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 1q1z_1_A DATA FIRST_RESID 26 DATA SEQUENCE KLPGEYFRYK GVPFPVGLYS LESISLAENT QDVRDDDIFI ITYPKSGTTW DATA SEQUENCE MIEIICLILK EGDPSWIRSV PIWERAPWCE TIVGAFSLPD XXSPRLMSSH DATA SEQUENCE LPIQIFTKAF FSSKAKVIYM GRNPRDVVVS LYHYSKIAGQ LKDPGTPDQF DATA SEQUENCE LRDFLKGEVQ FGSWFDHIKG WLRMKGKDNF LFITYEELQQ DLQGSVERIC DATA SEQUENCE GFLGRPLGKE ALGSVVAHST FSAMKANTMS NYTLLPPSLL DHRRGAFLRK DATA SEQUENCE GVCGDWKNHF TVAQSEAFDR AYRKQMRGMP TFPWDE 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 26 K HA 0.000 nan 4.320 nan 0.000 0.191 26 K C 0.000 176.589 176.600 -0.018 0.000 0.988 26 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 26 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 27 L N 1.495 122.703 121.223 -0.026 0.000 2.265 27 L HA 0.358 4.696 4.340 -0.004 0.000 0.288 27 L C -1.348 175.502 176.870 -0.033 0.000 1.058 27 L CA -1.784 53.040 54.840 -0.026 0.000 0.809 27 L CB 1.616 43.653 42.059 -0.037 0.000 1.179 27 L HN 0.130 nan 8.230 nan 0.000 0.429 28 P HA 0.026 nan 4.420 nan 0.000 0.221 28 P C 0.767 178.029 177.300 -0.062 0.000 1.155 28 P CA 0.521 63.601 63.100 -0.033 0.000 0.812 28 P CB 0.370 32.063 31.700 -0.012 0.000 0.801 29 G N 0.246 108.998 108.800 -0.079 0.000 2.341 29 G HA2 -0.184 3.773 3.960 -0.004 0.000 0.278 29 G HA3 -0.184 3.773 3.960 -0.004 0.000 0.278 29 G C -0.392 174.381 174.900 -0.212 0.000 1.111 29 G CA -0.254 44.760 45.100 -0.144 0.000 0.982 29 G HN 0.392 nan 8.290 nan 0.000 0.502 30 E N -1.416 118.668 120.200 -0.193 0.000 2.423 30 E HA 0.749 5.097 4.350 -0.004 0.000 0.269 30 E C -1.151 175.345 176.600 -0.174 0.000 0.948 30 E CA -1.109 55.170 56.400 -0.202 0.000 0.802 30 E CB 1.462 31.147 29.700 -0.025 0.000 1.339 30 E HN 0.156 nan 8.360 nan 0.000 0.445 31 Y N 0.086 120.441 120.300 0.092 0.000 2.524 31 Y HA 0.516 5.065 4.550 -0.002 0.000 0.344 31 Y C -0.485 175.515 175.900 0.167 0.000 1.012 31 Y CA -1.289 56.854 58.100 0.071 0.000 1.068 31 Y CB 1.243 39.684 38.460 -0.032 0.000 1.249 31 Y HN 0.495 nan 8.280 nan 0.000 0.468 32 F N -0.395 119.719 119.950 0.274 0.000 2.640 32 F HA 0.897 5.422 4.527 -0.004 0.000 0.324 32 F C -1.094 174.837 175.800 0.219 0.000 1.077 32 F CA -1.549 56.570 58.000 0.197 0.000 0.965 32 F CB 1.632 40.732 39.000 0.166 0.000 1.351 32 F HN 0.291 nan 8.300 nan 0.000 0.487 33 R N 0.987 121.619 120.500 0.221 0.000 2.711 33 R HA 0.441 4.778 4.340 -0.004 0.000 0.284 33 R C -2.212 174.268 176.300 0.301 0.000 0.968 33 R CA -1.053 55.116 56.100 0.115 0.000 0.924 33 R CB 2.430 32.787 30.300 0.096 0.000 1.162 33 R HN 0.877 nan 8.270 nan 0.000 0.465 34 Y N 2.298 122.675 120.300 0.128 0.000 2.329 34 Y HA 0.155 4.702 4.550 -0.004 0.000 0.328 34 Y C -0.520 175.466 175.900 0.143 0.000 0.992 34 Y CA -0.854 57.327 58.100 0.135 0.000 1.151 34 Y CB 0.963 39.414 38.460 -0.014 0.000 1.150 34 Y HN 0.582 nan 8.280 nan 0.000 0.450 35 K N 4.477 124.687 120.400 -0.315 0.000 3.071 35 K HA -0.222 4.096 4.320 -0.004 0.000 0.265 35 K C 0.875 177.450 176.600 -0.041 0.000 1.060 35 K CA 1.137 57.285 56.287 -0.231 0.000 0.767 35 K CB -1.788 30.542 32.500 -0.283 0.000 1.241 35 K HN 1.517 nan 8.250 nan 0.000 0.486 36 G N -1.632 107.166 108.800 -0.003 0.000 2.179 36 G HA2 -0.331 3.627 3.960 -0.004 0.000 0.260 36 G HA3 -0.331 3.627 3.960 -0.004 0.000 0.260 36 G C 0.168 175.072 174.900 0.007 0.000 0.977 36 G CA 0.239 45.343 45.100 0.007 0.000 0.641 36 G HN 0.268 nan 8.290 nan 0.000 0.533 37 V N 1.567 121.514 119.914 0.056 0.000 2.483 37 V HA 0.558 4.676 4.120 -0.004 0.000 0.295 37 V C -2.014 173.957 176.094 -0.205 0.000 1.035 37 V CA -1.869 60.401 62.300 -0.049 0.000 0.896 37 V CB 2.030 33.873 31.823 0.034 0.000 0.986 37 V HN 0.072 nan 8.190 nan 0.000 0.447 38 P HA 0.388 nan 4.420 nan 0.000 0.282 38 P C -1.181 175.449 177.300 -1.117 0.000 1.262 38 P CA 0.051 62.750 63.100 -0.667 0.000 0.773 38 P CB 0.199 31.418 31.700 -0.801 0.000 0.879 39 F N 4.306 123.766 119.950 -0.817 0.000 2.540 39 F HA 0.418 4.943 4.527 -0.004 0.000 0.317 39 F C -2.189 173.466 175.800 -0.242 0.000 1.104 39 F CA -2.638 54.825 58.000 -0.895 0.000 0.913 39 F CB 1.931 40.196 39.000 -1.225 0.000 1.170 39 F HN 0.145 nan 8.300 nan 0.000 0.450 40 P HA 0.076 nan 4.420 nan 0.000 0.266 40 P C -0.394 177.233 177.300 0.545 0.000 1.215 40 P CA 0.045 63.411 63.100 0.443 0.000 0.763 40 P CB 0.486 32.438 31.700 0.420 0.000 0.806 41 V N 3.668 123.844 119.914 0.436 0.000 3.032 41 V HA 0.189 4.307 4.120 -0.004 0.000 0.307 41 V C 1.775 178.006 176.094 0.228 0.000 1.097 41 V CA 2.015 64.547 62.300 0.386 0.000 1.191 41 V CB -0.133 31.823 31.823 0.222 0.000 0.964 41 V HN 1.024 nan 8.190 nan 0.000 0.494 42 G N 2.782 111.669 108.800 0.145 0.000 2.812 42 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.219 42 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.219 42 G C 0.640 175.551 174.900 0.018 0.000 1.275 42 G CA 0.417 45.552 45.100 0.058 0.000 0.769 42 G HN 0.586 nan 8.290 nan 0.000 0.527 43 L N 0.027 121.253 121.223 0.005 0.000 2.567 43 L HA 0.419 4.757 4.340 -0.004 0.000 0.225 43 L C 0.583 177.168 176.870 -0.474 0.000 1.119 43 L CA 0.271 54.952 54.840 -0.265 0.000 0.871 43 L CB 0.018 41.827 42.059 -0.417 0.000 1.036 43 L HN 0.378 nan 8.230 nan 0.000 0.459 44 Y N -1.229 119.198 120.300 0.212 0.000 2.581 44 Y HA 0.534 5.082 4.550 -0.004 0.000 0.345 44 Y C 0.075 176.087 175.900 0.187 0.000 1.036 44 Y CA -1.071 57.178 58.100 0.249 0.000 1.042 44 Y CB 2.050 40.724 38.460 0.356 0.000 1.289 44 Y HN -0.145 nan 8.280 nan 0.000 0.471 45 S N 0.196 116.031 115.700 0.225 0.000 2.565 45 S HA 0.337 4.804 4.470 -0.004 0.000 0.269 45 S C -0.182 174.370 174.600 -0.079 0.000 1.153 45 S CA -0.896 57.211 58.200 -0.155 0.000 0.835 45 S CB 1.367 64.485 63.200 -0.136 0.000 1.122 45 S HN 0.782 nan 8.310 nan 0.000 0.462 46 L N 1.347 122.479 121.223 -0.152 0.000 2.021 46 L HA -0.117 4.221 4.340 -0.004 0.000 0.215 46 L C 2.201 179.024 176.870 -0.078 0.000 1.074 46 L CA 2.463 57.304 54.840 0.001 0.000 0.760 46 L CB -0.900 41.207 42.059 0.080 0.000 0.889 46 L HN 0.883 nan 8.230 nan 0.000 0.433 47 E N -0.015 120.157 120.200 -0.046 0.000 2.031 47 E HA -0.200 4.147 4.350 -0.004 0.000 0.193 47 E C 2.427 179.013 176.600 -0.024 0.000 0.994 47 E CA 1.752 58.139 56.400 -0.021 0.000 0.800 47 E CB -0.677 29.020 29.700 -0.004 0.000 0.752 47 E HN 0.764 nan 8.360 nan 0.000 0.447 48 S N 0.480 116.177 115.700 -0.006 0.000 2.370 48 S HA -0.192 4.276 4.470 -0.004 0.000 0.226 48 S C 2.134 176.747 174.600 0.021 0.000 1.033 48 S CA 1.299 59.529 58.200 0.051 0.000 1.011 48 S CB -0.679 62.579 63.200 0.097 0.000 0.852 48 S HN 0.224 nan 8.310 nan 0.000 0.457 49 I N 1.773 122.256 120.570 -0.145 0.000 2.163 49 I HA -0.142 4.025 4.170 -0.004 0.000 0.240 49 I C 3.058 178.979 176.117 -0.326 0.000 1.081 49 I CA 1.419 62.509 61.300 -0.350 0.000 1.353 49 I CB -0.819 36.602 38.000 -0.964 0.000 1.054 49 I HN 0.453 nan 8.210 nan 0.000 0.407 50 S N 1.245 116.712 115.700 -0.388 0.000 2.387 50 S HA -0.227 4.241 4.470 -0.004 0.000 0.230 50 S C 2.064 176.664 174.600 0.000 0.000 1.035 50 S CA 1.758 59.916 58.200 -0.069 0.000 1.014 50 S CB -0.459 62.779 63.200 0.064 0.000 0.836 50 S HN 0.379 nan 8.310 nan 0.000 0.466 51 L N 1.734 122.955 121.223 -0.003 0.000 2.027 51 L HA 0.154 4.492 4.340 -0.004 0.000 0.206 51 L C 2.494 179.352 176.870 -0.020 0.000 1.074 51 L CA 2.192 57.038 54.840 0.011 0.000 0.745 51 L CB -1.221 40.875 42.059 0.062 0.000 0.898 51 L HN 0.289 nan 8.230 nan 0.000 0.433 52 A N -0.591 122.281 122.820 0.087 0.000 1.902 52 A HA -0.275 4.043 4.320 -0.004 0.000 0.217 52 A C 2.338 179.901 177.584 -0.034 0.000 1.181 52 A CA 1.844 53.982 52.037 0.168 0.000 0.623 52 A CB -0.817 18.413 19.000 0.383 0.000 0.818 52 A HN 0.683 nan 8.150 nan 0.000 0.443 53 E N -0.082 120.125 120.200 0.011 0.000 2.051 53 E HA -0.183 4.164 4.350 -0.004 0.000 0.192 53 E C 1.268 177.837 176.600 -0.052 0.000 0.991 53 E CA 1.411 57.822 56.400 0.019 0.000 0.799 53 E CB -0.117 29.675 29.700 0.155 0.000 0.748 53 E HN 0.634 nan 8.360 nan 0.000 0.449 54 N N 0.363 119.032 118.700 -0.052 0.000 2.299 54 N HA -0.043 4.695 4.740 -0.004 0.000 0.187 54 N C 0.339 175.768 175.510 -0.135 0.000 1.099 54 N CA 0.310 53.322 53.050 -0.063 0.000 0.867 54 N CB 0.320 38.802 38.487 -0.009 0.000 0.974 54 N HN 0.093 nan 8.380 nan 0.000 0.477 55 T N 0.912 115.311 114.554 -0.257 0.000 2.908 55 T HA -0.056 4.292 4.350 -0.004 0.000 0.325 55 T C 1.026 175.579 174.700 -0.246 0.000 1.092 55 T CA 0.397 62.305 62.100 -0.320 0.000 1.125 55 T CB 0.734 69.196 68.868 -0.675 0.000 1.016 55 T HN 0.022 nan 8.240 nan 0.000 0.550 56 Q N 1.788 121.496 119.800 -0.153 0.000 2.282 56 Q HA 0.129 4.466 4.340 -0.004 0.000 0.206 56 Q C -0.014 175.955 176.000 -0.050 0.000 0.878 56 Q CA 0.018 55.772 55.803 -0.081 0.000 0.944 56 Q CB 0.296 29.010 28.738 -0.040 0.000 1.100 56 Q HN 0.698 nan 8.270 nan 0.000 0.509 57 D N 1.025 121.376 120.400 -0.081 0.000 2.551 57 D HA 0.160 4.798 4.640 -0.004 0.000 0.223 57 D C -1.048 175.331 176.300 0.132 0.000 1.144 57 D CA -0.034 53.981 54.000 0.026 0.000 1.025 57 D CB -0.011 40.827 40.800 0.064 0.000 1.085 57 D HN -0.242 nan 8.370 nan 0.000 0.506 58 V N 4.157 124.157 119.914 0.142 0.000 2.531 58 V HA 0.491 4.609 4.120 -0.004 0.000 0.301 58 V C 0.192 176.402 176.094 0.192 0.000 1.034 58 V CA -0.888 61.565 62.300 0.255 0.000 0.865 58 V CB 1.856 33.840 31.823 0.268 0.000 0.995 58 V HN 0.275 nan 8.190 nan 0.000 0.424 59 R N 2.355 122.970 120.500 0.192 0.000 2.664 59 R HA 0.457 4.794 4.340 -0.004 0.000 0.286 59 R C -0.018 176.356 176.300 0.124 0.000 0.967 59 R CA -0.905 55.269 56.100 0.123 0.000 0.933 59 R CB 1.487 31.835 30.300 0.080 0.000 1.146 59 R HN 0.569 nan 8.270 nan 0.000 0.468 60 D N 1.383 121.837 120.400 0.090 0.000 2.271 60 D HA -0.158 4.480 4.640 -0.004 0.000 0.207 60 D C 0.678 177.015 176.300 0.062 0.000 0.983 60 D CA 1.548 55.597 