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 1lii_1_A DATA FIRST_RESID 11 DATA SEQUENCE GPMRVFAIGN PILDLVAEVP SSFLDEFFLK RGDATLATPE QMRIYSTLDQ DATA SEQUENCE FNPTSLPGGS ALNSVRVVQK LLRKPGSAGY MGAIGDDPRG QVLKELCDKE DATA SEQUENCE GLATRFMVAP GQSTGTCAVL INEKERTLCT HLGACGSFRI PENWTTFASG DATA SEQUENCE ALIFYATAYT LTATPKNALE VAGYAHGIPN AIFTLNLSAP FCVELYKDAM DATA SEQUENCE QSLLLHTNIL FGNEEEFAHL AKVHNLVAXX KVALSVANKE HAVEXXXXXX DATA SEQUENCE XXXXXXXXXG ATKLVVMTRG HNPVIAAEQT ADGTVVVHEV GVPVVAAEKI DATA SEQUENCE VDTNGAGDAF VGGFLYGLSQ GKTVKQCIMC GNACAQDVIQ HVGFSLSF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 11 G C 0.000 174.892 174.900 -0.013 0.000 0.946 11 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 12 P HA -0.098 nan 4.420 nan 0.000 0.205 12 P C 1.212 178.499 177.300 -0.023 0.000 1.164 12 P CA 0.788 63.875 63.100 -0.022 0.000 0.938 12 P CB 0.146 31.823 31.700 -0.038 0.000 0.777 13 M N -0.012 119.565 119.600 -0.038 0.000 2.251 13 M HA 0.061 4.541 4.480 -0.000 0.000 0.346 13 M C 0.956 177.245 176.300 -0.020 0.000 1.499 13 M CA 0.322 55.602 55.300 -0.032 0.000 1.128 13 M CB 0.352 32.918 32.600 -0.058 0.000 1.809 13 M HN -0.171 nan 8.290 nan 0.000 0.464 14 R N 2.512 123.008 120.500 -0.007 0.000 2.146 14 R HA 0.269 4.609 4.340 -0.000 0.000 0.206 14 R C -0.489 175.795 176.300 -0.027 0.000 1.049 14 R CA 0.457 56.549 56.100 -0.014 0.000 1.029 14 R CB 0.787 31.087 30.300 0.000 0.000 0.949 14 R HN 0.507 nan 8.270 nan 0.000 0.471 15 V N 0.843 120.759 119.914 0.004 0.000 2.709 15 V HA 0.355 4.475 4.120 -0.000 0.000 0.308 15 V C -1.488 174.666 176.094 0.101 0.000 1.062 15 V CA -0.914 61.392 62.300 0.010 0.000 0.901 15 V CB 2.150 33.986 31.823 0.023 0.000 1.003 15 V HN 0.000 nan 8.190 nan 0.000 0.425 16 F N 4.022 123.938 119.950 -0.056 0.000 2.507 16 F HA 0.892 5.418 4.527 -0.000 0.000 0.325 16 F C -0.050 175.884 175.800 0.224 0.000 1.116 16 F CA -0.420 57.646 58.000 0.110 0.000 0.930 16 F CB 1.544 40.644 39.000 0.167 0.000 1.146 16 F HN 0.659 nan 8.300 nan 0.000 0.447 17 A N 6.462 128.823 122.820 -0.766 0.000 2.515 17 A HA 0.847 5.167 4.320 -0.000 0.000 0.296 17 A C -1.361 175.679 177.584 -0.907 0.000 1.094 17 A CA -0.755 50.977 52.037 -0.507 0.000 0.718 17 A CB 1.437 20.453 19.000 0.027 0.000 1.307 17 A HN 0.925 nan 8.150 nan 0.000 0.408 18 I N -1.427 118.788 120.570 -0.593 0.000 2.740 18 I HA 0.989 5.159 4.170 -0.000 0.000 0.303 18 I C 0.158 175.960 176.117 -0.524 0.000 1.044 18 I CA -0.725 60.173 61.300 -0.670 0.000 1.064 18 I CB 2.242 40.050 38.000 -0.320 0.000 1.249 18 I HN 1.008 nan 8.210 nan 0.000 0.433 19 G N 2.721 111.142 108.800 -0.632 0.000 2.489 19 G HA2 0.297 4.257 3.960 -0.000 0.000 0.305 19 G HA3 0.297 4.257 3.960 -0.000 0.000 0.305 19 G C -1.992 172.807 174.900 -0.168 0.000 1.311 19 G CA -0.823 44.152 45.100 -0.209 0.000 0.813 19 G HN 0.577 nan 8.290 nan 0.000 0.480 20 N N 2.004 120.699 118.700 -0.008 0.000 2.501 20 N HA 0.470 5.210 4.740 -0.000 0.000 0.245 20 N C -2.772 172.767 175.510 0.048 0.000 0.974 20 N CA -1.101 51.935 53.050 -0.023 0.000 0.941 20 N CB 2.001 40.450 38.487 -0.062 0.000 1.122 20 N HN 0.168 nan 8.380 nan 0.000 0.507 21 P HA 0.374 nan 4.420 nan 0.000 0.282 21 P C -0.261 177.019 177.300 -0.033 0.000 1.274 21 P CA -0.006 63.141 63.100 0.078 0.000 0.770 21 P CB 0.976 32.782 31.700 0.176 0.000 0.867 22 I N 2.492 123.025 120.570 -0.061 0.000 2.969 22 I HA 0.355 4.525 4.170 -0.000 0.000 0.307 22 I C -0.544 175.532 176.117 -0.069 0.000 1.149 22 I CA -1.338 59.916 61.300 -0.077 0.000 1.008 22 I CB 2.557 40.506 38.000 -0.085 0.000 1.232 22 I HN 0.116 nan 8.210 nan 0.000 0.435 23 L N 3.316 124.500 121.223 -0.064 0.000 2.289 23 L HA 0.481 4.821 4.340 -0.000 0.000 0.285 23 L C -1.053 175.806 176.870 -0.018 0.000 1.049 23 L CA 0.087 54.901 54.840 -0.044 0.000 0.804 23 L CB 0.809 42.839 42.059 -0.048 0.000 1.195 23 L HN 0.374 nan 8.230 nan 0.000 0.428 24 D N 4.531 124.931 120.400 0.000 0.000 2.177 24 D HA 0.414 5.054 4.640 -0.000 0.000 0.247 24 D C -0.922 175.396 176.300 0.031 0.000 1.063 24 D CA 0.010 54.025 54.000 0.023 0.000 0.867 24 D CB 1.839 42.660 40.800 0.035 0.000 1.168 24 D HN 0.221 nan 8.370 nan 0.000 0.445 25 L N 2.906 124.158 121.223 0.048 0.000 2.295 25 L HA 0.325 4.665 4.340 -0.000 0.000 0.281 25 L C -0.634 176.253 176.870 0.027 0.000 1.018 25 L CA -0.798 54.070 54.840 0.046 0.000 0.841 25 L CB 1.440 43.549 42.059 0.084 0.000 1.218 25 L HN 0.115 nan 8.230 nan 0.000 0.424 26 V N 2.967 122.888 119.914 0.012 0.000 2.472 26 V HA 0.944 5.064 4.120 -0.000 0.000 0.290 26 V C 0.156 176.231 176.094 -0.031 0.000 1.037 26 V CA -0.576 61.720 62.300 -0.007 0.000 0.908 26 V CB 1.369 33.195 31.823 0.005 0.000 0.985 26 V HN 0.853 nan 8.190 nan 0.000 0.454 27 A N 3.446 126.220 122.820 -0.077 0.000 2.589 27 A HA 0.708 5.028 4.320 -0.000 0.000 0.296 27 A C -0.968 176.504 177.584 -0.188 0.000 1.062 27 A CA -0.671 51.295 52.037 -0.119 0.000 0.686 27 A CB 1.503 20.401 19.000 -0.169 0.000 1.282 27 A HN 0.792 nan 8.150 nan 0.000 0.404 28 E N 0.635 120.736 120.200 -0.166 0.000 2.167 28 E HA 0.517 4.867 4.350 -0.000 0.000 0.284 28 E C -0.342 176.052 176.600 -0.344 0.000 1.016 28 E CA -0.281 56.013 56.400 -0.176 0.000 0.817 28 E CB 0.954 30.602 29.700 -0.086 0.000 1.080 28 E HN 0.924 nan 8.360 nan 0.000 0.397 29 V N 1.965 121.623 119.914 -0.426 0.000 3.074 29 V HA 0.735 4.855 4.120 -0.000 0.000 0.314 29 V C -2.522 173.401 176.094 -0.286 0.000 1.117 29 V CA -2.406 59.485 62.300 -0.681 0.000 1.014 29 V CB 1.500 32.745 31.823 -0.964 0.000 1.057 29 V HN 0.599 nan 8.190 nan 0.000 0.438 30 P HA 0.312 nan 4.420 nan 0.000 0.276 30 P C 0.611 177.936 177.300 0.042 0.000 1.252 30 P CA -0.152 62.943 63.100 -0.008 0.000 0.802 30 P CB 1.395 33.141 31.700 0.077 0.000 1.035 31 S N 0.577 116.303 115.700 0.044 0.000 2.419 31 S HA -0.133 4.337 4.470 -0.000 0.000 0.235 31 S C 1.910 176.550 174.600 0.068 0.000 1.019 31 S CA 1.846 60.077 58.200 0.052 0.000 0.982 31 S CB -0.827 62.395 63.200 0.036 0.000 0.789 31 S HN 0.659 nan 8.310 nan 0.000 0.490 32 S N 