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 2pbk_1_B DATA FIRST_RESID 3 DATA SEQUENCE QGLYVGGFVD VVSCPKLEQE LYLDPDQVTD YLPVTEPLPI TIEHLPETEV DATA SEQUENCE GWTLGLFQVS HGIFCTGAIT SPAFLELASR LADTSHVARA PVKNLPKEPL DATA SEQUENCE LEILHTWLPG LSLSSIHPRE LSQXPSGPVF QHVSLCALGR RRGTVAVYGH DATA SEQUENCE DAEWVVSRFS SVSKSERAHI LQHVSSCRLE DLSTPNFVSP LETLMAKAID DATA SEQUENCE AGFIRDRLDL LKTDRGVASI LSPVYLKA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.022 176.000 0.037 0.000 1.003 3 Q CA 0.000 55.787 55.803 -0.026 0.000 1.022 3 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 4 G N 1.928 110.773 108.800 0.075 0.000 2.606 4 G HA2 0.454 4.413 3.960 -0.001 0.000 0.252 4 G HA3 0.454 4.413 3.960 -0.001 0.000 0.252 4 G C -1.054 173.856 174.900 0.017 0.000 1.206 4 G CA -0.312 44.747 45.100 -0.070 0.000 0.861 4 G HN 0.242 nan 8.290 nan 0.000 0.561 5 L N 0.961 122.073 121.223 -0.184 0.000 2.372 5 L HA 0.497 4.836 4.340 -0.001 0.000 0.273 5 L C -1.272 175.495 176.870 -0.171 0.000 0.989 5 L CA -0.900 53.903 54.840 -0.061 0.000 0.841 5 L CB 0.931 42.998 42.059 0.012 0.000 1.225 5 L HN 0.533 nan 8.230 nan 0.000 0.414 6 Y N 3.126 123.493 120.300 0.112 0.000 2.453 6 Y HA 0.641 5.190 4.550 -0.001 0.000 0.326 6 Y C -0.106 175.864 175.900 0.116 0.000 1.186 6 Y CA -0.551 57.619 58.100 0.117 0.000 1.200 6 Y CB 2.098 40.638 38.460 0.133 0.000 1.247 6 Y HN 0.242 nan 8.280 nan 0.000 0.482 7 V N 1.224 121.262 119.914 0.207 0.000 2.735 7 V HA 0.944 5.064 4.120 -0.001 0.000 0.310 7 V C -0.541 175.521 176.094 -0.054 0.000 1.061 7 V CA -0.290 61.999 62.300 -0.018 0.000 0.913 7 V CB 1.703 33.428 31.823 -0.162 0.000 1.005 7 V HN 0.880 nan 8.190 nan 0.000 0.428 8 G N 2.721 111.449 108.800 -0.120 0.000 2.619 8 G HA2 0.893 4.852 3.960 -0.001 0.000 0.296 8 G HA3 0.893 4.852 3.960 -0.001 0.000 0.296 8 G C -0.420 174.211 174.900 -0.448 0.000 1.334 8 G CA -0.250 44.666 45.100 -0.308 0.000 0.934 8 G HN 1.623 nan 8.290 nan 0.000 0.476 9 G N -1.076 107.032 108.800 -1.154 0.000 2.321 9 G HA2 0.450 4.409 3.960 -0.001 0.000 0.298 9 G HA3 0.450 4.409 3.960 -0.001 0.000 0.298 9 G C -1.492 172.793 174.900 -1.026 0.000 1.385 9 G CA -0.998 43.566 45.100 -0.894 0.000 0.856 9 G HN 0.535 nan 8.290 nan 0.000 0.584 10 F N 0.421 120.198 119.950 -0.288 0.000 2.412 10 F HA 0.406 4.932 4.527 -0.001 0.000 0.348 10 F C 1.817 177.550 175.800 -0.112 0.000 1.102 10 F CA 0.364 58.295 58.000 -0.114 0.000 1.196 10 F CB 1.890 40.936 39.000 0.076 0.000 1.144 10 F HN 0.400 nan 8.300 nan 0.000 0.541 11 V N -1.765 118.177 119.914 0.048 0.000 3.650 11 V HA 0.265 4.384 4.120 -0.001 0.000 0.271 11 V C -0.387 175.749 176.094 0.070 0.000 1.281 11 V CA 0.364 62.677 62.300 0.022 0.000 1.120 11 V CB -0.184 31.604 31.823 -0.057 0.000 0.856 11 V HN 0.752 nan 8.190 nan 0.000 0.443 12 D N -0.923 119.556 120.400 0.131 0.000 2.886 12 D HA 0.515 5.155 4.640 -0.001 0.000 0.216 12 D C -1.496 174.830 176.300 0.045 0.000 1.256 12 D CA -0.248 53.797 54.000 0.075 0.000 0.844 12 D CB 2.547 43.373 40.800 0.044 0.000 1.669 12 D HN -0.037 nan 8.370 nan 0.000 0.513 13 V N 4.199 124.058 119.914 -0.091 0.000 2.409 13 V HA 0.207 4.326 4.120 -0.001 0.000 0.291 13 V C 1.272 177.216 176.094 -0.249 0.000 1.020 13 V CA -0.664 61.433 62.300 -0.338 0.000 0.848 13 V CB 1.501 33.059 31.823 -0.442 0.000 0.990 13 V HN 0.673 nan 8.190 nan 0.000 0.430 14 V N 3.573 123.327 119.914 -0.267 0.000 2.407 14 V HA -0.113 4.006 4.120 -0.001 0.000 0.248 14 V C 1.872 177.906 176.094 -0.100 0.000 1.055 14 V CA 2.253 64.481 62.300 -0.120 0.000 1.049 14 V CB 0.037 31.811 31.823 -0.082 0.000 0.662 14 V HN 1.009 nan 8.190 nan 0.000 0.455 15 S N -1.663 113.929 115.700 -0.181 0.000 2.596 15 S HA 0.214 4.683 4.470 -0.001 0.000 0.248 15 S C -0.039 174.509 174.600 -0.086 0.000 1.162 15 S CA -0.657 57.481 58.200 -0.103 0.000 1.185 15 S CB -0.692 62.452 63.200 -0.093 0.000 0.833 15 S HN 0.392 nan 8.310 nan 0.000 0.472 16 C N 2.533 121.791 119.300 -0.071 0.000 2.376 16 C HA 0.641 5.100 4.460 -0.001 0.000 0.335 16 C C -2.244 172.738 174.990 -0.012 0.000 1.229 16 C CA -1.516 57.479 59.018 -0.038 0.000 1.867 16 C CB 0.933 28.652 27.740 -0.034 0.000 2.319 16 C HN 0.416 nan 8.230 nan 0.000 0.515 17 P HA 0.132 nan 4.420 nan 0.000 0.266 17 P C -0.534 176.762 177.300 -0.007 0.000 1.195 17 P CA 0.285 63.377 63.100 -0.013 0.000 0.768 17 P CB 0.390 32.082 31.700 -0.013 0.000 0.838 18 K N 2.271 122.656 120.400 -0.026 0.000 2.123 18 K HA 0.462 4.782 4.320 -0.001 0.000 0.248 18 K C 0.144 176.714 176.600 -0.049 0.000 0.969 18 K CA -0.558 55.714 56.287 -0.026 0.000 0.882 18 K CB 1.793 34.258 32.500 -0.059 0.000 1.080 18 K HN 0.311 nan 8.250 nan 0.000 0.441 19 L N -0.036 121.169 121.223 -0.031 0.000 1.906 19 L HA 0.186 4.526 4.340 -0.001 0.000 0.169 19 L C -0.687 176.170 176.870 -0.022 0.000 1.261 19 L CA 0.615 55.438 54.840 -0.030 0.000 1.110 19 L CB 0.317 42.368 42.059 -0.012 0.000 2.318 19 L HN 0.600 nan 8.230 nan 0.000 0.489 20 E N 1.569 121.768 120.200 -0.002 0.000 2.180 20 E HA 0.057 4.406 4.350 -0.001 0.000 0.283 20 E C 0.075 176.679 176.600 0.008 0.000 1.061 20 E CA 0.019 56.420 56.400 0.003 0.000 0.861 20 E CB 1.303 31.007 29.700 0.007 0.000 1.056 20 E HN 0.305 nan 8.360 nan 0.000 0.407 21 Q N 3.135 122.937 119.800 0.003 0.000 2.135 21 Q HA -0.261 4.079 4.340 -0.001 0.000 0.204 21 Q C 1.783 177.785 176.000 0.004 0.000 0.981 21 Q CA 2.056 57.868 55.803 0.016 0.000 0.856 21 Q CB 0.133 28.884 28.738 0.021 0.000 0.902 21 Q HN 0.665 nan 8.270 nan 0.000 0.425 22 E N -0.450 119.719 120.200 -0.051 0.000 2.268 22 E HA -0.172 4.178 4.350 -0.001 0.000 0.195 22 E C 1.498 177.991 176.600 -0.178 0.000 0.995 22 E CA 0.840 57.106 56.400 -0.224 0.000 0.836 22 E CB -0.154 29.432 29.700 -0.190 0.000 0.763 22 E HN 0.416 nan 8.360 nan 0.000 0.491 23 L N 0.162 121.354 121.223 -0.051 0.000 2.567 23 L HA 0.133 4.472 4.340 -0.001 0.000 0.225 23 L C 0.473 177.373 176.870 0.050 0.000 1.119 23 L CA -0.437 54.394 54.840 -0.014 0.000 0.871 23 L CB -0.001 42.065 42.059 0.013 0.000 1.036 23 L HN 0.183 nan 8.230 nan 0.000 0.459 24 Y N 1.737 121.995 120.300 -0.070 0.000 2.442 24 Y HA 0.254 4.803 4.550 -0.001 0.000 0.330 24 Y C -0.304 175.575 175.900 -0.036 0.000 1.129 24 Y CA -0.570 57.505 58.100 -0.042 0.000 1.365 24 Y CB 0.344 38.783 38.460 -0.035 0.000 1.233 24 Y HN -0.099 nan 8.280 nan 0.000 0.529 25 L N 6.960 127.861 121.223 -0.537 0.000 2.324 25 L HA 0.234 4.573 4.340 -0.001 0.000 0.274 25 L C -0.515 175.869 176.870 -0.811 0.000 1.012 25 L CA -0.765 53.780 54.840 -0.491 0.000 0.859 25 L CB 0.966 42.922 42.059 -0.172 0.000 1.224 25 L HN 0.564 nan 8.230 nan 0.000 0.429 26 D N 5.991 125.902 120.400 -0.815 0.000 2.338 26 D HA 0.104 4.743 4.640 -0.001 0.000 0.255 26 D C -1.463 174.717 176.300 -0.201 0.000 1.237 26 D CA -1.854 51.798 54.000 -0.581 0.000 0.883 26 D CB 1.643 42.302 40.800 -0.234 0.000 1.087 26 D HN 0.202 nan 8.370 nan 0.000 0.485 27 P HA -0.115 nan 4.420 nan 0.000 0.218 27 P C 0.914 178.218 177.300 0.007 0.000 1.148 27 P CA 1.387 64.473 63.100 -0.023 0.000 0.822 27 P CB -0.082 31.621 31.700 0.006 0.000 0.784 28 D N -0.230 120.177 120.400 0.013 0.000 2.264 28 D HA -0.174 4.466 4.640 -0.001 0.000 0.208 28 D C 1.990 178.304 176.300 0.023 0.000 0.966 28 D CA 1.052 55.066 54.000 0.023 0.000 0.864 28 D CB -0.727 nan 40.800 nan 0.000 0.933 28 D HN 0.306 nan 8.370 nan 0.000 0.499 29 Q N -0.614 119.196 119.800 0.017 0.000 2.390 29 Q HA 0.068 4.408 4.340 -0.001 0.000 0.216 29 Q C 2.320 178.377 176.000 0.095 0.000 0.916 29 Q CA 0.955 56.782 55.803 0.040 0.000 0.911 29 Q CB 0.606 29.355 28.738 0.018 0.000 1.035 29 Q HN 0.527 nan 8.270 nan 0.000 0.541 30 V N -1.012 118.957 119.914 0.091 0.000 2.970 30 V HA -0.125 3.994 4.120 -0.001 0.000 0.260 30 V C 2.099 178.308 176.094 0.192 0.000 1.100 30 V CA 1.627 64.047 62.300 0.199 0.000 