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 2b7b_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKEKSHINVV VIGHVDSGKS TTTGHLIYKC GGIDKRTIEK FEKEAAELGK DATA SEQUENCE GSFKYAWVLD KLKAERERGI TIDIALWKFE TPKYQVTVID APGHRDFIKN DATA SEQUENCE MITGTSQADC AILIIAGGVG EFEAGISKDG QTREHALLAF TLGVRQLIVA DATA SEQUENCE VNKMDSVKWD ESRFQEIVKE TSNFIKKVGY NPKTVPFVPI SGWNGDNMIE DATA SEQUENCE ATTNAPWYKG WEKETKAGVV KGKTLLEAID AIEQPSRPTD KPLRLPLQDV DATA SEQUENCE YKIGGIGTVP VGRVETGVIK PGMVVTFAPA GVTTEVKSVE MHHEQLEQGV DATA SEQUENCE PGDNVGFNVK NVSVKEIRRG NVCGDAKNDP PKGCASFNAT VIVLNHPGQI DATA SEQUENCE SAGYSPVLDC HTAHIACRFD ELLEKNDRRS GKKLEDHPKF LKSGDAALVK DATA SEQUENCE FVPSKPMCVE AFSEYPPLGR FAVRDMRQTV AVGVIKSVDK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 2 G C 0.000 174.908 174.900 0.013 0.000 0.946 2 G CA 0.000 45.110 45.100 0.017 0.000 0.502 3 K N 0.513 120.920 120.400 0.012 0.000 2.433 3 K HA 0.490 4.812 4.320 0.003 0.000 0.252 3 K C -1.089 175.517 176.600 0.009 0.000 1.015 3 K CA -0.534 55.757 56.287 0.006 0.000 0.860 3 K CB 2.523 35.021 32.500 -0.003 0.000 1.359 3 K HN 0.428 nan 8.250 nan 0.000 0.452 4 E N 1.672 121.875 120.200 0.004 0.000 2.373 4 E HA 0.122 4.474 4.350 0.003 0.000 0.263 4 E C -1.069 175.535 176.600 0.005 0.000 1.073 4 E CA 0.200 56.606 56.400 0.010 0.000 0.894 4 E CB 0.847 30.549 29.700 0.002 0.000 1.008 4 E HN 0.331 nan 8.360 nan 0.000 0.420 5 K N 1.048 121.466 120.400 0.030 0.000 2.508 5 K HA 0.359 4.681 4.320 0.003 0.000 0.260 5 K C -1.271 175.390 176.600 0.103 0.000 0.949 5 K CA -0.807 55.504 56.287 0.040 0.000 0.834 5 K CB 2.163 34.699 32.500 0.060 0.000 1.365 5 K HN 0.335 nan 8.250 nan 0.000 0.437 6 S N 0.503 116.283 115.700 0.132 0.000 2.616 6 S HA 0.292 4.764 4.470 0.003 0.000 0.277 6 S C -0.538 174.300 174.600 0.397 0.000 1.234 6 S CA -0.751 57.579 58.200 0.216 0.000 1.028 6 S CB 0.454 63.784 63.200 0.217 0.000 0.988 6 S HN 0.411 nan 8.310 nan 0.000 0.522 7 H N 1.259 120.392 119.070 0.106 0.000 2.525 7 H HA 0.606 5.164 4.556 0.004 0.000 0.339 7 H C -0.002 175.311 175.328 -0.025 0.000 1.109 7 H CA -0.568 55.504 56.048 0.039 0.000 1.352 7 H CB 0.755 30.521 29.762 0.007 0.000 1.461 7 H HN 0.526 nan 8.280 nan 0.000 0.533 8 I N -0.227 120.321 120.570 -0.036 0.000 2.918 8 I HA 0.381 4.553 4.170 0.003 0.000 0.301 8 I C -1.357 174.670 176.117 -0.150 0.000 1.312 8 I CA -1.165 60.036 61.300 -0.164 0.000 1.007 8 I CB 2.532 40.264 38.000 -0.448 0.000 1.281 8 I HN 0.422 nan 8.210 nan 0.000 0.440 9 N N 3.270 121.909 118.700 -0.103 0.000 2.405 9 N HA 0.714 5.456 4.740 0.003 0.000 0.299 9 N C -1.200 174.284 175.510 -0.043 0.000 1.075 9 N CA -0.454 52.560 53.050 -0.061 0.000 0.884 9 N CB 2.926 41.400 38.487 -0.022 0.000 1.194 9 N HN 0.456 nan 8.380 nan 0.000 0.491 10 V N 1.156 121.067 119.914 -0.004 0.000 2.841 10 V HA 0.402 4.524 4.120 0.003 0.000 0.310 10 V C -0.606 175.524 176.094 0.060 0.000 1.090 10 V CA -0.880 61.437 62.300 0.028 0.000 0.930 10 V CB 2.545 34.402 31.823 0.056 0.000 1.014 10 V HN 0.365 nan 8.190 nan 0.000 0.425 11 V N 5.742 125.690 119.914 0.056 0.000 2.444 11 V HA 0.624 4.746 4.120 0.003 0.000 0.294 11 V C -0.684 175.443 176.094 0.055 0.000 1.022 11 V CA -0.280 62.058 62.300 0.064 0.000 0.850 11 V CB 2.015 33.888 31.823 0.083 0.000 0.992 11 V HN 0.646 nan 8.190 nan 0.000 0.426 12 V N 8.587 128.532 119.914 0.051 0.000 2.364 12 V HA 0.485 4.607 4.120 0.003 0.000 0.272 12 V C 0.127 176.254 176.094 0.055 0.000 1.036 12 V CA -0.478 61.853 62.300 0.052 0.000 0.880 12 V CB 1.131 32.990 31.823 0.060 0.000 0.991 12 V HN 0.790 nan 8.190 nan 0.000 0.460 13 I N 2.392 123.013 120.570 0.084 0.000 2.797 13 I HA 1.094 5.266 4.170 0.003 0.000 0.307 13 I C 0.069 176.276 176.117 0.150 0.000 1.033 13 I CA -0.929 60.459 61.300 0.147 0.000 1.071 13 I CB 1.575 39.710 38.000 0.226 0.000 1.255 13 I HN 0.718 nan 8.210 nan 0.000 0.445 14 G N 2.409 111.317 108.800 0.180 0.000 2.325 14 G HA2 0.142 4.104 3.960 0.003 0.000 0.297 14 G HA3 0.142 4.104 3.960 0.003 0.000 0.297 14 G C -1.541 173.450 174.900 0.151 0.000 1.448 14 G CA -0.829 44.363 45.100 0.153 0.000 0.838 14 G HN 1.138 nan 8.290 nan 0.000 0.579 15 H N -0.466 118.633 119.070 0.047 0.000 2.822 15 H HA 0.138 4.696 4.556 0.003 0.000 0.373 15 H C 1.732 177.084 175.328 0.039 0.000 1.223 15 H CA 0.794 56.858 56.048 0.027 0.000 1.436 15 H CB 1.373 31.130 29.762 -0.010 0.000 1.439 15 H HN 0.176 nan 8.280 nan 0.000 0.618 16 V N 1.798 121.367 119.914 -0.575 0.000 2.828 16 V HA -0.170 3.952 4.120 0.003 0.000 0.260 16 V C 0.986 177.084 176.094 0.005 0.000 1.101 16 V CA 1.972 64.122 62.300 -0.250 0.000 1.123 16 V CB -0.327 31.297 31.823 -0.333 0.000 0.704 16 V HN 0.673 nan 8.190 nan 0.000 0.493 17 D N -0.892 119.634 120.400 0.211 0.000 2.513 17 D HA 0.097 4.738 4.640 0.003 0.000 0.222 17 D C 1.982 178.372 176.300 0.150 0.000 1.210 17 D CA 0.842 54.946 54.000 0.174 0.000 0.825 17 D CB 0.713 41.619 40.800 0.176 0.000 1.037 17 D HN 0.568 nan 8.370 nan 0.000 0.506 18 S N -0.122 115.677 115.700 0.165 0.000 2.500 18 S HA 0.035 4.507 4.470 0.003 0.000 0.239 18 S C 1.759 176.416 174.600 0.095 0.000 0.989 18 S CA 0.844 59.116 58.200 0.120 0.000 0.951 18 S CB -0.197 63.079 63.200 0.127 0.000 0.759 18 S HN 0.278 nan 8.310 nan 0.000 0.523 19 G N 2.373 111.232 108.800 0.099 0.000 2.149 19 G HA2 -0.320 3.641 3.960 0.003 0.000 0.235 19 G HA3 -0.320 3.641 3.960 0.003 0.000 0.235 19 G C 0.586 175.543 174.900 0.095 0.000 1.018 19 G CA 0.424 45.586 45.100 0.103 0.000 0.728 19 G HN 0.756 nan 8.290 nan 0.000 0.508 20 K N -0.694 119.757 120.400 0.085 0.000 2.217 20 K HA 0.135 4.457 4.320 0.003 0.000 0.202 20 K C 2.116 178.763 176.600 0.078 0.000 1.051 20 K CA 1.473 57.806 56.287 0.076 0.000 0.952 20 K CB -0.163 32.382 32.500 0.075 0.000 0.736 20 K HN 0.206 nan 8.250 nan 0.000 0.453 21 S N 1.009 116.759 115.700 0.084 0.000 2.406 21 S HA -0.057 4.415 4.470 0.003 0.000 0.228 21 S C 1.752 176.401 174.600 0.082 0.000 1.020 21 S CA 1.512 59.766 58.200 0.090 0.000 0.965 21 S CB -0.162 63.090 63.200 0.087 0.000 0.798 21 S HN 0.449 nan 8.310 nan 0.000 0.488 22 T N 1.626 116.238 114.554 0.098 0.000 2.851 22 T HA -0.041 4.311 4.350 0.003 0.000 0.262 22 T C 2.076 176.838 174.700 0.102 0.000 1.043 22 T CA 1.425 63.592 62.100 0.113 0.000 1.140 22 T CB -0.539 68.438 68.868 0.182 0.000 0.872 22 T HN 0.366 nan 8.240 nan 0.000 0.446 23 T N 1.839 116.440 114.554 0.079 0.000 2.708 23 T HA -0.115 4.236 4.350 0.003 0.000 0.266 23 T C 2.283 176.996 174.700 0.020 0.000 1.037 23 T CA 1.662 63.784 62.100 0.038 0.000 1.146 23 T CB -0.664 68.218 68.868 0.023 0.000 0.865 23 T HN 0.356 nan 8.240 nan 0.000 0.435 24 T N 1.012 115.581 114.554 0.025 0.000 2.746 24 T HA -0.020 4.332 4.350 0.003 0.000 0.267 24 T C 2.246 176.920 174.700 -0.043 0.000 1.039 24 T CA 1.295 63.395 62.100 -0.001 0.000 1.142 24 T CB -0.840 68.075 68.868 0.078 0.000 0.866 24 T HN 0.513 nan 8.240 nan 0.000 0.444 25 G N 0.859 109.648 108.800 -0.020 0.000 2.442 25 G HA2 -0.310 3.651 3.960 0.003 0.000 0.219 25 G HA3 -0.310 3.651 3.960 0.003 0.000 0.219 25 G C 1.427 176.299 174.900 -0.048 0.000 1.141 25 G CA 0.850 45.895 45.100 -0.093 0.000 0.763 25 G HN 0.519 nan 8.290 nan 0.000 0.554 26 H N 0.675 119.697 119.070 -0.080 0.000 2.387 26 H HA 0.073 4.631 4.556 0.003 0.000 0.299 26 H C 2.563 177.778 175.328 -0.188 0.000 1.090 26 H CA 1.240 57.234 56.048 -0.090 0.000 1.332 26 H CB -0.113 29.603 29.762 -0.076 0.000 1.386 26 H HN 0.310 nan 8.280 nan 0.000 0.516 27 L N -0.081 121.099 121.223 -0.072 0.000 2.005 27 L HA -0.156 4.186 4.340 0.003 0.000 0.207 27 L C 2.870 179.514 176.870 -0.377 0.000 1.072 27 L CA 1.004 55.651 54.840 -0.322 0.000 0.744 27 L CB -0.390 41.257 42.059 -0.686 0.000 0.895 27 L HN 0.176 nan 8.230 nan 0.000 0.433 28 I N -1.373 119.006 120.570 -0.320 0.000 2.264 28 I HA -0.351 3.821 4.170 0.003 0.000 0.248 28 I C 2.555 178.621 176.117 -0.085 0.000 1.111 28 I CA 1.235 62.434 61.300 -0.169 0.000 1.382 28 I CB -0.366 37.497 38.000 -0.230 0.000 1.060 28 I HN 0.245 nan 8.210 nan 0.000 0.418 29 Y N 2.269 122.392 120.300 -0.295 0.000 2.070 29 Y HA -0.222 4.330 4.550 0.003 0.000 0.279 29 Y C 2.257 177.976 175.900 -0.302 0.000 1.134 29 Y CA 1.560 59.476 58.100 -0.307 0.000 1.113 29 Y CB -0.396 37.825 38.460 -0.399 0.000 0.981 29 Y HN 0.010 nan 8.280 nan 0.000 0.487 30 K N -0.805 119.367 120.400 -0.381 0.000 2.525 30 K HA 0.066 4.388 4.320 0.003 0.000 0.192 30 K C 1.043 177.544 176.600 -0.165 0.000 1.029 30 K CA 0.669 56.690 56.287 -0.444 0.000 1.029 30 K CB -0.627 31.497 32.500 -0.627 0.000 0.814 30 K HN 0.347 nan 8.250 nan 0.000 0.503 31 C N -0.648 118.613 119.300 -0.065 0.000 3.626 31 C HA 0.438 4.900 4.460 0.003 0.000 0.276 31 C C 1.014 176.101 174.990 0.161 0.000 1.694 31 C CA -0.570 58.491 59.018 0.072 0.000 1.785 31 C CB 0.277 28.111 27.740 0.156 0.000 3.152 31 C HN 0.443 nan 8.230 nan 0.000 0.571 32 G N -0.412 108.449 108.800 0.100 0.000 2.947 32 G HA2 0.601 4.562 3.960 0.003 0.000 0.293 32 G HA3 0.601 4.562 3.960 0.003 0.000 0.293 32 G C -0.834 174.103 174.900 0.061 0.000 1.243 32 G CA 0.200 45.370 45.100 0.116 0.000 0.802 32 G HN 0.380 nan 8.290 nan 0.000 0.560 33 G N -0.187 108.640 108.800 0.045 0.000 4.184 33 G HA2 0.487 4.449 3.960 0.003 0.000 0.282 33 G HA3 0.487 4.449 3.960 0.003 0.000 0.282 33 G C -1.272 173.626 174.900 -0.003 0.000 1.223 33 G CA -0.121 44.992 45.100 0.021 0.000 0.773 33 G HN 0.365 nan 8.290 nan 0.000 0.519 34 I N 0.840 121.373 120.570 -0.062 0.000 2.378 34 I HA 0.403 4.575 4.170 0.003 0.000 0.291 34 I C 0.112 176.153 176.117 -0.127 0.000 0.992 34 I CA -0.568 60.678 61.300 -0.090 0.000 1.154 34 I CB 1.803 39.677 38.000 -0.210 0.000 1.315 34 I HN 0.229 nan 8.210 nan 0.000 0.448 35 D N 4.171 124.533 120.400 -0.064 0.000 2.811 35 D HA -0.186 4.455 4.640 0.003 0.000 0.231 35 D C 1.271 177.515 176.300 -0.094 0.000 1.157 35 D CA 0.471 54.430 54.000 -0.068 0.000 0.716 35 D CB -0.224 40.526 40.800 -0.082 0.000 1.077 35 D HN 0.500 nan 8.370 nan 0.000 0.428 36 K N 0.063 120.419 120.400 -0.073 0.000 2.218 36 K HA -0.146 4.176 4.320 0.003 0.000 0.205 36 K C 2.013 178.572 176.600 -0.069 0.000 1.046 36 K CA 0.757 57.005 56.287 -0.065 0.000 0.933 36 K CB 0.036 32.523 32.500 -0.022 0.000 0.728 36 K HN 0.348 nan 8.250 nan 0.000 0.454 37 R N 0.002 120.462 120.500 -0.066 0.000 2.073 37 R HA -0.053 4.289 4.340 0.003 0.000 0.234 37 R C 2.268 178.488 176.300 -0.134 0.000 1.134 37 R CA 1.438 57.490 56.100 -0.080 0.000 0.952 37 R CB -1.160 29.101 30.300 -0.065 0.000 0.850 37 R HN 0.219 nan 8.270 nan 0.000 0.433 38 T N 1.836 116.304 114.554 -0.142 0.000 2.821 38 T HA -0.010 4.341 4.350 0.003 0.000 0.267 38 T C 2.052 176.620 174.700 -0.220 0.000 1.046 38 T CA 0.907 62.878 62.100 -0.216 0.000 1.139 38 T CB -0.113 68.696 68.868 -0.098 0.000 0.871 38 T HN 0.139 nan 8.240 nan 0.000 0.454 39 I N 1.078 121.565 120.570 -0.138 0.000 2.179 39 I HA -0.158 4.014 4.170 0.003 0.000 0.242 39 I C 2.502 178.573 176.117 -0.077 0.000 1.088 39 I CA 1.435 62.660 61.300 -0.125 0.000 1.357 39 I CB -0.354 37.507 38.000 -0.233 0.000 1.051 39 I HN 0.326 nan 8.210 nan 0.000 0.409 40 E N 0.548 120.701 120.200 -0.078 0.000 2.268 40 E HA -0.240 4.111 4.350 0.003 0.000 0.195 40 E C 2.034 178.574 176.600 -0.100 0.000 0.995 40 E CA 0.689 57.059 56.400 -0.049 0.000 0.836 40 E CB -0.036 29.644 29.700 -0.033 0.000 0.763 40 E HN 0.399 nan 8.360 nan 0.000 0.491 41 K N 0.454 120.727 120.400 -0.211 0.000 2.076 41 K HA -0.085 4.237 4.320 0.003 0.000 0.204 41 K C 1.356 177.785 176.600 -0.285 0.000 1.051 41 K CA 0.932 57.029 56.287 -0.316 0.000 0.949 41 K CB 0.065 32.243 32.500 -0.535 0.000 0.726 41 K HN 0.023 nan 8.250 nan 0.000 0.443 42 F N 1.623 121.544 119.950 -0.050 0.000 2.615 42 F HA 0.122 4.651 4.527 0.003 0.000 0.297 42 F C 1.841 177.632 175.800 -0.015 0.000 1.124 42 F CA 0.506 58.514 58.000 0.013 0.000 1.451 42 F CB 0.040 39.001 39.000 -0.064 0.000 1.103 42 F HN 0.098 nan 8.300 nan 0.000 0.569 43 E N 0.212 120.394 120.200 -0.029 0.000 2.158 43 E HA -0.169 4.183 4.350 0.003 0.000 0.191 43 E C 2.074 178.544 176.600 -0.217 0.000 0.982 43 E CA 0.683 56.859 56.400 -0.374 0.000 0.823 43 E CB -0.013 29.577 29.700 -0.183 0.000 0.766 43 E HN 0.291 nan 8.360 nan 0.000 0.468 44 K N 1.194 121.557 120.400 -0.062 0.000 2.167 44 K HA -0.125 4.196 4.320 0.003 0.000 0.203 44 K C 1.963 178.559 176.600 -0.007 0.000 1.052 44 K CA 0.860 57.134 56.287 -0.021 0.000 0.956 44 K CB 0.204 32.696 32.500 -0.014 0.000 0.735 44 K HN -0.027 nan 8.250 nan 0.000 0.451 45 E N -0.036 120.189 120.200 0.040 0.000 2.274 45 E HA -0.085 4.267 4.350 0.003 0.000 0.194 45 E C 1.427 178.050 176.600 0.038 0.000 0.996 45 E CA 0.613 57.076 56.400 0.105 0.000 0.840 45 E CB 0.023 29.881 29.700 0.263 0.000 0.772 45 E HN 0.407 nan 8.360 nan 0.000 0.491 46 A N 0.842 123.604 122.820 -0.097 0.000 2.172 46 A HA 0.001 4.323 4.320 0.003 0.000 0.216 46 A C 2.228 179.660 177.584 -0.254 0.000 1.154 46 A CA 1.120 52.887 52.037 -0.450 0.000 0.701 46 A CB -0.489 18.121 19.000 -0.650 0.000 0.789 46 A HN 0.376 nan 8.150 nan 0.000 0.465 47 A N 0.971 123.728 122.820 -0.104 0.000 2.076 47 A HA -0.190 4.132 4.320 0.003 0.000 0.220 47 A C 1.923 179.469 177.584 -0.063 0.000 1.160 47 A CA 1.568 53.575 52.037 -0.050 0.000 0.653 47 A CB -0.497 18.495 19.000 -0.014 0.000 0.801 47 A HN 0.836 nan 8.150 nan 0.000 0.455 48 E N 0.224 120.378 120.200 -0.076 0.000 2.047 48 E HA -0.152 4.199 4.350 0.003 0.000 0.191 48 E C 1.774 178.324 176.600 -0.082 0.000 0.987 48 E CA 1.104 57.472 56.400 -0.052 0.000 0.799 48 E CB -0.723 28.969 29.700 -0.013 0.000 0.752 48 E HN 0.536 nan 8.360 nan 0.000 0.449 49 L N 0.708 121.828 121.223 -0.170 0.000 2.211 49 L HA -0.197 4.145 4.340 0.003 0.000 0.216 49 L C 1.689 178.494 176.870 -0.109 0.000 1.092 49 L CA 1.511 56.241 54.840 -0.185 0.000 0.767 49 L CB -0.493 41.336 42.059 -0.384 0.000 0.894 49 L HN 0.504 nan 8.230 nan 0.000 0.437 50 G N -1.864 106.883 108.800 -0.089 0.000 3.262 50 G HA2 0.094 4.056 3.960 0.003 0.000 0.148 50 G HA3 0.094 4.056 3.960 0.003 0.000 0.148 50 G C 0.046 174.923 174.900 -0.038 0.000 1.197 50 G CA -0.349 44.719 45.100 -0.054 0.000 1.469 50 G HN -0.130 nan 8.290 nan 0.000 0.717 51 K N 0.759 121.140 120.400 -0.032 0.000 2.374 51 K HA 0.424 4.745 4.320 0.003 0.000 0.202 51 K C 1.186 177.779 176.600 -0.010 0.000 1.040 51 K CA 0.770 57.045 56.287 -0.020 0.000 1.085 51 K CB 2.054 34.543 32.500 -0.019 0.000 0.873 51 K HN 1.135 nan 8.250 nan 0.000 0.539 52 G N 0.526 109.322 108.800 -0.008 0.000 3.006 52 G HA2 -0.184 3.778 3.960 0.003 0.000 0.195 52 G HA3 -0.184 3.778 3.960 0.003 0.000 0.195 52 G C 0.116 175.068 174.900 0.087 0.000 1.034 52 G CA -0.425 44.697 45.100 0.036 0.000 0.807 52 G HN 0.144 nan 8.290 nan 0.000 0.469 53 S N 0.845 116.546 115.700 0.003 0.000 2.566 53 S HA 0.586 5.058 4.470 0.003 0.000 0.280 53 S C -0.325 174.284 174.600 0.014 0.000 1.343 53 S CA 1.037 59.197 58.200 -0.066 0.000 1.036 53 S CB 0.267 63.404 63.200 -0.104 0.000 0.866 53 S HN 1.432 nan 8.310 nan 0.000 0.526 54 F N -1.000 118.848 119.950 -0.169 0.000 2.672 54 F HA 0.539 5.067 4.527 0.003 0.000 0.311 54 F C -1.181 174.510 175.800 -0.180 0.000 1.113 54 F CA -1.334 56.554 58.000 -0.186 0.000 0.996 54 F CB 0.834 39.731 39.000 -0.172 0.000 1.286 54 F HN 0.122 nan 8.300 nan 0.000 0.441 55 K N 2.867 123.309 120.400 0.069 0.000 2.249 55 