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 1abr_1_A DATA FIRST_RESID 1 DATA SEQUENCE EDRPIKFSTE GATSQSYKQF IEALRERLRG GLIHDIPVLP DPTTLQERNR DATA SEQUENCE YITVELSNSD TESIEVGIDV TNAYVVAYRA GTQSYFLRDA PSSASDYLFT DATA SEQUENCE GTDQHSLPFY GTYGDLERWA HQSRQQIPLG LQALTHGISF FRSGGNDNEE DATA SEQUENCE KARTLIVIIQ MVAEAARFRY ISNRVRVSIQ TGTAFQPDAA MISLENNWDN DATA SEQUENCE LSRGVQESVQ DTFPNQVTLT NIRNEPVIVD SLSHPTVAVL ALMLFVCNPP DATA SEQUENCE N 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.621 176.600 0.034 0.000 1.382 1 E CA 0.000 56.412 56.400 0.020 0.000 0.976 1 E CB 0.000 29.707 29.700 0.012 0.000 0.812 2 D N 0.462 120.885 120.400 0.039 0.000 2.629 2 D HA 0.199 nan 4.640 nan 0.000 0.250 2 D C -0.384 175.954 176.300 0.065 0.000 1.126 2 D CA 0.137 54.168 54.000 0.051 0.000 0.852 2 D CB 1.087 41.915 40.800 0.046 0.000 1.335 2 D HN 0.083 8.473 8.370 0.033 0.000 0.518 3 R N 2.037 122.585 120.500 0.080 0.000 2.446 3 R HA 0.259 nan 4.340 nan 0.000 0.254 3 R C -2.031 174.336 176.300 0.112 0.000 0.918 3 R CA -0.096 56.062 56.100 0.097 0.000 1.069 3 R CB -0.282 30.080 30.300 0.104 0.000 1.194 3 R HN 0.340 8.657 8.270 0.078 0.000 0.534 4 P HA 0.163 nan 4.420 nan 0.000 0.212 4 P C -1.529 175.846 177.300 0.125 0.000 1.816 4 P CA -0.901 62.264 63.100 0.109 0.000 0.944 4 P CB -1.504 30.248 31.700 0.088 0.000 1.896 5 I N 3.279 123.941 120.570 0.155 0.000 2.421 5 I HA -0.131 nan 4.170 nan 0.000 0.291 5 I C -1.142 175.123 176.117 0.248 0.000 1.089 5 I CA 0.402 61.824 61.300 0.204 0.000 1.354 5 I CB -0.175 37.956 38.000 0.217 0.000 1.413 5 I HN -0.303 7.930 8.210 0.155 0.070 0.513 6 K N 5.823 126.353 120.400 0.216 0.000 2.316 6 K HA 0.754 nan 4.320 nan 0.000 0.251 6 K C -1.577 175.104 176.600 0.135 0.000 0.934 6 K CA -1.848 54.530 56.287 0.152 0.000 0.802 6 K CB 2.519 35.071 32.500 0.086 0.000 1.171 6 K HN -0.165 8.205 8.250 0.200 0.000 0.426 7 F N 4.917 124.722 119.950 -0.241 0.000 2.556 7 F HA 0.239 nan 4.527 nan 0.000 0.314 7 F C -2.454 173.224 175.800 -0.204 0.000 1.106 7 F CA -0.960 56.827 58.000 -0.355 0.000 0.911 7 F CB 3.953 42.383 39.000 -0.950 0.000 1.190 7 F HN 0.730 9.023 8.300 -0.012 0.000 0.448 8 S N 4.844 120.021 115.700 -0.872 0.000 2.552 8 S HA 0.301 nan 4.470 nan 0.000 0.314 8 S C 0.320 174.417 174.600 -0.839 0.000 1.099 8 S CA -1.702 56.123 58.200 -0.625 0.000 1.070 8 S CB 1.512 64.512 63.200 -0.333 0.000 0.998 8 S HN 0.048 7.713 8.310 -1.075 0.000 0.474 9 T N 8.080 122.339 114.554 -0.491 0.000 2.869 9 T HA -0.258 nan 4.350 nan 0.000 0.270 9 T C 0.276 174.848 174.700 -0.213 0.000 1.082 9 T CA 2.659 64.593 62.100 -0.277 0.000 1.123 9 T CB 0.089 68.901 68.868 -0.093 0.000 0.856 9 T HN 0.481 8.432 8.240 -0.332 0.090 0.499 10 E N 0.956 121.026 120.200 -0.216 0.000 2.217 10 E HA -0.104 nan 4.350 nan 0.000 0.279 10 E C 0.668 177.193 176.600 -0.125 0.000 1.068 10 E CA -0.078 56.240 56.400 -0.136 0.000 0.882 10 E CB -0.171 29.464 29.700 -0.108 0.000 1.039 10 E HN -0.611 7.540 8.360 -0.251 0.059 0.418 11 G N 5.461 114.216 108.800 -0.075 0.000 2.258 11 G HA2 -0.352 nan 3.960 nan 0.000 0.274 11 G HA3 -0.352 nan 3.960 nan 0.000 0.274 11 G C -0.504 174.371 174.900 -0.041 0.000 1.021 11 G CA 0.048 45.121 45.100 -0.046 0.000 0.798 11 G HN 0.512 8.766 8.290 -0.061 0.000 0.507 12 A N -1.324 121.459 122.820 -0.062 0.000 2.409 12 A HA 0.186 nan 4.320 nan 0.000 0.246 12 A C -0.558 177.080 177.584 0.089 0.000 1.099 12 A CA 0.370 52.405 52.037 -0.004 0.000 0.789 12 A CB 0.891 19.901 19.000 0.018 0.000 1.053 12 A HN -0.588 7.479 8.150 -0.085 0.032 0.503 13 T N -5.922 108.734 114.554 0.171 0.000 2.816 13 T HA 0.460 nan 4.350 nan 0.000 0.299 13 T C 0.624 175.448 174.700 0.208 0.000 1.230 13 T CA -0.709 61.478 62.100 0.145 0.000 1.007 13 T CB 2.562 71.495 68.868 0.108 0.000 1.289 13 T HN 0.099 8.496 8.240 0.261 0.000 0.508 14 S N 0.949 116.740 115.700 0.151 0.000 2.399 14 S HA -0.476 nan 4.470 nan 0.000 0.231 14 S C 1.723 176.447 174.600 0.207 0.000 1.022 14 S CA 3.750 62.052 58.200 0.170 0.000 0.983 14 S CB -0.039 63.219 63.200 0.097 0.000 0.803 14 S HN 0.507 9.197 8.310 0.107 -0.316 0.480 15 Q N 2.511 122.406 119.800 0.160 0.000 2.119 15 Q HA -0.239 nan 4.340 nan 0.000 0.201 15 Q C 2.121 178.229 176.000 0.179 0.000 0.972 15 Q CA 2.596 58.483 55.803 0.141 0.000 0.847 15 Q CB -0.440 28.358 28.738 0.101 0.000 0.903 15 Q HN 0.241 8.576 8.270 0.134 0.016 0.433 16 S N 0.654 116.496 115.700 0.236 0.000 2.387 16 S HA -0.289 nan 4.470 nan 0.000 0.226 16 S C 2.055 176.925 174.600 0.449 0.000 1.026 16 S CA 3.020 61.403 58.200 0.306 0.000 0.972 16 S CB 0.002 63.373 63.200 0.284 0.000 0.814 16 S HN -0.081 8.260 8.310 0.229 0.106 0.477 17 Y N 3.989 124.490 120.300 0.334 0.000 2.163 17 Y HA -0.403 nan 4.550 nan 0.000 0.288 17 Y C 1.166 177.126 175.900 0.099 0.000 1.136 17 Y CA 3.274 61.424 58.100 0.084 0.000 1.147 17 Y CB 0.171 38.630 38.460 -0.001 0.000 0.987 17 Y HN -0.002 8.593 8.280 0.525 0.000 0.509 18 K N -1.533 118.925 120.400 0.096 0.000 2.097 18 K HA -0.411 nan 4.320 nan 0.000 0.206 18 K C 2.526 179.098 176.600 -0.046 0.000 1.049 18 K CA 2.651 58.924 56.287 -0.023 0.000 0.933 18 K CB -0.604 31.939 32.500 0.072 0.000 0.717 18 K HN 0.060 8.466 8.250 0.260 0.000 0.442 19 Q N -1.729 118.102 119.800 0.052 0.000 2.167 19 Q HA -0.299 nan 4.340 nan 0.000 0.202 19 Q C 2.295 178.337 176.000 0.069 0.000 0.970 19 Q CA 2.820 58.663 55.803 0.065 0.000 0.855 19 Q CB -0.056 28.750 28.738 0.113 0.000 0.911 19 Q HN -0.406 7.839 8.270 0.113 0.093 0.438 20 F N 2.138 122.024 119.950 -0.106 0.000 2.060 20 F HA -0.278 nan 4.527 nan 0.000 0.295 20 F C 1.024 176.691 175.800 -0.221 0.000 1.120 20 F CA 2.636 60.549 58.000 -0.145 0.000 1.205 20 F CB -0.066 38.765 39.000 -0.283 0.000 0.986 20 F HN -0.828 7.440 8.300 0.158 0.127 0.470 21 I N -1.565 118.576 120.570 -0.715 0.000 2.361 21 I HA -0.463 nan 4.170 nan 0.000 0.251 21 I C 2.422 178.315 176.117 -0.373 0.000 1.133 21 I CA 2.022 62.891 61.300 -0.719 0.000 1.413 21 I CB -1.677 35.959 38.000 -0.607 0.000 1.073 21 I HN 0.013 7.861 8.210 -0.603 0.000 0.424 22 E N 0.312 120.376 120.200 -0.226 0.000 2.028 22 E HA -0.341 nan 4.350 nan 0.000 0.191 22 E C 2.132 178.668 176.600 -0.106 0.000 0.988 22 E CA 3.445 59.773 56.400 -0.120 0.000 0.799 22 E CB -0.123 29.542 29.700 -0.058 0.000 0.755 22 E HN -0.156 8.056 8.360 -0.211 0.021 0.447 23 A N -0.209 122.556 122.820 -0.092 0.000 1.883 23 A HA -0.252 nan 4.320 nan 0.000 0.217 23 A C 2.381 179.912 177.584 -0.087 0.000 1.186 23 A CA 3.066 55.074 52.037 -0.049 0.000 0.624 23 A CB -0.742 18.264 19.000 0.011 0.000 0.822 23 A HN -0.467 7.630 8.150 -0.087 0.000 0.444 24 L N -2.378 118.727 121.223 -0.197 0.000 2.131 24 L HA -0.309 nan 4.340 nan 0.000 0.210 24 L C 1.961 178.740 176.870 -0.151 0.000 1.092 24 L CA 2.593 57.302 54.840 -0.219 0.000 0.759 24 L CB -0.455 41.317 42.059 -0.477 0.000 0.903 24 L HN -0.015 8.043 8.230 -0.287 0.000 0.435 25 R N -1.825 118.585 120.500 -0.149 0.000 2.075 25 R HA -0.306 nan 4.340 nan 0.000 0.226 25 R C 2.371 178.639 176.300 -0.052 0.000 1.114 25 R CA 3.512 59.557 56.100 -0.091 0.000 0.972 25 R CB -0.256 29.994 30.300 -0.084 0.000 0.869 25 R HN -0.206 7.837 8.270 -0.183 0.117 0.437 26 E N -1.504 118.668 120.200 -0.048 0.000 2.209 26 E HA -0.297 nan 4.350 nan 0.000 0.196 26 E C 2.871 179.460 176.600 -0.020 0.000 0.993 26 E CA 2.829 59.213 56.400 -0.026 0.000 0.819 26 E CB -0.502 29.187 29.700 -0.018 0.000 0.745 26 E HN 0.022 8.345 8.360 -0.061 0.000 0.477 27 R N -0.837 119.649 120.500 -0.023 0.000 2.075 27 R HA -0.135 nan 4.340 nan 0.000 0.226 27 R C 1.986 178.279 176.300 -0.013 0.000 1.114 27 R CA 2.011 58.105 56.100 -0.011 0.000 0.972 27 R CB -0.516 29.782 30.300 -0.003 0.000 0.869 27 R HN -0.429 7.695 8.270 -0.036 0.125 0.437 28 L N -3.490 117.724 121.223 -0.016 0.000 2.558 28 L HA -0.026 nan 4.340 nan 0.000 0.225 28 L C -0.208 176.660 176.870 -0.004 0.000 1.128 28 L CA 0.246 55.082 54.840 -0.008 0.000 0.868 28 L CB -0.011 42.049 42.059 0.001 0.000 1.006 28 L HN -0.719 7.496 8.230 -0.025 0.000 0.454 29 R N -1.895 118.600 120.500 -0.008 0.000 2.390 29 R HA 0.039 nan 4.340 nan 0.000 0.291 29 R C 0.320 176.610 176.300 -0.018 0.000 1.070 29 R CA -0.628 55.469 56.100 -0.005 0.000 1.014 29 R CB -0.242 30.057 30.300 -0.003 0.000 1.007 29 R HN -0.826 7.436 8.270 -0.012 0.000 0.466 30 G N 1.649 110.435 108.800 -0.024 0.000 4.110 30 G HA2 0.257 nan 3.960 nan 0.000 0.292 30 G HA3 0.257 nan 3.960 nan 0.000 0.292 30 G C -1.775 173.098 174.900 -0.045 0.000 1.020 30 G CA -0.462 44.610 45.100 -0.047 0.000 0.808 30 G HN 0.782 9.065 8.290 -0.012 0.000 0.474 31 G N -2.149 106.638 108.800 -0.021 0.000 2.337 31 G HA2 -0.076 nan 3.960 nan 0.000 0.298 31 G HA3 -0.076 nan 3.960 nan 0.000 0.298 31 G C -2.974 171.928 174.900 0.004 