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 1p2y_1_A DATA FIRST_RESID 10 DATA SEQUENCE NLAPLPPHVP EHLVFDFDMY NPSNLSAGVQ EAWAVLQESN VPDLVWTRCN DATA SEQUENCE GGHWIATRGQ LIREAYEDYR HFSSECPFIP REAGEAYDFI PTSMDPPEQR DATA SEQUENCE QFRALANQVV GMPVVDKLEN RIQELACSLI ESLRPQGQCN FTEDYAEPFP DATA SEQUENCE IRIFMLLAGL PEEDIPHLKY LTDQMTRPDG SMTFAEAKEA LYDYLIPIIE DATA SEQUENCE QRRQKPGTDA ISIVANGQVN GRPITSDEAK RMCGLLLVGG LDTVVNFLSF DATA SEQUENCE SMEFLAKSPE HRQELIERPE RIPAACEELL RRFSLVADGR ILTSDYEFHG DATA SEQUENCE VQLKKGDQIL LPQMLSGLDE RENACPMHVD FSRQKVSHTT FGHGSHLCLG DATA SEQUENCE QHLARREIIV TLKEWLTRIP DFSIAPGAQI QHKSGIVSGV QALPLVWDPA DATA SEQUENCE TTKAVHH 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.495 175.510 -0.025 0.000 1.280 10 N CA 0.000 53.035 53.050 -0.024 0.000 0.885 10 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 11 L N 1.069 122.280 121.223 -0.021 0.000 2.307 11 L HA 0.799 5.137 4.340 -0.003 0.000 0.282 11 L C 0.557 177.428 176.870 0.003 0.000 1.051 11 L CA -1.085 53.745 54.840 -0.017 0.000 0.804 11 L CB 1.397 43.446 42.059 -0.017 0.000 1.197 11 L HN 0.721 nan 8.230 nan 0.000 0.431 12 A N 4.522 127.351 122.820 0.015 0.000 2.354 12 A HA 0.609 4.928 4.320 -0.003 0.000 0.269 12 A C -2.203 175.420 177.584 0.066 0.000 1.109 12 A CA -1.352 50.711 52.037 0.045 0.000 0.800 12 A CB -0.180 18.858 19.000 0.064 0.000 1.045 12 A HN 0.506 nan 8.150 nan 0.000 0.489 13 P HA 0.073 nan 4.420 nan 0.000 0.268 13 P C -0.398 176.923 177.300 0.036 0.000 1.204 13 P CA -0.203 62.917 63.100 0.033 0.000 0.768 13 P CB 0.440 32.151 31.700 0.020 0.000 0.842 14 L N 6.862 128.081 121.223 -0.007 0.000 2.513 14 L HA 0.149 4.487 4.340 -0.003 0.000 0.272 14 L C -1.963 174.789 176.870 -0.196 0.000 1.187 14 L CA -1.100 53.673 54.840 -0.112 0.000 0.895 14 L CB -0.843 41.127 42.059 -0.149 0.000 1.147 14 L HN 0.317 nan 8.230 nan 0.000 0.483 15 P HA 0.139 nan 4.420 nan 0.000 0.269 15 P C -2.069 175.061 177.300 -0.284 0.000 1.209 15 P CA -0.892 62.023 63.100 -0.307 0.000 0.776 15 P CB 0.232 31.605 31.700 -0.546 0.000 0.876 16 P HA -0.227 nan 4.420 nan 0.000 0.217 16 P C 1.088 178.380 177.300 -0.013 0.000 1.151 16 P CA 1.561 64.647 63.100 -0.023 0.000 0.849 16 P CB -0.354 31.373 31.700 0.045 0.000 0.787 17 H N -2.402 116.603 119.070 -0.108 0.000 2.539 17 H HA 0.152 4.706 4.556 -0.003 0.000 0.267 17 H C 0.013 175.294 175.328 -0.078 0.000 0.982 17 H CA 0.124 56.136 56.048 -0.060 0.000 1.146 17 H CB -0.777 28.984 29.762 -0.002 0.000 1.382 17 H HN -0.065 nan 8.280 nan 0.000 0.577 18 V N 4.122 123.693 119.914 -0.571 0.000 2.406 18 V HA 0.209 4.328 4.120 -0.003 0.000 0.272 18 V C -2.103 173.808 176.094 -0.304 0.000 1.043 18 V CA -1.617 60.340 62.300 -0.572 0.000 0.915 18 V CB 1.271 32.395 31.823 -1.165 0.000 0.988 18 V HN 0.205 nan 8.190 nan 0.000 0.466 19 P HA 0.190 nan 4.420 nan 0.000 0.282 19 P C 0.821 177.996 177.300 -0.209 0.000 1.262 19 P CA -0.436 62.567 63.100 -0.161 0.000 0.773 19 P CB 0.678 32.230 31.700 -0.247 0.000 0.879 20 E N 3.402 123.558 120.200 -0.073 0.000 2.219 20 E HA -0.274 4.075 4.350 -0.003 0.000 0.198 20 E C 1.265 177.873 176.600 0.013 0.000 0.998 20 E CA 1.689 58.072 56.400 -0.029 0.000 0.818 20 E CB -1.071 28.637 29.700 0.014 0.000 0.741 20 E HN 0.678 nan 8.360 nan 0.000 0.477 21 H N 0.383 119.475 119.070 0.037 0.000 2.559 21 H HA 0.129 4.684 4.556 -0.003 0.000 0.273 21 H C 1.572 176.958 175.328 0.095 0.000 1.000 21 H CA 0.412 56.493 56.048 0.055 0.000 1.195 21 H CB -0.259 29.531 29.762 0.046 0.000 1.368 21 H HN 0.173 nan 8.280 nan 0.000 0.592 22 L N 1.291 122.408 121.223 -0.176 0.000 2.667 22 L HA 0.206 4.544 4.340 -0.003 0.000 0.232 22 L C 0.122 177.071 176.870 0.131 0.000 1.138 22 L CA -0.267 54.580 54.840 0.011 0.000 0.921 22 L CB 0.871 42.951 42.059 0.035 0.000 1.180 22 L HN -0.032 nan 8.230 nan 0.000 0.487 23 V N 0.920 120.892 119.914 0.097 0.000 2.427 23 V HA 0.074 4.192 4.120 -0.003 0.000 0.268 23 V C -0.573 175.625 176.094 0.173 0.000 1.046 23 V CA 0.228 62.611 62.300 0.140 0.000 0.970 23 V CB 0.837 32.708 31.823 0.080 0.000 1.001 23 V HN 0.118 nan 8.190 nan 0.000 0.476 24 F N 3.974 123.939 119.950 0.025 0.000 2.716 24 F HA 0.399 4.925 4.527 -0.003 0.000 0.354 24 F C 0.382 176.175 175.800 -0.011 0.000 1.168 24 F CA -0.859 57.150 58.000 0.014 0.000 1.045 24 F CB 1.201 40.213 39.000 0.020 0.000 1.311 24 F HN 0.483 nan 8.300 nan 0.000 0.477 25 D N 6.223 126.660 120.400 0.061 0.000 2.736 25 D HA -0.061 4.578 4.640 -0.003 0.000 0.228 25 D C -0.218 176.152 176.300 0.117 0.000 1.077 25 D CA 0.609 54.627 54.000 0.029 0.000 1.096 25 D CB -0.468 40.292 40.800 -0.066 0.000 1.138 25 D HN 0.259 nan 8.370 nan 0.000 0.461 26 F N 1.576 121.596 119.950 0.117 0.000 2.427 26 F HA 0.143 4.668 4.527 -0.003 0.000 0.352 26 F C 0.439 176.163 175.800 -0.127 0.000 1.100 26 F CA -0.649 57.365 58.000 0.023 0.000 1.191 26 F CB 0.879 39.836 39.000 -0.071 0.000 1.128 26 F HN -0.146 nan 8.300 nan 0.000 0.533 27 D N 7.110 127.046 120.400 -0.773 0.000 2.460 27 D HA 0.117 4.756 4.640 -0.003 0.000 0.232 27 D C 0.863 176.672 176.300 -0.817 0.000 1.079 27 D CA -0.468 53.213 54.000 -0.530 0.000 0.864 27 D CB 1.014 41.628 40.800 -0.310 0.000 1.048 27 D HN 0.741 nan 8.370 nan 0.000 0.523 28 M N 2.065 121.345 119.600 -0.533 0.000 2.279 28 M HA -0.117 4.362 4.480 -0.003 0.000 0.264 28 M C 0.378 176.463 176.300 -0.357 0.000 1.062 28 M CA 1.294 56.303 55.300 -0.486 0.000 1.099 28 M CB -0.281 32.193 32.600 -0.209 0.000 1.394 28 M HN 0.224 nan 8.290 nan 0.000 0.426 29 Y N 0.591 120.832 120.300 -0.098 0.000 2.511 29 Y HA 0.233 4.781 4.550 -0.003 0.000 0.279 29 Y C 0.809 176.671 175.900 -0.062 0.000 1.157 29 Y CA 0.248 58.328 58.100 -0.034 0.000 1.300 29 Y CB 0.347 38.789 38.460 -0.029 0.000 1.052 29 Y HN 0.471 nan 8.280 nan 0.000 0.529 30 N N 0.675 119.342 118.700 -0.056 0.000 2.725 30 N HA 0.077 4.816 4.740 -0.003 0.000 0.225 30 N C -3.225 172.153 175.510 -0.221 0.000 1.465 30 N CA -0.977 52.026 53.050 -0.079 0.000 0.830 30 N CB 0.816 39.284 38.487 -0.031 0.000 1.460 30 N HN -0.157 nan 8.380 nan 0.000 0.538 31 P HA -0.018 nan 4.420 nan 0.000 0.264 31 P C 1.114 178.295 177.300 -0.199 0.000 1.183 31 P CA 0.218 63.019 63.100 -0.498 0.000 0.763 31 P CB 1.189 32.603 31.700 -0.476 0.000 0.807 32 S N 2.382 117.986 115.700 -0.159 0.000 2.383 32 S HA -0.231 4.237 4.470 -0.003 0.000 0.229 32 S C 1.324 175.922 174.600 -0.003 0.000 1.030 32 S CA 1.492 59.658 58.200 -0.058 0.000 1.002 32 S CB -0.932 62.247 63.200 -0.035 0.000 0.829 32 S HN 0.517 nan 8.310 nan 0.000 0.467 33 N N 0.734 119.456 118.700 0.036 0.000 2.389 33 N HA 0.198 4.936 4.740 -0.003 0.000 0.237 33 N C 0.901 176.455 175.510 0.074 0.000 1.148 33 N CA -0.167 52.921 53.050 0.063 0.000 0.854 33 N CB -0.312 38.233 38.487 0.097 0.000 1.115 33 N HN 0.311 nan 8.380 nan 0.000 0.492 34 L N 0.521 121.779 121.223 0.058 0.000 2.013 34 L HA -0.186 4.153 4.340 -0.003 0.000 0.212 34 L C 2.216 179.130 176.870 0.073 0.000 1.073 34 L CA 2.107 57.001 54.840 0.089 0.000 0.753 34 L CB -1.345 40.758 42.059 0.073 0.000 0.890 34 L HN 0.405 nan 8.230 nan 0.000 0.432 35 S N -0.715 115.009 115.700 0.040 0.000 2.420 35 S HA -0.165 4.304 4.470 -0.003 0.000 0.237 35 S C 1.965 176.563 174.600 -0.004 0.000 1.023 35 S CA 0.899 59.108 58.200 0.013 0.000 0.991 35 S CB -0.999 62.209 63.200 0.013 0.000 0.792 35 S HN 0.519 nan 8.310 nan 0.000 0.488 36 A N 1.181 124.015 122.820 0.023 0.000 2.206 36 A HA 0.535 4.853 4.320 -0.003 0.000 0.211 36 A C 1.212 178.808 177.584 0.020 0.000 1.158 36 A CA 0.466 52.518 52.037 0.025 0.000 0.761 36 A CB -0.962 18.068 19.000 0.050 0.000 0.801 36 A HN 1.691 nan 8.150 nan 0.000 0.473 37 G N -2.379 106.424 108.800 0.005 0.000 2.841 37 G HA2 0.103 4.062 3.960 -0.003 0.000 0.684 37 G HA3 0.103 4.062 3.960 -0.003 0.000 0.684 37 G C 0.352 175.404 174.900 0.254 0.000 1.273 37 G CA -0.173 44.943 45.100 0.027 0.000 0.811 37 G HN 0.815 nan 8.290 nan 0.000 0.631 38 V N 1.732 121.959 119.914 0.522 0.000 2.332 38 V HA -0.204 3.914 4.120 -0.003 0.000 0.248 38 V C 2.729 179.039 176.094 0.360 0.000 1.055 38 V CA 3.381 65.948 62.300 0.445 0.000 1.038 38 V CB -0.311 31.785 31.823 0.454 0.000 0.651 38 V HN 0.819 nan 8.190 nan 0.000 0.450 39 Q N -0.138 119.757 119.800 0.158 0.000 2.124 39 Q HA -0.211 4.127 4.340 -0.003 0.000 0.202 39 Q C 2.080 178.164 176.000 0.139 0.000 0.977 39 Q CA 2.129 57.956 55.803 0.040 0.000 0.850 39 Q CB -0.312 28.356 28.738 -0.116 0.000 0.901 39 Q HN 0.704 nan 8.270 nan 0.000 0.429 40 E N 0.211 120.497 120.200 0.144 0.000 2.077 40 E HA -0.143 4.205 4.350 -0.003 0.000 0.193 40 E C 1.834 178.540 176.600 0.176 0.000 0.989 40 E CA 1.237 57.713 56.400 0.126 0.000 0.800 40 E CB -0.401 29.361 29.700 0.104 0.000 0.746 40 E HN 0.405 nan 8.360 nan 0.000 0.452 41 A N 0.051 123.018 122.820 0.245 0.000 1.877 41 A HA -0.181 4.137 4.320 -0.003 0.000 0.216 41 A C 1.808 179.586 177.584 0.324 0.000 1.186 41 A CA 1.449 53.642 52.037 0.260 0.000 0.620 41 A CB -1.043 18.110 19.000 0.255 0.000 0.822 41 A HN 0.378 nan 8.150 nan 0.000 0.443 42 W N -0.408 120.994 121.300 0.171 0.000 2.436 42 W HA 0.131 4.790 4.660 -0.002 0.000 0.284 42 W C 2.628 179.073 176.519 -0.123 0.000 1.225 42 W CA 0.983 58.349 57.345 0.035 0.000 1.271 42 W CB -0.310 29.149 29.460 -0.002 0.000 1.114 42 W HN 0.373 nan 8.180 nan 0.000 0.559 43 A N 0.440 123.353 122.820 0.155 0.000 2.125 43 A HA -0.127 4.191 4.320 -0.003 0.000 0.219 43 A C 2.032 179.613 177.584 -0.006 0.000 1.156 43 A CA 1.818 53.879 52.037 0.039 0.000 0.671 43 A CB -1.238 17.782 19.000 0.034 0.000 0.794 43 A HN 0.272 nan 8.150 nan 0.000 0.459 44 V N -2.019 117.911 119.914 0.025 0.000 2.688 44 V HA -0.174 3.944 4.120 -0.003 0.000 0.256 44 V C 1.900 177.932 176.094 -0.105 0.000 1.084 44 V CA 1.937 64.259 62.300 0.038 0.000 1.103 44 V CB -0.930 30.996 31.823 0.170 0.000 0.688 44 V HN 0.457 nan 8.190 nan 0.000 0.480 45 L N -0.221 120.820 121.223 -0.303 0.000 2.622 45 L HA 0.043 4.381 4.340 -0.003 0.000 0.233 45 L C 2.315 179.010 176.870 -0.291 0.000 1.156 45 L CA 1.005 55.527 54.840 -0.530 0.000 0.866 45 L CB -0.412 41.247 42.059 -0.666 0.000 0.980 45 L HN 0.458 nan 8.230 nan 0.000 0.448 46 Q N -0.865 118.841 119.800 -0.157 0.000 2.171 46 Q HA 0.153 4.491 4.340 -0.003 0.000 0.218 46 Q C -0.130 175.842 176.000 -0.047 0.000 0.822 46 Q CA -0.185 55.561 55.803 -0.095 0.000 0.987 46 Q CB 0.834 29.527 28.738 -0.075 0.000 1.144 46 Q HN 0.452 nan 8.270 nan 0.000 0.494 47 E N 0.983 121.168 120.200 -0.025 0.000 2.404 47 E HA -0.033 4.315 4.350 -0.003 0.000 0.261 47 E C 0.997 177.605 176.600 0.014 0.000 1.074 47 E CA 0.350 56.758 56.400 0.013 0.000 0.917 47 E CB 0.868 30.599 29.700 0.051 0.000 0.965 47 E HN 0.189 nan 8.360 nan 0.000 0.433 48 S N 3.005 118.715 115.700 0.017 0.000 2.393 48 S HA -0.331 4.137 4.470 -0.003 0.000 0.234 48 S C 1.459 176.074 174.600 0.026 0.000 1.064 48 S CA 2.030 60.240 58.200 0.016 0.000 1.088 48 S CB -0.479 62.731 63.200 0.015 0.000 0.939 48 S HN 0.745 nan 8.310 nan 0.000 0.448 49 N N 2.067 120.794 118.700 0.045 0.000 2.459 49 N HA -0.022 4.716 4.740 -0.003 0.000 0.181 49 N C 0.334 175.892 175.510 0.080 0.000 1.046 49 N CA 0.700 53.787 53.050 0.061 0.000 0.904 49 N CB -0.944 37.586 38.487 0.072 0.000 0.964 49 N HN 0.454 nan 8.380 nan 0.000 0.444 50 V N 2.449 122.407 119.914 0.073 0.000 2.555 50 V HA 0.225 4.344 4.120 -0.003 0.000 0.286 50 V C -1.826 174.282 176.094 0.024 0.000 1.044 50 V CA -1.261 61.077 62.300 0.063 0.000 1.026 50 V CB 0.489 32.291 31.823 -0.035 0.000 0.981 50 V HN 0.112 nan 8.190 nan 0.000 0.480 51 P HA 0.176 nan 4.420 nan 0.000 0.273 51 P C 0.295 177.588 177.300 -0.011 0.000 1.250 51 P CA -0.361 62.762 63.100 0.038 0.000 0.793 51 P CB 0.570 32.323 31.700 0.089 0.000 1.011 52 D N -0.521 119.863 120.400 -0.028 0.000 2.224 52 D HA 0.006 4.644 4.640 -0.003 0.000 0.205 52 D C 0.408 176.665 176.300 -0.072 0.000 0.965 52 D CA 1.249 55.203 54.000 -0.077 0.000 0.852 52 D CB 0.101 40.828 40.800 -0.122 0.000 0.947 52 D HN 0.153 nan 8.370 nan 0.000 0.494 53 L N 1.142 122.356 121.223 -0.015 0.000 2.441 53 L HA 0.307 4.645 4.340 -0.003 0.000 0.270 53 L C -0.759 176.235 176.870 0.207 0.000 0.973 53 L CA -0.689 54.186 54.840 0.059 0.000 0.842 53 L CB 2.006 44.055 42.059 -0.017 0.000 1.239 53 L HN -0.226 nan 8.230 nan 0.000 0.406 54 V N 1.051 121.130 119.914 0.275 0.000 3.158 54 V HA 0.667 4.785 4.120 -0.003 0.000 0.315 54 V C -1.300 175.070 176.094 0.460 0.000 1.148 54 V CA -0.725 61.774 62.300 0.331 0.000 1.042 54 V CB 2.464 34.375 31.823 0.146 0.000 1.101 54 V HN 0.844 nan 8.190 nan 0.000 0.448 55 W N 1.398 122.712 121.300 0.023 0.000 2.739 55 W HA 0.676 5.335 4.660 -0.003 0.000 0.331 55 W C -1.199 175.190 176.519 -0.216 0.000 1.049 55 W CA -0.256 56.904 57.345 -0.308 0.000 1.234 55 W CB 2.034 31.041 29.460 -0.756 0.000 1.404 55 W HN 0.870 nan 8.180 nan 0.000 0.477 56 T N 4.517 118.566 114.554 -0.842 0.000 2.888 56 T HA 0.411 4.759 4.350 -0.003 0.000 0.284 56 T C 0.740 174.936 174.700 -0.840 0.000 1.017 56 T CA -0.400 61.344 62.100 -0.593 0.000 1.022 56 T CB 1.347 69.922 68.868 -0.488 0.000 1.013 56 T HN 0.609 nan 8.240 nan 0.000 0.465 57 R N 1.373 121.671 120.500 -0.338 0.000 2.317 57 R HA 0.270 4.609 4.340 -0.003 0.000 0.208 57 R C 0.397 176.591 176.300 -0.176 0.000 0.914 57 R CA -0.128 55.867 56.100 -0.175 0.000 1.060 57 R CB -0.147 30.160 30.300 0.012 0.000 1.015 57 R HN 0.518 nan 8.270 nan 0.000 0.498 58 C N 1.381 120.550 119.300 -0.218 0.000 2.604 58 C HA 0.161 4.620 4.460 -0.003 0.000 0.396 58 C C 0.702 175.640 174.990 -0.086 0.000 1.282 58 C CA -0.630 58.311 59.018 -0.128 0.000 2.292 58 C CB 0.094 27.764 27.740 -0.116 0.000 2.633 58 C HN 0.704 nan 8.230 nan 0.000 0.620 59 N N 0.639 119.338 118.700 -0.002 0.000 2.735 59 N HA -0.140 4.598 4.740 -0.003 0.000 0.248 59 N C 0.743 176.286 175.510 0.055 0.000 1.083 59 N CA 0.923 54.012 53.050 0.065 0.000 0.703 59 N CB -1.233 37.367 38.487 0.188 0.000 1.005 59 N HN 1.419 nan 8.380 nan 0.000 0.550 60 G N -1.811 106.994 108.800 0.008 0.000 2.217 60 G HA2 0.118 4.076 3.960 -0.003 0.000 0.246 60 G HA3 0.118 4.076 3.960 -0.003 0.000 0.246 60 G C 0.559 175.450 174.900 -0.016 0.000 0.990 60 G CA 0.351 45.462 45.100 