K HA 0.157 4.479 4.320 0.003 0.000 0.280 55 K C 0.293 176.982 176.600 0.147 0.000 1.033 55 K CA -0.415 55.833 56.287 -0.065 0.000 0.946 55 K CB 0.786 33.266 32.500 -0.034 0.000 1.005 55 K HN 0.809 nan 8.250 nan 0.000 0.469 56 Y N 1.222 121.559 120.300 0.062 0.000 2.193 56 Y HA -0.278 4.274 4.550 0.003 0.000 0.285 56 Y C 2.267 178.223 175.900 0.093 0.000 1.166 56 Y CA 1.738 59.934 58.100 0.160 0.000 1.181 56 Y CB -0.880 37.484 38.460 -0.160 0.000 0.976 56 Y HN 0.773 nan 8.280 nan 0.000 0.520 57 A N -0.962 121.811 122.820 -0.079 0.000 1.978 57 A HA -0.249 4.073 4.320 0.003 0.000 0.220 57 A C 2.094 179.532 177.584 -0.244 0.000 1.170 57 A CA 1.539 53.322 52.037 -0.424 0.000 0.636 57 A CB -1.365 16.699 19.000 -1.559 0.000 0.810 57 A HN 0.702 nan 8.150 nan 0.000 0.448 58 W N 0.493 121.674 121.300 -0.199 0.000 2.354 58 W HA -0.180 4.482 4.660 0.003 0.000 0.315 58 W C 2.061 178.528 176.519 -0.087 0.000 1.206 58 W CA 2.348 59.660 57.345 -0.056 0.000 1.290 58 W CB -0.434 29.051 29.460 0.042 0.000 1.152 58 W HN 0.095 nan 8.180 nan 0.000 0.489 59 V N 1.276 121.308 119.914 0.196 0.000 2.332 59 V HA -0.348 3.774 4.120 0.003 0.000 0.248 59 V C 2.348 178.283 176.094 -0.265 0.000 1.055 59 V CA 2.065 64.343 62.300 -0.037 0.000 1.038 59 V CB -1.161 30.773 31.823 0.184 0.000 0.651 59 V HN 0.257 nan 8.190 nan 0.000 0.450 60 L N -0.039 121.091 121.223 -0.155 0.000 2.079 60 L HA -0.213 4.129 4.340 0.003 0.000 0.210 60 L C 2.525 179.249 176.870 -0.244 0.000 1.081 60 L CA 1.957 56.681 54.840 -0.194 0.000 0.752 60 L CB -0.706 41.301 42.059 -0.087 0.000 0.896 60 L HN 0.447 nan 8.230 nan 0.000 0.433 61 D N 0.286 120.513 120.400 -0.288 0.000 2.097 61 D HA -0.198 4.444 4.640 0.003 0.000 0.195 61 D C 2.003 178.025 176.300 -0.464 0.000 0.989 61 D CA 1.226 55.044 54.000 -0.304 0.000 0.827 61 D CB 0.232 40.855 40.800 -0.294 0.000 0.966 61 D HN 0.140 nan 8.370 nan 0.000 0.456 62 K N 0.505 120.425 120.400 -0.800 0.000 2.097 62 K HA -0.118 4.204 4.320 0.003 0.000 0.205 62 K C 2.203 178.362 176.600 -0.734 0.000 1.050 62 K CA 0.162 55.772 56.287 -1.127 0.000 0.938 62 K CB -0.672 30.483 32.500 -2.241 0.000 0.718 62 K HN 0.241 nan 8.250 nan 0.000 0.442 63 L N 2.034 123.000 121.223 -0.428 0.000 2.083 63 L HA -0.139 4.203 4.340 0.003 0.000 0.209 63 L C 2.340 179.157 176.870 -0.089 0.000 1.083 63 L CA 1.842 56.622 54.840 -0.100 0.000 0.752 63 L CB -0.392 41.582 42.059 -0.142 0.000 0.899 63 L HN 0.071 nan 8.230 nan 0.000 0.433 64 K N -0.572 119.745 120.400 -0.138 0.000 2.026 64 K HA -0.149 4.173 4.320 0.003 0.000 0.208 64 K C 1.993 178.560 176.600 -0.054 0.000 1.048 64 K CA 1.360 57.605 56.287 -0.070 0.000 0.929 64 K CB -0.272 32.188 32.500 -0.068 0.000 0.713 64 K HN 0.445 nan 8.250 nan 0.000 0.439 65 A N 0.863 123.618 122.820 -0.108 0.000 1.969 65 A HA -0.179 4.143 4.320 0.003 0.000 0.218 65 A C 1.945 179.516 177.584 -0.021 0.000 1.169 65 A CA 1.798 53.788 52.037 -0.078 0.000 0.635 65 A CB -0.488 18.429 19.000 -0.138 0.000 0.810 65 A HN 0.515 nan 8.150 nan 0.000 0.445 66 E N 0.071 120.276 120.200 0.009 0.000 2.072 66 E HA -0.144 4.207 4.350 0.003 0.000 0.191 66 E C 2.160 178.792 176.600 0.053 0.000 0.985 66 E CA 1.368 57.819 56.400 0.085 0.000 0.801 66 E CB -0.171 29.647 29.700 0.196 0.000 0.750 66 E HN 0.578 nan 8.360 nan 0.000 0.452 67 R N 0.174 120.700 120.500 0.043 0.000 2.096 67 R HA -0.077 4.265 4.340 0.003 0.000 0.235 67 R C 2.301 178.625 176.300 0.041 0.000 1.127 67 R CA 1.485 57.616 56.100 0.051 0.000 0.968 67 R CB -0.162 30.182 30.300 0.075 0.000 0.861 67 R HN 0.291 nan 8.270 nan 0.000 0.440 68 E N 0.140 120.357 120.200 0.028 0.000 2.204 68 E HA -0.176 4.176 4.350 0.003 0.000 0.195 68 E C 1.905 178.518 176.600 0.021 0.000 0.990 68 E CA 0.837 57.250 56.400 0.022 0.000 0.821 68 E CB 0.049 29.756 29.700 0.012 0.000 0.750 68 E HN 0.295 nan 8.360 nan 0.000 0.477 69 R N -0.628 119.886 120.500 0.023 0.000 2.193 69 R HA -0.011 4.331 4.340 0.003 0.000 0.213 69 R C 1.330 177.643 176.300 0.023 0.000 1.055 69 R CA 0.679 56.793 56.100 0.023 0.000 0.995 69 R CB 0.185 30.501 30.300 0.027 0.000 0.893 69 R HN 0.244 nan 8.270 nan 0.000 0.459 70 G N 1.771 110.587 108.800 0.027 0.000 2.137 70 G HA2 -0.225 3.737 3.960 0.003 0.000 0.237 70 G HA3 -0.225 3.737 3.960 0.003 0.000 0.237 70 G C 0.535 175.449 174.900 0.023 0.000 1.002 70 G CA 0.386 45.501 45.100 0.026 0.000 0.702 70 G HN 0.509 nan 8.290 nan 0.000 0.515 71 I N -1.097 119.487 120.570 0.023 0.000 3.928 71 I HA 0.334 4.506 4.170 0.003 0.000 0.335 71 I C 0.950 177.075 176.117 0.012 0.000 1.325 71 I CA 0.306 61.615 61.300 0.015 0.000 1.107 71 I CB -0.089 37.917 38.000 0.009 0.000 1.014 71 I HN 0.156 nan 8.210 nan 0.000 0.400 72 T N -1.066 113.503 114.554 0.024 0.000 2.868 72 T HA 0.480 4.832 4.350 0.003 0.000 0.292 72 T C 1.054 175.770 174.700 0.028 0.000 1.028 72 T CA -0.465 61.649 62.100 0.023 0.000 1.059 72 T CB 2.263 71.156 68.868 0.042 0.000 0.991 72 T HN 0.187 nan 8.240 nan 0.000 0.531 73 I N 0.012 120.596 120.570 0.023 0.000 2.404 73 I HA 0.085 4.257 4.170 0.003 0.000 0.231 73 I C 0.588 176.735 176.117 0.050 0.000 1.064 73 I CA -0.074 61.243 61.300 0.029 0.000 1.383 73 I CB -0.444 37.567 38.000 0.019 0.000 1.171 73 I HN 0.528 nan 8.210 nan 0.000 0.422 74 D N 2.090 122.526 120.400 0.061 0.000 2.515 74 D HA 0.048 4.690 4.640 0.003 0.000 0.230 74 D C 0.303 176.677 176.300 0.123 0.000 1.181 74 D CA 0.419 54.476 54.000 0.094 0.000 0.875 74 D CB 0.417 41.283 40.800 0.110 0.000 1.213 74 D HN 0.241 nan 8.370 nan 0.000 0.478 75 I N -2.105 118.534 120.570 0.115 0.000 3.653 75 I HA 0.418 4.589 4.170 0.003 0.000 0.268 75 I C 1.251 177.417 176.117 0.082 0.000 1.287 75 I CA -0.841 60.505 61.300 0.077 0.000 0.839 75 I CB 0.464 38.478 38.000 0.022 0.000 1.644 75 I HN 0.235 nan 8.210 nan 0.000 0.767 76 A N 0.604 123.364 122.820 -0.100 0.000 2.167 76 A HA 0.147 4.469 4.320 0.003 0.000 0.214 76 A C 1.156 178.406 177.584 -0.557 0.000 1.151 76 A CA 0.261 52.043 52.037 -0.425 0.000 0.735 76 A CB -0.596 18.172 19.000 -0.388 0.000 0.802 76 A HN 0.553 nan 8.150 nan 0.000 0.467 77 L N 1.570 122.683 121.223 -0.183 0.000 2.433 77 L HA 0.250 4.592 4.340 0.003 0.000 0.284 77 L C -1.000 175.963 176.870 0.154 0.000 1.120 77 L CA -0.383 54.413 54.840 -0.074 0.000 0.879 77 L CB -0.477 41.575 42.059 -0.013 0.000 1.232 77 L HN 0.303 nan 8.230 nan 0.000 0.454 78 W N 5.892 127.199 121.300 0.012 0.000 2.433 78 W HA 0.541 5.203 4.660 0.003 0.000 0.315 78 W C -0.044 176.509 176.519 0.057 0.000 1.087 78 W CA -1.066 56.302 57.345 0.038 0.000 1.205 78 W CB 0.820 30.310 29.460 0.049 0.000 1.288 78 W HN 0.429 nan 8.180 nan 0.000 0.504 79 K N 2.492 123.066 120.400 0.291 0.000 2.444 79 K HA 0.777 5.099 4.320 0.003 0.000 0.252 79 K C -1.270 175.487 176.600 0.260 0.000 0.993 79 K CA -0.992 55.393 56.287 0.164 0.000 0.847 79 K CB 3.052 35.575 32.500 0.038 0.000 1.340 79 K HN 0.297 nan 8.250 nan 0.000 0.446 80 F N -1.681 118.288 119.950 0.031 0.000 2.708 80 F HA 0.393 4.922 4.527 0.004 0.000 0.309 80 F C -1.293 174.531 175.800 0.039 0.000 1.120 80 F CA -0.982 57.035 58.000 0.028 0.000 0.978 80 F CB 1.075 40.092 39.000 0.027 0.000 1.283 80 F HN 0.391 nan 8.300 nan 0.000 0.439 81 E N 1.035 121.308 120.200 0.121 0.000 2.232 81 E HA 0.670 5.021 4.350 0.003 0.000 0.265 81 E C -0.666 176.030 176.600 0.159 0.000 1.001 81 E CA -0.908 55.514 56.400 0.036 0.000 0.870 81 E CB 2.141 31.877 29.700 0.060 0.000 1.175 81 E HN 0.813 nan 8.360 nan 0.000 0.407 82 T N -2.724 111.894 114.554 0.106 0.000 2.865 82 T HA 0.321 4.673 4.350 0.003 0.000 0.294 82 T C -2.487 172.265 174.700 0.086 0.000 1.119 82 T CA -2.139 60.054 62.100 0.155 0.000 1.007 82 T CB 1.395 70.387 68.868 0.206 0.000 1.225 82 T HN 0.035 nan 8.240 nan 0.000 0.515 83 P HA 0.070 nan 4.420 nan 0.000 0.240 83 P C 0.458 177.741 177.300 -0.029 0.000 1.186 83 P CA 0.871 63.988 63.100 0.029 0.000 0.755 83 P CB -0.020 31.703 31.700 0.039 0.000 0.870 84 K N -3.589 116.772 120.400 -0.065 0.000 2.473 84 K HA 0.050 4.372 4.320 0.003 0.000 0.183 84 K C -0.827 175.588 176.600 -0.308 0.000 1.854 84 K CA -0.029 56.117 56.287 -0.234 0.000 1.084 84 K CB 0.622 32.886 32.500 -0.394 0.000 1.684 84 K HN -0.105 nan 8.250 nan 0.000 0.565 85 Y N 1.639 121.938 120.300 -0.003 0.000 2.462 85 Y HA 0.397 4.949 4.550 0.003 0.000 0.346 85 Y C -0.566 175.273 175.900 -0.103 0.000 0.976 85 Y CA -0.840 57.237 58.100 -0.038 0.000 1.044 85 Y CB 2.025 40.449 38.460 -0.060 0.000 1.230 85 Y HN -0.078 nan 8.280 nan 0.000 0.455 86 Q N 2.884 122.754 119.800 0.117 0.000 2.398 86 Q HA 0.450 4.792 4.340 0.003 0.000 0.251 86 Q C -1.486 174.369 176.000 -0.242 0.000 0.999 86 Q CA -0.442 55.316 55.803 -0.076 0.000 0.874 86 Q CB 1.212 29.940 28.738 -0.016 0.000 1.215 86 Q HN 0.580 nan 8.270 nan 0.000 0.470 87 V N 3.332 122.979 119.914 -0.445 0.000 2.398 87 V HA 0.318 4.440 4.120 0.003 0.000 0.286 87 V C 0.169 176.042 176.094 -0.369 0.000 1.026 87 V CA -0.466 61.514 62.300 -0.534 0.000 0.868 87 V CB 1.824 33.065 31.823 -0.970 0.000 0.982 87 V HN 0.633 nan 8.190 nan 0.000 0.443 88 T N 4.884 119.314 114.554 -0.207 0.000 2.781 88 T HA 0.414 4.766 4.350 0.003 0.000 0.305 88 T C -0.331 174.378 174.700 0.016 0.000 1.001 88 T CA 0.008 62.066 62.100 -0.069 0.000 0.950 88 T CB 1.155 69.977 68.868 -0.078 0.000 0.955 88 T HN 0.459 nan 8.240 nan 0.000 0.471 89 V N 5.532 125.533 119.914 0.145 0.000 2.732 89 V HA 0.658 4.780 4.120 0.003 0.000 0.310 89 V C -1.081 175.104 176.094 0.151 0.000 1.053 89 V CA -0.941 61.480 62.300 0.202 0.000 0.957 89 V CB 1.308 33.371 31.823 0.400 0.000 1.018 89 V HN 0.661 nan 8.190 nan 0.000 0.452 90 I N 4.591 125.218 120.570 0.095 0.000 2.468 90 I HA 0.343 4.515 4.170 0.003 0.000 0.285 90 I C -0.667 175.447 176.117 -0.004 0.000 1.039 90 I CA -0.471 60.827 61.300 -0.003 0.000 1.074 90 I CB 1.551 39.538 38.000 -0.022 0.000 1.228 90 I HN 0.651 nan 8.210 nan 0.000 0.436 91 D N 6.853 127.243 120.400 -0.018 0.000 2.435 91 D HA 0.256 4.897 4.640 0.003 0.000 0.230 91 D C 0.439 176.644 176.300 -0.158 0.000 1.215 91 D CA -0.142 53.859 54.000 0.001 0.000 0.947 91 D CB 0.865 41.734 40.800 0.115 0.000 1.048 91 D HN 0.608 nan 8.370 nan 0.000 0.512 92 A N 5.217 127.930 122.820 -0.179 0.000 2.589 92 A HA 0.056 4.378 4.320 0.003 0.000 0.259 92 A C -2.116 175.242 177.584 -0.377 0.000 1.000 92 A CA -0.333 51.478 52.037 -0.377 0.000 0.847 92 A CB -0.395 18.485 19.000 -0.200 0.000 0.885 92 A HN 0.469 nan 8.150 nan 0.000 0.508 93 P HA 0.269 nan 4.420 nan 0.000 0.274 93 P C 1.200 178.489 177.300 -0.018 0.000 1.237 93 P CA 0.292 63.187 63.100 -0.343 0.000 0.793 93 P CB 1.012 32.426 31.700 -0.477 0.000 0.977 94 G N 0.006 108.849 108.800 0.072 0.000 2.603 94 G HA2 -0.100 3.862 3.960 0.003 0.000 0.214 94 G HA3 -0.100 3.862 3.960 0.003 0.000 0.214 94 G C 0.518 175.526 174.900 0.180 0.000 1.140 94 G CA 0.383 45.568 45.100 0.141 0.000 0.800 94 G HN 0.566 nan 8.290 nan 0.000 0.533 95 H N 1.240 120.360 119.070 0.083 0.000 3.140 95 H HA 0.053 4.611 4.556 0.003 0.000 0.316 95 H C 1.379 176.808 175.328 0.168 0.000 0.986 95 H CA 0.134 56.240 56.048 0.097 0.000 1.397 95 H CB 0.788 30.591 29.762 0.068 0.000 1.377 95 H HN 0.030 nan 8.280 nan 0.000 0.585 96 R N 3.143 123.748 120.500 0.174 0.000 2.148 96 R HA -0.091 4.250 4.340 0.003 0.000 0.227 96 R C 0.970 177.458 176.300 0.314 0.000 1.103 96 R CA 0.662 56.890 56.100 0.214 0.000 0.983 96 R CB 0.021 30.366 30.300 0.075 0.000 0.874 96 R HN 0.649 nan 8.270 nan 0.000 0.451 97 D N 0.061 120.776 120.400 0.524 0.000 2.378 97 D HA -0.101 4.541 4.640 0.003 0.000 0.227 97 D C 1.271 177.702 176.300 0.218 0.000 1.012 97 D CA 0.323 54.497 54.000 0.290 0.000 0.905 97 D CB -0.169 40.755 40.800 0.206 0.000 0.895 97 D HN 0.125 nan 8.370 nan 0.000 0.532 98 F N 1.237 121.264 119.950 0.128 0.000 2.456 98 F HA -0.072 4.457 4.527 0.003 0.000 0.298 98 F C 1.768 177.608 175.800 0.067 0.000 1.104 98 F CA 0.355 58.389 58.000 0.057 0.000 1.435 98 F CB 0.017 39.051 39.000 0.058 0.000 1.078 98 F HN -0.194 nan 8.300 nan 0.000 0.546 99 I N 1.165 121.679 120.570 -0.093 0.000 2.091 99 I HA -0.338 3.833 4.170 0.003 0.000 0.239 99 I C 2.516 178.503 176.117 -0.215 0.000 1.061 99 I CA 1.735 62.921 61.300 -0.190 0.000 1.317 99 I CB -1.532 36.469 38.000 0.002 0.000 1.031 99 I HN 0.219 nan 8.210 nan 0.000 0.401 100 K N 1.000 121.347 120.400 -0.087 0.000 2.103 100 K HA -0.244 4.078 4.320 0.003 0.000 0.207 100 K C 1.897 178.442 176.600 -0.092 0.000 1.048 100 K CA 2.039 58.294 56.287 -0.054 0.000 0.930 100 K CB -0.168 32.339 32.500 0.012 0.000 0.716 100 K HN 0.175 nan 8.250 nan 0.000 0.444 101 N N 0.262 118.891 118.700 -0.119 0.000 2.309 101 N HA -0.097 4.645 4.740 0.003 0.000 0.182 101 N C 1.555 176.954 175.510 -0.185 0.000 1.018 101 N CA 0.835 53.833 53.050 -0.088 0.000 0.876 101 N CB 0.026 38.535 38.487 0.037 0.000 0.972 101 N HN 0.232 nan 8.380 nan 0.000 0.434 102 M N -0.564 118.763 119.600 -0.455 0.000 2.595 102 M HA 0.092 4.573 4.480 0.003 0.000 0.248 102 M C 0.625 176.806 176.300 -0.198 0.000 1.119 102 M CA 0.854 55.887 55.300 -0.445 0.000 1.079 102 M CB 0.201 32.311 32.600 -0.817 0.000 1.472 102 M HN 0.203 nan 8.290 nan 0.000 0.501 103 I N -1.473 119.008 120.570 -0.147 0.000 3.565 103 I HA -0.039 4.133 4.170 0.003 0.000 0.287 103 I C 1.875 177.980 176.117 -0.020 0.000 1.193 103 I CA 0.918 62.173 61.300 -0.074 0.000 1.402 103 I CB 0.178 38.131 38.000 -0.079 0.000 1.284 103 I HN 0.247 nan 8.210 nan 0.000 0.454 104 T N -1.461 113.083 114.554 -0.015 0.000 3.054 104 T HA 0.308 4.660 4.350 0.003 0.000 0.255 104 T C 0.882 175.595 174.700 0.022 0.000 1.035 104 T CA -0.135 61.977 62.100 0.021 0.000 0.941 104 T CB -0.160 68.723 68.868 0.026 0.000 1.026 104 T HN 0.170 nan 8.240 nan 0.000 0.533 105 G N 1.700 110.502 108.800 0.003 0.000 2.588 105 G HA2 0.482 4.444 3.960 0.003 0.000 0.281 105 G HA3 0.482 4.444 3.960 0.003 0.000 0.281 105 G C -0.152 174.761 174.900 0.021 0.000 1.236 105 G CA -0.445 44.663 45.100 0.014 0.000 0.969 105 G HN 0.471 nan 8.290 nan 0.000 0.504 106 T N -1.891 112.675 114.554 0.021 0.000 2.817 106 T HA 0.507 4.859 4.350 0.003 0.000 0.293 106 T C 0.107 174.818 174.700 0.018 0.000 0.964 106 T CA 0.028 62.140 62.100 0.019 0.000 1.085 106 T CB 1.074 69.951 68.868 0.015 0.000 0.921 106 T HN 1.122 nan 8.240 nan 0.000 0.502 107 S N 1.342 117.051 115.700 0.016 0.000 3.576 107 S HA -0.133 4.338 4.470 0.003 0.000 0.658 107 S C -0.215 174.395 174.600 0.018 0.000 0.560 107 S CA -0.351 57.858 58.200 0.015 0.000 1.438 107 S CB -0.710 62.499 63.200 0.014 0.000 0.937 107 S HN 1.033 nan 8.310 nan 0.000 0.998 108 Q N 2.131 121.941 119.800 0.017 0.000 2.304 108 Q HA 0.664 5.006 4.340 0.003 0.000 0.260 108 Q C 0.412 176.424 176.000 0.020 0.000 0.965 108 Q CA 0.619 56.436 55.803 0.025 0.000 0.898 108 Q CB 0.976 29.737 28.738 0.038 0.000 1.196 108 Q HN 0.927 nan 8.270 nan 0.000 0.402 109 A N 3.897 126.732 122.820 0.026 0.000 2.520 109 A HA 0.004 4.325 4.320 0.003 0.000 0.235 109 A C -0.048 177.543 177.584 0.011 0.000 1.065 109 A CA 0.423 52.471 52.037 0.018 0.000 0.764 109 A CB 0.158 19.179 19.000 0.034 0.000 1.002 109 A HN 0.966 nan 8.150 nan 0.000 0.502 110 D N -0.678 119.713 120.400 -0.015 0.000 2.355 110 D HA 0.221 4.862 4.640 0.003 0.000 0.206 110 D C 0.047 176.340 176.300 -0.012 0.000 1.010 110 D CA 0.834 54.820 54.000 -0.023 0.000 0.875 110 D CB 0.405 41.164 40.800 -0.067 0.000 