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 1fo6_1_B DATA FIRST_RESID 3 DATA SEQUENCE RQMILAVGQQ GPIARAETRE QVVGRLLDML TNAASRGVNF IVFPELALTT DATA SEQUENCE FFPRWHFTDE AELDSFYETE MPGPVVRPLF ETAAELGIGF NLGYAELVVE DATA SEQUENCE GGVKRRFNTS ILVDKSGKIV GKYRKIHLPG HKEYEAYRPF QHLEKRYFEP DATA SEQUENCE GDLGFPVYDV DAAKMGMFIC NDRRWPETWR VMGLKGAEII CGGYNTPTHN DATA SEQUENCE PPVPQHDHLT SFHHLLSMQA GSYQNGAWSA AAGKVGMEEG CMLLGHSCIV DATA SEQUENCE APTGEIVALT TTLEDEVITA ALDLDRCREL REHIFNFKAH RQPQHYGLIA DATA SEQUENCE EF 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.276 176.300 -0.040 0.000 0.893 3 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 3 R CB 0.000 30.302 30.300 0.004 0.000 0.687 4 Q N 1.222 120.993 119.800 -0.049 0.000 2.394 4 Q HA 0.773 5.146 4.340 0.054 0.000 0.273 4 Q C -0.319 175.628 176.000 -0.087 0.000 1.089 4 Q CA -0.548 55.209 55.803 -0.078 0.000 0.812 4 Q CB 3.060 31.770 28.738 -0.047 0.000 1.353 4 Q HN 0.092 nan 8.270 nan 0.000 0.438 5 M N -0.742 118.782 119.600 -0.127 0.000 2.949 5 M HA 0.585 5.098 4.480 0.054 0.000 0.270 5 M C -1.859 174.370 176.300 -0.118 0.000 1.221 5 M CA -1.082 54.157 55.300 -0.102 0.000 0.818 5 M CB 1.497 34.036 32.600 -0.101 0.000 1.635 5 M HN 0.320 nan 8.290 nan 0.000 0.492 6 I N 2.688 123.215 120.570 -0.071 0.000 2.418 6 I HA 0.538 4.740 4.170 0.054 0.000 0.287 6 I C -1.094 175.004 176.117 -0.033 0.000 1.008 6 I CA -0.617 60.645 61.300 -0.063 0.000 1.104 6 I CB 1.460 39.442 38.000 -0.030 0.000 1.264 6 I HN 0.715 nan 8.210 nan 0.000 0.438 7 L N 6.328 127.522 121.223 -0.048 0.000 2.334 7 L HA 0.927 5.300 4.340 0.054 0.000 0.275 7 L C -0.224 176.664 176.870 0.031 0.000 1.036 7 L CA 0.058 54.906 54.840 0.013 0.000 0.807 7 L CB 1.586 43.627 42.059 -0.030 0.000 1.231 7 L HN 0.743 nan 8.230 nan 0.000 0.438 8 A N 3.541 126.389 122.820 0.047 0.000 2.532 8 A HA 0.868 5.221 4.320 0.054 0.000 0.290 8 A C -1.661 175.927 177.584 0.007 0.000 1.143 8 A CA -0.595 51.452 52.037 0.016 0.000 0.728 8 A CB 1.806 20.789 19.000 -0.028 0.000 1.317 8 A HN 0.506 nan 8.150 nan 0.000 0.414 9 V N 0.251 120.173 119.914 0.013 0.000 2.531 9 V HA 0.622 4.775 4.120 0.054 0.000 0.301 9 V C 0.516 176.615 176.094 0.008 0.000 1.034 9 V CA 0.017 62.327 62.300 0.017 0.000 0.865 9 V CB 1.905 33.788 31.823 0.099 0.000 0.995 9 V HN 1.302 nan 8.190 nan 0.000 0.424 10 G N 3.624 112.410 108.800 -0.024 0.000 2.922 10 G HA2 0.380 4.373 3.960 0.054 0.000 0.335 10 G HA3 0.380 4.373 3.960 0.054 0.000 0.335 10 G C -0.213 174.800 174.900 0.189 0.000 1.016 10 G CA -0.266 44.914 45.100 0.133 0.000 1.306 10 G HN 0.679 nan 8.290 nan 0.000 0.465 11 Q N 1.532 121.398 119.800 0.110 0.000 2.392 11 Q HA 0.205 4.577 4.340 0.054 0.000 0.262 11 Q C -0.197 175.836 176.000 0.055 0.000 1.003 11 Q CA 0.150 55.992 55.803 0.065 0.000 0.888 11 Q CB 0.801 29.570 28.738 0.052 0.000 1.260 11 Q HN 0.531 nan 8.270 nan 0.000 0.435 12 Q N 1.326 121.133 119.800 0.011 0.000 2.274 12 Q HA 0.488 4.860 4.340 0.054 0.000 0.260 12 Q C -0.182 175.807 176.000 -0.019 0.000 0.974 12 Q CA -0.553 55.248 55.803 -0.003 0.000 0.876 12 Q CB 1.952 30.681 28.738 -0.015 0.000 1.297 12 Q HN 0.865 nan 8.270 nan 0.000 0.446 13 G N 2.083 110.879 108.800 -0.007 0.000 2.553 13 G HA2 0.333 4.326 3.960 0.054 0.000 0.278 13 G HA3 0.333 4.326 3.960 0.054 0.000 0.278 13 G C -2.477 172.420 174.900 -0.005 0.000 1.349 13 G CA -1.086 44.010 45.100 -0.008 0.000 1.037 13 G HN 0.344 nan 8.290 nan 0.000 0.508 14 P HA 0.165 nan 4.420 nan 0.000 0.267 14 P C -0.514 176.811 177.300 0.041 0.000 1.200 14 P CA 0.361 63.473 63.100 0.019 0.000 0.772 14 P CB 0.638 32.353 31.700 0.025 0.000 0.855 15 I N 1.822 122.434 120.570 0.069 0.000 2.382 15 I HA 0.402 4.604 4.170 0.054 0.000 0.285 15 I C 0.599 176.802 176.117 0.144 0.000 1.007 15 I CA -0.869 60.489 61.300 0.096 0.000 1.142 15 I CB 1.442 39.509 38.000 0.112 0.000 1.289 15 I HN 0.328 nan 8.210 nan 0.000 0.453 16 A N 5.995 128.894 122.820 0.132 0.000 2.346 16 A HA 0.246 4.599 4.320 0.054 0.000 0.252 16 A C 1.503 179.232 177.584 0.241 0.000 1.089 16 A CA -0.153 51.986 52.037 0.171 0.000 0.797 16 A CB 0.302 19.375 19.000 0.122 0.000 1.047 16 A HN 0.910 nan 8.150 nan 0.000 0.494 17 R N 0.163 120.849 120.500 0.311 0.000 2.127 17 R HA -0.146 4.227 4.340 0.054 0.000 0.238 17 R C 1.234 177.689 176.300 0.258 0.000 1.134 17 R CA 1.890 58.226 56.100 0.394 0.000 0.975 17 R CB -0.201 30.275 30.300 0.292 0.000 0.865 17 R HN 0.752 nan 8.270 nan 0.000 0.447 18 A N 0.032 122.938 122.820 0.142 0.000 2.503 18 A HA 0.115 4.468 4.320 0.054 0.000 0.263 18 A C -0.074 177.540 177.584 0.050 0.000 1.258 18 A CA -0.495 51.581 52.037 0.065 0.000 0.936 18 A CB 0.064 19.082 19.000 0.029 0.000 1.070 18 A HN 0.424 nan 8.150 nan 0.000 0.522 19 E N 1.611 121.860 120.200 0.081 0.000 2.384 19 E HA 0.238 4.620 4.350 0.054 0.000 0.266 19 E C 0.472 177.093 176.600 0.035 0.000 1.012 19 E CA 0.253 56.686 56.400 0.055 0.000 0.901 19 E CB 0.567 30.309 29.700 0.069 0.000 0.967 19 E HN 0.427 nan 8.360 nan 0.000 0.435 20 T N 1.890 116.450 114.554 0.009 0.000 2.882 20 T HA 0.230 4.612 4.350 0.054 0.000 0.287 20 T C 1.048 175.743 174.700 -0.009 0.000 1.014 20 T CA -0.529 61.565 62.100 -0.011 0.000 1.049 20 T CB 1.293 70.148 68.868 -0.022 0.000 1.001 20 T HN 0.603 nan 8.240 nan 0.000 0.525 21 R N 0.361 120.850 120.500 -0.020 0.000 2.105 21 R HA -0.108 4.264 4.340 0.054 0.000 0.239 21 R C 2.451 178.733 176.300 -0.030 0.000 1.135 21 R CA 1.772 57.861 56.100 -0.019 0.000 0.967 21 R CB -0.296 29.990 30.300 -0.024 0.000 0.861 21 R HN 0.887 nan 8.270 nan 0.000 0.442 22 E N 0.951 121.132 120.200 -0.031 0.000 2.110 22 E HA -0.243 4.140 4.350 0.054 0.000 0.193 22 E C 1.881 178.461 176.600 -0.034 0.000 0.988 22 E CA 1.254 57.634 56.400 -0.033 0.000 0.804 22 E CB 0.156 29.839 29.700 -0.029 0.000 0.745 22 E HN 0.401 nan 8.360 nan 0.000 0.458 23 Q N -0.224 119.561 119.800 -0.026 0.000 2.079 23 Q HA -0.130 4.243 4.340 0.054 0.000 0.200 23 Q C 2.337 178.317 176.000 -0.035 0.000 0.974 23 Q CA 1.521 57.309 55.803 -0.023 0.000 0.840 23 Q CB 0.137 28.869 28.738 -0.009 0.000 0.898 23 Q HN 0.214 nan 8.270 nan 0.000 0.430 24 V N 0.237 120.131 119.914 -0.035 0.000 2.295 24 V HA -0.237 3.916 4.120 0.054 0.000 0.246 24 V C 2.262 178.292 176.094 -0.107 0.000 1.049 24 V CA 1.445 63.711 62.300 -0.057 0.000 1.024 24 V CB -0.550 31.252 31.823 -0.034 0.000 0.648 24 V HN 0.182 nan 8.190 nan 0.000 0.447 25 V N 1.106 120.958 119.914 -0.103 0.000 2.287 25 V HA -0.246 3.906 4.120 0.054 0.000 0.248 25 V C 2.696 178.710 176.094 -0.133 0.000 1.053 25 V CA 2.333 64.552 62.300 -0.136 0.000 1.027 25 V CB -1.565 30.201 31.823 -0.095 0.000 0.646 25 V HN 0.624 nan 8.190 nan 0.000 0.447 26 G N -0.307 108.439 108.800 -0.089 0.000 2.469 26 G HA2 -0.293 3.700 3.960 0.054 0.000 0.219 26 G HA3 -0.293 3.700 3.960 0.054 0.000 0.219 26 G C 1.745 176.595 174.900 -0.083 0.000 1.150 26 G CA 1.050 46.106 45.100 -0.073 0.000 0.763 26 G HN 0.471 nan 8.290 nan 0.000 0.561 27 R N -0.292 120.153 120.500 -0.091 0.000 2.075 27 R HA 0.126 4.499 4.340 0.054 0.000 0.232 27 R C 2.664 178.882 176.300 -0.137 0.000 1.126 27 R CA 0.864 56.911 56.100 -0.089 0.000 0.963 27 R CB -0.449 29.807 30.300 -0.073 0.000 0.858 27 R HN 0.329 nan 8.270 nan 0.000 0.435 28 L N 0.634 121.714 121.223 -0.239 0.000 2.046 28 L HA -0.199 4.174 4.340 0.054 0.000 0.208 28 L C 2.369 179.085 176.870 -0.256 0.000 1.077 28 L CA 1.244 55.839 54.840 -0.409 0.000 0.747 28 L CB -0.541 41.110 42.059 -0.680 0.000 0.896 28 L HN 0.208 nan 8.230 nan 0.000 0.432 29 L N -0.451 120.660 121.223 -0.186 0.000 2.042 29 L HA -0.248 4.124 4.340 0.054 0.000 0.210 29 L C 2.328 179.161 176.870 -0.062 0.000 1.076 29 L CA 1.215 55.987 54.840 -0.114 0.000 0.749 29 L CB -0.785 41.220 42.059 -0.091 0.000 0.893 29 L HN 0.312 nan 8.230 nan 0.000 0.432 30 D N -0.085 120.283 120.400 -0.054 0.000 2.123 30 D HA -0.208 4.465 4.640 0.054 0.000 0.196 30 D C 2.348 178.645 176.300 -0.004 0.000 0.992 30 D CA 1.367 55.351 54.000 -0.025 0.000 0.833 30 D CB -0.156 40.630 40.800 -0.023 0.000 0.954 30 D HN 0.307 nan 8.370 nan 0.000 0.455 31 M N -0.008 119.596 119.600 0.007 0.000 2.117 31 M HA -0.124 4.388 4.480 0.054 0.000 0.262 31 M C 2.379 178.722 176.300 0.072 0.000 1.065 31 M CA 0.942 56.281 55.300 0.066 0.000 1.114 31 M CB -0.313 32.374 32.600 0.144 0.000 1.361 31 M HN 0.033 nan 8.290 nan 0.000 0.408 32 L N -0.547 120.715 121.223 0.066 0.000 2.046 32 L HA -0.215 4.158 4.340 0.054 0.000 0.208 32 L C 2.521 179.396 176.870 0.008 0.000 1.077 32 L CA 1.355 56.218 54.840 0.038 0.000 0.747 32 L CB -0.896 41.161 42.059 -0.003 0.000 0.896 32 L HN 0.328 nan 8.230 nan 0.000 0.432 33 T N -0.768 113.787 114.554 0.001 0.000 2.652 33 T HA -0.226 4.157 4.350 0.054 0.000 0.267 33 T C 1.781 176.484 174.700 0.005 0.000 1.039 33 T CA 1.675 63.775 62.100 -0.001 0.000 1.153 33 T CB -0.382 68.483 68.868 -0.005 0.000 0.863 33 T HN 0.373 nan 8.240 nan 0.000 0.428 34 N N 1.134 119.840 118.700 0.011 0.000 2.069 34 N HA -0.173 4.600 4.740 0.054 0.000 0.191 34 N C 2.142 177.660 175.510 0.013 0.000 1.031 34 N CA 1.646 54.705 53.050 0.014 0.000 0.852 34 N CB -0.245 38.255 38.487 0.021 0.000 1.018 34 N HN 0.384 nan 8.380 nan 0.000 0.423 35 A N 1.065 123.893 122.820 0.012 0.000 1.883 35 A HA -0.062 4.290 4.320 0.054 0.000 0.217 35 A C 2.439 180.023 177.584 -0.000 0.000 1.186 35 A CA 2.211 54.248 52.037 0.002 0.000 0.624 35 A CB -1.140 17.852 19.000 -0.014 0.000 0.822 35 A HN 0.496 nan 8.150 nan 0.000 0.444 36 A N 0.180 123.000 122.820 -0.001 0.000 2.024 36 A HA -0.082 4.270 4.320 0.054 0.000 0.220 36 A C 2.356 179.942 177.584 0.003 0.000 1.164 36 A CA 2.198 54.235 52.037 0.000 0.000 0.643 36 A CB -0.913 18.087 19.000 0.001 0.000 0.806 36 A HN 1.126 nan 8.150 nan 0.000 0.451 37 S N -1.124 114.578 115.700 0.005 0.000 2.607 37 S HA 0.036 4.539 4.470 0.054 0.000 0.224 37 S C 1.282 175.886 174.600 0.006 0.000 0.969 37 S CA 0.633 58.837 58.200 0.006 0.000 0.927 37 S CB -0.182 63.022 63.200 0.007 0.000 0.772 37 S HN 0.592 nan 8.310 nan 0.000 0.533 38 R N 0.171 120.674 120.500 0.006 0.000 2.577 38 R HA 0.358 4.731 4.340 0.054 0.000 0.344 38 R C 1.106 177.408 176.300 0.004 0.000 1.037 38 R CA 0.258 56.362 56.100 0.007 0.000 1.102 38 R CB 0.425 30.730 30.300 0.010 0.000 1.313 38 R HN 0.438 nan 8.270 nan 0.000 0.561 39 G N 1.069 109.870 108.800 0.003 0.000 2.179 39 G HA2 -0.272 3.721 3.960 0.054 0.000 0.257 39 G HA3 -0.272 3.721 3.960 0.054 0.000 0.257 39 G C 0.315 175.214 174.900 -0.001 0.000 