0.020 0.000 0.627 60 G HN 1.627 nan 8.290 nan 0.000 0.522 61 G N -0.639 108.050 108.800 -0.185 0.000 3.190 61 G HA2 0.559 4.518 3.960 -0.003 0.000 0.686 61 G HA3 0.559 4.518 3.960 -0.003 0.000 0.686 61 G C -0.536 173.835 174.900 -0.883 0.000 1.033 61 G CA 0.627 45.372 45.100 -0.591 0.000 0.797 61 G HN 2.871 nan 8.290 nan 0.000 0.567 62 H N -1.555 116.555 119.070 -1.600 0.000 3.024 62 H HA 0.634 5.188 4.556 -0.003 0.000 0.324 62 H C -0.482 174.340 175.328 -0.844 0.000 1.347 62 H CA -1.597 53.844 56.048 -1.011 0.000 1.182 62 H CB 0.009 29.568 29.762 -0.339 0.000 1.889 62 H HN 0.668 nan 8.280 nan 0.000 0.528 63 W N 1.083 122.411 121.300 0.047 0.000 2.086 63 W HA 0.601 5.259 4.660 -0.003 0.000 0.355 63 W C -0.121 176.503 176.519 0.176 0.000 1.313 63 W CA -0.500 56.958 57.345 0.189 0.000 1.358 63 W CB 0.712 30.354 29.460 0.303 0.000 1.166 63 W HN 0.472 nan 8.180 nan 0.000 0.630 64 I N 2.157 122.963 120.570 0.393 0.000 2.563 64 I HA 0.275 4.443 4.170 -0.003 0.000 0.285 64 I C -0.445 175.733 176.117 0.101 0.000 1.123 64 I CA -1.036 60.379 61.300 0.192 0.000 1.059 64 I CB 1.127 39.160 38.000 0.056 0.000 1.229 64 I HN 0.430 nan 8.210 nan 0.000 0.442 65 A N 3.362 126.209 122.820 0.045 0.000 2.366 65 A HA 0.505 4.823 4.320 -0.003 0.000 0.272 65 A C 1.027 178.577 177.584 -0.057 0.000 1.135 65 A CA 0.089 52.113 52.037 -0.021 0.000 0.804 65 A CB 0.279 19.243 19.000 -0.060 0.000 1.064 65 A HN 0.849 nan 8.150 nan 0.000 0.499 66 T N -0.224 114.277 114.554 -0.088 0.000 3.001 66 T HA 0.230 4.578 4.350 -0.003 0.000 0.251 66 T C 0.641 175.282 174.700 -0.098 0.000 1.040 66 T CA -0.096 61.935 62.100 -0.116 0.000 0.985 66 T CB 0.100 68.871 68.868 -0.162 0.000 1.011 66 T HN 0.532 nan 8.240 nan 0.000 0.509 67 R N 0.406 120.849 120.500 -0.095 0.000 2.778 67 R HA 0.619 4.958 4.340 -0.003 0.000 0.277 67 R C 1.576 177.830 176.300 -0.076 0.000 0.977 67 R CA -0.340 55.709 56.100 -0.085 0.000 0.950 67 R CB 0.898 31.143 30.300 -0.091 0.000 1.165 67 R HN 0.214 nan 8.270 nan 0.000 0.474 68 G N 0.794 109.554 108.800 -0.066 0.000 2.442 68 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.219 68 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.219 68 G C 1.062 175.927 174.900 -0.058 0.000 1.141 68 G CA 0.731 45.793 45.100 -0.064 0.000 0.763 68 G HN 0.640 nan 8.290 nan 0.000 0.554 69 Q N -0.472 119.297 119.800 -0.053 0.000 2.050 69 Q HA -0.064 4.274 4.340 -0.003 0.000 0.202 69 Q C 2.486 178.468 176.000 -0.030 0.000 0.980 69 Q CA 0.876 56.663 55.803 -0.027 0.000 0.840 69 Q CB -0.177 28.552 28.738 -0.014 0.000 0.898 69 Q HN 0.357 nan 8.270 nan 0.000 0.424 70 L N 0.621 121.774 121.223 -0.117 0.000 2.027 70 L HA -0.161 4.177 4.340 -0.003 0.000 0.206 70 L C 2.461 179.312 176.870 -0.031 0.000 1.074 70 L CA 1.388 56.138 54.840 -0.150 0.000 0.745 70 L CB -0.995 40.910 42.059 -0.257 0.000 0.898 70 L HN 0.385 nan 8.230 nan 0.000 0.433 71 I N -0.444 120.094 120.570 -0.054 0.000 2.208 71 I HA -0.316 3.853 4.170 -0.003 0.000 0.245 71 I C 2.737 178.898 176.117 0.074 0.000 1.097 71 I CA 1.196 62.474 61.300 -0.037 0.000 1.363 71 I CB -0.287 37.724 38.000 0.018 0.000 1.051 71 I HN 0.256 nan 8.210 nan 0.000 0.413 72 R N 0.401 120.940 120.500 0.066 0.000 2.090 72 R HA -0.130 4.208 4.340 -0.003 0.000 0.228 72 R C 2.202 178.680 176.300 0.297 0.000 1.110 72 R CA 1.128 57.307 56.100 0.133 0.000 0.973 72 R CB -0.233 30.001 30.300 -0.109 0.000 0.869 72 R HN 0.407 nan 8.270 nan 0.000 0.440 73 E N 0.639 120.961 120.200 0.203 0.000 2.017 73 E HA -0.193 4.155 4.350 -0.003 0.000 0.193 73 E C 2.090 178.799 176.600 0.181 0.000 0.997 73 E CA 1.292 57.849 56.400 0.262 0.000 0.804 73 E CB -0.101 29.833 29.700 0.391 0.000 0.757 73 E HN 0.350 nan 8.360 nan 0.000 0.448 74 A N 0.365 123.132 122.820 -0.089 0.000 1.917 74 A HA -0.221 4.098 4.320 -0.003 0.000 0.219 74 A C 1.923 179.377 177.584 -0.217 0.000 1.182 74 A CA 1.541 53.195 52.037 -0.639 0.000 0.633 74 A CB -0.930 17.278 19.000 -1.321 0.000 0.819 74 A HN 0.341 nan 8.150 nan 0.000 0.448 75 Y N 0.219 120.533 120.300 0.023 0.000 2.403 75 Y HA -0.109 4.440 4.550 -0.002 0.000 0.291 75 Y C 2.382 178.393 175.900 0.186 0.000 1.143 75 Y CA 1.393 59.576 58.100 0.138 0.000 1.257 75 Y CB -0.260 38.316 38.460 0.193 0.000 0.984 75 Y HN 0.500 nan 8.280 nan 0.000 0.550 76 E N -0.910 119.481 120.200 0.319 0.000 2.122 76 E HA -0.111 4.238 4.350 -0.003 0.000 0.190 76 E C 0.375 177.105 176.600 0.216 0.000 0.977 76 E CA 0.617 57.157 56.400 0.233 0.000 0.820 76 E CB 0.085 29.898 29.700 0.189 0.000 0.770 76 E HN 0.114 nan 8.360 nan 0.000 0.462 77 D N 0.346 120.882 120.400 0.227 0.000 2.517 77 D HA -0.027 4.611 4.640 -0.003 0.000 0.220 77 D C 0.328 176.735 176.300 0.178 0.000 1.158 77 D CA -0.305 53.782 54.000 0.146 0.000 0.992 77 D CB -0.058 40.914 40.800 0.286 0.000 1.058 77 D HN 0.185 nan 8.370 nan 0.000 0.516 78 Y N 1.390 121.777 120.300 0.144 0.000 2.561 78 Y HA 0.136 4.685 4.550 -0.002 0.000 0.291 78 Y C 1.782 177.684 175.900 0.005 0.000 1.141 78 Y CA 0.221 58.391 58.100 0.117 0.000 1.303 78 Y CB -0.292 38.236 38.460 0.114 0.000 1.015 78 Y HN 0.082 nan 8.280 nan 0.000 0.547 79 R N -0.149 120.166 120.500 -0.309 0.000 2.073 79 R HA -0.057 4.281 4.340 -0.003 0.000 0.229 79 R C 1.480 177.505 176.300 -0.459 0.000 1.120 79 R CA 1.879 57.763 56.100 -0.360 0.000 0.967 79 R CB -0.451 29.520 30.300 -0.549 0.000 0.862 79 R HN 0.513 nan 8.270 nan 0.000 0.436 80 H N -1.558 117.243 119.070 -0.447 0.000 2.497 80 H HA 0.105 4.660 4.556 -0.003 0.000 0.282 80 H C -0.283 174.572 175.328 -0.788 0.000 1.003 80 H CA 0.425 56.011 56.048 -0.770 0.000 1.307 80 H CB 0.422 29.378 29.762 -1.344 0.000 1.437 80 H HN -0.025 nan 8.280 nan 0.000 0.544 81 F N 0.720 120.661 119.950 -0.015 0.000 2.359 81 F HA 0.309 4.834 4.527 -0.003 0.000 0.369 81 F C 0.162 175.991 175.800 0.048 0.000 1.084 81 F CA -0.804 57.190 58.000 -0.010 0.000 1.096 81 F CB 1.276 40.230 39.000 -0.076 0.000 1.335 81 F HN -0.139 nan 8.300 nan 0.000 0.457 82 S N 1.005 116.801 115.700 0.161 0.000 2.562 82 S HA 0.265 4.733 4.470 -0.003 0.000 0.275 82 S C 0.999 175.668 174.600 0.115 0.000 1.281 82 S CA -0.492 57.793 58.200 0.141 0.000 1.045 82 S CB 1.048 64.298 63.200 0.084 0.000 0.962 82 S HN 0.532 nan 8.310 nan 0.000 0.503 83 S N 3.172 118.937 115.700 0.109 0.000 2.650 83 S HA 0.068 4.536 4.470 -0.003 0.000 0.219 83 S C 1.445 176.041 174.600 -0.005 0.000 0.960 83 S CA -0.127 58.085 58.200 0.019 0.000 0.925 83 S CB -0.154 63.013 63.200 -0.055 0.000 0.775 83 S HN 0.834 nan 8.310 nan 0.000 0.525 84 E N 0.054 120.268 120.200 0.023 0.000 2.268 84 E HA -0.102 4.246 4.350 -0.003 0.000 0.195 84 E C 0.325 176.913 176.600 -0.021 0.000 0.995 84 E CA 0.570 56.975 56.400 0.008 0.000 0.836 84 E CB 0.146 29.860 29.700 0.023 0.000 0.763 84 E HN 0.408 nan 8.360 nan 0.000 0.491 85 C N 1.038 120.316 119.300 -0.037 0.000 3.493 85 C HA 0.351 4.809 4.460 -0.003 0.000 0.228 85 C C -2.093 172.833 174.990 -0.106 0.000 1.227 85 C CA -1.337 57.639 59.018 -0.070 0.000 1.291 85 C CB 0.639 28.369 27.740 -0.017 0.000 1.820 85 C HN 0.170 nan 8.230 nan 0.000 0.547 86 P HA 0.120 nan 4.420 nan 0.000 0.249 86 P C 0.117 177.320 177.300 -0.162 0.000 1.229 86 P CA 0.498 63.440 63.100 -0.264 0.000 0.788 86 P CB 0.017 31.467 31.700 -0.418 0.000 1.072 87 F N 0.006 119.807 119.950 -0.249 0.000 2.507 87 F HA 0.446 4.971 4.527 -0.003 0.000 0.327 87 F C 0.765 176.451 175.800 -0.190 0.000 1.068 87 F CA -1.699 56.138 58.000 -0.273 0.000 0.965 87 F CB 1.725 40.451 39.000 -0.457 0.000 1.192 87 F HN -0.361 nan 8.300 nan 0.000 0.476 88 I N 3.563 124.170 120.570 0.062 0.000 2.377 88 I HA 0.302 4.470 4.170 -0.003 0.000 0.293 88 I C -2.077 174.128 176.117 0.147 0.000 0.987 88 I CA -2.686 58.619 61.300 0.008 0.000 1.185 88 I CB 1.167 39.069 38.000 -0.162 0.000 1.341 88 I HN 0.254 nan 8.210 nan 0.000 0.455 89 P HA 0.272 nan 4.420 nan 0.000 0.279 89 P C 0.711 178.025 177.300 0.022 0.000 1.282 89 P CA -0.524 62.613 63.100 0.060 0.000 0.788 89 P CB 1.361 33.087 31.700 0.044 0.000 1.139 90 R N 0.570 121.087 120.500 0.029 0.000 2.083 90 R HA -0.173 4.165 4.340 -0.003 0.000 0.237 90 R C 2.199 178.500 176.300 0.000 0.000 1.137 90 R CA 2.067 58.179 56.100 0.021 0.000 0.951 90 R CB -0.403 29.924 30.300 0.045 0.000 0.851 90 R HN 0.546 nan 8.270 nan 0.000 0.434 91 E N 0.310 120.516 120.200 0.009 0.000 2.118 91 E HA -0.211 4.137 4.350 -0.003 0.000 0.195 91 E C 1.725 178.314 176.600 -0.018 0.000 0.992 91 E CA 1.470 57.877 56.400 0.012 0.000 0.804 91 E CB -0.360 29.360 29.700 0.033 0.000 0.741 91 E HN 0.459 nan 8.360 nan 0.000 0.458 92 A N 1.891 124.668 122.820 -0.072 0.000 1.873 92 A HA 0.037 4.355 4.320 -0.003 0.000 0.215 92 A C 2.606 179.918 177.584 -0.453 0.000 1.186 92 A CA 1.742 53.586 52.037 -0.322 0.000 0.616 92 A CB -1.251 17.551 19.000 -0.331 0.000 0.823 92 A HN 0.418 nan 8.150 nan 0.000 0.442 93 G N -0.436 108.228 108.800 -0.226 0.000 2.418 93 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.217 93 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.217 93 G C 1.432 176.248 174.900 -0.139 0.000 1.158 93 G CA 1.031 46.003 45.100 -0.212 0.000 0.771 93 G HN 0.646 nan 8.290 nan 0.000 0.545 94 E N 0.349 120.504 120.200 -0.075 0.000 2.106 94 E HA -0.003 4.345 4.350 -0.003 0.000 0.192 94 E C 2.808 179.400 176.600 -0.013 0.000 0.984 94 E CA 0.750 57.134 56.400 -0.027 0.000 0.806 94 E CB -0.118 29.582 29.700 0.000 0.000 0.750 94 E HN 0.431 nan 8.360 nan 0.000 0.458 95 A N 0.483 123.296 122.820 -0.013 0.000 2.067 95 A HA -0.081 4.237 4.320 -0.003 0.000 0.217 95 A C 0.708 178.331 177.584 0.064 0.000 1.156 95 A CA 0.018 52.089 52.037 0.057 0.000 0.683 95 A CB -0.335 18.754 19.000 0.148 0.000 0.808 95 A HN 0.315 nan 8.150 nan 0.000 0.455 96 Y N 2.061 122.227 120.300 -0.223 0.000 2.569 96 Y HA 0.217 4.765 4.550 -0.003 0.000 0.332 96 Y C 0.252 176.031 175.900 -0.201 0.000 1.120 96 Y CA 0.172 58.096 58.100 -0.293 0.000 1.416 96 Y CB 0.599 38.704 38.460 -0.592 0.000 1.210 96 Y HN 0.437 nan 8.280 nan 0.000 0.528 97 D N 4.566 124.655 120.400 -0.519 0.000 2.636 97 D HA 0.018 4.657 4.640 -0.003 0.000 0.270 97 D C -0.626 175.533 176.300 -0.233 0.000 1.430 97 D CA -0.314 53.510 54.000 -0.293 0.000 0.796 97 D CB -0.732 40.036 40.800 -0.054 0.000 1.117 97 D HN 0.152 nan 8.370 nan 0.000 0.480 98 F N 1.229 120.773 119.950 -0.677 0.000 2.539 98 F HA 0.316 4.842 4.527 -0.002 0.000 0.340 98 F C 1.218 176.845 175.800 -0.288 0.000 1.185 98 F CA -0.793 56.967 58.000 -0.400 0.000 1.333 98 F CB 0.375 39.128 39.000 -0.412 0.000 1.152 98 F HN -0.097 nan 8.300 nan 0.000 0.602 99 I N 3.566 124.126 120.570 -0.016 0.000 2.474 99 I HA 0.227 4.396 4.170 -0.003 0.000 0.294 99 I C -1.888 174.199 176.117 -0.051 0.000 1.005 99 I CA -1.693 59.519 61.300 -0.148 0.000 1.113 99 I CB 2.462 40.199 38.000 -0.439 0.000 1.289 99 I HN 0.330 nan 8.210 nan 0.000 0.436 100 P HA 0.108 nan 4.420 nan 0.000 0.262 100 P C 1.004 178.436 177.300 0.219 0.000 1.304 100 P CA 0.167 63.318 63.100 0.085 0.000 0.859 100 P CB 0.224 32.017 31.700 0.155 0.000 1.310 101 T N -0.512 114.158 114.554 0.194 0.000 2.849 101 T HA -0.124 4.225 4.350 -0.003 0.000 0.270 101 T C 1.602 176.343 174.700 0.069 0.000 1.066 101 T CA 2.019 64.212 62.100 0.155 0.000 1.130 101 T CB -0.559 68.491 68.868 0.304 0.000 0.864 101 T HN 0.290 nan 8.240 nan 0.000 0.481 102 S N -0.343 115.383 115.700 0.044 0.000 2.597 102 S HA 0.388 4.856 4.470 -0.003 0.000 0.224 102 S C 0.376 175.000 174.600 0.040 0.000 0.955 102 S CA -0.456 57.748 58.200 0.005 0.000 0.933 102 S CB -0.330 62.809 63.200 -0.102 0.000 0.788 102 S HN 0.324 nan 8.310 nan 0.000 0.488 103 M N 1.638 121.310 119.600 0.120 0.000 2.664 103 M HA 0.543 5.021 4.480 -0.003 0.000 0.314 103 M C -1.067 175.355 176.300 0.202 0.000 1.200 103 M CA -0.668 54.709 55.300 0.128 0.000 0.916 103 M CB 1.546 34.212 32.600 0.109 0.000 1.717 103 M HN 0.012 nan 8.290 nan 0.000 0.470 104 D N 0.953 121.416 120.400 0.104 0.000 2.350 104 D HA 0.519 5.157 4.640 -0.003 0.000 0.238 104 D C -2.552 173.658 176.300 -0.150 0.000 0.989 104 D CA -1.307 52.714 54.000 0.035 0.000 0.921 104 D CB 1.477 42.326 40.800 0.082 0.000 1.297 104 D HN 0.133 nan 8.370 nan 0.000 0.490 105 P HA 0.107 nan 4.420 nan 0.000 0.272 105 P C -1.712 175.429 177.300 -0.264 0.000 1.223 105 P CA -0.820 61.991 63.100 -0.481 0.000 0.784 105 P CB 0.388 31.517 31.700 -0.952 0.000 0.923 106 P HA -0.055 nan 4.420 nan 0.000 0.231 106 P C 0.661 177.916 177.300 -0.074 0.000 1.168 106 P CA 1.090 64.129 63.100 -0.101 0.000 0.779 106 P CB 0.257 31.931 31.700 -0.043 0.000 0.844 107 E N 1.558 121.738 120.200 -0.032 0.000 2.058 107 E HA -0.251 4.097 4.350 -0.003 0.000 0.194 107 E C 2.156 178.812 176.600 0.093 0.000 0.997 107 E CA 1.831 58.250 56.400 0.032 0.000 0.801 107 E CB -1.082 28.665 29.700 0.077 0.000 0.746 107 E HN 0.465 nan 8.360 nan 0.000 0.450 108 Q N 0.768 120.609 119.800 0.069 0.000 2.224 108 Q HA -0.019 4.319 4.340 -0.003 0.000 0.203 108 Q C 1.817 177.856 176.000 0.065 0.000 0.970 108 Q CA 0.908 56.792 55.803 0.136 0.000 0.865 108 Q CB -0.107 28.651 28.738 0.033 0.000 0.922 108 Q HN 0.068 nan 8.270 nan 0.000 0.445 109 R N 1.222 121.688 120.500 -0.057 0.000 2.096 109 R HA -0.228 4.111 4.340 -0.003 0.000 0.240 109 R C 2.408 178.659 176.300 -0.081 0.000 1.139 109 R CA 2.114 58.163 56.100 -0.084 0.000 0.952 109 R CB -0.623 29.613 30.300 -0.106 0.000 0.854 109 R HN 0.808 nan 8.270 nan 0.000 0.436 110 Q N -0.321 119.385 119.800 -0.157 0.000 2.234 110 Q HA -0.140 4.198 4.340 -0.003 0.000 0.206 110 Q C 1.603 177.419 176.000 -0.306 0.000 0.980 110 Q CA 1.560 57.200 55.803 -0.271 0.000 0.869 110 Q CB -0.379 28.111 28.738 -0.413 0.000 0.912 110 Q HN 0.348 nan 8.270 nan 0.000 0.436 111 F N 0.726 120.657 119.950 -0.031 0.000 2.615 111 F HA 0.164 4.690 4.527 -0.003 0.000 0.297 111 F C 2.374 178.165 175.800 -0.016 0.000 1.124 111 F CA 0.230 58.219 58.000 -0.018 0.000 1.451 111 F CB 0.157 39.152 39.000 -0.008 0.000 1.103 111 F HN -0.047 nan 8.300 nan 0.000 0.569 112 R N 0.303 120.873 120.500 0.118 0.000 2.075 112 R HA -0.097 4.241 4.340 -0.003 0.000 0.232 112 R C 2.518 178.842 176.300 0.040 0.000 1.126 112 R CA 1.141 57.280 56.100 0.066 0.000 0.963 112 R CB -0.682 29.628 30.300 