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 1syk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GNAAAAKKGS EQESVKEFLA KAKEDFLKKW ETPSQNTAQL DQFDRIKTLG DATA SEQUENCE TGSFGRVMLV KHKESGNHYA MKILDKQKVV KLKQIEHTLN EKRILQAVNF DATA SEQUENCE PFLVKLEFSF KDNSNLYMVM EYVAGGEMFS HLRRIGRFSE PHARFYAAQI DATA SEQUENCE VLTFEYLHSL DLIYRDLKPE NLLIDQQGYI QVTDFGFAKR VKGRTWXLCG DATA SEQUENCE TPEYLAPEII LSKGYNKAVD WWALGVLIYQ MAAGYPPFFA DQPIQIYEKI DATA SEQUENCE VSGKVRFPSH FSSDLKDLLR NLLQVDLTKR FGNLKNGVND IKNHKWFATT DATA SEQUENCE DWIAIYQRKV EAPFIPKFKG PGDTSNFDDY EEEEIRVXIN 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 N N -0.785 117.916 118.700 0.002 0.000 3.327 2 N HA 0.376 5.116 4.740 -0.000 0.000 0.196 2 N C 2.262 177.773 175.510 0.002 0.000 1.296 2 N CA 0.728 53.779 53.050 0.002 0.000 1.122 2 N CB 0.115 38.603 38.487 0.002 0.000 1.279 2 N HN 0.154 nan 8.380 nan 0.000 0.559 3 A N 0.957 123.779 122.820 0.003 0.000 1.898 3 A HA 0.119 4.438 4.320 -0.000 0.000 0.216 3 A C 2.178 179.765 177.584 0.004 0.000 1.181 3 A CA 1.887 53.926 52.037 0.003 0.000 0.620 3 A CB -1.070 17.933 19.000 0.003 0.000 0.819 3 A HN 0.508 nan 8.150 nan 0.000 0.442 4 A N -0.049 122.773 122.820 0.004 0.000 1.883 4 A HA 0.126 4.445 4.320 -0.000 0.000 0.217 4 A C 2.508 180.094 177.584 0.004 0.000 1.186 4 A CA 2.271 54.311 52.037 0.004 0.000 0.624 4 A CB -1.022 17.980 19.000 0.004 0.000 0.822 4 A HN 1.035 nan 8.150 nan 0.000 0.444 5 A N -0.321 122.500 122.820 0.003 0.000 1.898 5 A HA 0.242 4.562 4.320 -0.000 0.000 0.216 5 A C 2.490 180.075 177.584 0.002 0.000 1.181 5 A CA 1.857 53.895 52.037 0.002 0.000 0.620 5 A CB -1.021 17.979 19.000 0.001 0.000 0.819 5 A HN 1.104 nan 8.150 nan 0.000 0.442 6 A N -0.447 122.374 122.820 0.003 0.000 2.024 6 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 6 A C 2.142 179.729 177.584 0.004 0.000 1.164 6 A CA 1.877 53.916 52.037 0.003 0.000 0.643 6 A CB -0.392 18.610 19.000 0.004 0.000 0.806 6 A HN 0.412 nan 8.150 nan 0.000 0.451 7 K N 0.125 120.528 120.400 0.005 0.000 2.001 7 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 7 K C 1.982 178.585 176.600 0.006 0.000 1.048 7 K CA 1.709 58.000 56.287 0.006 0.000 0.932 7 K CB -0.250 32.254 32.500 0.007 0.000 0.715 7 K HN 0.520 nan 8.250 nan 0.000 0.437 8 K N -0.569 119.834 120.400 0.005 0.000 1.985 8 K HA -0.115 4.204 4.320 -0.000 0.000 0.210 8 K C 2.223 178.824 176.600 0.001 0.000 1.047 8 K CA 1.442 57.731 56.287 0.003 0.000 0.932 8 K CB -0.501 32.000 32.500 0.001 0.000 0.716 8 K HN 0.284 nan 8.250 nan 0.000 0.439 9 G N 0.780 109.580 108.800 0.001 0.000 2.505 9 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.220 9 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.220 9 G C 1.580 176.482 174.900 0.004 0.000 1.145 9 G CA 1.442 46.542 45.100 0.001 0.000 0.761 9 G HN 0.351 nan 8.290 nan 0.000 0.571 10 S N 0.206 115.909 115.700 0.005 0.000 2.356 10 S HA -0.109 4.361 4.470 -0.000 0.000 0.223 10 S C 2.257 176.862 174.600 0.008 0.000 1.032 10 S CA 1.849 60.054 58.200 0.008 0.000 1.005 10 S CB -0.355 62.849 63.200 0.008 0.000 0.867 10 S HN 0.597 nan 8.310 nan 0.000 0.449 11 E N 0.572 120.775 120.200 0.006 0.000 2.058 11 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 11 E C 2.504 179.105 176.600 0.002 0.000 0.997 11 E CA 1.545 57.947 56.400 0.003 0.000 0.801 11 E CB -0.259 29.443 29.700 0.003 0.000 0.746 11 E HN 0.644 nan 8.360 nan 0.000 0.450 12 Q N 0.416 120.216 119.800 0.000 0.000 2.061 12 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 12 Q C 2.185 178.191 176.000 0.010 0.000 0.984 12 Q CA 1.512 57.314 55.803 -0.001 0.000 0.846 12 Q CB -0.127 28.607 28.738 -0.007 0.000 0.902 12 Q HN 0.141 nan 8.270 nan 0.000 0.421 13 E N 0.220 120.427 120.200 0.012 0.000 2.153 13 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 13 E C 1.808 178.427 176.600 0.031 0.000 0.988 13 E CA 1.364 57.775 56.400 0.018 0.000 0.811 13 E CB 0.052 29.761 29.700 0.015 0.000 0.746 13 E HN 0.140 nan 8.360 nan 0.000 0.466 14 S N -1.021 114.698 115.700 0.032 0.000 2.414 14 S HA -0.061 4.409 4.470 -0.000 0.000 0.227 14 S C 1.914 176.562 174.600 0.080 0.000 1.022 14 S CA 0.819 59.048 58.200 0.048 0.000 0.958 14 S CB 0.023 63.240 63.200 0.029 0.000 0.797 14 S HN 0.129 nan 8.310 nan 0.000 0.493 15 V N 2.058 122.008 119.914 0.060 0.000 2.307 15 V HA -0.119 4.001 4.120 -0.000 0.000 0.245 15 V C 2.370 178.540 176.094 0.127 0.000 1.045 15 V CA 1.535 63.892 62.300 0.094 0.000 1.024 15 V CB -0.476 31.369 31.823 0.037 0.000 0.651 15 V HN 0.406 nan 8.190 nan 0.000 0.449 16 K N -0.115 120.326 120.400 0.069 0.000 2.211 16 K HA -0.258 4.062 4.320 -0.000 0.000 0.204 16 K C 2.178 178.813 176.600 0.058 0.000 1.047 16 K CA 1.831 58.148 56.287 0.049 0.000 0.935 16 K CB -0.026 32.490 32.500 0.026 0.000 0.728 16 K HN 0.606 nan 8.250 nan 0.000 0.452 17 E N -0.389 119.860 120.200 0.082 0.000 2.046 17 E HA -0.173 4.177 4.350 -0.000 0.000 0.190 17 E C 1.816 178.488 176.600 0.121 0.000 0.982 17 E CA 0.786 57.237 56.400 0.085 0.000 0.800 17 E CB -0.183 29.570 29.700 0.088 0.000 0.756 17 E HN 0.357 nan 8.360 nan 0.000 0.449 18 F N 0.949 120.909 119.950 0.017 0.000 2.095 18 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 18 F C 1.794 177.630 175.800 0.059 0.000 1.104 18 F CA 0.950 58.970 58.000 0.033 0.000 1.232 18 F CB 0.069 39.072 39.000 0.004 0.000 0.987 18 F HN 0.081 nan 8.300 nan 0.000 0.475 19 L N 0.449 121.624 121.223 -0.079 0.000 2.109 19 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 19 L C 2.829 179.615 176.870 -0.141 0.000 1.086 19 L CA 1.664 56.399 54.840 -0.175 0.000 0.760 19 L CB -2.367 39.671 42.059 -0.035 0.000 0.910 19 L HN 0.304 nan 8.230 nan 0.000 0.437 20 A N 0.211 122.993 122.820 -0.063 0.000 1.883 20 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 20 A C 2.380 179.938 177.584 -0.043 0.000 1.186 20 A CA 1.836 53.849 52.037 -0.039 0.000 0.624 20 A CB -0.370 18.626 19.000 -0.006 0.000 0.822 20 A HN 0.387 nan 8.150 nan 0.000 0.444 21 K N -0.324 120.047 120.400 -0.048 0.000 2.025 21 K HA 0.024 4.344 4.320 -0.000 0.000 0.207 21 K C 2.349 178.917 176.600 -0.054 0.000 1.049 21 K CA 1.039 57.308 56.287 -0.031 0.000 0.933 21 K CB -0.375 32.122 32.500 -0.005 0.000 0.714 21 K HN 0.414 nan 8.250 nan 0.000 0.438 22 A N 2.151 124.875 122.820 -0.160 0.000 1.917 22 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 22 A C 2.113 179.683 177.584 -0.023 0.000 1.182 22 A CA 2.048 54.009 52.037 -0.128 0.000 0.633 22 A CB -0.426 18.389 19.000 -0.309 0.000 0.819 22 A HN 0.150 nan 8.150 nan 0.000 0.448 23 K N 0.013 120.370 120.400 -0.071 0.000 2.097 23 K HA -0.173 4.146 4.320 -0.000 0.000 0.206 23 K C 1.867 178.519 176.600 0.086 0.000 1.049 23 K CA 1.957 58.229 56.287 -0.026 0.000 0.933 23 K CB -0.203 32.258 32.500 -0.065 0.000 0.717 23 K HN 0.416 nan 8.250 nan 0.000 0.442 24 E N 0.667 120.895 120.200 0.048 0.000 2.072 24 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 24 E C 1.549 178.192 176.600 0.071 0.000 0.982 24 E CA 1.651 58.084 56.400 0.055 0.000 0.803 24 E CB -0.542 29.176 29.700 0.030 0.000 0.755 24 E HN 0.420 nan 8.360 nan 0.000 0.453 25 D N -0.997 119.449 120.400 0.076 0.000 2.123 25 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 25 D C 1.844 178.211 176.300 0.112 0.000 0.992 25 D CA 1.307 55.356 54.000 0.082 0.000 0.833 25 D CB -0.354 40.497 40.800 0.085 0.000 0.954 25 D HN 0.279 nan 8.370 nan 0.000 0.455 26 F N 0.341 120.298 119.950 0.011 0.000 2.051 26 F HA -0.153 4.374 4.527 -0.000 0.000 0.296 26 F C 1.924 177.766 175.800 0.070 0.000 1.122 26 F CA 1.004 59.014 58.000 0.017 0.000 1.201 26 F CB -0.498 38.455 39.000 -0.079 0.000 0.978 26 F HN -0.038 nan 8.300 nan 0.000 0.472 27 L N 0.863 122.073 121.223 -0.021 0.000 2.089 27 L HA -0.274 4.066 4.340 -0.000 0.000 0.213 27 L C 2.332 179.164 176.870 -0.063 0.000 1.079 27 L CA 1.751 56.553 54.840 -0.064 0.000 0.758 27 L CB -1.379 40.731 42.059 0.084 0.000 0.891 27 L HN 0.136 nan 8.230 nan 0.000 0.433 28 K N 0.091 120.469 120.400 -0.036 0.000 1.973 28 K HA -0.148 4.172 4.320 -0.000 0.000 0.212 28 K C 2.022 178.586 176.600 -0.059 0.000 1.047 28 K CA 1.560 57.830 56.287 -0.028 0.000 0.937 28 K CB -0.300 32.197 32.500 -0.005 0.000 0.721 28 K HN 0.217 nan 8.250 nan 0.000 0.440 29 K N -0.636 119.722 120.400 -0.069 0.000 2.211 29 K HA -0.174 4.146 4.320 -0.000 0.000 0.204 29 K C 2.033 178.571 176.600 -0.104 0.000 1.047 29 K CA 1.205 57.449 56.287 -0.071 0.000 0.935 29 K CB -0.221 32.259 32.500 -0.033 0.000 0.728 29 K HN 0.383 nan 8.250 nan 0.000 0.452 30 W N 1.781 122.808 121.300 -0.455 0.000 2.409 30 W HA -0.157 4.502 4.660 -0.000 0.000 0.299 30 W C 1.216 177.580 176.519 -0.258 0.000 1.203 30 W CA 1.266 58.313 57.345 -0.497 0.000 1.298 30 W CB 0.272 29.163 29.460 -0.949 0.000 1.127 30 W HN 0.035 nan 8.180 nan 0.000 0.528 31 E N -0.508 119.570 120.200 -0.202 0.000 2.474 31 E HA 0.020 4.369 4.350 -0.000 0.000 0.194 31 E C -0.240 176.245 176.600 -0.192 0.000 1.041 31 E CA 0.680 56.934 56.400 -0.243 0.000 0.874 31 E CB 0.206 29.853 29.700 -0.087 0.000 0.914 31 E HN -0.144 nan 8.360 nan 0.000 0.498 32 T N 1.826 116.286 114.554 -0.156 0.000 3.428 32 T HA 0.306 4.656 4.350 -0.000 0.000 0.301 32 T C -2.712 171.923 174.700 -0.109 0.000 1.323 32 T CA -1.300 60.731 62.100 -0.115 0.000 1.647 32 T CB 1.199 70.026 68.868 -0.068 0.000 0.871 32 T HN -0.087 nan 8.240 nan 0.000 0.627 33 P HA 0.157 nan 4.420 nan 0.000 0.266 33 P C 0.155 177.407 177.300 -0.080 0.000 1.195 33 P CA -0.132 62.893 63.100 -0.126 0.000 0.768 33 P CB 0.425 32.018 31.700 -0.178 0.000 0.838 34 S N 2.124 117.790 115.700 -0.056 0.000 2.580 34 S HA 0.361 4.831 4.470 -0.000 0.000 0.274 34 S C -0.274 174.309 174.600 -0.027 0.000 1.329 34 S CA -0.603 57.585 58.200 -0.021 0.000 1.036 34 S CB 0.555 63.759 63.200 0.007 0.000 0.919 34 S HN 0.424 nan 8.310 nan 0.000 0.515 35 Q N 0.495 120.304 119.800 0.016 0.000 2.389 35 Q HA 0.437 4.776 4.340 -0.000 0.000 0.277 35 Q C -1.031 175.037 176.000 0.113 0.000 1.082 35 Q CA -0.999 54.830 55.803 0.042 0.000 0.810 35 Q CB 1.369 30.134 28.738 0.045 0.000 1.374 35 Q HN 0.745 nan 8.270 nan 0.000 0.422 36 N N 0.780 119.596 118.700 0.194 0.000 2.686 36 N HA -0.170 4.570 4.740 -0.000 0.000 0.261 36 N C 0.061 175.690 175.510 0.198 0.000 1.001 36 N CA 1.388 54.590 53.050 0.254 0.000 0.764 36 N CB -0.894 37.700 38.487 0.178 0.000 0.898 36 N HN 0.748 nan 8.380 nan 0.000 0.544 37 T N -3.448 111.257 114.554 0.253 0.000 3.252 37 T HA 0.564 4.914 4.350 -0.000 0.000 0.250 37 T C 0.554 175.408 174.700 0.257 0.000 1.123 37 T CA 0.376 62.624 62.100 0.246 0.000 1.006 37 T CB 0.206 69.250 68.868 0.293 0.000 0.992 37 T HN 0.572 nan 8.240 nan 0.000 0.547 38 A N 0.095 123.045 122.820 0.216 0.000 2.544 38 A HA 0.684 5.003 4.320 -0.000 0.000 0.291 38 A C -1.661 175.678 177.584 -0.407 0.000 1.055 38 A CA -1.163 50.881 52.037 0.011 0.000 0.651 38 A CB 1.068 20.159 19.000 0.152 0.000 1.296 38 A HN 0.309 nan 8.150 nan 0.000 0.431 39 Q N -0.299 119.124 119.800 -0.629 0.000 2.458 39 Q HA 0.512 4.852 4.340 -0.000 0.000 0.282 39 Q C 0.417 175.919 176.000 -0.831 0.000 1.106 39 Q CA -0.908 54.298 55.803 -0.996 0.000 0.814 39 Q CB 2.209 30.642 28.738 -0.508 0.000 1.425 39 Q HN 0.671 nan 8.270 nan 0.000 0.437 40 L N 1.194 121.956 121.223 -0.769 0.000 2.156 40 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 40 L C 1.176 178.020 176.870 -0.043 0.000 1.095 40 L CA 1.564 56.276 54.840 -0.212 0.000 0.770 40 L CB -0.021 41.910 42.059 -0.214 0.000 0.914 40 L HN 0.845 nan 8.230 nan 0.000 0.439 41 D N -1.519 118.783 120.400 -0.162 0.000 2.352 41 D HA -0.175 4.465 4.640 -0.000 0.000 0.232 41 D C 1.472 177.645 176.300 -0.212 0.000 1.055 41 D CA 0.451 54.370 54.000 -0.135 0.000 0.891 41 D CB -0.088 40.631 40.800 -0.136 0.000 0.897 41 D HN 0.416 nan 8.370 nan 0.000 0.529 42 Q N -0.956 118.647 119.800 -0.328 0.000 2.319 42 Q HA 0.194 4.534 4.340 -0.000 0.000 0.202 42 Q C -0.453 175.005 176.000 -0.902 0.000 0.896 42 Q CA 0.117 55.518 55.803 -0.669 0.000 0.942 42 Q CB 0.380 28.571 28.738 -0.912 0.000 1.083 42 Q HN 0.258 nan 8.270 nan 0.000 0.510 43 F N -0.139 119.688 119.950 -0.204 0.000 2.538 43 F HA 0.319 4.846 4.527 -0.000 