1.010 39 G CA 0.212 45.313 45.100 0.001 0.000 0.736 39 G HN 0.163 nan 8.290 nan 0.000 0.513 40 V N -0.277 119.637 119.914 -0.001 0.000 2.872 40 V HA 0.176 4.329 4.120 0.054 0.000 0.307 40 V C 1.378 177.477 176.094 0.008 0.000 1.072 40 V CA 1.331 63.631 62.300 -0.001 0.000 1.148 40 V CB 1.262 33.079 31.823 -0.010 0.000 0.954 40 V HN 0.500 nan 8.190 nan 0.000 0.490 41 N N 1.625 120.341 118.700 0.027 0.000 2.332 41 N HA 0.287 5.060 4.740 0.054 0.000 0.190 41 N C -0.590 174.994 175.510 0.122 0.000 1.117 41 N CA 0.013 53.096 53.050 0.055 0.000 0.883 41 N CB 0.766 39.283 38.487 0.050 0.000 1.089 41 N HN 0.581 nan 8.380 nan 0.000 0.480 42 F N 1.037 120.955 119.950 -0.053 0.000 2.615 42 F HA 0.538 5.098 4.527 0.056 0.000 0.312 42 F C -1.944 173.798 175.800 -0.098 0.000 1.119 42 F CA -1.091 56.874 58.000 -0.059 0.000 0.979 42 F CB 1.552 40.514 39.000 -0.064 0.000 1.266 42 F HN -0.278 nan 8.300 nan 0.000 0.444 43 I N 6.125 126.336 120.570 -0.599 0.000 2.582 43 I HA 0.640 4.843 4.170 0.054 0.000 0.292 43 I C -1.554 174.172 176.117 -0.652 0.000 1.066 43 I CA -0.890 60.129 61.300 -0.468 0.000 1.053 43 I CB 1.907 39.573 38.000 -0.557 0.000 1.241 43 I HN 0.380 nan 8.210 nan 0.000 0.421 44 V N 7.502 127.210 119.914 -0.342 0.000 2.406 44 V HA 0.370 4.523 4.120 0.054 0.000 0.272 44 V C -0.353 175.552 176.094 -0.316 0.000 1.043 44 V CA -0.176 62.008 62.300 -0.195 0.000 0.915 44 V CB 0.740 32.600 31.823 0.062 0.000 0.988 44 V HN 0.427 nan 8.190 nan 0.000 0.466 45 F N 5.489 125.464 119.950 0.041 0.000 2.497 45 F HA 0.667 5.227 4.527 0.054 0.000 0.331 45 F C -1.932 173.878 175.800 0.018 0.000 1.060 45 F CA -2.708 55.299 58.000 0.013 0.000 0.989 45 F CB 0.871 39.868 39.000 -0.006 0.000 1.245 45 F HN 0.294 nan 8.300 nan 0.000 0.486 46 P HA 0.087 nan 4.420 nan 0.000 0.277 46 P C -0.935 176.420 177.300 0.091 0.000 1.276 46 P CA -0.619 62.521 63.100 0.066 0.000 0.788 46 P CB 0.414 32.103 31.700 -0.018 0.000 1.114 47 E N 1.084 121.319 120.200 0.059 0.000 2.338 47 E HA 0.106 4.489 4.350 0.054 0.000 0.272 47 E C -0.284 176.387 176.600 0.117 0.000 1.029 47 E CA -0.338 56.115 56.400 0.088 0.000 0.872 47 E CB -0.256 29.505 29.700 0.102 0.000 1.015 47 E HN 0.338 nan 8.360 nan 0.000 0.417 48 L N 2.766 124.071 121.223 0.137 0.000 3.713 48 L HA -0.295 4.077 4.340 0.054 0.000 0.499 48 L C 0.802 177.786 176.870 0.189 0.000 1.281 48 L CA 0.380 55.337 54.840 0.195 0.000 0.796 48 L CB -1.443 40.752 42.059 0.227 0.000 1.535 48 L HN 0.703 nan 8.230 nan 0.000 0.851 49 A N -0.078 122.842 122.820 0.167 0.000 2.208 49 A HA 0.242 4.595 4.320 0.054 0.000 0.209 49 A C 1.685 179.316 177.584 0.078 0.000 1.161 49 A CA 0.768 52.867 52.037 0.104 0.000 0.782 49 A CB 0.001 19.046 19.000 0.075 0.000 0.816 49 A HN 0.603 nan 8.150 nan 0.000 0.477 50 L N -0.212 121.092 121.223 0.134 0.000 2.640 50 L HA 0.165 4.537 4.340 0.054 0.000 0.230 50 L C 0.882 177.835 176.870 0.139 0.000 1.123 50 L CA 0.644 55.542 54.840 0.098 0.000 0.900 50 L CB 0.047 42.165 42.059 0.099 0.000 1.146 50 L HN 0.516 nan 8.230 nan 0.000 0.484 51 T N -6.183 108.500 114.554 0.215 0.000 2.754 51 T HA 0.233 4.615 4.350 0.054 0.000 0.296 51 T C -0.120 174.768 174.700 0.314 0.000 1.205 51 T CA -0.500 61.778 62.100 0.296 0.000 1.009 51 T CB 1.967 71.123 68.868 0.480 0.000 1.368 51 T HN -0.205 nan 8.240 nan 0.000 0.509 52 T N -0.022 114.762 114.554 0.383 0.000 2.680 52 T HA 0.332 4.715 4.350 0.054 0.000 0.314 52 T C -0.647 174.235 174.700 0.303 0.000 1.045 52 T CA -0.360 61.939 62.100 0.332 0.000 1.025 52 T CB -0.309 68.815 68.868 0.428 0.000 1.000 52 T HN 0.486 nan 8.240 nan 0.000 0.535 53 F N 4.540 124.480 119.950 -0.016 0.000 2.451 53 F HA 0.294 4.853 4.527 0.053 0.000 0.356 53 F C 0.716 176.307 175.800 -0.349 0.000 1.178 53 F CA -1.759 56.129 58.000 -0.186 0.000 1.210 53 F CB -0.629 38.228 39.000 -0.237 0.000 1.504 53 F HN 0.617 nan 8.300 nan 0.000 0.598 54 F N 3.681 123.303 119.950 -0.547 0.000 2.365 54 F HA 0.188 4.748 4.527 0.054 0.000 0.300 54 F C -1.362 174.212 175.800 -0.376 0.000 1.090 54 F CA -0.200 57.503 58.000 -0.496 0.000 1.408 54 F CB -2.161 36.297 39.000 -0.903 0.000 1.060 54 F HN 0.190 nan 8.300 nan 0.000 0.534 55 P HA -0.096 nan 4.420 nan 0.000 0.239 55 P C 0.706 177.935 177.300 -0.119 0.000 1.184 55 P CA 1.022 63.900 63.100 -0.370 0.000 0.760 55 P CB -0.273 31.048 31.700 -0.631 0.000 0.884 56 R N -2.488 117.809 120.500 -0.339 0.000 2.323 56 R HA 0.032 4.404 4.340 0.054 0.000 0.198 56 R C 0.213 176.375 176.300 -0.230 0.000 0.988 56 R CA 0.279 56.244 56.100 -0.225 0.000 1.041 56 R CB -0.194 29.820 30.300 -0.478 0.000 0.926 56 R HN 0.094 nan 8.270 nan 0.000 0.476 57 W N 0.667 122.119 121.300 0.253 0.000 2.799 57 W HA 0.311 5.004 4.660 0.055 0.000 0.349 57 W C -0.341 176.370 176.519 0.320 0.000 1.100 57 W CA -1.349 56.106 57.345 0.184 0.000 1.174 57 W CB 0.690 30.051 29.460 -0.165 0.000 1.427 57 W HN -0.010 nan 8.180 nan 0.000 0.547 58 H N 1.950 121.281 119.070 0.436 0.000 2.652 58 H HA 0.263 4.852 4.556 0.054 0.000 0.298 58 H C -1.325 174.136 175.328 0.221 0.000 1.076 58 H CA -0.023 56.253 56.048 0.380 0.000 1.360 58 H CB 0.307 30.175 29.762 0.177 0.000 1.421 58 H HN 0.088 nan 8.280 nan 0.000 0.464 59 F N 2.729 122.558 119.950 -0.201 0.000 2.394 59 F HA 0.091 4.650 4.527 0.055 0.000 0.340 59 F C 1.702 177.363 175.800 -0.231 0.000 1.105 59 F CA -0.180 57.737 58.000 -0.139 0.000 1.124 59 F CB 2.011 40.937 39.000 -0.124 0.000 1.145 59 F HN 0.581 nan 8.300 nan 0.000 0.505 60 T N -2.988 111.630 114.554 0.108 0.000 3.010 60 T HA 0.113 4.496 4.350 0.054 0.000 0.257 60 T C -0.085 174.673 174.700 0.097 0.000 1.020 60 T CA -0.098 62.069 62.100 0.111 0.000 0.938 60 T CB 0.020 68.954 68.868 0.110 0.000 1.049 60 T HN 0.408 nan 8.240 nan 0.000 0.522 61 D N 1.386 121.865 120.400 0.132 0.000 2.440 61 D HA 0.214 4.887 4.640 0.054 0.000 0.239 61 D C 0.773 177.111 176.300 0.063 0.000 1.084 61 D CA -0.324 53.730 54.000 0.091 0.000 0.843 61 D CB 2.136 42.995 40.800 0.099 0.000 1.097 61 D HN 0.338 nan 8.370 nan 0.000 0.531 62 E N 3.165 123.365 120.200 -0.001 0.000 2.077 62 E HA -0.207 4.176 4.350 0.054 0.000 0.193 62 E C 1.581 178.126 176.600 -0.091 0.000 0.989 62 E CA 1.328 57.687 56.400 -0.069 0.000 0.800 62 E CB 0.197 29.852 29.700 -0.075 0.000 0.746 62 E HN 0.510 nan 8.360 nan 0.000 0.452 63 A N 1.040 123.827 122.820 -0.055 0.000 1.908 63 A HA -0.254 4.098 4.320 0.054 0.000 0.218 63 A C 2.113 179.665 177.584 -0.053 0.000 1.181 63 A CA 1.891 53.891 52.037 -0.061 0.000 0.627 63 A CB -0.692 18.284 19.000 -0.039 0.000 0.818 63 A HN 0.345 nan 8.150 nan 0.000 0.445 64 E N -0.167 120.038 120.200 0.009 0.000 2.051 64 E HA -0.176 4.207 4.350 0.054 0.000 0.192 64 E C 1.824 178.474 176.600 0.084 0.000 0.991 64 E CA 1.417 57.876 56.400 0.098 0.000 0.799 64 E CB -0.505 29.323 29.700 0.213 0.000 0.748 64 E HN 0.442 nan 8.360 nan 0.000 0.449 65 L N 0.978 122.121 121.223 -0.133 0.000 1.989 65 L HA -0.164 4.208 4.340 0.054 0.000 0.211 65 L C 1.512 178.217 176.870 -0.275 0.000 1.071 65 L CA 2.326 56.793 54.840 -0.622 0.000 0.749 65 L CB -0.785 40.830 42.059 -0.740 0.000 0.890 65 L HN 0.044 nan 8.230 nan 0.000 0.431 66 D N -0.575 119.689 120.400 -0.225 0.000 2.221 66 D HA -0.157 4.516 4.640 0.054 0.000 0.204 66 D C 2.389 178.665 176.300 -0.041 0.000 0.982 66 D CA 1.357 55.251 54.000 -0.177 0.000 0.857 66 D CB -0.251 40.433 40.800 -0.192 0.000 0.934 66 D HN 0.621 nan 8.370 nan 0.000 0.475 67 S N -0.432 115.194 115.700 -0.123 0.000 2.500 67 S HA -0.130 4.373 4.470 0.054 0.000 0.239 67 S C 1.467 175.870 174.600 -0.329 0.000 0.989 67 S CA 0.342 58.403 58.200 -0.231 0.000 0.951 67 S CB -0.676 62.310 63.200 -0.356 0.000 0.759 67 S HN 0.180 nan 8.310 nan 0.000 0.523 68 F N 0.611 120.409 119.950 -0.253 0.000 2.732 68 F HA 0.429 4.989 4.527 0.054 0.000 0.303 68 F C 0.130 175.694 175.800 -0.393 0.000 1.110 68 F CA -0.689 57.037 58.000 -0.457 0.000 1.355 68 F CB -0.176 38.099 39.000 -1.209 0.000 1.081 68 F HN 0.122 nan 8.300 nan 0.000 0.565 69 Y N 0.084 120.341 120.300 -0.072 0.000 2.487 69 Y HA 0.440 5.022 4.550 0.053 0.000 0.337 69 Y C 0.343 176.290 175.900 0.078 0.000 1.076 69 Y CA -1.730 56.407 58.100 0.063 0.000 1.115 69 Y CB 0.860 39.336 38.460 0.027 0.000 1.235 69 Y HN -0.184 nan 8.280 nan 0.000 0.468 70 E N 0.279 120.658 120.200 0.299 0.000 2.231 70 E HA 0.239 4.622 4.350 0.054 0.000 0.277 70 E C 0.283 176.995 176.600 0.187 0.000 0.999 70 E CA -0.127 56.381 56.400 0.180 0.000 0.827 70 E CB 1.397 31.157 29.700 0.099 0.000 1.101 70 E HN 0.772 nan 8.360 nan 0.000 0.393 71 T N -1.527 113.082 114.554 0.092 0.000 3.023 71 T HA 0.133 4.515 4.350 0.054 0.000 0.253 71 T C 0.334 175.063 174.700 0.048 0.000 1.038 71 T CA -0.156 61.988 62.100 0.074 0.000 0.962 71 T CB 0.232 69.118 68.868 0.030 0.000 1.018 71 T HN 0.513 nan 8.240 nan 0.000 0.521 72 E N 0.408 120.616 120.200 0.014 0.000 2.433 72 E HA 0.671 5.053 4.350 0.054 0.000 0.278 72 E C -1.611 174.929 176.600 -0.100 0.000 0.976 72 E CA -1.360 55.024 56.400 -0.028 0.000 0.793 72 E CB 1.749 31.416 29.700 -0.055 0.000 1.311 72 E HN 0.060 nan 8.360 nan 0.000 0.460 73 M N 2.273 121.790 119.600 -0.137 0.000 2.164 73 M HA 0.369 4.882 4.480 0.054 0.000 0.260 73 M C -2.971 173.121 176.300 -0.347 0.000 0.974 73 M CA -1.920 53.228 55.300 -0.253 0.000 1.020 73 M CB 1.795 34.246 32.600 -0.249 0.000 1.903 73 M HN 0.462 nan 8.290 nan 0.000 0.469 74 P HA 0.627 nan 4.420 nan 0.000 0.290 74 P C -0.094 177.065 177.300 -0.235 0.000 1.275 74 P CA -0.303 62.569 63.100 -0.381 0.000 0.841 74 P CB 1.490 32.868 31.700 -0.536 0.000 1.042 75 G N 1.841 110.550 108.800 -0.152 0.000 2.621 75 G HA2 0.287 4.280 3.960 0.054 0.000 0.271 75 G HA3 0.287 4.280 3.960 0.054 0.000 0.271 75 G C -1.693 173.155 174.900 -0.087 0.000 1.236 75 G CA -1.219 43.820 45.100 -0.102 0.000 0.958 75 G HN 0.257 nan 8.290 nan 0.000 0.512 76 P HA -0.124 nan 4.420 nan 0.000 0.216 76 P C 1.945 179.221 177.300 -0.040 0.000 1.153 76 P CA 0.881 63.950 63.100 -0.051 0.000 0.858 76 P CB 0.054 31.729 31.700 -0.043 0.000 0.789 77 V N -1.155 118.735 119.914 -0.039 0.000 2.667 77 V HA -0.117 4.036 4.120 0.054 0.000 0.252 77 V C 2.289 178.369 176.094 -0.023 0.000 1.065 77 V CA 1.455 63.736 62.300 -0.032 0.000 1.083 77 V CB -0.904 30.897 31.823 -0.035 0.000 0.692 77 V HN -0.020 nan 8.190 nan 0.000 0.468 78 V N -0.454 119.449 119.914 -0.018 0.000 3.052 78 V HA -0.030 4.122 4.120 0.054 0.000 0.254 78 V C 2.444 178.595 176.094 0.096 0.000 1.100 78 V CA 1.101 63.417 62.300 0.026 0.000 1.112 