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 1byu_1_A DATA FIRST_RESID 6 DATA SEQUENCE EPQVQFKLVL VGDGGTGKTT FVKRHLTGEF EKKYVPTLGV EVHPLVFHTN DATA SEQUENCE RGPIKFNVWD TAGQEKFGGL RDGYYIQAQC AIIMFDVTSR VTYKNVPNWH DATA SEQUENCE RDLVRVCENI PIVLCGNKVD IKDRKVKAKS IVFHRKKNLQ YYDISAKSNY DATA SEQUENCE NFEKPFLWLA RKLIGDPNLE FVAMPALAPP EVVMDPALAA QYEHDLEVAQ DATA SEQUENCE TT 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.588 176.600 -0.020 0.000 1.382 6 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 6 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 7 P HA 0.308 nan 4.420 nan 0.000 0.312 7 P C -0.641 176.630 177.300 -0.047 0.000 1.307 7 P CA -0.438 62.640 63.100 -0.037 0.000 0.738 7 P CB 0.677 32.351 31.700 -0.043 0.000 1.422 8 Q N -0.588 119.172 119.800 -0.067 0.000 2.330 8 Q HA 0.410 4.754 4.340 0.008 0.000 0.269 8 Q C -1.160 174.753 176.000 -0.145 0.000 1.022 8 Q CA -0.872 54.878 55.803 -0.088 0.000 0.796 8 Q CB 2.388 31.078 28.738 -0.080 0.000 1.271 8 Q HN 0.123 nan 8.270 nan 0.000 0.450 9 V N 3.735 123.542 119.914 -0.179 0.000 2.403 9 V HA 0.036 4.161 4.120 0.008 0.000 0.265 9 V C -0.123 175.686 176.094 -0.475 0.000 1.034 9 V CA 0.384 62.492 62.300 -0.320 0.000 1.036 9 V CB 0.126 31.794 31.823 -0.257 0.000 1.032 9 V HN 0.710 nan 8.190 nan 0.000 0.478 10 Q N 4.154 123.600 119.800 -0.591 0.000 2.372 10 Q HA 0.672 5.016 4.340 0.008 0.000 0.273 10 Q C -1.589 174.025 176.000 -0.644 0.000 1.078 10 Q CA -0.505 55.001 55.803 -0.495 0.000 0.806 10 Q CB 2.893 31.504 28.738 -0.211 0.000 1.332 10 Q HN 0.640 nan 8.270 nan 0.000 0.435 11 F N 0.720 120.649 119.950 -0.035 0.000 2.540 11 F HA 0.402 4.932 4.527 0.006 0.000 0.317 11 F C -0.008 175.888 175.800 0.160 0.000 1.104 11 F CA -0.989 57.042 58.000 0.051 0.000 0.913 11 F CB 1.525 40.563 39.000 0.063 0.000 1.170 11 F HN 0.230 nan 8.300 nan 0.000 0.450 12 K N 3.892 124.468 120.400 0.295 0.000 2.349 12 K HA 0.504 4.829 4.320 0.008 0.000 0.288 12 K C -1.393 175.324 176.600 0.195 0.000 1.058 12 K CA -0.276 56.138 56.287 0.211 0.000 0.953 12 K CB 0.568 33.081 32.500 0.023 0.000 0.997 12 K HN 0.814 nan 8.250 nan 0.000 0.477 13 L N 6.058 127.427 121.223 0.244 0.000 2.333 13 L HA 0.385 4.730 4.340 0.008 0.000 0.280 13 L C -0.996 175.956 176.870 0.136 0.000 1.004 13 L CA -0.970 53.996 54.840 0.211 0.000 0.820 13 L CB 1.656 43.897 42.059 0.303 0.000 1.247 13 L HN 0.484 nan 8.230 nan 0.000 0.416 14 V N 3.802 123.760 119.914 0.074 0.000 2.370 14 V HA 0.424 4.548 4.120 0.008 0.000 0.279 14 V C -0.233 175.964 176.094 0.172 0.000 1.029 14 V CA -0.671 61.698 62.300 0.115 0.000 0.870 14 V CB 1.401 33.282 31.823 0.098 0.000 0.984 14 V HN 0.694 nan 8.190 nan 0.000 0.451 15 L N 7.135 128.487 121.223 0.215 0.000 2.259 15 L HA 0.669 5.014 4.340 0.008 0.000 0.288 15 L C -0.269 176.622 176.870 0.036 0.000 1.051 15 L CA -0.280 54.631 54.840 0.118 0.000 0.824 15 L CB 1.211 43.363 42.059 0.156 0.000 1.206 15 L HN 0.859 nan 8.230 nan 0.000 0.429 16 V N 1.618 121.463 119.914 -0.116 0.000 3.074 16 V HA 1.105 5.229 4.120 0.008 0.000 0.314 16 V C -0.108 175.556 176.094 -0.717 0.000 1.117 16 V CA -0.114 61.934 62.300 -0.420 0.000 1.014 16 V CB 1.632 33.227 31.823 -0.379 0.000 1.057 16 V HN 0.881 nan 8.190 nan 0.000 0.438 17 G N 0.587 108.586 108.800 -1.335 0.000 2.345 17 G HA2 0.320 4.284 3.960 0.008 0.000 0.310 17 G HA3 0.320 4.284 3.960 0.008 0.000 0.310 17 G C -1.693 172.877 174.900 -0.551 0.000 1.476 17 G CA -0.700 43.730 45.100 -1.115 0.000 0.978 17 G HN 0.920 nan 8.290 nan 0.000 0.656 18 D N -0.118 120.271 120.400 -0.019 0.000 2.419 18 D HA 0.438 5.083 4.640 0.008 0.000 0.236 18 D C 1.321 177.657 176.300 0.060 0.000 1.165 18 D CA 1.331 55.444 54.000 0.189 0.000 0.882 18 D CB 0.620 41.565 40.800 0.241 0.000 1.201 18 D HN 0.771 nan 8.370 nan 0.000 0.443 19 G N -0.529 108.317 108.800 0.077 0.000 2.432 19 G HA2 0.393 4.358 3.960 0.008 0.000 0.239 19 G HA3 0.393 4.358 3.960 0.008 0.000 0.239 19 G C 1.040 175.970 174.900 0.049 0.000 1.291 19 G CA -0.036 45.088 45.100 0.040 0.000 0.863 19 G HN 0.805 nan 8.290 nan 0.000 0.560 20 G N 0.801 109.623 108.800 0.037 0.000 2.176 20 G HA2 -0.260 3.705 3.960 0.008 0.000 0.253 20 G HA3 -0.260 3.705 3.960 0.008 0.000 0.253 20 G C 1.194 176.117 174.900 0.037 0.000 0.979 20 G CA 1.253 46.378 45.100 0.042 0.000 0.641 20 G HN 1.733 nan 8.290 nan 0.000 0.530 21 T N -2.252 112.317 114.554 0.025 0.000 3.081 21 T HA 0.452 4.807 4.350 0.008 0.000 0.250 21 T C 2.115 176.807 174.700 -0.014 0.000 1.100 21 T CA 1.517 63.622 62.100 0.008 0.000 1.038 21 T CB 0.505 69.376 68.868 0.004 0.000 0.962 21 T HN 2.167 nan 8.240 nan 0.000 0.516 22 G N 1.472 110.277 108.800 0.009 0.000 2.143 22 G HA2 -0.214 3.751 3.960 0.008 0.000 0.175 22 G HA3 -0.214 3.751 3.960 0.008 0.000 0.175 22 G C 0.721 175.664 174.900 0.072 0.000 1.004 22 G CA 0.161 45.283 45.100 0.037 0.000 0.671 22 G HN 0.485 nan 8.290 nan 0.000 0.512 23 K N -0.235 120.191 120.400 0.043 0.000 1.991 23 K HA -0.100 4.225 4.320 0.008 0.000 0.212 23 K C 2.524 179.207 176.600 0.138 0.000 1.049 23 K CA 2.007 58.342 56.287 0.080 0.000 0.932 23 K CB -0.388 32.122 32.500 0.017 0.000 0.717 23 K HN 0.316 nan 8.250 nan 0.000 0.441 24 T N 0.845 115.455 114.554 0.093 0.000 2.777 24 T HA -0.102 4.253 4.350 0.008 0.000 0.266 24 T C 1.970 176.726 174.700 0.094 0.000 1.040 24 T CA 1.725 63.875 62.100 0.083 0.000 1.141 24 T CB -0.352 68.561 68.868 0.076 0.000 0.868 24 T HN 0.294 nan 8.240 nan 0.000 0.444 25 T N 1.856 116.476 114.554 0.110 0.000 2.746 25 T HA -0.060 4.295 4.350 0.008 0.000 0.267 25 T C 1.544 176.348 174.700 0.173 0.000 1.039 25 T CA 0.990 63.159 62.100 0.116 0.000 1.142 25 T CB -0.490 68.443 68.868 0.109 0.000 0.866 25 T HN 0.367 nan 8.240 nan 0.000 0.444 26 F N 1.431 121.430 119.950 0.082 0.000 2.102 26 F HA -0.043 4.488 4.527 0.007 0.000 0.298 26 F C 2.373 178.311 175.800 0.231 0.000 1.105 26 F CA 0.638 58.736 58.000 0.163 0.000 1.239 26 F CB -0.724 38.356 39.000 0.132 0.000 0.991 26 F HN -0.057 nan 8.300 nan 0.000 0.474 27 V N 0.854 120.809 119.914 0.067 0.000 2.427 27 V HA -0.251 3.874 4.120 0.008 0.000 0.248 27 V C 2.186 178.200 176.094 -0.133 0.000 1.051 27 V CA 1.994 64.225 62.300 -0.115 0.000 1.048 27 V CB -0.475 31.208 31.823 -0.233 0.000 0.666 27 V HN 0.344 nan 8.190 nan 0.000 0.456 28 K N -0.578 119.790 120.400 -0.053 0.000 2.442 28 K HA -0.074 4.251 4.320 0.008 0.000 0.198 28 K C 2.088 178.670 176.600 -0.031 0.000 1.042 28 K CA 0.432 56.732 56.287 0.022 0.000 0.958 28 K CB -0.088 32.447 32.500 0.058 0.000 0.766 28 K HN 0.344 nan 8.250 nan 0.000 0.474 29 R N 0.425 120.850 120.500 -0.125 0.000 2.096 29 R HA -0.086 4.259 4.340 0.008 0.000 0.235 29 R C 1.004 177.105 176.300 -0.332 0.000 1.127 29 R CA 0.918 56.846 56.100 -0.286 0.000 0.968 29 R CB -0.973 29.012 30.300 -0.526 0.000 0.861 29 R HN 0.296 nan 8.270 nan 0.000 0.440 30 H N 2.208 121.066 119.070 -0.353 0.000 3.160 30 H HA 0.031 4.591 4.556 0.007 0.000 0.257 30 H C 1.309 176.553 175.328 -0.141 0.000 1.140 