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 1s2v_1_D DATA FIRST_RESID 4 DATA SEQUENCE KVKKTTQLKQ MLNSKDLEFI MEAHNGLSAR IVQEAGFKGI WGSGLSVSAQ DATA SEQUENCE LGVRDSNEAS WTQVVEVLEF MSDASDVPIL LDADTGYGNF NNARRLVRKL DATA SEQUENCE EDRGVAGACL EDKLFPXXXX XXXXXXQPLA DIEEFALKIK ACKDSQTDPD DATA SEQUENCE FCIVARVEAF IAGWGLDEAL KRAEAYRNAG ADAILMHSKK ADPSDIEAFM DATA SEQUENCE KAWNNQGPVV IVPTKYYKTP TDHFRDMGVS MVIWANHNLR ASVSAIQQTT DATA SEQUENCE KQIYDDQSLV NVEDKIVSVK EIFRLQRDDE LVQAEDKYLP K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.614 176.600 0.023 0.000 0.988 4 K CA 0.000 56.301 56.287 0.024 0.000 0.838 4 K CB 0.000 32.516 32.500 0.026 0.000 1.064 5 V N -1.671 118.258 119.914 0.025 0.000 2.881 5 V HA 0.554 4.687 4.120 0.021 0.000 0.316 5 V C -0.232 175.879 176.094 0.028 0.000 1.070 5 V CA -1.178 61.137 62.300 0.025 0.000 0.976 5 V CB 1.464 33.301 31.823 0.024 0.000 1.038 5 V HN 0.753 nan 8.190 nan 0.000 0.446 6 K N 1.711 122.128 120.400 0.028 0.000 2.489 6 K HA 0.101 4.434 4.320 0.021 0.000 0.278 6 K C 0.878 177.497 176.600 0.032 0.000 1.000 6 K CA 0.033 56.340 56.287 0.033 0.000 1.012 6 K CB 0.814 33.336 32.500 0.037 0.000 0.903 6 K HN 0.669 nan 8.250 nan 0.000 0.485 7 K N 0.977 121.399 120.400 0.036 0.000 2.097 7 K HA -0.171 4.162 4.320 0.021 0.000 0.206 7 K C 2.182 178.792 176.600 0.017 0.000 1.049 7 K CA 2.131 58.437 56.287 0.030 0.000 0.933 7 K CB -0.260 32.262 32.500 0.036 0.000 0.717 7 K HN 0.776 nan 8.250 nan 0.000 0.442 8 T N -0.577 113.994 114.554 0.027 0.000 2.652 8 T HA -0.186 4.177 4.350 0.021 0.000 0.267 8 T C 2.099 176.798 174.700 -0.003 0.000 1.039 8 T CA 2.027 64.131 62.100 0.005 0.000 1.153 8 T CB -1.018 67.893 68.868 0.071 0.000 0.863 8 T HN 0.081 nan 8.240 nan 0.000 0.428 9 T N 2.304 116.869 114.554 0.018 0.000 2.720 9 T HA -0.153 4.209 4.350 0.021 0.000 0.268 9 T C 2.204 176.910 174.700 0.009 0.000 1.037 9 T CA 1.677 63.786 62.100 0.015 0.000 1.144 9 T CB -0.462 68.419 68.868 0.022 0.000 0.864 9 T HN 0.571 nan 8.240 nan 0.000 0.444 10 Q N 0.191 119.999 119.800 0.013 0.000 2.084 10 Q HA -0.066 4.287 4.340 0.021 0.000 0.202 10 Q C 2.370 178.373 176.000 0.005 0.000 0.978 10 Q CA 1.105 56.917 55.803 0.015 0.000 0.844 10 Q CB -0.400 28.354 28.738 0.025 0.000 0.898 10 Q HN 0.328 nan 8.270 nan 0.000 0.426 11 L N 1.310 122.527 121.223 -0.010 0.000 2.017 11 L HA -0.188 4.165 4.340 0.021 0.000 0.208 11 L C 2.238 179.090 176.870 -0.031 0.000 1.073 11 L CA 1.909 56.733 54.840 -0.028 0.000 0.745 11 L CB -0.386 41.633 42.059 -0.068 0.000 0.894 11 L HN 0.019 nan 8.230 nan 0.000 0.432 12 K N -1.051 119.331 120.400 -0.030 0.000 2.057 12 K HA -0.216 4.117 4.320 0.021 0.000 0.207 12 K C 2.139 178.735 176.600 -0.006 0.000 1.049 12 K CA 1.749 58.024 56.287 -0.019 0.000 0.931 12 K CB -0.107 32.388 32.500 -0.009 0.000 0.714 12 K HN 0.490 nan 8.250 nan 0.000 0.440 13 Q N -0.184 119.616 119.800 -0.001 0.000 2.084 13 Q HA -0.133 4.220 4.340 0.021 0.000 0.202 13 Q C 2.133 178.132 176.000 -0.001 0.000 0.978 13 Q CA 1.903 57.708 55.803 0.003 0.000 0.844 13 Q CB -0.049 28.694 28.738 0.009 0.000 0.898 13 Q HN 0.370 nan 8.270 nan 0.000 0.426 14 M N -0.019 119.578 119.600 -0.005 0.000 2.159 14 M HA -0.174 4.319 4.480 0.021 0.000 0.263 14 M C 1.964 178.247 176.300 -0.029 0.000 1.063 14 M CA 1.311 56.602 55.300 -0.014 0.000 1.110 14 M CB -0.106 32.487 32.600 -0.011 0.000 1.374 14 M HN 0.211 nan 8.290 nan 0.000 0.411 15 L N -0.211 120.997 121.223 -0.024 0.000 2.109 15 L HA -0.177 4.176 4.340 0.021 0.000 0.207 15 L C 1.923 178.790 176.870 -0.005 0.000 1.086 15 L CA 0.804 55.630 54.840 -0.022 0.000 0.760 15 L CB -0.634 41.416 42.059 -0.015 0.000 0.910 15 L HN 0.360 nan 8.230 nan 0.000 0.437 16 N N -0.661 118.040 118.700 0.001 0.000 2.446 16 N HA -0.041 4.712 4.740 0.021 0.000 0.179 16 N C 0.993 176.507 175.510 0.006 0.000 1.054 16 N CA 0.180 53.236 53.050 0.010 0.000 0.905 16 N CB 0.058 38.552 38.487 0.012 0.000 0.973 16 N HN 0.107 nan 8.380 nan 0.000 0.448 17 S N 0.622 116.321 115.700 -0.002 0.000 2.563 17 S HA 0.003 4.485 4.470 0.021 0.000 0.269 17 S C 1.190 175.789 174.600 -0.002 0.000 1.364 17 S CA 0.229 58.427 58.200 -0.002 0.000 1.010 17 S CB 0.874 64.068 63.200 -0.009 0.000 0.877 17 S HN 0.128 nan 8.310 nan 0.000 0.549 18 K N 0.490 120.891 120.400 0.002 0.000 2.353 18 K HA 0.129 4.462 4.320 0.021 0.000 0.195 18 K C -0.527 176.074 176.600 0.001 0.000 1.031 18 K CA 0.031 56.321 56.287 0.005 0.000 1.079 18 K CB 0.136 32.642 32.500 0.010 0.000 0.857 18 K HN 0.606 nan 8.250 nan 0.000 0.535 19 D N 0.816 121.213 120.400 -0.005 0.000 2.329 19 D HA 0.079 4.732 4.640 0.021 0.000 0.246 19 D C -0.672 175.595 176.300 -0.054 0.000 1.111 19 D CA -0.436 53.560 54.000 -0.006 0.000 0.941 19 D CB 0.941 41.746 40.800 0.008 0.000 1.169 19 D HN -0.151 nan 8.370 nan 0.000 0.441 20 L N 1.949 123.126 121.223 -0.076 0.000 2.313 20 L HA 0.214 4.566 4.340 0.021 0.000 0.282 20 L C -0.342 176.273 176.870 -0.426 0.000 1.092 20 L CA 0.053 54.758 54.840 -0.225 0.000 0.831 20 L CB 0.185 42.141 42.059 -0.171 0.000 1.159 20 L HN 0.209 nan 8.230 nan 0.000 0.442 21 E N 4.667 124.582 120.200 -0.475 0.000 2.222 21 E HA 0.409 4.772 4.350 0.021 0.000 0.272 21 E C -1.306 174.859 176.600 -0.726 0.000 0.982 21 E CA -0.309 55.837 56.400 -0.423 0.000 0.842 21 E CB 1.587 31.179 29.700 -0.180 0.000 1.144 21 E HN 0.409 nan 8.360 nan 0.000 0.397 22 F N 1.133 121.121 119.950 0.064 0.000 2.520 22 F HA 0.478 5.014 4.527 0.015 0.000 0.322 22 F C 0.297 176.162 175.800 0.109 0.000 1.103 22 F CA -1.078 56.946 58.000 0.040 0.000 0.926 22 F CB 1.254 40.474 39.000 0.366 0.000 1.154 22 F HN 0.258 nan 8.300 nan 0.000 0.453 23 I N 1.152 121.743 120.570 0.036 0.000 2.545 23 I HA 0.732 4.915 4.170 0.021 0.000 0.292 23 I C -1.093 174.943 176.117 -0.135 0.000 1.040 23 I CA -1.060 60.252 61.300 0.020 0.000 1.068 23 I CB 2.072 40.089 38.000 0.029 0.000 1.251 23 I HN 0.570 nan 8.210 nan 0.000 0.424 24 M N 4.882 124.291 119.600 -0.319 0.000 2.363 24 M HA 0.369 4.861 4.480 0.021 0.000 0.343 24 M C -0.077 176.204 176.300 -0.032 0.000 1.165 24 M CA -0.025 55.057 55.300 -0.363 0.000 1.046 24 M CB 1.269 33.188 32.600 -1.135 0.000 1.648 24 M HN 0.734 nan 8.290 nan 0.000 0.452 25 E N 2.942 123.213 120.200 0.118 0.000 2.384 25 E HA 0.455 4.818 4.350 0.021 0.000 0.266 25 E C -1.697 174.965 176.600 0.103 0.000 1.012 25 E CA 0.104 56.635 56.400 0.218 0.000 0.901 25 E CB 0.529 30.403 29.700 0.289 0.000 0.967 25 E HN 0.766 nan 8.360 nan 0.000 0.435 26 A N 4.456 127.315 122.820 0.065 0.000 2.539 26 A HA 0.413 4.746 4.320 0.021 0.000 0.296 26 A C -0.299 177.249 177.584 -0.059 0.000 1.073 26 A CA -0.562 51.438 52.037 -0.062 0.000 0.700 26 A CB 1.097 20.057 19.000 -0.067 0.000 1.296 26 A HN 0.878 nan 8.150 nan 0.000 0.405 27 H N -0.125 118.952 119.070 0.011 0.000 3.360 27 H HA 0.229 4.798 4.556 0.022 0.000 0.262 27 H C -0.254 175.074 175.328 -0.000 0.000 1.149 27 H CA 0.423 56.469 56.048 -0.004 0.000 1.181 27 H CB 0.330 30.089 29.762 -0.005 0.000 1.564 27 H HN 0.690 nan 8.280 nan 0.000 0.565 28 N N -0.543 118.024 118.700 -0.220 0.000 3.106 28 N HA 0.166 4.919 4.740 0.021 0.000 0.253 28 N C 1.152 176.620 175.510 -0.070 0.000 1.506 28 N CA -0.145 52.864 53.050 -0.069 0.000 0.876 28 N CB 0.447 38.933 38.487 -0.002 0.000 1.452 28 N HN -0.053 nan 8.380 nan 0.000 0.542 29 G N -0.195 108.599 108.800 -0.009 0.000 2.469 29 G HA2 -0.243 3.730 3.960 0.021 0.000 0.219 29 G HA3 -0.243 3.730 3.960 0.021 0.000 0.219 29 G C 1.034 175.932 174.900 -0.003 0.000 1.150 29 G CA 1.284 46.403 45.100 0.031 0.000 0.763 29 G HN 0.449 nan 8.290 nan 0.000 0.561 30 L N 1.916 123.119 121.223 -0.033 0.000 1.994 30 L HA -0.068 4.285 4.340 0.021 0.000 0.208 30 L C 3.193 180.032 176.870 -0.051 0.000 1.071 30 L CA 2.686 57.508 54.840 -0.030 0.000 0.745 30 L CB -0.930 41.112 42.059 -0.029 0.000 0.892 30 L HN 0.376 nan 8.230 nan 0.000 0.431 31 S N -0.767 114.855 115.700 -0.130 0.000 2.423 31 S HA -0.099 4.383 4.470 0.021 0.000 0.231 31 S C 2.098 176.650 174.600 -0.080 0.000 1.014 31 S CA 0.790 58.899 58.200 -0.151 0.000 0.965 31 S CB -0.917 62.050 63.200 -0.388 0.000 0.785 31 S HN 0.486 nan 8.310 nan 0.000 0.495 32 A N 2.432 125.214 122.820 -0.063 0.000 1.902 32 A HA -0.020 4.313 4.320 0.021 0.000 0.217 32 A C 2.294 179.894 177.584 0.027 0.000 1.181 32 A CA 1.687 53.719 52.037 -0.007 0.000 0.623 32 A CB -0.752 18.255 19.000 0.010 0.000 0.818 32 A HN 0.514 nan 8.150 nan 0.000 0.443 33 R N 0.108 120.623 120.500 0.025 0.000 2.081 33 R HA -0.035 4.318 4.340 0.021 0.000 0.235 33 R C 1.787 178.117 176.300 0.049 0.000 1.131 33 R CA 1.833 57.958 56.100 0.041 0.000 0.960 33 R CB -0.599 29.723 30.300 0.036 0.000 0.856 33 R HN 0.571 nan 8.270 nan 0.000 0.436 34 I N -0.493 120.100 120.570 0.039 0.000 2.315 34 I HA -0.221 3.962 4.170 0.021 0.000 0.248 34 I C 1.990 178.164 176.117 0.095 0.000 1.117 34 I CA 0.847 62.179 61.300 0.054 0.000 1.404 34 I CB -0.185 37.837 38.000 0.037 0.000 1.071 34 I HN 0.014 nan 8.210 nan 0.000 0.419 35 V N 0.643 120.618 119.914 0.101 0.000 2.407 35 V HA -0.320 3.812 4.120 0.021 0.000 0.248 35 V C 2.495 178.729 176.094 0.234 0.000 1.055 35 V CA 1.983 64.393 62.300 0.184 0.000 1.049 35 V CB -0.653 31.236 31.823 0.111 0.000 0.662 35 V HN 0.530 nan 8.190 nan 0.000 0.455 36 Q N -0.096 119.795 119.800 0.152 0.000 2.046 36 Q HA -0.235 4.118 4.340 0.021 0.000 0.200 36 Q C 2.241 178.309 176.000 0.113 0.000 0.975 36 Q CA 1.885 57.770 55.803 0.137 0.000 0.836 36 Q CB -0.110 28.686 28.738 0.096 0.000 0.896 36 Q HN 0.709 nan 8.270 nan 0.000 0.428 37 E N 0.027 120.282 120.200 0.090 0.000 2.160 37 E HA -0.191 4.171 4.350 0.021 0.000 0.195 37 E C 1.795 178.431 176.600 0.060 0.000 0.991 37 E CA 0.846 57.285 56.400 0.065 0.000 0.810 37 E CB -0.093 29.640 29.700 0.054 0.000 0.742 37 E