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 1p7l_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKHLFTSESV SEGHPDKIAD QISDAVLDAI LEQDPKARVA CETYVKTGMV DATA SEQUENCE LVGGEITTSA WVDIEEITRN TVREIGYVHS DMGFDANSCA VLSAIGKQSP DATA SEQUENCE DINQGVDRAD PLEQGAGDQG LMFGYATNET DVLMPAPITY AHRLVQRQAE DATA SEQUENCE VRKNGTLPWL RPDAKSQVTF QYDDGKIVGI DAVVLSTQHS EEIDQKSLQE DATA SEQUENCE AVMEEIIKPI LPAEWLTSAT KFFINPTGRF VIGGPMGDCG LTGRKIIVDT DATA SEQUENCE YGGMARHGGG AFSGKDPSKV DRSAAYAARY VAKNIVAAGL ADRCEIQVSY DATA SEQUENCE AIGVAEPTSI MVETFGTEKV PSEQLTLLVR EFFDLRPYGL IQMLDLLHPI DATA SEQUENCE YKETAAYGHF GREHFPWEKT DKAQLLRDAA GLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.667 177.584 0.138 0.000 1.274 1 A CA 0.000 52.087 52.037 0.083 0.000 0.836 1 A CB 0.000 19.042 19.000 0.069 0.000 0.831 2 K N 2.249 122.720 120.400 0.118 0.000 2.144 2 K HA 0.720 5.037 4.320 -0.004 0.000 0.270 2 K C -0.217 176.507 176.600 0.206 0.000 1.005 2 K CA -0.370 55.991 56.287 0.123 0.000 0.932 2 K CB 0.623 33.160 32.500 0.063 0.000 1.021 2 K HN 1.006 nan 8.250 nan 0.000 0.462 3 H N 1.660 120.785 119.070 0.091 0.000 3.005 3 H HA 0.228 4.782 4.556 -0.005 0.000 0.311 3 H C -1.860 173.562 175.328 0.157 0.000 1.366 3 H CA -0.891 55.213 56.048 0.093 0.000 1.210 3 H CB 0.411 30.212 29.762 0.065 0.000 1.894 3 H HN 0.385 nan 8.280 nan 0.000 0.520 4 L N 2.286 123.595 121.223 0.143 0.000 2.329 4 L HA 0.495 4.832 4.340 -0.004 0.000 0.279 4 L C -1.022 176.010 176.870 0.269 0.000 1.014 4 L CA -0.893 54.028 54.840 0.135 0.000 0.814 4 L CB 1.595 43.706 42.059 0.087 0.000 1.257 4 L HN 0.462 nan 8.230 nan 0.000 0.424 5 F N 1.564 121.609 119.950 0.159 0.000 2.518 5 F HA 0.540 5.065 4.527 -0.004 0.000 0.323 5 F C -0.395 175.513 175.800 0.180 0.000 1.129 5 F CA -0.183 57.904 58.000 0.146 0.000 0.920 5 F CB 1.962 41.005 39.000 0.071 0.000 1.160 5 F HN 0.312 nan 8.300 nan 0.000 0.440 6 T N 3.749 118.011 114.554 -0.486 0.000 2.856 6 T HA 0.654 5.002 4.350 -0.004 0.000 0.283 6 T C -0.789 173.731 174.700 -0.299 0.000 1.008 6 T CA -0.678 61.298 62.100 -0.206 0.000 0.997 6 T CB 1.751 70.529 68.868 -0.151 0.000 0.992 6 T HN 0.537 nan 8.240 nan 0.000 0.454 7 S N 1.040 116.760 115.700 0.034 0.000 2.661 7 S HA 0.740 5.207 4.470 -0.004 0.000 0.285 7 S C -1.169 173.472 174.600 0.068 0.000 1.138 7 S CA -1.000 57.244 58.200 0.073 0.000 0.855 7 S CB 1.838 65.181 63.200 0.237 0.000 1.136 7 S HN 0.901 nan 8.310 nan 0.000 0.484 8 E N -0.516 119.703 120.200 0.032 0.000 2.433 8 E HA 0.810 5.157 4.350 -0.004 0.000 0.278 8 E C -1.174 175.412 176.600 -0.023 0.000 0.976 8 E CA -0.820 55.592 56.400 0.020 0.000 0.793 8 E CB 1.804 31.502 29.700 -0.003 0.000 1.311 8 E HN 0.330 nan 8.360 nan 0.000 0.460 9 S N -0.295 115.408 115.700 0.005 0.000 2.638 9 S HA 0.728 5.196 4.470 -0.004 0.000 0.274 9 S C -1.591 173.035 174.600 0.044 0.000 1.157 9 S CA -0.294 57.912 58.200 0.009 0.000 0.826 9 S CB 1.773 64.991 63.200 0.030 0.000 1.139 9 S HN 0.950 nan 8.310 nan 0.000 0.474 10 V N 0.663 120.601 119.914 0.040 0.000 2.925 10 V HA 0.875 4.993 4.120 -0.004 0.000 0.311 10 V C 0.160 176.280 176.094 0.043 0.000 1.104 10 V CA -0.733 61.563 62.300 -0.006 0.000 0.954 10 V CB 1.145 32.795 31.823 -0.288 0.000 1.022 10 V HN 1.005 nan 8.190 nan 0.000 0.427 11 S N 1.735 117.510 115.700 0.124 0.000 2.596 11 S HA 0.149 4.617 4.470 -0.004 0.000 0.260 11 S C 0.958 175.550 174.600 -0.014 0.000 1.336 11 S CA 0.504 58.789 58.200 0.143 0.000 0.993 11 S CB 0.607 63.916 63.200 0.183 0.000 0.923 11 S HN 1.152 nan 8.310 nan 0.000 0.567 12 E N 0.501 120.673 120.200 -0.047 0.000 2.409 12 E HA 0.015 4.362 4.350 -0.004 0.000 0.198 12 E C 1.415 178.040 176.600 0.043 0.000 1.024 12 E CA 0.800 57.146 56.400 -0.090 0.000 0.861 12 E CB -0.751 28.957 29.700 0.013 0.000 0.788 12 E HN 0.793 nan 8.360 nan 0.000 0.521 13 G N 0.847 109.702 108.800 0.092 0.000 2.985 13 G HA2 -0.132 3.826 3.960 -0.004 0.000 0.209 13 G HA3 -0.132 3.826 3.960 -0.004 0.000 0.209 13 G C 0.289 175.315 174.900 0.210 0.000 1.165 13 G CA -0.324 44.856 45.100 0.134 0.000 0.776 13 G HN 0.284 nan 8.290 nan 0.000 0.541 14 H N 1.263 120.376 119.070 0.072 0.000 2.722 14 H HA 0.139 4.692 4.556 -0.006 0.000 0.328 14 H C -1.480 173.848 175.328 -0.000 0.000 1.067 14 H CA -1.492 54.591 56.048 0.059 0.000 1.447 14 H CB 2.081 31.866 29.762 0.039 0.000 1.469 14 H HN -0.087 nan 8.280 nan 0.000 0.544 15 P HA -0.219 nan 4.420 nan 0.000 0.217 15 P C 1.065 178.295 177.300 -0.115 0.000 1.162 15 P CA 1.527 64.448 63.100 -0.298 0.000 0.901 15 P CB 0.375 31.839 31.700 -0.395 0.000 0.793 16 D N -0.977 119.455 120.400 0.054 0.000 2.104 16 D HA -0.163 4.475 4.640 -0.004 0.000 0.194 16 D C 1.909 178.277 176.300 0.113 0.000 0.994 16 D CA 1.263 55.347 54.000 0.140 0.000 0.830 16 D CB -0.504 40.450 40.800 0.257 0.000 0.959 16 D HN 0.008 nan 8.370 nan 0.000 0.452 17 K N 0.641 121.152 120.400 0.184 0.000 2.097 17 K HA 0.012 4.329 4.320 -0.004 0.000 0.206 17 K C 2.220 178.839 176.600 0.031 0.000 1.049 17 K CA 0.250 56.575 56.287 0.063 0.000 0.933 17 K CB -0.651 31.860 32.500 0.019 0.000 0.717 17 K HN 0.263 nan 8.250 nan 0.000 0.442 18 I N 0.391 120.973 120.570 0.019 0.000 2.163 18 I HA -0.348 3.819 4.170 -0.004 0.000 0.243 18 I C 2.192 178.301 176.117 -0.013 0.000 1.085 18 I CA 1.359 62.649 61.300 -0.017 0.000 1.347 18 I CB -0.402 37.537 38.000 -0.102 0.000 1.044 18 I HN 0.082 nan 8.210 nan 0.000 0.408 19 A N 0.704 123.510 122.820 -0.023 0.000 1.849 19 A HA -0.312 4.005 4.320 -0.004 0.000 0.217 19 A C 2.018 179.617 177.584 0.026 0.000 1.202 19 A CA 2.394 54.429 52.037 -0.004 0.000 0.629 19 A CB -0.929 18.062 19.000 -0.014 0.000 0.834 19 A HN 0.359 nan 8.150 nan 0.000 0.447 20 D N -0.410 120.010 120.400 0.035 0.000 2.154 20 D HA -0.215 4.422 4.640 -0.004 0.000 0.190 20 D C 2.275 178.614 176.300 0.065 0.000 1.003 20 D CA 1.877 55.912 54.000 0.059 0.000 0.849 20 D CB -0.491 40.351 40.800 0.070 0.000 0.942 20 D HN 0.641 nan 8.370 nan 0.000 0.446 21 Q N -0.021 119.809 119.800 0.050 0.000 2.045 21 Q HA -0.158 4.180 4.340 -0.004 0.000 0.206 21 Q C 2.641 178.679 176.000 0.063 0.000 0.991 21 Q CA 0.920 56.756 55.803 0.056 0.000 0.851 21 Q CB -0.226 28.538 28.738 0.043 0.000 0.911 21 Q HN 0.429 nan 8.270 nan 0.000 0.418 22 I N 0.799 121.401 120.570 0.054 0.000 2.099 22 I HA -0.283 3.884 4.170 -0.004 0.000 0.239 22 I C 2.500 178.654 176.117 0.061 0.000 1.066 22 I CA 1.110 62.445 61.300 0.058 0.000 1.324 22 I CB -0.553 37.478 38.000 0.052 0.000 1.037 22 I HN 0.146 nan 8.210 nan 0.000 0.401 23 S N 0.508 116.241 115.700 0.056 0.000 2.359 23 S HA -0.241 4.226 4.470 -0.004 0.000 0.223 23 S C 1.590 176.227 174.600 0.061 0.000 1.039 23 S CA 1.834 60.065 58.200 0.052 0.000 1.042 23 S CB -0.337 62.892 63.200 0.047 0.000 0.915 23 S HN 0.420 nan 8.310 nan 0.000 0.439 24 D N 0.731 121.181 120.400 0.083 0.000 2.312 24 D HA 0.146 4.783 4.640 -0.004 0.000 0.211 24 D C 1.849 178.219 176.300 0.116 0.000 0.964 24 D CA 0.720 54.788 54.000 0.112 0.000 0.877 24 D CB -0.227 40.668 40.800 0.159 0.000 0.924 24 D HN 0.375 nan 8.370 nan 0.000 0.515 25 A N 0.069 122.945 122.820 0.092 0.000 1.929 25 A HA -0.071 4.246 4.320 -0.004 0.000 0.216 25 A C 2.421 180.052 177.584 0.078 0.000 1.176 25 A CA 0.696 52.785 52.037 0.086 0.000 0.628 25 A CB -0.455 18.591 19.000 0.076 0.000 0.816 25 A HN 0.128 nan 8.150 nan 0.000 0.444 26 V N -0.127 119.828 119.914 0.067 0.000 2.307 26 V HA -0.218 3.899 4.120 -0.004 0.000 0.245 26 V C 2.506 178.632 176.094 0.052 0.000 1.045 26 V CA 1.926 64.259 62.300 0.055 0.000 1.024 26 V CB -0.706 31.143 31.823 0.042 0.000 0.651 26 V HN 0.638 nan 8.190 nan 0.000 0.449 27 L N 0.310 121.567 121.223 0.057 0.000 1.989 27 L HA -0.224 4.113 4.340 -0.004 0.000 0.211 27 L C 2.140 179.065 176.870 0.092 0.000 1.071 27 L CA 2.357 57.231 54.840 0.057 0.000 0.749 27 L CB -0.865 41.223 42.059 0.048 0.000 0.890 27 L HN 0.289 nan 8.230 nan 0.000 0.431 28 D N 0.058 120.535 120.400 0.128 0.000 2.106 28 D HA -0.236 4.401 4.640 -0.004 0.000 0.191 28 D C 2.224 178.576 176.300 0.087 0.000 0.997 28 D CA 1.854 55.931 54.000 0.129 0.000 0.834 28 D CB -0.489 40.384 40.800 0.121 0.000 0.956 28 D HN 0.543 nan 8.370 nan 0.000 0.448 29 A N 0.667 123.531 122.820 0.074 0.000 1.892 29 A HA -0.215 4.103 4.320 -0.004 0.000 0.218 29 A C 2.470 180.085 177.584 0.051 0.000 1.188 29 A CA 1.413 53.487 52.037 0.062 0.000 0.631 29 A CB -0.878 18.158 19.000 0.061 0.000 0.822 29 A HN 0.256 nan 8.150 nan 0.000 0.447 30 I N -0.571 120.023 120.570 0.041 0.000 2.113 30 I HA -0.274 3.893 4.170 -0.004 0.000 0.238 30 I C 2.492 178.620 176.117 0.018 0.000 1.070 30 I CA 1.373 62.683 61.300 0.017 0.000 1.332 30 I CB -0.413 37.585 38.000 -0.004 0.000 1.044 30 I HN 0.315 nan 8.210 nan 0.000 0.402 31 L N 0.272 121.515 121.223 0.033 0.000 2.043 31 L HA -0.281 4.057 4.340 -0.004 0.000 0.212 31 L C 2.669 179.550 176.870 0.017 0.000 1.075 31 L CA 1.421 56.279 54.840 0.030 0.000 0.752 31 L CB -0.685 41.420 42.059 0.077 0.000 0.891 31 L HN 0.358 nan 8.230 nan 0.000 0.432 32 E N -0.130 120.091 120.200 0.036 0.000 2.147 32 E HA -0.317 4.030 4.350 -0.004 0.000 0.199 32 E C 2.129 178.743 176.600 0.023 0.000 1.005 32 E CA 1.791 58.212 56.400 0.034 0.000 0.810 32 E CB 0.032 29.761 29.700 0.048 0.000 0.736 32 E HN 0.549 nan 8.360 nan 0.000 0.460 33 Q N -0.394 119.422 119.800 0.026 0.000 2.212 33 Q HA -0.085 4.253 4.340 -0.004 0.000 0.199 33 Q C -0.270 175.735 176.000 0.009 0.000 0.950 33 Q CA 0.824 56.643 55.803 0.027 0.000 0.863 33 Q CB 0.537 29.300 28.738 0.042 0.000 0.944 33 Q HN -0.020 nan 8.270 nan 0.000 0.465 34 D N -1.363 119.034 120.400 -0.006 0.000 2.478 34 D HA 0.159 4.797 4.640 -0.004 0.000 0.240 34 D C -2.402 173.882 176.300 -0.028 0.000 1.364 34 D CA -1.897 52.091 54.000 -0.019 0.000 0.987 34 D CB 1.663 42.447 40.800 -0.028 0.000 1.328 34 D HN -0.184 nan 8.370 nan 0.000 0.584 35 P HA -0.015 nan 4.420 nan 0.000 0.221 35 P C 0.709 177.987 177.300 -0.037 0.000 1.150 35 P CA 0.744 63.807 63.100 -0.062 0.000 0.800 35 P CB 0.296 31.920 31.700 -0.126 0.000 0.787 36 K N -0.507 119.878 120.400 -0.025 0.000 2.520 36 K HA 0.313 4.630 4.320 -0.004 0.000 0.205 36 K C 0.359 176.951 176.600 -0.014 0.000 1.035 36 K CA -0.433 55.849 56.287 -0.009 0.000 1.188 36 K CB -0.046 32.461 32.500 0.011 0.000 0.894 36 K HN 0.050 nan 8.250 nan 0.000 0.497 37 A N 1.039 123.843 122.820 -0.026 0.000 2.425 37 A HA 0.277 4.595 4.320 -0.004 0.000 0.242 37 A C -0.232 177.328 177.584 -0.039 0.000 1.077 37 A CA -0.055 51.959 52.037 -0.037 0.000 0.781 37 A CB 0.350 19.324 19.000 -0.044 0.000 1.020 37 A HN 0.211 nan 8.150 nan 0.000 0.494 38 R N 0.414 120.888 120.500 -0.045 0.000 2.275 38 R HA 0.511 4.848 4.340 -0.004 0.000 0.326 38 R C -1.369 174.898 176.300 -0.054 0.000 0.973 38 R CA -0.228 55.844 56.100 -0.047 0.000 0.854 38 R CB 1.266 31.545 30.300 -0.036 0.000 1.156 38 R HN 0.368 nan 8.270 nan 0.000 0.487 39 V N 2.056 121.933 119.914 -0.061 0.000 2.378 39 V HA 0.708 4.825 4.120 -0.004 0.000 0.288 39 V C -0.253 175.804 176.094 -0.061 0.000 1.016 39 V CA -0.868 61.398 62.300 -0.057 0.000 0.840 39 V CB 1.799 33.592 31.823 -0.051 0.000 0.994 39 V HN 0.765 nan 8.190 nan 0.000 0.431 40 A N 3.890 126.682 122.820 -0.048 0.000 2.978 40 A HA 0.481 4.798 4.320 -0.004 0.000 0.341 40 A C -0.339 177.229 177.584 -0.027 0.000 1.105 40 A CA -0.277 51.735 52.037 -0.043 0.000 0.819 40 A CB 0.469 19.445 19.000 -0.040 0.000 1.080 40 A HN 0.825 nan 8.150 nan 0.000 0.476 41 C N 2.798 122.085 119.300 -0.021 0.000 2.255 41 C HA 0.636 5.093 4.460 -0.004 0.000 0.326 41 C C -0.467 174.529 174.990 0.009 0.000 1.258 41 C CA -0.389 58.628 59.018 -0.003 0.000 1.676 41 C CB -0.164 27.578 27.740 0.003 0.000 2.314 41 C HN 0.706 nan 8.230 nan 0.000 0.509 42 E N 4.260 124.471 120.200 0.018 0.000 2.158 42 E HA 0.380 4.727 4.350 -0.004 0.000 0.271 42 E C -0.460 176.174 176.600 0.056 0.000 0.911 42 E CA -0.107 56.313 56.400 0.033 0.000 0.767 42 E CB 1.938 31.656 29.700 0.031 0.000 1.120 42 E HN 0.689 nan 8.360 nan 0.000 0.405 43 T N 2.277 116.871 114.554 0.067 0.000 2.823 43 T HA 0.365 4.713 4.350 -0.004 0.000 0.279 43 T C -0.874 173.905 174.700 0.132 0.000 0.998 43 T CA -0.517 61.637 62.100 0.090 0.000 0.994 43 T CB 0.809 69.715 68.868 0.063 0.000 0.960 43 T HN 0.323 nan 8.240 nan 0.000 0.448 44 Y N 2.461 122.766 120.300 0.009 0.000 2.341 44 Y HA 0.599 5.143 4.550 -0.010 0.000 0.338 44 Y C -1.150 174.756 175.900 0.011 0.000 0.965 44 Y CA -0.780 57.323 58.100 0.006 0.000 1.108 44 Y CB 1.104 39.570 38.460 0.009 0.000 1.180 44 Y HN 0.437 nan 8.280 nan 0.000 0.458 45 V N 6.484 126.312 119.914 -0.144 0.000 2.577 45 V HA 0.584 4.701 4.120 -0.004 0.000 0.303 45 V C -0.531 175.478 176.094 -0.142 0.000 1.042 45 V CA -1.029 61.224 62.300 -0.077 0.000 0.872 45 V CB 1.546 33.266 31.823 -0.172 0.000 0.998 45 V HN 0.707 nan 8.190 nan 0.000 0.423 46 K N 1.118 121.559 120.400 0.067 0.000 2.430 46 K HA 0.450 4.768 4.320 -0.004 0.000 0.268 46 K C 1.377 178.123 176.600 0.244 0.000 1.043 46 K CA 0.163 56.499 56.287 0.081 0.000 0.899 46 K CB 2.225 34.791 32.500 0.110 0.000 1.472 46 K HN 0.830 nan 8.250 nan 0.000 0.451 47 T N -1.555 113.094 114.554 0.158 0.000 2.582 47 T HA -0.296 4.052 4.350 -0.004 0.000 0.238 47 T C 1.311 176.069 174.700 0.097 0.000 1.283 47 T CA 2.310 64.500 62.100 0.150 0.000 1.101 47 T CB -0.669 68.240 68.868 0.068 0.000 0.823 47 T HN 0.761 nan 8.240 nan 0.000 0.467 48 G N 1.502 110.308 108.800 0.009 0.000 3.839 