30 H CA 0.111 56.002 56.048 -0.262 0.000 1.492 30 H CB 0.208 29.865 29.762 -0.174 0.000 1.529 30 H HN 0.052 nan 8.280 nan 0.000 0.490 31 L N 3.175 124.300 121.223 -0.163 0.000 2.012 31 L HA -0.204 4.140 4.340 0.008 0.000 0.210 31 L C 2.345 179.243 176.870 0.047 0.000 1.073 31 L CA 1.667 56.465 54.840 -0.069 0.000 0.748 31 L CB -0.565 41.408 42.059 -0.143 0.000 0.891 31 L HN 0.490 nan 8.230 nan 0.000 0.431 32 T N -0.426 114.166 114.554 0.064 0.000 2.867 32 T HA -0.094 4.261 4.350 0.008 0.000 0.268 32 T C 1.807 176.648 174.700 0.235 0.000 1.057 32 T CA 1.143 63.348 62.100 0.175 0.000 1.136 32 T CB -0.421 68.520 68.868 0.121 0.000 0.874 32 T HN 0.578 nan 8.240 nan 0.000 0.466 33 G N 1.199 110.188 108.800 0.315 0.000 2.432 33 G HA2 -0.215 3.749 3.960 0.008 0.000 0.219 33 G HA3 -0.215 3.749 3.960 0.008 0.000 0.219 33 G C 1.463 176.454 174.900 0.151 0.000 1.135 33 G CA 1.104 46.293 45.100 0.147 0.000 0.767 33 G HN 0.514 nan 8.290 nan 0.000 0.550 34 E N -0.106 120.227 120.200 0.221 0.000 2.072 34 E HA -0.080 4.274 4.350 0.008 0.000 0.190 34 E C 1.976 178.642 176.600 0.109 0.000 0.982 34 E CA 0.474 56.963 56.400 0.149 0.000 0.803 34 E CB -0.518 29.288 29.700 0.175 0.000 0.755 34 E HN 0.237 nan 8.360 nan 0.000 0.453 35 F N 1.789 121.723 119.950 -0.026 0.000 2.134 35 F HA -0.061 4.471 4.527 0.008 0.000 0.299 35 F C 1.432 177.196 175.800 -0.060 0.000 1.097 35 F CA 1.494 59.470 58.000 -0.040 0.000 1.264 35 F CB -0.019 38.964 39.000 -0.029 0.000 1.001 35 F HN 0.055 nan 8.300 nan 0.000 0.479 36 E N 1.311 121.483 120.200 -0.047 0.000 2.419 36 E HA 0.015 4.370 4.350 0.008 0.000 0.190 36 E C 0.317 176.814 176.600 -0.172 0.000 1.040 36 E CA -0.117 56.167 56.400 -0.193 0.000 0.900 36 E CB -0.361 29.259 29.700 -0.133 0.000 1.054 36 E HN 0.520 nan 8.360 nan 0.000 0.462 37 K N 1.215 121.492 120.400 -0.204 0.000 2.276 37 K HA 0.178 4.503 4.320 0.008 0.000 0.259 37 K C -0.006 176.476 176.600 -0.196 0.000 1.001 37 K CA -0.221 55.891 56.287 -0.293 0.000 0.927 37 K CB 1.185 33.333 32.500 -0.586 0.000 0.969 37 K HN -0.238 nan 8.250 nan 0.000 0.490 38 K N 2.429 122.722 120.400 -0.178 0.000 2.394 38 K HA 0.108 4.433 4.320 0.008 0.000 0.260 38 K C -1.753 174.807 176.600 -0.068 0.000 0.967 38 K CA -0.861 55.354 56.287 -0.120 0.000 0.855 38 K CB 0.778 33.188 32.500 -0.149 0.000 1.101 38 K HN 0.607 nan 8.250 nan 0.000 0.433 39 Y N 4.464 124.681 120.300 -0.138 0.000 2.365 39 Y HA 0.317 4.871 4.550 0.008 0.000 0.340 39 Y C -1.103 174.737 175.900 -0.100 0.000 1.016 39 Y CA -0.553 57.482 58.100 -0.107 0.000 1.196 39 Y CB 0.933 39.353 38.460 -0.066 0.000 1.167 39 Y HN 0.226 nan 8.280 nan 0.000 0.509 40 V N 10.101 129.704 119.914 -0.519 0.000 2.284 40 V HA 0.327 4.452 4.120 0.008 0.000 0.274 40 V C -1.560 174.148 176.094 -0.643 0.000 1.023 40 V CA -0.665 61.327 62.300 -0.514 0.000 0.808 40 V CB 0.289 31.920 31.823 -0.321 0.000 1.035 40 V HN 0.812 nan 8.190 nan 0.000 0.445 41 P HA -0.202 nan 4.420 nan 0.000 0.215 41 P C 1.774 178.972 177.300 -0.170 0.000 1.153 41 P CA 2.456 65.225 63.100 -0.551 0.000 0.853 41 P CB 0.141 31.653 31.700 -0.314 0.000 0.788 42 T N -3.332 111.148 114.554 -0.123 0.000 2.995 42 T HA 0.002 4.357 4.350 0.008 0.000 0.269 42 T C 1.754 176.467 174.700 0.021 0.000 1.091 42 T CA 1.277 63.361 62.100 -0.026 0.000 1.128 42 T CB -0.790 68.069 68.868 -0.015 0.000 0.891 42 T HN 0.253 nan 8.240 nan 0.000 0.492 43 L N 0.483 121.713 121.223 0.012 0.000 2.446 43 L HA 0.356 4.701 4.340 0.008 0.000 0.219 43 L C 1.774 178.753 176.870 0.181 0.000 1.116 43 L CA 0.407 55.315 54.840 0.113 0.000 0.844 43 L CB -0.531 41.591 42.059 0.106 0.000 0.970 43 L HN 0.563 nan 8.230 nan 0.000 0.457 44 G N 1.172 110.040 108.800 0.113 0.000 2.326 44 G HA2 -0.187 3.778 3.960 0.008 0.000 0.286 44 G HA3 -0.187 3.778 3.960 0.008 0.000 0.286 44 G C -0.497 174.559 174.900 0.260 0.000 1.096 44 G CA 0.341 45.550 45.100 0.181 0.000 1.003 44 G HN 0.163 nan 8.290 nan 0.000 0.503 45 V N -0.818 119.200 119.914 0.173 0.000 3.048 45 V HA 0.718 4.842 4.120 0.008 0.000 0.303 45 V C -0.986 175.158 176.094 0.083 0.000 1.214 45 V CA -0.951 61.442 62.300 0.155 0.000 0.984 45 V CB 2.119 33.935 31.823 -0.011 0.000 1.054 45 V HN 0.387 nan 8.190 nan 0.000 0.430 46 E N 3.883 124.153 120.200 0.116 0.000 2.129 46 E HA 0.486 4.841 4.350 0.008 0.000 0.268 46 E C -1.228 175.380 176.600 0.014 0.000 0.900 46 E CA -0.583 55.862 56.400 0.075 0.000 0.755 46 E CB 2.236 32.027 29.700 0.152 0.000 1.117 46 E HN 0.501 nan 8.360 nan 0.000 0.410 47 V N 4.364 124.161 119.914 -0.194 0.000 2.385 47 V HA 0.115 4.240 4.120 0.008 0.000 0.269 47 V C 0.047 176.112 176.094 -0.050 0.000 1.043 47 V CA -0.412 61.760 62.300 -0.212 0.000 0.906 47 V CB 0.270 31.817 31.823 -0.460 0.000 0.995 47 V HN 0.635 nan 8.190 nan 0.000 0.467 48 H N 6.647 125.695 119.070 -0.036 0.000 2.504 48 H HA 0.306 4.867 4.556 0.008 0.000 0.322 48 H C -2.377 172.935 175.328 -0.026 0.000 1.055 48 H CA -1.943 54.092 56.048 -0.021 0.000 1.231 48 H CB 2.335 32.099 29.762 0.003 0.000 1.417 48 H HN 0.422 nan 8.280 nan 0.000 0.472 49 P HA 0.122 nan 4.420 nan 0.000 0.274 49 P C -0.336 176.879 177.300 -0.142 0.000 1.504 49 P CA -0.280 62.811 63.100 -0.016 0.000 1.011 49 P CB 0.157 31.839 31.700 -0.030 0.000 1.366 50 L N 4.316 125.417 121.223 -0.202 0.000 2.302 50 L HA 0.306 4.651 4.340 0.008 0.000 0.285 50 L C 0.417 177.066 176.870 -0.367 0.000 1.090 50 L CA -0.925 53.523 54.840 -0.654 0.000 0.866 50 L CB 0.887 42.572 42.059 -0.624 0.000 1.244 50 L HN 0.036 nan 8.230 nan 0.000 0.435 51 V N 3.604 123.313 119.914 -0.342 0.000 2.498 51 V HA 0.339 4.464 4.120 0.008 0.000 0.279 51 V C -0.097 175.699 176.094 -0.497 0.000 1.048 51 V CA 0.012 62.157 62.300 -0.260 0.000 0.967 51 V CB 1.132 32.845 31.823 -0.183 0.000 0.988 51 V HN 0.344 nan 8.190 nan 0.000 0.473 52 F N 2.233 121.967 119.950 -0.360 0.000 2.551 52 F HA 0.534 5.065 4.527 0.007 0.000 0.316 52 F C 0.044 175.496 175.800 -0.581 0.000 1.089 52 F CA -0.658 57.040 58.000 -0.503 0.000 0.915 52 F CB 1.746 40.375 39.000 -0.617 0.000 1.186 52 F HN 0.477 nan 8.300 nan 0.000 0.456 53 H N 0.134 119.217 119.070 0.021 0.000 2.581 53 H HA 0.420 4.980 4.556 0.007 0.000 0.308 53 H C 0.173 175.634 175.328 0.222 0.000 1.040 53 H CA -0.557 55.549 56.048 0.096 0.000 1.231 53 H CB 1.216 31.006 29.762 0.047 0.000 1.396 53 H HN 0.651 nan 8.280 nan 0.000 0.467 54 T N -0.626 114.126 114.554 0.330 0.000 2.893 54 T HA 0.046 4.401 4.350 0.008 0.000 0.279 54 T C 1.499 176.331 174.700 0.221 0.000 0.991 54 T CA -0.803 61.503 62.100 0.343 0.000 0.950 54 T CB 0.929 69.982 68.868 0.309 0.000 1.223 54 T HN 0.690 nan 8.240 nan 0.000 0.585 55 N N 0.309 119.108 118.700 0.166 0.000 2.396 55 N HA -0.084 4.660 4.740 0.008 0.000 0.180 55 N C 1.299 176.863 175.510 0.090 0.000 1.028 55 N CA 0.540 53.657 53.050 0.111 0.000 0.893 55 N CB -0.271 38.264 38.487 0.081 0.000 0.967 55 N HN 0.624 nan 8.380 nan 0.000 0.440 56 R N -0.069 120.487 120.500 0.094 0.000 2.393 56 R HA 0.326 4.670 4.340 0.008 0.000 