238 A N 3.709 126.573 122.820 0.073 0.000 2.340 238 A HA 0.665 4.985 4.320 0.000 0.000 0.297 238 A C -0.386 177.236 177.584 0.063 0.000 1.195 238 A CA -0.891 51.174 52.037 0.046 0.000 0.769 238 A CB 0.176 19.213 19.000 0.063 0.000 1.163 238 A HN 0.758 nan 8.150 nan 0.000 0.472 239 I N -0.158 120.419 120.570 0.011 0.000 2.693 239 I HA 0.800 4.970 4.170 0.000 0.000 0.303 239 I C -0.834 175.350 176.117 0.112 0.000 1.025 239 I CA -1.247 60.094 61.300 0.068 0.000 1.086 239 I CB 2.119 40.081 38.000 -0.063 0.000 1.268 239 I HN 0.151 nan 8.210 nan 0.000 0.440 240 V N 3.077 123.124 119.914 0.222 0.000 2.406 240 V HA 0.302 4.422 4.120 0.000 0.000 0.272 240 V C -0.718 175.529 176.094 0.255 0.000 1.043 240 V CA 0.230 62.663 62.300 0.222 0.000 0.915 240 V CB 0.817 32.769 31.823 0.215 0.000 0.988 240 V HN 0.820 nan 8.190 nan 0.000 0.466 241 D N 3.032 123.529 120.400 0.162 0.000 2.330 241 D HA 0.185 4.825 4.640 0.000 0.000 0.249 241 D C 1.106 177.456 176.300 0.083 0.000 1.306 241 D CA 0.094 54.170 54.000 0.126 0.000 0.956 241 D CB 1.593 42.429 40.800 0.061 0.000 1.261 241 D HN 0.433 nan 8.370 nan 0.000 0.544 242 S N 1.463 117.210 115.700 0.078 0.000 2.419 242 S HA -0.087 4.383 4.470 0.000 0.000 0.235 242 S C 1.944 176.556 174.600 0.020 0.000 1.019 242 S CA 0.989 59.217 58.200 0.046 0.000 0.982 242 S CB -0.294 62.911 63.200 0.007 0.000 0.789 242 S HN 0.432 nan 8.310 nan 0.000 0.490 243 G N 0.266 109.061 108.800 -0.008 0.000 2.848 243 G HA2 0.243 4.203 3.960 0.000 0.000 0.208 243 G HA3 0.243 4.203 3.960 0.000 0.000 0.208 243 G C 0.123 174.994 174.900 -0.048 0.000 1.152 243 G CA 0.305 45.368 45.100 -0.061 0.000 0.789 243 G HN 0.501 nan 8.290 nan 0.000 0.531 244 T N -0.051 114.500 114.554 -0.005 0.000 2.815 244 T HA 0.335 4.685 4.350 0.000 0.000 0.289 244 T C 1.292 176.006 174.700 0.023 0.000 1.000 244 T CA -0.376 61.723 62.100 -0.003 0.000 0.958 244 T CB 1.792 70.655 68.868 -0.009 0.000 0.944 244 T HN -0.041 nan 8.240 nan 0.000 0.442 245 T N 3.688 118.257 114.554 0.025 0.000 2.635 245 T HA -0.001 4.349 4.350 0.000 0.000 0.267 245 T C 0.937 175.663 174.700 0.044 0.000 1.040 245 T CA 1.367 63.496 62.100 0.048 0.000 1.156 245 T CB -0.181 68.712 68.868 0.041 0.000 0.863 245 T HN 0.354 nan 8.240 nan 0.000 0.430 246 L N 0.387 121.621 121.223 0.017 0.000 2.416 246 L HA 0.540 4.880 4.340 0.000 0.000 0.263 246 L C -0.326 176.539 176.870 -0.009 0.000 1.065 246 L CA -1.209 53.630 54.840 -0.000 0.000 0.798 246 L CB 0.596 42.641 42.059 -0.022 0.000 1.267 246 L HN 0.103 nan 8.230 nan 0.000 0.467 247 L N 1.835 123.039 121.223 -0.030 0.000 2.268 247 L HA 0.338 4.678 4.340 0.000 0.000 0.289 247 L C -0.336 176.514 176.870 -0.033 0.000 1.064 247 L CA 0.096 54.918 54.840 -0.030 0.000 0.824 247 L CB 0.034 42.061 42.059 -0.053 0.000 1.202 247 L HN 0.392 nan 8.230 nan 0.000 0.433 248 R N 6.142 126.625 120.500 -0.028 0.000 2.265 248 R HA 0.662 5.002 4.340 0.000 0.000 0.319 248 R C -1.153 175.143 176.300 -0.006 0.000 1.006 248 R CA -0.598 55.480 56.100 -0.036 0.000 0.880 248 R CB 1.076 31.341 30.300 -0.058 0.000 1.077 248 R HN 0.624 nan 8.270 nan 0.000 0.454 249 L N 4.252 125.494 121.223 0.032 0.000 2.365 249 L HA 0.520 4.860 4.340 0.000 0.000 0.273 249 L C -2.209 174.704 176.870 0.071 0.000 1.000 249 L CA -2.796 52.093 54.840 0.082 0.000 0.819 249 L CB 2.151 44.311 42.059 0.168 0.000 1.284 249 L HN 0.352 nan 8.230 nan 0.000 0.418 250 P HA -0.036 nan 4.420 nan 0.000 0.265 250 P C 0.116 177.469 177.300 0.088 0.000 1.193 250 P CA 0.019 63.147 63.100 0.047 0.000 0.765 250 P CB 1.240 32.966 31.700 0.043 0.000 0.823 251 Q N 4.625 124.462 119.800 0.062 0.000 2.032 251 Q HA -0.304 4.036 4.340 0.000 0.000 0.217 251 Q C 2.105 178.197 176.000 0.154 0.000 1.058 251 Q CA 2.908 58.776 55.803 0.109 0.000 0.911 251 Q CB -0.923 27.852 28.738 0.062 0.000 1.045 251 Q HN 0.472 nan 8.270 nan 0.000 0.429 252 K N -1.191 119.261 120.400 0.087 0.000 2.107 252 K HA -0.212 4.108 4.320 0.000 0.000 0.211 252 K C 1.847 178.494 176.600 0.079 0.000 1.049 252 K CA 1.883 58.208 56.287 0.063 0.000 0.927 252 K CB -0.184 32.327 32.500 0.018 0.000 0.714 252 K HN 0.231 nan 8.250 nan 0.000 0.452 253 V N 0.624 120.604 119.914 0.110 0.000 2.323 253 V HA -0.200 3.920 4.120 0.000 0.000 0.244 253 V C 1.984 178.169 176.094 0.153 0.000 1.041 253 V CA 1.712 64.097 62.300 0.142 0.000 1.025 253 V CB -0.657 31.291 31.823 0.209 0.000 0.656 253 V HN 0.316 nan 8.190 nan 0.000 0.451 254 F N 1.807 121.779 119.950 0.036 0.000 2.063 254 F HA -0.272 4.255 4.527 0.000 0.000 0.298 254 F C 2.279 178.088 175.800 0.015 0.000 1.109 254 F CA 2.232 60.255 58.000 0.038 0.000 1.212 254 F CB -0.547 38.486 39.000 0.055 0.000 0.973 254 F HN 0.227 nan 8.300 nan 0.000 0.480 255 D N 0.495 120.937 120.400 0.070 0.000 2.103 255 D HA -0.238 4.402 4.640 0.000 0.000 0.190 255 D C 2.421 178.630 176.300 -0.152 0.000 0.997 255 D CA 1.778 55.730 54.000 -0.080 0.000 0.833 255 D CB -0.902 39.916 40.800 0.029 0.000 0.961 255 D HN 0.404 nan 8.370 nan 0.000 0.447 256 A N 0.960 123.740 122.820 -0.067 0.000 1.903 256 A HA -0.213 4.107 4.320 0.000 0.000 0.219 256 A C 2.646 180.157 177.584 -0.121 0.000 1.191 256 A CA 1.973 53.970 52.037 -0.068 0.000 0.638 256 A CB -0.971 18.024 19.000 -0.008 0.000 0.823 256 A HN 0.168 nan 8.150 nan 0.000 0.451 257 V N -0.540 119.291 119.914 -0.139 0.000 2.237 257 V HA -0.259 3.861 4.120 0.000 0.000 0.245 257 V C 2.581 178.500 176.094 -0.293 0.000 1.046 257 V CA 2.039 64.234 62.300 -0.176 0.000 1.007 257 V CB -0.981 30.752 31.823 -0.151 0.000 0.638 257 V HN 0.386 nan 8.190 nan 0.000 0.445 258 V N 0.060 119.672 