HN 0.450 nan 8.360 nan 0.000 0.466 38 A N 0.212 123.087 122.820 0.091 0.000 2.067 38 A HA 0.056 4.389 4.320 0.021 0.000 0.219 38 A C 1.961 179.530 177.584 -0.025 0.000 1.158 38 A CA 1.480 53.552 52.037 0.058 0.000 0.661 38 A CB -0.172 18.916 19.000 0.147 0.000 0.801 38 A HN 0.398 nan 8.150 nan 0.000 0.452 39 G N -3.042 105.766 108.800 0.012 0.000 2.229 39 G HA2 -0.143 3.829 3.960 0.021 0.000 0.189 39 G HA3 -0.143 3.829 3.960 0.021 0.000 0.189 39 G C 0.019 174.894 174.900 -0.041 0.000 1.000 39 G CA -0.208 44.865 45.100 -0.045 0.000 0.663 39 G HN 0.252 nan 8.290 nan 0.000 0.493 40 F N 1.651 121.658 119.950 0.095 0.000 2.572 40 F HA 0.378 4.920 4.527 0.024 0.000 0.370 40 F C 1.747 177.611 175.800 0.106 0.000 1.103 40 F CA 0.670 58.747 58.000 0.128 0.000 1.286 40 F CB 0.883 39.976 39.000 0.154 0.000 1.105 40 F HN -0.047 nan 8.300 nan 0.000 0.583 41 K N 1.534 122.115 120.400 0.303 0.000 2.487 41 K HA 0.267 4.600 4.320 0.021 0.000 0.192 41 K C 0.668 177.373 176.600 0.176 0.000 1.027 41 K CA 0.268 56.669 56.287 0.189 0.000 1.054 41 K CB 0.115 32.702 32.500 0.146 0.000 0.824 41 K HN 0.783 nan 8.250 nan 0.000 0.510 42 G N 0.274 109.212 108.800 0.229 0.000 2.601 42 G HA2 0.545 4.518 3.960 0.021 0.000 0.291 42 G HA3 0.545 4.518 3.960 0.021 0.000 0.291 42 G C -1.694 173.288 174.900 0.136 0.000 1.456 42 G CA -0.794 44.397 45.100 0.151 0.000 0.804 42 G HN -0.009 nan 8.290 nan 0.000 0.499 43 I N 0.609 121.241 120.570 0.104 0.000 2.545 43 I HA 0.420 4.603 4.170 0.021 0.000 0.292 43 I C -0.843 175.371 176.117 0.161 0.000 1.040 43 I CA -0.774 60.584 61.300 0.096 0.000 1.068 43 I CB 2.604 40.644 38.000 0.066 0.000 1.251 43 I HN 0.632 nan 8.210 nan 0.000 0.424 44 W N 6.537 127.810 121.300 -0.046 0.000 2.291 44 W HA 0.541 5.212 4.660 0.019 0.000 0.312 44 W C -0.387 176.126 176.519 -0.010 0.000 1.061 44 W CA -0.932 56.389 57.345 -0.040 0.000 1.296 44 W CB 1.729 31.154 29.460 -0.058 0.000 1.223 44 W HN 0.636 nan 8.180 nan 0.000 0.421 45 G N 3.887 112.440 108.800 -0.411 0.000 2.865 45 G HA2 0.115 4.088 3.960 0.021 0.000 0.292 45 G HA3 0.115 4.088 3.960 0.021 0.000 0.292 45 G C 0.029 174.461 174.900 -0.781 0.000 0.800 45 G CA -0.298 44.558 45.100 -0.408 0.000 1.838 45 G HN 0.494 nan 8.290 nan 0.000 0.535 46 S N 1.630 116.914 115.700 -0.694 0.000 2.525 46 S HA 0.249 4.732 4.470 0.021 0.000 0.285 46 S C 1.895 176.358 174.600 -0.227 0.000 1.283 46 S CA 0.226 58.124 58.200 -0.502 0.000 1.072 46 S CB 0.742 63.977 63.200 0.060 0.000 0.867 46 S HN 0.582 nan 8.310 nan 0.000 0.492 47 G N 4.478 113.173 108.800 -0.175 0.000 2.418 47 G HA2 -0.164 3.809 3.960 0.021 0.000 0.217 47 G HA3 -0.164 3.809 3.960 0.021 0.000 0.217 47 G C 1.236 176.144 174.900 0.014 0.000 1.158 47 G CA 0.946 46.017 45.100 -0.049 0.000 0.771 47 G HN 0.717 nan 8.290 nan 0.000 0.545 48 L N 1.015 122.262 121.223 0.040 0.000 2.083 48 L HA 0.041 4.393 4.340 0.021 0.000 0.209 48 L C 2.813 179.691 176.870 0.014 0.000 1.083 48 L CA 2.338 57.201 54.840 0.038 0.000 0.752 48 L CB -0.533 41.558 42.059 0.053 0.000 0.899 48 L HN 0.150 nan 8.230 nan 0.000 0.433 49 S N -1.121 114.592 115.700 0.022 0.000 2.368 49 S HA -0.123 4.360 4.470 0.021 0.000 0.224 49 S C 1.935 176.542 174.600 0.012 0.000 1.029 49 S CA 1.315 59.520 58.200 0.007 0.000 0.988 49 S CB -0.387 62.875 63.200 0.104 0.000 0.838 49 S HN 0.339 nan 8.310 nan 0.000 0.462 50 V N 1.491 121.429 119.914 0.039 0.000 2.261 50 V HA -0.176 3.957 4.120 0.021 0.000 0.246 50 V C 2.513 178.621 176.094 0.022 0.000 1.047 50 V CA 1.923 64.250 62.300 0.046 0.000 1.015 50 V CB -1.005 30.838 31.823 0.033 0.000 0.642 50 V HN 0.407 nan 8.190 nan 0.000 0.446 51 S N -0.181 115.532 115.700 0.021 0.000 2.359 51 S HA -0.274 4.209 4.470 0.021 0.000 0.222 51 S C 2.227 176.823 174.600 -0.006 0.000 1.038 51 S CA 1.781 59.992 58.200 0.018 0.000 1.051 51 S CB -0.674 62.545 63.200 0.032 0.000 0.944 51 S HN 0.667 nan 8.310 nan 0.000 0.433 52 A N 1.757 124.563 122.820 -0.023 0.000 1.884 52 A HA -0.297 4.036 4.320 0.021 0.000 0.219 52 A C 2.083 179.624 177.584 -0.073 0.000 1.197 52 A CA 2.441 54.447 52.037 -0.052 0.000 0.637 52 A CB -1.185 17.769 19.000 -0.077 0.000 0.827 52 A HN 0.723 nan 8.150 nan 0.000 0.450 53 Q N -0.052 119.689 119.800 -0.099 0.000 2.297 53 Q HA -0.046 4.307 4.340 0.021 0.000 0.208 53 Q C 1.529 177.504 176.000 -0.042 0.000 0.981 53 Q CA 1.979 57.725 55.803 -0.095 0.000 0.876 53 Q CB -0.659 28.039 28.738 -0.067 0.000 0.921 53 Q HN 0.618 nan 8.270 nan 0.000 0.446 54 L N -0.522 120.686 121.223 -0.026 0.000 2.492 54 L HA 0.245 4.598 4.340 0.021 0.000 0.223 54 L C 1.112 177.969 176.870 -0.023 0.000 1.132 54 L CA 0.400 55.229 54.840 -0.019 0.000 0.850 54 L CB -0.218 41.835 42.059 -0.009 0.000 0.966 54 L HN 0.646 nan 8.230 nan 0.000 0.454 55 G N 0.749 109.532 108.800 -0.028 0.000 2.132 55 G HA2 -0.220 3.753 3.960 0.021 0.000 0.228 55 G HA3 -0.220 3.753 3.960 0.021 0.000 0.228 55 G C 0.106 174.995 174.900 -0.018 0.000 1.000 55 G CA 0.177 45.261 45.100 -0.027 0.000 0.693 55 G HN 0.253 nan 8.290 nan 0.000 0.515 56 V N -3.798 116.109 119.914 -0.011 0.000 3.158 56 V HA 0.971 5.104 4.120 0.021 0.000 0.315 56 V C 0.492 176.588 176.094 0.004 0.000 1.148 56 V CA -1.930 60.369 62.300 -0.002 0.000 1.042 56 V CB 1.485 33.311 31.823 0.005 0.000 1.101 56 V HN 0.262 nan 8.190 nan 0.000 0.448 57 R N 0.589 121.096 120.500 0.012 0.000 2.531 57 R HA 0.378 4.731 4.340 0.021 0.000 0.273 57 R C -0.229 176.091 176.300 0.034 0.000 1.070 57 R CA -0.111 55.999 56.100 0.018 0.000 1.112 57 R CB 0.134 30.444 30.300 0.017 0.000 1.049 57 R HN 0.934 nan 8.270 nan 0.000 0.508 58 D N 0.046 120.469 120.400 0.038 0.000 2.688 58 D HA 0.093 4.745 4.640 0.021 0.000 0.228 58 D C -0.678 175.662 176.300 0.068 0.000 1.116 58 D CA 0.372 54.405 54.000 0.056 0.000 1.023 58 D CB -0.058 40.773 40.800 0.051 0.000 1.100 58 D HN 0.311 nan 8.370 nan 0.000 0.487 59 S N 1.481 117.226 115.700 0.076 0.000 2.828 59 S HA 0.151 4.634 4.470 0.021 0.000 0.240 59 S C -0.097 174.571 174.600 0.114 0.000 0.912 59 S CA -0.678 57.569 58.200 0.078 0.000 1.100 59 S CB -0.506 62.717 63.200 0.039 0.000 1.271 59 S HN 0.593 nan 8.310 nan 0.000 0.476 60 N N 1.796 120.603 118.700 0.178 0.000 2.725 60 N HA -0.190 4.563 4.740 0.021 0.000 0.251 60 N C 0.712 176.320 175.510 0.162 0.000 1.031 60 N CA 0.689 53.891 53.050 0.253 0.000 0.720 60 N CB -0.371 38.372 38.487 0.427 0.000 0.930 60 N HN 0.601 nan 8.380 nan 0.000 0.543 61 E N 0.308 120.570 120.200 0.103 0.000 2.075 61 E HA 0.092 4.454 4.350 0.021 0.000 0.190 61 E C 1.158 177.787 176.600 0.047 0.000 0.969 61 E CA 0.707 57.144 56.400 0.062 0.000 0.815 61 E CB 0.180 29.903 29.700 0.038 0.000 0.776 61 E HN 0.499 nan 8.360 nan 0.000 0.457 62 A N 1.808 124.653 122.820 0.041 0.000 2.366 62 A HA 0.226 4.559 4.320 0.021 0.000 0.249 62 A C 0.463 178.047 177.584 0.001 0.000 1.084 62 A CA -0.165 51.877 52.037 0.008 0.000 0.794 62 A CB 0.379 19.382 19.000 0.005 0.000 1.034 62 A HN 0.205 nan 8.150 nan 0.000 0.491 63 S N 1.380 117.044 115.700 -0.060 0.000 2.652 63 S HA 0.284 4.767 4.470 0.021 0.000 0.270 63 S C 1.105 175.579 174.600 -0.210 0.000 1.243 63 S CA -0.033 58.101 58.200 -0.111 0.000 0.999 63 S CB 0.497 63.584 63.200 -0.188 0.000 0.973 63 S HN 1.176 nan 8.310 nan 0.000 0.544 64 W N 1.138 122.183 121.300 -0.425 0.000 2.374 64 W HA -0.137 4.536 4.660 0.021 0.000 0.288 64 W C 1.329 177.626 176.519 -0.371 0.000 1.218 64 W CA 1.703 58.612 57.345 -0.727 0.000 1.245 64 W CB -1.945 26.839 29.460 -1.125 0.000 1.126 64 W HN 0.812 nan 8.180 nan 0.000 0.545 65 T N -1.122 112.887 114.554 -0.909 0.000 2.985 65 T HA -0.115 4.247 4.350 0.021 0.000 0.266 65 T C 1.778 176.278 174.700 -0.334 0.000 1.076 65 T CA 1.346 62.994 62.100 -0.753 0.000 1.135 65 T CB -0.539 67.780 68.868 -0.915 0.000 0.890 65 T HN 0.278 nan 8.240 nan 0.000 0.480 66 Q N 0.442 120.083 119.800 -0.265 0.000 2.119 66 Q HA 0.012 4.365 4.340 0.021 0.000 0.201 66 Q C 2.501 178.463 176.000 -0.065 0.000 0.972 66 Q CA 1.146 56.871 55.803 -0.130 0.000 0.847 66 Q CB -0.224 28.451 28.738 -0.104 0.000 0.903 66 Q HN 0.441 nan 8.270 nan 0.000 0.433 67 V N -0.178 119.695 119.914 -0.069 0.000 2.379 67 V HA -0.184 3.949 4.120 0.021 0.000 0.245 67 V C 2.147 178.259 176.094 0.029 0.000 1.044 67 V CA 1.146 63.446 62.300 0.001 0.000 1.036 67 V CB -0.277 31.561 31.823 0.025 0.000 0.664 67 V HN 0.164 nan 8.190 nan 0.000 0.453 68 V N 0.095 120.021 119.914 0.021 0.000 2.407 68 V HA -0.299 3.834 4.120 0.021 0.000 0.248 68 V C 2.445 178.556 176.094 0.029 0.000 1.055 68 V CA 2.346 64.680 62.300 0.056 0.000 1.049 68 V CB -0.492 31.386 31.823 0.092 0.000 0.662 68 V HN 0.657 nan 8.190 nan 0.000 0.455 69 E N -0.189 120.015 120.200 0.007 0.000 2.106 69 E HA -0.169 4.193 4.350 0.021 0.000 0.192 69 E C 2.182 178.894 176.600 0.186 0.000 0.984 69 E CA 1.279 57.711 56.400 0.053 0.000 0.806 69 E CB 0.010 29.747 29.700 0.060 0.000 0.750 69 E HN 0.411 nan 8.360 nan 0.000 0.458 70 V N 0.764 120.767 119.914 0.149 0.000 2.295 70 V HA -0.267 3.866 4.120 0.021 0.000 0.246 70 V C 2.287 178.479 176.094 0.164 0.000 1.049 70 V CA 1.505 63.907 62.300 0.170 0.000 1.024 70 V CB -0.363 31.510 31.823 0.084 0.000 0.648 70 V HN 0.300 nan 8.190 nan 0.000 0.447 71 L N -0.095 121.188 121.223 0.099 0.000 2.201 71 L HA -0.155 4.198 4.340 0.021 0.000 0.212 71 L C 2.494 179.401 176.870 0.062 0.000 1.105 71 L CA 1.894 56.777 54.840 0.072 0.000 0.775 71 L CB -0.587 41.505 42.059 0.055 0.000 0.913 71 L HN 0.454 nan 8.230 nan 0.000 0.440 72 E N -0.252 119.968 120.200 0.034 0.000 2.051 72 E HA -0.252 4.111 4.350 0.021 0.000 0.192 72 E C 2.167 178.718 176.600 -0.081 0.000 0.991 72 E CA 1.420 57.784 56.400 -0.060 0.000 0.799 72 E CB -0.166 29.437 29.700 -0.161 0.000 0.748 72 E HN 0.391 nan 8.360 nan 0.000 0.449 73 F N 0.616 120.567 119.950 0.001 