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 2zuh_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 RRFSLVAAGR ILTSDYEFHG DATA SEQUENCE VQLKKGDQIL LPQMLSGLDE RENACPMHVD 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 0.000 175.501 175.510 -0.015 0.000 1.280 10 N CA 0.000 53.041 53.050 -0.014 0.000 0.885 10 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 11 L N 1.525 122.742 121.223 -0.010 0.000 2.349 11 L HA 0.691 5.034 4.340 0.005 0.000 0.278 11 L C 0.418 177.296 176.870 0.013 0.000 0.996 11 L CA -0.821 54.015 54.840 -0.006 0.000 0.825 11 L CB 1.650 43.703 42.059 -0.010 0.000 1.243 11 L HN 0.657 nan 8.230 nan 0.000 0.412 12 A N 5.215 128.053 122.820 0.030 0.000 2.407 12 A HA 0.594 4.917 4.320 0.005 0.000 0.248 12 A C -2.218 175.407 177.584 0.067 0.000 1.082 12 A CA -1.076 50.994 52.037 0.055 0.000 0.785 12 A CB -0.341 18.708 19.000 0.082 0.000 1.020 12 A HN 0.458 nan 8.150 nan 0.000 0.489 13 P HA 0.112 nan 4.420 nan 0.000 0.268 13 P C -0.442 176.870 177.300 0.021 0.000 1.204 13 P CA -0.263 62.852 63.100 0.025 0.000 0.768 13 P CB 0.340 32.049 31.700 0.014 0.000 0.842 14 L N 6.544 127.748 121.223 -0.032 0.000 2.477 14 L HA 0.205 4.548 4.340 0.005 0.000 0.272 14 L C -2.036 174.700 176.870 -0.223 0.000 1.157 14 L CA -1.370 53.380 54.840 -0.151 0.000 0.889 14 L CB -0.852 41.100 42.059 -0.179 0.000 1.158 14 L HN 0.294 nan 8.230 nan 0.000 0.473 15 P HA 0.137 nan 4.420 nan 0.000 0.269 15 P C -2.109 175.030 177.300 -0.269 0.000 1.209 15 P CA -0.935 61.998 63.100 -0.278 0.000 0.776 15 P CB 0.037 31.502 31.700 -0.391 0.000 0.876 16 P HA -0.195 nan 4.420 nan 0.000 0.218 16 P C 1.063 178.344 177.300 -0.033 0.000 1.146 16 P CA 1.528 64.604 63.100 -0.041 0.000 0.813 16 P CB -0.420 31.294 31.700 0.024 0.000 0.778 17 H N -2.196 116.805 119.070 -0.115 0.000 2.539 17 H HA 0.161 4.720 4.556 0.005 0.000 0.267 17 H C -0.067 175.214 175.328 -0.078 0.000 0.982 17 H CA 0.121 56.132 56.048 -0.063 0.000 1.146 17 H CB -0.565 29.194 29.762 -0.005 0.000 1.382 17 H HN -0.089 nan 8.280 nan 0.000 0.577 18 V N 5.335 124.875 119.914 -0.623 0.000 2.383 18 V HA 0.247 4.370 4.120 0.005 0.000 0.275 18 V C -1.983 173.909 176.094 -0.336 0.000 1.036 18 V CA -1.611 60.327 62.300 -0.603 0.000 0.889 18 V CB 1.614 32.700 31.823 -1.229 0.000 0.985 18 V HN 0.248 nan 8.190 nan 0.000 0.459 19 P HA 0.305 nan 4.420 nan 0.000 0.278 19 P C 0.463 177.655 177.300 -0.179 0.000 1.238 19 P CA -0.401 62.616 63.100 -0.139 0.000 0.794 19 P CB 1.389 33.031 31.700 -0.097 0.000 0.955 20 E N 0.710 120.861 120.200 -0.082 0.000 2.130 20 E HA -0.251 4.102 4.350 0.005 0.000 0.196 20 E C 1.743 178.314 176.600 -0.049 0.000 0.998 20 E CA 1.333 57.694 56.400 -0.065 0.000 0.806 20 E CB -0.456 29.230 29.700 -0.024 0.000 0.738 20 E HN 0.652 nan 8.360 nan 0.000 0.459 21 H N 0.158 119.238 119.070 0.016 0.000 2.546 21 H HA 0.001 4.561 4.556 0.007 0.000 0.277 21 H C 1.578 177.005 175.328 0.164 0.000 1.004 21 H CA 0.667 56.746 56.048 0.052 0.000 1.231 21 H CB -0.080 29.719 29.762 0.062 0.000 1.382 21 H HN 0.209 nan 8.280 nan 0.000 0.580 22 L N 1.376 122.483 121.223 -0.194 0.000 2.607 22 L HA 0.178 4.521 4.340 0.005 0.000 0.228 22 L C 0.195 177.253 176.870 0.314 0.000 1.123 22 L CA -0.237 54.681 54.840 0.131 0.000 0.890 22 L CB 0.716 42.825 42.059 0.084 0.000 1.103 22 L HN -0.013 nan 8.230 nan 0.000 0.468 23 V N 0.883 120.847 119.914 0.084 0.000 2.470 23 V HA 0.113 4.236 4.120 0.005 0.000 0.276 23 V C -0.516 175.481 176.094 -0.160 0.000 1.040 23 V CA 0.353 62.685 62.300 0.052 0.000 1.008 23 V CB 0.436 32.239 31.823 -0.035 0.000 0.990 23 V HN 0.042 nan 8.190 nan 0.000 0.477 24 F N 2.525 122.489 119.950 0.024 0.000 2.745 24 F HA 0.358 4.890 4.527 0.007 0.000 0.343 24 F C 0.330 176.121 175.800 -0.015 0.000 1.196 24 F CA -0.791 57.215 58.000 0.010 0.000 1.021 24 F CB 1.631 40.637 39.000 0.011 0.000 1.297 24 F HN 0.425 nan 8.300 nan 0.000 0.486 25 D N 4.165 124.605 120.400 0.067 0.000 2.801 25 D HA -0.006 4.637 4.640 0.005 0.000 0.232 25 D C -0.192 176.116 176.300 0.015 0.000 1.128 25 D CA 0.195 54.194 54.000 -0.002 0.000 1.003 25 D CB -0.107 40.669 40.800 -0.040 0.000 1.110 25 D HN 0.206 nan 8.370 nan 0.000 0.477 26 F N 1.799 121.676 119.950 -0.121 0.000 2.456 26 F HA 0.106 4.636 4.527 0.004 0.000 0.358 26 F C 0.471 176.147 175.800 -0.207 0.000 1.095 26 F CA -0.541 57.352 58.000 -0.178 0.000 1.216 26 F CB 0.822 39.689 39.000 -0.222 0.000 1.125 26 F HN -0.128 nan 8.300 nan 0.000 0.549 27 D N 7.142 127.034 120.400 -0.846 0.000 2.460 27 D HA 0.115 4.758 4.640 0.005 0.000 0.232 27 D C 0.834 176.623 176.300 -0.850 0.000 1.079 27 D CA -0.479 53.179 54.000 -0.569 0.000 0.864 27 D CB 0.928 41.530 40.800 -0.330 0.000 1.048 27 D HN 0.727 nan 8.370 nan 0.000 0.523 28 M N 1.846 121.117 119.600 -0.548 0.000 2.446 28 M HA -0.069 4.414 4.480 0.005 0.000 0.263 28 M C 0.150 176.241 176.300 -0.349 0.000 1.066 28 M CA 1.194 56.197 55.300 -0.494 0.000 1.087 28 M CB -0.158 32.351 32.600 -0.152 0.000 1.406 28 M HN 0.184 nan 8.290 nan 0.000 0.459 29 Y N 0.260 120.501 120.300 -0.099 0.000 2.462 29 Y HA 0.279 4.830 4.550 0.003 0.000 0.261 29 Y C 0.418 176.285 175.900 -0.055 0.000 1.146 29 Y CA -0.136 57.949 58.100 -0.024 0.000 1.283 29 Y CB 0.428 38.876 38.460 -0.021 0.000 1.090 29 Y HN 0.450 nan 8.280 nan 0.000 0.526 30 N N 0.150 118.822 118.700 -0.047 0.000 2.725 30 N HA 0.130 4.873 4.740 0.005 0.000 0.225 30 N C -3.323 172.059 175.510 -0.213 0.000 1.465 30 N CA -1.422 51.586 53.050 -0.070 0.000 0.830 30 N CB 0.715 39.186 38.487 -0.026 0.000 1.460 30 N HN -0.220 nan 8.380 nan 0.000 0.538 31 P HA 0.157 nan 4.420 nan 0.000 0.271 31 P C 0.484 177.662 177.300 -0.203 0.000 1.218 31 P CA -0.073 62.730 63.100 -0.495 0.000 0.780 31 P CB 1.245 32.611 31.700 -0.558 0.000 0.901 32 S N 1.335 116.935 115.700 -0.167 0.000 2.399 32 S HA -0.093 4.380 4.470 0.005 0.000 0.231 32 S C 1.227 175.820 174.600 -0.013 0.000 1.022 32 S CA 1.075 59.235 58.200 -0.066 0.000 0.983 32 S CB -0.525 62.651 63.200 -0.040 0.000 0.803 32 S HN 0.567 nan 8.310 nan 0.000 0.480 33 N N 1.374 120.084 118.700 0.016 0.000 2.295 33 N HA 0.151 4.894 4.740 0.005 0.000 0.221 33 N C 0.995 176.545 175.510 0.068 0.000 1.129 33 N CA -0.054 53.026 53.050 0.049 0.000 0.836 33 N CB 0.327 38.858 38.487 0.072 0.000 1.040 33 N HN 0.213 nan 8.380 nan 0.000 0.494 34 L N 1.597 122.854 121.223 0.058 0.000 2.129 34 L HA -0.197 4.146 4.340 0.005 0.000 0.212 34 L C 2.318 179.233 176.870 0.076 0.000 1.087 34 L CA 1.642 56.540 54.840 0.097 0.000 0.757 34 L CB -0.792 41.319 42.059 0.086 0.000 0.896 34 L HN 0.180 nan 8.230 nan 0.000 0.434 35 S N -1.044 114.681 115.700 0.041 0.000 2.442 35 S HA -0.090 4.383 4.470 0.005 0.000 0.236 35 S C 1.993 176.592 174.600 -0.001 0.000 1.007 35 S CA 0.698 58.906 58.200 0.013 0.000 0.965 35 S CB -0.829 62.378 63.200 0.012 0.000 0.773 35 S HN 0.485 nan 8.310 nan 0.000 0.504 36 A N 1.229 124.065 122.820 0.028 0.000 2.168 36 A HA 0.535 4.858 4.320 0.005 0.000 0.215 36 A C 1.261 178.867 177.584 0.037 0.000 1.152 36 A CA 0.530 52.588 52.037 0.034 0.000 0.716 36 A CB -0.931 18.103 19.000 0.057 0.000 0.794 36 A HN 1.645 nan 8.150 nan 0.000 0.465 37 G N -2.571 106.247 108.800 0.030 0.000 2.697 37 G HA2 0.112 4.075 3.960 0.005 0.000 0.684 37 G HA3 0.112 4.075 3.960 0.005 0.000 0.684 37 G C 0.346 175.442 174.900 0.326 0.000 1.274 37 G CA -0.151 45.012 45.100 0.105 0.000 0.806 37 G HN 0.848 nan 8.290 nan 0.000 0.644 38 V N 1.366 121.652 119.914 0.621 0.000 2.358 38 V HA -0.128 3.995 4.120 0.005 0.000 0.246 38 V C 2.679 178.993 176.094 0.366 0.000 1.047 38 V CA 3.289 65.867 62.300 0.462 0.000 1.035 38 V CB -0.306 31.779 31.823 0.438 0.000 0.658 38 V HN 0.801 nan 8.190 nan 0.000 0.452 39 Q N 0.067 119.964 119.800 0.161 0.000 2.084 39 Q HA -0.227 4.116 4.340 0.005 0.000 0.202 39 Q C 2.074 178.162 176.000 0.146 0.000 0.978 39 Q CA 2.245 58.081 55.803 0.055 0.000 0.844 39 Q CB -0.319 28.356 28.738 -0.105 0.000 0.898 39 Q HN 0.701 nan 8.270 nan 0.000 0.426 40 E N 0.197 120.489 120.200 0.152 0.000 2.110 40 E HA -0.160 4.193 4.350 0.005 0.000 0.193 40 E C 1.824 178.527 176.600 0.171 0.000 0.988 40 E CA 1.286 57.764 56.400 0.131 0.000 0.804 40 E CB -0.348 29.419 29.700 0.112 0.000 0.745 40 E HN 0.418 nan 8.360 nan 0.000 0.458 41 A N -0.141 122.824 122.820 0.241 0.000 1.898 41 A HA -0.155 4.168 4.320 0.005 0.000 0.216 41 A C 1.735 179.500 177.584 0.301 0.000 1.181 41 A CA 1.214 53.397 52.037 0.243 0.000 0.620 41 A CB -0.913 18.232 19.000 0.241 0.000 0.819 41 A HN 0.358 nan 8.150 nan 0.000 0.442 42 W N -0.341 121.062 121.300 0.171 0.000 2.436 42 W HA 0.136 4.801 4.660 0.009 0.000 0.284 42 W C 2.571 179.030 176.519 -0.099 0.000 1.225 42 W CA 0.993 58.370 57.345 0.053 0.000 1.271 42 W CB -0.267 29.203 29.460 0.016 0.000 1.114 42 W HN 0.349 nan 8.180 nan 0.000 0.559 43 A N 0.461 123.382 122.820 0.169 0.000 2.172 43 A HA -0.079 4.244 4.320 0.005 0.000 0.216 43 A C 1.994 179.582 177.584 0.007 0.000 1.154 43 A CA 1.578 53.646 52.037 0.052 0.000 0.701 43 A CB -1.202 17.821 19.000 0.038 0.000 0.789 43 A HN 0.265 nan 8.150 nan 0.000 0.465 44 V N -2.159 117.768 119.914 0.022 0.000 2.688 44 V HA -0.186 3.937 4.120 0.005 0.000 0.256 44 V C 1.909 177.961 176.094 -0.070 0.000 1.084 44 V CA 1.966 64.269 62.300 0.005 0.000 1.103 44 V CB -0.890 30.971 31.823 0.062 0.000 0.688 44 V HN 0.462 nan 8.190 nan 0.000 0.480 45 L N -0.304 120.821 121.223 -0.163 0.000 2.551 45 L HA 0.027 4.370 4.340 0.005 0.000 0.228 45 L C 2.321 179.077 176.870 -0.190 0.000 1.153 45 L CA 1.102 55.792 54.840 -0.249 0.000 0.851 45 L CB -0.362 41.470 42.059 -0.378 0.000 0.959 45 L HN 0.441 nan 8.230 nan 0.000 0.451 46 Q N -0.930 118.798 119.800 -0.120 0.000 2.155 46 Q HA 0.123 4.466 4.340 0.005 0.000 0.220 46 Q C -0.186 175.772 176.000 -0.071 0.000 0.819 46 Q CA -0.304 55.442 55.803 -0.096 0.000 1.032 46 Q CB 0.827 29.522 28.738 -0.070 0.000 1.151 46 Q HN 0.252 nan 8.270 nan 0.000 0.487 47 E N 0.859 121.019 120.200 -0.066 0.000 2.404 47 E HA -0.025 4.328 4.350 0.005 0.000 0.261 47 E C 1.021 177.593 176.600 -0.047 0.000 1.074 47 E CA 0.276 56.653 56.400 -0.038 0.000 0.917 47 E CB 1.117 30.809 29.700 -0.012 0.000 0.965 47 E HN 0.226 nan 8.360 nan 0.000 0.433 48 S N 1.874 117.559 115.700 -0.025 0.000 2.419 48 S HA -0.194 4.279 4.470 0.005 0.000 0.233 48 S C 1.114 175.704 174.600 -0.018 0.000 1.016 48 S CA 1.214 59.401 58.200 -0.023 0.000 0.974 48 S CB -0.197 62.996 63.200 -0.011 0.000 0.786 48 S HN 0.591 nan 8.310 nan 0.000 0.492 49 N N 1.448 120.148 118.700 0.000 0.000 2.467 49 N HA 0.002 4.745 4.740 0.005 0.000 0.184 49 N C -0.000 175.513 175.510 0.006 0.000 1.106 49 N CA 0.185 53.255 53.050 0.034 0.000 0.892 49 N CB -0.324 38.213 38.487 0.083 0.000 0.969 49 N HN 0.358 nan 8.380 nan 0.000 0.454 50 V N 2.642 122.484 119.914 -0.120 0.000 2.432 50 V HA 0.302 4.425 4.120 0.005 0.000 0.275 50 V C -1.999 173.928 176.094 -0.279 0.000 1.043 50 V CA -1.534 60.537 62.300 -0.383 0.000 0.925 50 V CB 1.084 32.618 31.823 -0.481 0.000 0.985 50 V HN 0.047 nan 8.190 nan 0.000 0.466 51 P HA 0.119 nan 4.420 nan 0.000 0.270 51 P C 0.334 177.547 177.300 -0.145 0.000 1.223 51 P CA -0.209 62.819 63.100 -0.120 0.000 0.785 51 P CB 0.613 32.305 31.700 -0.013 0.000 0.923 52 D N -0.292 120.047 120.400 -0.102 0.000 2.218 52 D HA -0.060 4.583 4.640 0.005 0.000 0.204 52 D C 0.387 176.620 176.300 -0.111 0.000 0.976 52 D CA 1.520 55.442 54.000 -0.129 0.000 0.853 52 D CB -0.121 40.581 40.800 -0.164 0.000 0.939 52 D HN 0.076 nan 8.370 nan 0.000 0.481 53 L N 0.428 121.622 121.223 -0.049 0.000 2.441 53 L HA 0.338 4.681 4.340 0.005 0.000 0.270 53 L C -0.866 176.116 176.870 0.185 0.000 0.973 53 L CA -0.978 53.892 54.840 0.051 0.000 0.842 53 L CB 1.875 43.939 42.059 0.009 0.000 1.239 53 L HN -0.156 nan 8.230 nan 0.000 0.406 54 V N 1.541 121.610 119.914 0.257 0.000 3.046 54 V HA 0.681 4.804 4.120 0.005 0.000 0.316 54 V C -1.253 175.124 176.094 0.473 0.000 1.104 54 V CA -0.767 61.735 62.300 0.337 0.000 1.006 54 V CB 2.123 34.024 31.823 0.130 0.000 1.058 54 V HN 0.917 nan 8.190 nan 0.000 0.440 55 W N 2.104 123.461 121.300 0.094 0.000 2.475 55 W HA 0.644 5.296 4.660 -0.013 0.000 0.317 55 W C -0.802 175.601 176.519 -0.192 0.000 1.046 55 W CA -0.202 56.978 57.345 -0.276 0.000 1.215 55 W CB 1.917 30.993 29.460 -0.639 0.000 1.335 55 W HN 0.873 nan 8.180 nan 0.000 0.471 56 T N 5.203 119.286 114.554 -0.786 0.000 2.859 56 T HA 0.361 4.714 4.350 0.005 0.000 0.281 56 T C 0.988 175.222 174.700 -0.777 0.000 1.005 56 T CA -0.446 61.305 62.100 -0.582 0.000 1.025 56 T CB 1.174 69.744 68.868 -0.497 0.000 0.977 56 T HN 0.627 nan 8.240 nan 0.000 0.458 57 R N 1.904 122.241 120.500 -0.273 0.000 2.299 57 R HA 0.178 4.521 4.340 0.005 0.000 0.197 57 R C 0.574 176.797 176.300 -0.129 0.000 0.971 57 R CA -0.127 55.909 56.100 -0.106 0.000 1.030 57 R CB -0.284 30.039 30.300 0.039 0.000 0.932 57 R HN 0.558 nan 8.270 nan 0.000 0.477 58 C N 1.238 120.428 119.300 -0.184 0.000 2.656 58 C HA 0.109 4.572 4.460 0.005 0.000 0.391 58 C C 0.892 175.859 174.990 -0.037 0.000 1.300 58 C CA -0.442 58.517 59.018 -0.099 0.000 2.302 58 C CB 0.057 27.736 27.740 -0.102 0.000 2.655 58 C HN 0.679 nan 8.230 nan 0.000 0.656 59 N N 0.481 119.202 118.700 0.034 0.000 2.721 59 N HA -0.154 4.589 4.740 0.005 0.000 0.249 59 N C 0.709 176.274 175.510 0.091 0.000 1.072 59 N CA 0.928 54.038 53.050 0.100 0.000 0.710 59 N CB -1.167 37.452 38.487 0.219 0.000 0.993 59 N HN 1.376 nan 8.380 nan 0.000 0.547 60 G N -1.943 106.884 108.800 0.044 0.000 2.213 60 G HA2 0.128 4.091 3.960 0.005 0.000 0.236 60 G HA3 0.128 4.091 3.960 0.005 0.000 0.236 60 G C 0.531 175.457 174.900 0.042 0.000 0.991 60 G CA 0.294 45.425 45.100 0.050 0.000 0.629 60 G HN 1.594 nan 8.290 nan 0.000 0.517 61 G N -0.677 108.077 108.800 -0.077 0.000 3.190 61 G HA2 0.569 4.532 3.960 0.005 0.000 0.686 61 G HA3 0.569 4.532 3.960 0.005 0.000 0.686 61 G C -0.536 173.929 174.900 -0.724 0.000 1.033 61 G CA 0.616 45.490 45.100 -0.377 0.000 0.797 