119.914 -0.504 0.000 2.252 258 V HA -0.380 3.740 4.120 0.000 0.000 0.249 258 V C 2.507 178.241 176.094 -0.601 0.000 1.056 258 V CA 2.590 64.426 62.300 -0.773 0.000 1.022 258 V CB -0.726 30.478 31.823 -1.032 0.000 0.641 258 V HN 0.729 nan 8.190 nan 0.000 0.445 259 E N 0.085 120.047 120.200 -0.398 0.000 2.065 259 E HA -0.318 4.032 4.350 0.000 0.000 0.201 259 E C 2.200 178.685 176.600 -0.193 0.000 1.016 259 E CA 1.849 58.099 56.400 -0.251 0.000 0.818 259 E CB -0.276 29.331 29.700 -0.156 0.000 0.749 259 E HN 0.566 nan 8.360 nan 0.000 0.453 260 A N 0.638 123.359 122.820 -0.165 0.000 1.851 260 A HA -0.185 4.135 4.320 0.000 0.000 0.216 260 A C 2.486 180.024 177.584 -0.077 0.000 1.195 260 A CA 1.971 53.948 52.037 -0.100 0.000 0.622 260 A CB -1.034 17.918 19.000 -0.080 0.000 0.831 260 A HN 0.245 nan 8.150 nan 0.000 0.444 261 V N 0.015 119.874 119.914 -0.092 0.000 2.453 261 V HA -0.299 3.821 4.120 0.000 0.000 0.252 261 V C 2.946 179.063 176.094 0.039 0.000 1.068 261 V CA 2.111 64.437 62.300 0.043 0.000 1.070 261 V CB -1.495 30.391 31.823 0.105 0.000 0.664 261 V HN 0.667 nan 8.190 nan 0.000 0.461 262 A N 0.027 122.778 122.820 -0.115 0.000 1.832 262 A HA -0.189 4.131 4.320 0.000 0.000 0.214 262 A C 2.362 179.940 177.584 -0.011 0.000 1.200 262 A CA 1.710 53.732 52.037 -0.025 0.000 0.610 262 A CB -0.600 18.343 19.000 -0.095 0.000 0.842 262 A HN 0.439 nan 8.150 nan 0.000 0.444 263 R N -0.400 120.078 120.500 -0.037 0.000 2.140 263 R HA -0.212 4.128 4.340 0.000 0.000 0.250 263 R C 1.841 178.130 176.300 -0.018 0.000 1.150 263 R CA 1.356 57.441 56.100 -0.025 0.000 0.966 263 R CB -0.579 29.702 30.300 -0.031 0.000 0.869 263 R HN 0.489 nan 8.270 nan 0.000 0.445 264 A N 0.487 123.299 122.820 -0.013 0.000 2.268 264 A HA 0.025 4.345 4.320 0.000 0.000 0.221 264 A C 0.267 177.825 177.584 -0.042 0.000 1.287 264 A CA 0.846 52.876 52.037 -0.011 0.000 0.902 264 A CB -0.092 18.919 19.000 0.018 0.000 0.877 264 A HN 0.353 nan 8.150 nan 0.000 0.487 265 S N -2.742 112.923 115.700 -0.059 0.000 4.266 265 S HA -0.034 4.436 4.470 0.000 0.000 0.071 265 S C 0.170 174.715 174.600 -0.093 0.000 0.860 265 S CA -0.056 58.079 58.200 -0.109 0.000 0.847 265 S CB -1.752 61.281 63.200 -0.279 0.000 0.824 265 S HN 0.383 nan 8.310 nan 0.000 0.757 266 L N 1.563 122.766 121.223 -0.035 0.000 2.349 266 L HA 0.165 4.505 4.340 0.000 0.000 0.220 266 L C 1.729 178.591 176.870 -0.013 0.000 1.130 266 L CA 1.580 56.417 54.840 -0.005 0.000 0.791 266 L CB -0.785 41.278 42.059 0.007 0.000 0.918 266 L HN 0.710 nan 8.230 nan 0.000 0.444 267 I N -0.372 120.179 120.570 -0.033 0.000 2.069 267 I HA -0.178 3.992 4.170 0.000 0.000 0.237 267 I C -0.857 175.231 176.117 -0.048 0.000 1.053 267 I CA 0.674 61.955 61.300 -0.032 0.000 1.311 267 I CB -2.650 35.338 38.000 -0.019 0.000 1.030 267 I HN 0.272 nan 8.210 nan 0.000 0.398 268 P HA -0.015 nan 4.420 nan 0.000 0.269 268 P C -0.436 176.892 177.300 0.047 0.000 1.215 268 P CA 0.054 63.115 63.100 -0.065 0.000 0.780 268 P CB 0.581 32.131 31.700 -0.250 0.000 0.898 269 E N 1.350 121.650 120.200 0.166 0.000 2.070 269 E HA 0.306 4.656 4.350 0.000 0.000 0.261 269 E C -1.422 175.359 176.600 0.302 0.000 0.926 269 E CA -0.496 56.008 56.400 0.173 0.000 0.760 269 E CB -0.003 29.733 29.700 0.061 0.000 1.133 269 E HN 0.198 nan 8.360 nan 0.000 0.420 270 F N 2.643 122.499 119.950 -0.155 0.000 2.366 270 F HA 0.187 4.714 4.527 -0.000 0.000 0.366 270 F C 0.525 176.163 175.800 -0.271 0.000 1.096 270 F CA -1.054 56.710 58.000 -0.393 0.000 1.060 270 F CB 1.365 39.905 39.000 -0.767 0.000 1.282 270 F HN 0.237 nan 8.300 nan 0.000 0.450 271 S N 1.517 117.178 115.700 -0.065 0.000 2.568 271 S HA 0.008 4.478 4.470 0.000 0.000 0.282 271 S C 1.272 175.878 174.600 0.010 0.000 1.338 271 S CA -0.352 57.858 58.200 0.016 0.000 1.045 271 S CB 0.647 63.854 63.200 0.012 0.000 0.873 271 S HN 0.666 nan 8.310 nan 0.000 0.516 272 D N 2.286 122.797 120.400 0.184 0.000 2.322 272 D HA -0.143 4.497 4.640 0.000 0.000 0.210 272 D C 1.670 178.108 176.300 0.230 0.000 0.983 272 D CA 1.414 55.629 54.000 0.358 0.000 0.902 272 D CB -1.088 39.909 40.800 0.329 0.000 0.905 272 D HN 0.733 nan 8.370 nan 0.000 0.483 273 G N 0.180 109.053 108.800 0.121 0.000 2.422 273 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 273 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 273 G C 1.298 176.251 174.900 0.088 0.000 1.140 273 G CA 0.408 45.572 45.100 0.106 0.000 0.775 273 G HN 0.306 nan 8.290 nan 0.000 0.545 274 F N 0.676 120.522 119.950 -0.174 0.000 2.126 274 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 274 F C 2.312 178.032 175.800 -0.134 0.000 1.096 274 F CA 1.372 59.217 58.000 -0.259 0.000 1.255 274 F CB -0.337 38.330 39.000 -0.555 0.000 0.997 274 F HN 0.271 nan 8.300 nan 0.000 0.479 275 W N 0.028 121.329 121.300 0.003 0.000 2.363 275 W HA -0.141 4.519 4.660 -0.000 0.000 0.296 275 W C 2.469 179.131 176.519 0.238 0.000 1.212 275 W CA 1.202 58.479 57.345 -0.112 0.000 1.260 275 W CB -1.108 28.325 29.460 -0.046 0.000 1.131 275 W HN -0.180 nan 8.180 nan 0.000 0.530 276 T N -0.645 114.136 114.554 0.378 0.000 2.962 276 T HA 0.053 4.403 4.350 0.000 0.000 0.270 276 T C 1.772 176.577 174.700 0.174 0.000 1.088 276 T CA 1.543 63.809 62.100 0.277 0.000 1.127 276 T CB -0.647 68.337 68.868 0.194 0.000 0.883 276 T HN 0.445 nan 8.240 nan 0.000 0.493 277 G N 0.464 109.333 108.800 0.115 0.000 2.175 277 G HA2 -0.294 3.666 3.960 0.000 0.000 0.244 277 G HA3 -0.294 3.666 3.960 0.000 0.000 0.244 277 G C 1.208 176.137 174.900 0.049 0.000 0.982 277 G CA 0.576 45.713 45.100 0.061 0.000 0.641 277 G HN 0.507 nan 8.290 nan 