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 1j3h_1_B DATA FIRST_RESID 11 DATA SEQUENCE EQESVKEFLA KAKEDFLKKW ETPSQNTAQL DQFDRIKTLG TGSFGRVMLV DATA SEQUENCE KHKESGNHYA MKILDKQKVV KLKQIEHTLN EKRILQAVNF PFLVKLEFSF DATA SEQUENCE KDNSNLYMVM EYVAGGEMFS HLRRIGRFSE PHARFYAAQI VLTFEYLHSL DATA SEQUENCE DLIYRDLKPE NLLIDQQGYI QVTDFGFAKR VKGRTWXLXG TPEYLAPEII DATA SEQUENCE LSKGYNKAVD WWALGVLIYE MAAGYPPFFA DQPIQIYEKI VSGKVRFPSH DATA SEQUENCE FSSDLKDLLR NLLQVDLTKR FGNLKNGVND IKNHKWFATT DWIAIYQRKV DATA SEQUENCE EAPFIPKFKG PGDTXXXXXX XXXXIRVXIN EKCGKEFTEF 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.598 176.600 -0.004 0.000 1.382 11 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 11 E CB 0.000 29.701 29.700 0.001 0.000 0.812 12 Q N 0.153 119.950 119.800 -0.005 0.000 2.242 12 Q HA 0.635 4.975 4.340 -0.000 0.000 0.246 12 Q C 1.335 177.327 176.000 -0.012 0.000 0.883 12 Q CA 1.509 57.305 55.803 -0.011 0.000 0.984 12 Q CB -0.574 28.158 28.738 -0.010 0.000 1.096 12 Q HN 1.127 nan 8.270 nan 0.000 0.452 13 E N -0.821 119.375 120.200 -0.005 0.000 2.431 13 E HA 0.331 4.681 4.350 -0.000 0.000 0.200 13 E C 2.113 178.720 176.600 0.011 0.000 0.995 13 E CA 0.924 57.324 56.400 0.001 0.000 0.915 13 E CB -0.353 29.349 29.700 0.002 0.000 0.930 13 E HN 0.900 nan 8.360 nan 0.000 0.496 14 S N 0.168 115.873 115.700 0.009 0.000 2.653 14 S HA 0.383 4.853 4.470 -0.000 0.000 0.233 14 S C 2.114 176.739 174.600 0.041 0.000 0.970 14 S CA 1.235 59.448 58.200 0.022 0.000 0.947 14 S CB -0.988 62.215 63.200 0.004 0.000 0.771 14 S HN 0.983 nan 8.310 nan 0.000 0.538 15 V N 0.138 120.069 119.914 0.028 0.000 2.436 15 V HA 0.238 4.358 4.120 -0.000 0.000 0.240 15 V C 2.543 178.698 176.094 0.102 0.000 1.040 15 V CA 1.828 64.156 62.300 0.047 0.000 1.052 15 V CB -1.411 30.407 31.823 -0.007 0.000 0.707 15 V HN 0.457 nan 8.190 nan 0.000 0.469 16 K N 0.638 121.069 120.400 0.052 0.000 2.360 16 K HA 0.056 4.376 4.320 -0.000 0.000 0.201 16 K C 1.940 178.568 176.600 0.047 0.000 1.046 16 K CA 2.196 58.508 56.287 0.042 0.000 0.945 16 K CB -1.203 31.306 32.500 0.016 0.000 0.750 16 K HN 0.990 nan 8.250 nan 0.000 0.464 17 E N -0.600 119.640 120.200 0.066 0.000 2.340 17 E HA 0.216 4.566 4.350 -0.000 0.000 0.194 17 E C 1.648 178.300 176.600 0.086 0.000 0.996 17 E CA 0.710 57.145 56.400 0.058 0.000 0.869 17 E CB -0.527 29.204 29.700 0.051 0.000 0.835 17 E HN 0.740 nan 8.360 nan 0.000 0.493 18 F N 0.686 120.633 119.950 -0.004 0.000 2.234 18 F HA 0.141 4.668 4.527 -0.000 0.000 0.296 18 F C 1.996 177.829 175.800 0.056 0.000 1.089 18 F CA 0.980 58.985 58.000 0.009 0.000 1.343 18 F CB 0.021 38.999 39.000 -0.037 0.000 1.040 18 F HN 0.128 nan 8.300 nan 0.000 0.498 19 L N 0.214 121.443 121.223 0.010 0.000 2.005 19 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 19 L C 2.859 179.656 176.870 -0.122 0.000 1.072 19 L CA 1.249 56.046 54.840 -0.071 0.000 0.744 19 L CB -1.244 40.841 42.059 0.042 0.000 0.895 19 L HN 0.241 nan 8.230 nan 0.000 0.433 20 A N 0.441 123.222 122.820 -0.065 0.000 1.978 20 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 20 A C 2.575 180.120 177.584 -0.065 0.000 1.170 20 A CA 2.357 54.361 52.037 -0.054 0.000 0.636 20 A CB -0.660 18.325 19.000 -0.025 0.000 0.810 20 A HN 0.396 nan 8.150 nan 0.000 0.448 21 K N -0.621 119.721 120.400 -0.096 0.000 2.062 21 K HA 0.300 4.620 4.320 -0.000 0.000 0.205 21 K C 2.371 178.907 176.600 -0.107 0.000 1.051 21 K CA 1.668 57.900 56.287 -0.090 0.000 0.941 21 K CB -1.340 31.099 32.500 -0.100 0.000 0.719 21 K HN 0.885 nan 8.250 nan 0.000 0.440 22 A N 0.955 123.653 122.820 -0.204 0.000 2.015 22 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 22 A C 2.275 179.843 177.584 -0.026 0.000 1.163 22 A CA 1.635 53.599 52.037 -0.122 0.000 0.646 22 A CB -0.159 18.738 19.000 -0.173 0.000 0.806 22 A HN 0.375 nan 8.150 nan 0.000 0.448 23 K N -0.089 120.271 120.400 -0.067 0.000 2.097 23 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 23 K C 1.954 178.587 176.600 0.055 0.000 1.050 23 K CA 1.645 57.912 56.287 -0.034 0.000 0.938 23 K CB -0.174 32.286 32.500 -0.067 0.000 0.718 23 K HN 0.748 nan 8.250 nan 0.000 0.442 24 E N 0.504 120.717 120.200 0.023 0.000 2.106 24 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 24 E C 1.798 178.430 176.600 0.053 0.000 0.984 24 E CA 1.487 57.907 56.400 0.033 0.000 0.806 24 E CB 0.016 29.722 29.700 0.010 0.000 0.750 24 E HN 0.367 nan 8.360 nan 0.000 0.458 25 D N 0.657 121.095 120.400 0.063 0.000 2.084 25 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 25 D C 1.705 178.077 176.300 0.121 0.000 0.985 25 D CA 1.278 55.325 54.000 0.078 0.000 0.826 25 D CB -0.900 39.948 40.800 0.080 0.000 0.978 25 D HN 0.286 nan 8.370 nan 0.000 0.456 26 F N 0.936 120.892 119.950 0.011 0.000 2.046 26 F HA -0.061 4.466 4.527 -0.000 0.000 0.297 26 F C 2.351 178.192 175.800 0.069 0.000 1.123 26 F CA 1.592 59.606 58.000 0.023 0.000 1.199 26 F CB -0.380 38.581 39.000 -0.065 0.000 0.972 26 F HN 0.121 nan 8.300 nan 0.000 0.474 27 L N 0.463 121.702 121.223 0.027 0.000 2.081 27 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 27 L C 2.622 179.487 176.870 -0.010 0.000 1.080 27 L CA 1.988 56.810 54.840 -0.030 0.000 0.754 27 L CB -0.869 41.233 42.059 0.072 0.000 0.893 27 L HN 0.219 nan 8.230 nan 0.000 0.433 28 K N 0.956 121.355 120.400 -0.002 0.000 2.032 28 K HA -0.250 4.070 4.320 -0.000 0.000 0.209 28 K C 2.430 179.012 176.600 -0.031 0.000 1.048 28 K CA 2.203 58.487 56.287 -0.004 0.000 0.927 28 K CB -0.079 32.424 32.500 0.006 0.000 0.712 28 K HN 0.214 nan 8.250 nan 0.000 0.441 29 K N 0.727 121.094 120.400 -0.056 0.000 2.217 29 K HA -0.138 4.182 4.320 -0.000 0.000 0.202 29 K C 1.676 178.208 176.600 -0.113 0.000 1.051 29 K CA 1.189 57.431 56.287 -0.076 0.000 0.952 29 K CB -1.157 31.309 32.500 -0.056 0.000 0.736 29 K HN 0.588 nan 8.250 nan 0.000 0.453 30 W N 0.721 121.761 121.300 -0.433 0.000 2.476 30 W HA -0.062 4.598 4.660 -0.000 0.000 0.281 30 W C 1.556 177.929 176.519 -0.244 0.000 1.230 30 W CA 1.305 58.367 57.345 -0.471 0.000 1.287 30 W CB 0.454 29.422 29.460 -0.819 0.000 1.108 30 W HN 0.411 nan 8.180 nan 0.000 0.567 31 E N -0.098 120.084 120.200 -0.030 0.000 2.072 31 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 31 E C 0.610 177.144 176.600 -0.111 0.000 0.982 31 E CA 1.304 57.671 56.400 -0.056 0.000 0.803 31 E CB -0.121 29.584 29.700 0.008 0.000 0.755 31 E HN 0.024 nan 8.360 nan 0.000 0.453 32 T N 2.441 116.936 114.554 -0.098 0.000 3.317 32 T HA 0.304 4.654 4.350 -0.000 0.000 0.361 32 T C -2.799 171.839 174.700 -0.103 0.000 1.499 32 T CA -1.965 60.080 62.100 -0.092 0.000 1.529 32 T CB 1.033 69.869 68.868 -0.053 0.000 0.997 32 T HN -0.132 nan 8.240 nan 0.000 0.624 33 P HA 0.202 nan 4.420 nan 0.000 0.269 33 P C -0.008 177.224 177.300 -0.113 0.000 1.209 33 P CA -0.112 62.896 63.100 -0.153 0.000 0.776 33 P CB 0.709 32.273 31.700 -0.226 0.000 0.876 34 S N 2.341 117.982 115.700 -0.099 0.000 2.548 34 S HA 0.282 4.752 4.470 -0.000 0.000 0.277 34 S C -0.077 174.473 174.600 -0.083 0.000 1.315 34 S CA -0.550 57.610 58.200 -0.068 0.000 1.050 34 S CB 0.522 63.693 63.200 -0.048 0.000 0.918 34 S HN 0.467 nan 8.310 nan 0.000 0.497 35 Q N 0.970 120.750 119.800 -0.033 0.000 2.413 35 Q HA 0.465 4.805 4.340 -0.000 0.000 0.276 35 Q C -0.658 175.390 176.000 0.079 0.000 1.099 35 Q CA -1.149 54.653 55.803 -0.002 0.000 0.814 35 Q CB 1.126 29.878 28.738 0.024 0.000 1.379 35 Q HN 0.767 nan 8.270 nan 0.000 0.436 36 N N 0.834 119.634 118.700 0.167 0.000 2.666 36 N HA -0.228 4.511 4.740 -0.000 0.000 0.274 36 N C 0.090 175.705 175.510 0.175 0.000 1.043 36 N CA 1.026 54.212 53.050 0.228 0.000 0.782 36 N CB -0.636 37.955 38.487 0.174 0.000 0.912 36 N HN 1.032 nan 8.380 nan 0.000 0.556 37 T N -1.583 113.111 114.554 0.234 0.000 3.148 37 T HA 0.489 4.839 4.350 -0.000 0.000 0.253 37 T C 0.748 175.600 174.700 0.254 0.000 1.134 37 T CA 1.231 63.480 62.100 0.249 0.000 1.051 37 T CB 0.177 69.216 68.868 0.286 0.000 0.959 37 T HN 0.758 nan 8.240 nan 0.000 0.525 38 A N 0.176 123.073 122.820 0.128 0.000 2.410 38 A HA 0.683 5.003 4.320 -0.000 0.000 0.300 38 A C -1.670 175.535 177.584 -0.632 0.000 1.077 38 A CA -0.435 51.471 52.037 -0.217 0.000 0.610 38 A CB 0.510 19.309 19.000 -0.335 0.000 1.371 38 A HN 0.635 nan 8.150 nan 0.000 0.510 39 Q N -0.594 118.616 119.800 -0.984 0.000 2.462 39 Q HA 0.629 4.969 4.340 -0.000 0.000 0.285 39 Q C -0.146 175.207 176.000 -1.078 0.000 1.035 39 Q CA -0.908 54.061 55.803 -1.390 0.000 0.799 39 Q CB 1.236 29.588 28.738 -0.644 0.000 1.452 39 Q HN 0.987 nan 8.270 nan 0.000 0.404 40 L N 1.948 122.643 121.223 -0.879 0.000 1.978 40 L HA -0.235 4.105 4.340 -0.000 0.000 0.218 40 L C 1.679 178.510 176.870 -0.065 0.000 1.075 40 L CA 2.875 57.595 54.840 -0.201 0.000 0.767 40 L CB -0.792 41.216 42.059 -0.085 0.000 0.890 40 L HN 1.027 nan 8.230 nan 0.000 0.434 41 D N -1.421 118.894 120.400 -0.142 0.000 2.368 41 D HA -0.185 4.455 4.640 -0.000 0.000 0.250 41 D C 1.369 177.568 176.300 -0.168 0.000 1.142 41 D CA 0.375 54.313 54.000 -0.103 0.000 0.925 41 D CB -0.162 40.581 40.800 -0.096 0.000 0.896 41 D HN 0.616 nan 8.370 nan 0.000 0.525 42 Q N -0.870 118.754 119.800 -0.293 0.000 2.352 42 Q HA 0.174 4.514 4.340 -0.000 0.000 0.212 42 Q C -0.303 175.382 176.000 -0.525 0.000 0.888 42 Q CA 0.150 55.665 55.803 -0.480 0.000 0.934 42 Q CB 0.634 28.917 28.738 -0.758 0.000 1.093 42 Q HN 0.239 nan 8.270 nan 0.000 0.523 43 F N 0.094 120.049 119.950 0.008 0.000 2.538 43 F HA 0.328 4.855 4.527 -0.000 0.000 0.325 43 F C -0.008 175.826 175.800 0.056 0.000 1.066 43 F CA -1.261 56.787 58.000 0.079 0.000 0.946 43 F CB 1.378 40.445 39.000 0.112 0.000 1.199 43 F HN -0.259 nan 8.300 nan 0.000 0.473 44 D N 1.499 122.061 120.400 0.270 0.000 2.412 44 D HA 0.257 4.897 4.640 -0.000 0.000 0.224 44 D C 0.230 176.628 176.300 0.163 0.000 1.093 44 D CA -0.187 53.910 54.000 0.161 0.000 0.850 44 D CB 1.121 41.990 40.800 0.114 0.000 1.046 44 D HN 0.709 nan 8.370 nan 0.000 0.507 45 R N 2.743 123.324 120.500 0.136 0.000 2.435 45 R HA 0.164 4.504 4.340 -0.000 0.000 0.325 45 R C 1.241 177.585 176.300 0.073 0.000 1.149 45 R CA -0.113 56.051 56.100 0.107 0.000 0.995 45 R CB -1.282 29.078 30.300 0.100 0.000 1.008 45 R HN 0.434 nan 8.270 nan 0.000 0.470 46 I N 0.973 121.579 120.570 0.061 0.000 2.141 46 I HA 0.219 4.389 4.170 -0.000 0.000 0.236 46 I C 1.704 177.831 176.117 0.015 0.000 1.071 46 I CA 2.230 63.550 61.300 0.034 0.000 1.345 46 I CB -0.669 37.341 38.000 0.017 0.000 1.066 46 I HN 1.066 nan 8.210 nan 0.000 0.406 47 K N -1.181 119.218 120.400 -0.001 0.000 2.507 47 K HA 0.655 4.975 4.320 -0.000 0.000 0.284 47 K C -0.326 176.275 176.600 0.002 0.000 1.038 47 K CA -0.151 56.137 56.287 0.000 0.000 0.903 47 K CB 0.581 33.075 32.500 -0.010 0.000 1.531 47 K HN 0.150 nan 8.250 nan 0.000 0.430 48 T N 2.507 117.068 114.554 0.010 0.000 3.029 48 T HA 0.293 4.642 4.350 -0.000 0.000 0.346 48 T C 1.180 175.892 174.700 0.020 0.000 1.211 48 T CA -0.390 61.719 62.100 0.015 0.000 1.009 48 T CB -0.311 68.569 68.868 0.020 0.000 1.084 48 T HN 0.469 nan 8.240 nan 0.000 0.536 49 L N 2.052 123.287 121.223 0.020 0.000 2.447 49 L HA 0.141 4.481 4.340 -0.000 0.000 0.225 49 L C 1.416 178.316 176.870 0.049 0.000 1.148 49 L CA 0.540 55.406 54.840 0.045 0.000 0.808 49 L CB -0.349 41.749 42.059 0.066 0.000 0.928 49 L HN 0.839 nan 