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 1ib4_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATTcTFSGSN GASSASKSKT ScSTIVLSNV AVPSGTTLDL TKLNDGTHVI DATA SEQUENCE FSGETTFGYK EWSGPLISVS GSDLTITGAS GHSINGDGSR WWDGEGGNGG DATA SEQUENCE KTKPKFFAAH SLTNSVISGL KIVNSPVQVF SVAGSDYLTL KDITIDNSDG DATA SEQUENCE DDNGGHNTDA FDIGTSTYVT ISGATVYNQD DcVAVNSGEN IYFSGGYcSG DATA SEQUENCE GHGLSIGSVG GRSDNTVKNV TFVDSTIINS DNGVRIKTNI DTTGSVSDVT DATA SEQUENCE YKDITLTSIA KYGIVVQQNY GDTSSTPTTG VPITDFVLDN VHGSVVSSGT DATA SEQUENCE NILIScGSGS cSDWTWTDVS VSGGKTSSKc TNVPSGASc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.569 177.584 -0.025 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 2 T N 0.922 115.465 114.554 -0.018 0.000 2.832 2 T HA 0.554 4.904 4.350 -0.000 0.000 0.296 2 T C -0.274 174.408 174.700 -0.031 0.000 0.968 2 T CA 0.497 62.583 62.100 -0.023 0.000 1.107 2 T CB 0.828 69.688 68.868 -0.013 0.000 0.916 2 T HN 0.496 nan 8.240 nan 0.000 0.517 3 T N 3.367 117.890 114.554 -0.051 0.000 2.756 3 T HA 0.456 4.806 4.350 -0.000 0.000 0.290 3 T C -0.101 174.526 174.700 -0.122 0.000 0.985 3 T CA -0.614 61.444 62.100 -0.069 0.000 0.955 3 T CB -0.034 68.793 68.868 -0.069 0.000 0.930 3 T HN 0.847 nan 8.240 nan 0.000 0.451 4 c N 3.291 121.792 118.600 -0.164 0.000 2.355 4 c HA 0.739 5.309 4.570 -0.000 0.000 0.332 4 c C 0.751 174.502 174.090 -0.564 0.000 1.255 4 c CA -0.777 55.321 56.329 -0.385 0.000 1.792 4 c CB 0.898 43.155 42.510 -0.422 0.000 2.300 4 c HN 0.821 nan 8.230 nan 0.000 0.515 5 T N 3.009 117.163 114.554 -0.667 0.000 2.792 5 T HA 0.657 5.007 4.350 -0.000 0.000 0.280 5 T C -0.848 173.457 174.700 -0.658 0.000 0.990 5 T CA -0.018 61.780 62.100 -0.503 0.000 0.960 5 T CB 0.421 69.148 68.868 -0.235 0.000 0.939 5 T HN 0.430 nan 8.240 nan 0.000 0.439 6 F N 1.587 121.519 119.950 -0.031 0.000 2.563 6 F HA 0.743 5.270 4.527 -0.000 0.000 0.316 6 F C 0.669 176.454 175.800 -0.025 0.000 1.076 6 F CA -0.819 57.163 58.000 -0.029 0.000 0.921 6 F CB 2.187 41.165 39.000 -0.037 0.000 1.209 6 F HN 0.648 nan 8.300 nan 0.000 0.462 7 S N 0.542 116.337 115.700 0.158 0.000 2.688 7 S HA 0.895 5.365 4.470 -0.000 0.000 0.275 7 S C -0.295 174.341 174.600 0.060 0.000 1.175 7 S CA -0.407 57.843 58.200 0.083 0.000 0.818 7 S CB 1.163 64.392 63.200 0.049 0.000 1.157 7 S HN 1.904 nan 8.310 nan 0.000 0.482 8 G N 1.340 110.162 108.800 0.036 0.000 2.692 8 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.248 8 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.248 8 G C 0.809 175.714 174.900 0.008 0.000 1.340 8 G CA 0.835 45.947 45.100 0.020 0.000 0.896 8 G HN 2.214 nan 8.290 nan 0.000 0.570 9 S N -0.895 114.807 115.700 0.003 0.000 2.515 9 S HA 0.015 4.485 4.470 -0.000 0.000 0.231 9 S C 1.417 176.011 174.600 -0.010 0.000 0.987 9 S CA 1.608 59.803 58.200 -0.008 0.000 0.936 9 S CB -0.033 63.163 63.200 -0.006 0.000 0.766 9 S HN 0.678 nan 8.310 nan 0.000 0.528 10 N N 0.585 119.285 118.700 0.000 0.000 2.184 10 N HA 0.292 5.032 4.740 -0.000 0.000 0.206 10 N C 1.646 177.154 175.510 -0.004 0.000 1.151 10 N CA 0.381 53.428 53.050 -0.004 0.000 0.878 10 N CB 0.120 38.611 38.487 0.007 0.000 1.014 10 N HN 0.420 nan 8.380 nan 0.000 0.512 11 G N 0.963 109.773 108.800 0.017 0.000 2.469 11 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.219 11 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.219 11 G C 1.608 176.448 174.900 -0.100 0.000 1.150 11 G CA 1.078 46.200 45.100 0.038 0.000 0.763 11 G HN 0.368 nan 8.290 nan 0.000 0.561 12 A N 0.345 123.110 122.820 -0.091 0.000 1.933 12 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 12 A C 2.647 180.134 177.584 -0.162 0.000 1.175 12 A CA 2.354 54.318 52.037 -0.123 0.000 0.628 12 A CB -0.785 18.177 19.000 -0.062 0.000 0.814 12 A HN 0.439 nan 8.150 nan 0.000 0.444 13 S N -0.719 114.907 115.700 -0.123 0.000 2.355 13 S HA -0.120 4.350 4.470 -0.000 0.000 0.222 13 S C 2.312 176.810 174.600 -0.170 0.000 1.031 13 S CA 1.783 59.913 58.200 -0.116 0.000 0.993 13 S CB -0.420 62.739 63.200 -0.070 0.000 0.859 13 S HN 0.567 nan 8.310 nan 0.000 0.453 14 S N 1.381 116.968 115.700 -0.189 0.000 2.353 14 S HA -0.096 4.374 4.470 -0.000 0.000 0.222 14 S C 2.235 176.430 174.600 -0.675 0.000 1.035 14 S CA 1.302 59.358 58.200 -0.239 0.000 1.025 14 S CB -0.842 62.355 63.200 -0.005 0.000 0.902 14 S HN 0.716 nan 8.310 nan 0.000 0.440 15 A N 0.643 122.782 122.820 -1.136 0.000 1.917 15 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 15 A C 2.304 179.565 177.584 -0.539 0.000 1.182 15 A CA 2.205 53.453 52.037 -1.315 0.000 0.633 15 A CB -1.093 17.410 19.000 -0.829 0.000 0.819 15 A HN 0.490 nan 8.150 nan 0.000 0.448 16 S N -0.120 115.379 115.700 -0.335 0.000 2.402 16 S HA -0.168 4.302 4.470 -0.000 0.000 0.229 16 S C 2.012 176.535 174.600 -0.129 0.000 1.021 16 S CA 1.721 59.815 58.200 -0.177 0.000 0.974 16 S CB -0.318 62.808 63.200 -0.123 0.000 0.800 16 S HN 0.785 nan 8.310 nan 0.000 0.484 17 K N -0.602 119.718 120.400 -0.133 0.000 2.314 17 K HA 0.258 4.578 4.320 -0.000 0.000 0.198 17 K C 1.440 178.021 176.600 -0.032 0.000 1.045 17 K CA 1.110 57.359 56.287 -0.064 0.000 0.988 17 K CB -0.095 32.378 32.500 -0.044 0.000 0.783 17 K HN 0.153 nan 8.250 nan 0.000 0.484 18 S N 1.040 116.715 115.700 -0.041 0.000 2.539 18 S HA 0.074 4.544 4.470 -0.000 0.000 0.221 18 S C 1.048 175.703 174.600 0.093 0.000 0.987 18 S CA -0.345 57.898 58.200 0.071 0.000 0.929 18 S CB 0.407 63.746 63.200 0.231 0.000 0.832 18 S HN 0.450 nan 8.310 nan 0.000 0.492 19 K N 1.675 122.085 120.400 0.016 0.000 2.147 19 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 19 K C 1.525 178.159 176.600 0.057 0.000 1.049 19 K CA 1.851 58.164 56.287 0.044 0.000 0.936 19 K CB -1.069 31.422 32.500 -0.015 0.000 0.722 19 K HN 0.341 nan 8.250 nan 0.000 0.446 20 T N -2.056 112.522 114.554 0.039 0.000 3.215 20 T HA 0.138 4.488 4.350 -0.000 0.000 0.254 20 T C 1.168 175.894 174.700 0.044 0.000 1.149 20 T CA 0.220 62.343 62.100 0.038 0.000 1.042 20 T CB 0.130 69.014 68.868 0.026 0.000 0.966 20 T HN 0.116 nan 8.240 nan 0.000 0.534 21 S N 0.030 115.765 115.700 0.058 0.000 2.629 21 S HA 0.331 4.801 4.470 -0.000 0.000 0.236 21 S C 0.159 174.793 174.600 0.058 0.000 1.010 21 S CA -0.634 57.598 58.200 0.054 0.000 0.981 21 S CB 0.140 63.375 63.200 0.058 0.000 0.919 21 S HN 0.620 nan 8.310 nan 0.000 0.514 22 c N 0.814 119.458 118.600 0.073 0.000 2.396 22 c HA 0.527 5.097 4.570 -0.000 0.000 0.321 22 c C 1.805 175.932 174.090 0.061 0.000 1.233 22 c CA -0.734 55.637 56.329 0.069 0.000 1.440 22 c CB 1.009 43.592 42.510 0.120 0.000 2.110 22 c HN 0.416 nan 8.230 nan 0.000 0.473 23 S N 1.721 117.445 115.700 0.041 0.000 2.371 23 S HA -0.023 4.447 4.470 -0.000 0.000 0.224 23 S C 0.797 175.439 174.600 0.070 0.000 1.029 23 S CA 1.372 59.600 58.200 0.047 0.000 0.978 23 S CB 0.085 63.294 63.200 0.015 0.000 0.833 23 S HN 0.877 nan 8.310 nan 0.000 0.466 24 T N 1.646 116.226 114.554 0.043 0.000 2.824 24 T HA 0.593 4.943 4.350 -0.000 0.000 0.282 24 T C -0.859 173.868 174.700 0.045 0.000 0.993 24 T CA -0.366 61.769 62.100 0.058 0.000 0.967 24 T CB 1.492 70.366 68.868 0.010 0.000 0.960 24 T HN 0.133 nan 8.240 nan 0.000 0.441 25 I N 3.151 123.763 120.570 0.070 0.000 2.382 25 I HA 0.382 4.552 4.170 -0.000 0.000 0.285 25 I C -0.512 175.622 176.117 0.029 0.000 1.007 25 I CA -0.920 60.437 61.300 0.094 0.000 1.142 25 I CB 1.566 39.664 38.000 0.163 0.000 1.289 25 I HN 0.269 nan 8.210 nan 0.000 0.453 26 V N 7.729 127.635 119.914 -0.012 0.000 2.370 26 V HA 0.364 4.484 4.120 -0.000 0.000 0.279 26 V C 0.028 176.128 176.094 0.009 0.000 1.029 26 V CA -0.474 61.806 62.300 -0.033 0.000 0.870 26 V CB 1.417 33.208 31.823 -0.054 0.000 0.984 26 V HN 0.468 nan 8.190 nan 0.000 0.451 27 L N 4.348 125.556 121.223 -0.025 0.000 2.277 27 L HA 0.506 4.845 4.340 -0.000 0.000 0.284 27 L C 0.251 177.149 176.870 0.047 0.000 1.028 27 L CA 0.147 54.995 54.840 0.013 0.000 0.835 27 L CB 1.512 43.500 42.059 -0.118 0.000 1.215 27 L HN 0.580 nan 8.230 nan 0.000 0.425 28 S N 3.306 119.043 115.700 0.062 0.000 2.566 28 S HA 0.335 4.804 4.470 -0.000 0.000 0.324 28 S C 0.060 174.700 174.600 0.068 0.000 1.081 28 S CA -0.553 57.687 58.200 0.067 0.000 1.105 28 S CB 0.190 63.416 63.200 0.043 0.000 0.981 28 S HN 0.726 nan 8.310 nan 0.000 0.464 29 N N 1.883 120.632 118.700 0.081 0.000 2.705 29 N HA -0.130 4.610 4.740 -0.000 0.000 0.255 29 N C -0.545 174.987 175.510 0.036 0.000 1.008 29 N CA 0.532 53.618 53.050 0.059 0.000 0.742 29 N CB -1.247 37.267 38.487 0.046 0.000 0.906 29 N HN 0.371 nan 8.380 nan 0.000 0.541 30 V N 0.146 120.080 119.914 0.033 0.000 2.583 30 V HA 0.526 4.646 4.120 -0.000 0.000 0.287 30 V C 0.927 176.977 176.094 -0.074 0.000 1.051 30 V CA -0.451 61.846 62.300 -0.004 0.000 1.010 30 V CB 1.637 33.461 31.823 0.002 0.000 0.988 30 V HN 0.452 nan 8.190 nan 0.000 0.478 31 A N 5.158 127.935 122.820 -0.072 0.000 2.328 31 A HA 0.655 4.975 4.320 -0.000 0.000 0.318 31 A C -0.488 177.038 177.584 -0.096 0.000 1.347 31 A CA -0.500 51.475 52.037 -0.103 0.000 0.842 31 A CB 0.641 19.613 19.000 -0.047 0.000 1.148 31 A HN 0.659 nan 8.150 nan 0.000 0.499 32 V N 4.446 124.260 119.914 -0.166 0.000 2.479 32 V HA 0.153 4.272 4.120 -0.000 0.000 0.281 32 V C -1.933 174.173 176.094 0.019 0.000 1.031 32 V CA -1.041 61.223 62.300 -0.061 0.000 1.038 32 V CB 0.235 32.052 31.823 -0.010 0.000 0.981 32 V HN 0.716 nan 8.190 nan 0.000 0.478 33 P HA 0.064 nan 4.420 nan 0.000 0.268 33 P C 0.119 177.418 177.300 -0.002 0.000 1.208 33 P CA -0.035 63.059 63.100 -0.010 0.000 0.777 33 P CB 0.274 31.947 31.700 -0.046 0.000 0.875 34 S N 0.664 116.354 115.700 -0.017 0.000 2.568 34 S HA 0.332 4.801 4.470 -0.000 0.000 0.282 34 S C 1.345 175.768 174.600 -0.295 0.000 1.338 34 S CA 0.257 58.428 58.200 -0.048 0.000 1.045 34 S CB -0.575 62.603 63.200 -0.035 0.000 0.873 34 S HN 1.013 nan 8.310 nan 0.000 0.516 35 G N 1.430 109.855 108.800 -0.623 0.000 2.168 35 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.263 35 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.263 35 G C 0.230 174.240 174.900 -1.483 0.000 0.977 35 G CA 0.577 44.742 45.100 -1.559 0.000 0.659 35 G HN 1.803 nan 8.290 nan 0.000 0.533 36 T N -2.066 112.089 114.554 -0.665 0.000 2.885 36 T HA 0.678 5.028 4.350 -0.000 0.000 0.285 36 T C -0.118 174.635 174.700 0.089 0.000 1.019 36 T CA 0.113 62.021 62.100 -0.319 0.000 1.010 36 T CB 2.320 71.098 68.868 -0.151 0.000 1.022 36 T HN 0.262 nan 8.240 nan 0.000 0.466 37 T N 3.130 117.786 114.554 0.171 0.000 2.817 37 T HA 0.312 4.662 4.350 -0.000 0.000 0.293 37 T C 0.343 175.111 174.700 0.113 0.000 0.964 37 T CA -0.682 61.555 62.100 0.229 0.000 1.085 37 T CB 0.454 69.434 68.868 0.187 0.000 0.921 37 T HN 0.603 nan 8.240 nan 0.000 0.502 38 L N 4.061 125.363 121.223 0.131 0.000 2.536 38 L HA 0.106 4.446 4.340 -0.000 0.000 0.282 38 L C 0.148 177.027 176.870 0.015 0.000 1.174 38 L CA -0.120 54.768 54.840 0.081 0.000 0.989 38 L CB -0.101 42.055 42.059 0.162 0.000 1.311 38 L HN 0.615 nan 8.230 nan 0.000 0.455 39 D N 4.822 125.215 120.400 -0.011 0.000 2.441 39 D HA 0.118 4.758 4.640 -0.000 0.000 0.221 39 D C 0.004 176.281 176.300 -0.038 0.000 1.156 39 D CA -0.317 53.669 54.000 -0.023 0.000 0.896 39 D CB 1.018 41.807 40.800 -0.017 0.000 1.028 39 D HN 0.287 nan 8.370 nan 0.000 0.509 40 L N 3.825 125.030 121.223 -0.031 0.000 3.094 40 L HA 0.180 4.520 4.340 -0.000 0.000 0.254 40 L C 0.778 177.652 176.870 0.006 0.000 1.298 40 L CA -0.200 54.630 54.840 -0.017 0.000 1.050 40 L CB -0.109 41.948 42.059 -0.003 0.000 1.420 40 L HN 0.325 nan 8.230 nan 0.000 0.548 41 T N -3.307 111.249 114.554 0.003 0.000 2.874 41 T HA 0.362 4.712 4.350 -0.000 0.000 0.281 41 T C 0.667 175.382 174.700 0.027 0.000 0.994 41 T CA -0.668 61.446 62.100 0.022 0.000 1.015 41 T CB 0.817 69.699 68.868 0.023 0.000 1.028 41 T HN 0.258 nan 8.240 nan 0.000 0.523 42 K N 0.516 120.939 120.400 0.038 0.000 3.077 42 K HA -0.144 4.176 4.320 -0.000 0.000 0.264 42 K C -0.126 176.495 176.600 0.035 0.000 1.008 42 K CA 0.035 56.344 56.287 0.037 0.000 0.740 42 K CB -1.883 30.634 32.500 