48 G HA2 0.579 4.537 3.960 -0.004 0.000 0.286 48 G HA3 0.579 4.537 3.960 -0.004 0.000 0.286 48 G C 0.188 174.976 174.900 -0.187 0.000 1.005 48 G CA 0.084 45.052 45.100 -0.221 0.000 0.824 48 G HN 0.891 nan 8.290 nan 0.000 0.489 49 M N -1.202 118.434 119.600 0.061 0.000 2.704 49 M HA 0.864 5.341 4.480 -0.004 0.000 0.284 49 M C -2.108 174.384 176.300 0.320 0.000 1.275 49 M CA -0.952 54.428 55.300 0.133 0.000 0.811 49 M CB 2.629 35.293 32.600 0.108 0.000 1.741 49 M HN -0.209 nan 8.290 nan 0.000 0.458 50 V N 1.908 121.960 119.914 0.230 0.000 2.655 50 V HA 0.455 4.573 4.120 -0.004 0.000 0.301 50 V C -1.223 174.964 176.094 0.154 0.000 1.082 50 V CA -0.579 61.850 62.300 0.216 0.000 0.899 50 V CB 2.033 33.988 31.823 0.220 0.000 1.014 50 V HN 0.791 nan 8.190 nan 0.000 0.429 51 L N 5.747 127.069 121.223 0.166 0.000 2.294 51 L HA 0.650 4.987 4.340 -0.004 0.000 0.283 51 L C -0.948 175.984 176.870 0.103 0.000 1.015 51 L CA -0.537 54.376 54.840 0.122 0.000 0.831 51 L CB 1.690 43.819 42.059 0.117 0.000 1.217 51 L HN 0.480 nan 8.230 nan 0.000 0.420 52 V N 4.475 124.432 119.914 0.072 0.000 2.347 52 V HA 0.783 4.901 4.120 -0.004 0.000 0.280 52 V C 0.523 176.640 176.094 0.038 0.000 1.021 52 V CA -0.317 62.017 62.300 0.058 0.000 0.847 52 V CB 0.966 32.821 31.823 0.054 0.000 0.990 52 V HN 0.902 nan 8.190 nan 0.000 0.444 53 G N 2.133 110.952 108.800 0.031 0.000 2.911 53 G HA2 0.915 4.872 3.960 -0.004 0.000 0.299 53 G HA3 0.915 4.872 3.960 -0.004 0.000 0.299 53 G C -0.145 174.760 174.900 0.007 0.000 1.283 53 G CA 0.064 45.172 45.100 0.014 0.000 0.805 53 G HN 1.444 nan 8.290 nan 0.000 0.548 54 G N -0.937 107.861 108.800 -0.002 0.000 2.384 54 G HA2 0.389 4.346 3.960 -0.004 0.000 0.204 54 G HA3 0.389 4.346 3.960 -0.004 0.000 0.204 54 G C -1.033 173.858 174.900 -0.016 0.000 1.237 54 G CA 0.119 45.214 45.100 -0.008 0.000 1.060 54 G HN 1.291 nan 8.290 nan 0.000 0.514 55 E N -0.004 120.183 120.200 -0.022 0.000 2.199 55 E HA 0.709 5.056 4.350 -0.004 0.000 0.265 55 E C -0.873 175.706 176.600 -0.036 0.000 0.882 55 E CA -0.716 55.667 56.400 -0.028 0.000 0.759 55 E CB 2.212 31.895 29.700 -0.028 0.000 1.148 55 E HN 0.698 nan 8.360 nan 0.000 0.412 56 I N 1.666 122.209 120.570 -0.044 0.000 2.499 56 I HA 0.254 4.421 4.170 -0.004 0.000 0.288 56 I C -0.791 175.282 176.117 -0.073 0.000 1.048 56 I CA -0.575 60.690 61.300 -0.057 0.000 1.062 56 I CB 2.495 40.459 38.000 -0.060 0.000 1.238 56 I HN 0.363 nan 8.210 nan 0.000 0.426 57 T N 3.569 118.079 114.554 -0.074 0.000 2.934 57 T HA 0.431 4.778 4.350 -0.004 0.000 0.328 57 T C -0.434 174.210 174.700 -0.092 0.000 1.068 57 T CA -0.384 61.667 62.100 -0.082 0.000 1.018 57 T CB 1.208 70.041 68.868 -0.059 0.000 1.009 57 T HN 0.676 nan 8.240 nan 0.000 0.471 58 T N 0.257 114.730 114.554 -0.134 0.000 2.843 58 T HA 0.502 4.849 4.350 -0.004 0.000 0.302 58 T C 0.894 175.469 174.700 -0.208 0.000 1.232 58 T CA -0.249 61.766 62.100 -0.141 0.000 1.009 58 T CB 1.486 70.273 68.868 -0.134 0.000 1.254 58 T HN 0.338 nan 8.240 nan 0.000 0.504 59 S N 0.932 116.532 115.700 -0.167 0.000 2.556 59 S HA 0.517 4.984 4.470 -0.004 0.000 0.216 59 S C 0.938 175.395 174.600 -0.239 0.000 0.970 59 S CA 0.125 58.218 58.200 -0.178 0.000 0.912 59 S CB -0.156 63.009 63.200 -0.057 0.000 0.790 59 S HN 0.981 nan 8.310 nan 0.000 0.504 60 A N 0.916 123.599 122.820 -0.228 0.000 2.366 60 A HA 0.561 4.879 4.320 -0.004 0.000 0.249 60 A C -0.832 176.563 177.584 -0.316 0.000 1.084 60 A CA -0.489 51.459 52.037 -0.147 0.000 0.794 60 A CB 0.058 19.016 19.000 -0.069 0.000 1.034 60 A HN 0.669 nan 8.150 nan 0.000 0.491 61 W N 1.124 122.432 121.300 0.014 0.000 2.424 61 W HA 0.499 5.157 4.660 -0.003 0.000 0.318 61 W C -0.321 176.208 176.519 0.017 0.000 1.016 61 W CA -0.508 56.846 57.345 0.014 0.000 1.268 61 W CB 2.007 31.474 29.460 0.012 0.000 1.297 61 W HN 0.716 nan 8.180 nan 0.000 0.428 62 V N -0.294 119.746 119.914 0.209 0.000 3.074 62 V HA 0.612 4.729 4.120 -0.004 0.000 0.314 62 V C -1.071 175.106 176.094 0.138 0.000 1.117 62 V CA -0.939 61.445 62.300 0.141 0.000 1.014 62 V CB 2.301 34.169 31.823 0.077 0.000 1.057 62 V HN 0.345 nan 8.190 nan 0.000 0.438 63 D N 1.849 122.312 120.400 0.105 0.000 2.454 63 D HA 0.375 5.013 4.640 -0.004 0.000 0.225 63 D C 1.119 177.463 176.300 0.074 0.000 1.081 63 D CA -0.532 53.522 54.000 0.090 0.000 0.864 63 D CB 1.075 41.921 40.800 0.077 0.000 1.040 63 D HN 0.422 nan 8.370 nan 0.000 0.517 64 I N 2.897 123.509 120.570 0.070 0.000 2.163 64 I HA -0.241 3.927 4.170 -0.004 0.000 0.243 64 I C 2.150 178.305 176.117 0.063 0.000 1.085 64 I CA 1.166 62.504 61.300 0.062 0.000 1.347 64 I CB -1.039 36.995 38.000 0.057 0.000 1.044 64 I HN 0.591 nan 8.210 nan 0.000 0.408 65 E N 1.308 121.544 120.200 0.061 0.000 2.049 65 E HA -0.288 4.060 4.350 -0.004 0.000 0.198 65 E C 2.064 178.700 176.600 0.060 0.000 1.007 65 E CA 1.888 58.323 56.400 0.058 0.000 0.809 65 E CB -0.059 29.670 29.700 0.049 0.000 0.749 65 E HN 0.317 nan 8.360 nan 0.000 0.450 66 E N 0.529 120.763 120.200 0.057 0.000 2.038 66 E HA -0.152 4.196 4.350 -0.004 0.000 0.195 66 E C 2.060 178.697 176.600 0.062 0.000 1.000 66 E CA 1.423 57.857 56.400 0.056 0.000 0.803 66 E CB -0.301 29.430 29.700 0.053 0.000 0.750 66 E HN 0.417 nan 8.360 nan 0.000 0.448 67 I N 0.257 120.865 120.570 0.064 0.000 2.208 67 I HA -0.328 3.839 4.170 -0.004 0.000 0.245 67 I C 2.137 178.297 176.117 0.072 0.000 1.097 67 I CA 1.542 62.882 61.300 0.066 0.000 1.363 67 I CB -0.332 37.707 38.000 0.065 0.000 1.051 67 I HN 0.145 nan 8.210 nan 0.000 0.413 68 T N 0.262 114.861 114.554 0.075 0.000 2.668 68 T HA -0.139 4.208 4.350 -0.004 0.000 0.262 68 T C 2.025 176.786 174.700 0.101 0.000 1.045 68 T CA 1.094 63.246 62.100 0.087 0.000 1.152 68 T CB -0.259 68.663 68.868 0.091 0.000 0.864 68 T HN 0.254 nan 8.240 nan 0.000 0.419 69 R N 1.254 121.811 120.500 0.095 0.000 2.096 69 R HA -0.108 4.230 4.340 -0.004 0.000 0.240 69 R C 2.378 178.737 176.300 0.098 0.000 1.139 69 R CA 1.574 57.734 56.100 0.101 0.000 0.952 69 R CB -0.603 29.742 30.300 0.075 0.000 0.854 69 R HN 0.369 nan 8.270 nan 0.000 0.436 70 N N -0.055 118.693 118.700 0.080 0.000 2.104 70 N HA -0.113 4.624 4.740 -0.004 0.000 0.190 70 N C 1.766 177.324 175.510 0.080 0.000 1.024 70 N CA 1.657 54.751 53.050 0.073 0.000 0.853 70 N CB -0.636 37.888 38.487 0.062 0.000 1.008 70 N HN 0.191 nan 8.380 nan 0.000 0.424 71 T N 0.654 115.258 114.554 0.083 0.000 2.746 71 T HA -0.030 4.318 4.350 -0.004 0.000 0.267 71 T C 2.125 176.883 174.700 0.095 0.000 1.039 71 T CA 0.675 62.824 62.100 0.083 0.000 1.142 71 T CB -0.277 68.637 68.868 0.078 0.000 0.866 71 T HN -0.032 nan 8.240 nan 0.000 0.444 72 V N 1.095 121.080 119.914 0.119 0.000 2.307 72 V HA -0.124 3.993 4.120 -0.004 0.000 0.245 72 V C 2.661 178.854 176.094 0.165 0.000 1.045 72 V CA 1.641 64.035 62.300 0.157 0.000 1.024 72 V CB -0.507 31.450 31.823 0.224 0.000 0.651 72 V HN 0.340 nan 8.190 nan 0.000 0.449 73 R N -0.117 120.469 120.500 0.145 0.000 2.112 73 R HA -0.294 4.043 4.340 -0.004 0.000 0.242 73 R C 2.278 178.631 176.300 0.089 0.000 1.137 73 R CA 2.588 58.760 56.100 0.119 0.000 0.944 73 R CB -0.291 30.064 30.300 0.092 0.000 0.857 73 R HN 0.576 nan 8.270 nan 0.000 0.435 74 E N -0.041 120.205 120.200 0.077 0.000 2.118 74 E HA -0.192 4.155 4.350 -0.004 0.000 0.195 74 E C 1.959 178.591 176.600 0.053 0.000 0.992 74 E CA 1.582 58.018 56.400 0.059 0.000 0.804 74 E CB -0.105 29.631 29.700 0.059 0.000 0.741 74 E HN 0.374 nan 8.360 nan 0.000 0.458 75 I N -1.031 119.581 120.570 0.069 0.000 2.151 75 I HA -0.267 3.901 4.170 -0.004 0.000 0.243 75 I C 1.856 177.968 176.117 -0.009 0.000 1.080 75 I CA 1.647 62.980 61.300 0.055 0.000 1.339 75 I CB -0.009 38.048 38.000 0.095 0.000 1.039 75 I HN 0.399 nan 8.210 nan 0.000 0.409 76 G N -2.201 106.596 108.800 -0.005 0.000 3.302 76 G HA2 -0.165 3.792 3.960 -0.004 0.000 0.216 76 G HA3 -0.165 3.792 3.960 -0.004 0.000 0.216 76 G C -0.155 174.688 174.900 -0.096 0.000 1.008 76 G CA -0.641 44.400 45.100 -0.099 0.000 0.852 76 G HN 0.099 nan 8.290 nan 0.000 0.485 77 Y N 1.950 122.307 120.300 0.095 0.000 2.674 77 Y HA 0.378 4.925 4.550 -0.004 0.000 0.354 77 Y C 1.335 177.330 175.900 0.159 0.000 1.089 77 Y CA 0.721 58.910 58.100 0.148 0.000 1.444 77 Y CB 1.132 39.728 38.460 0.226 0.000 1.187 77 Y HN 0.393 nan 8.280 nan 0.000 0.523 78 V N -0.394 119.671 119.914 0.253 0.000 3.111 78 V HA 0.403 4.520 4.120 -0.004 0.000 0.343 78 V C -0.582 175.631 176.094 0.199 0.000 1.417 78 V CA -0.381 62.032 62.300 0.189 0.000 1.142 78 V CB -0.567 31.331 31.823 0.127 0.000 1.114 78 V HN 0.780 nan 8.190 nan 0.000 0.520 79 H N -0.358 118.786 119.070 0.125 0.000 3.079 79 H HA 0.456 5.009 4.556 -0.005 0.000 0.356 79 H C 1.086 176.473 175.328 0.098 0.000 1.221 79 H CA 0.340 56.440 56.048 0.087 0.000 1.185 79 H CB 2.424 32.229 29.762 0.072 0.000 1.882 79 H HN 0.077 nan 8.280 nan 0.000 0.543 80 S N 1.556 117.447 115.700 0.318 0.000 2.442 80 S HA -0.156 4.312 4.470 -0.004 0.000 0.236 80 S C 1.141 175.905 174.600 0.273 0.000 1.007 80 S CA 1.561 59.901 58.200 0.232 0.000 0.965 80 S CB -0.029 63.246 63.200 0.124 0.000 0.773 80 S HN 0.648 nan 8.310 nan 0.000 0.504 81 D N 2.479 123.107 120.400 0.380 0.000 2.149 81 D HA -0.065 4.573 4.640 -0.004 0.000 0.198 81 D C 1.754 178.103 176.300 0.081 0.000 0.990 81 D CA 1.489 55.520 54.000 0.052 0.000 0.839 81 D CB -0.355 40.227 40.800 -0.364 0.000 0.948 81 D HN 0.620 nan 8.370 nan 0.000 0.460 82 M N -1.983 117.715 119.600 0.163 0.000 2.561 82 M HA 0.302 4.779 4.480 -0.004 0.000 0.238 82 M C 1.464 177.951 176.300 0.312 0.000 1.131 82 M CA 0.632 56.072 55.300 0.233 0.000 1.046 82 M CB 0.760 33.532 32.600 0.286 0.000 1.532 82 M HN 0.070 nan 8.290 nan 0.000 0.497 83 G N 1.377 110.308 108.800 0.219 0.000 2.284 83 G HA2 -0.281 3.676 3.960 -0.004 0.000 0.230 83 G HA3 -0.281 3.676 3.960 -0.004 0.000 0.230 83 G C -0.133 174.855 174.900 0.147 0.000 1.021 83 G CA -0.244 44.948 45.100 0.153 0.000 0.619 83 G HN 0.457 nan 8.290 nan 0.000 0.510 84 F N 0.967 120.897 119.950 -0.033 0.000 2.613 84 F HA 0.633 5.157 4.527 -0.004 0.000 0.310 84 F C -1.616 174.232 175.800 0.079 0.000 1.085 84 F CA -0.604 57.328 58.000 -0.113 0.000 0.945 84 F CB 2.488 41.190 39.000 -0.498 0.000 1.298 84 F HN 0.025 nan 8.300 nan 0.000 0.455 85 D N 2.785 123.166 120.400 -0.031 0.000 2.763 85 D HA 0.435 5.073 4.640 -0.004 0.000 0.235 85 D C 0.230 176.561 176.300 0.051 0.000 1.334 85 D CA 0.044 54.099 54.000 0.091 0.000 0.950 85 D CB 1.922 42.728 40.800 0.011 0.000 1.433 85 D HN 0.663 nan 8.370 nan 0.000 0.580 86 A N 4.202 127.138 122.820 0.193 0.000 1.958 86 A HA -0.251 4.066 4.320 -0.004 0.000 0.221 86 A C 1.626 179.252 177.584 0.069 0.000 1.178 86 A CA 1.550 53.684 52.037 0.162 0.000 0.642 86 A CB -0.431 18.670 19.000 0.169 0.000 0.816 86 A HN 0.750 nan 8.150 nan 0.000 0.453 87 N N -0.103 118.620 118.700 0.040 0.000 2.250 87 N HA -0.084 4.653 4.740 -0.004 0.000 0.181 87 N C 1.469 176.965 175.510 -0.024 0.000 1.017 87 N CA 1.542 54.598 53.050 0.010 0.000 0.866 87 N CB -0.134 38.355 38.487 0.004 0.000 0.985 87 N HN 0.637 nan 8.380 nan 0.000 0.429 88 S N 0.188 115.853 115.700 -0.058 0.000 2.539 88 S HA 0.133 4.600 4.470 -0.004 0.000 0.221 88 S C 1.117 175.630 174.600 -0.145 0.000 0.987 88 S CA -0.780 57.367 58.200 -0.088 0.000 0.929 88 S CB -0.785 62.361 63.200 -0.091 0.000 0.832 88 S HN 0.423 nan 8.310 nan 0.000 0.492 89 C N 1.869 121.048 119.300 -0.203 0.000 2.500 89 C HA 0.883 5.340 4.460 -0.004 0.000 0.367 89 C C 0.817 175.720 174.990 -0.145 0.000 1.283 89 C CA -0.750 58.076 59.018 -0.319 0.000 2.456 89 C CB -0.169 27.193 27.740 -0.631 0.000 2.457 89 C HN 0.591 nan 8.230 nan 0.000 0.632 90 A N 1.573 124.322 122.820 -0.118 0.000 2.327 90 A HA 0.651 4.968 4.320 -0.004 0.000 0.283 90 A C -0.406 177.192 177.584 0.024 0.000 1.127 90 A CA -0.422 51.596 52.037 -0.032 0.000 0.810 90 A CB 0.342 19.329 19.000 -0.021 0.000 1.066 90 A HN 1.333 nan 8.150 nan 0.000 0.492 91 V N 4.152 124.087 119.914 0.035 0.000 2.409 91 V HA 0.340 4.458 4.120 -0.004 0.000 0.290 91 V C -0.396 175.728 176.094 0.048 0.000 1.017 91 V CA -0.400 61.935 62.300 0.060 0.000 0.841 91 V CB 0.986 32.845 31.823 0.060 0.000 1.003 91 V HN 0.744 nan 8.190 nan 0.000 0.426 92 L N 3.079 124.335 121.223 0.055 0.000 2.330 92 L HA 0.731 5.068 4.340 -0.004 0.000 0.271 92 L C 0.008 176.902 176.870 0.040 0.000 1.013 92 L CA -0.184 54.679 54.840 0.040 0.000 0.816 92 L CB 2.294 44.373 42.059 0.032 0.000 1.287 92 L HN 0.610 nan 8.230 nan 0.000 0.435 93 S N 1.115 116.832 115.700 0.029 0.000 2.614 93 S HA 0.677 5.144 4.470 -0.004 0.000 0.288 93 S C -0.354 174.255 174.600 0.014 0.000 1.137 93 S CA -0.469 57.746 58.200 0.026 0.000 0.992 93 S CB 1.976 65.195 63.200 0.031 0.000 1.026 93 S HN 0.677 nan 8.310 nan 0.000 0.486 94 A N 3.594 126.419 122.820 0.008 0.000 3.159 94 A HA 0.608 4.926 4.320 -0.004 0.000 0.330 94 A C -0.575 177.007 177.584 -0.003 0.000 1.032 94 A CA -0.379 51.657 52.037 -0.002 0.000 0.841 94 A CB -0.271 18.721 19.000 -0.013 0.000 1.093 94 A HN 0.750 nan 8.150 nan 0.000 0.478 95 I N 1.550 122.119 120.570 -0.001 0.000 2.330 95 I HA 0.535 4.702 4.170 -0.004 0.000 0.289 95 I C 0.937 177.045 176.117 -0.015 0.000 1.001 95 I CA -0.322 60.973 61.300 -0.008 0.000 1.193 95 I CB 1.851 39.846 38.000 -0.009 0.000 1.345 95 I HN 0.478 nan 8.210 nan 0.000 0.461 96 G N 4.994 113.783 108.800 -0.019 0.000 2.753 96 G HA2 0.596 4.554 3.960 -0.004 0.000 0.285 96 G HA3 0.596 