8.230 nan 0.000 0.448 50 G N -1.985 106.836 108.800 0.035 0.000 2.312 50 G HA2 0.306 4.266 3.960 -0.000 0.000 0.347 50 G HA3 0.306 4.266 3.960 -0.000 0.000 0.347 50 G C -0.703 174.211 174.900 0.022 0.000 1.564 50 G CA -0.466 44.653 45.100 0.032 0.000 0.981 50 G HN -0.020 nan 8.290 nan 0.000 0.678 51 T N 0.002 114.566 114.554 0.018 0.000 2.749 51 T HA 0.891 5.241 4.350 -0.000 0.000 0.287 51 T C 1.039 175.745 174.700 0.010 0.000 0.970 51 T CA 0.756 62.862 62.100 0.010 0.000 0.980 51 T CB 1.115 69.988 68.868 0.008 0.000 0.924 51 T HN 1.714 nan 8.240 nan 0.000 0.456 52 G N 0.721 109.524 108.800 0.005 0.000 2.630 52 G HA2 0.571 4.531 3.960 -0.000 0.000 0.223 52 G HA3 0.571 4.531 3.960 -0.000 0.000 0.223 52 G C 1.510 176.414 174.900 0.006 0.000 1.434 52 G CA 0.659 45.764 45.100 0.008 0.000 1.057 52 G HN 0.902 nan 8.290 nan 0.000 0.570 53 S N -1.670 114.037 115.700 0.011 0.000 2.336 53 S HA 0.279 4.749 4.470 -0.000 0.000 0.216 53 S C 2.360 176.962 174.600 0.004 0.000 1.032 53 S CA 2.085 60.293 58.200 0.013 0.000 0.973 53 S CB -0.897 62.318 63.200 0.025 0.000 0.888 53 S HN 1.223 nan 8.310 nan 0.000 0.455 54 F N 1.184 121.132 119.950 -0.002 0.000 2.186 54 F HA 0.428 4.955 4.527 -0.000 0.000 0.299 54 F C 1.399 177.172 175.800 -0.044 0.000 1.090 54 F CA 1.037 59.026 58.000 -0.019 0.000 1.307 54 F CB -0.881 38.102 39.000 -0.028 0.000 1.019 54 F HN 0.736 nan 8.300 nan 0.000 0.489 55 G N -1.172 107.600 108.800 -0.046 0.000 2.430 55 G HA2 0.462 4.422 3.960 -0.000 0.000 0.300 55 G HA3 0.462 4.422 3.960 -0.000 0.000 0.300 55 G C -1.020 173.853 174.900 -0.045 0.000 1.330 55 G CA -0.571 44.493 45.100 -0.061 0.000 0.813 55 G HN 0.651 nan 8.290 nan 0.000 0.487 56 R N -1.062 119.411 120.500 -0.045 0.000 2.441 56 R HA 0.635 4.975 4.340 -0.000 0.000 0.284 56 R C 0.239 176.524 176.300 -0.024 0.000 1.070 56 R CA -0.130 55.956 56.100 -0.022 0.000 1.047 56 R CB 1.197 31.491 30.300 -0.010 0.000 1.016 56 R HN 0.986 nan 8.270 nan 0.000 0.477 57 V N 4.020 123.934 119.914 -0.001 0.000 3.063 57 V HA 0.123 4.242 4.120 -0.000 0.000 0.379 57 V C 0.952 177.060 176.094 0.023 0.000 1.310 57 V CA -0.819 61.488 62.300 0.012 0.000 1.333 57 V CB -0.707 31.134 31.823 0.030 0.000 1.331 57 V HN 0.862 nan 8.190 nan 0.000 0.527 58 M N -0.603 119.006 119.600 0.014 0.000 2.245 58 M HA 0.602 5.082 4.480 -0.000 0.000 0.312 58 M C 0.405 176.704 176.300 -0.003 0.000 1.070 58 M CA 0.538 55.845 55.300 0.012 0.000 1.162 58 M CB -0.081 32.530 32.600 0.018 0.000 1.448 58 M HN 0.385 nan 8.290 nan 0.000 0.446 59 L N 1.481 122.680 121.223 -0.040 0.000 2.482 59 L HA 0.972 5.312 4.340 -0.000 0.000 0.242 59 L C 0.336 177.186 176.870 -0.032 0.000 1.210 59 L CA -0.069 54.710 54.840 -0.102 0.000 0.819 59 L CB -0.348 41.571 42.059 -0.233 0.000 1.203 59 L HN 1.269 nan 8.230 nan 0.000 0.495 60 V N -1.028 118.875 119.914 -0.019 0.000 3.307 60 V HA 0.754 4.874 4.120 -0.000 0.000 0.283 60 V C -0.679 175.504 176.094 0.149 0.000 1.618 60 V CA -0.646 61.697 62.300 0.072 0.000 1.052 60 V CB 1.577 33.424 31.823 0.040 0.000 1.200 60 V HN 1.105 nan 8.190 nan 0.000 0.468 61 K N 1.152 121.698 120.400 0.243 0.000 2.507 61 K HA 0.467 4.787 4.320 -0.000 0.000 0.251 61 K C -1.057 175.793 176.600 0.416 0.000 0.943 61 K CA -0.684 55.753 56.287 0.250 0.000 0.794 61 K CB 1.392 34.007 32.500 0.192 0.000 1.188 61 K HN 1.072 nan 8.250 nan 0.000 0.428 62 H N 3.817 123.092 119.070 0.341 0.000 3.160 62 H HA 0.015 4.571 4.556 -0.000 0.000 0.257 62 H C 1.278 176.627 175.328 0.035 0.000 1.140 62 H CA 0.648 56.884 56.048 0.313 0.000 1.492 62 H CB 1.081 31.104 29.762 0.435 0.000 1.529 62 H HN 0.924 nan 8.280 nan 0.000 0.490 63 K N 3.752 124.098 120.400 -0.090 0.000 2.071 63 K HA -0.342 3.978 4.320 -0.000 0.000 0.217 63 K C 2.031 178.462 176.600 -0.282 0.000 1.054 63 K CA 2.498 58.681 56.287 -0.174 0.000 0.937 63 K CB -1.504 30.891 32.500 -0.176 0.000 0.719 63 K HN 0.849 nan 8.250 nan 0.000 0.454 64 E N 0.701 120.575 120.200 -0.544 0.000 1.996 64 E HA -0.159 4.191 4.350 -0.000 0.000 0.197 64 E C 2.438 178.865 176.600 -0.289 0.000 1.002 64 E CA 2.616 58.753 56.400 -0.439 0.000 0.840 64 E CB -1.297 28.083 29.700 -0.533 0.000 0.786 64 E HN 1.140 nan 8.360 nan 0.000 0.469 65 S N -1.059 114.467 115.700 -0.290 0.000 2.442 65 S HA 0.236 4.706 4.470 -0.000 0.000 0.236 65 S C 2.157 176.719 174.600 -0.063 0.000 1.007 65 S CA 1.368 59.538 58.200 -0.049 0.000 0.965 65 S CB -0.369 62.931 63.200 0.167 0.000 0.773 65 S HN 1.952 nan 8.310 nan 0.000 0.504 66 G N 0.582 109.322 108.800 -0.100 0.000 2.155 66 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.257 66 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.257 66 G C 0.103 174.825 174.900 -0.296 0.000 0.983 66 G CA 0.503 45.527 45.100 -0.127 0.000 0.676 66 G HN 1.165 nan 8.290 nan 0.000 0.528 67 N N 0.296 118.848 118.700 -0.248 0.000 2.483 67 N HA 0.615 5.355 4.740 -0.000 0.000 0.269 67 N C 0.073 175.154 175.510 -0.715 0.000 1.209 67 N CA 0.133 52.889 53.050 -0.489 0.000 0.969 67 N CB 0.267 38.585 38.487 -0.282 0.000 1.173 67 N HN 0.476 nan 8.380 nan 0.000 0.475 68 H N -0.189 118.675 119.070 -0.343 0.000 2.457 68 H HA 0.492 5.048 4.556 -0.000 0.000 0.335 68 H C -1.171 173.898 175.328 -0.431 0.000 1.115 68 H CA 0.026 55.908 56.048 -0.276 0.000 1.219 68 H CB 0.731 30.427 29.762 -0.109 0.000 1.471 68 H HN 0.711 nan 8.280 nan 0.000 0.491 69 Y N -0.560 119.838 120.300 0.164 0.000 2.609 69 Y HA 0.484 5.034 4.550 -0.000 0.000 0.342 69 Y C -0.279 175.633 175.900 0.019 0.000 1.058 69 Y CA -1.405 56.767 58.100 0.119 0.000 1.055 69 Y CB 1.856 40.361 38.460 0.075 0.000 1.292 69 Y HN 0.698 nan 8.280 nan 0.000 0.476 70 A N 2.763 125.743 122.820 0.266 0.000 2.540 70 A HA 0.403 4.723 4.320 -0.000 0.000 0.340 70 A C -0.539 177.099 177.584 0.090 0.000 1.424 70 A CA -0.537 51.592 52.037 0.153 0.000 0.940 70 A CB -0.253 18.909 19.000 0.269 0.000 1.149 70 A HN 0.778 nan 8.150 nan 0.000 0.505 71 M N 2.985 122.602 119.600 0.028 0.000 2.194 71 M HA 0.346 4.826 4.480 -0.000 0.000 0.347 71 M C 0.308 176.612 176.300 0.007 0.000 1.439 71 M CA 0.044 55.343 55.300 -0.001 0.000 1.131 71 M CB 0.215 32.803 32.600 -0.020 0.000 1.733 71 M HN 0.516 nan 8.290 nan 0.000 0.467 72 K N 6.240 126.635 120.400 -0.007 0.000 2.257 72 K HA 0.455 4.775 4.320 -0.000 0.000 0.270 72 K C -1.009 175.520 176.600 -0.119 0.000 1.098 72 K CA -0.422 55.845 56.287 -0.033 0.000 0.943 72 K CB -0.456 32.040 32.500 -0.007 0.000 1.316 72 K HN 0.745 nan 8.250 nan 0.000 0.447 73 I N 2.278 122.745 120.570 -0.172 0.000 2.294 73 I HA 0.320 4.490 4.170 -0.000 0.000 0.295 73 I C 0.603 176.524 176.117 -0.325 0.000 1.098 73 I CA -0.217 60.849 61.300 -0.389 0.000 1.277 73 I CB 0.747 38.509 38.000 -0.396 0.000 1.434 73 I HN 0.570 nan 8.210 nan 0.000 0.498 74 L N 3.348 124.356 121.223 -0.357 0.000 2.307 74 L HA 0.829 5.169 4.340 -0.000 0.000 0.282 74 L C 0.382 177.066 176.870 -0.309 0.000 1.051 74 L CA -0.523 54.159 54.840 -0.263 0.000 0.804 74 L CB 0.252 42.173 42.059 -0.230 0.000 1.197 74 L HN 0.763 nan 8.230 nan 0.000 0.431 75 D N 1.355 121.639 120.400 -0.194 0.000 2.280 75 D HA 0.385 5.025 4.640 -0.000 0.000 0.243 75 D C 0.962 177.223 176.300 -0.065 0.000 1.129 75 D CA 0.042 53.957 54.000 -0.143 0.000 0.848 75 D CB 0.666 41.417 40.800 -0.082 0.000 1.107 75 D HN 0.830 nan 8.370 nan 0.000 0.471 76 K N 0.678 121.063 120.400 -0.026 0.000 2.001 76 K HA -0.296 4.024 4.320 -0.000 0.000 0.223 76 K C 3.128 179.871 176.600 0.238 0.000 1.055 76 K CA 2.746 59.163 56.287 0.217 0.000 0.965 76 K CB -0.341 32.303 32.500 0.240 0.000 0.730 76 K HN 0.643 nan 8.250 nan 0.000 0.449 77 Q N 0.810 120.675 119.800 0.108 0.000 2.061 77 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 77 Q C 2.266 178.302 176.000 0.060 0.000 0.984 77 Q CA 2.861 58.703 55.803 0.064 0.000 0.846 77 Q CB -1.335 27.423 28.738 0.032 0.000 0.902 77 Q HN 0.563 nan 8.270 nan 0.000 0.421 78 K N 0.081 120.506 120.400 0.043 0.000 2.113 78 K HA 0.141 4.461 4.320 -0.000 0.000 0.208 78 K C 2.527 179.158 176.600 0.050 0.000 1.047 78 K CA 2.421 58.725 56.287 0.029 0.000 0.928 78 K CB -1.744 30.757 32.500 0.002 0.000 0.716 78 K HN 1.231 nan 8.250 nan 0.000 0.446 79 V N 0.437 120.403 119.914 0.087 0.000 2.379 79 V HA -0.078 4.042 4.120 -0.000 0.000 0.245 79 V C 2.621 178.809 176.094 0.157 0.000 1.044 79 V CA 2.214 64.592 62.300 0.130 0.000 1.036 79 V CB -0.413 31.513 31.823 0.171 0.000 0.664 79 V HN 0.289 nan 8.190 nan 0.000 0.453 80 V N 1.164 121.171 119.914 0.156 0.000 2.358 80 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 80 V C 3.058 179.173 176.094 0.035 0.000 1.047 80 V CA 2.614 64.951 62.300 0.062 0.000 1.035 80 V CB -1.270 30.539 31.823 -0.024 0.000 0.658 80 V HN 0.795 nan 8.190 nan 0.000 0.452 81 K N 0.534 120.955 120.400 0.034 0.000 2.057 81 K HA -0.019 4.301 4.320 -0.000 0.000 0.207 81 K C 2.199 178.814 176.600 0.025 0.000 1.049 81 K CA 2.038 58.338 56.287 0.021 0.000 0.931 81 K CB -1.665 30.847 32.500 0.019 0.000 0.714 81 K HN 0.649 nan 8.250 nan 0.000 0.440 82 L N -0.961 120.284 121.223 0.036 0.000 2.622 82 L HA 0.525 4.865 4.340 -0.000 0.000 0.233 82 L C 2.030 178.922 176.870 0.038 0.000 1.156 82 L CA 2.369 57.231 54.840 0.036 0.000 0.866 82 L CB -2.288 39.796 42.059 0.041 0.000 0.980 82 L HN 1.349 nan 8.230 nan 0.000 0.448 83 K N -0.351 120.072 120.400 0.040 0.000 3.181 83 K HA -0.208 4.112 4.320 -0.000 0.000 0.269 83 K C 0.238 176.870 176.600 0.052 0.000 1.097 83 K CA 1.316 57.624 56.287 0.036 0.000 0.783 83 K CB -3.160 29.353 32.500 0.021 0.000 1.267 83 K HN 1.035 nan 8.250 nan 0.000 0.484 84 Q N -1.816 118.034 119.800 0.083 0.000 2.366 84 Q HA 0.482 4.822 4.340 -0.000 0.000 0.356 84 Q C 2.004 178.105 176.000 0.168 0.000 0.866 84 Q CA 0.451 56.316 55.803 0.105 0.000 1.109 84 Q CB 0.200 28.996 28.738 0.096 0.000 1.361 84 Q HN 0.970 nan 8.270 nan 0.000 0.404 85 I N 0.032 120.709 120.570 0.180 0.000 2.202 85 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 85 I C 2.255 178.535 176.117 0.273 0.000 1.091 85 I CA 2.682 64.166 61.300 0.308 0.000 1.368 85 I CB -1.236 36.824 38.000 0.100 0.000 1.058 85 I HN 0.491 nan 8.210 nan 0.000 0.410 86 E N 0.271 120.567 120.200 0.160 0.000 2.028 86 E HA -0.283 4.067 4.350 -0.000 0.000 0.191 86 E C 2.263 178.947 176.600 0.140 0.000 0.988 86 E CA 2.909 59.389 56.400 0.134 0.000 0.799 86 E CB -2.025 27.730 29.700 0.092 0.000 0.755 86 E HN 1.303 nan 8.360 nan 0.000 0.447 87 H N 0.161 119.309 119.070 0.131 0.000 2.353 87 H HA -0.122 4.434 4.556 -0.000 0.000 0.298 87 H C 2.632 178.054 175.328 0.156 0.000 1.103 87 H CA 2.504 58.637 56.048 0.142 0.000 1.293 87 H CB -1.220 28.620 29.762 0.131 0.000 1.372 87 H HN 0.498 nan 8.280 nan 0.000 0.501 88 T N 0.447 115.091 114.554 0.150 0.000 2.737 88 T HA -0.027 4.322 4.350 -0.000 0.000 0.265 88 T C 2.397 177.184 174.700 0.144 0.000 1.038 88 T CA 1.219 63.395 62.100 0.127 0.000 1.144 88 T CB -0.311 68.599 68.868 0.070 0.000 0.866 88 T HN 0.484 nan 8.240 nan 0.000 0.434 89 L N 1.617 122.943 121.223 0.170 0.000 2.042 89 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 89 L C 2.803 179.725 176.870 0.086 0.000 1.076 89 L CA 1.238 56.173 54.840 0.157 0.000 0.749 89 L CB -0.668 41.497 42.059 0.176 0.000 0.893 89 L HN 0.377 nan 8.230 nan 0.000 0.432 90 N N 0.397 119.164 118.700 0.111 0.000 2.142 90 N HA -0.264 4.476 4.740 -0.000 0.000 0.186 