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 1tmf_1_2 DATA FIRST_RESID 1 DATA SEQUENCE DQNTEEMENL SDRVASDKAG NSATNTQSTV GRLCGYGKSH HGEHPASCAD DATA SEQUENCE TATDKVLAAE RYYTIDLASW TTSQEAFSHI RIPLPHVLAG EDGGVFGATL DATA SEQUENCE RRHYLCKTGW RVQVQCNASQ FHAGSLLVFM APEFYTGKGT KTGTMEPSDP DATA SEQUENCE FTMDTEWRSP QGAPTGYRYD SRTGFFATNH QNQWQWTVYP HQILNLRTNT DATA SEQUENCE TVDLEVPYVN VAPSSSWTQH ANWTLVVAVL SPLQYATGSS PDVQITASLQ DATA SEQUENCE PVNPVFNGLR HETVIAQ 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.301 176.300 0.001 0.000 2.045 1 D CA 0.000 54.002 54.000 0.003 0.000 0.868 1 D CB 0.000 40.802 40.800 0.003 0.000 0.688 2 Q N 0.986 120.786 119.800 0.001 0.000 3.041 2 Q HA 0.140 4.480 4.340 -0.000 0.000 0.331 2 Q C -1.589 174.410 176.000 -0.001 0.000 0.822 2 Q CA -0.942 54.861 55.803 -0.001 0.000 0.881 2 Q CB 0.732 29.469 28.738 -0.002 0.000 1.442 2 Q HN 0.309 nan 8.270 nan 0.000 0.483 3 N N 0.343 119.042 118.700 -0.002 0.000 2.452 3 N HA 0.170 4.910 4.740 -0.000 0.000 0.266 3 N C -0.929 174.580 175.510 -0.001 0.000 1.175 3 N CA 0.470 53.519 53.050 -0.001 0.000 0.945 3 N CB 0.855 39.341 38.487 -0.002 0.000 1.063 3 N HN 0.609 nan 8.380 nan 0.000 0.472 4 T N 1.544 116.098 114.554 -0.000 0.000 2.155 4 T HA -0.192 4.158 4.350 -0.000 0.000 0.227 4 T C -0.528 174.172 174.700 0.000 0.000 1.026 4 T CA 0.506 62.606 62.100 0.000 0.000 1.465 4 T CB -0.651 68.217 68.868 0.000 0.000 1.016 4 T HN 0.834 nan 8.240 nan 0.000 0.405 5 E N 2.247 122.447 120.200 0.001 0.000 3.329 5 E HA 0.147 4.497 4.350 -0.000 0.000 0.337 5 E C -0.483 176.119 176.600 0.002 0.000 1.105 5 E CA -0.581 55.819 56.400 0.001 0.000 0.644 5 E CB 0.544 30.244 29.700 0.001 0.000 1.235 5 E HN 0.825 nan 8.360 nan 0.000 0.483 6 E N 1.045 121.248 120.200 0.004 0.000 1.603 6 E HA 0.066 4.416 4.350 -0.000 0.000 0.218 6 E C 0.567 177.172 176.600 0.010 0.000 1.976 6 E CA -0.198 56.206 56.400 0.006 0.000 1.158 6 E CB -0.101 29.601 29.700 0.005 0.000 1.354 6 E HN 0.413 nan 8.360 nan 0.000 0.650 7 M N -0.493 119.115 119.600 0.015 0.000 2.726 7 M HA -0.349 4.131 4.480 -0.000 0.000 0.118 7 M C 0.605 176.917 176.300 0.020 0.000 0.732 7 M CA 2.145 57.461 55.300 0.025 0.000 0.447 7 M CB -0.506 32.115 32.600 0.035 0.000 1.696 7 M HN 0.551 nan 8.290 nan 0.000 0.246 8 E N -0.227 119.980 120.200 0.012 0.000 2.561 8 E HA 0.189 4.539 4.350 -0.000 0.000 0.254 8 E C -0.441 176.161 176.600 0.003 0.000 1.213 8 E CA -0.284 56.120 56.400 0.007 0.000 0.995 8 E CB 0.560 30.263 29.700 0.005 0.000 1.233 8 E HN 0.366 nan 8.360 nan 0.000 0.556 9 N N 0.934 119.634 118.700 0.000 0.000 2.610 9 N HA 0.182 4.922 4.740 -0.000 0.000 0.309 9 N C -0.737 174.770 175.510 -0.004 0.000 1.536 9 N CA -0.242 52.807 53.050 -0.002 0.000 0.954 9 N CB 0.185 38.669 38.487 -0.006 0.000 1.310 9 N HN 0.223 nan 8.380 nan 0.000 0.502 10 L N -0.004 121.217 121.223 -0.003 0.000 2.456 10 L HA 0.168 4.508 4.340 -0.000 0.000 0.246 10 L C 1.621 178.488 176.870 -0.005 0.000 1.238 10 L CA 0.837 55.674 54.840 -0.004 0.000 0.826 10 L CB -0.011 42.047 42.059 -0.002 0.000 1.150 10 L HN 0.365 nan 8.230 nan 0.000 0.514 11 S N 0.098 115.795 115.700 -0.005 0.000 2.547 11 S HA -0.344 4.126 4.470 -0.000 0.000 0.428 11 S C 0.896 175.492 174.600 -0.006 0.000 1.180 11 S CA 2.335 60.532 58.200 -0.005 0.000 2.217 11 S CB -0.945 62.253 63.200 -0.004 0.000 1.761 11 S HN 0.825 nan 8.310 nan 0.000 0.498 12 D N 0.440 120.837 120.400 -0.005 0.000 2.358 12 D HA 0.195 4.835 4.640 -0.000 0.000 0.224 12 D C 1.177 177.473 176.300 -0.007 0.000 1.123 12 D CA 0.122 54.118 54.000 -0.005 0.000 0.833 12 D CB 0.067 40.864 40.800 -0.004 0.000 0.946 12 D HN 0.392 nan 8.370 nan 0.000 0.505 13 R N 0.248 120.744 120.500 -0.007 0.000 2.508 13 R HA 0.158 4.498 4.340 -0.000 0.000 0.300 13 R C -0.034 176.259 176.300 -0.012 0.000 0.970 13 R CA -0.056 56.038 56.100 -0.009 0.000 1.102 13 R CB 1.821 32.117 30.300 -0.007 0.000 1.246 13 R HN -0.042 nan 8.270 nan 0.000 0.539 14 V N 0.407 120.314 119.914 -0.011 0.000 2.357 14 V HA 0.805 4.925 4.120 -0.000 0.000 0.284 14 V C -1.009 175.076 176.094 -0.014 0.000 1.018 14 V CA -0.424 61.867 62.300 -0.014 0.000 0.841 14 V CB 1.254 33.070 31.823 -0.012 0.000 0.991 14 V HN 0.166 nan 8.190 nan 0.000 0.437 15 A N 4.686 127.496 122.820 -0.018 0.000 2.454 15 A HA 0.940 5.260 4.320 -0.000 0.000 0.302 15 A C -0.472 177.100 177.584 -0.020 0.000 1.079 15 A CA -0.606 51.421 52.037 -0.017 0.000 0.731 15 A CB 2.375 21.365 19.000 -0.017 0.000 1.299 15 A HN 0.998 nan 8.150 nan 0.000 0.413 16 S N 0.002 115.695 115.700 -0.012 0.000 2.548 16 S HA 0.587 5.057 4.470 -0.000 0.000 0.276 16 S C -2.071 172.536 174.600 0.012 0.000 1.129 16 S CA -0.412 57.784 58.200 -0.008 0.000 0.931 16 S CB 1.613 64.809 63.200 -0.006 0.000 1.068 16 S HN 0.797 nan 8.310 nan 0.000 0.480 17 D N 2.542 122.962 120.400 0.033 0.000 2.696 17 D HA 0.359 4.999 4.640 -0.000 0.000 0.251 17 D C -0.989 175.388 176.300 0.128 0.000 1.188 17 D CA -0.570 53.484 54.000 0.091 0.000 0.876 17 D CB 0.857 41.757 40.800 0.167 0.000 1.334 17 D HN 0.499 nan 8.370 nan 0.000 0.540 18 K N 1.821 122.266 120.400 0.075 0.000 2.206 18 K HA 0.863 5.183 4.320 -0.000 0.000 0.264 18 K C -1.216 175.390 176.600 0.010 0.000 0.967 18 K CA -1.134 55.184 56.287 0.052 0.000 0.844 18 K CB 2.110 34.620 32.500 0.017 0.000 1.099 18 K HN 0.237 nan 8.250 nan 0.000 0.441 19 A N 2.566 125.377 122.820 -0.015 0.000 2.547 19 A HA 0.657 4.977 4.320 -0.000 0.000 0.279 19 A C 0.477 177.986 177.584 -0.125 0.000 1.088 19 A CA -0.032 51.932 52.037 -0.122 0.000 0.796 19 A CB 0.741 19.560 19.000 -0.302 0.000 1.308 19 A HN 1.149 nan 8.150 nan 0.000 0.415 20 G N 2.538 111.279 108.800 -0.099 0.000 3.594 20 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.285 20 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.285 20 G C 0.196 175.067 174.900 -0.048 0.000 1.551 20 G CA 0.787 45.837 45.100 -0.084 0.000 1.061 20 G HN 1.317 nan 8.290 nan 0.000 0.624 21 N N 0.027 118.702 118.700 -0.042 0.000 2.545 21 N HA 0.490 5.230 4.740 -0.000 0.000 0.283 21 N C -0.890 174.617 175.510 -0.005 0.000 1.596 21 N CA 0.724 53.763 53.050 -0.017 0.000 0.862 21 N CB 1.519 39.999 38.487 -0.011 0.000 1.422 21 N HN 0.581 nan 8.380 nan 0.000 0.489 22 S N 0.439 116.139 115.700 -0.001 0.000 2.677 22 S HA 0.812 5.282 4.470 -0.000 0.000 0.283 22 S C -1.534 173.112 174.600 0.077 0.000 1.159 22 S CA -0.436 57.785 58.200 0.036 0.000 1.001 22 S CB 0.819 64.043 63.200 0.040 0.000 1.032 22 S HN 0.202 nan 8.310 nan 0.000 0.487 23 A N 3.958 126.813 122.820 0.058 0.000 2.343 23 A HA 0.758 5.078 4.320 -0.000 0.000 0.308 23 A C -0.043 177.550 177.584 0.015 0.000 1.092 23 A CA -0.543 51.527 52.037 0.055 0.000 0.751 23 A CB 1.477 20.491 19.000 0.024 0.000 1.203 23 A HN 0.650 nan 8.150 nan 0.000 0.452 24 T N 2.389 116.941 114.554 -0.003 0.000 2.943 24 T HA 0.531 4.881 4.350 -0.000 0.000 0.284 24 T C -0.177 174.483 174.700 -0.066 0.000 1.015 24 T CA -0.489 61.553 62.100 -0.095 0.000 1.042 24 T CB 0.594 69.326 68.868 -0.228 0.000 1.055 24 T HN 0.735 nan 8.240 nan 0.000 0.500 25 N N 0.470 119.123 118.700 -0.079 0.000 2.264 25 N HA 0.534 5.274 4.740 -0.000 0.000 0.288 25 N C -1.463 174.009 175.510 -0.064 0.000 1.094 25 N CA -0.661 52.355 53.050 -0.057 0.000 0.817 25 N CB 2.496 40.959 38.487 -0.039 0.000 1.604 25 N HN 0.450 nan 8.380 nan 0.000 0.473 26 T N 0.318 114.842 114.554 -0.050 0.000 3.032 26 T HA 0.186 4.536 4.350 -0.000 0.000 0.312 26 T C -0.764 173.918 174.700 -0.030 0.000 1.078 26 T CA -0.213 61.861 62.100 -0.044 0.000 1.028 26 T CB 1.761 70.600 68.868 -0.049 0.000 1.091 26 T HN 0.506 nan 8.240 nan 0.000 0.457 27 Q N 1.978 121.763 119.800 -0.025 0.000 2.172 27 Q HA 0.308 4.648 4.340 -0.000 0.000 0.217 27 Q C 0.264 176.255 176.000 -0.015 0.000 0.832 27 Q CA -0.183 55.609 55.803 -0.018 0.000 1.010 27 Q CB 0.694 29.422 28.738 -0.016 0.000 1.133 27 Q HN 0.641 nan 8.270 nan 0.000 0.489 28 S N -2.060 113.630 115.700 -0.016 0.000 2.646 28 S HA 0.147 4.617 4.470 -0.000 0.000 0.217 28 S C -0.294 174.298 174.600 -0.012 0.000 0.836 28 S CA -0.611 57.582 58.200 -0.011 0.000 1.094 28 S CB 0.809 64.004 63.200 -0.008 0.000 1.557 28 S HN 0.028 nan 8.310 nan 0.000 0.449 29 T N 0.487 115.032 114.554 -0.015 0.000 2.849 29 T HA 0.507 4.857 4.350 -0.000 0.000 0.284 29 T C 0.822 175.515 174.700 -0.012 0.000 1.004 29 T CA 0.408 62.498 62.100 -0.017 0.000 1.021 29 T CB 1.435 70.291 68.868 -0.021 0.000 1.013 29 T HN 0.887 nan 8.240 nan 0.000 0.527 30 V N 1.242 121.148 119.914 -0.013 0.000 3.451 30 V HA 0.638 4.758 4.120 -0.000 0.000 0.288 30 V C 0.548 176.633 176.094 -0.016 0.000 1.502 30 V CA 1.350 63.644 62.300 -0.011 0.000 1.026 30 V CB -0.117 31.703 31.823 -0.006 0.000 0.840 30 V HN 1.112 nan 8.190 nan 0.000 0.437 31 G N 0.594 109.381 108.800 -0.020 0.000 2.600 31 G HA2 0.403 4.363 3.960 -0.000 0.000 0.103 31 G HA3 0.403 4.363 3.960 -0.000 0.000 0.103 31 G C -0.514 174.371 174.900 -0.025 0.000 1.090 31 G CA -0.121 44.965 45.100 -0.023 0.000 1.090 31 G HN 0.745 nan 8.290 nan 0.000 0.500 32 R N -0.420 120.061 120.500 -0.032 0.000 4.376 32 R HA 0.077 4.417 4.340 -0.000 0.000 0.306 32 R C -2.073 174.203 176.300 -0.039 0.000 0.780 32 R CA -0.578 55.504 56.100 -0.031 0.000 1.194 32 R CB -0.618 29.671 30.300 -0.018 0.000 1.411 32 R HN 0.672 nan 8.270 nan 0.000 0.525 33 L N 5.036 126.226 121.223 -0.055 