54.000 0.081 0.000 0.878 60 D CB 0.075 40.906 40.800 0.052 0.000 0.920 60 D HN 0.585 nan 8.370 nan 0.000 0.479 61 D N -0.621 119.801 120.400 0.037 0.000 2.479 61 D HA 0.005 4.643 4.640 -0.004 0.000 0.218 61 D C -0.052 176.238 176.300 -0.017 0.000 1.177 61 D CA -0.408 53.595 54.000 0.004 0.000 0.830 61 D CB -0.125 40.667 40.800 -0.013 0.000 1.014 61 D HN -0.206 nan 8.370 nan 0.000 0.503 62 D N 0.803 121.199 120.400 -0.006 0.000 2.399 62 D HA 0.251 4.889 4.640 -0.004 0.000 0.241 62 D C 0.184 176.389 176.300 -0.159 0.000 1.133 62 D CA 0.199 54.127 54.000 -0.120 0.000 0.890 62 D CB 1.153 41.888 40.800 -0.109 0.000 1.201 62 D HN 0.208 nan 8.370 nan 0.000 0.432 63 I N 2.355 122.744 120.570 -0.302 0.000 2.466 63 I HA 0.305 4.472 4.170 -0.004 0.000 0.289 63 I C -0.753 175.165 176.117 -0.332 0.000 1.026 63 I CA -0.760 60.432 61.300 -0.180 0.000 1.078 63 I CB 1.165 39.121 38.000 -0.074 0.000 1.249 63 I HN 0.074 nan 8.210 nan 0.000 0.429 64 F N 6.076 126.062 119.950 0.060 0.000 2.495 64 F HA 0.590 5.115 4.527 -0.004 0.000 0.327 64 F C 0.026 175.762 175.800 -0.106 0.000 1.103 64 F CA -0.637 57.356 58.000 -0.012 0.000 0.949 64 F CB 1.751 40.762 39.000 0.018 0.000 1.142 64 F HN 0.162 nan 8.300 nan 0.000 0.457 65 I N 4.757 125.344 120.570 0.028 0.000 2.382 65 I HA 0.397 4.565 4.170 -0.004 0.000 0.286 65 I C -1.074 174.930 176.117 -0.188 0.000 1.002 65 I CA -0.514 60.720 61.300 -0.109 0.000 1.135 65 I CB 1.275 39.195 38.000 -0.133 0.000 1.288 65 I HN 0.338 nan 8.210 nan 0.000 0.448 66 I N 5.862 126.235 120.570 -0.328 0.000 2.474 66 I HA 0.605 4.773 4.170 -0.004 0.000 0.294 66 I C 0.200 176.008 176.117 -0.515 0.000 1.005 66 I CA -0.071 60.966 61.300 -0.438 0.000 1.113 66 I CB 2.193 39.661 38.000 -0.888 0.000 1.289 66 I HN 0.625 nan 8.210 nan 0.000 0.436 67 T N 1.380 115.776 114.554 -0.263 0.000 2.769 67 T HA 0.464 4.812 4.350 -0.004 0.000 0.306 67 T C -1.300 173.345 174.700 -0.092 0.000 1.400 67 T CA -0.796 61.117 62.100 -0.310 0.000 1.007 67 T CB 0.850 69.655 68.868 -0.104 0.000 1.392 67 T HN 0.320 nan 8.240 nan 0.000 0.500 68 Y N 2.147 122.201 120.300 -0.411 0.000 2.304 68 Y HA 0.519 5.066 4.550 -0.004 0.000 0.328 68 Y C -2.533 173.112 175.900 -0.426 0.000 1.123 68 Y CA -2.031 55.698 58.100 -0.619 0.000 1.218 68 Y CB 1.067 39.279 38.460 -0.413 0.000 1.207 68 Y HN 0.480 nan 8.280 nan 0.000 0.495 69 P HA -0.096 nan 4.420 nan 0.000 0.264 69 P C -0.775 176.335 177.300 -0.317 0.000 1.179 69 P CA 0.914 63.491 63.100 -0.871 0.000 0.763 69 P CB 0.352 31.491 31.700 -0.934 0.000 0.806 70 K N -0.285 119.973 120.400 -0.237 0.000 3.467 70 K HA -0.117 4.200 4.320 -0.004 0.000 0.309 70 K C 0.614 177.153 176.600 -0.102 0.000 1.350 70 K CA 0.885 57.058 56.287 -0.191 0.000 0.934 70 K CB -2.892 29.486 32.500 -0.204 0.000 1.312 70 K HN 0.406 nan 8.250 nan 0.000 0.461 71 S N -0.359 115.332 115.700 -0.014 0.000 2.575 71 S HA 0.315 4.783 4.470 -0.004 0.000 0.215 71 S C 1.196 175.891 174.600 0.157 0.000 0.966 71 S CA 0.529 58.736 58.200 0.011 0.000 0.911 71 S CB 0.805 64.038 63.200 0.054 0.000 0.780 71 S HN 0.762 nan 8.310 nan 0.000 0.514 72 G N 1.216 110.157 108.800 0.234 0.000 2.151 72 G HA2 -0.211 3.746 3.960 -0.004 0.000 0.156 72 G HA3 -0.211 3.746 3.960 -0.004 0.000 0.156 72 G C 0.589 175.719 174.900 0.383 0.000 1.017 72 G CA 0.191 45.571 45.100 0.467 0.000 0.686 72 G HN 0.356 nan 8.290 nan 0.000 0.503 73 T N 0.570 115.309 114.554 0.309 0.000 2.635 73 T HA -0.198 4.150 4.350 -0.004 0.000 0.267 73 T C 2.535 177.399 174.700 0.273 0.000 1.040 73 T CA 2.390 64.653 62.100 0.272 0.000 1.156 73 T CB -0.507 68.617 68.868 0.425 0.000 0.863 73 T HN 0.438 nan 8.240 nan 0.000 0.430 74 T N 0.694 115.473 114.554 0.376 0.000 2.624 74 T HA -0.185 4.163 4.350 -0.004 0.000 0.268 74 T C 1.456 176.349 174.700 0.322 0.000 1.041 74 T CA 1.587 63.891 62.100 0.340 0.000 1.159 74 T CB -0.484 68.651 68.868 0.445 0.000 0.863 74 T HN 0.449 nan 8.240 nan 0.000 0.434 75 W N 1.418 122.818 121.300 0.166 0.000 2.317 75 W HA -0.180 4.479 4.660 -0.003 0.000 0.318 75 W C 2.301 178.842 176.519 0.037 0.000 1.227 75 W CA 1.480 58.888 57.345 0.105 0.000 1.269 75 W CB -1.166 28.362 29.460 0.113 0.000 1.155 75 W HN 0.220 nan 8.180 nan 0.000 0.484 76 M N 0.213 119.941 119.600 0.212 0.000 2.117 76 M HA -0.167 4.311 4.480 -0.004 0.000 0.262 76 M C 2.071 178.375 176.300 0.007 0.000 1.065 76 M CA 1.843 57.147 55.300 0.007 0.000 1.114 76 M CB -1.133 31.442 32.600 -0.043 0.000 1.361 76 M HN 0.006 nan 8.290 nan 0.000 0.408 77 I N -0.466 120.114 120.570 0.016 0.000 2.163 77 I HA -0.292 3.875 4.170 -0.004 0.000 0.243 77 I C 2.296 178.371 176.117 -0.070 0.000 1.085 77 I CA 1.740 63.003 61.300 -0.062 0.000 1.347 77 I CB -0.640 37.301 38.000 -0.099 0.000 1.044 77 I HN 0.348 nan 8.210 nan 0.000 0.408 78 E N 1.405 121.601 120.200 -0.006 0.000 2.106 78 E HA -0.165 4.183 4.350 -0.004 0.000 0.192 78 E C 2.114 178.725 176.600 0.017 0.000 0.984 78 E CA 1.154 57.542 56.400 -0.020 0.000 0.806 78 E CB -0.086 29.646 29.700 0.053 0.000 0.750 78 E HN 0.433 nan 8.360 nan 0.000 0.458 79 I N 0.202 120.805 120.570 0.056 0.000 2.226 79 I HA -0.242 3.926 4.170 -0.004 0.000 0.245 79 I C 2.077 178.202 176.117 0.015 0.000 1.100 79 I CA 1.037 62.359 61.300 0.036 0.000 1.374 79 I CB -0.227 37.759 38.000 -0.023 0.000 1.057 79 I HN 0.177 nan 8.210 nan 0.000 0.413 80 I N -0.223 120.346 120.570 -0.001 0.000 2.546 80 I HA -0.233 3.935 4.170 -0.004 0.000 0.255 80 I C 2.456 178.604 176.117 0.051 0.000 1.163 80 I CA 0.638 61.947 61.300 0.015 0.000 1.457 80 I CB -0.320 37.682 38.000 0.002 0.000 1.092 80 I HN 0.341 nan 8.210 nan 0.000 0.434 81 C N 0.621 119.932 119.300 0.018 0.000 2.450 81 C HA -0.054 4.403 4.460 -0.004 0.000 0.279 81 C C 2.637 177.710 174.990 0.138 0.000 1.335 81 C CA 0.503 59.567 59.018 0.077 0.000 1.749 81 C CB -0.796 26.787 27.740 -0.262 0.000 1.963 81 C HN 0.458 nan 8.230 nan 0.000 0.501 82 L N 0.075 121.334 121.223 0.059 0.000 2.217 82 L HA -0.037 4.300 4.340 -0.004 0.000 0.211 82 L C 2.321 179.232 176.870 0.070 0.000 1.107 82 L CA 1.249 56.127 54.840 0.064 0.000 0.783 82 L CB -0.468 41.626 42.059 0.060 0.000 0.919 82 L HN 0.364 nan 8.230 nan 0.000 0.442 83 I N -0.257 120.350 120.570 0.062 0.000 2.333 83 I HA -0.251 3.917 4.170 -0.004 0.000 0.246 83 I C 2.379 178.523 176.117 0.046 0.000 1.106 83 I CA 1.074 62.403 61.300 0.047 0.000 1.411 83 I CB -0.102 37.919 38.000 0.036 0.000 1.082 83 I HN 0.214 nan 8.210 nan 0.000 0.420 84 L N 0.577 121.841 121.223 0.068 0.000 2.131 84 L HA -0.171 4.166 4.340 -0.004 0.000 0.210 84 L C 1.670 178.550 176.870 0.017 0.000 1.092 84 L CA 1.114 55.981 54.840 0.045 0.000 0.759 84 L CB -0.404 41.706 42.059 0.085 0.000 0.903 84 L HN 0.173 nan 8.230 nan 0.000 0.435 85 K N 0.287 120.721 120.400 0.057 0.000 2.446 85 K HA 0.107 4.425 4.320 -0.004 0.000 0.203 85 K C 0.092 176.704 176.600 0.020 0.000 1.027 85 K CA -0.025 56.277 56.287 0.025 0.000 1.166 85 K CB 0.170 32.717 32.500 0.079 0.000 0.869 85 K HN 0.223 nan 8.250 nan 0.000 0.504 86 E N -0.193 120.020 120.200 0.022 0.000 2.660 86 E HA -0.287 4.061 4.350 -0.004 0.000 0.260 86 E C 0.595 177.213 176.600 0.030 0.000 1.122 86 E CA 0.528 56.940 56.400 0.020 0.000 0.755 86 E CB -1.392 28.312 29.700 0.006 0.000 1.345 86 E HN 0.629 nan 8.360 nan 0.000 0.421 87 G N 0.379 109.204 108.800 0.043 0.000 2.238 87 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.217 87 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.217 87 G C -0.078 174.850 174.900 0.047 0.000 0.996 87 G CA -0.000 45.134 45.100 0.057 0.000 0.632 87 G HN 0.342 nan 8.290 nan 0.000 0.503 88 D N 1.965 122.380 120.400 0.025 0.000 2.346 88 D HA 0.378 5.015 4.640 -0.004 0.000 0.260 88 D C -0.661 175.619 176.300 -0.034 0.000 1.252 88 D CA -1.401 52.601 54.000 0.003 0.000 0.895 88 D CB 1.360 42.162 40.800 0.003 0.000 1.097 88 D HN 0.174 nan 8.370 nan 0.000 0.489 89 P HA -0.081 nan 4.420 nan 0.000 0.231 89 P C 1.407 178.619 177.300 -0.146 0.000 1.158 89 P CA 0.302 63.227 63.100 -0.292 0.000 0.763 89 P CB 0.286 31.597 31.700 -0.649 0.000 0.805 90 S N -1.189 114.478 115.700 -0.054 0.000 2.368 90 S HA -0.223 4.245 4.470 -0.004 0.000 0.226 90 S C 1.609 176.248 174.600 0.064 0.000 1.044 90 S CA 1.474 59.671 58.200 -0.006 0.000 1.062 90 S CB -0.933 62.272 63.200 0.007 0.000 0.931 90 S HN 0.209 nan 8.310 nan 0.000 0.440 91 W N 3.004 124.230 121.300 -0.124 0.000 2.355 91 W HA -0.024 4.634 4.660 -0.003 0.000 0.309 91 W C 2.007 178.435 176.519 -0.152 0.000 1.206 91 W CA 1.421 58.690 57.345 -0.128 0.000 1.284 91 W CB -0.906 28.485 29.460 -0.116 0.000 1.145 91 W HN 0.506 nan 8.180 nan 0.000 0.502 92 I N -0.924 119.532 120.570 -0.191 0.000 2.830 92 I HA -0.073 4.095 4.170 -0.004 0.000 0.263 92 I C 2.113 178.066 176.117 -0.272 0.000 1.230 92 I CA 1.274 62.355 61.300 -0.364 0.000 1.480 92 I CB -0.579 37.246 38.000 -0.292 0.000 1.095 92 I HN -0.097 nan 8.210 nan 0.000 0.455 93 R N 1.388 121.777 120.500 -0.184 0.000 2.127 93 R HA 0.022 4.359 4.340 -0.004 0.000 0.217 93 R C 2.266 178.484 176.300 -0.137 0.000 1.074 93 R CA 1.440 57.450 56.100 -0.150 0.000 0.991 93 R CB -0.072 30.160 30.300 -0.113 0.000 0.895 93 R HN 0.595 nan 8.270 nan 0.000 0.450 94 S N -1.048 114.584 115.700 -0.114 0.000 2.511 94 S HA 0.172 4.640 4.470 -0.004 0.000 0.214 94 S C 0.500 175.022 174.600 -0.130 0.000 0.997 94 S CA -0.480 57.665 58.200 -0.091 0.000 0.908 94 S CB 0.730 63.916 63.200 -0.025 0.000 0.803 94 S HN -0.116 nan 8.310 nan 0.000 0.504 95 V N 4.216 123.998 119.914 -0.220 0.000 2.540 95 V HA 0.489 4.607 4.120 -0.004 0.000 0.302 95 V C -2.603 173.180 176.094 -0.519 0.000 1.035 95 V CA -2.432 59.684 62.300 -0.306 0.000 0.873 95 V CB 1.935 33.623 31.823 -0.224 0.000 0.992 95 V HN 0.111 nan 8.190 nan 0.000 0.428 96 P HA 0.093 nan 4.420 nan 0.000 0.265 96 P C 1.095 177.792 177.300 -1.005 0.000 1.187 96 P CA 0.269 62.733 63.100 -1.060 0.000 0.766 96 P