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 1uyu_1_B 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 HRQELIQRPE RIPAACEELL RRFSLVADGR 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 0.000 175.504 175.510 -0.010 0.000 1.280 10 N CA 0.000 53.044 53.050 -0.011 0.000 0.885 10 N CB 0.000 38.477 38.487 -0.016 0.000 1.341 11 L N 1.717 122.935 121.223 -0.009 0.000 2.264 11 L HA 0.796 5.145 4.340 0.014 0.000 0.289 11 L C 0.536 177.417 176.870 0.018 0.000 1.044 11 L CA -1.091 53.748 54.840 -0.003 0.000 0.807 11 L CB 0.651 42.704 42.059 -0.009 0.000 1.192 11 L HN 0.356 nan 8.230 nan 0.000 0.425 12 A N 6.591 129.433 122.820 0.038 0.000 2.462 12 A HA 0.567 4.895 4.320 0.014 0.000 0.243 12 A C -2.130 175.496 177.584 0.071 0.000 1.076 12 A CA -0.904 51.170 52.037 0.062 0.000 0.773 12 A CB -0.613 18.443 19.000 0.093 0.000 1.010 12 A HN 0.586 nan 8.150 nan 0.000 0.493 13 P HA 0.153 nan 4.420 nan 0.000 0.268 13 P C -0.386 176.924 177.300 0.016 0.000 1.204 13 P CA -0.306 62.808 63.100 0.024 0.000 0.768 13 P CB 0.279 31.986 31.700 0.012 0.000 0.842 14 L N 6.935 128.139 121.223 -0.032 0.000 2.562 14 L HA 0.188 4.536 4.340 0.014 0.000 0.271 14 L C -2.037 174.693 176.870 -0.233 0.000 1.167 14 L CA -1.322 53.429 54.840 -0.149 0.000 0.917 14 L CB -0.818 41.136 42.059 -0.175 0.000 1.187 14 L HN 0.322 nan 8.230 nan 0.000 0.482 15 P HA 0.125 nan 4.420 nan 0.000 0.267 15 P C -2.098 175.023 177.300 -0.298 0.000 1.200 15 P CA -0.931 61.991 63.100 -0.297 0.000 0.772 15 P CB 0.069 31.523 31.700 -0.410 0.000 0.855 16 P HA -0.233 nan 4.420 nan 0.000 0.217 16 P C 1.309 178.565 177.300 -0.073 0.000 1.151 16 P CA 1.581 64.639 63.100 -0.069 0.000 0.849 16 P CB -0.440 31.264 31.700 0.005 0.000 0.787 17 H N -1.935 117.056 119.070 -0.131 0.000 2.529 17 H HA 0.074 4.638 4.556 0.013 0.000 0.277 17 H C 0.149 175.412 175.328 -0.109 0.000 0.999 17 H CA 0.371 56.367 56.048 -0.087 0.000 1.256 17 H CB -0.835 28.909 29.762 -0.030 0.000 1.402 17 H HN -0.069 nan 8.280 nan 0.000 0.566 18 V N 4.785 124.284 119.914 -0.690 0.000 2.432 18 V HA 0.176 4.304 4.120 0.014 0.000 0.271 18 V C -2.013 173.850 176.094 -0.385 0.000 1.046 18 V CA -1.559 60.343 62.300 -0.663 0.000 0.945 18 V CB 1.142 32.125 31.823 -1.400 0.000 0.992 18 V HN 0.226 nan 8.190 nan 0.000 0.471 19 P HA 0.192 nan 4.420 nan 0.000 0.268 19 P C 0.394 177.518 177.300 -0.294 0.000 1.205 19 P CA -0.210 62.727 63.100 -0.273 0.000 0.771 19 P CB 0.968 32.408 31.700 -0.433 0.000 0.858 20 E N 0.807 120.893 120.200 -0.191 0.000 2.150 20 E HA -0.207 4.152 4.350 0.014 0.000 0.193 20 E C 1.719 178.300 176.600 -0.032 0.000 0.985 20 E CA 1.233 57.575 56.400 -0.096 0.000 0.814 20 E CB -0.640 29.041 29.700 -0.031 0.000 0.752 20 E HN 0.635 nan 8.360 nan 0.000 0.466 21 H N -0.327 118.759 119.070 0.027 0.000 2.546 21 H HA 0.036 4.601 4.556 0.014 0.000 0.277 21 H C 1.381 176.760 175.328 0.085 0.000 1.004 21 H CA 0.649 56.726 56.048 0.049 0.000 1.231 21 H CB -0.081 29.705 29.762 0.040 0.000 1.382 21 H HN 0.191 nan 8.280 nan 0.000 0.580 22 L N 1.609 122.782 121.223 -0.083 0.000 2.607 22 L HA 0.168 4.516 4.340 0.014 0.000 0.228 22 L C 0.243 177.213 176.870 0.167 0.000 1.123 22 L CA -0.282 54.615 54.840 0.096 0.000 0.890 22 L CB 0.636 42.762 42.059 0.111 0.000 1.103 22 L HN 0.002 nan 8.230 nan 0.000 0.468 23 V N 0.867 120.855 119.914 0.122 0.000 2.521 23 V HA 0.007 4.136 4.120 0.014 0.000 0.286 23 V C -0.512 175.704 176.094 0.205 0.000 1.034 23 V CA 0.352 62.748 62.300 0.160 0.000 1.045 23 V CB 0.721 32.598 31.823 0.089 0.000 0.974 23 V HN 0.104 nan 8.190 nan 0.000 0.480 24 F N 4.038 124.010 119.950 0.036 0.000 2.941 24 F HA 0.389 4.924 4.527 0.013 0.000 0.359 24 F C 0.103 175.895 175.800 -0.014 0.000 1.231 24 F CA -0.729 57.279 58.000 0.014 0.000 1.089 24 F CB 1.327 40.334 39.000 0.013 0.000 1.407 24 F HN 0.514 nan 8.300 nan 0.000 0.538 25 D N 6.707 127.000 120.400 -0.178 0.000 2.608 25 D HA 0.003 4.651 4.640 0.014 0.000 0.224 25 D C -0.286 175.964 176.300 -0.083 0.000 1.123 25 D CA 0.368 54.297 54.000 -0.118 0.000 1.030 25 D CB -0.052 40.663 40.800 -0.141 0.000 1.093 25 D HN 0.274 nan 8.370 nan 0.000 0.497 26 F N 1.802 121.708 119.950 -0.073 0.000 2.412 26 F HA 0.123 4.658 4.527 0.014 0.000 0.348 26 F C 0.426 176.128 175.800 -0.164 0.000 1.102 26 F CA -0.589 57.364 58.000 -0.078 0.000 1.196 26 F CB 0.919 39.920 39.000 0.001 0.000 1.144 26 F HN -0.101 nan 8.300 nan 0.000 0.541 27 D N 6.945 126.894 120.400 -0.752 0.000 2.441 27 D HA 0.126 4.774 4.640 0.014 0.000 0.231 27 D C 0.784 176.617 176.300 -0.778 0.000 1.073 27 D CA -0.486 53.209 54.000 -0.507 0.000 0.850 27 D CB 1.021 41.632 40.800 -0.314 0.000 1.062 27 D HN 0.722 nan 8.370 nan 0.000 0.524 28 M N 1.977 121.308 119.600 -0.450 0.000 2.374 28 M HA -0.057 4.431 4.480 0.014 0.000 0.264 28 M C 0.332 176.447 176.300 -0.307 0.000 1.067 28 M CA 1.191 56.249 55.300 -0.404 0.000 1.103 28 M CB -0.206 32.328 32.600 -0.110 0.000 1.402 28 M HN 0.217 nan 8.290 nan 0.000 0.444 29 Y N 0.620 120.880 120.300 -0.067 0.000 2.482 29 Y HA 0.270 4.829 4.550 0.016 0.000 0.270 29 Y C 0.630 176.501 175.900 -0.048 0.000 1.152 29 Y CA 0.002 58.097 58.100 -0.008 0.000 1.292 29 Y CB 0.368 38.826 38.460 -0.003 0.000 1.070 29 Y HN 0.458 nan 8.280 nan 0.000 0.528 30 N N 0.823 119.496 118.700 -0.045 0.000 2.805 30 N HA 0.102 4.850 4.740 0.014 0.000 0.216 30 N C -3.309 172.065 175.510 -0.226 0.000 1.447 30 N CA -1.077 51.928 53.050 -0.075 0.000 0.785 30 N CB 0.924 39.392 38.487 -0.031 0.000 1.458 30 N HN -0.168 nan 8.380 nan 0.000 0.547 31 P HA 0.146 nan 4.420 nan 0.000 0.271 31 P C 0.725 177.888 177.300 -0.228 0.000 1.218 31 P CA -0.013 62.781 63.100 -0.511 0.000 0.780 31 P CB 1.451 32.811 31.700 -0.567 0.000 0.901 32 S N 1.465 117.045 115.700 -0.200 0.000 2.374 32 S HA -0.202 4.277 4.470 0.014 0.000 0.227 32 S C 1.401 175.980 174.600 -0.035 0.000 1.037 32 S CA 1.519 59.662 58.200 -0.095 0.000 1.024 32 S CB -0.732 62.423 63.200 -0.074 0.000 0.861 32 S HN 0.672 nan 8.310 nan 0.000 0.456 33 N N 0.679 119.380 118.700 0.002 0.000 2.327 33 N HA 0.093 4.842 4.740 0.014 0.000 0.231 33 N C 1.150 176.692 175.510 0.053 0.000 1.130 33 N CA -0.151 52.921 53.050 0.036 0.000 0.845 33 N CB -0.012 38.516 38.487 0.068 0.000 1.073 33 N HN 0.137 nan 8.380 nan 0.000 0.496 34 L N 1.069 122.318 121.223 0.043 0.000 2.127 34 L HA -0.156 4.192 4.340 0.014 0.000 0.211 34 L C 2.272 179.180 176.870 0.062 0.000 1.089 34 L CA 1.764 56.653 54.840 0.082 0.000 0.757 34 L CB -0.760 41.341 42.059 0.070 0.000 0.899 34 L HN 0.245 nan 8.230 nan 0.000 0.434 35 S N -1.288 114.427 115.700 0.026 0.000 2.474 35 S HA 0.013 4.491 4.470 0.014 0.000 0.235 35 S C 1.837 176.428 174.600 -0.015 0.000 0.997 35 S CA 0.541 58.739 58.200 -0.003 0.000 0.949 35 S CB -0.659 62.540 63.200 -0.002 0.000 0.766 35 S HN 0.452 nan 8.310 nan 0.000 0.517 36 A N 1.005 123.833 122.820 0.014 0.000 2.251 36 A HA 0.602 4.930 4.320 0.014 0.000 0.209 36 A C 1.137 178.741 177.584 0.034 0.000 1.187 36 A CA 0.251 52.299 52.037 0.019 0.000 0.823 36 A CB -0.728 18.293 19.000 0.035 0.000 0.846 36 A HN 1.496 nan 8.150 nan 0.000 0.486 37 G N -2.284 106.538 108.800 0.037 0.000 2.697 37 G HA2 0.101 4.069 3.960 0.014 0.000 0.684 37 G HA3 0.101 4.069 3.960 0.014 0.000 0.684 37 G C 0.367 175.468 174.900 0.336 0.000 1.274 37 G CA -0.189 45.004 45.100 0.154 0.000 0.806 37 G HN 0.824 nan 8.290 nan 0.000 0.644 38 V N 1.415 121.692 119.914 0.606 0.000 2.427 38 V HA -0.127 4.001 4.120 0.014 0.000 0.248 38 V C 2.650 178.960 176.094 0.361 0.000 1.051 38 V CA 3.289 65.862 62.300 0.455 0.000 1.048 38 V CB -0.275 31.810 31.823 0.436 0.000 0.666 38 V HN 0.798 nan 8.190 nan 0.000 0.456 39 Q N 0.043 119.939 119.800 0.160 0.000 2.084 39 Q HA -0.212 4.136 4.340 0.014 0.000 0.202 39 Q C 2.086 178.163 176.000 0.127 0.000 0.978 39 Q CA 2.205 58.036 55.803 0.045 0.000 0.844 39 Q CB -0.270 28.390 28.738 -0.130 0.000 0.898 39 Q HN 0.708 nan 8.270 nan 0.000 0.426 40 E N 0.129 120.409 120.200 0.132 0.000 2.110 40 E HA -0.128 4.230 4.350 0.014 0.000 0.193 40 E C 1.813 178.508 176.600 0.159 0.000 0.988 40 E CA 1.175 57.640 56.400 0.109 0.000 0.804 40 E CB -0.270 29.482 29.700 0.087 0.000 0.745 40 E HN 0.408 nan 8.360 nan 0.000 0.458 41 A N -0.117 122.839 122.820 0.227 0.000 1.930 41 A HA -0.153 4.176 4.320 0.014 0.000 0.217 41 A C 1.686 179.455 177.584 0.307 0.000 1.175 41 A CA 1.122 53.297 52.037 0.231 0.000 0.627 41 A CB -0.866 18.262 19.000 0.213 0.000 0.815 41 A HN 0.356 nan 8.150 nan 0.000 0.443 42 W N -0.362 121.048 121.300 0.184 0.000 2.436 42 W HA 0.140 4.807 4.660 0.013 0.000 0.284 42 W C 2.551 179.035 176.519 -0.058 0.000 1.225 42 W CA 1.027 58.436 57.345 0.106 0.000 1.271 42 W CB -0.164 29.313 29.460 0.029 0.000 1.114 42 W HN 0.347 nan 8.180 nan 0.000 0.559 43 A N 0.372 123.296 122.820 0.174 0.000 2.216 43 A HA -0.067 4.262 4.320 0.014 0.000 0.214 43 A C 1.958 179.547 177.584 0.009 0.000 1.160 43 A CA 1.509 53.574 52.037 0.046 0.000 0.725 43 A CB -1.185 17.828 19.000 0.023 0.000 0.784 43 A HN 0.254 nan 8.150 nan 0.000 0.472 44 V N -2.240 117.707 119.914 0.055 0.000 2.720 44 V HA -0.174 3.954 4.120 0.014 0.000 0.256 44 V C 1.921 177.965 176.094 -0.082 0.000 1.082 44 V CA 1.861 64.198 62.300 0.063 0.000 1.101 44 V CB -0.934 31.007 31.823 0.196 0.000 0.693 44 V HN 0.462 nan 8.190 nan 0.000 0.479 45 L N -0.280 120.797 121.223 -0.243 0.000 2.456 45 L HA -0.037 4.311 4.340 0.014 0.000 0.224 45 L C 2.493 179.165 176.870 -0.330 0.000 1.148 45 L CA 1.312 55.851 54.840 -0.502 0.000 0.825 45 L CB -0.419 41.315 42.059 -0.542 0.000 0.937 45 L HN 0.428 nan 8.230 nan 0.000 0.450 46 Q N -0.797 118.891 119.800 -0.186 0.000 2.219 46 Q HA 0.130 4.478 4.340 0.014 0.000 0.209 46 Q C -0.019 175.929 176.000 -0.086 0.000 0.854 46 Q CA -0.198 55.528 55.803 -0.129 0.000 0.960 46 Q CB 0.656 29.337 28.738 -0.094 0.000 1.116 46 Q HN 0.446 nan 8.270 nan 0.000 0.500 47 E N 0.551 120.707 120.200 -0.074 0.000 2.408 47 E HA -0.028 4.330 4.350 0.014 0.000 0.259 47 E C 0.927 177.510 176.600 -0.028 0.000 1.110 47 E CA 0.303 56.687 56.400 -0.027 0.000 0.929 47 E CB 0.783 30.493 29.700 0.017 0.000 0.971 47 E HN 0.195 nan 8.360 nan 0.000 0.438 48 S N 1.678 117.373 115.700 -0.009 0.000 2.383 48 S HA -0.233 4.245 4.470 0.014 0.000 0.229 48 S C 1.020 175.616 174.600 -0.008 0.000 1.030 48 S CA 1.667 59.861 58.200 -0.011 0.000 1.002 48 S CB -0.303 62.895 63.200 -0.003 0.000 0.829 48 S HN 0.489 nan 8.310 nan 0.000 0.467 49 N N 0.724 119.430 118.700 0.011 0.000 2.314 49 N HA 0.261 5.009 4.740 0.014 0.000 0.200 49 N C -1.031 174.495 175.510 0.027 0.000 1.135 49 N CA -0.088 52.976 53.050 0.023 0.000 0.835 49 N CB 0.650 39.163 38.487 0.044 0.000 0.989 49 N HN 0.202 nan 8.380 nan 0.000 0.478 50 V N 2.620 122.522 119.914 -0.020 0.000 2.383 50 V HA 0.284 4.412 4.120 0.014 0.000 0.275 50 V C -1.728 174.319 176.094 -0.078 0.000 1.036 50 V CA -1.747 60.504 62.300 -0.082 0.000 0.889 50 V CB 0.843 32.510 31.823 -0.261 0.000 0.985 50 V HN 0.063 nan 8.190 nan 0.000 0.459 51 P HA 0.167 nan 4.420 nan 0.000 0.272 51 P C 0.255 177.520 177.300 -0.059 0.000 1.254 51 P CA -0.275 62.817 63.100 -0.013 0.000 0.795 51 P CB 0.869 32.607 31.700 0.063 0.000 1.022 52 D N -1.028 119.336 120.400 -0.060 0.000 2.178 52 D HA -0.010 4.638 4.640 0.014 0.000 0.202 52 D C 0.340 176.591 176.300 -0.080 0.000 0.974 52 D CA 1.350 55.286 54.000 -0.106 0.000 0.841 52 D CB -0.137 40.568 40.800 -0.159 0.000 0.953 52 D HN 0.067 nan 8.370 nan 0.000 0.478 53 L N 0.618 121.834 121.223 -0.011 0.000 2.406 53 L HA 0.382 4.730 4.340 0.014 0.000 0.272 53 L C -0.887 176.108 176.870 0.209 0.000 0.980 53 L CA -1.018 53.871 54.840 0.082 0.000 0.831 53 L CB 1.838 43.923 42.059 0.044 0.000 1.253 53 L HN -0.143 nan 8.230 nan 0.000 0.406 54 V N 1.601 121.673 119.914 0.265 0.000 3.074 54 V HA 0.672 4.801 4.120 0.014 0.000 0.314 54 V C -1.302 175.036 176.094 0.407 0.000 1.117 54 V CA -0.790 61.691 62.300 0.301 0.000 1.014 54 V CB 2.105 34.000 31.823 0.120 0.000 1.057 54 V HN 0.926 nan 8.190 nan 0.000 0.438 55 W N 2.295 123.601 121.300 0.011 0.000 2.475 55 W HA 0.645 5.313 4.660 0.014 0.000 0.317 55 W C -0.755 175.638 176.519 -0.209 0.000 1.046 55 W CA -0.188 56.972 57.345 -0.307 0.000 1.215 55 W CB 1.938 31.013 29.460 -0.641 0.000 1.335 55 W HN 0.885 nan 8.180 nan 0.000 0.471 56 T N 5.113 119.191 114.554 -0.794 0.000 2.867 56 T HA 0.370 4.728 4.350 0.014 0.000 0.282 56 T C 0.963 175.208 174.700 -0.758 0.000 1.000 56 T CA -0.434 61.326 62.100 -0.567 0.000 1.042 56 T CB 1.123 69.724 68.868 -0.445 0.000 0.973 56 T HN 0.631 nan 8.240 nan 0.000 0.465 57 R N 1.929 122.274 120.500 -0.258 0.000 2.310 57 R HA 0.206 4.555 4.340 0.014 0.000 0.202 57 R C 0.531 176.774 176.300 -0.095 0.000 0.933 57 R CA -0.217 55.830 56.100 -0.088 0.000 1.054 57 R CB -0.308 30.027 30.300 0.058 0.000 0.985 57 R HN 0.541 nan 8.270 nan 0.000 0.489 58 C N 1.776 120.995 119.300 -0.136 0.000 2.656 58 C HA 0.130 4.598 4.460 0.014 0.000 0.391 58 C C 0.871 175.869 174.990 0.014 0.000 1.300 58 C CA -0.761 58.223 59.018 -0.057 0.000 2.302 58 C CB 0.326 28.029 27.740 -0.063 0.000 2.655 58 C HN 0.635 nan 8.230 nan 0.000 0.656 59 N N 0.744 119.478 118.700 0.057 0.000 2.735 59 N HA -0.201 4.547 4.740 0.014 0.000 0.248 59 N C 0.857 176.417 175.510 0.083 0.000 1.083 59 N CA 1.523 54.633 53.050 0.100 0.000 0.703 59 N CB -1.314 37.282 38.487 0.182 0.000 1.005 59 N HN 1.440 nan 8.380 nan 0.000 0.550 60 G N -1.537 107.295 108.800 0.054 0.000 2.217 60 G HA2 0.041 4.009 3.960 0.014 0.000 0.246 60 G HA3 0.041 4.009 3.960 0.014 0.000 0.246 60 G C 0.479 175.415 174.900 0.059 0.000 0.990 60 G CA 0.716 45.850 45.100 0.058 0.000 0.627 60 G HN 1.659 nan 8.290 nan 0.000 0.522 61 G N -0.755 108.024 108.800 -0.035 0.000 3.322 61 G HA2 0.568 4.536 3.960 0.014 0.000 0.686 61 G HA3 0.568 4.536 3.960 0.014 0.000 0.686 61 G C -0.516 173.980 174.900 -0.673 0.000 1.015 61 G CA 0.605 45.514 45.100 -0.320 0.000 0.826 61 G HN 2.803 nan 8.290 nan 0.000 