78 V CB -0.597 31.243 31.823 0.029 0.000 0.738 78 V HN 0.431 nan 8.190 nan 0.000 0.469 79 R N 0.941 121.460 120.500 0.031 0.000 2.159 79 R HA -0.238 4.134 4.340 0.054 0.000 0.252 79 R C -0.316 176.054 176.300 0.116 0.000 1.144 79 R CA 2.552 58.682 56.100 0.050 0.000 0.961 79 R CB -1.334 28.952 30.300 -0.025 0.000 0.877 79 R HN 0.422 nan 8.270 nan 0.000 0.444 80 P HA -0.165 nan 4.420 nan 0.000 0.219 80 P C 1.105 178.421 177.300 0.027 0.000 1.146 80 P CA 0.864 63.985 63.100 0.035 0.000 0.808 80 P CB -0.067 31.630 31.700 -0.004 0.000 0.779 81 L N -1.547 119.688 121.223 0.019 0.000 1.994 81 L HA -0.117 4.255 4.340 0.054 0.000 0.208 81 L C 2.132 178.932 176.870 -0.117 0.000 1.071 81 L CA 1.905 56.664 54.840 -0.135 0.000 0.745 81 L CB -1.414 40.504 42.059 -0.236 0.000 0.892 81 L HN -0.165 nan 8.230 nan 0.000 0.431 82 F N 0.486 120.438 119.950 0.002 0.000 2.095 82 F HA -0.207 4.352 4.527 0.054 0.000 0.298 82 F C 2.505 178.358 175.800 0.089 0.000 1.104 82 F CA 1.957 60.049 58.000 0.153 0.000 1.232 82 F CB -0.610 38.474 39.000 0.141 0.000 0.987 82 F HN 0.197 nan 8.300 nan 0.000 0.475 83 E N -0.599 119.734 120.200 0.221 0.000 2.051 83 E HA -0.177 4.206 4.350 0.054 0.000 0.192 83 E C 2.138 178.782 176.600 0.073 0.000 0.991 83 E CA 1.928 58.402 56.400 0.124 0.000 0.799 83 E CB -0.380 29.366 29.700 0.077 0.000 0.748 83 E HN 0.335 nan 8.360 nan 0.000 0.449 84 T N 0.960 115.536 114.554 0.036 0.000 2.708 84 T HA -0.165 4.217 4.350 0.054 0.000 0.266 84 T C 2.051 176.754 174.700 0.004 0.000 1.037 84 T CA 1.282 63.383 62.100 0.002 0.000 1.146 84 T CB -0.306 68.541 68.868 -0.034 0.000 0.865 84 T HN 0.250 nan 8.240 nan 0.000 0.435 85 A N 1.484 124.298 122.820 -0.010 0.000 1.902 85 A HA 0.173 4.526 4.320 0.054 0.000 0.217 85 A C 2.636 180.262 177.584 0.070 0.000 1.181 85 A CA 1.812 53.860 52.037 0.018 0.000 0.623 85 A CB -1.075 17.936 19.000 0.019 0.000 0.818 85 A HN 0.517 nan 8.150 nan 0.000 0.443 86 A N 0.698 123.577 122.820 0.098 0.000 1.969 86 A HA -0.137 4.216 4.320 0.054 0.000 0.218 86 A C 1.978 179.595 177.584 0.055 0.000 1.169 86 A CA 1.533 53.620 52.037 0.084 0.000 0.635 86 A CB -0.548 18.512 19.000 0.099 0.000 0.810 86 A HN 0.778 nan 8.150 nan 0.000 0.445 87 E N 0.134 120.362 120.200 0.046 0.000 2.204 87 E HA -0.105 4.277 4.350 0.054 0.000 0.194 87 E C 1.645 178.259 176.600 0.024 0.000 0.989 87 E CA 1.026 57.445 56.400 0.032 0.000 0.824 87 E CB -0.420 29.296 29.700 0.027 0.000 0.756 87 E HN 0.591 nan 8.360 nan 0.000 0.477 88 L N 0.522 121.758 121.223 0.022 0.000 2.395 88 L HA 0.127 4.500 4.340 0.054 0.000 0.218 88 L C 1.323 178.206 176.870 0.021 0.000 1.130 88 L CA 0.534 55.384 54.840 0.016 0.000 0.826 88 L CB -0.292 41.771 42.059 0.007 0.000 0.941 88 L HN 0.417 nan 8.230 nan 0.000 0.451 89 G N 1.435 110.254 108.800 0.030 0.000 2.272 89 G HA2 -0.277 3.716 3.960 0.054 0.000 0.280 89 G HA3 -0.277 3.716 3.960 0.054 0.000 0.280 89 G C -0.080 174.840 174.900 0.034 0.000 1.067 89 G CA -0.082 45.038 45.100 0.034 0.000 0.902 89 G HN 0.303 nan 8.290 nan 0.000 0.500 90 I N 0.785 121.375 120.570 0.033 0.000 2.389 90 I HA 0.524 4.727 4.170 0.054 0.000 0.288 90 I C 1.115 177.241 176.117 0.016 0.000 0.999 90 I CA -0.605 60.705 61.300 0.017 0.000 1.129 90 I CB 1.760 39.753 38.000 -0.012 0.000 1.288 90 I HN 0.196 nan 8.210 nan 0.000 0.444 91 G N 5.439 114.228 108.800 -0.017 0.000 2.599 91 G HA2 0.588 4.580 3.960 0.054 0.000 0.264 91 G HA3 0.588 4.580 3.960 0.054 0.000 0.264 91 G C -0.944 173.493 174.900 -0.772 0.000 1.200 91 G CA -0.120 44.873 45.100 -0.179 0.000 0.896 91 G HN 0.610 nan 8.290 nan 0.000 0.536 92 F N -1.362 117.955 119.950 -1.055 0.000 2.693 92 F HA 0.562 5.122 4.527 0.056 0.000 0.309 92 F C -1.190 174.290 175.800 -0.533 0.000 1.129 92 F CA -1.688 55.610 58.000 -1.171 0.000 0.948 92 F CB 1.763 40.422 39.000 -0.568 0.000 1.315 92 F HN 0.440 nan 8.300 nan 0.000 0.447 93 N N 2.339 120.952 118.700 -0.145 0.000 2.446 93 N HA 0.518 5.290 4.740 0.054 0.000 0.265 93 N C -2.205 173.484 175.510 0.297 0.000 0.975 93 N CA -0.387 52.747 53.050 0.139 0.000 0.928 93 N CB 1.770 40.394 38.487 0.229 0.000 1.160 93 N HN 0.901 nan 8.380 nan 0.000 0.495 94 L N 2.823 124.259 121.223 0.355 0.000 2.341 94 L HA 0.785 5.158 4.340 0.054 0.000 0.278 94 L C 0.197 177.282 176.870 0.358 0.000 1.005 94 L CA -0.503 54.602 54.840 0.441 0.000 0.818 94 L CB 1.678 44.062 42.059 0.542 0.000 1.259 94 L HN 0.610 nan 8.230 nan 0.000 0.418 95 G N 3.576 112.552 108.800 0.292 0.000 2.367 95 G HA2 0.562 4.555 3.960 0.054 0.000 0.314 95 G HA3 0.562 4.555 3.960 0.054 0.000 0.314 95 G C -1.684 173.406 174.900 0.316 0.000 1.130 95 G CA -0.189 45.035 45.100 0.208 0.000 0.864 95 G HN 0.804 nan 8.290 nan 0.000 0.486 96 Y N -1.331 119.038 120.300 0.115 0.000 2.677 96 Y HA 0.717 5.300 4.550 0.056 0.000 0.334 96 Y C -0.303 175.675 175.900 0.129 0.000 1.196 96 Y CA -1.776 56.402 58.100 0.130 0.000 1.059 96 Y CB 0.812 39.357 38.460 0.141 0.000 1.315 96 Y HN 0.843 nan 8.280 nan 0.000 0.455 97 A N 1.635 124.627 122.820 0.287 0.000 2.362 97 A HA 0.487 4.839 4.320 0.054 0.000 0.276 97 A C -0.448 177.376 177.584 0.400 0.000 1.153 97 A CA -0.384 51.786 52.037 0.221 0.000 0.813 97 A CB 0.401 19.378 19.000 -0.040 0.000 1.081 97 A HN 0.714 nan 8.150 nan 0.000 0.507 98 E N 2.189 122.648 120.200 0.433 0.000 2.145 98 E HA 0.488 4.871 4.350 0.054 0.000 0.270 98 E C -1.832 175.066 176.600 0.496 0.000 0.906 98 E CA -0.652 56.027 56.400 0.465 0.000 0.761 98 E CB 1.168 31.045 29.700 0.295 0.000 1.116 98 E HN 0.545 nan 8.360 nan 0.000 0.408 99 L N 6.240 127.689 121.223 0.377 0.000 2.319 99 L HA 0.503 4.876 4.340 0.054 0.000 0.281 99 L C -1.615 175.323 176.870 0.112 0.000 1.005 99 L CA -0.697 54.237 54.840 0.157 0.000 0.828 99 L CB 1.508 43.583 42.059 0.027 0.000 1.227 99 L HN 0.374 nan 8.230 nan 0.000 0.415 100 V N 6.106 126.067 119.914 0.079 0.000 2.769 100 V HA 0.731 4.883 4.120 0.054 0.000 0.312 100 V C -1.231 174.875 176.094 0.020 0.000 1.061 100 V CA -0.466 61.881 62.300 0.078 0.000 0.931 100 V CB 2.504 34.415 31.823 0.147 0.000 1.010 100 V HN 0.495 nan 8.190 nan 0.000 0.433 101 V N 5.934 125.857 119.914 0.015 0.000 2.378 101 V HA 0.544 4.697 4.120 0.054 0.000 0.288 101 V C -0.345 175.751 176.094 0.004 0.000 1.016 101 V CA -0.477 61.819 62.300 -0.008 0.000 0.840 101 V CB 1.437 33.249 31.823 -0.018 0.000 0.994 101 V HN 0.955 nan 8.190 nan 0.000 0.431 102 E N 3.402 123.602 120.200 -0.000 0.000 2.141 102 E HA 0.486 4.869 4.350 0.054 0.000 0.259 102 E C 0.797 177.396 176.600 -0.002 0.000 0.883 102 E CA -0.358 56.046 56.400 0.008 0.000 0.744 102 E CB 1.661 31.371 29.700 0.017 0.000 1.150 102 E HN 0.985 nan 8.360 nan 0.000 0.420 103 G N 2.713 111.512 108.800 -0.002 0.000 2.395 103 G HA2 -0.289 3.704 3.960 0.054 0.000 0.300 103 G HA3 -0.289 3.704 3.960 0.054 0.000 0.300 103 G C 0.962 175.855 174.900 -0.012 0.000 0.998 103 G CA 0.736 45.833 45.100 -0.006 0.000 1.046 103 G HN 1.077 nan 8.290 nan 0.000 0.513 104 G N -3.096 105.694 108.800 -0.016 0.000 2.212 104 G HA2 -0.129 3.864 3.960 0.054 0.000 0.266 104 G HA3 -0.129 3.864 3.960 0.054 0.000 0.266 104 G C 0.566 175.447 174.900 -0.031 0.000 0.978 104 G CA 0.672 45.758 45.100 -0.023 0.000 0.632 104 G HN 1.675 nan 8.290 nan 0.000 0.537 105 V N 1.413 121.309 119.914 -0.029 0.000 2.498 105 V HA 0.399 4.552 4.120 0.054 0.000 0.279 105 V C 0.633 176.695 176.094 -0.055 0.000 1.048 105 V CA -0.336 61.940 62.300 -0.041 0.000 0.967 105 V CB 1.582 33.385 31.823 -0.032 0.000 0.988 105 V HN 0.291 nan 8.190 nan 0.000 0.473 106 K N 5.326 125.677 120.400 -0.081 0.000 2.248 106 K HA 0.460 4.813 4.320 0.054 0.000 0.281 106 K C -0.445 176.067 176.600 -0.147 0.000 1.054 106 K CA -0.659 55.562 56.287 -0.111 0.000 0.903 106 K CB 0.869 33.281 32.500 -0.146 0.000 1.077 106 K HN 0.453 nan 8.250 nan 0.000 0.474 107 R N 3.130 123.541 120.500 -0.148 0.000 2.346 107 R HA 0.350 4.723 4.340 0.054 0.000 0.311 107 R C -0.160 175.935 176.300 -0.342 0.000 0.983 107 R CA -0.627 55.309 56.100 -0.274 0.000 0.880 107 R CB 1.295 31.477 30.300 -0.197 0.000 1.100 107 R HN 0.531 nan 8.270 nan 0.000 0.453 108 R N 2.250 122.484 120.500 -0.444 0.000 2.445 108 R HA 0.538 4.910 4.340 0.054 0.000 0.308 108 R C -0.834 175.343 176.300 -0.205 0.000 0.961 108 R CA -0.400 55.593 56.100 -0.179 0.000 0.862 108 R CB 1.266 31.533 30.300 -0.056 0.000 1.144 108 R HN 0.318 nan 8.270 nan 0.000 0.447 109 F N 0.454 120.647 119.950 0.405 0.000 2.588 109 F HA 0.298 4.858 4.527 0.055 0.000 0.310 109 F C 0.111 175.924 175.800 0.022 0.000 1.082 109 F CA -1.141 56.984 58.000 0.208 0.000 0.929 109 F CB 1.682 40.676 39.000 -0.010 0.000 1.254 109 F HN 0.323 nan 8.300 nan 0.000 0.455 110 N N 1.430 119.960 118.700 -0.284 0.000 2.420 110 N HA 0.335 5.108 4.740 0.054 0.000 0.249 110 N C -1.106 174.183 175.510 -0.369 0.000 1.033 110 N CA 0.237 52.856 53.050 -0.718 0.000 0.944 110 N CB 0.858 38.613 38.487 -1.220 0.000 1.113 110 N HN 0.626 nan 8.380 nan 0.000 0.502 111 T N 1.147 115.483 114.554 -0.363 0.000 2.924 111 T HA 0.637 5.020 4.350 0.054 0.000 0.291 111 T C -0.582 173.916 174.700 -0.335 0.000 1.045 111 T CA -0.649 61.200 62.100 -0.418 0.000 1.015 111 T CB 1.173 69.657 68.868 -0.640 0.000 1.103 111 T HN 0.558 nan 8.240 nan 0.000 0.496 112 S N 0.893 116.497 115.700 -0.160 0.000 2.564 112 S HA 0.849 5.352 4.470 0.054 0.000 0.274 112 S C -0.897 173.746 174.600 0.072 0.000 1.124 112 S CA -0.992 57.213 58.200 0.009 0.000 0.869 112 S CB 1.015 64.264 63.200 0.083 0.000 1.105 112 S HN 0.843 nan 8.310 nan 0.000 0.472 113 I N -0.916 119.750 120.570 0.159 0.000 2.828 113 I HA 0.690 4.892 4.170 0.054 0.000 0.302 113 I C -1.503 174.628 176.117 0.023 0.000 1.101 113 I CA -1.549 59.813 61.300 0.103 0.000 1.031 113 I CB 1.727 39.839 38.000 0.188 0.000 1.231 113 I HN 0.581 nan 8.210 nan 0.000 0.427 114 L N 4.771 125.957 121.223 -0.062 0.000 2.296 114 L HA 0.674 5.047 4.340 0.054 0.000 0.286 114 L C -0.822 175.943 176.870 -0.176 0.000 1.023 114 L CA -0.983 53.823 54.840 -0.057 0.000 0.812 114 L CB 1.882 43.925 42.059 -0.027 0.000 1.223 114 L HN 0.401 nan 8.230 nan 0.000 0.421 115 V N 1.912 121.631 119.914 -0.325 0.000 2.443 115 V HA 0.232 4.385 4.120 0.054 0.000 0.293 115 V C -0.416 175.529 176.094 -0.249 0.000 1.021 115 V CA -0.859 61.174 62.300 -0.445 0.000 0.848 115 V CB 1.811 32.951 31.823 -1.139 0.000 0.998 115 V HN 0.815 nan 8.190 nan 0.000 0.424 116 D N 4.048 124.398 120.400 -0.084 0.000 2.414 116 D HA 0.157 4.829 4.640 0.054 0.000 0.251 116 D C 0.885 177.192 