61 G HN 2.861 nan 8.290 nan 0.000 0.567 62 H N -1.668 116.399 119.070 -1.672 0.000 3.024 62 H HA 0.618 5.176 4.556 0.005 0.000 0.324 62 H C -0.588 174.041 175.328 -1.165 0.000 1.347 62 H CA -1.598 53.708 56.048 -1.236 0.000 1.182 62 H CB 0.073 29.588 29.762 -0.412 0.000 1.889 62 H HN 0.685 nan 8.280 nan 0.000 0.528 63 W N 1.268 122.479 121.300 -0.148 0.000 2.161 63 W HA 0.552 5.224 4.660 0.020 0.000 0.344 63 W C -0.187 176.401 176.519 0.115 0.000 1.262 63 W CA -0.467 56.932 57.345 0.091 0.000 1.270 63 W CB 0.671 30.290 29.460 0.266 0.000 1.126 63 W HN 0.445 nan 8.180 nan 0.000 0.598 64 I N 2.583 123.355 120.570 0.336 0.000 2.478 64 I HA 0.386 4.559 4.170 0.005 0.000 0.287 64 I C -0.186 176.012 176.117 0.134 0.000 1.042 64 I CA -1.209 60.211 61.300 0.200 0.000 1.067 64 I CB 1.395 39.439 38.000 0.073 0.000 1.233 64 I HN 0.436 nan 8.210 nan 0.000 0.431 65 A N 3.340 126.205 122.820 0.074 0.000 2.362 65 A HA 0.485 4.808 4.320 0.005 0.000 0.276 65 A C 0.962 178.523 177.584 -0.039 0.000 1.153 65 A CA -0.094 51.941 52.037 -0.003 0.000 0.813 65 A CB 0.170 19.143 19.000 -0.044 0.000 1.081 65 A HN 0.870 nan 8.150 nan 0.000 0.507 66 T N -0.279 114.227 114.554 -0.080 0.000 3.040 66 T HA 0.246 4.599 4.350 0.005 0.000 0.250 66 T C 0.543 175.186 174.700 -0.095 0.000 1.058 66 T CA -0.106 61.934 62.100 -0.100 0.000 0.988 66 T CB 0.089 68.867 68.868 -0.151 0.000 0.993 66 T HN 0.520 nan 8.240 nan 0.000 0.519 67 R N 0.385 120.823 120.500 -0.104 0.000 2.686 67 R HA 0.624 4.967 4.340 0.005 0.000 0.286 67 R C 1.468 177.710 176.300 -0.096 0.000 0.969 67 R CA -0.583 55.456 56.100 -0.101 0.000 0.898 67 R CB 0.879 31.109 30.300 -0.118 0.000 1.183 67 R HN 0.181 nan 8.270 nan 0.000 0.456 68 G N 1.075 109.826 108.800 -0.080 0.000 2.469 68 G HA2 -0.341 3.622 3.960 0.005 0.000 0.220 68 G HA3 -0.341 3.622 3.960 0.005 0.000 0.220 68 G C 1.054 175.901 174.900 -0.089 0.000 1.136 68 G CA 0.886 45.939 45.100 -0.079 0.000 0.759 68 G HN 0.650 nan 8.290 nan 0.000 0.562 69 Q N -0.570 119.178 119.800 -0.086 0.000 2.061 69 Q HA -0.116 4.227 4.340 0.005 0.000 0.204 69 Q C 2.523 178.478 176.000 -0.076 0.000 0.984 69 Q CA 1.327 57.089 55.803 -0.068 0.000 0.846 69 Q CB -0.177 28.528 28.738 -0.054 0.000 0.902 69 Q HN 0.422 nan 8.270 nan 0.000 0.421 70 L N 0.238 121.359 121.223 -0.169 0.000 2.093 70 L HA -0.138 4.205 4.340 0.005 0.000 0.208 70 L C 2.217 179.061 176.870 -0.044 0.000 1.085 70 L CA 1.222 55.961 54.840 -0.168 0.000 0.755 70 L CB -0.381 41.486 42.059 -0.321 0.000 0.904 70 L HN 0.281 nan 8.230 nan 0.000 0.435 71 I N -0.935 119.582 120.570 -0.088 0.000 2.179 71 I HA -0.312 3.861 4.170 0.005 0.000 0.242 71 I C 2.659 178.760 176.117 -0.027 0.000 1.088 71 I CA 1.229 62.470 61.300 -0.098 0.000 1.357 71 I CB -0.264 37.723 38.000 -0.022 0.000 1.051 71 I HN 0.183 nan 8.210 nan 0.000 0.409 72 R N 0.422 120.896 120.500 -0.043 0.000 2.073 72 R HA -0.221 4.122 4.340 0.005 0.000 0.234 72 R C 2.287 178.679 176.300 0.154 0.000 1.134 72 R CA 1.776 57.820 56.100 -0.093 0.000 0.952 72 R CB -0.407 29.697 30.300 -0.328 0.000 0.850 72 R HN 0.389 nan 8.270 nan 0.000 0.433 73 E N 0.498 120.781 120.200 0.139 0.000 2.058 73 E HA -0.228 4.125 4.350 0.005 0.000 0.194 73 E C 1.919 178.631 176.600 0.187 0.000 0.997 73 E CA 1.418 57.967 56.400 0.248 0.000 0.801 73 E CB -0.056 29.876 29.700 0.386 0.000 0.746 73 E HN 0.397 nan 8.360 nan 0.000 0.450 74 A N -0.148 122.624 122.820 -0.081 0.000 1.930 74 A HA -0.155 4.168 4.320 0.005 0.000 0.217 74 A C 1.852 179.283 177.584 -0.255 0.000 1.175 74 A CA 1.202 52.853 52.037 -0.643 0.000 0.627 74 A CB -0.773 17.355 19.000 -1.454 0.000 0.815 74 A HN 0.405 nan 8.150 nan 0.000 0.443 75 Y N 0.476 120.787 120.300 0.018 0.000 2.352 75 Y HA -0.110 4.443 4.550 0.006 0.000 0.292 75 Y C 2.339 178.379 175.900 0.232 0.000 1.136 75 Y CA 1.381 59.575 58.100 0.156 0.000 1.227 75 Y CB -0.295 38.295 38.460 0.217 0.000 0.991 75 Y HN 0.481 nan 8.280 nan 0.000 0.545 76 E N -0.831 119.600 120.200 0.386 0.000 2.158 76 E HA -0.131 4.222 4.350 0.005 0.000 0.191 76 E C 0.407 177.155 176.600 0.247 0.000 0.982 76 E CA 0.822 57.400 56.400 0.296 0.000 0.823 76 E CB 0.054 29.912 29.700 0.263 0.000 0.766 76 E HN 0.139 nan 8.360 nan 0.000 0.468 77 D N 0.233 120.780 120.400 0.244 0.000 2.563 77 D HA -0.019 4.624 4.640 0.005 0.000 0.222 77 D C 0.381 176.775 176.300 0.156 0.000 1.145 77 D CA -0.420 53.666 54.000 0.144 0.000 1.001 77 D CB -0.120 40.852 40.800 0.288 0.000 1.049 77 D HN 0.180 nan 8.370 nan 0.000 0.515 78 Y N 0.973 121.363 120.300 0.150 0.000 2.509 78 Y HA 0.102 4.655 4.550 0.004 0.000 0.293 78 Y C 1.887 177.788 175.900 0.001 0.000 1.133 78 Y CA 0.316 58.487 58.100 0.118 0.000 1.283 78 Y CB -0.338 38.196 38.460 0.123 0.000 1.001 78 Y HN 0.065 nan 8.280 nan 0.000 0.555 79 R N -0.281 120.004 120.500 -0.359 0.000 2.092 79 R HA -0.078 4.265 4.340 0.005 0.000 0.231 79 R C 1.488 177.497 176.300 -0.486 0.000 1.119 79 R CA 1.889 57.759 56.100 -0.383 0.000 0.970 79 R CB -0.341 29.637 30.300 -0.537 0.000 0.864 79 R HN 0.555 nan 8.270 nan 0.000 0.440 80 H N -2.120 116.682 119.070 -0.447 0.000 2.486 80 H HA 0.099 4.658 4.556 0.005 0.000 0.287 80 H C -0.291 174.593 175.328 -0.740 0.000 1.010 80 H CA 0.403 55.984 56.048 -0.777 0.000 1.324 80 H CB 0.458 29.348 29.762 -1.453 0.000 1.446 80 H HN -0.038 nan 8.280 nan 0.000 0.537 81 F N 0.897 120.824 119.950 -0.039 0.000 2.359 81 F HA 0.311 4.840 4.527 0.003 0.000 0.369 81 F C 0.161 175.979 175.800 0.031 0.000 1.084 81 F CA -0.745 57.237 58.000 -0.031 0.000 1.096 81 F CB 1.286 40.227 39.000 -0.098 0.000 1.335 81 F HN -0.119 nan 8.300 nan 0.000 0.457 82 S N 0.868 116.659 115.700 0.151 0.000 2.585 82 S HA 0.283 4.756 4.470 0.005 0.000 0.277 82 S C 1.092 175.748 174.600 0.093 0.000 1.241 82 S CA -0.323 57.954 58.200 0.127 0.000 1.041 82 S CB 0.927 64.170 63.200 0.071 0.000 0.987 82 S HN 0.617 nan 8.310 nan 0.000 0.512 83 S N 2.544 118.290 115.700 0.076 0.000 2.603 83 S HA 0.076 4.549 4.470 0.005 0.000 0.220 83 S C 1.279 175.859 174.600 -0.033 0.000 0.967 83 S CA 0.255 58.439 58.200 -0.026 0.000 0.920 83 S CB -0.244 62.878 63.200 -0.130 0.000 0.773 83 S HN 0.854 nan 8.310 nan 0.000 0.529 84 E N 0.251 120.455 120.200 0.005 0.000 2.160 84 E HA -0.165 4.188 4.350 0.005 0.000 0.195 84 E C 0.057 176.639 176.600 -0.029 0.000 0.991 84 E CA 0.942 57.340 56.400 -0.002 0.000 0.810 84 E CB 0.037 29.745 29.700 0.013 0.000 0.742 84 E HN 0.584 nan 8.360 nan 0.000 0.466 85 C N 1.433 120.704 119.300 -0.048 0.000 3.188 85 C HA 0.412 4.875 4.460 0.005 0.000 0.230 85 C C -2.164 172.738 174.990 -0.148 0.000 1.239 85 C CA -1.477 57.492 59.018 -0.081 0.000 1.494 85 C CB 0.820 28.543 27.740 -0.029 0.000 1.798 85 C HN 0.231 nan 8.230 nan 0.000 0.458 86 P HA 0.219 nan 4.420 nan 0.000 0.261 86 P C -0.196 176.812 177.300 -0.487 0.000 1.268 86 P CA 0.319 63.155 63.100 -0.440 0.000 0.833 86 P CB 0.216 31.536 31.700 -0.634 0.000 1.231 87 F N 0.198 120.013 119.950 -0.226 0.000 2.546 87 F HA 0.397 4.926 4.527 0.003 0.000 0.320 87 F C 0.750 176.441 175.800 -0.181 0.000 1.076 87 F CA -2.153 55.703 58.000 -0.240 0.000 0.928 87 F CB 0.982 39.754 39.000 -0.379 0.000 1.189 87 F HN -0.316 nan 8.300 nan 0.000 0.465 88 I N 4.519 125.132 120.570 0.072 0.000 2.440 88 I HA 0.309 4.482 4.170 0.005 0.000 0.294 88 I C -2.056 174.150 176.117 0.149 0.000 0.995 88 I CA -2.673 58.623 61.300 -0.008 0.000 1.306 88 I CB 0.987 38.846 38.000 -0.234 0.000 1.407 88 I HN 0.284 nan 8.210 nan 0.000 0.501 89 P HA 0.266 nan 4.420 nan 0.000 0.277 89 P C 0.692 177.996 177.300 0.007 0.000 1.271 89 P CA -0.567 62.561 63.100 0.048 0.000 0.795 89 P CB 1.180 32.902 31.700 0.036 0.000 1.101 90 R N 0.620 121.128 120.500 0.013 0.000 2.103 90 R HA -0.180 4.163 4.340 0.005 0.000 0.242 90 R C 2.143 178.434 176.300 -0.016 0.000 1.142 90 R CA 1.990 58.093 56.100 0.006 0.000 0.960 90 R CB -0.322 29.997 30.300 0.032 0.000 0.858 90 R HN 0.544 nan 8.270 nan 0.000 0.439 91 E N 0.096 120.291 120.200 -0.008 0.000 2.118 91 E HA -0.200 4.153 4.350 0.005 0.000 0.195 91 E C 1.716 178.283 176.600 -0.056 0.000 0.992 91 E CA 1.400 57.796 56.400 -0.007 0.000 0.804 91 E CB -0.313 29.397 29.700 0.016 0.000 0.741 91 E HN 0.450 nan 8.360 nan 0.000 0.458 92 A N 1.956 124.706 122.820 -0.117 0.000 1.854 92 A HA 0.057 4.380 4.320 0.005 0.000 0.214 92 A C 2.618 179.900 177.584 -0.503 0.000 1.192 92 A CA 1.647 53.435 52.037 -0.416 0.000 0.611 92 A CB -1.265 17.549 19.000 -0.310 0.000 0.832 92 A HN 0.403 nan 8.150 nan 0.000 0.442 93 G N -0.439 108.230 108.800 -0.217 0.000 2.442 93 G HA2 -0.214 3.749 3.960 0.005 0.000 0.219 93 G HA3 -0.214 3.749 3.960 0.005 0.000 0.219 93 G C 1.424 176.245 174.900 -0.130 0.000 1.141 93 G CA 1.060 46.051 45.100 -0.182 0.000 0.763 93 G HN 0.657 nan 8.290 nan 0.000 0.554 94 E N 0.388 120.534 120.200 -0.090 0.000 2.072 94 E HA 0.003 4.356 4.350 0.005 0.000 0.191 94 E C 2.909 179.491 176.600 -0.030 0.000 0.985 94 E CA 0.749 57.125 56.400 -0.040 0.000 0.801 94 E CB -0.156 29.537 29.700 -0.011 0.000 0.750 94 E HN 0.409 nan 8.360 nan 0.000 0.452 95 A N 0.804 123.598 122.820 -0.043 0.000 2.015 95 A HA -0.140 4.183 4.320 0.005 0.000 0.219 95 A C 0.826 178.440 177.584 0.050 0.000 1.163 95 A CA 0.388 52.452 52.037 0.045 0.000 0.646 95 A CB -0.457 18.648 19.000 0.175 0.000 0.806 95 A HN 0.311 nan 8.150 nan 0.000 0.448 96 Y N 2.350 122.495 120.300 -0.258 0.000 2.650 96 Y HA 0.231 4.784 4.550 0.005 0.000 0.342 96 Y C 0.299 176.102 175.900 -0.160 0.000 1.110 96 Y CA -0.401 57.547 58.100 -0.254 0.000 1.438 96 Y CB 0.447 38.651 38.460 -0.426 0.000 1.181 96 Y HN 0.435 nan 8.280 nan 0.000 0.526 97 D N 4.309 124.398 120.400 -0.518 0.000 2.620 97 D HA 0.026 4.669 4.640 0.005 0.000 0.260 97 D C -0.546 175.635 176.300 -0.199 0.000 1.367 97 D CA -0.317 53.525 54.000 -0.263 0.000 0.805 97 D CB -0.727 40.052 40.800 -0.035 0.000 1.096 97 D HN 0.129 nan 8.370 nan 0.000 0.488 98 F N 1.210 120.770 119.950 -0.651 0.000 2.539 98 F HA 0.317 4.848 4.527 0.007 0.000 0.340 98 F C 1.220 176.874 175.800 -0.244 0.000 1.185 98 F CA -0.891 56.887 58.000 -0.370 0.000 1.333 98 F CB 0.376 39.148 39.000 -0.380 0.000 1.152 98 F HN -0.110 nan 8.300 nan 0.000 0.602 99 I N 3.636 124.218 120.570 0.020 0.000 2.433 99 I HA 0.218 4.391 4.170 0.005 0.000 0.292 99 I C -1.900 174.201 176.117 -0.026 0.000 1.001 99 I CA -1.725 59.497 61.300 -0.129 0.000 1.119 99 I CB 2.458 40.214 38.000 -0.407 0.000 1.289 99 I HN 0.320 nan 8.210 nan 0.000 0.438 100 P HA 0.085 nan 4.420 nan 0.000 0.255 100 P C 0.989 178.418 177.300 0.216 0.000 1.248 100 P CA 0.325 63.471 63.100 0.077 0.000 0.807 100 P CB 0.210 31.993 31.700 0.139 0.000 1.150 101 T N -0.980 113.708 114.554 0.224 0.000 3.007 101 T HA -0.086 4.267 4.350 0.005 0.000 0.270 101 T C 1.618 176.369 174.700 0.085 0.000 1.107 101 T CA 1.678 63.897 62.100 0.198 0.000 1.118 101 T CB -0.529 68.528 68.868 0.316 0.000 0.889 101 T HN 0.253 nan 8.240 nan 0.000 0.506 102 S N -0.065 115.679 115.700 0.073 0.000 2.605 102 S HA 0.356 4.829 4.470 0.005 0.000 0.217 102 S C 0.403 175.020 174.600 0.029 0.000 0.958 102 S CA -0.465 57.742 58.200 0.013 0.000 0.919 102 S CB -0.403 62.749 63.200 -0.080 0.000 0.780 102 S HN 0.325 nan 8.310 nan 0.000 0.507 103 M N 2.038 121.698 119.600 0.099 0.000 2.508 103 M HA 0.491 4.974 4.480 0.005 0.000 0.327 103 M C -1.017 175.399 176.300 0.193 0.000 1.160 103 M CA -0.662 54.705 55.300 0.111 0.000 0.980 103 M CB 1.502 34.153 32.600 0.084 0.000 1.693 103 M HN 0.020 nan 8.290 nan 0.000 0.452 104 D N 2.152 122.619 120.400 0.112 0.000 2.277 104 D HA 0.435 5.078 4.640 0.005 0.000 0.250 104 D C -2.432 173.804 176.300 -0.105 0.000 1.032 104 D CA -1.245 52.788 54.000 0.055 0.000 0.947 104 D CB 0.919 41.772 40.800 0.088 0.000 1.159 104 D HN 0.160 nan 8.370 nan 0.000 0.460 105 P HA 0.053 nan 4.420 nan 0.000 0.268 105 P C -1.687 175.499 177.300 -0.189 0.000 1.208 105 P CA -0.738 62.123 63.100 -0.398 0.000 0.777 105 P CB 0.197 31.396 31.700 -0.835 0.000 0.875 106 P HA -0.106 nan 4.420 nan 0.000 0.224 106 P C 1.214 178.489 177.300 -0.043 0.000 1.157 106 P CA 1.110 64.171 63.100 -0.067 0.000 0.799 106 P CB 0.005 31.695 31.700 -0.017 0.000 0.809 107 E N 0.803 121.004 120.200 0.003 0.000 2.153 107 E HA -0.240 4.113 4.350 0.005 0.000 0.194 107 E C 2.195 178.881 176.600 0.145 0.000 0.988 107 E CA 0.724 57.166 56.400 0.070 0.000 0.811 107 E CB -0.465 29.301 29.700 0.109 0.000 0.746 107 E HN 0.156 nan 8.360 nan 0.000 0.466 108 Q N 0.915 120.765 119.800 0.084 0.000 2.135 108 Q HA -0.210 4.133 4.340 0.005 0.000 0.204 108 Q C 2.197 178.264 176.000 0.113 0.000 0.981 108 Q CA 1.424 57.299 55.803 0.120 0.000 0.856 108 Q CB -0.040 28.660 28.738 -0.062 0.000 0.902 108 Q HN 0.346 nan 8.270 nan 0.000 0.425 109 R N 0.243 120.731 120.500 -0.020 0.000 2.092 109 R HA -0.163 4.180 4.340 0.005 0.000 0.231 109 R C 2.493 178.756 176.300 -0.061 0.000 1.119 109 R CA 1.645 57.708 56.100 -0.062 0.000 0.970 109 R CB -0.267 29.977 30.300 -0.093 0.000 0.864 109 R HN 0.562 nan 8.270 nan 0.000 0.440 110 Q N -0.332 119.389 119.800 -0.131 0.000 2.226 110 Q HA -0.142 4.201 4.340 0.005 0.000 0.204 110 Q C 1.309 177.122 176.000 -0.312 0.000 0.975 110 Q CA 1.433 57.077 55.803 -0.265 0.000 0.866 110 Q CB -0.297 28.195 28.738 -0.410 0.000 0.915 110 Q HN 0.294 nan 8.270 nan 0.000 0.440 111 F N 1.099 121.031 119.950 -0.029 0.000 2.456 111 F HA 0.147 4.678 4.527 0.006 0.000 0.298 111 F C 2.297 178.087 175.800 -0.016 0.000 1.104 111 F CA 0.424 58.414 58.000 -0.016 0.000 1.435 111 F CB 0.003 39.001 39.000 -0.003 0.000 1.078 111 F HN -0.047 nan 8.300 nan 0.000 0.546 112 R N 0.279 120.847 120.500 0.114 0.000 2.096 112 R HA -0.125 4.218 4.340 0.005 0.000 0.235 112 R C 2.464 178.784 176.300 0.033 0.000 1.127 112 R CA 1.198 57.332 56.100 0.057 0.000 0.968 112 R CB -0.720 29.583 30.300 0.006 0.000 0.861 112 R HN 0.278 nan 8.270 nan 0.000 0.440 113 A N 1.192 124.015 122.820 0.004 0.000 1.933 113 A HA -0.163 4.160 4.320 0.005 0.000 0.218 113 A C 2.064 179.653 177.584 0.007 