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 2pu5_1_B DATA FIRST_RESID 4 DATA SEQUENCE LTESSTSKFV KINEKGFSDF NIHYNEAGNG ETVIMLHGGG PGAGGWSNYY DATA SEQUENCE RNVGPFVDAG YRVILKDSPG FNKSDAVVMD EQRGLVNARA VKGLMDALDI DATA SEQUENCE DRAHLVGNSM GGATALNFAL EYPDRIGKLI LMGPGGLGPS MFAPMPMEGI DATA SEQUENCE KLLFKLYAEP SYETLKQMLQ VFLYDQSLIT EELLQGRWEA IQRQPEHLKN DATA SEQUENCE FLISAQKAPL STWDVTARLG EIKAKTFITW GRDDRFVPLD HGLKLLWNID DATA SEQUENCE DARLHVFSKC GHWAQWEHAD EFNRLVIDFL RHA 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 177.005 176.870 0.226 0.000 1.165 4 L CA 0.000 54.934 54.840 0.156 0.000 0.813 4 L CB 0.000 42.173 42.059 0.190 0.000 0.961 5 T N -0.231 114.406 114.554 0.138 0.000 2.671 5 T HA 0.651 5.003 4.350 0.003 0.000 0.300 5 T C -1.187 173.168 174.700 -0.575 0.000 1.238 5 T CA -0.762 61.324 62.100 -0.023 0.000 1.020 5 T CB 2.345 71.180 68.868 -0.056 0.000 1.503 5 T HN 0.548 nan 8.240 nan 0.000 0.497 6 E N 0.673 120.341 120.200 -0.886 0.000 2.199 6 E HA 0.618 4.970 4.350 0.003 0.000 0.269 6 E C 0.945 177.291 176.600 -0.422 0.000 0.899 6 E CA -0.097 55.763 56.400 -0.900 0.000 0.772 6 E CB 1.672 30.395 29.700 -1.627 0.000 1.155 6 E HN 0.855 nan 8.360 nan 0.000 0.408 7 S N 3.942 119.477 115.700 -0.274 0.000 2.519 7 S HA -0.365 4.107 4.470 0.003 0.000 0.534 7 S C 1.451 175.891 174.600 -0.266 0.000 0.936 7 S CA 1.811 59.880 58.200 -0.219 0.000 3.342 7 S CB -1.388 61.746 63.200 -0.111 0.000 2.311 7 S HN 1.651 nan 8.310 nan 0.000 0.408 8 S N -0.740 114.867 115.700 -0.153 0.000 2.298 8 S HA -0.268 4.203 4.470 0.003 0.000 0.240 8 S C 0.930 175.472 174.600 -0.096 0.000 1.197 8 S CA 2.551 60.681 58.200 -0.117 0.000 1.575 8 S CB -2.607 60.525 63.200 -0.113 0.000 2.016 8 S HN 1.725 nan 8.310 nan 0.000 0.604 9 T N -0.658 113.809 114.554 -0.146 0.000 3.043 9 T HA 0.486 4.837 4.350 0.003 0.000 0.272 9 T C 0.288 174.877 174.700 -0.185 0.000 0.990 9 T CA 0.587 62.634 62.100 -0.089 0.000 0.897 9 T CB 0.649 69.525 68.868 0.013 0.000 1.111 9 T HN 0.475 nan 8.240 nan 0.000 0.529 10 S N 2.132 117.706 115.700 -0.211 0.000 2.629 10 S HA 0.235 4.707 4.470 0.003 0.000 0.302 10 S C -0.313 174.041 174.600 -0.409 0.000 1.244 10 S CA 0.168 58.193 58.200 -0.291 0.000 1.098 10 S CB -0.211 62.968 63.200 -0.035 0.000 0.858 10 S HN 0.408 nan 8.310 nan 0.000 0.502 11 K N 3.062 122.910 120.400 -0.920 0.000 2.501 11 K HA 0.509 4.831 4.320 0.003 0.000 0.252 11 K C -1.445 174.446 176.600 -1.182 0.000 0.934 11 K CA -0.509 55.273 56.287 -0.841 0.000 0.797 11 K CB 1.337 33.344 32.500 -0.821 0.000 1.270 11 K HN 0.412 nan 8.250 nan 0.000 0.431 12 F N 0.702 120.455 119.950 -0.328 0.000 2.575 12 F HA 0.779 5.307 4.527 0.002 0.000 0.330 12 F C -0.328 175.564 175.800 0.154 0.000 1.056 12 F CA -1.170 56.811 58.000 -0.031 0.000 0.964 12 F CB 1.775 40.819 39.000 0.074 0.000 1.258 12 F HN 0.056 nan 8.300 nan 0.000 0.484 13 V N 1.937 122.116 119.914 0.443 0.000 2.871 13 V HA 0.210 4.331 4.120 0.003 0.000 0.283 13 V C -1.374 174.890 176.094 0.283 0.000 1.422 13 V CA -1.159 61.347 62.300 0.344 0.000 0.943 13 V CB 2.088 34.138 31.823 0.378 0.000 1.125 13 V HN 0.627 nan 8.190 nan 0.000 0.440 14 K N 6.415 126.946 120.400 0.218 0.000 2.249 14 K HA 0.593 4.915 4.320 0.003 0.000 0.280 14 K C -0.295 176.411 176.600 0.177 0.000 1.033 14 K CA -0.202 56.212 56.287 0.212 0.000 0.946 14 K CB 1.958 34.555 32.500 0.162 0.000 1.005 14 K HN 0.763 nan 8.250 nan 0.000 0.469 15 I N -0.383 120.310 120.570 0.206 0.000 2.730 15 I HA 0.376 4.548 4.170 0.003 0.000 0.298 15 I C -1.063 175.138 176.117 0.141 0.000 1.089 15 I CA -0.677 60.689 61.300 0.111 0.000 1.041 15 I CB 2.414 40.413 38.000 -0.001 0.000 1.235 15 I HN 0.445 nan 8.210 nan 0.000 0.423 16 N N 4.108 122.854 118.700 0.076 0.000 2.672 16 N HA 0.209 4.950 4.740 0.003 0.000 0.295 16 N C -1.124 174.437 175.510 0.086 0.000 1.924 16 N CA -0.201 52.923 53.050 0.124 0.000 0.851 16 N CB 1.180 39.729 38.487 0.104 0.000 1.281 16 N HN 0.699 nan 8.380 nan 0.000 0.494 17 E N 0.912 121.149 120.200 0.062 0.000 2.221 17 E HA 0.464 4.815 4.350 0.003 0.000 0.268 17 E C 0.575 177.261 176.600 0.143 0.000 0.933 17 E CA -0.267 56.145 56.400 0.021 0.000 0.809 17 E CB 1.488 31.116 29.700 -0.119 0.000 1.190 17 E HN -0.050 nan 8.360 nan 0.000 0.406 18 K N 1.858 122.316 120.400 0.097 0.000 1.721 18 K HA -0.221 4.100 4.320 0.003 0.000 0.121 18 K C 0.424 177.115 176.600 0.152 0.000 1.152 18 K CA 2.314 58.677 56.287 0.126 0.000 0.360 18 K CB -1.634 30.952 32.500 0.144 0.000 0.626 18 K HN 0.751 nan 8.250 nan 0.000 0.878 19 G N 0.003 108.901 108.800 0.164 0.000 3.316 19 G HA2 0.397 4.358 3.960 0.003 0.000 0.255 19 G HA3 0.397 4.358 3.960 0.003 0.000 0.255 19 G C -0.519 174.400 174.900 0.031 0.000 0.880 19 G CA -0.081 45.063 45.100 0.074 0.000 1.956 19 G HN 0.177 nan 8.290 nan 0.000 0.634 20 F N 1.244 121.221 119.950 0.045 0.000 2.622 20 F HA 0.332 4.861 4.527 0.003 0.000 0.338 20 F C 0.782 176.641 175.800 0.098 0.000 1.334 20 F CA -0.687 57.356 58.000 0.071 0.000 1.179 20 F CB 1.146 40.165 39.000 0.032 0.000 1.471 20 F HN 0.216 nan 8.300 nan 0.000 0.576 21 S N 0.874 116.674 115.700 0.168 0.000 2.573 21 S HA -0.043 4.428 4.470 0.003 0.000 0.277 21 S C 0.221 174.964 174.600 0.238 0.000 1.346 21 S CA -0.314 57.982 58.200 0.159 0.000 1.034 21 S CB 0.272 63.521 63.200 0.082 0.000 0.879 21 S HN 0.545 nan 8.310 nan 0.000 0.528 22 D N 1.869 122.382 120.400 0.189 0.000 5.758 22 D HA -0.138 4.504 4.640 0.003 0.000 0.222 22 D C -0.866 175.586 176.300 0.255 0.000 1.450 22 D CA 1.163 55.282 54.000 0.198 0.000 0.892 22 D CB -0.639 40.230 40.800 0.115 0.000 1.395 22 D HN 0.384 nan 8.370 nan 0.000 0.804 23 F N 2.801 122.888 119.950 0.227 0.000 2.467 23 F HA 0.307 4.835 4.527 0.002 0.000 0.336 23 F C -0.028 175.912 175.800 0.235 0.000 1.123 23 F CA -1.408 56.755 58.000 0.272 0.000 0.964 23 F CB 0.941 40.244 39.000 0.506 0.000 1.136 23 F HN 0.164 nan 8.300 nan 0.000 0.447 24 N N 6.226 125.124 118.700 0.330 0.000 2.479 24 N HA 0.390 5.132 4.740 0.003 0.000 0.285 24 N C -1.710 174.151 175.510 0.585 0.000 1.075 24 N CA -0.458 52.839 53.050 0.411 0.000 0.967 24 N CB 0.976 39.614 38.487 0.252 0.000 1.137 24 N HN 0.394 nan 8.380 nan 0.000 0.472 25 I N 2.935 123.812 120.570 0.512 0.000 2.378 25 I HA 0.194 4.366 4.170 0.003 0.000 0.291 25 I C 0.148 176.532 176.117 0.446 0.000 0.992 25 I CA -0.632 60.950 61.300 0.469 0.000 1.154 25 I CB 0.879 39.078 38.000 0.331 0.000 1.315 25 I HN 0.779 nan 8.210 nan 0.000 0.448 26 H N 7.666 126.874 119.070 0.231 0.000 2.496 26 H HA 0.575 5.133 4.556 0.002 0.000 0.342 26 H C -1.716 173.633 175.328 0.033 0.000 1.170 26 H CA -0.181 55.779 56.048 -0.145 0.000 1.274 26 H CB 1.932 31.461 29.762 -0.388 0.000 1.538 26 H HN 0.567 nan 8.280 nan 0.000 0.542 27 Y N 0.207 120.024 120.300 -0.805 0.000 2.583 27 Y HA 0.277 4.829 4.550 0.003 0.000 0.330 27 Y C -1.984 173.603 175.900 -0.523 0.000 1.185 27 Y CA -1.245 56.601 58.100 -0.424 0.000 1.107 27 Y CB 0.144 38.497 38.460 -0.179 0.000 1.344 27 Y HN 0.466 nan 8.280 nan 0.000 0.463 28 N N 1.927 120.563 118.700 -0.105 0.000 2.473 28 N HA 0.517 5.258 4.740 0.003 0.000 0.291 28 N C -1.269 174.329 175.510 0.147 0.000 1.083 28 N CA -0.868 52.158 53.050 -0.040 0.000 0.951 28 N CB 1.891 40.474 38.487 0.160 0.000 1.164 28 N HN 0.751 nan 8.380 nan 0.000 0.480 29 E N 0.493 120.758 120.200 0.108 0.000 2.408 29 E HA 0.829 5.180 4.350 0.003 0.000 0.275 29 E C -1.784 174.888 176.600 0.120 0.000 0.935 29 E CA -1.071 55.422 56.400 0.155 0.000 0.775 29 E CB 1.861 31.700 29.700 0.231 0.000 1.277 29 E HN 0.635 nan 8.360 nan 0.000 0.455 30 A N 1.067 123.956 122.820 0.116 0.000 2.569 30 A HA 0.626 4.947 4.320 0.003 0.000 0.292 30 A C -0.058 177.588 177.584 0.103 0.000 1.032 30 A CA -0.019 52.083 52.037 0.108 0.000 0.669 30 A CB 0.477 19.554 19.000 0.129 0.000 1.290 30 A HN 1.220 nan 8.150 nan 0.000 0.422 31 G N 0.662 109.516 108.800 0.089 0.000 2.791 31 G HA2 0.042 4.004 3.960 0.003 0.000 0.256 31 G HA3 0.042 4.004 3.960 0.003 0.000 0.256 31 G C -0.482 174.456 174.900 0.064 0.000 1.380 31 G CA 0.056 45.203 45.100 0.077 0.000 0.904 31 G HN 2.078 nan 8.290 nan 0.000 0.563 32 N N 0.381 119.108 118.700 0.045 0.000 2.225 32 N HA 0.757 5.499 4.740 0.003 0.000 0.298 32 N C 0.192 175.706 175.510 0.006 0.000 1.076 32 N CA 0.123 53.187 53.050 0.024 0.000 0.792 32 N CB 2.135 40.627 38.487 0.009 0.000 1.498 32 N HN 2.273 nan 8.380 nan 0.000 0.474 33 G N 0.293 109.096 108.800 0.005 0.000 2.350 33 G HA2 -0.038 3.924 3.960 0.003 0.000 0.282 33 G HA3 -0.038 3.924 3.960 0.003 0.000 0.282 33 G C -1.541 173.372 174.900 0.023 0.000 1.314 33 G CA -0.960 44.129 45.100 -0.018 0.000 0.915 33 G HN 0.582 nan 8.290 nan 0.000 0.499 34 E N -0.259 119.964 120.200 0.038 0.000 2.481 34 E HA 0.341 4.692 4.350 0.003 0.000 0.263 34 E C -0.135 176.565 176.600 0.167 0.000 0.992 34 E CA 0.682 57.138 56.400 0.093 0.000 0.938 34 E CB 0.358 30.182 29.700 0.207 0.000 0.933 34 E HN 0.350 nan 8.360 nan 0.000 0.453 35 T N 3.217 117.773 114.554 0.003 0.000 2.743 35 T HA 0.310 4.662 4.350 0.003 0.000 0.292 35 T C -0.859 173.830 174.700 -0.018 0.000 0.972 35 T CA -0.651 61.446 62.100 -0.004 0.000 0.967 35 T CB 0.559 69.386 68.868 -0.069 0.000 0.926 35 T HN 0.180 nan 8.240 nan 0.000 0.459 36 V N 5.774 125.713 119.914 0.041 0.000 2.334 36 V HA 0.482 4.603 4.120 0.003 0.000 0.281 36 V C 0.099 176.125 176.094 -0.113 0.000 1.016 36 V CA -0.925 61.369 62.300 -0.010 0.000 0.832 36 V CB 0.784 32.594 31.823 -0.023 0.000 0.999 36 V HN 0.792 nan 8.190 nan 0.000 0.439 37 I N 5.533 126.009 120.570 -0.157 0.000 2.342 37 I HA 0.409 4.580 4.170 0.003 0.000 0.291 37 I C 0.066 176.005 176.117 -0.296 0.000 1.010 37 I CA -0.103 61.068 61.300 -0.215 0.000 1.308 37 I CB 1.351 39.222 38.000 -0.215 0.000 1.400 37 I HN 0.471 nan 8.210 nan 0.000 0.488 38 M N 7.450 126.801 119.600 -0.415 0.000 2.101 38 M HA 0.433 4.915 4.480 