0.966 110 D HN 0.532 nan 8.370 nan 0.000 0.512 111 C N 0.255 119.547 119.300 -0.014 0.000 3.090 111 C HA 0.772 5.234 4.460 0.003 0.000 0.347 111 C C -1.559 173.429 174.990 -0.003 0.000 1.147 111 C CA -0.606 58.406 59.018 -0.011 0.000 1.305 111 C CB 0.577 28.290 27.740 -0.045 0.000 1.692 111 C HN 0.193 nan 8.230 nan 0.000 0.506 112 A N 5.179 127.992 122.820 -0.012 0.000 2.342 112 A HA 0.855 5.177 4.320 0.003 0.000 0.323 112 A C -0.959 176.591 177.584 -0.057 0.000 1.125 112 A CA -0.503 51.529 52.037 -0.009 0.000 0.785 112 A CB 0.698 19.710 19.000 0.021 0.000 1.221 112 A HN 0.861 nan 8.150 nan 0.000 0.463 113 I N 2.612 123.166 120.570 -0.027 0.000 2.339 113 I HA 0.247 4.419 4.170 0.003 0.000 0.290 113 I C -0.699 175.406 176.117 -0.020 0.000 0.994 113 I CA -0.678 60.594 61.300 -0.047 0.000 1.191 113 I CB 1.618 39.606 38.000 -0.021 0.000 1.343 113 I HN 0.546 nan 8.210 nan 0.000 0.458 114 L N 8.624 129.820 121.223 -0.044 0.000 2.255 114 L HA 0.450 4.792 4.340 0.003 0.000 0.289 114 L C -0.473 176.412 176.870 0.024 0.000 1.046 114 L CA -0.064 54.783 54.840 0.012 0.000 0.816 114 L CB 0.316 42.382 42.059 0.011 0.000 1.197 114 L HN 0.324 nan 8.230 nan 0.000 0.427 115 I N 6.865 127.467 120.570 0.054 0.000 2.342 115 I HA 0.328 4.499 4.170 0.003 0.000 0.291 115 I C 0.094 176.259 176.117 0.080 0.000 1.010 115 I CA -0.161 61.174 61.300 0.059 0.000 1.308 115 I CB 1.012 39.050 38.000 0.062 0.000 1.400 115 I HN 0.553 nan 8.210 nan 0.000 0.488 116 I N 4.737 125.358 120.570 0.084 0.000 2.498 116 I HA 0.434 4.606 4.170 0.003 0.000 0.290 116 I C 0.214 176.387 176.117 0.094 0.000 1.032 116 I CA -0.873 60.493 61.300 0.109 0.000 1.073 116 I CB 2.230 40.325 38.000 0.158 0.000 1.251 116 I HN 0.587 nan 8.210 nan 0.000 0.426 117 A N 3.778 126.656 122.820 0.097 0.000 2.409 117 A HA 0.470 4.792 4.320 0.003 0.000 0.267 117 A C 1.198 178.815 177.584 0.055 0.000 1.127 117 A CA 0.002 52.077 52.037 0.062 0.000 0.795 117 A CB 0.440 19.471 19.000 0.052 0.000 1.061 117 A HN 1.012 nan 8.150 nan 0.000 0.502 118 G N 2.482 111.276 108.800 -0.011 0.000 2.598 118 G HA2 0.262 4.224 3.960 0.003 0.000 0.215 118 G HA3 0.262 4.224 3.960 0.003 0.000 0.215 118 G C 0.858 175.730 174.900 -0.046 0.000 1.131 118 G CA 0.549 45.611 45.100 -0.062 0.000 0.785 118 G HN 1.159 nan 8.290 nan 0.000 0.539 119 G N 0.080 108.873 108.800 -0.012 0.000 2.414 119 G HA2 0.269 4.231 3.960 0.003 0.000 0.236 119 G HA3 0.269 4.231 3.960 0.003 0.000 0.236 119 G C 1.268 176.184 174.900 0.027 0.000 1.293 119 G CA 0.176 45.273 45.100 -0.005 0.000 0.869 119 G HN 0.265 nan 8.290 nan 0.000 0.556 120 V N 3.116 123.036 119.914 0.011 0.000 2.215 120 V HA -0.145 3.977 4.120 0.003 0.000 0.246 120 V C 2.945 179.067 176.094 0.047 0.000 1.047 120 V CA 2.279 64.597 62.300 0.030 0.000 0.999 120 V CB -1.609 30.218 31.823 0.006 0.000 0.635 120 V HN 0.757 nan 8.190 nan 0.000 0.450 121 G N -0.477 108.328 108.800 0.008 0.000 2.408 121 G HA2 -0.177 3.785 3.960 0.003 0.000 0.217 121 G HA3 -0.177 3.785 3.960 0.003 0.000 0.217 121 G C 1.423 176.295 174.900 -0.048 0.000 1.150 121 G CA 0.892 45.981 45.100 -0.018 0.000 0.776 121 G HN 0.666 nan 8.290 nan 0.000 0.542 122 E N -0.179 120.000 120.200 -0.035 0.000 2.038 122 E HA -0.176 4.175 4.350 0.003 0.000 0.195 122 E C 2.087 178.627 176.600 -0.101 0.000 1.000 122 E CA 1.094 57.446 56.400 -0.081 0.000 0.803 122 E CB -0.341 29.340 29.700 -0.031 0.000 0.750 122 E HN 0.406 nan 8.360 nan 0.000 0.448 123 F N 2.535 122.401 119.950 -0.139 0.000 2.063 123 F HA -0.301 4.227 4.527 0.003 0.000 0.298 123 F C 2.346 178.039 175.800 -0.178 0.000 1.109 123 F CA 2.187 60.098 58.000 -0.148 0.000 1.212 123 F CB -0.372 38.561 39.000 -0.112 0.000 0.973 123 F HN -0.080 nan 8.300 nan 0.000 0.480 124 E N 0.618 120.580 120.200 -0.396 0.000 2.058 124 E HA -0.186 4.166 4.350 0.003 0.000 0.194 124 E C 2.164 178.512 176.600 -0.419 0.000 0.997 124 E CA 1.720 57.835 56.400 -0.475 0.000 0.801 124 E CB -0.796 28.790 29.700 -0.190 0.000 0.746 124 E HN 0.432 nan 8.360 nan 0.000 0.450 125 A N -0.151 122.471 122.820 -0.330 0.000 2.019 125 A HA -0.014 4.308 4.320 0.003 0.000 0.219 125 A C 2.378 179.707 177.584 -0.426 0.000 1.164 125 A CA 1.659 53.498 52.037 -0.329 0.000 0.644 125 A CB -1.028 17.773 19.000 -0.332 0.000 0.805 125 A HN 0.403 nan 8.150 nan 0.000 0.449 126 G N 0.495 108.993 108.800 -0.502 0.000 2.430 126 G HA2 0.037 3.999 3.960 0.003 0.000 0.216 126 G HA3 0.037 3.999 3.960 0.003 0.000 0.216 126 G C 1.216 175.900 174.900 -0.360 0.000 1.146 126 G CA 0.890 45.763 45.100 -0.379 0.000 0.793 126 G HN 0.843 nan 8.290 nan 0.000 0.537 127 I N -0.490 119.717 120.570 -0.606 0.000 3.826 127 I HA 0.386 4.558 4.170 0.003 0.000 0.319 127 I C 0.787 176.700 176.117 -0.341 0.000 1.394 127 I CA -0.608 60.205 61.300 -0.812 0.000 1.197 127 I CB 0.124 37.422 38.000 -1.170 0.000 1.096 127 I HN -0.057 nan 8.210 nan 0.000 0.409 128 S N 2.170 117.764 115.700 -0.177 0.000 2.568 128 S HA 0.033 4.505 4.470 0.003 0.000 0.282 128 S C 1.448 176.092 174.600 0.073 0.000 1.338 128 S CA -0.069 58.101 58.200 -0.049 0.000 1.045 128 S CB 0.775 63.953 63.200 -0.037 0.000 0.873 128 S HN 0.734 nan 8.310 nan 0.000 0.516 129 K N 2.017 122.461 120.400 0.074 0.000 2.365 129 K HA 0.058 4.380 4.320 0.003 0.000 0.199 129 K C 0.139 176.779 176.600 0.068 0.000 1.045 129 K CA 1.259 57.603 56.287 0.096 0.000 0.962 129 K CB 0.081 32.616 32.500 0.058 0.000 0.759 129 K HN 0.450 nan 8.250 nan 0.000 0.469 130 D N 1.203 121.632 120.400 0.049 0.000 2.462 130 D HA 0.120 4.762 4.640 0.003 0.000 0.221 130 D C 0.143 176.465 176.300 0.036 0.000 1.173 130 D CA 0.003 54.025 54.000 0.037 0.000 0.831 130 D CB 0.843 41.658 40.800 0.026 0.000 1.001 130 D HN 0.383 nan 8.370 nan 0.000 0.499 131 G N 0.611 109.443 108.800 0.053 0.000 2.504 131 G HA2 0.094 4.056 3.960 0.003 0.000 0.288 131 G HA3 0.094 4.056 3.960 0.003 0.000 0.288 131 G C 0.836 175.748 174.900 0.019 0.000 1.182 131 G CA -0.181 44.951 45.100 0.053 0.000 0.894 131 G HN -0.088 nan 8.290 nan 0.000 0.521 132 Q N -0.156 119.626 119.800 -0.030 0.000 2.167 132 Q HA -0.086 4.256 4.340 0.003 0.000 0.202 132 Q C 2.502 178.387 176.000 -0.191 0.000 0.970 132 Q CA 2.360 58.066 55.803 -0.161 0.000 0.855 132 Q CB -0.475 28.153 28.738 -0.184 0.000 0.911 132 Q HN 0.603 nan 8.270 nan 0.000 0.438 133 T N 0.095 114.653 114.554 0.007 0.000 2.652 133 T HA -0.216 4.136 4.350 0.003 0.000 0.267 133 T C 1.659 176.488 174.700 0.214 0.000 1.039 133 T CA 1.620 63.803 62.100 0.139 0.000 1.153 133 T CB -0.303 68.669 68.868 0.173 0.000 0.863 133 T HN 0.376 nan 8.240 nan 0.000 0.428 134 R N 0.880 121.536 120.500 0.259 0.000 2.096 134 R HA -0.104 4.237 4.340 0.003 0.000 0.235 134 R C 2.429 178.791 176.300 0.102 0.000 1.127 134 R CA 1.674 57.925 56.100 0.252 0.000 0.968 134 R CB -0.153 30.297 30.300 0.251 0.000 0.861 134 R HN 0.532 nan 8.270 nan 0.000 0.440 135 E N -0.673 119.553 120.200 0.045 0.000 2.110 135 E HA -0.224 4.128 4.350 0.003 0.000 0.193 135 E C 1.557 178.223 176.600 0.110 0.000 0.988 135 E CA 1.475 57.887 56.400 0.020 0.000 0.804 135 E CB -0.035 29.631 29.700 -0.057 0.000 0.745 135 E HN 0.630 nan 8.360 nan 0.000 0.458 136 H N -0.811 118.330 119.070 0.119 0.000 2.389 136 H HA -0.022 4.536 4.556 0.003 0.000 0.299 136 H C 2.077 177.487 175.328 0.137 0.000 1.081 136 H CA 0.640 56.767 56.048 0.131 0.000 1.345 136 H CB 0.109 29.974 29.762 0.172 0.000 1.393 136 H HN 0.269 nan 8.280 nan 0.000 0.520 137 A N 1.154 124.139 122.820 0.275 0.000 1.877 137 A HA -0.159 4.163 4.320 0.003 0.000 0.216 137 A C 2.267 179.996 177.584 0.243 0.000 1.186 137 A CA 1.375 53.562 52.037 0.251 0.000 0.620 137 A CB -0.705 18.412 19.000 0.194 0.000 0.822 137 A HN 0.332 nan 8.150 nan 0.000 0.443 138 L N -0.158 121.146 121.223 0.135 0.000 2.012 138 L HA -0.141 4.201 4.340 0.003 0.000 0.210 138 L C 2.292 179.240 176.870 0.130 0.000 1.073 138 L CA 1.818 56.712 54.840 0.091 0.000 0.748 138 L CB -0.584 41.490 42.059 0.025 0.000 0.891 138 L HN 0.403 nan 8.230 nan 0.000 0.431 139 L N -0.595 120.696 121.223 0.114 0.000 2.017 139 L HA -0.203 4.138 4.340 0.003 0.000 0.208 139 L C 2.707 179.623 176.870 0.077 0.000 1.073 139 L CA 1.294 56.174 54.840 0.067 0.000 0.745 139 L CB -0.923 41.170 42.059 0.057 0.000 0.894 139 L HN 0.422 nan 8.230 nan 0.000 0.432 140 A N -0.294 122.615 122.820 0.148 0.000 1.908 140 A HA -0.293 4.029 4.320 0.003 0.000 0.218 140 A C 2.163 179.850 177.584 0.171 0.000 1.181 140 A CA 1.812 53.947 52.037 0.164 0.000 0.627 140 A CB -0.871 18.269 19.000 0.234 0.000 0.818 140 A HN 0.403 nan 8.150 nan 0.000 0.445 141 F N 1.319 121.296 119.950 0.046 0.000 2.075 141 F HA -0.143 4.387 4.527 0.003 0.000 0.297 141 F C 2.567 178.273 175.800 -0.156 0.000 1.113 141 F CA 2.334 60.253 58.000 -0.134 0.000 1.218 141 F CB -0.730 38.088 39.000 -0.303 0.000 0.984 141 F HN 0.219 nan 8.300 nan 0.000 0.472 142 T N 1.405 115.941 114.554 -0.030 0.000 2.759 142 T HA -0.188 4.164 4.350 0.003 0.000 0.269 142 T C 1.974 176.472 174.700 -0.335 0.000 1.042 142 T CA 1.670 63.657 62.100 -0.188 0.000 1.140 142 T CB -0.570 68.241 68.868 -0.096 0.000 0.864 142 T HN 0.242 nan 8.240 nan 0.000 0.455 143 L N 0.417 121.499 121.223 -0.234 0.000 2.610 143 L HA 0.218 4.560 4.340 0.003 0.000 0.232 143 L C 1.940 178.716 176.870 -0.156 0.000 1.149 143 L CA 0.451 55.148 54.840 -0.239 0.000 0.872 143 L CB -0.502 41.507 42.059 -0.084 0.000 0.992 143 L HN 0.541 nan 8.230 nan 0.000 0.447 144 G N -0.416 108.248 108.800 -0.226 0.000 2.159 144 G HA2 -0.235 3.727 3.960 0.003 0.000 0.227 144 G HA3 -0.235 3.727 3.960 0.003 0.000 0.227 144 G C 0.220 175.086 174.900 -0.057 0.000 0.986 144 G CA -0.116 44.899 45.100 -0.141 0.000 0.651 144 G HN 0.074 nan 8.290 nan 0.000 0.523 145 V N 2.340 122.250 119.914 -0.006 0.000 2.377 145 V HA 0.225 4.347 4.120 0.003 0.000 0.254 145 V C 1.778 177.969 176.094 0.162 0.000 1.060 145 V CA 0.022 62.374 62.300 0.087 0.000 1.068 145 V CB 0.796 32.702 31.823 0.137 0.000 1.113 145 V HN 0.305 nan 8.190 nan 0.000 0.484 146 R N 2.289 122.854 120.500 0.109 0.000 2.210 146 R HA 0.116 4.458 4.340 0.003 0.000 0.203 146 R C 0.711 177.166 176.300 0.259 0.000 1.010 146 R CA 0.461 56.660 56.100 0.165 0.000 1.008 146 R CB 0.218 30.551 30.300 0.055 0.000 0.923 146 R HN 0.683 nan 8.270 nan 0.000 0.469 147 Q N 0.608 120.502 119.800 0.156 0.000 2.235 147 Q HA 0.466 4.808 4.340 0.003 0.000 0.250 147 Q C -0.880 175.128 176.000 0.014 0.000 0.909 147 Q CA -0.448 55.405 55.803 0.084 0.000 0.910 147 Q CB 1.838 30.594 28.738 0.030 0.000 1.223 147 Q HN -0.085 nan 8.270 nan 0.000 0.432 148 L N 1.812 122.983 121.223 -0.087 0.000 2.465 148 L HA 0.596 4.938 4.340 0.003 0.000 0.257 148 L C -1.992 174.732 176.870 -0.244 0.000 0.988 148 L CA -0.665 54.037 54.840 -0.231 0.000 0.827 148 L CB 2.139 43.884 42.059 -0.522 0.000 1.397 148 L HN 0.514 nan 8.230 nan 0.000 0.410 149 I N 3.923 124.342 120.570 -0.252 0.000 2.582 149 I HA 0.508 4.680 4.170 0.003 0.000 0.292 149 I C -0.839 175.103 176.117 -0.291 0.000 1.066 149 I CA -0.684 60.441 61.300 -0.291 0.000 1.053 149 I CB 2.041 39.901 38.000 -0.232 0.000 1.241 149 I HN 0.308 nan 8.210 nan 0.000 0.421 150 V N 4.756 124.438 119.914 -0.386 0.000 2.459 150 V HA 0.765 4.887 4.120 0.003 0.000 0.295 150 V C 0.108 176.129 176.094 -0.123 0.000 1.029 150 V CA -0.578 61.549 62.300 -0.289 0.000 0.874 150 V CB 1.802 33.316 31.823 -0.515 0.000 0.985 150 V HN 0.869 nan 8.190 nan 0.000 0.438 151 A N 4.790 127.597 122.820 -0.022 0.000 2.340 151 A HA 0.703 5.025 4.320 0.003 0.000 0.297 151 A C -0.723 176.909 177.584 0.081 0.000 1.195 151 A CA -0.460 51.600 52.037 0.038 0.000 0.769 151 A CB 1.252 20.256 19.000 0.006 0.000 1.163 151 A HN 0.642 nan 8.150 nan 0.000 0.472 152 V N 4.144 124.146 119.914 0.146 0.000 2.352 152 V HA 0.089 4.211 4.120 0.003 0.000 0.253 152 V C 0.594 176.706 176.094 0.031 0.000 1.083 152 V CA -0.382 61.992 62.300 0.124 0.000 0.993 152 V CB -0.246 31.726 31.823 0.248 0.000 1.111 152 V HN 0.883 nan 8.190 nan 0.000 0.490 153 N N 3.646 122.353 118.700 0.011 0.000 2.413 153 N HA 0.251 4.993 4.740 0.003 0.000 0.266 153 N C 0.561 176.030 175.510 -0.068 0.000 1.238 153 N CA -0.393 52.642 53.050 -0.024 0.000 0.972 153 N CB 0.423 38.922 38.487 0.020 0.000 1.210 153 N HN 0.568 nan 8.380 nan 0.000 0.547 154 K N 0.011 120.367 120.400 -0.072 0.000 3.129 154 K HA -0.167 4.155 4.320 0.003 0.000 0.273 154 K C 0.529 176.996 176.600 -0.223 0.000 1.123 154 K CA 0.261 56.492 56.287 -0.094 0.000 0.800 154 K CB -1.076 31.395 32.500 -0.049 0.000 1.238 154 K HN 0.492 nan 8.250 nan 0.000 0.492 155 M N 0.798 120.138 119.600 -0.434 0.000 2.446 155 M HA -0.129 4.353 4.480 0.003 0.000 0.263 155 M C 1.804 177.558 176.300 -0.910 0.000 1.066 155 M CA 1.748 56.559 55.300 -0.816 0.000 1.087 155 M CB -0.719 30.943 32.600 -1.565 0.000 1.406 155 M HN 0.336 nan 8.290 nan 0.000 0.459 156 D N -0.783 119.334 120.400 -0.471 0.000 2.123 156 D HA -0.104 4.538 4.640 0.003 0.000 0.200 156 D C 1.708 177.978 176.300 -0.050 0.000 0.976 156 D CA 1.623 55.575 54.000 -0.080 0.000 0.831 156 D CB -0.765 40.131 40.800 0.159 0.000 0.974 156 D HN 0.404 nan 8.370 nan 0.000 0.469 157 S N 0.687 116.336 115.700 -0.085 0.000 2.469 157 S HA -0.106 4.366 4.470 0.003 0.000 0.238 157 S C 1.864 176.435 174.600 -0.047 0.000 0.998 157 S CA 1.000 59.168 58.200 -0.054 0.000 0.957 157 S CB -0.716 62.448 63.200 -0.059 0.000 0.764 157 S HN 0.326 nan 8.310 nan 0.000 0.514 158 V N -2.418 117.448 119.914 -0.081 0.000 3.121 158 V HA 0.475 4.596 4.120 0.003 0.000 0.344 158 V C 0.421 176.520 176.094 0.009 0.000 1.390 158 V CA -0.611 61.660 62.300 -0.049 0.000 1.177 158 V CB -1.180 30.596 31.823 -0.078 0.000 1.163 158 V HN 0.403 nan 8.190 nan 0.000 0.484 159 K N -0.835 119.600 120.400 0.059 0.000 3.130 159 K HA -0.273 4.048 4.320 0.003 0.000 0.282 159 K C -0.086 176.730 176.600 0.360 0.000 1.145 159 K CA 1.211 57.615 56.287 0.195 0.000 0.831 159 K CB -2.006 30.575 32.500 0.135 0.000 1.226 159 K HN 0.692 nan 8.250 nan 0.000 0.478 160 W N -0.285 121.082 121.300 0.112 0.000 4.849 160 W HA -0.208 4.453 4.660 0.003 0.000 0.358 160 W C 0.204 176.913 176.519 0.316 0.000 1.331 160 W CA 1.211 58.682 57.345 0.210 0.000 0.844 160 W CB -1.916 27.648 29.460 0.174 0.000 2.434 160 W HN 0.401 nan 8.180 nan 0.000 1.458 161 D N 0.363 120.915 120.400 0.255 0.000 2.401 161 D HA 0.060 4.702 4.640 0.003 0.000 0.254 161 D C 1.444 177.670 176.300 -0.125 0.000 1.192 161 D CA 0.885 54.936 54.000 0.086 0.000 0.885 161 D CB 0.774 41.583 40.800 0.015 0.000 1.147 161 D HN 0.374 nan 8.370 nan 0.000 0.478 162 E N 2.567 122.420 120.200 -0.579 0.000 2.058 162 E HA -0.263 4.089 4.350 0.003 0.000 0.194 162 E C 1.557 177.846 176.600 -0.517 0.000 0.997 162 E CA 1.115 56.768 56.400 -1.245 0.000 0.801 162 E CB -0.002 28.726 29.700 -1.621 0.000 0.746 162 E HN 0.491 nan 8.360 nan 0.000 0.450 163 S N 0.144 115.651 115.700 -0.321 0.000 2.374 163 S HA -0.235 4.237 4.470 0.003 0.000 0.227 163 S C 2.071 176.575 174.600 -0.160 0.000 1.037 163 S CA 1.736 59.818 58.200 -0.197 0.000 1.024 163 S CB -0.323 62.795 63.200 -0.137 0.000 0.861 163 S HN 0.205 nan 8.310 nan 0.000 0.456 164 R N 0.274 120.696 120.500 -0.129 0.000 2.115 164 R HA 0.022 4.364 4.340 0.003 0.000 0.230 164 R C 1.868 178.100 176.300 -0.113 0.000 1.111 164 R CA 1.697 57.728 56.100 -0.114 0.000 0.976 164 R CB -1.382 28.870 30.300 -0.079 