0.000 1.175 113 A CA 1.083 53.116 52.037 -0.007 0.000 0.628 113 A CB -0.418 18.562 19.000 -0.032 0.000 0.814 113 A HN 0.231 nan 8.150 nan 0.000 0.444 114 L N -0.279 120.957 121.223 0.021 0.000 2.056 114 L HA -0.020 4.323 4.340 0.005 0.000 0.207 114 L C 2.666 179.565 176.870 0.049 0.000 1.078 114 L CA 2.167 57.029 54.840 0.036 0.000 0.749 114 L CB -0.832 41.264 42.059 0.062 0.000 0.901 114 L HN 0.330 nan 8.230 nan 0.000 0.433 115 A N -0.614 122.248 122.820 0.069 0.000 1.933 115 A HA -0.224 4.099 4.320 0.005 0.000 0.218 115 A C 2.118 179.729 177.584 0.046 0.000 1.175 115 A CA 1.744 53.818 52.037 0.063 0.000 0.628 115 A CB -0.823 18.221 19.000 0.073 0.000 0.814 115 A HN 0.574 nan 8.150 nan 0.000 0.444 116 N N -0.030 118.692 118.700 0.037 0.000 2.205 116 N HA -0.156 4.587 4.740 0.005 0.000 0.186 116 N C 1.807 177.330 175.510 0.022 0.000 1.015 116 N CA 1.327 54.395 53.050 0.030 0.000 0.862 116 N CB -0.377 38.123 38.487 0.022 0.000 0.986 116 N HN 0.639 nan 8.380 nan 0.000 0.429 117 Q N -0.319 119.490 119.800 0.016 0.000 2.291 117 Q HA -0.072 4.271 4.340 0.005 0.000 0.206 117 Q C 1.702 177.706 176.000 0.007 0.000 0.976 117 Q CA 1.213 57.020 55.803 0.007 0.000 0.875 117 Q CB 0.264 29.005 28.738 0.004 0.000 0.927 117 Q HN 0.430 nan 8.270 nan 0.000 0.450 118 V N -3.715 116.209 119.914 0.017 0.000 3.523 118 V HA 0.086 4.209 4.120 0.005 0.000 0.255 118 V C 1.474 177.581 176.094 0.021 0.000 1.226 118 V CA 0.479 62.786 62.300 0.011 0.000 1.092 118 V CB 0.648 32.479 31.823 0.012 0.000 0.817 118 V HN 0.178 nan 8.190 nan 0.000 0.458 119 V N -2.164 117.772 119.914 0.038 0.000 3.398 119 V HA 0.719 4.842 4.120 0.005 0.000 0.298 119 V C 1.044 177.169 176.094 0.052 0.000 1.496 119 V CA 0.326 62.656 62.300 0.049 0.000 1.044 119 V CB -0.477 31.388 31.823 0.070 0.000 0.880 119 V HN 0.444 nan 8.190 nan 0.000 0.443 120 G N -0.208 108.622 108.800 0.051 0.000 2.588 120 G HA2 0.354 4.317 3.960 0.005 0.000 0.278 120 G HA3 0.354 4.317 3.960 0.005 0.000 0.278 120 G C 0.498 175.427 174.900 0.049 0.000 1.307 120 G CA 0.114 45.261 45.100 0.077 0.000 1.016 120 G HN 0.149 nan 8.290 nan 0.000 0.503 121 M N 0.616 120.214 119.600 -0.002 0.000 2.082 121 M HA -0.027 4.456 4.480 0.005 0.000 0.258 121 M C -0.216 176.056 176.300 -0.046 0.000 1.069 121 M CA 1.928 57.176 55.300 -0.086 0.000 1.102 121 M CB -0.963 31.483 32.600 -0.256 0.000 1.336 121 M HN 0.317 nan 8.290 nan 0.000 0.404 122 P HA -0.169 nan 4.420 nan 0.000 0.216 122 P C 1.729 179.020 177.300 -0.015 0.000 1.154 122 P CA 1.494 64.577 63.100 -0.027 0.000 0.865 122 P CB -0.205 31.481 31.700 -0.024 0.000 0.789 123 V N -0.755 119.155 119.914 -0.007 0.000 2.453 123 V HA -0.165 3.958 4.120 0.005 0.000 0.247 123 V C 2.432 178.526 176.094 0.000 0.000 1.048 123 V CA 1.506 63.803 62.300 -0.005 0.000 1.049 123 V CB -1.107 30.714 31.823 -0.002 0.000 0.672 123 V HN -0.040 nan 8.190 nan 0.000 0.457 124 V N 0.352 120.272 119.914 0.010 0.000 2.469 124 V HA -0.263 3.860 4.120 0.005 0.000 0.251 124 V C 2.219 178.320 176.094 0.013 0.000 1.064 124 V CA 2.032 64.343 62.300 0.019 0.000 1.066 124 V CB -0.744 31.102 31.823 0.039 0.000 0.667 124 V HN 0.571 nan 8.190 nan 0.000 0.461 125 D N 0.678 121.079 120.400 0.001 0.000 2.117 125 D HA -0.176 4.467 4.640 0.005 0.000 0.198 125 D C 2.153 178.453 176.300 0.000 0.000 0.982 125 D CA 1.577 55.577 54.000 -0.000 0.000 0.828 125 D CB -0.311 40.483 40.800 -0.010 0.000 0.967 125 D HN 0.632 nan 8.370 nan 0.000 0.464 126 K N 0.453 120.851 120.400 -0.004 0.000 2.362 126 K HA -0.098 4.224 4.320 0.005 0.000 0.202 126 K C 1.568 178.166 176.600 -0.003 0.000 1.045 126 K CA 1.199 57.482 56.287 -0.007 0.000 0.936 126 K CB -0.064 32.428 32.500 -0.014 0.000 0.747 126 K HN 0.195 nan 8.250 nan 0.000 0.467 127 L N -0.792 120.432 121.223 0.003 0.000 2.993 127 L HA 0.171 4.514 4.340 0.005 0.000 0.264 127 L C 1.841 178.725 176.870 0.024 0.000 1.154 127 L CA -0.099 54.744 54.840 0.005 0.000 0.972 127 L CB 0.272 42.329 42.059 -0.004 0.000 1.373 127 L HN 0.095 nan 8.230 nan 0.000 0.564 128 E N 1.413 121.631 120.200 0.031 0.000 2.070 128 E HA -0.242 4.111 4.350 0.005 0.000 0.197 128 E C 1.713 178.348 176.600 0.059 0.000 1.004 128 E CA 1.858 58.288 56.400 0.050 0.000 0.805 128 E CB 0.048 29.774 29.700 0.043 0.000 0.744 128 E HN 0.300 nan 8.360 nan 0.000 0.451 129 N N 0.151 118.877 118.700 0.043 0.000 2.104 129 N HA -0.146 4.597 4.740 0.005 0.000 0.190 129 N C 1.846 177.390 175.510 0.056 0.000 1.024 129 N CA 1.368 54.445 53.050 0.045 0.000 0.853 129 N CB -0.297 38.208 38.487 0.030 0.000 1.008 129 N HN 0.191 nan 8.380 nan 0.000 0.424 130 R N 0.253 120.782 120.500 0.049 0.000 2.090 130 R HA 0.124 4.467 4.340 0.005 0.000 0.228 130 R C 2.264 178.619 176.300 0.092 0.000 1.110 130 R CA 0.593 56.725 56.100 0.053 0.000 0.973 130 R CB -0.195 30.120 30.300 0.025 0.000 0.869 130 R HN 0.239 nan 8.270 nan 0.000 0.440 131 I N 0.538 121.170 120.570 0.103 0.000 2.142 131 I HA -0.327 3.846 4.170 0.005 0.000 0.240 131 I C 2.629 178.924 176.117 0.297 0.000 1.078 131 I CA 1.359 62.776 61.300 0.194 0.000 1.343 131 I CB -0.282 37.812 38.000 0.156 0.000 1.046 131 I HN 0.153 nan 8.210 nan 0.000 0.405 132 Q N 1.305 121.218 119.800 0.187 0.000 2.061 132 Q HA -0.295 4.048 4.340 0.005 0.000 0.204 132 Q C 2.074 178.149 176.000 0.126 0.000 0.984 132 Q CA 2.240 58.132 55.803 0.147 0.000 0.846 132 Q CB -0.293 28.503 28.738 0.096 0.000 0.902 132 Q HN 0.485 nan 8.270 nan 0.000 0.421 133 E N -0.807 119.458 120.200 0.108 0.000 2.085 133 E HA -0.218 4.135 4.350 0.005 0.000 0.194 133 E C 1.856 178.519 176.600 0.104 0.000 0.994 133 E CA 1.303 57.754 56.400 0.085 0.000 0.801 133 E CB -0.201 29.537 29.700 0.064 0.000 0.743 133 E HN 0.417 nan 8.360 nan 0.000 0.453 134 L N 0.825 122.142 121.223 0.158 0.000 2.072 134 L HA -0.005 4.338 4.340 0.005 0.000 0.205 134 L C 2.298 179.281 176.870 0.187 0.000 1.079 134 L CA 2.045 56.997 54.840 0.187 0.000 0.752 134 L CB -0.775 41.430 42.059 0.243 0.000 0.906 134 L HN 0.181 nan 8.230 nan 0.000 0.436 135 A N -1.112 121.814 122.820 0.176 0.000 1.883 135 A HA -0.264 4.059 4.320 0.005 0.000 0.217 135 A C 2.403 180.019 177.584 0.054 0.000 1.186 135 A CA 2.033 54.040 52.037 -0.050 0.000 0.624 135 A CB -1.514 17.367 19.000 -0.199 0.000 0.822 135 A HN 0.617 nan 8.150 nan 0.000 0.444 136 C N -0.119 119.207 119.300 0.043 0.000 2.429 136 C HA -0.082 4.381 4.460 0.005 0.000 0.277 136 C C 3.473 178.473 174.990 0.016 0.000 1.262 136 C CA 1.421 60.446 59.018 0.011 0.000 1.733 136 C CB -1.256 26.491 27.740 0.012 0.000 2.010 136 C HN 0.813 nan 8.230 nan 0.000 0.483 137 S N 1.095 116.821 115.700 0.044 0.000 2.368 137 S HA -0.091 4.382 4.470 0.005 0.000 0.224 137 S C 1.746 176.378 174.600 0.054 0.000 1.029 137 S CA 1.377 59.602 58.200 0.041 0.000 0.988 137 S CB -0.788 62.441 63.200 0.047 0.000 0.838 137 S HN 0.620 nan 8.310 nan 0.000 0.462 138 L N 0.682 121.961 121.223 0.094 0.000 2.046 138 L HA -0.029 4.314 4.340 0.005 0.000 0.208 138 L C 2.654 179.600 176.870 0.127 0.000 1.077 138 L CA 1.435 56.357 54.840 0.137 0.000 0.747 138 L CB -0.582 41.598 42.059 0.202 0.000 0.896 138 L HN 0.328 nan 8.230 nan 0.000 0.432 139 I N -0.581 120.032 120.570 0.072 0.000 2.286 139 I HA -0.229 3.944 4.170 0.005 0.000 0.245 139 I C 2.602 178.610 176.117 -0.181 0.000 1.104 139 I CA 0.858 62.073 61.300 -0.142 0.000 1.397 139 I CB -0.209 37.620 38.000 -0.284 0.000 1.072 139 I HN 0.221 nan 8.210 nan 0.000 0.417 140 E N 1.364 121.501 120.200 -0.104 0.000 2.118 140 E HA -0.231 4.122 4.350 0.005 0.000 0.195 140 E C 2.225 178.807 176.600 -0.030 0.000 0.992 140 E CA 1.973 58.325 56.400 -0.080 0.000 0.804 140 E CB -0.255 29.417 29.700 -0.047 0.000 0.741 140 E HN 0.489 nan 8.360 nan 0.000 0.458 141 S N -0.368 115.335 115.700 0.004 0.000 2.399 141 S HA -0.124 4.349 4.470 0.005 0.000 0.231 141 S C 2.085 176.720 174.600 0.059 0.000 1.022 141 S CA 1.203 59.422 58.200 0.033 0.000 0.983 141 S CB -0.516 62.711 63.200 0.045 0.000 0.803 141 S HN 0.353 nan 8.310 nan 0.000 0.480 142 L N 0.792 122.059 121.223 0.073 0.000 2.131 142 L HA 0.115 4.458 4.340 0.005 0.000 0.206 142 L C 3.053 180.082 176.870 0.265 0.000 1.087 142 L CA 0.992 55.936 54.840 0.173 0.000 0.767 142 L CB -0.554 41.639 42.059 0.223 0.000 0.917 142 L HN 0.317 nan 8.230 nan 0.000 0.441 143 R N 0.916 121.471 120.500 0.091 0.000 2.133 143 R HA -0.198 4.145 4.340 0.005 0.000 0.245 143 R C -0.578 175.914 176.300 0.320 0.000 1.137 143 R CA 2.315 58.482 56.100 0.112 0.000 0.947 143 R CB -1.293 28.941 30.300 -0.110 0.000 0.865 143 R HN 0.258 nan 8.270 nan 0.000 0.437 144 P HA -0.078 nan 4.420 nan 0.000 0.233 144 P C 0.443 177.779 177.300 0.060 0.000 1.167 144 P CA 1.160 64.325 63.100 0.109 0.000 0.770 144 P CB -0.034 31.697 31.700 0.051 0.000 0.837 145 Q N -0.582 119.249 119.800 0.052 0.000 2.230 145 Q HA 0.080 4.423 4.340 0.005 0.000 0.202 145 Q C 1.560 177.369 176.000 -0.318 0.000 0.963 145 Q CA 0.906 56.657 55.803 -0.086 0.000 0.866 145 Q CB -0.519 28.184 28.738 -0.058 0.000 0.931 145 Q HN 0.257 nan 8.270 nan 0.000 0.452 146 G N 1.508 109.936 108.800 -0.620 0.000 2.155 146 G HA2 -0.318 3.645 3.960 0.005 0.000 0.257 146 G HA3 -0.318 3.645 3.960 0.005 0.000 0.257 146 G C -0.103 173.843 174.900 -1.591 0.000 0.983 146 G CA 0.820 45.102 45.100 -1.364 0.000 0.676 146 G HN 0.463 nan 8.290 nan 0.000 0.528 147 Q N -1.864 117.055 119.800 -1.468 0.000 2.647 147 Q HA 0.623 4.966 4.340 0.005 0.000 0.283 147 Q C -0.385 175.437 176.000 -0.296 0.000 0.943 147 Q CA -0.753 54.548 55.803 -0.838 0.000 0.813 147 Q CB 1.427 29.942 28.738 -0.372 0.000 1.477 147 Q HN 1.431 nan 8.270 nan 0.000 0.393 148 C N -0.895 118.447 119.300 0.071 0.000 3.306 148 C HA 0.654 5.117 4.460 0.005 0.000 0.335 148 C C -1.500 173.620 174.990 0.216 0.000 1.382 148 C CA -0.867 58.290 59.018 0.231 0.000 1.254 148 C CB 0.904 28.929 27.740 0.475 0.000 1.555 148 C HN 1.028 nan 8.230 nan 0.000 0.463 149 N N 0.770 119.575 118.700 0.175 0.000 2.678 149 N HA 0.363 5.106 4.740 0.005 0.000 0.231 149 N C 0.160 175.778 175.510 0.180 0.000 1.038 149 N CA -0.484 52.655 53.050 0.149 0.000 0.932 149 N CB 0.567 39.106 38.487 0.086 0.000 1.176 149 N HN 0.633 nan 8.380 nan 0.000 0.511 150 F N 2.160 122.157 119.950 0.079 0.000 2.161 150 F HA -0.250 4.280 4.527 0.005 0.000 0.300 150 F C 2.562 178.391 175.800 0.048 0.000 1.089 150 F CA 1.673 59.706 58.000 0.054 0.000 1.282 150 F CB -0.218 38.739 39.000 -0.071 0.000 1.010 150 F HN 0.424 nan 8.300 nan 0.000 0.485 151 T N -2.178 112.413 114.554 0.061 0.000 2.708 151 T HA -0.278 4.075 4.350 0.005 0.000 0.266 151 T C 1.882 176.525 174.700 -0.095 0.000 1.037 151 T CA 1.610 63.686 62.100 -0.040 0.000 1.146 151 T CB -0.727 68.143 68.868 0.003 0.000 0.865 151 T HN 0.603 nan 8.240 nan 0.000 0.435 152 E N 0.700 120.875 120.200 -0.042 0.000 2.230 152 E HA -0.101 4.252 4.350 0.005 0.000 0.192 152 E C 1.211 177.787 176.600 -0.040 0.000 0.987 152 E CA 0.852 57.232 56.400 -0.033 0.000 0.841 152 E CB 0.021 29.721 29.700 -0.000 0.000 0.783 152 E HN 0.434 nan 8.360 nan 0.000 0.481 153 D N -1.056 119.325 120.400 -0.031 0.000 2.346 153 D HA 0.000 4.643 4.640 0.005 0.000 0.206 153 D C 0.588 176.898 176.300 0.017 0.000 1.001 153 D CA 0.634 54.649 54.000 0.024 0.000 0.871 153 D CB 0.417 41.286 40.800 0.115 0.000 0.943 153 D HN 0.292 nan 8.370 nan 0.000 0.518 154 Y N -0.340 119.763 120.300 -0.328 0.000 3.006 154 Y HA 0.318 4.871 4.550 0.005 0.000 0.236 154 Y C 1.934 177.595 175.900 -0.399 0.000 1.088 154 Y CA 0.570 58.439 58.100 -0.385 0.000 1.307 154 Y CB -0.175 37.948 38.460 -0.562 0.000 1.445 154 Y HN -0.150 nan 8.280 nan 0.000 0.433 155 A N 0.930 123.417 122.820 -0.556 0.000 1.940 155 A HA -0.181 4.142 4.320 0.005 0.000 0.219 155 A C 1.784 179.284 177.584 -0.140 0.000 1.176 155 A CA 2.306 54.189 52.037 -0.256 0.000 0.631 155 A CB -0.593 18.294 19.000 -0.188 0.000 0.814 155 A HN 0.684 nan 8.150 nan 0.000 0.446 156 E N -0.646 119.461 120.200 -0.154 0.000 2.008 156 E HA -0.094 4.259 4.350 0.005 0.000 0.191 156 E C -0.575 175.960 176.600 -0.108 0.000 0.986 156 E CA 1.003 57.342 56.400 -0.103 0.000 0.807 156 E CB -0.691 28.963 29.700 -0.077 0.000 0.766 156 E HN 0.483 nan 8.360 nan 0.000 0.450 157 P HA -0.176 nan 4.420 nan 0.000 0.218 157 P C 1.272 178.514 177.300 -0.098 0.000 1.149 157 P CA 1.080 64.126 63.100 -0.089 0.000 0.817 157 P CB -0.038 31.621 31.700 -0.067 0.000 0.785 158 F N 2.851 122.567 119.950 -0.389 0.000 2.039 158 F HA -0.007 4.523 4.527 0.005 0.000 0.294 158 F C -0.929 174.760 175.800 -0.185 0.000 1.130 158 F CA 1.452 59.209 58.000 -0.405 0.000 1.189 158 F CB -1.935 36.531 39.000 -0.890 0.000 0.983 158 F HN -0.047 nan 8.300 nan 0.000 0.471 159 P HA -0.095 nan 4.420 nan 0.000 0.219 159 P C 2.071 179.261 177.300 -0.183 0.000 1.150 159 P CA 1.827 64.693 63.100 -0.391 0.000 0.814 159 P CB -0.129 31.467 31.700 -0.174 0.000 0.787 160 I N -0.735 119.767 120.570 -0.112 0.000 2.286 160 I HA -0.176 3.997 4.170 0.005 0.000 0.245 160 I C 2.505 178.629 176.117 0.011 0.000 1.104 160 I CA 1.288 62.575 61.300 -0.023 0.000 1.397 160 I CB -0.384 37.597 38.000 -0.031 0.000 1.072 160 I HN -0.157 nan 8.210 nan 0.000 0.417 161 R N 0.674 121.148 120.500 -0.044 0.000 2.096 161 R HA -0.093 4.250 4.340 0.005 0.000 0.235 161 R C 2.293 178.563 176.300 -0.050 0.000 1.127 161 R CA 1.246 57.328 56.100 -0.030 0.000 0.968 161 R CB -0.329 29.956 30.300 -0.025 0.000 0.861 161 R HN 0.337 nan 8.270 nan 0.000 0.440 162 I N -0.044 120.459 120.570 -0.112 0.000 2.226 162 I HA -0.297 3.876 4.170 0.005 0.000 0.245 162 I C 2.157 178.238 176.117 -0.060 0.000 1.100 162 I CA 1.297 62.527 61.300 -0.118 0.000 1.374 162 I CB -0.251 37.609 38.000 -0.234 0.000 1.057 162 I HN 0.080 nan 8.210 nan 0.000 0.413 163 F N 1.121 120.997 119.950 -0.124 0.000 2.146 163 F HA -0.233 4.298 4.527 0.006 0.000 0.298 163 F C 2.478 178.247 175.800 -0.053 0.000 1.096 163 F CA 1.561 59.511 58.000 -0.083 0.000 1.275 163 F CB -0.106 38.846 39.000 -0.080 0.000 1.008 163 F HN -0.079 nan 8.300 nan 0.000 