0.018 0.000 0.858 112 R HN 0.253 nan 8.270 nan 0.000 0.435 113 A N 1.321 124.148 122.820 0.011 0.000 1.908 113 A HA -0.194 4.124 4.320 -0.003 0.000 0.218 113 A C 2.076 179.668 177.584 0.014 0.000 1.181 113 A CA 1.287 53.323 52.037 -0.001 0.000 0.627 113 A CB -0.520 18.464 19.000 -0.027 0.000 0.818 113 A HN 0.249 nan 8.150 nan 0.000 0.445 114 L N -0.404 120.836 121.223 0.029 0.000 2.083 114 L HA -0.026 4.312 4.340 -0.003 0.000 0.209 114 L C 2.639 179.540 176.870 0.050 0.000 1.083 114 L CA 2.132 56.998 54.840 0.042 0.000 0.752 114 L CB -0.733 41.370 42.059 0.074 0.000 0.899 114 L HN 0.337 nan 8.230 nan 0.000 0.433 115 A N -0.759 122.100 122.820 0.066 0.000 1.969 115 A HA -0.189 4.129 4.320 -0.003 0.000 0.218 115 A C 2.116 179.725 177.584 0.043 0.000 1.169 115 A CA 1.567 53.638 52.037 0.057 0.000 0.635 115 A CB -0.740 18.299 19.000 0.064 0.000 0.810 115 A HN 0.563 nan 8.150 nan 0.000 0.445 116 N N -0.053 118.669 118.700 0.037 0.000 2.289 116 N HA -0.138 4.601 4.740 -0.003 0.000 0.184 116 N C 1.781 177.304 175.510 0.022 0.000 1.016 116 N CA 1.163 54.232 53.050 0.031 0.000 0.872 116 N CB -0.314 38.188 38.487 0.025 0.000 0.973 116 N HN 0.646 nan 8.380 nan 0.000 0.433 117 Q N -0.208 119.602 119.800 0.017 0.000 2.291 117 Q HA -0.065 4.273 4.340 -0.003 0.000 0.205 117 Q C 1.729 177.734 176.000 0.008 0.000 0.970 117 Q CA 1.129 56.937 55.803 0.008 0.000 0.876 117 Q CB 0.298 29.040 28.738 0.006 0.000 0.935 117 Q HN 0.383 nan 8.270 nan 0.000 0.455 118 V N -3.738 116.186 119.914 0.016 0.000 3.621 118 V HA 0.111 4.230 4.120 -0.003 0.000 0.263 118 V C 1.359 177.466 176.094 0.023 0.000 1.272 118 V CA 0.401 62.709 62.300 0.012 0.000 1.080 118 V CB 0.765 32.595 31.823 0.012 0.000 0.816 118 V HN 0.185 nan 8.190 nan 0.000 0.451 119 V N -2.495 117.441 119.914 0.036 0.000 3.392 119 V HA 0.702 4.820 4.120 -0.003 0.000 0.294 119 V C 0.997 177.123 176.094 0.053 0.000 1.561 119 V CA 0.309 62.636 62.300 0.046 0.000 1.056 119 V CB -0.469 31.389 31.823 0.058 0.000 0.882 119 V HN 0.433 nan 8.190 nan 0.000 0.440 120 G N -0.078 108.752 108.800 0.050 0.000 2.651 120 G HA2 0.319 4.278 3.960 -0.003 0.000 0.260 120 G HA3 0.319 4.278 3.960 -0.003 0.000 0.260 120 G C 0.601 175.520 174.900 0.032 0.000 1.216 120 G CA 0.157 45.300 45.100 0.071 0.000 0.913 120 G HN 0.299 nan 8.290 nan 0.000 0.535 121 M N 0.558 120.129 119.600 -0.047 0.000 2.089 121 M HA -0.107 4.371 4.480 -0.003 0.000 0.257 121 M C -0.310 175.946 176.300 -0.073 0.000 1.071 121 M CA 2.212 57.423 55.300 -0.149 0.000 1.096 121 M CB -0.656 31.723 32.600 -0.368 0.000 1.330 121 M HN 0.349 nan 8.290 nan 0.000 0.403 122 P HA -0.153 nan 4.420 nan 0.000 0.216 122 P C 1.568 178.856 177.300 -0.020 0.000 1.153 122 P CA 1.439 64.518 63.100 -0.036 0.000 0.858 122 P CB -0.058 31.624 31.700 -0.030 0.000 0.789 123 V N -0.943 118.964 119.914 -0.012 0.000 2.488 123 V HA -0.151 3.967 4.120 -0.003 0.000 0.246 123 V C 2.401 178.495 176.094 -0.000 0.000 1.046 123 V CA 1.414 63.711 62.300 -0.006 0.000 1.053 123 V CB -1.015 30.807 31.823 -0.002 0.000 0.679 123 V HN -0.048 nan 8.190 nan 0.000 0.458 124 V N 0.198 120.116 119.914 0.006 0.000 2.255 124 V HA -0.284 3.834 4.120 -0.003 0.000 0.247 124 V C 2.343 178.445 176.094 0.014 0.000 1.051 124 V CA 2.276 64.586 62.300 0.017 0.000 1.018 124 V CB -0.778 31.065 31.823 0.034 0.000 0.641 124 V HN 0.515 nan 8.190 nan 0.000 0.445 125 D N 0.101 120.502 120.400 0.002 0.000 2.149 125 D HA -0.179 4.459 4.640 -0.003 0.000 0.194 125 D C 2.151 178.458 176.300 0.011 0.000 1.001 125 D CA 1.232 55.234 54.000 0.004 0.000 0.849 125 D CB -0.252 40.542 40.800 -0.010 0.000 0.939 125 D HN 0.344 nan 8.370 nan 0.000 0.449 126 K N 0.006 120.410 120.400 0.006 0.000 2.439 126 K HA 0.049 4.367 4.320 -0.003 0.000 0.197 126 K C 1.943 178.550 176.600 0.012 0.000 1.041 126 K CA 0.070 56.362 56.287 0.007 0.000 0.970 126 K CB 0.150 32.650 32.500 -0.000 0.000 0.773 126 K HN 0.291 nan 8.250 nan 0.000 0.479 127 L N 0.200 121.431 121.223 0.014 0.000 2.585 127 L HA 0.001 4.339 4.340 -0.003 0.000 0.226 127 L C 2.016 178.908 176.870 0.036 0.000 1.113 127 L CA 0.075 54.925 54.840 0.017 0.000 0.876 127 L CB 0.055 42.117 42.059 0.005 0.000 1.072 127 L HN 0.028 nan 8.230 nan 0.000 0.468 128 E N 1.263 121.490 120.200 0.046 0.000 2.086 128 E HA -0.329 4.019 4.350 -0.003 0.000 0.205 128 E C 1.895 178.546 176.600 0.085 0.000 1.027 128 E CA 2.067 58.508 56.400 0.068 0.000 0.830 128 E CB -0.185 29.552 29.700 0.063 0.000 0.751 128 E HN 0.374 nan 8.360 nan 0.000 0.456 129 N N -0.386 118.363 118.700 0.080 0.000 2.104 129 N HA -0.205 4.534 4.740 -0.003 0.000 0.190 129 N C 1.663 177.228 175.510 0.092 0.000 1.024 129 N CA 1.141 54.254 53.050 0.106 0.000 0.853 129 N CB 0.009 38.550 38.487 0.091 0.000 1.008 129 N HN 0.047 nan 8.380 nan 0.000 0.424 130 R N 0.820 121.357 120.500 0.062 0.000 2.090 130 R HA 0.073 4.412 4.340 -0.003 0.000 0.228 130 R C 2.341 178.676 176.300 0.058 0.000 1.110 130 R CA 0.330 56.457 56.100 0.045 0.000 0.973 130 R CB -0.810 29.504 30.300 0.022 0.000 0.869 130 R HN 0.423 nan 8.270 nan 0.000 0.440 131 I N 0.784 121.402 120.570 0.081 0.000 2.179 131 I HA -0.290 3.878 4.170 -0.003 0.000 0.242 131 I C 2.693 178.942 176.117 0.219 0.000 1.088 131 I CA 1.301 62.697 61.300 0.159 0.000 1.357 131 I CB -0.292 37.796 38.000 0.146 0.000 1.051 131 I HN 0.206 nan 8.210 nan 0.000 0.409 132 Q N 0.866 120.732 119.800 0.110 0.000 2.119 132 Q HA -0.232 4.107 4.340 -0.003 0.000 0.201 132 Q C 2.132 177.982 176.000 -0.250 0.000 0.972 132 Q CA 1.483 57.288 55.803 0.003 0.000 0.847 132 Q CB 0.068 28.851 28.738 0.074 0.000 0.903 132 Q HN 0.415 nan 8.270 nan 0.000 0.433 133 E N 0.022 120.077 120.200 -0.241 0.000 2.051 133 E HA -0.187 4.162 4.350 -0.003 0.000 0.192 133 E C 1.995 178.512 176.600 -0.138 0.000 0.991 133 E CA 0.887 57.097 56.400 -0.317 0.000 0.799 133 E CB -0.102 29.549 29.700 -0.083 0.000 0.748 133 E HN 0.395 nan 8.360 nan 0.000 0.449 134 L N 0.561 121.788 121.223 0.006 0.000 2.046 134 L HA -0.149 4.189 4.340 -0.003 0.000 0.208 134 L C 2.355 179.270 176.870 0.075 0.000 1.077 134 L CA 1.640 56.527 54.840 0.079 0.000 0.747 134 L CB -0.767 41.390 42.059 0.163 0.000 0.896 134 L HN 0.070 nan 8.230 nan 0.000 0.432 135 A N -0.659 122.198 122.820 0.061 0.000 1.908 135 A HA -0.258 4.061 4.320 -0.003 0.000 0.218 135 A C 2.420 179.990 177.584 -0.023 0.000 1.181 135 A CA 1.906 53.868 52.037 -0.126 0.000 0.627 135 A CB -1.227 17.625 19.000 -0.247 0.000 0.818 135 A HN 0.629 nan 8.150 nan 0.000 0.445 136 C N 0.016 119.257 119.300 -0.099 0.000 2.446 136 C HA -0.074 4.384 4.460 -0.003 0.000 0.277 136 C C 3.404 178.354 174.990 -0.068 0.000 1.275 136 C CA 1.304 60.255 59.018 -0.110 0.000 1.727 136 C CB -1.270 26.349 27.740 -0.202 0.000 2.010 136 C HN 0.795 nan 8.230 nan 0.000 0.486 137 S N 1.201 116.869 115.700 -0.053 0.000 2.356 137 S HA -0.119 4.349 4.470 -0.003 0.000 0.223 137 S C 1.628 176.234 174.600 0.011 0.000 1.032 137 S CA 1.197 59.384 58.200 -0.021 0.000 1.005 137 S CB -0.643 62.549 63.200 -0.013 0.000 0.867 137 S HN 0.352 nan 8.310 nan 0.000 0.449 138 L N 1.769 123.021 121.223 0.048 0.000 1.989 138 L HA 0.055 4.394 4.340 -0.003 0.000 0.211 138 L C 2.530 179.469 176.870 0.114 0.000 1.071 138 L CA 1.350 56.255 54.840 0.107 0.000 0.749 138 L CB -0.994 41.161 42.059 0.160 0.000 0.890 138 L HN 0.349 nan 8.230 nan 0.000 0.431 139 I N -0.883 119.733 120.570 0.076 0.000 2.142 139 I HA -0.280 3.888 4.170 -0.003 0.000 0.240 139 I C 2.479 178.495 176.117 -0.169 0.000 1.078 139 I CA 1.291 62.514 61.300 -0.128 0.000 1.343 139 I CB -0.289 37.564 38.000 -0.246 0.000 1.046 139 I HN 0.270 nan 8.210 nan 0.000 0.405 140 E N 0.745 120.882 120.200 -0.106 0.000 2.204 140 E HA -0.220 4.128 4.350 -0.003 0.000 0.195 140 E C 2.159 178.742 176.600 -0.029 0.000 0.990 140 E CA 1.463 57.815 56.400 -0.080 0.000 0.821 140 E CB -0.207 29.460 29.700 -0.055 0.000 0.750 140 E HN 0.289 nan 8.360 nan 0.000 0.477 141 S N -1.131 114.567 115.700 -0.003 0.000 2.423 141 S HA -0.011 4.457 4.470 -0.003 0.000 0.231 141 S C 1.697 176.330 174.600 0.056 0.000 1.014 141 S CA 0.872 59.089 58.200 0.029 0.000 0.965 141 S CB -0.087 63.137 63.200 0.040 0.000 0.785 141 S HN 0.366 nan 8.310 nan 0.000 0.495 142 L N 0.341 121.603 121.223 0.066 0.000 2.253 142 L HA 0.235 4.573 4.340 -0.003 0.000 0.205 142 L C 2.703 179.733 176.870 0.266 0.000 1.078 142 L CA 0.450 55.391 54.840 0.169 0.000 0.805 142 L CB -0.604 41.595 42.059 0.232 0.000 0.963 142 L HN 0.229 nan 8.230 nan 0.000 0.459 143 R N 1.068 121.622 120.500 0.089 0.000 2.189 143 R HA -0.221 4.117 4.340 -0.003 0.000 0.252 143 R C -0.621 175.854 176.300 0.291 0.000 1.134 143 R CA 2.534 58.703 56.100 0.114 0.000 0.954 143 R CB -1.293 28.951 30.300 -0.093 0.000 0.890 143 R HN 0.266 nan 8.270 nan 0.000 0.443 144 P HA -0.062 nan 4.420 nan 0.000 0.233 144 P C 0.452 177.781 177.300 0.048 0.000 1.167 144 P CA 1.092 64.251 63.100 0.099 0.000 0.770 144 P CB 0.064 31.794 31.700 0.050 0.000 0.837 145 Q N -0.398 119.425 119.800 0.038 0.000 2.137 145 Q HA 0.103 4.441 4.340 -0.003 0.000 0.198 145 Q C 1.477 177.275 176.000 -0.337 0.000 0.960 145 Q CA 1.053 56.797 55.803 -0.099 0.000 0.847 145 Q CB -0.427 28.269 28.738 -0.070 0.000 0.915 145 Q HN 0.262 nan 8.270 nan 0.000 0.448 146 G N 1.236 109.629 108.800 -0.680 0.000 2.143 146 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.248 146 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.248 146 G C -0.140 173.762 174.900 -1.664 0.000 0.991 146 G CA 0.645 44.852 45.100 -1.488 0.000 0.689 146 G HN 0.438 nan 8.290 nan 0.000 0.522 147 Q N -2.231 116.626 119.800 -1.572 0.000 2.943 147 Q HA 0.622 4.960 4.340 -0.003 0.000 0.305 147 Q C -0.319 175.511 176.000 -0.283 0.000 0.873 147 Q CA -0.709 54.608 55.803 -0.810 0.000 0.773 147 Q CB 1.331 29.844 28.738 -0.376 0.000 1.501 147 Q HN 1.761 nan 8.270 nan 0.000 0.442 148 C N -0.794 118.522 119.300 0.027 0.000 2.948 148 C HA 0.576 5.034 4.460 -0.003 0.000 0.328 148 C C -1.866 173.238 174.990 0.190 0.000 1.289 148 C CA -0.811 58.313 59.018 0.176 0.000 1.200 148 C CB 1.114 29.087 27.740 0.388 0.000 1.341 148 C HN 0.970 nan 8.230 nan 0.000 0.462 149 N N 0.755 119.552 118.700 0.161 0.000 2.558 149 N HA 0.295 5.033 4.740 -0.003 0.000 0.242 149 N C 0.306 175.920 175.510 0.173 0.000 0.979 149 N CA -0.415 52.723 53.050 0.147 0.000 0.931 149 N CB 0.733 39.271 38.487 0.086 0.000 1.122 149 N HN 0.788 nan 8.380 nan 0.000 0.508 150 F N 3.096 123.088 119.950 0.069 0.000 2.184 150 F HA -0.279 4.246 4.527 -0.003 0.000 0.301 150 F C 2.469 178.290 175.800 0.036 0.000 1.076 150 F CA 2.257 60.279 58.000 0.037 0.000 1.295 150 F CB -0.052 38.892 39.000 -0.094 0.000 1.026 150 F HN 0.550 nan 8.300 nan 0.000 0.494 151 T N -1.882 112.691 114.554 0.032 0.000 2.777 151 T HA -0.231 4.117 4.350 -0.003 0.000 0.266 151 T C 1.732 176.374 174.700 -0.096 0.000 1.040 151 T CA 1.371 63.437 62.100 -0.057 0.000 1.141 151 T CB -0.669 68.192 68.868 -0.013 0.000 0.868 151 T HN 0.671 nan 8.240 nan 0.000 0.444 152 E N 0.607 120.780 120.200 -0.045 0.000 2.276 152 E HA -0.029 4.319 4.350 -0.003 0.000 0.193 152 E C 1.275 177.853 176.600 -0.036 0.000 0.983 152 E CA 0.619 56.998 56.400 -0.035 0.000 0.861 152 E CB -0.063 29.636 29.700 -0.002 0.000 0.817 152 E HN 0.372 nan 8.360 nan 0.000 0.485 153 D N -0.622 119.763 120.400 -0.025 0.000 2.305 153 D HA -0.017 4.621 4.640 -0.003 0.000 0.206 153 D C 0.694 177.011 176.300 0.028 0.000 0.974 153 D CA 0.816 54.832 54.000 0.027 0.000 0.871 153 D CB 0.314 41.182 40.800 0.114 0.000 0.947 153 D HN 0.319 nan 8.370 nan 0.000 0.516 154 Y N -0.401 119.712 120.300 -0.312 0.000 2.713 154 Y HA 0.318 4.866 4.550 -0.003 0.000 0.265 154 Y C 1.950 177.616 175.900 -0.391 0.000 1.177 154 Y CA 0.536 58.422 58.100 -0.356 0.000 1.144 154 Y CB -0.057 38.136 38.460 -0.446 0.000 1.360 154 Y HN -0.140 nan 8.280 nan 0.000 0.491 155 A N 0.962 123.470 122.820 -0.521 0.000 1.908 155 A HA -0.184 4.135 4.320 -0.003 0.000 0.218 155 A C 1.787 179.290 177.584 -0.134 0.000 1.181 155 A CA 2.363 54.238 52.037 -0.271 0.000 0.627 155 A CB -0.533 18.319 19.000 -0.246 0.000 0.818 155 A HN 0.666 nan 8.150 nan 0.000 0.445 156 E N -0.758 119.357 120.200 -0.142 0.000 2.042 156 E HA -0.072 4.277 4.350 -0.003 0.000 0.189 156 E C -0.553 175.988 176.600 -0.098 0.000 0.974 156 E CA 0.722 57.065 56.400 -0.096 0.000 0.806 156 E CB -0.645 29.011 29.700 -0.073 0.000 0.769 156 E HN 0.506 nan 8.360 nan 0.000 0.451 157 P HA -0.196 nan 4.420 nan 0.000 0.217 157 P C 1.371 178.609 177.300 -0.103 0.000 1.150 157 P CA 1.125 64.170 63.100 -0.091 0.000 0.832 157 P CB -0.052 31.602 31.700 -0.076 0.000 0.787 158 F N 2.595 122.309 119.950 -0.394 0.000 2.031 158 F HA -0.059 4.466 4.527 -0.003 0.000 0.295 158 F C -0.868 174.808 175.800 -0.205 0.000 1.133 158 F CA 1.569 59.306 58.000 -0.439 0.000 1.188 158 F CB -1.986 36.473 39.000 -0.901 0.000 0.974 158 F HN -0.020 nan 8.300 nan 0.000 0.473 159 P HA -0.062 nan 4.420 nan 0.000 0.218 159 P C 2.146 179.334 177.300 -0.186 0.000 1.152 159 P CA 1.774 64.635 63.100 -0.399 0.000 0.826 159 P CB -0.039 31.541 31.700 -0.200 0.000 0.790 160 I N -0.583 119.918 120.570 -0.114 0.000 2.179 160 I HA -0.249 3.919 4.170 -0.003 0.000 0.242 160 I C 2.457 178.582 176.117 0.013 0.000 1.088 160 I CA 1.573 62.856 61.300 -0.028 0.000 1.357 160 I CB -0.447 37.532 38.000 -0.035 0.000 1.051 160 I HN -0.131 nan 8.210 nan 0.000 0.409 161 R N 0.307 120.783 120.500 -0.042 0.000 2.092 161 R HA -0.109 4.229 4.340 -0.003 0.000 0.231 161 R C 2.277 178.549 176.300 -0.048 0.000 1.119 161 R CA 1.049 57.130 56.100 -0.031 0.000 0.970 161 R CB -0.207 30.072 30.300 -0.034 0.000 0.864 161 R HN 0.248 nan 8.270 nan 0.000 0.440 162 I N 0.237 120.745 120.570 -0.102 0.000 2.208 162 I HA -0.275 3.893 4.170 -0.003 0.000 0.245 162 I C 2.143 178.229 176.117 -0.052 0.000 1.097 162 I CA 1.422 62.653 61.300 -0.115 0.000 1.363 162 I CB -0.863 36.993 38.000 -0.240 0.000 1.051 162 I HN 0.075 nan 8.210 nan 0.000 0.413 163 F N 1.107 120.981 119.950 -0.126 0.000 2.128 163 F HA -0.185 4.341 4.527 -0.002 0.000 0.295 163 F C 2.561 178.327 175.800 -0.057 0.000 1.100 163 F CA 1.347 59.295 58.000 -0.087 0.000 1.260 163 F CB -0.165 38.783 