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 2a1m_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 RENAAPMHVD FSRQKVSHTT FGHGSHLCLG DATA SEQUENCE QHLARREIIV TLKEWLTRIP DFSIAPGAQI QHKSGIVSGV QALPLVWDPA DATA SEQUENCE TTKAV 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 0.000 175.492 175.510 -0.029 0.000 1.280 10 N CA 0.000 53.033 53.050 -0.029 0.000 0.885 10 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 11 L N 0.796 122.003 121.223 -0.026 0.000 2.275 11 L HA 0.639 4.981 4.340 0.003 0.000 0.288 11 L C 0.976 177.850 176.870 0.006 0.000 1.046 11 L CA -0.722 54.106 54.840 -0.020 0.000 0.805 11 L CB 0.346 42.391 42.059 -0.024 0.000 1.193 11 L HN 0.848 nan 8.230 nan 0.000 0.426 12 A N 6.644 129.478 122.820 0.024 0.000 2.440 12 A HA 0.521 4.843 4.320 0.003 0.000 0.251 12 A C -1.942 175.681 177.584 0.066 0.000 1.089 12 A CA -0.911 51.157 52.037 0.052 0.000 0.779 12 A CB -0.561 18.487 19.000 0.080 0.000 1.022 12 A HN 0.589 nan 8.150 nan 0.000 0.492 13 P HA 0.001 nan 4.420 nan 0.000 0.262 13 P C -0.318 176.997 177.300 0.024 0.000 1.182 13 P CA -0.090 63.025 63.100 0.026 0.000 0.761 13 P CB 0.327 32.037 31.700 0.016 0.000 0.795 14 L N 7.016 128.227 121.223 -0.019 0.000 2.562 14 L HA 0.178 4.519 4.340 0.003 0.000 0.271 14 L C -2.057 174.691 176.870 -0.203 0.000 1.167 14 L CA -1.292 53.472 54.840 -0.126 0.000 0.917 14 L CB -0.849 41.116 42.059 -0.155 0.000 1.187 14 L HN 0.289 nan 8.230 nan 0.000 0.482 15 P HA 0.119 nan 4.420 nan 0.000 0.267 15 P C -2.132 175.012 177.300 -0.260 0.000 1.200 15 P CA -0.886 62.063 63.100 -0.252 0.000 0.772 15 P CB 0.132 31.626 31.700 -0.344 0.000 0.855 16 P HA -0.212 nan 4.420 nan 0.000 0.217 16 P C 1.147 178.434 177.300 -0.021 0.000 1.148 16 P CA 1.465 64.546 63.100 -0.032 0.000 0.828 16 P CB -0.351 31.366 31.700 0.029 0.000 0.783 17 H N -2.291 116.712 119.070 -0.112 0.000 2.551 17 H HA 0.110 4.668 4.556 0.003 0.000 0.266 17 H C 0.146 175.431 175.328 -0.072 0.000 0.964 17 H CA 0.262 56.274 56.048 -0.060 0.000 1.180 17 H CB -0.810 28.947 29.762 -0.008 0.000 1.408 17 H HN -0.087 nan 8.280 nan 0.000 0.563 18 V N 4.621 124.117 119.914 -0.697 0.000 2.405 18 V HA 0.163 4.285 4.120 0.003 0.000 0.264 18 V C -2.075 173.824 176.094 -0.325 0.000 1.048 18 V CA -1.523 60.386 62.300 -0.652 0.000 0.966 18 V CB 0.812 31.801 31.823 -1.390 0.000 1.015 18 V HN 0.169 nan 8.190 nan 0.000 0.477 19 P HA 0.058 nan 4.420 nan 0.000 0.262 19 P C 0.594 177.839 177.300 -0.091 0.000 1.182 19 P CA 0.089 63.165 63.100 -0.040 0.000 0.761 19 P CB 0.752 32.444 31.700 -0.013 0.000 0.795 20 E N 1.762 121.974 120.200 0.019 0.000 2.085 20 E HA -0.240 4.112 4.350 0.003 0.000 0.194 20 E C 1.689 178.323 176.600 0.056 0.000 0.994 20 E CA 1.523 57.936 56.400 0.023 0.000 0.801 20 E CB -0.655 29.079 29.700 0.056 0.000 0.743 20 E HN 0.627 nan 8.360 nan 0.000 0.453 21 H N -0.360 118.727 119.070 0.027 0.000 2.559 21 H HA 0.035 4.593 4.556 0.003 0.000 0.273 21 H C 1.314 176.692 175.328 0.083 0.000 1.000 21 H CA 0.659 56.736 56.048 0.049 0.000 1.195 21 H CB -0.228 29.557 29.762 0.039 0.000 1.368 21 H HN 0.206 nan 8.280 nan 0.000 0.592 22 L N 1.046 122.076 121.223 -0.322 0.000 2.640 22 L HA 0.189 4.530 4.340 0.003 0.000 0.230 22 L C 0.266 177.180 176.870 0.073 0.000 1.123 22 L CA -0.245 54.516 54.840 -0.131 0.000 0.900 22 L CB 0.703 42.703 42.059 -0.098 0.000 1.146 22 L HN -0.026 nan 8.230 nan 0.000 0.484 23 V N 0.950 120.903 119.914 0.066 0.000 2.521 23 V HA 0.006 4.128 4.120 0.003 0.000 0.286 23 V C -0.567 175.636 176.094 0.182 0.000 1.034 23 V CA 0.388 62.765 62.300 0.129 0.000 1.045 23 V CB 0.832 32.698 31.823 0.072 0.000 0.974 23 V HN 0.108 nan 8.190 nan 0.000 0.480 24 F N 4.034 123.990 119.950 0.010 0.000 3.034 24 F HA 0.381 4.909 4.527 0.003 0.000 0.371 24 F C 0.150 175.931 175.800 -0.031 0.000 1.233 24 F CA -0.829 57.168 58.000 -0.005 0.000 1.134 24 F CB 1.200 40.196 39.000 -0.007 0.000 1.495 24 F HN 0.517 nan 8.300 nan 0.000 0.563 25 D N 6.152 126.387 120.400 -0.275 0.000 2.662 25 D HA -0.032 4.609 4.640 0.003 0.000 0.228 25 D C -0.218 175.959 176.300 -0.204 0.000 1.093 25 D CA 0.532 54.401 54.000 -0.218 0.000 1.075 25 D CB -0.273 40.404 40.800 -0.204 0.000 1.122 25 D HN 0.253 nan 8.370 nan 0.000 0.475 26 F N 1.664 121.488 119.950 -0.210 0.000 2.412 26 F HA 0.132 4.661 4.527 0.002 0.000 0.348 26 F C 0.455 176.122 175.800 -0.222 0.000 1.102 26 F CA -0.714 57.184 58.000 -0.169 0.000 1.196 26 F CB 0.964 39.947 39.000 -0.029 0.000 1.144 26 F HN -0.126 nan 8.300 nan 0.000 0.541 27 D N 7.077 126.995 120.400 -0.804 0.000 2.472 27 D HA 0.105 4.746 4.640 0.003 0.000 0.234 27 D C 0.948 176.753 176.300 -0.824 0.000 1.088 27 D CA -0.429 53.238 54.000 -0.555 0.000 0.882 27 D CB 0.806 41.393 40.800 -0.355 0.000 1.037 27 D HN 0.731 nan 8.370 nan 0.000 0.520 28 M N 1.643 120.903 119.600 -0.566 0.000 2.530 28 M HA -0.127 4.355 4.480 0.003 0.000 0.261 28 M C -0.005 176.052 176.300 -0.404 0.000 1.067 28 M CA 1.354 56.334 55.300 -0.534 0.000 1.071 28 M CB -0.197 32.253 32.600 -0.251 0.000 1.405 28 M HN 0.177 nan 8.290 nan 0.000 0.478 29 Y N 0.113 120.337 120.300 -0.127 0.000 2.458 29 Y HA 0.310 4.861 4.550 0.003 0.000 0.256 29 Y C 0.287 176.144 175.900 -0.072 0.000 1.159 29 Y CA -0.354 57.722 58.100 -0.040 0.000 1.261 29 Y CB 0.475 38.919 38.460 -0.026 0.000 1.119 29 Y HN 0.476 nan 8.280 nan 0.000 0.524 30 N N 0.164 118.818 118.700 -0.075 0.000 2.820 30 N HA 0.099 4.840 4.740 0.003 0.000 0.209 30 N C -3.276 172.080 175.510 -0.257 0.000 1.406 30 N CA -1.208 51.785 53.050 -0.096 0.000 0.916 30 N CB 0.656 39.115 38.487 -0.046 0.000 1.532 30 N HN -0.237 nan 8.380 nan 0.000 0.559 31 P HA 0.035 nan 4.420 nan 0.000 0.264 31 P C 0.916 178.073 177.300 -0.239 0.000 1.193 31 P CA 0.138 62.902 63.100 -0.561 0.000 0.763 31 P CB 1.118 32.469 31.700 -0.581 0.000 0.810 32 S N 2.288 117.859 115.700 -0.214 0.000 2.420 32 S HA -0.223 4.248 4.470 0.003 0.000 0.237 32 S C 1.319 175.900 174.600 -0.032 0.000 1.023 32 S CA 1.402 59.540 58.200 -0.103 0.000 0.991 32 S CB -0.848 62.294 63.200 -0.098 0.000 0.792 32 S HN 0.507 nan 8.310 nan 0.000 0.488 33 N N 0.356 119.060 118.700 0.006 0.000 2.295 33 N HA 0.219 4.961 4.740 0.003 0.000 0.221 33 N C 0.971 176.524 175.510 0.073 0.000 1.129 33 N CA -0.155 52.925 53.050 0.050 0.000 0.836 33 N CB -0.286 38.254 38.487 0.088 0.000 1.040 33 N HN 0.294 nan 8.380 nan 0.000 0.494 34 L N 0.012 121.270 121.223 0.059 0.000 2.137 34 L HA -0.125 4.216 4.340 0.003 0.000 0.213 34 L C 1.783 178.704 176.870 0.086 0.000 1.085 34 L CA 1.659 56.560 54.840 0.102 0.000 0.760 34 L CB -0.925 41.184 42.059 0.083 0.000 0.893 34 L HN 0.129 nan 8.230 nan 0.000 0.434 35 S N -0.567 115.161 115.700 0.047 0.000 2.419 35 S HA -0.110 4.362 4.470 0.003 0.000 0.235 35 S C 1.898 176.505 174.600 0.012 0.000 1.019 35 S CA 0.976 59.187 58.200 0.019 0.000 0.982 35 S CB -0.460 62.749 63.200 0.014 0.000 0.789 35 S HN 0.668 nan 8.310 nan 0.000 0.490 36 A N 0.548 123.394 122.820 0.043 0.000 2.208 36 A HA 0.526 4.848 4.320 0.003 0.000 0.209 36 A C 1.020 178.649 177.584 0.074 0.000 1.161 36 A CA 0.616 52.684 52.037 0.052 0.000 0.782 36 A CB -0.436 18.604 19.000 0.067 0.000 0.816 36 A HN 0.776 nan 8.150 nan 0.000 0.477 37 G N -2.349 106.505 108.800 0.091 0.000 2.627 37 G HA2 0.110 4.072 3.960 0.003 0.000 0.680 37 G HA3 0.110 4.072 3.960 0.003 0.000 0.680 37 G C 0.365 175.491 174.900 0.377 0.000 1.341 37 G CA -0.200 45.030 45.100 0.216 0.000 0.835 37 G HN 0.764 nan 8.290 nan 0.000 0.643 38 V N 1.503 121.800 119.914 0.639 0.000 2.332 38 V HA -0.197 3.925 4.120 0.003 0.000 0.248 38 V C 2.739 179.049 176.094 0.361 0.000 1.055 38 V CA 3.390 65.969 62.300 0.465 0.000 1.038 38 V CB -0.335 31.738 31.823 0.418 0.000 0.651 38 V HN 0.816 nan 8.190 nan 0.000 0.450 39 Q N -0.227 119.659 119.800 0.144 0.000 2.124 39 Q HA -0.209 4.132 4.340 0.003 0.000 0.202 39 Q C 2.095 178.175 176.000 0.134 0.000 0.977 39 Q CA 2.090 57.907 55.803 0.023 0.000 0.850 39 Q CB -0.270 28.372 28.738 -0.159 0.000 0.901 39 Q HN 0.690 nan 8.270 nan 0.000 0.429 40 E N 0.096 120.386 120.200 0.150 0.000 2.110 40 E HA -0.129 4.223 4.350 0.003 0.000 0.193 40 E C 1.797 178.511 176.600 0.190 0.000 0.988 40 E CA 1.173 57.654 56.400 0.135 0.000 0.804 40 E CB -0.332 29.439 29.700 0.118 0.000 0.745 40 E HN 0.407 nan 8.360 nan 0.000 0.458 41 A N -0.113 122.865 122.820 0.264 0.000 1.902 41 A HA -0.166 4.156 4.320 0.003 0.000 0.217 41 A C 1.732 179.536 177.584 0.367 0.000 1.181 41 A CA 1.293 53.495 52.037 0.275 0.000 0.623 41 A CB -0.930 18.226 19.000 0.258 0.000 0.818 41 A HN 0.363 nan 8.150 nan 0.000 0.443 42 W N -0.423 121.006 121.300 0.216 0.000 2.436 42 W HA 0.170 4.832 4.660 0.003 0.000 0.284 42 W C 2.617 179.098 176.519 -0.063 0.000 1.225 42 W CA 0.880 58.294 57.345 0.114 0.000 1.271 42 W CB -0.302 29.182 29.460 0.039 0.000 1.114 42 W HN 0.358 nan 8.180 nan 0.000 0.559 43 A N 0.505 123.442 122.820 0.195 0.000 2.125 43 A HA -0.152 4.169 4.320 0.003 0.000 0.219 43 A C 1.998 179.593 177.584 0.019 0.000 1.156 43 A CA 1.902 53.975 52.037 0.060 0.000 0.671 43 A CB -1.247 17.778 19.000 0.041 0.000 0.794 43 A HN 0.282 nan 8.150 nan 0.000 0.459 44 V N -2.455 117.500 119.914 0.068 0.000 2.867 44 V HA -0.135 3.987 4.120 0.003 0.000 0.260 44 V C 1.901 177.955 176.094 -0.067 0.000 1.099 44 V CA 1.826 64.168 62.300 0.070 0.000 1.122 44 V CB -0.885 31.059 31.823 0.201 0.000 0.708 44 V HN 0.447 nan 8.190 nan 0.000 0.490 45 L N -0.363 120.740 121.223 -0.201 0.000 2.552 45 L HA 0.060 4.402 4.340 0.003 0.000 0.227 45 L C 2.352 179.025 176.870 -0.328 0.000 1.146 45 L CA 1.032 55.599 54.840 -0.454 0.000 0.858 45 L CB -0.292 41.462 42.059 -0.508 0.000 0.969 45 L HN 0.413 nan 8.230 nan 0.000 0.451 46 Q N -0.764 118.923 119.800 -0.188 0.000 2.179 46 Q HA 0.141 4.483 4.340 0.003 0.000 0.213 46 Q C -0.106 175.834 176.000 -0.100 0.000 0.833 46 Q CA -0.189 55.531 55.803 -0.138 0.000 0.990 46 Q CB 0.752 29.431 28.738 -0.099 0.000 1.132 46 Q HN 0.416 nan 8.270 nan 0.000 0.493 47 E N 0.674 120.817 120.200 -0.096 0.000 2.408 47 E HA -0.041 4.311 4.350 0.003 0.000 0.259 47 E C 1.038 177.608 176.600 -0.050 0.000 1.110 47 E CA 0.355 56.727 56.400 -0.047 0.000 0.929 47 E CB 0.816 30.512 29.700 -0.007 0.000 0.971 47 E HN 0.220 nan 8.360 nan 0.000 0.438 48 S N 2.725 118.409 115.700 -0.026 0.000 2.399 48 S HA -0.273 4.198 4.470 0.003 0.000 0.235 48 S C 1.018 175.605 174.600 -0.021 0.000 1.063 48 S CA 1.722 59.909 58.200 -0.022 0.000 1.070 48 S CB -0.171 63.025 63.200 -0.008 0.000 0.904 48 S HN 0.513 nan 8.310 nan 0.000 0.456 49 N N 1.027 119.721 118.700 -0.011 0.000 2.251 49 N HA 0.279 5.020 4.740 0.003 0.000 0.217 49 N C -0.810 174.691 175.510 -0.015 0.000 1.124 49 N CA 0.042 53.092 53.050 -0.000 0.000 0.843 49 N CB 0.936 39.439 38.487 0.027 0.000 1.024 49 N HN 0.313 nan 8.380 nan 0.000 0.501 50 V N 2.688 122.556 119.914 -0.077 0.000 2.432 50 V HA 0.279 4.401 4.120 0.003 0.000 0.275 50 V C -1.803 174.214 176.094 -0.128 0.000 1.043 50 V CA -1.430 60.775 62.300 -0.159 0.000 0.925 50 V CB 1.169 32.768 31.823 -0.374 0.000 0.985 50 V HN -0.022 nan 8.190 nan 0.000 0.466 51 P HA 0.130 nan 4.420 nan 0.000 0.271 51 P C 0.304 177.547 177.300 -0.095 0.000 1.233 51 P CA -0.254 62.812 63.100 -0.057 0.000 0.789 51 P CB 0.595 32.290 31.700 -0.009 0.000 0.951 52 D N -0.545 119.802 120.400 -0.089 0.000 2.219 52 D HA -0.022 4.620 4.640 0.003 0.000 0.205 52 D C 0.334 176.565 176.300 -0.114 0.000 0.970 52 D CA 1.349 55.272 54.000 -0.128 0.000 0.851 52 D CB -0.128 40.570 40.800 -0.170 0.000 0.943 52 D HN 0.051 nan 8.370 nan 0.000 0.488 53 L N 0.655 121.844 121.223 -0.056 0.000 2.441 53 L HA 0.356 4.698 4.340 0.003 0.000 0.270 53 L C -0.744 176.220 176.870 0.158 0.000 0.973 53 L CA -0.934 53.924 54.840 0.031 0.000 0.842 53 L CB 1.797 43.848 42.059 -0.014 0.000 1.239 53 L HN -0.150 nan 8.230 nan 0.000 0.406 54 V N 1.616 121.663 119.914 0.222 0.000 3.158 54 V HA 0.702 4.823 4.120 0.003 0.000 0.315 54 V C -1.385 174.957 176.094 0.414 0.000 1.148 54 V CA -0.752 61.712 62.300 0.274 0.000 1.042 54 V CB 2.122 34.009 31.823 0.107 0.000 1.101 54 V HN 0.928 nan 8.190 nan 0.000 0.448 55 W N 1.727 123.033 121.300 0.010 0.000 2.600 55 W HA 0.650 5.312 4.660 0.003 0.000 0.325 55 W C -1.086 175.294 176.519 -0.232 0.000 1.034 55 W CA -0.256 56.906 57.345 -0.306 0.000 1.226 55 W CB 1.885 30.899 29.460 -0.743 0.000 1.379 55 W HN 0.875 nan 8.180 nan 0.000 0.466 56 T N 5.297 119.365 114.554 -0.811 0.000 2.824 56 T HA 0.387 4.738 4.350 0.003 0.000 0.280 56 T C 0.916 175.126 174.700 -0.816 0.000 0.995 56 T CA -0.412 61.332 62.100 -0.593 0.000 1.009 56 T CB 1.069 69.637 68.868 -0.501 0.000 0.955 56 T HN 0.621 nan 8.240 nan 0.000 0.452 57 R N 2.170 122.481 120.500 -0.316 0.000 2.310 57 R HA 0.204 4.546 4.340 0.003 0.000 0.202 57 R C 0.496 176.704 176.300 -0.153 0.000 0.933 57 R CA -0.222 55.799 56.100 -0.132 0.000 1.054 57 R CB -0.326 29.995 30.300 0.034 0.000 0.985 57 R HN 0.529 nan 8.270 nan 0.000 0.489 58 C N 1.655 120.824 119.300 -0.218 0.000 2.580 58 C HA 0.135 4.596 4.460 0.003 0.000 0.371 58 C C 0.860 175.816 174.990 -0.058 0.000 1.308 58 C CA -0.803 58.140 59.018 -0.124 0.000 2.428 58 C CB 0.456 28.118 27.740 -0.130 0.000 2.529 58 C HN 0.639 nan 8.230 nan 0.000 0.657 59 N N 0.827 119.540 118.700 0.021 0.000 2.716 59 N HA -0.210 4.532 4.740 0.003 0.000 0.250 59 N C 0.869 176.429 175.510 0.083 0.000 1.033 59 N CA 1.520 54.624 53.050 0.090 0.000 0.727 59 N CB -1.288 37.315 38.487 0.193 0.000 0.950 59 N HN 1.408 nan 8.380 nan 0.000 0.541 60 G N -1.630 107.194 108.800 0.041 0.000 2.234 60 G HA2 0.047 4.009 3.960 0.003 0.000 0.235 60 G HA3 0.047 4.009 3.960 0.003 0.000 0.235 60 G C 0.464 175.385 174.900 0.036 0.000 0.997 60 G CA 0.654 45.785 45.100 0.052 0.000 0.623 60 G HN 1.644 nan 8.290 nan 0.000 0.514 61 G N -0.648 108.095 108.800 -0.096 0.000 3.190 61 G HA2 0.564 4.526 3.960 0.003 0.000 0.686 61 G HA3 0.564 4.526 3.960 0.003 0.000 0.686 61 G C -0.511 173.890 174.900 -0.832 0.000 