0.000 1.335 31 G CA 0.049 45.141 45.100 -0.013 0.000 0.875 31 G HN -0.864 7.419 8.290 -0.013 0.000 0.579 32 L N -0.239 120.987 121.223 0.005 0.000 2.401 32 L HA 0.836 nan 4.340 nan 0.000 0.266 32 L C -1.248 175.625 176.870 0.006 0.000 0.991 32 L CA -1.106 53.740 54.840 0.010 0.000 0.818 32 L CB 3.544 45.605 42.059 0.004 0.000 1.321 32 L HN 0.058 8.287 8.230 -0.002 0.000 0.413 33 I N 2.173 122.754 120.570 0.018 0.000 2.529 33 I HA 0.158 nan 4.170 nan 0.000 0.284 33 I C -1.070 175.096 176.117 0.081 0.000 1.088 33 I CA -0.407 60.895 61.300 0.003 0.000 1.062 33 I CB 2.675 40.694 38.000 0.033 0.000 1.218 33 I HN 0.617 8.740 8.210 0.033 0.107 0.442 34 H N 5.917 124.989 119.070 0.004 0.000 2.819 34 H HA -0.217 nan 4.556 nan 0.000 0.315 34 H C -1.029 174.310 175.328 0.018 0.000 1.242 34 H CA 1.510 57.565 56.048 0.013 0.000 1.157 34 H CB -1.738 28.032 29.762 0.014 0.000 1.451 34 H HN 0.670 8.811 8.280 -0.232 0.000 0.430 35 D N -6.823 113.621 120.400 0.074 0.000 3.006 35 D HA -0.349 nan 4.640 nan 0.000 0.208 35 D C -1.052 175.282 176.300 0.056 0.000 1.116 35 D CA 1.663 55.697 54.000 0.057 0.000 0.998 35 D CB -0.570 40.266 40.800 0.061 0.000 1.124 35 D HN 0.299 8.684 8.370 0.024 0.000 0.413 36 I N -1.153 119.456 120.570 0.064 0.000 2.392 36 I HA 0.348 nan 4.170 nan 0.000 0.295 36 I C -2.110 174.027 176.117 0.034 0.000 0.985 36 I CA -2.812 58.518 61.300 0.050 0.000 1.221 36 I CB 1.396 39.427 38.000 0.051 0.000 1.366 36 I HN -0.749 7.332 8.210 0.085 0.180 0.467 37 P HA 0.056 nan 4.420 nan 0.000 0.271 37 P C -2.272 175.043 177.300 0.024 0.000 1.216 37 P CA -0.023 63.090 63.100 0.022 0.000 0.771 37 P CB -0.127 31.585 31.700 0.020 0.000 0.864 38 V N 3.938 123.869 119.914 0.028 0.000 2.735 38 V HA 0.650 nan 4.120 nan 0.000 0.310 38 V C -1.327 174.794 176.094 0.045 0.000 1.061 38 V CA -2.578 59.746 62.300 0.040 0.000 0.913 38 V CB 3.839 35.704 31.823 0.070 0.000 1.005 38 V HN 0.268 8.370 8.190 0.024 0.103 0.428 39 L N 8.311 129.571 121.223 0.062 0.000 2.479 39 L HA 0.245 nan 4.340 nan 0.000 0.270 39 L C -1.597 175.276 176.870 0.004 0.000 1.236 39 L CA -2.033 52.837 54.840 0.049 0.000 0.823 39 L CB -1.312 40.802 42.059 0.091 0.000 1.098 39 L HN 0.488 8.758 8.230 0.067 0.000 0.500 40 P HA -0.012 nan 4.420 nan 0.000 0.269 40 P C -2.033 175.121 177.300 -0.245 0.000 1.209 40 P CA -0.405 62.608 63.100 -0.146 0.000 0.776 40 P CB 0.727 32.355 31.700 -0.119 0.000 0.876 41 D N 0.978 121.085 120.400 -0.488 0.000 2.371 41 D HA 0.014 nan 4.640 nan 0.000 0.256 41 D C 1.159 177.279 176.300 -0.300 0.000 1.193 41 D CA -3.034 50.539 54.000 -0.711 0.000 0.881 41 D CB 0.648 40.871 40.800 -0.963 0.000 1.143 41 D HN 0.076 8.166 8.370 -0.466 0.000 0.473 42 P HA -0.169 nan 4.420 nan 0.000 0.220 42 P C 0.545 177.786 177.300 -0.099 0.000 1.144 42 P CA 1.889 64.929 63.100 -0.101 0.000 0.800 42 P CB -0.038 31.637 31.700 -0.042 0.000 0.772 43 T N -6.067 108.422 114.554 -0.107 0.000 3.043 43 T HA -0.025 nan 4.350 nan 0.000 0.263 43 T C 1.448 176.086 174.700 -0.102 0.000 1.094 43 T CA 2.267 64.316 62.100 -0.086 0.000 1.127 43 T CB -0.389 68.438 68.868 -0.069 0.000 0.905 43 T HN -0.462 7.873 8.240 -0.134 -0.176 0.490 44 T N 3.858 118.328 114.554 -0.141 0.000 3.085 44 T HA 0.002 nan 4.350 nan 0.000 0.263 44 T C -0.768 173.867 174.700 -0.109 0.000 1.127 44 T CA 1.958 63.979 62.100 -0.132 0.000 1.103 44 T CB 0.144 68.908 68.868 -0.173 0.000 0.921 44 T HN -0.093 7.882 8.240 -0.178 0.158 0.510 45 L N -1.994 119.164 121.223 -0.107 0.000 2.323 45 L HA 0.427 nan 4.340 nan 0.000 0.265 45 L C -1.370 175.448 176.870 -0.085 0.000 1.012 45 L CA -2.535 52.247 54.840 -0.097 0.000 0.820 45 L CB 1.488 43.481 42.059 -0.110 0.000 1.334 45 L HN -0.926 7.189 8.230 -0.112 0.048 0.427 46 Q N 0.981 120.735 119.800 -0.077 0.000 2.230 46 Q HA 0.110 nan 4.340 nan 0.000 0.253 46 Q C 0.962 176.924 176.000 -0.064 0.000 0.919 46 Q CA -0.993 54.772 55.803 -0.064 0.000 0.908 46 Q CB 2.310 31.012 28.738 -0.061 0.000 1.245 46 Q HN 0.022 8.246 8.270 -0.078 0.000 0.437 47 E N 7.057 127.235 120.200 -0.038 0.000 2.233 47 E HA -0.464 nan 4.350 nan 0.000 0.210 47 E C 1.537 178.162 176.600 0.042 0.000 1.046 47 E CA 3.539 59.945 56.400 0.011 0.000 0.844 47 E CB -0.055 29.688 29.700 0.073 0.000 0.741 47 E HN 0.880 9.221 8.360 -0.031 0.000 0.465 48 R N -4.765 115.723 120.500 -0.020 0.000 2.237 48 R HA -0.189 nan 4.340 nan 0.000 0.219 48 R C 1.561 177.849 176.300 -0.019 0.000 1.080 48 R CA 2.225 58.289 56.100 -0.059 0.000 0.995 48 R CB -0.457 29.722 30.300 -0.201 0.000 0.875 48 R HN 0.073 8.286 8.270 -0.046 0.030 0.462 49 N N -1.769 116.906 118.700 -0.042 0.000 2.184 49 N HA 0.149 nan 4.740 nan 0.000 0.206 49 N C -0.348 175.109 175.510 -0.088 0.000 1.151 49 N CA 0.627 53.651 53.050 -0.043 0.000 0.878 49 N CB 0.703 39.155 38.487 -0.059 0.000 1.014 49 N HN 0.459 8.640 8.380 -0.060 0.163 0.512 50 R N 0.822 121.218 120.500 -0.173 0.000 2.236 50 R HA -0.200 nan 4.340 nan 0.000 0.208 50 R C -1.134 174.807 176.300 -0.598 0.000 1.036 50 R CA 2.521 58.365 56.100 -0.426 0.000 1.001 50 R CB 0.651 30.586 30.300 -0.609 0.000 0.896 50 R HN -0.770 7.243 8.270 -0.117 0.187 0.464 51 Y N -6.136 114.181 120.300 0.029 0.000 2.536 51 Y HA 0.627 nan 4.550 nan 0.000 0.347 51 Y C -1.522 174.392 175.900 0.024 0.000 1.000 51 Y CA -1.760 56.354 58.100 0.023 0.000 1.051 51 Y CB 3.495 41.956 38.460 0.002 0.000 1.259 51 Y HN -0.732 7.552 8.280 0.062 0.033 0.468 52 I N -5.887 114.791 120.570 0.181 0.000 3.174 52 I HA 0.653 nan 4.170 nan 0.000 0.313 52 I C -2.017 174.174 176.117 0.123 0.000 1.155 52 I CA -2.216 59.159 61.300 0.124 0.000 0.977 52 I CB 4.233 42.291 38.000 0.096 0.000 1.248 52 I HN 0.323 8.658 8.210 0.208 0.000 0.453 53 T N -2.981 111.653 114.554 0.134 0.000 2.893 53 T HA 0.514 nan 4.350 nan 0.000 0.293 53 T C -1.542 173.278 174.700 0.199 0.000 1.027 53 T CA -1.866 60.344 62.100 0.183 0.000 0.988 53 T CB 2.249 71.254 68.868 0.228 0.000 1.043 53 T HN -0.230 8.086 8.240 0.127 0.000 0.461 54 V N 2.312 122.365 119.914 0.231 0.000 2.378 54 V HA 0.510 nan 4.120 nan 0.000 0.288 54 V C -1.510 174.711 176.094 0.211 0.000 1.016 54 V CA -1.091 61.366 62.300 0.261 0.000 0.840 54 V CB 1.334 33.361 31.823 0.339 0.000 0.994 54 V HN 0.267 8.604 8.190 0.244 0.000 0.431 55 E N 7.988 128.290 120.200 0.170 0.000 2.130 55 E HA 0.526 nan 4.350 nan 0.000 0.284 55 E C -1.521 175.121 176.600 0.069 0.000 1.018 55 E CA -1.462 55.005 56.400 0.112 0.000 0.817 55 E CB 1.828 31.582 29.700 0.090 0.000 1.078 55 E HN 0.580 9.049 8.360 0.182 0.000 0.396 56 L N 7.827 129.086 121.223 0.060 0.000 2.297 56 L HA 0.443 nan 4.340 nan 0.000 0.277 56 L C -1.029 175.844 176.870 0.005 0.000 1.040 56 L CA -1.560 53.300 54.840 0.033 0.000 0.867 56 L CB -0.546 41.556 42.059 0.071 0.000 1.244 56 L HN 0.688 8.964 8.230 0.076 0.000 0.433 57 S N 3.474 119.148 115.700 -0.043 0.000 2.616 57 S HA 0.324 nan 4.470 nan 0.000 0.277 57 S C -0.261 174.288 174.600 -0.085 0.000 1.234 57 S CA -0.990 57.176 58.200 -0.057 0.000 1.028 57 S CB 1.419 64.582 63.200 -0.063 0.000 0.988 57 S HN 0.430 8.698 8.310 -0.070 0.000 0.522 58 N N 2.164 120.828 118.700 -0.060 0.000 2.332 58 N HA 0.199 nan 4.740 nan 0.000 0.190 58 N C -0.705 174.769 175.510 -0.060 0.000 1.117 58 N CA 0.839 53.853 53.050 -0.060 0.000 0.883 58 N CB 2.116 40.582 38.487 -0.035 0.000 1.089 58 N HN 0.636 8.991 8.380 -0.042 0.000 0.480 59 S N -2.566 113.103 115.700 -0.051 0.000 2.611 59 S HA 0.187 nan 4.470 nan 0.000 0.268 59 S C -1.259 173.319 174.600 -0.037 0.000 1.156 59 S CA -1.117 57.057 58.200 -0.043 0.000 0.817 59 S CB 1.997 65.179 63.200 -0.030 0.000 1.122 59 S HN -0.596 7.687 8.310 -0.046 0.000 0.466 60 D N -0.530 119.852 120.400 -0.031 0.000 2.403 60 D HA -0.086 nan 4.640 nan 0.000 0.227 60 D C 0.807 177.099 176.300 -0.014 0.000 0.995 60 D CA 1.591 55.578 54.000 -0.022 0.000 0.928 60 D CB -0.680 40.110 40.800 -0.017 0.000 0.887 60 D HN 0.417 8.769 8.370 -0.031 0.000 0.529 61 T N -5.153 109.392 114.554 -0.015 0.000 3.151 61 T HA 0.044 nan 4.350 nan 0.000 0.239 61 T C 0.042 174.737 174.700 -0.009 0.000 0.979 61 T CA -0.155 61.939 62.100 -0.010 0.000 1.194 61 T CB 1.030 69.892 68.868 -0.009 0.000 0.982 61 T HN -0.307 7.832 8.240 -0.019 0.090 0.428 62 E N 4.205 124.398 120.200 -0.013 0.000 2.229 62 E HA 0.123 nan 4.350 nan 0.000 0.283 62 E C -1.665 174.928 176.600 -0.011 0.000 1.030 62 E CA -0.097 56.297 56.400 -0.011 0.000 0.836 62 E CB 0.584 30.276 29.700 -0.014 0.000 1.068 62 E HN -0.335 8.015 8.360 -0.016 0.000 0.401 63 S N 1.750 117.449 115.700 -0.001 0.000 2.707 63 S HA 0.596 nan 4.470 nan 0.000 0.270 63 S C -1.795 172.817 174.600 0.021 0.000 1.031 63 S CA -0.799 57.405 58.200 0.006 0.000 0.866 63 S CB 1.913 65.113 63.200 -0.001 0.000 1.114 63 S HN 0.074 8.386 8.310 0.003 0.000 0.465 