1.122 30 V CB -1.476 30.480 31.823 0.221 0.000 0.721 30 V HN 0.491 nan 8.190 nan 0.000 0.483 31 T N -1.622 112.988 114.554 0.094 0.000 2.737 31 T HA -0.289 4.060 4.350 -0.001 0.000 0.269 31 T C 1.522 176.228 174.700 0.009 0.000 1.040 31 T CA 1.962 64.093 62.100 0.052 0.000 1.142 31 T CB -0.816 68.064 68.868 0.020 0.000 0.861 31 T HN 0.505 nan 8.240 nan 0.000 0.456 32 D N 0.328 120.691 120.400 -0.063 0.000 2.310 32 D HA 0.002 4.642 4.640 -0.001 0.000 0.212 32 D C 0.930 176.988 176.300 -0.404 0.000 0.965 32 D CA 0.856 54.697 54.000 -0.264 0.000 0.879 32 D CB -0.196 40.344 40.800 -0.433 0.000 0.921 32 D HN 0.629 nan 8.370 nan 0.000 0.510 33 Y N -0.428 119.913 120.300 0.067 0.000 2.467 33 Y HA 0.315 4.865 4.550 -0.001 0.000 0.250 33 Y C 0.658 176.688 175.900 0.217 0.000 1.155 33 Y CA -0.211 57.962 58.100 0.122 0.000 1.249 33 Y CB 0.847 39.339 38.460 0.053 0.000 1.146 33 Y HN -0.235 nan 8.280 nan 0.000 0.524 34 L N 1.827 123.177 121.223 0.211 0.000 2.354 34 L HA 0.504 4.843 4.340 -0.001 0.000 0.269 34 L C -2.313 174.572 176.870 0.024 0.000 1.005 34 L CA -2.149 52.745 54.840 0.089 0.000 0.819 34 L CB 2.082 44.181 42.059 0.068 0.000 1.311 34 L HN -0.153 nan 8.230 nan 0.000 0.423 35 P HA 0.183 nan 4.420 nan 0.000 0.276 35 P C -1.012 176.183 177.300 -0.176 0.000 1.244 35 P CA -0.376 62.625 63.100 -0.164 0.000 0.801 35 P CB 1.454 33.023 31.700 -0.218 0.000 1.006 36 V N 1.954 121.692 119.914 -0.293 0.000 2.350 36 V HA 0.174 4.293 4.120 -0.001 0.000 0.276 36 V C 1.525 177.440 176.094 -0.298 0.000 1.028 36 V CA 0.159 62.338 62.300 -0.201 0.000 0.860 36 V CB 0.456 32.179 31.823 -0.166 0.000 0.990 36 V HN 0.820 nan 8.190 nan 0.000 0.453 37 T N 0.093 114.531 114.554 -0.193 0.000 2.990 37 T HA 0.148 4.497 4.350 -0.001 0.000 0.250 37 T C 0.629 175.339 174.700 0.017 0.000 1.041 37 T CA -0.116 61.896 62.100 -0.145 0.000 1.010 37 T CB 0.194 68.985 68.868 -0.129 0.000 1.003 37 T HN 0.591 nan 8.240 nan 0.000 0.499 38 E N 3.378 123.578 120.200 0.002 0.000 2.415 38 E HA 0.140 4.490 4.350 -0.001 0.000 0.263 38 E C -2.475 174.139 176.600 0.024 0.000 0.995 38 E CA -1.950 54.457 56.400 0.012 0.000 0.915 38 E CB 0.504 30.215 29.700 0.018 0.000 0.951 38 E HN 0.166 nan 8.360 nan 0.000 0.449 39 P HA 0.045 nan 4.420 nan 0.000 0.267 39 P C -0.886 176.537 177.300 0.206 0.000 1.209 39 P CA 0.389 63.534 63.100 0.076 0.000 0.763 39 P CB 0.364 31.999 31.700 -0.109 0.000 0.816 40 L N 5.973 127.359 121.223 0.272 0.000 2.334 40 L HA 0.502 4.842 4.340 -0.001 0.000 0.275 40 L C -2.137 174.950 176.870 0.362 0.000 1.036 40 L CA -2.740 52.277 54.840 0.294 0.000 0.807 40 L CB 1.321 43.474 42.059 0.156 0.000 1.231 40 L HN 0.152 nan 8.230 nan 0.000 0.438 41 P HA 0.174 nan 4.420 nan 0.000 0.271 41 P C -0.773 176.448 177.300 -0.131 0.000 1.216 41 P CA 0.141 63.142 63.100 -0.166 0.000 0.776 41 P CB 0.562 32.153 31.700 -0.182 0.000 0.881 42 I N 2.357 122.751 120.570 -0.293 0.000 2.339 42 I HA 0.326 4.496 4.170 -0.001 0.000 0.290 42 I C 0.886 176.808 176.117 -0.324 0.000 0.994 42 I CA -0.183 60.976 61.300 -0.235 0.000 1.191 42 I CB 1.398 39.268 38.000 -0.218 0.000 1.343 42 I HN 0.366 nan 8.210 nan 0.000 0.458 43 T N 3.577 117.961 114.554 -0.283 0.000 2.888 43 T HA 0.668 5.017 4.350 -0.001 0.000 0.288 43 T C -0.335 174.175 174.700 -0.316 0.000 1.063 43 T CA -0.850 61.059 62.100 -0.317 0.000 1.010 43 T CB 1.789 70.443 68.868 -0.356 0.000 1.214 43 T HN 0.274 nan 8.240 nan 0.000 0.533 44 I N 1.494 121.897 120.570 -0.279 0.000 2.304 44 I HA 0.294 4.464 4.170 -0.001 0.000 0.291 44 I C 0.345 176.332 176.117 -0.217 0.000 1.018 44 I CA -0.421 60.719 61.300 -0.267 0.000 1.260 44 I CB 0.598 38.482 38.000 -0.193 0.000 1.390 44 I HN 0.920 nan 8.210 nan 0.000 0.475 45 E N 6.168 126.203 120.200 -0.274 0.000 2.360 45 E HA -0.257 4.092 4.350 -0.001 0.000 0.238 45 E C -0.222 176.297 176.600 -0.135 0.000 1.186 45 E CA 0.414 56.684 56.400 -0.217 0.000 0.719 45 E CB -1.175 28.492 29.700 -0.056 0.000 1.236 45 E HN 0.762 nan 8.360 nan 0.000 0.386 46 H N -3.760 115.299 119.070 -0.019 0.000 2.861 46 H HA -0.215 4.340 4.556 -0.001 0.000 0.289 46 H C -0.027 175.243 175.328 -0.097 0.000 1.176 46 H CA 1.379 57.411 56.048 -0.027 0.000 1.146 46 H CB -1.940 27.883 29.762 0.101 0.000 1.330 46 H HN 0.326 nan 8.280 nan 0.000 0.379 47 L N 2.920 124.102 121.223 -0.068 0.000 2.259 47 L HA 0.140 4.480 4.340 -0.001 0.000 0.288 47 L C -0.804 175.980 176.870 -0.143 0.000 1.051 47 L CA -1.583 53.213 54.840 -0.074 0.000 0.824 47 L CB 1.130 43.150 42.059 -0.065 0.000 1.206 47 L HN -0.108 nan 8.230 nan 0.000 0.429 48 P HA -0.147 nan 4.420 nan 0.000 0.222 48 P C 0.503 177.717 177.300 -0.144 0.000 1.147 48 P CA 1.061 64.065 63.100 -0.160 0.000 0.790 48 P CB 0.399 32.040 31.700 -0.098 0.000 0.780 49 E N -0.196 119.923 120.200 -0.135 0.000 2.437 49 E HA 0.034 4.383 4.350 -0.001 0.000 0.189 49 E C 0.777 177.245 176.600 -0.220 0.000 1.054 49 E CA 0.480 56.791 56.400 -0.149 0.000 0.874 49 E CB -0.565 29.053 29.700 -0.136 0.000 1.011 49 E HN 0.349 nan 8.360 nan 0.000 0.474 50 T N -1.891 112.547 114.554 -0.194 0.000 3.256 50 T HA 0.261 4.610 4.350 -0.001 0.000 0.249 50 T C 0.200 174.895 174.700 -0.008 0.000 0.975 50 T CA -0.570 61.450 62.100 -0.134 0.000 1.011 50 T CB -0.247 68.569 68.868 -0.087 0.000 1.127 50 T HN -0.121 nan 8.240 nan 0.000 0.543 51 E N 1.173 121.327 120.200 -0.077 0.000 2.366 51 E HA 0.200 4.550 4.350 -0.001 0.000 0.266 51 E C 1.130 177.610 176.600 -0.200 0.000 1.015 51 E CA -0.239 56.023 56.400 -0.230 0.000 0.906 51 E CB 1.293 30.798 29.700 -0.325 0.000 0.979 51 E HN 0.457 nan 8.360 nan 0.000 0.443 52 V N 0.257 119.925 119.914 -0.410 0.000 3.605 52 V HA 0.501 4.620 4.120 -0.001 0.000 0.284 52 V C 0.618 176.469 176.094 -0.405 0.000 1.386 52 V CA 0.601 62.590 62.300 -0.519 0.000 1.053 52 V CB 0.376 31.587 31.823 -1.020 0.000 0.857 52 V HN 0.700 nan 8.190 nan 0.000 0.436 53 G N -0.854 107.636 108.800 -0.517 0.000 2.336 53 G HA2 0.398 4.357 3.960 -0.001 0.000 0.286 53 G HA3 0.398 4.357 3.960 -0.001 0.000 0.286 53 G C -2.477 171.997 174.900 -0.710 0.000 1.269 53 G CA -0.488 44.334 45.100 -0.462 0.000 0.873 53 G HN 0.298 nan 8.290 nan 0.000 0.494 54 W N 0.343 121.622 121.300 -0.034 0.000 3.138 54 W HA 0.560 5.220 4.660 -0.001 0.000 0.331 54 W C 0.507 177.023 176.519 -0.006 0.000 1.166 54 W CA -0.358 56.978 57.345 -0.015 0.000 1.212 54 W CB 1.935 31.394 29.460 -0.001 0.000 1.399 54 W HN 0.748 nan 8.180 nan 0.000 0.514 55 T N -0.189 114.511 114.554 0.242 0.000 2.930 55 T HA 0.220 4.569 4.350 -0.001 0.000 0.306 55 T C 0.371 175.172 174.700 0.168 0.000 1.045 55 T CA -0.066 62.115 62.100 0.135 0.000 1.134 55 T CB 0.778 69.674 68.868 0.046 0.000 0.961 55 T HN 0.525 nan 8.240 nan 0.000 0.545 56 L N 1.763 123.083 121.223 0.162 0.000 2.616 56 L HA 0.467 4.807 4.340 -0.001 0.000 0.229 56 L C 1.251 178.280 176.870 0.265 0.000 1.110 56 L CA -0.094 54.881 54.840 0.224 0.000 0.884 56 L CB -0.048 42.167 42.059 0.261 0.000 1.115 56 L HN 1.090 nan 8.230 nan 0.000 0.481 57 G N 0.556 109.388 108.800 0.052 0.000 2.378 57 G HA2 0.374 4.333 3.960 -0.001 0.000 0.302 57 G HA3 0.374 4.333 3.960 -0.001 0.000 0.302 57 G C -2.392 172.181 174.900 -0.545 0.000 1.669 57 G CA -0.596 44.276 45.100 -0.380 0.000 0.920 57 G HN -0.195 nan 8.290 nan 0.000 0.697 58 L N 1.191 121.903 121.223 -0.853 0.000 2.376 58 L HA 0.900 5.239 4.340 -0.001 0.000 0.275 58 L C -1.378 175.041 176.870 -0.752 0.000 0.987 58 L CA -1.114 53.362 54.840 -0.608 0.000 0.828 58 L CB 1.097 42.832 42.059 -0.540 0.000 1.249 58 L HN 0.424 nan 8.230 nan 0.000 0.409 59 F N 2.362 122.263 119.950 -0.081 0.000 2.540 59 F HA 0.490 5.017 4.527 -0.001 0.000 0.317 59 F C 0.187 175.994 175.800 0.010 0.000 1.104 59 F CA -0.610 57.381 58.000 -0.014 0.000 0.913 59 F CB 1.787 40.815 39.000 0.048 0.000 1.170 59 F HN 0.374 nan 8.300 nan 0.000 