0.000 0.325 43 F C -0.305 175.464 175.800 -0.052 0.000 1.066 43 F CA -1.319 56.621 58.000 -0.099 0.000 0.946 43 F CB 1.574 40.589 39.000 0.025 0.000 1.199 43 F HN -0.258 nan 8.300 nan 0.000 0.473 44 D N 1.099 121.594 120.400 0.158 0.000 2.427 44 D HA 0.272 4.912 4.640 -0.000 0.000 0.226 44 D C -0.677 175.702 176.300 0.132 0.000 1.076 44 D CA -0.588 53.468 54.000 0.093 0.000 0.849 44 D CB 0.613 41.434 40.800 0.035 0.000 1.052 44 D HN 0.308 nan 8.370 nan 0.000 0.515 45 R N 4.676 125.248 120.500 0.120 0.000 2.413 45 R HA 0.095 4.435 4.340 -0.000 0.000 0.333 45 R C 0.840 177.197 176.300 0.096 0.000 1.074 45 R CA -0.255 55.915 56.100 0.116 0.000 0.982 45 R CB 0.500 30.860 30.300 0.100 0.000 0.981 45 R HN 0.529 nan 8.270 nan 0.000 0.452 46 I N 2.291 122.927 120.570 0.110 0.000 2.206 46 I HA -0.109 4.061 4.170 -0.000 0.000 0.239 46 I C 0.975 177.139 176.117 0.078 0.000 1.078 46 I CA 1.501 62.859 61.300 0.097 0.000 1.367 46 I CB -0.733 37.343 38.000 0.126 0.000 1.078 46 I HN 0.624 nan 8.210 nan 0.000 0.413 47 K N -0.775 119.675 120.400 0.083 0.000 2.685 47 K HA 0.265 4.585 4.320 -0.000 0.000 0.290 47 K C -1.097 175.545 176.600 0.070 0.000 1.018 47 K CA -0.648 55.679 56.287 0.066 0.000 0.860 47 K CB 0.857 33.391 32.500 0.056 0.000 1.498 47 K HN -0.208 nan 8.250 nan 0.000 0.390 48 T N 2.122 116.709 114.554 0.055 0.000 2.814 48 T HA 0.226 4.576 4.350 -0.000 0.000 0.297 48 T C 0.764 175.500 174.700 0.060 0.000 0.956 48 T CA -0.354 61.776 62.100 0.049 0.000 1.123 48 T CB 0.213 69.098 68.868 0.028 0.000 0.902 48 T HN 0.452 nan 8.240 nan 0.000 0.528 49 L N 2.582 123.850 121.223 0.074 0.000 2.700 49 L HA 0.430 4.770 4.340 -0.000 0.000 0.234 49 L C 1.200 178.116 176.870 0.076 0.000 1.156 49 L CA -0.308 54.586 54.840 0.090 0.000 0.946 49 L CB -0.269 41.868 42.059 0.131 0.000 1.216 49 L HN 0.950 nan 8.230 nan 0.000 0.493 50 G N -0.213 108.617 108.800 0.050 0.000 2.334 50 G HA2 0.165 4.125 3.960 -0.000 0.000 0.566 50 G HA3 0.165 4.125 3.960 -0.000 0.000 0.566 50 G C -0.695 174.204 174.900 -0.001 0.000 1.413 50 G CA -0.298 44.825 45.100 0.038 0.000 0.993 50 G HN 0.015 nan 8.290 nan 0.000 0.642 51 T N -2.020 112.517 114.554 -0.029 0.000 2.716 51 T HA 1.030 5.380 4.350 -0.000 0.000 0.286 51 T C 0.451 175.061 174.700 -0.151 0.000 1.052 51 T CA 0.300 62.314 62.100 -0.143 0.000 1.024 51 T CB 1.829 70.609 68.868 -0.147 0.000 1.349 51 T HN 2.426 nan 8.240 nan 0.000 0.525 52 G N -0.446 108.107 108.800 -0.412 0.000 2.682 52 G HA2 0.489 4.449 3.960 -0.000 0.000 0.303 52 G HA3 0.489 4.449 3.960 -0.000 0.000 0.303 52 G C 0.508 175.257 174.900 -0.252 0.000 1.341 52 G CA 0.002 44.971 45.100 -0.219 0.000 0.784 52 G HN 1.193 nan 8.290 nan 0.000 0.497 53 S N -0.870 114.882 115.700 0.087 0.000 2.496 53 S HA 0.058 4.527 4.470 -0.000 0.000 0.224 53 S C 1.868 176.507 174.600 0.064 0.000 0.996 53 S CA 1.530 59.769 58.200 0.064 0.000 0.927 53 S CB -0.425 62.848 63.200 0.121 0.000 0.774 53 S HN 0.729 nan 8.310 nan 0.000 0.524 54 F N 1.343 121.270 119.950 -0.039 0.000 2.262 54 F HA 0.674 5.201 4.527 -0.000 0.000 0.292 54 F C 1.325 177.075 175.800 -0.083 0.000 1.081 54 F CA 0.001 57.967 58.000 -0.057 0.000 1.355 54 F CB -0.969 37.995 39.000 -0.061 0.000 1.069 54 F HN 0.382 nan 8.300 nan 0.000 0.506 55 G N 0.432 108.654 108.800 -0.963 0.000 2.725 55 G HA2 0.482 4.442 3.960 -0.000 0.000 0.098 55 G HA3 0.482 4.442 3.960 -0.000 0.000 0.098 55 G C -1.303 173.138 174.900 -0.764 0.000 1.188 55 G CA -0.390 44.332 45.100 -0.630 0.000 1.237 55 G HN 0.559 nan 8.290 nan 0.000 0.596 56 R N -1.192 119.001 120.500 -0.511 0.000 2.664 56 R HA 0.653 4.993 4.340 -0.000 0.000 0.266 56 R C -1.954 174.279 176.300 -0.113 0.000 1.046 56 R CA -0.771 55.138 56.100 -0.318 0.000 0.885 56 R CB 1.527 31.712 30.300 -0.192 0.000 1.254 56 R HN 0.517 nan 8.270 nan 0.000 0.465 57 V N 2.925 122.833 119.914 -0.011 0.000 2.439 57 V HA 0.482 4.602 4.120 -0.000 0.000 0.282 57 V C -0.019 176.117 176.094 0.069 0.000 1.039 57 V CA -0.547 61.796 62.300 0.072 0.000 0.913 57 V CB 1.311 33.211 31.823 0.128 0.000 0.983 57 V HN 0.811 nan 8.190 nan 0.000 0.460 58 M N 5.171 124.823 119.600 0.086 0.000 2.395 58 M HA 0.612 5.091 4.480 -0.000 0.000 0.307 58 M C -1.404 174.980 176.300 0.140 0.000 1.091 58 M CA -0.941 54.418 55.300 0.098 0.000 0.919 58 M CB 1.944 34.595 32.600 0.084 0.000 1.662 58 M HN 0.615 nan 8.290 nan 0.000 0.440 59 L N 6.502 127.816 121.223 0.151 0.000 2.331 59 L HA 0.730 5.070 4.340 -0.000 0.000 0.278 59 L C -1.113 175.873 176.870 0.193 0.000 1.106 59 L CA -0.103 54.849 54.840 0.188 0.000 0.824 59 L CB 1.173 43.322 42.059 0.150 0.000 1.142 59 L HN 0.575 nan 8.230 nan 0.000 0.443 60 V N 1.957 122.019 119.914 0.248 0.000 3.159 60 V HA 0.691 4.811 4.120 -0.000 0.000 0.308 60 V C -1.049 175.208 176.094 0.271 0.000 1.190 60 V CA -1.046 61.410 62.300 0.261 0.000 1.037 60 V CB 1.816 33.800 31.823 0.268 0.000 1.060 60 V HN 0.900 nan 8.190 nan 0.000 0.437 61 K N 1.199 121.717 120.400 0.196 0.000 2.397 61 K HA 0.409 4.729 4.320 -0.000 0.000 0.253 61 K C -0.937 175.780 176.600 0.196 0.000 0.932 61 K CA -0.685 55.597 56.287 -0.008 0.000 0.795 61 K CB 1.424 33.738 32.500 -0.310 0.000 1.159 61 K HN 1.092 nan 8.250 nan 0.000 0.424 62 H N 4.370 123.559 119.070 0.198 0.000 2.848 62 H HA 0.039 4.595 4.556 -0.000 0.000 0.317 62 H C 0.282 175.566 175.328 -0.074 0.000 1.046 62 H CA 1.070 57.142 56.048 0.040 0.000 1.470 62 H CB 1.092 30.986 29.762 0.221 0.000 1.483 62 H HN 0.673 nan 8.280 nan 0.000 0.548 63 K N 3.139 123.314 120.400 -0.376 0.000 2.057 63 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 63 K C 1.719 178.279 176.600 -0.066 0.000 1.049 63 K CA 1.243 57.408 56.287 -0.203 0.000 0.931 63 K CB 0.356 32.698 32.500 -0.264 0.000 0.714 63 K HN 0.611 nan 8.250 nan 0.000 0.440 64 E N 0.306 120.510 120.200 0.007 0.000 2.076 64 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 64 E C 2.168 178.870 176.600 0.170 0.000 0.979 64 E CA 1.502 57.975 56.400 0.123 0.000 0.807 64 E CB -0.079 29.713 29.700 0.154 0.000 0.761 64 E HN 0.309 nan 8.360 nan 0.000 0.454 65 S N -1.080 114.802 115.700 0.303 0.000 2.439 65 S HA 0.149 4.619 4.470 -0.000 0.000 0.224 65 S C 1.764 176.421 174.600 0.096 0.000 1.029 65 S CA 1.062 59.340 58.200 0.131 0.000 0.946 65 S CB 0.376 63.607 63.200 0.051 0.000 0.797 65 S HN 0.310 nan 8.310 nan 0.000 0.504 66 G N 1.542 110.404 108.800 0.103 0.000 2.199 66 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.254 66 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.254 66 G C -0.086 174.773 174.900 -0.068 0.000 0.982 66 G CA 0.057 45.159 45.100 0.004 0.000 0.632 66 G HN 0.552 nan 8.290 nan 0.000 0.529 67 N N 0.870 119.566 118.700 -0.008 0.000 2.508 67 N HA 0.390 5.130 4.740 -0.000 0.000 0.264 67 N C -0.114 175.199 175.510 -0.329 0.000 1.216 67 N CA 0.275 53.239 53.050 -0.144 0.000 0.943 67 N CB 0.403 38.781 38.487 -0.181 0.000 1.113 67 N HN 0.463 nan 8.380 nan 0.000 0.447 68 H N 0.436 119.298 119.070 -0.346 0.000 2.483 68 H HA 0.461 5.017 4.556 -0.000 0.000 0.338 68 H C -0.701 174.383 175.328 -0.405 0.000 1.152 68 H CA -0.044 55.861 56.048 -0.237 0.000 1.264 68 H CB 0.743 30.356 29.762 -0.250 0.000 1.510 68 H HN 0.447 nan 8.280 nan 0.000 0.530 69 Y N -0.931 119.590 120.300 0.368 0.000 2.597 69 Y HA 0.542 5.092 4.550 -0.000 0.000 0.340 69 Y C -0.552 175.524 175.900 0.293 0.000 1.097 69 Y CA -1.472 56.833 58.100 0.341 0.000 1.037 69 Y CB 1.559 40.214 38.460 0.324 0.000 1.305 69 Y HN 0.721 nan 8.280 nan 0.000 0.463 70 A N 2.801 125.878 122.820 0.428 0.000 2.316 70 A HA 0.540 4.860 4.320 -0.000 0.000 0.311 70 A C -0.560 177.150 177.584 0.210 0.000 1.339 70 A CA -0.465 51.751 52.037 0.299 0.000 0.960 70 A CB -0.132 19.013 19.000 0.242 0.000 1.152 70 A HN 0.798 nan 8.150 nan 0.000 0.547 71 M N 4.992 124.684 119.600 0.153 0.000 2.152 71 M HA 0.266 4.746 4.480 -0.000 0.000 0.354 71 M C -0.068 176.272 176.300 0.067 0.000 1.173 71 M CA -0.469 54.870 55.300 0.065 0.000 1.110 71 M CB 0.161 32.754 32.600 -0.012 0.000 1.366 71 M HN 0.643 nan 8.290 nan 0.000 0.415 72 K N 5.322 125.764 120.400 0.071 0.000 2.276 72 K HA 0.514 4.834 4.320 -0.000 0.000 0.283 72 K C -1.171 175.410 176.600 -0.031 0.000 1.044 72 K CA -0.337 55.996 56.287 0.077 0.000 0.944 72 K CB 0.948 33.548 32.500 0.166 0.000 1.012 72 K HN 0.637 nan 8.250 nan 0.000 0.472 73 I N 3.532 124.037 120.570 -0.108 0.000 2.377 73 I HA 0.234 4.404 4.170 -0.000 0.000 0.293 73 I C -0.921 175.028 176.117 -0.280 0.000 0.987 73 I CA -1.325 59.770 61.300 -0.343 0.000 1.185 73 I CB 1.256 39.054 38.000 -0.336 0.000 1.341 73 I HN 0.436 nan 8.210 nan 0.000 0.455 74 L N 5.337 126.333 121.223 -0.379 0.000 2.349 74 L HA 0.334 4.674 4.340 -0.000 0.000 0.278 74 L C -0.226 176.445 176.870 -0.332 0.000 0.996 74 L CA -0.357 54.337 54.840 -0.245 0.000 0.825 74 L CB 1.342 43.281 42.059 -0.201 0.000 1.243 74 L HN 0.438 nan 8.230 nan 0.000 0.412 75 D N 3.093 123.359 120.400 -0.222 0.000 2.338 75 D HA 0.058 4.698 4.640 -0.000 0.000 0.255 75 D C 1.021 177.220 176.300 -0.169 0.000 1.237 75 D CA 0.179 54.069 54.000 -0.184 0.000 0.883 75 D CB 0.945 41.677 40.800 -0.114 0.000 1.087 75 D HN 0.441 nan 8.370 nan 0.000 0.485 76 K N 2.467 122.722 120.400 -0.241 0.000 2.089 76 K HA -0.249 4.071 4.320 -0.000 0.000 0.210 76 K C 1.845 178.510 176.600 0.108 0.000 1.048 76 K CA 1.514 57.670 56.287 -0.218 0.000 0.926 76 K CB 0.132 32.532 32.500 -0.167 0.000 0.714 76 K HN 0.585 nan 8.250 nan 0.000 0.448 77 Q N 0.518 120.357 119.800 0.064 0.000 2.084 77 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 77 Q C 1.991 178.037 176.000 0.076 0.000 0.978 77 Q CA 1.442 57.296 55.803 0.084 0.000 0.844 77 Q CB -0.044 28.721 28.738 0.045 0.000 0.898 77 Q HN 0.284 nan 8.270 nan 0.000 0.426 78 K N 0.092 120.517 120.400 0.041 0.000 2.057 78 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 78 K C 2.121 178.773 176.600 0.086 0.000 1.050 78 K CA 1.251 57.566 56.287 0.046 0.000 0.935 78 K CB -0.061 32.448 32.500 0.015 0.000 0.715 78 K HN 0.018 nan 8.250 nan 0.000 0.439 79 V N 1.087 121.064 119.914 0.105 0.000 2.332 79 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 79 V C 2.257 178.482 176.094 0.217 0.000 1.055 79 V CA 1.514 63.915 62.300 0.169 0.000 1.038 79 V CB -0.452 31.480 31.823 0.183 0.000 0.651 79 V HN 0.083 nan 8.190 nan 0.000 0.450 80 V N -0.335 119.722 119.914 0.238 0.000 2.358 80 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 80 V C 2.479 178.631 176.094 0.096 0.000 1.047 80 V CA 2.175 64.569 62.300 0.156 0.000 1.035 80 V CB -0.565 31.337 31.823 0.131 0.000 0.658 80 V HN 0.489 nan 8.190 nan 0.000 0.452 81 K N 0.361 120.813 120.400 0.087 0.000 2.032 81 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 81 K C 1.791 178.428 176.600 0.061 0.000 1.048 81 K CA 1.694 58.018 56.287 0.062 0.000 0.927 81 K CB -0.410 32.121 32.500 0.051 0.000 0.712 81 K HN 0.405 nan 8.250 nan 0.000 0.441 82 L N 0.672 121.938 121.223 0.071 0.000 2.552 82 L HA 0.037 4.377 4.340 -0.000 0.000 0.227 82 L C -0.076 176.835 176.870 0.067 0.000 1.146 82 L CA 0.347 55.224 54.840 0.061 0.000 0.858 82 L CB -0.358 41.738 42.059 0.061 0.000 0.969 82 L HN 0.228 nan 8.230 nan 0.000 0.451 83 K N 0.698 121.153 120.400 0.090 0.000 3.372 83 K HA -0.186 4.134 4.320 -0.000 0.000 0.272 83 K C 0.123 176.827 176.600 0.172 0.000 1.037 83 K CA 0.077 56.432 56.287 0.113 0.000 0.777 83 K CB -1.105 31.453 32.500 0.097 0.000 1.347 83 K HN 0.280 nan 8.250 nan 0.000 0.460 84 Q N -0.474 119.442 119.800 0.193 0.000 2.139 84 Q HA 0.238 4.578 4.340 -0.000 0.000 0.219 84 Q C 1.541 177.737 176.000 0.327 0.000 0.805 84 Q CA -0.061 55.898 55.803 0.261 0.000 1.024 84 Q CB 0.426 29.224 28.738 0.100 0.000 1.163 84 Q HN 0.499 nan 8.270 nan 0.000 0.485 85 I N 1.718 122.441 120.570 0.255 0.000 2.069 85 I HA -0.351 3.819 4.170 -0.000 0.000 0.237 85 I C 2.336 178.563 176.117 0.182 0.000 1.053 85 I CA 1.781 63.200 61.300 0.199 0.000 1.311 85 I CB -0.315 37.634 38.000 -0.085 0.000 1.030 85 I HN 0.224 nan 8.210 nan 0.000 0.398 86 E N 0.899 121.154 120.200 0.090 0.000 2.058 86 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 86 E C 2.010 178.637 176.600 0.044 0.000 0.997 86 E CA 1.746 58.155 