1.033 61 G CA 0.647 45.493 45.100 -0.423 0.000 0.797 61 G HN 2.827 nan 8.290 nan 0.000 0.567 62 H N -1.582 116.476 119.070 -1.687 0.000 2.987 62 H HA 0.674 5.232 4.556 0.003 0.000 0.316 62 H C -0.635 174.018 175.328 -1.126 0.000 1.380 62 H CA -1.627 53.650 56.048 -1.285 0.000 1.160 62 H CB 0.172 29.672 29.762 -0.436 0.000 1.865 62 H HN 0.660 nan 8.280 nan 0.000 0.521 63 W N 0.719 121.937 121.300 -0.137 0.000 2.215 63 W HA 0.634 5.296 4.660 0.002 0.000 0.342 63 W C -0.298 176.280 176.519 0.098 0.000 1.237 63 W CA -0.572 56.825 57.345 0.086 0.000 1.283 63 W CB 0.913 30.526 29.460 0.256 0.000 1.131 63 W HN 0.428 nan 8.180 nan 0.000 0.606 64 I N 2.444 123.219 120.570 0.342 0.000 2.548 64 I HA 0.318 4.490 4.170 0.003 0.000 0.287 64 I C -0.421 175.750 176.117 0.090 0.000 1.103 64 I CA -1.118 60.283 61.300 0.169 0.000 1.049 64 I CB 1.406 39.439 38.000 0.055 0.000 1.232 64 I HN 0.442 nan 8.210 nan 0.000 0.429 65 A N 3.351 126.186 122.820 0.024 0.000 2.354 65 A HA 0.488 4.810 4.320 0.003 0.000 0.281 65 A C 1.000 178.540 177.584 -0.074 0.000 1.174 65 A CA -0.097 51.915 52.037 -0.042 0.000 0.828 65 A CB 0.183 19.128 19.000 -0.092 0.000 1.099 65 A HN 0.855 nan 8.150 nan 0.000 0.516 66 T N -0.099 114.389 114.554 -0.109 0.000 3.060 66 T HA 0.218 4.570 4.350 0.003 0.000 0.249 66 T C 0.625 175.250 174.700 -0.125 0.000 1.079 66 T CA 0.008 62.026 62.100 -0.137 0.000 1.013 66 T CB 0.064 68.816 68.868 -0.194 0.000 0.975 66 T HN 0.519 nan 8.240 nan 0.000 0.518 67 R N 0.290 120.714 120.500 -0.126 0.000 2.670 67 R HA 0.585 4.927 4.340 0.003 0.000 0.289 67 R C 1.489 177.722 176.300 -0.113 0.000 0.965 67 R CA -0.365 55.663 56.100 -0.119 0.000 0.899 67 R CB 1.142 31.364 30.300 -0.129 0.000 1.173 67 R HN 0.207 nan 8.270 nan 0.000 0.456 68 G N 1.122 109.864 108.800 -0.096 0.000 2.469 68 G HA2 -0.346 3.616 3.960 0.003 0.000 0.219 68 G HA3 -0.346 3.616 3.960 0.003 0.000 0.219 68 G C 1.057 175.894 174.900 -0.104 0.000 1.150 68 G CA 0.905 45.949 45.100 -0.094 0.000 0.763 68 G HN 0.664 nan 8.290 nan 0.000 0.561 69 Q N -0.583 119.158 119.800 -0.099 0.000 2.096 69 Q HA -0.117 4.225 4.340 0.003 0.000 0.204 69 Q C 2.435 178.377 176.000 -0.095 0.000 0.982 69 Q CA 1.289 57.042 55.803 -0.084 0.000 0.850 69 Q CB -0.165 28.529 28.738 -0.073 0.000 0.901 69 Q HN 0.423 nan 8.270 nan 0.000 0.422 70 L N 0.156 121.273 121.223 -0.177 0.000 2.179 70 L HA -0.056 4.285 4.340 0.003 0.000 0.208 70 L C 2.143 178.975 176.870 -0.064 0.000 1.096 70 L CA 1.013 55.741 54.840 -0.187 0.000 0.779 70 L CB -0.279 41.573 42.059 -0.345 0.000 0.922 70 L HN 0.272 nan 8.230 nan 0.000 0.443 71 I N -0.866 119.641 120.570 -0.105 0.000 2.179 71 I HA -0.312 3.860 4.170 0.003 0.000 0.242 71 I C 2.593 178.687 176.117 -0.038 0.000 1.088 71 I CA 1.199 62.432 61.300 -0.111 0.000 1.357 71 I CB -0.223 37.751 38.000 -0.043 0.000 1.051 71 I HN 0.199 nan 8.210 nan 0.000 0.409 72 R N 0.590 121.047 120.500 -0.072 0.000 2.073 72 R HA -0.157 4.185 4.340 0.003 0.000 0.234 72 R C 2.222 178.595 176.300 0.121 0.000 1.134 72 R CA 1.421 57.430 56.100 -0.151 0.000 0.952 72 R CB -0.300 29.765 30.300 -0.393 0.000 0.850 72 R HN 0.415 nan 8.270 nan 0.000 0.433 73 E N 0.529 120.803 120.200 0.124 0.000 2.038 73 E HA -0.227 4.124 4.350 0.003 0.000 0.195 73 E C 2.129 178.851 176.600 0.202 0.000 1.000 73 E CA 1.301 57.850 56.400 0.248 0.000 0.803 73 E CB -0.195 29.734 29.700 0.381 0.000 0.750 73 E HN 0.377 nan 8.360 nan 0.000 0.448 74 A N 0.818 123.604 122.820 -0.056 0.000 1.892 74 A HA -0.222 4.099 4.320 0.003 0.000 0.218 74 A C 1.945 179.411 177.584 -0.197 0.000 1.188 74 A CA 1.579 53.237 52.037 -0.631 0.000 0.631 74 A CB -0.957 17.352 19.000 -1.151 0.000 0.822 74 A HN 0.287 nan 8.150 nan 0.000 0.447 75 Y N 0.326 120.647 120.300 0.034 0.000 2.403 75 Y HA -0.105 4.446 4.550 0.003 0.000 0.291 75 Y C 2.357 178.418 175.900 0.268 0.000 1.143 75 Y CA 1.387 59.593 58.100 0.176 0.000 1.257 75 Y CB -0.295 38.300 38.460 0.224 0.000 0.984 75 Y HN 0.508 nan 8.280 nan 0.000 0.550 76 E N -1.007 119.443 120.200 0.416 0.000 2.230 76 E HA -0.107 4.244 4.350 0.003 0.000 0.192 76 E C 0.419 177.195 176.600 0.293 0.000 0.987 76 E CA 0.622 57.230 56.400 0.345 0.000 0.841 76 E CB 0.110 29.992 29.700 0.303 0.000 0.783 76 E HN 0.119 nan 8.360 nan 0.000 0.481 77 D N 0.328 120.900 120.400 0.287 0.000 2.631 77 D HA -0.020 4.621 4.640 0.003 0.000 0.227 77 D C 0.426 176.831 176.300 0.175 0.000 1.146 77 D CA -0.386 53.719 54.000 0.176 0.000 1.009 77 D CB -0.147 40.857 40.800 0.340 0.000 1.057 77 D HN 0.202 nan 8.370 nan 0.000 0.509 78 Y N 0.812 121.215 120.300 0.173 0.000 2.497 78 Y HA 0.043 4.594 4.550 0.003 0.000 0.292 78 Y C 1.878 177.793 175.900 0.025 0.000 1.137 78 Y CA 0.267 58.453 58.100 0.143 0.000 1.285 78 Y CB -0.280 38.265 38.460 0.141 0.000 0.991 78 Y HN 0.016 nan 8.280 nan 0.000 0.556 79 R N 0.270 120.538 120.500 -0.386 0.000 2.073 79 R HA -0.130 4.212 4.340 0.003 0.000 0.234 79 R C 1.771 177.809 176.300 -0.436 0.000 1.134 79 R CA 1.767 57.630 56.100 -0.395 0.000 0.952 79 R CB -0.751 29.195 30.300 -0.590 0.000 0.850 79 R HN 0.551 nan 8.270 nan 0.000 0.433 80 H N -1.310 117.502 119.070 -0.430 0.000 2.431 80 H HA 0.104 4.662 4.556 0.003 0.000 0.295 80 H C 0.086 174.966 175.328 -0.748 0.000 1.038 80 H CA 0.507 56.109 56.048 -0.742 0.000 1.360 80 H CB 0.211 29.178 29.762 -1.325 0.000 1.433 80 H HN -0.006 nan 8.280 nan 0.000 0.536 81 F N 1.374 121.330 119.950 0.010 0.000 2.310 81 F HA 0.250 4.778 4.527 0.003 0.000 0.365 81 F C 0.662 176.503 175.800 0.069 0.000 1.080 81 F CA -0.585 57.418 58.000 0.005 0.000 1.187 81 F CB 0.946 39.905 39.000 -0.069 0.000 1.465 81 F HN -0.174 nan 8.300 nan 0.000 0.496 82 S N 0.887 116.686 115.700 0.165 0.000 2.580 82 S HA 0.198 4.670 4.470 0.003 0.000 0.274 82 S C 1.158 175.840 174.600 0.136 0.000 1.329 82 S CA -0.215 58.080 58.200 0.158 0.000 1.036 82 S CB 0.790 64.050 63.200 0.099 0.000 0.919 82 S HN 0.607 nan 8.310 nan 0.000 0.515 83 S N 2.595 118.369 115.700 0.123 0.000 2.634 83 S HA 0.135 4.606 4.470 0.003 0.000 0.221 83 S C 1.205 175.801 174.600 -0.006 0.000 0.952 83 S CA 0.133 58.348 58.200 0.025 0.000 0.930 83 S CB -0.181 62.968 63.200 -0.086 0.000 0.780 83 S HN 0.860 nan 8.310 nan 0.000 0.498 84 E N 0.208 120.432 120.200 0.040 0.000 2.153 84 E HA -0.148 4.203 4.350 0.003 0.000 0.194 84 E C 0.060 176.661 176.600 0.002 0.000 0.988 84 E CA 0.915 57.337 56.400 0.036 0.000 0.811 84 E CB 0.061 29.790 29.700 0.049 0.000 0.746 84 E HN 0.594 nan 8.360 nan 0.000 0.466 85 C N 1.635 120.926 119.300 -0.016 0.000 3.002 85 C HA 0.410 4.872 4.460 0.003 0.000 0.248 85 C C -1.860 173.087 174.990 -0.071 0.000 1.153 85 C CA -1.624 57.367 59.018 -0.044 0.000 1.502 85 C CB 0.836 28.581 27.740 0.009 0.000 1.805 85 C HN 0.269 nan 8.230 nan 0.000 0.450 86 P HA 0.096 nan 4.420 nan 0.000 0.235 86 P C 0.175 177.532 177.300 0.096 0.000 1.177 86 P CA 0.570 63.583 63.100 -0.146 0.000 0.785 86 P CB 0.242 31.710 31.700 -0.387 0.000 0.885 87 F N -0.140 119.604 119.950 -0.343 0.000 2.492 87 F HA 0.483 5.012 4.527 0.003 0.000 0.327 87 F C 0.790 176.486 175.800 -0.173 0.000 1.079 87 F CA -1.504 56.343 58.000 -0.255 0.000 0.967 87 F CB 1.996 40.799 39.000 -0.329 0.000 1.169 87 F HN -0.394 nan 8.300 nan 0.000 0.472 88 I N 4.205 124.776 120.570 0.001 0.000 2.441 88 I HA 0.301 4.472 4.170 0.003 0.000 0.295 88 I C -2.046 174.155 176.117 0.141 0.000 0.994 88 I CA -2.186 59.089 61.300 -0.041 0.000 1.144 88 I CB 2.266 40.080 38.000 -0.310 0.000 1.314 88 I HN 0.286 nan 8.210 nan 0.000 0.445 89 P HA 0.073 nan 4.420 nan 0.000 0.273 89 P C 0.290 177.619 177.300 0.048 0.000 1.250 89 P CA -0.324 62.822 63.100 0.077 0.000 0.793 89 P CB 0.912 32.656 31.700 0.074 0.000 1.011 90 R N 0.531 121.058 120.500 0.045 0.000 2.117 90 R HA -0.214 4.127 4.340 0.003 0.000 0.243 90 R C 1.876 178.197 176.300 0.036 0.000 1.143 90 R CA 2.040 58.166 56.100 0.042 0.000 0.968 90 R CB -0.293 30.043 30.300 0.060 0.000 0.863 90 R HN 0.435 nan 8.270 nan 0.000 0.444 91 E N 0.263 120.491 120.200 0.045 0.000 2.058 91 E HA -0.193 4.159 4.350 0.003 0.000 0.194 91 E C 1.884 178.514 176.600 0.050 0.000 0.997 91 E CA 1.673 58.105 56.400 0.053 0.000 0.801 91 E CB -0.349 29.388 29.700 0.062 0.000 0.746 91 E HN 0.475 nan 8.360 nan 0.000 0.450 92 A N 0.806 123.644 122.820 0.030 0.000 1.877 92 A HA -0.058 4.263 4.320 0.003 0.000 0.216 92 A C 2.515 179.925 177.584 -0.289 0.000 1.186 92 A CA 1.780 53.752 52.037 -0.109 0.000 0.620 92 A CB -1.365 17.597 19.000 -0.063 0.000 0.822 92 A HN 0.353 nan 8.150 nan 0.000 0.443 93 G N -0.630 108.096 108.800 -0.122 0.000 2.442 93 G HA2 -0.226 3.736 3.960 0.003 0.000 0.219 93 G HA3 -0.226 3.736 3.960 0.003 0.000 0.219 93 G C 1.442 176.301 174.900 -0.068 0.000 1.141 93 G CA 1.092 46.119 45.100 -0.121 0.000 0.763 93 G HN 0.663 nan 8.290 nan 0.000 0.554 94 E N 0.096 120.287 120.200 -0.016 0.000 2.158 94 E HA 0.145 4.497 4.350 0.003 0.000 0.191 94 E C 2.794 179.416 176.600 0.037 0.000 0.982 94 E CA 0.528 56.939 56.400 0.019 0.000 0.823 94 E CB -0.023 29.697 29.700 0.032 0.000 0.766 94 E HN 0.417 nan 8.360 nan 0.000 0.468 95 A N 0.609 123.464 122.820 0.058 0.000 2.016 95 A HA -0.095 4.226 4.320 0.003 0.000 0.217 95 A C 0.768 178.422 177.584 0.116 0.000 1.162 95 A CA 0.046 52.151 52.037 0.113 0.000 0.662 95 A CB -0.438 18.700 19.000 0.230 0.000 0.812 95 A HN 0.341 nan 8.150 nan 0.000 0.450 96 Y N 2.599 122.832 120.300 -0.112 0.000 2.828 96 Y HA 0.081 4.633 4.550 0.003 0.000 0.359 96 Y C 0.306 176.086 175.900 -0.199 0.000 1.258 96 Y CA 0.190 58.147 58.100 -0.239 0.000 1.652 96 Y CB 0.325 38.405 38.460 -0.632 0.000 1.232 96 Y HN 0.459 nan 8.280 nan 0.000 0.513 97 D N 4.542 124.731 120.400 -0.350 0.000 2.650 97 D HA 0.023 4.665 4.640 0.003 0.000 0.265 97 D C -0.573 175.627 176.300 -0.166 0.000 1.339 97 D CA -0.403 53.511 54.000 -0.143 0.000 0.816 97 D CB -0.811 39.946 40.800 -0.070 0.000 1.091 97 D HN 0.173 nan 8.370 nan 0.000 0.483 98 F N 1.113 120.896 119.950 -0.279 0.000 2.553 98 F HA 0.249 4.777 4.527 0.003 0.000 0.356 98 F C 1.236 177.018 175.800 -0.030 0.000 1.142 98 F CA -0.215 57.681 58.000 -0.172 0.000 1.322 98 F CB 0.513 39.308 39.000 -0.341 0.000 1.126 98 F HN -0.098 nan 8.300 nan 0.000 0.599 99 I N 5.228 125.907 120.570 0.183 0.000 2.412 99 I HA 0.230 4.402 4.170 0.003 0.000 0.296 99 I C -1.564 174.621 176.117 0.114 0.000 0.987 99 I CA -1.770 59.555 61.300 0.041 0.000 1.180 99 I CB 2.396 40.288 38.000 -0.180 0.000 1.340 99 I HN 0.397 nan 8.210 nan 0.000 0.455 100 P HA 0.066 nan 4.420 nan 0.000 0.261 100 P C 0.980 178.441 177.300 0.268 0.000 1.268 100 P CA 0.309 63.506 63.100 0.162 0.000 0.833 100 P CB 0.254 32.074 31.700 0.200 0.000 1.231 101 T N 0.504 115.223 114.554 0.275 0.000 2.849 101 T HA -0.114 4.237 4.350 0.003 0.000 0.270 101 T C 1.829 176.615 174.700 0.143 0.000 1.066 101 T CA 2.145 64.380 62.100 0.225 0.000 1.130 101 T CB -0.604 68.431 68.868 0.278 0.000 0.864 101 T HN 0.327 nan 8.240 nan 0.000 0.481 102 S N 0.019 115.877 115.700 0.264 0.000 2.593 102 S HA 0.288 4.759 4.470 0.003 0.000 0.217 102 S C 0.560 175.235 174.600 0.125 0.000 0.966 102 S CA -0.305 58.012 58.200 0.194 0.000 0.914 102 S CB -0.452 62.909 63.200 0.268 0.000 0.776 102 S HN 0.380 nan 8.310 nan 0.000 0.523 103 M N 1.689 121.387 119.600 0.163 0.000 2.598 103 M HA 0.538 5.020 4.480 0.003 0.000 0.317 103 M C -0.855 175.581 176.300 0.226 0.000 1.201 103 M CA -0.669 54.722 55.300 0.151 0.000 0.971 103 M CB 1.233 33.900 32.600 0.112 0.000 1.657 103 M HN -0.000 nan 8.290 nan 0.000 0.470 104 D N 0.735 121.223 120.400 0.148 0.000 2.340 104 D HA 0.512 5.153 4.640 0.003 0.000 0.243 104 D C -2.588 173.668 176.300 -0.073 0.000 0.988 104 D CA -1.272 52.786 54.000 0.097 0.000 0.959 104 D CB 1.561 42.452 40.800 0.152 0.000 1.226 104 D HN 0.154 nan 8.370 nan 0.000 0.509 105 P HA 0.101 nan 4.420 nan 0.000 0.272 105 P C -1.716 175.489 177.300 -0.157 0.000 1.223 105 P CA -0.827 62.046 63.100 -0.378 0.000 0.784 105 P CB 0.421 31.636 31.700 -0.808 0.000 0.923 106 P HA -0.045 nan 4.420 nan 0.000 0.227 106 P C 0.709 178.004 177.300 -0.008 0.000 1.161 106 P CA 1.171 64.249 63.100 -0.036 0.000 0.788 106 P CB 0.268 31.974 31.700 0.010 0.000 0.822 107 E N 0.459 120.679 120.200 0.033 0.000 2.160 107 E HA -0.194 4.158 4.350 0.003 0.000 0.195 107 E C 2.323 179.018 176.600 0.158 0.000 0.991 107 E CA 0.915 57.374 56.400 0.099 0.000 0.810 107 E CB -0.724 29.048 29.700 0.120 0.000 0.742 107 E HN 0.339 nan 8.360 nan 0.000 0.466 108 Q N 0.901 120.753 119.800 0.086 0.000 2.096 108 Q HA -0.226 4.116 4.340 0.003 0.000 0.204 108 Q C 1.991 178.052 176.000 0.101 0.000 0.982 108 Q CA 1.385 57.249 55.803 0.102 0.000 0.850 108 Q CB 0.038 28.753 28.738 -0.038 0.000 0.901 108 Q HN 0.266 nan 8.270 nan 0.000 0.422 109 R N 0.412 120.914 120.500 0.003 0.000 2.094 109 R HA -0.241 4.101 4.340 0.003 0.000 0.239 109 R C 2.513 178.800 176.300 -0.022 0.000 1.137 109 R CA 2.156 58.241 56.100 -0.024 0.000 0.943 109 R CB -0.782 29.484 30.300 -0.057 0.000 0.850 109 R HN 0.585 nan 8.270 nan 0.000 0.433 110 Q N 0.013 119.770 119.800 -0.071 0.000 2.152 110 Q HA -0.174 4.167 4.340 0.003 0.000 0.206 110 Q C 1.773 177.630 176.000 -0.239 0.000 0.985 110 Q CA 1.793 57.475 55.803 -0.202 0.000 0.863 110 Q CB -0.456 28.076 28.738 -0.344 0.000 0.904 110 Q HN 0.342 nan 8.270 nan 0.000 0.422 111 F N 0.727 120.677 119.950 0.000 0.000 2.270 111 F HA 0.113 4.642 4.527 0.003 0.000 0.295 111 F C 2.735 178.544 175.800 0.015 0.000 1.087 111 F CA 0.795 58.804 58.000 0.015 0.000 1.365 111 F CB -0.057 38.963 39.000 0.033 0.000 1.056 111 F HN -0.019 nan 8.300 nan 0.000 0.506 112 R N 0.861 121.464 120.500 0.172 0.000 2.096 112 R HA -0.143 4.198 4.340 0.003 0.000 0.235 112 R C 2.319 178.650 176.300 0.051 0.000 1.127 112 R CA 1.243 57.398 56.100 0.092 0.000 0.968 112 R CB -0.433 29.882 30.300 0.025 0.000 0.861 112 R HN 0.248 nan 8.270 nan 0.000 0.440 113 A N 1.274 124.106 122.820 0.020 0.000 1.883 113 A HA -0.200 4.121 4.320 0.003 0.000 0.217 113 A C 2.041 