0.000 2.369 33 L HA 0.323 4.663 4.340 -0.000 0.000 0.279 33 L C 0.120 176.954 176.870 -0.061 0.000 1.108 33 L CA -0.079 54.720 54.840 -0.069 0.000 0.852 33 L CB 0.909 42.906 42.059 -0.103 0.000 1.169 33 L HN 0.710 nan 8.230 nan 0.000 0.452 34 C N 5.841 125.114 119.300 -0.045 0.000 2.145 34 C HA 0.455 4.915 4.460 -0.000 0.000 0.374 34 C C 1.190 176.160 174.990 -0.033 0.000 1.035 34 C CA -0.968 58.031 59.018 -0.032 0.000 1.431 34 C CB -1.527 26.207 27.740 -0.011 0.000 1.789 34 C HN 0.926 nan 8.230 nan 0.000 0.483 35 G N 4.738 113.487 108.800 -0.086 0.000 2.307 35 G HA2 0.367 4.327 3.960 -0.000 0.000 0.271 35 G HA3 0.367 4.327 3.960 -0.000 0.000 0.271 35 G C -0.052 174.772 174.900 -0.125 0.000 1.191 35 G CA 0.539 45.526 45.100 -0.189 0.000 1.024 35 G HN 0.934 nan 8.290 nan 0.000 0.441 36 Y N 0.338 120.684 120.300 0.076 0.000 2.666 36 Y HA -0.212 4.337 4.550 -0.000 0.000 0.469 36 Y C 2.029 177.958 175.900 0.048 0.000 1.405 36 Y CA 1.084 59.232 58.100 0.081 0.000 2.261 36 Y CB -1.495 37.036 38.460 0.119 0.000 1.103 36 Y HN 1.554 nan 8.280 nan 0.000 0.530 37 G N -0.101 108.815 108.800 0.194 0.000 2.613 37 G HA2 0.017 3.977 3.960 -0.000 0.000 0.199 37 G HA3 0.017 3.977 3.960 -0.000 0.000 0.199 37 G C -0.028 174.917 174.900 0.076 0.000 0.991 37 G CA 0.024 45.187 45.100 0.105 0.000 0.756 37 G HN 0.463 nan 8.290 nan 0.000 0.515 38 K N 0.566 121.022 120.400 0.094 0.000 2.477 38 K HA 0.764 5.084 4.320 -0.000 0.000 0.255 38 K C 0.022 176.649 176.600 0.045 0.000 0.952 38 K CA -0.334 55.978 56.287 0.043 0.000 0.826 38 K CB 1.774 34.287 32.500 0.021 0.000 1.331 38 K HN 0.075 nan 8.250 nan 0.000 0.437 39 S N 0.019 115.718 115.700 -0.002 0.000 2.496 39 S HA 0.287 4.757 4.470 -0.000 0.000 0.260 39 S C -0.951 173.656 174.600 0.012 0.000 1.122 39 S CA -0.618 57.588 58.200 0.010 0.000 1.019 39 S CB 0.248 63.445 63.200 -0.005 0.000 1.226 39 S HN 0.648 nan 8.310 nan 0.000 0.502 40 H N 1.514 120.531 119.070 -0.088 0.000 2.727 40 H HA 0.324 4.880 4.556 -0.000 0.000 0.330 40 H C -1.264 174.083 175.328 0.032 0.000 0.986 40 H CA -0.721 55.293 56.048 -0.057 0.000 1.251 40 H CB 0.375 30.137 29.762 0.001 0.000 1.493 40 H HN 0.731 nan 8.280 nan 0.000 0.515 41 H N 2.564 121.452 119.070 -0.303 0.000 2.620 41 H HA 0.213 4.769 4.556 -0.000 0.000 0.313 41 H C 0.987 175.986 175.328 -0.549 0.000 1.075 41 H CA -0.901 54.965 56.048 -0.303 0.000 1.397 41 H CB 0.603 30.279 29.762 -0.144 0.000 1.446 41 H HN 0.743 nan 8.280 nan 0.000 0.493 42 G N 3.500 112.148 108.800 -0.253 0.000 3.022 42 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.246 42 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.246 42 G C 0.051 174.830 174.900 -0.201 0.000 0.859 42 G CA -0.368 44.576 45.100 -0.261 0.000 1.941 42 G HN 0.713 nan 8.290 nan 0.000 0.589 43 E N 1.068 121.027 120.200 -0.402 0.000 2.166 43 E HA 0.033 4.383 4.350 -0.000 0.000 0.279 43 E C 0.021 176.511 176.600 -0.183 0.000 1.095 43 E CA -0.252 55.902 56.400 -0.410 0.000 0.888 43 E CB 0.360 29.481 29.700 -0.966 0.000 1.041 43 E HN 0.458 nan 8.360 nan 0.000 0.414 44 H N 4.103 123.059 119.070 -0.191 0.000 3.001 44 H HA -0.020 4.536 4.556 -0.000 0.000 0.334 44 H C -1.434 173.832 175.328 -0.104 0.000 1.034 44 H CA -1.026 54.950 56.048 -0.121 0.000 1.420 44 H CB 0.741 30.444 29.762 -0.098 0.000 1.405 44 H HN 0.333 nan 8.280 nan 0.000 0.593 45 P HA -0.101 nan 4.420 nan 0.000 0.249 45 P C 1.002 178.297 177.300 -0.008 0.000 1.227 45 P CA 1.053 64.119 63.100 -0.056 0.000 0.753 45 P CB -0.177 31.474 31.700 -0.082 0.000 0.966 46 A N -0.184 122.644 122.820 0.012 0.000 4.730 46 A HA -0.384 3.936 4.320 -0.000 0.000 0.250 46 A C 2.221 179.814 177.584 0.015 0.000 0.620 46 A CA 2.561 54.606 52.037 0.014 0.000 1.064 46 A CB -2.494 16.514 19.000 0.013 0.000 1.046 46 A HN 0.501 nan 8.150 nan 0.000 0.605 47 S N -2.113 113.592 115.700 0.009 0.000 2.387 47 S HA 0.127 4.597 4.470 -0.000 0.000 0.226 47 S C 0.909 175.511 174.600 0.004 0.000 1.026 47 S CA 0.846 59.051 58.200 0.007 0.000 0.972 47 S CB -0.817 62.381 63.200 -0.003 0.000 0.814 47 S HN 1.098 nan 8.310 nan 0.000 0.477 48 C N 1.126 120.428 119.300 0.003 0.000 2.470 48 C HA 0.920 5.380 4.460 -0.000 0.000 0.341 48 C C 1.478 176.485 174.990 0.028 0.000 1.190 48 C CA -0.462 58.563 59.018 0.011 0.000 1.904 48 C CB 1.040 28.781 27.740 0.003 0.000 2.354 48 C HN 0.551 nan 8.230 nan 0.000 0.509 49 A N -0.178 122.661 122.820 0.032 0.000 2.275 49 A HA 0.192 4.512 4.320 -0.000 0.000 0.212 49 A C 0.124 177.735 177.584 0.045 0.000 1.201 49 A CA 0.308 52.365 52.037 0.034 0.000 0.843 49 A CB -0.456 18.561 19.000 0.029 0.000 0.873 49 A HN 0.937 nan 8.150 nan 0.000 0.492 50 D N 0.713 121.145 120.400 0.055 0.000 2.374 50 D HA 0.215 4.855 4.640 -0.000 0.000 0.240 50 D C 0.181 176.540 176.300 0.099 0.000 1.229 50 D CA 0.491 54.533 54.000 0.071 0.000 0.895 50 D CB 0.612 41.453 40.800 0.069 0.000 1.046 50 D HN 0.057 nan 8.370 nan 0.000 0.498 51 T N 2.612 117.224 114.554 0.097 0.000 3.781 51 T HA 0.420 4.770 4.350 -0.000 0.000 0.286 51 T C 0.514 175.306 174.700 0.154 0.000 1.277 51 T CA -0.727 61.451 62.100 0.131 0.000 1.136 51 T CB -0.623 68.273 68.868 0.047 0.000 1.202 51 T HN 0.383 nan 8.240 nan 0.000 0.884 52 A N 3.862 126.784 122.820 0.171 0.000 2.482 52 A HA 0.338 4.658 4.320 -0.000 0.000 0.249 52 A C 0.929 178.534 177.584 0.034 0.000 1.114 52 A CA -0.159 51.912 52.037 0.056 0.000 0.797 52 A CB -0.146 18.789 19.000 -0.109 0.000 1.067 52 A HN 0.686 nan 8.150 nan 0.000 0.514 53 T N 1.797 116.310 114.554 -0.069 0.000 2.738 53 T HA 0.347 4.697 4.350 -0.000 0.000 0.294 53 T C -0.417 174.113 174.700 -0.283 0.000 0.914 53 T CA 0.102 62.115 62.100 -0.144 0.000 1.052 53 T CB 0.027 68.797 68.868 -0.163 0.000 0.897 53 T HN 0.601 nan 8.240 nan 0.000 0.522 54 D N 1.620 121.925 120.400 -0.158 0.000 2.569 54 D HA 0.289 4.929 4.640 -0.000 0.000 0.266 54 D C 0.458 176.667 176.300 -0.152 0.000 1.164 54 D CA -1.005 52.911 54.000 -0.140 0.000 1.071 54 D CB 0.807 41.629 40.800 0.036 0.000 1.183 54 D HN 0.170 nan 8.370 nan 0.000 0.613 55 K N -0.403 119.929 120.400 -0.113 0.000 3.222 55 K HA -0.127 4.193 4.320 -0.000 0.000 0.255 55 K C -0.197 176.342 176.600 -0.102 0.000 0.837 55 K CA 0.259 56.489 56.287 -0.095 0.000 0.608 55 K CB -2.424 30.039 32.500 -0.062 0.000 1.474 55 K HN 0.247 nan 8.250 nan 0.000 0.476 56 V N -0.691 119.138 119.914 -0.143 0.000 2.485 56 V HA -0.011 4.109 4.120 -0.000 0.000 0.287 56 V C 2.072 178.117 176.094 -0.082 0.000 1.022 56 V CA -0.406 61.826 62.300 -0.114 0.000 1.067 56 V CB 0.544 32.280 31.823 -0.145 0.000 0.967 56 V HN 0.179 nan 8.190 nan 0.000 0.479 57 L N 5.717 126.904 121.223 -0.060 0.000 1.932 57 L HA -0.091 4.249 4.340 -0.000 0.000 0.217 57 L C 2.613 179.456 176.870 -0.046 0.000 1.077 57 L CA 2.631 57.438 54.840 -0.055 0.000 0.765 57 L CB -0.808 41.227 42.059 -0.041 0.000 0.888 57 L HN 0.821 nan 8.230 nan 0.000 0.433 58 A N -0.947 121.863 122.820 -0.017 0.000 2.067 58 A HA -0.386 3.934 4.320 -0.000 0.000 0.226 58 A C 2.200 179.820 177.584 0.060 0.000 1.246 58 A CA 2.778 54.827 52.037 0.021 0.000 0.689 58 A CB -1.302 17.725 19.000 0.046 0.000 0.826 58 A HN 0.706 nan 8.150 nan 0.000 0.497 59 A N -1.808 121.053 122.820 0.069 0.000 2.140 59 A HA 0.254 4.574 4.320 -0.000 0.000 0.209 59 A C 1.273 178.845 177.584 -0.020 0.000 1.181 59 A CA 0.605 52.755 52.037 0.188 0.000 0.824 59 A CB 0.063 19.280 19.000 0.362 0.000 0.879 59 A HN 0.499 nan 8.150 nan 0.000 0.480 60 E N 0.968 121.110 120.200 -0.097 0.000 2.452 60 E HA 0.111 4.461 4.350 -0.000 0.000 0.293 60 E C 0.317 176.740 176.600 -0.294 0.000 1.535 60 E CA -0.257 56.026 56.400 -0.194 0.000 1.816 60 E CB -0.144 29.469 29.700 -0.144 0.000 1.494 60 E HN 0.675 nan 8.360 nan 0.000 0.464 61 R N -1.293 118.949 120.500 -0.429 0.000 3.150 61 R HA 0.371 4.710 4.340 -0.000 0.000 0.236 61 R C -1.010 174.904 176.300 -0.642 0.000 1.469 61 R CA -0.825 54.990 56.100 -0.475 0.000 1.045 61 R CB 0.605 30.688 30.300 -0.360 0.000 1.481 61 R HN -0.081 nan 8.270 nan 0.000 0.506 62 Y N 0.785 120.863 120.300 -0.371 0.000 2.417 62 Y HA 0.349 4.899 4.550 -0.000 0.000 0.336 62 Y C -0.947 174.821 175.900 -0.220 0.000 0.961 62 Y CA -0.814 57.124 58.100 -0.270 0.000 1.215 62 Y CB 0.717 39.096 38.460 -0.134 0.000 1.120 62 Y HN 0.342 nan 8.280 nan 0.000 0.499 63 Y N 1.634 122.010 120.300 0.127 0.000 2.335 63 Y HA 0.398 4.948 4.550 -0.000 0.000 0.331 63 Y C 0.615 176.546 175.900 0.053 0.000 1.094 63 Y CA -0.825 57.312 58.100 0.062 0.000 1.253 63 Y CB 0.931 39.405 38.460 0.022 0.000 1.203 63 Y HN 0.374 nan 8.280 nan 0.000 0.508 64 T N 5.508 120.169 114.554 0.178 0.000 2.841 64 T HA 0.798 5.148 4.350 -0.000 0.000 0.283 64 T C -0.659 174.068 174.700 0.045 0.000 1.000 64 T CA -0.575 61.568 62.100 0.073 0.000 0.977 64 T CB 1.032 69.918 68.868 0.029 0.000 0.979 64 T HN 0.518 nan 8.240 nan 0.000 0.446 65 I N -1.277 119.300 120.570 0.012 0.000 3.149 65 I HA 0.624 4.794 4.170 -0.000 0.000 0.310 65 I C -1.663 174.438 176.117 -0.027 0.000 1.343 65 I CA -1.188 60.109 61.300 -0.006 0.000 0.955 65 I CB 2.017 40.010 38.000 -0.012 0.000 1.309 65 I HN 0.400 nan 8.210 nan 0.000 0.478 66 D N 2.970 123.352 120.400 -0.031 0.000 2.198 66 D HA 0.433 5.073 4.640 -0.000 0.000 0.245 66 D C 0.203 176.463 176.300 -0.068 0.000 1.079 66 D CA -0.461 53.514 54.000 -0.042 0.000 0.854 66 D CB 2.586 43.370 40.800 -0.027 0.000 1.148 66 D HN 0.565 nan 8.370 nan 0.000 0.456 67 L N 1.243 122.409 121.223 -0.096 0.000 2.121 67 L HA 0.368 4.708 4.340 -0.000 0.000 0.200 67 L C 1.173 177.931 176.870 -0.186 0.000 1.132 67 L CA 1.104 55.853 54.840 -0.153 0.000 0.782 67 L CB -0.454 41.491 42.059 -0.189 0.000 0.940 67 L HN 0.708 nan 8.230 nan 0.000 0.458 68 A N -2.123 120.579 122.820 -0.197 0.000 2.534 68 A HA 0.718 5.038 4.320 -0.000 0.000 0.300 68 A C -1.165 176.425 177.584 0.010 0.000 1.223 68 A CA -0.427 51.504 52.037 -0.178 0.000 0.666 68 A CB 0.699 19.407 19.000 -0.487 0.000 1.316 68 A HN -0.058 nan 8.150 nan 0.000 0.468 69 S N -0.009 115.776 115.700 0.143 0.000 2.437 69 S HA 0.497 4.967 4.470 -0.000 0.000 0.305 69 S C -1.353 173.607 174.600 0.600 0.000 1.109 69 S CA -0.144 58.234 58.200 0.297 0.000 1.099 69 S CB 0.593 63.932 63.200 0.232 0.000 1.004 69 S HN 0.553 nan 8.310 nan 0.000 0.475 70 W N 4.400 125.894 121.300 0.323 0.000 2.390 70 W HA 0.602 5.262 4.660 -0.000 0.000 0.312 70 W C -0.359 176.255 176.519 0.158 0.000 1.123 70 W CA -0.832 56.697 57.345 0.306 0.000 1.202 70 W CB 0.663 30.262 29.460 0.231 0.000 1.251 70 W HN 0.648 nan 8.180 nan 0.000 0.511 71 T N 1.295 115.948 114.554 0.164 0.000 3.097 71 T HA 0.104 4.454 4.350 -0.000 0.000 0.332 71 T C 0.591 175.209 174.700 -0.138 0.000 1.269 71 T CA -0.031 62.040 62.100 -0.049 0.000 1.076 71 T CB 1.282 70.196 68.868 0.076 0.000 1.209 71 T HN 0.496 nan 8.240 nan 0.000 0.474 72 T N 1.885 116.325 114.554 -0.191 0.000 3.075 72 T HA -0.340 4.010 4.350 -0.000 0.000 0.247 72 T C 1.980 176.598 174.700 -0.138 0.000 1.003 72 T CA 3.707 65.692 62.100 -0.192 0.000 1.182 72 T CB -0.943 67.803 68.868 -0.203 0.000 0.800 72 T HN 1.156 nan 8.240 nan 0.000 0.510 73 S N 0.188 115.829 115.700 -0.099 0.000 2.368 73 S HA -0.014 4.456 4.470 -0.000 0.000 0.224 73 S C 0.986 175.535 174.600 -0.085 0.000 1.029 73 S CA 0.427 58.582 58.200 -0.075 0.000 0.988 73 S CB -0.407 62.766 63.200 -0.046 0.000 0.838 73 S HN 0.788 nan 8.310 nan 0.000 0.462 74 Q N 1.604 121.333 119.800 -0.118 0.000 2.364 74 Q HA 0.389 4.729 4.340 -0.000 0.000 0.267 74 Q C -0.354 175.590 176.000 -0.094 0.000 0.999 74 Q CA 0.211 55.910 55.803 -0.172 0.000 0.886 74 Q CB 0.609 29.128 28.738 -0.365 0.000 1.243 74 Q HN 0.501 nan 8.270 nan 0.000 0.415 75 E N 0.349 120.495 120.200 -0.089 0.000 2.283 75 E HA 0.468 4.818 4.350 -0.000 0.000 0.271 75 E C -0.785 175.793 176.600 -0.037 0.000 1.031 75 E CA -0.619 55.762 56.400 -0.032 0.000 0.868 75 E CB 1.065 30.769 29.700 0.007 0.000 1.094 75 E HN 0.674 nan 8.360 nan 0.000 0.401 76 A N 1.951 124.756 122.820 -0.025 0.000 2.483 76 A HA 0.122 4.442 4.320 -0.000 0.000 0.238 76 A C -0.189 177.421 177.584 0.043 0.000 1.070 76 A CA 0.110 52.074 52.037 -0.122 0.000 0.770 76 A CB -0.317 18.553 19.000 -0.216 0.000 1.008 76 A HN 0.784 nan 8.150 nan 0.000 0.497 77 F N 0.076 120.026 119.950 -0.001 0.000 2.935 77 F HA -0.216 4.311 4.527 -0.000 0.000 0.317 77 F C 1.174 177.159 175.800 0.308 0.000 0.699 77 F CA 1.045 59.131 58.000 0.143 0.000 1.127 77 F CB -2.162 36.953 39.000 0.191 0.000 1.491 77 F HN 0.424 nan 8.300 nan 0.000 0.337 78 S N 0.723 116.555 115.700 0.221 0.000 2.549 78 S HA 0.265 4.735 4.470 -0.000 0.000 0.286 78 S C 0.216 175.007 174.600 0.318 0.000 1.314 78 S CA -0.010 58.282 58.200 0.153 0.000 1.062 78 S CB 0.292 63.460 63.200 -0.054 0.000 0.865 78 S HN 0.489 nan 8.310 nan 0.000 0.498 79 H N 0.630 119.956 119.070 0.427 0.000 2.855 79 H HA 0.751 5.307 4.556 -0.000 0.000 0.363 79 H C -1.285 174.263 175.328 0.366 0.000 1.185 79 H CA -1.171 55.134 56.048 0.428 0.000 1.174 79 H CB 1.330 31.358 29.762 0.444 0.000 1.857 79 H HN 0.485 nan 8.280 nan 0.000 0.565 80 I N 1.868 122.605 120.570 0.279 0.000 2.534 80 I HA 0.240 4.410 4.170 -0.000 0.000 0.286 80 I C -0.904 175.182 176.117 -0.051 0.000 1.094 80 I CA -0.485 60.791 61.300 -0.041 0.000 1.055 80 I CB 1.273 39.004 38.000 -0.448 0.000 1.225 80 I HN 0.652 nan 8.210 nan 0.000 0.435 81 R N 6.660 127.158 120.500 -0.004 0.000 2.532 81 R HA 0.712 5.052 4.340 -0.000 0.000 0.295 81 R C -1.148 175.109 176.300 -0.071 0.000 0.968 81 R CA -0.862 55.223 56.100 -0.024 0.000 0.916 81 R CB 2.074 32.440 30.300 0.110 0.000 1.124 81 R HN 0.528 nan 8.270 nan 0.000 0.463 82 I N 3.208 123.713 120.570 -0.108 0.000 2.595 82 I HA 0.251 4.421 4.170 -0.000 0.000 0.275 82 I C -2.365 173.686 176.117 -0.109 0.000 1.092 82 I CA -2.495 58.736 61.300 -0.116 0.000 1.145 82 I CB 2.040 39.944 38.000 -0.160 0.000 1.276 82 I HN 0.476 nan 8.210 nan 0.000 0.497 83 P HA 0.217 nan 4.420 nan 0.000 0.271 83 P C -0.967 176.283 177.300 -0.083 0.000 1.216 83 P CA 0.058 63.149 63.100 -0.015 0.000 0.771 83 P CB 0.649 32.393 31.700 0.075 0.000 0.864 84 L N 5.811 126.929 121.223 -0.176 0.000 2.334 84 L HA 0.427 4.767 4.340 -0.000 0.000 0.276 84 L C -1.384 175.501 176.870 0.025 0.000 1.014 84 L CA -2.193 52.388 54.840 -0.432 0.000 0.815 84 L CB 2.051 43.273 42.059 -1.395 0.000 1.268 84 L HN 0.172 nan 8.230 nan 0.000 0.428 85 P HA -0.134 nan 4.420 nan 0.000 0.217 85 P C 1.078 178.400 177.300 0.037 0.000 1.154 85 P CA 1.201 64.416 63.100 0.191 0.000 0.841 85 P CB -0.056 31.791 31.700 0.244 0.000 0.788 86 H N -0.827 118.253 119.070 0.017 0.000 2.522 86 H HA -0.094 4.462 4.556 -0.000 0.000 0.295 86 H C 1.533 176.847 175.328 -0.023 0.000 1.091 86 H CA 0.642 56.683 56.048 -0.012 0.000 1.160 86 H CB -0.395 29.428 29.762 0.102 0.000 1.331 86 H HN 0.090 nan 8.280 nan 0.000 0.585 87 V N -0.263 119.663 119.914 0.019 0.000 3.455 87 V HA -0.009 4.111 4.120 -0.000 0.000 0.250 87 V C 1.656 177.716 176.094 -0.056 0.000 1.230 87 V CA 0.253 62.542 62.300 -0.019 0.000 1.105 87 V CB 0.208 32.003 31.823 -0.047 0.000 0.850 87 V HN 0.217 nan 8.190 nan 0.000 0.461 88 L N 0.976 122.172 121.223 -0.046 0.000 2.599 88 L HA 0.239 4.579 4.340 -0.000 0.000 0.230 88 L C 2.651 179.503 176.870 -0.031 0.000 1.141 88 L CA 1.236 56.069 54.840 -0.012 0.000 0.877 88 L CB -1.157 40.994 42.059 0.153 0.000 1.009 88 L HN 0.500 nan 8.230 nan 0.000 0.447 89 A N 0.392 123.129 122.820 -0.138 0.000 2.054 89 A HA -0.023 4.297 4.320 -0.000 0.000 0.223 89 A C 1.242 178.649 177.584 -0.296 0.000 1.169 89 A CA 1.645 53.475 52.037 -0.344 0.000 0.655 89 A CB -0.386 18.441 19.000 -0.289 0.000 0.812 89 A HN 0.486 nan 8.150 nan 0.000 0.462 90 G N -3.540 105.153 108.800 -0.178 0.000 2.433 90 G HA2 0.506 4.466 3.960 -0.000 0.000 0.306 90 G HA3 0.506 4.466 3.960 -0.000 0.000 0.306 90 G C -0.265 174.580 174.900 -0.093 0.000 1.627 90 G CA 0.628 45.648 45.100 -0.133 0.000 0.893 90 G HN 0.448 nan 8.290 nan 0.000 0.648 91 E N 0.130 120.282 120.200 -0.081 0.000 3.972 91 E HA -0.219 4.130 4.350 -0.000 0.000 0.180 91 E C 1.084 177.635 176.600 -0.082 0.000 1.132 91 E CA 1.958 58.322 56.400 -0.059 0.000 2.479 91 E CB -1.285 28.391 29.700 -0.040 0.000 1.716 91 E HN 0.517 nan 8.360 nan 0.000 0.480 92 D N -0.436 119.907 120.400 -0.095 0.000 2.378 92 D HA 0.179 4.819 4.640 -0.000 0.000 0.227 92 D C 1.151 177.302 176.300 -0.248 0.000 1.012 92 D CA 1.272 55.203 54.000 -0.115 0.000 0.905 92 D CB -0.093 40.657 40.800 -0.084 0.000 0.895 92 D HN 0.330 nan 8.370 nan 0.000 0.532 93 G N -1.196 107.420 108.800 -0.307 0.000 3.690 93 G HA2 0.454 4.414 3.960 -0.000 0.000 0.283 93 G HA3 0.454 4.414 3.960 -0.000 0.000 0.283 93 G C 0.988 175.503 174.900 -0.641 0.000 1.057 93 G CA 0.160 44.914 45.100 -0.576 0.000 0.821 93 G HN 0.406 nan 8.290 nan 0.000 0.526 94 G N -0.021 108.560 108.800 -0.365 0.000 2.596 94 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.295 94 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.295 94 G C 1.121 176.071 174.900 0.082 0.000 1.240 94 G CA 0.431 45.528 45.100 -0.005 0.000 0.985 94 G HN 0.625 nan 8.290 nan 0.000 0.555 95 V N 0.890 120.931 119.914 0.212 0.000 3.129 95 V HA 0.145 4.264 4.120 -0.000 0.000 0.259 95 V C 2.191 178.431 176.094 0.243 0.000 1.116 95 V CA 2.140 64.550 62.300 0.183 0.000 1.127 95 V CB -0.478 31.448 31.823 0.171 0.000 0.742 95 V HN 0.574 nan 8.190 nan 0.000 0.474 96 F N 2.169 122.236 119.950 0.196 0.000 2.075 96 F HA -0.021 4.506 4.527 -0.000 0.000 0.297 96 F C 2.188 178.031 175.800 0.073 0.000 1.113 96 F CA 1.958 60.102 58.000 0.240 0.000 1.218 96 F CB -0.939 38.267 39.000 0.342 0.000 0.984 96 F HN 0.152 nan 8.300 nan 0.000 0.472 97 G N -0.137 108.587 108.800 -0.125 0.000 2.446 97 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 97 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 97 G C 1.809 176.535 174.900 -0.291 0.000 1.168 97 G CA 1.080 45.965 45.100 -0.358 0.000 0.771 97 G HN 0.682 nan 8.290 nan 0.000 0.551 98 A N 0.069 122.825 122.820 -0.107 0.000 1.841 98 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 98 A C 2.529 180.118 177.584 0.009 0.000 1.199 98 A CA 2.741 54.759 52.037 -0.032 0.000 0.621 98 A CB -1.363 17.651 19.000 0.024 0.000 0.835 98 A HN 0.377 nan 8.150 nan 0.000 0.445 99 T N -1.068 113.543 114.554 0.096 0.000 2.929 99 T HA -0.102 4.248 4.350 -0.000 0.000 0.271 99 T C 1.706 176.561 174.700 0.258 0.000 1.085 99 T CA 1.469 63.747 62.100 0.297 0.000 1.125 99 T CB -0.484 68.645 68.868 0.435 0.000 0.874 99 T HN 0.257 nan 8.240 nan 0.000 0.494 100 L N 1.720 122.814 121.223 -0.215 0.000 2.056 100 L HA 0.116 4.456 4.340 -0.000 0.000 0.207 100 L C 2.148 178.866 176.870 -0.254 0.000 1.078 100 L CA 1.796 56.213 54.840 -0.704 0.000 0.749 100 L CB -0.386 40.949 42.059 -1.206 0.000 0.901 100 L HN 0.307 nan 8.230 nan 0.000 0.433 101 R N -1.612 118.860 120.500 -0.047 0.000 2.427 101 R HA 0.219 4.559 4.340 -0.000 0.000 0.262 101 R C 1.615 178.047 176.300 0.220 0.000 0.943 101 R CA 0.022 56.387 56.100 0.441 0.000 1.081 101 R CB -0.093 30.465 30.300 0.429 0.000 1.166 101 R HN 0.176 nan 8.270 nan 0.000 0.534 102 R N -0.004 120.567 120.500 0.118 0.000 2.365 102 R HA 0.178 4.518 4.340 -0.000 0.000 0.223 102 R C -0.483 175.722 176.300 -0.158 0.000 0.899 102 R CA 0.196 56.280 56.100 -0.028 0.000 1.059 102 R CB 0.436 30.699 30.300 -0.062 0.000 1.086 102 R HN 0.265 nan 8.270 nan 0.000 0.522 103 H N -1.885 117.268 119.070 0.139 0.000 2.572 103 H HA 0.078 4.634 4.556 -0.000 0.000 0.359 103 H C -0.297 175.161 175.328 0.217 0.000 1.134 103 H CA -0.678 55.464 56.048 0.157 0.000 1.187 103 H CB 1.460 31.308 29.762 0.142 0.000 1.597 103 H HN -0.133 nan 8.280 nan 0.000 0.524 104 Y N 2.367 122.748 120.300 0.136 0.000 2.184 104 Y HA 0.110 4.660 4.550 -0.000 0.000 0.290 104 Y C -0.402 175.525 175.900 0.046 0.000 1.129 104 Y CA 1.281 59.388 58.100 0.010 0.000 1.144 104 Y CB 0.078 38.540 38.460 0.002 0.000 0.995 104 Y HN 0.415 nan 8.280 nan 0.000 0.513 105 L N -0.597 120.717 121.223 0.153 0.000 2.370 105 L HA 0.486 4.825 4.340 -0.000 0.000 0.266 105 L C -0.759 176.101 176.870 -0.017 0.000 1.002 105 L CA -0.629 54.207 54.840 -0.006 0.000 0.818 105 L CB 2.300 44.238 42.059 -0.201 0.000 1.325 105 L HN -0.027 nan 8.230 nan 0.000 0.418 106 C N 1.838 121.126 119.300 -0.021 0.000 3.080 106 C HA 0.797 5.257 4.460 -0.000 0.000 0.307 106 C C -1.338 173.633 174.990 -0.031 0.000 1.311 106 C CA -0.640 58.315 59.018 -0.105 0.000 1.533 106 C CB 1.931 29.524 27.740 -0.245 0.000 1.970 106 C HN 0.957 nan 8.230 nan 0.000 0.467 107 K N 2.852 123.207 120.400 -0.074 0.000 2.651 107 K HA 0.548 4.868 4.320 -0.000 0.000 0.259 107 K C -1.305 175.170 176.600 -0.208 0.000 1.017 107 K CA 0.072 56.212 56.287 -0.245 0.000 0.897 107 K CB 1.657 33.861 32.500 -0.492 0.000 1.262 107 K HN 0.890 nan 8.250 nan 0.000 0.460 108 T N 1.337 115.714 114.554 -0.294 0.000 2.754 108 T HA 0.796 5.146 4.350 -0.000 0.000 0.296 108 T C -1.223 173.018 174.700 -0.765 0.000 1.205 108 T CA -0.387 61.357 62.100 -0.593 0.000 1.009 108 T CB 1.643 70.183 68.868 -0.546 0.000 1.368 108 T HN 0.691 nan 8.240 nan 0.000 0.509 109 G N 0.050 108.313 108.800 -0.895 0.000 2.612 109 G HA2 0.638 4.598 3.960 -0.000 0.000 0.298 109 G HA3 0.638 4.598 3.960 -0.000 0.000 0.298 109 G C -2.086 172.342 174.900 -0.788 0.000 1.336 109 G CA -0.789 43.896 45.100 -0.691 0.000 0.953 109 G HN 0.613 nan 8.290 nan 0.000 0.482 110 W N -0.019 121.103 121.300 -0.297 0.000 2.666 110 W HA 0.723 5.383 4.660 -0.000 0.000 0.334 110 W C 0.344 176.729 176.519 -0.223 0.000 1.051 110 W CA -0.972 56.216 57.345 -0.261 0.000 1.224 110 W CB 2.090 31.371 29.460 -0.298 0.000 1.405 110 W HN 0.222 nan 8.180 nan 0.000 0.513 111 R N 2.111 122.647 120.500 0.059 0.000 2.320 111 R HA 0.588 4.928 4.340 -0.000 0.000 0.319 111 R C -1.323 175.064 176.300 0.146 0.000 0.969 111 R CA -0.463 55.665 56.100 0.047 0.000 0.857 111 R CB 1.185 31.478 30.300 -0.012 0.000 1.160 111 R HN 0.398 nan 8.270 nan 0.000 0.491 112 V N 3.087 123.052 119.914 0.084 0.000 2.667 112 V HA 0.411 4.531 4.120 -0.000 0.000 0.308 112 V C -0.265 175.835 176.094 0.011 0.000 1.048 112 V CA -0.724 61.609 62.300 0.055 0.000 0.928 112 V CB 1.984 33.788 31.823 -0.031 0.000 1.004 112 V HN 0.645 nan 8.190 nan 0.000 0.444 113 Q N 2.187 121.966 119.800 -0.035 0.000 2.295 113 Q HA 0.494 4.834 4.340 -0.000 0.000 0.259 113 Q C -1.524 174.417 176.000 -0.099 0.000 0.966 113 Q CA -0.293 55.451 55.803 -0.098 0.000 0.763 113 Q CB 2.329 30.943 28.738 -0.208 0.000 1.283 113 Q HN 0.753 nan 8.270 nan 0.000 0.445 114 V N 2.422 122.284 119.914 -0.086 0.000 2.435 114 V HA 0.627 4.747 4.120 -0.000 0.000 0.290 114 V C -1.238 174.816 176.094 -0.067 0.000 1.030 114 V CA -0.215 62.036 62.300 -0.082 0.000 0.881 114 V CB 1.776 33.542 31.823 -0.093 0.000 0.983 114 V HN 0.736 nan 8.190 nan 0.000 0.445 115 Q N 4.796 124.562 119.800 -0.056 0.000 2.365 115 Q HA 0.758 5.098 4.340 -0.000 0.000 0.269 115 Q C -1.041 174.956 176.000 -0.005 0.000 1.061 115 Q CA -0.435 55.347 55.803 -0.036 0.000 0.816 115 Q CB 2.220 30.928 28.738 -0.049 0.000 1.325 115 Q HN 0.938 nan 8.270 nan 0.000 0.446 116 C N 3.709 123.021 119.300 0.020 0.000 3.140 116 C HA 0.373 4.833 4.460 -0.000 0.000 0.374 116 C C -1.587 173.442 174.990 0.065 0.000 1.055 116 C CA -0.687 58.373 59.018 0.071 0.000 1.315 116 C CB -0.196 27.621 27.740 0.128 0.000 1.732 116 C HN 0.978 nan 8.230 nan 0.000 0.532 117 N N 4.025 122.745 118.700 0.032 0.000 2.473 117 N HA 0.729 5.469 4.740 -0.000 0.000 0.291 117 N C 0.056 175.548 175.510 -0.031 0.000 1.083 117 N CA 0.063 53.113 53.050 0.001 0.000 0.951 117 N CB 2.327 40.803 38.487 -0.018 0.000 1.164 117 N HN 0.726 nan 8.380 nan 0.000 0.480 118 A N 1.811 124.583 122.820 -0.079 0.000 2.751 118 A HA 0.741 5.061 4.320 -0.000 0.000 0.201 118 A C -0.338 177.047 177.584 -0.331 0.000 1.619 118 A CA 0.416 52.308 52.037 -0.241 0.000 1.607 118 A CB -0.159 18.717 19.000 -0.206 0.000 1.580 118 A HN 1.200 nan 8.150 nan 0.000 0.499 119 S N -1.709 113.787 115.700 -0.340 0.000 2.675 119 S HA 0.195 4.665 4.470 -0.000 0.000 0.297 119 S C -0.479 174.163 174.600 0.069 0.000 1.035 119 S CA -0.047 58.063 58.200 -0.149 0.000 0.852 119 S CB 0.274 63.357 63.200 -0.195 0.000 1.051 119 S HN 0.470 nan 8.310 nan 0.000 0.451 120 Q N 0.646 120.534 119.800 0.147 0.000 2.561 120 Q HA 0.028 4.368 4.340 -0.000 0.000 0.217 120 Q C -0.218 175.862 176.000 0.133 0.000 0.980 120 Q CA 1.143 57.024 55.803 0.130 0.000 0.927 120 Q CB -0.407 28.398 28.738 0.112 0.000 0.980 120 Q HN 0.721 nan 8.270 nan 0.000 0.525 121 F N -0.473 119.557 119.950 0.133 0.000 2.750 121 F HA 0.197 4.724 4.527 -0.000 0.000 0.297 121 F C -0.199 175.708 175.800 0.179 0.000 1.138 121 F CA -0.255 57.823 58.000 0.130 0.000 1.346 121 F CB 0.391 39.455 39.000 0.107 0.000 0.965 121 F HN -0.036 nan 8.300 nan 0.000 0.514 122 H N -0.248 118.878 119.070 0.093 0.000 2.538 122 H HA 0.755 5.311 4.556 -0.000 0.000 0.353 122 H C -0.511 174.819 175.328 0.002 0.000 1.109 122 H CA -1.098 54.972 56.048 0.037 0.000 1.192 122 H CB 1.600 31.368 29.762 0.011 0.000 1.555 122 H HN 0.049 nan 8.280 nan 0.000 0.518 123 A N 1.852 124.704 122.820 0.053 0.000 2.355 123 A HA 0.899 5.219 4.320 -0.000 0.000 0.324 123 A C -0.042 177.544 177.584 0.003 0.000 1.117 123 A CA -0.041 52.011 52.037 0.024 0.000 0.785 123 A CB 1.173 20.166 19.000 -0.011 0.000 1.254 123 A HN 1.003 nan 8.150 nan 0.000 0.453 124 G N -0.879 107.961 108.800 0.067 0.000 2.350 124 G HA2 0.542 4.502 3.960 -0.000 0.000 0.304 124 G HA3 0.542 4.502 3.960 -0.000 0.000 0.304 124 G C -0.996 174.063 174.900 0.266 0.000 1.421 124 G CA 0.220 45.419 45.100 0.165 0.000 0.934 124 G HN 1.814 nan 8.290 nan 0.000 0.632 125 S N -0.509 115.402 115.700 0.352 0.000 2.652 125 S HA 0.596 5.066 4.470 -0.000 0.000 0.273 125 S C -0.994 173.621 174.600 0.025 0.000 1.172 125 S CA -0.579 57.723 58.200 0.170 0.000 1.009 125 S CB 0.804 64.044 63.200 0.066 0.000 1.094 125 S HN 0.844 nan 8.310 nan 0.000 0.471 126 L N 4.732 125.899 121.223 -0.094 0.000 2.272 126 L HA 0.600 4.940 4.340 -0.000 0.000 0.289 126 L C -0.692 176.074 176.870 -0.173 0.000 1.032 126 L CA -0.901 53.752 54.840 -0.312 0.000 0.810 126 L CB 1.421 43.237 42.059 -0.404 0.000 1.205 126 L HN 0.674 nan 8.230 nan 0.000 0.422 127 L N 5.988 127.096 121.223 -0.191 0.000 2.264 127 L HA 0.483 4.823 4.340 -0.000 0.000 0.289 127 L C -0.845 175.957 176.870 -0.115 0.000 1.044 127 L CA -0.033 54.742 54.840 -0.109 0.000 0.807 127 L CB 1.509 43.487 42.059 -0.135 0.000 1.192 127 L HN 0.256 nan 8.230 nan 0.000 0.425 128 V N 6.980 126.872 119.914 -0.037 0.000 2.444 128 V HA 0.602 4.722 4.120 -0.000 0.000 0.294 128 V C -0.708 175.416 176.094 0.050 0.000 1.022 128 V CA -0.388 61.856 62.300 -0.094 0.000 0.850 128 V CB 1.090 32.860 31.823 -0.088 0.000 0.992 128 V HN 0.676 nan 8.190 nan 0.000 0.426 129 F N 3.255 123.123 119.950 -0.136 0.000 2.615 129 F HA 0.720 5.247 4.527 -0.000 0.000 0.312 129 F C -1.200 174.495 175.800 -0.175 0.000 1.119 129 F CA -1.262 56.683 58.000 -0.092 0.000 0.979 129 F CB 1.648 40.627 39.000 -0.035 0.000 1.266 129 F HN 0.269 nan 8.300 nan 0.000 0.444 130 M N 3.645 123.322 119.600 0.129 0.000 2.113 130 M HA 0.685 5.165 4.480 -0.000 0.000 0.352 130 M C -0.620 175.876 176.300 0.326 0.000 1.170 130 M CA -0.514 54.844 55.300 0.096 0.000 1.053 130 M CB 1.442 34.070 32.600 0.047 0.000 1.601 130 M HN 0.981 nan 8.290 nan 0.000 0.459 131 A N 6.655 129.534 122.820 0.098 0.000 2.343 131 A HA 0.794 5.114 4.320 -0.000 0.000 0.308 131 A C -2.494 175.136 177.584 0.075 0.000 1.092 131 A CA -1.422 50.611 52.037 -0.005 0.000 0.751 131 A CB 1.192 19.524 19.000 -1.113 0.000 1.203 131 A HN 0.436 nan 8.150 nan 0.000 0.452 132 P HA -0.070 nan 4.420 nan 0.000 0.214 132 P C -0.072 177.196 177.300 -0.053 0.000 1.206 132 P CA 0.468 63.246 63.100 -0.537 0.000 0.715 132 P CB -0.088 31.037 31.700 -0.959 0.000 0.633 133 E N -0.813 119.386 120.200 -0.002 0.000 2.491 133 E HA 0.144 4.494 4.350 -0.000 0.000 0.250 133 E C -0.161 176.611 176.600 0.288 0.000 1.061 133 E CA 0.567 57.052 56.400 