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_D 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 -0.041 0.000 0.893 3 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 3 R CB 0.000 30.301 30.300 0.002 0.000 0.687 4 Q N 1.140 120.911 119.800 -0.048 0.000 2.353 4 Q HA 0.745 5.085 4.340 -0.001 0.000 0.268 4 Q C -0.234 175.715 176.000 -0.085 0.000 1.045 4 Q CA -0.378 55.379 55.803 -0.078 0.000 0.811 4 Q CB 2.789 31.497 28.738 -0.051 0.000 1.305 4 Q HN 0.104 nan 8.270 nan 0.000 0.447 5 M N -0.667 118.855 119.600 -0.129 0.000 2.843 5 M HA 0.646 5.125 4.480 -0.001 0.000 0.273 5 M C -1.494 174.732 176.300 -0.123 0.000 1.286 5 M CA -1.181 54.057 55.300 -0.104 0.000 0.807 5 M CB 1.523 34.061 32.600 -0.103 0.000 1.684 5 M HN 0.270 nan 8.290 nan 0.000 0.458 6 I N 2.825 123.349 120.570 -0.077 0.000 2.382 6 I HA 0.479 4.648 4.170 -0.001 0.000 0.286 6 I C -1.008 175.087 176.117 -0.038 0.000 1.002 6 I CA -0.638 60.622 61.300 -0.066 0.000 1.135 6 I CB 1.211 39.192 38.000 -0.032 0.000 1.288 6 I HN 0.665 nan 8.210 nan 0.000 0.448 7 L N 6.597 127.785 121.223 -0.059 0.000 2.325 7 L HA 0.894 5.234 4.340 -0.001 0.000 0.279 7 L C -0.174 176.712 176.870 0.027 0.000 1.054 7 L CA 0.045 54.889 54.840 0.007 0.000 0.804 7 L CB 1.481 43.512 42.059 -0.047 0.000 1.200 7 L HN 0.708 nan 8.230 nan 0.000 0.436 8 A N 4.090 126.936 122.820 0.044 0.000 2.423 8 A HA 0.852 5.171 4.320 -0.001 0.000 0.304 8 A C -1.489 176.092 177.584 -0.005 0.000 1.104 8 A CA -0.604 51.437 52.037 0.007 0.000 0.757 8 A CB 1.801 20.776 19.000 -0.041 0.000 1.313 8 A HN 0.535 nan 8.150 nan 0.000 0.423 9 V N 0.395 120.309 119.914 -0.000 0.000 2.540 9 V HA 0.652 4.771 4.120 -0.001 0.000 0.302 9 V C 0.578 176.655 176.094 -0.028 0.000 1.035 9 V CA 0.002 62.304 62.300 0.002 0.000 0.873 9 V CB 2.004 33.882 31.823 0.092 0.000 0.992 9 V HN 1.246 nan 8.190 nan 0.000 0.428 10 G N 3.578 112.325 108.800 -0.087 0.000 3.005 10 G HA2 0.389 4.349 3.960 -0.001 0.000 0.342 10 G HA3 0.389 4.349 3.960 -0.001 0.000 0.342 10 G C -0.304 174.694 174.900 0.164 0.000 1.101 10 G CA -0.298 44.831 45.100 0.047 0.000 1.225 10 G HN 0.656 nan 8.290 nan 0.000 0.462 11 Q N 1.684 121.548 119.800 0.106 0.000 2.352 11 Q HA 0.235 4.574 4.340 -0.001 0.000 0.260 11 Q C -0.349 175.691 176.000 0.067 0.000 0.976 11 Q CA 0.066 55.912 55.803 0.071 0.000 0.881 11 Q CB 0.863 29.633 28.738 0.054 0.000 1.235 11 Q HN 0.533 nan 8.270 nan 0.000 0.419 12 Q N 1.722 121.538 119.800 0.027 0.000 2.309 12 Q HA 0.505 4.844 4.340 -0.001 0.000 0.264 12 Q C -0.149 175.848 176.000 -0.006 0.000 1.008 12 Q CA -0.623 55.191 55.803 0.019 0.000 0.853 12 Q CB 1.998 30.743 28.738 0.011 0.000 1.314 12 Q HN 0.863 nan 8.270 nan 0.000 0.448 13 G N 2.033 110.835 108.800 0.004 0.000 2.508 13 G HA2 0.355 4.315 3.960 -0.001 0.000 0.278 13 G HA3 0.355 4.315 3.960 -0.001 0.000 0.278 13 G C -2.470 172.430 174.900 0.001 0.000 1.389 13 G CA -1.152 43.946 45.100 -0.003 0.000 1.050 13 G HN 0.336 nan 8.290 nan 0.000 0.522 14 P HA 0.152 nan 4.420 nan 0.000 0.267 14 P C -0.538 176.788 177.300 0.044 0.000 1.200 14 P CA 0.428 63.540 63.100 0.020 0.000 0.772 14 P CB 0.607 32.322 31.700 0.025 0.000 0.855 15 I N 1.755 122.367 120.570 0.070 0.000 2.382 15 I HA 0.405 4.575 4.170 -0.001 0.000 0.286 15 I C 0.597 176.798 176.117 0.141 0.000 1.002 15 I CA -0.859 60.500 61.300 0.098 0.000 1.135 15 I CB 1.525 39.593 38.000 0.114 0.000 1.288 15 I HN 0.329 nan 8.210 nan 0.000 0.448 16 A N 5.965 128.865 122.820 0.133 0.000 2.346 16 A HA 0.274 4.594 4.320 -0.001 0.000 0.252 16 A C 1.401 179.119 177.584 0.225 0.000 1.089 16 A CA -0.125 52.011 52.037 0.165 0.000 0.797 16 A CB 0.312 19.385 19.000 0.123 0.000 1.047 16 A HN 0.889 nan 8.150 nan 0.000 0.494 17 R N 0.055 120.713 120.500 0.264 0.000 2.152 17 R HA -0.099 4.240 4.340 -0.001 0.000 0.232 17 R C 1.570 177.988 176.300 0.197 0.000 1.117 17 R CA 1.610 57.888 56.100 0.297 0.000 0.981 17 R CB -0.203 30.231 30.300 0.223 0.000 0.870 17 R HN 0.764 nan 8.270 nan 0.000 0.451 18 A N -0.039 122.858 122.820 0.128 0.000 2.308 18 A HA 0.049 4.369 4.320 -0.001 0.000 0.217 18 A C 0.317 177.942 177.584 0.067 0.000 1.216 18 A CA -0.331 51.752 52.037 0.077 0.000 0.864 18 A CB -0.001 19.031 19.000 0.054 0.000 0.902 18 A HN 0.386 nan 8.150 nan 0.000 0.499 19 E N 0.717 120.973 120.200 0.092 0.000 2.316 19 E HA 0.256 4.605 4.350 -0.001 0.000 0.275 19 E C -0.446 176.192 176.600 0.062 0.000 1.029 19 E CA -0.172 56.269 56.400 0.069 0.000 0.871 19 E CB 0.495 30.240 29.700 0.074 0.000 1.022 19 E HN 0.184 nan 8.360 nan 0.000 0.418 20 T N 3.638 118.212 114.554 0.034 0.000 2.898 20 T HA 0.100 4.449 4.350 -0.001 0.000 0.301 20 T C 1.273 175.981 174.700 0.014 0.000 1.049 20 T CA -0.297 61.813 62.100 0.016 0.000 1.095 20 T CB 0.697 69.567 68.868 0.003 0.000 0.976 20 T HN 0.540 nan 8.240 nan 0.000 0.539 21 R N 1.168 121.670 120.500 0.003 0.000 2.105 21 R HA -0.117 4.222 4.340 -0.001 0.000 0.239 21 R C 2.318 178.607 176.300 -0.018 0.000 1.135 21 R CA 1.442 57.540 56.100 -0.003 0.000 0.967 21 R CB -0.081 30.212 30.300 -0.012 0.000 0.861 21 R HN 0.730 nan 8.270 nan 0.000 0.442 22 E N 0.954 121.142 120.200 -0.020 0.000 2.110 22 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 22 E C 1.904 178.489 176.600 -0.026 0.000 0.988 22 E CA 1.189 57.574 56.400 -0.026 0.000 0.804 22 E CB 0.166 29.853 29.700 -0.022 0.000 0.745 22 E HN 0.394 nan 8.360 nan 0.000 0.458 23 Q N -0.241 119.550 119.800 -0.016 0.000 2.079 23 Q HA -0.118 4.221 4.340 -0.001 0.000 0.200 23 Q C 2.302 178.288 176.000 -0.023 0.000 0.974 23 Q CA 1.403 57.198 55.803 -0.013 0.000 0.840 23 Q CB 0.180 28.919 28.738 0.001 0.000 0.898 23 Q HN 0.203 nan 8.270 nan 0.000 0.430 24 V N 0.151 120.053 119.914 -0.020 0.000 2.427 24 V HA -0.203 3.916 4.120 -0.001 0.000 0.248 24 V C 2.160 178.202 176.094 -0.087 0.000 1.051 24 V CA 1.272 63.550 62.300 -0.037 0.000 1.048 24 V CB -0.327 31.488 31.823 -0.013 0.000 0.666 24 V HN 0.182 nan 8.190 nan 0.000 0.456 25 V N 0.941 120.803 119.914 -0.087 0.000 2.427 25 V HA -0.136 3.984 4.120 -0.001 0.000 0.248 25 V C 2.628 178.652 176.094 -0.117 0.000 1.051 25 V CA 2.035 64.259 62.300 -0.126 0.000 1.048 25 V CB -1.303 30.466 31.823 -0.090 0.000 0.666 25 V HN 0.601 nan 8.190 nan 0.000 0.456 26 G N 0.038 108.793 108.800 -0.075 0.000 2.418 26 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.217 26 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.217 26 G C 1.728 176.589 174.900 -0.066 0.000 1.158 26 G CA 0.758 45.821 45.100 -0.061 0.000 0.771 26 G HN 0.438 nan 8.290 nan 0.000 0.545 27 R N -0.163 120.298 120.500 -0.065 0.000 2.091 27 R HA 0.016 4.356 4.340 -0.001 0.000 0.238 27 R C 2.622 178.863 176.300 -0.098 0.000 1.136 27 R CA 1.069 57.133 56.100 -0.061 0.000 0.959 27 R CB -0.509 29.762 30.300 -0.048 0.000 0.856 27 R HN 0.331 nan 8.270 nan 0.000 0.437 28 L N 0.475 121.582 121.223 -0.193 0.000 2.017 28 L HA -0.206 4.134 4.340 -0.001 0.000 0.208 28 L C 2.390 179.140 176.870 -0.201 0.000 1.073 28 L CA 1.260 55.890 54.840 -0.350 0.000 0.745 28 L CB -0.456 41.216 42.059 -0.645 0.000 0.894 28 L HN 0.202 nan 8.230 nan 0.000 0.432 29 L N -0.479 120.648 121.223 -0.160 0.000 2.079 29 L HA -0.254 4.086 4.340 -0.001 0.000 0.210 29 L C 2.184 179.028 176.870 -0.042 0.000 1.081 29 L CA 1.116 55.897 54.840 -0.098 0.000 0.752 29 L CB -0.590 41.421 42.059 -0.080 0.000 0.896 29 L HN 0.290 nan 8.230 nan 0.000 0.433 30 D N -0.523 119.857 120.400 -0.033 0.000 2.178 30 D HA -0.155 4.485 4.640 -0.001 0.000 0.202 30 D C 2.324 178.634 176.300 0.016 0.000 0.974 30 D CA 1.165 55.160 54.000 -0.008 0.000 0.841 30 D CB -0.014 40.781 40.800 -0.008 0.000 0.953 30 D HN 0.303 nan 8.370 nan 0.000 0.478 31 M N -0.208 119.413 119.600 0.036 0.000 2.200 31 M HA -0.051 4.428 4.480 -0.001 0.000 0.265 31 M C 2.197 178.553 176.300 0.092 0.000 1.066 31 M CA 0.656 56.010 55.300 0.091 0.000 1.127 31 M CB -0.060 32.649 32.600 0.182 0.000 1.379 31 M HN 0.024 nan 8.290 nan 0.000 0.420 32 L N 0.053 121.332 121.223 0.094 0.000 2.042 32 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 32 L C 2.749 179.631 176.870 0.019 0.000 1.076 32 L CA 1.958 56.832 54.840 0.056 0.000 0.749 32 L CB -0.802 41.266 42.059 0.015 0.000 0.893 32 L HN 0.470 nan 8.230 nan 0.000 0.432 33 T N -4.055 110.506 114.554 0.013 0.000 2.942 33 T HA -0.170 4.180 4.350 -0.001 0.000 0.265 33 T C 1.688 176.395 174.700 0.011 0.000 1.062 33 T CA 1.117 63.222 62.100 0.008 0.000 1.139 33 T CB -0.462 68.408 68.868 0.003 0.000 0.883 33 T HN 0.341 nan 8.240 nan 0.000 0.468 34 N N 1.866 120.576 118.700 0.017 0.000 2.142 34 N HA -0.104 4.635 4.740 -0.001 0.000 0.186 34 N C 2.239 177.757 175.510 0.014 0.000 1.023 34 N CA 1.364 54.424 53.050 0.017 0.000 0.852 34 N CB -0.380 38.121 38.487 0.023 0.000 0.998 34 N HN 0.523 nan 8.380 nan 0.000 0.424 35 A N 1.264 124.091 122.820 0.012 0.000 1.865 35 A HA -0.048 4.272 4.320 -0.001 0.000 0.217 35 A C 2.478 180.062 177.584 0.000 0.000 1.191 35 A CA 2.116 54.153 52.037 0.000 0.000 0.623 35 A CB -1.209 17.779 19.000 -0.019 0.000 0.826 35 A HN 0.475 nan 8.150 nan 0.000 0.444 36 A N 0.304 123.125 122.820 0.002 0.000 1.917 36 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 36 A C 2.478 180.065 177.584 0.005 0.000 1.182 36 A CA 2.619 54.658 52.037 0.003 0.000 0.633 36 A CB -1.134 17.869 19.000 0.005 0.000 0.819 36 A HN 1.210 nan 8.150 nan 0.000 0.448 37 S N -0.670 115.034 115.700 0.006 0.000 2.469 37 S HA -0.093 4.376 4.470 -0.001 0.000 0.238 37 S C 1.429 176.033 174.600 0.007 0.000 0.998 37 S CA 1.159 59.364 58.200 0.007 0.000 0.957 37 S CB -0.288 62.917 63.200 0.008 0.000 0.764 37 S HN 0.606 nan 8.310 nan 0.000 0.514 38 R N 0.257 120.761 120.500 0.006 0.000 2.586 38 R HA 0.368 4.707 4.340 -0.001 0.000 0.336 38 R C 1.189 177.491 176.300 0.003 0.000 1.060 38 R CA 0.281 56.385 56.100 0.007 0.000 1.079 38 R CB 0.254 30.559 30.300 0.009 0.000 1.317 38 R HN 0.470 nan 8.270 nan 0.000 0.568 39 G N 0.815 109.617 108.800 0.003 0.000 2.153 39 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.252 39 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.252 39 G C 0.277 175.177 174.900 -0.001 0.000 0.994 39 G CA 0.153 45.254 45.100 0.001 0.000 0.698 39 G HN 0.172 nan 8.290 nan 0.000 0.521 40 V N -0.090 119.824 119.914 -0.001 0.000 2.715 40 V HA 0.240 4.359 4.120 -0.001 0.000 0.299 40 V C 1.323 177.422 176.094 0.008 0.000 1.054 40 V CA 1.063 63.363 62.300 -0.000 0.000 1.077 40 V CB 1.365 33.183 31.823 -0.010 0.000 0.972 40 V HN 0.472 nan 8.190 nan 0.000 0.484 41 N N 