179.631 177.584 0.010 0.000 1.186 113 A CA 1.481 53.517 52.037 -0.002 0.000 0.624 113 A CB -0.707 18.275 19.000 -0.030 0.000 0.822 113 A HN 0.402 nan 8.150 nan 0.000 0.444 114 L N -0.254 120.978 121.223 0.016 0.000 2.046 114 L HA -0.050 4.292 4.340 0.003 0.000 0.208 114 L C 2.631 179.531 176.870 0.050 0.000 1.077 114 L CA 2.278 57.134 54.840 0.027 0.000 0.747 114 L CB -0.835 41.245 42.059 0.036 0.000 0.896 114 L HN 0.341 nan 8.230 nan 0.000 0.432 115 A N -0.560 122.306 122.820 0.077 0.000 1.972 115 A HA -0.250 4.071 4.320 0.003 0.000 0.219 115 A C 2.168 179.787 177.584 0.058 0.000 1.169 115 A CA 1.746 53.831 52.037 0.080 0.000 0.635 115 A CB -0.939 18.120 19.000 0.099 0.000 0.810 115 A HN 0.606 nan 8.150 nan 0.000 0.446 116 N N -0.151 118.575 118.700 0.045 0.000 2.309 116 N HA -0.132 4.610 4.740 0.003 0.000 0.182 116 N C 1.802 177.330 175.510 0.029 0.000 1.018 116 N CA 1.455 54.526 53.050 0.036 0.000 0.876 116 N CB -0.300 38.202 38.487 0.025 0.000 0.972 116 N HN 0.636 nan 8.380 nan 0.000 0.434 117 Q N -0.620 119.194 119.800 0.022 0.000 2.224 117 Q HA -0.055 4.286 4.340 0.003 0.000 0.203 117 Q C 1.820 177.829 176.000 0.014 0.000 0.970 117 Q CA 1.441 57.252 55.803 0.012 0.000 0.865 117 Q CB 0.181 28.923 28.738 0.006 0.000 0.922 117 Q HN 0.465 nan 8.270 nan 0.000 0.445 118 V N -2.759 117.170 119.914 0.025 0.000 3.174 118 V HA 0.037 4.158 4.120 0.003 0.000 0.254 118 V C 1.631 177.742 176.094 0.028 0.000 1.120 118 V CA 0.696 63.008 62.300 0.020 0.000 1.114 118 V CB 0.296 32.134 31.823 0.025 0.000 0.756 118 V HN 0.231 nan 8.190 nan 0.000 0.467 119 V N -2.221 117.721 119.914 0.047 0.000 3.432 119 V HA 0.690 4.811 4.120 0.003 0.000 0.298 119 V C 1.138 177.268 176.094 0.061 0.000 1.464 119 V CA 0.199 62.535 62.300 0.060 0.000 1.046 119 V CB -0.626 31.250 31.823 0.089 0.000 0.887 119 V HN 0.440 nan 8.190 nan 0.000 0.441 120 G N -0.136 108.698 108.800 0.057 0.000 2.683 120 G HA2 0.281 4.243 3.960 0.003 0.000 0.260 120 G HA3 0.281 4.243 3.960 0.003 0.000 0.260 120 G C 0.560 175.492 174.900 0.054 0.000 1.238 120 G CA 0.262 45.411 45.100 0.081 0.000 0.934 120 G HN 0.183 nan 8.290 nan 0.000 0.534 121 M N 1.481 121.080 119.600 -0.002 0.000 2.088 121 M HA -0.087 4.395 4.480 0.003 0.000 0.256 121 M C 0.173 176.445 176.300 -0.046 0.000 1.071 121 M CA 2.244 57.491 55.300 -0.088 0.000 1.097 121 M CB -0.942 31.498 32.600 -0.267 0.000 1.315 121 M HN 0.401 nan 8.290 nan 0.000 0.406 122 P HA -0.140 nan 4.420 nan 0.000 0.216 122 P C 1.662 178.953 177.300 -0.014 0.000 1.150 122 P CA 1.621 64.704 63.100 -0.029 0.000 0.843 122 P CB -0.243 31.441 31.700 -0.027 0.000 0.787 123 V N 0.047 119.957 119.914 -0.006 0.000 2.453 123 V HA -0.151 3.971 4.120 0.003 0.000 0.247 123 V C 2.872 178.968 176.094 0.002 0.000 1.048 123 V CA 1.393 63.691 62.300 -0.003 0.000 1.049 123 V CB -1.005 30.819 31.823 0.002 0.000 0.672 123 V HN -0.061 nan 8.190 nan 0.000 0.457 124 V N 0.172 120.093 119.914 0.012 0.000 2.407 124 V HA -0.245 3.877 4.120 0.003 0.000 0.248 124 V C 2.267 178.370 176.094 0.015 0.000 1.055 124 V CA 2.074 64.387 62.300 0.021 0.000 1.049 124 V CB -0.686 31.161 31.823 0.041 0.000 0.662 124 V HN 0.561 nan 8.190 nan 0.000 0.455 125 D N 0.044 120.447 120.400 0.005 0.000 2.144 125 D HA -0.188 4.454 4.640 0.003 0.000 0.199 125 D C 2.147 178.450 176.300 0.006 0.000 0.984 125 D CA 1.292 55.295 54.000 0.005 0.000 0.834 125 D CB -0.160 40.636 40.800 -0.006 0.000 0.955 125 D HN 0.438 nan 8.370 nan 0.000 0.465 126 K N 0.412 120.813 120.400 0.001 0.000 2.442 126 K HA -0.012 4.309 4.320 0.003 0.000 0.198 126 K C 1.632 178.232 176.600 0.001 0.000 1.042 126 K CA 0.396 56.682 56.287 -0.001 0.000 0.958 126 K CB 0.128 32.623 32.500 -0.008 0.000 0.766 126 K HN 0.127 nan 8.250 nan 0.000 0.474 127 L N 0.544 121.770 121.223 0.005 0.000 2.664 127 L HA 0.064 4.406 4.340 0.003 0.000 0.233 127 L C 1.828 178.713 176.870 0.024 0.000 1.113 127 L CA -0.102 54.742 54.840 0.006 0.000 0.896 127 L CB 0.042 42.099 42.059 -0.004 0.000 1.163 127 L HN 0.246 nan 8.230 nan 0.000 0.497 128 E N 0.990 121.209 120.200 0.031 0.000 2.048 128 E HA -0.326 4.025 4.350 0.003 0.000 0.202 128 E C 1.301 177.936 176.600 0.058 0.000 1.021 128 E CA 2.203 58.633 56.400 0.049 0.000 0.825 128 E CB -0.572 29.153 29.700 0.042 0.000 0.756 128 E HN 0.548 nan 8.360 nan 0.000 0.454 129 N N 0.720 119.446 118.700 0.043 0.000 2.018 129 N HA -0.191 4.550 4.740 0.003 0.000 0.196 129 N C 2.134 177.678 175.510 0.057 0.000 1.043 129 N CA 1.631 54.708 53.050 0.045 0.000 0.856 129 N CB -0.213 38.292 38.487 0.031 0.000 1.042 129 N HN 0.148 nan 8.380 nan 0.000 0.423 130 R N 0.627 121.155 120.500 0.046 0.000 2.105 130 R HA -0.052 4.290 4.340 0.003 0.000 0.239 130 R C 2.216 178.565 176.300 0.083 0.000 1.135 130 R CA 0.948 57.077 56.100 0.049 0.000 0.967 130 R CB -0.282 30.031 30.300 0.022 0.000 0.861 130 R HN 0.337 nan 8.270 nan 0.000 0.442 131 I N 0.321 120.947 120.570 0.094 0.000 2.252 131 I HA -0.285 3.886 4.170 0.003 0.000 0.245 131 I C 2.625 178.920 176.117 0.297 0.000 1.102 131 I CA 1.167 62.568 61.300 0.169 0.000 1.385 131 I CB -0.250 37.833 38.000 0.139 0.000 1.064 131 I HN 0.157 nan 8.210 nan 0.000 0.414 132 Q N 1.253 121.168 119.800 0.192 0.000 2.050 132 Q HA -0.263 4.078 4.340 0.003 0.000 0.202 132 Q C 2.148 178.231 176.000 0.138 0.000 0.980 132 Q CA 1.800 57.699 55.803 0.159 0.000 0.840 132 Q CB -0.240 28.560 28.738 0.103 0.000 0.898 132 Q HN 0.277 nan 8.270 nan 0.000 0.424 133 E N -0.157 120.112 120.200 0.115 0.000 2.058 133 E HA -0.176 4.176 4.350 0.003 0.000 0.194 133 E C 1.930 178.599 176.600 0.115 0.000 0.997 133 E CA 1.253 57.708 56.400 0.091 0.000 0.801 133 E CB -0.418 29.324 29.700 0.069 0.000 0.746 133 E HN 0.409 nan 8.360 nan 0.000 0.450 134 L N 0.836 122.156 121.223 0.163 0.000 2.017 134 L HA -0.108 4.233 4.340 0.003 0.000 0.208 134 L C 2.333 179.337 176.870 0.223 0.000 1.073 134 L CA 2.377 57.335 54.840 0.196 0.000 0.745 134 L CB -1.010 41.191 42.059 0.237 0.000 0.894 134 L HN 0.100 nan 8.230 nan 0.000 0.432 135 A N -1.216 121.761 122.820 0.261 0.000 1.892 135 A HA -0.280 4.042 4.320 0.003 0.000 0.218 135 A C 2.391 180.021 177.584 0.077 0.000 1.188 135 A CA 2.131 54.190 52.037 0.036 0.000 0.631 135 A CB -1.533 17.423 19.000 -0.073 0.000 0.822 135 A HN 0.648 nan 8.150 nan 0.000 0.447 136 C N -0.242 119.096 119.300 0.064 0.000 2.446 136 C HA -0.051 4.410 4.460 0.003 0.000 0.277 136 C C 3.446 178.449 174.990 0.022 0.000 1.275 136 C CA 1.226 60.257 59.018 0.022 0.000 1.727 136 C CB -1.211 26.542 27.740 0.021 0.000 2.010 136 C HN 0.817 nan 8.230 nan 0.000 0.486 137 S N 1.296 117.027 115.700 0.051 0.000 2.356 137 S HA -0.135 4.336 4.470 0.003 0.000 0.223 137 S C 1.744 176.375 174.600 0.052 0.000 1.032 137 S CA 1.504 59.731 58.200 0.045 0.000 1.005 137 S CB -0.818 62.415 63.200 0.055 0.000 0.867 137 S HN 0.620 nan 8.310 nan 0.000 0.449 138 L N 0.706 121.985 121.223 0.094 0.000 2.046 138 L HA -0.007 4.335 4.340 0.003 0.000 0.208 138 L C 2.666 179.590 176.870 0.091 0.000 1.077 138 L CA 1.440 56.360 54.840 0.133 0.000 0.747 138 L CB -0.532 41.664 42.059 0.229 0.000 0.896 138 L HN 0.336 nan 8.230 nan 0.000 0.432 139 I N -0.608 119.971 120.570 0.014 0.000 2.353 139 I HA -0.232 3.940 4.170 0.003 0.000 0.248 139 I C 2.573 178.559 176.117 -0.218 0.000 1.119 139 I CA 0.883 62.048 61.300 -0.225 0.000 1.417 139 I CB -0.212 37.570 38.000 -0.364 0.000 1.078 139 I HN 0.246 nan 8.210 nan 0.000 0.421 140 E N 1.334 121.464 120.200 -0.117 0.000 2.077 140 E HA -0.177 4.175 4.350 0.003 0.000 0.193 140 E C 2.164 178.742 176.600 -0.036 0.000 0.989 140 E CA 1.825 58.175 56.400 -0.084 0.000 0.800 140 E CB -0.159 29.513 29.700 -0.046 0.000 0.746 140 E HN 0.242 nan 8.360 nan 0.000 0.452 141 S N -0.164 115.532 115.700 -0.006 0.000 2.399 141 S HA -0.064 4.407 4.470 0.003 0.000 0.231 141 S C 1.803 176.431 174.600 0.046 0.000 1.022 141 S CA 1.071 59.285 58.200 0.023 0.000 0.983 141 S CB -0.197 63.026 63.200 0.038 0.000 0.803 141 S HN 0.274 nan 8.310 nan 0.000 0.480 142 L N 0.516 121.767 121.223 0.047 0.000 2.209 142 L HA 0.090 4.432 4.340 0.003 0.000 0.207 142 L C 2.568 179.590 176.870 0.252 0.000 1.094 142 L CA 0.487 55.413 54.840 0.144 0.000 0.790 142 L CB -0.393 41.760 42.059 0.157 0.000 0.932 142 L HN 0.212 nan 8.230 nan 0.000 0.447 143 R N 0.939 121.483 120.500 0.072 0.000 2.136 143 R HA -0.214 4.127 4.340 0.003 0.000 0.242 143 R C -0.488 175.998 176.300 0.309 0.000 1.131 143 R CA 2.560 58.731 56.100 0.120 0.000 0.937 143 R CB -1.295 28.960 30.300 -0.076 0.000 0.863 143 R HN 0.240 nan 8.270 nan 0.000 0.435 144 P HA -0.130 nan 4.420 nan 0.000 0.221 144 P C 0.600 177.927 177.300 0.045 0.000 1.150 144 P CA 1.388 64.547 63.100 0.097 0.000 0.800 144 P CB -0.076 31.652 31.700 0.046 0.000 0.787 145 Q N -0.500 119.318 119.800 0.031 0.000 2.226 145 Q HA -0.004 4.338 4.340 0.003 0.000 0.204 145 Q C 1.549 177.367 176.000 -0.303 0.000 0.975 145 Q CA 1.165 56.916 55.803 -0.088 0.000 0.866 145 Q CB -0.685 28.019 28.738 -0.057 0.000 0.915 145 Q HN 0.307 nan 8.270 nan 0.000 0.440 146 G N 1.195 109.674 108.800 -0.535 0.000 2.153 146 G HA2 -0.319 3.643 3.960 0.003 0.000 0.252 146 G HA3 -0.319 3.643 3.960 0.003 0.000 0.252 146 G C -0.157 173.696 174.900 -1.745 0.000 0.994 146 G CA 0.784 45.074 45.100 -1.349 0.000 0.698 146 G HN 0.471 nan 8.290 nan 0.000 0.521 147 Q N -2.111 116.721 119.800 -1.614 0.000 2.776 147 Q HA 0.601 4.943 4.340 0.003 0.000 0.289 147 Q C -0.408 175.385 176.000 -0.345 0.000 0.912 147 Q CA -0.756 54.488 55.803 -0.931 0.000 0.789 147 Q CB 1.306 29.791 28.738 -0.422 0.000 1.498 147 Q HN 1.584 nan 8.270 nan 0.000 0.408 148 C N -0.420 118.892 119.300 0.019 0.000 3.253 148 C HA 0.628 5.090 4.460 0.003 0.000 0.342 148 C C -1.731 173.385 174.990 0.210 0.000 1.306 148 C CA -0.814 58.326 59.018 0.203 0.000 1.207 148 C CB 1.377 29.390 27.740 0.456 0.000 1.479 148 C HN 0.893 nan 8.230 nan 0.000 0.469 149 N N 1.262 120.068 118.700 0.178 0.000 2.817 149 N HA 0.254 4.996 4.740 0.003 0.000 0.234 149 N C 0.268 175.888 175.510 0.184 0.000 1.066 149 N CA -0.350 52.791 53.050 0.151 0.000 0.926 149 N CB 0.846 39.386 38.487 0.088 0.000 1.176 149 N HN 0.754 nan 8.380 nan 0.000 0.506 150 F N 2.789 122.798 119.950 0.098 0.000 2.087 150 F HA -0.327 4.202 4.527 0.002 0.000 0.299 150 F C 2.572 178.418 175.800 0.077 0.000 1.100 150 F CA 2.198 60.246 58.000 0.080 0.000 1.226 150 F CB -0.286 38.687 39.000 -0.046 0.000 0.983 150 F HN 0.408 nan 8.300 nan 0.000 0.479 151 T N -1.369 113.207 114.554 0.036 0.000 2.684 151 T HA -0.283 4.068 4.350 0.003 0.000 0.267 151 T C 1.648 176.285 174.700 -0.105 0.000 1.036 151 T CA 1.701 63.764 62.100 -0.061 0.000 1.148 151 T CB -0.875 67.995 68.868 0.004 0.000 0.863 151 T HN 0.681 nan 8.240 nan 0.000 0.436 152 E N 0.716 120.890 120.200 -0.043 0.000 2.250 152 E HA -0.007 4.345 4.350 0.003 0.000 0.192 152 E C 1.363 177.945 176.600 -0.030 0.000 0.986 152 E CA 0.671 57.053 56.400 -0.031 0.000 0.849 152 E CB -0.080 29.622 29.700 0.004 0.000 0.797 152 E HN 0.408 nan 8.360 nan 0.000 0.482 153 D N -0.558 119.834 120.400 -0.014 0.000 2.289 153 D HA -0.019 4.623 4.640 0.003 0.000 0.207 153 D C 0.729 177.059 176.300 0.050 0.000 0.966 153 D CA 0.847 54.874 54.000 0.045 0.000 0.868 153 D CB 0.257 41.139 40.800 0.135 0.000 0.943 153 D HN 0.273 nan 8.370 nan 0.000 0.514 154 Y N -0.164 119.953 120.300 -0.305 0.000 3.147 154 Y HA 0.317 4.869 4.550 0.003 0.000 0.219 154 Y C 2.015 177.693 175.900 -0.370 0.000 1.021 154 Y CA 0.603 58.499 58.100 -0.339 0.000 1.440 154 Y CB -0.244 37.959 38.460 -0.428 0.000 1.472 154 Y HN -0.150 nan 8.280 nan 0.000 0.408 155 A N 1.059 123.517 122.820 -0.604 0.000 1.903 155 A HA -0.269 4.052 4.320 0.003 0.000 0.219 155 A C 1.818 179.314 177.584 -0.146 0.000 1.191 155 A CA 2.616 54.478 52.037 -0.291 0.000 0.638 155 A CB -0.695 18.154 19.000 -0.251 0.000 0.823 155 A HN 0.707 nan 8.150 nan 0.000 0.451 156 E N -0.927 119.181 120.200 -0.153 0.000 2.030 156 E HA -0.079 4.273 4.350 0.003 0.000 0.189 156 E C -0.467 176.078 176.600 -0.091 0.000 0.974 156 E CA 0.751 57.095 56.400 -0.092 0.000 0.807 156 E CB -0.672 28.989 29.700 -0.066 0.000 0.771 156 E HN 0.535 nan 8.360 nan 0.000 0.451 157 P HA -0.203 nan 4.420 nan 0.000 0.216 157 P C 1.442 178.691 177.300 -0.086 0.000 1.153 157 P CA 1.170 64.226 63.100 -0.073 0.000 0.848 157 P CB -0.096 31.574 31.700 -0.050 0.000 0.787 158 F N 3.697 123.424 119.950 -0.371 0.000 2.011 158 F HA -0.123 4.406 4.527 0.004 0.000 0.296 158 F C -0.701 174.988 175.800 -0.185 0.000 1.144 158 F CA 2.124 59.881 58.000 -0.405 0.000 1.185 158 F CB -2.203 36.251 39.000 -0.910 0.000 0.961 158 F HN -0.026 nan 8.300 nan 0.000 0.485 159 P HA -0.125 nan 4.420 nan 0.000 0.219 159 P C 2.188 179.385 177.300 -0.173 0.000 1.150 159 P CA 1.881 64.747 63.100 -0.390 0.000 0.814 159 P CB -0.211 31.386 31.700 -0.172 0.000 0.787 160 I N -0.141 120.368 120.570 -0.101 0.000 2.252 160 I HA -0.161 4.010 4.170 0.003 0.000 0.245 160 I C 2.867 178.996 176.117 0.020 0.000 1.102 160 I CA 1.220 62.514 61.300 -0.010 0.000 1.385 160 I CB -0.471 37.519 38.000 -0.017 0.000 1.064 160 I HN -0.145 nan 8.210 nan 0.000 0.414 161 R N 0.480 120.956 120.500 -0.039 0.000 2.092 161 R HA -0.114 4.228 4.340 0.003 0.000 0.231 161 R C 2.291 178.563 176.300 -0.047 0.000 1.119 161 R CA 1.125 57.207 56.100 -0.028 0.000 0.970 161 R CB -0.183 30.098 30.300 -0.030 0.000 0.864 161 R HN 0.253 nan 8.270 nan 0.000 0.440 162 I N 0.260 120.766 120.570 -0.107 0.000 2.163 162 I HA -0.282 3.890 4.170 0.003 0.000 0.243 162 I C 2.212 178.299 176.117 -0.050 0.000 1.085 162 I CA 1.402 62.633 61.300 -0.115 0.000 1.347 162 I CB -0.916 36.946 38.000 -0.230 0.000 1.044 162 I HN 0.075 nan 8.210 nan 0.000 0.408 163 F N 1.373 121.254 119.950 -0.114 0.000 2.146 163 F HA -0.202 4.327 4.527 0.002 0.000 0.298 163 F C 2.543 178.319 175.800 -0.041 0.000 1.096 163 F CA 1.445 59.402 58.000 -0.072 0.000 1.275 163 F CB -0.139 38.820 39.000 -0.068 0.000 1.008 163 F HN -0.077 nan 8.300 nan 