0.143 0.000 0.942 133 E CB -0.691 29.076 29.700 0.111 0.000 0.957 133 E HN 0.160 nan 8.360 nan 0.000 0.480 134 F N 3.048 123.031 119.950 0.055 0.000 3.585 134 F HA 0.537 5.064 4.527 -0.000 0.000 0.307 134 F C -1.718 174.161 175.800 0.132 0.000 1.405 134 F CA -0.749 57.293 58.000 0.069 0.000 0.986 134 F CB 0.921 39.937 39.000 0.026 0.000 1.695 134 F HN 0.286 nan 8.300 nan 0.000 0.470 135 Y N 0.656 120.463 120.300 -0.823 0.000 2.534 135 Y HA 0.588 5.138 4.550 -0.000 0.000 0.345 135 Y C -0.329 175.426 175.900 -0.241 0.000 1.031 135 Y CA -0.553 57.250 58.100 -0.495 0.000 1.022 135 Y CB 1.879 39.977 38.460 -0.603 0.000 1.292 135 Y HN 0.625 nan 8.280 nan 0.000 0.459 136 T N 1.032 115.176 114.554 -0.684 0.000 2.512 136 T HA 0.679 5.029 4.350 -0.000 0.000 0.211 136 T C 0.222 174.255 174.700 -1.113 0.000 0.767 136 T CA 0.263 62.005 62.100 -0.597 0.000 1.287 136 T CB 1.022 69.713 68.868 -0.296 0.000 1.656 136 T HN 1.121 nan 8.240 nan 0.000 0.479 137 G N 0.820 109.241 108.800 -0.632 0.000 2.882 137 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.198 137 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.198 137 G C 0.199 174.958 174.900 -0.235 0.000 1.977 137 G CA 0.714 45.514 45.100 -0.500 0.000 1.541 137 G HN 0.890 nan 8.290 nan 0.000 0.567 138 K N 0.935 121.235 120.400 -0.166 0.000 3.218 138 K HA 0.054 4.374 4.320 -0.000 0.000 0.276 138 K C 0.230 176.827 176.600 -0.005 0.000 1.173 138 K CA 1.492 57.751 56.287 -0.047 0.000 0.812 138 K CB -1.625 30.847 32.500 -0.047 0.000 1.275 138 K HN 2.446 nan 8.250 nan 0.000 0.504 139 G N -0.980 107.839 108.800 0.032 0.000 2.325 139 G HA2 0.217 4.177 3.960 -0.000 0.000 0.297 139 G HA3 0.217 4.177 3.960 -0.000 0.000 0.297 139 G C -1.101 173.871 174.900 0.121 0.000 1.448 139 G CA -0.367 44.772 45.100 0.064 0.000 0.838 139 G HN -0.014 nan 8.290 nan 0.000 0.579 140 T N 2.227 116.849 114.554 0.112 0.000 2.832 140 T HA 0.401 4.751 4.350 -0.000 0.000 0.313 140 T C 0.577 175.309 174.700 0.055 0.000 1.035 140 T CA -0.453 61.708 62.100 0.102 0.000 0.950 140 T CB 0.968 69.865 68.868 0.048 0.000 0.984 140 T HN 0.467 nan 8.240 nan 0.000 0.486 141 K N 1.592 122.036 120.400 0.073 0.000 2.234 141 K HA 0.154 4.474 4.320 -0.000 0.000 0.251 141 K C 0.640 177.239 176.600 -0.002 0.000 1.011 141 K CA -0.106 56.207 56.287 0.043 0.000 0.889 141 K CB 0.479 33.025 32.500 0.077 0.000 1.011 141 K HN 0.377 nan 8.250 nan 0.000 0.505 142 T N 0.368 114.925 114.554 0.005 0.000 2.727 142 T HA 0.243 4.593 4.350 -0.000 0.000 0.298 142 T C 0.999 175.693 174.700 -0.010 0.000 0.942 142 T CA 0.702 62.799 62.100 -0.004 0.000 0.997 142 T CB -0.004 68.866 68.868 0.003 0.000 0.917 142 T HN 0.728 nan 8.240 nan 0.000 0.487 143 G N 4.176 112.962 108.800 -0.023 0.000 2.279 143 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.269 143 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.269 143 G C 0.434 175.315 174.900 -0.033 0.000 0.992 143 G CA 1.232 46.314 45.100 -0.029 0.000 0.656 143 G HN 1.436 nan 8.290 nan 0.000 0.551 144 T N -5.202 109.341 114.554 -0.019 0.000 3.262 144 T HA 0.530 4.880 4.350 -0.000 0.000 0.336 144 T C 0.532 175.226 174.700 -0.011 0.000 0.911 144 T CA 0.544 62.629 62.100 -0.025 0.000 1.154 144 T CB 1.083 69.945 68.868 -0.010 0.000 1.007 144 T HN 1.138 nan 8.240 nan 0.000 0.488 145 M N 0.711 120.269 119.600 -0.070 0.000 2.776 145 M HA -0.290 4.190 4.480 -0.000 0.000 0.136 145 M C 0.017 176.407 176.300 0.150 0.000 0.711 145 M CA 2.898 58.123 55.300 -0.125 0.000 0.520 145 M CB -0.904 31.696 32.600 0.001 0.000 1.933 145 M HN 1.045 nan 8.290 nan 0.000 0.254 146 E N -0.620 119.753 120.200 0.288 0.000 2.347 146 E HA 0.655 5.005 4.350 -0.000 0.000 0.285 146 E C -2.895 173.833 176.600 0.214 0.000 0.925 146 E CA -1.575 55.164 56.400 0.565 0.000 0.779 146 E CB 1.747 31.638 29.700 0.318 0.000 1.233 146 E HN 0.110 nan 8.360 nan 0.000 0.414 147 P HA 0.255 nan 4.420 nan 0.000 0.304 147 P C 0.349 177.719 177.300 0.116 0.000 1.360 147 P CA -0.637 62.600 63.100 0.228 0.000 0.869 147 P CB 2.030 33.777 31.700 0.078 0.000 0.988 148 S N 2.240 117.977 115.700 0.062 0.000 2.429 148 S HA -0.271 4.199 4.470 -0.000 0.000 0.263 148 S C 0.638 175.208 174.600 -0.051 0.000 1.084 148 S CA 2.319 60.524 58.200 0.009 0.000 1.284 148 S CB -0.663 62.546 63.200 0.015 0.000 1.192 148 S HN 0.726 nan 8.310 nan 0.000 0.436 149 D N -0.053 120.282 120.400 -0.108 0.000 3.078 149 D HA 0.301 4.941 4.640 -0.000 0.000 0.363 149 D C -2.942 173.203 176.300 -0.258 0.000 1.391 149 D CA -1.051 52.867 54.000 -0.137 0.000 0.754 149 D CB 0.669 41.437 40.800 -0.054 0.000 1.238 149 D HN 0.178 nan 8.370 nan 0.000 0.500 150 P HA 0.150 nan 4.420 nan 0.000 0.263 150 P C -0.484 176.284 177.300 -0.887 0.000 1.276 150 P CA 0.143 62.903 63.100 -0.568 0.000 0.986 150 P CB 0.081 31.412 31.700 -0.615 0.000 1.105 151 F N -1.143 118.789 119.950 -0.030 0.000 2.782 151 F HA -0.053 4.474 4.527 -0.000 0.000 0.452 151 F C 0.867 176.687 175.800 0.033 0.000 0.911 151 F CA -0.076 57.946 58.000 0.037 0.000 0.631 151 F CB -0.938 38.124 39.000 0.104 0.000 1.570 151 F HN 0.007 nan 8.300 nan 0.000 0.481 152 T N 3.918 118.557 114.554 0.143 0.000 2.899 152 T HA 0.489 4.838 4.350 -0.000 0.000 0.295 152 T C 0.318 175.034 174.700 0.027 0.000 1.033 152 T CA 0.043 62.185 62.100 0.069 0.000 1.084 152 T CB 0.682 69.566 68.868 0.027 0.000 0.979 152 T HN 0.037 nan 8.240 nan 0.000 0.532 153 M N 1.915 121.522 119.600 0.011 0.000 2.208 153 M HA 0.386 4.866 4.480 -0.000 0.000 0.352 153 M C -0.276 175.997 176.300 -0.045 0.000 1.137 153 M CA -0.736 54.551 55.300 -0.022 0.000 1.091 153 M CB -0.095 32.492 32.600 -0.023 0.000 1.309 153 M HN 0.248 nan 8.290 nan 0.000 0.408 154 D N 3.178 123.548 120.400 -0.050 0.000 5.758 154 D HA -0.103 4.537 4.640 -0.000 0.000 0.222 154 D C 0.375 176.624 176.300 -0.085 0.000 1.450 154 D CA 1.077 55.044 54.000 -0.054 0.000 0.892 154 D CB 0.326 41.100 40.800 -0.042 0.000 1.395 154 D HN 0.728 nan 8.370 nan 0.000 0.804 155 T N 2.039 116.562 114.554 -0.052 0.000 3.162 155 T HA 0.222 4.572 4.350 -0.000 0.000 0.264 155 T C 0.190 174.867 174.700 -0.038 0.000 0.959 155 T CA -0.356 61.715 62.100 -0.049 0.000 1.118 155 T CB 0.078 68.935 68.868 -0.018 0.000 0.979 155 T HN 0.482 nan 8.240 nan 0.000 0.679 156 E N 1.504 121.649 120.200 -0.092 0.000 6.136 156 E HA -0.111 4.239 4.350 -0.000 0.000 0.553 156 E C -1.449 175.095 176.600 -0.094 0.000 1.444 156 E CA -0.574 55.795 56.400 -0.051 0.000 3.038 156 E CB -0.820 28.917 29.700 0.062 0.000 0.788 156 E HN 0.666 nan 8.360 nan 0.000 0.262 157 W N 1.329 122.641 121.300 0.019 0.000 2.512 157 W HA 0.518 5.178 4.660 -0.000 0.000 0.335 157 W C 0.524 177.027 176.519 -0.026 0.000 1.088 157 W CA -0.464 56.882 57.345 0.002 0.000 1.236 157 W CB 0.614 30.076 29.460 0.005 0.000 1.307 157 W HN 0.213 nan 8.180 nan 0.000 0.567 158 R N 1.040 121.631 120.500 0.152 0.000 2.668 158 R HA 0.527 4.867 4.340 -0.000 0.000 0.279 158 R C -0.090 176.124 176.300 -0.143 0.000 0.976 158 R CA -1.001 55.093 56.100 -0.010 0.000 0.978 158 R CB 1.541 31.813 30.300 -0.047 0.000 1.133 158 R HN 0.450 nan 8.270 nan 0.000 0.484 159 S N 2.762 118.455 115.700 -0.012 0.000 2.455 159 S HA 0.191 4.661 4.470 -0.000 0.000 0.278 159 S C -1.989 172.678 174.600 0.113 0.000 1.216 159 S CA -1.272 56.959 58.200 0.052 0.000 1.055 159 S CB 0.184 63.437 63.200 0.087 0.000 0.939 159 S HN 0.340 nan 8.310 nan 0.000 0.494 160 P HA 0.104 nan 4.420 nan 0.000 0.265 160 P C -0.707 176.725 177.300 0.220 0.000 1.222 160 P CA 0.134 63.372 63.100 0.229 0.000 0.767 160 P CB 0.218 32.081 31.700 0.272 0.000 0.801 161 Q N 1.785 121.749 119.800 0.272 0.000 2.278 161 Q HA 0.247 4.587 4.340 -0.000 0.000 0.257 161 Q C 1.319 177.448 176.000 0.216 0.000 0.928 161 Q CA -0.440 55.528 55.803 0.275 0.000 0.932 161 Q CB 1.344 30.351 28.738 0.448 0.000 1.221 161 Q HN 0.595 nan 8.270 nan 0.000 0.434 162 G N 2.047 110.957 108.800 0.183 0.000 3.307 162 G HA2 0.120 4.080 3.960 -0.000 0.000 0.200 162 G HA3 0.120 4.080 3.960 -0.000 0.000 0.200 162 G C 0.087 175.081 174.900 0.156 0.000 1.148 162 G CA 0.895 46.097 45.100 0.171 0.000 1.387 162 G HN 0.651 nan 8.290 nan 0.000 0.527 163 A N -0.887 122.035 122.820 0.169 0.000 1.220 163 A HA 0.437 4.757 4.320 -0.000 0.000 0.208 163 A C -2.803 174.883 177.584 0.171 0.000 0.908 163 A CA -1.077 51.047 52.037 0.145 0.000 0.589 163 A CB 0.120 19.197 19.000 0.129 0.000 0.484 163 A HN 0.094 nan 8.150 nan 0.000 0.322 164 P HA 0.537 nan 4.420 nan 0.000 0.272 164 P C 0.475 177.866 177.300 0.152 0.000 1.248 164 P CA 1.463 64.601 63.100 0.063 0.000 0.799 164 P CB 0.292 31.979 31.700 -0.021 0.000 0.997 165 T N -5.562 109.104 114.554 0.187 0.000 5.325 165 T HA 0.044 4.394 4.350 -0.000 0.000 0.264 165 T C 0.511 175.334 174.700 0.205 0.000 2.125 165 T CA -0.272 61.981 62.100 0.256 0.000 2.438 165 T CB -2.278 66.741 68.868 0.251 0.000 0.483 165 T HN 0.714 nan 8.240 nan 0.000 0.284 166 G N 1.943 110.797 108.800 0.089 0.000 2.763 166 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.338 166 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.338 166 G C 0.464 175.332 174.900 -0.053 0.000 0.205 166 G CA 0.313 45.325 45.100 -0.147 0.000 1.196 166 G HN 0.839 nan 8.290 nan 0.000 0.417 167 Y N -0.071 120.164 120.300 -0.109 0.000 3.079 167 Y HA -0.246 4.304 4.550 -0.000 0.000 0.226 167 Y C 1.785 177.641 175.900 -0.073 0.000 1.078 167 Y CA 0.847 58.920 58.100 -0.045 0.000 0.756 167 Y CB -0.897 37.584 38.460 0.036 0.000 1.117 167 Y HN 0.794 nan 8.280 nan 0.000 0.374 168 R N 1.112 121.701 120.500 0.148 0.000 3.452 168 R HA 0.009 4.349 4.340 -0.000 0.000 0.215 168 R C 1.021 177.460 176.300 0.231 0.000 0.961 168 R CA 1.224 57.382 56.100 0.096 0.000 1.139 168 R CB 0.003 30.349 30.300 0.076 0.000 0.783 168 R HN 0.551 nan 8.270 nan 0.000 0.455 169 Y N -2.395 117.896 120.300 -0.014 0.000 2.690 169 Y HA 0.315 4.865 4.550 -0.000 0.000 0.306 169 Y C -0.854 175.041 175.900 -0.009 0.000 0.927 169 Y CA -0.400 57.699 58.100 -0.002 0.000 1.039 169 Y CB -0.055 38.409 38.460 0.006 0.000 1.437 169 Y HN 0.582 nan 8.280 nan 0.000 0.585 170 D N 2.188 122.472 120.400 -0.194 0.000 3.088 170 D HA 0.329 4.969 4.640 -0.000 0.000 0.310 170 D C -0.486 175.722 176.300 -0.154 0.000 1.351 170 D CA 0.890 54.683 54.000 -0.344 0.000 0.921 170 D CB 0.223 40.792 40.800 -0.386 0.000 1.045 170 D HN 0.347 nan 8.370 nan 0.000 0.504 171 S N 1.130 116.769 115.700 -0.103 0.000 3.385 171 S HA -0.187 4.283 4.470 -0.000 0.000 0.613 171 S C 0.007 174.580 174.600 -0.045 0.000 0.653 171 S CA 0.513 58.675 58.200 -0.064 0.000 1.401 171 S CB -0.335 62.825 63.200 -0.068 0.000 1.031 171 S HN 0.523 nan 8.310 nan 0.000 0.883 172 R N 2.172 122.657 120.500 -0.026 0.000 3.960 172 R HA 0.548 4.888 4.340 -0.000 0.000 0.136 172 R C 0.360 176.657 176.300 -0.004 0.000 0.728 172 R CA 0.134 56.225 56.100 -0.015 0.000 0.486 172 R CB -0.166 30.130 30.300 -0.006 0.000 1.444 172 R HN 0.717 nan 8.270 nan 0.000 0.337 173 T N -1.119 113.443 114.554 0.014 0.000 2.476 173 T HA 0.066 4.416 4.350 -0.000 0.000 0.203 173 T C -0.313 174.422 174.700 0.058 0.000 1.842 173 T CA -0.132 61.983 62.100 0.023 0.000 0.930 173 T CB -1.191 67.674 68.868 -0.005 0.000 2.311 173 T HN 0.674 nan 8.240 nan 0.000 0.365 174 G N 2.037 110.848 108.800 0.019 0.000 2.280 174 G HA2 0.342 4.302 3.960 -0.000 0.000 0.273 174 G HA3 0.342 4.302 3.960 -0.000 0.000 0.273 174 G C -0.298 174.690 174.900 0.146 0.000 0.778 174 G CA 0.794 45.898 45.100 0.007 0.000 1.067 174 G HN 0.657 nan 8.290 nan 0.000 0.325 175 F N -0.730 119.276 119.950 0.095 0.000 2.183 175 F HA -0.071 4.456 4.527 -0.000 0.000 0.318 175 F C 0.334 176.257 175.800 0.205 0.000 0.908 175 F CA -0.419 57.688 58.000 0.179 0.000 0.912 175 F CB -1.220 37.876 39.000 0.161 0.000 4.135 175 F HN 0.822 nan 8.300 nan 0.000 0.137 176 F N 0.586 120.626 119.950 0.150 0.000 2.452 176 F HA 0.969 5.496 4.527 -0.000 0.000 0.353 176 F C -0.196 175.646 175.800 0.069 0.000 1.089 176 F CA -0.836 57.210 58.000 0.078 0.000 1.080 176 F CB 0.683 39.696 39.000 0.022 0.000 1.399 176 F HN 0.933 nan 8.300 nan 0.000 0.492 177 A N -0.442 122.176 122.820 -0.337 0.000 2.594 177 A HA 0.501 4.821 4.320 -0.000 0.000 0.295 177 A C 0.104 177.483 177.584 -0.341 0.000 1.071 177 A CA -0.290 51.489 52.037 -0.431 0.000 0.685 177 A CB 0.659 19.518 19.000 -0.235 0.000 1.285 177 A HN 0.817 nan 8.150 nan 0.000 0.405 178 T N 0.883 115.200 114.554 -0.395 0.000 3.118 178 T HA -0.091 4.259 4.350 -0.000 0.000 0.269 178 T C 0.873 175.285 174.700 -0.481 0.000 1.166 178 T CA 1.736 63.577 62.100 -0.433 0.000 1.073 178 T CB -1.113 67.575 68.868 -0.300 0.000 0.884 178 T HN 0.769 nan 8.240 nan 0.000 0.550 179 N N 0.914 119.342 118.700 -0.454 0.000 2.453 179 N HA 0.090 4.830 4.740 -0.000 0.000 0.270 179 N C -0.212 175.049 175.510 -0.414 0.000 1.195 179 N CA -0.752 51.996 53.050 -0.502 0.000 0.902 179 N CB -0.016 37.997 38.487 -0.790 0.000 1.186 179 N HN 0.467 nan 8.380 nan 0.000 0.510 180 H N -0.806 118.156 119.070 -0.179 0.000 2.607 180 H HA 0.483 5.039 4.556 -0.000 0.000 0.367 180 H C -0.412 174.811 175.328 -0.175 0.000 1.181 180 H CA -0.476 55.484 56.048 -0.146 0.000 1.402 180 H CB 0.586 30.344 29.762 -0.007 0.000 1.474 180 H HN 0.195 nan 8.280 nan 0.000 0.596 181 Q N 0.598 120.376 119.800 -0.036 0.000 2.327 181 Q HA 0.282 4.621 4.340 -0.000 0.000 0.265 181 Q C -1.657 174.186 176.000 -0.261 0.000 0.993 181 Q CA -0.708 54.994 55.803 -0.168 0.000 0.885 181 Q CB 1.480 29.989 28.738 -0.382 0.000 1.379 181 Q HN 0.752 nan 8.270 nan 0.000 0.408 182 N N 2.565 121.149 118.700 -0.193 0.000 2.955 182 N HA 0.071 4.811 4.740 -0.000 0.000 0.242 182 N C 0.042 175.456 175.510 -0.160 0.000 1.123 182 N CA 0.011 52.975 53.050 -0.144 0.000 0.949 182 N CB 0.924 39.399 38.487 -0.021 0.000 1.214 182 N HN 0.696 nan 8.380 nan 0.000 0.504 183 Q N 0.009 119.468 119.800 -0.568 0.000 2.585 183 Q HA -0.138 4.202 4.340 -0.000 0.000 0.219 183 Q C 0.283 176.334 176.000 0.086 0.000 0.984 183 Q CA 1.071 56.867 55.803 -0.013 0.000 0.915 183 Q CB -0.164 27.633 28.738 -1.568 0.000 0.967 183 Q HN 0.589 nan 8.270 nan 0.000 0.530 184 W N 0.248 121.511 121.300 -0.062 0.000 3.211 184 W HA 0.194 4.854 4.660 -0.000 0.000 0.292 184 W C 1.550 178.113 176.519 0.074 0.000 1.268 184 W CA -0.113 57.198 57.345 -0.057 0.000 1.702 184 W CB 0.788 30.174 29.460 -0.122 0.000 1.092 184 W HN 0.148 nan 8.180 nan 0.000 0.643 185 Q N -1.448 118.502 119.800 0.250 0.000 2.164 185 Q HA 0.023 4.363 4.340 -0.000 0.000 0.226 185 Q C 0.919 177.004 176.000 0.142 0.000 0.813 185 Q CA -0.333 55.561 55.803 0.152 0.000 0.978 185 Q CB 0.033 28.818 28.738 0.078 0.000 1.149 185 Q HN 0.108 nan 8.270 nan 0.000 0.489 186 W N 1.288 122.543 121.300 -0.075 0.000 3.230 186 W HA -0.027 4.633 4.660 -0.000 0.000 0.271 186 W C 0.669 176.874 176.519 -0.523 0.000 1.344 186 W CA 1.122 58.312 57.345 -0.258 0.000 1.425 186 W CB -0.310 29.102 29.460 -0.079 0.000 1.059 186 W HN -0.062 nan 8.180 nan 0.000 0.724 187 T N -1.098 113.335 114.554 -0.202 0.000 3.393 187 T HA 0.110 4.460 4.350 -0.000 0.000 0.298 187 T C 0.777 175.404 174.700 -0.120 0.000 1.004 187 T CA 0.473 62.352 62.100 -0.369 0.000 0.956 187 T CB -0.243 68.417 68.868 -0.346 0.000 1.182 187 T HN -0.109 nan 8.240 nan 0.000 0.497 188 V N 0.034 119.899 119.914 -0.082 0.000 3.605 188 V HA 0.528 4.648 4.120 -0.000 0.000 0.284 188 V C -0.427 175.606 176.094 -0.102 0.000 1.386 188 V CA -0.089 62.166 62.300 -0.076 0.000 1.053 188 V CB -0.310 31.416 31.823 -0.163 0.000 0.857 188 V HN 0.393 nan 8.190 nan 0.000 0.436 189 Y N 2.457 122.744 120.300 -0.021 0.000 2.320 189 Y HA 0.591 5.141 4.550 -0.000 0.000 0.324 189 Y C -2.051 173.903 175.900 0.089 0.000 1.190 189 Y CA -2.908 55.212 58.100 0.033 0.000 1.215 189 Y CB 0.727 39.140 38.460 -0.077 0.000 1.221 189 Y HN 0.126 nan 8.280 nan 0.000 0.486 190 P HA 0.015 nan 4.420 nan 0.000 0.262 190 P C -0.703 176.698 177.300 0.168 0.000 1.199 190 P CA 0.756 63.876 63.100 0.033 0.000 0.763 190 P CB 0.226 31.829 31.700 -0.161 0.000 0.790 191 H N 1.812 120.918 119.070 0.059 0.000 3.048 191 H HA 0.751 5.307 4.556 -0.000 0.000 0.296 191 H C -1.330 174.018 175.328 0.032 0.000 1.508 191 H CA -1.054 55.047 56.048 0.089 0.000 1.250 191 H CB 1.880 31.701 29.762 0.098 0.000 1.896 191 H HN 0.380 nan 8.280 nan 0.000 0.604 192 Q N 0.702 120.582 119.800 0.132 0.000 2.646 192 Q HA 0.394 4.734 4.340 -0.000 0.000 0.260 192 Q C -2.108 173.973 176.000 0.135 0.000 0.975 192 Q CA -0.527 55.305 55.803 0.049 0.000 0.936 192 Q CB 2.456 31.176 28.738 -0.029 0.000 1.591 192 Q HN 0.586 nan 8.270 nan 0.000 0.412 193 I N 2.545 123.185 120.570 0.116 0.000 2.677 193 I HA 0.433 4.603 4.170 -0.000 0.000 0.305 193 I C -0.898 175.235 176.117 0.027 0.000 0.988 193 I CA -0.449 60.894 61.300 0.071 0.000 1.260 193 I CB 1.456 39.504 38.000 0.079 0.000 1.410 193 I HN 0.659 nan 8.210 nan 0.000 0.523 194 L N 6.070 127.300 121.223 0.010 0.000 2.442 194 L HA 0.453 4.793 4.340 -0.000 0.000 0.261 194 L C -1.030 175.870 176.870 0.050 0.000 1.000 194 L CA -0.270 54.578 54.840 0.014 0.000 0.882 194 L CB 0.541 42.589 42.059 -0.019 0.000 1.207 194 L HN 0.634 nan 8.230 nan 0.000 0.443 195 N N 4.504 123.240 118.700 0.061 0.000 2.817 195 N HA 0.249 4.989 4.740 -0.000 0.000 0.234 195 N C 1.381 176.944 175.510 0.088 0.000 1.066 195 N CA -0.439 52.660 53.050 0.081 0.000 0.926 195 N CB 0.751 39.271 38.487 0.055 0.000 1.176 195 N HN 0.660 nan 8.380 nan 0.000 0.506 196 L N 0.619 121.922 121.223 0.133 0.000 2.328 196 L HA -0.384 3.956 4.340 -0.000 0.000 0.219 196 L C 2.511 179.423 176.870 0.069 0.000 1.088 196 L CA 1.574 56.483 54.840 0.115 0.000 0.795 196 L CB -0.536 41.611 42.059 0.147 0.000 0.888 196 L HN 0.635 nan 8.230 nan 0.000 0.443 197 R N -0.500 120.038 120.500 0.063 0.000 2.075 197 R HA -0.096 4.244 4.340 -0.000 0.000 0.226 197 R C 2.001 178.317 176.300 0.027 0.000 1.114 197 R CA 1.920 58.043 56.100 0.039 0.000 0.972 197 R CB 0.029 30.350 30.300 0.034 0.000 0.869 197 R HN 0.337 nan 8.270 nan 0.000 0.437 198 T N -0.048 114.524 114.554 0.030 0.000 3.045 198 T HA 0.143 4.493 4.350 -0.000 0.000 0.239 198 T C 0.372 175.083 174.700 0.019 0.000 1.008 198 T CA 0.055 62.168 62.100 0.022 0.000 1.143 198 T CB 0.127 69.008 68.868 0.023 0.000 0.894 198 T HN 0.070 nan 8.240 nan 0.000 0.451 199 N N 0.972 119.688 118.700 0.027 0.000 2.400 199 N HA 0.379 5.119 4.740 -0.000 0.000 0.288 199 N C 0.318 175.843 175.510 0.027 0.000 1.024 199 N CA -0.005 53.059 53.050 0.022 0.000 0.894 199 N CB 1.902 40.404 38.487 0.026 0.000 1.173 199 N HN 0.085 nan 8.380 nan 0.000 0.487 200 T N -0.375 114.186 114.554 0.012 0.000 2.971 200 T HA 0.228 4.578 4.350 -0.000 0.000 0.252 200 T C 0.230 174.930 174.700 -0.001 0.000 1.022 