64 I N -6.836 113.757 120.570 0.038 0.000 3.145 64 I HA 0.825 nan 4.170 nan 0.000 0.313 64 I C -2.061 174.086 176.117 0.050 0.000 1.122 64 I CA -2.149 59.181 61.300 0.049 0.000 0.987 64 I CB 3.642 41.701 38.000 0.099 0.000 1.236 64 I HN 0.257 8.491 8.210 0.040 0.000 0.453 65 E N -0.762 119.451 120.200 0.020 0.000 2.222 65 E HA 0.719 nan 4.350 nan 0.000 0.267 65 E C -1.545 175.150 176.600 0.158 0.000 0.884 65 E CA -1.628 54.821 56.400 0.081 0.000 0.764 65 E CB 3.629 33.353 29.700 0.040 0.000 1.169 65 E HN -0.147 8.192 8.360 -0.035 0.000 0.413 66 V N -1.930 118.137 119.914 0.255 0.000 2.495 66 V HA 0.867 nan 4.120 nan 0.000 0.298 66 V C -0.774 175.504 176.094 0.307 0.000 1.031 66 V CA -3.485 58.981 62.300 0.278 0.000 0.871 66 V CB 1.381 33.337 31.823 0.222 0.000 0.988 66 V HN 0.550 8.886 8.190 0.243 0.000 0.432 67 G N 5.364 114.335 108.800 0.285 0.000 2.338 67 G HA2 0.593 nan 3.960 nan 0.000 0.295 67 G HA3 0.593 nan 3.960 nan 0.000 0.295 67 G C -2.147 172.847 174.900 0.156 0.000 1.132 67 G CA -0.903 44.270 45.100 0.121 0.000 0.922 67 G HN 0.738 9.097 8.290 0.295 0.107 0.427 68 I N 5.640 126.321 120.570 0.185 0.000 2.404 68 I HA 0.387 nan 4.170 nan 0.000 0.293 68 I C -1.872 174.386 176.117 0.235 0.000 0.992 68 I CA -1.180 60.239 61.300 0.198 0.000 1.149 68 I CB 3.138 41.226 38.000 0.147 0.000 1.315 68 I HN 0.400 8.712 8.210 0.169 0.000 0.446 69 D N 7.018 127.553 120.400 0.224 0.000 2.339 69 D HA 0.176 nan 4.640 nan 0.000 0.241 69 D C 1.055 177.359 176.300 0.007 0.000 1.183 69 D CA -0.970 53.084 54.000 0.091 0.000 0.859 69 D CB 0.896 41.778 40.800 0.137 0.000 1.067 69 D HN 0.040 8.553 8.370 0.237 0.000 0.484 70 V N 0.543 120.422 119.914 -0.059 0.000 2.720 70 V HA -0.070 nan 4.120 nan 0.000 0.256 70 V C 0.494 176.566 176.094 -0.036 0.000 1.082 70 V CA 2.599 64.879 62.300 -0.034 0.000 1.101 70 V CB -0.903 30.890 31.823 -0.050 0.000 0.693 70 V HN 0.090 8.206 8.190 -0.125 0.000 0.479 71 T N -0.098 114.408 114.554 -0.079 0.000 2.881 71 T HA -0.071 nan 4.350 nan 0.000 0.270 71 T C -0.245 174.446 174.700 -0.015 0.000 1.068 71 T CA 3.401 65.465 62.100 -0.062 0.000 1.131 71 T CB 0.134 68.945 68.868 -0.095 0.000 0.871 71 T HN -0.088 8.262 8.240 -0.130 -0.189 0.479 72 N N -3.691 114.998 118.700 -0.019 0.000 1.986 72 N HA 0.061 nan 4.740 nan 0.000 0.227 72 N C -0.460 175.087 175.510 0.061 0.000 1.387 72 N CA -0.177 52.881 53.050 0.014 0.000 0.810 72 N CB 1.286 39.568 38.487 -0.342 0.000 1.140 72 N HN -0.609 7.727 8.380 -0.029 0.027 0.504 73 A N -2.700 120.161 122.820 0.069 0.000 3.153 73 A HA -0.420 nan 4.320 nan 0.000 0.265 73 A C -0.486 177.209 177.584 0.184 0.000 1.212 73 A CA 1.658 53.741 52.037 0.077 0.000 1.018 73 A CB -1.664 17.322 19.000 -0.023 0.000 1.130 73 A HN 0.147 8.327 8.150 0.050 0.000 0.873 74 Y N -2.594 117.719 120.300 0.022 0.000 2.314 74 Y HA -0.120 nan 4.550 nan 0.000 0.334 74 Y C -0.742 175.191 175.900 0.055 0.000 1.266 74 Y CA -1.317 56.787 58.100 0.006 0.000 1.391 74 Y CB 1.273 39.768 38.460 0.058 0.000 1.306 74 Y HN -0.151 8.579 8.280 0.204 -0.328 0.558 75 V N 0.413 120.419 119.914 0.154 0.000 2.407 75 V HA 0.275 nan 4.120 nan 0.000 0.278 75 V C -0.245 175.954 176.094 0.174 0.000 1.037 75 V CA 0.229 62.612 62.300 0.138 0.000 0.900 75 V CB -0.092 31.782 31.823 0.085 0.000 0.983 75 V HN 0.313 8.512 8.190 0.016 0.000 0.459 76 V N -0.658 119.372 119.914 0.192 0.000 3.572 76 V HA 0.631 nan 4.120 nan 0.000 0.260 76 V C -1.376 174.729 176.094 0.019 0.000 1.324 76 V CA -0.323 62.108 62.300 0.217 0.000 1.068 76 V CB 1.980 33.953 31.823 0.250 0.000 0.837 76 V HN 0.983 9.271 8.190 0.163 0.000 0.450 77 A N -1.326 121.432 122.820 -0.102 0.000 2.612 77 A HA 0.820 nan 4.320 nan 0.000 0.293 77 A C -3.323 174.240 177.584 -0.035 0.000 1.075 77 A CA -0.004 51.817 52.037 -0.360 0.000 0.680 77 A CB 2.501 20.774 19.000 -1.211 0.000 1.279 77 A HN -0.761 7.394 8.150 0.008 0.000 0.411 78 Y N -2.116 118.095 120.300 -0.148 0.000 2.524 78 Y HA 0.919 nan 4.550 nan 0.000 0.347 78 Y C -3.015 172.704 175.900 -0.300 0.000 1.005 78 Y CA -2.603 55.406 58.100 -0.151 0.000 1.025 78 Y CB 3.878 42.210 38.460 -0.212 0.000 1.275 78 Y HN 0.514 8.523 8.280 -0.452 0.000 0.460 79 R N 1.387 121.697 120.500 -0.318 0.000 2.686 79 R HA 0.804 nan 4.340 nan 0.000 0.286 79 R C -2.578 173.637 176.300 -0.141 0.000 0.969 79 R CA -2.033 53.742 56.100 -0.543 0.000 0.898 79 R CB 4.483 33.909 30.300 -1.456 0.000 1.183 79 R HN 0.806 8.986 8.270 -0.150 0.000 0.456 80 A N 6.218 129.015 122.820 -0.038 0.000 2.569 80 A HA 0.387 nan 4.320 nan 0.000 0.282 80 A C -1.469 176.116 177.584 0.002 0.000 1.165 80 A CA -0.791 51.270 52.037 0.040 0.000 0.747 80 A CB 1.201 20.294 19.000 0.154 0.000 1.215 80 A HN 0.811 8.815 8.150 -0.068 0.105 0.431 81 G N 3.054 111.837 108.800 -0.030 0.000 2.527 81 G HA2 -0.239 nan 3.960 nan 0.000 0.268 81 G HA3 -0.239 nan 3.960 nan 0.000 0.268 81 G C 0.143 175.016 174.900 -0.046 0.000 1.175 81 G CA 0.687 45.772 45.100 -0.024 0.000 0.962 81 G HN 0.114 8.379 8.290 -0.040 0.000 0.560 82 T N -0.315 114.223 114.554 -0.027 0.000 3.256 82 T HA 0.070 nan 4.350 nan 0.000 0.237 82 T C -1.167 173.508 174.700 -0.041 0.000 0.908 82 T CA -0.263 61.817 62.100 -0.033 0.000 0.966 82 T CB -1.367 67.491 68.868 -0.016 0.000 1.134 82 T HN 0.246 8.480 8.240 -0.011 0.000 0.573 83 Q N -0.359 119.393 119.800 -0.079 0.000 2.271 83 Q HA 0.464 nan 4.340 nan 0.000 0.268 83 Q C -1.949 173.856 176.000 -0.325 0.000 1.021 83 Q CA -0.963 54.750 55.803 -0.149 0.000 0.802 83 Q CB 3.556 32.253 28.738 -0.068 0.000 1.282 83 Q HN -0.153 7.970 8.270 -0.094 0.090 0.431 84 S N 1.084 116.518 115.700 -0.443 0.000 2.542 84 S HA 0.920 nan 4.470 nan 0.000 0.293 84 S C -1.291 172.866 174.600 -0.739 0.000 1.089 84 S CA -1.947 55.964 58.200 -0.481 0.000 0.961 84 S CB 2.696 65.864 63.200 -0.053 0.000 1.062 84 S HN 0.312 8.442 8.310 -0.299 0.000 0.483 85 Y N -0.436 119.574 120.300 -0.482 0.000 2.391 85 Y HA 0.541 nan 4.550 nan 0.000 0.341 85 Y C -1.479 174.207 175.900 -0.356 0.000 0.965 85 Y CA -1.561 56.321 58.100 -0.364 0.000 1.067 85 Y CB 3.038 41.027 38.460 -0.785 0.000 1.199 85 Y HN 0.633 8.517 8.280 -0.659 0.000 0.450 86 F N 0.787 120.683 119.950 -0.089 0.000 2.436 86 F HA 0.545 nan 4.527 nan 0.000 0.340 86 F C -0.736 175.020 175.800 -0.073 0.000 1.113 86 F CA -1.652 56.313 58.000 -0.059 0.000 1.022 86 F CB 2.039 40.992 39.000 -0.078 0.000 1.128 86 F HN 0.893 9.411 8.300 0.363 0.000 0.466 87 L N 1.621 122.892 121.223 0.079 0.000 2.483 87 L HA -0.156 nan 4.340 nan 0.000 0.275 87 L C 1.366 178.236 176.870 -0.000 0.000 1.220 87 L CA 1.021 55.891 54.840 0.049 0.000 0.833 87 L CB 0.112 42.373 42.059 0.336 0.000 1.102 87 L HN 0.852 9.009 8.230 0.074 0.118 0.490 88 R N 3.745 124.194 120.500 -0.085 0.000 2.249 88 R HA -0.311 nan 4.340 nan 0.000 0.230 88 R C -0.175 175.975 176.300 -0.249 0.000 1.121 88 R CA 2.285 58.315 56.100 -0.116 0.000 0.997 88 R CB -0.043 30.211 30.300 -0.076 0.000 0.867 88 R HN 0.406 8.492 8.270 -0.154 0.092 0.465 89 D N -3.385 116.626 120.400 -0.649 0.000 2.650 89 D HA 0.063 nan 4.640 nan 0.000 0.265 89 D C -1.470 174.224 176.300 -1.009 0.000 1.339 89 D CA -0.442 52.943 54.000 -1.024 0.000 0.816 89 D CB 0.767 40.925 40.800 -1.070 0.000 1.091 89 D HN -0.061 7.907 8.370 -0.594 0.046 0.483 90 A N 0.345 122.906 122.820 -0.431 0.000 2.407 90 A HA 0.111 nan 4.320 nan 0.000 0.248 90 A C -1.809 175.764 177.584 -0.019 0.000 1.082 90 A CA -1.240 50.780 52.037 -0.029 0.000 0.785 90 A CB -0.171 18.926 19.000 0.162 0.000 1.020 90 A HN -0.697 7.283 8.150 -0.284 0.000 0.489 91 P HA -0.011 nan 4.420 nan 0.000 0.270 91 P C 0.482 177.813 177.300 0.052 0.000 1.221 91 P CA -0.201 62.954 63.100 0.090 0.000 0.788 91 P CB 0.529 32.354 31.700 0.208 0.000 0.904 92 S N 1.182 116.896 115.700 0.023 0.000 2.382 92 S HA -0.238 nan 4.470 nan 0.000 0.228 92 S C 1.316 175.906 174.600 -0.018 0.000 1.027 92 S CA 3.133 61.324 58.200 -0.015 0.000 0.991 92 S CB -0.226 62.965 63.200 -0.015 0.000 0.823 92 S HN 0.467 8.793 8.310 0.027 0.000 0.469 93 S N -0.851 114.878 115.700 0.049 0.000 2.603 93 S HA 0.018 nan 4.470 nan 0.000 0.229 93 S C 0.784 175.389 174.600 0.009 0.000 0.972 93 S CA 0.334 58.573 58.200 0.065 0.000 0.935 93 S CB 0.114 63.410 63.200 0.158 0.000 0.769 93 S HN 0.049 8.413 8.310 0.090 0.000 0.536 94 A N 2.197 124.978 122.820 -0.066 0.000 1.848 94 A HA -0.360 nan 4.320 nan 0.000 0.217 94 A C 1.830 179.263 177.584 -0.253 0.000 1.220 94 A CA 2.924 54.796 52.037 -0.275 0.000 0.645 94 A CB -0.787 18.220 19.000 0.013 0.000 0.842 94 A HN -0.488 7.477 8.150 0.004 0.188 0.451 95 S N -2.168 113.272 115.700 -0.434 0.000 2.465 95 S HA -0.297 nan 4.470 nan 0.000 0.241 95 S C 0.616 175.058 174.600 -0.264 0.000 1.000 95 S CA 2.458 60.298 58.200 -0.599 0.000 0.964 95 S CB -0.607 