176.300 0.012 0.000 1.252 116 D CA -0.512 53.498 54.000 0.016 0.000 0.999 116 D CB 0.911 41.726 40.800 0.025 0.000 1.093 116 D HN 0.313 nan 8.370 nan 0.000 0.515 117 K N -0.967 119.463 120.400 0.050 0.000 2.360 117 K HA -0.095 4.257 4.320 0.054 0.000 0.201 117 K C 1.750 178.379 176.600 0.048 0.000 1.046 117 K CA 1.271 57.589 56.287 0.052 0.000 0.945 117 K CB -0.124 32.409 32.500 0.056 0.000 0.750 117 K HN 0.526 nan 8.250 nan 0.000 0.464 118 S N -1.130 114.596 115.700 0.044 0.000 2.528 118 S HA 0.090 4.593 4.470 0.054 0.000 0.219 118 S C 1.344 175.986 174.600 0.070 0.000 0.985 118 S CA 0.471 58.701 58.200 0.050 0.000 0.914 118 S CB 0.493 63.717 63.200 0.039 0.000 0.776 118 S HN 0.386 nan 8.310 nan 0.000 0.526 119 G N 1.041 109.886 108.800 0.076 0.000 2.159 119 G HA2 -0.234 3.758 3.960 0.054 0.000 0.227 119 G HA3 -0.234 3.758 3.960 0.054 0.000 0.227 119 G C -0.119 174.872 174.900 0.151 0.000 0.986 119 G CA 0.083 45.270 45.100 0.145 0.000 0.651 119 G HN 0.671 nan 8.290 nan 0.000 0.523 120 K N 0.898 121.340 120.400 0.071 0.000 2.276 120 K HA 0.512 4.865 4.320 0.054 0.000 0.283 120 K C 0.746 177.360 176.600 0.022 0.000 1.044 120 K CA -0.730 55.587 56.287 0.050 0.000 0.944 120 K CB 0.187 32.702 32.500 0.024 0.000 1.012 120 K HN 0.249 nan 8.250 nan 0.000 0.472 121 I N 5.918 126.512 120.570 0.041 0.000 2.436 121 I HA -0.057 4.146 4.170 0.054 0.000 0.289 121 I C 1.187 177.261 176.117 -0.072 0.000 1.083 121 I CA -0.184 61.115 61.300 -0.002 0.000 1.372 121 I CB 0.782 38.808 38.000 0.043 0.000 1.408 121 I HN 0.498 nan 8.210 nan 0.000 0.516 122 V N 2.651 122.479 119.914 -0.142 0.000 3.528 122 V HA 0.595 4.748 4.120 0.054 0.000 0.294 122 V C 0.558 176.356 176.094 -0.493 0.000 1.404 122 V CA 0.078 62.268 62.300 -0.182 0.000 1.065 122 V CB 0.048 31.816 31.823 -0.092 0.000 0.904 122 V HN 0.813 nan 8.190 nan 0.000 0.435 123 G N 0.010 108.423 108.800 -0.646 0.000 2.616 123 G HA2 0.542 4.535 3.960 0.054 0.000 0.294 123 G HA3 0.542 4.535 3.960 0.054 0.000 0.294 123 G C -1.868 172.680 174.900 -0.587 0.000 1.489 123 G CA -0.721 43.538 45.100 -1.403 0.000 0.836 123 G HN 0.291 nan 8.290 nan 0.000 0.527 124 K N -0.380 119.858 120.400 -0.270 0.000 2.435 124 K HA 0.747 5.099 4.320 0.054 0.000 0.251 124 K C -2.000 174.698 176.600 0.164 0.000 0.954 124 K CA -1.030 55.249 56.287 -0.013 0.000 0.820 124 K CB 2.570 35.056 32.500 -0.025 0.000 1.292 124 K HN 0.626 nan 8.250 nan 0.000 0.436 125 Y N 1.544 121.829 120.300 -0.025 0.000 2.524 125 Y HA 0.522 5.102 4.550 0.051 0.000 0.347 125 Y C -1.624 174.186 175.900 -0.150 0.000 1.005 125 Y CA -0.805 57.265 58.100 -0.049 0.000 1.025 125 Y CB 1.832 40.300 38.460 0.014 0.000 1.275 125 Y HN 0.580 nan 8.280 nan 0.000 0.460 126 R N 4.059 123.825 120.500 -1.224 0.000 2.513 126 R HA 0.322 4.694 4.340 0.054 0.000 0.301 126 R C -1.146 174.435 176.300 -1.199 0.000 0.968 126 R CA -1.222 54.285 56.100 -0.989 0.000 0.872 126 R CB 1.946 31.756 30.300 -0.818 0.000 1.177 126 R HN 0.642 nan 8.270 nan 0.000 0.444 127 K N 3.269 123.259 120.400 -0.683 0.000 2.440 127 K HA -0.070 4.282 4.320 0.054 0.000 0.275 127 K C 0.485 176.961 176.600 -0.207 0.000 1.082 127 K CA 0.417 56.532 56.287 -0.288 0.000 1.135 127 K CB 0.395 32.838 32.500 -0.096 0.000 0.864 127 K HN 0.610 nan 8.250 nan 0.000 0.479 128 I N 3.098 123.601 120.570 -0.112 0.000 2.731 128 I HA -0.086 4.116 4.170 0.054 0.000 0.260 128 I C 0.141 176.087 176.117 -0.284 0.000 1.138 128 I CA 0.225 61.360 61.300 -0.275 0.000 1.461 128 I CB 0.058 37.770 38.000 -0.481 0.000 1.128 128 I HN 0.611 nan 8.210 nan 0.000 0.438 129 H N 1.905 120.998 119.070 0.038 0.000 2.685 129 H HA 0.416 5.002 4.556 0.051 0.000 0.286 129 H C -0.618 174.756 175.328 0.076 0.000 1.102 129 H CA -0.273 55.749 56.048 -0.044 0.000 1.254 129 H CB 0.468 30.137 29.762 -0.156 0.000 1.397 129 H HN 0.039 nan 8.280 nan 0.000 0.473 130 L N 6.262 127.561 121.223 0.127 0.000 2.261 130 L HA 0.316 4.689 4.340 0.054 0.000 0.289 130 L C -2.005 174.930 176.870 0.109 0.000 1.059 130 L CA -1.967 52.949 54.840 0.127 0.000 0.816 130 L CB 0.797 42.912 42.059 0.093 0.000 1.191 130 L HN 0.439 nan 8.230 nan 0.000 0.431 131 P HA 0.446 nan 4.420 nan 0.000 0.282 131 P C 0.256 177.400 177.300 -0.259 0.000 1.287 131 P CA 0.111 63.244 63.100 0.055 0.000 0.792 131 P CB 1.224 33.045 31.700 0.201 0.000 1.163 132 G N -0.839 107.845 108.800 -0.194 0.000 2.545 132 G HA2 -0.060 3.933 3.960 0.054 0.000 0.216 132 G HA3 -0.060 3.933 3.960 0.054 0.000 0.216 132 G C -0.726 174.145 174.900 -0.049 0.000 1.314 132 G CA -0.117 44.820 45.100 -0.272 0.000 0.906 132 G HN 1.087 nan 8.290 nan 0.000 0.563 133 H N -0.074 118.934 119.070 -0.102 0.000 2.812 133 H HA 0.711 5.300 4.556 0.054 0.000 0.355 133 H C 0.524 175.814 175.328 -0.064 0.000 1.207 133 H CA -0.468 55.547 56.048 -0.055 0.000 1.217 133 H CB 1.635 31.369 29.762 -0.046 0.000 1.874 133 H HN 0.494 nan 8.280 nan 0.000 0.581 134 K N -0.277 120.147 120.400 0.040 0.000 2.214 134 K HA 0.115 4.468 4.320 0.054 0.000 0.201 134 K C 0.131 176.751 176.600 0.032 0.000 1.049 134 K CA 0.344 56.618 56.287 -0.021 0.000 0.978 134 K CB 0.563 33.075 32.500 0.018 0.000 0.842 134 K HN 0.573 nan 8.250 nan 0.000 0.474 135 E N 0.713 120.998 120.200 0.143 0.000 2.250 135 E HA 0.086 4.469 4.350 0.054 0.000 0.269 135 E C -0.710 176.054 176.600 0.273 0.000 1.018 135 E CA -0.832 55.669 56.400 0.168 0.000 0.873 135 E CB 0.665 30.425 29.700 0.100 0.000 1.134 135 E HN -0.013 nan 8.360 nan 0.000 0.403 136 Y N 1.124 121.504 120.300 0.134 0.000 2.511 136 Y HA -0.002 4.580 4.550 0.054 0.000 0.332 136 Y C -0.165 175.736 175.900 0.002 0.000 1.177 136 Y CA 0.573 58.737 58.100 0.107 0.000 1.422 136 Y CB 0.551 38.956 38.460 -0.091 0.000 1.271 136 Y HN 0.329 nan 8.280 nan 0.000 0.550 137 E N 5.455 125.184 120.200 -0.785 0.000 2.331 137 E HA 0.376 4.759 4.350 0.054 0.000 0.243 137 E C 0.327 176.319 176.600 -1.013 0.000 0.925 137 E CA -0.161 55.745 56.400 -0.824 0.000 0.760 137 E CB 1.319 30.494 29.700 -0.876 0.000 1.254 137 E HN 0.928 nan 8.360 nan 0.000 0.419 138 A N 3.113 125.426 122.820 -0.845 0.000 1.903 138 A HA -0.279 4.074 4.320 0.054 0.000 0.219 138 A C 1.910 179.359 177.584 -0.225 0.000 1.191 138 A CA 1.946 53.708 52.037 -0.458 0.000 0.638 138 A CB -0.789 18.152 19.000 -0.099 0.000 0.823 138 A HN 0.782 nan 8.150 nan 0.000 0.451 139 Y N 0.245 120.435 120.300 -0.184 0.000 2.483 139 Y HA 0.084 4.667 4.550 0.054 0.000 0.291 139 Y C 0.895 176.714 175.900 -0.135 0.000 1.143 139 Y CA 0.082 58.108 58.100 -0.122 0.000 1.289 139 Y CB -0.734 37.664 38.460 -0.104 0.000 0.983 139 Y HN 0.198 nan 8.280 nan 0.000 0.556 140 R N 2.928 123.317 120.500 -0.185 0.000 2.590 140 R HA 0.068 4.441 4.340 0.054 0.000 0.274 140 R C -1.457 174.794 176.300 -0.081 0.000 1.061 140 R CA -0.861 55.158 56.100 -0.135 0.000 1.081 140 R CB -0.070 30.036 30.300 -0.323 0.000 0.984 140 R HN 0.175 nan 8.270 nan 0.000 0.448 141 P HA -0.100 nan 4.420 nan 0.000 0.223 141 P C -0.433 176.916 177.300 0.082 0.000 1.151 141 P CA 1.202 64.295 63.100 -0.013 0.000 0.787 141 P CB 0.144 31.853 31.700 0.015 0.000 0.788 142 F N -2.729 117.315 119.950 0.156 0.000 2.628 142 F HA 0.547 5.106 4.527 0.054 0.000 0.309 142 F C -0.455 175.439 175.800 0.157 0.000 1.108 142 F CA -1.579 56.502 58.000 0.134 0.000 0.971 142 F CB 0.356 39.398 39.000 0.069 0.000 1.279 142 F HN -0.384 nan 8.300 nan 0.000 0.441 143 Q N 1.278 121.316 119.800 0.396 0.000 2.318 143 Q HA 0.260 4.633 4.340 0.054 0.000 0.222 143 Q C -1.080 175.224 176.000 0.507 0.000 1.003 143 Q CA -0.316 55.751 55.803 0.440 0.000 0.936 143 Q CB 1.246 30.236 28.738 0.419 0.000 1.204 143 Q HN 1.021 nan 8.270 nan 0.000 0.524 144 H N 0.443 119.666 119.070 0.254 0.000 2.808 144 H HA 0.322 4.911 4.556 0.055 0.000 0.268 144 H C -0.749 174.403 175.328 -0.293 0.000 1.306 144 H CA -0.116 55.994 56.048 0.103 0.000 1.565 144 H CB -0.091 29.837 29.762 0.277 0.000 1.632 144 H HN 0.358 nan 8.280 nan 0.000 0.525 145 L N 4.161 125.312 121.223 -0.120 0.000 3.108 145 L HA 0.191 4.564 4.340 0.054 0.000 0.251 145 L C 1.371 177.988 176.870 -0.422 0.000 1.315 145 L CA 0.046 54.619 54.840 -0.445 0.000 1.048 145 L CB 0.326 42.079 42.059 -0.510 0.000 1.432 145 L HN 0.612 nan 8.230 nan 0.000 0.543 146 E N 0.368 120.478 120.200 -0.151 0.000 2.153 146 E HA -0.202 4.181 4.350 0.054 0.000 0.194 146 E C 1.498 178.103 176.600 0.010 0.000 0.988 146 E CA 1.034 57.483 56.400 0.080 0.000 0.811 146 E CB 0.162 30.037 29.700 0.292 0.000 0.746 146 E HN 0.474 nan 8.360 nan 0.000 0.466 147 K N 0.500 120.832 120.400 -0.113 0.000 2.283 147 K HA -0.106 4.247 4.320 0.054 0.000 0.202 147 K C 2.179 178.700 176.600 -0.132 0.000 1.048 147 K CA 0.587 56.832 56.287 -0.069 0.000 0.948 147 K CB -0.009 32.448 32.500 -0.073 0.000 0.742 147 K HN -0.010 nan 8.250 nan 0.000 0.458 148 R N 0.061 120.382 120.500 -0.299 0.000 2.127 148 R HA -0.071 4.302 4.340 0.054 0.000 0.217 148 R C 1.049 177.168 176.300 -0.302 0.000 1.074 148 R CA 1.061 56.948 56.100 -0.354 0.000 0.991 148 R CB 0.133 30.109 30.300 -0.541 0.000 0.895 148 R HN 0.139 nan 8.270 nan 0.000 0.450 149 Y N -1.061 119.097 120.300 -0.238 0.000 2.482 149 Y HA 0.302 4.884 4.550 0.054 0.000 0.270 149 Y C -0.334 175.178 175.900 -0.646 0.000 1.152 149 Y CA -0.322 57.512 58.100 -0.444 0.000 1.292 149 Y CB 0.312 38.450 38.460 -0.537 0.000 1.070 149 Y HN -0.121 nan 8.280 nan 0.000 0.528 150 F N -0.386 119.644 119.950 0.133 0.000 2.643 150 F HA 0.418 4.978 4.527 0.055 0.000 0.314 150 F C -0.173 175.607 175.800 -0.033 0.000 1.096 150 F CA -1.969 56.073 58.000 0.070 0.000 0.953 150 F CB 1.376 40.435 39.000 0.098 0.000 1.345 150 F HN -0.191 nan 8.300 nan 0.000 0.468 151 E N 0.820 121.077 120.200 0.096 0.000 2.249 151 E HA 0.607 4.989 4.350 0.054 0.000 0.263 151 E C -2.986 173.704 176.600 0.150 0.000 0.950 151 E CA -2.428 53.993 56.400 0.035 0.000 0.827 151 E CB 1.430 31.072 29.700 -0.096 0.000 1.220 151 E HN 0.083 nan 8.360 nan 0.000 0.411 152 P HA 0.045 nan 4.420 nan 0.000 0.266 152 P C 0.156 177.501 177.300 0.075 0.000 1.195 152 P CA 0.159 63.275 63.100 0.026 0.000 0.768 152 P CB 0.444 32.108 31.700 -0.059 0.000 0.838 153 G N 2.183 110.926 108.800 -0.094 0.000 2.690 153 G HA2 0.141 4.133 3.960 0.054 0.000 0.239 153 G HA3 0.141 4.133 3.960 0.054 0.000 0.239 153 G C 0.114 174.849 174.900 -0.275 0.000 1.233 153 G CA -0.338 44.582 45.100 -0.300 0.000 0.847 153 G HN 0.584 nan 8.290 nan 0.000 0.588 154 D N -0.373 119.811 120.400 -0.360 0.000 2.535 154 D HA 0.036 4.708 4.640 0.054 0.000 