0.000 0.870 164 R HN 0.545 nan 8.270 nan 0.000 0.445 165 F N 1.103 120.921 119.950 -0.219 0.000 2.146 165 F HA -0.105 4.424 4.527 0.003 0.000 0.298 165 F C 1.902 177.601 175.800 -0.168 0.000 1.096 165 F CA 1.730 59.634 58.000 -0.160 0.000 1.275 165 F CB -0.277 38.679 39.000 -0.072 0.000 1.008 165 F HN 0.125 nan 8.300 nan 0.000 0.480 166 Q N -0.100 119.521 119.800 -0.298 0.000 2.079 166 Q HA -0.179 4.163 4.340 0.003 0.000 0.200 166 Q C 2.118 177.905 176.000 -0.355 0.000 0.974 166 Q CA 1.610 57.198 55.803 -0.358 0.000 0.840 166 Q CB -0.213 28.404 28.738 -0.202 0.000 0.898 166 Q HN 0.396 nan 8.270 nan 0.000 0.430 167 E N 0.575 120.606 120.200 -0.281 0.000 2.077 167 E HA -0.163 4.189 4.350 0.003 0.000 0.193 167 E C 2.057 178.447 176.600 -0.350 0.000 0.989 167 E CA 0.746 56.996 56.400 -0.251 0.000 0.800 167 E CB -0.155 29.429 29.700 -0.193 0.000 0.746 167 E HN 0.344 nan 8.360 nan 0.000 0.452 168 I N 0.989 121.275 120.570 -0.473 0.000 2.163 168 I HA -0.224 3.947 4.170 0.003 0.000 0.243 168 I C 2.521 178.355 176.117 -0.471 0.000 1.085 168 I CA 0.927 61.833 61.300 -0.657 0.000 1.347 168 I CB -1.235 36.419 38.000 -0.577 0.000 1.044 168 I HN -0.052 nan 8.210 nan 0.000 0.408 169 V N 0.756 120.340 119.914 -0.551 0.000 2.343 169 V HA -0.280 3.842 4.120 0.003 0.000 0.247 169 V C 2.548 178.354 176.094 -0.480 0.000 1.051 169 V CA 1.783 63.693 62.300 -0.649 0.000 1.036 169 V CB -0.733 30.524 31.823 -0.944 0.000 0.654 169 V HN 0.371 nan 8.190 nan 0.000 0.451 170 K N -0.316 119.884 120.400 -0.333 0.000 2.062 170 K HA -0.128 4.194 4.320 0.003 0.000 0.205 170 K C 2.224 178.794 176.600 -0.050 0.000 1.051 170 K CA 1.410 57.586 56.287 -0.185 0.000 0.941 170 K CB -0.100 32.310 32.500 -0.150 0.000 0.719 170 K HN 0.566 nan 8.250 nan 0.000 0.440 171 E N -0.410 119.783 120.200 -0.012 0.000 2.072 171 E HA -0.133 4.218 4.350 0.003 0.000 0.191 171 E C 1.926 178.690 176.600 0.273 0.000 0.985 171 E CA 1.388 57.887 56.400 0.165 0.000 0.801 171 E CB -0.055 29.841 29.700 0.326 0.000 0.750 171 E HN 0.237 nan 8.360 nan 0.000 0.452 172 T N 0.857 115.570 114.554 0.265 0.000 2.788 172 T HA -0.101 4.251 4.350 0.003 0.000 0.268 172 T C 2.121 177.057 174.700 0.394 0.000 1.044 172 T CA 1.219 63.545 62.100 0.377 0.000 1.139 172 T CB -0.113 68.986 68.868 0.386 0.000 0.867 172 T HN 0.037 nan 8.240 nan 0.000 0.454 173 S N 1.456 117.312 115.700 0.261 0.000 2.402 173 S HA -0.097 4.375 4.470 0.003 0.000 0.229 173 S C 2.026 176.743 174.600 0.195 0.000 1.021 173 S CA 0.944 59.298 58.200 0.257 0.000 0.974 173 S CB -0.375 62.872 63.200 0.078 0.000 0.800 173 S HN 0.512 nan 8.310 nan 0.000 0.484 174 N N 1.162 119.964 118.700 0.169 0.000 2.106 174 N HA -0.071 4.671 4.740 0.003 0.000 0.188 174 N C 1.462 177.072 175.510 0.166 0.000 1.029 174 N CA 1.156 54.287 53.050 0.136 0.000 0.848 174 N CB -0.480 38.079 38.487 0.119 0.000 1.007 174 N HN 0.309 nan 8.380 nan 0.000 0.423 175 F N 1.910 121.906 119.950 0.077 0.000 2.091 175 F HA -0.159 4.370 4.527 0.003 0.000 0.299 175 F C 2.007 177.845 175.800 0.063 0.000 1.103 175 F CA 1.931 59.967 58.000 0.059 0.000 1.228 175 F CB -0.531 38.513 39.000 0.074 0.000 0.984 175 F HN 0.258 nan 8.300 nan 0.000 0.477 176 I N -1.508 119.135 120.570 0.122 0.000 2.546 176 I HA -0.129 4.043 4.170 0.003 0.000 0.255 176 I C 2.301 178.419 176.117 0.002 0.000 1.163 176 I CA 1.391 62.708 61.300 0.028 0.000 1.457 176 I CB -0.801 37.302 38.000 0.171 0.000 1.092 176 I HN 0.142 nan 8.210 nan 0.000 0.434 177 K N 1.926 122.341 120.400 0.026 0.000 2.097 177 K HA -0.128 4.194 4.320 0.003 0.000 0.206 177 K C 2.090 178.617 176.600 -0.123 0.000 1.049 177 K CA 1.356 57.634 56.287 -0.015 0.000 0.933 177 K CB 0.033 32.550 32.500 0.028 0.000 0.717 177 K HN 0.345 nan 8.250 nan 0.000 0.442 178 K N 0.127 120.442 120.400 -0.140 0.000 2.211 178 K HA -0.080 4.242 4.320 0.003 0.000 0.203 178 K C 1.868 178.293 176.600 -0.291 0.000 1.050 178 K CA 1.075 57.253 56.287 -0.181 0.000 0.945 178 K CB 0.133 32.541 32.500 -0.153 0.000 0.732 178 K HN 0.024 nan 8.250 nan 0.000 0.451 179 V N -0.303 119.383 119.914 -0.379 0.000 2.453 179 V HA -0.050 4.071 4.120 0.003 0.000 0.247 179 V C 1.580 177.114 176.094 -0.934 0.000 1.048 179 V CA 1.789 63.787 62.300 -0.503 0.000 1.049 179 V CB 0.039 31.640 31.823 -0.370 0.000 0.672 179 V HN 0.647 nan 8.190 nan 0.000 0.457 180 G N -2.438 105.838 108.800 -0.875 0.000 2.370 180 G HA2 -0.139 3.823 3.960 0.003 0.000 0.174 180 G HA3 -0.139 3.823 3.960 0.003 0.000 0.174 180 G C -0.208 174.265 174.900 -0.711 0.000 1.002 180 G CA -0.550 43.875 45.100 -1.125 0.000 0.730 180 G HN 0.338 nan 8.290 nan 0.000 0.497 181 Y N 0.993 121.102 120.300 -0.319 0.000 2.304 181 Y HA 0.578 5.130 4.550 0.003 0.000 0.327 181 Y C 0.615 176.527 175.900 0.019 0.000 1.209 181 Y CA -0.632 57.457 58.100 -0.019 0.000 1.299 181 Y CB 1.010 39.470 38.460 -0.000 0.000 1.249 181 Y HN 0.146 nan 8.280 nan 0.000 0.519 182 N N 3.507 122.354 118.700 0.246 0.000 2.426 182 N HA 0.280 5.022 4.740 0.003 0.000 0.257 182 N C -2.337 173.294 175.510 0.202 0.000 1.002 182 N CA -2.386 50.770 53.050 0.176 0.000 0.942 182 N CB 1.474 40.048 38.487 0.145 0.000 1.112 182 N HN 0.176 nan 8.380 nan 0.000 0.499 183 P HA -0.152 nan 4.420 nan 0.000 0.216 183 P C 0.776 178.251 177.300 0.292 0.000 1.150 183 P CA 1.186 64.463 63.100 0.295 0.000 0.843 183 P CB 0.316 32.179 31.700 0.271 0.000 0.787 184 K N -0.819 119.703 120.400 0.203 0.000 2.442 184 K HA -0.033 4.289 4.320 0.003 0.000 0.198 184 K C 1.473 178.181 176.600 0.180 0.000 1.044 184 K CA 1.516 57.913 56.287 0.183 0.000 0.948 184 K CB -1.099 31.481 32.500 0.133 0.000 0.762 184 K HN 0.336 nan 8.250 nan 0.000 0.472 185 T N -2.961 111.694 114.554 0.168 0.000 3.054 185 T HA 0.188 4.540 4.350 0.003 0.000 0.255 185 T C 0.482 175.239 174.700 0.096 0.000 1.035 185 T CA -0.415 61.768 62.100 0.138 0.000 0.941 185 T CB 0.220 69.168 68.868 0.133 0.000 1.026 185 T HN -0.250 nan 8.240 nan 0.000 0.533 186 V N 3.196 123.166 119.914 0.095 0.000 2.370 186 V HA 0.441 4.562 4.120 0.003 0.000 0.283 186 V C -2.695 173.319 176.094 -0.133 0.000 1.023 186 V CA -2.389 59.852 62.300 -0.099 0.000 0.857 186 V CB 1.448 33.112 31.823 -0.265 0.000 0.985 186 V HN 0.137 nan 8.190 nan 0.000 0.443 187 P HA 0.316 nan 4.420 nan 0.000 0.282 187 P C -0.893 176.264 177.300 -0.239 0.000 1.262 187 P CA -0.090 62.919 63.100 -0.152 0.000 0.773 187 P CB 0.205 31.505 31.700 -0.668 0.000 0.879 188 F N 2.831 122.880 119.950 0.166 0.000 2.313 188 F HA 0.241 4.770 4.527 0.003 0.000 0.369 188 F C 0.274 176.309 175.800 0.393 0.000 1.109 188 F CA -0.554 57.577 58.000 0.218 0.000 1.132 188 F CB 0.679 39.797 39.000 0.197 0.000 1.291 188 F HN -0.008 nan 8.300 nan 0.000 0.496 189 V N 5.973 126.078 119.914 0.319 0.000 2.394 189 V HA 0.395 4.517 4.120 0.003 0.000 0.282 189 V C -2.152 174.079 176.094 0.228 0.000 1.031 189 V CA -1.888 60.597 62.300 0.308 0.000 0.881 189 V CB 1.486 33.374 31.823 0.109 0.000 0.982 189 V HN 0.424 nan 8.190 nan 0.000 0.451 190 P HA 0.475 nan 4.420 nan 0.000 0.297 190 P C -0.904 176.311 177.300 -0.141 0.000 1.331 190 P CA -0.106 62.899 63.100 -0.158 0.000 0.803 190 P CB 1.791 33.081 31.700 -0.682 0.000 0.929 191 I N 0.187 120.700 120.570 -0.095 0.000 3.567 191 I HA 0.736 4.908 4.170 0.003 0.000 0.302 191 I C -1.302 174.792 176.117 -0.038 0.000 1.158 191 I CA -1.564 59.734 61.300 -0.003 0.000 1.027 191 I CB 1.388 39.396 38.000 0.012 0.000 1.363 191 I HN 0.296 nan 8.210 nan 0.000 0.480 192 S N 0.073 115.809 115.700 0.061 0.000 2.423 192 S HA 0.518 4.990 4.470 0.003 0.000 0.213 192 S C 0.697 175.349 174.600 0.087 0.000 1.131 192 S CA 0.059 58.316 58.200 0.094 0.000 1.155 192 S CB 0.065 63.399 63.200 0.223 0.000 1.202 192 S HN 1.209 nan 8.310 nan 0.000 0.441 193 G N 3.607 112.448 108.800 0.068 0.000 2.507 193 G HA2 -0.206 3.756 3.960 0.003 0.000 0.221 193 G HA3 -0.206 3.756 3.960 0.003 0.000 0.221 193 G C 1.207 176.182 174.900 0.126 0.000 1.119 193 G CA 0.902 46.027 45.100 0.041 0.000 0.751 193 G HN 0.732 nan 8.290 nan 0.000 0.574 194 W N 1.334 122.670 121.300 0.060 0.000 2.444 194 W HA 0.027 4.689 4.660 0.003 0.000 0.308 194 W C 1.691 178.289 176.519 0.131 0.000 1.183 194 W CA 1.123 58.536 57.345 0.114 0.000 1.340 194 W CB -0.113 29.404 29.460 0.095 0.000 1.138 194 W HN 0.182 nan 8.180 nan 0.000 0.510 195 N N -0.256 118.656 118.700 0.353 0.000 2.422 195 N HA 0.021 4.763 4.740 0.003 0.000 0.181 195 N C 1.522 177.109 175.510 0.129 0.000 1.080 195 N CA 1.459 54.657 53.050 0.247 0.000 0.893 195 N CB -0.098 38.558 38.487 0.282 0.000 0.973 195 N HN 0.271 nan 8.380 nan 0.000 0.456 196 G N 1.373 110.209 108.800 0.060 0.000 2.157 196 G HA2 -0.242 3.720 3.960 0.003 0.000 0.248 196 G HA3 -0.242 3.720 3.960 0.003 0.000 0.248 196 G C -0.748 174.148 174.900 -0.007 0.000 0.979 196 G CA -0.020 45.047 45.100 -0.054 0.000 0.650 196 G HN 0.334 nan 8.290 nan 0.000 0.529 197 D N 0.952 121.400 120.400 0.079 0.000 2.450 197 D HA 0.404 5.046 4.640 0.003 0.000 0.247 197 D C 1.185 177.540 176.300 0.091 0.000 1.162 197 D CA 0.346 54.404 54.000 0.097 0.000 0.879 197 D CB 0.293 41.249 40.800 0.260 0.000 1.163 197 D HN 0.176 nan 8.370 nan 0.000 0.472 198 N N 1.714 120.443 118.700 0.048 0.000 2.714 198 N HA -0.202 4.540 4.740 0.003 0.000 0.250 198 N C 0.328 175.876 175.510 0.064 0.000 1.117 198 N CA 0.521 53.616 53.050 0.075 0.000 0.719 198 N CB -0.330 38.197 38.487 0.067 0.000 1.081 198 N HN 0.493 nan 8.380 nan 0.000 0.557 199 M N -0.673 118.931 119.600 0.007 0.000 2.384 199 M HA 0.210 4.692 4.480 0.003 0.000 0.258 199 M C 1.938 178.249 176.300 0.018 0.000 1.130 199 M CA 1.153 56.425 55.300 -0.047 0.000 1.187 199 M CB -0.076 32.378 32.600 -0.243 0.000 1.307 199 M HN 0.164 nan 8.290 nan 0.000 0.468 200 I N -1.769 118.822 120.570 0.035 0.000 4.456 200 I HA 0.121 4.293 4.170 0.003 0.000 0.329 200 I C -0.301 175.854 176.117 0.063 0.000 1.313 200 I CA 0.131 61.469 61.300 0.064 0.000 1.205 200 I CB 0.907 38.946 38.000 0.066 0.000 1.179 200 I HN 0.158 nan 8.210 nan 0.000 0.419 201 E N 1.104 121.335 120.200 0.051 0.000 2.340 201 E HA 0.634 4.986 4.350 0.003 0.000 0.273 201 E C -0.727 175.892 176.600 0.032 0.000 0.891 201 E CA -0.783 55.639 56.400 0.037 0.000 0.757 201 E CB 2.496 32.209 29.700 0.022 0.000 1.231 201 E HN 0.116 nan 8.360 nan 0.000 0.439 202 A N 1.602 124.436 122.820 0.024 0.000 2.498 202 A HA 0.187 4.509 4.320 0.003 0.000 0.239 202 A C 0.438 177.996 177.584 -0.044 0.000 1.068 202 A CA 0.191 52.241 52.037 0.022 0.000 0.766 202 A CB 0.475 19.479 19.000 0.008 0.000 1.003 202 A HN 0.491 nan 8.150 nan 0.000 0.497 203 T N -0.401 114.096 114.554 -0.094 0.000 2.816 203 T HA 0.426 4.778 4.350 0.003 0.000 0.282 203 T C 1.187 175.717 174.700 -0.283 0.000 0.993 203 T CA 0.480 62.431 62.100 -0.249 0.000 0.994 203 T CB 0.458 69.024 68.868 -0.502 0.000 1.025 203 T HN 1.180 nan 8.240 nan 0.000 0.529 204 T N -0.470 113.871 114.554 -0.355 0.000 3.170 204 T HA 0.299 4.651 4.350 0.003 0.000 0.288 204 T C 0.674 175.138 174.700 -0.394 0.000 0.992 204 T CA -0.531 61.389 62.100 -0.300 0.000 0.909 204 T CB -0.065 68.687 68.868 -0.193 0.000 1.133 204 T HN 0.512 nan 8.240 nan 0.000 0.530 205 N N 1.806 120.100 118.700 -0.677 0.000 2.230 205 N HA 0.405 5.147 4.740 0.003 0.000 0.202 205 N C 0.116 175.198 175.510 -0.714 0.000 1.119 205 N CA 0.153 52.737 53.050 -0.776 0.000 0.851 205 N CB 1.177 38.932 38.487 -1.220 0.000 0.990 205 N HN 0.606 nan 8.380 nan 0.000 0.497 206 A N 0.801 123.225 122.820 -0.661 0.000 3.156 206 A HA 0.437 4.758 4.320 0.003 0.000 0.311 206 A C -2.033 175.178 177.584 -0.623 0.000 1.129 206 A CA -0.860 50.798 52.037 -0.633 0.000 0.809 206 A CB 0.923 19.391 19.000 -0.887 0.000 1.257 206 A HN -0.172 nan 8.150 nan 0.000 0.491 207 P HA -0.201 nan 4.420 nan 0.000 0.217 207 P C 1.654 178.899 177.300 -0.092 0.000 1.148 207 P CA 1.702 64.716 63.100 -0.143 0.000 0.828 207 P CB -0.079 31.609 31.700 -0.020 0.000 0.783 208 W N -1.479 119.859 121.300 0.064 0.000 2.392 208 W HA -0.097 4.564 4.660 0.003 0.000 0.279 208 W C 0.430 177.020 176.519 0.118 0.000 1.225 208 W CA -0.222 57.173 57.345 0.084 0.000 1.233 208 W CB -1.862 27.660 29.460 0.103 0.000 1.122 208 W HN -0.023 nan 8.180 nan 0.000 0.561 209 Y N 4.215 124.079 120.300 -0.726 0.000 2.677 209 Y HA 0.084 4.635 4.550 0.003 0.000 0.335 209 Y C 1.012 176.789 175.900 -0.206 0.000 1.162 209 Y CA 0.295 58.028 58.100 -0.613 0.000 1.483 209 Y CB 0.598 38.457 38.460 -1.002 0.000 1.209 209 Y HN -0.253 nan 8.280 nan 0.000 0.528 210 K N 4.219 124.354 120.400 -0.443 0.000 2.358 210 K HA 0.391 4.713 4.320 0.003 0.000 0.197 210 K C 0.143 176.346 176.600 -0.662 0.000 1.025 210 K CA 0.571 56.601 56.287 -0.428 0.000 1.104 210 K CB 0.253 32.667 32.500 -0.144 0.000 0.855 210 K HN 0.971 nan 8.250 nan 0.000 0.531 211 G N 0.482 108.481 108.800 -1.334 0.000 2.612 211 G HA2 -0.143 3.819 3.960 0.003 0.000 0.686 211 G HA3 -0.143 3.819 3.960 0.003 0.000 0.686 211 G C -0.756 174.039 174.900 -0.175 0.000 1.274 211 G CA -0.601 43.944 45.100 -0.926 0.000 0.849 211 G HN 0.152 nan 8.290 nan 0.000 0.595 212 W N 0.434 121.812 121.300 0.130 0.000 2.260 212 W HA 0.838 5.499 4.660 0.003 0.000 0.366 212 W C 0.116 176.729 176.519 0.157 0.000 1.315 212 W CA -0.076 57.419 57.345 0.250 0.000 1.458 212 W CB 0.811 30.456 29.460 0.309 0.000 1.255 212 W HN 1.095 nan 8.180 nan 0.000 0.671 213 E N 0.579 121.205 120.200 0.709 0.000 2.401 213 E HA 0.568 4.920 4.350 0.003 0.000 0.280 213 E C -1.877 175.034 176.600 0.517 0.000 1.039 213 E CA -1.177 55.523 56.400 0.500 0.000 0.814 213 E CB 2.250 32.076 29.700 0.210 0.000 1.275 213 E HN 0.526 nan 8.360 nan 0.000 0.448 214 K N 0.870 121.514 120.400 0.407 0.000 2.557 214 K HA 0.388 4.710 4.320 0.003 0.000 0.261 214 K C -1.274 175.453 176.600 0.212 0.000 0.932 214 K CA -0.928 55.535 56.287 0.293 0.000 0.829 214 K CB 2.143 34.801 32.500 0.264 0.000 1.358 214 K HN 0.492 nan 8.250 nan 0.000 0.430 215 E N 1.810 122.110 120.200 0.168 0.000 2.331 215 E HA 0.233 4.585 4.350 0.003 0.000 0.272 215 E C -0.322 176.350 176.600 0.120 0.000 1.036 215 E CA -0.532 55.946 56.400 0.130 0.000 0.864 215 E CB 1.490 31.258 29.700 0.113 0.000 1.035 215 E HN 0.744 nan 8.360 nan 0.000 0.408 216 T N -1.661 112.955 114.554 0.104 0.000 2.864 216 T HA 0.233 4.585 4.350 0.003 0.000 0.289 216 T C 0.829 175.574 174.700 0.075 0.000 1.082 216 T CA -1.004 61.152 62.100 0.093 0.000 1.009 216 T CB 1.359 70.286 68.868 0.098 0.000 1.234 216 T HN 0.540 nan 8.240 nan 0.000 0.526 217 K N 0.228 120.668 120.400 0.066 0.000 2.211 217 K HA 0.053 4.375 4.320 0.003 0.000 0.204 217 K C 1.787 178.417 176.600 0.049 0.000 1.047 217 K CA 1.392 57.711 56.287 0.053 0.000 0.935 217 K CB -0.434 32.094 32.500 0.047 0.000 0.728 217 K HN 0.552 nan 8.250 nan 0.000 0.452 218 A N 0.929 123.781 122.820 0.053 0.000 2.348 218 A HA 0.473 4.795 4.320 0.003 0.000 0.224 218 A C 0.739 178.352 177.584 0.048 0.000 1.227 218 A CA 0.302 52.367 52.037 0.046 0.000 0.885 218 A CB 0.275 19.302 19.000 0.045 0.000 0.933 218 A HN 0.598 nan 8.150 nan 0.000 0.506 219 G N -1.807 107.028 108.800 0.058 0.000 2.320 219 G HA2 0.300 4.262 3.960 0.003 0.000 0.274 219 G HA3 0.300 4.262 3.960 0.003 0.000 0.274 219 G C -1.280 173.666 174.900 0.075 0.000 1.324 219 G CA -0.195 44.940 45.100 0.058 0.000 0.957 219 G HN 0.620 nan 8.290 nan 0.000 0.481 220 V N 0.288 120.246 119.914 0.073 0.000 2.394 220 