0.244 56 R C 0.375 176.724 176.300 0.082 0.000 0.920 56 R CA 0.322 56.467 56.100 0.075 0.000 1.076 56 R CB 0.547 30.884 30.300 0.062 0.000 1.119 56 R HN 0.354 nan 8.270 nan 0.000 0.524 57 G N 1.330 110.195 108.800 0.108 0.000 2.371 57 G HA2 -0.124 3.841 3.960 0.008 0.000 0.663 57 G HA3 -0.124 3.841 3.960 0.008 0.000 0.663 57 G C -3.067 171.910 174.900 0.129 0.000 1.311 57 G CA -1.324 43.842 45.100 0.110 0.000 0.985 57 G HN -0.120 nan 8.290 nan 0.000 0.566 58 P HA 0.590 nan 4.420 nan 0.000 0.279 58 P C 0.023 177.313 177.300 -0.016 0.000 1.239 58 P CA -0.229 62.901 63.100 0.050 0.000 0.789 58 P CB 0.877 32.628 31.700 0.085 0.000 0.933 59 I N -1.415 119.121 120.570 -0.055 0.000 2.892 59 I HA 0.661 4.836 4.170 0.008 0.000 0.306 59 I C -0.645 175.398 176.117 -0.123 0.000 1.078 59 I CA -1.332 59.921 61.300 -0.078 0.000 1.032 59 I CB 3.009 41.000 38.000 -0.014 0.000 1.229 59 I HN 0.112 nan 8.210 nan 0.000 0.435 60 K N 3.720 124.005 120.400 -0.191 0.000 2.502 60 K HA 0.499 4.824 4.320 0.008 0.000 0.254 60 K C -1.974 174.564 176.600 -0.103 0.000 0.947 60 K CA -0.539 55.676 56.287 -0.120 0.000 0.834 60 K CB 1.382 33.821 32.500 -0.102 0.000 1.112 60 K HN 0.547 nan 8.250 nan 0.000 0.427 61 F N 2.800 122.875 119.950 0.208 0.000 2.371 61 F HA 0.272 4.803 4.527 0.007 0.000 0.363 61 F C 0.324 176.238 175.800 0.189 0.000 1.122 61 F CA -0.550 57.613 58.000 0.272 0.000 1.129 61 F CB 0.872 40.084 39.000 0.354 0.000 1.173 61 F HN 0.431 nan 8.300 nan 0.000 0.489 62 N N 2.785 121.711 118.700 0.378 0.000 2.555 62 N HA 0.268 5.013 4.740 0.008 0.000 0.244 62 N C -1.078 174.699 175.510 0.445 0.000 1.114 62 N CA -0.354 52.887 53.050 0.319 0.000 0.963 62 N CB 0.799 39.458 38.487 0.286 0.000 1.276 62 N HN 0.220 nan 8.380 nan 0.000 0.510 63 V N 2.514 122.653 119.914 0.374 0.000 2.427 63 V HA 0.106 4.231 4.120 0.008 0.000 0.268 63 V C -0.207 176.114 176.094 0.380 0.000 1.046 63 V CA -0.544 61.985 62.300 0.382 0.000 0.970 63 V CB -0.187 31.804 31.823 0.281 0.000 1.001 63 V HN 0.581 nan 8.190 nan 0.000 0.476 64 W N 3.467 124.816 121.300 0.081 0.000 2.358 64 W HA 0.471 5.136 4.660 0.008 0.000 0.307 64 W C 0.136 176.734 176.519 0.133 0.000 1.203 64 W CA -0.648 56.706 57.345 0.013 0.000 1.279 64 W CB 0.535 29.834 29.460 -0.269 0.000 1.264 64 W HN 0.554 nan 8.180 nan 0.000 0.474 65 D N 2.218 122.809 120.400 0.317 0.000 2.391 65 D HA 0.268 4.913 4.640 0.008 0.000 0.245 65 D C 0.403 176.888 176.300 0.309 0.000 1.069 65 D CA -0.328 53.840 54.000 0.280 0.000 0.831 65 D CB 1.243 42.139 40.800 0.160 0.000 1.204 65 D HN 0.247 nan 8.370 nan 0.000 0.503 66 T N 0.559 115.277 114.554 0.273 0.000 2.663 66 T HA 0.307 4.662 4.350 0.008 0.000 0.325 66 T C 0.949 175.752 174.700 0.171 0.000 1.059 66 T CA -0.054 62.168 62.100 0.204 0.000 1.039 66 T CB 1.050 69.918 68.868 0.001 0.000 0.996 66 T HN 0.370 nan 8.240 nan 0.000 0.539 67 A N -0.453 122.460 122.820 0.156 0.000 2.545 67 A HA 0.646 4.971 4.320 0.008 0.000 0.277 67 A C 1.669 179.309 177.584 0.095 0.000 1.301 67 A CA 0.204 52.331 52.037 0.150 0.000 0.935 67 A CB -1.014 18.126 19.000 0.232 0.000 1.093 67 A HN 2.192 nan 8.150 nan 0.000 0.519 68 G N -0.007 108.815 108.800 0.036 0.000 2.157 68 G HA2 -0.302 3.662 3.960 0.008 0.000 0.239 68 G HA3 -0.302 3.662 3.960 0.008 0.000 0.239 68 G C 0.926 175.737 174.900 -0.147 0.000 0.982 68 G CA 0.408 45.503 45.100 -0.009 0.000 0.650 68 G HN 0.830 nan 8.290 nan 0.000 0.527 69 Q N 0.943 120.611 119.800 -0.220 0.000 2.488 69 Q HA -0.016 4.329 4.340 0.008 0.000 0.211 69 Q C 1.754 177.388 176.000 -0.609 0.000 0.967 69 Q CA 1.484 56.939 55.803 -0.580 0.000 0.926 69 Q CB -0.153 28.449 28.738 -0.226 0.000 0.992 69 Q HN 0.715 nan 8.270 nan 0.000 0.506 70 E N 2.041 122.063 120.200 -0.297 0.000 2.274 70 E HA -0.142 4.213 4.350 0.008 0.000 0.194 70 E C 1.110 177.644 176.600 -0.110 0.000 0.996 70 E CA 0.640 56.980 56.400 -0.100 0.000 0.840 70 E CB -0.109 29.633 29.700 0.070 0.000 0.772 70 E HN 0.436 nan 8.360 nan 0.000 0.491 71 K N 0.404 120.680 120.400 -0.207 0.000 2.057 71 K HA -0.088 4.237 4.320 0.008 0.000 0.207 71 K C 1.563 178.158 176.600 -0.008 0.000 1.049 71 K CA 1.831 58.075 56.287 -0.072 0.000 0.931 71 K CB -0.318 32.185 32.500 0.005 0.000 0.714 71 K HN 0.319 nan 8.250 nan 0.000 0.440 72 F N -1.595 118.393 119.950 0.064 0.000 2.654 72 F HA 0.498 5.030 4.527 0.008 0.000 0.303 72 F C 0.426 176.252 175.800 0.043 0.000 1.099 72 F CA -0.745 57.284 58.000 0.048 0.000 1.270 72 F CB 0.525 39.550 39.000 0.042 0.000 1.024 72 F HN -0.082 nan 8.300 nan 0.000 0.548 73 G N -0.555 108.228 108.800 -0.028 0.000 2.340 73 G HA2 0.437 4.402 3.960 0.008 0.000 0.299 73 G HA3 0.437 4.402 3.960 0.008 0.000 0.299 73 G C -1.053 173.830 174.900 -0.028 0.000 1.291 73 G CA -0.274 44.843 45.100 0.029 0.000 0.841 73 G HN 0.395 nan 8.290 nan 0.000 0.500 74 G N -1.378 107.417 108.800 -0.008 0.000 2.531 74 G HA2 0.633 4.598 3.960 0.008 0.000 0.313 74 G HA3 0.633 4.598 3.960 0.008 0.000 0.313 74 G C -0.242 174.684 174.900 0.042 0.000 1.238 74 G CA -0.865 44.228 45.100 -0.011 0.000 0.994 74 G HN 0.645 nan 8.290 nan 0.000 0.493 75 L N 0.056 121.340 121.223 0.102 0.000 2.357 75 L HA 0.458 4.803 4.340 0.008 0.000 0.273 75 L C 0.865 177.798 176.870 0.106 0.000 1.080 75 L CA -0.756 54.091 54.840 0.011 0.000 0.803 75 L CB 1.257 43.183 42.059 -0.222 0.000 1.174 75 L HN 0.455 nan 8.230 nan 0.000 0.443 76 R N 0.549 121.097 120.500 0.080 0.000 2.726 76 R HA 0.045 4.390 4.340 0.008 0.000 0.272 76 R C 0.299 176.731 176.300 0.221 0.000 1.097 76 R CA -0.711 55.478 56.100 0.147 0.000 1.198 76 R CB 0.478 30.857 30.300 0.131 0.000 1.114 76 R HN 0.526 nan 8.270 nan 0.000 0.550 77 D N 0.740 121.278 120.400 0.231 0.000 2.218 77 D HA -0.085 4.559 4.640 0.008 0.000 0.204 77 D C 1.844 178.272 176.300 0.213 0.000 0.976 77 D CA 1.416 55.576 54.000 0.266 0.000 0.853 77 D CB -0.372 40.530 40.800 0.170 0.000 0.939 77 D HN 0.811 nan 8.370 nan 0.000 0.481 78 G N -0.586 108.313 108.800 0.165 0.000 2.448 78 G HA2 -0.309 3.656 3.960 0.008 0.000 0.219 78 G HA3 -0.309 3.656 3.960 0.008 0.000 0.219 78 G C 1.526 176.506 174.900 0.133 0.000 1.127 78 G CA 0.403 45.589 45.100 0.143 0.000 0.766 78 G HN 0.297 nan 8.290 nan 0.000 0.552 79 Y N 0.146 120.437 120.300 -0.015 0.000 2.200 79 Y HA -0.075 4.480 4.550 0.008 0.000 0.290 79 Y C 2.491 178.176 175.900 -0.358 0.000 1.137 79 Y CA 1.501 59.517 58.100 -0.139 0.000 1.163 79 Y CB 0.006 38.315 38.460 -0.251 0.000 0.988 79 Y HN 0.268 nan 8.280 nan 0.000 0.518 80 Y N 0.153 120.518 120.300 0.108 0.000 2.286 80 Y HA 0.024 4.578 4.550 0.008 0.000 0.293 80 Y C 0.834 176.670 175.900 -0.108 0.000 1.124 80 Y CA -0.077 58.023 58.100 0.000 0.000 1.178 80 Y CB -0.875 37.636 38.460 0.085 0.000 1.010 80 Y HN -0.053 nan 8.280 nan 0.000 0.536 81 I N 0.428 121.040 120.570 0.071 0.000 2.752 81 I HA -0.047 4.127 4.170 0.008 0.000 0.289 81 I C 0.747 176.828 176.117 -0.060 0.000 1.197 81 I CA -0.120 61.193 61.300 0.022 0.000 1.432 81 I CB -0.015 38.007 38.000 0.037 0.000 1.359 81 I HN 