39.000 -0.087 0.000 1.009 163 F HN -0.112 nan 8.300 nan 0.000 0.476 164 M N 0.068 119.665 119.600 -0.005 0.000 2.144 164 M HA -0.193 4.285 4.480 -0.003 0.000 0.260 164 M C 2.276 178.484 176.300 -0.153 0.000 1.067 164 M CA 1.398 56.659 55.300 -0.065 0.000 1.095 164 M CB -1.603 31.017 32.600 0.032 0.000 1.365 164 M HN 0.413 nan 8.290 nan 0.000 0.406 165 L N 0.318 121.461 121.223 -0.133 0.000 2.005 165 L HA -0.138 4.200 4.340 -0.003 0.000 0.207 165 L C 2.257 179.027 176.870 -0.168 0.000 1.072 165 L CA 1.391 56.162 54.840 -0.116 0.000 0.744 165 L CB -0.853 41.158 42.059 -0.080 0.000 0.895 165 L HN 0.225 nan 8.230 nan 0.000 0.433 166 L N 0.217 121.299 121.223 -0.234 0.000 2.127 166 L HA -0.080 4.258 4.340 -0.003 0.000 0.211 166 L C 2.232 178.913 176.870 -0.316 0.000 1.089 166 L CA 2.070 56.758 54.840 -0.253 0.000 0.757 166 L CB -0.904 40.993 42.059 -0.269 0.000 0.899 166 L HN 0.326 nan 8.230 nan 0.000 0.434 167 A N -1.223 121.310 122.820 -0.478 0.000 2.218 167 A HA 0.411 4.729 4.320 -0.003 0.000 0.209 167 A C 1.648 179.117 177.584 -0.191 0.000 1.168 167 A CA 0.505 52.300 52.037 -0.403 0.000 0.804 167 A CB -0.786 17.827 19.000 -0.646 0.000 0.834 167 A HN 0.837 nan 8.150 nan 0.000 0.482 168 G N -0.590 108.119 108.800 -0.152 0.000 2.221 168 G HA2 -0.213 3.746 3.960 -0.003 0.000 0.265 168 G HA3 -0.213 3.746 3.960 -0.003 0.000 0.265 168 G C -0.115 174.763 174.900 -0.036 0.000 1.041 168 G CA 0.528 45.581 45.100 -0.078 0.000 0.807 168 G HN 0.490 nan 8.290 nan 0.000 0.502 169 L N 1.079 122.288 121.223 -0.024 0.000 2.322 169 L HA 0.471 4.809 4.340 -0.003 0.000 0.281 169 L C -1.581 175.322 176.870 0.056 0.000 1.014 169 L CA -2.422 52.455 54.840 0.060 0.000 0.815 169 L CB 1.859 44.001 42.059 0.137 0.000 1.247 169 L HN -0.048 nan 8.230 nan 0.000 0.421 170 P HA 0.022 nan 4.420 nan 0.000 0.265 170 P C 0.006 177.344 177.300 0.062 0.000 1.193 170 P CA -0.011 63.123 63.100 0.057 0.000 0.765 170 P CB 0.903 32.640 31.700 0.062 0.000 0.823 171 E N 2.142 122.365 120.200 0.038 0.000 2.209 171 E HA -0.220 4.128 4.350 -0.003 0.000 0.196 171 E C 1.580 178.202 176.600 0.037 0.000 0.993 171 E CA 1.330 57.750 56.400 0.032 0.000 0.819 171 E CB 0.008 29.719 29.700 0.018 0.000 0.745 171 E HN 0.690 nan 8.360 nan 0.000 0.477 172 E N 0.901 121.126 120.200 0.042 0.000 2.409 172 E HA -0.176 4.173 4.350 -0.003 0.000 0.198 172 E C 0.803 177.440 176.600 0.061 0.000 1.024 172 E CA 0.881 57.306 56.400 0.042 0.000 0.861 172 E CB 0.044 29.767 29.700 0.037 0.000 0.788 172 E HN 0.107 nan 8.360 nan 0.000 0.521 173 D N 0.621 121.071 120.400 0.083 0.000 2.339 173 D HA 0.126 4.764 4.640 -0.003 0.000 0.217 173 D C 1.688 178.019 176.300 0.050 0.000 1.050 173 D CA 0.062 54.125 54.000 0.105 0.000 0.856 173 D CB 0.114 41.027 40.800 0.188 0.000 0.922 173 D HN 0.296 nan 8.370 nan 0.000 0.518 174 I N 2.128 122.720 120.570 0.037 0.000 2.127 174 I HA -0.196 3.972 4.170 -0.003 0.000 0.241 174 I C -0.465 175.662 176.117 0.016 0.000 1.075 174 I CA 1.245 62.552 61.300 0.013 0.000 1.334 174 I CB -1.406 36.601 38.000 0.013 0.000 1.040 174 I HN 0.027 nan 8.210 nan 0.000 0.405 175 P HA -0.240 nan 4.420 nan 0.000 0.216 175 P C 1.320 178.677 177.300 0.095 0.000 1.150 175 P CA 1.954 65.087 63.100 0.055 0.000 0.843 175 P CB -0.228 31.500 31.700 0.047 0.000 0.787 176 H N 0.258 119.324 119.070 -0.006 0.000 2.299 176 H HA 0.003 4.557 4.556 -0.003 0.000 0.302 176 H C 2.096 177.417 175.328 -0.012 0.000 1.078 176 H CA 1.399 57.445 56.048 -0.003 0.000 1.323 176 H CB -1.042 28.707 29.762 -0.022 0.000 1.381 176 H HN -0.066 nan 8.280 nan 0.000 0.498 177 L N -0.031 121.060 121.223 -0.220 0.000 2.046 177 L HA -0.139 4.199 4.340 -0.003 0.000 0.208 177 L C 2.531 179.282 176.870 -0.199 0.000 1.077 177 L CA 1.586 56.233 54.840 -0.322 0.000 0.747 177 L CB -0.425 41.453 42.059 -0.301 0.000 0.896 177 L HN 0.222 nan 8.230 nan 0.000 0.432 178 K N 0.034 120.372 120.400 -0.104 0.000 2.057 178 K HA -0.259 4.060 4.320 -0.003 0.000 0.207 178 K C 2.114 178.666 176.600 -0.080 0.000 1.049 178 K CA 1.632 57.872 56.287 -0.078 0.000 0.931 178 K CB -0.629 31.851 32.500 -0.034 0.000 0.714 178 K HN 0.233 nan 8.250 nan 0.000 0.440 179 Y N 0.651 120.874 120.300 -0.129 0.000 2.145 179 Y HA -0.115 4.433 4.550 -0.003 0.000 0.286 179 Y C 1.627 177.437 175.900 -0.150 0.000 1.145 179 Y CA 1.819 59.851 58.100 -0.113 0.000 1.148 179 Y CB -0.115 38.297 38.460 -0.080 0.000 0.981 179 Y HN 0.015 nan 8.280 nan 0.000 0.507 180 L N -0.423 120.686 121.223 -0.190 0.000 2.046 180 L HA -0.221 4.117 4.340 -0.003 0.000 0.208 180 L C 2.637 179.336 176.870 -0.285 0.000 1.077 180 L CA 1.961 56.647 54.840 -0.256 0.000 0.747 180 L CB -1.220 40.676 42.059 -0.270 0.000 0.896 180 L HN 0.385 nan 8.230 nan 0.000 0.432 181 T N -3.988 110.429 114.554 -0.229 0.000 2.788 181 T HA -0.182 4.166 4.350 -0.003 0.000 0.268 181 T C 1.445 176.029 174.700 -0.193 0.000 1.044 181 T CA 1.411 63.407 62.100 -0.174 0.000 1.139 181 T CB -0.385 68.404 68.868 -0.132 0.000 0.867 181 T HN 0.167 nan 8.240 nan 0.000 0.454 182 D N 1.081 121.337 120.400 -0.240 0.000 2.219 182 D HA -0.036 4.602 4.640 -0.003 0.000 0.205 182 D C 2.330 178.466 176.300 -0.274 0.000 0.970 182 D CA 0.639 54.499 54.000 -0.234 0.000 0.851 182 D CB -0.214 40.437 40.800 -0.248 0.000 0.943 182 D HN 0.368 nan 8.370 nan 0.000 0.488 183 Q N -0.674 118.900 119.800 -0.377 0.000 2.369 183 Q HA 0.085 4.423 4.340 -0.003 0.000 0.206 183 Q C 1.880 177.719 176.000 -0.269 0.000 0.963 183 Q CA 0.434 56.034 55.803 -0.338 0.000 0.894 183 Q CB -0.027 28.485 28.738 -0.376 0.000 0.965 183 Q HN 0.448 nan 8.270 nan 0.000 0.475 184 M N -0.418 119.008 119.600 -0.291 0.000 2.476 184 M HA -0.037 4.441 4.480 -0.003 0.000 0.262 184 M C 1.738 178.025 176.300 -0.022 0.000 1.111 184 M CA 1.424 56.554 55.300 -0.283 0.000 1.127 184 M CB 0.184 32.559 32.600 -0.375 0.000 1.376 184 M HN 0.210 nan 8.290 nan 0.000 0.465 185 T N -2.289 112.230 114.554 -0.058 0.000 3.056 185 T HA 0.193 4.541 4.350 -0.003 0.000 0.241 185 T C 1.001 175.760 174.700 0.097 0.000 1.006 185 T CA -0.107 61.980 62.100 -0.021 0.000 1.115 185 T CB 0.193 69.033 68.868 -0.047 0.000 0.939 185 T HN 0.206 nan 8.240 nan 0.000 0.462 186 R N 2.393 122.919 120.500 0.043 0.000 2.644 186 R HA 0.347 4.686 4.340 -0.003 0.000 0.271 186 R C -2.984 173.297 176.300 -0.032 0.000 1.687 186 R CA -1.618 54.534 56.100 0.087 0.000 1.655 186 R CB 1.504 31.841 30.300 0.063 0.000 1.285 186 R HN 0.363 nan 8.270 nan 0.000 0.643 187 P HA -0.030 nan 4.420 nan 0.000 0.267 187 P C -0.337 176.897 177.300 -0.110 0.000 1.205 187 P CA 0.141 63.154 63.100 -0.145 0.000 0.765 187 P CB 0.959 32.551 31.700 -0.180 0.000 0.828 188 D N 1.777 122.124 120.400 -0.088 0.000 2.340 188 D HA 0.071 4.710 4.640 -0.003 0.000 0.220 188 D C 1.418 177.703 176.300 -0.026 0.000 1.039 188 D CA 0.439 54.418 54.000 -0.035 0.000 0.866 188 D CB -0.437 40.369 40.800 0.009 0.000 0.913 188 D HN 0.620 nan 8.370 nan 0.000 0.523 189 G N 0.169 108.940 108.800 -0.049 0.000 2.234 189 G HA2 -0.365 3.593 3.960 -0.003 0.000 0.235 189 G HA3 -0.365 3.593 3.960 -0.003 0.000 0.235 189 G C 1.244 176.139 174.900 -0.009 0.000 0.997 189 G CA 0.740 45.818 45.100 -0.038 0.000 0.623 189 G HN 0.688 nan 8.290 nan 0.000 0.514 190 S N -0.527 115.186 115.700 0.021 0.000 2.453 190 S HA 0.458 4.927 4.470 -0.003 0.000 0.231 190 S C 1.031 175.655 174.600 0.041 0.000 1.005 190 S CA 1.284 59.513 58.200 0.048 0.000 0.949 190 S CB -0.012 63.249 63.200 0.103 0.000 0.774 190 S HN 0.563 nan 8.310 nan 0.000 0.510 191 M N 1.817 121.427 119.600 0.017 0.000 2.518 191 M HA 0.355 4.833 4.480 -0.003 0.000 0.300 191 M C -0.421 175.863 176.300 -0.026 0.000 1.175 191 M CA -0.645 54.656 55.300 0.001 0.000 0.890 191 M CB 2.575 35.174 32.600 -0.001 0.000 1.710 191 M HN 0.229 nan 8.290 nan 0.000 0.453 192 T N -1.672 112.877 114.554 -0.007 0.000 2.874 192 T HA 0.312 4.660 4.350 -0.003 0.000 0.281 192 T C 0.688 175.404 174.700 0.025 0.000 0.994 192 T CA -0.482 61.630 62.100 0.020 0.000 1.015 192 T CB 0.873 69.767 68.868 0.043 0.000 1.028 192 T HN 0.588 nan 8.240 nan 0.000 0.523 193 F N 1.346 121.271 119.950 -0.042 0.000 2.134 193 F HA 0.040 4.566 4.527 -0.003 0.000 0.299 193 F C 2.607 178.390 175.800 -0.029 0.000 1.097 193 F CA 1.731 59.710 58.000 -0.035 0.000 1.264 193 F CB -0.765 38.232 39.000 -0.006 0.000 1.001 193 F HN 0.770 nan 8.300 nan 0.000 0.479 194 A N 0.093 123.054 122.820 0.236 0.000 1.908 194 A HA -0.241 4.077 4.320 -0.003 0.000 0.218 194 A C 2.060 179.657 177.584 0.022 0.000 1.181 194 A CA 2.067 54.191 52.037 0.145 0.000 0.627 194 A CB -0.879 18.194 19.000 0.122 0.000 0.818 194 A HN 0.558 nan 8.150 nan 0.000 0.445 195 E N -0.361 119.840 120.200 0.001 0.000 2.072 195 E HA -0.065 4.283 4.350 -0.003 0.000 0.191 195 E C 2.339 178.900 176.600 -0.065 0.000 0.985 195 E CA 0.936 57.328 56.400 -0.013 0.000 0.801 195 E CB -0.296 29.408 29.700 0.007 0.000 0.750 195 E HN 0.618 nan 8.360 nan 0.000 0.452 196 A N 1.760 124.491 122.820 -0.148 0.000 1.902 196 A HA -0.233 4.086 4.320 -0.003 0.000 0.217 196 A C 2.078 179.508 177.584 -0.256 0.000 1.181 196 A CA 1.608 53.519 52.037 -0.210 0.000 0.623 196 A CB -0.391 18.410 19.000 -0.331 0.000 0.818 196 A HN 0.068 nan 8.150 nan 0.000 0.443 197 K N -0.547 119.641 120.400 -0.353 0.000 2.026 197 K HA -0.186 4.132 4.320 -0.003 0.000 0.208 197 K C 1.816 178.190 176.600 -0.377 0.000 1.048 197 K CA 1.563 57.603 56.287 -0.412 0.000 0.929 197 K CB -0.136 32.145 32.500 -0.366 0.000 0.713 197 K HN 0.378 nan 8.250 nan 0.000 0.439 198 E N 0.172 120.280 120.200 -0.153 0.000 2.150 198 E HA -0.141 4.208 4.350 -0.003 0.000 0.193 198 E C 1.857 178.494 176.600 0.062 0.000 0.985 198 E CA 1.060 57.464 56.400 0.007 0.000 0.814 198 E CB -0.107 29.633 29.700 0.066 0.000 0.752 198 E HN 0.434 nan 8.360 nan 0.000 0.466 199 A N 0.827 123.662 122.820 0.025 0.000 1.969 199 A HA -0.119 4.199 4.320 -0.003 0.000 0.218 199 A C 2.186 179.842 177.584 0.120 0.000 1.169 199 A CA 0.818 52.909 52.037 0.091 0.000 0.635 199 A CB -0.358 18.688 19.000 0.076 0.000 0.810 199 A HN 0.204 nan 8.150 nan 0.000 0.445 200 L N -1.668 119.570 121.223 0.023 0.000 2.072 200 L HA -0.050 4.288 4.340 -0.003 0.000 0.205 200 L C 2.215 179.237 176.870 0.253 0.000 1.079 200 L CA 1.717 56.594 54.840 0.061 0.000 0.752 200 L CB -0.738 41.288 42.059 -0.054 0.000 0.906 200 L HN 0.448 nan 8.230 nan 0.000 0.436 201 Y N -0.387 120.002 120.300 0.148 0.000 2.293 201 Y HA -0.205 4.344 4.550 -0.003 0.000 0.291 201 Y C 2.489 178.464 175.900 0.126 0.000 1.137 201 Y CA 1.111 59.291 58.100 0.134 0.000 1.202 201 Y CB -1.008 37.519 38.460 0.113 0.000 0.990 201 Y HN 0.381 nan 8.280 nan 0.000 0.537 202 D N -1.170 119.403 120.400 0.290 0.000 2.178 202 D HA -0.243 4.395 4.640 -0.003 0.000 0.201 202 D C 2.109 178.535 176.300 0.209 0.000 0.980 202 D CA 1.058 55.183 54.000 0.208 0.000 0.842 202 D CB -0.298 40.612 40.800 0.182 0.000 0.948 202 D HN 0.371 nan 8.370 nan 0.000 0.472 203 Y N 0.248 120.635 120.300 0.145 0.000 2.206 203 Y HA 0.041 4.589 4.550 -0.003 0.000 0.292 203 Y C 1.904 177.868 175.900 0.107 0.000 1.123 203 Y CA 1.230 59.409 58.100 0.131 0.000 1.142 203 Y CB -0.102 38.453 38.460 0.158 0.000 1.006 203 Y HN -0.033 nan 8.280 nan 0.000 0.518 204 L N -0.422 120.961 121.223 0.267 0.000 2.072 204 L HA -0.166 4.172 4.340 -0.003 0.000 0.205 204 L C 2.379 179.271 176.870 0.038 0.000 1.079 204 L CA 1.018 55.951 54.840 0.154 0.000 0.752 204 L CB -0.545 41.661 42.059 0.245 0.000 0.906 204 L HN 0.264 nan 8.230 nan 0.000 0.436 205 I N 0.249 120.851 120.570 0.053 0.000 2.113 205 I HA -0.294 3.874 4.170 -0.003 0.000 0.242 205 I C -0.271 175.833 176.117 -0.022 0.000 1.064 205 I CA 1.978 63.282 61.300 0.007 0.000 1.320 205 I CB -1.278 36.735 38.000 0.021 0.000 1.028 205 I HN 0.225 nan 8.210 nan 0.000 0.406 206 P HA -0.131 nan 4.420 nan 0.000 0.217 206 P C 1.809 179.068 177.300 -0.068 0.000 1.150 206 P CA 1.489 64.557 63.100 -0.054 0.000 0.832 206 P CB -0.006 31.651 31.700 -0.073 0.000 0.787 207 I N -1.356 119.156 120.570 -0.096 0.000 2.252 207 I HA -0.202 3.967 4.170 -0.003 0.000 0.245 207 I C 2.216 178.304 176.117 -0.049 0.000 1.102 207 I CA 1.356 62.602 61.300 -0.090 0.000 1.385 207 I CB -0.486 37.436 38.000 -0.129 0.000 1.064 207 I HN -0.115 nan 8.210 nan 0.000 0.414 208 I N 0.586 121.136 120.570 -0.034 0.000 2.315 208 I HA -0.279 3.889 4.170 -0.003 0.000 0.248 208 I C 2.632 178.734 176.117 -0.025 0.000 1.117 208 I CA 1.337 62.623 61.300 -0.023 0.000 1.404 208 I CB -0.305 37.683 38.000 -0.019 0.000 1.071 208 I HN 0.288 nan 8.210 nan 0.000 0.419 209 E N 1.100 121.284 120.200 -0.028 0.000 2.051 209 E HA -0.301 4.047 4.350 -0.003 0.000 0.192 209 E C 2.214 178.799 176.600 -0.025 0.000 0.991 209 E CA 1.516 57.902 56.400 -0.025 0.000 0.799 209 E CB -0.045 29.641 29.700 -0.024 0.000 0.748 209 E HN 0.622 nan 8.360 nan 0.000 0.449 210 Q N -0.283 119.498 119.800 -0.031 0.000 2.167 210 Q HA -0.142 4.196 4.340 -0.003 0.000 0.202 210 Q C 2.034 178.018 176.000 -0.026 0.000 0.970 210 Q CA 0.893 56.678 55.803 -0.030 0.000 0.855 210 Q CB -0.155 28.561 28.738 -0.036 0.000 0.911 210 Q HN -0.007 nan 8.270 nan 0.000 0.438 211 R N 0.691 121.175 120.500 -0.027 0.000 2.148 211 R HA 0.088 4.427 4.340 -0.003 0.000 0.223 211 R C 2.068 178.357 176.300 -0.018 0.000 1.088 211 R CA 1.173 57.259 56.100 -0.023 0.000 0.985 211 R CB 0.031 30.317 30.300 -0.023 0.000 0.880 211 R HN 0.317 nan 8.270 nan 0.000 0.451 212 R N -0.984 119.506 120.500 -0.017 0.000 2.161 212 R HA -0.009 4.330 4.340 -0.003 0.000 0.213 212 R C 1.844 178.136 176.300 -0.013 0.000 1.055 212 R CA 0.784 56.876 56.100 -0.014 0.000 0.996 212 R CB 0.031 30.323 30.300 -0.013 0.000 0.901 212 R HN 0.091 nan 8.270 nan 0.000 0.456 213 Q N 0.921 120.711 119.800 -0.015 0.000 2.033 213 Q HA 0.029 4.367 4.340 -0.003 0.000 0.196 213 Q C -0.108 175.884 176.000 -0.014 0.000 0.970 213 Q CA 1.513 57.308 55.803 -0.014 0.000 0.828 213 Q CB 0.518 29.247 28.738 -0.015 0.000 0.895 213 Q HN -0.006 nan 8.270 nan 0.000 0.440 214 K N 1.171 121.562 120.400 -0.016 0.000 2.626 214 K HA 0.335 4.654 4.320 -0.003 0.000 0.223 214 K C -2.604 173.985 176.600 -0.017 0.000 0.992 214 K CA -1.622 54.656 56.287 -0.015 0.000 1.024 214 K