2.000 120.716 118.700 0.027 0.000 2.332 41 N HA 0.270 5.010 4.740 -0.001 0.000 0.190 41 N C -0.545 175.035 175.510 0.117 0.000 1.117 41 N CA 0.052 53.134 53.050 0.053 0.000 0.883 41 N CB 0.696 39.212 38.487 0.048 0.000 1.089 41 N HN 0.577 nan 8.380 nan 0.000 0.480 42 F N 0.962 120.882 119.950 -0.050 0.000 2.596 42 F HA 0.540 5.066 4.527 -0.001 0.000 0.311 42 F C -1.937 173.810 175.800 -0.088 0.000 1.116 42 F CA -1.147 56.821 58.000 -0.054 0.000 0.957 42 F CB 1.593 40.556 39.000 -0.061 0.000 1.250 42 F HN -0.273 nan 8.300 nan 0.000 0.444 43 I N 6.336 126.619 120.570 -0.478 0.000 2.533 43 I HA 0.601 4.770 4.170 -0.001 0.000 0.290 43 I C -1.542 174.246 176.117 -0.548 0.000 1.056 43 I CA -0.829 60.220 61.300 -0.418 0.000 1.057 43 I CB 1.735 39.400 38.000 -0.558 0.000 1.240 43 I HN 0.375 nan 8.210 nan 0.000 0.423 44 V N 7.849 127.609 119.914 -0.257 0.000 2.406 44 V HA 0.365 4.484 4.120 -0.001 0.000 0.272 44 V C -0.332 175.602 176.094 -0.266 0.000 1.043 44 V CA -0.116 62.110 62.300 -0.124 0.000 0.915 44 V CB 0.682 32.560 31.823 0.092 0.000 0.988 44 V HN 0.436 nan 8.190 nan 0.000 0.466 45 F N 5.334 125.326 119.950 0.070 0.000 2.497 45 F HA 0.654 5.181 4.527 -0.001 0.000 0.331 45 F C -2.012 173.812 175.800 0.041 0.000 1.060 45 F CA -2.751 55.271 58.000 0.036 0.000 0.989 45 F CB 1.039 40.046 39.000 0.012 0.000 1.245 45 F HN 0.292 nan 8.300 nan 0.000 0.486 46 P HA 0.056 nan 4.420 nan 0.000 0.273 46 P C -0.797 176.575 177.300 0.120 0.000 1.250 46 P CA -0.536 62.621 63.100 0.095 0.000 0.793 46 P CB 0.439 32.147 31.700 0.013 0.000 1.011 47 E N 1.687 121.939 120.200 0.087 0.000 2.392 47 E HA 0.046 4.395 4.350 -0.001 0.000 0.264 47 E C -0.167 176.517 176.600 0.141 0.000 1.024 47 E CA -0.308 56.160 56.400 0.113 0.000 0.903 47 E CB -0.181 29.595 29.700 0.127 0.000 0.963 47 E HN 0.350 nan 8.360 nan 0.000 0.432 48 L N 2.635 123.949 121.223 0.152 0.000 3.795 48 L HA -0.312 4.027 4.340 -0.001 0.000 0.489 48 L C 0.986 177.976 176.870 0.199 0.000 1.259 48 L CA 0.383 55.344 54.840 0.201 0.000 0.765 48 L CB -1.425 40.764 42.059 0.215 0.000 1.519 48 L HN 0.698 nan 8.230 nan 0.000 0.842 49 A N -0.159 122.769 122.820 0.179 0.000 2.168 49 A HA 0.116 4.435 4.320 -0.001 0.000 0.215 49 A C 1.802 179.439 177.584 0.088 0.000 1.152 49 A CA 1.132 53.239 52.037 0.116 0.000 0.716 49 A CB -0.049 19.000 19.000 0.081 0.000 0.794 49 A HN 0.610 nan 8.150 nan 0.000 0.465 50 L N -0.289 121.018 121.223 0.140 0.000 2.529 50 L HA 0.114 4.454 4.340 -0.001 0.000 0.223 50 L C 1.094 178.047 176.870 0.139 0.000 1.113 50 L CA 0.781 55.684 54.840 0.105 0.000 0.861 50 L CB -0.043 42.079 42.059 0.104 0.000 1.012 50 L HN 0.536 nan 8.230 nan 0.000 0.461 51 T N -5.883 108.796 114.554 0.207 0.000 2.838 51 T HA 0.281 4.630 4.350 -0.001 0.000 0.292 51 T C -0.046 174.826 174.700 0.286 0.000 1.113 51 T CA -0.522 61.747 62.100 0.282 0.000 1.008 51 T CB 2.001 71.129 68.868 0.435 0.000 1.259 51 T HN -0.176 nan 8.240 nan 0.000 0.520 52 T N -0.054 114.702 114.554 0.337 0.000 2.680 52 T HA 0.288 4.637 4.350 -0.001 0.000 0.314 52 T C -0.575 174.274 174.700 0.249 0.000 1.045 52 T CA -0.385 61.893 62.100 0.298 0.000 1.025 52 T CB -0.323 68.784 68.868 0.399 0.000 1.000 52 T HN 0.484 nan 8.240 nan 0.000 0.535 53 F N 4.388 124.313 119.950 -0.042 0.000 2.515 53 F HA 0.286 4.813 4.527 -0.001 0.000 0.353 53 F C 0.735 176.294 175.800 -0.401 0.000 1.213 53 F CA -1.729 56.142 58.000 -0.215 0.000 1.194 53 F CB -0.698 38.152 39.000 -0.249 0.000 1.488 53 F HN 0.613 nan 8.300 nan 0.000 0.619 54 F N 3.482 123.081 119.950 -0.585 0.000 2.293 54 F HA 0.143 4.669 4.527 -0.001 0.000 0.300 54 F C -1.251 174.348 175.800 -0.335 0.000 1.086 54 F CA -0.120 57.568 58.000 -0.521 0.000 1.375 54 F CB -2.399 35.916 39.000 -1.142 0.000 1.045 54 F HN 0.183 nan 8.300 nan 0.000 0.516 55 P HA -0.152 nan 4.420 nan 0.000 0.231 55 P C 0.912 178.205 177.300 -0.011 0.000 1.158 55 P CA 1.341 64.279 63.100 -0.270 0.000 0.763 55 P CB -0.355 31.079 31.700 -0.442 0.000 0.805 56 R N -2.239 118.126 120.500 -0.225 0.000 2.280 56 R HA -0.032 4.307 4.340 -0.001 0.000 0.207 56 R C 0.339 176.613 176.300 -0.042 0.000 1.043 56 R CA 0.536 56.567 56.100 -0.115 0.000 1.006 56 R CB -0.324 29.774 30.300 -0.337 0.000 0.885 56 R HN 0.147 nan 8.270 nan 0.000 0.467 57 W N 1.049 122.561 121.300 0.355 0.000 2.639 57 W HA 0.330 4.989 4.660 -0.001 0.000 0.347 57 W C -0.126 176.618 176.519 0.377 0.000 1.067 57 W CA -1.327 56.168 57.345 0.249 0.000 1.218 57 W CB 0.453 29.868 29.460 -0.075 0.000 1.393 57 W HN -0.002 nan 8.180 nan 0.000 0.557 58 H N 2.075 121.436 119.070 0.484 0.000 2.668 58 H HA 0.231 4.786 4.556 -0.001 0.000 0.303 58 H C -1.355 174.142 175.328 0.282 0.000 1.074 58 H CA 0.117 56.446 56.048 0.468 0.000 1.406 58 H CB 0.333 30.366 29.762 0.451 0.000 1.442 58 H HN 0.107 nan 8.280 nan 0.000 0.482 59 F N 2.521 122.442 119.950 -0.048 0.000 2.421 59 F HA 0.105 4.631 4.527 -0.001 0.000 0.337 59 F C 1.624 177.366 175.800 -0.097 0.000 1.105 59 F CA -0.346 57.655 58.000 0.002 0.000 1.049 59 F CB 2.177 41.194 39.000 0.029 0.000 1.139 59 F HN 0.550 nan 8.300 nan 0.000 0.479 60 T N -3.030 111.621 114.554 0.162 0.000 3.038 60 T HA 0.036 4.385 4.350 -0.001 0.000 0.244 60 T C 0.340 175.104 174.700 0.107 0.000 1.016 60 T CA 0.108 62.276 62.100 0.115 0.000 1.098 60 T CB -0.089 68.834 68.868 0.091 0.000 0.954 60 T HN 0.375 nan 8.240 nan 0.000 0.469 61 D N 2.105 122.582 120.400 0.128 0.000 2.393 61 D HA 0.158 4.797 4.640 -0.001 0.000 0.232 61 D C 1.135 177.478 176.300 0.071 0.000 1.192 61 D CA -0.236 53.815 54.000 0.085 0.000 0.882 61 D CB 0.775 41.619 40.800 0.073 0.000 1.038 61 D HN 0.169 nan 8.370 nan 0.000 0.499 62 E N 2.803 123.013 120.200 0.017 0.000 2.068 62 E HA -0.314 4.036 4.350 -0.001 0.000 0.207 62 E C 1.733 178.284 176.600 -0.081 0.000 1.032 62 E CA 1.777 58.151 56.400 -0.043 0.000 0.839 62 E CB -0.212 29.455 29.700 -0.056 0.000 0.758 62 E HN 0.684 nan 8.360 nan 0.000 0.457 63 A N 1.457 124.238 122.820 -0.065 0.000 1.903 63 A HA -0.305 4.014 4.320 -0.001 0.000 0.219 63 A C 2.121 179.646 177.584 -0.098 0.000 1.191 63 A CA 2.167 54.153 52.037 -0.084 0.000 0.638 63 A CB -0.742 18.221 19.000 -0.062 0.000 0.823 63 A HN 0.429 nan 8.150 nan 0.000 0.451 64 E N -0.301 119.875 120.200 -0.040 0.000 2.097 64 E HA -0.229 4.120 4.350 -0.001 0.000 0.196 64 E C 2.000 178.568 176.600 -0.053 0.000 1.000 64 E CA 1.482 57.886 56.400 0.006 0.000 0.804 64 E CB -0.248 29.561 29.700 0.181 0.000 0.740 64 E HN 0.676 nan 8.360 nan 0.000 0.454 65 L N 0.583 121.718 121.223 -0.147 0.000 2.072 65 L HA -0.151 4.189 4.340 -0.001 0.000 0.205 65 L C 1.610 178.346 176.870 -0.223 0.000 1.079 65 L CA 1.826 56.380 54.840 -0.476 0.000 0.752 65 L CB -0.224 41.475 42.059 -0.601 0.000 0.906 65 L HN 0.048 nan 8.230 nan 0.000 0.436 66 D N 0.087 120.360 120.400 -0.211 0.000 2.178 66 D HA -0.162 4.478 4.640 -0.001 0.000 0.201 66 D C 2.477 178.717 176.300 -0.100 0.000 0.980 66 D CA 1.479 55.371 54.000 -0.179 0.000 0.842 66 D CB -0.045 40.635 40.800 -0.201 0.000 0.948 66 D HN 0.521 nan 8.370 nan 0.000 0.472 67 S N -0.390 115.164 115.700 -0.244 0.000 2.442 67 S HA -0.146 4.323 4.470 -0.001 0.000 0.236 67 S C 1.777 176.133 174.600 -0.406 0.000 1.007 67 S CA 0.436 58.441 58.200 -0.325 0.000 0.965 67 S CB -0.868 62.068 63.200 -0.440 0.000 0.773 67 S HN 0.239 nan 8.310 nan 0.000 0.504 68 F N 0.590 120.363 119.950 -0.294 0.000 2.748 68 F HA 0.269 4.795 4.527 -0.001 0.000 0.299 68 F C 0.464 176.023 175.800 -0.402 0.000 1.154 68 F CA -0.198 57.492 58.000 -0.517 0.000 1.446 68 F CB -0.221 37.916 39.000 -1.438 0.000 1.112 68 F HN 0.149 nan 8.300 nan 0.000 0.584 69 Y N 0.248 120.484 120.300 -0.107 0.000 2.419 69 Y HA 0.377 4.927 4.550 -0.001 0.000 0.328 69 Y C 0.430 176.364 175.900 0.057 0.000 1.162 69 Y CA -1.708 56.411 58.100 0.031 0.000 1.174 69 Y CB 0.563 39.024 38.460 0.003 0.000 1.228 69 Y HN -0.222 nan 8.280 nan 0.000 0.473 70 E N 0.290 120.669 120.200 0.299 0.000 2.266 70 E HA 0.238 4.587 4.350 -0.001 0.000 0.277 70 E C 0.357 177.069 176.600 0.187 0.000 1.018 70 E CA -0.076 56.436 56.400 0.186 0.000 0.840 70 E CB 1.354 31.142 29.700 0.148 0.000 1.082 70 E HN 0.776 nan 8.360 nan 0.000 0.395 71 T N -1.556 113.050 114.554 0.088 0.000 2.971 71 T HA 0.238 4.587 4.350 -0.001 0.000 0.252 71 T C 0.349 175.077 174.700 0.047 0.000 1.022 71 T CA -0.095 62.048 62.100 0.071 0.000 0.980 71 T CB 0.572 69.454 68.868 0.025 0.000 1.044 71 T HN 0.283 nan 8.240 nan 0.000 0.501 72 E N 0.479 120.684 120.200 0.008 0.000 2.343 72 E HA 0.658 5.007 4.350 -0.001 0.000 0.270 72 E C -1.715 174.825 176.600 -0.101 0.000 0.895 72 E CA -1.028 55.351 56.400 -0.035 0.000 0.767 72 E CB 2.239 31.899 29.700 -0.066 0.000 1.248 72 E HN 0.047 nan 8.360 nan 0.000 0.440 73 M N 3.165 122.686 119.600 -0.132 0.000 2.149 73 M HA 0.376 4.855 4.480 -0.001 0.000 0.273 73 M C -2.877 173.210 176.300 -0.355 0.000 0.972 73 M CA -2.317 52.832 55.300 -0.252 0.000 0.984 73 M CB 1.309 33.789 32.600 -0.199 0.000 1.699 73 M HN 0.245 nan 8.290 nan 0.000 0.462 74 P HA 0.674 nan 4.420 nan 0.000 0.283 74 P C -0.187 176.952 177.300 -0.268 0.000 1.271 74 P CA -0.378 62.443 63.100 -0.465 0.000 0.841 74 P CB 1.140 32.452 31.700 -0.647 0.000 1.122 75 G N 0.341 109.031 108.800 -0.183 0.000 2.557 75 G HA2 0.352 4.311 3.960 -0.001 0.000 0.292 75 G HA3 0.352 4.311 3.960 -0.001 0.000 0.292 75 G C -1.818 173.019 174.900 -0.105 0.000 1.237 75 G CA -1.342 43.684 45.100 -0.122 0.000 0.978 75 G HN 0.232 nan 8.290 nan 0.000 0.498 76 P HA -0.116 nan 4.420 nan 0.000 0.216 76 P C 1.909 179.179 177.300 -0.050 0.000 1.150 76 P CA 0.766 63.830 63.100 -0.060 0.000 0.843 76 P CB 0.107 31.779 31.700 -0.048 0.000 0.787 77 V N -1.265 118.620 119.914 -0.048 0.000 2.719 77 V HA -0.097 4.023 4.120 -0.001 0.000 0.252 77 V C 2.158 178.232 176.094 -0.033 0.000 1.065 77 V CA 1.396 63.672 62.300 -0.039 0.000 1.086 77 V CB -0.716 31.084 31.823 -0.039 0.000 0.700 77 V HN -0.021 nan 8.190 nan 0.000 0.467 78 V N -0.577 119.316 119.914 -0.035 0.000 3.590 78 V HA 0.051 4.171 4.120 -0.001 0.000 0.265 78 V C 2.369 178.502 176.094 0.065 0.000 1.239 78 V CA 0.734 63.036 62.300 0.005 0.000 1.117 78 V CB -0.373 31.446 31.823 -0.007 0.000 0.818 78 V HN 0.413 nan 8.190 nan 0.000 0.451 79 R N 1.065 121.556 120.500 -0.015 0.000 2.096 79 R HA -0.175 4.164 4.340 -0.001 0.000 0.240 79 R C -0.276 176.080 176.300 0.093 0.000 1.139 79 R CA 2.143 58.245 56.100 0.003 0.000 0.952 79 R CB -1.169 29.105 30.300 -0.043 0.000 0.854 79 R HN 0.417 nan 8.270 nan 0.000 0.436 80 P