0.377 nan 8.210 nan 0.000 0.571 82 Q N 1.517 121.301 119.800 -0.026 0.000 2.342 82 Q HA -0.210 4.134 4.340 0.008 0.000 0.196 82 Q C 0.498 176.468 176.000 -0.049 0.000 0.629 82 Q CA 0.882 56.667 55.803 -0.030 0.000 1.365 82 Q CB -1.550 27.172 28.738 -0.027 0.000 1.406 82 Q HN 1.064 nan 8.270 nan 0.000 0.840 83 A N 0.679 123.450 122.820 -0.081 0.000 2.498 83 A HA 0.129 4.454 4.320 0.008 0.000 0.239 83 A C 0.822 178.424 177.584 0.031 0.000 1.068 83 A CA 0.691 52.691 52.037 -0.061 0.000 0.766 83 A CB 0.325 19.296 19.000 -0.049 0.000 1.003 83 A HN 0.375 nan 8.150 nan 0.000 0.497 84 Q N -0.378 119.472 119.800 0.084 0.000 2.281 84 Q HA 0.242 4.587 4.340 0.008 0.000 0.215 84 Q C -0.038 176.011 176.000 0.081 0.000 0.867 84 Q CA 0.619 56.488 55.803 0.110 0.000 0.940 84 Q CB 0.446 29.312 28.738 0.214 0.000 1.111 84 Q HN 0.971 nan 8.270 nan 0.000 0.513 85 C N -3.328 116.028 119.300 0.093 0.000 3.275 85 C HA 0.944 5.408 4.460 0.008 0.000 0.340 85 C C -1.370 173.668 174.990 0.079 0.000 1.366 85 C CA -1.106 57.959 59.018 0.078 0.000 1.227 85 C CB 1.013 28.798 27.740 0.075 0.000 1.512 85 C HN 0.149 nan 8.230 nan 0.000 0.461 86 A N 0.536 123.390 122.820 0.057 0.000 2.606 86 A HA 0.903 5.228 4.320 0.008 0.000 0.293 86 A C -1.590 175.986 177.584 -0.014 0.000 1.082 86 A CA -0.562 51.504 52.037 0.047 0.000 0.685 86 A CB 1.070 20.122 19.000 0.087 0.000 1.284 86 A HN 1.126 nan 8.150 nan 0.000 0.408 87 I N 1.407 121.957 120.570 -0.033 0.000 2.436 87 I HA 0.431 4.606 4.170 0.008 0.000 0.289 87 I C -0.903 175.154 176.117 -0.099 0.000 1.010 87 I CA -0.356 60.879 61.300 -0.108 0.000 1.098 87 I CB 1.787 39.687 38.000 -0.166 0.000 1.266 87 I HN 0.480 nan 8.210 nan 0.000 0.434 88 I N 6.477 126.974 120.570 -0.120 0.000 2.378 88 I HA 0.454 4.629 4.170 0.008 0.000 0.291 88 I C -0.350 175.696 176.117 -0.118 0.000 0.992 88 I CA -0.403 60.824 61.300 -0.122 0.000 1.154 88 I CB 1.788 39.750 38.000 -0.064 0.000 1.315 88 I HN 0.534 nan 8.210 nan 0.000 0.448 89 M N 7.633 127.145 119.600 -0.146 0.000 2.528 89 M HA 0.634 5.119 4.480 0.008 0.000 0.321 89 M C -1.460 174.863 176.300 0.039 0.000 1.153 89 M CA -0.507 54.713 55.300 -0.133 0.000 0.951 89 M CB 1.976 34.445 32.600 -0.217 0.000 1.705 89 M HN 0.519 nan 8.290 nan 0.000 0.451 90 F N 0.263 120.173 119.950 -0.067 0.000 2.664 90 F HA 0.710 5.242 4.527 0.008 0.000 0.317 90 F C -1.496 174.308 175.800 0.006 0.000 1.108 90 F CA -1.234 56.767 58.000 0.001 0.000 0.957 90 F CB 0.821 39.869 39.000 0.080 0.000 1.365 90 F HN 0.452 nan 8.300 nan 0.000 0.475 91 D N 1.049 121.528 120.400 0.132 0.000 2.193 91 D HA 0.289 4.934 4.640 0.008 0.000 0.244 91 D C 0.806 177.172 176.300 0.109 0.000 1.064 91 D CA -0.497 53.509 54.000 0.010 0.000 0.845 91 D CB 2.118 42.953 40.800 0.058 0.000 1.148 91 D HN 0.693 nan 8.370 nan 0.000 0.464 92 V N 1.871 121.763 119.914 -0.037 0.000 3.380 92 V HA 0.011 4.136 4.120 0.008 0.000 0.268 92 V C 1.332 177.456 176.094 0.050 0.000 1.168 92 V CA 1.657 63.984 62.300 0.045 0.000 1.156 92 V CB -1.049 30.732 31.823 -0.070 0.000 0.785 92 V HN 0.693 nan 8.190 nan 0.000 0.487 93 T N -3.058 111.525 114.554 0.048 0.000 3.069 93 T HA 0.277 4.632 4.350 0.008 0.000 0.252 93 T C 0.718 175.457 174.700 0.065 0.000 1.053 93 T CA 0.563 62.690 62.100 0.045 0.000 0.964 93 T CB -0.000 68.888 68.868 0.034 0.000 1.005 93 T HN 0.564 nan 8.240 nan 0.000 0.532 94 S N 0.293 116.055 115.700 0.104 0.000 2.746 94 S HA 0.419 4.894 4.470 0.008 0.000 0.273 94 S C 0.912 175.601 174.600 0.150 0.000 1.172 94 S CA -0.898 57.368 58.200 0.111 0.000 1.116 94 S CB 0.879 64.140 63.200 0.101 0.000 1.057 94 S HN 0.362 nan 8.310 nan 0.000 0.483 95 R N 2.500 123.069 120.500 0.116 0.000 2.105 95 R HA -0.069 4.276 4.340 0.008 0.000 0.239 95 R C 2.091 178.479 176.300 0.146 0.000 1.135 95 R CA 1.512 57.692 56.100 0.134 0.000 0.967 95 R CB -0.570 29.781 30.300 0.085 0.000 0.861 95 R HN 0.562 nan 8.270 nan 0.000 0.442 96 V N 1.539 121.515 119.914 0.104 0.000 2.392 96 V HA -0.271 3.854 4.120 0.008 0.000 0.249 96 V C 2.481 178.635 176.094 0.099 0.000 1.059 96 V CA 2.603 64.951 62.300 0.080 0.000 1.051 96 V CB -0.496 31.365 31.823 0.064 0.000 0.658 96 V HN 0.632 nan 8.190 nan 0.000 0.455 97 T N -2.161 112.482 114.554 0.148 0.000 2.788 97 T HA -0.307 4.048 4.350 0.008 0.000 0.268 97 T C 1.882 176.684 174.700 0.170 0.000 1.044 97 T CA 2.079 64.295 62.100 0.193 0.000 1.139 97 T CB -0.788 68.223 68.868 0.238 0.000 0.867 97 T HN 0.659 nan 8.240 nan 0.000 0.454 98 Y N 2.320 122.598 120.300 -0.038 0.000 2.242 98 Y HA 0.131 4.686 4.550 0.008 0.000 0.291 98 Y C 2.240 178.019 175.900 -0.202 0.000 1.137 98 Y CA 1.106 58.986 58.100 -0.367 0.000 1.181 98 Y CB -0.198 37.966 38.460 -0.492 0.000 0.989 98 Y HN 0.006 nan 8.280 nan 0.000 0.527 99 K N 0.268 120.516 120.400 -0.254 0.000 2.288 99 K HA -0.079 4.245 4.320 0.008 0.000 0.201 99 K C 1.065 177.552 176.600 -0.190 0.000 1.048 99 K CA 0.758 56.876 56.287 -0.281 0.000 0.956 99 K CB -0.243 32.189 32.500 -0.113 0.000 0.746 99 K HN 0.412 nan 8.250 nan 0.000 0.461 100 N N 0.917 119.562 118.700 -0.092 0.000 2.461 100 N HA -0.047 4.698 4.740 0.008 0.000 0.188 100 N C 1.595 177.122 175.510 0.029 0.000 1.134 100 N CA 0.175 53.201 53.050 -0.041 0.000 0.878 100 N CB 0.100 38.613 38.487 0.044 0.000 0.972 100 N HN -0.096 nan 8.380 nan 0.000 0.456 101 V N 1.977 121.884 119.914 -0.013 0.000 2.287 101 V HA -0.168 3.957 4.120 0.008 0.000 0.248 101 V C -0.519 175.631 176.094 0.093 0.000 1.053 101 V CA 1.751 64.067 62.300 0.027 0.000 1.027 101 V CB -1.320 30.332 31.823 -0.284 0.000 0.646 101 V HN 0.189 nan 8.190 nan 0.000 0.447 102 P HA -0.166 nan 4.420 nan 0.000 0.216 102 P C 1.250 178.592 177.300 0.071 0.000 1.153 102 P CA 1.799 64.993 63.100 0.156 0.000 0.858 102 P CB -0.233 31.522 31.700 0.091 0.000 0.789 103 N N -2.222 116.451 118.700 -0.045 0.000 2.244 103 N HA -0.140 4.604 4.740 0.008 0.000 0.183 103 N C 1.636 177.030 175.510 -0.194 0.000 1.016 103 N CA 0.647 53.601 53.050 -0.161 0.000 0.866 103 N CB -0.384 37.936 38.487 -0.279 0.000 0.980 103 N HN 0.241 nan 8.380 nan 0.000 0.430 104 W N 0.704 122.022 121.300 0.031 0.000 2.381 104 W HA -0.090 4.575 4.660 0.008 0.000 0.301 104 W C 2.347 178.913 176.519 0.078 0.000 1.205 104 W CA 0.706 58.084 57.345 0.054 0.000 1.285 104 W CB -0.495 28.997 29.460 0.054 0.000 1.133 104 W HN 0.254 nan 8.180 nan 0.000 0.521 105 H N 0.713 119.887 119.070 0.175 0.000 2.353 105 H HA -0.195 4.366 4.556 0.008 0.000 0.300 105 H C 2.671 178.009 175.328 0.016 0.000 1.090 105 H CA 1.385 57.484 56.048 0.086 0.000 1.327 105 H CB 0.014 29.822 29.762 0.077 0.000 1.383 105 H HN -0.044 nan 8.280 nan 0.000 0.508 106 R N 1.068 121.566 120.500 -0.004 0.000 2.083 106 R HA -0.162 4.183 4.340 0.008 0.000 0.237 106 R C 1.252 177.480 176.300 -0.120 0.000 1.137 106 R CA 2.124 58.159 56.100 -0.108 0.000 0.951 106 R CB -0.607 29.633 30.300 -0.100 0.000 0.851 106 R HN 0.362 nan 8.270 nan 0.000 0.434 107 D N 1.024 121.346 120.400 -0.131 0.000 2.092 107 D HA -0.136 4.509 