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 3b8d_1_A DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVQPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSGQAGA DATA SEQUENCE AASESLFISN HAY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.159 177.300 -0.235 0.000 1.155 1 P CA 0.000 63.071 63.100 -0.049 0.000 0.800 1 P CB 0.000 31.722 31.700 0.036 0.000 0.726 2 H N -0.413 118.685 119.070 0.046 0.000 2.823 2 H HA 0.455 5.006 4.556 -0.009 0.000 0.332 2 H C -0.388 174.905 175.328 -0.059 0.000 0.980 2 H CA -0.440 55.601 56.048 -0.011 0.000 1.286 2 H CB 2.354 32.120 29.762 0.007 0.000 1.541 2 H HN 0.360 nan 8.280 nan 0.000 0.521 3 S N 1.924 117.581 115.700 -0.073 0.000 2.580 3 S HA 0.078 4.543 4.470 -0.009 0.000 0.266 3 S C -0.387 173.991 174.600 -0.370 0.000 1.354 3 S CA 0.281 58.386 58.200 -0.157 0.000 1.008 3 S CB 0.119 63.242 63.200 -0.128 0.000 0.898 3 S HN 0.794 nan 8.310 nan 0.000 0.555 4 H N 1.216 120.210 119.070 -0.127 0.000 3.361 4 H HA 0.231 4.782 4.556 -0.009 0.000 0.386 4 H C -2.491 172.755 175.328 -0.136 0.000 1.599 4 H CA -0.899 55.084 56.048 -0.108 0.000 1.641 4 H CB 0.371 30.069 29.762 -0.106 0.000 2.241 4 H HN 0.530 nan 8.280 nan 0.000 0.639 5 P HA -0.057 nan 4.420 nan 0.000 0.253 5 P C 0.642 177.925 177.300 -0.028 0.000 1.159 5 P CA 0.336 63.413 63.100 -0.038 0.000 0.779 5 P CB 0.845 32.523 31.700 -0.037 0.000 0.745 6 A N 4.508 127.306 122.820 -0.036 0.000 2.067 6 A HA 0.128 4.442 4.320 -0.009 0.000 0.217 6 A C 1.015 178.581 177.584 -0.030 0.000 1.156 6 A CA 0.749 52.776 52.037 -0.016 0.000 0.683 6 A CB -0.059 18.953 19.000 0.020 0.000 0.808 6 A HN 0.563 nan 8.150 nan 0.000 0.455 7 L N -0.529 120.658 121.223 -0.060 0.000 2.409 7 L HA 0.389 4.723 4.340 -0.009 0.000 0.262 7 L C 0.096 176.905 176.870 -0.102 0.000 0.992 7 L CA -0.836 53.948 54.840 -0.092 0.000 0.817 7 L CB 2.459 44.423 42.059 -0.158 0.000 1.350 7 L HN 0.221 nan 8.230 nan 0.000 0.411 8 T N -2.422 112.079 114.554 -0.089 0.000 2.881 8 T HA 0.349 4.694 4.350 -0.009 0.000 0.278 8 T C -2.098 172.539 174.700 -0.104 0.000 0.982 8 T CA -1.774 60.280 62.100 -0.077 0.000 0.989 8 T CB 1.514 70.352 68.868 -0.050 0.000 1.058 8 T HN 0.295 nan 8.240 nan 0.000 0.529 9 P HA -0.114 nan 4.420 nan 0.000 0.216 9 P C 1.189 178.444 177.300 -0.076 0.000 1.154 9 P CA 1.157 64.207 63.100 -0.082 0.000 0.865 9 P CB 0.042 31.714 31.700 -0.048 0.000 0.789 10 E N -0.790 119.377 120.200 -0.055 0.000 2.106 10 E HA -0.154 4.191 4.350 -0.009 0.000 0.192 10 E C 2.140 178.715 176.600 -0.043 0.000 0.984 10 E CA 1.072 57.450 56.400 -0.037 0.000 0.806 10 E CB -0.752 28.933 29.700 -0.024 0.000 0.750 10 E HN 0.398 nan 8.360 nan 0.000 0.458 11 Q N 0.393 120.154 119.800 -0.065 0.000 2.079 11 Q HA -0.090 4.245 4.340 -0.009 0.000 0.200 11 Q C 1.979 177.920 176.000 -0.100 0.000 0.974 11 Q CA 1.158 56.922 55.803 -0.065 0.000 0.840 11 Q CB -0.091 28.603 28.738 -0.073 0.000 0.898 11 Q HN 0.186 nan 8.270 nan 0.000 0.430 12 K N 0.728 121.000 120.400 -0.213 0.000 2.057 12 K HA -0.138 4.177 4.320 -0.009 0.000 0.207 12 K C 2.146 178.715 176.600 -0.051 0.000 1.049 12 K CA 0.824 56.872 56.287 -0.399 0.000 0.931 12 K CB -0.085 32.001 32.500 -0.690 0.000 0.714 12 K HN -0.011 nan 8.250 nan 0.000 0.440 13 K N 1.710 122.099 120.400 -0.019 0.000 2.057 13 K HA -0.206 4.108 4.320 -0.009 0.000 0.207 13 K C 1.984 178.627 176.600 0.070 0.000 1.049 13 K CA 1.426 57.743 56.287 0.050 0.000 0.931 13 K CB 0.020 32.530 32.500 0.018 0.000 0.714 13 K HN 0.209 nan 8.250 nan 0.000 0.440 14 E N 0.559 120.785 120.200 0.044 0.000 2.038 14 E HA -0.190 4.154 4.350 -0.009 0.000 0.195 14 E C 2.247 178.900 176.600 0.088 0.000 1.000 14 E CA 1.269 57.702 56.400 0.054 0.000 0.803 14 E CB -0.086 29.635 29.700 0.035 0.000 0.750 14 E HN 0.259 nan 8.360 nan 0.000 0.448 15 L N 0.310 121.598 121.223 0.108 0.000 2.042 15 L HA -0.195 4.140 4.340 -0.009 0.000 0.210 15 L C 2.829 179.804 176.870 0.175 0.000 1.076 15 L CA 1.214 56.142 54.840 0.147 0.000 0.749 15 L CB -0.587 41.594 42.059 0.203 0.000 0.893 15 L HN 0.167 nan 8.230 nan 0.000 0.432 16 S N -0.267 115.585 115.700 0.252 0.000 2.356 16 S HA -0.198 4.267 4.470 -0.009 0.000 0.223 16 S C 1.580 176.362 174.600 0.303 0.000 1.032 16 S CA 1.640 60.016 58.200 0.293 0.000 1.005 16 S CB -0.195 63.211 63.200 0.344 0.000 0.867 16 S HN 0.395 nan 8.310 nan 0.000 0.449 17 D N 1.309 121.820 120.400 0.185 0.000 2.104 17 D HA -0.082 4.552 4.640 -0.009 0.000 0.194 17 D C 1.854 178.223 176.300 0.115 0.000 0.994 17 D CA 1.330 55.408 54.000 0.129 0.000 0.830 17 D CB -0.413 40.431 40.800 0.072 0.000 0.959 17 D HN 0.450 nan 8.370 nan 0.000 0.452 18 I N 0.813 121.437 120.570 0.089 0.000 2.163 18 I HA -0.287 3.878 4.170 -0.009 0.000 0.243 18 I C 2.450 178.567 176.117 -0.000 0.000 1.085 18 I CA 1.175 62.508 61.300 0.054 0.000 1.347 18 I CB -0.385 37.659 38.000 0.073 0.000 1.044 18 I HN -0.045 nan 8.210 nan 0.000 0.408 19 A N 0.329 123.139 122.820 -0.017 0.000 1.908 19 A HA -0.271 4.044 4.320 -0.009 0.000 0.218 19 A C 2.069 179.544 177.584 -0.181 0.000 1.181 19 A CA 1.964 53.919 52.037 -0.137 0.000 0.627 19 A CB -1.145 17.750 19.000 -0.176 0.000 0.818 19 A HN 0.465 nan 8.150 nan 0.000 0.445 20 H N -0.798 118.241 119.070 -0.051 0.000 2.423 20 H HA -0.005 4.546 4.556 -0.007 0.000 0.297 20 H C 2.382 177.674 175.328 -0.060 0.000 1.075 20 H CA 1.625 57.643 56.048 -0.049 0.000 1.342 20 H CB 0.012 29.759 29.762 -0.025 0.000 1.395 20 H HN 0.447 nan 8.280 nan 0.000 0.530 21 R N 0.051 120.582 120.500 0.052 0.000 2.075 21 R HA -0.062 4.272 4.340 -0.009 0.000 0.232 21 R C 2.163 178.425 176.300 -0.063 0.000 1.126 21 R CA 1.398 57.500 56.100 0.003 0.000 0.963 21 R CB -0.262 30.043 30.300 0.007 0.000 0.858 21 R HN 0.289 nan 8.270 nan 0.000 0.435 22 I N 0.941 121.435 120.570 -0.126 0.000 2.264 22 I HA -0.206 3.959 4.170 -0.009 0.000 0.248 22 I C 1.694 177.677 176.117 -0.224 0.000 1.111 22 I CA 1.212 62.377 61.300 -0.225 0.000 1.382 22 I CB -0.037 37.729 38.000 -0.391 0.000 1.060 22 I HN 0.066 nan 8.210 nan 0.000 0.418 23 V N -1.538 118.264 119.914 -0.187 0.000 3.099 23 V HA 0.550 4.664 4.120 -0.009 0.000 0.356 23 V C 0.789 176.827 176.094 -0.093 0.000 1.364 23 V CA -0.734 61.462 62.300 -0.173 0.000 1.229 23 V CB -1.112 30.601 31.823 -0.184 0.000 1.227 23 V HN 0.159 nan 8.190 nan 0.000 0.493 24 A N 1.472 124.254 122.820 -0.064 0.000 2.483 24 A HA 0.527 4.841 4.320 -0.009 0.000 0.238 24 A C -1.975 175.593 177.584 -0.027 0.000 1.070 24 A CA -0.856 51.168 52.037 -0.022 0.000 0.770 24 A CB -0.551 18.440 19.000 -0.014 0.000 1.008 24 A HN 0.495 nan 8.150 nan 0.000 0.497 25 P HA 0.151 nan 4.420 nan 0.000 0.263 25 P C 1.067 178.375 177.300 0.012 0.000 1.175 25 P CA 2.192 65.296 63.100 0.007 0.000 0.761 25 P CB 0.385 32.093 31.700 0.014 0.000 0.794 26 G N 1.701 110.519 108.800 0.031 0.000 2.179 26 G HA2 -0.264 3.690 3.960 -0.009 0.000 0.260 26 G HA3 -0.264 3.690 3.960 -0.009 0.000 0.260 26 G C 0.035 174.976 174.900 0.068 0.000 0.977 26 G CA 0.066 45.201 45.100 0.058 0.000 0.641 26 G HN 0.543 nan 8.290 nan 0.000 0.533 27 K N -0.093 120.299 120.400 -0.012 0.000 2.208 27 K HA 0.696 5.011 4.320 -0.009 0.000 0.247 27 K C 0.546 176.904 176.600 -0.403 0.000 0.953 27 K CA -0.184 56.046 56.287 -0.095 0.000 0.837 27 K CB 2.043 34.483 32.500 -0.099 0.000 1.131 27 K HN 0.386 nan 8.250 nan 0.000 0.431 28 G N 0.914 109.291 108.800 -0.706 0.000 2.870 28 G HA2 0.639 4.593 3.960 -0.009 0.000 0.299 28 G HA3 0.639 4.593 3.960 -0.009 0.000 0.299 28 G C -1.330 173.130 174.900 -0.733 0.000 1.324 28 G CA -0.775 43.401 45.100 -1.541 0.000 0.808 28 G HN 0.443 nan 8.290 nan 0.000 0.535 29 I N 0.273 120.488 120.570 -0.592 0.000 2.509 29 I HA 0.369 4.533 4.170 -0.009 0.000 0.293 29 I C -1.012 175.168 176.117 0.105 0.000 1.020 29 I CA -0.806 60.408 61.300 -0.144 0.000 1.088 29 I CB 2.240 40.163 38.000 -0.129 0.000 1.267 29 I HN 0.301 nan 8.210 nan 0.000 0.430 30 L N 6.547 127.863 121.223 0.156 0.000 2.259 30 L HA 0.591 4.926 4.340 -0.009 0.000 0.288 30 L C 0.186 177.132 176.870 0.128 0.000 1.051 30 L CA -0.092 54.861 54.840 0.188 0.000 0.824 30 L CB 0.792 42.946 42.059 0.158 0.000 1.206 30 L HN 0.678 nan 8.230 nan 0.000 0.429 31 A N 4.979 127.885 122.820 0.144 0.000 2.666 31 A HA 0.657 4.971 4.320 -0.009 0.000 0.312 31 A C 0.719 178.345 177.584 0.070 0.000 1.471 31 A CA 0.183 52.287 52.037 0.113 0.000 1.134 31 A CB -0.266 18.815 19.000 0.136 0.000 1.129 31 A HN 1.057 nan 8.150 nan 0.000 0.539 32 A N 2.700 125.536 122.820 0.028 0.000 2.630 32 A HA 0.341 4.655 4.320 -0.009 0.000 0.290 32 A C 0.451 178.049 177.584 0.025 0.000 1.267 32 A CA 0.102 52.139 52.037 0.000 0.000 0.950 32 A CB -0.090 18.854 19.000 -0.094 0.000 1.144 32 A HN 0.693 nan 8.150 nan 0.000 0.527 33 D N -0.023 120.404 120.400 0.044 0.000 2.881 33 D HA 0.129 4.763 4.640 -0.009 0.000 0.240 33 D C -0.501 175.808 176.300 0.014 0.000 1.249 33 D CA -0.178 53.874 54.000 0.087 0.000 0.839 33 D CB -0.151 40.705 40.800 0.094 0.000 1.042 33 D HN 0.242 nan 8.370 nan 0.000 0.475 34 E N 0.442 120.619 120.200 -0.039 0.000 2.376 34 E HA 0.111 4.455 4.350 -0.009 0.000 0.266 34 E C 0.192 176.552 176.600 -0.400 0.000 1.009 34 E CA -0.081 56.234 56.400 -0.143 0.000 0.902 34 E CB 0.919 30.573 29.700 -0.077 0.000 0.972 34 E HN 0.122 nan 8.360 nan 0.000 0.439 35 S N 1.982 117.362 115.700 -0.534 0.000 2.589 35 S HA -0.007 4.458 4.470 -0.009 0.000 0.265 35 S C 1.154 175.413 174.600 -0.568 0.000 1.342 35 S CA -0.091 57.549 58.200 -0.934 0.000 1.005 35 S CB 0.537 63.422 63.200 -0.525 0.000 0.909 35 S HN 0.629 nan 8.310 nan 0.000 0.555 36 T N 3.240 117.495 114.554 -0.498 0.000 2.685 36 T HA -0.112 4.232 4.350 -0.009 0.000 0.268 36 T C 1.851 176.480 174.700 -0.119 0.000 1.034 36 T CA 1.728 63.728 62.100 -0.167 0.000 1.149 36 T CB -1.016 67.838 68.868 -0.023 0.000 0.860 36 T HN 0.821 nan 8.240 nan 0.000 0.449 37 G N 0.624 109.347 108.800 -0.128 0.000 2.448 37 G HA2 -0.114 3.840 3.960 -0.009 0.000 0.218 37 G HA3 -0.114 3.840 3.960 -0.009 0.000 0.218 37 G C 1.820 176.666 174.900 -0.090 0.000 1.135 37 G CA 0.909 45.958 45.100 -0.085 0.000 0.784 37 G HN 0.523 nan 8.290 nan 0.000 0.543 38 S N 0.295 115.918 115.700 -0.128 0.000 2.348 38 S HA -0.008 4.457 4.470 -0.009 0.000 0.219 38 S C 2.166 176.714 174.600 -0.087 0.000 1.033 38 S CA 0.663 58.800 58.200 -0.105 0.000 0.974 38 S CB -0.274 62.851 63.200 -0.126 0.000 0.868 38 S HN 0.357 nan 8.310 nan 0.000 0.459 39 I N 1.719 122.229 120.570 -0.099 0.000 2.454 39 I HA -0.216 3.948 4.170 -0.009 0.000 0.254 39 I C 2.305 178.389 176.117 -0.055 0.000 1.156 39 I CA 1.014 62.271 61.300 -0.072 0.000 1.433 39 I CB -0.333 37.642 38.000 -0.042 0.000 1.082 39 I HN 0.282 nan 8.210 nan 0.000 0.432 40 A N 0.887 123.679 122.820 -0.047 0.000 1.902 40 A HA -0.250 4.064 4.320 -0.009 0.000 0.217 40 A C 2.280 179.845 177.584 -0.032 0.000 1.181 40 A CA 1.864 53.885 52.037 -0.027 0.000 0.623 40 A CB -0.500 18.485 19.000 -0.024 0.000 0.818 40 A HN 0.424 nan 8.150 nan 0.000 0.443 41 K N -0.881 119.495 120.400 -0.040 0.000 2.009 41 K HA -0.171 4.143 4.320 -0.009 0.000 0.210 41 K C 2.290 178.867 176.600 -0.039 0.000 1.049 41 K CA 1.770 58.036 56.287 -0.036 0.000 0.929 41 K CB -0.198 32.281 32.500 -0.035 0.000 0.714 41 K HN 0.204 nan 8.250 nan 0.000 0.440 42 R N 0.928 121.397 120.500 -0.052 0.000 2.096 42 R HA -0.031 4.303 4.340 -0.009 0.000 0.235 42 R C 2.166 178.429 176.300 -0.063 0.000 1.127 42 R CA 1.078 57.140 56.100 -0.064 0.000 0.968 42 R CB -0.539 29.703 30.300 -0.096 0.000 0.861 42 R HN 0.168 nan 8.270 nan 0.000 0.440 43 L N -0.281 120.909 121.223 -0.055 0.000 2.027 43 L HA -0.199 4.135 4.340 -0.009 0.000 0.206 43 L C 2.186 179.037 176.870 -0.031 0.000 1.074 43 L CA 1.294 56.119 54.840 -0.025 0.000 0.745 43 L CB -0.368 41.697 42.059 0.011 0.000 0.898 43 L HN 0.142 nan 8.230 nan 0.000 0.433 44 Q N -0.325 119.457 119.800 -0.029 0.000 2.170 44 Q HA -0.134 4.201 4.340 -0.009 0.000 0.203 44 Q C 2.402 178.383 176.000 -0.031 0.000 0.976 44 Q CA 1.529 57.315 55.803 -0.029 0.000 0.858 44 Q CB -0.208 28.517 28.738 -0.022 0.000 0.907 44 Q HN 0.332 nan 8.270 nan 0.000 0.433 45 S N 0.463 116.145 115.700 -0.030 0.000 2.400 45 S HA -0.116 4.348 4.470 -0.009 0.000 0.232 45 S C 1.572 176.154 174.600 -0.030 0.000 1.025 45 S CA 1.332 59.517 58.200 -0.025 0.000 0.993 45 S CB -0.310 62.877 63.200 -0.023 0.000 0.808 45 S HN 0.634 nan 8.310 nan 0.000 0.478 46 I N -2.157 118.388 120.570 -0.042 0.000 3.904 46 I HA 0.509 4.673 4.170 -0.009 0.000 0.333 46 I C 1.270 177.338 176.117 -0.082 0.000 1.361 46 I CA 0.255 61.520 61.300 -0.057 0.000 1.116 46 I CB -0.402 37.562 38.000 -0.059 0.000 1.028 46 I HN 0.278 nan 8.210 nan 