0.003 0.000 0.340 38 M C -0.926 175.077 176.300 -0.494 0.000 1.057 38 M CA -0.419 54.440 55.300 -0.736 0.000 0.984 38 M CB 1.215 32.983 32.600 -1.388 0.000 1.560 38 M HN 0.360 nan 8.290 nan 0.000 0.435 39 L N 4.372 125.446 121.223 -0.249 0.000 2.257 39 L HA 0.386 4.728 4.340 0.003 0.000 0.290 39 L C 0.196 177.163 176.870 0.160 0.000 1.044 39 L CA -0.893 53.921 54.840 -0.044 0.000 0.810 39 L CB 0.085 42.092 42.059 -0.086 0.000 1.193 39 L HN 0.707 nan 8.230 nan 0.000 0.425 40 H N 1.273 120.444 119.070 0.167 0.000 2.509 40 H HA 0.650 5.208 4.556 0.003 0.000 0.360 40 H C 0.435 175.735 175.328 -0.048 0.000 1.398 40 H CA -0.469 55.633 56.048 0.089 0.000 1.429 40 H CB 0.522 30.276 29.762 -0.014 0.000 1.611 40 H HN 0.519 nan 8.280 nan 0.000 0.606 41 G N -1.794 107.065 108.800 0.097 0.000 2.547 41 G HA2 0.376 4.337 3.960 0.003 0.000 0.291 41 G HA3 0.376 4.337 3.960 0.003 0.000 0.291 41 G C 0.737 175.672 174.900 0.058 0.000 1.211 41 G CA -0.731 44.436 45.100 0.111 0.000 0.950 41 G HN 0.939 nan 8.290 nan 0.000 0.504 42 G N -1.068 107.845 108.800 0.189 0.000 3.327 42 G HA2 0.458 4.419 3.960 0.003 0.000 0.240 42 G HA3 0.458 4.419 3.960 0.003 0.000 0.240 42 G C 0.578 175.659 174.900 0.301 0.000 1.222 42 G CA 0.472 45.736 45.100 0.273 0.000 0.871 42 G HN 0.846 nan 8.290 nan 0.000 0.525 43 G N -0.491 108.479 108.800 0.284 0.000 2.568 43 G HA2 0.582 4.543 3.960 0.003 0.000 0.313 43 G HA3 0.582 4.543 3.960 0.003 0.000 0.313 43 G C -2.988 171.915 174.900 0.004 0.000 1.227 43 G CA -1.742 43.478 45.100 0.200 0.000 0.979 43 G HN -0.107 nan 8.290 nan 0.000 0.486 44 P HA 0.134 nan 4.420 nan 0.000 0.251 44 P C 0.808 178.038 177.300 -0.118 0.000 1.154 44 P CA 2.014 64.805 63.100 -0.514 0.000 0.805 44 P CB 0.345 31.695 31.700 -0.582 0.000 0.759 45 G N 2.686 111.493 108.800 0.010 0.000 2.204 45 G HA2 -0.063 3.898 3.960 0.003 0.000 0.244 45 G HA3 -0.063 3.898 3.960 0.003 0.000 0.244 45 G C 0.231 175.173 174.900 0.071 0.000 1.062 45 G CA -0.252 44.887 45.100 0.066 0.000 0.798 45 G HN 0.789 nan 8.290 nan 0.000 0.496 46 A N -0.211 122.689 122.820 0.133 0.000 2.289 46 A HA 0.894 5.216 4.320 0.003 0.000 0.298 46 A C 0.863 178.176 177.584 -0.452 0.000 1.208 46 A CA 0.680 52.689 52.037 -0.048 0.000 0.845 46 A CB 1.134 20.191 19.000 0.095 0.000 1.125 46 A HN 1.773 nan 8.150 nan 0.000 0.517 47 G N 0.501 108.993 108.800 -0.513 0.000 2.816 47 G HA2 0.496 4.458 3.960 0.003 0.000 0.288 47 G HA3 0.496 4.458 3.960 0.003 0.000 0.288 47 G C 0.881 175.543 174.900 -0.396 0.000 1.334 47 G CA 0.046 44.740 45.100 -0.678 0.000 0.978 47 G HN 1.057 nan 8.290 nan 0.000 0.493 48 G N -0.479 108.322 108.800 0.001 0.000 2.553 48 G HA2 -0.291 3.670 3.960 0.003 0.000 0.218 48 G HA3 -0.291 3.670 3.960 0.003 0.000 0.218 48 G C 1.451 176.522 174.900 0.285 0.000 1.195 48 G CA 1.334 46.602 45.100 0.281 0.000 0.779 48 G HN 0.534 nan 8.290 nan 0.000 0.577 49 W N 2.183 123.530 121.300 0.079 0.000 2.358 49 W HA -0.170 4.491 4.660 0.002 0.000 0.303 49 W C 2.826 179.411 176.519 0.110 0.000 1.208 49 W CA 2.460 59.863 57.345 0.097 0.000 1.274 49 W CB -0.356 29.141 29.460 0.061 0.000 1.138 49 W HN 0.405 nan 8.180 nan 0.000 0.515 50 S N -0.429 115.370 115.700 0.165 0.000 2.406 50 S HA -0.181 4.290 4.470 0.003 0.000 0.228 50 S C 1.526 176.018 174.600 -0.179 0.000 1.020 50 S CA 1.215 59.450 58.200 0.058 0.000 0.965 50 S CB -1.020 62.173 63.200 -0.011 0.000 0.798 50 S HN 0.364 nan 8.310 nan 0.000 0.488 51 N N -0.280 118.221 118.700 -0.331 0.000 2.409 51 N HA 0.047 4.788 4.740 0.003 0.000 0.179 51 N C -0.109 174.855 175.510 -0.910 0.000 1.032 51 N CA 0.944 53.544 53.050 -0.750 0.000 0.898 51 N CB 0.081 38.094 38.487 -0.790 0.000 0.971 51 N HN 0.533 nan 8.380 nan 0.000 0.441 52 Y N -1.209 118.907 120.300 -0.306 0.000 2.768 52 Y HA 0.084 4.635 4.550 0.002 0.000 0.249 52 Y C 0.483 176.128 175.900 -0.426 0.000 1.146 52 Y CA -0.781 57.111 58.100 -0.346 0.000 1.171 52 Y CB -0.249 38.046 38.460 -0.276 0.000 1.249 52 Y HN 0.108 nan 8.280 nan 0.000 0.567 53 Y N -0.715 119.291 120.300 -0.491 0.000 2.571 53 Y HA 0.127 4.678 4.550 0.003 0.000 0.294 53 Y C 1.555 177.160 175.900 -0.491 0.000 1.141 53 Y CA 0.624 58.210 58.100 -0.857 0.000 1.308 53 Y CB -0.184 37.584 38.460 -1.153 0.000 1.002 53 Y HN -0.072 nan 8.280 nan 0.000 0.551 54 R N 0.020 120.129 120.500 -0.652 0.000 2.290 54 R HA 0.127 4.469 4.340 0.003 0.000 0.197 54 R C 0.493 176.657 176.300 -0.227 0.000 0.913 54 R CA 0.814 56.592 56.100 -0.536 0.000 1.040 54 R CB 0.052 29.879 30.300 -0.788 0.000 0.992 54 R HN 0.496 nan 8.270 nan 0.000 0.500 55 N N -0.781 117.827 118.700 -0.153 0.000 2.463 55 N HA -0.049 4.693 4.740 0.003 0.000 0.183 55 N C 1.422 176.973 175.510 0.069 0.000 1.064 55 N CA 0.041 53.117 53.050 0.044 0.000 0.879 55 N CB 0.266 38.741 38.487 -0.021 0.000 1.148 55 N HN -0.148 nan 8.380 nan 0.000 0.451 56 V N 1.077 120.948 119.914 -0.071 0.000 2.287 56 V HA -0.165 3.957 4.120 0.003 0.000 0.248 56 V C 1.979 178.140 176.094 0.111 0.000 1.053 56 V CA 2.490 64.774 62.300 -0.026 0.000 1.027 56 V CB -1.001 30.779 31.823 -0.072 0.000 0.646 56 V HN 0.388 nan 8.190 nan 0.000 0.447 57 G N -0.399 108.456 108.800 0.092 0.000 2.524 57 G HA2 -0.179 3.782 3.960 0.003 0.000 0.215 57 G HA3 -0.179 3.782 3.960 0.003 0.000 0.215 57 G C -0.116 174.874 174.900 0.151 0.000 1.239 57 G CA 1.108 46.279 45.100 0.119 0.000 0.798 57 G HN 0.519 nan 8.290 nan 0.000 0.557 58 P HA -0.142 nan 4.420 nan 0.000 0.216 58 P C 1.427 178.839 177.300 0.187 0.000 1.154 58 P CA 0.997 64.186 63.100 0.147 0.000 0.865 58 P CB -0.140 31.646 31.700 0.143 0.000 0.789 59 F N -1.583 118.414 119.950 0.078 0.000 2.325 59 F HA -0.106 4.423 4.527 0.002 0.000 0.299 59 F C 2.231 178.163 175.800 0.219 0.000 1.090 59 F CA 0.927 59.000 58.000 0.121 0.000 1.392 59 F CB -0.873 38.150 39.000 0.038 0.000 1.053 59 F HN -0.248 nan 8.300 nan 0.000 0.521 60 V N -0.459 119.649 119.914 0.324 0.000 2.302 60 V HA -0.226 3.895 4.120 0.003 0.000 0.243 60 V C 1.415 177.592 176.094 0.139 0.000 1.036 60 V CA 1.643 64.075 62.300 0.220 0.000 1.020 60 V CB -0.534 31.390 31.823 0.168 0.000 0.657 60 V HN 0.061 nan 8.190 nan 0.000 0.453 61 D N 0.610 121.078 120.400 0.114 0.000 2.434 61 D HA -0.090 4.552 4.640 0.003 0.000 0.228 61 D C 1.108 177.433 176.300 0.042 0.000 0.995 61 D CA 1.201 55.241 54.000 0.066 0.000 0.976 61 D CB -0.104 40.732 40.800 0.060 0.000 0.867 61 D HN 0.488 nan 8.370 nan 0.000 0.519 62 A N -1.417 121.437 122.820 0.057 0.000 2.628 62 A HA 0.563 4.885 4.320 0.003 0.000 0.267 62 A C 1.332 178.838 177.584 -0.130 0.000 1.159 62 A CA 0.294 52.339 52.037 0.013 0.000 0.972 62 A CB 0.314 19.364 19.000 0.083 0.000 1.211 62 A HN 0.145 nan 8.150 nan 0.000 0.576 63 G N -0.858 107.869 108.800 -0.123 0.000 2.203 63 G HA2 -0.236 3.726 3.960 0.003 0.000 0.231 63 G HA3 -0.236 3.726 3.960 0.003 0.000 0.231 63 G C -0.422 174.235 174.900 -0.406 0.000 1.058 63 G CA 0.109 45.057 45.100 -0.254 0.000 0.781 63 G HN 0.469 nan 8.290 nan 0.000 0.496 64 Y N -0.815 119.514 120.300 0.049 0.000 2.429 64 Y HA 0.633 5.185 4.550 0.002 0.000 0.342 64 Y C 0.762 176.707 175.900 0.074 0.000 1.004 64 Y CA -1.121 57.026 58.100 0.079 0.000 1.075 64 Y CB 1.474 40.023 38.460 0.149 0.000 1.214 64 Y HN 0.127 nan 8.280 nan 0.000 0.455 65 R N 3.172 123.812 120.500 0.233 0.000 2.205 65 R HA 0.485 4.827 4.340 0.003 0.000 0.342 65 R C -1.755 174.625 176.300 0.133 0.000 1.058 65 R CA -0.239 55.948 56.100 0.145 0.000 0.904 65 R CB 0.263 30.613 30.300 0.083 0.000 1.089 65 R HN 0.539 nan 8.270 nan 0.000 0.471 66 V N 7.159 127.143 119.914 0.115 0.000 2.435 66 V HA 0.421 4.543 4.120 0.003 0.000 0.290 66 V C 0.137 176.249 176.094 0.031 0.000 1.030 66 V CA -0.609 61.722 62.300 0.051 0.000 0.881 66 V CB 1.791 33.648 31.823 0.057 0.000 0.983 66 V HN 0.677 nan 8.190 nan 0.000 0.445 67 I N 5.738 126.289 120.570 -0.031 0.000 2.448 67 I HA 0.342 4.514 4.170 0.003 0.000 0.281 67 I C -0.381 175.700 176.117 -0.059 0.000 1.027 67 I CA -0.362 60.934 61.300 -0.008 0.000 1.111 67 I CB 1.590 39.532 38.000 -0.097 0.000 1.236 67 I HN 0.416 nan 8.210 nan 0.000 0.452 68 L N 6.770 128.004 121.223 0.019 0.000 2.454 68 L HA 0.254 4.596 4.340 0.003 0.000 0.284 68 L C 0.594 177.528 176.870 0.107 0.000 1.139 68 L CA -0.051 54.804 54.840 0.024 0.000 0.911 68 L CB -0.410 41.742 42.059 0.155 0.000 1.262 68 L HN 0.527 nan 8.230 nan 0.000 0.453 69 K N 2.652 123.083 120.400 0.052 0.000 2.339 69 K HA 0.107 4.429 4.320 0.003 0.000 0.286 69 K C -0.664 176.088 176.600 0.254 0.000 1.050 69 K CA -0.652 55.702 56.287 0.112 0.000 0.956 69 K CB 0.782 33.280 32.500 -0.003 0.000 0.990 69 K HN 0.395 nan 8.250 nan 0.000 0.475 70 D N 2.501 123.070 120.400 0.280 0.000 2.352 70 D HA 0.042 4.684 4.640 0.003 0.000 0.245 70 D C -0.125 176.376 176.300 0.335 0.000 1.224 70 D CA 0.257 54.474 54.000 0.362 0.000 0.879 70 D CB 1.260 42.264 40.800 0.339 0.000 1.057 70 D HN 0.324 nan 8.370 nan 0.000 0.491 71 S N 2.377 118.282 115.700 0.342 0.000 2.600 71 S HA 0.330 4.802 4.470 0.003 0.000 0.265 71 S C -2.341 172.471 174.600 0.353 0.000 1.325 71 S CA -1.370 56.934 58.200 0.173 0.000 1.002 71 S CB 0.491 63.636 63.200 -0.092 0.000 0.921 71 S HN 0.157 nan 8.310 nan 0.000 0.554 72 P HA 0.220 nan 4.420 nan 0.000 0.264 72 P C 0.348 177.918 177.300 0.450 0.000 1.193 72 P CA 0.771 64.049 63.100 0.297 0.000 0.763 72 P CB 0.173 31.897 31.700 0.040 0.000 0.810 73 G N 0.909 109.952 108.800 0.405 0.000 2.142 73 G HA2 -0.206 3.755 3.960 0.003 0.000 0.225 73 G HA3 -0.206 3.755 3.960 0.003 0.000 0.225 73 G C -0.400 174.140 174.900 -0.600 0.000 1.015 73 G CA -0.555 44.603 45.100 0.097 0.000 0.716 73 G HN 0.411 nan 8.290 nan 0.000 0.508 74 F N -1.279 118.476 119.950 -0.325 0.000 2.626 74 F HA 0.590 5.119 4.527 0.002 0.000 0.311 74 F C 1.020 176.706 175.800 -0.189 0.000 1.088 74 F CA -0.177 57.650 58.000 -0.289 0.000 0.949 74 F CB 1.280 40.368 39.000 