0.029 0.000 1.273 42 K HN 0.546 nan 8.250 nan 0.000 0.477 43 L N 0.948 122.196 121.223 0.041 0.000 2.467 43 L HA 0.075 4.415 4.340 -0.000 0.000 0.270 43 L C 1.119 178.015 176.870 0.043 0.000 1.205 43 L CA -0.457 54.408 54.840 0.042 0.000 0.828 43 L CB 0.192 42.281 42.059 0.050 0.000 1.101 43 L HN 0.161 nan 8.230 nan 0.000 0.479 44 N N 0.971 119.696 118.700 0.043 0.000 2.479 44 N HA -0.020 4.720 4.740 -0.000 0.000 0.257 44 N C -0.457 175.080 175.510 0.045 0.000 1.232 44 N CA -0.275 52.800 53.050 0.041 0.000 0.920 44 N CB 0.288 38.799 38.487 0.040 0.000 1.105 44 N HN 0.500 nan 8.380 nan 0.000 0.444 45 D N 0.210 120.634 120.400 0.039 0.000 2.772 45 D HA 0.067 4.707 4.640 -0.000 0.000 0.227 45 D C 1.190 177.519 176.300 0.048 0.000 1.114 45 D CA 1.879 55.902 54.000 0.038 0.000 0.832 45 D CB -0.057 40.761 40.800 0.030 0.000 1.154 45 D HN 0.724 nan 8.370 nan 0.000 0.514 46 G N 2.458 111.288 108.800 0.051 0.000 2.157 46 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.248 46 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.248 46 G C 0.604 175.580 174.900 0.127 0.000 0.979 46 G CA 0.317 45.464 45.100 0.077 0.000 0.650 46 G HN 0.707 nan 8.290 nan 0.000 0.529 47 T N 1.149 115.759 114.554 0.095 0.000 2.930 47 T HA 0.411 4.761 4.350 -0.000 0.000 0.306 47 T C 0.035 174.810 174.700 0.125 0.000 1.045 47 T CA 0.393 62.566 62.100 0.123 0.000 1.134 47 T CB 0.626 69.543 68.868 0.083 0.000 0.961 47 T HN 0.352 nan 8.240 nan 0.000 0.545 48 H N 1.046 120.135 119.070 0.032 0.000 2.488 48 H HA 0.533 5.089 4.556 -0.000 0.000 0.322 48 H C -0.444 174.899 175.328 0.025 0.000 1.078 48 H CA -0.331 55.736 56.048 0.032 0.000 1.260 48 H CB 0.839 30.613 29.762 0.021 0.000 1.425 48 H HN 0.261 nan 8.280 nan 0.000 0.471 49 V N 6.051 126.013 119.914 0.078 0.000 2.459 49 V HA 0.358 4.478 4.120 -0.000 0.000 0.295 49 V C -0.118 175.985 176.094 0.015 0.000 1.029 49 V CA -0.614 61.699 62.300 0.022 0.000 0.874 49 V CB 1.376 33.199 31.823 -0.001 0.000 0.985 49 V HN 0.643 nan 8.190 nan 0.000 0.438 50 I N 4.739 125.278 120.570 -0.052 0.000 2.439 50 I HA 0.435 4.604 4.170 -0.000 0.000 0.285 50 I C -0.946 175.098 176.117 -0.121 0.000 1.021 50 I CA -0.320 60.967 61.300 -0.022 0.000 1.091 50 I CB 1.677 39.689 38.000 0.019 0.000 1.242 50 I HN 0.389 nan 8.210 nan 0.000 0.439 51 F N 4.414 124.346 119.950 -0.031 0.000 2.445 51 F HA 0.389 4.916 4.527 -0.000 0.000 0.359 51 F C 0.874 176.639 175.800 -0.058 0.000 1.101 51 F CA 0.271 58.255 58.000 -0.027 0.000 1.177 51 F CB 1.279 40.263 39.000 -0.028 0.000 1.110 51 F HN 0.408 nan 8.300 nan 0.000 0.522 52 S N 2.198 118.015 115.700 0.195 0.000 2.632 52 S HA 0.797 5.267 4.470 -0.000 0.000 0.289 52 S C 0.202 174.923 174.600 0.203 0.000 1.115 52 S CA 0.052 58.362 58.200 0.182 0.000 0.889 52 S CB 1.236 64.497 63.200 0.102 0.000 1.116 52 S HN 1.257 nan 8.310 nan 0.000 0.486 53 G N 2.099 111.008 108.800 0.181 0.000 2.578 53 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.284 53 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.284 53 G C -0.349 174.654 174.900 0.171 0.000 1.283 53 G CA 0.605 45.791 45.100 0.144 0.000 0.944 53 G HN 0.984 nan 8.290 nan 0.000 0.558 54 E N -0.242 120.033 120.200 0.124 0.000 2.151 54 E HA 0.561 4.911 4.350 -0.000 0.000 0.275 54 E C -0.434 176.230 176.600 0.107 0.000 0.936 54 E CA -0.364 56.108 56.400 0.121 0.000 0.777 54 E CB 0.863 30.613 29.700 0.082 0.000 1.108 54 E HN 0.433 nan 8.360 nan 0.000 0.401 55 T N 3.527 118.163 114.554 0.136 0.000 2.771 55 T HA 0.335 4.685 4.350 -0.000 0.000 0.291 55 T C -0.154 174.488 174.700 -0.097 0.000 0.954 55 T CA -0.452 61.668 62.100 0.034 0.000 1.045 55 T CB 1.107 70.069 68.868 0.157 0.000 0.917 55 T HN 0.597 nan 8.240 nan 0.000 0.484 56 T N 0.243 114.627 114.554 -0.282 0.000 2.907 56 T HA 0.821 5.171 4.350 -0.000 0.000 0.290 56 T C -1.055 173.297 174.700 -0.580 0.000 1.066 56 T CA -0.887 61.074 62.100 -0.232 0.000 1.012 56 T CB 1.149 70.004 68.868 -0.023 0.000 1.184 56 T HN 0.336 nan 8.240 nan 0.000 0.522 57 F N -0.308 119.706 119.950 0.106 0.000 2.556 57 F HA 0.644 5.171 4.527 -0.000 0.000 0.314 57 F C 1.012 176.906 175.800 0.158 0.000 1.106 57 F CA -1.016 57.055 58.000 0.119 0.000 0.911 57 F CB 1.903 40.964 39.000 0.102 0.000 1.190 57 F HN 1.012 nan 8.300 nan 0.000 0.448 58 G N 1.110 110.073 108.800 0.273 0.000 2.432 58 G HA2 0.080 4.040 3.960 -0.000 0.000 0.239 58 G HA3 0.080 4.040 3.960 -0.000 0.000 0.239 58 G C -1.360 173.709 174.900 0.282 0.000 1.291 58 G CA -0.082 45.137 45.100 0.199 0.000 0.863 58 G HN 0.654 nan 8.290 nan 0.000 0.560 59 Y N 1.747 122.081 120.300 0.058 0.000 2.319 59 Y HA 0.542 5.092 4.550 -0.000 0.000 0.328 59 Y C 0.400 176.322 175.900 0.037 0.000 1.133 59 Y CA -0.108 57.959 58.100 -0.056 0.000 1.265 59 Y CB 0.843 39.095 38.460 -0.346 0.000 1.218 59 Y HN 0.524 nan 8.280 nan 0.000 0.508 60 K N 4.057 124.083 120.400 -0.625 0.000 2.610 60 K HA 0.163 4.483 4.320 -0.000 0.000 0.278 60 K C -1.628 174.896 176.600 -0.127 0.000 0.964 60 K CA -0.689 55.325 56.287 -0.455 0.000 0.859 60 K CB 1.483 33.884 32.500 -0.164 0.000 1.434 60 K HN 0.748 nan 8.250 nan 0.000 0.410 61 E N 4.041 124.190 120.200 -0.085 0.000 1.932 61 E HA 0.124 4.474 4.350 -0.000 0.000 0.275 61 E C -0.813 175.979 176.600 0.321 0.000 1.159 61 E CA -0.089 56.434 56.400 0.205 0.000 0.905 61 E CB 0.403 30.177 29.700 0.125 0.000 1.059 61 E HN 0.340 nan 8.360 nan 0.000 0.400 62 W N 0.753 122.064 121.300 0.019 0.000 2.988 62 W HA 0.282 4.942 4.660 -0.000 0.000 0.355 62 W C -0.502 175.965 176.519 -0.085 0.000 1.233 62 W CA -1.122 56.202 57.345 -0.036 0.000 1.176 62 W CB 0.299 29.731 29.460 -0.047 0.000 1.477 62 W HN -0.026 nan 8.180 nan 0.000 0.582 63 S N 0.470 116.044 115.700 -0.210 0.000 2.558 63 S HA 0.387 4.857 4.470 -0.000 0.000 0.217 63 S C 0.971 175.096 174.600 -0.792 0.000 0.975 63 S CA 1.118 59.073 58.200 -0.408 0.000 0.912 63 S CB -0.335 62.768 63.200 -0.162 0.000 0.776 63 S HN 1.264 nan 8.310 nan 0.000 0.526 64 G N 2.373 110.198 108.800 -1.625 0.000 2.698 64 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.225 64 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.225 64 G C -3.154 171.319 174.900 -0.712 0.000 1.345 64 G CA -0.736 43.401 45.100 -1.604 0.000 0.871 64 G HN 0.240 nan 8.290 nan 0.000 0.540 65 P HA 0.520 nan 4.420 nan 0.000 0.282 65 P C 0.878 177.943 177.300 -0.391 0.000 1.259 65 P CA -0.696 62.135 63.100 -0.447 0.000 0.826 65 P CB 1.235 32.776 31.700 -0.266 0.000 1.064 66 L N 1.143 122.067 121.223 -0.499 0.000 2.056 66 L HA 0.067 4.407 4.340 -0.000 0.000 0.207 66 L C 1.163 177.956 176.870 -0.129 0.000 1.078 66 L CA 1.600 56.179 54.840 -0.434 0.000 0.749 66 L CB -0.680 40.656 42.059 -1.206 0.000 0.901 66 L HN 0.388 nan 8.230 nan 0.000 0.433 67 I N -1.893 118.549 120.570 -0.213 0.000 2.569 67 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 67 I C -0.411 175.472 176.117 -0.391 0.000 1.088 67 I CA -0.300 60.859 61.300 -0.234 0.000 1.047 67 I CB 2.093 39.883 38.000 -0.349 0.000 1.237 67 I HN -0.257 nan 8.210 nan 0.000 0.421 68 S N 4.711 120.246 115.700 -0.275 0.000 2.571 68 S HA 0.822 5.292 4.470 -0.000 0.000 0.284 68 S C -1.137 173.378 174.600 -0.142 0.000 1.128 68 S CA -0.436 57.627 58.200 -0.229 0.000 0.970 68 S CB 1.588 64.713 63.200 -0.127 0.000 1.039 68 S HN 0.323 nan 8.310 nan 0.000 0.485 69 V N 3.607 123.481 119.914 -0.067 0.000 2.709 69 V HA 0.854 4.974 4.120 -0.000 0.000 0.308 69 V C -0.418 175.733 176.094 0.096 0.000 1.062 69 V CA -0.766 61.566 62.300 0.053 0.000 0.901 69 V CB 1.784 33.707 31.823 0.167 0.000 1.003 69 V HN 0.968 nan 8.190 nan 0.000 0.425 70 S N 1.777 117.530 115.700 0.089 0.000 2.564 70 S HA 1.039 5.509 4.470 -0.000 0.000 0.274 70 S C -0.333 174.319 174.600 0.086 0.000 1.124 70 S CA -0.060 58.200 58.200 0.101 0.000 0.869 70 S CB 2.259 65.515 63.200 0.093 0.000 1.105 70 S HN 2.237 nan 8.310 nan 0.000 0.472 71 G N 0.631 109.482 108.800 0.086 0.000 2.369 71 G HA2 0.410 4.370 3.960 -0.000 0.000 0.293 71 G HA3 0.410 4.370 3.960 -0.000 0.000 0.293 71 G C -1.307 173.634 174.900 0.068 0.000 1.301 71 G CA -0.524 44.618 45.100 0.069 0.000 0.913 71 G HN 1.134 nan 8.290 nan 0.000 0.540 72 S N 0.336 116.068 115.700 0.054 0.000 2.537 72 S HA 0.604 5.074 4.470 -0.000 0.000 0.301 72 S C -0.313 174.308 174.600 0.035 0.000 1.092 72 S CA -0.105 58.123 58.200 0.046 0.000 1.048 72 S CB 1.590 64.812 63.200 0.037 0.000 1.053 72 S HN 0.845 nan 8.310 nan 0.000 0.501 73 D N 1.044 121.459 120.400 0.025 0.000 2.702 73 D HA -0.156 4.484 4.640 -0.000 0.000 0.233 73 D C -0.505 175.794 176.300 -0.001 0.000 1.164 73 D CA 0.688 54.693 54.000 0.008 0.000 0.638 73 D CB -1.334 39.471 40.800 0.008 0.000 1.041 73 D HN 0.378 nan 8.370 nan 0.000 0.422 74 L N -0.103 121.122 121.223 0.003 0.000 2.395 74 L HA 0.349 4.688 4.340 -0.000 0.000 0.269 74 L C 1.016 177.830 176.870 -0.094 0.000 1.133 74 L CA -0.025 54.800 54.840 -0.025 0.000 0.812 74 L CB 1.099 43.177 42.059 0.032 0.000 1.125 74 L HN -0.176 nan 8.230 nan 0.000 0.452 75 T N 3.462 117.875 114.554 -0.235 0.000 2.815 75 T HA 0.600 4.950 4.350 -0.000 0.000 0.289 75 T C -0.253 174.366 174.700 -0.136 0.000 1.000 75 T CA -0.250 61.685 62.100 -0.275 0.000 0.958 75 T CB 0.907 69.407 68.868 -0.613 0.000 0.944 75 T HN 0.281 nan 8.240 nan 0.000 0.442 76 I N 3.999 124.575 120.570 0.010 0.000 2.382 76 I HA 0.480 4.650 4.170 -0.000 0.000 0.285 76 I C 0.531 176.737 176.117 0.148 0.000 1.007 76 I CA -0.617 60.765 61.300 0.136 0.000 1.142 76 I CB 1.545 39.706 38.000 0.267 0.000 1.289 76 I HN 0.666 nan 8.210 nan 0.000 0.453 77 T N 1.579 116.225 114.554 0.154 0.000 2.838 77 T HA 0.793 5.143 4.350 -0.000 0.000 0.292 77 T C -0.253 174.496 174.700 0.083 0.000 1.113 77 T CA -0.957 61.211 62.100 0.113 0.000 1.008 77 T CB 1.981 70.895 68.868 0.077 0.000 1.259 77 T HN 0.579 nan 8.240 nan 0.000 0.520 78 G N -0.105 108.667 108.800 -0.047 0.000 2.416 78 G HA2 0.657 4.617 3.960 -0.000 0.000 0.324 78 G HA3 0.657 4.617 3.960 -0.000 0.000 0.324 78 G C 0.016 174.838 174.900 -0.130 0.000 1.194 78 G CA -0.573 44.259 45.100 -0.447 0.000 0.922 78 G HN 1.081 nan 8.290 nan 0.000 0.467 79 A N 1.983 124.755 122.820 -0.080 0.000 2.466 79 A HA 0.531 4.851 4.320 -0.000 0.000 0.238 79 A C 1.247 178.955 177.584 0.205 0.000 1.074 79 A CA 0.290 52.377 52.037 0.083 0.000 0.774 79 A CB 0.017 19.071 19.000 0.089 0.000 1.015 79 A HN 1.875 nan 8.150 nan 0.000 0.498 80 S N 0.943 116.735 115.700 0.152 0.000 2.552 80 S HA 0.395 4.865 4.470 -0.000 0.000 0.289 80 S C 1.249 175.943 174.600 0.157 0.000 1.304 80 S CA 0.212 58.501 58.200 0.149 0.000 1.063 80 S CB 0.273 63.528 63.200 0.092 0.000 0.848 80 S HN 2.575 nan 8.310 nan 0.000 0.499 81 G N 1.922 110.802 108.800 0.134 0.000 2.189 81 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.267 81 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.267 81 G C 0.006 174.957 174.900 0.085 0.000 0.975 81 G CA 0.703 45.852 45.100 0.081 0.000 0.644 81 G HN 1.612 nan 8.290 nan 0.000 0.537 82 H N 0.237 119.356 119.070 0.083 0.000 2.679 82 H HA 0.689 5.245 4.556 -0.000 0.000 0.369 82 H C 0.418 175.801 175.328 0.091 0.000 1.178 82 H CA 0.150 56.260 56.048 0.103 0.000 1.419 82 H CB 1.199 31.050 29.762 0.147 0.000 1.458 82 H HN 0.729 nan 8.280 nan 0.000 0.605 83 S N 1.705 117.368 115.700 -0.062 0.000 2.556 83 S HA 0.471 4.941 4.470 -0.000 0.000 0.271 83 S C -1.047 173.629 174.600 0.126 0.000 1.135 83 S CA -1.090 57.031 58.200 -0.131 0.000 0.858 83 S CB 1.050 64.212 63.200 -0.063 0.000 1.114 83 S HN 0.664 nan 8.310 nan 0.000 0.468 84 I N 2.799 123.442 120.570 0.121 0.000 2.371 84 I HA 0.352 4.522 4.170 -0.000 0.000 0.282 84 I C -0.316 175.995 176.117 0.324 0.000 1.031 84 I CA -0.497 60.954 61.300 0.251 0.000 1.180 84 I CB 1.004 39.118 38.000 0.189 0.000 1.336 84 I HN 0.597 nan 8.210 nan 0.000 0.467 85 N N 4.705 123.617 118.700 0.354 0.000 2.462 85 N HA 0.244 4.984 4.740 -0.000 0.000 0.242 85 N C 0.902 176.695 175.510 0.472 0.000 1.010 85 N CA -0.129 53.115 53.050 0.324 0.000 0.939 85 N CB 1.823 40.430 38.487 0.201 0.000 1.127 85 N HN 0.706 nan 8.380 nan 0.000 0.509 