1.210 116.957 115.700 0.079 0.000 2.382 32 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 32 S C 1.557 176.202 174.600 0.075 0.000 1.027 32 S CA 0.892 59.130 58.200 0.063 0.000 0.991 32 S CB -0.718 62.531 63.200 0.082 0.000 0.823 32 S HN 0.540 nan 8.310 nan 0.000 0.469 33 F N 1.968 121.915 119.950 -0.004 0.000 2.186 33 F HA 0.025 4.552 4.527 -0.000 0.000 0.299 33 F C 1.851 177.671 175.800 0.034 0.000 1.090 33 F CA 0.796 58.817 58.000 0.034 0.000 1.307 33 F CB -0.273 38.707 39.000 -0.033 0.000 1.019 33 F HN 0.092 nan 8.300 nan 0.000 0.489 34 L N 0.370 121.690 121.223 0.162 0.000 2.046 34 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 34 L C 2.098 178.935 176.870 -0.054 0.000 1.077 34 L CA 1.656 56.541 54.840 0.074 0.000 0.747 34 L CB -1.386 40.721 42.059 0.079 0.000 0.896 34 L HN 0.116 nan 8.230 nan 0.000 0.432 35 D N -0.304 120.051 120.400 -0.075 0.000 2.097 35 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 35 D C 2.008 178.107 176.300 -0.335 0.000 0.989 35 D CA 1.234 55.161 54.000 -0.122 0.000 0.827 35 D CB -0.073 40.684 40.800 -0.072 0.000 0.966 35 D HN 0.492 nan 8.370 nan 0.000 0.456 36 E N -0.181 119.743 120.200 -0.460 0.000 2.153 36 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 36 E C 1.489 177.247 176.600 -1.403 0.000 0.988 36 E CA 0.635 56.539 56.400 -0.827 0.000 0.811 36 E CB -0.322 28.827 29.700 -0.920 0.000 0.746 36 E HN 0.344 nan 8.360 nan 0.000 0.466 37 F N -0.241 119.216 119.950 -0.822 0.000 2.765 37 F HA 0.164 4.691 4.527 -0.000 0.000 0.302 37 F C -0.343 175.130 175.800 -0.544 0.000 1.111 37 F CA -0.421 57.116 58.000 -0.772 0.000 1.359 37 F CB 0.047 38.686 39.000 -0.602 0.000 1.097 37 F HN -0.196 nan 8.300 nan 0.000 0.577 38 F N -0.292 119.638 119.950 -0.033 0.000 3.074 38 F HA -0.250 4.277 4.527 -0.000 0.000 0.287 38 F C -0.413 175.400 175.800 0.021 0.000 0.932 38 F CA -0.445 57.548 58.000 -0.011 0.000 0.995 38 F CB -2.527 36.465 39.000 -0.013 0.000 0.966 38 F HN -0.155 nan 8.300 nan 0.000 0.721 39 L N 0.058 121.354 121.223 0.121 0.000 2.334 39 L HA 0.626 4.966 4.340 -0.000 0.000 0.273 39 L C 0.333 177.257 176.870 0.090 0.000 1.013 39 L CA -1.235 53.669 54.840 0.108 0.000 0.816 39 L CB 1.842 43.954 42.059 0.089 0.000 1.278 39 L HN -0.019 nan 8.230 nan 0.000 0.431 40 K N 2.798 123.251 120.400 0.088 0.000 2.240 40 K HA 0.287 4.607 4.320 -0.000 0.000 0.271 40 K C -0.346 176.298 176.600 0.073 0.000 1.018 40 K CA -0.445 55.888 56.287 0.077 0.000 0.874 40 K CB 0.936 33.483 32.500 0.079 0.000 1.098 40 K HN 0.389 nan 8.250 nan 0.000 0.458 41 R N 2.763 123.302 120.500 0.064 0.000 2.537 41 R HA 0.119 4.459 4.340 -0.000 0.000 0.281 41 R C 0.640 176.978 176.300 0.063 0.000 0.988 41 R CA 1.978 58.113 56.100 0.059 0.000 1.077 41 R CB -0.172 30.158 30.300 0.050 0.000 0.932 41 R HN 0.964 nan 8.270 nan 0.000 0.409 42 G N 2.588 111.427 108.800 0.064 0.000 2.205 42 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.261 42 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.261 42 G C -0.004 174.945 174.900 0.082 0.000 0.980 42 G CA 0.334 45.475 45.100 0.069 0.000 0.632 42 G HN 0.697 nan 8.290 nan 0.000 0.533 43 D N 0.580 121.033 120.400 0.088 0.000 2.383 43 D HA 0.714 5.354 4.640 -0.000 0.000 0.248 43 D C 0.340 176.719 176.300 0.131 0.000 1.170 43 D CA 0.669 54.732 54.000 0.106 0.000 0.977 43 D CB 1.205 42.066 40.800 0.101 0.000 1.120 43 D HN 0.945 nan 8.370 nan 0.000 0.481 44 A N 0.755 123.683 122.820 0.181 0.000 2.353 44 A HA 0.587 4.907 4.320 -0.000 0.000 0.299 44 A C -0.389 177.381 177.584 0.309 0.000 1.089 44 A CA -0.518 51.669 52.037 0.250 0.000 0.736 44 A CB 1.586 20.781 19.000 0.324 0.000 1.195 44 A HN 0.417 nan 8.150 nan 0.000 0.447 45 T N 1.476 116.134 114.554 0.173 0.000 2.754 45 T HA 0.651 5.001 4.350 -0.000 0.000 0.296 45 T C -1.416 173.221 174.700 -0.106 0.000 1.205 45 T CA -0.461 61.614 62.100 -0.042 0.000 1.009 45 T CB 0.815 69.668 68.868 -0.024 0.000 1.368 45 T HN 0.550 nan 8.240 nan 0.000 0.509 46 L N 2.193 123.247 121.223 -0.282 0.000 2.309 46 L HA 0.698 5.038 4.340 -0.000 0.000 0.282 46 L C 0.730 177.583 176.870 -0.027 0.000 1.036 46 L CA -1.190 53.571 54.840 -0.132 0.000 0.806 46 L CB 1.400 43.343 42.059 -0.192 0.000 1.220 46 L HN 0.848 nan 8.230 nan 0.000 0.429 47 A N 2.102 124.972 122.820 0.084 0.000 2.520 47 A HA 0.366 4.686 4.320 -0.000 0.000 0.245 47 A C 0.580 178.221 177.584 0.095 0.000 1.072 47 A CA -0.092 52.016 52.037 0.117 0.000 0.761 47 A CB -0.158 18.978 19.000 0.228 0.000 1.004 47 A HN 0.762 nan 8.150 nan 0.000 0.499 48 T N 0.907 115.507 114.554 0.078 0.000 2.881 48 T HA 0.484 4.834 4.350 -0.000 0.000 0.278 48 T C -1.855 172.892 174.700 0.079 0.000 0.982 48 T CA -1.506 60.631 62.100 0.061 0.000 0.989 48 T CB 0.766 69.659 68.868 0.042 0.000 1.058 48 T HN 0.292 nan 8.240 nan 0.000 0.529 49 P HA -0.115 nan 4.420 nan 0.000 0.216 49 P C 1.468 178.820 177.300 0.087 0.000 1.154 49 P CA 0.947 64.082 63.100 0.059 0.000 0.865 49 P CB 0.086 31.810 31.700 0.040 0.000 0.789 50 E N -0.451 119.819 120.200 0.117 0.000 2.204 50 E HA -0.163 4.186 4.350 -0.000 0.000 0.194 50 E C 1.821 178.576 176.600 0.260 0.000 0.989 50 E CA 1.250 57.765 56.400 0.192 0.000 0.824 50 E CB -0.610 29.248 29.700 0.263 0.000 0.756 50 E HN 0.366 nan 8.360 nan 0.000 0.477 51 Q N -0.937 118.997 119.800 0.223 0.000 2.451 51 Q HA 0.065 4.405 4.340 -0.000 0.000 0.206 51 Q C 1.601 177.592 176.000 -0.015 0.000 0.947 51 Q CA 0.179 56.080 55.803 0.164 0.000 0.937 51 Q CB 0.099 28.911 28.738 0.124 0.000 1.025 51 Q HN 0.230 nan 8.270 nan 0.000 0.511 52 M N 0.578 120.216 119.600 0.064 0.000 2.195 52 M HA -0.193 4.287 4.480 -0.000 0.000 0.260 52 M C 1.996 178.319 176.300 0.039 0.000 1.066 52 M CA 1.460 56.807 55.300 0.078 0.000 1.089 52 M CB -0.770 31.853 32.600 0.039 0.000 1.377 52 M HN 0.234 nan 8.290 nan 0.000 0.411 53 R N 0.557 121.077 120.500 0.034 0.000 2.328 53 R HA -0.080 4.260 4.340 -0.000 0.000 0.207 53 R C 1.893 178.083 176.300 -0.183 0.000 1.056 53 R CA 0.566 56.691 56.100 0.041 0.000 1.016 53 R CB -0.485 29.927 30.300 0.188 