0.000 0.480 164 M N -0.385 119.190 119.600 -0.041 0.000 2.296 164 M HA -0.123 4.358 4.480 0.003 0.000 0.265 164 M C 2.213 178.428 176.300 -0.141 0.000 1.064 164 M CA 1.095 56.346 55.300 -0.081 0.000 1.109 164 M CB -1.384 31.234 32.600 0.031 0.000 1.396 164 M HN 0.364 nan 8.290 nan 0.000 0.430 165 L N 0.504 121.652 121.223 -0.125 0.000 2.072 165 L HA -0.102 4.239 4.340 0.003 0.000 0.205 165 L C 2.172 178.951 176.870 -0.152 0.000 1.079 165 L CA 1.356 56.132 54.840 -0.106 0.000 0.752 165 L CB -0.848 41.166 42.059 -0.074 0.000 0.906 165 L HN 0.206 nan 8.230 nan 0.000 0.436 166 L N 0.216 121.302 121.223 -0.228 0.000 2.083 166 L HA 0.001 4.342 4.340 0.003 0.000 0.209 166 L C 2.240 178.932 176.870 -0.297 0.000 1.083 166 L CA 2.025 56.715 54.840 -0.250 0.000 0.752 166 L CB -0.918 40.968 42.059 -0.289 0.000 0.899 166 L HN 0.270 nan 8.230 nan 0.000 0.433 167 A N -0.897 121.658 122.820 -0.443 0.000 2.251 167 A HA 0.378 4.699 4.320 0.003 0.000 0.209 167 A C 1.559 179.048 177.584 -0.159 0.000 1.187 167 A CA 0.467 52.304 52.037 -0.333 0.000 0.823 167 A CB -1.116 17.611 19.000 -0.456 0.000 0.846 167 A HN 0.808 nan 8.150 nan 0.000 0.486 168 G N -0.403 108.317 108.800 -0.134 0.000 2.338 168 G HA2 -0.219 3.743 3.960 0.003 0.000 0.296 168 G HA3 -0.219 3.743 3.960 0.003 0.000 0.296 168 G C -0.143 174.736 174.900 -0.036 0.000 1.040 168 G CA 0.683 45.740 45.100 -0.071 0.000 1.004 168 G HN 0.496 nan 8.290 nan 0.000 0.509 169 L N -0.495 120.715 121.223 -0.021 0.000 2.342 169 L HA 0.509 4.851 4.340 0.003 0.000 0.271 169 L C -2.017 174.884 176.870 0.051 0.000 1.008 169 L CA -2.591 52.277 54.840 0.046 0.000 0.818 169 L CB 2.045 44.176 42.059 0.119 0.000 1.296 169 L HN -0.123 nan 8.230 nan 0.000 0.427 170 P HA 0.063 nan 4.420 nan 0.000 0.267 170 P C 0.078 177.418 177.300 0.065 0.000 1.209 170 P CA -0.084 63.051 63.100 0.060 0.000 0.763 170 P CB 0.548 32.288 31.700 0.068 0.000 0.816 171 E N 2.826 123.051 120.200 0.043 0.000 2.160 171 E HA -0.246 4.105 4.350 0.003 0.000 0.195 171 E C 1.387 178.012 176.600 0.042 0.000 0.991 171 E CA 1.176 57.599 56.400 0.039 0.000 0.810 171 E CB -0.051 29.664 29.700 0.025 0.000 0.742 171 E HN 0.696 nan 8.360 nan 0.000 0.466 172 E N 1.152 121.378 120.200 0.043 0.000 2.401 172 E HA -0.195 4.156 4.350 0.003 0.000 0.199 172 E C 0.780 177.412 176.600 0.054 0.000 1.023 172 E CA 1.012 57.437 56.400 0.041 0.000 0.859 172 E CB -0.002 29.719 29.700 0.035 0.000 0.780 172 E HN 0.115 nan 8.360 nan 0.000 0.523 173 D N 0.592 121.036 120.400 0.074 0.000 2.349 173 D HA 0.099 4.741 4.640 0.003 0.000 0.215 173 D C 1.691 178.018 176.300 0.044 0.000 1.016 173 D CA 0.148 54.199 54.000 0.086 0.000 0.870 173 D CB 0.059 40.957 40.800 0.164 0.000 0.917 173 D HN 0.303 nan 8.370 nan 0.000 0.524 174 I N 1.431 122.026 120.570 0.041 0.000 2.163 174 I HA -0.214 3.957 4.170 0.003 0.000 0.243 174 I C -0.603 175.529 176.117 0.026 0.000 1.085 174 I CA 1.192 62.507 61.300 0.024 0.000 1.347 174 I CB -1.236 36.779 38.000 0.024 0.000 1.044 174 I HN 0.007 nan 8.210 nan 0.000 0.408 175 P HA -0.230 nan 4.420 nan 0.000 0.215 175 P C 1.497 178.857 177.300 0.100 0.000 1.157 175 P CA 1.718 64.854 63.100 0.059 0.000 0.874 175 P CB -0.059 31.670 31.700 0.049 0.000 0.790 176 H N -0.584 118.480 119.070 -0.010 0.000 2.299 176 H HA -0.041 4.516 4.556 0.003 0.000 0.302 176 H C 1.841 177.163 175.328 -0.010 0.000 1.078 176 H CA 1.513 57.559 56.048 -0.003 0.000 1.323 176 H CB -1.030 28.700 29.762 -0.054 0.000 1.381 176 H HN -0.070 nan 8.280 nan 0.000 0.498 177 L N -0.046 121.084 121.223 -0.155 0.000 2.017 177 L HA -0.168 4.173 4.340 0.003 0.000 0.208 177 L C 2.552 179.323 176.870 -0.164 0.000 1.073 177 L CA 1.753 56.442 54.840 -0.253 0.000 0.745 177 L CB -0.516 41.406 42.059 -0.227 0.000 0.894 177 L HN 0.222 nan 8.230 nan 0.000 0.432 178 K N 0.063 120.416 120.400 -0.078 0.000 2.097 178 K HA -0.259 4.063 4.320 0.003 0.000 0.206 178 K C 2.142 178.709 176.600 -0.054 0.000 1.049 178 K CA 1.590 57.843 56.287 -0.057 0.000 0.933 178 K CB -0.668 31.823 32.500 -0.016 0.000 0.717 178 K HN 0.265 nan 8.250 nan 0.000 0.442 179 Y N 0.765 120.995 120.300 -0.117 0.000 2.145 179 Y HA -0.149 4.402 4.550 0.002 0.000 0.286 179 Y C 1.607 177.425 175.900 -0.137 0.000 1.145 179 Y CA 1.891 59.929 58.100 -0.105 0.000 1.148 179 Y CB -0.258 38.146 38.460 -0.093 0.000 0.981 179 Y HN 0.033 nan 8.280 nan 0.000 0.507 180 L N -0.163 120.855 121.223 -0.343 0.000 2.046 180 L HA -0.227 4.114 4.340 0.003 0.000 0.208 180 L C 2.662 179.344 176.870 -0.313 0.000 1.077 180 L CA 2.010 56.607 54.840 -0.404 0.000 0.747 180 L CB -1.237 40.617 42.059 -0.341 0.000 0.896 180 L HN 0.430 nan 8.230 nan 0.000 0.432 181 T N -3.639 110.783 114.554 -0.221 0.000 2.708 181 T HA -0.201 4.151 4.350 0.003 0.000 0.266 181 T C 1.486 176.128 174.700 -0.098 0.000 1.037 181 T CA 1.466 63.486 62.100 -0.134 0.000 1.146 181 T CB -0.451 68.347 68.868 -0.117 0.000 0.865 181 T HN 0.183 nan 8.240 nan 0.000 0.435 182 D N 1.187 121.502 120.400 -0.142 0.000 2.178 182 D HA -0.068 4.574 4.640 0.003 0.000 0.201 182 D C 2.394 178.622 176.300 -0.121 0.000 0.980 182 D CA 0.804 54.741 54.000 -0.105 0.000 0.842 182 D CB -0.291 40.445 40.800 -0.108 0.000 0.948 182 D HN 0.372 nan 8.370 nan 0.000 0.472 183 Q N -0.570 119.080 119.800 -0.250 0.000 2.297 183 Q HA 0.070 4.411 4.340 0.003 0.000 0.204 183 Q C 2.046 178.032 176.000 -0.025 0.000 0.962 183 Q CA 0.541 56.217 55.803 -0.211 0.000 0.879 183 Q CB -0.160 28.357 28.738 -0.369 0.000 0.947 183 Q HN 0.443 nan 8.270 nan 0.000 0.462 184 M N -0.396 119.236 119.600 0.053 0.000 2.476 184 M HA -0.037 4.445 4.480 0.003 0.000 0.262 184 M C 1.764 178.318 176.300 0.423 0.000 1.111 184 M CA 1.489 57.004 55.300 0.359 0.000 1.127 184 M CB 0.120 32.943 32.600 0.371 0.000 1.376 184 M HN 0.228 nan 8.290 nan 0.000 0.465 185 T N -2.236 112.453 114.554 0.224 0.000 3.042 185 T HA 0.183 4.534 4.350 0.003 0.000 0.245 185 T C 1.043 175.864 174.700 0.203 0.000 1.029 185 T CA -0.097 62.109 62.100 0.176 0.000 1.120 185 T CB 0.214 69.150 68.868 0.112 0.000 0.917 185 T HN 0.257 nan 8.240 nan 0.000 0.467 186 R N 2.147 122.731 120.500 0.141 0.000 2.684 186 R HA 0.305 4.646 4.340 0.003 0.000 0.252 186 R C -3.033 173.288 176.300 0.034 0.000 1.628 186 R CA -1.556 54.633 56.100 0.148 0.000 1.622 186 R CB 1.302 31.679 30.300 0.128 0.000 1.418 186 R HN 0.343 nan 8.270 nan 0.000 0.697 187 P HA -0.058 nan 4.420 nan 0.000 0.263 187 P C -0.304 176.956 177.300 -0.067 0.000 1.195 187 P CA 0.334 63.385 63.100 -0.082 0.000 0.762 187 P CB 0.827 32.458 31.700 -0.116 0.000 0.799 188 D N 2.103 122.482 120.400 -0.036 0.000 2.355 188 D HA 0.060 4.701 4.640 0.003 0.000 0.218 188 D C 1.473 177.769 176.300 -0.007 0.000 1.004 188 D CA 0.674 54.672 54.000 -0.002 0.000 0.880 188 D CB -0.419 40.403 40.800 0.036 0.000 0.911 188 D HN 0.609 nan 8.370 nan 0.000 0.528 189 G N -0.113 108.672 108.800 -0.025 0.000 2.195 189 G HA2 -0.328 3.633 3.960 0.003 0.000 0.224 189 G HA3 -0.328 3.633 3.960 0.003 0.000 0.224 189 G C 1.167 176.072 174.900 0.008 0.000 0.990 189 G CA 0.521 45.610 45.100 -0.019 0.000 0.639 189 G HN 0.652 nan 8.290 nan 0.000 0.514 190 S N -0.962 114.759 115.700 0.036 0.000 2.561 190 S HA 0.601 5.073 4.470 0.003 0.000 0.225 190 S C 0.703 175.345 174.600 0.070 0.000 0.977 190 S CA 1.228 59.470 58.200 0.070 0.000 0.926 190 S CB 0.289 63.570 63.200 0.135 0.000 0.769 190 S HN 0.920 nan 8.310 nan 0.000 0.533 191 M N 1.912 121.529 119.600 0.029 0.000 2.365 191 M HA 0.281 4.763 4.480 0.003 0.000 0.288 191 M C -0.956 175.336 176.300 -0.012 0.000 1.152 191 M CA -0.290 55.017 55.300 0.012 0.000 0.948 191 M CB 2.156 34.758 32.600 0.005 0.000 1.729 191 M HN 0.282 nan 8.290 nan 0.000 0.487 192 T N 0.137 114.693 114.554 0.003 0.000 2.816 192 T HA 0.295 4.646 4.350 0.003 0.000 0.282 192 T C 0.698 175.425 174.700 0.045 0.000 0.993 192 T CA -0.458 61.663 62.100 0.035 0.000 0.994 192 T CB 0.680 69.576 68.868 0.048 0.000 1.025 192 T HN 0.601 nan 8.240 nan 0.000 0.529 193 F N 1.449 121.392 119.950 -0.011 0.000 2.126 193 F HA 0.025 4.553 4.527 0.003 0.000 0.299 193 F C 2.562 178.327 175.800 -0.058 0.000 1.096 193 F CA 1.811 59.812 58.000 0.002 0.000 1.255 193 F CB -0.955 38.093 39.000 0.079 0.000 0.997 193 F HN 0.750 nan 8.300 nan 0.000 0.479 194 A N 0.223 123.087 122.820 0.074 0.000 1.883 194 A HA -0.241 4.081 4.320 0.003 0.000 0.217 194 A C 2.100 179.594 177.584 -0.150 0.000 1.186 194 A CA 2.061 54.074 52.037 -0.040 0.000 0.624 194 A CB -0.954 18.074 19.000 0.048 0.000 0.822 194 A HN 0.585 nan 8.150 nan 0.000 0.444 195 E N -0.298 119.845 120.200 -0.095 0.000 2.072 195 E HA -0.074 4.277 4.350 0.003 0.000 0.191 195 E C 2.318 178.832 176.600 -0.144 0.000 0.985 195 E CA 0.942 57.292 56.400 -0.083 0.000 0.801 195 E CB -0.313 29.369 29.700 -0.029 0.000 0.750 195 E HN 0.616 nan 8.360 nan 0.000 0.452 196 A N 1.782 124.472 122.820 -0.216 0.000 1.933 196 A HA -0.221 4.100 4.320 0.003 0.000 0.218 196 A C 2.085 179.439 177.584 -0.382 0.000 1.175 196 A CA 1.521 53.393 52.037 -0.275 0.000 0.628 196 A CB -0.362 18.449 19.000 -0.314 0.000 0.814 196 A HN 0.058 nan 8.150 nan 0.000 0.444 197 K N -0.111 119.933 120.400 -0.593 0.000 2.057 197 K HA -0.186 4.135 4.320 0.003 0.000 0.207 197 K C 1.877 178.114 176.600 -0.606 0.000 1.049 197 K CA 1.684 57.507 56.287 -0.772 0.000 0.931 197 K CB -0.193 31.680 32.500 -1.044 0.000 0.714 197 K HN 0.633 nan 8.250 nan 0.000 0.440 198 E N -0.009 119.988 120.200 -0.338 0.000 2.110 198 E HA -0.188 4.164 4.350 0.003 0.000 0.193 198 E C 1.937 178.527 176.600 -0.018 0.000 0.988 198 E CA 1.085 57.418 56.400 -0.111 0.000 0.804 198 E CB -0.109 29.566 29.700 -0.042 0.000 0.745 198 E HN 0.412 nan 8.360 nan 0.000 0.458 199 A N 1.336 124.130 122.820 -0.043 0.000 1.930 199 A HA -0.129 4.192 4.320 0.003 0.000 0.217 199 A C 2.158 179.798 177.584 0.094 0.000 1.175 199 A CA 0.782 52.853 52.037 0.057 0.000 0.627 199 A CB -0.549 18.479 19.000 0.047 0.000 0.815 199 A HN 0.232 nan 8.150 nan 0.000 0.443 200 L N -1.629 119.574 121.223 -0.032 0.000 2.046 200 L HA -0.184 4.157 4.340 0.003 0.000 0.208 200 L C 2.518 179.535 176.870 0.245 0.000 1.077 200 L CA 1.584 56.443 54.840 0.032 0.000 0.747 200 L CB -0.368 41.630 42.059 -0.101 0.000 0.896 200 L HN 0.479 nan 8.230 nan 0.000 0.432 201 Y N -0.084 120.265 120.300 0.081 0.000 2.200 201 Y HA -0.279 4.273 4.550 0.003 0.000 0.290 201 Y C 2.409 178.364 175.900 0.091 0.000 1.137 201 Y CA 1.303 59.448 58.100 0.075 0.000 1.163 201 Y CB -0.955 37.511 38.460 0.009 0.000 0.988 201 Y HN 0.372 nan 8.280 nan 0.000 0.518 202 D N -1.011 119.544 120.400 0.259 0.000 2.149 202 D HA -0.268 4.374 4.640 0.003 0.000 0.198 202 D C 2.148 178.565 176.300 0.195 0.000 0.990 202 D CA 1.214 55.323 54.000 0.182 0.000 0.839 202 D CB -0.409 40.483 40.800 0.154 0.000 0.948 202 D HN 0.343 nan 8.370 nan 0.000 0.460 203 Y N 0.573 120.951 120.300 0.130 0.000 2.145 203 Y HA -0.095 4.457 4.550 0.003 0.000 0.286 203 Y C 1.968 177.929 175.900 0.102 0.000 1.145 203 Y CA 1.522 59.696 58.100 0.123 0.000 1.148 203 Y CB -0.334 38.225 38.460 0.166 0.000 0.981 203 Y HN 0.019 nan 8.280 nan 0.000 0.507 204 L N -0.410 120.909 121.223 0.161 0.000 2.056 204 L HA -0.202 4.139 4.340 0.003 0.000 0.207 204 L C 2.446 179.297 176.870 -0.031 0.000 1.078 204 L CA 1.194 56.056 54.840 0.037 0.000 0.749 204 L CB -0.601 41.576 42.059 0.197 0.000 0.901 204 L HN 0.286 nan 8.230 nan 0.000 0.433 205 I N 0.461 121.035 120.570 0.006 0.000 2.091 205 I HA -0.307 3.864 4.170 0.003 0.000 0.240 205 I C -0.169 175.920 176.117 -0.046 0.000 1.046 205 I CA 1.991 63.278 61.300 -0.021 0.000 1.306 205 I CB -1.694 36.304 38.000 -0.003 0.000 1.018 205 I HN 0.287 nan 8.210 nan 0.000 0.404 206 P HA -0.120 nan 4.420 nan 0.000 0.219 206 P C 1.850 179.097 177.300 -0.088 0.000 1.150 206 P CA 1.654 64.711 63.100 -0.070 0.000 0.814 206 P CB -0.040 31.615 31.700 -0.074 0.000 0.787 207 I N -0.467 120.025 120.570 -0.131 0.000 2.233 207 I HA -0.168 4.003 4.170 0.003 0.000 0.243 207 I C 2.693 178.767 176.117 -0.072 0.000 1.093 207 I CA 1.090 62.315 61.300 -0.125 0.000 1.380 207 I CB -0.497 37.387 38.000 -0.193 0.000 1.067 207 I HN -0.196 nan 8.210 nan 0.000 0.413 208 I N 0.721 121.257 120.570 -0.057 0.000 2.286 208 I HA -0.289 3.883 4.170 0.003 0.000 0.248 208 I C 2.602 178.701 176.117 -0.030 0.000 1.115 208 I CA 1.377 62.657 61.300 -0.032 0.000 1.392 208 I CB -0.236 37.751 38.000 -0.022 0.000 1.065 208 I HN 0.267 nan 8.210 nan 0.000 0.418 209 E N 1.104 121.283 120.200 -0.035 0.000 2.072 209 E HA -0.285 4.067 4.350 0.003 0.000 0.191 209 E C 2.106 178.689 176.600 -0.029 0.000 0.985 209 E CA 1.488 57.870 56.400 -0.029 0.000 0.801 209 E CB -0.238 29.445 29.700 -0.030 0.000 0.750 209 E HN 0.456 nan 8.360 nan 0.000 0.452 210 Q N 0.013 119.791 119.800 -0.036 0.000 2.124 210 Q HA -0.147 4.194 4.340 0.003 0.000 0.202 210 Q C 1.927 177.910 176.000 -0.029 0.000 0.977 210 Q CA 1.446 57.229 55.803 -0.033 0.000 0.850 210 Q CB -0.013 28.700 28.738 -0.042 0.000 0.901 210 Q HN 0.192 nan 8.270 nan 0.000 0.429 211 R N -0.611 119.871 120.500 -0.029 0.000 2.275 211 R HA 0.084 4.425 4.340 0.003 0.000 0.199 211 R C 2.026 178.315 176.300 -0.018 0.000 0.989 211 R CA 0.369 56.455 56.100 -0.024 0.000 1.016 211 R CB 0.166 30.451 30.300 -0.026 0.000 0.918 211 R HN 0.178 nan 8.270 nan 0.000 0.473 212 R N -0.043 120.446 120.500 -0.017 0.000 2.200 212 R HA 0.016 4.357 4.340 0.003 0.000 0.208 212 R C 1.787 178.079 176.300 -0.013 0.000 1.033 212 R CA 0.618 56.710 56.100 -0.013 0.000 1.000 212 R CB 0.264 30.557 30.300 -0.012 0.000 0.906 212 R HN 0.125 nan 8.270 nan 0.000 0.462 213 Q N 0.534 120.325 119.800 -0.015 0.000 2.107 213 Q HA 0.053 4.394 4.340 0.003 0.000 0.195 213 Q C 0.256 176.247 176.000 -0.014 0.000 0.964 213 Q CA 1.198 56.992 55.803 -0.014 0.000 0.833 213 Q CB 0.376 29.105 28.738 -0.016 0.000 0.910 213 Q HN 0.089 nan 8.270 nan 0.000 0.465 214 K N 1.578 121.969 120.400 -0.016 0.000 2.459 214 K HA 0.351 4.672 4.320 0.003 0.000 0.218 214 K C -2.543 