0.229 154 D C 1.317 177.471 176.300 -0.243 0.000 1.238 154 D CA -0.153 53.709 54.000 -0.230 0.000 0.824 154 D CB -0.007 40.709 40.800 -0.139 0.000 1.045 154 D HN 0.317 nan 8.370 nan 0.000 0.500 155 L N 0.018 121.060 121.223 -0.302 0.000 2.640 155 L HA 0.438 4.811 4.340 0.054 0.000 0.230 155 L C 1.315 178.089 176.870 -0.160 0.000 1.123 155 L CA 0.102 54.825 54.840 -0.196 0.000 0.900 155 L CB -0.009 41.948 42.059 -0.170 0.000 1.146 155 L HN 0.264 nan 8.230 nan 0.000 0.484 156 G N 0.908 109.552 108.800 -0.260 0.000 2.562 156 G HA2 -0.310 3.683 3.960 0.054 0.000 0.250 156 G HA3 -0.310 3.683 3.960 0.054 0.000 0.250 156 G C -0.459 174.228 174.900 -0.355 0.000 1.269 156 G CA -0.323 44.599 45.100 -0.297 0.000 0.919 156 G HN 0.087 nan 8.290 nan 0.000 0.574 157 F N 2.563 122.537 119.950 0.040 0.000 2.363 157 F HA 0.473 5.024 4.527 0.040 0.000 0.366 157 F C -1.609 174.143 175.800 -0.080 0.000 1.083 157 F CA -1.409 56.586 58.000 -0.010 0.000 1.176 157 F CB 1.913 40.868 39.000 -0.074 0.000 1.432 157 F HN 0.285 nan 8.300 nan 0.000 0.482 158 P HA 0.308 nan 4.420 nan 0.000 0.279 158 P C -0.689 176.426 177.300 -0.307 0.000 1.252 158 P CA -0.339 62.632 63.100 -0.215 0.000 0.811 158 P CB 2.478 33.938 31.700 -0.400 0.000 1.035 159 V N 2.471 122.143 119.914 -0.403 0.000 2.604 159 V HA 0.387 4.539 4.120 0.054 0.000 0.305 159 V C -0.655 175.201 176.094 -0.398 0.000 1.043 159 V CA -0.367 61.768 62.300 -0.275 0.000 0.888 159 V CB 1.144 32.897 31.823 -0.118 0.000 0.995 159 V HN 0.437 nan 8.190 nan 0.000 0.429 160 Y N 0.824 121.117 120.300 -0.011 0.000 2.524 160 Y HA 0.500 5.088 4.550 0.062 0.000 0.344 160 Y C 0.083 175.969 175.900 -0.024 0.000 1.012 160 Y CA -1.246 56.847 58.100 -0.011 0.000 1.068 160 Y CB 1.310 39.765 38.460 -0.008 0.000 1.249 160 Y HN 0.509 nan 8.280 nan 0.000 0.468 161 D N 1.688 122.183 120.400 0.157 0.000 2.317 161 D HA 0.335 5.008 4.640 0.054 0.000 0.252 161 D C -0.981 175.356 176.300 0.060 0.000 1.174 161 D CA 0.250 54.296 54.000 0.076 0.000 0.866 161 D CB 1.262 42.096 40.800 0.058 0.000 1.127 161 D HN 0.171 nan 8.370 nan 0.000 0.467 162 V N 4.409 124.331 119.914 0.013 0.000 2.357 162 V HA 0.160 4.313 4.120 0.054 0.000 0.281 162 V C 0.372 176.459 176.094 -0.011 0.000 1.015 162 V CA -0.784 61.513 62.300 -0.005 0.000 0.827 162 V CB 1.133 32.924 31.823 -0.054 0.000 1.018 162 V HN 0.592 nan 8.190 nan 0.000 0.432 163 D N 3.850 124.258 120.400 0.012 0.000 3.685 163 D HA -0.327 4.345 4.640 0.054 0.000 0.152 163 D C 1.598 177.896 176.300 -0.003 0.000 0.966 163 D CA 1.767 55.775 54.000 0.012 0.000 1.085 163 D CB -0.562 40.253 40.800 0.026 0.000 0.521 163 D HN 0.707 nan 8.370 nan 0.000 0.543 164 A N 0.715 123.526 122.820 -0.014 0.000 2.119 164 A HA 0.431 4.784 4.320 0.054 0.000 0.216 164 A C 1.038 178.607 177.584 -0.025 0.000 1.152 164 A CA 1.903 53.929 52.037 -0.017 0.000 0.708 164 A CB -0.195 18.793 19.000 -0.021 0.000 0.805 164 A HN 0.684 nan 8.150 nan 0.000 0.460 165 A N -0.182 122.610 122.820 -0.046 0.000 2.294 165 A HA 0.628 4.980 4.320 0.054 0.000 0.330 165 A C -0.220 177.341 177.584 -0.038 0.000 1.133 165 A CA -0.677 51.328 52.037 -0.054 0.000 0.836 165 A CB 0.571 19.500 19.000 -0.118 0.000 1.190 165 A HN 0.291 nan 8.150 nan 0.000 0.492 166 K N 1.151 121.540 120.400 -0.019 0.000 2.234 166 K HA 0.527 4.879 4.320 0.054 0.000 0.277 166 K C -1.048 175.543 176.600 -0.016 0.000 1.038 166 K CA 0.297 56.581 56.287 -0.004 0.000 0.888 166 K CB 1.196 33.699 32.500 0.006 0.000 1.091 166 K HN 0.676 nan 8.250 nan 0.000 0.467 167 M N 1.885 121.479 119.600 -0.011 0.000 2.259 167 M HA 0.345 4.857 4.480 0.054 0.000 0.304 167 M C 0.111 176.422 176.300 0.018 0.000 1.019 167 M CA -0.790 54.489 55.300 -0.036 0.000 0.922 167 M CB 2.206 34.727 32.600 -0.132 0.000 1.600 167 M HN 0.724 nan 8.290 nan 0.000 0.433 168 G N 2.877 111.672 108.800 -0.008 0.000 2.471 168 G HA2 0.869 4.861 3.960 0.054 0.000 0.332 168 G HA3 0.869 4.861 3.960 0.054 0.000 0.332 168 G C -1.024 173.839 174.900 -0.063 0.000 1.176 168 G CA -0.699 44.387 45.100 -0.024 0.000 0.949 168 G HN 0.622 nan 8.290 nan 0.000 0.488 169 M N 0.082 119.604 119.600 -0.131 0.000 2.598 169 M HA 0.605 5.118 4.480 0.054 0.000 0.317 169 M C -1.024 175.011 176.300 -0.441 0.000 1.179 169 M CA -0.629 54.519 55.300 -0.252 0.000 0.936 169 M CB 2.418 34.952 32.600 -0.109 0.000 1.713 169 M HN 0.602 nan 8.290 nan 0.000 0.460 170 F N -0.011 119.744 119.950 -0.326 0.000 2.629 170 F HA 0.878 5.436 4.527 0.052 0.000 0.316 170 F C -1.562 174.260 175.800 0.037 0.000 1.081 170 F CA -1.196 56.625 58.000 -0.298 0.000 0.954 170 F CB 1.111 39.922 39.000 -0.315 0.000 1.337 170 F HN 0.385 nan 8.300 nan 0.000 0.474 171 I N 2.789 123.629 120.570 0.449 0.000 2.468 171 I HA 0.312 4.514 4.170 0.054 0.000 0.285 171 I C 0.406 176.826 176.117 0.505 0.000 1.039 171 I CA -0.792 60.731 61.300 0.373 0.000 1.074 171 I CB 1.255 39.434 38.000 0.299 0.000 1.228 171 I HN 1.244 nan 8.210 nan 0.000 0.436 172 C N 4.985 124.607 119.300 0.537 0.000 5.589 172 C HA -0.363 4.130 4.460 0.054 0.000 0.312 172 C C 2.567 177.780 174.990 0.371 0.000 2.311 172 C CA 2.032 61.319 59.018 0.448 0.000 2.092 172 C CB -1.504 26.427 27.740 0.318 0.000 3.233 172 C HN 1.052 nan 8.230 nan 0.000 0.428 173 N N 1.026 119.926 118.700 0.333 0.000 2.205 173 N HA -0.153 4.620 4.740 0.054 0.000 0.186 173 N C 1.064 176.806 175.510 0.387 0.000 1.015 173 N CA 2.161 55.405 53.050 0.323 0.000 0.862 173 N CB -0.652 38.056 38.487 0.368 0.000 0.986 173 N HN 0.781 nan 8.380 nan 0.000 0.429 174 D N 0.975 121.642 120.400 0.444 0.000 2.203 174 D HA -0.223 4.449 4.640 0.054 0.000 0.199 174 D C 1.994 178.408 176.300 0.190 0.000 0.997 174 D CA 0.889 55.160 54.000 0.452 0.000 0.863 174 D CB -0.304 40.809 40.800 0.521 0.000 0.928 174 D HN 0.646 nan 8.370 nan 0.000 0.458 175 R N 0.832 121.327 120.500 -0.008 0.000 2.193 175 R HA -0.016 4.357 4.340 0.054 0.000 0.229 175 R C 1.772 178.140 176.300 0.114 0.000 1.110 175 R CA 0.831 56.812 56.100 -0.198 0.000 0.988 175 R CB -0.240 29.749 30.300 -0.518 0.000 0.871 175 R HN 0.118 nan 8.270 nan 0.000 0.458 176 R N -0.322 120.177 120.500 -0.002 0.000 2.240 176 R HA 0.033 4.406 4.340 0.054 0.000 0.203 176 R C -0.332 175.740 176.300 -0.381 0.000 1.011 176 R CA 0.501 56.464 56.100 -0.228 0.000 1.007 176 R CB 0.105 30.180 30.300 -0.376 0.000 0.911 176 R HN 0.162 nan 8.270 nan 0.000 0.468 177 W N 1.770 122.983 121.300 -0.144 0.000 2.335 177 W HA 0.267 4.959 4.660 0.053 0.000 0.307 177 W C -1.539 174.952 176.519 -0.047 0.000 1.117 177 W CA -2.498 54.733 57.345 -0.191 0.000 1.228 177 W CB 0.932 30.109 29.460 -0.472 0.000 1.240 177 W HN -0.143 nan 8.180 nan 0.000 0.468 178 P HA -0.208 nan 4.420 nan 0.000 0.219 178 P C 0.725 178.065 177.300 0.066 0.000 1.146 178 P CA 1.713 64.838 63.100 0.042 0.000 0.808 178 P CB 0.532 32.183 31.700 -0.080 0.000 0.779 179 E N -0.438 119.803 120.200 0.068 0.000 2.106 179 E HA -0.105 4.278 4.350 0.054 0.000 0.192 179 E C 2.160 178.636 176.600 -0.206 0.000 0.984 179 E CA 1.507 57.894 56.400 -0.021 0.000 0.806 179 E CB -1.374 28.356 29.700 0.051 0.000 0.750 179 E HN 0.201 nan 8.360 nan 0.000 0.458 180 T N 0.059 114.448 114.554 -0.276 0.000 2.597 180 T HA -0.225 4.158 4.350 0.054 0.000 0.267 180 T C 1.347 175.708 174.700 -0.566 0.000 1.053 180 T CA 1.812 63.438 62.100 -0.789 0.000 1.165 180 T CB -0.593 68.028 68.868 -0.413 0.000 0.863 180 T HN 0.324 nan 8.240 nan 0.000 0.427 181 W N 1.177 122.305 121.300 -0.286 0.000 2.335 181 W HA -0.071 4.618 4.660 0.048 0.000 0.311 181 W C 2.829 179.252 176.519 -0.160 0.000 1.213 181 W CA 0.869 58.097 57.345 -0.194 0.000 1.274 181 W CB -0.403 28.949 29.460 -0.179 0.000 1.148 181 W HN 0.085 nan 8.180 nan 0.000 0.498 182 R N 0.575 121.107 120.500 0.053 0.000 2.092 182 R HA -0.107 4.266 4.340 0.054 0.000 0.231 182 R C 1.786 178.079 176.300 -0.012 0.000 1.119 182 R CA 1.653 57.752 56.100 -0.003 0.000 0.970 182 R CB -1.046 29.200 30.300 -0.090 0.000 0.864 182 R HN 0.098 nan 8.270 nan 0.000 0.440 183 V N 0.614 120.478 119.914 -0.083 0.000 2.295 183 V HA -0.253 3.900 4.120 0.054 0.000 0.246 183 V C 2.271 178.370 176.094 0.007 0.000 1.049 183 V CA 2.229 64.510 62.300 -0.032 0.000 1.024 183 V CB -0.391 31.410 31.823 -0.036 0.000 0.648 183 V HN 0.358 nan 8.190 nan 0.000 0.447 184 M N 0.050 119.632 119.600 -0.030 0.000 2.254 184 M HA -0.009 4.504 4.480 0.054 0.000 0.265 184 M C 2.241 178.574 176.300 0.055 0.000 1.066 184 M CA 1.687 56.987 55.300 0.001 0.000 1.123 184 M CB -0.744 31.828 32.600 -0.047 0.000 1.388 184 M HN 0.471 nan 8.290 nan 0.000 0.425 185 G N 0.580 109.442 108.800 0.104 0.000 2.432 185 G HA2 -0.149 3.843 3.960 0.054 0.000 0.219 185 G HA3 -0.149 3.843 3.960 0.054 0.000 0.219 185 G C 1.456 176.507 174.900 0.251 0.000 1.135 185 G CA 0.503 45.709 45.100 0.177 0.000 0.767 185 G HN 0.362 nan 8.290 nan 0.000 0.550 186 L N -0.589 120.783 121.223 0.248 0.000 2.478 186 L HA 0.122 4.494 4.340 0.054 0.000 0.223 186 L C 2.098 179.049 176.870 0.136 0.000 1.140 186 L CA 0.651 55.641 54.840 0.250 0.000 0.842 186 L CB 0.085 42.230 42.059 0.144 0.000 0.953 186 L HN 0.160 nan 8.230 nan 0.000 0.452 187 K N -0.162 120.289 120.400 0.084 0.000 2.397 187 K HA 0.250 4.603 4.320 0.054 0.000 0.202 187 K C 0.964 177.579 176.600 0.024 0.000 1.022 187 K CA 0.442 56.752 56.287 0.039 0.000 1.141 187 K CB 0.715 33.218 32.500 0.005 0.000 0.857 187 K HN 0.209 nan 8.250 nan 0.000 0.514 188 G N 1.577 110.398 108.800 0.035 0.000 2.176 188 G HA2 -0.308 3.685 3.960 0.054 0.000 0.252 188 G HA3 -0.308 3.685 3.960 0.054 0.000 0.252 188 G C 0.197 175.106 174.900 0.015 0.000 1.024 188 G CA 0.079 45.185 45.100 0.010 0.000 0.755 188 G HN 0.455 nan 8.290 nan 0.000 0.507 189 A N -0.744 122.092 122.820 0.027 0.000 2.483 189 A HA 0.622 4.975 4.320 0.054 0.000 0.238 189 A C 1.042 178.664 177.584 0.062 0.000 1.070 189 A CA 1.152 53.210 52.037 0.035 0.000 0.770 189 A CB 0.317 19.341 19.000 0.039 0.000 1.008 189 A HN 0.564 nan 8.150 nan 0.000 0.497 190 E N 0.718 120.964 120.200 0.076 0.000 2.372 190 E HA 0.255 4.637 4.350 0.054 0.000 0.201 190 E C -0.534 176.197 176.600 0.217 0.000 0.938 190 E CA 0.412 56.897 56.400 0.141 0.000 0.944 190 E CB 0.439 30.209 29.700 0.116 0.000 0.937 190 E HN 0.698 nan 8.360 nan 0.000 0.495 191 I N 1.679 122.325 120.570 0.126 0.000 2.499 191 I HA 0.351 4.554 4.170 0.054 0.000 0.288 191 I C -0.939 175.235 176.117 0.095 0.000 1.048 191 I CA -0.627 60.758 61.300 0.143 0.000 1.062 191 I CB 2.270 40.274 38.000 0.006 0.000 1.238 191 I HN -0.118 