V HA 0.621 4.742 4.120 0.003 0.000 0.282 220 V C 0.362 176.512 176.094 0.093 0.000 1.031 220 V CA -0.697 61.658 62.300 0.093 0.000 0.881 220 V CB 1.192 33.064 31.823 0.081 0.000 0.982 220 V HN 0.746 nan 8.190 nan 0.000 0.451 221 V N 5.654 125.657 119.914 0.148 0.000 2.435 221 V HA 0.511 4.633 4.120 0.003 0.000 0.290 221 V C 0.127 176.295 176.094 0.122 0.000 1.030 221 V CA -0.689 61.703 62.300 0.153 0.000 0.881 221 V CB 1.640 33.613 31.823 0.250 0.000 0.983 221 V HN 0.884 nan 8.190 nan 0.000 0.445 222 K N 2.227 122.523 120.400 -0.173 0.000 2.352 222 K HA 0.922 5.244 4.320 0.003 0.000 0.240 222 K C -0.058 175.800 176.600 -1.237 0.000 1.017 222 K CA -0.687 55.230 56.287 -0.617 0.000 0.851 222 K CB 2.534 34.822 32.500 -0.354 0.000 1.261 222 K HN 0.894 nan 8.250 nan 0.000 0.451 223 G N -0.111 107.560 108.800 -1.881 0.000 2.488 223 G HA2 0.234 4.196 3.960 0.003 0.000 0.301 223 G HA3 0.234 4.196 3.960 0.003 0.000 0.301 223 G C -0.698 173.582 174.900 -1.034 0.000 1.339 223 G CA -0.448 43.816 45.100 -1.393 0.000 0.803 223 G HN 0.366 nan 8.290 nan 0.000 0.482 224 K N -1.037 119.216 120.400 -0.245 0.000 2.485 224 K HA 0.200 4.522 4.320 0.003 0.000 0.200 224 K C 1.225 178.093 176.600 0.447 0.000 1.352 224 K CA 1.063 57.412 56.287 0.104 0.000 0.953 224 K CB 0.570 33.105 32.500 0.057 0.000 1.387 224 K HN 0.750 nan 8.250 nan 0.000 0.512 225 T N -0.593 114.205 114.554 0.405 0.000 2.944 225 T HA 0.290 4.642 4.350 0.003 0.000 0.284 225 T C 1.162 176.092 174.700 0.384 0.000 1.010 225 T CA -0.716 61.590 62.100 0.344 0.000 1.025 225 T CB 1.489 70.481 68.868 0.208 0.000 1.079 225 T HN -0.083 nan 8.240 nan 0.000 0.516 226 L N 1.315 122.658 121.223 0.199 0.000 2.093 226 L HA 0.129 4.470 4.340 0.003 0.000 0.208 226 L C 2.103 179.044 176.870 0.119 0.000 1.085 226 L CA 1.484 56.383 54.840 0.098 0.000 0.755 226 L CB -1.404 40.674 42.059 0.032 0.000 0.904 226 L HN 0.768 nan 8.230 nan 0.000 0.435 227 L N -0.043 121.267 121.223 0.145 0.000 2.012 227 L HA -0.220 4.122 4.340 0.003 0.000 0.210 227 L C 2.404 179.407 176.870 0.222 0.000 1.073 227 L CA 1.886 56.830 54.840 0.174 0.000 0.748 227 L CB -0.853 41.298 42.059 0.153 0.000 0.891 227 L HN 0.413 nan 8.230 nan 0.000 0.431 228 E N -0.577 119.789 120.200 0.276 0.000 2.118 228 E HA -0.254 4.098 4.350 0.003 0.000 0.195 228 E C 2.142 178.998 176.600 0.427 0.000 0.992 228 E CA 1.194 57.809 56.400 0.359 0.000 0.804 228 E CB -0.315 29.642 29.700 0.430 0.000 0.741 228 E HN 0.671 nan 8.360 nan 0.000 0.458 229 A N 1.322 124.326 122.820 0.306 0.000 1.902 229 A HA -0.179 4.143 4.320 0.003 0.000 0.217 229 A C 2.110 179.692 177.584 -0.002 0.000 1.181 229 A CA 1.101 53.070 52.037 -0.115 0.000 0.623 229 A CB -0.386 18.280 19.000 -0.557 0.000 0.818 229 A HN 0.114 nan 8.150 nan 0.000 0.443 230 I N 0.371 120.991 120.570 0.082 0.000 2.179 230 I HA -0.199 3.973 4.170 0.003 0.000 0.242 230 I C 2.037 178.274 176.117 0.199 0.000 1.088 230 I CA 1.981 63.354 61.300 0.121 0.000 1.357 230 I CB -1.708 36.423 38.000 0.218 0.000 1.051 230 I HN 0.320 nan 8.210 nan 0.000 0.409 231 D N 0.859 121.415 120.400 0.259 0.000 2.263 231 D HA -0.077 4.565 4.640 0.003 0.000 0.208 231 D C 1.979 178.466 176.300 0.313 0.000 0.971 231 D CA 1.063 55.250 54.000 0.312 0.000 0.867 231 D CB 0.182 41.112 40.800 0.217 0.000 0.929 231 D HN 0.309 nan 8.370 nan 0.000 0.492 232 A N -0.090 122.892 122.820 0.269 0.000 2.208 232 A HA 0.108 4.430 4.320 0.003 0.000 0.209 232 A C 0.714 178.423 177.584 0.208 0.000 1.161 232 A CA -0.197 51.994 52.037 0.257 0.000 0.782 232 A CB -0.246 18.956 19.000 0.338 0.000 0.816 232 A HN 0.136 nan 8.150 nan 0.000 0.477 233 I N 1.921 122.599 120.570 0.180 0.000 2.845 233 I HA -0.053 4.119 4.170 0.003 0.000 0.296 233 I C 0.404 176.614 176.117 0.155 0.000 1.216 233 I CA 0.384 61.730 61.300 0.077 0.000 1.438 233 I CB -0.350 37.593 38.000 -0.095 0.000 1.342 233 I HN 0.407 nan 8.210 nan 0.000 0.577 234 E N 4.691 124.952 120.200 0.101 0.000 2.338 234 E HA 0.074 4.426 4.350 0.003 0.000 0.272 234 E C -0.047 176.626 176.600 0.121 0.000 1.029 234 E CA -0.707 55.770 56.400 0.128 0.000 0.872 234 E CB 0.670 30.424 29.700 0.091 0.000 1.015 234 E HN 0.297 nan 8.360 nan 0.000 0.417 235 Q N 4.476 124.390 119.800 0.189 0.000 2.247 235 Q HA 0.025 4.366 4.340 0.003 0.000 0.288 235 Q C -2.137 173.911 176.000 0.081 0.000 1.079 235 Q CA -0.685 55.225 55.803 0.178 0.000 0.932 235 Q CB 0.309 29.150 28.738 0.171 0.000 1.133 235 Q HN 0.214 nan 8.270 nan 0.000 0.377 236 P HA 0.178 nan 4.420 nan 0.000 0.279 236 P C -1.213 176.096 177.300 0.014 0.000 1.252 236 P CA -0.580 62.529 63.100 0.017 0.000 0.811 236 P CB 1.032 32.728 31.700 -0.006 0.000 1.035 237 S N 1.859 117.557 115.700 -0.003 0.000 2.439 237 S HA 0.314 4.786 4.470 0.003 0.000 0.282 237 S C 0.359 174.943 174.600 -0.026 0.000 1.170 237 S CA -0.884 57.308 58.200 -0.014 0.000 1.054 237 S CB 0.373 63.558 63.200 -0.025 0.000 0.956 237 S HN 0.245 nan 8.310 nan 0.000 0.490 238 R N 3.685 124.172 120.500 -0.021 0.000 2.265 238 R HA 0.300 4.642 4.340 0.003 0.000 0.314 238 R C -2.113 174.162 176.300 -0.041 0.000 1.053 238 R CA -2.083 53.999 56.100 -0.029 0.000 0.931 238 R CB 0.403 30.690 30.300 -0.022 0.000 1.024 238 R HN 0.579 nan 8.270 nan 0.000 0.457 239 P HA 0.080 nan 4.420 nan 0.000 0.237 239 P C 0.174 177.448 177.300 -0.043 0.000 1.723 239 P CA -0.014 63.052 63.100 -0.057 0.000 0.882 239 P CB 0.150 31.809 31.700 -0.068 0.000 1.810 240 T N -0.276 114.254 114.554 -0.040 0.000 2.777 240 T HA -0.081 4.271 4.350 0.003 0.000 0.266 240 T C 1.194 175.873 174.700 -0.035 0.000 1.040 240 T CA 1.324 63.401 62.100 -0.037 0.000 1.141 240 T CB -0.199 68.648 68.868 -0.035 0.000 0.868 240 T HN 0.294 nan 8.240 nan 0.000 0.444 241 D N 0.833 121.211 120.400 -0.036 0.000 2.355 241 D HA 0.080 4.722 4.640 0.003 0.000 0.218 241 D C 0.821 177.102 176.300 -0.033 0.000 1.004 241 D CA 0.414 54.393 54.000 -0.034 0.000 0.880 241 D CB 0.205 40.984 40.800 -0.034 0.000 0.911 241 D HN 0.375 nan 8.370 nan 0.000 0.528 242 K N 1.228 121.606 120.400 -0.035 0.000 2.219 242 K HA 0.199 4.521 4.320 0.003 0.000 0.258 242 K C -2.373 174.240 176.600 0.022 0.000 1.008 242 K CA -1.474 54.798 56.287 -0.025 0.000 0.928 242 K CB 0.450 32.920 32.500 -0.050 0.000 0.983 242 K HN -0.182 nan 8.250 nan 0.000 0.484 243 P HA -0.099 nan 4.420 nan 0.000 0.269 243 P C -0.884 176.442 177.300 0.044 0.000 1.217 243 P CA -0.240 62.907 63.100 0.078 0.000 0.783 243 P CB 0.388 32.182 31.700 0.157 0.000 0.898 244 L N 3.389 124.582 121.223 -0.049 0.000 2.416 244 L HA 0.274 4.616 4.340 0.003 0.000 0.272 244 L C -0.040 176.724 176.870 -0.177 0.000 1.161 244 L CA 0.907 55.681 54.840 -0.110 0.000 0.845 244 L CB -0.203 41.767 42.059 -0.148 0.000 1.119 244 L HN 0.236 nan 8.230 nan 0.000 0.464 245 R N 6.337 126.727 120.500 -0.184 0.000 2.512 245 R HA 0.441 4.782 4.340 0.003 0.000 0.291 245 R C -1.703 174.485 176.300 -0.188 0.000 1.097 245 R CA -0.430 55.521 56.100 -0.248 0.000 0.940 245 R CB 1.371 31.480 30.300 -0.319 0.000 1.198 245 R HN 0.767 nan 8.270 nan 0.000 0.429 246 L N 5.034 126.149 121.223 -0.180 0.000 2.490 246 L HA 0.438 4.780 4.340 0.003 0.000 0.256 246 L C -2.538 174.310 176.870 -0.037 0.000 1.089 246 L CA -1.752 53.021 54.840 -0.111 0.000 0.916 246 L CB 2.317 44.287 42.059 -0.149 0.000 1.188 246 L HN 0.223 nan 8.230 nan 0.000 0.476 247 P HA 0.088 nan 4.420 nan 0.000 0.267 247 P C -0.620 176.754 177.300 0.122 0.000 1.205 247 P CA 0.227 63.355 63.100 0.046 0.000 0.765 247 P CB 0.593 32.337 31.700 0.074 0.000 0.828 248 L N 3.552 124.872 121.223 0.161 0.000 2.349 248 L HA 0.165 4.507 4.340 0.003 0.000 0.275 248 L C 1.609 178.537 176.870 0.097 0.000 1.115 248 L CA 0.184 55.118 54.840 0.157 0.000 0.820 248 L CB 0.505 42.662 42.059 0.163 0.000 1.135 248 L HN 0.483 nan 8.230 nan 0.000 0.445 249 Q N 0.805 120.650 119.800 0.076 0.000 2.390 249 Q HA 0.148 4.490 4.340 0.003 0.000 0.216 249 Q C -0.447 175.540 176.000 -0.022 0.000 0.916 249 Q CA 0.534 56.359 55.803 0.037 0.000 0.911 249 Q CB 0.948 29.719 28.738 0.054 0.000 1.035 249 Q HN 0.650 nan 8.270 nan 0.000 0.541 250 D N -1.093 119.273 120.400 -0.057 0.000 2.615 250 D HA 0.383 5.025 4.640 0.003 0.000 0.267 250 D C -1.411 174.697 176.300 -0.321 0.000 1.236 250 D CA -0.390 53.472 54.000 -0.230 0.000 0.839 250 D CB 2.790 43.411 40.800 -0.298 0.000 1.380 250 D HN -0.217 nan 8.370 nan 0.000 0.433 251 V N 1.486 121.076 119.914 -0.540 0.000 2.623 251 V HA 0.415 4.537 4.120 0.003 0.000 0.304 251 V C -1.289 174.461 176.094 -0.574 0.000 1.054 251 V CA -0.655 61.384 62.300 -0.435 0.000 0.882 251 V CB 1.417 33.069 31.823 -0.284 0.000 1.002 251 V HN 0.469 nan 8.190 nan 0.000 0.424 252 Y N 1.981 122.220 120.300 -0.101 0.000 2.630 252 Y HA 0.674 5.225 4.550 0.002 0.000 0.337 252 Y C 0.163 176.011 175.900 -0.087 0.000 1.051 252 Y CA -1.079 56.974 58.100 -0.079 0.000 1.121 252 Y CB 1.955 40.379 38.460 -0.060 0.000 1.299 252 Y HN 0.462 nan 8.280 nan 0.000 0.498 253 K N 2.633 123.105 120.400 0.121 0.000 2.656 253 K HA 0.421 4.743 4.320 0.003 0.000 0.241 253 K C -1.986 174.635 176.600 0.035 0.000 0.967 253 K CA -0.367 55.941 56.287 0.036 0.000 0.946 253 K CB 0.419 32.922 32.500 0.004 0.000 1.164 253 K HN 0.533 nan 8.250 nan 0.000 0.459 254 I N 3.004 123.584 120.570 0.017 0.000 2.336 254 I HA 0.279 4.451 4.170 0.003 0.000 0.292 254 I C 1.068 177.182 176.117 -0.005 0.000 0.991 254 I CA -0.669 60.631 61.300 -0.000 0.000 1.227 254 I CB 0.686 38.676 38.000 -0.016 0.000 1.366 254 I HN 0.653 nan 8.210 nan 0.000 0.466 255 G N 3.510 112.306 108.800 -0.006 0.000 2.414 255 G HA2 0.330 4.291 3.960 0.003 0.000 0.236 255 G HA3 0.330 4.291 3.960 0.003 0.000 0.236 255 G C 1.027 175.923 174.900 -0.007 0.000 1.293 255 G CA 0.351 45.447 45.100 -0.006 0.000 0.869 255 G HN 1.275 nan 8.290 nan 0.000 0.556 256 G N 1.153 109.950 108.800 -0.005 0.000 2.189 256 G HA2 -0.326 3.636 3.960 0.003 0.000 0.267 256 G HA3 -0.326 3.636 3.960 0.003 0.000 0.267 256 G C 1.035 175.933 174.900 -0.003 0.000 0.975 256 G CA 0.903 46.000 45.100 -0.004 0.000 0.644 256 G HN 0.685 nan 8.290 nan 0.000 0.537 257 I N -0.969 119.598 120.570 -0.005 0.000 3.650 257 I HA 0.511 4.683 4.170 0.003 0.000 0.261 257 I C 1.719 177.832 176.117 -0.007 0.000 1.154 257 I CA 0.899 62.197 61.300 -0.004 0.000 1.418 257 I CB 0.491 38.487 38.000 -0.007 0.000 1.539 257 I HN 0.940 nan 8.210 nan 0.000 0.449 258 G N 0.841 109.634 108.800 -0.012 0.000 2.358 258 G HA2 -0.142 3.819 3.960 0.003 0.000 0.198 258 G HA3 -0.142 3.819 3.960 0.003 0.000 0.198 258 G C -0.454 174.427 174.900 -0.031 0.000 1.220 258 G CA -0.401 44.687 45.100 -0.020 0.000 1.187 258 G HN 0.042 nan 8.290 nan 0.000 0.544 259 T N 0.801 115.321 114.554 -0.057 0.000 2.780 259 T HA 0.539 4.891 4.350 0.003 0.000 0.294 259 T C -0.140 174.486 174.700 -0.123 0.000 0.949 259 T CA 0.046 62.089 62.100 -0.094 0.000 1.074 259 T CB 1.524 70.306 68.868 -0.144 0.000 0.910 259 T HN 1.140 nan 8.240 nan 0.000 0.501 260 V N 7.278 127.136 119.914 -0.094 0.000 2.385 260 V HA 0.319 4.441 4.120 0.003 0.000 0.277 260 V C -2.196 173.834 176.094 -0.106 0.000 1.012 260 V CA -1.808 60.422 62.300 -0.117 0.000 0.832 260 V CB 1.318 33.138 31.823 -0.006 0.000 1.028 260 V HN 0.708 nan 8.190 nan 0.000 0.436 261 P HA 0.456 nan 4.420 nan 0.000 0.277 261 P C -0.853 176.423 177.300 -0.039 0.000 1.240 261 P CA -0.185 62.766 63.100 -0.249 0.000 0.798 261 P CB 2.367 33.857 31.700 -0.350 0.000 0.979 262 V N 0.606 120.593 119.914 0.122 0.000 2.914 262 V HA 0.911 5.032 4.120 0.003 0.000 0.314 262 V C 0.566 176.789 176.094 0.214 0.000 1.084 262 V CA -0.211 62.227 62.300 0.230 0.000 0.963 262 V CB 1.815 33.787 31.823 0.248 0.000 1.025 262 V HN 1.049 nan 8.190 nan 0.000 0.432 263 G N 2.151 111.077 108.800 0.210 0.000 2.320 263 G HA2 0.471 4.433 3.960 0.003 0.000 0.296 263 G HA3 0.471 4.433 3.960 0.003 0.000 0.296 263 G C -1.875 173.085 174.900 0.099 0.000 1.306 263 G CA -0.928 44.261 45.100 0.148 0.000 0.836 263 G HN 0.672 nan 8.290 nan 0.000 0.517 264 R N -0.124 120.412 120.500 0.060 0.000 2.393 264 R HA 0.576 4.918 4.340 0.003 0.000 0.310 264 R C -0.569 175.725 176.300 -0.011 0.000 0.968 264 R CA -0.561 55.553 56.100 0.024 0.000 0.867 264 R CB 1.612 31.925 30.300 0.022 0.000 1.124 264 R HN 0.296 nan 8.270 nan 0.000 0.450 265 V N 6.045 125.939 119.914 -0.033 0.000 2.326 265 V HA 0.010 4.132 4.120 0.003 0.000 0.249 265 V C 1.022 177.085 176.094 -0.052 0.000 1.114 265 V CA 0.062 62.323 62.300 -0.065 0.000 1.028 265 V CB 0.701 32.476 31.823 -0.079 0.000 1.170 265 V HN 0.845 nan 8.190 nan 0.000 0.494 266 E N 2.688 122.853 120.200 -0.058 0.000 2.051 266 E HA -0.075 4.277 4.350 0.003 0.000 0.192 266 E C 1.070 177.646 176.600 -0.040 0.000 0.991 266 E CA 1.424 57.795 56.400 -0.048 0.000 0.799 266 E CB 0.094 29.756 29.700 -0.063 0.000 0.748 266 E HN 0.848 nan 8.360 nan 0.000 0.449 267 T N -3.317 111.213 114.554 -0.038 0.000 2.868 267 T HA 0.612 4.964 4.350 0.003 0.000 0.306 267 T C 0.393 175.075 174.700 -0.029 0.000 1.224 267 T CA -0.392 61.700 62.100 -0.013 0.000 1.012 267 T CB 2.547 71.453 68.868 0.063 0.000 1.221 267 T HN 0.346 nan 8.240 nan 0.000 0.499 268 G N -0.044 108.740 108.800 -0.026 0.000 2.681 268 G HA2 0.178 4.140 3.960 0.003 0.000 0.220 268 G HA3 0.178 4.140 3.960 0.003 0.000 0.220 268 G C -1.096 173.767 174.900 -0.062 0.000 1.353 268 G CA -0.386 44.689 45.100 -0.041 0.000 0.872 268 G HN 1.598 nan 8.290 nan 0.000 0.557 269 V N 0.129 119.999 119.914 -0.073 0.000 2.841 269 V HA 0.670 4.792 4.120 0.003 0.000 0.310 269 V C -0.373 175.655 176.094 -0.110 0.000 1.090 269 V CA -0.318 61.933 62.300 -0.081 0.000 0.930 269 V CB 1.747 33.534 31.823 -0.060 0.000 1.014 269 V HN 1.266 nan 8.190 nan 0.000 0.425 270 I N 4.711 125.203 120.570 -0.129 0.000 2.362 270 I HA 0.639 4.811 4.170 0.003 0.000 0.289 270 I C -0.390 175.657 176.117 -0.116 0.000 0.994 270 I CA 0.001 61.197 61.300 -0.174 0.000 1.158 270 I CB 0.899 38.725 38.000 -0.290 0.000 1.315 270 I HN 0.635 nan 8.210 nan 0.000 0.451 271 K N 7.891 128.235 120.400 -0.093 0.000 2.444 271 K HA 0.622 4.944 4.320 0.003 0.000 0.252 271 K C -2.734 173.851 176.600 -0.026 0.000 0.993 271 K CA -1.775 54.483 56.287 -0.048 0.000 0.847 271 K CB 2.003 34.481 32.500 -0.037 0.000 1.340 271 K HN 0.357 nan 8.250 nan 0.000 0.446 272 P HA 0.083 nan 4.420 nan 0.000 0.279 272 P C 0.270 177.579 177.300 0.015 0.000 1.239 272 P CA 0.326 63.440 63.100 0.024 0.000 0.789 272 P CB 1.164 32.883 31.700 0.033 0.000 0.933 273 G N 1.452 110.266 108.800 0.023 0.000 2.238 273 G HA2 -0.205 3.756 3.960 0.003 0.000 0.217 273 G HA3 -0.205 3.756 3.960 0.003 0.000 0.217 273 G C 0.235 175.140 174.900 0.008 0.000 0.996 273 G CA -0.219 44.890 45.100 0.015 0.000 0.632 273 G HN 0.450 nan 8.290 nan 0.000 0.503 274 M N 0.758 120.357 119.600 -0.001 0.000 2.226 274 M HA 0.497 4.979 4.480 0.003 0.000 0.324 274 M C 0.260 176.558 176.300 -0.003 0.000 1.112 274 M CA 0.013 55.303 55.300 -0.016 0.000 1.176 274 M CB 1.479 34.052 32.600 -0.046 0.000 1.430 274 M HN -0.064 nan 8.290 nan 0.000 0.462 275 V N 3.428 123.333 119.914 -0.014 0.000 2.313 275 V HA 0.314 4.436 4.120 0.003 0.000 0.278 275 V C 0.027 176.100 176.094 -0.034 0.000 1.017 275 V CA -0.678 61.620 62.300 -0.003 0.000 0.823 275 V CB 0.830 32.654 31.823 0.001 0.000 1.010 275 V HN 0.714 nan 8.190 nan 0.000 0.443 276 V N 2.638 122.525 119.914 -0.044 0.000 