4.554 3.960 -0.004 0.000 0.285 96 G C -0.789 174.092 174.900 -0.031 0.000 1.344 96 G CA -0.648 44.440 45.100 -0.021 0.000 1.050 96 G HN 0.427 nan 8.290 nan 0.000 0.532 97 K N -0.339 120.042 120.400 -0.031 0.000 2.123 97 K HA 0.310 4.627 4.320 -0.004 0.000 0.248 97 K C 0.187 176.768 176.600 -0.032 0.000 0.969 97 K CA -0.462 55.802 56.287 -0.038 0.000 0.882 97 K CB 1.677 34.153 32.500 -0.040 0.000 1.080 97 K HN 0.535 nan 8.250 nan 0.000 0.441 98 Q N 1.292 121.071 119.800 -0.035 0.000 2.337 98 Q HA 0.004 4.341 4.340 -0.004 0.000 0.270 98 Q C -0.509 175.477 176.000 -0.024 0.000 1.002 98 Q CA 0.002 55.787 55.803 -0.029 0.000 0.888 98 Q CB 0.844 29.564 28.738 -0.031 0.000 1.222 98 Q HN 0.590 nan 8.270 nan 0.000 0.400 99 S N 5.176 120.863 115.700 -0.021 0.000 2.525 99 S HA 0.096 4.563 4.470 -0.004 0.000 0.285 99 S C -1.547 173.043 174.600 -0.017 0.000 1.283 99 S CA -1.063 57.127 58.200 -0.018 0.000 1.072 99 S CB 0.736 63.926 63.200 -0.016 0.000 0.867 99 S HN 0.637 nan 8.310 nan 0.000 0.492 100 P HA -0.065 nan 4.420 nan 0.000 0.220 100 P C 0.641 177.932 177.300 -0.014 0.000 1.148 100 P CA 0.975 64.066 63.100 -0.015 0.000 0.803 100 P CB 0.013 31.705 31.700 -0.014 0.000 0.782 101 D N -0.241 120.152 120.400 -0.013 0.000 2.144 101 D HA -0.099 4.539 4.640 -0.004 0.000 0.199 101 D C 2.076 178.369 176.300 -0.012 0.000 0.984 101 D CA 0.896 54.889 54.000 -0.012 0.000 0.834 101 D CB -0.552 40.242 40.800 -0.010 0.000 0.955 101 D HN 0.239 nan 8.370 nan 0.000 0.465 102 I N 0.342 120.904 120.570 -0.013 0.000 2.277 102 I HA -0.174 3.993 4.170 -0.004 0.000 0.243 102 I C 2.292 178.402 176.117 -0.012 0.000 1.094 102 I CA 0.502 61.795 61.300 -0.012 0.000 1.393 102 I CB -0.289 37.703 38.000 -0.014 0.000 1.078 102 I HN 0.018 nan 8.210 nan 0.000 0.417 103 N N 1.484 120.175 118.700 -0.014 0.000 2.132 103 N HA -0.278 4.459 4.740 -0.004 0.000 0.191 103 N C 1.874 177.372 175.510 -0.019 0.000 1.015 103 N CA 1.907 54.949 53.050 -0.015 0.000 0.864 103 N CB 0.002 38.479 38.487 -0.016 0.000 1.006 103 N HN 0.555 nan 8.380 nan 0.000 0.430 104 Q N -0.887 118.901 119.800 -0.020 0.000 2.226 104 Q HA -0.037 4.301 4.340 -0.004 0.000 0.204 104 Q C 1.907 177.890 176.000 -0.027 0.000 0.975 104 Q CA 1.502 57.291 55.803 -0.024 0.000 0.866 104 Q CB -0.377 28.349 28.738 -0.019 0.000 0.915 104 Q HN 0.249 nan 8.270 nan 0.000 0.440 105 G N 0.418 109.206 108.800 -0.020 0.000 2.683 105 G HA2 0.060 4.017 3.960 -0.004 0.000 0.213 105 G HA3 0.060 4.017 3.960 -0.004 0.000 0.213 105 G C 1.290 176.178 174.900 -0.021 0.000 1.142 105 G CA 0.216 45.305 45.100 -0.018 0.000 0.793 105 G HN 0.196 nan 8.290 nan 0.000 0.534 106 V N 0.565 120.467 119.914 -0.019 0.000 2.391 106 V HA 0.084 4.201 4.120 -0.004 0.000 0.237 106 V C 0.377 176.426 176.094 -0.076 0.000 1.046 106 V CA 0.885 63.182 62.300 -0.005 0.000 1.053 106 V CB 0.032 31.872 31.823 0.030 0.000 0.704 106 V HN 0.147 nan 8.190 nan 0.000 0.475 107 D N 1.236 121.595 120.400 -0.069 0.000 2.428 107 D HA 0.398 5.036 4.640 -0.004 0.000 0.221 107 D C 0.042 176.272 176.300 -0.117 0.000 1.123 107 D CA 0.052 53.980 54.000 -0.120 0.000 0.869 107 D CB 0.910 41.679 40.800 -0.052 0.000 1.032 107 D HN 0.280 nan 8.370 nan 0.000 0.506 108 R N 0.519 120.921 120.500 -0.162 0.000 2.810 108 R HA 0.624 4.962 4.340 -0.004 0.000 0.245 108 R C 1.384 177.622 176.300 -0.104 0.000 1.168 108 R CA -0.750 55.282 56.100 -0.112 0.000 1.096 108 R CB 0.667 30.904 30.300 -0.106 0.000 1.259 108 R HN 0.280 nan 8.270 nan 0.000 0.518 109 A N 0.567 123.344 122.820 -0.071 0.000 1.859 109 A HA -0.197 4.120 4.320 -0.004 0.000 0.218 109 A C 0.670 178.214 177.584 -0.065 0.000 1.209 109 A CA 1.884 53.887 52.037 -0.056 0.000 0.639 109 A CB -0.747 18.229 19.000 -0.040 0.000 0.835 109 A HN 0.697 nan 8.150 nan 0.000 0.450 110 D N -0.838 119.521 120.400 -0.069 0.000 2.343 110 D HA 0.299 4.937 4.640 -0.004 0.000 0.255 110 D C -1.822 174.408 176.300 -0.117 0.000 1.187 110 D CA -2.176 51.784 54.000 -0.068 0.000 0.875 110 D CB 1.125 41.895 40.800 -0.050 0.000 1.136 110 D HN -0.018 nan 8.370 nan 0.000 0.469 111 P HA -0.128 nan 4.420 nan 0.000 0.216 111 P C 1.394 178.584 177.300 -0.183 0.000 1.150 111 P CA 0.507 63.510 63.100 -0.163 0.000 0.837 111 P CB 0.262 31.945 31.700 -0.028 0.000 0.786 112 L N 0.411 121.602 121.223 -0.053 0.000 2.046 112 L HA -0.164 4.174 4.340 -0.004 0.000 0.208 112 L C 2.364 179.216 176.870 -0.030 0.000 1.077 112 L CA 1.899 56.747 54.840 0.013 0.000 0.747 112 L CB -2.200 39.875 42.059 0.026 0.000 0.896 112 L HN 0.206 nan 8.230 nan 0.000 0.432 113 E N 0.065 120.217 120.200 -0.080 0.000 2.338 113 E HA -0.168 4.179 4.350 -0.004 0.000 0.197 113 E C 0.534 177.049 176.600 -0.141 0.000 1.007 113 E CA -0.016 56.339 56.400 -0.074 0.000 0.849 113 E CB -0.173 29.488 29.700 -0.065 0.000 0.774 113 E HN 0.520 nan 8.360 nan 0.000 0.506 114 Q N 1.290 120.880 119.800 -0.349 0.000 2.368 114 Q HA 0.044 4.381 4.340 -0.004 0.000 0.331 114 Q C 0.259 176.132 176.000 -0.212 0.000 1.086 114 Q CA 0.403 55.857 55.803 -0.583 0.000 1.031 114 Q CB 0.717 28.416 28.738 -1.732 0.000 1.125 114 Q HN 0.347 nan 8.270 nan 0.000 0.389 115 G N 1.114 109.871 108.800 -0.072 0.000 2.504 115 G HA2 0.502 4.460 3.960 -0.004 0.000 0.288 115 G HA3 0.502 4.460 3.960 -0.004 0.000 0.288 115 G C -0.584 174.387 174.900 0.119 0.000 1.182 115 G CA -0.349 44.786 45.100 0.059 0.000 0.894 115 G HN 0.777 nan 8.290 nan 0.000 0.521 116 A N -0.375 122.496 122.820 0.085 0.000 2.531 116 A HA 0.455 4.772 4.320 -0.004 0.000 0.236 116 A C 1.760 179.336 177.584 -0.014 0.000 1.062 116 A CA 0.613 52.645 52.037 -0.007 0.000 0.760 116 A CB 0.249 19.251 19.000 0.004 0.000 0.995 116 A HN 1.384 nan 8.150 nan 0.000 0.501 117 G N 0.277 109.039 108.800 -0.064 0.000 2.509 117 G HA2 0.204 4.162 3.960 -0.004 0.000 0.218 117 G HA3 0.204 4.162 3.960 -0.004 0.000 0.218 117 G C 0.345 175.220 174.900 -0.043 0.000 1.124 117 G CA 1.327 46.397 45.100 -0.050 0.000 0.776 117 G HN 0.881 nan 8.290 nan 0.000 0.547 118 D N -2.439 117.935 120.400 -0.045 0.000 2.725 118 D HA 0.172 4.809 4.640 -0.004 0.000 0.292 118 D C -0.637 175.669 176.300 0.011 0.000 1.288 118 D CA -0.644 53.344 54.000 -0.019 0.000 0.784 118 D CB 0.241 41.023 40.800 -0.030 0.000 1.308 118 D HN 0.180 nan 8.370 nan 0.000 0.429 119 Q N 0.367 120.182 119.800 0.025 0.000 2.256 119 Q HA 0.693 5.030 4.340 -0.004 0.000 0.232 119 Q C 0.148 176.178 176.000 0.049 0.000 0.965 119 Q CA -0.480 55.355 55.803 0.052 0.000 0.908 119 Q CB 1.652 30.410 28.738 0.033 0.000 1.209 119 Q HN 0.633 nan 8.270 nan 0.000 0.489 120 G N 0.246 109.087 108.800 0.068 0.000 2.361 120 G HA2 0.309 4.266 3.960 -0.004 0.000 0.305 120 G HA3 0.309 4.266 3.960 -0.004 0.000 0.305 120 G C -1.654 173.282 174.900 0.059 0.000 1.367 120 G CA -0.550 44.581 45.100 0.052 0.000 0.951 120 G HN 0.980 nan 8.290 nan 0.000 0.615 121 L N -1.779 119.449 121.223 0.008 0.000 2.370 121 L HA 1.006 5.343 4.340 -0.004 0.000 0.266 121 L C 0.020 176.831 176.870 -0.098 0.000 1.002 121 L CA -1.293 53.500 54.840 -0.078 0.000 0.818 121 L CB 2.247 44.203 42.059 -0.172 0.000 1.325 121 L HN 0.736 nan 8.230 nan 0.000 0.418 122 M N 1.303 120.802 119.600 -0.168 0.000 2.518 122 M HA 0.556 5.033 4.480 -0.004 0.000 0.300 122 M C -1.677 174.490 176.300 -0.222 0.000 1.175 122 M CA -0.362 54.877 55.300 -0.102 0.000 0.890 122 M CB 1.586 34.209 32.600 0.037 0.000 1.710 122 M HN 0.602 nan 8.290 nan 0.000 0.453 123 F N 0.423 120.406 119.950 0.055 0.000 2.467 123 F HA 0.731 5.253 4.527 -0.008 0.000 0.336 123 F C 0.849 176.733 175.800 0.140 0.000 1.123 123 F CA -0.521 57.520 58.000 0.068 0.000 0.964 123 F CB 2.316 41.345 39.000 0.047 0.000 1.136 123 F HN 0.813 nan 8.300 nan 0.000 0.447 124 G N 2.160 111.143 108.800 0.305 0.000 2.434 124 G HA2 0.521 4.479 3.960 -0.004 0.000 0.330 124 G HA3 0.521 4.479 3.960 -0.004 0.000 0.330 124 G C -2.411 172.550 174.900 0.101 0.000 1.155 124 G CA -0.440 44.784 45.100 0.207 0.000 0.917 124 G HN 0.535 nan 8.290 nan 0.000 0.493 125 Y N -0.369 119.758 120.300 -0.288 0.000 2.558 125 Y HA 0.621 5.170 4.550 -0.002 0.000 0.333 125 Y C -0.686 175.049 175.900 -0.275 0.000 1.125 125 Y CA -0.669 57.132 58.100 -0.498 0.000 1.039 125 Y CB 2.039 39.781 38.460 -1.197 0.000 1.331 125 Y HN 0.988 nan 8.280 nan 0.000 0.456 126 A N 2.593 124.883 122.820 -0.885 0.000 2.574 126 A HA 0.767 5.085 4.320 -0.004 0.000 0.297 126 A C -1.373 175.772 177.584 -0.732 0.000 1.062 126 A CA -0.296 51.404 52.037 -0.563 0.000 0.686 126 A CB 1.967 20.798 19.000 -0.282 0.000 1.285 126 A HN 0.786 nan 8.150 nan 0.000 0.403 127 T N 0.103 114.424 114.554 -0.388 0.000 2.982 127 T HA 0.416 4.764 4.350 -0.004 0.000 0.321 127 T C -0.114 174.514 174.700 -0.121 0.000 1.229 127 T CA -0.105 61.830 62.100 -0.274 0.000 1.044 127 T CB 0.839 69.573 68.868 -0.224 0.000 1.184 127 T HN 1.003 nan 8.240 nan 0.000 0.477 128 N N 2.675 121.323 118.700 -0.087 0.000 2.434 128 N HA 0.038 4.775 4.740 -0.004 0.000 0.196 128 N C 1.007 176.511 175.510 -0.009 0.000 1.183 128 N CA 0.170 53.195 53.050 -0.041 0.000 0.849 128 N CB -0.081 38.386 38.487 -0.033 0.000 0.992 128 N HN 0.780 nan 8.380 nan 0.000 0.460 129 E N -0.199 119.996 120.200 -0.008 0.000 2.265 129 E HA -0.097 4.251 4.350 -0.004 0.000 0.196 129 E C -0.242 176.393 176.600 0.058 0.000 0.996 129 E CA 1.032 57.450 56.400 0.029 0.000 0.832 129 E CB 0.172 29.887 29.700 0.026 0.000 0.756 129 E HN 0.615 nan 8.360 nan 0.000 0.491 130 T N -3.694 110.885 114.554 0.041 0.000 2.853 130 T HA 0.130 4.477 4.350 -0.004 0.000 0.311 130 T C 0.023 174.740 174.700 0.028 0.000 1.307 130 T CA -0.765 61.366 62.100 0.052 0.000 1.019 130 T CB 1.380 70.277 68.868 0.049 0.000 1.264 130 T HN -0.276 nan 8.240 nan 0.000 0.497 131 D N 0.934 121.351 120.400 0.028 0.000 2.149 131 D HA -0.138 4.500 4.640 -0.004 0.000 0.194 131 D C 2.071 178.374 176.300 0.004 0.000 1.001 131 D CA 2.090 56.098 54.000 0.013 0.000 0.849 131 D CB -0.465 40.342 40.800 0.011 0.000 0.939 131 D HN 0.682 nan 8.370 nan 0.000 0.449 132 V N -1.228 118.690 119.914 0.008 0.000 3.602 132 V HA 0.064 4.182 4.120 -0.004 0.000 0.289 132 V C 0.440 176.549 176.094 0.024 0.000 1.265 132 V CA -0.172 62.133 62.300 0.009 0.000 1.202 132 V CB -0.793 31.035 31.823 0.008 0.000 1.012 132 V HN 0.091 nan 8.190 nan 0.000 0.431 133 L N -1.779 119.451 121.223 0.011 0.000 3.839 133 L HA -0.185 4.153 4.340 -0.004 0.000 0.416 133 L C 0.201 177.086 176.870 0.026 0.000 1.195 133 L CA 1.346 56.183 54.840 -0.006 0.000 0.946 133 L CB -2.265 39.773 42.059 -0.034 0.000 1.891 133 L HN 0.526 nan 8.230 nan 0.000 0.963 134 M N -0.636 119.008 119.600 0.074 0.000 2.644 134 M HA 0.572 5.050 4.480 -0.004 0.000 0.316 134 M C -1.937 174.439 176.300 0.126 0.000 1.200 134 M CA -2.234 53.163 55.300 0.162 0.000 0.944 134 M CB 1.577 34.290 32.600 0.189 0.000 1.691 134 M HN -0.247 nan 8.290 nan 0.000 0.471 135 P HA 0.203 nan 4.420 nan 0.000 0.272 135 P C -0.244 177.071 177.300 0.026 0.000 1.230 135 P CA -0.015 63.142 63.100 0.094 0.000 0.788 135 P CB 0.437 32.208 31.700 0.118 0.000 0.949 136 A N 3.606 126.385 122.820 -0.068 0.000 1.855 136 A HA 0.025 4.342 4.320 -0.004 0.000 0.213 136 A C -0.574 176.897 177.584 -0.189 0.000 1.195 136 A CA 1.441 53.400 52.037 -0.130 0.000 0.610 136 A CB -2.330 16.567 19.000 -0.172 0.000 0.837 136 A HN 0.417 nan 8.150 nan 0.000 0.444 137 P HA -0.200 nan 4.420 nan 0.000 0.216 137 P C 1.503 178.926 177.300 0.205 0.000 1.157 137 P CA 1.292 64.352 63.100 -0.066 0.000 0.880 137 P CB -0.079 31.721 31.700 0.166 0.000 0.791 138 I N -0.600 120.050 120.570 0.134 0.000 2.394 138 I HA -0.183 3.984 4.170 -0.004 0.000 0.251 138 I C 1.969 178.114 176.117 0.047 0.000 1.136 138 I CA 1.956 63.296 61.300 0.067 0.000 1.425 138 I CB -1.255 36.814 38.000 0.114 0.000 1.079 138 I HN 0.015 nan 8.210 nan 0.000 0.425 139 T N -1.727 112.865 114.554 0.063 0.000 2.708 139 T HA -0.243 4.105 4.350 -0.004 0.000 0.266 139 T C 1.932 176.606 174.700 -0.044 0.000 1.037 139 T CA 1.684 63.778 62.100 -0.010 0.000 1.146 139 T CB -1.048 67.689 68.868 -0.218 0.000 0.865 139 T HN 0.348 nan 8.240 nan 0.000 0.435 140 Y N 1.934 122.403 120.300 0.281 0.000 2.314 140 Y HA 0.393 4.940 4.550 -0.005 0.000 0.293 140 Y C 3.032 179.089 175.900 0.261 0.000 1.129 140 Y CA -0.033 58.257 58.100 0.317 0.000 1.201 140 Y CB -1.007 37.749 38.460 0.494 0.000 0.999 140 Y HN 0.344 nan 8.280 nan 0.000 0.541 141 A N -0.467 122.558 122.820 0.341 0.000 1.902 141 A HA -0.203 4.114 4.320 -0.004 0.000 0.217 141 A C 1.962 179.673 177.584 0.212 0.000 1.181 141 A CA 1.776 53.950 52.037 0.229 0.000 0.623 141 A CB -0.823 18.253 19.000 0.127 0.000 0.818 141 A HN 0.427 nan 8.150 nan 0.000 0.443 142 H N 0.012 119.210 119.070 0.212 0.000 2.319 142 H HA -0.074 4.479 4.556 -0.005 0.000 0.299 142 H C 2.303 177.735 175.328 0.174 0.000 1.092 142 H CA 1.796 57.975 56.048 0.219 0.000 1.302 142 H CB -0.302 29.572 29.762 0.186 0.000 1.373 142 H HN 0.500 nan 8.280 nan 0.000 0.497 143 R N 0.173 120.835 120.500 0.270 0.000 2.117 143 R HA -0.128 4.210 4.340 -0.004 0.000 0.243 143 R C 2.627 179.023 176.300 0.160 0.000 1.143 143 R CA 1.082 57.282 56.100 0.167 0.000 0.968 143 R CB -0.386 30.033 30.300 0.198 0.000 0.863 143 R HN 0.249 nan 8.270 nan 0.000 0.444 144 L N 0.420 121.771 121.223 0.214 0.000 1.994 144 L HA -0.175 4.162 4.340 -0.004 0.000 0.208 144 L C 2.582 179.551 176.870 0.165 0.000 1.071 144 L CA 1.308 56.258 54.840 0.184 0.000 0.745 144 L CB -0.646 41.536 42.059 0.205 0.000 0.892 