174.047 176.600 -0.017 0.000 1.067 214 K CA -1.607 54.670 56.287 -0.016 0.000 1.045 214 K CB 1.238 33.728 32.500 -0.016 0.000 1.623 214 K HN -0.048 nan 8.250 nan 0.000 0.509 215 P HA -0.087 nan 4.420 nan 0.000 0.262 215 P C 0.109 177.399 177.300 -0.017 0.000 1.182 215 P CA 0.282 63.373 63.100 -0.015 0.000 0.761 215 P CB 0.935 32.627 31.700 -0.013 0.000 0.795 216 G N 1.233 110.021 108.800 -0.019 0.000 2.971 216 G HA2 0.461 4.422 3.960 0.003 0.000 0.235 216 G HA3 0.461 4.422 3.960 0.003 0.000 0.235 216 G C 0.483 175.370 174.900 -0.022 0.000 1.351 216 G CA -0.209 44.878 45.100 -0.021 0.000 1.039 216 G HN 0.403 nan 8.290 nan 0.000 0.563 217 T N -1.839 112.700 114.554 -0.025 0.000 3.044 217 T HA 0.172 4.524 4.350 0.003 0.000 0.260 217 T C 0.520 175.200 174.700 -0.034 0.000 1.019 217 T CA 0.380 62.465 62.100 -0.026 0.000 0.921 217 T CB -0.199 68.654 68.868 -0.024 0.000 1.053 217 T HN 0.596 nan 8.240 nan 0.000 0.533 218 D N 1.450 121.825 120.400 -0.042 0.000 2.368 218 D HA 0.250 4.892 4.640 0.003 0.000 0.240 218 D C 1.490 177.755 176.300 -0.058 0.000 1.169 218 D CA 0.111 54.074 54.000 -0.060 0.000 0.906 218 D CB 1.371 42.132 40.800 -0.065 0.000 1.187 218 D HN 0.122 nan 8.370 nan 0.000 0.435 219 A N 1.976 124.745 122.820 -0.084 0.000 1.948 219 A HA -0.195 4.127 4.320 0.003 0.000 0.220 219 A C 2.357 179.922 177.584 -0.031 0.000 1.177 219 A CA 1.291 53.289 52.037 -0.065 0.000 0.636 219 A CB -0.730 18.203 19.000 -0.112 0.000 0.815 219 A HN 0.699 nan 8.150 nan 0.000 0.449 220 I N -0.634 119.914 120.570 -0.038 0.000 2.252 220 I HA -0.192 3.979 4.170 0.003 0.000 0.245 220 I C 2.647 178.761 176.117 -0.006 0.000 1.102 220 I CA 1.369 62.665 61.300 -0.006 0.000 1.385 220 I CB -0.333 37.664 38.000 -0.006 0.000 1.064 220 I HN 0.232 nan 8.210 nan 0.000 0.414 221 S N 0.934 116.623 115.700 -0.018 0.000 2.368 221 S HA -0.102 4.369 4.470 0.003 0.000 0.225 221 S C 2.019 176.614 174.600 -0.008 0.000 1.030 221 S CA 1.217 59.408 58.200 -0.014 0.000 0.999 221 S CB -0.266 62.922 63.200 -0.020 0.000 0.844 221 S HN 0.326 nan 8.310 nan 0.000 0.459 222 I N 0.973 121.538 120.570 -0.009 0.000 2.226 222 I HA -0.148 4.024 4.170 0.003 0.000 0.245 222 I C 2.138 178.261 176.117 0.009 0.000 1.100 222 I CA 0.927 62.225 61.300 -0.003 0.000 1.374 222 I CB -0.413 37.584 38.000 -0.006 0.000 1.057 222 I HN 0.163 nan 8.210 nan 0.000 0.413 223 V N 0.919 120.845 119.914 0.019 0.000 2.283 223 V HA -0.218 3.903 4.120 0.003 0.000 0.243 223 V C 2.687 178.802 176.094 0.036 0.000 1.039 223 V CA 1.895 64.219 62.300 0.039 0.000 1.016 223 V CB -0.906 30.951 31.823 0.056 0.000 0.650 223 V HN 0.473 nan 8.190 nan 0.000 0.449 224 A N 0.073 122.907 122.820 0.024 0.000 2.019 224 A HA -0.174 4.148 4.320 0.003 0.000 0.219 224 A C 1.792 179.383 177.584 0.012 0.000 1.164 224 A CA 1.785 53.832 52.037 0.018 0.000 0.644 224 A CB -0.429 18.574 19.000 0.006 0.000 0.805 224 A HN 0.612 nan 8.150 nan 0.000 0.449 225 N N -0.349 118.355 118.700 0.007 0.000 2.214 225 N HA 0.126 4.868 4.740 0.003 0.000 0.214 225 N C 0.715 176.226 175.510 0.001 0.000 1.132 225 N CA 0.609 53.660 53.050 0.001 0.000 0.856 225 N CB 0.589 39.074 38.487 -0.004 0.000 1.020 225 N HN 0.406 nan 8.380 nan 0.000 0.509 226 G N 0.077 108.881 108.800 0.007 0.000 2.588 226 G HA2 0.381 4.343 3.960 0.003 0.000 0.281 226 G HA3 0.381 4.343 3.960 0.003 0.000 0.281 226 G C -0.289 174.606 174.900 -0.009 0.000 1.236 226 G CA -0.189 44.911 45.100 0.001 0.000 0.969 226 G HN 0.065 nan 8.290 nan 0.000 0.504 227 Q N -1.611 118.174 119.800 -0.026 0.000 2.387 227 Q HA 0.504 4.846 4.340 0.003 0.000 0.273 227 Q C -1.118 174.827 176.000 -0.091 0.000 1.089 227 Q CA -0.793 54.981 55.803 -0.049 0.000 0.824 227 Q CB 2.899 31.609 28.738 -0.046 0.000 1.367 227 Q HN 0.273 nan 8.270 nan 0.000 0.443 228 V N 2.891 122.718 119.914 -0.145 0.000 2.275 228 V HA 0.174 4.296 4.120 0.003 0.000 0.272 228 V C -0.307 175.652 176.094 -0.225 0.000 1.028 228 V CA -0.726 61.405 62.300 -0.281 0.000 0.810 228 V CB 0.445 31.967 31.823 -0.502 0.000 1.043 228 V HN 0.838 nan 8.190 nan 0.000 0.453 229 N N 4.116 122.710 118.700 -0.176 0.000 2.727 229 N HA -0.217 4.525 4.740 0.003 0.000 0.249 229 N C 1.185 176.639 175.510 -0.093 0.000 1.048 229 N CA 1.826 54.801 53.050 -0.125 0.000 0.714 229 N CB -1.019 37.386 38.487 -0.136 0.000 0.959 229 N HN 1.349 nan 8.380 nan 0.000 0.544 230 G N -1.831 106.922 108.800 -0.080 0.000 2.254 230 G HA2 -0.327 3.635 3.960 0.003 0.000 0.225 230 G HA3 -0.327 3.635 3.960 0.003 0.000 0.225 230 G C -0.015 174.853 174.900 -0.052 0.000 1.003 230 G CA 0.338 45.403 45.100 -0.057 0.000 0.622 230 G HN 0.818 nan 8.290 nan 0.000 0.507 231 R N 1.187 121.648 120.500 -0.065 0.000 2.604 231 R HA 0.722 5.064 4.340 0.003 0.000 0.287 231 R C -2.709 173.564 176.300 -0.045 0.000 0.970 231 R CA -2.291 53.780 56.100 -0.048 0.000 0.946 231 R CB 0.929 31.203 30.300 -0.043 0.000 1.127 231 R HN 0.162 nan 8.270 nan 0.000 0.473 232 P HA -0.050 nan 4.420 nan 0.000 0.265 232 P C -0.330 176.971 177.300 0.001 0.000 1.193 232 P CA 0.018 63.110 63.100 -0.013 0.000 0.765 232 P CB 0.716 32.412 31.700 -0.007 0.000 0.823 233 I N 3.034 123.612 120.570 0.014 0.000 2.638 233 I HA 0.098 4.270 4.170 0.003 0.000 0.286 233 I C 0.947 177.095 176.117 0.053 0.000 1.088 233 I CA -0.124 61.211 61.300 0.058 0.000 1.397 233 I CB 1.114 39.164 38.000 0.084 0.000 1.414 233 I HN 0.418 nan 8.210 nan 0.000 0.566 234 T N 2.309 116.905 114.554 0.070 0.000 2.849 234 T HA 0.200 4.552 4.350 0.003 0.000 0.284 234 T C 1.057 175.768 174.700 0.020 0.000 1.004 234 T CA -0.474 61.648 62.100 0.037 0.000 1.021 234 T CB 1.502 70.390 68.868 0.034 0.000 1.013 234 T HN 0.664 nan 8.240 nan 0.000 0.527 235 S N 0.457 116.155 115.700 -0.003 0.000 2.356 235 S HA -0.128 4.344 4.470 0.003 0.000 0.223 235 S C 1.691 176.261 174.600 -0.050 0.000 1.032 235 S CA 1.581 59.768 58.200 -0.022 0.000 1.005 235 S CB -0.668 62.515 63.200 -0.028 0.000 0.867 235 S HN 0.954 nan 8.310 nan 0.000 0.449 236 D N 0.811 121.173 120.400 -0.062 0.000 2.117 236 D HA -0.114 4.527 4.640 0.003 0.000 0.197 236 D C 1.974 178.201 176.300 -0.122 0.000 0.987 236 D CA 1.202 55.131 54.000 -0.118 0.000 0.829 236 D CB -0.054 40.685 40.800 -0.101 0.000 0.961 236 D HN 0.448 nan 8.370 nan 0.000 0.460 237 E N -0.269 119.902 120.200 -0.049 0.000 2.051 237 E HA -0.154 4.198 4.350 0.003 0.000 0.192 237 E C 2.130 178.729 176.600 -0.001 0.000 0.991 237 E CA 0.987 57.371 56.400 -0.027 0.000 0.799 237 E CB -0.166 29.605 29.700 0.117 0.000 0.748 237 E HN 0.342 nan 8.360 nan 0.000 0.449 238 A N 1.622 124.455 122.820 0.023 0.000 1.908 238 A HA -0.261 4.061 4.320 0.003 0.000 0.218 238 A C 2.057 179.650 177.584 0.015 0.000 1.181 238 A CA 1.707 53.766 52.037 0.036 0.000 0.627 238 A CB -0.417 18.599 19.000 0.027 0.000 0.818 238 A HN 0.082 nan 8.150 nan 0.000 0.445 239 K N -0.321 120.047 120.400 -0.054 0.000 2.026 239 K HA -0.160 4.162 4.320 0.003 0.000 0.208 239 K C 2.217 178.778 176.600 -0.066 0.000 1.048 239 K CA 1.493 57.719 56.287 -0.102 0.000 0.929 239 K CB -0.211 32.118 32.500 -0.286 0.000 0.713 239 K HN 0.448 nan 8.250 nan 0.000 0.439 240 R N 0.050 120.465 120.500 -0.141 0.000 2.152 240 R HA -0.089 4.252 4.340 0.003 0.000 0.232 240 R C 2.356 178.790 176.300 0.223 0.000 1.117 240 R CA 1.572 57.704 56.100 0.053 0.000 0.981 240 R CB -0.175 30.085 30.300 -0.066 0.000 0.870 240 R HN 0.366 nan 8.270 nan 0.000 0.451 241 M N -0.390 119.279 119.600 0.116 0.000 2.248 241 M HA -0.092 4.390 4.480 0.003 0.000 0.265 241 M C 1.920 178.297 176.300 0.128 0.000 1.079 241 M CA 1.349 56.722 55.300 0.122 0.000 1.150 241 M CB 0.084 32.751 32.600 0.112 0.000 1.366 241 M HN 0.199 nan 8.290 nan 0.000 0.433 242 C N 0.725 120.107 119.300 0.137 0.000 2.425 242 C HA -0.065 4.397 4.460 0.003 0.000 0.277 242 C C 2.747 177.838 174.990 0.168 0.000 1.280 242 C CA 1.134 60.243 59.018 0.151 0.000 1.744 242 C CB -1.860 25.965 27.740 0.140 0.000 1.989 242 C HN 0.813 nan 8.230 nan 0.000 0.491 243 G N 0.251 109.198 108.800 0.245 0.000 2.422 243 G HA2 -0.181 3.780 3.960 0.003 0.000 0.218 243 G HA3 -0.181 3.780 3.960 0.003 0.000 0.218 243 G C 1.592 176.347 174.900 -0.241 0.000 1.146 243 G CA 0.575 45.819 45.100 0.239 0.000 0.769 243 G HN 0.467 nan 8.290 nan 0.000 0.547 244 L N 0.469 121.489 121.223 -0.339 0.000 2.027 244 L HA 0.073 4.414 4.340 0.003 0.000 0.206 244 L C 2.775 179.450 176.870 -0.326 0.000 1.074 244 L CA 1.445 55.883 54.840 -0.670 0.000 0.745 244 L CB -0.782 41.123 42.059 -0.257 0.000 0.898 244 L HN 0.230 nan 8.230 nan 0.000 0.433 245 L N -0.530 120.637 121.223 -0.094 0.000 2.042 245 L HA -0.286 4.056 4.340 0.003 0.000 0.210 245 L C 2.741 179.519 176.870 -0.154 0.000 1.076 245 L CA 1.122 55.968 54.840 0.010 0.000 0.749 245 L CB -0.530 41.667 42.059 0.230 0.000 0.893 245 L HN 0.298 nan 8.230 nan 0.000 0.432 246 L N -0.891 120.291 121.223 -0.068 0.000 2.017 246 L HA -0.215 4.127 4.340 0.003 0.000 0.208 246 L C 2.541 179.176 176.870 -0.391 0.000 1.073 246 L CA 1.050 55.776 54.840 -0.189 0.000 0.745 246 L CB -0.405 41.681 42.059 0.045 0.000 0.894 246 L HN 0.054 nan 8.230 nan 0.000 0.432 247 V N -0.060 119.651 119.914 -0.338 0.000 2.295 247 V HA -0.238 3.884 4.120 0.003 0.000 0.246 247 V C 2.569 178.505 176.094 -0.264 0.000 1.049 247 V CA 2.033 64.160 62.300 -0.289 0.000 1.024 247 V CB -1.327 30.293 31.823 -0.338 0.000 0.648 247 V HN 0.599 nan 8.190 nan 0.000 0.447 248 G N -0.215 108.414 108.800 -0.285 0.000 2.448 248 G HA2 -0.108 3.853 3.960 0.003 0.000 0.219 248 G HA3 -0.108 3.853 3.960 0.003 0.000 0.219 248 G C 1.432 176.145 174.900 -0.312 0.000 1.127 248 G CA 0.864 45.833 45.100 -0.218 0.000 0.766 248 G HN 0.624 nan 8.290 nan 0.000 0.552 249 G N -0.379 108.042 108.800 -0.633 0.000 3.042 249 G HA2 0.269 4.230 3.960 0.003 0.000 0.212 249 G HA3 0.269 4.230 3.960 0.003 0.000 0.212 249 G C 1.068 175.666 174.900 -0.503 0.000 1.166 249 G CA 0.015 44.648 45.100 -0.779 0.000 0.767 249 G HN 0.302 nan 8.290 nan 0.000 0.546 250 L N -0.433 120.566 121.223 -0.373 0.000 2.766 250 L HA 0.411 4.753 4.340 0.003 0.000 0.242 250 L C 1.204 178.005 176.870 -0.115 0.000 1.136 250 L CA 0.535 55.252 54.840 -0.204 0.000 0.933 250 L CB 1.148 43.098 42.059 -0.182 0.000 1.241 250 L HN 0.007 nan 8.230 nan 0.000 0.522 251 D N -2.032 118.311 120.400 -0.096 0.000 2.871 251 D HA -0.025 4.616 4.640 0.003 0.000 0.291 251 D C 2.046 178.348 176.300 0.003 0.000 1.150 251 D CA 1.380 55.357 54.000 -0.037 0.000 0.999 251 D CB 0.384 41.171 40.800 -0.022 0.000 1.452 251 D HN 0.158 nan 8.370 nan 0.000 0.465 252 T N -0.489 114.069 114.554 0.006 0.000 2.595 252 T HA -0.155 4.197 4.350 0.003 0.000 0.264 252 T C 2.095 176.863 174.700 0.113 0.000 1.058 252 T CA 1.999 64.128 62.100 0.050 0.000 1.166 252 T CB -1.046 67.836 68.868 0.024 0.000 0.863 252 T HN -0.031 nan 8.240 nan 0.000 0.415 253 V N 1.583 121.555 119.914 0.096 0.000 2.407 253 V HA -0.142 3.979 4.120 0.003 0.000 0.248 253 V C 2.975 179.184 176.094 0.192 0.000 1.055 253 V CA 1.372 63.776 62.300 0.173 0.000 1.049 253 V CB -0.933 30.962 31.823 0.120 0.000 0.662 253 V HN 0.395 nan 8.190 nan 0.000 0.455 254 V N 0.840 120.810 119.914 0.093 0.000 2.231 254 V HA -0.305 3.817 4.120 0.003 0.000 0.248 254 V C 2.296 178.429 176.094 0.066 0.000 1.054 254 V CA 2.484 64.819 62.300 0.059 0.000 1.015 254 V CB -0.795 31.026 31.823 -0.003 0.000 0.638 254 V HN 0.606 nan 8.190 nan 0.000 0.444 255 N N -0.903 117.829 118.700 0.053 0.000 2.331 255 N HA -0.101 4.641 4.740 0.003 0.000 0.180 255 N C 1.728 177.264 175.510 0.044 0.000 1.019 255 N CA 1.304 54.332 53.050 -0.037 0.000 0.881 255 N CB -0.260 38.210 38.487 -0.027 0.000 0.972 255 N HN 0.575 nan 8.380 nan 0.000 0.435 256 F N 2.026 122.048 119.950 0.119 0.000 2.146 256 F HA -0.035 4.493 4.527 0.003 0.000 0.298 256 F C 2.106 177.998 175.800 0.153 0.000 1.096 256 F CA 0.873 58.999 58.000 0.210 0.000 1.275 256 F CB -0.140 38.935 39.000 0.125 0.000 1.008 256 F HN -0.107 nan 8.300 nan 0.000 0.480 257 L N -0.539 120.771 121.223 0.145 0.000 2.042 257 L HA -0.259 4.082 4.340 0.003 0.000 0.210 257 L C 2.537 179.425 176.870 0.030 0.000 1.076 257 L CA 1.489 56.406 54.840 0.129 0.000 0.749 257 L CB -0.971 41.334 42.059 0.410 0.000 0.893 257 L HN 0.100 nan 8.230 nan 0.000 0.432 258 S N -0.516 115.217 115.700 0.054 0.000 2.368 258 S HA -0.117 4.355 4.470 0.003 0.000 0.225 258 S C 1.775 176.178 174.600 -0.327 0.000 1.030 258 S CA 1.206 59.370 58.200 -0.059 0.000 0.999 258 S CB -0.310 62.813 63.200 -0.128 0.000 0.844 258 S HN 0.212 nan 8.310 nan 0.000 0.459 259 F N 2.125 121.859 119.950 -0.359 0.000 2.134 259 F HA -0.076 4.453 4.527 0.003 0.000 0.299 259 F C 2.765 178.004 175.800 -0.936 0.000 1.097 259 F CA 0.854 58.492 58.000 -0.602 0.000 1.264 259 F CB -0.958 37.713 39.000 -0.548 0.000 1.001 259 F HN 0.100 nan 8.300 nan 0.000 0.479 260 S N -0.430 114.858 115.700 -0.686 0.000 2.355 260 S HA -0.158 4.314 4.470 0.003 0.000 0.222 260 S C 2.104 176.486 174.600 -0.363 0.000 1.031 260 S CA 1.115 58.956 58.200 -0.598 0.000 0.993 260 S CB -0.233 62.635 63.200 -0.553 0.000 0.859 260 S HN 0.185 nan 8.310 nan 0.000 0.453 261 M N 1.265 120.579 119.600 -0.477 0.000 2.229 261 M HA -0.003 4.478 4.480 0.003 0.000 0.264 261 M C 2.169 178.242 176.300 -0.378 0.000 1.063 261 M CA 1.074 56.017 55.300 -0.596 0.000 1.114 261 M CB -1.133 30.654 32.600 -1.354 0.000 1.387 261 M HN 0.446 nan 8.290 nan 0.000 0.420 262 E N 0.052 120.060 120.200 -0.320 0.000 2.051 262 E HA -0.231 4.120 4.350 0.003 0.000 0.192 262 E C 2.016 178.547 176.600 -0.116 0.000 0.991 262 E CA 1.223 57.525 56.400 -0.163 0.000 0.799 262 E CB -0.239 29.417 29.700 -0.074 0.000 0.748 262 E HN 0.390 nan 8.360 nan 0.000 0.449 263 F N 1.455 121.223 119.950 -0.302 0.000 2.069 263 F HA -0.205 4.324 4.527 0.003 0.000 0.298 263 F C 1.994 177.700 175.800 -0.155 0.000 1.113 263 F CA 1.507 59.375 58.000 -0.220 0.000 1.214 263 F CB -0.239 38.563 39.000 -0.330 0.000 0.978 263 F HN 0.003 nan 8.300 nan 0.000 0.474 264 L N 0.216 121.247 121.223 -0.320 