0.000 0.872 53 R HN 0.359 nan 8.270 nan 0.000 0.471 54 I N 0.673 120.874 120.570 -0.616 0.000 2.315 54 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 54 I C 1.209 177.022 176.117 -0.506 0.000 1.117 54 I CA 1.212 61.941 61.300 -0.952 0.000 1.404 54 I CB -0.051 37.218 38.000 -1.220 0.000 1.071 54 I HN 0.173 nan 8.210 nan 0.000 0.419 55 Y N 0.494 120.725 120.300 -0.114 0.000 2.128 55 Y HA -0.299 4.251 4.550 -0.000 0.000 0.284 55 Y C 2.928 178.823 175.900 -0.008 0.000 1.154 55 Y CA 1.582 59.654 58.100 -0.047 0.000 1.149 55 Y CB -1.194 37.239 38.460 -0.044 0.000 0.976 55 Y HN 0.257 nan 8.280 nan 0.000 0.505 56 S N -1.531 114.239 115.700 0.117 0.000 2.387 56 S HA -0.129 4.341 4.470 -0.000 0.000 0.226 56 S C 1.813 176.464 174.600 0.085 0.000 1.026 56 S CA 1.336 59.590 58.200 0.089 0.000 0.972 56 S CB -1.006 62.237 63.200 0.072 0.000 0.814 56 S HN 0.406 nan 8.310 nan 0.000 0.477 57 T N 2.906 117.520 114.554 0.100 0.000 3.007 57 T HA 0.195 4.545 4.350 -0.000 0.000 0.270 57 T C 1.501 176.332 174.700 0.219 0.000 1.107 57 T CA 0.617 62.822 62.100 0.176 0.000 1.118 57 T CB -0.437 68.600 68.868 0.281 0.000 0.889 57 T HN 0.298 nan 8.240 nan 0.000 0.506 58 L N 0.860 122.187 121.223 0.174 0.000 2.275 58 L HA -0.090 4.250 4.340 -0.000 0.000 0.215 58 L C 2.189 179.147 176.870 0.146 0.000 1.119 58 L CA 0.958 55.911 54.840 0.190 0.000 0.790 58 L CB -0.534 41.569 42.059 0.074 0.000 0.919 58 L HN 0.168 nan 8.230 nan 0.000 0.443 59 D N 0.363 120.804 120.400 0.068 0.000 2.228 59 D HA -0.217 4.423 4.640 -0.000 0.000 0.203 59 D C 2.115 178.384 176.300 -0.053 0.000 0.988 59 D CA 1.065 55.075 54.000 0.017 0.000 0.864 59 D CB -0.041 40.763 40.800 0.007 0.000 0.928 59 D HN 0.544 nan 8.370 nan 0.000 0.469 60 Q N -0.949 118.759 119.800 -0.155 0.000 2.488 60 Q HA -0.049 4.291 4.340 -0.000 0.000 0.211 60 Q C 0.917 176.597 176.000 -0.533 0.000 0.967 60 Q CA 0.549 56.134 55.803 -0.363 0.000 0.926 60 Q CB -0.176 28.258 28.738 -0.507 0.000 0.992 60 Q HN 0.340 nan 8.270 nan 0.000 0.506 61 F N 0.885 120.789 119.950 -0.076 0.000 2.653 61 F HA 0.249 4.776 4.527 0.000 0.000 0.304 61 F C -0.313 175.442 175.800 -0.075 0.000 1.092 61 F CA -0.684 57.255 58.000 -0.100 0.000 1.279 61 F CB 0.009 38.898 39.000 -0.185 0.000 1.044 61 F HN 0.016 nan 8.300 nan 0.000 0.564 62 N N 1.029 119.761 118.700 0.054 0.000 2.696 62 N HA -0.149 4.591 4.740 -0.000 0.000 0.256 62 N C -2.629 172.905 175.510 0.040 0.000 1.031 62 N CA -0.403 52.666 53.050 0.031 0.000 0.730 62 N CB -0.930 37.569 38.487 0.019 0.000 0.894 62 N HN 0.163 nan 8.380 nan 0.000 0.544 63 P HA 0.144 nan 4.420 nan 0.000 0.274 63 P C -0.056 177.253 177.300 0.015 0.000 1.256 63 P CA 0.073 63.188 63.100 0.026 0.000 0.795 63 P CB 1.000 32.717 31.700 0.028 0.000 1.038 64 T N -0.046 114.513 114.554 0.008 0.000 2.912 64 T HA 0.513 4.863 4.350 -0.000 0.000 0.288 64 T C -0.508 174.197 174.700 0.008 0.000 1.030 64 T CA -0.390 61.713 62.100 0.005 0.000 1.020 64 T CB 0.546 69.414 68.868 0.000 0.000 1.056 64 T HN 0.540 nan 8.240 nan 0.000 0.480 65 S N 3.527 119.231 115.700 0.005 0.000 2.513 65 S HA 0.886 5.356 4.470 -0.000 0.000 0.299 65 S C -0.825 173.778 174.600 0.004 0.000 1.087 65 S CA -0.848 57.357 58.200 0.007 0.000 1.012 65 S CB 1.055 64.258 63.200 0.005 0.000 1.044 65 S HN 0.873 nan 8.310 nan 0.000 0.485 66 L N -1.733 119.496 121.223 0.010 0.000 2.622 66 L HA 0.776 5.116 4.340 -0.000 0.000 0.258 66 L C -3.401 173.479 176.870 0.015 0.000 0.996 66 L CA -2.559 52.290 54.840 0.014 0.000 0.858 66 L CB 1.379 43.453 42.059 0.024 0.000 1.449 66 L HN 0.334 nan 8.230 nan 0.000 0.411 67 P HA 0.377 nan 4.420 nan 0.000 0.269 67 P C -0.429 176.872 177.300 0.003 0.000 1.209 67 P CA 0.193 63.289 63.100 -0.007 0.000 0.776 67 P CB 1.168 32.863 31.700 -0.008 0.000 0.876 68 G N -0.257 108.519 108.800 -0.040 0.000 3.085 68 G HA2 0.674 4.634 3.960 -0.000 0.000 0.264 68 G HA3 0.674 4.634 3.960 -0.000 0.000 0.264 68 G C -0.594 174.239 174.900 -0.111 0.000 1.206 68 G CA -0.613 44.451 45.100 -0.060 0.000 0.809 68 G HN 0.765 nan 8.290 nan 0.000 0.592 69 G N -1.299 107.437 108.800 -0.105 0.000 3.434 69 G HA2 0.257 4.217 3.960 -0.000 0.000 0.686 69 G HA3 0.257 4.217 3.960 -0.000 0.000 0.686 69 G C 0.686 175.526 174.900 -0.099 0.000 1.099 69 G CA 0.659 45.700 45.100 -0.098 0.000 0.931 69 G HN 1.628 nan 8.290 nan 0.000 0.520 70 S N 1.672 117.354 115.700 -0.031 0.000 2.359 70 S HA -0.059 4.411 4.470 -0.000 0.000 0.222 70 S C 2.926 177.553 174.600 0.045 0.000 1.038 70 S CA 2.715 60.943 58.200 0.046 0.000 1.051 70 S CB -0.301 63.053 63.200 0.256 0.000 0.944 70 S HN 2.170 nan 8.310 nan 0.000 0.433 71 A N 0.988 123.886 122.820 0.129 0.000 1.933 71 A HA 0.035 4.355 4.320 -0.000 0.000 0.218 71 A C 2.166 179.816 177.584 0.110 0.000 1.175 71 A CA 1.578 53.755 52.037 0.233 0.000 0.628 71 A CB -0.832 18.300 19.000 0.221 0.000 0.814 71 A HN 0.563 nan 8.150 nan 0.000 0.444 72 L N 0.515 121.710 121.223 -0.046 0.000 2.017 72 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 72 L C 1.890 178.562 176.870 -0.329 0.000 1.073 72 L CA 2.150 56.762 54.840 -0.380 0.000 0.745 72 L CB -0.880 40.874 42.059 -0.508 0.000 0.894 72 L HN 0.329 nan 8.230 nan 0.000 0.432 73 N N -0.660 117.787 118.700 -0.420 0.000 2.069 73 N HA -0.164 4.576 4.740 -0.000 0.000 0.191 73 N C 1.917 177.120 175.510 -0.512 0.000 1.031 73 N CA 1.649 54.182 53.050 -0.862 0.000 0.852 73 N CB -0.526 37.195 38.487 -1.278 0.000 1.018 73 N HN 0.344 nan 8.380 nan 0.000 0.423 74 S N 0.349 115.893 115.700 -0.259 0.000 2.353 74 S HA -0.075 4.395 4.470 -0.000 0.000 0.222 74 S C 2.153 176.696 174.600 -0.094 0.000 1.035 74 S CA 0.785 58.906 58.200 -0.132 0.000 1.025 74 S CB -0.516 62.587 63.200 -0.163 0.000 0.902 74 S HN 0.107 nan 8.310 nan 0.000 0.440 75 V N 1.939 121.812 119.914 -0.069 0.000 2.594 75 V HA -0.105 4.015 4.120 -0.000 0.000 0.253 75 V C 2.371 178.447 176.094 -0.030 0.000 1.069 75 V CA 1.430 63.710 62.300 -0.033 0.000 1.082 75 V CB -0.525 31.317 31.823 0.032 0.000 0.680 75 V HN 0.357 nan 8.190 nan 0.000 0.469 76 R N -1.064 119.410 