HA -0.167 nan 4.420 nan 0.000 0.218 80 P C 1.152 178.469 177.300 0.029 0.000 1.148 80 P CA 0.881 63.999 63.100 0.031 0.000 0.822 80 P CB -0.049 31.649 31.700 -0.003 0.000 0.784 81 L N -1.633 119.601 121.223 0.018 0.000 2.012 81 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 81 L C 2.098 178.930 176.870 -0.063 0.000 1.073 81 L CA 1.975 56.747 54.840 -0.112 0.000 0.748 81 L CB -1.239 40.681 42.059 -0.232 0.000 0.891 81 L HN -0.157 nan 8.230 nan 0.000 0.431 82 F N 0.153 120.097 119.950 -0.011 0.000 2.146 82 F HA -0.154 4.373 4.527 -0.001 0.000 0.298 82 F C 2.527 178.383 175.800 0.094 0.000 1.096 82 F CA 1.627 59.714 58.000 0.144 0.000 1.275 82 F CB -0.609 38.480 39.000 0.149 0.000 1.008 82 F HN 0.180 nan 8.300 nan 0.000 0.480 83 E N -0.547 119.787 120.200 0.224 0.000 2.072 83 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 83 E C 2.137 178.783 176.600 0.077 0.000 0.985 83 E CA 1.798 58.272 56.400 0.123 0.000 0.801 83 E CB -0.218 29.529 29.700 0.078 0.000 0.750 83 E HN 0.298 nan 8.360 nan 0.000 0.452 84 T N 0.699 115.281 114.554 0.047 0.000 2.777 84 T HA -0.104 4.245 4.350 -0.001 0.000 0.266 84 T C 1.963 176.676 174.700 0.020 0.000 1.040 84 T CA 1.052 63.162 62.100 0.016 0.000 1.141 84 T CB -0.201 68.657 68.868 -0.016 0.000 0.868 84 T HN 0.221 nan 8.240 nan 0.000 0.444 85 A N 1.705 124.537 122.820 0.019 0.000 1.883 85 A HA 0.101 4.420 4.320 -0.001 0.000 0.217 85 A C 2.652 180.283 177.584 0.078 0.000 1.186 85 A CA 1.918 53.985 52.037 0.050 0.000 0.624 85 A CB -1.189 17.885 19.000 0.122 0.000 0.822 85 A HN 0.507 nan 8.150 nan 0.000 0.444 86 A N -0.602 122.278 122.820 0.101 0.000 1.972 86 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 86 A C 1.888 179.505 177.584 0.054 0.000 1.169 86 A CA 1.730 53.815 52.037 0.080 0.000 0.635 86 A CB -0.463 18.594 19.000 0.095 0.000 0.810 86 A HN 0.644 nan 8.150 nan 0.000 0.446 87 E N -0.285 119.943 120.200 0.047 0.000 2.072 87 E HA -0.093 4.256 4.350 -0.001 0.000 0.191 87 E C 1.766 178.382 176.600 0.026 0.000 0.985 87 E CA 1.106 57.525 56.400 0.032 0.000 0.801 87 E CB -0.195 29.521 29.700 0.027 0.000 0.750 87 E HN 0.628 nan 8.360 nan 0.000 0.452 88 L N -0.685 120.553 121.223 0.024 0.000 2.395 88 L HA 0.080 4.419 4.340 -0.001 0.000 0.218 88 L C 1.134 178.016 176.870 0.021 0.000 1.130 88 L CA 0.395 55.246 54.840 0.018 0.000 0.826 88 L CB -0.181 41.886 42.059 0.013 0.000 0.941 88 L HN 0.301 nan 8.230 nan 0.000 0.451 89 G N 1.535 110.352 108.800 0.029 0.000 2.289 89 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.280 89 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.280 89 G C -0.270 174.647 174.900 0.029 0.000 1.089 89 G CA -0.098 45.020 45.100 0.030 0.000 0.939 89 G HN 0.280 nan 8.290 nan 0.000 0.499 90 I N 0.347 120.934 120.570 0.029 0.000 2.509 90 I HA 0.619 4.788 4.170 -0.001 0.000 0.293 90 I C 1.045 177.163 176.117 0.002 0.000 1.020 90 I CA -0.639 60.669 61.300 0.012 0.000 1.088 90 I CB 2.035 40.031 38.000 -0.007 0.000 1.267 90 I HN 0.228 nan 8.210 nan 0.000 0.430 91 G N 4.608 113.366 108.800 -0.069 0.000 2.507 91 G HA2 0.615 4.575 3.960 -0.001 0.000 0.271 91 G HA3 0.615 4.575 3.960 -0.001 0.000 0.271 91 G C -0.993 173.442 174.900 -0.774 0.000 1.189 91 G CA -0.123 44.825 45.100 -0.254 0.000 0.859 91 G HN 0.569 nan 8.290 nan 0.000 0.542 92 F N -0.974 118.411 119.950 -0.942 0.000 2.686 92 F HA 0.595 5.121 4.527 -0.001 0.000 0.311 92 F C -1.057 174.419 175.800 -0.540 0.000 1.128 92 F CA -1.810 55.565 58.000 -1.040 0.000 0.946 92 F CB 1.783 40.516 39.000 -0.444 0.000 1.336 92 F HN 0.408 nan 8.300 nan 0.000 0.457 93 N N 2.086 120.740 118.700 -0.077 0.000 2.417 93 N HA 0.523 5.263 4.740 -0.001 0.000 0.274 93 N C -2.093 173.641 175.510 0.373 0.000 0.987 93 N CA -0.356 52.808 53.050 0.190 0.000 0.912 93 N CB 1.690 40.333 38.487 0.259 0.000 1.177 93 N HN 0.895 nan 8.380 nan 0.000 0.490 94 L N 2.632 124.097 121.223 0.402 0.000 2.365 94 L HA 0.822 5.161 4.340 -0.001 0.000 0.273 94 L C 0.038 177.140 176.870 0.387 0.000 1.000 94 L CA -0.526 54.593 54.840 0.465 0.000 0.819 94 L CB 1.806 44.184 42.059 0.532 0.000 1.284 94 L HN 0.568 nan 8.230 nan 0.000 0.418 95 G N 3.400 112.394 108.800 0.323 0.000 2.371 95 G HA2 0.597 4.556 3.960 -0.001 0.000 0.326 95 G HA3 0.597 4.556 3.960 -0.001 0.000 0.326 95 G C -1.747 173.364 174.900 0.351 0.000 1.127 95 G CA -0.195 45.049 45.100 0.240 0.000 0.885 95 G HN 0.917 nan 8.290 nan 0.000 0.477 96 Y N -1.392 118.988 120.300 0.133 0.000 2.702 96 Y HA 0.693 5.242 4.550 -0.001 0.000 0.336 96 Y C -0.314 175.681 175.900 0.158 0.000 1.203 96 Y CA -1.721 56.466 58.100 0.144 0.000 1.072 96 Y CB 0.683 39.231 38.460 0.147 0.000 1.327 96 Y HN 0.884 nan 8.280 nan 0.000 0.456 97 A N 1.745 124.734 122.820 0.282 0.000 2.362 97 A HA 0.486 4.805 4.320 -0.001 0.000 0.276 97 A C -0.336 177.494 177.584 0.409 0.000 1.153 97 A CA -0.268 51.908 52.037 0.233 0.000 0.813 97 A CB 0.388 19.359 19.000 -0.049 0.000 1.081 97 A HN 0.713 nan 8.150 nan 0.000 0.507 98 E N 1.905 122.376 120.200 0.452 0.000 2.187 98 E HA 0.520 4.870 4.350 -0.001 0.000 0.268 98 E C -1.828 175.069 176.600 0.496 0.000 0.896 98 E CA -0.712 55.980 56.400 0.487 0.000 0.766 98 E CB 1.344 31.254 29.700 0.350 0.000 1.142 98 E HN 0.558 nan 8.360 nan 0.000 0.408 99 L N 5.683 127.108 121.223 0.337 0.000 2.319 99 L HA 0.505 4.844 4.340 -0.001 0.000 0.281 99 L C -1.762 175.162 176.870 0.090 0.000 1.005 99 L CA -0.702 54.198 54.840 0.100 0.000 0.828 99 L CB 1.596 43.636 42.059 -0.031 0.000 1.227 99 L HN 0.344 nan 8.230 nan 0.000 0.415 100 V N 6.487 126.440 119.914 0.065 0.000 2.531 100 V HA 0.564 4.683 4.120 -0.001 0.000 0.301 100 V C -0.944 175.155 176.094 0.009 0.000 1.034 100 V CA -0.489 61.858 62.300 0.078 0.000 0.865 100 V CB 2.249 34.174 31.823 0.170 0.000 0.995 100 V HN 0.538 nan 8.190 nan 0.000 0.424 101 V N 7.806 127.720 119.914 -0.000 0.000 2.385 101 V HA 0.489 4.609 4.120 -0.001 0.000 0.269 101 V C -0.055 176.039 176.094 -0.001 0.000 1.043 101 V CA -0.228 62.060 62.300 -0.020 0.000 0.906 101 V CB 1.027 32.833 31.823 -0.028 0.000 0.995 101 V HN 1.001 nan 8.190 nan 0.000 0.467 102 E N 3.560 123.760 120.200 -0.000 0.000 2.278 102 E HA 0.611 4.961 4.350 -0.001 0.000 0.272 102 E C 0.363 176.963 176.600 0.001 0.000 0.890 102 E CA -0.695 55.711 56.400 0.010 0.000 0.770 102 E CB 1.778 31.497 29.700 0.031 0.000 1.212 102 E HN 0.792 nan 8.360 nan 0.000 0.415 103 G N 2.155 110.955 108.800 -0.001 0.000 2.295 103 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.287 103 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.287 103 G C 0.974 175.868 174.900 -0.011 0.000 1.055 103 G CA 0.444 45.542 45.100 -0.004 0.000 0.922 103 G HN 1.750 nan 8.290 nan 0.000 0.503 104 G N -3.303 105.487 108.800 -0.016 0.000 2.148 104 G HA2 0.030 3.990 3.960 -0.001 0.000 0.254 104 G HA3 0.030 3.990 3.960 -0.001 0.000 0.254 104 G C 0.274 175.156 174.900 -0.030 0.000 0.981 104 G CA 0.616 45.703 45.100 -0.022 0.000 0.670 104 G HN 1.768 nan 8.290 nan 0.000 0.528 105 V N 0.040 119.934 119.914 -0.034 0.000 2.588 105 V HA 0.482 4.602 4.120 -0.001 0.000 0.304 105 V C 0.275 176.327 176.094 -0.069 0.000 1.042 105 V CA -1.190 61.081 62.300 -0.050 0.000 0.877 105 V CB 2.025 33.819 31.823 -0.047 0.000 0.996 105 V HN 0.208 nan 8.190 nan 0.000 0.425 106 K N 4.282 124.625 120.400 -0.095 0.000 2.263 106 K HA 0.434 4.753 4.320 -0.001 0.000 0.282 106 K C -0.234 176.260 176.600 -0.177 0.000 1.089 106 K CA -0.371 55.839 56.287 -0.128 0.000 0.907 106 K CB 0.634 33.045 32.500 -0.149 0.000 1.148 106 K HN 0.546 nan 8.250 nan 0.000 0.470 107 R N 2.712 123.102 120.500 -0.184 0.000 2.297 107 R HA 0.274 4.613 4.340 -0.001 0.000 0.308 107 R C -0.114 175.934 176.300 -0.420 0.000 1.029 107 R CA -0.421 55.473 56.100 -0.343 0.000 0.929 107 R CB 1.230 31.334 30.300 -0.327 0.000 1.046 107 R HN 0.295 nan 8.270 nan 0.000 0.461 108 R N 3.048 123.264 120.500 -0.474 0.000 2.343 108 R HA 0.378 4.717 4.340 -0.001 0.000 0.320 108 R C -1.088 175.141 176.300 -0.118 0.000 0.956 108 R CA -0.443 55.542 56.100 -0.192 0.000 0.836 108 R CB 1.055 31.278 30.300 -0.129 0.000 1.151 108 R HN 0.350 nan 8.270 nan 0.000 0.450 109 F N 0.731 120.927 119.950 0.410 0.000 2.563 109 F HA 0.281 4.807 4.527 -0.001 0.000 0.316 109 F C 0.428 176.325 175.800 0.162 0.000 1.076 109 F CA -1.137 57.012 58.000 0.248 0.000 0.921 109 F CB 1.563 40.574 39.000 0.018 0.000 1.209 109 F HN 0.298 nan 8.300 nan 0.000 0.462 110 N N 1.610 120.258 118.700 -0.087 0.000 2.500 110 N HA 0.289 5.029 4.740 -0.001 0.000 0.236 110 N C -1.125 174.205 175.510 -0.300 0.000 1.022 110 N CA 0.170 52.888 53.050 -0.552 0.000 0.935 110 N CB 0.693 38.538 38.487 -1.071 0.000 1.147 110 N HN 0.618 nan 8.380 nan 0.000 0.512 111 T N 0.976 115.340 114.554 -0.316 0.000 2.942 111 T HA 0.646 4.995 4.350 -0.001 0.000 0.289 111 T C -0.444 174.079 174.700 -0.295 0.000 1.044 111 T CA -0.658 61.220 62.100 -0.370 0.000 1.023 111 T CB 1.245 69.779 68.868 -0.555 0.000 1.123 111 T HN 0.533 nan 8.240 nan 0.000 0.512 112 S N 0.671 116.310 115.700 -0.101 0.000 2.564 112 S HA 0.816 5.285 4.470 -0.001 0.000 0.274 112 S C -0.921 173.756 174.600 0.128 0.000 1.124 112 S CA -1.040 57.196 58.200 0.060 0.000 0.869 112 S CB 0.906 64.173 63.200 0.111 0.000 1.105 112 S HN 0.823 nan 8.310 nan 0.000 0.472 113 I N -0.601 120.092 120.570 0.205 0.000 2.646 113 I HA 0.650 4.819 4.170 -0.001 0.000 0.299 113 I C -1.210 174.934 176.117 0.046 0.000 1.036 113 I CA -1.505 59.874 61.300 0.133 0.000 1.074 113 I CB 1.512 39.641 38.000 0.215 0.000 1.258 113 I HN 0.562 nan 8.210 nan 0.000 0.430 114 L N 5.075 126.280 121.223 -0.031 0.000 2.289 114 L HA 0.591 4.931 4.340 -0.001 0.000 0.285 114 L C -0.621 176.136 176.870 -0.188 0.000 1.049 114 L CA -0.928 53.890 54.840 -0.038 0.000 0.804 114 L CB 1.633 43.707 42.059 0.026 0.000 1.195 114 L HN 0.404 nan 8.230 nan 0.000 0.428 115 V N 1.726 121.400 119.914 -0.399 0.000 2.407 115 V HA 0.209 4.329 4.120 -0.001 0.000 0.291 115 V C -0.304 175.612 176.094 -0.297 0.000 1.018 115 V CA -0.964 61.038 62.300 -0.497 0.000 0.842 115 V CB 1.553 32.658 31.823 -1.196 0.000 0.996 115 V HN 0.810 nan 8.190 nan 0.000 0.426 116 D N 4.053 124.391 120.400 -0.104 0.000 2.393 116 D HA 0.077 4.716 4.640 -0.001 0.000 0.246 116 D C 1.162 177.454 176.300 -0.014 0.000 1.275 116 D CA -0.533 53.466 54.000 -0.002 0.000 0.979 116 D CB 0.760 41.573 40.800 0.022 0.000 1.101 116 D HN 0.579 nan 8.370 nan 0.000 0.505 117 K N -1.002 119.418 120.400 0.033 0.000 2.360 117 K HA -0.131 4.188 4.320 -0.001 0.000 0.201 117 