62.101 63.200 -0.821 0.000 0.763 95 S HN 0.236 8.264 8.310 -0.471 0.000 0.512 96 D N 0.823 121.134 120.400 -0.148 0.000 2.144 96 D HA -0.146 nan 4.640 nan 0.000 0.200 96 D C -0.454 175.897 176.300 0.085 0.000 0.978 96 D CA 3.512 57.496 54.000 -0.027 0.000 0.833 96 D CB 0.345 41.155 40.800 0.017 0.000 0.961 96 D HN -0.498 7.601 8.370 -0.151 0.181 0.470 97 Y N -2.910 117.332 120.300 -0.097 0.000 2.742 97 Y HA 0.007 nan 4.550 nan 0.000 0.248 97 Y C -1.262 174.547 175.900 -0.151 0.000 1.132 97 Y CA -0.204 57.853 58.100 -0.072 0.000 1.142 97 Y CB 0.863 39.323 38.460 -0.001 0.000 1.222 97 Y HN -0.772 7.510 8.280 0.004 0.000 0.575 98 L N 0.173 121.210 121.223 -0.309 0.000 2.292 98 L HA 0.036 nan 4.340 nan 0.000 0.196 98 L C -0.178 176.281 176.870 -0.685 0.000 1.246 98 L CA 0.797 55.291 54.840 -0.577 0.000 0.864 98 L CB 0.505 42.266 42.059 -0.496 0.000 1.044 98 L HN -0.672 7.437 8.230 -0.202 0.000 0.504 99 F N -3.295 116.677 119.950 0.036 0.000 2.434 99 F HA 0.192 nan 4.527 nan 0.000 0.316 99 F C 0.396 176.155 175.800 -0.068 0.000 1.222 99 F CA -2.074 55.904 58.000 -0.038 0.000 1.207 99 F CB -1.531 37.456 39.000 -0.022 0.000 1.466 99 F HN -0.262 8.156 8.300 0.197 0.000 0.545 100 T N 4.093 118.614 114.554 -0.055 0.000 2.620 100 T HA -0.297 nan 4.350 nan 0.000 0.267 100 T C 1.462 176.137 174.700 -0.043 0.000 1.044 100 T CA 4.464 66.505 62.100 -0.098 0.000 1.161 100 T CB 0.111 68.839 68.868 -0.233 0.000 0.862 100 T HN -0.606 7.444 8.240 -0.199 0.070 0.438 101 G N 1.079 109.866 108.800 -0.022 0.000 3.939 101 G HA2 0.203 nan 3.960 nan 0.000 0.268 101 G HA3 0.203 nan 3.960 nan 0.000 0.268 101 G C -1.440 173.457 174.900 -0.006 0.000 1.172 101 G CA -0.402 44.690 45.100 -0.014 0.000 1.614 101 G HN 0.159 8.438 8.290 -0.018 0.000 0.639 102 T N 0.546 115.094 114.554 -0.010 0.000 2.853 102 T HA 0.151 nan 4.350 nan 0.000 0.311 102 T C -1.800 172.868 174.700 -0.053 0.000 1.307 102 T CA 0.098 62.187 62.100 -0.019 0.000 1.019 102 T CB 3.289 72.165 68.868 0.013 0.000 1.264 102 T HN -0.813 7.361 8.240 -0.020 0.054 0.497 103 D N 4.735 125.091 120.400 -0.073 0.000 2.352 103 D HA 0.193 nan 4.640 nan 0.000 0.245 103 D C -0.802 175.365 176.300 -0.222 0.000 1.224 103 D CA -0.266 53.637 54.000 -0.162 0.000 0.879 103 D CB 0.375 41.098 40.800 -0.127 0.000 1.057 103 D HN -0.022 8.319 8.370 -0.048 0.000 0.491 104 Q N 2.122 121.769 119.800 -0.255 0.000 2.259 104 Q HA 0.399 nan 4.340 nan 0.000 0.249 104 Q C -0.612 175.170 176.000 -0.363 0.000 0.914 104 Q CA -0.401 55.296 55.803 -0.176 0.000 0.904 104 Q CB 2.206 30.833 28.738 -0.185 0.000 1.213 104 Q HN 0.265 8.386 8.270 -0.248 0.000 0.428 105 H N 1.384 120.336 119.070 -0.198 0.000 2.928 105 H HA 0.306 nan 4.556 nan 0.000 0.371 105 H C -1.413 173.904 175.328 -0.017 0.000 1.186 105 H CA -2.063 53.903 56.048 -0.137 0.000 1.134 105 H CB 4.072 33.733 29.762 -0.167 0.000 1.824 105 H HN 0.446 8.757 8.280 0.052 0.000 0.554 106 S N 0.417 116.194 115.700 0.128 0.000 2.525 106 S HA 0.725 nan 4.470 nan 0.000 0.290 106 S C -0.636 174.015 174.600 0.085 0.000 1.152 106 S CA -0.733 57.519 58.200 0.087 0.000 1.072 106 S CB 1.134 64.346 63.200 0.020 0.000 1.027 106 S HN 0.291 8.667 8.310 0.110 0.000 0.500 107 L N 1.679 122.891 121.223 -0.019 0.000 2.375 107 L HA 0.480 nan 4.340 nan 0.000 0.268 107 L C -0.984 175.761 176.870 -0.208 0.000 1.058 107 L CA -2.537 52.205 54.840 -0.163 0.000 0.803 107 L CB 0.840 42.610 42.059 -0.483 0.000 1.212 107 L HN 0.445 8.653 8.230 -0.036 0.000 0.451 108 P HA 0.093 nan 4.420 nan 0.000 0.254 108 P C -2.261 175.125 177.300 0.144 0.000 1.494 108 P CA 0.060 63.228 63.100 0.114 0.000 0.961 108 P CB -0.067 31.835 31.700 0.338 0.000 1.493 109 F N -6.886 113.027 119.950 -0.061 0.000 2.662 109 F HA 0.446 nan 4.527 nan 0.000 0.312 109 F C -2.293 173.447 175.800 -0.101 0.000 1.113 109 F CA -2.973 54.831 58.000 -0.327 0.000 0.951 109 F CB 2.165 40.527 39.000 -1.063 0.000 1.344 109 F HN -1.055 6.612 8.300 -0.941 0.068 0.462 110 Y N 1.843 122.091 120.300 -0.086 0.000 2.545 110 Y HA 0.269 nan 4.550 nan 0.000 0.324 110 Y C -1.098 174.800 175.900 -0.003 0.000 1.220 110 Y CA -1.947 56.112 58.100 -0.069 0.000 1.290 110 Y CB 3.112 41.546 38.460 -0.043 0.000 1.355 110 Y HN 0.483 9.152 8.280 0.106 -0.325 0.516 111 G N -1.161 107.258 108.800 -0.635 0.000 3.332 111 G HA2 -0.068 nan 3.960 nan 0.000 0.242 111 G HA3 -0.068 nan 3.960 nan 0.000 0.242 111 G C -1.396 173.059 174.900 -0.742 0.000 1.276 111 G CA -0.187 44.559 45.100 -0.589 0.000 0.988 111 G HN 0.354 7.834 8.290 -1.350 0.000 0.517 112 T N -0.090 114.116 114.554 -0.581 0.000 2.832 112 T HA 0.034 nan 4.350 nan 0.000 0.296 112 T C -0.479 174.079 174.700 -0.237 0.000 0.968 112 T CA -0.874 60.965 62.100 -0.434 0.000 1.107 112 T CB 0.529 69.298 68.868 -0.165 0.000 0.916 112 T HN -0.783 7.068 8.240 -0.416 0.140 0.517 113 Y N 6.527 126.743 120.300 -0.141 0.000 2.526 113 Y HA -0.172 nan 4.550 nan 0.000 0.330 113 Y C 1.068 176.943 175.900 -0.041 0.000 1.156 113 Y CA 0.807 58.859 58.100 -0.078 0.000 1.419 113 Y CB -0.162 38.265 38.460 -0.056 0.000 1.250 113 Y HN 0.437 8.402 8.280 -0.525 0.000 0.540 114 G N 4.774 113.656 108.800 0.137 0.000 3.151 114 G HA2 -0.335 nan 3.960 nan 0.000 0.197 114 G HA3 -0.335 nan 3.960 nan 0.000 0.197 114 G C -0.224 174.728 174.900 0.087 0.000 1.682 114 G CA 0.206 45.365 45.100 0.098 0.000 1.205 114 G HN 0.067 8.528 8.290 0.139 -0.087 0.510 115 D N 3.684 124.098 120.400 0.023 0.000 2.120 115 D HA 0.080 nan 4.640 nan 0.000 0.202 115 D C 1.803 178.004 176.300 -0.164 0.000 0.972 115 D CA 2.423 56.368 54.000 -0.091 0.000 0.837 115 D CB 0.430 41.134 40.800 -0.161 0.000 0.989 115 D HN -0.683 7.644 8.370 0.007 0.047 0.469 116 L N -1.468 119.696 121.223 -0.099 0.000 2.017 116 L HA -0.401 nan 4.340 nan 0.000 0.208 116 L C 1.907 178.807 176.870 0.049 0.000 1.073 116 L CA 4.032 58.822 54.840 -0.083 0.000 0.745 116 L CB -0.115 41.954 42.059 0.016 0.000 0.894 116 L HN 0.267 8.459 8.230 -0.064 0.000 0.432 117 E N -3.372 116.883 120.200 0.091 0.000 2.150 117 E HA -0.342 nan 4.350 nan 0.000 0.193 117 E C 1.657 178.329 176.600 0.120 0.000 0.985 117 E CA 2.407 58.861 56.400 0.089 0.000 0.814 117 E CB -0.556 29.183 29.700 0.065 0.000 0.752 117 E HN 0.084 8.587 8.360 0.097 -0.084 0.466 118 R N -1.287 119.333 120.500 0.198 0.000 2.073 118 R HA -0.259 nan 4.340 nan 0.000 0.234 118 R C 0.997 177.451 176.300 0.257 0.000 1.134 118 R CA 2.535 58.779 56.100 0.242 0.000 0.952 118 R CB 0.050 30.638 30.300 0.479 0.000 0.850 118 R HN -0.369 7.804 8.270 0.190 0.211 0.433 119 W N -3.950 117.283 121.300 -0.112 0.000 2.381 119 W HA -0.240 nan 4.660 nan 0.000 0.321 119 W C 0.251 176.781 176.519 0.018 0.000 1.196 119 W CA 0.879 58.159 57.345 -0.108 0.000 1.304 119 W CB 0.725 29.983 29.460 -0.337 0.000 1.166 119 W HN -0.576 8.042 8.180 0.730 0.000 0.473 120 A N -3.088 119.867 122.820 0.227 0.000 2.410 120 A HA 0.002 nan 4.320 nan 0.000 0.292 120 A C 0.183 177.873 177.584 0.178 0.000 1.232 120 A CA -0.064 52.056 52.037 0.137 0.000 0.893 120 A CB -0.443 18.590 19.000 0.056 0.000 1.131 120 A HN -0.105 8.172 8.150 0.212 0.000 0.530 121 H N 3.300 122.357 119.070 -0.021 0.000 2.565 121 H HA -0.223 nan 4.556 nan 0.000 0.285 121 H C -0.139 175.176 175.328 -0.023 0.000 1.064 121 H CA 1.054 57.088 56.048 -0.023 0.000 1.196 121 H CB -1.192 28.544 29.762 -0.043 0.000 1.332 121 H HN 0.556 9.035 8.280 0.333 0.000 0.621 122 Q N -2.691 117.155 119.800 0.076 0.000 2.195 122 Q HA 0.231 nan 4.340 nan 0.000 0.250 122 Q C -1.309 174.691 176.000 -0.001 0.000 0.988 122 Q CA -1.184 54.629 55.803 0.018 0.000 0.911 122 Q CB 2.769 31.497 28.738 -0.016 0.000 1.258 122 Q HN -0.755 7.436 8.270 0.073 0.123 0.475 123 S N -1.280 114.405 115.700 -0.026 0.000 2.704 123 S HA 0.355 nan 4.470 nan 0.000 0.305 123 S C 1.049 175.600 174.600 -0.083 0.000 1.107 123 S CA -1.787 56.385 58.200 -0.047 0.000 0.993 123 S CB 2.429 65.603 63.200 -0.044 0.000 1.110 123 S HN 0.191 8.774 8.310 -0.030 -0.290 0.534 124 R N 3.498 123.920 120.500 -0.131 0.000 2.103 124 R HA -0.407 nan 4.340 nan 0.000 0.242 124 R C 2.404 178.622 176.300 -0.136 0.000 1.142 124 R CA 4.412 60.404 56.100 -0.180 0.000 0.960 124 R CB -0.070 30.048 30.300 -0.303 0.000 0.858 124 R HN 0.081 8.521 8.270 -0.140 -0.255 0.439 125 Q N -2.682 117.057 119.800 -0.103 0.000 2.364 125 Q HA -0.224 nan 4.340 nan 0.000 0.209 125 Q C 1.270 177.229 176.000 -0.068 0.000 0.977 125 Q CA 2.519 58.279 55.803 -0.072 0.000 0.885 125 Q CB -1.233 27.476 28.738 -0.049 0.000 0.941 125 Q HN 0.318 8.521 8.270 -0.102 0.006 0.464 126 Q N -3.306 116.449 119.800 -0.074 0.000 2.396 126 Q HA 0.004 nan 4.340 nan 0.000 0.220 126 Q C 0.133 176.078 176.000 -0.091 0.000 0.900 126 Q CA 0.450 56.211 55.803 -0.070 0.000 0.925 126 Q CB 1.526 30.231 28.738 -0.054 0.000 1.065 126 Q HN -0.383 7.640 8.270 -0.080 0.199 0.535 127 I N 2.930 123.435 120.570 -0.108 0.000 2.322 127 I HA 0.126 nan 4.170 nan 0.000 0.292 127 I C -1.888 174.123 176.117 -0.177 0.000 1.060 127 I CA -2.648 58.575 61.300 -0.128 0.000 1.309 127 I CB 0.053 37.985 38.000 -0.113 0.000 1.415 127 I HN -0.800 7.233 8.210 -0.108 0.113 0.492 128 P HA 0.313 nan 4.420 nan 0.000 0.274 128 P C -1.841 175.275 177.300 -0.308 0.000 1.231 128 P CA -0.522 62.427 63.100 -0.252 0.000 0.790 128 P CB 0.795 32.389 31.700 -0.175 0.000 0.951 129 L N -0.294 120.624 121.223 -0.508 0.000 2.301 129 L HA 0.617 nan 4.340 nan 0.000 0.264 129 L C -0.947 175.727 176.870 -0.326 0.000 1.016 129 L CA -1.078 53.488 54.840 -0.456 0.000 0.821 129 L CB 3.556 45.221 42.059 -0.657 0.000 1.346 129 L HN 0.551 8.246 8.230 -0.716 0.105 0.429 130 G N -3.574 105.141 108.800 -0.141 0.000 2.368 130 G HA2 -0.122 nan 3.960 nan 0.000 0.302 130 G HA3 -0.122 nan 3.960 nan 0.000 0.302 130 G C -1.042 173.850 174.900 -0.014 0.000 1.329 130 G CA 0.075 45.157 45.100 -0.031 0.000 0.935 130 G HN -0.601 7.617 8.290 -0.121 0.000 0.590 131 L N 0.014 121.245 121.223 0.012 0.000 2.191 131 L HA -0.243 nan 4.340 nan 0.000 0.212 131 L C 1.018 177.902 176.870 0.024 0.000 1.103 131 L CA 2.921 57.785 54.840 0.040 0.000 0.769 131 L CB 0.031 42.120 42.059 0.050 0.000 0.908 131 L HN 0.524 8.763 8.230 0.015 0.000 0.438 132 Q N -1.748 118.053 119.800 0.003 0.000 2.123 132 Q HA -0.254 nan 4.340 nan 0.000 0.199 132 Q C 1.983 177.982 176.000 -0.002 0.000 0.966 132 Q CA 2.972 58.772 55.803 -0.005 0.000 0.845 132 Q CB -1.254 27.470 28.738 -0.023 0.000 0.907 132 Q HN 0.168 8.406 8.270 -0.003 0.031 0.439 133 A N -0.973 121.833 122.820 -0.022 0.000 2.067 133 A HA -0.075 nan 4.320 nan 0.000 0.217 133 A C 2.135 179.727 177.584 0.013 0.000 1.156 133 A CA 2.151 54.178 52.037 -0.017 0.000 0.683 133 A CB -0.911 18.045 19.000 -0.074 0.000 0.808 133 A HN -0.511 7.617 8.150 -0.037 0.000 0.455 134 L N -1.182 120.048 121.223 0.011 0.000 2.023 134 L HA -0.258 nan 4.340 nan 0.000 0.205 134 L C 1.679 178.557 176.870 0.013 0.000 1.073 134 L CA 3.198 58.053 54.840 0.025 0.000 0.745 134 L CB -0.339 41.764 42.059 0.073 0.000 0.900 134 L HN -0.309 7.904 8.230 0.008 0.022 0.435 135 T N 1.366 115.935 114.554 0.025 0.000 2.737 135 T HA -0.405 nan 4.350 nan 0.000 0.269 135 T C 1.957 176.662 174.700 0.009 0.000 1.040 135 T CA 5.245 67.352 62.100 0.013 0.000 1.142 135 T CB -0.710 68.168 68.868 0.016 0.000 0.861 135 T HN -0.016 8.242 8.240 0.031 0.000 0.456 136 H N 1.520 120.551 119.070 -0.066 0.000 2.395 136 H HA -0.162 nan 4.556 nan 0.000 0.299 136 H C 1.655 176.912 175.328 -0.118 0.000 1.070 136 H CA 3.940 59.939 56.048 -0.082 0.000 1.356 136 H CB -0.022 29.677 29.762 -0.106 0.000 1.401 136 H HN -0.433 7.900 8.280 0.106 0.011 0.524 137 G N 0.300 108.894 108.800 -0.345 0.000 2.421 137 G HA2 -0.315 nan 3.960 nan 0.000 0.216 137 G HA3 -0.315 nan 3.960 nan 0.000 0.216 137 G C 1.365 176.022 174.900 -0.405 0.000 1.171 137 G CA 1.854 46.635 45.100 -0.531 0.000 0.775 137 G HN -0.675 7.453 8.290 -0.122 0.089 0.543 138 I N 1.163 121.633 120.570 -0.167 0.000 2.264 138 I HA -0.589 nan 4.170 nan 0.000 0.248 138 I C 2.111 178.184 176.117 -0.072 0.000 1.111 138 I CA 3.976 65.240 61.300 -0.061 0.000 1.382 138 I CB -0.320 37.668 38.000 -0.020 0.000 1.060 138 I HN 0.173 8.309 8.210 -0.123 0.000 0.418 139 S N 0.162 115.796 115.700 -0.110 0.000 2.371 139 S HA -0.241 nan 4.470 nan 0.000 0.224 139 S C 1.739 176.280 174.600 -0.098 0.000 1.029 139 S CA 3.826 61.980 58.200 -0.077 0.000 0.978 139 S CB -0.288 62.891 63.200 -0.036 0.000 0.833 139 S HN -0.432 7.721 8.310 -0.126 0.081 0.466 140 F N 3.935 123.643 119.950 -0.403 0.000 2.075 140 F HA -0.379 nan 4.527 nan 0.000 0.297 140 F C 1.194 176.905 175.800 -0.149 0.000 1.113 140 F CA 3.653 61.420 58.000 -0.387 0.000 1.218 140 F CB 0.135 38.690 39.000 -0.742 0.000 0.984 140 F HN 0.273 8.268 8.300 -0.324 0.111 0.472 141 F N -3.493 116.264 119.950 -0.322 0.000 2.186 141 F HA -0.289 nan 4.527 nan 0.000 0.299 141 F C 2.968 178.618 175.800 -0.251 0.000 1.090 141 F CA 1.946 59.704 58.000 -0.405 0.000 1.307 141 F CB -0.909 37.837 39.000 -0.424 0.000 1.019 141 F HN 0.109 8.233 8.300 -0.292 0.000 0.489 142 R N -0.119 120.403 120.500 0.037 0.000 2.061 142 R HA -0.220 nan 4.340 nan 0.000 0.230 142 R C 1.647 177.925 176.300 -0.036 0.000 1.140 142 R CA 2.238 58.345 56.100 0.012 0.000 0.940 142 R CB -0.539 29.762 30.300 0.003 0.000 0.839 142 R HN -0.369 7.917 8.270 0.026 0.000 0.429 143 S N -2.667 112.989 115.700 -0.073 0.000 2.461 143 S HA -0.193 nan 4.470 nan 0.000 0.249 143 S C 0.181 174.715 174.600 -0.109 0.000 1.012 143 S CA 1.980 60.130 58.200 -0.083 0.000 0.982 143 S CB 0.308 63.457 63.200 -0.085 0.000 0.764 143 S HN -0.327 7.938 8.310 -0.074 0.000 0.506 144 G N -1.086 107.622 108.800 -0.154 0.000 2.226 144 G HA2 -0.238 nan 3.960 nan 0.000 0.176 144 G HA3 -0.238 nan 3.960 nan 0.000 0.176 144 G C -0.454 174.271 174.900 -0.292 0.000 1.042 144 G CA -0.440 44.569 45.100 -0.151 0.000 0.732 144 G HN -0.940 7.063 8.290 -0.163 0.189 0.494 145 G N -0.567 107.894 108.800 -0.565 0.000 2.225 145 G HA2 -0.297 nan 3.960 nan 0.000 0.245 145 G HA3 -0.297 nan 3.960 nan 0.000 0.245 145 G C -0.651 173.935 174.900 -0.524 0.000 1.249 145 G CA -0.431 43.947 45.100 -1.202 0.000 0.919 145 G HN -0.287 7.712 8.290 -0.485 0.000 0.486 146 N N 2.685 121.252 118.700 -0.221 0.000 2.382 146 N HA -0.046 nan 4.740 nan 0.000 0.200 146 N C -0.084 175.520 175.510 0.157 0.000 1.122 146 N CA 0.315 53.352 53.050 -0.021 0.000 0.870 146 N CB 1.364 39.848 38.487 -0.005 0.000 1.176 146 N HN 0.181 8.452 8.380 -0.182 0.000 0.474 147 D N 1.493 122.073 120.400 0.300 0.000 2.458 147 D HA -0.049 nan 4.640 nan 0.000 0.243 147 D C 0.591 177.106 176.300 0.359 0.000 1.146 147 D CA 0.700 54.890 54.000 0.317 0.000 0.877 147 D CB 0.749 41.739 40.800 0.316 0.000 1.176 147 D HN -0.141 8.432 8.370 0.338 0.000 0.461 148 N N 6.120 124.986 118.700 0.276 0.000 2.300 148 N HA -0.239 nan 4.740 nan 0.000 0.179 148 N C 1.686 177.333 175.510 0.228 0.000 1.016 148 N CA 2.661 55.913 53.050 0.336 0.000 0.876 148 N CB 0.325 39.044 38.487 0.386 0.000 0.979 148 N HN 0.478 8.988 8.380 0.215 0.000 0.432 149 E N 0.775 121.047 120.200 0.120 0.000 2.031 149 E HA -0.284 nan 4.350 nan 0.000 0.193 149 E C 1.882 178.492 176.600 0.017 0.000 0.994 149 E CA 3.586 60.016 56.400 0.051 0.000 0.800 149 E CB -0.046 29.636 29.700 -0.030 0.000 0.752 149 E HN -0.624 7.985 8.360 0.104 -0.187 0.447 150 E N -1.933 118.234 120.200 -0.055 0.000 2.347 150 E HA -0.197 nan 4.350 nan 0.000 0.196 150 E C 2.022 178.516 176.600 -0.175 0.000 1.008 150 E CA 2.050 58.261 56.400 -0.315 0.000 0.852 150 E CB -0.172 29.033 29.700 -0.825 0.000 0.783 150 E HN -0.510 8.115 8.360 -0.006 -0.269 0.505 151 K N 0.267 120.857 120.400 0.318 0.000 2.044 151 K HA -0.191 nan 4.320 nan 0.000 0.204 151 K C 1.901 178.757 176.600 0.427 0.000 1.049 151 K CA 3.099 59.806 56.287 0.701 0.000 0.945 151 K CB -0.120 32.802 32.500 0.702 0.000 0.724 151 K HN -0.504 7.813 8.250 0.329 0.130 0.440 152 A N -1.686 121.240 122.820 0.176 0.000 1.933 152 A HA -0.251 nan 4.320 nan 0.000 0.218 152 A C 2.068 179.686 177.584 0.056 0.000 1.175 152 A CA 3.027 55.068 52.037 0.008 0.000 0.628 152 A CB -0.773 18.125 19.000 -0.170 0.000 0.814 152 A HN -0.403 7.835 8.150 0.146 0.000 0.444 153 R N -2.909 117.602 120.500 0.019 0.000 2.092 153 R HA -0.224 nan 4.340 nan 0.000 0.231 153 R C 1.860 178.137 176.300 -0.040 0.000 1.119 153 R CA 3.294 59.378 56.100 -0.028 0.000 0.970 153 R CB 0.286 30.533 30.300 -0.089 0.000 0.864 153 R HN -0.161 8.029 8.270 0.010 0.086 0.440 154 T N -1.944 112.564 114.554 -0.075 0.000 3.088 154 T HA 0.024 nan 4.350 nan 0.000 0.259 154 T C 2.010 176.736 174.700 0.043 0.000 1.122 154 T CA 2.651 64.666 62.100 -0.142 0.000 1.095 154 T CB -0.727 67.800 68.868 -0.569 0.000 0.930 154 T HN -0.426 7.687 8.240 -0.071 0.084 0.508 155 L N 1.745 123.077 121.223 0.181 0.000 2.131 155 L HA -0.199 nan 4.340 nan 0.000 0.206 155 L C 1.378 178.329 176.870 0.135 0.000 1.087 155 L CA 3.158 58.125 54.840 0.212 0.000 0.767 155 L CB -0.312 41.895 42.059 0.246 0.000 0.917 155 L HN -0.473 7.732 8.230 0.193 0.141 0.441 156 I N -0.841 119.798 120.570 0.115 0.000 2.208 156 I HA -0.595 nan 4.170 nan 0.000 0.245 156 I C 1.815 177.982 176.117 0.085 0.000 1.097 156 I CA 4.459 65.839 61.300 0.134 0.000 1.363 156 I CB -0.608 37.435 38.000 0.073 0.000 1.051 156 I HN -0.728 7.542 8.210 0.101 0.000 0.413 157 V N -0.216 119.716 119.914 0.030 0.000 2.261 157 V HA -0.476 nan 4.120 nan 0.000 0.246 157 V C 1.882 178.007 176.094 0.051 0.000 1.047 157 V CA 4.608 66.909 62.300 0.001 0.000 1.015 157 V CB -0.701 31.103 31.823 -0.031 