56.400 0.015 0.000 0.801 86 E CB -1.131 28.510 29.700 -0.099 0.000 0.746 86 E HN 0.635 nan 8.360 nan 0.000 0.450 87 H N 1.070 120.227 119.070 0.145 0.000 2.319 87 H HA -0.054 4.501 4.556 -0.000 0.000 0.299 87 H C 2.193 177.605 175.328 0.140 0.000 1.092 87 H CA 2.138 58.267 56.048 0.135 0.000 1.302 87 H CB -0.401 29.405 29.762 0.073 0.000 1.373 87 H HN 0.268 nan 8.280 nan 0.000 0.497 88 T N 1.739 116.473 114.554 0.300 0.000 2.737 88 T HA -0.057 4.293 4.350 -0.000 0.000 0.265 88 T C 2.482 177.375 174.700 0.323 0.000 1.038 88 T CA 0.634 62.897 62.100 0.272 0.000 1.144 88 T CB -0.354 68.672 68.868 0.263 0.000 0.866 88 T HN 0.164 nan 8.240 nan 0.000 0.434 89 L N 1.366 122.788 121.223 0.331 0.000 2.083 89 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 89 L C 2.740 179.726 176.870 0.194 0.000 1.083 89 L CA 1.130 56.154 54.840 0.306 0.000 0.752 89 L CB -0.647 41.554 42.059 0.236 0.000 0.899 89 L HN 0.405 nan 8.230 nan 0.000 0.433 90 N N 0.298 119.112 118.700 0.189 0.000 2.080 90 N HA -0.256 4.484 4.740 -0.000 0.000 0.189 90 N C 1.878 177.538 175.510 0.251 0.000 1.036 90 N CA 1.457 54.629 53.050 0.203 0.000 0.846 90 N CB 0.109 38.720 38.487 0.205 0.000 1.015 90 N HN 0.372 nan 8.380 nan 0.000 0.423 91 E N 0.909 121.262 120.200 0.255 0.000 2.085 91 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 91 E C 2.063 178.792 176.600 0.215 0.000 0.994 91 E CA 1.047 57.615 56.400 0.279 0.000 0.801 91 E CB -0.024 29.833 29.700 0.262 0.000 0.743 91 E HN 0.145 nan 8.360 nan 0.000 0.453 92 K N 1.236 121.740 120.400 0.173 0.000 2.097 92 K HA -0.185 4.135 4.320 -0.000 0.000 0.205 92 K C 2.172 178.769 176.600 -0.005 0.000 1.050 92 K CA 1.276 57.593 56.287 0.049 0.000 0.938 92 K CB -0.234 32.224 32.500 -0.070 0.000 0.718 92 K HN 0.097 nan 8.250 nan 0.000 0.442 93 R N 0.344 120.871 120.500 0.044 0.000 2.073 93 R HA 0.006 4.346 4.340 -0.000 0.000 0.229 93 R C 2.490 178.957 176.300 0.278 0.000 1.120 93 R CA 1.110 57.230 56.100 0.034 0.000 0.967 93 R CB -0.185 30.055 30.300 -0.100 0.000 0.862 93 R HN 0.167 nan 8.270 nan 0.000 0.436 94 I N 0.912 121.724 120.570 0.404 0.000 2.179 94 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 94 I C 2.223 178.420 176.117 0.132 0.000 1.088 94 I CA 1.155 62.688 61.300 0.390 0.000 1.357 94 I CB -0.177 37.971 38.000 0.247 0.000 1.051 94 I HN 0.257 nan 8.210 nan 0.000 0.409 95 L N 0.522 121.758 121.223 0.021 0.000 2.127 95 L HA -0.238 4.102 4.340 -0.000 0.000 0.211 95 L C 2.502 179.380 176.870 0.013 0.000 1.089 95 L CA 1.370 56.180 54.840 -0.051 0.000 0.757 95 L CB -0.474 41.587 42.059 0.005 0.000 0.899 95 L HN 0.438 nan 8.230 nan 0.000 0.434 96 Q N -0.897 118.925 119.800 0.036 0.000 2.425 96 Q HA 0.059 4.399 4.340 -0.000 0.000 0.204 96 Q C 1.503 177.537 176.000 0.058 0.000 0.933 96 Q CA 1.082 56.896 55.803 0.019 0.000 0.939 96 Q CB -0.016 28.703 28.738 -0.031 0.000 1.044 96 Q HN 0.274 nan 8.270 nan 0.000 0.513 97 A N -0.193 122.706 122.820 0.132 0.000 2.167 97 A HA 0.363 4.682 4.320 -0.000 0.000 0.208 97 A C 0.604 178.386 177.584 0.330 0.000 1.198 97 A CA -0.151 51.978 52.037 0.153 0.000 0.863 97 A CB 0.394 19.440 19.000 0.076 0.000 0.904 97 A HN 0.177 nan 8.150 nan 0.000 0.484 98 V N 0.838 120.929 119.914 0.296 0.000 3.083 98 V HA 0.395 4.515 4.120 -0.000 0.000 0.306 98 V C -0.396 175.835 176.094 0.228 0.000 1.077 98 V CA -0.068 62.410 62.300 0.295 0.000 1.073 98 V CB 1.408 33.300 31.823 0.115 0.000 1.081 98 V HN 0.640 nan 8.190 nan 0.000 0.474 99 N N 2.305 121.175 118.700 0.283 0.000 3.127 99 N HA 0.395 5.135 4.740 -0.000 0.000 0.239 99 N C -1.820 173.691 175.510 0.002 0.000 1.200 99 N CA -0.336 52.793 53.050 0.132 0.000 0.924 99 N CB 0.691 39.256 38.487 0.129 0.000 1.583 99 N HN 0.444 nan 8.380 nan 0.000 0.645 100 F N 4.898 124.672 119.950 -0.294 0.000 2.688 100 F HA 0.511 5.038 4.527 -0.000 0.000 0.308 100 F C -1.872 173.723 175.800 -0.341 0.000 1.117 100 F CA -1.421 56.308 58.000 -0.451 0.000 0.976 100 F CB 1.599 40.090 39.000 -0.847 0.000 1.291 100 F HN 0.232 nan 8.300 nan 0.000 0.439 101 P HA -0.216 nan 4.420 nan 0.000 0.216 101 P C 1.064 177.952 177.300 -0.688 0.000 1.157 101 P CA 1.916 64.414 63.100 -1.003 0.000 0.880 101 P CB -0.048 30.683 31.700 -1.616 0.000 0.791 102 F N -1.416 118.437 119.950 -0.162 0.000 2.693 102 F HA 0.236 4.763 4.527 -0.000 0.000 0.303 102 F C 0.978 176.858 175.800 0.132 0.000 1.143 102 F CA -0.305 57.715 58.000 0.033 0.000 1.389 102 F CB -0.823 38.233 39.000 0.092 0.000 1.060 102 F HN -0.154 nan 8.300 nan 0.000 0.535 103 L N -0.261 121.097 121.223 0.225 0.000 2.346 103 L HA 0.446 4.786 4.340 -0.000 0.000 0.276 103 L C -0.009 176.979 176.870 0.197 0.000 1.006 103 L CA -1.027 53.984 54.840 0.286 0.000 0.817 103 L CB 1.734 43.956 42.059 0.270 0.000 1.272 103 L HN -0.276 nan 8.230 nan 0.000 0.421 104 V N 4.194 124.270 119.914 0.271 0.000 2.901 104 V HA 0.042 4.162 4.120 -0.000 0.000 0.307 104 V C 0.504 176.676 176.094 0.130 0.000 1.084 104 V CA 0.023 62.441 62.300 0.197 0.000 1.184 104 V CB 0.638 32.616 31.823 0.259 0.000 0.941 104 V HN 0.546 nan 8.190 nan 0.000 0.493 105 K N 4.178 124.633 120.400 0.091 0.000 2.240 105 K HA 0.388 4.708 4.320 -0.000 0.000 0.271 105 K C -0.871 175.765 176.600 0.061 0.000 1.018 105 K CA -0.693 55.629 56.287 0.058 0.000 0.874 105 K CB 1.366 33.890 32.500 0.039 0.000 1.098 105 K HN 0.476 nan 8.250 nan 0.000 0.458 106 L N 3.524 124.766 121.223 0.031 0.000 2.265 106 L HA 0.200 4.540 4.340 -0.000 0.000 0.288 106 L C 0.967 177.797 176.870 -0.066 0.000 1.058 106 L CA 0.368 55.217 54.840 0.014 0.000 0.809 106 L CB 1.261 43.328 42.059 0.014 0.000 1.179 106 L HN 0.578 nan 8.230 nan 0.000 0.429 107 E N 3.455 123.577 120.200 -0.131 0.000 2.166 107 E HA 0.243 4.593 4.350 -0.000 0.000 0.192 107 E C -0.776 175.357 176.600 -0.779 0.000 0.967 107 E CA 0.917 57.048 56.400 -0.448 0.000 0.840 107 E CB 0.283 29.687 29.700 -0.494 0.000 0.795 107 E HN 0.510 nan 8.360 nan 0.000 0.470 108 F N -1.498 118.441 119.950 -0.018 0.000 2.662 108 F HA 0.570 5.096 4.527 -0.000 0.000 0.312 108 F C -0.623 175.202 175.800 0.041 0.000 1.113 108 F CA -1.074 56.963 58.000 0.061 0.000 0.951 108 F CB 1.997 41.108 39.000 0.184 0.000 1.344 108 F HN -0.303 nan 8.300 nan 0.000 0.462 109 S N 1.634 117.533 115.700 0.331 0.000 2.562 109 S HA 0.835 5.305 4.470 -0.000 0.000 0.274 109 S C -1.707 173.087 174.600 0.323 0.000 1.160 109 S CA -0.467 57.828 58.200 0.159 0.000 0.933 109 S CB 0.771 63.966 63.200 -0.008 0.000 1.100 109 S HN 0.868 nan 8.310 nan 0.000 0.468 110 F N 1.057 121.227 119.950 0.366 0.000 2.858 110 F HA 0.910 5.437 4.527 -0.000 0.000 0.319 110 F C -1.860 174.209 175.800 0.447 0.000 1.166 110 F CA -1.107 57.088 58.000 0.325 0.000 0.899 110 F CB 0.392 39.478 39.000 0.142 0.000 1.332 110 F HN 0.637 nan 8.300 nan 0.000 0.461 111 K N -0.567 120.226 120.400 0.654 0.000 2.575 111 K HA 0.698 5.018 4.320 -0.000 0.000 0.279 111 K C -2.077 174.742 176.600 0.366 0.000 0.969 111 K CA -0.553 56.025 56.287 0.485 0.000 0.868 111 K CB 1.878 34.491 32.500 0.189 0.000 1.457 111 K HN 0.817 nan 8.250 nan 0.000 0.426 112 D N -0.944 119.651 120.400 0.325 0.000 2.846 112 D HA 0.371 5.011 4.640 -0.000 0.000 0.273 112 D C 0.124 176.509 176.300 0.143 0.000 1.145 112 D CA -0.679 53.442 54.000 0.201 0.000 1.091 112 D CB 0.032 40.943 40.800 0.185 0.000 1.364 112 D HN 0.326 nan 8.370 nan 0.000 0.613 113 N N -0.492 118.272 118.700 0.107 0.000 2.137 113 N HA -0.118 4.622 4.740 -0.000 0.000 0.190 113 N C 1.392 176.943 175.510 0.068 0.000 1.017 113 N CA 1.417 54.515 53.050 0.080 0.000 0.859 113 N CB -0.250 38.275 38.487 0.062 0.000 1.002 113 N HN 0.332 nan 8.380 nan 0.000 0.428 114 S N 0.032 115.777 115.700 0.075 0.000 2.460 114 S HA 0.162 4.632 4.470 -0.000 0.000 0.226 114 S C 0.633 175.202 174.600 -0.051 0.000 1.057 114 S CA 0.030 58.247 58.200 0.028 0.000 0.948 114 S CB 0.435 63.658 63.200 0.039 0.000 0.822 114 S HN 0.325 nan 8.310 nan 0.000 0.512 115 N N 0.281 118.956 118.700 -0.042 0.000 2.701 115 N HA 0.516 5.256 4.740 -0.000 0.000 0.290 115 N C -1.418 173.882 175.510 -0.350 0.000 1.338 115 N CA -0.525 52.338 53.050 -0.312 0.000 0.799 115 N CB 1.102 39.213 38.487 -0.626 0.000 1.491 115 N HN 0.047 nan 8.380 nan 0.000 0.540 116 L N 1.221 122.049 121.223 -0.659 0.000 2.333 116 L HA 0.482 4.822 4.340 -0.000 0.000 0.280 116 L C -1.315 175.195 176.870 -0.601 0.000 1.004 116 L CA -0.757 53.643 54.840 -0.733 0.000 0.820 116 L CB 0.811 42.095 42.059 -1.292 0.000 1.247 116 L HN 0.397 nan 8.230 nan 0.000 0.416 117 Y N 3.054 123.142 120.300 -0.352 0.000 2.393 117 Y HA 0.574 5.124 4.550 -0.000 0.000 0.341 117 Y C 0.089 175.829 175.900 -0.266 0.000 0.988 117 Y CA -0.878 56.954 58.100 -0.446 0.000 1.078 117 Y CB 2.016 39.847 38.460 -1.048 0.000 1.203 117 Y HN 0.408 nan 8.280 nan 0.000 0.453 118 M N 4.058 123.649 119.600 -0.015 0.000 1.999 118 M HA 0.302 4.782 4.480 -0.000 0.000 0.299 118 M C -1.298 175.012 176.300 0.017 0.000 0.900 118 M CA -0.684 54.645 55.300 0.049 0.000 0.904 118 M CB 1.257 33.933 32.600 0.127 0.000 1.477 118 M HN 0.322 nan 8.290 nan 0.000 0.403 119 V N 4.023 123.932 119.914 -0.009 0.000 2.352 119 V HA 0.146 4.265 4.120 -0.000 0.000 0.253 119 V C 0.309 176.455 176.094 0.087 0.000 1.083 119 V CA -0.029 62.279 62.300 0.014 0.000 0.993 119 V CB 0.053 31.878 31.823 0.003 0.000 1.111 119 V HN 0.771 nan 8.190 nan 0.000 0.490 120 M N 3.281 122.973 119.600 0.155 0.000 2.291 120 M HA 0.312 4.792 4.480 -0.000 0.000 0.324 120 M C 0.383 176.871 176.300 0.313 0.000 1.148 120 M CA -0.028 55.382 55.300 0.184 0.000 1.104 120 M CB 0.862 33.560 32.600 0.162 0.000 1.483 120 M HN 0.673 nan 8.290 nan 0.000 0.467 121 E N 1.621 121.979 120.200 0.263 0.000 2.324 121 E HA -0.061 4.289 4.350 -0.000 0.000 0.271 121 E C -1.361 175.379 176.600 0.233 0.000 1.028 121 E CA -0.196 56.387 56.400 0.306 0.000 0.890 121 E CB 0.404 30.208 29.700 0.175 0.000 1.004 121 E HN 0.588 nan 8.360 nan 0.000 0.431 122 Y N 4.942 125.333 120.300 0.152 0.000 2.677 122 Y HA 0.143 4.693 4.550 -0.000 0.000 0.335 122 Y C -1.068 174.876 175.900 0.072 0.000 1.162 122 Y CA 0.052 58.215 58.100 0.106 0.000 1.483 122 Y CB 0.330 38.832 38.460 0.071 0.000 1.209 122 Y HN 0.191 nan 8.280 nan 0.000 0.528 123 V N 5.822 125.347 119.914 -0.649 0.000 2.715 123 V HA 0.792 4.912 4.120 -0.000 0.000 0.310 123 V C -0.473 175.175 176.094 -0.742 0.000 1.054 123 V CA -0.647 61.346 62.300 -0.511 0.000 0.928 123 V CB 1.667 33.379 31.823 -0.185 0.000 1.007 123 V HN 0.902 nan 8.190 nan 0.000 0.437 124 A N 2.724 125.290 122.820 -0.424 0.000 2.310 124 A HA 0.960 5.280 4.320 -0.000 0.000 0.304 124 A C 0.039 177.594 177.584 -0.049 0.000 1.231 124 A CA 0.208 52.116 52.037 -0.215 0.000 0.799 124 A CB 0.958 19.936 19.000 -0.036 0.000 1.162 124 A HN 1.531 nan 8.150 nan 0.000 0.486 125 G N 0.394 109.191 108.800 -0.004 0.000 2.328 125 G HA2 0.608 4.568 3.960 -0.000 0.000 0.295 125 G HA3 0.608 4.568 3.960 -0.000 0.000 0.295 125 G C -0.245 174.710 174.900 0.092 0.000 1.413 125 G CA 0.150 45.289 45.100 0.066 0.000 0.817 125 G HN 1.270 nan 8.290 nan 0.000 0.546 126 G N -1.290 107.607 108.800 0.162 0.000 2.613 126 G HA2 0.612 4.572 3.960 -0.000 0.000 0.303 126 G HA3 0.612 4.572 3.960 -0.000 0.000 0.303 126 G C -0.214 174.786 174.900 0.167 0.000 1.312 126 G CA -0.109 45.083 45.100 0.154 0.000 1.036 126 G HN 0.732 nan 8.290 nan 0.000 0.513 127 E N -0.876 119.413 120.200 0.149 0.000 2.345 127 E HA 0.155 4.505 4.350 -0.000 0.000 0.259 127 E C 0.590 177.322 176.600 0.220 0.000 1.117 127 E CA -0.735 55.760 56.400 0.158 0.000 0.913 127 E CB 0.845 30.640 29.700 0.158 0.000 1.057 127 E HN 0.323 nan 8.360 nan 0.000 0.432 128 M N 3.126 122.843 119.600 0.196 0.000 2.502 128 M HA 0.033 4.513 4.480 -0.000 0.000 0.243 128 M C 0.811 177.288 176.300 0.296 0.000 1.130 128 M CA 0.266 55.694 55.300 0.214 0.000 1.055 128 M CB -0.051 32.591 32.600 0.070 0.000 1.457 128 M HN 0.631 nan 8.290 nan 0.000 0.488 129 F N -0.095 119.923 119.950 0.113 0.000 2.619 129 F HA 0.126 4.653 4.527 -0.000 0.000 0.293 129 F C 1.944 177.793 175.800 0.081 0.000 1.119 129 F CA 0.821 58.879 58.000 0.096 0.000 1.445 129 F CB -0.016 39.027 39.000 0.071 0.000 1.119 129 F HN -0.008 nan 