3.336 276 V HA 0.831 4.952 4.120 0.003 0.000 0.314 276 V C 0.075 176.084 176.094 -0.142 0.000 1.088 276 V CA -0.322 61.894 62.300 -0.140 0.000 1.033 276 V CB 1.905 33.579 31.823 -0.249 0.000 1.181 276 V HN 0.669 nan 8.190 nan 0.000 0.449 277 T N 1.069 115.467 114.554 -0.259 0.000 2.912 277 T HA 0.638 4.989 4.350 0.003 0.000 0.299 277 T C -1.277 173.231 174.700 -0.320 0.000 1.052 277 T CA 0.054 62.056 62.100 -0.163 0.000 0.996 277 T CB 1.210 70.030 68.868 -0.080 0.000 1.070 277 T HN 0.497 nan 8.240 nan 0.000 0.465 278 F N 2.304 122.268 119.950 0.023 0.000 2.361 278 F HA 0.650 5.178 4.527 0.002 0.000 0.364 278 F C 0.715 176.519 175.800 0.006 0.000 1.117 278 F CA -0.756 57.258 58.000 0.024 0.000 1.071 278 F CB 0.956 39.975 39.000 0.032 0.000 1.188 278 F HN 0.646 nan 8.300 nan 0.000 0.464 279 A N 5.359 128.243 122.820 0.106 0.000 2.293 279 A HA 0.586 4.908 4.320 0.003 0.000 0.302 279 A C -1.888 175.750 177.584 0.088 0.000 1.119 279 A CA -1.451 50.625 52.037 0.065 0.000 0.823 279 A CB 0.429 19.429 19.000 0.000 0.000 1.097 279 A HN 0.530 nan 8.150 nan 0.000 0.491 280 P HA 0.134 nan 4.420 nan 0.000 0.257 280 P C 0.892 178.222 177.300 0.051 0.000 1.325 280 P CA 0.790 63.919 63.100 0.048 0.000 0.850 280 P CB 0.466 32.192 31.700 0.042 0.000 1.324 281 A N 0.989 123.850 122.820 0.069 0.000 1.898 281 A HA 0.241 4.563 4.320 0.003 0.000 0.216 281 A C 1.867 179.488 177.584 0.062 0.000 1.181 281 A CA 1.709 53.782 52.037 0.060 0.000 0.620 281 A CB -1.549 17.490 19.000 0.064 0.000 0.819 281 A HN 0.299 nan 8.150 nan 0.000 0.442 282 G N -2.012 106.838 108.800 0.083 0.000 2.131 282 G HA2 -0.132 3.830 3.960 0.003 0.000 0.223 282 G HA3 -0.132 3.830 3.960 0.003 0.000 0.223 282 G C 0.043 174.996 174.900 0.089 0.000 0.990 282 G CA -0.029 45.112 45.100 0.068 0.000 0.671 282 G HN 0.989 nan 8.290 nan 0.000 0.521 283 V N 1.043 121.046 119.914 0.148 0.000 2.508 283 V HA 0.575 4.697 4.120 0.003 0.000 0.281 283 V C 0.768 176.997 176.094 0.225 0.000 1.041 283 V CA 0.447 62.852 62.300 0.175 0.000 1.016 283 V CB 1.339 33.275 31.823 0.188 0.000 0.984 283 V HN 0.303 nan 8.190 nan 0.000 0.478 284 T N 3.971 118.613 114.554 0.148 0.000 2.824 284 T HA 0.666 5.018 4.350 0.003 0.000 0.282 284 T C -0.122 174.655 174.700 0.127 0.000 0.993 284 T CA -0.271 61.901 62.100 0.119 0.000 0.967 284 T CB 1.704 70.608 68.868 0.059 0.000 0.960 284 T HN 0.979 nan 8.240 nan 0.000 0.441 285 T N 1.444 116.084 114.554 0.144 0.000 2.739 285 T HA 0.452 4.804 4.350 0.003 0.000 0.303 285 T C -1.744 173.027 174.700 0.120 0.000 1.389 285 T CA -0.728 61.452 62.100 0.135 0.000 1.001 285 T CB 1.854 70.829 68.868 0.177 0.000 1.436 285 T HN 0.622 nan 8.240 nan 0.000 0.500 286 E N 0.874 121.136 120.200 0.103 0.000 2.277 286 E HA 0.568 4.920 4.350 0.003 0.000 0.274 286 E C -0.894 175.784 176.600 0.129 0.000 1.022 286 E CA -0.725 55.728 56.400 0.089 0.000 0.853 286 E CB 1.330 31.067 29.700 0.061 0.000 1.086 286 E HN 0.423 nan 8.360 nan 0.000 0.397 287 V N 6.413 126.399 119.914 0.120 0.000 2.322 287 V HA 0.030 4.152 4.120 0.003 0.000 0.258 287 V C 1.106 177.272 176.094 0.121 0.000 1.074 287 V CA -0.345 62.056 62.300 0.170 0.000 0.909 287 V CB 0.622 32.516 31.823 0.119 0.000 1.090 287 V HN 0.680 nan 8.190 nan 0.000 0.486 288 K N 2.851 123.325 120.400 0.124 0.000 2.032 288 K HA -0.056 4.266 4.320 0.003 0.000 0.209 288 K C 0.893 177.541 176.600 0.081 0.000 1.048 288 K CA 1.397 57.735 56.287 0.084 0.000 0.927 288 K CB -0.065 32.478 32.500 0.072 0.000 0.712 288 K HN 0.826 nan 8.250 nan 0.000 0.441 289 S N -1.871 113.895 115.700 0.110 0.000 2.655 289 S HA 0.511 4.983 4.470 0.003 0.000 0.266 289 S C -1.078 173.605 174.600 0.140 0.000 1.149 289 S CA -1.128 57.130 58.200 0.096 0.000 0.818 289 S CB 1.819 65.061 63.200 0.071 0.000 1.130 289 S HN -0.172 nan 8.310 nan 0.000 0.476 290 V N 0.791 120.769 119.914 0.107 0.000 2.733 290 V HA 0.646 4.768 4.120 0.003 0.000 0.306 290 V C -0.879 175.271 176.094 0.092 0.000 1.084 290 V CA -0.444 61.929 62.300 0.122 0.000 0.905 290 V CB 1.609 33.471 31.823 0.066 0.000 1.010 290 V HN 0.953 nan 8.190 nan 0.000 0.424 291 E N 3.651 123.914 120.200 0.106 0.000 2.312 291 E HA 0.768 5.120 4.350 0.003 0.000 0.267 291 E C -1.029 175.620 176.600 0.082 0.000 0.894 291 E CA -0.878 55.569 56.400 0.079 0.000 0.773 291 E CB 3.012 32.751 29.700 0.064 0.000 1.241 291 E HN 0.658 nan 8.360 nan 0.000 0.432 292 M N 3.175 122.820 119.600 0.075 0.000 2.234 292 M HA 0.224 4.706 4.480 0.003 0.000 0.267 292 M C -0.484 175.890 176.300 0.123 0.000 1.022 292 M CA 0.036 55.384 55.300 0.081 0.000 0.993 292 M CB 0.887 33.528 32.600 0.069 0.000 1.836 292 M HN 0.948 nan 8.290 nan 0.000 0.479 293 H N 1.651 120.674 119.070 -0.079 0.000 1.452 293 H HA -0.296 4.262 4.556 0.003 0.000 0.090 293 H C -0.123 175.048 175.328 -0.262 0.000 0.625 293 H CA 1.999 57.918 56.048 -0.215 0.000 1.901 293 H CB -0.570 29.082 29.762 -0.184 0.000 2.257 293 H HN 0.909 nan 8.280 nan 0.000 0.961 294 H N 1.347 120.359 119.070 -0.097 0.000 2.372 294 H HA 0.010 4.568 4.556 0.003 0.000 0.301 294 H C 1.357 176.666 175.328 -0.032 0.000 1.065 294 H CA 1.472 57.448 56.048 -0.120 0.000 1.364 294 H CB 0.016 29.644 29.762 -0.223 0.000 1.406 294 H HN 0.451 nan 8.280 nan 0.000 0.521 295 E N 1.307 121.578 120.200 0.119 0.000 2.664 295 E HA 0.239 4.591 4.350 0.003 0.000 0.245 295 E C -0.246 176.391 176.600 0.062 0.000 1.016 295 E CA -0.806 55.641 56.400 0.079 0.000 0.963 295 E CB 1.354 31.095 29.700 0.067 0.000 1.360 295 E HN 0.076 nan 8.360 nan 0.000 0.472 296 Q N -0.324 119.505 119.800 0.050 0.000 2.227 296 Q HA 0.470 4.811 4.340 0.003 0.000 0.245 296 Q C -0.967 175.058 176.000 0.041 0.000 0.926 296 Q CA -0.768 55.062 55.803 0.044 0.000 0.895 296 Q CB 1.219 29.979 28.738 0.035 0.000 1.230 296 Q HN 0.287 nan 8.270 nan 0.000 0.450 297 L N 0.827 122.073 121.223 0.039 0.000 2.381 297 L HA 0.208 4.550 4.340 0.003 0.000 0.268 297 L C 0.821 177.704 176.870 0.022 0.000 0.997 297 L CA -0.278 54.580 54.840 0.030 0.000 0.818 297 L CB 1.646 43.723 42.059 0.030 0.000 1.310 297 L HN 0.735 nan 8.230 nan 0.000 0.416 298 E N 1.478 121.686 120.200 0.013 0.000 2.371 298 E HA 0.016 4.367 4.350 0.003 0.000 0.194 298 E C -0.206 176.393 176.600 -0.002 0.000 1.012 298 E CA 0.226 56.630 56.400 0.007 0.000 0.860 298 E CB 0.390 30.093 29.700 0.004 0.000 0.811 298 E HN 0.650 nan 8.360 nan 0.000 0.502 299 Q N -1.065 118.731 119.800 -0.006 0.000 2.594 299 Q HA 0.467 4.809 4.340 0.003 0.000 0.278 299 Q C -1.210 174.776 176.000 -0.024 0.000 0.961 299 Q CA -0.910 54.879 55.803 -0.022 0.000 0.844 299 Q CB 1.001 29.722 28.738 -0.027 0.000 1.475 299 Q HN 0.084 nan 8.270 nan 0.000 0.389 300 G N 1.098 109.872 108.800 -0.044 0.000 2.422 300 G HA2 0.563 4.525 3.960 0.003 0.000 0.317 300 G HA3 0.563 4.525 3.960 0.003 0.000 0.317 300 G C -0.013 174.855 174.900 -0.053 0.000 1.210 300 G CA -0.257 44.817 45.100 -0.043 0.000 0.930 300 G HN 0.801 nan 8.290 nan 0.000 0.468 301 V N 0.856 120.745 119.914 -0.042 0.000 3.262 301 V HA 0.689 4.811 4.120 0.003 0.000 0.313 301 V C -2.405 173.663 176.094 -0.044 0.000 1.070 301 V CA -2.733 59.540 62.300 -0.046 0.000 1.049 301 V CB 1.485 33.281 31.823 -0.044 0.000 1.157 301 V HN 0.442 nan 8.190 nan 0.000 0.454 302 P HA 0.328 nan 4.420 nan 0.000 0.263 302 P C 0.780 178.065 177.300 -0.024 0.000 1.195 302 P CA 1.872 64.950 63.100 -0.037 0.000 0.762 302 P CB 0.532 32.210 31.700 -0.036 0.000 0.799 303 G N 2.136 110.926 108.800 -0.016 0.000 2.218 303 G HA2 -0.156 3.805 3.960 0.003 0.000 0.216 303 G HA3 -0.156 3.805 3.960 0.003 0.000 0.216 303 G C -0.132 174.771 174.900 0.004 0.000 0.994 303 G CA -0.458 44.643 45.100 0.002 0.000 0.637 303 G HN 0.478 nan 8.290 nan 0.000 0.505 304 D N 0.622 121.019 120.400 -0.005 0.000 2.256 304 D HA 0.422 5.064 4.640 0.003 0.000 0.250 304 D C -0.031 176.274 176.300 0.008 0.000 1.093 304 D CA -0.107 53.893 54.000 0.001 0.000 0.882 304 D CB 0.916 41.714 40.800 -0.004 0.000 1.185 304 D HN 0.190 nan 8.370 nan 0.000 0.437 305 N N 1.091 119.800 118.700 0.016 0.000 2.817 305 N HA 0.250 4.992 4.740 0.003 0.000 0.234 305 N C -0.605 174.938 175.510 0.054 0.000 1.066 305 N CA -0.449 52.622 53.050 0.034 0.000 0.926 305 N CB 0.796 39.297 38.487 0.023 0.000 1.176 305 N HN 0.171 nan 8.380 nan 0.000 0.506 306 V N -0.631 119.329 119.914 0.077 0.000 2.994 306 V HA 0.958 5.080 4.120 0.003 0.000 0.318 306 V C 0.566 176.786 176.094 0.210 0.000 1.085 306 V CA -0.876 61.490 62.300 0.110 0.000 0.998 306 V CB 1.559 33.428 31.823 0.076 0.000 1.063 306 V HN 0.337 nan 8.190 nan 0.000 0.447 307 G N 1.837 110.770 108.800 0.223 0.000 2.461 307 G HA2 0.766 4.728 3.960 0.003 0.000 0.323 307 G HA3 0.766 4.728 3.960 0.003 0.000 0.323 307 G C -1.258 173.864 174.900 0.370 0.000 1.229 307 G CA -0.569 44.700 45.100 0.283 0.000 0.941 307 G HN 1.259 nan 8.290 nan 0.000 0.477 308 F N -0.282 119.719 119.950 0.085 0.000 2.599 308 F HA 0.622 5.150 4.527 0.001 0.000 0.311 308 F C -0.772 175.080 175.800 0.087 0.000 1.076 308 F CA -2.234 55.812 58.000 0.078 0.000 0.937 308 F CB 1.549 40.596 39.000 0.079 0.000 1.282 308 F HN 0.457 nan 8.300 nan 0.000 0.460 309 N N 1.022 119.785 118.700 0.106 0.000 2.405 309 N HA 0.769 5.510 4.740 0.003 0.000 0.299 309 N C -1.649 173.893 175.510 0.053 0.000 1.075 309 N CA -0.721 52.332 53.050 0.004 0.000 0.884 309 N CB 2.175 40.680 38.487 0.030 0.000 1.194 309 N HN 0.778 nan 8.380 nan 0.000 0.491 310 V N -0.426 119.488 119.914 -0.000 0.000 3.087 310 V HA 0.635 4.757 4.120 0.003 0.000 0.306 310 V C -1.163 174.938 176.094 0.011 0.000 1.187 310 V CA -1.017 61.313 62.300 0.051 0.000 0.999 310 V CB 1.895 33.784 31.823 0.109 0.000 1.049 310 V HN 0.525 nan 8.190 nan 0.000 0.431 311 K N 1.240 121.658 120.400 0.029 0.000 2.258 311 K HA 0.589 4.911 4.320 0.003 0.000 0.236 311 K C -0.006 176.600 176.600 0.010 0.000 1.008 311 K CA -0.593 55.701 56.287 0.010 0.000 0.869 311 K CB 0.831 33.340 32.500 0.016 0.000 1.171 311 K HN 0.946 nan 8.250 nan 0.000 0.447 312 N N -0.893 117.806 118.700 -0.001 0.000 2.747 312 N HA -0.152 4.590 4.740 0.003 0.000 0.249 312 N C -1.106 174.397 175.510 -0.011 0.000 1.107 312 N CA 0.593 53.642 53.050 -0.001 0.000 0.707 312 N CB -1.367 37.127 38.487 0.012 0.000 1.054 312 N HN 0.233 nan 8.380 nan 0.000 0.555 313 V N 0.129 120.021 119.914 -0.036 0.000 2.498 313 V HA 0.257 4.379 4.120 0.003 0.000 0.283 313 V C 0.303 176.336 176.094 -0.101 0.000 1.015 313 V CA -0.844 61.413 62.300 -0.072 0.000 0.867 313 V CB 1.840 33.599 31.823 -0.107 0.000 1.025 313 V HN 0.286 nan 8.190 nan 0.000 0.441 314 S N 2.764 118.413 115.700 -0.085 0.000 2.568 314 S HA 0.167 4.639 4.470 0.003 0.000 0.282 314 S C 1.409 175.937 174.600 -0.120 0.000 1.338 314 S CA 0.124 58.273 58.200 -0.085 0.000 1.045 314 S CB 1.483 64.645 63.200 -0.062 0.000 0.873 314 S HN 1.286 nan 8.310 nan 0.000 0.516 315 V N 2.522 122.368 119.914 -0.113 0.000 3.383 315 V HA 0.115 4.237 4.120 0.003 0.000 0.272 315 V C 1.243 177.265 176.094 -0.120 0.000 1.181 315 V CA 1.279 63.497 62.300 -0.136 0.000 1.171 315 V CB -1.001 30.755 31.823 -0.112 0.000 0.800 315 V HN 0.826 nan 8.190 nan 0.000 0.515 316 K N 0.077 120.421 120.400 -0.094 0.000 2.372 316 K HA 0.254 4.576 4.320 0.003 0.000 0.200 316 K C 1.521 178.077 176.600 -0.073 0.000 1.022 316 K CA 0.306 56.547 56.287 -0.075 0.000 1.125 316 K CB 0.331 32.798 32.500 -0.055 0.000 0.855 316 K HN 0.602 nan 8.250 nan 0.000 0.524 317 E N 0.649 120.793 120.200 -0.094 0.000 2.244 317 E HA 0.104 4.455 4.350 0.003 0.000 0.196 317 E C 0.553 177.093 176.600 -0.099 0.000 0.939 317 E CA 0.285 56.635 56.400 -0.083 0.000 0.884 317 E CB 0.441 30.091 29.700 -0.084 0.000 0.850 317 E HN 0.260 nan 8.360 nan 0.000 0.481 318 I N -0.447 120.024 120.570 -0.165 0.000 2.603 318 I HA 0.571 4.742 4.170 0.003 0.000 0.300 318 I C -0.416 175.610 176.117 -0.152 0.000 1.017 318 I CA -1.198 59.991 61.300 -0.185 0.000 1.098 318 I CB 1.797 39.544 38.000 -0.421 0.000 1.279 318 I HN -0.140 nan 8.210 nan 0.000 0.437 319 R N 3.112 123.558 120.500 -0.089 0.000 2.810 319 R HA 0.518 4.859 4.340 0.003 0.000 0.266 319 R C -0.844 175.436 176.300 -0.035 0.000 1.061 319 R CA -1.152 54.902 56.100 -0.077 0.000 0.943 319 R CB 1.074 31.337 30.300 -0.061 0.000 1.237 319 R HN 0.728 nan 8.270 nan 0.000 0.459 320 R N -0.226 120.247 120.500 -0.045 0.000 2.678 320 R HA 0.073 4.415 4.340 0.003 0.000 0.264 320 R C 0.565 176.875 176.300 0.015 0.000 0.995 320 R CA 2.426 58.516 56.100 -0.017 0.000 1.098 320 R CB -0.059 30.217 30.300 -0.039 0.000 0.949 320 R HN 0.954 nan 8.270 nan 0.000 0.422 321 G N 2.338 111.167 108.800 0.049 0.000 2.225 321 G HA2 -0.318 3.644 3.960 0.003 0.000 0.254 321 G HA3 -0.318 3.644 3.960 0.003 0.000 0.254 321 G C -0.028 174.950 174.900 0.131 0.000 0.988 321 G CA 0.325 45.462 45.100 0.061 0.000 0.625 321 G HN 0.729 nan 8.290 nan 0.000 0.527 322 N N -0.071 118.702 118.700 0.121 0.000 2.525 322 N HA 0.438 5.179 4.740 0.003 0.000 0.271 322 N C -0.145 175.465 175.510 0.167 0.000 1.194 322 N CA -0.119 53.020 53.050 0.148 0.000 0.964 322 N CB 1.514 40.096 38.487 0.159 0.000 1.126 322 N HN 0.086 nan 8.380 nan 0.000 0.452 323 V N 1.680 121.660 119.914 0.110 0.000 2.472 323 V HA 0.248 4.370 4.120 0.003 0.000 0.290 323 V C 0.109 176.183 176.094 -0.034 0.000 1.037 323 V CA -0.756 61.545 62.300 0.001 0.000 0.908 323 V CB 1.335 33.087 31.823 -0.119 0.000 0.985 323 V HN 0.753 nan 8.190 nan 0.000 0.454 324 C N 4.093 123.324 119.300 -0.114 0.000 2.376 324 C HA 0.999 5.461 4.460 0.003 0.000 0.335 324 C C 0.551 175.351 174.990 -0.317 0.000 1.229 324 C CA 0.485 59.296 59.018 -0.346 0.000 1.867 324 C CB 0.207 27.759 27.740 -0.313 0.000 2.319 324 C HN 1.164 nan 8.230 nan 0.000 0.515 325 G N 3.202 111.794 108.800 -0.348 0.000 2.600 325 G HA2 0.360 4.322 3.960 0.003 0.000 0.293 325 G HA3 0.360 4.322 3.960 0.003 0.000 0.293 325 G C -1.869 172.895 174.900 -0.225 0.000 1.408 325 G CA -0.240 44.703 45.100 -0.263 0.000 0.782 325 G HN 0.706 nan 8.290 nan 0.000 0.482 326 D N 0.454 120.756 120.400 -0.164 0.000 2.343 326 D HA 0.395 5.037 4.640 0.003 0.000 0.255 326 D C 1.466 177.709 176.300 -0.095 0.000 1.187 326 D CA 0.389 54.318 54.000 -0.119 0.000 0.875 326 D CB 1.673 42.421 40.800 -0.087 0.000 1.136 326 D HN 0.470 nan 8.370 nan 0.000 0.469 327 A N 4.656 127.428 122.820 -0.080 0.000 2.067 327 A HA -0.151 4.170 4.320 0.003 0.000 0.219 327 A C 1.264 178.826 177.584 -0.037 0.000 1.158 327 A CA 1.059 53.064 52.037 -0.054 0.000 0.661 327 A CB -0.110 18.869 19.000 -0.035 0.000 0.801 327 A HN 0.638 nan 8.150 nan 0.000 0.452 328 K N -0.993 119.385 120.400 -0.036 0.000 3.167 328 K HA 0.390 4.712 4.320 0.003 0.000 0.208 328 K C -0.740 175.845 176.600 -0.025 0.000 1.159 328 K CA -0.411 55.861 56.287 -0.025 0.000 1.018 328 K CB -0.243 32.246 32.500 -0.019 0.000 0.927 328 K HN 0.091 nan 8.250 nan 0.000 0.476 329 N N 1.731 120.414 118.700 -0.028 0.000 3.547 329 N HA 0.009 4.751 4.740 0.003 0.000 0.203 329 N C -1.750 173.750 175.510 -0.016 0.000 1.410 329 N CA -0.067 52.971 53.050 -0.020 0.000 0.811 329 N CB 0.611 39.084 38.487 -0.024 0.000 1.665 329 N HN 0.438 nan 8.380 nan 0.000 0.686 330 D N 1.203 121.601 120.400 -0.003 0.000 2.890 330 D HA -0.134 4.508 4.640 0.003 0.000 0.226 330 D C -2.406 173.878 176.300 -0.027 0.000 1.207 330 D CA 0.484 54.490 54.000 0.010 0.000 0.764 330 D CB -0.029 40.808 40.800 0.063 0.000 0.948 330 