86 G N 1.716 110.792 108.800 0.461 0.000 2.551 86 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 86 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 86 G C 0.391 175.436 174.900 0.243 0.000 1.137 86 G CA -0.016 45.263 45.100 0.299 0.000 0.798 86 G HN 0.711 nan 8.290 nan 0.000 0.536 87 D N -0.313 120.193 120.400 0.176 0.000 2.686 87 D HA -0.139 4.501 4.640 -0.000 0.000 0.235 87 D C 1.674 177.944 176.300 -0.050 0.000 1.160 87 D CA 0.897 54.934 54.000 0.061 0.000 0.645 87 D CB -1.247 39.612 40.800 0.099 0.000 1.039 87 D HN 0.284 nan 8.370 nan 0.000 0.423 88 G N -0.132 108.505 108.800 -0.270 0.000 2.535 88 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.218 88 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.218 88 G C 1.614 175.744 174.900 -1.284 0.000 1.122 88 G CA 1.125 45.868 45.100 -0.595 0.000 0.769 88 G HN 0.619 nan 8.290 nan 0.000 0.549 89 S N 0.585 115.542 115.700 -1.238 0.000 2.442 89 S HA -0.092 4.378 4.470 -0.000 0.000 0.236 89 S C 2.149 176.566 174.600 -0.305 0.000 1.007 89 S CA 0.818 58.588 58.200 -0.717 0.000 0.965 89 S CB -0.304 62.779 63.200 -0.195 0.000 0.773 89 S HN 0.491 nan 8.310 nan 0.000 0.504 90 R N -0.507 119.811 120.500 -0.303 0.000 2.193 90 R HA 0.031 4.370 4.340 -0.000 0.000 0.229 90 R C 1.630 177.720 176.300 -0.350 0.000 1.110 90 R CA 1.556 57.389 56.100 -0.445 0.000 0.988 90 R CB -0.164 29.688 30.300 -0.747 0.000 0.871 90 R HN 0.600 nan 8.270 nan 0.000 0.458 91 W N -1.225 120.012 121.300 -0.105 0.000 2.866 91 W HA 0.110 4.770 4.660 -0.000 0.000 0.258 91 W C -0.084 176.514 176.519 0.131 0.000 1.183 91 W CA -0.721 56.663 57.345 0.065 0.000 1.451 91 W CB -0.025 29.458 29.460 0.039 0.000 0.959 91 W HN -0.023 nan 8.180 nan 0.000 0.622 92 W N 3.909 125.389 121.300 0.300 0.000 2.443 92 W HA 0.037 4.697 4.660 -0.000 0.000 0.335 92 W C 0.642 177.234 176.519 0.121 0.000 1.382 92 W CA 0.330 57.785 57.345 0.183 0.000 1.305 92 W CB -0.408 29.137 29.460 0.142 0.000 1.283 92 W HN 0.137 nan 8.180 nan 0.000 0.567 93 D N -0.207 120.383 120.400 0.316 0.000 2.602 93 D HA 0.188 4.828 4.640 -0.000 0.000 0.265 93 D C 1.369 177.725 176.300 0.093 0.000 1.454 93 D CA 0.031 54.138 54.000 0.177 0.000 0.795 93 D CB -0.066 40.827 40.800 0.154 0.000 1.140 93 D HN 0.546 nan 8.370 nan 0.000 0.486 94 G N 0.620 109.460 108.800 0.067 0.000 2.179 94 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.260 94 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.260 94 G C 0.801 175.590 174.900 -0.185 0.000 0.977 94 G CA 0.523 45.581 45.100 -0.070 0.000 0.641 94 G HN 0.421 nan 8.290 nan 0.000 0.533 95 E N -0.038 120.137 120.200 -0.042 0.000 2.447 95 E HA 0.343 4.693 4.350 -0.000 0.000 0.204 95 E C 1.975 178.625 176.600 0.084 0.000 0.977 95 E CA 0.518 56.895 56.400 -0.040 0.000 0.950 95 E CB 0.517 30.233 29.700 0.027 0.000 0.975 95 E HN 1.195 nan 8.360 nan 0.000 0.496 96 G N 1.127 110.032 108.800 0.175 0.000 2.611 96 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.301 96 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.301 96 G C 0.889 175.883 174.900 0.156 0.000 1.233 96 G CA 0.072 45.315 45.100 0.238 0.000 0.993 96 G HN 0.412 nan 8.290 nan 0.000 0.553 97 G N 0.233 109.110 108.800 0.128 0.000 2.920 97 G HA2 0.094 4.054 3.960 -0.000 0.000 0.208 97 G HA3 0.094 4.054 3.960 -0.000 0.000 0.208 97 G C 1.236 176.179 174.900 0.072 0.000 1.159 97 G CA 1.320 46.463 45.100 0.071 0.000 0.784 97 G HN 0.847 nan 8.290 nan 0.000 0.535 98 N N -0.300 118.456 118.700 0.094 0.000 2.325 98 N HA 0.233 4.973 4.740 -0.000 0.000 0.182 98 N C 0.837 176.382 175.510 0.059 0.000 1.088 98 N CA 0.690 53.784 53.050 0.072 0.000 0.879 98 N CB 0.626 39.163 38.487 0.082 0.000 0.983 98 N HN 0.286 nan 8.380 nan 0.000 0.471 99 G N -1.332 107.507 108.800 0.065 0.000 2.427 99 G HA2 0.415 4.375 3.960 -0.000 0.000 0.306 99 G HA3 0.415 4.375 3.960 -0.000 0.000 0.306 99 G C -0.088 174.856 174.900 0.073 0.000 1.280 99 G CA -0.090 45.045 45.100 0.058 0.000 0.837 99 G HN 0.357 nan 8.290 nan 0.000 0.482 100 G N -0.304 108.537 108.800 0.068 0.000 2.582 100 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.288 100 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.288 100 G C 0.268 175.235 174.900 0.112 0.000 1.247 100 G CA 0.707 45.859 45.100 0.086 0.000 0.972 100 G HN 0.998 nan 8.290 nan 0.000 0.557 101 K N 0.717 121.210 120.400 0.155 0.000 2.436 101 K HA 0.382 4.702 4.320 -0.000 0.000 0.275 101 K C 0.394 177.112 176.600 0.196 0.000 0.999 101 K CA 0.523 56.931 56.287 0.201 0.000 0.980 101 K CB 0.304 32.984 32.500 0.300 0.000 0.919 101 K HN 0.457 nan 8.250 nan 0.000 0.484 102 T N 4.238 118.896 114.554 0.172 0.000 2.769 102 T HA 0.066 4.416 4.350 -0.000 0.000 0.293 102 T C -0.182 174.584 174.700 0.110 0.000 0.931 102 T CA -0.032 62.137 62.100 0.114 0.000 1.139 102 T CB 0.028 68.956 68.868 0.100 0.000 0.881 102 T HN 0.313 nan 8.240 nan 0.000 0.532 103 K N 5.017 125.385 120.400 -0.054 0.000 2.292 103 K HA 0.432 4.752 4.320 -0.000 0.000 0.257 103 K C -2.761 173.519 176.600 -0.534 0.000 0.940 103 K CA -2.239 53.839 56.287 -0.348 0.000 0.811 103 K CB 1.831 34.202 32.500 -0.215 0.000 1.120 103 K HN 0.273 nan 8.250 nan 0.000 0.428 104 P HA 0.141 nan 4.420 nan 0.000 0.285 104 P C -0.828 176.032 177.300 -0.733 0.000 1.259 104 P CA -0.427 62.100 63.100 -0.955 0.000 0.794 104 P CB 0.801 31.680 31.700 -1.368 0.000 0.940 105 K N 2.290 122.359 120.400 -0.552 0.000 2.355 105 K HA 0.082 4.402 4.320 -0.000 0.000 0.270 105 K C 0.749 177.118 176.600 -0.384 0.000 1.003 105 K CA 0.019 56.094 56.287 -0.354 0.000 0.957 105 K CB 0.293 32.653 32.500 -0.233 0.000 0.939 105 K HN 0.406 nan 8.250 nan 0.000 0.482 106 F N 1.164 120.897 119.950 -0.362 0.000 2.104 106 F HA 0.056 4.583 4.527 -0.000 0.000 0.288 106 F C 0.494 176.118 175.800 -0.293 0.000 1.107 106 F CA 0.639 58.408 58.000 -0.385 0.000 1.208 106 F CB 0.308 39.096 39.000 -0.353 0.000 1.033 106 F HN 0.362 nan 8.300 nan 0.000 0.478 107 F N 0.864 120.768 119.950 -0.075 0.000 2.496 107 F HA 0.597 5.124 4.527 -0.000 0.000 0.341 107 F C -0.372 175.368 175.800 -0.100 0.000 1.134 107 F CA -1.467 56.461 58.000 -0.119 0.000 0.968 107 F CB 0.906 39.659 39.000 -0.413 0.000 1.205 107 F HN -0.060 nan 8.300 nan 0.000 0.436 108 A N 4.772 127.558 122.820 -0.057 0.000 2.316 108 A HA 0.692 5.012 4.320 -0.000 0.000 0.311 108 A C -0.217 177.323 177.584 -0.072 0.000 1.339 108 A CA -0.136 51.754 52.037 -0.245 0.000 0.960 108 A CB -0.216 18.459 19.000 -0.543 0.000 1.152 108 A HN 1.001 nan 8.150 nan 0.000 0.547 109 A N 4.242 127.187 122.820 0.207 0.000 3.000 109 A HA 0.582 4.902 4.320 -0.000 0.000 0.315 109 A C -0.412 177.404 177.584 0.386 0.000 1.434 109 A CA -0.418 51.831 52.037 0.354 0.000 1.108 109 A CB -0.350 18.915 19.000 0.442 0.000 1.171 109 A HN 0.816 nan 8.150 nan 0.000 0.524 110 H N 0.135 119.307 119.070 0.170 0.000 2.573 110 H HA 0.468 5.024 4.556 -0.000 0.000 0.351 110 H C 0.713 176.101 175.328 0.101 0.000 1.163 110 H CA -0.976 55.141 56.048 0.116 0.000 1.205 110 H CB 1.416 31.231 29.762 0.088 0.000 1.605 110 H HN 0.541 nan 8.280 nan 0.000 0.525 111 S N 0.891 116.715 115.700 0.207 0.000 3.550 111 S HA -0.173 4.297 4.470 -0.000 0.000 0.372 111 S C 0.026 174.705 174.600 0.131 0.000 0.966 111 S CA 0.183 58.465 58.200 0.137 0.000 1.229 111 S CB -1.544 61.728 63.200 0.120 0.000 0.917 111 S HN 0.372 nan 8.310 nan 0.000 0.496 112 L N 0.976 122.283 121.223 0.139 0.000 2.309 112 L HA 0.558 4.898 4.340 -0.000 0.000 0.282 112 L C 0.449 177.388 176.870 0.114 0.000 1.036 112 L CA -0.321 54.596 54.840 0.127 0.000 0.806 112 L CB 1.886 44.029 42.059 0.142 0.000 1.220 112 L HN 0.128 nan 8.230 nan 0.000 0.429 113 T N 1.695 116.311 114.554 0.103 0.000 2.840 113 T HA 0.213 4.563 4.350 -0.000 0.000 0.287 113 T C 0.039 174.797 174.700 0.096 0.000 0.991 113 T CA -0.428 61.739 62.100 0.112 0.000 0.964 113 T CB 0.951 69.874 68.868 0.091 0.000 0.954 113 T HN 0.620 nan 8.240 nan 0.000 0.438 114 N N 2.073 120.852 118.700 0.132 0.000 2.714 114 N HA -0.182 4.558 4.740 -0.000 0.000 0.253 114 N C -0.765 174.769 175.510 0.041 0.000 1.024 114 N CA 0.671 53.761 53.050 0.067 0.000 0.726 114 N CB -0.882 37.587 38.487 -0.030 0.000 0.908 114 N HN 0.544 nan 8.380 nan 0.000 0.542 115 S N -1.064 114.673 115.700 0.062 0.000 2.638 115 S HA 0.835 5.304 4.470 -0.000 0.000 0.302 115 S C -0.540 174.076 174.600 0.028 0.000 1.096 115 S CA -0.625 57.599 58.200 0.040 0.000 0.953 115 S CB 2.652 65.891 63.200 0.064 0.000 1.107 115 S HN 0.114 nan 8.310 nan 0.000 0.503 116 V N 2.115 122.034 119.914 0.008 0.000 2.686 116 V HA 0.544 4.664 4.120 -0.000 0.000 0.306 116 V C -1.121 174.977 176.094 0.006 0.000 1.065 116 V CA -0.514 61.782 62.300 -0.005 0.000 0.894 116 V CB 1.614 33.425 31.823 -0.020 0.000 1.004 116 V HN 0.760 nan 8.190 nan 0.000 0.424 117 I N 4.180 124.746 120.570 -0.007 0.000 2.418 117 I HA 0.726 4.896 4.170 -0.000 0.000 0.287 117 I C -0.160 175.948 176.117 -0.015 0.000 1.008 117 I CA -0.152 61.152 61.300 0.007 0.000 1.104 117 I CB 1.968 39.948 38.000 -0.034 0.000 1.264 117 I HN 0.771 nan 8.210 nan 0.000 0.438 118 S N 3.016 118.733 115.700 0.027 0.000 2.550 118 S HA 0.723 5.193 4.470 -0.000 0.000 0.270 118 S C 0.335 174.974 174.600 0.065 0.000 1.145 118 S CA -0.039 58.175 58.200 0.024 0.000 0.852 118 S CB 1.889 65.096 63.200 0.012 0.000 1.119 118 S HN 1.243 nan 8.310 nan 0.000 0.465 119 G N 0.779 109.625 108.800 0.076 0.000 2.166 119 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.260 119 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.260 119 G C -0.032 175.006 174.900 0.230 0.000 0.986 119 G CA 0.574 45.752 45.100 0.129 0.000 0.683 119 G HN 0.970 nan 8.290 nan 0.000 0.527 120 L N -0.428 120.908 121.223 0.188 0.000 2.397 120 L HA 0.425 4.765 4.340 -0.000 0.000 0.271 120 L C 0.589 177.567 176.870 0.180 0.000 1.148 120 L CA -0.088 54.914 54.840 0.270 0.000 0.825 120 L CB 0.828 42.958 42.059 0.118 0.000 1.117 120 L HN 0.064 nan 8.230 nan 0.000 0.456 121 K N 3.890 124.350 120.400 0.100 0.000 2.367 121 K HA 0.522 4.842 4.320 -0.000 0.000 0.263 121 K C -1.124 175.425 176.600 -0.086 0.000 1.000 121 K CA -0.389 55.852 56.287 -0.078 0.000 0.891 121 K CB 1.410 33.768 32.500 -0.236 0.000 1.117 121 K HN 0.281 nan 8.250 nan 0.000 0.443 122 I N 2.897 123.404 120.570 -0.105 0.000 2.359 122 I HA 0.237 4.406 4.170 -0.000 0.000 0.294 122 I C -0.578 175.484 176.117 -0.091 0.000 0.987 122 I CA -0.689 60.488 61.300 -0.205 0.000 1.225 122 I CB 1.782 39.475 38.000 -0.513 0.000 1.366 122 I HN 0.237 nan 8.210 nan 0.000 0.466 123 V N 6.169 126.084 119.914 0.002 0.000 2.604 123 V HA 0.425 4.545 4.120 -0.000 0.000 0.305 123 V C -0.346 175.853 176.094 0.174 0.000 1.043 123 V CA -1.027 61.325 62.300 0.087 0.000 0.888 123 V CB 1.703 33.580 31.823 0.090 0.000 0.995 123 V HN 0.811 nan 8.190 nan 0.000 0.429 124 N N 2.335 121.170 118.700 0.224 0.000 2.614 124 N HA -0.156 4.584 4.740 -0.000 0.000 0.276 124 N C 0.256 175.946 175.510 0.299 0.000 1.119 124 N CA 1.156 54.407 53.050 0.335 0.000 0.742 124 N CB -0.435 38.174 38.487 0.204 0.000 0.900 124 N HN 1.027 nan 8.380 nan 0.000 0.549 125 S N -0.372 115.536 115.700 0.348 0.000 2.580 125 S HA 0.460 4.930 4.470 -0.000 0.000 0.274 125 S C -1.174 173.584 174.600 0.264 0.000 1.329 125 S CA -1.116 57.292 58.200 0.347 0.000 1.036 125 S CB 2.031 65.412 63.200 0.302 0.000 0.919 125 S HN 0.012 nan 8.310 nan 0.000 0.515 126 P HA -0.027 nan 4.420 nan 0.000 0.215 126 P C 0.913 178.298 177.300 0.141 0.000 1.153 126 P CA 0.893 63.903 63.100 -0.149 0.000 0.853 126 P CB 0.147 31.355 31.700 -0.820 0.000 0.788 127 V N -3.529 116.400 119.914 0.025 0.000 6.636 127 V HA 0.205 4.325 4.120 -0.000 0.000 0.282 127 V C -1.029 175.064 176.094 -0.001 0.000 1.603 127 V CA -0.440 61.886 62.300 0.044 0.000 0.776 127 V CB 0.232 32.039 31.823 -0.028 0.000 1.737 127 V HN -0.291 nan 8.190 nan 0.000 0.377 128 Q N 0.261 120.034 119.800 -0.045 0.000 2.392 128 Q HA 0.358 4.698 4.340 -0.000 0.000 0.262 128 Q C 0.424 176.392 176.000 -0.053 0.000 1.003 128 Q CA 0.929 56.703 55.803 -0.049 0.000 0.888 128 Q CB 1.409 30.125 