0.480 164 M N -0.302 119.280 119.600 -0.030 0.000 2.159 164 M HA -0.137 4.346 4.480 0.005 0.000 0.263 164 M C 2.283 178.489 176.300 -0.157 0.000 1.063 164 M CA 1.194 56.445 55.300 -0.081 0.000 1.110 164 M CB -1.523 31.097 32.600 0.033 0.000 1.374 164 M HN 0.373 nan 8.290 nan 0.000 0.411 165 L N 0.897 122.044 121.223 -0.127 0.000 1.989 165 L HA -0.160 4.183 4.340 0.005 0.000 0.211 165 L C 2.348 179.117 176.870 -0.168 0.000 1.071 165 L CA 1.585 56.356 54.840 -0.114 0.000 0.749 165 L CB -0.985 41.027 42.059 -0.079 0.000 0.890 165 L HN 0.271 nan 8.230 nan 0.000 0.431 166 L N -0.470 120.609 121.223 -0.239 0.000 2.043 166 L HA -0.206 4.137 4.340 0.005 0.000 0.212 166 L C 2.166 178.834 176.870 -0.338 0.000 1.075 166 L CA 1.827 56.501 54.840 -0.277 0.000 0.752 166 L CB -0.383 41.481 42.059 -0.326 0.000 0.891 166 L HN 0.387 nan 8.230 nan 0.000 0.432 167 A N -0.985 121.532 122.820 -0.506 0.000 2.275 167 A HA 0.289 4.612 4.320 0.005 0.000 0.212 167 A C 1.500 178.971 177.584 -0.188 0.000 1.201 167 A CA 0.529 52.320 52.037 -0.410 0.000 0.843 167 A CB -0.469 18.150 19.000 -0.636 0.000 0.873 167 A HN 0.710 nan 8.150 nan 0.000 0.492 168 G N -0.427 108.282 108.800 -0.152 0.000 2.273 168 G HA2 -0.221 3.742 3.960 0.005 0.000 0.280 168 G HA3 -0.221 3.742 3.960 0.005 0.000 0.280 168 G C -0.102 174.778 174.900 -0.032 0.000 1.047 168 G CA 0.640 45.695 45.100 -0.076 0.000 0.869 168 G HN 0.482 nan 8.290 nan 0.000 0.502 169 L N 0.057 121.268 121.223 -0.020 0.000 2.334 169 L HA 0.523 4.866 4.340 0.005 0.000 0.276 169 L C -1.897 175.009 176.870 0.060 0.000 1.014 169 L CA -2.566 52.312 54.840 0.063 0.000 0.815 169 L CB 1.908 44.051 42.059 0.139 0.000 1.268 169 L HN -0.112 nan 8.230 nan 0.000 0.428 170 P HA 0.101 nan 4.420 nan 0.000 0.271 170 P C 0.041 177.380 177.300 0.065 0.000 1.216 170 P CA -0.203 62.934 63.100 0.062 0.000 0.771 170 P CB 0.688 32.428 31.700 0.067 0.000 0.864 171 E N 1.842 122.067 120.200 0.042 0.000 2.209 171 E HA -0.230 4.123 4.350 0.005 0.000 0.196 171 E C 1.403 178.028 176.600 0.042 0.000 0.993 171 E CA 1.102 57.525 56.400 0.037 0.000 0.819 171 E CB 0.049 29.762 29.700 0.023 0.000 0.745 171 E HN 0.680 nan 8.360 nan 0.000 0.477 172 E N 0.801 121.029 120.200 0.045 0.000 2.409 172 E HA -0.174 4.179 4.350 0.005 0.000 0.198 172 E C 0.722 177.360 176.600 0.064 0.000 1.024 172 E CA 0.873 57.300 56.400 0.045 0.000 0.861 172 E CB 0.068 29.791 29.700 0.038 0.000 0.788 172 E HN 0.113 nan 8.360 nan 0.000 0.521 173 D N 0.794 121.246 120.400 0.087 0.000 2.355 173 D HA 0.076 4.719 4.640 0.005 0.000 0.218 173 D C 1.710 178.048 176.300 0.062 0.000 1.004 173 D CA 0.203 54.270 54.000 0.111 0.000 0.880 173 D CB 0.038 40.953 40.800 0.191 0.000 0.911 173 D HN 0.306 nan 8.370 nan 0.000 0.528 174 I N 1.410 122.007 120.570 0.044 0.000 2.163 174 I HA -0.216 3.957 4.170 0.005 0.000 0.243 174 I C -0.586 175.543 176.117 0.021 0.000 1.085 174 I CA 1.234 62.545 61.300 0.019 0.000 1.347 174 I CB -1.233 36.777 38.000 0.016 0.000 1.044 174 I HN 0.007 nan 8.210 nan 0.000 0.408 175 P HA -0.213 nan 4.420 nan 0.000 0.215 175 P C 1.464 178.819 177.300 0.092 0.000 1.153 175 P CA 1.652 64.784 63.100 0.054 0.000 0.853 175 P CB -0.079 31.650 31.700 0.049 0.000 0.788 176 H N -0.457 118.615 119.070 0.004 0.000 2.326 176 H HA -0.035 4.524 4.556 0.005 0.000 0.301 176 H C 1.812 177.146 175.328 0.011 0.000 1.081 176 H CA 1.501 57.561 56.048 0.020 0.000 1.334 176 H CB -0.994 28.768 29.762 0.000 0.000 1.385 176 H HN -0.046 nan 8.280 nan 0.000 0.504 177 L N -0.137 120.987 121.223 -0.165 0.000 2.093 177 L HA -0.119 4.224 4.340 0.005 0.000 0.208 177 L C 2.516 179.263 176.870 -0.205 0.000 1.085 177 L CA 1.487 56.153 54.840 -0.291 0.000 0.755 177 L CB -0.395 41.497 42.059 -0.278 0.000 0.904 177 L HN 0.214 nan 8.230 nan 0.000 0.435 178 K N 0.179 120.512 120.400 -0.111 0.000 2.057 178 K HA -0.253 4.070 4.320 0.005 0.000 0.207 178 K C 2.136 178.682 176.600 -0.090 0.000 1.049 178 K CA 1.589 57.822 56.287 -0.091 0.000 0.931 178 K CB -0.653 31.820 32.500 -0.044 0.000 0.714 178 K HN 0.251 nan 8.250 nan 0.000 0.440 179 Y N 0.820 121.033 120.300 -0.144 0.000 2.128 179 Y HA -0.179 4.374 4.550 0.005 0.000 0.284 179 Y C 1.600 177.394 175.900 -0.176 0.000 1.154 179 Y CA 1.985 60.004 58.100 -0.134 0.000 1.149 179 Y CB -0.291 38.105 38.460 -0.106 0.000 0.976 179 Y HN 0.034 nan 8.280 nan 0.000 0.505 180 L N -0.059 120.917 121.223 -0.412 0.000 2.017 180 L HA -0.226 4.117 4.340 0.005 0.000 0.208 180 L C 2.731 179.345 176.870 -0.426 0.000 1.073 180 L CA 2.039 56.584 54.840 -0.492 0.000 0.745 180 L CB -1.305 40.536 42.059 -0.364 0.000 0.894 180 L HN 0.448 nan 8.230 nan 0.000 0.432 181 T N -3.493 110.875 114.554 -0.311 0.000 2.720 181 T HA -0.214 4.139 4.350 0.005 0.000 0.268 181 T C 1.482 176.036 174.700 -0.243 0.000 1.037 181 T CA 1.580 63.538 62.100 -0.235 0.000 1.144 181 T CB -0.447 68.311 68.868 -0.184 0.000 0.864 181 T HN 0.192 nan 8.240 nan 0.000 0.444 182 D N 1.084 121.326 120.400 -0.262 0.000 2.263 182 D HA -0.046 4.597 4.640 0.005 0.000 0.208 182 D C 2.354 178.495 176.300 -0.265 0.000 0.971 182 D CA 0.677 54.545 54.000 -0.220 0.000 0.867 182 D CB -0.267 40.425 40.800 -0.179 0.000 0.929 182 D HN 0.395 nan 8.370 nan 0.000 0.492 183 Q N -0.558 118.995 119.800 -0.410 0.000 2.369 183 Q HA 0.081 4.424 4.340 0.005 0.000 0.206 183 Q C 1.978 177.801 176.000 -0.296 0.000 0.963 183 Q CA 0.443 56.019 55.803 -0.379 0.000 0.894 183 Q CB -0.119 28.317 28.738 -0.503 0.000 0.965 183 Q HN 0.443 nan 8.270 nan 0.000 0.475 184 M N -0.382 119.021 119.600 -0.328 0.000 2.447 184 M HA -0.044 4.439 4.480 0.005 0.000 0.264 184 M C 1.647 177.877 176.300 -0.116 0.000 1.095 184 M CA 1.499 56.611 55.300 -0.313 0.000 1.125 184 M CB 0.152 32.480 32.600 -0.452 0.000 1.389 184 M HN 0.222 nan 8.290 nan 0.000 0.459 185 T N -2.665 111.818 114.554 -0.118 0.000 3.026 185 T HA 0.209 4.562 4.350 0.005 0.000 0.245 185 T C 1.046 175.791 174.700 0.075 0.000 1.004 185 T CA -0.196 61.865 62.100 -0.066 0.000 1.069 185 T CB 0.234 69.053 68.868 -0.082 0.000 1.005 185 T HN 0.229 nan 8.240 nan 0.000 0.472 186 R N 2.192 122.709 120.500 0.028 0.000 2.655 186 R HA 0.324 4.667 4.340 0.005 0.000 0.261 186 R C -2.992 173.293 176.300 -0.025 0.000 1.624 186 R CA -1.577 54.572 56.100 0.082 0.000 1.655 186 R CB 1.242 31.582 30.300 0.068 0.000 1.356 186 R HN 0.347 nan 8.270 nan 0.000 0.684 187 P HA -0.047 nan 4.420 nan 0.000 0.265 187 P C -0.153 177.088 177.300 -0.099 0.000 1.193 187 P CA 0.243 63.258 63.100 -0.142 0.000 0.765 187 P CB 0.810 32.396 31.700 -0.190 0.000 0.823 188 D N 1.466 121.826 120.400 -0.066 0.000 2.340 188 D HA 0.050 4.693 4.640 0.005 0.000 0.220 188 D C 1.399 177.687 176.300 -0.020 0.000 1.039 188 D CA 0.628 54.617 54.000 -0.018 0.000 0.866 188 D CB -0.435 40.385 40.800 0.033 0.000 0.913 188 D HN 0.617 nan 8.370 nan 0.000 0.523 189 G N 0.009 108.783 108.800 -0.044 0.000 2.213 189 G HA2 -0.351 3.612 3.960 0.005 0.000 0.236 189 G HA3 -0.351 3.612 3.960 0.005 0.000 0.236 189 G C 1.227 176.122 174.900 -0.009 0.000 0.991 189 G CA 0.721 45.799 45.100 -0.037 0.000 0.629 189 G HN 0.690 nan 8.290 nan 0.000 0.517 190 S N -0.801 114.911 115.700 0.020 0.000 2.489 190 S HA 0.521 4.994 4.470 0.005 0.000 0.228 190 S C 0.939 175.567 174.600 0.047 0.000 0.995 190 S CA 1.094 59.322 58.200 0.048 0.000 0.934 190 S CB 0.142 63.398 63.200 0.093 0.000 0.771 190 S HN 0.525 nan 8.310 nan 0.000 0.522 191 M N 2.221 121.833 119.600 0.019 0.000 2.386 191 M HA 0.318 4.801 4.480 0.005 0.000 0.293 191 M C -0.511 175.770 176.300 -0.031 0.000 1.120 191 M CA -0.543 54.757 55.300 0.000 0.000 0.909 191 M CB 2.609 35.200 32.600 -0.015 0.000 1.661 191 M HN 0.280 nan 8.290 nan 0.000 0.452 192 T N -0.966 113.583 114.554 -0.009 0.000 2.766 192 T HA 0.198 4.551 4.350 0.005 0.000 0.295 192 T C 0.845 175.556 174.700 0.017 0.000 1.024 192 T CA -0.355 61.754 62.100 0.014 0.000 1.018 192 T CB 0.697 69.590 68.868 0.042 0.000 1.002 192 T HN 0.584 nan 8.240 nan 0.000 0.532 193 F N 1.444 121.350 119.950 -0.073 0.000 2.091 193 F HA -0.047 4.483 4.527 0.005 0.000 0.299 193 F C 2.649 178.411 175.800 -0.063 0.000 1.103 193 F CA 2.055 60.010 58.000 -0.075 0.000 1.228 193 F CB -0.885 38.086 39.000 -0.048 0.000 0.984 193 F HN 0.753 nan 8.300 nan 0.000 0.477 194 A N -0.062 122.912 122.820 0.256 0.000 1.908 194 A HA -0.249 4.074 4.320 0.005 0.000 0.218 194 A C 2.058 179.653 177.584 0.019 0.000 1.181 194 A CA 2.064 54.195 52.037 0.156 0.000 0.627 194 A CB -0.929 18.151 19.000 0.133 0.000 0.818 194 A HN 0.583 nan 8.150 nan 0.000 0.445 195 E N -0.410 119.791 120.200 0.002 0.000 2.072 195 E HA -0.073 4.280 4.350 0.005 0.000 0.191 195 E C 2.326 178.882 176.600 -0.074 0.000 0.985 195 E CA 0.938 57.330 56.400 -0.014 0.000 0.801 195 E CB -0.282 29.422 29.700 0.006 0.000 0.750 195 E HN 0.628 nan 8.360 nan 0.000 0.452 196 A N 2.018 124.737 122.820 -0.170 0.000 1.898 196 A HA -0.233 4.090 4.320 0.005 0.000 0.216 196 A C 2.097 179.497 177.584 -0.308 0.000 1.181 196 A CA 1.694 53.574 52.037 -0.261 0.000 0.620 196 A CB -0.445 18.317 19.000 -0.397 0.000 0.819 196 A HN 0.128 nan 8.150 nan 0.000 0.442 197 K N 0.177 120.329 120.400 -0.413 0.000 2.032 197 K HA -0.258 4.065 4.320 0.005 0.000 0.209 197 K C 1.932 178.296 176.600 -0.394 0.000 1.048 197 K CA 2.071 58.077 56.287 -0.467 0.000 0.927 197 K CB -0.259 31.986 32.500 -0.425 0.000 0.712 197 K HN 0.426 nan 8.250 nan 0.000 0.441 198 E N 0.608 120.716 120.200 -0.153 0.000 2.110 198 E HA -0.140 4.213 4.350 0.005 0.000 0.193 198 E C 1.723 178.363 176.600 0.066 0.000 0.988 198 E CA 1.456 57.870 56.400 0.022 0.000 0.804 198 E CB -0.241 29.506 29.700 0.077 0.000 0.745 198 E HN 0.432 nan 8.360 nan 0.000 0.458 199 A N 0.598 123.431 122.820 0.021 0.000 1.930 199 A HA -0.081 4.242 4.320 0.005 0.000 0.217 199 A C 2.266 179.921 177.584 0.118 0.000 1.175 199 A CA 1.227 53.318 52.037 0.091 0.000 0.627 199 A CB -0.622 18.427 19.000 0.081 0.000 0.815 199 A HN 0.366 nan 8.150 nan 0.000 0.443 200 L N -1.737 119.487 121.223 0.002 0.000 2.056 200 L HA -0.179 4.164 4.340 0.005 0.000 0.207 200 L C 2.540 179.568 176.870 0.263 0.000 1.078 200 L CA 1.154 56.023 54.840 0.049 0.000 0.749 200 L CB -0.570 41.441 42.059 -0.080 0.000 0.901 200 L HN 0.418 nan 8.230 nan 0.000 0.433 201 Y N -0.072 120.315 120.300 0.145 0.000 2.224 201 Y HA -0.274 4.279 4.550 0.005 0.000 0.289 201 Y C 2.390 178.368 175.900 0.131 0.000 1.146 201 Y CA 1.128 59.309 58.100 0.135 0.000 1.182 201 Y CB -0.892 37.636 38.460 0.114 0.000 0.983 201 Y HN 0.302 nan 8.280 nan 0.000 0.524 202 D N -1.094 119.485 120.400 0.299 0.000 2.149 202 D HA -0.261 4.382 4.640 0.005 0.000 0.198 202 D C 2.151 178.580 176.300 0.215 0.000 0.990 202 D CA 1.172 55.300 54.000 0.212 0.000 0.839 202 D CB -0.375 40.536 40.800 0.185 0.000 0.948 202 D HN 0.352 nan 8.370 nan 0.000 0.460 203 Y N 0.355 120.747 120.300 0.153 0.000 2.163 203 Y HA -0.059 4.494 4.550 0.005 0.000 0.288 203 Y C 1.944 177.911 175.900 0.112 0.000 1.136 203 Y CA 1.457 59.639 58.100 0.136 0.000 1.147 203 Y CB -0.160 38.402 38.460 0.171 0.000 0.987 203 Y HN 0.008 nan 8.280 nan 0.000 0.509 204 L N -0.240 121.153 121.223 0.283 0.000 2.131 204 L HA -0.120 4.223 4.340 0.005 0.000 0.206 204 L C 2.457 179.353 176.870 0.044 0.000 1.087 204 L CA 1.151 56.093 54.840 0.170 0.000 0.767 204 L CB -0.717 41.497 42.059 0.258 0.000 0.917 204 L HN 0.417 nan 8.230 nan 0.000 0.441 205 I N -1.472 119.130 120.570 0.054 0.000 2.118 205 I HA -0.174 3.999 4.170 0.005 0.000 0.241 205 I C -0.666 175.438 176.117 -0.021 0.000 1.070 205 I CA 1.684 62.988 61.300 0.006 0.000 1.327 205 I CB -2.354 35.652 38.000 0.009 0.000 1.034 205 I HN 0.089 nan 8.210 nan 0.000 0.405 206 P HA -0.043 nan 4.420 nan 0.000 0.217 206 P C 2.106 179.365 177.300 -0.069 0.000 1.151 206 P CA 1.591 64.659 63.100 -0.054 0.000 0.828 206 P CB -0.134 31.525 31.700 -0.069 0.000 0.788 207 I N -1.250 119.259 120.570 -0.101 0.000 2.252 207 I HA -0.195 3.978 4.170 0.005 0.000 0.245 207 I C 2.277 178.365 176.117 -0.048 0.000 1.102 207 I CA 1.273 62.516 61.300 -0.095 0.000 1.385 207 I CB -0.522 37.393 38.000 -0.140 0.000 1.064 207 I HN -0.142 nan 8.210 nan 0.000 0.414 208 I N 0.649 121.200 120.570 -0.031 0.000 2.226 208 I HA -0.302 3.871 4.170 0.005 0.000 0.245 208 I C 2.644 178.747 176.117 -0.022 0.000 1.100 208 I CA 1.441 62.730 61.300 -0.019 0.000 1.374 208 I CB -0.348 37.644 38.000 -0.013 0.000 1.057 208 I HN 0.294 nan 8.210 nan 0.000 0.413 209 E N 0.843 121.027 120.200 -0.026 0.000 2.038 209 E HA -0.314 4.039 4.350 0.005 0.000 0.195 209 E C 2.196 178.782 176.600 -0.024 0.000 1.000 209 E CA 1.642 58.028 56.400 -0.023 0.000 0.803 209 E CB -0.020 29.666 29.700 -0.024 0.000 0.750 209 E HN 0.511 nan 8.360 nan 0.000 0.448 210 Q N -0.203 119.579 119.800 -0.030 0.000 2.096 210 Q HA -0.141 4.202 4.340 0.005 0.000 0.204 210 Q C 2.189 178.174 176.000 -0.025 0.000 0.982 210 Q CA 1.674 57.459 55.803 -0.030 0.000 0.850 210 Q CB -0.027 28.688 28.738 -0.038 0.000 0.901 210 Q HN 0.177 nan 8.270 nan 0.000 0.422 211 R N -0.361 120.124 120.500 -0.024 0.000 2.276 211 R HA 0.101 4.444 4.340 0.005 0.000 0.196 211 R C 1.926 178.216 176.300 -0.016 0.000 0.961 211 R CA 0.194 56.282 56.100 -0.020 0.000 1.024 211 R CB 0.214 30.502 30.300 -0.021 0.000 0.940 211 R HN 0.109 nan 8.270 nan 0.000 0.480 212 R N 0.071 120.562 120.500 -0.015 0.000 2.127 212 R HA 0.003 4.346 4.340 0.005 0.000 0.217 212 R C 1.988 178.281 176.300 -0.012 0.000 1.074 212 R CA 0.731 56.824 56.100 -0.012 0.000 0.991 212 R CB 0.157 30.450 30.300 -0.011 0.000 0.895 212 R HN 0.110 nan 8.270 nan 0.000 0.450 213 Q N 0.490 120.282 119.800 -0.014 0.000 2.083 213 Q HA -0.027 4.316 4.340 0.005 0.000 0.198 213 Q C 0.573 176.565 176.000 -0.013 0.000 0.969 213 Q CA 1.143 56.938 55.803 -0.013 0.000 0.838 213 Q CB 0.267 28.997 28.738 -0.014 0.000 0.900 213 Q HN 0.070 nan 8.270 nan 0.000 0.436 214 K N 1.024 121.415 120.400 -0.015 0.000 2.687 214 K HA 0.298 4.621 4.320 0.005 0.000 0.197 214 K C -2.705 173.885 