0.000 0.527 278 S N -0.113 115.623 115.700 0.060 0.000 2.383 278 S HA 0.087 4.557 4.470 0.000 0.000 0.227 278 S C 1.199 175.828 174.600 0.048 0.000 1.026 278 S CA 1.637 59.868 58.200 0.053 0.000 0.981 278 S CB 0.029 63.265 63.200 0.061 0.000 0.818 278 S HN 0.803 nan 8.310 nan 0.000 0.472 279 Q N -0.598 119.236 119.800 0.056 0.000 2.552 279 Q HA 0.713 5.053 4.340 0.000 0.000 0.289 279 Q C -1.252 174.814 176.000 0.110 0.000 1.097 279 Q CA -0.679 55.163 55.803 0.065 0.000 0.812 279 Q CB 1.651 30.422 28.738 0.055 0.000 1.460 279 Q HN 0.155 nan 8.270 nan 0.000 0.452 280 L N 0.359 121.648 121.223 0.110 0.000 2.354 280 L HA 0.827 5.167 4.340 0.000 0.000 0.269 280 L C -0.867 176.053 176.870 0.083 0.000 1.005 280 L CA -1.166 53.776 54.840 0.169 0.000 0.819 280 L CB 1.916 44.039 42.059 0.105 0.000 1.311 280 L HN 0.631 nan 8.230 nan 0.000 0.423 281 A N 1.255 124.099 122.820 0.039 0.000 2.292 281 A HA 0.644 4.964 4.320 0.000 0.000 0.319 281 A C -0.653 176.924 177.584 -0.012 0.000 1.206 281 A CA -0.354 51.531 52.037 -0.253 0.000 0.835 281 A CB 0.716 19.088 19.000 -1.047 0.000 1.164 281 A HN 0.761 nan 8.150 nan 0.000 0.505 282 c N 2.566 121.160 118.600 -0.010 0.000 2.355 282 c HA 0.518 5.088 4.570 0.000 0.000 0.332 282 c C -0.105 174.096 174.090 0.185 0.000 1.255 282 c CA -0.780 55.600 56.329 0.085 0.000 1.792 282 c CB 0.133 42.652 42.510 0.014 0.000 2.300 282 c HN 0.840 nan 8.230 nan 0.000 0.515 283 W N 2.251 123.587 121.300 0.059 0.000 2.469 283 W HA 0.271 4.931 4.660 -0.000 0.000 0.320 283 W C 0.128 176.693 176.519 0.076 0.000 1.086 283 W CA -0.168 57.227 57.345 0.082 0.000 1.211 283 W CB 1.805 31.379 29.460 0.190 0.000 1.298 283 W HN 0.696 nan 8.180 nan 0.000 0.525 284 T N 2.932 117.412 114.554 -0.123 0.000 3.086 284 T HA -0.032 4.318 4.350 0.000 0.000 0.250 284 T C 0.404 175.127 174.700 0.038 0.000 1.074 284 T CA 0.121 62.227 62.100 0.011 0.000 0.988 284 T CB -0.088 68.718 68.868 -0.104 0.000 0.988 284 T HN 0.290 nan 8.240 nan 0.000 0.530 285 N N 0.880 119.538 118.700 -0.070 0.000 2.404 285 N HA 0.130 4.870 4.740 0.000 0.000 0.297 285 N C 1.209 176.419 175.510 -0.499 0.000 1.163 285 N CA -0.014 52.936 53.050 -0.166 0.000 0.864 285 N CB 2.040 40.514 38.487 -0.023 0.000 1.247 285 N HN 0.077 nan 8.380 nan 0.000 0.510 286 S N 0.452 115.711 115.700 -0.734 0.000 2.481 286 S HA -0.078 4.392 4.470 0.000 0.000 0.231 286 S C 0.603 175.043 174.600 -0.267 0.000 0.996 286 S CA 0.546 58.286 58.200 -0.767 0.000 0.942 286 S CB -0.026 62.945 63.200 -0.382 0.000 0.768 286 S HN 0.642 nan 8.310 nan 0.000 0.520 287 E N 3.049 123.188 120.200 -0.102 0.000 2.289 287 E HA 0.321 4.671 4.350 0.000 0.000 0.278 287 E C 0.126 176.620 176.600 -0.176 0.000 1.032 287 E CA -0.118 56.257 56.400 -0.042 0.000 0.854 287 E CB 0.947 30.687 29.700 0.067 0.000 1.046 287 E HN 0.430 nan 8.360 nan 0.000 0.409 288 T N 2.307 116.686 114.554 -0.292 0.000 2.913 288 T HA 0.291 4.641 4.350 0.000 0.000 0.297 288 T C -1.658 172.634 174.700 -0.681 0.000 1.029 288 T CA -1.399 60.303 62.100 -0.663 0.000 1.104 288 T CB 1.327 69.655 68.868 -0.899 0.000 0.964 288 T HN 0.387 nan 8.240 nan 0.000 0.532 289 P HA 0.127 nan 4.420 nan 0.000 0.255 289 P C 0.580 177.810 177.300 -0.117 0.000 1.427 289 P CA -0.255 62.346 63.100 -0.833 0.000 0.863 289 P CB -0.058 30.748 31.700 -1.490 0.000 1.444 290 W N 1.757 123.018 121.300 -0.064 0.000 2.409 290 W HA -0.074 4.586 4.660 -0.000 0.000 0.299 290 W C 2.258 178.827 176.519 0.084 0.000 1.203 290 W CA 1.433 58.798 57.345 0.034 0.000 1.298 290 W CB -1.835 27.583 29.460 -0.070 0.000 1.127 290 W HN 0.151 nan 8.180 nan 0.000 0.528 291 S N -0.440 115.381 115.700 0.202 0.000 2.488 291 S HA -0.240 4.230 4.470 0.000 0.000 0.246 291 S C 1.232 175.640 174.600 -0.320 0.000 0.992 291 S CA 1.187 59.325 58.200 -0.104 0.000 0.963 291 S CB -1.131 61.904 63.200 -0.275 0.000 0.754 291 S HN 0.302 nan 8.310 nan 0.000 0.519 292 Y N -0.013 120.240 120.300 -0.079 0.000 2.462 292 Y HA 0.474 5.024 4.550 -0.000 0.000 0.261 292 Y C 0.435 176.087 175.900 -0.413 0.000 1.146 292 Y CA -1.131 56.801 58.100 -0.279 0.000 1.283 292 Y CB -0.122 38.071 38.460 -0.445 0.000 1.090 292 Y HN 0.184 nan 8.280 nan 0.000 0.526 293 F N 2.103 122.102 119.950 0.082 0.000 2.440 293 F HA 0.487 5.014 4.527 0.000 0.000 0.328 293 F C -1.942 173.923 175.800 0.108 0.000 1.070 293 F CA -2.767 55.297 58.000 0.107 0.000 1.011 293 F CB 0.604 39.663 39.000 0.097 0.000 1.226 293 F HN -0.241 nan 8.300 nan 0.000 0.491 294 P HA 0.249 nan 4.420 nan 0.000 0.278 294 P C -1.358 176.114 177.300 0.286 0.000 1.258 294 P CA -0.674 62.565 63.100 0.231 0.000 0.811 294 P CB 1.287 33.090 31.700 0.172 0.000 1.063 295 K N 0.627 121.127 120.400 0.168 0.000 2.126 295 K HA 0.518 4.838 4.320 0.000 0.000 0.257 295 K C 0.006 176.668 176.600 0.104 0.000 1.007 295 K CA -0.541 55.838 56.287 0.153 0.000 0.928 295 K CB 0.509 33.050 32.500 0.067 0.000 1.013 295 K HN 0.417 nan 8.250 nan 0.000 0.473 296 I N 1.048 121.656 120.570 0.063 0.000 2.466 296 I HA 0.174 4.344 4.170 0.000 0.000 0.289 296 I C -0.681 175.390 176.117 -0.077 0.000 1.026 296 I CA -0.455 60.811 61.300 -0.056 0.000 1.078 296 I CB 2.143 40.030 38.000 -0.188 0.000 1.249 296 I HN 0.469 nan 8.210 nan 0.000 0.429 297 S N 6.455 122.081 115.700 -0.123 0.000 2.526 297 S HA 0.686 5.156 4.470 0.000 0.000 0.293 297 S C -0.544 173.902 174.600 -0.257 0.000 1.092 297 S CA -0.559 57.518 58.200 -0.204 0.000 0.980 297 S CB 2.089 65.134 63.200 -0.258 0.000 1.048 297 S HN 0.352 nan 8.310 nan 0.000 0.483 298 I N 2.634 122.989 120.570 -0.359 0.000 2.436 298 I HA 0.358 4.528 4.170 0.000 0.000 