28.738 -0.037 0.000 1.260 128 Q HN 0.495 nan 8.270 nan 0.000 0.435 129 V N 0.590 120.439 119.914 -0.107 0.000 2.523 129 V HA 0.109 4.229 4.120 -0.000 0.000 0.226 129 V C 0.234 176.169 176.094 -0.266 0.000 1.107 129 V CA 0.507 62.660 62.300 -0.246 0.000 1.121 129 V CB -0.155 31.396 31.823 -0.454 0.000 0.753 129 V HN 0.618 nan 8.190 nan 0.000 0.497 130 F N 1.306 121.169 119.950 -0.146 0.000 2.411 130 F HA 0.450 4.977 4.527 -0.000 0.000 0.355 130 F C 0.565 176.408 175.800 0.071 0.000 1.117 130 F CA 0.123 58.102 58.000 -0.035 0.000 1.139 130 F CB 1.253 40.197 39.000 -0.093 0.000 1.120 130 F HN 0.032 nan 8.300 nan 0.000 0.493 131 S N 4.471 120.354 115.700 0.305 0.000 2.448 131 S HA 0.577 5.047 4.470 -0.000 0.000 0.320 131 S C -0.886 173.962 174.600 0.414 0.000 1.071 131 S CA -0.600 57.786 58.200 0.310 0.000 1.113 131 S CB 0.390 63.759 63.200 0.283 0.000 0.972 131 S HN 0.348 nan 8.310 nan 0.000 0.465 132 V N 4.732 124.844 119.914 0.329 0.000 2.347 132 V HA 0.860 4.980 4.120 -0.000 0.000 0.280 132 V C 0.311 176.520 176.094 0.190 0.000 1.021 132 V CA -0.158 62.316 62.300 0.289 0.000 0.847 132 V CB 0.683 32.620 31.823 0.190 0.000 0.990 132 V HN 1.060 nan 8.190 nan 0.000 0.444 133 A N 3.312 126.246 122.820 0.190 0.000 2.594 133 A HA 0.762 5.082 4.320 -0.000 0.000 0.295 133 A C 0.687 178.266 177.584 -0.009 0.000 1.071 133 A CA -0.091 51.926 52.037 -0.032 0.000 0.685 133 A CB 1.481 20.275 19.000 -0.344 0.000 1.285 133 A HN 1.928 nan 8.150 nan 0.000 0.405 134 G N 0.531 109.314 108.800 -0.029 0.000 2.321 134 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.287 134 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.287 134 G C 0.354 175.283 174.900 0.049 0.000 1.018 134 G CA 0.953 46.054 45.100 0.002 0.000 0.855 134 G HN 1.334 nan 8.290 nan 0.000 0.507 135 S N -0.888 114.847 115.700 0.058 0.000 2.704 135 S HA 0.719 5.189 4.470 -0.000 0.000 0.305 135 S C -0.616 174.020 174.600 0.061 0.000 1.107 135 S CA -0.342 57.906 58.200 0.080 0.000 0.993 135 S CB 2.287 65.549 63.200 0.103 0.000 1.110 135 S HN 0.509 nan 8.310 nan 0.000 0.534 136 D N -0.768 119.687 120.400 0.091 0.000 2.891 136 D HA 0.370 5.010 4.640 -0.000 0.000 0.224 136 D C -1.809 174.604 176.300 0.188 0.000 1.321 136 D CA -0.316 53.740 54.000 0.093 0.000 0.929 136 D CB 0.198 41.076 40.800 0.130 0.000 1.551 136 D HN 0.512 nan 8.370 nan 0.000 0.574 137 Y N 1.183 121.550 120.300 0.111 0.000 3.004 137 Y HA -0.189 4.361 4.550 -0.000 0.000 0.160 137 Y C -1.085 174.831 175.900 0.027 0.000 1.739 137 Y CA 0.217 58.346 58.100 0.049 0.000 0.959 137 Y CB -0.965 37.478 38.460 -0.027 0.000 1.460 137 Y HN 0.482 nan 8.280 nan 0.000 0.385 138 L N 1.565 122.854 121.223 0.110 0.000 2.333 138 L HA 0.800 5.140 4.340 -0.000 0.000 0.280 138 L C -0.113 176.764 176.870 0.013 0.000 1.004 138 L CA -0.106 54.771 54.840 0.062 0.000 0.820 138 L CB 1.907 43.996 42.059 0.049 0.000 1.247 138 L HN 0.161 nan 8.230 nan 0.000 0.416 139 T N 6.267 120.819 114.554 -0.004 0.000 2.797 139 T HA 0.620 4.970 4.350 -0.000 0.000 0.279 139 T C -0.533 174.112 174.700 -0.091 0.000 0.991 139 T CA -0.200 61.872 62.100 -0.047 0.000 0.979 139 T CB 0.964 69.815 68.868 -0.028 0.000 0.943 139 T HN 0.436 nan 8.240 nan 0.000 0.444 140 L N 3.731 124.860 121.223 -0.156 0.000 2.345 140 L HA 0.545 4.885 4.340 -0.000 0.000 0.274 140 L C -0.104 176.651 176.870 -0.190 0.000 0.999 140 L CA -0.585 54.127 54.840 -0.214 0.000 0.849 140 L CB 1.207 43.060 42.059 -0.343 0.000 1.220 140 L HN 0.423 nan 8.230 nan 0.000 0.422 141 K N 3.203 123.532 120.400 -0.119 0.000 2.397 141 K HA 0.334 4.654 4.320 -0.000 0.000 0.253 141 K C -0.771 175.802 176.600 -0.044 0.000 0.932 141 K CA -0.483 55.751 56.287 -0.089 0.000 0.795 141 K CB 1.361 33.825 32.500 -0.061 0.000 1.159 141 K HN 0.450 nan 8.250 nan 0.000 0.424 142 D N 2.498 122.873 120.400 -0.042 0.000 2.708 142 D HA -0.176 4.464 4.640 -0.000 0.000 0.236 142 D C -0.312 176.011 176.300 0.037 0.000 1.146 142 D CA 0.853 54.853 54.000 -0.001 0.000 0.662 142 D CB -0.680 40.128 40.800 0.013 0.000 1.059 142 D HN 0.367 nan 8.370 nan 0.000 0.428 143 I N 0.622 121.224 120.570 0.053 0.000 2.428 143 I HA 0.188 4.358 4.170 -0.000 0.000 0.289 143 I C 1.147 177.334 176.117 0.118 0.000 1.019 143 I CA 0.169 61.533 61.300 0.107 0.000 1.351 143 I CB 1.317 39.420 38.000 0.171 0.000 1.412 143 I HN -0.214 nan 8.210 nan 0.000 0.513 144 T N 7.416 122.028 114.554 0.096 0.000 2.807 144 T HA 0.653 5.003 4.350 -0.000 0.000 0.279 144 T C -0.082 174.657 174.700 0.064 0.000 0.993 144 T CA -0.271 61.884 62.100 0.092 0.000 0.970 144 T CB 1.285 70.203 68.868 0.083 0.000 0.950 144 T HN 0.248 nan 8.240 nan 0.000 0.441 145 I N 3.113 123.729 120.570 0.078 0.000 2.439 145 I HA 0.296 4.465 4.170 -0.000 0.000 0.283 145 I C -0.728 175.473 176.117 0.139 0.000 1.023 145 I CA -0.584 60.733 61.300 0.028 0.000 1.100 145 I CB 1.590 39.552 38.000 -0.063 0.000 1.238 145 I HN 0.458 nan 8.210 nan 0.000 0.445 146 D N 5.398 125.879 120.400 0.135 0.000 2.472 146 D HA 0.272 4.911 4.640 -0.000 0.000 0.234 146 D C -0.063 176.330 176.300 0.155 0.000 1.088 146 D CA -0.231 53.886 54.000 0.195 0.000 0.882 146 D CB 0.647 41.514 40.800 0.111 0.000 1.037 146 D HN 0.252 nan 8.370 nan 0.000 0.520 147 N N 0.844 119.647 118.700 0.173 0.000 2.273 147 N HA -0.009 4.731 4.740 -0.000 0.000 0.231 147 N C 1.354 176.920 175.510 0.093 0.000 1.134 147 N CA 0.019 53.171 53.050 0.170 0.000 0.856 147 N CB 0.563 39.118 38.487 0.115 0.000 1.068 147 N HN 0.317 nan 8.380 nan 0.000 0.510 148 S N -0.699 115.052 115.700 0.084 0.000 2.419 148 S HA -0.116 4.354 4.470 -0.000 0.000 0.233 148 S C 1.282 175.886 174.600 0.007 0.000 1.016 148 S CA 0.859 59.071 58.200 0.021 0.000 0.974 148 S CB -0.033 63.118 63.200 -0.083 0.000 0.786 148 S HN 0.084 nan 8.310 nan 0.000 0.492 149 D N 2.125 122.575 120.400 0.083 0.000 2.265 149 D HA 0.006 4.646 4.640 -0.000 0.000 0.208 149 D C 1.870 178.194 176.300 0.039 0.000 0.977 149 D CA 1.223 55.310 54.000 0.145 0.000 0.871 149 D CB -0.775 40.214 40.800 0.316 0.000 0.925 149 D HN 0.623 nan 8.370 nan 0.000 0.485 150 G N -0.014 108.607 108.800 -0.299 0.000 2.813 150 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.209 150 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.209 150 G C 1.188 175.811 174.900 -0.462 0.000 1.150 150 G CA -0.034 44.493 45.100 -0.954 0.000 0.785 150 G HN 0.064 nan 8.290 nan 0.000 0.535 151 D N 1.116 121.385 120.400 -0.218 0.000 2.104 151 D HA -0.079 4.561 4.640 -0.000 0.000 0.194 151 D C 1.613 177.862 176.300 -0.085 0.000 0.994 151 D CA 0.964 54.891 54.000 -0.122 0.000 0.830 151 D CB 0.059 40.828 40.800 -0.051 0.000 0.959 151 D HN 0.158 nan 8.370 nan 0.000 0.452 152 D N -0.609 119.759 120.400 -0.054 0.000 2.367 152 D HA 0.031 4.671 4.640 -0.000 0.000 0.207 152 D C 0.502 176.802 176.300 -0.001 0.000 1.034 152 D CA 0.153 54.143 54.000 -0.017 0.000 0.861 152 D CB 0.054 40.858 40.800 0.007 0.000 0.943 152 D HN 0.038 nan 8.370 nan 0.000 0.515 153 N N -0.163 118.532 118.700 -0.009 0.000 2.276 153 N HA 0.204 4.944 4.740 -0.000 0.000 0.212 153 N C 0.851 176.413 175.510 0.086 0.000 1.127 153 N CA 0.256 53.366 53.050 0.099 0.000 0.834 153 N CB 0.943 39.605 38.487 0.291 0.000 1.014 153 N HN 0.074 nan 8.380 nan 0.000 0.491 154 G N -0.682 108.088 108.800 -0.050 0.000 2.137 154 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.237 154 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.237 154 G C 0.462 175.241 174.900 -0.201 0.000 1.002 154 G CA -0.145 44.928 45.100 -0.045 0.000 0.702 154 G HN 0.552 nan 8.290 nan 0.000 0.515 155 G N -0.678 107.748 108.800 -0.623 0.000 2.441 155 G HA2 0.537 4.497 3.960 -0.000 0.000 0.243 155 G HA3 0.537 4.497 3.960 -0.000 0.000 0.243 155 G C -0.417 174.308 174.900 -0.292 0.000 1.281 155 G CA 0.461 44.963 45.100 -0.997 0.000 0.854 155 G HN 0.914 nan 8.290 nan 0.000 0.560 156 H N -0.183 118.724 119.070 -0.272 0.000 3.046 156 H HA 0.249 4.805 4.556 -0.000 0.000 0.363 156 H C 0.348 175.634 175.328 -0.070 0.000 1.203 156 H CA -0.481 55.492 56.048 -0.125 0.000 1.169 156 H CB 0.943 30.676 29.762 -0.047 0.000 1.851 156 H HN 0.741 nan 8.280 nan 0.000 0.546 157 N N 1.372 119.874 118.700 -0.330 0.000 2.727 157 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 157 N C -0.636 174.805 175.510 -0.116 0.000 1.048 157 N CA 0.914 53.841 53.050 -0.205 0.000 0.714 157 N CB -0.670 37.772 38.487 -0.076 0.000 0.959 157 N HN 0.653 nan 8.380 nan 0.000 0.544 158 T N -2.820 111.648 114.554 -0.144 0.000 3.256 158 T HA 0.148 4.498 4.350 -0.000 0.000 0.237 158 T C -0.185 174.451 174.700 -0.107 0.000 0.908 158 T CA -0.794 61.257 62.100 -0.083 0.000 0.966 158 T CB -0.023 68.809 68.868 -0.060 0.000 1.134 158 T HN 0.043 nan 8.240 nan 0.000 0.573 159 D N 1.634 121.970 120.400 -0.106 0.000 2.583 159 D HA 0.237 4.876 4.640 -0.000 0.000 0.232 159 D C 1.241 177.485 176.300 -0.093 0.000 1.128 159 D CA 0.210 54.159 54.000 -0.085 0.000 0.859 159 D CB 0.663 41.438 40.800 -0.042 0.000 1.169 159 D HN 0.407 nan 8.370 nan 0.000 0.481 160 A N 2.290 125.047 122.820 -0.105 0.000 1.878 160 A HA 0.067 4.387 4.320 -0.000 0.000 0.213 160 A C 0.420 177.761 177.584 -0.404 0.000 1.192 160 A CA 0.578 52.446 52.037 -0.281 0.000 0.619 160 A CB 0.040 18.870 19.000 -0.283 0.000 0.837 160 A HN 0.466 nan 8.150 nan 0.000 0.446 161 F N 0.941 120.956 119.950 0.108 0.000 2.577 161 F HA 0.351 4.878 4.527 -0.000 0.000 0.344 161 F C -1.251 174.595 175.800 0.076 0.000 1.145 161 F CA -1.150 56.924 58.000 0.124 0.000 0.996 161 F CB 1.620 40.670 39.000 0.083 0.000 1.248 161 F HN -0.022 nan 8.300 nan 0.000 0.447 162 D N 5.134 125.674 120.400 0.233 0.000 2.280 162 D HA 0.483 5.123 4.640 -0.000 0.000 0.236 162 D C -0.187 176.205 176.300 0.153 0.000 1.082 162 D CA 0.049 54.139 54.000 0.150 0.000 0.834 162 D CB 2.190 43.052 40.800 0.103 0.000 1.100 162 D HN 0.356 nan 8.370 nan 0.000 0.486 163 I N 1.393 122.023 120.570 0.101 0.000 2.436 163 I HA 0.545 4.714 4.170 -0.000 0.000 0.289 163 I C 0.647 176.781 176.117 0.028 0.000 1.010 163 I CA -0.657 60.685 61.300 0.071 0.000 1.098 163 I CB 2.224 40.246 38.000 0.038 0.000 1.266 163 I HN 0.248 nan 8.210 nan 0.000 0.434 164 G N 1.757 110.569 108.800 0.020 0.000 2.642 164 G HA2 0.502 4.462 3.960 -0.000 0.000 0.293 164 G HA3 0.502 4.462 3.960 -0.000 0.000 0.293 164 G C 0.150 175.036 174.900 -0.024 0.000 1.341 164 G CA -0.226 44.868 45.100 -0.011 0.000 0.916 164 G HN 0.758 nan 8.290 nan 0.000 0.474 165 T N -2.143 112.390 114.554 -0.035 0.000 3.703 165 T HA -0.190 4.160 4.350 -0.000 0.000 0.363 165 T C 0.457 175.137 174.700 -0.034 0.000 0.761 165 T CA 1.231 63.309 62.100 -0.038 0.000 1.855 165 T CB -2.228 66.615 68.868 -0.041 0.000 1.827 165 T HN 1.091 nan 8.240 nan 0.000 0.732 166 S N 0.490 116.166 115.700 -0.040 0.000 2.600 166 S HA 0.858 5.328 4.470 -0.000 0.000 0.300 166 S C 0.150 174.697 174.600 -0.088 0.000 1.087 166 S CA -0.388 57.789 58.200 -0.040 0.000 0.965 166 S CB 2.311 65.501 63.200 -0.017 0.000 1.089 166 S HN 0.963 nan 8.310 nan 0.000 0.496 167 T N -1.226 113.268 114.554 -0.099 0.000 2.893 167 T HA 0.637 4.987 4.350 -0.000 0.000 0.293 167 T C -0.964 173.621 174.700 -0.191 0.000 1.027 167 T CA -0.672 61.301 62.100 -0.212 0.000 0.988 167 T CB 0.211 68.955 68.868 -0.205 0.000 1.043 167 T HN 0.646 nan 8.240 nan 0.000 0.461 168 Y N -0.775 119.352 120.300 -0.288 0.000 3.057 168 Y HA -0.110 4.439 4.550 -0.000 0.000 0.192 168 Y C 0.276 176.039 175.900 -0.228 0.000 1.448 168 Y CA 0.374 58.258 58.100 -0.359 0.000 1.065 168 Y CB -1.750 36.204 38.460 -0.843 0.000 1.369 168 Y HN 0.839 nan 8.280 nan 0.000 0.460 169 V N 0.490 120.364 119.914 -0.067 0.000 2.459 169 V HA 0.774 4.894 4.120 -0.000 0.000 0.295 169 V C 0.123 176.184 176.094 -0.056 0.000 1.029 169 V CA 0.031 62.301 62.300 -0.050 0.000 0.874 169 V CB 2.108 33.895 31.823 -0.060 0.000 0.985 169 V HN 0.245 nan 8.190 nan 0.000 0.438 170 T N 8.397 122.922 114.554 -0.048 0.000 2.770 170 T HA 0.638 4.988 4.350 -0.000 0.000 0.283 170 T C -0.343 174.273 174.700 -0.140 0.000 0.988 170 T CA -0.020 62.054 62.100 -0.043 0.000 0.957 170 