90 N C 1.827 177.436 175.510 0.164 0.000 1.023 90 N CA 1.555 54.682 53.050 0.130 0.000 0.852 90 N CB 0.049 38.636 38.487 0.166 0.000 0.998 90 N HN 0.407 nan 8.380 nan 0.000 0.424 91 E N 0.562 120.864 120.200 0.170 0.000 2.153 91 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 91 E C 1.958 178.632 176.600 0.124 0.000 0.988 91 E CA 0.863 57.377 56.400 0.190 0.000 0.811 91 E CB 0.031 29.844 29.700 0.187 0.000 0.746 91 E HN 0.216 nan 8.360 nan 0.000 0.466 92 K N 0.897 121.333 120.400 0.060 0.000 2.167 92 K HA -0.112 4.208 4.320 -0.000 0.000 0.203 92 K C 2.151 178.698 176.600 -0.087 0.000 1.052 92 K CA 0.603 56.858 56.287 -0.054 0.000 0.956 92 K CB -0.073 32.315 32.500 -0.186 0.000 0.735 92 K HN 0.036 nan 8.250 nan 0.000 0.451 93 R N 0.497 120.962 120.500 -0.058 0.000 2.092 93 R HA -0.001 4.339 4.340 -0.000 0.000 0.231 93 R C 2.348 178.721 176.300 0.122 0.000 1.119 93 R CA 0.927 56.961 56.100 -0.111 0.000 0.970 93 R CB -0.109 30.012 30.300 -0.297 0.000 0.864 93 R HN 0.149 nan 8.270 nan 0.000 0.440 94 I N 0.696 121.431 120.570 0.274 0.000 2.133 94 I HA -0.306 3.864 4.170 -0.000 0.000 0.238 94 I C 2.239 178.457 176.117 0.168 0.000 1.074 94 I CA 1.163 62.704 61.300 0.401 0.000 1.342 94 I CB -0.261 37.959 38.000 0.368 0.000 1.053 94 I HN 0.200 nan 8.210 nan 0.000 0.404 95 L N 0.525 121.757 121.223 0.016 0.000 2.081 95 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 95 L C 2.745 179.589 176.870 -0.043 0.000 1.080 95 L CA 1.418 56.204 54.840 -0.090 0.000 0.754 95 L CB -0.644 41.374 42.059 -0.068 0.000 0.893 95 L HN 0.459 nan 8.230 nan 0.000 0.433 96 Q N 0.245 120.028 119.800 -0.028 0.000 2.167 96 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 96 Q C 2.001 178.003 176.000 0.004 0.000 0.970 96 Q CA 1.862 57.637 55.803 -0.048 0.000 0.855 96 Q CB 0.080 28.754 28.738 -0.106 0.000 0.911 96 Q HN 0.503 nan 8.270 nan 0.000 0.438 97 A N 0.370 123.239 122.820 0.082 0.000 2.030 97 A HA 0.186 4.506 4.320 -0.000 0.000 0.215 97 A C 1.142 178.918 177.584 0.320 0.000 1.164 97 A CA 0.044 52.150 52.037 0.115 0.000 0.697 97 A CB 0.066 19.026 19.000 -0.068 0.000 0.827 97 A HN 0.170 nan 8.150 nan 0.000 0.457 98 V N 1.552 121.655 119.914 0.315 0.000 2.924 98 V HA 0.227 4.347 4.120 -0.000 0.000 0.305 98 V C -0.092 176.117 176.094 0.192 0.000 1.073 98 V CA -0.069 62.416 62.300 0.307 0.000 1.098 98 V CB 1.207 33.104 31.823 0.123 0.000 1.000 98 V HN 0.636 nan 8.190 nan 0.000 0.484 99 N N 4.034 122.865 118.700 0.219 0.000 2.812 99 N HA 0.274 5.014 4.740 -0.000 0.000 0.262 99 N C -2.068 173.403 175.510 -0.064 0.000 1.241 99 N CA -0.349 52.738 53.050 0.062 0.000 0.854 99 N CB 1.008 39.536 38.487 0.068 0.000 1.506 99 N HN 0.500 nan 8.380 nan 0.000 0.576 100 F N 4.711 124.451 119.950 -0.350 0.000 2.635 100 F HA 0.443 4.970 4.527 -0.000 0.000 0.314 100 F C -1.839 173.704 175.800 -0.428 0.000 1.119 100 F CA -1.251 56.443 58.000 -0.510 0.000 1.000 100 F CB 1.762 40.273 39.000 -0.816 0.000 1.278 100 F HN 0.197 nan 8.300 nan 0.000 0.446 101 P HA -0.231 nan 4.420 nan 0.000 0.218 101 P C 0.816 177.776 177.300 -0.567 0.000 1.152 101 P CA 1.863 64.413 63.100 -0.918 0.000 0.857 101 P CB -0.105 30.623 31.700 -1.620 0.000 0.787 102 F N -0.906 119.077 119.950 0.054 0.000 2.730 102 F HA 0.313 4.840 4.527 -0.000 0.000 0.295 102 F C 0.950 176.830 175.800 0.133 0.000 1.143 102 F CA -0.674 57.387 58.000 0.101 0.000 1.367 102 F CB -0.051 39.025 39.000 0.128 0.000 0.970 102 F HN -0.253 nan 8.300 nan 0.000 0.514 103 L N 1.339 122.696 121.223 0.225 0.000 2.365 103 L HA 0.484 4.824 4.340 -0.000 0.000 0.273 103 L C -0.056 176.891 176.870 0.129 0.000 1.000 103 L CA -1.539 53.428 54.840 0.213 0.000 0.819 103 L CB 2.036 44.194 42.059 0.165 0.000 1.284 103 L HN -0.148 nan 8.230 nan 0.000 0.418 104 V N -0.107 119.901 119.914 0.157 0.000 2.694 104 V HA 0.138 4.258 4.120 -0.000 0.000 0.306 104 V C 0.157 176.280 176.094 0.047 0.000 1.054 104 V CA -0.446 61.920 62.300 0.109 0.000 1.161 104 V CB 0.108 32.015 31.823 0.140 0.000 0.916 104 V HN 0.624 nan 8.190 nan 0.000 0.490 105 K N 3.575 123.993 120.400 0.030 0.000 2.234 105 K HA 0.554 4.874 4.320 -0.000 0.000 0.282 105 K C -0.585 175.989 176.600 -0.043 0.000 1.039 105 K CA -0.576 55.699 56.287 -0.019 0.000 0.928 105 K CB 1.290 33.773 32.500 -0.027 0.000 1.039 105 K HN 0.802 nan 8.250 nan 0.000 0.470 106 L N 4.714 125.888 121.223 -0.082 0.000 2.352 106 L HA 0.193 4.533 4.340 -0.000 0.000 0.272 106 L C 0.762 177.506 176.870 -0.210 0.000 1.109 106 L CA 0.461 55.238 54.840 -0.105 0.000 0.952 106 L CB 0.201 42.209 42.059 -0.084 0.000 1.314 106 L HN 0.649 nan 8.230 nan 0.000 0.427 107 E N 3.691 123.691 120.200 -0.333 0.000 2.058 107 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 107 E C -0.312 175.693 176.600 -0.992 0.000 0.997 107 E CA 1.520 57.482 56.400 -0.729 0.000 0.801 107 E CB -0.055 29.019 29.700 -1.043 0.000 0.746 107 E HN 0.509 nan 8.360 nan 0.000 0.450 108 F N -1.376 118.484 119.950 -0.150 0.000 2.626 108 F HA 0.560 5.087 4.527 -0.000 0.000 0.311 108 F C 0.214 176.033 175.800 0.032 0.000 1.088 108 F CA -0.733 57.261 58.000 -0.009 0.000 0.949 108 F CB 1.884 40.953 39.000 0.114 0.000 1.322 108 F HN -0.234 nan 8.300 nan 0.000 0.461 109 S N 1.741 117.633 115.700 0.321 0.000 2.546 109 S HA 0.887 5.357 4.470 -0.000 0.000 0.272 109 S C -1.197 173.650 174.600 0.411 0.000 1.140 109 S CA -0.599 57.717 58.200 0.193 0.000 0.920 109 S CB 1.506 64.655 63.200 -0.086 0.000 1.083 109 S HN 0.840 nan 8.310 nan 0.000 0.476 110 F N -0.091 120.118 119.950 0.432 0.000 2.926 110 F HA 0.824 5.351 4.527 -0.000 0.000 0.321 110 F C -0.972 175.041 175.800 0.355 0.000 1.168 110 F CA -1.137 57.066 58.000 0.338 0.000 0.890 110 F CB 0.786 39.853 39.000 0.112 0.000 1.357 110 F HN 0.761 nan 8.300 nan 0.000 0.468 111 K N -0.556 120.139 120.400 0.492 0.000 2.507 111 K HA 0.819 5.139 4.320 -0.000 0.000 0.284 111 K C -2.135 174.638 176.600 0.289 0.000 1.038 111 K CA -0.693 55.770 56.287 0.294 0.000 0.903 111 K CB 2.728 35.260 32.500 0.054 0.000 1.531 111 K HN 0.816 nan 8.250 nan 0.000 0.430 112 D N -1.434 119.106 120.400 0.233 0.000 3.703 112 D HA 0.141 4.781 4.640 -0.000 0.000 0.315 112 D C -0.074 176.305 176.300 0.131 0.000 1.464 112 D CA -0.675 53.431 54.000 0.176 0.000 0.982 112 D CB -0.092 40.824 40.800 0.193 0.000 1.391 112 D HN 0.488 nan 8.370 nan 0.000 0.625 113 N N -0.560 118.208 118.700 0.113 0.000 2.376 113 N HA 0.029 4.769 4.740 -0.000 0.000 0.177 113 N C 1.398 176.955 175.510 0.078 0.000 1.024 113 N CA 1.208 54.309 53.050 0.085 0.000 0.893 113 N CB 0.161 38.688 38.487 0.067 0.000 0.980 113 N HN 0.559 nan 8.380 nan 0.000 0.439 114 S N 0.745 116.496 115.700 0.085 0.000 2.527 114 S HA 0.087 4.557 4.470 -0.000 0.000 0.227 114 S C 0.618 175.223 174.600 0.008 0.000 1.059 114 S CA 0.126 58.358 58.200 0.053 0.000 0.919 114 S CB 0.216 63.445 63.200 0.049 0.000 0.805 114 S HN 0.332 nan 8.310 nan 0.000 0.500 115 N N -0.593 118.101 118.700 -0.010 0.000 2.825 115 N HA 0.600 5.340 4.740 -0.000 0.000 0.253 115 N C -1.590 173.748 175.510 -0.287 0.000 1.426 115 N CA -0.753 52.178 53.050 -0.198 0.000 0.851 115 N CB 0.476 38.758 38.487 -0.341 0.000 1.470 115 N HN 0.090 nan 8.380 nan 0.000 0.517 116 L N -0.094 120.802 121.223 -0.545 0.000 2.334 116 L HA 0.578 4.918 4.340 -0.000 0.000 0.275 116 L C -0.974 175.526 176.870 -0.617 0.000 1.036 116 L CA -0.768 53.658 54.840 -0.691 0.000 0.807 116 L CB 0.573 41.957 42.059 -1.126 0.000 1.231 116 L HN 0.497 nan 8.230 nan 0.000 0.438 117 Y N 1.699 121.678 120.300 -0.534 0.000 2.462 117 Y HA 0.639 5.189 4.550 -0.000 0.000 0.346 117 Y C -0.213 175.511 175.900 -0.293 0.000 0.976 117 Y CA -0.991 56.794 58.100 -0.524 0.000 1.044 117 Y CB 2.028 39.813 38.460 -1.126 0.000 1.230 117 Y HN 0.350 nan 8.280 nan 0.000 0.455 118 M N 3.509 123.092 119.600 -0.029 0.000 2.067 118 M HA 0.332 4.812 4.480 -0.000 0.000 0.286 118 M C -1.382 174.916 176.300 -0.003 0.000 0.922 118 M CA -0.733 54.579 55.300 0.021 0.000 0.937 118 M CB 1.785 34.417 32.600 0.054 0.000 1.550 118 M HN 0.331 nan 8.290 nan 0.000 0.433 119 V N 5.153 125.068 119.914 0.001 0.000 2.338 119 V HA 0.215 4.335 4.120 -0.000 0.000 0.255 119 V C 0.453 176.512 176.094 -0.058 0.000 1.082 119 V CA -0.150 62.130 62.300 -0.033 0.000 0.951 119 V CB -0.023 31.809 31.823 0.015 0.000 1.102 119 V HN 0.757 nan 8.190 nan 0.000 0.489 120 M N 2.490 122.112 119.600 0.036 0.000 2.283 120 M HA 0.400 4.880 4.480 -0.000 0.000 0.314 120 M C 0.360 176.794 176.300 0.223 0.000 1.153 120 M CA -0.513 54.839 55.300 0.086 0.000 1.084 120 M CB 0.438 33.110 32.600 0.120 0.000 1.468 120 M HN 0.609 nan 8.290 nan 0.000 0.474 121 E N 1.020 121.350 120.200 0.217 0.000 2.290 121 E HA 0.028 4.378 4.350 -0.000 0.000 0.277 121 E C -1.589 175.198 176.600 0.311 0.000 1.035 121 E CA -0.195 56.399 56.400 0.323 0.000 0.873 121 E CB 0.592 30.405 29.700 0.189 0.000 1.029 121 E HN 0.455 nan 8.360 nan 0.000 0.419 122 Y N 5.076 125.496 120.300 0.199 0.000 2.359 122 Y HA 0.271 4.821 4.550 -0.000 0.000 0.334 122 Y C -0.703 175.256 175.900 0.099 0.000 1.058 122 Y CA -0.603 57.577 58.100 0.133 0.000 1.244 122 Y CB 0.711 39.244 38.460 0.122 0.000 1.187 122 Y HN 0.271 nan 8.280 nan 0.000 0.510 123 V N 4.005 123.645 119.914 -0.455 0.000 2.444 123 V HA 0.778 4.898 4.120 -0.000 0.000 0.294 123 V C 0.237 175.933 176.094 -0.664 0.000 1.022 123 V CA -0.126 61.918 62.300 -0.426 0.000 0.850 123 V CB 0.710 32.448 31.823 -0.141 0.000 0.992 123 V HN 0.935 nan 8.190 nan 0.000 0.426 124 A N 3.855 126.348 122.820 -0.544 0.000 1.984 124 A HA 0.382 4.702 4.320 -0.000 0.000 0.214 124 A C 2.025 179.535 177.584 -0.123 0.000 1.173 124 A CA 1.154 52.984 52.037 -0.346 0.000 0.673 124 A CB -0.851 18.037 19.000 -0.188 0.000 0.830 124 A HN 1.413 nan 8.150 nan 0.000 0.453 125 G N 0.120 108.870 108.800 -0.084 0.000 2.908 125 G HA2 0.200 4.160 3.960 -0.000 0.000 0.218 125 G HA3 0.200 4.160 3.960 -0.000 0.000 0.218 125 G C 0.941 175.861 174.900 0.034 0.000 1.311 125 G CA 1.390 46.485 45.100 -0.007 0.000 0.787 125 G HN 1.832 nan 8.290 nan 0.000 0.700 126 G N -2.443 106.376 108.800 0.031 0.000 2.350 126 G HA2 0.379 4.339 3.960 -0.000 0.000 0.304 126 G HA3 0.379 4.339 3.960 -0.000 0.000 0.304 126 G C -1.063 173.881 174.900 0.074 0.000 1.421 126 G CA -0.308 44.831 45.100 0.066 0.000 0.934 126 G HN 0.504 nan 8.290 nan 0.000 0.632 127 E N 0.032 120.288 120.200 0.093 0.000 2.383 127 E HA 0.269 4.619 4.350 -0.000 0.000 0.264 127 E C 1.564 178.246 176.600 0.137 0.000 1.050 127 E CA -0.216 56.244 56.400 0.100 0.000 0.896 127 E CB 1.512 31.280 29.700 0.113 0.000 0.982 127 E HN 0.575 nan 8.360 nan 0.000 0.424 128 M N 3.366 123.028 119.600 0.103 0.000 2.159 128 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 128 M C 1.674 178.066 176.300 0.154 0.000 1.063 128 M CA 1.458 56.820 55.300 0.104 0.000 1.110 128 M CB -0.087 32.517 32.600 0.006 0.000 1.374 128 M HN 0.688 nan 8.290 nan 0.000 0.411 129 F N 0.553 120.511 119.950 0.015 0.000 2.091 129 F HA -0.276 4.251 4.527 -0.000 0.000 0.299 129 F C 2.086 177.910 175.800 0.041 0.000 1.103 129 F CA 2.340 60.352 58.000 0.019 0.000 1.228 129 F CB -0.581 38.434 39.000 0.025 0.000 0.984 129 F HN 0.210 nan 8.300 nan 0.000 0.477 130 S N -0.644 115.240 115.700 0.308 0.000 2.344 130 S HA -0.273 4.197 4.470 -0.000 0.000 0.217 130 S C 2.286 176.942 174.600 0.093 