0.538 62 H N -1.611 116.495 119.070 -1.606 0.000 3.024 62 H HA 0.656 5.220 4.556 0.014 0.000 0.324 62 H C -0.544 174.119 175.328 -1.108 0.000 1.347 62 H CA -1.610 53.722 56.048 -1.193 0.000 1.182 62 H CB 0.293 29.812 29.762 -0.405 0.000 1.889 62 H HN 0.636 nan 8.280 nan 0.000 0.528 63 W N 1.052 122.244 121.300 -0.179 0.000 2.161 63 W HA 0.576 5.244 4.660 0.014 0.000 0.344 63 W C -0.293 176.239 176.519 0.021 0.000 1.262 63 W CA -0.514 56.859 57.345 0.047 0.000 1.270 63 W CB 0.759 30.371 29.460 0.253 0.000 1.126 63 W HN 0.418 nan 8.180 nan 0.000 0.598 64 I N 2.374 123.108 120.570 0.273 0.000 2.534 64 I HA 0.381 4.559 4.170 0.014 0.000 0.288 64 I C -0.244 175.937 176.117 0.106 0.000 1.077 64 I CA -1.191 60.193 61.300 0.140 0.000 1.051 64 I CB 1.506 39.495 38.000 -0.019 0.000 1.234 64 I HN 0.441 nan 8.210 nan 0.000 0.425 65 A N 3.219 126.073 122.820 0.057 0.000 2.362 65 A HA 0.494 4.822 4.320 0.014 0.000 0.276 65 A C 0.929 178.480 177.584 -0.055 0.000 1.153 65 A CA -0.094 51.939 52.037 -0.005 0.000 0.813 65 A CB 0.194 19.171 19.000 -0.037 0.000 1.081 65 A HN 0.865 nan 8.150 nan 0.000 0.507 66 T N -0.280 114.218 114.554 -0.093 0.000 3.040 66 T HA 0.254 4.613 4.350 0.014 0.000 0.250 66 T C 0.598 175.229 174.700 -0.115 0.000 1.058 66 T CA -0.037 61.985 62.100 -0.130 0.000 0.988 66 T CB 0.087 68.841 68.868 -0.190 0.000 0.993 66 T HN 0.526 nan 8.240 nan 0.000 0.519 67 R N 0.231 120.664 120.500 -0.112 0.000 2.686 67 R HA 0.564 4.912 4.340 0.014 0.000 0.286 67 R C 1.369 177.609 176.300 -0.100 0.000 0.969 67 R CA -0.325 55.710 56.100 -0.110 0.000 0.898 67 R CB 1.366 31.588 30.300 -0.129 0.000 1.183 67 R HN 0.214 nan 8.270 nan 0.000 0.456 68 G N 1.095 109.844 108.800 -0.086 0.000 2.475 68 G HA2 -0.341 3.627 3.960 0.014 0.000 0.220 68 G HA3 -0.341 3.627 3.960 0.014 0.000 0.220 68 G C 1.124 175.974 174.900 -0.083 0.000 1.125 68 G CA 0.860 45.914 45.100 -0.078 0.000 0.755 68 G HN 0.491 nan 8.290 nan 0.000 0.565 69 Q N -0.090 119.655 119.800 -0.092 0.000 2.061 69 Q HA -0.054 4.294 4.340 0.014 0.000 0.204 69 Q C 2.384 178.332 176.000 -0.085 0.000 0.984 69 Q CA 1.329 57.082 55.803 -0.083 0.000 0.846 69 Q CB -0.448 28.233 28.738 -0.096 0.000 0.902 69 Q HN 0.401 nan 8.270 nan 0.000 0.421 70 L N -0.432 120.689 121.223 -0.169 0.000 2.109 70 L HA -0.040 4.308 4.340 0.014 0.000 0.207 70 L C 2.211 179.075 176.870 -0.010 0.000 1.086 70 L CA 1.132 55.885 54.840 -0.145 0.000 0.760 70 L CB -0.457 41.442 42.059 -0.267 0.000 0.910 70 L HN 0.270 nan 8.230 nan 0.000 0.437 71 I N -0.908 119.627 120.570 -0.059 0.000 2.179 71 I HA -0.328 3.850 4.170 0.014 0.000 0.242 71 I C 2.672 178.808 176.117 0.032 0.000 1.088 71 I CA 1.279 62.539 61.300 -0.066 0.000 1.357 71 I CB -0.253 37.746 38.000 -0.001 0.000 1.051 71 I HN 0.171 nan 8.210 nan 0.000 0.409 72 R N 0.551 121.084 120.500 0.054 0.000 2.073 72 R HA -0.184 4.164 4.340 0.014 0.000 0.234 72 R C 2.255 178.713 176.300 0.263 0.000 1.134 72 R CA 1.645 57.809 56.100 0.107 0.000 0.952 72 R CB -0.328 29.884 30.300 -0.148 0.000 0.850 72 R HN 0.417 nan 8.270 nan 0.000 0.433 73 E N 0.126 120.440 120.200 0.190 0.000 2.085 73 E HA -0.217 4.142 4.350 0.014 0.000 0.194 73 E C 2.015 178.736 176.600 0.201 0.000 0.994 73 E CA 1.320 57.880 56.400 0.268 0.000 0.801 73 E CB -0.124 29.812 29.700 0.393 0.000 0.743 73 E HN 0.395 nan 8.360 nan 0.000 0.453 74 A N 0.381 123.172 122.820 -0.048 0.000 1.930 74 A HA -0.157 4.171 4.320 0.014 0.000 0.217 74 A C 1.766 179.185 177.584 -0.275 0.000 1.175 74 A CA 1.046 52.714 52.037 -0.615 0.000 0.627 74 A CB -0.602 17.613 19.000 -1.308 0.000 0.815 74 A HN 0.240 nan 8.150 nan 0.000 0.443 75 Y N 0.415 120.728 120.300 0.021 0.000 2.352 75 Y HA -0.090 4.468 4.550 0.013 0.000 0.292 75 Y C 2.314 178.327 175.900 0.188 0.000 1.136 75 Y CA 1.368 59.550 58.100 0.136 0.000 1.227 75 Y CB -0.286 38.289 38.460 0.193 0.000 0.991 75 Y HN 0.472 nan 8.280 nan 0.000 0.545 76 E N -0.814 119.583 120.200 0.329 0.000 2.158 76 E HA -0.132 4.226 4.350 0.014 0.000 0.191 76 E C 0.424 177.147 176.600 0.206 0.000 0.982 76 E CA 0.833 57.379 56.400 0.244 0.000 0.823 76 E CB 0.072 29.903 29.700 0.218 0.000 0.766 76 E HN 0.127 nan 8.360 nan 0.000 0.468 77 D N 0.151 120.676 120.400 0.208 0.000 2.639 77 D HA -0.018 4.630 4.640 0.014 0.000 0.233 77 D C 0.341 176.710 176.300 0.115 0.000 1.161 77 D CA -0.423 53.641 54.000 0.108 0.000 1.003 77 D CB -0.173 40.790 40.800 0.272 0.000 1.034 77 D HN 0.196 nan 8.370 nan 0.000 0.514 78 Y N 0.527 120.907 120.300 0.134 0.000 2.574 78 Y HA 0.083 4.642 4.550 0.014 0.000 0.294 78 Y C 1.777 177.680 175.900 0.005 0.000 1.142 78 Y CA 0.355 58.524 58.100 0.115 0.000 1.314 78 Y CB -0.304 38.227 38.460 0.120 0.000 0.991 78 Y HN 0.042 nan 8.280 nan 0.000 0.555 79 R N -0.111 120.178 120.500 -0.352 0.000 2.115 79 R HA -0.069 4.279 4.340 0.014 0.000 0.226 79 R C 1.326 177.365 176.300 -0.435 0.000 1.100 79 R CA 1.786 57.668 56.100 -0.363 0.000 0.980 79 R CB -0.458 29.513 30.300 -0.550 0.000 0.875 79 R HN 0.595 nan 8.270 nan 0.000 0.445 80 H N -1.761 117.066 119.070 -0.406 0.000 2.451 80 H HA 0.106 4.670 4.556 0.014 0.000 0.294 80 H C -0.167 174.728 175.328 -0.721 0.000 1.028 80 H CA 0.262 55.882 56.048 -0.715 0.000 1.349 80 H CB 0.405 29.383 29.762 -1.306 0.000 1.444 80 H HN -0.047 nan 8.280 nan 0.000 0.538 81 F N 1.161 121.097 119.950 -0.022 0.000 2.307 81 F HA 0.289 4.824 4.527 0.013 0.000 0.369 81 F C 0.189 176.022 175.800 0.055 0.000 1.076 81 F CA -0.703 57.288 58.000 -0.015 0.000 1.149 81 F CB 1.213 40.162 39.000 -0.085 0.000 1.410 81 F HN -0.100 nan 8.300 nan 0.000 0.481 82 S N 0.900 116.702 115.700 0.170 0.000 2.586 82 S HA 0.242 4.720 4.470 0.014 0.000 0.274 82 S C 1.159 175.838 174.600 0.131 0.000 1.281 82 S CA -0.457 57.835 58.200 0.153 0.000 1.035 82 S CB 1.213 64.469 63.200 0.094 0.000 0.962 82 S HN 0.504 nan 8.310 nan 0.000 0.512 83 S N 2.604 118.374 115.700 0.118 0.000 2.603 83 S HA 0.038 4.516 4.470 0.014 0.000 0.220 83 S C 1.570 176.165 174.600 -0.008 0.000 0.967 83 S CA 0.041 58.252 58.200 0.018 0.000 0.920 83 S CB -0.214 62.957 63.200 -0.048 0.000 0.773 83 S HN 0.830 nan 8.310 nan 0.000 0.529 84 E N -0.095 120.125 120.200 0.034 0.000 2.153 84 E HA -0.141 4.217 4.350 0.014 0.000 0.194 84 E C 0.185 176.781 176.600 -0.007 0.000 0.988 84 E CA 0.684 57.102 56.400 0.030 0.000 0.811 84 E CB 0.109 29.834 29.700 0.041 0.000 0.746 84 E HN 0.340 nan 8.360 nan 0.000 0.466 85 C N 1.355 120.639 119.300 -0.027 0.000 3.003 85 C HA 0.365 4.833 4.460 0.014 0.000 0.241 85 C C -2.032 172.907 174.990 -0.085 0.000 1.224 85 C CA -1.449 57.532 59.018 -0.061 0.000 1.560 85 C CB 0.639 28.374 27.740 -0.008 0.000 1.768 85 C HN 0.263 nan 8.230 nan 0.000 0.440 86 P HA 0.156 nan 4.420 nan 0.000 0.257 86 P C 0.052 177.416 177.300 0.106 0.000 1.241 86 P CA 0.372 63.397 63.100 -0.125 0.000 0.816 86 P CB 0.183 31.686 31.700 -0.330 0.000 1.150 87 F N 0.244 119.998 119.950 -0.327 0.000 2.492 87 F HA 0.399 4.934 4.527 0.013 0.000 0.327 87 F C 0.742 176.440 175.800 -0.170 0.000 1.079 87 F CA -1.551 56.308 58.000 -0.235 0.000 0.967 87 F CB 1.698 40.519 39.000 -0.299 0.000 1.169 87 F HN -0.349 nan 8.300 nan 0.000 0.472 88 I N 4.325 124.890 120.570 -0.009 0.000 2.392 88 I HA 0.295 4.473 4.170 0.014 0.000 0.295 88 I C -1.984 174.212 176.117 0.132 0.000 0.985 88 I CA -2.806 58.457 61.300 -0.062 0.000 1.221 88 I CB 1.030 38.831 38.000 -0.332 0.000 1.366 88 I HN 0.277 nan 8.210 nan 0.000 0.467 89 P HA 0.270 nan 4.420 nan 0.000 0.277 89 P C 0.694 178.002 177.300 0.012 0.000 1.271 89 P CA -0.555 62.566 63.100 0.036 0.000 0.795 89 P CB 1.156 32.882 31.700 0.043 0.000 1.101 90 R N 0.168 120.674 120.500 0.011 0.000 2.117 90 R HA -0.207 4.141 4.340 0.014 0.000 0.243 90 R C 1.823 178.125 176.300 0.003 0.000 1.143 90 R CA 1.928 58.036 56.100 0.013 0.000 0.968 90 R CB -0.318 30.004 30.300 0.036 0.000 0.863 90 R HN 0.398 nan 8.270 nan 0.000 0.444 91 E N 0.056 120.263 120.200 0.012 0.000 2.110 91 E HA -0.147 4.211 4.350 0.014 0.000 0.193 91 E C 1.802 178.397 176.600 -0.008 0.000 0.988 91 E CA 1.499 57.908 56.400 0.016 0.000 0.804 91 E CB -0.202 29.517 29.700 0.033 0.000 0.745 91 E HN 0.475 nan 8.360 nan 0.000 0.458 92 A N 0.548 123.346 122.820 -0.037 0.000 1.873 92 A HA -0.059 4.269 4.320 0.014 0.000 0.215 92 A C 2.482 179.817 177.584 -0.416 0.000 1.186 92 A CA 1.734 53.639 52.037 -0.221 0.000 0.616 92 A CB -1.290 17.647 19.000 -0.105 0.000 0.823 92 A HN 0.359 nan 8.150 nan 0.000 0.442 93 G N -0.578 108.104 108.800 -0.197 0.000 2.442 93 G HA2 -0.221 3.747 3.960 0.014 0.000 0.219 93 G HA3 -0.221 3.747 3.960 0.014 0.000 0.219 93 G C 1.432 176.259 174.900 -0.122 0.000 1.141 93 G CA 1.055 46.046 45.100 -0.181 0.000 0.763 93 G HN 0.663 nan 8.290 nan 0.000 0.554 94 E N 0.298 120.456 120.200 -0.071 0.000 2.106 94 E HA 0.018 4.377 4.350 0.014 0.000 0.192 94 E C 2.853 179.441 176.600 -0.019 0.000 0.984 94 E CA 0.721 57.106 56.400 -0.025 0.000 0.806 94 E CB -0.117 29.582 29.700 -0.000 0.000 0.750 94 E HN 0.424 nan 8.360 nan 0.000 0.458 95 A N 0.633 123.438 122.820 -0.025 0.000 2.067 95 A HA -0.109 4.220 4.320 0.014 0.000 0.217 95 A C 0.733 178.327 177.584 0.015 0.000 1.156 95 A CA 0.159 52.220 52.037 0.040 0.000 0.683 95 A CB -0.360 18.752 19.000 0.186 0.000 0.808 95 A HN 0.298 nan 8.150 nan 0.000 0.455 96 Y N 2.367 122.496 120.300 -0.284 0.000 2.605 96 Y HA 0.233 4.793 4.550 0.015 0.000 0.336 96 Y C 0.232 175.965 175.900 -0.278 0.000 1.111 96 Y CA -0.224 57.633 58.100 -0.406 0.000 1.422 96 Y CB 0.478 38.496 38.460 -0.736 0.000 1.193 96 Y HN 0.438 nan 8.280 nan 0.000 0.526 97 D N 3.783 123.894 120.400 -0.482 0.000 2.636 97 D HA 0.035 4.683 4.640 0.014 0.000 0.270 97 D C -0.635 175.535 176.300 -0.217 0.000 1.430 97 D CA -0.357 53.517 54.000 -0.210 0.000 0.796 97 D CB -1.018 39.726 40.800 -0.094 0.000 1.117 97 D HN 0.165 nan 8.370 nan 0.000 0.480 98 F N 1.145 120.887 119.950 -0.346 0.000 2.545 98 F HA 0.301 4.835 4.527 0.011 0.000 0.348 98 F C 1.183 176.950 175.800 -0.055 0.000 1.163 98 F CA -0.341 57.539 58.000 -0.200 0.000 1.331 98 F CB 0.457 39.260 39.000 -0.329 0.000 1.138 98 F HN -0.121 nan 8.300 nan 0.000 0.602 99 I N 4.141 124.812 120.570 0.169 0.000 2.433 99 I HA 0.242 4.420 4.170 0.014 0.000 0.292 99 I C -1.783 174.395 176.117 0.102 0.000 1.001 99 I CA -1.757 59.560 61.300 0.028 0.000 1.119 99 I CB 2.529 40.396 38.000 -0.221 0.000 1.289 99 I HN 0.354 nan 8.210 nan 0.000 0.438 100 P HA 0.104 nan 4.420 nan 0.000 0.261 100 P C 1.008 178.474 177.300 0.277 0.000 1.268 100 P CA 0.272 63.479 63.100 0.178 0.000 0.833 100 P CB 0.206 32.038 31.700 0.220 0.000 1.231 101 T N -0.067 114.653 114.554 0.276 0.000 2.867 101 T HA -0.110 4.248 4.350 0.014 0.000 0.268 101 T C 1.769 176.539 174.700 0.115 0.000 1.057 101 T CA 2.021 64.236 62.100 0.192 0.000 1.136 101 T CB -0.655 68.378 68.868 0.275 0.000 0.874 101 T HN 0.292 nan 8.240 nan 0.000 0.466 102 S N 0.250 116.105 115.700 0.259 0.000 2.607 102 S HA 0.232 4.710 4.470 0.014 0.000 0.224 102 S C 0.546 175.217 174.600 0.119 0.000 0.969 102 S CA -0.135 58.177 58.200 0.186 0.000 0.927 102 S CB -0.588 62.756 63.200 0.241 0.000 0.772 102 S HN 0.367 nan 8.310 nan 0.000 0.533 103 M N 2.295 121.989 119.600 0.158 0.000 2.404 103 M HA 0.451 4.939 4.480 0.014 0.000 0.338 103 M C -0.896 175.536 176.300 0.221 0.000 1.150 103 M CA -0.640 54.752 55.300 0.153 0.000 1.016 103 M CB 1.446 34.124 32.600 0.130 0.000 1.672 103 M HN 0.040 nan 8.290 nan 0.000 0.448 104 D N 2.823 123.310 120.400 0.145 0.000 2.312 104 D HA 0.391 5.039 4.640 0.014 0.000 0.248 104 D C -2.415 173.835 176.300 -0.084 0.000 1.086 104 D CA -1.181 52.865 54.000 0.077 0.000 0.948 104 D CB 0.692 41.559 40.800 0.111 0.000 1.162 104 D HN 0.178 nan 8.370 nan 0.000 0.446 105 P HA 0.044 nan 4.420 nan 0.000 0.267 105 P C -1.735 175.459 177.300 -0.177 0.000 1.200 105 P CA -0.774 62.096 63.100 -0.383 0.000 0.772 105 P CB 0.161 31.360 31.700 -0.834 0.000 0.855 106 P HA -0.039 nan 4.420 nan 0.000 0.227 106 P C 0.717 178.004 177.300 -0.023 0.000 1.161 106 P CA 1.136 64.205 63.100 -0.052 0.000 0.788 106 P CB 0.271 31.968 31.700 -0.005 0.000 0.822 107 E N 0.495 120.708 120.200 0.022 0.000 2.204 107 E HA -0.181 4.177 4.350 0.014 0.000 0.195 107 E C 2.304 179.002 176.600 0.163 0.000 0.990 107 E CA 0.783 57.237 56.400 0.090 0.000 0.821 107 E CB -0.686 29.085 29.700 0.119 0.000 0.750 107 E HN 0.335 nan 8.360 nan 0.000 0.477 108 Q N 0.977 120.839 119.800 0.104 0.000 2.135 108 Q HA -0.228 4.120 4.340 0.014 0.000 0.204 108 Q C 1.895 177.971 176.000 0.127 0.000 0.981 108 Q CA 1.329 57.215 55.803 0.139 0.000 0.856 108 Q CB 0.070 28.802 28.738 -0.010 0.000 0.902 108 Q HN 0.260 nan 8.270 nan 0.000 0.425 109 R N 0.212 120.719 120.500 0.012 0.000 2.092 109 R HA -0.168 4.180 4.340 0.014 0.000 0.231 109 R C 2.524 178.800 176.300 -0.040 0.000 1.119 109 R CA 1.632 57.712 56.100 -0.033 0.000 0.970 109 R CB -0.353 29.907 30.300 -0.067 0.000 0.864 109 R HN 0.564 nan 8.270 nan 0.000 0.440 110 Q N -0.038 119.698 119.800 -0.106 0.000 2.135 110 Q HA -0.153 4.195 4.340 0.014 0.000 0.204 110 Q C 1.633 177.462 176.000 -0.285 0.000 0.981 110 Q CA 1.623 57.278 55.803 -0.247 0.000 0.856 110 Q CB -0.445 28.054 28.738 -0.398 0.000 0.902 110 Q HN 0.294 nan 8.270 nan 0.000 0.425 111 F N 0.907 120.858 119.950 0.002 0.000 2.206 111 F HA 0.066 4.602 4.527 0.015 0.000 0.298 111 F C 2.759 178.569 175.800 0.017 0.000 1.090 111 F CA 0.950 58.961 58.000 0.017 0.000 1.323 111 F CB -0.118 38.903 39.000 0.035 0.000 1.028 111 F HN -0.009 nan 8.300 nan 0.000 0.492 112 R N 0.781 121.386 120.500 0.176 0.000 2.091 112 R HA -0.169 4.179 4.340 0.014 0.000 0.238 112 R C 2.337 178.669 176.300 0.054 0.000 1.136 112 R CA 1.304 57.463 56.100 0.099 0.000 0.959 112 R CB -0.461 29.864 30.300 0.041 0.000 0.856 112 R HN 0.267 nan 8.270 nan 0.000 0.437 113 A N 1.018 123.849 122.820 0.018 0.000 1.902 113 A HA -0.179 4.149 4.320 0.014 0.000 0.217 113 A C 2.011 179.600 177.584 0.008 0.000 1.181 113 A CA 1.296 53.332 52.037 -0.002 0.000 0.623 113 A CB -0.629 18.352 19.000 -0.032 0.000 0.818 113 A HN 0.381 nan 8.150 nan 0.000 0.443 114 L N -0.180 121.053 121.223 0.016 0.000 2.046 114 L HA -0.064 4.284 4.340 0.014 0.000 0.208 114 L C 2.660 179.559 176.870 0.048 0.000 1.077 114 L CA 2.262 57.119 54.840 0.028 0.000 0.747 114 L CB -0.959 41.125 42.059 0.042 0.000 0.896 114 L HN 0.347 nan 8.230 nan 0.000 0.432 115 A N -0.469 122.397 122.820 0.075 0.000 1.902 115 A HA -0.271 4.057 4.320 0.014 0.000 0.217 115 A C 2.197 179.814 177.584 0.055 0.000 1.181 115 A CA 1.798 53.880 52.037 0.075 0.000 0.623 115 A CB -1.011 18.048 19.000 0.097 0.000 0.818 115 A HN 0.599 nan 8.150 nan 0.000 0.443 116 N N -0.087 118.641 118.700 0.046 0.000 2.272 116 N HA -0.176 4.572 4.740 0.014 0.000 0.185 116 N C 1.777 177.300 175.510 0.021 0.000 1.014 116 N CA 1.729 54.800 53.050 0.035 0.000 0.870 116 N CB -0.345 38.158 38.487 0.026 0.000 0.975 116 N HN 0.667 nan 8.380 nan 0.000 0.433 117 Q N -0.777 119.032 119.800 0.015 0.000 2.230 117 Q HA -0.042 4.306 4.340 0.014 0.000 0.202 117 Q C 1.858 177.860 176.000 0.003 0.000 0.963 117 Q CA 1.368 57.172 55.803 0.003 0.000 0.866 117 Q CB 0.186 28.923 28.738 -0.002 0.000 0.931 117 Q HN 0.466 nan 8.270 nan 0.000 0.452 118 V N -2.832 117.089 119.914 0.012 0.000 3.354 118 V HA 0.043 4.172 4.120 0.014 0.000 0.258 118 V C 1.592 177.690 176.094 0.007 0.000 1.159 118 V CA 0.663 62.965 62.300 0.003 0.000 1.125 118 V CB 0.269 32.093 31.823 0.002 0.000 0.774 118 V HN 0.238 nan 8.190 nan 0.000 0.464 119 V N -2.168 117.763 119.914 0.028 0.000 3.432 119 V HA 0.687 4.816 4.120 0.014 0.000 0.298 119 V C 1.141 177.263 176.094 0.046 0.000 1.464 119 V CA 0.231 62.555 62.300 0.041 0.000 1.046 119 V CB -0.636 31.229 31.823 0.070 0.000 0.887 119 V HN 0.439 nan 8.190 nan 0.000 0.441 120 G N -0.277 108.543 108.800 0.032 0.000 2.653 120 G HA2 0.330 4.298 3.960 0.014 0.000 0.265 120 G HA3 0.330 4.298 3.960 0.014 0.000 0.265 120 G C 0.508 175.393 174.900 -0.024 0.000 1.237 120 G CA 0.098 45.214 45.100 0.026 0.000 0.946 120 G HN 0.149 nan 8.290 nan 0.000 0.522 121 M N 0.681 120.200 119.600 -0.134 0.000 2.106 121 M HA -0.036 4.452 4.480 0.014 0.000 0.259 121 M C -0.262 175.983 176.300 -0.090 0.000 1.068 121 M CA 1.880 57.071 55.300 -0.181 0.000 1.100 121 M CB -0.884 31.498 32.600 -0.363 0.000 1.351 121 M HN 0.334 nan 8.290 nan 0.000 0.404 122 P HA -0.105 nan 4.420 nan 0.000 0.218 122 P C 1.693 178.974 177.300 -0.031 0.000 1.148 122 P CA 1.174 64.245 63.100 -0.048 0.000 0.822 122 P CB -0.128 31.546 31.700 -0.043 0.000 0.784 123 V N -0.686 119.212 119.914 -0.026 0.000 2.453 123 V HA -0.148 3.981 4.120 0.014 0.000 0.247 123 V C 2.424 178.511 176.094 -0.011 0.000 1.048 123 V CA 1.438 63.727 62.300 -0.018 0.000 1.049 123 V CB -0.980 30.833 31.823 -0.016 0.000 0.672 123 V HN -0.038 nan 8.190 nan 0.000 0.457 124 V N 0.093 120.004 119.914 -0.005 0.000 2.427 124 V HA -0.221 3.907 4.120 0.014 0.000 0.248 124 V C 2.247 178.346 176.094 0.008 0.000 1.051 124 V CA 1.966 64.271 62.300 0.009 0.000 1.048 124 V CB -0.649 31.190 31.823 0.027 0.000 0.666 124 V HN 0.553 nan 8.190 nan 0.000 0.456 125 D N -0.074 120.324 120.400 -0.004 0.000 2.144 125 D HA -0.151 4.497 4.640 0.014 0.000 0.199 125 D C 2.211 178.512 176.300 0.002 0.000 0.984 125 D CA 1.073 55.072 54.000 -0.001 0.000 0.834 125 D CB -0.151 40.641 40.800 -0.013 0.000 0.955 125 D HN 0.347 nan 8.370 nan 0.000 0.465 126 K N 0.296 120.693 120.400 -0.004 0.000 2.097 126 K HA -0.027 4.301 4.320 0.014 0.000 0.206 126 K C 2.077 178.677 176.600 0.001 0.000 1.049 126 K CA 0.469 56.754 56.287 -0.004 0.000 0.933 126 K CB -0.034 32.459 32.500 -0.012 0.000 0.717 126 K HN 0.164 nan 8.250 nan 0.000 0.442 127 L N 0.419 121.643 121.223 0.002 0.000 2.492 127 L HA -0.045 4.304 4.340 0.014 0.000 0.223 127 L C 2.144 179.029 176.870 0.025 0.000 1.132 127 L CA 0.227 55.071 54.840 0.005 0.000 0.850 127 L CB -0.207 41.849 42.059 -0.004 0.000 0.966 127 L HN 0.274 nan 8.230 nan 0.000 0.454 128 E N 0.999 121.218 120.200 0.030 0.000 2.132 128 E HA -0.334 4.025 4.350 0.014 0.000 0.218 128 E C 1.594 178.229 176.600 0.058 0.000 1.058 128 E CA 2.272 58.700 56.400 0.047 0.000 0.882 128 E CB 0.094 29.815 29.700 0.036 0.000 0.774 128 E HN 0.483 nan 8.360 nan 0.000 0.467 129 N N -0.184 118.543 118.700 0.045 0.000 2.300 129 N HA -0.052 4.697 4.740 0.014 0.000 0.179 129 N C 1.732 177.277 175.510 0.058 0.000 1.016 129 N CA 0.839 53.917 53.050 0.048 0.000 0.876 129 N CB -0.183 38.324 38.487 0.034 0.000 0.979 129 N HN 0.178 nan 8.380 nan 0.000 0.432 130 R N 0.212 120.742 120.500 0.050 0.000 2.148 130 R HA 0.133 4.482 4.340 0.014 0.000 0.227 130 R C 1.959 178.314 176.300 0.092 0.000 1.103 130 R CA 0.593 56.726 56.100 0.054 0.000 0.983 130 R CB -0.115 30.201 30.300 0.028 0.000 0.874 130 R HN 0.244 nan 8.270 nan 0.000 0.451 131 I N 0.443 121.077 120.570 0.107 0.000 2.233 131 I HA -0.270 3.909 4.170 0.014 0.000 0.243 131 I C 2.746 179.036 176.117 0.289 0.000 1.093 131 I CA 1.215 62.633 61.300 0.196 0.000 1.380 131 I CB -0.255 37.841 38.000 0.159 0.000 1.067 131 I HN 0.244 nan 8.210 nan 0.000 0.413 132 Q N 0.996 120.906 119.800 0.184 0.000 2.020 132 Q HA -0.302 4.046 4.340 0.014 0.000 0.202 132 Q C 2.147 178.222 176.000 0.125 0.000 0.982 132 Q CA 2.156 58.047 55.803 0.146 0.000 0.838 132 Q CB -0.058 28.738 28.738 0.097 0.000 0.899 132 Q HN 0.451 nan 8.270 nan 0.000 0.423 133 E N 0.148 120.412 120.200 0.106 0.000 2.058 133 E HA -0.224 4.134 4.350 0.014 0.000 0.194 133 E C 2.095 178.758 176.600 0.105 0.000 0.997 133 E CA 1.168 57.618 56.400 0.085 0.000 0.801 133 E CB -0.249 29.491 29.700 0.067 0.000 0.746 133 E HN 0.424 nan 8.360 nan 0.000 0.450 134 L N 0.134 121.450 121.223 0.154 0.000 2.046 134 L HA -0.153 4.196 4.340 0.014 0.000 0.208 134 L C 2.484 179.466 176.870 0.188 0.000 1.077 134 L CA 1.481 56.432 54.840 0.186 0.000 0.747 134 L CB -0.602 41.606 42.059 0.248 0.000 0.896 134 L HN 0.320 nan 8.230 nan 0.000 0.432 135 A N -0.774 122.155 122.820 0.181 0.000 1.883 135 A HA -0.259 4.069 4.320 0.014 0.000 0.217 135 A C 2.373 179.998 177.584 0.069 0.000 1.186 135 A CA 1.903 53.935 52.037 -0.009 0.000 0.624 135 A CB -1.226 17.685 19.000 -0.147 0.000 0.822 135 A HN 0.620 nan 8.150 nan 0.000 0.444 136 C N -1.199 118.131 119.300 0.051 0.000 2.432 136 C HA -0.061 4.407 4.460 0.014 0.000 0.277 136 C C 3.326 178.327 174.990 0.019 0.000 1.249 136 C CA 1.306 60.334 59.018 0.016 0.000 1.725 136 C CB -1.158 26.593 27.740 0.019 0.000 2.028 136 C HN 0.722 nan 8.230 nan 0.000 0.477 137 S N 0.562 116.290 115.700 0.046 0.000 2.359 137 S HA -0.172 4.307 4.470 0.014 0.000 0.223 137 S C 1.796 176.428 174.600 0.053 0.000 1.039 137 S CA 1.574 59.801 58.200 0.045 0.000 1.042 137 S CB -0.356 62.879 63.200 0.057 0.000 0.915 137 S HN 0.373 nan 8.310 nan 0.000 0.439 138 L N 1.278 122.556 121.223 0.092 0.000 2.042 138 L HA 0.055 4.403 4.340 0.014 0.000 0.210 138 L C 2.324 179.256 176.870 0.104 0.000 1.076 138 L CA 1.623 56.544 54.840 0.134 0.000 0.749 138 L CB -1.115 41.079 42.059 0.225 0.000 0.893 138 L HN 0.441 nan 8.230 nan 0.000 0.432 139 I N -1.214 119.376 120.570 0.033 0.000 2.406 139 I HA -0.200 3.978 4.170 0.014 0.000 0.249 139 I C 2.405 178.404 176.117 -0.196 0.000 1.122 139 I CA 0.621 61.811 61.300 -0.184 0.000 1.431 139 I CB -0.092 37.725 38.000 -0.305 0.000 1.087 139 I HN 0.207 nan 8.210 nan 0.000 0.424 140 E N 1.037 121.174 120.200 -0.104 0.000 2.110 140 E HA -0.163 4.196 4.350 0.014 0.000 0.193 140 E C 2.159 178.739 176.600 -0.033 0.000 0.988 140 E CA 1.613 57.967 56.400 -0.078 0.000 0.804 140 E CB -0.105 29.569 29.700 -0.045 0.000 0.745 140 E HN 0.259 nan 8.360 nan 0.000 0.458 141 S N -0.190 115.508 115.700 -0.002 0.000 2.406 141 S HA -0.007 4.472 4.470 0.014 0.000 0.228 141 S C 1.833 176.462 174.600 0.048 0.000 1.020 141 S CA 0.804 59.020 58.200 0.026 0.000 0.965 141 S CB -0.152 63.072 63.200 0.039 0.000 0.798 141 S HN 0.264 nan 8.310 nan 0.000 0.488 142 L N 0.904 122.160 121.223 0.055 0.000 2.240 142 L HA 0.055 4.404 4.340 0.014 0.000 0.211 142 L C 2.626 179.626 176.870 0.217 0.000 1.106 142 L CA 0.620 55.547 54.840 0.145 0.000 0.793 142 L CB -0.377 41.789 42.059 0.179 0.000 0.927 142 L HN 0.228 nan 8.230 nan 0.000 0.446 143 R N 0.904 121.445 120.500 0.067 0.000 2.094 143 R HA -0.181 4.167 4.340 0.014 0.000 0.239 143 R C -0.485 175.968 176.300 0.256 0.000 1.137 143 R CA 2.150 58.303 56.100 0.087 0.000 0.943 143 R CB -1.180 29.071 30.300 -0.081 0.000 0.850 143 R HN 0.254 nan 8.270 nan 0.000 0.433 144 P HA -0.087 nan 4.420 nan 0.000 0.225 144 P C 0.537 177.864 177.300 0.044 0.000 1.156 144 P CA 1.211 64.363 63.100 0.086 0.000 0.787 144 P CB 0.012 31.736 31.700 0.041 0.000 0.802 145 Q N -0.487 119.337 119.800 0.040 0.000 2.291 145 Q HA 0.069 4.417 4.340 0.014 0.000 0.205 145 Q C 1.587 177.423 176.000 -0.274 0.000 0.970 145 Q CA 1.098 56.859 55.803 -0.069 0.000 0.876 145 Q CB -0.638 28.083 28.738 -0.028 0.000 0.935 145 Q HN 0.279 nan 8.270 nan 0.000 0.455 146 G N 1.045 109.539 108.800 -0.509 0.000 2.155 146 G HA2 -0.331 3.637 3.960 0.014 0.000 0.257 146 G HA3 -0.331 3.637 3.960 0.014 0.000 0.257 146 G C -0.117 173.838 174.900 -1.576 0.000 0.983 146 G CA 0.785 45.161 45.100 -1.206 0.000 0.676 146 G HN 0.460 nan 8.290 nan 0.000 0.528 147 Q N -1.757 117.221 119.800 -1.369 0.000 2.647 147 Q HA 0.621 4.970 4.340 0.014 0.000 0.283 147 Q C -0.415 175.435 176.000 -0.249 0.000 0.943 147 Q CA -0.714 54.600 55.803 -0.815 0.000 0.813 147 Q CB 1.583 30.104 28.738 -0.361 0.000 1.477 147 Q HN 1.448 nan 8.270 nan 0.000 0.393 148 C N -0.188 119.161 119.300 0.083 0.000 3.312 148 C HA 0.648 5.116 4.460 0.014 0.000 0.332 148 C C -1.594 173.530 174.990 0.224 0.000 1.340 148 C CA -0.815 58.350 59.018 0.246 0.000 1.265 148 C CB 1.542 29.576 27.740 0.489 0.000 1.563 148 C HN 0.895 nan 8.230 nan 0.000 0.471 149 N N 1.395 120.205 118.700 0.184 0.000 2.589 149 N HA 0.240 4.988 4.740 0.014 0.000 0.232 149 N C 0.130 175.755 175.510 0.191 0.000 1.015 149 N CA -0.324 52.821 53.050 0.160 0.000 0.931 149 N CB 0.889 39.432 38.487 0.094 0.000 1.150 149 N HN 0.783 nan 8.380 nan 0.000 0.512 150 F N 2.798 122.802 119.950 0.091 0.000 2.161 150 F HA -0.246 4.289 4.527 0.015 0.000 0.300 150 F C 2.455 178.292 175.800 0.061 0.000 1.089 150 F CA 1.717 59.759 58.000 0.071 0.000 1.282 150 F CB -0.086 38.882 39.000 -0.053 0.000 1.010 150 F HN 0.399 nan 8.300 nan 0.000 0.485 151 T N -2.412 112.164 114.554 0.037 0.000 2.708 151 T HA -0.213 4.146 4.350 0.014 0.000 0.266 151 T C 1.778 176.414 174.700 -0.106 0.000 1.037 151 T CA 1.743 63.803 62.100 -0.065 0.000 1.146 151 T CB -0.646 68.220 68.868 -0.004 0.000 0.865 151 T HN 0.474 nan 8.240 nan 0.000 0.435 152 E N 0.793 120.968 120.200 -0.042 0.000 2.158 152 E HA -0.053 4.306 4.350 0.014 0.000 0.191 152 E C 1.688 178.270 176.600 -0.030 0.000 0.982 152 E CA 1.035 57.419 56.400 -0.026 0.000 0.823 152 E CB 0.065 29.771 29.700 0.011 0.000 0.766 152 E HN 0.546 nan 8.360 nan 0.000 0.468 153 D N -1.322 119.070 120.400 -0.014 0.000 2.366 153 D HA -0.015 4.633 4.640 0.014 0.000 0.205 153 D C 0.802 177.138 176.300 0.060 0.000 1.022 153 D CA 0.650 54.679 54.000 0.049 0.000 0.868 153 D CB 0.406 41.289 40.800 0.138 0.000 0.953 153 D HN 0.167 nan 8.370 nan 0.000 0.514 154 Y N 0.134 120.264 120.300 -0.283 0.000 2.965 154 Y HA 0.348 4.907 4.550 0.015 0.000 0.242 154 Y C 2.024 177.699 175.900 -0.374 0.000 1.078 154 Y CA 0.565 58.464 58.100 -0.335 0.000 1.288 154 Y CB -0.156 38.033 38.460 -0.452 0.000 1.459 154 Y HN -0.143 nan 8.280 nan 0.000 0.438 155 A N 0.758 123.223 122.820 -0.592 0.000 1.940 155 A HA -0.178 4.150 4.320 0.014 0.000 0.219 155 A C 1.832 179.317 177.584 -0.164 0.000 1.176 155 A CA 2.289 54.140 52.037 -0.310 0.000 0.631 155 A CB -0.569 18.268 19.000 -0.272 0.000 0.814 155 A HN 0.664 nan 8.150 nan 0.000 0.446 156 E N -0.725 119.377 120.200 -0.164 0.000 2.014 156 E HA -0.083 4.275 4.350 0.014 0.000 0.190 156 E C -0.561 175.980 176.600 -0.099 0.000 0.980 156 E CA 0.864 57.202 56.400 -0.103 0.000 0.807 156 E CB -0.637 29.019 29.700 -0.074 0.000 0.770 156 E HN 0.464 nan 8.360 nan 0.000 0.451 157 P HA -0.200 nan 4.420 nan 0.000 0.216 157 P C 1.305 178.560 177.300 -0.076 0.000 1.150 157 P CA 1.187 64.243 63.100 -0.072 0.000 0.837 157 P CB -0.062 31.606 31.700 -0.053 0.000 0.786 158 F N 3.080 122.814 119.950 -0.359 0.000 2.039 158 F HA -0.013 4.522 4.527 0.014 0.000 0.294 158 F C -0.851 174.845 175.800 -0.174 0.000 1.130 158 F CA 1.388 59.160 58.000 -0.380 0.000 1.189 158 F CB -2.002 36.492 39.000 -0.842 0.000 0.983 158 F HN -0.052 nan 8.300 nan 0.000 0.471 159 P HA -0.110 nan 4.420 nan 0.000 0.217 159 P C 2.195 179.386 177.300 -0.182 0.000 1.151 159 P CA 1.844 64.707 63.100 -0.395 0.000 0.828 159 P CB -0.184 31.409 31.700 -0.179 0.000 0.788 160 I N -0.354 120.149 120.570 -0.112 0.000 2.252 160 I HA -0.166 4.012 4.170 0.014 0.000 0.245 160 I C 2.723 178.851 176.117 0.019 0.000 1.102 160 I CA 1.269 62.554 61.300 -0.025 0.000 1.385 160 I CB -0.468 37.512 38.000 -0.033 0.000 1.064 160 I HN -0.144 nan 8.210 nan 0.000 0.414 161 R N 0.469 120.950 120.500 -0.032 0.000 2.120 161 R HA -0.111 4.237 4.340 0.014 0.000 0.234 161 R C 2.260 178.542 176.300 -0.030 0.000 1.123 161 R CA 1.084 57.175 56.100 -0.015 0.000 0.975 161 R CB -0.148 30.143 30.300 -0.015 0.000 0.866 161 R HN 0.281 nan 8.270 nan 0.000 0.446 162 I N 0.201 120.717 120.570 -0.088 0.000 2.179 162 I HA -0.271 3.908 4.170 0.014 0.000 0.242 162 I C 2.202 178.297 176.117 -0.037 0.000 1.088 162 I CA 1.322 62.566 61.300 -0.095 0.000 1.357 162 I CB -0.933 36.948 38.000 -0.199 0.000 1.051 162 I HN 0.069 nan 8.210 nan 0.000 0.409 163 F N 1.555 121.439 119.950 -0.111 0.000 2.095 163 F HA -0.253 4.281 4.527 0.012 0.000 0.298 163 F C 2.587 178.361 175.800 -0.044 0.000 1.104 163 F CA 1.658 59.615 58.000 -0.072 0.000 1.232 163 F CB -0.136 38.822 39.000 -0.071 0.000 0.987 163 F HN -0.072 nan 8.300 nan 0.000 0.475 164 M N -0.285 119.341 