8.300 nan 0.000 0.573 130 S N -0.922 114.786 115.700 0.013 0.000 2.388 130 S HA -0.103 4.367 4.470 -0.000 0.000 0.223 130 S C 1.881 176.413 174.600 -0.113 0.000 1.034 130 S CA 0.667 58.791 58.200 -0.128 0.000 0.963 130 S CB -0.474 62.684 63.200 -0.069 0.000 0.827 130 S HN 0.444 nan 8.310 nan 0.000 0.481 131 H N 0.604 119.712 119.070 0.064 0.000 2.423 131 H HA 0.066 4.622 4.556 -0.000 0.000 0.297 131 H C 2.084 177.461 175.328 0.081 0.000 1.075 131 H CA 0.947 57.078 56.048 0.138 0.000 1.342 131 H CB -0.329 29.641 29.762 0.346 0.000 1.395 131 H HN 0.207 nan 8.280 nan 0.000 0.530 132 L N 1.235 122.533 121.223 0.125 0.000 2.056 132 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 132 L C 2.841 179.581 176.870 -0.217 0.000 1.078 132 L CA 2.162 56.893 54.840 -0.182 0.000 0.749 132 L CB -0.789 41.207 42.059 -0.105 0.000 0.901 132 L HN 0.132 nan 8.230 nan 0.000 0.433 133 R N -0.112 120.242 120.500 -0.242 0.000 2.096 133 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 133 R C 2.405 178.609 176.300 -0.159 0.000 1.127 133 R CA 1.773 57.722 56.100 -0.251 0.000 0.968 133 R CB -1.206 28.874 30.300 -0.366 0.000 0.861 133 R HN 0.545 nan 8.270 nan 0.000 0.440 134 R N -0.454 119.972 120.500 -0.124 0.000 2.078 134 R HA -0.022 4.318 4.340 -0.000 0.000 0.224 134 R C 2.776 179.043 176.300 -0.054 0.000 1.149 134 R CA 1.994 58.044 56.100 -0.083 0.000 0.916 134 R CB -0.786 29.467 30.300 -0.079 0.000 0.821 134 R HN 0.392 nan 8.270 nan 0.000 0.434 135 I N -0.186 120.379 120.570 -0.009 0.000 2.423 135 I HA -0.076 4.094 4.170 -0.000 0.000 0.254 135 I C 1.974 178.047 176.117 -0.073 0.000 1.151 135 I CA 2.272 63.572 61.300 -0.000 0.000 1.421 135 I CB -1.685 36.393 38.000 0.131 0.000 1.079 135 I HN 0.688 nan 8.210 nan 0.000 0.431 136 G N -0.139 108.578 108.800 -0.139 0.000 3.909 136 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 136 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 136 G C 0.618 175.402 174.900 -0.192 0.000 1.404 136 G CA 0.762 45.782 45.100 -0.133 0.000 0.905 136 G HN 1.404 nan 8.290 nan 0.000 0.589 137 R N -0.447 119.940 120.500 -0.189 0.000 2.626 137 R HA 0.639 4.978 4.340 -0.000 0.000 0.274 137 R C -1.327 174.931 176.300 -0.070 0.000 1.031 137 R CA -0.829 55.161 56.100 -0.182 0.000 0.898 137 R CB 0.822 31.091 30.300 -0.052 0.000 1.222 137 R HN 0.137 nan 8.270 nan 0.000 0.455 138 F N 1.428 121.466 119.950 0.146 0.000 2.399 138 F HA 0.374 4.901 4.527 -0.000 0.000 0.328 138 F C 0.903 176.774 175.800 0.117 0.000 1.084 138 F CA -0.611 57.505 58.000 0.195 0.000 1.053 138 F CB 1.766 40.937 39.000 0.285 0.000 1.209 138 F HN 0.606 nan 8.300 nan 0.000 0.502 139 S N 0.785 116.649 115.700 0.274 0.000 2.593 139 S HA 0.139 4.609 4.470 -0.000 0.000 0.269 139 S C 0.891 175.528 174.600 0.062 0.000 1.334 139 S CA -0.572 57.646 58.200 0.030 0.000 1.015 139 S CB 0.738 63.786 63.200 -0.253 0.000 0.912 139 S HN 0.690 nan 8.310 nan 0.000 0.541 140 E N 1.301 121.514 120.200 0.022 0.000 2.085 140 E HA -0.113 4.236 4.350 -0.000 0.000 0.194 140 E C -0.788 175.762 176.600 -0.084 0.000 0.994 140 E CA 1.421 57.868 56.400 0.079 0.000 0.801 140 E CB -1.464 28.290 29.700 0.090 0.000 0.743 140 E HN 0.598 nan 8.360 nan 0.000 0.453 141 P HA -0.131 nan 4.420 nan 0.000 0.218 141 P C 0.903 178.117 177.300 -0.144 0.000 1.149 141 P CA 1.285 64.220 63.100 -0.275 0.000 0.817 141 P CB -0.021 31.509 31.700 -0.284 0.000 0.785 142 H N -1.158 117.814 119.070 -0.164 0.000 2.343 142 H HA 0.049 4.605 4.556 -0.000 0.000 0.303 142 H C 2.024 177.226 175.328 -0.211 0.000 1.068 142 H CA 0.690 56.590 56.048 -0.247 0.000 1.359 142 H CB -0.224 29.437 29.762 -0.168 0.000 1.402 142 H HN 0.033 nan 8.280 nan 0.000 0.515 143 A N 1.419 124.354 122.820 0.191 0.000 1.908 143 A HA -0.231 4.088 4.320 -0.000 0.000 0.218 143 A C 2.244 179.997 177.584 0.282 0.000 1.181 143 A CA 1.685 53.919 52.037 0.328 0.000 0.627 143 A CB -0.598 18.638 19.000 0.392 0.000 0.818 143 A HN 0.334 nan 8.150 nan 0.000 0.445 144 R N -1.580 118.996 120.500 0.127 0.000 2.083 144 R HA -0.198 4.142 4.340 -0.000 0.000 0.237 144 R C 1.968 178.241 176.300 -0.045 0.000 1.137 144 R CA 1.989 58.004 56.100 -0.141 0.000 0.951 144 R CB -0.542 29.234 30.300 -0.873 0.000 0.851 144 R HN 0.489 nan 8.270 nan 0.000 0.434 145 F N 0.554 120.310 119.950 -0.325 0.000 2.120 145 F HA -0.281 4.246 4.527 -0.000 0.000 0.300 145 F C 1.343 176.899 175.800 -0.405 0.000 1.095 145 F CA 1.601 59.324 58.000 -0.461 0.000 1.249 145 F CB -0.371 38.198 39.000 -0.719 0.000 0.995 145 F HN 0.056 nan 8.300 nan 0.000 0.480 146 Y N 0.041 120.201 120.300 -0.234 0.000 2.176 146 Y HA 0.118 4.668 4.550 -0.000 0.000 0.291 146 Y C 2.676 178.479 175.900 -0.163 0.000 1.122 146 Y CA 0.733 58.642 58.100 -0.318 0.000 1.128 146 Y CB -1.623 36.756 38.460 -0.136 0.000 1.005 146 Y HN 0.088 nan 8.280 nan 0.000 0.509 147 A N 0.503 123.469 122.820 0.243 0.000 1.958 147 A HA -0.243 4.077 4.320 -0.000 0.000 0.221 147 A C 2.473 180.258 177.584 0.335 0.000 1.178 147 A CA 2.305 54.549 52.037 0.346 0.000 0.642 147 A CB -1.308 18.026 19.000 0.557 0.000 0.816 147 A HN 0.430 nan 8.150 nan 0.000 0.453 148 A N -0.806 122.180 122.820 0.276 0.000 1.908 148 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 148 A C 2.116 179.742 177.584 0.071 0.000 1.181 148 A CA 1.793 53.928 52.037 0.164 0.000 0.627 148 A CB -0.597 18.258 19.000 -0.241 0.000 0.818 148 A HN 0.679 nan 8.150 nan 0.000 0.445 149 Q N -0.710 118.915 119.800 -0.292 0.000 2.119 149 Q HA -0.090 4.250 4.340 -0.000 0.000 0.201 149 Q C 1.982 177.796 176.000 -0.310 0.000 0.972 149 Q CA 1.176 56.586 55.803 -0.655 0.000 0.847 149 Q CB -0.238 27.772 28.738 -1.213 0.000 0.903 149 Q HN 0.595 nan 8.270 nan 0.000 0.433 150 I N 0.192 120.644 120.570 -0.196 0.000 2.179 150 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 150 I C 2.308 178.302 176.117 -0.204 0.000 1.088 150 I CA 1.076 62.216 61.300 -0.268 0.000 1.357 150 I CB -1.133 36.736 38.000 -0.219 0.000 1.051 150 I HN 0.068 nan 8.210 nan 0.000 0.409 151 V N 1.273 121.245 119.914 0.096 0.000 2.252 151 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 151 V C 2.668 178.901 176.094 0.232 0.000 1.056 151 V CA 1.750 64.210 62.300 0.266 0.000 1.022 151 V CB -0.694 31.221 31.823 0.154 0.000 0.641 151 V HN 0.334 nan 8.190 nan 0.000 0.445 152 L N -0.528 120.851 121.223 0.260 0.000 2.042 152 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 152 L C 2.656 179.712 176.870 0.310 0.000 1.076 152 L CA 2.063 57.124 54.840 0.368 0.000 0.749 152 L CB -1.038 41.428 42.059 0.677 0.000 0.893 152 L HN 0.368 nan 8.230 nan 0.000 0.432 153 T N -0.296 114.442 114.554 0.307 0.000 2.684 153 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 153 T C 1.611 176.306 174.700 -0.007 0.000 1.036 153 T CA 1.415 63.601 62.100 0.144 0.000 1.148 153 T CB -0.230 68.696 68.868 0.097 0.000 0.863 153 T HN 0.087 nan 8.240 nan 0.000 0.436 154 F N 1.390 121.256 119.950 -0.140 0.000 2.259 154 F HA 0.099 4.626 4.527 -0.000 0.000 0.298 154 F C 2.403 177.908 175.800 -0.492 0.000 1.088 154 F CA 0.104 57.770 58.000 -0.556 0.000 1.358 154 F CB -0.806 37.584 39.000 -1.018 0.000 1.040 154 F HN 0.291 nan 8.300 nan 0.000 0.505 155 E N -0.588 119.675 120.200 0.105 0.000 2.077 155 E HA -0.284 4.066 4.350 -0.000 0.000 0.193 155 E C 2.242 178.847 176.600 0.009 0.000 0.989 155 E CA 1.282 57.761 56.400 0.131 0.000 0.800 155 E CB -0.414 29.367 29.700 0.135 0.000 0.746 155 E HN 0.425 nan 8.360 nan 0.000 0.452 156 Y N 0.906 121.052 120.300 -0.257 0.000 2.070 156 Y HA -0.225 4.325 4.550 -0.000 0.000 0.279 156 Y C 2.043 177.753 175.900 -0.316 0.000 1.134 156 Y CA 1.467 59.309 58.100 -0.430 0.000 1.113 156 Y CB -0.725 37.085 38.460 -1.084 0.000 0.981 156 Y HN 0.066 nan 8.280 nan 0.000 0.487 157 L N 0.478 121.465 121.223 -0.393 0.000 2.089 157 L HA -0.284 4.055 4.340 -0.000 0.000 0.213 157 L C 2.414 179.146 176.870 -0.231 0.000 1.079 157 L CA 2.001 56.617 54.840 -0.373 0.000 0.758 157 L CB -1.360 40.687 42.059 -0.021 0.000 0.891 157 L HN 0.396 nan 8.230 nan 0.000 0.433 158 H N -1.509 117.419 119.070 -0.237 0.000 2.395 158 H HA 0.007 4.563 4.556 -0.000 0.000 0.299 158 H C 2.414 177.604 175.328 -0.230 0.000 1.070 158 H CA 1.137 57.066 56.048 -0.198 0.000 1.356 158 H CB -0.525 29.192 29.762 -0.075 0.000 1.401 158 H HN 0.445 nan 8.280 nan 0.000 0.524 159 S N -0.075 115.545 115.700 -0.134 0.000 2.507 159 S HA -0.066 4.404 4.470 -0.000 0.000 0.235 159 S C 1.600 176.006 174.600 -0.323 0.000 0.988 159 S CA 0.623 58.709 58.200 -0.191 0.000 0.944 159 S CB -0.234 62.855 63.200 -0.185 0.000 0.762 159 S HN 0.110 nan 8.310 nan 0.000 0.526 160 L N 1.410 122.339 121.223 -0.490 0.000 2.640 160 L HA 0.340 4.680 4.340 -0.000 0.000 0.230 160 L C 0.114 176.681 176.870 -0.504 0.000 1.123 160 L CA 0.439 54.861 54.840 -0.697 0.000 0.900 160 L CB -0.498 40.798 42.059 -1.271 0.000 1.146 160 L HN 0.194 nan 8.230 nan 0.000 0.484 161 D N -0.561 119.648 120.400 -0.319 0.000 3.068 161 D HA -0.207 4.433 4.640 -0.000 0.000 0.218 161 D C 0.135 176.297 176.300 -0.231 0.000 1.145 161 D CA 0.564 54.427 54.000 -0.228 0.000 0.896 161 D CB -1.306 39.394 40.800 -0.167 0.000 1.105 161 D HN 0.230 nan 8.370 nan 0.000 0.423 162 L N 0.691 121.759 121.223 -0.258 0.000 2.322 162 L HA 0.545 4.885 4.340 -0.000 0.000 0.279 162 L C 0.658 177.496 176.870 -0.054 0.000 1.036 162 L CA -0.646 54.090 54.840 -0.172 0.000 0.807 162 L CB 1.556 43.478 42.059 -0.228 0.000 1.226 162 L HN -0.101 nan 8.230 nan 0.000 0.433 163 I N 2.727 123.289 120.570 -0.013 0.000 2.389 163 I HA 0.146 4.316 4.170 -0.000 0.000 0.288 163 I C -1.039 175.144 176.117 0.111 0.000 0.999 163 I CA -0.605 60.696 61.300 0.001 0.000 1.129 163 I CB 1.608 39.585 38.000 -0.038 0.000 1.288 163 I HN 0.455 nan 8.210 nan 0.000 0.444 164 Y N 6.566 126.862 120.300 -0.005 0.000 2.636 164 Y HA 0.257 4.806 4.550 -0.000 0.000 0.341 164 Y C 0.808 176.733 175.900 0.042 0.000 1.169 164 Y CA -0.590 57.560 58.100 0.083 0.000 1.498 164 Y CB 0.089 38.656 38.460 0.179 0.000 1.362 164 Y HN 0.417 nan 8.280 nan 0.000 0.494 165 R N 1.912 122.359 120.500 -0.088 0.000 2.535 165 R HA 0.046 4.385 4.340 -0.000 0.000 0.233 165 R C -0.187 176.064 176.300 -0.081 0.000 1.202 165 R CA 0.353 56.413 56.100 -0.066 0.000 1.205 165 R CB -0.244 30.027 30.300 -0.048 0.000 1.153 165 R HN 0.431 nan 8.270 nan 0.000 0.512 166 D N -0.567 119.669 120.400 -0.274 0.000 2.865 166 D HA 0.075 4.715 4.640 -0.000 0.000 0.347 166 D C -1.115 175.180 176.300 -0.009 0.000 1.498 166 D CA -0.435 53.444 54.000 -0.201 0.000 0.787 166 D CB 0.264 40.878 40.800 -0.310 0.000 1.190 166 D HN -0.030 nan 8.370 nan 0.000 0.445 167 L N 2.147 123.519 121.223 0.249 0.000 2.416 167 L HA 0.391 4.730 4.340 -0.000 0.000 0.272 167 L C -0.215 176.497 176.870 -0.263 0.000 1.161 167 L CA 0.692 55.709 54.840 0.295 0.000 0.845 167 L CB -0.016 42.339 42.059 0.493 0.000 1.119 167 L HN 0.244 nan 8.230 nan 0.000 0.464 168 K N 2.517 122.750 120.400 -0.278 0.000 2.801 168 K HA 0.232 4.552 4.320 -0.000 0.000 0.287 168 K C -2.904 173.602 176.600 -0.156 0.000 1.084 168 K CA -1.091 54.861 56.287 -0.559 0.000 0.901 168 K CB 0.169 32.289 32.500 -0.633 0.000 1.405 168 K HN 0.132 nan 8.250 nan 0.000 0.378 169 P HA -0.255 nan 4.420 nan 0.000 0.218 169 P C 0.431 177.782 177.300 0.084 0.000 1.154 169 P CA 1.846 65.025 63.100 0.131 0.000 0.872 169 P CB 0.144 32.066 31.700 0.370 0.000 0.790 170 E N -1.094 119.066 120.200 -0.066 0.000 2.118 170 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 170 E C 1.554 178.142 176.600 -0.021 0.000 0.992 170 E CA 1.063 57.433 56.400 -0.050 0.000 0.804 170 E CB -0.830 28.757 29.700 -0.188 0.000 0.741 170 E HN 0.281 nan 8.360 nan 0.000 0.458 171 N N -0.115 118.558 118.700 -0.044 0.000 2.467 171 N HA 0.035 4.775 4.740 -0.000 0.000 0.184 171 N C -0.302 175.205 175.510 -0.006 0.000 1.106 171 N CA 0.399 53.434 53.050 -0.025 0.000 0.892 171 N CB 0.248 38.738 38.487 0.004 0.000 0.969 171 N HN 0.155 nan 8.380 nan 0.000 0.454 172 L N 1.090 122.319 121.223 0.009 0.000 2.317 172 L HA 0.512 4.852 4.340 -0.000 0.000 0.281 172 L C -0.595 176.288 176.870 0.022 0.000 1.024 172 L CA -1.183 53.658 54.840 0.001 0.000 0.810 172 L CB 1.476 43.524 