nan 8.210 nan 0.000 0.426 192 I N 6.199 126.863 120.570 0.157 0.000 2.389 192 I HA 0.509 4.712 4.170 0.054 0.000 0.288 192 I C -0.486 175.723 176.117 0.153 0.000 0.999 192 I CA -0.479 60.874 61.300 0.088 0.000 1.129 192 I CB 1.481 39.487 38.000 0.010 0.000 1.288 192 I HN 0.686 nan 8.210 nan 0.000 0.444 193 C N 3.172 122.477 119.300 0.009 0.000 3.173 193 C HA 1.059 5.552 4.460 0.054 0.000 0.310 193 C C -0.087 174.524 174.990 -0.633 0.000 1.306 193 C CA -0.521 58.459 59.018 -0.063 0.000 1.426 193 C CB 1.030 28.781 27.740 0.019 0.000 1.800 193 C HN 1.049 nan 8.230 nan 0.000 0.470 194 G N -0.299 108.068 108.800 -0.722 0.000 2.349 194 G HA2 0.739 4.732 3.960 0.054 0.000 0.294 194 G HA3 0.739 4.732 3.960 0.054 0.000 0.294 194 G C -0.823 173.886 174.900 -0.320 0.000 1.380 194 G CA 0.172 44.688 45.100 -0.973 0.000 0.811 194 G HN 1.819 nan 8.290 nan 0.000 0.519 195 G N -1.654 107.093 108.800 -0.088 0.000 2.685 195 G HA2 0.956 4.948 3.960 0.054 0.000 0.298 195 G HA3 0.956 4.948 3.960 0.054 0.000 0.298 195 G C -1.283 173.803 174.900 0.310 0.000 1.277 195 G CA -0.433 44.748 45.100 0.135 0.000 0.986 195 G HN 1.734 nan 8.290 nan 0.000 0.487 196 Y N -2.039 118.326 120.300 0.108 0.000 2.592 196 Y HA 0.631 5.213 4.550 0.054 0.000 0.334 196 Y C -1.126 174.741 175.900 -0.055 0.000 1.136 196 Y CA -1.756 56.384 58.100 0.066 0.000 1.042 196 Y CB 1.320 39.832 38.460 0.088 0.000 1.325 196 Y HN 0.359 nan 8.280 nan 0.000 0.457 197 N N 1.886 120.556 118.700 -0.050 0.000 2.573 197 N HA 0.312 5.085 4.740 0.054 0.000 0.262 197 N C -1.511 173.838 175.510 -0.268 0.000 1.029 197 N CA -0.469 52.393 53.050 -0.314 0.000 0.882 197 N CB 2.070 40.087 38.487 -0.784 0.000 1.204 197 N HN 0.720 nan 8.380 nan 0.000 0.519 198 T N 2.615 117.133 114.554 -0.060 0.000 2.864 198 T HA 0.361 4.744 4.350 0.054 0.000 0.310 198 T C -2.516 172.125 174.700 -0.100 0.000 1.040 198 T CA -1.285 60.778 62.100 -0.061 0.000 0.977 198 T CB 1.905 70.787 68.868 0.023 0.000 0.976 198 T HN 0.130 nan 8.240 nan 0.000 0.459 199 P HA 0.150 nan 4.420 nan 0.000 0.272 199 P C 1.092 178.400 177.300 0.014 0.000 1.223 199 P CA -0.287 62.734 63.100 -0.132 0.000 0.784 199 P CB 0.459 32.053 31.700 -0.175 0.000 0.923 200 T N -2.950 111.637 114.554 0.055 0.000 3.107 200 T HA 0.014 4.396 4.350 0.054 0.000 0.249 200 T C 0.462 175.297 174.700 0.226 0.000 1.096 200 T CA 0.455 62.622 62.100 0.113 0.000 1.012 200 T CB -0.665 68.251 68.868 0.081 0.000 0.977 200 T HN 0.456 nan 8.240 nan 0.000 0.527 201 H N 0.996 120.177 119.070 0.184 0.000 2.529 201 H HA 0.441 5.030 4.556 0.055 0.000 0.348 201 H C -1.314 174.176 175.328 0.271 0.000 1.079 201 H CA -0.814 55.374 56.048 0.234 0.000 1.198 201 H CB 1.267 31.209 29.762 0.300 0.000 1.521 201 H HN 0.175 nan 8.280 nan 0.000 0.514 202 N N 5.869 124.372 118.700 -0.328 0.000 2.491 202 N HA 0.161 4.934 4.740 0.054 0.000 0.274 202 N C -2.375 172.857 175.510 -0.465 0.000 1.023 202 N CA -1.858 51.036 53.050 -0.260 0.000 0.902 202 N CB 2.407 40.878 38.487 -0.027 0.000 1.267 202 N HN 0.389 nan 8.380 nan 0.000 0.503 203 P HA -0.035 nan 4.420 nan 0.000 0.216 203 P C -1.596 175.679 177.300 -0.041 0.000 1.153 203 P CA 1.177 64.126 63.100 -0.251 0.000 0.848 203 P CB -0.323 31.301 31.700 -0.126 0.000 0.787 204 P HA 0.024 nan 4.420 nan 0.000 0.227 204 P C 0.173 177.442 177.300 -0.052 0.000 1.161 204 P CA 1.207 64.317 63.100 0.016 0.000 0.788 204 P CB 0.323 32.042 31.700 0.032 0.000 0.822 205 V N 2.709 122.569 119.914 -0.089 0.000 2.502 205 V HA 0.156 4.308 4.120 0.054 0.000 0.261 205 V C -1.593 174.423 176.094 -0.129 0.000 0.996 205 V CA -0.937 61.263 62.300 -0.166 0.000 1.095 205 V CB 1.348 33.003 31.823 -0.279 0.000 1.325 205 V HN 0.019 nan 8.190 nan 0.000 0.574 206 P HA -0.156 nan 4.420 nan 0.000 0.230 206 P C 1.288 178.662 177.300 0.123 0.000 1.158 206 P CA 0.795 63.948 63.100 0.089 0.000 0.769 206 P CB 0.410 32.216 31.700 0.176 0.000 0.807 207 Q N -0.128 119.707 119.800 0.058 0.000 2.500 207 Q HA -0.149 4.224 4.340 0.054 0.000 0.213 207 Q C 0.803 176.996 176.000 0.322 0.000 0.974 207 Q CA 1.215 57.117 55.803 0.166 0.000 0.918 207 Q CB -1.330 27.481 28.738 0.121 0.000 0.980 207 Q HN 0.544 nan 8.270 nan 0.000 0.505 208 H N -0.013 119.115 119.070 0.096 0.000 2.549 208 H HA 0.113 4.702 4.556 0.054 0.000 0.279 208 H C 0.503 175.798 175.328 -0.055 0.000 1.018 208 H CA -0.366 55.681 56.048 -0.001 0.000 1.175 208 H CB 0.689 30.512 29.762 0.101 0.000 1.485 208 H HN 0.198 nan 8.280 nan 0.000 0.543 209 D N 0.700 121.219 120.400 0.199 0.000 2.149 209 D HA -0.167 4.505 4.640 0.054 0.000 0.198 209 D C 2.031 178.402 176.300 0.118 0.000 0.990 209 D CA 1.178 55.290 54.000 0.186 0.000 0.839 209 D CB -0.246 40.709 40.800 0.258 0.000 0.948 209 D HN 0.703 nan 8.370 nan 0.000 0.460 210 H N -0.330 118.791 119.070 0.085 0.000 2.556 210 H HA 0.105 4.694 4.556 0.055 0.000 0.268 210 H C 1.363 176.696 175.328 0.008 0.000 0.996 210 H CA 0.244 56.316 56.048 0.041 0.000 1.157 210 H CB -0.399 29.375 29.762 0.020 0.000 1.355 210 H HN 0.190 nan 8.280 nan 0.000 0.597 211 L N 0.596 121.566 121.223 -0.421 0.000 2.728 211 L HA 0.119 4.492 4.340 0.054 0.000 0.238 211 L C 1.625 178.403 176.870 -0.154 0.000 1.143 211 L CA -0.052 54.570 54.840 -0.363 0.000 0.937 211 L CB 0.298 41.967 42.059 -0.651 0.000 1.225 211 L HN 0.090 nan 8.230 nan 0.000 0.507 212 T N -0.599 113.950 114.554 -0.008 0.000 2.652 212 T HA -0.239 4.144 4.350 0.054 0.000 0.267 212 T C 2.102 176.869 174.700 0.112 0.000 1.039 212 T CA 2.159 64.305 62.100 0.076 0.000 1.153 212 T CB -0.061 68.857 68.868 0.083 0.000 0.863 212 T HN 0.323 nan 8.240 nan 0.000 0.428 213 S N 0.528 116.313 115.700 0.141 0.000 2.368 213 S HA -0.122 4.380 4.470 0.054 0.000 0.225 213 S C 1.804 176.528 174.600 0.207 0.000 1.030 213 S CA 1.192 59.546 58.200 0.258 0.000 0.999 213 S CB -0.638 62.777 63.200 0.359 0.000 0.844 213 S HN 0.433 nan 8.310 nan 0.000 0.459 214 F N 2.711 122.646 119.950 -0.025 0.000 2.065 214 F HA -0.165 4.396 4.527 0.056 0.000 0.298 214 F C 2.324 178.091 175.800 -0.054 0.000 1.112 214 F CA 2.403 60.344 58.000 -0.097 0.000 1.212 214 F CB -0.959 37.903 39.000 -0.230 0.000 0.975 214 F HN 0.351 nan 8.300 nan 0.000 0.476 215 H N -1.066 117.906 119.070 -0.163 0.000 2.389 215 H HA -0.150 4.440 4.556 0.056 0.000 0.299 215 H C 2.399 177.575 175.328 -0.252 0.000 1.081 215 H CA 1.683 57.525 56.048 -0.343 0.000 1.345 215 H CB -1.179 28.493 29.762 -0.150 0.000 1.393 215 H HN 0.555 nan 8.280 nan 0.000 0.520 216 H N 0.764 119.784 119.070 -0.084 0.000 2.321 216 H HA -0.076 4.512 4.556 0.054 0.000 0.300 216 H C 2.092 177.314 175.328 -0.177 0.000 1.087 216 H CA 1.264 57.219 56.048 -0.154 0.000 1.319 216 H CB 0.008 29.677 29.762 -0.154 0.000 1.379 216 H HN 0.215 nan 8.280 nan 0.000 0.501 217 L N 0.237 121.239 121.223 -0.367 0.000 2.072 217 L HA -0.154 4.218 4.340 0.054 0.000 0.205 217 L C 2.853 179.490 176.870 -0.388 0.000 1.079 217 L CA 0.378 54.955 54.840 -0.439 0.000 0.752 217 L CB -0.377 41.531 42.059 -0.252 0.000 0.906 217 L HN 0.247 nan 8.230 nan 0.000 0.436 218 L N -0.135 120.824 121.223 -0.440 0.000 1.997 218 L HA -0.273 4.100 4.340 0.054 0.000 0.216 218 L C 2.624 179.251 176.870 -0.405 0.000 1.074 218 L CA 2.012 56.569 54.840 -0.473 0.000 0.763 218 L CB -0.738 40.907 42.059 -0.691 0.000 0.890 218 L HN 0.111 nan 8.230 nan 0.000 0.434 219 S N -0.977 114.497 115.700 -0.377 0.000 2.370 219 S HA -0.197 4.306 4.470 0.054 0.000 0.226 219 S C 1.887 176.225 174.600 -0.437 0.000 1.033 219 S CA 1.773 59.761 58.200 -0.353 0.000 1.011 219 S CB -0.289 62.779 63.200 -0.221 0.000 0.852 219 S HN 0.401 nan 8.310 nan 0.000 0.457 220 M N 1.211 120.591 119.600 -0.367 0.000 2.156 220 M HA -0.007 4.506 4.480 0.054 0.000 0.264 220 M C 2.188 178.230 176.300 -0.430 0.000 1.067 220 M CA 1.347 56.463 55.300 -0.307 0.000 1.131 220 M CB -1.403 31.067 32.600 -0.218 0.000 1.368 220 M HN 0.362 nan 8.290 nan 0.000 0.416 221 Q N -0.293 119.289 119.800 -0.363 0.000 2.079 221 Q HA -0.039 4.333 4.340 0.054 0.000 0.200 221 Q C 2.223 178.019 176.000 -0.340 0.000 0.974 221 Q CA 1.602 57.224 55.803 -0.302 0.000 0.840 221 Q CB -0.245 28.345 28.738 -0.246 0.000 0.898 221 Q HN 0.545 nan 8.270 nan 0.000 0.430 222 A N 1.091 123.670 122.820 -0.402 0.000 1.873 222 A HA -0.100 4.253 4.320 0.054 0.000 0.215 222 A C 2.301 179.557 177.584 -0.547 0.000 1.186 222 A CA 1.600 53.431 52.037 -0.343 0.000 0.616 222 A CB -1.305 17.489 19.000 -0.344 0.000 0.823 222 A HN 0.469 nan 8.150 nan 0.000 0.442 223 G N -0.558 107.590 108.800 -1.087 0.000 2.491 223 G HA2 -0.224 3.768 3.960 0.054 0.000 0.218 223 G HA3 -0.224 3.768 3.960 0.054 0.000 0.218 223 G C 1.879 176.154 174.900 -1.041 0.000 1.180 223 G CA 1.462 45.445 45.100 -1.862 0.000 0.774 223 G HN 0.476 nan 8.290 nan 0.000 0.562 224 S N -0.222 114.978 115.700 -0.833 0.000 2.351 224 S HA -0.164 4.339 4.470 0.054 0.000 0.220 224 S C 1.997 176.516 174.600 -0.135 0.000 1.035 224 S CA 1.413 59.462 58.200 -0.251 0.000 1.031 224 S CB -0.559 62.553 63.200 -0.146 0.000 0.928 224 S HN 0.491 nan 8.310 nan 0.000 0.433 225 Y N 2.339 122.491 120.300 -0.247 0.000 2.139 225 Y HA -0.268 4.318 4.550 0.059 0.000 0.282 225 Y C 2.282 178.167 175.900 -0.026 0.000 1.179 225 Y CA 1.931 59.970 58.100 -0.102 0.000 1.161 225 Y CB -0.810 37.596 38.460 -0.090 0.000 0.970 225 Y HN 0.329 nan 8.280 nan 0.000 0.511 226 Q N -0.496 119.058 119.800 -0.410 0.000 2.167 226 Q HA -0.136 4.237 4.340 0.054 0.000 0.202 226 Q C 1.319 176.997 176.000 -0.537 0.000 0.970 226 Q CA 1.363 56.685 55.803 -0.803 0.000 0.855 226 Q CB -0.070 28.320 28.738 -0.580 0.000 0.911 226 Q HN 0.552 nan 8.270 nan 0.000 0.438 227 N N -0.782 117.795 118.700 -0.204 0.000 2.205 227 N HA 0.075 4.848 4.740 0.054 0.000 0.201 227 N C 0.161 175.649 175.510 -0.037 0.000 1.128 227 N CA 0.689 53.726 53.050 -0.021 0.000 0.867 227 N CB 1.369 39.920 38.487 0.108 0.000 0.996 227 N HN 0.248 nan 8.380 nan 0.000 0.503 228 G N 1.408 110.186 108.800 -0.035 0.000 2.366 228 G HA2 -0.192 3.800 3.960 0.054 0.000 0.299 228 G HA3 -0.192 3.800 3.960 0.054 0.000 0.299 228 G C -0.111 174.762 174.900 -0.045 0.000 1.020 228 G CA 0.569 45.650 45.100 -0.033 0.000 1.026 228 G HN 0.531 nan 8.290 nan 0.000 0.512 229 A N -0.497 122.314 122.820 -0.016 0.000 2.386 229 A HA 0.748 5.100 4.320 0.054 0.000 0.311 229 A C 0.024 177.627 177.584 0.032 0.000 1.068 229 A CA -0.889 51.184 52.037 0.061 0.000 0.743 229 A CB 1.021 20.134 19.000 0.187 0.000 1.258 229 A HN 0.623 nan 8.150 nan 0.000 0.429 230 W N 1.636 122.992 