0.146 0.000 1.322 74 F HN 0.088 nan 8.300 nan 0.000 0.461 75 N N 1.009 119.791 118.700 0.138 0.000 1.024 75 N HA -0.341 4.401 4.740 0.003 0.000 0.144 75 N C 0.413 176.029 175.510 0.177 0.000 0.436 75 N CA 2.254 55.382 53.050 0.130 0.000 0.918 75 N CB -0.291 38.241 38.487 0.074 0.000 1.536 75 N HN 0.665 nan 8.380 nan 0.000 0.511 76 K N -0.162 120.296 120.400 0.096 0.000 2.596 76 K HA 0.287 4.608 4.320 0.003 0.000 0.211 76 K C -0.123 176.628 176.600 0.251 0.000 1.046 76 K CA -0.237 56.089 56.287 0.065 0.000 1.202 76 K CB 0.273 32.554 32.500 -0.364 0.000 0.925 76 K HN 0.176 nan 8.250 nan 0.000 0.486 77 S N 0.360 116.254 115.700 0.323 0.000 2.590 77 S HA 0.228 4.699 4.470 0.003 0.000 0.282 77 S C -0.311 174.525 174.600 0.394 0.000 1.136 77 S CA -0.697 57.754 58.200 0.418 0.000 1.030 77 S CB 0.681 64.181 63.200 0.499 0.000 1.195 77 S HN 0.102 nan 8.310 nan 0.000 0.506 78 D N 0.874 121.519 120.400 0.408 0.000 2.193 78 D HA 0.604 5.246 4.640 0.003 0.000 0.244 78 D C -0.249 176.239 176.300 0.314 0.000 1.064 78 D CA -0.160 53.831 54.000 -0.015 0.000 0.845 78 D CB 1.369 41.485 40.800 -1.141 0.000 1.148 78 D HN 0.587 nan 8.370 nan 0.000 0.464 79 A N 1.760 124.741 122.820 0.269 0.000 2.425 79 A HA 0.534 4.856 4.320 0.003 0.000 0.242 79 A C -0.125 177.657 177.584 0.330 0.000 1.077 79 A CA -0.175 52.086 52.037 0.373 0.000 0.781 79 A CB 0.690 19.798 19.000 0.180 0.000 1.020 79 A HN 0.423 nan 8.150 nan 0.000 0.494 80 V N 1.477 121.592 119.914 0.334 0.000 3.242 80 V HA 0.600 4.722 4.120 0.003 0.000 0.298 80 V C -1.392 174.813 176.094 0.184 0.000 1.352 80 V CA -0.435 62.033 62.300 0.280 0.000 1.052 80 V CB 2.416 34.462 31.823 0.372 0.000 1.101 80 V HN 0.882 nan 8.190 nan 0.000 0.446 81 V N 5.203 125.190 119.914 0.123 0.000 2.588 81 V HA 0.582 4.704 4.120 0.003 0.000 0.304 81 V C -0.201 175.929 176.094 0.060 0.000 1.042 81 V CA -0.429 61.921 62.300 0.083 0.000 0.877 81 V CB 1.755 33.613 31.823 0.058 0.000 0.996 81 V HN 0.863 nan 8.190 nan 0.000 0.425 82 M N 3.882 123.512 119.600 0.050 0.000 2.472 82 M HA 0.471 4.952 4.480 0.003 0.000 0.331 82 M C 0.412 176.729 176.300 0.027 0.000 1.170 82 M CA -0.583 54.740 55.300 0.037 0.000 1.009 82 M CB 1.761 34.386 32.600 0.042 0.000 1.672 82 M HN 0.787 nan 8.290 nan 0.000 0.453 83 D N -0.082 120.332 120.400 0.023 0.000 2.369 83 D HA 0.113 4.755 4.640 0.003 0.000 0.211 83 D C -0.210 176.109 176.300 0.033 0.000 1.077 83 D CA 0.312 54.327 54.000 0.025 0.000 0.842 83 D CB 0.662 41.472 40.800 0.018 0.000 0.947 83 D HN 0.632 nan 8.370 nan 0.000 0.509 84 E N 0.726 120.944 120.200 0.029 0.000 2.299 84 E HA 0.235 4.586 4.350 0.003 0.000 0.265 84 E C -0.659 175.945 176.600 0.006 0.000 0.911 84 E CA -1.008 55.408 56.400 0.027 0.000 0.789 84 E CB 1.474 31.180 29.700 0.011 0.000 1.246 84 E HN 0.065 nan 8.360 nan 0.000 0.427 85 Q N 1.086 120.879 119.800 -0.012 0.000 2.304 85 Q HA -0.060 4.282 4.340 0.003 0.000 0.315 85 Q C 0.221 175.944 176.000 -0.461 0.000 1.075 85 Q CA 0.550 56.209 55.803 -0.240 0.000 0.988 85 Q CB 0.329 28.908 28.738 -0.265 0.000 1.146 85 Q HN 0.428 nan 8.270 nan 0.000 0.383 86 R N 2.746 122.810 120.500 -0.727 0.000 2.293 86 R HA -0.105 4.236 4.340 0.003 0.000 0.219 86 R C 1.807 177.825 176.300 -0.469 0.000 1.091 86 R CA 0.868 56.685 56.100 -0.472 0.000 1.004 86 R CB -0.418 29.679 30.300 -0.339 0.000 0.865 86 R HN 0.887 nan 8.270 nan 0.000 0.469 87 G N 2.021 110.434 108.800 -0.646 0.000 2.464 87 G HA2 -0.209 3.752 3.960 0.003 0.000 0.214 87 G HA3 -0.209 3.752 3.960 0.003 0.000 0.214 87 G C 1.152 175.943 174.900 -0.182 0.000 1.218 87 G CA 0.130 45.019 45.100 -0.351 0.000 0.794 87 G HN 0.035 nan 8.290 nan 0.000 0.542 88 L N 0.794 121.919 121.223 -0.164 0.000 1.967 88 L HA -0.180 4.161 4.340 0.003 0.000 0.240 88 L C 3.104 179.943 176.870 -0.052 0.000 1.091 88 L CA 1.763 56.546 54.840 -0.095 0.000 0.836 88 L CB -1.204 40.808 42.059 -0.077 0.000 0.912 88 L HN 0.168 nan 8.230 nan 0.000 0.433 89 V N 0.268 120.167 119.914 -0.024 0.000 2.285 89 V HA -0.494 3.627 4.120 0.003 0.000 0.259 89 V C 2.368 178.475 176.094 0.021 0.000 1.088 89 V CA 2.454 64.783 62.300 0.049 0.000 1.098 89 V CB -1.048 30.817 31.823 0.070 0.000 0.738 89 V HN 0.614 nan 8.190 nan 0.000 0.461 90 N N -0.347 118.337 118.700 -0.027 0.000 2.149 90 N HA -0.111 4.631 4.740 0.003 0.000 0.188 90 N C 1.757 177.252 175.510 -0.025 0.000 1.019 90 N CA 1.713 54.742 53.050 -0.035 0.000 0.857 90 N CB -0.496 37.954 38.487 -0.062 0.000 0.997 90 N HN 0.618 nan 8.380 nan 0.000 0.426 91 A N 0.915 123.749 122.820 0.023 0.000 1.872 91 A HA -0.050 4.272 4.320 0.003 0.000 0.214 91 A C 2.239 179.907 177.584 0.139 0.000 1.187 91 A CA 1.055 53.177 52.037 0.141 0.000 0.614 91 A CB -0.466 18.595 19.000 0.101 0.000 0.826 91 A HN 0.185 nan 8.150 nan 0.000 0.442 92 R N -0.465 120.086 120.500 0.085 0.000 2.133 92 R HA -0.187 4.155 4.340 0.003 0.000 0.247 92 R C 2.328 178.511 176.300 -0.195 0.000 1.151 92 R CA 1.394 57.513 56.100 0.031 0.000 0.971 92 R CB -0.441 29.897 30.300 0.063 0.000 0.866 92 R HN 0.538 nan 8.270 nan 0.000 0.447 93 A N 0.058 122.709 122.820 -0.282 0.000 1.972 93 A HA -0.101 4.221 4.320 0.003 0.000 0.219 93 A C 2.217 179.668 177.584 -0.223 0.000 1.169 93 A CA 1.377 53.144 52.037 -0.450 0.000 0.635 93 A CB -0.263 18.481 19.000 -0.426 0.000 0.810 93 A HN 0.142 nan 8.150 nan 0.000 0.446 94 V N 0.312 120.204 119.914 -0.036 0.000 2.255 94 V HA -0.228 3.893 4.120 0.003 0.000 0.243 94 V C 2.410 178.569 176.094 0.108 0.000 1.038 94 V CA 2.015 64.367 62.300 0.087 0.000 1.008 94 V CB -0.816 31.196 31.823 0.316 0.000 0.645 94 V HN 0.628 nan 8.190 nan 0.000 0.449 95 K N 0.581 121.034 120.400 0.088 0.000 2.304 95 K HA -0.242 4.080 4.320 0.003 0.000 0.204 95 K C 1.871 178.349 176.600 -0.204 0.000 1.044 95 K CA 1.823 57.968 56.287 -0.237 0.000 0.932 95 K CB -0.454 31.470 32.500 -0.961 0.000 0.735 95 K HN 0.575 nan 8.250 nan 0.000 0.468 96 G N 0.725 109.413 108.800 -0.188 0.000 2.545 96 G HA2 -0.102 3.859 3.960 0.003 0.000 0.212 96 G HA3 -0.102 3.859 3.960 0.003 0.000 0.212 96 G C 1.341 176.162 174.900 -0.131 0.000 1.144 96 G CA 0.079 45.069 45.100 -0.182 0.000 0.813 96 G HN 0.321 nan 8.290 nan 0.000 0.531 97 L N -0.308 120.838 121.223 -0.128 0.000 2.240 97 L HA 0.243 4.585 4.340 0.003 0.000 0.211 97 L C 2.673 179.467 176.870 -0.127 0.000 1.106 97 L CA 0.766 55.528 54.840 -0.130 0.000 0.793 97 L CB -0.121 41.826 42.059 -0.187 0.000 0.927 97 L HN 0.176 nan 8.230 nan 0.000 0.446 98 M N -0.078 119.466 119.600 -0.093 0.000 2.218 98 M HA -0.227 4.254 4.480 0.003 0.000 0.262 98 M C 1.797 178.058 176.300 -0.065 0.000 1.081 98 M CA 2.175 57.431 55.300 -0.073 0.000 1.100 98 M CB -0.624 31.966 32.600 -0.017 0.000 1.258 98 M HN 0.166 nan 8.290 nan 0.000 0.438 99 D N 0.655 121.016 120.400 -0.065 0.000 2.347 99 D HA -0.265 4.377 4.640 0.003 0.000 0.189 99 D C 1.799 178.076 176.300 -0.038 0.000 1.020 99 D CA 2.204 56.170 54.000 -0.057 0.000 0.875 99 D CB -0.607 40.149 40.800 -0.073 0.000 0.928 99 D HN 0.485 nan 8.370 nan 0.000 0.454 100 A N -0.157 122.642 122.820 -0.035 0.000 1.930 100 A HA -0.041 4.281 4.320 0.003 0.000 0.217 100 A C 2.241 179.823 177.584 -0.003 0.000 1.175 100 A CA 0.812 52.844 52.037 -0.008 0.000 0.627 100 A CB -0.565 18.442 19.000 0.012 0.000 0.815 100 A HN 0.267 nan 8.150 nan 0.000 0.443 101 L N -0.228 120.976 121.223 -0.030 0.000 2.591 101 L HA 0.044 4.385 4.340 0.003 0.000 0.228 101 L C -0.521 176.335 176.870 -0.024 0.000 1.133 101 L CA -0.015 54.810 54.840 -0.026 0.000 0.880 101 L CB -0.309 41.705 42.059 -0.075 0.000 1.033 101 L HN 0.341 nan 8.230 nan 0.000 0.450 102 D N 1.778 122.162 120.400 -0.026 0.000 3.508 102 D HA -0.176 4.465 4.640 0.003 0.000 0.232 102 D C -0.456 175.828 176.300 -0.028 0.000 1.131 102 D CA 0.844 54.831 54.000 -0.022 0.000 1.040 102 D CB -0.496 40.298 40.800 -0.010 0.000 0.879 102 D HN 0.224 nan 8.370 nan 0.000 0.407 103 I N 0.927 121.475 120.570 -0.037 0.000 2.500 103 I HA 0.084 4.255 4.170 0.003 0.000 0.286 103 I C 1.070 177.167 176.117 -0.034 0.000 1.063 103 I CA -0.763 60.512 61.300 -0.042 0.000 1.062 103 I CB 1.934 39.897 38.000 -0.062 0.000 1.223 103 I HN -0.138 nan 8.210 nan 0.000 0.435 104 D N 3.659 124.040 120.400 -0.032 0.000 2.077 104 D HA 0.005 4.647 4.640 0.003 0.000 0.196 104 D C 0.781 177.073 176.300 -0.013 0.000 0.986 104 D CA 1.731 55.719 54.000 -0.020 0.000 0.829 104 D CB 0.386 41.173 40.800 -0.021 0.000 0.983 104 D HN 0.390 nan 8.370 nan 0.000 0.453 105 R N -0.884 119.589 120.500 -0.046 0.000 2.673 105 R HA 0.722 5.063 4.340 0.003 0.000 0.281 105 R C -1.750 174.461 176.300 -0.147 0.000 0.991 105 R CA -0.703 55.358 56.100 -0.066 0.000 0.896 105 R CB 2.056 32.314 30.300 -0.070 0.000 1.201 105 R HN 0.076 nan 8.270 nan 0.000 0.457 106 A N 2.088 124.796 122.820 -0.187 0.000 2.454 106 A HA 0.515 4.837 4.320 0.003 0.000 0.302 106 A C -1.413 176.018 177.584 -0.256 0.000 1.079 106 A CA -0.760 51.124 52.037 -0.254 0.000 0.731 106 A CB 1.141 19.998 19.000 -0.237 0.000 1.299 106 A HN 0.729 nan 8.150 nan 0.000 0.413 107 H N 1.148 120.165 119.070 -0.089 0.000 2.690 107 H HA 0.387 4.944 4.556 0.003 0.000 0.314 107 H C -0.643 174.605 175.328 -0.132 0.000 1.069 107 H CA 0.021 56.020 56.048 -0.081 0.000 1.436 107 H CB 0.654 30.384 29.762 -0.055 0.000 1.462 107 H HN 0.417 nan 8.280 nan 0.000 0.511 108 L N 3.766 124.989 121.223 0.000 0.000 2.282 108 L HA 0.309 4.651 4.340 0.003 0.000 0.288 108 L C -0.089 176.762 176.870 -0.032 0.000 1.033 108 L CA -0.880 53.908 54.840 -0.087 0.000 0.807 108 L CB 1.581 43.537 42.059 -0.172 0.000 1.209 108 L HN 0.219 nan 8.230 nan 0.000 0.423 109 V N 2.395 122.256 119.914 -0.088 0.000 2.334 109 V HA 0.548 4.670 4.120 0.003 0.000 0.281 109 V C 0.453 176.518 176.094 -0.049 0.000 1.016 109 V CA -0.371 61.901 62.300 -0.047 0.000 0.832 109 V CB 1.458 33.212 31.823 -0.117 0.000 0.999 109 V HN 0.883 nan 8.190 nan 0.000 