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 2ggk_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 RQPQHYGLIC 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 0.000 176.270 176.300 -0.050 0.000 0.893 3 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 3 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 4 Q N 0.778 120.543 119.800 -0.057 0.000 2.365 4 Q HA 0.762 5.101 4.340 -0.001 0.000 0.269 4 Q C -0.306 175.637 176.000 -0.094 0.000 1.061 4 Q CA -0.437 55.312 55.803 -0.091 0.000 0.816 4 Q CB 3.014 31.716 28.738 -0.061 0.000 1.325 4 Q HN 0.123 nan 8.270 nan 0.000 0.446 5 M N -0.607 118.910 119.600 -0.138 0.000 2.924 5 M HA 0.629 5.108 4.480 -0.001 0.000 0.271 5 M C -1.599 174.631 176.300 -0.117 0.000 1.280 5 M CA -1.082 54.154 55.300 -0.106 0.000 0.813 5 M CB 1.568 34.103 32.600 -0.107 0.000 1.658 5 M HN 0.328 nan 8.290 nan 0.000 0.467 6 I N 2.887 123.418 120.570 -0.066 0.000 2.355 6 I HA 0.431 4.600 4.170 -0.001 0.000 0.288 6 I C -1.040 175.063 176.117 -0.023 0.000 0.999 6 I CA -0.578 60.689 61.300 -0.055 0.000 1.163 6 I CB 1.199 39.185 38.000 -0.024 0.000 1.316 6 I HN 0.613 nan 8.210 nan 0.000 0.454 7 L N 6.352 127.549 121.223 -0.043 0.000 2.334 7 L HA 0.818 5.157 4.340 -0.001 0.000 0.277 7 L C -0.017 176.874 176.870 0.035 0.000 1.075 7 L CA -0.026 54.825 54.840 0.017 0.000 0.804 7 L CB 1.392 43.435 42.059 -0.027 0.000 1.174 7 L HN 0.749 nan 8.230 nan 0.000 0.438 8 A N 3.984 126.836 122.820 0.054 0.000 2.469 8 A HA 0.838 5.158 4.320 -0.001 0.000 0.299 8 A C -1.592 175.983 177.584 -0.016 0.000 1.098 8 A CA -0.573 51.468 52.037 0.005 0.000 0.737 8 A CB 1.817 20.792 19.000 -0.041 0.000 1.312 8 A HN 0.454 nan 8.150 nan 0.000 0.414 9 V N 0.589 120.490 119.914 -0.022 0.000 2.487 9 V HA 0.633 4.752 4.120 -0.001 0.000 0.298 9 V C 0.567 176.614 176.094 -0.079 0.000 1.028 9 V CA -0.002 62.276 62.300 -0.036 0.000 0.860 9 V CB 1.929 33.794 31.823 0.070 0.000 0.991 9 V HN 1.267 nan 8.190 nan 0.000 0.427 10 G N 3.795 112.480 108.800 -0.193 0.000 2.741 10 G HA2 0.385 4.344 3.960 -0.001 0.000 0.336 10 G HA3 0.385 4.344 3.960 -0.001 0.000 0.336 10 G C -0.242 174.729 174.900 0.117 0.000 1.022 10 G CA -0.287 44.784 45.100 -0.048 0.000 1.193 10 G HN 0.676 nan 8.290 nan 0.000 0.455 11 Q N 1.877 121.729 119.800 0.086 0.000 2.352 11 Q HA 0.188 4.527 4.340 -0.001 0.000 0.260 11 Q C -0.340 175.705 176.000 0.075 0.000 0.976 11 Q CA 0.103 55.948 55.803 0.069 0.000 0.881 11 Q CB 0.808 29.578 28.738 0.054 0.000 1.235 11 Q HN 0.529 nan 8.270 nan 0.000 0.419 12 Q N 1.982 121.808 119.800 0.043 0.000 2.293 12 Q HA 0.443 4.782 4.340 -0.001 0.000 0.261 12 Q C -0.055 175.952 176.000 0.010 0.000 0.960 12 Q CA -0.565 55.260 55.803 0.037 0.000 0.882 12 Q CB 1.886 30.646 28.738 0.036 0.000 1.275 12 Q HN 0.867 nan 8.270 nan 0.000 0.445 13 G N 2.811 111.623 108.800 0.020 0.000 2.683 13 G HA2 0.244 4.203 3.960 -0.001 0.000 0.260 13 G HA3 0.244 4.203 3.960 -0.001 0.000 0.260 13 G C -2.409 172.504 174.900 0.022 0.000 1.238 13 G CA -0.897 44.213 45.100 0.016 0.000 0.934 13 G HN 0.339 nan 8.290 nan 0.000 0.534 14 P HA 0.150 nan 4.420 nan 0.000 0.268 14 P C -0.447 176.897 177.300 0.073 0.000 1.208 14 P CA 0.292 63.422 63.100 0.049 0.000 0.777 14 P CB 0.590 32.323 31.700 0.054 0.000 0.875 15 I N 1.116 121.750 120.570 0.106 0.000 2.382 15 I HA 0.417 4.587 4.170 -0.001 0.000 0.286 15 I C 0.452 176.679 176.117 0.184 0.000 1.002 15 I CA -0.977 60.403 61.300 0.133 0.000 1.135 15 I CB 1.559 39.646 38.000 0.145 0.000 1.288 15 I HN 0.304 nan 8.210 nan 0.000 0.448 16 A N 5.401 128.321 122.820 0.167 0.000 2.425 16 A HA 0.225 4.544 4.320 -0.001 0.000 0.242 16 A C 1.462 179.196 177.584 0.251 0.000 1.077 16 A CA -0.201 51.955 52.037 0.199 0.000 0.781 16 A CB 0.303 19.389 19.000 0.145 0.000 1.020 16 A HN 0.935 nan 8.150 nan 0.000 0.494 17 R N 1.123 121.808 120.500 0.309 0.000 2.139 17 R HA -0.156 4.183 4.340 -0.001 0.000 0.243 17 R C 1.557 177.977 176.300 0.199 0.000 1.145 17 R CA 2.255 58.554 56.100 0.331 0.000 0.976 17 R CB -0.280 30.174 30.300 0.257 0.000 0.866 17 R HN 0.749 nan 8.270 nan 0.000 0.449 18 A N -0.106 122.794 122.820 0.133 0.000 2.238 18 A HA 0.066 4.385 4.320 -0.001 0.000 0.210 18 A C 0.422 178.044 177.584 0.063 0.000 1.179 18 A CA -0.200 51.882 52.037 0.074 0.000 0.827 18 A CB -0.143 18.889 19.000 0.053 0.000 0.856 18 A HN 0.468 nan 8.150 nan 0.000 0.488 19 E N 1.754 122.007 120.200 0.088 0.000 2.324 19 E HA 0.239 4.588 4.350 -0.001 0.000 0.271 19 E C 0.226 176.858 176.600 0.052 0.000 1.028 19 E CA 0.041 56.481 56.400 0.067 0.000 0.890 19 E CB 0.540 30.290 29.700 0.083 0.000 1.004 19 E HN 0.454 nan 8.360 nan 0.000 0.431 20 T N 1.709 116.277 114.554 0.024 0.000 2.882 20 T HA 0.208 4.557 4.350 -0.001 0.000 0.287 20 T C 1.110 175.814 174.700 0.007 0.000 1.014 20 T CA -0.599 61.504 62.100 0.005 0.000 1.049 20 T CB 1.335 70.196 68.868 -0.011 0.000 1.001 20 T HN 0.572 nan 8.240 nan 0.000 0.525 21 R N 0.179 120.676 120.500 -0.004 0.000 2.127 21 R HA -0.131 4.208 4.340 -0.001 0.000 0.238 21 R C 2.452 178.742 176.300 -0.017 0.000 1.134 21 R CA 1.775 57.873 56.100 -0.004 0.000 0.975 21 R CB -0.210 30.082 30.300 -0.013 0.000 0.865 21 R HN 0.890 nan 8.270 nan 0.000 0.447 22 E N 0.615 120.803 120.200 -0.020 0.000 2.047 22 E HA -0.230 4.119 4.350 -0.001 0.000 0.191 22 E C 1.841 178.426 176.600 -0.025 0.000 0.987 22 E CA 1.165 57.550 56.400 -0.025 0.000 0.799 22 E CB 0.131 29.818 29.700 -0.023 0.000 0.752 22 E HN 0.397 nan 8.360 nan 0.000 0.449 23 Q N -0.073 119.719 119.800 -0.014 0.000 2.135 23 Q HA -0.153 4.186 4.340 -0.001 0.000 0.204 23 Q C 2.307 178.297 176.000 -0.016 0.000 0.981 23 Q CA 1.614 57.411 55.803 -0.010 0.000 0.856 23 Q CB 0.084 28.824 28.738 0.004 0.000 0.902 23 Q HN 0.225 nan 8.270 nan 0.000 0.425 24 V N -0.025 119.881 119.914 -0.014 0.000 2.453 24 V HA -0.186 3.933 4.120 -0.001 0.000 0.247 24 V C 2.162 178.209 176.094 -0.078 0.000 1.048 24 V CA 1.221 63.505 62.300 -0.028 0.000 1.049 24 V CB -0.291 31.530 31.823 -0.004 0.000 0.672 24 V HN 0.174 nan 8.190 nan 0.000 0.457 25 V N 1.026 120.892 119.914 -0.081 0.000 2.515 25 V HA -0.138 3.981 4.120 -0.001 0.000 0.250 25 V C 2.596 178.621 176.094 -0.115 0.000 1.058 25 V CA 1.985 64.212 62.300 -0.121 0.000 1.064 25 V CB -1.300 30.469 31.823 -0.089 0.000 0.675 25 V HN 0.602 nan 8.190 nan 0.000 0.461 26 G N 0.055 108.811 108.800 -0.073 0.000 2.433 26 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.216 26 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.216 26 G C 1.723 176.587 174.900 -0.060 0.000 1.186 26 G CA 0.772 45.838 45.100 -0.057 0.000 0.779 26 G HN 0.419 nan 8.290 nan 0.000 0.543 27 R N -0.209 120.257 120.500 -0.055 0.000 2.103 27 R HA -0.004 4.335 4.340 -0.001 0.000 0.242 27 R C 2.642 178.894 176.300 -0.079 0.000 1.142 27 R CA 1.122 57.193 56.100 -0.047 0.000 0.960 27 R CB -0.458 29.823 30.300 -0.031 0.000 0.858 27 R HN 0.339 nan 8.270 nan 0.000 0.439 28 L N 0.345 121.468 121.223 -0.167 0.000 2.056 28 L HA -0.172 4.167 4.340 -0.001 0.000 0.207 28 L C 2.325 179.080 176.870 -0.191 0.000 1.078 28 L CA 1.104 55.760 54.840 -0.307 0.000 0.749 28 L CB -0.443 41.262 42.059 -0.591 0.000 0.901 28 L HN 0.198 nan 8.230 nan 0.000 0.433 29 L N -0.371 120.758 121.223 -0.157 0.000 2.043 29 L HA -0.287 4.052 4.340 -0.001 0.000 0.212 29 L C 2.245 179.089 176.870 -0.043 0.000 1.075 29 L CA 1.250 56.031 54.840 -0.098 0.000 0.752 29 L CB -0.739 41.273 42.059 -0.078 0.000 0.891 29 L HN 0.311 nan 8.230 nan 0.000 0.432 30 D N -0.253 120.129 120.400 -0.030 0.000 2.117 30 D HA -0.170 4.469 4.640 -0.001 0.000 0.197 30 D C 2.363 178.676 176.300 0.021 0.000 0.987 30 D CA 1.343 55.341 54.000 -0.004 0.000 0.829 30 D CB -0.123 40.676 40.800 -0.002 0.000 0.961 30 D HN 0.329 nan 8.370 nan 0.000 0.460 31 M N -0.047 119.582 119.600 0.049 0.000 2.159 31 M HA -0.097 4.382 4.480 -0.001 0.000 0.263 31 M C 2.344 178.700 176.300 0.093 0.000 1.063 31 M CA 0.786 56.147 55.300 0.100 0.000 1.110 31 M CB -0.168 32.560 32.600 0.214 0.000 1.374 31 M HN 0.011 nan 8.290 nan 0.000 0.411 32 L N 0.074 121.356 121.223 0.099 0.000 2.012 32 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 32 L C 2.931 179.811 176.870 0.016 0.000 1.073 32 L CA 2.076 56.948 54.840 0.053 0.000 0.748 32 L CB -0.620 41.442 42.059 0.006 0.000 0.891 32 L HN 0.473 nan 8.230 nan 0.000 0.431 33 T N -3.097 111.463 114.554 0.010 0.000 2.904 33 T HA -0.192 4.157 4.350 -0.001 0.000 0.267 33 T C 1.783 176.489 174.700 0.009 0.000 1.059 33 T CA 1.256 63.359 62.100 0.005 0.000 1.137 33 T CB -0.432 68.437 68.868 0.001 0.000 0.879 33 T HN 0.313 nan 8.240 nan 0.000 0.467 34 N N 1.654 120.362 118.700 0.014 0.000 2.149 34 N HA -0.106 4.633 4.740 -0.001 0.000 0.188 34 N C 2.190 177.706 175.510 0.011 0.000 1.019 34 N CA 1.576 54.635 53.050 0.015 0.000 0.857 34 N CB -0.480 38.020 38.487 0.021 0.000 0.997 34 N HN 0.607 nan 8.380 nan 0.000 0.426 35 A N 0.958 123.782 122.820 0.007 0.000 1.877 35 A HA 0.030 4.349 4.320 -0.001 0.000 0.216 35 A C 2.467 180.051 177.584 -0.001 0.000 1.186 35 A CA 1.888 53.923 52.037 -0.004 0.000 0.620 35 A CB -1.027 17.959 19.000 -0.023 0.000 0.822 35 A HN 0.441 nan 8.150 nan 0.000 0.443 36 A N 0.411 123.232 122.820 0.002 0.000 1.908 36 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 36 A C 2.517 180.105 177.584 0.006 0.000 1.181 36 A CA 2.609 54.648 52.037 0.004 0.000 0.627 36 A CB -1.142 17.861 19.000 0.005 0.000 0.818 36 A HN 1.162 nan 8.150 nan 0.000 0.445 37 S N -0.354 115.349 115.700 0.006 0.000 2.440 37 S HA -0.142 4.327 4.470 -0.001 0.000 0.238 37 S C 1.499 176.103 174.600 0.007 0.000 1.010 37 S CA 1.327 59.531 58.200 0.007 0.000 0.972 37 S CB -0.324 62.881 63.200 0.008 0.000 0.774 37 S HN 0.609 nan 8.310 nan 0.000 0.501 38 R N 0.344 120.848 120.500 0.006 0.000 2.552 38 R HA 0.389 4.728 4.340 -0.001 0.000 0.314 38 R C 1.168 177.471 176.300 0.004 0.000 1.041 38 R CA 0.309 56.413 56.100 0.006 0.000 1.076 38 R CB 0.251 30.556 30.300 0.008 0.000 1.290 38 R HN 0.477 nan 8.270 nan 0.000 0.563 39 G N 0.661 109.463 108.800 0.004 0.000 2.147 39 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.244 39 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.244 39 G C 0.130 175.032 174.900 0.003 0.000 1.005 39 G CA -0.067 45.035 45.100 0.003 0.000 0.713 39 G HN 0.171 nan 8.290 nan 0.000 0.515 40 V N 0.147 120.064 119.914 0.004 0.000 2.555 40 V HA 0.254 4.373 4.120 -0.001 0.000 0.286 40 V C 1.320 177.426 176.094 0.020 0.000 1.044 40 V CA 0.826 63.130 62.300 0.007 0.000 1.026 40 V CB 1.343 33.163 