CB 1.314 31.992 31.700 -1.703 0.000 0.820 97 I N 2.774 122.822 120.570 -0.870 0.000 2.248 97 I HA -0.229 3.939 4.170 -0.004 0.000 0.248 97 I C 1.740 177.600 176.117 -0.429 0.000 1.107 97 I CA 1.472 62.419 61.300 -0.588 0.000 1.373 97 I CB -0.266 37.465 38.000 -0.448 0.000 1.055 97 I HN 0.479 nan 8.210 nan 0.000 0.418 98 W N 0.632 121.752 121.300 -0.299 0.000 2.937 98 W HA 0.072 4.730 4.660 -0.003 0.000 0.245 98 W C 1.589 178.027 176.519 -0.135 0.000 1.306 98 W CA 0.219 57.481 57.345 -0.137 0.000 1.470 98 W CB -0.768 28.734 29.460 0.069 0.000 1.132 98 W HN 0.062 nan 8.180 nan 0.000 0.675 99 E N 0.390 120.339 120.200 -0.419 0.000 2.431 99 E HA 0.068 4.416 4.350 -0.004 0.000 0.200 99 E C 2.041 178.531 176.600 -0.184 0.000 0.995 99 E CA 0.023 56.282 56.400 -0.234 0.000 0.915 99 E CB 0.099 29.620 29.700 -0.298 0.000 0.930 99 E HN 0.347 nan 8.360 nan 0.000 0.496 100 R N 0.687 120.990 120.500 -0.329 0.000 2.100 100 R HA 0.131 4.469 4.340 -0.004 0.000 0.220 100 R C 0.894 177.074 176.300 -0.200 0.000 1.091 100 R CA 0.921 56.822 56.100 -0.332 0.000 0.986 100 R CB 0.342 30.081 30.300 -0.936 0.000 0.888 100 R HN -0.112 nan 8.270 nan 0.000 0.444 101 A N 1.821 124.474 122.820 -0.278 0.000 3.258 101 A HA 0.369 4.687 4.320 -0.004 0.000 0.318 101 A C -2.538 174.789 177.584 -0.429 0.000 0.990 101 A CA -1.616 50.240 52.037 -0.302 0.000 0.885 101 A CB 0.353 19.152 19.000 -0.335 0.000 1.090 101 A HN -0.079 nan 8.150 nan 0.000 0.479 102 P HA 0.025 nan 4.420 nan 0.000 0.266 102 P C -0.577 176.518 177.300 -0.342 0.000 1.193 102 P CA 0.337 63.294 63.100 -0.238 0.000 0.770 102 P CB 0.291 31.942 31.700 -0.081 0.000 0.836 103 W N 1.906 123.243 121.300 0.061 0.000 2.238 103 W HA 0.165 4.823 4.660 -0.003 0.000 0.321 103 W C 1.161 177.716 176.519 0.061 0.000 1.293 103 W CA -0.417 56.977 57.345 0.082 0.000 1.204 103 W CB -0.160 29.391 29.460 0.152 0.000 1.167 103 W HN 0.411 nan 8.180 nan 0.000 0.553 104 C N 1.512 120.986 119.300 0.290 0.000 2.457 104 C HA -0.162 4.296 4.460 -0.004 0.000 0.278 104 C C 2.427 177.642 174.990 0.376 0.000 1.309 104 C CA 1.146 60.258 59.018 0.157 0.000 1.735 104 C CB -0.833 27.090 27.740 0.305 0.000 1.992 104 C HN 0.740 nan 8.230 nan 0.000 0.493 105 E N 1.738 122.231 120.200 0.488 0.000 2.447 105 E HA -0.031 4.316 4.350 -0.004 0.000 0.195 105 E C 0.730 177.603 176.600 0.455 0.000 1.028 105 E CA 0.638 57.322 56.400 0.473 0.000 0.876 105 E CB -0.858 29.175 29.700 0.554 0.000 0.885 105 E HN 0.664 nan 8.360 nan 0.000 0.500 106 T N -0.119 114.668 114.554 0.389 0.000 2.795 106 T HA 0.095 4.443 4.350 -0.004 0.000 0.314 106 T C 1.670 176.417 174.700 0.079 0.000 1.069 106 T CA -0.613 61.529 62.100 0.071 0.000 1.071 106 T CB 0.862 69.760 68.868 0.048 0.000 0.988 106 T HN -0.136 nan 8.240 nan 0.000 0.543 107 I N 0.490 121.047 120.570 -0.021 0.000 2.194 107 I HA -0.080 4.088 4.170 -0.004 0.000 0.246 107 I C 1.245 177.399 176.117 0.060 0.000 1.093 107 I CA 1.235 62.548 61.300 0.023 0.000 1.355 107 I CB -0.940 37.053 38.000 -0.012 0.000 1.046 107 I HN 0.467 nan 8.210 nan 0.000 0.413 108 V N 2.168 122.123 119.914 0.069 0.000 2.218 108 V HA 0.419 4.536 4.120 -0.004 0.000 0.261 108 V C 0.708 176.883 176.094 0.134 0.000 1.142 108 V CA -0.518 61.840 62.300 0.097 0.000 0.965 108 V CB 0.130 32.011 31.823 0.097 0.000 1.190 108 V HN 0.297 nan 8.190 nan 0.000 0.478 109 G N 2.231 111.116 108.800 0.141 0.000 2.476 109 G HA2 0.486 4.443 3.960 -0.004 0.000 0.286 109 G HA3 0.486 4.443 3.960 -0.004 0.000 0.286 109 G C 1.013 175.953 174.900 0.068 0.000 1.177 109 G CA 0.095 45.282 45.100 0.145 0.000 0.870 109 G HN 0.725 nan 8.290 nan 0.000 0.528 110 A N 0.518 123.299 122.820 -0.065 0.000 2.070 110 A HA 0.062 4.379 4.320 -0.004 0.000 0.220 110 A C 1.831 179.348 177.584 -0.111 0.000 1.159 110 A CA 1.036 52.984 52.037 -0.148 0.000 0.656 110 A CB -0.397 18.428 19.000 -0.292 0.000 0.800 110 A HN 0.614 nan 8.150 nan 0.000 0.453 111 F N 0.570 120.593 119.950 0.120 0.000 2.367 111 F HA -0.051 4.474 4.527 -0.004 0.000 0.298 111 F C 2.160 178.006 175.800 0.077 0.000 1.094 111 F CA 0.831 58.891 58.000 0.099 0.000 1.409 111 F CB 0.115 39.178 39.000 0.103 0.000 1.064 111 F HN 0.276 nan 8.300 nan 0.000 0.528 112 S N 0.989 116.828 115.700 0.231 0.000 2.815 112 S HA 0.441 4.909 4.470 -0.004 0.000 0.254 112 S C -0.316 174.349 174.600 0.109 0.000 1.197 112 S CA -0.224 58.069 58.200 0.154 0.000 1.216 112 S CB -1.100 62.181 63.200 0.134 0.000 0.871 112 S HN 0.191 nan 8.310 nan 0.000 0.473 113 L N -0.304 120.982 121.223 0.105 0.000 2.505 113 L HA 0.417 4.755 4.340 -0.004 0.000 0.259 113 L C -2.078 174.832 176.870 0.066 0.000 0.952 113 L CA -1.774 53.109 54.840 0.072 0.000 0.840 113 L CB 1.849 43.942 42.059 0.056 0.000 1.358 113 L HN -0.050 nan 8.230 nan 0.000 0.409 114 P HA 0.014 nan 4.420 nan 0.000 0.220 114 P C 0.534 177.850 177.300 0.025 0.000 1.152 114 P CA 1.143 64.266 63.100 0.038 0.000 0.812 114 P CB -0.128 31.589 31.700 0.029 0.000 0.792 119 P HA 0.395 nan 4.420 nan 0.000 0.275 119 P C -0.797 176.455 177.300 -0.079 0.000 1.276 119 P CA -0.258 62.798 63.100 -0.074 0.000 0.782 119 P CB 0.216 31.873 31.700 -0.072 0.000 0.851 120 R N 2.329 122.778 120.500 -0.084 0.000 2.401 120 R HA 0.320 4.658 4.340 -0.004 0.000 0.299 120 R C -0.295 175.912 176.300 -0.154 0.000 1.064 120 R CA -0.703 55.335 56.100 -0.104 0.000 1.000 120 R CB 0.380 30.615 30.300 -0.109 0.000 0.973 120 R HN 0.369 nan 8.270 nan 0.000 0.438 121 L N 4.713 125.870 121.223 -0.111 0.000 2.287 121 L HA 0.443 4.780 4.340 -0.004 0.000 0.287 121 L C -0.929 175.827 176.870 -0.190 0.000 1.022 121 L CA 0.047 54.809 54.840 -0.129 0.000 0.814 121 L CB 1.266 43.315 42.059 -0.017 0.000 1.217 121 L HN 0.604 nan 8.230 nan 0.000 0.420 122 M N 2.643 122.090 119.600 -0.256 0.000 2.658 122 M HA 0.597 5.074 4.480 -0.004 0.000 0.295 122 M C -0.451 175.753 176.300 -0.160 0.000 1.248 122 M CA -0.494 54.674 55.300 -0.220 0.000 0.843 122 M CB 2.491 34.972 32.600 -0.198 0.000 1.749 122 M HN 0.463 nan 8.290 nan 0.000 0.464 123 S N 0.134 115.674 115.700 -0.267 0.000 2.568 123 S HA 0.815 5.283 4.470 -0.004 0.000 0.293 123 S C -1.284 173.302 174.600 -0.025 0.000 1.089 123 S CA -0.713 57.255 58.200 -0.386 0.000 0.945 123 S CB 2.127 64.584 63.200 -1.240 0.000 1.077 123 S HN 0.645 nan 8.310 nan 0.000 0.485 124 S N -0.059 115.689 115.700 0.080 0.000 2.547 124 S HA 0.483 4.951 4.470 -0.004 0.000 0.270 124 S C -1.233 173.405 174.600 0.062 0.000 1.150 124 S CA -0.523 57.841 58.200 0.273 0.000 0.850 124 S CB 0.842 64.263 63.200 0.368 0.000 1.118 124 S HN 0.794 nan 8.310 nan 0.000 0.461 125 H N 2.281 121.429 119.070 0.130 0.000 2.893 125 H HA 0.391 4.945 4.556 -0.004 0.000 0.270 125 H C -0.042 175.290 175.328 0.007 0.000 1.095 125 H CA -0.039 55.822 56.048 -0.312 0.000 1.186 125 H CB 0.198 29.115 29.762 -1.408 0.000 1.562 125 H HN 0.362 nan 8.280 nan 0.000 0.536 126 L N 4.228 125.731 121.223 0.468 0.000 2.490 126 L HA 0.077 4.414 4.340 -0.004 0.000 0.274 126 L C -1.849 175.406 176.870 0.641 0.000 1.201 126 L CA -1.373 53.868 54.840 0.669 0.000 0.869 126 L CB 0.252 42.741 42.059 0.716 0.000 1.123 126 L HN -0.056 nan 8.230 nan 0.000 0.484 127 P HA 0.049 nan 4.420 nan 0.000 0.279 127 P C 1.045 178.390 177.300 0.075 0.000 1.239 127 P CA -0.299 62.880 63.100 0.132 0.000 0.789 127 P CB 1.323 33.105 31.700 0.136 0.000 0.933 128 I N 1.923 122.206 120.570 -0.479 0.000 2.227 128 I HA -0.334 3.834 4.170 -0.004 0.000 0.250 128 I C 2.025 178.085 176.117 -0.094 0.000 1.087 128 I CA 1.759 62.653 61.300 -0.678 0.000 1.352 128 I CB -0.078 37.237 38.000 -1.142 0.000 1.043 128 I HN 0.438 nan 8.210 nan 0.000 0.425 129 Q N 0.365 120.135 119.800 -0.050 0.000 2.466 129 Q HA -0.066 4.272 4.340 -0.004 0.000 0.210 129 Q C 1.363 177.457 176.000 0.156 0.000 0.961 129 Q CA 1.190 57.016 55.803 0.038 0.000 0.953 129 Q CB 0.103 28.836 28.738 -0.008 0.000 1.011 129 Q HN 0.674 nan 8.270 nan 0.000 0.516 130 I N -1.075 119.648 120.570 0.255 0.000 4.774 130 I HA 0.158 4.326 4.170 -0.004 0.000 0.330 130 I C 0.321 176.662 176.117 0.373 0.000 1.287 130 I CA -0.474 61.031 61.300 0.341 0.000 1.311 130 I CB 0.438 38.706 38.000 0.446 0.000 1.315 130 I HN -0.012 nan 8.210 nan 0.000 0.459 131 F N 3.177 123.272 119.950 0.241 0.000 2.586 131 F HA -0.001 4.523 4.527 -0.004 0.000 0.344 131 F C 1.064 176.929 175.800 0.108 0.000 1.188 131 F CA 0.286 58.414 58.000 0.214 0.000 1.359 131 F CB 0.406 39.562 39.000 0.261 0.000 1.129 131 F HN -0.133 nan 8.300 nan 0.000 0.609 132 T N 6.816 120.734 114.554 -1.060 0.000 2.500 132 T HA -0.108 4.240 4.350 -0.004 0.000 0.241 132 T C 1.348 175.738 174.700 -0.517 0.000 1.075 132 T CA 0.507 62.132 62.100 -0.792 0.000 1.323 132 T CB -0.368 67.918 68.868 -0.970 0.000 1.061 132 T HN 0.592 nan 8.240 nan 0.000 0.498 133 K N 2.689 122.988 120.400 -0.168 0.000 2.113 133 K HA -0.165 4.153 4.320 -0.004 0.000 0.208 133 K C 2.549 179.145 176.600 -0.007 0.000 1.047 133 K CA 1.371 57.690 56.287 0.053 0.000 0.928 133 K CB -0.214 32.382 32.500 0.160 0.000 0.716 133 K HN 0.645 nan 8.250 nan 0.000 0.446 134 A N 1.005 123.782 122.820 -0.072 0.000 2.131 134 A HA -0.178 4.140 4.320 -0.004 0.000 0.220 134 A C 1.881 179.438 177.584 -0.045 0.000 1.158 134 A CA 1.023 53.038 52.037 -0.037 0.000 0.665 134 A CB -0.735 18.236 19.000 -0.049 0.000 0.795 134 A HN 0.445 nan 8.150 nan 0.000 0.460 135 F N 0.083 119.873 119.950 -0.268 0.000 2.134 135 F HA -0.147 4.378 4.527 -0.003 0.000 0.299 135 F C 1.707 177.443 175.800 -0.106 0.000 1.097 135 F CA 1.436 59.316 58.000 -0.201 0.000 1.264 135 F CB -0.601 38.215 39.000 -0.307 0.000 1.001 135 F HN 0.232 nan 8.300 nan 0.000 0.479 136 F N 0.710 120.450 119.950 -0.349 0.000 2.202 136 F HA -0.200 4.324 4.527 -0.004 0.000 0.301 136 F C 2.486 178.094 175.800 -0.320 0.000 1.082 136 F CA 1.176 58.922 58.000 -0.423 0.000 1.313 136 F CB -0.831 38.097 39.000 -0.120 0.000 1.024 136 F HN 