0.439 110 G N 3.346 112.163 108.800 0.028 0.000 2.814 110 G HA2 0.283 4.245 3.960 0.003 0.000 0.300 110 G HA3 0.283 4.245 3.960 0.003 0.000 0.300 110 G C -0.370 174.578 174.900 0.079 0.000 1.406 110 G CA -0.632 44.500 45.100 0.053 0.000 1.041 110 G HN 0.605 nan 8.290 nan 0.000 0.532 111 N N 2.576 121.363 118.700 0.146 0.000 2.434 111 N HA 0.114 4.855 4.740 0.003 0.000 0.268 111 N C 1.283 176.868 175.510 0.126 0.000 1.256 111 N CA 1.407 54.497 53.050 0.067 0.000 0.914 111 N CB 0.786 39.275 38.487 0.004 0.000 1.088 111 N HN 0.685 nan 8.380 nan 0.000 0.478 112 S N 3.937 119.732 115.700 0.158 0.000 4.158 112 S HA -0.408 4.064 4.470 0.003 0.000 0.538 112 S C 1.357 176.113 174.600 0.260 0.000 1.845 112 S CA 2.236 60.623 58.200 0.311 0.000 4.227 112 S CB -1.687 61.858 63.200 0.575 0.000 0.452 112 S HN 0.805 nan 8.310 nan 0.000 0.455 113 M N 1.750 121.508 119.600 0.262 0.000 2.156 113 M HA 0.142 4.624 4.480 0.003 0.000 0.264 113 M C 2.162 178.488 176.300 0.043 0.000 1.067 113 M CA 2.404 57.833 55.300 0.214 0.000 1.131 113 M CB -1.070 31.660 32.600 0.217 0.000 1.368 113 M HN 0.676 nan 8.290 nan 0.000 0.416 114 G N -0.182 108.611 108.800 -0.012 0.000 2.556 114 G HA2 -0.280 3.682 3.960 0.003 0.000 0.220 114 G HA3 -0.280 3.682 3.960 0.003 0.000 0.220 114 G C 1.393 176.304 174.900 0.019 0.000 1.156 114 G CA 1.118 46.202 45.100 -0.026 0.000 0.766 114 G HN 0.629 nan 8.290 nan 0.000 0.583 115 G N 0.491 109.326 108.800 0.059 0.000 2.448 115 G HA2 0.193 4.155 3.960 0.003 0.000 0.218 115 G HA3 0.193 4.155 3.960 0.003 0.000 0.218 115 G C 1.955 176.898 174.900 0.072 0.000 1.135 115 G CA 1.306 46.439 45.100 0.055 0.000 0.784 115 G HN 0.680 nan 8.290 nan 0.000 0.543 116 A N 0.678 123.553 122.820 0.092 0.000 1.898 116 A HA 0.020 4.342 4.320 0.003 0.000 0.216 116 A C 2.533 180.128 177.584 0.018 0.000 1.181 116 A CA 2.323 54.414 52.037 0.090 0.000 0.620 116 A CB -0.900 18.183 19.000 0.138 0.000 0.819 116 A HN 0.261 nan 8.150 nan 0.000 0.442 117 T N 0.615 115.162 114.554 -0.012 0.000 2.684 117 T HA -0.077 4.275 4.350 0.003 0.000 0.267 117 T C 2.195 176.929 174.700 0.056 0.000 1.036 117 T CA 1.749 63.844 62.100 -0.007 0.000 1.148 117 T CB -0.513 68.337 68.868 -0.031 0.000 0.863 117 T HN 0.586 nan 8.240 nan 0.000 0.436 118 A N 0.748 123.593 122.820 0.042 0.000 1.969 118 A HA 0.092 4.414 4.320 0.003 0.000 0.218 118 A C 2.295 179.935 177.584 0.095 0.000 1.169 118 A CA 1.033 53.098 52.037 0.047 0.000 0.635 118 A CB -0.724 18.282 19.000 0.009 0.000 0.810 118 A HN 0.467 nan 8.150 nan 0.000 0.445 119 L N -0.652 120.619 121.223 0.080 0.000 2.131 119 L HA -0.108 4.234 4.340 0.003 0.000 0.206 119 L C 2.407 179.317 176.870 0.068 0.000 1.087 119 L CA 0.745 55.632 54.840 0.080 0.000 0.767 119 L CB -0.414 41.688 42.059 0.072 0.000 0.917 119 L HN 0.412 nan 8.230 nan 0.000 0.441 120 N N 0.013 118.741 118.700 0.047 0.000 2.084 120 N HA -0.227 4.515 4.740 0.003 0.000 0.190 120 N C 1.889 177.374 175.510 -0.042 0.000 1.030 120 N CA 1.471 54.512 53.050 -0.016 0.000 0.849 120 N CB -0.256 38.205 38.487 -0.043 0.000 1.012 120 N HN 0.208 nan 8.380 nan 0.000 0.423 121 F N 1.836 121.739 119.950 -0.078 0.000 2.147 121 F HA -0.261 4.268 4.527 0.003 0.000 0.301 121 F C 2.254 178.029 175.800 -0.042 0.000 1.084 121 F CA 1.475 59.459 58.000 -0.027 0.000 1.268 121 F CB 0.041 39.083 39.000 0.070 0.000 1.009 121 F HN 0.036 nan 8.300 nan 0.000 0.486 122 A N -0.388 122.597 122.820 0.276 0.000 2.067 122 A HA -0.000 4.321 4.320 0.003 0.000 0.217 122 A C 2.094 179.716 177.584 0.063 0.000 1.156 122 A CA 0.882 53.045 52.037 0.211 0.000 0.683 122 A CB -0.695 18.399 19.000 0.156 0.000 0.808 122 A HN 0.485 nan 8.150 nan 0.000 0.455 123 L N -0.868 120.340 121.223 -0.025 0.000 2.131 123 L HA -0.052 4.290 4.340 0.003 0.000 0.206 123 L C 2.325 179.085 176.870 -0.183 0.000 1.087 123 L CA 0.940 55.733 54.840 -0.078 0.000 0.767 123 L CB -0.104 41.910 42.059 -0.076 0.000 0.917 123 L HN 0.304 nan 8.230 nan 0.000 0.441 124 E N -1.025 118.927 120.200 -0.413 0.000 2.201 124 E HA 0.015 4.366 4.350 0.003 0.000 0.193 124 E C 0.154 176.367 176.600 -0.646 0.000 0.957 124 E CA 0.719 56.695 56.400 -0.707 0.000 0.858 124 E CB 0.221 29.122 29.700 -1.332 0.000 0.816 124 E HN 0.475 nan 8.360 nan 0.000 0.475 125 Y N 0.719 120.885 120.300 -0.223 0.000 2.635 125 Y HA 0.262 4.813 4.550 0.003 0.000 0.373 125 Y C -1.694 174.209 175.900 0.005 0.000 1.000 125 Y CA -2.127 55.821 58.100 -0.253 0.000 1.219 125 Y CB 0.954 38.920 38.460 -0.823 0.000 1.294 125 Y HN 0.005 nan 8.280 nan 0.000 0.612 126 P HA -0.111 nan 4.420 nan 0.000 0.222 126 P C -0.024 177.358 177.300 0.138 0.000 1.147 126 P CA 1.477 64.649 63.100 0.120 0.000 0.790 126 P CB 0.241 31.979 31.700 0.064 0.000 0.780 127 D N -1.921 118.561 120.400 0.137 0.000 2.369 127 D HA 0.063 4.705 4.640 0.003 0.000 0.211 127 D C 1.475 177.857 176.300 0.136 0.000 1.077 127 D CA 0.025 54.090 54.000 0.110 0.000 0.842 127 D CB -0.027 40.817 40.800 0.073 0.000 0.947 127 D HN -0.012 nan 8.370 nan 0.000 0.509 128 R N 0.236 120.880 120.500 0.240 0.000 2.397 128 R HA 0.337 4.679 4.340 0.003 0.000 0.241 128 R C 0.100 176.562 176.300 0.270 0.000 0.914 128 R CA -0.171 56.104 56.100 0.291 0.000 1.071 128 R CB 0.940 31.472 30.300 0.387 0.000 1.116 128 R HN 0.284 nan 8.270 nan 0.000 0.524 129 I N 0.362 121.074 120.570 0.238 0.000 2.404 129 I HA 0.328 4.499 4.170 0.003 0.000 0.293 129 I C 0.789 176.947 176.117 0.069 0.000 0.992 129 I CA -0.494 60.854 61.300 0.080 0.000 1.149 129 I CB 1.838 39.907 38.000 0.114 0.000 1.315 129 I HN 0.091 nan 8.210 nan 0.000 0.446 130 G N 6.707 115.528 108.800 0.036 0.000 2.679 130 G HA2 0.079 4.040 3.960 0.003 0.000 0.185 130 G HA3 0.079 4.040 3.960 0.003 0.000 0.185 130 G C -0.186 174.862 174.900 0.248 0.000 1.656 130 G CA -0.009 45.181 45.100 0.151 0.000 0.892 130 G HN 0.561 nan 8.290 nan 0.000 0.389 131 K N -0.216 120.424 120.400 0.399 0.000 2.159 131 K HA 0.479 4.801 4.320 0.003 0.000 0.266 131 K C -1.232 175.507 176.600 0.233 0.000 0.975 131 K CA -0.709 55.691 56.287 0.189 0.000 0.865 131 K CB 2.184 34.647 32.500 -0.063 0.000 1.087 131 K HN 0.154 nan 8.250 nan 0.000 0.446 132 L N 4.986 126.355 121.223 0.242 0.000 2.282 132 L HA 0.325 4.667 4.340 0.003 0.000 0.287 132 L C -1.256 175.712 176.870 0.162 0.000 1.075 132 L CA -0.227 54.718 54.840 0.176 0.000 0.839 132 L CB 0.023 42.167 42.059 0.142 0.000 1.219 132 L HN 0.469 nan 8.230 nan 0.000 0.434 133 I N 6.280 126.921 120.570 0.119 0.000 2.297 133 I HA 0.274 4.445 4.170 0.003 0.000 0.291 133 I C -0.395 175.731 176.117 0.015 0.000 1.033 133 I CA 0.055 61.380 61.300 0.041 0.000 1.253 133 I CB 0.816 38.864 38.000 0.079 0.000 1.396 133 I HN 0.400 nan 8.210 nan 0.000 0.476 134 L N 6.803 128.010 121.223 -0.026 0.000 2.272 134 L HA 0.527 4.868 4.340 0.003 0.000 0.289 134 L C -0.120 176.699 176.870 -0.085 0.000 1.032 134 L CA -0.293 54.533 54.840 -0.022 0.000 0.810 134 L CB 1.097 43.166 42.059 0.018 0.000 1.205 134 L HN 0.531 nan 8.230 nan 0.000 0.422 135 M N 3.622 123.162 119.600 -0.100 0.000 2.023 135 M HA 0.324 4.805 4.480 0.003 0.000 0.325 135 M C 0.632 176.652 176.300 -0.467 0.000 0.963 135 M CA -0.421 54.753 55.300 -0.210 0.000 0.928 135 M CB 0.552 33.098 32.600 -0.090 0.000 1.429 135 M HN 0.773 nan 8.290 nan 0.000 0.404 136 G N 6.336 114.565 108.800 -0.952 0.000 2.395 136 G HA2 -0.179 3.782 3.960 0.003 0.000 0.300 136 G HA3 -0.179 3.782 3.960 0.003 0.000 0.300 136 G C -2.637 171.930 174.900 -0.554 0.000 0.998 136 G CA -0.526 43.677 45.100 -1.494 0.000 1.046 136 G HN 0.489 nan 8.290 nan 0.000 0.513 137 P HA 0.382 nan 4.420 nan 0.000 0.275 137 P C 0.997 178.395 177.300 0.164 0.000 1.227 137 P CA 0.639 63.746 63.100 0.012 0.000 0.781 137 P CB 0.891 32.623 31.700 0.053 0.000 0.906 138 G N 0.835 109.774 108.800 0.232 0.000 2.651 138 G HA2 0.393 4.354 3.960 0.003 0.000 0.260 138 G HA3 0.393 4.354 3.960 0.003 0.000 0.260 138 G C 0.907 175.993 174.900 0.311 0.000 1.216 138 G CA 0.054 45.316 45.100 0.271 0.000 0.913 138 G HN 0.765 nan 8.290 nan 0.000 0.535 139 G N -0.938 108.028 108.800 0.276 0.000 2.454 139 G HA2 -0.280 3.681 3.960 0.003 0.000 0.225 139 G HA3 -0.280 3.681 3.960 0.003 0.000 0.225 139 G C 1.118 176.108 174.900 0.150 0.000 1.138 139 G CA 0.408 45.675 45.100 0.279 0.000 0.667 139 G HN 0.974 nan 8.290 nan 0.000 0.512 140 L N 2.811 124.093 121.223 0.098 0.000 3.668 140 L HA 0.381 4.723 4.340 0.003 0.000 0.273 140 L C 1.754 178.556 176.870 -0.113 0.000 1.205 140 L CA 1.282 56.070 54.840 -0.087 0.000 0.924 140 L CB -1.226 40.618 42.059 -0.359 0.000 1.297 140 L HN 1.570 nan 8.230 nan 0.000 0.418 141 G N -0.450 108.374 108.800 0.041 0.000 2.698 141 G HA2 -0.186 3.775 3.960 0.003 0.000 0.225 141 G HA3 -0.186 3.775 3.960 0.003 0.000 0.225 141 G C -2.775 172.233 174.900 0.179 0.000 1.345 141 G CA -0.656 44.486 45.100 0.070 0.000 0.871 141 G HN 0.145 nan 8.290 nan 0.000 0.540 142 P HA 0.450 nan 4.420 nan 0.000 0.279 142 P C 0.173 177.573 177.300 0.166 0.000 1.239 142 P CA 0.307 63.470 63.100 0.105 0.000 0.789 142 P CB 1.620 33.340 31.700 0.033 0.000 0.933 143 S N 2.278 117.985 115.700 0.010 0.000 2.593 143 S HA 0.174 4.646 4.470 0.003 0.000 0.269 143 S C 1.300 175.858 174.600 -0.069 0.000 1.334 143 S CA -0.461 57.689 58.200 -0.083 0.000 1.015 143 S CB -0.077 63.025 63.200 -0.164 0.000 0.912 143 S HN 0.279 nan 8.310 nan 0.000 0.541 144 M N 2.982 122.518 119.600 -0.106 0.000 2.561 144 M HA 0.252 4.734 4.480 0.003 0.000 0.238 144 M C -0.057 175.830 176.300 -0.688 0.000 1.131 144 M CA 0.869 55.963 55.300 -0.344 0.000 1.046 144 M CB -0.904 31.483 32.600 -0.354 0.000 1.532 144 M HN 0.797 nan 8.290 nan 0.000 0.497 145 F N -1.200 118.713 119.950 -0.062 0.000 2.665 145 F HA 0.360 4.888 4.527 0.003 0.000 0.328 145 F C 0.958 176.725 175.800 -0.056 0.000 0.848 145 F CA -0.494 57.472 58.000 -0.057 0.000 1.071 145 F CB 0.079 39.040 39.000 -0.065 