0.289 298 I C -1.420 174.393 176.117 -0.506 0.000 1.010 298 I CA -0.651 60.427 61.300 -0.370 0.000 1.098 298 I CB 1.279 39.065 38.000 -0.357 0.000 1.266 298 I HN 0.567 nan 8.210 nan 0.000 0.434 299 Y N 6.447 126.474 120.300 -0.454 0.000 2.326 299 Y HA 0.539 5.089 4.550 0.000 0.000 0.337 299 Y C -0.109 175.478 175.900 -0.523 0.000 1.023 299 Y CA -0.362 57.440 58.100 -0.498 0.000 1.143 299 Y CB 1.119 39.331 38.460 -0.413 0.000 1.183 299 Y HN 0.282 nan 8.280 nan 0.000 0.485 300 L N 3.937 124.766 121.223 -0.656 0.000 2.346 300 L HA 0.558 4.898 4.340 0.000 0.000 0.274 300 L C 0.042 176.598 176.870 -0.524 0.000 1.007 300 L CA -1.171 53.287 54.840 -0.637 0.000 0.818 300 L CB 1.933 43.452 42.059 -0.900 0.000 1.284 300 L HN 0.526 nan 8.230 nan 0.000 0.424 301 R N 1.917 122.295 120.500 -0.204 0.000 2.489 301 R HA 0.030 4.370 4.340 0.000 0.000 0.287 301 R C -0.194 176.155 176.300 0.082 0.000 1.053 301 R CA -0.174 55.901 56.100 -0.043 0.000 1.036 301 R CB 0.619 30.929 30.300 0.017 0.000 0.966 301 R HN 0.624 nan 8.270 nan 0.000 0.432 302 D N 2.580 123.106 120.400 0.210 0.000 2.377 302 D HA -0.039 4.601 4.640 0.000 0.000 0.245 302 D C 0.322 176.787 176.300 0.275 0.000 1.196 302 D CA 0.003 54.249 54.000 0.409 0.000 0.962 302 D CB 0.982 42.068 40.800 0.477 0.000 1.127 302 D HN 0.623 nan 8.370 nan 0.000 0.471 303 E N -0.157 120.207 120.200 0.273 0.000 2.267 303 E HA -0.177 4.173 4.350 0.000 0.000 0.197 303 E C 0.495 177.174 176.600 0.131 0.000 0.998 303 E CA 0.446 56.950 56.400 0.172 0.000 0.830 303 E CB -0.070 29.710 29.700 0.134 0.000 0.751 303 E HN 0.356 nan 8.360 nan 0.000 0.491 304 N N 0.534 119.325 118.700 0.152 0.000 2.918 304 N HA 0.032 4.772 4.740 0.000 0.000 0.247 304 N C 0.374 175.951 175.510 0.112 0.000 1.117 304 N CA -0.231 52.889 53.050 0.117 0.000 1.005 304 N CB 0.440 39.000 38.487 0.122 0.000 1.297 304 N HN -0.127 nan 8.380 nan 0.000 0.513 305 S N 1.163 116.916 115.700 0.088 0.000 2.545 305 S HA -0.373 4.097 4.470 0.000 0.000 0.311 305 S C 1.952 176.595 174.600 0.071 0.000 1.239 305 S CA 2.442 60.685 58.200 0.072 0.000 1.200 305 S CB -0.765 62.465 63.200 0.052 0.000 1.217 305 S HN 0.860 nan 8.310 nan 0.000 0.441 306 S N 1.890 117.630 115.700 0.068 0.000 2.440 306 S HA -0.075 4.395 4.470 0.000 0.000 0.240 306 S C 0.804 175.453 174.600 0.082 0.000 1.014 306 S CA 0.721 58.959 58.200 0.064 0.000 0.980 306 S CB -0.218 63.016 63.200 0.057 0.000 0.775 306 S HN 0.493 nan 8.310 nan 0.000 0.499 307 R N 0.503 121.071 120.500 0.113 0.000 2.923 307 R HA 0.734 5.074 4.340 0.000 0.000 0.252 307 R C -0.644 175.754 176.300 0.163 0.000 1.130 307 R CA -0.214 55.974 56.100 0.147 0.000 1.043 307 R CB 1.826 32.238 30.300 0.186 0.000 1.205 307 R HN 0.375 nan 8.270 nan 0.000 0.495 308 S N -0.006 115.807 115.700 0.188 0.000 2.596 308 S HA 0.700 5.170 4.470 0.000 0.000 0.270 308 S C -1.096 173.607 174.600 0.171 0.000 1.155 308 S CA -1.025 57.254 58.200 0.131 0.000 0.827 308 S CB 1.260 64.507 63.200 0.078 0.000 1.130 308 S HN 0.525 nan 8.310 nan 0.000 0.467 309 F N -0.818 119.076 119.950 -0.092 0.000 2.640 309 F HA 0.924 5.451 4.527 0.000 0.000 0.324 309 F C -0.527 175.033 175.800 -0.400 0.000 1.077 309 F CA -1.212 56.556 58.000 -0.388 0.000 0.965 309 F CB 1.462 39.880 39.000 -0.971 0.000 1.351 309 F HN 0.986 nan 8.300 nan 0.000 0.487 310 R N 2.299 122.604 120.500 -0.325 0.000 2.621 310 R HA 0.753 5.093 4.340 0.000 0.000 0.284 310 R C -1.627 174.434 176.300 -0.398 0.000 0.998 310 R CA -0.862 54.820 56.100 -0.696 0.000 0.895 310 R CB 2.130 31.594 30.300 -1.394 0.000 1.195 310 R HN 0.994 nan 8.270 nan 0.000 0.450 311 I N -0.052 120.237 120.570 -0.467 0.000 2.498 311 I HA 0.626 4.796 4.170 0.000 0.000 0.301 311 I C -0.950 175.076 176.117 -0.153 0.000 0.984 311 I CA -0.715 60.385 61.300 -0.334 0.000 1.204 311 I CB 2.282 39.770 38.000 -0.854 0.000 1.362 311 I HN 0.583 nan 8.210 nan 0.000 0.471 312 T N 6.212 120.872 114.554 0.177 0.000 2.933 312 T HA 0.614 4.964 4.350 0.000 0.000 0.305 312 T C -0.430 174.383 174.700 0.190 0.000 1.092 312 T CA -0.502 61.660 62.100 0.103 0.000 1.008 312 T CB 1.996 70.870 68.868 0.010 0.000 1.102 312 T HN 0.670 nan 8.240 nan 0.000 0.469 313 I N 0.575 121.218 120.570 0.121 0.000 2.509 313 I HA 0.657 4.827 4.170 0.000 0.000 0.293 313 I C -0.587 175.589 176.117 0.097 0.000 1.020 313 I CA -1.241 60.119 61.300 0.100 0.000 1.088 313 I CB 1.180 39.271 38.000 0.151 0.000 1.267 313 I HN 0.404 nan 8.210 nan 0.000 0.430 314 L N 5.558 126.784 121.223 0.004 0.000 2.454 314 L HA 0.416 4.756 4.340 0.000 0.000 0.256 314 L C -1.112 175.692 176.870 -0.110 0.000 1.136 314 L CA -1.665 53.158 54.840 -0.027 0.000 0.804 314 L CB 0.553 42.537 42.059 -0.126 0.000 1.181 314 L HN 0.466 nan 8.230 nan 0.000 0.469 315 P HA -0.192 nan 4.420 nan 0.000 0.220 315 P C 0.891 177.715 177.300 -0.793 0.000 1.144 315 P CA 1.223 63.872 63.100 -0.751 0.000 0.800 315 P CB 0.246 31.697 31.700 -0.416 0.000 0.772 316 Q N -0.447 118.783 119.800 -0.949 0.000 2.291 316 Q HA -0.044 4.296 4.340 0.000 0.000 0.206 316 Q C 2.187 177.907 176.000 -0.466 0.000 0.976 316 Q CA 1.091 56.160 55.803 -1.223 0.000 0.875 316 Q CB -0.745 27.234 28.738 -1.266 0.000 0.927 316 Q HN 0.342 nan 8.270 nan 0.000 0.450 317 L N -1.216 119.838 121.223 -0.281 0.000 2.477 317 L HA 0.048 4.388 4.340 0.000 0.000 0.220 317 L C 1.108 178.017 176.870 0.065 0.000 1.106 317 L CA 0.421 55.223 54.840 -0.064 0.000 0.851 317 L CB 0.030 42.084 42.059 -0.008 0.000 0.994 317 L HN 0.384 nan 8.230 nan 0.000 0.462 318 Y N -2.333 117.948 120.300 -0.031 0.000 2.500 318 Y HA 0.439 4.989 4.550 -0.000 0.000 0.246 318 