CB 1.973 34.463 32.500 -0.016 0.000 1.225 214 K HN 0.099 nan 8.250 nan 0.000 0.498 215 P HA 0.123 nan 4.420 nan 0.000 0.279 215 P C -0.197 177.092 177.300 -0.018 0.000 1.239 215 P CA -0.094 62.996 63.100 -0.017 0.000 0.789 215 P CB 1.669 33.360 31.700 -0.015 0.000 0.933 216 G N 0.677 109.464 108.800 -0.021 0.000 2.857 216 G HA2 0.455 4.414 3.960 -0.003 0.000 0.217 216 G HA3 0.455 4.414 3.960 -0.003 0.000 0.217 216 G C 0.546 175.432 174.900 -0.024 0.000 1.357 216 G CA -0.150 44.937 45.100 -0.023 0.000 1.033 216 G HN 0.486 nan 8.290 nan 0.000 0.571 217 T N -1.599 112.939 114.554 -0.027 0.000 3.054 217 T HA 0.176 4.525 4.350 -0.003 0.000 0.255 217 T C 0.498 175.176 174.700 -0.038 0.000 1.035 217 T CA 0.376 62.459 62.100 -0.028 0.000 0.941 217 T CB -0.311 68.541 68.868 -0.025 0.000 1.026 217 T HN 0.583 nan 8.240 nan 0.000 0.533 218 D N 1.224 121.596 120.400 -0.046 0.000 2.363 218 D HA 0.271 4.909 4.640 -0.003 0.000 0.240 218 D C 1.508 177.768 176.300 -0.067 0.000 1.236 218 D CA 0.049 54.008 54.000 -0.068 0.000 0.927 218 D CB 1.294 42.048 40.800 -0.076 0.000 1.150 218 D HN 0.120 nan 8.370 nan 0.000 0.458 219 A N 1.397 124.158 122.820 -0.098 0.000 1.892 219 A HA -0.199 4.119 4.320 -0.003 0.000 0.218 219 A C 2.383 179.939 177.584 -0.046 0.000 1.188 219 A CA 1.416 53.405 52.037 -0.080 0.000 0.631 219 A CB -0.822 18.098 19.000 -0.134 0.000 0.822 219 A HN 0.686 nan 8.150 nan 0.000 0.447 220 I N -0.344 120.195 120.570 -0.051 0.000 2.315 220 I HA -0.197 3.971 4.170 -0.003 0.000 0.248 220 I C 2.560 178.667 176.117 -0.017 0.000 1.117 220 I CA 1.372 62.660 61.300 -0.020 0.000 1.404 220 I CB -0.297 37.696 38.000 -0.011 0.000 1.071 220 I HN 0.233 nan 8.210 nan 0.000 0.419 221 S N 0.802 116.487 115.700 -0.025 0.000 2.383 221 S HA -0.063 4.406 4.470 -0.003 0.000 0.227 221 S C 2.009 176.601 174.600 -0.014 0.000 1.026 221 S CA 0.906 59.094 58.200 -0.020 0.000 0.981 221 S CB -0.091 63.095 63.200 -0.024 0.000 0.818 221 S HN 0.269 nan 8.310 nan 0.000 0.472 222 I N 1.375 121.936 120.570 -0.015 0.000 2.179 222 I HA -0.087 4.081 4.170 -0.003 0.000 0.242 222 I C 2.269 178.387 176.117 0.002 0.000 1.088 222 I CA 1.108 62.403 61.300 -0.008 0.000 1.357 222 I CB -1.472 36.522 38.000 -0.011 0.000 1.051 222 I HN 0.163 nan 8.210 nan 0.000 0.409 223 V N 1.318 121.236 119.914 0.007 0.000 2.379 223 V HA -0.169 3.950 4.120 -0.003 0.000 0.245 223 V C 2.814 178.920 176.094 0.019 0.000 1.044 223 V CA 1.616 63.928 62.300 0.020 0.000 1.036 223 V CB -1.091 30.746 31.823 0.022 0.000 0.664 223 V HN 0.432 nan 8.190 nan 0.000 0.453 224 A N 0.404 123.228 122.820 0.007 0.000 1.972 224 A HA -0.199 4.119 4.320 -0.003 0.000 0.219 224 A C 1.740 179.327 177.584 0.005 0.000 1.169 224 A CA 2.138 54.177 52.037 0.003 0.000 0.635 224 A CB -0.619 18.378 19.000 -0.006 0.000 0.810 224 A HN 0.670 nan 8.150 nan 0.000 0.446 225 N N -0.612 118.090 118.700 0.003 0.000 2.238 225 N HA 0.319 5.057 4.740 -0.003 0.000 0.222 225 N C 0.604 176.117 175.510 0.004 0.000 1.133 225 N CA 0.348 53.398 53.050 0.001 0.000 0.854 225 N CB 0.656 39.140 38.487 -0.005 0.000 1.041 225 N HN 0.425 nan 8.380 nan 0.000 0.510 226 G N -0.103 108.704 108.800 0.013 0.000 2.580 226 G HA2 0.357 4.315 3.960 -0.003 0.000 0.278 226 G HA3 0.357 4.315 3.960 -0.003 0.000 0.278 226 G C -0.513 174.395 174.900 0.012 0.000 1.212 226 G CA -0.318 44.791 45.100 0.015 0.000 0.939 226 G HN 0.118 nan 8.290 nan 0.000 0.513 227 Q N -1.178 118.621 119.800 -0.000 0.000 2.347 227 Q HA 0.481 4.819 4.340 -0.003 0.000 0.271 227 Q C -1.003 174.968 176.000 -0.047 0.000 1.064 227 Q CA -0.889 54.903 55.803 -0.019 0.000 0.800 227 Q CB 2.853 31.575 28.738 -0.026 0.000 1.304 227 Q HN 0.497 nan 8.270 nan 0.000 0.438 228 V N -0.006 119.853 119.914 -0.092 0.000 2.378 228 V HA 0.453 4.571 4.120 -0.003 0.000 0.288 228 V C -0.189 175.793 176.094 -0.186 0.000 1.016 228 V CA -0.982 61.200 62.300 -0.196 0.000 0.840 228 V CB 1.189 32.757 31.823 -0.424 0.000 0.994 228 V HN 0.847 nan 8.190 nan 0.000 0.431 229 N N 3.608 122.216 118.700 -0.154 0.000 2.727 229 N HA -0.186 4.553 4.740 -0.003 0.000 0.249 229 N C 1.318 176.776 175.510 -0.087 0.000 1.048 229 N CA 2.013 54.991 53.050 -0.120 0.000 0.714 229 N CB -1.244 37.158 38.487 -0.141 0.000 0.959 229 N HN 1.924 nan 8.380 nan 0.000 0.544 230 G N -1.376 107.382 108.800 -0.070 0.000 2.304 230 G HA2 -0.401 3.557 3.960 -0.003 0.000 0.252 230 G HA3 -0.401 3.557 3.960 -0.003 0.000 0.252 230 G C 0.162 175.035 174.900 -0.044 0.000 1.014 230 G CA 0.719 45.789 45.100 -0.050 0.000 0.619 230 G HN 0.865 nan 8.290 nan 0.000 0.525 231 R N 1.247 121.715 120.500 -0.053 0.000 2.500 231 R HA 0.663 5.001 4.340 -0.003 0.000 0.277 231 R C -2.628 173.654 176.300 -0.030 0.000 1.026 231 R CA -1.734 54.343 56.100 -0.039 0.000 1.058 231 R CB 1.124 31.399 30.300 -0.041 0.000 1.078 231 R HN 0.222 nan 8.270 nan 0.000 0.509 232 P HA 0.078 nan 4.420 nan 0.000 0.279 232 P C -0.336 176.973 177.300 0.015 0.000 1.239 232 P CA -0.354 62.744 63.100 -0.002 0.000 0.789 232 P CB 0.976 32.676 31.700 -0.001 0.000 0.933 233 I N 2.540 123.130 120.570 0.034 0.000 2.696 233 I HA 0.067 4.235 4.170 -0.003 0.000 0.284 233 I C 0.962 177.111 176.117 0.053 0.000 1.129 233 I CA 0.091 61.437 61.300 0.077 0.000 1.410 233 I CB 0.956 39.019 38.000 0.106 0.000 1.399 233 I HN 0.443 nan 8.210 nan 0.000 0.579 234 T N 2.284 116.874 114.554 0.060 0.000 2.816 234 T HA 0.183 4.532 4.350 -0.003 0.000 0.282 234 T C 1.030 175.733 174.700 0.006 0.000 0.993 234 T CA -0.484 61.631 62.100 0.026 0.000 0.994 234 T CB 1.482 70.365 68.868 0.024 0.000 1.025 234 T HN 0.643 nan 8.240 nan 0.000 0.529 235 S N 0.055 115.748 115.700 -0.012 0.000 2.383 235 S HA -0.100 4.368 4.470 -0.003 0.000 0.227 235 S C 1.697 176.262 174.600 -0.059 0.000 1.026 235 S CA 1.490 59.672 58.200 -0.030 0.000 0.981 235 S CB -0.645 62.537 63.200 -0.030 0.000 0.818 235 S HN 0.961 nan 8.310 nan 0.000 0.472 236 D N 0.958 121.320 120.400 -0.064 0.000 2.117 236 D HA -0.118 4.521 4.640 -0.003 0.000 0.198 236 D C 1.889 178.115 176.300 -0.124 0.000 0.982 236 D CA 1.214 55.150 54.000 -0.107 0.000 0.828 236 D CB -0.060 40.692 40.800 -0.080 0.000 0.967 236 D HN 0.425 nan 8.370 nan 0.000 0.464 237 E N -0.199 119.955 120.200 -0.077 0.000 2.106 237 E HA -0.112 4.236 4.350 -0.003 0.000 0.192 237 E C 2.110 178.652 176.600 -0.097 0.000 0.984 237 E CA 0.848 57.185 56.400 -0.105 0.000 0.806 237 E CB -0.128 29.567 29.700 -0.008 0.000 0.750 237 E HN 0.382 nan 8.360 nan 0.000 0.458 238 A N 1.700 124.490 122.820 -0.049 0.000 1.898 238 A HA -0.217 4.101 4.320 -0.003 0.000 0.216 238 A C 2.066 179.615 177.584 -0.059 0.000 1.181 238 A CA 1.480 53.497 52.037 -0.033 0.000 0.620 238 A CB -0.330 18.662 19.000 -0.015 0.000 0.819 238 A HN 0.059 nan 8.150 nan 0.000 0.442 239 K N -0.290 120.049 120.400 -0.101 0.000 2.057 239 K HA -0.147 4.171 4.320 -0.003 0.000 0.207 239 K C 2.195 178.726 176.600 -0.114 0.000 1.049 239 K CA 1.421 57.627 56.287 -0.135 0.000 0.931 239 K CB -0.171 32.156 32.500 -0.288 0.000 0.714 239 K HN 0.433 nan 8.250 nan 0.000 0.440 240 R N -0.018 120.396 120.500 -0.143 0.000 2.148 240 R HA -0.068 4.271 4.340 -0.003 0.000 0.227 240 R C 2.325 178.583 176.300 -0.070 0.000 1.103 240 R CA 1.535 57.631 56.100 -0.007 0.000 0.983 240 R CB -0.158 30.107 30.300 -0.059 0.000 0.874 240 R HN 0.307 nan 8.270 nan 0.000 0.451 241 M N -0.459 119.073 119.600 -0.113 0.000 2.287 241 M HA -0.088 4.390 4.480 -0.003 0.000 0.266 241 M C 1.798 178.026 176.300 -0.119 0.000 1.079 241 M CA 1.318 56.550 55.300 -0.113 0.000 1.146 241 M CB 0.169 32.732 32.600 -0.062 0.000 1.374 241 M HN 0.193 nan 8.290 nan 0.000 0.435 242 C N 0.448 119.703 119.300 -0.074 0.000 2.435 242 C HA -0.015 4.443 4.460 -0.003 0.000 0.279 242 C C 2.722 177.647 174.990 -0.109 0.000 1.321 242 C CA 0.960 59.962 59.018 -0.026 0.000 1.752 242 C CB -1.850 25.911 27.740 0.035 0.000 1.959 242 C HN 0.798 nan 8.230 nan 0.000 0.500 243 G N 0.417 109.066 108.800 -0.250 0.000 2.418 243 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.217 243 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.217 243 G C 1.518 175.825 174.900 -0.988 0.000 1.158 243 G CA 0.927 45.695 45.100 -0.552 0.000 0.771 243 G HN 0.459 nan 8.290 nan 0.000 0.545 244 L N 0.506 121.049 121.223 -1.134 0.000 2.046 244 L HA 0.081 4.420 4.340 -0.003 0.000 0.208 244 L C 2.714 179.429 176.870 -0.259 0.000 1.077 244 L CA 1.354 55.833 54.840 -0.601 0.000 0.747 244 L CB -0.402 41.509 42.059 -0.247 0.000 0.896 244 L HN 0.213 nan 8.230 nan 0.000 0.432 245 L N -1.457 119.656 121.223 -0.184 0.000 2.083 245 L HA -0.245 4.094 4.340 -0.003 0.000 0.209 245 L C 2.542 179.211 176.870 -0.335 0.000 1.083 245 L CA 1.131 55.925 54.840 -0.078 0.000 0.752 245 L CB -0.552 41.599 42.059 0.153 0.000 0.899 245 L HN 0.327 nan 8.230 nan 0.000 0.433 246 L N -0.719 120.354 121.223 -0.251 0.000 2.017 246 L HA -0.217 4.121 4.340 -0.003 0.000 0.208 246 L C 2.515 179.126 176.870 -0.433 0.000 1.073 246 L CA 1.107 55.726 54.840 -0.368 0.000 0.745 246 L CB -0.230 41.765 42.059 -0.107 0.000 0.894 246 L HN 0.047 nan 8.230 nan 0.000 0.432 247 V N -0.245 119.522 119.914 -0.245 0.000 2.490 247 V HA -0.227 3.891 4.120 -0.003 0.000 0.250 247 V C 2.534 178.520 176.094 -0.180 0.000 1.061 247 V CA 1.849 64.070 62.300 -0.131 0.000 1.064 247 V CB -1.229 30.638 31.823 0.073 0.000 0.670 247 V HN 0.617 nan 8.190 nan 0.000 0.461 248 G N 0.083 108.742 108.800 -0.236 0.000 2.402 248 G HA2 -0.118 3.840 3.960 -0.003 0.000 0.216 248 G HA3 -0.118 3.840 3.960 -0.003 0.000 0.216 248 G C 1.579 176.290 174.900 -0.314 0.000 1.162 248 G CA 0.850 45.825 45.100 -0.208 0.000 0.777 248 G HN 0.585 nan 8.290 nan 0.000 0.539 249 G N 0.069 108.469 108.800 -0.667 0.000 2.464 249 G HA2 0.108 4.066 3.960 -0.003 0.000 0.217 249 G HA3 0.108 4.066 3.960 -0.003 0.000 0.217 249 G C 1.422 176.107 174.900 -0.358 0.000 1.138 249 G CA 0.417 45.134 45.100 -0.638 0.000 0.793 249 G HN 0.335 nan 8.290 nan 0.000 0.539 250 L N -0.509 120.510 121.223 -0.341 0.000 2.590 250 L HA 0.389 4.728 4.340 -0.003 0.000 0.227 250 L C 0.671 177.465 176.870 -0.128 0.000 1.099 250 L CA 0.637 55.362 54.840 -0.191 0.000 0.872 250 L CB 0.772 42.723 42.059 -0.179 0.000 1.088 250 L HN 0.053 nan 8.230 nan 0.000 0.479 251 D N -2.230 118.101 120.400 -0.115 0.000 2.785 251 D HA 0.095 4.733 4.640 -0.003 0.000 0.324 251 D C 1.115 177.399 176.300 -0.026 0.000 1.523 251 D CA 0.848 54.809 54.000 -0.065 0.000 0.789 251 D CB 0.568 41.330 40.800 -0.064 0.000 1.171 251 D HN 0.209 nan 8.370 nan 0.000 0.447 252 T N -3.823 110.722 114.554 -0.016 0.000 3.447 252 T HA 0.037 4.385 4.350 -0.003 0.000 0.218 252 T C 1.986 176.740 174.700 0.090 0.000 0.972 252 T CA 0.867 62.987 62.100 0.032 0.000 1.264 252 T CB -0.858 68.023 68.868 0.023 0.000 1.284 252 T HN -0.105 nan 8.240 nan 0.000 0.361 253 V N 2.825 122.789 119.914 0.082 0.000 2.469 253 V HA -0.097 4.021 4.120 -0.003 0.000 0.251 253 V C 2.849 179.045 176.094 0.170 0.000 1.064 253 V CA 1.671 64.068 62.300 0.161 0.000 1.066 253 V CB -2.000 29.891 31.823 0.113 0.000 0.667 253 V HN 0.620 nan 8.190 nan 0.000 0.461 254 V N 0.133 120.088 119.914 0.068 0.000 2.287 254 V HA -0.256 3.862 4.120 -0.003 0.000 0.248 254 V C 2.392 178.499 176.094 0.022 0.000 1.053 254 V CA 2.684 65.002 62.300 0.030 0.000 1.027 254 V CB -1.380 30.424 31.823 -0.031 0.000 0.646 254 V HN 0.583 nan 8.190 nan 0.000 0.447 255 N N -0.108 118.602 118.700 0.018 0.000 2.207 255 N HA -0.060 4.678 4.740 -0.003 0.000 0.182 255 N C 1.763 177.247 175.510 -0.044 0.000 1.020 255 N CA 1.853 54.860 53.050 -0.071 0.000 0.858 255 N CB -0.464 38.005 38.487 -0.029 0.000 0.991 255 N HN 0.650 nan 8.380 nan 0.000 0.427 256 F N 2.347 122.327 119.950 0.050 0.000 2.126 256 F HA -0.073 4.452 4.527 -0.003 0.000 0.299 256 F C 2.141 178.001 175.800 0.100 0.000 1.096 256 F CA 1.005 59.095 58.000 0.150 0.000 1.255 256 F CB -0.207 38.863 39.000 0.116 0.000 0.997 256 F HN -0.093 nan 8.300 nan 0.000 0.479 257 L N -0.676 120.611 121.223 0.106 0.000 2.079 257 L HA -0.268 4.070 4.340 -0.003 0.000 0.210 257 L C 2.547 179.401 176.870 -0.027 0.000 1.081 257 L CA 1.409 56.307 54.840 0.097 0.000 0.752 257 L CB -0.938 41.349 42.059 0.380 0.000 0.896 257 L HN 0.113 nan 8.230 nan 0.000 0.433 258 S N -0.502 115.166 115.700 -0.053 0.000 2.356 258 S HA -0.122 4.346 4.470 -0.003 0.000 0.223 258 S C 1.772 176.140 174.600 -0.387 0.000 1.032 258 S CA 1.216 59.322 58.200 -0.157 0.000 1.005 258 S CB -0.308 62.752 63.200 -0.233 0.000 0.867 258 S HN 0.218 nan 8.310 nan 0.000 0.449 259 F N 2.187 121.877 119.950 -0.433 0.000 2.126 259 F HA -0.118 4.408 4.527 -0.003 0.000 0.299 259 F C 2.781 178.007 175.800 -0.957 0.000 1.096 259 F CA 0.934 58.539 58.000 -0.657 0.000 1.255 259 F CB -1.077 37.531 39.000 -0.652 0.000 0.997 259 F HN 0.110 nan 8.300 nan 0.000 0.479 260 S N -0.398 114.857 115.700 -0.742 0.000 2.355 260 S HA -0.226 4.243 4.470 -0.003 0.000 0.222 260 S C 2.003 176.368 174.600 -0.391 0.000 1.031 260 S CA 1.406 59.222 58.200 -0.641 0.000 0.993 260 S CB -0.414 62.443 63.200 -0.571 0.000 0.859 260 S HN 0.245 nan 8.310 nan 0.000 0.453 261 M N 1.717 121.015 119.600 -0.502 0.000 2.296 261 M HA 0.017 4.495 4.480 -0.003 0.000 0.265 261 M C 1.851 177.937 176.300 -0.356 0.000 1.064 261 M CA 1.208 56.142 55.300 -0.610 0.000 1.109 261 M CB -0.392 31.351 32.600 -1.429 0.000 1.396 261 M HN 0.328 nan 8.290 nan 0.000 0.430 262 E N -1.053 118.969 120.200 -0.297 0.000 2.072 262 E HA -0.240 4.108 4.350 -0.003 0.000 0.191 262 E C 1.949 178.498 176.600 -0.085 0.000 0.985 262 E CA 1.381 57.700 56.400 -0.135 0.000 0.801 262 E CB -0.325 29.342 29.700 -0.055 0.000 0.750 262 E HN 0.550 nan 8.360 nan 0.000 0.452 263 F N 0.763 120.553 119.950 -0.267 0.000 2.102 263 F HA -0.203 4.323 4.527 -0.003 0.000 0.298 263 F C 1.959 177.686 175.800 -0.121 0.000 1.105 263 F CA 0.909 58.806 58.000 -0.172 0.000 1.239 263 F CB -0.164 38.701 39.000 -0.226 0.000 0.991 263 F HN 0.069 nan 8.300 nan 0.000 0.474 264 L N 0.814 121.942 121.223 -0.157 0.000 2.079 264 L HA -0.133 4.205 4.340 -0.003 0.000 0.210 264 L C 2.681 179.284 176.870 -0.445 0.000 1.081 264 L CA 1.822 56.517 54.840 -0.242 0.000 0.752 264 L CB -1.695 40.355 42.059 -0.014 0.000 0.896 264 L HN 0.300 nan 8.230 nan 0.000 0.433 265 A N -1.124 121.515 122.820 -0.301 0.000 1.972 265 A HA -0.199 4.119 4.320 -0.003 0.000 0.219 265 A C 2.220 179.622 177.584 -0.304 0.000 1.169 265 A CA 1.524 53.364 52.037 -0.327 0.000 0.635 265 A CB -0.337 18.690 19.000 0.046 0.000 0.810 265 A HN 0.423 nan 8.150 nan 0.000 0.446 266 K N -0.795 119.435 120.400 -0.285 0.000 2.404 266 K HA 0.164 4.482 4.320 -0.003 0.000 0.194 266 K C 0.100 176.513 176.600 -0.311 0.000 1.023 266 K CA 0.305 56.449 56.287 -0.240 0.000 1.094 266 K CB 0.317 32.724 32.500 -0.155 0.000 0.841 266 K HN 0.202 nan 8.250 nan 0.000 0.523 267 S N 1.619 117.047 115.700 -0.452 0.000 2.158 267 S HA 0.197 4.665 4.470 -0.003 0.000 0.160 267 S C -2.022 172.425 174.600 -0.256 0.000 1.693 267 S CA -1.528 56.458 58.200 -0.358 0.000 1.251 267 S CB 0.748 63.618 63.200 -0.550 0.000 1.153 267 S HN 0.006 nan 8.310 nan 0.000 0.439 268 P HA -0.157 nan 4.420 nan 0.000 0.220 268 P C 0.953 178.173 177.300 -0.133 0.000 1.144 268 P CA 1.041 64.032 63.100 -0.182 0.000 0.800 268 P CB 0.337 31.951 31.700 -0.142 0.000 0.772 269 E N 0.117 120.232 120.200 -0.141 0.000 2.015 269 E HA -0.182 4.166 4.350 -0.003 0.000 0.191 269 E C 2.143 178.617 176.600 -0.209 0.000 0.991 269 E CA 1.395 57.682 56.400 -0.187 0.000 0.802 269 E CB -1.295 28.242 29.700 -0.272 0.000 0.759 269 E HN 0.507 nan 8.360 nan 0.000 0.447 270 H N 0.749 119.741 119.070 -0.130 0.000 2.456 270 H HA -0.043 4.511 4.556 -0.003 0.000 0.296 270 H C 2.276 177.675 175.328 0.117 0.000 1.079 270 H CA 1.842 57.840 56.048 -0.083 0.000 1.322 270 H CB -0.078 29.617 29.762 -0.112 0.000 1.388 270 H HN 0.163 nan 8.280 nan 0.000 0.538 271 R N 0.434 121.007 120.500 0.121 0.000 2.119 271 R HA -0.094 4.244 4.340 -0.003 0.000 0.222 271 R C 1.848 178.203 176.300 0.092 0.000 1.088 271 R CA 1.163 57.334 56.100 0.118 0.000 0.984 271 R CB -0.022 30.269 30.300 -0.015 0.000 0.884 271 R HN 0.180 nan 8.270 nan 0.000 0.447 272 Q N 1.458 121.275 119.800 0.029 0.000 2.170 272 Q HA -0.163 4.176 4.340 -0.003 0.000 0.203 272 Q C 1.818 177.848 176.000 0.050 0.000 0.976 272 Q CA 2.040 57.854 55.803 0.018 0.000 0.858 272 Q CB -0.034 28.690 28.738 -0.024 0.000 0.907 272 Q HN 0.627 nan 8.270 nan 0.000 0.433 273 E N -0.756 119.489 120.200 0.074 0.000 2.110 273 E HA -0.155 4.193 4.350 -0.003 0.000 0.193 273 E C 1.533 178.234 176.600 0.169 0.000 0.988 273 E CA 0.918 57.388 56.400 0.117 0.000 0.804 273 E CB -0.025 29.763 29.700 0.147 0.000 0.745 273 E HN 0.414 nan 8.360 nan 0.000 0.458 274 L N 0.333 121.679 121.223 0.206 0.000 2.270 274 L HA -0.013 4.325 4.340 -0.003 0.000 0.210 274 L C 2.336 179.271 176.870 0.107 0.000 1.104 274 L CA 0.299 55.236 54.840 0.162 0.000 0.804 274 L CB -0.141 42.022 42.059 0.174 0.000 0.937 274 L HN 0.213 nan 8.230 nan 0.000 0.450 275 I N -0.067 120.560 120.570 0.095 0.000 2.233 275 I HA -0.226 3.942 4.170 -0.003 0.000 0.243 275 I C 2.289 178.439 176.117 0.056 0.000 1.093 275 I CA 1.335 62.676 61.300 0.068 0.000 1.380 275 I CB -0.116 37.918 38.000 0.056 0.000 1.067 275 I HN 0.245 nan 8.210 nan 0.000 0.413 276 E N 0.595 120.828 120.200 0.055 0.000 2.158 276 E HA -0.054 4.295 4.350 -0.003 0.000 0.191 276 E C 0.617 177.247 176.600 0.050 0.000 0.982 276 E CA 0.619 57.046 56.400 0.045 0.000 0.823 276 E CB 0.206 29.928 29.700 0.037 0.000 0.766 276 E HN 0.366 nan 8.360 nan 0.000 0.468 277 R N 0.173 120.712 120.500 0.065 0.000 2.681 277 R HA 0.160 4.498 4.340 -0.003 0.000 0.277 277 R C -2.234 174.105 176.300 0.066 0.000 1.563 277 R CA -1.299 54.839 56.100 0.064 0.000 1.673 277 R CB 0.964 31.308 30.300 0.072 0.000 1.258 277 R HN -0.030 nan 8.270 nan 0.000 0.650 278 P HA -0.254 nan 4.420 nan 0.000 0.218 278 P C 0.378 177.705 177.300 0.044 0.000 1.152 278 P CA 1.423 64.553 63.100 0.050 0.000 0.857 278 P CB 0.362 32.089 31.700 0.045 0.000 0.787 279 E N -0.514 119.711 120.200 0.043 0.000 2.333 279 E HA -0.171 4.177 4.350 -0.003 0.000 0.198 279 E C 1.734 178.355 176.600 0.035 0.000 1.007 279 E CA 0.748 57.171 56.400 0.038 0.000 0.845 279 E CB -0.896 28.827 29.700 0.038 0.000 0.766 279 E HN 0.483 nan 8.360 nan 0.000 0.507 280 R N 0.835 121.358 120.500 0.039 0.000 2.310 280 R HA 0.176 4.514 4.340 -0.003 0.000 0.202 280 R C 1.571 177.850 176.300 -0.034 0.000 0.933 280 R CA 0.192 56.309 56.100 0.028 0.000 1.054 280 R CB -0.342 30.003 30.300 0.075 0.000 0.985 280 R HN 0.190 nan 8.270 nan 0.000 0.489 281 I N 1.977 122.531 120.570 -0.026 0.000 2.208 281 I HA -0.165 4.004 4.170 -0.003 0.000 0.245 281 I C -0.606 175.473 176.117 -0.062 0.000 1.097 281 I CA 1.178 62.441 61.300 -0.062 0.000 1.363 281 I CB -1.191 36.808 38.000 -0.002 0.000 1.051 281 I HN 0.114 nan 8.210 nan 0.000 0.413 282 P HA -0.194 nan 4.420 nan 0.000 0.215 282 P C 1.555 178.847 177.300 -0.013 0.000 1.157 282 P CA 1.960 65.063 63.100 0.006 0.000 0.868 282 P CB -0.016 31.700 31.700 0.026 0.000 0.788 283 A N -0.167 122.638 122.820 -0.025 0.000 1.902 283 A HA -0.128 4.190 4.320 -0.003 0.000 0.217 283 A C 2.312 179.832 177.584 -0.106 0.000 1.181 283 A CA 2.097 54.120 52.037 -0.023 0.000 0.623 283 A CB -1.631 17.377 19.000 0.013 0.000 0.818 283 A HN 0.186 nan 8.150 nan 0.000 0.443 284 A N -0.962 121.681 122.820 -0.295 0.000 1.902 284 A HA -0.227 4.091 4.320 -0.003 0.000 0.217 284 A C 2.404 179.788 177.584 -0.333 0.000 1.181 284 A CA 1.737 53.339 52.037 -0.725 0.000 0.623 284 A CB -1.487 16.778 19.000 -1.225 0.000 0.818 284 A HN 0.883 nan 8.150 nan 0.000 0.443 285 C N -0.612 118.600 119.300 -0.147 0.000 2.413 285 C HA -0.147 4.311 4.460 -0.003 0.000 0.276 285 C C 2.594 177.594 174.990 0.017 0.000 1.236 285 C CA 1.898 60.918 59.018 0.004 0.000 1.735 285 C CB -1.081 26.684 27.740 0.041 0.000 2.031 285 C HN 0.699 nan 8.230 nan 0.000 0.474 286 E N 0.610 120.812 120.200 0.002 0.000 2.077 286 E HA -0.199 4.150 4.350 -0.003 0.000 0.193 286 E C 2.054 178.644 176.600 -0.017 0.000 0.989 286 E CA 1.892 58.301 56.400 0.015 0.000 0.800 286 E CB -0.372 29.376 29.700 0.080 0.000 0.746 286 E HN 0.762 nan 8.360 nan 0.000 0.452 287 E N -0.007 120.196 120.200 0.005 0.000 2.077 287 E HA -0.129 4.220 4.350 -0.003 0.000 0.193 287 E C 1.928 178.516 176.600 -0.019 0.000 0.989 287 E CA 1.146 57.556 56.400 0.017 0.000 0.800 287 E CB -0.293 29.484 29.700 0.128 0.000 0.746 287 E HN 0.343 nan 8.360 nan 0.000 0.452 288 L N -0.097 121.166 121.223 0.066 0.000 2.093 288 L HA -0.114 4.224 4.340 -0.003 0.000 0.208 288 L C 2.459 179.527 176.870 0.330 0.000 1.085 288 L CA 0.730 55.707 54.840 0.227 0.000 0.755 288 L CB -0.344 41.907 42.059 0.319 0.000 0.904 288 L HN 0.226 nan 8.230 nan 0.000 0.435 289 L N -0.484 120.819 121.223 0.133 0.000 2.131 289 L HA -0.209 4.129 4.340 -0.003 0.000 0.210 289 L C 2.840 179.486 176.870 -0.374 0.000 1.092 289 L CA 1.085 55.792 54.840 -0.220 0.000 0.759 289 L CB -0.400 41.321 42.059 -0.565 0.000 0.903 289 L HN 0.277 nan 8.230 nan 0.000 0.435 290 R N 0.171 120.467 120.500 -0.340 0.000 2.052 290 R HA -0.169 4.169 4.340 -0.003 0.000 0.226 290 R C 2.471 178.582 176.300 -0.314 0.000 1.145 290 R CA 1.173 57.082 56.100 -0.318 0.000 0.952 290 R CB -0.113 30.098 30.300 -0.148 0.000 0.847 290 R HN 0.040 nan 8.270 nan 0.000 0.431 291 R N 0.207 120.464 120.500 -0.404 0.000 2.096 291 R HA -0.089 4.250 4.340 -0.003 0.000 0.235 291 R C 0.518 176.241 176.300 -0.963 0.000 1.127 291 R CA 1.607 57.261 56.100 -0.743 0.000 0.968 291 R CB -0.287 29.371 30.300 -1.071 0.000 0.861 291 R HN 0.278 nan 8.270 nan 0.000 0.440 292 F N 0.215 120.042 119.950 -0.205 0.000 2.963 292 F HA 0.408 4.934 4.527 -0.003 0.000 0.321 292 F C 0.348 176.014 175.800 -0.224 0.000 1.234 292 F CA -0.587 57.235 58.000 -0.297 0.000 1.296 292 F CB 0.291 39.105 39.000 -0.311 0.000 0.981 292 F HN -0.153 nan 8.300 nan 0.000 0.507 293 S N 1.830 117.413 115.700 -0.194 0.000 2.558 293 S HA 0.230 4.698 4.470 -0.003 0.000 0.288 293 S C 0.945 175.384 174.600 -0.267 0.000 1.318 293 S CA -0.128 57.930 58.200 -0.237 0.000 1.056 293 S CB 0.457 63.482 63.200 -0.291 0.000 0.853 293 S HN 0.588 nan 8.310 nan 0.000 0.505 294 L N 2.444 123.546 121.223 -0.201 0.000 3.360 294 L HA 0.557 4.896 4.340 -0.003 0.000 0.303 294 L C -0.744 176.006 176.870 -0.199 0.000 1.218 294 L CA -0.529 54.202 54.840 -0.181 0.000 1.059 294 L CB 0.213 42.320 42.059 0.079 0.000 1.468 294 L HN 0.309 nan 8.230 nan 0.000 0.614 295 V N 1.617 121.405 119.914 -0.209 0.000 2.612 295 V HA 0.834 4.952 4.120 -0.003 0.000 0.301 295 V C 0.295 176.258 176.094 -0.219 0.000 1.046 295 V CA -0.034 62.165 62.300 -0.169 0.000 0.946 295 V CB 1.418 33.186 31.823 -0.091 0.000 1.003 295 V HN 0.311 nan 8.190 nan 0.000 0.459 296 A N 3.093 125.810 122.820 -0.171 0.000 2.872 296 A HA 0.637 4.955 4.320 -0.003 0.000 0.305 296 A C -0.635 176.951 177.584 0.003 0.000 1.171 296 A CA -0.618 51.350 52.037 -0.115 0.000 0.782 296 A CB 0.348 19.192 19.000 -0.259 0.000 1.329 296 A HN 0.862 nan 8.150 nan 0.000 0.432 297 D N 1.023 121.479 120.400 0.094 0.000 2.666 297 D HA 0.854 5.492 4.640 -0.003 0.000 0.252 297 D C 0.537 176.940 176.300 0.171 0.000 1.143 297 D CA 0.113 54.218 54.000 0.175 0.000 1.096 297 D CB 1.287 42.290 40.800 0.338 0.000 1.260 297 D HN 0.679 nan 8.370 nan 0.000 0.633 298 G N -1.540 107.347 108.800 0.145 0.000 2.793 298 G HA2 0.573 4.531 3.960 -0.003 0.000 0.248 298 G HA3 0.573 4.531 3.960 -0.003 0.000 0.248 298 G C -1.203 173.715 174.900 0.031 0.000 1.198 298 G CA -0.692 44.441 45.100 0.055 0.000 0.865 298 G HN 0.592 nan 8.290 nan 0.000 0.534 299 R N -1.635 118.872 120.500 0.012 0.000 2.766 299 R HA 0.708 5.047 4.340 -0.003 0.000 0.270 299 R C -1.711 174.661 176.300 0.119 0.000 1.035 299 R CA -0.615 55.525 56.100 0.066 0.000 0.911 299 R CB 2.241 32.597 30.300 0.094 0.000 1.243 299 R HN 0.541 nan 8.270 nan 0.000 0.460 300 I N 2.153 122.803 120.570 0.134 0.000 2.498 300 I HA 0.348 4.516 4.170 -0.003 0.000 0.290 300 I C -0.886 175.310 176.117 0.133 0.000 1.032 300 I CA -1.003 60.381 61.300 0.140 0.000 1.073 300 I CB 1.219 39.273 38.000 0.090 0.000 1.251 300 I HN 0.387 nan 8.210 nan 0.000 0.426 301 L N 6.660 127.970 121.223 0.146 0.000 2.513 301 L HA 0.050 4.388 4.340 -0.003 0.000 0.272 301 L C 1.653 178.531 176.870 0.013 0.000 1.187 301 L CA 0.632 55.502 54.840 0.051 0.000 0.895 301 L CB 0.853 42.970 42.059 0.096 0.000 1.147 301 L HN 0.783 nan 8.230 nan 0.000 0.483 302 T N -1.448 113.072 114.554 -0.057 0.000 3.088 302 T HA 0.071 4.420 4.350 -0.003 0.000 0.259 302 T C 0.705 175.377 174.700 -0.046 0.000 1.122 302 T CA 0.451 62.519 62.100 -0.054 0.000 1.095 302 T CB 0.136 68.943 68.868 -0.102 0.000 0.930 302 T HN 0.663 nan 8.240 nan 0.000 0.508 303 S N -0.505 115.177 115.700 -0.030 0.000 2.627 303 S HA 0.383 4.851 4.470 -0.003 0.000 0.268 303 S C -2.192 172.433 174.600 0.041 0.000 1.130 303 S CA -1.151 57.050 58.200 0.002 0.000 0.819 303 S CB 0.633 63.826 63.200 -0.012 0.000 1.100 303 S HN 0.023 nan 8.310 nan 0.000 0.465 304 D N 1.423 121.850 120.400 0.044 0.000 2.434 304 D HA 0.455 5.094 4.640 -0.003 0.000 0.252 304 D C -0.951 175.428 176.300 0.132 0.000 1.185 304 D CA 1.101 55.135 54.000 0.056 0.000 0.886 304 D CB -0.041 40.774 40.800 0.024 0.000 1.148 304 D HN 0.487 nan 8.370 nan 0.000 0.483 305 Y N 1.210 121.464 120.300 -0.076 0.000 2.479 305 Y HA 0.221 4.769 4.550 -0.003 0.000 0.338 305 Y C -1.000 174.850 175.900 -0.082 0.000 1.055 305 Y CA -1.136 56.881 58.100 -0.139 0.000 1.023 305 Y CB 1.518 39.787 38.460 -0.317 0.000 1.287 305 Y HN 0.250 nan 8.280 nan 0.000 0.447 306 E N 5.920 125.865 120.200 -0.424 0.000 2.115 306 E HA 0.253 4.602 4.350 -0.003 0.000 0.282 306 E C -1.954 174.228 176.600 -0.697 0.000 0.987 306 E CA -0.440 55.720 56.400 -0.400 0.000 0.797 306 E CB 0.617 30.195 29.700 -0.204 0.000 1.086 306 E HN 0.482 nan 8.360 nan 0.000 0.397 307 F N 5.132 124.707 119.950 -0.624 0.000 2.445 307 F HA 0.238 4.763 4.527 -0.003 0.000 0.348 307 F C -0.090 175.659 175.800 -0.085 0.000 1.125 307 F CA -0.651 57.102 58.000 -0.412 0.000 0.983 307 F CB 0.321 39.182 39.000 -0.230 0.000 1.198 307 F HN 0.630 nan 8.300 nan 0.000 0.436 308 H N 4.121 122.873 119.070 -0.529 0.000 2.604 308 H HA -0.194 4.361 4.556 -0.003 0.000 0.321 308 H C 1.426 176.604 175.328 -0.251 0.000 1.132 308 H CA 0.863 56.653 56.048 -0.430 0.000 1.129 308 H CB -1.005 28.412 29.762 -0.575 0.000 1.526 308 H HN 1.157 nan 8.280 nan 0.000 0.415 309 G N -0.731 107.993 108.800 -0.127 0.000 2.196 309 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.268 309 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.268 309 G C 0.320 175.186 174.900 -0.057 0.000 0.975 309 G CA 0.435 45.489 45.100 -0.076 0.000 0.648 309 G HN 0.483 nan 8.290 nan 0.000 0.538 310 V N 0.612 120.468 119.914 -0.096 0.000 2.398 310 V HA 0.570 4.689 4.120 -0.003 0.000 0.286 310 V C 0.370 176.380 176.094 -0.141 0.000 1.026 310 V CA -0.741 61.483 62.300 -0.127 0.000 0.868 310 V CB 1.798 33.467 31.823 -0.256 0.000 0.982 310 V HN 0.366 nan 8.190 nan 0.000 0.443 311 Q N 4.785 124.556 119.800 -0.048 0.000 2.307 311 Q HA 0.484 4.822 4.340 -0.003 0.000 0.259 311 Q C -1.170 174.884 176.000 0.090 0.000 0.998 311 Q CA 0.323 56.136 55.803 0.016 0.000 0.923 311 Q CB 0.594 29.385 28.738 0.088 0.000 1.196 311 Q HN 0.691 nan 8.270 nan 0.000 0.416 312 L N 3.538 124.773 121.223 0.021 0.000 2.334 312 L HA 0.609 4.947 4.340 -0.003 0.000 0.276 312 L C 0.019 176.957 176.870 0.112 0.000 1.014 312 L CA -0.948 53.965 54.840 0.121 0.000 0.815 312 L CB 1.863 43.906 42.059 -0.027 0.000 1.268 312 L HN 0.455 nan 8.230 nan 0.000 0.428 313 K N 1.653 122.124 120.400 0.119 0.000 2.203 313 K HA 0.323 4.642 4.320 -0.003 0.000 0.251 313 K C -0.569 176.071 176.600 0.066 0.000 0.944 313 K CA -0.969 55.292 56.287 -0.044 0.000 0.829 313 K CB 2.314 34.586 32.500 -0.379 0.000 1.125 313 K HN 0.407 nan 8.250 nan 0.000 0.430 314 K N 0.600 121.021 120.400 0.035 0.000 2.550 314 K HA -0.132 4.187 4.320 -0.003 0.000 0.280 314 K C 0.675 177.325 176.600 0.084 0.000 0.987 314 K CA 1.630 57.949 56.287 0.052 0.000 1.048 314 K CB -0.013 32.502 32.500 0.024 0.000 0.879 314 K HN 0.820 nan 8.250 nan 0.000 0.491 315 G N 2.987 111.851 108.800 0.107 0.000 2.217 315 G HA2 -0.216 3.743 3.960 -0.003 0.000 0.246 315 G HA3 -0.216 3.743 