42.059 -0.018 0.000 1.240 172 L HN -0.088 nan 8.230 nan 0.000 0.427 173 L N 1.737 122.971 121.223 0.018 0.000 2.431 173 L HA 0.656 4.996 4.340 -0.000 0.000 0.266 173 L C -0.853 176.026 176.870 0.015 0.000 0.978 173 L CA -0.611 54.250 54.840 0.036 0.000 0.822 173 L CB 1.467 43.556 42.059 0.051 0.000 1.310 173 L HN 0.215 nan 8.230 nan 0.000 0.409 174 I N 2.566 123.142 120.570 0.010 0.000 2.395 174 I HA 0.314 4.484 4.170 -0.000 0.000 0.289 174 I C 0.105 176.231 176.117 0.016 0.000 1.023 174 I CA 0.020 61.303 61.300 -0.029 0.000 1.350 174 I CB 0.609 38.533 38.000 -0.126 0.000 1.409 174 I HN 0.935 nan 8.210 nan 0.000 0.507 175 D N 5.341 125.762 120.400 0.035 0.000 2.511 175 D HA 0.083 4.723 4.640 -0.000 0.000 0.276 175 D C 0.634 176.952 176.300 0.030 0.000 1.220 175 D CA -0.451 53.569 54.000 0.033 0.000 1.077 175 D CB 0.551 41.380 40.800 0.047 0.000 1.126 175 D HN 0.274 nan 8.370 nan 0.000 0.583 176 Q N -1.196 118.621 119.800 0.027 0.000 2.437 176 Q HA -0.149 4.191 4.340 -0.000 0.000 0.210 176 Q C 1.243 177.269 176.000 0.044 0.000 0.972 176 Q CA 0.969 56.794 55.803 0.036 0.000 0.903 176 Q CB -0.073 28.686 28.738 0.036 0.000 0.967 176 Q HN 0.698 nan 8.270 nan 0.000 0.486 177 Q N -1.398 118.446 119.800 0.073 0.000 2.319 177 Q HA 0.144 4.484 4.340 -0.000 0.000 0.209 177 Q C 0.415 176.512 176.000 0.161 0.000 0.884 177 Q CA 0.565 56.440 55.803 0.120 0.000 0.938 177 Q CB 0.653 29.471 28.738 0.133 0.000 1.098 177 Q HN 0.380 nan 8.270 nan 0.000 0.517 178 G N 0.247 109.083 108.800 0.061 0.000 2.141 178 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.231 178 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.231 178 G C -0.587 174.316 174.900 0.005 0.000 0.984 178 G CA 0.105 45.130 45.100 -0.124 0.000 0.660 178 G HN 0.299 nan 8.290 nan 0.000 0.525 179 Y N -0.144 120.207 120.300 0.086 0.000 2.453 179 Y HA 0.699 5.249 4.550 -0.000 0.000 0.326 179 Y C 1.389 177.331 175.900 0.070 0.000 1.186 179 Y CA -1.056 57.123 58.100 0.132 0.000 1.200 179 Y CB 0.844 39.398 38.460 0.156 0.000 1.247 179 Y HN 0.138 nan 8.280 nan 0.000 0.482 180 I N 1.555 122.207 120.570 0.136 0.000 2.720 180 I HA 0.157 4.327 4.170 -0.000 0.000 0.287 180 I C -0.342 175.887 176.117 0.187 0.000 1.090 180 I CA -0.041 61.295 61.300 0.060 0.000 1.384 180 I CB 0.836 38.788 38.000 -0.080 0.000 1.420 180 I HN 0.496 nan 8.210 nan 0.000 0.575 181 Q N 3.738 123.610 119.800 0.120 0.000 2.406 181 Q HA 0.308 4.648 4.340 -0.000 0.000 0.244 181 Q C -1.618 174.447 176.000 0.109 0.000 0.884 181 Q CA -0.430 55.464 55.803 0.152 0.000 0.813 181 Q CB 1.913 30.724 28.738 0.121 0.000 1.368 181 Q HN 0.457 nan 8.270 nan 0.000 0.439 182 V N 2.660 122.648 119.914 0.123 0.000 2.521 182 V HA 0.243 4.363 4.120 -0.000 0.000 0.286 182 V C 0.336 176.481 176.094 0.085 0.000 1.034 182 V CA 0.369 62.687 62.300 0.030 0.000 1.045 182 V CB 1.231 33.001 31.823 -0.088 0.000 0.974 182 V HN 0.757 nan 8.190 nan 0.000 0.480 183 T N 4.350 118.893 114.554 -0.018 0.000 3.068 183 T HA 0.436 4.786 4.350 -0.000 0.000 0.364 183 T C -1.075 173.558 174.700 -0.112 0.000 1.161 183 T CA -0.315 61.802 62.100 0.029 0.000 1.155 183 T CB -0.411 68.502 68.868 0.075 0.000 1.060 183 T HN 0.894 nan 8.240 nan 0.000 0.513 184 D N 3.320 123.509 120.400 -0.353 0.000 2.565 184 D HA 0.004 4.644 4.640 -0.000 0.000 0.116 184 D C -1.051 174.904 176.300 -0.575 0.000 0.855 184 D CA -0.196 53.629 54.000 -0.292 0.000 1.433 184 D CB -0.045 40.620 40.800 -0.224 0.000 3.950 184 D HN 0.501 nan 8.370 nan 0.000 0.788 185 F N 0.337 120.365 119.950 0.129 0.000 2.880 185 F HA 0.267 4.794 4.527 -0.000 0.000 0.328 185 F C 1.994 177.858 175.800 0.107 0.000 1.146 185 F CA -0.061 58.037 58.000 0.164 0.000 1.135 185 F CB 0.972 40.124 39.000 0.253 0.000 1.151 185 F HN 0.428 nan 8.300 nan 0.000 0.523 186 G N 0.429 109.307 108.800 0.129 0.000 2.442 186 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.219 186 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.219 186 G C 1.392 176.453 174.900 0.269 0.000 1.141 186 G CA 1.080 46.264 45.100 0.141 0.000 0.763 186 G HN 0.228 nan 8.290 nan 0.000 0.554 187 F N 1.471 121.461 119.950 0.066 0.000 2.619 187 F HA 0.507 5.034 4.527 -0.000 0.000 0.293 187 F C 2.013 177.820 175.800 0.011 0.000 1.119 187 F CA -0.865 57.148 58.000 0.022 0.000 1.445 187 F CB -0.737 38.227 39.000 -0.059 0.000 1.119 187 F HN 0.157 nan 8.300 nan 0.000 0.573 188 A N 1.293 124.245 122.820 0.220 0.000 2.547 188 A HA 0.217 4.537 4.320 -0.000 0.000 0.233 188 A C 0.486 178.191 177.584 0.202 0.000 1.067 188 A CA 0.281 52.444 52.037 0.209 0.000 0.763 188 A CB -0.030 19.195 19.000 0.375 0.000 1.007 188 A HN 0.303 nan 8.150 nan 0.000 0.506 189 K N 0.604 121.086 120.400 0.138 0.000 2.525 189 K HA 0.440 4.759 4.320 -0.000 0.000 0.254 189 K C -0.830 175.797 176.600 0.045 0.000 0.934 189 K CA -0.734 55.623 56.287 0.116 0.000 0.802 189 K CB 1.531 34.080 32.500 0.081 0.000 1.295 189 K HN 0.729 nan 8.250 nan 0.000 0.433 190 R N 2.854 123.393 120.500 0.065 0.000 2.216 190 R HA 0.405 4.745 4.340 -0.000 0.000 0.332 190 R C -1.367 174.943 176.300 0.017 0.000 1.056 190 R CA -0.286 55.799 56.100 -0.025 0.000 0.901 190 R CB 0.910 31.196 30.300 -0.023 0.000 1.039 190 R HN 0.353 nan 8.270 nan 0.000 0.456 191 V N 3.494 123.382 119.914 -0.043 0.000 2.924 191 V HA 0.457 4.577 4.120 -0.000 0.000 0.300 191 V C -1.729 174.319 176.094 -0.075 0.000 1.227 191 V CA -0.867 61.409 62.300 -0.041 0.000 0.954 191 V CB 2.193 33.981 31.823 -0.058 0.000 1.055 191 V HN 0.820 nan 8.190 nan 0.000 0.429 192 K N 4.644 125.013 120.400 -0.051 0.000 2.244 192 K HA 0.824 5.144 4.320 -0.000 0.000 0.260 192 K C 0.371 176.935 176.600 -0.060 0.000 0.951 192 K CA 0.198 56.448 56.287 -0.061 0.000 0.826 192 K CB 1.658 34.136 32.500 -0.036 0.000 1.108 192 K HN 1.641 nan 8.250 nan 0.000 0.433 193 G N 1.961 110.710 108.800 -0.084 0.000 2.475 193 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.223 193 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.223 193 G C -1.049 173.753 174.900 -0.164 0.000 1.201 193 G CA -0.585 44.462 45.100 -0.089 0.000 0.962 193 G HN 0.620 nan 8.290 nan 0.000 0.586 194 R N -0.032 120.339 120.500 -0.216 0.000 2.902 194 R HA 0.870 5.210 4.340 -0.000 0.000 0.258 194 R C -0.543 175.469 176.300 -0.479 0.000 1.071 194 R CA 0.037 55.862 56.100 -0.457 0.000 1.024 194 R CB 1.057 30.948 30.300 -0.683 0.000 1.184 194 R HN 1.337 nan 8.270 nan 0.000 0.492 195 T N -1.005 113.080 114.554 -0.783 0.000 2.883 195 T HA 0.609 4.959 4.350 -0.000 0.000 0.296 195 T C -1.146 173.077 174.700 -0.795 0.000 1.117 195 T CA -0.637 61.184 62.100 -0.464 0.000 1.006 195 T CB 1.169 69.820 68.868 -0.362 0.000 1.191 195 T HN 0.491 nan 8.240 nan 0.000 0.508 199 C N 2.013 121.175 119.300 -0.230 0.000 3.285 199 C HA 1.040 5.500 4.460 -0.000 0.000 0.325 199 C C 0.215 175.054 174.990 -0.252 0.000 1.304 199 C CA -0.001 58.772 59.018 -0.409 0.000 1.319 199 C CB 0.916 28.046 27.740 -1.016 0.000 1.640 199 C HN 2.062 nan 8.230 nan 0.000 0.477 200 G N 1.053 109.813 108.800 -0.067 0.000 2.570 200 G HA2 0.372 4.332 3.960 -0.000 0.000 0.686 200 G HA3 0.372 4.332 3.960 -0.000 0.000 0.686 200 G C -0.703 174.272 174.900 0.125 0.000 1.257 200 G CA -0.309 44.860 45.100 0.114 0.000 0.846 200 G HN 1.465 nan 8.290 nan 0.000 0.627 201 T N 3.163 117.797 114.554 0.133 0.000 2.916 201 T HA 0.391 4.741 4.350 -0.000 0.000 0.303 201 T C -0.736 174.096 174.700 0.221 0.000 1.025 201 T CA 0.157 62.349 62.100 0.153 0.000 1.142 201 T CB 1.298 70.242 68.868 0.126 0.000 0.947 201 T HN 0.361 nan 8.240 nan 0.000 0.544 202 P HA -0.204 nan 4.420 nan 0.000 0.216 202 P C 1.601 179.042 177.300 0.234 0.000 1.167 202 P CA 1.075 64.293 63.100 0.198 0.000 0.914 202 P CB 0.097 31.826 31.700 0.048 0.000 0.793 203 E N -1.753 118.612 120.200 0.275 0.000 2.455 203 E HA -0.196 4.154 4.350 -0.000 0.000 0.202 203 E C 1.057 177.794 176.600 0.228 0.000 1.045 203 E CA 1.334 57.906 56.400 0.286 0.000 0.872 203 E CB -0.918 28.976 29.700 0.323 0.000 0.792 203 E HN 0.470 nan 8.360 nan 0.000 0.542 204 Y N 0.401 120.846 120.300 0.241 0.000 2.430 204 Y HA 0.270 4.819 4.550 -0.000 0.000 0.248 204 Y C 1.080 177.126 175.900 0.243 0.000 1.108 204 Y CA -0.396 57.874 58.100 0.283 0.000 1.264 204 Y CB 0.559 39.153 38.460 0.224 0.000 1.172 204 Y HN -0.131 nan 8.280 nan 0.000 0.520 205 L N 1.283 122.635 121.223 0.214 0.000 2.513 205 L HA 0.180 4.520 4.340 -0.000 0.000 0.272 205 L C 0.713 177.377 176.870 -0.343 0.000 1.187 205 L CA -0.420 54.387 54.840 -0.055 0.000 0.895 205 L CB 0.169 42.177 42.059 -0.085 0.000 1.147 205 L HN 0.087 nan 8.230 nan 0.000 0.483 206 A N 5.777 128.204 122.820 -0.655 0.000 2.351 206 A HA 0.363 4.683 4.320 -0.000 0.000 0.257 206 A C -1.477 175.498 177.584 -1.014 0.000 1.087 206 A CA -1.247 49.953 52.037 -1.396 0.000 0.798 206 A CB 0.256 18.681 19.000 -0.959 0.000 1.033 206 A HN 0.586 nan 8.150 nan 0.000 0.488 207 P HA -0.292 nan 4.420 nan 0.000 0.216 207 P C 1.400 178.422 177.300 -0.463 0.000 1.167 207 P CA 2.060 64.758 63.100 -0.670 0.000 0.914 207 P CB -0.011 31.338 31.700 -0.586 0.000 0.793 208 E N -0.002 119.951 120.200 -0.412 0.000 2.130 208 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 208 E C 2.019 178.456 176.600 -0.272 0.000 0.998 208 E CA 1.471 57.706 56.400 -0.275 0.000 0.806 208 E CB -1.400 28.181 29.700 -0.198 0.000 0.738 208 E HN 0.305 nan 8.360 nan 0.000 0.459 209 I N 1.358 121.664 120.570 -0.441 0.000 2.163 209 I HA -0.241 3.929 4.170 -0.000 0.000 0.240 209 I C 2.909 178.829 176.117 -0.329 0.000 1.081 209 I CA 1.410 62.428 61.300 -0.471 0.000 1.353 209 I CB -0.527 37.035 38.000 -0.729 0.000 1.054 209 I HN 0.139 nan 8.210 nan 0.000 0.407 210 I N -0.009 120.313 120.570 -0.413 0.000 2.394 210 I HA -0.208 3.962 4.170 -0.000 0.000 0.251 210 I C 1.968 177.893 176.117 -0.319 0.000 1.136 210 I CA 1.711 62.729 61.300 -0.470 0.000 1.425 210 I CB -0.512 37.079 38.000 -0.682 0.000 1.079 210 I HN 0.037 nan 8.210 nan 0.000 0.425 211 L N 1.521 122.591 121.223 -0.255 0.000 2.633 211 L HA 0.058 4.398 4.340 -0.000 0.000 0.235 211 L C 1.430 178.241 176.870 -0.098 0.000 1.163 211 L CA 0.831 55.572 54.840 -0.165 0.000 0.859 211 L CB -1.334 40.634 42.059 -0.151 0.000 0.973 211 L HN 0.491 nan 8.230 nan 0.000 0.451 212 S N -0.841 114.807 115.700 -0.086 0.000 3.420 212 S HA -0.252 4.218 4.470 -0.000 0.000 0.367 212 S C 1.281 175.936 174.600 0.092 0.000 1.063 212 S CA 0.959 59.169 58.200 0.017 0.000 1.073 212 S CB -0.947 62.268 63.200 0.025 0.000 0.905 212 S HN 0.363 nan 8.310 nan 0.000 0.485 213 K N 0.911 121.315 120.400 0.007 0.000 2.440 213 K HA 0.473 4.793 4.320 -0.000 0.000 0.206 213 K C 0.861 177.357 176.600 -0.173 0.000 1.025 213 K CA 0.750 57.068 56.287 0.051 0.000 1.135 213 K CB 0.689 33.195 32.500 0.010 0.000 0.856 213 K HN 0.687 nan 8.250 nan 0.000 0.502 214 G N 0.536 108.970 108.800 -0.611 0.000 2.662 214 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.686 214 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.686 214 G C -1.390 173.125 174.900 -0.642 0.000 1.271 214 G CA -0.533 43.695 45.100 -1.454 0.000 0.816 214 G HN 0.242 nan 8.290 nan 0.000 0.608 215 Y N -1.707 118.179 120.300 -0.690 0.000 2.687 215 Y HA 0.706 5.256 4.550 -0.000 0.000 0.338 215 Y C -0.440 175.248 175.900 -0.354 0.000 1.189 215 Y CA -0.777 57.073 58.100 -0.417 0.000 1.097 215 Y CB 0.296 38.553 38.460 -0.338 0.000 1.342 215 Y HN 1.230 nan 8.280 nan 0.000 0.461 216 N N 0.447 119.105 118.700 -0.071 0.000 3.100 216 N HA 0.334 5.074 4.740 -0.000 0.000 0.344 216 N C 0.289 175.765 175.510 -0.057 0.000 1.413 216 N CA -0.772 52.201 53.050 -0.128 0.000 0.752 216 N CB 1.698 40.097 38.487 -0.146 0.000 1.519 216 N HN 0.782 nan 8.380 nan 0.000 0.620 217 K N -0.879 119.406 120.400 -0.192 0.000 2.173 217 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 217 K C 1.893 178.337 176.600 -0.259 0.000 1.046 217 K CA 1.813 57.874 56.287 -0.378 0.000 0.929 217 K CB -0.653 31.422 32.500 -0.710 0.000 0.720 217 K HN 0.507 nan 8.250 nan 0.000 0.453 218 A N 1.943 124.737 122.820 -0.043 0.000 2.054 218 A HA -0.187 4.133 4.320 -0.000 0.000 0.223 218 A C 2.465 180.126 177.584 0.128 0.000 1.169 218 A CA 2.090 54.221 52.037 