D HN 0.379 nan 8.370 nan 0.000 0.404 331 P HA 0.334 nan 4.420 nan 0.000 0.276 331 P C -2.552 174.692 177.300 -0.093 0.000 1.244 331 P CA -1.252 61.801 63.100 -0.077 0.000 0.801 331 P CB 0.590 32.254 31.700 -0.060 0.000 1.006 332 P HA 0.230 nan 4.420 nan 0.000 0.271 332 P C -0.643 176.615 177.300 -0.071 0.000 1.216 332 P CA 0.276 63.295 63.100 -0.134 0.000 0.776 332 P CB 0.591 32.193 31.700 -0.164 0.000 0.881 333 K N 1.019 121.385 120.400 -0.057 0.000 2.533 333 K HA 0.600 4.922 4.320 0.003 0.000 0.272 333 K C 0.071 176.671 176.600 -0.000 0.000 0.985 333 K CA -1.002 55.274 56.287 -0.018 0.000 0.876 333 K CB 2.082 34.578 32.500 -0.006 0.000 1.452 333 K HN 0.462 nan 8.250 nan 0.000 0.439 334 G N 0.084 108.895 108.800 0.019 0.000 2.651 334 G HA2 0.410 4.372 3.960 0.003 0.000 0.260 334 G HA3 0.410 4.372 3.960 0.003 0.000 0.260 334 G C -0.241 174.688 174.900 0.048 0.000 1.216 334 G CA -0.362 44.759 45.100 0.036 0.000 0.913 334 G HN 0.747 nan 8.290 nan 0.000 0.535 335 C N -1.669 117.675 119.300 0.073 0.000 2.898 335 C HA 0.811 5.272 4.460 0.003 0.000 0.304 335 C C 1.305 176.344 174.990 0.082 0.000 1.237 335 C CA -0.016 59.058 59.018 0.094 0.000 1.529 335 C CB 1.355 29.193 27.740 0.163 0.000 2.021 335 C HN 1.089 nan 8.230 nan 0.000 0.474 336 A N 2.151 125.008 122.820 0.061 0.000 2.072 336 A HA 0.538 4.859 4.320 0.003 0.000 0.216 336 A C 0.974 178.565 177.584 0.012 0.000 1.156 336 A CA 1.207 53.263 52.037 0.032 0.000 0.701 336 A CB -0.523 18.491 19.000 0.022 0.000 0.816 336 A HN 2.170 nan 8.150 nan 0.000 0.458 337 S N -2.464 113.258 115.700 0.037 0.000 2.683 337 S HA 0.578 5.050 4.470 0.003 0.000 0.264 337 S C -1.009 173.636 174.600 0.075 0.000 1.066 337 S CA -0.377 57.789 58.200 -0.056 0.000 0.846 337 S CB 0.320 63.468 63.200 -0.086 0.000 1.114 337 S HN 1.439 nan 8.310 nan 0.000 0.476 338 F N -1.073 118.918 119.950 0.069 0.000 2.672 338 F HA 0.747 5.276 4.527 0.003 0.000 0.311 338 F C -1.744 174.149 175.800 0.154 0.000 1.113 338 F CA -1.024 57.028 58.000 0.087 0.000 0.996 338 F CB 0.703 39.741 39.000 0.063 0.000 1.286 338 F HN 0.545 nan 8.300 nan 0.000 0.441 339 N N 1.896 120.808 118.700 0.354 0.000 2.421 339 N HA 0.786 5.528 4.740 0.003 0.000 0.285 339 N C -0.936 174.811 175.510 0.395 0.000 1.027 339 N CA -0.391 52.828 53.050 0.282 0.000 0.918 339 N CB 2.038 40.607 38.487 0.136 0.000 1.152 339 N HN 1.055 nan 8.380 nan 0.000 0.485 340 A N 0.825 123.916 122.820 0.451 0.000 2.527 340 A HA 0.695 5.017 4.320 0.003 0.000 0.293 340 A C -0.539 177.215 177.584 0.282 0.000 1.117 340 A CA -0.621 51.675 52.037 0.432 0.000 0.723 340 A CB 1.117 20.553 19.000 0.725 0.000 1.313 340 A HN 0.407 nan 8.150 nan 0.000 0.411 341 T N 1.396 116.037 114.554 0.145 0.000 2.733 341 T HA 0.501 4.853 4.350 0.003 0.000 0.294 341 T C -0.348 174.386 174.700 0.057 0.000 0.956 341 T CA -0.052 62.089 62.100 0.069 0.000 0.987 341 T CB 0.472 69.334 68.868 -0.011 0.000 0.920 341 T HN 0.469 nan 8.240 nan 0.000 0.470 342 V N 5.316 125.305 119.914 0.126 0.000 2.547 342 V HA 0.495 4.617 4.120 0.003 0.000 0.299 342 V C -0.280 175.867 176.094 0.087 0.000 1.040 342 V CA -0.936 61.455 62.300 0.152 0.000 0.913 342 V CB 1.653 33.686 31.823 0.351 0.000 0.992 342 V HN 0.689 nan 8.190 nan 0.000 0.449 343 I N 4.802 125.401 120.570 0.049 0.000 2.420 343 I HA 0.322 4.493 4.170 0.003 0.000 0.282 343 I C -0.104 176.037 176.117 0.040 0.000 1.019 343 I CA -0.601 60.715 61.300 0.027 0.000 1.130 343 I CB 1.512 39.504 38.000 -0.013 0.000 1.262 343 I HN 0.246 nan 8.210 nan 0.000 0.454 344 V N 7.174 127.117 119.914 0.049 0.000 2.508 344 V HA 0.273 4.394 4.120 0.003 0.000 0.281 344 V C 0.697 176.787 176.094 -0.007 0.000 1.041 344 V CA -0.327 61.982 62.300 0.015 0.000 1.016 344 V CB 0.931 32.780 31.823 0.043 0.000 0.984 344 V HN 0.456 nan 8.190 nan 0.000 0.478 345 L N 3.592 124.783 121.223 -0.054 0.000 2.448 345 L HA 0.451 4.793 4.340 0.003 0.000 0.258 345 L C 0.447 177.340 176.870 0.039 0.000 1.104 345 L CA -0.888 53.946 54.840 -0.011 0.000 0.800 345 L CB 0.525 42.577 42.059 -0.012 0.000 1.241 345 L HN 0.546 nan 8.230 nan 0.000 0.472 346 N N 1.047 119.794 118.700 0.078 0.000 2.412 346 N HA 0.197 4.939 4.740 0.003 0.000 0.258 346 N C -0.731 174.912 175.510 0.222 0.000 1.236 346 N CA 0.331 53.462 53.050 0.134 0.000 0.882 346 N CB 0.012 38.546 38.487 0.079 0.000 1.066 346 N HN 0.562 nan 8.380 nan 0.000 0.465 347 H N -0.366 118.715 119.070 0.019 0.000 3.020 347 H HA 0.279 4.837 4.556 0.003 0.000 0.303 347 H C -3.244 172.085 175.328 0.002 0.000 1.332 347 H CA -1.843 54.215 56.048 0.016 0.000 1.282 347 H CB -0.096 29.684 29.762 0.029 0.000 1.928 347 H HN 0.253 nan 8.280 nan 0.000 0.519 348 P HA 0.472 nan 4.420 nan 0.000 0.249 348 P C -0.061 176.972 177.300 -0.445 0.000 1.737 348 P CA 0.781 63.721 63.100 -0.268 0.000 1.128 348 P CB 0.082 31.711 31.700 -0.118 0.000 1.942 349 G N 0.878 109.271 108.800 -0.677 0.000 2.349 349 G HA2 0.455 4.417 3.960 0.003 0.000 0.294 349 G HA3 0.455 4.417 3.960 0.003 0.000 0.294 349 G C -2.299 172.379 174.900 -0.370 0.000 1.380 349 G CA -0.636 44.144 45.100 -0.534 0.000 0.811 349 G HN 0.093 nan 8.290 nan 0.000 0.519 350 Q N -0.058 119.605 119.800 -0.227 0.000 2.271 350 Q HA 0.455 4.797 4.340 0.003 0.000 0.268 350 Q C -0.868 175.020 176.000 -0.187 0.000 1.021 350 Q CA -0.468 55.266 55.803 -0.116 0.000 0.802 350 Q CB 2.663 31.301 28.738 -0.167 0.000 1.282 350 Q HN 0.603 nan 8.270 nan 0.000 0.431 351 I N 1.860 122.344 120.570 -0.143 0.000 2.440 351 I HA 0.432 4.604 4.170 0.003 0.000 0.294 351 I C 0.373 176.413 176.117 -0.129 0.000 0.995 351 I CA -0.118 60.971 61.300 -0.350 0.000 1.306 351 I CB 1.326 39.103 38.000 -0.371 0.000 1.407 351 I HN 0.673 nan 8.210 nan 0.000 0.501 352 S N 3.911 119.516 115.700 -0.158 0.000 2.651 352 S HA 0.779 5.251 4.470 0.003 0.000 0.279 352 S C -0.479 174.142 174.600 0.036 0.000 1.148 352 S CA -1.062 57.140 58.200 0.004 0.000 0.837 352 S CB 1.431 64.644 63.200 0.022 0.000 1.138 352 S HN 0.763 nan 8.310 nan 0.000 0.478 353 A N -0.022 122.846 122.820 0.081 0.000 2.561 353 A HA 0.512 4.834 4.320 0.003 0.000 0.234 353 A C 1.531 179.174 177.584 0.098 0.000 1.055 353 A CA 0.631 52.730 52.037 0.103 0.000 0.756 353 A CB -1.353 17.692 19.000 0.076 0.000 0.986 353 A HN 2.604 nan 8.150 nan 0.000 0.505 354 G N -0.031 108.847 108.800 0.130 0.000 2.254 354 G HA2 -0.243 3.718 3.960 0.003 0.000 0.225 354 G HA3 -0.243 3.718 3.960 0.003 0.000 0.225 354 G C 0.235 175.234 174.900 0.166 0.000 1.003 354 G CA 0.359 45.528 45.100 0.115 0.000 0.622 354 G HN 1.675 nan 8.290 nan 0.000 0.507 355 Y N 2.344 122.645 120.300 0.003 0.000 2.721 355 Y HA 0.455 5.007 4.550 0.003 0.000 0.329 355 Y C 0.700 176.666 175.900 0.111 0.000 1.211 355 Y CA 0.037 58.097 58.100 -0.066 0.000 1.512 355 Y CB 1.024 39.256 38.460 -0.380 0.000 1.249 355 Y HN 0.275 nan 8.280 nan 0.000 0.549 356 S N 8.461 124.099 115.700 -0.103 0.000 2.062 356 S HA 0.470 4.942 4.470 0.003 0.000 0.163 356 S C -2.734 171.744 174.600 -0.204 0.000 1.612 356 S CA -1.286 56.869 58.200 -0.075 0.000 1.251 356 S CB -0.277 62.927 63.200 0.006 0.000 1.174 356 S HN 0.537 nan 8.310 nan 0.000 0.428 357 P HA 0.305 nan 4.420 nan 0.000 0.279 357 P C -0.605 176.610 177.300 -0.142 0.000 1.282 357 P CA -0.624 62.302 63.100 -0.290 0.000 0.788 357 P CB 0.547 32.009 31.700 -0.398 0.000 1.139 358 V N 0.899 120.731 119.914 -0.136 0.000 2.649 358 V HA 0.174 4.295 4.120 0.003 0.000 0.292 358 V C 0.141 176.117 176.094 -0.197 0.000 1.055 358 V CA 0.050 62.223 62.300 -0.212 0.000 1.023 358 V CB 0.498 32.142 31.823 -0.298 0.000 0.992 358 V HN 0.276 nan 8.190 nan 0.000 0.480 359 L N 4.089 125.156 121.223 -0.260 0.000 2.356 359 L HA 0.492 4.834 4.340 0.003 0.000 0.277 359 L C -0.217 176.519 176.870 -0.224 0.000 0.996 359 L CA 0.005 54.707 54.840 -0.229 0.000 0.822 359 L CB 1.837 43.645 42.059 -0.419 0.000 1.256 359 L HN 0.549 nan 8.230 nan 0.000 0.413 360 D N 2.460 122.802 120.400 -0.097 0.000 2.396 360 D HA 0.181 4.823 4.640 0.003 0.000 0.225 360 D C -0.956 175.325 176.300 -0.030 0.000 1.121 360 D CA 0.024 53.987 54.000 -0.060 0.000 0.853 360 D CB 1.526 42.341 40.800 0.025 0.000 1.043 360 D HN 0.364 nan 8.370 nan 0.000 0.500 361 C N 6.080 125.290 119.300 -0.149 0.000 2.319 361 C HA 0.251 4.713 4.460 0.003 0.000 0.323 361 C C 1.191 175.927 174.990 -0.423 0.000 1.277 361 C CA -0.271 58.669 59.018 -0.130 0.000 1.517 361 C CB -0.690 26.956 27.740 -0.156 0.000 2.206 361 C HN 0.934 nan 8.230 nan 0.000 0.486 362 H N 2.657 121.736 119.070 0.015 0.000 1.452 362 H HA -0.312 4.246 4.556 0.003 0.000 0.090 362 H C 1.071 176.410 175.328 0.018 0.000 0.977 362 H CA 2.295 58.348 56.048 0.009 0.000 1.901 362 H CB -1.930 27.827 29.762 -0.010 0.000 2.257 362 H HN 0.689 nan 8.280 nan 0.000 0.961 363 T N -0.524 114.041 114.554 0.017 0.000 3.169 363 T HA 0.653 5.005 4.350 0.003 0.000 0.250 363 T C 0.865 175.494 174.700 -0.119 0.000 1.111 363 T CA 0.326 62.423 62.100 -0.004 0.000 1.010 363 T CB -0.342 68.588 68.868 0.102 0.000 0.984 363 T HN 0.846 nan 8.240 nan 0.000 0.537 364 A N 1.416 123.995 122.820 -0.401 0.000 2.310 364 A HA 0.529 4.851 4.320 0.003 0.000 0.299 364 A C -0.352 177.154 177.584 -0.129 0.000 1.147 364 A CA -0.697 51.174 52.037 -0.276 0.000 0.818 364 A CB 0.332 19.078 19.000 -0.424 0.000 1.096 364 A HN 0.628 nan 8.150 nan 0.000 0.495 365 H N 3.181 122.168 119.070 -0.138 0.000 2.917 365 H HA 0.555 5.113 4.556 0.003 0.000 0.279 365 H C -1.675 173.607 175.328 -0.077 0.000 1.211 365 H CA -0.139 55.852 56.048 -0.095 0.000 1.534 365 H CB 0.176 29.898 29.762 -0.066 0.000 1.581 365 H HN 0.585 nan 8.280 nan 0.000 0.510 366 I N 2.371 122.805 120.570 -0.228 0.000 2.769 366 I HA 0.402 4.574 4.170 0.003 0.000 0.298 366 I C -0.075 175.927 176.117 -0.191 0.000 1.128 366 I CA -1.139 60.070 61.300 -0.152 0.000 1.031 366 I CB 2.191 40.140 38.000 -0.085 0.000 1.235 366 I HN 0.498 nan 8.210 nan 0.000 0.423 367 A N 3.922 126.665 122.820 -0.128 0.000 2.362 367 A HA 0.580 4.902 4.320 0.003 0.000 0.276 367 A C -0.627 176.910 177.584 -0.078 0.000 1.153 367 A CA -0.139 51.831 52.037 -0.111 0.000 0.813 367 A CB 0.124 19.081 19.000 -0.073 0.000 1.081 367 A HN 0.771 nan 8.150 nan 0.000 0.507 368 C N 1.620 120.876 119.300 -0.073 0.000 2.561 368 C HA 0.689 5.151 4.460 0.003 0.000 0.319 368 C C 0.538 175.572 174.990 0.073 0.000 1.198 368 C CA -0.688 58.309 59.018 -0.035 0.000 1.665 368 C CB 1.412 29.079 27.740 -0.121 0.000 2.258 368 C HN 1.000 nan 8.230 nan 0.000 0.493 369 R N 1.096 121.633 120.500 0.061 0.000 2.297 369 R HA 0.385 4.727 4.340 0.003 0.000 0.308 369 R C -1.092 175.256 176.300 0.081 0.000 1.029 369 R CA -0.382 55.782 56.100 0.106 0.000 0.929 369 R CB 0.308 30.632 30.300 0.040 0.000 1.046 369 R HN 0.629 nan 8.270 nan 0.000 0.461 370 F N 4.437 124.346 119.950 -0.068 0.000 2.662 370 F HA 0.011 4.540 4.527 0.003 0.000 0.365 370 F C 1.237 176.934 175.800 -0.172 0.000 1.222 370 F CA 0.061 57.920 58.000 -0.235 0.000 1.315 370 F CB -0.184 38.784 39.000 -0.052 0.000 1.711 370 F HN 0.746 nan 8.300 nan 0.000 0.651 371 D N 1.083 121.427 120.400 -0.093 0.000 2.133 371 D HA -0.186 4.456 4.640 0.003 0.000 0.192 371 D C 0.356 176.636 176.300 -0.034 0.000 1.001 371 D CA 1.703 55.669 54.000 -0.056 0.000 0.844 371 D CB 0.306 41.048 40.800 -0.097 0.000 0.944 371 D HN 0.495 nan 8.370 nan 0.000 0.447 372 E N -1.176 118.976 120.200 -0.079 0.000 2.321 372 E HA 0.314 4.665 4.350 0.003 0.000 0.278 372 E C -1.043 175.540 176.600 -0.028 0.000 0.902 372 E CA -0.551 55.840 56.400 -0.015 0.000 0.758 372 E CB 1.873 31.579 29.700 0.009 0.000 1.213 372 E HN -0.020 nan 8.360 nan 0.000 0.426 373 L N 5.593 126.840 121.223 0.040 0.000 2.352 373 L HA 0.241 4.583 4.340 0.003 0.000 0.272 373 L C 1.284 178.146 176.870 -0.012 0.000 1.109 373 L CA -0.114 54.740 54.840 0.023 0.000 0.952 373 L CB 0.011 42.103 42.059 0.056 0.000 1.314 373 L HN 0.618 nan 8.230 nan 0.000 0.427 374 L N 1.786 122.964 121.223 -0.076 0.000 1.990 374 L HA -0.142 4.200 4.340 0.003 0.000 0.213 374 L C 0.889 177.595 176.870 -0.273 0.000 1.072 374 L CA 1.601 56.330 54.840 -0.186 0.000 0.755 374 L CB -0.260 41.727 42.059 -0.120 0.000 0.889 374 L HN 0.716 nan 8.230 nan 0.000 0.432 375 E N -1.373 118.737 120.200 -0.149 0.000 2.396 375 E HA 0.291 4.642 4.350 0.003 0.000 0.280 375 E C -1.252 175.302 176.600 -0.076 0.000 1.065 375 E CA -0.898 55.424 56.400 -0.131 0.000 0.831 375 E CB 1.634 31.255 29.700 -0.131 0.000 1.272 375 E HN -0.072 nan 8.360 nan 0.000 0.443 376 K N 1.463 121.819 120.400 -0.074 0.000 2.130 376 K HA 0.402 4.724 4.320 0.003 0.000 0.268 376 K C -0.918 175.653 176.600 -0.047 0.000 0.983 376 K CA -0.476 55.776 56.287 -0.060 0.000 0.893 376 K CB 0.972 33.424 32.500 -0.081 0.000 1.066 376 K HN 0.528 nan 8.250 nan 0.000 0.450 377 N N 1.980 120.660 118.700 -0.033 0.000 2.357 377 N HA 0.063 4.805 4.740 0.003 0.000 0.284 377 N C -1.728 173.769 175.510 -0.021 0.000 1.236 377 N CA -0.724 52.310 53.050 -0.027 0.000 0.774 377 N CB 1.754 40.229 38.487 -0.021 0.000 1.534 377 N HN 0.665 nan 8.380 nan 0.000 0.478 378 D N 0.596 120.985 120.400 -0.019 0.000 2.338 378 D HA 0.079 4.721 4.640 0.003 0.000 0.255 378 D C 1.348 177.642 176.300 -0.010 0.000 1.237 378 D CA -0.119 53.871 54.000 -0.016 0.000 0.883 378 D CB 0.931 41.722 40.800 -0.015 0.000 1.087 378 D HN 0.377 nan 8.370 nan 0.000 0.485 379 R N 3.349 123.843 120.500 -0.009 0.000 2.143 379 R HA -0.251 4.091 4.340 0.003 0.000 0.239 379 R C 1.843 178.160 176.300 0.028 0.000 1.126 379 R CA 1.826 57.928 56.100 0.004 0.000 0.927 379 R CB 0.065 30.363 30.300 -0.004 0.000 0.860 379 R HN 0.532 nan 8.270 nan 0.000 0.433 380 R N -0.489 120.021 120.500 0.017 0.000 2.096 380 R HA -0.086 4.256 4.340 0.003 0.000 0.235 380 R C 2.492 178.819 176.300 0.045 0.000 1.127 380 R CA 1.808 57.936 56.100 0.047 0.000 0.968 380 R CB -0.143 30.143 30.300 -0.024 0.000 0.861 380 R HN 0.410 nan 8.270 nan 0.000 0.440 381 S N -1.676 114.033 115.700 0.015 0.000 2.456 381 S HA 0.149 4.620 4.470 0.003 0.000 0.224 381 S C 1.602 176.204 174.600 0.003 0.000 1.035 381 S CA 0.541 58.747 58.200 0.010 0.000 0.940 381 S CB 0.838 64.040 63.200 0.002 0.000 0.799 381 S HN 0.477 nan 8.310 nan 0.000 0.508 382 G N 1.643 110.442 108.800 -0.001 0.000 2.194 382 G HA2 -0.296 3.666 3.960 0.003 0.000 0.236 382 G HA3 -0.296 3.666 3.960 0.003 0.000 0.236 382 G C 0.038 174.931 174.900 -0.011 0.000 0.987 382 G CA 0.220 45.315 45.100 -0.008 0.000 0.635 382 G HN 0.824 nan 8.290 nan 0.000 0.520 383 K N 1.268 121.663 120.400 -0.010 0.000 2.485 383 K HA 0.241 4.563 4.320 0.003 0.000 0.277 383 K C 0.543 177.132 176.600 -0.018 0.000 0.990 383 K CA 0.117 56.397 56.287 -0.012 0.000 0.994 383 K CB 0.294 32.788 32.500 -0.010 0.000 0.906 383 K HN 0.268 nan 8.250 nan 0.000 0.488 384 K N 4.538 124.925 120.400 -0.021 0.000 2.322 384 K HA 0.075 4.397 4.320 0.003 0.000 0.283 384 K C 0.592 177.175 176.600 -0.029 0.000 1.042 384 K CA -0.218 56.052 56.287 -0.029 0.000 0.958 384 K CB 0.554 33.034 32.500 -0.033 0.000 0.984 384 K HN 0.665 nan 8.250 nan 0.000 0.473 385 L N 2.878 124.080 121.223 -0.035 0.000 2.425 385 L HA 0.144 4.486 4.340 0.003 0.000 0.215 385 L C 0.439 177.287 176.870 -0.038 0.000 1.065 385 L CA 0.244 55.064 54.840 -0.034 0.000 0.842 385 L CB 0.105 42.142 42.059 -0.037 0.000 1.033 385 L HN 0.757 nan 8.230 nan 0.000 0.474 386 E N -1.745 118.426 120.200 -0.048 