31.823 -0.005 0.000 0.981 40 V HN 0.475 nan 8.190 nan 0.000 0.480 41 N N 3.001 121.727 118.700 0.043 0.000 2.368 41 N HA 0.242 4.981 4.740 -0.001 0.000 0.178 41 N C -0.516 175.082 175.510 0.147 0.000 1.076 41 N CA 0.184 53.278 53.050 0.073 0.000 0.889 41 N CB 0.567 39.091 38.487 0.062 0.000 1.040 41 N HN 0.564 nan 8.380 nan 0.000 0.463 42 F N 0.811 120.742 119.950 -0.031 0.000 2.604 42 F HA 0.490 5.016 4.527 -0.002 0.000 0.316 42 F C -1.912 173.851 175.800 -0.062 0.000 1.136 42 F CA -1.113 56.870 58.000 -0.029 0.000 0.989 42 F CB 1.497 40.474 39.000 -0.038 0.000 1.258 42 F HN -0.269 nan 8.300 nan 0.000 0.451 43 I N 6.633 126.973 120.570 -0.383 0.000 2.466 43 I HA 0.600 4.769 4.170 -0.001 0.000 0.289 43 I C -1.480 174.361 176.117 -0.460 0.000 1.026 43 I CA -0.727 60.358 61.300 -0.359 0.000 1.078 43 I CB 1.509 39.196 38.000 -0.522 0.000 1.249 43 I HN 0.350 nan 8.210 nan 0.000 0.429 44 V N 8.206 127.992 119.914 -0.213 0.000 2.461 44 V HA 0.315 4.434 4.120 -0.001 0.000 0.275 44 V C -0.185 175.728 176.094 -0.301 0.000 1.047 44 V CA 0.015 62.257 62.300 -0.096 0.000 0.955 44 V CB 0.637 32.513 31.823 0.088 0.000 0.988 44 V HN 0.464 nan 8.190 nan 0.000 0.471 45 F N 5.697 125.689 119.950 0.070 0.000 2.450 45 F HA 0.615 5.141 4.527 -0.002 0.000 0.328 45 F C -1.876 173.953 175.800 0.047 0.000 1.068 45 F CA -2.575 55.449 58.000 0.039 0.000 1.007 45 F CB 0.851 39.859 39.000 0.014 0.000 1.251 45 F HN 0.308 nan 8.300 nan 0.000 0.492 46 P HA 0.035 nan 4.420 nan 0.000 0.273 46 P C -0.874 176.504 177.300 0.130 0.000 1.250 46 P CA -0.525 62.643 63.100 0.113 0.000 0.793 46 P CB 0.395 32.123 31.700 0.046 0.000 1.011 47 E N 1.495 121.750 120.200 0.092 0.000 2.376 47 E HA 0.062 4.411 4.350 -0.001 0.000 0.266 47 E C -0.191 176.497 176.600 0.147 0.000 1.009 47 E CA -0.293 56.177 56.400 0.116 0.000 0.902 47 E CB -0.293 29.480 29.700 0.123 0.000 0.972 47 E HN 0.331 nan 8.360 nan 0.000 0.439 48 L N 2.940 124.267 121.223 0.174 0.000 3.823 48 L HA -0.301 4.038 4.340 -0.001 0.000 0.525 48 L C 0.778 177.785 176.870 0.228 0.000 1.247 48 L CA 0.414 55.395 54.840 0.235 0.000 0.776 48 L CB -1.382 40.846 42.059 0.281 0.000 1.443 48 L HN 0.657 nan 8.230 nan 0.000 0.831 49 A N 0.040 122.979 122.820 0.199 0.000 2.238 49 A HA 0.286 4.605 4.320 -0.001 0.000 0.208 49 A C 1.724 179.371 177.584 0.106 0.000 1.177 49 A CA 0.647 52.763 52.037 0.133 0.000 0.804 49 A CB 0.031 19.093 19.000 0.104 0.000 0.823 49 A HN 0.614 nan 8.150 nan 0.000 0.482 50 L N -0.408 120.910 121.223 0.158 0.000 2.513 50 L HA 0.142 4.481 4.340 -0.001 0.000 0.222 50 L C 0.976 177.945 176.870 0.166 0.000 1.096 50 L CA 0.856 55.771 54.840 0.125 0.000 0.857 50 L CB 0.213 42.345 42.059 0.122 0.000 1.026 50 L HN 0.498 nan 8.230 nan 0.000 0.469 51 T N -5.501 109.202 114.554 0.249 0.000 2.864 51 T HA 0.275 4.624 4.350 -0.001 0.000 0.299 51 T C -0.107 174.813 174.700 0.365 0.000 1.166 51 T CA -0.517 61.789 62.100 0.343 0.000 1.007 51 T CB 2.042 71.215 68.868 0.509 0.000 1.219 51 T HN -0.172 nan 8.240 nan 0.000 0.506 52 T N 0.248 115.056 114.554 0.423 0.000 2.724 52 T HA 0.234 4.583 4.350 -0.001 0.000 0.324 52 T C -0.462 174.459 174.700 0.368 0.000 1.071 52 T CA -0.289 62.048 62.100 0.395 0.000 1.061 52 T CB -0.350 68.820 68.868 0.503 0.000 0.990 52 T HN 0.489 nan 8.240 nan 0.000 0.543 53 F N 5.118 125.102 119.950 0.058 0.000 2.619 53 F HA 0.265 4.792 4.527 -0.001 0.000 0.350 53 F C 0.768 176.383 175.800 -0.308 0.000 1.259 53 F CA -1.767 56.158 58.000 -0.125 0.000 1.204 53 F CB -0.935 37.989 39.000 -0.128 0.000 1.556 53 F HN 0.616 nan 8.300 nan 0.000 0.650 54 F N 3.058 122.716 119.950 -0.487 0.000 2.216 54 F HA 0.083 4.609 4.527 -0.001 0.000 0.300 54 F C -1.097 174.514 175.800 -0.316 0.000 1.085 54 F CA 0.008 57.764 58.000 -0.408 0.000 1.326 54 F CB -2.567 35.916 39.000 -0.861 0.000 1.027 54 F HN 0.180 nan 8.300 nan 0.000 0.497 55 P HA -0.200 nan 4.420 nan 0.000 0.227 55 P C 1.054 178.271 177.300 -0.138 0.000 1.145 55 P CA 1.726 64.595 63.100 -0.385 0.000 0.769 55 P CB -0.371 30.869 31.700 -0.765 0.000 0.769 56 R N -2.158 118.145 120.500 -0.329 0.000 2.236 56 R HA -0.017 4.322 4.340 -0.001 0.000 0.208 56 R C 0.315 176.439 176.300 -0.294 0.000 1.036 56 R CA 0.420 56.383 56.100 -0.228 0.000 1.001 56 R CB -0.165 29.950 30.300 -0.308 0.000 0.896 56 R HN 0.098 nan 8.270 nan 0.000 0.464 57 W N 1.213 122.513 121.300 0.000 0.000 2.627 57 W HA 0.307 4.966 4.660 -0.001 0.000 0.339 57 W C -0.280 176.105 176.519 -0.225 0.000 1.058 57 W CA -1.242 55.970 57.345 -0.221 0.000 1.223 57 W CB 0.551 29.678 29.460 -0.556 0.000 1.389 57 W HN 0.023 nan 8.180 nan 0.000 0.541 58 H N 2.265 121.361 119.070 0.042 0.000 2.668 58 H HA 0.259 4.814 4.556 -0.002 0.000 0.303 58 H C -1.405 173.853 175.328 -0.117 0.000 1.074 58 H CA 0.096 56.200 56.048 0.094 0.000 1.406 58 H CB 0.331 30.192 29.762 0.166 0.000 1.442 58 H HN 0.171 nan 8.280 nan 0.000 0.482 59 F N 2.764 122.607 119.950 -0.178 0.000 2.421 59 F HA 0.112 4.638 4.527 -0.002 0.000 0.337 59 F C 1.626 177.223 175.800 -0.340 0.000 1.105 59 F CA -0.371 57.526 58.000 -0.172 0.000 1.049 59 F CB 2.176 41.127 39.000 -0.081 0.000 1.139 59 F HN 0.590 nan 8.300 nan 0.000 0.479 60 T N -3.148 111.413 114.554 0.011 0.000 2.978 60 T HA 0.049 4.398 4.350 -0.001 0.000 0.248 60 T C 0.163 174.887 174.700 0.040 0.000 1.018 60 T CA -0.074 62.035 62.100 0.015 0.000 1.026 60 T CB -0.018 68.887 68.868 0.060 0.000 1.032 60 T HN 0.423 nan 8.240 nan 0.000 0.485 61 D N 1.368 121.804 120.400 0.059 0.000 2.277 61 D HA 0.191 4.830 4.640 -0.001 0.000 0.249 61 D C 0.831 177.127 176.300 -0.008 0.000 1.134 61 D CA -0.214 53.800 54.000 0.023 0.000 0.863 61 D CB 1.526 42.340 40.800 0.023 0.000 1.143 61 D HN 0.198 nan 8.370 nan 0.000 0.458 62 E N 2.403 122.578 120.200 -0.041 0.000 2.076 62 E HA -0.083 4.266 4.350 -0.001 0.000 0.190 62 E C 1.657 178.178 176.600 -0.131 0.000 0.979 62 E CA 0.592 56.941 56.400 -0.084 0.000 0.807 62 E CB 0.133 29.787 29.700 -0.076 0.000 0.761 62 E HN 0.650 nan 8.360 nan 0.000 0.454 63 A N 1.508 124.263 122.820 -0.109 0.000 1.933 63 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 63 A C 2.006 179.491 177.584 -0.165 0.000 1.175 63 A CA 1.586 53.546 52.037 -0.127 0.000 0.628 63 A CB -0.430 18.511 19.000 -0.098 0.000 0.814 63 A HN 0.254 nan 8.150 nan 0.000 0.444 64 E N -0.282 119.829 120.200 -0.148 0.000 2.106 64 E HA -0.154 4.195 4.350 -0.001 0.000 0.192 64 E C 1.970 178.386 176.600 -0.306 0.000 0.984 64 E CA 1.043 57.338 56.400 -0.176 0.000 0.806 64 E CB -0.182 29.490 29.700 -0.046 0.000 0.750 64 E HN 0.641 nan 8.360 nan 0.000 0.458 65 L N 0.870 121.853 121.223 -0.399 0.000 2.093 65 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 65 L C 1.492 178.187 176.870 -0.291 0.000 1.085 65 L CA 1.572 56.050 54.840 -0.603 0.000 0.755 65 L CB -0.106 41.644 42.059 -0.516 0.000 0.904 65 L HN 0.075 nan 8.230 nan 0.000 0.435 66 D N -0.475 119.775 120.400 -0.251 0.000 2.183 66 D HA -0.142 4.497 4.640 -0.001 0.000 0.203 66 D C 2.446 178.701 176.300 -0.075 0.000 0.969 66 D CA 1.387 55.265 54.000 -0.202 0.000 0.842 66 D CB -0.045 40.621 40.800 -0.222 0.000 0.957 66 D HN 0.469 nan 8.370 nan 0.000 0.484 67 S N -0.104 115.457 115.700 -0.232 0.000 2.440 67 S HA -0.184 4.285 4.470 -0.001 0.000 0.240 67 S C 1.774 176.152 174.600 -0.370 0.000 1.014 67 S CA 0.624 58.626 58.200 -0.330 0.000 0.980 67 S CB -0.904 62.000 63.200 -0.493 0.000 0.775 67 S HN 0.213 nan 8.310 nan 0.000 0.499 68 F N 0.547 120.328 119.950 -0.282 0.000 2.748 68 F HA 0.311 4.838 4.527 -0.001 0.000 0.299 68 F C 0.516 176.115 175.800 -0.335 0.000 1.154 68 F CA -0.244 57.483 58.000 -0.456 0.000 1.446 68 F CB -0.203 38.059 39.000 -1.230 0.000 1.112 68 F HN 0.149 nan 8.300 nan 0.000 0.584 69 Y N 0.099 120.364 120.300 -0.059 0.000 2.496 69 Y HA 0.398 4.948 4.550 -0.001 0.000 0.331 69 Y C 0.333 176.285 175.900 0.087 0.000 1.140 69 Y CA -1.741 56.403 58.100 0.073 0.000 1.166 69 Y CB 0.619 39.102 38.460 0.040 0.000 1.249 69 Y HN -0.212 nan 8.280 nan 0.000 0.479 70 E N 0.369 120.770 120.200 0.334 0.000 2.156 70 E HA 0.199 4.548 4.350 -0.001 0.000 0.279 70 E C 0.302 177.030 176.600 0.214 0.000 0.965 70 E CA -0.185 56.344 56.400 0.215 0.000 0.789 70 E CB 1.354 31.159 29.700 0.174 0.000 1.098 70 E HN 0.763 nan 8.360 nan 0.000 0.397 71 T N -0.749 113.872 114.554 0.113 0.000 3.081 71 T HA 0.087 4.436 4.350 -0.001 0.000 0.250 71 T C 0.364 175.100 174.700 0.060 0.000 1.100 71 T CA 0.016 62.167 62.100 0.086 0.000 1.038 71 T CB 0.017 68.907 68.868 0.036 0.000 0.962 71 T HN 0.536 nan 8.240 nan 0.000 0.516 72 E N 0.097 120.317 120.200 0.035 0.000 2.412 72 E HA 0.627 4.976 4.350 -0.001 0.000 0.279 72 E C -1.559 174.996 176.600 -0.075 0.000 0.984 72 E CA -1.323 55.071 56.400 -0.010 0.000 0.788 72 E CB 1.512 31.187 29.700 -0.041 0.000 1.277 72 E HN 0.049 nan 8.360 nan 0.000 0.455 73 M N 2.531 122.062 119.600 -0.115 0.000 2.122 73 M HA 0.386 4.865 4.480 -0.001 0.000 0.269 73 M C -2.911 173.196 176.300 -0.322 0.000 0.954 73 M CA -2.174 52.991 55.300 -0.226 0.000 0.998 73 M CB 1.732 34.207 32.600 -0.209 0.000 1.755 73 M HN 0.471 nan 8.290 nan 0.000 0.459 74 P HA 0.492 nan 4.420 nan 0.000 0.284 74 P C 0.074 177.217 177.300 -0.263 0.000 1.253 74 P CA -0.202 62.607 63.100 -0.485 0.000 0.800 74 P CB 1.095 32.297 31.700 -0.829 0.000 0.961 75 G N 3.064 111.763 108.800 -0.168 0.000 2.616 75 G HA2 0.243 4.202 3.960 -0.001 0.000 0.268 75 G HA3 0.243 4.202 3.960 -0.001 0.000 0.268 75 G C -1.401 173.440 174.900 -0.098 0.000 1.213 75 G CA -1.094 43.940 45.100 -0.110 0.000 0.926 75 G HN 0.326 nan 8.290 nan 0.000 0.523 76 P HA -0.096 nan 4.420 nan 0.000 0.220 76 P C 1.827 179.101 177.300 -0.043 0.000 1.148 76 P CA 0.720 63.786 63.100 -0.057 0.000 0.803 76 P CB 0.073 31.745 31.700 -0.047 0.000 0.782 77 V N -0.297 119.591 119.914 -0.042 0.000 2.548 77 V HA -0.115 4.004 4.120 -0.001 0.000 0.249 77 V C 2.560 178.638 176.094 -0.025 0.000 1.055 77 V CA 1.457 63.737 62.300 -0.034 0.000 1.065 77 V CB -0.882 30.920 31.823 -0.035 0.000 0.681 77 V HN -0.039 nan 8.190 nan 0.000 0.462 78 V N -0.498 119.403 119.914 -0.022 0.000 3.506 78 V HA 0.047 4.166 4.120 -0.001 0.000 0.263 78 V C 2.359 178.507 176.094 0.091 0.000 1.203 78 V CA 0.800 63.114 62.300 0.024 0.000 1.133 78 V CB -0.558 31.285 31.823 0.033 0.000 0.802 78 V HN 0.401 nan 8.190 nan 0.000 0.459 79 R N 0.982 121.490 120.500 0.013 0.000 2.105 79 R HA -0.154 4.185 4.340 -0.001 0.000 0.239 79 R C -0.286 176.070 176.300 0.093 0.000 1.135 79 R CA 1.850 57.961 56.100 0.019 0.000 0.967 79 R CB -1.110 29.163 30.300 -0.045 0.000 0.861 79 R HN 0.411 nan 8.270 nan 0.000 0.442 80 P HA -0.190 nan 4.420 nan 0.000 0.216 80 P C 1.092 178.406 177.300 0.024 0.000 1.150 80 P CA 0.971 64.087 63.100 0.027 0.000 0.843 80 P CB -0.036 31.659 31.700 -0.008 0.000 0.787 81 L N -2.071 119.162 121.223 0.018 0.000 2.056 81 L HA -0.082 4.257 4.340 -0.001 0.000 0.207 81 L C 2.080 178.906 176.870 -0.073 0.000 1.078 81 L CA 1.828 56.594 54.840 -0.124 0.000 0.749 81 L CB -1.233 40.666 42.059 -0.267 0.000 0.901 81 L HN -0.171 nan 8.230 nan 0.000 0.433 82 F N 0.318 120.271 119.950 0.006 0.000 2.098 82 F HA -0.113 4.413 4.527 -0.001 0.000 0.294 82 F C 2.472 178.330 175.800 0.096 0.000 1.107 82 F CA 1.652 59.749 58.000 0.161 0.000 1.234 82 F CB -0.641 38.446 39.000 0.145 0.000 1.002 82 F HN 0.115 nan 8.300 nan 0.000 0.472 83 E N -0.407 119.932 120.200 0.231 0.000 2.038 83 E HA -0.202 4.147 4.350 -0.001 0.000 0.195 83 E C 2.148 178.797 176.600 0.082 0.000 1.000 83 E CA 2.135 58.611 56.400 0.128 0.000 0.803 83 E CB -0.416 29.332 29.700 0.080 0.000 0.750 83 E HN 0.277 nan 8.360 nan 0.000 0.448 84 T N 0.721 115.302 114.554 0.046 0.000 2.684 84 T HA -0.203 4.146 4.350 -0.001 0.000 0.267 84 T C 1.981 176.694 174.700 0.021 0.000 1.036 84 T CA 1.326 63.435 62.100 0.015 0.000 1.148 84 T CB -0.365 68.491 68.868 -0.020 0.000 0.863 84 T HN 0.287 nan 8.240 nan 0.000 0.436 85 A N 1.410 124.241 122.820 0.018 0.000 1.948 85 A HA 0.045 4.364 4.320 -0.001 0.000 0.220 85 A C 2.613 180.251 177.584 0.089 0.000 1.177 85 A CA 2.001 54.071 52.037 0.054 0.000 0.636 85 A CB -1.067 18.007 19.000 0.123 0.000 0.815 85 A HN 0.532 nan 8.150 nan 0.000 0.449 86 A N 0.357 123.240 122.820 0.104 0.000 1.873 86 A HA -0.156 4.163 4.320 -0.001 0.000 0.215 86 A C 1.859 179.479 177.584 0.059 0.000 1.186 86 A CA 1.578 53.668 52.037 0.089 0.000 0.616 86 A CB -0.562 18.500 19.000 0.104 0.000 0.823 86 A HN 0.684 nan 8.150 nan 0.000 0.442 87 E N 0.010 120.239 120.200 0.048 0.000 2.274 87 E HA 0.023 4.372 4.350 -0.001 0.000 0.194 87 E C 1.573 178.190 176.600 0.028 0.000 0.996 87 E CA 0.621 57.041 56.400 0.034 0.000 0.840 87 E CB -0.225 29.492 29.700 0.027 0.000 0.772 87 E HN 0.580 nan 8.360 nan 0.000 0.491 88 L N 0.164 121.405 121.223 0.029 0.000 2.418 88 L HA 0.134 4.473 4.340 -0.001 0.000 0.218 88 L C 1.237 178.123 176.870 0.027 0.000 1.125 88 L CA 0.419 55.273 54.840 0.023 0.000 0.835 88 L CB -0.154 41.915 42.059 0.017 0.000 0.953 88 L HN 0.356 nan 8.230 nan 0.000 0.454 89 G N 1.477 110.298 108.800 0.036 0.000 2.198 89 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.257 89 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.257 89 G C -0.012 174.913 174.900 0.041 0.000 1.042 89 G CA -0.062 45.061 45.100 0.038 0.000 0.791 89 G HN 0.321 nan 8.290 nan 0.000 0.502 90 I N 1.047 121.642 120.570 0.042 0.000 2.382 90 I HA 0.522 4.691 4.170 -0.001 0.000 0.286 90 I C 1.114 177.247 176.117 0.026 0.000 1.002 90 I CA -0.596 60.721 61.300 0.029 0.000 1.135 90 I CB 1.601 39.606 38.000 0.008 0.000 1.288 90 I HN 0.163 nan 8.210 nan 0.000 0.448 91 G N 5.582 114.356 108.800 -0.042 0.000 2.572 91 G HA2 0.582 4.541 3.960 -0.001 0.000 0.261 91 G HA3 0.582 4.541 3.960 -0.001 0.000 0.261 91 G C -0.883 173.524 174.900 -0.822 0.000 1.197 91 G CA -0.137 44.811 45.100 -0.254 0.000 0.870 91 G HN 0.586 nan 8.290 nan 0.000 0.548 92 F N -1.151 118.212 119.950 -0.979 0.000 2.645 92 F HA 0.576 5.102 4.527 -0.002 0.000 0.310 92 F C -0.946 174.576 175.800 -0.463 0.000 1.102 92 F CA -1.863 55.547 58.000 -0.982 0.000 0.952 92 F CB 1.761 40.538 39.000 -0.372 0.000 1.326 92 F HN 0.366 nan 8.300 nan 0.000 0.456 93 N N 2.268 120.963 118.700 -0.008 0.000 2.457 93 N HA 0.439 5.178 4.740 -0.001 0.000 0.250 93 N C -1.958 173.771 175.510 0.365 0.000 0.982 93 N CA -0.277 52.900 53.050 0.212 0.000 0.941 93 N CB 1.447 40.089 38.487 0.258 0.000 1.120 93 N HN 0.874 nan 8.380 nan 0.000 0.505 94 L N 2.786 124.246 121.223 0.395 0.000 2.346 94 L HA 0.801 5.141 4.340 -0.001 0.000 0.276 94 L C 0.139 177.244 176.870 0.392 0.000 1.006 94 L CA -0.483 54.620 54.840 0.438 0.000 0.817 94 L CB 1.721 44.062 42.059 0.470 0.000 1.272 94 L HN 0.530 nan 8.230 nan 0.000 0.421 95 G N 3.248 112.253 108.800 0.342 0.000 2.420 95 G HA2 0.628 4.587 3.960 -0.001 0.000 0.331 95 G HA3 0.628 4.587 3.960 -0.001 0.000 0.331 95 G C -1.847 173.286 174.900 0.389 0.000 1.168 95 G CA -0.279 44.989 45.100 0.281 0.000 0.936 95 G HN 0.817 nan 8.290 nan 0.000 0.479 96 Y N -1.463 118.918 120.300 0.135 0.000 2.702 96 Y HA 0.721 5.270 4.550 -0.002 0.000 0.336 96 Y C -0.319 175.681 175.900 0.167 0.000 1.203 96 Y CA -1.838 56.354 58.100 0.153 0.000 1.072 96 Y CB 0.772 39.325 38.460 0.155 0.000 1.327 96 Y HN 0.895 nan 8.280 nan 0.000 0.456 97 A N 1.660 124.642 122.820 0.270 0.000 2.354 97 A HA 0.457 4.776 4.320 -0.001 0.000 0.281 97 A C -0.232 177.586 177.584 0.391 0.000 1.174 97 A CA -0.205 51.975 52.037 0.239 0.000 0.828 97 A CB 0.073 19.040 19.000 -0.055 0.000 1.099 97 A HN 0.710 nan 8.150 nan 0.000 0.516 98 E N 2.695 123.130 120.200 0.392 0.000 2.151 98 E HA 0.495 4.844 4.350 -0.001 0.000 0.275 98 E C -1.787 175.126 176.600 0.521 0.000 0.936 98 E CA -0.693 55.986 56.400 0.464 0.000 0.777 98 E CB 1.106 30.977 29.700 0.285 0.000 1.108 98 E HN 0.506 nan 8.360 nan 0.000 0.401 99 L N 6.183 127.643 121.223 0.396 0.000 2.294 99 L HA 0.445 4.784 4.340 -0.001 0.000 0.283 99 L C -1.513 175.443 176.870 0.143 0.000 1.015 99 L CA -0.665 54.284 54.840 0.182 0.000 0.831 99 L CB 1.384 43.462 42.059 0.031 0.000 1.217 99 L HN 0.451 nan 8.230 nan 0.000 0.420 100 V N 6.022 126.020 119.914 0.141 0.000 2.680 100 V HA 0.659 4.778 4.120 -0.001 0.000 0.309 100 V C -1.064 175.066 176.094 0.060 0.000 1.052 100 V CA -0.505 61.869 62.300 0.123 0.000 0.908 100 V CB 2.520 34.457 31.823 0.190 0.000 1.001 100 V HN 0.415 nan 8.190 nan 0.000 0.431 101 V N 6.997 126.933 119.914 0.037 0.000 2.334 101 V HA 0.564 4.683 4.120 -0.001 0.000 0.281 101 V C -0.405 175.702 176.094 0.021 0.000 1.016 101 V CA -0.414 61.892 62.300 0.010 0.000 0.832 101 V CB 1.367 33.184 31.823 -0.009 0.000 0.999 101 V HN 0.978 nan 8.190 nan 0.000 0.439 102 E N 3.474 123.688 120.200 0.022 0.000 2.274 102 E HA 0.602 4.951 4.350 -0.001 0.000 0.269 102 E C 0.329 176.938 176.600 0.014 0.000 0.891 102 E CA -0.607 55.808 56.400 0.025 0.000 0.784 102 E CB 1.859 31.585 29.700 0.044 0.000 1.225 102 E HN 0.876 nan 8.360 nan 0.000 0.412 103 G N 2.287 111.092 108.800 0.008 0.000 2.272 103 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.280 103 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.280 103 G C 0.945 175.843 174.900 -0.002 0.000 1.067 103 G CA 0.343 45.445 45.100 0.004 0.000 0.902 103 G HN 1.738 nan 8.290 nan 0.000 0.500 104 G N -3.022 105.775 108.800 -0.006 0.000 2.179 104 G HA2 0.047 4.006 3.960 -0.001 0.000 0.257 104 G HA3 0.047 4.006 3.960 -0.001 0.000 0.257 104 G C 0.228 175.117 174.900 -0.019 0.000 1.010 104 G CA 0.608 45.700 45.100 -0.013 0.000 0.736 104 G HN 1.786 nan 8.290 nan 0.000 0.513 105 V N -0.166 119.736 119.914 -0.019 0.000 2.482 105 V HA 0.368 4.487 4.120 -0.001 0.000 0.295 105 V C 0.523 176.591 176.094 -0.043 0.000 1.026 105 V CA -1.206 61.075 62.300 -0.031 0.000 0.856 105 V CB 1.856 33.663 31.823 -0.026 0.000 1.001 105 V HN 0.283 nan 8.190 nan 0.000 0.424 106 K N 4.289 124.649 120.400 -0.066 0.000 2.245 106 K HA 0.215 4.534 4.320 -0.001 0.000 0.281 106 K C 0.160 176.682 176.600 -0.130 0.000 1.079 106 K CA 0.052 56.282 56.287 -0.095 0.000 1.000 106 K CB 0.140 32.567 32.500 -0.121 0.000 1.038 106 K HN 0.495 nan 8.250 nan 0.000 0.430 107 R N 2.749 123.175 120.500 -0.123 0.000 2.254 107 R HA 0.222 4.561 4.340 -0.001 0.000 0.318 107 R C -0.352 175.750 176.300 -0.330 0.000 1.031 107 R CA -0.299 55.647 56.100 -0.257 0.000 0.905 107 R CB 0.946 31.144 30.300 -0.171 0.000 1.050 107 R HN 0.392 nan 8.270 nan 0.000 0.456 108 R N 3.539 123.774 120.500 -0.441 0.000 2.393 108 R HA 0.391 4.730 4.340 -0.001 0.000 0.315 108 R C -1.101 175.095 176.300 -0.174 0.000 0.952 108 R CA -0.523 55.480 56.100 -0.163 0.000 0.842 108 R CB 1.270 31.538 30.300 -0.054 0.000 1.163 108 R HN 0.331 nan 8.270 nan 0.000 0.450 109 F N 0.636 120.837 119.950 0.419 0.000 2.576 109 F HA 0.284 4.810 4.527 -0.002 0.000 0.313 109 F C 0.364 176.218 175.800 0.089 0.000 1.078 109 F CA -1.136 57.000 58.000 0.227 0.000 0.921 109 F CB 1.684 40.690 39.000 0.010 0.000 1.232 109 F HN 0.326 nan 8.300 nan 0.000 0.459 110 N N 1.708 120.258 118.700 -0.250 0.000 2.437 110 N HA 0.306 5.046 4.740 -0.001 0.000 0.243 110 N C -1.172 174.133 175.510 -0.342 0.000 1.041 110 N CA 0.202 52.864 53.050 -0.647 0.000 0.940 110 N CB 0.736 38.575 38.487 -1.080 0.000 1.133 110 N HN 0.638 nan 8.380 nan 0.000 0.506 111 T N 0.961 115.307 114.554 -0.346 0.000 2.908 111 T HA 0.604 4.953 4.350 -0.001 0.000 0.290 111 T C -0.458 174.058 174.700 -0.308 0.000 1.034 111 T CA -0.726 61.141 62.100 -0.388 0.000 1.010 111 T CB 1.312 69.856 68.868 -0.539 0.000 1.068 111 T HN 0.485 nan 8.240 nan 0.000 0.481 112 S N 1.036 116.680 115.700 -0.093 0.000 2.569 112 S HA 0.851 5.320 4.470 -0.001 0.000 0.280 112 S C -0.757 173.934 174.600 0.152 0.000 1.111 112 S CA -1.035 57.217 58.200 0.086 0.000 0.887 112 S CB 0.962 64.243 63.200 0.136 0.000 1.095 112 S HN 0.829 nan 8.310 nan 0.000 0.476 113 I N -0.761 119.942 120.570 0.221 0.000 2.740 113 I HA 0.660 4.830 4.170 -0.001 0.000 0.303 113 I C -1.322 174.830 176.117 0.059 0.000 1.044 113 I CA -1.476 59.910 61.300 0.143 0.000 1.064 113 I CB 1.553 39.677 38.000 0.206 0.000 1.249 113 I HN 0.540 nan 8.210 nan 0.000 0.433 114 L N 5.065 126.274 121.223 -0.023 0.000 2.296 114 L HA 0.611 4.950 4.340 -0.001 0.000 0.286 114 L C -0.699 176.076 176.870 -0.159 0.000 1.023 114 L CA -0.917 53.909 54.840 -0.023 0.000 0.812 114 L CB 1.784 43.865 42.059 0.038 0.000 1.223 114 L HN 0.410 nan 8.230 nan 0.000 0.421 115 V N 1.839 121.539 119.914 -0.356 0.000 2.448 115 V HA 0.275 4.394 4.120 -0.001 0.000 0.295 115 V C -0.275 175.674 176.094 -0.241 0.000 1.025 115 V CA -0.883 61.142 62.300 -0.458 0.000 0.859 115 V CB 1.735 32.887 31.823 -1.119 0.000 0.988 115 V HN 0.785 nan 8.190 nan 0.000 0.431 116 D N 4.266 124.619 120.400 -0.078 0.000 2.433 116 D HA 0.145 4.784 4.640 -0.001 0.000 0.255 116 D C 1.129 177.435 176.300 0.011 0.000 1.226 116 D CA -0.657 53.364 54.000 0.034 0.000 1.015 116 D CB 0.750 41.575 40.800 0.040 0.000 1.091 116 D HN 0.539 nan 8.370 nan 0.000 0.527 117 K N -0.766 119.667 120.400 0.055 0.000 2.288 117 K HA -0.124 4.195 4.320 -0.001 0.000 0.201 117 K C 1.535 178.161 176.600 0.042 0.000 1.048 117 K CA 1.309 57.626 56.287 0.049 0.000 0.956 117 K CB -0.311 32.225 32.500 0.060 0.000 0.746 117 K HN 0.346 nan 8.250 nan 0.000 0.461 118 S N 0.012 115.734 115.700 0.037 0.000 2.489 118 S HA 0.101 4.570 4.470 -0.001 0.000 0.228 118 S C 1.470 176.100 174.600 0.050 0.000 0.995 118 S CA 0.550 58.774 58.200 0.039 0.000 0.934 118 S CB -0.284 62.935 63.200 0.032 0.000 0.771 118 S HN 0.669 nan 8.310 nan 0.000 0.522 119 G N 0.976 109.802 108.800 0.044 0.000 2.144 119 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.218 119 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.218 119 G C -0.117 174.837 174.900 0.090 0.000 0.988 119 G CA 0.054 45.201 45.100 0.079 0.000 0.659 119 G HN 0.880 nan 8.290 nan 0.000 0.522 120 K N 1.259 121.682 120.400 0.039 0.000 2.339 120 K HA 0.554 4.873 4.320 -0.001 0.000 0.286 120 K C 0.846 177.448 176.600 0.004 0.000 1.050 120 K CA -0.792 55.513 56.287 0.030 0.000 0.956 120 K CB 0.214 32.722 32.500 0.013 0.000 0.990 120 K HN 0.219 nan 8.250 nan 0.000 0.475 121 I N 5.735 126.329 120.570 0.040 0.000 2.680 121 I HA -0.098 4.071 4.170 -0.001 0.000 0.286 121 I C 0.714 176.792 176.117 -0.064 0.000 1.144 121 I CA -0.157 61.148 61.300 0.008 0.000 1.370 121 I CB 0.584 38.622 38.000 0.064 0.000 1.420 121 I HN 0.611 nan 8.210 nan 0.000 0.540 122 V N 5.861 125.700 119.914 -0.126 0.000 3.471 122 V HA 0.295 4.414 4.120 -0.001 0.000 0.258 122 V C 0.947 176.782 176.094 -0.433 0.000 1.192 122 V CA 0.873 63.066 62.300 -0.178 0.000 1.116 122 V CB 0.174 31.927 31.823 -0.117 0.000 0.792 122 V HN 0.983 nan 8.190 nan 0.000 0.459 123 G N -0.481 108.001 108.800 -0.530 0.000 2.387 123 G HA2 0.459 4.419 3.960 -0.001 0.000 0.294 123 G HA3 0.459 4.419 3.960 -0.001 0.000 0.294 123 G C -1.718 172.902 174.900 -0.466 0.000 1.509 123 G CA -0.618 43.865 45.100 -1.029 0.000 0.806 123 G HN -0.028 nan 8.290 nan 0.000 0.546 124 K N -0.515 119.762 120.400 -0.205 0.000 2.469 124 K HA 0.673 4.992 4.320 -0.001 0.000 0.254 124 K C -1.974 174.761 176.600 0.224 0.000 0.939 124 K CA -0.961 55.354 56.287 0.046 0.000 0.812 124 K CB 2.574 35.076 32.500 0.003 0.000 1.301 124 K HN 0.627 nan 8.250 nan 0.000 0.433 125 Y N 1.899 122.216 120.300 0.028 0.000 2.545 125 Y HA 0.538 5.087 4.550 -0.001 0.000 0.348 125 Y C -1.477 174.359 175.900 -0.107 0.000 1.002 125 Y CA -0.835 57.258 58.100 -0.012 0.000 1.039 125 Y CB 1.769 40.254 38.460 0.042 0.000 1.271 125 Y HN 0.541 nan 8.280 nan 0.000 0.467 126 R N 3.861 123.738 120.500 -1.038 0.000 2.532 126 R HA 0.306 4.646 4.340 -0.001 0.000 0.297 126 R C -1.240 174.420 176.300 -1.067 0.000 0.984 126 R CA -1.201 54.400 56.100 -0.831 0.000 0.884 126 R CB 2.042 31.944 30.300 -0.663 0.000 1.182 126 R HN 0.619 nan 8.270 nan 0.000 0.442 127 K N 3.476 123.494 120.400 -0.635 0.000 2.466 127 K HA -0.035 4.284 4.320 -0.001 0.000 0.278 127 K C 0.529 176.974 176.600 -0.258 0.000 1.048 127 K CA 0.338 56.407 56.287 -0.362 0.000 1.088 127 K CB 0.452 32.862 32.500 -0.150 0.000 0.884 127 K HN 0.607 nan 8.250 nan 0.000 0.478 128 I N 3.045 123.507 120.570 -0.180 0.000 2.494 128 I HA -0.106 4.063 4.170 -0.001 0.000 0.250 128 I C 0.231 176.178 176.117 -0.282 0.000 1.112 128 I CA 0.359 61.489 61.300 -0.284 0.000 1.438 128 I CB 0.002 37.722 38.000 -0.466 0.000 1.111 128 I HN 0.625 nan 8.210 nan 0.000 0.431 129 H N 1.962 121.052 119.070 0.033 0.000 2.690 129 H HA 0.421 4.976 4.556 -0.001 0.000 0.289 129 H C -0.621 174.751 175.328 0.073 0.000 1.089 129 H CA -0.278 55.751 56.048 -0.031 0.000 1.299 129 H CB 0.447 30.137 29.762 -0.121 0.000 1.405 129 H HN 0.069 nan 8.280 nan 0.000 0.463 130 L N 6.431 127.737 121.223 0.137 0.000 2.276 130 L HA 0.367 4.706 4.340 -0.001 0.000 0.286 130 L C -1.979 174.983 176.870 0.152 0.000 1.061 130 L CA -1.905 53.013 54.840 0.130 0.000 0.807 130 L CB 1.056 43.168 42.059 0.088 0.000 1.177 130 L HN 0.493 nan 8.230 nan 0.000 0.429 131 P HA 0.533 nan 4.420 nan 0.000 0.301 131 P C 0.180 177.481 177.300 0.001 0.000 1.309 131 P CA -0.002 63.205 63.100 0.179 0.000 0.782 131 P CB 1.449 33.339 31.700 0.316 0.000 1.282 132 G N -0.313 108.567 108.800 0.135 0.000 2.498 132 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.245 132 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.245 132 G C -0.758 174.238 174.900 0.160 0.000 1.204 132 G CA 0.378 45.559 45.100 0.135 0.000 0.933 132 G HN 1.118 nan 8.290 nan 0.000 0.574 133 H N -1.684 117.380 119.070 -0.009 0.000 2.949 133 H HA 0.829 5.384 4.556 -0.002 0.000 0.356 133 H C 0.916 176.219 175.328 -0.042 0.000 1.212 133 H CA -0.218 55.830 56.048 -0.000 0.000 1.136 133 H CB 1.922 31.692 29.762 0.015 0.000 1.869 133 H HN 0.683 nan 8.280 nan 0.000 0.556 134 K N -0.332 120.088 120.400 0.033 0.000 2.128 134 K HA 0.016 4.335 4.320 -0.001 0.000 0.202 134 K C -0.417 176.182 176.600 -0.001 0.000 1.050 134 K CA 0.834 57.097 56.287 -0.039 0.000 0.966 134 K CB 0.341 32.843 32.500 0.004 0.000 0.759 134 K HN 0.704 nan 8.250 nan 0.000 0.454 135 E N -0.424 119.855 120.200 0.132 0.000 2.202 135 E HA 0.105 4.455 4.350 -0.001 0.000 0.272 135 E C -1.143 175.630 176.600 0.289 0.000 0.951 135 E CA -1.023 55.480 56.400 0.172 0.000 0.813 135 E CB 0.309 30.088 29.700 0.132 0.000 1.151 135 E HN 0.152 nan 8.360 nan 0.000 0.398 136 Y N 1.210 121.569 120.300 0.098 0.000 2.904 136 Y HA -0.030 4.519 4.550 -0.001 0.000 0.336 136 Y C -0.312 175.593 175.900 0.009 0.000 1.263 136 Y CA 0.817 58.951 58.100 0.056 0.000 1.547 136 Y CB 0.540 38.876 38.460 -0.207 0.000 1.272 136 Y HN 0.525 nan 8.280 nan 0.000 0.596 137 E N 4.768 124.506 120.200 -0.771 0.000 2.199 137 E HA 0.443 4.792 4.350 -0.001 0.000 0.265 137 E C 0.071 176.160 176.600 -0.852 0.000 0.882 137 E CA -0.165 55.836 56.400 -0.664 0.000 0.759 137 E CB 1.707 30.987 29.700 -0.700 0.000 1.148 137 E HN 0.853 nan 8.360 nan 0.000 0.412 138 A N 3.120 125.720 122.820 -0.365 0.000 1.898 138 A HA -0.204 4.115 4.320 -0.001 0.000 0.216 138 A C 1.733 179.246 177.584 -0.118 0.000 1.181 138 A CA 1.275 53.230 52.037 -0.137 0.000 0.620 138 A CB -0.684 18.371 19.000 0.091 0.000 0.819 138 A HN 0.795 nan 8.150 nan 0.000 0.442 139 Y N -0.337 119.900 120.300 -0.105 0.000 2.688 139 Y HA 0.286 4.835 4.550 -0.002 0.000 0.311 139 Y C 0.623 176.495 175.900 -0.047 0.000 1.185 139 Y CA -0.161 57.905 58.100 -0.058 0.000 1.336 139 Y CB -0.485 37.943 38.460 -0.054 0.000 1.015 139 Y HN 0.096 nan 8.280 nan 0.000 0.522 140 R N 1.232 121.423 120.500 -0.517 0.000 2.460 140 R HA 0.252 4.591 4.340 -0.001 0.000 0.303 140 R C -1.704 174.549 176.300 -0.079 0.000 0.968 140 R CA -1.907 53.954 56.100 -0.398 0.000 0.889 140 R CB 1.080 31.046 30.300 -0.557 0.000 1.123 140 R HN 0.092 nan 8.270 nan 0.000 0.455 141 P HA -0.151 nan 4.420 nan 0.000 0.208 141 P C -0.286 177.246 177.300 0.386 0.000 1.189 141 P CA 1.441 64.688 63.100 0.245 0.000 0.931 141 P CB 0.139 32.010 31.700 0.285 0.000 0.783 142 F N -1.696 118.272 119.950 0.031 0.000 2.541 142 F HA 0.361 4.887 4.527 -0.001 0.000 0.331 142 F C 0.909 176.718 175.800 0.015 0.000 1.057 142 F CA -1.010 57.006 58.000 0.027 0.000 0.975 142 F CB 0.369 39.377 39.000 0.014 0.000 1.246 142 F HN -0.199 nan 8.300 nan 0.000 0.484 143 Q N 0.474 120.381 119.800 0.179 0.000 2.260 143 Q HA 0.201 4.540 4.340 -0.001 0.000 0.238 143 Q C -0.740 175.433 176.000 0.288 0.000 0.948 143 Q CA -0.139 55.792 55.803 0.214 0.000 0.895 143 Q CB 1.179 30.021 28.738 0.175 0.000 1.218 143 Q HN 0.722 nan 8.270 nan 0.000 0.470 144 H N 1.556 120.717 119.070 0.152 0.000 2.607 144 H HA 0.299 4.854 4.556 -0.001 0.000 0.248 144 H C -0.592 174.536 175.328 -0.333 0.000 1.355 144 H CA -0.089 55.968 56.048 0.014 0.000 1.524 144 H CB 0.038 29.896 29.762 0.161 0.000 1.563 144 H HN 0.380 nan 8.280 nan 0.000 0.509 145 L N 3.791 124.788 121.223 -0.377 0.000 3.034 145 L HA 0.173 4.512 4.340 -0.001 0.000 0.245 145 L C 1.549 178.144 176.870 -0.459 0.000 1.295 145 L CA 0.036 54.531 54.840 -0.575 0.000 1.068 145 L CB 0.236 41.917 42.059 -0.631 0.000 1.426 145 L HN 0.562 nan 8.230 nan 0.000 0.531 146 E N 0.501 120.519 120.200 -0.303 0.000 2.118 146 E HA -0.243 4.106 4.350 -0.001 0.000 0.195 146 E C 1.660 178.282 176.600 0.036 0.000 0.992 146 E CA 1.195 57.610 56.400 0.024 0.000 0.804 146 E CB 0.125 29.875 29.700 0.084 0.000 0.741 146 E HN 0.439 nan 8.360 nan 0.000 0.458 147 K N 0.435 120.777 120.400 -0.097 0.000 2.147 147 K HA -0.156 4.163 4.320 -0.001 0.000 0.205 147 K C 2.226 178.762 176.600 -0.106 0.000 1.049 147 K CA 0.884 57.137 56.287 -0.057 0.000 0.936 147 K CB -0.029 32.438 32.500 -0.054 0.000 0.722 147 K HN -0.036 nan 8.250 nan 0.000 0.446 148 R N -0.398 119.947 120.500 -0.258 0.000 2.075 148 R HA -0.082 4.257 4.340 -0.001 0.000 0.226 148 R C 1.208 177.360 176.300 -0.245 0.000 1.114 148 R CA 1.206 57.117 56.100 -0.316 0.000 0.972 148 R CB 0.099 30.066 30.300 -0.555 0.000 0.869 148 R HN 0.159 nan 8.270 nan 0.000 0.437 149 Y N -1.265 118.939 120.300 -0.160 0.000 2.457 149 Y HA 0.284 4.833 4.550 -0.002 0.000 0.263 149 Y C -0.481 175.102 175.900 -0.528 0.000 1.164 149 Y CA -0.267 57.647 58.100 -0.311 0.000 1.274 149 Y CB 0.391 38.635 38.460 -0.360 0.000 1.097 149 Y HN -0.124 nan 8.280 nan 0.000 0.523 150 F N -0.272 119.762 119.950 0.141 0.000 2.613 150 F HA 0.408 4.934 4.527 -0.002 0.000 0.310 150 F C -0.269 175.507 175.800 -0.040 0.000 1.085 150 F CA -1.965 56.071 58.000 0.059 0.000 0.945 150 F CB 1.558 40.602 39.000 0.073 0.000 1.298 150 F HN -0.160 nan 8.300 nan 0.000 0.455 151 E N 1.112 121.355 120.200 0.071 0.000 2.221 151 E HA 0.641 4.991 4.350 -0.001 0.000 0.268 151 E C -2.983 173.646 176.600 0.047 0.000 0.933 151 E CA -2.477 53.921 56.400 -0.005 0.000 0.809 151 E CB 1.445 31.076 29.700 -0.116 0.000 1.190 151 E HN 0.108 nan 8.360 nan 0.000 0.406 152 P HA -0.015 nan 4.420 nan 0.000 0.264 152 P C 0.080 177.417 177.300 0.061 0.000 1.179 152 P CA 0.388 63.483 63.100 -0.009 0.000 0.763 152 P CB 0.348 32.006 31.700 -0.070 0.000 0.806 153 G N 2.133 110.897 108.800 -0.060 0.000 2.554 153 G HA2 0.128 4.087 3.960 -0.001 0.000 0.238 153 G HA3 0.128 4.087 3.960 -0.001 0.000 0.238 153 G C 0.330 175.129 174.900 -0.169 0.000 1.259 153 G CA -0.362 44.648 45.100 -0.149 0.000 0.843 153 G HN 0.594 nan 8.290 nan 0.000 0.582 154 D N 0.607 120.880 120.400 -0.212 0.000 2.462 154 D HA 0.025 4.664 4.640 -0.001 0.000 0.221 154 D C 1.210 177.398 176.300 -0.186 0.000 1.173 154 D CA -0.098 53.812 54.000 -0.149 0.000 0.831 154 D CB 0.085 40.859 40.800 -0.043 0.000 1.001 154 D HN 0.335 nan 8.370 nan 0.000 