120.500 -0.043 0.000 2.148 76 R HA -0.069 4.271 4.340 -0.000 0.000 0.223 76 R C 2.100 178.451 176.300 0.085 0.000 1.088 76 R CA 1.166 57.279 56.100 0.021 0.000 0.985 76 R CB -0.225 30.100 30.300 0.042 0.000 0.880 76 R HN 0.427 nan 8.270 nan 0.000 0.451 77 V N 0.242 120.214 119.914 0.097 0.000 2.379 77 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 77 V C 2.324 178.357 176.094 -0.101 0.000 1.044 77 V CA 1.304 63.630 62.300 0.042 0.000 1.036 77 V CB -0.156 31.690 31.823 0.039 0.000 0.664 77 V HN 0.067 nan 8.190 nan 0.000 0.453 78 V N 0.084 119.960 119.914 -0.063 0.000 2.295 78 V HA -0.322 3.798 4.120 -0.000 0.000 0.246 78 V C 2.491 178.564 176.094 -0.035 0.000 1.049 78 V CA 2.387 64.662 62.300 -0.042 0.000 1.024 78 V CB -0.711 31.116 31.823 0.007 0.000 0.648 78 V HN 0.607 nan 8.190 nan 0.000 0.447 79 Q N 0.908 120.701 119.800 -0.012 0.000 2.084 79 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 79 Q C 2.076 178.066 176.000 -0.016 0.000 0.978 79 Q CA 2.152 57.956 55.803 0.002 0.000 0.844 79 Q CB -0.394 28.354 28.738 0.017 0.000 0.898 79 Q HN 0.517 nan 8.270 nan 0.000 0.426 80 K N -0.142 120.246 120.400 -0.021 0.000 2.097 80 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 80 K C 1.790 178.331 176.600 -0.097 0.000 1.049 80 K CA 1.487 57.765 56.287 -0.015 0.000 0.933 80 K CB -0.344 32.196 32.500 0.066 0.000 0.717 80 K HN 0.389 nan 8.250 nan 0.000 0.442 81 L N -0.255 120.822 121.223 -0.244 0.000 2.179 81 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 81 L C 1.776 178.511 176.870 -0.224 0.000 1.096 81 L CA 0.223 54.796 54.840 -0.446 0.000 0.779 81 L CB -0.275 41.104 42.059 -1.133 0.000 0.922 81 L HN 0.129 nan 8.230 nan 0.000 0.443 82 L N -0.514 120.668 121.223 -0.068 0.000 2.270 82 L HA -0.001 4.339 4.340 -0.000 0.000 0.210 82 L C 1.797 178.682 176.870 0.025 0.000 1.104 82 L CA 1.193 56.070 54.840 0.062 0.000 0.804 82 L CB -0.699 41.416 42.059 0.093 0.000 0.937 82 L HN 0.253 nan 8.230 nan 0.000 0.450 83 R N -1.560 118.940 120.500 0.000 0.000 2.299 83 R HA -0.282 4.058 4.340 -0.000 0.000 0.153 83 R C 0.595 176.902 176.300 0.013 0.000 0.885 83 R CA 1.818 57.921 56.100 0.005 0.000 1.883 83 R CB -1.748 28.556 30.300 0.006 0.000 0.864 83 R HN 0.225 nan 8.270 nan 0.000 0.666 84 K N 3.481 123.890 120.400 0.016 0.000 2.489 84 K HA 0.082 4.402 4.320 -0.000 0.000 0.278 84 K C -2.363 174.244 176.600 0.013 0.000 1.000 84 K CA -0.865 55.430 56.287 0.013 0.000 1.012 84 K CB 0.132 32.638 32.500 0.011 0.000 0.903 84 K HN 0.053 nan 8.250 nan 0.000 0.485 85 P HA -0.020 nan 4.420 nan 0.000 0.265 85 P C 0.479 177.783 177.300 0.006 0.000 1.193 85 P CA 0.533 63.641 63.100 0.014 0.000 0.765 85 P CB 0.617 32.326 31.700 0.014 0.000 0.823 86 G N 2.225 111.031 108.800 0.010 0.000 2.155 86 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.257 86 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.257 86 G C 1.289 176.184 174.900 -0.008 0.000 0.983 86 G CA 0.545 45.639 45.100 -0.010 0.000 0.676 86 G HN 0.457 nan 8.290 nan 0.000 0.528 87 S N -0.445 115.261 115.700 0.010 0.000 2.399 87 S HA 0.327 4.797 4.470 -0.000 0.000 0.231 87 S C 1.360 175.977 174.600 0.028 0.000 1.022 87 S CA 1.530 59.740 58.200 0.017 0.000 0.983 87 S CB 0.051 63.267 63.200 0.027 0.000 0.803 87 S HN 1.766 nan 8.310 nan 0.000 0.480 88 A N 0.323 123.168 122.820 0.041 0.000 2.386 88 A HA 0.733 5.053 4.320 -0.000 0.000 0.311 88 A C -0.029 177.622 177.584 0.112 0.000 1.068 88 A CA -0.366 51.712 52.037 0.068 0.000 0.743 88 A CB 1.522 20.554 19.000 0.054 0.000 1.258 88 A HN 0.304 nan 8.150 nan 0.000 0.429 89 G N -0.458 108.459 108.800 0.195 0.000 2.453 89 G HA2 0.611 4.571 3.960 -0.000 0.000 0.323 89 G HA3 0.611 4.571 3.960 -0.000 0.000 0.323 89 G C -1.599 173.496 174.900 0.324 0.000 1.198 89 G CA -0.488 44.832 45.100 0.367 0.000 0.959 89 G HN 1.062 nan 8.290 nan 0.000 0.482 90 Y N 0.612 121.003 120.300 0.151 0.000 2.519 90 Y HA 0.675 5.225 4.550 -0.000 0.000 0.336 90 Y C -1.020 174.699 175.900 -0.302 0.000 1.089 90 Y CA -1.093 56.885 58.100 -0.203 0.000 1.025 90 Y CB 2.019 40.354 38.460 -0.208 0.000 1.318 90 Y HN 0.529 nan 8.280 nan 0.000 0.452 91 M N 4.670 123.681 119.600 -0.981 0.000 2.464 91 M HA 0.785 5.265 4.480 -0.000 0.000 0.308 91 M C -0.367 175.140 176.300 -1.322 0.000 1.127 91 M CA -0.646 54.176 55.300 -0.796 0.000 0.913 91 M CB 2.534 34.991 32.600 -0.238 0.000 1.689 91 M HN 0.900 nan 8.290 nan 0.000 0.445 92 G N 1.059 109.259 108.800 -1.001 0.000 2.488 92 G HA2 0.775 4.735 3.960 -0.000 0.000 0.301 92 G HA3 0.775 4.735 3.960 -0.000 0.000 0.301 92 G C -2.407 172.311 174.900 -0.304 0.000 1.339 92 G CA -0.580 43.888 45.100 -1.053 0.000 0.803 92 G HN 0.845 nan 8.290 nan 0.000 0.482 93 A N -0.209 122.555 122.820 -0.093 0.000 2.331 93 A HA 0.847 5.167 4.320 -0.000 0.000 0.320 93 A C -0.107 177.515 177.584 0.064 0.000 1.138 93 A CA -0.654 51.466 52.037 0.138 0.000 0.790 93 A CB 0.628 19.752 19.000 0.206 0.000 1.206 93 A HN 1.514 nan 8.150 nan 0.000 0.470 94 I N -0.133 120.450 120.570 0.021 0.000 2.910 94 I HA 0.908 5.078 4.170 -0.000 0.000 0.310 94 I C 0.532 176.613 176.117 -0.060 0.000 1.043 94 I CA -1.138 60.103 61.300 -0.098 0.000 1.053 94 I CB 1.913 39.739 38.000 -0.290 0.000 1.242 94 I HN 0.594 nan 8.210 nan 0.000 0.452 95 G N 0.387 109.143 108.800 -0.074 0.000 2.547 95 G HA2 0.148 4.108 3.960 -0.000 0.000 0.291 95 G HA3 0.148 4.108 3.960 -0.000 0.000 0.291 95 G C -0.651 174.220 174.900 -0.048 0.000 1.211 95 G CA -0.315 44.757 45.100 -0.047 0.000 0.950 95 G HN 0.788 nan 8.290 nan 0.000 0.504 96 D N 0.675 121.058 120.400 -0.029 0.000 2.896 96 D HA 0.169 4.809 4.640 -0.000 0.000 0.240 96 D C -0.544 175.738 176.300 -0.029 0.000 1.193 96 D CA -0.216 53.769 54.000 -0.026 0.000 0.983 96 D CB -0.172 40.621 40.800 -0.012 0.000 1.074 96 D HN 0.410 nan 8.370 nan 0.000 0.496 97 D N -1.280 119.094 120.400 -0.044 0.000 2.610 97 D HA 0.301 4.941 4.640 -0.000 0.000 0.271 97 D C -2.264 174.007 176.300 -0.048 0.000 1.174 97 D CA -1.640 52.337 54.000 -0.039 0.000 0.949 97 D CB 0.581 41.359 40.800 -0.038 0.000 1.430 97 D HN -0.178 nan 8.370 nan 0.000 0.467 98 P HA -0.116 nan 4.420 nan 0.000 0.218 98 P C 1.372 178.640 177.300 -0.052 0.000 1.148 98 P CA 1.456 64.533 63.100 -0.039 0.000 0.822 98 P CB 0.254 31.937 31.700 -0.028 0.000 0.784 99 R N -0.237 120.229 120.500 -0.058 0.000 2.075 99 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 99 R C 2.303 178.541 176.300 -0.103 0.000 1.126 99 R CA 1.877 57.935 56.100 -0.070 0.000 0.963 99 R CB -1.195 29.066 30.300 -0.065 0.000 0.858 99 R HN 0.149 nan 8.270 nan 0.000 0.435 100 G N 0.422 109.151 108.800 -0.119 0.000 2.422 100 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 100 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 100 G C 1.237 176.021 174.900 -0.194 0.000 1.146 100 G CA 0.212 45.201 45.100 -0.185 0.000 0.769 100 G HN 0.293 nan 8.290 nan 0.000 0.547 101 Q N 0.295 120.023 119.800 -0.120 0.000 2.124 101 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 101 Q C 2.916 178.866 176.000 -0.083 0.000 0.977 101 Q CA 0.805 56.554 55.803 -0.091 0.000 0.850 101 Q CB -0.810 27.897 28.738 -0.053 0.000 0.901 101 Q HN 0.417 nan 8.270 nan 0.000 0.429 102 V N 1.088 120.954 119.914 -0.079 0.000 2.427 102 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 102 V C 2.382 178.433 176.094 -0.072 0.000 1.051 102 V CA 1.270 63.534 62.300 -0.061 0.000 1.048 102 V CB -0.554 31.238 31.823 -0.053 0.000 0.666 102 V HN 0.249 nan 8.190 nan 0.000 0.456 103 L N -0.158 120.992 121.223 -0.121 0.000 2.027 103 L HA -0.200 4.140 4.340 -0.000 0.000 0.206 103 L C 2.561 179.365 176.870 -0.111 0.000 1.074 103 L CA 2.016 56.774 54.840 -0.136 0.000 0.745 103 L CB -0.609 41.316 42.059 -0.224 0.000 0.898 103 L HN 0.309 nan 8.230 nan 0.000 0.433 104 K N 0.534 120.820 120.400 -0.189 0.000 2.032 104 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 104 K C 2.006 178.641 176.600 0.060 0.000 1.048 104 K CA 1.572 57.834 56.287 -0.042 0.000 0.927 104 K CB -0.088 32.356 32.500 -0.094 0.000 0.712 104 K HN 0.195 nan 8.250 nan 0.000 0.441 105 E N -0.165 120.041 120.200 0.011 0.000 2.118 105 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 105 E C 1.832 178.452 176.600 0.033 0.000 0.992 105 E CA 1.202 57.617 56.400 0.025 0.000 0.804 105 E CB -0.017 29.686 29.700 0.004 0.000 0.741 105 E HN 0.199 nan 8.360 nan 0.000 0.458 106 L N 0.197 121.433 121.223 0.021 0.000 2.046 106 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 106 L C 2.485 179.382 176.870 0.045 0.000 1.077 106 L CA 1.235 56.088 54.840 0.023 0.000 0.747 106 L CB -1.327 40.735 42.059 0.006 0.000 0.896 106 L HN 0.265 nan 8.230 nan 0.000 0.432 107 C N -0.324 119.023 119.300 0.078 0.000 2.446 107 C HA -0.137 4.323 4.460 -0.000 0.000 0.277 107 C C 2.475 177.520 174.990 0.091 0.000 1.275 107 C CA 0.341 59.416 59.018 0.095 0.000 1.727 107 C CB -0.709 27.143 27.740 0.187 0.000 2.010 107 C HN 0.531 nan 8.230 nan 0.000 0.486 108 D N 0.681 121.142 120.400 0.103 0.000 2.104 108 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 108 D C 2.180 178.515 176.300 0.058 0.000 0.994 108 D CA 1.117 55.169 54.000 0.086 0.000 0.830 108 D CB -0.492 40.358 40.800 0.083 0.000 0.959 108 D HN 0.454 nan 8.370 nan 0.000 0.452 109 K N 0.561 120.989 120.400 0.047 0.000 2.283 109 K HA -0.099 4.221 4.320 -0.000 0.000 0.202 109 K C 1.368 177.987 176.600 0.031 0.000 1.048 109 K CA 0.748 57.055 56.287 0.033 0.000 0.948 109 K CB 0.144 32.658 32.500 0.024 0.000 0.742 109 K HN 0.213 nan 8.250 nan 0.000 0.458 110 E N -1.261 118.962 120.200 0.037 0.000 2.474 110 E HA 0.021 4.371 4.350 -0.000 0.000 0.194 110 E C 0.698 177.319 176.600 0.035 0.000 1.041 110 E CA 0.378 56.799 56.400 0.034 0.000 0.874 110 E CB 0.507 30.228 29.700 0.036 0.000 0.914 110 E HN 0.486 nan 8.360 nan 0.000 0.498 111 G N 1.439 110.263 108.800 0.041 0.000 2.157 111 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.248 111 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.248 111 G C 0.188 175.116 174.900 0.046 0.000 0.979 111 G CA -0.131 44.993 45.100 0.040 0.000 0.650 111 G HN 0.184 nan 8.290 nan 0.000 0.529 112 L N 0.868 122.123 121.223 0.053 0.000 2.439 112 L HA 0.562 4.902 4.340 -0.000 0.000 0.269 112 L C 1.144 178.072 176.870 0.096 0.000 1.179 112 L CA 0.025 54.903 54.840 0.064 0.000 0.828 112 L CB 1.093 43.182 42.059 0.051 0.000 1.106 112 L HN 0.371 nan 8.230 nan 0.000 0.467 113 A N 2.159 125.052 122.820 0.121 0.000 2.289 113 A HA 0.616 4.936 4.320 -0.000 0.000 0.298 113 A C -0.095 177.721 177.584 0.387 0.000 1.208 113 A CA -0.251 51.898 52.037 0.187 0.000 0.845 113 A CB 0.485 19.496 19.000 0.018 0.000 1.125 113 A HN 0.714 nan 8.150 nan 0.000 0.517 114 T N -0.125 114.640 114.554 0.351 0.000 2.883 114 T HA 0.712 5.062 4.350 -0.000 0.000 0.301 114 T C -0.669 173.999 174.700 -0.053 0.000 1.158 114 T CA -0.872 61.285 62.100 0.095 0.000 1.007 114 T CB 1.652 70.352 68.868 -0.281 0.000 1.186 114 T HN 0.529 nan 8.240 nan 0.000 0.499 115 R N 1.530 121.792 120.500 -0.397 0.000 2.629 115 R HA 0.334 4.674 4.340 -0.000 0.000 0.275 115 R C -1.414 174.746 176.300 -0.234 0.000 1.719 115 R CA -0.496 55.410 56.100 -0.324 0.000 1.472 115 R CB 0.399 30.348 30.300 -0.586 0.000 1.237 115 R HN 0.656 nan 8.270 nan 0.000 0.589 116 F N 2.264 122.221 119.950 0.013 0.000 2.399 116 F HA 0.302 4.829 4.527 0.000 0.000 0.342 116 F C 1.128 176.954 175.800 0.043 0.000 1.106 116 F CA -0.226 57.788 58.000 0.023 0.000 1.196 116 F CB 1.172 40.194 39.000 0.037 0.000 1.163 116 F HN 0.139 nan 8.300 nan 0.000 0.547 117 M N 4.000 123.781 119.600 0.303 0.000 2.233 117 M HA 0.519 4.999 4.480 -0.000 0.000 0.355 117 M C -1.599 174.806 176.300 0.174 0.000 1.191 117 M CA -0.515 54.917 55.300 0.220 0.000 1.101 117 M CB 1.051 33.816 32.600 0.276 0.000 1.592 117 M HN 0.306 nan 8.290 nan 0.000 0.461 118 V N 4.578 124.559 119.914 0.111 0.000 2.398 118 V HA 0.606 4.726 4.120 -0.000 0.000 0.286 118 V C -0.051 176.072 176.094 0.048 0.000 1.026 118 V CA -0.752 61.586 62.300 0.063 0.000 0.868 118 V CB 1.337 33.184 31.823 0.040 0.000 0.982 118 V HN 0.935 nan 8.190 