0.000 2.134 73 F HA -0.120 4.419 4.527 0.021 0.000 0.299 73 F C 2.466 178.267 175.800 0.002 0.000 1.097 73 F CA 1.322 59.322 58.000 0.001 0.000 1.264 73 F CB -0.241 38.757 39.000 -0.002 0.000 1.001 73 F HN 0.065 nan 8.300 nan 0.000 0.479 74 M N -1.129 118.575 119.600 0.173 0.000 2.086 74 M HA -0.233 4.260 4.480 0.021 0.000 0.261 74 M C 2.545 178.884 176.300 0.065 0.000 1.067 74 M CA 1.909 57.264 55.300 0.092 0.000 1.116 74 M CB -0.654 31.979 32.600 0.056 0.000 1.348 74 M HN 0.105 nan 8.290 nan 0.000 0.407 75 S N 0.116 115.846 115.700 0.050 0.000 2.382 75 S HA -0.179 4.304 4.470 0.021 0.000 0.228 75 S C 1.365 175.983 174.600 0.029 0.000 1.027 75 S CA 1.689 59.911 58.200 0.036 0.000 0.991 75 S CB -0.342 62.874 63.200 0.028 0.000 0.823 75 S HN 0.367 nan 8.310 nan 0.000 0.469 76 D N 0.857 121.268 120.400 0.019 0.000 2.264 76 D HA 0.118 4.771 4.640 0.021 0.000 0.208 76 D C 1.637 177.963 176.300 0.044 0.000 0.966 76 D CA 1.082 55.090 54.000 0.012 0.000 0.864 76 D CB -0.207 40.580 40.800 -0.021 0.000 0.933 76 D HN 0.485 nan 8.370 nan 0.000 0.499 77 A N -0.329 122.530 122.820 0.064 0.000 2.308 77 A HA 0.334 4.667 4.320 0.021 0.000 0.217 77 A C 0.608 178.225 177.584 0.055 0.000 1.216 77 A CA 0.010 52.087 52.037 0.067 0.000 0.864 77 A CB 0.093 19.141 19.000 0.080 0.000 0.902 77 A HN 0.158 nan 8.150 nan 0.000 0.499 78 S N -1.729 114.002 115.700 0.051 0.000 2.627 78 S HA 0.564 5.047 4.470 0.021 0.000 0.283 78 S C -0.689 173.940 174.600 0.049 0.000 1.127 78 S CA -0.575 57.657 58.200 0.053 0.000 0.863 78 S CB 1.554 64.787 63.200 0.056 0.000 1.121 78 S HN 0.063 nan 8.310 nan 0.000 0.479 79 D N 0.267 120.699 120.400 0.054 0.000 2.449 79 D HA 0.169 4.822 4.640 0.021 0.000 0.210 79 D C 0.873 177.206 176.300 0.054 0.000 1.094 79 D CA 0.491 54.521 54.000 0.050 0.000 0.846 79 D CB 0.851 41.679 40.800 0.048 0.000 1.003 79 D HN 0.541 nan 8.370 nan 0.000 0.504 80 V N -0.331 119.622 119.914 0.065 0.000 2.837 80 V HA 0.513 4.645 4.120 0.021 0.000 0.310 80 V C -2.528 173.602 176.094 0.060 0.000 1.059 80 V CA -2.071 60.271 62.300 0.070 0.000 1.004 80 V CB 1.293 33.176 31.823 0.099 0.000 1.045 80 V HN -0.202 nan 8.190 nan 0.000 0.465 81 P HA 0.313 nan 4.420 nan 0.000 0.269 81 P C -0.755 176.568 177.300 0.039 0.000 1.209 81 P CA 0.170 63.289 63.100 0.033 0.000 0.776 81 P CB 0.738 32.445 31.700 0.013 0.000 0.876 82 I N 2.835 123.419 120.570 0.024 0.000 2.378 82 I HA 0.242 4.425 4.170 0.021 0.000 0.291 82 I C 0.092 176.207 176.117 -0.004 0.000 0.992 82 I CA -1.087 60.227 61.300 0.024 0.000 1.154 82 I CB 1.721 39.732 38.000 0.018 0.000 1.315 82 I HN 0.175 nan 8.210 nan 0.000 0.448 83 L N 8.068 129.304 121.223 0.021 0.000 2.265 83 L HA 0.506 4.859 4.340 0.021 0.000 0.289 83 L C -0.946 175.864 176.870 -0.100 0.000 1.033 83 L CA -0.426 54.419 54.840 0.009 0.000 0.814 83 L CB 1.222 43.371 42.059 0.150 0.000 1.203 83 L HN 0.490 nan 8.230 nan 0.000 0.423 84 L N 4.614 125.757 121.223 -0.133 0.000 2.326 84 L HA 0.426 4.779 4.340 0.021 0.000 0.278 84 L C -0.355 176.291 176.870 -0.372 0.000 1.092 84 L CA 0.116 54.806 54.840 -0.250 0.000 0.810 84 L CB 0.980 42.993 42.059 -0.076 0.000 1.153 84 L HN 0.722 nan 8.230 nan 0.000 0.439 85 D N 4.254 124.257 120.400 -0.662 0.000 2.374 85 D HA 0.272 4.925 4.640 0.021 0.000 0.240 85 D C 0.156 176.319 176.300 -0.228 0.000 1.229 85 D CA 0.145 53.812 54.000 -0.556 0.000 0.895 85 D CB 1.095 41.449 40.800 -0.742 0.000 1.046 85 D HN 0.693 nan 8.370 nan 0.000 0.498 86 A N 4.299 127.020 122.820 -0.165 0.000 2.532 86 A HA 0.191 4.524 4.320 0.021 0.000 0.273 86 A C 0.862 178.157 177.584 -0.481 0.000 1.342 86 A CA -0.330 51.560 52.037 -0.244 0.000 0.929 86 A CB -0.191 18.706 19.000 -0.171 0.000 1.051 86 A HN 0.643 nan 8.150 nan 0.000 0.521 87 D N -0.258 119.985 120.400 -0.262 0.000 3.584 87 D HA -0.261 4.392 4.640 0.021 0.000 0.153 87 D C 1.252 177.421 176.300 -0.220 0.000 0.949 87 D CA 2.777 56.654 54.000 -0.205 0.000 1.011 87 D CB -1.100 39.578 40.800 -0.204 0.000 0.476 87 D HN 0.657 nan 8.370 nan 0.000 0.460 88 T N -2.128 112.272 114.554 -0.257 0.000 3.163 88 T HA 0.465 4.828 4.350 0.021 0.000 0.252 88 T C 1.250 175.783 174.700 -0.279 0.000 1.056 88 T CA 1.101 63.106 62.100 -0.158 0.000 0.947 88 T CB 0.226 69.061 68.868 -0.056 0.000 1.016 88 T HN 1.253 nan 8.240 nan 0.000 0.554 89 G N 1.167 109.643 108.800 -0.540 0.000 2.159 89 G HA2 -0.244 3.728 3.960 0.021 0.000 0.227 89 G HA3 -0.244 3.728 3.960 0.021 0.000 0.227 89 G C 0.299 174.865 174.900 -0.557 0.000 0.986 89 G CA -0.199 44.587 45.100 -0.522 0.000 0.651 89 G HN 0.635 nan 8.290 nan 0.000 0.523 90 Y N -1.839 118.154 120.300 -0.512 0.000 3.689 90 Y HA 0.028 4.591 4.550 0.021 0.000 0.221 90 Y C 1.622 176.990 175.900 -0.887 0.000 1.247 90 Y CA 1.817 59.504 58.100 -0.689 0.000 1.671 90 Y CB -1.576 36.679 38.460 -0.342 0.000 1.521 90 Y HN 1.997 nan 8.280 nan 0.000 0.632 91 G N -1.007 107.220 108.800 -0.954 0.000 2.334 91 G HA2 0.252 4.225 3.960 0.021 0.000 0.249 91 G HA3 0.252 4.225 3.960 0.021 0.000 0.249 91 G C -0.424 174.298 174.900 -0.296 0.000 1.327 91 G CA -0.458 44.326 45.100 -0.526 0.000 0.979 91 G HN 0.585 nan 8.290 nan 0.000 0.471 92 N N -0.248 118.340 118.700 -0.186 0.000 2.452 92 N HA 0.512 5.265 4.740 0.021 0.000 0.296 92 N C 1.649 177.044 175.510 -0.192 0.000 1.304 92 N CA 0.316 53.301 53.050 -0.109 0.000 0.956 92 N CB -0.407 38.063 38.487 -0.028 0.000 1.106 92 N HN 0.951 nan 8.380 nan 0.000 0.555 93 F N -1.130 118.755 119.950 -0.108 0.000 2.161 93 F HA -0.012 4.527 4.527 0.021 0.000 0.300 93 F C 1.847 177.565 175.800 -0.137 0.000 1.089 93 F CA 1.448 59.368 58.000 -0.134 0.000 1.282 93 F CB -1.046 37.887 39.000 -0.111 0.000 1.010 93 F HN 0.435 nan 8.300 nan 0.000 0.485 94 N N 0.921 118.721 118.700 -1.499 0.000 2.142 94 N HA -0.191 4.562 4.740 0.021 0.000 0.186 94 N C 1.257 176.460 175.510 -0.512 0.000 1.023 94 N CA 1.836 54.289 53.050 -0.995 0.000 0.852 94 N CB -0.524 37.376 38.487 -0.977 0.000 0.998 94 N HN 0.484 nan 8.380 nan 0.000 0.424 95 N N -0.212 118.211 118.700 -0.462 0.000 2.166 95 N HA -0.050 4.703 4.740 0.021 0.000 0.186 95 N C 1.620 176.865 175.510 -0.442 0.000 1.019 95 N CA 1.264 54.057 53.050 -0.428 0.000 0.856 95 N CB -0.215 38.041 38.487 -0.384 0.000 0.993 95 N HN 0.315 nan 8.380 nan 0.000 0.426 96 A N 1.995 124.606 122.820 -0.347 0.000 1.858 96 A HA -0.197 4.136 4.320 0.021 0.000 0.216 96 A C 2.096 179.532 177.584 -0.247 0.000 1.190 96 A CA 1.657 53.528 52.037 -0.276 0.000 0.617 96 A CB -0.591 18.283 19.000 -0.210 0.000 0.827 96 A HN 0.441 nan 8.150 nan 0.000 0.443 97 R N -0.517 119.858 120.500 -0.209 0.000 2.148 97 R HA -0.062 4.291 4.340 0.021 0.000 0.227 97 R C 2.226 178.404 176.300 -0.203 0.000 1.103 97 R CA 1.415 57.415 56.100 -0.166 0.000 0.983 97 R CB -0.434 29.817 30.300 -0.082 0.000 0.874 97 R HN 0.515 nan 8.270 nan 0.000 0.451 98 R N 0.916 121.262 120.500 -0.257 0.000 2.062 98 R HA -0.087 4.266 4.340 0.021 0.000 0.229 98 R C 2.262 178.379 176.300 -0.306 0.000 1.128 98 R CA 1.102 57.056 56.100 -0.244 0.000 0.960 98 R CB -0.298 29.848 30.300 -0.258 0.000 0.855 98 R HN 0.290 nan 8.270 nan 0.000 0.432 99 L N 0.814 121.749 121.223 -0.480 0.000 2.013 99 L HA -0.168 4.184 4.340 0.021 0.000 0.212 99 L C 2.071 178.820 176.870 -0.202 0.000 1.073 99 L CA 1.705 56.292 54.840 -0.421 0.000 0.753 99 L CB -0.593 41.244 42.059 -0.370 0.000 0.890 99 L HN 0.054 nan 8.230 nan 0.000 0.432 100 V N 0.397 120.170 119.914 -0.235 0.000 2.282 100 V HA -0.354 3.779 4.120 0.021 0.000 0.249 100 V C 2.851 178.694 176.094 -0.417 0.000 1.057 100 V CA 2.326 64.414 62.300 -0.355 0.000 1.032 100 V CB -0.883 30.722 31.823 -0.363 0.000 0.645 100 V HN 0.589 nan 8.190 nan 0.000 0.447 101 R N -0.004 120.330 120.500 -0.276 0.000 2.105 101 R HA -0.196 4.157 4.340 0.021 0.000 0.239 101 R C 2.311 178.536 176.300 -0.126 0.000 1.135 101 R CA 1.502 57.481 56.100 -0.202 0.000 0.967 101 R CB -0.121 30.102 30.300 -0.127 0.000 0.861 101 R HN 0.393 nan 8.270 nan 0.000 0.442 102 K N 0.539 120.903 120.400 -0.060 0.000 2.155 102 K HA -0.054 4.279 4.320 0.021 0.000 0.203 102 K C 2.187 178.799 176.600 0.019 0.000 1.052 102 K CA 0.710 57.014 56.287 0.028 0.000 0.948 102 K CB -0.209 32.396 32.500 0.175 0.000 0.728 102 K HN 0.277 nan 8.250 nan 0.000 0.448 103 L N 1.079 122.299 121.223 -0.005 0.000 2.046 103 L HA -0.179 4.173 4.340 0.021 0.000 0.208 103 L C 2.310 179.223 176.870 0.071 0.000 1.077 103 L CA 1.309 56.191 54.840 0.070 0.000 0.747 103 L CB -0.387 41.769 42.059 0.163 0.000 0.896 103 L HN 0.229 nan 8.230 nan 0.000 0.432 104 E N 0.171 120.323 120.200 -0.080 0.000 2.038 104 E HA -0.249 4.113 4.350 0.021 0.000 0.195 104 E C 1.771 178.382 176.600 0.017 0.000 1.000 104 E CA 1.579 57.968 56.400 -0.018 0.000 0.803 104 E CB -0.174 29.434 29.700 -0.153 0.000 0.750 104 E HN 0.455 nan 8.360 nan 0.000 0.448 105 D N 0.112 120.502 120.400 -0.017 0.000 2.182 105 D HA -0.142 4.511 4.640 0.021 0.000 0.201 105 D C 1.672 177.973 176.300 0.001 0.000 0.986 105 D CA 0.876 54.872 54.000 -0.008 0.000 0.847 105 D CB -0.073 40.717 40.800 -0.016 0.000 0.942 105 D HN 0.047 nan 8.370 nan 0.000 0.467 106 R N -0.653 119.856 120.500 0.014 0.000 2.310 106 R HA 0.204 4.557 4.340 0.021 0.000 0.202 106 R C 1.405 177.720 176.300 0.025 0.000 0.933 106 R CA 0.651 56.755 56.100 0.007 0.000 1.054 106 R CB 0.306 30.613 30.300 0.011 0.000 0.985 106 R HN 0.238 nan 8.270 nan 0.000 0.489 107 G N 0.581 109.412 108.800 0.052 0.000 2.175 107 G HA2 -0.261 3.712 3.960 0.021 0.000 0.244 107 G HA3 -0.261 3.712 3.960 0.021 0.000 0.244 107 G C 0.274 175.230 174.900 0.094 0.000 0.982 107 G CA 0.122 45.261 45.100 0.065 0.000 0.641 107 G HN 0.149 nan 8.290 nan 0.000 0.527 108 V N 1.060 121.051 119.914 0.129 0.000 2.740 108 V HA 0.428 4.561 4.120 0.021 0.000 0.303 108 V C 1.790 