144 L HN 0.124 nan 8.230 nan 0.000 0.431 145 V N -3.219 116.827 119.914 0.220 0.000 2.515 145 V HA -0.268 3.849 4.120 -0.004 0.000 0.250 145 V C 2.212 178.440 176.094 0.223 0.000 1.058 145 V CA 1.552 64.004 62.300 0.254 0.000 1.064 145 V CB -0.855 31.176 31.823 0.347 0.000 0.675 145 V HN 0.486 nan 8.190 nan 0.000 0.461 146 Q N 0.407 120.262 119.800 0.091 0.000 2.119 146 Q HA -0.235 4.102 4.340 -0.004 0.000 0.201 146 Q C 2.448 178.366 176.000 -0.137 0.000 0.972 146 Q CA 2.013 57.645 55.803 -0.286 0.000 0.847 146 Q CB -0.070 28.373 28.738 -0.491 0.000 0.903 146 Q HN 0.675 nan 8.270 nan 0.000 0.433 147 R N 0.406 120.884 120.500 -0.037 0.000 2.066 147 R HA -0.151 4.186 4.340 -0.004 0.000 0.232 147 R C 2.221 178.507 176.300 -0.025 0.000 1.131 147 R CA 1.856 57.940 56.100 -0.027 0.000 0.955 147 R CB -0.562 29.745 30.300 0.013 0.000 0.851 147 R HN 0.219 nan 8.270 nan 0.000 0.432 148 Q N 0.276 120.081 119.800 0.008 0.000 2.112 148 Q HA -0.181 4.157 4.340 -0.004 0.000 0.206 148 Q C 1.736 177.716 176.000 -0.034 0.000 0.987 148 Q CA 2.314 58.111 55.803 -0.010 0.000 0.858 148 Q CB -0.311 28.449 28.738 0.037 0.000 0.905 148 Q HN 0.469 nan 8.270 nan 0.000 0.420 149 A N 0.760 123.581 122.820 0.002 0.000 1.930 149 A HA -0.199 4.118 4.320 -0.004 0.000 0.217 149 A C 1.883 179.441 177.584 -0.043 0.000 1.175 149 A CA 1.669 53.707 52.037 0.002 0.000 0.627 149 A CB -0.511 18.541 19.000 0.088 0.000 0.815 149 A HN 0.635 nan 8.150 nan 0.000 0.443 150 E N -0.418 119.745 120.200 -0.062 0.000 2.158 150 E HA -0.072 4.275 4.350 -0.004 0.000 0.191 150 E C 1.621 178.176 176.600 -0.076 0.000 0.982 150 E CA 1.217 57.575 56.400 -0.070 0.000 0.823 150 E CB -0.256 29.397 29.700 -0.079 0.000 0.766 150 E HN 0.230 nan 8.360 nan 0.000 0.468 151 V N 0.568 120.430 119.914 -0.087 0.000 2.970 151 V HA -0.044 4.073 4.120 -0.004 0.000 0.260 151 V C 2.292 178.296 176.094 -0.150 0.000 1.100 151 V CA 1.849 64.084 62.300 -0.110 0.000 1.122 151 V CB -0.437 31.316 31.823 -0.117 0.000 0.721 151 V HN 0.338 nan 8.190 nan 0.000 0.483 152 R N -0.287 120.126 120.500 -0.146 0.000 2.066 152 R HA -0.044 4.294 4.340 -0.004 0.000 0.224 152 R C 2.394 178.621 176.300 -0.121 0.000 1.122 152 R CA 1.371 57.369 56.100 -0.170 0.000 0.974 152 R CB -0.191 30.015 30.300 -0.157 0.000 0.871 152 R HN 0.407 nan 8.270 nan 0.000 0.435 153 K N 1.039 121.387 120.400 -0.087 0.000 2.057 153 K HA -0.122 4.195 4.320 -0.004 0.000 0.207 153 K C 1.663 178.229 176.600 -0.057 0.000 1.049 153 K CA 1.767 58.016 56.287 -0.062 0.000 0.931 153 K CB -0.188 32.285 32.500 -0.044 0.000 0.714 153 K HN 0.326 nan 8.250 nan 0.000 0.440 154 N N -0.069 118.594 118.700 -0.062 0.000 2.573 154 N HA -0.054 4.684 4.740 -0.004 0.000 0.187 154 N C 0.949 176.425 175.510 -0.056 0.000 1.107 154 N CA 1.249 54.267 53.050 -0.053 0.000 0.918 154 N CB 0.017 38.472 38.487 -0.052 0.000 0.966 154 N HN 0.270 nan 8.380 nan 0.000 0.448 155 G N -1.626 107.130 108.800 -0.073 0.000 2.159 155 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.256 155 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.256 155 G C 0.960 175.811 174.900 -0.081 0.000 0.977 155 G CA 0.767 45.824 45.100 -0.072 0.000 0.652 155 G HN 0.398 nan 8.290 nan 0.000 0.531 156 T N 0.107 114.604 114.554 -0.096 0.000 2.708 156 T HA 0.074 4.422 4.350 -0.004 0.000 0.266 156 T C 1.281 175.899 174.700 -0.137 0.000 1.037 156 T CA 1.331 63.377 62.100 -0.091 0.000 1.146 156 T CB -0.048 68.766 68.868 -0.089 0.000 0.865 156 T HN 0.361 nan 8.240 nan 0.000 0.435 157 L N 2.350 123.413 121.223 -0.267 0.000 2.502 157 L HA 0.270 4.607 4.340 -0.004 0.000 0.247 157 L C -1.687 174.816 176.870 -0.612 0.000 1.180 157 L CA -1.699 52.805 54.840 -0.560 0.000 0.956 157 L CB 1.541 43.118 42.059 -0.803 0.000 1.282 157 L HN 0.014 nan 8.230 nan 0.000 0.470 158 P HA -0.184 nan 4.420 nan 0.000 0.221 158 P C 1.098 178.330 177.300 -0.113 0.000 1.145 158 P CA 1.319 64.321 63.100 -0.162 0.000 0.795 158 P CB -0.022 31.665 31.700 -0.022 0.000 0.775 159 W N -0.822 120.469 121.300 -0.014 0.000 3.256 159 W HA 0.271 4.928 4.660 -0.005 0.000 0.269 159 W C 0.035 176.554 176.519 0.000 0.000 1.310 159 W CA -0.574 56.768 57.345 -0.005 0.000 1.673 159 W CB -1.069 28.393 29.460 0.003 0.000 1.115 159 W HN -0.192 nan 8.180 nan 0.000 0.686 160 L N 2.277 123.294 121.223 -0.343 0.000 2.371 160 L HA 0.342 4.679 4.340 -0.004 0.000 0.272 160 L C 0.415 177.201 176.870 -0.139 0.000 1.124 160 L CA -0.193 54.485 54.840 -0.270 0.000 0.816 160 L CB 0.600 42.401 42.059 -0.429 0.000 1.129 160 L HN -0.240 nan 8.230 nan 0.000 0.448 161 R N 2.457 122.883 120.500 -0.122 0.000 2.856 161 R HA 0.348 4.685 4.340 -0.004 0.000 0.258 161 R C -1.712 174.460 176.300 -0.213 0.000 1.066 161 R CA -1.460 54.537 56.100 -0.172 0.000 1.045 161 R CB 0.905 31.111 30.300 -0.156 0.000 1.178 161 R HN 0.206 nan 8.270 nan 0.000 0.499 162 P HA -0.132 nan 4.420 nan 0.000 0.215 162 P C -0.439 176.813 177.300 -0.080 0.000 1.153 162 P CA 1.175 64.102 63.100 -0.287 0.000 0.853 162 P CB 0.086 31.393 31.700 -0.655 0.000 0.788 163 D N -0.065 120.330 120.400 -0.009 0.000 2.417 163 D HA 0.371 5.009 4.640 -0.004 0.000 0.250 163 D C -0.391 175.977 176.300 0.112 0.000 1.166 163 D CA 0.378 54.458 54.000 0.134 0.000 0.881 163 D CB -0.004 40.935 40.800 0.232 0.000 1.164 163 D HN 0.056 nan 8.370 nan 0.000 0.467 164 A N 3.354 126.318 122.820 0.239 0.000 2.605 164 A HA 0.632 4.949 4.320 -0.004 0.000 0.294 164 A C -1.084 176.669 177.584 0.283 0.000 1.062 164 A CA -0.866 51.333 52.037 0.270 0.000 0.682 164 A CB 1.362 20.462 19.000 0.166 0.000 1.278 164 A HN 0.451 nan 8.150 nan 0.000 0.410 165 K N 0.355 120.920 120.400 0.275 0.000 2.502 165 K HA 0.728 5.046 4.320 -0.004 0.000 0.257 165 K C -0.942 175.764 176.600 0.177 0.000 0.938 165 K CA -0.475 55.931 56.287 0.197 0.000 0.819 165 K CB 2.379 34.986 32.500 0.177 0.000 1.333 165 K HN 0.999 nan 8.250 nan 0.000 0.434 166 S N 1.501 117.288 115.700 0.144 0.000 2.538 166 S HA 0.427 4.895 4.470 -0.004 0.000 0.288 166 S C -1.211 173.460 174.600 0.119 0.000 1.108 166 S CA -0.731 57.559 58.200 0.149 0.000 0.971 166 S CB 1.931 65.235 63.200 0.173 0.000 1.041 166 S HN 0.611 nan 8.310 nan 0.000 0.483 167 Q N 2.237 122.110 119.800 0.122 0.000 2.305 167 Q HA 0.712 5.050 4.340 -0.004 0.000 0.271 167 Q C -1.967 174.102 176.000 0.114 0.000 1.046 167 Q CA -0.746 55.114 55.803 0.095 0.000 0.798 167 Q CB 2.069 30.832 28.738 0.043 0.000 1.286 167 Q HN 0.748 nan 8.270 nan 0.000 0.435 168 V N 1.910 121.904 119.914 0.133 0.000 2.841 168 V HA 0.637 4.754 4.120 -0.004 0.000 0.310 168 V C -0.568 175.618 176.094 0.153 0.000 1.090 168 V CA -0.743 61.625 62.300 0.114 0.000 0.930 168 V CB 1.973 33.897 31.823 0.168 0.000 1.014 168 V HN 0.874 nan 8.190 nan 0.000 0.425 169 T N 1.480 116.057 114.554 0.038 0.000 2.840 169 T HA 0.755 5.103 4.350 -0.004 0.000 0.287 169 T C -1.005 173.709 174.700 0.024 0.000 0.991 169 T CA -0.283 61.889 62.100 0.121 0.000 0.964 169 T CB 0.711 69.605 68.868 0.043 0.000 0.954 169 T HN 0.182 nan 8.240 nan 0.000 0.438 170 F N 1.865 121.848 119.950 0.054 0.000 2.378 170 F HA 0.505 5.028 4.527 -0.005 0.000 0.325 170 F C 1.010 176.735 175.800 -0.126 0.000 1.097 170 F CA -0.841 57.091 58.000 -0.112 0.000 1.079 170 F CB 1.434 40.299 39.000 -0.225 0.000 1.240 170 F HN 0.532 nan 8.300 nan 0.000 0.519 171 Q N 1.238 120.958 119.800 -0.132 0.000 2.303 171 Q HA 0.314 4.651 4.340 -0.004 0.000 0.257 171 Q C -1.728 174.103 176.000 -0.281 0.000 0.941 171 Q CA -0.346 55.370 55.803 -0.145 0.000 0.931 171 Q CB 1.155 29.800 28.738 -0.156 0.000 1.215 171 Q HN 0.523 nan 8.270 nan 0.000 0.437 172 Y N 1.587 121.710 120.300 -0.295 0.000 2.345 172 Y HA 0.262 4.810 4.550 -0.004 0.000 0.331 172 Y C -0.541 175.230 175.900 -0.216 0.000 0.959 172 Y CA -0.831 57.060 58.100 -0.348 0.000 1.204 172 Y CB 1.373 39.423 38.460 -0.682 0.000 1.135 172 Y HN 0.572 nan 8.280 nan 0.000 0.477 173 D N 1.919 122.336 120.400 0.028 0.000 2.619 173 D HA 0.251 4.889 4.640 -0.004 0.000 0.241 173 D C -0.100 176.244 176.300 0.074 0.000 1.087 173 D CA -0.362 53.672 54.000 0.057 0.000 0.851 173 D CB 1.345 42.153 40.800 0.014 0.000 1.474 173 D HN 0.508 nan 8.370 nan 0.000 0.478 174 D N 2.589 123.040 120.400 0.085 0.000 3.012 174 D HA -0.174 4.464 4.640 -0.004 0.000 0.222 174 D C 1.020 177.372 176.300 0.087 0.000 1.167 174 D CA 2.414 56.455 54.000 0.069 0.000 0.854 174 D CB -1.171 39.657 40.800 0.046 0.000 1.107 174 D HN 1.005 nan 8.370 nan 0.000 0.421 175 G N -1.465 107.420 108.800 0.143 0.000 2.184 175 G HA2 -0.339 3.618 3.960 -0.004 0.000 0.264 175 G HA3 -0.339 3.618 3.960 -0.004 0.000 0.264 175 G C 0.386 175.418 174.900 0.221 0.000 0.975 175 G CA 1.024 46.224 45.100 0.166 0.000 0.642 175 G HN 0.489 nan 8.290 nan 0.000 0.536 176 K N -0.486 120.012 120.400 0.163 0.000 2.352 176 K HA 0.763 5.080 4.320 -0.004 0.000 0.240 176 K C 0.289 176.795 176.600 -0.157 0.000 1.017 176 K CA -1.437 54.891 56.287 0.068 0.000 0.851 176 K CB 0.940 33.456 32.500 0.027 0.000 1.261 176 K HN 0.122 nan 8.250 nan 0.000 0.451 177 I N 1.150 121.486 120.570 -0.390 0.000 2.496 177 I HA 0.014 4.181 4.170 -0.004 0.000 0.285 177 I C 1.442 177.306 176.117 -0.421 0.000 1.080 177 I CA -0.027 60.850 61.300 -0.705 0.000 1.404 177 I CB 0.559 38.024 38.000 -0.892 0.000 1.403 177 I HN 0.432 nan 8.210 nan 0.000 0.539 178 V N 2.154 121.829 119.914 -0.398 0.000 3.570 178 V HA 0.783 4.900 4.120 -0.004 0.000 0.257 178 V C 0.688 176.655 176.094 -0.211 0.000 1.272 178 V CA 0.767 62.947 62.300 -0.200 0.000 1.079 178 V CB -0.168 31.587 31.823 -0.114 0.000 0.829 178 V HN 0.944 nan 8.190 nan 0.000 0.454 179 G N 0.064 108.620 108.800 -0.406 0.000 2.335 179 G HA2 0.510 4.467 3.960 -0.004 0.000 0.291 179 G HA3 0.510 4.467 3.960 -0.004 0.000 0.291 179 G C -1.981 172.684 174.900 -0.391 0.000 1.261 179 G CA -0.443 44.475 45.100 -0.303 0.000 0.871 179 G HN 0.279 nan 8.290 nan 0.000 0.491 180 I N 0.554 120.956 120.570 -0.280 0.000 2.478 180 I HA 0.322 4.490 4.170 -0.004 0.000 0.287 180 I C 0.016 175.982 176.117 -0.253 0.000 1.042 180 I CA -0.544 60.523 61.300 -0.388 0.000 1.067 180 I CB 2.188 39.887 38.000 -0.502 0.000 1.233 180 I HN 0.488 nan 8.210 nan 0.000 0.431 181 D N 4.025 124.305 120.400 -0.200 0.000 2.110 181 D HA 0.146 4.783 4.640 -0.004 0.000 0.202 181 D C 0.565 176.763 176.300 -0.169 0.000 0.975 181 D CA 1.232 55.146 54.000 -0.143 0.000 0.839 181 D CB 0.441 41.197 40.800 -0.073 0.000 0.996 181 D HN 0.621 nan 8.370 nan 0.000 0.464 182 A N -0.387 122.355 122.820 -0.128 0.000 2.414 182 A HA 0.643 4.961 4.320 -0.004 0.000 0.306 182 A C -1.299 176.240 177.584 -0.074 0.000 1.054 182 A CA -0.529 51.474 52.037 -0.058 0.000 0.724 182 A CB 1.992 21.137 19.000 0.242 0.000 1.267 182 A HN -0.052 nan 8.150 nan 0.000 0.418 183 V N 2.193 122.043 119.914 -0.106 0.000 2.487 183 V HA 0.535 4.652 4.120 -0.004 0.000 0.298 183 V C -0.693 175.560 176.094 0.266 0.000 1.028 183 V CA -0.423 61.887 62.300 0.018 0.000 0.860 183 V CB 1.724 33.520 31.823 -0.044 0.000 0.991 183 V HN 0.717 nan 8.190 nan 0.000 0.427 184 V N 6.300 126.360 119.914 0.243 0.000 2.540 184 V HA 0.575 4.693 4.120 -0.004 0.000 0.302 184 V C -0.847 175.380 176.094 0.222 0.000 1.035 184 V CA -0.602 61.858 62.300 0.267 0.000 0.873 184 V CB 1.913 33.824 31.823 0.146 0.000 0.992 184 V HN 0.570 nan 8.190 nan 0.000 0.428 185 L N 4.705 126.073 121.223 0.242 0.000 2.555 185 L HA 0.584 4.922 4.340 -0.004 0.000 0.264 185 L C -0.630 176.386 176.870 0.243 0.000 0.972 185 L CA 0.258 55.232 54.840 0.223 0.000 0.876 185 L CB 1.927 44.114 42.059 0.212 0.000 1.216 185 L HN 0.669 nan 8.230 nan 0.000 0.415 186 S N 2.537 118.394 115.700 0.261 0.000 2.449 186 S HA 0.721 5.189 4.470 -0.004 0.000 0.310 186 S C -0.204 174.659 174.600 0.440 0.000 1.096 186 S CA -0.332 58.084 58.200 0.361 0.000 1.095 186 S CB 1.774 65.155 63.200 0.302 0.000 1.007 186 S HN 0.657 nan 8.310 nan 0.000 0.474 187 T N 2.383 117.191 114.554 0.424 0.000 2.912 187 T HA 0.387 4.734 4.350 -0.004 0.000 0.299 187 T C -0.869 173.631 174.700 -0.333 0.000 1.052 187 T CA -0.610 61.568 62.100 0.130 0.000 0.996 187 T CB 1.430 70.361 68.868 0.105 0.000 1.070 187 T HN 0.624 nan 8.240 nan 0.000 0.465 188 Q N 2.213 121.462 119.800 -0.918 0.000 2.417 188 Q HA 0.438 4.775 4.340 -0.004 0.000 0.241 188 Q C -0.504 175.305 176.000 -0.318 0.000 1.008 188 Q CA 0.102 55.197 55.803 -1.179 0.000 0.901 188 Q CB 0.354 28.570 28.738 -0.869 0.000 1.259 188 Q HN 0.912 nan 8.270 nan 0.000 0.489 189 H N -2.060 116.916 119.070 -0.158 0.000 2.933 189 H HA 0.519 5.073 4.556 -0.004 0.000 0.310 189 H C -1.311 174.065 175.328 0.081 0.000 1.351 189 H CA -0.646 55.457 56.048 0.092 0.000 1.137 189 H CB 0.654 30.571 29.762 0.258 0.000 1.853 189 H HN 0.582 nan 8.280 nan 0.000 0.539 190 S N -0.562 115.353 115.700 0.358 0.000 2.672 190 S HA 0.169 4.636 4.470 -0.004 0.000 0.276 190 S C 0.528 175.271 174.600 0.237 0.000 1.207 190 S CA -0.711 57.612 58.200 0.206 0.000 1.002 190 S CB 1.209 64.518 63.200 0.182 0.000 0.998 190 S HN 0.724 nan 8.310 nan 0.000 0.542 191 E N 0.615 120.885 120.200 0.116 0.000 2.515 191 E HA -0.064 4.284 4.350 -0.004 0.000 0.201 191 E C 1.130 177.757 176.600 0.045 0.000 1.071 191 E CA 0.392 56.846 56.400 0.091 0.000 0.880 191 E CB -0.030 29.700 29.700 0.050 0.000 0.828 191 E HN 0.655 nan 8.360 nan 0.000 0.540 192 E N 0.008 120.227 120.200 0.031 0.000 2.170 192 E HA 0.021 4.369 4.350 -0.004 0.000 0.191 192 E C 1.414 177.932 176.600 -0.137 0.000 