121.300 0.094 0.000 2.187 230 W HA 0.385 5.077 4.660 0.053 0.000 0.348 230 W C 1.010 177.626 176.519 0.163 0.000 1.282 230 W CA 1.517 58.922 57.345 0.099 0.000 1.271 230 W CB 0.712 30.209 29.460 0.061 0.000 1.170 230 W HN 0.881 nan 8.180 nan 0.000 0.583 231 S N 0.875 116.823 115.700 0.413 0.000 2.651 231 S HA 0.948 5.451 4.470 0.054 0.000 0.279 231 S C -1.026 173.795 174.600 0.369 0.000 1.148 231 S CA -0.881 57.572 58.200 0.422 0.000 0.837 231 S CB 2.084 65.633 63.200 0.582 0.000 1.138 231 S HN 1.090 nan 8.310 nan 0.000 0.478 232 A N 0.066 123.118 122.820 0.386 0.000 2.566 232 A HA 0.903 5.256 4.320 0.054 0.000 0.297 232 A C -0.863 176.972 177.584 0.420 0.000 1.059 232 A CA -0.374 51.863 52.037 0.334 0.000 0.691 232 A CB 1.156 20.301 19.000 0.242 0.000 1.282 232 A HN 2.073 nan 8.150 nan 0.000 0.401 233 A N 0.974 124.065 122.820 0.451 0.000 2.357 233 A HA 0.823 5.175 4.320 0.054 0.000 0.295 233 A C -0.196 177.727 177.584 0.566 0.000 1.121 233 A CA 0.183 52.599 52.037 0.632 0.000 0.742 233 A CB 0.963 20.434 19.000 0.784 0.000 1.181 233 A HN 2.384 nan 8.150 nan 0.000 0.454 234 A N 2.226 125.264 122.820 0.363 0.000 2.273 234 A HA 0.730 5.083 4.320 0.054 0.000 0.315 234 A C 0.517 177.953 177.584 -0.247 0.000 1.256 234 A CA 0.104 52.218 52.037 0.128 0.000 0.851 234 A CB 0.463 19.518 19.000 0.092 0.000 1.172 234 A HN 1.600 nan 8.150 nan 0.000 0.508 235 G N 1.020 109.481 108.800 -0.566 0.000 2.448 235 G HA2 0.492 4.485 3.960 0.054 0.000 0.285 235 G HA3 0.492 4.485 3.960 0.054 0.000 0.285 235 G C -0.236 174.401 174.900 -0.438 0.000 1.176 235 G CA -0.558 43.849 45.100 -1.156 0.000 0.852 235 G HN 0.798 nan 8.290 nan 0.000 0.530 236 K N 0.226 120.385 120.400 -0.403 0.000 2.339 236 K HA 0.550 4.903 4.320 0.054 0.000 0.264 236 K C -0.286 176.194 176.600 -0.199 0.000 0.986 236 K CA -0.681 55.490 56.287 -0.193 0.000 0.866 236 K CB 1.343 33.780 32.500 -0.105 0.000 1.103 236 K HN 0.497 nan 8.250 nan 0.000 0.441 237 V N 0.553 120.392 119.914 -0.126 0.000 3.158 237 V HA 0.954 5.107 4.120 0.054 0.000 0.311 237 V C 0.231 176.289 176.094 -0.060 0.000 1.181 237 V CA 0.159 62.400 62.300 -0.098 0.000 1.054 237 V CB 0.843 32.624 31.823 -0.070 0.000 1.085 237 V HN 1.054 nan 8.190 nan 0.000 0.446 238 G N 0.872 109.641 108.800 -0.051 0.000 2.681 238 G HA2 -0.054 3.939 3.960 0.054 0.000 0.220 238 G HA3 -0.054 3.939 3.960 0.054 0.000 0.220 238 G C -0.492 174.386 174.900 -0.036 0.000 1.353 238 G CA 0.109 45.189 45.100 -0.032 0.000 0.872 238 G HN 1.958 nan 8.290 nan 0.000 0.557 239 M N 1.337 120.928 119.600 -0.015 0.000 2.193 239 M HA 0.523 5.036 4.480 0.054 0.000 0.342 239 M C 0.162 176.463 176.300 0.002 0.000 1.413 239 M CA 0.261 55.555 55.300 -0.009 0.000 1.191 239 M CB 0.295 32.902 32.600 0.012 0.000 1.633 239 M HN 0.492 nan 8.290 nan 0.000 0.458 240 E N 4.298 124.488 120.200 -0.017 0.000 2.114 240 E HA 0.148 4.531 4.350 0.054 0.000 0.266 240 E C -0.536 176.092 176.600 0.047 0.000 0.896 240 E CA -0.148 56.263 56.400 0.017 0.000 0.750 240 E CB 0.594 30.291 29.700 -0.006 0.000 1.121 240 E HN 0.668 nan 8.360 nan 0.000 0.413 241 E N 2.744 123.017 120.200 0.122 0.000 2.440 241 E HA -0.280 4.102 4.350 0.054 0.000 0.246 241 E C 0.582 177.279 176.600 0.161 0.000 1.165 241 E CA 1.061 57.581 56.400 0.200 0.000 0.726 241 E CB -1.717 28.202 29.700 0.364 0.000 1.271 241 E HN 1.075 nan 8.360 nan 0.000 0.397 242 G N -1.159 107.705 108.800 0.106 0.000 2.176 242 G HA2 -0.375 3.618 3.960 0.054 0.000 0.253 242 G HA3 -0.375 3.618 3.960 0.054 0.000 0.253 242 G C 0.319 175.263 174.900 0.074 0.000 0.979 242 G CA 0.299 45.464 45.100 0.108 0.000 0.641 242 G HN 0.731 nan 8.290 nan 0.000 0.530 243 C N 1.344 120.623 119.300 -0.036 0.000 2.319 243 C HA 0.802 5.295 4.460 0.054 0.000 0.323 243 C C 0.678 175.570 174.990 -0.164 0.000 1.277 243 C CA -0.932 57.962 59.018 -0.207 0.000 1.517 243 C CB 0.118 27.521 27.740 -0.561 0.000 2.206 243 C HN 0.595 nan 8.230 nan 0.000 0.486 244 M N 7.295 126.840 119.600 -0.091 0.000 2.292 244 M HA 0.417 4.930 4.480 0.054 0.000 0.342 244 M C -0.962 175.279 176.300 -0.099 0.000 1.538 244 M CA 0.125 55.388 55.300 -0.060 0.000 1.163 244 M CB -0.179 32.423 32.600 0.003 0.000 1.823 244 M HN 0.600 nan 8.290 nan 0.000 0.462 245 L N 5.777 126.933 121.223 -0.112 0.000 2.289 245 L HA 0.403 4.776 4.340 0.054 0.000 0.285 245 L C -0.192 176.640 176.870 -0.063 0.000 1.049 245 L CA -1.152 53.613 54.840 -0.124 0.000 0.804 245 L CB 1.092 43.053 42.059 -0.162 0.000 1.195 245 L HN 0.644 nan 8.230 nan 0.000 0.428 246 L N 2.457 123.663 121.223 -0.028 0.000 2.543 246 L HA 0.190 4.563 4.340 0.054 0.000 0.285 246 L C 0.832 177.723 176.870 0.035 0.000 1.236 246 L CA 0.848 55.692 54.840 0.006 0.000 0.871 246 L CB 0.734 42.805 42.059 0.021 0.000 1.121 246 L HN 0.679 nan 8.230 nan 0.000 0.501 247 G N 1.735 110.531 108.800 -0.008 0.000 3.372 247 G HA2 0.120 4.112 3.960 0.054 0.000 0.178 247 G HA3 0.120 4.112 3.960 0.054 0.000 0.178 247 G C -0.152 174.876 174.900 0.214 0.000 1.817 247 G CA 0.103 45.229 45.100 0.044 0.000 0.996 247 G HN 0.959 nan 8.290 nan 0.000 0.559 248 H N -0.582 118.598 119.070 0.183 0.000 2.677 248 H HA -0.136 4.453 4.556 0.054 0.000 0.321 248 H C 0.116 175.688 175.328 0.407 0.000 1.171 248 H CA -0.177 56.020 56.048 0.248 0.000 1.139 248 H CB -1.360 28.557 29.762 0.257 0.000 1.515 248 H HN 0.241 nan 8.280 nan 0.000 0.423 249 S N 0.246 116.216 115.700 0.450 0.000 2.579 249 S HA 0.353 4.855 4.470 0.054 0.000 0.275 249 S C 0.682 175.497 174.600 0.358 0.000 1.345 249 S CA 0.099 58.566 58.200 0.445 0.000 1.031 249 S CB 1.284 64.640 63.200 0.259 0.000 0.892 249 S HN 0.620 nan 8.310 nan 0.000 0.529 250 C N 0.995 120.500 119.300 0.342 0.000 3.321 250 C HA 0.785 5.277 4.460 0.054 0.000 0.329 250 C C -1.297 173.821 174.990 0.214 0.000 1.394 250 C CA -1.093 58.062 59.018 0.227 0.000 1.291 250 C CB -0.203 27.634 27.740 0.162 0.000 1.606 250 C HN 0.766 nan 8.230 nan 0.000 0.463 251 I N 1.506 122.181 120.570 0.174 0.000 2.533 251 I HA 0.693 4.896 4.170 0.054 0.000 0.290 251 I C -0.817 175.416 176.117 0.193 0.000 1.056 251 I CA -0.646 60.777 61.300 0.204 0.000 1.057 251 I CB 2.100 40.217 38.000 0.195 0.000 1.240 251 I HN 0.617 nan 8.210 nan 0.000 0.423 252 V N 4.220 124.268 119.914 0.224 0.000 2.709 252 V HA 0.670 4.822 4.120 0.054 0.000 0.308 252 V C 0.293 176.447 176.094 0.100 0.000 1.062 252 V CA -0.678 61.695 62.300 0.122 0.000 0.901 252 V CB 1.805 33.658 31.823 0.050 0.000 1.003 252 V HN 0.864 nan 8.190 nan 0.000 0.425 253 A N 5.563 128.316 122.820 -0.112 0.000 2.296 253 A HA 0.637 4.990 4.320 0.054 0.000 0.264 253 A C -1.617 175.619 177.584 -0.580 0.000 1.097 253 A CA -1.206 50.452 52.037 -0.632 0.000 0.811 253 A CB -0.009 18.695 19.000 -0.494 0.000 1.072 253 A HN 0.681 nan 8.150 nan 0.000 0.495 254 P HA -0.049 nan 4.420 nan 0.000 0.230 254 P C 1.040 178.237 177.300 -0.172 0.000 1.158 254 P CA 1.684 64.515 63.100 -0.448 0.000 0.769 254 P CB -0.171 31.247 31.700 -0.470 0.000 0.807 255 T N -5.408 109.035 114.554 -0.186 0.000 3.144 255 T HA 0.366 4.749 4.350 0.054 0.000 0.249 255 T C 1.542 176.202 174.700 -0.067 0.000 1.089 255 T CA 0.372 62.453 62.100 -0.031 0.000 0.989 255 T CB -0.806 67.997 68.868 -0.109 0.000 0.992 255 T HN 0.211 nan 8.240 nan 0.000 0.540 256 G N 1.338 110.076 108.800 -0.102 0.000 2.179 256 G HA2 -0.253 3.739 3.960 0.054 0.000 0.260 256 G HA3 -0.253 3.739 3.960 0.054 0.000 0.260 256 G C -0.216 174.590 174.900 -0.156 0.000 0.977 256 G CA 0.004 45.020 45.100 -0.139 0.000 0.641 256 G HN 0.651 nan 8.290 nan 0.000 0.533 257 E N -0.127 119.987 120.200 -0.143 0.000 2.360 257 E HA 0.442 4.824 4.350 0.054 0.000 0.269 257 E C 0.525 177.082 176.600 -0.071 0.000 1.022 257 E CA -0.443 55.892 56.400 -0.108 0.000 0.887 257 E CB 0.995 30.639 29.700 -0.093 0.000 0.990 257 E HN 0.398 nan 8.360 nan 0.000 0.426 258 I N 3.601 124.137 120.570 -0.058 0.000 2.436 258 I HA -0.067 4.135 4.170 0.054 0.000 0.289 258 I C 1.175 177.303 176.117 0.018 0.000 1.083 258 I CA -0.037 61.251 61.300 -0.021 0.000 1.372 258 I CB 0.626 38.596 38.000 -0.049 0.000 1.408 258 I HN 0.453 nan 8.210 nan 0.000 0.516 259 V N 3.132 123.088 119.914 0.070 0.000 3.660 259 V HA 0.584 4.736 4.120 0.054 0.000 0.276 259 V C 0.658 176.806 176.094 0.091 0.000 1.317 259 V CA 0.284 62.641 62.300 0.095 0.000 1.097 259 V CB -0.366 31.559 31.823 0.171 0.000 0.863 259 V HN 0.699 nan 8.190 nan 0.000 0.438 260 A N 0.261 123.135 122.820 0.090 0.000 2.594 260 A HA 0.878 5.230 4.320 0.054 0.000 0.295 260 A C -1.752 175.883 177.584 0.085 0.000 1.071 260 A CA -0.530 51.558 52.037 0.084 0.000 0.685 260 A CB 2.393 21.450 19.000 0.094 0.000 1.285 260 A HN 0.565 nan 8.150 nan 0.000 0.405 261 L N 0.835 122.109 121.223 0.084 0.000 2.513 261 L HA 0.695 5.067 4.340 0.054 0.000 0.261 261 L C 0.177 177.123 176.870 0.128 0.000 0.945 261 L CA 0.242 55.141 54.840 0.098 0.000 0.848 261 L CB 2.374 44.453 42.059 0.034 0.000 1.334 261 L HN 1.073 nan 8.230 nan 0.000 0.407 262 T N -0.778 113.884 114.554 0.179 0.000 2.882 262 T HA 0.510 4.893 4.350 0.054 0.000 0.287 262 T C 0.690 175.509 174.700 0.199 0.000 1.014 262 T CA 0.233 62.432 62.100 0.164 0.000 1.049 262 T CB 1.222 70.184 68.868 0.156 0.000 1.001 262 T HN 0.806 nan 8.240 nan 0.000 0.525 263 T N -2.766 111.873 114.554 0.142 0.000 3.058 263 T HA 0.276 4.659 4.350 0.054 0.000 0.278 263 T C 0.782 175.532 174.700 0.084 0.000 0.974 263 T CA 0.111 62.292 62.100 0.135 0.000 0.893 263 T CB -0.281 68.653 68.868 0.109 0.000 1.138 263 T HN 0.951 nan 8.240 nan 0.000 0.529 264 T N 0.148 114.743 114.554 0.069 0.000 2.948 264 T HA 0.693 5.075 4.350 0.054 0.000 0.285 264 T C 0.245 174.964 174.700 0.032 0.000 1.019 264 T CA -1.047 61.079 62.100 0.043 0.000 1.013 264 T CB 1.320 70.211 68.868 0.038 0.000 1.117 264 T HN 0.155 nan 8.240 nan 0.000 0.533 265 L N 0.791 122.023 121.223 0.016 0.000 3.073 265 L HA 0.464 4.837 4.340 0.054 0.000 0.242 265 L C 0.571 177.444 176.870 0.006 0.000 1.317 265 L CA -0.230 54.612 54.840 0.004 0.000 1.081 265 L CB -0.397 41.657 42.059 -0.009 0.000 1.456 265 L HN 0.720 nan 8.230 nan 0.000 0.525 266 E N -0.918 119.291 120.200 0.014 0.000 2.449 266 E HA 0.294 4.676 4.350 0.054 0.000 0.254 266 E C -1.005 175.606 176.600 0.018 0.000 0.907 266 E CA -1.119 55.289 56.400 0.014 0.000 0.840 266 E CB 1.345 31.055 29.700 0.017 0.000 1.459 266 E HN 0.006 nan 8.360 nan 0.000 0.407 267 D N 1.851 122.261 120.400 0.017 0.000 2.458 267 D HA 0.107 4.780 4.640 0.054 0.000 0.243 267 D C -0.564 175.758 176.300 