K C 1.463 178.083 176.600 0.033 0.000 1.046 117 K CA 1.357 57.664 56.287 0.034 0.000 0.945 117 K CB -0.327 32.200 32.500 0.045 0.000 0.750 117 K HN 0.337 nan 8.250 nan 0.000 0.464 118 S N -0.524 115.194 115.700 0.030 0.000 2.548 118 S HA 0.229 4.698 4.470 -0.001 0.000 0.215 118 S C 1.420 176.050 174.600 0.050 0.000 0.976 118 S CA 0.035 58.257 58.200 0.036 0.000 0.908 118 S CB 0.143 63.361 63.200 0.030 0.000 0.781 118 S HN 0.627 nan 8.310 nan 0.000 0.519 119 G N 1.059 109.887 108.800 0.047 0.000 2.159 119 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.227 119 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.227 119 G C -0.111 174.852 174.900 0.105 0.000 0.986 119 G CA 0.013 45.170 45.100 0.094 0.000 0.651 119 G HN 0.652 nan 8.290 nan 0.000 0.523 120 K N 1.026 121.452 120.400 0.045 0.000 2.349 120 K HA 0.471 4.790 4.320 -0.001 0.000 0.288 120 K C 0.875 177.477 176.600 0.003 0.000 1.058 120 K CA -0.700 55.607 56.287 0.033 0.000 0.953 120 K CB 0.073 32.580 32.500 0.011 0.000 0.997 120 K HN 0.264 nan 8.250 nan 0.000 0.477 121 I N 5.691 126.283 120.570 0.038 0.000 2.576 121 I HA -0.109 4.060 4.170 -0.001 0.000 0.288 121 I C 1.045 177.120 176.117 -0.071 0.000 1.126 121 I CA -0.139 61.164 61.300 0.005 0.000 1.362 121 I CB 0.599 38.638 38.000 0.066 0.000 1.419 121 I HN 0.520 nan 8.210 nan 0.000 0.533 122 V N 5.778 125.611 119.914 -0.135 0.000 3.354 122 V HA 0.279 4.398 4.120 -0.001 0.000 0.258 122 V C 0.975 176.796 176.094 -0.456 0.000 1.159 122 V CA 0.848 63.034 62.300 -0.190 0.000 1.125 122 V CB 0.098 31.845 31.823 -0.127 0.000 0.774 122 V HN 0.954 nan 8.190 nan 0.000 0.464 123 G N -0.450 108.013 108.800 -0.560 0.000 2.519 123 G HA2 0.471 4.430 3.960 -0.001 0.000 0.292 123 G HA3 0.471 4.430 3.960 -0.001 0.000 0.292 123 G C -1.639 172.959 174.900 -0.503 0.000 1.507 123 G CA -0.592 43.823 45.100 -1.142 0.000 0.806 123 G HN 0.001 nan 8.290 nan 0.000 0.523 124 K N -0.667 119.611 120.400 -0.203 0.000 2.395 124 K HA 0.775 5.094 4.320 -0.001 0.000 0.247 124 K C -1.901 174.831 176.600 0.220 0.000 0.973 124 K CA -1.061 55.247 56.287 0.035 0.000 0.828 124 K CB 2.459 34.957 32.500 -0.004 0.000 1.272 124 K HN 0.649 nan 8.250 nan 0.000 0.439 125 Y N 1.160 121.461 120.300 0.001 0.000 2.513 125 Y HA 0.466 5.015 4.550 -0.001 0.000 0.340 125 Y C -1.679 174.144 175.900 -0.128 0.000 1.055 125 Y CA -0.788 57.293 58.100 -0.032 0.000 1.020 125 Y CB 1.689 40.170 38.460 0.034 0.000 1.301 125 Y HN 0.560 nan 8.280 nan 0.000 0.453 126 R N 4.050 123.868 120.500 -1.136 0.000 2.534 126 R HA 0.352 4.692 4.340 -0.001 0.000 0.301 126 R C -1.107 174.475 176.300 -1.196 0.000 0.961 126 R CA -1.280 54.273 56.100 -0.912 0.000 0.871 126 R CB 1.988 31.816 30.300 -0.787 0.000 1.170 126 R HN 0.649 nan 8.270 nan 0.000 0.446 127 K N 2.898 122.903 120.400 -0.658 0.000 2.491 127 K HA -0.056 4.263 4.320 -0.001 0.000 0.279 127 K C 0.469 176.930 176.600 -0.232 0.000 1.026 127 K CA 0.376 56.487 56.287 -0.293 0.000 1.070 127 K CB 0.439 32.881 32.500 -0.097 0.000 0.887 127 K HN 0.592 nan 8.250 nan 0.000 0.481 128 I N 2.971 123.476 120.570 -0.110 0.000 2.628 128 I HA -0.080 4.090 4.170 -0.001 0.000 0.255 128 I C 0.136 176.090 176.117 -0.272 0.000 1.119 128 I CA 0.200 61.336 61.300 -0.273 0.000 1.448 128 I CB 0.045 37.756 38.000 -0.482 0.000 1.133 128 I HN 0.620 nan 8.210 nan 0.000 0.438 129 H N 1.945 121.025 119.070 0.017 0.000 2.641 129 H HA 0.471 5.026 4.556 -0.001 0.000 0.295 129 H C -0.755 174.599 175.328 0.043 0.000 1.070 129 H CA -0.294 55.714 56.048 -0.067 0.000 1.257 129 H CB 0.501 30.125 29.762 -0.229 0.000 1.393 129 H HN 0.034 nan 8.280 nan 0.000 0.464 130 L N 6.084 127.373 121.223 0.110 0.000 2.264 130 L HA 0.392 4.731 4.340 -0.001 0.000 0.289 130 L C -1.997 174.926 176.870 0.089 0.000 1.044 130 L CA -2.067 52.830 54.840 0.095 0.000 0.807 130 L CB 1.119 43.215 42.059 0.062 0.000 1.192 130 L HN 0.469 nan 8.230 nan 0.000 0.425 131 P HA 0.453 nan 4.420 nan 0.000 0.277 131 P C 0.232 177.398 177.300 -0.224 0.000 1.271 131 P CA 0.168 63.284 63.100 0.026 0.000 0.795 131 P CB 1.381 33.161 31.700 0.133 0.000 1.101 132 G N -0.142 108.580 108.800 -0.130 0.000 2.512 132 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.210 132 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.210 132 G C -0.965 173.974 174.900 0.065 0.000 1.295 132 G CA 0.056 45.086 45.100 -0.118 0.000 0.934 132 G HN 1.093 nan 8.290 nan 0.000 0.554 133 H N -1.529 117.504 119.070 -0.062 0.000 2.855 133 H HA 0.859 5.414 4.556 -0.001 0.000 0.363 133 H C 0.904 176.202 175.328 -0.051 0.000 1.185 133 H CA -0.372 55.652 56.048 -0.039 0.000 1.174 133 H CB 2.160 31.898 29.762 -0.040 0.000 1.857 133 H HN 0.642 nan 8.280 nan 0.000 0.565 134 K N -0.429 119.956 120.400 -0.024 0.000 2.335 134 K HA 0.108 4.427 4.320 -0.001 0.000 0.195 134 K C -0.530 176.057 176.600 -0.021 0.000 1.058 134 K CA 0.315 56.558 56.287 -0.074 0.000 0.988 134 K CB 0.518 33.007 32.500 -0.019 0.000 0.880 134 K HN 0.742 nan 8.250 nan 0.000 0.513 135 E N -0.380 119.876 120.200 0.094 0.000 2.221 135 E HA 0.095 4.445 4.350 -0.001 0.000 0.268 135 E C -1.427 175.337 176.600 0.273 0.000 0.933 135 E CA -1.025 55.469 56.400 0.157 0.000 0.809 135 E CB 1.073 30.843 29.700 0.117 0.000 1.190 135 E HN 0.025 nan 8.360 nan 0.000 0.406 136 Y N 1.694 122.050 120.300 0.093 0.000 2.881 136 Y HA -0.115 4.434 4.550 -0.001 0.000 0.335 136 Y C -0.297 175.606 175.900 0.006 0.000 1.263 136 Y CA 0.923 59.049 58.100 0.044 0.000 1.572 136 Y CB 0.369 38.640 38.460 -0.315 0.000 1.237 136 Y HN 0.445 nan 8.280 nan 0.000 0.568 137 E N 4.764 124.689 120.200 -0.458 0.000 2.218 137 E HA 0.432 4.781 4.350 -0.001 0.000 0.263 137 E C 0.189 176.389 176.600 -0.667 0.000 0.879 137 E CA -0.152 55.934 56.400 -0.523 0.000 0.762 137 E CB 1.618 30.860 29.700 -0.763 0.000 1.166 137 E HN 0.832 nan 8.360 nan 0.000 0.415 138 A N 3.119 125.713 122.820 -0.376 0.000 1.940 138 A HA -0.232 4.087 4.320 -0.001 0.000 0.219 138 A C 1.718 179.248 177.584 -0.090 0.000 1.176 138 A CA 1.519 53.460 52.037 -0.160 0.000 0.631 138 A CB -0.669 18.336 19.000 0.007 0.000 0.814 138 A HN 0.771 nan 8.150 nan 0.000 0.446 139 Y N 0.164 120.406 120.300 -0.096 0.000 2.632 139 Y HA 0.288 4.838 4.550 -0.001 0.000 0.301 139 Y C 0.413 176.278 175.900 -0.058 0.000 1.172 139 Y CA -0.556 57.509 58.100 -0.059 0.000 1.328 139 Y CB -0.771 37.665 38.460 -0.040 0.000 1.016 139 Y HN 0.206 nan 8.280 nan 0.000 0.529 140 R N 1.745 122.262 120.500 0.028 0.000 2.393 140 R HA 0.288 4.627 4.340 -0.001 0.000 0.310 140 R C -1.892 174.422 176.300 0.024 0.000 0.968 140 R CA -2.024 54.143 56.100 0.113 0.000 0.867 140 R CB 0.741 31.052 30.300 0.018 0.000 1.124 140 R HN -0.039 nan 8.270 nan 0.000 0.450 141 P HA -0.104 nan 4.420 nan 0.000 0.222 141 P C -0.519 176.436 177.300 -0.575 0.000 1.147 141 P CA 1.234 64.212 63.100 -0.204 0.000 0.790 141 P CB 0.281 31.904 31.700 -0.129 0.000 0.780 142 F N -0.538 119.482 119.950 0.117 0.000 2.573 142 F HA 0.274 4.800 4.527 -0.001 0.000 0.316 142 F C 0.645 176.509 175.800 0.108 0.000 1.148 142 F CA -1.122 56.930 58.000 0.087 0.000 0.940 142 F CB 1.472 40.492 39.000 0.032 0.000 1.214 142 F HN -0.363 nan 8.300 nan 0.000 0.448 143 Q N 1.641 121.606 119.800 0.275 0.000 2.500 143 Q HA 0.127 4.466 4.340 -0.001 0.000 0.215 143 Q C -0.528 175.712 176.000 0.400 0.000 1.062 143 Q CA -0.024 55.976 55.803 0.329 0.000 0.996 143 Q CB 0.725 29.636 28.738 0.289 0.000 1.239 143 Q HN 0.794 nan 8.270 nan 0.000 0.578 144 H N 0.428 119.681 119.070 0.305 0.000 2.488 144 H HA 0.292 4.847 4.556 -0.001 0.000 0.237 144 H C -0.386 174.802 175.328 -0.232 0.000 1.395 144 H CA -0.158 55.976 56.048 0.143 0.000 1.491 144 H CB -0.195 29.715 29.762 0.246 0.000 1.567 144 H HN 0.337 nan 8.280 nan 0.000 0.508 145 L N 3.050 124.176 121.223 -0.161 0.000 2.888 145 L HA 0.137 4.476 4.340 -0.001 0.000 0.237 145 L C 1.495 178.162 176.870 -0.339 0.000 1.288 145 L CA 0.087 54.649 54.840 -0.464 0.000 1.110 145 L CB 0.001 41.700 42.059 -0.599 0.000 1.441 145 L HN 0.593 nan 8.230 nan 0.000 0.474 146 E N 0.615 120.738 120.200 -0.128 0.000 2.077 146 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 146 E C 1.622 178.271 176.600 0.082 0.000 0.989 146 E CA 1.161 57.643 56.400 0.138 0.000 0.800 146 E CB 0.103 29.913 29.700 0.183 0.000 0.746 146 E HN 0.475 nan 8.360 nan 0.000 0.452 147 K N 0.405 120.767 120.400 -0.064 0.000 2.360 147 K HA -0.129 4.190 4.320 -0.001 0.000 0.201 147 K C 2.135 178.680 176.600 -0.091 0.000 1.046 147 K CA 0.656 56.917 56.287 -0.043 0.000 0.945 147 K CB -0.009 32.460 32.500 -0.052 0.000 0.750 147 K HN -0.021 nan 8.250 nan 0.000 0.464 148 R N -0.320 120.047 120.500 -0.221 0.000 2.140 148 R HA -0.030 4.309 4.340 -0.001 0.000 0.213 148 R C 1.094 177.278 176.300 -0.194 0.000 1.059 148 R CA 0.805 56.752 56.100 -0.255 0.000 1.000 148 R CB 0.224 30.236 30.300 -0.481 0.000 0.910 148 R HN 0.139 nan 8.270 nan 0.000 0.455 149 Y N -1.109 119.094 120.300 -0.162 0.000 2.482 149 Y HA 0.270 4.820 4.550 -0.001 0.000 0.270 149 Y C -0.299 175.249 175.900 -0.586 0.000 1.152 149 Y CA -0.128 57.749 58.100 -0.371 0.000 1.292 149 Y CB 0.361 38.513 38.460 -0.514 0.000 1.070 149 Y HN -0.131 nan 8.280 nan 0.000 0.528 150 F N -0.469 119.569 119.950 0.147 0.000 2.643 150 F HA 0.423 4.950 4.527 -0.001 0.000 0.314 150 F C -0.310 175.475 175.800 -0.024 0.000 1.096 150 F CA -1.893 56.151 58.000 0.072 0.000 0.953 150 F CB 1.504 40.556 39.000 0.087 0.000 1.345 150 F HN -0.202 nan 8.300 nan 0.000 0.468 151 E N 0.596 120.869 120.200 0.120 0.000 2.299 151 E HA 0.645 4.994 4.350 -0.001 0.000 0.265 151 E C -3.079 173.585 176.600 0.108 0.000 0.911 151 E CA -2.527 53.892 56.400 0.032 0.000 0.789 151 E CB 1.888 31.530 29.700 -0.097 0.000 1.246 151 E HN 0.095 nan 8.360 nan 0.000 0.427 152 P HA 0.051 nan 4.420 nan 0.000 0.266 152 P C 0.117 177.469 177.300 0.087 0.000 1.195 152 P CA 0.179 63.288 63.100 0.015 0.000 0.768 152 P CB 0.453 32.111 31.700 -0.070 0.000 0.838 153 G N 2.038 110.802 108.800 -0.060 0.000 2.562 153 G HA2 0.102 4.061 3.960 -0.001 0.000 0.233 153 G HA3 0.102 4.061 3.960 -0.001 0.000 0.233 153 G C 0.182 174.949 174.900 -0.221 0.000 1.266 153 G CA -0.292 44.668 45.100 -0.232 0.000 0.852 153 G HN 0.618 nan 8.290 nan 0.000 0.581 154 D N 0.524 120.747 120.400 -0.295 0.000 2.571 154 D HA 0.047 4.686 4.640 -0.001 0.000 0.239 154 D C 1.161 177.328 176.300 -0.221 0.000 1.267 154 D CA -0.174 53.708 54.000 -0.196 0.000 0.823 154 D CB -0.015 40.733 40.800 -0.086 0.000 1.056 154 D HN 0.338 nan 8.370 nan 