119.600 0.043 0.000 2.213 164 M HA -0.135 4.354 4.480 0.014 0.000 0.263 164 M C 2.265 178.504 176.300 -0.102 0.000 1.062 164 M CA 1.209 56.499 55.300 -0.017 0.000 1.105 164 M CB -1.517 31.123 32.600 0.065 0.000 1.385 164 M HN 0.395 nan 8.290 nan 0.000 0.417 165 L N 0.548 121.717 121.223 -0.090 0.000 2.027 165 L HA -0.132 4.216 4.340 0.014 0.000 0.206 165 L C 2.200 178.989 176.870 -0.135 0.000 1.074 165 L CA 1.487 56.276 54.840 -0.086 0.000 0.745 165 L CB -0.958 41.066 42.059 -0.058 0.000 0.898 165 L HN 0.183 nan 8.230 nan 0.000 0.433 166 L N 0.322 121.423 121.223 -0.202 0.000 2.046 166 L HA -0.063 4.285 4.340 0.014 0.000 0.208 166 L C 2.328 179.028 176.870 -0.283 0.000 1.077 166 L CA 2.114 56.814 54.840 -0.234 0.000 0.747 166 L CB -1.096 40.797 42.059 -0.276 0.000 0.896 166 L HN 0.346 nan 8.230 nan 0.000 0.432 167 A N -1.242 121.326 122.820 -0.419 0.000 2.251 167 A HA 0.377 4.706 4.320 0.014 0.000 0.209 167 A C 1.577 179.071 177.584 -0.149 0.000 1.187 167 A CA 0.558 52.396 52.037 -0.331 0.000 0.823 167 A CB -0.963 17.753 19.000 -0.474 0.000 0.846 167 A HN 0.797 nan 8.150 nan 0.000 0.486 168 G N -0.579 108.149 108.800 -0.119 0.000 2.273 168 G HA2 -0.218 3.751 3.960 0.014 0.000 0.280 168 G HA3 -0.218 3.751 3.960 0.014 0.000 0.280 168 G C -0.121 174.767 174.900 -0.021 0.000 1.047 168 G CA 0.609 45.673 45.100 -0.059 0.000 0.869 168 G HN 0.485 nan 8.290 nan 0.000 0.502 169 L N 0.421 121.642 121.223 -0.002 0.000 2.334 169 L HA 0.554 4.903 4.340 0.014 0.000 0.273 169 L C -1.709 175.198 176.870 0.061 0.000 1.013 169 L CA -2.551 52.328 54.840 0.065 0.000 0.816 169 L CB 1.928 44.074 42.059 0.144 0.000 1.278 169 L HN -0.064 nan 8.230 nan 0.000 0.431 170 P HA 0.098 nan 4.420 nan 0.000 0.271 170 P C -0.115 177.224 177.300 0.066 0.000 1.216 170 P CA -0.199 62.936 63.100 0.058 0.000 0.771 170 P CB 0.814 32.547 31.700 0.055 0.000 0.864 171 E N 1.608 121.835 120.200 0.045 0.000 2.265 171 E HA -0.207 4.151 4.350 0.014 0.000 0.196 171 E C 1.481 178.107 176.600 0.044 0.000 0.996 171 E CA 1.021 57.446 56.400 0.042 0.000 0.832 171 E CB 0.047 29.764 29.700 0.029 0.000 0.756 171 E HN 0.677 nan 8.360 nan 0.000 0.491 172 E N 0.927 121.154 120.200 0.044 0.000 2.409 172 E HA -0.181 4.177 4.350 0.014 0.000 0.198 172 E C 0.678 177.311 176.600 0.056 0.000 1.024 172 E CA 0.886 57.311 56.400 0.042 0.000 0.861 172 E CB 0.050 29.770 29.700 0.034 0.000 0.788 172 E HN 0.122 nan 8.360 nan 0.000 0.521 173 D N 0.734 121.180 120.400 0.077 0.000 2.349 173 D HA 0.093 4.741 4.640 0.014 0.000 0.215 173 D C 1.707 178.042 176.300 0.059 0.000 1.016 173 D CA 0.141 54.197 54.000 0.093 0.000 0.870 173 D CB 0.048 40.950 40.800 0.169 0.000 0.917 173 D HN 0.294 nan 8.370 nan 0.000 0.524 174 I N 1.447 122.045 120.570 0.048 0.000 2.163 174 I HA -0.211 3.968 4.170 0.014 0.000 0.243 174 I C -0.606 175.530 176.117 0.032 0.000 1.085 174 I CA 1.233 62.550 61.300 0.028 0.000 1.347 174 I CB -1.128 36.887 38.000 0.024 0.000 1.044 174 I HN 0.006 nan 8.210 nan 0.000 0.408 175 P HA -0.220 nan 4.420 nan 0.000 0.216 175 P C 1.459 178.814 177.300 0.092 0.000 1.153 175 P CA 1.680 64.815 63.100 0.058 0.000 0.858 175 P CB -0.073 31.657 31.700 0.051 0.000 0.789 176 H N -0.549 118.520 119.070 -0.001 0.000 2.293 176 H HA -0.043 4.517 4.556 0.007 0.000 0.300 176 H C 1.826 177.157 175.328 0.005 0.000 1.082 176 H CA 1.532 57.584 56.048 0.007 0.000 1.308 176 H CB -0.899 28.852 29.762 -0.018 0.000 1.375 176 H HN -0.053 nan 8.280 nan 0.000 0.495 177 L N -0.123 121.076 121.223 -0.039 0.000 2.056 177 L HA -0.119 4.229 4.340 0.014 0.000 0.207 177 L C 2.517 179.309 176.870 -0.131 0.000 1.078 177 L CA 1.483 56.224 54.840 -0.164 0.000 0.749 177 L CB -0.378 41.564 42.059 -0.195 0.000 0.901 177 L HN 0.211 nan 8.230 nan 0.000 0.433 178 K N 0.097 120.458 120.400 -0.066 0.000 2.057 178 K HA -0.253 4.076 4.320 0.014 0.000 0.207 178 K C 2.146 178.716 176.600 -0.050 0.000 1.049 178 K CA 1.549 57.801 56.287 -0.058 0.000 0.931 178 K CB -0.602 31.883 32.500 -0.025 0.000 0.714 178 K HN 0.239 nan 8.250 nan 0.000 0.440 179 Y N 0.834 121.060 120.300 -0.123 0.000 2.097 179 Y HA -0.180 4.379 4.550 0.015 0.000 0.282 179 Y C 1.580 177.390 175.900 -0.151 0.000 1.152 179 Y CA 1.998 60.024 58.100 -0.123 0.000 1.136 179 Y CB -0.272 38.109 38.460 -0.131 0.000 0.975 179 Y HN 0.028 nan 8.280 nan 0.000 0.498 180 L N -0.116 120.942 121.223 -0.274 0.000 2.046 180 L HA -0.227 4.121 4.340 0.014 0.000 0.208 180 L C 2.678 179.364 176.870 -0.306 0.000 1.077 180 L CA 2.023 56.649 54.840 -0.357 0.000 0.747 180 L CB -1.283 40.617 42.059 -0.265 0.000 0.896 180 L HN 0.441 nan 8.230 nan 0.000 0.432 181 T N -3.810 110.612 114.554 -0.220 0.000 2.746 181 T HA -0.183 4.175 4.350 0.014 0.000 0.267 181 T C 1.496 176.125 174.700 -0.118 0.000 1.039 181 T CA 1.377 63.386 62.100 -0.151 0.000 1.142 181 T CB -0.395 68.389 68.868 -0.138 0.000 0.866 181 T HN 0.179 nan 8.240 nan 0.000 0.444 182 D N 1.244 121.547 120.400 -0.161 0.000 2.149 182 D HA -0.084 4.565 4.640 0.014 0.000 0.198 182 D C 2.442 178.651 176.300 -0.151 0.000 0.990 182 D CA 0.969 54.890 54.000 -0.131 0.000 0.839 182 D CB -0.321 40.394 40.800 -0.143 0.000 0.948 182 D HN 0.337 nan 8.370 nan 0.000 0.460 183 Q N -0.451 119.169 119.800 -0.299 0.000 2.224 183 Q HA 0.014 4.363 4.340 0.014 0.000 0.203 183 Q C 2.155 178.112 176.000 -0.072 0.000 0.970 183 Q CA 0.644 56.295 55.803 -0.254 0.000 0.865 183 Q CB -0.270 28.220 28.738 -0.414 0.000 0.922 183 Q HN 0.453 nan 8.270 nan 0.000 0.445 184 M N -0.394 119.195 119.600 -0.018 0.000 2.349 184 M HA -0.068 4.420 4.480 0.014 0.000 0.266 184 M C 1.740 178.280 176.300 0.400 0.000 1.076 184 M CA 1.670 57.107 55.300 0.228 0.000 1.126 184 M CB 0.024 32.722 32.600 0.164 0.000 1.392 184 M HN 0.275 nan 8.290 nan 0.000 0.440 185 T N -2.511 112.175 114.554 0.221 0.000 3.026 185 T HA 0.185 4.543 4.350 0.014 0.000 0.245 185 T C 0.950 175.777 174.700 0.212 0.000 1.004 185 T CA -0.218 61.999 62.100 0.195 0.000 1.069 185 T CB 0.146 69.089 68.868 0.125 0.000 1.005 185 T HN 0.244 nan 8.240 nan 0.000 0.472 186 R N 2.503 123.089 120.500 0.143 0.000 2.629 186 R HA 0.362 4.710 4.340 0.014 0.000 0.277 186 R C -3.020 173.304 176.300 0.040 0.000 1.637 186 R CA -1.770 54.422 56.100 0.154 0.000 1.663 186 R CB 1.110 31.486 30.300 0.126 0.000 1.228 186 R HN 0.331 nan 8.270 nan 0.000 0.632 187 P HA -0.014 nan 4.420 nan 0.000 0.267 187 P C -0.282 176.975 177.300 -0.072 0.000 1.209 187 P CA 0.069 63.117 63.100 -0.087 0.000 0.763 187 P CB 0.875 32.494 31.700 -0.135 0.000 0.816 188 D N 1.810 122.183 120.400 -0.047 0.000 2.339 188 D HA 0.096 4.745 4.640 0.014 0.000 0.217 188 D C 1.367 177.659 176.300 -0.013 0.000 1.050 188 D CA 0.377 54.368 54.000 -0.015 0.000 0.856 188 D CB -0.320 40.490 40.800 0.017 0.000 0.922 188 D HN 0.583 nan 8.370 nan 0.000 0.518 189 G N 0.029 108.813 108.800 -0.027 0.000 2.218 189 G HA2 -0.340 3.628 3.960 0.014 0.000 0.216 189 G HA3 -0.340 3.628 3.960 0.014 0.000 0.216 189 G C 1.271 176.175 174.900 0.008 0.000 0.994 189 G CA 0.594 45.684 45.100 -0.017 0.000 0.637 189 G HN 0.608 nan 8.290 nan 0.000 0.505 190 S N -0.762 114.959 115.700 0.035 0.000 2.423 190 S HA 0.420 4.898 4.470 0.014 0.000 0.231 190 S C 0.962 175.600 174.600 0.063 0.000 1.014 190 S CA 1.393 59.636 58.200 0.071 0.000 0.965 190 S CB 0.159 63.451 63.200 0.153 0.000 0.785 190 S HN 0.564 nan 8.310 nan 0.000 0.495 191 M N 1.990 121.606 119.600 0.026 0.000 2.378 191 M HA 0.306 4.794 4.480 0.014 0.000 0.289 191 M C -0.539 175.752 176.300 -0.015 0.000 1.136 191 M CA -0.498 54.806 55.300 0.006 0.000 0.917 191 M CB 2.604 35.194 32.600 -0.016 0.000 1.669 191 M HN 0.287 nan 8.290 nan 0.000 0.461 192 T N -0.692 113.863 114.554 0.002 0.000 2.813 192 T HA 0.169 4.527 4.350 0.014 0.000 0.297 192 T C 0.799 175.524 174.700 0.042 0.000 1.036 192 T CA -0.336 61.783 62.100 0.032 0.000 1.044 192 T CB 0.622 69.518 68.868 0.047 0.000 0.993 192 T HN 0.577 nan 8.240 nan 0.000 0.535 193 F N 1.652 121.589 119.950 -0.022 0.000 2.095 193 F HA -0.000 4.538 4.527 0.019 0.000 0.298 193 F C 2.576 178.337 175.800 -0.065 0.000 1.104 193 F CA 1.869 59.863 58.000 -0.010 0.000 1.232 193 F CB -1.032 38.003 39.000 0.058 0.000 0.987 193 F HN 0.745 nan 8.300 nan 0.000 0.475 194 A N -0.020 122.898 122.820 0.164 0.000 1.908 194 A HA -0.248 4.080 4.320 0.014 0.000 0.218 194 A C 2.108 179.631 177.584 -0.102 0.000 1.181 194 A CA 2.098 54.153 52.037 0.031 0.000 0.627 194 A CB -0.939 18.107 19.000 0.077 0.000 0.818 194 A HN 0.594 nan 8.150 nan 0.000 0.445 195 E N -0.554 119.603 120.200 -0.073 0.000 2.072 195 E HA -0.026 4.332 4.350 0.014 0.000 0.191 195 E C 2.317 178.839 176.600 -0.130 0.000 0.985 195 E CA 0.902 57.261 56.400 -0.070 0.000 0.801 195 E CB -0.255 29.431 29.700 -0.024 0.000 0.750 195 E HN 0.620 nan 8.360 nan 0.000 0.452 196 A N 1.466 124.161 122.820 -0.208 0.000 1.930 196 A HA -0.192 4.136 4.320 0.014 0.000 0.217 196 A C 2.041 179.411 177.584 -0.357 0.000 1.175 196 A CA 1.326 53.206 52.037 -0.262 0.000 0.627 196 A CB -0.292 18.520 19.000 -0.313 0.000 0.815 196 A HN 0.032 nan 8.150 nan 0.000 0.443 197 K N -0.572 119.494 120.400 -0.556 0.000 2.057 197 K HA -0.188 4.141 4.320 0.014 0.000 0.206 197 K C 1.919 178.170 176.600 -0.582 0.000 1.050 197 K CA 1.636 57.501 56.287 -0.704 0.000 0.935 197 K CB -0.091 31.835 32.500 -0.956 0.000 0.715 197 K HN 0.320 nan 8.250 nan 0.000 0.439 198 E N 0.370 120.379 120.200 -0.318 0.000 2.150 198 E HA -0.071 4.287 4.350 0.014 0.000 0.193 198 E C 1.534 178.133 176.600 -0.001 0.000 0.985 198 E CA 1.220 57.559 56.400 -0.102 0.000 0.814 198 E CB -0.091 29.592 29.700 -0.027 0.000 0.752 198 E HN 0.406 nan 8.360 nan 0.000 0.466 199 A N 0.020 122.822 122.820 -0.029 0.000 1.929 199 A HA -0.079 4.249 4.320 0.014 0.000 0.216 199 A C 2.087 179.742 177.584 0.119 0.000 1.176 199 A CA 1.114 53.192 52.037 0.067 0.000 0.628 199 A CB -0.526 18.504 19.000 0.050 0.000 0.816 199 A HN 0.338 nan 8.150 nan 0.000 0.444 200 L N -1.464 119.764 121.223 0.008 0.000 2.056 200 L HA -0.103 4.245 4.340 0.014 0.000 0.207 200 L C 2.221 179.262 176.870 0.285 0.000 1.078 200 L CA 1.838 56.726 54.840 0.080 0.000 0.749 200 L CB -0.804 41.224 42.059 -0.053 0.000 0.901 200 L HN 0.437 nan 8.230 nan 0.000 0.433 201 Y N -0.073 120.291 120.300 0.106 0.000 2.181 201 Y HA -0.222 4.334 4.550 0.010 0.000 0.288 201 Y C 2.588 178.549 175.900 0.101 0.000 1.146 201 Y CA 1.243 59.400 58.100 0.095 0.000 1.164 201 Y CB -1.119 37.367 38.460 0.043 0.000 0.982 201 Y HN 0.404 nan 8.280 nan 0.000 0.515 202 D N -1.093 119.467 120.400 0.266 0.000 2.149 202 D HA -0.258 4.390 4.640 0.014 0.000 0.198 202 D C 2.163 178.574 176.300 0.185 0.000 0.990 202 D CA 1.157 55.267 54.000 0.183 0.000 0.839 202 D CB -0.398 40.495 40.800 0.156 0.000 0.948 202 D HN 0.354 nan 8.370 nan 0.000 0.460 203 Y N 0.370 120.746 120.300 0.127 0.000 2.200 203 Y HA -0.066 4.488 4.550 0.006 0.000 0.290 203 Y C 1.853 177.807 175.900 0.089 0.000 1.137 203 Y CA 1.419 59.583 58.100 0.107 0.000 1.163 203 Y CB -0.123 38.429 38.460 0.153 0.000 0.988 203 Y HN 0.016 nan 8.280 nan 0.000 0.518 204 L N -0.606 120.754 121.223 0.228 0.000 2.179 204 L HA -0.121 4.228 4.340 0.014 0.000 0.208 204 L C 2.307 179.181 176.870 0.007 0.000 1.096 204 L CA 0.658 55.568 54.840 0.116 0.000 0.779 204 L CB -0.385 41.813 42.059 0.231 0.000 0.922 204 L HN 0.266 nan 8.230 nan 0.000 0.443 205 I N 0.622 121.204 120.570 0.021 0.000 2.118 205 I HA -0.248 3.931 4.170 0.014 0.000 0.241 205 I C -0.237 175.857 176.117 -0.039 0.000 1.070 205 I CA 1.757 63.050 61.300 -0.011 0.000 1.327 205 I CB -1.336 36.665 38.000 0.002 0.000 1.034 205 I HN 0.245 nan 8.210 nan 0.000 0.405 206 P HA -0.109 nan 4.420 nan 0.000 0.221 206 P C 1.847 179.097 177.300 -0.084 0.000 1.150 206 P CA 1.569 64.626 63.100 -0.071 0.000 0.800 206 P CB -0.062 31.587 31.700 -0.086 0.000 0.787 207 I N -0.488 120.012 120.570 -0.117 0.000 2.202 207 I HA -0.193 3.985 4.170 0.014 0.000 0.242 207 I C 2.635 178.719 176.117 -0.054 0.000 1.091 207 I CA 1.248 62.486 61.300 -0.104 0.000 1.368 207 I CB -0.576 37.337 38.000 -0.145 0.000 1.058 207 I HN -0.188 nan 8.210 nan 0.000 0.410 208 I N 0.691 121.239 120.570 -0.038 0.000 2.286 208 I HA -0.289 3.889 4.170 0.014 0.000 0.248 208 I C 2.614 178.717 176.117 -0.024 0.000 1.115 208 I CA 1.400 62.688 61.300 -0.021 0.000 1.392 208 I CB -0.231 37.761 38.000 -0.013 0.000 1.065 208 I HN 0.256 nan 8.210 nan 0.000 0.418 209 E N 1.041 121.223 120.200 -0.029 0.000 2.072 209 E HA -0.293 4.065 4.350 0.014 0.000 0.191 209 E C 2.148 178.733 176.600 -0.026 0.000 0.985 209 E CA 1.480 57.865 56.400 -0.026 0.000 0.801 209 E CB -0.229 29.455 29.700 -0.027 0.000 0.750 209 E HN 0.406 nan 8.360 nan 0.000 0.452 210 Q N -0.011 119.770 119.800 -0.032 0.000 2.096 210 Q HA -0.206 4.142 4.340 0.014 0.000 0.204 210 Q C 2.027 178.012 176.000 -0.026 0.000 0.982 210 Q CA 1.703 57.487 55.803 -0.031 0.000 0.850 210 Q CB -0.025 28.689 28.738 -0.041 0.000 0.901 210 Q HN 0.187 nan 8.270 nan 0.000 0.422 211 R N -0.800 119.685 120.500 -0.025 0.000 2.246 211 R HA 0.086 4.434 4.340 0.014 0.000 0.199 211 R C 2.154 178.445 176.300 -0.015 0.000 0.984 211 R CA 0.340 56.428 56.100 -0.020 0.000 1.015 211 R CB 0.209 30.497 30.300 -0.020 0.000 0.930 211 R HN 0.159 nan 8.270 nan 0.000 0.475 212 R N -0.099 120.392 120.500 -0.015 0.000 2.153 212 R HA -0.018 4.330 4.340 0.014 0.000 0.218 212 R C 1.861 178.153 176.300 -0.012 0.000 1.072 212 R CA 0.793 56.886 56.100 -0.011 0.000 0.990 212 R CB 0.197 30.491 30.300 -0.010 0.000 0.889 212 R HN 0.132 nan 8.270 nan 0.000 0.452 213 Q N 0.349 120.141 119.800 -0.014 0.000 2.123 213 Q HA 0.047 4.396 4.340 0.014 0.000 0.196 213 Q C 0.310 176.302 176.000 -0.013 0.000 0.958 213 Q CA 1.163 56.958 55.803 -0.014 0.000 0.841 213 Q CB 0.469 29.198 28.738 -0.015 0.000 0.915 213 Q HN 0.096 nan 8.270 nan 0.000 0.455 214 K N 1.279 121.670 120.400 -0.015 0.000 2.753 214 K HA 0.338 4.667 4.320 0.014 0.000 0.185 214 K C -2.586 174.005 176.600 -0.016 