0.156 0.000 0.655 218 A CB -1.055 18.045 19.000 0.167 0.000 0.812 218 A HN 0.428 nan 8.150 nan 0.000 0.462 219 V N -2.421 117.490 119.914 -0.006 0.000 2.626 219 V HA -0.185 3.935 4.120 -0.000 0.000 0.252 219 V C 1.630 177.740 176.094 0.026 0.000 1.067 219 V CA 2.265 64.547 62.300 -0.030 0.000 1.081 219 V CB -0.754 30.925 31.823 -0.240 0.000 0.686 219 V HN 0.401 nan 8.190 nan 0.000 0.468 220 D N -0.146 120.139 120.400 -0.191 0.000 2.178 220 D HA -0.104 4.536 4.640 -0.000 0.000 0.202 220 D C 1.815 178.015 176.300 -0.167 0.000 0.974 220 D CA 1.581 55.315 54.000 -0.443 0.000 0.841 220 D CB -0.281 39.743 40.800 -1.295 0.000 0.953 220 D HN 0.726 nan 8.370 nan 0.000 0.478 221 W N 0.460 121.860 121.300 0.166 0.000 2.418 221 W HA -0.090 4.569 4.660 -0.000 0.000 0.292 221 W C 2.371 179.073 176.519 0.305 0.000 1.213 221 W CA -0.255 57.254 57.345 0.272 0.000 1.283 221 W CB -0.356 29.254 29.460 0.250 0.000 1.119 221 W HN 0.060 nan 8.180 nan 0.000 0.542 222 W N 1.504 123.000 121.300 0.327 0.000 2.363 222 W HA -0.183 4.477 4.660 -0.000 0.000 0.296 222 W C 1.925 178.587 176.519 0.239 0.000 1.212 222 W CA 2.224 59.706 57.345 0.228 0.000 1.260 222 W CB -0.847 28.683 29.460 0.118 0.000 1.131 222 W HN -0.095 nan 8.180 nan 0.000 0.530 223 A N 1.395 124.544 122.820 0.547 0.000 1.930 223 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 223 A C 2.241 180.118 177.584 0.488 0.000 1.175 223 A CA 1.428 53.795 52.037 0.550 0.000 0.627 223 A CB -1.181 18.149 19.000 0.551 0.000 0.815 223 A HN 0.372 nan 8.150 nan 0.000 0.443 224 L N -0.419 121.115 121.223 0.517 0.000 2.083 224 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 224 L C 2.420 179.478 176.870 0.313 0.000 1.083 224 L CA 1.808 56.952 54.840 0.506 0.000 0.752 224 L CB -0.890 41.574 42.059 0.675 0.000 0.899 224 L HN 0.456 nan 8.230 nan 0.000 0.433 225 G N -0.727 108.190 108.800 0.195 0.000 2.421 225 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.216 225 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.216 225 G C 1.556 176.446 174.900 -0.017 0.000 1.171 225 G CA 0.945 46.052 45.100 0.012 0.000 0.775 225 G HN 0.314 nan 8.290 nan 0.000 0.543 226 V N 0.768 120.631 119.914 -0.085 0.000 2.343 226 V HA -0.137 3.983 4.120 -0.000 0.000 0.247 226 V C 2.652 178.752 176.094 0.010 0.000 1.051 226 V CA 1.627 63.818 62.300 -0.181 0.000 1.036 226 V CB -0.542 30.985 31.823 -0.493 0.000 0.654 226 V HN 0.352 nan 8.190 nan 0.000 0.451 227 L N 0.194 121.579 121.223 0.270 0.000 1.961 227 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 227 L C 2.257 179.292 176.870 0.276 0.000 1.072 227 L CA 1.941 57.020 54.840 0.399 0.000 0.749 227 L CB -0.590 41.730 42.059 0.435 0.000 0.889 227 L HN 0.197 nan 8.230 nan 0.000 0.432 228 I N -1.343 119.354 120.570 0.212 0.000 2.113 228 I HA -0.426 3.743 4.170 -0.000 0.000 0.242 228 I C 2.465 178.623 176.117 0.069 0.000 1.057 228 I CA 2.196 63.559 61.300 0.105 0.000 1.314 228 I CB -0.707 37.258 38.000 -0.059 0.000 1.022 228 I HN 0.419 nan 8.210 nan 0.000 0.408 229 Y N 1.413 121.692 120.300 -0.036 0.000 2.053 229 Y HA -0.385 4.165 4.550 -0.000 0.000 0.277 229 Y C 2.813 178.731 175.900 0.031 0.000 1.159 229 Y CA 2.372 60.483 58.100 0.018 0.000 1.125 229 Y CB -0.666 37.787 38.460 -0.012 0.000 0.969 229 Y HN 0.187 nan 8.280 nan 0.000 0.492 230 Q N -0.472 119.543 119.800 0.359 0.000 2.135 230 Q HA -0.241 4.098 4.340 -0.000 0.000 0.204 230 Q C 2.187 178.273 176.000 0.144 0.000 0.981 230 Q CA 2.120 58.068 55.803 0.242 0.000 0.856 230 Q CB -0.167 28.729 28.738 0.264 0.000 0.902 230 Q HN 0.611 nan 8.270 nan 0.000 0.425 231 M N -0.769 118.950 119.600 0.198 0.000 2.099 231 M HA -0.101 4.379 4.480 -0.000 0.000 0.262 231 M C 2.223 178.624 176.300 0.169 0.000 1.067 231 M CA 1.450 56.904 55.300 0.257 0.000 1.124 231 M CB -0.130 32.771 32.600 0.501 0.000 1.353 231 M HN 0.290 nan 8.290 nan 0.000 0.410 232 A N -0.301 122.568 122.820 0.081 0.000 2.067 232 A HA 0.213 4.533 4.320 -0.000 0.000 0.217 232 A C 2.167 179.884 177.584 0.222 0.000 1.156 232 A CA 1.461 53.507 52.037 0.015 0.000 0.683 232 A CB -0.466 18.257 19.000 -0.462 0.000 0.808 232 A HN 0.476 nan 8.150 nan 0.000 0.455 233 A N -2.339 120.528 122.820 0.078 0.000 1.973 233 A HA 0.450 4.770 4.320 -0.000 0.000 0.210 233 A C 1.884 179.389 177.584 -0.133 0.000 1.200 233 A CA 1.366 53.330 52.037 -0.120 0.000 0.707 233 A CB -0.310 18.167 19.000 -0.872 0.000 0.862 233 A HN 1.678 nan 8.150 nan 0.000 0.461 234 G N -2.502 106.242 108.800 -0.093 0.000 2.218 234 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 234 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 234 G C 0.080 175.073 174.900 0.154 0.000 0.994 234 G CA 0.436 45.555 45.100 0.031 0.000 0.637 234 G HN 1.539 nan 8.290 nan 0.000 0.505 235 Y N -1.295 119.061 120.300 0.092 0.000 2.597 235 Y HA 0.800 5.350 4.550 -0.000 0.000 0.340 235 Y C -2.878 173.137 175.900 0.191 0.000 1.097 235 Y CA -2.815 55.328 58.100 0.072 0.000 1.037 235 Y CB 0.731 39.176 38.460 -0.025 0.000 1.305 235 Y HN 0.073 nan 8.280 nan 0.000 0.463 236 P HA 0.122 nan 4.420 nan 0.000 0.272 236 P C -2.194 175.011 177.300 -0.158 0.000 1.223 236 P CA -1.325 61.808 63.100 0.054 0.000 0.784 236 P CB 1.592 33.354 31.700 0.104 0.000 0.923 237 P HA -0.090 nan 4.420 nan 0.000 0.216 237 P C 0.004 176.769 177.300 -0.890 0.000 1.153 237 P CA 1.424 63.687 63.100 -1.394 0.000 0.848 237 P CB 0.062 30.565 31.700 -1.996 0.000 0.787 238 F N -0.446 119.419 119.950 -0.140 0.000 2.411 238 F HA 0.545 5.071 4.527 -0.000 0.000 0.352 238 F C 0.193 176.099 175.800 0.177 0.000 1.123 238 F CA -0.939 57.070 58.000 0.015 0.000 1.044 238 F CB 0.968 39.987 39.000 0.031 0.000 1.135 238 F HN -0.201 nan 8.300 nan 0.000 0.461 239 F N 1.970 121.990 119.950 0.116 0.000 2.631 239 F HA 0.848 5.375 4.527 -0.000 0.000 0.308 239 F C -1.246 174.582 175.800 0.046 0.000 1.097 239 F CA -0.933 57.115 58.000 0.081 0.000 0.952 239 F CB 1.862 40.903 39.000 0.069 0.000 1.307 239 F HN 0.661 nan 8.300 nan 0.000 0.450 240 A N 3.207 125.554 122.820 -0.789 0.000 2.590 240 A HA 0.392 4.712 4.320 -0.000 0.000 0.294 240 A C -0.745 176.410 177.584 -0.715 0.000 1.046 240 A CA -0.574 51.148 52.037 -0.524 0.000 0.684 240 A CB 0.709 19.554 19.000 -0.259 0.000 1.279 240 A HN 0.633 nan 8.150 nan 0.000 0.415 241 D N -0.018 120.139 120.400 -0.405 0.000 2.310 241 D HA 0.030 4.669 4.640 -0.000 0.000 0.212 241 D C 0.093 176.252 176.300 -0.235 0.000 0.965 241 D CA 1.600 55.426 54.000 -0.291 0.000 0.879 241 D CB 0.351 41.071 40.800 -0.133 0.000 0.921 241 D HN 0.387 nan 8.370 nan 0.000 0.510 242 Q N -1.229 118.430 119.800 -0.236 0.000 2.321 242 Q HA 0.261 4.601 4.340 -0.000 0.000 0.270 242 Q C -1.936 173.900 176.000 -0.274 0.000 1.032 242 Q CA -2.003 53.680 55.803 -0.201 0.000 0.784 242 Q CB 2.614 31.269 28.738 -0.137 0.000 1.264 242 Q HN -0.231 nan 8.270 nan 0.000 0.448 243 P HA -0.284 nan 4.420 nan 0.000 0.221 243 P C 1.132 177.929 177.300 -0.839 0.000 1.160 243 P CA 1.201 63.953 63.100 -0.580 0.000 0.933 243 P CB 0.093 31.510 31.700 -0.472 0.000 0.793 244 I N -0.529 119.748 120.570 -0.489 0.000 2.185 244 I HA -0.329 3.841 4.170 -0.000 0.000 0.246 244 I C 2.022 178.053 176.117 -0.145 0.000 1.088 244 I CA 1.844 63.018 61.300 -0.211 0.000 1.347 244 I CB -0.935 37.037 38.000 -0.047 0.000 1.041 244 I HN 0.035 nan 8.210 nan 0.000 0.415 245 Q N -0.099 119.599 119.800 -0.171 0.000 2.119 245 Q HA -0.113 4.227 4.340 -0.000 0.000 0.201 245 Q C 2.383 178.331 176.000 -0.086 0.000 0.972 245 Q CA 1.861 57.603 55.803 -0.101 0.000 0.847 245 Q CB -0.184 28.488 28.738 -0.110 0.000 0.903 245 Q HN 0.570 nan 8.270 nan 0.000 0.433 246 I N -0.162 120.302 120.570 -0.176 0.000 2.252 246 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 246 I C 1.755 177.877 176.117 0.008 0.000 1.102 246 I CA 0.976 62.225 61.300 -0.085 0.000 1.385 246 I CB -0.255 37.656 38.000 -0.148 0.000 1.064 246 I HN 0.194 nan 8.210 nan 0.000 0.414 247 Y N 1.349 121.612 120.300 -0.062 0.000 2.128 247 Y HA -0.262 4.288 4.550 -0.000 0.000 0.284 247 Y C 2.559 178.402 175.900 -0.094 0.000 1.154 247 Y CA 1.043 59.083 58.100 -0.100 0.000 1.149 247 Y CB -1.154 37.254 38.460 -0.087 0.000 0.976 247 Y HN 0.215 nan 8.280 nan 0.000 0.505 248 E N 0.168 120.437 120.200 0.115 0.000 2.070 248 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 248 E C 2.149 178.780 176.600 0.051 0.000 1.004 248 E CA 1.775 58.209 56.400 0.057 0.000 0.805 248 E CB -0.161 29.563 29.700 0.041 0.000 0.744 248 E HN 0.423 nan 8.360 nan 0.000 0.451 249 K N 0.191 120.640 120.400 0.080 0.000 2.057 249 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 249 K C 2.153 178.817 176.600 0.107 0.000 1.049 249 K CA 1.092 57.480 56.287 0.169 0.000 0.931 249 K CB -0.113 32.570 32.500 0.305 0.000 0.714 249 K HN 0.155 nan 8.250 nan 0.000 0.440 250 I N 0.430 120.897 120.570 -0.171 0.000 2.110 250 I HA -0.273 3.896 4.170 -0.000 0.000 0.236 250 I C 2.249 178.234 176.117 -0.219 0.000 1.068 250 I CA 1.101 62.088 61.300 -0.522 0.000 1.333 250 I CB -0.378 37.325 38.000 -0.496 0.000 1.054 250 I HN -0.080 nan 8.210 nan 0.000 0.402 251 V N 0.986 120.804 119.914 -0.160 0.000 2.392 251 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 251 V C 2.724 178.796 176.094 -0.037 0.000 1.059 251 V CA 2.268 64.495 62.300 -0.122 0.000 1.051 251 V CB -0.791 30.970 31.823 -0.103 0.000 0.658 251 V HN 0.632 nan 8.190 nan 0.000 0.455 252 S N 0.372 116.076 115.700 0.008 0.000 2.343 252 S HA 0.002 4.472 4.470 -0.000 0.000 0.219 252 S C 1.749 176.397 174.600 0.081 0.000 1.033 252 S CA 1.738 59.964 58.200 0.043 0.000 1.014 252 S CB -0.363 62.873 63.200 0.061 0.000 0.915 252 S HN 1.541 nan 8.310 nan 0.000 0.435 253 G N 0.246 109.133 108.800 0.145 0.000 2.140 253 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.211 253 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.211 253 G C -0.161 174.865 174.900 0.209 0.000 1.013 253 G CA 0.223 45.468 45.100 0.242 0.000 0.705 253 G HN 0.737 nan 8.290 nan 0.000 0.508 254 K N 1.049 121.552 120.400 0.172 0.000 2.299 254 K HA 0.606 4.926 4.320 -0.000 0.000 0.268 254 K C 0.509 177.085 176.600 -0.039 0.000 1.075 254 K CA -0.414 55.904 56.287 0.053 0.000 0.936 254 K CB 0.924 33.442 32.500 0.031 0.000 1.228 254 K HN 0.153 nan 8.250 nan 0.000 0.454 255 V N 3.285 123.081 119.914 -0.196 0.000 2.863 255 V HA 0.492 4.611 4.120 -0.000 0.000 0.307 255 V C 0.005 175.780 176.094 -0.531 0.000 1.061 255 V CA -0.866 61.133 62.300 -0.501 0.000 1.024 255 V CB 1.545 32.924 31.823 -0.740 0.000 1.049 255 V HN 0.518 nan 8.190 nan 0.000 0.471 256 R N 1.712 121.904 120.500 -0.513 0.000 2.388 256 R HA 0.524 4.864 4.340 -0.000 0.000 0.314 256 R C -1.507 174.596 176.300 -0.327 0.000 0.959 256 R CA -0.409 55.487 56.100 -0.340 0.000 0.851 256 R CB 0.540 30.744 30.300 -0.160 0.000 1.168 256 R HN 0.463 nan 8.270 nan 0.000 0.472 257 F N 5.323 125.185 119.950 -0.147 0.000 2.404 257 F HA 0.432 4.959 4.527 -0.000 0.000 0.345 257 F C -1.396 174.037 175.800 -0.613 0.000 1.110 257 F CA -2.447 55.313 58.000 -0.398 0.000 1.130 257 F CB 0.759 39.596 39.000 -0.272 0.000 1.129 257 F HN 0.430 nan 8.300 nan 0.000 0.500 258 P HA 0.003 nan 4.420 nan 0.000 0.267 258 P C 0.533 177.486 177.300 -0.578 0.000 1.201 258 P CA 0.172 62.791 63.100 -0.802 0.000 0.775 258 P CB 0.547 31.411 31.700 -1.393 0.000 0.854 259 S N 0.409 115.974 115.700 -0.226 0.000 2.561 259 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 259 S C 1.232 175.834 174.600 0.003 0.000 0.977 259 S CA 0.811 58.966 58.200 -0.075 0.000 0.926 259 S CB -1.180 62.023 63.200 0.005 0.000 0.769 259 S HN 0.673 nan 8.310 nan 0.000 0.533 260 H N -1.384 117.722 119.070 0.060 0.000 2.539 260 H HA 0.412 4.968 4.556 -0.000 0.000 0.267 260 H C -0.273 175.201 175.328 0.243 0.000 0.982 260 H CA -0.655 55.469 56.048 0.128 0.000 1.146 260 H CB -0.460 29.372 29.762 0.117 0.000 1.382 260 H HN 0.251 nan 8.280 nan 0.000 0.577 261 F N 3.289 123.027 119.950 -0.354 0.000 2.504 261 F HA 0.137 4.663 4.527 -0.000 0.000 0.369 261 F C 0.915 176.616 175.800 -0.164 0.000 1.082 261 F CA -1.077 56.745 58.000 -0.296 0.000 1.216 261 F CB 0.339 39.079 39.000 -0.432 0.000 1.108 261 F HN 0.267 nan 8.300 nan 0.000 