0.981 192 E CA 0.123 56.505 56.400 -0.032 0.000 0.830 192 E CB 0.563 30.261 29.700 -0.003 0.000 0.775 192 E HN 0.252 nan 8.360 nan 0.000 0.470 193 I N 2.813 123.233 120.570 -0.249 0.000 2.525 193 I HA 0.075 4.242 4.170 -0.004 0.000 0.301 193 I C -0.412 175.457 176.117 -0.415 0.000 0.992 193 I CA -0.785 60.227 61.300 -0.480 0.000 1.162 193 I CB 1.328 38.682 38.000 -1.076 0.000 1.332 193 I HN -0.093 nan 8.210 nan 0.000 0.458 194 D N 6.040 126.222 120.400 -0.363 0.000 2.312 194 D HA 0.065 4.703 4.640 -0.004 0.000 0.248 194 D C 0.287 176.406 176.300 -0.300 0.000 1.086 194 D CA -0.475 53.367 54.000 -0.263 0.000 0.948 194 D CB 1.443 42.139 40.800 -0.174 0.000 1.162 194 D HN 0.485 nan 8.370 nan 0.000 0.446 195 Q N 0.296 119.975 119.800 -0.201 0.000 1.985 195 Q HA -0.181 4.156 4.340 -0.004 0.000 0.207 195 Q C 1.786 177.712 176.000 -0.123 0.000 0.996 195 Q CA 1.406 57.119 55.803 -0.150 0.000 0.851 195 Q CB -0.322 28.381 28.738 -0.057 0.000 0.921 195 Q HN 0.462 nan 8.270 nan 0.000 0.418 196 K N 0.498 120.841 120.400 -0.095 0.000 2.015 196 K HA -0.120 4.197 4.320 -0.004 0.000 0.216 196 K C 2.243 178.787 176.600 -0.094 0.000 1.052 196 K CA 1.537 57.779 56.287 -0.075 0.000 0.937 196 K CB -0.679 31.782 32.500 -0.065 0.000 0.719 196 K HN 0.105 nan 8.250 nan 0.000 0.446 197 S N 1.570 117.186 115.700 -0.139 0.000 2.359 197 S HA -0.203 4.264 4.470 -0.004 0.000 0.222 197 S C 1.997 176.510 174.600 -0.144 0.000 1.038 197 S CA 1.632 59.740 58.200 -0.154 0.000 1.051 197 S CB -0.525 62.532 63.200 -0.239 0.000 0.944 197 S HN 0.408 nan 8.310 nan 0.000 0.433 198 L N 1.446 122.509 121.223 -0.267 0.000 1.978 198 L HA -0.327 4.010 4.340 -0.004 0.000 0.218 198 L C 2.549 179.461 176.870 0.070 0.000 1.075 198 L CA 1.848 56.593 54.840 -0.160 0.000 0.767 198 L CB -0.530 41.352 42.059 -0.294 0.000 0.890 198 L HN 0.385 nan 8.230 nan 0.000 0.434 199 Q N -0.631 119.174 119.800 0.008 0.000 2.030 199 Q HA -0.315 4.023 4.340 -0.004 0.000 0.204 199 Q C 2.165 178.172 176.000 0.011 0.000 0.986 199 Q CA 2.031 57.852 55.803 0.030 0.000 0.843 199 Q CB -0.314 28.428 28.738 0.006 0.000 0.904 199 Q HN 0.529 nan 8.270 nan 0.000 0.420 200 E N 0.814 121.005 120.200 -0.015 0.000 2.118 200 E HA -0.192 4.156 4.350 -0.004 0.000 0.195 200 E C 1.716 178.320 176.600 0.006 0.000 0.992 200 E CA 1.549 57.932 56.400 -0.028 0.000 0.804 200 E CB -0.248 29.431 29.700 -0.035 0.000 0.741 200 E HN 0.355 nan 8.360 nan 0.000 0.458 201 A N -0.119 122.743 122.820 0.070 0.000 1.929 201 A HA -0.057 4.261 4.320 -0.004 0.000 0.216 201 A C 2.494 180.146 177.584 0.113 0.000 1.176 201 A CA 1.299 53.418 52.037 0.138 0.000 0.628 201 A CB -0.593 18.606 19.000 0.332 0.000 0.816 201 A HN 0.197 nan 8.150 nan 0.000 0.444 202 V N -0.621 119.371 119.914 0.129 0.000 2.407 202 V HA -0.284 3.834 4.120 -0.004 0.000 0.248 202 V C 2.550 178.658 176.094 0.023 0.000 1.055 202 V CA 2.341 64.694 62.300 0.089 0.000 1.049 202 V CB -0.578 31.318 31.823 0.122 0.000 0.662 202 V HN 0.634 nan 8.190 nan 0.000 0.455 203 M N -0.539 119.045 119.600 -0.027 0.000 2.077 203 M HA -0.118 4.360 4.480 -0.004 0.000 0.261 203 M C 2.143 178.397 176.300 -0.076 0.000 1.070 203 M CA 1.757 56.991 55.300 -0.109 0.000 1.125 203 M CB -0.373 32.102 32.600 -0.209 0.000 1.339 203 M HN 0.198 nan 8.290 nan 0.000 0.409 204 E N -0.165 120.005 120.200 -0.050 0.000 2.031 204 E HA -0.192 4.155 4.350 -0.004 0.000 0.193 204 E C 2.105 178.692 176.600 -0.022 0.000 0.994 204 E CA 1.356 57.734 56.400 -0.037 0.000 0.800 204 E CB -0.427 29.261 29.700 -0.021 0.000 0.752 204 E HN 0.452 nan 8.360 nan 0.000 0.447 205 E N -0.078 120.116 120.200 -0.010 0.000 2.122 205 E HA 0.066 4.413 4.350 -0.004 0.000 0.190 205 E C 2.067 178.659 176.600 -0.013 0.000 0.977 205 E CA 0.528 56.919 56.400 -0.016 0.000 0.820 205 E CB 0.171 29.856 29.700 -0.026 0.000 0.770 205 E HN 0.273 nan 8.360 nan 0.000 0.462 206 I N -1.012 119.559 120.570 0.002 0.000 3.300 206 I HA 0.070 4.238 4.170 -0.004 0.000 0.279 206 I C 1.852 177.996 176.117 0.045 0.000 1.172 206 I CA 0.207 61.520 61.300 0.022 0.000 1.431 206 I CB 0.095 38.117 38.000 0.036 0.000 1.240 206 I HN -0.034 nan 8.210 nan 0.000 0.453 207 I N 1.107 121.701 120.570 0.040 0.000 2.270 207 I HA -0.129 4.038 4.170 -0.004 0.000 0.239 207 I C 2.448 178.585 176.117 0.034 0.000 1.080 207 I CA 1.066 62.404 61.300 0.063 0.000 1.383 207 I CB -0.294 37.748 38.000 0.071 0.000 1.097 207 I HN 0.044 nan 8.210 nan 0.000 0.420 208 K N 1.041 121.429 120.400 -0.019 0.000 2.074 208 K HA -0.169 4.149 4.320 -0.004 0.000 0.209 208 K C -0.680 175.910 176.600 -0.017 0.000 1.048 208 K CA 1.931 58.199 56.287 -0.031 0.000 0.926 208 K CB -1.102 31.362 32.500 -0.060 0.000 0.713 208 K HN 0.261 nan 8.250 nan 0.000 0.444 209 P HA -0.085 nan 4.420 nan 0.000 0.225 209 P C 0.781 178.089 177.300 0.014 0.000 1.156 209 P CA 0.920 64.017 63.100 -0.005 0.000 0.787 209 P CB 0.210 31.907 31.700 -0.006 0.000 0.802 210 I N -1.770 118.824 120.570 0.040 0.000 2.810 210 I HA 0.045 4.212 4.170 -0.004 0.000 0.262 210 I C 0.714 176.874 176.117 0.072 0.000 1.131 210 I CA 0.313 61.666 61.300 0.088 0.000 1.453 210 I CB -0.536 37.544 38.000 0.134 0.000 1.161 210 I HN -0.092 nan 8.210 nan 0.000 0.444 211 L N 2.741 123.979 121.223 0.025 0.000 2.331 211 L HA 0.274 4.612 4.340 -0.004 0.000 0.278 211 L C -2.062 174.711 176.870 -0.162 0.000 1.106 211 L CA -1.830 52.966 54.840 -0.073 0.000 0.824 211 L CB -0.497 41.565 42.059 0.005 0.000 1.142 211 L HN -0.105 nan 8.230 nan 0.000 0.443 212 P HA 0.025 nan 4.420 nan 0.000 0.260 212 P C 0.281 177.390 177.300 -0.317 0.000 1.185 212 P CA 0.068 62.880 63.100 -0.481 0.000 0.763 212 P CB 0.628 31.666 31.700 -1.102 0.000 0.776 213 A N 4.265 126.960 122.820 -0.209 0.000 2.032 213 A HA -0.250 4.068 4.320 -0.004 0.000 0.221 213 A C 1.810 179.332 177.584 -0.104 0.000 1.165 213 A CA 1.697 53.665 52.037 -0.115 0.000 0.645 213 A CB -0.803 18.145 19.000 -0.088 0.000 0.807 213 A HN 0.566 nan 8.150 nan 0.000 0.453 214 E N -0.943 119.136 120.200 -0.201 0.000 2.077 214 E HA -0.200 4.148 4.350 -0.004 0.000 0.193 214 E C 1.487 178.124 176.600 0.062 0.000 0.989 214 E CA 1.381 57.707 56.400 -0.122 0.000 0.800 214 E CB -0.241 29.321 29.700 -0.230 0.000 0.746 214 E HN 0.866 nan 8.360 nan 0.000 0.452 215 W N 0.799 122.050 121.300 -0.082 0.000 2.937 215 W HA 0.177 4.834 4.660 -0.004 0.000 0.245 215 W C -0.007 176.440 176.519 -0.119 0.000 1.306 215 W CA 0.066 57.342 57.345 -0.115 0.000 1.470 215 W CB -0.591 28.765 29.460 -0.172 0.000 1.132 215 W HN 0.008 nan 8.180 nan 0.000 0.675 216 L N 1.660 122.952 121.223 0.115 0.000 2.264 216 L HA 0.369 4.706 4.340 -0.004 0.000 0.289 216 L C 0.846 177.755 176.870 0.065 0.000 1.044 216 L CA 0.001 54.891 54.840 0.083 0.000 0.807 216 L CB 1.073 43.201 42.059 0.115 0.000 1.192 216 L HN -0.254 nan 8.230 nan 0.000 0.425 217 T N -1.830 112.751 114.554 0.046 0.000 2.864 217 T HA 0.220 4.568 4.350 -0.004 0.000 0.289 217 T C 0.791 175.513 174.700 0.037 0.000 1.082 217 T CA -0.591 61.530 62.100 0.034 0.000 1.009 217 T CB 1.697 70.574 68.868 0.015 0.000 1.234 217 T HN 0.262 nan 8.240 nan 0.000 0.526 218 S N -0.283 115.433 115.700 0.027 0.000 2.500 218 S HA 0.044 4.511 4.470 -0.004 0.000 0.239 218 S C 2.047 176.652 174.600 0.009 0.000 0.989 218 S CA 0.989 59.205 58.200 0.027 0.000 0.951 218 S CB -0.919 62.291 63.200 0.016 0.000 0.759 218 S HN 0.810 nan 8.310 nan 0.000 0.523 219 A N 0.804 123.617 122.820 -0.011 0.000 1.898 219 A HA 0.104 4.422 4.320 -0.004 0.000 0.214 219 A C 1.295 178.828 177.584 -0.084 0.000 1.183 219 A CA 0.616 52.631 52.037 -0.037 0.000 0.622 219 A CB -0.947 18.032 19.000 -0.036 0.000 0.824 219 A HN 0.417 nan 8.150 nan 0.000 0.444 220 T N 2.409 116.891 114.554 -0.121 0.000 2.923 220 T HA 0.163 4.511 4.350 -0.004 0.000 0.309 220 T C -0.086 174.375 174.700 -0.400 0.000 1.059 220 T CA 0.710 62.636 62.100 -0.290 0.000 1.133 220 T CB -0.087 68.557 68.868 -0.372 0.000 1.053 220 T HN 0.491 nan 8.240 nan 0.000 0.530 221 K N 2.298 122.383 120.400 -0.525 0.000 2.323 221 K HA 0.526 4.844 4.320 -0.004 0.000 0.259 221 K C -1.221 174.846 176.600 -0.889 0.000 0.947 221 K CA -0.682 55.267 56.287 -0.564 0.000 0.819 221 K CB 1.395 33.657 32.500 -0.397 0.000 1.109 221 K HN 0.354 nan 8.250 nan 0.000 0.429 222 F N 2.224 121.875 119.950 -0.498 0.000 2.427 222 F HA 0.391 4.915 4.527 -0.004 0.000 0.346 222 F C -0.433 175.043 175.800 -0.540 0.000 1.120 222 F CA -0.912 56.865 58.000 -0.370 0.000 1.033 222 F CB 0.844 39.747 39.000 -0.162 0.000 1.126 222 F HN 0.370 nan 8.300 nan 0.000 0.462 223 F N 4.661 124.711 119.950 0.167 0.000 2.382 223 F HA 0.504 5.030 4.527 -0.002 0.000 0.361 223 F C -0.209 175.676 175.800 0.143 0.000 1.109 223 F CA -0.727 57.344 58.000 0.120 0.000 1.031 223 F CB 0.795 39.834 39.000 0.065 0.000 1.234 223 F HN 0.200 nan 8.300 nan 0.000 0.445 224 I N 3.686 124.410 120.570 0.257 0.000 2.382 224 I HA 0.248 4.415 4.170 -0.004 0.000 0.285 224 I C -0.383 175.859 176.117 0.208 0.000 1.007 224 I CA -0.905 60.526 61.300 0.219 0.000 1.142 224 I CB 1.185 39.280 38.000 0.159 0.000 1.289 224 I HN 0.523 nan 8.210 nan 0.000 0.453 225 N N 5.290 124.134 118.700 0.241 0.000 2.705 225 N HA -0.167 4.570 4.740 -0.004 0.000 0.255 225 N C -1.935 173.686 175.510 0.185 0.000 1.008 225 N CA 0.230 53.430 53.050 0.251 0.000 0.742 225 N CB -1.026 37.643 38.487 0.303 0.000 0.906 225 N HN 0.437 nan 8.380 nan 0.000 0.541 226 P HA -0.281 nan 4.420 nan 0.000 0.219 226 P C 1.652 179.010 177.300 0.096 0.000 1.161 226 P CA 2.446 65.630 63.100 0.139 0.000 0.909 226 P CB -0.195 31.584 31.700 0.132 0.000 0.793 227 T N -4.201 110.393 114.554 0.068 0.000 2.969 227 T HA -0.046 4.302 4.350 -0.004 0.000 0.271 227 T C 1.618 176.363 174.700 0.075 0.000 1.127 227 T CA 1.537 63.667 62.100 0.050 0.000 1.102 227 T CB -1.395 67.483 68.868 0.017 0.000 0.855 227 T HN 0.365 nan 8.240 nan 0.000 0.536 228 G N 0.995 109.858 108.800 0.105 0.000 2.199 228 G HA2 -0.290 3.668 3.960 -0.004 0.000 0.254 228 G HA3 -0.290 3.668 3.960 -0.004 0.000 0.254 228 G C 0.152 175.139 174.900 0.144 0.000 0.982 228 G CA 0.268 45.431 45.100 0.106 0.000 0.632 228 G HN 0.983 nan 8.290 nan 0.000 0.529 229 R N -1.285 119.326 120.500 0.185 0.000 2.523 229 R HA 0.570 4.907 4.340 -0.004 0.000 0.278 229 R C -1.876 174.610 176.300 0.311 0.000 1.150 229 R CA -0.898 55.360 56.100 0.263 0.000 0.987 229 R CB 0.474 30.878 30.300 0.172 0.000 1.232 229 R HN 0.396 nan 8.270 nan 0.000 0.424 230 F N 6.412 126.463 119.950 0.167 0.000 2.769 230 F HA 0.345 4.870 4.527 -0.003 0.000 0.358 230 F C -0.878 174.701 175.800 -0.368 0.000 1.285 230 F CA -0.880 57.119 58.000 -0.002 0.000 1.199 230 F CB 1.008 40.075 39.000 0.111 0.000 1.558 230 F HN 0.345 nan 8.300 nan 0.000 0.583 231 V N 3.268 123.123 119.914 -0.098 0.000 3.085 231 V HA 0.184 4.301 4.120 -0.004 0.000 0.245 231 V C 1.028 177.089 176.094 -0.055 0.000 1.114 231 V CA 0.749 62.867 62.300 -0.303 0.000 1.108 231 V CB 0.259 32.005 31.823 -0.129 0.000 0.798 231 V HN 0.323 nan 8.190 nan 0.000 0.471 232 I N 0.875 121.515 120.570 0.116 0.000 2.315 232 I HA 0.612 4.780 4.170 -0.004 0.000 0.291 232 I C 0.643 176.943 176.117 0.304 0.000 1.006 232 I CA 0.326 61.716 61.300 0.151 0.000 1.265 232 I CB 1.079 39.147 38.000 0.113 0.000 1.387 232 I HN 0.240 nan 8.210 nan 0.000 0.475 233 G N 3.073 112.026 108.800 0.255 0.000 2.846 233 G HA2 0.683 4.641 3.960 -0.004 0.000 0.299 233 G HA3 0.683 4.641 3.960 -0.004 0.000 0.299 233 G C -0.270 174.728 174.900 0.163 0.000 1.242 233 G CA -0.244 45.072 45.100 0.361 0.000 0.800 233 G HN 0.951 nan 8.290 nan 0.000 0.538 234 G N -0.402 108.478 108.800 0.133 0.000 2.692 234 G HA2 -0.075 3.882 3.960 -0.004 0.000 0.248 234 G HA3 -0.075 3.882 3.960 -0.004 0.000 0.248 234 G C -1.251 173.532 174.900 -0.195 0.000 1.340 234 G CA 0.325 45.351 45.100 -0.125 0.000 0.896 234 G HN 0.688 nan 8.290 nan 0.000 0.570 235 P HA -0.120 nan 4.420 nan 0.000 0.220 235 P C 1.993 179.259 177.300 -0.057 0.000 1.144 235 P CA 2.021 64.994 63.100 -0.212 0.000 0.800 235 P CB -0.038 31.506 31.700 -0.260 0.000 0.772 236 M N -1.162 118.433 119.600 -0.009 0.000 2.156 236 M HA -0.001 4.476 4.480 -0.004 0.000 0.264 236 M C 1.843 178.152 176.300 0.015 0.000 1.067 236 M CA 2.285 57.603 55.300 0.031 0.000 1.131 236 M CB -0.594 32.038 32.600 0.055 0.000 1.368 236 M HN -0.091 nan 8.290 nan 0.000 0.416 237 G N -0.731 108.078 108.800 0.015 0.000 2.683 237 G HA2 -0.017 3.940 3.960 -0.004 0.000 0.213 237 G HA3 -0.017 3.940 3.960 -0.004 0.000 0.213 237 G C -0.686 174.191 174.900 -0.037 0.000 1.142 237 G CA 0.170 45.276 45.100 0.011 0.000 0.793 237 G HN 0.476 nan 8.290 nan 0.000 0.534 238 D N -1.531 118.825 120.400 -0.074 0.000 2.871 238 D HA 0.153 4.790 4.640 -0.004 0.000 0.209 238 D C -0.809 175.393 176.300 -0.165 0.000 1.292 238 D CA -0.659 53.272 54.000 -0.116 0.000 0.869 238 D CB 0.960 41.673 40.800 -0.145 0.000 1.663 238 D HN -0.025 nan 8.370 nan 0.000 0.557 239 C N 3.471 122.676 119.300 -0.159 0.000 2.633 239 C HA 0.659 5.116 4.460 -0.004 0.000 0.415 239 C C 1.056 175.880 174.990 -0.277 0.000 1.393 239 C CA 0.244 59.120 59.018 -0.237 0.000 1.700 239 C CB -1.427 26.166 27.740 -0.245 0.000 2.541 239 C HN 0.538 nan 8.230 nan 0.000 0.603 240 G N 6.208 114.815 108.800 -0.322 0.000 2.356 240 G HA2 0.610 4.567 3.960 -0.004 0.000 0.322 240 G HA3 0.610 4.567 3.960 -0.004 0.000 0.322 240 G C -1.257 173.476 174.900 -0.277 0.000 1.125 240 G CA -0.288 44.658 45.100 -0.257 0.000 0.885 240 