0.000 1.071 214 K CA -1.500 54.778 56.287 -0.015 0.000 0.999 214 K CB 1.689 34.180 32.500 -0.016 0.000 1.244 214 K HN -0.039 nan 8.250 nan 0.000 0.594 215 P HA 0.022 nan 4.420 nan 0.000 0.268 215 P C 0.169 177.459 177.300 -0.016 0.000 1.204 215 P CA -0.017 63.074 63.100 -0.015 0.000 0.768 215 P CB 1.137 32.829 31.700 -0.013 0.000 0.842 216 G N 0.819 109.608 108.800 -0.018 0.000 2.857 216 G HA2 0.445 4.413 3.960 0.014 0.000 0.217 216 G HA3 0.445 4.413 3.960 0.014 0.000 0.217 216 G C 0.400 175.287 174.900 -0.021 0.000 1.357 216 G CA -0.187 44.901 45.100 -0.020 0.000 1.033 216 G HN 0.436 nan 8.290 nan 0.000 0.571 217 T N -1.718 112.821 114.554 -0.025 0.000 3.044 217 T HA 0.181 4.539 4.350 0.014 0.000 0.260 217 T C 0.453 175.132 174.700 -0.036 0.000 1.019 217 T CA 0.335 62.419 62.100 -0.026 0.000 0.921 217 T CB -0.226 68.627 68.868 -0.024 0.000 1.053 217 T HN 0.582 nan 8.240 nan 0.000 0.533 218 D N 1.219 121.594 120.400 -0.042 0.000 2.360 218 D HA 0.287 4.935 4.640 0.014 0.000 0.242 218 D C 1.428 177.691 176.300 -0.060 0.000 1.184 218 D CA -0.044 53.920 54.000 -0.060 0.000 0.930 218 D CB 1.402 42.165 40.800 -0.061 0.000 1.161 218 D HN 0.113 nan 8.370 nan 0.000 0.447 219 A N 1.425 124.191 122.820 -0.089 0.000 1.972 219 A HA -0.135 4.193 4.320 0.014 0.000 0.219 219 A C 2.365 179.924 177.584 -0.042 0.000 1.169 219 A CA 0.969 52.962 52.037 -0.075 0.000 0.635 219 A CB -0.699 18.227 19.000 -0.124 0.000 0.810 219 A HN 0.672 nan 8.150 nan 0.000 0.446 220 I N -0.313 120.232 120.570 -0.042 0.000 2.252 220 I HA -0.205 3.974 4.170 0.014 0.000 0.245 220 I C 2.606 178.719 176.117 -0.007 0.000 1.102 220 I CA 1.362 62.657 61.300 -0.009 0.000 1.385 220 I CB -0.292 37.709 38.000 0.002 0.000 1.064 220 I HN 0.225 nan 8.210 nan 0.000 0.414 221 S N 0.941 116.631 115.700 -0.017 0.000 2.370 221 S HA -0.128 4.350 4.470 0.014 0.000 0.226 221 S C 2.002 176.597 174.600 -0.009 0.000 1.033 221 S CA 1.300 59.492 58.200 -0.014 0.000 1.011 221 S CB -0.311 62.877 63.200 -0.019 0.000 0.852 221 S HN 0.351 nan 8.310 nan 0.000 0.457 222 I N 0.880 121.443 120.570 -0.011 0.000 2.252 222 I HA -0.110 4.068 4.170 0.014 0.000 0.245 222 I C 2.146 178.266 176.117 0.006 0.000 1.102 222 I CA 0.808 62.104 61.300 -0.006 0.000 1.385 222 I CB -0.362 37.631 38.000 -0.011 0.000 1.064 222 I HN 0.154 nan 8.210 nan 0.000 0.414 223 V N 0.984 120.906 119.914 0.014 0.000 2.323 223 V HA -0.224 3.905 4.120 0.014 0.000 0.244 223 V C 2.658 178.772 176.094 0.032 0.000 1.041 223 V CA 1.964 64.284 62.300 0.033 0.000 1.025 223 V CB -0.865 30.984 31.823 0.045 0.000 0.656 223 V HN 0.470 nan 8.190 nan 0.000 0.451 224 A N -0.051 122.781 122.820 0.021 0.000 2.015 224 A HA -0.128 4.200 4.320 0.014 0.000 0.219 224 A C 1.776 179.367 177.584 0.011 0.000 1.163 224 A CA 1.486 53.532 52.037 0.016 0.000 0.646 224 A CB -0.404 18.600 19.000 0.006 0.000 0.806 224 A HN 0.605 nan 8.150 nan 0.000 0.448 225 N N -0.012 118.693 118.700 0.007 0.000 2.235 225 N HA 0.111 4.859 4.740 0.014 0.000 0.209 225 N C 0.675 176.187 175.510 0.002 0.000 1.122 225 N CA 0.559 53.611 53.050 0.002 0.000 0.845 225 N CB 0.581 39.066 38.487 -0.004 0.000 1.004 225 N HN 0.406 nan 8.380 nan 0.000 0.499 226 G N 0.108 108.914 108.800 0.009 0.000 2.547 226 G HA2 0.396 4.364 3.960 0.014 0.000 0.291 226 G HA3 0.396 4.364 3.960 0.014 0.000 0.291 226 G C -0.316 174.583 174.900 -0.002 0.000 1.211 226 G CA -0.230 44.873 45.100 0.005 0.000 0.950 226 G HN 0.073 nan 8.290 nan 0.000 0.504 227 Q N -1.490 118.299 119.800 -0.018 0.000 2.348 227 Q HA 0.518 4.866 4.340 0.014 0.000 0.271 227 Q C -0.784 175.172 176.000 -0.073 0.000 1.067 227 Q CA -0.924 54.856 55.803 -0.038 0.000 0.839 227 Q CB 2.777 31.492 28.738 -0.039 0.000 1.354 227 Q HN 0.507 nan 8.270 nan 0.000 0.447 228 V N -0.120 119.721 119.914 -0.123 0.000 2.376 228 V HA 0.425 4.553 4.120 0.014 0.000 0.287 228 V C -0.468 175.503 176.094 -0.205 0.000 1.015 228 V CA -1.036 61.120 62.300 -0.241 0.000 0.834 228 V CB 1.064 32.586 31.823 -0.501 0.000 1.001 228 V HN 0.819 nan 8.190 nan 0.000 0.428 229 N N 3.934 122.534 118.700 -0.166 0.000 2.699 229 N HA -0.180 4.568 4.740 0.014 0.000 0.256 229 N C 1.320 176.778 175.510 -0.087 0.000 0.993 229 N CA 1.995 54.974 53.050 -0.118 0.000 0.759 229 N CB -1.166 37.244 38.487 -0.127 0.000 0.906 229 N HN 1.991 nan 8.380 nan 0.000 0.541 230 G N -1.717 107.039 108.800 -0.073 0.000 2.176 230 G HA2 -0.362 3.607 3.960 0.014 0.000 0.253 230 G HA3 -0.362 3.607 3.960 0.014 0.000 0.253 230 G C 0.026 174.899 174.900 -0.045 0.000 0.979 230 G CA 0.692 45.761 45.100 -0.051 0.000 0.641 230 G HN 0.900 nan 8.290 nan 0.000 0.530 231 R N -0.470 119.997 120.500 -0.055 0.000 2.740 231 R HA 0.766 5.114 4.340 0.014 0.000 0.282 231 R C -3.232 173.048 176.300 -0.033 0.000 0.969 231 R CA -2.491 53.585 56.100 -0.039 0.000 0.918 231 R CB 0.737 31.016 30.300 -0.035 0.000 1.175 231 R HN 0.055 nan 8.270 nan 0.000 0.464 232 P HA 0.038 nan 4.420 nan 0.000 0.268 232 P C -0.292 177.015 177.300 0.011 0.000 1.204 232 P CA -0.198 62.900 63.100 -0.005 0.000 0.768 232 P CB 0.492 32.191 31.700 -0.001 0.000 0.842 233 I N 2.668 123.253 120.570 0.024 0.000 2.754 233 I HA 0.058 4.236 4.170 0.014 0.000 0.285 233 I C 0.811 176.960 176.117 0.053 0.000 1.166 233 I CA 0.142 61.482 61.300 0.067 0.000 1.417 233 I CB 0.750 38.803 38.000 0.088 0.000 1.382 233 I HN 0.411 nan 8.210 nan 0.000 0.588 234 T N 2.281 116.874 114.554 0.066 0.000 2.874 234 T HA 0.204 4.562 4.350 0.014 0.000 0.281 234 T C 1.073 175.782 174.700 0.016 0.000 0.994 234 T CA -0.479 61.641 62.100 0.033 0.000 1.015 234 T CB 1.533 70.419 68.868 0.030 0.000 1.028 234 T HN 0.655 nan 8.240 nan 0.000 0.523 235 S N 0.432 116.129 115.700 -0.004 0.000 2.359 235 S HA -0.142 4.336 4.470 0.014 0.000 0.224 235 S C 1.760 176.330 174.600 -0.050 0.000 1.035 235 S CA 1.247 59.434 58.200 -0.022 0.000 1.018 235 S CB -0.571 62.613 63.200 -0.026 0.000 0.876 235 S HN 0.825 nan 8.310 nan 0.000 0.448 236 D N 0.807 121.170 120.400 -0.061 0.000 2.097 236 D HA -0.102 4.547 4.640 0.014 0.000 0.195 236 D C 1.986 178.214 176.300 -0.121 0.000 0.989 236 D CA 1.037 54.969 54.000 -0.112 0.000 0.827 236 D CB -0.097 40.651 40.800 -0.088 0.000 0.966 236 D HN 0.487 nan 8.370 nan 0.000 0.456 237 E N 0.439 120.605 120.200 -0.057 0.000 2.085 237 E HA -0.163 4.195 4.350 0.014 0.000 0.194 237 E C 2.110 178.697 176.600 -0.022 0.000 0.994 237 E CA 1.071 57.442 56.400 -0.048 0.000 0.801 237 E CB -0.068 29.681 29.700 0.083 0.000 0.743 237 E HN 0.204 nan 8.360 nan 0.000 0.453 238 A N 1.674 124.497 122.820 0.006 0.000 1.902 238 A HA -0.253 4.076 4.320 0.014 0.000 0.217 238 A C 2.079 179.662 177.584 -0.001 0.000 1.181 238 A CA 1.688 53.737 52.037 0.021 0.000 0.623 238 A CB -0.423 18.589 19.000 0.020 0.000 0.818 238 A HN 0.090 nan 8.150 nan 0.000 0.443 239 K N -0.279 120.082 120.400 -0.066 0.000 2.057 239 K HA -0.150 4.178 4.320 0.014 0.000 0.207 239 K C 2.167 178.716 176.600 -0.085 0.000 1.049 239 K CA 1.440 57.657 56.287 -0.117 0.000 0.931 239 K CB -0.198 32.132 32.500 -0.284 0.000 0.714 239 K HN 0.444 nan 8.250 nan 0.000 0.440 240 R N -0.118 120.304 120.500 -0.130 0.000 2.148 240 R HA -0.008 4.341 4.340 0.014 0.000 0.227 240 R C 2.365 178.773 176.300 0.181 0.000 1.103 240 R CA 1.465 57.613 56.100 0.081 0.000 0.983 240 R CB -0.098 30.186 30.300 -0.027 0.000 0.874 240 R HN 0.296 nan 8.270 nan 0.000 0.451 241 M N -0.822 118.824 119.600 0.077 0.000 2.248 241 M HA -0.100 4.388 4.480 0.014 0.000 0.265 241 M C 2.257 178.602 176.300 0.075 0.000 1.079 241 M CA 1.042 56.389 55.300 0.078 0.000 1.150 241 M CB -0.039 32.611 32.600 0.083 0.000 1.366 241 M HN 0.213 nan 8.290 nan 0.000 0.433 242 C N 0.541 119.895 119.300 0.091 0.000 2.435 242 C HA -0.050 4.418 4.460 0.014 0.000 0.279 242 C C 2.855 177.906 174.990 0.103 0.000 1.321 242 C CA 1.050 60.133 59.018 0.109 0.000 1.752 242 C CB -1.728 26.081 27.740 0.115 0.000 1.959 242 C HN 0.751 nan 8.230 nan 0.000 0.500 243 G N 0.254 109.134 108.800 0.133 0.000 2.418 243 G HA2 -0.190 3.779 3.960 0.014 0.000 0.217 243 G HA3 -0.190 3.779 3.960 0.014 0.000 0.217 243 G C 1.605 176.213 174.900 -0.487 0.000 1.158 243 G CA 0.539 45.671 45.100 0.054 0.000 0.771 243 G HN 0.471 nan 8.290 nan 0.000 0.545 244 L N 0.259 121.146 121.223 -0.560 0.000 2.056 244 L HA 0.099 4.447 4.340 0.014 0.000 0.207 244 L C 2.824 179.510 176.870 -0.307 0.000 1.078 244 L CA 1.321 55.748 54.840 -0.688 0.000 0.749 244 L CB -0.579 41.303 42.059 -0.295 0.000 0.901 244 L HN 0.231 nan 8.230 nan 0.000 0.433 245 L N -0.532 120.632 121.223 -0.097 0.000 2.083 245 L HA -0.278 4.071 4.340 0.014 0.000 0.209 245 L C 2.672 179.506 176.870 -0.061 0.000 1.083 245 L CA 0.992 55.862 54.840 0.050 0.000 0.752 245 L CB -0.433 41.755 42.059 0.216 0.000 0.899 245 L HN 0.286 nan 8.230 nan 0.000 0.433 246 L N -0.917 120.270 121.223 -0.060 0.000 2.017 246 L HA -0.227 4.121 4.340 0.014 0.000 0.208 246 L C 2.491 179.078 176.870 -0.471 0.000 1.073 246 L CA 1.068 55.744 54.840 -0.273 0.000 0.745 246 L CB -0.246 41.787 42.059 -0.044 0.000 0.894 246 L HN 0.043 nan 8.230 nan 0.000 0.432 247 V N -0.322 119.377 119.914 -0.358 0.000 2.343 247 V HA -0.226 3.902 4.120 0.014 0.000 0.247 247 V C 2.574 178.517 176.094 -0.252 0.000 1.051 247 V CA 1.944 64.074 62.300 -0.282 0.000 1.036 247 V CB -1.279 30.384 31.823 -0.265 0.000 0.654 247 V HN 0.604 nan 8.190 nan 0.000 0.451 248 G N 0.100 108.752 108.800 -0.247 0.000 2.440 248 G HA2 -0.181 3.787 3.960 0.014 0.000 0.218 248 G HA3 -0.181 3.787 3.960 0.014 0.000 0.218 248 G C 1.584 176.317 174.900 -0.278 0.000 1.154 248 G CA 0.969 45.962 45.100 -0.179 0.000 0.767 248 G HN 0.602 nan 8.290 nan 0.000 0.552 249 G N -0.086 108.341 108.800 -0.622 0.000 2.484 249 G HA2 0.092 4.061 3.960 0.014 0.000 0.218 249 G HA3 0.092 4.061 3.960 0.014 0.000 0.218 249 G C 1.426 176.009 174.900 -0.529 0.000 1.130 249 G CA 0.452 45.061 45.100 -0.818 0.000 0.784 249 G HN 0.349 nan 8.290 nan 0.000 0.543 250 L N -0.537 120.412 121.223 -0.456 0.000 2.638 250 L HA 0.373 4.721 4.340 0.014 0.000 0.232 250 L C 1.494 178.273 176.870 -0.152 0.000 1.099 250 L CA 0.761 55.443 54.840 -0.264 0.000 0.883 250 L CB 0.924 42.832 42.059 -0.252 0.000 1.136 250 L HN 0.026 nan 8.230 nan 0.000 0.492 251 D N -2.099 118.225 120.400 -0.127 0.000 2.753 251 D HA -0.027 4.621 4.640 0.014 0.000 0.291 251 D C 2.059 178.351 176.300 -0.013 0.000 1.075 251 D CA 1.302 55.267 54.000 -0.057 0.000 0.946 251 D CB 0.420 41.198 40.800 -0.035 0.000 1.376 251 D HN 0.191 nan 8.370 nan 0.000 0.482 252 T N -0.782 113.767 114.554 -0.008 0.000 2.588 252 T HA -0.122 4.236 4.350 0.014 0.000 0.261 252 T C 2.103 176.861 174.700 0.097 0.000 1.069 252 T CA 1.754 63.878 62.100 0.039 0.000 1.172 252 T CB -1.030 67.855 68.868 0.027 0.000 0.863 252 T HN -0.063 nan 8.240 nan 0.000 0.408 253 V N 1.772 121.740 119.914 0.089 0.000 2.392 253 V HA -0.159 3.970 4.120 0.014 0.000 0.249 253 V C 2.989 179.189 176.094 0.177 0.000 1.059 253 V CA 1.420 63.822 62.300 0.170 0.000 1.051 253 V CB -0.971 30.926 31.823 0.124 0.000 0.658 253 V HN 0.403 nan 8.190 nan 0.000 0.455 254 V N 0.908 120.867 119.914 0.074 0.000 2.250 254 V HA -0.330 3.799 4.120 0.014 0.000 0.250 254 V C 2.300 178.417 176.094 0.037 0.000 1.060 254 V CA 2.543 64.864 62.300 0.034 0.000 1.030 254 V CB -0.814 30.995 31.823 -0.023 0.000 0.643 254 V HN 0.629 nan 8.190 nan 0.000 0.445 255 N N -0.843 117.881 118.700 0.039 0.000 2.216 255 N HA -0.110 4.638 4.740 0.014 0.000 0.183 255 N C 1.789 177.309 175.510 0.016 0.000 1.017 255 N CA 1.492 54.519 53.050 -0.038 0.000 0.861 255 N CB -0.331 38.160 38.487 0.007 0.000 0.986 255 N HN 0.563 nan 8.380 nan 0.000 0.428 256 F N 2.284 122.287 119.950 0.089 0.000 2.134 256 F HA -0.044 4.491 4.527 0.013 0.000 0.299 256 F C 2.157 178.042 175.800 0.141 0.000 1.097 256 F CA 0.887 59.001 58.000 0.190 0.000 1.264 256 F CB -0.187 38.889 39.000 0.126 0.000 1.001 256 F HN -0.105 nan 8.300 nan 0.000 0.479 257 L N -0.510 120.778 121.223 0.108 0.000 2.043 257 L HA -0.286 4.062 4.340 0.014 0.000 0.212 257 L C 2.549 179.422 176.870 0.005 0.000 1.075 257 L CA 1.601 56.497 54.840 0.093 0.000 0.752 257 L CB -1.005 41.263 42.059 0.348 0.000 0.891 257 L HN 0.110 nan 8.230 nan 0.000 0.432 258 S N -0.582 115.120 115.700 0.004 0.000 2.382 258 S HA -0.117 4.362 4.470 0.014 0.000 0.228 258 S C 1.753 176.139 174.600 -0.356 0.000 1.027 258 S CA 1.186 59.333 58.200 -0.090 0.000 0.991 258 S CB -0.307 62.807 63.200 -0.142 0.000 0.823 258 S HN 0.219 nan 8.310 nan 0.000 0.469 259 F N 2.118 121.837 119.950 -0.386 0.000 2.134 259 F HA -0.087 4.448 4.527 0.014 0.000 0.299 259 F C 2.767 177.998 175.800 -0.948 0.000 1.097 259 F CA 0.934 58.553 58.000 -0.635 0.000 1.264 259 F CB -0.966 37.666 39.000 -0.613 0.000 1.001 259 F HN 0.098 nan 8.300 nan 0.000 0.479 260 S N -0.578 114.705 115.700 -0.696 0.000 2.368 260 S HA -0.153 4.325 4.470 0.014 0.000 0.224 260 S C 2.104 176.498 174.600 -0.343 0.000 1.029 260 S CA 0.993 58.847 58.200 -0.577 0.000 0.988 260 S CB -0.225 62.663 63.200 -0.521 0.000 0.838 260 S HN 0.172 nan 8.310 nan 0.000 0.462 261 M N 1.397 120.727 119.600 -0.450 0.000 2.200 261 M HA 0.017 4.505 4.480 0.014 0.000 0.265 261 M C 2.157 178.236 176.300 -0.368 0.000 1.066 261 M CA 1.144 56.093 55.300 -0.585 0.000 1.127 261 M CB -1.119 30.681 32.600 -1.334 0.000 1.379 261 M HN 0.431 nan 8.290 nan 0.000 0.420 262 E N -0.455 119.563 120.200 -0.303 0.000 2.051 262 E HA -0.254 4.104 4.350 0.014 0.000 0.192 262 E C 2.058 178.598 176.600 -0.099 0.000 0.991 262 E CA 1.361 57.670 56.400 -0.150 0.000 0.799 262 E CB -0.349 29.312 29.700 -0.066 0.000 0.748 262 E HN 0.396 nan 8.360 nan 0.000 0.449 263 F N 1.282 121.064 119.950 -0.280 0.000 2.095 263 F HA -0.195 4.340 4.527 0.013 0.000 0.298 263 F C 1.988 177.711 175.800 -0.128 0.000 1.104 263 F CA 1.477 59.370 58.000 -0.178 0.000 1.232 263 F CB -0.102 38.782 39.000 -0.194 0.000 0.987 263 F HN 0.018 nan 8.300 nan 0.000 0.475 264 L N -0.068 121.054 121.223 -0.168 0.000 