0.177 nan 8.300 nan 0.000 0.495 137 S N -1.249 114.419 115.700 -0.053 0.000 2.582 137 S HA 0.201 4.669 4.470 -0.004 0.000 0.234 137 S C 0.457 175.027 174.600 -0.051 0.000 0.961 137 S CA -0.160 58.021 58.200 -0.032 0.000 0.953 137 S CB -0.537 62.669 63.200 0.011 0.000 0.800 137 S HN 0.214 nan 8.310 nan 0.000 0.471 138 S N 1.089 116.721 115.700 -0.114 0.000 2.768 138 S HA 0.554 5.022 4.470 -0.004 0.000 0.300 138 S C 0.207 174.810 174.600 0.005 0.000 1.122 138 S CA -0.855 57.333 58.200 -0.021 0.000 0.995 138 S CB 1.306 64.543 63.200 0.062 0.000 1.195 138 S HN 0.242 nan 8.310 nan 0.000 0.547 139 K N 0.103 120.554 120.400 0.085 0.000 2.358 139 K HA 0.412 4.730 4.320 -0.004 0.000 0.200 139 K C 0.562 177.278 176.600 0.193 0.000 1.030 139 K CA 0.071 56.424 56.287 0.111 0.000 1.097 139 K CB 0.430 32.977 32.500 0.078 0.000 0.862 139 K HN 0.696 nan 8.250 nan 0.000 0.534 140 A N 2.093 125.088 122.820 0.292 0.000 2.555 140 A HA 0.006 4.324 4.320 -0.004 0.000 0.233 140 A C -0.165 177.735 177.584 0.525 0.000 1.060 140 A CA 0.467 52.755 52.037 0.419 0.000 0.759 140 A CB 0.161 19.560 19.000 0.666 0.000 0.995 140 A HN 0.165 nan 8.150 nan 0.000 0.506 141 K N 0.336 120.977 120.400 0.401 0.000 2.098 141 K HA 0.623 4.941 4.320 -0.004 0.000 0.258 141 K C -1.209 175.708 176.600 0.530 0.000 0.973 141 K CA -0.533 56.008 56.287 0.423 0.000 0.898 141 K CB 1.849 34.423 32.500 0.124 0.000 1.057 141 K HN 0.377 nan 8.250 nan 0.000 0.447 142 V N 3.564 123.824 119.914 0.577 0.000 2.686 142 V HA 0.350 4.468 4.120 -0.004 0.000 0.306 142 V C -1.104 175.061 176.094 0.118 0.000 1.065 142 V CA -0.863 61.637 62.300 0.333 0.000 0.894 142 V CB 1.747 33.722 31.823 0.253 0.000 1.004 142 V HN 0.556 nan 8.190 nan 0.000 0.424 143 I N 5.202 125.751 120.570 -0.035 0.000 2.355 143 I HA 0.400 4.567 4.170 -0.004 0.000 0.288 143 I C -0.785 175.170 176.117 -0.270 0.000 0.999 143 I CA -0.370 60.781 61.300 -0.249 0.000 1.163 143 I CB 1.280 39.181 38.000 -0.165 0.000 1.316 143 I HN 0.599 nan 8.210 nan 0.000 0.454 144 Y N 7.326 127.355 120.300 -0.452 0.000 2.330 144 Y HA 0.667 5.215 4.550 -0.004 0.000 0.336 144 Y C -0.451 175.299 175.900 -0.250 0.000 1.036 144 Y CA -0.756 57.175 58.100 -0.282 0.000 1.125 144 Y CB 1.366 39.832 38.460 0.010 0.000 1.194 144 Y HN 0.554 nan 8.280 nan 0.000 0.469 145 M N 5.790 125.010 119.600 -0.634 0.000 2.243 145 M HA 0.607 5.085 4.480 -0.004 0.000 0.324 145 M C -0.709 175.401 176.300 -0.317 0.000 1.031 145 M CA -0.492 54.563 55.300 -0.408 0.000 0.949 145 M CB 1.139 33.589 32.600 -0.250 0.000 1.615 145 M HN 0.883 nan 8.290 nan 0.000 0.430 146 G N 3.818 112.593 108.800 -0.042 0.000 2.432 146 G HA2 0.714 4.671 3.960 -0.004 0.000 0.331 146 G HA3 0.714 4.671 3.960 -0.004 0.000 0.331 146 G C -1.668 173.398 174.900 0.277 0.000 1.170 146 G CA -0.673 44.603 45.100 0.292 0.000 0.943 146 G HN 0.784 nan 8.290 nan 0.000 0.483 147 R N 0.351 120.888 120.500 0.062 0.000 2.836 147 R HA 0.287 4.625 4.340 -0.004 0.000 0.269 147 R C -0.646 175.075 176.300 -0.965 0.000 1.010 147 R CA -0.920 55.054 56.100 -0.210 0.000 0.930 147 R CB 1.467 31.645 30.300 -0.203 0.000 1.218 147 R HN 0.550 nan 8.270 nan 0.000 0.473 148 N N 3.124 121.189 118.700 -1.059 0.000 2.411 148 N HA -0.019 4.718 4.740 -0.004 0.000 0.265 148 N C -1.678 173.090 175.510 -1.236 0.000 1.266 148 N CA -1.078 51.073 53.050 -1.497 0.000 0.889 148 N CB 1.103 39.129 38.487 -0.768 0.000 1.069 148 N HN 0.389 nan 8.380 nan 0.000 0.476 149 P HA -0.166 nan 4.420 nan 0.000 0.218 149 P C 0.834 177.498 177.300 -1.059 0.000 1.148 149 P CA 1.348 63.577 63.100 -1.452 0.000 0.822 149 P CB 0.370 30.974 31.700 -1.827 0.000 0.784 150 R N -0.062 119.718 120.500 -1.201 0.000 2.073 150 R HA -0.110 4.227 4.340 -0.004 0.000 0.234 150 R C 2.164 178.090 176.300 -0.624 0.000 1.134 150 R CA 1.639 57.006 56.100 -1.223 0.000 0.952 150 R CB -0.806 28.284 30.300 -2.016 0.000 0.850 150 R HN 0.181 nan 8.270 nan 0.000 0.433 151 D N 0.143 120.203 120.400 -0.567 0.000 2.178 151 D HA -0.101 4.537 4.640 -0.004 0.000 0.201 151 D C 1.939 178.044 176.300 -0.325 0.000 0.980 151 D CA 0.939 54.761 54.000 -0.297 0.000 0.842 151 D CB -0.056 40.574 40.800 -0.284 0.000 0.948 151 D HN 0.016 nan 8.370 nan 0.000 0.472 152 V N 0.676 120.325 119.914 -0.441 0.000 2.407 152 V HA -0.196 3.922 4.120 -0.004 0.000 0.248 152 V C 2.660 178.580 176.094 -0.289 0.000 1.055 152 V CA 0.892 62.997 62.300 -0.325 0.000 1.049 152 V CB -0.332 31.316 31.823 -0.293 0.000 0.662 152 V HN 0.054 nan 8.190 nan 0.000 0.455 153 V N -0.026 119.594 119.914 -0.490 0.000 2.287 153 V HA -0.244 3.874 4.120 -0.004 0.000 0.248 153 V C 2.409 178.464 176.094 -0.065 0.000 1.053 153 V CA 2.182 64.221 62.300 -0.435 0.000 1.027 153 V CB -0.458 31.044 31.823 -0.535 0.000 0.646 153 V HN 0.435 nan 8.190 nan 0.000 0.447 154 V N -0.675 119.184 119.914 -0.092 0.000 2.295 154 V HA -0.252 3.866 4.120 -0.004 0.000 0.246 154 V C 2.608 178.647 176.094 -0.093 0.000 1.049 154 V CA 2.309 64.530 62.300 -0.132 0.000 1.024 154 V CB -0.942 30.815 31.823 -0.109 0.000 0.648 154 V HN 0.590 nan 8.190 nan 0.000 0.447 155 S N -0.048 115.600 115.700 -0.086 0.000 2.370 155 S HA -0.198 4.270 4.470 -0.004 0.000 0.226 155 S C 1.930 176.494 174.600 -0.060 0.000 1.033 155 S CA 1.952 60.102 58.200 -0.082 0.000 1.011 155 S CB -0.374 62.725 63.200 -0.167 0.000 0.852 155 S HN 0.422 nan 8.310 nan 0.000 0.457 156 L N 0.556 121.765 121.223 -0.023 0.000 2.093 156 L HA 0.064 4.402 4.340 -0.004 0.000 0.208 156 L C 1.949 178.777 176.870 -0.070 0.000 1.085 156 L CA 1.882 56.768 54.840 0.076 0.000 0.755 156 L CB -1.082 41.153 42.059 0.292 0.000 0.904 156 L HN 0.547 nan 8.230 nan 0.000 0.435 157 Y N -0.620 119.440 120.300 -0.399 0.000 2.089 157 Y HA -0.311 4.236 4.550 -0.005 0.000 0.282 157 Y C 2.733 178.285 175.900 -0.581 0.000 1.139 157 Y CA 2.245 59.810 58.100 -0.892 0.000 1.123 157 Y CB -0.317 37.629 38.460 -0.855 0.000 0.980 157 Y HN 0.316 nan 8.280 nan 0.000 0.493 158 H N -1.525 117.382 119.070 -0.272 0.000 2.321 158 H HA -0.208 4.345 4.556 -0.005 0.000 0.300 158 H C 2.078 177.250 175.328 -0.261 0.000 1.087 158 H CA 1.921 57.800 56.048 -0.282 0.000 1.319 158 H CB -1.124 28.562 29.762 -0.127 0.000 1.379 158 H HN 0.541 nan 8.280 nan 0.000 0.501 159 Y N 2.023 122.208 120.300 -0.191 0.000 2.207 159 Y HA -0.230 4.319 4.550 -0.002 0.000 0.287 159 Y C 2.535 178.294 175.900 -0.234 0.000 1.156 159 Y CA 1.412 59.372 58.100 -0.233 0.000 1.182 159 Y CB -0.207 38.081 38.460 -0.287 0.000 0.979 159 Y HN 0.009 nan 8.280 nan 0.000 0.521 160 S N 0.093 115.619 115.700 -0.289 0.000 2.419 160 S HA -0.176 4.291 4.470 -0.004 0.000 0.233 160 S C 1.767 176.138 174.600 -0.382 0.000 1.016 160 S CA 1.464 59.459 58.200 -0.343 0.000 0.974 160 S CB -0.212 62.805 63.200 -0.305 0.000 0.786 160 S HN 0.500 nan 8.310 nan 0.000 0.492 161 K N 1.164 121.326 120.400 -0.396 0.000 2.103 161 K HA 0.051 4.369 4.320 -0.004 0.000 0.204 161 K C 1.937 178.371 176.600 -0.276 0.000 1.052 161 K CA 1.254 57.349 56.287 -0.321 0.000 0.945 161 K CB -0.229 32.091 32.500 -0.300 0.000 0.722 161 K HN 0.565 nan 8.250 nan 0.000 0.443 162 I N -2.841 117.539 120.570 -0.318 0.000 3.968 162 I HA 0.240 4.408 4.170 -0.004 0.000 0.328 162 I C 0.427 176.311 176.117 -0.389 0.000 1.290 162 I CA -0.466 60.655 61.300 -0.298 0.000 1.163 162 I CB 0.318 38.176 38.000 -0.236 0.000 1.024 162 I HN -0.217 nan 8.210 nan 0.000 0.413 163 A N 1.728 124.211 122.820 -0.562 0.000 2.320 163 A HA 0.586 4.904 4.320 -0.004 0.000 0.287 163 A C 1.357 178.748 177.584 -0.322 0.000 1.181 163 A CA 0.149 51.836 52.037 -0.584 0.000 0.831 163 A CB 0.656 19.062 19.000 -0.989 0.000 1.102 163 A HN 0.438 nan 8.150 nan 0.000 0.513 164 G N 1.191 109.856 108.800 -0.225 0.000 2.421 164 G HA2 -0.159 3.799 3.960 -0.004 0.000 0.217 164 G HA3 -0.159 3.799 3.960 -0.004 0.000 0.217 164 G C 1.330 176.161 174.900 -0.115 0.000 1.143 164 G CA 0.915 45.923 45.100 -0.152 0.000 0.784 164 G HN 0.835 nan 8.290 nan 0.000 0.541 165 Q N 0.158 119.905 119.800 -0.088 0.000 2.378 165 Q HA 0.110 4.448 4.340 -0.004 0.000 0.205 165 Q C 0.723 176.691 176.000 -0.053 0.000 0.954 165 Q CA 0.303 56.088 55.803 -0.030 0.000 0.901 165 Q CB -0.280 28.487 28.738 0.048 0.000 0.981 165 Q HN 0.372 nan 8.270 nan 0.000 0.483 166 L N 1.844 123.008 121.223 -0.097 0.000 2.309 166 L HA 0.483 4.821 4.340 -0.004 0.000 0.282 166 L C 0.474 177.245 176.870 -0.166 0.000 1.036 166 L CA -0.450 54.320 54.840 -0.116 0.000 0.806 166 L CB 1.365 43.386 42.059 -0.063 0.000 1.220 166 L HN 0.019 nan 8.230 nan 0.000 0.429 167 K N 1.439 121.721 120.400 -0.196 0.000 2.138 167 K HA 0.116 4.434 4.320 -0.004 0.000 0.251 167 K C -0.326 176.193 176.600 -0.136 0.000 1.015 167 K CA -0.501 55.689 56.287 -0.162 0.000 0.917 167 K CB 0.346 32.742 32.500 -0.173 0.000 1.021 167 K HN 0.746 nan 8.250 nan 0.000 0.485 168 D N 0.942 121.263 120.400 -0.131 0.000 2.506 168 D HA 0.056 4.694 4.640 -0.004 0.000 0.234 168 D C -1.313 174.910 176.300 -0.128 0.000 1.143 168 D CA -0.704 53.202 54.000 -0.157 0.000 0.871 168 D CB 0.986 41.712 40.800 -0.122 0.000 1.190 168 D HN 0.358 nan 8.370 nan 0.000 0.459 169 P HA 0.095 nan 4.420 nan 0.000 0.217 169 P C 0.406 177.743 177.300 0.062 0.000 1.150 169 P CA 1.115 64.091 63.100 -0.207 0.000 0.832 169 P CB -0.058 31.189 31.700 -0.755 0.000 0.787 170 G N -1.285 107.520 108.800 0.008 0.000 2.545 170 G HA2 -0.129 3.829 3.960 -0.004 0.000 0.216 170 G HA3 -0.129 3.829 3.960 -0.004 0.000 0.216 170 G C -0.182 174.801 174.900 0.139 0.000 1.314 170 G CA -0.284 44.861 45.100 0.074 0.000 0.906 170 G HN 0.455 nan 8.290 nan 0.000 0.563 171 T N -0.441 114.188 114.554 0.125 0.000 2.900 171 T HA 0.511 4.859 4.350 -0.004 0.000 0.307 171 T C -0.954 173.827 174.700 0.135 0.000 1.065 171 T CA -0.128 62.039 62.100 0.112 0.000 1.105 171 T CB 1.471 70.373 68.868 0.056 0.000 0.979 171 T HN 0.352 nan 8.240 nan 0.000 0.544 172 P HA -0.102 