0.000 0.494 155 L N -0.261 120.795 121.223 -0.278 0.000 2.766 155 L HA 0.424 4.763 4.340 -0.001 0.000 0.242 155 L C 1.309 178.083 176.870 -0.160 0.000 1.136 155 L CA 0.067 54.796 54.840 -0.184 0.000 0.933 155 L CB 0.364 42.330 42.059 -0.155 0.000 1.241 155 L HN 0.269 nan 8.230 nan 0.000 0.522 156 G N 1.058 109.702 108.800 -0.260 0.000 2.569 156 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.259 156 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.259 156 G C -0.491 174.183 174.900 -0.376 0.000 1.263 156 G CA -0.256 44.652 45.100 -0.321 0.000 0.928 156 G HN 0.059 nan 8.290 nan 0.000 0.572 157 F N 2.513 122.489 119.950 0.044 0.000 2.451 157 F HA 0.487 5.014 4.527 -0.001 0.000 0.367 157 F C -1.715 174.025 175.800 -0.100 0.000 1.100 157 F CA -1.513 56.478 58.000 -0.015 0.000 1.171 157 F CB 1.879 40.837 39.000 -0.070 0.000 1.405 157 F HN 0.265 nan 8.300 nan 0.000 0.482 158 P HA 0.282 nan 4.420 nan 0.000 0.277 158 P C -0.635 176.437 177.300 -0.381 0.000 1.240 158 P CA -0.310 62.629 63.100 -0.269 0.000 0.798 158 P CB 2.258 33.678 31.700 -0.468 0.000 0.979 159 V N 3.295 122.953 119.914 -0.427 0.000 2.495 159 V HA 0.350 4.469 4.120 -0.001 0.000 0.298 159 V C -0.549 175.299 176.094 -0.410 0.000 1.031 159 V CA -0.341 61.768 62.300 -0.317 0.000 0.871 159 V CB 0.759 32.503 31.823 -0.131 0.000 0.988 159 V HN 0.419 nan 8.190 nan 0.000 0.432 160 Y N 1.155 121.451 120.300 -0.007 0.000 2.549 160 Y HA 0.511 5.060 4.550 -0.001 0.000 0.339 160 Y C 0.251 176.141 175.900 -0.017 0.000 1.053 160 Y CA -1.305 56.792 58.100 -0.005 0.000 1.105 160 Y CB 1.162 39.621 38.460 -0.001 0.000 1.258 160 Y HN 0.517 nan 8.280 nan 0.000 0.478 161 D N 1.417 121.917 120.400 0.167 0.000 2.308 161 D HA 0.377 5.016 4.640 -0.001 0.000 0.251 161 D C -0.997 175.345 176.300 0.071 0.000 1.127 161 D CA 0.169 54.218 54.000 0.083 0.000 0.876 161 D CB 1.540 42.376 40.800 0.059 0.000 1.176 161 D HN 0.171 nan 8.370 nan 0.000 0.446 162 V N 4.013 123.943 119.914 0.026 0.000 2.445 162 V HA 0.144 4.263 4.120 -0.001 0.000 0.283 162 V C 0.226 176.322 176.094 0.004 0.000 1.014 162 V CA -0.770 61.539 62.300 0.015 0.000 0.852 162 V CB 1.349 33.166 31.823 -0.011 0.000 1.021 162 V HN 0.581 nan 8.190 nan 0.000 0.435 163 D N 3.806 124.219 120.400 0.021 0.000 3.685 163 D HA -0.318 4.321 4.640 -0.001 0.000 0.152 163 D C 1.641 177.943 176.300 0.003 0.000 0.966 163 D CA 1.840 55.851 54.000 0.018 0.000 1.085 163 D CB -0.614 40.205 40.800 0.032 0.000 0.521 163 D HN 0.759 nan 8.370 nan 0.000 0.543 164 A N 0.571 123.386 122.820 -0.008 0.000 2.168 164 A HA 0.419 4.738 4.320 -0.001 0.000 0.215 164 A C 0.955 178.526 177.584 -0.021 0.000 1.152 164 A CA 1.967 53.996 52.037 -0.013 0.000 0.716 164 A CB -0.212 18.776 19.000 -0.020 0.000 0.794 164 A HN 0.715 nan 8.150 nan 0.000 0.465 165 A N -0.228 122.569 122.820 -0.038 0.000 2.356 165 A HA 0.623 4.942 4.320 -0.001 0.000 0.323 165 A C -0.398 177.167 177.584 -0.033 0.000 1.119 165 A CA -0.783 51.226 52.037 -0.048 0.000 0.790 165 A CB 0.719 19.654 19.000 -0.108 0.000 1.273 165 A HN 0.260 nan 8.150 nan 0.000 0.452 166 K N 1.934 122.326 120.400 -0.014 0.000 2.273 166 K HA 0.407 4.726 4.320 -0.001 0.000 0.287 166 K C -0.888 175.704 176.600 -0.015 0.000 1.089 166 K CA 0.524 56.809 56.287 -0.003 0.000 0.909 166 K CB 0.492 32.996 32.500 0.006 0.000 1.123 166 K HN 0.658 nan 8.250 nan 0.000 0.473 167 M N 1.847 121.437 119.600 -0.017 0.000 2.311 167 M HA 0.354 4.833 4.480 -0.001 0.000 0.325 167 M C 0.274 176.574 176.300 0.000 0.000 1.061 167 M CA -0.781 54.494 55.300 -0.042 0.000 0.957 167 M CB 2.130 34.654 32.600 -0.126 0.000 1.646 167 M HN 0.648 nan 8.290 nan 0.000 0.434 168 G N 2.963 111.746 108.800 -0.029 0.000 2.454 168 G HA2 0.842 4.801 3.960 -0.001 0.000 0.329 168 G HA3 0.842 4.801 3.960 -0.001 0.000 0.329 168 G C -1.086 173.761 174.900 -0.088 0.000 1.177 168 G CA -0.743 44.324 45.100 -0.056 0.000 0.951 168 G HN 0.632 nan 8.290 nan 0.000 0.485 169 M N 0.645 120.152 119.600 -0.156 0.000 2.508 169 M HA 0.557 5.036 4.480 -0.001 0.000 0.327 169 M C -0.859 175.151 176.300 -0.483 0.000 1.160 169 M CA -0.645 54.493 55.300 -0.271 0.000 0.980 169 M CB 2.191 34.725 32.600 -0.111 0.000 1.693 169 M HN 0.601 nan 8.290 nan 0.000 0.452 170 F N 0.487 120.244 119.950 -0.322 0.000 2.631 170 F HA 0.911 5.438 4.527 -0.001 0.000 0.328 170 F C -1.361 174.477 175.800 0.064 0.000 1.067 170 F CA -1.215 56.628 58.000 -0.261 0.000 0.969 170 F CB 1.079 39.906 39.000 -0.288 0.000 1.332 170 F HN 0.397 nan 8.300 nan 0.000 0.490 171 I N 2.405 123.240 120.570 0.442 0.000 2.468 171 I HA 0.300 4.469 4.170 -0.001 0.000 0.285 171 I C 0.210 176.617 176.117 0.483 0.000 1.039 171 I CA -0.693 60.819 61.300 0.353 0.000 1.074 171 I CB 1.275 39.452 38.000 0.295 0.000 1.228 171 I HN 1.216 nan 8.210 nan 0.000 0.436 172 C N 4.821 124.426 119.300 0.509 0.000 0.517 172 C HA -0.370 4.089 4.460 -0.001 0.000 0.032 172 C C 2.465 177.687 174.990 0.386 0.000 0.265 172 C CA 1.989 61.273 59.018 0.443 0.000 0.530 172 C CB -1.436 26.498 27.740 0.323 0.000 3.212 172 C HN 1.090 nan 8.230 nan 0.000 1.114 173 N N 0.906 119.806 118.700 0.332 0.000 2.334 173 N HA -0.122 4.617 4.740 -0.001 0.000 0.187 173 N C 1.032 176.780 175.510 0.396 0.000 1.016 173 N CA 2.245 55.486 53.050 0.320 0.000 0.879 173 N CB -0.290 38.412 38.487 0.358 0.000 0.965 173 N HN 0.684 nan 8.380 nan 0.000 0.438 174 D N 0.253 120.923 120.400 0.451 0.000 2.158 174 D HA -0.213 4.426 4.640 -0.001 0.000 0.197 174 D C 1.838 178.282 176.300 0.241 0.000 0.995 174 D CA 0.887 55.173 54.000 0.477 0.000 0.846 174 D CB -0.317 40.803 40.800 0.534 0.000 0.941 174 D HN 0.612 nan 8.370 nan 0.000 0.456 175 R N 0.898 121.424 120.500 0.044 0.000 2.241 175 R HA -0.042 4.298 4.340 -0.001 0.000 0.224 175 R C 1.694 178.047 176.300 0.089 0.000 1.101 175 R CA 0.876 56.873 56.100 -0.172 0.000 0.995 175 R CB -0.211 29.801 30.300 -0.479 0.000 0.870 175 R HN 0.138 nan 8.270 nan 0.000 0.463 176 R N -0.255 120.223 120.500 -0.037 0.000 2.200 176 R HA 0.025 4.364 4.340 -0.001 0.000 0.208 176 R C -0.222 175.766 176.300 -0.519 0.000 1.033 176 R CA 0.542 56.455 56.100 -0.311 0.000 1.000 176 R CB 0.062 30.096 30.300 -0.443 0.000 0.906 176 R HN 0.171 nan 8.270 nan 0.000 0.462 177 W N 2.194 123.402 121.300 -0.154 0.000 2.331 177 W HA 0.245 4.904 4.660 -0.001 0.000 0.306 177 W C -1.557 174.936 176.519 -0.043 0.000 1.162 177 W CA -2.505 54.731 57.345 -0.182 0.000 1.232 177 W CB 0.667 29.866 29.460 -0.435 0.000 1.235 177 W HN -0.118 nan 8.180 nan 0.000 0.479 178 P HA -0.175 nan 4.420 nan 0.000 0.222 178 P C 0.701 178.045 177.300 0.073 0.000 1.147 178 P CA 1.511 64.638 63.100 0.046 0.000 0.790 178 P CB 0.494 32.143 31.700 -0.084 0.000 0.780 179 E N -0.385 119.873 120.200 0.096 0.000 2.072 179 E HA -0.109 4.240 4.350 -0.001 0.000 0.191 179 E C 2.074 178.566 176.600 -0.180 0.000 0.985 179 E CA 1.580 57.983 56.400 0.005 0.000 0.801 179 E CB -1.381 28.374 29.700 0.092 0.000 0.750 179 E HN 0.193 nan 8.360 nan 0.000 0.452 180 T N 0.165 114.571 114.554 -0.247 0.000 2.597 180 T HA -0.230 4.120 4.350 -0.001 0.000 0.267 180 T C 1.356 175.742 174.700 -0.524 0.000 1.053 180 T CA 1.842 63.502 62.100 -0.734 0.000 1.165 180 T CB -0.585 68.034 68.868 -0.414 0.000 0.863 180 T HN 0.319 nan 8.240 nan 0.000 0.427 181 W N 1.149 122.287 121.300 -0.271 0.000 2.381 181 W HA 0.041 4.700 4.660 -0.001 0.000 0.301 181 W C 2.808 179.234 176.519 -0.155 0.000 1.205 181 W CA 0.544 57.776 57.345 -0.188 0.000 1.285 181 W CB -0.395 28.961 29.460 -0.173 0.000 1.133 181 W HN 0.085 nan 8.180 nan 0.000 0.521 182 R N 0.572 121.107 120.500 0.059 0.000 2.090 182 R HA -0.095 4.245 4.340 -0.001 0.000 0.228 182 R C 1.804 178.094 176.300 -0.017 0.000 1.110 182 R CA 1.655 57.752 56.100 -0.006 0.000 0.973 182 R CB -1.034 29.210 30.300 -0.093 0.000 0.869 182 R HN 0.071 nan 8.270 nan 0.000 0.440 183 V N 0.762 120.630 119.914 -0.077 0.000 2.332 183 V HA -0.278 3.841 4.120 -0.001 0.000 0.248 183 V C 2.326 178.421 176.094 0.002 0.000 1.055 183 V CA 2.273 64.555 62.300 -0.030 0.000 1.038 183 V CB -0.429 31.377 31.823 -0.029 0.000 0.651 183 V HN 0.369 nan 8.190 nan 0.000 0.450 184 M N 0.030 119.605 119.600 -0.042 0.000 2.254 184 M HA -0.026 4.453 4.480 -0.001 0.000 0.265 184 M C 2.241 178.570 176.300 0.048 0.000 1.066 184 M CA 1.782 57.074 55.300 -0.013 0.000 1.123 184 M CB -0.715 31.842 32.600 -0.072 0.000 1.388 184 M HN 0.484 nan 8.290 nan 0.000 0.425 185 G N 0.322 109.183 108.800 0.102 0.000 2.422 185 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.218 185 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.218 185 G C 1.455 176.507 174.900 0.253 0.000 1.146 185 G CA 0.479 45.689 45.100 0.184 0.000 0.769 185 G HN 0.342 nan 8.290 nan 0.000 0.547 186 L N -0.402 120.961 121.223 0.234 0.000 2.291 186 L HA 0.083 4.422 4.340 -0.001 0.000 0.214 186 L C 2.306 179.257 176.870 0.136 0.000 1.120 186 L CA 0.727 55.712 54.840 0.242 0.000 0.799 186 L CB 0.014 42.151 42.059 0.129 0.000 0.925 186 L HN 0.148 nan 8.230 nan 0.000 0.446 187 K N -0.134 120.316 120.400 0.083 0.000 2.458 187 K HA 0.186 4.506 4.320 -0.001 0.000 0.194 187 K C 1.135 177.753 176.600 0.029 0.000 1.024 187 K CA 0.532 56.842 56.287 0.040 0.000 1.108 187 K CB 0.374 32.879 32.500 0.007 0.000 0.846 187 K HN 0.304 nan 8.250 nan 0.000 0.518 188 G N 1.163 109.988 108.800 0.041 0.000 2.157 188 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.248 188 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.248 188 G C 0.278 175.190 174.900 0.021 0.000 0.979 188 G CA -0.009 45.102 45.100 0.017 0.000 0.650 188 G HN 0.468 nan 8.290 nan 0.000 0.529 189 A N -0.252 122.585 122.820 0.029 0.000 2.565 189 A HA 0.524 4.843 4.320 -0.001 0.000 0.237 189 A C 1.075 178.697 177.584 0.062 0.000 1.053 189 A CA 1.485 53.542 52.037 0.032 0.000 0.755 189 A CB 0.188 19.204 19.000 0.027 0.000 0.980 189 A HN 0.575 nan 8.150 nan 0.000 0.506 190 E N 1.067 121.310 120.200 0.072 0.000 2.290 190 E HA 0.204 4.553 4.350 -0.001 0.000 0.197 190 E C -0.375 176.350 176.600 0.208 0.000 0.948 190 E CA 0.470 56.951 56.400 0.137 0.000 0.895 190 E CB 0.285 30.050 29.700 0.109 0.000 0.865 190 E HN 0.746 nan 8.360 nan 0.000 0.486 191 I N 1.757 122.396 120.570 0.116 0.000 2.466 191 I HA 0.352 4.521 4.170 -0.001 0.000 0.289 191 I C -0.769 175.392 176.117 0.073 0.000 1.026 191 I CA -0.596 60.776 61.300 0.120 0.000 1.078 191 I CB 2.098 40.088 38.000 -0.017 0.000 1.249 191 I HN -0.113 nan 8.210 nan 0.000 0.429 192 I N 6.300 126.950 120.570 0.134 0.000 2.389 192 I HA 0.466 