0.499 155 L N -0.293 120.790 121.223 -0.232 0.000 2.906 155 L HA 0.409 4.748 4.340 -0.001 0.000 0.255 155 L C 1.283 178.073 176.870 -0.134 0.000 1.166 155 L CA -0.060 54.688 54.840 -0.153 0.000 0.977 155 L CB 0.362 42.350 42.059 -0.119 0.000 1.313 155 L HN 0.213 nan 8.230 nan 0.000 0.549 156 G N 1.030 109.693 108.800 -0.228 0.000 2.601 156 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.261 156 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.261 156 G C -0.487 174.200 174.900 -0.356 0.000 1.289 156 G CA -0.249 44.670 45.100 -0.302 0.000 0.920 156 G HN 0.071 nan 8.290 nan 0.000 0.571 157 F N 2.645 122.619 119.950 0.040 0.000 2.307 157 F HA 0.487 5.013 4.527 -0.001 0.000 0.369 157 F C -1.574 174.167 175.800 -0.099 0.000 1.076 157 F CA -1.641 56.344 58.000 -0.024 0.000 1.149 157 F CB 1.658 40.607 39.000 -0.085 0.000 1.410 157 F HN 0.237 nan 8.300 nan 0.000 0.481 158 P HA 0.283 nan 4.420 nan 0.000 0.281 158 P C -0.668 176.435 177.300 -0.329 0.000 1.249 158 P CA -0.364 62.583 63.100 -0.256 0.000 0.810 158 P CB 2.065 33.468 31.700 -0.494 0.000 1.008 159 V N 3.045 122.734 119.914 -0.374 0.000 2.417 159 V HA 0.345 4.464 4.120 -0.001 0.000 0.291 159 V C -0.571 175.298 176.094 -0.374 0.000 1.024 159 V CA -0.330 61.812 62.300 -0.263 0.000 0.861 159 V CB 0.520 32.280 31.823 -0.105 0.000 0.985 159 V HN 0.409 nan 8.190 nan 0.000 0.436 160 Y N 1.200 121.502 120.300 0.004 0.000 2.468 160 Y HA 0.481 5.030 4.550 -0.002 0.000 0.342 160 Y C 0.272 176.166 175.900 -0.010 0.000 1.021 160 Y CA -1.299 56.803 58.100 0.003 0.000 1.079 160 Y CB 1.183 39.647 38.460 0.007 0.000 1.226 160 Y HN 0.520 nan 8.280 nan 0.000 0.460 161 D N 2.072 122.572 120.400 0.166 0.000 2.339 161 D HA 0.282 4.921 4.640 -0.001 0.000 0.256 161 D C -0.882 175.460 176.300 0.069 0.000 1.214 161 D CA 0.246 54.295 54.000 0.083 0.000 0.877 161 D CB 1.175 42.012 40.800 0.062 0.000 1.111 161 D HN 0.171 nan 8.370 nan 0.000 0.478 162 V N 3.899 123.826 119.914 0.022 0.000 2.376 162 V HA 0.151 4.270 4.120 -0.001 0.000 0.287 162 V C 0.641 176.732 176.094 -0.006 0.000 1.015 162 V CA -0.833 61.470 62.300 0.005 0.000 0.834 162 V CB 1.388 33.189 31.823 -0.038 0.000 1.001 162 V HN 0.553 nan 8.190 nan 0.000 0.428 163 D N 4.160 124.573 120.400 0.021 0.000 4.049 163 D HA -0.359 4.280 4.640 -0.001 0.000 0.154 163 D C 1.592 177.894 176.300 0.004 0.000 0.764 163 D CA 2.295 56.306 54.000 0.018 0.000 1.058 163 D CB -0.598 40.220 40.800 0.030 0.000 0.472 163 D HN 0.759 nan 8.370 nan 0.000 0.449 164 A N 0.832 123.647 122.820 -0.010 0.000 2.218 164 A HA 0.491 4.810 4.320 -0.001 0.000 0.209 164 A C 0.864 178.434 177.584 -0.023 0.000 1.168 164 A CA 1.561 53.590 52.037 -0.014 0.000 0.804 164 A CB 0.024 19.013 19.000 -0.018 0.000 0.834 164 A HN 0.627 nan 8.150 nan 0.000 0.482 165 A N -0.077 122.718 122.820 -0.042 0.000 2.356 165 A HA 0.637 4.956 4.320 -0.001 0.000 0.323 165 A C -0.465 177.101 177.584 -0.031 0.000 1.119 165 A CA -0.754 51.253 52.037 -0.050 0.000 0.790 165 A CB 0.697 19.635 19.000 -0.103 0.000 1.273 165 A HN 0.261 nan 8.150 nan 0.000 0.452 166 K N 1.532 121.926 120.400 -0.009 0.000 2.285 166 K HA 0.476 4.795 4.320 -0.001 0.000 0.286 166 K C -0.920 175.679 176.600 -0.001 0.000 1.072 166 K CA 0.573 56.864 56.287 0.007 0.000 0.913 166 K CB 0.720 33.231 32.500 0.018 0.000 1.067 166 K HN 0.667 nan 8.250 nan 0.000 0.479 167 M N 1.953 121.554 119.600 0.000 0.000 2.259 167 M HA 0.336 4.815 4.480 -0.001 0.000 0.304 167 M C 0.043 176.357 176.300 0.023 0.000 1.019 167 M CA -0.760 54.529 55.300 -0.018 0.000 0.922 167 M CB 2.278 34.817 32.600 -0.100 0.000 1.600 167 M HN 0.710 nan 8.290 nan 0.000 0.433 168 G N 3.101 111.900 108.800 -0.002 0.000 2.417 168 G HA2 0.839 4.798 3.960 -0.001 0.000 0.334 168 G HA3 0.839 4.798 3.960 -0.001 0.000 0.334 168 G C -0.999 173.864 174.900 -0.061 0.000 1.150 168 G CA -0.718 44.364 45.100 -0.030 0.000 0.923 168 G HN 0.626 nan 8.290 nan 0.000 0.485 169 M N 0.656 120.181 119.600 -0.125 0.000 2.472 169 M HA 0.576 5.055 4.480 -0.001 0.000 0.331 169 M C -0.699 175.327 176.300 -0.456 0.000 1.170 169 M CA -0.619 54.538 55.300 -0.238 0.000 1.009 169 M CB 2.068 34.614 32.600 -0.090 0.000 1.672 169 M HN 0.596 nan 8.290 nan 0.000 0.453 170 F N 0.345 120.096 119.950 -0.331 0.000 2.631 170 F HA 0.947 5.473 4.527 -0.002 0.000 0.328 170 F C -1.457 174.381 175.800 0.064 0.000 1.067 170 F CA -1.314 56.517 58.000 -0.282 0.000 0.969 170 F CB 1.111 39.906 39.000 -0.342 0.000 1.332 170 F HN 0.412 nan 8.300 nan 0.000 0.490 171 I N 2.171 123.025 120.570 0.473 0.000 2.512 171 I HA 0.292 4.462 4.170 -0.001 0.000 0.287 171 I C 0.368 176.785 176.117 0.500 0.000 1.069 171 I CA -0.814 60.704 61.300 0.364 0.000 1.056 171 I CB 1.432 39.616 38.000 0.306 0.000 1.229 171 I HN 1.256 nan 8.210 nan 0.000 0.429 172 C N 5.041 124.642 119.300 0.503 0.000 5.664 172 C HA -0.388 4.071 4.460 -0.001 0.000 0.317 172 C C 2.414 177.647 174.990 0.404 0.000 2.354 172 C CA 2.375 61.669 59.018 0.461 0.000 2.137 172 C CB -1.527 26.416 27.740 0.337 0.000 3.208 172 C HN 1.111 nan 8.230 nan 0.000 0.357 173 N N 0.822 119.738 118.700 0.360 0.000 2.289 173 N HA -0.094 4.645 4.740 -0.001 0.000 0.184 173 N C 1.202 176.971 175.510 0.431 0.000 1.016 173 N CA 2.055 55.316 53.050 0.352 0.000 0.872 173 N CB -0.348 38.370 38.487 0.386 0.000 0.973 173 N HN 0.738 nan 8.380 nan 0.000 0.433 174 D N 0.444 121.139 120.400 0.493 0.000 2.220 174 D HA -0.247 4.392 4.640 -0.001 0.000 0.198 174 D C 1.861 178.304 176.300 0.238 0.000 1.001 174 D CA 1.078 55.386 54.000 0.514 0.000 0.875 174 D CB -0.306 40.821 40.800 0.544 0.000 0.921 174 D HN 0.656 nan 8.370 nan 0.000 0.454 175 R N 0.881 121.406 120.500 0.041 0.000 2.189 175 R HA 0.003 4.343 4.340 -0.001 0.000 0.223 175 R C 1.795 178.157 176.300 0.103 0.000 1.092 175 R CA 0.751 56.745 56.100 -0.177 0.000 0.989 175 R CB -0.246 29.759 30.300 -0.492 0.000 0.876 175 R HN 0.113 nan 8.270 nan 0.000 0.457 176 R N -0.166 120.325 120.500 -0.015 0.000 2.276 176 R HA 0.018 4.357 4.340 -0.001 0.000 0.203 176 R C -0.374 175.669 176.300 -0.429 0.000 1.017 176 R CA 0.531 56.472 56.100 -0.265 0.000 1.010 176 R CB 0.068 30.125 30.300 -0.406 0.000 0.900 176 R HN 0.181 nan 8.270 nan 0.000 0.469 177 W N 1.574 122.809 121.300 -0.108 0.000 2.349 177 W HA 0.282 4.941 4.660 -0.001 0.000 0.309 177 W C -1.605 174.909 176.519 -0.007 0.000 1.083 177 W CA -2.573 54.682 57.345 -0.150 0.000 1.224 177 W CB 0.944 30.169 29.460 -0.391 0.000 1.256 177 W HN -0.173 nan 8.180 nan 0.000 0.461 178 P HA -0.188 nan 4.420 nan 0.000 0.218 178 P C 0.753 178.117 177.300 0.106 0.000 1.149 178 P CA 1.671 64.823 63.100 0.087 0.000 0.817 178 P CB 0.523 32.191 31.700 -0.052 0.000 0.785 179 E N -0.389 119.867 120.200 0.093 0.000 2.110 179 E HA -0.116 4.233 4.350 -0.001 0.000 0.193 179 E C 2.085 178.582 176.600 -0.173 0.000 0.988 179 E CA 1.736 58.141 56.400 0.009 0.000 0.804 179 E CB -1.128 28.625 29.700 0.088 0.000 0.745 179 E HN 0.234 nan 8.360 nan 0.000 0.458 180 T N 0.013 114.425 114.554 -0.236 0.000 2.635 180 T HA -0.209 4.140 4.350 -0.001 0.000 0.267 180 T C 1.318 175.664 174.700 -0.591 0.000 1.040 180 T CA 1.688 63.324 62.100 -0.774 0.000 1.156 180 T CB -0.536 68.015 68.868 -0.529 0.000 0.863 180 T HN 0.321 nan 8.240 nan 0.000 0.430 181 W N 1.300 122.426 121.300 -0.290 0.000 2.355 181 W HA -0.021 4.639 4.660 -0.001 0.000 0.309 181 W C 2.823 179.238 176.519 -0.174 0.000 1.206 181 W CA 0.634 57.857 57.345 -0.204 0.000 1.284 181 W CB -0.542 28.810 29.460 -0.181 0.000 1.145 181 W HN 0.055 nan 8.180 nan 0.000 0.502 182 R N 0.788 121.316 120.500 0.047 0.000 2.096 182 R HA -0.137 4.202 4.340 -0.001 0.000 0.235 182 R C 1.847 178.120 176.300 -0.044 0.000 1.127 182 R CA 1.803 57.884 56.100 -0.032 0.000 0.968 182 R CB -1.138 29.093 30.300 -0.115 0.000 0.861 182 R HN 0.107 nan 8.270 nan 0.000 0.440 183 V N 0.646 120.504 119.914 -0.095 0.000 2.287 183 V HA -0.299 3.820 4.120 -0.001 0.000 0.248 183 V C 2.304 178.393 176.094 -0.009 0.000 1.053 183 V CA 2.344 64.617 62.300 -0.045 0.000 1.027 183 V CB -0.421 31.386 31.823 -0.027 0.000 0.646 183 V HN 0.367 nan 8.190 nan 0.000 0.447 184 M N -0.028 119.542 119.600 -0.050 0.000 2.254 184 M HA -0.014 4.466 4.480 -0.001 0.000 0.265 184 M C 2.280 178.615 176.300 0.058 0.000 1.066 184 M CA 1.777 57.072 55.300 -0.009 0.000 1.123 184 M CB -0.831 31.732 32.600 -0.061 0.000 1.388 184 M HN 0.473 nan 8.290 nan 0.000 0.425 185 G N 0.929 109.792 108.800 0.106 0.000 2.446 185 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.217 185 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.217 185 G C 1.477 176.550 174.900 0.289 0.000 1.168 185 G CA 0.631 45.859 45.100 0.213 0.000 0.771 185 G HN 0.347 nan 8.290 nan 0.000 0.551 186 L N -0.204 121.152 121.223 0.221 0.000 2.261 186 L HA -0.054 4.286 4.340 -0.001 0.000 0.216 186 L C 2.537 179.488 176.870 0.134 0.000 1.114 186 L CA 1.093 56.047 54.840 0.190 0.000 0.777 186 L CB -0.107 41.986 42.059 0.057 0.000 0.910 186 L HN 0.192 nan 8.230 nan 0.000 0.440 187 K N -0.406 120.048 120.400 0.090 0.000 2.404 187 K HA 0.174 4.494 4.320 -0.001 0.000 0.194 187 K C 1.091 177.719 176.600 0.047 0.000 1.023 187 K CA 0.532 56.849 56.287 0.050 0.000 1.094 187 K CB 0.453 32.961 32.500 0.014 0.000 0.841 187 K HN 0.322 nan 8.250 nan 0.000 0.523 188 G N 1.384 110.227 108.800 0.072 0.000 2.137 188 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.237 188 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.237 188 G C 0.167 175.095 174.900 0.046 0.000 1.002 188 G CA -0.004 45.127 45.100 0.052 0.000 0.702 188 G HN 0.426 nan 8.290 nan 0.000 0.515 189 A N -0.458 122.394 122.820 0.054 0.000 2.546 189 A HA 0.551 4.870 4.320 -0.001 0.000 0.243 189 A C 1.084 178.720 177.584 0.087 0.000 1.063 189 A CA 1.367 53.437 52.037 0.055 0.000 0.757 189 A CB 0.202 19.231 19.000 0.049 0.000 0.991 189 A HN 0.597 nan 8.150 nan 0.000 0.503 190 E N 1.549 121.804 120.200 0.091 0.000 2.251 190 E HA 0.189 4.538 4.350 -0.001 0.000 0.194 190 E C -0.356 176.382 176.600 0.230 0.000 0.964 190 E CA 0.517 57.010 56.400 0.155 0.000 0.868 190 E CB 0.275 30.047 29.700 0.121 0.000 0.828 190 E HN 0.763 nan 8.360 nan 0.000 0.481 191 I N 1.600 122.249 120.570 0.132 0.000 2.465 191 I HA 0.345 4.514 4.170 -0.001 0.000 0.291 191 I C -0.757 175.426 176.117 0.109 0.000 1.014 191 I CA -0.607 60.781 61.300 0.146 0.000 1.093 191 I CB 2.116 40.120 38.000 0.006 0.000 1.267 191 I HN -0.112 nan 8.210 nan 0.000 0.431 192 I N 6.239 126.921 120.570 0.186 0.000 2.389 192 I HA 0.484 4.653 4.170 -0.001 