0.000 2.127 264 L HA -0.216 4.126 4.340 0.003 0.000 0.211 264 L C 2.792 179.395 176.870 -0.445 0.000 1.089 264 L CA 1.110 55.730 54.840 -0.367 0.000 0.757 264 L CB -1.142 40.888 42.059 -0.048 0.000 0.899 264 L HN 0.353 nan 8.230 nan 0.000 0.434 265 A N -0.150 122.522 122.820 -0.247 0.000 2.015 265 A HA -0.159 4.163 4.320 0.003 0.000 0.219 265 A C 2.153 179.585 177.584 -0.254 0.000 1.163 265 A CA 1.268 53.167 52.037 -0.231 0.000 0.646 265 A CB -0.179 18.879 19.000 0.097 0.000 0.806 265 A HN 0.331 nan 8.150 nan 0.000 0.448 266 K N -0.717 119.522 120.400 -0.268 0.000 2.404 266 K HA 0.146 4.467 4.320 0.003 0.000 0.194 266 K C 0.137 176.558 176.600 -0.298 0.000 1.023 266 K CA 0.341 56.496 56.287 -0.220 0.000 1.094 266 K CB 0.346 32.763 32.500 -0.139 0.000 0.841 266 K HN 0.220 nan 8.250 nan 0.000 0.523 267 S N 1.149 116.575 115.700 -0.457 0.000 2.395 267 S HA 0.272 4.744 4.470 0.003 0.000 0.207 267 S C -2.340 172.110 174.600 -0.250 0.000 1.454 267 S CA -1.766 56.200 58.200 -0.391 0.000 1.211 267 S CB 0.774 63.520 63.200 -0.756 0.000 1.093 267 S HN -0.121 nan 8.310 nan 0.000 0.472 268 P HA -0.104 nan 4.420 nan 0.000 0.215 268 P C 1.112 178.368 177.300 -0.074 0.000 1.153 268 P CA 1.115 64.128 63.100 -0.144 0.000 0.853 268 P CB 0.212 31.846 31.700 -0.110 0.000 0.788 269 E N -1.499 118.675 120.200 -0.044 0.000 2.110 269 E HA -0.228 4.123 4.350 0.003 0.000 0.193 269 E C 1.933 178.506 176.600 -0.046 0.000 0.988 269 E CA 1.183 57.553 56.400 -0.051 0.000 0.804 269 E CB -0.589 29.065 29.700 -0.077 0.000 0.745 269 E HN 0.474 nan 8.360 nan 0.000 0.458 270 H N 0.193 119.259 119.070 -0.007 0.000 2.389 270 H HA 0.044 4.601 4.556 0.002 0.000 0.299 270 H C 2.102 177.568 175.328 0.230 0.000 1.081 270 H CA 1.085 57.229 56.048 0.162 0.000 1.345 270 H CB 0.140 29.991 29.762 0.149 0.000 1.393 270 H HN 0.009 nan 8.280 nan 0.000 0.520 271 R N 0.283 120.873 120.500 0.151 0.000 2.081 271 R HA -0.128 4.214 4.340 0.003 0.000 0.235 271 R C 2.030 178.367 176.300 0.061 0.000 1.131 271 R CA 1.105 57.243 56.100 0.063 0.000 0.960 271 R CB -0.064 30.169 30.300 -0.111 0.000 0.856 271 R HN 0.383 nan 8.270 nan 0.000 0.436 272 Q N 0.765 120.585 119.800 0.033 0.000 2.084 272 Q HA -0.197 4.145 4.340 0.003 0.000 0.202 272 Q C 1.909 177.939 176.000 0.050 0.000 0.978 272 Q CA 1.388 57.206 55.803 0.025 0.000 0.844 272 Q CB -0.214 28.525 28.738 0.003 0.000 0.898 272 Q HN 0.482 nan 8.270 nan 0.000 0.426 273 E N 0.333 120.583 120.200 0.084 0.000 2.085 273 E HA -0.172 4.179 4.350 0.003 0.000 0.194 273 E C 1.956 178.613 176.600 0.095 0.000 0.994 273 E CA 0.883 57.349 56.400 0.109 0.000 0.801 273 E CB -0.008 29.812 29.700 0.200 0.000 0.743 273 E HN 0.296 nan 8.360 nan 0.000 0.453 274 L N 0.327 121.607 121.223 0.095 0.000 2.240 274 L HA -0.052 4.290 4.340 0.003 0.000 0.211 274 L C 2.441 179.329 176.870 0.029 0.000 1.106 274 L CA 0.324 55.179 54.840 0.026 0.000 0.793 274 L CB -0.218 41.836 42.059 -0.008 0.000 0.927 274 L HN 0.231 nan 8.230 nan 0.000 0.446 275 I N 0.196 120.790 120.570 0.041 0.000 2.163 275 I HA -0.261 3.911 4.170 0.003 0.000 0.240 275 I C 2.297 178.428 176.117 0.023 0.000 1.081 275 I CA 1.544 62.863 61.300 0.031 0.000 1.353 275 I CB -0.134 37.882 38.000 0.026 0.000 1.054 275 I HN 0.280 nan 8.210 nan 0.000 0.407 276 E N 0.278 120.493 120.200 0.025 0.000 2.216 276 E HA -0.020 4.331 4.350 0.003 0.000 0.192 276 E C 0.497 177.111 176.600 0.022 0.000 0.988 276 E CA 0.482 56.894 56.400 0.021 0.000 0.834 276 E CB 0.242 29.954 29.700 0.021 0.000 0.772 276 E HN 0.240 nan 8.360 nan 0.000 0.479 277 R N 1.100 121.616 120.500 0.026 0.000 2.748 277 R HA 0.143 4.485 4.340 0.003 0.000 0.283 277 R C -2.092 174.215 176.300 0.012 0.000 1.507 277 R CA -1.609 54.505 56.100 0.024 0.000 1.666 277 R CB 0.604 30.925 30.300 0.035 0.000 1.237 277 R HN 0.092 nan 8.270 nan 0.000 0.633 278 P HA -0.164 nan 4.420 nan 0.000 0.221 278 P C 0.174 177.474 177.300 -0.000 0.000 1.145 278 P CA 1.202 64.304 63.100 0.003 0.000 0.795 278 P CB 0.521 32.227 31.700 0.010 0.000 0.775 279 E N 0.399 120.603 120.200 0.007 0.000 2.265 279 E HA -0.123 4.229 4.350 0.003 0.000 0.196 279 E C 2.008 178.610 176.600 0.003 0.000 0.996 279 E CA 0.872 57.278 56.400 0.009 0.000 0.832 279 E CB -0.832 28.878 29.700 0.016 0.000 0.756 279 E HN 0.370 nan 8.360 nan 0.000 0.491 280 R N 0.271 120.766 120.500 -0.009 0.000 2.276 280 R HA 0.157 4.498 4.340 0.003 0.000 0.203 280 R C 2.017 178.263 176.300 -0.090 0.000 1.017 280 R CA 0.329 56.413 56.100 -0.026 0.000 1.010 280 R CB -0.279 30.012 30.300 -0.015 0.000 0.900 280 R HN 0.209 nan 8.270 nan 0.000 0.469 281 I N 1.556 122.073 120.570 -0.088 0.000 2.143 281 I HA -0.280 3.891 4.170 0.003 0.000 0.245 281 I C -0.769 175.310 176.117 -0.063 0.000 1.068 281 I CA 1.761 62.997 61.300 -0.107 0.000 1.326 281 I CB -1.141 36.834 38.000 -0.041 0.000 1.028 281 I HN 0.073 nan 8.210 nan 0.000 0.412 282 P HA -0.168 nan 4.420 nan 0.000 0.215 282 P C 1.509 178.829 177.300 0.033 0.000 1.157 282 P CA 1.912 65.029 63.100 0.029 0.000 0.868 282 P CB -0.035 31.688 31.700 0.039 0.000 0.788 283 A N -0.101 122.730 122.820 0.020 0.000 1.933 283 A HA -0.118 4.203 4.320 0.003 0.000 0.218 283 A C 2.297 179.912 177.584 0.053 0.000 1.175 283 A CA 2.051 54.119 52.037 0.051 0.000 0.628 283 A CB -1.600 17.437 19.000 0.062 0.000 0.814 283 A HN 0.191 nan 8.150 nan 0.000 0.444 284 A N -1.084 121.673 122.820 -0.104 0.000 1.930 284 A HA -0.179 4.142 4.320 0.003 0.000 0.217 284 A C 2.367 179.957 177.584 0.010 0.000 1.175 284 A CA 1.576 53.440 52.037 -0.288 0.000 0.627 284 A CB -1.418 16.909 19.000 -1.121 0.000 0.815 284 A HN 0.836 nan 8.150 nan 0.000 0.443 285 C N -0.553 118.765 119.300 0.030 0.000 2.413 285 C HA -0.143 4.318 4.460 0.003 0.000 0.276 285 C C 2.591 177.682 174.990 0.169 0.000 1.236 285 C CA 1.912 61.014 59.018 0.141 0.000 1.735 285 C CB -1.002 26.816 27.740 0.129 0.000 2.031 285 C HN 0.686 nan 8.230 nan 0.000 0.474 286 E N 0.602 120.884 120.200 0.136 0.000 2.072 286 E HA -0.179 4.173 4.350 0.003 0.000 0.191 286 E C 2.052 178.718 176.600 0.110 0.000 0.985 286 E CA 1.819 58.299 56.400 0.134 0.000 0.801 286 E CB -0.385 29.412 29.700 0.162 0.000 0.750 286 E HN 0.768 nan 8.360 nan 0.000 0.452 287 E N 0.034 120.325 120.200 0.152 0.000 2.077 287 E HA -0.128 4.224 4.350 0.003 0.000 0.193 287 E C 1.930 178.580 176.600 0.084 0.000 0.989 287 E CA 1.163 57.638 56.400 0.124 0.000 0.800 287 E CB -0.325 29.506 29.700 0.219 0.000 0.746 287 E HN 0.339 nan 8.360 nan 0.000 0.452 288 L N -0.022 121.329 121.223 0.213 0.000 2.093 288 L HA -0.117 4.225 4.340 0.003 0.000 0.208 288 L C 2.494 179.617 176.870 0.421 0.000 1.085 288 L CA 0.759 55.783 54.840 0.306 0.000 0.755 288 L CB -0.358 41.924 42.059 0.372 0.000 0.904 288 L HN 0.230 nan 8.230 nan 0.000 0.435 289 L N -0.499 120.878 121.223 0.256 0.000 2.131 289 L HA -0.213 4.129 4.340 0.003 0.000 0.210 289 L C 2.832 179.488 176.870 -0.357 0.000 1.092 289 L CA 1.083 55.806 54.840 -0.196 0.000 0.759 289 L CB -0.383 41.364 42.059 -0.521 0.000 0.903 289 L HN 0.293 nan 8.230 nan 0.000 0.435 290 R N 0.231 120.561 120.500 -0.284 0.000 2.052 290 R HA -0.167 4.175 4.340 0.003 0.000 0.226 290 R C 2.470 178.607 176.300 -0.273 0.000 1.145 290 R CA 1.148 57.082 56.100 -0.277 0.000 0.952 290 R CB -0.127 30.109 30.300 -0.107 0.000 0.847 290 R HN 0.028 nan 8.270 nan 0.000 0.431 291 R N 0.115 120.417 120.500 -0.329 0.000 2.105 291 R HA -0.107 4.234 4.340 0.003 0.000 0.239 291 R C 0.611 176.381 176.300 -0.883 0.000 1.135 291 R CA 1.710 57.424 56.100 -0.644 0.000 0.967 291 R CB -0.324 29.434 30.300 -0.902 0.000 0.861 291 R HN 0.290 nan 8.270 nan 0.000 0.442 292 F N 0.278 120.109 119.950 -0.198 0.000 2.923 292 F HA 0.389 4.918 4.527 0.003 0.000 0.314 292 F C 0.395 176.065 175.800 -0.216 0.000 1.196 292 F CA -0.534 57.290 58.000 -0.293 0.000 1.320 292 F CB 0.298 39.111 39.000 -0.311 0.000 0.953 292 F HN -0.108 nan 8.300 nan 0.000 0.505 293 S N 1.758 117.344 115.700 -0.190 0.000 2.563 293 S HA 0.189 4.661 4.470 0.003 0.000 0.284 293 S C 0.898 175.321 174.600 -0.294 0.000 1.331 293 S CA -0.056 57.991 58.200 -0.255 0.000 1.047 293 S CB 0.507 63.522 63.200 -0.308 0.000 0.859 293 S HN 0.578 nan 8.310 nan 0.000 0.514 294 L N 2.903 123.976 121.223 -0.250 0.000 3.360 294 L HA 0.575 4.917 4.340 0.003 0.000 0.303 294 L C -0.203 176.520 176.870 -0.245 0.000 1.218 294 L CA -0.611 54.086 54.840 -0.238 0.000 1.059 294 L CB 0.143 42.206 42.059 0.006 0.000 1.468 294 L HN 0.466 nan 8.230 nan 0.000 0.614 295 V N -0.000 119.758 119.914 -0.259 0.000 2.769 295 V HA 0.975 5.097 4.120 0.003 0.000 0.312 295 V C -0.415 175.510 176.094 -0.282 0.000 1.058 295 V CA 0.295 62.459 62.300 -0.227 0.000 0.952 295 V CB 1.705 33.447 31.823 -0.135 0.000 1.019 295 V HN 0.301 nan 8.190 nan 0.000 0.445 296 A N 4.122 126.792 122.820 -0.250 0.000 2.684 296 A HA 0.709 5.030 4.320 0.003 0.000 0.289 296 A C -0.825 176.686 177.584 -0.121 0.000 1.139 296 A CA -0.218 51.704 52.037 -0.192 0.000 0.793 296 A CB 0.533 19.330 19.000 -0.339 0.000 1.334 296 A HN 1.190 nan 8.150 nan 0.000 0.408 297 D N 1.380 121.754 120.400 -0.043 0.000 2.723 297 D HA 0.859 5.500 4.640 0.003 0.000 0.247 297 D C 0.489 176.821 176.300 0.053 0.000 1.134 297 D CA 0.074 54.042 54.000 -0.054 0.000 1.099 297 D CB 1.221 42.026 40.800 0.008 0.000 1.287 297 D HN 0.819 nan 8.370 nan 0.000 0.634 298 G N -1.716 107.121 108.800 0.063 0.000 2.772 298 G HA2 0.571 4.532 3.960 0.003 0.000 0.284 298 G HA3 0.571 4.532 3.960 0.003 0.000 0.284 298 G C -1.066 173.860 174.900 0.044 0.000 1.217 298 G CA -0.735 44.384 45.100 0.032 0.000 0.831 298 G HN 0.436 nan 8.290 nan 0.000 0.523 299 R N -1.159 119.356 120.500 0.024 0.000 2.817 299 R HA 0.626 4.967 4.340 0.003 0.000 0.268 299 R C -1.431 174.947 176.300 0.130 0.000 1.027 299 R CA -0.746 55.406 56.100 0.087 0.000 0.928 299 R CB 1.864 32.245 30.300 0.136 0.000 1.228 299 R HN 0.581 nan 8.270 nan 0.000 0.469 300 I N 1.433 122.088 120.570 0.141 0.000 2.509 300 I HA 0.273 4.445 4.170 0.003 0.000 0.293 300 I C -0.616 175.583 176.117 0.137 0.000 1.020 300 I CA -1.056 60.332 61.300 0.146 0.000 1.088 300 I CB 1.312 39.371 38.000 0.099 0.000 1.267 300 I HN 0.233 nan 8.210 nan 0.000 0.430 301 L N 6.557 127.866 121.223 0.144 0.000 2.462 301 L HA 0.100 4.442 4.340 0.003 0.000 0.272 301 L C 1.599 178.478 176.870 0.016 0.000 1.166 301 L CA 0.487 55.352 54.840 0.041 0.000 0.880 301 L CB 1.021 43.133 42.059 0.087 0.000 1.142 301 L HN 0.808 nan 8.230 nan 0.000 0.473 302 T N -1.404 113.121 114.554 -0.049 0.000 3.043 302 T HA 0.038 4.389 4.350 0.003 0.000 0.263 302 T C 0.761 175.445 174.700 -0.026 0.000 1.094 302 T CA 0.528 62.606 62.100 -0.037 0.000 1.127 302 T CB 0.159 68.978 68.868 -0.083 0.000 0.905 302 T HN 0.631 nan 8.240 nan 0.000 0.490 303 S N -0.139 115.551 115.700 -0.017 0.000 2.615 303 S HA 0.452 4.924 4.470 0.003 0.000 0.269 303 S C -2.019 172.609 174.600 0.046 0.000 1.161 303 S CA -1.194 57.014 58.200 0.012 0.000 0.817 303 S CB 1.169 64.372 63.200 0.004 0.000 1.131 303 S HN 0.090 nan 8.310 nan 0.000 0.467 304 D N 1.198 121.628 120.400 0.050 0.000 2.455 304 D HA 0.380 5.022 4.640 0.003 0.000 0.241 304 D C -0.846 175.533 176.300 0.132 0.000 1.138 304 D CA 1.007 55.046 54.000 0.064 0.000 0.877 304 D CB 0.132 40.954 40.800 0.036 0.000 1.187 304 D HN 0.549 nan 8.370 nan 0.000 0.451 305 Y N 0.498 120.748 120.300 -0.084 0.000 2.436 305 Y HA 0.155 4.707 4.550 0.003 0.000 0.327 305 Y C -1.038 174.802 175.900 -0.098 0.000 1.138 305 Y CA -1.044 56.958 58.100 -0.163 0.000 1.042 305 Y CB 1.282 39.501 38.460 -0.402 0.000 1.302 305 Y HN 0.322 nan 8.280 nan 0.000 0.439 306 E N 6.018 125.973 120.200 -0.408 0.000 2.152 306 E HA 0.301 4.653 4.350 0.003 0.000 0.285 306 E C -1.848 174.340 176.600 -0.686 0.000 1.043 306 E CA -0.344 55.819 56.400 -0.396 0.000 0.839 306 E CB 0.465 30.032 29.700 -0.220 0.000 1.069 306 E HN 0.454 nan 8.360 nan 0.000 0.399 307 F N 4.691 124.274 119.950 -0.611 0.000 2.460 307 F HA 0.247 4.775 4.527 0.003 0.000 0.341 307 F C -0.679 175.044 175.800 -0.128 0.000 1.130 307 F CA -0.746 57.000 58.000 -0.424 0.000 0.962 307 F CB 0.488 39.369 39.000 -0.199 0.000 1.171 307 F HN 0.673 nan 8.300 nan 0.000 0.436 308 H N 3.590 122.317 119.070 -0.571 0.000 2.604 308 H HA -0.097 4.461 4.556 0.003 0.000 0.321 308 H C 1.348 176.519 175.328 -0.263 0.000 1.132 308 H CA 0.991 56.764 56.048 -0.457 0.000 1.129 308 H CB -1.084 28.320 29.762 -0.596 0.000 1.526 308 H HN 1.121 nan 8.280 nan 0.000 0.415 309 G N -1.672 107.032 108.800 -0.159 0.000 2.168 309 G HA2 -0.293 3.669 3.960 0.003 0.000 0.263 309 G HA3 -0.293 3.669 3.960 0.003 0.000 0.263 309 G C 0.207 175.067 174.900 -0.066 0.000 0.977 309 G CA 0.334 45.377 45.100 -0.094 0.000 0.659 309 G HN 0.634 nan 8.290 nan 0.000 0.533 310 V N 0.591 120.444 119.914 -0.102 0.000 2.417 310 V HA 0.556 4.678 4.120 0.003 0.000 0.291 310 V C 0.380 176.395 176.094 -0.132 0.000 1.024 310 V CA -0.796 61.434 62.300 -0.117 0.000 0.861 310 V CB 1.812 33.488 31.823 -0.245 0.000 0.985 310 V HN 0.333 nan 8.190 nan 0.000 0.436 311 Q N 4.782 124.561 119.800 -0.034 0.000 2.324 311 Q HA 0.386 4.727 4.340 0.003 0.000 0.257 311 Q C -1.029 175.029 176.000 0.096 0.000 1.080 311 Q CA 0.410 56.225 55.803 0.019 0.000 0.907 311 Q CB 0.313 29.101 28.738 0.082 0.000 1.274 311 Q HN 0.677 nan 8.270 nan 0.000 0.434 312 L N 4.091 125.323 121.223 0.015 0.000 2.307 312 L HA 0.526 4.868 4.340 0.003 0.000 0.282 312 L C 0.221 177.180 176.870 0.150 0.000 1.051 312 L CA -0.998 53.907 54.840 0.108 0.000 0.804 312 L CB 1.118 43.151 42.059 -0.043 0.000 1.197 312 L HN 0.346 nan 8.230 nan 0.000 0.431 313 K N 2.409 122.926 120.400 0.196 0.000 2.118 313 K HA 0.313 4.635 4.320 0.003 0.000 0.254 313 K C -0.423 176.226 176.600 0.082 0.000 0.961 313 K CA -0.893 55.403 56.287 0.014 0.000 0.876 313 K CB 1.836 34.147 32.500 -0.314 0.000 1.077 313 K HN 0.412 nan 8.250 nan 0.000 0.440 314 K N 0.094 120.517 120.400 0.038 0.000 2.527 314 K HA -0.035 4.286 4.320 0.003 0.000 0.278 314 