0.000 0.642 157 V HN -0.776 7.425 8.190 0.019 0.000 0.446 158 I N -0.856 119.762 120.570 0.079 0.000 2.163 158 I HA -0.645 nan 4.170 nan 0.000 0.243 158 I C 1.950 178.146 176.117 0.131 0.000 1.085 158 I CA 4.271 65.643 61.300 0.119 0.000 1.347 158 I CB -0.113 37.976 38.000 0.149 0.000 1.044 158 I HN -0.702 7.551 8.210 0.072 0.000 0.408 159 I N -1.259 119.380 120.570 0.115 0.000 2.163 159 I HA -0.674 nan 4.170 nan 0.000 0.243 159 I C 2.064 178.253 176.117 0.120 0.000 1.085 159 I CA 4.416 65.771 61.300 0.091 0.000 1.347 159 I CB -0.443 37.579 38.000 0.038 0.000 1.044 159 I HN 0.283 8.562 8.210 0.115 0.000 0.408 160 Q N -1.033 118.854 119.800 0.144 0.000 2.046 160 Q HA -0.338 nan 4.340 nan 0.000 0.200 160 Q C 2.885 178.970 176.000 0.143 0.000 0.975 160 Q CA 3.224 59.109 55.803 0.137 0.000 0.836 160 Q CB 0.186 28.972 28.738 0.080 0.000 0.896 160 Q HN -0.423 7.932 8.270 0.142 0.000 0.428 161 M N -2.457 117.228 119.600 0.142 0.000 2.557 161 M HA -0.260 nan 4.480 nan 0.000 0.259 161 M C 1.783 178.261 176.300 0.297 0.000 1.086 161 M CA 3.472 58.897 55.300 0.209 0.000 1.096 161 M CB 0.060 32.757 32.600 0.163 0.000 1.424 161 M HN 0.127 8.485 8.290 0.114 0.000 0.488 162 V N -0.756 119.290 119.914 0.219 0.000 3.001 162 V HA 0.017 nan 4.120 nan 0.000 0.228 162 V C 1.322 177.449 176.094 0.054 0.000 1.204 162 V CA 2.879 65.295 62.300 0.194 0.000 1.247 162 V CB -0.194 31.791 31.823 0.269 0.000 1.093 162 V HN -0.136 8.012 8.190 0.176 0.148 0.504 163 A N -0.222 122.628 122.820 0.050 0.000 1.897 163 A HA -0.159 nan 4.320 nan 0.000 0.215 163 A C 2.077 179.623 177.584 -0.062 0.000 1.181 163 A CA 3.488 55.513 52.037 -0.021 0.000 0.620 163 A CB -0.442 18.546 19.000 -0.019 0.000 0.821 163 A HN -0.097 8.103 8.150 0.082 0.000 0.443 164 E N -2.429 117.781 120.200 0.018 0.000 2.208 164 E HA -0.262 nan 4.350 nan 0.000 0.193 164 E C 2.154 178.839 176.600 0.142 0.000 0.988 164 E CA 2.444 58.889 56.400 0.076 0.000 0.828 164 E CB -0.271 29.525 29.700 0.159 0.000 0.763 164 E HN -0.013 8.383 8.360 0.060 0.000 0.478 165 A N -1.081 121.809 122.820 0.118 0.000 1.929 165 A HA -0.127 nan 4.320 nan 0.000 0.216 165 A C 1.731 179.337 177.584 0.038 0.000 1.176 165 A CA 2.825 54.944 52.037 0.135 0.000 0.628 165 A CB -0.926 18.191 19.000 0.195 0.000 0.816 165 A HN -0.443 7.750 8.150 0.107 0.021 0.444 166 A N -2.240 120.545 122.820 -0.058 0.000 1.969 166 A HA -0.242 nan 4.320 nan 0.000 0.218 166 A C 2.637 180.168 177.584 -0.089 0.000 1.169 166 A CA 2.785 54.754 52.037 -0.114 0.000 0.635 166 A CB -0.690 18.220 19.000 -0.150 0.000 0.810 166 A HN -0.308 7.808 8.150 -0.057 0.000 0.445 167 R N -2.907 117.512 120.500 -0.135 0.000 2.093 167 R HA -0.130 nan 4.340 nan 0.000 0.224 167 R C 0.154 176.266 176.300 -0.314 0.000 1.101 167 R CA 2.772 58.702 56.100 -0.282 0.000 0.979 167 R CB 0.861 30.754 30.300 -0.679 0.000 0.877 167 R HN -0.664 7.506 8.270 -0.120 0.028 0.441 168 F N -3.839 116.157 119.950 0.077 0.000 2.507 168 F HA 0.453 nan 4.527 nan 0.000 0.325 168 F C -0.200 175.676 175.800 0.126 0.000 1.116 168 F CA -1.630 56.447 58.000 0.130 0.000 0.930 168 F CB 1.884 40.981 39.000 0.162 0.000 1.146 168 F HN -0.709 7.709 8.300 0.197 0.000 0.447 169 R N 3.125 123.812 120.500 0.311 0.000 2.120 169 R HA -0.365 nan 4.340 nan 0.000 0.234 169 R C 1.591 178.032 176.300 0.235 0.000 1.123 169 R CA 3.719 59.947 56.100 0.214 0.000 0.975 169 R CB -0.014 30.391 30.300 0.175 0.000 0.866 169 R HN 0.739 9.098 8.270 0.317 0.101 0.446 170 Y N 0.527 120.920 120.300 0.154 0.000 2.097 170 Y HA -0.374 nan 4.550 nan 0.000 0.282 170 Y C 1.457 177.399 175.900 0.070 0.000 1.152 170 Y CA 3.961 62.110 58.100 0.082 0.000 1.136 170 Y CB -0.375 38.109 38.460 0.041 0.000 0.975 170 Y HN -0.777 7.755 8.280 0.453 0.019 0.498 171 I N -3.016 117.683 120.570 0.215 0.000 2.361 171 I HA -0.504 nan 4.170 nan 0.000 0.251 171 I C 1.706 177.888 176.117 0.108 0.000 1.133 171 I CA 3.367 64.745 61.300 0.130 0.000 1.413 171 I CB -0.478 37.667 38.000 0.241 0.000 1.073 171 I HN -0.046 8.399 8.210 0.392 0.000 0.424 172 S N 0.211 116.001 115.700 0.150 0.000 2.406 172 S HA -0.369 nan 4.470 nan 0.000 0.228 172 S C 2.069 176.745 174.600 0.127 0.000 1.020 172 S CA 3.812 62.142 58.200 0.217 0.000 0.965 172 S CB -0.424 62.885 63.200 0.180 0.000 0.798 172 S HN -0.456 7.958 8.310 0.173 0.000 0.488 173 N N 3.268 121.974 118.700 0.010 0.000 2.084 173 N HA -0.319 nan 4.740 nan 0.000 0.190 173 N C 1.934 177.335 175.510 -0.181 0.000 1.030 173 N CA 3.545 56.554 53.050 -0.068 0.000 0.849 173 N CB 0.194 38.619 38.487 -0.104 0.000 1.012 173 N HN -0.304 8.087 8.380 0.018 0.000 0.423 174 R N -0.696 119.613 120.500 -0.317 0.000 2.082 174 R HA -0.294 nan 4.340 nan 0.000 0.234 174 R C 2.210 178.270 176.300 -0.400 0.000 1.136 174 R CA 2.796 58.589 56.100 -0.513 0.000 0.935 174 R CB -0.504 29.395 30.300 -0.667 0.000 0.842 174 R HN -0.230 7.839 8.270 -0.336 0.000 0.430 175 V N -0.878 118.952 119.914 -0.139 0.000 2.380 175 V HA -0.383 nan 4.120 nan 0.000 0.251 175 V C 2.990 178.908 176.094 -0.294 0.000 1.063 175 V CA 3.880 66.119 62.300 -0.102 0.000 1.055 175 V CB -1.156 30.563 31.823 -0.173 0.000 0.657 175 V HN 0.132 8.290 8.190 -0.052 0.000 0.455 176 R N -1.516 118.870 120.500 -0.190 0.000 2.115 176 R HA -0.271 nan 4.340 nan 0.000 0.230 176 R C 2.136 178.385 176.300 -0.085 0.000 1.111 176 R CA 3.407 59.454 56.100 -0.087 0.000 0.976 176 R CB -0.232 30.114 30.300 0.077 0.000 0.870 176 R HN 0.286 8.312 8.270 -0.078 0.197 0.445 177 V N -0.177 119.657 119.914 -0.132 0.000 2.591 177 V HA -0.226 nan 4.120 nan 0.000 0.249 177 V C 2.048 178.080 176.094 -0.102 0.000 1.053 177 V CA 3.713 65.939 62.300 -0.123 0.000 1.068 177 V CB -0.812 30.905 31.823 -0.177 0.000 0.689 177 V HN -0.122 7.832 8.190 -0.180 0.128 0.462 178 S N 0.792 116.428 115.700 -0.107 0.000 2.423 178 S HA -0.307 nan 4.470 nan 0.000 0.231 178 S C 2.176 176.779 174.600 0.005 0.000 1.014 178 S CA 4.133 62.335 58.200 0.003 0.000 0.965 178 S CB -0.783 62.540 63.200 0.205 0.000 0.785 178 S HN -0.251 7.958 8.310 -0.169 0.000 0.495 179 I N 3.004 123.557 120.570 -0.029 0.000 2.277 179 I HA -0.299 nan 4.170 nan 0.000 0.243 179 I C 2.309 178.432 176.117 0.010 0.000 1.094 179 I CA 3.541 64.837 61.300 -0.007 0.000 1.393 179 I CB -0.183 37.806 38.000 -0.018 0.000 1.078 179 I HN -0.796 7.256 8.210 -0.068 0.117 0.417 180 Q N 0.351 120.151 119.800 0.001 0.000 2.224 180 Q HA -0.156 nan 4.340 nan 0.000 0.203 180 Q C 1.475 177.475 176.000 0.001 0.000 0.970 180 Q CA 2.626 58.433 55.803 0.008 0.000 0.865 180 Q CB 0.175 28.915 28.738 0.005 0.000 0.922 180 Q HN -0.260 7.937 8.270 -0.016 0.063 0.445 181 T N -8.537 106.013 114.554 -0.008 0.000 3.134 181 T HA 0.392 nan 4.350 nan 0.000 0.260 181 T C 0.928 175.629 174.700 0.001 0.000 1.027 181 T CA -1.181 60.915 62.100 -0.007 0.000 0.913 181 T CB -0.012 68.845 68.868 -0.018 0.000 1.046 181 T HN -0.184 8.021 8.240 -0.015 0.026 0.553 182 G N 2.445 111.249 108.800 0.006 0.000 2.390 182 G HA2 -0.497 nan 3.960 nan 0.000 0.299 182 G HA3 -0.497 nan 3.960 nan 0.000 0.299 182 G C -0.982 173.925 174.900 0.012 0.000 1.002 182 G CA 1.203 46.309 45.100 0.010 0.000 0.979 182 G HN -0.316 7.800 8.290 0.007 0.178 0.513 183 T N 1.373 115.940 114.554 0.022 0.000 2.890 183 T HA 0.090 nan 4.350 nan 0.000 0.295 183 T C -1.464 173.287 174.700 0.085 0.000 0.993 183 T CA -0.958 61.163 62.100 0.035 0.000 0.979 183 T CB 1.550 70.431 68.868 0.023 0.000 0.967 183 T HN -0.405 7.739 8.240 0.024 0.110 0.441 184 A N 6.270 129.127 122.820 0.062 0.000 2.425 184 A HA 0.170 nan 4.320 nan 0.000 0.242 184 A C -1.208 176.459 177.584 0.138 0.000 1.077 184 A CA 0.095 52.168 52.037 0.059 0.000 0.781 184 A CB 0.898 19.881 19.000 -0.029 0.000 1.020 184 A HN 0.262 8.428 8.150 0.028 0.000 0.494 185 F N -1.319 118.598 119.950 -0.055 0.000 2.613 185 F HA 0.418 nan 4.527 nan 0.000 0.310 185 F C -2.163 173.607 175.800 -0.051 0.000 1.085 185 F CA -1.443 56.525 58.000 -0.052 0.000 0.945 185 F CB 2.754 41.719 39.000 -0.058 0.000 1.298 185 F HN 0.144 8.325 8.300 -0.199 0.000 0.455 186 Q N 2.205 122.004 119.800 -0.001 0.000 2.290 186 Q HA 0.363 nan 4.340 nan 0.000 0.259 186 Q C -1.889 174.154 176.000 0.071 0.000 0.941 186 Q CA -3.446 52.305 55.803 -0.087 0.000 0.912 186 Q CB 0.488 29.198 28.738 -0.046 0.000 1.244 186 Q HN 0.366 8.721 8.270 0.141 0.000 0.441 187 P HA -0.154 nan 4.420 nan 0.000 0.258 187 P C -1.943 175.414 177.300 0.095 0.000 1.172 187 P CA 0.352 63.528 63.100 0.126 0.000 0.762 187 P CB 0.084 31.791 31.700 0.012 0.000 0.764 188 D N 3.376 123.857 120.400 0.136 0.000 2.398 188 D HA -0.087 nan 4.640 nan 0.000 0.247 188 D C 0.852 177.185 176.300 0.054 0.000 1.227 188 D CA -1.155 52.897 54.000 0.086 0.000 0.980 188 D CB 0.822 41.681 40.800 0.098 0.000 1.106 188 D HN -0.268 