176.600 -0.016 0.000 1.049 214 K CA -1.811 54.467 56.287 -0.015 0.000 1.030 214 K CB 1.340 33.831 32.500 -0.016 0.000 1.261 214 K HN -0.145 nan 8.250 nan 0.000 0.565 215 P HA 0.051 nan 4.420 nan 0.000 0.267 215 P C -0.060 177.230 177.300 -0.017 0.000 1.205 215 P CA 0.007 63.097 63.100 -0.015 0.000 0.765 215 P CB 1.271 32.963 31.700 -0.013 0.000 0.828 216 G N 1.076 109.864 108.800 -0.020 0.000 2.702 216 G HA2 0.426 4.389 3.960 0.005 0.000 0.254 216 G HA3 0.426 4.389 3.960 0.005 0.000 0.254 216 G C 0.499 175.385 174.900 -0.023 0.000 1.380 216 G CA -0.175 44.912 45.100 -0.022 0.000 1.042 216 G HN 0.427 nan 8.290 nan 0.000 0.557 217 T N -1.832 112.706 114.554 -0.027 0.000 3.054 217 T HA 0.172 4.525 4.350 0.005 0.000 0.255 217 T C 0.536 175.213 174.700 -0.038 0.000 1.035 217 T CA 0.392 62.475 62.100 -0.028 0.000 0.941 217 T CB -0.249 68.603 68.868 -0.026 0.000 1.026 217 T HN 0.596 nan 8.240 nan 0.000 0.533 218 D N 1.238 121.611 120.400 -0.045 0.000 2.360 218 D HA 0.275 4.918 4.640 0.005 0.000 0.242 218 D C 1.443 177.704 176.300 -0.064 0.000 1.184 218 D CA 0.000 53.961 54.000 -0.066 0.000 0.930 218 D CB 1.375 42.133 40.800 -0.071 0.000 1.161 218 D HN 0.118 nan 8.370 nan 0.000 0.447 219 A N 1.364 124.129 122.820 -0.093 0.000 1.933 219 A HA -0.144 4.179 4.320 0.005 0.000 0.218 219 A C 2.374 179.936 177.584 -0.037 0.000 1.175 219 A CA 1.040 53.035 52.037 -0.070 0.000 0.628 219 A CB -0.710 18.227 19.000 -0.106 0.000 0.814 219 A HN 0.673 nan 8.150 nan 0.000 0.444 220 I N -0.510 120.035 120.570 -0.040 0.000 2.252 220 I HA -0.204 3.969 4.170 0.005 0.000 0.245 220 I C 2.657 178.769 176.117 -0.009 0.000 1.102 220 I CA 1.370 62.665 61.300 -0.009 0.000 1.385 220 I CB -0.343 37.659 38.000 0.003 0.000 1.064 220 I HN 0.220 nan 8.210 nan 0.000 0.414 221 S N 0.950 116.639 115.700 -0.019 0.000 2.370 221 S HA -0.134 4.339 4.470 0.005 0.000 0.226 221 S C 2.003 176.597 174.600 -0.011 0.000 1.033 221 S CA 1.344 59.535 58.200 -0.016 0.000 1.011 221 S CB -0.311 62.877 63.200 -0.021 0.000 0.852 221 S HN 0.325 nan 8.310 nan 0.000 0.457 222 I N 0.926 121.488 120.570 -0.012 0.000 2.202 222 I HA -0.136 4.037 4.170 0.005 0.000 0.242 222 I C 2.184 178.304 176.117 0.005 0.000 1.091 222 I CA 0.859 62.155 61.300 -0.006 0.000 1.368 222 I CB -0.488 37.506 38.000 -0.010 0.000 1.058 222 I HN 0.138 nan 8.210 nan 0.000 0.410 223 V N 1.113 121.034 119.914 0.011 0.000 2.295 223 V HA -0.298 3.825 4.120 0.005 0.000 0.246 223 V C 2.689 178.797 176.094 0.025 0.000 1.049 223 V CA 2.087 64.403 62.300 0.027 0.000 1.024 223 V CB -1.020 30.823 31.823 0.033 0.000 0.648 223 V HN 0.508 nan 8.190 nan 0.000 0.447 224 A N -0.110 122.718 122.820 0.013 0.000 2.015 224 A HA -0.142 4.181 4.320 0.005 0.000 0.219 224 A C 1.827 179.416 177.584 0.007 0.000 1.163 224 A CA 1.595 53.638 52.037 0.009 0.000 0.646 224 A CB -0.406 18.594 19.000 0.000 0.000 0.806 224 A HN 0.618 nan 8.150 nan 0.000 0.448 225 N N -0.031 118.672 118.700 0.004 0.000 2.203 225 N HA 0.098 4.841 4.740 0.005 0.000 0.207 225 N C 0.750 176.261 175.510 0.002 0.000 1.130 225 N CA 0.531 53.581 53.050 0.001 0.000 0.861 225 N CB 0.492 38.976 38.487 -0.005 0.000 1.005 225 N HN 0.398 nan 8.380 nan 0.000 0.507 226 G N 0.375 109.181 108.800 0.010 0.000 2.606 226 G HA2 0.244 4.207 3.960 0.005 0.000 0.252 226 G HA3 0.244 4.207 3.960 0.005 0.000 0.252 226 G C -0.189 174.712 174.900 0.001 0.000 1.206 226 G CA -0.184 44.921 45.100 0.008 0.000 0.861 226 G HN 0.117 nan 8.290 nan 0.000 0.561 227 Q N -1.477 118.315 119.800 -0.014 0.000 2.306 227 Q HA 0.530 4.873 4.340 0.005 0.000 0.265 227 Q C -0.696 175.265 176.000 -0.065 0.000 1.022 227 Q CA -0.899 54.884 55.803 -0.034 0.000 0.853 227 Q CB 2.676 31.392 28.738 -0.037 0.000 1.327 227 Q HN 0.503 nan 8.270 nan 0.000 0.449 228 V N -0.557 119.291 119.914 -0.110 0.000 2.409 228 V HA 0.366 4.489 4.120 0.005 0.000 0.290 228 V C -0.222 175.749 176.094 -0.205 0.000 1.017 228 V CA -0.907 61.259 62.300 -0.223 0.000 0.841 228 V CB 1.093 32.662 31.823 -0.422 0.000 1.003 228 V HN 0.963 nan 8.190 nan 0.000 0.426 229 N N 3.616 122.208 118.700 -0.179 0.000 2.698 229 N HA -0.252 4.491 4.740 0.005 0.000 0.258 229 N C 1.221 176.674 175.510 -0.095 0.000 0.978 229 N CA 0.706 53.678 53.050 -0.130 0.000 0.777 229 N CB -0.849 37.553 38.487 -0.142 0.000 0.907 229 N HN 1.788 nan 8.380 nan 0.000 0.543 230 G N -0.592 108.161 108.800 -0.079 0.000 2.179 230 G HA2 -0.353 3.610 3.960 0.005 0.000 0.260 230 G HA3 -0.353 3.610 3.960 0.005 0.000 0.260 230 G C 0.101 174.971 174.900 -0.049 0.000 0.977 230 G CA 0.841 45.907 45.100 -0.056 0.000 0.641 230 G HN 0.740 nan 8.290 nan 0.000 0.533 231 R N -0.695 119.770 120.500 -0.059 0.000 2.803 231 R HA 0.791 5.134 4.340 0.005 0.000 0.276 231 R C -3.235 173.044 176.300 -0.035 0.000 0.978 231 R CA -2.600 53.475 56.100 -0.042 0.000 0.939 231 R CB 0.442 30.718 30.300 -0.041 0.000 1.179 231 R HN 0.060 nan 8.270 nan 0.000 0.472 232 P HA 0.079 nan 4.420 nan 0.000 0.271 232 P C -0.315 176.990 177.300 0.009 0.000 1.216 232 P CA -0.272 62.824 63.100 -0.007 0.000 0.771 232 P CB 0.511 32.210 31.700 -0.003 0.000 0.864 233 I N 2.548 123.133 120.570 0.024 0.000 2.692 233 I HA 0.043 4.216 4.170 0.005 0.000 0.284 233 I C 0.838 176.985 176.117 0.051 0.000 1.159 233 I CA 0.192 61.531 61.300 0.067 0.000 1.423 233 I CB 0.683 38.736 38.000 0.089 0.000 1.380 233 I HN 0.416 nan 8.210 nan 0.000 0.580 234 T N 2.351 116.943 114.554 0.063 0.000 2.849 234 T HA 0.172 4.525 4.350 0.005 0.000 0.284 234 T C 1.094 175.802 174.700 0.013 0.000 1.004 234 T CA -0.440 61.679 62.100 0.031 0.000 1.021 234 T CB 1.494 70.379 68.868 0.029 0.000 1.013 234 T HN 0.661 nan 8.240 nan 0.000 0.527 235 S N 0.474 116.171 115.700 -0.005 0.000 2.383 235 S HA -0.126 4.347 4.470 0.005 0.000 0.229 235 S C 1.610 176.181 174.600 -0.049 0.000 1.030 235 S CA 1.631 59.818 58.200 -0.022 0.000 1.002 235 S CB -0.570 62.615 63.200 -0.025 0.000 0.829 235 S HN 0.932 nan 8.310 nan 0.000 0.467 236 D N 0.534 120.901 120.400 -0.054 0.000 2.194 236 D HA -0.016 4.628 4.640 0.005 0.000 0.204 236 D C 1.944 178.181 176.300 -0.105 0.000 0.964 236 D CA 0.716 54.656 54.000 -0.100 0.000 0.846 236 D CB 0.057 40.807 40.800 -0.084 0.000 0.962 236 D HN 0.420 nan 8.370 nan 0.000 0.490 237 E N -0.035 120.134 120.200 -0.051 0.000 2.072 237 E HA -0.135 4.218 4.350 0.005 0.000 0.191 237 E C 2.092 178.661 176.600 -0.051 0.000 0.985 237 E CA 0.937 57.303 56.400 -0.058 0.000 0.801 237 E CB -0.094 29.639 29.700 0.055 0.000 0.750 237 E HN 0.289 nan 8.360 nan 0.000 0.452 238 A N 1.774 124.585 122.820 -0.016 0.000 1.902 238 A HA -0.256 4.067 4.320 0.005 0.000 0.217 238 A C 2.078 179.639 177.584 -0.037 0.000 1.181 238 A CA 1.667 53.700 52.037 -0.007 0.000 0.623 238 A CB -0.415 18.587 19.000 0.002 0.000 0.818 238 A HN 0.072 nan 8.150 nan 0.000 0.443 239 K N -0.340 120.008 120.400 -0.086 0.000 2.026 239 K HA -0.162 4.161 4.320 0.005 0.000 0.208 239 K C 2.213 178.751 176.600 -0.103 0.000 1.048 239 K CA 1.518 57.725 56.287 -0.133 0.000 0.929 239 K CB -0.186 32.138 32.500 -0.294 0.000 0.713 239 K HN 0.449 nan 8.250 nan 0.000 0.439 240 R N -0.107 120.318 120.500 -0.124 0.000 2.148 240 R HA -0.015 4.328 4.340 0.005 0.000 0.227 240 R C 2.381 178.673 176.300 -0.013 0.000 1.103 240 R CA 1.524 57.648 56.100 0.040 0.000 0.983 240 R CB -0.120 30.174 30.300 -0.011 0.000 0.874 240 R HN 0.284 nan 8.270 nan 0.000 0.451 241 M N -0.708 118.852 119.600 -0.068 0.000 2.193 241 M HA -0.122 4.361 4.480 0.005 0.000 0.265 241 M C 2.258 178.505 176.300 -0.088 0.000 1.071 241 M CA 1.111 56.368 55.300 -0.071 0.000 1.140 241 M CB -0.094 32.496 32.600 -0.016 0.000 1.369 241 M HN 0.219 nan 8.290 nan 0.000 0.423 242 C N 0.513 119.788 119.300 -0.042 0.000 2.435 242 C HA -0.041 4.422 4.460 0.005 0.000 0.279 242 C C 2.873 177.813 174.990 -0.083 0.000 1.321 242 C CA 0.945 59.962 59.018 -0.002 0.000 1.752 242 C CB -1.771 26.003 27.740 0.057 0.000 1.959 242 C HN 0.750 nan 8.230 nan 0.000 0.500 243 G N 0.628 109.318 108.800 -0.183 0.000 2.446 243 G HA2 -0.238 3.725 3.960 0.005 0.000 0.217 243 G HA3 -0.238 3.725 3.960 0.005 0.000 0.217 243 G C 1.518 175.819 174.900 -0.999 0.000 1.168 243 G CA 1.131 45.935 45.100 -0.494 0.000 0.771 243 G HN 0.477 nan 8.290 nan 0.000 0.551 244 L N 0.529 121.086 121.223 -1.110 0.000 2.056 244 L HA 0.110 4.453 4.340 0.005 0.000 0.207 244 L C 2.705 179.420 176.870 -0.258 0.000 1.078 244 L CA 1.324 55.782 54.840 -0.636 0.000 0.749 244 L CB -0.454 41.460 42.059 -0.241 0.000 0.901 244 L HN 0.222 nan 8.230 nan 0.000 0.433 245 L N -1.229 119.896 121.223 -0.163 0.000 2.042 245 L HA -0.261 4.082 4.340 0.005 0.000 0.210 245 L C 2.579 179.274 176.870 -0.291 0.000 1.076 245 L CA 1.374 56.189 54.840 -0.041 0.000 0.749 245 L CB -0.656 41.515 42.059 0.186 0.000 0.893 245 L HN 0.322 nan 8.230 nan 0.000 0.432 246 L N -0.870 120.208 121.223 -0.243 0.000 2.012 246 L HA -0.220 4.123 4.340 0.005 0.000 0.210 246 L C 2.510 179.114 176.870 -0.443 0.000 1.073 246 L CA 1.054 55.649 54.840 -0.408 0.000 0.748 246 L CB -0.409 41.567 42.059 -0.139 0.000 0.891 246 L HN 0.059 nan 8.230 nan 0.000 0.431 247 V N -0.243 119.514 119.914 -0.261 0.000 2.358 247 V HA -0.202 3.921 4.120 0.005 0.000 0.246 247 V C 2.592 178.581 176.094 -0.175 0.000 1.047 247 V CA 1.939 64.153 62.300 -0.143 0.000 1.035 247 V CB -1.323 30.540 31.823 0.065 0.000 0.658 247 V HN 0.579 nan 8.190 nan 0.000 0.452 248 G N 0.138 108.830 108.800 -0.181 0.000 2.440 248 G HA2 -0.165 3.798 3.960 0.005 0.000 0.218 248 G HA3 -0.165 3.798 3.960 0.005 0.000 0.218 248 G C 1.600 176.337 174.900 -0.271 0.000 1.154 248 G CA 0.978 45.986 45.100 -0.153 0.000 0.767 248 G HN 0.593 nan 8.290 nan 0.000 0.552 249 G N 0.170 108.601 108.800 -0.615 0.000 2.421 249 G HA2 0.042 4.005 3.960 0.005 0.000 0.217 249 G HA3 0.042 4.005 3.960 0.005 0.000 0.217 249 G C 1.477 176.122 174.900 -0.425 0.000 1.143 249 G CA 0.588 45.234 45.100 -0.756 0.000 0.784 249 G HN 0.350 nan 8.290 nan 0.000 0.541 250 L N -0.560 120.431 121.223 -0.387 0.000 2.590 250 L HA 0.381 4.724 4.340 0.005 0.000 0.227 250 L C 0.707 177.493 176.870 -0.141 0.000 1.099 250 L CA 0.656 55.364 54.840 -0.221 0.000 0.872 250 L CB 0.795 42.726 42.059 -0.213 0.000 1.088 250 L HN 0.070 nan 8.230 nan 0.000 0.479 251 D N -2.240 118.085 120.400 -0.124 0.000 2.785 251 D HA 0.099 4.742 4.640 0.005 0.000 0.324 251 D C 1.109 177.391 176.300 -0.029 0.000 1.523 251 D CA 0.855 54.812 54.000 -0.072 0.000 0.789 251 D CB 0.544 41.298 40.800 -0.077 0.000 1.171 251 D HN 0.224 nan 8.370 nan 0.000 0.447 252 T N -4.206 110.341 114.554 -0.013 0.000 3.463 252 T HA 0.080 4.433 4.350 0.005 0.000 0.203 252 T C 1.836 176.597 174.700 0.101 0.000 0.955 252 T CA 0.607 62.730 62.100 0.039 0.000 1.230 252 T CB -0.578 68.311 68.868 0.034 0.000 1.392 252 T HN -0.172 nan 8.240 nan 0.000 0.361 253 V N 2.520 122.497 119.914 0.105 0.000 2.380 253 V HA -0.177 3.946 4.120 0.005 0.000 0.251 253 V C 2.949 179.152 176.094 0.182 0.000 1.063 253 V CA 1.818 64.230 62.300 0.188 0.000 1.055 253 V CB -1.105 30.805 31.823 0.144 0.000 0.657 253 V HN 0.455 nan 8.190 nan 0.000 0.455 254 V N 0.848 120.809 119.914 0.079 0.000 2.278 254 V HA -0.334 3.789 4.120 0.005 0.000 0.251 254 V C 2.290 178.402 176.094 0.029 0.000 1.062 254 V CA 2.530 64.852 62.300 0.036 0.000 1.038 254 V CB -0.796 31.012 31.823 -0.024 0.000 0.646 254 V HN 0.638 nan 8.190 nan 0.000 0.447 255 N N -0.918 117.800 118.700 0.030 0.000 2.207 255 N HA -0.082 4.661 4.740 0.005 0.000 0.182 255 N C 1.750 177.240 175.510 -0.033 0.000 1.020 255 N CA 1.304 54.316 53.050 -0.063 0.000 0.858 255 N CB -0.355 38.129 38.487 -0.005 0.000 0.991 255 N HN 0.521 nan 8.380 nan 0.000 0.427 256 F N 2.395 122.388 119.950 0.072 0.000 2.171 256 F HA -0.025 4.505 4.527 0.004 0.000 0.300 256 F C 2.096 177.970 175.800 0.123 0.000 1.090 256 F CA 0.916 59.023 58.000 0.179 0.000 1.293 256 F CB -0.322 38.754 39.000 0.126 0.000 1.013 256 F HN -0.095 nan 8.300 nan 0.000 0.486 257 L N -0.771 120.501 121.223 0.081 0.000 2.079 257 L HA -0.253 4.090 4.340 0.005 0.000 0.210 257 L C 2.518 179.362 176.870 -0.043 0.000 1.081 257 L CA 1.483 56.366 54.840 0.072 0.000 0.752 257 L CB -0.908 41.367 42.059 0.361 0.000 0.896 257 L HN 0.081 nan 8.230 nan 0.000 0.433 258 S N -0.630 115.039 115.700 -0.052 0.000 2.383 258 S HA -0.087 4.386 4.470 0.005 0.000 0.227 258 S C 1.749 176.096 174.600 -0.421 0.000 1.026 258 S CA 1.011 59.116 58.200 -0.158 0.000 0.981 258 S CB -0.262 62.842 63.200 -0.161 0.000 0.818 258 S HN 0.217 nan 8.310 nan 0.000 0.472 259 F N 2.218 121.916 119.950 -0.420 0.000 2.126 259 F HA -0.096 4.433 4.527 0.004 0.000 0.299 259 F C 2.750 177.993 175.800 -0.928 0.000 1.096 259 F CA 0.886 58.489 58.000 -0.662 0.000 1.255 259 F CB -0.999 37.612 39.000 -0.648 0.000 0.997 259 F HN 0.104 nan 8.300 nan 0.000 0.479 260 S N -0.478 114.817 115.700 -0.675 0.000 2.368 260 S HA -0.144 4.329 4.470 0.005 0.000 0.224 260 S C 2.096 176.480 174.600 -0.360 0.000 1.029 260 S CA 1.090 58.957 58.200 -0.554 0.000 0.988 260 S CB -0.210 62.688 63.200 -0.503 0.000 0.838 260 S HN 0.181 nan 8.310 nan 0.000 0.462 261 M N 1.288 120.589 119.600 -0.497 0.000 2.254 261 M HA 0.013 4.496 4.480 0.005 0.000 0.265 261 M C 2.173 178.236 176.300 -0.395 0.000 1.066 261 M CA 1.062 55.985 55.300 -0.629 0.000 1.123 261 M CB -1.195 30.530 32.600 -1.457 0.000 1.388 261 M HN 0.437 nan 8.290 nan 0.000 0.425 262 E N 0.002 119.996 120.200 -0.345 0.000 2.077 262 E HA -0.241 4.112 4.350 0.005 0.000 0.193 262 E C 1.994 178.515 176.600 -0.132 0.000 0.989 262 E CA 1.252 57.544 56.400 -0.179 0.000 0.800 262 E CB -0.211 29.431 29.700 -0.096 0.000 0.746 262 E HN 0.371 nan 8.360 nan 0.000 0.452 263 F N 1.391 121.147 119.950 -0.324 0.000 2.102 263 F HA -0.158 4.372 4.527 0.005 0.000 0.298 263 F C 1.941 177.649 175.800 -0.153 0.000 1.105 263 F CA 1.401 59.266 58.000 -0.226 0.000 1.239 263 F CB -0.225 38.602 39.000 -0.289 0.000 0.991 263 F HN -0.001 nan 8.300 nan 0.000 0.474 264 L N -0.030 121.067 121.223 -0.210 0.000 2.141 264 L HA -0.153 4.190 4.340 0.005 0.000 0.209 264 L C 2.782 179.372 176.870 -0.468 0.000 1.094 264 L CA 1.006 55.683 54.840 -0.273 0.000 0.763 264 L CB -1.169 40.903 42.059 0.022 0.000 0.908 264 L HN 0.273 nan 8.230 nan 0.000 0.437 265 A N 0.075 122.695 122.820 -0.334 0.000 1.972 265 A HA -0.186 4.137 4.320 0.005 0.000 0.219 265 A C 2.212 179.588 177.584 -0.347 0.000 1.169 265 A CA 1.487 53.279 52.037 -0.408 0.000 0.635 265 A CB -0.230 18.761 19.000 -0.014 0.000 0.810 265 A HN 0.339 nan 8.150 nan 0.000 0.446 266 K N -0.948 119.262 120.400 -0.317 0.000 2.393 266 K HA 0.146 4.469 4.320 0.005 0.000 0.193 266 K C 0.171 176.582 176.600 -0.315 0.000 1.026 266 K CA 0.420 56.555 56.287 -0.254 0.000 1.064 266 K CB 0.331 32.729 32.500 -0.170 0.000 0.833 266 K HN 0.222 nan 8.250 nan 0.000 0.521 267 S N 1.126 116.552 115.700 -0.458 0.000 2.259 267 S HA 0.258 4.731 4.470 0.005 0.000 0.181 267 S C -2.348 172.104 174.600 -0.247 0.000 1.589 267 S CA -1.657 56.313 58.200 -0.383 0.000 1.234 267 S CB 0.674 63.455 63.200 -0.700 0.000 1.119 267 S HN -0.109 nan 8.310 nan 0.000 0.458 268 P HA -0.165 nan 4.420 nan 0.000 0.218 268 P C 1.616 178.868 177.300 -0.080 0.000 1.148 268 P CA 0.907 63.917 63.100 -0.151 0.000 0.822 268 P CB 0.116 31.742 31.700 -0.123 0.000 0.784 269 E N -0.302 119.857 120.200 -0.069 0.000 2.110 269 E HA -0.246 4.107 4.350 0.005 0.000 0.193 269 E C 1.507 178.048 176.600 -0.098 0.000 0.988 269 E CA 1.626 57.972 56.400 -0.090 0.000 0.804 269 E CB -1.362 28.258 29.700 -0.133 0.000 0.745 269 E HN 0.378 nan 8.360 nan 0.000 0.458 270 H N 0.803 119.840 119.070 -0.053 0.000 2.395 270 H HA 0.139 4.698 4.556 0.005 0.000 0.299 270 H C 2.372 177.819 175.328 0.198 0.000 1.070 270 H CA 1.566 57.656 56.048 0.070 0.000 1.356 270 H CB 0.071 29.872 29.762 0.064 0.000 1.401 270 H HN 0.113 nan 8.280 nan 0.000 0.524 271 R N 0.181 120.781 120.500 0.167 0.000 2.083 271 R HA -0.186 4.157 4.340 0.005 0.000 0.237 271 R C 2.183 178.550 176.300 0.113 0.000 1.137 271 R CA 1.532 57.704 56.100 0.121 0.000 0.951 271 R CB -0.197 30.095 30.300 -0.013 0.000 0.851 271 R HN 0.259 nan 8.270 nan 0.000 0.434 272 Q N 1.164 121.001 119.800 0.062 0.000 2.124 272 Q HA -0.182 4.161 4.340 0.005 0.000 0.202 272 Q C 1.804 177.847 176.000 0.072 0.000 0.977 272 Q CA 1.730 57.561 55.803 0.047 0.000 0.850 272 Q CB -0.109 28.636 28.738 0.012 0.000 0.901 272 Q HN 0.354 nan 8.270 nan 0.000 0.429 273 E N -0.589 119.670 120.200 0.098 0.000 2.070 273 E HA -0.206 4.147 4.350 0.005 0.000 0.197 273 E C 1.706 178.400 176.600 0.156 0.000 1.004 273 E CA 1.451 57.932 56.400 0.135 0.000 0.805 273 E CB -0.164 29.652 29.700 0.193 0.000 0.744 273 E HN 0.444 nan 8.360 nan 0.000 0.451 274 L N 0.265 121.599 121.223 0.185 0.000 2.240 274 L HA -0.065 4.278 4.340 0.005 0.000 0.211 274 L C 2.411 179.330 176.870 0.082 0.000 1.106 274 L CA 0.344 55.255 54.840 0.117 0.000 0.793 274 L CB -0.200 41.920 42.059 0.103 0.000 0.927 274 L HN 0.224 nan 8.230 nan 0.000 0.446 275 I N -0.063 120.557 120.570 0.084 0.000 2.202 275 I HA -0.238 3.935 4.170 0.005 0.000 0.242 275 I C 2.376 178.521 176.117 0.047 0.000 1.091 275 I CA 1.360 62.696 61.300 0.060 0.000 1.368 275 I CB -0.135 37.898 38.000 0.055 0.000 1.058 275 I HN 0.235 nan 8.210 nan 0.000 0.410 276 E N 0.655 120.885 120.200 0.050 0.000 2.107 276 E HA -0.059 4.294 4.350 0.005 0.000 0.191 276 E C 0.327 176.953 176.600 0.042 0.000 0.982 276 E CA 0.659 57.084 56.400 0.041 0.000 0.809 276 E CB 0.245 29.968 29.700 0.038 0.000 0.756 276 E HN 0.291 nan 8.360 nan 0.000 0.459 277 R N 0.757 121.289 120.500 0.053 0.000 2.651 277 R HA 0.166 4.509 4.340 0.005 0.000 0.282 277 R C -2.262 174.065 176.300 0.045 0.000 1.565 277 R CA -1.611 54.519 56.100 0.050 0.000 1.661 277 R CB 0.411 30.747 30.300 0.060 0.000 1.189 277 R HN 0.078 nan 8.270 nan 0.000 0.621 278 P HA -0.186 nan 4.420 nan 0.000 0.222 278 P C 0.997 178.310 177.300 0.021 0.000 1.147 278 P CA 1.076 64.192 63.100 0.028 0.000 0.790 278 P CB 0.379 32.096 31.700 0.027 0.000 0.780 279 E N 1.175 121.390 120.200 0.024 0.000 2.333 279 E HA -0.175 4.178 4.350 0.005 0.000 0.198 279 E C 1.581 178.192 176.600 0.018 0.000 1.007 279 E CA 0.834 57.248 56.400 0.023 0.000 0.845 279 E CB -0.693 29.023 29.700 0.026 0.000 0.766 279 E HN 0.317 nan 8.360 nan 0.000 0.507 280 R N 0.237 120.746 120.500 0.016 0.000 2.299 280 R HA 0.217 4.560 4.340 0.005 0.000 0.197 280 R C 2.370 178.626 176.300 -0.073 0.000 0.971 280 R CA 0.288 56.389 56.100 0.000 0.000 1.030 280 R CB -0.203 30.121 30.300 0.040 0.000 0.932 280 R HN 0.217 nan 8.270 nan 0.000 0.477 281 I N 1.546 122.080 120.570 -0.061 0.000 2.163 281 I HA -0.220 3.953 4.170 0.005 0.000 0.243 281 I C -0.778 175.297 176.117 -0.070 0.000 1.085 281 I CA 1.494 62.739 61.300 -0.092 0.000 1.347 281 I CB -1.043 36.940 38.000 -0.029 0.000 1.044 281 I HN 0.040 nan 8.210 nan 0.000 0.408 282 P HA -0.191 nan 4.420 nan 0.000 0.215 282 P C 1.462 178.766 177.300 0.006 0.000 1.153 282 P CA 1.882 64.990 63.100 0.014 0.000 0.853 282 P CB -0.029 31.690 31.700 0.032 0.000 0.788 283 A N -0.174 122.641 122.820 -0.008 0.000 1.930 283 A HA -0.087 4.236 4.320 0.005 0.000 0.217 283 A C 2.305 179.869 177.584 -0.034 0.000 1.175 283 A CA 1.966 54.011 52.037 0.014 0.000 0.627 283 A CB -1.576 17.451 19.000 0.044 0.000 0.815 283 A HN 0.188 nan 8.150 nan 0.000 0.443 284 A N -0.895 121.783 122.820 -0.237 0.000 1.902 284 A HA -0.217 4.106 4.320 0.005 0.000 0.217 284 A C 2.405 179.879 177.584 -0.182 0.000 1.181 284 A CA 1.680 53.362 52.037 -0.592 0.000 0.623 284 A CB -1.506 16.715 19.000 -1.299 0.000 0.818 284 A HN 0.889 nan 8.150 nan 0.000 0.443 285 C N -0.537 118.719 119.300 -0.073 0.000 2.398 285 C HA -0.177 4.286 4.460 0.005 0.000 0.276 285 C C 2.599 177.639 174.990 0.085 0.000 1.222 285 C CA 2.011 61.072 59.018 0.072 0.000 1.746 285 C CB -1.116 26.676 27.740 0.087 0.000 2.039 285 C HN 0.693 nan 8.230 nan 0.000 0.470 286 E N 0.524 120.762 120.200 0.064 0.000 2.072 286 E HA -0.181 4.172 4.350 0.005 0.000 0.191 286 E C 2.054 178.675 176.600 0.036 0.000 0.985 286 E CA 1.831 58.272 56.400 0.068 0.000 0.801 286 E CB -0.379 29.395 29.700 0.123 0.000 0.750 286 E HN 0.784 nan 8.360 nan 0.000 0.452 287 E N -0.050 120.201 120.200 0.084 0.000 2.106 287 E HA -0.111 4.242 4.350 0.005 0.000 0.192 287 E C 1.902 178.521 176.600 0.032 0.000 0.984 287 E CA 1.072 57.520 56.400 0.081 0.000 0.806 287 E CB -0.302 29.523 29.700 0.208 0.000 0.750 287 E HN 0.342 nan 8.360 nan 0.000 0.458 288 L N -0.028 121.280 121.223 0.143 0.000 2.093 288 L HA -0.127 4.216 4.340 0.005 0.000 0.208 288 L C 2.496 179.584 176.870 0.364 0.000 1.085 288 L CA 0.802 55.801 54.840 0.265 0.000 0.755 288 L CB -0.393 41.894 42.059 0.380 0.000 0.904 288 L HN 0.204 nan 8.230 nan 0.000 0.435 289 L N -0.530 120.771 121.223 0.131 0.000 2.131 289 L HA -0.223 4.120 4.340 0.005 0.000 0.210 289 L C 2.867 179.478 176.870 -0.431 0.000 1.092 289 L CA 1.164 55.802 54.840 -0.336 0.000 0.759 289 L CB -0.433 41.236 42.059 -0.649 0.000 0.903 289 L HN 0.266 nan 8.230 nan 0.000 0.435 290 R N 0.161 120.447 120.500 -0.356 0.000 2.057 290 R HA -0.185 4.158 4.340 0.005 0.000 0.229 290 R C 2.477 178.600 176.300 -0.295 0.000 1.136 290 R CA 1.388 57.310 56.100 -0.296 0.000 0.952 290 R CB -0.088 30.135 30.300 -0.128 0.000 0.848 290 R HN 0.066 nan 8.270 nan 0.000 0.430 291 R N -0.131 120.143 120.500 -0.377 0.000 2.115 291 R HA -0.065 4.278 4.340 0.005 0.000 0.230 291 R C 0.515 176.256 176.300 -0.931 0.000 1.111 291 R CA 1.486 57.164 56.100 -0.703 0.000 0.976 291 R CB -0.139 29.567 30.300 -0.991 0.000 0.870 291 R HN 0.227 nan 8.270 nan 0.000 0.445 292 F N 0.114 119.961 119.950 -0.173 0.000 2.855 292 F HA 0.437 4.967 4.527 0.004 0.000 0.317 292 F C 0.387 176.077 175.800 -0.183 0.000 1.169 292 F CA -0.592 57.248 58.000 -0.266 0.000 1.299 292 F CB -0.099 38.749 39.000 -0.254 0.000 0.962 292 F HN -0.155 nan 8.300 nan 0.000 0.506 293 S N 1.615 117.220 115.700 -0.158 0.000 2.558 293 S HA 0.205 4.678 4.470 0.005 0.000 0.287 293 S C 0.932 175.365 174.600 -0.277 0.000 1.321 293 S CA 0.189 58.249 58.200 -0.234 0.000 1.048 293 S CB 0.428 63.458 63.200 -0.284 0.000 0.844 293 S HN 0.567 nan 8.310 nan 0.000 0.512 294 L N 1.934 123.014 121.223 -0.239 0.000 3.689 294 L HA 0.566 4.909 4.340 0.005 0.000 0.344 294 L C -0.882 175.855 176.870 -0.221 0.000 1.221 294 L CA -0.536 54.178 54.840 -0.210 0.000 1.171 294 L CB 0.239 42.327 42.059 0.050 0.000 1.540 294 L HN 0.341 nan 8.230 nan 0.000 0.631 295 V N 1.903 121.676 119.914 -0.235 0.000 2.547 295 V HA 0.833 4.956 4.120 0.005 0.000 0.299 295 V C 0.290 176.241 176.094 -0.237 0.000 1.040 295 V CA 0.073 62.264 62.300 -0.181 0.000 0.913 295 V CB 1.539 33.299 31.823 -0.104 0.000 0.992 295 V HN 0.320 nan 8.190 nan 0.000 0.449 296 A N 3.425 126.138 122.820 -0.179 0.000 2.855 296 A HA 0.856 5.179 4.320 0.005 0.000 0.313 296 A C -0.082 177.534 177.584 0.054 0.000 1.173 296 A CA 0.118 52.087 52.037 -0.112 0.000 0.753 296 A CB 0.713 19.566 19.000 -0.245 0.000 1.200 296 A HN 1.157 nan 8.150 nan 0.000 0.442 297 A N 0.932 123.831 122.820 0.132 0.000 2.580 297 A HA 1.041 5.364 4.320 0.005 0.000 0.275 297 A C 0.617 178.314 177.584 0.188 0.000 1.321 297 A CA -0.157 52.009 52.037 0.216 0.000 0.924 297 A CB 0.968 20.102 19.000 0.224 0.000 1.512 297 A HN 2.114 nan 8.150 nan 0.000 0.492 298 G N -1.532 107.342 108.800 0.124 0.000 2.500 298 G HA2 0.582 4.545 3.960 0.005 0.000 0.299 298 G HA3 0.582 4.545 3.960 0.005 0.000 0.299 298 G C -1.588 173.314 174.900 0.003 0.000 1.242 298 G CA -0.645 44.478 45.100 0.040 0.000 0.859 298 G HN 0.670 nan 8.290 nan 0.000 0.481 299 R N -1.298 119.201 120.500 -0.000 0.000 2.795 299 R HA 0.630 4.973 4.340 0.005 0.000 0.268 299 R C -1.472 174.892 176.300 0.107 0.000 1.041 299 R CA -0.720 55.412 56.100 0.053 0.000 0.927 299 R CB 1.649 32.012 30.300 0.105 0.000 1.235 299 R HN 0.634 nan 8.270 nan 0.000 0.463 300 I N 1.371 122.012 120.570 0.119 0.000 2.569 300 I HA 0.288 4.462 4.170 0.005 0.000 0.296 300 I C -0.614 175.576 176.117 0.121 0.000 1.028 300 I CA -1.057 60.319 61.300 0.127 0.000 1.082 300 I CB 1.363 39.409 38.000 0.077 0.000 1.264 300 I HN 0.234 nan 8.210 nan 0.000 0.429 301 L N 6.272 127.573 121.223 0.130 0.000 2.410 301 L HA 0.118 4.460 4.340 0.005 0.000 0.273 301 L C 1.540 178.408 176.870 -0.003 0.000 1.152 301 L CA 0.475 55.329 54.840 0.024 0.000 0.855 301 L CB 1.086 43.191 42.059 0.077 0.000 1.129 301 L HN 0.800 nan 8.230 nan 0.000 0.463 302 T N -1.666 112.845 114.554 -0.073 0.000 3.081 302 T HA 0.067 4.420 4.350 0.005 0.000 0.255 302 T C 0.708 175.381 174.700 -0.045 0.000 1.113 302 T CA 0.412 62.478 62.100 -0.057 0.000 1.082 302 T CB 0.144 68.952 68.868 -0.100 0.000 0.939 302 T HN 0.626 nan 8.240 nan 0.000 0.506 303 S N -0.189 115.491 115.700 -0.034 0.000 2.587 303 S HA 0.463 4.936 4.470 0.005 0.000 0.269 303 S C -2.041 172.580 174.600 0.035 0.000 1.154 303 S CA -1.124 57.077 58.200 0.002 0.000 0.824 303 S CB 1.122 64.324 63.200 0.002 0.000 1.118 303 S HN 0.041 nan 8.310 nan 0.000 0.462 304 D N 1.088 121.512 120.400 0.040 0.000 2.472 304 D HA 0.430 5.073 4.640 0.005 0.000 0.237 304 D C -0.872 175.503 176.300 0.125 0.000 1.141 304 D CA 1.105 55.136 54.000 0.052 0.000 0.875 304 D CB 0.053 40.868 40.800 0.024 0.000 1.192 304 D HN 0.538 nan 8.370 nan 0.000 0.450 305 Y N 0.516 120.759 120.300 -0.094 0.000 2.376 305 Y HA 0.158 4.710 4.550 0.004 0.000 0.321 305 Y C -1.219 174.618 175.900 -0.105 0.000 1.189 305 Y CA -0.867 57.129 58.100 -0.173 0.000 1.069 305 Y CB 1.110 39.338 38.460 -0.386 0.000 1.292 305 Y HN 0.262 nan 8.280 nan 0.000 0.430 306 E N 5.796 125.727 120.200 -0.449 0.000 2.194 306 E HA 0.344 4.697 4.350 0.005 0.000 0.284 306 E C -1.665 174.511 176.600 -0.707 0.000 1.035 306 E CA -0.380 55.765 56.400 -0.424 0.000 0.836 306 E CB 1.281 30.844 29.700 -0.230 0.000 1.070 306 E HN 0.374 nan 8.360 nan 0.000 0.401 307 F N 3.421 123.004 119.950 -0.611 0.000 2.539 307 F HA 0.206 4.735 4.527 0.004 0.000 0.328 307 F C -0.063 175.675 175.800 -0.104 0.000 1.148 307 F CA -0.686 57.066 58.000 -0.414 0.000 0.940 307 F CB 0.468 39.340 39.000 -0.212 0.000 1.194 307 F HN 0.581 nan 8.300 nan 0.000 0.438 308 H N 3.971 122.714 119.070 -0.546 0.000 2.713 308 H HA -0.198 4.361 4.556 0.005 0.000 0.311 308 H C 1.395 176.575 175.328 -0.247 0.000 1.175 308 H CA 1.113 56.898 56.048 -0.438 0.000 1.143 308 H CB -1.054 28.356 29.762 -0.587 0.000 1.434 308 H HN 1.198 nan 8.280 nan 0.000 0.418 309 G N -1.032 107.680 108.800 -0.146 0.000 2.162 309 G HA2 -0.311 3.652 3.960 0.005 0.000 0.260 309 G HA3 -0.311 3.652 3.960 0.005 0.000 0.260 309 G C 0.242 175.109 174.900 -0.054 0.000 0.976 309 G CA 0.341 45.389 45.100 -0.087 0.000 0.655 309 G HN 0.461 nan 8.290 nan 0.000 0.533 310 V N 0.404 120.265 119.914 -0.088 0.000 2.459 310 V HA 0.589 4.712 4.120 0.005 0.000 0.295 310 V C 0.382 176.400 176.094 -0.126 0.000 1.029 310 V CA -0.833 61.406 62.300 -0.101 0.000 0.874 310 V CB 1.858 33.555 31.823 -0.210 0.000 0.985 310 V HN 0.329 nan 8.190 nan 0.000 0.438 311 Q N 4.345 124.127 119.800 -0.031 0.000 2.344 311 Q HA 0.425 4.768 4.340 0.005 0.000 0.253 311 Q C -1.029 175.034 176.000 0.105 0.000 1.050 311 Q CA 0.364 56.182 55.803 0.025 0.000 0.912 311 Q CB 0.379 29.175 28.738 0.098 0.000 1.258 311 Q HN 0.662 nan 8.270 nan 0.000 0.443 312 L N 3.617 124.843 121.223 0.005 0.000 2.343 312 L HA 0.575 4.918 4.340 0.005 0.000 0.275 312 L C 0.214 177.155 176.870 0.118 0.000 1.056 312 L CA -1.027 53.879 54.840 0.110 0.000 0.804 312 L CB 1.179 43.215 42.059 -0.037 0.000 1.203 312 L HN 0.355 nan 8.230 nan 0.000 0.440 313 K N 1.822 122.305 120.400 0.138 0.000 2.203 313 K HA 0.308 4.631 4.320 0.005 0.000 0.251 313 K C -0.621 176.016 176.600 0.062 0.000 0.944 313 K CA -0.991 55.272 56.287 -0.039 0.000 0.829 313 K CB 2.092 34.371 32.500 -0.368 0.000 1.125 313 K HN 0.406 nan 8.250 nan 0.000 0.430 314 K N 0.230 120.647 120.400 0.027 0.000 2.530 314 K HA -0.073 4.250 4.320 0.005 