K C 0.825 177.474 176.600 0.081 0.000 0.981 314 K CA 1.604 57.922 56.287 0.051 0.000 1.009 314 K CB -0.026 32.489 32.500 0.026 0.000 0.895 314 K HN 0.760 nan 8.250 nan 0.000 0.493 315 G N 2.823 111.684 108.800 0.102 0.000 2.284 315 G HA2 -0.240 3.722 3.960 0.003 0.000 0.247 315 G HA3 -0.240 3.722 3.960 0.003 0.000 0.247 315 G C -0.292 174.729 174.900 0.202 0.000 1.012 315 G CA 0.259 45.435 45.100 0.126 0.000 0.618 315 G HN 0.743 nan 8.290 nan 0.000 0.521 316 D N 1.843 122.414 120.400 0.284 0.000 2.488 316 D HA 0.389 5.030 4.640 0.003 0.000 0.238 316 D C 0.837 177.385 176.300 0.413 0.000 1.138 316 D CA 0.615 54.894 54.000 0.465 0.000 0.873 316 D CB 0.519 41.756 40.800 0.727 0.000 1.183 316 D HN 0.523 nan 8.370 nan 0.000 0.458 317 Q N 1.098 121.132 119.800 0.389 0.000 2.230 317 Q HA 0.588 4.929 4.340 0.003 0.000 0.253 317 Q C -0.357 175.858 176.000 0.359 0.000 0.919 317 Q CA -0.590 55.376 55.803 0.271 0.000 0.908 317 Q CB 2.434 31.251 28.738 0.133 0.000 1.245 317 Q HN 0.471 nan 8.270 nan 0.000 0.437 318 I N 3.108 123.838 120.570 0.266 0.000 2.478 318 I HA 0.248 4.420 4.170 0.003 0.000 0.287 318 I C -1.586 174.579 176.117 0.079 0.000 1.042 318 I CA -1.073 60.385 61.300 0.262 0.000 1.067 318 I CB 1.130 39.258 38.000 0.215 0.000 1.233 318 I HN 0.504 nan 8.210 nan 0.000 0.431 319 L N 8.415 129.695 121.223 0.095 0.000 2.319 319 L HA 0.418 4.759 4.340 0.003 0.000 0.280 319 L C -1.170 175.699 176.870 -0.003 0.000 1.099 319 L CA 0.290 55.141 54.840 0.018 0.000 0.828 319 L CB 0.795 42.889 42.059 0.058 0.000 1.150 319 L HN 0.556 nan 8.230 nan 0.000 0.442 320 L N 7.608 128.792 121.223 -0.065 0.000 2.445 320 L HA 0.392 4.734 4.340 0.003 0.000 0.252 320 L C -2.178 174.730 176.870 0.063 0.000 1.105 320 L CA -1.729 53.027 54.840 -0.139 0.000 0.943 320 L CB 0.938 42.620 42.059 -0.628 0.000 1.277 320 L HN 0.497 nan 8.230 nan 0.000 0.465 321 P HA 0.025 nan 4.420 nan 0.000 0.258 321 P C 0.257 177.540 177.300 -0.027 0.000 1.214 321 P CA 0.091 63.184 63.100 -0.012 0.000 0.872 321 P CB 0.689 32.393 31.700 0.007 0.000 0.890 322 Q N 2.442 122.233 119.800 -0.015 0.000 2.234 322 Q HA -0.192 4.150 4.340 0.003 0.000 0.206 322 Q C 1.897 177.818 176.000 -0.132 0.000 0.980 322 Q CA 1.548 57.328 55.803 -0.038 0.000 0.869 322 Q CB -0.506 28.178 28.738 -0.090 0.000 0.912 322 Q HN 0.516 nan 8.270 nan 0.000 0.436 323 M N -0.274 119.183 119.600 -0.239 0.000 2.108 323 M HA -0.193 4.289 4.480 0.003 0.000 0.261 323 M C 1.498 177.663 176.300 -0.224 0.000 1.066 323 M CA 1.518 56.633 55.300 -0.308 0.000 1.107 323 M CB -0.013 32.273 32.600 -0.523 0.000 1.356 323 M HN 0.298 nan 8.290 nan 0.000 0.406 324 L N -0.436 120.687 121.223 -0.168 0.000 2.201 324 L HA -0.168 4.174 4.340 0.003 0.000 0.212 324 L C 2.409 179.224 176.870 -0.091 0.000 1.105 324 L CA 0.822 55.598 54.840 -0.108 0.000 0.775 324 L CB -0.606 41.414 42.059 -0.066 0.000 0.913 324 L HN 0.340 nan 8.230 nan 0.000 0.440 325 S N 0.446 116.100 115.700 -0.077 0.000 2.359 325 S HA -0.196 4.275 4.470 0.003 0.000 0.222 325 S C 1.986 176.552 174.600 -0.057 0.000 1.038 325 S CA 1.585 59.747 58.200 -0.064 0.000 1.051 325 S CB -0.824 62.346 63.200 -0.050 0.000 0.944 325 S HN 0.605 nan 8.310 nan 0.000 0.433 326 G N 0.714 109.487 108.800 -0.046 0.000 2.509 326 G HA2 -0.013 3.948 3.960 0.003 0.000 0.218 326 G HA3 -0.013 3.948 3.960 0.003 0.000 0.218 326 G C 1.159 176.009 174.900 -0.084 0.000 1.124 326 G CA 0.317 45.394 45.100 -0.037 0.000 0.776 326 G HN 0.446 nan 8.290 nan 0.000 0.547 327 L N 0.032 121.192 121.223 -0.106 0.000 2.529 327 L HA 0.163 4.504 4.340 0.003 0.000 0.223 327 L C 0.666 177.486 176.870 -0.084 0.000 1.113 327 L CA -0.298 54.474 54.840 -0.113 0.000 0.861 327 L CB 0.036 42.019 42.059 -0.127 0.000 1.012 327 L HN 0.026 nan 8.230 nan 0.000 0.461 328 D N 1.464 121.819 120.400 -0.076 0.000 2.412 328 D HA -0.118 4.524 4.640 0.003 0.000 0.257 328 D C 1.124 177.390 176.300 -0.057 0.000 1.217 328 D CA 0.421 54.380 54.000 -0.068 0.000 0.897 328 D CB 1.127 41.885 40.800 -0.070 0.000 1.132 328 D HN 0.166 nan 8.370 nan 0.000 0.493 329 E N 3.282 123.451 120.200 -0.052 0.000 2.267 329 E HA -0.191 4.161 4.350 0.003 0.000 0.197 329 E C 1.172 177.750 176.600 -0.036 0.000 0.998 329 E CA 0.741 57.116 56.400 -0.041 0.000 0.830 329 E CB 0.261 29.938 29.700 -0.037 0.000 0.751 329 E HN 0.435 nan 8.360 nan 0.000 0.491 330 R N -0.255 120.220 120.500 -0.042 0.000 2.313 330 R HA 0.034 4.375 4.340 0.003 0.000 0.199 330 R C 1.437 177.717 176.300 -0.035 0.000 0.958 330 R CA 0.565 56.642 56.100 -0.038 0.000 1.047 330 R CB 0.224 30.497 30.300 -0.045 0.000 0.955 330 R HN 0.226 nan 8.270 nan 0.000 0.481 331 E N -0.392 119.786 120.200 -0.037 0.000 2.364 331 E HA 0.138 4.490 4.350 0.003 0.000 0.203 331 E C -0.235 176.351 176.600 -0.023 0.000 0.888 331 E CA 0.169 56.550 56.400 -0.032 0.000 0.989 331 E CB 0.698 30.375 29.700 -0.039 0.000 0.985 331 E HN 0.177 nan 8.360 nan 0.000 0.499 332 N N 0.607 119.292 118.700 -0.025 0.000 2.454 332 N HA 0.295 5.037 4.740 0.003 0.000 0.291 332 N C -1.129 174.372 175.510 -0.016 0.000 1.079 332 N CA -0.197 52.842 53.050 -0.018 0.000 0.893 332 N CB 2.123 40.597 38.487 -0.023 0.000 1.512 332 N HN -0.028 nan 8.380 nan 0.000 0.497 333 A N 1.464 124.281 122.820 -0.004 0.000 2.498 333 A HA 0.492 4.814 4.320 0.003 0.000 0.239 333 A C 1.050 178.639 177.584 0.010 0.000 1.068 333 A CA 0.519 52.555 52.037 -0.001 0.000 0.766 333 A CB -0.141 18.862 19.000 0.005 0.000 1.003 333 A HN 1.238 nan 8.150 nan 0.000 0.497 334 A N 2.827 125.650 122.820 0.005 0.000 2.560 334 A HA -0.110 4.212 4.320 0.003 0.000 0.299 334 A C -0.398 177.200 177.584 0.023 0.000 1.484 334 A CA 0.691 52.740 52.037 0.020 0.000 0.749 334 A CB -1.585 17.438 19.000 0.039 0.000 1.072 334 A HN 0.819 nan 8.150 nan 0.000 0.426 335 P HA -0.235 nan 4.420 nan 0.000 0.217 335 P C 1.301 178.539 177.300 -0.105 0.000 1.151 335 P CA 1.639 64.702 63.100 -0.062 0.000 0.849 335 P CB -0.126 31.533 31.700 -0.068 0.000 0.787 336 M N -1.607 117.948 119.600 -0.075 0.000 2.619 336 M HA 0.013 4.495 4.480 0.003 0.000 0.251 336 M C 0.885 177.134 176.300 -0.085 0.000 1.106 336 M CA 0.425 55.659 55.300 -0.109 0.000 1.086 336 M CB -1.912 30.655 32.600 -0.054 0.000 1.465 336 M HN 0.067 nan 8.290 nan 0.000 0.506 337 H N 0.444 119.439 119.070 -0.125 0.000 2.562 337 H HA 0.392 4.950 4.556 0.003 0.000 0.314 337 H C -0.991 174.247 175.328 -0.149 0.000 1.079 337 H CA -0.505 55.485 56.048 -0.097 0.000 1.349 337 H CB 0.864 30.599 29.762 -0.044 0.000 1.432 337 H HN -0.174 nan 8.280 nan 0.000 0.479 338 V N 6.012 125.496 119.914 -0.716 0.000 2.405 338 V HA 0.086 4.208 4.120 0.003 0.000 0.264 338 V C 0.038 175.659 176.094 -0.789 0.000 1.048 338 V CA -0.097 61.765 62.300 -0.730 0.000 0.966 338 V CB 0.500 31.766 31.823 -0.928 0.000 1.015 338 V HN 0.810 nan 8.190 nan 0.000 0.477 339 D N 4.561 124.651 120.400 -0.515 0.000 2.446 339 D HA 0.321 4.963 4.640 0.003 0.000 0.251 339 D C 0.553 176.837 176.300 -0.027 0.000 1.137 339 D CA -0.598 53.243 54.000 -0.265 0.000 0.890 339 D CB 0.818 41.563 40.800 -0.091 0.000 1.071 339 D HN 0.248 nan 8.370 nan 0.000 0.528 340 F N 1.277 121.266 119.950 0.065 0.000 2.449 340 F HA -0.053 4.476 4.527 0.002 0.000 0.299 340 F C 2.175 178.006 175.800 0.052 0.000 1.092 340 F CA 0.535 58.578 58.000 0.072 0.000 1.446 340 F CB -0.398 38.667 39.000 0.108 0.000 1.084 340 F HN 0.282 nan 8.300 nan 0.000 0.567 341 S N -1.190 114.629 115.700 0.198 0.000 2.540 341 S HA 0.084 4.556 4.470 0.003 0.000 0.218 341 S C 0.821 175.478 174.600 0.096 0.000 0.977 341 S CA -0.558 57.721 58.200 0.132 0.000 0.918 341 S CB -0.157 63.106 63.200 0.104 0.000 0.806 341 S HN 0.168 nan 8.310 nan 0.000 0.496 342 R N 1.826 122.379 120.500 0.089 0.000 2.486 342 R HA -0.078 4.263 4.340 0.003 0.000 0.304 342 R C 1.310 177.647 176.300 0.063 0.000 0.913 342 R CA 0.295 56.434 56.100 0.064 0.000 1.124 342 R CB 0.223 30.551 30.300 0.047 0.000 0.891 342 R HN 0.127 nan 8.270 nan 0.000 0.410 343 Q N 3.087 122.917 119.800 0.050 0.000 2.050 343 Q HA -0.138 4.204 4.340 0.003 0.000 0.202 343 Q C 0.055 176.079 176.000 0.040 0.000 0.980 343 Q CA 1.831 57.660 55.803 0.043 0.000 0.840 343 Q CB 0.137 28.895 28.738 0.034 0.000 0.898 343 Q HN 0.494 nan 8.270 nan 0.000 0.424 344 K N -0.057 120.363 120.400 0.035 0.000 2.626 344 K HA 0.290 4.612 4.320 0.003 0.000 0.223 344 K C -1.542 175.076 176.600 0.030 0.000 0.992 344 K CA -0.353 55.951 56.287 0.028 0.000 1.024 344 K CB 1.102 33.613 32.500 0.018 0.000 1.225 344 K HN -0.135 nan 8.250 nan 0.000 0.498 345 V N 2.997 122.939 119.914 0.047 0.000 2.364 345 V HA 0.045 4.167 4.120 0.003 0.000 0.252 345 V C 0.298 176.421 176.094 0.048 0.000 1.075 345 V CA -0.112 62.230 62.300 0.070 0.000 1.033 345 V CB 0.562 32.457 31.823 0.120 0.000 1.116 345 V HN 0.646 nan 8.190 nan 0.000 0.488 346 S N 5.150 120.865 115.700 0.024 0.000 2.457 346 S HA 0.701 5.172 4.470 0.003 0.000 0.289 346 S C -0.530 174.083 174.600 0.022 0.000 1.163 346 S CA -0.455 57.729 58.200 -0.026 0.000 1.078 346 S CB 0.247 63.432 63.200 -0.025 0.000 0.987 346 S HN 1.109 nan 8.310 nan 0.000 0.482 347 H N 0.178 119.229 119.070 -0.032 0.000 2.917 347 H HA 0.510 5.068 4.556 0.003 0.000 0.299 347 H C -0.533 174.772 175.328 -0.038 0.000 1.418 347 H CA -0.331 55.680 56.048 -0.062 0.000 1.138 347 H CB 0.697 30.403 29.762 -0.093 0.000 1.830 347 H HN 0.316 nan 8.280 nan 0.000 0.514 348 T N -2.576 112.090 114.554 0.187 0.000 3.487 348 T HA 0.176 4.527 4.350 0.003 0.000 0.287 348 T C 0.409 175.177 174.700 0.113 0.000 1.004 348 T CA 0.142 62.323 62.100 0.135 0.000 0.977 348 T CB -0.495 68.397 68.868 0.039 0.000 1.180 348 T HN 0.617 nan 8.240 nan 0.000 0.490 349 T N 1.358 116.020 114.554 0.179 0.000 2.759 349 T HA 0.003 4.354 4.350 0.003 0.000 0.269 349 T C 0.500 174.982 174.700 -0.363 0.000 1.042 349 T CA 1.291 63.210 62.100 -0.301 0.000 1.140 349 T CB -0.414 67.983 68.868 -0.786 0.000 0.864 349 T HN 0.489 nan 8.240 nan 0.000 0.455 350 F N 1.302 121.251 119.950 -0.001 0.000 2.660 350 F HA 0.477 5.005 4.527 0.002 0.000 0.297 350 F C 1.597 177.353 175.800 -0.074 0.000 1.132 350 F CA -0.251 57.712 58.000 -0.061 0.000 1.372 350 F CB -0.485 38.480 39.000 -0.058 0.000 1.003 350 F HN 0.314 nan 8.300 nan 0.000 0.524 351 G N 0.031 108.850 108.800 0.032 0.000 2.627 351 G HA2 -0.074 3.887 3.960 0.003 0.000 0.214 351 G HA3 -0.074 3.887 3.960 0.003 0.000 0.214 351 G C -1.481 173.408 174.900 -0.017 0.000 1.331 351 G CA -0.703 44.331 45.100 -0.109 0.000 0.891 351 G HN 0.523 nan 8.290 nan 0.000 0.539 352 H N -1.053 117.860 119.070 -0.260 0.000 3.112 352 H HA 0.677 5.235 4.556 0.003 0.000 0.347 352 H C 0.500 175.810 175.328 -0.029 0.000 1.188 352 H CA 1.816 57.809 56.048 -0.091 0.000 1.240 352 H CB 1.314 31.075 29.762 -0.003 0.000 1.920 352 H HN 2.660 nan 8.280 nan 0.000 0.535 353 G N 1.132 109.715 108.800 -0.362 0.000 2.508 353 G HA2 -0.233 3.729 3.960 0.003 0.000 0.220 353 G HA3 -0.233 3.729 3.960 0.003 0.000 0.220 353 G C 1.023 175.882 174.900 -0.069 0.000 1.287 353 G CA 0.398 45.439 45.100 -0.098 0.000 0.916 353 G HN 1.367 nan 8.290 nan 0.000 0.574 354 S N -0.845 114.834 115.700 -0.034 0.000 2.507 354 S HA -0.008 4.463 4.470 0.003 0.000 0.235 354 S C 1.229 175.644 174.600 -0.308 0.000 0.988 354 S CA 1.789 59.874 58.200 -0.193 0.000 0.944 354 S CB -0.227 62.778 63.200 -0.326 0.000 0.762 354 S HN 0.737 nan 8.310 nan 0.000 0.526 355 H N 0.570 119.620 119.070 -0.033 0.000 2.505 355 H HA 0.398 4.955 4.556 0.003 0.000 0.286 355 H C 0.037 175.333 175.328 -0.052 0.000 1.072 355 H CA -0.467 55.564 56.048 -0.029 0.000 1.141 355 H CB -0.021 29.737 29.762 -0.008 0.000 1.550 355 H HN 0.358 nan 8.280 nan 0.000 0.547 356 L N 1.391 122.613 121.223 -0.003 0.000 2.615 356 L HA -0.135 4.207 4.340 0.003 0.000 0.284 356 L C 0.903 177.764 176.870 -0.015 0.000 1.237 356 L CA 0.076 54.906 54.840 -0.017 0.000 0.905 356 L CB 0.259 42.289 42.059 -0.048 0.000 1.149 356 L HN 0.359 nan 8.230 nan 0.000 0.499 357 C N 5.432 124.733 119.300 0.001 0.000 2.271 357 C HA -0.070 4.391 4.460 0.003 0.000 0.397 357 C C 1.871 176.767 174.990 -0.155 0.000 1.533 357 C CA -0.247 58.749 59.018 -0.036 0.000 1.433 357 C CB -1.054 26.712 27.740 0.043 0.000 2.511 357 C HN 0.763 nan 8.230 nan 0.000 0.610 358 L N 5.013 126.185 121.223 -0.085 0.000 2.313 358 L HA 0.106 4.448 4.340 0.003 0.000 0.214 358 L C 2.337 179.130 176.870 -0.130 0.000 1.119 358 L CA 1.375 56.167 54.840 -0.081 0.000 0.809 358 L CB -0.376 41.682 42.059 -0.002 0.000 0.933 358 L HN 0.960 nan 8.230 nan 0.000 0.449 359 G N -0.733 107.977 108.800 -0.151 0.000 3.284 359 G HA2 -0.029 3.932 3.960 0.003 0.000 0.236 359 G HA3 -0.029 3.932 3.960 0.003 0.000 0.236 359 G C 1.324 176.039 174.900 -0.309 0.000 1.158 359 G CA -0.093 44.920 45.100 -0.145 0.000 0.774 359 G HN 0.490 nan 8.290 nan 0.000 0.545 360 Q N -0.145 119.257 119.800 -0.664 0.000 2.170 360 Q HA -0.186 4.155 4.340 0.003 0.000 0.203 360 Q C 1.696 177.227 176.000 -0.782 0.000 0.976 360 Q CA 1.258 56.319 55.803 -1.237 0.000 0.858 360 Q CB -0.471 27.109 28.738 -1.930 0.000 0.907 360 Q HN 0.471 nan 8.270 nan 0.000 0.433 361 H N 0.520 119.414 119.070 -0.293 0.000 2.363 361 H HA -0.046 4.511 4.556 0.002 0.000 0.301 361 H C 2.184 177.464 175.328 -0.081 0.000 1.074 361 H CA 1.305 57.261 56.048 -0.154 0.000 1.354 361 H CB -0.257 29.441 29.762 -0.106 0.000 1.397 361 H HN 0.269 nan 8.280 nan 0.000 0.516 362 L N 1.311 122.545 121.223 0.018 0.000 2.046 362 L HA -0.040 4.302 4.340 0.003 0.000 0.208 362 L C 2.490 179.378 176.870 0.030 0.000 1.077 362 L CA 1.747 56.605 54.840 0.029 0.000 0.747 362 L CB -0.877 41.197 42.059 0.025 0.000 0.896 362 L HN 0.176 nan 8.230 nan 0.000 0.432 363 A N -0.293 122.525 122.820 -0.003 0.000 1.858 363 A HA -0.215 4.106 4.320 0.003 0.000 0.216 363 A C 2.437 180.098 177.584 0.128 0.000 1.190 363 A CA 1.796 53.878 52.037 0.075 0.000 0.617 363 A CB -0.596 18.484 19.000 0.133 0.000 0.827 363 A HN 0.487 nan 8.150 nan 0.000 0.443 364 R N -1.290 119.263 120.500 0.089 0.000 