2.093 264 L HA -0.162 4.187 4.340 0.014 0.000 0.208 264 L C 2.800 179.450 176.870 -0.367 0.000 1.085 264 L CA 0.991 55.702 54.840 -0.214 0.000 0.755 264 L CB -1.062 41.029 42.059 0.054 0.000 0.904 264 L HN 0.286 nan 8.230 nan 0.000 0.435 265 A N -0.030 122.657 122.820 -0.221 0.000 1.972 265 A HA -0.193 4.136 4.320 0.014 0.000 0.219 265 A C 2.215 179.628 177.584 -0.284 0.000 1.169 265 A CA 1.465 53.343 52.037 -0.265 0.000 0.635 265 A CB -0.238 18.798 19.000 0.060 0.000 0.810 265 A HN 0.313 nan 8.150 nan 0.000 0.446 266 K N -0.790 119.441 120.400 -0.281 0.000 2.426 266 K HA 0.109 4.437 4.320 0.014 0.000 0.193 266 K C 0.243 176.634 176.600 -0.348 0.000 1.028 266 K CA 0.535 56.668 56.287 -0.257 0.000 1.047 266 K CB 0.243 32.632 32.500 -0.185 0.000 0.821 266 K HN 0.252 nan 8.250 nan 0.000 0.513 267 S N 1.192 116.595 115.700 -0.494 0.000 2.259 267 S HA 0.231 4.709 4.470 0.014 0.000 0.181 267 S C -2.185 172.249 174.600 -0.276 0.000 1.589 267 S CA -1.747 56.174 58.200 -0.465 0.000 1.234 267 S CB 0.709 63.352 63.200 -0.927 0.000 1.119 267 S HN -0.077 nan 8.310 nan 0.000 0.458 268 P HA -0.127 nan 4.420 nan 0.000 0.216 268 P C 1.057 178.326 177.300 -0.051 0.000 1.150 268 P CA 1.105 64.120 63.100 -0.142 0.000 0.837 268 P CB 0.222 31.851 31.700 -0.118 0.000 0.786 269 E N -0.927 119.270 120.200 -0.006 0.000 2.085 269 E HA -0.223 4.135 4.350 0.014 0.000 0.194 269 E C 2.075 178.701 176.600 0.043 0.000 0.994 269 E CA 1.221 57.636 56.400 0.025 0.000 0.801 269 E CB -0.556 29.170 29.700 0.042 0.000 0.743 269 E HN 0.450 nan 8.360 nan 0.000 0.453 270 H N 0.182 119.230 119.070 -0.036 0.000 2.363 270 H HA 0.042 4.606 4.556 0.014 0.000 0.301 270 H C 2.085 177.535 175.328 0.203 0.000 1.074 270 H CA 1.122 57.225 56.048 0.092 0.000 1.354 270 H CB 0.071 29.871 29.762 0.063 0.000 1.397 270 H HN 0.020 nan 8.280 nan 0.000 0.516 271 R N 0.038 120.639 120.500 0.168 0.000 2.096 271 R HA -0.164 4.185 4.340 0.014 0.000 0.235 271 R C 2.159 178.516 176.300 0.095 0.000 1.127 271 R CA 1.359 57.524 56.100 0.108 0.000 0.968 271 R CB -0.109 30.164 30.300 -0.046 0.000 0.861 271 R HN 0.249 nan 8.270 nan 0.000 0.440 272 Q N 1.275 121.110 119.800 0.058 0.000 2.084 272 Q HA -0.187 4.162 4.340 0.014 0.000 0.202 272 Q C 1.808 177.845 176.000 0.062 0.000 0.978 272 Q CA 1.762 57.590 55.803 0.042 0.000 0.844 272 Q CB -0.098 28.650 28.738 0.017 0.000 0.898 272 Q HN 0.363 nan 8.270 nan 0.000 0.426 273 E N -0.682 119.569 120.200 0.085 0.000 2.118 273 E HA -0.192 4.166 4.350 0.014 0.000 0.195 273 E C 1.716 178.384 176.600 0.113 0.000 0.992 273 E CA 1.263 57.724 56.400 0.101 0.000 0.804 273 E CB -0.115 29.667 29.700 0.136 0.000 0.741 273 E HN 0.442 nan 8.360 nan 0.000 0.458 274 L N 0.213 121.516 121.223 0.134 0.000 2.209 274 L HA -0.043 4.305 4.340 0.014 0.000 0.207 274 L C 2.430 179.334 176.870 0.057 0.000 1.094 274 L CA 0.302 55.187 54.840 0.075 0.000 0.790 274 L CB -0.182 41.914 42.059 0.061 0.000 0.932 274 L HN 0.200 nan 8.230 nan 0.000 0.447 275 I N -0.236 120.373 120.570 0.065 0.000 2.142 275 I HA -0.318 3.861 4.170 0.014 0.000 0.240 275 I C 2.586 178.725 176.117 0.037 0.000 1.078 275 I CA 1.498 62.827 61.300 0.049 0.000 1.343 275 I CB -0.223 37.805 38.000 0.047 0.000 1.046 275 I HN 0.301 nan 8.210 nan 0.000 0.405 276 Q N 0.198 120.020 119.800 0.037 0.000 2.167 276 Q HA -0.078 4.270 4.340 0.014 0.000 0.202 276 Q C 0.570 176.587 176.000 0.029 0.000 0.970 276 Q CA 1.037 56.857 55.803 0.030 0.000 0.855 276 Q CB 0.152 28.907 28.738 0.028 0.000 0.911 276 Q HN 0.329 nan 8.270 nan 0.000 0.438 277 R N 0.216 120.737 120.500 0.034 0.000 2.585 277 R HA 0.146 4.494 4.340 0.014 0.000 0.278 277 R C -2.081 174.233 176.300 0.023 0.000 1.663 277 R CA -1.193 54.925 56.100 0.030 0.000 1.592 277 R CB 1.087 31.408 30.300 0.035 0.000 1.200 277 R HN 0.030 nan 8.270 nan 0.000 0.611 278 P HA -0.220 nan 4.420 nan 0.000 0.222 278 P C 0.700 178.005 177.300 0.008 0.000 1.147 278 P CA 1.069 64.177 63.100 0.014 0.000 0.790 278 P CB 0.430 32.141 31.700 0.019 0.000 0.780 279 E N 1.324 121.531 120.200 0.012 0.000 2.333 279 E HA -0.187 4.171 4.350 0.014 0.000 0.198 279 E C 1.501 178.105 176.600 0.007 0.000 1.007 279 E CA 0.921 57.328 56.400 0.013 0.000 0.845 279 E CB -0.644 29.067 29.700 0.017 0.000 0.766 279 E HN 0.314 nan 8.360 nan 0.000 0.507 280 R N 0.141 120.639 120.500 -0.003 0.000 2.310 280 R HA 0.256 4.604 4.340 0.014 0.000 0.202 280 R C 2.260 178.509 176.300 -0.086 0.000 0.933 280 R CA 0.070 56.157 56.100 -0.021 0.000 1.054 280 R CB -0.101 30.198 30.300 -0.002 0.000 0.985 280 R HN 0.222 nan 8.270 nan 0.000 0.489 281 I N 1.589 122.116 120.570 -0.071 0.000 2.226 281 I HA -0.189 3.989 4.170 0.014 0.000 0.245 281 I C -0.808 175.273 176.117 -0.061 0.000 1.100 281 I CA 1.319 62.562 61.300 -0.095 0.000 1.374 281 I CB -0.840 37.140 38.000 -0.032 0.000 1.057 281 I HN 0.037 nan 8.210 nan 0.000 0.413 282 P HA -0.181 nan 4.420 nan 0.000 0.215 282 P C 1.443 178.759 177.300 0.027 0.000 1.153 282 P CA 1.804 64.920 63.100 0.027 0.000 0.853 282 P CB -0.030 31.693 31.700 0.038 0.000 0.788 283 A N -0.112 122.713 122.820 0.009 0.000 1.930 283 A HA -0.072 4.256 4.320 0.014 0.000 0.217 283 A C 2.310 179.908 177.584 0.024 0.000 1.175 283 A CA 1.936 53.996 52.037 0.038 0.000 0.627 283 A CB -1.566 17.465 19.000 0.052 0.000 0.815 283 A HN 0.192 nan 8.150 nan 0.000 0.443 284 A N -0.990 121.731 122.820 -0.166 0.000 1.930 284 A HA -0.191 4.137 4.320 0.014 0.000 0.217 284 A C 2.377 179.923 177.584 -0.063 0.000 1.175 284 A CA 1.617 53.377 52.037 -0.461 0.000 0.627 284 A CB -1.410 16.864 19.000 -1.210 0.000 0.815 284 A HN 0.886 nan 8.150 nan 0.000 0.443 285 C N -0.576 118.730 119.300 0.010 0.000 2.429 285 C HA -0.107 4.361 4.460 0.014 0.000 0.277 285 C C 2.549 177.646 174.990 0.180 0.000 1.262 285 C CA 1.817 60.921 59.018 0.144 0.000 1.733 285 C CB -0.987 26.833 27.740 0.133 0.000 2.010 285 C HN 0.666 nan 8.230 nan 0.000 0.483 286 E N 0.626 120.918 120.200 0.154 0.000 2.106 286 E HA -0.153 4.205 4.350 0.014 0.000 0.192 286 E C 2.061 178.773 176.600 0.188 0.000 0.984 286 E CA 1.599 58.108 56.400 0.182 0.000 0.806 286 E CB -0.324 29.488 29.700 0.188 0.000 0.750 286 E HN 0.777 nan 8.360 nan 0.000 0.458 287 E N -0.201 120.127 120.200 0.213 0.000 2.152 287 E HA -0.063 4.295 4.350 0.014 0.000 0.192 287 E C 1.812 178.529 176.600 0.195 0.000 0.983 287 E CA 0.829 57.361 56.400 0.220 0.000 0.818 287 E CB -0.206 29.695 29.700 0.336 0.000 0.758 287 E HN 0.321 nan 8.360 nan 0.000 0.467 288 L N -0.076 121.329 121.223 0.304 0.000 2.093 288 L HA -0.086 4.263 4.340 0.014 0.000 0.208 288 L C 2.407 179.557 176.870 0.467 0.000 1.085 288 L CA 0.690 55.772 54.840 0.404 0.000 0.755 288 L CB -0.339 42.009 42.059 0.482 0.000 0.904 288 L HN 0.199 nan 8.230 nan 0.000 0.435 289 L N -0.466 120.915 121.223 0.263 0.000 2.131 289 L HA -0.215 4.133 4.340 0.014 0.000 0.210 289 L C 2.862 179.541 176.870 -0.318 0.000 1.092 289 L CA 1.156 55.878 54.840 -0.197 0.000 0.759 289 L CB -0.422 41.349 42.059 -0.481 0.000 0.903 289 L HN 0.264 nan 8.230 nan 0.000 0.435 290 R N 0.212 120.601 120.500 -0.185 0.000 2.057 290 R HA -0.182 4.167 4.340 0.014 0.000 0.229 290 R C 2.463 178.638 176.300 -0.208 0.000 1.136 290 R CA 1.426 57.432 56.100 -0.156 0.000 0.952 290 R CB -0.059 30.263 30.300 0.037 0.000 0.848 290 R HN 0.083 nan 8.270 nan 0.000 0.430 291 R N -0.214 120.124 120.500 -0.270 0.000 2.115 291 R HA -0.029 4.320 4.340 0.014 0.000 0.226 291 R C 0.607 176.407 176.300 -0.834 0.000 1.100 291 R CA 1.466 57.211 56.100 -0.592 0.000 0.980 291 R CB -0.092 29.712 30.300 -0.827 0.000 0.875 291 R HN 0.246 nan 8.270 nan 0.000 0.445 292 F N 0.314 120.178 119.950 -0.143 0.000 2.850 292 F HA 0.401 4.936 4.527 0.014 0.000 0.306 292 F C 0.391 176.092 175.800 -0.165 0.000 1.162 292 F CA -0.597 57.258 58.000 -0.243 0.000 1.327 292 F CB 0.352 39.223 39.000 -0.215 0.000 0.953 292 F HN -0.126 nan 8.300 nan 0.000 0.507 293 S N 1.901 117.518 115.700 -0.138 0.000 2.558 293 S HA 0.127 4.605 4.470 0.014 0.000 0.291 293 S C 0.885 175.312 174.600 -0.289 0.000 1.306 293 S CA 0.107 58.160 58.200 -0.245 0.000 1.056 293 S CB 0.417 63.435 63.200 -0.304 0.000 0.836 293 S HN 0.568 nan 8.310 nan 0.000 0.504 294 L N 2.523 123.593 121.223 -0.254 0.000 3.515 294 L HA 0.566 4.915 4.340 0.014 0.000 0.322 294 L C -0.825 175.898 176.870 -0.245 0.000 1.225 294 L CA -0.543 54.160 54.840 -0.228 0.000 1.104 294 L CB 0.246 42.323 42.059 0.030 0.000 1.506 294 L HN 0.340 nan 8.230 nan 0.000 0.624 295 V N 1.915 121.667 119.914 -0.270 0.000 2.532 295 V HA 0.832 4.960 4.120 0.014 0.000 0.295 295 V C 0.277 176.181 176.094 -0.317 0.000 1.041 295 V CA 0.032 62.189 62.300 -0.239 0.000 0.926 295 V CB 1.469 33.195 31.823 -0.160 0.000 0.992 295 V HN 0.338 nan 8.190 nan 0.000 0.457 296 A N 3.389 126.032 122.820 -0.296 0.000 2.679 296 A HA 0.679 5.007 4.320 0.014 0.000 0.288 296 A C -0.612 176.882 177.584 -0.150 0.000 1.160 296 A CA -0.633 51.257 52.037 -0.245 0.000 0.763 296 A CB 0.549 19.302 19.000 -0.413 0.000 1.270 296 A HN 0.852 nan 8.150 nan 0.000 0.417 297 D N 1.463 121.828 120.400 -0.058 0.000 2.607 297 D HA 0.862 5.510 4.640 0.014 0.000 0.253 297 D C 0.583 176.928 176.300 0.075 0.000 1.171 297 D CA 0.103 54.080 54.000 -0.038 0.000 1.084 297 D CB 0.865 41.662 40.800 -0.005 0.000 1.203 297 D HN 0.911 nan 8.370 nan 0.000 0.629 298 G N -1.904 106.952 108.800 0.094 0.000 2.510 298 G HA2 0.519 4.487 3.960 0.014 0.000 0.277 298 G HA3 0.519 4.487 3.960 0.014 0.000 0.277 298 G C -1.215 173.725 174.900 0.067 0.000 1.223 298 G CA -0.728 44.410 45.100 0.065 0.000 0.887 298 G HN 0.465 nan 8.290 nan 0.000 0.485 299 R N -1.206 119.328 120.500 0.056 0.000 2.795 299 R HA 0.648 4.996 4.340 0.014 0.000 0.268 299 R C -1.434 174.953 176.300 0.145 0.000 1.041 299 R CA -0.714 55.450 56.100 0.107 0.000 0.927 299 R CB 1.709 32.101 30.300 0.154 0.000 1.235 299 R HN 0.633 nan 8.270 nan 0.000 0.463 300 I N 1.205 121.862 120.570 0.145 0.000 2.569 300 I HA 0.299 4.477 4.170 0.014 0.000 0.296 300 I C -0.664 175.524 176.117 0.118 0.000 1.028 300 I CA -1.067 60.318 61.300 0.141 0.000 1.082 300 I CB 1.374 39.430 38.000 0.093 0.000 1.264 300 I HN 0.220 nan 8.210 nan 0.000 0.429 301 L N 6.137 127.425 121.223 0.110 0.000 2.367 301 L HA 0.160 4.508 4.340 0.014 0.000 0.275 301 L C 1.487 178.350 176.870 -0.011 0.000 1.129 301 L CA 0.393 55.227 54.840 -0.009 0.000 0.839 301 L CB 1.134 43.213 42.059 0.033 0.000 1.133 301 L HN 0.815 nan 8.230 nan 0.000 0.453 302 T N -1.641 112.873 114.554 -0.067 0.000 3.067 302 T HA 0.071 4.429 4.350 0.014 0.000 0.257 302 T C 0.725 175.412 174.700 -0.022 0.000 1.105 302 T CA 0.439 62.518 62.100 -0.035 0.000 1.104 302 T CB 0.177 69.009 68.868 -0.061 0.000 0.925 302 T HN 0.618 nan 8.240 nan 0.000 0.498 303 S N -0.098 115.589 115.700 -0.021 0.000 2.615 303 S HA 0.481 4.959 4.470 0.014 0.000 0.269 303 S C -2.074 172.537 174.600 0.019 0.000 1.161 303 S CA -1.158 57.046 58.200 0.007 0.000 0.817 303 S CB 1.157 64.371 63.200 0.023 0.000 1.131 303 S HN 0.056 nan 8.310 nan 0.000 0.467 304 D N 1.199 121.614 120.400 0.025 0.000 2.455 304 D HA 0.436 5.084 4.640 0.014 0.000 0.241 304 D C -0.913 175.434 176.300 0.079 0.000 1.138 304 D CA 0.965 54.981 54.000 0.027 0.000 0.877 304 D CB 0.139 40.942 40.800 0.005 0.000 1.187 304 D HN 0.536 nan 8.370 nan 0.000 0.451 305 Y N 0.583 120.798 120.300 -0.141 0.000 2.390 305 Y HA 0.156 4.715 4.550 0.014 0.000 0.324 305 Y C -1.050 174.763 175.900 -0.146 0.000 1.151 305 Y CA -0.944 57.016 58.100 -0.234 0.000 1.053 305 Y CB 1.247 39.405 38.460 -0.503 0.000 1.277 305 Y HN 0.312 nan 8.280 nan 0.000 0.432 306 E N 5.859 125.751 120.200 -0.515 0.000 2.194 306 E HA 0.336 4.694 4.350 0.014 0.000 0.284 306 E C -1.880 174.250 176.600 -0.783 0.000 1.035 306 E CA -0.371 55.739 56.400 -0.483 0.000 0.836 306 E CB 0.600 30.136 29.700 -0.272 0.000 1.070 306 E HN 0.461 nan 8.360 nan 0.000 0.401 307 F N 5.172 124.730 119.950 -0.654 0.000 2.539 307 F HA 0.237 4.773 4.527 0.014 0.000 0.328 307 F C -0.434 175.266 175.800 -0.166 0.000 1.148 307 F CA -0.634 57.090 58.000 -0.459 0.000 0.940 307 F CB 0.631 39.511 39.000 -0.200 0.000 1.194 307 F HN 0.646 nan 8.300 nan 0.000 0.438 308 H N 4.074 122.814 119.070 -0.550 0.000 2.626 308 H HA -0.190 4.375 4.556 0.014 0.000 0.317 308 H C 1.411 176.588 175.328 -0.252 0.000 1.140 308 H CA 1.199 56.982 56.048 -0.442 0.000 1.134 308 H CB -1.061 28.344 29.762 -0.596 0.000 1.486 308 H HN 1.212 nan 8.280 nan 0.000 0.417 309 G N -1.107 107.591 108.800 -0.169 0.000 2.162 309 G HA2 -0.313 3.655 3.960 0.014 0.000 0.260 309 G HA3 -0.313 3.655 3.960 0.014 0.000 0.260 309 G C 0.260 175.119 174.900 -0.069 0.000 0.976 309 G CA 0.362 45.402 45.100 -0.100 0.000 0.655 309 G HN 0.488 nan 8.290 nan 0.000 0.533 310 V N 1.515 121.367 119.914 -0.102 0.000 2.417 310 V HA 0.445 4.573 4.120 0.014 0.000 0.291 310 V C 0.129 176.139 176.094 -0.140 0.000 1.024 310 V CA -1.045 61.190 62.300 -0.108 0.000 0.861 310 V CB 1.883 33.589 31.823 -0.195 0.000 0.985 310 V HN 0.290 nan 8.190 nan 0.000 0.436 311 Q N 5.018 124.788 119.800 -0.049 0.000 2.324 311 Q HA 0.395 4.744 4.340 0.014 0.000 0.257 311 Q C -0.661 175.384 176.000 0.074 0.000 1.080 311 Q CA 0.102 55.900 55.803 -0.008 0.000 0.907 311 Q CB 1.054 29.822 28.738 0.050 0.000 1.274 311 Q HN 0.576 nan 8.270 nan 0.000 0.434 312 L N 1.782 122.993 121.223 -0.020 0.000 2.357 312 L HA 0.474 4.822 4.340 0.014 0.000 0.273 312 L C 0.428 177.361 176.870 0.104 0.000 1.080 312 L CA -0.528 54.360 54.840 0.080 0.000 0.803 312 L CB 0.918 42.937 42.059 -0.066 0.000 1.174 312 L HN 0.307 nan 8.230 nan 0.000 0.443 313 K N 2.305 122.795 120.400 0.151 0.000 2.207 313 K HA 0.263 4.591 4.320 0.014 0.000 0.255 313 K C -0.515 176.115 176.600 0.050 0.000 0.941 313 K CA -0.873 55.387 56.287 -0.046 0.000 0.825 313 K CB 1.750 33.977 32.500 -0.454 0.000 1.119 313 K HN 0.438 nan 8.250 nan 0.000 0.430 314 K N 1.701 122.109 120.400 0.012 0.000 2.530 314 K HA -0.105 4.223 4.320 0.014 0.000 0.280 