0.554 262 S N 1.610 117.315 115.700 0.008 0.000 2.576 262 S HA 0.071 4.541 4.470 -0.000 0.000 0.272 262 S C 1.286 175.870 174.600 -0.026 0.000 1.352 262 S CA -0.343 57.868 58.200 0.018 0.000 1.021 262 S CB 0.874 64.111 63.200 0.062 0.000 0.887 262 S HN 0.569 nan 8.310 nan 0.000 0.542 263 S N 1.490 117.187 115.700 -0.004 0.000 2.353 263 S HA -0.152 4.318 4.470 -0.000 0.000 0.222 263 S C 1.469 176.056 174.600 -0.023 0.000 1.035 263 S CA 1.608 59.794 58.200 -0.023 0.000 1.025 263 S CB -0.763 62.440 63.200 0.004 0.000 0.902 263 S HN 0.822 nan 8.310 nan 0.000 0.440 264 D N 1.204 121.645 120.400 0.067 0.000 2.133 264 D HA -0.121 4.518 4.640 -0.000 0.000 0.192 264 D C 1.908 178.204 176.300 -0.005 0.000 1.001 264 D CA 0.815 54.931 54.000 0.194 0.000 0.844 264 D CB -0.572 40.439 40.800 0.353 0.000 0.944 264 D HN 0.221 nan 8.370 nan 0.000 0.447 265 L N 1.207 122.287 121.223 -0.238 0.000 2.046 265 L HA -0.171 4.168 4.340 -0.000 0.000 0.208 265 L C 1.929 178.384 176.870 -0.691 0.000 1.077 265 L CA 1.827 56.177 54.840 -0.816 0.000 0.747 265 L CB -0.386 41.161 42.059 -0.853 0.000 0.896 265 L HN -0.110 nan 8.230 nan 0.000 0.432 266 K N -0.685 119.382 120.400 -0.555 0.000 2.097 266 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 266 K C 2.018 178.301 176.600 -0.528 0.000 1.049 266 K CA 1.549 57.339 56.287 -0.828 0.000 0.933 266 K CB -0.383 31.778 32.500 -0.565 0.000 0.717 266 K HN 0.502 nan 8.250 nan 0.000 0.442 267 D N 0.899 121.145 120.400 -0.257 0.000 2.097 267 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 267 D C 2.012 178.210 176.300 -0.171 0.000 0.984 267 D CA 0.820 54.765 54.000 -0.092 0.000 0.826 267 D CB 0.147 41.009 40.800 0.104 0.000 0.973 267 D HN 0.011 nan 8.370 nan 0.000 0.460 268 L N 0.885 121.885 121.223 -0.372 0.000 2.012 268 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 268 L C 2.360 178.970 176.870 -0.433 0.000 1.073 268 L CA 1.381 55.806 54.840 -0.692 0.000 0.748 268 L CB -0.896 40.595 42.059 -0.948 0.000 0.891 268 L HN 0.054 nan 8.230 nan 0.000 0.431 269 L N -0.284 120.705 121.223 -0.389 0.000 2.079 269 L HA -0.177 4.162 4.340 -0.000 0.000 0.210 269 L C 2.749 179.595 176.870 -0.039 0.000 1.081 269 L CA 1.648 56.381 54.840 -0.179 0.000 0.752 269 L CB -0.857 41.153 42.059 -0.082 0.000 0.896 269 L HN 0.294 nan 8.230 nan 0.000 0.433 270 R N -0.792 119.691 120.500 -0.028 0.000 2.120 270 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 270 R C 1.682 177.930 176.300 -0.086 0.000 1.123 270 R CA 1.633 57.756 56.100 0.038 0.000 0.975 270 R CB -0.368 29.957 30.300 0.042 0.000 0.866 270 R HN 0.479 nan 8.270 nan 0.000 0.446 271 N N -0.351 118.184 118.700 -0.275 0.000 2.422 271 N HA 0.052 4.791 4.740 -0.000 0.000 0.181 271 N C 1.264 176.641 175.510 -0.222 0.000 1.080 271 N CA 0.316 53.092 53.050 -0.456 0.000 0.893 271 N CB 0.345 37.986 38.487 -1.409 0.000 0.973 271 N HN 0.106 nan 8.380 nan 0.000 0.456 272 L N -0.220 120.923 121.223 -0.134 0.000 2.253 272 L HA 0.183 4.522 4.340 -0.000 0.000 0.205 272 L C 0.435 177.303 176.870 -0.004 0.000 1.078 272 L CA 0.466 55.316 54.840 0.017 0.000 0.805 272 L CB 0.143 42.208 42.059 0.010 0.000 0.963 272 L HN 0.120 nan 8.230 nan 0.000 0.459 273 L N 1.290 122.415 121.223 -0.163 0.000 2.796 273 L HA 0.176 4.516 4.340 -0.000 0.000 0.235 273 L C -0.033 176.845 176.870 0.012 0.000 1.344 273 L CA -0.195 54.357 54.840 -0.479 0.000 1.245 273 L CB -0.197 41.549 42.059 -0.521 0.000 1.556 273 L HN 0.161 nan 8.230 nan 0.000 0.423 274 Q N 0.938 120.906 119.800 0.279 0.000 2.349 274 Q HA 0.092 4.431 4.340 -0.000 0.000 0.254 274 Q C 1.077 177.357 176.000 0.467 0.000 0.980 274 Q CA -0.102 55.885 55.803 0.307 0.000 0.924 274 Q CB 2.028 30.900 28.738 0.223 0.000 1.209 274 Q HN 0.420 nan 8.270 nan 0.000 0.445 275 V N 0.641 120.785 119.914 0.384 0.000 2.407 275 V HA -0.087 4.033 4.120 -0.000 0.000 0.248 275 V C 0.856 176.995 176.094 0.075 0.000 1.055 275 V CA 1.565 63.986 62.300 0.201 0.000 1.049 275 V CB -0.236 31.657 31.823 0.117 0.000 0.662 275 V HN 0.623 nan 8.190 nan 0.000 0.455 276 D N 1.414 121.876 120.400 0.102 0.000 2.422 276 D HA 0.133 4.773 4.640 -0.000 0.000 0.227 276 D C 1.234 177.590 176.300 0.092 0.000 1.190 276 D CA -0.105 53.935 54.000 0.067 0.000 0.905 276 D CB 1.394 42.234 40.800 0.066 0.000 1.034 276 D HN 0.466 nan 8.370 nan 0.000 0.507 277 L N 3.140 124.402 121.223 0.065 0.000 2.197 277 L HA -0.171 4.169 4.340 -0.000 0.000 0.215 277 L C 2.056 178.985 176.870 0.098 0.000 1.095 277 L CA 2.325 57.221 54.840 0.093 0.000 0.764 277 L CB -1.802 40.282 42.059 0.041 0.000 0.897 277 L HN 0.377 nan 8.230 nan 0.000 0.436 278 T N -3.356 111.239 114.554 0.069 0.000 3.007 278 T HA -0.061 4.289 4.350 -0.000 0.000 0.270 278 T C 1.475 176.229 174.700 0.089 0.000 1.107 278 T CA 1.190 63.329 62.100 0.065 0.000 1.118 278 T CB -0.377 68.516 68.868 0.042 0.000 0.889 278 T HN 0.600 nan 8.240 nan 0.000 0.506 279 K N 0.217 120.686 120.400 0.115 0.000 2.387 279 K HA 0.251 4.571 4.320 -0.000 0.000 0.203 279 K C 0.716 177.442 176.600 0.208 0.000 1.030 279 K CA -0.420 55.953 56.287 0.143 0.000 1.099 279 K CB 0.764 33.337 32.500 0.122 0.000 0.863 279 K HN 0.282 nan 8.250 nan 0.000 0.529 280 R N 1.238 121.866 120.500 0.214 0.000 2.389 280 R HA 0.099 4.439 4.340 -0.000 0.000 0.295 280 R C -0.619 175.884 176.300 0.338 0.000 1.075 280 R CA -0.402 55.861 56.100 0.272 0.000 1.005 280 R CB 0.314 30.784 30.300 0.284 0.000 0.987 280 R HN -0.237 nan 8.270 nan 0.000 0.452 281 F N 2.810 122.789 119.950 0.049 0.000 2.572 281 F HA 0.175 4.702 4.527 -0.000 0.000 0.370 281 F C 1.696 177.371 175.800 -0.209 0.000 1.103 281 F CA 1.353 59.322 58.000 -0.051 0.000 1.286 281 F CB 1.122 40.095 39.000 -0.045 0.000 1.105 281 F HN 0.886 nan 8.300 nan 0.000 0.583 282 G N 2.831 111.463 108.800 -0.281 0.000 2.258 282 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.233 282 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.233 282 G C 0.919 175.716 174.900 -0.171 0.000 1.006 282 G CA 0.262 44.907 45.100 -0.759 0.000 0.620 282 G HN 0.676 nan 8.290 nan 0.000 0.511 283 N N 0.063 118.793 118.700 0.051 0.000 2.234 283 N HA 0.336 5.075 4.740 -0.000 0.000 0.227 283 N C 0.238 175.785 175.510 0.062 0.000 1.151 283 N CA -0.211 52.926 53.050 0.146 0.000 0.865 283 N CB 0.145 38.764 38.487 0.220 0.000 1.066 283 N HN 0.329 nan 8.380 nan 0.000 0.515 284 L N 1.036 122.255 121.223 -0.007 0.000 2.578 284 L HA 0.309 4.649 4.340 -0.000 0.000 0.259 284 L C 1.817 178.655 176.870 -0.055 0.000 1.082 284 L CA -0.043 54.778 54.840 -0.031 0.000 0.843 284 L CB 0.282 42.291 42.059 -0.084 0.000 1.535 284 L HN -0.118 nan 8.230 nan 0.000 0.510 285 K N -0.026 120.339 120.400 -0.060 0.000 2.211 285 K HA -0.087 4.232 4.320 -0.000 0.000 0.204 285 K C 0.446 176.999 176.600 -0.078 0.000 1.047 285 K CA 1.505 57.758 56.287 -0.056 0.000 0.935 285 K CB 0.062 32.534 32.500 -0.047 0.000 0.728 285 K HN 0.513 nan 8.250 nan 0.000 0.452 286 N N 0.419 119.044 118.700 -0.125 0.000 2.251 286 N HA 0.047 4.787 4.740 -0.000 0.000 0.217 286 N C 0.732 176.147 175.510 -0.158 0.000 1.124 286 N CA 0.557 53.524 53.050 -0.139 0.000 0.843 286 N CB 0.942 39.326 38.487 -0.171 0.000 1.024 286 N HN 0.347 nan 8.380 nan 0.000 0.501 287 G N 1.539 110.260 108.800 -0.133 0.000 2.661 287 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.327 287 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.327 287 G C 1.033 175.788 174.900 -0.243 0.000 1.320 287 G CA 0.535 45.565 45.100 -0.117 0.000 0.997 287 G HN 0.192 nan 8.290 nan 0.000 0.543 288 V N 1.596 121.381 119.914 -0.215 0.000 2.867 288 V HA -0.145 3.975 4.120 -0.000 0.000 0.260 288 V C 2.426 178.289 176.094 -0.385 0.000 1.099 288 V CA 2.975 65.052 62.300 -0.372 0.000 1.122 288 V CB -0.898 30.799 31.823 -0.210 0.000 0.708 288 V HN 0.630 nan 8.190 nan 0.000 0.490 289 N N -0.163 118.361 118.700 -0.293 0.000 2.289 289 N HA -0.158 4.582 4.740 -0.000 0.000 0.184 289 N C 1.279 176.635 175.510 -0.256 0.000 1.016 289 N CA 1.341 54.229 53.050 -0.269 0.000 0.872 289 N CB -0.114 38.257 38.487 -0.194 0.000 0.973 289 N HN 0.546 nan 8.380 nan 0.000 0.433 290 D N 0.861 121.060 120.400 -0.336 0.000 2.219 290 D HA -0.070 4.570 4.640 -0.000 0.000 0.205 290 D C 1.873 178.065 176.300 -0.179 0.000 0.970 290 D CA 0.731 54.465 54.000 -0.445 0.000 0.851 290 D CB 0.098 40.318 40.800 -0.968 0.000 0.943 290 D HN 0.386 nan 8.370 nan 0.000 0.488 291 I N 0.760 121.224 120.570 -0.176 0.000 2.296 291 I HA -0.164 4.006 4.170 -0.000 0.000 0.242 291 I C 2.312 178.422 176.117 -0.011 0.000 1.087 291 I CA 0.718 62.012 61.300 -0.010 0.000 1.393 291 I CB -0.059 37.782 38.000 -0.264 0.000 1.093 291 I HN -0.168 nan 8.210 nan 0.000 0.421 292 K N 0.778 120.982 120.400 -0.327 0.000 2.152 292 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 292 K C 1.390 178.052 176.600 0.105 0.000 1.048 292 K CA 1.162 57.197 56.287 -0.420 0.000 0.933 292 K CB -0.178 31.745 32.500 -0.962 0.000 0.721 292 K HN 0.309 nan 8.250 nan 0.000 0.447 293 N N 0.258 119.002 118.700 0.074 0.000 2.336 293 N HA -0.077 4.663 4.740 -0.000 0.000 0.189 293 N C 0.243 175.904 175.510 0.252 0.000 1.113 293 N CA 0.208 53.349 53.050 0.151 0.000 0.858 293 N CB 0.008 38.517 38.487 0.036 0.000 0.970 293 N HN 0.260 nan 8.380 nan 0.000 0.471 294 H N 2.004 121.251 119.070 0.296 0.000 2.852 294 H HA 0.027 4.583 4.556 -0.000 0.000 0.362 294 H C 1.047 176.576 175.328 0.334 0.000 1.122 294 H CA 0.459 56.718 56.048 0.351 0.000 1.419 294 H CB 1.151 31.197 29.762 0.473 0.000 1.401 294 H HN -0.197 nan 8.280 nan 0.000 0.609 295 K N 2.992 123.361 120.400 -0.051 0.000 2.113 295 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 295 K C 2.035 178.822 176.600 0.312 0.000 1.047 295 K CA 1.150 57.497 56.287 0.099 0.000 0.928 295 K CB -0.551 31.920 32.500 -0.049 0.000 0.716 295 K HN 0.682 nan 8.250 nan 0.000 0.446 296 W N 0.190 121.726 121.300 0.392 0.000 2.392 296 W HA -0.136 4.524 4.660 -0.000 0.000 0.279 296 W C 1.059 177.511 176.519 -0.111 0.000 1.225 296 W CA 1.049 58.417 57.345 0.039 0.000 1.233 296 W CB -0.111 29.251 29.460 -0.164 0.000 1.122 296 W HN -0.066 nan 8.180 nan 0.000 0.561 297 F N -0.235 119.895 119.950 0.299 0.000 2.664 297 F HA 0.296 4.823 4.527 -0.000 0.000 0.303 297 F C 2.101 177.935 175.800 0.055 0.000 1.092 297 F CA 0.398 58.474 58.000 0.126 0.000 1.305 297 F CB -0.902 38.374 39.000 0.460 0.000 1.054 297 F HN -0.086 nan 8.300 nan 0.000 0.565 298 A N 0.049 122.982 122.820 0.187 0.000 1.958 298 A HA -0.280 4.040 4.320 -0.000 0.000 0.221 298 A C 2.229 179.828 177.584 0.025 0.000 1.178 298 A CA 2.481 54.583 52.037 0.109 0.000 0.642 298 A CB -1.269 17.763 19.000 0.053 0.000 0.816 298 A HN 0.367 nan 8.150 nan 0.000 0.453 299 T N -3.469 111.044 114.554 -0.068 0.000 3.188 299 T HA 0.221 4.571 4.350 -0.000 0.000 0.250 299 T C 0.363 174.969 174.700 -0.156 0.000 1.077 299 T CA 0.513 62.546 62.100 -0.112 0.000 0.967 299 T CB -0.474 68.299 68.868 -0.158 0.000 1.006 299 T HN 0.177 nan 8.240 nan 0.000 0.552 300 T N 3.027 117.469 114.554 -0.187 0.000 2.771 300 T HA 0.262 4.612 4.350 -0.000 0.000 0.291 300 T C -0.528 173.907 174.700 -0.441 0.000 0.954 300 T CA -0.511 61.342 62.100 -0.413 0.000 1.045 300 T CB 1.189 69.609 68.868 -0.746 0.000 0.917 300 T HN 0.181 nan 8.240 nan 0.000 0.484 301 D N 2.458 122.659 120.400 -0.332 0.000 2.500 301 D HA 0.135 4.775 4.640 -0.000 0.000 0.219 301 D C 0.401 176.617 176.300 -0.141 0.000 1.137 301 D CA -0.717 53.193 54.000 -0.151 0.000 0.946 301 D CB 0.202 40.967 40.800 -0.059 0.000 1.022 301 D HN 0.592 nan 8.370 nan 0.000 0.518 302 W N 2.452 123.778 121.300 0.045 0.000 2.318 302 W HA -0.220 4.440 4.660 -0.000 0.000 0.313 302 W C 2.003 178.580 176.519 0.096 0.000 1.221 302 W CA 0.143 57.521 57.345 0.055 0.000 1.266 302 W CB -0.370 29.100 29.460 0.017 0.000 1.150 302 W HN 0.397 nan 8.180 nan 0.000 0.496 303 I N 0.614 121.342 120.570 0.263 0.000 2.226 303 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 303 I C 2.558 178.787 176.117 0.185 0.000 1.100 303 I CA 1.838 63.253 61.300 0.191 0.000 1.374 303 I CB -1.521 36.543 38.000 0.108 0.000 1.057 303 I HN 0.003 nan 8.210 nan 0.000 0.413 304 A N 0.595 123.486 122.820 0.119 0.000 1.873 