177.994 176.094 0.184 0.000 1.054 108 V CA 1.072 63.459 62.300 0.145 0.000 1.106 108 V CB 1.339 33.264 31.823 0.170 0.000 0.957 108 V HN 0.896 nan 8.190 nan 0.000 0.486 109 A N 3.443 126.272 122.820 0.015 0.000 2.072 109 A HA 0.558 4.890 4.320 0.021 0.000 0.216 109 A C 1.012 178.189 177.584 -0.678 0.000 1.156 109 A CA 1.043 52.990 52.037 -0.150 0.000 0.701 109 A CB -0.112 18.828 19.000 -0.099 0.000 0.816 109 A HN 1.283 nan 8.150 nan 0.000 0.458 110 G N -2.962 105.418 108.800 -0.701 0.000 2.451 110 G HA2 0.626 4.599 3.960 0.021 0.000 0.292 110 G HA3 0.626 4.599 3.960 0.021 0.000 0.292 110 G C -1.382 173.330 174.900 -0.313 0.000 1.427 110 G CA 0.054 44.477 45.100 -1.128 0.000 0.792 110 G HN 1.083 nan 8.290 nan 0.000 0.498 111 A N -1.275 121.471 122.820 -0.123 0.000 2.475 111 A HA 0.712 5.044 4.320 0.021 0.000 0.301 111 A C -0.739 176.863 177.584 0.031 0.000 1.059 111 A CA -0.333 51.734 52.037 0.049 0.000 0.710 111 A CB 1.580 20.695 19.000 0.191 0.000 1.288 111 A HN 1.927 nan 8.150 nan 0.000 0.408 112 C N 3.510 122.826 119.300 0.027 0.000 2.281 112 C HA 0.752 5.225 4.460 0.021 0.000 0.325 112 C C -1.173 173.841 174.990 0.041 0.000 1.282 112 C CA -0.516 58.550 59.018 0.081 0.000 1.640 112 C CB -0.874 27.001 27.740 0.225 0.000 2.288 112 C HN 0.687 nan 8.230 nan 0.000 0.507 113 L N 6.543 127.809 121.223 0.070 0.000 2.341 113 L HA 0.564 4.917 4.340 0.021 0.000 0.278 113 L C 0.231 177.234 176.870 0.222 0.000 1.005 113 L CA 0.073 54.975 54.840 0.104 0.000 0.818 113 L CB 1.649 43.752 42.059 0.073 0.000 1.259 113 L HN 0.755 nan 8.230 nan 0.000 0.418 114 E N 1.027 121.272 120.200 0.074 0.000 2.212 114 E HA 0.340 4.703 4.350 0.021 0.000 0.270 114 E C -0.855 175.408 176.600 -0.563 0.000 0.956 114 E CA -0.630 55.692 56.400 -0.131 0.000 0.825 114 E CB 1.796 31.455 29.700 -0.069 0.000 1.167 114 E HN 0.556 nan 8.360 nan 0.000 0.400 115 D N 2.317 122.143 120.400 -0.957 0.000 2.676 115 D HA 0.088 4.741 4.640 0.021 0.000 0.239 115 D C -0.254 175.766 176.300 -0.466 0.000 1.213 115 D CA -0.207 53.059 54.000 -1.222 0.000 0.835 115 D CB -0.043 40.023 40.800 -1.222 0.000 1.009 115 D HN 0.208 nan 8.370 nan 0.000 0.479 116 K N -0.053 120.192 120.400 -0.258 0.000 2.098 116 K HA 0.407 4.740 4.320 0.021 0.000 0.244 116 K C 0.378 176.958 176.600 -0.034 0.000 1.014 116 K CA -0.850 55.380 56.287 -0.095 0.000 0.917 116 K CB 1.438 33.924 32.500 -0.024 0.000 1.072 116 K HN 0.075 nan 8.250 nan 0.000 0.477 117 L N 1.688 122.923 121.223 0.021 0.000 2.395 117 L HA 0.322 4.675 4.340 0.021 0.000 0.269 117 L C -0.347 176.603 176.870 0.134 0.000 1.133 117 L CA -0.364 54.518 54.840 0.070 0.000 0.812 117 L CB 0.289 42.378 42.059 0.051 0.000 1.125 117 L HN 0.482 nan 8.230 nan 0.000 0.452 118 F N 4.194 124.147 119.950 0.005 0.000 2.576 118 F HA 0.668 5.208 4.527 0.022 0.000 0.313 118 F C -1.884 173.931 175.800 0.025 0.000 1.078 118 F CA -1.657 56.351 58.000 0.014 0.000 0.921 118 F CB 0.855 39.860 39.000 0.009 0.000 1.232 118 F HN 0.322 nan 8.300 nan 0.000 0.459 131 P HA 0.385 nan 4.420 nan 0.000 0.284 131 P C -0.531 176.859 177.300 0.150 0.000 1.258 131 P CA -0.340 62.938 63.100 0.296 0.000 0.824 131 P CB 1.639 33.458 31.700 0.198 0.000 1.038 132 L N 0.895 122.141 121.223 0.038 0.000 2.421 132 L HA 0.683 5.036 4.340 0.021 0.000 0.267 132 L C 0.922 177.754 176.870 -0.064 0.000 1.036 132 L CA -1.435 53.368 54.840 -0.062 0.000 0.829 132 L CB 0.610 42.556 42.059 -0.187 0.000 1.437 132 L HN 0.375 nan 8.230 nan 0.000 0.488 133 A N 0.072 122.836 122.820 -0.092 0.000 2.407 133 A HA 0.129 4.462 4.320 0.021 0.000 0.248 133 A C -0.417 177.155 177.584 -0.019 0.000 1.082 133 A CA -0.230 51.785 52.037 -0.037 0.000 0.785 133 A CB 0.062 19.032 19.000 -0.049 0.000 1.020 133 A HN 0.740 nan 8.150 nan 0.000 0.489 134 D N 1.004 121.420 120.400 0.026 0.000 2.525 134 D HA 0.061 4.714 4.640 0.021 0.000 0.235 134 D C 1.135 177.491 176.300 0.092 0.000 1.137 134 D CA 0.302 54.321 54.000 0.033 0.000 0.868 134 D CB 0.195 41.023 40.800 0.046 0.000 1.180 134 D HN 0.367 nan 8.370 nan 0.000 0.465 135 I N 2.528 123.146 120.570 0.080 0.000 2.091 135 I HA -0.264 3.919 4.170 0.021 0.000 0.239 135 I C 2.281 178.544 176.117 0.245 0.000 1.061 135 I CA 1.629 63.044 61.300 0.192 0.000 1.317 135 I CB -0.522 37.511 38.000 0.055 0.000 1.031 135 I HN 0.672 nan 8.210 nan 0.000 0.401 136 E N 1.413 121.689 120.200 0.127 0.000 2.058 136 E HA -0.319 4.044 4.350 0.021 0.000 0.194 136 E C 2.185 178.839 176.600 0.090 0.000 0.997 136 E CA 1.798 58.255 56.400 0.096 0.000 0.801 136 E CB -0.242 29.486 29.700 0.047 0.000 0.746 136 E HN 0.489 nan 8.360 nan 0.000 0.450 137 E N -0.387 119.868 120.200 0.092 0.000 2.038 137 E HA -0.230 4.133 4.350 0.021 0.000 0.195 137 E C 1.958 178.616 176.600 0.096 0.000 1.000 137 E CA 1.431 57.880 56.400 0.081 0.000 0.803 137 E CB -0.335 29.421 29.700 0.094 0.000 0.750 137 E HN 0.405 nan 8.360 nan 0.000 0.448 138 F N 1.121 121.055 119.950 -0.028 0.000 2.171 138 F HA -0.096 4.443 4.527 0.021 0.000 0.300 138 F C 2.175 177.884 175.800 -0.152 0.000 1.090 138 F CA 1.437 59.355 58.000 -0.137 0.000 1.293 138 F CB -0.469 38.366 39.000 -0.275 0.000 1.013 138 F HN 0.098 nan 8.300 nan 0.000 0.486 139 A N 0.206 123.051 122.820 0.041 0.000 1.902 139 A HA -0.133 4.200 4.320 0.021 0.000 0.217 139 A C 2.272 179.807 177.584 -0.081 0.000 1.181 139 A CA 1.637 53.699 52.037 0.043 0.000 0.623 139 A CB -1.112 18.017 19.000 0.215 0.000 0.818 139 A HN 0.454 nan 8.150 nan 0.000 0.443 140 L N -0.968 120.212 121.223 -0.071 0.000 2.275 140 L HA -0.131 4.222 4.340 0.021 0.000 0.215 140 L C 2.526 179.306 176.870 -0.150 0.000 1.119 140 L CA 1.633 56.407 54.840 -0.109 0.000 0.790 140 L CB -0.238 41.754 42.059 -0.112 0.000 0.919 140 L HN 0.501 nan 8.230 nan 0.000 0.443 141 K N 0.407 120.693 120.400 -0.190 0.000 2.076 141 K HA -0.117 4.216 4.320 0.021 0.000 0.204 141 K C 2.086 178.518 176.600 -0.280 0.000 1.051 141 K CA 0.848 57.019 56.287 -0.193 0.000 0.949 141 K CB 0.168 32.508 32.500 -0.267 0.000 0.726 141 K HN 0.028 nan 8.250 nan 0.000 0.443 142 I N 1.932 122.244 120.570 -0.431 0.000 2.226 142 I HA -0.239 3.943 4.170 0.021 0.000 0.245 142 I C 2.255 178.277 176.117 -0.158 0.000 1.100 142 I CA 1.416 62.513 61.300 -0.338 0.000 1.374 142 I CB -0.850 36.946 38.000 -0.341 0.000 1.057 142 I HN 0.233 nan 8.210 nan 0.000 0.413 143 K N 1.446 121.770 120.400 -0.127 0.000 2.026 143 K HA -0.111 4.222 4.320 0.021 0.000 0.208 143 K C 2.170 178.731 176.600 -0.065 0.000 1.048 143 K CA 1.707 57.949 56.287 -0.075 0.000 0.929 143 K CB -0.335 32.121 32.500 -0.074 0.000 0.713 143 K HN 0.232 nan 8.250 nan 0.000 0.439 144 A N 0.144 122.922 122.820 -0.070 0.000 1.940 144 A HA -0.212 4.121 4.320 0.021 0.000 0.219 144 A C 2.469 180.044 177.584 -0.016 0.000 1.176 144 A CA 1.895 53.922 52.037 -0.017 0.000 0.631 144 A CB -1.178 17.878 19.000 0.093 0.000 0.814 144 A HN 0.556 nan 8.150 nan 0.000 0.446 145 C N -0.529 118.743 119.300 -0.047 0.000 2.453 145 C HA -0.035 4.438 4.460 0.021 0.000 0.277 145 C C 2.683 177.656 174.990 -0.028 0.000 1.262 145 C CA 1.114 60.101 59.018 -0.052 0.000 1.718 145 C CB -0.725 26.978 27.740 -0.061 0.000 2.031 145 C HN 0.513 nan 8.230 nan 0.000 0.480 146 K N 1.116 121.506 120.400 -0.017 0.000 2.147 146 K HA -0.112 4.221 4.320 0.021 0.000 0.205 146 K C 1.260 177.856 176.600 -0.005 0.000 1.049 146 K CA 1.415 57.704 56.287 0.004 0.000 0.936 146 K CB -0.698 31.804 32.500 0.004 0.000 0.722 146 K HN 0.508 nan 8.250 nan 0.000 0.446 147 D N -0.075 120.314 120.400 -0.018 0.000 2.317 147 D HA -0.012 4.641 4.640 0.021 0.000 0.211 147 D C 1.404 177.692 176.300 -0.020 0.000 0.966 147 D CA 0.708 54.697 54.000 -0.018 0.000 0.876 147 D CB 0.233 41.019 40.800 -0.024 0.000 0.927 147 D HN 0.032 nan 8.370 nan 0.000 0.519 148 S N -0.049 115.634 115.700 -0.029 0.000 2.497 148 S HA -0.010 4.472 4.470 0.021 0.000 0.221 148 S C 0.859 175.419 174.600 -0.067 0.000 1.037 148 S CA -0.326 57.848 58.200 -0.044 0.000 0.920 148 S CB 0.117 63.286 63.200 -0.051 0.000 0.800 148 S HN 0.384 nan 8.310 nan 0.000 0.505 149 Q N 1.890 121.645 119.800 -0.076 0.000 2.386 149 Q HA 0.103 4.455 4.340 0.021 0.000 0.282 149 Q C 0.760 176.726 176.000 -0.057 0.000 1.050 149 Q CA 0.885 56.624 55.803 -0.107 0.000 0.918 149 Q CB 0.166 28.860 28.738 -0.074 0.000 1.266 149 Q HN 0.295 nan 8.270 nan 0.000 0.423 150 T N -2.235 112.280 114.554 -0.065 0.000 3.015 150 T HA 0.014 4.377 4.350 0.021 0.000 0.250 150 T C 0.162 174.862 174.700 0.001 0.000 1.057 150 T CA 0.316 62.398 62.100 -0.030 0.000 1.066 150 T CB 0.285 69.132 68.868 -0.036 0.000 0.959 150 T HN 0.647 nan 8.240 nan 0.000 0.488 151 D N 3.207 123.619 120.400 0.019 0.000 2.317 151 D HA 0.260 4.912 4.640 0.021 0.000 0.234 151 D C -1.493 174.862 176.300 0.091 0.000 1.112 151 D CA -2.569 51.469 54.000 0.063 0.000 0.840 151 D CB 2.128 42.992 40.800 0.106 0.000 1.078 151 D HN 0.030 nan 8.370 nan 0.000 0.486 152 P HA -0.075 nan 4.420 nan 0.000 0.225 152 P C 0.251 177.600 177.300 0.081 0.000 1.148 152 P CA 0.638 63.777 63.100 0.065 0.000 0.779 152 P CB 0.594 32.318 31.700 0.040 0.000 0.780 153 D N -1.048 119.404 120.400 0.086 0.000 2.349 153 D HA 0.015 4.667 4.640 0.021 0.000 0.215 153 D C 0.503 176.850 176.300 0.079 0.000 1.016 153 D CA -0.129 53.911 54.000 0.067 0.000 0.870 153 D CB -0.605 40.223 40.800 0.046 0.000 0.917 153 D HN 0.175 nan 8.370 nan 0.000 0.524 154 F N 1.879 121.833 119.950 0.007 0.000 2.578 154 F HA -0.006 4.536 4.527 0.025 0.000 0.381 154 F C 0.279 176.083 175.800 0.007 0.000 1.069 154 F CA -0.631 57.373 58.000 0.006 0.000 1.231 154 F CB 0.296 39.296 39.000 -0.000 0.000 1.086 154 F HN -0.110 nan 8.300 nan 0.000 0.564 155 C N 7.824 126.808 119.300 -0.526 0.000 2.347 155 C HA 0.441 4.914 4.460 0.021 0.000 0.353 155 C C 0.042 174.912 174.990 -0.200 0.000 