nan 4.420 nan 0.000 0.216 172 P C 1.119 178.383 177.300 -0.060 0.000 1.153 172 P CA 1.224 64.204 63.100 -0.199 0.000 0.858 172 P CB -0.017 31.455 31.700 -0.379 0.000 0.789 173 D N -1.524 118.850 120.400 -0.043 0.000 2.144 173 D HA -0.205 4.432 4.640 -0.004 0.000 0.199 173 D C 2.063 178.382 176.300 0.032 0.000 0.984 173 D CA 0.981 54.967 54.000 -0.024 0.000 0.834 173 D CB -0.236 40.555 40.800 -0.015 0.000 0.955 173 D HN -0.060 nan 8.370 nan 0.000 0.465 174 Q N -0.617 119.229 119.800 0.077 0.000 2.123 174 Q HA -0.072 4.266 4.340 -0.004 0.000 0.199 174 Q C 1.780 177.869 176.000 0.147 0.000 0.966 174 Q CA 1.142 57.004 55.803 0.098 0.000 0.845 174 Q CB -0.689 28.110 28.738 0.103 0.000 0.907 174 Q HN 0.489 nan 8.270 nan 0.000 0.439 175 F N -0.237 119.745 119.950 0.053 0.000 2.134 175 F HA -0.209 4.317 4.527 -0.002 0.000 0.299 175 F C 1.693 177.546 175.800 0.089 0.000 1.097 175 F CA 1.128 59.183 58.000 0.092 0.000 1.264 175 F CB -0.179 38.907 39.000 0.143 0.000 1.001 175 F HN 0.287 nan 8.300 nan 0.000 0.479 176 L N 1.175 122.389 121.223 -0.015 0.000 2.079 176 L HA -0.186 4.152 4.340 -0.004 0.000 0.210 176 L C 2.387 179.264 176.870 0.011 0.000 1.081 176 L CA 1.740 56.527 54.840 -0.088 0.000 0.752 176 L CB -0.813 41.175 42.059 -0.117 0.000 0.896 176 L HN 0.074 nan 8.230 nan 0.000 0.433 177 R N -0.607 119.906 120.500 0.021 0.000 2.075 177 R HA -0.134 4.204 4.340 -0.004 0.000 0.232 177 R C 1.906 178.221 176.300 0.024 0.000 1.126 177 R CA 1.399 57.524 56.100 0.041 0.000 0.963 177 R CB -0.549 29.774 30.300 0.039 0.000 0.858 177 R HN 0.409 nan 8.270 nan 0.000 0.435 178 D N 0.461 120.856 120.400 -0.009 0.000 2.104 178 D HA -0.184 4.454 4.640 -0.004 0.000 0.194 178 D C 1.552 177.816 176.300 -0.059 0.000 0.994 178 D CA 1.085 55.070 54.000 -0.026 0.000 0.830 178 D CB -0.342 40.451 40.800 -0.012 0.000 0.959 178 D HN 0.073 nan 8.370 nan 0.000 0.452 179 F N 0.984 120.754 119.950 -0.301 0.000 2.161 179 F HA -0.120 4.404 4.527 -0.004 0.000 0.300 179 F C 2.072 177.846 175.800 -0.044 0.000 1.089 179 F CA 1.086 58.942 58.000 -0.240 0.000 1.282 179 F CB -0.078 38.693 39.000 -0.381 0.000 1.010 179 F HN -0.084 nan 8.300 nan 0.000 0.485 180 L N 0.145 121.455 121.223 0.144 0.000 2.217 180 L HA -0.106 4.232 4.340 -0.004 0.000 0.211 180 L C 2.583 179.478 176.870 0.042 0.000 1.107 180 L CA 1.344 56.273 54.840 0.148 0.000 0.783 180 L CB -0.907 41.254 42.059 0.170 0.000 0.919 180 L HN 0.147 nan 8.230 nan 0.000 0.442 181 K N 0.025 120.422 120.400 -0.005 0.000 2.426 181 K HA 0.285 4.602 4.320 -0.004 0.000 0.193 181 K C 1.434 178.001 176.600 -0.054 0.000 1.028 181 K CA 0.655 56.929 56.287 -0.021 0.000 1.047 181 K CB -0.418 32.075 32.500 -0.012 0.000 0.821 181 K HN 0.449 nan 8.250 nan 0.000 0.513 182 G N 0.962 109.694 108.800 -0.113 0.000 2.143 182 G HA2 -0.193 3.764 3.960 -0.004 0.000 0.248 182 G HA3 -0.193 3.764 3.960 -0.004 0.000 0.248 182 G C 0.080 174.897 174.900 -0.137 0.000 0.991 182 G CA 0.227 45.242 45.100 -0.141 0.000 0.689 182 G HN 0.449 nan 8.290 nan 0.000 0.522 183 E N 0.213 120.348 120.200 -0.109 0.000 2.594 183 E HA 0.400 4.748 4.350 -0.004 0.000 0.300 183 E C 0.775 177.314 176.600 -0.102 0.000 1.568 183 E CA 0.689 57.036 56.400 -0.088 0.000 1.811 183 E CB -0.071 29.623 29.700 -0.010 0.000 1.458 183 E HN 1.197 nan 8.360 nan 0.000 0.470 184 V N -2.451 117.321 119.914 -0.237 0.000 3.232 184 V HA 0.328 4.446 4.120 -0.004 0.000 0.303 184 V C -0.304 175.452 176.094 -0.563 0.000 1.311 184 V CA -1.745 60.398 62.300 -0.261 0.000 1.061 184 V CB 1.570 33.405 31.823 0.021 0.000 1.085 184 V HN 0.261 nan 8.190 nan 0.000 0.447 185 Q N 0.866 120.318 119.800 -0.580 0.000 2.398 185 Q HA 0.167 4.504 4.340 -0.004 0.000 0.329 185 Q C -0.365 175.319 176.000 -0.527 0.000 1.079 185 Q CA 0.746 56.139 55.803 -0.683 0.000 1.041 185 Q CB -0.471 28.122 28.738 -0.242 0.000 1.084 185 Q HN 1.178 nan 8.270 nan 0.000 0.386 186 F N 0.872 120.357 119.950 -0.774 0.000 2.840 186 F HA -0.270 4.254 4.527 -0.004 0.000 0.310 186 F C 1.131 176.774 175.800 -0.260 0.000 0.688 186 F CA 1.441 59.076 58.000 -0.609 0.000 1.286 186 F CB -1.995 36.709 39.000 -0.493 0.000 1.612 186 F HN 1.338 nan 8.300 nan 0.000 0.335 187 G N -0.039 108.651 108.800 -0.184 0.000 2.598 187 G HA2 -0.124 3.834 3.960 -0.004 0.000 0.244 187 G HA3 -0.124 3.834 3.960 -0.004 0.000 0.244 187 G C 0.010 174.954 174.900 0.073 0.000 1.302 187 G CA -0.110 44.955 45.100 -0.058 0.000 0.903 187 G HN 1.294 nan 8.290 nan 0.000 0.575 188 S N -0.412 115.306 115.700 0.030 0.000 2.525 188 S HA 0.212 4.679 4.470 -0.004 0.000 0.285 188 S C 1.025 175.579 174.600 -0.077 0.000 1.283 188 S CA 1.020 59.201 58.200 -0.033 0.000 1.072 188 S CB 0.222 63.443 63.200 0.035 0.000 0.867 188 S HN 1.187 nan 8.310 nan 0.000 0.492 189 W N 6.042 126.911 121.300 -0.718 0.000 2.388 189 W HA -0.063 4.595 4.660 -0.003 0.000 0.294 189 W C 1.059 177.269 176.519 -0.515 0.000 1.212 189 W CA 1.065 57.745 57.345 -1.107 0.000 1.271 189 W CB -0.398 28.228 29.460 -1.389 0.000 1.126 189 W HN 0.875 nan 8.180 nan 0.000 0.535 190 F N 1.061 120.983 119.950 -0.046 0.000 2.102 190 F HA -0.226 4.299 4.527 -0.004 0.000 0.298 190 F C 2.318 177.992 175.800 -0.210 0.000 1.105 190 F CA 1.772 59.693 58.000 -0.132 0.000 1.239 190 F CB -0.952 38.033 39.000 -0.024 0.000 0.991 190 F HN -0.217 nan 8.300 nan 0.000 0.474 191 D N -1.136 119.306 120.400 0.070 0.000 2.117 191 D HA -0.199 4.439 4.640 -0.004 0.000 0.197 191 D C 2.172 178.467 176.300 -0.008 0.000 0.987 191 D CA 1.257 55.267 54.000 0.018 0.000 0.829 191 D CB -0.717 40.103 40.800 0.035 0.000 0.961 191 D HN 0.295 nan 8.370 nan 0.000 0.460 192 H N 0.662 119.687 119.070 -0.074 0.000 2.251 192 H HA -0.097 4.457 4.556 -0.003 0.000 0.294 192 H C 2.375 177.709 175.328 0.009 0.000 1.078 192 H CA 1.256 57.334 56.048 0.050 0.000 1.246 192 H CB -0.486 29.354 29.762 0.130 0.000 1.358 192 H HN 0.152 nan 8.280 nan 0.000 0.488 193 I N 0.649 121.155 120.570 -0.107 0.000 2.315 193 I HA -0.222 3.945 4.170 -0.004 0.000 0.248 193 I C 2.364 178.383 176.117 -0.163 0.000 1.117 193 I CA 1.104 62.303 61.300 -0.168 0.000 1.404 193 I CB -0.116 37.580 38.000 -0.506 0.000 1.071 193 I HN 0.192 nan 8.210 nan 0.000 0.419 194 K N 0.332 120.644 120.400 -0.148 0.000 2.057 194 K HA -0.117 4.201 4.320 -0.004 0.000 0.207 194 K C 2.022 178.544 176.600 -0.130 0.000 1.049 194 K CA 1.396 57.626 56.287 -0.096 0.000 0.931 194 K CB -0.479 31.983 32.500 -0.062 0.000 0.714 194 K HN 0.501 nan 8.250 nan 0.000 0.440 195 G N 0.424 109.132 108.800 -0.155 0.000 2.433 195 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.216 195 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.216 195 G C 1.114 175.826 174.900 -0.313 0.000 1.186 195 G CA 0.501 45.459 45.100 -0.237 0.000 0.779 195 G HN 0.352 nan 8.290 nan 0.000 0.543 196 W N 0.549 121.655 121.300 -0.324 0.000 2.425 196 W HA 0.180 4.838 4.660 -0.004 0.000 0.277 196 W C 2.370 178.633 176.519 -0.426 0.000 1.231 196 W CA 0.002 57.100 57.345 -0.411 0.000 1.248 196 W CB -0.075 28.931 29.460 -0.757 0.000 1.117 196 W HN 0.071 nan 8.180 nan 0.000 0.568 197 L N 0.187 121.317 121.223 -0.155 0.000 2.551 197 L HA -0.092 4.245 4.340 -0.004 0.000 0.228 197 L C 2.119 178.870 176.870 -0.197 0.000 1.153 197 L CA 0.765 55.509 54.840 -0.161 0.000 0.851 197 L CB -0.466 41.494 42.059 -0.165 0.000 0.959 197 L HN -0.035 nan 8.230 nan 0.000 0.451 198 R N -0.580 119.789 120.500 -0.219 0.000 2.285 198 R HA -0.078 4.260 4.340 -0.004 0.000 0.213 198 R C 1.661 177.815 176.300 -0.242 0.000 1.068 198 R CA 0.748 56.723 56.100 -0.209 0.000 1.004 198 R CB -0.045 30.125 30.300 -0.218 0.000 0.873 198 R HN 0.328 nan 8.270 nan 0.000 0.467 199 M N 0.366 119.720 119.600 -0.411 0.000 2.541 199 M HA 0.045 4.523 4.480 -0.004 0.000 0.252 199 M C 0.516 176.540 176.300 -0.461 0.000 1.125 199 M CA 0.294 55.271 55.300 -0.537 0.000 1.091 199 M CB -0.302 31.706 32.600 -0.986 0.000 1.420 199 M HN -0.132 nan 8.290 nan 0.000 0.486 200 K N 0.944 121.184 120.400 -0.266 0.000 2.491 200 K HA 0.160 4.478 4.320 -0.004 0.000 0.279 200 K C 1.086 177.753 176.600 0.111 0.000 1.026 200 K CA 1.197 57.561 56.287 0.127 0.000 1.070 200 K CB 0.188 32.748 32.500 0.100 0.000 0.887 200 K HN 0.467 nan 8.250 nan 0.000 0.481 201 G N 3.408 112.335 108.800 0.211 0.000 2.391 201 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.204 201 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.204 201 G C -0.548 174.459 174.900 0.180 0.000 1.012 201 G CA -0.447 44.743 45.100 0.150 0.000 0.651 201 G HN 0.557 nan 8.290 nan 0.000 0.494 202 K N 1.489 122.021 120.400 0.220 0.000 2.350 202 K HA 0.334 4.652 4.320 -0.004 0.000 0.279 202 K C 0.755 177.552 176.600 0.329 0.000 1.027 202 K CA 0.297 56.730 56.287 0.242 0.000 0.969 202 K CB 0.949 33.605 32.500 0.260 0.000 0.954 202 K HN 0.395 nan 8.250 nan 0.000 0.474 203 D N 0.804 121.366 120.400 0.269 0.000 2.350 203 D HA -0.164 4.474 4.640 -0.004 0.000 0.216 203 D C 0.609 177.154 176.300 0.408 0.000 0.968 203 D CA 0.709 54.887 54.000 0.297 0.000 0.894 203 D CB -0.159 40.755 40.800 0.190 0.000 0.909 203 D HN 0.493 nan 8.370 nan 0.000 0.520 204 N N 0.066 119.028 118.700 0.438 0.000 2.453 204 N HA 0.088 4.826 4.740 -0.004 0.000 0.270 204 N C -1.075 174.931 175.510 0.826 0.000 1.195 204 N CA -0.678 52.679 53.050 0.511 0.000 0.902 204 N CB -0.439 38.268 38.487 0.367 0.000 1.186 204 N HN 0.193 nan 8.380 nan 0.000 0.510 205 F N 0.599 120.928 119.950 0.633 0.000 2.653 205 F HA 0.480 5.005 4.527 -0.004 0.000 0.327 205 F C -2.010 173.791 175.800 0.002 0.000 1.195 205 F CA -1.195 57.041 58.000 0.394 0.000 0.993 205 F CB 1.285 40.511 39.000 0.377 0.000 1.259 205 F HN -0.053 nan 8.300 nan 0.000 0.478 206 L N 7.641 128.192 121.223 -1.120 0.000 2.313 206 L HA 0.605 4.943 4.340 -0.004 0.000 0.283 206 L C -1.914 174.417 176.870 -0.899 0.000 1.013 206 L CA -0.555 53.602 54.840 -1.138 0.000 0.816 206 