0.000 0.398 47 G N 1.234 109.994 108.800 -0.066 0.000 2.245 47 G HA2 -0.284 3.670 3.960 -0.009 0.000 0.264 47 G HA3 -0.284 3.670 3.960 -0.009 0.000 0.264 47 G C 0.398 175.243 174.900 -0.093 0.000 0.985 47 G CA 0.530 45.588 45.100 -0.071 0.000 0.625 47 G HN 0.475 nan 8.290 nan 0.000 0.536 48 T N 1.945 116.426 114.554 -0.122 0.000 2.930 48 T HA 0.417 4.761 4.350 -0.009 0.000 0.306 48 T C 0.521 175.187 174.700 -0.056 0.000 1.045 48 T CA 0.103 62.119 62.100 -0.139 0.000 1.134 48 T CB 1.137 69.878 68.868 -0.212 0.000 0.961 48 T HN 0.440 nan 8.240 nan 0.000 0.545 49 E N 1.984 122.161 120.200 -0.039 0.000 2.383 49 E HA 0.050 4.394 4.350 -0.009 0.000 0.264 49 E C 0.201 176.823 176.600 0.036 0.000 1.050 49 E CA -0.373 56.025 56.400 -0.003 0.000 0.896 49 E CB 0.402 30.101 29.700 -0.002 0.000 0.982 49 E HN 0.415 nan 8.360 nan 0.000 0.424 50 N N 2.050 120.770 118.700 0.033 0.000 2.767 50 N HA 0.080 4.815 4.740 -0.009 0.000 0.238 50 N C -1.660 173.885 175.510 0.059 0.000 1.083 50 N CA -0.033 53.046 53.050 0.048 0.000 0.964 50 N CB 0.464 38.967 38.487 0.027 0.000 1.252 50 N HN 0.226 nan 8.380 nan 0.000 0.512 51 T N 0.771 115.376 114.554 0.085 0.000 2.907 51 T HA 0.180 4.525 4.350 -0.009 0.000 0.292 51 T C 0.942 175.711 174.700 0.116 0.000 1.043 51 T CA -0.690 61.462 62.100 0.086 0.000 1.003 51 T CB 1.897 70.811 68.868 0.076 0.000 1.084 51 T HN 0.422 nan 8.240 nan 0.000 0.483 52 E N 0.897 121.165 120.200 0.113 0.000 2.171 52 E HA -0.258 4.087 4.350 -0.009 0.000 0.197 52 E C 1.795 178.488 176.600 0.155 0.000 0.997 52 E CA 1.981 58.462 56.400 0.136 0.000 0.810 52 E CB 0.148 29.920 29.700 0.120 0.000 0.738 52 E HN 0.788 nan 8.360 nan 0.000 0.467 53 E N 0.250 120.534 120.200 0.140 0.000 2.077 53 E HA -0.214 4.131 4.350 -0.009 0.000 0.193 53 E C 1.629 178.364 176.600 0.225 0.000 0.989 53 E CA 1.846 58.341 56.400 0.159 0.000 0.800 53 E CB -0.379 29.391 29.700 0.117 0.000 0.746 53 E HN 0.258 nan 8.360 nan 0.000 0.452 54 N N 0.469 119.302 118.700 0.222 0.000 2.120 54 N HA -0.087 4.647 4.740 -0.009 0.000 0.188 54 N C 1.831 177.551 175.510 0.351 0.000 1.024 54 N CA 1.621 54.865 53.050 0.324 0.000 0.852 54 N CB -0.107 38.549 38.487 0.283 0.000 1.003 54 N HN 0.132 nan 8.380 nan 0.000 0.424 55 R N 0.562 121.219 120.500 0.261 0.000 2.081 55 R HA -0.027 4.308 4.340 -0.009 0.000 0.235 55 R C 2.234 178.680 176.300 0.243 0.000 1.131 55 R CA 0.884 57.129 56.100 0.242 0.000 0.960 55 R CB -0.263 30.156 30.300 0.198 0.000 0.856 55 R HN 0.245 nan 8.270 nan 0.000 0.436 56 R N 0.336 120.995 120.500 0.265 0.000 2.105 56 R HA -0.170 4.165 4.340 -0.009 0.000 0.239 56 R C 2.036 178.511 176.300 0.290 0.000 1.135 56 R CA 1.520 57.811 56.100 0.319 0.000 0.967 56 R CB -0.252 30.208 30.300 0.267 0.000 0.861 56 R HN 0.189 nan 8.270 nan 0.000 0.442 57 F N 0.186 120.209 119.950 0.122 0.000 2.113 57 F HA -0.207 4.314 4.527 -0.009 0.000 0.297 57 F C 2.100 177.789 175.800 -0.185 0.000 1.103 57 F CA 1.597 59.617 58.000 0.032 0.000 1.248 57 F CB -0.611 38.456 39.000 0.112 0.000 0.999 57 F HN 0.052 nan 8.300 nan 0.000 0.475 58 Y N 0.750 120.919 120.300 -0.219 0.000 2.097 58 Y HA -0.302 4.243 4.550 -0.009 0.000 0.282 58 Y C 2.550 178.177 175.900 -0.456 0.000 1.152 58 Y CA 1.777 59.545 58.100 -0.552 0.000 1.136 58 Y CB -0.313 37.899 38.460 -0.413 0.000 0.975 58 Y HN -0.117 nan 8.280 nan 0.000 0.498 59 R N 0.470 120.700 120.500 -0.450 0.000 2.091 59 R HA -0.210 4.124 4.340 -0.009 0.000 0.238 59 R C 2.288 178.134 176.300 -0.757 0.000 1.136 59 R CA 1.734 57.473 56.100 -0.602 0.000 0.959 59 R CB -0.933 29.134 30.300 -0.387 0.000 0.856 59 R HN 0.502 nan 8.270 nan 0.000 0.437 60 Q N 0.663 120.104 119.800 -0.599 0.000 2.045 60 Q HA -0.182 4.153 4.340 -0.009 0.000 0.206 60 Q C 1.954 177.636 176.000 -0.530 0.000 0.991 60 Q CA 2.029 57.541 55.803 -0.485 0.000 0.851 60 Q CB -0.523 28.131 28.738 -0.139 0.000 0.911 60 Q HN 0.454 nan 8.270 nan 0.000 0.418 61 L N -0.599 120.214 121.223 -0.683 0.000 2.013 61 L HA -0.224 4.110 4.340 -0.009 0.000 0.212 61 L C 2.159 178.735 176.870 -0.490 0.000 1.073 61 L CA 1.675 56.146 54.840 -0.614 0.000 0.753 61 L CB -0.288 41.327 42.059 -0.740 0.000 0.890 61 L HN 0.411 nan 8.230 nan 0.000 0.432 62 L N -0.584 120.248 121.223 -0.653 0.000 1.988 62 L HA -0.240 4.094 4.340 -0.009 0.000 0.207 62 L C 2.544 179.166 176.870 -0.412 0.000 1.071 62 L CA 1.352 55.805 54.840 -0.645 0.000 0.744 62 L CB -0.643 40.880 42.059 -0.892 0.000 0.893 62 L HN 0.309 nan 8.230 nan 0.000 0.433 63 L N -0.272 120.678 121.223 -0.454 0.000 2.351 63 L HA -0.167 4.168 4.340 -0.009 0.000 0.220 63 L C 1.777 178.536 176.870 -0.184 0.000 1.127 63 L CA 1.550 56.193 54.840 -0.329 0.000 0.786 63 L CB -0.967 40.789 42.059 -0.505 0.000 0.914 63 L HN 0.499 nan 8.230 nan 0.000 0.443 64 T N -3.550 110.897 114.554 -0.178 0.000 3.228 64 T HA 0.528 4.873 4.350 -0.009 0.000 0.278 64 T C 0.567 175.235 174.700 -0.053 0.000 1.014 64 T CA -0.110 61.934 62.100 -0.093 0.000 0.904 64 T CB 0.170 68.986 68.868 -0.087 0.000 1.110 64 T HN 0.154 nan 8.240 nan 0.000 0.541 65 A N 2.584 125.395 122.820 -0.016 0.000 2.520 65 A HA 0.393 4.707 4.320 -0.009 0.000 0.235 65 A C 0.501 178.093 177.584 0.013 0.000 1.065 65 A CA -0.335 51.724 52.037 0.036 0.000 0.764 65 A CB -0.451 18.654 19.000 0.176 0.000 1.002 65 A HN 0.791 nan 8.150 nan 0.000 0.502 66 D N 1.278 121.680 120.400 0.003 0.000 2.563 66 D HA -0.050 4.584 4.640 -0.009 0.000 0.229 66 D C 0.191 176.486 176.300 -0.008 0.000 1.159 66 D CA 0.287 54.285 54.000 -0.004 0.000 0.869 66 D CB 0.374 41.170 40.800 -0.005 0.000 1.203 66 D HN 0.475 nan 8.370 nan 0.000 0.478 67 D N 1.068 121.465 120.400 -0.005 0.000 2.362 67 D HA -0.204 4.430 4.640 -0.009 0.000 0.215 67 D C 1.612 177.905 176.300 -0.011 0.000 0.978 67 D CA 0.791 54.789 54.000 -0.004 0.000 0.921 67 D CB -0.073 40.726 40.800 -0.001 0.000 0.895 67 D HN 0.504 nan 8.370 nan 0.000 0.494 68 R N 0.275 120.763 120.500 -0.019 0.000 2.193 68 R HA -0.092 4.242 4.340 -0.009 0.000 0.229 68 R C 2.393 178.667 176.300 -0.043 0.000 1.110 68 R CA 0.781 56.864 56.100 -0.028 0.000 0.988 68 R CB -0.092 30.187 30.300 -0.035 0.000 0.871 68 R HN 0.257 nan 8.270 nan 0.000 0.458 69 V N -1.342 118.542 119.914 -0.051 0.000 2.788 69 V HA -0.078 4.037 4.120 -0.009 0.000 0.251 69 V C 1.255 177.338 176.094 -0.018 0.000 1.068 69 V CA 1.323 63.582 62.300 -0.068 0.000 1.090 69 V CB -0.358 31.415 31.823 -0.083 0.000 0.710 69 V HN 0.091 nan 8.190 nan 0.000 0.467 70 N N 2.419 121.117 118.700 -0.004 0.000 2.069 70 N HA -0.131 4.604 4.740 -0.009 0.000 0.196 70 N C -0.382 175.133 175.510 0.009 0.000 1.024 70 N CA 2.662 55.716 53.050 0.007 0.000 0.869 70 N CB -1.722 36.769 38.487 0.005 0.000 1.035 70 N HN 0.556 nan 8.380 nan 0.000 0.434 71 P HA 0.156 nan 4.420 nan 0.000 0.241 71 P C 0.320 177.635 177.300 0.024 0.000 1.191 71 P CA 0.735 63.841 63.100 0.011 0.000 0.771 71 P CB 0.105 31.810 31.700 0.008 0.000 0.929 72 C N -0.608 118.711 119.300 0.033 0.000 2.611 72 C HA 0.259 4.713 4.460 -0.009 0.000 0.282 72 C C 1.159 176.224 174.990 0.126 0.000 1.321 72 C CA -0.209 58.862 59.018 0.088 0.000 1.747 72 C CB -0.328 27.438 27.740 0.043 0.000 2.124 72 C HN 0.084 nan 8.230 nan 0.000 0.531 73 I N 2.296 122.909 120.570 0.071 0.000 2.307 73 I HA 0.287 4.451 4.170 -0.009 0.000 0.289 73 I C 1.306 177.421 176.117 -0.003 0.000 1.021 73 I CA 0.201 61.537 61.300 0.061 0.000 1.224 73 I CB 0.155 38.214 38.000 0.098 0.000 1.376 73 I HN 0.265 nan 8.210 nan 0.000 0.470 74 G N 4.597 113.351 108.800 -0.077 0.000 2.603 74 G HA2 0.362 4.316 3.960 -0.009 0.000 0.214 74 G HA3 0.362 4.316 3.960 -0.009 0.000 0.214 74 G C 0.612 175.460 174.900 -0.087 0.000 1.140 74 G CA 0.375 45.413 45.100 -0.103 0.000 0.800 74 G HN 0.762 nan 8.290 nan 0.000 0.533 75 G N -1.492 107.272 108.800 -0.061 0.000 2.673 75 G HA2 0.480 4.434 3.960 -0.009 0.000 0.292 75 G HA3 0.480 4.434 3.960 -0.009 0.000 0.292 75 G C -2.105 172.897 174.900 0.172 0.000 1.450 75 G CA -0.399 44.740 45.100 0.066 0.000 0.837 75 G HN 0.410 nan 8.290 nan 0.000 0.505 76 V N 1.275 121.355 119.914 0.277 0.000 2.577 76 V HA 0.453 4.567 4.120 -0.009 0.000 0.303 76 V C -0.161 176.009 176.094 0.127 0.000 1.042 76 V CA -0.602 61.793 62.300 0.158 0.000 0.872 76 V CB 1.609 33.452 31.823 0.032 0.000 0.998 76 V HN 0.676 nan 8.190 nan 0.000 0.423 77 I N 5.838 126.474 120.570 0.111 0.000 2.312 77 I HA 0.413 4.577 4.170 -0.009 0.000 0.291 77 I C -0.384 175.708 176.117 -0.042 0.000 1.031 77 I CA -0.074 61.218 61.300 -0.013 0.000 1.293 77 I CB 0.845 38.897 38.000 0.085 0.000 1.403 77 I HN 0.360 nan 8.210 nan 0.000 0.484 78 L N 5.924 127.083 121.223 -0.106 0.000 2.322 78 L HA 0.525 4.859 4.340 -0.009 0.000 0.269 78 L C -0.422 176.457 176.870 0.015 0.000 1.012 78 L CA -0.779 54.032 54.840 -0.047 0.000 0.815 78 L CB 2.203 44.205 42.059 -0.095 0.000 1.295 78 L HN 0.441 nan 8.230 nan 0.000 0.438 79 F N -0.233 119.685 119.950 -0.054 0.000 2.371 79 F HA 0.163 4.684 4.527 -0.009 0.000 0.329 79 F C 1.586 177.413 175.800 0.045 0.000 1.107 79 F CA -0.028 57.971 58.000 -0.002 0.000 1.137 79 F CB 0.958 39.978 39.000 0.034 0.000 1.214 79 F HN 0.600 nan 8.300 nan 0.000 0.536 80 H N 1.983 120.555 119.070 -0.831 0.000 2.260 80 H HA -0.308 4.242 4.556 -0.009 0.000 0.288 80 H C 2.147 177.392 175.328 -0.139 0.000 1.094 80 H CA 2.774 58.543 56.048 -0.465 0.000 1.197 80 H CB -0.258 29.176 29.762 -0.547 0.000 1.346 80 H HN 0.833 nan 8.280 nan 0.000 0.486 81 E N -1.011 119.137 120.200 -0.086 0.000 2.086 81 E HA -0.268 4.077 4.350 -0.009 0.000 0.205 81 E C 2.032 178.717 176.600 0.142 0.000 1.027 81 E CA 2.454 58.949 56.400 0.159 0.000 0.830 81 E CB -0.270 29.632 29.700 0.336 0.000 0.751 81 E HN 0.675 nan 8.360 nan 0.000 0.456 82 T N 1.167 115.816 114.554 0.158 0.000 2.833 82 T HA -0.157 4.188 4.350 -0.009 0.000 0.269 82 T C 1.785 176.543 174.700 0.097 0.000 1.054 82 T CA 1.049 63.261 62.100 0.188 0.000 1.135 82 T CB -0.248 68.708 68.868 0.146 0.000 0.869 82 T HN 0.133 nan 8.240 nan 0.000 0.466 83 L N 0.011 121.159 121.223 -0.125 0.000 2.265 83 L HA -0.018 4.317 4.340 -0.009 0.000 0.215 83 L C 0.967 177.490 176.870 -0.577 0.000 1.117 83 L CA 1.478 56.096 54.840 -0.370 0.000 0.782 83 L CB -0.322 41.392 42.059 -0.576 0.000 0.914 83 L HN 0.304 nan 8.230 nan 0.000 0.441 84 Y N -1.660 118.592 120.300 -0.081 0.000 2.584 84 Y HA 0.332 4.877 4.550 -0.009 0.000 0.254 84 Y C 0.662 176.507 175.900 -0.092 0.000 1.177 84 Y CA -0.642 57.403 58.100 -0.092 0.000 1.216 84 Y CB -0.006 38.377 38.460 -0.129 0.000 1.172 84 Y HN 0.173 nan 8.280 nan 0.000 0.529 85 Q N 0.511 120.300 119.800 -0.019 0.000 2.204 85 Q HA 0.492 4.827 4.340 -0.009 0.000 0.254 85 Q C -0.615 174.999 176.000 -0.643 0.000 0.981 85 Q CA -0.841 54.837 55.803 -0.208 0.000 0.897 85 Q CB 1.972 30.665 28.738 -0.076 0.000 1.273 85 Q HN 0.124 nan 8.270 nan 0.000 0.464 86 K N 0.046 120.002 120.400 -0.740 0.000 2.328 86 K HA 0.656 4.970 4.320 -0.009 0.000 0.246 86 K C -0.995 175.069 176.600 -0.893 0.000 0.955 86 K CA -0.638 55.196 56.287 -0.754 0.000 0.817 86 K CB 1.904 34.215 32.500 -0.315 0.000 1.208 86 K HN 0.646 nan 8.250 nan 0.000 0.432 87 A N 0.738 123.235 122.820 -0.538 0.000 2.296 87 A HA 0.091 4.406 4.320 -0.009 0.000 0.264 87 A C 0.377 177.924 177.584 -0.062 0.000 1.097 87 A CA -0.196 51.783 52.037 -0.098 0.000 0.811 87 A CB 0.095 19.177 19.000 0.137 0.000 1.072 87 A HN 0.843 nan 8.150 nan 0.000 0.495 88 D N 0.270 120.682 120.400 0.019 0.000 2.315 88 D HA -0.151 4.483 4.640 -0.009 0.000 0.211 88 D C 0.970 177.277 176.300 0.011 0.000 0.977 88 D CA 1.651 55.667 54.000 0.026 0.000 0.894 88 D CB 0.017 40.853 40.800 0.060 0.000 0.910 88 D HN 0.739 nan 8.370 nan 0.000 0.490 89 D N -1.159 119.243 120.400 0.004 0.000 2.339 89 D HA 0.054 4.688 4.640 -0.009 0.000 0.217 89 D C 1.418 177.711 176.300 -0.013 0.000 1.050 89 D CA 0.781 54.783 54.000 0.002 0.000 0.856 89 D CB 0.232 41.037 40.800 0.009 0.000 0.922 89 D HN 0.193 nan 8.370 nan 0.000 0.518 90 G N 1.318 110.097 108.800 -0.035 0.000 2.141 90 G HA2 -0.297 3.658 3.960 -0.009 0.000 0.231 90 G HA3 -0.297 3.658 3.960 -0.009 0.000 0.231 90 G C 0.180 175.047 174.900 -0.055 0.000 0.984 90 G CA 0.053 45.125 45.100 -0.047 0.000 0.660 90 G HN 0.582 nan 8.290 nan 0.000 0.525 91 R N 0.833 121.301 120.500 -0.053 0.000 2.312 91 R HA 0.540 4.874 4.340 -0.009 0.000 0.311 91 R C -2.544 173.709 176.300 -0.079 0.000 1.004 91 R CA -2.002 54.074 56.100 -0.040 0.000 0.902 91 R CB 1.022 31.319 30.300 -0.004 0.000 1.073 91 R HN 0.016 nan 8.270 nan 0.000 0.457 92 P HA -0.042 nan 4.420 nan 0.000 0.263 92 P C 0.080 177.382 177.300 0.003 0.000 1.195 92 P CA 0.049 63.097 63.100 -0.087 0.000 0.762 92 P CB 0.219 31.891 31.700 -0.048 0.000 0.799 93 F N 5.932 125.844 119.950 -0.064 0.000 2.085 93 F HA -0.199 4.323 4.527 -0.009 0.000 0.299 93 F C -0.235 175.515 175.800 -0.083 0.000 1.096 93 F CA 1.895 59.848 58.000 -0.078 0.000 1.227 93 F CB -2.697 36.250 39.000 -0.090 0.000 0.983 93 F HN 0.435 nan 8.300 nan 0.000 0.482 94 P HA -0.198 nan 4.420 nan 0.000 0.216 94 P C 1.348 178.661 177.300 0.021 0.000 1.150 94 P CA 1.564 64.671 63.100 0.012 0.000 0.837 94 P CB -0.176 31.495 31.700 -0.049 0.000 0.786 95 Q N -0.355 119.462 119.800 0.027 0.000 2.226 95 Q HA -0.049 4.286 4.340 -0.009 0.000 0.204 95 Q C 2.310 178.330 176.000 0.034 0.000 0.975 95 Q CA 0.909 56.726 55.803 0.023 0.000 0.866 95 Q CB -1.181 27.566 28.738 0.015 0.000 0.915 95 Q HN 0.230 nan 8.270 nan 0.000 0.440 96 V N 0.601 120.551 119.914 0.060 0.000 2.548 96 V HA -0.174 3.941 4.120 -0.009 0.000 0.249 96 V C 2.169 178.276 176.094 0.022 0.000 1.055 96 V CA 1.060 63.393 62.300 0.055 0.000 1.065 96 V CB -0.374 31.514 31.823 0.107 0.000 0.681 96 V HN 0.215 nan 8.190 nan 0.000 0.462 97 I N -0.380 120.199 120.570 0.015 0.000 2.233 97 I HA -0.175 3.990 4.170 -0.009 0.000 0.243 97 I C 2.481 178.608 176.117 0.016 0.000 1.093 97 I CA 1.409 62.711 61.300 0.003 0.000 1.380 97 I CB -0.329 37.668 38.000 -0.005 0.000 1.067 97 I HN 0.189 nan 8.210 nan 0.000 0.413 98 K N 0.753 121.164 120.400 0.019 0.000 2.063 98 K HA -0.173 4.142 4.320 -0.009 0.000 0.208 98 K C 2.303 178.915 176.600 0.019 0.000 1.048 98 K CA 1.925 58.225 56.287 0.022 0.000 0.928 98 K CB -0.323 32.188 32.500 0.019 0.000 0.713 98 K HN 0.404 nan 8.250 nan 0.000 0.442 99 S N 1.550 117.260 115.700 0.017 0.000 2.383 99 S HA -0.157 4.307 4.470 -0.009 0.000 0.229 99 S C 1.556 176.164 174.600 0.013 0.000 1.030 99 S CA 1.142 59.351 58.200 0.015 0.000 1.002 99 S CB -0.213 62.996 63.200 0.016 0.000 0.829 99 S HN 0.227 nan 8.310 nan 0.000 0.467 100 K N 1.065 121.473 120.400 0.013 0.000 2.522 100 K HA 0.294 4.608 4.320 -0.009 0.000 0.194 100 K C 1.219 177.827 176.600 0.014 0.000 1.026 100 K CA 0.342 56.637 56.287 0.012 0.000 1.119 100 K CB -0.302 32.205 32.500 0.011 0.000 0.856 100 K HN 0.591 nan 8.250 nan 0.000 0.513 101 G N 0.768 109.577 108.800 0.015 0.000 2.179 101 G HA2 -0.245 3.710 3.960 -0.009 0.000 0.260 101 G HA3 -0.245 3.710 3.960 -0.009 0.000 0.260 101 G C 0.347 175.258 174.900 0.018 0.000 0.977 101 G CA -0.127 44.981 45.100 0.015 0.000 0.641 101 G HN 0.512 nan 8.290 nan 0.000 0.533 102 G N -0.997 107.818 108.800 0.025 0.000 2.437 102 G HA2 0.671 4.625 3.960 -0.009 0.000 0.319 102 G HA3 0.671 4.625 3.960 -0.009 0.000 0.319 102 G C -0.091 174.845 174.900 0.059 0.000 1.158 102 G CA 0.004 45.125 45.100 0.035 0.000 0.899 102 G HN 0.852 nan 8.290 nan 0.000 0.502 103 V N 0.576 120.546 119.914 0.093 0.000 2.567 103 V HA 0.315 4.429 4.120 -0.009 0.000 0.289 103 V C 0.288 176.547 176.094 0.275 0.000 1.049 103 V CA -0.569 61.833 62.300 0.171 0.000 0.969 103 V CB 1.601 33.532 31.823 0.180 0.000 0.995 103 V HN 0.487 nan 8.190 nan 0.000 0.471 104 V N 3.220 123.230 119.914 0.160 0.000 2.509 104 V HA 0.784 4.899 4.120 -0.009 0.000 0.284 104 V C 0.686 176.561 176.094 -0.365 0.000 1.047 104 V CA -0.024 62.263 62.300 -0.021 0.000 0.952 104 V CB 1.232 33.012 31.823 -0.072 0.000 0.988 104 V HN 1.024 nan 8.190 nan 0.000 0.469 105 G N 3.087 111.427 108.800 -0.766 0.000 2.574 105 G HA2 0.753 4.707 3.960 -0.009 0.000 0.299 105 G HA3 0.753 4.707 3.960 -0.009 0.000 0.299 105 G C -1.768 172.717 174.900 -0.693 0.000 1.298 105 G CA -0.574 43.651 45.100 -1.460 0.000 0.952 105 G HN 0.574 nan 8.290 nan 0.000 0.477 106 I N -0.263 119.958 120.570 -0.580 0.000 2.647 106 I HA 0.492 4.656 4.170 -0.009 0.000 0.295 106 I C -0.218 175.720 176.117 -0.298 0.000 1.078 106 I CA -1.199 59.831 61.300 -0.450 0.000 1.048 106 I CB 2.210 39.780 38.000 -0.717 0.000 1.239 106 I HN 0.393 nan 8.210 nan 0.000 0.421 107 K N 5.653 125.943 120.400 -0.184 0.000 2.322 107 K HA 0.373 4.687 4.320 -0.009 0.000 0.283 107 K C 0.310 176.853 176.600 -0.096 0.000 1.042 107 K CA 0.080 56.324 56.287 -0.071 0.000 0.958 107 K CB 0.914 33.453 32.500 0.064 0.000 0.984 107 K HN 0.607 nan 8.250 nan 0.000 0.473 108 V N -0.044 119.841 119.914 -0.048 0.000 3.562 108 V HA 0.083 4.197 4.120 -0.009 0.000 0.270 108 V C 0.176 176.228 176.094 -0.071 0.000 1.418 108 V CA 0.096 62.417 62.300 0.035 0.000 1.033 108 V CB -0.370 31.588 31.823 0.226 0.000 0.820 108 V HN 0.837 nan 8.190 nan 0.000 0.441 109 D N 0.847 121.016 120.400 -0.386 0.000 2.357 109 D HA 0.174 4.808 4.640 -0.009 0.000 0.242 109 D C 0.339 176.350 176.300 -0.481 0.000 1.153 109 D CA -0.222 53.208 54.000 -0.949 0.000 0.918 109 D CB 0.761 40.594 40.800 -1.612 0.000 1.181 109 D HN 0.216 nan 8.370 nan 0.000 0.435 110 K N 0.707 120.834 120.400 -0.455 0.000 2.576 110 K HA 0.356 4.670 4.320 -0.009 0.000 0.209 110 K C 0.177 176.663 176.600 -0.191 0.000 1.049 110 K CA -0.144 56.017 56.287 -0.210 0.000 1.140 110 K CB 0.314 32.749 32.500 -0.110 0.000 0.871 110 K HN 0.735 nan 8.250 nan 0.000 0.479 111 G N 0.876 109.516 108.800 -0.268 0.000 2.730 111 G HA2 -0.230 3.724 3.960 -0.009 0.000 0.686 111 G HA3 -0.230 3.724 3.960 -0.009 0.000 0.686 111 G C -0.288 174.518 174.900 -0.158 0.000 1.343 111 G CA -0.553 44.434 45.100 -0.188 0.000 0.826 111 G HN 0.160 nan 8.290 nan 0.000 0.582 112 V N -1.312 118.535 119.914 -0.111 0.000 2.732 112 V HA 0.819 4.933 4.120 -0.009 0.000 0.297 112 V C 1.028 177.100 176.094 -0.036 0.000 1.060 112 V CA 0.039 62.300 62.300 -0.065 0.000 1.038 112 V CB 1.103 32.897 31.823 -0.048 0.000 1.003 112 V HN 2.145 nan 8.190 nan 0.000 0.481 113 V N 0.964 120.870 119.914 -0.013 0.000 2.735 113 V HA 0.717 4.832 4.120 -0.009 0.000 0.310 113 V C -2.526 173.571 176.094 0.006 0.000 1.061 113 V CA -2.505 59.793 62.300 -0.002 0.000 0.913 113 V CB 1.642 33.469 31.823 0.006 0.000 1.005 113 V HN 0.855 nan 8.190 nan 0.000 0.428 114 P HA 0.161 nan 4.420 nan 0.000 0.265 114 P C -0.781 176.527 177.300 0.013 0.000 1.187 114 P CA 0.188 63.293 63.100 0.008 0.000 0.766 114 P CB 0.786 32.490 31.700 0.007 0.000 0.820 115 L N 2.433 123.665 121.223 0.014 0.000 2.265 115 L HA 0.435 4.770 4.340 -0.009 0.000 0.289 115 L C 0.887 177.765 176.870 0.014 0.000 1.033 115 L CA -0.996 53.854 54.840 0.016 0.000 0.814 115 L CB 1.363 43.433 42.059 0.018 0.000 1.203 115 L HN 0.393 nan 8.230 nan 0.000 0.423 116 A N 2.492 125.320 122.820 0.013 0.000 2.488 116 A HA 0.477 4.791 4.320 -0.009 0.000 0.249 116 A C 1.165 178.755 177.584 0.010 0.000 1.083 116 A CA 0.652 52.696 52.037 0.011 0.000 0.768 116 A CB 0.104 19.111 19.000 0.010 0.000 1.017 116 A HN 1.129 nan 8.150 nan 0.000 0.496 117 G N 1.647 110.452 108.800 0.009 0.000 2.137 117 G HA2 -0.079 3.876 3.960 -0.009 0.000 0.237 117 G HA3 -0.079 3.876 3.960 -0.009 0.000 0.237 117 G C 0.384 175.289 174.900 0.009 0.000 1.002 117 G CA 1.110 46.214 45.100 0.007 0.000 0.702 117 G HN 2.241 nan 8.290 nan 0.000 0.515 118 T N -3.149 111.412 114.554 0.013 0.000 2.883 118 T HA 0.574 4.919 4.350 -0.009 0.000 0.284 118 T C 0.048 174.761 174.700 0.021 0.000 1.041 118 T CA -0.169 61.941 62.100 0.017 0.000 1.007 118 T CB 1.892 70.771 68.868 0.018 0.000 1.220 118 T HN 0.211 nan 8.240 nan 0.000 0.552 119 N N -0.066 118.652 118.700 0.030 0.000 3.188 119 N HA 0.383 5.117 4.740 -0.009 0.000 0.279 119 N C 1.093 176.619 175.510 0.027 0.000 1.213 119 N CA 0.186 53.256 53.050 0.034 0.000 1.138 119 N CB -0.715 37.804 38.487 0.053 0.000 1.417 119 N HN 1.141 nan 8.380 nan 0.000 0.526 120 G N 1.393 110.205 108.800 0.020 0.000 2.225 120 G HA2 -0.295 3.659 3.960 -0.009 0.000 0.267 120 G HA3 -0.295 3.659 3.960 -0.009 0.000 0.267 120 G C -0.141 174.767 174.900 0.014 0.000 1.024 120 G CA 0.263 45.372 45.100 0.016 0.000 0.784 120 G HN 0.600 nan 8.290 nan 0.000 0.507 121 E N -0.189 120.020 120.200 0.015 0.000 2.342 121 E HA 0.645 4.989 4.350 -0.009 0.000 0.257 121 E C 0.778 177.385 176.600 0.012 0.000 1.150 121 E CA 0.179 56.587 56.400 0.013 0.000 0.926 121 E CB 0.930 30.639 29.700 0.016 0.000 1.074 121 E HN 0.496 nan 8.360 nan 0.000 0.449 122 T N -2.303 112.257 114.554 0.012 0.000 2.812 122 T HA 0.548 4.892 4.350 -0.009 0.000 0.294 122 T C -0.355 174.358 174.700 0.022 0.000 1.159 122 T CA -0.802 61.306 62.100 0.013 0.000 1.008 122 T CB 1.961 70.831 68.868 0.004 0.000 1.289 122 T HN 0.394 nan 8.240 nan 0.000 0.514 123 T N -0.603 113.970 114.554 0.030 0.000 2.742 123 T HA 0.715 5.060 4.350 -0.009 0.000 0.282 123 T C -1.288 173.450 174.700 0.063 0.000 1.025 123 T CA -0.451 61.683 62.100 0.057 0.000 1.020 123 T CB 1.711 70.618 68.868 0.064 0.000 1.317 123 T HN 0.876 nan 8.240 nan 0.000 0.538 124 T N 2.273 116.908 114.554 0.135 0.000 2.812 124 T HA 0.500 4.845 4.350 -0.009 0.000 0.282 124 T C -0.541 174.284 174.700 0.208 0.000 0.990 124 T CA -0.723 61.433 62.100 0.093 0.000 0.960 124 T CB 1.399 70.284 68.868 0.028 0.000 0.948 124 T HN 0.695 nan 8.240 nan 0.000 0.438 125 Q N 1.308 121.128 119.800 0.033 0.000 2.212 125 Q HA 0.730 5.065 4.340 -0.009 0.000 0.238 125 Q C 0.580 176.560 176.000 -0.033 0.000 0.955 125 Q CA -0.858 55.004 55.803 0.098 0.000 0.906 125 Q CB 1.200 29.963 28.738 0.042 0.000 1.215 125 Q HN 0.845 nan 8.270 nan 0.000 0.478 126 G N 0.013 108.926 108.800 0.188 0.000 2.834 126 G HA2 -0.140 3.814 3.960 -0.009 0.000 0.217 126 G HA3 -0.140 3.814 3.960 -0.009 0.000 0.217 126 G C 0.093 175.274 174.900 0.469 0.000 0.974 126 G CA -0.034 45.164 45.100 0.164 0.000 0.826 126 G HN 0.439 nan 8.290 nan 0.000 0.584 127 L N 1.448 122.940 121.223 0.447 0.000 2.072 127 L HA 0.280 4.615 4.340 -0.009 0.000 0.205 127 L C 0.782 177.757 176.870 0.176 0.000 1.079 127 L CA 1.025 56.033 54.840 0.280 0.000 0.752 127 L CB -0.357 41.806 42.059 0.173 0.000 0.906 127 L HN 0.148 nan 8.230 nan 0.000 0.436 128 D N 0.707 121.189 120.400 0.137 0.000 2.570 128 D HA 0.262 4.896 4.640 -0.009 0.000 0.243 128 D C 1.373 177.723 176.300 0.084 0.000 1.171 128 D CA 1.217 55.271 54.000 0.090 0.000 0.879 128 D CB -0.104 40.737 40.800 0.069 0.000 1.143 128 D HN 0.414 nan 8.370 nan 0.000 0.511 129 G N 2.061 110.902 108.800 0.067 0.000 2.166 129 G HA2 -0.353 3.602 3.960 -0.009 0.000 0.260 129 G HA3 -0.353 3.602 3.960 -0.009 0.000 0.260 129 G C 0.985 175.932 174.900 0.078 0.000 0.986 129 G CA 0.499 45.632 45.100 0.055 0.000 0.683 129 G HN 0.519 nan 8.290 nan 0.000 0.527 130 L N 1.053 122.346 121.223 0.118 0.000 2.131 130 L HA 0.163 4.497 4.340 -0.009 0.000 0.210 130 L C 2.661 179.610 176.870 0.132 0.000 1.092 130 L CA 3.014 57.954 54.840 0.167 0.000 0.759 130 L CB -0.666 41.531 42.059 0.229 0.000 0.903 130 L HN 0.356 nan 8.230 nan 0.000 0.435 131 S N -1.002 114.750 115.700 0.087 0.000 2.383 131 S HA -0.165 4.299 4.470 -0.009 0.000 0.227 131 S C 1.832 176.461 174.600 0.049 0.000 1.026 131 S CA 1.347 59.585 58.200 0.063 0.000 0.981 131 S CB -0.135 63.090 63.200 0.041 0.000 0.818 131 S HN 0.572 nan 8.310 nan 0.000 0.472 132 E N 1.052 121.273 120.200 0.034 0.000 2.072 132 E HA 0.034 4.378 4.350 -0.009 0.000 0.190 132 E C 2.351 178.939 176.600 -0.020 0.000 0.982 132 E CA 0.929 57.333 56.400 0.005 0.000 0.803 132 E CB -0.172 29.525 29.700 -0.005 0.000 0.755 132 E HN 0.439 nan 8.360 nan 0.000 0.453 133 R N -0.310 120.185 120.500 -0.009 0.000 2.081 133 R HA -0.094 4.240 4.340 -0.009 0.000 0.235 133 R C 2.337 178.621 176.300 -0.027 0.000 1.131 133 R CA 1.387 57.427 56.100 -0.099 0.000 0.960 133 R CB -0.634 29.696 30.300 0.050 0.000 0.856 133 R HN 0.247 nan 8.270 nan 0.000 0.436 134 C N -0.009 119.384 119.300 0.155 0.000 2.440 134 C HA -0.002 4.452 4.460 -0.009 0.000 0.278 134 C C 2.920 177.987 174.990 0.129 0.000 1.295 134 C CA 0.621 59.772 59.018 0.220 0.000 1.738 134 C CB -0.854 26.991 27.740 0.175 0.000 1.987 134 C HN 0.596 nan 8.230 nan 0.000 0.492 135 A N -0.051 122.805 122.820 0.060 0.000 1.877 135 A HA -0.252 4.062 4.320 -0.009 0.000 0.216 135 A C 2.063 179.663 177.584 0.027 0.000 1.186 135 A CA 2.146 54.206 52.037 0.038 0.000 0.620 135 A CB -0.680 18.330 19.000 0.017 0.000 0.822 135 A HN 0.577 nan 8.150 nan 0.000 0.443 136 Q N -1.460 118.327 119.800 -0.023 0.000 2.079 136 Q HA -0.152 4.183 4.340 -0.009 0.000 0.200 136 Q C 1.764 177.769 176.000 0.008 0.000 0.974 136 Q CA 1.844 57.617 55.803 -0.049 0.000 0.840 136 Q CB -0.531 28.117 28.738 -0.151 0.000 0.898 136 Q HN 0.675 nan 8.270 nan 0.000 0.430 137 Y N 0.393 120.734 120.300 0.069 0.000 2.165 137 Y HA -0.190 4.354 4.550 -0.009 0.000 0.286 137 Y C 2.219 178.122 175.900 0.005 0.000 1.155 137 Y CA 1.643 59.766 58.100 0.038 0.000 1.164 137 Y CB -0.553 37.928 38.460 0.035 0.000 0.978 137 Y HN 0.129 nan 8.280 nan 0.000 0.513 138 K N 0.843 121.346 120.400 0.172 0.000 2.026 138 K HA -0.152 4.162 