0.450 60 Q N 3.302 123.209 119.800 0.178 0.000 2.294 60 Q HA 0.576 4.915 4.340 -0.001 0.000 0.257 60 Q C -0.842 175.249 176.000 0.153 0.000 0.955 60 Q CA -0.512 55.377 55.803 0.143 0.000 0.936 60 Q CB 1.163 29.957 28.738 0.093 0.000 1.188 60 Q HN 0.682 nan 8.270 nan 0.000 0.420 61 V N 0.037 120.054 119.914 0.172 0.000 3.181 61 V HA 0.464 4.583 4.120 -0.001 0.000 0.314 61 V C 0.826 177.006 176.094 0.144 0.000 1.173 61 V CA -0.301 62.078 62.300 0.132 0.000 1.052 61 V CB 1.133 33.025 31.823 0.114 0.000 1.123 61 V HN 0.806 nan 8.190 nan 0.000 0.454 62 S N -0.708 115.060 115.700 0.113 0.000 2.370 62 S HA -0.268 4.201 4.470 -0.001 0.000 0.226 62 S C 1.784 176.466 174.600 0.138 0.000 1.033 62 S CA 2.417 60.676 58.200 0.100 0.000 1.011 62 S CB -0.756 62.488 63.200 0.073 0.000 0.852 62 S HN 1.095 nan 8.310 nan 0.000 0.457 63 H N -0.033 119.074 119.070 0.061 0.000 2.529 63 H HA 0.373 4.929 4.556 -0.001 0.000 0.277 63 H C 0.902 176.187 175.328 -0.073 0.000 0.999 63 H CA 1.024 57.044 56.048 -0.047 0.000 1.256 63 H CB 0.071 29.757 29.762 -0.126 0.000 1.402 63 H HN 0.523 nan 8.280 nan 0.000 0.566 64 G N -0.871 108.034 108.800 0.174 0.000 2.441 64 G HA2 0.061 4.021 3.960 -0.001 0.000 0.222 64 G HA3 0.061 4.021 3.960 -0.001 0.000 0.222 64 G C -1.384 173.717 174.900 0.335 0.000 1.254 64 G CA -0.356 44.845 45.100 0.167 0.000 0.959 64 G HN 0.078 nan 8.290 nan 0.000 0.474 65 I N 1.010 121.777 120.570 0.328 0.000 2.339 65 I HA 0.510 4.680 4.170 -0.001 0.000 0.290 65 I C -0.978 175.256 176.117 0.195 0.000 0.994 65 I CA -0.477 60.942 61.300 0.198 0.000 1.191 65 I CB 1.527 39.550 38.000 0.039 0.000 1.343 65 I HN 0.375 nan 8.210 nan 0.000 0.458 66 F N 7.152 127.045 119.950 -0.094 0.000 2.436 66 F HA 0.546 5.072 4.527 -0.001 0.000 0.340 66 F C -0.246 175.449 175.800 -0.174 0.000 1.113 66 F CA -0.584 57.176 58.000 -0.400 0.000 1.022 66 F CB 1.168 39.829 39.000 -0.565 0.000 1.128 66 F HN 0.457 nan 8.300 nan 0.000 0.466 67 C N 5.356 124.167 119.300 -0.816 0.000 2.456 67 C HA 0.874 5.334 4.460 -0.001 0.000 0.325 67 C C -0.431 174.228 174.990 -0.552 0.000 1.217 67 C CA 0.008 58.735 59.018 -0.484 0.000 1.687 67 C CB 0.398 27.901 27.740 -0.394 0.000 2.270 67 C HN 0.979 nan 8.230 nan 0.000 0.499 68 T N 2.559 117.039 114.554 -0.123 0.000 2.876 68 T HA 0.879 5.228 4.350 -0.001 0.000 0.289 68 T C -0.208 174.527 174.700 0.058 0.000 1.014 68 T CA -0.228 61.870 62.100 -0.004 0.000 0.986 68 T CB 1.702 70.696 68.868 0.210 0.000 1.021 68 T HN 1.397 nan 8.240 nan 0.000 0.458 69 G N -0.055 108.800 108.800 0.092 0.000 2.682 69 G HA2 0.774 4.733 3.960 -0.001 0.000 0.290 69 G HA3 0.774 4.733 3.960 -0.001 0.000 0.290 69 G C -1.641 173.358 174.900 0.165 0.000 1.425 69 G CA -0.685 44.485 45.100 0.117 0.000 0.807 69 G HN 1.124 nan 8.290 nan 0.000 0.482 70 A N 0.163 123.048 122.820 0.108 0.000 2.343 70 A HA 0.695 5.014 4.320 -0.001 0.000 0.316 70 A C -0.801 176.773 177.584 -0.017 0.000 1.104 70 A CA -0.552 51.483 52.037 -0.004 0.000 0.768 70 A CB 1.016 20.003 19.000 -0.021 0.000 1.213 70 A HN 0.513 nan 8.150 nan 0.000 0.456 71 I N 3.628 124.171 120.570 -0.044 0.000 2.297 71 I HA 0.292 4.461 4.170 -0.001 0.000 0.291 71 I C 1.207 177.309 176.117 -0.025 0.000 1.033 71 I CA 0.174 61.453 61.300 -0.035 0.000 1.253 71 I CB 0.298 38.321 38.000 0.039 0.000 1.396 71 I HN 0.812 nan 8.210 nan 0.000 0.476 72 T N 0.199 114.734 114.554 -0.031 0.000 2.986 72 T HA 0.087 4.436 4.350 -0.001 0.000 0.264 72 T C 0.788 175.493 174.700 0.008 0.000 0.964 72 T CA -0.189 61.913 62.100 0.004 0.000 0.895 72 T CB 0.157 69.064 68.868 0.064 0.000 1.163 72 T HN 0.388 nan 8.240 nan 0.000 0.517 73 S N 3.138 118.824 115.700 -0.024 0.000 2.465 73 S HA 0.274 4.743 4.470 -0.001 0.000 0.280 73 S C -1.466 173.129 174.600 -0.008 0.000 1.232 73 S CA -1.191 56.996 58.200 -0.021 0.000 1.066 73 S CB 0.909 64.047 63.200 -0.103 0.000 0.929 73 S HN 0.063 nan 8.310 nan 0.000 0.494 74 P HA -0.078 nan 4.420 nan 0.000 0.215 74 P C 1.433 178.722 177.300 -0.018 0.000 1.157 74 P CA 1.596 64.695 63.100 -0.002 0.000 0.868 74 P CB -0.029 31.683 31.700 0.019 0.000 0.788 75 A N -1.026 121.806 122.820 0.019 0.000 1.908 75 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 75 A C 2.146 179.673 177.584 -0.096 0.000 1.181 75 A CA 1.567 53.640 52.037 0.061 0.000 0.627 75 A CB -1.853 17.308 19.000 0.269 0.000 0.818 75 A HN 0.161 nan 8.150 nan 0.000 0.445 76 F N 0.601 120.185 119.950 -0.609 0.000 2.102 76 F HA -0.113 4.413 4.527 -0.002 0.000 0.298 76 F C 1.856 177.456 175.800 -0.332 0.000 1.105 76 F CA 1.662 59.138 58.000 -0.874 0.000 1.239 76 F CB -0.382 37.959 39.000 -1.097 0.000 0.991 76 F HN 0.133 nan 8.300 nan 0.000 0.474 77 L N 0.040 121.066 121.223 -0.327 0.000 2.131 77 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 77 L C 2.357 179.067 176.870 -0.266 0.000 1.092 77 L CA 1.525 56.170 54.840 -0.325 0.000 0.759 77 L CB -0.747 41.234 42.059 -0.129 0.000 0.903 77 L HN 0.193 nan 8.230 nan 0.000 0.435 78 E N -0.044 120.049 120.200 -0.179 0.000 2.077 78 E HA -0.254 4.095 4.350 -0.001 0.000 0.193 78 E C 2.090 178.611 176.600 -0.132 0.000 0.989 78 E CA 1.105 57.436 56.400 -0.116 0.000 0.800 78 E CB -0.160 29.509 29.700 -0.053 0.000 0.746 78 E HN 0.254 nan 8.360 nan 0.000 0.452 79 L N 1.149 122.281 121.223 -0.151 0.000 2.017 79 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 79 L C 2.226 178.965 176.870 -0.219 0.000 1.073 79 L CA 2.132 56.895 54.840 -0.129 0.000 0.745 79 L CB -0.748 41.307 42.059 -0.006 0.000 0.894 79 L HN 0.036 nan 8.230 nan 0.000 0.432 80 A N -1.454 121.146 122.820 -0.367 0.000 1.908 80 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 80 A C 2.547 180.007 177.584 -0.206 0.000 1.181 80 A CA 2.089 53.942 52.037 -0.307 0.000 0.627 80 A CB -1.237 17.462 19.000 -0.502 0.000 0.818 80 A HN 0.565 nan 8.150 nan 0.000 0.445 81 S N -0.861 114.725 115.700 -0.190 0.000 2.382 81 S HA -0.162 4.307 4.470 -0.001 0.000 0.228 81 S C 2.182 176.718 174.600 -0.107 0.000 1.027 81 S CA 1.317 59.441 58.200 -0.127 0.000 0.991 81 S CB -0.345 62.791 63.200 -0.107 0.000 0.823 81 S HN 0.612 nan 8.310 nan 0.000 0.469 82 R N 0.247 120.678 120.500 -0.114 0.000 2.081 82 R HA 0.029 4.368 4.340 -0.001 0.000 0.235 82 R C 2.345 178.578 176.300 -0.112 0.000 1.131 82 R CA 1.482 57.524 56.100 -0.096 0.000 0.960 82 R CB -0.537 29.711 30.300 -0.088 0.000 0.856 82 R HN 0.422 nan 8.270 nan 0.000 0.436 83 L N 0.094 121.221 121.223 -0.161 0.000 2.046 83 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 83 L C 2.679 179.478 176.870 -0.119 0.000 1.077 83 L CA 1.160 55.887 54.840 -0.189 0.000 0.747 83 L CB -0.588 41.273 42.059 -0.330 0.000 0.896 83 L HN 0.228 nan 8.230 nan 0.000 0.432 84 A N -0.194 122.568 122.820 -0.096 0.000 1.978 84 A HA -0.240 4.080 4.320 -0.001 0.000 0.220 84 A C 1.861 179.425 177.584 -0.033 0.000 1.170 84 A CA 1.936 53.941 52.037 -0.053 0.000 0.636 84 A CB -0.504 18.462 19.000 -0.055 0.000 0.810 84 A HN 0.358 nan 8.150 nan 0.000 0.448 85 D N -0.749 119.625 120.400 -0.044 0.000 2.182 85 D HA -0.106 4.533 4.640 -0.001 0.000 0.201 85 D C 1.971 178.267 176.300 -0.007 0.000 0.986 85 D CA 2.031 56.014 54.000 -0.029 0.000 0.847 85 D CB -0.179 40.599 40.800 -0.036 0.000 0.942 85 D HN 0.669 nan 8.370 nan 0.000 0.467 86 T N -3.905 110.647 114.554 -0.004 0.000 3.004 86 T HA 0.113 4.462 4.350 -0.001 0.000 0.266 86 T C 0.811 175.570 174.700 0.099 0.000 0.986 86 T CA -0.318 61.806 62.100 0.041 0.000 0.902 86 T CB 0.180 69.054 68.868 0.009 0.000 1.118 86 T HN -0.076 nan 8.240 nan 0.000 0.522 87 S N 0.986 116.716 115.700 0.050 0.000 2.488 87 S HA 0.147 4.616 4.470 -0.001 0.000 0.278 87 S C 1.039 175.749 174.600 0.184 0.000 1.259 87 S CA -0.379 57.863 58.200 0.070 0.000 1.061 87 S CB -0.096 63.112 63.200 0.013 0.000 0.910 87 S HN 0.533 nan 8.310 nan 0.000 0.491 88 H N 3.292 122.358 