0.000 0.906 145 F HN -0.139 nan 8.300 nan 0.000 0.654 146 A N 2.153 125.028 122.820 0.092 0.000 2.320 146 A HA 0.564 4.886 4.320 0.003 0.000 0.287 146 A C -2.432 175.154 177.584 0.002 0.000 1.181 146 A CA -1.348 50.708 52.037 0.033 0.000 0.831 146 A CB -0.504 18.492 19.000 -0.007 0.000 1.102 146 A HN -0.095 nan 8.150 nan 0.000 0.513 147 P HA 0.247 nan 4.420 nan 0.000 0.265 147 P C -0.546 176.752 177.300 -0.004 0.000 1.193 147 P CA 0.624 63.724 63.100 -0.000 0.000 0.765 147 P CB 0.377 32.082 31.700 0.008 0.000 0.823 148 M N 3.466 123.060 119.600 -0.010 0.000 2.530 148 M HA 0.404 4.885 4.480 0.003 0.000 0.307 148 M C -2.066 174.230 176.300 -0.006 0.000 1.161 148 M CA -1.993 53.301 55.300 -0.011 0.000 0.903 148 M CB 1.719 34.307 32.600 -0.021 0.000 1.711 148 M HN 0.265 nan 8.290 nan 0.000 0.451 149 P HA 0.170 nan 4.420 nan 0.000 0.267 149 P C -1.019 176.296 177.300 0.025 0.000 1.205 149 P CA 0.237 63.351 63.100 0.023 0.000 0.765 149 P CB 0.511 32.253 31.700 0.069 0.000 0.828 150 M N 1.044 120.647 119.600 0.005 0.000 2.198 150 M HA 0.014 4.496 4.480 0.003 0.000 0.315 150 M C 1.902 178.241 176.300 0.065 0.000 1.134 150 M CA 0.068 55.379 55.300 0.018 0.000 1.171 150 M CB 0.343 32.935 32.600 -0.014 0.000 1.413 150 M HN 0.534 nan 8.290 nan 0.000 0.467 151 E N 1.471 121.718 120.200 0.078 0.000 2.086 151 E HA -0.246 4.106 4.350 0.003 0.000 0.205 151 E C 1.687 178.382 176.600 0.158 0.000 1.027 151 E CA 2.104 58.565 56.400 0.101 0.000 0.830 151 E CB -0.212 29.543 29.700 0.092 0.000 0.751 151 E HN 0.994 nan 8.360 nan 0.000 0.456 152 G N 1.090 110.036 108.800 0.243 0.000 2.422 152 G HA2 -0.221 3.741 3.960 0.003 0.000 0.218 152 G HA3 -0.221 3.741 3.960 0.003 0.000 0.218 152 G C 1.525 176.701 174.900 0.460 0.000 1.146 152 G CA 0.857 46.239 45.100 0.471 0.000 0.769 152 G HN 0.211 nan 8.290 nan 0.000 0.547 153 I N 1.195 121.913 120.570 0.248 0.000 2.163 153 I HA -0.180 3.992 4.170 0.003 0.000 0.243 153 I C 2.589 178.866 176.117 0.266 0.000 1.085 153 I CA 1.442 62.847 61.300 0.175 0.000 1.347 153 I CB -1.007 37.023 38.000 0.050 0.000 1.044 153 I HN 0.264 nan 8.210 nan 0.000 0.408 154 K N 0.699 121.235 120.400 0.226 0.000 2.057 154 K HA -0.100 4.221 4.320 0.003 0.000 0.207 154 K C 2.201 178.918 176.600 0.194 0.000 1.049 154 K CA 1.020 57.438 56.287 0.219 0.000 0.931 154 K CB -0.222 32.359 32.500 0.135 0.000 0.714 154 K HN 0.295 nan 8.250 nan 0.000 0.440 155 L N 0.763 122.075 121.223 0.148 0.000 2.201 155 L HA -0.152 4.190 4.340 0.003 0.000 0.212 155 L C 2.340 179.253 176.870 0.070 0.000 1.105 155 L CA 0.572 55.456 54.840 0.072 0.000 0.775 155 L CB -0.178 41.875 42.059 -0.011 0.000 0.913 155 L HN 0.181 nan 8.230 nan 0.000 0.440 156 L N -1.473 119.834 121.223 0.140 0.000 2.131 156 L HA -0.104 4.238 4.340 0.003 0.000 0.206 156 L C 2.134 179.113 176.870 0.182 0.000 1.087 156 L CA 1.392 56.297 54.840 0.107 0.000 0.767 156 L CB -0.174 41.983 42.059 0.163 0.000 0.917 156 L HN 0.012 nan 8.230 nan 0.000 0.441 157 F N -0.490 119.631 119.950 0.286 0.000 2.293 157 F HA -0.136 4.392 4.527 0.003 0.000 0.297 157 F C 2.495 178.425 175.800 0.216 0.000 1.089 157 F CA 0.896 59.072 58.000 0.293 0.000 1.377 157 F CB -0.100 39.019 39.000 0.198 0.000 1.051 157 F HN -0.031 nan 8.300 nan 0.000 0.511 158 K N 0.604 121.189 120.400 0.309 0.000 1.991 158 K HA -0.241 4.081 4.320 0.003 0.000 0.212 158 K C 2.098 178.790 176.600 0.153 0.000 1.049 158 K CA 1.582 57.979 56.287 0.184 0.000 0.932 158 K CB -0.573 31.990 32.500 0.104 0.000 0.717 158 K HN 0.164 nan 8.250 nan 0.000 0.441 159 L N 0.730 122.008 121.223 0.091 0.000 2.127 159 L HA -0.189 4.152 4.340 0.003 0.000 0.211 159 L C 1.990 178.894 176.870 0.057 0.000 1.089 159 L CA 1.649 56.501 54.840 0.020 0.000 0.757 159 L CB -0.535 41.465 42.059 -0.099 0.000 0.899 159 L HN 0.267 nan 8.230 nan 0.000 0.434 160 Y N -1.198 119.183 120.300 0.135 0.000 2.163 160 Y HA -0.212 4.340 4.550 0.003 0.000 0.288 160 Y C 2.462 178.471 175.900 0.181 0.000 1.136 160 Y CA 1.577 59.781 58.100 0.172 0.000 1.147 160 Y CB -0.467 38.156 38.460 0.271 0.000 0.987 160 Y HN 0.269 nan 8.280 nan 0.000 0.509 161 A N -0.332 122.697 122.820 0.347 0.000 1.873 161 A HA -0.164 4.158 4.320 0.003 0.000 0.215 161 A C 1.058 178.740 177.584 0.163 0.000 1.186 161 A CA 1.404 53.583 52.037 0.237 0.000 0.616 161 A CB -0.290 18.834 19.000 0.207 0.000 0.823 161 A HN 0.392 nan 8.150 nan 0.000 0.442 162 E N 0.477 120.760 120.200 0.139 0.000 2.683 162 E HA 0.310 4.662 4.350 0.003 0.000 0.224 162 E C -2.868 173.793 176.600 0.101 0.000 1.046 162 E CA -2.338 54.126 56.400 0.107 0.000 0.811 162 E CB 0.932 30.682 29.700 0.082 0.000 1.296 162 E HN 0.175 nan 8.360 nan 0.000 0.421 163 P HA 0.039 nan 4.420 nan 0.000 0.271 163 P C -0.939 176.481 177.300 0.200 0.000 1.233 163 P CA 0.121 63.312 63.100 0.151 0.000 0.764 163 P CB 1.033 32.836 31.700 0.172 0.000 0.825 164 S N 2.255 118.025 115.700 0.117 0.000 2.685 164 S HA 0.332 4.804 4.470 0.003 0.000 0.282 164 S C 0.286 174.709 174.600 -0.295 0.000 1.159 164 S CA -0.556 57.666 58.200 0.035 0.000 0.833 164 S CB 0.752 63.959 63.200 0.011 0.000 1.151 164 S HN 0.324 nan 8.310 nan 0.000 0.485 165 Y N 0.535 120.373 120.300 -0.770 0.000 2.337 165 Y HA 0.125 4.677 4.550 0.002 0.000 0.293 165 Y C 2.370 177.962 175.900 -0.513 0.000 1.123 165 Y CA 1.948 59.419 58.100 -1.048 0.000 1.201 165 Y CB -0.030 37.703 38.460 -1.212 0.000 1.011 165 Y HN 0.901 nan 8.280 nan 0.000 0.545 166 E N -0.691 119.350 120.200 -0.264 0.000 2.106 166 E HA -0.152 4.199 4.350 0.003 0.000 0.192 166 E C 1.453 177.907 176.600 -0.244 0.000 0.984 166 E CA 1.632 57.899 56.400 -0.222 0.000 0.806 166 E CB -0.044 29.596 29.700 -0.101 0.000 0.750 166 E HN 0.394 nan 8.360 nan 0.000 0.458 167 T N 1.155 115.586 114.554 -0.206 0.000 3.113 167 T HA -0.031 4.320 4.350 0.003 0.000 0.256 167 T C 1.497 176.058 174.700 -0.232 0.000 1.131 167 T CA 0.363 62.361 62.100 -0.171 0.000 1.074 167 T CB 0.058 68.870 68.868 -0.094 0.000 0.944 167 T HN 0.128 nan 8.240 nan 0.000 0.516 168 L N 0.319 121.350 121.223 -0.320 0.000 2.253 168 L HA 0.440 4.782 4.340 0.003 0.000 0.205 168 L C 2.054 178.697 176.870 -0.378 0.000 1.078 168 L CA 1.476 56.119 54.840 -0.328 0.000 0.805 168 L CB -0.246 41.611 42.059 -0.337 0.000 0.963 168 L HN -0.111 nan 8.230 nan 0.000 0.459 169 K N -0.595 119.538 120.400 -0.444 0.000 2.001 169 K HA -0.167 4.154 4.320 0.003 0.000 0.208 169 K C 2.161 178.584 176.600 -0.296 0.000 1.048 169 K CA 1.625 57.676 56.287 -0.392 0.000 0.932 169 K CB -0.157 32.073 32.500 -0.450 0.000 0.715 169 K HN 0.418 nan 8.250 nan 0.000 0.437 170 Q N 0.166 119.809 119.800 -0.262 0.000 2.142 170 Q HA -0.291 4.050 4.340 0.003 0.000 0.213 170 Q C 2.122 177.971 176.000 -0.251 0.000 1.004 170 Q CA 2.488 58.167 55.803 -0.207 0.000 0.883 170 Q CB -0.154 28.483 28.738 -0.169 0.000 0.939 170 Q HN 0.429 nan 8.270 nan 0.000 0.413 171 M N -0.395 118.999 119.600 -0.343 0.000 2.175 171 M HA -0.170 4.312 4.480 0.003 0.000 0.264 171 M C 1.426 177.262 176.300 -0.772 0.000 1.063 171 M CA 1.152 56.121 55.300 -0.551 0.000 1.119 171 M CB 0.172 32.400 32.600 -0.620 0.000 1.377 171 M HN 0.194 nan 8.290 nan 0.000 0.415 172 L N 0.314 121.218 121.223 -0.532 0.000 2.240 172 L HA -0.055 4.286 4.340 0.003 0.000 0.211 172 L C 2.291 179.022 176.870 -0.231 0.000 1.106 172 L CA 1.528 56.121 54.840 -0.411 0.000 0.793 172 L CB -0.873 41.048 42.059 -0.230 0.000 0.927 172 L HN 0.364 nan 8.230 nan 0.000 0.446 173 Q N -1.279 118.401 119.800 -0.201 0.000 2.119 173 Q HA -0.120 4.221 4.340 0.003 0.000 0.201 173 Q C 2.162 178.121 176.000 -0.069 0.000 0.972 173 Q CA 1.199 56.933 55.803 -0.115 0.000 0.847 173 Q CB -0.040 28.627 28.738 -0.118 0.000 0.903 173 Q HN 0.318 nan 8.270 nan 0.000 0.433 174 V N 0.114 119.983 119.914 -0.075 0.000 2.809 174 V HA -0.173 3.948 4.120 0.003 0.000 0.256 174 V C 1.462 177.664 176.094 0.181 0.000 1.080 174 V CA 1.211 63.536 62.300 0.041 0.000 1.102 174 V CB -0.413 31.441 31.823 0.050 0.000 0.705 174 V HN 0.287 nan 8.190 nan 0.000 0.475 175 F N -0.395 119.366 119.950 -0.313 0.000 2.416 175 F HA 0.244 4.773 4.527 0.002 0.000 0.296 175 F C 1.081 176.656 175.800 -0.374 0.000 1.099 175 F CA -0.040 57.632 58.000 -0.546 0.000 1.427 175 F CB -0.162 38.191 39.000 -1.078 0.000 1.079 175 F HN 0.029 nan 8.300 nan 0.000 0.536 176 L N -1.325 119.898 121.223 -0.000 0.000 2.325 176 L HA 0.130 4.471 4.340 0.003 0.000 0.279 176 L C 1.261 178.209 176.870 0.129 0.000 1.054 176 L CA -0.726 54.174 54.840 0.099 0.000 0.804 176 L CB 0.913 43.044 42.059 0.120 0.000 1.200 176 L HN -0.012 nan 8.230 nan 0.000 0.436 177 Y N 1.791 122.146 120.300 0.091 0.000 2.089 177 Y HA -0.196 4.356 4.550 0.002 0.000 0.282 177 Y C 1.175 177.124 175.900 0.082 0.000 1.139 177 Y CA 1.450 59.605 58.100 0.091 0.000 1.123 177 Y CB 0.179 38.714 38.460 0.124 0.000 0.980 177 Y HN 0.651 nan 8.280 nan 0.000 0.493 178 D N 0.338 120.823 120.400 0.140 0.000 2.428 178 D HA 0.071 4.712 4.640 0.003 0.000 0.221 178 D C 0.404 176.734 176.300 0.050 0.000 1.123 178 D CA -0.287 53.727 54.000 0.023 0.000 0.869 178 D CB 0.783 41.669 40.800 0.143 0.000 1.032 178 D HN 0.624 nan 8.370 nan 0.000 0.506 179 Q N 1.500 121.290 119.800 -0.015 0.000 2.432 179 Q HA -0.038 4.304 4.340 0.003 0.000 0.205 179 Q C 1.074 177.088 176.000 0.024 0.000 0.945 179 Q CA 0.359 56.165 55.803 0.006 0.000 0.924 179 Q CB -0.067 28.648 28.738 -0.039 0.000 1.016 179 Q HN 0.317 nan 8.270 nan 0.000 0.503 180 S N -0.012 115.704 115.700 0.027 0.000 2.851 180 S HA 0.139 4.610 4.470 0.003 0.000 0.227 180 S C 1.194 175.843 174.600 0.082 0.000 0.958 180 S CA -0.159 58.065 58.200 0.040 0.000 0.990 180 S CB -0.227 62.988 63.200 0.025 0.000 0.790 180 S HN 0.441 nan 8.310 nan 0.000 0.509 181 L N 0.110 121.412 121.223 0.132 0.000 2.556 181 L HA 0.447 4.789 4.340 0.003 0.000 0.226 181 L C 0.682 177.750 176.870 0.330 0.000 1.089 181 L CA -0.221 