304 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 304 A C 2.313 179.974 177.584 0.129 0.000 1.186 304 A CA 1.342 53.431 52.037 0.087 0.000 0.616 304 A CB -0.715 18.314 19.000 0.048 0.000 0.823 304 A HN 0.284 nan 8.150 nan 0.000 0.442 305 I N -1.296 119.362 120.570 0.147 0.000 2.118 305 I HA -0.265 3.905 4.170 -0.000 0.000 0.241 305 I C 2.431 178.758 176.117 0.348 0.000 1.070 305 I CA 1.900 63.328 61.300 0.214 0.000 1.327 305 I CB -1.510 36.521 38.000 0.052 0.000 1.034 305 I HN 0.577 nan 8.210 nan 0.000 0.405 306 Y N 2.274 122.710 120.300 0.227 0.000 2.151 306 Y HA -0.276 4.274 4.550 -0.000 0.000 0.284 306 Y C 2.420 178.264 175.900 -0.094 0.000 1.166 306 Y CA 1.858 60.038 58.100 0.133 0.000 1.163 306 Y CB -0.437 38.039 38.460 0.027 0.000 0.974 306 Y HN 0.340 nan 8.280 nan 0.000 0.511 307 Q N 0.386 120.103 119.800 -0.138 0.000 2.365 307 Q HA 0.095 4.435 4.340 -0.000 0.000 0.203 307 Q C -0.104 175.725 176.000 -0.286 0.000 0.929 307 Q CA 0.222 55.853 55.803 -0.286 0.000 0.948 307 Q CB 0.052 28.727 28.738 -0.105 0.000 1.043 307 Q HN 0.407 nan 8.270 nan 0.000 0.505 308 R N 0.376 120.711 120.500 -0.274 0.000 3.416 308 R HA -0.218 4.122 4.340 -0.000 0.000 0.263 308 R C 0.061 176.274 176.300 -0.145 0.000 1.053 308 R CA 0.664 56.446 56.100 -0.531 0.000 0.705 308 R CB -1.443 28.227 30.300 -1.049 0.000 1.124 308 R HN 0.240 nan 8.270 nan 0.000 0.444 309 K N -0.010 120.404 120.400 0.024 0.000 2.358 309 K HA 0.159 4.479 4.320 -0.000 0.000 0.197 309 K C 0.283 176.939 176.600 0.092 0.000 1.025 309 K CA 0.075 56.382 56.287 0.034 0.000 1.104 309 K CB 0.980 33.482 32.500 0.003 0.000 0.855 309 K HN -0.036 nan 8.250 nan 0.000 0.531 310 V N 2.588 122.630 119.914 0.213 0.000 2.617 310 V HA 0.058 4.178 4.120 -0.000 0.000 0.298 310 V C 0.030 176.185 176.094 0.102 0.000 1.048 310 V CA -0.912 61.477 62.300 0.149 0.000 0.964 310 V CB 1.442 33.389 31.823 0.207 0.000 1.004 310 V HN 0.289 nan 8.190 nan 0.000 0.466 311 E N 3.692 123.839 120.200 -0.088 0.000 2.217 311 E HA 0.544 4.894 4.350 -0.000 0.000 0.279 311 E C 0.065 176.347 176.600 -0.531 0.000 1.068 311 E CA -0.427 55.860 56.400 -0.187 0.000 0.882 311 E CB 1.125 30.732 29.700 -0.155 0.000 1.039 311 E HN 0.808 nan 8.360 nan 0.000 0.418 312 A N 5.664 128.134 122.820 -0.584 0.000 2.531 312 A HA 0.109 4.429 4.320 -0.000 0.000 0.236 312 A C -1.146 175.913 177.584 -0.875 0.000 1.062 312 A CA -0.971 50.415 52.037 -1.085 0.000 0.760 312 A CB -0.128 18.512 19.000 -0.601 0.000 0.995 312 A HN 0.806 nan 8.150 nan 0.000 0.501 313 P HA 0.003 nan 4.420 nan 0.000 0.234 313 P C -0.271 176.814 177.300 -0.359 0.000 1.162 313 P CA 1.190 63.772 63.100 -0.863 0.000 0.759 313 P CB -0.701 30.143 31.700 -1.427 0.000 0.813 314 F N -2.970 116.727 119.950 -0.422 0.000 2.835 314 F HA 0.342 4.869 4.527 -0.000 0.000 0.332 314 F C -2.476 173.218 175.800 -0.178 0.000 1.127 314 F CA -1.684 56.167 58.000 -0.247 0.000 0.890 314 F CB -0.420 38.451 39.000 -0.215 0.000 1.480 314 F HN -0.330 nan 8.300 nan 0.000 0.466 315 I N 3.037 123.713 120.570 0.177 0.000 2.441 315 I HA 0.480 4.649 4.170 -0.000 0.000 0.295 315 I C -2.306 173.984 176.117 0.288 0.000 0.994 315 I CA -2.097 59.248 61.300 0.075 0.000 1.144 315 I CB 2.045 40.071 38.000 0.043 0.000 1.314 315 I HN 0.417 nan 8.210 nan 0.000 0.445 316 P HA 0.062 nan 4.420 nan 0.000 0.264 316 P C -0.382 177.041 177.300 0.206 0.000 1.183 316 P CA 0.036 63.321 63.100 0.308 0.000 0.763 316 P CB 0.340 32.178 31.700 0.230 0.000 0.807 317 K N 0.979 121.498 120.400 0.198 0.000 2.276 317 K HA 0.614 4.934 4.320 -0.000 0.000 0.285 317 K C 0.233 176.895 176.600 0.103 0.000 1.062 317 K CA 0.229 56.590 56.287 0.123 0.000 0.918 317 K CB -0.536 32.021 32.500 0.095 0.000 1.055 317 K HN 0.585 nan 8.250 nan 0.000 0.477 318 F N -1.355 118.645 119.950 0.084 0.000 3.191 318 F HA 0.409 4.936 4.527 -0.000 0.000 0.420 318 F C 0.860 176.699 175.800 0.066 0.000 1.028 318 F CA 0.344 58.390 58.000 0.075 0.000 0.712 318 F CB -0.941 38.112 39.000 0.089 0.000 1.739 318 F HN 0.876 nan 8.300 nan 0.000 0.477 319 K N 0.829 121.267 120.400 0.064 0.000 2.240 319 K HA 0.732 5.052 4.320 -0.000 0.000 0.271 319 K C 1.189 177.813 176.600 0.041 0.000 1.018 319 K CA -0.184 56.135 56.287 0.053 0.000 0.874 319 K CB 0.447 32.981 32.500 0.056 0.000 1.098 319 K HN 2.264 nan 8.250 nan 0.000 0.458 320 G N -0.492 108.328 108.800 0.032 0.000 2.545 320 G HA2 0.348 4.308 3.960 -0.000 0.000 0.195 320 G HA3 0.348 4.308 3.960 -0.000 0.000 0.195 320 G C -0.102 174.811 174.900 0.022 0.000 1.009 320 G CA 1.046 46.161 45.100 0.025 0.000 0.703 320 G HN 1.913 nan 8.290 nan 0.000 0.479 321 P HA 0.696 nan 4.420 nan 0.000 0.263 321 P C 0.388 177.702 177.300 0.025 0.000 0.711 321 P CA 1.697 64.810 63.100 0.021 0.000 1.026 321 P CB -0.614 nan 31.700 nan 0.000 1.163 322 G N -3.053 105.760 108.800 0.021 0.000 3.819 322 G HA2 0.564 4.524 3.960 -0.000 0.000 0.210 322 G HA3 0.564 4.524 3.960 -0.000 0.000 0.210 322 G C 0.964 175.875 174.900 0.017 0.000 1.018 322 G CA 2.001 47.114 45.100 0.022 0.000 0.882 322 G HN 2.379 nan 8.290 nan 0.000 0.377 323 D N 0.173 120.582 120.400 0.016 0.000 2.767 323 D HA 0.441 5.081 4.640 -0.000 0.000 0.239 323 D C 1.802 178.110 176.300 0.013 0.000 1.103 323 D CA 2.067 56.075 54.000 0.013 0.000 0.710 323 D CB -2.363 nan 40.800 nan 0.000 1.084 323 D HN 2.622 nan 8.370 nan 0.000 0.435 324 T N -3.599 110.964 114.554 0.015 0.000 10.222 324 T HA 0.062 4.412 4.350 -0.000 0.000 0.382 324 T C 2.719 177.429 174.700 0.017 0.000 1.698 324 T CA 3.564 65.674 62.100 0.016 0.000 2.662 324 T CB -2.491 nan 68.868 nan 0.000 2.712 324 T HN 2.484 nan 8.240 nan 0.000 1.066 325 S N 0.781 116.491 115.700 0.015 0.000 2.474 325 S HA 0.259 4.729 4.470 -0.000 0.000 0.235 325 S C 2.372 176.983 174.600 0.018 0.000 0.997 325 S CA 1.753 59.961 58.200 0.014 0.000 0.949 325 S CB -1.262 61.945 63.200 0.011 0.000 0.766 325 S HN 1.799 nan 8.310 nan 0.000 0.517 326 N N -0.279 118.434 118.700 0.023 0.000 2.270 326 N HA 0.408 5.148 4.740 -0.000 0.000 0.181 326 N C 0.517 176.046 175.510 0.032 0.000 1.016 326 N CA 1.482 54.549 53.050 0.029 0.000 0.870 326 N CB -0.568 nan 38.487 nan 0.000 0.979 326 N HN 1.030 nan 8.380 nan 0.000 0.431 327 F N -2.032 117.936 119.950 0.030 0.000 2.645 327 F HA 0.688 5.215 4.527 -0.000 0.000 0.310 327 F C -0.316 175.500 175.800 0.027 0.000 1.102 327 F CA -0.292 57.727 58.000 0.032 0.000 0.952 327 F CB 0.886 nan 39.000 nan 0.000 1.326 327 F HN 0.712 nan 8.300 nan 0.000 0.456 328 D N -0.615 119.801 120.400 0.026 0.000 2.738 328 D HA 0.715 5.355 4.640 -0.000 0.000 0.229 328 D C -0.570 175.743 176.300 0.021 0.000 1.200 328 D CA 0.638 54.651 54.000 0.022 0.000 0.746 328 D CB 0.325 nan 40.800 nan 0.000 1.597 328 D HN 2.930 nan 8.370 nan 0.000 0.471 329 D N -2.283 118.129 120.400 0.019 0.000 5.070 329 D HA 0.583 5.223 4.640 -0.000 0.000 0.239 329 D C 0.155 176.466 176.300 0.018 0.000 1.194 329 D CA 1.302 55.312 54.000 0.017 0.000 1.284 329 D CB -2.020 38.789 40.800 0.015 0.000 0.729 329 D HN 2.275 nan 8.370 nan 0.000 0.365 330 Y N -2.601 117.709 120.300 0.017 0.000 2.558 330 Y HA 0.948 5.498 4.550 -0.000 0.000 0.333 330 Y C 0.288 176.194 175.900 0.010 0.000 1.125 330 Y CA 0.475 58.584 58.100 0.015 0.000 1.039 330 Y CB 0.340 38.813 38.460 0.023 0.000 1.331 330 Y HN 2.035 nan 8.280 nan 0.000 0.456 331 E N 1.583 121.785 120.200 0.002 0.000 2.328 331 E HA 0.442 4.792 4.350 -0.000 0.000 0.265 331 E C -0.464 176.137 176.600 0.003 0.000 1.057 331 E CA -0.002 56.397 56.400 -0.002 0.000 0.916 331 E CB 0.323 30.015 29.700 -0.015 0.000 0.993 331 E HN 0.572 nan 8.360 nan 0.000 0.446 332 E N 1.635 121.840 120.200 0.007 0.000 2.663 332 E HA 0.306 4.656 4.350 -0.000 0.000 0.240 332 E C 0.218 176.825 176.600 0.011 0.000 1.227 332 E CA 0.166 56.573 56.400 0.013 0.000 1.528 332 E CB 0.166 29.876 29.700 0.016 0.000 1.472 332 E HN 0.808 nan 8.360 nan 0.000 0.433 333 E N 1.004 121.207 120.200 0.007 0.000 2.280 333 E HA 0.255 4.605 4.350 -0.000 0.000 0.264 333 E C 0.237 176.845 176.600 0.013 0.000 1.064 333 E CA -0.641 55.763 56.400 0.007 0.000 0.900 333 E CB 1.166 30.865 29.700 -0.001 0.000 1.123 333 E HN -0.004 nan 8.360 nan 0.000 0.418 334 E N -0.121 120.089 120.200 0.016 0.000 2.371 334 E HA 0.296 4.646 4.350 -0.000 0.000 0.257 334 E C -0.101 176.516 176.600 0.028 0.000 1.134 334 E CA -0.238 56.177 56.400 0.025 0.000 0.919 334 E CB 1.017 30.730 29.700 0.023 0.000 1.025 334 E HN 0.525 nan 8.360 nan 0.000 0.438 335 I N 2.181 122.777 120.570 0.044 0.000 2.325 335 I HA 0.174 4.344 4.170 -0.000 0.000 0.291 335 I C 0.686 176.836 176.117 0.056 0.000 1.019 335 I CA -0.372 60.963 61.300 0.059 0.000 1.302 335 I CB 0.642 38.705 38.000 0.105 0.000 1.401 335 I HN -0.050 nan 8.210 nan 0.000 0.485 336 R N 7.383 127.911 120.500 0.047 0.000 2.371 336 R HA 0.451 4.791 4.340 -0.000 0.000 0.312 336 R C -0.942 175.388 176.300 0.050 0.000 0.980 336 R CA -0.420 55.705 56.100 0.042 0.000 0.867 336 R CB 1.297 31.612 30.300 0.026 0.000 1.163 336 R HN 0.550 nan 8.270 nan 0.000 0.492 340 N N 3.492 122.209 118.700 0.028 0.000 2.372 340 N HA 0.287 5.027 4.740 -0.000 0.000 0.285 340 N C -0.848 174.685 175.510 0.038 0.000 1.008 340 N CA -0.313 52.755 53.050 0.030 0.000 0.880 340 N CB 2.491 40.994 38.487 0.026 0.000 1.239 340 N HN 0.323 nan 8.380 nan 0.000 0.484 341 E N 1.954 122.180 120.200 0.043 0.000 2.442 341 E HA -0.039 4.310 4.350 -0.000 0.000 0.262 341 E C -0.658 175.976 176.600 0.057 0.000 1.004 341 E CA 0.223 56.656 56.400 0.055 0.000 0.928 341 E CB 0.517 30.252 29.700 0.058 0.000 0.937 341 E HN 0.179 nan 8.360 nan 0.000 0.446 342 K N 3.009 123.451 120.400 0.069 0.000 2.316 342 K HA 0.239 4.558 4.320 -0.000 0.000 0.251 342 K C -0.260 176.411 176.600 0.118 0.000 0.934 342 K CA -0.687 55.645 56.287 0.075 0.000 0.802 342 K CB 1.636 34.172 32.500 0.060 0.000 1.171 342 K HN 0.799 nan 8.250 nan 0.000 0.426 343 C N 1.718 121.090 119.300 0.120 0.000 3.943 343 C HA -0.161 4.299 4.460 -0.000 0.000 0.295 343 C C 1.971 177.071 174.990 0.182 0.000 1.465 343 C CA 0.672 59.783 59.018 0.155 0.000 2.038 343 C CB -2.515 25.401 27.740 0.293 0.000 1.299 343 C HN 1.105 nan 8.230 nan 0.000 0.709 344 G N 0.611 109.486 108.800 0.126 0.000 2.469 344 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.219 344 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.219 344 G C 1.441 176.398 174.900 0.095 0.000 1.150 344 G CA 1.319 46.493 45.100 0.123 0.000 0.763 344 G HN 0.759 nan 8.290 nan 0.000 0.561 345 K N 0.434 120.858 120.400 0.040 0.000 2.026 345 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 345 K C 2.413 178.977 176.600 -0.059 0.000 1.048 345 K CA 1.635 57.922 56.287 -0.001 0.000 0.929 345 K CB -0.151 32.339 32.500 -0.016 0.000 0.713 345 K HN 0.256 nan 8.250 nan 0.000 0.439 346 E N -0.322 119.779 120.200 -0.166 0.000 2.204 346 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 346 E C 0.600 176.871 176.600 -0.548 0.000 0.990 346 E CA 1.194 57.336 56.400 -0.430 0.000 0.821 346 E CB -0.000 29.276 29.700 -0.706 0.000 0.750 346 E HN 0.328 nan 8.360 nan 0.000 0.477 347 F N -0.452 119.526 119.950 0.047 0.000 2.791 347 F HA 0.249 4.776 4.527 -0.000 0.000 0.308 347 F C 1.387 177.255 175.800 0.114 0.000 1.138 347 F CA -0.221 57.826 58.000 0.078 0.000 1.294 347 F CB 0.063 39.077 39.000 0.024 0.000 0.975 347 F HN -0.164 nan 8.300 nan 0.000 0.512 348 T N -0.461 114.199 114.554 0.176 0.000 2.699 348 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 348 T C 1.838 176.630 174.700 0.153 0.000 1.036 348 T CA 1.843 64.027 62.100 0.140 0.000 1.147 348 T CB -0.097 68.811 68.868 0.068 0.000 0.862 348 T HN 0.408 nan 8.240 nan 0.000 0.446 349 E N -0.233 120.051 120.200 0.139 0.000 2.204 349 E HA 0.027 4.376 4.350 -0.000 0.000 0.194 349 E C 0.758 177.443 176.600 0.143 0.000 0.989 349 E CA -0.029 56.431 56.400 0.100 0.000 0.824 349 E CB -0.109 29.619 29.700 0.047 0.000 0.756 349 E HN 0.432 nan 8.360 nan 0.000 0.477 350 F N 0.000 120.018 119.950 0.114 0.000 2.286 350 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 350 F CA 0.000 58.068 58.000 0.112 0.000 1.383 350 F CB 0.000 39.090 39.000 0.150 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574