nan 0.000 0.443 119 A N 8.100 130.940 122.820 0.033 0.000 2.341 119 A HA 0.726 5.046 4.320 -0.000 0.000 0.326 119 A C -2.367 175.223 177.584 0.010 0.000 1.402 119 A CA -1.597 50.455 52.037 0.024 0.000 0.957 119 A CB 0.192 19.206 19.000 0.024 0.000 1.151 119 A HN 0.601 nan 8.150 nan 0.000 0.533 120 P HA 0.269 nan 4.420 nan 0.000 0.271 120 P C 0.963 178.266 177.300 0.005 0.000 1.218 120 P CA 1.411 64.515 63.100 0.006 0.000 0.780 120 P CB 1.059 32.764 31.700 0.009 0.000 0.901 121 G N 1.065 109.867 108.800 0.003 0.000 2.179 121 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.260 121 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.260 121 G C -0.051 174.853 174.900 0.005 0.000 0.977 121 G CA -0.005 45.098 45.100 0.005 0.000 0.641 121 G HN 0.666 nan 8.290 nan 0.000 0.533 122 Q N -0.068 119.733 119.800 0.001 0.000 2.413 122 Q HA 0.628 4.968 4.340 -0.000 0.000 0.276 122 Q C -0.062 175.932 176.000 -0.010 0.000 1.099 122 Q CA -0.221 55.583 55.803 0.000 0.000 0.814 122 Q CB 2.124 30.859 28.738 -0.004 0.000 1.379 122 Q HN 0.563 nan 8.270 nan 0.000 0.436 123 S N -0.053 115.643 115.700 -0.007 0.000 2.616 123 S HA 0.412 4.882 4.470 -0.000 0.000 0.277 123 S C 0.049 174.619 174.600 -0.051 0.000 1.234 123 S CA -0.640 57.547 58.200 -0.022 0.000 1.028 123 S CB 1.371 64.570 63.200 -0.001 0.000 0.988 123 S HN 0.457 nan 8.310 nan 0.000 0.522 124 T N 2.519 117.034 114.554 -0.066 0.000 2.928 124 T HA 0.398 4.748 4.350 -0.000 0.000 0.305 124 T C 1.055 175.695 174.700 -0.100 0.000 1.035 124 T CA 0.387 62.433 62.100 -0.089 0.000 1.145 124 T CB 0.046 68.853 68.868 -0.102 0.000 0.963 124 T HN 0.918 nan 8.240 nan 0.000 0.545 125 G N 1.609 110.338 108.800 -0.119 0.000 2.630 125 G HA2 0.405 4.365 3.960 -0.000 0.000 0.236 125 G HA3 0.405 4.365 3.960 -0.000 0.000 0.236 125 G C -0.060 174.767 174.900 -0.121 0.000 1.248 125 G CA -0.203 44.810 45.100 -0.146 0.000 0.844 125 G HN 0.769 nan 8.290 nan 0.000 0.588 126 T N -1.215 113.258 114.554 -0.134 0.000 2.916 126 T HA 0.448 4.798 4.350 -0.000 0.000 0.305 126 T C -1.042 173.632 174.700 -0.043 0.000 1.119 126 T CA -0.618 61.413 62.100 -0.116 0.000 1.008 126 T CB 1.260 70.004 68.868 -0.208 0.000 1.129 126 T HN 0.983 nan 8.240 nan 0.000 0.480 127 C N 4.165 123.489 119.300 0.041 0.000 2.431 127 C HA 0.888 5.348 4.460 -0.000 0.000 0.321 127 C C 0.176 175.270 174.990 0.172 0.000 1.202 127 C CA -0.329 58.760 59.018 0.118 0.000 1.398 127 C CB -0.370 27.390 27.740 0.034 0.000 2.047 127 C HN 1.119 nan 8.230 nan 0.000 0.465 128 A N 5.220 128.181 122.820 0.235 0.000 2.276 128 A HA 0.625 4.945 4.320 -0.000 0.000 0.300 128 A C -0.454 177.163 177.584 0.056 0.000 1.235 128 A CA -0.238 51.872 52.037 0.122 0.000 0.867 128 A CB 0.440 19.434 19.000 -0.008 0.000 1.137 128 A HN 1.038 nan 8.150 nan 0.000 0.527 129 V N 5.153 125.087 119.914 0.033 0.000 2.294 129 V HA 0.238 4.358 4.120 -0.000 0.000 0.272 129 V C -0.202 175.882 176.094 -0.017 0.000 1.027 129 V CA -0.075 62.239 62.300 0.023 0.000 0.823 129 V CB 0.423 32.266 31.823 0.034 0.000 1.030 129 V HN 0.715 nan 8.190 nan 0.000 0.457 130 L N 5.954 127.164 121.223 -0.021 0.000 2.257 130 L HA 0.540 4.880 4.340 -0.000 0.000 0.290 130 L C -0.458 176.383 176.870 -0.050 0.000 1.044 130 L CA -0.466 54.331 54.840 -0.071 0.000 0.810 130 L CB 1.090 43.125 42.059 -0.039 0.000 1.193 130 L HN 0.358 nan 8.230 nan 0.000 0.425 131 I N 3.141 123.664 120.570 -0.079 0.000 2.336 131 I HA 0.336 4.506 4.170 -0.000 0.000 0.292 131 I C -0.278 175.802 176.117 -0.062 0.000 0.991 131 I CA -0.208 61.063 61.300 -0.048 0.000 1.227 131 I CB 1.105 39.081 38.000 -0.041 0.000 1.366 131 I HN 0.642 nan 8.210 nan 0.000 0.466 132 N N 4.432 123.115 118.700 -0.029 0.000 2.425 132 N HA 0.335 5.075 4.740 -0.000 0.000 0.289 132 N C -0.166 175.342 175.510 -0.003 0.000 1.074 132 N CA -0.134 52.901 53.050 -0.024 0.000 0.905 132 N CB 1.830 40.307 38.487 -0.017 0.000 1.586 132 N HN 0.657 nan 8.380 nan 0.000 0.490 133 E N 0.620 120.819 120.200 -0.003 0.000 3.045 133 E HA -0.284 4.066 4.350 -0.000 0.000 0.350 133 E C -0.313 176.292 176.600 0.008 0.000 1.445 133 E CA 1.514 57.918 56.400 0.007 0.000 1.442 133 E CB -0.581 29.128 29.700 0.015 0.000 1.762 133 E HN 0.528 nan 8.360 nan 0.000 0.524 134 K N 0.860 121.270 120.400 0.016 0.000 2.380 134 K HA 0.255 4.575 4.320 -0.000 0.000 0.198 134 K C -0.216 176.399 176.600 0.025 0.000 1.070 134 K CA 0.459 56.757 56.287 0.018 0.000 1.040 134 K CB 0.462 32.977 32.500 0.024 0.000 0.903 134 K HN 0.296 nan 8.250 nan 0.000 0.549 135 E N 1.663 121.880 120.200 0.028 0.000 2.349 135 E HA 0.182 4.532 4.350 -0.000 0.000 0.262 135 E C -0.195 176.424 176.600 0.032 0.000 1.088 135 E CA -0.494 55.928 56.400 0.036 0.000 0.899 135 E CB 0.798 30.523 29.700 0.042 0.000 1.044 135 E HN 0.044 nan 8.360 nan 0.000 0.420 136 R N -0.243 120.283 120.500 0.043 0.000 2.514 136 R HA 0.504 4.844 4.340 -0.000 0.000 0.301 136 R C -0.922 175.411 176.300 0.055 0.000 0.962 136 R CA -0.631 55.495 56.100 0.044 0.000 0.882 136 R CB 1.298 31.632 30.300 0.056 0.000 1.143 136 R HN 0.189 nan 8.270 nan 0.000 0.452 137 T N 3.969 118.553 114.554 0.050 0.000 2.824 137 T HA 0.450 4.800 4.350 -0.000 0.000 0.282 137 T C -0.491 174.249 174.700 0.068 0.000 0.993 137 T CA -0.783 61.356 62.100 0.065 0.000 0.967 137 T CB 0.925 69.831 68.868 0.062 0.000 0.960 137 T HN 0.364 nan 8.240 nan 0.000 0.441 138 L N 2.165 123.442 121.223 0.089 0.000 2.322 138 L HA 0.661 5.001 4.340 -0.000 0.000 0.281 138 L C -0.337 176.588 176.870 0.092 0.000 1.014 138 L CA -0.897 53.998 54.840 0.090 0.000 0.815 138 L CB 1.606 43.732 42.059 0.113 0.000 1.247 138 L HN 0.673 nan 8.230 nan 0.000 0.421 139 C N 2.578 121.927 119.300 0.082 0.000 2.344 139 C HA 0.692 5.152 4.460 -0.000 0.000 0.326 139 C C 0.151 175.240 174.990 0.165 0.000 1.201 139 C CA -0.025 59.044 59.018 0.085 0.000 1.410 139 C CB 0.732 28.484 27.740 0.019 0.000 2.070 139 C HN 0.884 nan 8.230 nan 0.000 0.445 140 T N 4.600 119.239 114.554 0.142 0.000 2.888 140 T HA 0.439 4.789 4.350 -0.000 0.000 0.284 140 T C -0.905 173.896 