0.000 2.416 386 E HA 0.251 4.603 4.350 0.003 0.000 0.280 386 E C -1.677 174.884 176.600 -0.066 0.000 1.055 386 E CA -0.864 55.508 56.400 -0.047 0.000 0.825 386 E CB 1.632 31.301 29.700 -0.051 0.000 1.312 386 E HN -0.213 nan 8.360 nan 0.000 0.452 387 D N 0.374 120.743 120.400 -0.053 0.000 2.163 387 D HA 0.242 4.883 4.640 0.003 0.000 0.248 387 D C -0.699 175.579 176.300 -0.037 0.000 1.035 387 D CA -0.222 53.716 54.000 -0.102 0.000 0.872 387 D CB 0.759 41.540 40.800 -0.032 0.000 1.183 387 D HN 0.649 nan 8.370 nan 0.000 0.445 388 H N -0.665 118.389 119.070 -0.026 0.000 2.527 388 H HA -0.140 4.418 4.556 0.003 0.000 0.321 388 H C -2.049 173.257 175.328 -0.037 0.000 1.092 388 H CA -0.125 55.908 56.048 -0.025 0.000 1.118 388 H CB -1.344 28.409 29.762 -0.015 0.000 1.536 388 H HN 0.207 nan 8.280 nan 0.000 0.407 389 P HA -0.052 nan 4.420 nan 0.000 0.269 389 P C 0.560 177.844 177.300 -0.026 0.000 1.217 389 P CA -0.127 62.932 63.100 -0.069 0.000 0.783 389 P CB 1.010 32.618 31.700 -0.154 0.000 0.898 390 K N 0.651 121.025 120.400 -0.044 0.000 2.361 390 K HA 0.145 4.467 4.320 0.003 0.000 0.196 390 K C 0.755 177.494 176.600 0.232 0.000 1.039 390 K CA 0.758 57.112 56.287 0.112 0.000 1.001 390 K CB -0.414 32.214 32.500 0.214 0.000 0.795 390 K HN 0.642 nan 8.250 nan 0.000 0.495 391 F N -1.945 118.007 119.950 0.004 0.000 2.858 391 F HA 0.532 5.061 4.527 0.003 0.000 0.319 391 F C -1.685 174.114 175.800 -0.001 0.000 1.166 391 F CA -1.661 56.331 58.000 -0.014 0.000 0.899 391 F CB 0.790 39.769 39.000 -0.036 0.000 1.332 391 F HN -0.306 nan 8.300 nan 0.000 0.461 392 L N 1.856 123.175 121.223 0.159 0.000 2.388 392 L HA 0.707 5.049 4.340 0.003 0.000 0.264 392 L C -0.821 176.173 176.870 0.206 0.000 0.998 392 L CA -0.917 53.971 54.840 0.080 0.000 0.817 392 L CB 2.403 44.509 42.059 0.079 0.000 1.338 392 L HN 0.909 nan 8.230 nan 0.000 0.414 393 K N -0.300 120.200 120.400 0.167 0.000 2.372 393 K HA 0.583 4.905 4.320 0.003 0.000 0.251 393 K C -0.808 175.884 176.600 0.153 0.000 1.055 393 K CA -0.793 55.607 56.287 0.190 0.000 0.879 393 K CB 1.585 34.202 32.500 0.196 0.000 1.384 393 K HN 0.400 nan 8.250 nan 0.000 0.465 394 S N -0.319 115.487 115.700 0.176 0.000 2.573 394 S HA 0.231 4.703 4.470 0.003 0.000 0.297 394 S C 1.134 175.783 174.600 0.080 0.000 1.280 394 S CA 1.040 59.326 58.200 0.143 0.000 1.061 394 S CB -0.040 63.249 63.200 0.148 0.000 0.812 394 S HN 1.021 nan 8.310 nan 0.000 0.500 395 G N 2.788 111.621 108.800 0.055 0.000 2.284 395 G HA2 -0.222 3.740 3.960 0.003 0.000 0.247 395 G HA3 -0.222 3.740 3.960 0.003 0.000 0.247 395 G C -0.196 174.717 174.900 0.022 0.000 1.012 395 G CA 0.035 45.153 45.100 0.029 0.000 0.618 395 G HN 0.662 nan 8.290 nan 0.000 0.521 396 D N 1.441 121.861 120.400 0.033 0.000 2.399 396 D HA 0.558 5.200 4.640 0.003 0.000 0.241 396 D C 0.515 176.829 176.300 0.024 0.000 1.133 396 D CA 1.156 55.168 54.000 0.019 0.000 0.890 396 D CB 1.351 42.162 40.800 0.018 0.000 1.201 396 D HN 0.829 nan 8.370 nan 0.000 0.432 397 A N 0.942 123.768 122.820 0.010 0.000 2.319 397 A HA 0.721 5.043 4.320 0.003 0.000 0.310 397 A C -0.784 176.807 177.584 0.011 0.000 1.152 397 A CA -0.439 51.607 52.037 0.014 0.000 0.783 397 A CB 1.327 20.328 19.000 0.002 0.000 1.184 397 A HN 0.547 nan 8.150 nan 0.000 0.474 398 A N 1.573 124.412 122.820 0.033 0.000 2.587 398 A HA 0.714 5.036 4.320 0.003 0.000 0.293 398 A C -1.577 176.029 177.584 0.037 0.000 1.087 398 A CA -0.523 51.527 52.037 0.022 0.000 0.692 398 A CB 1.101 20.114 19.000 0.022 0.000 1.291 398 A HN 1.566 nan 8.150 nan 0.000 0.407 399 L N 1.638 122.866 121.223 0.007 0.000 2.265 399 L HA 0.666 5.008 4.340 0.003 0.000 0.288 399 L C -0.873 175.986 176.870 -0.019 0.000 1.058 399 L CA -0.000 54.848 54.840 0.014 0.000 0.809 399 L CB 1.085 43.139 42.059 -0.008 0.000 1.179 399 L HN 0.459 nan 8.230 nan 0.000 0.429 400 V N 5.050 124.946 119.914 -0.030 0.000 2.680 400 V HA 0.455 4.577 4.120 0.003 0.000 0.309 400 V C -0.314 175.582 176.094 -0.329 0.000 1.052 400 V CA -0.970 61.184 62.300 -0.243 0.000 0.908 400 V CB 1.965 33.491 31.823 -0.495 0.000 1.001 400 V HN 0.712 nan 8.190 nan 0.000 0.431 401 K N 3.453 123.617 120.400 -0.393 0.000 2.240 401 K HA 0.567 4.888 4.320 0.003 0.000 0.271 401 K C -1.535 174.729 176.600 -0.560 0.000 1.018 401 K CA -0.292 55.809 56.287 -0.308 0.000 0.874 401 K CB 0.663 33.064 32.500 -0.165 0.000 1.098 401 K HN 0.455 nan 8.250 nan 0.000 0.458 402 F N 2.582 122.217 119.950 -0.525 0.000 2.470 402 F HA 0.453 4.982 4.527 0.003 0.000 0.329 402 F C -0.192 175.200 175.800 -0.679 0.000 1.072 402 F CA -0.877 56.687 58.000 -0.727 0.000 0.989 402 F CB 1.969 40.253 39.000 -1.194 0.000 1.193 402 F HN 0.056 nan 8.300 nan 0.000 0.481 403 V N 3.725 123.493 119.914 -0.243 0.000 2.419 403 V HA 0.310 4.432 4.120 0.003 0.000 0.287 403 V C -2.312 173.714 176.094 -0.113 0.000 1.017 403 V CA -1.772 60.422 62.300 -0.177 0.000 0.844 403 V CB 1.669 33.432 31.823 -0.101 0.000 1.011 403 V HN 0.489 nan 8.190 nan 0.000 0.429 404 P HA 0.126 nan 4.420 nan 0.000 0.271 404 P C 0.825 178.114 177.300 -0.018 0.000 1.216 404 P CA 0.052 63.136 63.100 -0.027 0.000 0.771 404 P CB 1.457 33.184 31.700 0.045 0.000 0.864 405 S N 2.903 118.592 115.700 -0.019 0.000 2.406 405 S HA -0.024 4.448 4.470 0.003 0.000 0.228 405 S C 0.663 175.260 174.600 -0.005 0.000 1.020 405 S CA 0.649 58.842 58.200 -0.012 0.000 0.965 405 S CB -0.295 62.897 63.200 -0.014 0.000 0.798 405 S HN 0.445 nan 8.310 nan 0.000 0.488 406 K N 1.227 121.625 120.400 -0.003 0.000 2.295 406 K HA 0.551 4.873 4.320 0.003 0.000 0.239 406 K C -3.190 173.417 176.600 0.012 0.000 0.991 406 K CA -2.734 53.555 56.287 0.004 0.000 0.845 406 K CB 0.707 33.208 32.500 0.003 0.000 1.197 406 K HN -0.099 nan 8.250 nan 0.000 0.441 407 P HA -0.047 nan 4.420 nan 0.000 0.261 407 P C -0.984 176.335 177.300 0.032 0.000 1.183 407 P CA 0.638 63.753 63.100 0.026 0.000 0.761 407 P CB 0.363 32.077 31.700 0.023 0.000 0.785 408 M N 3.552 123.180 119.600 0.046 0.000 2.484 408 M HA 0.506 4.988 4.480 0.003 0.000 0.289 408 M C -1.810 174.528 176.300 0.064 0.000 1.206 408 M CA -0.766 54.566 55.300 0.053 0.000 0.892 408 M CB 1.929 34.564 32.600 0.058 0.000 1.712 408 M HN 0.372 nan 8.290 nan 0.000 0.462 409 C N 5.287 124.626 119.300 0.066 0.000 2.396 409 C HA 0.931 5.393 4.460 0.003 0.000 0.321 409 C C -0.975 174.034 174.990 0.032 0.000 1.233 409 C CA -0.180 58.860 59.018 0.037 0.000 1.440 409 C CB 0.398 28.147 27.740 0.016 0.000 2.110 409 C HN 0.793 nan 8.230 nan 0.000 0.473 410 V N 3.551 123.432 119.914 -0.055 0.000 3.182 410 V HA 0.814 4.936 4.120 0.003 0.000 0.308 410 V C -1.178 174.844 176.094 -0.120 0.000 1.240 410 V CA -0.545 61.680 62.300 -0.125 0.000 1.063 410 V CB 1.958 33.547 31.823 -0.390 0.000 1.076 410 V HN 0.777 nan 8.190 nan 0.000 0.446 411 E N 0.252 120.399 120.200 -0.089 0.000 2.392 411 E HA 0.735 5.087 4.350 0.003 0.000 0.269 411 E C -0.605 176.030 176.600 0.057 0.000 0.924 411 E CA -0.743 55.671 56.400 0.023 0.000 0.784 411 E CB 2.369 32.144 29.700 0.124 0.000 1.292 411 E HN 1.194 nan 8.360 nan 0.000 0.447 412 A N 1.226 124.108 122.820 0.103 0.000 2.362 412 A HA 0.174 4.496 4.320 0.003 0.000 0.276 412 A C 0.631 178.275 177.584 0.099 0.000 1.153 412 A CA -0.248 51.850 52.037 0.102 0.000 0.813 412 A CB -0.288 18.760 19.000 0.080 0.000 1.081 412 A HN 0.688 nan 8.150 nan 0.000 0.507 413 F N 3.275 123.217 119.950 -0.013 0.000 2.111 413 F HA -0.329 4.201 4.527 0.004 0.000 0.300 413 F C 2.696 178.460 175.800 -0.060 0.000 1.088 413 F CA 2.870 60.848 58.000 -0.037 0.000 1.243 413 F CB -0.125 38.838 39.000 -0.060 0.000 0.996 413 F HN 0.657 nan 8.300 nan 0.000 0.483 414 S N -0.684 115.059 115.700 0.071 0.000 2.387 414 S HA -0.258 4.214 4.470 0.003 0.000 0.230 414 S C 1.724 176.212 174.600 -0.187 0.000 1.035 414 S CA 1.716 59.895 58.200 -0.034 0.000 1.014 414 S CB -0.677 62.523 63.200 -0.001 0.000 0.836 414 S HN 0.690 nan 8.310 nan 0.000 0.466 415 E N -0.427 119.628 120.200 -0.242 0.000 2.162 415 E HA 0.115 4.467 4.350 0.003 0.000 0.193 415 E C -0.416 175.690 176.600 -0.823 0.000 0.953 415 E CA 0.481 56.571 56.400 -0.517 0.000 0.849 415 E CB 0.164 29.547 29.700 -0.528 0.000 0.810 415 E HN 0.690 nan 8.360 nan 0.000 0.470 416 Y N -0.324 119.853 120.300 -0.205 0.000 2.535 416 Y HA 0.251 4.802 4.550 0.003 0.000 0.351 416 Y C -2.189 173.508 175.900 -0.339 0.000 1.050 416 Y CA -2.298 55.661 58.100 -0.234 0.000 1.168 416 Y CB 1.088 39.440 38.460 -0.180 0.000 1.116 416 Y HN -0.007 nan 8.280 nan 0.000 0.654 417 P HA -0.235 nan 4.420 nan 0.000 0.222 417 P C -1.354 175.732 177.300 -0.356 0.000 1.157 417 P CA 2.093 64.653 63.100 -0.901 0.000 0.905 417 P CB -0.634 30.560 31.700 -0.844 0.000 0.792 418 P HA -0.079 nan 4.420 nan 0.000 0.223 418 P C 0.483 177.779 177.300 -0.008 0.000 1.144 418 P CA 1.245 64.315 63.100 -0.050 0.000 0.783 418 P CB -0.272 31.395 31.700 -0.055 0.000 0.771 419 L N -2.929 118.271 121.223 -0.038 0.000 3.122 419 L HA 0.436 4.778 4.340 0.003 0.000 0.274 419 L C 1.502 178.403 176.870 0.051 0.000 1.222 419 L CA 0.280 55.106 54.840 -0.023 0.000 1.028 419 L CB -0.142 41.774 42.059 -0.240 0.000 1.386 419 L HN -0.133 nan 8.230 nan 0.000 0.578 420 G N 0.078 108.949 108.800 0.118 0.000 3.441 420 G HA2 0.200 4.162 3.960 0.003 0.000 0.263 420 G HA3 0.200 4.162 3.960 0.003 0.000 0.263 420 G C 0.336 175.417 174.900 0.301 0.000 1.014 420 G CA -0.328 44.899 45.100 0.212 0.000 0.833 420 G HN 0.262 nan 8.290 nan 0.000 0.514 421 R N -0.266 120.378 120.500 0.240 0.000 2.561 421 R HA 0.752 5.094 4.340 0.003 0.000 0.297 421 R C -1.334 174.979 176.300 0.021 0.000 0.969 421 R CA -0.782 55.327 56.100 0.014 0.000 0.879 421 R CB 1.413 31.781 30.300 0.114 0.000 1.178 421 R HN 0.080 nan 8.270 nan 0.000 0.445 422 F N -0.239 119.676 119.950 -0.058 0.000 2.643 422 F HA 0.890 5.419 4.527 0.003 0.000 0.314 422 F C -1.503 174.253 175.800 -0.074 0.000 1.096 422 F CA -1.531 56.416 58.000 -0.088 0.000 0.953 422 F CB 1.455 40.356 39.000 -0.166 0.000 1.345 422 F HN 0.720 nan 8.300 nan 0.000 0.468 423 A N 1.157 124.120 122.820 0.237 0.000 2.330 423 A HA 0.745 5.067 4.320 0.003 0.000 0.327 423 A C -1.451 176.255 177.584 0.204 0.000 1.155 423 A CA -0.877 51.249 52.037 0.149 0.000 0.803 423 A CB 1.365 20.402 19.000 0.061 0.000 1.208 423 A HN 0.775 nan 8.150 nan 0.000 0.477 424 V N 3.111 123.148 119.914 0.206 0.000 2.318 424 V HA 0.350 4.472 4.120 0.003 0.000 0.271 424 V C 0.417 176.583 176.094 0.121 0.000 1.030 424 V CA -0.471 61.945 62.300 0.193 0.000 0.844 424 V CB 0.652 32.674 31.823 0.332 0.000 1.015 424 V HN 0.916 nan 8.190 nan 0.000 0.460 425 R N 3.933 124.471 120.500 0.064 0.000 2.308 425 R HA 0.590 4.932 4.340 0.003 0.000 0.305 425 R C -0.798 175.545 176.300 0.070 0.000 1.053 425 R CA 0.239 56.376 56.100 0.062 0.000 0.957 425 R CB 0.676 31.002 30.300 0.043 0.000 1.022 425 R HN 0.867 nan 8.270 nan 0.000 0.461 426 D N 2.484 122.945 120.400 0.103 0.000 2.912 426 D HA 0.144 4.786 4.640 0.003 0.000 0.263 426 D C -0.785 175.597 176.300 0.137 0.000 1.152 426 D CA -0.266 53.812 54.000 0.130 0.000 0.728 426 D CB 0.623 41.549 40.800 0.209 0.000 1.337 426 D HN 0.647 nan 8.370 nan 0.000 0.435 427 M N 1.912 121.589 119.600 0.127 0.000 2.302 427 M HA -0.260 4.222 4.480 0.003 0.000 0.200 427 M C -0.125 176.230 176.300 0.091 0.000 0.366 427 M CA 0.501 55.866 55.300 0.108 0.000 0.440 427 M CB -1.140 31.542 32.600 0.135 0.000 1.475 427 M HN 0.606 nan 8.290 nan 0.000 0.905 428 R N -1.192 119.358 120.500 0.083 0.000 3.516 428 R HA -0.196 4.146 4.340 0.003 0.000 0.271 428 R C 0.207 176.557 176.300 0.082 0.000 1.098 428 R CA 1.908 58.053 56.100 0.076 0.000 0.732 428 R CB -1.985 28.351 30.300 0.061 0.000 1.152 428 R HN 0.933 nan 8.270 nan 0.000 0.455 429 Q N -3.062 116.793 119.800 0.091 0.000 2.854 429 Q HA 0.326 4.668 4.340 0.003 0.000 0.328 429 Q C -1.368 174.685 176.000 0.087 0.000 0.808 429 Q CA -0.921 54.936 55.803 0.090 0.000 0.817 429 Q CB 0.966 29.756 28.738 0.087 0.000 1.377 429 Q HN -0.049 nan 8.270 nan 0.000 0.497 430 T N 1.651 116.250 114.554 0.074 0.000 2.738 430 T HA 0.346 4.697 4.350 0.003 0.000 0.298 430 T C 0.810 175.533 174.700 0.039 0.000 0.962 430 T CA -0.010 62.127 62.100 0.061 0.000 0.972 430 T CB 0.955 69.849 68.868 0.044 0.000 0.928 430 T HN 0.489 nan 8.240 nan 0.000 0.474 431 V N 0.996 120.929 119.914 0.031 0.000 3.354 431 V HA 0.706 4.828 4.120 0.003 0.000 0.258 431 V C 0.675 176.704 176.094 -0.108 0.000 1.159 431 V CA 0.381 62.618 62.300 -0.105 0.000 1.125 431 V CB -0.733 31.023 31.823 -0.111 0.000 0.774 431 V HN 0.874 nan 8.190 nan 0.000 0.464 432 A N -0.764 122.078 122.820 0.036 0.000 2.608 432 A HA 0.773 5.095 4.320 0.003 0.000 0.292 432 A C -1.387 176.243 177.584 0.077 0.000 1.066 432 A CA 0.049 52.134 52.037 0.080 0.000 0.676 432 A CB 1.989 21.115 19.000 0.209 0.000 1.277 432 A HN 0.976 nan 8.150 nan 0.000 0.413 433 V N 0.657 120.572 119.914 0.002 0.000 2.588 433 V HA 0.881 5.003 4.120 0.003 0.000 0.304 433 V C 0.169 176.078 176.094 -0.309 0.000 1.042 433 V CA 0.615 62.828 62.300 -0.145 0.000 0.877 433 V CB 1.686 33.424 31.823 -0.142 0.000 0.996 433 V HN 1.859 nan 8.190 nan 0.000 0.425 434 G N 4.303 112.593 108.800 -0.850 0.000 2.569 434 G HA2 0.699 4.661 3.960 0.003 0.000 0.300 434 G HA3 0.699 4.661 3.960 0.003 0.000 0.300 434 G C -1.589 172.704 174.900 -1.012 0.000 1.269 434 G CA -0.679 43.797 45.100 -1.039 0.000 0.959 434 G HN 1.017 nan 8.290 nan 0.000 0.478 435 V N 1.862 121.472 119.914 -0.506 0.000 2.525 435 V HA 0.334 4.456 4.120 0.003 0.000 0.299 435 V C -0.234 175.833 176.094 -0.045 0.000 1.034 435 V CA -0.984 61.109 62.300 -0.345 0.000 0.863 435 V CB 1.535 33.089 31.823 -0.447 0.000 0.999 435 V HN 0.601 nan 8.190 nan 0.000 0.423 436 I N 4.978 125.602 120.570 0.090 0.000 2.598 436 I HA 0.223 4.395 4.170 0.003 0.000 0.284 436 I C 1.090 177.301 176.117 0.157 0.000 1.140 436 I CA 0.322 61.731 61.300 0.181 0.000 1.420 436 I CB 0.801 38.866 38.000 0.108 0.000 1.387 436 I HN 0.707 nan 8.210 nan 0.000 0.553 437 K N 3.678 124.178 120.400 0.166 0.000 2.365 437 K HA 0.149 4.471 4.320 0.003 0.000 0.195 437 K C 0.257 176.927 176.600 0.115 0.000 1.079 437 K CA 0.441 56.799 56.287 0.119 0.000 0.979 437 K CB 0.477 33.034 32.500 0.094 0.000 0.929 437 K HN 0.746 nan 8.250 nan 0.000 0.523 438 S N -0.337 115.453 115.700 0.151 0.000 2.535 438 S HA 0.598 5.070 4.470 0.003 0.000 0.272 438 S C -0.707 174.004 174.600 0.185 0.000 1.149 438 S CA -0.936 57.345 58.200 0.134 0.000 0.888 438 S CB 2.185 65.448 63.200 0.104 0.000 1.110 438 S HN -0.181 nan 8.310 nan 0.000 0.463 439 V N 1.355 121.360 119.914 0.152 0.000 2.709 439 V HA 0.547 4.669 4.120 0.003 0.000 0.308 439 V C -1.111 175.059 176.094 0.127 0.000 1.062 439 V CA -0.626 61.782 62.300 0.180 0.000 0.901 439 V CB 1.955 33.859 31.823 0.137 0.000 1.003 439 V HN 1.028 nan 8.190 nan 0.000 0.425 440 D N 3.700 124.177 120.400 0.129 0.000 2.500 440 D HA 0.314 4.956 4.640 0.003 0.000 0.219 440 D C 0.144 176.489 176.300 0.075 0.000 1.137 440 D CA -0.134 53.916 54.000 0.083 0.000 0.946 440 D CB 0.346 41.185 40.800 0.065 0.000 1.022 440 D HN 0.488 nan 8.370 nan 0.000 0.518 441 K N 0.000 120.437 120.400 0.062 0.000 2.780 441 K HA 0.000 4.322 4.320 0.003 0.000 0.191 441 K CA 0.000 56.316 56.287 0.048 0.000 0.838 441 K CB 0.000 32.524 32.500 0.040 0.000 1.064 441 K HN 0.000 nan 8.250 nan 0.000 0.543