2.105 364 R HA -0.157 4.185 4.340 0.003 0.000 0.239 364 R C 2.453 178.841 176.300 0.146 0.000 1.135 364 R CA 1.633 57.812 56.100 0.132 0.000 0.967 364 R CB -0.270 30.089 30.300 0.098 0.000 0.861 364 R HN 0.406 nan 8.270 nan 0.000 0.442 365 R N 1.419 121.995 120.500 0.126 0.000 2.073 365 R HA -0.112 4.229 4.340 0.003 0.000 0.234 365 R C 1.742 178.168 176.300 0.210 0.000 1.134 365 R CA 1.711 57.896 56.100 0.141 0.000 0.952 365 R CB -0.204 30.162 30.300 0.110 0.000 0.850 365 R HN 0.283 nan 8.270 nan 0.000 0.433 366 E N -0.454 119.881 120.200 0.226 0.000 2.153 366 E HA -0.155 4.196 4.350 0.003 0.000 0.194 366 E C 1.955 178.849 176.600 0.490 0.000 0.988 366 E CA 1.405 58.038 56.400 0.387 0.000 0.811 366 E CB -0.117 29.706 29.700 0.204 0.000 0.746 366 E HN 0.378 nan 8.360 nan 0.000 0.466 367 I N 0.679 121.460 120.570 0.352 0.000 2.233 367 I HA -0.234 3.938 4.170 0.003 0.000 0.243 367 I C 2.317 178.586 176.117 0.252 0.000 1.093 367 I CA 0.944 62.450 61.300 0.344 0.000 1.380 367 I CB -0.150 38.060 38.000 0.350 0.000 1.067 367 I HN 0.071 nan 8.210 nan 0.000 0.413 368 I N 0.115 120.808 120.570 0.205 0.000 2.226 368 I HA -0.242 3.930 4.170 0.003 0.000 0.245 368 I C 2.488 178.687 176.117 0.136 0.000 1.100 368 I CA 1.116 62.502 61.300 0.143 0.000 1.374 368 I CB -0.278 37.793 38.000 0.118 0.000 1.057 368 I HN 0.022 nan 8.210 nan 0.000 0.413 369 V N 0.370 120.391 119.914 0.178 0.000 2.427 369 V HA -0.264 3.858 4.120 0.003 0.000 0.248 369 V C 2.471 178.632 176.094 0.112 0.000 1.051 369 V CA 2.318 64.714 62.300 0.159 0.000 1.048 369 V CB -0.856 31.108 31.823 0.235 0.000 0.666 369 V HN 0.466 nan 8.190 nan 0.000 0.456 370 T N 0.520 115.155 114.554 0.136 0.000 2.643 370 T HA -0.147 4.204 4.350 0.003 0.000 0.264 370 T C 1.908 176.643 174.700 0.057 0.000 1.045 370 T CA 1.676 63.814 62.100 0.063 0.000 1.155 370 T CB -0.336 68.637 68.868 0.175 0.000 0.863 370 T HN 0.285 nan 8.240 nan 0.000 0.420 371 L N 0.627 121.893 121.223 0.072 0.000 2.042 371 L HA -0.168 4.174 4.340 0.003 0.000 0.210 371 L C 2.704 179.615 176.870 0.067 0.000 1.076 371 L CA 1.552 56.421 54.840 0.049 0.000 0.749 371 L CB -0.487 41.594 42.059 0.036 0.000 0.893 371 L HN 0.242 nan 8.230 nan 0.000 0.432 372 K N -0.149 120.288 120.400 0.060 0.000 2.002 372 K HA -0.177 4.145 4.320 0.003 0.000 0.209 372 K C 2.084 178.709 176.600 0.042 0.000 1.048 372 K CA 1.320 57.636 56.287 0.048 0.000 0.930 372 K CB 0.116 32.644 32.500 0.048 0.000 0.714 372 K HN 0.161 nan 8.250 nan 0.000 0.438 373 E N -0.113 120.109 120.200 0.036 0.000 2.152 373 E HA -0.192 4.160 4.350 0.003 0.000 0.192 373 E C 1.654 178.232 176.600 -0.037 0.000 0.983 373 E CA 0.628 57.026 56.400 -0.003 0.000 0.818 373 E CB -0.214 29.479 29.700 -0.011 0.000 0.758 373 E HN 0.529 nan 8.360 nan 0.000 0.467 374 W N 1.419 122.604 121.300 -0.191 0.000 2.444 374 W HA -0.039 4.625 4.660 0.006 0.000 0.308 374 W C 1.829 178.236 176.519 -0.186 0.000 1.183 374 W CA 0.736 57.918 57.345 -0.272 0.000 1.340 374 W CB -0.523 28.706 29.460 -0.385 0.000 1.138 374 W HN -0.004 nan 8.180 nan 0.000 0.510 375 L N 0.444 121.825 121.223 0.264 0.000 2.187 375 L HA -0.231 4.110 4.340 0.003 0.000 0.213 375 L C 2.413 179.314 176.870 0.053 0.000 1.100 375 L CA 1.663 56.627 54.840 0.206 0.000 0.765 375 L CB -1.118 41.034 42.059 0.155 0.000 0.904 375 L HN -0.092 nan 8.230 nan 0.000 0.437 376 T N -0.817 113.736 114.554 -0.002 0.000 2.904 376 T HA -0.083 4.268 4.350 0.003 0.000 0.267 376 T C 1.996 176.643 174.700 -0.089 0.000 1.059 376 T CA 1.160 63.239 62.100 -0.035 0.000 1.137 376 T CB 0.073 68.923 68.868 -0.031 0.000 0.879 376 T HN 0.344 nan 8.240 nan 0.000 0.467 377 R N -0.255 120.138 120.500 -0.180 0.000 2.195 377 R HA 0.360 4.702 4.340 0.003 0.000 0.197 377 R C 0.484 176.580 176.300 -0.340 0.000 0.990 377 R CA 0.527 56.477 56.100 -0.251 0.000 1.048 377 R CB 0.617 30.724 30.300 -0.321 0.000 0.997 377 R HN 0.289 nan 8.270 nan 0.000 0.502 378 I N 2.652 122.941 120.570 -0.467 0.000 2.925 378 I HA 0.180 4.352 4.170 0.003 0.000 0.296 378 I C -1.912 174.211 176.117 0.009 0.000 1.413 378 I CA -1.523 59.484 61.300 -0.488 0.000 0.932 378 I CB 1.800 39.062 38.000 -1.230 0.000 1.873 378 I HN -0.127 nan 8.210 nan 0.000 0.619 379 P HA -0.121 nan 4.420 nan 0.000 0.220 379 P C 0.185 177.541 177.300 0.093 0.000 1.148 379 P CA 1.295 64.466 63.100 0.117 0.000 0.803 379 P CB 0.286 32.009 31.700 0.038 0.000 0.782 380 D N -0.199 120.265 120.400 0.107 0.000 2.471 380 D HA 0.438 5.079 4.640 0.003 0.000 0.245 380 D C -0.938 175.491 176.300 0.216 0.000 1.116 380 D CA -0.825 53.199 54.000 0.041 0.000 0.853 380 D CB 0.514 41.340 40.800 0.044 0.000 1.123 380 D HN -0.051 nan 8.370 nan 0.000 0.540 381 F N 0.542 120.551 119.950 0.098 0.000 2.668 381 F HA 0.814 5.342 4.527 0.001 0.000 0.309 381 F C -0.956 174.914 175.800 0.116 0.000 1.117 381 F CA -0.891 57.228 58.000 0.198 0.000 0.951 381 F CB 1.241 40.378 39.000 0.229 0.000 1.323 381 F HN 0.106 nan 8.300 nan 0.000 0.451 382 S N 0.688 116.593 115.700 0.341 0.000 2.697 382 S HA 0.678 5.149 4.470 0.003 0.000 0.289 382 S C -0.969 173.761 174.600 0.218 0.000 1.149 382 S CA -0.890 57.405 58.200 0.159 0.000 0.850 382 S CB 1.964 65.213 63.200 0.081 0.000 1.151 382 S HN 0.640 nan 8.310 nan 0.000 0.491 383 I N 1.917 122.557 120.570 0.117 0.000 2.472 383 I HA 0.375 4.546 4.170 0.003 0.000 0.290 383 I C 0.750 176.917 176.117 0.084 0.000 1.016 383 I CA -0.542 60.819 61.300 0.102 0.000 1.348 383 I CB 0.894 38.927 38.000 0.054 0.000 1.417 383 I HN 0.770 nan 8.210 nan 0.000 0.521 384 A N 8.013 130.881 122.820 0.080 0.000 2.584 384 A HA 0.127 4.449 4.320 0.003 0.000 0.239 384 A C -2.238 175.368 177.584 0.036 0.000 1.043 384 A CA -0.667 51.401 52.037 0.052 0.000 0.756 384 A CB -0.930 18.094 19.000 0.041 0.000 0.963 384 A HN 0.435 nan 8.150 nan 0.000 0.511 385 P HA 0.161 nan 4.420 nan 0.000 0.261 385 P C 1.243 178.552 177.300 0.015 0.000 1.173 385 P CA 1.929 65.040 63.100 0.019 0.000 0.760 385 P CB 0.452 32.160 31.700 0.013 0.000 0.783 386 G N 2.486 111.294 108.800 0.013 0.000 2.328 386 G HA2 -0.313 3.648 3.960 0.003 0.000 0.256 386 G HA3 -0.313 3.648 3.960 0.003 0.000 0.256 386 G C 0.539 175.446 174.900 0.013 0.000 1.014 386 G CA 0.099 45.205 45.100 0.011 0.000 0.620 386 G HN 0.884 nan 8.290 nan 0.000 0.530 387 A N 0.586 123.416 122.820 0.018 0.000 2.580 387 A HA 0.440 4.762 4.320 0.003 0.000 0.244 387 A C 0.670 178.264 177.584 0.016 0.000 1.045 387 A CA 0.869 52.918 52.037 0.021 0.000 0.761 387 A CB 0.174 19.192 19.000 0.030 0.000 0.962 387 A HN 0.419 nan 8.150 nan 0.000 0.512 388 Q N 2.901 122.709 119.800 0.013 0.000 2.509 388 Q HA 0.231 4.572 4.340 0.003 0.000 0.230 388 Q C -0.175 175.827 176.000 0.003 0.000 1.089 388 Q CA -0.448 55.358 55.803 0.005 0.000 0.901 388 Q CB 0.601 29.341 28.738 0.005 0.000 1.208 388 Q HN 0.640 nan 8.270 nan 0.000 0.529 389 I N 1.852 122.419 120.570 -0.004 0.000 2.752 389 I HA -0.090 4.081 4.170 0.003 0.000 0.289 389 I C 0.688 176.780 176.117 -0.041 0.000 1.197 389 I CA 0.674 61.971 61.300 -0.004 0.000 1.432 389 I CB -0.128 37.872 38.000 -0.001 0.000 1.359 389 I HN 0.494 nan 8.210 nan 0.000 0.571 390 Q N 6.471 126.283 119.800 0.021 0.000 2.331 390 Q HA 0.364 4.706 4.340 0.003 0.000 0.267 390 Q C -1.134 174.973 176.000 0.179 0.000 1.006 390 Q CA -0.563 55.265 55.803 0.041 0.000 0.818 390 Q CB 1.468 30.237 28.738 0.052 0.000 1.276 390 Q HN 0.681 nan 8.270 nan 0.000 0.450 391 H N 1.855 120.990 119.070 0.109 0.000 2.544 391 H HA 0.510 5.067 4.556 0.002 0.000 0.342 391 H C -0.816 174.598 175.328 0.144 0.000 1.185 391 H CA -1.042 55.098 56.048 0.152 0.000 1.264 391 H CB 1.818 31.747 29.762 0.278 0.000 1.607 391 H HN 0.378 nan 8.280 nan 0.000 0.550 392 K N 0.908 121.478 120.400 0.284 0.000 2.427 392 K HA 0.324 4.646 4.320 0.003 0.000 0.252 392 K C -1.233 175.518 176.600 0.251 0.000 0.931 392 K CA -0.534 55.882 56.287 0.215 0.000 0.793 392 K CB 2.309 34.898 32.500 0.148 0.000 1.211 392 K HN 0.471 nan 8.250 nan 0.000 0.426 393 S N 1.329 117.182 115.700 0.255 0.000 2.593 393 S HA 0.931 5.402 4.470 0.003 0.000 0.297 393 S C -0.439 174.317 174.600 0.260 0.000 1.112 393 S CA 0.239 58.626 58.200 0.312 0.000 1.043 393 S CB 1.410 64.829 63.200 0.364 0.000 1.054 393 S HN 0.910 nan 8.310 nan 0.000 0.516 394 G N 2.161 111.086 108.800 0.208 0.000 2.356 394 G HA2 0.200 4.161 3.960 0.003 0.000 0.281 394 G HA3 0.200 4.161 3.960 0.003 0.000 0.281 394 G C 0.178 175.044 174.900 -0.057 0.000 1.246 394 G CA -0.389 44.738 45.100 0.044 0.000 0.889 394 G HN 0.534 nan 8.290 nan 0.000 0.486 395 I N -0.176 120.325 120.570 -0.114 0.000 2.248 395 I HA -0.010 4.162 4.170 0.003 0.000 0.248 395 I C 0.972 176.997 176.117 -0.152 0.000 1.107 395 I CA 1.510 62.655 61.300 -0.259 0.000 1.373 395 I CB -0.856 36.853 38.000 -0.485 0.000 1.055 395 I HN 0.069 nan 8.210 nan 0.000 0.418 396 V N 0.541 120.425 119.914 -0.050 0.000 2.577 396 V HA 0.282 4.404 4.120 0.003 0.000 0.303 396 V C 0.053 176.177 176.094 0.050 0.000 1.042 396 V CA -0.557 61.733 62.300 -0.016 0.000 0.872 396 V CB 2.032 33.866 31.823 0.018 0.000 0.998 396 V HN 0.080 nan 8.190 nan 0.000 0.423 397 S N 2.445 118.183 115.700 0.063 0.000 2.632 397 S HA 0.874 5.345 4.470 0.003 0.000 0.271 397 S C 0.392 175.156 174.600 0.273 0.000 1.260 397 S CA 0.076 58.383 58.200 0.178 0.000 1.010 397 S CB 1.718 65.007 63.200 0.148 0.000 0.965 397 S HN 1.131 nan 8.310 nan 0.000 0.534 398 G N -0.115 108.804 108.800 0.199 0.000 2.721 398 G HA2 0.588 4.550 3.960 0.003 0.000 0.296 398 G HA3 0.588 4.550 3.960 0.003 0.000 0.296 398 G C -1.781 172.931 174.900 -0.313 0.000 1.383 398 G CA -0.500 44.533 45.100 -0.111 0.000 0.788 398 G HN 0.612 nan 8.290 nan 0.000 0.500 399 V N 0.952 120.592 119.914 -0.457 0.000 2.417 399 V HA 0.264 4.386 4.120 0.003 0.000 0.291 399 V C 0.989 177.042 176.094 -0.068 0.000 1.024 399 V CA -0.388 61.756 62.300 -0.260 0.000 0.861 399 V CB 1.309 32.902 31.823 -0.383 0.000 0.985 399 V HN 0.880 nan 8.190 nan 0.000 0.436 400 Q N 3.000 122.820 119.800 0.034 0.000 2.046 400 Q HA 0.109 4.451 4.340 0.003 0.000 0.200 400 Q C 0.664 176.682 176.000 0.030 0.000 0.975 400 Q CA 1.590 57.414 55.803 0.037 0.000 0.836 400 Q CB 0.257 29.030 28.738 0.059 0.000 0.896 400 Q HN 0.883 nan 8.270 nan 0.000 0.428 401 A N 0.158 123.003 122.820 0.042 0.000 2.589 401 A HA 0.560 4.882 4.320 0.003 0.000 0.296 401 A C -1.906 175.717 177.584 0.064 0.000 1.062 401 A CA -0.608 51.459 52.037 0.050 0.000 0.686 401 A CB 1.644 20.674 19.000 0.048 0.000 1.282 401 A HN 0.107 nan 8.150 nan 0.000 0.404 402 L N 3.088 124.366 121.223 0.091 0.000 2.514 402 L HA 0.506 4.848 4.340 0.003 0.000 0.257 402 L C -2.680 174.271 176.870 0.135 0.000 1.101 402 L CA -1.509 53.392 54.840 0.102 0.000 0.911 402 L CB 1.895 44.018 42.059 0.106 0.000 1.162 402 L HN 0.451 nan 8.230 nan 0.000 0.477 403 P HA 0.264 nan 4.420 nan 0.000 0.281 403 P C -0.927 176.456 177.300 0.138 0.000 1.286 403 P CA -0.043 63.126 63.100 0.115 0.000 0.772 403 P CB 1.041 32.785 31.700 0.073 0.000 0.862 404 L N 4.084 125.432 121.223 0.209 0.000 2.322 404 L HA 0.744 5.086 4.340 0.003 0.000 0.269 404 L C 0.562 177.596 176.870 0.273 0.000 1.012 404 L CA -1.202 53.821 54.840 0.305 0.000 0.815 404 L CB 2.068 44.377 42.059 0.417 0.000 1.295 404 L HN 0.224 nan 8.230 nan 0.000 0.438 405 V N -1.381 118.734 119.914 0.337 0.000 3.114 405 V HA 0.809 4.931 4.120 0.003 0.000 0.308 405 V C -1.751 174.587 176.094 0.407 0.000 1.168 405 V CA -0.618 61.741 62.300 0.099 0.000 1.015 405 V CB 1.781 33.614 31.823 0.017 0.000 1.050 405 V HN 0.998 nan 8.190 nan 0.000 0.433 406 W N 0.592 121.961 121.300 0.115 0.000 3.057 406 W HA 0.713 5.373 4.660 -0.001 0.000 0.328 406 W C -1.838 174.720 176.519 0.064 0.000 1.232 406 W CA -0.622 56.792 57.345 0.115 0.000 1.187 406 W CB 0.841 30.404 29.460 0.171 0.000 1.417 406 W HN 0.704 nan 8.180 nan 0.000 0.569 407 D N 2.149 122.723 120.400 0.291 0.000 2.347 407 D HA 0.344 4.985 4.640 0.003 0.000 0.235 407 D C -1.480 174.971 176.300 0.251 0.000 1.149 407 D CA -2.398 51.697 54.000 0.159 0.000 0.850 407 D CB 1.858 42.728 40.800 0.117 0.000 1.061 407 D HN 0.071 nan 8.370 nan 0.000 0.487 408 P HA -0.134 nan 4.420 nan 0.000 0.218 408 P C 0.907 178.286 177.300 0.131 0.000 1.146 408 P CA 1.223 64.444 63.100 0.201 0.000 0.813 408 P CB 0.243 31.998 31.700 0.092 0.000 0.778 409 A N -0.494 122.383 122.820 0.095 0.000 1.972 409 A HA -0.162 4.160 4.320 0.003 0.000 0.219 409 A C 2.098 179.721 177.584 0.064 0.000 1.169 409 A CA 2.214 54.289 52.037 0.063 0.000 0.635 409 A CB -1.760 17.268 19.000 0.047 0.000 0.810 409 A HN 0.349 nan 8.150 nan 0.000 0.446 410 T N -2.209 112.399 114.554 0.090 0.000 3.129 410 T HA 0.126 4.477 4.350 0.003 0.000 0.251 410 T C 0.933 175.663 174.700 0.050 0.000 1.117 410 T CA 0.781 62.923 62.100 0.070 0.000 1.034 410 T CB -0.992 67.928 68.868 0.087 0.000 0.968 410 T HN 0.563 nan 8.240 nan 0.000 0.526 411 T N 0.049 114.637 114.554 0.057 0.000 2.816 411 T HA 0.564 4.915 4.350 0.003 0.000 0.282 411 T C -0.619 174.068 174.700 -0.022 0.000 0.993 411 T CA -0.845 61.249 62.100 -0.009 0.000 0.994 411 T CB 1.117 69.981 68.868 -0.005 0.000 1.025 411 T HN 0.298 nan 8.240 nan 0.000 0.529 412 K N 0.302 120.665 120.400 -0.061 0.000 2.482 412 K HA 0.651 4.973 4.320 0.003 0.000 0.251 412 K C -0.918 175.644 176.600 -0.064 0.000 0.936 412 K CA -0.867 55.392 56.287 -0.048 0.000 0.791 412 K CB 2.380 34.854 32.500 -0.042 0.000 1.213 412 K HN 0.845 nan 8.250 nan 0.000 0.428 413 A N 2.217 125.012 122.820 -0.042 0.000 2.310 413 A HA 0.566 4.888 4.320 0.003 0.000 0.299 413 A C 0.289 177.852 177.584 -0.036 0.000 1.147 413 A CA -0.628 51.384 52.037 -0.042 0.000 0.818 413 A CB 0.395 19.380 19.000 -0.026 0.000 1.096 413 A HN 0.547 nan 8.150 nan 0.000 0.495 414 V N 0.000 119.891 119.914 -0.038 0.000 2.409 414 V HA 0.000 4.122 4.120 0.003 0.000 0.244 414 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 414 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 414 V HN 0.000 nan 8.190 nan 0.000 0.556