314 K C 0.586 177.225 176.600 0.066 0.000 1.004 314 K CA 1.802 58.109 56.287 0.033 0.000 1.071 314 K CB -0.110 32.397 32.500 0.013 0.000 0.876 314 K HN 0.856 nan 8.250 nan 0.000 0.487 315 G N 3.086 111.942 108.800 0.092 0.000 2.241 315 G HA2 -0.225 3.744 3.960 0.014 0.000 0.244 315 G HA3 -0.225 3.744 3.960 0.014 0.000 0.244 315 G C -0.356 174.656 174.900 0.187 0.000 0.998 315 G CA 0.152 45.321 45.100 0.115 0.000 0.621 315 G HN 0.738 nan 8.290 nan 0.000 0.519 316 D N 1.673 122.236 120.400 0.271 0.000 2.488 316 D HA 0.375 5.023 4.640 0.014 0.000 0.238 316 D C 0.906 177.435 176.300 0.380 0.000 1.138 316 D CA 0.602 54.866 54.000 0.440 0.000 0.873 316 D CB 0.517 41.754 40.800 0.727 0.000 1.183 316 D HN 0.531 nan 8.370 nan 0.000 0.458 317 Q N 0.909 120.917 119.800 0.347 0.000 2.230 317 Q HA 0.589 4.937 4.340 0.014 0.000 0.248 317 Q C -0.299 175.928 176.000 0.378 0.000 0.915 317 Q CA -0.580 55.383 55.803 0.266 0.000 0.900 317 Q CB 2.367 31.179 28.738 0.124 0.000 1.229 317 Q HN 0.468 nan 8.270 nan 0.000 0.439 318 I N 2.710 123.465 120.570 0.308 0.000 2.478 318 I HA 0.234 4.412 4.170 0.014 0.000 0.287 318 I C -1.530 174.678 176.117 0.152 0.000 1.042 318 I CA -1.051 60.438 61.300 0.316 0.000 1.067 318 I CB 1.139 39.317 38.000 0.295 0.000 1.233 318 I HN 0.499 nan 8.210 nan 0.000 0.431 319 L N 8.257 129.598 121.223 0.196 0.000 2.367 319 L HA 0.367 4.715 4.340 0.014 0.000 0.275 319 L C -0.992 175.915 176.870 0.063 0.000 1.129 319 L CA 0.385 55.298 54.840 0.122 0.000 0.839 319 L CB 0.718 42.909 42.059 0.220 0.000 1.133 319 L HN 0.558 nan 8.230 nan 0.000 0.453 320 L N 7.544 128.768 121.223 0.001 0.000 2.556 320 L HA 0.371 4.719 4.340 0.014 0.000 0.243 320 L C -2.217 174.700 176.870 0.080 0.000 1.331 320 L CA -1.645 53.146 54.840 -0.082 0.000 0.927 320 L CB 0.881 42.642 42.059 -0.497 0.000 1.219 320 L HN 0.496 nan 8.230 nan 0.000 0.490 321 P HA 0.090 nan 4.420 nan 0.000 0.269 321 P C 0.283 177.559 177.300 -0.040 0.000 1.263 321 P CA -0.034 63.054 63.100 -0.021 0.000 0.813 321 P CB 0.944 32.640 31.700 -0.006 0.000 0.868 322 Q N 3.091 122.868 119.800 -0.038 0.000 2.197 322 Q HA -0.222 4.126 4.340 0.014 0.000 0.207 322 Q C 1.897 177.808 176.000 -0.147 0.000 0.984 322 Q CA 2.041 57.809 55.803 -0.058 0.000 0.869 322 Q CB -0.751 27.918 28.738 -0.115 0.000 0.906 322 Q HN 0.599 nan 8.270 nan 0.000 0.426 323 M N -1.637 117.811 119.600 -0.253 0.000 2.279 323 M HA -0.100 4.388 4.480 0.014 0.000 0.264 323 M C 1.404 177.579 176.300 -0.209 0.000 1.062 323 M CA 1.612 56.736 55.300 -0.295 0.000 1.099 323 M CB -0.143 32.182 32.600 -0.459 0.000 1.394 323 M HN 0.122 nan 8.290 nan 0.000 0.426 324 L N 0.023 121.154 121.223 -0.153 0.000 2.240 324 L HA -0.035 4.314 4.340 0.014 0.000 0.211 324 L C 2.515 179.335 176.870 -0.083 0.000 1.106 324 L CA 0.611 55.393 54.840 -0.096 0.000 0.793 324 L CB -0.512 41.514 42.059 -0.054 0.000 0.927 324 L HN 0.415 nan 8.230 nan 0.000 0.446 325 S N 0.358 116.015 115.700 -0.072 0.000 2.365 325 S HA -0.182 4.297 4.470 0.014 0.000 0.225 325 S C 1.912 176.478 174.600 -0.057 0.000 1.039 325 S CA 1.587 59.751 58.200 -0.060 0.000 1.033 325 S CB -0.621 62.549 63.200 -0.049 0.000 0.887 325 S HN 0.606 nan 8.310 nan 0.000 0.447 326 G N 0.517 109.288 108.800 -0.049 0.000 2.572 326 G HA2 0.076 4.044 3.960 0.014 0.000 0.216 326 G HA3 0.076 4.044 3.960 0.014 0.000 0.216 326 G C 1.150 176.007 174.900 -0.072 0.000 1.133 326 G CA 0.084 45.164 45.100 -0.033 0.000 0.791 326 G HN 0.436 nan 8.290 nan 0.000 0.538 327 L N 0.162 121.328 121.223 -0.095 0.000 2.509 327 L HA 0.154 4.502 4.340 0.014 0.000 0.222 327 L C 0.668 177.492 176.870 -0.077 0.000 1.123 327 L CA -0.237 54.542 54.840 -0.102 0.000 0.856 327 L CB 0.032 42.023 42.059 -0.113 0.000 0.985 327 L HN 0.025 nan 8.230 nan 0.000 0.456 328 D N 1.579 121.937 120.400 -0.069 0.000 2.382 328 D HA -0.105 4.544 4.640 0.014 0.000 0.259 328 D C 1.293 177.562 176.300 -0.052 0.000 1.224 328 D CA 0.157 54.119 54.000 -0.063 0.000 0.894 328 D CB 1.068 41.829 40.800 -0.066 0.000 1.127 328 D HN 0.347 nan 8.370 nan 0.000 0.487 329 E N 3.955 124.127 120.200 -0.047 0.000 2.333 329 E HA -0.201 4.158 4.350 0.014 0.000 0.198 329 E C 0.986 177.567 176.600 -0.032 0.000 1.007 329 E CA 0.643 57.022 56.400 -0.034 0.000 0.845 329 E CB 0.071 29.754 29.700 -0.028 0.000 0.766 329 E HN 0.441 nan 8.360 nan 0.000 0.507 330 R N 0.323 120.799 120.500 -0.040 0.000 2.280 330 R HA 0.004 4.352 4.340 0.014 0.000 0.207 330 R C 1.693 177.971 176.300 -0.037 0.000 1.043 330 R CA 1.147 57.224 56.100 -0.038 0.000 1.006 330 R CB 0.061 30.333 30.300 -0.046 0.000 0.885 330 R HN 0.371 nan 8.270 nan 0.000 0.467 331 E N -0.201 119.975 120.200 -0.040 0.000 2.244 331 E HA 0.107 4.466 4.350 0.014 0.000 0.196 331 E C -0.056 176.525 176.600 -0.031 0.000 0.939 331 E CA 0.295 56.671 56.400 -0.039 0.000 0.884 331 E CB 0.512 30.183 29.700 -0.048 0.000 0.850 331 E HN 0.203 nan 8.360 nan 0.000 0.481 332 N N 0.649 119.332 118.700 -0.028 0.000 2.500 332 N HA 0.274 5.022 4.740 0.014 0.000 0.291 332 N C -1.132 174.370 175.510 -0.013 0.000 1.092 332 N CA -0.152 52.887 53.050 -0.019 0.000 0.890 332 N CB 2.108 40.583 38.487 -0.020 0.000 1.466 332 N HN -0.020 nan 8.380 nan 0.000 0.507 333 A N 0.666 123.483 122.820 -0.005 0.000 2.531 333 A HA 0.175 4.503 4.320 0.014 0.000 0.236 333 A C 0.835 178.435 177.584 0.027 0.000 1.062 333 A CA 0.112 52.151 52.037 0.005 0.000 0.760 333 A CB -0.299 18.702 19.000 0.001 0.000 0.995 333 A HN 0.977 nan 8.150 nan 0.000 0.501 334 C N 2.106 121.436 119.300 0.051 0.000 3.727 334 C HA -0.097 4.371 4.460 0.014 0.000 0.293 334 C C -0.535 174.506 174.990 0.084 0.000 1.339 334 C CA -0.037 59.060 59.018 0.131 0.000 2.150 334 C CB -2.373 25.527 27.740 0.266 0.000 1.383 334 C HN 0.866 nan 8.230 nan 0.000 0.614 335 P HA -0.151 nan 4.420 nan 0.000 0.220 335 P C 1.448 178.687 177.300 -0.102 0.000 1.148 335 P CA 1.511 64.582 63.100 -0.047 0.000 0.803 335 P CB 0.016 31.679 31.700 -0.062 0.000 0.782 336 M N -1.552 117.972 119.600 -0.126 0.000 2.492 336 M HA 0.026 4.514 4.480 0.014 0.000 0.262 336 M C 0.657 176.824 176.300 -0.221 0.000 1.090 336 M CA 0.386 55.565 55.300 -0.203 0.000 1.110 336 M CB -1.843 30.637 32.600 -0.199 0.000 1.407 336 M HN 0.064 nan 8.290 nan 0.000 0.470 337 H N -0.238 118.776 119.070 -0.093 0.000 2.764 337 H HA 0.236 4.800 4.556 0.014 0.000 0.341 337 H C -0.285 174.972 175.328 -0.117 0.000 1.072 337 H CA -0.207 55.800 56.048 -0.067 0.000 1.444 337 H CB 0.912 30.658 29.762 -0.026 0.000 1.458 337 H HN -0.161 nan 8.280 nan 0.000 0.572 338 V N 3.867 123.782 119.914 0.002 0.000 2.385 338 V HA 0.059 4.187 4.120 0.014 0.000 0.269 338 V C -0.046 176.073 176.094 0.042 0.000 1.043 338 V CA -0.174 62.070 62.300 -0.094 0.000 0.906 338 V CB 0.930 32.505 31.823 -0.414 0.000 0.995 338 V HN 0.777 nan 8.190 nan 0.000 0.467 339 D N 4.210 124.605 120.400 -0.009 0.000 2.469 339 D HA 0.345 4.993 4.640 0.014 0.000 0.251 339 D C 0.401 176.744 176.300 0.072 0.000 1.173 339 D CA -0.562 53.421 54.000 -0.029 0.000 0.882 339 D CB 1.135 41.934 40.800 -0.003 0.000 1.129 339 D HN 0.222 nan 8.370 nan 0.000 0.549 340 F N 1.377 121.369 119.950 0.071 0.000 2.451 340 F HA -0.008 4.527 4.527 0.014 0.000 0.299 340 F C 2.192 178.018 175.800 0.043 0.000 1.101 340 F CA 0.426 58.467 58.000 0.069 0.000 1.436 340 F CB -0.355 38.685 39.000 0.067 0.000 1.074 340 F HN 0.288 nan 8.300 nan 0.000 0.553 341 S N -0.769 115.039 115.700 0.181 0.000 2.597 341 S HA 0.065 4.544 4.470 0.014 0.000 0.224 341 S C 0.861 175.505 174.600 0.074 0.000 0.955 341 S CA -0.510 57.754 58.200 0.106 0.000 0.933 341 S CB -0.313 62.926 63.200 0.066 0.000 0.788 341 S HN 0.180 nan 8.310 nan 0.000 0.488 342 R N 1.814 122.363 120.500 0.082 0.000 2.504 342 R HA -0.043 4.305 4.340 0.014 0.000 0.291 342 R C 1.332 177.662 176.300 0.050 0.000 0.974 342 R CA 0.313 56.446 56.100 0.054 0.000 1.077 342 R CB 0.260 30.597 30.300 0.061 0.000 0.926 342 R HN 0.183 nan 8.270 nan 0.000 0.407 343 Q N 2.894 122.713 119.800 0.030 0.000 2.049 343 Q HA -0.027 4.321 4.340 0.014 0.000 0.198 343 Q C -0.229 175.783 176.000 0.021 0.000 0.971 343 Q CA 1.556 57.373 55.803 0.025 0.000 0.833 343 Q CB 0.474 29.221 28.738 0.015 0.000 0.896 343 Q HN 0.364 nan 8.270 nan 0.000 0.434 344 K N 0.757 121.165 120.400 0.014 0.000 2.579 344 K HA 0.279 4.607 4.320 0.014 0.000 0.225 344 K C -1.496 175.105 176.600 0.001 0.000 0.992 344 K CA -0.421 55.868 56.287 0.003 0.000 1.018 344 K CB 1.880 34.377 32.500 -0.005 0.000 1.249 344 K HN -0.078 nan 8.250 nan 0.000 0.489 345 V N 2.158 122.077 119.914 0.009 0.000 2.397 345 V HA 0.043 4.172 4.120 0.014 0.000 0.262 345 V C 0.653 176.715 176.094 -0.053 0.000 1.047 345 V CA -0.118 62.193 62.300 0.018 0.000 1.003 345 V CB 0.728 32.595 31.823 0.074 0.000 1.037 345 V HN 0.582 nan 8.190 nan 0.000 0.480 346 S N 5.383 121.052 115.700 -0.052 0.000 2.437 346 S HA 0.728 5.206 4.470 0.014 0.000 0.305 346 S C -0.604 173.955 174.600 -0.069 0.000 1.109 346 S CA -0.551 57.584 58.200 -0.109 0.000 1.099 346 S CB 0.363 63.522 63.200 -0.069 0.000 1.004 346 S HN 1.073 nan 8.310 nan 0.000 0.475 347 H N 0.250 119.291 119.070 -0.048 0.000 2.981 347 H HA 0.592 5.157 4.556 0.014 0.000 0.327 347 H C -0.395 174.890 175.328 -0.073 0.000 1.342 347 H CA -0.422 55.579 56.048 -0.078 0.000 1.123 347 H CB 0.798 30.500 29.762 -0.099 0.000 1.851 347 H HN 0.326 nan 8.280 nan 0.000 0.531 348 T N -2.650 112.003 114.554 0.165 0.000 3.415 348 T HA 0.182 4.541 4.350 0.014 0.000 0.282 348 T C 0.381 175.098 174.700 0.029 0.000 1.007 348 T CA 0.031 62.201 62.100 0.116 0.000 0.958 348 T CB -0.523 68.356 68.868 0.018 0.000 1.171 348 T HN 0.607 nan 8.240 nan 0.000 0.500 349 T N 1.322 115.847 114.554 -0.049 0.000 2.833 349 T HA 0.055 4.413 4.350 0.014 0.000 0.269 349 T C 0.421 174.831 174.700 -0.483 0.000 1.054 349 T CA 1.177 63.002 62.100 -0.460 0.000 1.135 349 T CB -0.377 67.929 68.868 -0.937 0.000 0.869 349 T HN 0.506 nan 8.240 nan 0.000 0.466 350 F N 1.307 121.208 119.950 -0.082 0.000 2.660 350 F HA 0.470 5.005 4.527 0.013 0.000 0.297 350 F C 1.568 177.324 175.800 -0.073 0.000 1.132 350 F CA -0.329 57.620 58.000 -0.084 0.000 1.372 350 F CB -0.584 38.373 39.000 -0.072 0.000 1.003 350 F HN 0.263 nan 8.300 nan 0.000 0.524 351 G N 0.070 108.881 108.800 0.019 0.000 2.728 351 G HA2 -0.096 3.872 3.960 0.014 0.000 0.294 351 G HA3 -0.096 3.872 3.960 0.014 0.000 0.294 351 G C -1.510 173.394 174.900 0.007 0.000 1.342 351 G CA -0.762 44.272 45.100 -0.110 0.000 0.866 351 G HN 0.509 nan 8.290 nan 0.000 0.534 352 H N -0.800 118.124 119.070 -0.244 0.000 3.038 352 H HA 0.690 5.254 4.556 0.014 0.000 0.362 352 H C 0.617 175.947 175.328 0.005 0.000 1.167 352 H CA 1.896 57.904 56.048 -0.066 0.000 1.197 352 H CB 1.290 31.072 29.762 0.034 0.000 1.840 352 H HN 2.598 nan 8.280 nan 0.000 0.540 353 G N 1.384 109.910 108.800 -0.457 0.000 2.499 353 G HA2 -0.261 3.707 3.960 0.014 0.000 0.232 353 G HA3 -0.261 3.707 3.960 0.014 0.000 0.232 353 G C 1.110 175.954 174.900 -0.094 0.000 1.251 353 G CA 0.612 45.588 45.100 -0.208 0.000 0.917 353 G HN 1.360 nan 8.290 nan 0.000 0.580 354 S N -0.791 114.881 115.700 -0.046 0.000 2.515 354 S HA 0.010 4.488 4.470 0.014 0.000 0.231 354 S C 1.300 175.729 174.600 -0.285 0.000 0.987 354 S CA 1.755 59.847 58.200 -0.180 0.000 0.936 354 S CB -0.220 62.805 63.200 -0.292 0.000 0.766 354 S HN 0.735 nan 8.310 nan 0.000 0.528 355 H N 0.688 119.746 119.070 -0.019 0.000 2.505 355 H HA 0.400 4.964 4.556 0.014 0.000 0.289 355 H C 0.119 175.431 175.328 -0.027 0.000 1.052 355 H CA -0.437 55.605 56.048 -0.009 0.000 1.156 355 H CB -0.075 29.694 29.762 0.012 0.000 1.507 355 H HN 0.362 nan 8.280 nan 0.000 0.548 356 L N 1.334 122.572 121.223 0.025 0.000 2.628 356 L HA -0.138 4.210 4.340 0.014 0.000 0.292 356 L C 0.942 177.824 176.870 0.020 0.000 1.250 356 L CA 0.114 54.963 54.840 0.015 0.000 0.892 356 L CB 0.311 42.364 42.059 -0.010 0.000 1.138 356 L HN 0.351 nan 8.230 nan 0.000 0.502 357 C N 5.022 124.341 119.300 0.031 0.000 2.538 357 C HA 0.007 4.476 4.460 0.014 0.000 0.408 357 C C 1.770 176.712 174.990 -0.080 0.000 1.421 357 C CA -0.323 58.701 59.018 0.011 0.000 1.642 357 C CB -0.720 27.066 27.740 0.076 0.000 2.553 357 C HN 0.787 nan 8.230 nan 0.000 0.604 358 L N 4.808 126.017 121.223 -0.024 0.000 2.341 358 L HA 0.166 4.515 4.340 0.014 0.000 0.214 358 L C 2.403 179.252 176.870 -0.035 0.000 1.115 358 L CA 1.240 56.072 54.840 -0.012 0.000 0.820 358 L CB -0.399 41.683 42.059 0.038 0.000 0.944 358 L HN 0.973 nan 8.230 nan 0.000 0.452 359 G N -0.447 108.317 108.800 -0.060 0.000 3.233 359 G HA2 -0.064 3.905 3.960 0.014 0.000 0.227 359 G HA3 -0.064 3.905 3.960 0.014 0.000 0.227 359 G C 1.333 176.112 174.900 -0.201 0.000 1.175 359 G CA -0.055 45.010 45.100 -0.059 0.000 0.781 359 G HN 0.512 nan 8.290 nan 0.000 0.542 360 Q N -0.418 119.076 119.800 -0.509 0.000 2.167 360 Q HA -0.143 4.205 4.340 0.014 0.000 0.202 360 Q C 1.706 177.284 176.000 -0.704 0.000 0.970 360 Q CA 1.478 56.645 55.803 -1.060 0.000 0.855 360 Q CB -0.515 27.128 28.738 -1.825 0.000 0.911 360 Q HN 0.608 nan 8.270 nan 0.000 0.438 361 H N 0.374 119.283 119.070 -0.267 0.000 2.363 361 H HA -0.054 4.510 4.556 0.014 0.000 0.301 361 H C 1.914 177.200 175.328 -0.069 0.000 1.074 361 H CA 1.188 57.154 56.048 -0.138 0.000 1.354 361 H CB 0.031 29.735 29.762 -0.096 0.000 1.397 361 H HN 0.176 nan 8.280 nan 0.000 0.516 362 L N 0.955 122.205 121.223 0.046 0.000 2.046 362 L HA -0.087 4.261 4.340 0.014 0.000 0.208 362 L C 2.351 179.244 176.870 0.039 0.000 1.077 362 L CA 1.758 56.622 54.840 0.040 0.000 0.747 362 L CB -0.887 41.193 42.059 0.035 0.000 0.896 362 L HN 0.265 nan 8.230 nan 0.000 0.432 363 A N -0.512 122.317 122.820 0.015 0.000 1.902 363 A HA -0.197 4.131 4.320 0.014 0.000 0.217 363 A C 2.439 180.099 177.584 0.126 0.000 1.181 363 A CA 1.678 53.765 52.037 0.083 0.000 0.623 363 A CB -0.539 18.546 19.000 0.142 0.000 0.818 363 A HN 0.488 nan 8.150 nan 0.000 0.443 364 R N -1.312 119.239 120.500 0.085 