L CB 1.239 42.278 42.059 -1.699 0.000 1.236 206 L HN 0.566 nan 8.230 nan 0.000 0.419 207 F N 6.700 126.303 119.950 -0.578 0.000 2.411 207 F HA 0.722 5.246 4.527 -0.004 0.000 0.352 207 F C -0.841 174.901 175.800 -0.097 0.000 1.123 207 F CA -0.517 57.337 58.000 -0.243 0.000 1.044 207 F CB 0.978 40.028 39.000 0.082 0.000 1.135 207 F HN 0.522 nan 8.300 nan 0.000 0.461 208 I N 4.385 124.436 120.570 -0.865 0.000 3.095 208 I HA 0.571 4.739 4.170 -0.004 0.000 0.310 208 I C -1.125 174.632 176.117 -0.599 0.000 1.196 208 I CA -0.450 60.492 61.300 -0.597 0.000 0.985 208 I CB 2.646 40.428 38.000 -0.363 0.000 1.250 208 I HN 0.718 nan 8.210 nan 0.000 0.446 209 T N 0.858 115.249 114.554 -0.271 0.000 2.924 209 T HA 0.288 4.636 4.350 -0.004 0.000 0.291 209 T C 0.507 175.244 174.700 0.061 0.000 1.045 209 T CA -0.397 61.698 62.100 -0.009 0.000 1.015 209 T CB 1.256 70.285 68.868 0.269 0.000 1.103 209 T HN 0.646 nan 8.240 nan 0.000 0.496 210 Y N 1.374 121.717 120.300 0.071 0.000 2.193 210 Y HA -0.156 4.392 4.550 -0.003 0.000 0.285 210 Y C 2.162 178.156 175.900 0.156 0.000 1.166 210 Y CA 2.041 60.211 58.100 0.117 0.000 1.181 210 Y CB -0.161 38.416 38.460 0.196 0.000 0.976 210 Y HN 0.785 nan 8.280 nan 0.000 0.520 211 E N 0.259 120.688 120.200 0.382 0.000 2.150 211 E HA -0.165 4.183 4.350 -0.004 0.000 0.193 211 E C 1.987 178.658 176.600 0.119 0.000 0.985 211 E CA 1.617 58.193 56.400 0.293 0.000 0.814 211 E CB -0.168 29.750 29.700 0.364 0.000 0.752 211 E HN 0.614 nan 8.360 nan 0.000 0.466 212 E N -0.257 119.974 120.200 0.051 0.000 2.107 212 E HA -0.126 4.222 4.350 -0.004 0.000 0.191 212 E C 1.662 178.190 176.600 -0.119 0.000 0.982 212 E CA 0.523 56.907 56.400 -0.027 0.000 0.809 212 E CB 0.013 29.683 29.700 -0.051 0.000 0.756 212 E HN 0.107 nan 8.360 nan 0.000 0.459 213 L N 0.946 122.004 121.223 -0.274 0.000 2.109 213 L HA -0.169 4.169 4.340 -0.004 0.000 0.207 213 L C 2.337 179.091 176.870 -0.193 0.000 1.086 213 L CA 1.424 55.961 54.840 -0.505 0.000 0.760 213 L CB -0.350 40.910 42.059 -1.331 0.000 0.910 213 L HN 0.057 nan 8.230 nan 0.000 0.437 214 Q N -0.543 119.246 119.800 -0.018 0.000 2.167 214 Q HA -0.166 4.172 4.340 -0.004 0.000 0.202 214 Q C 2.118 178.180 176.000 0.105 0.000 0.970 214 Q CA 1.083 56.991 55.803 0.175 0.000 0.855 214 Q CB -0.058 28.767 28.738 0.146 0.000 0.911 214 Q HN 0.558 nan 8.270 nan 0.000 0.438 215 Q N -0.137 119.699 119.800 0.059 0.000 2.212 215 Q HA -0.025 4.313 4.340 -0.004 0.000 0.199 215 Q C 0.140 176.160 176.000 0.033 0.000 0.950 215 Q CA 0.794 56.628 55.803 0.051 0.000 0.863 215 Q CB 0.394 29.160 28.738 0.048 0.000 0.944 215 Q HN 0.180 nan 8.270 nan 0.000 0.465 216 D N -0.360 120.045 120.400 0.009 0.000 2.752 216 D HA 0.064 4.702 4.640 -0.004 0.000 0.242 216 D C 0.312 176.597 176.300 -0.024 0.000 1.295 216 D CA -0.161 53.840 54.000 0.002 0.000 0.846 216 D CB 0.092 40.891 40.800 -0.001 0.000 1.454 216 D HN -0.103 nan 8.370 nan 0.000 0.535 217 L N 2.153 123.376 121.223 -0.001 0.000 2.013 217 L HA -0.136 4.201 4.340 -0.004 0.000 0.212 217 L C 2.110 178.962 176.870 -0.030 0.000 1.073 217 L CA 2.207 57.033 54.840 -0.023 0.000 0.753 217 L CB -0.587 41.526 42.059 0.090 0.000 0.890 217 L HN 0.561 nan 8.230 nan 0.000 0.432 218 Q N -0.954 118.847 119.800 0.002 0.000 2.030 218 Q HA -0.191 4.147 4.340 -0.004 0.000 0.204 218 Q C 2.066 178.058 176.000 -0.013 0.000 0.986 218 Q CA 1.876 57.679 55.803 0.001 0.000 0.843 218 Q CB -0.568 28.177 28.738 0.012 0.000 0.904 218 Q HN 0.661 nan 8.270 nan 0.000 0.420 219 G N -0.207 108.584 108.800 -0.015 0.000 2.469 219 G HA2 -0.269 3.688 3.960 -0.004 0.000 0.220 219 G HA3 -0.269 3.688 3.960 -0.004 0.000 0.220 219 G C 1.482 176.360 174.900 -0.037 0.000 1.136 219 G CA 1.108 46.197 45.100 -0.018 0.000 0.759 219 G HN 0.378 nan 8.290 nan 0.000 0.562 220 S N -0.187 115.472 115.700 -0.069 0.000 2.387 220 S HA -0.050 4.418 4.470 -0.004 0.000 0.226 220 S C 2.475 177.018 174.600 -0.095 0.000 1.026 220 S CA 0.950 59.084 58.200 -0.109 0.000 0.972 220 S CB -0.081 63.002 63.200 -0.194 0.000 0.814 220 S HN 0.199 nan 8.310 nan 0.000 0.477 221 V N 2.190 122.059 119.914 -0.074 0.000 2.358 221 V HA -0.167 3.951 4.120 -0.004 0.000 0.246 221 V C 2.308 178.393 176.094 -0.015 0.000 1.047 221 V CA 1.596 63.868 62.300 -0.046 0.000 1.035 221 V CB -0.681 31.129 31.823 -0.022 0.000 0.658 221 V HN 0.493 nan 8.190 nan 0.000 0.452 222 E N 0.018 120.213 120.200 -0.008 0.000 2.077 222 E HA -0.256 4.092 4.350 -0.004 0.000 0.193 222 E C 2.430 179.041 176.600 0.018 0.000 0.989 222 E CA 1.254 57.659 56.400 0.008 0.000 0.800 222 E CB -0.240 29.465 29.700 0.008 0.000 0.746 222 E HN 0.434 nan 8.360 nan 0.000 0.452 223 R N 0.852 121.356 120.500 0.006 0.000 2.105 223 R HA -0.135 4.203 4.340 -0.004 0.000 0.239 223 R C 2.231 178.559 176.300 0.047 0.000 1.135 223 R CA 1.183 57.293 56.100 0.016 0.000 0.967 223 R CB -0.116 30.173 30.300 -0.018 0.000 0.861 223 R HN 0.185 nan 8.270 nan 0.000 0.442 224 I N -0.374 120.211 120.570 0.026 0.000 2.500 224 I HA -0.261 3.907 4.170 -0.004 0.000 0.252 224 I C 2.285 178.474 176.117 0.120 0.000 1.142 224 I CA 0.437 61.784 61.300 0.077 0.000 1.451 224 I CB -0.166 37.840 38.000 0.009 0.000 1.093 224 I HN 0.307 nan 8.210 nan 0.000 0.430 225 C N 1.024 120.364 119.300 0.066 0.000 2.432 225 C HA -0.082 4.376 4.460 -0.004 0.000 0.277 225 C C 3.021 178.046 174.990 0.059 0.000 1.249 225 C CA 1.131 60.179 59.018 0.051 0.000 1.725 225 C CB -1.612 26.147 27.740 0.031 0.000 2.028 225 C HN 0.648 nan 8.230 nan 0.000 0.477 226 G N -0.093 108.752 108.800 0.076 0.000 2.459 226 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.217 226 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.217 226 G C 1.416 176.382 174.900 0.111 0.000 1.183 226 G CA 1.004 46.153 45.100 0.080 0.000 0.776 226 G HN 0.438 nan 8.290 nan 0.000 0.552 227 F N 1.390 121.346 119.950 0.011 0.000 2.115 227 F HA -0.063 4.461 4.527 -0.004 0.000 0.300 227 F C 2.210 178.027 175.800 0.028 0.000 1.092 227 F CA 1.334 59.346 58.000 0.021 0.000 1.245 227 F CB -0.190 38.813 39.000 0.005 0.000 0.995 227 F HN 0.059 nan 8.300 nan 0.000 0.481 228 L N -0.258 120.896 121.223 -0.115 0.000 2.591 228 L HA 0.242 4.579 4.340 -0.004 0.000 0.228 228 L C 1.419 178.215 176.870 -0.123 0.000 1.133 228 L CA 0.432 55.155 54.840 -0.194 0.000 0.880 228 L CB -1.057 40.971 42.059 -0.051 0.000 1.033 228 L HN 0.336 nan 8.230 nan 0.000 0.450 229 G N 1.775 110.528 108.800 -0.077 0.000 2.314 229 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.292 229 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.292 229 G C 0.153 175.035 174.900 -0.029 0.000 1.059 229 G CA -0.011 45.061 45.100 -0.046 0.000 0.982 229 G HN 0.496 nan 8.290 nan 0.000 0.505 230 R N 0.127 120.619 120.500 -0.013 0.000 2.718 230 R HA 0.280 4.617 4.340 -0.004 0.000 0.266 230 R C -2.740 173.563 176.300 0.005 0.000 1.776 230 R CA -1.525 54.572 56.100 -0.006 0.000 1.567 230 R CB 1.699 31.996 30.300 -0.006 0.000 1.336 230 R HN 0.199 nan 8.270 nan 0.000 0.619 231 P HA 0.111 nan 4.420 nan 0.000 0.269 231 P C -0.681 176.624 177.300 0.010 0.000 1.215 231 P CA -0.010 63.096 63.100 0.010 0.000 0.780 231 P CB 0.833 32.538 31.700 0.008 0.000 0.898 232 L N 0.981 122.212 121.223 0.013 0.000 2.422 232 L HA 0.553 4.891 4.340 -0.004 0.000 0.264 232 L C 0.807 177.685 176.870 0.013 0.000 0.984 232 L CA -1.014 53.834 54.840 0.014 0.000 0.819 232 L CB 2.175 44.245 42.059 0.018 0.000 1.330 232 L HN 0.433 nan 8.230 nan 0.000 0.410 233 G N 0.049 108.856 108.800 0.012 0.000 2.606 233 G HA2 0.354 4.312 3.960 -0.004 0.000 0.252 233 G HA3 0.354 4.312 3.960 -0.004 0.000 0.252 233 G C 0.868 175.776 174.900 0.014 0.000 1.206 233 G CA 0.320 45.427 45.100 0.012 0.000 0.861 233 G HN 0.766 nan 8.290 nan 0.000 0.561 234 K N -0.164 120.243 120.400 0.013 0.000 2.218 234 K HA -0.125 4.193 4.320 -0.004 0.000 0.205 234 K C 1.969 178.578 176.600 0.016 0.000 1.046 234 K CA 2.190 58.485 56.287 0.014 0.000 0.933 234 K CB -0.455 32.052 32.500 0.011 0.000 0.728 234 K HN 0.627 nan 8.250 nan 0.000 0.454 235 E N -0.267 119.942 120.200 0.016 0.000 2.014 235 E HA 0.035 4.382 4.350 -0.004 0.000 0.190 235 E C 2.580 179.196 176.600 0.027 0.000 0.980 235 E CA 1.204 57.615 56.400 0.020 0.000 0.807 235 E CB -0.709 29.001 29.700 0.018 0.000 0.770 235 E HN 0.540 nan 8.360 nan 0.000 0.451 236 A N 2.061 124.898 122.820 0.027 0.000 1.948 236 A HA -0.174 4.144 4.320 -0.004 0.000 0.220 236 A C 2.321 179.929 177.584 0.041 0.000 1.177 236 A CA 1.204 53.262 52.037 0.035 0.000 0.636 236 A CB -0.810 18.207 19.000 0.028 0.000 0.815 236 A HN 0.230 nan 8.150 nan 0.000 0.449 237 L N -0.742 120.500 121.223 0.031 0.000 1.989 237 L HA -0.161 4.177 4.340 -0.004 0.000 0.211 237 L C 2.654 179.544 176.870 0.034 0.000 1.071 237 L CA 1.843 56.701 54.840 0.030 0.000 0.749 237 L CB -0.937 41.136 42.059 0.022 0.000 0.890 237 L HN 0.475 nan 8.230 nan 0.000 0.431 238 G N -1.537 107.280 108.800 0.028 0.000 2.450 238 G HA2 -0.330 3.628 3.960 -0.004 0.000 0.220 238 G HA3 -0.330 3.628 3.960 -0.004 0.000 0.220 238 G C 1.754 176.671 174.900 0.028 0.000 1.130 238 G CA 1.032 46.146 45.100 0.023 0.000 0.760 238 G HN 0.466 nan 8.290 nan 0.000 0.557 239 S N -0.538 115.191 115.700 0.049 0.000 2.371 239 S HA -0.058 4.410 4.470 -0.004 0.000 0.224 239 S C 2.484 177.166 174.600 0.136 0.000 1.029 239 S CA 1.329 59.584 58.200 0.092 0.000 0.978 239 S CB -0.231 63.043 63.200 0.123 0.000 0.833 239 S HN 0.110 nan 8.310 nan 0.000 0.466 240 V N 1.524 121.500 119.914 0.103 0.000 2.343 240 V HA -0.111 4.007 4.120 -0.004 0.000 0.247 240 V C 2.495 178.651 176.094 0.104 0.000 1.051 240 V CA 1.775 64.138 62.300 0.105 0.000 1.036 240 V CB -0.594 31.270 31.823 0.068 0.000 0.654 240 V HN 0.432 nan 8.190 nan 0.000 0.451 241 V N 0.118 120.076 119.914 0.073 0.000 2.358 241 V HA -0.229 3.889 4.120 -0.004 0.000 0.246 241 V C 2.645 178.777 176.094 0.063 0.000 