T CB 0.826 69.686 68.868 -0.014 0.000 0.930 170 T HN 0.634 nan 8.240 nan 0.000 0.443 171 I N 3.454 123.899 120.570 -0.208 0.000 2.389 171 I HA 0.508 4.678 4.170 -0.000 0.000 0.288 171 I C 0.139 175.977 176.117 -0.465 0.000 0.999 171 I CA -0.559 60.507 61.300 -0.390 0.000 1.129 171 I CB 1.636 39.319 38.000 -0.528 0.000 1.288 171 I HN 0.661 nan 8.210 nan 0.000 0.444 172 S N 2.882 118.355 115.700 -0.378 0.000 2.549 172 S HA 0.733 5.203 4.470 -0.000 0.000 0.280 172 S C 0.401 174.842 174.600 -0.266 0.000 1.109 172 S CA -0.221 57.779 58.200 -0.333 0.000 0.905 172 S CB 1.859 64.958 63.200 -0.169 0.000 1.081 172 S HN 1.204 nan 8.310 nan 0.000 0.477 173 G N 0.366 109.024 108.800 -0.237 0.000 2.225 173 G HA2 0.028 3.988 3.960 -0.000 0.000 0.267 173 G HA3 0.028 3.988 3.960 -0.000 0.000 0.267 173 G C 0.422 175.265 174.900 -0.095 0.000 1.024 173 G CA 0.064 45.086 45.100 -0.131 0.000 0.784 173 G HN 1.687 nan 8.290 nan 0.000 0.507 174 A N -0.145 122.584 122.820 -0.152 0.000 2.409 174 A HA 0.680 5.000 4.320 -0.000 0.000 0.262 174 A C 0.634 178.279 177.584 0.102 0.000 1.113 174 A CA 0.931 52.984 52.037 0.026 0.000 0.790 174 A CB 0.587 19.654 19.000 0.112 0.000 1.046 174 A HN 0.744 nan 8.150 nan 0.000 0.496 175 T N 2.384 117.011 114.554 0.122 0.000 2.815 175 T HA 0.526 4.876 4.350 -0.000 0.000 0.289 175 T C -0.741 173.996 174.700 0.063 0.000 1.000 175 T CA -0.270 61.892 62.100 0.102 0.000 0.958 175 T CB 1.014 69.928 68.868 0.076 0.000 0.944 175 T HN 0.446 nan 8.240 nan 0.000 0.442 176 V N 4.345 124.232 119.914 -0.044 0.000 2.577 176 V HA 0.437 4.557 4.120 -0.000 0.000 0.303 176 V C -1.477 174.419 176.094 -0.331 0.000 1.042 176 V CA -0.969 61.283 62.300 -0.080 0.000 0.872 176 V CB 1.545 33.384 31.823 0.026 0.000 0.998 176 V HN 0.857 nan 8.190 nan 0.000 0.423 177 Y N 5.715 126.058 120.300 0.072 0.000 2.464 177 Y HA 0.608 5.157 4.550 -0.000 0.000 0.326 177 Y C 0.497 176.392 175.900 -0.008 0.000 0.969 177 Y CA -0.623 57.503 58.100 0.043 0.000 1.270 177 Y CB 1.124 39.617 38.460 0.055 0.000 1.103 177 Y HN 0.834 nan 8.280 nan 0.000 0.491 178 N N 0.781 119.508 118.700 0.046 0.000 3.418 178 N HA 0.317 5.057 4.740 -0.000 0.000 0.316 178 N C -0.518 174.930 175.510 -0.103 0.000 1.601 178 N CA -0.892 52.137 53.050 -0.034 0.000 0.805 178 N CB 1.108 39.555 38.487 -0.066 0.000 1.873 178 N HN 0.288 nan 8.380 nan 0.000 0.615 179 Q N -0.835 118.851 119.800 -0.189 0.000 2.112 179 Q HA 0.487 4.827 4.340 -0.000 0.000 0.222 179 Q C -1.280 174.398 176.000 -0.536 0.000 0.798 179 Q CA -0.069 55.572 55.803 -0.270 0.000 1.060 179 Q CB 0.679 29.273 28.738 -0.240 0.000 1.184 179 Q HN 0.607 nan 8.270 nan 0.000 0.475 180 D N -1.116 118.985 120.400 -0.497 0.000 3.009 180 D HA 0.172 4.812 4.640 -0.000 0.000 0.318 180 D C -1.134 174.974 176.300 -0.320 0.000 1.273 180 D CA -0.677 52.916 54.000 -0.678 0.000 1.001 180 D CB 0.915 41.455 40.800 -0.434 0.000 1.411 180 D HN -0.196 nan 8.370 nan 0.000 0.577 181 D N 0.457 120.766 120.400 -0.152 0.000 2.525 181 D HA -0.067 4.572 4.640 -0.000 0.000 0.235 181 D C 0.817 177.081 176.300 -0.059 0.000 1.137 181 D CA 0.170 54.134 54.000 -0.060 0.000 0.868 181 D CB 0.940 41.719 40.800 -0.034 0.000 1.180 181 D HN 0.358 nan 8.370 nan 0.000 0.465 182 c N 2.969 121.533 118.600 -0.059 0.000 2.466 182 c HA 0.009 4.579 4.570 -0.000 0.000 0.278 182 c C 0.733 174.881 174.090 0.097 0.000 1.288 182 c CA 0.412 56.736 56.329 -0.008 0.000 1.722 182 c CB 0.074 42.546 42.510 -0.063 0.000 2.017 182 c HN 0.404 nan 8.230 nan 0.000 0.488 183 V N 0.497 120.410 119.914 -0.002 0.000 2.841 183 V HA 0.719 4.839 4.120 -0.000 0.000 0.310 183 V C -0.510 175.596 176.094 0.020 0.000 1.090 183 V CA -0.065 62.271 62.300 0.060 0.000 0.930 183 V CB 1.509 33.314 31.823 -0.031 0.000 1.014 183 V HN 0.405 nan 8.190 nan 0.000 0.425 184 A N 3.575 126.430 122.820 0.059 0.000 2.357 184 A HA 0.803 5.123 4.320 -0.000 0.000 0.295 184 A C -1.073 176.531 177.584 0.033 0.000 1.121 184 A CA -0.479 51.571 52.037 0.020 0.000 0.742 184 A CB 1.602 20.605 19.000 0.004 0.000 1.181 184 A HN 0.722 nan 8.150 nan 0.000 0.454 185 V N 3.964 123.891 119.914 0.022 0.000 2.304 185 V HA 0.134 4.254 4.120 -0.000 0.000 0.269 185 V C 0.790 176.872 176.094 -0.020 0.000 1.036 185 V CA -0.225 62.077 62.300 0.003 0.000 0.840 185 V CB 0.216 32.035 31.823 -0.007 0.000 1.036 185 V HN 1.009 nan 8.190 nan 0.000 0.466 186 N N 2.512 121.203 118.700 -0.016 0.000 2.300 186 N HA -0.008 4.731 4.740 -0.000 0.000 0.179 186 N C 0.525 176.018 175.510 -0.029 0.000 1.016 186 N CA 0.844 53.880 53.050 -0.023 0.000 0.876 186 N CB 0.234 38.715 38.487 -0.010 0.000 0.979 186 N HN 0.745 nan 8.380 nan 0.000 0.432 187 S N -1.586 114.095 115.700 -0.032 0.000 2.587 187 S HA 0.776 5.246 4.470 -0.000 0.000 0.269 187 S C -0.640 173.928 174.600 -0.054 0.000 1.154 187 S CA -0.381 57.794 58.200 -0.041 0.000 0.824 187 S CB 1.955 65.134 63.200 -0.035 0.000 1.118 187 S HN 0.347 nan 8.310 nan 0.000 0.462 188 G N 0.269 109.027 108.800 -0.069 0.000 2.326 188 G HA2 0.404 4.364 3.960 -0.000 0.000 0.413 188 G HA3 0.404 4.364 3.960 -0.000 0.000 0.413 188 G C -2.133 172.691 174.900 -0.127 0.000 1.444 188 G CA -0.834 44.209 45.100 -0.094 0.000 1.002 188 G HN 0.836 nan 8.290 nan 0.000 0.649 189 E N 0.420 120.514 120.200 -0.177 0.000 2.314 189 E HA 0.534 4.884 4.350 -0.000 0.000 0.272 189 E C -0.495 175.897 176.600 -0.347 0.000 0.884 189 E CA -1.070 55.193 56.400 -0.228 0.000 0.753 189 E CB 1.636 31.201 29.700 -0.225 0.000 1.213 189 E HN 0.603 nan 8.360 nan 0.000 0.432 190 N N 1.662 120.164 118.700 -0.330 0.000 2.663 190 N HA -0.177 4.563 4.740 -0.000 0.000 0.263 190 N C -1.148 174.198 175.510 -0.273 0.000 1.109 190 N CA 0.862 53.681 53.050 -0.385 0.000 0.701 190 N CB -1.298 36.674 38.487 -0.858 0.000 0.879 190 N HN 0.452 nan 8.380 nan 0.000 0.550 191 I N 1.115 121.567 120.570 -0.197 0.000 2.389 191 I HA 0.324 4.494 4.170 -0.000 0.000 0.288 191 I C -0.385 175.633 176.117 -0.165 0.000 0.999 191 I CA -0.817 60.373 61.300 -0.182 0.000 1.129 191 I CB 1.319 39.176 38.000 -0.238 0.000 1.288 191 I HN 0.122 nan 8.210 nan 0.000 0.444 192 Y N 6.916 127.066 120.300 -0.250 0.000 2.331 192 Y HA 0.513 5.062 4.550 -0.000 0.000 0.334 192 Y C -1.486 174.293 175.900 -0.202 0.000 0.960 192 Y CA -0.965 56.997 58.100 -0.230 0.000 1.130 192 Y CB 1.623 39.992 38.460 -0.151 0.000 1.164 192 Y HN 0.456 nan 8.280 nan 0.000 0.458 193 F N 6.072 125.632 119.950 -0.652 0.000 2.460 193 F HA 0.653 5.180 4.527 -0.000 0.000 0.341 193 F C -0.862 174.700 175.800 -0.396 0.000 1.130 193 F CA -0.299 57.430 58.000 -0.452 0.000 0.962 193 F CB 0.888 39.636 39.000 -0.420 0.000 1.171 193 F HN 0.457 nan 8.300 nan 0.000 0.436 194 S N 2.799 118.163 115.700 -0.560 0.000 2.627 194 S HA 0.703 5.173 4.470 -0.000 0.000 0.283 194 S C 0.199 174.579 174.600 -0.366 0.000 1.127 194 S CA -0.485 57.510 58.200 -0.342 0.000 0.863 194 S CB 1.354 64.468 63.200 -0.143 0.000 1.121 194 S HN 1.712 nan 8.310 nan 0.000 0.479 195 G N 0.122 108.819 108.800 -0.172 0.000 2.305 195 G HA2 0.035 3.995 3.960 -0.000 0.000 0.287 195 G HA3 0.035 3.995 3.960 -0.000 0.000 0.287 195 G C 0.449 175.276 174.900 -0.121 0.000 1.036 195 G CA -0.007 45.028 45.100 -0.108 0.000 0.887 195 G HN 1.355 nan 8.290 nan 0.000 0.505 196 G N -1.347 107.393 108.800 -0.099 0.000 2.412 196 G HA2 0.589 4.549 3.960 -0.000 0.000 0.318 196 G HA3 0.589 4.549 3.960 -0.000 0.000 0.318 196 G C -0.931 174.095 174.900 0.209 0.000 1.146 196 G CA -0.862 44.258 45.100 0.032 0.000 0.882 196 G HN 0.767 nan 8.290 nan 0.000 0.501 197 Y N 0.752 121.087 120.300 0.059 0.000 2.349 197 Y HA 0.434 4.984 4.550 -0.000 0.000 0.324 197 Y C -0.598 175.272 175.900 -0.051 0.000 1.005 197 Y CA -1.055 57.041 58.100 -0.007 0.000 1.240 197 Y CB 1.181 39.607 38.460 -0.057 0.000 1.117 197 Y HN 0.560 nan 8.280 nan 0.000 0.463 198 c N 4.146 122.553 118.600 -0.321 0.000 2.271 198 c HA 0.665 5.235 4.570 -0.000 0.000 0.323 198 c C 0.001 173.843 174.090 -0.414 0.000 1.245 198 c CA -0.595 55.575 56.329 -0.264 0.000 1.548 198 c CB -0.139 42.282 42.510 -0.148 0.000 2.214 198 c HN 0.789 nan 8.230 nan 0.000 0.477 199 S N 1.661 117.149 115.700 -0.354 0.000 2.513 199 S HA 0.656 5.126 4.470 -0.000 0.000 0.299 199 S C 0.871 175.424 174.600 -0.079 0.000 1.087 199 S CA 0.762 58.817 58.200 -0.242 0.000 1.012 199 S CB 1.191 64.287 63.200 -0.172 0.000 1.044 199 S HN 1.755 nan 8.310 nan 0.000 0.485 200 G N 2.786 111.566 108.800 -0.033 0.000 2.257 200 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.267 200 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.267 200 G C 0.747 175.633 174.900 -0.025 0.000 0.984 200 G CA 0.669 45.769 45.100 -0.001 0.000 0.626 200 G HN 1.267 nan 8.290 nan 0.000 0.540 201 G N -1.687 107.079 108.800 -0.057 0.000 2.582 201 G HA2 0.532 4.492 3.960 -0.000 0.000 0.232 201 G HA3 0.532 4.492 3.960 -0.000 0.000 0.232 201 G C 0.317 175.261 174.900 0.073 0.000 1.458 201 G CA 0.172 45.217 45.100 -0.090 0.000 1.062 201 G HN 0.503 nan 8.290 nan 0.000 0.566 202 H N -0.596 118.422 119.070 -0.086 0.000 2.542 202 H HA 0.401 4.957 4.556 -0.000 0.000 0.283 202 H C 1.141 176.406 175.328 -0.105 0.000 1.059 202 H CA -0.119 55.882 56.048 -0.080 0.000 1.162 202 H CB 0.509 30.230 29.762 -0.069 0.000 1.539 202 H HN 0.921 nan 8.280 nan 0.000 0.543 203 G N 0.973 109.758 108.800 -0.025 0.000 2.483 203 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.521 203 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.521 203 G C -1.154 173.628 174.900 -0.196 0.000 1.278 203 G CA -1.028 43.998 45.100 -0.123 0.000 0.965 203 G HN 0.105 nan 8.290 nan 0.000 0.504 204 L N 1.392 122.430 121.223 -0.309 0.000 2.272 204 L HA 0.558 4.898 4.340 -0.000 0.000 0.284 204 L C 0.334 176.923 176.870 -0.468 0.000 1.045 204 L CA -0.451 54.073 54.840 -0.526 0.000 0.842 204 L CB 1.297 42.830 42.059 -0.878 0.000 1.224 204 L HN 0.462 nan 8.230 nan 0.000 0.430 205 S N 3.904 119.427 115.700 -0.295 0.000 2.454 205 S HA 0.566 5.036 4.470 -0.000 0.000 0.306 205 S C -0.184 174.380 174.600 -0.060 0.000 1.100 205 S CA -0.563 57.536 58.200 -0.169 0.000 1.087 205 S CB 1.788 64.902 63.200 -0.143 0.000 1.019 205 S HN 0.252 nan 8.310 nan 0.000 0.480 206 I N 3.431 123.976 120.570 -0.043 0.000 2.325 206 I HA 0.599 4.769 4.170 -0.000 0.000 0.291 206 I C 0.965 177.017 176.117 -0.108 0.000 1.019 206 I CA 0.680 61.964 61.300 -0.026 0.000 1.302 206 I CB -0.038 37.945 38.000 -0.028 0.000 1.401 206 I HN 0.923 nan 8.210 nan 0.000 0.485 207 G N 4.796 113.540 108.800 -0.093 0.000 2.423 207 G HA2 -0.056 3.903 3.960 -0.000 0.000 0.684 207 G HA3 -0.056 3.903 3.960 -0.000 0.000 0.684 207 G C -0.421 174.394 174.900 -0.143 0.000 1.309 207 G CA -0.430 44.587 45.100 -0.138 0.000 0.950 207 G HN 0.825 nan 8.290 nan 0.000 0.587 208 S N -1.105 114.502 115.700 -0.155 0.000 2.549 208 S HA 0.609 5.079 4.470 -0.000 0.000 0.279 208 S C 0.191 174.758 174.600 -0.055 0.000 1.321 208 S CA -0.003 58.112 58.200 -0.142 0.000 1.054 208 S CB 1.529 64.702 63.200 -0.044 0.000 0.899 208 S HN 1.653 nan 8.310 nan 0.000 0.497 209 V N 3.169 123.054 119.914 -0.049 0.000 2.513 209 V HA 0.883 5.003 4.120 -0.000 0.000 0.299 209 V C 0.674 176.767 176.094 -0.003 0.000 1.035 209 V CA 0.373 62.657 62.300 -0.028 0.000 0.889 209 V CB 0.761 32.561 31.823 -0.040 0.000 0.988 209 V HN 1.554 nan 8.190 nan 0.000 0.440 210 G N 2.596 111.397 108.800 0.002 0.000 2.841 210 G HA2 0.505 4.465 3.960 -0.000 0.000 0.684 210 G HA3 0.505 4.465 3.960 -0.000 0.000 0.684 210 G C 0.427 175.336 174.900 0.015 0.000 1.273 210 G CA -0.213 44.893 45.100 0.010 0.000 0.811 210 G HN 1.957 nan 8.290 nan 0.000 0.631 211 G N 0.217 109.023 108.800 0.011 0.000 2.176 211 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.232 211 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.232 211 G C 0.540 175.445 174.900 0.009 0.000 0.986 211 G CA 1.248 46.356 45.100 0.013 0.000 0.643 211 G HN 1.097 nan 8.290 nan 0.000 0.522 212 R N -0.287 120.216 120.500 0.005 0.000 3.173 212 R HA 0.752 5.092 4.340 -0.000 0.000 0.225 212 R C 1.558 177.857 176.300 -0.002 0.000 1.587 212 R CA -0.091 56.010 56.100 0.002 0.000 1.033 212 R CB 0.029 30.328 30.300 -0.001 0.000 1.804 212 R HN 0.035 nan 8.270 nan 0.000 0.526 213 S N 0.039 115.736 115.700 -0.005 0.000 2.406 213 S HA -0.080 4.390 4.470 -0.000 0.000 0.228 213 S C 0.093 174.688 174.600 -0.008 0.000 1.020 213 S CA 1.062 59.258 58.200 -0.006 0.000 0.965 213 S CB -0.086 63.110 63.200 -0.007 0.000 0.798 213 S HN 0.449 nan 8.310 nan 0.000 0.488 214 D N 0.994 121.387 120.400 -0.012 0.000 2.481 214 D HA 0.308 4.948 4.640 -0.000 0.000 0.246 214 D C -0.754 175.536 176.300 -0.016 0.000 1.109 214 D CA -0.469 53.522 54.000 -0.016 0.000 0.845 214 D CB 0.464 41.251 40.800 -0.021 0.000 1.160 214 D HN -0.129 nan 8.370 nan 0.000 0.534 215 N N 2.580 121.271 118.700 -0.015 0.000 2.365 215 N HA 0.093 4.833 4.740 -0.000 0.000 0.257 215 N C -0.793 174.705 175.510 -0.019 0.000 1.287 215 N CA -0.210 52.831 53.050 -0.015 0.000 0.882 215 N CB 1.380 39.863 38.487 -0.008 0.000 1.250 215 N HN 0.251 nan 8.380 nan 0.000 0.507 216 T N 1.091 115.630 114.554 -0.025 0.000 2.758 216 T HA 0.416 4.766 4.350 -0.000 0.000 0.285 216 T C -0.029 174.645 174.700 -0.042 0.000 0.981 216 T CA -0.244 61.838 62.100 -0.030 0.000 0.965 216 T CB 1.931 70.781 68.868 -0.030 0.000 0.927 216 T HN -0.242 nan 8.240 nan 0.000 0.448 217 V N 4.863 124.750 119.914 -0.044 0.000 2.409 217 V HA 0.630 4.750 4.120 -0.000 0.000 0.291 217 V C -0.060 175.999 176.094 -0.059 0.000 1.020 217 V CA -0.762 61.503 62.300 -0.058 0.000 0.848 217 V CB 1.669 33.457 31.823 -0.058 0.000 0.990 217 V HN 0.724 nan 8.190 nan 0.000 0.430 218 K N 4.097 124.450 120.400 -0.078 0.000 2.525 218 K HA 0.452 4.772 4.320 -0.000 0.000 0.254 218 K C -0.322 176.218 176.600 -0.101 0.000 0.934 218 K CA -0.705 55.538 56.287 -0.073 0.000 0.802 218 K CB 1.213 33.674 32.500 -0.066 0.000 1.295 218 K HN 0.589 nan 8.250 nan 0.000 0.433 219 N N 1.929 120.582 118.700 -0.078 0.000 2.648 219 N HA -0.170 4.570 4.740 -0.000 0.000 0.265 219 N C -1.834 173.601 175.510 -0.125 0.000 1.100 219 N CA 0.940 53.939 53.050 -0.085 0.000 0.715 219 N CB -0.723 37.705 38.487 -0.099 0.000 0.881 219 N HN 0.324 nan 8.380 nan 0.000 0.548 220 V N 1.258 121.087 119.914 -0.142 0.000 2.540 220 V HA 0.823 4.943 4.120 -0.000 0.000 0.302 220 V C -0.160 175.740 176.094 -0.322 0.000 1.035 220 V CA -0.007 62.134 62.300 -0.264 0.000 0.873 220 V CB 2.131 33.775 31.823 -0.298 0.000 0.992 220 V HN 0.372 nan 8.190 nan 0.000 0.428 221 T N 7.842 122.123 114.554 -0.455 0.000 2.840 221 T HA 0.626 4.976 4.350 -0.000 0.000 0.287 221 T C -0.973 173.280 174.700 -0.745 0.000 0.991 221 T CA 0.074 61.899 62.100 -0.458 0.000 0.964 221 T CB 0.830 69.527 68.868 -0.285 0.000 0.954 221 T HN 0.491 nan 8.240 nan 0.000 0.438 222 F N 2.291 121.942 119.950 -0.499 0.000 2.427 222 F HA 0.750 5.277 4.527 -0.000 0.000 0.346 222 F C 0.198 175.850 175.800 -0.246 0.000 1.120 222 F CA -0.942 56.829 58.000 -0.382 0.000 1.033 222 F CB 1.538 40.225 39.000 -0.523 0.000 1.126 222 F HN 0.244 nan 8.300 nan 0.000 0.462 223 V N 2.429 122.327 119.914 -0.025 0.000 3.087 223 V HA 0.426 4.546 4.120 -0.000 0.000 0.306 223 V C -0.887 175.213 176.094 0.010 0.000 1.187 223 V CA -0.726 61.551 62.300 -0.038 0.000 0.999 223 V CB 2.017 33.758 31.823 -0.136 0.000 1.049 223 V HN 0.776 nan 8.190 nan 0.000 0.431 224 D N 2.822 123.240 120.400 0.029 0.000 2.697 224 D HA -0.143 4.497 4.640 -0.000 0.000 0.238 224 D C -0.323 176.006 176.300 0.049 0.000 1.152 224 D CA 1.562 55.583 54.000 0.035 0.000 0.666 224 D CB -0.799 40.013 40.800 0.020 0.000 1.037 224 D HN 0.723 nan 8.370 nan 0.000 0.423 225 S N -0.560 115.185 115.700 0.075 0.000 2.627 225 S HA 0.801 5.271 4.470 -0.000 0.000 0.283 225 S C -0.405 174.221 174.600 0.043 0.000 1.127 225 S CA -0.769 57.495 58.200 0.107 0.000 0.863 225 S CB 2.346 65.692 63.200 0.243 0.000 1.121 225 S HN 0.118 nan 8.310 nan 0.000 0.479 226 T N 1.788 116.359 114.554 0.029 0.000 2.824 226 T HA 0.603 4.953 4.350 -0.000 0.000 0.282 226 T C -0.734 173.841 174.700 -0.209 0.000 0.993 226 T CA -0.338 61.718 62.100 -0.073 0.000 0.967 226 T CB 0.383 69.253 68.868 0.004 0.000 0.960 226 T HN 0.419 nan 8.240 nan 0.000 0.441 227 I N 4.057 124.498 120.570 -0.215 0.000 2.389 227 I HA 0.601 4.771 4.170 -0.000 0.000 0.288 227 I C -0.606 175.369 176.117 -0.237 0.000 0.999 227 I CA -0.823 60.330 61.300 -0.245 0.000 1.129 227 I CB 1.598 39.482 38.000 -0.193 0.000 1.288 227 I HN 0.499 nan 8.210 nan 0.000 0.444 228 I N 5.775 126.176 120.570 -0.281 0.000 2.686 228 I HA 0.378 4.548 4.170 -0.000 0.000 0.295 228 I C -0.341 175.701 176.117 -0.124 0.000 1.114 228 I CA -0.302 60.883 61.300 -0.191 0.000 1.038 228 I CB 1.521 39.395 38.000 -0.209 0.000 1.238 228 I HN 0.745 nan 8.210 nan 0.000 0.420 229 N N 3.282 121.943 118.700 -0.065 0.000 2.725 229 N HA -0.175 4.565 4.740 -0.000 0.000 0.251 229 N C -1.096 174.396 175.510 -0.030 0.000 1.031 229 N CA 0.766 53.798 53.050 -0.030 0.000 0.720 229 N CB -0.643 37.846 38.487 0.004 0.000 0.930 229 N HN 0.489 nan 8.380 nan 0.000 0.543 230 S N -0.883 114.791 115.700 -0.043 0.000 2.638 230 S HA 0.304 4.774 4.470 -0.000 0.000 0.302 230 S C 0.660 175.253 174.600 -0.011 0.000 1.096 230 S CA -0.912 57.277 58.200 -0.018 0.000 0.953 230 S CB 1.921 65.091 63.200 -0.051 0.000 1.107 230 S HN 0.079 nan 8.310 nan 0.000 0.503 231 D N 1.434 121.851 120.400 0.028 0.000 2.144 231 D HA 0.033 4.673 4.640 -0.000 0.000 0.200 231 D C 0.004 176.279 176.300 -0.042 0.000 0.978 231 D CA 1.389 55.366 54.000 -0.038 0.000 0.833 231 D CB -0.007 40.709 40.800 -0.140 0.000 0.961 231 D HN 0.523 nan 8.370 nan 0.000 0.470 232 N N -1.684 116.999 118.700 -0.028 0.000 2.265 232 N HA 0.556 5.296 4.740 -0.000 0.000 0.300 232 N C 0.442 175.904 175.510 -0.079 0.000 1.148 232 N CA -0.602 52.434 53.050 -0.024 0.000 0.772 232 N CB 2.538 41.008 38.487 -0.030 0.000 1.434 232 N HN -0.043 nan 8.380 nan 0.000 0.481 233 G N -0.216 108.516 108.800 -0.112 0.000 2.543 233 G HA2 0.130 4.090 3.960 -0.000 0.000 0.221 233 G HA3 0.130 4.090 3.960 -0.000 0.000 0.221 233 G C -0.391 174.352 174.900 -0.261 0.000 1.902 233 G CA -0.032 44.961 45.100 -0.178 0.000 0.838 233 G HN 0.351 nan 8.290 nan 0.000 0.650 234 V N 1.463 121.166 119.914 -0.352 0.000 2.455 234 V HA 0.528 4.647 4.120 -0.000 0.000 0.273 234 V C 0.182 176.037 176.094 -0.397 0.000 1.045 234 V CA -0.131 61.817 62.300 -0.586 0.000 0.976 234 V CB 0.815 32.150 31.823 -0.813 0.000 0.993 234 V HN 0.508 nan 8.190 nan 0.000 0.475 235 R N 5.240 125.525 120.500 -0.359 0.000 2.564 235 R HA 0.661 5.001 4.340 -0.000 0.000 0.284 235 R C -1.669 174.495 176.300 -0.227 0.000 1.031 235 R CA -0.596 55.356 56.100 -0.246 0.000 0.904 235 R CB 1.542 31.725 30.300 -0.195 0.000 1.199 235 R HN 0.694 nan 8.270 nan 0.000 0.443 236 I N 5.199 125.625 120.570 -0.240 0.000 2.418 236 I HA 0.353 4.523 4.170 -0.000 0.000 0.287 236 I C -0.663 175.318 176.117 -0.228 0.000 1.008 236 I CA -0.914 60.238 61.300 -0.246 0.000 1.104 236 I CB 1.936 39.723 38.000 -0.355 0.000 1.264 236 I HN 0.583 nan 8.210 nan 0.000 0.438 237 K N 3.750 123.990 120.400 -0.266 0.000 2.463 237 K HA 0.639 4.959 4.320 -0.000 0.000 0.255 237 K C -0.704 175.769 176.600 -0.211 0.000 0.942 237 K CA -0.610 55.479 56.287 -0.331 0.000 0.814 237 K CB 2.026 34.031 32.500 -0.826 0.000 1.122 237 K HN 0.605 nan 8.250 nan 0.000 0.425 238 T N -0.185 114.324 114.554 -0.075 0.000 2.829 238 T HA 0.304 4.654 4.350 -0.000 0.000 0.280 238 T C -0.272 174.475 174.700 0.079 0.000 0.999 238 T CA -1.013 61.081 62.100 -0.011 0.000 0.983 238 T CB 0.840 69.704 68.868 -0.006 0.000 0.968 238 T HN 0.460 nan 8.240 nan 0.000 0.446 239 N N 2.640 121.393 118.700 0.088 0.000 2.468 239 N HA 0.122 4.862 4.740 -0.000 0.000 0.265 239 N C 0.288 175.842 175.510 0.073 0.000 1.199 239 N CA -0.241 52.883 53.050 0.123 0.000 0.928 239 N CB 0.545 39.087 38.487 0.092 0.000 1.059 239 N HN 0.763 nan 8.380 nan 0.000 0.467 240 I N 2.185 122.795 120.570 0.065 0.000 2.880 240 I HA -0.250 3.920 4.170 -0.000 0.000 0.296 240 I C 0.424 176.554 176.117 0.021 0.000 1.220 240 I CA 0.973 62.292 61.300 0.032 0.000 1.435 240 I CB 0.287 38.294 38.000 0.011 0.000 1.339 240 I HN 0.621 nan 8.210 nan 0.000 0.583 241 D N 3.152 123.560 120.400 0.014 0.000 3.076 241 D HA -0.174 4.466 4.640 -0.000 0.000 0.218 241 D C 0.201 176.508 176.300 0.011 0.000 1.156 241 D CA 1.322 55.327 54.000 0.010 0.000 0.921 241 D CB -1.153 39.651 40.800 0.005 0.000 1.113 241 D HN 0.813 nan 8.370 nan 0.000 0.418 242 T N -2.990 111.574 114.554 0.016 0.000 2.919 242 T HA 0.721 5.071 4.350 -0.000 0.000 0.282 242 T C 0.418 175.125 174.700 0.011 0.000 1.020 242 T CA -0.070 62.039 62.100 0.014 0.000 0.994 242 T CB 2.665 71.544 68.868 0.019 0.000 1.180 242 T HN 0.065 nan 8.240 nan 0.000 0.566 243 T N -2.801 111.758 114.554 0.009 0.000 2.924 243 T HA 0.868 5.218 4.350 -0.000 0.000 0.291 243 T C 0.191 174.894 174.700 0.004 0.000 1.045 243 T CA -0.190 61.914 62.100 0.007 0.000 1.015 243 T CB 1.366 70.237 68.868 0.005 0.000 1.103 243 T HN 1.595 nan 8.240 nan 0.000 0.496 244 G N -0.136 108.666 108.800 0.003 0.000 2.336 244 G HA2 0.516 4.476 3.960 -0.000 0.000 0.286 244 G HA3 0.516 4.476 3.960 -0.000 0.000 0.286 244 G C -1.330 173.570 174.900 0.000 0.000 1.269 244 G CA -0.154 44.945 45.100 -0.001 0.000 0.873 244 G HN 1.354 nan 8.290 nan 0.000 0.494 245 S N -1.628 114.069 115.700 -0.005 0.000 2.543 245 S HA 0.610 5.080 4.470 -0.000 0.000 0.273 245 S C -1.685 172.908 174.600 -0.012 0.000 1.152 245 S CA -0.381 57.818 58.200 -0.001 0.000 0.910 245 S CB 1.737 64.938 63.200 0.001 0.000 1.105 245 S HN 1.396 nan 8.310 nan 0.000 0.465 246 V N 4.385 124.294 119.914 -0.007 0.000 2.447 246 V HA 0.795 4.915 4.120 -0.000 0.000 0.292 246 V C -0.461 175.631 176.094 -0.003 0.000 1.021 246 V CA -0.384 61.900 62.300 -0.026 0.000 0.850 246 V CB 1.190 32.976 31.823 -0.061 0.000 1.005 246 V HN 0.998 nan 8.190 nan 0.000 0.426 247 S N 2.011 117.710 115.700 -0.002 0.000 2.556 247 S HA 0.686 5.156 4.470 -0.000 0.000 0.271 247 S C -0.920 173.693 174.600 0.023 0.000 1.135 247 S CA -0.746 57.472 58.200 0.030 0.000 0.858 247 S CB 2.145 65.367 63.200 0.037 0.000 1.114 247 S HN 0.674 nan 8.310 nan 0.000 0.468 248 D N -0.114 120.319 120.400 0.054 0.000 2.718 248 D HA -0.097 4.542 4.640 -0.000 0.000 0.242 248 D C -0.718 175.606 176.300 0.040 0.000 1.123 248 D CA 0.675 54.705 54.000 0.049 0.000 0.690 248 D CB -1.544 39.268 40.800 0.020 0.000 1.059 248 D HN 0.534 nan 8.370 nan 0.000 0.429 249 V N 0.512 120.484 119.914 0.097 0.000 2.435 249 V HA 0.581 4.701 4.120 -0.000 0.000 0.290 249 V C 0.751 176.974 176.094 0.215 0.000 1.030 249 V CA -0.097 62.273 62.300 0.117 0.000 0.881 249 V CB 2.307 34.202 31.823 0.120 0.000 0.983 249 V HN 0.173 nan 8.190 nan 0.000 0.445 250 T N 4.532 119.138 114.554 0.087 0.000 2.841 250 T HA 0.602 4.952 4.350 -0.000 0.000 0.285 250 T C -1.347 173.368 174.700 0.025 0.000 0.991 250 T CA -0.292 61.853 62.100 0.075 0.000 0.966 250 T CB 0.897 69.772 68.868 0.011 0.000 0.962 250 T HN 0.407 nan 8.240 nan 0.000 0.438 251 Y N 2.378 122.687 120.300 0.013 0.000 2.328 251 Y HA 0.606 5.156 4.550 -0.000 0.000 0.336 251 Y C 0.281 176.136 175.900 -0.074 0.000 0.960 251 Y CA -0.972 57.127 58.100 -0.001 0.000 1.134 251 Y CB 1.526 39.939 38.460 -0.078 0.000 1.166 251 Y HN 0.438 nan 8.280 nan 0.000 0.464 252 K N 2.562 123.008 120.400 0.075 0.000 2.468 252 K HA 0.362 4.682 4.320 -0.000 0.000 0.252 252 K C -1.284 175.337 176.600 0.035 0.000 0.932 252 K CA -0.597 55.708 56.287 0.030 0.000 0.794 252 K CB 1.243 33.753 32.500 0.016 0.000 1.241 252 K HN 0.618 nan 8.250 nan 0.000 0.428 253 D N 2.932 123.357 120.400 0.042 0.000 2.803 253 D HA -0.175 4.465 4.640 -0.000 0.000 0.233 253 D C -0.490 175.830 176.300 0.034 0.000 1.182 253 D CA 0.969 55.011 54.000 0.071 0.000 0.726 253 D CB -0.666 40.175 40.800 0.068 0.000 0.987 253 D HN 0.376 nan 8.370 nan 0.000 0.412 254 I N 0.687 121.236 120.570 -0.034 0.000 2.354 254 I HA 0.177 4.347 4.170 -0.000 0.000 0.292 254 I C 0.945 176.844 176.117 -0.365 0.000 0.989 254 I CA -0.195 61.036 61.300 -0.115 0.000 1.188 254 I CB 1.683 