119.070 -0.006 0.000 2.389 88 H HA -0.052 4.503 4.556 -0.001 0.000 0.299 88 H C 1.796 177.135 175.328 0.018 0.000 1.081 88 H CA 1.318 57.368 56.048 0.005 0.000 1.345 88 H CB 0.232 29.997 29.762 0.005 0.000 1.393 88 H HN 0.499 nan 8.280 nan 0.000 0.520 89 V N 1.025 121.032 119.914 0.154 0.000 2.453 89 V HA -0.199 3.921 4.120 -0.001 0.000 0.247 89 V C 2.716 178.871 176.094 0.101 0.000 1.048 89 V CA 1.402 63.769 62.300 0.110 0.000 1.049 89 V CB -0.703 31.177 31.823 0.096 0.000 0.672 89 V HN 0.476 nan 8.190 nan 0.000 0.457 90 A N 0.165 123.039 122.820 0.091 0.000 1.933 90 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 90 A C 2.325 179.948 177.584 0.065 0.000 1.175 90 A CA 1.688 53.772 52.037 0.077 0.000 0.628 90 A CB -0.419 18.610 19.000 0.047 0.000 0.814 90 A HN 0.530 nan 8.150 nan 0.000 0.444 91 R N -0.499 120.033 120.500 0.054 0.000 2.276 91 R HA 0.283 4.622 4.340 -0.001 0.000 0.196 91 R C 0.777 177.094 176.300 0.029 0.000 0.961 91 R CA 0.289 56.406 56.100 0.028 0.000 1.024 91 R CB -0.171 30.128 30.300 -0.002 0.000 0.940 91 R HN 0.445 nan 8.270 nan 0.000 0.480 92 A N 3.057 125.905 122.820 0.047 0.000 2.425 92 A HA 0.253 4.572 4.320 -0.001 0.000 0.249 92 A C -2.054 175.565 177.584 0.058 0.000 1.084 92 A CA -1.382 50.681 52.037 0.043 0.000 0.781 92 A CB -0.107 18.924 19.000 0.053 0.000 1.019 92 A HN -0.037 nan 8.150 nan 0.000 0.490 93 P HA 0.132 nan 4.420 nan 0.000 0.267 93 P C -0.628 176.710 177.300 0.063 0.000 1.195 93 P CA 0.118 63.251 63.100 0.054 0.000 0.773 93 P CB 0.320 32.039 31.700 0.032 0.000 0.837 94 V N 2.971 122.930 119.914 0.074 0.000 2.459 94 V HA 0.220 4.340 4.120 -0.001 0.000 0.295 94 V C 0.781 176.870 176.094 -0.008 0.000 1.029 94 V CA -0.958 61.367 62.300 0.041 0.000 0.874 94 V CB 1.248 33.107 31.823 0.060 0.000 0.985 94 V HN 0.496 nan 8.190 nan 0.000 0.438 95 K N 4.808 125.195 120.400 -0.021 0.000 2.466 95 K HA -0.048 4.271 4.320 -0.001 0.000 0.278 95 K C 0.769 177.339 176.600 -0.050 0.000 1.048 95 K CA 0.642 56.912 56.287 -0.028 0.000 1.088 95 K CB -0.115 32.370 32.500 -0.025 0.000 0.884 95 K HN 0.774 nan 8.250 nan 0.000 0.478 96 N N 1.445 120.125 118.700 -0.034 0.000 2.909 96 N HA -0.211 4.529 4.740 -0.001 0.000 0.242 96 N C -1.170 174.309 175.510 -0.051 0.000 0.975 96 N CA 1.267 54.297 53.050 -0.034 0.000 0.921 96 N CB -1.053 37.416 38.487 -0.030 0.000 1.112 96 N HN 0.484 nan 8.380 nan 0.000 0.581 97 L N 0.712 121.891 121.223 -0.074 0.000 2.388 97 L HA 0.583 4.923 4.340 -0.001 0.000 0.264 97 L C -1.945 174.947 176.870 0.035 0.000 0.998 97 L CA -1.556 53.231 54.840 -0.088 0.000 0.817 97 L CB 2.382 44.210 42.059 -0.385 0.000 1.338 97 L HN -0.191 nan 8.230 nan 0.000 0.414 98 P HA 0.093 nan 4.420 nan 0.000 0.274 98 P C -0.742 176.677 177.300 0.198 0.000 1.237 98 P CA -0.542 62.624 63.100 0.110 0.000 0.793 98 P CB 0.741 32.484 31.700 0.072 0.000 0.977 99 K N 1.420 121.893 120.400 0.123 0.000 2.451 99 K HA 0.117 4.436 4.320 -0.001 0.000 0.280 99 K C 0.365 176.997 176.600 0.053 0.000 1.020 99 K CA 0.000 56.353 56.287 0.110 0.000 1.008 99 K CB -0.398 32.135 32.500 0.055 0.000 0.917 99 K HN 0.505 nan 8.250 nan 0.000 0.478 100 E N 3.404 123.588 120.200 -0.027 0.000 2.731 100 E HA 0.200 4.549 4.350 -0.001 0.000 0.248 100 E C -2.254 174.266 176.600 -0.133 0.000 1.084 100 E CA -2.043 54.270 56.400 -0.145 0.000 0.776 100 E CB 1.474 30.935 29.700 -0.397 0.000 1.404 100 E HN 0.287 nan 8.360 nan 0.000 0.395 101 P HA -0.172 nan 4.420 nan 0.000 0.216 101 P C 1.472 178.734 177.300 -0.064 0.000 1.157 101 P CA 1.096 64.169 63.100 -0.045 0.000 0.880 101 P CB 0.430 32.108 31.700 -0.037 0.000 0.791 102 L N -1.767 119.417 121.223 -0.066 0.000 2.044 102 L HA -0.126 4.213 4.340 -0.001 0.000 0.205 102 L C 2.504 179.285 176.870 -0.148 0.000 1.075 102 L CA 1.180 55.964 54.840 -0.093 0.000 0.747 102 L CB -0.880 41.150 42.059 -0.049 0.000 0.903 102 L HN -0.056 nan 8.230 nan 0.000 0.435 103 L N -0.574 120.545 121.223 -0.173 0.000 2.046 103 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 103 L C 2.461 179.305 176.870 -0.043 0.000 1.077 103 L CA 1.396 56.121 54.840 -0.191 0.000 0.747 103 L CB -0.587 41.255 42.059 -0.362 0.000 0.896 103 L HN 0.319 nan 8.230 nan 0.000 0.432 104 E N 0.030 120.205 120.200 -0.042 0.000 2.106 104 E HA -0.226 4.123 4.350 -0.001 0.000 0.192 104 E C 2.128 178.788 176.600 0.100 0.000 0.984 104 E CA 0.961 57.424 56.400 0.105 0.000 0.806 104 E CB -0.066 29.688 29.700 0.089 0.000 0.750 104 E HN 0.321 nan 8.360 nan 0.000 0.458 105 I N 1.211 121.794 120.570 0.022 0.000 2.226 105 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 105 I C 1.947 178.105 176.117 0.068 0.000 1.100 105 I CA 1.232 62.560 61.300 0.046 0.000 1.374 105 I CB -0.057 37.946 38.000 0.004 0.000 1.057 105 I HN 0.056 nan 8.210 nan 0.000 0.413 106 L N -0.495 120.649 121.223 -0.132 0.000 2.046 106 L HA -0.252 4.087 4.340 -0.001 0.000 0.208 106 L C 2.574 179.300 176.870 -0.240 0.000 1.077 106 L CA 1.304 55.889 54.840 -0.425 0.000 0.747 106 L CB -1.147 40.182 42.059 -1.217 0.000 0.896 106 L HN 0.346 nan 8.230 nan 0.000 0.432 107 H N -0.637 118.447 119.070 0.024 0.000 2.457 107 H HA -0.082 4.474 4.556 -0.001 0.000 0.294 107 H C 2.249 177.691 175.328 0.190 0.000 1.064 107 H CA 1.731 57.913 56.048 0.222 0.000 1.330 107 H CB -0.012 29.908 29.762 0.263 0.000 1.395 107 H HN 0.347 nan 8.280 nan 0.000 0.541 108 T N -0.332 114.385 114.554 0.272 0.000 2.852 108 T HA -0.118 4.231 4.350 -0.001 0.000 0.256 108 T C 1.775 176.645 174.700 0.282 0.000 1.038 108 T CA 0.771 63.013 62.100 0.236 0.000 1.141 108 T CB -0.028 68.948 68.868 0.181 0.000 0.869 108 T HN 0.393 nan 8.240 nan 0.000 0.439 109 W N 1.741 123.075 121.300 0.057 0.000 2.481 109 W HA 0.352 5.011 4.660 -0.002 0.000 0.293 109 W C 0.154 176.722 176.519 0.081 0.000 1.201 109 W CA 0.208 57.586 57.345 0.055 0.000 1.328 109 W CB -0.214 29.262 29.460 0.027 0.000 1.112 109 W HN 0.077 nan 8.180 nan 0.000 0.546 110 L N 2.372 123.640 121.223 0.075 0.000 2.678 110 L HA 0.226 4.566 4.340 -0.001 0.000 0.250 110 L C -1.532 175.416 176.870 0.131 0.000 1.455 110 L CA -1.143 53.658 54.840 -0.066 0.000 0.823 110 L CB 1.259 43.124 42.059 -0.323 0.000 1.107 110 L HN -0.276 nan 8.230 nan 0.000 0.514 111 P HA -0.022 nan 4.420 nan 0.000 0.229 111 P C 0.795 178.193 177.300 0.164 0.000 1.160 111 P CA 0.583 63.833 63.100 0.250 0.000 0.777 111 P CB 0.466 32.310 31.700 0.239 0.000 0.814 112 G N 0.096 108.954 108.800 0.098 0.000 2.410 112 G HA2 0.593 4.553 3.960 -0.001 0.000 0.330 112 G HA3 0.593 4.553 3.960 -0.001 0.000 0.330 112 G C -1.028 173.876 174.900 0.007 0.000 1.142 112 G CA -0.562 44.574 45.100 0.060 0.000 0.902 112 G HN 0.009 nan 8.290 nan 0.000 0.491 113 L N 0.540 121.762 121.223 -0.002 0.000 2.334 113 L HA 0.685 5.024 4.340 -0.001 0.000 0.273 113 L C 0.155 177.021 176.870 -0.006 0.000 1.013 113 L CA -0.798 54.018 54.840 -0.040 0.000 0.816 113 L CB 2.238 44.252 42.059 -0.075 0.000 1.278 113 L HN 0.525 nan 8.230 nan 0.000 0.431 114 S N 2.482 118.175 115.700 -0.011 0.000 2.736 114 S HA 0.445 4.914 4.470 -0.001 0.000 0.285 114 S C -1.011 173.633 174.600 0.073 0.000 1.163 114 S CA -0.573 57.663 58.200 0.060 0.000 1.025 114 S CB 1.163 64.449 63.200 0.143 0.000 1.030 114 S HN 0.421 nan 8.310 nan 0.000 0.486 115 L N 4.441 125.687 121.223 0.038 0.000 2.439 115 L HA 0.608 4.947 4.340 -0.001 0.000 0.269 115 L C 0.183 177.037 176.870 -0.028 0.000 1.179 115 L CA 0.701 55.539 54.840 -0.003 0.000 0.828 115 L CB 1.467 43.529 42.059 0.005 0.000 1.106 115 L HN 0.625 nan 8.230 nan 0.000 0.467 116 S N 2.893 118.473 115.700 -0.199 0.000 2.456 116 S HA 0.836 5.306 4.470 -0.001 0.000 0.316 116 S C -0.695 173.805 174.600 -0.167 0.000 1.089 116 S CA -0.078 57.944 58.200 -0.297 0.000 1.101 116 S CB 0.359 63.130 63.200 -0.715 0.000 0.995 116 S HN 0.928 nan 8.310 nan 0.000 0.468 