174.700 0.169 0.000 1.017 140 T CA -0.148 62.040 62.100 0.146 0.000 1.022 140 T CB 1.027 69.907 68.868 0.020 0.000 1.013 140 T HN 0.756 nan 8.240 nan 0.000 0.465 141 H N 3.581 122.650 119.070 -0.001 0.000 2.685 141 H HA 0.328 4.884 4.556 -0.000 0.000 0.307 141 H C 0.571 175.846 175.328 -0.090 0.000 1.017 141 H CA -0.525 55.485 56.048 -0.063 0.000 1.237 141 H CB 0.638 30.280 29.762 -0.200 0.000 1.409 141 H HN 0.514 nan 8.280 nan 0.000 0.488 142 L N 4.090 125.066 121.223 -0.412 0.000 2.046 142 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 142 L C 1.929 178.570 176.870 -0.381 0.000 1.077 142 L CA 1.340 55.992 54.840 -0.314 0.000 0.747 142 L CB -0.614 41.344 42.059 -0.167 0.000 0.896 142 L HN 0.961 nan 8.230 nan 0.000 0.432 143 G N -0.042 108.382 108.800 -0.627 0.000 2.634 143 G HA2 -0.471 3.489 3.960 -0.000 0.000 0.309 143 G HA3 -0.471 3.489 3.960 -0.000 0.000 0.309 143 G C 1.025 175.832 174.900 -0.156 0.000 1.265 143 G CA 0.922 45.811 45.100 -0.352 0.000 0.998 143 G HN 0.450 nan 8.290 nan 0.000 0.551 144 A N -1.234 121.530 122.820 -0.094 0.000 2.032 144 A HA -0.049 4.271 4.320 -0.000 0.000 0.221 144 A C 2.686 180.260 177.584 -0.016 0.000 1.165 144 A CA 2.852 54.865 52.037 -0.039 0.000 0.645 144 A CB -1.043 17.940 19.000 -0.029 0.000 0.807 144 A HN 1.431 nan 8.150 nan 0.000 0.453 145 C N -1.028 118.246 119.300 -0.044 0.000 2.403 145 C HA -0.065 4.395 4.460 -0.000 0.000 0.279 145 C C 2.800 177.807 174.990 0.029 0.000 1.269 145 C CA 0.548 59.559 59.018 -0.011 0.000 1.774 145 C CB -1.727 25.984 27.740 -0.048 0.000 1.993 145 C HN 0.721 nan 8.230 nan 0.000 0.496 146 G N -0.335 108.462 108.800 -0.005 0.000 2.559 146 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.216 146 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.216 146 G C 1.604 176.523 174.900 0.032 0.000 1.126 146 G CA 0.912 46.020 45.100 0.012 0.000 0.778 146 G HN 0.580 nan 8.290 nan 0.000 0.543 147 S N -0.254 115.475 115.700 0.047 0.000 2.556 147 S HA 0.243 4.713 4.470 -0.000 0.000 0.216 147 S C 0.331 174.968 174.600 0.062 0.000 0.970 147 S CA -0.882 57.341 58.200 0.038 0.000 0.912 147 S CB -0.044 63.178 63.200 0.037 0.000 0.790 147 S HN 0.329 nan 8.310 nan 0.000 0.504 148 F N 4.544 124.469 119.950 -0.042 0.000 2.608 148 F HA 0.209 4.736 4.527 -0.000 0.000 0.380 148 F C 0.377 176.138 175.800 -0.066 0.000 1.083 148 F CA -0.109 57.860 58.000 -0.052 0.000 1.266 148 F CB 0.346 39.306 39.000 -0.067 0.000 1.076 148 F HN -0.091 nan 8.300 nan 0.000 0.574 149 R N 8.000 127.920 120.500 -0.967 0.000 2.538 149 R HA 0.376 4.716 4.340 -0.000 0.000 0.292 149 R C -0.691 174.977 176.300 -1.055 0.000 1.008 149 R CA -0.890 54.725 56.100 -0.808 0.000 0.896 149 R CB 1.311 31.395 30.300 -0.360 0.000 1.187 149 R HN 0.715 nan 8.270 nan 0.000 0.440 150 I N 2.435 122.481 120.570 -0.873 0.000 2.648 150 I HA 0.185 4.355 4.170 -0.000 0.000 0.284 150 I C -1.511 174.474 176.117 -0.220 0.000 1.153 150 I CA -1.712 59.266 61.300 -0.538 0.000 1.426 150 I CB -0.055 37.654 38.000 -0.485 0.000 1.381 150 I HN 0.176 nan 8.210 nan 0.000 0.571 151 P HA 0.084 nan 4.420 nan 0.000 0.274 151 P C 0.366 177.749 177.300 0.137 0.000 1.231 151 P CA -0.299 62.818 63.100 0.028 0.000 0.790 151 P CB 1.162 32.890 31.700 0.046 0.000 0.951 152 E N 1.365 121.611 120.200 0.077 0.000 2.160 152 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 152 E C 0.903 177.522 176.600 0.031 0.000 0.991 152 E CA 1.157 57.602 56.400 0.074 0.000 0.810 152 E CB -0.021 29.691 29.700 0.020 0.000 0.742 152 E HN 0.502 nan 8.360 nan 0.000 0.466 153 N N 0.468 119.180 118.700 0.020 0.000 2.295 153 N HA -0.072 4.668 4.740 -0.000 0.000 0.221 153 N C 1.490 176.958 175.510 -0.069 0.000 1.129 153 N CA -0.161 52.852 53.050 -0.060 0.000 0.836 153 N CB -0.968 37.509 38.487 -0.016 0.000 1.040 153 N HN 0.343 nan 8.380 nan 0.000 0.494 154 W N 1.627 122.869 121.300 -0.097 0.000 2.350 154 W HA -0.177 4.483 4.660 -0.000 0.000 0.289 154 W C 0.690 177.091 176.519 -0.196 0.000 1.215 154 W CA 1.595 58.873 57.345 -0.113 0.000 1.236 154 W CB -1.462 27.938 29.460 -0.101 0.000 1.130 154 W HN 0.118 nan 8.180 nan 0.000 0.541 155 T N -0.839 112.867 114.554 -1.414 0.000 2.833 155 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 155 T C 1.628 175.986 174.700 -0.571 0.000 1.054 155 T CA 2.256 63.505 62.100 -1.417 0.000 1.135 155 T CB -1.083 66.872 68.868 -1.521 0.000 0.869 155 T HN 0.113 nan 8.240 nan 0.000 0.466 156 T N 1.339 115.697 114.554 -0.326 0.000 2.812 156 T HA 0.089 4.439 4.350 -0.000 0.000 0.264 156 T C 1.328 176.008 174.700 -0.033 0.000 1.042 156 T CA 1.043 63.063 62.100 -0.134 0.000 1.140 156 T CB -0.561 68.268 68.868 -0.064 0.000 0.870 156 T HN 0.471 nan 8.240 nan 0.000 0.445 157 F N 2.102 121.982 119.950 -0.118 0.000 2.171 157 F HA 0.072 4.599 4.527 -0.000 0.000 0.300 157 F C 2.118 177.895 175.800 -0.038 0.000 1.090 157 F CA 1.053 59.034 58.000 -0.030 0.000 1.293 157 F CB -0.174 38.855 39.000 0.047 0.000 1.013 157 F HN 0.122 nan 8.300 nan 0.000 0.486 158 A N -0.467 122.334 122.820 -0.031 0.000 2.307 158 A HA 0.195 4.515 4.320 -0.000 0.000 0.218 158 A C 1.171 178.721 177.584 -0.058 0.000 1.228 158 A CA 0.175 52.146 52.037 -0.110 0.000 0.857 158 A CB -0.852 17.991 19.000 -0.262 0.000 0.897 158 A HN 0.201 nan 8.150 nan 0.000 0.495 159 S N -0.375 115.277 115.700 -0.080 0.000 2.593 159 S HA 0.355 4.824 4.470 -0.000 0.000 0.300 159 S C 1.530 176.128 174.600 -0.004 0.000 1.267 159 S CA 1.312 59.500 58.200 -0.021 0.000 1.065 159 S CB 0.089 63.264 63.200 -0.041 0.000 0.807 159 S HN 1.668 nan 8.310 nan 0.000 0.499 160 G N 2.766 111.593 108.800 0.045 0.000 2.254 160 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.225 160 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.225 160 G C 0.229 175.145 174.900 0.026 0.000 1.003 160 G CA 0.016 45.132 45.100 0.026 0.000 0.622 160 G HN 1.352 nan 8.290 nan 0.000 0.507 161 A N 0.070 122.900 122.820 0.016 0.000 2.425 161 A HA 0.753 5.073 4.320 -0.000 0.000 0.249 161 A C 1.197 178.732 177.584 -0.081 0.000 1.084 161 A CA 0.567 