1.273 155 C CA -1.010 57.845 59.018 -0.271 0.000 1.861 155 C CB -0.363 27.241 27.740 -0.226 0.000 2.420 155 C HN 0.423 nan 8.230 nan 0.000 0.542 156 I N 4.458 125.025 120.570 -0.004 0.000 2.354 156 I HA 0.279 4.462 4.170 0.021 0.000 0.286 156 I C -0.058 176.073 176.117 0.023 0.000 1.007 156 I CA -0.149 61.178 61.300 0.045 0.000 1.167 156 I CB 1.129 39.172 38.000 0.072 0.000 1.320 156 I HN 0.343 nan 8.210 nan 0.000 0.458 157 V N 6.062 125.991 119.914 0.025 0.000 2.370 157 V HA 0.560 4.693 4.120 0.021 0.000 0.279 157 V C 0.616 176.754 176.094 0.074 0.000 1.029 157 V CA -0.701 61.627 62.300 0.047 0.000 0.870 157 V CB 1.500 33.352 31.823 0.050 0.000 0.984 157 V HN 0.823 nan 8.190 nan 0.000 0.451 158 A N 5.530 128.411 122.820 0.101 0.000 2.260 158 A HA 0.683 5.016 4.320 0.021 0.000 0.308 158 A C 0.097 177.773 177.584 0.153 0.000 1.254 158 A CA -0.545 51.594 52.037 0.171 0.000 0.874 158 A CB 0.287 19.435 19.000 0.246 0.000 1.153 158 A HN 0.855 nan 8.150 nan 0.000 0.527 159 R N 2.922 123.500 120.500 0.130 0.000 2.229 159 R HA 0.507 4.859 4.340 0.021 0.000 0.332 159 R C -1.427 174.883 176.300 0.017 0.000 0.989 159 R CA -0.286 55.843 56.100 0.048 0.000 0.842 159 R CB 0.883 31.209 30.300 0.042 0.000 1.119 159 R HN 0.447 nan 8.270 nan 0.000 0.456 160 V N 5.147 125.064 119.914 0.005 0.000 2.385 160 V HA 0.145 4.278 4.120 0.021 0.000 0.269 160 V C 0.374 176.448 176.094 -0.034 0.000 1.043 160 V CA -0.266 62.023 62.300 -0.019 0.000 0.906 160 V CB 1.462 33.208 31.823 -0.127 0.000 0.995 160 V HN 0.850 nan 8.190 nan 0.000 0.467 161 E N 3.263 123.436 120.200 -0.046 0.000 2.437 161 E HA 0.220 4.582 4.350 0.021 0.000 0.195 161 E C 1.653 178.259 176.600 0.010 0.000 1.029 161 E CA 0.309 56.713 56.400 0.007 0.000 0.948 161 E CB 0.863 30.562 29.700 -0.001 0.000 1.082 161 E HN 0.796 nan 8.360 nan 0.000 0.456 162 A N 0.495 123.265 122.820 -0.082 0.000 1.865 162 A HA -0.181 4.152 4.320 0.021 0.000 0.217 162 A C 1.758 179.359 177.584 0.028 0.000 1.191 162 A CA 1.172 53.142 52.037 -0.112 0.000 0.623 162 A CB -0.619 18.185 19.000 -0.327 0.000 0.826 162 A HN 0.169 nan 8.150 nan 0.000 0.444 163 F N 0.239 120.224 119.950 0.059 0.000 2.102 163 F HA -0.154 4.386 4.527 0.021 0.000 0.298 163 F C 2.201 178.026 175.800 0.042 0.000 1.105 163 F CA 1.038 59.068 58.000 0.050 0.000 1.239 163 F CB -0.410 38.586 39.000 -0.006 0.000 0.991 163 F HN 0.114 nan 8.300 nan 0.000 0.474 164 I N -0.033 120.662 120.570 0.209 0.000 2.493 164 I HA -0.191 3.992 4.170 0.021 0.000 0.254 164 I C 2.458 178.649 176.117 0.124 0.000 1.160 164 I CA 1.285 62.652 61.300 0.111 0.000 1.445 164 I CB -2.019 36.019 38.000 0.064 0.000 1.086 164 I HN 0.071 nan 8.210 nan 0.000 0.433 165 A N 0.001 122.931 122.820 0.182 0.000 2.206 165 A HA 0.292 4.624 4.320 0.021 0.000 0.211 165 A C 2.058 179.741 177.584 0.165 0.000 1.158 165 A CA 1.133 53.314 52.037 0.240 0.000 0.761 165 A CB -0.548 18.706 19.000 0.424 0.000 0.801 165 A HN 0.546 nan 8.150 nan 0.000 0.473 166 G N -2.584 106.290 108.800 0.123 0.000 2.254 166 G HA2 -0.281 3.692 3.960 0.021 0.000 0.225 166 G HA3 -0.281 3.692 3.960 0.021 0.000 0.225 166 G C 0.177 175.043 174.900 -0.057 0.000 1.003 166 G CA 0.010 45.102 45.100 -0.013 0.000 0.622 166 G HN 0.435 nan 8.290 nan 0.000 0.507 167 W N 0.892 122.181 121.300 -0.018 0.000 1.918 167 W HA 0.484 5.157 4.660 0.021 0.000 0.355 167 W C 1.351 177.836 176.519 -0.058 0.000 1.368 167 W CA 1.071 58.386 57.345 -0.051 0.000 1.412 167 W CB -0.009 29.394 29.460 -0.096 0.000 1.309 167 W HN 0.461 nan 8.180 nan 0.000 0.667 168 G N -0.671 108.234 108.800 0.174 0.000 2.795 168 G HA2 0.348 4.321 3.960 0.021 0.000 0.267 168 G HA3 0.348 4.321 3.960 0.021 0.000 0.267 168 G C -0.140 174.707 174.900 -0.089 0.000 1.362 168 G CA -0.668 44.486 45.100 0.090 0.000 1.048 168 G HN 0.535 nan 8.290 nan 0.000 0.547 169 L N -0.400 120.859 121.223 0.061 0.000 2.131 169 L HA -0.007 4.346 4.340 0.021 0.000 0.210 169 L C 2.039 178.918 176.870 0.015 0.000 1.092 169 L CA 2.063 56.944 54.840 0.068 0.000 0.759 169 L CB -0.496 41.722 42.059 0.265 0.000 0.903 169 L HN 0.454 nan 8.230 nan 0.000 0.435 170 D N -0.286 120.134 120.400 0.033 0.000 2.092 170 D HA -0.196 4.457 4.640 0.021 0.000 0.193 170 D C 2.047 178.337 176.300 -0.016 0.000 0.994 170 D CA 1.323 55.340 54.000 0.029 0.000 0.828 170 D CB 0.002 40.833 40.800 0.051 0.000 0.963 170 D HN 0.367 nan 8.370 nan 0.000 0.450 171 E N 0.758 120.932 120.200 -0.043 0.000 2.031 171 E HA -0.106 4.257 4.350 0.021 0.000 0.193 171 E C 2.105 178.577 176.600 -0.213 0.000 0.994 171 E CA 0.969 57.285 56.400 -0.138 0.000 0.800 171 E CB -0.503 29.113 29.700 -0.140 0.000 0.752 171 E HN 0.188 nan 8.360 nan 0.000 0.447 172 A N 1.381 124.017 122.820 -0.307 0.000 1.892 172 A HA -0.209 4.124 4.320 0.021 0.000 0.218 172 A C 2.394 179.964 177.584 -0.023 0.000 1.188 172 A CA 1.815 53.635 52.037 -0.363 0.000 0.631 172 A CB -0.878 17.644 19.000 -0.796 0.000 0.822 172 A HN 0.335 nan 8.150 nan 0.000 0.447 173 L N -0.706 120.609 121.223 0.154 0.000 2.005 173 L HA -0.160 4.192 4.340 0.021 0.000 0.207 173 L C 2.514 179.451 176.870 0.111 0.000 1.072 173 L CA 2.401 57.403 54.840 0.270 0.000 0.744 173 L CB -0.390 41.750 42.059 0.135 0.000 0.895 173 L HN 0.456 nan 8.230 nan 0.000 0.433 174 K N -0.338 120.060 120.400 -0.003 0.000 2.113 174 K HA -0.251 4.082 4.320 0.021 0.000 0.208 174 K C 2.212 178.714 176.600 -0.163 0.000 1.047 174 K CA 1.826 58.077 56.287 -0.059 0.000 0.928 174 K CB -0.023 32.428 32.500 -0.083 0.000 0.716 174 K HN 0.347 nan 8.250 nan 0.000 0.446 175 R N -0.647 119.689 120.500 -0.275 0.000 2.100 175 R HA 0.056 4.409 4.340 0.021 0.000 0.220 175 R C 2.361 178.211 176.300 -0.750 0.000 1.091 175 R CA 0.840 56.554 56.100 -0.644 0.000 0.986 175 R CB -0.159 29.797 30.300 -0.573 0.000 0.888 175 R HN 0.194 nan 8.270 nan 0.000 0.444 176 A N 1.685 124.345 122.820 -0.266 0.000 1.883 176 A HA -0.225 4.108 4.320 0.021 0.000 0.217 176 A C 1.865 179.582 177.584 0.223 0.000 1.186 176 A CA 1.586 53.580 52.037 -0.071 0.000 0.624 176 A CB -0.370 18.617 19.000 -0.021 0.000 0.822 176 A HN 0.335 nan 8.150 nan 0.000 0.444 177 E N -0.147 120.241 120.200 0.313 0.000 2.072 177 E HA -0.092 4.271 4.350 0.021 0.000 0.191 177 E C 2.350 179.015 176.600 0.108 0.000 0.985 177 E CA 0.893 57.461 56.400 0.281 0.000 0.801 177 E CB -0.358 29.444 29.700 0.170 0.000 0.750 177 E HN 0.609 nan 8.360 nan 0.000 0.452 178 A N 1.285 124.081 122.820 -0.040 0.000 1.883 178 A HA -0.207 4.126 4.320 0.021 0.000 0.217 178 A C 1.958 179.646 177.584 0.173 0.000 1.186 178 A CA 1.481 53.514 52.037 -0.006 0.000 0.624 178 A CB -0.816 18.122 19.000 -0.103 0.000 0.822 178 A HN 0.237 nan 8.150 nan 0.000 0.444 179 Y N -0.455 119.930 120.300 0.142 0.000 2.200 179 Y HA -0.098 4.464 4.550 0.020 0.000 0.290 179 Y C 2.456 178.428 175.900 0.120 0.000 1.137 179 Y CA 1.354 59.532 58.100 0.129 0.000 1.163 179 Y CB -0.975 37.592 38.460 0.179 0.000 0.988 179 Y HN 0.387 nan 8.280 nan 0.000 0.518 180 R N 1.048 121.740 120.500 0.321 0.000 2.115 180 R HA -0.063 4.290 4.340 0.021 0.000 0.230 180 R C 1.507 177.901 176.300 0.157 0.000 1.111 180 R CA 1.400 57.660 56.100 0.267 0.000 0.976 180 R CB -0.541 29.998 30.300 0.397 0.000 0.870 180 R HN 0.189 nan 8.270 nan 0.000 0.445 181 N N 0.259 119.038 118.700 0.132 0.000 2.396 181 N HA -0.039 4.714 4.740 0.021 0.000 0.180 181 N C 1.111 176.661 175.510 0.067 0.000 1.028 181 N CA 1.226 54.319 53.050 0.072 0.000 0.893 181 N CB -0.020 38.499 38.487 0.052 0.000 0.967 181 N HN 0.355 nan 8.380 nan 0.000 0.440 182 A N -0.141 122.736 122.820 0.096 0.000 2.167 182 A HA 0.358 4.691 4.320 0.021 0.000 0.214 182 A C 1.557 179.164 177.584 0.038 0.000 1.151 182 A CA 1.184 53.258 52.037 0.061 0.000 0.735 182 A CB -0.082 18.962 19.000 0.074 0.000 0.802 182 A HN 0.329 nan 8.150 nan 0.000 0.467 183 G N -2.454 106.381 108.800 0.060 0.000 2.205 183 G HA2 0.207 4.180 3.960 0.021 0.000 0.180 183 G HA3 0.207 4.180 3.960 0.021 0.000 0.180 183 G C 0.416 175.352 174.900 0.059 0.000 1.004 183 G CA 0.003 45.131 45.100 0.047 0.000 0.670 183 G HN 1.462 nan 8.290 nan 0.000 0.496 184 A N 0.655 123.526 122.820 0.084 0.000 2.565 184 A HA 0.439 4.772 4.320 0.021 0.000 0.237 184 A C 1.183 178.826 177.584 0.099 0.000 1.053 184 A CA 1.110 53.202 52.037 0.091 0.000 0.755 184 A CB 0.220 19.306 19.000 0.143 0.000 0.980 184 A HN 0.263 nan 8.150 nan 0.000 0.506 185 D N 0.688 121.132 120.400 0.073 0.000 2.323 185 D HA 0.296 4.949 4.640 0.021 0.000 0.209 185 D C 0.630 176.976 176.300 0.077 0.000 0.973 185 D CA 1.635 55.673 54.000 0.063 0.000 0.874 185 D CB 0.241 41.059 40.800 0.030 0.000 0.930 185 D HN 0.753 nan 8.370 nan 0.000 0.521 186 A N 0.204 123.077 122.820 0.088 0.000 2.601 186 A HA 0.531 4.864 4.320 0.021 0.000 0.291 186 A C -1.742 175.895 177.584 0.089 0.000 1.075 186 A CA -0.611 51.479 52.037 0.090 0.000 0.671 186 A CB 1.409 20.430 19.000 0.034 0.000 1.277 186 A HN -0.057 nan 8.150 nan 0.000 0.417 187 I N 1.369 121.970 120.570 0.051 0.000 2.436 187 I HA 0.377 4.560 4.170 0.021 0.000 0.289 187 I C -0.649 175.399 176.117 -0.115 0.000 1.010 187 I CA -0.311 60.972 61.300 -0.027 0.000 1.098 187 I CB 1.350 39.251 38.000 -0.165 0.000 1.266 187 I HN 0.678 nan 8.210 nan 0.000 0.434 188 L N 7.216 128.380 121.223 -0.098 0.000 2.255 188 L HA 0.432 4.784 4.340 0.021 0.000 0.289 188 L C -0.453 176.317 176.870 -0.167 0.000 1.046 188 L CA -0.565 54.190 54.840 -0.142 0.000 0.816 188 L CB 0.975 42.963 42.059 -0.118 0.000 1.197 188 L HN 0.541 nan 8.230 nan 0.000 0.427 189 M N 5.779 125.245 119.600 -0.222 0.000 2.080 189 M HA 0.304 4.797 4.480 0.021 0.000 0.350 189 M C -1.014 175.286 176.300 0.000 0.000 1.173 189 M CA 0.028 55.189 55.300 -0.232 0.000 1.052 189 M CB 0.321 32.648 32.600 -0.455 0.000 1.577 189 M HN 0.500 nan 8.290 nan 0.000 