39.637 38.000 -0.077 0.000 1.342 254 I HN -0.201 nan 8.210 nan 0.000 0.457 255 T N 7.497 121.853 114.554 -0.329 0.000 2.744 255 T HA 0.567 4.917 4.350 -0.000 0.000 0.291 255 T C 0.138 174.669 174.700 -0.281 0.000 0.957 255 T CA -0.437 61.384 62.100 -0.465 0.000 1.002 255 T CB 0.869 69.619 68.868 -0.197 0.000 0.919 255 T HN 0.264 nan 8.240 nan 0.000 0.468 256 L N 3.439 124.496 121.223 -0.277 0.000 2.296 256 L HA 0.558 4.898 4.340 -0.000 0.000 0.286 256 L C 0.145 176.947 176.870 -0.113 0.000 1.023 256 L CA -0.750 53.984 54.840 -0.177 0.000 0.812 256 L CB 1.323 43.282 42.059 -0.166 0.000 1.223 256 L HN 0.548 nan 8.230 nan 0.000 0.421 257 T N 0.897 115.395 114.554 -0.094 0.000 2.864 257 T HA 0.186 4.536 4.350 -0.000 0.000 0.299 257 T C 0.235 174.907 174.700 -0.047 0.000 1.011 257 T CA -0.371 61.699 62.100 -0.051 0.000 0.975 257 T CB 1.275 70.126 68.868 -0.028 0.000 0.962 257 T HN 0.656 nan 8.240 nan 0.000 0.448 258 S N 2.980 118.660 115.700 -0.034 0.000 3.711 258 S HA -0.128 4.342 4.470 -0.000 0.000 0.374 258 S C 0.378 174.951 174.600 -0.045 0.000 0.969 258 S CA -0.245 57.937 58.200 -0.030 0.000 1.198 258 S CB -1.287 61.904 63.200 -0.015 0.000 0.903 258 S HN 0.564 nan 8.310 nan 0.000 0.493 259 I N 1.475 122.010 120.570 -0.057 0.000 2.556 259 I HA 0.217 4.387 4.170 -0.000 0.000 0.284 259 I C 1.497 177.571 176.117 -0.071 0.000 1.114 259 I CA 0.721 61.981 61.300 -0.066 0.000 1.418 259 I CB 0.597 38.553 38.000 -0.074 0.000 1.394 259 I HN 0.459 nan 8.210 nan 0.000 0.552 260 A N 6.339 129.115 122.820 -0.074 0.000 1.997 260 A HA 0.058 4.378 4.320 -0.000 0.000 0.212 260 A C 1.804 179.296 177.584 -0.153 0.000 1.178 260 A CA 0.687 52.670 52.037 -0.090 0.000 0.698 260 A CB 0.128 19.089 19.000 -0.065 0.000 0.842 260 A HN 0.602 nan 8.150 nan 0.000 0.458 261 K N -1.901 118.381 120.400 -0.198 0.000 2.353 261 K HA 0.310 4.630 4.320 -0.000 0.000 0.206 261 K C -0.853 175.331 176.600 -0.695 0.000 1.191 261 K CA 0.620 56.652 56.287 -0.424 0.000 0.897 261 K CB -0.020 32.259 32.500 -0.368 0.000 1.283 261 K HN 0.388 nan 8.250 nan 0.000 0.477 262 Y N -0.336 119.928 120.300 -0.061 0.000 2.354 262 Y HA 0.381 4.931 4.550 -0.000 0.000 0.330 262 Y C 1.253 177.106 175.900 -0.079 0.000 1.011 262 Y CA -0.719 57.348 58.100 -0.056 0.000 1.099 262 Y CB 2.030 40.459 38.460 -0.051 0.000 1.179 262 Y HN 0.120 nan 8.280 nan 0.000 0.442 263 G N 2.967 111.799 108.800 0.055 0.000 2.421 263 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.216 263 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.216 263 G C 0.292 175.151 174.900 -0.067 0.000 1.171 263 G CA 0.746 45.829 45.100 -0.029 0.000 0.775 263 G HN 0.519 nan 8.290 nan 0.000 0.543 264 I N -0.249 120.309 120.570 -0.020 0.000 2.478 264 I HA 0.491 4.661 4.170 -0.000 0.000 0.287 264 I C -1.377 174.742 176.117 0.003 0.000 1.042 264 I CA -0.741 60.517 61.300 -0.070 0.000 1.067 264 I CB 2.822 40.754 38.000 -0.113 0.000 1.233 264 I HN -0.084 nan 8.210 nan 0.000 0.431 265 V N 7.710 127.582 119.914 -0.069 0.000 2.623 265 V HA 0.612 4.731 4.120 -0.000 0.000 0.304 265 V C -1.313 174.719 176.094 -0.103 0.000 1.054 265 V CA -0.326 61.900 62.300 -0.124 0.000 0.882 265 V CB 2.322 33.955 31.823 -0.317 0.000 1.002 265 V HN 0.397 nan 8.190 nan 0.000 0.424 266 V N 6.847 126.743 119.914 -0.030 0.000 2.444 266 V HA 0.590 4.710 4.120 -0.000 0.000 0.294 266 V C -0.464 175.627 176.094 -0.004 0.000 1.022 266 V CA -0.449 61.845 62.300 -0.011 0.000 0.850 266 V CB 1.526 33.429 31.823 0.134 0.000 0.992 266 V HN 0.952 nan 8.190 nan 0.000 0.426 267 Q N 3.326 123.109 119.800 -0.028 0.000 2.309 267 Q HA 0.416 4.756 4.340 -0.000 0.000 0.270 267 Q C -0.203 175.819 176.000 0.037 0.000 1.023 267 Q CA -0.318 55.490 55.803 0.009 0.000 0.758 267 Q CB 2.587 31.347 28.738 0.037 0.000 1.247 267 Q HN 0.689 nan 8.270 nan 0.000 0.455 268 Q N 1.085 120.910 119.800 0.041 0.000 2.246 268 Q HA 0.025 4.365 4.340 -0.000 0.000 0.202 268 Q C 0.204 176.233 176.000 0.048 0.000 0.883 268 Q CA 0.076 55.905 55.803 0.043 0.000 0.952 268 Q CB 0.347 29.106 28.738 0.036 0.000 1.078 268 Q HN 0.492 nan 8.270 nan 0.000 0.493 269 N N -1.160 117.573 118.700 0.056 0.000 2.351 269 N HA -0.044 4.696 4.740 -0.000 0.000 0.254 269 N C -0.864 174.676 175.510 0.051 0.000 1.241 269 N CA -0.491 52.582 53.050 0.037 0.000 0.883 269 N CB -0.379 38.113 38.487 0.009 0.000 1.202 269 N HN 0.109 nan 8.380 nan 0.000 0.512 270 Y N 0.986 121.268 120.300 -0.030 0.000 2.620 270 Y HA 0.324 4.874 4.550 -0.000 0.000 0.330 270 Y C 1.601 177.490 175.900 -0.019 0.000 1.186 270 Y CA 2.075 60.156 58.100 -0.031 0.000 1.467 270 Y CB 0.288 38.727 38.460 -0.035 0.000 1.262 270 Y HN 0.434 nan 8.280 nan 0.000 0.550 271 G N 3.856 112.289 108.800 -0.612 0.000 2.339 271 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.209 271 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.209 271 G C -0.390 174.376 174.900 -0.224 0.000 1.015 271 G CA 0.168 45.045 45.100 -0.371 0.000 0.635 271 G HN 0.765 nan 8.290 nan 0.000 0.499 272 D N 0.383 120.688 120.400 -0.160 0.000 2.584 272 D HA 0.434 5.074 4.640 -0.000 0.000 0.238 272 D C 1.330 177.586 176.300 -0.072 0.000 1.302 272 D CA 0.694 54.634 54.000 -0.101 0.000 0.884 272 D CB 0.098 40.860 40.800 -0.063 0.000 1.456 272 D HN 0.297 nan 8.370 nan 0.000 0.528 273 T N -1.379 113.129 114.554 -0.078 0.000 3.163 273 T HA -0.061 4.289 4.350 -0.000 0.000 0.260 273 T C 1.619 176.303 174.700 -0.026 0.000 1.156 273 T CA 0.800 62.874 62.100 -0.043 0.000 1.072 273 T CB -0.129 68.717 68.868 -0.036 0.000 0.937 273 T HN 0.199 nan 8.240 nan 0.000 0.528 274 S N -0.149 115.534 115.700 -0.029 0.000 2.562 274 S HA 0.225 4.695 4.470 -0.000 0.000 0.221 274 S C 0.798 175.389 174.600 -0.016 0.000 0.975 274 S CA -0.538 57.651 58.200 -0.018 0.000 0.918 274 S CB -0.126 63.063 63.200 -0.018 0.000 0.772 274 S HN 0.358 nan 8.310 nan 0.000 0.531 275 S N 1.070 116.758 115.700 -0.019 0.000 2.704 275 S HA 0.562 5.032 4.470 -0.000 0.000 0.305 275 S C -0.310 174.283 174.600 -0.012 0.000 1.107 275 S CA -0.637 57.554 58.200 -0.015 0.000 0.993 275 S CB 1.563 64.753 63.200 -0.017 0.000 1.110 275 S HN 0.408 nan 8.310 nan 0.000 0.534 276 T N 4.316 118.864 114.554 -0.010 0.000 2.901 276 T HA 0.285 4.635 4.350 -0.000 0.000 0.301 276 T C -2.404 172.293 174.700 -0.005 0.000 1.012 276 T CA -0.687 61.408 62.100 -0.008 0.000 1.135 276 T CB 0.227 69.089 68.868 -0.009 0.000 0.936 276 T HN 0.303 nan 8.240 nan 0.000 0.539 277 P HA 0.180 nan 4.420 nan 0.000 0.268 277 P C 0.068 177.369 177.300 0.001 0.000 1.205 277 P CA -0.335 62.767 63.100 0.003 0.000 0.771 277 P CB 0.271 31.973 31.700 0.004 0.000 0.858 278 T N -2.454 112.104 114.554 0.007 0.000 2.936 278 T HA 0.470 4.820 4.350 -0.000 0.000 0.282 278 T C 0.829 175.532 174.700 0.006 0.000 1.003 278 T CA -0.414 61.689 62.100 0.004 0.000 1.005 278 T CB 0.732 69.604 68.868 0.006 0.000 1.097 278 T HN 0.423 nan 8.240 nan 0.000 0.532 279 T N -3.347 111.208 114.554 0.003 0.000 3.176 279 T HA 0.345 4.695 4.350 -0.000 0.000 0.263 279 T C 1.684 176.389 174.700 0.007 0.000 1.021 279 T CA 0.057 62.158 62.100 0.003 0.000 0.905 279 T CB -0.380 68.485 68.868 -0.005 0.000 1.057 279 T HN 0.793 nan 8.240 nan 0.000 0.558 280 G N 0.865 109.671 108.800 0.009 0.000 2.777 280 G HA2 0.279 4.239 3.960 -0.000 0.000 0.211 280 G HA3 0.279 4.239 3.960 -0.000 0.000 0.211 280 G C 0.371 175.278 174.900 0.012 0.000 1.149 280 G CA 0.051 45.157 45.100 0.009 0.000 0.785 280 G HN 0.517 nan 8.290 nan 0.000 0.536 281 V N 2.321 122.244 119.914 0.016 0.000 2.260 281 V HA 0.253 4.373 4.120 -0.000 0.000 0.263 281 V C -2.343 173.768 176.094 0.027 0.000 1.036 281 V CA -1.764 60.546 62.300 0.016 0.000 0.874 281 V CB 1.137 32.966 31.823 0.010 0.000 1.116 281 V HN -0.031 nan 8.190 nan 0.000 0.454 282 P HA 0.156 nan 4.420 nan 0.000 0.264 282 P C -0.401 176.948 177.300 0.081 0.000 1.183 282 P CA 0.530 63.664 63.100 0.056 0.000 0.763 282 P CB 0.545 32.274 31.700 0.047 0.000 0.807 283 I N 2.835 123.497 120.570 0.153 0.000 2.420 283 I HA 0.318 4.488 4.170 -0.000 0.000 0.282 283 I C 0.344 176.714 176.117 0.422 0.000 1.019 283 I CA -0.259 61.165 61.300 0.206 0.000 1.130 283 I CB 1.449 39.563 38.000 0.189 0.000 1.262 283 I HN 0.288 nan 8.210 nan 0.000 0.454 284 T N 0.330 115.056 114.554 0.286 0.000 2.907 284 T HA 0.380 4.730 4.350 -0.000 0.000 0.292 284 T C 0.010 174.872 174.700 0.271 0.000 1.043 284 T CA -0.654 61.649 62.100 0.338 0.000 1.003 284 T CB 2.118 71.103 68.868 0.195 0.000 1.084 284 T HN 0.660 nan 8.240 nan 0.000 0.483 285 D N 0.202 120.796 120.400 0.323 0.000 2.746 285 D HA -0.180 4.460 4.640 -0.000 0.000 0.236 285 D C -0.848 175.580 176.300 0.213 0.000 1.129 285 D CA 0.337 54.473 54.000 0.226 0.000 0.691 285 D CB -0.825 40.062 40.800 0.144 0.000 1.077 285 D HN 0.686 nan 8.370 nan 0.000 0.432 286 F N 0.584 120.495 119.950 -0.065 0.000 2.424 286 F HA 0.396 4.923 4.527 -0.000 0.000 0.356 286 F C -0.081 175.698 175.800 -0.035 0.000 1.110 286 F CA -0.634 57.200 58.000 -0.276 0.000 1.161 286 F CB 0.759 39.136 39.000 -1.038 0.000 1.115 286 F HN -0.224 nan 8.300 nan 0.000 0.507 287 V N 7.915 127.770 119.914 -0.099 0.000 2.444 287 V HA 0.307 4.427 4.120 -0.000 0.000 0.294 287 V C -0.226 175.676 176.094 -0.319 0.000 1.022 287 V CA -0.784 61.437 62.300 -0.132 0.000 0.850 287 V CB 1.612 33.442 31.823 0.012 0.000 0.992 287 V HN 0.632 nan 8.190 nan 0.000 0.426 288 L N 4.297 125.239 121.223 -0.469 0.000 2.272 288 L HA 0.633 4.973 4.340 -0.000 0.000 0.289 288 L C -0.696 176.027 176.870 -0.244 0.000 1.032 288 L CA -0.184 54.340 54.840 -0.527 0.000 0.810 288 L CB 1.530 42.920 42.059 -1.115 0.000 1.205 288 L HN 0.593 nan 8.230 nan 0.000 0.422 289 D N 4.444 124.762 120.400 -0.136 0.000 2.473 289 D HA 0.145 4.785 4.640 -0.000 0.000 0.253 289 D C -0.235 176.047 176.300 -0.029 0.000 1.233 289 D CA -0.417 53.549 54.000 -0.057 0.000 0.908 289 D CB 0.749 41.541 40.800 -0.014 0.000 1.170 289 D HN 0.480 nan 8.370 nan 0.000 0.558 290 N N 2.989 121.677 118.700 -0.021 0.000 2.699 290 N HA -0.166 4.574 4.740 -0.000 0.000 0.257 290 N C -1.807 173.753 175.510 0.084 0.000 1.077 290 N CA 0.496 53.573 53.050 0.044 0.000 0.702 290 N CB -1.053 37.471 38.487 0.061 0.000 0.886 290 N HN 0.122 nan 8.380 nan 0.000 0.549 291 V N 4.493 124.394 119.914 -0.021 0.000 2.350 291 V HA 0.494 4.614 4.120 -0.000 0.000 0.276 291 V C 0.392 176.458 176.094 -0.046 0.000 1.028 291 V CA -0.338 61.893 62.300 -0.114 0.000 0.860 291 V CB 1.263 32.929 31.823 -0.261 0.000 0.990 291 V HN 0.594 nan 8.190 nan 0.000 0.453 292 H N 2.959 121.973 119.070 -0.092 0.000 2.996 292 H HA 0.874 5.430 4.556 -0.000 0.000 0.368 292 H C -0.247 175.047 175.328 -0.057 0.000 1.185 292 H CA -0.247 55.761 56.048 -0.068 0.000 1.160 292 H CB 2.399 32.135 29.762 -0.045 0.000 1.820 292 H HN 0.875 nan 8.280 nan 0.000 0.547 293 G N 0.781 109.599 108.800 0.030 0.000 2.345 293 G HA2 0.274 4.234 3.960 -0.000 0.000 0.285 293 G HA3 0.274 4.234 3.960 -0.000 0.000 0.285 293 G C -1.509 173.387 174.900 -0.007 0.000 1.297 293 G CA -0.329 44.770 45.100 -0.002 0.000 0.875 293 G HN 1.029 nan 8.290 nan 0.000 0.506 294 S N -0.930 114.759 115.700 -0.019 0.000 2.472 294 S HA 0.793 5.263 4.470 -0.000 0.000 0.303 294 S C -0.350 174.229 174.600 -0.034 0.000 1.099 294 S CA -0.672 57.518 58.200 -0.017 0.000 1.077 294 S CB 1.855 65.051 63.200 -0.006 0.000 1.031 294 S HN 1.226 nan 8.310 nan 0.000 0.487 295 V N 2.842 122.737 119.914 -0.032 0.000 2.630 295 V HA 0.539 4.659 4.120 -0.000 0.000 0.305 295 V C 0.543 176.614 176.094 -0.039 0.000 1.046 295 V CA -0.914 61.360 62.300 -0.043 0.000 0.934 295 V CB 1.671 33.467 31.823 -0.045 0.000 1.003 295 V HN 0.962 nan 8.190 nan 0.000 0.451 296 V N 1.529 121.413 119.914 -0.049 0.000 3.003 296 V HA 0.277 4.397 4.120 -0.000 0.000 0.305 296 V C 1.510 177.577 176.094 -0.044 0.000 1.078 296 V CA 0.560 62.835 62.300 -0.042 0.000 1.083 296 V CB 0.978 32.775 31.823 -0.043 0.000 1.039 296 V HN 1.068 nan 8.190 nan 0.000 0.481 297 S N 1.359 117.039 115.700 -0.033 0.000 2.419 297 S HA -0.193 4.276 4.470 -0.000 0.000 0.235 297 S C 1.730 176.307 