4.635 4.170 -0.001 0.000 0.288 192 I C -0.353 175.856 176.117 0.152 0.000 0.999 192 I CA -0.483 60.858 61.300 0.068 0.000 1.129 192 I CB 1.511 39.502 38.000 -0.015 0.000 1.288 192 I HN 0.710 nan 8.210 nan 0.000 0.444 193 C N 3.299 122.614 119.300 0.024 0.000 3.171 193 C HA 1.072 5.531 4.460 -0.001 0.000 0.308 193 C C -0.025 174.575 174.990 -0.651 0.000 1.334 193 C CA -0.458 58.537 59.018 -0.038 0.000 1.473 193 C CB 1.157 28.911 27.740 0.024 0.000 1.866 193 C HN 1.034 nan 8.230 nan 0.000 0.465 194 G N -0.314 108.051 108.800 -0.724 0.000 2.322 194 G HA2 0.689 4.648 3.960 -0.001 0.000 0.295 194 G HA3 0.689 4.648 3.960 -0.001 0.000 0.295 194 G C -0.729 173.992 174.900 -0.298 0.000 1.369 194 G CA 0.143 44.671 45.100 -0.953 0.000 0.821 194 G HN 1.750 nan 8.290 nan 0.000 0.536 195 G N -1.686 107.079 108.800 -0.058 0.000 2.820 195 G HA2 0.972 4.931 3.960 -0.001 0.000 0.291 195 G HA3 0.972 4.931 3.960 -0.001 0.000 0.291 195 G C -1.109 173.999 174.900 0.346 0.000 1.323 195 G CA -0.336 44.854 45.100 0.151 0.000 1.055 195 G HN 1.821 nan 8.290 nan 0.000 0.520 196 Y N -2.505 117.866 120.300 0.118 0.000 2.641 196 Y HA 0.588 5.137 4.550 -0.001 0.000 0.333 196 Y C -1.262 174.621 175.900 -0.028 0.000 1.174 196 Y CA -1.681 56.471 58.100 0.087 0.000 1.057 196 Y CB 1.089 39.618 38.460 0.114 0.000 1.322 196 Y HN 0.385 nan 8.280 nan 0.000 0.457 197 N N 1.810 120.486 118.700 -0.040 0.000 2.576 197 N HA 0.329 5.068 4.740 -0.001 0.000 0.269 197 N C -1.590 173.775 175.510 -0.242 0.000 1.058 197 N CA -0.519 52.343 53.050 -0.313 0.000 0.860 197 N CB 2.157 40.172 38.487 -0.786 0.000 1.249 197 N HN 0.711 nan 8.380 nan 0.000 0.525 198 T N 2.497 117.013 114.554 -0.063 0.000 2.864 198 T HA 0.366 4.716 4.350 -0.001 0.000 0.310 198 T C -2.585 172.050 174.700 -0.108 0.000 1.040 198 T CA -1.326 60.742 62.100 -0.054 0.000 0.977 198 T CB 1.940 70.846 68.868 0.065 0.000 0.976 198 T HN 0.147 nan 8.240 nan 0.000 0.459 199 P HA 0.144 nan 4.420 nan 0.000 0.268 199 P C 1.067 178.348 177.300 -0.031 0.000 1.205 199 P CA -0.278 62.746 63.100 -0.127 0.000 0.771 199 P CB 0.403 32.017 31.700 -0.144 0.000 0.858 200 T N -1.928 112.628 114.554 0.004 0.000 3.169 200 T HA 0.017 4.366 4.350 -0.001 0.000 0.250 200 T C 0.337 175.114 174.700 0.129 0.000 1.111 200 T CA 0.494 62.625 62.100 0.052 0.000 1.010 200 T CB -0.821 68.071 68.868 0.041 0.000 0.984 200 T HN 0.462 nan 8.240 nan 0.000 0.537 201 H N 1.301 120.388 119.070 0.029 0.000 2.547 201 H HA 0.505 5.061 4.556 -0.001 0.000 0.342 201 H C -0.999 174.370 175.328 0.068 0.000 1.048 201 H CA -1.088 54.995 56.048 0.058 0.000 1.204 201 H CB 1.001 30.806 29.762 0.073 0.000 1.493 201 H HN 0.135 nan 8.280 nan 0.000 0.511 202 N N 6.467 124.880 118.700 -0.478 0.000 2.626 202 N HA 0.163 4.902 4.740 -0.001 0.000 0.242 202 N C -2.173 173.029 175.510 -0.514 0.000 1.005 202 N CA -1.911 50.931 53.050 -0.348 0.000 0.905 202 N CB 1.661 40.092 38.487 -0.093 0.000 1.128 202 N HN 0.444 nan 8.380 nan 0.000 0.512 203 P HA -0.174 nan 4.420 nan 0.000 0.219 203 P C -1.532 175.688 177.300 -0.133 0.000 1.161 203 P CA 1.838 64.832 63.100 -0.177 0.000 0.909 203 P CB -0.497 31.319 31.700 0.193 0.000 0.793 204 P HA 0.001 nan 4.420 nan 0.000 0.225 204 P C 0.239 177.470 177.300 -0.114 0.000 1.156 204 P CA 1.357 64.436 63.100 -0.035 0.000 0.787 204 P CB 0.206 31.970 31.700 0.107 0.000 0.802 205 V N 1.699 121.527 119.914 -0.144 0.000 2.637 205 V HA 0.132 4.251 4.120 -0.001 0.000 0.296 205 V C -1.680 174.305 176.094 -0.182 0.000 1.118 205 V CA -0.846 61.322 62.300 -0.221 0.000 1.230 205 V CB 1.320 32.934 31.823 -0.349 0.000 1.360 205 V HN 0.000 nan 8.190 nan 0.000 0.620 206 P HA -0.205 nan 4.420 nan 0.000 0.226 206 P C 1.286 178.646 177.300 0.100 0.000 1.146 206 P CA 1.006 64.119 63.100 0.021 0.000 0.773 206 P CB 0.323 32.111 31.700 0.146 0.000 0.772 207 Q N -0.425 119.404 119.800 0.047 0.000 2.515 207 Q HA -0.127 4.212 4.340 -0.001 0.000 0.212 207 Q C 0.599 176.811 176.000 0.353 0.000 0.970 207 Q CA 1.053 56.947 55.803 0.153 0.000 0.941 207 Q CB -0.985 27.800 28.738 0.078 0.000 0.998 207 Q HN 0.539 nan 8.270 nan 0.000 0.518 208 H N -0.450 118.689 119.070 0.116 0.000 2.923 208 H HA 0.135 4.690 4.556 -0.001 0.000 0.268 208 H C 0.409 175.737 175.328 0.000 0.000 1.148 208 H CA -0.419 55.641 56.048 0.020 0.000 1.146 208 H CB 0.850 30.666 29.762 0.090 0.000 1.607 208 H HN 0.183 nan 8.280 nan 0.000 0.566 209 D N 0.876 121.414 120.400 0.230 0.000 2.117 209 D HA -0.165 4.474 4.640 -0.001 0.000 0.197 209 D C 2.047 178.432 176.300 0.141 0.000 0.987 209 D CA 1.210 55.320 54.000 0.183 0.000 0.829 209 D CB -0.272 40.662 40.800 0.223 0.000 0.961 209 D HN 0.691 nan 8.370 nan 0.000 0.460 210 H N 0.007 119.113 119.070 0.060 0.000 2.563 210 H HA 0.060 4.616 4.556 -0.001 0.000 0.272 210 H C 1.542 176.864 175.328 -0.010 0.000 1.005 210 H CA 0.297 56.357 56.048 0.020 0.000 1.171 210 H CB -0.501 29.263 29.762 0.003 0.000 1.351 210 H HN 0.192 nan 8.280 nan 0.000 0.602 211 L N 0.704 121.709 121.223 -0.364 0.000 2.667 211 L HA 0.090 4.429 4.340 -0.001 0.000 0.232 211 L C 1.699 178.471 176.870 -0.164 0.000 1.138 211 L CA 0.007 54.620 54.840 -0.378 0.000 0.921 211 L CB 0.161 41.802 42.059 -0.698 0.000 1.180 211 L HN 0.125 nan 8.230 nan 0.000 0.487 212 T N -0.688 113.854 114.554 -0.020 0.000 2.643 212 T HA -0.229 4.120 4.350 -0.001 0.000 0.264 212 T C 2.106 176.864 174.700 0.095 0.000 1.045 212 T CA 2.035 64.171 62.100 0.060 0.000 1.155 212 T CB -0.107 68.798 68.868 0.061 0.000 0.863 212 T HN 0.329 nan 8.240 nan 0.000 0.420 213 S N 0.740 116.513 115.700 0.122 0.000 2.359 213 S HA -0.167 4.302 4.470 -0.001 0.000 0.224 213 S C 1.827 176.536 174.600 0.181 0.000 1.035 213 S CA 1.554 59.896 58.200 0.236 0.000 1.018 213 S CB -0.715 62.688 63.200 0.338 0.000 0.876 213 S HN 0.442 nan 8.310 nan 0.000 0.448 214 F N 2.527 122.451 119.950 -0.044 0.000 2.065 214 F HA -0.187 4.340 4.527 -0.001 0.000 0.298 214 F C 2.367 178.115 175.800 -0.086 0.000 1.112 214 F CA 2.489 60.415 58.000 -0.123 0.000 1.212 214 F CB -0.852 38.002 39.000 -0.244 0.000 0.975 214 F HN 0.358 nan 8.300 nan 0.000 0.476 215 H N -1.175 117.762 119.070 -0.221 0.000 2.428 215 H HA -0.122 4.434 4.556 -0.001 0.000 0.296 215 H C 2.364 177.536 175.328 -0.260 0.000 1.062 215 H CA 1.600 57.432 56.048 -0.360 0.000 1.350 215 H CB -1.132 28.533 29.762 -0.163 0.000 1.403 215 H HN 0.556 nan 8.280 nan 0.000 0.533 216 H N 0.930 119.938 119.070 -0.104 0.000 2.293 216 H HA -0.076 4.479 4.556 -0.001 0.000 0.300 216 H C 2.090 177.300 175.328 -0.197 0.000 1.082 216 H CA 1.278 57.224 56.048 -0.171 0.000 1.308 216 H CB 0.016 29.681 29.762 -0.163 0.000 1.375 216 H HN 0.208 nan 8.280 nan 0.000 0.495 217 L N 0.279 121.249 121.223 -0.421 0.000 2.027 217 L HA -0.178 4.161 4.340 -0.001 0.000 0.206 217 L C 2.939 179.554 176.870 -0.425 0.000 1.074 217 L CA 0.675 55.232 54.840 -0.472 0.000 0.745 217 L CB -0.497 41.400 42.059 -0.270 0.000 0.898 217 L HN 0.252 nan 8.230 nan 0.000 0.433 218 L N -0.178 120.761 121.223 -0.473 0.000 2.021 218 L HA -0.280 4.059 4.340 -0.001 0.000 0.215 218 L C 2.586 179.199 176.870 -0.429 0.000 1.074 218 L CA 2.044 56.587 54.840 -0.496 0.000 0.760 218 L CB -0.636 40.998 42.059 -0.709 0.000 0.889 218 L HN 0.132 nan 8.230 nan 0.000 0.433 219 S N -0.800 114.657 115.700 -0.406 0.000 2.348 219 S HA -0.177 4.292 4.470 -0.001 0.000 0.221 219 S C 1.903 176.210 174.600 -0.489 0.000 1.033 219 S CA 1.778 59.745 58.200 -0.388 0.000 1.010 219 S CB -0.330 62.713 63.200 -0.262 0.000 0.891 219 S HN 0.430 nan 8.310 nan 0.000 0.442 220 M N 1.527 120.883 119.600 -0.407 0.000 2.108 220 M HA -0.123 4.356 4.480 -0.001 0.000 0.261 220 M C 2.189 178.209 176.300 -0.466 0.000 1.066 220 M CA 1.498 56.581 55.300 -0.362 0.000 1.107 220 M CB -1.474 30.984 32.600 -0.235 0.000 1.356 220 M HN 0.404 nan 8.290 nan 0.000 0.406 221 Q N -0.342 119.223 119.800 -0.391 0.000 2.083 221 Q HA -0.015 4.325 4.340 -0.001 0.000 0.198 221 Q C 2.305 178.097 176.000 -0.346 0.000 0.969 221 Q CA 1.494 57.108 55.803 -0.315 0.000 0.838 221 Q CB -0.233 28.347 28.738 -0.263 0.000 0.900 221 Q HN 0.574 nan 8.270 nan 0.000 0.436 222 A N 1.059 123.633 122.820 -0.410 0.000 1.902 222 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 222 A C 2.289 179.539 177.584 -0.556 0.000 1.181 222 A CA 1.636 53.462 52.037 -0.352 0.000 0.623 222 A CB -1.186 17.606 19.000 -0.347 0.000 0.818 222 A HN 0.468 nan 8.150 nan 0.000 0.443 223 G N -0.975 107.181 108.800 -1.073 0.000 2.418 223 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.217 223 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.217 223 G C 1.862 176.187 174.900 -0.957 0.000 1.158 223 G CA 1.303 45.375 45.100 -1.713 0.000 0.771 223 G HN 0.465 nan 8.290 nan 0.000 0.545 224 S N -0.416 114.836 115.700 -0.746 0.000 2.348 224 S HA -0.145 4.324 4.470 -0.001 0.000 0.221 224 S C 1.995 176.524 174.600 -0.117 0.000 1.033 224 S CA 1.388 59.452 58.200 -0.228 0.000 1.010 224 S CB -0.444 62.657 63.200 -0.165 0.000 0.891 224 S HN 0.518 nan 8.310 nan 0.000 0.442 225 Y N 2.199 122.355 120.300 -0.239 0.000 2.097 225 Y HA -0.191 4.358 4.550 -0.001 0.000 0.282 225 Y C 2.295 178.177 175.900 -0.029 0.000 1.152 225 Y CA 1.894 59.942 58.100 -0.087 0.000 1.136 225 Y CB -0.842 37.577 38.460 -0.069 0.000 0.975 225 Y HN 0.293 nan 8.280 nan 0.000 0.498 226 Q N -0.363 119.202 119.800 -0.391 0.000 2.226 226 Q HA -0.182 4.158 4.340 -0.001 0.000 0.204 226 Q C 1.037 176.700 176.000 -0.561 0.000 0.975 226 Q CA 1.737 57.054 55.803 -0.810 0.000 0.866 226 Q CB -0.193 28.206 28.738 -0.565 0.000 0.915 226 Q HN 0.623 nan 8.270 nan 0.000 0.440 227 N N -1.396 117.188 118.700 -0.194 0.000 2.184 227 N HA 0.155 4.894 4.740 -0.001 0.000 0.206 227 N C -0.046 175.461 175.510 -0.004 0.000 1.151 227 N CA 0.358 53.420 53.050 0.021 0.000 0.878 227 N CB 1.477 40.038 38.487 0.124 0.000 1.014 227 N HN 0.203 nan 8.380 nan 0.000 0.512 228 G N 0.663 109.457 108.800 -0.011 0.000 2.366 228 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.299 228 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.299 228 G C -0.131 174.749 174.900 -0.033 0.000 1.020 228 G CA 0.539 45.630 45.100 -0.015 0.000 1.026 228 G HN 0.519 nan 8.290 nan 0.000 0.512 229 A N -0.771 122.047 122.820 -0.004 0.000 2.374 229 A HA 0.769 5.089 4.320 -0.001 0.000 0.317 229 A C -0.082 177.527 177.584 0.042 0.000 1.094 229 A CA -0.897 51.185 52.037 0.075 0.000 0.765 229 A CB 1.056 20.178 19.000 0.205 0.000 1.268 229 A HN 0.560 nan 8.150 nan 0.000 0.438 230 W N 1.453 122.810 121.300 