117 S N 4.063 119.696 115.700 -0.113 0.000 2.638 117 S HA 0.637 5.106 4.470 -0.001 0.000 0.274 117 S C -0.731 173.779 174.600 -0.151 0.000 1.157 117 S CA -0.900 57.233 58.200 -0.111 0.000 0.826 117 S CB 0.646 63.814 63.200 -0.054 0.000 1.139 117 S HN 0.675 nan 8.310 nan 0.000 0.474 118 I N 2.792 123.234 120.570 -0.214 0.000 2.692 118 I HA 0.170 4.340 4.170 -0.001 0.000 0.284 118 I C 0.772 176.826 176.117 -0.105 0.000 1.159 118 I CA 0.258 61.464 61.300 -0.156 0.000 1.423 118 I CB 0.246 38.117 38.000 -0.215 0.000 1.380 118 I HN 0.840 nan 8.210 nan 0.000 0.580 119 H N 8.925 127.927 119.070 -0.112 0.000 3.064 119 H HA 0.025 4.580 4.556 -0.001 0.000 0.329 119 H C -1.874 173.404 175.328 -0.083 0.000 1.020 119 H CA -0.970 55.030 56.048 -0.080 0.000 1.402 119 H CB 0.928 30.655 29.762 -0.058 0.000 1.379 119 H HN 0.454 nan 8.280 nan 0.000 0.594 120 P HA -0.191 nan 4.420 nan 0.000 0.217 120 P C 1.464 178.837 177.300 0.121 0.000 1.148 120 P CA 1.926 65.017 63.100 -0.015 0.000 0.828 120 P CB 0.007 31.675 31.700 -0.053 0.000 0.783 121 R N 0.755 121.456 120.500 0.335 0.000 2.120 121 R HA -0.099 4.240 4.340 -0.001 0.000 0.234 121 R C 1.300 177.637 176.300 0.063 0.000 1.123 121 R CA 1.491 57.686 56.100 0.158 0.000 0.975 121 R CB -1.134 29.213 30.300 0.079 0.000 0.866 121 R HN 0.221 nan 8.270 nan 0.000 0.446 122 E N 1.222 121.460 120.200 0.063 0.000 2.445 122 E HA 0.086 4.436 4.350 -0.001 0.000 0.189 122 E C -0.124 176.455 176.600 -0.035 0.000 1.069 122 E CA -0.135 56.262 56.400 -0.005 0.000 0.871 122 E CB 0.162 29.852 29.700 -0.017 0.000 0.991 122 E HN 0.355 nan 8.360 nan 0.000 0.481 123 L N 2.400 123.604 121.223 -0.030 0.000 2.391 123 L HA 0.077 4.417 4.340 -0.001 0.000 0.249 123 L C 0.611 177.480 176.870 -0.001 0.000 1.308 123 L CA -0.442 54.367 54.840 -0.052 0.000 1.209 123 L CB -0.415 41.610 42.059 -0.056 0.000 1.401 123 L HN 0.053 nan 8.230 nan 0.000 0.416 124 S N 0.237 115.936 115.700 -0.002 0.000 2.758 124 S HA 0.493 4.963 4.470 -0.001 0.000 0.292 124 S C 0.073 174.694 174.600 0.035 0.000 1.131 124 S CA -0.984 57.225 58.200 0.015 0.000 0.997 124 S CB 1.255 64.457 63.200 0.003 0.000 1.111 124 S HN 0.424 nan 8.310 nan 0.000 0.552 128 S N -1.157 114.518 115.700 -0.042 0.000 2.558 128 S HA 0.465 4.934 4.470 -0.001 0.000 0.217 128 S C 0.714 175.296 174.600 -0.030 0.000 0.975 128 S CA 0.810 58.992 58.200 -0.030 0.000 0.912 128 S CB 0.081 63.264 63.200 -0.028 0.000 0.776 128 S HN 0.752 nan 8.310 nan 0.000 0.526 129 G N 1.674 110.446 108.800 -0.047 0.000 2.708 129 G HA2 0.569 4.529 3.960 -0.001 0.000 0.289 129 G HA3 0.569 4.529 3.960 -0.001 0.000 0.289 129 G C -3.209 171.648 174.900 -0.071 0.000 1.416 129 G CA -1.381 43.694 45.100 -0.042 0.000 0.829 129 G HN -0.070 nan 8.290 nan 0.000 0.480 130 P HA 0.095 nan 4.420 nan 0.000 0.267 130 P C 1.035 178.222 177.300 -0.189 0.000 1.201 130 P CA -0.299 62.753 63.100 -0.079 0.000 0.775 130 P CB 1.203 32.895 31.700 -0.013 0.000 0.854 131 V N 0.837 120.549 119.914 -0.336 0.000 2.323 131 V HA -0.105 4.014 4.120 -0.001 0.000 0.244 131 V C 0.878 176.603 176.094 -0.615 0.000 1.041 131 V CA 1.570 63.475 62.300 -0.657 0.000 1.025 131 V CB -0.774 30.332 31.823 -1.194 0.000 0.656 131 V HN 0.369 nan 8.190 nan 0.000 0.451 132 F N 0.020 119.893 119.950 -0.128 0.000 2.411 132 F HA 0.443 4.969 4.527 -0.001 0.000 0.352 132 F C 0.957 176.719 175.800 -0.064 0.000 1.123 132 F CA -0.397 57.543 58.000 -0.099 0.000 1.044 132 F CB 1.345 40.298 39.000 -0.078 0.000 1.135 132 F HN -0.094 nan 8.300 nan 0.000 0.461 133 Q N 2.346 122.194 119.800 0.079 0.000 2.263 133 Q HA 0.088 4.427 4.340 -0.001 0.000 0.196 133 Q C -0.509 175.576 176.000 0.143 0.000 0.965 133 Q CA 0.868 56.712 55.803 0.068 0.000 0.851 133 Q CB 0.490 29.234 28.738 0.010 0.000 0.948 133 Q HN 0.909 nan 8.270 nan 0.000 0.516 134 H N -3.883 115.238 119.070 0.085 0.000 2.948 134 H HA 0.610 5.166 4.556 -0.001 0.000 0.315 134 H C -1.564 173.783 175.328 0.033 0.000 1.360 134 H CA -1.092 54.985 56.048 0.050 0.000 1.125 134 H CB 1.110 30.888 29.762 0.026 0.000 1.844 134 H HN -0.109 nan 8.280 nan 0.000 0.529 135 V N 1.204 121.211 119.914 0.156 0.000 2.540 135 V HA 0.575 4.695 4.120 -0.001 0.000 0.302 135 V C -0.341 175.805 176.094 0.087 0.000 1.035 135 V CA -0.642 61.695 62.300 0.062 0.000 0.873 135 V CB 1.646 33.445 31.823 -0.041 0.000 0.992 135 V HN 0.885 nan 8.190 nan 0.000 0.428 136 S N 4.463 120.170 115.700 0.011 0.000 2.537 136 S HA 0.718 5.187 4.470 -0.001 0.000 0.301 136 S C -0.476 174.010 174.600 -0.189 0.000 1.092 136 S CA -0.605 57.490 58.200 -0.175 0.000 1.048 136 S CB 1.416 64.316 63.200 -0.500 0.000 1.053 136 S HN 0.522 nan 8.310 nan 0.000 0.501 137 L N 2.584 123.677 121.223 -0.216 0.000 2.326 137 L HA 0.626 4.965 4.340 -0.001 0.000 0.278 137 L C 0.149 176.894 176.870 -0.209 0.000 1.092 137 L CA -0.586 54.147 54.840 -0.178 0.000 0.810 137 L CB 0.337 42.283 42.059 -0.188 0.000 1.153 137 L HN 0.844 nan 8.230 nan 0.000 0.439 138 C N 0.189 119.411 119.300 -0.130 0.000 3.332 138 C HA 0.752 5.212 4.460 -0.001 0.000 0.329 138 C C 1.183 176.162 174.990 -0.018 0.000 1.434 138 C CA -0.294 58.669 59.018 -0.093 0.000 1.314 138 C CB 1.226 28.929 27.740 -0.062 0.000 1.664 138 C HN 0.906 nan 8.230 nan 0.000 0.457 139 A N 0.028 122.866 122.820 0.029 0.000 1.968 139 A HA 0.428 4.747 4.320 -0.001 0.000 0.217 139 A C 0.435 178.072 177.584 0.089 0.000 1.169 139 A CA 1.871 53.959 52.037 0.084 0.000 0.638 139 A CB -0.349 18.720 19.000 0.115 0.000 0.812 139 A HN 1.638 nan 8.150 nan 0.000 0.446 140 L N -2.504 118.765 121.223 0.075 0.000 2.787 140 L HA 0.560 4.899 4.340 -0.001 0.000 0.260 140 L C -0.115 176.799 176.870 0.073 0.000 0.921 140 L CA 0.148 55.035 54.840 0.078 0.000 0.984 140 L CB 0.679 42.785 42.059 0.079 0.000 1.519 140 L HN 0.186 nan 8.230 nan 0.000 0.452 141 G N 2.922 111.764 108.800 0.071 0.000 2.527 141 G HA2 0.358 4.318 3.960 -0.001 0.000 0.248 141 G HA3 0.358 4.318 3.960 -0.001 0.000 0.248 141 G C 0.365 175.306 174.900 0.068 0.000 1.231 141 G CA -0.427 44.716 45.100 0.071 0.000 0.838 141 G HN 0.813 nan 8.290 nan 0.000 0.570 142 R N 0.125 120.666 120.500 0.068 0.000 2.153 142 R HA 0.030 4.370 4.340 -0.001 0.000 0.218 142 R C 0.922 177.250 176.300 0.045 0.000 1.072 142 R CA 0.514 56.647 56.100 0.054 0.000 0.990 142 R CB 0.082 30.410 30.300 0.047 0.000 0.889 142 R HN 0.394 nan 8.270 nan 0.000 0.452 143 R N 1.483 122.011 120.500 0.048 0.000 2.349 143 R HA 0.224 4.564 4.340 -0.001 0.000 0.299 143 R C -0.076 176.252 176.300 0.047 0.000 1.027 143 R CA -0.649 55.477 56.100 0.043 0.000 0.958 143 R CB 0.965 31.290 30.300 0.042 0.000 1.047 143 R HN -0.071 nan 8.270 nan 0.000 0.468 144 R N 0.564 121.086 120.500 0.036 0.000 2.539 144 R HA 0.135 4.475 4.340 -0.001 0.000 0.275 144 R C 0.958 177.283 176.300 0.041 0.000 1.077 144 R CA 0.534 56.657 56.100 0.037 0.000 1.097 144 R CB 0.775 31.089 30.300 0.022 0.000 1.018 144 R HN 1.024 nan 8.270 nan 0.000 0.483 145 G N 0.802 109.641 108.800 0.067 0.000 2.143 145 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.249 145 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.249 145 G C 0.463 175.470 174.900 0.178 0.000 0.981 145 G CA 0.686 45.847 45.100 0.102 0.000 0.665 145 G HN 0.651 nan 8.290 nan 0.000 0.528 146 T N -1.157 113.483 114.554 0.144 0.000 3.284 146 T HA 0.533 4.882 4.350 -0.001 0.000 0.249 146 T C 0.740 175.518 174.700 0.131 0.000 0.944 146 T CA 0.202 62.390 62.100 0.146 0.000 0.919 146 T CB 0.235 69.158 68.868 0.092 0.000 1.089 146 T HN 1.442 nan 8.240 nan 0.000 0.576 147 V N -0.340 119.679 119.914 0.175 0.000 2.686 147 V HA 0.783 4.902 4.120 -0.001 0.000 0.295 147 V C 0.733 176.929 176.094 0.170 0.000 1.055 147 V CA -1.460 60.939 62.300 0.165 0.000 1.050 147 V CB -0.220 31.708 31.823 0.175 0.000 0.984 147 V HN 0.592 nan 8.190 nan 0.000 0.482 148 A N 