0.000 0.288 192 I C -0.492 175.756 176.117 0.218 0.000 0.999 192 I CA -0.461 60.921 61.300 0.136 0.000 1.129 192 I CB 1.477 39.530 38.000 0.090 0.000 1.288 192 I HN 0.705 nan 8.210 nan 0.000 0.444 193 C N 3.214 122.558 119.300 0.074 0.000 3.173 193 C HA 1.064 5.523 4.460 -0.001 0.000 0.310 193 C C -0.016 174.628 174.990 -0.577 0.000 1.306 193 C CA -0.431 58.574 59.018 -0.021 0.000 1.426 193 C CB 1.025 28.800 27.740 0.057 0.000 1.800 193 C HN 1.046 nan 8.230 nan 0.000 0.470 194 G N -0.123 108.225 108.800 -0.752 0.000 2.321 194 G HA2 0.729 4.688 3.960 -0.001 0.000 0.296 194 G HA3 0.729 4.688 3.960 -0.001 0.000 0.296 194 G C -0.749 173.979 174.900 -0.287 0.000 1.287 194 G CA 0.166 44.812 45.100 -0.757 0.000 0.846 194 G HN 1.810 nan 8.290 nan 0.000 0.508 195 G N -1.698 107.062 108.800 -0.066 0.000 2.788 195 G HA2 0.934 4.893 3.960 -0.001 0.000 0.293 195 G HA3 0.934 4.893 3.960 -0.001 0.000 0.293 195 G C -1.268 173.837 174.900 0.341 0.000 1.305 195 G CA -0.337 44.861 45.100 0.163 0.000 1.005 195 G HN 1.753 nan 8.290 nan 0.000 0.496 196 Y N -2.003 118.383 120.300 0.142 0.000 2.592 196 Y HA 0.613 5.162 4.550 -0.002 0.000 0.334 196 Y C -1.141 174.751 175.900 -0.014 0.000 1.136 196 Y CA -1.684 56.483 58.100 0.112 0.000 1.042 196 Y CB 1.223 39.792 38.460 0.183 0.000 1.325 196 Y HN 0.374 nan 8.280 nan 0.000 0.457 197 N N 1.959 120.632 118.700 -0.045 0.000 2.483 197 N HA 0.356 5.095 4.740 -0.001 0.000 0.267 197 N C -1.449 173.955 175.510 -0.177 0.000 0.998 197 N CA -0.560 52.318 53.050 -0.288 0.000 0.918 197 N CB 2.100 40.109 38.487 -0.796 0.000 1.215 197 N HN 0.712 nan 8.380 nan 0.000 0.500 198 T N 2.698 117.237 114.554 -0.024 0.000 2.991 198 T HA 0.326 4.675 4.350 -0.001 0.000 0.347 198 T C -2.556 172.091 174.700 -0.089 0.000 1.122 198 T CA -1.236 60.852 62.100 -0.020 0.000 1.062 198 T CB 1.666 70.573 68.868 0.065 0.000 1.043 198 T HN 0.158 nan 8.240 nan 0.000 0.491 199 P HA 0.080 nan 4.420 nan 0.000 0.267 199 P C 1.172 178.431 177.300 -0.068 0.000 1.200 199 P CA -0.117 62.903 63.100 -0.134 0.000 0.772 199 P CB 0.437 32.035 31.700 -0.171 0.000 0.855 200 T N -1.937 112.593 114.554 -0.041 0.000 3.113 200 T HA -0.031 4.318 4.350 -0.001 0.000 0.256 200 T C 0.439 175.177 174.700 0.064 0.000 1.131 200 T CA 0.736 62.837 62.100 0.002 0.000 1.074 200 T CB -0.673 68.191 68.868 -0.006 0.000 0.944 200 T HN 0.464 nan 8.240 nan 0.000 0.516 201 H N 1.375 120.412 119.070 -0.053 0.000 2.505 201 H HA 0.520 5.075 4.556 -0.002 0.000 0.338 201 H C -0.964 174.348 175.328 -0.025 0.000 1.057 201 H CA -1.176 54.853 56.048 -0.031 0.000 1.202 201 H CB 0.890 30.620 29.762 -0.053 0.000 1.466 201 H HN 0.122 nan 8.280 nan 0.000 0.499 202 N N 6.256 124.624 118.700 -0.553 0.000 2.569 202 N HA 0.166 4.905 4.740 -0.001 0.000 0.254 202 N C -2.223 172.962 175.510 -0.541 0.000 1.004 202 N CA -1.929 50.858 53.050 -0.438 0.000 0.904 202 N CB 1.858 40.253 38.487 -0.154 0.000 1.165 202 N HN 0.436 nan 8.380 nan 0.000 0.513 203 P HA -0.095 nan 4.420 nan 0.000 0.216 203 P C -1.586 175.756 177.300 0.071 0.000 1.154 203 P CA 1.445 64.461 63.100 -0.140 0.000 0.865 203 P CB -0.396 31.290 31.700 -0.023 0.000 0.789 204 P HA -0.002 nan 4.420 nan 0.000 0.225 204 P C -0.029 177.248 177.300 -0.038 0.000 1.156 204 P CA 1.166 64.314 63.100 0.080 0.000 0.787 204 P CB 0.207 31.961 31.700 0.090 0.000 0.802 205 V N -0.071 119.783 119.914 -0.099 0.000 2.666 205 V HA 0.170 4.289 4.120 -0.001 0.000 0.269 205 V C -2.158 173.842 176.094 -0.156 0.000 0.926 205 V CA -0.854 61.331 62.300 -0.193 0.000 1.035 205 V CB 1.497 33.100 31.823 -0.367 0.000 1.099 205 V HN -0.032 nan 8.190 nan 0.000 0.519 206 P HA -0.088 nan 4.420 nan 0.000 0.237 206 P C 1.460 178.825 177.300 0.108 0.000 1.178 206 P CA 0.638 63.766 63.100 0.046 0.000 0.766 206 P CB 0.251 32.063 31.700 0.187 0.000 0.876 207 Q N -0.877 118.958 119.800 0.057 0.000 2.444 207 Q HA -0.100 4.239 4.340 -0.001 0.000 0.206 207 Q C 0.697 176.869 176.000 0.286 0.000 0.948 207 Q CA 1.066 56.963 55.803 0.157 0.000 0.946 207 Q CB -0.940 27.858 28.738 0.101 0.000 1.027 207 Q HN 0.475 nan 8.270 nan 0.000 0.513 208 H N -0.047 119.062 119.070 0.065 0.000 2.586 208 H HA 0.101 4.656 4.556 -0.001 0.000 0.273 208 H C 0.573 175.868 175.328 -0.054 0.000 0.997 208 H CA -0.342 55.690 56.048 -0.027 0.000 1.177 208 H CB 0.728 30.527 29.762 0.061 0.000 1.471 208 H HN 0.206 nan 8.280 nan 0.000 0.538 209 D N 0.979 121.481 120.400 0.171 0.000 2.149 209 D HA -0.205 4.434 4.640 -0.001 0.000 0.194 209 D C 1.990 178.359 176.300 0.115 0.000 1.001 209 D CA 1.373 55.461 54.000 0.147 0.000 0.849 209 D CB -0.342 40.578 40.800 0.199 0.000 0.939 209 D HN 0.707 nan 8.370 nan 0.000 0.449 210 H N -0.393 118.707 119.070 0.049 0.000 2.556 210 H HA 0.081 4.636 4.556 -0.002 0.000 0.268 210 H C 1.305 176.620 175.328 -0.022 0.000 0.996 210 H CA 0.298 56.352 56.048 0.009 0.000 1.157 210 H CB -0.458 29.301 29.762 -0.005 0.000 1.355 210 H HN 0.211 nan 8.280 nan 0.000 0.597 211 L N 0.522 121.558 121.223 -0.312 0.000 2.857 211 L HA 0.153 4.492 4.340 -0.001 0.000 0.249 211 L C 1.428 178.197 176.870 -0.169 0.000 1.172 211 L CA -0.089 54.544 54.840 -0.345 0.000 0.980 211 L CB 0.431 42.109 42.059 -0.635 0.000 1.299 211 L HN 0.068 nan 8.230 nan 0.000 0.535 212 T N -0.518 114.020 114.554 -0.027 0.000 2.674 212 T HA -0.208 4.141 4.350 -0.001 0.000 0.265 212 T C 2.089 176.834 174.700 0.075 0.000 1.039 212 T CA 2.151 64.276 62.100 0.041 0.000 1.150 212 T CB 0.036 68.923 68.868 0.032 0.000 0.864 212 T HN 0.316 nan 8.240 nan 0.000 0.427 213 S N 0.490 116.250 115.700 0.100 0.000 2.356 213 S HA -0.120 4.349 4.470 -0.001 0.000 0.223 213 S C 1.803 176.509 174.600 0.176 0.000 1.032 213 S CA 1.155 59.482 58.200 0.211 0.000 1.005 213 S CB -0.660 62.725 63.200 0.309 0.000 0.867 213 S HN 0.419 nan 8.310 nan 0.000 0.449 214 F N 2.736 122.651 119.950 -0.058 0.000 2.043 214 F HA -0.207 4.319 4.527 -0.001 0.000 0.297 214 F C 2.381 178.120 175.800 -0.102 0.000 1.118 214 F CA 2.521 60.437 58.000 -0.141 0.000 1.202 214 F CB -0.915 37.912 39.000 -0.287 0.000 0.965 214 F HN 0.358 nan 8.300 nan 0.000 0.482 215 H N -1.169 117.801 119.070 -0.165 0.000 2.387 215 H HA -0.155 4.400 4.556 -0.001 0.000 0.299 215 H C 2.413 177.599 175.328 -0.237 0.000 1.090 215 H CA 1.716 57.591 56.048 -0.288 0.000 1.332 215 H CB -1.150 28.540 29.762 -0.119 0.000 1.386 215 H HN 0.540 nan 8.280 nan 0.000 0.516 216 H N 0.832 119.848 119.070 -0.090 0.000 2.321 216 H HA -0.060 4.495 4.556 -0.002 0.000 0.300 216 H C 2.080 177.298 175.328 -0.185 0.000 1.087 216 H CA 1.267 57.225 56.048 -0.149 0.000 1.319 216 H CB 0.018 29.698 29.762 -0.137 0.000 1.379 216 H HN 0.225 nan 8.280 nan 0.000 0.501 217 L N 0.260 121.297 121.223 -0.311 0.000 2.131 217 L HA -0.132 4.207 4.340 -0.001 0.000 0.206 217 L C 2.857 179.501 176.870 -0.377 0.000 1.087 217 L CA 0.322 54.943 54.840 -0.366 0.000 0.767 217 L CB -0.360 41.576 42.059 -0.204 0.000 0.917 217 L HN 0.217 nan 8.230 nan 0.000 0.441 218 L N -0.235 120.722 121.223 -0.444 0.000 2.043 218 L HA -0.226 4.113 4.340 -0.001 0.000 0.212 218 L C 2.601 179.226 176.870 -0.409 0.000 1.075 218 L CA 1.835 56.385 54.840 -0.483 0.000 0.752 218 L CB -0.482 41.153 42.059 -0.706 0.000 0.891 218 L HN 0.101 nan 8.230 nan 0.000 0.432 219 S N -0.815 114.656 115.700 -0.382 0.000 2.356 219 S HA -0.166 4.303 4.470 -0.001 0.000 0.223 219 S C 1.894 176.222 174.600 -0.454 0.000 1.032 219 S CA 1.788 59.771 58.200 -0.361 0.000 1.005 219 S CB -0.274 62.773 63.200 -0.255 0.000 0.867 219 S HN 0.418 nan 8.310 nan 0.000 0.449 220 M N 1.455 120.813 119.600 -0.404 0.000 2.086 220 M HA -0.102 4.377 4.480 -0.001 0.000 0.261 220 M C 2.242 178.235 176.300 -0.513 0.000 1.067 220 M CA 1.479 56.549 55.300 -0.384 0.000 1.116 220 M CB -1.570 30.879 32.600 -0.251 0.000 1.348 220 M HN 0.361 nan 8.290 nan 0.000 0.407 221 Q N 0.171 119.735 119.800 -0.395 0.000 2.050 221 Q HA -0.094 4.245 4.340 -0.001 0.000 0.202 221 Q C 2.330 178.119 176.000 -0.350 0.000 0.980 221 Q CA 1.836 57.445 55.803 -0.324 0.000 0.840 221 Q CB -0.306 28.271 28.738 -0.268 0.000 0.898 221 Q HN 0.604 nan 8.270 nan 0.000 0.424 222 A N 0.878 123.459 122.820 -0.398 0.000 1.873 222 A HA -0.081 4.238 4.320 -0.001 0.000 0.215 222 A C 2.310 179.560 177.584 -0.558 0.000 1.186 222 A CA 1.527 53.357 52.037 -0.345 0.000 0.616 222 A CB -1.273 17.535 19.000 -0.320 0.000 0.823 222 A HN 0.481 nan 8.150 nan 0.000 0.442 223 G N -0.541 107.627 108.800 -1.053 0.000 2.476 223 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.218 223 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.218 223 G C 1.880 176.106 174.900 -1.124 0.000 1.164 223 G CA 1.473 45.482 45.100 -1.819 0.000 0.768 223 G HN 0.472 nan 8.290 nan 0.000 0.560 224 S N -0.366 114.800 115.700 -0.890 0.000 2.348 224 S HA -0.144 4.325 4.470 -0.001 0.000 0.221 224 S C 1.993 176.500 174.600 -0.155 0.000 1.033 224 S CA 1.340 59.341 58.200 -0.331 0.000 1.010 224 S CB -0.488 62.578 63.200 -0.224 0.000 0.891 224 S HN 0.499 nan 8.310 nan 0.000 0.442 225 Y N 2.353 122.497 120.300 -0.259 0.000 2.114 225 Y HA -0.233 4.317 4.550 -0.001 0.000 0.282 225 Y C 2.184 178.076 175.900 -0.013 0.000 1.165 225 Y CA 1.872 59.912 58.100 -0.101 0.000 1.148 225 Y CB -0.769 37.637 38.460 -0.091 0.000 0.972 225 Y HN 0.328 nan 8.280 nan 0.000 0.504 226 Q N -0.672 118.883 119.800 -0.407 0.000 2.369 226 Q HA -0.076 4.263 4.340 -0.001 0.000 0.206 226 Q C 0.854 176.511 176.000 -0.571 0.000 0.963 226 Q CA 1.328 56.618 55.803 -0.856 0.000 0.894 226 Q CB -0.071 28.284 28.738 -0.638 0.000 0.965 226 Q HN 0.626 nan 8.270 nan 0.000 0.475 227 N N -1.253 117.324 118.700 -0.205 0.000 2.159 227 N HA 0.153 4.892 4.740 -0.001 0.000 0.217 227 N C 0.050 175.553 175.510 -0.012 0.000 1.223 227 N CA 0.282 53.337 53.050 0.009 0.000 0.896 227 N CB 1.593 40.150 38.487 0.117 0.000 1.064 227 N HN 0.179 nan 8.380 nan 0.000 0.518 228 G N 0.784 109.574 108.800 -0.016 0.000 2.356 228 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.296 228 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.296 228 G C -0.076 174.800 174.900 -0.041 0.000 1.022 228 G CA 0.533 45.615 45.100 -0.030 0.000 0.961 228 G HN 0.519 nan 8.290 nan 0.000 0.510 229 A N -0.709 122.104 122.820 -0.012 0.000 2.330 229 A HA 0.720 5.039 4.320 -0.001 0.000 0.327 229 A C 0.111 177.711 177.584 0.026 0.000 1.155 229 A CA -0.842 51.240 52.037 0.075 0.000 0.803 229 A CB 0.851 19.975 19.000 0.206 0.000 1.208 229 A HN 0.566 nan 8.150 nan 0.000 0.477 230 W N 1.778 123.133 121.300 0.091 0.000 2.170 230 W HA 0.396 