Y C 0.625 176.572 175.900 0.078 0.000 1.146 318 Y CA -0.614 57.475 58.100 -0.017 0.000 1.230 318 Y CB 0.360 38.781 38.460 -0.067 0.000 1.214 318 Y HN -0.157 nan 8.280 nan 0.000 0.526 319 I N 3.560 124.086 120.570 -0.073 0.000 2.778 319 I HA 0.252 4.422 4.170 0.000 0.000 0.285 319 I C -0.777 175.575 176.117 0.392 0.000 1.236 319 I CA -0.718 60.656 61.300 0.122 0.000 1.089 319 I CB 0.485 38.333 38.000 -0.254 0.000 1.601 319 I HN 0.310 nan 8.210 nan 0.000 0.573 320 Q N 6.069 126.090 119.800 0.369 0.000 2.304 320 Q HA 0.278 4.618 4.340 0.000 0.000 0.260 320 Q C -2.197 174.057 176.000 0.424 0.000 0.965 320 Q CA -1.394 54.627 55.803 0.363 0.000 0.898 320 Q CB 0.772 29.643 28.738 0.223 0.000 1.196 320 Q HN 0.306 nan 8.270 nan 0.000 0.402 321 P HA 0.202 nan 4.420 nan 0.000 0.282 321 P C -0.921 176.380 177.300 0.003 0.000 1.249 321 P CA -0.176 62.958 63.100 0.056 0.000 0.806 321 P CB 1.121 32.867 31.700 0.076 0.000 0.984 322 M N 1.687 121.223 119.600 -0.107 0.000 2.644 322 M HA 0.341 4.821 4.480 0.000 0.000 0.304 322 M C 0.250 176.505 176.300 -0.075 0.000 1.215 322 M CA -1.311 53.960 55.300 -0.049 0.000 0.871 322 M CB 1.681 34.266 32.600 -0.026 0.000 1.740 322 M HN 0.342 nan 8.290 nan 0.000 0.464 323 M N 1.740 121.317 119.600 -0.038 0.000 2.226 323 M HA 0.064 4.544 4.480 0.000 0.000 0.352 323 M C 1.106 177.375 176.300 -0.051 0.000 1.226 323 M CA 1.078 56.356 55.300 -0.036 0.000 0.943 323 M CB 0.175 32.761 32.600 -0.023 0.000 1.805 323 M HN 0.844 nan 8.290 nan 0.000 0.465 324 G N 4.463 113.232 108.800 -0.052 0.000 2.771 324 G HA2 0.224 4.184 3.960 0.000 0.000 0.214 324 G HA3 0.224 4.184 3.960 0.000 0.000 0.214 324 G C 0.423 175.294 174.900 -0.048 0.000 1.331 324 G CA 0.952 46.020 45.100 -0.053 0.000 0.812 324 G HN 1.998 nan 8.290 nan 0.000 0.628 325 A N -2.505 120.283 122.820 -0.053 0.000 2.431 325 A HA 0.466 4.786 4.320 0.000 0.000 0.685 325 A C 1.503 179.060 177.584 -0.045 0.000 0.140 325 A CA 1.148 53.158 52.037 -0.045 0.000 0.038 325 A CB -1.171 17.809 19.000 -0.033 0.000 3.966 325 A HN 2.821 nan 8.150 nan 0.000 0.547 326 G N -0.072 108.700 108.800 -0.047 0.000 2.498 326 G HA2 0.114 4.074 3.960 0.000 0.000 0.251 326 G HA3 0.114 4.074 3.960 0.000 0.000 0.251 326 G C 0.551 175.418 174.900 -0.056 0.000 1.170 326 G CA 0.462 45.536 45.100 -0.043 0.000 0.944 326 G HN 2.369 nan 8.290 nan 0.000 0.567 327 L N 2.407 123.605 121.223 -0.042 0.000 2.653 327 L HA 0.426 4.766 4.340 0.000 0.000 0.231 327 L C 0.712 177.575 176.870 -0.012 0.000 1.153 327 L CA -0.290 54.527 54.840 -0.039 0.000 0.933 327 L CB -0.659 41.387 42.059 -0.022 0.000 1.175 327 L HN 0.480 nan 8.230 nan 0.000 0.473 328 N N -1.339 117.355 118.700 -0.010 0.000 2.473 328 N HA 0.066 4.806 4.740 0.000 0.000 0.291 328 N C 0.289 175.830 175.510 0.052 0.000 1.083 328 N CA -0.299 52.789 53.050 0.063 0.000 0.951 328 N CB 1.054 39.563 38.487 0.038 0.000 1.164 328 N HN -0.016 nan 8.380 nan 0.000 0.480 329 Y N 0.593 120.908 120.300 0.024 0.000 2.220 329 Y HA -0.085 4.465 4.550 0.000 0.000 0.291 329 Y C 1.112 176.989 175.900 -0.038 0.000 1.129 329 Y CA 1.022 59.131 58.100 0.015 0.000 1.161 329 Y CB 0.401 38.897 38.460 0.060 0.000 0.997 329 Y HN 0.554 nan 8.280 nan 0.000 0.522 330 E N -2.327 117.927 120.200 0.089 0.000 2.427 330 E HA 0.315 4.665 4.350 0.000 0.000 0.279 330 E C -1.787 174.674 176.600 -0.231 0.000 1.120 330 E CA -0.777 55.545 56.400 -0.130 0.000 0.869 330 E CB 0.986 30.524 29.700 -0.268 0.000 1.393 330 E HN -0.045 nan 8.360 nan 0.000 0.443 331 c N 0.274 118.682 118.600 -0.319 0.000 2.614 331 c HA 0.789 5.359 4.570 0.000 0.000 0.320 331 c C -1.148 172.732 174.090 -0.350 0.000 1.200 331 c CA -0.526 55.672 56.329 -0.219 0.000 1.700 331 c CB 0.263 42.738 42.510 -0.058 0.000 2.275 331 c HN 0.618 nan 8.230 nan 0.000 0.492 332 Y N 0.688 121.064 120.300 0.127 0.000 2.446 332 Y HA 0.676 5.226 4.550 0.000 0.000 0.345 332 Y C 0.425 176.535 175.900 0.351 0.000 0.984 332 Y CA -0.857 57.374 58.100 0.218 0.000 1.058 332 Y CB 1.142 39.749 38.460 0.245 0.000 1.220 332 Y HN 0.648 nan 8.280 nan 0.000 0.455 333 R N 1.217 121.988 120.500 0.452 0.000 2.787 333 R HA 0.616 4.956 4.340 0.000 0.000 0.271 333 R C -1.549 174.922 176.300 0.284 0.000 0.993 333 R CA -0.739 55.540 56.100 0.298 0.000 0.993 333 R CB 1.260 31.656 30.300 0.161 0.000 1.155 333 R HN 0.536 nan 8.270 nan 0.000 0.486 334 F N 1.722 121.495 119.950 -0.295 0.000 2.445 334 F HA 0.365 4.892 4.527 0.000 0.000 0.359 334 F C 0.902 176.745 175.800 0.071 0.000 1.101 334 F CA -0.809 57.081 58.000 -0.184 0.000 1.177 334 F CB 1.417 40.123 39.000 -0.490 0.000 1.110 334 F HN 0.844 nan 8.300 nan 0.000 0.522 335 G N 7.005 115.731 108.800 -0.124 0.000 3.210 335 G HA2 0.169 4.129 3.960 0.000 0.000 0.220 335 G HA3 0.169 4.129 3.960 0.000 0.000 0.220 335 G C 0.197 174.899 174.900 -0.330 0.000 1.200 335 G CA -0.026 44.993 45.100 -0.134 0.000 0.834 335 G HN 0.529 nan 8.290 nan 0.000 0.524 336 I N 0.206 120.320 120.570 -0.760 0.000 2.498 336 I HA 0.423 4.593 4.170 0.000 0.000 0.290 336 I C -0.546 175.585 176.117 0.023 0.000 1.032 336 I CA -0.736 60.293 61.300 -0.451 0.000 1.073 336 I CB 2.385 40.005 38.000 -0.634 0.000 1.251 336 I HN -0.018 nan 8.210 nan 0.000 0.426 337 S N 7.191 122.903 115.700 0.020 0.000 2.542 337 S HA 0.674 5.144 4.470 0.000 0.000 0.293 337 S C -2.849 171.470 174.600 -0.469 0.000 1.089 337 S CA -1.650 56.450 58.200 -0.165 0.000 0.961 337 S CB 2.305 65.438 63.200 -0.112 0.000 1.062 337 S HN 0.376 nan 8.310 nan 0.000 0.483 338 P HA 0.289 nan 4.420 nan 0.000 0.284 338 P C -0.947 176.161 177.300 -0.320 0.000 1.253 338 P CA -0.320 