8.222 8.370 0.200 0.000 0.493 189 A N -1.419 121.416 122.820 0.026 0.000 2.076 189 A HA -0.338 nan 4.320 nan 0.000 0.220 189 A C 1.287 178.857 177.584 -0.023 0.000 1.160 189 A CA 3.099 55.134 52.037 -0.002 0.000 0.653 189 A CB -0.614 18.383 19.000 -0.006 0.000 0.801 189 A HN 0.648 8.814 8.150 0.027 0.000 0.455 190 A N -2.186 120.623 122.820 -0.019 0.000 1.854 190 A HA -0.255 nan 4.320 nan 0.000 0.214 190 A C 1.720 179.231 177.584 -0.123 0.000 1.192 190 A CA 2.664 54.632 52.037 -0.114 0.000 0.611 190 A CB -0.783 18.103 19.000 -0.190 0.000 0.832 190 A HN -0.007 8.122 8.150 0.023 0.035 0.442 191 M N -0.438 119.189 119.600 0.044 0.000 2.082 191 M HA -0.423 nan 4.480 nan 0.000 0.258 191 M C 2.065 178.340 176.300 -0.041 0.000 1.069 191 M CA 3.571 58.918 55.300 0.078 0.000 1.102 191 M CB 0.016 32.733 32.600 0.195 0.000 1.336 191 M HN -0.696 7.829 8.290 0.138 -0.152 0.404 192 I N -2.347 118.202 120.570 -0.035 0.000 2.315 192 I HA -0.543 nan 4.170 nan 0.000 0.248 192 I C 1.861 177.947 176.117 -0.051 0.000 1.117 192 I CA 4.291 65.557 61.300 -0.058 0.000 1.404 192 I CB -0.433 37.533 38.000 -0.057 0.000 1.071 192 I HN -0.222 7.982 8.210 -0.009 0.000 0.419 193 S N 0.945 116.606 115.700 -0.065 0.000 2.428 193 S HA -0.256 nan 4.470 nan 0.000 0.230 193 S C 2.254 176.807 174.600 -0.078 0.000 1.014 193 S CA 3.689 61.858 58.200 -0.053 0.000 0.957 193 S CB -0.217 62.947 63.200 -0.060 0.000 0.784 193 S HN -0.453 7.731 8.310 -0.071 0.083 0.499 194 L N 2.412 123.511 121.223 -0.206 0.000 2.023 194 L HA -0.286 nan 4.340 nan 0.000 0.205 194 L C 2.572 179.322 176.870 -0.200 0.000 1.073 194 L CA 3.034 57.611 54.840 -0.439 0.000 0.745 194 L CB -0.254 41.223 42.059 -0.970 0.000 0.900 194 L HN 0.246 8.243 8.230 -0.213 0.106 0.435 195 E N -0.956 119.196 120.200 -0.081 0.000 2.118 195 E HA -0.358 nan 4.350 nan 0.000 0.195 195 E C 2.755 179.510 176.600 0.259 0.000 0.992 195 E CA 3.048 59.552 56.400 0.173 0.000 0.804 195 E CB -0.287 29.487 29.700 0.123 0.000 0.741 195 E HN 0.164 8.437 8.360 -0.145 0.000 0.458 196 N N -1.981 116.818 118.700 0.165 0.000 2.270 196 N HA -0.121 nan 4.740 nan 0.000 0.181 196 N C 0.798 176.436 175.510 0.212 0.000 1.016 196 N CA 1.998 55.155 53.050 0.178 0.000 0.870 196 N CB 0.036 38.582 38.487 0.100 0.000 0.979 196 N HN -0.123 8.290 8.380 0.079 0.014 0.431 197 N N -1.598 117.236 118.700 0.224 0.000 2.279 197 N HA 0.200 nan 4.740 nan 0.000 0.226 197 N C -0.319 175.407 175.510 0.360 0.000 1.126 197 N CA -0.242 52.946 53.050 0.230 0.000 0.846 197 N CB 0.414 38.991 38.487 0.149 0.000 1.050 197 N HN -0.561 7.826 8.380 0.192 0.109 0.502 198 W N 1.945 123.406 121.300 0.268 0.000 2.333 198 W HA -0.430 nan 4.660 nan 0.000 0.316 198 W C 0.241 176.822 176.519 0.103 0.000 1.215 198 W CA 6.146 63.649 57.345 0.264 0.000 1.278 198 W CB -0.094 29.512 29.460 0.244 0.000 1.154 198 W HN -0.742 7.724 8.180 0.589 0.068 0.486 199 D N -3.309 117.179 120.400 0.146 0.000 2.097 199 D HA -0.374 nan 4.640 nan 0.000 0.195 199 D C 2.320 178.540 176.300 -0.134 0.000 0.989 199 D CA 4.643 58.573 54.000 -0.118 0.000 0.827 199 D CB -0.608 40.214 40.800 0.036 0.000 0.966 199 D HN 0.374 8.969 8.370 0.375 0.000 0.456 200 N N -0.022 118.666 118.700 -0.020 0.000 2.120 200 N HA -0.278 nan 4.740 nan 0.000 0.188 200 N C 2.292 177.738 175.510 -0.106 0.000 1.024 200 N CA 2.815 55.842 53.050 -0.040 0.000 0.852 200 N CB -0.311 38.195 38.487 0.031 0.000 1.003 200 N HN -0.152 8.266 8.380 0.064 0.000 0.424 201 L N -0.264 120.923 121.223 -0.060 0.000 2.056 201 L HA -0.351 nan 4.340 nan 0.000 0.207 201 L C 1.907 178.602 176.870 -0.292 0.000 1.078 201 L CA 3.483 58.257 54.840 -0.110 0.000 0.749 201 L CB -0.175 41.934 42.059 0.084 0.000 0.901 201 L HN 0.399 8.646 8.230 0.029 0.000 0.433 202 S N -0.355 115.146 115.700 -0.331 0.000 2.368 202 S HA -0.330 nan 4.470 nan 0.000 0.225 202 S C 2.098 176.470 174.600 -0.380 0.000 1.030 202 S CA 3.935 61.887 58.200 -0.413 0.000 0.999 202 S CB -0.499 62.336 63.200 -0.610 0.000 0.844 202 S HN -0.170 7.876 8.310 -0.316 0.074 0.459 203 R N 1.049 121.340 120.500 -0.349 0.000 2.061 203 R HA -0.307 nan 4.340 nan 0.000 0.230 203 R C 2.304 178.386 176.300 -0.363 0.000 1.140 203 R CA 3.494 59.409 56.100 -0.309 0.000 0.940 203 R CB -0.199 29.965 30.300 -0.227 0.000 0.839 203 R HN 0.062 8.140 8.270 -0.320 0.000 0.429 204 G N -1.103 107.406 108.800 -0.486 0.000 2.513 204 G HA2 -0.371 nan 3.960 nan 0.000 0.219 204 G HA3 -0.371 nan 3.960 nan 0.000 0.219 204 G C 1.539 175.877 174.900 -0.936 0.000 1.160 204 G CA 2.372 46.992 45.100 -0.801 0.000 0.767 204 G HN -0.267 7.772 8.290 -0.418 0.000 0.571 205 V N 2.640 122.032 119.914 -0.871 0.000 2.261 205 V HA -0.483 nan 4.120 nan 0.000 0.246 205 V C 2.469 178.398 176.094 -0.276 0.000 1.047 205 V CA 3.916 65.905 62.300 -0.519 0.000 1.015 205 V CB -0.612 31.021 31.823 -0.317 0.000 0.642 205 V HN -0.225 7.477 8.190 -0.815 -0.000 0.446 206 Q N -1.899 117.768 119.800 -0.222 0.000 2.230 206 Q HA -0.279 nan 4.340 nan 0.000 0.202 206 Q C 2.686 178.633 176.000 -0.088 0.000 0.963 206 Q CA 3.042 58.782 55.803 -0.104 0.000 0.866 206 Q CB 0.061 28.686 28.738 -0.189 0.000 0.931 206 Q HN -0.252 7.842 8.270 -0.293 0.000 0.452 207 E N -2.290 117.820 120.200 -0.150 0.000 2.474 207 E HA -0.026 nan 4.350 nan 0.000 0.194 207 E C -0.010 176.563 176.600 -0.046 0.000 1.041 207 E CA -0.044 56.300 56.400 -0.093 0.000 0.874 207 E CB 0.636 30.270 29.700 -0.110 0.000 0.914 207 E HN 0.172 8.178 8.360 -0.226 0.218 0.498 208 S N 0.654 116.315 115.700 -0.065 0.000 2.561 208 S HA -0.143 nan 4.470 nan 0.000 0.294 208 S C 1.271 175.889 174.600 0.031 0.000 1.294 208 S CA 1.686 59.892 58.200 0.010 0.000 1.055 208 S CB 0.780 63.974 63.200 -0.010 0.000 0.819 208 S HN -0.458 7.720 8.310 -0.144 0.046 0.503 209 V N -3.846 116.094 119.914 0.044 0.000 2.484 209 V HA 0.165 nan 4.120 nan 0.000 0.236 209 V C 0.728 176.848 176.094 0.044 0.000 1.062 209 V CA 1.015 63.340 62.300 0.042 0.000 1.081 209 V CB 0.211 32.052 31.823 0.031 0.000 0.751 209 V HN 0.470 8.694 8.190 0.057 0.000 0.484 210 Q N 0.279 120.100 119.800 0.034 0.000 2.965 210 Q HA 0.240 nan 4.340 nan 0.000 0.288 210 Q C -0.589 175.423 176.000 0.021 0.000 0.974 210 Q CA -0.548 55.273 55.803 0.030 0.000 0.849 210 Q CB -0.263 28.487 28.738 0.021 0.000 1.280 210 Q HN 0.016 8.305 8.270 0.032 0.000 0.441 211 D N -0.979 119.433 120.400 0.020 0.000 3.012 211 D HA -0.305 nan 4.640 nan 0.000 0.222 211 D C -2.027 174.275 176.300 0.004 0.000 1.167 211 D CA 1.218 55.221 54.000 0.005 0.000 0.854 211 D CB -0.018 40.784 40.800 0.003 0.000 1.107 211 D HN 0.402 8.789 8.370 0.027 0.000 0.421 212 T N -0.991 113.588 114.554 0.042 0.000 2.928 212 T HA 0.327 nan 4.350 nan 0.000 0.296 212 T C -1.105 173.727 174.700 0.220 0.000 1.000 212 T CA -1.130 61.001 62.100 0.052 0.000 0.989 212 T CB 1.548 70.420 68.868 0.006 0.000 1.005 212 T HN -0.666 7.641 8.240 0.046 -0.039 0.442 213 F N 5.742 125.656 119.950 -0.061 0.000 2.471 213 F HA 0.238 nan 4.527 nan 0.000 0.353 213 F C -1.034 174.738 175.800 -0.046 0.000 1.113 213 F CA -3.125 54.838 58.000 -0.062 0.000 1.262 213 F CB -1.553 37.410 39.000 -0.061 0.000 1.146 213 F HN -0.198 8.146 8.300 0.074 0.000 0.578 214 P HA -0.117 nan 4.420 nan 0.000 0.221 214 P C -1.511 175.829 177.300 0.066 0.000 1.150 214 P CA 1.043 64.182 63.100 0.066 0.000 0.800 214 P CB 0.457 32.171 31.700 0.024 0.000 0.787 215 N N -2.580 116.178 118.700 0.097 0.000 2.295 215 N HA 0.215 nan 4.740 nan 0.000 0.293 215 N C -1.516 174.074 175.510 0.134 0.000 1.040 215 N CA -0.641 52.456 53.050 0.079 0.000 0.840 215 N CB 2.308 40.821 38.487 0.044 0.000 1.468 215 N HN -0.390 8.041 8.380 0.124 0.024 0.478 216 Q N 0.602 120.448 119.800 0.076 0.000 2.364 216 Q HA 0.007 nan 4.340 nan 0.000 0.267 216 Q C -0.798 175.250 176.000 0.080 0.000 0.999 216 Q CA 0.801 56.638 55.803 0.056 0.000 0.886 216 Q CB 0.766 29.499 28.738 -0.009 0.000 1.243 216 Q HN 0.243 8.540 8.270 0.044 0.000 0.415 217 V N 6.143 126.111 119.914 0.091 0.000 2.347 217 V HA 0.195 nan 4.120 nan 0.000 0.280 217 V C -1.363 174.736 176.094 0.009 0.000 1.021 217 V CA -0.671 61.678 62.300 0.083 0.000 0.847 217 V CB 1.263 33.186 31.823 0.167 0.000 0.990 217 V HN 0.861 9.089 8.190 0.064 0.000 0.444 218 T N 10.559 125.118 114.554 0.008 0.000 2.762 218 T HA 0.456 nan 4.350 nan 0.000 0.303 218 T C -0.903 173.790 174.700 -0.012 0.000 0.977 218 T CA 0.364 62.456 62.100 -0.013 0.000 0.961 218 T CB -0.561 68.303 68.868 -0.006 0.000 0.944 218 T HN 0.411 8.666 8.240 0.025 0.000 0.481 219 L N 6.938 128.141 121.223 -0.032 0.000 2.421 219 L HA 0.657 nan 4.340 nan 0.000 0.267 219 L C -0.930 175.915 176.870 -0.042 0.000 1.036 219 L CA -1.503 53.313 54.840 -0.041 0.000 0.829 219 L CB 3.324 45.346 42.059 -0.060 0.000 1.437 219 L HN 0.502 8.702 