4.320 -0.009 0.000 0.208 138 K C 1.853 178.495 176.600 0.069 0.000 1.048 138 K CA 1.632 57.977 56.287 0.098 0.000 0.929 138 K CB -0.167 32.381 32.500 0.079 0.000 0.713 138 K HN 0.095 nan 8.250 nan 0.000 0.439 139 K N 0.368 120.805 120.400 0.063 0.000 2.147 139 K HA -0.116 4.199 4.320 -0.009 0.000 0.205 139 K C 0.657 177.284 176.600 0.046 0.000 1.049 139 K CA 1.388 57.703 56.287 0.046 0.000 0.936 139 K CB -0.088 32.434 32.500 0.037 0.000 0.722 139 K HN 0.313 nan 8.250 nan 0.000 0.446 140 D N -0.369 120.068 120.400 0.061 0.000 2.325 140 D HA 0.054 4.688 4.640 -0.009 0.000 0.234 140 D C 0.959 177.247 176.300 -0.020 0.000 1.122 140 D CA 0.521 54.540 54.000 0.031 0.000 0.850 140 D CB 0.704 41.535 40.800 0.052 0.000 0.921 140 D HN 0.437 nan 8.370 nan 0.000 0.513 141 G N 0.472 109.273 108.800 0.002 0.000 2.179 141 G HA2 -0.190 3.764 3.960 -0.009 0.000 0.220 141 G HA3 -0.190 3.764 3.960 -0.009 0.000 0.220 141 G C 0.509 175.395 174.900 -0.022 0.000 0.990 141 G CA -0.026 45.066 45.100 -0.014 0.000 0.646 141 G HN 0.565 nan 8.290 nan 0.000 0.517 142 A N 0.140 122.947 122.820 -0.021 0.000 2.363 142 A HA 0.651 4.966 4.320 -0.009 0.000 0.270 142 A C 0.764 178.345 177.584 -0.005 0.000 1.121 142 A CA 0.552 52.550 52.037 -0.066 0.000 0.800 142 A CB 0.520 19.457 19.000 -0.105 0.000 1.052 142 A HN 0.126 nan 8.150 nan 0.000 0.493 143 D N 0.336 120.743 120.400 0.013 0.000 2.473 143 D HA 0.192 4.827 4.640 -0.009 0.000 0.230 143 D C -0.296 176.123 176.300 0.199 0.000 1.097 143 D CA 0.906 54.974 54.000 0.115 0.000 0.861 143 D CB 0.436 41.329 40.800 0.155 0.000 1.114 143 D HN 0.579 nan 8.370 nan 0.000 0.500 144 F N 0.117 120.073 119.950 0.010 0.000 2.599 144 F HA 0.793 5.315 4.527 -0.008 0.000 0.311 144 F C -1.173 174.646 175.800 0.032 0.000 1.076 144 F CA -1.411 56.600 58.000 0.019 0.000 0.937 144 F CB 1.379 40.383 39.000 0.006 0.000 1.282 144 F HN -0.188 nan 8.300 nan 0.000 0.460 145 A N 2.289 125.199 122.820 0.150 0.000 2.387 145 A HA 0.823 5.137 4.320 -0.009 0.000 0.303 145 A C -1.496 176.265 177.584 0.296 0.000 1.145 145 A CA -0.973 51.131 52.037 0.112 0.000 0.801 145 A CB 2.015 21.166 19.000 0.250 0.000 1.342 145 A HN 0.832 nan 8.150 nan 0.000 0.440 146 K N 0.966 121.487 120.400 0.202 0.000 2.507 146 K HA 0.319 4.634 4.320 -0.009 0.000 0.251 146 K C -2.243 174.362 176.600 0.009 0.000 0.943 146 K CA -0.302 56.084 56.287 0.165 0.000 0.794 146 K CB 1.644 34.205 32.500 0.102 0.000 1.188 146 K HN 0.783 nan 8.250 nan 0.000 0.428 147 W N 6.641 127.706 121.300 -0.392 0.000 2.554 147 W HA 0.363 5.018 4.660 -0.009 0.000 0.324 147 W C -1.245 175.078 176.519 -0.326 0.000 1.018 147 W CA -0.659 56.311 57.345 -0.625 0.000 1.243 147 W CB 1.216 29.701 29.460 -1.624 0.000 1.345 147 W HN 0.643 nan 8.180 nan 0.000 0.441 148 R N 5.020 125.360 120.500 -0.266 0.000 2.368 148 R HA 0.632 4.967 4.340 -0.009 0.000 0.302 148 R C -1.324 174.921 176.300 -0.092 0.000 1.002 148 R CA 0.039 56.070 56.100 -0.116 0.000 0.929 148 R CB 1.086 31.310 30.300 -0.126 0.000 1.073 148 R HN 0.463 nan 8.270 nan 0.000 0.464 149 C N 3.764 123.084 119.300 0.032 0.000 2.626 149 C HA 0.549 5.003 4.460 -0.009 0.000 0.310 149 C C -0.795 174.206 174.990 0.018 0.000 1.191 149 C CA -0.643 58.408 59.018 0.055 0.000 1.517 149 C CB 1.892 29.708 27.740 0.126 0.000 2.102 149 C HN 0.576 nan 8.230 nan 0.000 0.479 150 V N 5.003 124.921 119.914 0.007 0.000 2.448 150 V HA 0.597 4.712 4.120 -0.009 0.000 0.295 150 V C -0.681 175.413 176.094 0.001 0.000 1.025 150 V CA -0.469 61.830 62.300 -0.001 0.000 0.859 150 V CB 1.466 33.283 31.823 -0.010 0.000 0.988 150 V HN 0.582 nan 8.190 nan 0.000 0.431 151 L N 4.070 125.290 121.223 -0.005 0.000 2.362 151 L HA 0.669 5.003 4.340 -0.009 0.000 0.271 151 L C -0.355 176.503 176.870 -0.020 0.000 1.002 151 L CA -0.613 54.221 54.840 -0.011 0.000 0.818 151 L CB 1.875 43.924 42.059 -0.018 0.000 1.298 151 L HN 0.689 nan 8.230 nan 0.000 0.420 152 K N 2.670 123.057 120.400 -0.021 0.000 2.345 152 K HA 0.606 4.920 4.320 -0.009 0.000 0.255 152 K C -0.890 175.679 176.600 -0.052 0.000 0.934 152 K CA -0.551 55.719 56.287 -0.028 0.000 0.801 152 K CB 1.764 34.260 32.500 -0.007 0.000 1.137 152 K HN 0.513 nan 8.250 nan 0.000 0.424 153 I N 3.476 123.980 120.570 -0.110 0.000 2.441 153 I HA 0.343 4.507 4.170 -0.009 0.000 0.287 153 I C 0.679 176.746 176.117 -0.083 0.000 1.049 153 I CA -0.002 61.192 61.300 -0.177 0.000 1.381 153 I CB 1.199 38.891 38.000 -0.515 0.000 1.409 153 I HN 0.806 nan 8.210 nan 0.000 0.523 154 G N 3.715 112.482 108.800 -0.055 0.000 2.687 154 G HA2 0.241 4.196 3.960 -0.009 0.000 0.291 154 G HA3 0.241 4.196 3.960 -0.009 0.000 0.291 154 G C 0.052 174.906 174.900 -0.077 0.000 1.420 154 G CA -0.351 44.731 45.100 -0.030 0.000 0.796 154 G HN 0.544 nan 8.290 nan 0.000 0.485 155 E N -0.859 119.257 120.200 -0.140 0.000 2.171 155 E HA -0.154 4.190 4.350 -0.009 0.000 0.197 155 E C 0.880 177.129 176.600 -0.585 0.000 0.997 155 E CA 1.744 57.928 56.400 -0.360 0.000 0.810 155 E CB 0.041 29.480 29.700 -0.435 0.000 0.738 155 E HN 0.464 nan 8.360 nan 0.000 0.467 156 H N -1.465 117.614 119.070 0.016 0.000 2.865 156 H HA 0.232 4.782 4.556 -0.009 0.000 0.247 156 H C -0.514 174.821 175.328 0.012 0.000 1.181 156 H CA 0.599 56.656 56.048 0.016 0.000 0.975 156 H CB 0.161 29.932 29.762 0.015 0.000 1.899 156 H HN 0.104 nan 8.280 nan 0.000 0.651 157 T N -1.633 112.961 114.554 0.066 0.000 2.906 157 T HA 0.501 4.846 4.350 -0.009 0.000 0.295 157 T C -3.151 171.551 174.700 0.004 0.000 1.061 157 T CA -2.378 59.745 62.100 0.039 0.000 1.000 157 T CB 3.065 71.949 68.868 0.027 0.000 1.103 157 T HN -0.234 nan 8.240 nan 0.000 0.486 158 P HA 0.257 nan 4.420 nan 0.000 0.271 158 P C 0.025 177.339 177.300 0.024 0.000 1.216 158 P CA -0.322 62.782 63.100 0.006 0.000 0.776 158 P CB 0.517 32.211 31.700 -0.010 0.000 0.881 159 S N 1.516 117.232 115.700 0.027 0.000 2.645 159 S HA 0.467 4.931 4.470 -0.009 0.000 0.266 159 S C 1.420 176.032 174.600 0.020 0.000 1.258 159 S CA -0.035 58.184 58.200 0.032 0.000 0.990 159 S CB 0.662 63.880 63.200 0.030 0.000 0.967 159 S HN 0.427 nan 8.310 nan 0.000 0.556 160 A N 0.350 123.182 122.820 0.020 0.000 1.972 160 A HA -0.022 4.293 4.320 -0.009 0.000 0.219 160 A C 2.001 179.590 177.584 0.009 0.000 1.169 160 A CA 1.564 53.608 52.037 0.013 0.000 0.635 160 A CB -0.997 18.011 19.000 0.014 0.000 0.810 160 A HN 0.930 nan 8.150 nan 0.000 0.446 161 L N -0.440 120.789 121.223 0.011 0.000 2.044 161 L HA 0.063 4.397 4.340 -0.009 0.000 0.205 161 L C 2.603 179.479 176.870 0.010 0.000 1.075 161 L CA 2.179 57.025 54.840 0.011 0.000 0.747 161 L CB -0.845 41.221 42.059 0.012 0.000 0.903 161 L HN 0.288 nan 8.230 nan 0.000 0.435 162 A N -0.037 122.790 122.820 0.011 0.000 1.902 162 A HA -0.176 4.139 4.320 -0.009 0.000 0.217 162 A C 2.268 179.853 177.584 0.003 0.000 1.181 162 A CA 2.162 54.205 52.037 0.010 0.000 0.623 162 A CB -0.917 18.089 19.000 0.010 0.000 0.818 162 A HN 0.535 nan 8.150 nan 0.000 0.443 163 I N -0.919 119.650 120.570 -0.002 0.000 2.113 163 I HA -0.312 3.853 4.170 -0.009 0.000 0.238 163 I C 2.758 178.866 176.117 -0.015 0.000 1.070 163 I CA 1.983 63.276 61.300 -0.013 0.000 1.332 163 I CB -0.356 37.634 38.000 -0.017 0.000 1.044 163 I HN 0.497 nan 8.210 nan 0.000 0.402 164 M N 0.709 120.305 119.600 -0.008 0.000 2.073 164 M HA -0.297 4.177 4.480 -0.009 0.000 0.258 164 M C 2.261 178.558 176.300 -0.006 0.000 1.070 164 M CA 2.258 57.555 55.300 -0.006 0.000 1.103 164 M CB -0.221 32.381 32.600 0.003 0.000 1.321 164 M HN 0.145 nan 8.290 nan 0.000 0.405 165 E N 0.928 121.129 120.200 0.002 0.000 2.031 165 E HA -0.190 4.155 4.350 -0.009 0.000 0.193 165 E C 1.587 178.187 176.600 0.001 0.000 0.994 165 E CA 2.108 58.513 56.400 0.007 0.000 0.800 165 E CB -0.545 29.167 29.700 0.019 0.000 0.752 165 E HN 0.586 nan 8.360 nan 0.000 0.447 166 N N -0.017 118.686 118.700 0.004 0.000 2.149 166 N HA -0.180 4.555 4.740 -0.009 0.000 0.188 166 N C 1.642 177.130 175.510 -0.036 0.000 1.019 166 N CA 1.379 54.434 53.050 0.009 0.000 0.857 166 N CB -0.205 38.290 38.487 0.013 0.000 0.997 166 N HN 0.308 nan 8.380 nan 0.000 0.426 167 A N 1.158 123.943 122.820 -0.058 0.000 1.930 167 A HA -0.143 4.171 4.320 -0.009 0.000 0.217 167 A C 2.103 179.596 177.584 -0.151 0.000 1.175 167 A CA 1.445 53.420 52.037 -0.104 0.000 0.627 167 A CB -0.616 18.332 19.000 -0.086 0.000 0.815 167 A HN 0.290 nan 8.150 nan 0.000 0.443 168 N N -0.347 118.286 118.700 -0.112 0.000 2.106 168 N HA -0.124 4.610 4.740 -0.009 0.000 0.188 168 N C 1.602 176.974 175.510 -0.230 0.000 1.029 168 N CA 1.541 54.502 53.050 -0.149 0.000 0.848 168 N CB -0.311 38.164 38.487 -0.020 0.000 1.007 168 N HN 0.146 nan 8.380 nan 0.000 0.423 169 V N 0.480 120.307 119.914 -0.145 0.000 2.343 169 V HA -0.144 3.970 4.120 -0.009 0.000 0.247 169 V C 2.088 177.945 176.094 -0.394 0.000 1.051 169 V CA 1.413 63.604 62.300 -0.181 0.000 1.036 169 V CB -0.409 31.419 31.823 0.007 0.000 0.654 169 V HN 0.357 nan 8.190 nan 0.000 0.451 170 L N 0.047 121.083 121.223 -0.313 0.000 2.017 170 L HA -0.142 4.193 4.340 -0.009 0.000 0.208 170 L C 2.781 179.476 176.870 -0.292 0.000 1.073 170 L CA 1.855 56.510 54.840 -0.308 0.000 0.745 170 L CB -0.828 41.133 42.059 -0.162 0.000 0.894 170 L HN 0.432 nan 8.230 nan 0.000 0.432 171 A N -0.602 121.989 122.820 -0.383 0.000 1.972 171 A HA -0.182 4.133 4.320 -0.009 0.000 0.219 171 A C 2.361 179.648 177.584 -0.494 0.000 1.169 171 A CA 1.259 53.003 52.037 -0.489 0.000 0.635 171 A CB -0.373 18.177 19.000 -0.750 0.000 0.810 171 A HN 0.251 nan 8.150 nan 0.000 0.446 172 R N -1.474 118.741 120.500 -0.475 0.000 2.062 172 R HA -0.121 4.214 4.340 -0.009 0.000 0.229 172 R C 2.121 178.266 176.300 -0.259 0.000 1.128 172 R CA 1.695 57.636 56.100 -0.265 0.000 0.960 172 R CB -1.172 29.019 30.300 -0.182 0.000 0.855 172 R HN 0.773 nan 8.270 nan 0.000 0.432 173 Y N 1.300 121.270 120.300 -0.550 0.000 2.081 173 Y HA -0.246 4.298 4.550 -0.009 0.000 0.280 173 Y C 2.187 177.919 175.900 -0.279 0.000 1.163 173 Y CA 1.586 59.334 58.100 -0.586 0.000 1.135 173 Y CB -0.758 36.984 38.460 -1.196 0.000 0.970 173 Y HN 0.048 nan 8.280 nan 0.000 0.498 174 A N -0.142 122.180 122.820 -0.830 0.000 1.892 174 A HA -0.257 4.057 4.320 -0.009 0.000 0.218 174 A C 2.563 179.922 177.584 -0.374 0.000 1.188 174 A CA 2.349 53.946 52.037 -0.734 0.000 0.631 174 A CB -1.629 17.125 19.000 -0.410 0.000 0.822 174 A HN 0.612 nan 8.150 nan 0.000 0.447 175 S N -0.354 115.206 115.700 -0.232 0.000 2.353 175 S HA -0.170 4.294 4.470 -0.009 0.000 0.222 175 S C 1.912 176.461 174.600 -0.085 0.000 1.035 175 S CA 1.650 59.794 58.200 -0.094 0.000 1.025 175 S CB -0.576 62.613 63.200 -0.019 0.000 0.902 175 S HN 0.489 nan 8.310 nan 0.000 0.440 176 I N 1.034 121.542 120.570 -0.104 0.000 2.163 176 I HA -0.244 3.920 4.170 -0.009 0.000 0.243 176 I C 2.603 178.690 176.117 -0.050 0.000 1.085 176 I CA 1.114 62.385 61.300 -0.049 0.000 1.347 176 I CB -0.682 37.308 38.000 -0.017 0.000 1.044 176 I HN 0.431 nan 8.210 nan 0.000 0.408 177 C N 0.286 119.509 119.300 -0.128 0.000 2.413 177 C HA -0.182 4.273 4.460 -0.009 0.000 0.276 177 C C 2.824 177.787 174.990 -0.044 0.000 1.236 177 C CA 0.808 59.773 59.018 -0.088 0.000 1.735 177 C CB -1.186 26.426 27.740 -0.213 0.000 2.031 177 C HN 0.522 nan 8.230 nan 0.000 0.474 178 Q N -0.078 119.684 119.800 -0.063 0.000 2.226 178 Q HA -0.178 4.156 4.340 -0.009 0.000 0.204 178 Q C 2.227 178.226 176.000 -0.001 0.000 0.975 178 Q CA 0.993 56.790 55.803 -0.010 0.000 0.866 178 Q CB -0.196 28.548 28.738 0.010 0.000 0.915 178 Q HN 0.667 nan 8.270 nan 0.000 0.440 179 Q N 0.037 119.834 119.800 -0.006 0.000 2.378 179 Q HA -0.028 4.306 4.340 -0.009 0.000 0.205 179 Q C 0.311 176.316 176.000 0.009 0.000 0.954 179 Q CA 0.885 56.688 55.803 0.001 0.000 0.901 179 Q CB 0.146 28.886 28.738 0.002 0.000 0.981 179 Q HN 0.398 nan 8.270 nan 0.000 0.483 180 N N -1.047 117.664 118.700 0.017 0.000 2.234 180 N HA 0.212 4.946 4.740 -0.009 0.000 0.227 180 N C 0.260 175.793 175.510 0.037 0.000 1.151 180 N CA 0.418 53.486 53.050 0.031 0.000 0.865 180 N CB 1.292 39.807 38.487 0.047 0.000 1.066 180 N HN 0.207 nan 8.380 nan 0.000 0.515 181 G N 0.870 109.689 108.800 0.031 0.000 2.160 181 G HA2 -0.267 3.688 3.960 -0.009 0.000 0.251 181 G HA3 -0.267 3.688 3.960 -0.009 0.000 0.251 181 G C -0.125 174.809 174.900 0.057 0.000 1.008 181 G CA -0.013 45.111 45.100 0.040 0.000 0.724 181 G HN 0.306 nan 8.290 nan 0.000 0.514 182 I N 0.172 120.775 120.570 0.056 0.000 2.474 182 I HA 0.387 4.552 4.170 -0.009 0.000 0.294 182 I C 0.470 176.630 176.117 0.071 0.000 1.005 182 I CA -1.241 60.105 61.300 0.076 0.000 1.113 182 I CB 2.209 40.256 38.000 0.079 0.000 1.289 182 I HN -0.142 nan 