0.000 0.280 314 K C 0.799 177.442 176.600 0.071 0.000 1.004 314 K CA 1.713 58.025 56.287 0.042 0.000 1.071 314 K CB -0.147 32.364 32.500 0.018 0.000 0.876 314 K HN 0.802 nan 8.250 nan 0.000 0.487 315 G N 3.074 111.931 108.800 0.096 0.000 2.241 315 G HA2 -0.224 3.739 3.960 0.005 0.000 0.244 315 G HA3 -0.224 3.739 3.960 0.005 0.000 0.244 315 G C -0.354 174.661 174.900 0.192 0.000 0.998 315 G CA 0.145 45.316 45.100 0.117 0.000 0.621 315 G HN 0.730 nan 8.290 nan 0.000 0.519 316 D N 1.745 122.311 120.400 0.278 0.000 2.443 316 D HA 0.385 5.028 4.640 0.005 0.000 0.239 316 D C 0.904 177.439 176.300 0.391 0.000 1.136 316 D CA 0.544 54.815 54.000 0.452 0.000 0.879 316 D CB 0.510 41.761 40.800 0.753 0.000 1.195 316 D HN 0.532 nan 8.370 nan 0.000 0.443 317 Q N 0.894 120.905 119.800 0.353 0.000 2.235 317 Q HA 0.557 4.900 4.340 0.005 0.000 0.250 317 Q C -0.275 175.942 176.000 0.363 0.000 0.909 317 Q CA -0.514 55.443 55.803 0.257 0.000 0.910 317 Q CB 2.304 31.114 28.738 0.120 0.000 1.223 317 Q HN 0.463 nan 8.270 nan 0.000 0.432 318 I N 2.893 123.633 120.570 0.283 0.000 2.447 318 I HA 0.228 4.401 4.170 0.005 0.000 0.287 318 I C -1.483 174.701 176.117 0.111 0.000 1.023 318 I CA -1.097 60.376 61.300 0.288 0.000 1.083 318 I CB 1.101 39.261 38.000 0.266 0.000 1.245 318 I HN 0.497 nan 8.210 nan 0.000 0.434 319 L N 8.441 129.748 121.223 0.140 0.000 2.360 319 L HA 0.385 4.728 4.340 0.005 0.000 0.276 319 L C -1.098 175.806 176.870 0.056 0.000 1.121 319 L CA 0.375 55.262 54.840 0.078 0.000 0.845 319 L CB 0.700 42.838 42.059 0.133 0.000 1.143 319 L HN 0.554 nan 8.230 nan 0.000 0.452 320 L N 7.607 128.834 121.223 0.005 0.000 2.495 320 L HA 0.392 4.735 4.340 0.005 0.000 0.248 320 L C -2.249 174.690 176.870 0.115 0.000 1.229 320 L CA -1.636 53.154 54.840 -0.082 0.000 0.942 320 L CB 0.972 42.697 42.059 -0.556 0.000 1.242 320 L HN 0.492 nan 8.230 nan 0.000 0.484 321 P HA 0.115 nan 4.420 nan 0.000 0.269 321 P C 0.239 177.547 177.300 0.013 0.000 1.252 321 P CA -0.110 63.017 63.100 0.044 0.000 0.780 321 P CB 1.048 32.777 31.700 0.049 0.000 0.829 322 Q N 2.737 122.545 119.800 0.014 0.000 2.152 322 Q HA -0.212 4.131 4.340 0.005 0.000 0.206 322 Q C 1.906 177.839 176.000 -0.112 0.000 0.985 322 Q CA 1.754 57.541 55.803 -0.028 0.000 0.863 322 Q CB -0.607 28.081 28.738 -0.084 0.000 0.904 322 Q HN 0.510 nan 8.270 nan 0.000 0.422 323 M N -0.431 119.039 119.600 -0.216 0.000 2.144 323 M HA -0.228 4.255 4.480 0.005 0.000 0.260 323 M C 1.390 177.574 176.300 -0.192 0.000 1.067 323 M CA 1.571 56.702 55.300 -0.281 0.000 1.095 323 M CB -0.000 32.302 32.600 -0.496 0.000 1.365 323 M HN 0.294 nan 8.290 nan 0.000 0.406 324 L N -0.926 120.220 121.223 -0.128 0.000 2.270 324 L HA -0.091 4.252 4.340 0.005 0.000 0.210 324 L C 2.367 179.196 176.870 -0.067 0.000 1.104 324 L CA 0.442 55.237 54.840 -0.075 0.000 0.804 324 L CB -0.384 41.660 42.059 -0.025 0.000 0.937 324 L HN 0.294 nan 8.230 nan 0.000 0.450 325 S N 0.437 116.102 115.700 -0.058 0.000 2.359 325 S HA -0.169 4.304 4.470 0.005 0.000 0.224 325 S C 1.949 176.519 174.600 -0.051 0.000 1.035 325 S CA 1.560 59.728 58.200 -0.053 0.000 1.018 325 S CB -0.595 62.576 63.200 -0.050 0.000 0.876 325 S HN 0.600 nan 8.310 nan 0.000 0.448 326 G N 0.730 109.503 108.800 -0.045 0.000 2.572 326 G HA2 0.048 4.011 3.960 0.005 0.000 0.216 326 G HA3 0.048 4.011 3.960 0.005 0.000 0.216 326 G C 1.147 176.003 174.900 -0.073 0.000 1.133 326 G CA 0.143 45.221 45.100 -0.035 0.000 0.791 326 G HN 0.447 nan 8.290 nan 0.000 0.538 327 L N 0.207 121.376 121.223 -0.091 0.000 2.509 327 L HA 0.159 4.502 4.340 0.005 0.000 0.222 327 L C 0.642 177.472 176.870 -0.067 0.000 1.123 327 L CA -0.243 54.540 54.840 -0.095 0.000 0.856 327 L CB -0.010 41.988 42.059 -0.103 0.000 0.985 327 L HN 0.019 nan 8.230 nan 0.000 0.456 328 D N 1.660 122.025 120.400 -0.059 0.000 2.401 328 D HA -0.073 4.570 4.640 0.005 0.000 0.254 328 D C 1.262 177.536 176.300 -0.044 0.000 1.192 328 D CA 0.074 54.042 54.000 -0.053 0.000 0.885 328 D CB 1.093 41.860 40.800 -0.056 0.000 1.147 328 D HN 0.383 nan 8.370 nan 0.000 0.478 329 E N 3.378 123.555 120.200 -0.039 0.000 2.265 329 E HA -0.213 4.140 4.350 0.005 0.000 0.196 329 E C 1.113 177.697 176.600 -0.026 0.000 0.996 329 E CA 0.759 57.142 56.400 -0.029 0.000 0.832 329 E CB -0.053 29.632 29.700 -0.025 0.000 0.756 329 E HN 0.438 nan 8.360 nan 0.000 0.491 330 R N 0.534 121.014 120.500 -0.032 0.000 2.280 330 R HA 0.026 4.369 4.340 0.005 0.000 0.207 330 R C 1.643 177.927 176.300 -0.027 0.000 1.043 330 R CA 1.036 57.119 56.100 -0.029 0.000 1.006 330 R CB 0.040 30.320 30.300 -0.035 0.000 0.885 330 R HN 0.362 nan 8.270 nan 0.000 0.467 331 E N -0.159 120.023 120.200 -0.030 0.000 2.244 331 E HA 0.114 4.467 4.350 0.005 0.000 0.196 331 E C -0.106 176.483 176.600 -0.018 0.000 0.939 331 E CA 0.279 56.663 56.400 -0.027 0.000 0.884 331 E CB 0.540 30.219 29.700 -0.035 0.000 0.850 331 E HN 0.206 nan 8.360 nan 0.000 0.481 332 N N 0.562 119.251 118.700 -0.019 0.000 2.454 332 N HA 0.289 5.032 4.740 0.005 0.000 0.291 332 N C -1.101 174.404 175.510 -0.008 0.000 1.079 332 N CA -0.174 52.870 53.050 -0.011 0.000 0.893 332 N CB 2.128 40.605 38.487 -0.015 0.000 1.512 332 N HN -0.024 nan 8.380 nan 0.000 0.497 333 A N 0.512 123.334 122.820 0.002 0.000 2.483 333 A HA 0.210 4.533 4.320 0.005 0.000 0.238 333 A C 0.794 178.388 177.584 0.017 0.000 1.070 333 A CA 0.039 52.079 52.037 0.005 0.000 0.770 333 A CB -0.211 18.794 19.000 0.009 0.000 1.008 333 A HN 0.977 nan 8.150 nan 0.000 0.497 334 C N 1.684 120.990 119.300 0.011 0.000 3.727 334 C HA -0.099 4.364 4.460 0.005 0.000 0.293 334 C C -0.453 174.558 174.990 0.035 0.000 1.339 334 C CA 0.028 59.061 59.018 0.025 0.000 2.150 334 C CB -2.368 25.394 27.740 0.037 0.000 1.383 334 C HN 0.858 nan 8.230 nan 0.000 0.614 335 P HA -0.159 nan 4.420 nan 0.000 0.220 335 P C 1.384 178.637 177.300 -0.077 0.000 1.148 335 P CA 1.533 64.608 63.100 -0.042 0.000 0.803 335 P CB 0.010 31.678 31.700 -0.053 0.000 0.782 336 M N -1.516 118.056 119.600 -0.047 0.000 2.595 336 M HA 0.043 4.526 4.480 0.005 0.000 0.248 336 M C 0.850 177.126 176.300 -0.040 0.000 1.119 336 M CA 0.243 55.499 55.300 -0.074 0.000 1.079 336 M CB -1.898 30.684 32.600 -0.031 0.000 1.472 336 M HN 0.047 nan 8.290 nan 0.000 0.501 337 H N 0.766 119.783 119.070 -0.088 0.000 2.646 337 H HA 0.365 4.924 4.556 0.005 0.000 0.325 337 H C -0.971 174.291 175.328 -0.111 0.000 1.075 337 H CA -0.319 55.694 56.048 -0.058 0.000 1.421 337 H CB 0.800 30.550 29.762 -0.019 0.000 1.461 337 H HN -0.153 nan 8.280 nan 0.000 0.525 338 V N 6.010 125.580 119.914 -0.572 0.000 2.385 338 V HA 0.123 4.246 4.120 0.005 0.000 0.269 338 V C -0.038 175.638 176.094 -0.698 0.000 1.043 338 V CA -0.246 61.685 62.300 -0.614 0.000 0.906 338 V CB 0.754 32.100 31.823 -0.796 0.000 0.995 338 V HN 0.817 nan 8.190 nan 0.000 0.467 339 D N 4.255 124.392 120.400 -0.438 0.000 2.469 339 D HA 0.345 4.988 4.640 0.005 0.000 0.251 339 D C 0.443 176.758 176.300 0.025 0.000 1.173 339 D CA -0.576 53.284 54.000 -0.233 0.000 0.882 339 D CB 1.059 41.810 40.800 -0.082 0.000 1.129 339 D HN 0.224 nan 8.370 nan 0.000 0.549 340 F N 1.450 121.437 119.950 0.063 0.000 2.451 340 F HA -0.059 4.471 4.527 0.005 0.000 0.299 340 F C 2.431 178.263 175.800 0.054 0.000 1.101 340 F CA 0.730 58.773 58.000 0.071 0.000 1.436 340 F CB -0.727 38.339 39.000 0.110 0.000 1.074 340 F HN 0.382 nan 8.300 nan 0.000 0.553 341 S N -0.647 115.178 115.700 0.208 0.000 2.577 341 S HA 0.081 4.554 4.470 0.005 0.000 0.219 341 S C 0.894 175.555 174.600 0.101 0.000 0.962 341 S CA -0.602 57.680 58.200 0.136 0.000 0.921 341 S CB -0.378 62.886 63.200 0.106 0.000 0.789 341 S HN 0.220 nan 8.310 nan 0.000 0.497 342 R N 1.545 122.105 120.500 0.100 0.000 2.504 342 R HA 0.027 4.370 4.340 0.005 0.000 0.291 342 R C 0.986 177.327 176.300 0.069 0.000 0.974 342 R CA 0.192 56.337 56.100 0.075 0.000 1.077 342 R CB 0.357 30.696 30.300 0.064 0.000 0.926 342 R HN 0.363 nan 8.270 nan 0.000 0.407 343 Q N 2.630 122.463 119.800 0.055 0.000 2.187 343 Q HA -0.069 4.274 4.340 0.005 0.000 0.199 343 Q C 0.157 176.183 176.000 0.043 0.000 0.957 343 Q CA 1.355 57.186 55.803 0.048 0.000 0.857 343 Q CB 0.186 28.948 28.738 0.040 0.000 0.929 343 Q HN 0.431 nan 8.270 nan 0.000 0.453 344 K N 0.810 121.233 120.400 0.038 0.000 2.621 344 K HA 0.297 4.620 4.320 0.005 0.000 0.233 344 K C -1.352 175.268 176.600 0.034 0.000 0.972 344 K CA -0.205 56.101 56.287 0.031 0.000 0.988 344 K CB 1.283 33.795 32.500 0.021 0.000 1.187 344 K HN -0.228 nan 8.250 nan 0.000 0.471 345 V N 3.476 123.419 119.914 0.049 0.000 2.338 345 V HA 0.113 4.236 4.120 0.005 0.000 0.255 345 V C -0.103 176.027 176.094 0.060 0.000 1.082 345 V CA -0.222 62.121 62.300 0.072 0.000 0.951 345 V CB 0.650 32.543 31.823 0.115 0.000 1.102 345 V HN 0.653 nan 8.190 nan 0.000 0.489 346 S N 4.655 120.372 115.700 0.028 0.000 2.475 346 S HA 0.648 5.121 4.470 0.005 0.000 0.281 346 S C -0.311 174.302 174.600 0.022 0.000 1.198 346 S CA -0.409 57.776 58.200 -0.024 0.000 1.063 346 S CB 0.404 63.589 63.200 -0.025 0.000 0.972 346 S HN 1.072 nan 8.310 nan 0.000 0.486 347 H N -1.071 117.976 119.070 -0.040 0.000 2.967 347 H HA 0.564 5.123 4.556 0.005 0.000 0.318 347 H C -0.534 174.762 175.328 -0.052 0.000 1.375 347 H CA -0.875 55.130 56.048 -0.071 0.000 1.132 347 H CB 0.564 30.264 29.762 -0.104 0.000 1.848 347 H HN 0.327 nan 8.280 nan 0.000 0.524 348 T N -2.049 112.574 114.554 0.114 0.000 3.448 348 T HA 0.184 4.537 4.350 0.005 0.000 0.271 348 T C 0.368 175.124 174.700 0.093 0.000 1.002 348 T CA 0.051 62.202 62.100 0.085 0.000 0.995 348 T CB -0.388 68.487 68.868 0.013 0.000 1.153 348 T HN 0.629 nan 8.240 nan 0.000 0.510 349 T N 1.226 115.899 114.554 0.198 0.000 2.833 349 T HA 0.059 4.412 4.350 0.005 0.000 0.269 349 T C 0.433 174.926 174.700 -0.346 0.000 1.054 349 T CA 1.149 63.085 62.100 -0.273 0.000 1.135 349 T CB -0.355 68.076 68.868 -0.728 0.000 0.869 349 T HN 0.490 nan 8.240 nan 0.000 0.466 350 F N 1.248 121.209 119.950 0.017 0.000 2.660 350 F HA 0.477 5.007 4.527 0.005 0.000 0.297 350 F C 1.574 177.340 175.800 -0.055 0.000 1.132 350 F CA -0.362 57.614 58.000 -0.039 0.000 1.372 350 F CB -0.513 38.466 39.000 -0.035 0.000 1.003 350 F HN 0.275 nan 8.300 nan 0.000 0.524 351 G N 0.051 108.879 108.800 0.046 0.000 2.660 351 G HA2 -0.074 3.889 3.960 0.005 0.000 0.247 351 G HA3 -0.074 3.889 3.960 0.005 0.000 0.247 351 G C -1.463 173.436 174.900 -0.001 0.000 1.328 351 G CA -0.654 44.388 45.100 -0.097 0.000 0.884 351 G HN 0.535 nan 8.290 nan 0.000 0.531 352 H N -1.067 117.866 119.070 -0.228 0.000 3.094 352 H HA 0.682 5.241 4.556 0.005 0.000 0.346 352 H C 0.562 175.894 175.328 0.007 0.000 1.238 352 H CA 1.872 57.882 56.048 -0.064 0.000 1.209 352 H CB 1.310 31.083 29.762 0.019 0.000 1.911 352 H HN 2.661 nan 8.280 nan 0.000 0.540 353 G N 1.089 109.639 108.800 -0.417 0.000 2.527 353 G HA2 -0.249 3.714 3.960 0.005 0.000 0.227 353 G HA3 -0.249 3.714 3.960 0.005 0.000 0.227 353 G C 1.050 175.916 174.900 -0.056 0.000 1.291 353 G CA 0.545 45.568 45.100 -0.128 0.000 0.904 353 G HN 1.397 nan 8.290 nan 0.000 0.577 354 S N -0.978 114.726 115.700 0.006 0.000 2.515 354 S HA 0.020 4.493 4.470 0.005 0.000 0.231 354 S C 1.278 175.746 174.600 -0.220 0.000 0.987 354 S CA 1.663 59.786 58.200 -0.128 0.000 0.936 354 S CB -0.205 62.853 63.200 -0.237 0.000 0.766 354 S HN 0.726 nan 8.310 nan 0.000 0.528 355 H N 0.866 119.918 119.070 -0.031 0.000 2.519 355 H HA 0.376 4.936 4.556 0.006 0.000 0.289 355 H C 0.047 175.351 175.328 -0.040 0.000 1.040 355 H CA -0.370 55.663 56.048 -0.025 0.000 1.165 355 H CB -0.044 29.712 29.762 -0.011 0.000 1.462 355 H HN 0.371 nan 8.280 nan 0.000 0.555 356 L N 1.455 122.690 121.223 0.018 0.000 2.653 356 L HA -0.133 4.210 4.340 0.005 0.000 0.288 356 L C 0.994 177.863 176.870 -0.001 0.000 1.243 356 L CA 0.057 54.898 54.840 0.002 0.000 0.906 356 L CB 0.185 42.227 42.059 -0.028 0.000 1.154 356 L HN 0.355 nan 8.230 nan 0.000 0.498 357 C N 5.252 124.560 119.300 0.014 0.000 2.437 357 C HA -0.040 4.423 4.460 0.005 0.000 0.399 357 C C 1.802 176.708 174.990 -0.139 0.000 1.478 357 C CA -0.247 58.755 59.018 -0.026 0.000 1.538 357 C CB -0.840 26.914 27.740 0.023 0.000 2.506 357 C HN 0.783 nan 8.230 nan 0.000 0.603 358 L N 5.031 126.206 121.223 -0.079 0.000 2.418 358 L HA 0.163 4.506 4.340 0.005 0.000 0.218 358 L C 2.420 179.213 176.870 -0.128 0.000 1.125 358 L CA 1.194 55.984 54.840 -0.083 0.000 0.835 358 L CB -0.393 41.663 42.059 -0.005 0.000 0.953 358 L HN 0.967 nan 8.230 nan 0.000 0.454 359 G N -0.384 108.332 108.800 -0.140 0.000 2.985 359 G HA2 -0.095 3.868 3.960 0.005 0.000 0.209 359 G HA3 -0.095 3.868 3.960 0.005 0.000 0.209 359 G C 1.377 176.102 174.900 -0.293 0.000 1.165 359 G CA -0.003 45.019 45.100 -0.129 0.000 0.776 359 G HN 0.529 nan 8.290 nan 0.000 0.541 360 Q N -0.197 119.230 119.800 -0.620 0.000 2.170 360 Q HA -0.150 4.193 4.340 0.005 0.000 0.203 360 Q C 1.772 177.334 176.000 -0.729 0.000 0.976 360 Q CA 1.169 56.295 55.803 -1.128 0.000 0.858 360 Q CB -0.484 27.146 28.738 -1.847 0.000 0.907 360 Q HN 0.471 nan 8.270 nan 0.000 0.433 361 H N 0.555 119.469 119.070 -0.260 0.000 2.363 361 H HA -0.045 4.514 4.556 0.005 0.000 0.301 361 H C 2.178 177.464 175.328 -0.070 0.000 1.074 361 H CA 1.248 57.215 56.048 -0.135 0.000 1.354 361 H CB -0.209 29.497 29.762 -0.093 0.000 1.397 361 H HN 0.246 nan 8.280 nan 0.000 0.516 362 L N 1.317 122.554 121.223 0.024 0.000 2.046 362 L HA -0.084 4.259 4.340 0.005 0.000 0.208 362 L C 2.539 179.427 176.870 0.030 0.000 1.077 362 L CA 1.835 56.692 54.840 0.028 0.000 0.747 362 L CB -0.903 41.169 42.059 0.021 0.000 0.896 362 L HN 0.185 nan 8.230 nan 0.000 0.432 363 A N -0.412 122.408 122.820 -0.001 0.000 1.858 363 A HA -0.227 4.096 4.320 0.005 0.000 0.216 363 A C 2.440 180.100 177.584 0.127 0.000 1.190 363 A CA 1.874 53.958 52.037 0.078 0.000 0.617 363 A CB -0.594 18.489 19.000 0.138 0.000 0.827 363 A HN 0.497 nan 8.150 nan 0.000 0.443 364 R N -0.960 119.592 120.500 0.086 