0.000 1.033 130 S CA 1.626 59.938 58.200 0.187 0.000 1.017 130 S CB -1.606 61.722 63.200 0.212 0.000 0.941 130 S HN 0.764 nan 8.310 nan 0.000 0.430 131 H N 0.547 119.709 119.070 0.153 0.000 2.457 131 H HA 0.084 4.640 4.556 -0.000 0.000 0.297 131 H C 2.056 177.506 175.328 0.202 0.000 1.092 131 H CA 1.738 57.894 56.048 0.178 0.000 1.309 131 H CB -0.649 29.302 29.762 0.314 0.000 1.382 131 H HN 0.226 nan 8.280 nan 0.000 0.535 132 L N 0.931 122.219 121.223 0.108 0.000 2.072 132 L HA 0.029 4.369 4.340 -0.000 0.000 0.205 132 L C 2.965 179.780 176.870 -0.092 0.000 1.079 132 L CA 2.565 57.375 54.840 -0.051 0.000 0.752 132 L CB -1.011 40.899 42.059 -0.248 0.000 0.906 132 L HN 0.564 nan 8.230 nan 0.000 0.436 133 R N -0.088 120.314 120.500 -0.163 0.000 2.148 133 R HA -0.089 4.251 4.340 -0.000 0.000 0.227 133 R C 2.369 178.635 176.300 -0.056 0.000 1.103 133 R CA 1.605 57.610 56.100 -0.158 0.000 0.983 133 R CB -1.211 28.942 30.300 -0.244 0.000 0.874 133 R HN 0.568 nan 8.270 nan 0.000 0.451 134 R N -0.083 120.406 120.500 -0.018 0.000 2.055 134 R HA -0.042 4.298 4.340 -0.000 0.000 0.228 134 R C 2.263 178.564 176.300 0.002 0.000 1.143 134 R CA 1.826 57.923 56.100 -0.004 0.000 0.945 134 R CB -0.349 29.949 30.300 -0.002 0.000 0.841 134 R HN 0.332 nan 8.270 nan 0.000 0.429 135 I N -0.022 120.571 120.570 0.038 0.000 2.546 135 I HA 0.064 4.234 4.170 -0.000 0.000 0.255 135 I C 1.976 178.140 176.117 0.079 0.000 1.163 135 I CA 0.922 62.257 61.300 0.057 0.000 1.457 135 I CB -1.176 36.897 38.000 0.120 0.000 1.092 135 I HN 0.794 nan 8.210 nan 0.000 0.434 136 G N 1.618 110.454 108.800 0.060 0.000 5.064 136 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.277 136 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.277 136 G C 0.480 175.385 174.900 0.007 0.000 1.580 136 G CA 0.203 45.318 45.100 0.025 0.000 1.109 136 G HN 0.867 nan 8.290 nan 0.000 0.695 137 R N -0.166 120.376 120.500 0.069 0.000 2.808 137 R HA 0.771 5.111 4.340 -0.000 0.000 0.272 137 R C -0.897 175.579 176.300 0.293 0.000 0.995 137 R CA -1.053 55.072 56.100 0.041 0.000 0.917 137 R CB 1.096 31.420 30.300 0.040 0.000 1.217 137 R HN 0.352 nan 8.270 nan 0.000 0.471 138 F N 0.566 120.457 119.950 -0.098 0.000 2.470 138 F HA 0.495 5.022 4.527 -0.000 0.000 0.329 138 F C 1.170 176.946 175.800 -0.040 0.000 1.072 138 F CA -1.057 56.833 58.000 -0.183 0.000 0.989 138 F CB 2.055 40.794 39.000 -0.435 0.000 1.193 138 F HN 0.868 nan 8.300 nan 0.000 0.481 139 S N 0.956 116.786 115.700 0.215 0.000 2.568 139 S HA 0.031 4.501 4.470 -0.000 0.000 0.282 139 S C 1.042 175.731 174.600 0.150 0.000 1.338 139 S CA -0.346 57.946 58.200 0.155 0.000 1.045 139 S CB 0.224 63.491 63.200 0.111 0.000 0.873 139 S HN 0.779 nan 8.310 nan 0.000 0.516 140 E N 1.777 122.034 120.200 0.095 0.000 2.097 140 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 140 E C -0.606 175.983 176.600 -0.018 0.000 1.000 140 E CA 1.529 57.990 56.400 0.102 0.000 0.804 140 E CB -0.623 29.136 29.700 0.097 0.000 0.740 140 E HN 0.646 nan 8.360 nan 0.000 0.454 141 P HA -0.180 nan 4.420 nan 0.000 0.226 141 P C 1.025 178.246 177.300 -0.132 0.000 1.153 141 P CA 1.252 64.230 63.100 -0.203 0.000 0.777 141 P CB 0.061 31.649 31.700 -0.188 0.000 0.794 142 H N 1.178 120.156 119.070 -0.153 0.000 2.317 142 H HA 0.139 4.695 4.556 -0.000 0.000 0.304 142 H C 1.936 177.192 175.328 -0.121 0.000 1.067 142 H CA 1.804 57.732 56.048 -0.200 0.000 1.352 142 H CB -0.666 29.014 29.762 -0.137 0.000 1.398 142 H HN -0.027 nan 8.280 nan 0.000 0.510 143 A N 1.396 124.389 122.820 0.288 0.000 1.933 143 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 143 A C 2.594 180.368 177.584 0.316 0.000 1.175 143 A CA 1.535 53.788 52.037 0.359 0.000 0.628 143 A CB -0.633 18.549 19.000 0.305 0.000 0.814 143 A HN 0.462 nan 8.150 nan 0.000 0.444 144 R N -1.668 118.900 120.500 0.114 0.000 2.105 144 R HA -0.180 4.160 4.340 -0.000 0.000 0.239 144 R C 1.914 178.239 176.300 0.042 0.000 1.135 144 R CA 1.843 57.819 56.100 -0.205 0.000 0.967 144 R CB -0.447 29.348 30.300 -0.841 0.000 0.861 144 R HN 0.493 nan 8.270 nan 0.000 0.442 145 F N 0.471 120.299 119.950 -0.204 0.000 2.095 145 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 145 F C 1.487 177.207 175.800 -0.133 0.000 1.104 145 F CA 1.587 59.417 58.000 -0.282 0.000 1.232 145 F CB -0.588 38.090 39.000 -0.537 0.000 0.987 145 F HN 0.047 nan 8.300 nan 0.000 0.475 146 Y N -0.396 119.922 120.300 0.030 0.000 2.184 146 Y HA -0.105 4.445 4.550 -0.000 0.000 0.290 146 Y C 2.681 178.559 175.900 -0.038 0.000 1.129 146 Y CA 0.478 58.524 58.100 -0.090 0.000 1.144 146 Y CB -0.938 37.592 38.460 0.118 0.000 0.995 146 Y HN 0.124 nan 8.280 nan 0.000 0.513 147 A N 0.692 123.710 122.820 0.331 0.000 1.948 147 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 147 A C 2.392 180.206 177.584 0.382 0.000 1.177 147 A CA 1.905 54.189 52.037 0.412 0.000 0.636 147 A CB -1.208 18.205 19.000 0.689 0.000 0.815 147 A HN 0.472 nan 8.150 nan 0.000 0.449 148 A N -0.656 122.361 122.820 0.329 0.000 1.865 148 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 148 A C 2.130 179.792 177.584 0.131 0.000 1.191 148 A CA 1.872 53.998 52.037 0.149 0.000 0.623 148 A CB -0.698 18.227 19.000 -0.124 0.000 0.826 148 A HN 0.673 nan 8.150 nan 0.000 0.444 149 Q N -0.828 118.893 119.800 -0.131 0.000 2.084 149 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 149 Q C 2.230 178.178 176.000 -0.088 0.000 0.978 149 Q CA 1.876 57.493 55.803 -0.310 0.000 0.844 149 Q CB -0.429 27.754 28.738 -0.925 0.000 0.898 149 Q HN 0.592 nan 8.270 nan 0.000 0.426 150 I N -0.138 120.348 120.570 -0.139 0.000 2.179 150 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 150 I C 2.396 178.324 176.117 -0.315 0.000 1.088 150 I CA 0.824 61.925 61.300 -0.333 0.000 1.357 150 I CB -1.008 36.763 38.000 -0.382 0.000 1.051 150 I HN 0.172 nan 8.210 nan 0.000 0.409 151 V N 0.307 120.230 119.914 0.014 0.000 2.282 151 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 151 V C 2.489 178.699 176.094 0.193 0.000 1.057 151 V CA 2.170 64.601 62.300 0.218 0.000 1.032 151 V CB -0.792 31.151 31.823 0.200 0.000 0.645 151 V HN 0.456 nan 8.190 nan 0.000 0.447 152 L N 0.345 121.717 121.223 0.248 0.000 1.976 152 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 152 L C 2.918 179.941 176.870 0.255 0.000 1.071 152 L CA 2.337 57.393 54.840 0.359 0.000 0.746 152 L CB -1.123 41.320 42.059 0.640 0.000 0.890 152 L HN 0.570 nan 8.230 nan 0.000 0.432 153 T N -1.569 113.115 114.554 0.217 0.000 2.803 153 T HA -0.240 4.110 4.350 -0.000 0.000 0.269 153 T C 1.768 176.447 174.700 -0.036 0.000 1.052 153 T CA 1.303 63.347 62.100 -0.093 0.000 1.136 153 T CB -0.565 68.349 68.868 0.076 0.000 0.864 153 T HN 0.286 nan 8.240 nan 0.000 0.467 154 F N 0.929 120.716 119.950 -0.272 0.000 2.325 154 F HA 0.084 4.611 4.527 -0.000 0.000 0.299 154 F C 2.772 178.238 175.800 -0.557 0.000 1.090 154 F CA 0.916 58.544 58.000 -0.620 0.000 1.392 154 F CB -0.057 38.331 39.000 -1.021 0.000 1.053 154 F HN 0.356 nan 8.300 nan 0.000 0.521 155 E N 0.198 120.409 120.200 0.019 0.000 2.072 155 E HA -0.265 4.085 4.350 -0.000 0.000 0.191 155 E C 2.030 178.635 176.600 0.009 0.000 0.985 155 E CA 1.042 57.489 56.400 0.078 0.000 0.801 155 E CB -0.273 29.503 29.700 0.127 0.000 0.750 155 E HN 0.459 nan 8.360 nan 0.000 0.452 156 Y N 1.437 121.613 120.300 -0.206 0.000 2.089 156 Y HA -0.224 4.326 4.550 -0.000 0.000 0.282 156 Y C 2.009 177.761 175.900 -0.246 0.000 1.139 156 Y CA 1.783 59.695 58.100 -0.314 0.000 1.123 156 Y CB -0.524 37.325 38.460 -1.018 0.000 0.980 156 Y HN 0.001 nan 8.280 nan 0.000 0.493 157 L N -0.634 120.415 121.223 -0.289 0.000 1.971 157 L HA -0.342 3.998 4.340 -0.000 0.000 0.215 157 L C 2.567 179.325 176.870 -0.187 0.000 1.072 157 L CA 1.883 56.572 54.840 -0.253 0.000 0.758 157 L CB -1.036 41.034 42.059 0.018 0.000 0.889 157 L HN 0.315 nan 8.230 nan 0.000 0.433 158 H N -0.392 118.541 119.070 -0.228 0.000 2.426 158 H HA -0.141 4.415 4.556 -0.000 0.000 0.298 158 H C 2.566 177.769 175.328 -0.208 0.000 1.107 158 H CA 1.388 57.323 56.048 -0.189 0.000 1.298 158 H CB -0.620 29.096 29.762 -0.077 0.000 1.377 158 H HN 0.436 nan 8.280 nan 0.000 0.519 159 S N 0.010 115.639 115.700 -0.118 0.000 2.474 159 S HA -0.043 4.427 4.470 -0.000 0.000 0.235 159 S C 1.728 176.147 174.600 -0.302 0.000 0.997 159 S CA 0.633 58.729 58.200 -0.172 0.000 0.949 159 S CB -0.367 62.732 63.200 -0.169 0.000 0.766 159 S HN 0.375 nan 8.310 nan 0.000 0.517 160 L N 0.981 121.926 121.223 -0.463 0.000 2.628 160 L HA 0.264 4.604 4.340 -0.000 0.000 0.229 160 L C -0.174 176.389 176.870 -0.512 0.000 1.137 160 L CA 0.005 54.451 54.840 -0.656 0.000 0.909 160 L CB -0.396 40.985 42.059 -1.130 0.000 1.137 160 L HN 0.159 nan 8.230 nan 0.000 0.470 161 D N 0.699 120.904 120.400 -0.324 0.000 2.907 161 D HA -0.160 4.480 4.640 -0.000 0.000 0.226 161 D C -0.150 176.002 176.300 -0.246 0.000 1.141 161 D CA 0.751 54.600 54.000 -0.253 0.000 0.779 161 D CB -1.210 39.459 40.800 -0.218 0.000 1.095 161 D HN 0.271 nan 8.370 nan 0.000 0.430 162 L N 0.906 121.989 121.223 -0.234 0.000 2.296 162 L HA 0.485 4.824 4.340 -0.000 0.000 0.286 162 L C 0.710 177.530 176.870 -0.083 0.000 1.023 162 L CA -0.612 54.149 54.840 -0.132 0.000 0.812 162 L CB 1.582 43.580 42.059 -0.101 0.000 1.223 162 L HN -0.081 nan 8.230 nan 0.000 0.421 163 I N 3.199 123.720 120.570 -0.081 0.000 2.304 163 I HA 0.041 4.211 4.170 -0.000 0.000 0.291 163 I C 0.362 176.474 176.117 -0.008 0.000 1.018 163 I CA -0.331 60.903 61.300 -0.111 0.000 1.260 163 I CB 1.301 39.231 38.000 -0.116 0.000 1.390 163 I HN 0.634 nan 8.210 nan 0.000 0.475 164 Y N 8.030 128.218 120.300 -0.186 0.000 2.163 164 Y HA -0.182 4.368 4.550 -0.000 0.000 0.288 164 Y C 1.593 177.415 175.900 -0.130 0.000 1.136 164 Y CA 1.264 59.245 58.100 -0.198 0.000 1.147 164 Y CB 0.030 38.317 38.460 -0.288 0.000 0.987 164 Y HN 0.625 nan 8.280 nan 0.000 0.509 165 R N 0.937 121.344 120.500 -0.154 0.000 3.266 165 R HA -0.273 4.067 4.340 -0.000 0.000 0.245 165 R C -0.818 175.371 176.300 -0.186 0.000 0.941 165 R CA 1.170 57.199 56.100 -0.118 0.000 0.638 165 R CB -2.462 27.831 30.300 -0.011 0.000 1.019 165 R HN 0.476 nan 8.270 nan 0.000 0.462 166 D N -0.386 119.818 120.400 -0.328 0.000 3.048 166 D HA 0.106 4.746 4.640 -0.000 0.000 0.290 166 D C -0.832 175.397 176.300 -0.117 0.000 1.667 166 D CA -0.529 53.249 54.000 -0.369 0.000 0.835 166 D CB 0.243 40.555 40.800 -0.813 0.000 1.438 166 D HN 0.284 nan 8.370 nan 0.000 0.463 167 L N 2.360 123.686 121.223 0.172 0.000 2.410 167 L HA 0.426 4.766 4.340 -0.000 0.000 0.273 167 L C -0.228 176.529 176.870 -0.187 0.000 1.152 167 L CA 0.792 55.764 54.840 0.220 0.000 0.855 167 L CB 0.010 42.283 42.059 0.357 0.000 1.129 167 L HN 0.196 nan 8.230 nan 0.000 0.463 168 K N 3.792 124.021 120.400 -0.286 0.000 2.639 168 K HA 0.337 4.657 4.320 -0.000 0.000 0.279 168 K C -2.814 173.645 176.600 -0.235 0.000 0.976 168 K CA -1.136 54.774 56.287 -0.628 0.000 0.861 168 K CB 0.903 32.914 32.500 -0.814 0.000 1.436 168 K HN 0.141 nan 8.250 nan 0.000 0.400 169 P HA -0.256 nan 4.420 nan 0.000 0.217 169 P C 0.563 177.888 177.300 0.042 0.000 1.151 169 P CA 1.593 64.704 63.100 0.019 0.000 0.849 169 P CB 0.227 32.008 31.700 0.134 0.000 0.787 170 E N -0.456 119.750 120.200 0.010 0.000 2.153 170 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 