8.210 nan 0.000 0.436 183 V N 8.196 128.182 119.914 0.121 0.000 2.455 183 V HA 0.209 4.323 4.120 -0.009 0.000 0.273 183 V C -2.032 174.138 176.094 0.127 0.000 1.045 183 V CA -1.225 61.138 62.300 0.104 0.000 0.976 183 V CB 0.876 32.759 31.823 0.101 0.000 0.993 183 V HN 0.531 nan 8.190 nan 0.000 0.475 184 P HA 0.403 nan 4.420 nan 0.000 0.297 184 P C -0.645 176.738 177.300 0.139 0.000 1.319 184 P CA -0.393 62.718 63.100 0.020 0.000 0.810 184 P CB 1.305 32.735 31.700 -0.450 0.000 0.947 185 I N 3.967 124.720 120.570 0.304 0.000 2.312 185 I HA 0.125 4.290 4.170 -0.009 0.000 0.291 185 I C 0.412 176.674 176.117 0.241 0.000 1.031 185 I CA -0.902 60.516 61.300 0.197 0.000 1.293 185 I CB 1.292 39.403 38.000 0.185 0.000 1.403 185 I HN 0.051 nan 8.210 nan 0.000 0.484 186 V N 6.683 126.668 119.914 0.118 0.000 2.439 186 V HA 0.086 4.201 4.120 -0.009 0.000 0.271 186 V C 0.308 176.419 176.094 0.029 0.000 1.040 186 V CA -0.339 62.007 62.300 0.077 0.000 1.002 186 V CB 0.699 32.477 31.823 -0.074 0.000 1.000 186 V HN 0.750 nan 8.190 nan 0.000 0.477 187 Q N 7.386 127.221 119.800 0.058 0.000 2.644 187 Q HA 0.324 4.658 4.340 -0.009 0.000 0.245 187 Q C -2.473 173.542 176.000 0.026 0.000 1.064 187 Q CA -1.757 54.068 55.803 0.036 0.000 0.860 187 Q CB 1.691 30.459 28.738 0.051 0.000 1.145 187 Q HN 0.578 nan 8.270 nan 0.000 0.515 188 P HA 0.119 nan 4.420 nan 0.000 0.226 188 P C -0.903 176.397 177.300 -0.001 0.000 1.832 188 P CA -0.131 62.961 63.100 -0.013 0.000 1.092 188 P CB 0.158 31.828 31.700 -0.051 0.000 1.873 189 E N 3.560 123.768 120.200 0.012 0.000 2.217 189 E HA 0.199 4.544 4.350 -0.009 0.000 0.279 189 E C -0.495 176.109 176.600 0.007 0.000 1.068 189 E CA -0.471 55.941 56.400 0.019 0.000 0.882 189 E CB 0.309 30.023 29.700 0.024 0.000 1.039 189 E HN 0.377 nan 8.360 nan 0.000 0.418 190 I N 6.329 126.903 120.570 0.006 0.000 2.321 190 I HA 0.162 4.327 4.170 -0.009 0.000 0.291 190 I C 0.225 176.336 176.117 -0.011 0.000 0.998 190 I CA -0.787 60.505 61.300 -0.014 0.000 1.227 190 I CB 0.958 38.942 38.000 -0.027 0.000 1.368 190 I HN 0.437 nan 8.210 nan 0.000 0.466 191 L N 7.819 129.031 121.223 -0.019 0.000 2.456 191 L HA 0.151 4.486 4.340 -0.009 0.000 0.272 191 L C -1.537 175.315 176.870 -0.029 0.000 1.189 191 L CA -1.250 53.575 54.840 -0.024 0.000 0.846 191 L CB 0.116 42.167 42.059 -0.013 0.000 1.111 191 L HN 0.376 nan 8.230 nan 0.000 0.475 192 P HA -0.021 nan 4.420 nan 0.000 0.241 192 P C -0.173 176.994 177.300 -0.222 0.000 1.191 192 P CA 0.403 63.339 63.100 -0.273 0.000 0.771 192 P CB 0.165 31.355 31.700 -0.849 0.000 0.929 193 D N 0.961 121.300 120.400 -0.101 0.000 2.525 193 D HA 0.248 4.883 4.640 -0.009 0.000 0.235 193 D C 1.162 177.531 176.300 0.115 0.000 1.137 193 D CA 1.624 55.629 54.000 0.007 0.000 0.868 193 D CB 0.380 41.200 40.800 0.033 0.000 1.180 193 D HN 0.119 nan 8.370 nan 0.000 0.465 194 G N 2.141 110.971 108.800 0.050 0.000 2.479 194 G HA2 -0.142 3.813 3.960 -0.009 0.000 0.686 194 G HA3 -0.142 3.813 3.960 -0.009 0.000 0.686 194 G C -0.318 174.513 174.900 -0.114 0.000 1.295 194 G CA -0.239 44.897 45.100 0.060 0.000 0.922 194 G HN 0.577 nan 8.290 nan 0.000 0.582 195 D N -0.442 119.924 120.400 -0.057 0.000 2.525 195 D HA 0.064 4.698 4.640 -0.009 0.000 0.229 195 D C 0.618 176.869 176.300 -0.082 0.000 1.202 195 D CA -0.127 53.816 54.000 -0.094 0.000 0.828 195 D CB -0.454 40.334 40.800 -0.021 0.000 1.008 195 D HN 0.812 nan 8.370 nan 0.000 0.493 196 H N 0.351 119.433 119.070 0.020 0.000 2.652 196 H HA 0.251 4.801 4.556 -0.009 0.000 0.349 196 H C 0.011 175.362 175.328 0.038 0.000 1.099 196 H CA -0.395 55.664 56.048 0.019 0.000 1.417 196 H CB 1.037 30.801 29.762 0.004 0.000 1.457 196 H HN 0.031 nan 8.280 nan 0.000 0.568 197 D N 2.295 122.778 120.400 0.138 0.000 2.433 197 D HA -0.061 4.574 4.640 -0.009 0.000 0.255 197 D C 1.401 177.738 176.300 0.062 0.000 1.226 197 D CA -0.852 53.227 54.000 0.131 0.000 1.015 197 D CB 1.012 41.933 40.800 0.201 0.000 1.091 197 D HN 0.466 nan 8.370 nan 0.000 0.527 198 L N 0.248 121.375 121.223 -0.161 0.000 2.013 198 L HA -0.212 4.122 4.340 -0.009 0.000 0.212 198 L C 2.180 178.999 176.870 -0.085 0.000 1.073 198 L CA 2.072 56.731 54.840 -0.301 0.000 0.753 198 L CB -0.672 40.899 42.059 -0.813 0.000 0.890 198 L HN 0.449 nan 8.230 nan 0.000 0.432 199 K N -1.029 119.358 120.400 -0.022 0.000 2.044 199 K HA -0.267 4.048 4.320 -0.009 0.000 0.210 199 K C 2.277 178.915 176.600 0.064 0.000 1.049 199 K CA 1.797 58.101 56.287 0.029 0.000 0.927 199 K CB -0.301 32.222 32.500 0.038 0.000 0.713 199 K HN 0.171 nan 8.250 nan 0.000 0.443 200 R N 1.138 121.680 120.500 0.069 0.000 2.083 200 R HA -0.153 4.181 4.340 -0.009 0.000 0.237 200 R C 2.360 178.709 176.300 0.082 0.000 1.137 200 R CA 1.805 57.955 56.100 0.083 0.000 0.951 200 R CB -1.065 29.293 30.300 0.097 0.000 0.851 200 R HN 0.382 nan 8.270 nan 0.000 0.434 201 C N 0.269 119.613 119.300 0.074 0.000 2.425 201 C HA -0.052 4.402 4.460 -0.009 0.000 0.277 201 C C 2.688 177.698 174.990 0.033 0.000 1.280 201 C CA 1.313 60.348 59.018 0.028 0.000 1.744 201 C CB -0.932 26.855 27.740 0.078 0.000 1.989 201 C HN 0.705 nan 8.230 nan 0.000 0.491 202 Q N -1.377 118.454 119.800 0.051 0.000 2.050 202 Q HA -0.244 4.090 4.340 -0.009 0.000 0.202 202 Q C 2.118 178.165 176.000 0.079 0.000 0.980 202 Q CA 2.150 57.986 55.803 0.056 0.000 0.840 202 Q CB -0.544 28.227 28.738 0.055 0.000 0.898 202 Q HN 0.831 nan 8.270 nan 0.000 0.424 203 Y N 0.377 120.673 120.300 -0.006 0.000 2.097 203 Y HA -0.263 4.281 4.550 -0.009 0.000 0.282 203 Y C 2.060 177.954 175.900 -0.010 0.000 1.152 203 Y CA 1.817 59.915 58.100 -0.003 0.000 1.136 203 Y CB -0.452 38.006 38.460 -0.003 0.000 0.975 203 Y HN -0.029 nan 8.280 nan 0.000 0.498 204 V N -0.578 119.355 119.914 0.032 0.000 2.343 204 V HA -0.342 3.773 4.120 -0.009 0.000 0.247 204 V C 2.263 178.305 176.094 -0.087 0.000 1.051 204 V CA 2.418 64.683 62.300 -0.059 0.000 1.036 204 V CB -1.146 30.654 31.823 -0.037 0.000 0.654 204 V HN 0.489 nan 8.190 nan 0.000 0.451 205 T N -0.492 114.033 114.554 -0.049 0.000 2.746 205 T HA -0.197 4.147 4.350 -0.009 0.000 0.267 205 T C 1.813 176.483 174.700 -0.050 0.000 1.039 205 T CA 1.669 63.749 62.100 -0.033 0.000 1.142 205 T CB -0.206 68.664 68.868 0.003 0.000 0.866 205 T HN 0.603 nan 8.240 nan 0.000 0.444 206 E N 0.515 120.669 120.200 -0.077 0.000 2.072 206 E HA -0.099 4.246 4.350 -0.009 0.000 0.191 206 E C 2.409 178.933 176.600 -0.128 0.000 0.985 206 E CA 0.702 57.049 56.400 -0.088 0.000 0.801 206 E CB 0.047 29.691 29.700 -0.094 0.000 0.750 206 E HN 0.200 nan 8.360 nan 0.000 0.452 207 K N 0.512 120.779 120.400 -0.221 0.000 2.057 207 K HA -0.109 4.205 4.320 -0.009 0.000 0.206 207 K C 2.397 178.933 176.600 -0.107 0.000 1.050 207 K CA 1.276 57.440 56.287 -0.205 0.000 0.935 207 K CB -0.785 31.536 32.500 -0.298 0.000 0.715 207 K HN 0.223 nan 8.250 nan 0.000 0.439 208 V N -0.969 118.892 119.914 -0.089 0.000 2.427 208 V HA -0.124 3.990 4.120 -0.009 0.000 0.248 208 V C 2.268 178.338 176.094 -0.040 0.000 1.051 208 V CA 1.193 63.458 62.300 -0.058 0.000 1.048 208 V CB -0.854 30.938 31.823 -0.051 0.000 0.666 208 V HN 0.073 nan 8.190 nan 0.000 0.456 209 L N 0.662 121.875 121.223 -0.018 0.000 2.093 209 L HA -0.027 4.307 4.340 -0.009 0.000 0.208 209 L C 3.042 179.977 176.870 0.109 0.000 1.085 209 L CA 1.514 56.381 54.840 0.045 0.000 0.755 209 L CB -0.857 41.246 42.059 0.072 0.000 0.904 209 L HN 0.439 nan 8.230 nan 0.000 0.435 210 A N 0.156 123.006 122.820 0.051 0.000 1.902 210 A HA -0.176 4.139 4.320 -0.009 0.000 0.217 210 A C 2.543 180.155 177.584 0.046 0.000 1.181 210 A CA 1.746 53.819 52.037 0.059 0.000 0.623 210 A CB -0.678 18.327 19.000 0.008 0.000 0.818 210 A HN 0.392 nan 8.150 nan 0.000 0.443 211 A N -0.691 122.129 122.820 0.000 0.000 1.902 211 A HA 0.010 4.324 4.320 -0.009 0.000 0.217 211 A C 2.254 179.810 177.584 -0.047 0.000 1.181 211 A CA 1.727 53.753 52.037 -0.018 0.000 0.623 211 A CB -0.970 18.012 19.000 -0.031 0.000 0.818 211 A HN 0.363 nan 8.150 nan 0.000 0.443 212 V N -1.375 118.484 119.914 -0.091 0.000 2.255 212 V HA -0.309 3.805 4.120 -0.009 0.000 0.247 212 V C 2.378 178.293 176.094 -0.298 0.000 1.051 212 V CA 2.228 64.393 62.300 -0.225 0.000 1.018 212 V CB -0.934 30.689 31.823 -0.333 0.000 0.641 212 V HN 0.704 nan 8.190 nan 0.000 0.445 213 Y N -0.001 120.268 120.300 -0.051 0.000 2.352 213 Y HA -0.204 4.342 4.550 -0.008 0.000 0.292 213 Y C 2.428 178.312 175.900 -0.027 0.000 1.136 213 Y CA 1.773 59.847 58.100 -0.043 0.000 1.227 213 Y CB -0.247 38.188 38.460 -0.042 0.000 0.991 213 Y HN 0.171 nan 8.280 nan 0.000 0.545 214 K N 0.842 121.290 120.400 0.080 0.000 2.057 214 K HA -0.099 4.215 4.320 -0.009 0.000 0.206 214 K C 2.148 178.763 176.600 0.025 0.000 1.050 214 K CA 1.410 57.727 56.287 0.050 0.000 0.935 214 K CB -0.600 31.919 32.500 0.032 0.000 0.715 214 K HN 0.158 nan 8.250 nan 0.000 0.439 215 A N 0.778 123.594 122.820 -0.007 0.000 1.902 215 A HA -0.073 4.242 4.320 -0.009 0.000 0.217 215 A C 2.227 179.812 177.584 0.002 0.000 1.181 215 A CA 1.516 53.556 52.037 0.005 0.000 0.623 215 A CB -0.700 18.256 19.000 -0.074 0.000 0.818 215 A HN 0.315 nan 8.150 nan 0.000 0.443 216 L N -0.587 120.590 121.223 -0.075 0.000 2.046 216 L HA -0.174 4.160 4.340 -0.009 0.000 0.208 216 L C 2.937 179.820 176.870 0.022 0.000 1.077 216 L CA 1.626 56.427 54.840 -0.065 0.000 0.747 216 L CB -0.548 41.447 42.059 -0.107 0.000 0.896 216 L HN 0.542 nan 8.230 nan 0.000 0.432 217 S N -0.232 115.492 115.700 0.041 0.000 2.368 217 S HA -0.198 4.267 4.470 -0.009 0.000 0.225 217 S C 1.615 176.191 174.600 -0.039 0.000 1.030 217 S CA 1.549 59.773 58.200 0.041 0.000 0.999 217 S CB -0.178 63.055 63.200 0.055 0.000 0.844 217 S HN 0.386 nan 8.310 nan 0.000 0.459 218 D N 0.580 120.955 120.400 -0.040 0.000 2.149 218 D HA -0.079 4.555 4.640 -0.009 0.000 0.198 218 D C 1.343 177.431 176.300 -0.354 0.000 0.990 218 D CA 1.132 55.044 54.000 -0.146 0.000 0.839 218 D CB -0.507 40.271 40.800 -0.037 0.000 0.948 218 D HN 0.635 nan 8.370 nan 0.000 0.460 219 H N -0.703 118.208 119.070 -0.265 0.000 2.536 219 H HA 0.066 4.617 4.556 -0.010 0.000 0.276 219 H C -0.156 175.087 175.328 -0.142 0.000 1.019 219 H CA 0.061 55.975 56.048 -0.224 0.000 1.159 219 H CB -0.059 29.634 29.762 -0.114 0.000 1.373 219 H HN 0.382 nan 8.280 nan 0.000 0.584 220 H N -0.584 118.549 119.070 0.105 0.000 2.770 220 H HA -0.130 4.420 4.556 -0.010 0.000 0.309 220 H C -0.135 175.248 175.328 0.093 0.000 1.206 220 H CA -0.091 56.008 56.048 0.084 0.000 1.147 220 H CB -1.473 28.329 29.762 0.066 0.000 1.422 220 H HN 0.240 nan 8.280 nan 0.000 0.420 221 I N 0.899 121.561 120.570 0.154 0.000 2.529 221 I HA -0.046 4.118 4.170 -0.009 0.000 0.284 221 I C 0.962 177.182 176.117 0.171 0.000 1.082 221 I CA -0.314 61.058 61.300 0.120 0.000 1.406 221 I CB -0.208 37.811 38.000 0.032 0.000 1.405 221 I HN 0.235 nan 8.210 nan 0.000 0.548 222 Y N 6.693 127.015 120.300 0.037 0.000 2.627 222 Y HA 0.212 4.755 4.550 -0.011 0.000 0.347 222 Y C 0.973 176.894 175.900 0.035 0.000 1.099 222 Y CA -0.155 57.968 58.100 0.039 0.000 1.408 222 Y CB 0.258 38.735 38.460 0.029 0.000 1.247 222 Y HN 0.527 nan 8.280 nan 0.000 0.506 223 L N 2.794 123.919 121.223 -0.163 0.000 2.089 223 L HA -0.292 4.042 4.340 -0.009 0.000 0.213 223 L C 1.713 178.384 176.870 -0.333 0.000 1.079 223 L CA 1.798 56.536 54.840 -0.169 0.000 0.758 223 L CB -0.213 41.809 42.059 -0.062 0.000 0.891 223 L HN 0.515 nan 8.230 nan 0.000 0.433 224 E N 0.008 119.789 120.200 -0.698 0.000 2.204 224 E HA -0.120 4.225 4.350 -0.009 0.000 0.195 224 E C 1.675 178.040 176.600 -0.391 0.000 0.990 224 E CA 1.068 57.124 56.400 -0.573 0.000 0.821 224 E CB -0.231 29.086 29.700 -0.638 0.000 0.750 224 E HN 0.448 nan 8.360 nan 0.000 0.477 225 G N 0.668 109.240 108.800 -0.380 0.000 3.814 225 G HA2 0.180 4.134 3.960 -0.009 0.000 0.293 225 G HA3 0.180 4.134 3.960 -0.009 0.000 0.293 225 G C -0.180 174.703 174.900 -0.028 0.000 1.243 225 G CA 0.198 45.300 45.100 0.002 0.000 1.053 225 G HN 0.197 nan 8.290 nan 0.000 0.562 226 T N -2.333 112.162 114.554 -0.099 0.000 2.864 226 T HA 0.759 5.104 4.350 -0.009 0.000 0.299 226 T C -0.926 173.715 174.700 -0.098 0.000 1.166 226 T CA -0.848 61.209 62.100 -0.071 0.000 1.007 226 T CB 2.263 71.097 68.868 -0.056 0.000 1.219 226 T HN -0.028 nan 8.240 nan 0.000 0.506 227 L N 1.031 122.206 121.223 -0.079 0.000 2.388 227 L HA 0.698 5.032 4.340 -0.009 0.000 0.264 227 L C -1.425 175.392 176.870 -0.088 0.000 0.998 227 L CA -1.299 53.472 54.840 -0.116 0.000 0.817 227 L CB 2.260 44.229 42.059 -0.150 0.000 1.338 227 L HN 0.616 nan 8.230 nan 0.000 0.414 228 L N 2.891 124.033 121.223 -0.135 0.000 2.313 228 L HA 0.441 