54.752 54.840 0.221 0.000 0.864 181 L CB -0.079 42.152 42.059 0.287 0.000 1.067 181 L HN 0.326 nan 8.230 nan 0.000 0.477 182 I N 1.359 122.048 120.570 0.199 0.000 2.996 182 I HA -0.152 4.019 4.170 0.003 0.000 0.310 182 I C 0.891 177.109 176.117 0.168 0.000 1.225 182 I CA 0.779 62.153 61.300 0.123 0.000 1.442 182 I CB 0.465 38.474 38.000 0.014 0.000 1.334 182 I HN 0.249 nan 8.210 nan 0.000 0.550 183 T N 2.337 117.017 114.554 0.210 0.000 2.927 183 T HA 0.364 4.716 4.350 0.003 0.000 0.286 183 T C 0.767 175.547 174.700 0.133 0.000 1.040 183 T CA -0.898 61.321 62.100 0.198 0.000 1.010 183 T CB 1.836 70.880 68.868 0.293 0.000 1.177 183 T HN 0.458 nan 8.240 nan 0.000 0.546 184 E N 0.439 120.711 120.200 0.119 0.000 2.072 184 E HA -0.091 4.261 4.350 0.003 0.000 0.190 184 E C 1.858 178.518 176.600 0.099 0.000 0.982 184 E CA 0.955 57.416 56.400 0.101 0.000 0.803 184 E CB -0.299 29.454 29.700 0.089 0.000 0.755 184 E HN 0.885 nan 8.360 nan 0.000 0.453 185 E N 0.688 120.948 120.200 0.101 0.000 2.048 185 E HA -0.238 4.114 4.350 0.003 0.000 0.202 185 E C 2.186 178.819 176.600 0.055 0.000 1.021 185 E CA 1.295 57.727 56.400 0.053 0.000 0.825 185 E CB -0.116 29.593 29.700 0.015 0.000 0.756 185 E HN 0.069 nan 8.360 nan 0.000 0.454 186 L N 0.979 122.281 121.223 0.132 0.000 1.955 186 L HA -0.206 4.135 4.340 0.003 0.000 0.213 186 L C 2.371 179.248 176.870 0.011 0.000 1.072 186 L CA 1.708 56.584 54.840 0.060 0.000 0.755 186 L CB -0.761 41.265 42.059 -0.055 0.000 0.888 186 L HN 0.288 nan 8.230 nan 0.000 0.432 187 L N -1.039 120.197 121.223 0.021 0.000 1.978 187 L HA -0.333 4.008 4.340 0.003 0.000 0.218 187 L C 2.706 179.655 176.870 0.132 0.000 1.075 187 L CA 1.917 56.770 54.840 0.022 0.000 0.767 187 L CB -0.343 41.721 42.059 0.007 0.000 0.890 187 L HN 0.457 nan 8.230 nan 0.000 0.434 188 Q N -0.474 119.426 119.800 0.167 0.000 2.079 188 Q HA -0.098 4.244 4.340 0.003 0.000 0.200 188 Q C 1.960 178.065 176.000 0.175 0.000 0.974 188 Q CA 1.575 57.517 55.803 0.233 0.000 0.840 188 Q CB -0.700 28.142 28.738 0.173 0.000 0.898 188 Q HN 0.562 nan 8.270 nan 0.000 0.430 189 G N 0.653 109.513 108.800 0.100 0.000 2.513 189 G HA2 -0.312 3.649 3.960 0.003 0.000 0.219 189 G HA3 -0.312 3.649 3.960 0.003 0.000 0.219 189 G C 1.406 176.352 174.900 0.075 0.000 1.160 189 G CA 0.925 46.065 45.100 0.068 0.000 0.767 189 G HN 0.225 nan 8.290 nan 0.000 0.571 190 R N -0.688 119.868 120.500 0.093 0.000 2.073 190 R HA -0.043 4.298 4.340 0.003 0.000 0.229 190 R C 2.269 178.686 176.300 0.195 0.000 1.120 190 R CA 0.842 57.001 56.100 0.098 0.000 0.967 190 R CB -1.028 29.311 30.300 0.065 0.000 0.862 190 R HN 0.684 nan 8.270 nan 0.000 0.436 191 W N 2.399 123.709 121.300 0.018 0.000 2.336 191 W HA -0.244 4.417 4.660 0.002 0.000 0.277 191 W C 0.702 177.242 176.519 0.034 0.000 1.211 191 W CA 1.241 58.621 57.345 0.058 0.000 1.187 191 W CB 0.254 29.812 29.460 0.163 0.000 1.132 191 W HN 0.273 nan 8.180 nan 0.000 0.562 192 E N -0.608 119.551 120.200 -0.069 0.000 2.251 192 E HA 0.002 4.353 4.350 0.003 0.000 0.194 192 E C 2.244 178.757 176.600 -0.144 0.000 0.964 192 E CA 0.566 56.846 56.400 -0.200 0.000 0.868 192 E CB -0.274 29.368 29.700 -0.097 0.000 0.828 192 E HN 0.142 nan 8.360 nan 0.000 0.481 193 A N 0.891 123.679 122.820 -0.054 0.000 2.119 193 A HA -0.064 4.258 4.320 0.003 0.000 0.217 193 A C 1.988 179.558 177.584 -0.023 0.000 1.153 193 A CA 0.670 52.701 52.037 -0.010 0.000 0.692 193 A CB -0.360 18.663 19.000 0.038 0.000 0.799 193 A HN 0.117 nan 8.150 nan 0.000 0.458 194 I N -0.818 119.698 120.570 -0.089 0.000 2.188 194 I HA -0.248 3.923 4.170 0.003 0.000 0.237 194 I C 2.737 178.700 176.117 -0.257 0.000 1.073 194 I CA 1.161 62.383 61.300 -0.130 0.000 1.359 194 I CB -0.354 37.611 38.000 -0.058 0.000 1.083 194 I HN 0.370 nan 8.210 nan 0.000 0.412 195 Q N 0.442 119.944 119.800 -0.497 0.000 2.112 195 Q HA -0.266 4.075 4.340 0.003 0.000 0.206 195 Q C 2.117 177.970 176.000 -0.244 0.000 0.987 195 Q CA 1.719 57.246 55.803 -0.461 0.000 0.858 195 Q CB -0.261 28.112 28.738 -0.609 0.000 0.905 195 Q HN 0.440 nan 8.270 nan 0.000 0.420 196 R N -0.330 120.057 120.500 -0.189 0.000 2.317 196 R HA 0.030 4.372 4.340 0.003 0.000 0.208 196 R C 0.337 176.585 176.300 -0.088 0.000 0.914 196 R CA 0.344 56.370 56.100 -0.123 0.000 1.060 196 R CB 0.532 30.772 30.300 -0.101 0.000 1.015 196 R HN 0.084 nan 8.270 nan 0.000 0.498 197 Q N -1.029 118.727 119.800 -0.073 0.000 2.248 197 Q HA 0.142 4.484 4.340 0.003 0.000 0.324 197 Q C -2.033 173.899 176.000 -0.114 0.000 0.867 197 Q CA -1.142 54.605 55.803 -0.094 0.000 1.101 197 Q CB 1.335 30.179 28.738 0.177 0.000 1.328 197 Q HN -0.001 nan 8.270 nan 0.000 0.408 198 P HA -0.291 nan 4.420 nan 0.000 0.217 198 P C 0.992 178.274 177.300 -0.031 0.000 1.151 198 P CA 1.487 64.559 63.100 -0.046 0.000 0.849 198 P CB 0.298 31.965 31.700 -0.054 0.000 0.787 199 E N 0.451 120.581 120.200 -0.117 0.000 2.171 199 E HA -0.254 4.098 4.350 0.003 0.000 0.197 199 E C 1.732 178.327 176.600 -0.009 0.000 0.997 199 E CA 1.546 57.887 56.400 -0.099 0.000 0.810 199 E CB -1.561 28.031 29.700 -0.181 0.000 0.738 199 E HN 0.466 nan 8.360 nan 0.000 0.467 200 H N 0.163 119.264 119.070 0.051 0.000 2.357 200 H HA -0.034 4.523 4.556 0.002 0.000 0.301 200 H C 2.069 177.491 175.328 0.157 0.000 1.082 200 H CA 0.864 56.940 56.048 0.047 0.000 1.342 200 H CB 0.151 29.895 29.762 -0.030 0.000 1.389 200 H HN 0.031 nan 8.280 nan 0.000 0.511 201 L N 1.425 122.833 121.223 0.309 0.000 1.971 201 L HA -0.222 4.120 4.340 0.003 0.000 0.215 201 L C 2.267 179.376 176.870 0.399 0.000 1.072 201 L CA 1.687 56.795 54.840 0.447 0.000 0.758 201 L CB -1.070 41.146 42.059 0.261 0.000 0.889 201 L HN 0.211 nan 8.230 nan 0.000 0.433 202 K N -0.369 120.175 120.400 0.239 0.000 2.034 202 K HA -0.208 4.113 4.320 0.003 0.000 0.214 202 K C 1.895 178.595 176.600 0.167 0.000 1.051 202 K CA 1.673 58.067 56.287 0.177 0.000 0.931 202 K CB -0.249 32.317 32.500 0.109 0.000 0.715 202 K HN 0.432 nan 8.250 nan 0.000 0.446 203 N N 0.184 118.985 118.700 0.168 0.000 2.223 203 N HA -0.174 4.568 4.740 0.003 0.000 0.185 203 N C 1.753 177.349 175.510 0.143 0.000 1.016 203 N CA 0.968 54.106 53.050 0.147 0.000 0.863 203 N CB -0.274 38.311 38.487 0.165 0.000 0.983 203 N HN 0.138 nan 8.380 nan 0.000 0.429 204 F N 1.810 121.771 119.950 0.019 0.000 2.146 204 F HA -0.048 4.481 4.527 0.003 0.000 0.298 204 F C 2.186 177.956 175.800 -0.050 0.000 1.096 204 F CA 0.851 58.794 58.000 -0.095 0.000 1.275 204 F CB -0.267 38.496 39.000 -0.395 0.000 1.008 204 F HN -0.112 nan 8.300 nan 0.000 0.480 205 L N 0.073 121.345 121.223 0.081 0.000 1.994 205 L HA -0.260 4.082 4.340 0.003 0.000 0.208 205 L C 2.434 179.305 176.870 0.002 0.000 1.071 205 L CA 1.569 56.458 54.840 0.082 0.000 0.745 205 L CB -0.717 41.449 42.059 0.178 0.000 0.892 205 L HN 0.135 nan 8.230 nan 0.000 0.431 206 I N -0.890 119.695 120.570 0.025 0.000 2.185 206 I HA -0.374 3.797 4.170 0.003 0.000 0.246 206 I C 2.505 178.610 176.117 -0.020 0.000 1.088 206 I CA 1.443 62.749 61.300 0.010 0.000 1.347 206 I CB -0.416 37.602 38.000 0.031 0.000 1.041 206 I HN 0.234 nan 8.210 nan 0.000 0.415 207 S N 0.530 116.195 115.700 -0.059 0.000 2.387 207 S HA -0.047 4.425 4.470 0.003 0.000 0.226 207 S C 2.226 176.785 174.600 -0.068 0.000 1.026 207 S CA 1.129 59.289 58.200 -0.065 0.000 0.972 207 S CB -0.230 62.913 63.200 -0.095 0.000 0.814 207 S HN 0.554 nan 8.310 nan 0.000 0.477 208 A N 1.459 124.191 122.820 -0.148 0.000 2.015 208 A HA -0.093 4.229 4.320 0.003 0.000 0.219 208 A C 2.131 179.681 177.584 -0.058 0.000 1.163 208 A CA 0.874 52.864 52.037 -0.079 0.000 0.646 208 A CB -0.396 18.576 19.000 -0.047 0.000 0.806 208 A HN 0.378 nan 8.150 nan 0.000 0.448 209 Q N 0.257 120.025 119.800 -0.054 0.000 2.002 209 Q HA -0.213 4.129 4.340 0.003 0.000 0.204 209 Q C 1.950 177.940 176.000 -0.017 0.000 0.988 209 Q CA 1.970 57.750 55.803 -0.039 0.000 0.843 209 Q CB -0.377 28.347 28.738 -0.024 0.000 0.908 209 Q HN 0.713 nan 8.270 nan 0.000 0.420 210 K N 0.044 120.443 120.400 -0.002 0.000 2.148 210 K HA -0.010 4.312 4.320 0.003 0.000 0.204 210 K C 0.849 177.471 176.600 0.037 0.000 1.050 210 K CA 1.032 57.328 56.287 0.015 0.000 0.942 210 K CB 0.170 32.681 32.500 0.019 0.000 0.724 210 K HN 0.042 nan 8.250 nan 0.000 0.446 211 A N 2.292 125.149 122.820 0.061 0.000 3.218 211 A HA 0.255 4.577 4.320 0.003 0.000 0.321 211 A C -2.581 175.082 177.584 0.131 0.000 1.012 211 A CA -1.592 50.531 52.037 0.143 0.000 0.948 211 A CB -0.018 19.127 19.000 0.242 0.000 1.050 211 A HN -0.067 nan 8.150 nan 0.000 0.492 212 P HA -0.112 nan 4.420 nan 0.000 0.259 212 P C 1.100 178.312 177.300 -0.147 0.000 1.155 212 P CA 0.444 63.508 63.100 -0.059 0.000 0.759 212 P CB 0.455 32.123 31.700 -0.054 0.000 0.753 213 L N 2.505 123.518 121.223 -0.351 0.000 2.450 213 L HA -0.202 4.140 4.340 0.003 0.000 0.225 213 L C 2.228 178.742 176.870 -0.592 0.000 1.145 213 L CA 1.950 56.245 54.840 -0.909 0.000 0.801 213 L CB -1.119 40.457 42.059 -0.804 0.000 0.924 213 L HN 0.456 nan 8.230 nan 0.000 0.447 214 S N -1.512 114.043 115.700 -0.242 0.000 2.561 214 S HA -0.102 4.369 4.470 0.003 0.000 0.225 214 S C 1.874 176.484 174.600 0.015 0.000 0.977 214 S CA 0.853 58.998 58.200 -0.092 0.000 0.926 214 S CB -0.509 62.658 63.200 -0.054 0.000 0.769 214 S HN 0.580 nan 8.310 nan 0.000 0.533 215 T N -3.141 111.462 114.554 0.081 0.000 3.088 215 T HA 0.051 4.402 4.350 0.003 0.000 0.259 215 T C 0.950 175.889 174.700 0.398 0.000 1.122 215 T CA -0.049 62.188 62.100 0.228 0.000 1.095 215 T CB -0.617 68.390 68.868 0.231 0.000 0.930 215 T HN 0.525 nan 8.240 nan 0.000 0.508 216 W N 2.067 123.387 121.300 0.033 0.000 3.077 216 W HA 0.361 5.022 4.660 0.002 0.000 0.245 216 W C 0.361 176.897 176.519 0.028 0.000 1.316 216 W CA -1.523 55.844 57.345 0.037 0.000 1.537 216 W CB -1.189 28.305 29.460 0.056 0.000 1.131 216 W HN 0.286 nan 8.180 nan 0.000 