174.600 -0.039 0.000 1.019 297 S CA 1.477 59.660 58.200 -0.029 0.000 0.982 297 S CB -1.028 62.160 63.200 -0.020 0.000 0.789 297 S HN 1.460 nan 8.310 nan 0.000 0.490 298 S N 1.048 116.719 115.700 -0.049 0.000 2.489 298 S HA 0.334 4.804 4.470 -0.000 0.000 0.228 298 S C 1.157 175.700 174.600 -0.094 0.000 0.995 298 S CA 0.040 58.204 58.200 -0.060 0.000 0.934 298 S CB -0.755 62.412 63.200 -0.056 0.000 0.771 298 S HN 0.718 nan 8.310 nan 0.000 0.522 299 G N 0.477 109.210 108.800 -0.111 0.000 2.543 299 G HA2 0.524 4.484 3.960 -0.000 0.000 0.290 299 G HA3 0.524 4.484 3.960 -0.000 0.000 0.290 299 G C -0.937 173.872 174.900 -0.152 0.000 1.310 299 G CA -0.534 44.458 45.100 -0.181 0.000 1.025 299 G HN 0.253 nan 8.290 nan 0.000 0.502 300 T N 0.639 115.067 114.554 -0.210 0.000 2.807 300 T HA 0.249 4.599 4.350 -0.000 0.000 0.279 300 T C 0.957 175.670 174.700 0.022 0.000 0.993 300 T CA -0.645 61.414 62.100 -0.068 0.000 0.970 300 T CB 1.712 70.579 68.868 -0.002 0.000 0.950 300 T HN 0.388 nan 8.240 nan 0.000 0.441 301 N N 2.061 120.793 118.700 0.053 0.000 2.039 301 N HA 0.052 4.792 4.740 -0.000 0.000 0.193 301 N C 0.280 175.855 175.510 0.107 0.000 1.044 301 N CA 1.199 54.283 53.050 0.057 0.000 0.847 301 N CB 0.064 38.582 38.487 0.053 0.000 1.030 301 N HN 0.577 nan 8.380 nan 0.000 0.422 302 I N 0.439 121.099 120.570 0.150 0.000 2.569 302 I HA 0.273 4.443 4.170 -0.000 0.000 0.290 302 I C -1.345 174.884 176.117 0.186 0.000 1.088 302 I CA -0.855 60.553 61.300 0.180 0.000 1.047 302 I CB 2.769 40.901 38.000 0.219 0.000 1.237 302 I HN -0.118 nan 8.210 nan 0.000 0.421 303 L N 7.958 129.261 121.223 0.133 0.000 2.376 303 L HA 0.656 4.996 4.340 -0.000 0.000 0.275 303 L C -1.367 175.530 176.870 0.046 0.000 0.987 303 L CA -0.089 54.777 54.840 0.044 0.000 0.828 303 L CB 1.446 43.410 42.059 -0.159 0.000 1.249 303 L HN 0.449 nan 8.230 nan 0.000 0.409 304 I N 4.269 124.888 120.570 0.082 0.000 2.382 304 I HA 0.344 4.514 4.170 -0.000 0.000 0.285 304 I C -0.197 175.949 176.117 0.047 0.000 1.007 304 I CA -0.135 61.234 61.300 0.115 0.000 1.142 304 I CB 1.664 39.762 38.000 0.163 0.000 1.289 304 I HN 0.576 nan 8.210 nan 0.000 0.453 305 S N 4.879 120.601 115.700 0.036 0.000 2.497 305 S HA 0.302 4.772 4.470 -0.000 0.000 0.176 305 S C -0.292 174.322 174.600 0.022 0.000 1.445 305 S CA -0.504 57.703 58.200 0.012 0.000 1.092 305 S CB 0.036 63.232 63.200 -0.006 0.000 1.216 305 S HN 0.564 nan 8.310 nan 0.000 0.486 306 c N 1.755 120.360 118.600 0.008 0.000 2.398 306 c HA 0.775 5.345 4.570 -0.000 0.000 0.364 306 c C 1.603 175.679 174.090 -0.024 0.000 1.219 306 c CA -0.696 55.632 56.329 -0.002 0.000 2.312 306 c CB 0.382 42.856 42.510 -0.060 0.000 2.428 306 c HN 0.790 nan 8.230 nan 0.000 0.564 307 G N 0.906 109.697 108.800 -0.016 0.000 2.621 307 G HA2 0.363 4.323 3.960 -0.000 0.000 0.271 307 G HA3 0.363 4.323 3.960 -0.000 0.000 0.271 307 G C -0.150 174.726 174.900 -0.041 0.000 1.236 307 G CA -0.111 44.976 45.100 -0.021 0.000 0.958 307 G HN 0.758 nan 8.290 nan 0.000 0.512 308 S N -0.627 115.051 115.700 -0.037 0.000 2.414 308 S HA 0.433 4.902 4.470 -0.000 0.000 0.290 308 S C 1.395 175.965 174.600 -0.050 0.000 1.160 308 S CA 0.793 58.965 58.200 -0.048 0.000 1.069 308 S CB -0.360 62.818 63.200 -0.038 0.000 1.012 308 S HN 2.041 nan 8.310 nan 0.000 0.510 309 G N 3.438 112.195 108.800 -0.072 0.000 2.189 309 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.267 309 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.267 309 G C 0.765 175.633 174.900 -0.055 0.000 0.975 309 G CA 0.710 45.768 45.100 -0.071 0.000 0.644 309 G HN 1.327 nan 8.290 nan 0.000 0.537 310 S N -1.872 113.802 115.700 -0.043 0.000 2.593 310 S HA 0.435 4.905 4.470 -0.000 0.000 0.217 310 S C 0.630 175.240 174.600 0.016 0.000 0.966 310 S CA 0.385 58.581 58.200 -0.006 0.000 0.914 310 S CB 0.197 63.400 63.200 0.005 0.000 0.776 310 S HN 0.791 nan 8.310 nan 0.000 0.523 311 c N 2.715 121.277 118.600 -0.064 0.000 2.346 311 c HA 0.879 5.449 4.570 -0.000 0.000 0.326 311 c C 0.213 174.098 174.090 -0.342 0.000 1.224 311 c CA -0.700 55.559 56.329 -0.116 0.000 1.408 311 c CB 0.333 42.653 42.510 -0.317 0.000 2.089 311 c HN 0.666 nan 8.230 nan 0.000 0.456 312 S N 0.662 116.259 115.700 -0.172 0.000 2.656 312 S HA 0.744 5.213 4.470 -0.000 0.000 0.273 312 S C -0.894 173.743 174.600 0.062 0.000 1.168 312 S CA -0.378 57.688 58.200 -0.223 0.000 0.817 312 S CB 1.186 64.325 63.200 -0.102 0.000 1.146 312 S HN 0.889 nan 8.310 nan 0.000 0.475 313 D N -0.384 120.051 120.400 0.058 0.000 2.746 313 D HA -0.119 4.521 4.640 -0.000 0.000 0.241 313 D C -1.582 174.983 176.300 0.442 0.000 1.140 313 D CA 0.908 55.024 54.000 0.193 0.000 0.707 313 D CB -1.347 39.554 40.800 0.168 0.000 1.034 313 D HN 0.484 nan 8.370 nan 0.000 0.423 314 W N 0.457 121.774 121.300 0.029 0.000 2.520 314 W HA 0.590 5.250 4.660 -0.000 0.000 0.323 314 W C 0.275 176.800 176.519 0.011 0.000 1.062 314 W CA -0.824 56.550 57.345 0.048 0.000 1.215 314 W CB 1.291 30.728 29.460 -0.039 0.000 1.340 314 W HN -0.108 nan 8.180 nan 0.000 0.516 315 T N 2.884 117.620 114.554 0.304 0.000 2.791 315 T HA 0.292 4.642 4.350 -0.000 0.000 0.288 315 T C -1.360 173.580 174.700 0.400 0.000 0.999 315 T CA -0.329 61.917 62.100 0.243 0.000 0.952 315 T CB 0.596 69.556 68.868 0.154 0.000 0.938 315 T HN 0.113 nan 8.240 nan 0.000 0.444 316 W N 3.039 124.333 121.300 -0.010 0.000 2.362 316 W HA 0.496 5.156 4.660 -0.000 0.000 0.316 316 W C -0.131 176.373 176.519 -0.025 0.000 1.024 316 W CA -0.901 56.413 57.345 -0.052 0.000 1.270 316 W CB 0.898 30.341 29.460 -0.029 0.000 1.273 316 W HN 0.445 nan 8.180 nan 0.000 0.424 317 T N 2.309 116.935 114.554 0.120 0.000 2.841 317 T HA 0.225 4.575 4.350 -0.000 0.000 0.283 317 T C -0.371 174.345 174.700 0.026 0.000 1.000 317 T CA -0.717 61.427 62.100 0.073 0.000 0.977 317 T CB 1.734 70.632 68.868 0.050 0.000 0.979 317 T HN 0.331 nan 8.240 nan 0.000 0.446 318 D N 0.731 121.152 120.400 0.035 0.000 2.772 318 D HA -0.127 4.513 4.640 -0.000 0.000 0.233 318 D C -0.247 176.053 176.300 -0.000 0.000 1.143 318 D CA 0.490 54.500 54.000 0.016 0.000 0.700 318 D CB -1.237 39.568 40.800 0.007 0.000 1.076 318 D HN 0.363 nan 8.370 nan 0.000 0.430 319 V N 0.876 120.788 119.914 -0.004 0.000 2.408 319 V HA 0.304 4.424 4.120 -0.000 0.000 0.267 319 V C 0.815 176.907 176.094 -0.004 0.000 1.047 319 V CA 0.146 62.408 62.300 -0.063 0.000 0.937 319 V CB 1.675 33.404 31.823 -0.156 0.000 0.999 319 V HN 0.226 nan 8.190 nan 0.000 0.472 320 S N 5.123 120.826 115.700 0.006 0.000 2.259 320 S HA 0.471 4.941 4.470 -0.000 0.000 0.181 320 S C -0.795 173.822 174.600 0.029 0.000 1.589 320 S CA -0.409 57.809 58.200 0.030 0.000 1.234 320 S CB 0.508 63.732 63.200 0.039 0.000 1.119 320 S HN 0.421 nan 8.310 nan 0.000 0.458 321 V N 4.173 124.089 119.914 0.003 0.000 2.398 321 V HA 0.834 4.954 4.120 -0.000 0.000 0.286 321 V C 0.154 176.253 176.094 0.008 0.000 1.026 321 V CA -0.335 61.959 62.300 -0.009 0.000 0.868 321 V CB 1.309 33.107 31.823 -0.042 0.000 0.982 321 V HN 0.857 nan 8.190 nan 0.000 0.443 322 S N 2.518 118.222 115.700 0.006 0.000 2.656 322 S HA 0.891 5.361 4.470 -0.000 0.000 0.273 322 S C 0.353 174.954 174.600 0.001 0.000 1.168 322 S CA 0.243 58.449 58.200 0.010 0.000 0.817 322 S CB 1.862 65.071 63.200 0.015 0.000 1.146 322 S HN 1.995 nan 8.310 nan 0.000 0.475 323 G N -0.549 108.251 108.800 0.001 0.000 2.278 323 G HA2 0.099 4.059 3.960 -0.000 0.000 0.210 323 G HA3 0.099 4.059 3.960 -0.000 0.000 0.210 323 G C 0.603 175.496 174.900 -0.011 0.000 1.000 323 G CA 0.217 45.314 45.100 -0.005 0.000 0.635 323 G HN 1.564 nan 8.290 nan 0.000 0.495 324 G N -0.092 108.700 108.800 -0.012 0.000 2.671 324 G HA2 0.608 4.568 3.960 -0.000 0.000 0.275 324 G HA3 0.608 4.568 3.960 -0.000 0.000 0.275 324 G C -0.081 174.814 174.900 -0.009 0.000 1.368 324 G CA -0.460 44.627 45.100 -0.022 0.000 1.044 324 G HN 0.407 nan 8.290 nan 0.000 0.543 325 K N -0.340 120.052 120.400 -0.013 0.000 2.202 325 K HA 0.357 4.677 4.320 -0.000 0.000 0.264 325 K C -0.290 176.324 176.600 0.023 0.000 1.010 325 K CA 0.106 56.394 56.287 0.003 0.000 0.940 325 K CB 0.744 33.242 32.500 -0.003 0.000 0.983 325 K HN 0.271 nan 8.250 nan 0.000 0.475 326 T N 1.198 115.770 114.554 0.030 0.000 2.771 326 T HA 0.068 4.418 4.350 -0.000 0.000 0.291 326 T C 0.011 174.741 174.700 0.050 0.000 0.954 326 T CA -0.297 61.830 62.100 0.045 0.000 1.045 326 T CB 1.119 70.010 68.868 0.038 0.000 0.917 326 T HN 0.477 nan 8.240 nan 0.000 0.484 327 S N 1.926 117.669 115.700 0.071 0.000 2.565 327 S HA 0.187 4.656 4.470 -0.000 0.000 0.276 327 S C 1.303 175.932 174.600 0.049 0.000 1.326 327 S CA -0.649 57.593 58.200 0.071 0.000 1.045 327 S CB 0.360 63.620 63.200 0.100 0.000 0.918 327 S HN 0.759 nan 8.310 nan 0.000 0.505 328 S N 3.152 118.875 115.700 0.038 0.000 2.540 328 S HA 0.206 4.676 4.470 -0.000 0.000 0.218 328 S C 0.517 175.129 174.600 0.021 0.000 0.977 328 S CA -0.451 57.764 58.200 0.025 0.000 0.918 328 S CB -0.163 63.048 63.200 0.018 0.000 0.806 328 S HN 0.819 nan 8.310 nan 0.000 0.496 329 K N 0.502 120.919 120.400 0.029 0.000 2.593 329 K HA 0.374 4.694 4.320 -0.000 0.000 0.208 329 K C -0.521 176.089 176.600 0.017 0.000 1.051 329 K CA -0.437 55.862 56.287 0.021 0.000 1.111 329 K CB -0.148 32.368 32.500 0.027 0.000 0.849 329 K HN 0.193 nan 8.250 nan 0.000 0.479 330 c N 2.487 121.097 118.600 0.017 0.000 2.605 330 c HA 0.333 4.903 4.570 -0.000 0.000 0.404 330 c C 0.983 175.065 174.090 -0.014 0.000 1.284 330 c CA -0.301 56.033 56.329 0.009 0.000 2.199 330 c CB 0.400 42.920 42.510 0.016 0.000 2.647 330 c HN 0.553 nan 8.230 nan 0.000 0.604 331 T N 0.054 114.594 114.554 -0.023 0.000 2.876 331 T HA 0.445 4.795 4.350 -0.000 0.000 0.289 331 T C -0.144 174.513 174.700 -0.071 0.000 1.014 331 T CA -0.584 61.492 62.100 -0.041 0.000 0.986 331 T CB 0.944 69.794 68.868 -0.031 0.000 1.021 331 T HN 0.713 nan 8.240 nan 0.000 0.458 332 N N 0.029 118.674 118.700 -0.090 0.000 2.740 332 N HA -0.126 4.614 4.740 -0.000 0.000 0.248 332 N C -0.251 175.134 175.510 -0.209 0.000 1.062 332 N CA 0.412 53.384 53.050 -0.131 0.000 0.704 332 N CB -1.514 36.906 38.487 -0.112 0.000 0.968 332 N HN 0.683 nan 8.380 nan 0.000 0.547 333 V N 1.831 121.624 119.914 -0.202 0.000 2.485 333 V HA 0.120 4.240 4.120 -0.000 0.000 0.287 333 V C -1.104 174.766 176.094 -0.373 0.000 1.022 333 V CA -0.782 61.340 62.300 -0.297 0.000 1.067 333 V CB 0.420 32.117 31.823 -0.210 0.000 0.967 333 V HN 0.134 nan 8.190 nan 0.000 0.479 334 P HA 0.141 nan 4.420 nan 0.000 0.269 334 P C -0.049 177.012 177.300 -0.398 0.000 1.215 334 P CA -0.192 62.578 63.100 -0.549 0.000 0.780 334 P CB 0.453 31.602 31.700 -0.919 0.000 0.898 335 S N 0.304 115.841 115.700 -0.272 0.000 2.560 335 S HA 0.368 4.838 4.470 -0.000 0.000 0.284 335 S C 1.498 175.990 174.600 -0.181 0.000 1.327 335 S CA 0.978 59.065 58.200 -0.188 0.000 1.055 335 S CB -0.044 63.082 63.200 -0.124 0.000 0.868 335 S HN 0.930 nan 8.310 nan 0.000 0.506 336 G N 0.803 109.516 108.800 -0.146 0.000 2.213 336 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.236 336 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.236 336 G C 0.031 174.799 174.900 -0.220 0.000 0.991 336 G CA 0.045 45.082 45.100 -0.106 0.000 0.629 336 G HN 1.197 nan 8.290 nan 0.000 0.517 337 A N -0.954 121.609 122.820 -0.428 0.000 2.387 337 A HA 1.003 5.323 4.320 -0.000 0.000 0.303 337 A C -0.010 177.312 177.584 -0.437 0.000 1.145 337 A CA 0.475 52.019 52.037 -0.821 0.000 0.801 337 A CB 1.954 20.094 19.000 -1.432 0.000 1.342 337 A HN 1.781 nan 8.150 nan 0.000 0.440 338 S N -1.326 114.170 115.700 -0.341 0.000 2.547 338 S HA 0.547 5.017 4.470 -0.000 0.000 0.270 338 S C -0.669 173.988 174.600 0.096 0.000 1.150 338 S CA -0.467 57.693 58.200 -0.066 0.000 0.850 338 S CB 0.676 63.891 63.200 0.023 0.000 1.118 338 S HN 1.087 nan 8.310 nan 0.000 0.461 339 c N 0.000 118.648 118.600 0.080 0.000 2.653 339 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 339 c CA 0.000 56.406 56.329 0.128 0.000 1.963 339 c CB 0.000 42.563 42.510 0.088 0.000 2.134 339 c HN 0.000 nan 8.230 nan 0.000 0.568