5.055 4.660 -0.002 0.000 0.342 230 W C 0.884 177.497 176.519 0.157 0.000 1.294 230 W CA 1.201 58.602 57.345 0.093 0.000 1.246 230 W CB 0.722 30.216 29.460 0.056 0.000 1.156 230 W HN 0.823 nan 8.180 nan 0.000 0.572 231 S N 1.131 117.068 115.700 0.395 0.000 2.564 231 S HA 0.935 5.404 4.470 -0.001 0.000 0.274 231 S C -1.029 173.781 174.600 0.350 0.000 1.124 231 S CA -1.071 57.373 58.200 0.407 0.000 0.869 231 S CB 2.050 65.585 63.200 0.558 0.000 1.105 231 S HN 0.930 nan 8.310 nan 0.000 0.472 232 A N 0.652 123.683 122.820 0.352 0.000 2.455 232 A HA 0.940 5.259 4.320 -0.001 0.000 0.300 232 A C -0.628 177.179 177.584 0.372 0.000 1.040 232 A CA -0.537 51.679 52.037 0.300 0.000 0.697 232 A CB 1.445 20.575 19.000 0.217 0.000 1.265 232 A HN 1.989 nan 8.150 nan 0.000 0.407 233 A N 1.232 124.291 122.820 0.398 0.000 2.375 233 A HA 0.757 5.076 4.320 -0.001 0.000 0.291 233 A C -0.137 177.772 177.584 0.543 0.000 1.160 233 A CA 0.200 52.576 52.037 0.565 0.000 0.747 233 A CB 0.708 20.074 19.000 0.609 0.000 1.170 233 A HN 2.257 nan 8.150 nan 0.000 0.458 234 A N 2.285 125.335 122.820 0.384 0.000 2.253 234 A HA 0.712 5.031 4.320 -0.001 0.000 0.316 234 A C 0.582 178.090 177.584 -0.126 0.000 1.327 234 A CA 0.159 52.298 52.037 0.171 0.000 0.917 234 A CB 0.299 19.360 19.000 0.102 0.000 1.162 234 A HN 1.515 nan 8.150 nan 0.000 0.535 235 G N 1.070 109.597 108.800 -0.455 0.000 2.451 235 G HA2 0.501 4.460 3.960 -0.001 0.000 0.303 235 G HA3 0.501 4.460 3.960 -0.001 0.000 0.303 235 G C -0.287 174.344 174.900 -0.449 0.000 1.166 235 G CA -0.609 43.802 45.100 -1.149 0.000 0.884 235 G HN 0.780 nan 8.290 nan 0.000 0.514 236 K N 0.087 120.246 120.400 -0.402 0.000 2.265 236 K HA 0.557 4.876 4.320 -0.001 0.000 0.267 236 K C -0.140 176.350 176.600 -0.182 0.000 0.994 236 K CA -0.642 55.535 56.287 -0.183 0.000 0.860 236 K CB 1.339 33.781 32.500 -0.097 0.000 1.099 236 K HN 0.497 nan 8.250 nan 0.000 0.448 237 V N 0.535 120.385 119.914 -0.108 0.000 3.156 237 V HA 0.967 5.086 4.120 -0.001 0.000 0.311 237 V C 0.206 176.271 176.094 -0.048 0.000 1.208 237 V CA 0.017 62.265 62.300 -0.087 0.000 1.063 237 V CB 0.821 32.602 31.823 -0.070 0.000 1.098 237 V HN 1.050 nan 8.190 nan 0.000 0.452 238 G N 0.471 109.244 108.800 -0.044 0.000 2.728 238 G HA2 0.065 4.025 3.960 -0.001 0.000 0.294 238 G HA3 0.065 4.025 3.960 -0.001 0.000 0.294 238 G C -0.618 174.266 174.900 -0.026 0.000 1.342 238 G CA -0.009 45.075 45.100 -0.027 0.000 0.866 238 G HN 1.988 nan 8.290 nan 0.000 0.534 239 M N 1.313 120.907 119.600 -0.010 0.000 2.264 239 M HA 0.511 4.991 4.480 -0.001 0.000 0.340 239 M C 0.213 176.530 176.300 0.029 0.000 1.420 239 M CA 0.176 55.474 55.300 -0.004 0.000 1.254 239 M CB -0.047 32.555 32.600 0.004 0.000 1.575 239 M HN 0.494 nan 8.290 nan 0.000 0.452 240 E N 4.111 124.329 120.200 0.031 0.000 2.102 240 E HA 0.180 4.530 4.350 -0.001 0.000 0.263 240 E C -0.609 176.084 176.600 0.154 0.000 0.894 240 E CA -0.140 56.314 56.400 0.090 0.000 0.746 240 E CB 0.506 30.253 29.700 0.078 0.000 1.129 240 E HN 0.604 nan 8.360 nan 0.000 0.416 241 E N 2.796 123.131 120.200 0.226 0.000 2.252 241 E HA -0.267 4.082 4.350 -0.001 0.000 0.218 241 E C 0.614 177.452 176.600 0.397 0.000 1.253 241 E CA 1.087 57.705 56.400 0.364 0.000 0.705 241 E CB -1.772 28.265 29.700 0.562 0.000 1.172 241 E HN 1.083 nan 8.360 nan 0.000 0.369 242 G N -1.156 107.780 108.800 0.227 0.000 2.212 242 G HA2 -0.407 3.552 3.960 -0.001 0.000 0.266 242 G HA3 -0.407 3.552 3.960 -0.001 0.000 0.266 242 G C 0.489 175.273 174.900 -0.193 0.000 0.978 242 G CA 0.459 45.651 45.100 0.154 0.000 0.632 242 G HN 0.831 nan 8.290 nan 0.000 0.537 243 C N 1.555 120.702 119.300 -0.255 0.000 2.281 243 C HA 0.816 5.276 4.460 -0.001 0.000 0.325 243 C C 0.722 175.591 174.990 -0.201 0.000 1.282 243 C CA -0.843 57.911 59.018 -0.440 0.000 1.640 243 C CB -0.049 27.389 27.740 -0.504 0.000 2.288 243 C HN 0.584 nan 8.230 nan 0.000 0.507 244 M N 7.095 126.588 119.600 -0.179 0.000 2.184 244 M HA 0.477 4.956 4.480 -0.001 0.000 0.351 244 M C -1.024 175.211 176.300 -0.107 0.000 1.395 244 M CA 0.169 55.404 55.300 -0.109 0.000 1.117 244 M CB 0.120 32.671 32.600 -0.083 0.000 1.708 244 M HN 0.615 nan 8.290 nan 0.000 0.468 245 L N 5.797 126.963 121.223 -0.095 0.000 2.307 245 L HA 0.455 4.794 4.340 -0.001 0.000 0.284 245 L C -0.442 176.383 176.870 -0.075 0.000 1.023 245 L CA -1.271 53.507 54.840 -0.103 0.000 0.810 245 L CB 1.296 43.277 42.059 -0.129 0.000 1.231 245 L HN 0.627 nan 8.230 nan 0.000 0.423 246 L N 2.553 123.743 121.223 -0.054 0.000 2.578 246 L HA 0.151 4.490 4.340 -0.001 0.000 0.279 246 L C 0.873 177.734 176.870 -0.014 0.000 1.227 246 L CA 0.890 55.704 54.840 -0.043 0.000 0.900 246 L CB 0.607 42.641 42.059 -0.041 0.000 1.144 246 L HN 0.705 nan 8.230 nan 0.000 0.496 247 G N 1.864 110.630 108.800 -0.056 0.000 3.086 247 G HA2 0.142 4.101 3.960 -0.001 0.000 0.159 247 G HA3 0.142 4.101 3.960 -0.001 0.000 0.159 247 G C -0.153 174.835 174.900 0.147 0.000 1.654 247 G CA 0.153 45.256 45.100 0.004 0.000 1.078 247 G HN 0.879 nan 8.290 nan 0.000 0.558 248 H N -0.842 118.308 119.070 0.132 0.000 2.791 248 H HA -0.125 4.430 4.556 -0.002 0.000 0.302 248 H C 0.708 176.236 175.328 0.334 0.000 1.198 248 H CA 0.020 56.184 56.048 0.194 0.000 1.145 248 H CB -2.054 27.825 29.762 0.196 0.000 1.385 248 H HN 0.280 nan 8.280 nan 0.000 0.409 249 S N 0.099 116.048 115.700 0.415 0.000 2.558 249 S HA 0.312 4.781 4.470 -0.001 0.000 0.291 249 S C 1.095 175.881 174.600 0.310 0.000 1.306 249 S CA 0.382 58.827 58.200 0.409 0.000 1.056 249 S CB 0.954 64.300 63.200 0.244 0.000 0.836 249 S HN 0.681 nan 8.310 nan 0.000 0.504 250 C N 2.053 121.530 119.300 0.295 0.000 3.288 250 C HA 0.792 5.251 4.460 -0.001 0.000 0.318 250 C C -0.971 174.128 174.990 0.182 0.000 1.356 250 C CA -1.120 58.012 59.018 0.191 0.000 1.359 250 C CB 0.018 27.835 27.740 0.127 0.000 1.688 250 C HN 0.752 nan 8.230 nan 0.000 0.467 251 I N 1.527 122.186 120.570 0.149 0.000 2.509 251 I HA 0.677 4.846 4.170 -0.001 0.000 0.293 251 I C -0.768 175.449 176.117 0.168 0.000 1.020 251 I CA -0.654 60.754 61.300 0.180 0.000 1.088 251 I CB 2.094 40.199 38.000 0.175 0.000 1.267 251 I HN 0.604 nan 8.210 nan 0.000 0.430 252 V N 4.599 124.633 119.914 0.198 0.000 2.656 252 V HA 0.630 4.749 4.120 -0.001 0.000 0.307 252 V C 0.262 176.401 176.094 0.074 0.000 1.051 252 V CA -0.700 61.660 62.300 0.100 0.000 0.893 252 V CB 1.766 33.602 31.823 0.021 0.000 0.999 252 V HN 0.847 nan 8.190 nan 0.000 0.426 253 A N 5.403 128.146 122.820 -0.128 0.000 2.332 253 A HA 0.623 4.942 4.320 -0.001 0.000 0.258 253 A C -1.649 175.579 177.584 -0.592 0.000 1.087 253 A CA -1.324 50.340 52.037 -0.621 0.000 0.802 253 A CB 0.106 18.802 19.000 -0.506 0.000 1.042 253 A HN 0.700 nan 8.150 nan 0.000 0.489 254 P HA -0.104 nan 4.420 nan 0.000 0.226 254 P C 1.126 178.298 177.300 -0.212 0.000 1.146 254 P CA 1.898 64.702 63.100 -0.494 0.000 0.773 254 P CB -0.029 31.339 31.700 -0.552 0.000 0.772 255 T N -6.279 108.140 114.554 -0.225 0.000 3.081 255 T HA 0.343 4.692 4.350 -0.001 0.000 0.250 255 T C 1.601 176.241 174.700 -0.101 0.000 1.100 255 T CA 0.497 62.550 62.100 -0.078 0.000 1.038 255 T CB -0.406 68.376 68.868 -0.143 0.000 0.962 255 T HN 0.194 nan 8.240 nan 0.000 0.516 256 G N 1.363 110.079 108.800 -0.140 0.000 2.175 256 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.244 256 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.244 256 G C -0.260 174.536 174.900 -0.174 0.000 0.982 256 G CA -0.173 44.826 45.100 -0.168 0.000 0.641 256 G HN 0.627 nan 8.290 nan 0.000 0.527 257 E N 0.023 120.128 120.200 -0.158 0.000 2.338 257 E HA 0.501 4.850 4.350 -0.001 0.000 0.272 257 E C 0.348 176.899 176.600 -0.082 0.000 1.029 257 E CA -0.420 55.908 56.400 -0.120 0.000 0.872 257 E CB 1.215 30.853 29.700 -0.103 0.000 1.015 257 E HN 0.388 nan 8.360 nan 0.000 0.417 258 I N 3.545 124.077 120.570 -0.065 0.000 2.337 258 I HA -0.027 4.142 4.170 -0.001 0.000 0.291 258 I C 1.091 177.211 176.117 0.005 0.000 1.046 258 I CA -0.143 61.139 61.300 -0.029 0.000 1.324 258 I CB 0.831 38.799 38.000 -0.053 0.000 1.409 258 I HN 0.463 nan 8.210 nan 0.000 0.494 259 V N 3.045 122.991 119.914 0.053 0.000 3.661 259 V HA 0.608 4.727 4.120 -0.001 0.000 0.271 259 V C 0.596 176.736 176.094 0.077 0.000 1.315 259 V CA 0.222 62.569 62.300 0.078 0.000 1.072 259 V CB -0.029 31.883 31.823 0.148 0.000 0.830 259 V HN 0.682 nan 8.190 nan 0.000 0.443 260 A N 0.497 123.362 122.820 0.076 0.000 2.547 260 A HA 0.857 5.176 4.320 -0.001 0.000 0.297 260 A C -1.709 175.918 177.584 0.071 0.000 1.056 260 A CA -0.466 51.614 52.037 0.071 0.000 0.688 260 A CB 2.283 21.332 19.000 0.081 0.000 1.282 260 A HN 0.694 nan 8.150 nan 0.000 0.400 261 L N 1.452 122.715 121.223 0.067 0.000 2.526 261 L HA 0.720 5.059 4.340 -0.001 0.000 0.263 261 L C 0.216 177.151 176.870 0.109 0.000 0.943 261 L CA 0.220 55.107 54.840 0.078 0.000 0.859 261 L CB 2.358 44.423 42.059 0.011 0.000 1.313 261 L HN 1.038 nan 8.230 nan 0.000 0.406 262 T N -0.439 114.209 114.554 0.157 0.000 2.913 262 T HA 0.432 4.781 4.350 -0.001 0.000 0.297 262 T C 0.810 175.621 174.700 0.185 0.000 1.029 262 T CA 0.258 62.448 62.100 0.150 0.000 1.104 262 T CB 1.088 70.041 68.868 0.141 0.000 0.964 262 T HN 0.818 nan 8.240 nan 0.000 0.532 263 T N -1.930 112.701 114.554 0.128 0.000 2.959 263 T HA 0.220 4.569 4.350 -0.001 0.000 0.254 263 T C 1.108 175.851 174.700 0.072 0.000 1.003 263 T CA 0.283 62.454 62.100 0.118 0.000 0.950 263 T CB -0.315 68.608 68.868 0.093 0.000 1.090 263 T HN 0.938 nan 8.240 nan 0.000 0.503 264 T N 0.303 114.893 114.554 0.061 0.000 2.847 264 T HA 0.627 4.976 4.350 -0.001 0.000 0.279 264 T C 0.407 175.123 174.700 0.027 0.000 0.984 264 T CA -0.929 61.194 62.100 0.038 0.000 0.988 264 T CB 0.952 69.841 68.868 0.036 0.000 1.040 264 T HN 0.171 nan 8.240 nan 0.000 0.528 265 L N 0.804 122.035 121.223 0.013 0.000 3.062 265 L HA 0.425 4.764 4.340 -0.001 0.000 0.255 265 L C 0.453 177.328 176.870 0.008 0.000 1.274 265 L CA -0.225 54.615 54.840 0.001 0.000 1.047 265 L CB -0.212 41.839 42.059 -0.013 0.000 1.402 265 L HN 0.755 nan 8.230 nan 0.000 0.550 266 E N -1.191 119.020 120.200 0.018 0.000 2.428 266 E HA 0.284 4.633 4.350 -0.001 0.000 0.259 266 E C -1.035 175.583 176.600 0.030 0.000 0.930 266 E CA -1.170 55.243 56.400 0.022 0.000 0.823 266 E CB 1.139 30.853 29.700 0.024 0.000 1.403 266 E HN -0.056 nan 8.360 nan 0.000 0.415 267 D N 1.913 122.333 120.400 0.033 0.000 2.533 267 D HA 0.039 4.678 4.640 -0.001 0.000 0.236 267 D C -0.441 175.887 176.300 0.046 