4.640 0.008 0.000 0.193 107 D C 2.218 178.279 176.300 -0.398 0.000 0.994 107 D CA 1.521 55.355 54.000 -0.277 0.000 0.828 107 D CB -0.374 40.240 40.800 -0.310 0.000 0.963 107 D HN 0.239 nan 8.370 nan 0.000 0.450 108 L N 0.105 121.177 121.223 -0.252 0.000 2.013 108 L HA -0.203 4.142 4.340 0.008 0.000 0.212 108 L C 2.611 179.433 176.870 -0.080 0.000 1.073 108 L CA 0.809 55.564 54.840 -0.141 0.000 0.753 108 L CB -0.562 41.547 42.059 0.084 0.000 0.890 108 L HN -0.031 nan 8.230 nan 0.000 0.432 109 V N -0.293 119.586 119.914 -0.058 0.000 2.287 109 V HA -0.330 3.794 4.120 0.008 0.000 0.248 109 V C 2.737 178.782 176.094 -0.082 0.000 1.053 109 V CA 2.034 64.291 62.300 -0.071 0.000 1.027 109 V CB -0.596 31.144 31.823 -0.138 0.000 0.646 109 V HN 0.445 nan 8.190 nan 0.000 0.447 110 R N -0.307 120.127 120.500 -0.109 0.000 2.080 110 R HA -0.161 4.184 4.340 0.008 0.000 0.236 110 R C 2.107 178.364 176.300 -0.073 0.000 1.137 110 R CA 2.275 58.320 56.100 -0.091 0.000 0.943 110 R CB -0.293 29.946 30.300 -0.102 0.000 0.846 110 R HN 0.422 nan 8.270 nan 0.000 0.431 111 V N -0.673 119.181 119.914 -0.100 0.000 2.535 111 V HA -0.161 3.964 4.120 0.008 0.000 0.246 111 V C 1.957 178.041 176.094 -0.016 0.000 1.045 111 V CA 1.331 63.604 62.300 -0.045 0.000 1.058 111 V CB 0.164 31.970 31.823 -0.028 0.000 0.689 111 V HN 0.538 nan 8.190 nan 0.000 0.461 112 C N -1.510 117.777 119.300 -0.021 0.000 3.070 112 C HA 0.323 4.788 4.460 0.008 0.000 0.280 112 C C 1.257 176.252 174.990 0.008 0.000 1.264 112 C CA -0.662 58.361 59.018 0.009 0.000 1.690 112 C CB -0.563 27.195 27.740 0.031 0.000 2.049 112 C HN 0.690 nan 8.230 nan 0.000 0.636 113 E N 0.886 121.084 120.200 -0.004 0.000 3.132 113 E HA -0.315 4.040 4.350 0.008 0.000 0.362 113 E C -0.352 176.257 176.600 0.014 0.000 1.473 113 E CA 1.460 57.859 56.400 -0.002 0.000 1.471 113 E CB -1.211 28.488 29.700 -0.001 0.000 1.727 113 E HN 0.672 nan 8.360 nan 0.000 0.509 114 N N 1.850 120.561 118.700 0.017 0.000 3.124 114 N HA 0.273 5.018 4.740 0.008 0.000 0.284 114 N C -0.406 175.123 175.510 0.033 0.000 1.209 114 N CA -0.055 53.010 53.050 0.026 0.000 1.149 114 N CB -0.336 38.161 38.487 0.016 0.000 1.434 114 N HN 0.191 nan 8.380 nan 0.000 0.529 115 I N -2.534 118.064 120.570 0.047 0.000 2.607 115 I HA 0.677 4.852 4.170 0.008 0.000 0.305 115 I C -2.292 173.865 176.117 0.067 0.000 0.995 115 I CA -2.791 58.538 61.300 0.047 0.000 1.148 115 I CB 1.300 39.331 38.000 0.053 0.000 1.323 115 I HN -0.015 nan 8.210 nan 0.000 0.461 116 P HA 0.429 nan 4.420 nan 0.000 0.276 116 P C -0.912 176.486 177.300 0.164 0.000 1.243 116 P CA 0.220 63.393 63.100 0.121 0.000 0.768 116 P CB 0.799 32.507 31.700 0.013 0.000 0.856 117 I N 2.863 123.542 120.570 0.181 0.000 2.465 117 I HA 0.327 4.502 4.170 0.008 0.000 0.291 117 I C -0.207 175.897 176.117 -0.022 0.000 1.014 117 I CA -1.142 60.196 61.300 0.063 0.000 1.093 117 I CB 2.420 40.414 38.000 -0.009 0.000 1.267 117 I HN 0.006 nan 8.210 nan 0.000 0.431 118 V N 6.160 126.018 119.914 -0.094 0.000 2.483 118 V HA 0.399 4.524 4.120 0.008 0.000 0.295 118 V C -0.396 175.569 176.094 -0.216 0.000 1.035 118 V CA -0.731 61.426 62.300 -0.239 0.000 0.896 118 V CB 1.983 33.674 31.823 -0.221 0.000 0.986 118 V HN 0.413 nan 8.190 nan 0.000 0.447 119 L N 5.207 126.303 121.223 -0.212 0.000 2.282 119 L HA 0.626 4.971 4.340 0.008 0.000 0.288 119 L C -0.549 176.246 176.870 -0.124 0.000 1.033 119 L CA 0.286 55.075 54.840 -0.084 0.000 0.807 119 L CB 1.000 43.083 42.059 0.041 0.000 1.209 119 L HN 0.765 nan 8.230 nan 0.000 0.423 120 C N 3.801 123.001 119.300 -0.167 0.000 2.369 120 C HA 0.759 5.224 4.460 0.008 0.000 0.322 120 C C 0.628 175.354 174.990 -0.440 0.000 1.258 120 C CA -0.831 57.964 59.018 -0.372 0.000 1.487 120 C CB 0.811 28.264 27.740 -0.479 0.000 2.165 120 C HN 0.994 nan 8.230 nan 0.000 0.483 121 G N 3.075 111.558 108.800 -0.528 0.000 2.356 121 G HA2 0.408 4.373 3.960 0.008 0.000 0.312 121 G HA3 0.408 4.373 3.960 0.008 0.000 0.312 121 G C -0.483 174.100 174.900 -0.529 0.000 1.096 121 G CA 0.015 44.585 45.100 -0.883 0.000 0.950 121 G HN 0.722 nan 8.290 nan 0.000 0.428 122 N N 1.211 119.618 118.700 -0.488 0.000 2.476 122 N HA 0.328 5.073 4.740 0.008 0.000 0.276 122 N C 0.414 175.831 175.510 -0.156 0.000 1.204 122 N CA -0.536 52.359 53.050 -0.257 0.000 0.974 122 N CB 0.591 38.943 38.487 -0.224 0.000 1.204 122 N HN 0.517 nan 8.380 nan 0.000 0.543 123 K N -0.479 119.887 120.400 -0.057 0.000 3.200 123 K HA -0.104 4.220 4.320 0.008 0.000 0.272 123 K C 0.517 177.113 176.600 -0.007 0.000 1.150 123 K CA 0.676 56.955 56.287 -0.014 0.000 0.801 123 K CB -2.317 30.175 32.500 -0.013 0.000 1.269 123 K HN 0.415 nan 8.250 nan 0.000 0.500 124 V N -1.993 117.929 119.914 0.013 0.000 3.573 124 V HA -0.121 4.004 4.120 0.008 0.000 0.270 124 V C 1.935 178.099 176.094 0.116 0.000 1.221 124 V CA 1.470 63.799 62.300 0.048 0.000 1.163 124 V CB -0.233 31.624 31.823 0.057 0.000 0.847 124 V HN 0.418 nan 8.190 nan 0.000 0.468 125 D N 1.245 121.679 120.400 0.057 0.000 2.224 125 D HA -0.076 4.569 4.640 0.008 0.000 0.205 125 D C 0.952 177.277 176.300 0.041 0.000 0.965 125 D CA 0.381 54.399 54.000 0.029 0.000 0.852 125 D CB -0.129 40.682 40.800 0.018 0.000 0.947 125 D HN 0.533 nan 8.370 nan 0.000 0.494 126 I N 1.555 122.155 120.570 0.049 0.000 2.598 126 I HA -0.049 4.126 4.170 0.008 0.000 0.284 126 I C 1.728 177.885 176.117 0.068 0.000 1.140 126 I CA -0.351 60.976 61.300 0.045 0.000 1.420 126 I CB 1.150 39.172 38.000 0.035 0.000 1.387 126 I HN -0.188 nan 8.210 nan 0.000 0.553 127 K N 4.365 124.796 120.400 0.052 0.000 2.032 127 K HA -0.201 4.124 4.320 0.008 0.000 0.209 127 K C 0.782 177.422 176.600 0.068 0.000 1.048 127 K CA 1.501 57.822 56.287 0.058 0.000 0.927 127 K CB -0.053 32.465 32.500 0.029 0.000 0.712 127 K HN 0.562 nan 8.250 nan 0.000 0.441 128 D N 0.979 121.409 120.400 0.049 0.000 2.551 128 D HA 0.011 4.656 4.640 0.008 0.000 0.223 128 D C -0.841 175.484 176.300 0.040 0.000 1.144 128 D CA -0.044 53.981 54.000 0.043 0.000 1.025 128 D CB -0.187 40.632 40.800 0.031 0.000 1.085 128 D HN 0.114 nan 8.370 nan 0.000 0.506 129 R N 2.281 122.810 120.500 0.048 0.000 2.340 129 R HA 0.129 4.474 4.340 0.008 0.000 0.300 129 R C 0.865 177.168 176.300 0.005 0.000 1.069 129 R CA -0.408 55.704 56.100 0.019 0.000 0.984 129 R CB 0.700 31.000 30.300 -0.000 0.000 1.003 129 R HN 0.080 nan 8.270 nan 0.000 0.459 130 K N 2.622 123.020 120.400 -0.004 0.000 2.190 130 K HA 0.109 4.433 4.320 0.008 0.000 0.202 130 K C 0.233 176.800 176.600 -0.055 0.000 1.045 130 K CA 0.655 56.933 56.287 -0.015 0.000 0.976 130 K CB 0.338 32.840 32.500 0.003 0.000 0.849 130 K HN 0.353 nan 8.250 nan 0.000 0.468 131 V N 3.462 123.336 119.914 -0.067 0.000 2.348 131 V HA 0.234 4.359 4.120 0.008 0.000 0.270 131 V C 0.148 176.160 176.094 -0.137 0.000 1.037 131 V CA -0.546 61.657 62.300 -0.161 0.000 0.872 131 V CB 0.873 32.588 31.823 -0.180 0.000 1.002 131 V HN 0.086 nan 8.190 nan 0.000 0.464 132 K N 2.629 122.933 120.400 -0.161 0.000 2.288 132 K