170 E C 1.617 178.196 176.600 -0.035 0.000 0.988 170 E CA 0.858 57.238 56.400 -0.033 0.000 0.811 170 E CB -0.561 29.057 29.700 -0.137 0.000 0.746 170 E HN 0.237 nan 8.360 nan 0.000 0.466 171 N N 0.024 118.695 118.700 -0.048 0.000 2.521 171 N HA 0.030 4.769 4.740 -0.000 0.000 0.188 171 N C -0.590 174.916 175.510 -0.007 0.000 1.146 171 N CA 0.455 53.495 53.050 -0.017 0.000 0.893 171 N CB 0.264 38.763 38.487 0.019 0.000 0.975 171 N HN 0.119 nan 8.380 nan 0.000 0.451 172 L N 1.222 122.430 121.223 -0.024 0.000 2.294 172 L HA 0.530 4.870 4.340 -0.000 0.000 0.283 172 L C 0.171 177.023 176.870 -0.030 0.000 1.015 172 L CA -0.623 54.190 54.840 -0.046 0.000 0.831 172 L CB 0.935 42.939 42.059 -0.092 0.000 1.217 172 L HN -0.127 nan 8.230 nan 0.000 0.420 173 L N 3.637 124.851 121.223 -0.015 0.000 2.352 173 L HA 0.739 5.079 4.340 -0.000 0.000 0.269 173 L C -0.113 176.741 176.870 -0.027 0.000 1.034 173 L CA -0.693 54.143 54.840 -0.006 0.000 0.806 173 L CB 1.395 43.460 42.059 0.009 0.000 1.244 173 L HN 0.442 nan 8.230 nan 0.000 0.447 174 I N 1.200 121.758 120.570 -0.020 0.000 2.378 174 I HA 0.401 4.571 4.170 -0.000 0.000 0.291 174 I C -0.435 175.672 176.117 -0.017 0.000 0.992 174 I CA -0.787 60.491 61.300 -0.036 0.000 1.154 174 I CB 1.263 39.232 38.000 -0.051 0.000 1.315 174 I HN 0.669 nan 8.210 nan 0.000 0.448 175 D N 3.949 124.359 120.400 0.017 0.000 2.361 175 D HA 0.027 4.667 4.640 -0.000 0.000 0.239 175 D C 0.960 177.263 176.300 0.004 0.000 1.200 175 D CA 0.005 54.027 54.000 0.036 0.000 0.915 175 D CB 0.954 41.827 40.800 0.121 0.000 1.170 175 D HN 0.350 nan 8.370 nan 0.000 0.444 176 Q N 0.293 120.099 119.800 0.010 0.000 2.373 176 Q HA -0.034 4.306 4.340 -0.000 0.000 0.206 176 Q C 0.656 176.668 176.000 0.019 0.000 0.942 176 Q CA 0.489 56.295 55.803 0.005 0.000 0.953 176 Q CB 0.282 29.025 28.738 0.009 0.000 1.022 176 Q HN 0.503 nan 8.270 nan 0.000 0.502 177 Q N -1.901 117.930 119.800 0.051 0.000 2.164 177 Q HA 0.185 4.525 4.340 -0.000 0.000 0.226 177 Q C 0.520 176.608 176.000 0.146 0.000 0.813 177 Q CA 0.435 56.302 55.803 0.106 0.000 0.978 177 Q CB 0.877 29.698 28.738 0.139 0.000 1.149 177 Q HN 0.405 nan 8.270 nan 0.000 0.489 178 G N 0.315 109.134 108.800 0.032 0.000 2.199 178 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.254 178 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.254 178 G C -0.249 174.676 174.900 0.042 0.000 0.982 178 G CA 0.335 45.371 45.100 -0.108 0.000 0.632 178 G HN 0.309 nan 8.290 nan 0.000 0.529 179 Y N 0.264 120.616 120.300 0.086 0.000 2.295 179 Y HA 0.670 5.220 4.550 -0.000 0.000 0.331 179 Y C 1.604 177.489 175.900 -0.025 0.000 1.311 179 Y CA -0.732 57.407 58.100 0.065 0.000 1.430 179 Y CB 0.457 38.949 38.460 0.055 0.000 1.339 179 Y HN 0.140 nan 8.280 nan 0.000 0.552 180 I N 0.797 121.372 120.570 0.009 0.000 2.764 180 I HA 0.167 4.337 4.170 -0.000 0.000 0.294 180 I C -0.524 175.649 176.117 0.093 0.000 1.045 180 I CA -0.349 60.909 61.300 -0.069 0.000 1.340 180 I CB 1.093 38.955 38.000 -0.231 0.000 1.436 180 I HN 0.484 nan 8.210 nan 0.000 0.567 181 Q N 3.365 123.207 119.800 0.069 0.000 2.526 181 Q HA 0.295 4.635 4.340 -0.000 0.000 0.238 181 Q C -1.518 174.538 176.000 0.092 0.000 0.866 181 Q CA -0.264 55.617 55.803 0.130 0.000 0.801 181 Q CB 1.646 30.443 28.738 0.099 0.000 1.380 181 Q HN 0.411 nan 8.270 nan 0.000 0.446 182 V N 2.696 122.678 119.914 0.112 0.000 2.572 182 V HA 0.383 4.503 4.120 -0.000 0.000 0.291 182 V C 0.449 176.648 176.094 0.176 0.000 1.039 182 V CA 0.353 62.686 62.300 0.055 0.000 1.055 182 V CB 1.189 32.968 31.823 -0.072 0.000 0.969 182 V HN 0.758 nan 8.190 nan 0.000 0.482 183 T N 2.832 117.470 114.554 0.140 0.000 2.907 183 T HA 0.478 4.828 4.350 -0.000 0.000 0.290 183 T C -0.748 174.060 174.700 0.181 0.000 1.066 183 T CA -0.234 61.988 62.100 0.202 0.000 1.012 183 T CB 1.223 70.168 68.868 0.128 0.000 1.184 183 T HN 0.946 nan 8.240 nan 0.000 0.522 184 D N 0.982 121.507 120.400 0.207 0.000 4.465 184 D HA -0.163 4.477 4.640 -0.000 0.000 0.244 184 D C -0.745 175.585 176.300 0.049 0.000 1.062 184 D CA 0.398 54.457 54.000 0.098 0.000 1.227 184 D CB -1.202 39.572 40.800 -0.042 0.000 0.829 184 D HN 0.444 nan 8.370 nan 0.000 0.402 185 F N 1.615 121.612 119.950 0.078 0.000 2.730 185 F HA 0.382 4.909 4.527 -0.000 0.000 0.295 185 F C 2.081 177.896 175.800 0.024 0.000 1.143 185 F CA 0.238 58.302 58.000 0.106 0.000 1.367 185 F CB 0.453 39.566 39.000 0.189 0.000 0.970 185 F HN 0.401 nan 8.300 nan 0.000 0.514 186 G N 0.476 109.281 108.800 0.008 0.000 2.545 186 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 186 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 186 G C 1.408 176.480 174.900 0.287 0.000 1.218 186 G CA 0.586 45.752 45.100 0.111 0.000 0.787 186 G HN 0.469 nan 8.290 nan 0.000 0.571 187 F N 2.097 122.003 119.950 -0.073 0.000 2.769 187 F HA 0.486 5.013 4.527 -0.000 0.000 0.304 187 F C 1.672 177.427 175.800 -0.074 0.000 1.158 187 F CA -0.632 57.322 58.000 -0.076 0.000 1.398 187 F CB -0.015 38.908 39.000 -0.129 0.000 1.094 187 F HN 0.137 nan 8.300 nan 0.000 0.553 188 A N 1.938 124.833 122.820 0.124 0.000 2.425 188 A HA 0.395 4.715 4.320 -0.000 0.000 0.249 188 A C 0.007 177.709 177.584 0.196 0.000 1.084 188 A CA -0.146 51.983 52.037 0.154 0.000 0.781 188 A CB 0.598 19.812 19.000 0.356 0.000 1.019 188 A HN 0.395 nan 8.150 nan 0.000 0.490 189 K N 0.803 121.287 120.400 0.142 0.000 2.469 189 K HA 0.521 4.841 4.320 -0.000 0.000 0.254 189 K C -0.780 175.862 176.600 0.069 0.000 0.939 189 K CA -0.846 55.515 56.287 0.124 0.000 0.812 189 K CB 1.637 34.182 32.500 0.075 0.000 1.301 189 K HN 0.656 nan 8.250 nan 0.000 0.433 190 R N 2.588 123.142 120.500 0.090 0.000 2.198 190 R HA 0.393 4.733 4.340 -0.000 0.000 0.339 190 R C -1.624 174.668 176.300 -0.013 0.000 1.020 190 R CA -0.266 55.826 56.100 -0.013 0.000 0.864 190 R CB 0.732 31.028 30.300 -0.006 0.000 1.105 190 R HN 0.314 nan 8.270 nan 0.000 0.463 191 V N 4.908 124.775 119.914 -0.078 0.000 2.851 191 V HA 0.314 4.434 4.120 -0.000 0.000 0.307 191 V C 0.240 176.268 176.094 -0.111 0.000 1.129 191 V CA -1.034 61.216 62.300 -0.084 0.000 0.932 191 V CB 1.961 33.709 31.823 -0.124 0.000 1.024 191 V HN 0.682 nan 8.190 nan 0.000 0.426 192 K N 2.243 122.593 120.400 -0.083 0.000 2.029 192 K HA 0.188 4.508 4.320 -0.000 0.000 0.205 192 K C 1.420 177.961 176.600 -0.097 0.000 1.042 192 K CA 1.386 57.623 56.287 -0.083 0.000 0.949 192 K CB 0.037 32.507 32.500 -0.050 0.000 0.740 192 K HN 0.851 nan 8.250 nan 0.000 0.442 193 G N 1.088 109.832 108.800 -0.093 0.000 3.372 193 G HA2 0.171 4.131 3.960 -0.000 0.000 0.178 193 G HA3 0.171 4.131 3.960 -0.000 0.000 0.178 193 G C -0.121 174.655 174.900 -0.208 0.000 1.817 193 G CA -0.172 44.859 45.100 -0.114 0.000 0.996 193 G HN 0.130 nan 8.290 nan 0.000 0.559 194 R N -1.043 119.284 120.500 -0.288 0.000 2.787 194 R HA 0.659 4.999 4.340 -0.000 0.000 0.271 194 R C -0.845 174.930 176.300 -0.875 0.000 0.993 194 R CA -0.390 55.362 56.100 -0.579 0.000 0.993 194 R CB 2.037 31.967 30.300 -0.617 0.000 1.155 194 R HN 0.465 nan 8.270 nan 0.000 0.486 195 T N -0.695 113.124 114.554 -1.224 0.000 2.838 195 T HA 0.523 4.873 4.350 -0.000 0.000 0.292 195 T C -0.880 172.950 174.700 -1.450 0.000 1.113 195 T CA -0.930 60.519 62.100 -1.084 0.000 1.008 195 T CB 1.363 69.859 68.868 -0.619 0.000 1.259 195 T HN 0.353 nan 8.240 nan 0.000 0.520 201 T N 3.819 118.519 114.554 0.244 0.000 2.769 201 T HA 0.295 4.645 4.350 -0.000 0.000 0.293 201 T C -0.852 174.051 174.700 0.339 0.000 0.931 201 T CA -0.521 61.759 62.100 0.300 0.000 1.139 201 T CB 1.578 70.660 68.868 0.357 0.000 0.881 201 T HN 0.370 nan 8.240 nan 0.000 0.532 202 P HA -0.281 nan 4.420 nan 0.000 0.222 202 P C 1.443 178.853 177.300 0.182 0.000 1.155 202 P CA 1.481 64.715 63.100 0.223 0.000 0.890 202 P CB 0.202 32.125 31.700 0.372 0.000 0.790 203 E N -0.978 119.301 120.200 0.131 0.000 2.338 203 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 203 E C 1.255 177.712 176.600 -0.239 0.000 1.007 203 E CA 1.124 57.479 56.400 -0.076 0.000 0.849 203 E CB -0.853 28.684 29.700 -0.272 0.000 0.774 203 E HN 0.453 nan 8.360 nan 0.000 0.506 204 Y N 0.688 121.133 120.300 0.243 0.000 2.444 204 Y HA 0.298 4.848 4.550 -0.000 0.000 0.249 204 Y C 1.157 177.246 175.900 0.315 0.000 1.134 204 Y CA -0.451 57.819 58.100 0.282 0.000 1.261 204 Y CB 0.387 38.963 38.460 0.193 0.000 1.143 204 Y HN -0.159 nan 8.280 nan 0.000 0.523 205 L N 1.447 122.821 121.223 0.252 0.000 2.455 205 L HA 0.286 4.626 4.340 -0.000 0.000 0.272 205 L C 0.652 177.420 176.870 -0.170 0.000 1.174 205 L CA -0.473 54.363 54.840 -0.008 0.000 0.869 205 L CB 0.368 42.327 42.059 -0.168 0.000 1.130 205 L HN 0.140 nan 8.230 nan 0.000 0.474 206 A N 6.531 129.056 122.820 -0.493 0.000 2.304 206 A HA 0.453 4.773 4.320 -0.000 0.000 0.271 206 A C -1.257 175.827 177.584 -0.832 0.000 1.091 206 A CA -1.398 49.904 52.037 -1.225 0.000 0.812 206 A CB 0.197 18.575 19.000 -1.035 0.000 1.056 206 A HN 0.624 nan 8.150 nan 0.000 0.489 207 P HA -0.249 nan 4.420 nan 0.000 0.217 207 P C 0.748 177.831 177.300 -0.363 0.000 1.158 207 P CA 1.917 64.696 63.100 -0.536 0.000 0.887 207 P CB 0.097 31.502 31.700 -0.491 0.000 0.792 208 E N 0.027 120.025 120.200 -0.337 0.000 2.065 208 E HA -0.183 4.167 4.350 -0.000 0.000 0.201 208 E C 2.263 178.762 176.600 -0.169 0.000 1.016 208 E CA 1.292 57.578 56.400 -0.189 0.000 0.818 208 E CB -1.067 28.555 29.700 -0.128 0.000 0.749 208 E HN 0.306 nan 8.360 nan 0.000 0.453 209 I N 0.395 120.779 120.570 -0.310 0.000 2.179 209 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 209 I C 2.385 178.367 176.117 -0.225 0.000 1.088 209 I CA 0.837 61.946 61.300 -0.318 0.000 1.357 209 I CB -0.444 37.233 38.000 -0.538 0.000 1.051 209 I HN 0.078 nan 8.210 nan 0.000 0.409 210 I N 0.857 121.241 120.570 -0.310 0.000 2.142 210 I HA -0.216 3.954 4.170 -0.000 0.000 0.240 210 I C 1.941 177.976 176.117 -0.137 0.000 1.078 210 I CA 1.023 62.133 61.300 -0.317 0.000 1.343 210 I CB -1.160 36.590 38.000 -0.417 0.000 1.046 210 I HN 0.248 nan 8.210 nan 0.000 0.405 211 L N 1.452 122.606 121.223 -0.115 0.000 2.933 211 L HA 0.200 4.540 4.340 -0.000 0.000 0.258 211 L C 1.779 178.654 176.870 0.009 0.000 1.253 211 L CA 0.494 55.307 54.840 -0.044 0.000 1.096 211 L CB -1.707 40.318 42.059 -0.055 0.000 1.432 211 L HN 0.602 nan 8.230 nan 0.000 0.418 212 S N -0.262 115.455 115.700 0.028 0.000 3.246 212 S HA -0.294 4.176 4.470 -0.000 0.000 0.397 212 S C 0.965 175.669 174.600 0.175 0.000 0.944 212 S CA 1.841 60.102 58.200 0.101 0.000 1.198 212 S CB -1.419 61.836 63.200 0.091 0.000 0.874 212 S HN 0.595 nan 8.310 nan 0.000 0.459 213 K N 0.124 120.613 120.400 0.148 0.000 2.419 213 K HA 0.851 5.171 4.320 -0.000 0.000 0.246 213 K C 0.624 177.330 176.600 0.176 0.000 1.037 213 K CA -0.109 56.292 56.287 0.191 0.000 0.982 213 K CB -0.223 32.332 32.500 0.092 0.000 1.283 213 K HN 1.492 nan 8.250 nan 0.000 0.500 214 G N 0.207 109.069 108.800 0.104 0.000 2.403 214 G HA2 0.506 4.466 3.960 -0.000 0.000 0.259 214 G HA3 0.506 4.466 3.960 -0.000 0.000 0.259 214 G C -0.319 174.403 174.900 -0.297 0.000 1.244 214 G CA 0.134 44.974 45.100 -0.434 0.000 0.849 214 G HN 0.981 nan 8.290 nan 0.000 0.532 215 Y N 1.208 121.201 120.300 -0.511 0.000 2.602 215 Y HA 0.763 5.313 4.550 -0.000 0.000 0.342 215 Y C -0.204 175.502 175.900 -0.325 