0.455 190 H N 1.804 120.849 119.070 -0.042 0.000 2.529 190 H HA 0.710 5.279 4.556 0.022 0.000 0.348 190 H C -1.286 174.093 175.328 0.085 0.000 1.152 190 H CA -0.636 55.421 56.048 0.017 0.000 1.202 190 H CB 1.450 31.219 29.762 0.011 0.000 1.562 190 H HN 0.686 nan 8.280 nan 0.000 0.515 191 S N 2.514 118.086 115.700 -0.213 0.000 2.549 191 S HA 0.168 4.651 4.470 0.021 0.000 0.280 191 S C 0.247 174.674 174.600 -0.287 0.000 1.109 191 S CA -0.859 57.216 58.200 -0.209 0.000 0.905 191 S CB 1.992 65.073 63.200 -0.200 0.000 1.081 191 S HN 0.836 nan 8.310 nan 0.000 0.477 192 K N 2.019 122.325 120.400 -0.157 0.000 2.361 192 K HA 0.242 4.575 4.320 0.021 0.000 0.194 192 K C 0.243 176.853 176.600 0.018 0.000 1.032 192 K CA 0.062 56.299 56.287 -0.083 0.000 1.048 192 K CB 0.038 32.510 32.500 -0.047 0.000 0.842 192 K HN 0.521 nan 8.250 nan 0.000 0.526 193 K N -0.045 120.365 120.400 0.018 0.000 2.344 193 K HA -0.007 4.326 4.320 0.021 0.000 0.260 193 K C 0.571 177.247 176.600 0.127 0.000 0.988 193 K CA 0.193 56.502 56.287 0.038 0.000 0.909 193 K CB 0.667 33.149 32.500 -0.029 0.000 0.968 193 K HN 0.071 nan 8.250 nan 0.000 0.505 194 A N 1.603 124.480 122.820 0.095 0.000 2.307 194 A HA 0.024 4.357 4.320 0.021 0.000 0.218 194 A C -0.323 177.334 177.584 0.121 0.000 1.228 194 A CA 0.437 52.549 52.037 0.126 0.000 0.857 194 A CB -0.554 18.489 19.000 0.072 0.000 0.897 194 A HN 0.822 nan 8.150 nan 0.000 0.495 195 D N -2.896 117.544 120.400 0.067 0.000 2.552 195 D HA 0.426 5.079 4.640 0.021 0.000 0.239 195 D C -2.642 173.536 176.300 -0.205 0.000 1.139 195 D CA -1.675 52.314 54.000 -0.017 0.000 0.914 195 D CB 1.354 42.122 40.800 -0.053 0.000 1.461 195 D HN -0.151 nan 8.370 nan 0.000 0.462 196 P HA -0.054 nan 4.420 nan 0.000 0.256 196 P C 0.880 178.016 177.300 -0.274 0.000 1.335 196 P CA 0.151 62.970 63.100 -0.469 0.000 0.808 196 P CB 0.026 31.606 31.700 -0.199 0.000 1.305 197 S N 0.183 115.757 115.700 -0.210 0.000 2.372 197 S HA -0.231 4.252 4.470 0.021 0.000 0.227 197 S C 1.604 176.078 174.600 -0.210 0.000 1.044 197 S CA 1.545 59.654 58.200 -0.152 0.000 1.050 197 S CB -1.169 61.964 63.200 -0.112 0.000 0.901 197 S HN 0.101 nan 8.310 nan 0.000 0.447 198 D N 1.626 121.797 120.400 -0.381 0.000 2.117 198 D HA -0.017 4.636 4.640 0.021 0.000 0.197 198 D C 2.088 178.080 176.300 -0.513 0.000 0.987 198 D CA 1.094 54.653 54.000 -0.736 0.000 0.829 198 D CB -0.264 39.747 40.800 -1.316 0.000 0.961 198 D HN 0.367 nan 8.370 nan 0.000 0.460 199 I N 1.426 121.789 120.570 -0.344 0.000 2.252 199 I HA -0.167 4.016 4.170 0.021 0.000 0.245 199 I C 2.139 178.274 176.117 0.030 0.000 1.102 199 I CA 1.048 62.276 61.300 -0.120 0.000 1.385 199 I CB -1.097 36.826 38.000 -0.129 0.000 1.064 199 I HN 0.072 nan 8.210 nan 0.000 0.414 200 E N 1.184 121.386 120.200 0.003 0.000 2.106 200 E HA -0.104 4.259 4.350 0.021 0.000 0.192 200 E C 2.337 178.976 176.600 0.065 0.000 0.984 200 E CA 1.222 57.655 56.400 0.054 0.000 0.806 200 E CB -0.141 29.599 29.700 0.067 0.000 0.750 200 E HN 0.471 nan 8.360 nan 0.000 0.458 201 A N 0.925 123.780 122.820 0.057 0.000 1.930 201 A HA -0.146 4.187 4.320 0.021 0.000 0.217 201 A C 1.941 179.617 177.584 0.153 0.000 1.175 201 A CA 0.825 52.919 52.037 0.096 0.000 0.627 201 A CB -0.584 18.480 19.000 0.107 0.000 0.815 201 A HN 0.301 nan 8.150 nan 0.000 0.443 202 F N 0.072 120.085 119.950 0.105 0.000 2.113 202 F HA -0.154 4.384 4.527 0.020 0.000 0.297 202 F C 2.221 178.094 175.800 0.122 0.000 1.103 202 F CA 1.805 59.893 58.000 0.146 0.000 1.248 202 F CB -0.144 38.947 39.000 0.151 0.000 0.999 202 F HN 0.076 nan 8.300 nan 0.000 0.475 203 M N 0.649 120.337 119.600 0.146 0.000 2.213 203 M HA -0.198 4.294 4.480 0.021 0.000 0.263 203 M C 2.201 178.537 176.300 0.061 0.000 1.062 203 M CA 1.572 56.945 55.300 0.121 0.000 1.105 203 M CB -1.376 31.309 32.600 0.142 0.000 1.385 203 M HN 0.254 nan 8.290 nan 0.000 0.417 204 K N 0.256 120.676 120.400 0.034 0.000 2.097 204 K HA -0.035 4.297 4.320 0.021 0.000 0.205 204 K C 1.606 178.200 176.600 -0.009 0.000 1.050 204 K CA 1.508 57.806 56.287 0.018 0.000 0.938 204 K CB 0.042 32.557 32.500 0.025 0.000 0.718 204 K HN 0.213 nan 8.250 nan 0.000 0.442 205 A N 0.156 122.946 122.820 -0.050 0.000 2.308 205 A HA 0.007 4.340 4.320 0.021 0.000 0.217 205 A C 1.548 179.077 177.584 -0.091 0.000 1.216 205 A CA -0.422 51.574 52.037 -0.069 0.000 0.864 205 A CB -0.742 18.223 19.000 -0.058 0.000 0.902 205 A HN 0.693 nan 8.150 nan 0.000 0.499 206 W N 0.557 121.609 121.300 -0.414 0.000 2.518 206 W HA -0.064 4.606 4.660 0.018 0.000 0.273 206 W C 0.127 176.530 176.519 -0.193 0.000 1.247 206 W CA 0.649 57.734 57.345 -0.434 0.000 1.288 206 W CB 0.025 29.170 29.460 -0.525 0.000 1.107 206 W HN 0.478 nan 8.180 nan 0.000 0.586 207 N N 1.823 120.474 118.700 -0.082 0.000 2.721 207 N HA -0.320 4.433 4.740 0.021 0.000 0.249 207 N C -0.123 175.216 175.510 -0.285 0.000 1.072 207 N CA 1.794 54.745 53.050 -0.164 0.000 0.710 207 N CB -2.005 36.376 38.487 -0.177 0.000 0.993 207 N HN 0.490 nan 8.380 nan 0.000 0.547 208 N N -0.124 118.419 118.700 -0.261 0.000 2.705 208 N HA -0.239 4.514 4.740 0.021 0.000 0.255 208 N C 0.567 175.767 175.510 -0.518 0.000 1.008 208 N CA 1.449 54.353 53.050 -0.243 0.000 0.742 208 N CB -0.741 37.705 38.487 -0.069 0.000 0.906 208 N HN 0.584 nan 8.380 nan 0.000 0.541 209 Q N -0.744 118.287 119.800 -1.281 0.000 2.472 209 Q HA 0.198 4.550 4.340 0.021 0.000 0.208 209 Q C 0.970 176.713 176.000 -0.428 0.000 0.958 209 Q CA 0.757 55.951 55.803 -1.015 0.000 0.932 209 Q CB 0.405 28.216 28.738 -1.545 0.000 1.007 209 Q HN 0.610 nan 8.270 nan 0.000 0.508 210 G N 0.397 109.189 108.800 -0.013 0.000 2.355 210 G HA2 0.243 4.216 3.960 0.021 0.000 0.296 210 G HA3 0.243 4.216 3.960 0.021 0.000 0.296 210 G C -3.217 171.947 174.900 0.440 0.000 1.507 210 G CA -1.199 44.073 45.100 0.287 0.000 0.823 210 G HN -0.266 nan 8.290 nan 0.000 0.569 211 P HA 0.372 nan 4.420 nan 0.000 0.266 211 P C -0.285 177.122 177.300 0.177 0.000 1.195 211 P CA -0.213 62.995 63.100 0.180 0.000 0.768 211 P CB 1.179 32.932 31.700 0.088 0.000 0.838 212 V N 4.160 124.141 119.914 0.112 0.000 2.581 212 V HA 0.396 4.529 4.120 0.021 0.000 0.303 212 V C 0.094 176.145 176.094 -0.072 0.000 1.041 212 V CA -0.595 61.710 62.300 0.008 0.000 0.907 212 V CB 2.235 34.066 31.823 0.014 0.000 0.994 212 V HN 0.209 nan 8.190 nan 0.000 0.442 213 V N 5.653 125.489 119.914 -0.130 0.000 2.604 213 V HA 0.625 4.758 4.120 0.021 0.000 0.305 213 V C -0.287 175.663 176.094 -0.240 0.000 1.043 213 V CA -0.496 61.686 62.300 -0.197 0.000 0.888 213 V CB 1.744 33.451 31.823 -0.194 0.000 0.995 213 V HN 0.825 nan 8.190 nan 0.000 0.429 214 I N 1.690 122.076 120.570 -0.306 0.000 2.892 214 I HA 0.857 5.040 4.170 0.021 0.000 0.306 214 I C -1.191 174.681 176.117 -0.408 0.000 1.078 214 I CA -1.088 60.041 61.300 -0.286 0.000 1.032 214 I CB 2.604 40.460 38.000 -0.239 0.000 1.229 214 I HN 0.258 nan 8.210 nan 0.000 0.435 215 V N 3.756 123.469 119.914 -0.335 0.000 2.340 215 V HA 0.346 4.479 4.120 0.021 0.000 0.277 215 V C -2.118 173.777 176.094 -0.332 0.000 1.017 215 V CA -1.050 60.996 62.300 -0.422 0.000 0.820 215 V CB 1.018 32.486 31.823 -0.591 0.000 1.028 215 V HN 0.695 nan 8.190 nan 0.000 0.436 216 P HA 0.074 nan 4.420 nan 0.000 0.269 216 P C 1.327 178.381 177.300 -0.409 0.000 1.461 216 P CA 0.297 62.931 63.100 -0.778 0.000 0.809 216 P CB -0.058 31.507 31.700 -0.225 0.000 1.503 217 T N -0.258 114.188 114.554 -0.180 0.000 2.684 217 T HA -0.147 4.216 4.350 0.021 0.000 0.267 217 T C 1.644 176.406 174.700 0.103 0.000 1.036 217 T CA 1.363 63.497 62.100 0.057 0.000 1.148 217 T CB -0.207 68.709 68.868 0.080 0.000 0.863 217 T HN 0.182 nan 8.240 nan 0.000 0.436 218 K N 0.962 121.371 120.400 0.017 0.000 2.314 218 K HA 0.070 4.403 4.320 0.021 0.000 0.198 218 K C 0.767 177.504 176.600 0.228 0.000 1.045 218 K CA 0.530 56.910 56.287 0.155 0.000 0.988 218 K CB 0.093 32.684 32.500 0.151 0.000 0.783 218 K HN 0.709 nan 8.250 nan 0.000 0.484 219 Y N -1.192 119.242 120.300 0.223 0.000 2.722 219 Y HA 0.201 4.763 4.550 0.020 0.000 0.314 219 Y C 0.837 176.832 175.900 0.158 0.000 1.008 219 Y CA -1.560 56.618 58.100 0.130 0.000 1.294 219 Y CB -1.155 37.386 38.460 0.135 0.000 1.231 219 Y HN -0.023 nan 8.280 nan 0.000 0.558 220 Y N -0.545 119.826 120.300 0.119 0.000 2.680 220 Y HA 0.152 4.714 4.550 0.020 0.000 0.303 220 Y C 1.281 177.274 175.900 0.155 0.000 1.166 220 Y CA 0.056 58.244 58.100 0.147 0.000 1.344 220 Y CB -0.240 38.270 38.460 0.085 0.000 1.002 220 Y HN 0.118 nan 8.280 nan 0.000 0.537 221 K N 0.231 120.361 120.400 -0.450 0.000 2.305 221 K HA 0.063 4.396 4.320 0.021 0.000 0.199 221 K C 0.325 176.869 176.600 -0.092 0.000 1.047 221 K CA 0.600 56.690 56.287 -0.328 0.000 0.976 221 K CB 0.025 32.293 32.500 -0.387 0.000 0.765 221 K HN 0.176 nan 8.250 nan 0.000 0.474 222 T N 3.998 118.558 114.554 0.009 0.000 2.829 222 T HA 0.084 4.447 4.350 0.021 0.000 0.293 222 T C -2.452 172.210 174.700 -0.062 0.000 0.970 222 T CA -1.042 61.035 62.100 -0.039 0.000 1.168 222 T CB 0.708 69.594 68.868 0.029 0.000 0.911 222 T HN -0.038 nan 8.240 nan 0.000 0.535 223 P HA 0.083 nan 4.420 nan 0.000 0.264 223 P C 0.977 178.206 177.300 -0.118 0.000 1.183 223 P CA 0.008 63.075 63.100 -0.056 0.000 0.763 223 P CB 0.363 32.031 31.700 -0.053 0.000 0.807 224 T N 0.577 115.199 114.554 0.114 0.000 2.881 224 T HA -0.162 4.201 4.350 0.021 0.000 0.270 224 T C 1.301 176.136 174.700 0.226 0.000 1.068 224 T CA 1.583 63.888 62.100 0.342 0.000 1.131 224 T CB -0.553 68.630 68.868 0.524 0.000 0.871 224 T HN 0.521 nan 8.240 nan 0.000 0.479 225 D N -0.092 120.379 120.400 0.118 0.000 2.264 225 D HA -0.086 4.567 4.640 0.021 0.000 0.208 225 D C 1.779 178.104 176.300 0.040 0.000 0.966 225 D CA 0.574 54.636 54.000 0.103 0.000 0.864 225 D CB -0.047 