HA 0.741 5.065 4.320 0.008 0.000 0.234 132 K C 1.460 177.971 176.600 -0.149 0.000 1.037 132 K CA -0.152 56.056 56.287 -0.132 0.000 0.914 132 K CB 1.363 33.813 32.500 -0.082 0.000 1.197 132 K HN 0.522 nan 8.250 nan 0.000 0.471 133 A N 1.518 124.271 122.820 -0.112 0.000 1.903 133 A HA -0.261 4.064 4.320 0.008 0.000 0.219 133 A C 1.724 179.230 177.584 -0.131 0.000 1.191 133 A CA 2.058 54.025 52.037 -0.117 0.000 0.638 133 A CB -0.749 18.223 19.000 -0.047 0.000 0.823 133 A HN 0.792 nan 8.150 nan 0.000 0.451 134 K N -0.077 120.264 120.400 -0.098 0.000 2.127 134 K HA -0.154 4.171 4.320 0.008 0.000 0.208 134 K C 1.715 178.262 176.600 -0.087 0.000 1.047 134 K CA 1.901 58.139 56.287 -0.082 0.000 0.927 134 K CB -0.923 31.540 32.500 -0.062 0.000 0.716 134 K HN 0.350 nan 8.250 nan 0.000 0.450 135 S N 0.879 116.503 115.700 -0.127 0.000 2.555 135 S HA 0.066 4.541 4.470 0.008 0.000 0.230 135 S C 1.665 176.243 174.600 -0.036 0.000 0.978 135 S CA 0.373 58.503 58.200 -0.118 0.000 0.934 135 S CB -0.066 62.945 63.200 -0.316 0.000 0.766 135 S HN 0.205 nan 8.310 nan 0.000 0.533 136 I N 1.030 121.532 120.570 -0.112 0.000 3.419 136 I HA 0.042 4.217 4.170 0.008 0.000 0.286 136 I C 1.929 178.022 176.117 -0.040 0.000 1.268 136 I CA 0.394 61.632 61.300 -0.103 0.000 1.414 136 I CB -1.055 36.615 38.000 -0.550 0.000 1.074 136 I HN 0.124 nan 8.210 nan 0.000 0.457 137 V N 1.224 121.115 119.914 -0.039 0.000 2.282 137 V HA -0.340 3.785 4.120 0.008 0.000 0.249 137 V C 2.392 178.480 176.094 -0.009 0.000 1.057 137 V CA 2.053 64.337 62.300 -0.027 0.000 1.032 137 V CB -1.009 30.801 31.823 -0.022 0.000 0.645 137 V HN 0.310 nan 8.190 nan 0.000 0.447 138 F N 0.893 120.754 119.950 -0.149 0.000 2.063 138 F HA -0.284 4.248 4.527 0.009 0.000 0.298 138 F C 2.614 178.252 175.800 -0.270 0.000 1.109 138 F CA 2.341 60.198 58.000 -0.239 0.000 1.212 138 F CB -0.534 38.251 39.000 -0.359 0.000 0.973 138 F HN 0.264 nan 8.300 nan 0.000 0.480 139 H N -0.352 118.713 119.070 -0.008 0.000 2.421 139 H HA -0.059 4.502 4.556 0.008 0.000 0.298 139 H C 2.453 177.687 175.328 -0.156 0.000 1.087 139 H CA 1.303 57.290 56.048 -0.101 0.000 1.330 139 H CB -0.292 29.468 29.762 -0.003 0.000 1.388 139 H HN 0.177 nan 8.280 nan 0.000 0.526 140 R N 1.472 121.944 120.500 -0.047 0.000 2.115 140 R HA -0.054 4.291 4.340 0.008 0.000 0.230 140 R C 2.009 178.246 176.300 -0.106 0.000 1.111 140 R CA 0.696 56.747 56.100 -0.081 0.000 0.976 140 R CB -0.079 30.175 30.300 -0.077 0.000 0.870 140 R HN 0.407 nan 8.270 nan 0.000 0.445 141 K N 0.202 120.504 120.400 -0.163 0.000 2.283 141 K HA -0.042 4.283 4.320 0.008 0.000 0.202 141 K C 1.439 177.914 176.600 -0.208 0.000 1.048 141 K CA 0.718 56.893 56.287 -0.186 0.000 0.948 141 K CB 0.131 32.494 32.500 -0.227 0.000 0.742 141 K HN -0.072 nan 8.250 nan 0.000 0.458 142 K N 0.534 120.790 120.400 -0.240 0.000 2.444 142 K HA 0.052 4.377 4.320 0.008 0.000 0.193 142 K C 0.018 176.619 176.600 0.002 0.000 1.024 142 K CA 0.149 56.361 56.287 -0.125 0.000 1.077 142 K CB -0.023 32.423 32.500 -0.090 0.000 0.833 142 K HN 0.251 nan 8.250 nan 0.000 0.517 143 N N 0.448 119.133 118.700 -0.025 0.000 2.952 143 N HA -0.157 4.588 4.740 0.008 0.000 0.245 143 N C -0.804 174.701 175.510 -0.009 0.000 1.029 143 N CA 0.114 53.167 53.050 0.006 0.000 0.870 143 N CB -0.978 37.535 38.487 0.043 0.000 1.121 143 N HN 0.132 nan 8.380 nan 0.000 0.559 144 L N 1.395 122.575 121.223 -0.071 0.000 2.371 144 L HA 0.230 4.575 4.340 0.008 0.000 0.272 144 L C 0.831 177.559 176.870 -0.237 0.000 1.124 144 L CA -0.107 54.640 54.840 -0.155 0.000 0.816 144 L CB 1.120 43.073 42.059 -0.175 0.000 1.129 144 L HN 0.134 nan 8.230 nan 0.000 0.448 145 Q N 2.428 121.952 119.800 -0.461 0.000 2.259 145 Q HA 0.256 4.601 4.340 0.008 0.000 0.246 145 Q C -1.541 174.105 176.000 -0.590 0.000 0.920 145 Q CA -0.069 55.286 55.803 -0.746 0.000 0.895 145 Q CB 1.255 28.983 28.738 -1.684 0.000 1.220 145 Q HN 0.382 nan 8.270 nan 0.000 0.439 146 Y N 3.158 123.015 120.300 -0.739 0.000 2.462 146 Y HA 0.587 5.142 4.550 0.008 0.000 0.346 146 Y C -1.923 173.449 175.900 -0.879 0.000 0.976 146 Y CA -0.878 56.867 58.100 -0.592 0.000 1.044 146 Y CB 1.288 39.567 38.460 -0.302 0.000 1.230 146 Y HN 0.699 nan 8.280 nan 0.000 0.455 147 Y N 2.693 122.303 120.300 -1.151 0.000 2.492 147 Y HA 0.309 4.863 4.550 0.007 0.000 0.346 147 Y C -0.718 174.518 175.900 -1.107 0.000 0.997 147 Y CA -1.496 56.051 58.100 -0.922 0.000 1.025 147 Y CB 1.451 39.587 38.460 -0.541 0.000 1.263 147 Y HN 0.541 nan 8.280 nan 0.000 0.454 148 D N 2.879 123.022 120.400 -0.429 0.000 2.351 148 D HA 0.367 5.011 4.640 0.008 0.000 0.251 148 D C -0.497 175.764 176.300 -0.065 0.000 1.137 148 D CA 0.413 54.316 54.000 -0.162 0.000 0.879 148 D CB 0.754 41.618 40.800 0.106 0.000 1.181 148 D HN 0.227 nan 8.370 nan 0.000 0.448 149 I N 0.819 121.354 120.570 -0.059 0.000 2.730 149 I HA 0.264 4.439 4.170 0.008 0.000 0.298 149 I C -0.171 176.029 176.117 0.139 0.000 1.089 149 I CA -0.680 60.624 61.300 0.006 0.000 1.041 149 I CB 1.922 39.807 38.000 -0.192 0.000 1.235 149 I HN 0.188 nan 8.210 nan 0.000 0.423 150 S N 3.419 119.276 115.700 0.262 0.000 2.745 150 S HA 0.575 5.050 4.470 0.008 0.000 0.283 150 S C 0.757 175.504 174.600 0.244 0.000 1.170 150 S CA -0.054 58.272 58.200 0.209 0.000 1.119 150 S CB 1.124 64.440 63.200 0.193 0.000 1.035 150 S HN 0.740 nan 8.310 nan 0.000 0.483 151 A N 5.424 128.388 122.820 0.241 0.000 1.908 151 A HA -0.049 4.276 4.320 0.008 0.000 0.218 151 A C 2.129 179.826 177.584 0.189 0.000 1.181 151 A CA 1.222 53.448 52.037 0.315 0.000 0.627 151 A CB -0.372 18.824 19.000 0.326 0.000 0.818 151 A HN 0.709 nan 8.150 nan 0.000 0.445 152 K N 0.346 120.824 120.400 0.130 0.000 2.280 152 K HA -0.071 4.254 4.320 0.008 0.000 0.202 152 K C 1.819 178.463 176.600 0.074 0.000 1.047 152 K CA 1.492 57.829 56.287 0.083 0.000 0.942 152 K CB -0.257 32.280 32.500 0.063 0.000 0.739 152 K HN 0.689 nan 8.250 nan 0.000 0.457 153 S N -0.453 115.310 115.700 0.105 0.000 2.603 153 S HA 0.092 4.567 4.470 0.008 0.000 0.232 153 S C 0.176 174.851 174.600 0.125 0.000 1.016 153 S CA -0.395 57.862 58.200 0.095 0.000 0.976 153 S CB 0.116 63.370 63.200 0.090 0.000 0.921 153 S HN 0.150 nan 8.310 nan 0.000 0.516 154 N N 0.301 119.095 118.700 0.156 0.000 2.776 154 N HA -0.197 4.548 4.740 0.008 0.000 0.250 154 N C -0.673 175.000 175.510 0.273 0.000 1.112 154 N CA 0.821 53.980 53.050 0.182 0.000 0.733 154 N CB -2.220 36.303 38.487 0.060 0.000 1.097 154 N HN 0.721 nan 8.380 nan 0.000 0.558 155 Y N 2.363 122.755 120.300 0.153 0.000 2.537 155 Y HA 0.177 4.733 4.550 0.009 0.000 0.339 155 Y C 0.860 176.847 175.900 0.145 0.000 1.066 155 Y CA -0.118 58.060 58.100 0.130 0.000 1.357 155 Y CB 0.089 38.611 38.460 0.102 0.000 1.175 155 Y HN 0.160 nan 8.280 nan 0.000 0.525 156 N N 4.338 122.862 118.700 -0.294 0.000 2.747 156 N HA -0.333 4.412 4.740 0.008 0.000 0.249 156 N C 0.610 176.104 175.510 -0.027 0.000 1.107 156 N CA 1.290 54.166 53.050 -0.290 0.000 0.707 156 N CB -1.895 36.283 