3.960 -0.003 0.000 0.246 315 G C -0.403 174.618 174.900 0.202 0.000 0.990 315 G CA 0.168 45.345 45.100 0.128 0.000 0.627 315 G HN 0.730 nan 8.290 nan 0.000 0.522 316 D N 1.757 122.329 120.400 0.286 0.000 2.424 316 D HA 0.420 5.059 4.640 -0.003 0.000 0.244 316 D C 0.920 177.462 176.300 0.404 0.000 1.134 316 D CA 0.473 54.744 54.000 0.452 0.000 0.881 316 D CB 0.579 41.805 40.800 0.709 0.000 1.191 316 D HN 0.534 nan 8.370 nan 0.000 0.445 317 Q N 0.944 120.968 119.800 0.373 0.000 2.227 317 Q HA 0.597 4.936 4.340 -0.003 0.000 0.245 317 Q C -0.260 175.955 176.000 0.357 0.000 0.926 317 Q CA -0.540 55.424 55.803 0.268 0.000 0.895 317 Q CB 2.316 31.142 28.738 0.147 0.000 1.230 317 Q HN 0.466 nan 8.270 nan 0.000 0.450 318 I N 2.276 122.997 120.570 0.252 0.000 2.529 318 I HA 0.241 4.410 4.170 -0.003 0.000 0.284 318 I C -1.361 174.803 176.117 0.078 0.000 1.088 318 I CA -0.650 60.802 61.300 0.253 0.000 1.062 318 I CB 0.908 39.058 38.000 0.250 0.000 1.218 318 I HN 0.542 nan 8.210 nan 0.000 0.442 319 L N 8.020 129.286 121.223 0.073 0.000 2.410 319 L HA 0.319 4.657 4.340 -0.003 0.000 0.273 319 L C -0.952 175.927 176.870 0.015 0.000 1.152 319 L CA -0.095 54.753 54.840 0.013 0.000 0.855 319 L CB 0.746 42.819 42.059 0.023 0.000 1.129 319 L HN 0.644 nan 8.230 nan 0.000 0.463 320 L N 7.462 128.674 121.223 -0.017 0.000 2.556 320 L HA 0.316 4.655 4.340 -0.003 0.000 0.243 320 L C -2.129 174.810 176.870 0.114 0.000 1.331 320 L CA -1.675 53.126 54.840 -0.064 0.000 0.927 320 L CB 1.088 42.872 42.059 -0.460 0.000 1.219 320 L HN 0.452 nan 8.230 nan 0.000 0.490 321 P HA -0.041 nan 4.420 nan 0.000 0.257 321 P C 0.145 177.443 177.300 -0.003 0.000 1.189 321 P CA 0.209 63.327 63.100 0.029 0.000 0.780 321 P CB 1.146 32.877 31.700 0.051 0.000 0.772 322 Q N 3.565 123.356 119.800 -0.014 0.000 2.135 322 Q HA -0.199 4.139 4.340 -0.003 0.000 0.204 322 Q C 2.230 178.151 176.000 -0.132 0.000 0.981 322 Q CA 2.333 58.105 55.803 -0.051 0.000 0.856 322 Q CB -0.787 27.892 28.738 -0.098 0.000 0.902 322 Q HN 0.630 nan 8.270 nan 0.000 0.425 323 M N -1.582 117.881 119.600 -0.229 0.000 2.279 323 M HA -0.113 4.365 4.480 -0.003 0.000 0.264 323 M C 1.419 177.592 176.300 -0.212 0.000 1.062 323 M CA 1.623 56.752 55.300 -0.283 0.000 1.099 323 M CB -0.228 32.098 32.600 -0.457 0.000 1.394 323 M HN 0.113 nan 8.290 nan 0.000 0.426 324 L N 0.040 121.172 121.223 -0.152 0.000 2.109 324 L HA -0.085 4.253 4.340 -0.003 0.000 0.207 324 L C 2.615 179.435 176.870 -0.082 0.000 1.086 324 L CA 1.000 55.783 54.840 -0.096 0.000 0.760 324 L CB -0.768 41.260 42.059 -0.051 0.000 0.910 324 L HN 0.436 nan 8.230 nan 0.000 0.437 325 S N 0.492 116.150 115.700 -0.071 0.000 2.369 325 S HA -0.211 4.257 4.470 -0.003 0.000 0.225 325 S C 1.959 176.521 174.600 -0.063 0.000 1.043 325 S CA 1.633 59.794 58.200 -0.065 0.000 1.074 325 S CB -0.812 62.347 63.200 -0.068 0.000 0.962 325 S HN 0.616 nan 8.310 nan 0.000 0.433 326 G N 0.783 109.549 108.800 -0.057 0.000 2.471 326 G HA2 -0.028 3.930 3.960 -0.003 0.000 0.219 326 G HA3 -0.028 3.930 3.960 -0.003 0.000 0.219 326 G C 1.176 176.026 174.900 -0.083 0.000 1.125 326 G CA 0.337 45.409 45.100 -0.047 0.000 0.775 326 G HN 0.456 nan 8.290 nan 0.000 0.548 327 L N 0.083 121.245 121.223 -0.101 0.000 2.446 327 L HA 0.151 4.489 4.340 -0.003 0.000 0.219 327 L C 0.733 177.559 176.870 -0.073 0.000 1.116 327 L CA -0.275 54.503 54.840 -0.103 0.000 0.844 327 L CB -0.070 41.920 42.059 -0.115 0.000 0.970 327 L HN 0.037 nan 8.230 nan 0.000 0.457 328 D N 1.594 121.955 120.400 -0.065 0.000 2.450 328 D HA -0.088 4.550 4.640 -0.003 0.000 0.247 328 D C 1.280 177.553 176.300 -0.044 0.000 1.162 328 D CA 0.121 54.089 54.000 -0.054 0.000 0.879 328 D CB 1.083 41.850 40.800 -0.055 0.000 1.163 328 D HN 0.364 nan 8.370 nan 0.000 0.472 329 E N 3.149 123.327 120.200 -0.036 0.000 2.265 329 E HA -0.206 4.142 4.350 -0.003 0.000 0.196 329 E C 1.124 177.710 176.600 -0.023 0.000 0.996 329 E CA 0.699 57.083 56.400 -0.027 0.000 0.832 329 E CB -0.031 29.657 29.700 -0.021 0.000 0.756 329 E HN 0.359 nan 8.360 nan 0.000 0.491 330 R N 0.306 120.790 120.500 -0.027 0.000 2.313 330 R HA 0.097 4.435 4.340 -0.003 0.000 0.199 330 R C 1.460 177.745 176.300 -0.024 0.000 0.958 330 R CA 0.647 56.733 56.100 -0.024 0.000 1.047 330 R CB 0.229 30.514 30.300 -0.025 0.000 0.955 330 R HN 0.307 nan 8.270 nan 0.000 0.481 331 E N -0.661 119.522 120.200 -0.029 0.000 2.391 331 E HA 0.151 4.499 4.350 -0.003 0.000 0.206 331 E C -0.334 176.252 176.600 -0.023 0.000 0.851 331 E CA 0.172 56.554 56.400 -0.030 0.000 1.059 331 E CB 0.713 30.388 29.700 -0.042 0.000 1.065 331 E HN 0.170 nan 8.360 nan 0.000 0.512 332 N N 0.073 118.759 118.700 -0.022 0.000 2.500 332 N HA 0.221 4.960 4.740 -0.003 0.000 0.291 332 N C 0.079 175.583 175.510 -0.009 0.000 1.092 332 N CA 0.113 53.155 53.050 -0.014 0.000 0.890 332 N CB 1.982 40.456 38.487 -0.021 0.000 1.466 332 N HN -0.039 nan 8.380 nan 0.000 0.507 333 A N 1.309 124.129 122.820 0.000 0.000 1.896 333 A HA -0.182 4.136 4.320 -0.003 0.000 0.220 333 A C 0.914 178.501 177.584 0.005 0.000 1.206 333 A CA 1.453 53.492 52.037 0.003 0.000 0.647 333 A CB -0.250 18.755 19.000 0.009 0.000 0.828 333 A HN 0.688 nan 8.150 nan 0.000 0.455 334 C N 0.117 119.430 119.300 0.021 0.000 3.075 334 C HA 0.339 4.797 4.460 -0.003 0.000 0.262 334 C C -0.861 174.151 174.990 0.036 0.000 1.371 334 C CA -0.650 58.386 59.018 0.030 0.000 1.594 334 C CB 0.246 28.012 27.740 0.043 0.000 1.849 334 C HN 0.550 nan 8.230 nan 0.000 0.475 335 P HA -0.240 nan 4.420 nan 0.000 0.221 335 P C 1.374 178.633 177.300 -0.069 0.000 1.160 335 P CA 2.013 65.088 63.100 -0.042 0.000 0.933 335 P CB 0.036 31.708 31.700 -0.047 0.000 0.793 336 M N -2.155 117.422 119.600 -0.040 0.000 2.659 336 M HA 0.016 4.495 4.480 -0.003 0.000 0.243 336 M C 0.931 177.218 176.300 -0.022 0.000 1.111 336 M CA 0.358 55.622 55.300 -0.060 0.000 1.070 336 M CB -2.013 30.574 32.600 -0.021 0.000 1.525 336 M HN 0.072 nan 8.290 nan 0.000 0.517 337 H N 0.418 119.436 119.070 -0.085 0.000 2.527 337 H HA 0.402 4.957 4.556 -0.003 0.000 0.321 337 H C -1.013 174.250 175.328 -0.108 0.000 1.087 337 H CA -0.460 55.553 56.048 -0.058 0.000 1.337 337 H CB 0.901 30.653 29.762 -0.016 0.000 1.440 337 H HN -0.164 nan 8.280 nan 0.000 0.490 338 V N 5.992 125.537 119.914 -0.614 0.000 2.368 338 V HA 0.129 4.247 4.120 -0.003 0.000 0.266 338 V C -0.087 175.610 176.094 -0.661 0.000 1.045 338 V CA -0.297 61.640 62.300 -0.606 0.000 0.899 338 V CB 0.676 32.029 31.823 -0.782 0.000 1.006 338 V HN 0.801 nan 8.190 nan 0.000 0.470 339 D N 4.400 124.601 120.400 -0.332 0.000 2.440 339 D HA 0.339 4.977 4.640 -0.003 0.000 0.252 339 D C 0.548 176.927 176.300 0.131 0.000 1.180 339 D CA -0.579 53.341 54.000 -0.133 0.000 0.894 339 D CB 1.017 41.813 40.800 -0.006 0.000 1.111 339 D HN 0.200 nan 8.370 nan 0.000 0.544 340 F N 1.363 121.346 119.950 0.055 0.000 2.269 340 F HA -0.064 4.461 4.527 -0.002 0.000 0.301 340 F C 2.263 178.095 175.800 0.052 0.000 1.082 340 F CA 0.546 58.582 58.000 0.061 0.000 1.360 340 F CB -0.735 38.328 39.000 0.104 0.000 1.041 340 F HN 0.300 nan 8.300 nan 0.000 0.512 341 S N -0.857 114.983 115.700 0.234 0.000 2.605 341 S HA 0.036 4.505 4.470 -0.003 0.000 0.217 341 S C 0.910 175.575 174.600 0.108 0.000 0.958 341 S CA -0.426 57.862 58.200 0.147 0.000 0.919 341 S CB -0.354 62.916 63.200 0.117 0.000 0.780 341 S HN 0.158 nan 8.310 nan 0.000 0.507 342 R N 1.709 122.275 120.500 0.109 0.000 2.486 342 R HA -0.052 4.286 4.340 -0.003 0.000 0.303 342 R C 0.825 177.165 176.300 0.066 0.000 0.958 342 R CA 0.224 56.371 56.100 0.079 0.000 1.077 342 R CB 0.293 30.635 30.300 0.070 0.000 0.921 342 R HN 0.270 nan 8.270 nan 0.000 0.406 343 Q N 2.345 122.176 119.800 0.053 0.000 2.170 343 Q HA -0.076 4.262 4.340 -0.003 0.000 0.203 343 Q C 0.277 176.298 176.000 0.035 0.000 0.976 343 Q CA 1.441 57.270 55.803 0.043 0.000 0.858 343 Q CB 0.176 28.936 28.738 0.036 0.000 0.907 343 Q HN 0.231 nan 8.270 nan 0.000 0.433 344 K N 0.863 121.281 120.400 0.031 0.000 2.752 344 K HA 0.225 4.543 4.320 -0.003 0.000 0.199 344 K C -1.541 175.070 176.600 0.019 0.000 1.069 344 K CA -0.406 55.893 56.287 0.020 0.000 1.033 344 K CB 1.296 33.803 32.500 0.010 0.000 1.229 344 K HN -0.088 nan 8.250 nan 0.000 0.572 345 V N 2.569 122.502 119.914 0.033 0.000 2.377 345 V HA 0.026 4.144 4.120 -0.003 0.000 0.254 345 V C 0.693 176.804 176.094 0.028 0.000 1.060 345 V CA 0.050 62.383 62.300 0.054 0.000 1.068 345 V CB 0.319 32.198 31.823 0.093 0.000 1.113 345 V HN 0.522 nan 8.190 nan 0.000 0.484 346 S N 5.399 121.098 115.700 -0.002 0.000 2.457 346 S HA 0.693 5.161 4.470 -0.003 0.000 0.289 346 S C -0.495 174.084 174.600 -0.035 0.000 1.163 346 S CA -0.454 57.703 58.200 -0.072 0.000 1.078 346 S CB 0.283 63.450 63.200 -0.055 0.000 0.987 346 S HN 1.085 nan 8.310 nan 0.000 0.482 347 H N 0.161 119.185 119.070 -0.078 0.000 2.917 347 H HA 0.522 5.076 4.556 -0.003 0.000 0.299 347 H C -0.489 174.771 175.328 -0.113 0.000 1.418 347 H CA -0.322 55.659 56.048 -0.112 0.000 1.138 347 H CB 0.678 30.356 29.762 -0.140 0.000 1.830 347 H HN 0.322 nan 8.280 nan 0.000 0.514 348 T N -3.052 111.566 114.554 0.107 0.000 3.516 348 T HA 0.172 4.520 4.350 -0.003 0.000 0.300 348 T C 0.439 175.164 174.700 0.041 0.000 0.995 348 T CA 0.144 62.270 62.100 0.044 0.000 0.982 348 T CB -0.482 68.350 68.868 -0.060 0.000 1.199 348 T HN 0.610 nan 8.240 nan 0.000 0.481 349 T N 1.455 116.049 114.554 0.066 0.000 2.778 349 T HA -0.008 4.340 4.350 -0.003 0.000 0.269 349 T C 0.511 174.969 174.700 -0.403 0.000 1.050 349 T CA 1.365 63.248 62.100 -0.361 0.000 1.137 349 T CB -0.403 67.971 68.868 -0.823 0.000 0.860 349 T HN 0.480 nan 8.240 nan 0.000 0.468 350 F N 0.931 120.875 119.950 -0.011 0.000 2.641 350 F HA 0.481 5.007 4.527 -0.002 0.000 0.302 350 F C 1.598 177.360 175.800 -0.063 0.000 1.098 350 F CA -0.259 57.710 58.000 -0.052 0.000 1.318 350 F CB -0.306 38.665 39.000 -0.048 0.000 1.035 350 F HN 0.302 nan 8.300 nan 0.000 0.551 351 G N -0.120 108.701 108.800 0.035 0.000 2.549 351 G HA2 0.022 3.980 3.960 -0.003 0.000 0.404 351 G HA3 0.022 3.980 3.960 -0.003 0.000 0.404 351 G C -1.632 173.262 174.900 -0.010 0.000 1.292 351 G CA -0.757 44.277 45.100 -0.109 0.000 0.935 351 G HN 0.473 nan 8.290 nan 0.000 0.512 352 H N -1.061 117.855 119.070 -0.257 0.000 3.094 352 H HA 0.689 5.244 4.556 -0.003 0.000 0.346 352 H C 0.525 175.851 175.328 -0.002 0.000 1.238 352 H CA 1.921 57.917 56.048 -0.087 0.000 1.209 352 H CB 1.299 31.048 29.762 -0.023 0.000 1.911 352 H HN 2.662 nan 8.280 nan 0.000 0.540 353 G N 1.073 109.668 108.800 -0.340 0.000 2.508 353 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.220 353 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.220 353 G C 1.106 175.978 174.900 -0.047 0.000 1.287 353 G CA 0.542 45.565 45.100 -0.128 0.000 0.916 353 G HN 1.406 nan 8.290 nan 0.000 0.574 354 S N -0.937 114.763 115.700 -0.001 0.000 2.474 354 S HA -0.047 4.422 4.470 -0.003 0.000 0.235 354 S C 1.324 175.803 174.600 -0.202 0.000 0.997 354 S CA 1.858 59.981 58.200 -0.127 0.000 0.949 354 S CB -0.271 62.781 63.200 -0.247 0.000 0.766 354 S HN 0.741 nan 8.310 nan 0.000 0.517 355 H N 0.494 119.561 119.070 -0.005 0.000 2.537 355 H HA 0.338 4.892 4.556 -0.003 0.000 0.295 355 H C 0.041 175.357 175.328 -0.019 0.000 1.054 355 H CA -0.530 55.517 56.048 -0.001 0.000 1.156 355 H CB -0.132 29.645 29.762 0.024 0.000 1.468 355 H HN 0.309 nan 8.280 nan 0.000 0.551 356 L N 1.781 123.031 121.223 0.046 0.000 2.601 356 L HA -0.094 4.245 4.340 -0.003 0.000 0.277 356 L C 0.569 177.443 176.870 0.006 0.000 1.219 356 L CA 0.217 55.072 54.840 0.025 0.000 0.915 356 L CB -0.100 41.961 42.059 0.003 0.000 1.160 356 L HN 0.325 nan 8.230 nan 0.000 0.494 357 C N 6.166 125.470 119.300 0.006 0.000 2.334 357 C HA -0.048 4.411 4.460 -0.003 0.000 0.395 357 C C 1.850 176.734 174.990 -0.178 0.000 1.507 357 C CA -0.122 58.859 59.018 -0.062 0.000 1.494 357 C CB -1.235 26.469 27.740 -0.060 0.000 2.509 357 C HN 0.877 nan 8.230 nan 0.000 0.599 358 L N 5.061 126.217 121.223 -0.112 0.000 2.529 358 L HA 0.201 4.539 4.340 -0.003 0.000 0.223 358 L C 2.346 179.126 176.870 -0.149 0.000 1.113 358 L CA 1.042 55.818 54.840 -0.107 0.000 0.861 358 L CB -0.365 41.685 42.059 -0.016 0.000 1.012 358 L HN 0.947 nan 8.230 nan 0.000 0.461 359 G N -0.345 108.349 108.800 -0.176 0.000 3.042 359 G HA2 -0.079 3.879 3.960 -0.003 0.000 0.212 359 G HA3 -0.079 3.879 3.960 -0.003 0.000 0.212 359 G C 1.395 176.104 174.900 -0.318 0.000 1.166 359 G CA 0.018 45.021 45.100 -0.162 0.000 0.767 359 G HN 0.497 nan 8.290 nan 0.000 0.546 360 Q N 0.119 119.536 119.800 -0.639 0.000 2.152 360 Q HA -0.235 4.103 4.340 -0.003 0.000 0.206 360 Q C 1.832 177.451 176.000 -0.635 0.000 0.985 360 Q CA 1.506 56.667 55.803 -1.071 0.000 0.863 360 Q CB -0.666 27.009 28.738 -1.771 0.000 0.904 360 Q HN 0.470 nan 8.270 nan 0.000 0.422 361 H N 0.493 119.407 119.070 -0.260 0.000 2.387 361 H HA -0.080 4.474 4.556 -0.002 0.000 0.299 361 H C 2.189 177.469 175.328 -0.080 0.000 1.090 361 H CA 1.465 57.433 56.048 -0.133 0.000 1.332 361 H CB -0.222 29.485 29.762 -0.091 0.000 1.386 361 H HN 0.287 nan 8.280 nan 0.000 0.516 362 L N 1.119 122.348 121.223 0.010 0.000 2.056 362 L HA 0.011 4.349 4.340 -0.003 0.000 0.207 362 L C 2.536 179.407 176.870 0.002 0.000 1.078 362 L CA 1.670 56.517 54.840 0.012 0.000 0.749 362 L CB -0.860 41.201 42.059 0.003 0.000 0.901 362 L HN 0.160 nan 8.230 nan 0.000 0.433 363 A N -0.113 122.682 122.820 -0.042 0.000 1.865 363 A HA -0.241 4.077 4.320 -0.003 0.000 0.217 363 A C 2.441 180.066 177.584 0.067 0.000 1.191 363 A CA 1.978 54.022 52.037 0.011 0.000 0.623 363 A CB -0.621 18.389 19.000 0.016 0.000 0.826 363 A HN 0.500 nan 8.150 nan 0.000 0.444 364 R N -1.185 119.344 120.500 0.047 0.000 2.091 364 R HA -0.112 4.226 4.340 -0.003 0.000 0.238 364 R C 2.370 178.739 176.300 0.115 0.000 1.136 364 R CA 1.340 57.495 56.100 0.091 0.000 0.959 364 R CB -0.303 30.046 30.300 0.082 0.000 0.856 364 R HN 0.331 nan 8.270 nan 0.000 0.437 365 R N 1.015 121.578 120.500 0.105 0.000 2.096 365 R HA -0.106 4.232 4.340 -0.003 0.000 0.235 365 R C 1.962 178.375 176.300 0.189 0.000 1.127 365 R CA 1.354 57.530 56.100 0.126 0.000 