1.047 241 V CA 1.929 64.272 62.300 0.073 0.000 1.035 241 V CB -1.002 30.851 31.823 0.048 0.000 0.658 241 V HN 0.562 nan 8.190 nan 0.000 0.452 242 A N -1.020 121.804 122.820 0.007 0.000 1.873 242 A HA -0.223 4.095 4.320 -0.004 0.000 0.215 242 A C 2.053 179.564 177.584 -0.122 0.000 1.186 242 A CA 1.594 53.578 52.037 -0.088 0.000 0.616 242 A CB -0.707 18.178 19.000 -0.191 0.000 0.823 242 A HN 0.653 nan 8.150 nan 0.000 0.442 243 H N -0.634 118.457 119.070 0.034 0.000 2.555 243 H HA 0.148 4.702 4.556 -0.004 0.000 0.269 243 H C 1.531 176.883 175.328 0.040 0.000 0.988 243 H CA 0.982 57.043 56.048 0.021 0.000 1.178 243 H CB 0.213 29.980 29.762 0.008 0.000 1.373 243 H HN 0.432 nan 8.280 nan 0.000 0.588 244 S N -0.049 115.757 115.700 0.177 0.000 2.524 244 S HA 0.011 4.479 4.470 -0.004 0.000 0.216 244 S C 0.832 175.570 174.600 0.229 0.000 0.987 244 S CA -0.028 58.316 58.200 0.239 0.000 0.909 244 S CB 0.331 63.707 63.200 0.293 0.000 0.781 244 S HN 0.284 nan 8.310 nan 0.000 0.521 245 T N 2.143 116.776 114.554 0.132 0.000 2.932 245 T HA 0.070 4.418 4.350 -0.004 0.000 0.312 245 T C 0.791 175.486 174.700 -0.007 0.000 1.071 245 T CA -0.147 62.001 62.100 0.080 0.000 1.128 245 T CB 0.261 69.163 68.868 0.058 0.000 0.984 245 T HN 0.230 nan 8.240 nan 0.000 0.549 246 F N 2.782 122.601 119.950 -0.218 0.000 2.063 246 F HA -0.250 4.274 4.527 -0.005 0.000 0.298 246 F C 2.582 178.319 175.800 -0.105 0.000 1.109 246 F CA 2.331 60.190 58.000 -0.235 0.000 1.212 246 F CB -0.688 38.160 39.000 -0.254 0.000 0.973 246 F HN 0.668 nan 8.300 nan 0.000 0.480 247 S N 0.643 116.352 115.700 0.016 0.000 2.368 247 S HA -0.179 4.289 4.470 -0.004 0.000 0.225 247 S C 2.289 176.822 174.600 -0.110 0.000 1.030 247 S CA 0.939 59.106 58.200 -0.056 0.000 0.999 247 S CB -1.429 61.800 63.200 0.048 0.000 0.844 247 S HN 0.505 nan 8.310 nan 0.000 0.459 248 A N 1.964 124.743 122.820 -0.067 0.000 1.902 248 A HA 0.066 4.384 4.320 -0.004 0.000 0.217 248 A C 2.366 179.911 177.584 -0.065 0.000 1.181 248 A CA 1.676 53.687 52.037 -0.043 0.000 0.623 248 A CB -0.745 18.245 19.000 -0.016 0.000 0.818 248 A HN 0.544 nan 8.150 nan 0.000 0.443 249 M N -1.174 118.354 119.600 -0.120 0.000 2.132 249 M HA -0.116 4.362 4.480 -0.004 0.000 0.263 249 M C 2.277 178.455 176.300 -0.203 0.000 1.065 249 M CA 1.837 57.051 55.300 -0.143 0.000 1.122 249 M CB -0.252 32.258 32.600 -0.150 0.000 1.365 249 M HN 0.427 nan 8.290 nan 0.000 0.411 250 K N 0.434 120.617 120.400 -0.362 0.000 2.209 250 K HA -0.103 4.215 4.320 -0.004 0.000 0.204 250 K C 1.674 178.181 176.600 -0.155 0.000 1.048 250 K CA 1.304 57.396 56.287 -0.324 0.000 0.940 250 K CB 0.015 32.206 32.500 -0.516 0.000 0.729 250 K HN 0.297 nan 8.250 nan 0.000 0.451 251 A N 0.661 123.404 122.820 -0.129 0.000 2.123 251 A HA -0.038 4.279 4.320 -0.004 0.000 0.214 251 A C 0.631 178.181 177.584 -0.057 0.000 1.152 251 A CA 0.295 52.290 52.037 -0.071 0.000 0.728 251 A CB -0.258 18.712 19.000 -0.050 0.000 0.814 251 A HN 0.314 nan 8.150 nan 0.000 0.464 252 N N 0.008 118.667 118.700 -0.068 0.000 2.420 252 N HA 0.219 4.956 4.740 -0.004 0.000 0.249 252 N C 0.919 176.377 175.510 -0.087 0.000 1.033 252 N CA 0.425 53.431 53.050 -0.072 0.000 0.944 252 N CB 0.585 39.025 38.487 -0.079 0.000 1.113 252 N HN 0.088 nan 8.380 nan 0.000 0.502 253 T N 3.328 117.834 114.554 -0.080 0.000 2.624 253 T HA -0.191 4.157 4.350 -0.004 0.000 0.268 253 T C 1.770 176.396 174.700 -0.123 0.000 1.041 253 T CA 1.275 63.327 62.100 -0.081 0.000 1.159 253 T CB -0.110 68.714 68.868 -0.074 0.000 0.863 253 T HN 0.519 nan 8.240 nan 0.000 0.434 254 M N 1.117 120.609 119.600 -0.179 0.000 2.279 254 M HA 0.037 4.514 4.480 -0.004 0.000 0.264 254 M C 2.206 178.287 176.300 -0.365 0.000 1.062 254 M CA 1.123 56.246 55.300 -0.295 0.000 1.099 254 M CB -1.046 31.365 32.600 -0.315 0.000 1.394 254 M HN 0.119 nan 8.290 nan 0.000 0.426 255 S N 0.822 116.366 115.700 -0.260 0.000 2.535 255 S HA 0.015 4.483 4.470 -0.004 0.000 0.214 255 S C 0.997 175.506 174.600 -0.153 0.000 0.980 255 S CA 0.198 58.247 58.200 -0.251 0.000 0.907 255 S CB -0.165 62.928 63.200 -0.178 0.000 0.790 255 S HN 0.592 nan 8.310 nan 0.000 0.510 256 N N 0.056 118.720 118.700 -0.061 0.000 2.251 256 N HA 0.083 4.821 4.740 -0.004 0.000 0.217 256 N C -0.284 175.419 175.510 0.321 0.000 1.124 256 N CA -0.429 52.693 53.050 0.119 0.000 0.843 256 N CB -0.765 37.760 38.487 0.064 0.000 1.024 256 N HN 0.239 nan 8.380 nan 0.000 0.501 257 Y N -1.176 119.217 120.300 0.156 0.000 4.753 257 Y HA -0.325 4.223 4.550 -0.004 0.000 0.232 257 Y C 1.457 177.554 175.900 0.328 0.000 1.029 257 Y CA 1.178 59.451 58.100 0.289 0.000 1.996 257 Y CB -2.621 35.901 38.460 0.103 0.000 1.602 257 Y HN 0.452 nan 8.280 nan 0.000 0.621 258 T N -3.135 111.576 114.554 0.262 0.000 3.118 258 T HA 0.068 4.415 4.350 -0.004 0.000 0.260 258 T C 1.259 175.871 174.700 -0.146 0.000 1.139 258 T CA 0.853 62.913 62.100 -0.066 0.000 1.085 258 T CB -0.093 68.695 68.868 -0.134 0.000 0.934 258 T HN 0.517 nan 8.240 nan 0.000 0.518 259 L N 0.360 121.670 121.223 0.146 0.000 2.611 259 L HA 0.399 4.737 4.340 -0.004 0.000 0.229 259 L C 0.538 177.574 176.870 0.277 0.000 1.137 259 L CA -0.138 54.809 54.840 0.178 0.000 0.901 259 L CB -0.186 41.996 42.059 0.204 0.000 1.098 259 L HN 0.260 nan 8.230 nan 0.000 0.456 260 L N 0.807 122.214 121.223 0.307 0.000 2.371 260 L HA 0.292 4.629 4.340 -0.004 0.000 0.272 260 L C -2.009 175.028 176.870 0.279 0.000 1.124 260 L CA -1.950 53.003 54.840 0.187 0.000 0.816 260 L CB 0.617 42.719 42.059 0.073 0.000 1.129 260 L HN -0.224 nan 8.230 nan 0.000 0.448 261 P HA 0.027 nan 4.420 nan 0.000 0.265 261 P C -2.099 175.245 177.300 0.073 0.000 1.193 261 P CA -0.769 62.387 63.100 0.093 0.000 0.765 261 P CB 0.209 31.927 31.700 0.030 0.000 0.823 262 P HA -0.180 nan 4.420 nan 0.000 0.221 262 P C 1.276 178.536 177.300 -0.068 0.000 1.145 262 P CA 1.477 64.578 63.100 0.002 0.000 0.795 262 P CB -0.186 31.549 31.700 0.059 0.000 0.775 263 S N -1.784 113.892 115.700 -0.041 0.000 2.481 263 S HA -0.050 4.418 4.470 -0.004 0.000 0.231 263 S C 1.633 176.184 174.600 -0.081 0.000 0.996 263 S CA 0.552 58.718 58.200 -0.056 0.000 0.942 263 S CB -0.876 62.303 63.200 -0.035 0.000 0.768 263 S HN 0.021 nan 8.310 nan 0.000 0.520 264 L N -0.229 120.940 121.223 -0.090 0.000 2.470 264 L HA 0.610 4.948 4.340 -0.004 0.000 0.219 264 L C -0.226 176.553 176.870 -0.152 0.000 1.071 264 L CA 0.587 55.363 54.840 -0.106 0.000 0.850 264 L CB 0.280 42.284 42.059 -0.091 0.000 1.040 264 L HN 0.469 nan 8.230 nan 0.000 0.475 265 L N 0.197 121.300 121.223 -0.199 0.000 2.611 265 L HA 0.380 4.718 4.340 -0.004 0.000 0.263 265 L C -1.356 175.227 176.870 -0.478 0.000 0.969 265 L CA -0.411 54.253 54.840 -0.295 0.000 0.894 265 L CB 1.129 43.062 42.059 -0.209 0.000 1.229 265 L HN -0.075 nan 8.230 nan 0.000 0.416 266 D N 2.844 123.043 120.400 -0.335 0.000 2.416 266 D HA 0.098 4.735 4.640 -0.004 0.000 0.240 266 D C 1.167 177.316 176.300 -0.251 0.000 1.250 266 D CA 0.305 54.148 54.000 -0.262 0.000 0.967 266 D CB 0.467 41.171 40.800 -0.159 0.000 1.059 266 D HN 0.492 nan 8.370 nan 0.000 0.512 267 H N 3.120 122.197 119.070 0.011 0.000 2.387 267 H HA -0.147 4.406 4.556 -0.004 0.000 0.299 267 H C 2.280 177.617 175.328 0.015 0.000 1.090 267 H CA 1.665 57.731 56.048 0.030 0.000 1.332 267 H CB -0.090 29.697 29.762 0.042 0.000 1.386 267 H HN 0.471 nan 8.280 nan 0.000 0.516 268 R N 1.532 122.091 120.500 0.099 0.000 2.105 268 R HA -0.119 4.219 4.340 -0.004 0.000 0.239 268 R C 2.262 178.575 176.300 0.021 0.000 1.135 268 R CA 1.914 58.046 56.100 0.054 0.000 0.967 268 R CB -0.759 29.559 30.300 0.031 0.000 0.861 268 R HN 0.215 nan 8.270 nan 0.000 0.442 269 R N -1.632 118.863 120.500 -0.009 0.000 2.334 269 R HA 0.306 4.644 4.340 -0.004 0.000 0.212 269 R C 0.534 176.818 176.300 -0.027 0.000 0.897 269 R CA 0.835 56.919 56.100 -0.026 0.000 1.056 269 R CB 1.055 31.322 30.300 -0.055 0.000 1.046 269 R HN 0.693 nan 8.270 nan 0.000 0.513 270 G N -2.065 106.729 108.800 -0.010 0.000 2.342 270 G HA2 0.563 4.521 3.960 -0.004 0.000 0.297 270 G HA3 0.563 4.521 3.960 -0.004 0.000 0.297 270 G C -1.846 173.085 174.900 0.053 0.000 1.313 270 G CA -0.226 44.874 45.100 -0.000 0.000 0.830 270 G HN 0.124 nan 8.290 nan 0.000 0.506 271 A N -0.932 121.931 122.820 0.072 0.000 2.386 271 A HA 0.727 5.044 4.320 -0.004 0.000 0.311 271 A C 0.296 177.989 177.584 0.182 0.000 1.068 271 A CA -0.462 51.666 52.037 0.153 0.000 0.743 271 A CB 1.469 20.556 19.000 0.145 0.000 1.258 271 A HN 1.375 nan 8.150 nan 0.000 0.429 272 F N 2.044 122.070 119.950 0.126 0.000 2.102 272 F HA 0.026 4.551 4.527 -0.004 0.000 0.298 272 F C 0.718 176.574 175.800 0.094 0.000 1.105 272 F CA 1.517 59.573 58.000 0.094 0.000 1.239 272 F CB 0.105 39.101 39.000 -0.008 0.000 0.991 272 F HN 0.423 nan 8.300 nan 0.000 0.474 273 L N 1.866 123.324 121.223 0.392 0.000 2.387 273 L HA 0.185 4.522 4.340 -0.004 0.000 0.267 273 L C 1.385 178.451 176.870 0.327 0.000 1.197 273 L CA -0.129 54.907 54.840 0.326 0.000 1.070 273 L CB 0.250 42.361 42.059 0.086 0.000 1.349 273 L HN 0.161 nan 8.230 nan 0.000 0.422 274 R N 1.809 122.447 120.500 0.231 0.000 2.078 274 R HA -0.077 4.261 4.340 -0.004 0.000 0.224 274 R C 1.646 178.041 176.300 0.158 0.000 1.149 274 R CA 1.646 57.825 56.100 0.133 0.000 0.916 274 R CB 0.276 30.573 30.300 -0.006 0.000 0.821 274 R HN 0.451 nan 8.270 nan 0.000 0.434 275 K N -2.647 117.757 120.400 0.006 0.000 2.443 275 K HA 0.155 4.473 4.320 -0.004 0.000 0.200 275 K C 0.237 176.364 176.600 -0.789 0.000 1.278 275 K CA 0.639 56.793 56.287 -0.221 0.000 0.925 275 K CB 1.258 33.666 32.500 -0.154 0.000 1.225 275 K HN 0.497 nan 8.250 nan 0.000 0.514 276 G N 2.582 111.029 108.800 -0.588 0.000 2.272 276 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.280 276 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.280 276 G C -0.084 174.559 174.900 -0.428 0.000 1.067 