38.487 -0.515 0.000 1.054 156 N HN 0.817 nan 8.380 nan 0.000 0.555 157 F N 1.911 121.901 119.950 0.067 0.000 2.095 157 F HA -0.220 4.312 4.527 0.008 0.000 0.298 157 F C 2.155 178.128 175.800 0.289 0.000 1.104 157 F CA 2.332 60.473 58.000 0.236 0.000 1.232 157 F CB 0.019 39.136 39.000 0.195 0.000 0.987 157 F HN 0.270 nan 8.300 nan 0.000 0.475 158 E N 0.112 120.446 120.200 0.224 0.000 2.268 158 E HA -0.146 4.208 4.350 0.008 0.000 0.195 158 E C 1.874 178.480 176.600 0.009 0.000 0.995 158 E CA 1.082 57.622 56.400 0.233 0.000 0.836 158 E CB -0.569 29.364 29.700 0.390 0.000 0.763 158 E HN 0.385 nan 8.360 nan 0.000 0.491 159 K N 0.654 120.901 120.400 -0.256 0.000 2.020 159 K HA -0.108 4.216 4.320 0.008 0.000 0.212 159 K C -0.524 175.724 176.600 -0.588 0.000 1.050 159 K CA 1.869 57.787 56.287 -0.615 0.000 0.929 159 K CB -1.210 30.585 32.500 -1.176 0.000 0.714 159 K HN 0.224 nan 8.250 nan 0.000 0.443 160 P HA -0.145 nan 4.420 nan 0.000 0.215 160 P C 1.158 178.213 177.300 -0.409 0.000 1.153 160 P CA 1.407 64.271 63.100 -0.392 0.000 0.853 160 P CB -0.102 31.238 31.700 -0.600 0.000 0.788 161 F N -1.358 118.410 119.950 -0.303 0.000 2.234 161 F HA -0.060 4.471 4.527 0.007 0.000 0.299 161 F C 2.234 177.960 175.800 -0.123 0.000 1.087 161 F CA 0.710 58.452 58.000 -0.429 0.000 1.340 161 F CB -1.435 37.080 39.000 -0.809 0.000 1.031 161 F HN -0.158 nan 8.300 nan 0.000 0.500 162 L N -1.143 120.086 121.223 0.010 0.000 2.109 162 L HA -0.110 4.235 4.340 0.008 0.000 0.207 162 L C 2.108 178.924 176.870 -0.090 0.000 1.086 162 L CA 1.445 56.120 54.840 -0.274 0.000 0.760 162 L CB -0.781 40.962 42.059 -0.527 0.000 0.910 162 L HN 0.281 nan 8.230 nan 0.000 0.437 163 W N -0.094 121.115 121.300 -0.150 0.000 2.381 163 W HA -0.165 4.501 4.660 0.010 0.000 0.301 163 W C 2.126 178.608 176.519 -0.063 0.000 1.205 163 W CA 1.921 59.225 57.345 -0.068 0.000 1.285 163 W CB -0.112 29.371 29.460 0.037 0.000 1.133 163 W HN 0.100 nan 8.180 nan 0.000 0.521 164 L N 0.385 121.671 121.223 0.105 0.000 2.046 164 L HA -0.189 4.156 4.340 0.008 0.000 0.208 164 L C 2.743 179.577 176.870 -0.060 0.000 1.077 164 L CA 1.426 56.248 54.840 -0.030 0.000 0.747 164 L CB -1.463 40.595 42.059 -0.002 0.000 0.896 164 L HN 0.073 nan 8.230 nan 0.000 0.432 165 A N 0.274 123.165 122.820 0.118 0.000 1.883 165 A HA -0.234 4.091 4.320 0.008 0.000 0.217 165 A C 2.384 179.913 177.584 -0.093 0.000 1.186 165 A CA 1.732 53.818 52.037 0.081 0.000 0.624 165 A CB -0.524 18.625 19.000 0.249 0.000 0.822 165 A HN 0.313 nan 8.150 nan 0.000 0.444 166 R N -0.302 120.096 120.500 -0.170 0.000 2.083 166 R HA -0.132 4.213 4.340 0.008 0.000 0.237 166 R C 2.258 178.381 176.300 -0.295 0.000 1.137 166 R CA 1.633 57.601 56.100 -0.221 0.000 0.951 166 R CB -0.259 29.890 30.300 -0.253 0.000 0.851 166 R HN 0.378 nan 8.270 nan 0.000 0.434 167 K N 0.809 120.927 120.400 -0.470 0.000 1.991 167 K HA -0.150 4.175 4.320 0.008 0.000 0.212 167 K C 2.233 178.661 176.600 -0.287 0.000 1.049 167 K CA 1.377 57.387 56.287 -0.462 0.000 0.932 167 K CB -0.526 31.554 32.500 -0.700 0.000 0.717 167 K HN 0.206 nan 8.250 nan 0.000 0.441 168 L N 0.586 121.639 121.223 -0.284 0.000 2.012 168 L HA -0.182 4.162 4.340 0.008 0.000 0.210 168 L C 2.534 179.332 176.870 -0.119 0.000 1.073 168 L CA 1.229 55.917 54.840 -0.254 0.000 0.748 168 L CB -0.419 41.308 42.059 -0.554 0.000 0.891 168 L HN 0.102 nan 8.230 nan 0.000 0.431 169 I N -0.757 119.761 120.570 -0.086 0.000 2.439 169 I HA -0.075 4.099 4.170 0.008 0.000 0.251 169 I C 1.405 177.502 176.117 -0.032 0.000 1.139 169 I CA 0.935 62.231 61.300 -0.007 0.000 1.438 169 I CB -0.298 37.717 38.000 0.025 0.000 1.085 169 I HN 0.485 nan 8.210 nan 0.000 0.427 170 G N 1.484 110.238 108.800 -0.076 0.000 2.164 170 G HA2 -0.213 3.752 3.960 0.008 0.000 0.212 170 G HA3 -0.213 3.752 3.960 0.008 0.000 0.212 170 G C -0.366 174.498 174.900 -0.060 0.000 1.031 170 G CA 0.048 45.105 45.100 -0.072 0.000 0.730 170 G HN 0.370 nan 8.290 nan 0.000 0.501 171 D N -0.288 120.069 120.400 -0.071 0.000 2.575 171 D HA 0.490 5.135 4.640 0.008 0.000 0.250 171 D C -0.986 175.269 176.300 -0.074 0.000 1.279 171 D CA -1.763 52.205 54.000 -0.054 0.000 0.925 171 D CB 2.002 42.784 40.800 -0.030 0.000 1.261 171 D HN 0.020 nan 8.370 nan 0.000 0.567 172 P HA 0.038 nan 4.420 nan 0.000 0.233 172 P C 0.311 177.584 177.300 -0.045 0.000 1.167 172 P CA 0.300 63.363 63.100 -0.063 0.000 0.770 172 P CB 0.555 32.228 31.700 -0.044 0.000 0.837 173 N N -0.364 118.315 118.700 -0.035 0.000 2.230 173 N HA 0.081 4.826 4.740 0.008 0.000 0.202 173 N C 0.458 175.951 175.510 -0.027 0.000 1.119 173 N CA -0.283 52.752 53.050 -0.024 0.000 0.851 173 N CB 0.097 38.578 38.487 -0.010 0.000 0.990 173 N HN 0.172 nan 8.380 nan 0.000 0.497 174 L N 1.905 123.103 121.223 -0.042 0.000 2.490 174 L HA 0.010 4.355 4.340 0.008 0.000 0.274 174 L C 0.231 177.055 176.870 -0.077 0.000 1.201 174 L CA 0.806 55.623 54.840 -0.038 0.000 0.869 174 L CB 0.450 42.481 42.059 -0.047 0.000 1.123 174 L HN -0.005 nan 8.230 nan 0.000 0.484 175 E N 3.466 123.644 120.200 -0.037 0.000 2.369 175 E HA 0.350 4.704 4.350 0.008 0.000 0.270 175 E C -1.343 175.302 176.600 0.074 0.000 0.909 175 E CA -0.646 55.718 56.400 -0.060 0.000 0.775 175 E CB 1.533 31.240 29.700 0.011 0.000 1.270 175 E HN 0.192 nan 8.360 nan 0.000 0.445 176 F N 1.141 121.148 119.950 0.096 0.000 2.420 176 F HA 0.057 4.589 4.527 0.008 0.000 0.352 176 F C 1.685 177.559 175.800 0.124 0.000 1.108 176 F CA -0.985 57.099 58.000 0.139 0.000 1.162 176 F CB 0.713 39.823 39.000 0.183 0.000 1.118 176 F HN 0.256 nan 8.300 nan 0.000 0.510 177 V N 0.538 120.642 119.914 0.317 0.000 3.129 177 V HA 0.531 4.655 4.120 0.008 0.000 0.259 177 V C 0.630 176.822 176.094 0.164 0.000 1.116 177 V CA 0.803 63.220 62.300 0.196 0.000 1.127 177 V CB -0.832 31.079 31.823 0.147 0.000 0.742 177 V HN 0.722 nan 8.190 nan 0.000 0.474 178 A N -0.016 122.918 122.820 0.190 0.000 2.589 178 A HA 0.795 5.119 4.320 0.008 0.000 0.296 178 A C -1.024 176.643 177.584 0.139 0.000 1.062 178 A CA -0.612 51.502 52.037 0.128 0.000 0.686 178 A CB 1.632 20.671 19.000 0.065 0.000 1.282 178 A HN 0.232 nan 8.150 nan 0.000 0.404 179 M N 2.780 122.441 119.600 0.101 0.000 2.314 179 M HA 0.582 5.067 4.480 0.008 0.000 0.342 179 M C -2.004 174.285 176.300 -0.017 0.000 1.171 179 M CA -1.786 53.566 55.300 0.087 0.000 1.098 179 M CB 0.439 33.100 32.600 0.101 0.000 1.559 179 M HN 0.591 nan 8.290 nan 0.000 0.459 180 P HA 0.295 nan 4.420 nan 0.000 0.274 180 P C -1.533 175.593 177.300 -0.289 0.000 1.237 180 P CA -0.544 62.378 63.100 -0.297 0.000 0.793 180 P CB 0.228 31.558 31.700 -0.617 0.000 0.977 181 A N 2.697 125.326 122.820 -0.318 0.000 2.491 181 A HA 0.372 4.697 4.320 0.008 0.000 0.261 181 A C 0.197 177.589 177.584 -0.321 0.000 1.101 181 A CA -0.188 51.695 52.037 -0.256 0.000 0.772 181 A CB -0.771 18.106 19.000 -0.206 0.000 1.043 181 A HN 0.496 nan 8.150 nan 0.000 0.501 182 L N 2.117 123.184 121.223 -0.259 0.000 2.334 182 L HA 0.625 4.970 4.340 0.008 0.000 