0.000 1.029 215 Y CA -1.633 56.273 58.100 -0.324 0.000 1.080 215 Y CB 1.638 39.947 38.460 -0.251 0.000 1.284 215 Y HN 0.601 nan 8.280 nan 0.000 0.485 216 N N -0.002 118.702 118.700 0.006 0.000 3.439 216 N HA 0.176 4.916 4.740 -0.000 0.000 0.343 216 N C 0.070 175.563 175.510 -0.029 0.000 1.597 216 N CA -0.533 52.461 53.050 -0.093 0.000 0.733 216 N CB 0.633 39.050 38.487 -0.116 0.000 1.973 216 N HN 0.821 nan 8.380 nan 0.000 0.646 217 K N -1.247 119.054 120.400 -0.164 0.000 2.362 217 K HA -0.038 4.282 4.320 -0.000 0.000 0.202 217 K C 1.458 177.984 176.600 -0.123 0.000 1.045 217 K CA 1.576 57.656 56.287 -0.345 0.000 0.936 217 K CB -0.506 31.600 32.500 -0.657 0.000 0.747 217 K HN 0.454 nan 8.250 nan 0.000 0.467 218 A N 1.407 124.274 122.820 0.078 0.000 2.125 218 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 218 A C 2.231 179.963 177.584 0.246 0.000 1.156 218 A CA 1.060 53.262 52.037 0.275 0.000 0.671 218 A CB -0.464 18.677 19.000 0.234 0.000 0.794 218 A HN 0.179 nan 8.150 nan 0.000 0.459 219 V N 0.401 120.375 119.914 0.100 0.000 2.490 219 V HA -0.224 3.896 4.120 -0.000 0.000 0.250 219 V C 1.995 178.162 176.094 0.122 0.000 1.061 219 V CA 2.269 64.604 62.300 0.059 0.000 1.064 219 V CB -0.573 31.189 31.823 -0.102 0.000 0.670 219 V HN 0.515 nan 8.190 nan 0.000 0.461 220 D N -1.324 119.054 120.400 -0.036 0.000 2.183 220 D HA -0.148 4.492 4.640 -0.000 0.000 0.203 220 D C 1.938 178.275 176.300 0.063 0.000 0.969 220 D CA 1.058 54.945 54.000 -0.189 0.000 0.842 220 D CB -0.144 40.135 40.800 -0.868 0.000 0.957 220 D HN 0.617 nan 8.370 nan 0.000 0.484 221 W N 0.468 121.961 121.300 0.323 0.000 2.418 221 W HA -0.062 4.598 4.660 -0.000 0.000 0.292 221 W C 2.413 179.128 176.519 0.326 0.000 1.213 221 W CA -0.247 57.303 57.345 0.341 0.000 1.283 221 W CB -0.374 29.261 29.460 0.292 0.000 1.119 221 W HN 0.044 nan 8.180 nan 0.000 0.542 222 W N 1.543 123.063 121.300 0.366 0.000 2.333 222 W HA -0.267 4.393 4.660 -0.000 0.000 0.316 222 W C 2.107 178.777 176.519 0.251 0.000 1.215 222 W CA 2.555 60.055 57.345 0.259 0.000 1.278 222 W CB -0.983 28.582 29.460 0.175 0.000 1.154 222 W HN -0.094 nan 8.180 nan 0.000 0.486 223 A N 1.506 124.628 122.820 0.502 0.000 1.948 223 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 223 A C 2.268 180.023 177.584 0.286 0.000 1.177 223 A CA 1.810 54.091 52.037 0.406 0.000 0.636 223 A CB -1.356 17.889 19.000 0.409 0.000 0.815 223 A HN 0.465 nan 8.150 nan 0.000 0.449 224 L N -0.627 120.792 121.223 0.326 0.000 2.079 224 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 224 L C 2.440 179.406 176.870 0.160 0.000 1.081 224 L CA 1.907 56.913 54.840 0.278 0.000 0.752 224 L CB -0.941 41.385 42.059 0.445 0.000 0.896 224 L HN 0.471 nan 8.230 nan 0.000 0.433 225 G N -0.716 108.131 108.800 0.077 0.000 2.433 225 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 225 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 225 G C 1.560 176.386 174.900 -0.123 0.000 1.186 225 G CA 0.935 45.982 45.100 -0.089 0.000 0.779 225 G HN 0.293 nan 8.290 nan 0.000 0.543 226 V N 0.682 120.480 119.914 -0.192 0.000 2.324 226 V HA -0.179 3.940 4.120 -0.000 0.000 0.250 226 V C 2.736 178.857 176.094 0.047 0.000 1.060 226 V CA 1.776 63.975 62.300 -0.169 0.000 1.042 226 V CB -0.509 31.257 31.823 -0.094 0.000 0.650 226 V HN 0.321 nan 8.190 nan 0.000 0.450 227 L N -0.299 121.013 121.223 0.149 0.000 2.005 227 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 227 L C 2.174 179.081 176.870 0.061 0.000 1.072 227 L CA 1.835 56.766 54.840 0.152 0.000 0.744 227 L CB -0.482 41.655 42.059 0.130 0.000 0.895 227 L HN 0.201 nan 8.230 nan 0.000 0.433 228 I N -1.711 118.874 120.570 0.025 0.000 2.208 228 I HA -0.376 3.794 4.170 -0.000 0.000 0.245 228 I C 2.366 178.401 176.117 -0.137 0.000 1.097 228 I CA 1.751 63.010 61.300 -0.069 0.000 1.363 228 I CB -0.444 37.440 38.000 -0.194 0.000 1.051 228 I HN 0.357 nan 8.210 nan 0.000 0.413 229 Y N 1.601 121.781 120.300 -0.201 0.000 2.070 229 Y HA -0.352 4.197 4.550 -0.000 0.000 0.280 229 Y C 2.714 178.537 175.900 -0.129 0.000 1.148 229 Y CA 2.246 60.264 58.100 -0.136 0.000 1.125 229 Y CB -0.214 38.163 38.460 -0.138 0.000 0.975 229 Y HN 0.134 nan 8.280 nan 0.000 0.492 230 E N -0.100 120.195 120.200 0.159 0.000 2.130 230 E HA -0.280 4.069 4.350 -0.000 0.000 0.196 230 E C 2.127 178.621 176.600 -0.177 0.000 0.998 230 E CA 1.808 58.206 56.400 -0.002 0.000 0.806 230 E CB -0.218 29.495 29.700 0.022 0.000 0.738 230 E HN 0.582 nan 8.360 nan 0.000 0.459 231 M N -0.028 119.458 119.600 -0.191 0.000 2.067 231 M HA -0.155 4.325 4.480 -0.000 0.000 0.260 231 M C 2.494 178.602 176.300 -0.320 0.000 1.069 231 M CA 1.666 56.750 55.300 -0.360 0.000 1.117 231 M CB -0.223 32.257 32.600 -0.199 0.000 1.334 231 M HN 0.228 nan 8.290 nan 0.000 0.407 232 A N -0.115 122.573 122.820 -0.219 0.000 1.929 232 A HA 0.089 4.409 4.320 -0.000 0.000 0.216 232 A C 2.279 179.873 177.584 0.018 0.000 1.176 232 A CA 1.666 53.612 52.037 -0.152 0.000 0.628 232 A CB -0.675 18.035 19.000 -0.483 0.000 0.816 232 A HN 0.493 nan 8.150 nan 0.000 0.444 233 A N -2.072 120.667 122.820 -0.133 0.000 1.878 233 A HA 0.396 4.716 4.320 -0.000 0.000 0.213 233 A C 1.998 179.294 177.584 -0.480 0.000 1.192 233 A CA 1.725 53.520 52.037 -0.403 0.000 0.619 233 A CB -0.657 17.718 19.000 -1.041 0.000 0.837 233 A HN 1.791 nan 8.150 nan 0.000 0.446 234 G N -3.017 105.534 108.800 -0.415 0.000 2.192 234 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.193 234 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.193 234 G C 0.012 174.872 174.900 -0.068 0.000 0.999 234 G CA 0.288 45.272 45.100 -0.192 0.000 0.659 234 G HN 1.558 nan 8.290 nan 0.000 0.503 235 Y N -2.080 118.182 120.300 -0.063 0.000 2.558 235 Y HA 0.722 5.272 4.550 -0.000 0.000 0.333 235 Y C -2.863 173.007 175.900 -0.051 0.000 1.125 235 Y CA -2.635 55.389 58.100 -0.127 0.000 1.039 235 Y CB 0.533 38.925 38.460 -0.114 0.000 1.331 235 Y HN 0.058 nan 8.280 nan 0.000 0.456 236 P HA 0.078 nan 4.420 nan 0.000 0.269 236 P C -2.106 175.039 177.300 -0.258 0.000 1.209 236 P CA -1.138 61.840 63.100 -0.204 0.000 0.776 236 P CB 1.361 32.848 31.700 -0.354 0.000 0.876 237 P HA -0.051 nan 4.420 nan 0.000 0.221 237 P C -0.098 176.748 177.300 -0.756 0.000 1.150 237 P CA 1.268 63.574 63.100 -1.323 0.000 0.800 237 P CB 0.135 30.547 31.700 -2.146 0.000 0.787 238 F N -0.354 119.499 119.950 -0.161 0.000 2.513 238 F HA 0.392 4.919 4.527 -0.000 0.000 0.358 238 F C 0.006 175.896 175.800 0.149 0.000 1.118 238 F CA -1.298 56.702 58.000 -0.001 0.000 1.037 238 F CB 0.947 39.958 39.000 0.017 0.000 1.276 238 F HN -0.232 nan 8.300 nan 0.000 0.446 239 F N 2.772 122.808 119.950 0.143 0.000 2.546 239 F HA 0.888 5.415 4.527 -0.000 0.000 0.320 239 F C -0.424 175.419 175.800 0.073 0.000 1.076 239 F CA -1.455 56.598 58.000 0.089 0.000 0.928 239 F CB 1.818 40.856 39.000 0.063 0.000 1.189 239 F HN 0.520 nan 8.300 nan 0.000 0.465 240 A N 3.547 126.210 122.820 -0.262 0.000 2.522 240 A HA 0.349 4.669 4.320 -0.000 0.000 0.291 240 A C -0.697 176.645 177.584 -0.404 0.000 1.039 240 A CA -0.389 51.448 52.037 -0.334 0.000 0.643 240 A CB 0.707 19.654 19.000 -0.088 0.000 1.310 240 A HN 0.614 nan 8.150 nan 0.000 0.436 241 D N -0.583 119.646 120.400 -0.286 0.000 2.388 241 D HA 0.270 4.910 4.640 -0.000 0.000 0.208 241 D C 0.772 177.014 176.300 -0.097 0.000 1.035 241 D CA 1.510 55.397 54.000 -0.187 0.000 0.875 241 D CB 0.668 41.367 40.800 -0.168 0.000 0.984 241 D HN 0.927 nan 8.370 nan 0.000 0.508 242 Q N 1.814 121.554 119.800 -0.100 0.000 2.398 242 Q HA 0.307 4.647 4.340 -0.000 0.000 0.251 242 Q C -1.999 173.935 176.000 -0.110 0.000 0.999 242 Q CA -1.583 54.163 55.803 -0.094 0.000 0.874 242 Q CB 0.864 29.547 28.738 -0.092 0.000 1.215 242 Q HN 0.032 nan 8.270 nan 0.000 0.470 243 P HA -0.224 nan 4.420 nan 0.000 0.217 243 P C 1.527 178.531 177.300 -0.493 0.000 1.148 243 P CA 2.135 65.092 63.100 -0.237 0.000 0.834 243 P CB -0.349 31.184 31.700 -0.278 0.000 0.783 244 I N -0.777 119.558 120.570 -0.392 0.000 2.454 244 I HA -0.159 4.011 4.170 -0.000 0.000 0.254 244 I C 2.638 178.669 176.117 -0.142 0.000 1.156 244 I CA 2.581 63.689 61.300 -0.319 0.000 1.433 244 I CB -2.278 35.603 38.000 -0.199 0.000 1.082 244 I HN 0.220 nan 8.210 nan 0.000 0.432 245 Q N -0.410 119.331 119.800 -0.098 0.000 2.297 245 Q HA 0.055 4.395 4.340 -0.000 0.000 0.203 245 Q C 2.341 178.355 176.000 0.023 0.000 0.931 245 Q CA 1.303 57.084 55.803 -0.037 0.000 0.885 245 Q CB -0.884 27.825 28.738 -0.049 0.000 0.991 245 Q HN 0.789 nan 8.270 nan 0.000 0.498 246 I N -0.099 120.514 120.570 0.071 0.000 2.202 246 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 246 I C 2.443 178.687 176.117 0.213 0.000 1.091 246 I CA 1.111 62.517 61.300 0.176 0.000 1.368 246 I CB -1.375 36.786 38.000 0.270 0.000 1.058 246 I HN 0.692 nan 8.210 nan 0.000 0.410 247 Y N 1.530 121.814 120.300 -0.028 0.000 2.114 247 Y HA -0.260 4.290 4.550 -0.000 0.000 0.282 247 Y C 2.945 178.785 175.900 -0.101 0.000 1.165 247 Y CA 1.729 59.792 58.100 -0.061 0.000 1.148 247 Y CB -1.553 36.880 38.460 -0.045 0.000 0.972 247 Y HN 0.439 nan 8.280 nan 0.000 0.504 248 E N 0.591 120.845 120.200 0.090 0.000 2.031 248 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 248 E C 2.347 178.904 176.600 -0.072 0.000 0.994 248 E CA 2.556 58.955 56.400 -0.002 0.000 0.800 248 E CB -1.104 28.592 29.700 -0.007 0.000 0.752 248 E HN 0.525 nan 8.360 nan 0.000 0.447 249 K N 0.232 120.584 120.400 -0.080 0.000 2.057 249 K HA 0.010 4.330 4.320 -0.000 0.000 0.207 249 K C 2.552 178.895 176.600 -0.428 0.000 1.049 249 K CA 1.593 57.788 56.287 -0.154 0.000 0.931 249 K CB -1.307 31.163 32.500 -0.050 0.000 0.714 249 K HN 0.450 nan 8.250 nan 0.000 0.440 250 I N 1.031 121.299 120.570 -0.503 0.000 2.118 250 I HA -0.255 3.915 4.170 -0.000 0.000 0.241 250 I C 2.604 178.435 176.117 -0.477 0.000 1.070 250 I CA 1.625 62.467 61.300 -0.762 0.000 1.327 250 I CB -0.977 36.835 38.000 -0.314 0.000 1.034 250 I HN 0.420 nan 8.210 nan 0.000 0.405 251 V N 0.743 120.487 119.914 -0.283 0.000 2.490 251 V HA -0.229 3.891 4.120 -0.000 0.000 0.250 251 V C 2.926 178.931 176.094 -0.149 0.000 1.061 251 V CA 2.033 64.212 62.300 -0.201 0.000 1.064 251 V CB -1.694 30.050 31.823 -0.132 0.000 0.670 251 V HN 0.697 nan 8.190 nan 0.000 0.461 252 S N 0.217 115.826 115.700 -0.151 0.000 2.370 252 S HA 0.078 4.548 4.470 -0.000 0.000 0.226 252 S C 1.842 176.404 174.600 -0.062 0.000 1.033 252 S CA 1.623 59.767 58.200 -0.093 0.000 1.011 252 S CB -0.701 62.446 63.200 -0.087 0.000 0.852 252 S HN 1.435 nan 8.310 nan 0.000 0.457 253 G N -0.748 107.995 108.800 -0.095 0.000 2.324 253 G HA2 0.306 4.266 3.960 -0.000 0.000 0.292 253 G HA3 0.306 4.266 3.960 -0.000 0.000 0.292 253 G C -0.082 174.872 174.900 0.091 0.000 1.079 253 G CA 0.965 46.100 45.100 0.059 0.000 1.026 253 G HN 1.513 nan 8.290 nan 0.000 0.506 254 K N -1.237 119.213 120.400 0.083 0.000 2.559 254 K HA 1.011 5.331 4.320 -0.000 0.000 0.249 254 K C -0.079 176.582 176.600 0.102 0.000 0.958 254 K CA 0.216 56.540 56.287 0.062 0.000 0.901 254 K CB 1.585 34.095 32.500 0.017 0.000 1.124 254 K HN 1.984 nan 8.250 nan 0.000 0.437 255 V N 1.668 121.569 119.914 -0.020 0.000 2.427 255 V HA 0.890 5.010 4.120 -0.000 0.000 0.286 255 V C -0.034 175.753 176.094 -0.511 0.000 1.034 255 V CA -1.162 60.998 62.300 -0.234 0.000 