0.000 1.137 267 D CA 1.177 55.203 54.000 0.044 0.000 0.867 267 D CB 0.384 41.208 40.800 0.041 0.000 1.170 267 D HN 0.317 nan 8.370 nan 0.000 0.474 268 E N 0.746 120.980 120.200 0.056 0.000 2.381 268 E HA 0.331 4.680 4.350 -0.001 0.000 0.286 268 E C -1.968 174.665 176.600 0.055 0.000 0.960 268 E CA -0.679 55.753 56.400 0.053 0.000 0.793 268 E CB 1.299 31.030 29.700 0.053 0.000 1.225 268 E HN 0.099 nan 8.360 nan 0.000 0.420 269 V N 5.677 125.617 119.914 0.044 0.000 2.357 269 V HA 0.447 4.566 4.120 -0.001 0.000 0.284 269 V C 0.262 176.376 176.094 0.033 0.000 1.018 269 V CA -0.565 61.753 62.300 0.030 0.000 0.841 269 V CB 0.823 32.657 31.823 0.019 0.000 0.991 269 V HN 0.541 nan 8.190 nan 0.000 0.437 270 I N 2.659 123.251 120.570 0.037 0.000 2.648 270 I HA 0.969 5.138 4.170 -0.001 0.000 0.304 270 I C 0.056 176.195 176.117 0.036 0.000 1.009 270 I CA -0.316 61.011 61.300 0.046 0.000 1.114 270 I CB 2.356 40.397 38.000 0.068 0.000 1.293 270 I HN 0.645 nan 8.210 nan 0.000 0.449 271 T N 1.724 116.300 114.554 0.036 0.000 2.896 271 T HA 0.897 5.246 4.350 -0.001 0.000 0.297 271 T C -0.786 173.936 174.700 0.037 0.000 1.108 271 T CA -0.628 61.489 62.100 0.029 0.000 1.004 271 T CB 1.903 70.780 68.868 0.015 0.000 1.159 271 T HN 1.250 nan 8.240 nan 0.000 0.499 272 A N 0.891 123.727 122.820 0.025 0.000 2.572 272 A HA 0.914 5.233 4.320 -0.001 0.000 0.295 272 A C -0.107 177.455 177.584 -0.038 0.000 1.072 272 A CA -0.663 51.390 52.037 0.025 0.000 0.691 272 A CB 1.178 20.227 19.000 0.081 0.000 1.291 272 A HN 1.695 nan 8.150 nan 0.000 0.404 273 A N 1.153 123.950 122.820 -0.039 0.000 2.425 273 A HA 0.577 4.896 4.320 -0.001 0.000 0.249 273 A C -0.469 176.961 177.584 -0.257 0.000 1.084 273 A CA 0.008 51.986 52.037 -0.097 0.000 0.781 273 A CB 0.171 19.149 19.000 -0.036 0.000 1.019 273 A HN 1.162 nan 8.150 nan 0.000 0.490 274 L N 3.086 124.076 121.223 -0.389 0.000 2.406 274 L HA 0.380 4.719 4.340 -0.001 0.000 0.270 274 L C -1.403 175.115 176.870 -0.587 0.000 0.982 274 L CA -0.250 54.089 54.840 -0.836 0.000 0.843 274 L CB 1.507 43.141 42.059 -0.708 0.000 1.225 274 L HN 0.834 nan 8.230 nan 0.000 0.412 275 D N 4.550 124.659 120.400 -0.485 0.000 2.460 275 D HA 0.253 4.892 4.640 -0.001 0.000 0.232 275 D C 1.310 177.675 176.300 0.110 0.000 1.079 275 D CA -0.376 53.577 54.000 -0.078 0.000 0.864 275 D CB 0.909 41.772 40.800 0.104 0.000 1.048 275 D HN 0.496 nan 8.370 nan 0.000 0.523 276 L N 2.179 123.401 121.223 -0.002 0.000 2.189 276 L HA -0.158 4.181 4.340 -0.001 0.000 0.214 276 L C 1.253 178.245 176.870 0.205 0.000 1.097 276 L CA 0.928 55.840 54.840 0.120 0.000 0.764 276 L CB -0.123 41.948 42.059 0.021 0.000 0.900 276 L HN 0.370 nan 8.230 nan 0.000 0.436 277 D N -0.288 120.203 120.400 0.152 0.000 2.312 277 D HA -0.093 4.547 4.640 -0.001 0.000 0.211 277 D C 2.253 178.644 176.300 0.152 0.000 0.964 277 D CA 0.506 54.580 54.000 0.123 0.000 0.877 277 D CB -0.054 40.797 40.800 0.085 0.000 0.924 277 D HN 0.263 nan 8.370 nan 0.000 0.515 278 R N 0.318 120.966 120.500 0.246 0.000 2.148 278 R HA -0.051 4.288 4.340 -0.001 0.000 0.227 278 R C 2.330 178.678 176.300 0.081 0.000 1.103 278 R CA 0.340 56.551 56.100 0.185 0.000 0.983 278 R CB -1.131 29.339 30.300 0.284 0.000 0.874 278 R HN 0.282 nan 8.270 nan 0.000 0.451 279 C N 0.729 120.097 119.300 0.113 0.000 2.391 279 C HA -0.132 4.327 4.460 -0.001 0.000 0.276 279 C C 2.628 177.627 174.990 0.015 0.000 1.217 279 C CA 0.704 59.738 59.018 0.027 0.000 1.766 279 C CB -1.036 26.749 27.740 0.075 0.000 2.046 279 C HN 0.492 nan 8.230 nan 0.000 0.475 280 R N 0.907 121.431 120.500 0.040 0.000 2.119 280 R HA -0.199 4.140 4.340 -0.001 0.000 0.246 280 R C 2.088 178.436 176.300 0.081 0.000 1.146 280 R CA 1.757 57.874 56.100 0.028 0.000 0.962 280 R CB -0.522 29.803 30.300 0.042 0.000 0.863 280 R HN 0.695 nan 8.270 nan 0.000 0.442 281 E N 0.070 120.329 120.200 0.098 0.000 2.169 281 E HA -0.232 4.117 4.350 -0.001 0.000 0.202 281 E C 1.799 178.474 176.600 0.126 0.000 1.016 281 E CA 1.148 57.621 56.400 0.121 0.000 0.817 281 E CB 0.011 29.722 29.700 0.019 0.000 0.736 281 E HN 0.237 nan 8.360 nan 0.000 0.462 282 L N -0.361 120.890 121.223 0.046 0.000 2.269 282 L HA 0.046 4.385 4.340 -0.001 0.000 0.200 282 L C 2.100 178.964 176.870 -0.010 0.000 1.069 282 L CA 0.795 55.636 54.840 0.002 0.000 0.804 282 L CB -0.785 41.302 42.059 0.046 0.000 0.987 282 L HN 0.010 nan 8.230 nan 0.000 0.468 283 R N 0.654 121.119 120.500 -0.058 0.000 2.280 283 R HA -0.032 4.307 4.340 -0.001 0.000 0.207 283 R C 1.186 177.385 176.300 -0.169 0.000 1.043 283 R CA 0.429 56.425 56.100 -0.173 0.000 1.006 283 R CB -0.054 30.115 30.300 -0.219 0.000 0.885 283 R HN 0.498 nan 8.270 nan 0.000 0.467 284 E N -1.139 118.956 120.200 -0.175 0.000 2.498 284 E HA 0.083 4.432 4.350 -0.001 0.000 0.203 284 E C 0.325 176.572 176.600 -0.588 0.000 1.013 284 E CA -0.036 56.147 56.400 -0.363 0.000 0.927 284 E CB 0.526 29.969 29.700 -0.428 0.000 1.012 284 E HN 0.354 nan 8.360 nan 0.000 0.482 285 H N -0.640 118.414 119.070 -0.026 0.000 5.260 285 H HA 0.156 4.712 4.556 -0.001 0.000 0.088 285 H C 1.723 177.050 175.328 -0.002 0.000 1.309 285 H CA -0.389 55.653 56.048 -0.011 0.000 0.380 285 H CB -0.415 29.314 29.762 -0.055 0.000 1.656 285 H HN -0.060 nan 8.280 nan 0.000 0.116 286 I N 0.855 121.401 120.570 -0.040 0.000 2.264 286 I HA -0.244 3.926 4.170 -0.001 0.000 0.248 286 I C 0.331 176.218 176.117 -0.382 0.000 1.111 286 I CA 1.562 62.643 61.300 -0.364 0.000 1.382 286 I CB 0.086 37.689 38.000 -0.661 0.000 1.060 286 I HN 0.067 nan 8.210 nan 0.000 0.418 287 F N 0.860 120.817 119.950 0.011 0.000 2.963 287 F HA 0.300 4.826 4.527 -0.002 0.000 0.321 287 F C 0.372 176.149 175.800 -0.039 0.000 1.234 287 F CA -1.190 56.830 58.000 0.032 0.000 1.296 287 F CB -1.222 37.737 39.000 -0.067 0.000 0.981 287 F HN -0.040 nan 8.300 nan 0.000 0.507 288 N N 1.182 120.027 118.700 0.241 0.000 2.416 288 N HA -0.074 4.665 4.740 -0.001 0.000 0.271 288 N C 0.964 176.632 175.510 0.265 0.000 1.245 288 N CA 0.292 53.400 53.050 0.095 0.000 0.940 288 N CB 0.057 38.546 38.487 0.002 0.000 1.175 288 N HN 0.042 nan 8.380 nan 0.000 0.483 289 F N 2.604 122.616 119.950 0.103 0.000 2.171 289 F HA -0.058 4.468 4.527 -0.002 0.000 0.300 289 F C 2.183 178.013 175.800 0.051 0.000 1.090 289 F CA 0.831 58.888 58.000 0.095 0.000 1.293 289 F CB -0.378 38.663 39.000 0.068 0.000 1.013 289 F HN 0.538 nan 8.300 nan 0.000 0.486 290 K N 0.069 120.579 120.400 0.184 0.000 2.103 290 K HA -0.007 4.312 4.320 -0.001 0.000 0.204 290 K C 2.202 178.797 176.600 -0.008 0.000 1.052 290 K CA 0.954 57.284 56.287 0.071 0.000 0.945 290 K CB -0.103 32.414 32.500 0.028 0.000 0.722 290 K HN 0.140 nan 8.250 nan 0.000 0.443 291 A N -0.152 122.603 122.820 -0.108 0.000 1.968 291 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 291 A C 1.286 178.702 177.584 -0.280 0.000 1.169 291 A CA 1.355 53.205 52.037 -0.312 0.000 0.638 291 A CB -0.360 18.258 19.000 -0.637 0.000 0.812 291 A HN 0.448 nan 8.150 nan 0.000 0.446 292 H N -2.670 116.474 119.070 0.123 0.000 2.657 292 H HA 0.272 4.827 4.556 -0.001 0.000 0.262 292 H C 0.988 176.403 175.328 0.146 0.000 0.965 292 H CA -0.482 55.647 56.048 0.135 0.000 1.184 292 H CB 0.396 30.260 29.762 0.170 0.000 1.443 292 H HN 0.211 nan 8.280 nan 0.000 0.462 293 R N 1.580 122.247 120.500 0.279 0.000 2.694 293 R HA 0.037 4.376 4.340 -0.001 0.000 0.268 293 R C -0.191 176.158 176.300 0.081 0.000 1.061 293 R CA 0.327 56.557 56.100 0.216 0.000 1.133 293 R CB 0.465 30.848 30.300 0.137 0.000 1.020 293 R HN 0.261 nan 8.270 nan 0.000 0.475 294 Q N 2.662 122.421 119.800 -0.068 0.000 2.470 294 Q HA 0.167 4.506 4.340 -0.001 0.000 0.389 294 Q C -2.045 173.415 176.000 -0.900 0.000 0.888 294 Q CA -1.489 54.119 55.803 -0.325 0.000 1.106 294 Q CB 1.464 30.150 28.738 -0.087 0.000 1.368 294 Q HN 0.504 nan 8.270 nan 0.000 0.403 295 P HA -0.252 nan 4.420 nan 0.000 0.219 295 P C 1.383 178.396 177.300 -0.478 0.000 1.145 295 P CA 1.425 64.160 63.100 -0.608 0.000 0.813 295 P CB 0.210 31.809 31.700 -0.169 0.000 0.771 296 Q N -0.889 118.656 119.800 -0.425 0.000 2.435 296 Q HA -0.158 4.181 4.340 -0.001 0.000 0.207 296 Q C 0.618 176.353 176.000 -0.442 0.000 0.956 296 Q CA 1.494 57.072 55.803 -0.374 0.000 0.917 296 Q CB -0.822 27.689 28.738 -0.379 0.000 0.997 296 Q HN 0.404 nan 8.270 nan 0.000 0.497 297 H N -1.221 117.690 119.070 -0.266 0.000 2.652 297 H HA 0.155 4.711 4.556 -0.001 0.000 0.274 297 H C -0.020 175.372 175.328 0.107 0.000 1.021 297 H CA 0.055 56.057 56.048 -0.077 0.000 1.187 297 H CB 0.475 30.209 29.762 -0.047 0.000 1.505 297 H HN 0.181 nan 8.280 nan 0.000 0.530 298 Y N -0.646 119.696 120.300 0.070 0.000 2.468 298 Y HA 0.277 4.827 4.550 -0.001 0.000 0.268 298 Y C 2.207 178.122 175.900 0.025 0.000 1.177 298 Y CA -0.189 57.934 58.100 0.039 0.000 1.265 298 Y CB -0.431 38.036 38.460 0.011 0.000 1.103 298 Y HN 0.238 nan 8.280 nan 0.000 0.522 299 G N 0.675 109.561 108.800 0.144 0.000 2.503 299 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.221 299 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.221 299 G C 1.679 176.629 174.900 0.084 0.000 1.131 299 G CA 1.059 46.209 45.100 0.084 0.000 0.756 299 G HN 0.406 nan 8.290 nan 0.000 0.572 300 L N 0.726 122.003 121.223 0.089 0.000 2.362 300 L HA 0.165 4.504 4.340 -0.001 0.000 0.219 300 L C 2.457 179.377 176.870 0.083 0.000 1.134 300 L CA 0.959 55.843 54.840 0.072 0.000 0.807 300 L CB -0.248 41.851 42.059 0.067 0.000 0.927 300 L HN 0.309 nan 8.230 nan 0.000 0.447 301 I N -1.645 118.981 120.570 0.093 0.000 2.394 301 I HA -0.275 3.894 4.170 -0.001 0.000 0.251 301 I C 1.729 177.914 176.117 0.113 0.000 1.136 301 I CA 0.897 62.251 61.300 0.090 0.000 1.425 301 I CB -0.404 37.634 38.000 0.063 0.000 1.079 301 I HN 0.302 nan 8.210 nan 0.000 0.425 302 C N 0.350 119.724 119.300 0.123 0.000 2.906 302 C HA 0.177 4.636 4.460 -0.001 0.000 0.274 302 C C 1.009 176.135 174.990 0.226 0.000 1.257 302 C CA -0.622 58.495 59.018 0.166 0.000 1.695 302 C CB -1.391 26.436 27.740 0.145 0.000 1.958 302 C HN 0.336 nan 8.230 nan 0.000 0.619 303 E N 1.222 121.504 120.200 0.137 0.000 2.360 303 E HA 0.439 4.788 4.350 -0.001 0.000 0.269 303 E C -0.491 176.199 176.600 0.149 0.000 1.022 303 E CA 0.345 56.775 56.400 0.049 0.000 0.887 303 E CB 0.611 30.315 29.700 0.007 0.000 0.990 303 E HN 0.582 nan 8.360 nan 0.000 0.426 304 F N 0.000 119.963 119.950 0.022 0.000 2.286 304 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 304 F CA 0.000 58.011 58.000 0.019 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