4.003 126.866 122.820 0.072 0.000 2.322 148 A HA 0.700 5.020 4.320 -0.001 0.000 0.269 148 A C -0.177 177.451 177.584 0.074 0.000 1.094 148 A CA -0.502 51.478 52.037 -0.096 0.000 0.807 148 A CB 0.892 19.582 19.000 -0.516 0.000 1.047 148 A HN 1.165 nan 8.150 nan 0.000 0.487 149 V N 2.210 122.153 119.914 0.048 0.000 2.409 149 V HA 0.333 4.452 4.120 -0.001 0.000 0.291 149 V C -1.263 174.839 176.094 0.014 0.000 1.020 149 V CA -0.271 62.146 62.300 0.196 0.000 0.848 149 V CB 0.759 32.687 31.823 0.175 0.000 0.990 149 V HN 0.744 nan 8.190 nan 0.000 0.430 150 Y N 2.630 123.098 120.300 0.279 0.000 2.334 150 Y HA 0.813 5.362 4.550 -0.001 0.000 0.328 150 Y C 0.809 176.910 175.900 0.333 0.000 1.130 150 Y CA -0.189 58.003 58.100 0.154 0.000 1.163 150 Y CB 2.130 40.521 38.460 -0.115 0.000 1.207 150 Y HN 0.757 nan 8.280 nan 0.000 0.471 151 G N 0.433 109.459 108.800 0.376 0.000 2.623 151 G HA2 0.216 4.175 3.960 -0.001 0.000 0.290 151 G HA3 0.216 4.175 3.960 -0.001 0.000 0.290 151 G C -0.760 174.199 174.900 0.099 0.000 1.437 151 G CA -0.666 44.622 45.100 0.313 0.000 0.798 151 G HN 0.675 nan 8.290 nan 0.000 0.488 152 H N -0.410 118.814 119.070 0.256 0.000 2.539 152 H HA 0.151 4.707 4.556 -0.001 0.000 0.269 152 H C -0.380 175.147 175.328 0.330 0.000 0.980 152 H CA 0.484 56.683 56.048 0.252 0.000 1.152 152 H CB 1.180 30.996 29.762 0.090 0.000 1.407 152 H HN 0.424 nan 8.280 nan 0.000 0.564 153 D N 0.241 120.863 120.400 0.369 0.000 2.469 153 D HA 0.293 4.933 4.640 -0.001 0.000 0.251 153 D C 0.945 177.336 176.300 0.153 0.000 1.173 153 D CA -0.411 53.731 54.000 0.236 0.000 0.882 153 D CB 1.311 42.231 40.800 0.200 0.000 1.129 153 D HN 0.043 nan 8.370 nan 0.000 0.549 154 A N 2.948 125.622 122.820 -0.244 0.000 1.933 154 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 154 A C 1.923 179.469 177.584 -0.064 0.000 1.175 154 A CA 1.806 53.618 52.037 -0.376 0.000 0.628 154 A CB -0.415 18.098 19.000 -0.812 0.000 0.814 154 A HN 0.534 nan 8.150 nan 0.000 0.444 155 E N -1.352 118.841 120.200 -0.011 0.000 2.085 155 E HA -0.248 4.101 4.350 -0.001 0.000 0.194 155 E C 1.726 178.402 176.600 0.127 0.000 0.994 155 E CA 1.637 58.062 56.400 0.042 0.000 0.801 155 E CB -0.648 29.081 29.700 0.048 0.000 0.743 155 E HN 0.835 nan 8.360 nan 0.000 0.453 156 W N 0.435 121.746 121.300 0.019 0.000 2.355 156 W HA -0.180 4.479 4.660 -0.001 0.000 0.309 156 W C 2.229 178.799 176.519 0.086 0.000 1.206 156 W CA 1.982 59.358 57.345 0.053 0.000 1.284 156 W CB -0.655 28.852 29.460 0.078 0.000 1.145 156 W HN 0.164 nan 8.180 nan 0.000 0.502 157 V N 0.390 120.455 119.914 0.251 0.000 2.252 157 V HA -0.368 3.751 4.120 -0.001 0.000 0.249 157 V C 2.080 178.250 176.094 0.126 0.000 1.056 157 V CA 2.173 64.541 62.300 0.114 0.000 1.022 157 V CB -1.399 30.591 31.823 0.278 0.000 0.641 157 V HN 0.153 nan 8.190 nan 0.000 0.445 158 V N 0.808 120.805 119.914 0.139 0.000 2.515 158 V HA -0.182 3.938 4.120 -0.001 0.000 0.250 158 V C 2.608 178.747 176.094 0.074 0.000 1.058 158 V CA 1.991 64.382 62.300 0.153 0.000 1.064 158 V CB -0.749 31.056 31.823 -0.030 0.000 0.675 158 V HN 0.766 nan 8.190 nan 0.000 0.461 159 S N 0.289 115.958 115.700 -0.052 0.000 2.507 159 S HA -0.142 4.327 4.470 -0.001 0.000 0.235 159 S C 1.916 176.389 174.600 -0.212 0.000 0.988 159 S CA 0.555 58.687 58.200 -0.114 0.000 0.944 159 S CB -0.360 62.779 63.200 -0.101 0.000 0.762 159 S HN 0.462 nan 8.310 nan 0.000 0.526 160 R N 0.416 120.707 120.500 -0.348 0.000 2.235 160 R HA 0.197 4.536 4.340 -0.001 0.000 0.213 160 R C -0.415 175.593 176.300 -0.487 0.000 1.059 160 R CA 0.271 56.048 56.100 -0.539 0.000 0.997 160 R CB -0.840 28.977 30.300 -0.806 0.000 0.884 160 R HN 0.528 nan 8.270 nan 0.000 0.462 161 F N 1.296 121.170 119.950 -0.127 0.000 2.377 161 F HA 0.087 4.613 4.527 -0.001 0.000 0.360 161 F C 1.596 177.337 175.800 -0.099 0.000 1.147 161 F CA -0.405 57.565 58.000 -0.049 0.000 1.170 161 F CB 1.003 40.005 39.000 0.004 0.000 1.339 161 F HN -0.066 nan 8.300 nan 0.000 0.552 162 S N -0.448 115.247 115.700 -0.009 0.000 2.481 162 S HA -0.146 4.323 4.470 -0.001 0.000 0.231 162 S C 1.922 176.484 174.600 -0.063 0.000 0.996 162 S CA 0.810 58.980 58.200 -0.051 0.000 0.942 162 S CB -0.513 62.643 63.200 -0.074 0.000 0.768 162 S HN 0.574 nan 8.310 nan 0.000 0.520 163 S N 0.841 116.498 115.700 -0.073 0.000 2.447 163 S HA 0.082 4.552 4.470 -0.001 0.000 0.233 163 S C 0.615 175.182 174.600 -0.055 0.000 1.006 163 S CA 0.165 58.239 58.200 -0.209 0.000 0.957 163 S CB -0.657 62.172 63.200 -0.619 0.000 0.773 163 S HN 0.363 nan 8.310 nan 0.000 0.507 164 V N 3.673 123.578 119.914 -0.016 0.000 2.383 164 V HA 0.424 4.544 4.120 -0.001 0.000 0.275 164 V C 0.677 176.709 176.094 -0.104 0.000 1.036 164 V CA -0.659 61.576 62.300 -0.108 0.000 0.889 164 V CB 0.986 32.610 31.823 -0.331 0.000 0.985 164 V HN 0.570 nan 8.190 nan 0.000 0.459 165 S N 4.215 119.862 115.700 -0.089 0.000 2.600 165 S HA 0.180 4.650 4.470 -0.001 0.000 0.265 165 S C 1.204 175.755 174.600 -0.081 0.000 1.325 165 S CA -0.127 58.031 58.200 -0.071 0.000 1.002 165 S CB 0.822 63.989 63.200 -0.054 0.000 0.921 165 S HN 0.752 nan 8.310 nan 0.000 0.554 166 K N 0.620 120.984 120.400 -0.061 0.000 2.063 166 K HA -0.149 4.170 4.320 -0.001 0.000 0.208 166 K C 2.387 178.953 176.600 -0.055 0.000 1.048 166 K CA 1.658 57.912 56.287 -0.055 0.000 0.928 166 K CB -0.655 31.822 32.500 -0.039 0.000 0.713 166 K HN 0.659 nan 8.250 nan 0.000 0.442 167 S N 0.532 116.202 115.700 -0.049 0.000 2.348 167 S HA -0.186 4.284 4.470 -0.001 0.000 0.221 167 S C 1.710 176.279 174.600 -0.051 0.000 1.033 167 S CA 1.652 59.827 58.200 -0.043 0.000 1.010 167 S CB -0.275 62.899 63.200 -0.043 0.000 0.891 167 S HN 0.418 nan 8.310 nan 0.000 0.442 168 E N 0.508 120.660 120.200 -0.080 0.000 2.085 168 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 168 E C 2.405 178.910 176.600 -0.158 0.000 0.994 168 E CA 1.275 57.607 56.400 -0.113 0.000 0.801 168 E CB -0.224 29.394 29.700 -0.137 0.000 0.743 168 E HN 0.513 nan 8.360 nan 0.000 0.453 169 R N 0.685 121.081 120.500 -0.172 0.000 2.083 169 R HA -0.174 4.166 4.340 -0.001 0.000 0.237 169 R C 2.266 178.483 176.300 -0.138 0.000 1.137 169 R CA 1.459 57.443 56.100 -0.193 0.000 0.951 169 R CB -0.253 29.957 30.300 -0.149 0.000 0.851 169 R HN 0.158 nan 8.270 nan 0.000 0.434 170 A N -0.070 122.703 122.820 -0.078 0.000 1.908 170 A HA -0.252 4.068 4.320 -0.001 0.000 0.218 170 A C 1.991 179.552 177.584 -0.038 0.000 1.181 170 A CA 1.949 53.958 52.037 -0.046 0.000 0.627 170 A CB -0.913 18.076 19.000 -0.017 0.000 0.818 170 A HN 0.649 nan 8.150 nan 0.000 0.445 171 H N -0.273 118.721 119.070 -0.126 0.000 2.321 171 H HA -0.036 4.519 4.556 -0.001 0.000 0.300 171 H C 1.772 176.984 175.328 -0.194 0.000 1.087 171 H CA 2.072 58.047 56.048 -0.121 0.000 1.319 171 H CB -0.245 29.444 29.762 -0.121 0.000 1.379 171 H HN 0.424 nan 8.280 nan 0.000 0.501 172 I N -0.149 120.206 120.570 -0.358 0.000 2.179 172 I HA -0.273 3.896 4.170 -0.001 0.000 0.242 172 I C 2.170 178.112 176.117 -0.290 0.000 1.088 172 I CA 1.166 62.072 61.300 -0.658 0.000 1.357 172 I CB -0.183 37.388 38.000 -0.716 0.000 1.051 172 I HN 0.279 nan 8.210 nan 0.000 0.409 173 L N -0.143 120.968 121.223 -0.187 0.000 2.156 173 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 173 L C 2.617 179.443 176.870 -0.073 0.000 1.095 173 L CA 0.978 55.756 54.840 -0.104 0.000 0.770 173 L CB -0.583 41.422 42.059 -0.090 0.000 0.914 173 L HN 0.364 nan 8.230 nan 0.000 0.439 174 Q N -0.273 119.474 119.800 -0.088 0.000 2.077 174 Q HA -0.303 4.037 4.340 -0.001 0.000 0.206 174 Q C 2.327 178.303 176.000 -0.040 0.000 0.989 174 Q CA 1.916 57.681 55.803 -0.065 0.000 0.853 174 Q CB -0.167 28.523 28.738 -0.081 0.000 0.907 174 Q HN 0.548 nan 8.270 nan 0.000 0.418 175 H N -0.591 118.408 119.070 -0.118 0.000 2.326 175 H HA -0.093 4.463 4.556 -0.001 0.000 0.301 175 H C 2.064 177.416 175.328 0.039 0.000 1.081 175 H CA 1.674 57.712 56.048 -0.016 0.000 1.334 175 H CB 0.151 29.969 29.762 0.093 0.000 1.385 175 H HN 0.188 nan 8.280 nan 0.000 0.504 176 V N 0.592 120.539 119.914 0.055 0.000 2.332 176 V HA -0.250 3.870 4.120 -0.001 0.000 0.248 176 V C 2.681 178.763 176.094 -0.020 0.000 1.055 176 V CA 1.921 64.244 62.300 0.039 0.000 1.038 176 V CB -0.687 31.163 31.823 0.045 0.000 0.651 176 V HN 0.394 nan 8.190 nan 0.000 0.450 177 S N 0.011 115.688 115.700 -0.039 0.000 2.400 177 S HA -0.176 4.294 4.470 -0.001 0.000 0.232 177 S C 2.083 176.657 174.600 -0.042 0.000 1.025 177 S CA 1.620 59.803 58.200 -0.027 0.000 0.993 177 S CB -0.270 62.913 63.200 -0.028 0.000 0.808 177 S HN 0.633 nan 8.310 nan 0.000 0.478 178 S N 0.227 115.867 115.700 -0.100 0.000 2.522 178 S HA 0.039 4.509 4.470 -0.001 0.000 0.227 178 S C 0.646 175.175 174.600 -0.119 0.000 0.986 178 S CA 0.171 58.302 58.200 -0.114 0.000 0.929 178 S CB -0.263 62.842 63.200 -0.158 0.000 0.769 178 S HN 0.486 nan 8.310 nan 0.000 0.529 179 C N 3.546 122.775 119.300 -0.119 0.000 2.256 179 C HA 0.396 4.855 4.460 -0.001 0.000 0.333 179 C C 0.811 175.803 174.990 0.002 0.000 1.183 179 C CA -1.126 57.852 59.018 -0.067 0.000 1.692 179 C CB -1.142 26.570 27.740 -0.047 0.000 2.274 179 C HN 0.364 nan 8.230 nan 0.000 0.509 180 R N 2.741 123.237 120.500 -0.006 0.000 2.296 180 R HA 0.161 4.501 4.340 -0.001 0.000 0.323 180 R C 1.020 177.331 176.300 0.019 0.000 1.067 180 R CA -0.207 55.901 56.100 0.014 0.000 0.946 180 R CB 0.506 30.807 30.300 0.002 0.000 0.991 180 R HN 0.800 nan 8.270 nan 0.000 0.448 181 L N 2.629 123.876 121.223 0.039 0.000 2.131 181 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 181 L C 1.450 178.335 176.870 0.026 0.000 1.092 181 L CA 1.221 56.082 54.840 0.036 0.000 0.759 181 L CB -0.172 41.900 42.059 0.021 0.000 0.903 181 L HN 0.559 nan 8.230 nan 0.000 0.435 182 E N 0.131 120.343 120.200 0.020 0.000 2.204 182 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 182 E C 1.531 178.135 176.600 0.007 0.000 0.990 182 E CA 0.902 57.311 56.400 0.016 0.000 0.821 182 E CB -0.235 29.473 29.700 0.013 0.000 0.750 182 E HN 0.376 nan 8.360 nan 0.000 0.477 183 D N -0.412 119.984 120.400 -0.007 0.000 2.317 183 D HA 0.014 4.653 4.640 -0.001 0.000 0.211 183 D C 0.126 176.391 176.300 -0.059 0.000 0.966 183 D CA 0.237 54.220 54.000 -0.029 0.000 0.876 183 D CB 0.073 40.850 40.800 -0.037 0.000 0.927 183 D HN 0.153 nan 8.370 nan 0.000 0.519 184 L N 1.047 122.237 121.223 -0.054 0.000 2.439 184 L HA 0.119 4.458 4.340 -0.001 0.000 0.269 184 L C 1.063 177.900 176.870 -0.056 0.000 1.179 184 L CA -0.509 54.250 54.840 -0.134 0.000 0.828 184 L CB 0.690 42.714 42.059 -0.059 0.000 1.106 184 L HN -0.040 nan 8.230 nan 0.000 0.467 185 S N 0.541 116.162 115.700 -0.130 0.000 2.593 185 S HA 0.153 4.622 4.470 -0.001 0.000 0.269 185 S C 0.115 174.894 174.600 0.299 0.000 1.334 185 S CA -0.918 57.315 58.200 0.056 0.000 1.015 185 S CB 0.682 63.889 63.200 0.011 0.000 0.912 185 S HN 0.568 nan 8.310 nan 0.000 0.541 186 T N 4.143 118.829 114.554 0.221 0.000 2.799 186 T HA 0.324 4.673 4.350 -0.001 0.000 0.296 186 T C -2.248 172.610 174.700 0.263 0.000 0.947 186 T CA -0.533 61.696 62.100 0.215 0.000 1.141 186 T CB -0.055 68.890 68.868 0.129 0.000 0.891 186 T HN 0.541 nan 8.240 nan 0.000 0.533 187 P HA 0.086 nan 4.420 nan 0.000 0.269 187 P C -0.010 177.327 177.300 0.061 0.000 1.215 187 P CA -0.478 62.633 63.100 0.019 0.000 0.780 187 P CB 0.427 31.994 31.700 -0.222 0.000 0.898 188 N N 2.535 121.252 118.700 0.029 0.000 2.555 188 N HA 0.110 4.849 4.740 -0.001 0.000 0.244 188 N C -1.435 174.105 175.510 0.050 0.000 1.114 188 N CA -0.295 52.782 53.050 0.045 0.000 0.963 188 N CB -0.279 38.220 38.487 0.020 0.000 1.276 188 N HN 0.231 nan 8.380 nan 0.000 0.510 189 F N 4.405 124.329 119.950 -0.044 0.000 2.402 189 F HA 0.402 4.928 4.527 -0.001 0.000 0.355 189 F C -1.015 174.788 175.800 0.004 0.000 1.123 189 F CA -0.631 57.348 58.000 -0.035 0.000 1.021 189 F CB 1.041 40.037 39.000 -0.007 0.000 1.160 189 F HN -0.000 nan 8.300 nan 0.000 0.451 190 V N 5.427 125.017 119.914 -0.540 0.000 2.380 190 V HA 0.224 4.343 4.120 -0.001 0.000 0.286 190 V C -0.089 175.616 176.094 -0.648 0.000 1.015 190 V CA -0.846 61.219 62.300 -0.392 0.000 0.834 190 V CB 1.364 33.069 31.823 -0.197 0.000 1.009 190 V HN 0.787 nan 8.190 nan 0.000 0.428 191 S N 7.253 122.620 115.700 -0.555 0.000 2.509 191 S HA 0.242 4.712 4.470 -0.001 0.000 0.287 191 S C -1.822 172.676 174.600 -0.170 0.000 1.248 191 S CA -0.604 57.375 58.200 -0.370 0.000 1.089 191 S CB 0.375 63.616 63.200 0.067 0.000 0.900 191 S HN 0.662 nan 8.310 nan 0.000 0.496 192 P HA 0.224 nan 4.420 nan 0.000 0.234 192 P C 0.433 177.737 177.300 0.005 0.000 1.799 192 P CA -0.553 62.511 63.100 -0.059 0.000 1.118 192 P CB 0.895 32.556 31.700 -0.066 0.000 1.827 193 L N 2.864 124.097 121.223 0.016 0.000 2.093 193 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 193 L C 2.083 178.974 176.870 0.034 0.000 1.085 193 L CA 1.956 56.822 54.840 0.043 0.000 0.755 193 L CB -0.550 41.527 42.059 0.029 0.000 0.904 193 L HN 0.163 nan 8.230 nan 0.000 0.435 194 E N -1.319 118.892 120.200 0.018 0.000 2.072 194 E HA -0.184 4.165 4.350 -0.001 0.000 0.191 194 E C 1.909 178.527 176.600 0.029 0.000 0.985 194 E CA 1.692 58.102 56.400 0.016 0.000 0.801 194 E CB -0.149 29.555 29.700 0.006 0.000 0.750 194 E HN 0.506 nan 8.360 nan 0.000 0.452 195 T N 1.519 116.092 114.554 0.031 0.000 2.746 195 T HA -0.131 4.218 4.350 -0.001 0.000 0.267 195 T C 1.934 176.682 174.700 0.079 0.000 1.039 195 T CA 0.839 62.964 62.100 0.042 0.000 1.142 195 T CB -0.187 68.697 68.868 0.026 0.000 0.866 195 T HN 0.090 nan 8.240 nan 0.000 0.444 196 L N 0.143 121.433 121.223 0.112 0.000 2.083 196 L HA -0.044 4.295 4.340 -0.001 0.000 0.209 196 L C 2.674 179.646 176.870 0.169 0.000 1.083 196 L CA 1.188 56.149 54.840 0.203 0.000 0.752 196 L CB -0.486 41.758 42.059 0.308 0.000 0.899 196 L HN 0.290 nan 8.230 nan 0.000 0.433 197 M N -0.513 119.139 119.600 0.088 0.000 2.132 197 M HA -0.185 4.294 4.480 -0.001 0.000 0.263 197 M C 2.425 178.760 176.300 0.060 0.000 1.065 197 M CA 1.847 57.174 55.300 0.045 0.000 1.122 197 M CB -0.093 32.511 32.600 0.006 0.000 1.365 197 M HN 0.287 nan 8.290 nan 0.000 0.411 198 A N 0.660 123.514 122.820 0.056 0.000 1.908 198 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 198 A C 2.048 179.677 177.584 0.075 0.000 1.181 198 A CA 2.047 54.115 52.037 0.051 0.000 0.627 198 A CB -0.658 18.364 19.000 0.038 0.000 0.818 198 A HN 0.547 nan 8.150 nan 0.000 0.445 199 K N -0.524 119.938 120.400 0.103 0.000 2.057 199 K HA -0.040 4.279 4.320 -0.001 0.000 0.206 199 K C 2.335 179.026 176.600 0.153 0.000 1.050 199 K CA 1.054 57.416 56.287 0.125 0.000 0.935 199 K CB -0.324 32.260 32.500 0.140 0.000 0.715 199 K HN 0.453 nan 8.250 nan 0.000 0.439 200 A N 1.589 124.515 122.820 0.176 0.000 1.902 200 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 200 A C 2.123 179.785 177.584 0.130 0.000 1.181 200 A CA 1.230 53.373 52.037 0.177 0.000 0.623 200 A CB -0.556 18.522 19.000 0.131 0.000 0.818 200 A HN 0.159 nan 8.150 nan 0.000 0.443 201 I N -0.096 120.534 120.570 0.101 0.000 2.179 201 I HA -0.254 3.915 4.170 -0.001 0.000 0.242 201 I C 1.913 178.111 176.117 0.134 0.000 1.088 201 I CA 1.596 62.955 61.300 0.099 0.000 1.357 201 I CB -0.470 37.562 38.000 0.054 0.000 1.051 201 I HN 0.235 nan 8.210 nan 0.000 0.409 202 D N 1.022 121.488 120.400 0.111 0.000 2.149 202 D HA -0.162 4.478 4.640 -0.001 0.000 0.198 202 D C 2.232 178.633 176.300 0.169 0.000 0.990 202 D CA 1.544 55.619 54.000 0.124 0.000 0.839 202 D CB -0.208 40.647 40.800 0.092 0.000 0.948 202 D HN 0.363 nan 8.370 nan 0.000 0.460 203 A N 0.639 123.551 122.820 0.154 0.000 1.972 203 A HA -0.040 4.280 