G HN 0.632 nan 8.290 nan 0.000 0.467 241 L N 0.722 121.851 121.223 -0.158 0.000 2.424 241 L HA 0.586 4.924 4.340 -0.004 0.000 0.258 241 L C 0.464 177.316 176.870 -0.030 0.000 0.995 241 L CA -0.574 54.202 54.840 -0.106 0.000 0.821 241 L CB 2.188 44.191 42.059 -0.093 0.000 1.383 241 L HN 0.517 nan 8.230 nan 0.000 0.410 242 T N 1.553 116.108 114.554 0.003 0.000 2.919 242 T HA 0.466 4.814 4.350 -0.004 0.000 0.302 242 T C 0.701 175.399 174.700 -0.004 0.000 1.031 242 T CA 0.671 62.778 62.100 0.011 0.000 1.127 242 T CB 0.580 69.462 68.868 0.025 0.000 0.952 242 T HN 1.070 nan 8.240 nan 0.000 0.540 243 G N 2.498 111.291 108.800 -0.012 0.000 2.246 243 G HA2 -0.242 3.715 3.960 -0.004 0.000 0.273 243 G HA3 -0.242 3.715 3.960 -0.004 0.000 0.273 243 G C 0.685 175.545 174.900 -0.068 0.000 1.055 243 G CA -0.314 44.756 45.100 -0.050 0.000 0.851 243 G HN 0.622 nan 8.290 nan 0.000 0.500 244 R N -0.998 119.473 120.500 -0.049 0.000 2.577 244 R HA 0.233 4.571 4.340 -0.004 0.000 0.344 244 R C 0.922 177.185 176.300 -0.062 0.000 1.037 244 R CA -0.119 55.949 56.100 -0.054 0.000 1.102 244 R CB 0.612 30.897 30.300 -0.025 0.000 1.313 244 R HN 0.202 nan 8.270 nan 0.000 0.561 245 K N 0.633 120.990 120.400 -0.072 0.000 2.676 245 K HA 0.353 4.670 4.320 -0.004 0.000 0.205 245 K C 1.228 177.774 176.600 -0.090 0.000 1.084 245 K CA -0.143 56.100 56.287 -0.073 0.000 1.057 245 K CB -0.002 32.466 32.500 -0.054 0.000 0.791 245 K HN -0.037 nan 8.250 nan 0.000 0.484 246 I N 0.576 121.047 120.570 -0.166 0.000 2.147 246 I HA -0.402 3.765 4.170 -0.004 0.000 0.245 246 I C 1.218 177.260 176.117 -0.126 0.000 1.059 246 I CA 1.379 62.518 61.300 -0.268 0.000 1.320 246 I CB -0.001 37.711 38.000 -0.480 0.000 1.021 246 I HN 0.270 nan 8.210 nan 0.000 0.415 247 I N -0.100 120.422 120.570 -0.080 0.000 2.277 247 I HA -0.150 4.017 4.170 -0.004 0.000 0.243 247 I C 2.630 178.803 176.117 0.092 0.000 1.094 247 I CA 1.440 62.774 61.300 0.057 0.000 1.393 247 I CB -1.278 36.736 38.000 0.023 0.000 1.078 247 I HN 0.234 nan 8.210 nan 0.000 0.417 248 V N -0.311 119.634 119.914 0.052 0.000 2.759 248 V HA -0.165 3.952 4.120 -0.004 0.000 0.256 248 V C 1.880 178.102 176.094 0.213 0.000 1.080 248 V CA 1.807 64.158 62.300 0.084 0.000 1.101 248 V CB -0.589 31.256 31.823 0.037 0.000 0.698 248 V HN 0.199 nan 8.190 nan 0.000 0.477 249 D N 1.011 121.504 120.400 0.155 0.000 2.219 249 D HA -0.052 4.586 4.640 -0.004 0.000 0.205 249 D C 2.082 178.473 176.300 0.151 0.000 0.970 249 D CA 1.922 56.057 54.000 0.225 0.000 0.851 249 D CB 0.153 40.991 40.800 0.064 0.000 0.943 249 D HN 0.824 nan 8.370 nan 0.000 0.488 250 T N -2.348 112.259 114.554 0.088 0.000 3.610 250 T HA 0.034 4.381 4.350 -0.004 0.000 0.209 250 T C 1.157 175.785 174.700 -0.120 0.000 0.889 250 T CA -0.021 62.059 62.100 -0.033 0.000 1.469 250 T CB -0.353 68.576 68.868 0.102 0.000 1.557 250 T HN -0.009 nan 8.240 nan 0.000 0.431 251 Y N 0.939 121.464 120.300 0.376 0.000 2.707 251 Y HA 0.586 5.133 4.550 -0.006 0.000 0.249 251 Y C 1.684 177.703 175.900 0.198 0.000 1.166 251 Y CA -0.612 57.664 58.100 0.293 0.000 1.184 251 Y CB 0.464 39.055 38.460 0.218 0.000 1.240 251 Y HN 0.737 nan 8.280 nan 0.000 0.547 252 G N 0.356 109.317 108.800 0.268 0.000 2.175 252 G HA2 -0.138 3.819 3.960 -0.004 0.000 0.265 252 G HA3 -0.138 3.819 3.960 -0.004 0.000 0.265 252 G C 1.252 176.300 174.900 0.248 0.000 0.979 252 G CA 0.583 45.810 45.100 0.212 0.000 0.663 252 G HN 1.299 nan 8.290 nan 0.000 0.533 253 G N -1.857 107.095 108.800 0.254 0.000 2.176 253 G HA2 -0.125 3.833 3.960 -0.004 0.000 0.232 253 G HA3 -0.125 3.833 3.960 -0.004 0.000 0.232 253 G C 1.005 176.127 174.900 0.369 0.000 0.986 253 G CA 1.351 46.587 45.100 0.227 0.000 0.643 253 G HN 1.385 nan 8.290 nan 0.000 0.522 254 M N 1.122 120.909 119.600 0.312 0.000 2.156 254 M HA 0.630 5.108 4.480 -0.004 0.000 0.264 254 M C 1.728 177.777 176.300 -0.419 0.000 1.067 254 M CA 2.433 57.644 55.300 -0.148 0.000 1.131 254 M CB -0.321 32.049 32.600 -0.383 0.000 1.368 254 M HN 0.938 nan 8.290 nan 0.000 0.416 255 A N -0.580 121.943 122.820 -0.494 0.000 2.420 255 A HA 0.697 5.015 4.320 -0.004 0.000 0.291 255 A C -0.066 177.301 177.584 -0.360 0.000 1.228 255 A CA -0.705 50.876 52.037 -0.761 0.000 0.933 255 A CB 0.455 18.729 19.000 -1.210 0.000 1.428 255 A HN 0.366 nan 8.150 nan 0.000 0.493 256 R N -1.610 118.600 120.500 -0.483 0.000 2.541 256 R HA 0.631 4.968 4.340 -0.004 0.000 0.254 256 R C -0.852 175.376 176.300 -0.121 0.000 1.130 256 R CA -0.121 55.661 56.100 -0.530 0.000 1.152 256 R CB 0.804 30.250 30.300 -1.424 0.000 1.222 256 R HN 0.882 nan 8.270 nan 0.000 0.579 257 H N -1.939 117.166 119.070 0.059 0.000 3.038 257 H HA 0.287 4.843 4.556 -0.000 0.000 0.362 257 H C 0.102 175.679 175.328 0.415 0.000 1.167 257 H CA -0.294 55.960 56.048 0.344 0.000 1.197 257 H CB 1.972 31.826 29.762 0.153 0.000 1.840 257 H HN 0.690 nan 8.280 nan 0.000 0.540 258 G N 0.966 110.134 108.800 0.614 0.000 2.796 258 G HA2 0.347 4.305 3.960 -0.004 0.000 0.210 258 G HA3 0.347 4.305 3.960 -0.004 0.000 0.210 258 G C 0.961 176.023 174.900 0.270 0.000 1.146 258 G CA 0.330 45.639 45.100 0.349 0.000 0.779 258 G HN 1.149 nan 8.290 nan 0.000 0.535 259 G N -1.395 107.633 108.800 0.379 0.000 2.175 259 G HA2 0.097 4.055 3.960 -0.004 0.000 0.182 259 G HA3 0.097 4.055 3.960 -0.004 0.000 0.182 259 G C 0.488 175.410 174.900 0.036 0.000 1.003 259 G CA 0.059 45.198 45.100 0.065 0.000 0.666 259 G HN 1.014 nan 8.290 nan 0.000 0.506 260 G N 0.266 109.144 108.800 0.130 0.000 2.319 260 G HA2 0.799 4.756 3.960 -0.004 0.000 0.308 260 G HA3 0.799 4.756 3.960 -0.004 0.000 0.308 260 G C 0.416 175.277 174.900 -0.065 0.000 1.117 260 G CA 0.796 45.916 45.100 0.034 0.000 0.903 260 G HN 1.332 nan 8.290 nan 0.000 0.436 261 A N 1.820 124.569 122.820 -0.118 0.000 2.296 261 A HA 0.716 5.033 4.320 -0.004 0.000 0.264 261 A C 0.340 177.860 177.584 -0.106 0.000 1.097 261 A CA -0.214 51.690 52.037 -0.221 0.000 0.811 261 A CB 0.455 19.383 19.000 -0.120 0.000 1.072 261 A HN 0.554 nan 8.150 nan 0.000 0.495 262 F N -0.123 119.729 119.950 -0.164 0.000 2.480 262 F HA 0.147 4.674 4.527 0.001 0.000 0.280 262 F C 1.615 177.338 175.800 -0.129 0.000 1.002 262 F CA 0.033 57.890 58.000 -0.238 0.000 1.325 262 F CB -1.192 37.554 39.000 -0.423 0.000 1.134 262 F HN 0.351 nan 8.300 nan 0.000 0.646 263 S N 0.035 115.857 115.700 0.203 0.000 2.568 263 S HA 0.373 4.840 4.470 -0.004 0.000 0.282 263 S C 1.323 175.946 174.600 0.039 0.000 1.338 263 S CA 0.653 58.932 58.200 0.131 0.000 1.045 263 S CB 0.311 63.600 63.200 0.149 0.000 0.873 263 S HN 0.759 nan 8.310 nan 0.000 0.516 264 G N 1.806 110.614 108.800 0.013 0.000 2.217 264 G HA2 -0.221 3.736 3.960 -0.004 0.000 0.246 264 G HA3 -0.221 3.736 3.960 -0.004 0.000 0.246 264 G C -0.255 174.610 174.900 -0.058 0.000 0.990 264 G CA 0.049 45.142 45.100 -0.011 0.000 0.627 264 G HN 0.655 nan 8.290 nan 0.000 0.522 265 K N 1.256 121.588 120.400 -0.112 0.000 2.259 265 K HA 0.559 4.877 4.320 -0.004 0.000 0.252 265 K C -0.511 175.933 176.600 -0.260 0.000 0.936 265 K CA -0.447 55.745 56.287 -0.158 0.000 0.810 265 K CB 1.889 34.299 32.500 -0.151 0.000 1.143 265 K HN 0.353 nan 8.250 nan 0.000 0.427 266 D N 0.854 121.127 120.400 -0.212 0.000 2.358 266 D HA 0.090 4.727 4.640 -0.004 0.000 0.244 266 D C -1.867 174.259 176.300 -0.291 0.000 1.163 266 D CA -1.634 52.224 54.000 -0.237 0.000 0.945 266 D CB 0.509 41.228 40.800 -0.135 0.000 1.152 266 D HN 0.122 nan 8.370 nan 0.000 0.451 267 P HA -0.165 nan 4.420 nan 0.000 0.221 267 P C 1.138 178.264 177.300 -0.289 0.000 1.145 267 P CA 1.373 64.298 63.100 -0.293 0.000 0.795 267 P CB -0.156 31.438 31.700 -0.178 0.000 0.775 268 S N -1.845 113.711 115.700 -0.240 0.000 2.595 268 S HA -0.050 4.417 4.470 -0.004 0.000 0.235 268 S C 0.799 175.280 174.600 -0.197 0.000 0.974 268 S CA 0.512 58.581 58.200 -0.219 0.000 0.942 268 S CB -0.822 62.323 63.200 -0.090 0.000 0.766 268 S HN 0.012 nan 8.310 nan 0.000 0.536 269 K N 2.282 122.546 120.400 -0.226 0.000 2.250 269 K HA 0.338 4.655 4.320 -0.004 0.000 0.280 269 K C 1.066 177.497 176.600 -0.283 0.000 1.098 269 K CA -0.081 56.076 56.287 -0.217 0.000 0.916 269 K CB 1.184 33.569 32.500 -0.191 0.000 1.209 269 K HN 0.143 nan 8.250 nan 0.000 0.461 270 V N -0.357 119.367 119.914 -0.318 0.000 2.527 270 V HA -0.314 3.803 4.120 -0.004 0.000 0.255 270 V C 1.305 177.232 176.094 -0.279 0.000 1.081 270 V CA 1.649 63.696 62.300 -0.422 0.000 1.092 270 V CB -0.345 31.056 31.823 -0.702 0.000 0.673 270 V HN 0.587 nan 8.190 nan 0.000 0.470 271 D N 0.471 120.764 120.400 -0.179 0.000 2.133 271 D HA -0.202 4.436 4.640 -0.004 0.000 0.195 271 D C 2.312 178.582 176.300 -0.050 0.000 0.997 271 D CA 2.247 56.210 54.000 -0.061 0.000 0.840 271 D CB -0.113 40.669 40.800 -0.030 0.000 0.947 271 D HN 0.621 nan 8.370 nan 0.000 0.452 272 R N 0.141 120.462 120.500 -0.298 0.000 2.103 272 R HA -0.024 4.313 4.340 -0.004 0.000 0.212 272 R C 2.336 177.949 176.300 -1.144 0.000 1.107 272 R CA 1.186 56.805 56.100 -0.802 0.000 1.025 272 R CB 0.045 29.858 30.300 -0.813 0.000 0.929 272 R HN 0.133 nan 8.270 nan 0.000 0.456 273 S N 0.421 115.698 115.700 -0.704 0.000 2.368 273 S HA -0.007 4.460 4.470 -0.004 0.000 0.224 273 S C 2.144 176.546 174.600 -0.331 0.000 1.029 273 S CA 0.794 58.683 58.200 -0.518 0.000 0.988 273 S CB -0.159 62.824 63.200 -0.362 0.000 0.838 273 S HN 0.416 nan 8.310 nan 0.000 0.462 274 A N 1.771 124.423 122.820 -0.279 0.000 2.014 274 A HA 0.488 4.805 4.320 -0.004 0.000 0.218 274 A C 2.410 179.974 177.584 -0.033 0.000 1.163 274 A CA 1.272 53.251 52.037 -0.096 0.000 0.652 274 A CB -1.192 17.778 19.000 -0.051 0.000 0.808 274 A HN 0.736 nan 8.150 nan 0.000 0.449 275 A N -0.666 122.089 122.820 -0.108 0.000 1.855 275 A HA -0.029 4.289 4.320 -0.004 0.000 0.215 275 A C 2.073 179.714 177.584 0.095 0.000 1.191 275 A CA 1.487 53.552 52.037 0.047 0.000 0.613 275 A CB -0.867 18.210 19.000 0.129 0.000 0.829 275 A HN 0.482 nan 8.150 nan 0.000 0.442 276 Y N -0.073 120.047 120.300 -0.301 0.000 2.081 276 Y HA -0.187 4.361 4.550 -0.003 0.000 0.280 276 Y C 3.069 178.898 175.900 -0.119 0.000 1.163 276 Y CA 0.469 58.306 58.100 -0.439 0.000 1.135 276 Y CB -1.465 36.436 38.460 -0.932 0.000 0.970 276 Y HN 0.347 nan 8.280 nan 0.000 0.498 277 A N -0.001 122.865 122.820 0.076 0.000 1.978 277 A HA -0.130 4.187 4.320 -0.004 0.000 0.220 277 A C 2.517 180.162 177.584 0.101 0.000 1.170 277 A CA 1.989 54.087 52.037 0.103 0.000 0.636 277 A CB -1.047 17.988 19.000 0.059 0.000 0.810 277 A HN 0.407 nan 8.150 nan 0.000 0.448 278 A N 0.108 122.970 122.820 0.070 0.000 1.929 278 A HA -0.066 4.251 4.320 -0.004 0.000 0.216 278 A C 2.159 179.757 177.584 0.024 0.000 1.176 278 A CA 1.693 53.752 52.037 0.037 0.000 0.628 278 A CB -0.387 18.661 19.000 0.080 0.000 0.816 278 A HN 0.614 nan 8.150 nan 0.000 0.444 279 R N -1.938 118.581 120.500 0.032 0.000 2.115 279 R HA -0.143 4.195 4.340 -0.004 0.000 0.226 279 R C 1.908 178.239 176.300 0.052 0.000 1.100 279 R CA 1.707 57.775 56.100 -0.054 0.000 0.980 279 R CB -0.750 29.302 30.300 -0.414 0.000 0.875 279 R HN 0.483 nan 8.270 nan 0.000 0.445 280 Y N 0.872 121.174 120.300 0.002 0.000 2.097 280 Y HA -0.225 4.322 4.550 -0.005 0.000 0.282 280 Y C 2.155 177.981 175.900 -0.122 0.000 1.152 280 Y CA 2.054 60.166 58.100 0.019 0.000 1.136 280 Y CB -0.513 37.993 38.460 0.077 0.000 0.975 280 Y HN 0.025 nan 8.280 nan 0.000 0.498 281 V N 0.032 119.727 119.914 -0.365 0.000 2.453 281 V HA -0.065 4.053 4.120 -0.004 0.000 0.247 281 V C 2.231 178.141 176.094 -0.307 0.000 1.048 281 V CA 1.857 63.753 62.300 -0.673 0.000 1.049 281 V CB -1.390 29.798 31.823 -1.059 0.000 0.672 281 V HN 0.429 nan 8.190 nan 0.000 0.457 282 A N 0.153 122.854 122.820 -0.198 0.000 1.883 282 A HA -0.214 4.104 4.320 -0.004 0.000 0.217 282 A C 2.423 179.916 177.584 -0.151 0.000 1.186 282 A CA 2.296 54.245 52.037 -0.147 0.000 0.624 282 A CB -0.757 18.170 19.000 -0.123 0.000 0.822 282 A HN 0.614 nan 8.150 nan 0.000 0.444 283 K N -0.541 119.778 120.400 -0.134 0.000 2.002 283 K HA -0.152 4.165 4.320 -0.004 0.000 0.209 283 K C 1.888 178.414 176.600 -0.123 0.000 1.048 283 K CA 1.379 57.601 56.287 -0.108 0.000 0.930 283 K CB -0.274 32.195 32.500 -0.051 0.000 0.714 283 K HN 0.459 nan 8.250 nan 0.000 0.438 284 N N 0.942 119.537 118.700 -0.175 0.000 2.205 284 N HA -0.160 4.577 4.740 -0.004 0.000 0.186 284 N C 1.916 177.363 175.510 -0.105 0.000 1.015 284 N CA 1.127 54.081 53.050 -0.162 0.000 0.862 284 N CB -0.103 38.248 38.487 -0.225 0.000 0.986 284 N HN 0.235 nan 8.380 nan 0.000 0.429 285 I N 0.278 120.790 120.570 -0.096 0.000 2.202 285 I HA -0.203 3.965 4.170 -0.004 0.000 0.242 285 I C 2.179 178.250 176.117 -0.077 0.000 1.091 285 I CA 0.676 61.933 61.300 -0.073 0.000 1.368 285 I CB -0.115 37.847 38.000 -0.064 0.000 1.058 285 I HN -0.109 nan 8.210 nan 0.000 0.410 286 V N 0.852 120.713 119.914 -0.088 0.000 2.427 286 V HA -0.256 3.861 4.120 -0.004 0.000 0.248 286 V C 2.632 178.686 176.094 -0.067 0.000 1.051 286 V CA 1.880 64.132 62.300 -0.080 0.000 1.048 286 V CB -0.838 30.924 31.823 -0.101 0.000 0.666 286 V HN 0.482 nan 8.190 nan 0.000 0.456 287 A N 0.030 122.807 122.820 -0.070 0.000 1.930 287 A HA -0.059 4.258 4.320 -0.004 0.000 0.217 287 A C 2.320 179.869 177.584 -0.058 0.000 1.175 287 A CA 1.738 53.740 52.037 -0.058 0.000 0.627 287 A CB -0.644 18.320 19.000 -0.060 0.000 0.815 287 A HN 0.574 nan 8.150 nan 0.000 0.443 288 A N -1.624 121.153 122.820 -0.072 0.000 2.216 