8.230 -0.049 0.000 0.488 220 T N 0.338 114.859 114.554 -0.055 0.000 2.916 220 T HA 0.459 nan 4.350 nan 0.000 0.298 220 T C -1.748 172.916 174.700 -0.060 0.000 1.031 220 T CA -0.500 61.574 62.100 -0.044 0.000 0.993 220 T CB 2.042 70.890 68.868 -0.034 0.000 1.045 220 T HN -0.240 7.955 8.240 -0.075 0.000 0.454 221 N N 4.348 123.023 118.700 -0.041 0.000 2.418 221 N HA 0.221 nan 4.740 nan 0.000 0.283 221 N C 2.001 177.498 175.510 -0.022 0.000 1.267 221 N CA -0.848 52.177 53.050 -0.043 0.000 0.975 221 N CB 0.547 39.021 38.487 -0.022 0.000 1.167 221 N HN 0.366 8.625 8.380 -0.028 0.105 0.581 222 I N -4.945 115.625 120.570 0.000 0.000 2.226 222 I HA -0.307 nan 4.170 nan 0.000 0.245 222 I C 0.435 176.560 176.117 0.013 0.000 1.100 222 I CA 2.882 64.196 61.300 0.023 0.000 1.374 222 I CB -0.167 37.861 38.000 0.046 0.000 1.057 222 I HN 0.206 8.417 8.210 0.002 0.000 0.413 223 R N -1.304 119.200 120.500 0.007 0.000 2.357 223 R HA -0.194 nan 4.340 nan 0.000 0.202 223 R C -0.238 176.063 176.300 0.001 0.000 1.047 223 R CA -0.309 55.794 56.100 0.004 0.000 1.034 223 R CB -1.392 28.910 30.300 0.003 0.000 0.875 223 R HN -0.138 8.136 8.270 0.007 0.000 0.473 224 N N -1.960 116.738 118.700 -0.002 0.000 2.725 224 N HA -0.365 nan 4.740 nan 0.000 0.256 224 N C -1.717 173.789 175.510 -0.007 0.000 1.087 224 N CA 1.142 54.189 53.050 -0.006 0.000 0.690 224 N CB -0.543 37.942 38.487 -0.003 0.000 0.891 224 N HN -0.340 7.813 8.380 -0.003 0.224 0.553 225 E N -1.972 118.223 120.200 -0.009 0.000 2.340 225 E HA 0.413 nan 4.350 nan 0.000 0.273 225 E C -2.612 173.982 176.600 -0.011 0.000 0.891 225 E CA -2.947 53.449 56.400 -0.008 0.000 0.757 225 E CB 3.014 32.711 29.700 -0.004 0.000 1.231 225 E HN 0.111 8.792 8.360 -0.012 -0.328 0.439 226 P HA -0.060 nan 4.420 nan 0.000 0.262 226 P C -1.346 175.946 177.300 -0.013 0.000 1.199 226 P CA 0.494 63.585 63.100 -0.014 0.000 0.763 226 P CB -0.230 31.463 31.700 -0.011 0.000 0.790 227 V N 8.339 128.239 119.914 -0.024 0.000 2.289 227 V HA 0.213 nan 4.120 nan 0.000 0.272 227 V C -1.088 174.961 176.094 -0.075 0.000 1.026 227 V CA -1.039 61.247 62.300 -0.022 0.000 0.807 227 V CB 1.109 32.924 31.823 -0.014 0.000 1.044 227 V HN 0.577 8.635 8.190 -0.031 0.113 0.443 228 I N 7.743 128.265 120.570 -0.080 0.000 2.371 228 I HA 0.490 nan 4.170 nan 0.000 0.290 228 I C -1.530 174.419 176.117 -0.280 0.000 1.028 228 I CA -0.695 60.529 61.300 -0.127 0.000 1.345 228 I CB 1.050 39.006 38.000 -0.074 0.000 1.407 228 I HN -0.137 8.048 8.210 -0.041 0.000 0.501 229 V N 6.835 126.551 119.914 -0.330 0.000 2.581 229 V HA 0.370 nan 4.120 nan 0.000 0.303 229 V C -1.406 174.407 176.094 -0.470 0.000 1.041 229 V CA -1.540 60.437 62.300 -0.539 0.000 0.907 229 V CB 1.879 33.460 31.823 -0.402 0.000 0.994 229 V HN 0.856 8.814 8.190 -0.200 0.112 0.442 230 D N 2.964 122.928 120.400 -0.727 0.000 2.936 230 D HA 0.105 nan 4.640 nan 0.000 0.297 230 D C -2.191 173.485 176.300 -1.040 0.000 1.677 230 D CA 0.821 54.298 54.000 -0.871 0.000 0.821 230 D CB 1.538 42.135 40.800 -0.338 0.000 1.358 230 D HN 0.379 8.361 8.370 -0.647 0.000 0.448 231 S N -1.456 113.544 115.700 -1.167 0.000 2.537 231 S HA 0.311 nan 4.470 nan 0.000 0.271 231 S C -0.263 174.188 174.600 -0.248 0.000 1.148 231 S CA -1.340 56.537 58.200 -0.538 0.000 0.868 231 S CB 2.180 65.247 63.200 -0.222 0.000 1.115 231 S HN -0.769 6.799 8.310 -1.237 0.000 0.461 232 L N 4.770 125.997 121.223 0.006 0.000 2.376 232 L HA 0.001 nan 4.340 nan 0.000 0.219 232 L C 0.757 177.664 176.870 0.063 0.000 1.133 232 L CA 1.404 56.304 54.840 0.100 0.000 0.816 232 L CB -0.844 41.240 42.059 0.042 0.000 0.933 232 L HN 0.437 8.753 8.230 -0.004 -0.088 0.449 233 S N -3.110 112.605 115.700 0.025 0.000 2.593 233 S HA -0.033 nan 4.470 nan 0.000 0.217 233 S C -0.290 174.326 174.600 0.026 0.000 0.966 233 S CA 0.792 59.005 58.200 0.022 0.000 0.914 233 S CB 0.383 63.584 63.200 0.001 0.000 0.776 233 S HN -0.443 7.879 8.310 -0.006 -0.016 0.523 234 H N 5.125 124.162 119.070 -0.054 0.000 2.803 234 H HA 0.168 nan 4.556 nan 0.000 0.330 234 H C -1.107 174.217 175.328 -0.007 0.000 1.057 234 H CA -0.202 55.815 56.048 -0.051 0.000 1.458 234 H CB 1.432 31.136 29.762 -0.096 0.000 1.470 234 H HN -0.687 7.480 8.280 0.099 0.173 0.560 235 P HA -0.070 nan 4.420 nan 0.000 0.223 235 P C 0.809 178.174 177.300 0.108 0.000 1.151 235 P CA 1.782 64.875 63.100 -0.011 0.000 0.787 235 P CB 0.220 31.863 31.700 -0.094 0.000 0.788 236 T N -3.924 110.788 114.554 0.264 0.000 2.881 236 T HA -0.216 nan 4.350 nan 0.000 0.270 236 T C 2.030 176.843 174.700 0.190 0.000 1.068 236 T CA 3.053 65.284 62.100 0.218 0.000 1.131 236 T CB -0.564 68.447 68.868 0.239 0.000 0.871 236 T HN -0.457 8.032 8.240 0.467 0.031 0.479 237 V N 2.228 122.273 119.914 0.219 0.000 2.453 237 V HA -0.361 nan 4.120 nan 0.000 0.252 237 V C 1.624 177.822 176.094 0.174 0.000 1.068 237 V CA 3.250 65.672 62.300 0.203 0.000 1.070 237 V CB -1.111 30.837 31.823 0.209 0.000 0.664 237 V HN -0.374 7.943 8.190 0.268 0.033 0.461 238 A N -2.213 120.695 122.820 0.147 0.000 2.216 238 A HA -0.135 nan 4.320 nan 0.000 0.214 238 A C 1.194 178.871 177.584 0.154 0.000 1.160 238 A CA 2.433 54.547 52.037 0.130 0.000 0.725 238 A CB -0.676 18.384 19.000 0.100 0.000 0.784 238 A HN -0.438 7.773 8.150 0.140 0.023 0.472 239 V N -7.453 112.578 119.914 0.195 0.000 3.573 239 V HA 0.096 nan 4.120 nan 0.000 0.270 239 V C -0.537 175.766 176.094 0.349 0.000 1.221 239 V CA -0.355 62.099 62.300 0.256 0.000 1.163 239 V CB -0.938 31.029 31.823 0.239 0.000 0.847 239 V HN -0.466 7.778 8.190 0.191 0.061 0.468 240 L N 0.673 122.063 121.223 0.279 0.000 2.369 240 L HA 0.011 nan 4.340 nan 0.000 0.279 240 L C -0.586 176.336 176.870 0.087 0.000 1.108 240 L CA 0.097 55.045 54.840 0.180 0.000 0.852 240 L CB -0.573 41.571 42.059 0.142 0.000 1.169 240 L HN -0.626 7.673 8.230 0.231 0.070 0.452 241 A N 7.209 130.046 122.820 0.029 0.000 2.140 241 A HA 0.308 nan 4.320 nan 0.000 0.209 241 A C -0.666 176.928 177.584 0.016 0.000 1.181 241 A CA 0.338 52.393 52.037 0.030 0.000 0.824 241 A CB 1.567 20.585 19.000 0.031 0.000 0.879 241 A HN 1.008 9.036 8.150 -0.034 0.101 0.480 242 L N -1.729 119.504 121.223 0.017 0.000 2.543 242 L HA 0.264 nan 4.340 nan 0.000 0.265 242 L C -2.028 174.944 176.870 0.171 0.000 0.945 242 L CA -0.489 54.401 54.840 0.084 0.000 0.869 242 L CB 3.732 45.854 42.059 0.105 0.000 1.294 242 L HN -0.618 7.593 8.230 -0.031 0.000 0.405 243 M N 0.938 120.561 119.600 0.038 0.000 2.573 243 M HA 0.503 nan 4.480 nan 0.000 0.309 243 M C -1.639 174.492 176.300 -0.282 0.000 1.202 243 M CA -1.265 53.920 55.300 -0.191 0.000 0.975 243 M CB 2.239 34.715 32.600 -0.205 0.000 1.600 243 M HN 0.751 8.949 8.290 0.026 0.108 0.479 244 L N 0.851 121.574 121.223 -0.832 0.000 2.290 244 L HA 0.220 nan 4.340 nan 0.000 0.284 244 L C -1.640 175.025 176.870 -0.341 0.000 1.078 244 L CA -0.717 53.696 54.840 -0.711 0.000 0.815 244 L CB 0.921 42.240 42.059 -1.233 0.000 1.162 244 L HN -0.333 7.190 8.230 -1.177 0.000 0.435 245 F N 6.700 126.508 119.950 -0.236 0.000 2.578 245 F HA -0.183 nan 4.527 nan 0.000 0.381 245 F C -0.440 175.257 175.800 -0.172 0.000 1.069 245 F CA 0.745 58.642 58.000 -0.172 0.000 1.231 245 F CB 0.810 39.741 39.000 -0.115 0.000 1.086 245 F HN -0.177 8.166 8.300 0.071 0.000 0.564 246 V N 4.516 123.782 119.914 -1.081 0.000 3.371 246 V HA 0.394 nan 4.120 nan 0.000 0.246 246 V C -1.289 174.264 176.094 -0.902 0.000 1.303 246 V CA -0.572 61.264 62.300 -0.773 0.000 1.156 246 V CB 2.307 33.864 31.823 -0.443 0.000 0.929 246 V HN 0.566 8.414 8.190 -1.135 -0.339 0.459 247 C N -2.374 116.222 119.300 -1.173 0.000 3.136 247 C HA 0.236 nan 4.460 nan 0.000 0.376 247 C C -2.275 172.536 174.990 -0.297 0.000 1.114 247 C CA -1.179 57.489 59.018 -0.582 0.000 1.110 247 C CB 1.035 28.613 27.740 -0.270 0.000 1.452 247 C HN -0.285 7.392 8.230 -1.294 -0.223 0.542 248 N N 1.788 120.502 118.700 0.024 0.000 2.422 248 N HA 0.338 nan 4.740 nan 0.000 0.264 248 N C -1.955 173.563 175.510 0.012 0.000 1.063 248 N CA -0.718 52.386 53.050 0.090 0.000 0.959 248 N CB 0.865 39.437 38.487 0.142 0.000 1.087 248 N HN 0.569 9.008 8.380 0.099 0.000 0.483 249 P HA 0.103 nan 4.420 nan 0.000 0.267 249 P C -2.512 174.786 177.300 -0.004 0.000 1.205 249 P CA -0.845 62.253 63.100 -0.003 0.000 0.765 249 P CB -0.308 31.394 31.700 0.004 0.000 0.828 250 P HA 0.169 nan 4.420 nan 0.000 0.271 250 P C -1.194 176.103 177.300 -0.004 0.000 1.218 250 P CA -0.212 62.887 63.100 -0.001 0.000 0.780 250 P CB 0.997 32.698 31.700 0.001 0.000 0.901 251 N N 0.000 118.696 118.700 -0.007 0.000 1.763 251 N HA 0.000 nan 4.740 nan 0.000 0.220 251 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 251 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 251 N HN 0.000 8.377 8.380 -0.005 0.000 0.667