0.893 255 V CB 1.409 33.032 31.823 -0.333 0.000 0.982 255 V HN 0.770 nan 8.190 nan 0.000 0.452 256 R N 4.153 124.409 120.500 -0.406 0.000 2.387 256 R HA 0.703 5.043 4.340 -0.000 0.000 0.314 256 R C -1.316 174.765 176.300 -0.364 0.000 0.958 256 R CA -0.868 55.007 56.100 -0.376 0.000 0.846 256 R CB 0.737 30.956 30.300 -0.135 0.000 1.147 256 R HN 0.578 nan 8.270 nan 0.000 0.447 257 F N 5.696 125.621 119.950 -0.041 0.000 2.394 257 F HA 0.441 4.968 4.527 -0.000 0.000 0.340 257 F C -1.258 174.293 175.800 -0.414 0.000 1.105 257 F CA -2.042 55.782 58.000 -0.294 0.000 1.124 257 F CB 1.132 40.018 39.000 -0.190 0.000 1.145 257 F HN 0.390 nan 8.300 nan 0.000 0.505 258 P HA 0.001 nan 4.420 nan 0.000 0.268 258 P C 0.587 177.779 177.300 -0.179 0.000 1.204 258 P CA -0.023 62.903 63.100 -0.290 0.000 0.768 258 P CB 1.213 32.725 31.700 -0.313 0.000 0.842 259 S N 2.168 117.882 115.700 0.023 0.000 2.413 259 S HA -0.284 4.186 4.470 -0.000 0.000 0.237 259 S C 1.632 176.305 174.600 0.122 0.000 1.044 259 S CA 1.665 59.910 58.200 0.076 0.000 1.024 259 S CB -1.386 61.865 63.200 0.085 0.000 0.829 259 S HN 0.728 nan 8.310 nan 0.000 0.475 260 H N -0.791 118.316 119.070 0.061 0.000 2.551 260 H HA 0.232 4.788 4.556 -0.000 0.000 0.266 260 H C -0.036 175.411 175.328 0.199 0.000 0.977 260 H CA -0.328 55.785 56.048 0.108 0.000 1.163 260 H CB -0.779 29.039 29.762 0.093 0.000 1.381 260 H HN 0.345 nan 8.280 nan 0.000 0.581 261 F N 3.838 123.494 119.950 -0.491 0.000 2.608 261 F HA 0.026 4.553 4.527 -0.000 0.000 0.380 261 F C 1.309 176.965 175.800 -0.240 0.000 1.083 261 F CA -0.383 57.345 58.000 -0.453 0.000 1.266 261 F CB 0.440 39.158 39.000 -0.470 0.000 1.076 261 F HN 0.192 nan 8.300 nan 0.000 0.574 262 S N 1.852 117.496 115.700 -0.093 0.000 2.589 262 S HA 0.305 4.775 4.470 -0.000 0.000 0.265 262 S C 1.343 175.898 174.600 -0.075 0.000 1.342 262 S CA -0.254 57.922 58.200 -0.040 0.000 1.005 262 S CB 0.680 63.886 63.200 0.009 0.000 0.909 262 S HN 0.815 nan 8.310 nan 0.000 0.555 263 S N 0.583 116.267 115.700 -0.026 0.000 2.402 263 S HA -0.083 4.387 4.470 -0.000 0.000 0.229 263 S C 1.544 176.121 174.600 -0.038 0.000 1.021 263 S CA 1.338 59.520 58.200 -0.030 0.000 0.974 263 S CB -0.691 62.511 63.200 0.004 0.000 0.800 263 S HN 0.813 nan 8.310 nan 0.000 0.484 264 D N 0.859 121.270 120.400 0.019 0.000 2.123 264 D HA -0.039 4.601 4.640 -0.000 0.000 0.200 264 D C 1.898 178.192 176.300 -0.010 0.000 0.976 264 D CA 0.479 54.557 54.000 0.130 0.000 0.831 264 D CB -0.164 40.796 40.800 0.267 0.000 0.974 264 D HN 0.406 nan 8.370 nan 0.000 0.469 265 L N 1.000 122.049 121.223 -0.291 0.000 2.017 265 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 265 L C 2.262 178.677 176.870 -0.758 0.000 1.073 265 L CA 1.386 55.688 54.840 -0.896 0.000 0.745 265 L CB -0.090 41.367 42.059 -1.003 0.000 0.894 265 L HN -0.034 nan 8.230 nan 0.000 0.432 266 K N -0.482 119.526 120.400 -0.654 0.000 2.074 266 K HA -0.259 4.061 4.320 -0.000 0.000 0.209 266 K C 1.847 178.175 176.600 -0.452 0.000 1.048 266 K CA 1.883 57.641 56.287 -0.881 0.000 0.926 266 K CB -0.289 31.830 32.500 -0.635 0.000 0.713 266 K HN 0.406 nan 8.250 nan 0.000 0.444 267 D N 0.933 121.204 120.400 -0.216 0.000 2.084 267 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 267 D C 1.990 178.204 176.300 -0.143 0.000 0.990 267 D CA 0.929 54.901 54.000 -0.047 0.000 0.826 267 D CB 0.070 40.960 40.800 0.151 0.000 0.971 267 D HN 0.006 nan 8.370 nan 0.000 0.453 268 L N 1.175 122.196 121.223 -0.336 0.000 2.012 268 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 268 L C 2.398 179.025 176.870 -0.404 0.000 1.073 268 L CA 1.414 55.863 54.840 -0.653 0.000 0.748 268 L CB -0.743 40.775 42.059 -0.902 0.000 0.891 268 L HN 0.087 nan 8.230 nan 0.000 0.431 269 L N -1.045 119.943 121.223 -0.392 0.000 2.141 269 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 269 L C 2.772 179.591 176.870 -0.086 0.000 1.094 269 L CA 1.087 55.792 54.840 -0.225 0.000 0.763 269 L CB -0.464 41.501 42.059 -0.158 0.000 0.908 269 L HN 0.284 nan 8.230 nan 0.000 0.437 270 R N -0.020 120.449 120.500 -0.051 0.000 2.075 270 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 270 R C 2.132 178.385 176.300 -0.078 0.000 1.126 270 R CA 1.279 57.394 56.100 0.026 0.000 0.963 270 R CB -0.054 30.285 30.300 0.065 0.000 0.858 270 R HN 0.464 nan 8.270 nan 0.000 0.435 271 N N 0.386 118.940 118.700 -0.244 0.000 2.171 271 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 271 N C 1.912 177.341 175.510 -0.135 0.000 1.021 271 N CA 0.979 53.800 53.050 -0.382 0.000 0.854 271 N CB -0.025 37.742 38.487 -1.200 0.000 0.994 271 N HN 0.203 nan 8.380 nan 0.000 0.426 272 L N 0.942 122.111 121.223 -0.090 0.000 2.027 272 L HA -0.034 4.306 4.340 -0.000 0.000 0.206 272 L C 1.094 177.973 176.870 0.015 0.000 1.074 272 L CA 0.772 55.642 54.840 0.050 0.000 0.745 272 L CB -0.259 41.822 42.059 0.036 0.000 0.898 272 L HN 0.052 nan 8.230 nan 0.000 0.433 273 L N 0.991 122.119 121.223 -0.158 0.000 2.583 273 L HA 0.146 4.486 4.340 -0.000 0.000 0.239 273 L C -0.021 176.925 176.870 0.127 0.000 1.347 273 L CA -0.053 54.541 54.840 -0.410 0.000 1.246 273 L CB -0.169 41.589 42.059 -0.502 0.000 1.496 273 L HN 0.223 nan 8.230 nan 0.000 0.413 274 Q N -0.083 119.950 119.800 0.389 0.000 2.333 274 Q HA 0.382 4.722 4.340 -0.000 0.000 0.268 274 Q C 0.795 177.054 176.000 0.432 0.000 1.007 274 Q CA -0.245 55.770 55.803 0.355 0.000 0.810 274 Q CB 2.221 31.071 28.738 0.186 0.000 1.264 274 Q HN 0.345 nan 8.270 nan 0.000 0.452 275 V N 2.604 122.707 119.914 0.315 0.000 2.568 275 V HA -0.148 3.972 4.120 -0.000 0.000 0.253 275 V C 0.689 176.817 176.094 0.056 0.000 1.072 275 V CA 2.168 64.528 62.300 0.099 0.000 1.084 275 V CB -0.265 31.582 31.823 0.040 0.000 0.676 275 V HN 0.813 nan 8.190 nan 0.000 0.469 276 D N -0.347 120.111 120.400 0.096 0.000 2.352 276 D HA 0.341 4.981 4.640 -0.000 0.000 0.245 276 D C 1.141 177.496 176.300 0.093 0.000 1.224 276 D CA -0.128 53.916 54.000 0.074 0.000 0.879 276 D CB 0.728 41.571 40.800 0.071 0.000 1.057 276 D HN 0.374 nan 8.370 nan 0.000 0.491 277 L N 3.006 124.271 121.223 0.071 0.000 2.081 277 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 277 L C 2.490 179.415 176.870 0.091 0.000 1.080 277 L CA 1.786 56.677 54.840 0.085 0.000 0.754 277 L CB -0.968 41.123 42.059 0.054 0.000 0.893 277 L HN 0.597 nan 8.230 nan 0.000 0.433 278 T N -1.519 113.078 114.554 0.073 0.000 3.098 278 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 278 T C 1.805 176.557 174.700 0.087 0.000 1.145 278 T CA 1.220 63.361 62.100 0.070 0.000 1.092 278 T CB -0.090 68.810 68.868 0.054 0.000 0.908 278 T HN 0.232 nan 8.240 nan 0.000 0.526 279 K N -0.559 119.904 120.400 0.104 0.000 2.477 279 K HA 0.186 4.506 4.320 -0.000 0.000 0.208 279 K C 0.596 177.290 176.600 0.157 0.000 1.117 279 K CA -0.372 55.986 56.287 0.118 0.000 1.039 279 K CB 1.183 33.735 32.500 0.088 0.000 0.937 279 K HN 0.176 nan 8.250 nan 0.000 0.570 280 R N 1.318 121.926 120.500 0.179 0.000 2.401 280 R HA 0.118 4.458 4.340 -0.000 0.000 0.299 280 R C -0.828 175.649 176.300 0.295 0.000 1.064 280 R CA -0.134 56.104 56.100 0.229 0.000 1.000 280 R CB 0.195 30.654 30.300 0.265 0.000 0.973 280 R HN -0.055 nan 8.270 nan 0.000 0.438 281 F N 4.048 124.015 119.950 0.029 0.000 2.578 281 F HA 0.040 4.567 4.527 -0.000 0.000 0.381 281 F C 1.688 177.346 175.800 -0.238 0.000 1.069 281 F CA 1.234 59.187 58.000 -0.078 0.000 1.231 281 F CB 1.041 39.994 39.000 -0.080 0.000 1.086 281 F HN 0.980 nan 8.300 nan 0.000 0.564 282 G N 1.577 110.207 108.800 -0.285 0.000 2.307 282 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.210 282 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.210 282 G C 0.600 175.420 174.900 -0.132 0.000 1.005 282 G CA 0.246 44.957 45.100 -0.648 0.000 0.634 282 G HN 0.794 nan 8.290 nan 0.000 0.496 283 N N -0.092 118.637 118.700 0.047 0.000 2.325 283 N HA 0.754 5.494 4.740 -0.000 0.000 0.182 283 N C 1.715 177.259 175.510 0.058 0.000 1.088 283 N CA 1.462 54.581 53.050 0.116 0.000 0.879 283 N CB -0.298 38.283 38.487 0.157 0.000 0.983 283 N HN 1.829 nan 8.380 nan 0.000 0.471 284 L N -0.352 120.888 121.223 0.027 0.000 2.425 284 L HA 0.721 5.061 4.340 -0.000 0.000 0.225 284 L C 2.449 179.309 176.870 -0.017 0.000 1.222 284 L CA 0.646 55.495 54.840 0.016 0.000 0.832 284 L CB -1.250 40.823 42.059 0.022 0.000 1.238 284 L HN 0.608 nan 8.230 nan 0.000 0.533 285 K N -0.140 120.252 120.400 -0.014 0.000 2.002 285 K HA -0.124 4.196 4.320 -0.000 0.000 0.209 285 K C 2.165 178.736 176.600 -0.048 0.000 1.048 285 K CA 2.384 58.658 56.287 -0.022 0.000 0.930 285 K CB -2.130 30.363 32.500 -0.011 0.000 0.714 285 K HN 1.704 nan 8.250 nan 0.000 0.438 286 N N 0.410 119.063 118.700 -0.078 0.000 2.571 286 N HA 0.298 5.038 4.740 -0.000 0.000 0.189 286 N C 2.045 177.470 175.510 -0.141 0.000 1.154 286 N CA 1.423 54.408 53.050 -0.108 0.000 0.907 286 N CB -0.700 37.707 38.487 -0.134 0.000 0.977 286 N HN 1.241 nan 8.380 nan 0.000 0.449 287 G N -0.514 108.205 108.800 -0.135 0.000 2.591 287 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.298 287 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.298 287 G C 1.299 176.036 174.900 -0.271 0.000 1.195 287 G CA 1.601 46.615 45.100 -0.142 0.000 0.989 287 G HN 1.001 nan 8.290 nan 0.000 0.551 288 V N 2.006 121.780 119.914 -0.233 0.000 2.594 288 V HA -0.184 3.936 4.120 -0.000 0.000 0.253 288 V C 2.616 178.468 176.094 -0.403 0.000 1.069 288 V CA 2.540 64.630 62.300 -0.351 0.000 1.082 288 V CB -0.680 31.037 31.823 -0.177 0.000 0.680 288 V HN 0.646 nan 8.190 nan 0.000 0.469 289 N N 0.676 119.186 118.700 -0.317 0.000 2.289 289 N HA -0.182 4.558 4.740 -0.000 0.000 0.184 289 N C 1.381 176.697 175.510 -0.323 0.000 1.016 289 N CA 1.599 54.472 53.050 -0.295 0.000 0.872 289 N CB -0.310 38.053 38.487 -0.208 0.000 0.973 289 N HN 0.509 nan 8.380 nan 0.000 0.433 290 D N 0.984 121.100 120.400 -0.473 0.000 2.263 290 D HA -0.049 4.591 4.640 -0.000 0.000 0.208 290 D C 1.976 177.893 176.300 -0.639 0.000 0.971 290 D CA 0.550 54.092 54.000 -0.764 0.000 0.867 290 D CB 0.057 40.020 40.800 -1.396 0.000 0.929 290 D HN 0.414 nan 8.370 nan 0.000 0.492 291 I N 0.216 120.531 120.570 -0.425 0.000 2.512 291 I HA -0.094 4.076 4.170 -0.000 0.000 0.247 291 I C 2.078 178.232 176.117 0.061 0.000 1.094 291 I CA 0.408 61.646 61.300 -0.103 0.000 1.427 291 I CB -0.033 37.809 38.000 -0.263 0.000 1.149 291 I HN -0.186 nan 8.210 nan 0.000 0.438 292 K N 0.995 121.257 120.400 -0.230 0.000 2.209 292 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 292 K C 1.613 178.340 176.600 0.210 0.000 1.048 292 K CA 1.187 57.300 56.287 -0.289 0.000 0.940 292 K CB -0.139 31.763 32.500 -0.996 0.000 0.729 292 K HN 0.276 nan 8.250 nan 0.000 0.451 293 N N -0.106 118.660 118.700 0.111 0.000 2.395 293 N HA -0.095 4.645 4.740 -0.000 0.000 0.175 293 N C 0.408 176.078 175.510 0.267 0.000 1.029 293 N CA 0.318 53.471 53.050 0.171 0.000 0.897 293 N CB -0.256 38.256 38.487 0.043 0.000 0.991 293 N HN 0.237 nan 8.380 nan 0.000 0.441 294 H N 2.762 121.975 119.070 0.238 0.000 3.134 294 H HA -0.072 4.484 4.556 -0.000 0.000 0.326 294 H C 0.913 176.426 175.328 0.308 0.000 1.017 294 H CA 1.011 57.244 56.048 0.309 0.000 1.359 294 H CB 0.813 30.833 29.762 0.430 0.000 1.300 294 H HN 0.061 nan 8.280 nan 0.000 0.596 295 K N 3.216 123.509 120.400 -0.180 