62.290 63.100 -0.816 0.000 0.800 338 P CB 1.511 32.578 31.700 -1.054 0.000 0.961 339 S N 1.522 117.123 115.700 -0.165 0.000 2.607 339 S HA 0.450 4.920 4.470 0.000 0.000 0.303 339 S C 1.049 175.615 174.600 -0.057 0.000 1.086 339 S CA -0.323 57.820 58.200 -0.095 0.000 0.995 339 S CB 1.044 64.203 63.200 -0.067 0.000 1.084 339 S HN 0.372 nan 8.310 nan 0.000 0.507 340 T N 2.083 116.611 114.554 -0.044 0.000 2.781 340 T HA 0.236 4.586 4.350 0.000 0.000 0.252 340 T C 0.133 174.826 174.700 -0.013 0.000 1.039 340 T CA 0.685 62.771 62.100 -0.023 0.000 1.147 340 T CB -0.286 68.571 68.868 -0.018 0.000 0.865 340 T HN 0.630 nan 8.240 nan 0.000 0.423 341 N N 1.233 119.921 118.700 -0.019 0.000 2.675 341 N HA 0.583 5.323 4.740 0.000 0.000 0.254 341 N C -1.435 174.056 175.510 -0.033 0.000 1.224 341 N CA 0.068 53.112 53.050 -0.011 0.000 0.777 341 N CB 1.731 40.219 38.487 0.003 0.000 1.256 341 N HN 0.444 nan 8.380 nan 0.000 0.531 342 A N 0.847 123.649 122.820 -0.030 0.000 2.539 342 A HA 0.175 4.495 4.320 0.000 0.000 0.302 342 A C -2.266 175.294 177.584 -0.040 0.000 0.844 342 A CA -0.805 51.197 52.037 -0.058 0.000 0.630 342 A CB -0.031 18.886 19.000 -0.138 0.000 1.214 342 A HN 0.295 nan 8.150 nan 0.000 0.363 343 L N 2.502 123.708 121.223 -0.028 0.000 2.295 343 L HA 0.704 5.044 4.340 0.000 0.000 0.281 343 L C -0.796 176.053 176.870 -0.034 0.000 1.018 343 L CA -0.421 54.414 54.840 -0.007 0.000 0.841 343 L CB 1.283 43.362 42.059 0.033 0.000 1.218 343 L HN 0.701 nan 8.230 nan 0.000 0.424 344 V N 6.904 126.792 119.914 -0.043 0.000 2.328 344 V HA 0.357 4.477 4.120 0.000 0.000 0.278 344 V C 0.546 176.633 176.094 -0.012 0.000 1.021 344 V CA -0.454 61.819 62.300 -0.045 0.000 0.838 344 V CB 1.145 32.926 31.823 -0.069 0.000 0.999 344 V HN 0.550 nan 8.190 nan 0.000 0.447 345 I N 5.426 126.005 120.570 0.015 0.000 2.293 345 I HA 0.301 4.471 4.170 0.000 0.000 0.299 345 I C 1.253 177.406 176.117 0.059 0.000 1.153 345 I CA 0.422 61.744 61.300 0.037 0.000 1.302 345 I CB 0.218 38.257 38.000 0.064 0.000 1.460 345 I HN 0.733 nan 8.210 nan 0.000 0.552 346 G N 3.275 112.101 108.800 0.045 0.000 2.574 346 G HA2 0.444 4.404 3.960 0.000 0.000 0.248 346 G HA3 0.444 4.404 3.960 0.000 0.000 0.248 346 G C 1.083 176.032 174.900 0.081 0.000 1.422 346 G CA 0.215 45.349 45.100 0.057 0.000 1.051 346 G HN 0.564 nan 8.290 nan 0.000 0.560 347 A N -0.913 121.960 122.820 0.089 0.000 1.903 347 A HA -0.168 4.152 4.320 0.000 0.000 0.219 347 A C 2.595 180.250 177.584 0.119 0.000 1.191 347 A CA 3.417 55.526 52.037 0.119 0.000 0.638 347 A CB -1.517 17.581 19.000 0.164 0.000 0.823 347 A HN 1.227 nan 8.150 nan 0.000 0.451 348 T N -2.080 112.532 114.554 0.097 0.000 2.822 348 T HA -0.127 4.223 4.350 0.000 0.000 0.270 348 T C 1.559 176.327 174.700 0.113 0.000 1.064 348 T CA 2.163 64.320 62.100 0.095 0.000 1.131 348 T CB -0.398 68.508 68.868 0.064 0.000 0.858 348 T HN 0.115 nan 8.240 nan 0.000 0.483 349 V N 0.330 120.319 119.914 0.125 0.000 2.672 349 V HA 0.230 4.350 4.120 0.000 0.000 0.242 349 V C 2.645 178.921 176.094 0.304 0.000 1.059 349 V CA 1.249 63.664 62.300 0.192 0.000 1.081 349 V CB -0.326 31.574 31.823 0.129 0.000 0.752 349 V HN 0.447 nan 8.190 nan 0.000 0.472 350 M N -0.296 119.438 119.600 0.224 0.000 2.358 350 M HA -0.184 4.296 4.480 0.000 0.000 0.264 350 M C 1.975 178.387 176.300 0.187 0.000 1.064 350 M CA 1.464 56.906 55.300 0.235 0.000 1.093 350 M CB -0.340 32.331 32.600 0.119 0.000 1.401 350 M HN 0.309 nan 8.290 nan 0.000 0.440 351 E N -0.006 120.268 120.200 0.123 0.000 2.401 351 E HA -0.129 4.221 4.350 0.000 0.000 0.199 351 E C 1.689 178.287 176.600 -0.003 0.000 1.023 351 E CA 0.940 57.373 56.400 0.055 0.000 0.859 351 E CB -0.015 29.735 29.700 0.085 0.000 0.780 351 E HN 0.556 nan 8.360 nan 0.000 0.523 352 G N -1.016 107.776 108.800 -0.013 0.000 3.126 352 G HA2 0.152 4.112 3.960 0.000 0.000 0.224 352 G HA3 0.152 4.112 3.960 0.000 0.000 0.224 352 G C -0.054 174.396 174.900 -0.751 0.000 1.142 352 G CA -0.206 44.659 45.100 -0.391 0.000 0.759 352 G HN 0.013 nan 8.290 nan 0.000 0.550 353 F N -2.073 117.920 119.950 0.072 0.000 2.706 353 F HA 0.529 5.056 4.527 -0.000 0.000 0.328 353 F C -1.126 174.736 175.800 0.104 0.000 1.123 353 F CA -1.952 56.112 58.000 0.107 0.000 0.978 353 F CB 1.190 40.304 39.000 0.190 0.000 1.404 353 F HN -0.136 nan 8.300 nan 0.000 0.497 354 Y N 2.076 122.457 120.300 0.135 0.000 2.417 354 Y HA 0.667 5.217 4.550 -0.000 0.000 0.336 354 Y C -1.028 174.752 175.900 -0.200 0.000 0.961 354 Y CA -1.801 56.274 58.100 -0.042 0.000 1.215 354 Y CB 0.497 38.925 38.460 -0.053 0.000 1.120 354 Y HN 0.282 nan 8.280 nan 0.000 0.499 355 V N 8.246 127.958 119.914 -0.337 0.000 2.439 355 V HA 0.333 4.453 4.120 0.000 0.000 0.282 355 V C 0.157 175.663 176.094 -0.979 0.000 1.039 355 V CA -0.634 61.178 62.300 -0.813 0.000 0.913 355 V CB 1.269 32.608 31.823 -0.806 0.000 0.983 355 V HN 0.616 nan 8.190 nan 0.000 0.460 356 I N 5.255 125.163 120.570 -1.103 0.000 2.354 356 I HA 0.369 4.539 4.170 0.000 0.000 0.286 356 I C -0.840 174.720 176.117 -0.929 0.000 1.007 356 I CA -0.186 60.590 61.300 -0.874 0.000 1.167 356 I CB 1.139 38.749 38.000 -0.651 0.000 1.320 356 I HN 0.483 nan 8.210 nan 0.000 0.458 357 F N 4.295 123.731 119.950 -0.856 0.000 2.451 357 F HA 0.158 4.685 4.527 0.000 0.000 0.356 357 F C 0.918 176.371 175.800 -0.578 0.000 1.178 357 F CA -0.464 56.959 58.000 -0.961 0.000 1.210 357 F CB 0.125 38.004 39.000 -1.868 0.000 1.504 357 F HN 0.402 nan 8.300 nan 0.000 0.598 358 D N 3.265 123.562 120.400 -0.171 0.000 2.619 358 D HA 0.086 4.726 4.640 0.000 0.000 0.224 358 D C 1.431 177.781 