0.968 365 R CB -0.463 29.898 30.300 0.102 0.000 0.861 365 R HN 0.450 nan 8.270 nan 0.000 0.440 366 E N 0.094 120.411 120.200 0.195 0.000 2.150 366 E HA -0.072 4.277 4.350 -0.003 0.000 0.193 366 E C 2.024 178.889 176.600 0.442 0.000 0.985 366 E CA 0.810 57.414 56.400 0.339 0.000 0.814 366 E CB -0.070 29.718 29.700 0.147 0.000 0.752 366 E HN 0.277 nan 8.360 nan 0.000 0.466 367 I N 0.627 121.382 120.570 0.308 0.000 2.233 367 I HA -0.217 3.951 4.170 -0.003 0.000 0.243 367 I C 2.251 178.508 176.117 0.233 0.000 1.093 367 I CA 0.865 62.352 61.300 0.311 0.000 1.380 367 I CB -0.097 38.081 38.000 0.297 0.000 1.067 367 I HN 0.076 nan 8.210 nan 0.000 0.413 368 I N 0.059 120.739 120.570 0.185 0.000 2.286 368 I HA -0.237 3.931 4.170 -0.003 0.000 0.248 368 I C 2.468 178.668 176.117 0.138 0.000 1.115 368 I CA 1.086 62.467 61.300 0.135 0.000 1.392 368 I CB -0.232 37.832 38.000 0.108 0.000 1.065 368 I HN 0.027 nan 8.210 nan 0.000 0.418 369 V N 0.368 120.389 119.914 0.179 0.000 2.427 369 V HA -0.248 3.871 4.120 -0.003 0.000 0.248 369 V C 2.473 178.636 176.094 0.116 0.000 1.051 369 V CA 2.285 64.681 62.300 0.160 0.000 1.048 369 V CB -0.778 31.180 31.823 0.226 0.000 0.666 369 V HN 0.458 nan 8.190 nan 0.000 0.456 370 T N 0.638 115.279 114.554 0.146 0.000 2.708 370 T HA -0.144 4.204 4.350 -0.003 0.000 0.266 370 T C 1.891 176.632 174.700 0.068 0.000 1.037 370 T CA 1.634 63.779 62.100 0.077 0.000 1.146 370 T CB -0.311 68.668 68.868 0.185 0.000 0.865 370 T HN 0.298 nan 8.240 nan 0.000 0.435 371 L N 0.711 121.986 121.223 0.087 0.000 2.042 371 L HA -0.119 4.219 4.340 -0.003 0.000 0.210 371 L C 2.734 179.664 176.870 0.099 0.000 1.076 371 L CA 1.481 56.368 54.840 0.078 0.000 0.749 371 L CB -0.527 41.572 42.059 0.066 0.000 0.893 371 L HN 0.222 nan 8.230 nan 0.000 0.432 372 K N 0.004 120.456 120.400 0.086 0.000 2.025 372 K HA -0.159 4.160 4.320 -0.003 0.000 0.207 372 K C 1.967 178.605 176.600 0.064 0.000 1.049 372 K CA 1.200 57.532 56.287 0.075 0.000 0.933 372 K CB 0.141 32.684 32.500 0.071 0.000 0.714 372 K HN 0.184 nan 8.250 nan 0.000 0.438 373 E N -0.124 120.109 120.200 0.054 0.000 2.285 373 E HA -0.171 4.177 4.350 -0.003 0.000 0.194 373 E C 1.597 178.184 176.600 -0.022 0.000 0.997 373 E CA 0.508 56.915 56.400 0.012 0.000 0.845 373 E CB -0.138 29.557 29.700 -0.008 0.000 0.782 373 E HN 0.523 nan 8.360 nan 0.000 0.491 374 W N 1.285 122.481 121.300 -0.173 0.000 2.501 374 W HA -0.008 4.650 4.660 -0.003 0.000 0.309 374 W C 1.780 178.194 176.519 -0.176 0.000 1.165 374 W CA 0.610 57.801 57.345 -0.257 0.000 1.381 374 W CB -0.434 28.818 29.460 -0.347 0.000 1.142 374 W HN -0.015 nan 8.180 nan 0.000 0.509 375 L N 0.623 121.987 121.223 0.235 0.000 2.127 375 L HA -0.245 4.094 4.340 -0.003 0.000 0.211 375 L C 2.361 179.257 176.870 0.042 0.000 1.089 375 L CA 1.800 56.750 54.840 0.184 0.000 0.757 375 L CB -1.249 40.919 42.059 0.181 0.000 0.899 375 L HN -0.101 nan 8.230 nan 0.000 0.434 376 T N -0.854 113.704 114.554 0.007 0.000 2.867 376 T HA -0.127 4.222 4.350 -0.003 0.000 0.268 376 T C 2.023 176.676 174.700 -0.079 0.000 1.057 376 T CA 1.229 63.318 62.100 -0.020 0.000 1.136 376 T CB -0.010 68.856 68.868 -0.003 0.000 0.874 376 T HN 0.336 nan 8.240 nan 0.000 0.466 377 R N -0.299 120.096 120.500 -0.175 0.000 2.167 377 R HA 0.349 4.688 4.340 -0.003 0.000 0.201 377 R C 0.363 176.455 176.300 -0.347 0.000 1.024 377 R CA 0.524 56.474 56.100 -0.250 0.000 1.053 377 R CB 0.586 30.697 30.300 -0.316 0.000 0.987 377 R HN 0.288 nan 8.270 nan 0.000 0.493 378 I N 2.540 122.812 120.570 -0.497 0.000 2.782 378 I HA 0.198 4.367 4.170 -0.003 0.000 0.279 378 I C -1.978 174.067 176.117 -0.120 0.000 1.247 378 I CA -1.592 59.373 61.300 -0.558 0.000 1.062 378 I CB 2.007 39.221 38.000 -1.310 0.000 1.421 378 I HN -0.117 nan 8.210 nan 0.000 0.558 379 P HA -0.056 nan 4.420 nan 0.000 0.222 379 P C 0.201 177.585 177.300 0.140 0.000 1.153 379 P CA 1.076 64.246 63.100 0.116 0.000 0.798 379 P CB 0.551 32.277 31.700 0.043 0.000 0.796 380 D N 0.128 120.611 120.400 0.139 0.000 2.303 380 D HA 0.413 5.052 4.640 -0.003 0.000 0.236 380 D C -0.607 175.876 176.300 0.306 0.000 1.068 380 D CA -0.553 53.516 54.000 0.116 0.000 0.830 380 D CB 0.619 41.476 40.800 0.095 0.000 1.109 380 D HN -0.024 nan 8.370 nan 0.000 0.496 381 F N 0.239 120.248 119.950 0.099 0.000 2.807 381 F HA 0.629 5.154 4.527 -0.003 0.000 0.316 381 F C -1.271 174.606 175.800 0.129 0.000 1.162 381 F CA -0.970 57.146 58.000 0.192 0.000 0.910 381 F CB 0.735 39.873 39.000 0.230 0.000 1.314 381 F HN 0.187 nan 8.300 nan 0.000 0.454 382 S N 0.755 116.698 115.700 0.405 0.000 2.672 382 S HA 0.673 5.142 4.470 -0.003 0.000 0.271 382 S C -1.560 173.176 174.600 0.227 0.000 1.171 382 S CA -1.107 57.204 58.200 0.186 0.000 0.817 382 S CB 1.339 64.584 63.200 0.075 0.000 1.150 382 S HN 0.802 nan 8.310 nan 0.000 0.478 383 I N 2.097 122.739 120.570 0.119 0.000 2.648 383 I HA 0.340 4.508 4.170 -0.003 0.000 0.284 383 I C 1.393 177.564 176.117 0.090 0.000 1.153 383 I CA -0.013 61.347 61.300 0.100 0.000 1.426 383 I CB 0.111 38.143 38.000 0.053 0.000 1.381 383 I HN 0.999 nan 8.210 nan 0.000 0.571 384 A N 9.044 131.917 122.820 0.087 0.000 2.555 384 A HA 0.200 4.518 4.320 -0.003 0.000 0.233 384 A C -2.036 175.571 177.584 0.040 0.000 1.060 384 A CA -0.663 51.409 52.037 0.059 0.000 0.759 384 A CB -0.962 18.067 19.000 0.048 0.000 0.995 384 A HN 0.551 nan 8.150 nan 0.000 0.506 385 P HA 0.197 nan 4.420 nan 0.000 0.260 385 P C 0.994 178.304 177.300 0.017 0.000 1.185 385 P CA 1.955 65.066 63.100 0.019 0.000 0.763 385 P CB 0.303 32.010 31.700 0.011 0.000 0.776 386 G N 2.504 111.314 108.800 0.016 0.000 2.187 386 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.261 386 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.261 386 G C 0.436 175.346 174.900 0.017 0.000 1.000 386 G CA 0.080 45.188 45.100 0.014 0.000 0.718 386 G HN 0.850 nan 8.290 nan 0.000 0.519 387 A N -0.674 122.159 122.820 0.022 0.000 2.327 387 A HA 0.768 5.086 4.320 -0.003 0.000 0.283 387 A C 0.248 177.846 177.584 0.023 0.000 1.127 387 A CA -0.074 51.978 52.037 0.025 0.000 0.810 387 A CB 0.654 19.674 19.000 0.034 0.000 1.066 387 A HN 0.470 nan 8.150 nan 0.000 0.492 388 Q N 1.642 121.455 119.800 0.022 0.000 2.341 388 Q HA 0.365 4.703 4.340 -0.003 0.000 0.268 388 Q C -0.850 175.162 176.000 0.020 0.000 1.013 388 Q CA -0.614 55.198 55.803 0.016 0.000 0.798 388 Q CB 1.813 30.557 28.738 0.011 0.000 1.253 388 Q HN 0.648 nan 8.270 nan 0.000 0.457 389 I N 2.814 123.395 120.570 0.019 0.000 2.505 389 I HA 0.006 4.174 4.170 -0.003 0.000 0.287 389 I C 0.234 176.359 176.117 0.014 0.000 1.104 389 I CA 0.193 61.515 61.300 0.037 0.000 1.387 389 I CB 0.157 38.196 38.000 0.064 0.000 1.404 389 I HN 0.619 nan 8.210 nan 0.000 0.528 390 Q N 6.931 126.771 119.800 0.067 0.000 2.278 390 Q HA 0.296 4.634 4.340 -0.003 0.000 0.257 390 Q C -0.849 175.281 176.000 0.218 0.000 0.928 390 Q CA -0.147 55.706 55.803 0.084 0.000 0.932 390 Q CB 0.816 29.596 28.738 0.071 0.000 1.221 390 Q HN 0.567 nan 8.270 nan 0.000 0.434 391 H N 2.172 121.305 119.070 0.105 0.000 2.508 391 H HA 0.542 5.097 4.556 -0.003 0.000 0.344 391 H C -0.505 174.902 175.328 0.132 0.000 1.192 391 H CA -1.145 54.991 56.048 0.147 0.000 1.290 391 H CB 1.246 31.169 29.762 0.269 0.000 1.571 391 H HN 0.315 nan 8.280 nan 0.000 0.555 392 K N 1.131 121.686 120.400 0.259 0.000 2.378 392 K HA 0.315 4.633 4.320 -0.003 0.000 0.252 392 K C -0.763 175.970 176.600 0.221 0.000 0.931 392 K CA -0.572 55.826 56.287 0.185 0.000 0.794 392 K CB 2.764 35.328 32.500 0.108 0.000 1.181 392 K HN 0.438 nan 8.250 nan 0.000 0.425 393 S N 0.324 116.156 115.700 0.220 0.000 2.638 393 S HA 0.900 5.369 4.470 -0.003 0.000 0.298 393 S C -0.171 174.544 174.600 0.193 0.000 1.111 393 S CA 0.086 58.448 58.200 0.269 0.000 1.027 393 S CB 1.288 64.687 63.200 0.332 0.000 1.064 393 S HN 0.849 nan 8.310 nan 0.000 0.525 394 G N 1.815 110.705 108.800 0.149 0.000 2.360 394 G HA2 0.184 4.142 3.960 -0.003 0.000 0.276 394 G HA3 0.184 4.142 3.960 -0.003 0.000 0.276 394 G C 0.283 175.120 174.900 -0.104 0.000 1.256 394 G CA -0.356 44.713 45.100 -0.053 0.000 0.890 394 G HN 0.618 nan 8.290 nan 0.000 0.486 395 I N -0.132 120.345 120.570 -0.155 0.000 2.361 395 I HA 0.005 4.173 4.170 -0.003 0.000 0.251 395 I C 0.308 176.343 176.117 -0.136 0.000 1.133 395 I CA 1.220 62.401 61.300 -0.198 0.000 1.413 395 I CB -0.106 37.676 38.000 -0.363 0.000 1.073 395 I HN 0.021 nan 8.210 nan 0.000 0.424 396 V N 0.404 120.272 119.914 -0.076 0.000 2.488 396 V HA 0.225 4.343 4.120 -0.003 0.000 0.293 396 V C -0.113 175.992 176.094 0.019 0.000 1.027 396 V CA -0.599 61.677 62.300 -0.040 0.000 0.862 396 V CB 1.580 33.389 31.823 -0.022 0.000 1.008 396 V HN 0.031 nan 8.190 nan 0.000 0.428 397 S N 2.590 118.316 115.700 0.044 0.000 2.603 397 S HA 0.826 5.294 4.470 -0.003 0.000 0.268 397 S C 0.536 175.285 174.600 0.248 0.000 1.317 397 S CA 0.292 58.590 58.200 0.162 0.000 1.012 397 S CB 1.596 64.887 63.200 0.152 0.000 0.926 397 S HN 1.137 nan 8.310 nan 0.000 0.539 398 G N -0.045 108.844 108.800 0.148 0.000 2.782 398 G HA2 0.584 4.542 3.960 -0.003 0.000 0.304 398 G HA3 0.584 4.542 3.960 -0.003 0.000 0.304 398 G C -1.771 172.871 174.900 -0.430 0.000 1.315 398 G CA -0.520 44.430 45.100 -0.251 0.000 0.791 398 G HN 0.631 nan 8.290 nan 0.000 0.519 399 V N 0.728 120.335 119.914 -0.512 0.000 2.448 399 V HA 0.355 4.473 4.120 -0.003 0.000 0.295 399 V C 1.202 177.236 176.094 -0.101 0.000 1.025 399 V CA -0.380 61.739 62.300 -0.302 0.000 0.859 399 V CB 1.440 33.022 31.823 -0.401 0.000 0.988 399 V HN 0.937 nan 8.190 nan 0.000 0.431 400 Q N 3.171 122.975 119.800 0.007 0.000 2.079 400 Q HA 0.108 4.447 4.340 -0.003 0.000 0.200 400 Q C 0.571 176.582 176.000 0.019 0.000 0.974 400 Q CA 1.531 57.346 55.803 0.020 0.000 0.840 400 Q CB 0.359 29.127 28.738 0.051 0.000 0.898 400 Q HN 0.954 nan 8.270 nan 0.000 0.430 401 A N 0.234 123.074 122.820 0.033 0.000 2.555 401 A HA 0.490 4.809 4.320 -0.003 0.000 0.297 401 A C -1.938 175.681 177.584 0.057 0.000 1.060 401 A CA -0.641 51.421 52.037 0.042 0.000 0.710 401 A CB 1.452 20.479 19.000 0.043 0.000 1.282 401 A HN 0.195 nan 8.150 nan 0.000 0.399 402 L N 4.018 125.288 121.223 0.077 0.000 2.470 402 L HA 0.517 4.855 4.340 -0.003 0.000 0.253 402 L C -2.620 174.324 176.870 0.123 0.000 1.163 402 L CA -1.600 53.294 54.840 0.090 0.000 0.932 402 L CB 1.640 43.746 42.059 0.080 0.000 1.213 402 L HN 0.447 nan 8.230 nan 0.000 0.485 403 P HA 0.284 nan 4.420 nan 0.000 0.287 403 P C -0.984 176.399 177.300 0.139 0.000 1.281 403 P CA -0.081 63.088 63.100 0.114 0.000 0.781 403 P CB 1.337 33.081 31.700 0.074 0.000 0.903 404 L N 3.632 124.977 121.223 0.203 0.000 2.319 404 L HA 0.761 5.099 4.340 -0.003 0.000 0.267 404 L C 0.477 177.499 176.870 0.254 0.000 1.011 404 L CA -1.239 53.776 54.840 0.293 0.000 0.818 404 L CB 2.130 44.438 42.059 0.417 0.000 1.316 404 L HN 0.228 nan 8.230 nan 0.000 0.432 405 V N -1.577 118.523 119.914 0.310 0.000 3.114 405 V HA 0.826 4.944 4.120 -0.003 0.000 0.308 405 V C -1.832 174.497 176.094 0.392 0.000 1.168 405 V CA -0.581 61.781 62.300 0.102 0.000 1.015 405 V CB 1.840 33.671 31.823 0.013 0.000 1.050 405 V HN 0.984 nan 8.190 nan 0.000 0.433 406 W N 0.619 121.983 121.300 0.107 0.000 3.161 406 W HA 0.720 5.379 4.660 -0.003 0.000 0.314 406 W C -1.778 174.776 176.519 0.058 0.000 1.245 406 W CA -0.658 56.752 57.345 0.109 0.000 1.191 406 W CB 0.814 30.363 29.460 0.148 0.000 1.392 406 W HN 0.714 nan 8.180 nan 0.000 0.568 407 D N 2.244 122.813 120.400 0.282 0.000 2.316 407 D HA 0.339 4.977 4.640 -0.003 0.000 0.245 407 D C -1.462 174.989 176.300 0.252 0.000 1.171 407 D CA -2.355 51.739 54.000 0.157 0.000 0.856 407 D CB 1.943 42.814 40.800 0.119 0.000 1.090 407 D HN 0.075 nan 8.370 nan 0.000 0.476 408 P HA -0.122 nan 4.420 nan 0.000 0.217 408 P C 0.856 178.236 177.300 0.135 0.000 1.148 408 P CA 1.328 64.546 63.100 0.197 0.000 0.828 408 P CB 0.199 31.951 31.700 0.086 0.000 0.783 409 A N -0.678 122.198 122.820 0.094 0.000 2.125 409 A HA -0.120 4.198 4.320 -0.003 0.000 0.219 409 A C 1.898 179.520 177.584 0.064 0.000 1.156 409 A CA 1.953 54.029 52.037 0.064 0.000 0.671 409 A CB -1.566 17.462 19.000 0.047 0.000 0.794 409 A HN 0.347 nan 8.150 nan 0.000 0.459 410 T N -2.538 112.070 114.554 0.090 0.000 3.163 410 T HA 0.235 4.584 4.350 -0.003 0.000 0.252 410 T C 0.673 175.399 174.700 0.043 0.000 1.056 410 T CA 0.535 62.676 62.100 0.069 0.000 0.947 410 T CB -0.728 68.192 68.868 0.086 0.000 1.016 410 T HN 0.491 nan 8.240 nan 0.000 0.554 411 T N -0.305 114.273 114.554 0.040 0.000 2.937 411 T HA 0.700 5.048 4.350 -0.003 0.000 0.283 411 T C -0.941 173.745 174.700 -0.023 0.000 1.012 411 T CA -0.991 61.093 62.100 -0.026 0.000 0.997 411 T CB 1.891 70.738 68.868 -0.036 0.000 1.136 411 T HN 0.560 nan 8.240 nan 0.000 0.551 412 K N -0.279 120.087 120.400 -0.056 0.000 2.565 412 K HA 0.676 4.994 4.320 -0.003 0.000 0.251 412 K C -1.101 175.471 176.600 -0.047 0.000 0.956 412 K CA -1.104 55.163 56.287 -0.034 0.000 0.809 412 K CB 1.696 34.185 32.500 -0.020 0.000 1.267 412 K HN 0.770 nan 8.250 nan 0.000 0.438 413 A N 2.862 125.669 122.820 -0.021 0.000 2.451 413 A HA 0.450 4.768 4.320 -0.003 0.000 0.266 413 A C -0.265 177.325 177.584 0.009 0.000 1.119 413 A CA -0.444 51.586 52.037 -0.013 0.000 0.786 413 A CB 0.245 19.252 19.000 0.011 0.000 1.061 413 A HN 0.467 nan 8.150 nan 0.000 0.503 414 V N 3.788 123.705 119.914 0.004 0.000 2.495 414 V HA 0.200 4.319 4.120 -0.003 0.000 0.298 414 V C 0.022 176.156 176.094 0.067 0.000 1.031 414 V CA -0.575 61.747 62.300 0.037 0.000 0.871 414 V CB 1.340 33.173 31.823 0.017 0.000 0.988 414 V HN 0.990 nan 8.190 nan 0.000 0.432 415 H N 3.148 122.230 119.070 0.020 0.000 2.803 415 H HA 0.362 4.916 4.556 -0.003 0.000 0.330 415 H C -0.102 175.257 175.328 0.052 0.000 1.057 415 H CA 0.456 56.523 56.048 0.032 0.000 1.458 415 H CB 0.455 30.223 29.762 0.010 0.000 1.470 415 H HN 0.833 nan 8.280 nan 0.000 0.560 416 H N 0.000 118.867 119.070 -0.339 0.000 2.539 416 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 416 H CA 0.000 55.954 56.048 -0.156 0.000 1.023 416 H CB 0.000 29.680 29.762 -0.136 0.000 1.292 416 H HN 0.000 nan 8.280 nan 0.000 0.496