0.000 2.096 364 R HA -0.109 4.239 4.340 0.014 0.000 0.235 364 R C 2.437 178.822 176.300 0.140 0.000 1.127 364 R CA 1.447 57.620 56.100 0.122 0.000 0.968 364 R CB -0.234 30.114 30.300 0.081 0.000 0.861 364 R HN 0.390 nan 8.270 nan 0.000 0.440 365 R N 1.479 122.053 120.500 0.123 0.000 2.073 365 R HA -0.121 4.227 4.340 0.014 0.000 0.234 365 R C 1.719 178.143 176.300 0.206 0.000 1.134 365 R CA 1.732 57.916 56.100 0.140 0.000 0.952 365 R CB -0.208 30.157 30.300 0.110 0.000 0.850 365 R HN 0.269 nan 8.270 nan 0.000 0.433 366 E N -0.456 119.874 120.200 0.217 0.000 2.110 366 E HA -0.171 4.188 4.350 0.014 0.000 0.193 366 E C 2.001 178.880 176.600 0.464 0.000 0.988 366 E CA 1.541 58.162 56.400 0.368 0.000 0.804 366 E CB -0.166 29.645 29.700 0.185 0.000 0.745 366 E HN 0.350 nan 8.360 nan 0.000 0.458 367 I N 0.721 121.498 120.570 0.345 0.000 2.202 367 I HA -0.267 3.911 4.170 0.014 0.000 0.242 367 I C 2.308 178.579 176.117 0.255 0.000 1.091 367 I CA 1.079 62.585 61.300 0.343 0.000 1.368 367 I CB -0.143 38.070 38.000 0.354 0.000 1.058 367 I HN 0.090 nan 8.210 nan 0.000 0.410 368 I N -0.209 120.485 120.570 0.207 0.000 2.252 368 I HA -0.229 3.949 4.170 0.014 0.000 0.245 368 I C 2.477 178.679 176.117 0.141 0.000 1.102 368 I CA 1.005 62.392 61.300 0.146 0.000 1.385 368 I CB -0.230 37.841 38.000 0.120 0.000 1.064 368 I HN 0.004 nan 8.210 nan 0.000 0.414 369 V N 0.433 120.457 119.914 0.182 0.000 2.407 369 V HA -0.291 3.838 4.120 0.014 0.000 0.248 369 V C 2.482 178.653 176.094 0.129 0.000 1.055 369 V CA 2.406 64.808 62.300 0.170 0.000 1.049 369 V CB -0.862 31.109 31.823 0.246 0.000 0.662 369 V HN 0.467 nan 8.190 nan 0.000 0.455 370 T N 0.248 114.897 114.554 0.159 0.000 2.737 370 T HA -0.110 4.248 4.350 0.014 0.000 0.265 370 T C 1.877 176.615 174.700 0.064 0.000 1.038 370 T CA 1.500 63.652 62.100 0.086 0.000 1.144 370 T CB -0.258 68.730 68.868 0.200 0.000 0.866 370 T HN 0.284 nan 8.240 nan 0.000 0.434 371 L N 0.524 121.797 121.223 0.083 0.000 1.994 371 L HA -0.134 4.214 4.340 0.014 0.000 0.208 371 L C 2.742 179.658 176.870 0.077 0.000 1.071 371 L CA 1.525 56.404 54.840 0.065 0.000 0.745 371 L CB -0.469 41.623 42.059 0.056 0.000 0.892 371 L HN 0.195 nan 8.230 nan 0.000 0.431 372 K N -0.314 120.126 120.400 0.067 0.000 2.020 372 K HA -0.198 4.130 4.320 0.014 0.000 0.212 372 K C 2.054 178.680 176.600 0.044 0.000 1.050 372 K CA 1.494 57.813 56.287 0.053 0.000 0.929 372 K CB -0.152 32.379 32.500 0.052 0.000 0.714 372 K HN 0.281 nan 8.250 nan 0.000 0.443 373 E N -0.215 120.009 120.200 0.040 0.000 2.158 373 E HA -0.144 4.214 4.350 0.014 0.000 0.191 373 E C 1.695 178.275 176.600 -0.034 0.000 0.982 373 E CA 0.516 56.916 56.400 0.000 0.000 0.823 373 E CB -0.158 29.538 29.700 -0.005 0.000 0.766 373 E HN 0.469 nan 8.360 nan 0.000 0.468 374 W N 1.439 122.619 121.300 -0.200 0.000 2.409 374 W HA -0.043 4.625 4.660 0.013 0.000 0.299 374 W C 1.757 178.154 176.519 -0.203 0.000 1.203 374 W CA 0.819 57.990 57.345 -0.290 0.000 1.298 374 W CB -0.282 28.931 29.460 -0.412 0.000 1.127 374 W HN 0.022 nan 8.180 nan 0.000 0.528 375 L N 0.183 121.520 121.223 0.190 0.000 2.109 375 L HA -0.186 4.163 4.340 0.014 0.000 0.207 375 L C 2.458 179.354 176.870 0.043 0.000 1.086 375 L CA 1.594 56.538 54.840 0.173 0.000 0.760 375 L CB -1.083 41.072 42.059 0.161 0.000 0.910 375 L HN -0.196 nan 8.230 nan 0.000 0.437 376 T N -0.510 114.043 114.554 -0.000 0.000 2.759 376 T HA -0.191 4.168 4.350 0.014 0.000 0.269 376 T C 1.997 176.645 174.700 -0.087 0.000 1.042 376 T CA 1.411 63.491 62.100 -0.033 0.000 1.140 376 T CB -0.080 68.770 68.868 -0.030 0.000 0.864 376 T HN 0.337 nan 8.240 nan 0.000 0.455 377 R N -0.196 120.198 120.500 -0.176 0.000 2.175 377 R HA 0.334 4.682 4.340 0.014 0.000 0.202 377 R C 0.569 176.662 176.300 -0.345 0.000 1.018 377 R CA 0.583 56.532 56.100 -0.252 0.000 1.029 377 R CB 0.498 30.606 30.300 -0.319 0.000 0.959 377 R HN 0.320 nan 8.270 nan 0.000 0.480 378 I N 2.380 122.660 120.570 -0.483 0.000 2.862 378 I HA 0.190 4.369 4.170 0.014 0.000 0.285 378 I C -2.016 174.054 176.117 -0.077 0.000 1.339 378 I CA -1.554 59.416 61.300 -0.549 0.000 1.002 378 I CB 1.867 39.056 38.000 -1.353 0.000 1.618 378 I HN -0.152 nan 8.210 nan 0.000 0.593 379 P HA -0.056 nan 4.420 nan 0.000 0.223 379 P C 0.169 177.567 177.300 0.165 0.000 1.151 379 P CA 1.152 64.334 63.100 0.136 0.000 0.787 379 P CB 0.331 32.062 31.700 0.053 0.000 0.788 380 D N -0.290 120.208 120.400 0.163 0.000 2.481 380 D HA 0.472 5.121 4.640 0.014 0.000 0.246 380 D C -0.926 175.536 176.300 0.271 0.000 1.109 380 D CA -0.717 53.337 54.000 0.090 0.000 0.845 380 D CB 0.766 41.609 40.800 0.071 0.000 1.160 380 D HN -0.070 nan 8.370 nan 0.000 0.534 381 F N 0.227 120.241 119.950 0.107 0.000 2.713 381 F HA 0.782 5.318 4.527 0.014 0.000 0.311 381 F C -1.166 174.713 175.800 0.132 0.000 1.141 381 F CA -0.892 57.235 58.000 0.210 0.000 0.939 381 F CB 1.129 40.265 39.000 0.227 0.000 1.325 381 F HN 0.109 nan 8.300 nan 0.000 0.453 382 S N 1.063 116.971 115.700 0.348 0.000 2.618 382 S HA 0.647 5.125 4.470 0.014 0.000 0.277 382 S C -1.137 173.587 174.600 0.208 0.000 1.138 382 S CA -0.783 57.505 58.200 0.146 0.000 0.844 382 S CB 1.830 65.083 63.200 0.088 0.000 1.127 382 S HN 0.593 nan 8.310 nan 0.000 0.474 383 I N 2.165 122.797 120.570 0.103 0.000 2.692 383 I HA 0.190 4.368 4.170 0.014 0.000 0.284 383 I C 1.081 177.248 176.117 0.082 0.000 1.159 383 I CA -0.292 61.063 61.300 0.091 0.000 1.423 383 I CB -0.097 37.927 38.000 0.041 0.000 1.380 383 I HN 0.802 nan 8.210 nan 0.000 0.580 384 A N 8.669 131.538 122.820 0.081 0.000 2.565 384 A HA 0.255 4.583 4.320 0.014 0.000 0.237 384 A C -2.068 175.536 177.584 0.034 0.000 1.053 384 A CA -0.680 51.389 52.037 0.053 0.000 0.755 384 A CB -0.954 18.072 19.000 0.043 0.000 0.980 384 A HN 0.520 nan 8.150 nan 0.000 0.506 385 P HA 0.252 nan 4.420 nan 0.000 0.265 385 P C 1.181 178.488 177.300 0.012 0.000 1.193 385 P CA 1.632 64.741 63.100 0.015 0.000 0.765 385 P CB 0.625 32.330 31.700 0.009 0.000 0.823 386 G N 2.025 110.831 108.800 0.010 0.000 2.320 386 G HA2 -0.275 3.693 3.960 0.014 0.000 0.242 386 G HA3 -0.275 3.693 3.960 0.014 0.000 0.242 386 G C 0.494 175.400 174.900 0.010 0.000 1.033 386 G CA 0.068 45.173 45.100 0.008 0.000 0.620 386 G HN 0.879 nan 8.290 nan 0.000 0.517 387 A N 1.028 123.857 122.820 0.015 0.000 2.524 387 A HA 0.507 4.836 4.320 0.014 0.000 0.250 387 A C 0.600 178.193 177.584 0.014 0.000 1.078 387 A CA 0.611 52.659 52.037 0.019 0.000 0.761 387 A CB 0.189 19.206 19.000 0.029 0.000 1.012 387 A HN 0.411 nan 8.150 nan 0.000 0.500 388 Q N 2.821 122.628 119.800 0.011 0.000 2.421 388 Q HA 0.243 4.591 4.340 0.014 0.000 0.242 388 Q C -0.276 175.727 176.000 0.004 0.000 1.024 388 Q CA -0.361 55.443 55.803 0.003 0.000 0.891 388 Q CB 0.949 29.687 28.738 0.001 0.000 1.222 388 Q HN 0.609 nan 8.270 nan 0.000 0.483 389 I N 2.297 122.867 120.570 -0.001 0.000 2.588 389 I HA 0.040 4.218 4.170 0.014 0.000 0.283 389 I C 0.607 176.709 176.117 -0.025 0.000 1.119 389 I CA 0.384 61.691 61.300 0.011 0.000 1.419 389 I CB 0.189 38.207 38.000 0.030 0.000 1.394 389 I HN 0.385 nan 8.210 nan 0.000 0.562 390 Q N 5.423 125.246 119.800 0.039 0.000 2.353 390 Q HA 0.451 4.800 4.340 0.014 0.000 0.268 390 Q C -0.937 175.192 176.000 0.215 0.000 1.045 390 Q CA -0.600 55.235 55.803 0.053 0.000 0.811 390 Q CB 2.561 31.335 28.738 0.060 0.000 1.305 390 Q HN 0.604 nan 8.270 nan 0.000 0.447 391 H N 0.612 119.745 119.070 0.104 0.000 2.595 391 H HA 0.505 5.069 4.556 0.014 0.000 0.346 391 H C -0.828 174.582 175.328 0.137 0.000 1.181 391 H CA -1.012 55.125 56.048 0.149 0.000 1.242 391 H CB 1.644 31.567 29.762 0.268 0.000 1.652 391 H HN 0.299 nan 8.280 nan 0.000 0.548 392 K N 0.536 121.100 120.400 0.273 0.000 2.426 392 K HA 0.413 4.741 4.320 0.014 0.000 0.251 392 K C -1.035 175.714 176.600 0.248 0.000 0.941 392 K CA -0.758 55.657 56.287 0.213 0.000 0.808 392 K CB 2.592 35.180 32.500 0.146 0.000 1.265 392 K HN 0.325 nan 8.250 nan 0.000 0.432 393 S N 0.262 116.112 115.700 0.250 0.000 2.578 393 S HA 0.896 5.374 4.470 0.014 0.000 0.301 393 S C -0.369 174.379 174.600 0.247 0.000 1.091 393 S CA 0.072 58.457 58.200 0.308 0.000 1.032 393 S CB 1.181 64.597 63.200 0.361 0.000 1.064 393 S HN 0.819 nan 8.310 nan 0.000 0.508 394 G N 2.464 111.377 108.800 0.187 0.000 2.393 394 G HA2 0.217 4.185 3.960 0.014 0.000 0.264 394 G HA3 0.217 4.185 3.960 0.014 0.000 0.264 394 G C 0.252 175.107 174.900 -0.076 0.000 1.221 394 G CA -0.332 44.789 45.100 0.036 0.000 0.912 394 G HN 0.547 nan 8.290 nan 0.000 0.483 395 I N 0.151 120.650 120.570 -0.119 0.000 2.226 395 I HA 0.006 4.185 4.170 0.014 0.000 0.245 395 I C 0.883 176.905 176.117 -0.159 0.000 1.100 395 I CA 1.526 62.677 61.300 -0.250 0.000 1.374 395 I CB -0.716 37.005 38.000 -0.466 0.000 1.057 395 I HN 0.010 nan 8.210 nan 0.000 0.413 396 V N 1.014 120.896 119.914 -0.055 0.000 2.444 396 V HA 0.290 4.418 4.120 0.014 0.000 0.294 396 V C 0.200 176.321 176.094 0.045 0.000 1.022 396 V CA -0.534 61.755 62.300 -0.019 0.000 0.850 396 V CB 1.680 33.513 31.823 0.016 0.000 0.992 396 V HN 0.104 nan 8.190 nan 0.000 0.426 397 S N 2.439 118.177 115.700 0.063 0.000 2.652 397 S HA 0.884 5.362 4.470 0.014 0.000 0.270 397 S C 0.432 175.193 174.600 0.269 0.000 1.243 397 S CA 0.080 58.386 58.200 0.176 0.000 0.999 397 S CB 1.709 65.003 63.200 0.157 0.000 0.973 397 S HN 1.168 nan 8.310 nan 0.000 0.544 398 G N -0.450 108.475 108.800 0.210 0.000 2.600 398 G HA2 0.547 4.515 3.960 0.014 0.000 0.293 398 G HA3 0.547 4.515 3.960 0.014 0.000 0.293 398 G C -1.877 172.824 174.900 -0.330 0.000 1.408 398 G CA -0.505 44.510 45.100 -0.143 0.000 0.782 398 G HN 0.614 nan 8.290 nan 0.000 0.482 399 V N 0.726 120.347 119.914 -0.489 0.000 2.417 399 V HA 0.304 4.432 4.120 0.014 0.000 0.291 399 V C 1.131 177.175 176.094 -0.083 0.000 1.024 399 V CA -0.337 61.798 62.300 -0.275 0.000 0.861 399 V CB 1.483 33.078 31.823 -0.380 0.000 0.985 399 V HN 0.815 nan 8.190 nan 0.000 0.436 400 Q N 3.964 123.778 119.800 0.023 0.000 2.046 400 Q HA 0.184 4.532 4.340 0.014 0.000 0.200 400 Q C 0.518 176.534 176.000 0.026 0.000 0.975 400 Q CA 1.681 57.503 55.803 0.032 0.000 0.836 400 Q CB 0.185 28.958 28.738 0.058 0.000 0.896 400 Q HN 0.981 nan 8.270 nan 0.000 0.428 401 A N -0.720 122.124 122.820 0.040 0.000 2.589 401 A HA 0.576 4.905 4.320 0.014 0.000 0.296 401 A C -2.003 175.619 177.584 0.063 0.000 1.062 401 A CA -0.616 51.450 52.037 0.048 0.000 0.686 401 A CB 1.201 20.230 19.000 0.048 0.000 1.282 401 A HN 0.155 nan 8.150 nan 0.000 0.404 402 L N 3.019 124.296 121.223 0.090 0.000 2.481 402 L HA 0.487 4.835 4.340 0.014 0.000 0.255 402 L C -2.595 174.357 176.870 0.138 0.000 1.192 402 L CA -1.667 53.234 54.840 0.102 0.000 0.924 402 L CB 1.609 43.731 42.059 0.106 0.000 1.179 402 L HN 0.436 nan 8.230 nan 0.000 0.491 403 P HA 0.223 nan 4.420 nan 0.000 0.276 403 P C -0.814 176.576 177.300 0.150 0.000 1.253 403 P CA 0.116 63.290 63.100 0.123 0.000 0.766 403 P CB 0.886 32.633 31.700 0.078 0.000 0.845 404 L N 3.845 125.205 121.223 0.229 0.000 2.322 404 L HA 0.749 5.098 4.340 0.014 0.000 0.269 404 L C 0.475 177.520 176.870 0.293 0.000 1.012 404 L CA -1.224 53.818 54.840 0.336 0.000 0.815 404 L CB 2.076 44.434 42.059 0.499 0.000 1.295 404 L HN 0.215 nan 8.230 nan 0.000 0.438 405 V N -1.269 118.857 119.914 0.354 0.000 2.971 405 V HA 0.768 4.897 4.120 0.014 0.000 0.309 405 V C -1.729 174.611 176.094 0.410 0.000 1.130 405 V CA -0.577 61.788 62.300 0.109 0.000 0.964 405 V CB 1.664 33.492 31.823 0.010 0.000 1.029 405 V HN 0.967 nan 8.190 nan 0.000 0.427 406 W N 1.007 122.380 121.300 0.122 0.000 3.066 406 W HA 0.761 5.429 4.660 0.013 0.000 0.330 406 W C -1.467 175.090 176.519 0.063 0.000 1.253 406 W CA -0.737 56.678 57.345 0.116 0.000 1.187 406 W CB 0.964 30.524 29.460 0.167 0.000 1.434 406 W HN 0.657 nan 8.180 nan 0.000 0.572 407 D N 2.140 122.697 120.400 0.262 0.000 2.325 407 D HA 0.287 4.936 4.640 0.014 0.000 0.251 407 D C -1.387 175.051 176.300 0.229 0.000 1.196 407 D CA -2.353 51.730 54.000 0.139 0.000 0.866 407 D CB 1.717 42.583 40.800 0.110 0.000 1.101 407 D HN 0.058 nan 8.370 nan 0.000 0.476 408 P HA -0.109 nan 4.420 nan 0.000 0.221 408 P C 0.838 178.210 177.300 0.120 0.000 1.145 408 P CA 0.979 64.186 63.100 0.178 0.000 0.795 408 P CB 0.226 31.970 31.700 0.073 0.000 0.775 409 A N -0.281 122.591 122.820 0.086 0.000 1.969 409 A HA -0.147 4.181 4.320 0.014 0.000 0.218 409 A C 2.132 179.753 177.584 0.062 0.000 1.169 409 A CA 2.144 54.216 52.037 0.059 0.000 0.635 409 A CB -1.837 17.189 19.000 0.043 0.000 0.810 409 A HN 0.344 nan 8.150 nan 0.000 0.445 410 T N -1.670 112.937 114.554 0.089 0.000 3.118 410 T HA 0.061 4.419 4.350 0.014 0.000 0.260 410 T C 1.004 175.734 174.700 0.050 0.000 1.139 410 T CA 1.004 63.147 62.100 0.073 0.000 1.085 410 T CB -1.184 67.740 68.868 0.093 0.000 0.934 410 T HN 0.597 nan 8.240 nan 0.000 0.518 411 T N -0.324 114.261 114.554 0.052 0.000 2.788 411 T HA 0.570 4.929 4.350 0.014 0.000 0.280 411 T C -0.480 174.207 174.700 -0.022 0.000 0.984 411 T CA -0.876 61.218 62.100 -0.011 0.000 0.972 411 T CB 1.307 70.169 68.868 -0.011 0.000 1.039 411 T HN 0.200 nan 8.240 nan 0.000 0.530 412 K N 0.220 120.586 120.400 -0.056 0.000 2.578 412 K HA 0.619 4.947 4.320 0.014 0.000 0.250 412 K C -0.716 175.852 176.600 -0.053 0.000 0.955 412 K CA -0.591 55.670 56.287 -0.042 0.000 0.825 412 K CB 1.295 33.772 32.500 -0.038 0.000 1.151 412 K HN 0.881 nan 8.250 nan 0.000 0.432 413 A N 4.332 127.132 122.820 -0.034 0.000 2.544 413 A HA 0.478 4.806 4.320 0.014 0.000 0.301 413 A C -0.429 177.137 177.584 -0.030 0.000 1.368 413 A CA -0.275 51.742 52.037 -0.033 0.000 1.045 413 A CB -0.256 18.733 19.000 -0.018 0.000 1.129 413 A HN 0.476 nan 8.150 nan 0.000 0.540 414 V N 0.000 119.890 119.914 -0.039 0.000 2.409 414 V HA 0.000 4.128 4.120 0.014 0.000 0.244 414 V CA 0.000 62.282 62.300 -0.030 0.000 1.235 414 V CB 0.000 31.802 31.823 -0.034 0.000 1.184 414 V HN 0.000 nan 8.190 nan 0.000 0.556