4.320 -0.001 0.000 0.219 203 A C 2.364 180.033 177.584 0.142 0.000 1.169 203 A CA 1.924 54.048 52.037 0.145 0.000 0.635 203 A CB -0.995 18.095 19.000 0.151 0.000 0.810 203 A HN 0.307 nan 8.150 nan 0.000 0.446 204 G N -2.208 106.690 108.800 0.163 0.000 2.470 204 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.220 204 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.220 204 G C 1.015 175.955 174.900 0.067 0.000 1.121 204 G CA 0.758 45.933 45.100 0.126 0.000 0.766 204 G HN 0.472 nan 8.290 nan 0.000 0.553 205 F N 0.424 120.399 119.950 0.041 0.000 2.664 205 F HA 0.444 4.971 4.527 0.001 0.000 0.303 205 F C 0.845 176.667 175.800 0.036 0.000 1.092 205 F CA -0.683 57.338 58.000 0.035 0.000 1.305 205 F CB 0.437 39.455 39.000 0.030 0.000 1.054 205 F HN -0.103 nan 8.300 nan 0.000 0.565 206 I N 1.487 122.130 120.570 0.123 0.000 2.505 206 I HA 0.023 4.192 4.170 -0.001 0.000 0.287 206 I C 0.899 177.038 176.117 0.036 0.000 1.104 206 I CA -0.008 61.344 61.300 0.087 0.000 1.387 206 I CB 0.319 38.368 38.000 0.082 0.000 1.404 206 I HN -0.014 nan 8.210 nan 0.000 0.528 207 R N 6.569 127.091 120.500 0.036 0.000 2.522 207 R HA -0.046 4.293 4.340 -0.001 0.000 0.284 207 R C 0.002 176.309 176.300 0.013 0.000 1.032 207 R CA 0.279 56.385 56.100 0.010 0.000 1.049 207 R CB 0.254 30.568 30.300 0.024 0.000 0.956 207 R HN 0.681 nan 8.270 nan 0.000 0.422 208 D N 1.402 121.802 120.400 -0.001 0.000 3.012 208 D HA -0.241 4.398 4.640 -0.001 0.000 0.222 208 D C 0.971 177.282 176.300 0.018 0.000 1.167 208 D CA 1.294 55.298 54.000 0.007 0.000 0.854 208 D CB -0.641 40.167 40.800 0.013 0.000 1.107 208 D HN 0.731 nan 8.370 nan 0.000 0.421 209 R N 0.699 121.211 120.500 0.020 0.000 2.083 209 R HA -0.105 4.234 4.340 -0.001 0.000 0.237 209 R C 2.468 178.793 176.300 0.041 0.000 1.137 209 R CA 1.336 57.458 56.100 0.037 0.000 0.951 209 R CB -0.223 30.104 30.300 0.045 0.000 0.851 209 R HN 0.331 nan 8.270 nan 0.000 0.434 210 L N 0.495 121.737 121.223 0.032 0.000 2.141 210 L HA -0.139 4.201 4.340 -0.001 0.000 0.209 210 L C 1.853 178.742 176.870 0.033 0.000 1.094 210 L CA 0.942 55.804 54.840 0.037 0.000 0.763 210 L CB -0.490 41.586 42.059 0.028 0.000 0.908 210 L HN 0.225 nan 8.230 nan 0.000 0.437 211 D N 0.521 120.936 120.400 0.025 0.000 2.117 211 D HA -0.142 4.497 4.640 -0.001 0.000 0.197 211 D C 2.408 178.726 176.300 0.030 0.000 0.987 211 D CA 1.218 55.231 54.000 0.023 0.000 0.829 211 D CB -0.163 40.648 40.800 0.017 0.000 0.961 211 D HN 0.266 nan 8.370 nan 0.000 0.460 212 L N 0.255 121.498 121.223 0.035 0.000 2.093 212 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 212 L C 2.562 179.463 176.870 0.051 0.000 1.085 212 L CA 0.561 55.426 54.840 0.041 0.000 0.755 212 L CB -0.315 41.770 42.059 0.043 0.000 0.904 212 L HN 0.017 nan 8.230 nan 0.000 0.435 213 L N -0.182 121.075 121.223 0.058 0.000 2.083 213 L HA -0.240 4.099 4.340 -0.001 0.000 0.209 213 L C 2.710 179.616 176.870 0.061 0.000 1.083 213 L CA 1.352 56.234 54.840 0.071 0.000 0.752 213 L CB -0.469 41.639 42.059 0.082 0.000 0.899 213 L HN 0.261 nan 8.230 nan 0.000 0.433 214 K N -0.318 120.110 120.400 0.046 0.000 2.025 214 K HA -0.159 4.160 4.320 -0.001 0.000 0.207 214 K C 2.038 178.658 176.600 0.034 0.000 1.049 214 K CA 1.810 58.118 56.287 0.035 0.000 0.933 214 K CB -0.041 32.475 32.500 0.026 0.000 0.714 214 K HN 0.163 nan 8.250 nan 0.000 0.438 215 T N 1.585 116.159 114.554 0.035 0.000 2.720 215 T HA -0.133 4.216 4.350 -0.001 0.000 0.268 215 T C 1.159 175.886 174.700 0.045 0.000 1.037 215 T CA 1.673 63.793 62.100 0.034 0.000 1.144 215 T CB -0.367 68.519 68.868 0.030 0.000 0.864 215 T HN 0.312 nan 8.240 nan 0.000 0.444 216 D N 0.619 121.054 120.400 0.057 0.000 2.149 216 D HA -0.083 4.556 4.640 -0.001 0.000 0.198 216 D C 2.196 178.551 176.300 0.093 0.000 0.990 216 D CA 0.843 54.890 54.000 0.078 0.000 0.839 216 D CB -0.305 40.549 40.800 0.091 0.000 0.948 216 D HN 0.329 nan 8.370 nan 0.000 0.460 217 R N 0.379 120.922 120.500 0.072 0.000 2.096 217 R HA -0.099 4.240 4.340 -0.001 0.000 0.235 217 R C 2.213 178.538 176.300 0.041 0.000 1.127 217 R CA 1.700 57.832 56.100 0.053 0.000 0.968 217 R CB -0.421 29.891 30.300 0.020 0.000 0.861 217 R HN 0.199 nan 8.270 nan 0.000 0.440 218 G N -0.092 108.729 108.800 0.036 0.000 2.402 218 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.216 218 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.216 218 G C 1.399 176.330 174.900 0.053 0.000 1.162 218 G CA 0.696 45.813 45.100 0.028 0.000 0.777 218 G HN 0.212 nan 8.290 nan 0.000 0.539 219 V N 1.550 121.505 119.914 0.068 0.000 2.392 219 V HA -0.131 3.989 4.120 -0.001 0.000 0.249 219 V C 3.223 179.417 176.094 0.167 0.000 1.059 219 V CA 1.981 64.332 62.300 0.085 0.000 1.051 219 V CB -0.666 31.187 31.823 0.050 0.000 0.658 219 V HN 0.455 nan 8.190 nan 0.000 0.455 220 A N -1.567 121.366 122.820 0.188 0.000 2.167 220 A HA 0.037 4.356 4.320 -0.001 0.000 0.214 220 A C 1.519 179.256 177.584 0.255 0.000 1.151 220 A CA 1.016 53.247 52.037 0.322 0.000 0.735 220 A CB -0.275 19.004 19.000 0.464 0.000 0.802 220 A HN 0.716 nan 8.150 nan 0.000 0.467 221 S N -1.350 114.405 115.700 0.091 0.000 3.783 221 S HA -0.142 4.327 4.470 -0.001 0.000 0.360 221 S C -0.028 174.539 174.600 -0.054 0.000 1.006 221 S CA 0.494 58.689 58.200 -0.008 0.000 1.115 221 S CB -1.966 61.179 63.200 -0.092 0.000 0.893 221 S HN 0.456 nan 8.310 nan 0.000 0.475 222 I N 1.954 122.461 120.570 -0.105 0.000 2.474 222 I HA 0.305 4.474 4.170 -0.001 0.000 0.287 222 I C 0.655 176.643 176.117 -0.215 0.000 1.048 222 I CA -0.386 60.744 61.300 -0.283 0.000 1.383 222 I CB 0.912 38.712 38.000 -0.334 0.000 1.412 222 I HN 0.273 nan 8.210 nan 0.000 0.531 223 L N 5.554 126.622 121.223 -0.259 0.000 2.289 223 L HA 0.339 4.678 4.340 -0.001 0.000 0.285 223 L C 0.362 177.121 176.870 -0.185 0.000 1.049 223 L CA -0.323 54.406 54.840 -0.185 0.000 0.804 223 L CB 1.402 43.355 42.059 -0.177 0.000 1.195 223 L HN 0.592 nan 8.230 nan 0.000 0.428 224 S N 3.002 118.630 115.700 -0.120 0.000 2.593 224 S HA 0.293 4.763 4.470 -0.001 0.000 0.269 224 S C -2.000 172.568 174.600 -0.054 0.000 1.334 224 S CA -0.789 57.358 58.200 -0.088 0.000 1.015 224 S CB 0.371 63.533 63.200 -0.063 0.000 0.912 224 S HN 0.479 nan 8.310 nan 0.000 0.541 225 P HA 0.489 nan 4.420 nan 0.000 0.277 225 P C -1.085 176.224 177.300 0.015 0.000 1.240 225 P CA -0.422 62.668 63.100 -0.018 0.000 0.798 225 P CB 0.639 32.335 31.700 -0.007 0.000 0.979 226 V N -1.478 118.397 119.914 -0.065 0.000 3.216 226 V HA 0.286 4.405 4.120 -0.001 0.000 0.302 226 V C -0.035 175.969 176.094 -0.151 0.000 1.286 226 V CA -0.830 61.458 62.300 -0.019 0.000 1.048 226 V CB 1.342 33.094 31.823 -0.119 0.000 1.081 226 V HN 0.393 nan 8.190 nan 0.000 0.442 227 Y N 0.594 120.931 120.300 0.061 0.000 2.502 227 Y HA 0.417 4.966 4.550 -0.001 0.000 0.295 227 Y C 0.840 176.483 175.900 -0.429 0.000 1.193 227 Y CA -0.201 57.858 58.100 -0.068 0.000 1.295 227 Y CB 0.069 38.634 38.460 0.175 0.000 1.059 227 Y HN 0.399 nan 8.280 nan 0.000 0.514 228 L N 1.023 121.984 121.223 -0.438 0.000 2.490 228 L HA -0.052 4.287 4.340 -0.001 0.000 0.274 228 L C 1.241 178.069 176.870 -0.070 0.000 1.201 228 L CA 0.561 55.191 54.840 -0.350 0.000 0.869 228 L CB 0.609 42.568 42.059 -0.166 0.000 1.123 228 L HN 0.067 nan 8.230 nan 0.000 0.484 229 K N 2.403 122.828 120.400 0.043 0.000 2.367 229 K HA 0.399 4.718 4.320 -0.001 0.000 0.194 229 K C 0.120 176.762 176.600 0.070 0.000 1.027 229 K CA 0.253 56.590 56.287 0.084 0.000 1.075 229 K CB 0.655 33.240 32.500 0.142 0.000 0.845 229 K HN 0.684 nan 8.250 nan 0.000 0.529 230 A N 0.000 122.858 122.820 0.063 0.000 2.254 230 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 230 A CA 0.000 52.068 52.037 0.052 0.000 0.836 230 A CB 0.000 19.041 19.000 0.069 0.000 0.831 230 A HN 0.000 nan 8.150 nan 0.000 0.486