200 T CA 0.663 62.769 62.100 0.010 0.000 0.980 200 T CB 0.241 69.108 68.868 -0.003 0.000 1.044 200 T HN 0.404 nan 8.240 nan 0.000 0.501 201 T N 0.399 114.947 114.554 -0.011 0.000 2.865 201 T HA 0.705 5.055 4.350 -0.000 0.000 0.294 201 T C -2.080 172.603 174.700 -0.027 0.000 1.119 201 T CA -0.449 61.634 62.100 -0.027 0.000 1.007 201 T CB 1.952 70.797 68.868 -0.039 0.000 1.225 201 T HN -0.009 nan 8.240 nan 0.000 0.515 202 V N 2.296 122.186 119.914 -0.040 0.000 2.697 202 V HA 0.401 4.521 4.120 -0.000 0.000 0.296 202 V C -1.956 174.109 176.094 -0.049 0.000 1.140 202 V CA -0.632 61.645 62.300 -0.039 0.000 0.921 202 V CB 1.828 33.630 31.823 -0.035 0.000 1.036 202 V HN 0.918 nan 8.190 nan 0.000 0.438 203 D N 6.374 126.748 120.400 -0.043 0.000 2.308 203 D HA 0.579 5.219 4.640 -0.000 0.000 0.242 203 D C -0.958 175.320 176.300 -0.035 0.000 1.059 203 D CA -0.144 53.834 54.000 -0.037 0.000 0.830 203 D CB 2.547 43.332 40.800 -0.025 0.000 1.161 203 D HN 0.354 nan 8.370 nan 0.000 0.494 204 L N 1.998 123.200 121.223 -0.034 0.000 2.381 204 L HA 0.303 4.643 4.340 -0.000 0.000 0.274 204 L C -0.182 176.659 176.870 -0.049 0.000 0.988 204 L CA -0.390 54.419 54.840 -0.051 0.000 0.824 204 L CB 2.359 44.380 42.059 -0.064 0.000 1.263 204 L HN 0.267 nan 8.230 nan 0.000 0.410 205 E N 2.779 122.941 120.200 -0.063 0.000 2.210 205 E HA 0.713 5.063 4.350 -0.000 0.000 0.266 205 E C -1.808 174.723 176.600 -0.115 0.000 0.883 205 E CA -0.621 55.738 56.400 -0.069 0.000 0.761 205 E CB 2.129 31.805 29.700 -0.041 0.000 1.156 205 E HN 0.338 nan 8.360 nan 0.000 0.412 206 V N 5.617 125.423 119.914 -0.179 0.000 2.638 206 V HA 0.397 4.517 4.120 -0.000 0.000 0.306 206 V C -2.219 173.770 176.094 -0.174 0.000 1.052 206 V CA -1.794 60.354 62.300 -0.254 0.000 0.885 206 V CB 1.530 32.945 31.823 -0.681 0.000 0.999 206 V HN 0.699 nan 8.190 nan 0.000 0.424 207 P HA 0.095 nan 4.420 nan 0.000 0.288 207 P C -1.155 176.292 177.300 0.245 0.000 1.291 207 P CA -0.180 63.009 63.100 0.149 0.000 0.766 207 P CB 0.469 32.309 31.700 0.234 0.000 1.242 208 Y N 0.250 120.644 120.300 0.157 0.000 2.326 208 Y HA 0.477 5.027 4.550 -0.000 0.000 0.337 208 Y C -0.639 175.437 175.900 0.294 0.000 1.023 208 Y CA -0.448 57.775 58.100 0.205 0.000 1.143 208 Y CB 0.586 39.094 38.460 0.080 0.000 1.183 208 Y HN 0.143 nan 8.280 nan 0.000 0.485 209 V N 7.377 127.106 119.914 -0.308 0.000 2.610 209 V HA 0.434 4.554 4.120 -0.000 0.000 0.288 209 V C -1.639 174.156 176.094 -0.498 0.000 1.055 209 V CA -0.419 61.695 62.300 -0.311 0.000 0.902 209 V CB 0.812 32.604 31.823 -0.053 0.000 1.030 209 V HN 1.024 nan 8.190 nan 0.000 0.448 210 N N 3.130 121.509 118.700 -0.534 0.000 3.124 210 N HA 0.583 5.323 4.740 -0.000 0.000 0.350 210 N C 0.179 175.666 175.510 -0.038 0.000 1.411 210 N CA -0.232 52.712 53.050 -0.177 0.000 0.729 210 N CB 2.294 40.762 38.487 -0.031 0.000 1.379 210 N HN 0.384 nan 8.380 nan 0.000 0.599 211 V N -0.460 119.494 119.914 0.065 0.000 3.471 211 V HA 0.441 4.561 4.120 -0.000 0.000 0.258 211 V C -0.364 175.781 176.094 0.086 0.000 1.192 211 V CA 0.712 63.046 62.300 0.057 0.000 1.116 211 V CB 0.203 32.053 31.823 0.047 0.000 0.792 211 V HN 0.624 nan 8.190 nan 0.000 0.459 212 A N 0.164 123.068 122.820 0.141 0.000 2.398 212 A HA 0.731 5.051 4.320 -0.000 0.000 0.301 212 A C -2.517 175.243 177.584 0.292 0.000 1.041 212 A CA -1.332 50.804 52.037 0.165 0.000 0.711 212 A CB 1.191 20.267 19.000 0.128 0.000 1.240 212 A HN 0.075 nan 8.150 nan 0.000 0.420 213 P HA 0.072 nan 4.420 nan 0.000 0.310 213 P C -0.160 177.171 177.300 0.052 0.000 1.512 213 P CA 1.090 64.341 63.100 0.250 0.000 0.753 213 P CB -0.106 31.663 31.700 0.116 0.000 1.608 214 S N -1.585 114.233 115.700 0.197 0.000 2.756 214 S HA 0.352 4.822 4.470 -0.000 0.000 0.295 214 S C -0.871 173.827 174.600 0.165 0.000 0.945 214 S CA -0.591 57.658 58.200 0.082 0.000 0.838 214 S CB 0.292 63.446 63.200 -0.076 0.000 1.042 214 S HN 0.181 nan 8.310 nan 0.000 0.467 215 S N 1.746 117.571 115.700 0.207 0.000 2.715 215 S HA 0.842 5.312 4.470 -0.000 0.000 0.307 215 S C -0.430 174.259 174.600 0.149 0.000 1.119 215 S CA -0.491 57.836 58.200 0.212 0.000 0.937 215 S CB 1.849 65.253 63.200 0.340 0.000 1.150 215 S HN 0.963 nan 8.310 nan 0.000 0.521 216 S N 1.804 117.612 115.700 0.179 0.000 2.422 216 S HA 0.294 4.764 4.470 -0.000 0.000 0.298 216 S C 0.506 175.262 174.600 0.260 0.000 1.118 216 S CA -0.833 57.489 58.200 0.204 0.000 1.083 216 S CB -0.222 63.151 63.200 0.287 0.000 0.971 216 S HN 0.876 nan 8.310 nan 0.000 0.478 217 W N 5.186 126.578 121.300 0.154 0.000 3.438 217 W HA 0.147 4.807 4.660 -0.000 0.000 0.322 217 W C 0.232 176.785 176.519 0.057 0.000 1.261 217 W CA 0.307 57.709 57.345 0.096 0.000 1.788 217 W CB -1.220 28.143 29.460 -0.160 0.000 1.065 217 W HN 0.755 nan 8.180 nan 0.000 0.715 218 T N -2.169 112.196 114.554 -0.315 0.000 3.034 218 T HA 0.055 4.405 4.350 -0.000 0.000 0.248 218 T C 1.565 176.311 174.700 0.076 0.000 1.040 218 T CA 0.655 62.532 62.100 -0.372 0.000 1.107 218 T CB -0.043 68.493 68.868 -0.553 0.000 0.932 218 T HN 0.204 nan 8.240 nan 0.000 0.474 219 Q N -0.480 119.424 119.800 0.173 0.000 2.392 219 Q HA 0.303 4.643 4.340 -0.000 0.000 0.219 219 Q C 0.487 176.701 176.000 0.357 0.000 0.895 219 Q CA 0.130 56.089 55.803 0.259 0.000 0.929 219 Q CB 0.645 29.473 28.738 0.149 0.000 1.077 219 Q HN 0.669 nan 8.270 nan 0.000 0.532 220 H N -1.012 118.214 119.070 0.261 0.000 2.737 220 H HA 0.695 5.250 4.556 -0.000 0.000 0.358 220 H C -1.496 173.992 175.328 0.267 0.000 1.187 220 H CA -0.980 55.200 56.048 0.220 0.000 1.221 220 H CB 1.799 31.676 29.762 0.191 0.000 1.799 220 H HN 0.014 nan 8.280 nan 0.000 0.568 221 A N 2.513 125.398 122.820 0.109 0.000 2.839 221 A HA 0.089 4.409 4.320 -0.000 0.000 0.303 221 A C 0.244 177.741 177.584 -0.144 0.000 1.181 221 A CA -0.697 51.381 52.037 0.067 0.000 0.808 221 A CB -0.297 18.750 19.000 0.079 0.000 1.391 221 A HN 0.957 nan 8.150 nan 0.000 0.433 222 N N 0.473 118.985 118.700 -0.313 0.000 2.258 222 N HA -0.149 4.591 4.740 -0.000 0.000 0.187 222 N C -0.382 174.964 175.510 -0.273 0.000 1.012 222 N CA 1.208 54.020 53.050 -0.398 0.000 0.870 222 N CB -0.005 38.409 38.487 -0.122 0.000 0.977 222 N HN 0.686 nan 8.380 nan 0.000 0.434 223 W N 0.241 121.549 121.300 0.014 0.000 3.042 223 W HA 0.344 5.004 4.660 -0.000 0.000 0.337 223 W C -0.714 175.759 176.519 -0.077 0.000 1.086 223 W CA -0.653 56.694 57.345 0.004 0.000 1.236 223 W CB 1.636 31.107 29.460 0.019 0.000 1.381 223 W HN -0.359 nan 8.180 nan 0.000 0.472 224 T N 3.786 118.434 114.554 0.157 0.000 2.797 224 T HA 0.589 4.939 4.350 -0.000 0.000 0.279 224 T C -1.221 173.395 174.700 -0.140 0.000 0.991 224 T CA -0.526 61.584 62.100 0.015 0.000 0.979 224 T CB 0.524 69.468 68.868 0.126 0.000 0.943 224 T HN 0.358 nan 8.240 nan 0.000 0.444 225 L N 6.128 127.236 121.223 -0.192 0.000 2.312 225 L HA 0.757 5.097 4.340 -0.000 0.000 0.281 225 L C -0.650 175.999 176.870 -0.367 0.000 1.070 225 L CA -0.304 54.369 54.840 -0.278 0.000 0.805 225 L CB 1.437 43.352 42.059 -0.240 0.000 1.174 225 L HN 0.433 nan 8.230 nan 0.000 0.434 226 V N 6.716 126.288 119.914 -0.569 0.000 2.380 226 V HA 0.436 4.556 4.120 -0.000 0.000 0.286 226 V C -0.904 174.882 176.094 -0.513 0.000 1.015 226 V CA -0.430 61.506 62.300 -0.606 0.000 0.834 226 V CB 1.716 32.902 31.823 -1.061 0.000 1.009 226 V HN 0.536 nan 8.190 nan 0.000 0.428 227 V N 7.045 126.778 119.914 -0.302 0.000 2.184 227 V HA 0.732 4.852 4.120 -0.000 0.000 0.262 227 V C 0.655 176.690 176.094 -0.098 0.000 1.209 227 V CA 0.226 62.385 62.300 -0.236 0.000 1.070 227 V CB 0.340 32.031 31.823 -0.220 0.000 1.244 227 V HN 0.995 nan 8.190 nan 0.000 0.477 228 A N 3.144 125.903 122.820 -0.103 0.000 2.343 228 A HA 0.756 5.076 4.320 -0.000 0.000 0.316 228 A C -0.554 176.936 177.584 -0.157 0.000 1.104 228 A CA -0.612 51.459 52.037 0.056 0.000 0.768 228 A CB 1.924 21.027 19.000 0.172 0.000 1.213 228 A HN 0.519 nan 8.150 nan 0.000 0.456 229 V N 4.985 124.778 119.914 -0.202 0.000 2.508 229 V HA 0.313 4.433 4.120 -0.000 0.000 0.281 229 V C 0.759 176.669 176.094 -0.306 0.000 1.041 229 V CA 0.243 62.323 62.300 -0.367 0.000 1.016 229 V CB 0.856 32.381 31.823 -0.496 0.000 0.984 229 V HN 0.934 nan 8.190 nan 0.000 0.478 230 L N 4.526 125.566 121.223 -0.304 0.000 2.808 230 L HA 0.615 4.955 4.340 -0.000 0.000 0.246 230 L C 0.253 176.985 176.870 -0.230 0.000 1.153 230 L CA 0.324 54.911 54.840 -0.422 0.000 0.956 230 L CB 0.678 42.486 42.059 -0.418 0.000 1.270 230 L HN 0.669 nan 8.230 nan 0.000 0.528 231 S N 1.232 116.897 115.700 -0.058 0.000 2.240 231 S HA 0.363 4.833 4.470 -0.000 0.000 0.234 231 S C -2.790 171.902 174.600 0.154 0.000 0.850 231 S CA -0.621 57.593 58.200 0.022 0.000 1.015 231 S CB 0.788 64.000 63.200 0.020 0.000 1.268 231 S HN 0.096 nan 8.310 nan 0.000 0.384 232 P HA 0.173 nan 4.420 nan 0.000 0.270 232 P C -0.267 176.989 177.300 -0.072 0.000 1.227 232 P CA -0.366 62.803 63.100 0.115 0.000 0.788 232 P CB 0.217 31.928 31.700 0.019 0.000 0.926 233 L N -0.007 121.017 121.223 -0.332 0.000 2.436 233 L HA 0.074 4.414 4.340 -0.000 0.000 0.244 233 L C 1.096 177.797 176.870 -0.283 0.000 1.396 233 L CA 0.531 55.053 54.840 -0.530 0.000 1.217 233 L CB -1.775 39.744 42.059 -0.901 0.000 1.420 233 L HN 0.182 nan 8.230 nan 0.000 0.434 234 Q N 1.951 121.639 119.800 -0.187 0.000 2.330 234 Q HA 0.176 4.516 