288 A HA 0.342 4.659 4.320 -0.004 0.000 0.214 288 A C 1.951 179.499 177.584 -0.060 0.000 1.160 288 A CA 1.397 53.388 52.037 -0.077 0.000 0.725 288 A CB -1.104 17.832 19.000 -0.106 0.000 0.784 288 A HN 1.926 nan 8.150 nan 0.000 0.472 289 G N -1.349 107.420 108.800 -0.052 0.000 2.155 289 G HA2 -0.281 3.676 3.960 -0.004 0.000 0.257 289 G HA3 -0.281 3.676 3.960 -0.004 0.000 0.257 289 G C 0.659 175.537 174.900 -0.036 0.000 0.983 289 G CA 0.537 45.614 45.100 -0.039 0.000 0.676 289 G HN 0.536 nan 8.290 nan 0.000 0.528 290 L N -0.374 120.823 121.223 -0.043 0.000 2.552 290 L HA 0.534 4.871 4.340 -0.004 0.000 0.227 290 L C 1.386 178.241 176.870 -0.026 0.000 1.146 290 L CA 1.048 55.867 54.840 -0.035 0.000 0.858 290 L CB -0.168 41.866 42.059 -0.041 0.000 0.969 290 L HN 0.774 nan 8.230 nan 0.000 0.451 291 A N -1.527 121.276 122.820 -0.028 0.000 2.597 291 A HA 0.341 4.658 4.320 -0.004 0.000 0.292 291 A C -0.606 176.964 177.584 -0.023 0.000 1.057 291 A CA -0.627 51.401 52.037 -0.016 0.000 0.674 291 A CB 0.715 19.708 19.000 -0.011 0.000 1.278 291 A HN -0.070 nan 8.150 nan 0.000 0.416 292 D N 0.099 120.493 120.400 -0.009 0.000 2.249 292 D HA 0.092 4.730 4.640 -0.004 0.000 0.205 292 D C 0.477 176.742 176.300 -0.058 0.000 0.962 292 D CA 1.445 55.429 54.000 -0.027 0.000 0.860 292 D CB 0.185 40.977 40.800 -0.013 0.000 0.955 292 D HN 0.646 nan 8.370 nan 0.000 0.505 293 R N -0.311 120.174 120.500 -0.024 0.000 2.560 293 R HA 0.505 4.843 4.340 -0.004 0.000 0.267 293 R C -1.175 175.208 176.300 0.137 0.000 1.150 293 R CA -0.904 55.148 56.100 -0.080 0.000 0.997 293 R CB 0.314 30.514 30.300 -0.167 0.000 1.250 293 R HN 0.050 nan 8.270 nan 0.000 0.433 294 C N 0.188 119.485 119.300 -0.004 0.000 2.783 294 C HA 0.674 5.131 4.460 -0.004 0.000 0.312 294 C C -0.678 174.359 174.990 0.078 0.000 1.182 294 C CA -0.585 58.491 59.018 0.097 0.000 1.432 294 C CB 1.972 29.697 27.740 -0.026 0.000 1.933 294 C HN 1.049 nan 8.230 nan 0.000 0.473 295 E N 2.590 122.888 120.200 0.164 0.000 2.166 295 E HA 0.615 4.962 4.350 -0.004 0.000 0.275 295 E C -0.738 175.931 176.600 0.114 0.000 0.941 295 E CA -0.549 56.000 56.400 0.248 0.000 0.784 295 E CB 1.222 31.097 29.700 0.292 0.000 1.115 295 E HN 0.662 nan 8.360 nan 0.000 0.399 296 I N 2.801 123.459 120.570 0.147 0.000 2.648 296 I HA 0.297 4.465 4.170 -0.004 0.000 0.304 296 I C -0.384 175.825 176.117 0.153 0.000 1.009 296 I CA -0.398 60.957 61.300 0.092 0.000 1.114 296 I CB 1.853 39.861 38.000 0.014 0.000 1.293 296 I HN 0.598 nan 8.210 nan 0.000 0.449 297 Q N 4.741 124.551 119.800 0.017 0.000 2.263 297 Q HA 0.544 4.881 4.340 -0.004 0.000 0.262 297 Q C -1.846 174.037 176.000 -0.195 0.000 0.984 297 Q CA -0.470 55.218 55.803 -0.192 0.000 0.813 297 Q CB 2.716 31.243 28.738 -0.351 0.000 1.299 297 Q HN 0.536 nan 8.270 nan 0.000 0.428 298 V N 0.295 120.089 119.914 -0.201 0.000 2.960 298 V HA 0.956 5.073 4.120 -0.004 0.000 0.315 298 V C -0.507 175.462 176.094 -0.208 0.000 1.087 298 V CA -0.586 61.596 62.300 -0.198 0.000 0.982 298 V CB 1.739 33.484 31.823 -0.130 0.000 1.039 298 V HN 0.797 nan 8.190 nan 0.000 0.437 299 S N 1.261 116.779 115.700 -0.303 0.000 2.546 299 S HA 0.874 5.341 4.470 -0.004 0.000 0.274 299 S C -1.530 172.878 174.600 -0.319 0.000 1.121 299 S CA -0.619 57.475 58.200 -0.176 0.000 0.887 299 S CB 1.717 64.831 63.200 -0.143 0.000 1.094 299 S HN 0.782 nan 8.310 nan 0.000 0.474 300 Y N 0.005 120.277 120.300 -0.047 0.000 2.665 300 Y HA 0.823 5.370 4.550 -0.006 0.000 0.336 300 Y C 0.097 175.984 175.900 -0.023 0.000 1.085 300 Y CA -0.905 57.178 58.100 -0.029 0.000 1.096 300 Y CB 2.077 40.522 38.460 -0.025 0.000 1.301 300 Y HN 1.100 nan 8.280 nan 0.000 0.493 301 A N 1.454 124.376 122.820 0.169 0.000 2.335 301 A HA 0.532 4.849 4.320 -0.004 0.000 0.304 301 A C -0.824 176.810 177.584 0.084 0.000 1.118 301 A CA -0.755 51.334 52.037 0.087 0.000 0.757 301 A CB 0.518 19.546 19.000 0.046 0.000 1.188 301 A HN 0.829 nan 8.150 nan 0.000 0.460 302 I N 2.483 123.084 120.570 0.052 0.000 2.919 302 I HA 0.161 4.328 4.170 -0.004 0.000 0.303 302 I C 1.424 177.559 176.117 0.030 0.000 1.221 302 I CA 2.334 63.653 61.300 0.032 0.000 1.444 302 I CB 0.619 38.628 38.000 0.015 0.000 1.331 302 I HN 1.400 nan 8.210 nan 0.000 0.572 303 G N 4.784 113.600 108.800 0.026 0.000 2.189 303 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.267 303 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.267 303 G C 0.039 174.955 174.900 0.026 0.000 0.975 303 G CA 0.256 45.366 45.100 0.017 0.000 0.644 303 G HN 0.618 nan 8.290 nan 0.000 0.537 304 V N 0.736 120.681 119.914 0.051 0.000 2.398 304 V HA 0.683 4.800 4.120 -0.004 0.000 0.286 304 V C 1.315 177.472 176.094 0.106 0.000 1.026 304 V CA 0.272 62.609 62.300 0.062 0.000 0.868 304 V CB 1.255 33.114 31.823 0.059 0.000 0.982 304 V HN 0.661 nan 8.190 nan 0.000 0.443 305 A N 3.829 126.702 122.820 0.088 0.000 1.970 305 A HA 0.036 4.353 4.320 -0.004 0.000 0.216 305 A C 1.120 178.797 177.584 0.156 0.000 1.170 305 A CA 0.680 52.794 52.037 0.128 0.000 0.645 305 A CB -0.062 18.987 19.000 0.082 0.000 0.816 305 A HN 0.772 nan 8.150 nan 0.000 0.447 306 E N 0.914 121.170 120.200 0.094 0.000 2.194 306 E HA 0.399 4.747 4.350 -0.004 0.000 0.284 306 E C -2.648 173.945 176.600 -0.010 0.000 1.035 306 E CA -2.664 53.768 56.400 0.053 0.000 0.836 306 E CB 0.472 30.185 29.700 0.023 0.000 1.070 306 E HN 0.106 nan 8.360 nan 0.000 0.401 307 P HA -0.091 nan 4.420 nan 0.000 0.263 307 P C 0.316 177.467 177.300 -0.248 0.000 1.168 307 P CA 0.474 63.332 63.100 -0.404 0.000 0.759 307 P CB 0.603 32.041 31.700 -0.438 0.000 0.782 308 T N -1.283 113.112 114.554 -0.265 0.000 3.043 308 T HA 0.102 4.449 4.350 -0.004 0.000 0.263 308 T C 0.630 175.245 174.700 -0.141 0.000 1.094 308 T CA 0.619 62.631 62.100 -0.146 0.000 1.127 308 T CB -0.115 68.694 68.868 -0.098 0.000 0.905 308 T HN 0.543 nan 8.240 nan 0.000 0.490 309 S N -0.117 115.464 115.700 -0.198 0.000 2.543 309 S HA 0.667 5.135 4.470 -0.004 0.000 0.274 309 S C -1.836 172.662 174.600 -0.170 0.000 1.149 309 S CA -1.113 56.996 58.200 -0.151 0.000 0.866 309 S CB 1.308 64.434 63.200 -0.124 0.000 1.111 309 S HN 0.342 nan 8.310 nan 0.000 0.457 310 I N 3.506 124.008 120.570 -0.114 0.000 2.722 310 I HA 0.556 4.723 4.170 -0.004 0.000 0.292 310 I C -0.994 175.088 176.117 -0.058 0.000 1.267 310 I CA -0.555 60.690 61.300 -0.092 0.000 1.036 310 I CB 2.299 40.260 38.000 -0.065 0.000 1.281 310 I HN 0.870 nan 8.210 nan 0.000 0.423 311 M N 7.417 126.988 119.600 -0.048 0.000 2.325 311 M HA 0.498 4.975 4.480 -0.004 0.000 0.285 311 M C -2.173 174.115 176.300 -0.020 0.000 1.119 311 M CA -0.621 54.662 55.300 -0.029 0.000 0.959 311 M CB 2.293 34.880 32.600 -0.022 0.000 1.737 311 M HN 0.420 nan 8.290 nan 0.000 0.486 312 V N 2.462 122.356 119.914 -0.034 0.000 2.483 312 V HA 0.834 4.951 4.120 -0.004 0.000 0.295 312 V C -1.181 174.847 176.094 -0.109 0.000 1.035 312 V CA -0.147 62.123 62.300 -0.051 0.000 0.896 312 V CB 1.688 33.487 31.823 -0.039 0.000 0.986 312 V HN 0.988 nan 8.190 nan 0.000 0.447 313 E N 3.455 123.544 120.200 -0.186 0.000 2.185 313 E HA 0.538 4.886 4.350 -0.004 0.000 0.261 313 E C 0.324 176.581 176.600 -0.573 0.000 0.879 313 E CA 0.131 56.289 56.400 -0.402 0.000 0.756 313 E CB 1.855 31.238 29.700 -0.528 0.000 1.152 313 E HN 0.933 nan 8.360 nan 0.000 0.416 314 T N 1.724 116.028 114.554 -0.416 0.000 3.092 314 T HA 0.168 4.516 4.350 -0.004 0.000 0.258 314 T C 0.274 174.984 174.700 0.017 0.000 1.031 314 T CA -0.213 61.783 62.100 -0.173 0.000 0.925 314 T CB -0.775 68.061 68.868 -0.052 0.000 1.036 314 T HN 0.515 nan 8.240 nan 0.000 0.544 315 F N 1.863 121.804 119.950 -0.014 0.000 3.079 315 F HA -0.139 4.385 4.527 -0.006 0.000 0.274 315 F C 1.655 177.443 175.800 -0.020 0.000 0.940 315 F CA 0.560 58.549 58.000 -0.019 0.000 0.932 315 F CB -2.519 36.468 39.000 -0.022 0.000 0.891 315 F HN 0.541 nan 8.300 nan 0.000 0.722 316 G N -0.987 107.861 108.800 0.079 0.000 2.284 316 G HA2 -0.430 3.527 3.960 -0.004 0.000 0.261 316 G HA3 -0.430 3.527 3.960 -0.004 0.000 0.261 316 G C 1.037 175.970 174.900 0.055 0.000 0.997 316 G CA 1.098 46.230 45.100 0.053 0.000 0.621 316 G HN 1.267 nan 8.290 nan 0.000 0.534 317 T N 0.445 115.052 114.554 0.089 0.000 3.163 317 T HA 0.247 4.594 4.350 -0.004 0.000 0.260 317 T C 1.085 175.805 174.700 0.034 0.000 1.156 317 T CA 1.144 63.281 62.100 0.061 0.000 1.072 317 T CB -0.264 68.649 68.868 0.075 0.000 0.937 317 T HN 0.901 nan 8.240 nan 0.000 0.528 318 E N 0.844 121.058 120.200 0.024 0.000 2.409 318 E HA 0.081 4.429 4.350 -0.004 0.000 0.257 318 E C 0.066 176.666 176.600 0.001 0.000 1.150 318 E CA -0.495 55.908 56.400 0.004 0.000 0.942 318 E CB 0.651 30.346 29.700 -0.008 0.000 0.979 318 E HN 0.098 nan 8.360 nan 0.000 0.447 319 K N 0.676 121.073 120.400 -0.005 0.000 2.438 319 K HA 0.188 4.505 4.320 -0.004 0.000 0.206 319 K C 0.082 176.678 176.600 -0.006 0.000 1.081 319 K CA 0.192 56.475 56.287 -0.006 0.000 1.053 319 K CB 0.889 33.383 32.500 -0.009 0.000 0.908 319 K HN 0.517 nan 8.250 nan 0.000 0.556 320 V N -0.862 119.047 119.914 -0.008 0.000 2.760 320 V HA 0.575 4.692 4.120 -0.004 0.000 0.309 320 V C -3.029 173.061 176.094 -0.005 0.000 1.077 320 V CA -2.962 59.335 62.300 -0.006 0.000 0.910 320 V CB 2.286 34.105 31.823 -0.007 0.000 1.008 320 V HN -0.193 nan 8.190 nan 0.000 0.424 321 P HA 0.084 nan 4.420 nan 0.000 0.260 321 P C 1.228 178.525 177.300 -0.006 0.000 1.172 321 P CA 0.768 63.865 63.100 -0.005 0.000 0.760 321 P CB 0.664 32.363 31.700 -0.002 0.000 0.773 322 S N 3.196 118.889 115.700 -0.012 0.000 2.399 322 S HA -0.341 4.127 4.470 -0.004 0.000 0.235 322 S C 1.653 176.250 174.600 -0.006 0.000 1.063 322 S CA 1.772 59.963 58.200 -0.016 0.000 1.070 322 S CB -0.863 62.320 63.200 -0.027 0.000 0.904 322 S HN 0.709 nan 8.310 nan 0.000 0.456 323 E N 2.324 122.521 120.200 -0.004 0.000 2.072 323 E HA -0.406 3.942 4.350 -0.004 0.000 0.218 323 E C 2.310 178.917 176.600 0.011 0.000 1.051 323 E CA 2.105 58.506 56.400 0.002 0.000 0.880 323 E CB -0.570 29.131 29.700 0.002 0.000 0.783 323 E HN 0.837 nan 8.360 nan 0.000 0.473 324 Q N 0.381 120.188 119.800 0.012 0.000 2.291 324 Q HA -0.152 4.185 4.340 -0.004 0.000 0.205 324 Q C 2.360 178.377 176.000 0.029 0.000 0.970 324 Q CA 1.316 57.132 55.803 0.022 0.000 0.876 324 Q CB -0.305 28.445 28.738 0.019 0.000 0.935 324 Q HN 0.418 nan 8.270 nan 0.000 0.455 325 L N 1.435 122.669 121.223 0.018 0.000 2.217 325 L HA -0.041 4.296 4.340 -0.004 0.000 0.211 325 L C 1.742 178.634 176.870 0.036 0.000 1.107 325 L CA 1.925 56.777 54.840 0.019 0.000 0.783 325 L CB -0.251 41.809 42.059 0.001 0.000 0.919 325 L HN 0.250 nan 8.230 nan 0.000 0.442 326 T N -1.704 112.868 114.554 0.030 0.000 3.044 326 T HA 0.039 4.386 4.350 -0.004 0.000 0.255 326 T C 1.598 176.332 174.700 0.056 0.000 1.073 326 T CA 0.196 62.317 62.100 0.036 0.000 1.125 326 T CB -0.032 68.844 68.868 0.013 0.000 0.908 326 T HN 0.052 nan 8.240 nan 0.000 0.480 327 L N 0.724 121.978 121.223 0.051 0.000 2.395 327 L HA 0.344 4.681 4.340 -0.004 0.000 0.218 327 L C 1.927 178.850 176.870 0.089 0.000 1.130 327 L CA 0.826 55.700 54.840 0.057 0.000 0.826 327 L CB -1.046 41.036 42.059 0.040 0.000 0.941 327 L HN 0.207 nan 8.230 nan 0.000 0.451 328 L N -1.933 119.355 121.223 0.108 0.000 2.131 328 L HA -0.082 4.256 4.340 -0.004 0.000 0.206 328 L C 2.326 179.339 176.870 0.239 0.000 1.087 328 L CA 0.782 55.721 54.840 0.166 0.000 0.767 328 L CB -0.105 42.024 42.059 0.118 0.000 0.917 328 L HN -0.029 nan 8.230 nan 0.000 0.441 329 V N 0.463 120.516 119.914 0.231 0.000 2.219 329 V HA -0.342 3.775 4.120 -0.004 0.000 0.248 329 V C 2.542 178.864 176.094 0.380 0.000 1.053 329 V CA 2.385 64.903 62.300 0.363 0.000 1.009 329 V CB -0.768 31.183 31.823 0.213 0.000 0.636 329 V HN 0.556 nan 8.190 nan 0.000 0.445 330 R N 0.502 121.131 120.500 0.216 0.000 2.285 330 R HA -0.063 4.275 4.340 -0.004 0.000 0.213 330 R C 1.761 178.138 176.300 0.128 0.000 1.068 330 R CA 1.003 57.203 56.100 0.166 0.000 1.004 330 R CB -0.716 29.639 30.300 0.092 0.000 0.873 330 R HN 0.590 nan 8.270 nan 0.000 0.467 331 E N -0.263 120.013 120.200 0.128 0.000 2.060 331 E HA 0.033 4.380 4.350 -0.004 0.000 0.189 331 E C 0.955 177.512 176.600 -0.071 0.000 0.974 331 E CA 0.796 57.219 56.400 0.038 0.000 0.808 331 E CB -0.026 29.718 29.700 0.074 0.000 0.768 331 E HN 0.270 nan 8.360 nan 0.000 0.453 332 F N -0.536 119.329 119.950 -0.142 0.000 2.179 332 F HA 0.102 4.627 4.527 -0.005 0.000 0.292 332 F C 0.478 176.021 175.800 -0.428 0.000 1.089 332 F CA 0.665 58.422 58.000 -0.405 0.000 1.295 332 F CB 0.254 38.785 39.000 -0.782 0.000 1.041 332 F HN -0.124 nan 8.300 nan 0.000 0.487 333 F N -0.602 119.501 119.950 0.256 0.000 2.440 333 F HA 0.337 4.862 4.527 -0.003 0.000 0.328 333 F C -0.160 175.723 175.800 0.138 0.000 1.070 333 F CA -1.280 56.847 58.000 0.213 0.000 1.011 333 F CB 0.403 39.551 39.000 0.246 0.000 1.226 333 F HN -0.360 nan 8.300 nan 0.000 0.491 334 D N 1.663 122.256 120.400 0.322 0.000 2.427 334 D HA 0.267 4.904 4.640 -0.004 0.000 0.226 334 D C -0.135 176.288 176.300 0.206 0.000 1.076 334 D CA -0.262 53.861 54.000 0.205 0.000 0.849 334 D CB 1.205 42.094 40.800 0.147 0.000 1.052 334 D HN 0.267 nan 8.370 nan 0.000 0.515 335 L N 3.201 124.538 121.223 0.191 0.000 2.653 335 L HA 0.252 4.590 4.340 -0.004 0.000 0.231 335 L C 0.912 177.937 176.870 0.258 0.000 1.153 335 L CA 0.155 55.118 54.840 0.206 0.000 0.933 335 L CB -0.823 41.339 42.059 0.171 0.000 1.175 