0.094 0.000 2.150 230 W HA 0.461 5.120 4.660 -0.002 0.000 0.341 230 W C 0.882 177.494 176.519 0.155 0.000 1.276 230 W CA 1.073 58.474 57.345 0.095 0.000 1.238 230 W CB 1.118 30.611 29.460 0.055 0.000 1.128 230 W HN 0.873 nan 8.180 nan 0.000 0.581 231 S N 0.997 116.939 115.700 0.404 0.000 2.651 231 S HA 0.948 5.417 4.470 -0.001 0.000 0.279 231 S C -1.043 173.772 174.600 0.359 0.000 1.148 231 S CA -0.989 57.457 58.200 0.411 0.000 0.837 231 S CB 2.045 65.599 63.200 0.591 0.000 1.138 231 S HN 1.034 nan 8.310 nan 0.000 0.478 232 A N 0.067 123.112 122.820 0.375 0.000 2.540 232 A HA 0.901 5.220 4.320 -0.001 0.000 0.297 232 A C -0.800 177.034 177.584 0.416 0.000 1.056 232 A CA -0.351 51.881 52.037 0.325 0.000 0.700 232 A CB 1.111 20.251 19.000 0.233 0.000 1.280 232 A HN 2.041 nan 8.150 nan 0.000 0.398 233 A N 0.950 124.037 122.820 0.446 0.000 2.359 233 A HA 0.862 5.182 4.320 -0.001 0.000 0.303 233 A C -0.215 177.703 177.584 0.558 0.000 1.066 233 A CA 0.110 52.518 52.037 0.618 0.000 0.730 233 A CB 1.260 20.705 19.000 0.741 0.000 1.211 233 A HN 2.409 nan 8.150 nan 0.000 0.439 234 A N 2.080 125.141 122.820 0.401 0.000 2.267 234 A HA 0.716 5.035 4.320 -0.001 0.000 0.315 234 A C 0.479 177.936 177.584 -0.212 0.000 1.297 234 A CA 0.110 52.238 52.037 0.152 0.000 0.865 234 A CB 0.367 19.430 19.000 0.106 0.000 1.165 234 A HN 1.647 nan 8.150 nan 0.000 0.513 235 G N 0.983 109.462 108.800 -0.535 0.000 2.448 235 G HA2 0.494 4.453 3.960 -0.001 0.000 0.285 235 G HA3 0.494 4.453 3.960 -0.001 0.000 0.285 235 G C -0.229 174.385 174.900 -0.476 0.000 1.176 235 G CA -0.583 43.780 45.100 -1.227 0.000 0.852 235 G HN 0.793 nan 8.290 nan 0.000 0.530 236 K N 0.167 120.313 120.400 -0.424 0.000 2.293 236 K HA 0.538 4.858 4.320 -0.001 0.000 0.267 236 K C -0.297 176.186 176.600 -0.196 0.000 1.010 236 K CA -0.676 55.495 56.287 -0.193 0.000 0.875 236 K CB 1.303 33.745 32.500 -0.098 0.000 1.106 236 K HN 0.508 nan 8.250 nan 0.000 0.450 237 V N 0.645 120.481 119.914 -0.130 0.000 3.158 237 V HA 0.976 5.095 4.120 -0.001 0.000 0.311 237 V C 0.170 176.224 176.094 -0.067 0.000 1.181 237 V CA 0.206 62.443 62.300 -0.106 0.000 1.054 237 V CB 0.926 32.701 31.823 -0.079 0.000 1.085 237 V HN 1.069 nan 8.190 nan 0.000 0.446 238 G N 1.347 110.111 108.800 -0.060 0.000 2.660 238 G HA2 0.056 4.015 3.960 -0.001 0.000 0.247 238 G HA3 0.056 4.015 3.960 -0.001 0.000 0.247 238 G C -0.514 174.357 174.900 -0.047 0.000 1.328 238 G CA -0.041 45.035 45.100 -0.040 0.000 0.884 238 G HN 2.055 nan 8.290 nan 0.000 0.531 239 M N 1.530 121.115 119.600 -0.024 0.000 2.455 239 M HA 0.481 4.960 4.480 -0.001 0.000 0.331 239 M C 0.247 176.534 176.300 -0.020 0.000 1.481 239 M CA 0.226 55.512 55.300 -0.023 0.000 1.362 239 M CB -0.234 32.370 32.600 0.007 0.000 1.564 239 M HN 0.470 nan 8.290 nan 0.000 0.458 240 E N 3.784 123.945 120.200 -0.066 0.000 2.092 240 E HA 0.152 4.501 4.350 -0.001 0.000 0.271 240 E C -0.524 176.061 176.600 -0.026 0.000 0.919 240 E CA -0.135 56.247 56.400 -0.030 0.000 0.760 240 E CB 0.566 30.241 29.700 -0.041 0.000 1.106 240 E HN 0.576 nan 8.360 nan 0.000 0.408 241 E N 2.767 123.030 120.200 0.105 0.000 2.297 241 E HA -0.271 4.079 4.350 -0.001 0.000 0.228 241 E C 0.591 177.336 176.600 0.241 0.000 1.213 241 E CA 1.156 57.702 56.400 0.242 0.000 0.712 241 E CB -1.629 28.337 29.700 0.443 0.000 1.202 241 E HN 1.087 nan 8.360 nan 0.000 0.376 242 G N -1.238 107.661 108.800 0.165 0.000 2.267 242 G HA2 -0.400 3.559 3.960 -0.001 0.000 0.257 242 G HA3 -0.400 3.559 3.960 -0.001 0.000 0.257 242 G C 0.539 175.440 174.900 0.002 0.000 0.998 242 G CA 0.368 45.614 45.100 0.244 0.000 0.620 242 G HN 0.724 nan 8.290 nan 0.000 0.529 243 C N 1.917 120.944 119.300 -0.455 0.000 2.285 243 C HA 0.805 5.264 4.460 -0.001 0.000 0.335 243 C C 0.792 175.620 174.990 -0.270 0.000 1.267 243 C CA -0.552 58.077 59.018 -0.647 0.000 1.762 243 C CB -0.244 26.826 27.740 -1.116 0.000 2.365 243 C HN 0.603 nan 8.230 nan 0.000 0.527 244 M N 7.449 126.965 119.600 -0.139 0.000 2.146 244 M HA 0.518 4.997 4.480 -0.001 0.000 0.352 244 M C -1.166 175.070 176.300 -0.105 0.000 1.343 244 M CA 0.335 55.584 55.300 -0.085 0.000 1.115 244 M CB 0.164 32.748 32.600 -0.027 0.000 1.657 244 M HN 0.601 nan 8.290 nan 0.000 0.471 245 L N 5.398 126.552 121.223 -0.115 0.000 2.325 245 L HA 0.518 4.857 4.340 -0.001 0.000 0.278 245 L C -0.521 176.304 176.870 -0.075 0.000 1.023 245 L CA -1.287 53.477 54.840 -0.126 0.000 0.811 245 L CB 1.517 43.470 42.059 -0.177 0.000 1.249 245 L HN 0.674 nan 8.230 nan 0.000 0.431 246 L N 1.873 123.072 121.223 -0.041 0.000 2.525 246 L HA 0.249 4.589 4.340 -0.001 0.000 0.278 246 L C 0.891 177.771 176.870 0.018 0.000 1.218 246 L CA 0.751 55.584 54.840 -0.012 0.000 0.878 246 L CB 0.813 42.878 42.059 0.010 0.000 1.127 246 L HN 0.689 nan 8.230 nan 0.000 0.492 247 G N 1.837 110.622 108.800 -0.025 0.000 3.048 247 G HA2 0.056 4.015 3.960 -0.001 0.000 0.151 247 G HA3 0.056 4.015 3.960 -0.001 0.000 0.151 247 G C -0.204 174.799 174.900 0.173 0.000 1.803 247 G CA 0.102 45.210 45.100 0.013 0.000 1.047 247 G HN 0.898 nan 8.290 nan 0.000 0.513 248 H N -0.617 118.548 119.070 0.158 0.000 2.592 248 H HA -0.118 4.437 4.556 -0.002 0.000 0.323 248 H C 0.543 176.092 175.328 0.367 0.000 1.117 248 H CA 0.152 56.335 56.048 0.224 0.000 1.120 248 H CB -1.946 27.958 29.762 0.236 0.000 1.561 248 H HN 0.247 nan 8.280 nan 0.000 0.409 249 S N -0.024 115.933 115.700 0.429 0.000 2.585 249 S HA 0.469 4.939 4.470 -0.001 0.000 0.273 249 S C 0.983 175.786 174.600 0.338 0.000 1.339 249 S CA 0.101 58.565 58.200 0.441 0.000 1.028 249 S CB 1.536 64.893 63.200 0.261 0.000 0.906 249 S HN 0.724 nan 8.310 nan 0.000 0.528 250 C N 1.173 120.664 119.300 0.319 0.000 3.288 250 C HA 0.802 5.261 4.460 -0.001 0.000 0.318 250 C C -1.165 173.946 174.990 0.201 0.000 1.356 250 C CA -1.105 58.039 59.018 0.209 0.000 1.359 250 C CB -0.201 27.621 27.740 0.136 0.000 1.688 250 C HN 0.763 nan 8.230 nan 0.000 0.467 251 I N 1.382 122.050 120.570 0.163 0.000 2.533 251 I HA 0.695 4.864 4.170 -0.001 0.000 0.290 251 I C -0.742 175.484 176.117 0.181 0.000 1.056 251 I CA -0.610 60.806 61.300 0.194 0.000 1.057 251 I CB 2.062 40.173 38.000 0.185 0.000 1.240 251 I HN 0.604 nan 8.210 nan 0.000 0.423 252 V N 4.146 124.188 119.914 0.215 0.000 2.735 252 V HA 0.721 4.840 4.120 -0.001 0.000 0.310 252 V C 0.214 176.379 176.094 0.119 0.000 1.061 252 V CA -0.641 61.727 62.300 0.114 0.000 0.913 252 V CB 1.898 33.746 31.823 0.041 0.000 1.005 252 V HN 0.856 nan 8.190 nan 0.000 0.428 253 A N 5.085 127.844 122.820 -0.101 0.000 2.257 253 A HA 0.704 5.024 4.320 -0.001 0.000 0.289 253 A C -1.709 175.535 177.584 -0.567 0.000 1.095 253 A CA -1.416 50.250 52.037 -0.618 0.000 0.836 253 A CB 0.189 18.848 19.000 -0.570 0.000 1.111 253 A HN 0.663 nan 8.150 nan 0.000 0.497 254 P HA -0.083 nan 4.420 nan 0.000 0.225 254 P C 1.180 178.374 177.300 -0.175 0.000 1.148 254 P CA 1.839 64.674 63.100 -0.443 0.000 0.779 254 P CB -0.237 31.173 31.700 -0.483 0.000 0.780 255 T N -5.332 109.109 114.554 -0.189 0.000 3.113 255 T HA 0.290 4.639 4.350 -0.001 0.000 0.256 255 T C 1.638 176.302 174.700 -0.060 0.000 1.131 255 T CA 0.637 62.712 62.100 -0.042 0.000 1.074 255 T CB -0.777 68.020 68.868 -0.117 0.000 0.944 255 T HN 0.232 nan 8.240 nan 0.000 0.516 256 G N 1.272 110.009 108.800 -0.106 0.000 2.175 256 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.244 256 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.244 256 G C -0.199 174.606 174.900 -0.158 0.000 0.982 256 G CA -0.094 44.922 45.100 -0.141 0.000 0.641 256 G HN 0.638 nan 8.290 nan 0.000 0.527 257 E N 0.091 120.203 120.200 -0.147 0.000 2.384 257 E HA 0.419 4.768 4.350 -0.001 0.000 0.266 257 E C 0.481 177.034 176.600 -0.078 0.000 1.012 257 E CA -0.226 56.106 56.400 -0.114 0.000 0.901 257 E CB 1.003 30.645 29.700 -0.098 0.000 0.967 257 E HN 0.406 nan 8.360 nan 0.000 0.435 258 I N 3.511 124.043 120.570 -0.064 0.000 2.379 258 I HA -0.051 4.118 4.170 -0.001 0.000 0.290 258 I C 1.154 177.278 176.117 0.011 0.000 1.063 258 I CA -0.139 61.143 61.300 -0.029 0.000 1.351 258 I CB 0.711 38.678 38.000 -0.056 0.000 1.410 258 I HN 0.452 nan 8.210 nan 0.000 0.505 259 V N 3.157 123.109 119.914 0.063 0.000 3.660 259 V HA 0.564 4.683 4.120 -0.001 0.000 0.276 259 V C 0.653 176.799 176.094 0.086 0.000 1.317 259 V CA 0.245 62.600 62.300 0.092 0.000 1.097 259 V CB -0.308 31.619 31.823 0.174 0.000 0.863 259 V HN 0.705 nan 8.190 nan 0.000 0.438 260 A N 0.412 123.281 122.820 0.082 0.000 2.566 260 A HA 0.832 5.152 4.320 -0.001 0.000 0.297 260 A C -1.767 175.863 177.584 0.077 0.000 1.059 260 A CA -0.445 51.638 52.037 0.077 0.000 0.691 260 A CB 2.235 21.288 19.000 0.088 0.000 1.282 260 A HN 0.588 nan 8.150 nan 0.000 0.401 261 L N 1.387 122.654 121.223 0.073 0.000 2.482 261 L HA 0.738 5.077 4.340 -0.001 0.000 0.263 261 L C 0.289 177.231 176.870 0.119 0.000 0.957 261 L CA 0.261 55.152 54.840 0.085 0.000 0.836 261 L CB 2.332 44.400 42.059 0.014 0.000 1.324 261 L HN 1.056 nan 8.230 nan 0.000 0.406 262 T N -0.427 114.229 114.554 0.170 0.000 2.899 262 T HA 0.438 4.787 4.350 -0.001 0.000 0.295 262 T C 0.768 175.583 174.700 0.191 0.000 1.033 262 T CA 0.246 62.442 62.100 0.159 0.000 1.084 262 T CB 0.978 69.936 68.868 0.150 0.000 0.979 262 T HN 0.815 nan 8.240 nan 0.000 0.532 263 T N -2.561 112.073 114.554 0.134 0.000 3.004 263 T HA 0.261 4.611 4.350 -0.001 0.000 0.266 263 T C 0.886 175.634 174.700 0.080 0.000 0.986 263 T CA 0.145 62.322 62.100 0.129 0.000 0.902 263 T CB -0.201 68.728 68.868 0.101 0.000 1.118 263 T HN 0.956 nan 8.240 nan 0.000 0.522 264 T N 0.239 114.833 114.554 0.067 0.000 2.952 264 T HA 0.679 5.028 4.350 -0.001 0.000 0.286 264 T C 0.196 174.914 174.700 0.030 0.000 1.024 264 T CA -1.057 61.068 62.100 0.041 0.000 1.029 264 T CB 1.301 70.192 68.868 0.037 0.000 1.094 264 T HN 0.164 nan 8.240 nan 0.000 0.515 265 L N 1.010 122.241 121.223 0.014 0.000 3.073 265 L HA 0.465 4.805 4.340 -0.001 0.000 0.242 265 L C 0.538 177.411 176.870 0.005 0.000 1.317 265 L CA -0.211 54.629 54.840 0.001 0.000 1.081 265 L CB -0.473 41.579 42.059 -0.012 0.000 1.456 265 L HN 0.722 nan 8.230 nan 0.000 0.525 266 E N -0.825 119.385 120.200 0.016 0.000 2.431 266 E HA 0.278 4.628 4.350 -0.001 0.000 0.268 266 E C -1.097 175.517 176.600 0.024 0.000 0.953 266 E CA -1.128 55.282 56.400 0.017 0.000 0.810 266 E CB 1.626 31.338 29.700 0.020 0.000 1.369 266 E HN 0.015 nan 8.360 nan 0.000 0.440 267 D N 2.067 122.483 120.400 0.025 0.000 2.493 267 D HA 0.043 4.683 4.640 -0.001 