0.036 0.000 1.146 267 D CA 1.024 55.038 54.000 0.024 0.000 0.877 267 D CB 0.591 41.399 40.800 0.015 0.000 1.176 267 D HN 0.280 nan 8.370 nan 0.000 0.461 268 E N 0.930 121.160 120.200 0.051 0.000 2.354 268 E HA 0.345 4.728 4.350 0.054 0.000 0.283 268 E C -1.876 174.764 176.600 0.066 0.000 0.938 268 E CA -0.672 55.761 56.400 0.054 0.000 0.777 268 E CB 1.424 31.159 29.700 0.058 0.000 1.222 268 E HN 0.084 nan 8.360 nan 0.000 0.423 269 V N 5.630 125.578 119.914 0.058 0.000 2.417 269 V HA 0.483 4.636 4.120 0.054 0.000 0.291 269 V C 0.230 176.355 176.094 0.052 0.000 1.024 269 V CA -0.571 61.762 62.300 0.054 0.000 0.861 269 V CB 0.943 32.791 31.823 0.042 0.000 0.985 269 V HN 0.550 nan 8.190 nan 0.000 0.436 270 I N 2.512 123.117 120.570 0.058 0.000 2.648 270 I HA 0.999 5.201 4.170 0.054 0.000 0.304 270 I C -0.061 176.088 176.117 0.053 0.000 1.009 270 I CA -0.375 60.962 61.300 0.062 0.000 1.114 270 I CB 2.502 40.552 38.000 0.084 0.000 1.293 270 I HN 0.667 nan 8.210 nan 0.000 0.449 271 T N 1.420 116.003 114.554 0.049 0.000 2.883 271 T HA 0.881 5.264 4.350 0.054 0.000 0.301 271 T C -0.887 173.837 174.700 0.040 0.000 1.158 271 T CA -0.649 61.473 62.100 0.037 0.000 1.007 271 T CB 1.819 70.699 68.868 0.020 0.000 1.186 271 T HN 1.288 nan 8.240 nan 0.000 0.499 272 A N 0.919 123.754 122.820 0.025 0.000 2.549 272 A HA 0.915 5.268 4.320 0.054 0.000 0.297 272 A C -0.253 177.298 177.584 -0.054 0.000 1.061 272 A CA -0.664 51.386 52.037 0.022 0.000 0.690 272 A CB 1.310 20.360 19.000 0.084 0.000 1.287 272 A HN 1.727 nan 8.150 nan 0.000 0.402 273 A N 1.776 124.560 122.820 -0.059 0.000 2.362 273 A HA 0.642 4.994 4.320 0.054 0.000 0.276 273 A C -0.399 176.990 177.584 -0.324 0.000 1.153 273 A CA -0.071 51.890 52.037 -0.128 0.000 0.813 273 A CB -0.270 18.697 19.000 -0.054 0.000 1.081 273 A HN 0.827 nan 8.150 nan 0.000 0.507 274 L N 2.439 123.354 121.223 -0.513 0.000 2.341 274 L HA 0.448 4.821 4.340 0.054 0.000 0.278 274 L C -0.738 175.781 176.870 -0.584 0.000 1.005 274 L CA -0.840 53.351 54.840 -1.082 0.000 0.818 274 L CB 1.917 43.296 42.059 -1.134 0.000 1.259 274 L HN 0.676 nan 8.230 nan 0.000 0.418 275 D N 3.126 123.290 120.400 -0.394 0.000 2.440 275 D HA 0.301 4.973 4.640 0.054 0.000 0.239 275 D C 0.585 176.962 176.300 0.128 0.000 1.084 275 D CA -0.436 53.547 54.000 -0.029 0.000 0.843 275 D CB 1.711 42.581 40.800 0.117 0.000 1.097 275 D HN 0.410 nan 8.370 nan 0.000 0.531 276 L N 2.298 123.543 121.223 0.036 0.000 2.456 276 L HA 0.007 4.379 4.340 0.054 0.000 0.224 276 L C 1.137 178.121 176.870 0.188 0.000 1.148 276 L CA 0.562 55.484 54.840 0.138 0.000 0.825 276 L CB 0.016 42.099 42.059 0.041 0.000 0.937 276 L HN 0.335 nan 8.230 nan 0.000 0.450 277 D N -0.325 120.165 120.400 0.149 0.000 2.340 277 D HA -0.029 4.643 4.640 0.054 0.000 0.220 277 D C 2.067 178.452 176.300 0.142 0.000 1.039 277 D CA 0.216 54.287 54.000 0.118 0.000 0.866 277 D CB 0.139 40.988 40.800 0.081 0.000 0.913 277 D HN 0.080 nan 8.370 nan 0.000 0.523 278 R N 0.199 120.834 120.500 0.225 0.000 2.189 278 R HA -0.010 4.362 4.340 0.054 0.000 0.223 278 R C 2.023 178.371 176.300 0.079 0.000 1.092 278 R CA 0.103 56.310 56.100 0.178 0.000 0.989 278 R CB -1.113 29.342 30.300 0.259 0.000 0.876 278 R HN 0.236 nan 8.270 nan 0.000 0.457 279 C N 0.177 119.543 119.300 0.109 0.000 2.413 279 C HA -0.070 4.423 4.460 0.054 0.000 0.277 279 C C 2.492 177.492 174.990 0.018 0.000 1.265 279 C CA 0.476 59.512 59.018 0.029 0.000 1.752 279 C CB -0.726 27.058 27.740 0.074 0.000 1.998 279 C HN 0.482 nan 8.230 nan 0.000 0.489 280 R N 0.870 121.396 120.500 0.044 0.000 2.139 280 R HA -0.176 4.197 4.340 0.054 0.000 0.243 280 R C 1.889 178.264 176.300 0.125 0.000 1.145 280 R CA 1.295 57.425 56.100 0.051 0.000 0.976 280 R CB -0.459 29.879 30.300 0.063 0.000 0.866 280 R HN 0.697 nan 8.270 nan 0.000 0.449 281 E N 0.036 120.302 120.200 0.110 0.000 2.265 281 E HA -0.145 4.238 4.350 0.054 0.000 0.196 281 E C 1.545 178.218 176.600 0.121 0.000 0.996 281 E CA 0.694 57.164 56.400 0.116 0.000 0.832 281 E CB 0.177 29.885 29.700 0.013 0.000 0.756 281 E HN 0.206 nan 8.360 nan 0.000 0.491 282 L N -0.541 120.726 121.223 0.074 0.000 2.433 282 L HA 0.097 4.469 4.340 0.054 0.000 0.200 282 L C 1.961 178.854 176.870 0.038 0.000 1.059 282 L CA 0.641 55.508 54.840 0.046 0.000 0.835 282 L CB -0.581 41.527 42.059 0.082 0.000 1.076 282 L HN -0.019 nan 8.230 nan 0.000 0.481 283 R N 0.685 121.171 120.500 -0.022 0.000 2.307 283 R HA 0.020 4.392 4.340 0.054 0.000 0.199 283 R C 0.999 177.215 176.300 -0.139 0.000 1.000 283 R CA 0.339 56.358 56.100 -0.134 0.000 1.023 283 R CB 0.129 30.297 30.300 -0.220 0.000 0.908 283 R HN 0.483 nan 8.270 nan 0.000 0.473 284 E N -1.045 119.063 120.200 -0.153 0.000 2.498 284 E HA 0.080 4.463 4.350 0.054 0.000 0.203 284 E C 0.282 176.509 176.600 -0.622 0.000 1.013 284 E CA -0.018 56.165 56.400 -0.362 0.000 0.927 284 E CB 0.540 29.969 29.700 -0.451 0.000 1.012 284 E HN 0.325 nan 8.360 nan 0.000 0.482 285 H N -0.581 118.494 119.070 0.009 0.000 5.295 285 H HA 0.170 4.759 4.556 0.055 0.000 0.122 285 H C 1.613 176.950 175.328 0.016 0.000 1.318 285 H CA -0.407 55.648 56.048 0.012 0.000 0.249 285 H CB -0.415 29.323 29.762 -0.039 0.000 1.675 285 H HN -0.061 nan 8.280 nan 0.000 0.189 286 I N 0.684 121.229 120.570 -0.042 0.000 2.361 286 I HA -0.205 3.998 4.170 0.054 0.000 0.251 286 I C 0.163 176.111 176.117 -0.282 0.000 1.133 286 I CA 1.418 62.516 61.300 -0.335 0.000 1.413 286 I CB 0.125 37.753 38.000 -0.621 0.000 1.073 286 I HN 0.068 nan 8.210 nan 0.000 0.424 287 F N 0.780 120.771 119.950 0.069 0.000 2.893 287 F HA 0.312 4.874 4.527 0.059 0.000 0.340 287 F C 0.295 176.130 175.800 0.059 0.000 1.300 287 F CA -1.218 56.854 58.000 0.119 0.000 1.227 287 F CB -0.923 38.084 39.000 0.012 0.000 1.044 287 F HN -0.041 nan 8.300 nan 0.000 0.512 288 N N 1.223 120.100 118.700 0.295 0.000 2.402 288 N HA -0.029 4.744 4.740 0.054 0.000 0.259 288 N C 0.906 176.572 175.510 0.260 0.000 1.167 288 N CA 0.176 53.292 53.050 0.112 0.000 0.949 288 N CB 0.087 38.576 38.487 0.004 0.000 1.212 288 N HN 0.034 nan 8.380 nan 0.000 0.493 289 F N 2.584 122.587 119.950 0.087 0.000 2.216 289 F HA -0.076 4.491 4.527 0.067 0.000 0.300 289 F C 2.200 178.017 175.800 0.027 0.000 1.085 289 F CA 0.809 58.858 58.000 0.082 0.000 1.326 289 F CB -0.450 38.586 39.000 0.061 0.000 1.027 289 F HN 0.571 nan 8.300 nan 0.000 0.497 290 K N 0.511 121.007 120.400 0.160 0.000 2.217 290 K HA 0.006 4.359 4.320 0.054 0.000 0.202 290 K C 2.063 178.648 176.600 -0.024 0.000 1.051 290 K CA 1.050 57.371 56.287 0.056 0.000 0.952 290 K CB -0.092 32.420 32.500 0.019 0.000 0.736 290 K HN 0.108 nan 8.250 nan 0.000 0.453 291 A N 0.167 122.910 122.820 -0.128 0.000 1.935 291 A HA -0.044 4.308 4.320 0.054 0.000 0.214 291 A C 1.136 178.496 177.584 -0.373 0.000 1.178 291 A CA 1.189 53.012 52.037 -0.356 0.000 0.640 291 A CB -0.360 18.241 19.000 -0.666 0.000 0.825 291 A HN 0.546 nan 8.150 nan 0.000 0.447 292 H N -2.754 116.387 119.070 0.118 0.000 3.205 292 H HA 0.269 4.857 4.556 0.053 0.000 0.252 292 H C 1.017 176.425 175.328 0.134 0.000 1.015 292 H CA -0.422 55.700 56.048 0.124 0.000 1.192 292 H CB 0.500 30.357 29.762 0.158 0.000 1.474 292 H HN 0.272 nan 8.280 nan 0.000 0.484 293 R N 1.586 122.235 120.500 0.250 0.000 2.679 293 R HA 0.077 4.449 4.340 0.054 0.000 0.269 293 R C -0.473 175.871 176.300 0.073 0.000 1.076 293 R CA 0.115 56.318 56.100 0.172 0.000 1.160 293 R CB 0.504 30.833 30.300 0.048 0.000 1.054 293 R HN 0.155 nan 8.270 nan 0.000 0.507 294 Q N 3.726 123.511 119.800 -0.024 0.000 3.122 294 Q HA 0.193 4.566 4.340 0.054 0.000 0.282 294 Q C -2.040 173.396 176.000 -0.941 0.000 0.947 294 Q CA -1.643 54.002 55.803 -0.263 0.000 0.812 294 Q CB 1.867 30.592 28.738 -0.023 0.000 1.333 294 Q HN 0.590 nan 8.270 nan 0.000 0.430 295 P HA -0.170 nan 4.420 nan 0.000 0.225 295 P C 1.150 178.158 177.300 -0.487 0.000 1.156 295 P CA 0.945 63.638 63.100 -0.679 0.000 0.787 295 P CB 0.350 31.942 31.700 -0.179 0.000 0.802 296 Q N 0.264 119.805 119.800 -0.432 0.000 2.437 296 Q HA -0.167 4.205 4.340 0.054 0.000 0.210 296 Q C 0.437 176.138 176.000 -0.498 0.000 0.972 296 Q CA 1.506 57.063 55.803 -0.410 0.000 0.903 296 Q CB -1.208 27.278 28.738 -0.419 0.000 0.967 296 Q HN 0.447 nan 8.270 nan 0.000 0.486 297 H N -1.085 117.789 119.070 -0.326 0.000 2.542 297 H HA 0.177 4.768 4.556 0.059 0.000 0.283 297 H C -0.292 175.045 175.328 0.014 0.000 1.059 297 H CA -0.085 55.875 56.048 -0.147 0.000 1.162 297 H CB 0.358 30.058 29.762 -0.103 0.000 1.539 297 H HN 0.179 nan 8.280 nan 0.000 0.543 298 Y N -0.833 119.503 120.300 0.061 0.000 2.607 298 Y HA 0.322 4.888 4.550 0.027 0.000 0.266 298 Y C 2.084 177.999 175.900 0.026 0.000 1.178 298 Y CA -0.560 57.561 58.100 0.035 0.000 1.226 298 Y CB -0.202 38.261 38.460 0.004 0.000 1.144 298 Y HN 0.251 nan 8.280 nan 0.000 0.528 299 G N 0.739 109.622 108.800 0.139 0.000 2.505 299 G HA2 -0.318 3.675 3.960 0.054 0.000 0.220 299 G HA3 -0.318 3.675 3.960 0.054 0.000 0.220 299 G C 1.722 176.682 174.900 0.099 0.000 1.145 299 G CA 1.121 46.277 45.100 0.092 0.000 0.761 299 G HN 0.405 nan 8.290 nan 0.000 0.571 300 L N 0.981 122.264 121.223 0.100 0.000 2.081 300 L HA -0.053 4.320 4.340 0.054 0.000 0.212 300 L C 2.672 179.601 176.870 0.099 0.000 1.080 300 L CA 1.316 56.209 54.840 0.088 0.000 0.754 300 L CB -0.358 41.749 42.059 0.079 0.000 0.893 300 L HN 0.331 nan 8.230 nan 0.000 0.433 301 I N -0.573 120.060 120.570 0.105 0.000 2.335 301 I HA -0.274 3.928 4.170 0.054 0.000 0.251 301 I C 1.990 178.177 176.117 0.117 0.000 1.129 301 I CA 1.300 62.657 61.300 0.095 0.000 1.402 301 I CB -0.525 37.515 38.000 0.066 0.000 1.069 301 I HN 0.388 nan 8.210 nan 0.000 0.424 302 A N -0.130 122.771 122.820 0.135 0.000 2.465 302 A HA 0.181 4.533 4.320 0.054 0.000 0.255 302 A C 0.492 178.231 177.584 0.259 0.000 1.274 302 A CA -0.267 51.877 52.037 0.177 0.000 0.920 302 A CB -0.240 18.855 19.000 0.158 0.000 1.033 302 A HN 0.260 nan 8.150 nan 0.000 0.516 303 E N 0.090 120.406 120.200 0.192 0.000 2.313 303 E HA 0.491 4.873 4.350 0.054 0.000 0.276 303 E C -0.696 176.062 176.600 0.263 0.000 1.031 303 E CA -0.148 56.344 56.400 0.152 0.000 0.857 303 E CB 0.709 30.453 29.700 0.072 0.000 1.040 303 E HN 0.536 nan 8.360 nan 0.000 0.408 304 F N 0.000 119.963 119.950 0.022 0.000 2.286 304 F HA 0.000 4.539 4.527 0.021 0.000 0.279 304 F CA 0.000 58.011 58.000 0.018 0.000 1.383 304 F CB 0.000 39.008 39.000 0.014 0.000 1.145 304 F HN 0.000 nan 8.300 nan 0.000 0.574