4.776 4.340 -0.009 0.000 0.283 228 L C -0.448 176.316 176.870 -0.177 0.000 1.013 228 L CA -0.118 54.642 54.840 -0.133 0.000 0.816 228 L CB 1.258 43.229 42.059 -0.147 0.000 1.236 228 L HN 0.520 nan 8.230 nan 0.000 0.419 229 K N 7.574 127.909 120.400 -0.110 0.000 2.478 229 K HA 0.562 4.877 4.320 -0.009 0.000 0.236 229 K C -2.798 173.772 176.600 -0.051 0.000 1.021 229 K CA -1.452 54.783 56.287 -0.087 0.000 1.010 229 K CB 1.058 33.551 32.500 -0.011 0.000 1.331 229 K HN 0.427 nan 8.250 nan 0.000 0.470 230 P HA 0.248 nan 4.420 nan 0.000 0.310 230 P C -1.430 175.983 177.300 0.188 0.000 1.278 230 P CA -0.835 62.275 63.100 0.016 0.000 0.892 230 P CB 1.117 32.789 31.700 -0.046 0.000 1.352 231 N N 0.034 118.846 118.700 0.187 0.000 2.524 231 N HA 0.247 4.981 4.740 -0.009 0.000 0.283 231 N C -0.031 175.655 175.510 0.294 0.000 1.142 231 N CA -0.397 52.783 53.050 0.216 0.000 0.984 231 N CB 0.704 39.255 38.487 0.108 0.000 1.155 231 N HN 0.372 nan 8.380 nan 0.000 0.467 232 M N 0.858 120.564 119.600 0.177 0.000 2.241 232 M HA 0.125 4.599 4.480 -0.009 0.000 0.335 232 M C -0.055 176.259 176.300 0.024 0.000 1.122 232 M CA -0.714 54.571 55.300 -0.025 0.000 1.164 232 M CB 1.255 33.679 32.600 -0.293 0.000 1.459 232 M HN 0.230 nan 8.290 nan 0.000 0.461 233 V N 2.708 122.632 119.914 0.017 0.000 2.397 233 V HA 0.203 4.318 4.120 -0.009 0.000 0.262 233 V C 0.450 176.521 176.094 -0.038 0.000 1.047 233 V CA 0.003 62.307 62.300 0.007 0.000 1.003 233 V CB -0.409 31.423 31.823 0.014 0.000 1.037 233 V HN 1.003 nan 8.190 nan 0.000 0.480 234 T N 4.345 118.881 114.554 -0.029 0.000 2.865 234 T HA 0.676 5.021 4.350 -0.009 0.000 0.294 234 T C -3.024 171.642 174.700 -0.058 0.000 1.119 234 T CA -2.115 59.950 62.100 -0.060 0.000 1.007 234 T CB 2.677 71.544 68.868 -0.001 0.000 1.225 234 T HN 0.359 nan 8.240 nan 0.000 0.515 235 P HA 0.349 nan 4.420 nan 0.000 0.276 235 P C 0.549 177.781 177.300 -0.113 0.000 1.252 235 P CA -0.092 62.963 63.100 -0.075 0.000 0.802 235 P CB 0.287 32.024 31.700 0.062 0.000 1.035 236 G N -0.164 108.368 108.800 -0.445 0.000 2.614 236 G HA2 -0.047 3.908 3.960 -0.009 0.000 0.239 236 G HA3 -0.047 3.908 3.960 -0.009 0.000 0.239 236 G C 0.765 175.575 174.900 -0.149 0.000 1.240 236 G CA -0.151 44.576 45.100 -0.622 0.000 0.842 236 G HN 0.603 nan 8.290 nan 0.000 0.584 237 H N 0.929 119.929 119.070 -0.117 0.000 2.489 237 H HA -0.063 4.487 4.556 -0.009 0.000 0.293 237 H C 2.499 177.796 175.328 -0.052 0.000 1.066 237 H CA 0.758 56.775 56.048 -0.051 0.000 1.305 237 H CB 0.391 30.141 29.762 -0.020 0.000 1.386 237 H HN 0.506 nan 8.280 nan 0.000 0.551 238 A N 0.320 123.166 122.820 0.042 0.000 2.275 238 A HA 0.057 4.372 4.320 -0.009 0.000 0.212 238 A C 0.830 178.405 177.584 -0.014 0.000 1.201 238 A CA -0.307 51.736 52.037 0.010 0.000 0.843 238 A CB -0.279 18.723 19.000 0.003 0.000 0.873 238 A HN 0.435 nan 8.150 nan 0.000 0.492 239 C N 1.720 121.001 119.300 -0.032 0.000 2.648 239 C HA 0.333 4.788 4.460 -0.009 0.000 0.419 239 C C 2.249 177.244 174.990 0.007 0.000 1.352 239 C CA 0.719 59.730 59.018 -0.012 0.000 1.816 239 C CB -0.263 27.483 27.740 0.009 0.000 2.598 239 C HN 0.651 nan 8.230 nan 0.000 0.598 240 T N 1.899 116.449 114.554 -0.006 0.000 3.043 240 T HA -0.014 4.331 4.350 -0.009 0.000 0.263 240 T C 0.828 175.492 174.700 -0.060 0.000 1.094 240 T CA 0.533 62.617 62.100 -0.026 0.000 1.127 240 T CB -0.176 68.675 68.868 -0.028 0.000 0.905 240 T HN 0.808 nan 8.240 nan 0.000 0.490 241 Q N 2.040 121.797 119.800 -0.072 0.000 2.255 241 Q HA 0.145 4.480 4.340 -0.009 0.000 0.280 241 Q C -0.314 175.462 176.000 -0.373 0.000 1.068 241 Q CA 0.588 56.249 55.803 -0.237 0.000 0.911 241 Q CB 0.604 29.203 28.738 -0.231 0.000 1.157 241 Q HN 0.512 nan 8.270 nan 0.000 0.380 242 K N 3.224 123.377 120.400 -0.412 0.000 2.249 242 K HA 0.266 4.580 4.320 -0.009 0.000 0.280 242 K C -0.941 175.326 176.600 -0.556 0.000 1.033 242 K CA -0.065 56.028 56.287 -0.324 0.000 0.946 242 K CB 0.714 33.098 32.500 -0.193 0.000 1.005 242 K HN 0.429 nan 8.250 nan 0.000 0.469 243 Y N -0.156 120.104 120.300 -0.067 0.000 2.477 243 Y HA 0.112 4.657 4.550 -0.009 0.000 0.347 243 Y C 0.488 176.303 175.900 -0.141 0.000 0.981 243 Y CA -0.895 57.161 58.100 -0.074 0.000 1.033 243 Y CB 2.006 40.437 38.460 -0.049 0.000 1.245 243 Y HN 0.622 nan 8.280 nan 0.000 0.455 244 S N 0.775 116.494 115.700 0.032 0.000 2.645 244 S HA 0.176 4.640 4.470 -0.009 0.000 0.266 244 S C 0.610 175.151 174.600 -0.098 0.000 1.258 244 S CA -0.573 57.569 58.200 -0.098 0.000 0.990 244 S CB 0.613 63.803 63.200 -0.015 0.000 0.967 244 S HN 0.775 nan 8.310 nan 0.000 0.556 245 H N 1.074 120.180 119.070 0.061 0.000 2.423 245 H HA -0.052 4.499 4.556 -0.009 0.000 0.297 245 H C 2.160 177.511 175.328 0.039 0.000 1.075 245 H CA 1.809 57.883 56.048 0.045 0.000 1.342 245 H CB -0.226 29.558 29.762 0.038 0.000 1.395 245 H HN 0.946 nan 8.280 nan 0.000 0.530 246 E N 1.394 121.682 120.200 0.145 0.000 2.150 246 E HA -0.142 4.203 4.350 -0.009 0.000 0.193 246 E C 1.581 178.227 176.600 0.077 0.000 0.985 246 E CA 0.886 57.346 56.400 0.100 0.000 0.814 246 E CB -0.111 29.638 29.700 0.082 0.000 0.752 246 E HN 0.501 nan 8.360 nan 0.000 0.466 247 E N 0.750 120.995 120.200 0.075 0.000 2.046 247 E HA -0.126 4.219 4.350 -0.009 0.000 0.190 247 E C 2.177 178.795 176.600 0.029 0.000 0.982 247 E CA 0.925 57.364 56.400 0.065 0.000 0.800 247 E CB 0.001 29.768 29.700 0.113 0.000 0.756 247 E HN 0.273 nan 8.360 nan 0.000 0.449 248 I N 1.352 121.937 120.570 0.025 0.000 2.194 248 I HA -0.291 3.874 4.170 -0.009 0.000 0.246 248 I C 2.501 178.621 176.117 0.005 0.000 1.093 248 I CA 1.342 62.639 61.300 -0.006 0.000 1.355 248 I CB -1.357 36.661 38.000 0.030 0.000 1.046 248 I HN 0.065 nan 8.210 nan 0.000 0.413 249 A N 0.171 123.014 122.820 0.038 0.000 1.877 249 A HA -0.251 4.063 4.320 -0.009 0.000 0.216 249 A C 2.346 179.964 177.584 0.057 0.000 1.186 249 A CA 1.920 53.983 52.037 0.043 0.000 0.620 249 A CB -0.608 18.431 19.000 0.065 0.000 0.822 249 A HN 0.333 nan 8.150 nan 0.000 0.443 250 M N -0.021 119.613 119.600 0.056 0.000 2.117 250 M HA -0.040 4.434 4.480 -0.009 0.000 0.262 250 M C 2.232 178.567 176.300 0.058 0.000 1.065 250 M CA 1.658 56.994 55.300 0.061 0.000 1.114 250 M CB -0.577 32.056 32.600 0.054 0.000 1.361 250 M HN 0.413 nan 8.290 nan 0.000 0.408 251 A N -1.218 121.624 122.820 0.037 0.000 1.858 251 A HA -0.178 4.136 4.320 -0.009 0.000 0.216 251 A C 2.191 179.805 177.584 0.051 0.000 1.190 251 A CA 2.419 54.474 52.037 0.029 0.000 0.617 251 A CB -1.430 17.561 19.000 -0.015 0.000 0.827 251 A HN 0.545 nan 8.150 nan 0.000 0.443 252 T N -0.260 114.326 114.554 0.053 0.000 2.674 252 T HA -0.129 4.215 4.350 -0.009 0.000 0.265 252 T C 1.891 176.684 174.700 0.155 0.000 1.039 252 T CA 1.644 63.804 62.100 0.100 0.000 1.150 252 T CB -0.584 68.319 68.868 0.058 0.000 0.864 252 T HN 0.140 nan 8.240 nan 0.000 0.427 253 V N 1.698 121.708 119.914 0.159 0.000 2.287 253 V HA -0.214 3.901 4.120 -0.009 0.000 0.248 253 V C 2.824 179.025 176.094 0.178 0.000 1.053 253 V CA 2.132 64.554 62.300 0.203 0.000 1.027 253 V CB -1.289 30.642 31.823 0.181 0.000 0.646 253 V HN 0.546 nan 8.190 nan 0.000 0.447 254 T N 0.503 115.131 114.554 0.125 0.000 2.684 254 T HA -0.234 4.111 4.350 -0.009 0.000 0.267 254 T C 2.057 176.816 174.700 0.099 0.000 1.036 254 T CA 1.849 64.011 62.100 0.103 0.000 1.148 254 T CB -0.508 68.406 68.868 0.077 0.000 0.863 254 T HN 0.591 nan 8.240 nan 0.000 0.436 255 A N 1.069 123.939 122.820 0.083 0.000 1.902 255 A HA 0.008 4.322 4.320 -0.009 0.000 0.217 255 A C 2.322 179.931 177.584 0.043 0.000 1.181 255 A CA 1.238 53.309 52.037 0.057 0.000 0.623 255 A CB -0.784 18.245 19.000 0.048 0.000 0.818 255 A HN 0.496 nan 8.150 nan 0.000 0.443 256 L N -1.516 119.734 121.223 0.046 0.000 2.072 256 L HA -0.111 4.223 4.340 -0.009 0.000 0.205 256 L C 2.783 179.728 176.870 0.125 0.000 1.079 256 L CA 1.250 56.046 54.840 -0.074 0.000 0.752 256 L CB -0.508 41.403 42.059 -0.247 0.000 0.906 256 L HN 0.307 nan 8.230 nan 0.000 0.436 257 R N 0.141 120.835 120.500 0.323 0.000 2.127 257 R HA -0.117 4.217 4.340 -0.009 0.000 0.238 257 R C 2.222 178.635 176.300 0.187 0.000 1.134 257 R CA 1.194 57.510 56.100 0.359 0.000 0.975 257 R CB -0.112 30.320 30.300 0.220 0.000 0.865 257 R HN 0.347 nan 8.270 nan 0.000 0.447 258 R N -0.866 119.702 120.500 0.113 0.000 2.297 258 R HA 0.016 4.351 4.340 -0.009 0.000 0.197 258 R C 1.322 177.642 176.300 0.033 0.000 0.943 258 R CA 1.385 57.522 56.100 0.063 0.000 1.038 258 R CB 0.492 30.820 30.300 0.047 0.000 0.957 258 R HN 0.315 nan 8.270 nan 0.000 0.484 259 T N -4.691 109.873 114.554 0.016 0.000 3.010 259 T HA 0.167 4.512 4.350 -0.009 0.000 0.253 259 T C 0.428 175.020 174.700 -0.180 0.000 0.939 259 T CA -0.285 61.795 62.100 -0.033 0.000 0.910 259 T CB 0.374 69.243 68.868 0.002 0.000 1.226 259 T HN -0.176 nan 8.240 nan 0.000 0.508 260 V N 4.408 124.192 119.914 -0.218 0.000 2.368 260 V HA 0.417 4.531 4.120 -0.009 0.000 0.266 260 V C -2.542 173.504 176.094 -0.079 0.000 1.045 260 V CA -2.046 59.960 62.300 -0.489 0.000 0.899 260 V CB 0.698 32.066 31.823 -0.757 0.000 1.006 260 V HN 0.232 nan 8.190 nan 0.000 0.470 261 P HA 0.160 nan 4.420 nan 0.000 0.269 261 P C -2.061 175.353 177.300 0.189 0.000 1.209 261 P CA -1.188 61.891 63.100 -0.035 0.000 0.776 261 P CB 0.189 31.806 31.700 -0.138 0.000 0.876 262 P HA -0.163 nan 4.420 nan 0.000 0.223 262 P C 0.985 178.309 177.300 0.039 0.000 1.144 262 P CA 1.352 64.440 63.100 -0.020 0.000 0.783 262 P CB -0.278 31.344 31.700 -0.130 0.000 0.771 263 A N -0.892 121.946 122.820 0.030 0.000 2.119 263 A HA -0.010 4.305 4.320 -0.009 0.000 0.217 263 A C 1.009 178.586 177.584 -0.011 0.000 1.153 263 A CA 0.494 52.527 52.037 -0.007 0.000 0.692 263 A CB -0.955 18.021 19.000 -0.041 0.000 0.799 263 A HN 0.040 nan 8.150 nan 0.000 0.458 264 V N 1.469 121.421 119.914 0.063 0.000 2.439 264 V HA 0.026 4.141 4.120 -0.009 0.000 0.271 264 V C 1.545 177.677 176.094 0.065 0.000 1.040 264 V CA 0.651 62.963 62.300 0.020 0.000 1.002 264 V CB 0.500 32.292 31.823 -0.051 0.000 1.000 264 V HN 0.541 nan 8.190 nan 0.000 0.477 265 T N 3.597 118.092 114.554 -0.098 0.000 2.803 265 T HA 0.062 4.406 4.350 -0.009 0.000 0.269 265 T C 0.793 175.430 174.700 -0.105 0.000 1.052 265 T CA 1.424 63.407 62.100 -0.196 0.000 1.136 265 T CB -0.052 68.509 68.868 -0.511 0.000 0.864 265 T HN 0.992 nan 8.240 nan 0.000 0.467 266 G N -0.606 108.133 108.800 -0.102 0.000 2.556 266 G HA2 0.465 4.419 3.960 -0.009 0.000 0.294 266 G HA3 0.465 4.419 3.960 -0.009 0.000 0.294 266 G C -2.031 172.743 174.900 -0.211 0.000 1.516 266 G CA -0.782 44.255 45.100 -0.106 0.000 0.824 266 G HN 0.049 nan 8.290 nan 0.000 0.535 267 V N 1.462 121.220 119.914 -0.261 0.000 2.357 267 V HA 0.606 4.720 4.120 -0.009 0.000 0.284 267 V C 0.344 176.186 176.094 -0.420 0.000 1.018 267 V CA -0.329 61.712 62.300 -0.432 0.000 0.841 267 V CB 1.483 32.919 31.823 -0.644 0.000 0.991 267 V HN 1.057 nan 8.190 nan 0.000 0.437 268 T N 2.478 116.815 114.554 -0.363 0.000 2.832 268 T HA 0.587 4.931 4.350 -0.009 0.000 0.313 268 T C -0.467 174.113 174.700 -0.201 0.000 1.035 268 T CA -0.387 61.548 62.100 -0.275 0.000 0.950 268 T CB -0.103 68.628 68.868 -0.229 0.000 0.984 268 T HN 0.128 nan 8.240 nan 0.000 0.486 269 F N 3.070 122.988 119.950 -0.054 0.000 2.459 269 F HA 0.477 4.998 4.527 -0.009 0.000 0.346 269 F C 0.615 176.495 175.800 0.134 0.000 1.128 269 F CA -1.264 56.763 58.000 0.046 0.000 1.268 269 F CB 0.615 39.679 39.000 0.106 0.000 1.161 269 F HN 0.622 nan 8.300 nan 0.000 0.583 270 L N -0.178 121.325 121.223 0.466 0.000 2.334 270 L HA 0.594 4.928 4.340 -0.009 0.000 0.270 270 L C 0.862 178.015 176.870 0.472 0.000 1.018 270 L CA -0.525 54.583 54.840 0.445 0.000 0.811 270 L CB 1.436 43.649 42.059 0.256 0.000 1.271 270 L HN 0.574 nan 8.230 nan 0.000 0.443 271 S N 0.183 116.067 115.700 0.306 0.000 2.402 271 S HA 0.074 4.538 4.470 -0.009 0.000 0.229 271 S C 1.409 176.023 174.600 0.024 0.000 1.021 271 S CA 0.337 58.497 58.200 -0.066 0.000 0.974 271 S CB -1.171 61.796 63.200 -0.389 0.000 0.800 271 S HN 1.924 nan 8.310 nan 0.000 0.484 272 G N 1.240 110.091 108.800 0.085 0.000 2.338 272 G HA2 0.140 4.095 3.960 -0.009 0.000 0.296 272 G HA3 0.140 4.095 3.960 -0.009 0.000 0.296 272 G C 1.032 176.026 174.900 0.156 0.000 1.040 272 G CA 0.445 45.606 45.100 0.102 0.000 1.004 272 G HN 1.790 nan 8.290 nan 0.000 0.509 273 G N -1.770 107.094 108.800 0.107 0.000 2.189 273 G HA2 -0.298 3.657 3.960 -0.009 0.000 0.267 273 G HA3 -0.298 3.657 3.960 -0.009 0.000 0.267 273 G C 0.538 175.440 174.900 0.002 0.000 0.975 273 G CA 1.299 46.455 45.100 0.094 0.000 0.644 273 G HN 1.145 nan 8.290 nan 0.000 