40.802 40.800 0.081 0.000 0.933 225 D HN 0.446 nan 8.370 nan 0.000 0.499 226 H N -1.216 117.749 119.070 -0.175 0.000 2.423 226 H HA -0.047 4.522 4.556 0.022 0.000 0.297 226 H C 1.280 176.518 175.328 -0.149 0.000 1.075 226 H CA 1.362 57.277 56.048 -0.221 0.000 1.342 226 H CB -0.145 29.397 29.762 -0.366 0.000 1.395 226 H HN 0.120 nan 8.280 nan 0.000 0.530 227 F N 0.126 120.128 119.950 0.087 0.000 2.206 227 F HA 0.013 4.551 4.527 0.019 0.000 0.298 227 F C 2.531 178.323 175.800 -0.012 0.000 1.090 227 F CA 0.839 58.858 58.000 0.033 0.000 1.323 227 F CB -0.505 38.557 39.000 0.104 0.000 1.028 227 F HN 0.063 nan 8.300 nan 0.000 0.492 228 R N 0.186 120.798 120.500 0.188 0.000 2.091 228 R HA -0.203 4.149 4.340 0.021 0.000 0.238 228 R C 1.812 178.134 176.300 0.037 0.000 1.136 228 R CA 1.880 58.042 56.100 0.103 0.000 0.959 228 R CB -0.798 29.566 30.300 0.106 0.000 0.856 228 R HN 0.227 nan 8.270 nan 0.000 0.437 229 D N 0.272 120.662 120.400 -0.017 0.000 2.178 229 D HA -0.117 4.536 4.640 0.021 0.000 0.201 229 D C 1.673 177.927 176.300 -0.078 0.000 0.980 229 D CA 1.100 55.062 54.000 -0.063 0.000 0.842 229 D CB 0.118 40.844 40.800 -0.122 0.000 0.948 229 D HN 0.116 nan 8.370 nan 0.000 0.472 230 M N -1.348 118.198 119.600 -0.089 0.000 2.558 230 M HA 0.144 4.636 4.480 0.021 0.000 0.255 230 M C 1.281 177.601 176.300 0.033 0.000 1.113 230 M CA 0.835 56.110 55.300 -0.041 0.000 1.097 230 M CB 0.537 33.128 32.600 -0.015 0.000 1.426 230 M HN 0.224 nan 8.290 nan 0.000 0.488 231 G N 0.804 109.628 108.800 0.040 0.000 2.136 231 G HA2 -0.196 3.777 3.960 0.021 0.000 0.242 231 G HA3 -0.196 3.777 3.960 0.021 0.000 0.242 231 G C 0.020 174.960 174.900 0.066 0.000 0.989 231 G CA -0.201 44.932 45.100 0.054 0.000 0.682 231 G HN 0.295 nan 8.290 nan 0.000 0.522 232 V N 0.853 120.807 119.914 0.066 0.000 2.673 232 V HA 0.333 4.466 4.120 0.021 0.000 0.303 232 V C 1.732 177.810 176.094 -0.026 0.000 1.046 232 V CA 1.277 63.593 62.300 0.026 0.000 1.126 232 V CB 1.473 33.302 31.823 0.010 0.000 0.934 232 V HN 0.483 nan 8.190 nan 0.000 0.487 233 S N 4.084 119.758 115.700 -0.043 0.000 2.406 233 S HA 0.198 4.681 4.470 0.021 0.000 0.224 233 S C 0.474 174.974 174.600 -0.166 0.000 1.030 233 S CA 0.600 58.757 58.200 -0.072 0.000 0.958 233 S CB -0.021 63.162 63.200 -0.029 0.000 0.811 233 S HN 0.705 nan 8.310 nan 0.000 0.489 234 M N 0.783 120.253 119.600 -0.217 0.000 2.465 234 M HA 0.497 4.990 4.480 0.021 0.000 0.284 234 M C -2.326 173.724 176.300 -0.416 0.000 1.212 234 M CA -0.541 54.561 55.300 -0.329 0.000 0.910 234 M CB 2.100 34.554 32.600 -0.244 0.000 1.725 234 M HN -0.117 nan 8.290 nan 0.000 0.477 235 V N 4.337 123.917 119.914 -0.556 0.000 2.604 235 V HA 0.555 4.688 4.120 0.021 0.000 0.305 235 V C -0.676 174.976 176.094 -0.737 0.000 1.043 235 V CA -0.582 61.328 62.300 -0.650 0.000 0.888 235 V CB 2.174 33.593 31.823 -0.673 0.000 0.995 235 V HN 0.746 nan 8.190 nan 0.000 0.429 236 I N 3.963 124.072 120.570 -0.768 0.000 2.330 236 I HA 0.301 4.484 4.170 0.021 0.000 0.289 236 I C -0.752 174.992 176.117 -0.621 0.000 1.001 236 I CA -0.191 60.653 61.300 -0.759 0.000 1.193 236 I CB 1.141 38.543 38.000 -0.997 0.000 1.345 236 I HN 0.635 nan 8.210 nan 0.000 0.461 237 W N 5.866 127.081 121.300 -0.141 0.000 2.507 237 W HA 0.368 5.039 4.660 0.017 0.000 0.334 237 W C 1.171 177.696 176.519 0.011 0.000 1.165 237 W CA -0.706 56.632 57.345 -0.012 0.000 1.460 237 W CB 0.895 30.330 29.460 -0.042 0.000 1.404 237 W HN 0.622 nan 8.180 nan 0.000 0.435 238 A N 3.172 126.090 122.820 0.164 0.000 1.968 238 A HA -0.183 4.150 4.320 0.021 0.000 0.217 238 A C 1.304 178.986 177.584 0.163 0.000 1.169 238 A CA 1.775 53.842 52.037 0.050 0.000 0.638 238 A CB -0.211 18.743 19.000 -0.076 0.000 0.812 238 A HN 0.721 nan 8.150 nan 0.000 0.446 239 N N -3.005 115.657 118.700 -0.062 0.000 2.127 239 N HA 0.080 4.833 4.740 0.021 0.000 0.229 239 N C 0.153 175.509 175.510 -0.258 0.000 1.374 239 N CA 0.083 53.066 53.050 -0.112 0.000 0.763 239 N CB -1.007 37.401 38.487 -0.131 0.000 1.269 239 N HN 0.380 nan 8.380 nan 0.000 0.516 240 H N -0.127 118.984 119.070 0.069 0.000 2.428 240 H HA 0.198 4.767 4.556 0.022 0.000 0.296 240 H C 1.283 176.633 175.328 0.036 0.000 1.062 240 H CA 1.179 57.240 56.048 0.022 0.000 1.350 240 H CB 0.111 29.861 29.762 -0.020 0.000 1.403 240 H HN 0.225 nan 8.280 nan 0.000 0.533 241 N N 0.309 119.098 118.700 0.149 0.000 2.270 241 N HA -0.094 4.659 4.740 0.021 0.000 0.181 241 N C 1.863 177.473 175.510 0.167 0.000 1.016 241 N CA 0.505 53.645 53.050 0.149 0.000 0.870 241 N CB -0.140 38.436 38.487 0.147 0.000 0.979 241 N HN 0.260 nan 8.380 nan 0.000 0.431 242 L N 1.537 122.838 121.223 0.131 0.000 2.027 242 L HA -0.028 4.325 4.340 0.021 0.000 0.206 242 L C 2.107 178.945 176.870 -0.053 0.000 1.074 242 L CA 1.510 56.328 54.840 -0.038 0.000 0.745 242 L CB -0.271 41.710 42.059 -0.130 0.000 0.898 242 L HN -0.063 nan 8.230 nan 0.000 0.433 243 R N -0.412 120.061 120.500 -0.045 0.000 2.120 243 R HA -0.081 4.272 4.340 0.021 0.000 0.234 243 R C 2.263 178.554 176.300 -0.016 0.000 1.123 243 R CA 1.186 57.258 56.100 -0.047 0.000 0.975 243 R CB -0.635 29.623 30.300 -0.070 0.000 0.866 243 R HN 0.547 nan 8.270 nan 0.000 0.446 244 A N 0.257 123.086 122.820 0.014 0.000 1.855 244 A HA -0.180 4.153 4.320 0.021 0.000 0.215 244 A C 2.174 179.769 177.584 0.018 0.000 1.191 244 A CA 1.755 53.805 52.037 0.022 0.000 0.613 244 A CB -0.824 18.202 19.000 0.044 0.000 0.829 244 A HN 0.304 nan 8.150 nan 0.000 0.442 245 S N -0.603 115.117 115.700 0.033 0.000 2.370 245 S HA -0.150 4.333 4.470 0.021 0.000 0.226 245 S C 1.914 176.510 174.600 -0.006 0.000 1.033 245 S CA 1.794 60.011 58.200 0.028 0.000 1.011 245 S CB -0.527 62.712 63.200 0.065 0.000 0.852 245 S HN 0.284 nan 8.310 nan 0.000 0.457 246 V N 2.090 121.986 119.914 -0.029 0.000 2.343 246 V HA -0.124 4.009 4.120 0.021 0.000 0.247 246 V C 2.793 178.871 176.094 -0.026 0.000 1.051 246 V CA 2.060 64.337 62.300 -0.039 0.000 1.036 246 V CB -0.996 30.794 31.823 -0.054 0.000 0.654 246 V HN 0.801 nan 8.190 nan 0.000 0.451 247 S N 0.627 116.315 115.700 -0.020 0.000 2.423 247 S HA -0.037 4.445 4.470 0.021 0.000 0.231 247 S C 1.969 176.563 174.600 -0.010 0.000 1.014 247 S CA 1.136 59.327 58.200 -0.015 0.000 0.965 247 S CB -0.268 62.925 63.200 -0.013 0.000 0.785 247 S HN 0.542 nan 8.310 nan 0.000 0.495 248 A N 1.779 124.595 122.820 -0.007 0.000 1.930 248 A HA 0.317 4.650 4.320 0.021 0.000 0.215 248 A C 2.149 179.730 177.584 -0.006 0.000 1.176 248 A CA 0.848 52.883 52.037 -0.003 0.000 0.632 248 A CB -0.605 18.396 19.000 0.001 0.000 0.819 248 A HN 0.548 nan 8.150 nan 0.000 0.445 249 I N -0.487 120.077 120.570 -0.009 0.000 2.315 249 I HA -0.265 3.918 4.170 0.021 0.000 0.248 249 I C 2.712 178.819 176.117 -0.016 0.000 1.117 249 I CA 1.113 62.405 61.300 -0.013 0.000 1.404 249 I CB -0.370 37.620 38.000 -0.018 0.000 1.071 249 I HN 0.429 nan 8.210 nan 0.000 0.419 250 Q N 0.376 120.164 119.800 -0.020 0.000 2.046 250 Q HA -0.247 4.106 4.340 0.021 0.000 0.200 250 Q C 2.259 178.251 176.000 -0.013 0.000 0.975 250 Q CA 1.483 57.272 55.803 -0.023 0.000 0.836 250 Q CB -0.099 28.624 28.738 -0.025 0.000 0.896 250 Q HN 0.568 nan 8.270 nan 0.000 0.428 251 Q N -0.521 119.275 119.800 -0.007 0.000 2.079 251 Q HA -0.105 4.248 4.340 0.021 0.000 0.200 251 Q C 2.073 178.079 176.000 0.009 0.000 0.974 251 Q CA 1.559 57.363 55.803 0.002 0.000 0.840 251 Q CB 0.096 28.834 28.738 0.001 0.000 0.898 251 Q HN 0.327 nan 8.270 nan 0.000 0.430 252 T N 0.201 114.758 114.554 0.005 0.000 2.746 252 T HA -0.123 4.240 4.350 0.021 0.000 0.267 252 T C 1.888 176.599 174.700 0.019 0.000 1.039 252 T CA 1.688 63.793 62.100 0.010 0.000 1.142 252 T CB -0.302 68.567 68.868 0.003 0.000 0.866 252 T HN 0.301 nan 8.240 nan 0.000 0.444 253 T N 1.380 115.941 114.554 0.012 0.000 2.857 253 T HA -0.011 4.352 4.350 0.021 0.000 0.266 253 T C 1.956 176.686 174.700 0.049 0.000 1.048 253 T CA 0.967 63.078 62.100 0.019 0.000 1.139 253 T CB -0.083 68.775 68.868 -0.016 0.000 0.874 253 T HN 0.379 nan 8.240 nan 0.000 0.455 254 K N 0.692 121.113 120.400 0.036 0.000 2.097 254 K HA -0.133 4.199 4.320 0.021 0.000 0.205 254 K C 2.430 179.099 176.600 0.115 0.000 1.050 254 K CA 1.167 57.498 56.287 0.074 0.000 0.938 254 K CB -0.041 32.481 32.500 0.037 0.000 0.718 254 K HN 0.118 nan 8.250 nan 0.000 0.442 255 Q N 1.102 120.943 119.800 0.069 0.000 2.079 255 Q HA -0.068 4.284 4.340 0.021 0.000 0.200 255 Q C 1.795 177.830 176.000 0.057 0.000 0.974 255 Q CA 1.691 57.525 55.803 0.053 0.000 0.840 255 Q CB -0.047 28.709 28.738 0.030 0.000 0.898 255 Q HN 0.431 nan 8.270 nan 0.000 0.430 256 I N -0.628 119.983 120.570 0.067 0.000 2.286 256 I HA -0.214 3.968 4.170 0.021 0.000 0.245 256 I C 1.938 178.108 176.117 0.088 0.000 1.104 256 I CA 0.982 62.318 61.300 0.060 0.000 1.397 256 I CB -0.461 37.572 38.000 0.056 0.000 1.072 256 I HN 0.250 nan 8.210 nan 0.000 0.417 257 Y N 2.433 122.730 120.300 -0.005 0.000 2.053 257 Y HA -0.350 4.213 4.550 0.021 0.000 0.277 257 Y C 2.213 178.110 175.900 -0.004 0.000 1.159 257 Y CA 1.989 60.086 58.100 -0.005 0.000 1.125 257 Y CB -0.417 38.040 38.460 -0.005 0.000 0.969 257 Y HN 0.201 nan 8.280 nan 0.000 0.492 258 D N 0.073 120.484 120.400 0.018 0.000 2.081 258 D HA -0.176 4.477 4.640 0.021 0.000 0.194 258 D C 1.795 178.033 176.300 -0.103 0.000 0.986 258 D CA 1.766 55.710 54.000 -0.095 0.000 0.837 258 D CB -0.747 40.068 40.800 0.025 0.000 0.985 258 D HN 0.368 nan 8.370 nan 0.000 0.448 259 D N 0.693 121.070 120.400 -0.037 0.000 2.239 259 D HA -0.143 4.510 4.640 0.021 0.000 0.202 259 D C 0.397 176.667 176.300 -0.050 0.000 0.993 259 D CA 0.595 54.575 54.000 -0.034 0.000 0.874 259 D CB -0.183 40.611 40.800 -0.010 0.000 0.922 259 D HN 0.308 nan 8.370 nan 0.000 0.464 260 Q N -0.757 119.005 119.800 -0.062 