0.000 0.240 267 D C -0.426 175.900 176.300 0.044 0.000 1.142 267 D CA 1.145 55.166 54.000 0.036 0.000 0.872 267 D CB 0.464 41.283 40.800 0.032 0.000 1.173 267 D HN 0.303 nan 8.370 nan 0.000 0.467 268 E N 0.991 121.225 120.200 0.057 0.000 2.347 268 E HA 0.344 4.693 4.350 -0.001 0.000 0.285 268 E C -1.807 174.832 176.600 0.064 0.000 0.925 268 E CA -0.713 55.721 56.400 0.056 0.000 0.779 268 E CB 1.362 31.097 29.700 0.057 0.000 1.233 268 E HN 0.087 nan 8.360 nan 0.000 0.414 269 V N 5.677 125.624 119.914 0.055 0.000 2.427 269 V HA 0.477 4.597 4.120 -0.001 0.000 0.286 269 V C 0.317 176.439 176.094 0.046 0.000 1.034 269 V CA -0.464 61.863 62.300 0.046 0.000 0.893 269 V CB 0.854 32.697 31.823 0.034 0.000 0.982 269 V HN 0.554 nan 8.190 nan 0.000 0.452 270 I N 2.266 122.865 120.570 0.049 0.000 2.740 270 I HA 0.983 5.152 4.170 -0.001 0.000 0.303 270 I C -0.095 176.049 176.117 0.045 0.000 1.044 270 I CA -0.443 60.889 61.300 0.055 0.000 1.064 270 I CB 2.561 40.607 38.000 0.076 0.000 1.249 270 I HN 0.658 nan 8.210 nan 0.000 0.433 271 T N 1.176 115.755 114.554 0.042 0.000 2.883 271 T HA 0.915 5.264 4.350 -0.001 0.000 0.296 271 T C -0.816 173.905 174.700 0.036 0.000 1.117 271 T CA -0.657 61.462 62.100 0.032 0.000 1.006 271 T CB 1.918 70.796 68.868 0.016 0.000 1.191 271 T HN 1.345 nan 8.240 nan 0.000 0.508 272 A N 0.667 123.498 122.820 0.018 0.000 2.574 272 A HA 0.892 5.212 4.320 -0.001 0.000 0.297 272 A C -0.255 177.294 177.584 -0.057 0.000 1.062 272 A CA -0.644 51.402 52.037 0.015 0.000 0.686 272 A CB 1.095 20.137 19.000 0.070 0.000 1.285 272 A HN 1.757 nan 8.150 nan 0.000 0.403 273 A N 1.399 124.183 122.820 -0.060 0.000 2.454 273 A HA 0.599 4.918 4.320 -0.001 0.000 0.260 273 A C -0.316 177.070 177.584 -0.329 0.000 1.106 273 A CA 0.167 52.127 52.037 -0.127 0.000 0.780 273 A CB -0.478 18.489 19.000 -0.056 0.000 1.044 273 A HN 0.870 nan 8.150 nan 0.000 0.498 274 L N 2.383 123.301 121.223 -0.507 0.000 2.346 274 L HA 0.471 4.811 4.340 -0.001 0.000 0.276 274 L C -0.650 175.851 176.870 -0.615 0.000 1.006 274 L CA -0.831 53.357 54.840 -1.087 0.000 0.817 274 L CB 2.002 43.351 42.059 -1.183 0.000 1.272 274 L HN 0.673 nan 8.230 nan 0.000 0.421 275 D N 3.037 123.162 120.400 -0.458 0.000 2.462 275 D HA 0.284 4.923 4.640 -0.001 0.000 0.245 275 D C 0.665 177.059 176.300 0.157 0.000 1.122 275 D CA -0.414 53.569 54.000 -0.028 0.000 0.864 275 D CB 1.544 42.422 40.800 0.130 0.000 1.098 275 D HN 0.435 nan 8.370 nan 0.000 0.541 276 L N 2.215 123.464 121.223 0.045 0.000 2.265 276 L HA -0.098 4.241 4.340 -0.001 0.000 0.215 276 L C 1.078 178.060 176.870 0.187 0.000 1.117 276 L CA 0.768 55.690 54.840 0.136 0.000 0.782 276 L CB -0.007 42.068 42.059 0.026 0.000 0.914 276 L HN 0.325 nan 8.230 nan 0.000 0.441 277 D N -0.463 120.027 120.400 0.149 0.000 2.347 277 D HA -0.057 4.582 4.640 -0.001 0.000 0.215 277 D C 2.163 178.549 176.300 0.144 0.000 0.976 277 D CA 0.398 54.471 54.000 0.120 0.000 0.884 277 D CB 0.015 40.864 40.800 0.082 0.000 0.915 277 D HN 0.141 nan 8.370 nan 0.000 0.526 278 R N 0.112 120.748 120.500 0.226 0.000 2.235 278 R HA -0.002 4.337 4.340 -0.001 0.000 0.213 278 R C 2.025 178.364 176.300 0.066 0.000 1.059 278 R CA 0.152 56.349 56.100 0.162 0.000 0.997 278 R CB -0.869 29.578 30.300 0.245 0.000 0.884 278 R HN 0.268 nan 8.270 nan 0.000 0.462 279 C N 0.456 119.818 119.300 0.103 0.000 2.401 279 C HA -0.115 4.345 4.460 -0.001 0.000 0.276 279 C C 2.563 177.563 174.990 0.016 0.000 1.233 279 C CA 0.688 59.723 59.018 0.028 0.000 1.753 279 C CB -0.909 26.876 27.740 0.075 0.000 2.029 279 C HN 0.490 nan 8.230 nan 0.000 0.478 280 R N 0.871 121.394 120.500 0.038 0.000 2.139 280 R HA -0.179 4.160 4.340 -0.001 0.000 0.243 280 R C 2.013 178.385 176.300 0.119 0.000 1.145 280 R CA 1.465 57.592 56.100 0.045 0.000 0.976 280 R CB -0.436 29.897 30.300 0.055 0.000 0.866 280 R HN 0.693 nan 8.270 nan 0.000 0.449 281 E N 0.165 120.425 120.200 0.099 0.000 2.130 281 E HA -0.209 4.141 4.350 -0.001 0.000 0.196 281 E C 1.748 178.407 176.600 0.099 0.000 0.998 281 E CA 1.004 57.458 56.400 0.090 0.000 0.806 281 E CB 0.041 29.737 29.700 -0.007 0.000 0.738 281 E HN 0.199 nan 8.360 nan 0.000 0.459 282 L N -0.133 121.121 121.223 0.052 0.000 2.145 282 L HA 0.014 4.354 4.340 -0.001 0.000 0.201 282 L C 2.114 179.007 176.870 0.039 0.000 1.075 282 L CA 1.126 55.986 54.840 0.033 0.000 0.773 282 L CB -0.763 41.347 42.059 0.084 0.000 0.936 282 L HN 0.026 nan 8.230 nan 0.000 0.451 283 R N 0.263 120.755 120.500 -0.013 0.000 2.297 283 R HA 0.040 4.379 4.340 -0.001 0.000 0.197 283 R C 1.264 177.484 176.300 -0.132 0.000 0.943 283 R CA 0.262 56.287 56.100 -0.125 0.000 1.038 283 R CB 0.171 30.345 30.300 -0.210 0.000 0.957 283 R HN 0.483 nan 8.270 nan 0.000 0.484 284 E N -1.084 119.043 120.200 -0.122 0.000 2.498 284 E HA 0.070 4.420 4.350 -0.001 0.000 0.203 284 E C 0.442 176.732 176.600 -0.517 0.000 1.013 284 E CA 0.032 56.251 56.400 -0.302 0.000 0.927 284 E CB 0.546 30.039 29.700 -0.346 0.000 1.012 284 E HN 0.341 nan 8.360 nan 0.000 0.482 285 H N -0.458 118.606 119.070 -0.011 0.000 5.214 285 H HA 0.168 4.724 4.556 -0.001 0.000 0.090 285 H C 1.778 177.128 175.328 0.036 0.000 1.307 285 H CA -0.299 55.754 56.048 0.008 0.000 0.450 285 H CB -0.360 29.378 29.762 -0.040 0.000 1.651 285 H HN -0.047 nan 8.280 nan 0.000 0.136 286 I N 0.756 121.325 120.570 -0.000 0.000 2.361 286 I HA -0.204 3.965 4.170 -0.001 0.000 0.251 286 I C 0.186 176.154 176.117 -0.247 0.000 1.133 286 I CA 1.347 62.477 61.300 -0.284 0.000 1.413 286 I CB 0.137 37.793 38.000 -0.572 0.000 1.073 286 I HN 0.046 nan 8.210 nan 0.000 0.424 287 F N 0.934 120.938 119.950 0.088 0.000 2.942 287 F HA 0.303 4.829 4.527 -0.001 0.000 0.324 287 F C 0.304 176.141 175.800 0.062 0.000 1.265 287 F CA -1.167 56.912 58.000 0.132 0.000 1.255 287 F CB -0.936 38.090 39.000 0.044 0.000 1.048 287 F HN -0.033 nan 8.300 nan 0.000 0.512 288 N N 1.172 120.041 118.700 0.282 0.000 2.421 288 N HA -0.022 4.717 4.740 -0.001 0.000 0.260 288 N C 0.937 176.567 175.510 0.200 0.000 1.173 288 N CA 0.137 53.230 53.050 0.072 0.000 0.960 288 N CB 0.012 38.464 38.487 -0.059 0.000 1.273 288 N HN 0.033 nan 8.380 nan 0.000 0.497 289 F N 2.515 122.510 119.950 0.076 0.000 2.216 289 F HA -0.095 4.431 4.527 -0.001 0.000 0.300 289 F C 2.179 177.992 175.800 0.021 0.000 1.085 289 F CA 0.858 58.905 58.000 0.077 0.000 1.326 289 F CB -0.522 38.514 39.000 0.060 0.000 1.027 289 F HN 0.549 nan 8.300 nan 0.000 0.497 290 K N 0.547 121.038 120.400 0.152 0.000 2.062 290 K HA -0.042 4.277 4.320 -0.001 0.000 0.205 290 K C 2.222 178.805 176.600 -0.027 0.000 1.051 290 K CA 1.212 57.529 56.287 0.050 0.000 0.941 290 K CB -0.228 32.281 32.500 0.016 0.000 0.719 290 K HN 0.081 nan 8.250 nan 0.000 0.440 291 A N 0.366 123.102 122.820 -0.139 0.000 1.898 291 A HA -0.121 4.199 4.320 -0.001 0.000 0.216 291 A C 1.373 178.780 177.584 -0.295 0.000 1.181 291 A CA 1.650 53.492 52.037 -0.325 0.000 0.620 291 A CB -0.576 18.030 19.000 -0.657 0.000 0.819 291 A HN 0.596 nan 8.150 nan 0.000 0.442 292 H N -2.729 116.415 119.070 0.123 0.000 3.017 292 H HA 0.272 4.827 4.556 -0.001 0.000 0.255 292 H C 1.005 176.418 175.328 0.140 0.000 0.990 292 H CA -0.438 55.688 56.048 0.129 0.000 1.205 292 H CB 0.419 30.277 29.762 0.159 0.000 1.460 292 H HN 0.244 nan 8.280 nan 0.000 0.478 293 R N 1.680 122.331 120.500 0.253 0.000 2.643 293 R HA 0.046 4.385 4.340 -0.001 0.000 0.270 293 R C -0.327 176.015 176.300 0.070 0.000 1.061 293 R CA 0.222 56.431 56.100 0.182 0.000 1.107 293 R CB 0.468 30.817 30.300 0.083 0.000 0.999 293 R HN 0.207 nan 8.270 nan 0.000 0.460 294 Q N 3.855 123.623 119.800 -0.053 0.000 2.831 294 Q HA 0.181 4.520 4.340 -0.001 0.000 0.366 294 Q C -2.010 173.410 176.000 -0.966 0.000 0.899 294 Q CA -1.613 54.016 55.803 -0.290 0.000 0.987 294 Q CB 1.654 30.381 28.738 -0.018 0.000 1.382 294 Q HN 0.552 nan 8.270 nan 0.000 0.403 295 P HA -0.210 nan 4.420 nan 0.000 0.225 295 P C 1.300 178.306 177.300 -0.491 0.000 1.148 295 P CA 1.145 63.840 63.100 -0.675 0.000 0.779 295 P CB 0.295 31.877 31.700 -0.195 0.000 0.780 296 Q N 0.292 119.809 119.800 -0.471 0.000 2.181 296 Q HA -0.202 4.138 4.340 -0.001 0.000 0.205 296 Q C 0.860 176.546 176.000 -0.523 0.000 0.980 296 Q CA 1.797 57.325 55.803 -0.458 0.000 0.862 296 Q CB -1.612 26.817 28.738 -0.516 0.000 0.905 296 Q HN 0.453 nan 8.270 nan 0.000 0.429 297 H N -1.056 117.837 119.070 -0.294 0.000 2.529 297 H HA 0.145 4.700 4.556 -0.001 0.000 0.277 297 H C -0.071 175.311 175.328 0.090 0.000 1.004 297 H CA 0.045 56.033 56.048 -0.099 0.000 1.167 297 H CB 0.310 30.043 29.762 -0.050 0.000 1.445 297 H HN 0.201 nan 8.280 nan 0.000 0.554 298 Y N -1.145 119.186 120.300 0.052 0.000 2.555 298 Y HA 0.319 4.869 4.550 -0.001 0.000 0.259 298 Y C 2.097 178.009 175.900 0.020 0.000 1.179 298 Y CA -0.534 57.585 58.100 0.031 0.000 1.230 298 Y CB -0.201 38.261 38.460 0.003 0.000 1.146 298 Y HN 0.222 nan 8.280 nan 0.000 0.526 299 G N 0.501 109.380 108.800 0.132 0.000 2.450 299 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.220 299 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.220 299 G C 1.675 176.626 174.900 0.085 0.000 1.130 299 G CA 0.835 45.983 45.100 0.080 0.000 0.760 299 G HN 0.385 nan 8.290 nan 0.000 0.557 300 L N 0.852 122.130 121.223 0.090 0.000 2.131 300 L HA 0.053 4.392 4.340 -0.001 0.000 0.210 300 L C 2.606 179.529 176.870 0.088 0.000 1.092 300 L CA 1.146 56.032 54.840 0.077 0.000 0.759 300 L CB -0.283 41.820 42.059 0.072 0.000 0.903 300 L HN 0.293 nan 8.230 nan 0.000 0.435 301 I N -0.549 120.079 120.570 0.096 0.000 2.335 301 I HA -0.259 3.911 4.170 -0.001 0.000 0.251 301 I C 2.140 178.326 176.117 0.114 0.000 1.129 301 I CA 1.197 62.552 61.300 0.091 0.000 1.402 301 I CB -0.547 37.491 38.000 0.064 0.000 1.069 301 I HN 0.347 nan 8.210 nan 0.000 0.424 302 A N 0.032 122.926 122.820 0.123 0.000 2.275 302 A HA 0.103 4.423 4.320 -0.001 0.000 0.212 302 A C 0.640 178.350 177.584 0.210 0.000 1.201 302 A CA -0.110 52.024 52.037 0.161 0.000 0.843 302 A CB -0.375 18.708 19.000 0.139 0.000 0.873 302 A HN 0.323 nan 8.150 nan 0.000 0.492 303 E N -0.259 120.027 120.200 0.144 0.000 2.331 303 E HA 0.494 4.843 4.350 -0.001 0.000 0.272 303 E C -0.570 176.144 176.600 0.190 0.000 1.036 303 E CA -0.192 56.258 56.400 0.083 0.000 0.864 303 E CB 0.703 30.414 29.700 0.018 0.000 1.035 303 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 4.526 4.527 -0.001 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 0.013 0.000 1.145 304 F HN 0.000 nan 8.300 nan 0.000 0.574