4.340 -0.000 0.000 0.279 234 Q C -0.827 175.085 176.000 -0.147 0.000 1.024 234 Q CA 0.274 55.981 55.803 -0.160 0.000 0.900 234 Q CB 1.039 29.711 28.738 -0.111 0.000 1.221 234 Q HN 0.529 nan 8.270 nan 0.000 0.396 235 Y N -1.037 119.121 120.300 -0.235 0.000 2.401 235 Y HA 0.594 5.144 4.550 -0.000 0.000 0.330 235 Y C -1.601 174.202 175.900 -0.162 0.000 1.071 235 Y CA -1.588 56.341 58.100 -0.284 0.000 1.049 235 Y CB 0.646 38.879 38.460 -0.378 0.000 1.239 235 Y HN 0.580 nan 8.280 nan 0.000 0.437 236 A N 3.489 126.402 122.820 0.155 0.000 2.354 236 A HA 0.418 4.738 4.320 -0.000 0.000 0.281 236 A C 0.339 178.058 177.584 0.225 0.000 1.174 236 A CA -0.258 51.854 52.037 0.125 0.000 0.828 236 A CB -0.569 18.494 19.000 0.105 0.000 1.099 236 A HN 0.871 nan 8.150 nan 0.000 0.516 237 T N 2.634 117.285 114.554 0.162 0.000 2.428 237 T HA 0.214 4.564 4.350 -0.000 0.000 0.219 237 T C 1.353 176.109 174.700 0.093 0.000 1.176 237 T CA 1.427 63.613 62.100 0.144 0.000 2.917 237 T CB -0.541 68.359 68.868 0.054 0.000 0.978 237 T HN 1.407 nan 8.240 nan 0.000 0.367 238 G N 1.163 110.019 108.800 0.093 0.000 3.976 238 G HA2 0.169 4.129 3.960 -0.000 0.000 0.178 238 G HA3 0.169 4.129 3.960 -0.000 0.000 0.178 238 G C 0.094 174.955 174.900 -0.065 0.000 0.859 238 G CA -0.194 44.904 45.100 -0.003 0.000 0.895 238 G HN 0.623 nan 8.290 nan 0.000 0.390 239 S N 0.259 115.873 115.700 -0.144 0.000 2.536 239 S HA 0.573 5.043 4.470 -0.000 0.000 0.298 239 S C 0.568 174.868 174.600 -0.500 0.000 1.083 239 S CA -0.153 57.918 58.200 -0.214 0.000 0.995 239 S CB 1.673 64.821 63.200 -0.086 0.000 1.058 239 S HN 0.246 nan 8.310 nan 0.000 0.488 240 S N 4.079 119.632 115.700 -0.245 0.000 3.443 240 S HA 0.018 4.488 4.470 -0.000 0.000 0.191 240 S C -2.361 172.072 174.600 -0.278 0.000 0.815 240 S CA -0.413 57.653 58.200 -0.222 0.000 1.330 240 S CB -0.761 62.362 63.200 -0.127 0.000 1.452 240 S HN 0.354 nan 8.310 nan 0.000 0.517 241 P HA 0.216 nan 4.420 nan 0.000 0.271 241 P C -0.876 176.420 177.300 -0.007 0.000 1.380 241 P CA 0.041 63.015 63.100 -0.209 0.000 0.992 241 P CB 0.007 31.865 31.700 0.263 0.000 1.230 242 D N 1.560 121.965 120.400 0.008 0.000 2.508 242 D HA 0.005 4.645 4.640 -0.000 0.000 0.162 242 D C -1.509 174.821 176.300 0.050 0.000 1.175 242 D CA -0.351 53.675 54.000 0.043 0.000 1.295 242 D CB -0.366 40.447 40.800 0.021 0.000 1.603 242 D HN -0.032 nan 8.370 nan 0.000 0.645 243 V N 2.555 122.528 119.914 0.099 0.000 2.240 243 V HA 0.168 4.288 4.120 -0.000 0.000 0.265 243 V C 0.460 176.681 176.094 0.211 0.000 1.073 243 V CA -0.465 61.919 62.300 0.140 0.000 0.857 243 V CB 1.020 32.928 31.823 0.142 0.000 1.114 243 V HN 0.397 nan 8.190 nan 0.000 0.469 244 Q N 4.590 124.469 119.800 0.133 0.000 2.307 244 Q HA 0.395 4.735 4.340 -0.000 0.000 0.261 244 Q C -0.443 175.622 176.000 0.109 0.000 1.051 244 Q CA 0.216 56.086 55.803 0.111 0.000 0.911 244 Q CB 1.781 30.554 28.738 0.059 0.000 1.227 244 Q HN 0.601 nan 8.270 nan 0.000 0.418 245 I N 2.526 123.164 120.570 0.113 0.000 2.321 245 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 245 I C 0.049 176.166 176.117 0.000 0.000 0.998 245 I CA -0.167 61.172 61.300 0.065 0.000 1.227 245 I CB 1.493 39.529 38.000 0.059 0.000 1.368 245 I HN 0.379 nan 8.210 nan 0.000 0.466 246 T N 5.241 119.787 114.554 -0.014 0.000 2.887 246 T HA 0.732 5.082 4.350 -0.000 0.000 0.288 246 T C -0.541 174.126 174.700 -0.055 0.000 1.021 246 T CA -0.592 61.487 62.100 -0.035 0.000 1.000 246 T CB 1.929 70.781 68.868 -0.026 0.000 1.034 246 T HN 0.648 nan 8.240 nan 0.000 0.467 247 A N 1.997 124.780 122.820 -0.061 0.000 2.371 247 A HA 0.830 5.150 4.320 -0.000 0.000 0.311 247 A C -0.253 177.301 177.584 -0.050 0.000 1.068 247 A CA -0.817 51.178 52.037 -0.070 0.000 0.744 247 A CB 1.254 20.202 19.000 -0.088 0.000 1.239 247 A HN 0.889 nan 8.150 nan 0.000 0.435 248 S N 2.442 118.108 115.700 -0.055 0.000 2.594 248 S HA 0.794 5.264 4.470 -0.000 0.000 0.296 248 S C -0.917 173.706 174.600 0.039 0.000 1.124 248 S CA -0.532 57.654 58.200 -0.023 0.000 1.011 248 S CB 0.541 63.676 63.200 -0.108 0.000 1.016 248 S HN 0.660 nan 8.310 nan 0.000 0.485 249 L N 2.363 123.680 121.223 0.158 0.000 2.301 249 L HA 0.712 5.052 4.340 -0.000 0.000 0.264 249 L C -0.421 176.608 176.870 0.264 0.000 1.016 249 L CA -0.730 54.242 54.840 0.219 0.000 0.821 249 L CB 2.185 44.309 42.059 0.109 0.000 1.346 249 L HN 0.832 nan 8.230 nan 0.000 0.429 250 Q N 2.177 122.049 119.800 0.120 0.000 2.269 250 Q HA 0.415 4.755 4.340 -0.000 0.000 0.263 250 Q C -2.736 173.180 176.000 -0.140 0.000 0.983 250 Q CA -1.695 53.973 55.803 -0.225 0.000 0.777 250 Q CB 2.950 31.198 28.738 -0.817 0.000 1.273 250 Q HN 0.186 nan 8.270 nan 0.000 0.440 251 P HA -0.002 nan 4.420 nan 0.000 0.271 251 P C -0.785 176.296 177.300 -0.366 0.000 1.220 251 P CA -0.111 62.709 63.100 -0.467 0.000 0.768 251 P CB 1.095 32.382 31.700 -0.688 0.000 0.848 252 V N 4.267 123.971 119.914 -0.350 0.000 2.370 252 V HA 0.270 4.390 4.120 -0.000 0.000 0.279 252 V C -0.304 175.758 176.094 -0.054 0.000 1.029 252 V CA -0.625 61.561 62.300 -0.190 0.000 0.870 252 V CB -0.494 31.246 31.823 -0.138 0.000 0.984 252 V HN 0.658 nan 8.190 nan 0.000 0.451 253 N N 4.720 123.402 118.700 -0.030 0.000 2.689 253 N HA -0.149 4.591 4.740 -0.000 0.000 0.263 253 N C -2.759 172.820 175.510 0.116 0.000 0.987 253 N CA 0.876 53.941 53.050 0.025 0.000 0.782 253 N CB -1.481 37.014 38.487 0.013 0.000 0.903 253 N HN 0.619 nan 8.380 nan 0.000 0.547 254 P HA 0.134 nan 4.420 nan 0.000 0.269 254 P C -0.220 177.169 177.300 0.148 0.000 1.209 254 P CA -0.114 63.109 63.100 0.206 0.000 0.776 254 P CB 1.155 33.165 31.700 0.516 0.000 0.876 255 V N 4.870 124.899 119.914 0.191 0.000 2.409 255 V HA 0.456 4.576 4.120 -0.000 0.000 0.290 255 V C -1.329 174.889 176.094 0.207 0.000 1.017 255 V CA -0.651 61.658 62.300 0.015 0.000 0.841 255 V CB -0.109 31.611 31.823 -0.171 0.000 1.003 255 V HN 0.197 nan 8.190 nan 0.000 0.426 256 F N 6.578 126.359 119.950 -0.281 0.000 2.422 256 F HA 0.691 5.218 4.527 -0.000 0.000 0.333 256 F C 0.471 176.049 175.800 -0.371 0.000 1.095 256 F CA -1.485 56.294 58.000 -0.368 0.000 1.038 256 F CB 1.551 40.136 39.000 -0.691 0.000 1.156 256 F HN 0.706 nan 8.300 nan 0.000 0.483 257 N N -0.729 117.959 118.700 -0.021 0.000 2.823 257 N HA 0.468 5.208 4.740 -0.000 0.000 0.251 257 N C -0.401 175.199 175.510 0.150 0.000 1.392 257 N CA -0.542 52.536 53.050 0.048 0.000 0.864 257 N CB 2.036 40.519 38.487 -0.008 0.000 1.481 257 N HN 0.840 nan 8.380 nan 0.000 0.508 258 G N 0.370 109.297 108.800 0.211 0.000 2.623 258 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.281 258 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.281 258 G C -0.609 174.489 174.900 0.330 0.000 1.087 258 G CA 0.021 45.259 45.100 0.229 0.000 1.244 258 G HN 0.757 nan 8.290 nan 0.000 0.544 259 L N 1.808 123.192 121.223 0.268 0.000 2.375 259 L HA 0.913 5.253 4.340 -0.000 0.000 0.271 259 L C 1.045 177.897 176.870 -0.029 0.000 1.107 259 L CA -0.490 54.356 54.840 0.009 0.000 0.806 259 L CB 0.801 42.785 42.059 -0.124 0.000 1.146 259 L HN 0.829 nan 8.230 nan 0.000 0.447 260 R N 2.114 122.539 120.500 -0.125 0.000 2.939 260 R HA 0.199 4.539 4.340 -0.000 0.000 0.092 260 R C -1.205 175.055 176.300 -0.066 0.000 0.560 260 R CA -0.071 55.970 56.100 -0.098 0.000 0.371 260 R CB 0.497 30.698 30.300 -0.166 0.000 0.313 260 R HN 0.783 nan 8.270 nan 0.000 0.321 261 H N 0.124 119.167 119.070 -0.045 0.000 2.596 261 H HA 0.494 5.050 4.556 -0.000 0.000 0.240 261 H C -1.494 173.821 175.328 -0.021 0.000 1.406 261 H CA -0.187 55.841 56.048 -0.034 0.000 1.504 261 H CB 0.283 30.026 29.762 -0.031 0.000 1.688 261 H HN 0.722 nan 8.280 nan 0.000 0.546 262 E N 1.045 121.289 120.200 0.073 0.000 3.730 262 E HA -0.177 4.173 4.350 -0.000 0.000 0.210 262 E C -0.718 175.928 176.600 0.077 0.000 2.009 262 E CA 0.981 57.430 56.400 0.081 0.000 0.925 262 E CB -0.591 29.162 29.700 0.088 0.000 0.994 262 E HN 0.785 nan 8.360 nan 0.000 0.339 263 T N 2.862 117.444 114.554 0.046 0.000 2.939 263 T HA 0.161 4.511 4.350 -0.000 0.000 0.319 263 T C 0.051 174.775 174.700 0.040 0.000 1.082 263 T CA 0.340 62.438 62.100 -0.003 0.000 1.133 263 T CB 0.990 69.852 68.868 -0.009 0.000 1.019 263 T HN 0.539 nan 8.240 nan 0.000 0.548 264 V N 5.890 125.812 119.914 0.014 0.000 2.327 264 V HA 0.745 4.865 4.120 -0.000 0.000 0.272 264 V C -0.625 175.482 176.094 0.022 0.000 1.019 264 V CA -0.335 61.983 62.300 0.030 0.000 0.814 264 V CB -0.768 31.078 31.823 0.038 0.000 1.040 264 V HN 0.869 nan 8.190 nan 0.000 0.440 265 I N 4.554 125.146 120.570 0.038 0.000 1.839 265 I HA 0.385 4.555 4.170 -0.000 0.000 0.318 265 I C -0.167 175.996 176.117 0.077 0.000 2.869 265 I CA 0.556 61.887 61.300 0.051 0.000 1.008 265 I CB 0.725 38.755 38.000 0.050 0.000 2.260 265 I HN 0.549 nan 8.210 nan 0.000 0.668 266 A N 5.482 128.355 122.820 0.088 0.000 2.710 266 A HA 0.211 4.531 4.320 -0.000 0.000 0.212 266 A C 0.501 178.154 177.584 0.114 0.000 1.358 266 A CA 0.308 52.414 52.037 0.115 0.000 1.048 266 A CB 0.183 19.236 19.000 0.089 0.000 1.345 266 A HN 0.726 nan 8.150 nan 0.000 0.583 267 Q N 0.000 119.852 119.800 0.086 0.000 2.315 267 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 267 Q CA 0.000 55.846 55.803 0.071 0.000 1.022 267 Q CB 0.000 28.771 28.738 0.054 0.000 1.108 267 Q HN 0.000 nan 8.270 nan 0.000 0.481