0.273 182 L C 0.837 177.584 176.870 -0.205 0.000 1.013 182 L CA -0.891 53.773 54.840 -0.293 0.000 0.816 182 L CB 1.761 43.627 42.059 -0.321 0.000 1.278 182 L HN 0.773 nan 8.230 nan 0.000 0.431 183 A N 3.033 125.732 122.820 -0.201 0.000 2.546 183 A HA 0.351 4.676 4.320 0.008 0.000 0.243 183 A C -2.258 175.264 177.584 -0.103 0.000 1.063 183 A CA -0.763 51.195 52.037 -0.131 0.000 0.757 183 A CB -0.776 18.158 19.000 -0.109 0.000 0.991 183 A HN 0.398 nan 8.150 nan 0.000 0.503 184 P HA 0.230 nan 4.420 nan 0.000 0.268 184 P C -2.418 174.862 177.300 -0.034 0.000 1.204 184 P CA -0.813 62.256 63.100 -0.051 0.000 0.768 184 P CB -0.372 31.302 31.700 -0.044 0.000 0.842 185 P HA -0.047 nan 4.420 nan 0.000 0.263 185 P C 0.427 177.728 177.300 0.001 0.000 1.175 185 P CA 0.703 63.803 63.100 0.001 0.000 0.761 185 P CB 0.371 32.079 31.700 0.013 0.000 0.794 186 E N 0.414 120.619 120.200 0.009 0.000 2.460 186 E HA 0.178 4.533 4.350 0.008 0.000 0.200 186 E C 0.246 176.853 176.600 0.012 0.000 1.011 186 E CA 0.002 56.407 56.400 0.008 0.000 0.912 186 E CB 0.676 30.383 29.700 0.011 0.000 0.953 186 E HN 0.132 nan 8.360 nan 0.000 0.494 187 V N 0.478 120.403 119.914 0.017 0.000 3.159 187 V HA 0.286 4.411 4.120 0.008 0.000 0.308 187 V C -1.312 174.789 176.094 0.013 0.000 1.190 187 V CA -0.965 61.344 62.300 0.014 0.000 1.037 187 V CB 2.417 34.251 31.823 0.019 0.000 1.060 187 V HN -0.214 nan 8.190 nan 0.000 0.437 188 V N 4.662 124.578 119.914 0.004 0.000 2.439 188 V HA 0.408 4.533 4.120 0.008 0.000 0.282 188 V C 0.200 176.283 176.094 -0.018 0.000 1.039 188 V CA -0.443 61.856 62.300 -0.002 0.000 0.913 188 V CB 1.318 33.137 31.823 -0.008 0.000 0.983 188 V HN 0.848 nan 8.190 nan 0.000 0.460 189 M N 4.958 124.541 119.600 -0.029 0.000 2.193 189 M HA 0.244 4.728 4.480 0.008 0.000 0.342 189 M C 0.016 176.247 176.300 -0.114 0.000 1.413 189 M CA -0.258 54.984 55.300 -0.097 0.000 1.191 189 M CB -0.217 32.286 32.600 -0.161 0.000 1.633 189 M HN 0.725 nan 8.290 nan 0.000 0.458 190 D N 7.057 127.390 120.400 -0.112 0.000 2.533 190 D HA 0.012 4.657 4.640 0.008 0.000 0.236 190 D C -1.715 174.500 176.300 -0.141 0.000 1.137 190 D CA -1.060 52.876 54.000 -0.107 0.000 0.867 190 D CB 1.221 41.961 40.800 -0.100 0.000 1.170 190 D HN 0.443 nan 8.370 nan 0.000 0.474 191 P HA -0.014 nan 4.420 nan 0.000 0.224 191 P C 0.860 178.098 177.300 -0.102 0.000 1.157 191 P CA 0.619 63.668 63.100 -0.084 0.000 0.799 191 P CB 0.184 31.859 31.700 -0.041 0.000 0.809 192 A N 0.301 123.055 122.820 -0.110 0.000 1.929 192 A HA -0.065 4.260 4.320 0.008 0.000 0.216 192 A C 2.351 179.811 177.584 -0.206 0.000 1.176 192 A CA 0.994 52.958 52.037 -0.122 0.000 0.628 192 A CB -1.472 17.471 19.000 -0.095 0.000 0.816 192 A HN 0.102 nan 8.150 nan 0.000 0.444 193 L N -0.820 120.226 121.223 -0.296 0.000 2.093 193 L HA -0.174 4.171 4.340 0.008 0.000 0.208 193 L C 3.108 179.521 176.870 -0.763 0.000 1.085 193 L CA 0.969 55.452 54.840 -0.595 0.000 0.755 193 L CB -0.555 41.164 42.059 -0.567 0.000 0.904 193 L HN 0.449 nan 8.230 nan 0.000 0.435 194 A N 0.192 122.760 122.820 -0.419 0.000 1.877 194 A HA -0.203 4.122 4.320 0.008 0.000 0.216 194 A C 2.542 180.101 177.584 -0.043 0.000 1.186 194 A CA 1.825 53.741 52.037 -0.202 0.000 0.620 194 A CB -0.766 18.154 19.000 -0.133 0.000 0.822 194 A HN 0.398 nan 8.150 nan 0.000 0.443 195 A N -1.099 121.687 122.820 -0.056 0.000 1.908 195 A HA -0.243 4.082 4.320 0.008 0.000 0.218 195 A C 2.223 179.823 177.584 0.027 0.000 1.181 195 A CA 1.846 53.885 52.037 0.003 0.000 0.627 195 A CB -0.572 18.415 19.000 -0.023 0.000 0.818 195 A HN 0.616 nan 8.150 nan 0.000 0.445 196 Q N -1.445 118.325 119.800 -0.049 0.000 2.084 196 Q HA -0.197 4.147 4.340 0.008 0.000 0.202 196 Q C 1.741 177.855 176.000 0.189 0.000 0.978 196 Q CA 1.716 57.538 55.803 0.032 0.000 0.844 196 Q CB -0.225 28.465 28.738 -0.080 0.000 0.898 196 Q HN 0.746 nan 8.270 nan 0.000 0.426 197 Y N 0.941 121.302 120.300 0.102 0.000 2.373 197 Y HA -0.048 4.506 4.550 0.008 0.000 0.293 197 Y C 2.063 178.039 175.900 0.126 0.000 1.129 197 Y CA 0.823 58.986 58.100 0.106 0.000 1.226 197 Y CB -0.355 38.168 38.460 0.106 0.000 1.000 197 Y HN 0.236 nan 8.280 nan 0.000 0.549 198 E N -1.110 119.263 120.200 0.287 0.000 2.107 198 E HA -0.207 4.147 4.350 0.008 0.000 0.191 198 E C 1.882 178.597 176.600 0.191 0.000 0.982 198 E CA 1.128 57.657 56.400 0.216 0.000 0.809 198 E CB -0.204 29.609 29.700 0.188 0.000 0.756 198 E HN 0.472 nan 8.360 nan 0.000 0.459 199 H N 1.259 120.390 119.070 0.101 0.000 2.321 199 H HA -0.118 4.443 4.556 0.008 0.000 0.300 199 H C 1.420 176.797 175.328 0.081 0.000 1.087 199 H CA 1.910 58.004 56.048 0.076 0.000 1.319 199 H CB -0.007 29.789 29.762 0.056 0.000 1.379 199 H HN 0.070 nan 8.280 nan 0.000 0.501 200 D N 0.275 120.682 120.400 0.012 0.000 2.104 200 D HA -0.157 4.488 4.640 0.008 0.000 0.194 200 D C 2.506 178.772 176.300 -0.058 0.000 0.994 200 D CA 1.169 55.136 54.000 -0.056 0.000 0.830 200 D CB -0.438 40.402 40.800 0.068 0.000 0.959 200 D HN 0.385 nan 8.370 nan 0.000 0.452 201 L N 0.474 121.709 121.223 0.020 0.000 2.042 201 L HA -0.206 4.138 4.340 0.008 0.000 0.210 201 L C 2.486 179.352 176.870 -0.007 0.000 1.076 201 L CA 1.245 56.100 54.840 0.025 0.000 0.749 201 L CB -0.291 41.823 42.059 0.091 0.000 0.893 201 L HN 0.020 nan 8.230 nan 0.000 0.432 202 E N -0.014 120.177 120.200 -0.014 0.000 2.047 202 E HA -0.170 4.185 4.350 0.008 0.000 0.191 202 E C 2.089 178.649 176.600 -0.066 0.000 0.987 202 E CA 1.419 57.807 56.400 -0.020 0.000 0.799 202 E CB -0.133 29.578 29.700 0.019 0.000 0.752 202 E HN 0.160 nan 8.360 nan 0.000 0.449 203 V N 1.161 120.981 119.914 -0.157 0.000 2.255 203 V HA -0.291 3.834 4.120 0.008 0.000 0.247 203 V C 2.474 178.516 176.094 -0.088 0.000 1.051 203 V CA 2.010 64.219 62.300 -0.151 0.000 1.018 203 V CB -1.027 30.636 31.823 -0.267 0.000 0.641 203 V HN 0.525 nan 8.190 nan 0.000 0.445 204 A N -0.696 122.075 122.820 -0.082 0.000 1.902 204 A HA -0.194 4.131 4.320 0.008 0.000 0.217 204 A C 1.898 179.455 177.584 -0.045 0.000 1.181 204 A CA 1.499 53.501 52.037 -0.058 0.000 0.623 204 A CB -0.269 18.694 19.000 -0.061 0.000 0.818 204 A HN 0.582 nan 8.150 nan 0.000 0.443 205 Q N -0.230 119.547 119.800 -0.039 0.000 2.189 205 Q HA 0.137 4.482 4.340 0.008 0.000 0.221 205 Q C 0.073 176.061 176.000 -0.020 0.000 0.848 205 Q CA 0.133 55.918 55.803 -0.030 0.000 1.007 205 Q CB -0.306 28.415 28.738 -0.029 0.000 1.116 205 Q HN 0.449 nan 8.270 nan 0.000 0.481 206 T N 0.850 115.392 114.554 -0.020 0.000 2.909 206 T HA 0.430 4.785 4.350 0.008 0.000 0.286 206 T C -0.157 174.538 174.700 -0.008 0.000 1.002 206 T CA 0.605 62.700 62.100 -0.009 0.000 1.074 206 T CB 0.569 69.434 68.868 -0.005 0.000 0.984 206 T HN 0.394 nan 8.240 nan 0.000 0.495 207 T N 0.000 114.552 114.554 -0.003 0.000 3.816 207 T HA 0.000 4.355 4.350 0.008 0.000 0.228 207 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 207 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 207 T HN 0.000 nan 8.240 nan 0.000 0.658