0.537 274 Q N 0.591 120.388 119.800 -0.006 0.000 2.443 274 Q HA 0.526 4.861 4.340 -0.009 0.000 0.232 274 Q C 1.126 177.068 176.000 -0.097 0.000 1.026 274 Q CA 0.251 56.025 55.803 -0.050 0.000 0.924 274 Q CB 0.789 29.491 28.738 -0.059 0.000 1.256 274 Q HN 0.648 nan 8.270 nan 0.000 0.519 275 S N -0.133 115.517 115.700 -0.084 0.000 2.624 275 S HA 0.068 4.533 4.470 -0.009 0.000 0.263 275 S C 0.715 175.237 174.600 -0.129 0.000 1.287 275 S CA -0.588 57.559 58.200 -0.089 0.000 0.990 275 S CB 0.908 64.075 63.200 -0.056 0.000 0.950 275 S HN 0.662 nan 8.310 nan 0.000 0.561 276 E N 0.682 120.811 120.200 -0.119 0.000 2.070 276 E HA -0.262 4.083 4.350 -0.009 0.000 0.197 276 E C 1.930 178.446 176.600 -0.140 0.000 1.004 276 E CA 1.752 58.067 56.400 -0.142 0.000 0.805 276 E CB -0.224 29.422 29.700 -0.090 0.000 0.744 276 E HN 0.894 nan 8.360 nan 0.000 0.451 277 E N 0.987 121.137 120.200 -0.083 0.000 2.031 277 E HA -0.262 4.083 4.350 -0.009 0.000 0.193 277 E C 2.116 178.678 176.600 -0.064 0.000 0.994 277 E CA 1.320 57.691 56.400 -0.048 0.000 0.800 277 E CB 0.001 29.698 29.700 -0.004 0.000 0.752 277 E HN 0.185 nan 8.360 nan 0.000 0.447 278 E N -0.240 119.926 120.200 -0.056 0.000 2.114 278 E HA -0.278 4.067 4.350 -0.009 0.000 0.199 278 E C 1.872 178.422 176.600 -0.083 0.000 1.008 278 E CA 1.323 57.699 56.400 -0.039 0.000 0.810 278 E CB -0.185 29.511 29.700 -0.008 0.000 0.739 278 E HN 0.381 nan 8.360 nan 0.000 0.456 279 A N 0.076 122.798 122.820 -0.163 0.000 1.877 279 A HA -0.178 4.136 4.320 -0.009 0.000 0.216 279 A C 2.357 179.908 177.584 -0.054 0.000 1.186 279 A CA 1.899 53.793 52.037 -0.238 0.000 0.620 279 A CB -0.544 18.036 19.000 -0.700 0.000 0.822 279 A HN 0.263 nan 8.150 nan 0.000 0.443 280 S N -0.232 115.398 115.700 -0.117 0.000 2.355 280 S HA -0.060 4.404 4.470 -0.009 0.000 0.222 280 S C 1.841 176.399 174.600 -0.070 0.000 1.031 280 S CA 1.291 59.388 58.200 -0.173 0.000 0.993 280 S CB -0.468 62.444 63.200 -0.479 0.000 0.859 280 S HN 0.516 nan 8.310 nan 0.000 0.453 281 I N 2.258 122.796 120.570 -0.054 0.000 2.163 281 I HA -0.235 3.929 4.170 -0.009 0.000 0.243 281 I C 2.101 178.136 176.117 -0.137 0.000 1.085 281 I CA 1.063 62.303 61.300 -0.102 0.000 1.347 281 I CB -0.435 37.391 38.000 -0.289 0.000 1.044 281 I HN 0.263 nan 8.210 nan 0.000 0.408 282 N N 0.605 119.246 118.700 -0.098 0.000 2.188 282 N HA -0.145 4.589 4.740 -0.009 0.000 0.184 282 N C 1.781 177.275 175.510 -0.026 0.000 1.018 282 N CA 1.038 54.069 53.050 -0.030 0.000 0.858 282 N CB -0.352 38.136 38.487 0.002 0.000 0.989 282 N HN 0.224 nan 8.380 nan 0.000 0.426 283 L N 1.485 122.713 121.223 0.009 0.000 2.093 283 L HA -0.032 4.303 4.340 -0.009 0.000 0.208 283 L C 1.816 178.732 176.870 0.078 0.000 1.085 283 L CA 1.528 56.401 54.840 0.054 0.000 0.755 283 L CB -0.928 41.222 42.059 0.153 0.000 0.904 283 L HN 0.056 nan 8.230 nan 0.000 0.435 284 N N -0.055 118.688 118.700 0.071 0.000 2.084 284 N HA -0.192 4.543 4.740 -0.009 0.000 0.190 284 N C 1.885 177.440 175.510 0.077 0.000 1.030 284 N CA 1.812 54.920 53.050 0.096 0.000 0.849 284 N CB -0.316 38.255 38.487 0.139 0.000 1.012 284 N HN 0.460 nan 8.380 nan 0.000 0.423 285 A N 0.538 123.389 122.820 0.052 0.000 1.917 285 A HA -0.141 4.173 4.320 -0.009 0.000 0.219 285 A C 2.357 179.982 177.584 0.068 0.000 1.182 285 A CA 1.424 53.496 52.037 0.059 0.000 0.633 285 A CB -0.935 18.105 19.000 0.067 0.000 0.819 285 A HN 0.444 nan 8.150 nan 0.000 0.448 286 I N 0.063 120.669 120.570 0.061 0.000 2.208 286 I HA -0.265 3.899 4.170 -0.009 0.000 0.245 286 I C 1.810 178.002 176.117 0.124 0.000 1.097 286 I CA 1.297 62.648 61.300 0.086 0.000 1.363 286 I CB -0.350 37.688 38.000 0.063 0.000 1.051 286 I HN 0.358 nan 8.210 nan 0.000 0.413 287 N N 0.457 119.230 118.700 0.121 0.000 2.515 287 N HA -0.084 4.651 4.740 -0.009 0.000 0.185 287 N C 1.482 177.044 175.510 0.088 0.000 1.109 287 N CA 0.646 53.766 53.050 0.116 0.000 0.903 287 N CB 0.144 38.700 38.487 0.116 0.000 0.969 287 N HN 0.347 nan 8.380 nan 0.000 0.450 288 K N 0.498 120.946 120.400 0.079 0.000 2.242 288 K HA 0.055 4.369 4.320 -0.009 0.000 0.200 288 K C 0.648 177.284 176.600 0.060 0.000 1.050 288 K CA -0.142 56.183 56.287 0.063 0.000 0.981 288 K CB -0.577 31.958 32.500 0.058 0.000 0.795 288 K HN 0.051 nan 8.250 nan 0.000 0.477 289 C N 4.280 123.623 119.300 0.070 0.000 2.271 289 C HA -0.008 4.447 4.460 -0.009 0.000 0.397 289 C C -1.171 173.853 174.990 0.055 0.000 1.533 289 C CA -1.169 57.890 59.018 0.068 0.000 1.433 289 C CB -0.142 27.649 27.740 0.086 0.000 2.511 289 C HN 0.236 nan 8.230 nan 0.000 0.610 290 P HA -0.048 nan 4.420 nan 0.000 0.234 290 P C 0.023 177.338 177.300 0.025 0.000 1.162 290 P CA 1.082 64.200 63.100 0.031 0.000 0.759 290 P CB -0.033 31.684 31.700 0.028 0.000 0.813 291 L N -1.063 120.181 121.223 0.034 0.000 2.421 291 L HA 0.171 4.505 4.340 -0.009 0.000 0.263 291 L C 0.749 177.620 176.870 0.001 0.000 1.122 291 L CA -1.044 53.810 54.840 0.024 0.000 0.804 291 L CB 0.238 42.324 42.059 0.046 0.000 1.150 291 L HN -0.106 nan 8.230 nan 0.000 0.457 292 L N 2.593 123.796 121.223 -0.034 0.000 2.360 292 L HA 0.173 4.508 4.340 -0.009 0.000 0.276 292 L C -0.500 176.272 176.870 -0.164 0.000 1.121 292 L CA 0.237 55.022 54.840 -0.091 0.000 0.845 292 L CB 0.422 42.415 42.059 -0.111 0.000 1.143 292 L HN 0.664 nan 8.230 nan 0.000 0.452 293 K N 7.277 127.559 120.400 -0.197 0.000 2.521 293 K HA 0.346 4.661 4.320 -0.009 0.000 0.248 293 K C -1.742 174.557 176.600 -0.501 0.000 0.978 293 K CA -1.428 54.659 56.287 -0.334 0.000 0.947 293 K CB 1.412 33.926 32.500 0.024 0.000 1.165 293 K HN 0.408 nan 8.250 nan 0.000 0.445 294 P HA -0.092 nan 4.420 nan 0.000 0.237 294 P C -0.693 176.266 177.300 -0.568 0.000 1.178 294 P CA 0.526 63.166 63.100 -0.766 0.000 0.766 294 P CB 0.255 31.440 31.700 -0.857 0.000 0.876 295 W N -0.063 121.207 121.300 -0.050 0.000 2.706 295 W HA 0.670 5.327 4.660 -0.005 0.000 0.346 295 W C -0.360 176.122 176.519 -0.062 0.000 1.071 295 W CA -1.644 55.658 57.345 -0.071 0.000 1.206 295 W CB 0.815 30.212 29.460 -0.105 0.000 1.413 295 W HN -0.200 nan 8.180 nan 0.000 0.542 296 A N 2.964 125.888 122.820 0.173 0.000 2.522 296 A HA 0.390 4.704 4.320 -0.009 0.000 0.256 296 A C -0.419 177.209 177.584 0.073 0.000 1.086 296 A CA -0.026 52.059 52.037 0.081 0.000 0.763 296 A CB -0.023 18.976 19.000 -0.001 0.000 1.024 296 A HN 0.650 nan 8.150 nan 0.000 0.502 297 L N 3.914 125.203 121.223 0.109 0.000 2.272 297 L HA 0.387 4.721 4.340 -0.009 0.000 0.284 297 L C 0.707 177.651 176.870 0.123 0.000 1.045 297 L CA -0.170 54.747 54.840 0.128 0.000 0.842 297 L CB 0.924 43.144 42.059 0.268 0.000 1.224 297 L HN 0.907 nan 8.230 nan 0.000 0.430 298 T N 2.137 116.703 114.554 0.021 0.000 2.598 298 T HA 0.673 5.018 4.350 -0.009 0.000 0.254 298 T C -0.961 173.736 174.700 -0.005 0.000 0.889 298 T CA -0.361 61.730 62.100 -0.015 0.000 1.091 298 T CB 1.090 69.799 68.868 -0.266 0.000 1.437 298 T HN 0.231 nan 8.240 nan 0.000 0.542 299 F N -0.226 119.580 119.950 -0.240 0.000 2.598 299 F HA 0.848 5.370 4.527 -0.009 0.000 0.327 299 F C -0.003 175.565 175.800 -0.387 0.000 1.057 299 F CA -1.162 56.512 58.000 -0.544 0.000 0.957 299 F CB 1.776 40.114 39.000 -1.104 0.000 1.278 299 F HN 0.369 nan 8.300 nan 0.000 0.484 300 S N 1.405 116.985 115.700 -0.199 0.000 2.605 300 S HA 0.385 4.849 4.470 -0.009 0.000 0.142 300 S C -1.704 173.041 174.600 0.242 0.000 1.452 300 S CA -0.305 57.898 58.200 0.006 0.000 1.240 300 S CB -0.599 62.603 63.200 0.005 0.000 1.538 300 S HN 0.653 nan 8.310 nan 0.000 0.394 301 Y N 0.784 121.257 120.300 0.289 0.000 2.323 301 Y HA 0.526 5.071 4.550 -0.008 0.000 0.331 301 Y C 1.490 177.477 175.900 0.145 0.000 1.092 301 Y CA -0.714 57.502 58.100 0.193 0.000 1.150 301 Y CB 1.741 40.293 38.460 0.154 0.000 1.200 301 Y HN 0.558 nan 8.280 nan 0.000 0.472 302 G N 2.169 111.129 108.800 0.267 0.000 2.687 302 G HA2 0.006 3.960 3.960 -0.009 0.000 0.222 302 G HA3 0.006 3.960 3.960 -0.009 0.000 0.222 302 G C 1.275 176.242 174.900 0.112 0.000 1.445 302 G CA -0.230 44.963 45.100 0.156 0.000 0.836 302 G HN 0.550 nan 8.290 nan 0.000 0.598 303 R N 0.699 121.239 120.500 0.066 0.000 2.096 303 R HA -0.004 4.331 4.340 -0.009 0.000 0.235 303 R C 2.742 179.039 176.300 -0.005 0.000 1.127 303 R CA 1.137 57.251 56.100 0.024 0.000 0.968 303 R CB -0.344 29.955 30.300 -0.002 0.000 0.861 303 R HN 0.336 nan 8.270 nan 0.000 0.440 304 A N 0.493 123.278 122.820 -0.059 0.000 2.172 304 A HA -0.040 4.274 4.320 -0.009 0.000 0.216 304 A C 1.863 179.437 177.584 -0.017 0.000 1.154 304 A CA 0.945 52.888 52.037 -0.158 0.000 0.701 304 A CB -0.099 18.556 19.000 -0.574 0.000 0.789 304 A HN 0.198 nan 8.150 nan 0.000 0.465 305 L N -2.497 118.789 121.223 0.106 0.000 2.642 305 L HA 0.068 4.403 4.340 -0.009 0.000 0.233 305 L C 2.303 179.299 176.870 0.211 0.000 1.077 305 L CA 0.394 55.354 54.840 0.200 0.000 0.879 305 L CB 0.035 42.291 42.059 0.328 0.000 1.151 305 L HN 0.385 nan 8.230 nan 0.000 0.495 306 Q N -0.318 119.558 119.800 0.128 0.000 2.442 306 Q HA 0.173 4.507 4.340 -0.009 0.000 0.228 306 Q C 2.351 178.416 176.000 0.109 0.000 0.902 306 Q CA 0.692 56.570 55.803 0.124 0.000 0.933 306 Q CB 0.162 28.986 28.738 0.144 0.000 1.071 306 Q HN 0.365 nan 8.270 nan 0.000 0.562 307 A N 1.298 124.153 122.820 0.058 0.000 1.923 307 A HA -0.333 3.981 4.320 -0.009 0.000 0.222 307 A C 2.217 179.818 177.584 0.028 0.000 1.258 307 A CA 2.512 54.563 52.037 0.023 0.000 0.670 307 A CB -0.915 18.076 19.000 -0.015 0.000 0.834 307 A HN 0.297 nan 8.150 nan 0.000 0.470 308 S N -0.966 114.756 115.700 0.036 0.000 2.395 308 S HA 0.165 4.629 4.470 -0.009 0.000 0.225 308 S C 2.246 176.898 174.600 0.086 0.000 1.027 308 S CA 0.900 59.123 58.200 0.038 0.000 0.965 308 S CB -0.372 62.843 63.200 0.025 0.000 0.812 308 S HN 0.874 nan 8.310 nan 0.000 0.482 309 A N 1.055 123.950 122.820 0.125 0.000 2.019 309 A HA 0.007 4.321 4.320 -0.009 0.000 0.219 309 A C 1.995 179.717 177.584 0.230 0.000 1.164 309 A CA 0.975 53.112 52.037 0.167 0.000 0.644 309 A CB -0.482 18.619 19.000 0.168 0.000 0.805 309 A HN 0.404 nan 8.150 nan 0.000 0.449 310 L N -0.693 120.658 121.223 0.212 0.000 2.217 310 L HA -0.005 4.330 4.340 -0.009 0.000 0.211 310 L C 1.986 178.975 176.870 0.198 0.000 1.107 310 L CA 1.618 56.599 54.840 0.234 0.000 0.783 310 L CB -0.232 41.883 42.059 0.094 0.000 0.919 310 L HN 0.175 nan 8.230 nan 0.000 0.442 311 K N -0.997 119.474 120.400 0.118 0.000 2.365 311 K HA 0.162 4.476 4.320 -0.009 0.000 0.197 311 K C 1.864 178.520 176.600 0.093 0.000 1.042 311 K CA 0.818 57.145 56.287 0.067 0.000 0.987 311 K CB 0.159 32.664 32.500 0.008 0.000 0.779 311 K HN 0.365 nan 8.250 nan 0.000 0.484 312 A N 0.341 123.250 122.820 0.148 0.000 1.903 312 A HA -0.124 4.191 4.320 -0.009 0.000 0.213 312 A C 1.930 179.653 177.584 0.231 0.000 1.185 312 A CA 0.630 52.760 52.037 0.156 0.000 0.628 312 A CB -0.598 18.495 19.000 0.154 0.000 0.830 312 A HN 0.432 nan 8.150 nan 0.000 0.446 313 W N 0.414 121.770 121.300 0.093 0.000 2.380 313 W HA 0.124 4.779 4.660 -0.009 0.000 0.317 313 W C 1.635 178.201 176.519 0.079 0.000 1.196 313 W CA 2.244 59.663 57.345 0.124 0.000 1.307 313 W CB -0.713 28.863 29.460 0.195 0.000 1.157 313 W HN 0.713 nan 8.180 nan 0.000 0.483 314 G N -0.290 108.515 108.800 0.009 0.000 2.225 314 G HA2 -0.075 3.880 3.960 -0.009 0.000 0.267 314 G HA3 -0.075 3.880 3.960 -0.009 0.000 0.267 314 G C 1.235 175.774 174.900 -0.602 0.000 1.024 314 G CA 1.218 46.183 45.100 -0.225 0.000 0.784 314 G HN 1.618 nan 8.290 nan 0.000 0.507 315 G N -1.777 106.155 108.800 -1.447 0.000 2.205 315 G HA2 -0.267 3.687 3.960 -0.009 0.000 0.261 315 G HA3 -0.267 3.687 3.960 -0.009 0.000 0.261 315 G C 0.388 174.585 174.900 -1.172 0.000 0.980 315 G CA 1.034 45.099 45.100 -1.726 0.000 0.632 315 G HN 0.918 nan 8.290 nan 0.000 0.533 316 K N 0.824 120.720 120.400 -0.840 0.000 2.240 316 K HA 0.414 4.728 4.320 -0.009 0.000 0.271 316 K C 1.344 177.926 176.600 -0.031 0.000 1.018 316 K CA -0.570 55.516 56.287 -0.334 0.000 0.874 316 K CB 1.324 33.716 32.500 -0.179 0.000 1.098 316 K HN 0.311 nan 8.250 nan 0.000 0.458 317 K N 1.647 122.074 120.400 0.046 0.000 2.218 317 K HA -0.240 4.074 4.320 -0.009 0.000 0.205 317 K C 1.445 178.209 176.600 0.274 0.000 1.046 317 K CA 1.765 58.198 56.287 0.243 0.000 0.933 317 K CB 0.214 32.737 32.500 0.038 0.000 0.728 317 K HN 0.638 nan 8.250 nan 0.000 0.454 318 E N 1.132 121.420 120.200 0.146 0.000 2.085 318 E HA -0.196 4.148 4.350 -0.009 0.000 0.194 318 E C 0.843 177.541 176.600 0.162 0.000 0.994 318 E CA 1.160 57.634 56.400 0.124 0.000 0.801 318 E CB -0.313 29.425 29.700 0.064 0.000 0.743 318 E HN 0.222 nan 8.360 nan 0.000 0.453 319 N N 0.929 