276 G CA 0.588 45.252 45.100 -0.727 0.000 0.902 276 G HN 0.257 nan 8.290 nan 0.000 0.500 277 V N -4.432 115.392 119.914 -0.150 0.000 3.156 277 V HA 0.875 4.993 4.120 -0.004 0.000 0.311 277 V C 0.596 176.785 176.094 0.158 0.000 1.208 277 V CA -1.094 61.200 62.300 -0.011 0.000 1.063 277 V CB 1.696 33.473 31.823 -0.077 0.000 1.098 277 V HN 0.571 nan 8.190 nan 0.000 0.452 278 C N 0.675 120.081 119.300 0.177 0.000 2.366 278 C HA 0.854 5.312 4.460 -0.004 0.000 0.345 278 C C 1.362 176.427 174.990 0.124 0.000 1.209 278 C CA 0.966 60.105 59.018 0.201 0.000 2.050 278 C CB 0.117 28.008 27.740 0.252 0.000 2.359 278 C HN 2.021 nan 8.230 nan 0.000 0.527 279 G N 2.531 111.437 108.800 0.177 0.000 2.176 279 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.253 279 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.253 279 G C 0.497 175.358 174.900 -0.064 0.000 0.979 279 G CA 0.703 45.871 45.100 0.113 0.000 0.641 279 G HN 0.788 nan 8.290 nan 0.000 0.530 280 D N 0.094 120.514 120.400 0.034 0.000 2.309 280 D HA -0.061 4.576 4.640 -0.004 0.000 0.212 280 D C 2.274 178.637 176.300 0.106 0.000 0.968 280 D CA 1.518 55.543 54.000 0.042 0.000 0.882 280 D CB -0.297 40.548 40.800 0.075 0.000 0.918 280 D HN 0.732 nan 8.370 nan 0.000 0.503 281 W N 1.104 122.377 121.300 -0.045 0.000 2.342 281 W HA -0.129 4.528 4.660 -0.004 0.000 0.297 281 W C 1.150 177.665 176.519 -0.005 0.000 1.213 281 W CA 0.499 57.815 57.345 -0.049 0.000 1.251 281 W CB -0.895 28.320 29.460 -0.410 0.000 1.136 281 W HN -0.036 nan 8.180 nan 0.000 0.526 282 K N 0.700 120.456 120.400 -1.072 0.000 2.442 282 K HA -0.117 4.201 4.320 -0.004 0.000 0.198 282 K C 1.228 177.580 176.600 -0.413 0.000 1.044 282 K CA 1.128 56.814 56.287 -1.002 0.000 0.948 282 K CB -0.228 31.634 32.500 -1.063 0.000 0.762 282 K HN 0.172 nan 8.250 nan 0.000 0.472 283 N N -0.354 118.196 118.700 -0.249 0.000 2.236 283 N HA 0.012 4.750 4.740 -0.004 0.000 0.196 283 N C 0.802 176.063 175.510 -0.414 0.000 1.114 283 N CA 0.477 53.360 53.050 -0.278 0.000 0.859 283 N CB 0.479 38.806 38.487 -0.266 0.000 0.982 283 N HN 0.343 nan 8.380 nan 0.000 0.493 284 H N -1.439 117.638 119.070 0.012 0.000 3.091 284 H HA 0.197 4.750 4.556 -0.005 0.000 0.249 284 H C -0.253 175.088 175.328 0.022 0.000 0.985 284 H CA -0.143 55.903 56.048 -0.003 0.000 1.177 284 H CB 0.600 30.343 29.762 -0.032 0.000 1.456 284 H HN -0.007 nan 8.280 nan 0.000 0.467 285 F N 3.133 123.084 119.950 0.001 0.000 2.427 285 F HA 0.138 4.663 4.527 -0.003 0.000 0.352 285 F C 1.339 177.125 175.800 -0.023 0.000 1.100 285 F CA -0.590 57.422 58.000 0.021 0.000 1.191 285 F CB 0.887 39.980 39.000 0.156 0.000 1.128 285 F HN -0.086 nan 8.300 nan 0.000 0.533 286 T N -0.439 114.186 114.554 0.119 0.000 2.828 286 T HA 0.237 4.585 4.350 -0.004 0.000 0.290 286 T C 1.238 176.015 174.700 0.129 0.000 1.019 286 T CA -0.861 61.279 62.100 0.067 0.000 1.031 286 T CB 1.071 69.953 68.868 0.025 0.000 1.001 286 T HN 0.315 nan 8.240 nan 0.000 0.531 287 V N 1.824 121.787 119.914 0.082 0.000 2.332 287 V HA -0.168 3.950 4.120 -0.004 0.000 0.248 287 V C 3.096 179.266 176.094 0.126 0.000 1.055 287 V CA 2.354 64.713 62.300 0.098 0.000 1.038 287 V CB -1.716 30.140 31.823 0.055 0.000 0.651 287 V HN 1.087 nan 8.190 nan 0.000 0.450 288 A N -0.752 122.126 122.820 0.098 0.000 1.883 288 A HA -0.320 3.997 4.320 -0.004 0.000 0.217 288 A C 2.183 179.851 177.584 0.141 0.000 1.186 288 A CA 2.172 54.268 52.037 0.098 0.000 0.624 288 A CB -0.525 18.513 19.000 0.064 0.000 0.822 288 A HN 0.625 nan 8.150 nan 0.000 0.444 289 Q N -0.865 119.028 119.800 0.156 0.000 2.084 289 Q HA -0.138 4.200 4.340 -0.004 0.000 0.202 289 Q C 2.449 178.701 176.000 0.419 0.000 0.978 289 Q CA 1.667 57.595 55.803 0.208 0.000 0.844 289 Q CB -0.269 28.511 28.738 0.070 0.000 0.898 289 Q HN 0.665 nan 8.270 nan 0.000 0.426 290 S N 0.366 116.346 115.700 0.466 0.000 2.399 290 S HA -0.187 4.281 4.470 -0.004 0.000 0.231 290 S C 1.573 176.357 174.600 0.307 0.000 1.022 290 S CA 1.231 59.691 58.200 0.434 0.000 0.983 290 S CB -0.028 63.395 63.200 0.373 0.000 0.803 290 S HN 0.342 nan 8.310 nan 0.000 0.480 291 E N 0.504 120.846 120.200 0.237 0.000 2.170 291 E HA 0.075 4.423 4.350 -0.004 0.000 0.191 291 E C 2.379 179.086 176.600 0.178 0.000 0.981 291 E CA 0.758 57.264 56.400 0.177 0.000 0.830 291 E CB -0.235 29.541 29.700 0.126 0.000 0.775 291 E HN 0.616 nan 8.360 nan 0.000 0.470 292 A N 1.179 124.118 122.820 0.198 0.000 1.929 292 A HA -0.144 4.174 4.320 -0.004 0.000 0.216 292 A C 1.930 179.637 177.584 0.204 0.000 1.176 292 A CA 0.767 52.904 52.037 0.167 0.000 0.628 292 A CB -0.622 18.470 19.000 0.154 0.000 0.816 292 A HN 0.288 nan 8.150 nan 0.000 0.444 293 F N 1.317 121.373 119.950 0.177 0.000 2.102 293 F HA -0.182 4.343 4.527 -0.004 0.000 0.298 293 F C 1.724 177.630 175.800 0.177 0.000 1.105 293 F CA 2.088 60.212 58.000 0.208 0.000 1.239 293 F CB -0.137 39.012 39.000 0.249 0.000 0.991 293 F HN 0.223 nan 8.300 nan 0.000 0.474 294 D N 0.037 120.618 120.400 0.301 0.000 2.182 294 D HA -0.150 4.487 4.640 -0.004 0.000 0.201 294 D C 2.395 178.761 176.300 0.111 0.000 0.986 294 D CA 1.043 55.156 54.000 0.188 0.000 0.847 294 D CB -0.291 40.599 40.800 0.150 0.000 0.942 294 D HN 0.367 nan 8.370 nan 0.000 0.467 295 R N 0.516 121.061 120.500 0.074 0.000 2.066 295 R HA -0.005 4.333 4.340 -0.004 0.000 0.232 295 R C 2.331 178.608 176.300 -0.038 0.000 1.131 295 R CA 1.157 57.274 56.100 0.029 0.000 0.955 295 R CB -0.303 30.014 30.300 0.028 0.000 0.851 295 R HN 0.091 nan 8.270 nan 0.000 0.432 296 A N 0.641 123.406 122.820 -0.092 0.000 1.865 296 A HA -0.252 4.065 4.320 -0.004 0.000 0.217 296 A C 2.032 179.399 177.584 -0.363 0.000 1.191 296 A CA 1.462 53.362 52.037 -0.228 0.000 0.623 296 A CB -0.914 17.952 19.000 -0.223 0.000 0.826 296 A HN 0.447 nan 8.150 nan 0.000 0.444 297 Y N 0.142 120.205 120.300 -0.396 0.000 2.128 297 Y HA -0.240 4.308 4.550 -0.004 0.000 0.284 297 Y C 2.596 178.427 175.900 -0.114 0.000 1.154 297 Y CA 2.285 60.255 58.100 -0.218 0.000 1.149 297 Y CB -0.356 38.088 38.460 -0.027 0.000 0.976 297 Y HN 0.286 nan 8.280 nan 0.000 0.505 298 R N 0.155 120.758 120.500 0.172 0.000 2.083 298 R HA -0.218 4.120 4.340 -0.004 0.000 0.237 298 R C 2.606 178.890 176.300 -0.026 0.000 1.137 298 R CA 2.492 58.665 56.100 0.122 0.000 0.951 298 R CB -0.373 29.985 30.300 0.096 0.000 0.851 298 R HN 0.362 nan 8.270 nan 0.000 0.434 299 K N 0.483 120.818 120.400 -0.107 0.000 1.985 299 K HA -0.145 4.172 4.320 -0.004 0.000 0.210 299 K C 1.986 178.458 176.600 -0.212 0.000 1.047 299 K CA 1.515 57.716 56.287 -0.143 0.000 0.932 299 K CB -0.897 31.509 32.500 -0.156 0.000 0.716 299 K HN 0.234 nan 8.250 nan 0.000 0.439 300 Q N -0.574 118.994 119.800 -0.387 0.000 2.135 300 Q HA -0.044 4.294 4.340 -0.004 0.000 0.204 300 Q C 1.584 177.413 176.000 -0.286 0.000 0.981 300 Q CA 1.294 56.811 55.803 -0.476 0.000 0.856 300 Q CB -0.044 28.019 28.738 -1.126 0.000 0.902 300 Q HN 0.541 nan 8.270 nan 0.000 0.425 301 M N -0.251 119.194 119.600 -0.259 0.000 2.637 301 M HA 0.160 4.638 4.480 -0.004 0.000 0.286 301 M C 1.844 178.133 176.300 -0.019 0.000 1.246 301 M CA 0.080 55.317 55.300 -0.106 0.000 0.978 301 M CB -0.784 31.713 32.600 -0.172 0.000 1.417 301 M HN 0.113 nan 8.290 nan 0.000 0.487 302 R N 1.459 121.933 120.500 -0.044 0.000 2.168 302 R HA -0.147 4.191 4.340 -0.004 0.000 0.242 302 R C 2.040 178.337 176.300 -0.006 0.000 1.123 302 R CA 2.428 58.517 56.100 -0.018 0.000 0.928 302 R CB -2.191 28.086 30.300 -0.038 0.000 0.873 302 R HN 0.604 nan 8.270 nan 0.000 0.434 303 G N -0.370 108.418 108.800 -0.019 0.000 3.042 303 G HA2 0.323 4.280 3.960 -0.004 0.000 0.212 303 G HA3 0.323 4.280 3.960 -0.004 0.000 0.212 303 G C 0.536 175.419 174.900 -0.028 0.000 1.166 303 G CA -0.139 44.947 45.100 -0.024 0.000 0.767 303 G HN 0.416 nan 8.290 nan 0.000 0.546 304 M N 1.493 121.090 119.600 -0.005 0.000 2.232 304 M HA 0.231 4.709 4.480 -0.004 0.000 0.321 304 M C -1.628 174.608 176.300 -0.106 0.000 1.101 304 M CA -2.207 53.083 55.300 -0.016 0.000 1.181 304 M CB 0.032 32.710 32.600 0.129 0.000 1.432 304 M HN -0.014 nan 8.290 nan 0.000 0.457 305 P HA 0.206 nan 4.420 nan 0.000 0.279 305 P C -0.667 176.337 177.300 -0.492 0.000 1.282 305 P CA -0.323 62.570 63.100 -0.345 0.000 0.788 305 P CB 0.210 31.675 31.700 -0.391 0.000 1.139 306 T N 0.779 115.105 114.554 -0.379 0.000 2.832 306 T HA 0.376 4.724 4.350 -0.004 0.000 0.296 306 T C -0.078 174.332 174.700 -0.484 0.000 0.968 306 T CA 0.293 62.210 62.100 -0.305 0.000 1.107 306 T CB -0.343 68.440 68.868 -0.142 0.000 0.916 306 T HN 0.110 nan 8.240 nan 0.000 0.517 307 F N 3.129 122.932 119.950 -0.244 0.000 2.450 307 F HA 0.384 4.909 4.527 -0.003 0.000 0.328 307 F C -1.325 174.144 175.800 -0.553 0.000 1.068 307 F CA -2.415 55.252 58.000 -0.553 0.000 1.007 307 F CB 0.617 38.873 39.000 -1.239 0.000 1.251 307 F HN 0.373 nan 8.300 nan 0.000 0.492 308 P HA -0.211 nan 4.420 nan 0.000 0.216 308 P C 1.021 178.321 177.300 -0.000 0.000 1.157 308 P CA 1.959 65.019 63.100 -0.067 0.000 0.880 308 P CB -0.160 31.578 31.700 0.064 0.000 0.791 309 W N -0.846 120.580 121.300 0.210 0.000 3.077 309 W HA 0.149 4.807 4.660 -0.002 0.000 0.245 309 W C -0.524 176.031 176.519 0.061 0.000 1.316 309 W CA -0.248 57.161 57.345 0.106 0.000 1.537 309 W CB -1.367 28.112 29.460 0.033 0.000 1.131 309 W HN -0.171 nan 8.180 nan 0.000 0.695 310 D N 2.328 122.731 120.400 0.005 0.000 2.374 310 D HA 0.259 4.897 4.640 -0.004 0.000 0.240 310 D C 0.602 176.940 176.300 0.063 0.000 1.229 310 D CA 0.558 54.600 54.000 0.071 0.000 0.895 310 D CB 0.610 41.453 40.800 0.071 0.000 1.046 310 D HN 0.421 nan 8.370 nan 0.000 0.498 311 E N 0.000 120.245 120.200 0.075 0.000 2.725 311 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 311 E CA 0.000 56.444 56.400 0.074 0.000 0.976 311 E CB 0.000 29.762 29.700 0.103 0.000 0.812 311 E HN 0.000 nan 8.360 nan 0.000 0.440