335 L HN 0.219 nan 8.230 nan 0.000 0.473 336 R N 0.911 121.532 120.500 0.201 0.000 2.490 336 R HA 0.115 4.453 4.340 -0.004 0.000 0.280 336 R C -1.095 175.311 176.300 0.176 0.000 1.077 336 R CA -1.420 54.812 56.100 0.219 0.000 1.065 336 R CB 0.073 30.474 30.300 0.168 0.000 1.003 336 R HN -0.089 nan 8.270 nan 0.000 0.470 337 P HA -0.250 nan 4.420 nan 0.000 0.218 337 P C 0.231 177.467 177.300 -0.107 0.000 1.165 337 P CA 1.860 64.974 63.100 0.024 0.000 0.922 337 P CB -0.063 31.759 31.700 0.203 0.000 0.794 338 Y N -1.090 119.215 120.300 0.009 0.000 2.547 338 Y HA 0.331 4.878 4.550 -0.005 0.000 0.325 338 Y C 2.203 178.122 175.900 0.030 0.000 1.165 338 Y CA 0.492 58.600 58.100 0.013 0.000 1.300 338 Y CB -0.752 37.713 38.460 0.009 0.000 1.126 338 Y HN 0.021 nan 8.280 nan 0.000 0.513 339 G N -1.136 107.716 108.800 0.087 0.000 2.780 339 G HA2 0.025 3.983 3.960 -0.004 0.000 0.198 339 G HA3 0.025 3.983 3.960 -0.004 0.000 0.198 339 G C 1.211 176.147 174.900 0.059 0.000 1.067 339 G CA -0.000 45.153 45.100 0.089 0.000 0.765 339 G HN 0.319 nan 8.290 nan 0.000 0.581 340 L N 0.886 122.126 121.223 0.027 0.000 2.156 340 L HA 0.251 4.589 4.340 -0.004 0.000 0.208 340 L C 2.540 179.390 176.870 -0.033 0.000 1.095 340 L CA 0.750 55.594 54.840 0.007 0.000 0.770 340 L CB -0.602 41.448 42.059 -0.015 0.000 0.914 340 L HN 0.044 nan 8.230 nan 0.000 0.439 341 I N -0.171 120.348 120.570 -0.084 0.000 2.315 341 I HA -0.190 3.978 4.170 -0.004 0.000 0.248 341 I C 2.586 178.698 176.117 -0.008 0.000 1.117 341 I CA 1.075 62.328 61.300 -0.079 0.000 1.404 341 I CB -0.488 37.399 38.000 -0.190 0.000 1.071 341 I HN 0.417 nan 8.210 nan 0.000 0.419 342 Q N 0.217 120.020 119.800 0.005 0.000 2.096 342 Q HA -0.152 4.185 4.340 -0.004 0.000 0.197 342 Q C 2.187 178.211 176.000 0.040 0.000 0.964 342 Q CA 1.235 57.061 55.803 0.039 0.000 0.838 342 Q CB -0.414 28.355 28.738 0.051 0.000 0.906 342 Q HN 0.537 nan 8.270 nan 0.000 0.444 343 M N 0.138 119.759 119.600 0.034 0.000 2.108 343 M HA -0.197 4.281 4.480 -0.004 0.000 0.257 343 M C 1.059 177.335 176.300 -0.041 0.000 1.071 343 M CA 1.632 56.947 55.300 0.024 0.000 1.093 343 M CB 0.110 32.736 32.600 0.044 0.000 1.345 343 M HN 0.137 nan 8.290 nan 0.000 0.403 344 L N -0.802 120.403 121.223 -0.031 0.000 2.766 344 L HA 0.190 4.528 4.340 -0.004 0.000 0.242 344 L C 0.155 177.068 176.870 0.071 0.000 1.136 344 L CA -0.364 54.472 54.840 -0.007 0.000 0.933 344 L CB 0.173 42.255 42.059 0.039 0.000 1.241 344 L HN 0.242 nan 8.230 nan 0.000 0.522 345 D N 1.323 121.766 120.400 0.072 0.000 2.803 345 D HA -0.202 4.435 4.640 -0.004 0.000 0.233 345 D C 0.651 177.068 176.300 0.195 0.000 1.182 345 D CA 0.552 54.624 54.000 0.120 0.000 0.726 345 D CB -0.711 40.129 40.800 0.067 0.000 0.987 345 D HN 0.276 nan 8.370 nan 0.000 0.412 346 L N 0.327 121.661 121.223 0.185 0.000 2.554 346 L HA -0.006 4.332 4.340 -0.004 0.000 0.226 346 L C 1.299 178.337 176.870 0.280 0.000 1.137 346 L CA -0.058 54.941 54.840 0.264 0.000 0.863 346 L CB -0.067 42.115 42.059 0.204 0.000 0.985 346 L HN 0.201 nan 8.230 nan 0.000 0.451 347 L N 0.915 122.259 121.223 0.202 0.000 2.533 347 L HA 0.223 4.560 4.340 -0.004 0.000 0.239 347 L C -0.545 176.222 176.870 -0.172 0.000 1.376 347 L CA 0.646 55.508 54.840 0.035 0.000 1.240 347 L CB -2.136 39.878 42.059 -0.074 0.000 1.487 347 L HN 0.211 nan 8.230 nan 0.000 0.419 348 H N 0.004 119.132 119.070 0.097 0.000 3.037 348 H HA 0.391 4.944 4.556 -0.005 0.000 0.355 348 H C -2.346 172.995 175.328 0.023 0.000 1.263 348 H CA -1.220 54.852 56.048 0.040 0.000 1.129 348 H CB 2.048 31.807 29.762 -0.006 0.000 1.861 348 H HN -0.026 nan 8.280 nan 0.000 0.546 349 P HA 0.126 nan 4.420 nan 0.000 0.247 349 P C 0.161 177.449 177.300 -0.021 0.000 1.756 349 P CA 0.222 63.373 63.100 0.085 0.000 1.117 349 P CB -0.353 31.399 31.700 0.087 0.000 1.869 350 I N -2.292 118.121 120.570 -0.262 0.000 4.102 350 I HA 0.220 4.388 4.170 -0.004 0.000 0.325 350 I C -0.038 175.816 176.117 -0.440 0.000 1.471 350 I CA -0.490 60.609 61.300 -0.335 0.000 1.133 350 I CB -0.001 37.772 38.000 -0.379 0.000 1.184 350 I HN -0.135 nan 8.210 nan 0.000 0.451 351 Y N 1.694 122.036 120.300 0.069 0.000 2.436 351 Y HA 0.156 4.705 4.550 -0.003 0.000 0.288 351 Y C 2.541 178.474 175.900 0.055 0.000 1.112 351 Y CA 0.930 59.066 58.100 0.061 0.000 1.220 351 Y CB -0.290 38.221 38.460 0.085 0.000 1.073 351 Y HN 0.118 nan 8.280 nan 0.000 0.552 352 K N 1.439 121.948 120.400 0.181 0.000 2.034 352 K HA -0.318 4.000 4.320 -0.004 0.000 0.214 352 K C 2.034 178.699 176.600 0.107 0.000 1.051 352 K CA 2.250 58.615 56.287 0.131 0.000 0.931 352 K CB -0.315 32.249 32.500 0.107 0.000 0.715 352 K HN 0.375 nan 8.250 nan 0.000 0.446 353 E N -0.727 119.539 120.200 0.110 0.000 2.219 353 E HA -0.206 4.141 4.350 -0.004 0.000 0.198 353 E C 1.288 177.990 176.600 0.169 0.000 0.998 353 E CA 1.525 58.016 56.400 0.151 0.000 0.818 353 E CB -0.074 29.750 29.700 0.206 0.000 0.741 353 E HN 0.404 nan 8.360 nan 0.000 0.477 354 T N -1.069 113.530 114.554 0.075 0.000 3.100 354 T HA 0.211 4.558 4.350 -0.004 0.000 0.253 354 T C 1.277 175.790 174.700 -0.310 0.000 1.118 354 T CA 0.657 62.701 62.100 -0.094 0.000 1.058 354 T CB -0.000 68.754 68.868 -0.189 0.000 0.953 354 T HN 0.290 nan 8.240 nan 0.000 0.515 355 A N 0.442 123.219 122.820 -0.073 0.000 2.209 355 A HA 0.644 4.962 4.320 -0.004 0.000 0.212 355 A C 1.030 178.570 177.584 -0.073 0.000 1.158 355 A CA 0.619 52.643 52.037 -0.022 0.000 0.742 355 A CB -0.191 18.844 19.000 0.060 0.000 0.790 355 A HN 0.553 nan 8.150 nan 0.000 0.472 356 A N -2.319 120.424 122.820 -0.129 0.000 2.455 356 A HA 0.583 4.901 4.320 -0.004 0.000 0.300 356 A C -0.247 177.165 177.584 -0.286 0.000 1.040 356 A CA -0.587 51.244 52.037 -0.343 0.000 0.697 356 A CB 0.361 19.059 19.000 -0.502 0.000 1.265 356 A HN 1.008 nan 8.150 nan 0.000 0.407 357 Y N -0.313 119.921 120.300 -0.110 0.000 3.892 357 Y HA -0.007 4.541 4.550 -0.003 0.000 0.231 357 Y C 1.030 176.426 175.900 -0.840 0.000 1.266 357 Y CA 1.430 59.287 58.100 -0.404 0.000 1.856 357 Y CB -1.678 36.653 38.460 -0.215 0.000 1.578 357 Y HN 2.639 nan 8.280 nan 0.000 0.669 358 G N -0.720 107.819 108.800 -0.436 0.000 2.777 358 G HA2 -0.193 3.764 3.960 -0.004 0.000 0.686 358 G HA3 -0.193 3.764 3.960 -0.004 0.000 0.686 358 G C 0.079 174.955 174.900 -0.041 0.000 1.177 358 G CA -0.264 44.734 45.100 -0.169 0.000 0.775 358 G HN 0.621 nan 8.290 nan 0.000 0.613 359 H N 0.333 119.349 119.070 -0.090 0.000 2.575 359 H HA 0.243 4.797 4.556 -0.003 0.000 0.267 359 H C 0.318 175.642 175.328 -0.006 0.000 0.966 359 H CA 0.856 56.842 56.048 -0.103 0.000 1.165 359 H CB 0.422 29.960 29.762 -0.373 0.000 1.433 359 H HN 0.337 nan 8.280 nan 0.000 0.544 360 F N -0.655 119.540 119.950 0.408 0.000 2.577 360 F HA 0.502 5.026 4.527 -0.005 0.000 0.318 360 F C 1.209 177.093 175.800 0.140 0.000 1.065 360 F CA -0.581 57.602 58.000 0.305 0.000 0.929 360 F CB 1.968 41.111 39.000 0.239 0.000 1.237 360 F HN 0.075 nan 8.300 nan 0.000 0.468 361 G N 1.003 109.958 108.800 0.258 0.000 2.253 361 G HA2 -0.178 3.779 3.960 -0.004 0.000 0.209 361 G HA3 -0.178 3.779 3.960 -0.004 0.000 0.209 361 G C -0.018 174.816 174.900 -0.109 0.000 0.997 361 G CA -0.787 44.361 45.100 0.081 0.000 0.640 361 G HN 0.495 nan 8.290 nan 0.000 0.496 362 R N 1.572 121.885 120.500 -0.312 0.000 2.296 362 R HA 0.335 4.673 4.340 -0.004 0.000 0.327 362 R C 0.764 176.657 176.300 -0.678 0.000 1.137 362 R CA -0.337 55.357 56.100 -0.676 0.000 1.020 362 R CB 0.554 30.002 30.300 -1.421 0.000 1.110 362 R HN 0.485 nan 8.270 nan 0.000 0.499 363 E N 1.916 121.907 120.200 -0.348 0.000 2.393 363 E HA -0.210 4.137 4.350 -0.004 0.000 0.201 363 E C 1.242 177.714 176.600 -0.213 0.000 1.025 363 E CA 1.111 57.380 56.400 -0.219 0.000 0.856 363 E CB -0.026 29.611 29.700 -0.105 0.000 0.771 363 E HN 0.682 nan 8.360 nan 0.000 0.526 364 H N -0.960 117.925 119.070 -0.308 0.000 2.548 364 H HA 0.090 4.644 4.556 -0.004 0.000 0.265 364 H C 0.317 175.527 175.328 -0.196 0.000 0.969 364 H CA -0.318 55.592 56.048 -0.231 0.000 1.155 364 H CB -0.145 29.487 29.762 -0.218 0.000 1.394 364 H HN -0.100 nan 8.280 nan 0.000 0.570 365 F N 2.602 122.117 119.950 -0.726 0.000 2.459 365 F HA 0.210 4.734 4.527 -0.004 0.000 0.346 365 F C -1.222 174.145 175.800 -0.721 0.000 1.128 365 F CA -3.009 54.410 58.000 -0.969 0.000 1.268 365 F CB 0.889 38.904 39.000 -1.641 0.000 1.161 365 F HN 0.002 nan 8.300 nan 0.000 0.583 366 P HA -0.161 nan 4.420 nan 0.000 0.219 366 P C 0.981 178.315 177.300 0.057 0.000 1.146 366 P CA 1.709 64.759 63.100 -0.083 0.000 0.808 366 P CB -0.135 31.590 31.700 0.043 0.000 0.779 367 W N -1.255 120.074 121.300 0.047 0.000 3.139 367 W HA 0.265 4.924 4.660 -0.002 0.000 0.260 367 W C 1.247 177.925 176.519 0.264 0.000 1.312 367 W CA 0.066 57.495 57.345 0.140 0.000 1.606 367 W CB -0.884 28.619 29.460 0.071 0.000 1.118 367 W HN -0.199 nan 8.180 nan 0.000 0.675 368 E N 1.152 121.348 120.200 -0.008 0.000 2.442 368 E HA 0.012 4.359 4.350 -0.004 0.000 0.195 368 E C 0.608 177.245 176.600 0.061 0.000 1.030 368 E CA 0.585 56.994 56.400 0.014 0.000 0.869 368 E CB -0.114 29.494 29.700 -0.154 0.000 0.857 368 E HN 0.025 nan 8.360 nan 0.000 0.505 369 K N 1.406 121.877 120.400 0.118 0.000 2.326 369 K HA 0.110 4.427 4.320 -0.004 0.000 0.275 369 K C 0.164 176.849 176.600 0.143 0.000 1.018 369 K CA 0.048 56.410 56.287 0.126 0.000 0.962 369 K CB 0.574 33.163 32.500 0.149 0.000 0.953 369 K HN -0.041 nan 8.250 nan 0.000 0.475 370 T N -0.382 114.209 114.554 0.061 0.000 3.250 370 T HA 0.241 4.589 4.350 -0.004 0.000 0.391 370 T C -0.050 174.661 174.700 0.018 0.000 1.502 370 T CA -0.830 61.271 62.100 0.001 0.000 1.320 370 T CB 0.197 69.047 68.868 -0.031 0.000 1.102 370 T HN 0.349 nan 8.240 nan 0.000 0.610 371 D N 1.518 121.956 120.400 0.063 0.000 2.324 371 D HA 0.012 4.650 4.640 -0.004 0.000 0.212 371 D C 1.605 177.930 176.300 0.041 0.000 0.984 371 D CA 0.217 54.259 54.000 0.070 0.000 0.885 371 D CB 0.057 40.931 40.800 0.123 0.000 0.996 371 D HN 0.420 nan 8.370 nan 0.000 0.505 372 K N 0.999 121.416 120.400 0.028 0.000 2.439 372 K HA 0.221 4.538 4.320 -0.004 0.000 0.197 372 K C 1.931 178.435 176.600 -0.160 0.000 1.041 372 K CA 0.619 56.882 56.287 -0.040 0.000 0.970 372 K CB 0.085 32.568 32.500 -0.028 0.000 0.773 372 K HN 0.146 nan 8.250 nan 0.000 0.479 373 A N 2.169 124.921 122.820 -0.114 0.000 1.842 373 A HA -0.287 4.031 4.320 -0.004 0.000 0.217 373 A C 2.221 179.727 177.584 -0.131 0.000 1.206 373 A CA 1.693 53.654 52.037 -0.126 0.000 0.630 373 A CB -0.706 18.244 19.000 -0.083 0.000 0.839 373 A HN 0.211 nan 8.150 nan 0.000 0.447 374 Q N -0.766 118.986 119.800 -0.079 0.000 2.173 374 Q HA -0.122 4.216 4.340 -0.004 0.000 0.208 374 Q C 1.942 177.899 176.000 -0.072 0.000 0.989 374 Q CA 1.661 57.429 55.803 -0.059 0.000 0.872 374 Q CB -0.373 28.351 28.738 -0.025 0.000 0.909 374 Q HN 0.686 nan 8.270 nan 0.000 0.420 375 L N -0.901 120.268 121.223 -0.090 0.000 2.240 375 L HA -0.043 4.294 4.340 -0.004 0.000 0.211 375 L C 1.700 178.377 176.870 -0.321 0.000 1.106 375 L CA 0.384 55.187 54.840 -0.061 0.000 0.793 375 L CB 0.002 42.125 42.059 0.107 0.000 0.927 375 L HN 0.264 nan 8.230 nan 0.000 0.446 376 L N -0.909 119.983 121.223 -0.550 0.000 2.395 376 L HA -0.116 4.222 4.340 -0.004 0.000 0.218 376 L C 2.561 179.241 176.870 -0.316 0.000 1.130 376 L CA 0.664 55.074 54.840 -0.716 0.000 0.826 376 L CB -0.211 41.528 42.059 -0.533 0.000 0.941 376 L HN 0.241 nan 8.230 nan 0.000 0.451 377 R N -0.271 120.114 120.500 -0.192 0.000 2.080 377 R HA -0.096 4.241 4.340 -0.004 0.000 0.222 377 R C 1.710 177.976 176.300 -0.056 0.000 1.107 377 R CA 0.992 57.033 56.100 -0.099 0.000 0.980 377 R CB 0.073 30.331 30.300 -0.071 0.000 0.879 377 R HN 0.261 nan 8.270 nan 0.000 0.439 378 D N 0.844 121.222 120.400 -0.036 0.000 2.158 378 D HA -0.163 4.474 4.640 -0.004 0.000 0.197 378 D C 1.377 177.694 176.300 0.029 0.000 0.995 378 D CA 1.455 55.461 54.000 0.010 0.000 0.846 378 D CB -0.185 40.642 40.800 0.045 0.000 0.941 378 D HN 0.241 nan 8.370 nan 0.000 0.456 379 A N -0.388 122.456 122.820 0.041 0.000 2.264 379 A HA 0.370 4.688 4.320 -0.004 0.000 0.207 379 A C 0.729 178.333 177.584 0.033 0.000 1.196 379 A CA 0.917 53.002 52.037 0.080 0.000 0.778 379 A CB -0.118 18.988 19.000 0.177 0.000 0.779 379 A HN 0.182 nan 8.150 nan 0.000 0.483 380 A N -1.510 121.313 122.820 0.004 0.000 2.513 380 A HA 0.534 4.852 4.320 -0.004 0.000 0.285 380 A C 0.575 178.155 177.584 -0.007 0.000 1.047 380 A CA 0.140 52.176 52.037 -0.002 0.000 0.864 380 A CB -0.319 18.674 19.000 -0.011 0.000 1.373 380 A HN 1.825 nan 8.150 nan 0.000 0.403 381 G N 2.020 110.819 108.800 -0.001 0.000 2.195 381 G HA2 -0.051 3.907 3.960 -0.004 0.000 0.256 381 G HA3 -0.051 3.907 3.960 -0.004 0.000 0.256 381 G C 0.698 175.594 174.900 -0.006 0.000 0.817 381 G CA 0.856 45.954 45.100 -0.003 0.000 1.235 381 G HN 2.131 nan 8.290 nan 0.000 0.358 382 L N 2.345 123.566 121.223 -0.003 0.000 1.915 382 L HA 0.048 4.386 4.340 -0.004 0.000 0.225 382 L C 1.934 178.800 176.870 -0.006 0.000 1.084 382 L CA 2.502 57.339 54.840 -0.005 0.000 0.788 382 L CB -0.468 41.592 42.059 0.001 0.000 0.892 382 L HN 0.738 nan 8.230 nan 0.000 0.434 383 K N 0.000 120.398 120.400 -0.003 0.000 2.780 383 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 383 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 383 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 383 K HN 0.000 nan 8.250 nan 0.000 0.543