0.695 217 D N 0.838 121.371 120.400 0.221 0.000 2.367 217 D HA 0.050 4.692 4.640 0.003 0.000 0.255 217 D C 1.310 177.663 176.300 0.088 0.000 1.300 217 D CA 0.129 54.204 54.000 0.125 0.000 0.959 217 D CB 0.856 41.700 40.800 0.075 0.000 1.064 217 D HN 0.003 nan 8.370 nan 0.000 0.509 218 V N 1.472 121.435 119.914 0.082 0.000 3.592 218 V HA -0.048 4.074 4.120 0.003 0.000 0.272 218 V C 1.674 177.791 176.094 0.038 0.000 1.228 218 V CA 0.794 63.127 62.300 0.054 0.000 1.173 218 V CB -0.789 31.065 31.823 0.053 0.000 0.873 218 V HN 0.377 nan 8.190 nan 0.000 0.476 219 T N 1.661 116.234 114.554 0.031 0.000 2.746 219 T HA -0.049 4.303 4.350 0.003 0.000 0.267 219 T C 2.075 176.791 174.700 0.027 0.000 1.039 219 T CA 1.993 64.106 62.100 0.022 0.000 1.142 219 T CB -0.353 68.518 68.868 0.006 0.000 0.866 219 T HN 0.764 nan 8.240 nan 0.000 0.444 220 A N 1.116 123.951 122.820 0.024 0.000 2.119 220 A HA 0.043 4.364 4.320 0.003 0.000 0.217 220 A C 2.133 179.731 177.584 0.023 0.000 1.153 220 A CA 0.784 52.833 52.037 0.021 0.000 0.692 220 A CB -0.244 18.766 19.000 0.017 0.000 0.799 220 A HN 0.338 nan 8.150 nan 0.000 0.458 221 R N -0.694 119.820 120.500 0.024 0.000 2.427 221 R HA 0.336 4.678 4.340 0.003 0.000 0.262 221 R C 0.885 177.202 176.300 0.029 0.000 0.943 221 R CA -0.158 55.954 56.100 0.021 0.000 1.081 221 R CB -0.028 30.280 30.300 0.013 0.000 1.166 221 R HN 0.453 nan 8.270 nan 0.000 0.534 222 L N -0.695 120.551 121.223 0.038 0.000 2.217 222 L HA 0.007 4.349 4.340 0.003 0.000 0.211 222 L C 2.276 179.178 176.870 0.053 0.000 1.107 222 L CA 1.003 55.872 54.840 0.050 0.000 0.783 222 L CB -0.375 41.721 42.059 0.060 0.000 0.919 222 L HN 0.305 nan 8.230 nan 0.000 0.442 223 G N -0.037 108.792 108.800 0.049 0.000 2.501 223 G HA2 -0.231 3.731 3.960 0.003 0.000 0.220 223 G HA3 -0.231 3.731 3.960 0.003 0.000 0.220 223 G C 1.325 176.250 174.900 0.043 0.000 1.114 223 G CA 0.516 45.646 45.100 0.049 0.000 0.757 223 G HN 0.475 nan 8.290 nan 0.000 0.559 224 E N -0.598 119.625 120.200 0.037 0.000 2.442 224 E HA 0.161 4.513 4.350 0.003 0.000 0.195 224 E C 0.402 177.025 176.600 0.039 0.000 1.030 224 E CA -0.400 56.019 56.400 0.031 0.000 0.869 224 E CB 0.370 30.081 29.700 0.019 0.000 0.857 224 E HN 0.389 nan 8.360 nan 0.000 0.505 225 I N 1.904 122.503 120.570 0.048 0.000 2.517 225 I HA -0.042 4.129 4.170 0.003 0.000 0.285 225 I C 1.093 177.248 176.117 0.064 0.000 1.106 225 I CA 0.359 61.695 61.300 0.060 0.000 1.402 225 I CB 0.805 38.847 38.000 0.070 0.000 1.399 225 I HN -0.131 nan 8.210 nan 0.000 0.535 226 K N 4.620 125.060 120.400 0.066 0.000 2.354 226 K HA 0.275 4.597 4.320 0.003 0.000 0.194 226 K C 0.697 177.343 176.600 0.075 0.000 1.045 226 K CA -0.006 56.319 56.287 0.063 0.000 1.026 226 K CB 0.489 33.022 32.500 0.056 0.000 0.866 226 K HN 0.732 nan 8.250 nan 0.000 0.530 227 A N 1.420 124.294 122.820 0.091 0.000 2.386 227 A HA 0.117 4.439 4.320 0.003 0.000 0.246 227 A C -0.406 177.251 177.584 0.121 0.000 1.089 227 A CA 0.061 52.163 52.037 0.107 0.000 0.790 227 A CB 0.232 19.306 19.000 0.124 0.000 1.042 227 A HN 0.086 nan 8.150 nan 0.000 0.497 228 K N 1.187 121.673 120.400 0.142 0.000 2.276 228 K HA 0.359 4.681 4.320 0.003 0.000 0.285 228 K C -0.769 176.034 176.600 0.339 0.000 1.062 228 K CA 0.158 56.561 56.287 0.193 0.000 0.918 228 K CB 0.864 33.441 32.500 0.130 0.000 1.055 228 K HN 0.726 nan 8.250 nan 0.000 0.477 229 T N 2.758 117.484 114.554 0.287 0.000 2.841 229 T HA 0.348 4.699 4.350 0.003 0.000 0.283 229 T C -1.091 173.665 174.700 0.094 0.000 1.000 229 T CA -0.573 61.650 62.100 0.204 0.000 0.977 229 T CB 0.757 69.705 68.868 0.133 0.000 0.979 229 T HN 0.275 nan 8.240 nan 0.000 0.446 230 F N 4.115 123.827 119.950 -0.397 0.000 2.382 230 F HA 0.588 5.116 4.527 0.002 0.000 0.361 230 F C -0.947 174.715 175.800 -0.229 0.000 1.109 230 F CA -2.309 55.338 58.000 -0.589 0.000 1.031 230 F CB 0.084 38.222 39.000 -1.436 0.000 1.234 230 F HN 0.426 nan 8.300 nan 0.000 0.445 231 I N 5.630 126.134 120.570 -0.110 0.000 2.325 231 I HA 0.337 4.509 4.170 0.003 0.000 0.291 231 I C 0.236 176.220 176.117 -0.221 0.000 1.019 231 I CA -0.314 60.937 61.300 -0.082 0.000 1.302 231 I CB 1.299 39.375 38.000 0.127 0.000 1.401 231 I HN 0.600 nan 8.210 nan 0.000 0.485 232 T N 1.956 116.394 114.554 -0.193 0.000 2.912 232 T HA 0.583 4.935 4.350 0.003 0.000 0.288 232 T C -1.013 173.802 174.700 0.191 0.000 1.030 232 T CA -0.791 61.294 62.100 -0.025 0.000 1.020 232 T CB 2.226 71.103 68.868 0.015 0.000 1.056 232 T HN 0.577 nan 8.240 nan 0.000 0.480 233 W N 0.156 121.548 121.300 0.154 0.000 3.363 233 W HA 0.535 5.196 4.660 0.003 0.000 0.306 233 W C -0.306 176.324 176.519 0.186 0.000 1.253 233 W CA -0.949 56.462 57.345 0.110 0.000 1.195 233 W CB 2.138 31.634 29.460 0.060 0.000 1.366 233 W HN 1.213 nan 8.180 nan 0.000 0.551 234 G N 2.360 111.366 108.800 0.345 0.000 2.377 234 G HA2 0.265 4.226 3.960 0.003 0.000 0.299 234 G HA3 0.265 4.226 3.960 0.003 0.000 0.299 234 G C 0.612 175.678 174.900 0.277 0.000 1.150 234 G CA -0.428 44.824 45.100 0.254 0.000 0.847 234 G HN 0.637 nan 8.290 nan 0.000 0.501 235 R N 0.779 121.365 120.500 0.143 0.000 2.127 235 R HA -0.102 4.239 4.340 0.003 0.000 0.238 235 R C 0.319 176.674 176.300 0.092 0.000 1.134 235 R CA 1.812 57.953 56.100 0.068 0.000 0.975 235 R CB 0.027 30.313 30.300 -0.023 0.000 0.865 235 R HN 0.614 nan 8.270 nan 0.000 0.447 236 D N 0.530 121.002 120.400 0.120 0.000 2.587 236 D HA 0.037 4.679 4.640 0.003 0.000 0.233 236 D C -0.869 175.538 176.300 0.179 0.000 1.213 236 D CA -0.121 53.975 54.000 0.160 0.000 0.827 236 D CB 0.304 41.252 40.800 0.246 0.000 1.006 236 D HN 0.043 nan 8.370 nan 0.000 0.490 237 D N 1.184 121.717 120.400 0.222 0.000 2.349 237 D HA 0.028 4.669 4.640 0.003 0.000 0.266 237 D C 0.627 177.044 176.300 0.196 0.000 1.293 237 D CA 0.113 54.262 54.000 0.248 0.000 0.926 237 D CB 0.536 41.620 40.800 0.473 0.000 1.090 237 D HN 0.136 nan 8.370 nan 0.000 0.502 238 R N 2.851 123.435 120.500 0.140 0.000 2.391 238 R HA 0.071 4.412 4.340 0.003 0.000 0.249 238 R C 0.574 176.962 176.300 0.148 0.000 0.957 238 R CA -0.052 56.124 56.100 0.128 0.000 1.093 238 R CB 0.248 30.620 30.300 0.121 0.000 1.156 238 R HN 0.440 nan 8.270 nan 0.000 0.526 239 F N -0.555 119.353 119.950 -0.070 0.000 2.455 239 F HA 0.170 4.699 4.527 0.003 0.000 0.278 239 F C -0.206 175.553 175.800 -0.068 0.000 0.887 239 F CA -0.265 57.617 58.000 -0.195 0.000 1.104 239 F CB 0.918 39.487 39.000 -0.717 0.000 0.949 239 F HN -0.246 nan 8.300 nan 0.000 0.750 240 V N 0.191 120.140 119.914 0.059 0.000 2.735 240 V HA 0.701 4.822 4.120 0.003 0.000 0.310 240 V C -3.025 173.310 176.094 0.402 0.000 1.061 240 V CA -2.382 60.011 62.300 0.154 0.000 0.913 240 V CB 1.563 33.553 31.823 0.277 0.000 1.005 240 V HN 0.072 nan 8.190 nan 0.000 0.428 241 P HA 0.260 nan 4.420 nan 0.000 0.293 241 P C 0.785 177.870 177.300 -0.359 0.000 1.300 241 P CA -0.340 62.715 63.100 -0.075 0.000 0.792 241 P CB 2.149 33.663 31.700 -0.310 0.000 0.925 242 L N 4.739 125.661 121.223 -0.501 0.000 2.113 242 L HA -0.305 4.037 4.340 0.003 0.000 0.237 242 L C 2.025 178.410 176.870 -0.809 0.000 1.113 242 L CA 2.818 57.094 54.840 -0.940 0.000 0.837 242 L CB -1.449 40.363 42.059 -0.412 0.000 0.929 242 L HN 0.549 nan 8.230 nan 0.000 0.449 243 D N -2.375 117.786 120.400 -0.399 0.000 2.322 243 D HA -0.295 4.346 4.640 0.003 0.000 0.210 243 D C 1.744 177.959 176.300 -0.142 0.000 0.983 243 D CA 2.037 55.923 54.000 -0.190 0.000 0.902 243 D CB -0.780 40.042 40.800 0.037 0.000 0.905 243 D HN 0.747 nan 8.370 nan 0.000 0.483 244 H N 0.113 118.928 119.070 -0.424 0.000 2.462 244 H HA 0.049 4.606 4.556 0.003 0.000 0.292 244 H C 2.385 177.578 175.328 -0.226 0.000 1.049 244 H CA 0.529 56.429 56.048 -0.247 0.000 1.334 244 H CB 0.130 29.889 29.762 -0.004 0.000 1.404 244 H HN 0.318 nan 8.280 nan 0.000 0.544 245 G N 0.831 109.322 108.800 -0.514 0.000 2.422 245 G HA2 -0.210 3.752 3.960 0.003 0.000 0.218 245 G HA3 -0.210 3.752 3.960 0.003 0.000 0.218 245 G C 1.618 176.531 174.900 0.022 0.000 1.146 245 G CA 0.389 45.439 45.100 -0.082 0.000 0.769 245 G HN 0.241 nan 8.290 nan 0.000 0.547 246 L N -0.013 121.205 121.223 -0.008 0.000 2.083 246 L HA -0.068 4.274 4.340 0.003 0.000 0.209 246 L C 2.818 179.865 176.870 0.295 0.000 1.083 246 L CA 1.384 56.322 54.840 0.163 0.000 0.752 246 L CB -0.366 41.812 42.059 0.197 0.000 0.899 246 L HN 0.235 nan 8.230 nan 0.000 0.433 247 K N 0.728 121.249 120.400 0.202 0.000 2.002 247 K HA -0.181 4.140 4.320 0.003 0.000 0.209 247 K C 2.178 178.891 176.600 0.189 0.000 1.048 247 K CA 1.268 57.669 56.287 0.190 0.000 0.930 247 K CB -0.104 32.456 32.500 0.101 0.000 0.714 247 K HN 0.169 nan 8.250 nan 0.000 0.438 248 L N 0.825 122.143 121.223 0.158 0.000 1.951 248 L HA -0.287 4.055 4.340 0.003 0.000 0.222 248 L C 2.576 179.520 176.870 0.123 0.000 1.078 248 L CA 1.200 56.129 54.840 0.149 0.000 0.778 248 L CB -0.734 41.441 42.059 0.193 0.000 0.893 248 L HN 0.282 nan 8.230 nan 0.000 0.436 249 L N -0.891 120.383 121.223 0.084 0.000 2.085 249 L HA -0.268 4.073 4.340 0.003 0.000 0.218 249 L C 1.951 178.763 176.870 -0.096 0.000 1.080 249 L CA 2.139 56.952 54.840 -0.045 0.000 0.776 249 L CB -0.599 41.367 42.059 -0.155 0.000 0.891 249 L HN 0.261 nan 8.230 nan 0.000 0.437 250 W N -1.386 119.938 121.300 0.040 0.000 3.139 250 W HA 0.073 4.735 4.660 0.003 0.000 0.260 250 W C 2.010 178.549 176.519 0.033 0.000 1.312 250 W CA 0.194 57.559 57.345 0.033 0.000 1.606 250 W CB -0.019 29.456 29.460 0.026 0.000 1.118 250 W HN 0.169 nan 8.180 nan 0.000 0.675 251 N N -0.374 118.459 118.700 0.222 0.000 2.257 251 N HA 0.181 4.922 4.740 0.003 0.000 0.200 251 N C -0.143 175.432 175.510 0.108 0.000 1.163 251 N CA 0.294 53.437 53.050 0.155 0.000 0.891 251 N CB 0.842 39.407 38.487 0.130 0.000 1.067 251 N HN 0.026 nan 8.380 nan 0.000 0.497 252 I N 1.604 122.231 120.570 0.095 0.000 2.304 