0.000 2.452 260 Q HA -0.198 4.154 4.340 0.021 0.000 0.318 260 Q C -0.583 175.398 176.000 -0.030 0.000 1.386 260 Q CA 0.704 56.471 55.803 -0.059 0.000 0.872 260 Q CB -1.801 26.886 28.738 -0.085 0.000 1.151 260 Q HN 0.230 nan 8.270 nan 0.000 0.417 261 S N -0.899 114.792 115.700 -0.015 0.000 2.586 261 S HA 0.451 4.934 4.470 0.021 0.000 0.277 261 S C -0.116 174.484 174.600 -0.000 0.000 1.131 261 S CA -0.766 57.429 58.200 -0.008 0.000 0.848 261 S CB 1.093 64.286 63.200 -0.011 0.000 1.091 261 S HN 0.295 nan 8.310 nan 0.000 0.453 262 L N 3.430 124.654 121.223 0.001 0.000 2.607 262 L HA 0.150 4.503 4.340 0.021 0.000 0.228 262 L C 2.247 179.118 176.870 0.002 0.000 1.123 262 L CA 0.533 55.375 54.840 0.003 0.000 0.890 262 L CB -0.017 42.044 42.059 0.003 0.000 1.103 262 L HN 0.722 nan 8.230 nan 0.000 0.468 263 V N -3.108 116.806 119.914 0.000 0.000 2.720 263 V HA -0.144 3.989 4.120 0.021 0.000 0.256 263 V C 1.400 177.494 176.094 0.000 0.000 1.082 263 V CA 1.596 63.896 62.300 -0.000 0.000 1.101 263 V CB -0.600 31.222 31.823 -0.002 0.000 0.693 263 V HN 0.493 nan 8.190 nan 0.000 0.479 264 N N 0.392 119.092 118.700 0.001 0.000 2.279 264 N HA 0.222 4.975 4.740 0.021 0.000 0.226 264 N C 0.979 176.491 175.510 0.004 0.000 1.126 264 N CA 1.083 54.135 53.050 0.002 0.000 0.846 264 N CB 1.446 39.935 38.487 0.003 0.000 1.050 264 N HN 0.731 nan 8.380 nan 0.000 0.502 265 V N -3.769 116.146 119.914 0.003 0.000 3.294 265 V HA 0.243 4.376 4.120 0.021 0.000 0.255 265 V C 1.734 177.827 176.094 -0.002 0.000 1.528 265 V CA 0.029 62.330 62.300 0.002 0.000 1.086 265 V CB 0.301 32.126 31.823 0.004 0.000 0.906 265 V HN -0.179 nan 8.190 nan 0.000 0.433 266 E N 2.022 122.221 120.200 -0.002 0.000 2.273 266 E HA -0.222 4.141 4.350 0.021 0.000 0.198 266 E C 1.324 177.920 176.600 -0.006 0.000 1.002 266 E CA 2.007 58.404 56.400 -0.005 0.000 0.828 266 E CB -0.268 29.430 29.700 -0.003 0.000 0.747 266 E HN 0.741 nan 8.360 nan 0.000 0.491 267 D N -1.298 119.100 120.400 -0.004 0.000 2.440 267 D HA 0.111 4.764 4.640 0.021 0.000 0.216 267 D C 0.394 176.691 176.300 -0.004 0.000 1.150 267 D CA 0.094 54.091 54.000 -0.004 0.000 0.832 267 D CB 0.448 41.246 40.800 -0.003 0.000 0.992 267 D HN 0.172 nan 8.370 nan 0.000 0.502 268 K N 0.277 120.674 120.400 -0.005 0.000 2.438 268 K HA 0.252 4.584 4.320 0.021 0.000 0.206 268 K C 0.825 177.421 176.600 -0.007 0.000 1.081 268 K CA 0.075 56.359 56.287 -0.005 0.000 1.053 268 K CB 1.612 34.110 32.500 -0.002 0.000 0.908 268 K HN 0.166 nan 8.250 nan 0.000 0.556 269 I N -1.746 118.818 120.570 -0.010 0.000 2.892 269 I HA 0.425 4.608 4.170 0.021 0.000 0.306 269 I C 0.223 176.328 176.117 -0.021 0.000 1.078 269 I CA -1.533 59.758 61.300 -0.015 0.000 1.032 269 I CB 1.668 39.659 38.000 -0.016 0.000 1.229 269 I HN -0.264 nan 8.210 nan 0.000 0.435 270 V N 1.898 121.795 119.914 -0.027 0.000 2.872 270 V HA 0.318 4.451 4.120 0.021 0.000 0.307 270 V C 0.792 176.854 176.094 -0.054 0.000 1.072 270 V CA 0.138 62.416 62.300 -0.037 0.000 1.148 270 V CB 0.693 32.492 31.823 -0.040 0.000 0.954 270 V HN 1.028 nan 8.190 nan 0.000 0.490 271 S N 2.769 118.436 115.700 -0.055 0.000 2.617 271 S HA 0.230 4.713 4.470 0.021 0.000 0.259 271 S C 0.869 175.388 174.600 -0.135 0.000 1.301 271 S CA 0.202 58.361 58.200 -0.068 0.000 0.984 271 S CB 1.354 64.529 63.200 -0.041 0.000 0.954 271 S HN 1.192 nan 8.310 nan 0.000 0.572 272 V N 1.297 121.105 119.914 -0.177 0.000 2.809 272 V HA -0.060 4.073 4.120 0.021 0.000 0.256 272 V C 2.204 177.934 176.094 -0.607 0.000 1.080 272 V CA 1.477 63.541 62.300 -0.392 0.000 1.102 272 V CB -0.797 30.825 31.823 -0.334 0.000 0.705 272 V HN 0.792 nan 8.190 nan 0.000 0.475 273 K N 0.128 120.392 120.400 -0.227 0.000 2.097 273 K HA -0.180 4.153 4.320 0.021 0.000 0.206 273 K C 2.038 178.599 176.600 -0.064 0.000 1.049 273 K CA 1.577 57.847 56.287 -0.028 0.000 0.933 273 K CB -0.342 32.202 32.500 0.072 0.000 0.717 273 K HN 0.507 nan 8.250 nan 0.000 0.442 274 E N 1.408 121.551 120.200 -0.095 0.000 2.085 274 E HA -0.140 4.223 4.350 0.021 0.000 0.194 274 E C 1.828 178.373 176.600 -0.091 0.000 0.994 274 E CA 0.934 57.297 56.400 -0.061 0.000 0.801 274 E CB -0.130 29.537 29.700 -0.054 0.000 0.743 274 E HN 0.079 nan 8.360 nan 0.000 0.453 275 I N 0.391 120.832 120.570 -0.215 0.000 2.179 275 I HA -0.232 3.951 4.170 0.021 0.000 0.242 275 I C 2.048 178.098 176.117 -0.111 0.000 1.088 275 I CA 1.178 62.348 61.300 -0.217 0.000 1.357 275 I CB -1.410 36.378 38.000 -0.354 0.000 1.051 275 I HN 0.103 nan 8.210 nan 0.000 0.409 276 F N 1.041 120.999 119.950 0.013 0.000 2.161 276 F HA -0.167 4.373 4.527 0.021 0.000 0.300 276 F C 2.750 178.560 175.800 0.017 0.000 1.089 276 F CA 1.230 59.238 58.000 0.014 0.000 1.282 276 F CB -1.217 37.791 39.000 0.013 0.000 1.010 276 F HN 0.094 nan 8.300 nan 0.000 0.485 277 R N 0.633 121.238 120.500 0.175 0.000 2.081 277 R HA -0.127 4.226 4.340 0.021 0.000 0.235 277 R C 2.150 178.499 176.300 0.082 0.000 1.131 277 R CA 1.159 57.326 56.100 0.110 0.000 0.960 277 R CB -0.538 29.806 30.300 0.073 0.000 0.856 277 R HN 0.305 nan 8.270 nan 0.000 0.436 278 L N 0.544 121.803 121.223 0.059 0.000 2.362 278 L HA -0.140 4.213 4.340 0.021 0.000 0.219 278 L C 1.949 178.856 176.870 0.062 0.000 1.134 278 L CA 1.158 56.026 54.840 0.046 0.000 0.807 278 L CB -0.079 41.993 42.059 0.021 0.000 0.927 278 L HN 0.317 nan 8.230 nan 0.000 0.447 279 Q N -0.539 119.316 119.800 0.091 0.000 2.360 279 Q HA 0.057 4.410 4.340 0.021 0.000 0.202 279 Q C 0.062 176.118 176.000 0.092 0.000 0.915 279 Q CA -0.251 55.613 55.803 0.101 0.000 0.943 279 Q CB 0.491 29.316 28.738 0.145 0.000 1.064 279 Q HN 0.173 nan 8.270 nan 0.000 0.511 280 R N 0.512 121.064 120.500 0.087 0.000 3.641 280 R HA -0.224 4.129 4.340 0.021 0.000 0.286 280 R C 0.345 176.686 176.300 0.069 0.000 1.153 280 R CA 1.147 57.290 56.100 0.071 0.000 0.775 280 R CB -2.248 28.089 30.300 0.061 0.000 1.215 280 R HN 0.463 nan 8.270 nan 0.000 0.474 281 D N 1.492 121.945 120.400 0.087 0.000 2.190 281 D HA -0.185 4.468 4.640 0.021 0.000 0.200 281 D C 1.294 177.608 176.300 0.024 0.000 0.992 281 D CA 2.053 56.085 54.000 0.053 0.000 0.854 281 D CB 0.060 40.892 40.800 0.053 0.000 0.936 281 D HN 0.644 nan 8.370 nan 0.000 0.462 282 D N 0.120 120.544 120.400 0.039 0.000 2.103 282 D HA -0.254 4.399 4.640 0.021 0.000 0.190 282 D C 1.863 178.178 176.300 0.025 0.000 0.997 282 D CA 1.259 55.276 54.000 0.028 0.000 0.833 282 D CB -0.701 40.122 40.800 0.038 0.000 0.961 282 D HN 0.156 nan 8.370 nan 0.000 0.447 283 E N 0.056 120.276 120.200 0.035 0.000 2.171 283 E HA -0.191 4.172 4.350 0.021 0.000 0.197 283 E C 1.956 178.581 176.600 0.042 0.000 0.997 283 E CA 0.614 57.038 56.400 0.039 0.000 0.810 283 E CB -0.206 29.521 29.700 0.045 0.000 0.738 283 E HN 0.382 nan 8.360 nan 0.000 0.467 284 L N 0.114 121.358 121.223 0.035 0.000 2.072 284 L HA -0.080 4.273 4.340 0.021 0.000 0.205 284 L C 2.415 179.301 176.870 0.027 0.000 1.079 284 L CA 1.101 55.963 54.840 0.036 0.000 0.752 284 L CB -0.629 41.446 42.059 0.025 0.000 0.906 284 L HN -0.076 nan 8.230 nan 0.000 0.436 285 V N -0.160 119.758 119.914 0.007 0.000 2.343 285 V HA -0.340 3.793 4.120 0.021 0.000 0.247 285 V C 2.610 178.705 176.094 0.002 0.000 1.051 285 V CA 2.107 64.404 62.300 -0.006 0.000 1.036 285 V CB -0.677 31.133 31.823 -0.021 0.000 0.654 285 V HN 0.639 nan 8.190 nan 0.000 0.451 286 Q N -0.490 119.315 119.800 0.008 0.000 2.167 286 Q HA -0.169 4.183 4.340 0.021 0.000 0.202 286 Q C 2.218 178.220 176.000 0.003 0.000 0.970 286 Q CA 1.649 57.452 55.803 -0.000 0.000 0.855 286 Q CB -0.187 28.554 28.738 0.005 0.000 0.911 286 Q HN 0.663 nan 8.270 nan 0.000 0.438 287 A N 0.923 123.773 122.820 0.050 0.000 1.872 287 A HA -0.185 4.148 4.320 0.021 0.000 0.214 287 A C 1.745 179.409 177.584 0.133 0.000 1.187 287 A CA 1.434 53.550 52.037 0.130 0.000 0.614 287 A CB -0.447 18.664 19.000 0.184 0.000 0.826 287 A HN 0.490 nan 8.150 nan 0.000 0.442 288 E N -0.269 119.981 120.200 0.084 0.000 2.153 288 E HA -0.238 4.125 4.350 0.021 0.000 0.194 288 E C 1.651 178.266 176.600 0.025 0.000 0.988 288 E CA 1.241 57.682 56.400 0.068 0.000 0.811 288 E CB -0.246 29.474 29.700 0.034 0.000 0.746 288 E HN 0.803 nan 8.360 nan 0.000 0.466 289 D N 1.205 121.600 120.400 -0.008 0.000 2.144 289 D HA -0.203 4.450 4.640 0.021 0.000 0.199 289 D C 1.954 178.201 176.300 -0.087 0.000 0.984 289 D CA 1.356 55.332 54.000 -0.039 0.000 0.834 289 D CB 0.058 40.834 40.800 -0.041 0.000 0.955 289 D HN 0.023 nan 8.370 nan 0.000 0.465 290 K N -1.709 118.591 120.400 -0.166 0.000 2.166 290 K HA -0.067 4.266 4.320 0.021 0.000 0.201 290 K C 1.193 177.538 176.600 -0.425 0.000 1.052 290 K CA 0.588 56.657 56.287 -0.364 0.000 0.969 290 K CB -0.020 32.109 32.500 -0.619 0.000 0.761 290 K HN 0.193 nan 8.250 nan 0.000 0.459 291 Y N 0.649 120.948 120.300 -0.002 0.000 2.497 291 Y HA 0.250 4.812 4.550 0.021 0.000 0.265 291 Y C 0.284 176.182 175.900 -0.003 0.000 1.111 291 Y CA -0.159 57.940 58.100 -0.002 0.000 1.288 291 Y CB 0.452 38.911 38.460 -0.002 0.000 1.082 291 Y HN -0.134 nan 8.280 nan 0.000 0.536 292 L N 4.129 125.419 121.223 0.111 0.000 2.276 292 L HA 0.306 4.659 4.340 0.021 0.000 0.286 292 L C -2.097 174.793 176.870 0.034 0.000 1.061 292 L CA -2.109 52.770 54.840 0.066 0.000 0.807 292 L CB 0.711 42.797 42.059 0.046 0.000 1.177 292 L HN -0.108 nan 8.230 nan 0.000 0.429 293 P HA 0.053 nan 4.420 nan 0.000 0.267 293 P C -0.441 176.863 177.300 0.007 0.000 1.205 293 P CA -0.343 62.767 63.100 0.016 0.000 0.765 293 P CB 0.606 32.316 31.700 0.018 0.000 0.828 294 K N 0.000 120.399 120.400 -0.001 0.000 2.780 294 K HA 0.000 4.333 4.320 0.021 0.000 0.191 294 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 294 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 294 K HN 0.000 nan 8.250 nan 0.000 0.543