119.751 118.700 0.203 0.000 2.416 319 N HA 0.028 4.762 4.740 -0.009 0.000 0.215 319 N C 1.116 176.813 175.510 0.313 0.000 1.208 319 N CA 0.023 53.209 53.050 0.227 0.000 0.834 319 N CB 0.299 38.909 38.487 0.205 0.000 1.072 319 N HN 0.186 nan 8.380 nan 0.000 0.472 320 L N 1.396 122.808 121.223 0.315 0.000 1.943 320 L HA -0.180 4.154 4.340 -0.009 0.000 0.215 320 L C 1.825 178.777 176.870 0.136 0.000 1.074 320 L CA 1.941 56.934 54.840 0.255 0.000 0.759 320 L CB -0.382 41.814 42.059 0.228 0.000 0.888 320 L HN -0.000 nan 8.230 nan 0.000 0.433 321 K N -0.564 119.903 120.400 0.110 0.000 2.152 321 K HA -0.172 4.142 4.320 -0.009 0.000 0.206 321 K C 2.015 178.663 176.600 0.080 0.000 1.048 321 K CA 1.297 57.628 56.287 0.074 0.000 0.933 321 K CB -0.441 32.098 32.500 0.064 0.000 0.721 321 K HN 0.547 nan 8.250 nan 0.000 0.447 322 A N 1.652 124.534 122.820 0.104 0.000 1.877 322 A HA -0.122 4.192 4.320 -0.009 0.000 0.216 322 A C 2.414 180.064 177.584 0.111 0.000 1.186 322 A CA 1.865 53.962 52.037 0.100 0.000 0.620 322 A CB -0.687 18.379 19.000 0.110 0.000 0.822 322 A HN 0.332 nan 8.150 nan 0.000 0.443 323 A N -0.716 122.192 122.820 0.148 0.000 1.873 323 A HA -0.199 4.116 4.320 -0.009 0.000 0.215 323 A C 2.128 179.775 177.584 0.104 0.000 1.186 323 A CA 1.654 53.783 52.037 0.152 0.000 0.616 323 A CB -0.651 18.472 19.000 0.206 0.000 0.823 323 A HN 0.643 nan 8.150 nan 0.000 0.442 324 Q N -0.567 119.274 119.800 0.068 0.000 2.096 324 Q HA -0.225 4.109 4.340 -0.009 0.000 0.204 324 Q C 1.982 178.032 176.000 0.084 0.000 0.982 324 Q CA 1.741 57.584 55.803 0.066 0.000 0.850 324 Q CB -0.213 28.537 28.738 0.020 0.000 0.901 324 Q HN 0.765 nan 8.270 nan 0.000 0.422 325 E N 0.168 120.403 120.200 0.058 0.000 2.153 325 E HA -0.173 4.172 4.350 -0.009 0.000 0.194 325 E C 1.954 178.572 176.600 0.031 0.000 0.988 325 E CA 0.574 56.993 56.400 0.033 0.000 0.811 325 E CB 0.184 29.902 29.700 0.029 0.000 0.746 325 E HN 0.279 nan 8.360 nan 0.000 0.466 326 E N 0.136 120.374 120.200 0.064 0.000 2.031 326 E HA -0.213 4.131 4.350 -0.009 0.000 0.193 326 E C 1.919 178.561 176.600 0.071 0.000 0.994 326 E CA 1.100 57.539 56.400 0.064 0.000 0.800 326 E CB -0.447 29.306 29.700 0.088 0.000 0.752 326 E HN 0.441 nan 8.360 nan 0.000 0.447 327 Y N 1.345 121.638 120.300 -0.012 0.000 2.242 327 Y HA -0.195 4.349 4.550 -0.009 0.000 0.291 327 Y C 2.227 178.107 175.900 -0.034 0.000 1.137 327 Y CA 1.083 59.167 58.100 -0.027 0.000 1.181 327 Y CB -0.099 38.334 38.460 -0.046 0.000 0.989 327 Y HN -0.204 nan 8.280 nan 0.000 0.527 328 V N 1.716 121.465 119.914 -0.276 0.000 2.392 328 V HA -0.303 3.812 4.120 -0.009 0.000 0.249 328 V C 2.574 178.514 176.094 -0.256 0.000 1.059 328 V CA 2.223 64.314 62.300 -0.350 0.000 1.051 328 V CB -0.725 31.012 31.823 -0.143 0.000 0.658 328 V HN 0.379 nan 8.190 nan 0.000 0.455 329 K N 0.359 120.671 120.400 -0.145 0.000 2.026 329 K HA -0.181 4.133 4.320 -0.009 0.000 0.208 329 K C 2.291 178.812 176.600 -0.132 0.000 1.048 329 K CA 1.368 57.598 56.287 -0.095 0.000 0.929 329 K CB -0.161 32.316 32.500 -0.038 0.000 0.713 329 K HN 0.252 nan 8.250 nan 0.000 0.439 330 R N 0.216 120.626 120.500 -0.150 0.000 2.148 330 R HA 0.032 4.367 4.340 -0.009 0.000 0.223 330 R C 2.179 178.320 176.300 -0.265 0.000 1.088 330 R CA 1.036 57.035 56.100 -0.168 0.000 0.985 330 R CB -0.867 29.390 30.300 -0.071 0.000 0.880 330 R HN 0.300 nan 8.270 nan 0.000 0.451 331 A N 1.027 123.638 122.820 -0.349 0.000 1.872 331 A HA -0.028 4.286 4.320 -0.009 0.000 0.214 331 A C 2.319 179.752 177.584 -0.252 0.000 1.187 331 A CA 0.787 52.617 52.037 -0.345 0.000 0.614 331 A CB -0.531 18.181 19.000 -0.480 0.000 0.826 331 A HN 0.169 nan 8.150 nan 0.000 0.442 332 L N -0.539 120.562 121.223 -0.204 0.000 2.079 332 L HA -0.240 4.095 4.340 -0.009 0.000 0.210 332 L C 3.072 179.870 176.870 -0.119 0.000 1.081 332 L CA 1.147 55.917 54.840 -0.116 0.000 0.752 332 L CB -0.531 41.482 42.059 -0.078 0.000 0.896 332 L HN 0.455 nan 8.230 nan 0.000 0.433 333 A N -0.091 122.612 122.820 -0.195 0.000 1.933 333 A HA -0.181 4.133 4.320 -0.009 0.000 0.218 333 A C 2.040 179.290 177.584 -0.557 0.000 1.175 333 A CA 1.698 53.519 52.037 -0.360 0.000 0.628 333 A CB -0.452 18.285 19.000 -0.438 0.000 0.814 333 A HN 0.461 nan 8.150 nan 0.000 0.444 334 N N -0.481 117.915 118.700 -0.507 0.000 2.416 334 N HA -0.070 4.665 4.740 -0.009 0.000 0.177 334 N C 1.900 177.235 175.510 -0.291 0.000 1.036 334 N CA 1.122 53.805 53.050 -0.611 0.000 0.901 334 N CB -0.055 37.677 38.487 -1.259 0.000 0.976 334 N HN 0.479 nan 8.380 nan 0.000 0.444 335 S N 1.097 116.722 115.700 -0.125 0.000 2.382 335 S HA 0.040 4.504 4.470 -0.009 0.000 0.228 335 S C 2.022 176.669 174.600 0.079 0.000 1.027 335 S CA 0.588 58.849 58.200 0.101 0.000 0.991 335 S CB -0.063 63.175 63.200 0.064 0.000 0.823 335 S HN 0.185 nan 8.310 nan 0.000 0.469 336 L N 1.027 122.276 121.223 0.042 0.000 2.027 336 L HA -0.001 4.333 4.340 -0.009 0.000 0.206 336 L C 3.021 179.964 176.870 0.122 0.000 1.074 336 L CA 1.176 56.080 54.840 0.108 0.000 0.745 336 L CB -0.784 41.399 42.059 0.206 0.000 0.898 336 L HN 0.400 nan 8.230 nan 0.000 0.433 337 A N 0.127 122.991 122.820 0.073 0.000 1.948 337 A HA -0.289 4.025 4.320 -0.009 0.000 0.220 337 A C 2.375 180.029 177.584 0.116 0.000 1.177 337 A CA 1.879 53.967 52.037 0.085 0.000 0.636 337 A CB -1.281 17.685 19.000 -0.057 0.000 0.815 337 A HN 0.735 nan 8.150 nan 0.000 0.449 338 C N -1.659 117.731 119.300 0.150 0.000 2.511 338 C HA 0.193 4.648 4.460 -0.009 0.000 0.277 338 C C 1.629 176.695 174.990 0.126 0.000 1.451 338 C CA 0.615 59.740 59.018 0.180 0.000 1.735 338 C CB -1.573 26.315 27.740 0.248 0.000 1.704 338 C HN 0.624 nan 8.230 nan 0.000 0.571 339 Q N 0.094 119.960 119.800 0.109 0.000 2.149 339 Q HA 0.285 4.620 4.340 -0.009 0.000 0.221 339 Q C 1.456 177.504 176.000 0.081 0.000 0.807 339 Q CA 0.400 56.253 55.803 0.084 0.000 1.000 339 Q CB 0.841 29.622 28.738 0.072 0.000 1.157 339 Q HN 0.722 nan 8.270 nan 0.000 0.487 340 G N 2.068 110.925 108.800 0.096 0.000 2.168 340 G HA2 -0.335 3.619 3.960 -0.009 0.000 0.257 340 G HA3 -0.335 3.619 3.960 -0.009 0.000 0.257 340 G C 0.631 175.579 174.900 0.080 0.000 0.997 340 G CA 0.814 45.967 45.100 0.087 0.000 0.708 340 G HN 0.307 nan 8.290 nan 0.000 0.520 341 K N -1.140 119.317 120.400 0.095 0.000 2.358 341 K HA 0.189 4.504 4.320 -0.009 0.000 0.197 341 K C 0.499 177.160 176.600 0.103 0.000 1.025 341 K CA -0.540 55.794 56.287 0.079 0.000 1.104 341 K CB 0.595 33.137 32.500 0.070 0.000 0.855 341 K HN 0.381 nan 8.250 nan 0.000 0.531 342 Y N 3.035 123.335 120.300 -0.000 0.000 2.402 342 Y HA -0.025 4.519 4.550 -0.010 0.000 0.333 342 Y C 0.139 176.028 175.900 -0.018 0.000 1.076 342 Y CA -0.567 57.525 58.100 -0.014 0.000 1.299 342 Y CB 0.442 38.888 38.460 -0.023 0.000 1.197 342 Y HN -0.033 nan 8.280 nan 0.000 0.517 343 T N 6.464 120.605 114.554 -0.689 0.000 2.727 343 T HA 0.376 4.721 4.350 -0.009 0.000 0.298 343 T C -2.665 171.491 174.700 -0.907 0.000 0.942 343 T CA -2.230 59.535 62.100 -0.559 0.000 0.997 343 T CB 0.658 69.324 68.868 -0.336 0.000 0.917 343 T HN 0.432 nan 8.240 nan 0.000 0.487 344 P HA 0.149 nan 4.420 nan 0.000 0.262 344 P C -0.181 176.979 177.300 -0.233 0.000 1.199 344 P CA 0.028 62.930 63.100 -0.330 0.000 0.763 344 P CB 0.258 31.883 31.700 -0.125 0.000 0.790 345 S N 2.169 117.779 115.700 -0.150 0.000 2.564 345 S HA 0.402 4.866 4.470 -0.009 0.000 0.278 345 S C 1.137 175.723 174.600 -0.023 0.000 1.333 345 S CA -0.309 57.853 58.200 -0.063 0.000 1.048 345 S CB 0.681 63.896 63.200 0.025 0.000 0.900 345 S HN 0.566 nan 8.310 nan 0.000 0.505 346 G N 0.980 109.766 108.800 -0.024 0.000 2.588 346 G HA2 0.175 4.129 3.960 -0.009 0.000 0.278 346 G HA3 0.175 4.129 3.960 -0.009 0.000 0.278 346 G C -0.130 174.772 174.900 0.003 0.000 1.307 346 G CA -0.556 44.538 45.100 -0.010 0.000 1.016 346 G HN 0.625 nan 8.290 nan 0.000 0.503 347 Q N -0.131 119.673 119.800 0.005 0.000 2.339 347 Q HA 0.192 4.526 4.340 -0.009 0.000 0.308 347 Q C -0.000 176.005 176.000 0.009 0.000 1.097 347 Q CA 0.494 56.303 55.803 0.010 0.000 1.007 347 Q CB 0.405 29.150 28.738 0.010 0.000 1.051 347 Q HN 0.518 nan 8.270 nan 0.000 0.381 348 A N 3.894 126.721 122.820 0.010 0.000 3.253 348 A HA 0.516 4.830 4.320 -0.009 0.000 0.290 348 A C 0.902 178.491 177.584 0.008 0.000 0.950 348 A CA 0.275 52.317 52.037 0.010 0.000 0.986 348 A CB -0.109 18.898 19.000 0.011 0.000 1.104 348 A HN 1.038 nan 8.150 nan 0.000 0.481 349 G N -0.303 108.504 108.800 0.011 0.000 2.347 349 G HA2 -0.032 3.922 3.960 -0.009 0.000 0.247 349 G HA3 -0.032 3.922 3.960 -0.009 0.000 0.247 349 G C 0.903 175.810 174.900 0.012 0.000 1.037 349 G CA 0.723 45.830 45.100 0.012 0.000 0.622 349 G HN 1.893 nan 8.290 nan 0.000 0.521 350 A N -1.111 121.713 122.820 0.007 0.000 2.621 350 A HA 0.984 5.298 4.320 -0.009 0.000 0.267 350 A C 1.852 179.446 177.584 0.017 0.000 1.506 350 A CA 1.752 53.792 52.037 0.005 0.000 0.873 350 A CB 0.215 19.210 19.000 -0.007 0.000 1.577 350 A HN 2.496 nan 8.150 nan 0.000 0.536 351 A N -3.523 119.309 122.820 0.020 0.000 3.157 351 A HA 0.226 4.541 4.320 -0.009 0.000 0.237 351 A C 0.882 178.486 177.584 0.033 0.000 1.330 351 A CA 1.768 53.820 52.037 0.026 0.000 0.992 351 A CB -1.767 17.248 19.000 0.024 0.000 1.131 351 A HN 2.524 nan 8.150 nan 0.000 0.781 352 A N -2.062 120.784 122.820 0.043 0.000 1.704 352 A HA 0.668 4.982 4.320 -0.009 0.000 0.205 352 A C 0.595 178.235 177.584 0.093 0.000 1.837 352 A CA 1.505 53.578 52.037 0.059 0.000 1.364 352 A CB 0.110 19.148 19.000 0.063 0.000 1.377 352 A HN 1.812 nan 8.150 nan 0.000 0.390 353 S N -0.306 115.450 115.700 0.093 0.000 2.537 353 S HA 0.531 4.996 4.470 -0.009 0.000 0.271 353 S C -0.593 173.996 174.600 -0.018 0.000 1.148 353 S CA -0.713 57.562 58.200 0.126 0.000 0.868 353 S CB 2.088 65.489 63.200 0.335 0.000 1.115 353 S HN 0.294 nan 8.310 nan 0.000 0.461 354 E N 1.156 121.306 120.200 -0.084 0.000 3.788 354 E HA 0.460 4.804 4.350 -0.009 0.000 0.520 354 E C 0.860 177.283 176.600 -0.295 0.000 0.441 354 E CA -0.218 56.098 56.400 -0.140 0.000 3.107 354 E CB 0.267 29.907 29.700 -0.100 0.000 2.281 354 E HN 0.518 nan 8.360 nan 0.000 0.492 355 S N -0.142 115.399 115.700 -0.264 0.000 2.432 355 S HA 0.198 4.663 4.470 -0.009 0.000 0.203 355 S C 0.519 174.878 174.600 -0.401 0.000 0.987 355 S CA -0.327 57.689 58.200 -0.306 0.000 0.908 355 S CB -0.007 63.103 63.200 -0.151 0.000 0.883 355 S HN 0.281 nan 8.310 nan 0.000 0.577 356 L N 3.249 124.339 121.223 -0.221 0.000 2.617 356 L HA 0.172 4.506 4.340 -0.009 0.000 0.282 356 L C 0.281 177.117 176.870 -0.058 0.000 1.174 356 L CA 0.703 55.461 54.840 -0.136 0.000 1.016 356 L CB -1.364 40.658 42.059 -0.061 0.000 1.337 356 L HN 0.381 nan 8.230 nan 0.000 0.460 357 F N 2.465 122.386 119.950 -0.048 0.000 2.123 357 F HA -0.047 4.475 4.527 -0.009 0.000 0.289 357 F C 1.952 177.715 175.800 -0.061 0.000 1.099 357 F CA 0.842 58.806 58.000 -0.061 0.000 1.234 357 F CB 0.521 39.469 39.000 -0.087 0.000 1.034 357 F HN 0.358 nan 8.300 nan 0.000 0.479 358 I N -3.331 117.344 120.570 0.175 0.000 4.342 358 I HA -0.099 4.065 4.170 -0.009 0.000 0.284 358 I C 0.255 176.397 176.117 0.040 0.000 1.092 358 I CA 0.497 61.836 61.300 0.063 0.000 1.372 358 I CB 0.405 38.425 38.000 0.034 0.000 1.929 358 I HN 0.139 nan 8.210 nan 0.000 0.448 359 S N 0.346 116.089 115.700 0.072 0.000 3.629 359 S HA 0.552 5.017 4.470 -0.009 0.000 0.319 359 S C -0.817 173.840 174.600 0.096 0.000 1.149 359 S CA -0.552 57.669 58.200 0.036 0.000 1.099 359 S CB 1.231 64.440 63.200 0.015 0.000 1.433 359 S HN 0.271 nan 8.310 nan 0.000 0.736 360 N N 0.252 118.997 118.700 0.074 0.000 3.384 360 N HA 0.343 5.077 4.740 -0.009 0.000 0.352 360 N C -1.366 174.171 175.510 0.044 0.000 1.466 360 N CA -0.535 52.596 53.050 0.135 0.000 0.629 360 N CB -0.751 37.792 38.487 0.093 0.000 1.810 360 N HN 0.756 nan 8.380 nan 0.000 0.575 361 H N -0.643 118.512 119.070 0.141 0.000 2.652 361 H HA 0.677 5.227 4.556 -0.009 0.000 0.298 361 H C -0.718 174.680 175.328 0.117 0.000 1.076 361 H CA -0.337 55.783 56.048 0.121 0.000 1.360 361 H CB 0.706 30.542 29.762 0.124 0.000 1.421 361 H HN 0.676 nan 8.280 nan 0.000 0.464 362 A N 3.847 126.848 122.820 0.302 0.000 2.413 362 A HA 0.488 4.802 4.320 -0.009 0.000 0.307 362 A C -1.678 176.103 177.584 0.328 0.000 1.087 362 A CA -0.573 51.609 52.037 0.241 0.000 0.750 362 A CB 0.989 20.063 19.000 0.123 0.000 1.296 362 A HN 0.606 nan 8.150 nan 0.000 0.423 363 Y N 0.000 120.345 120.300 0.075 0.000 2.660 363 Y HA 0.000 4.544 4.550 -0.009 0.000 0.201 363 Y CA 0.000 58.131 58.100 0.052 0.000 1.940 363 Y CB 0.000 38.472 38.460 0.020 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758