252 I HA 0.022 4.194 4.170 0.003 0.000 0.291 252 I C 1.298 177.454 176.117 0.065 0.000 1.018 252 I CA -0.291 61.057 61.300 0.079 0.000 1.260 252 I CB 1.673 39.724 38.000 0.084 0.000 1.390 252 I HN -0.106 nan 8.210 nan 0.000 0.475 253 D N 4.257 124.696 120.400 0.064 0.000 2.242 253 D HA -0.279 4.363 4.640 0.003 0.000 0.190 253 D C 0.634 176.961 176.300 0.045 0.000 1.012 253 D CA 1.806 55.838 54.000 0.053 0.000 0.875 253 D CB 0.249 41.081 40.800 0.052 0.000 0.922 253 D HN 0.454 nan 8.370 nan 0.000 0.448 254 D N -0.577 119.858 120.400 0.058 0.000 2.408 254 D HA 0.528 5.169 4.640 0.003 0.000 0.261 254 D C -1.474 174.876 176.300 0.084 0.000 1.190 254 D CA -0.239 53.799 54.000 0.063 0.000 0.910 254 D CB 0.807 41.651 40.800 0.074 0.000 1.097 254 D HN 0.214 nan 8.370 nan 0.000 0.522 255 A N 3.006 125.860 122.820 0.057 0.000 2.515 255 A HA 0.861 5.182 4.320 0.003 0.000 0.296 255 A C -0.726 176.888 177.584 0.050 0.000 1.094 255 A CA -0.855 51.224 52.037 0.070 0.000 0.718 255 A CB 2.025 21.059 19.000 0.057 0.000 1.307 255 A HN 0.463 nan 8.150 nan 0.000 0.408 256 R N 1.016 121.574 120.500 0.097 0.000 2.725 256 R HA 0.739 5.081 4.340 0.003 0.000 0.277 256 R C -2.241 174.164 176.300 0.175 0.000 0.987 256 R CA -0.671 55.491 56.100 0.103 0.000 0.901 256 R CB 1.194 31.547 30.300 0.087 0.000 1.207 256 R HN 0.830 nan 8.270 nan 0.000 0.463 257 L N 1.435 122.727 121.223 0.116 0.000 2.329 257 L HA 0.548 4.890 4.340 0.003 0.000 0.279 257 L C -1.385 175.577 176.870 0.153 0.000 1.014 257 L CA -0.426 54.481 54.840 0.112 0.000 0.814 257 L CB 1.536 43.615 42.059 0.033 0.000 1.257 257 L HN 0.854 nan 8.230 nan 0.000 0.424 258 H N 2.917 121.988 119.070 0.002 0.000 2.589 258 H HA 0.793 5.350 4.556 0.003 0.000 0.351 258 H C -1.657 173.564 175.328 -0.179 0.000 1.074 258 H CA -0.576 55.412 56.048 -0.100 0.000 1.203 258 H CB 1.870 31.559 29.762 -0.122 0.000 1.558 258 H HN 0.477 nan 8.280 nan 0.000 0.522 259 V N 6.067 125.714 119.914 -0.443 0.000 2.525 259 V HA 0.281 4.403 4.120 0.003 0.000 0.299 259 V C -0.806 175.090 176.094 -0.329 0.000 1.034 259 V CA -0.699 61.498 62.300 -0.171 0.000 0.863 259 V CB 0.944 32.712 31.823 -0.092 0.000 0.999 259 V HN 0.591 nan 8.190 nan 0.000 0.423 260 F N 2.410 122.323 119.950 -0.061 0.000 2.375 260 F HA 0.586 5.115 4.527 0.003 0.000 0.333 260 F C 1.029 176.681 175.800 -0.247 0.000 1.104 260 F CA -0.195 57.685 58.000 -0.201 0.000 1.149 260 F CB 1.593 40.387 39.000 -0.343 0.000 1.190 260 F HN 0.546 nan 8.300 nan 0.000 0.533 261 S N 1.105 116.738 115.700 -0.112 0.000 2.608 261 S HA 0.464 4.935 4.470 0.003 0.000 0.291 261 S C -0.372 174.110 174.600 -0.198 0.000 1.146 261 S CA -0.898 57.218 58.200 -0.139 0.000 1.043 261 S CB 1.270 64.398 63.200 -0.120 0.000 1.037 261 S HN 0.708 nan 8.310 nan 0.000 0.520 262 K N -1.010 119.144 120.400 -0.411 0.000 3.162 262 K HA -0.160 4.162 4.320 0.003 0.000 0.268 262 K C -0.705 175.838 176.600 -0.096 0.000 1.062 262 K CA 0.685 56.482 56.287 -0.817 0.000 0.769 262 K CB -2.117 30.123 32.500 -0.434 0.000 1.274 262 K HN 0.801 nan 8.250 nan 0.000 0.478 263 C N -0.578 118.721 119.300 -0.002 0.000 2.642 263 C HA 0.660 5.121 4.460 0.003 0.000 0.344 263 C C 1.238 176.343 174.990 0.192 0.000 1.110 263 C CA 0.056 59.206 59.018 0.219 0.000 1.298 263 C CB 0.967 28.737 27.740 0.051 0.000 1.827 263 C HN 0.622 nan 8.230 nan 0.000 0.467 264 G N 2.546 111.472 108.800 0.211 0.000 2.485 264 G HA2 0.170 4.131 3.960 0.003 0.000 0.260 264 G HA3 0.170 4.131 3.960 0.003 0.000 0.260 264 G C 0.775 175.669 174.900 -0.010 0.000 1.459 264 G CA 0.771 45.936 45.100 0.107 0.000 1.060 264 G HN 1.073 nan 8.290 nan 0.000 0.546 265 H N -1.079 117.818 119.070 -0.289 0.000 2.319 265 H HA -0.090 4.468 4.556 0.003 0.000 0.297 265 H C 0.497 175.633 175.328 -0.320 0.000 1.097 265 H CA 1.410 57.200 56.048 -0.429 0.000 1.285 265 H CB -0.015 29.178 29.762 -0.948 0.000 1.368 265 H HN 0.298 nan 8.280 nan 0.000 0.495 266 W N 1.133 122.233 121.300 -0.333 0.000 2.081 266 W HA 0.416 5.078 4.660 0.003 0.000 0.433 266 W C 1.184 177.490 176.519 -0.354 0.000 0.876 266 W CA -0.136 56.975 57.345 -0.390 0.000 1.631 266 W CB -1.180 28.140 29.460 -0.232 0.000 1.757 266 W HN 0.380 nan 8.180 nan 0.000 0.298 267 A N 2.411 125.056 122.820 -0.292 0.000 1.940 267 A HA -0.265 4.056 4.320 0.003 0.000 0.219 267 A C 2.174 179.403 177.584 -0.592 0.000 1.176 267 A CA 1.851 53.606 52.037 -0.470 0.000 0.631 267 A CB -0.322 18.310 19.000 -0.612 0.000 0.814 267 A HN 0.529 nan 8.150 nan 0.000 0.446 268 Q N -1.893 117.373 119.800 -0.890 0.000 2.224 268 Q HA -0.195 4.147 4.340 0.003 0.000 0.203 268 Q C 1.857 177.533 176.000 -0.540 0.000 0.970 268 Q CA 1.703 56.776 55.803 -1.216 0.000 0.865 268 Q CB -0.464 27.479 28.738 -1.324 0.000 0.922 268 Q HN 0.835 nan 8.270 nan 0.000 0.445 269 W N 1.240 122.221 121.300 -0.531 0.000 2.644 269 W HA 0.162 4.824 4.660 0.002 0.000 0.279 269 W C 2.132 178.494 176.519 -0.261 0.000 1.164 269 W CA 0.864 57.944 57.345 -0.441 0.000 1.457 269 W CB 0.484 29.635 29.460 -0.515 0.000 1.087 269 W HN 0.217 nan 8.180 nan 0.000 0.573 270 E N -1.274 119.055 120.200 0.216 0.000 2.112 270 E HA -0.155 4.197 4.350 0.003 0.000 0.190 270 E C 0.482 176.955 176.600 -0.211 0.000 0.979 270 E CA 0.898 57.378 56.400 0.133 0.000 0.814 270 E CB -0.158 29.727 29.700 0.308 0.000 0.762 270 E HN 0.175 nan 8.360 nan 0.000 0.460 271 H N -0.650 118.303 119.070 -0.195 0.000 2.412 271 H HA 0.303 4.861 4.556 0.003 0.000 0.239 271 H C 0.572 175.807 175.328 -0.155 0.000 1.388 271 H CA 0.189 56.121 56.048 -0.194 0.000 1.148 271 H CB 1.077 30.650 29.762 -0.316 0.000 1.637 271 H HN 0.195 nan 8.280 nan 0.000 0.542 272 A N 1.091 123.826 122.820 -0.141 0.000 1.851 272 A HA -0.201 4.120 4.320 0.003 0.000 0.216 272 A C 1.946 179.573 177.584 0.072 0.000 1.195 272 A CA 1.641 53.620 52.037 -0.097 0.000 0.622 272 A CB -0.091 18.733 19.000 -0.294 0.000 0.831 272 A HN 0.354 nan 8.150 nan 0.000 0.444 273 D N -0.692 119.718 120.400 0.017 0.000 2.160 273 D HA -0.238 4.403 4.640 0.003 0.000 0.189 273 D C 1.891 178.274 176.300 0.138 0.000 1.003 273 D CA 1.924 55.961 54.000 0.062 0.000 0.846 273 D CB -0.502 40.315 40.800 0.029 0.000 0.949 273 D HN 0.777 nan 8.370 nan 0.000 0.446 274 E N -0.800 119.536 120.200 0.226 0.000 2.106 274 E HA -0.165 4.187 4.350 0.003 0.000 0.192 274 E C 2.126 178.926 176.600 0.334 0.000 0.984 274 E CA 0.422 57.008 56.400 0.310 0.000 0.806 274 E CB -0.277 29.728 29.700 0.508 0.000 0.750 274 E HN 0.241 nan 8.360 nan 0.000 0.458 275 F N 2.044 122.129 119.950 0.226 0.000 2.046 275 F HA -0.246 4.282 4.527 0.002 0.000 0.297 275 F C 1.988 177.894 175.800 0.177 0.000 1.123 275 F CA 1.962 60.075 58.000 0.189 0.000 1.199 275 F CB -0.409 38.568 39.000 -0.039 0.000 0.972 275 F HN 0.045 nan 8.300 nan 0.000 0.474 276 N N 0.650 119.510 118.700 0.266 0.000 2.021 276 N HA -0.242 4.500 4.740 0.003 0.000 0.198 276 N C 2.113 177.535 175.510 -0.147 0.000 1.041 276 N CA 1.639 54.754 53.050 0.110 0.000 0.862 276 N CB -0.741 37.837 38.487 0.152 0.000 1.048 276 N HN 0.320 nan 8.380 nan 0.000 0.427 277 R N 0.773 121.244 120.500 -0.048 0.000 2.097 277 R HA -0.080 4.261 4.340 0.003 0.000 0.236 277 R C 2.415 178.661 176.300 -0.089 0.000 1.135 277 R CA 1.217 57.281 56.100 -0.061 0.000 0.934 277 R CB -0.650 29.654 30.300 0.006 0.000 0.846 277 R HN 0.226 nan 8.270 nan 0.000 0.431 278 L N 0.271 121.454 121.223 -0.066 0.000 2.081 278 L HA -0.219 4.122 4.340 0.003 0.000 0.212 278 L C 2.368 179.194 176.870 -0.074 0.000 1.080 278 L CA 1.204 55.994 54.840 -0.083 0.000 0.754 278 L CB -0.291 41.720 42.059 -0.081 0.000 0.893 278 L HN 0.123 nan 8.230 nan 0.000 0.433 279 V N -0.833 118.991 119.914 -0.150 0.000 2.426 279 V HA -0.170 3.951 4.120 0.003 0.000 0.242 279 V C 2.222 178.210 176.094 -0.176 0.000 1.036 279 V CA 1.087 63.334 62.300 -0.088 0.000 1.044 279 V CB -0.219 31.497 31.823 -0.177 0.000 0.688 279 V HN 0.214 nan 8.190 nan 0.000 0.462 280 I N 1.130 121.434 120.570 -0.443 0.000 2.145 280 I HA -0.350 3.821 4.170 0.003 0.000 0.244 280 I C 2.367 178.360 176.117 -0.206 0.000 1.075 280 I CA 2.485 63.525 61.300 -0.433 0.000 1.332 280 I CB -0.376 37.351 38.000 -0.455 0.000 1.033 280 I HN 0.406 nan 8.210 nan 0.000 0.410 281 D N 0.146 120.465 120.400 -0.135 0.000 2.097 281 D HA -0.281 4.360 4.640 0.003 0.000 0.195 281 D C 2.099 178.365 176.300 -0.057 0.000 0.989 281 D CA 1.266 55.243 54.000 -0.038 0.000 0.827 281 D CB -0.164 40.642 40.800 0.011 0.000 0.966 281 D HN 0.330 nan 8.370 nan 0.000 0.456 282 F N 0.485 120.280 119.950 -0.258 0.000 2.134 282 F HA -0.114 4.415 4.527 0.002 0.000 0.299 282 F C 1.800 177.444 175.800 -0.261 0.000 1.097 282 F CA 1.166 58.974 58.000 -0.320 0.000 1.264 282 F CB -0.092 38.618 39.000 -0.484 0.000 1.001 282 F HN 0.000 nan 8.300 nan 0.000 0.479 283 L N 0.094 121.128 121.223 -0.315 0.000 2.027 283 L HA -0.177 4.165 4.340 0.003 0.000 0.206 283 L C 2.700 179.359 176.870 -0.352 0.000 1.074 283 L CA 1.473 56.051 54.840 -0.438 0.000 0.745 283 L CB -0.639 41.191 42.059 -0.382 0.000 0.898 283 L HN 0.044 nan 8.230 nan 0.000 0.433 284 R N -0.946 119.354 120.500 -0.332 0.000 2.096 284 R HA -0.145 4.197 4.340 0.003 0.000 0.235 284 R C 1.507 177.409 176.300 -0.662 0.000 1.127 284 R CA 1.615 57.388 56.100 -0.545 0.000 0.968 284 R CB -0.169 29.635 30.300 -0.826 0.000 0.861 284 R HN 0.546 nan 8.270 nan 0.000 0.440 285 H N -1.987 116.973 119.070 -0.183 0.000 3.440 285 H HA 0.359 4.917 4.556 0.003 0.000 0.259 285 H C 0.172 175.374 175.328 -0.211 0.000 1.120 285 H CA -0.028 55.920 56.048 -0.167 0.000 1.191 285 H CB 0.676 30.364 29.762 -0.123 0.000 1.537 285 H HN 0.139 nan 8.280 nan 0.000 0.547 286 A N 0.000 122.668 122.820 -0.254 0.000 2.254 286 A HA 0.000 4.322 4.320 0.003 0.000 0.244 286 A CA 0.000 51.872 52.037 -0.275 0.000 0.836 286 A CB 0.000 18.699 19.000 -0.501 0.000 0.831 286 A HN 0.000 nan 8.150 nan 0.000 0.486