176.300 0.084 0.000 1.133 358 D CA 0.086 54.065 54.000 -0.034 0.000 1.017 358 D CB 0.196 40.963 40.800 -0.056 0.000 1.077 358 D HN 0.473 nan 8.370 nan 0.000 0.503 359 R N 0.998 121.603 120.500 0.175 0.000 2.127 359 R HA -0.147 4.193 4.340 0.000 0.000 0.238 359 R C 2.148 178.599 176.300 0.251 0.000 1.134 359 R CA 1.462 57.761 56.100 0.332 0.000 0.975 359 R CB -0.018 30.530 30.300 0.412 0.000 0.865 359 R HN 0.286 nan 8.270 nan 0.000 0.447 360 A N 1.123 124.048 122.820 0.174 0.000 1.877 360 A HA -0.189 4.131 4.320 0.000 0.000 0.216 360 A C 1.644 179.269 177.584 0.068 0.000 1.186 360 A CA 1.267 53.374 52.037 0.116 0.000 0.620 360 A CB -0.226 18.825 19.000 0.085 0.000 0.822 360 A HN 0.338 nan 8.150 nan 0.000 0.443 361 Q N -1.132 118.684 119.800 0.026 0.000 2.212 361 Q HA 0.212 4.552 4.340 0.000 0.000 0.213 361 Q C -0.434 175.569 176.000 0.005 0.000 0.874 361 Q CA -0.148 55.643 55.803 -0.020 0.000 0.965 361 Q CB 0.151 28.823 28.738 -0.111 0.000 1.074 361 Q HN 0.576 nan 8.270 nan 0.000 0.473 362 K N 1.951 122.397 120.400 0.076 0.000 3.490 362 K HA -0.251 4.069 4.320 0.000 0.000 0.273 362 K C -0.992 175.673 176.600 0.109 0.000 0.916 362 K CA 0.609 56.967 56.287 0.117 0.000 0.718 362 K CB -0.751 31.795 32.500 0.076 0.000 1.477 362 K HN 0.479 nan 8.250 nan 0.000 0.452 363 R N -1.988 118.575 120.500 0.105 0.000 2.692 363 R HA 0.594 4.934 4.340 0.000 0.000 0.269 363 R C -1.413 174.956 176.300 0.115 0.000 1.030 363 R CA -1.295 54.875 56.100 0.116 0.000 0.882 363 R CB 1.436 31.756 30.300 0.033 0.000 1.250 363 R HN -0.053 nan 8.270 nan 0.000 0.465 364 V N 0.778 120.779 119.914 0.144 0.000 2.487 364 V HA 0.720 4.840 4.120 0.000 0.000 0.298 364 V C 0.072 176.158 176.094 -0.013 0.000 1.028 364 V CA -0.348 61.894 62.300 -0.096 0.000 0.860 364 V CB 1.801 33.511 31.823 -0.189 0.000 0.991 364 V HN 0.938 nan 8.190 nan 0.000 0.427 365 G N 2.866 111.447 108.800 -0.364 0.000 2.453 365 G HA2 0.779 4.739 3.960 0.000 0.000 0.323 365 G HA3 0.779 4.739 3.960 0.000 0.000 0.323 365 G C -1.549 172.942 174.900 -0.682 0.000 1.198 365 G CA -0.373 44.340 45.100 -0.645 0.000 0.959 365 G HN 0.345 nan 8.290 nan 0.000 0.482 366 F N 0.043 119.684 119.950 -0.515 0.000 2.577 366 F HA 0.810 5.337 4.527 0.000 0.000 0.318 366 F C 0.409 176.074 175.800 -0.226 0.000 1.065 366 F CA -0.878 56.921 58.000 -0.334 0.000 0.929 366 F CB 2.752 41.582 39.000 -0.284 0.000 1.237 366 F HN 0.707 nan 8.300 nan 0.000 0.468 367 A N 0.937 123.865 122.820 0.180 0.000 2.520 367 A HA 0.793 5.113 4.320 0.000 0.000 0.298 367 A C -1.115 176.694 177.584 0.376 0.000 1.051 367 A CA -0.743 51.421 52.037 0.212 0.000 0.690 367 A CB 0.951 19.953 19.000 0.004 0.000 1.281 367 A HN 1.183 nan 8.150 nan 0.000 0.402 368 A N 1.225 124.234 122.820 0.316 0.000 2.561 368 A HA 0.459 4.779 4.320 0.000 0.000 0.251 368 A C 0.672 178.319 177.584 0.105 0.000 1.062 368 A CA 0.963 53.097 52.037 0.162 0.000 0.761 368 A CB -0.264 18.806 19.000 0.116 0.000 0.986 368 A HN 1.571 nan 8.150 nan 0.000 0.510 369 S N 3.985 119.670 115.700 -0.025 0.000 2.411 369 S HA 0.446 4.916 4.470 0.000 0.000 0.294 369 S C -1.383 173.176 174.600 -0.068 0.000 1.115 369 S CA -1.535 56.650 58.200 -0.024 0.000 1.071 369 S CB 0.534 63.709 63.200 -0.042 0.000 0.967 369 S HN 0.525 nan 8.310 nan 0.000 0.488 370 P HA -0.132 nan 4.420 nan 0.000 0.214 370 P C 1.762 179.025 177.300 -0.062 0.000 1.163 370 P CA 1.290 64.356 63.100 -0.057 0.000 0.889 370 P CB -0.248 31.417 31.700 -0.059 0.000 0.790 371 c N -1.125 117.438 118.600 -0.063 0.000 2.413 371 c HA 0.161 4.731 4.570 0.000 0.000 0.292 371 c C 1.908 175.968 174.090 -0.051 0.000 1.435 371 c CA -0.155 56.144 56.329 -0.049 0.000 1.791 371 c CB -2.180 40.303 42.510 -0.044 0.000 1.784 371 c HN 0.190 nan 8.230 nan 0.000 0.548 372 A N 1.302 124.076 122.820 -0.077 0.000 3.117 372 A HA 0.390 4.710 4.320 0.000 0.000 0.255 372 A C 0.655 178.177 177.584 -0.104 0.000 1.583 372 A CA 0.118 52.096 52.037 -0.099 0.000 1.234 372 A CB -0.604 18.300 19.000 -0.160 0.000 1.076 372 A HN 0.798 nan 8.150 nan 0.000 0.653 373 E N 0.860 121.016 120.200 -0.073 0.000 2.263 373 E HA 0.546 4.896 4.350 0.000 0.000 0.264 373 E C -1.623 174.943 176.600 -0.057 0.000 0.923 373 E CA -0.629 55.730 56.400 -0.069 0.000 0.802 373 E CB 1.280 30.951 29.700 -0.048 0.000 1.228 373 E HN 0.097 nan 8.360 nan 0.000 0.417 374 I N 2.212 122.747 120.570 -0.057 0.000 2.540 374 I HA 0.252 4.422 4.170 0.000 0.000 0.280 374 I C -0.121 175.998 176.117 0.003 0.000 1.083 374 I CA 0.033 61.315 61.300 -0.030 0.000 1.080 374 I CB 0.507 38.451 38.000 -0.094 0.000 1.205 374 I HN 0.788 nan 8.210 nan 0.000 0.459 375 A N 4.448 127.283 122.820 0.025 0.000 3.009 375 A HA 0.002 4.322 4.320 0.000 0.000 0.264 375 A C 1.343 178.935 177.584 0.014 0.000 1.408 375 A CA 1.289 53.346 52.037 0.034 0.000 0.789 375 A CB -1.842 17.193 19.000 0.057 0.000 1.040 375 A HN 2.136 nan 8.150 nan 0.000 0.576 376 G N -2.853 105.948 108.800 0.001 0.000 2.153 376 G HA2 0.226 4.186 3.960 0.000 0.000 0.252 376 G HA3 0.226 4.186 3.960 0.000 0.000 0.252 376 G C 0.672 175.562 174.900 -0.016 0.000 0.994 376 G CA 1.321 46.417 45.100 -0.007 0.000 0.698 376 G HN 2.645 nan 8.290 nan 0.000 0.521 377 A N -0.350 122.455 122.820 -0.025 0.000 2.331 377 A HA 0.969 5.289 4.320 0.000 0.000 0.320 377 A C 0.548 178.093 177.584 -0.064 0.000 1.138 377 A CA 0.584 52.598 52.037 -0.038 0.000 0.790 377 A CB 1.236 20.216 19.000 -0.033 0.000 1.206 377 A HN 2.045 nan 8.150 nan 0.000 0.470 378 A N 1.442 124.224 122.820 -0.064 0.000 2.511 378 A HA 0.399 4.719 4.320 0.000 0.000 0.242 378 A C 0.754 178.269 177.584 -0.115 0.000 1.069 378 A CA 0.412 52.398 52.037 -0.085 0.000 0.763 378 A CB 0.392 19.352 19.000 -0.067 0.000 1.001 378 A HN 1.752 nan 8.150 nan 0.000 0.498 379 V N 2.137 121.960 119.914 -0.151 0.000 3.528 379 V HA 0.233 4.353 4.120 0.000 0.000 0.294 379 V C 0.476 176.459 176.094 -0.185 0.000 1.404 379 V CA 1.256 63.446 62.300 -0.184 0.000 1.065 379 V CB -0.334 31.361 31.823 -0.214 0.000 0.904 379 V HN 1.186 nan 8.190 nan 0.000 0.435 380 S N -0.774 114.801 115.700 -0.209 0.000 2.556 380 S HA 0.770 5.240 4.470 0.000 0.000 0.271 380 S C -1.080 173.421 174.600 -0.165 0.000 1.135 380 S CA -0.801 57.240 58.200 -0.266 0.000 0.858 380 S CB 2.621 65.410 63.200 -0.684 0.000 1.114 380 S HN 0.300 nan 8.310 nan 0.000 0.468 381 E N 0.305 120.490 120.200 -0.024 0.000 2.393 381 E HA 0.726 5.076 4.350 0.000 0.000 0.273 381 E C -1.456 175.268 176.600 0.207 0.000 0.918 381 E CA -0.839 55.597 56.400 0.061 0.000 0.773 381 E CB 2.701 32.422 29.700 0.035 0.000 1.275 381 E HN 0.666 nan 8.360 nan 0.000 0.451 382 I N 1.302 121.975 120.570 0.172 0.000 2.692 382 I HA 0.475 4.645 4.170 0.000 0.000 0.293 382 I C -1.704 174.450 176.117 0.062 0.000 1.200 382 I CA -0.105 61.282 61.300 0.146 0.000 1.036 382 I CB 1.493 39.649 38.000 0.260 0.000 1.258 382 I HN 0.722 nan 8.210 nan 0.000 0.421 383 S N 4.419 120.082 115.700 -0.062 0.000 2.587 383 S HA 1.018 5.488 4.470 0.000 0.000 0.269 383 S C -0.702 173.709 174.600 -0.315 0.000 1.154 383 S CA -0.130 58.021 58.200 -0.081 0.000 0.824 383 S CB 1.799 65.025 63.200 0.044 0.000 1.118 383 S HN 1.332 nan 8.310 nan 0.000 0.462 384 G N 0.374 108.896 108.800 -0.464 0.000 2.320 384 G HA2 0.617 4.577 3.960 0.000 0.000 0.296 384 G HA3 0.617 4.577 3.960 0.000 0.000 0.296 384 G C -3.553 171.166 174.900 -0.302 0.000 1.306 384 G CA -0.530 44.129 45.100 -0.735 0.000 0.836 384 G HN 0.778 nan 8.290 nan 0.000 0.517 385 P HA 0.750 nan 4.420 nan 0.000 0.287 385 P C -1.402 175.718 177.300 -0.301 0.000 1.270 385 P CA -0.497 62.500 63.100 -0.171 0.000 0.844 385 P CB 1.552 33.362 31.700 0.184 0.000 1.068 386 F N -0.625 119.335 119.950 0.017 0.000 2.483 386 F HA 0.358 4.885 4.527 0.000 0.000 0.329 386 F C 1.365 177.183 175.800 0.031 0.000 1.064 386 F CA -0.680 57.345 58.000 0.041 0.000 0.986 386 F CB 1.465 40.525 39.000 0.099 0.000 1.218 386 F HN 0.167 nan 8.300 nan 0.000 0.484 387 S N -0.010 115.806 115.700 0.193 0.000 2.528 387 S HA 0.189 4.659 4.470 0.000 0.000 0.277 387 S C 0.901 175.542 174.600 0.069 0.000 1.297 387 S CA 0.106 58.368 58.200 0.103 0.000 1.052 387 S CB 0.536 63.776 63.200 0.067 0.000 0.917 387 S HN 0.850 nan 8.310 nan 0.000 0.492 388 T N 1.442 116.027 114.554 0.051 0.000 3.023 388 T HA 0.211 4.561 4.350 0.000 0.000 0.249 388 T C 0.237 174.940 174.700 0.005 0.000 1.050 388 T CA -0.100 62.009 62.100 0.015 0.000 1.088 388 T CB -0.205 68.679 68.868 0.026 0.000 0.946 388 T HN 0.615 nan 8.240 nan 0.000 0.480 389 E N 3.489 123.700 120.200 0.019 0.000 1.909 389 E HA 0.094 4.444 4.350 0.000 0.000 0.253 389 E C 0.243 176.845 176.600 0.003 0.000 1.268 389 E CA 0.681 57.088 56.400 0.012 0.000 0.999 389 E CB -0.073 29.639 29.700 0.020 0.000 1.072 389 E HN 0.873 nan 8.360 nan 0.000 0.428 390 D N -0.386 120.010 120.400 -0.008 0.000 1.502 390 D HA -0.091 4.549 4.640 0.000 0.000 0.842 390 D C -0.023 176.262 176.300 -0.025 0.000 0.381 390 D CA -0.008 53.982 54.000 -0.016 0.000 1.367 390 D CB 0.114 40.903 40.800 -0.020 0.000 0.980 390 D HN 0.112 nan 8.370 nan 0.000 0.382 391 V N 1.411 121.305 119.914 -0.033 0.000 2.808 391 V HA 0.769 4.889 4.120 0.000 0.000 0.308 391 V C 0.536 176.611 176.094 -0.031 0.000 1.099 391 V CA 0.102 62.379 62.300 -0.038 0.000 0.920 391 V CB 0.957 32.744 31.823 -0.060 0.000 1.014 391 V HN 0.971 nan 8.190 nan 0.000 0.425 392 A N 3.712 126.518 122.820 -0.023 0.000 5.055 392 A HA 0.177 4.497 4.320 0.000 0.000 0.228 392 A C 0.835 178.415 177.584 -0.007 0.000 2.448 392 A CA 1.108 53.137 52.037 -0.013 0.000 0.709 392 A CB -1.803 17.191 19.000 -0.011 0.000 0.854 392 A HN 2.046 nan 8.150 nan 0.000 0.303 393 S N -1.913 113.787 115.700 0.000 0.000 1.492 393 S HA -0.037 4.433 4.470 0.000 0.000 0.252 393 S C -0.208 174.399 174.600 0.010 0.000 0.575 393 S CA 1.216 59.419 58.200 0.005 0.000 0.913 393 S CB -0.935 62.266 63.200 0.001 0.000 0.734 393 S HN 2.366 nan 8.310 nan 0.000 0.488 394 N N -0.241 118.465 118.700 0.009 0.000 2.752 394 N HA 0.372 5.112 4.740 0.000 0.000 0.268 394 N C -0.580 174.939 175.510 0.015 0.000 1.190 394 N CA -0.009 53.050 53.050 0.015 0.000 0.897 394 N CB 0.621 39.116 38.487 0.013 0.000 1.515 394 N HN 0.318 nan 8.380 nan 0.000 0.567 395 c N 1.886 120.500 118.600 0.024 0.000 2.613 395 c HA 0.211 4.781 4.570 0.000 0.000 0.273 395 c C 0.773 174.885 174.090 0.037 0.000 1.304 395 c CA -0.408 55.938 56.329 0.028 0.000 1.702 395 c CB -1.727 40.812 42.510 0.048 0.000 1.792 395 c HN 0.559 nan 8.230 nan 0.000 0.588 396 V N 0.407 120.345 119.914 0.039 0.000 2.288 396 V HA 0.381 4.501 4.120 0.000 0.000 0.266 396 V C -2.096 174.019 176.094 0.034 0.000 1.048 396 V CA -2.105 60.225 62.300 0.050 0.000 0.842 396 V CB -0.265 31.596 31.823 0.064 0.000 1.064 396 V HN 0.132 nan 8.190 nan 0.000 0.472 397 P HA 0.295 nan 4.420 nan 0.000 0.266 397 P C 0.002 177.314 177.300 0.020 0.000 1.195 397 P CA 0.466 63.577 63.100 0.018 0.000 0.768 397 P CB 1.286 32.994 31.700 0.014 0.000 0.838 398 A N 0.000 122.825 122.820 0.008 0.000 2.254 398 A HA 0.000 4.320 4.320 0.000 0.000 0.244 398 A CA 0.000 52.038 52.037 0.001 0.000 0.836 398 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 398 A HN 0.000 nan 8.150 nan 0.000 0.486