0.000 2.096 364 R HA -0.090 4.253 4.340 0.005 0.000 0.235 364 R C 2.445 178.830 176.300 0.142 0.000 1.127 364 R CA 1.264 57.440 56.100 0.127 0.000 0.968 364 R CB -0.287 30.074 30.300 0.101 0.000 0.861 364 R HN 0.413 nan 8.270 nan 0.000 0.440 365 R N 0.869 121.444 120.500 0.126 0.000 2.081 365 R HA -0.133 4.210 4.340 0.005 0.000 0.235 365 R C 2.019 178.446 176.300 0.211 0.000 1.131 365 R CA 1.374 57.559 56.100 0.142 0.000 0.960 365 R CB -0.312 30.056 30.300 0.112 0.000 0.856 365 R HN 0.445 nan 8.270 nan 0.000 0.436 366 E N 0.367 120.704 120.200 0.228 0.000 2.110 366 E HA -0.125 4.228 4.350 0.005 0.000 0.193 366 E C 2.110 178.992 176.600 0.469 0.000 0.988 366 E CA 0.927 57.560 56.400 0.389 0.000 0.804 366 E CB -0.119 29.707 29.700 0.211 0.000 0.745 366 E HN 0.293 nan 8.360 nan 0.000 0.458 367 I N 0.792 121.567 120.570 0.341 0.000 2.163 367 I HA -0.263 3.910 4.170 0.005 0.000 0.240 367 I C 2.327 178.590 176.117 0.244 0.000 1.081 367 I CA 1.053 62.553 61.300 0.332 0.000 1.353 367 I CB -0.158 38.046 38.000 0.340 0.000 1.054 367 I HN 0.081 nan 8.210 nan 0.000 0.407 368 I N -0.097 120.592 120.570 0.197 0.000 2.226 368 I HA -0.242 3.931 4.170 0.005 0.000 0.245 368 I C 2.510 178.707 176.117 0.133 0.000 1.100 368 I CA 1.082 62.464 61.300 0.137 0.000 1.374 368 I CB -0.283 37.784 38.000 0.112 0.000 1.057 368 I HN 0.023 nan 8.210 nan 0.000 0.413 369 V N 0.500 120.518 119.914 0.174 0.000 2.343 369 V HA -0.296 3.827 4.120 0.005 0.000 0.247 369 V C 2.508 178.666 176.094 0.107 0.000 1.051 369 V CA 2.485 64.878 62.300 0.155 0.000 1.036 369 V CB -0.913 31.050 31.823 0.234 0.000 0.654 369 V HN 0.468 nan 8.190 nan 0.000 0.451 370 T N 0.441 115.076 114.554 0.134 0.000 2.684 370 T HA -0.159 4.194 4.350 0.005 0.000 0.267 370 T C 1.883 176.617 174.700 0.057 0.000 1.036 370 T CA 1.678 63.816 62.100 0.063 0.000 1.148 370 T CB -0.321 68.652 68.868 0.175 0.000 0.863 370 T HN 0.296 nan 8.240 nan 0.000 0.436 371 L N 0.553 121.823 121.223 0.079 0.000 2.046 371 L HA -0.125 4.218 4.340 0.005 0.000 0.208 371 L C 2.644 179.562 176.870 0.080 0.000 1.077 371 L CA 1.503 56.382 54.840 0.065 0.000 0.747 371 L CB -0.452 41.639 42.059 0.054 0.000 0.896 371 L HN 0.229 nan 8.230 nan 0.000 0.432 372 K N -0.059 120.381 120.400 0.066 0.000 2.025 372 K HA -0.163 4.160 4.320 0.005 0.000 0.207 372 K C 2.048 178.671 176.600 0.039 0.000 1.049 372 K CA 1.239 57.557 56.287 0.051 0.000 0.933 372 K CB 0.114 32.641 32.500 0.046 0.000 0.714 372 K HN 0.110 nan 8.250 nan 0.000 0.438 373 E N -0.101 120.117 120.200 0.031 0.000 2.216 373 E HA -0.171 4.182 4.350 0.005 0.000 0.192 373 E C 1.662 178.230 176.600 -0.054 0.000 0.988 373 E CA 0.577 56.969 56.400 -0.012 0.000 0.834 373 E CB -0.273 29.418 29.700 -0.016 0.000 0.772 373 E HN 0.521 nan 8.360 nan 0.000 0.479 374 W N 1.309 122.483 121.300 -0.210 0.000 2.407 374 W HA -0.066 4.597 4.660 0.006 0.000 0.305 374 W C 1.706 178.093 176.519 -0.221 0.000 1.196 374 W CA 0.872 58.036 57.345 -0.303 0.000 1.311 374 W CB -0.269 28.953 29.460 -0.396 0.000 1.135 374 W HN 0.018 nan 8.180 nan 0.000 0.514 375 L N 0.371 121.684 121.223 0.151 0.000 2.291 375 L HA -0.169 4.174 4.340 0.005 0.000 0.214 375 L C 2.342 179.212 176.870 0.001 0.000 1.120 375 L CA 1.365 56.282 54.840 0.129 0.000 0.799 375 L CB -1.054 41.103 42.059 0.163 0.000 0.925 375 L HN -0.162 nan 8.230 nan 0.000 0.446 376 T N -0.535 113.997 114.554 -0.038 0.000 2.788 376 T HA -0.159 4.194 4.350 0.005 0.000 0.268 376 T C 2.036 176.663 174.700 -0.121 0.000 1.044 376 T CA 1.371 63.434 62.100 -0.061 0.000 1.139 376 T CB -0.039 68.798 68.868 -0.052 0.000 0.867 376 T HN 0.347 nan 8.240 nan 0.000 0.454 377 R N -0.315 120.048 120.500 -0.229 0.000 2.167 377 R HA 0.361 4.704 4.340 0.005 0.000 0.201 377 R C 0.458 176.518 176.300 -0.400 0.000 1.024 377 R CA 0.489 56.408 56.100 -0.302 0.000 1.053 377 R CB 0.564 30.634 30.300 -0.382 0.000 0.987 377 R HN 0.290 nan 8.270 nan 0.000 0.493 378 I N 2.416 122.649 120.570 -0.561 0.000 2.862 378 I HA 0.200 4.373 4.170 0.005 0.000 0.285 378 I C -2.001 174.026 176.117 -0.150 0.000 1.339 378 I CA -1.568 59.350 61.300 -0.636 0.000 1.002 378 I CB 1.924 39.041 38.000 -1.472 0.000 1.618 378 I HN -0.125 nan 8.210 nan 0.000 0.593 379 P HA -0.062 nan 4.420 nan 0.000 0.225 379 P C 0.121 177.529 177.300 0.180 0.000 1.156 379 P CA 1.131 64.303 63.100 0.121 0.000 0.787 379 P CB 0.307 32.033 31.700 0.044 0.000 0.802 380 D N -0.378 120.132 120.400 0.184 0.000 2.549 380 D HA 0.473 5.116 4.640 0.005 0.000 0.251 380 D C -0.905 175.585 176.300 0.317 0.000 1.153 380 D CA -0.723 53.357 54.000 0.133 0.000 0.861 380 D CB 0.822 41.672 40.800 0.082 0.000 1.207 380 D HN -0.073 nan 8.370 nan 0.000 0.543 381 F N 0.395 120.413 119.950 0.113 0.000 2.711 381 F HA 0.819 5.349 4.527 0.005 0.000 0.313 381 F C -1.166 174.715 175.800 0.135 0.000 1.141 381 F CA -0.903 57.227 58.000 0.217 0.000 0.941 381 F CB 1.244 40.411 39.000 0.279 0.000 1.349 381 F HN 0.140 nan 8.300 nan 0.000 0.464 382 S N 0.979 116.859 115.700 0.301 0.000 2.638 382 S HA 0.581 5.054 4.470 0.005 0.000 0.274 382 S C -1.168 173.540 174.600 0.180 0.000 1.157 382 S CA -0.862 57.403 58.200 0.108 0.000 0.826 382 S CB 1.777 65.012 63.200 0.059 0.000 1.139 382 S HN 0.623 nan 8.310 nan 0.000 0.474 383 I N 2.012 122.633 120.570 0.085 0.000 2.752 383 I HA 0.164 4.337 4.170 0.005 0.000 0.287 383 I C 1.136 177.299 176.117 0.076 0.000 1.188 383 I CA -0.135 61.213 61.300 0.079 0.000 1.427 383 I CB -0.342 37.678 38.000 0.033 0.000 1.365 383 I HN 0.868 nan 8.210 nan 0.000 0.585 384 A N 8.676 131.541 122.820 0.076 0.000 2.520 384 A HA 0.254 4.577 4.320 0.005 0.000 0.235 384 A C -2.061 175.542 177.584 0.031 0.000 1.065 384 A CA -0.743 51.324 52.037 0.050 0.000 0.764 384 A CB -0.917 18.108 19.000 0.041 0.000 1.002 384 A HN 0.542 nan 8.150 nan 0.000 0.502 385 P HA 0.208 nan 4.420 nan 0.000 0.261 385 P C 1.007 178.314 177.300 0.012 0.000 1.183 385 P CA 1.894 65.002 63.100 0.013 0.000 0.761 385 P CB 0.377 32.081 31.700 0.006 0.000 0.785 386 G N 2.178 110.985 108.800 0.010 0.000 2.168 386 G HA2 -0.212 3.751 3.960 0.005 0.000 0.263 386 G HA3 -0.212 3.751 3.960 0.005 0.000 0.263 386 G C 0.436 175.343 174.900 0.011 0.000 0.977 386 G CA 0.059 45.164 45.100 0.009 0.000 0.659 386 G HN 0.866 nan 8.290 nan 0.000 0.533 387 A N -0.512 122.317 122.820 0.015 0.000 2.363 387 A HA 0.716 5.039 4.320 0.005 0.000 0.270 387 A C 0.238 177.831 177.584 0.014 0.000 1.121 387 A CA 0.143 52.191 52.037 0.019 0.000 0.800 387 A CB 0.451 19.468 19.000 0.028 0.000 1.052 387 A HN 0.537 nan 8.150 nan 0.000 0.493 388 Q N 1.849 121.656 119.800 0.013 0.000 2.341 388 Q HA 0.473 4.816 4.340 0.005 0.000 0.268 388 Q C -0.763 175.240 176.000 0.006 0.000 1.013 388 Q CA -0.404 55.402 55.803 0.005 0.000 0.798 388 Q CB 1.945 30.684 28.738 0.002 0.000 1.253 388 Q HN 0.598 nan 8.270 nan 0.000 0.457 389 I N 2.539 123.107 120.570 -0.003 0.000 2.416 389 I HA 0.130 4.303 4.170 0.005 0.000 0.288 389 I C 0.068 176.169 176.117 -0.026 0.000 1.051 389 I CA -0.243 61.063 61.300 0.010 0.000 1.375 389 I CB 0.714 38.732 38.000 0.031 0.000 1.407 389 I HN 0.656 nan 8.210 nan 0.000 0.516 390 Q N 6.714 126.538 119.800 0.040 0.000 2.307 390 Q HA 0.337 4.680 4.340 0.005 0.000 0.262 390 Q C -0.944 175.181 176.000 0.209 0.000 0.961 390 Q CA -0.235 55.602 55.803 0.058 0.000 0.882 390 Q CB 0.983 29.758 28.738 0.062 0.000 1.264 390 Q HN 0.581 nan 8.270 nan 0.000 0.446 391 H N 1.823 120.959 119.070 0.110 0.000 2.517 391 H HA 0.570 5.129 4.556 0.004 0.000 0.346 391 H C -0.477 174.933 175.328 0.137 0.000 1.222 391 H CA -1.070 55.071 56.048 0.154 0.000 1.314 391 H CB 1.401 31.326 29.762 0.272 0.000 1.609 391 H HN 0.551 nan 8.280 nan 0.000 0.571 392 K N 0.216 120.783 120.400 0.278 0.000 2.464 392 K HA 0.536 4.859 4.320 0.005 0.000 0.253 392 K C -1.258 175.481 176.600 0.232 0.000 0.933 392 K CA -0.914 55.495 56.287 0.202 0.000 0.801 392 K CB 2.561 35.138 32.500 0.129 0.000 1.271 392 K HN 0.359 nan 8.250 nan 0.000 0.430 393 S N 0.356 116.194 115.700 0.231 0.000 2.532 393 S HA 0.905 5.378 4.470 0.005 0.000 0.301 393 S C -0.462 174.265 174.600 0.212 0.000 1.083 393 S CA 0.202 58.569 58.200 0.280 0.000 1.025 393 S CB 1.490 64.899 63.200 0.349 0.000 1.056 393 S HN 0.995 nan 8.310 nan 0.000 0.494 394 G N 2.377 111.266 108.800 0.149 0.000 2.435 394 G HA2 0.233 4.196 3.960 0.005 0.000 0.228 394 G HA3 0.233 4.196 3.960 0.005 0.000 0.228 394 G C 0.283 175.127 174.900 -0.093 0.000 1.198 394 G CA -0.279 44.801 45.100 -0.035 0.000 0.948 394 G HN 0.607 nan 8.290 nan 0.000 0.487 395 I N 0.077 120.590 120.570 -0.096 0.000 2.226 395 I HA -0.001 4.172 4.170 0.005 0.000 0.245 395 I C 0.510 176.566 176.117 -0.101 0.000 1.100 395 I CA 1.239 62.458 61.300 -0.135 0.000 1.374 395 I CB -0.107 37.718 38.000 -0.292 0.000 1.057 395 I HN 0.032 nan 8.210 nan 0.000 0.413 396 V N 0.348 120.226 119.914 -0.059 0.000 2.487 396 V HA 0.294 4.417 4.120 0.005 0.000 0.298 396 V C -0.071 176.039 176.094 0.027 0.000 1.028 396 V CA -0.653 61.630 62.300 -0.029 0.000 0.860 396 V CB 1.592 33.407 31.823 -0.013 0.000 0.991 396 V HN 0.051 nan 8.190 nan 0.000 0.427 397 S N 2.261 117.994 115.700 0.055 0.000 2.652 397 S HA 0.892 5.365 4.470 0.005 0.000 0.270 397 S C 0.434 175.191 174.600 0.262 0.000 1.243 397 S CA 0.121 58.421 58.200 0.167 0.000 0.999 397 S CB 1.748 65.038 63.200 0.150 0.000 0.973 397 S HN 1.169 nan 8.310 nan 0.000 0.544 398 G N -0.412 108.503 108.800 0.192 0.000 2.706 398 G HA2 0.569 4.532 3.960 0.005 0.000 0.307 398 G HA3 0.569 4.532 3.960 0.005 0.000 0.307 398 G C -1.891 172.787 174.900 -0.370 0.000 1.307 398 G CA -0.478 44.500 45.100 -0.203 0.000 0.790 398 G HN 0.625 nan 8.290 nan 0.000 0.503 399 V N 0.871 120.507 119.914 -0.464 0.000 2.487 399 V HA 0.299 4.422 4.120 0.005 0.000 0.298 399 V C 0.921 176.972 176.094 -0.072 0.000 1.028 399 V CA -0.400 61.749 62.300 -0.252 0.000 0.860 399 V CB 1.368 32.959 31.823 -0.387 0.000 0.991 399 V HN 0.871 nan 8.190 nan 0.000 0.427 400 Q N 2.850 122.670 119.800 0.033 0.000 2.079 400 Q HA 0.145 4.488 4.340 0.005 0.000 0.200 400 Q C 0.656 176.671 176.000 0.025 0.000 0.974 400 Q CA 1.552 57.374 55.803 0.032 0.000 0.840 400 Q CB 0.289 29.060 28.738 0.056 0.000 0.898 400 Q HN 0.887 nan 8.270 nan 0.000 0.430 401 A N 0.184 123.027 122.820 0.039 0.000 2.589 401 A HA 0.550 4.873 4.320 0.005 0.000 0.296 401 A C -1.869 175.751 177.584 0.060 0.000 1.062 401 A CA -0.603 51.462 52.037 0.046 0.000 0.686 401 A CB 1.576 20.603 19.000 0.046 0.000 1.282 401 A HN 0.108 nan 8.150 nan 0.000 0.404 402 L N 3.161 124.435 121.223 0.086 0.000 2.481 402 L HA 0.483 4.826 4.340 0.005 0.000 0.255 402 L C -2.632 174.317 176.870 0.133 0.000 1.192 402 L CA -1.525 53.372 54.840 0.096 0.000 0.924 402 L CB 1.720 43.834 42.059 0.092 0.000 1.179 402 L HN 0.440 nan 8.230 nan 0.000 0.491 403 P HA 0.245 nan 4.420 nan 0.000 0.282 403 P C -0.933 176.452 177.300 0.141 0.000 1.274 403 P CA 0.062 63.231 63.100 0.115 0.000 0.770 403 P CB 0.981 32.725 31.700 0.072 0.000 0.867 404 L N 3.994 125.345 121.223 0.213 0.000 2.330 404 L HA 0.713 5.056 4.340 0.005 0.000 0.271 404 L C 0.563 177.589 176.870 0.259 0.000 1.013 404 L CA -1.208 53.821 54.840 0.316 0.000 0.816 404 L CB 2.134 44.485 42.059 0.487 0.000 1.287 404 L HN 0.216 nan 8.230 nan 0.000 0.435 405 V N -1.314 118.779 119.914 0.297 0.000 3.040 405 V HA 0.818 4.941 4.120 0.005 0.000 0.312 405 V C -1.631 174.694 176.094 0.384 0.000 1.115 405 V CA -0.616 61.732 62.300 0.081 0.000 0.998 405 V CB 1.848 33.671 31.823 -0.000 0.000 1.042 405 V HN 0.977 nan 8.190 nan 0.000 0.433 406 W N 0.385 121.754 121.300 0.116 0.000 3.059 406 W HA 0.709 5.372 4.660 0.005 0.000 0.329 406 W C -1.688 174.867 176.519 0.059 0.000 1.246 406 W CA -0.678 56.734 57.345 0.112 0.000 1.190 406 W CB 0.840 30.393 29.460 0.154 0.000 1.423 406 W HN 0.688 nan 8.180 nan 0.000 0.571 407 D N 2.293 122.847 120.400 0.256 0.000 2.316 407 D HA 0.320 4.963 4.640 0.005 0.000 0.245 407 D C -1.401 175.044 176.300 0.241 0.000 1.171 407 D CA -2.375 51.711 54.000 0.144 0.000 0.856 407 D CB 1.797 42.664 40.800 0.110 0.000 1.090 407 D HN 0.072 nan 8.370 nan 0.000 0.476 408 P HA -0.124 nan 4.420 nan 0.000 0.218 408 P C 0.912 178.289 177.300 0.129 0.000 1.146 408 P CA 1.165 64.386 63.100 0.202 0.000 0.813 408 P CB 0.165 31.924 31.700 0.098 0.000 0.778 409 A N -0.511 122.363 122.820 0.089 0.000 2.125 409 A HA -0.140 4.183 4.320 0.005 0.000 0.219 409 A C 1.989 179.609 177.584 0.059 0.000 1.156 409 A CA 2.050 54.123 52.037 0.059 0.000 0.671 409 A CB -1.626 17.400 19.000 0.043 0.000 0.794 409 A HN 0.363 nan 8.150 nan 0.000 0.459 410 T N -2.744 111.861 114.554 0.086 0.000 3.086 410 T HA 0.190 4.543 4.350 0.005 0.000 0.250 410 T C 0.789 175.512 174.700 0.040 0.000 1.074 410 T CA 0.641 62.782 62.100 0.067 0.000 0.988 410 T CB -0.741 68.181 68.868 0.090 0.000 0.988 410 T HN 0.511 nan 8.240 nan 0.000 0.530 411 T N -0.424 114.152 114.554 0.037 0.000 2.897 411 T HA 0.683 5.036 4.350 0.005 0.000 0.278 411 T C -0.759 173.918 174.700 -0.039 0.000 0.981 411 T CA -0.877 61.202 62.100 -0.035 0.000 0.973 411 T CB 1.849 70.691 68.868 -0.044 0.000 1.092 411 T HN 0.186 nan 8.240 nan 0.000 0.543 412 K N 0.306 120.659 120.400 -0.079 0.000 2.578 412 K HA 0.651 4.974 4.320 0.005 0.000 0.250 412 K C -0.774 175.780 176.600 -0.077 0.000 0.955 412 K CA -0.476 55.774 56.287 -0.061 0.000 0.825 412 K CB 1.434 33.901 32.500 -0.055 0.000 1.151 412 K HN 0.953 nan 8.250 nan 0.000 0.432 413 A N 3.963 126.752 122.820 -0.052 0.000 2.409 413 A HA 0.444 4.767 4.320 0.005 0.000 0.267 413 A C -0.063 177.496 177.584 -0.042 0.000 1.127 413 A CA -0.511 51.496 52.037 -0.050 0.000 0.795 413 A CB 0.282 19.264 19.000 -0.030 0.000 1.061 413 A HN 0.550 nan 8.150 nan 0.000 0.502 414 V N 0.000 119.886 119.914 -0.047 0.000 2.409 414 V HA 0.000 4.123 4.120 0.005 0.000 0.244 414 V CA 0.000 62.280 62.300 -0.034 0.000 1.235 414 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 414 V HN 0.000 nan 8.190 nan 0.000 0.556