0.000 2.144 295 K HA -0.257 4.063 4.320 -0.000 0.000 0.209 295 K C 2.031 178.767 176.600 0.226 0.000 1.047 295 K CA 1.953 58.229 56.287 -0.017 0.000 0.927 295 K CB -0.222 32.180 32.500 -0.164 0.000 0.716 295 K HN 0.645 nan 8.250 nan 0.000 0.454 296 W N 0.475 121.980 121.300 0.341 0.000 2.363 296 W HA -0.109 4.551 4.660 -0.000 0.000 0.296 296 W C 1.286 177.762 176.519 -0.071 0.000 1.212 296 W CA 1.216 58.603 57.345 0.071 0.000 1.260 296 W CB -0.210 29.206 29.460 -0.074 0.000 1.131 296 W HN -0.056 nan 8.180 nan 0.000 0.530 297 F N -0.198 119.900 119.950 0.247 0.000 2.765 297 F HA 0.199 4.726 4.527 -0.000 0.000 0.302 297 F C 2.230 178.015 175.800 -0.024 0.000 1.111 297 F CA 0.378 58.400 58.000 0.037 0.000 1.359 297 F CB -0.567 38.645 39.000 0.352 0.000 1.097 297 F HN -0.092 nan 8.300 nan 0.000 0.577 298 A N 0.144 123.062 122.820 0.163 0.000 1.997 298 A HA -0.286 4.034 4.320 -0.000 0.000 0.221 298 A C 2.276 179.853 177.584 -0.011 0.000 1.172 298 A CA 2.376 54.465 52.037 0.087 0.000 0.645 298 A CB -1.248 17.781 19.000 0.049 0.000 0.813 298 A HN 0.393 nan 8.150 nan 0.000 0.454 299 T N -2.366 112.129 114.554 -0.098 0.000 3.129 299 T HA 0.128 4.478 4.350 -0.000 0.000 0.251 299 T C 0.738 175.332 174.700 -0.176 0.000 1.117 299 T CA 0.833 62.849 62.100 -0.141 0.000 1.034 299 T CB -0.961 67.792 68.868 -0.192 0.000 0.968 299 T HN 0.559 nan 8.240 nan 0.000 0.526 300 T N 0.323 114.743 114.554 -0.224 0.000 2.799 300 T HA 0.423 4.773 4.350 -0.000 0.000 0.286 300 T C -0.818 173.598 174.700 -0.473 0.000 0.973 300 T CA -0.875 60.995 62.100 -0.384 0.000 1.035 300 T CB 1.578 70.108 68.868 -0.563 0.000 0.932 300 T HN 0.029 nan 8.240 nan 0.000 0.469 301 D N 2.060 122.263 120.400 -0.328 0.000 2.456 301 D HA 0.222 4.862 4.640 -0.000 0.000 0.219 301 D C 0.271 176.477 176.300 -0.157 0.000 1.126 301 D CA -1.016 52.877 54.000 -0.177 0.000 0.890 301 D CB 0.122 40.883 40.800 -0.065 0.000 1.025 301 D HN 0.716 nan 8.370 nan 0.000 0.511 302 W N 2.475 123.791 121.300 0.026 0.000 2.321 302 W HA -0.222 4.438 4.660 -0.000 0.000 0.306 302 W C 2.361 178.913 176.519 0.055 0.000 1.217 302 W CA 0.439 57.800 57.345 0.027 0.000 1.257 302 W CB -0.394 29.059 29.460 -0.011 0.000 1.145 302 W HN 0.337 nan 8.180 nan 0.000 0.509 303 I N -0.206 120.495 120.570 0.218 0.000 2.439 303 I HA -0.084 4.086 4.170 -0.000 0.000 0.251 303 I C 2.420 178.625 176.117 0.147 0.000 1.139 303 I CA 0.932 62.310 61.300 0.131 0.000 1.438 303 I CB -1.947 36.082 38.000 0.047 0.000 1.085 303 I HN 0.223 nan 8.210 nan 0.000 0.427 304 A N 0.637 123.523 122.820 0.110 0.000 1.898 304 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 304 A C 2.249 179.925 177.584 0.153 0.000 1.181 304 A CA 1.303 53.398 52.037 0.097 0.000 0.620 304 A CB -0.493 18.541 19.000 0.057 0.000 0.819 304 A HN 0.410 nan 8.150 nan 0.000 0.442 305 I N -1.365 119.309 120.570 0.174 0.000 2.142 305 I HA -0.245 3.925 4.170 -0.000 0.000 0.240 305 I C 2.432 178.742 176.117 0.320 0.000 1.078 305 I CA 1.781 63.230 61.300 0.248 0.000 1.343 305 I CB -1.542 36.539 38.000 0.136 0.000 1.046 305 I HN 0.587 nan 8.210 nan 0.000 0.405 306 Y N 2.002 122.402 120.300 0.165 0.000 2.165 306 Y HA -0.276 4.274 4.550 -0.000 0.000 0.286 306 Y C 2.609 178.423 175.900 -0.142 0.000 1.155 306 Y CA 1.853 59.960 58.100 0.011 0.000 1.164 306 Y CB -0.235 38.165 38.460 -0.099 0.000 0.978 306 Y HN 0.264 nan 8.280 nan 0.000 0.513 307 Q N -0.013 119.807 119.800 0.033 0.000 2.451 307 Q HA 0.033 4.373 4.340 -0.000 0.000 0.206 307 Q C 0.137 176.035 176.000 -0.170 0.000 0.947 307 Q CA 0.507 56.259 55.803 -0.085 0.000 0.937 307 Q CB 0.186 28.944 28.738 0.033 0.000 1.025 307 Q HN 0.405 nan 8.270 nan 0.000 0.511 308 R N -2.060 118.344 120.500 -0.160 0.000 3.654 308 R HA -0.223 4.117 4.340 -0.000 0.000 0.302 308 R C 1.106 177.401 176.300 -0.008 0.000 1.166 308 R CA 0.802 56.715 56.100 -0.312 0.000 0.810 308 R CB -2.135 27.815 30.300 -0.583 0.000 1.323 308 R HN 0.316 nan 8.270 nan 0.000 0.478 309 K N 0.448 120.899 120.400 0.086 0.000 2.098 309 K HA 0.162 4.482 4.320 -0.000 0.000 0.203 309 K C 1.008 177.686 176.600 0.130 0.000 1.051 309 K CA 1.414 57.750 56.287 0.081 0.000 0.957 309 K CB 0.155 32.685 32.500 0.049 0.000 0.738 309 K HN 0.124 nan 8.250 nan 0.000 0.447 310 V N 2.127 122.166 119.914 0.209 0.000 2.901 310 V HA 0.367 4.487 4.120 -0.000 0.000 0.307 310 V C 0.946 177.090 176.094 0.083 0.000 1.084 310 V CA 0.005 62.393 62.300 0.146 0.000 1.184 310 V CB 0.571 32.523 31.823 0.216 0.000 0.941 310 V HN 0.726 nan 8.190 nan 0.000 0.493 311 E N 2.584 122.712 120.200 -0.120 0.000 2.338 311 E HA 0.581 4.931 4.350 -0.000 0.000 0.272 311 E C 0.318 176.576 176.600 -0.571 0.000 1.029 311 E CA -0.121 56.143 56.400 -0.228 0.000 0.872 311 E CB 0.835 30.408 29.700 -0.212 0.000 1.015 311 E HN 1.375 nan 8.360 nan 0.000 0.417 312 A N 3.755 126.264 122.820 -0.520 0.000 2.462 312 A HA 0.457 4.777 4.320 -0.000 0.000 0.243 312 A C -0.697 176.424 177.584 -0.771 0.000 1.076 312 A CA -0.380 51.170 52.037 -0.812 0.000 0.773 312 A CB 0.226 18.978 19.000 -0.413 0.000 1.010 312 A HN 0.668 nan 8.150 nan 0.000 0.493 313 P HA -0.015 nan 4.420 nan 0.000 0.222 313 P C -0.119 176.956 177.300 -0.375 0.000 1.147 313 P CA 1.338 63.937 63.100 -0.836 0.000 0.790 313 P CB -0.272 30.596 31.700 -1.388 0.000 0.780 314 F N -3.021 116.691 119.950 -0.397 0.000 2.843 314 F HA 0.463 4.990 4.527 -0.000 0.000 0.323 314 F C -2.261 173.473 175.800 -0.110 0.000 1.142 314 F CA -1.477 56.394 58.000 -0.214 0.000 0.925 314 F CB 0.310 39.209 39.000 -0.168 0.000 1.277 314 F HN -0.392 nan 8.300 nan 0.000 0.446 315 I N 2.757 123.304 120.570 -0.038 0.000 2.418 315 I HA 0.587 4.756 4.170 -0.000 0.000 0.287 315 I C -2.159 174.048 176.117 0.150 0.000 1.008 315 I CA -1.754 59.482 61.300 -0.107 0.000 1.104 315 I CB 1.167 39.143 38.000 -0.039 0.000 1.264 315 I HN 0.656 nan 8.210 nan 0.000 0.438 316 P HA 0.255 nan 4.420 nan 0.000 0.271 316 P C -0.048 177.331 177.300 0.131 0.000 1.218 316 P CA -0.316 62.943 63.100 0.265 0.000 0.780 316 P CB 0.470 32.303 31.700 0.223 0.000 0.901 317 K N 0.647 121.118 120.400 0.119 0.000 2.511 317 K HA 0.194 4.514 4.320 -0.000 0.000 0.280 317 K C 0.887 177.521 176.600 0.056 0.000 1.008 317 K CA 0.407 56.737 56.287 0.072 0.000 1.050 317 K CB -1.437 31.100 32.500 0.060 0.000 0.889 317 K HN 0.524 nan 8.250 nan 0.000 0.484 318 F N 1.204 121.179 119.950 0.042 0.000 2.521 318 F HA 0.442 4.969 4.527 -0.000 0.000 0.384 318 F C 1.389 177.211 175.800 0.036 0.000 1.148 318 F CA 0.036 58.057 58.000 0.035 0.000 1.364 318 F CB -2.116 36.902 39.000 0.030 0.000 1.748 318 F HN 0.969 nan 8.300 nan 0.000 0.660 319 K N 1.461 121.886 120.400 0.041 0.000 2.402 319 K HA 0.506 4.826 4.320 -0.000 0.000 0.285 319 K C 1.162 177.796 176.600 0.058 0.000 1.054 319 K CA 0.044 56.359 56.287 0.047 0.000 1.001 319 K CB -0.291 32.240 32.500 0.053 0.000 0.946 319 K HN 1.298 nan 8.250 nan 0.000 0.473 320 G N 2.007 110.837 108.800 0.051 0.000 2.792 320 G HA2 0.335 4.295 3.960 -0.000 0.000 0.147 320 G HA3 0.335 4.295 3.960 -0.000 0.000 0.147 320 G C -0.637 174.312 174.900 0.083 0.000 1.838 320 G CA 0.644 45.774 45.100 0.051 0.000 0.980 320 G HN 0.866 nan 8.290 nan 0.000 0.436 321 P HA 0.615 nan 4.420 nan 0.000 0.226 321 P C 0.135 177.461 177.300 0.043 0.000 1.832 321 P CA 0.345 63.462 63.100 0.028 0.000 1.092 321 P CB -0.011 31.671 31.700 -0.031 0.000 1.873 322 G N 0.930 109.774 108.800 0.074 0.000 2.415 322 G HA2 0.442 4.402 3.960 -0.000 0.000 0.269 322 G HA3 0.442 4.402 3.960 -0.000 0.000 0.269 322 G C -0.594 174.343 174.900 0.062 0.000 1.209 322 G CA 0.066 45.204 45.100 0.063 0.000 0.835 322 G HN 0.420 nan 8.290 nan 0.000 0.534 323 D N -0.239 120.190 120.400 0.047 0.000 2.506 323 D HA 0.836 5.476 4.640 -0.000 0.000 0.254 323 D C 0.592 176.919 176.300 0.044 0.000 1.089 323 D CA 0.421 54.447 54.000 0.044 0.000 1.050 323 D CB 2.241 43.061 40.800 0.033 0.000 1.221 323 D HN 0.758 nan 8.370 nan 0.000 0.589 336 R N 1.147 121.698 120.500 0.085 0.000 2.471 336 R HA 0.814 5.154 4.340 -0.000 0.000 0.292 336 R C -0.027 176.316 176.300 0.072 0.000 1.192 336 R CA 0.319 56.458 56.100 0.065 0.000 1.257 336 R CB -0.283 30.046 30.300 0.047 0.000 1.130 336 R HN 1.341 nan 8.270 nan 0.000 0.558 340 N N 1.554 120.270 118.700 0.026 0.000 2.405 340 N HA 0.717 5.457 4.740 -0.000 0.000 0.299 340 N C 0.036 175.564 175.510 0.030 0.000 1.075 340 N CA 0.391 53.456 53.050 0.024 0.000 0.884 340 N CB 0.943 39.441 38.487 0.018 0.000 1.194 340 N HN 1.959 nan 8.380 nan 0.000 0.491 341 E N 0.212 120.431 120.200 0.032 0.000 2.238 341 E HA 0.507 4.857 4.350 -0.000 0.000 0.264 341 E C 0.504 177.122 176.600 0.031 0.000 1.136 341 E CA -0.103 56.321 56.400 0.039 0.000 0.929 341 E CB -0.905 28.820 29.700 0.042 0.000 1.010 341 E HN 1.141 nan 8.360 nan 0.000 0.440 342 K N 0.466 120.888 120.400 0.037 0.000 2.205 342 K HA 0.499 4.819 4.320 -0.000 0.000 0.279 342 K C 0.861 177.476 176.600 0.025 0.000 1.027 342 K CA -0.008 56.294 56.287 0.025 0.000 0.932 342 K CB -0.025 32.492 32.500 0.030 0.000 1.032 342 K HN 1.357 nan 8.250 nan 0.000 0.466 343 C N 2.302 121.589 119.300 -0.021 0.000 3.989 343 C HA -0.149 4.311 4.460 -0.000 0.000 0.297 343 C C 2.055 176.995 174.990 -0.084 0.000 1.435 343 C CA 0.470 59.430 59.018 -0.095 0.000 2.040 343 C CB -2.289 25.351 27.740 -0.166 0.000 1.308 343 C HN 1.166 nan 8.230 nan 0.000 0.704 344 G N 0.217 109.009 108.800 -0.013 0.000 2.403 344 G HA2 0.107 4.067 3.960 -0.000 0.000 0.216 344 G HA3 0.107 4.067 3.960 -0.000 0.000 0.216 344 G C 1.486 176.388 174.900 0.005 0.000 1.154 344 G CA 1.218 46.336 45.100 0.031 0.000 0.784 344 G HN 0.925 nan 8.290 nan 0.000 0.538 345 K N 0.167 120.546 120.400 -0.035 0.000 2.551 345 K HA 0.480 4.800 4.320 -0.000 0.000 0.192 345 K C 1.877 178.427 176.600 -0.083 0.000 1.027 345 K CA 1.654 57.917 56.287 -0.039 0.000 1.059 345 K CB -0.803 31.675 32.500 -0.037 0.000 0.831 345 K HN 0.599 nan 8.250 nan 0.000 0.508 346 E N -0.721 119.375 120.200 -0.174 0.000 2.332 346 E HA 0.340 4.690 4.350 -0.000 0.000 0.202 346 E C 1.012 177.463 176.600 -0.248 0.000 0.877 346 E CA 0.222 56.438 56.400 -0.307 0.000 0.979 346 E CB -0.014 29.345 29.700 -0.568 0.000 0.969 346 E HN 0.659 nan 8.360 nan 0.000 0.495 347 F N 1.762 121.725 119.950 0.022 0.000 2.986 347 F HA 0.213 4.740 4.527 -0.000 0.000 0.297 347 F C 1.748 177.596 175.800 0.079 0.000 1.210 347 F CA -0.245 57.782 58.000 0.046 0.000 1.346 347 F CB 0.895 39.889 39.000 -0.011 0.000 1.007 347 F HN 0.039 nan 8.300 nan 0.000 0.512 348 T N -0.411 114.260 114.554 0.195 0.000 2.777 348 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 348 T C 2.422 177.210 174.700 0.147 0.000 1.040 348 T CA 1.824 64.008 62.100 0.141 0.000 1.141 348 T CB -0.135 68.777 68.868 0.073 0.000 0.868 348 T HN 0.610 nan 8.240 nan 0.000 0.444 349 E N 0.960 121.244 120.200 0.140 0.000 2.150 349 E HA 0.061 4.411 4.350 -0.000 0.000 0.193 349 E C 0.861 177.523 176.600 0.103 0.000 0.985 349 E CA 0.308 56.758 56.400 0.084 0.000 0.814 349 E CB -0.892 28.827 29.700 0.031 0.000 0.752 349 E HN 0.592 nan 8.360 nan 0.000 0.466 350 F N 0.000 119.976 119.950 0.043 0.000 2.286 350 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 350 F CA 0.000 58.010 58.000 0.017 0.000 1.383 350 F CB 0.000 39.002 39.000 0.003 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574