52.552 52.037 -0.087 0.000 0.781 161 A CB 0.441 19.317 19.000 -0.208 0.000 1.019 161 A HN 0.792 nan 8.150 nan 0.000 0.490 162 L N 1.862 123.037 121.223 -0.080 0.000 2.731 162 L HA 0.324 4.664 4.340 -0.000 0.000 0.240 162 L C -0.284 176.623 176.870 0.063 0.000 1.120 162 L CA 0.350 55.227 54.840 0.063 0.000 0.913 162 L CB 0.122 42.226 42.059 0.075 0.000 1.213 162 L HN 0.590 nan 8.230 nan 0.000 0.515 163 I N -0.166 120.327 120.570 -0.129 0.000 2.389 163 I HA 0.282 4.452 4.170 -0.000 0.000 0.288 163 I C -1.119 174.910 176.117 -0.147 0.000 0.999 163 I CA -0.402 60.903 61.300 0.008 0.000 1.129 163 I CB 1.620 39.643 38.000 0.039 0.000 1.288 163 I HN -0.165 nan 8.210 nan 0.000 0.444 164 F N 6.241 126.413 119.950 0.370 0.000 2.458 164 F HA 0.476 5.003 4.527 -0.000 0.000 0.336 164 F C -0.418 175.586 175.800 0.340 0.000 1.114 164 F CA -0.674 57.622 58.000 0.494 0.000 0.987 164 F CB 1.429 40.837 39.000 0.680 0.000 1.130 164 F HN 0.296 nan 8.300 nan 0.000 0.458 165 Y N 2.285 122.730 120.300 0.242 0.000 2.477 165 Y HA 0.816 5.366 4.550 -0.000 0.000 0.347 165 Y C -1.309 174.604 175.900 0.021 0.000 0.981 165 Y CA -1.417 56.685 58.100 0.003 0.000 1.033 165 Y CB 1.739 40.194 38.460 -0.009 0.000 1.245 165 Y HN 0.737 nan 8.280 nan 0.000 0.455 166 A N 2.741 125.156 122.820 -0.674 0.000 2.515 166 A HA 0.720 5.040 4.320 -0.000 0.000 0.298 166 A C -0.904 176.258 177.584 -0.703 0.000 1.059 166 A CA -0.365 51.384 52.037 -0.479 0.000 0.698 166 A CB 1.059 20.065 19.000 0.009 0.000 1.289 166 A HN 0.860 nan 8.150 nan 0.000 0.404 167 T N -0.923 113.355 114.554 -0.459 0.000 2.925 167 T HA 0.620 4.970 4.350 -0.000 0.000 0.285 167 T C 1.070 175.648 174.700 -0.202 0.000 1.021 167 T CA 0.058 61.960 62.100 -0.330 0.000 1.042 167 T CB 1.678 70.461 68.868 -0.141 0.000 1.037 167 T HN 1.558 nan 8.240 nan 0.000 0.481 168 A N 0.420 123.094 122.820 -0.244 0.000 2.121 168 A HA 0.052 4.372 4.320 -0.000 0.000 0.218 168 A C 1.773 179.245 177.584 -0.186 0.000 1.154 168 A CA 0.721 52.626 52.037 -0.220 0.000 0.679 168 A CB -1.306 17.544 19.000 -0.249 0.000 0.795 168 A HN 0.959 nan 8.150 nan 0.000 0.458 169 Y N 0.693 120.897 120.300 -0.160 0.000 2.403 169 Y HA -0.210 4.340 4.550 0.000 0.000 0.291 169 Y C 2.902 178.741 175.900 -0.103 0.000 1.143 169 Y CA 1.245 59.283 58.100 -0.103 0.000 1.257 169 Y CB -0.220 38.209 38.460 -0.052 0.000 0.984 169 Y HN 0.545 nan 8.280 nan 0.000 0.550 170 T N -2.299 112.268 114.554 0.021 0.000 3.072 170 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 170 T C 1.523 176.159 174.700 -0.107 0.000 1.127 170 T CA 0.534 62.616 62.100 -0.030 0.000 1.107 170 T CB -0.542 68.300 68.868 -0.044 0.000 0.910 170 T HN 0.344 nan 8.240 nan 0.000 0.513 171 L N 0.951 122.030 121.223 -0.240 0.000 2.275 171 L HA -0.024 4.316 4.340 -0.000 0.000 0.215 171 L C 2.933 179.483 176.870 -0.534 0.000 1.119 171 L CA 1.082 55.651 54.840 -0.452 0.000 0.790 171 L CB -1.164 40.470 42.059 -0.708 0.000 0.919 171 L HN 0.313 nan 8.230 nan 0.000 0.443 172 T N 0.204 114.546 114.554 -0.353 0.000 2.746 172 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 172 T C 2.099 176.783 174.700 -0.027 0.000 1.039 172 T CA 1.392 63.439 62.100 -0.088 0.000 1.142 172 T CB -0.143 68.800 68.868 0.125 0.000 0.866 172 T HN 0.471 nan 8.240 nan 0.000 0.444 173 A N 0.192 122.995 122.820 -0.029 0.000 1.873 173 A HA 0.203 4.523 4.320 -0.000 0.000 0.215 173 A C 1.407 178.974 177.584 -0.028 0.000 1.186 173 A CA 1.543 53.579 52.037 -0.002 0.000 0.616 173 A CB -0.200 18.823 19.000 0.039 0.000 0.823 173 A HN 0.498 nan 8.150 nan 0.000 0.442 174 T N -3.340 111.176 114.554 -0.064 0.000 3.401 174 T HA 0.324 4.674 4.350 -0.000 0.000 0.405 174 T C -2.885 171.753 174.700 -0.104 0.000 1.688 174 T CA -0.177 61.878 62.100 -0.075 0.000 1.143 174 T CB 1.572 70.398 68.868 -0.070 0.000 1.526 174 T HN -0.060 nan 8.240 nan 0.000 0.472 175 P HA 0.097 nan 4.420 nan 0.000 0.236 175 P C 0.960 178.200 177.300 -0.100 0.000 1.177 175 P CA 0.451 63.485 63.100 -0.109 0.000 0.773 175 P CB 0.165 31.818 31.700 -0.079 0.000 0.878 176 K N 0.174 120.517 120.400 -0.096 0.000 2.103 176 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 176 K C 2.019 178.539 176.600 -0.132 0.000 1.048 176 K CA 1.251 57.475 56.287 -0.105 0.000 0.930 176 K CB -0.473 31.967 32.500 -0.100 0.000 0.716 176 K HN 0.098 nan 8.250 nan 0.000 0.444 177 N N 1.238 119.852 118.700 -0.143 0.000 2.025 177 N HA -0.197 4.543 4.740 -0.000 0.000 0.194 177 N C 1.906 177.324 175.510 -0.152 0.000 1.044 177 N CA 1.818 54.767 53.050 -0.168 0.000 0.851 177 N CB -0.570 37.855 38.487 -0.103 0.000 1.036 177 N HN 0.237 nan 8.380 nan 0.000 0.422 178 A N 1.282 124.042 122.820 -0.100 0.000 1.933 178 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 178 A C 2.471 179.945 177.584 -0.183 0.000 1.175 178 A CA 0.900 52.893 52.037 -0.074 0.000 0.628 178 A CB -0.735 18.262 19.000 -0.005 0.000 0.814 178 A HN 0.216 nan 8.150 nan 0.000 0.444 179 L N -0.495 120.627 121.223 -0.169 0.000 2.083 179 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 179 L C 2.593 179.362 176.870 -0.169 0.000 1.083 179 L CA 1.420 56.143 54.840 -0.196 0.000 0.752 179 L CB -0.509 41.458 42.059 -0.153 0.000 0.899 179 L HN 0.444 nan 8.230 nan 0.000 0.433 180 E N -0.355 119.766 120.200 -0.132 0.000 2.106 180 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 180 E C 2.332 178.935 176.600 0.006 0.000 0.984 180 E CA 1.186 57.560 56.400 -0.044 0.000 0.806 180 E CB -0.099 29.566 29.700 -0.060 0.000 0.750 180 E HN 0.332 nan 8.360 nan 0.000 0.458 181 V N 1.718 121.535 119.914 -0.163 0.000 2.307 181 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 181 V C 2.463 178.488 176.094 -0.115 0.000 1.045 181 V CA 1.841 64.092 62.300 -0.083 0.000 1.024 181 V CB -0.756 31.070 31.823 0.004 0.000 0.651 181 V HN 0.261 nan 8.190 nan 0.000 0.449 182 A N 0.517 123.025 122.820 -0.518 0.000 1.902 182 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 182 A C 2.417 179.911 177.584 -0.151 0.000 1.181 182 A CA 1.939 53.526 52.037 -0.750 0.000 0.623 182 A CB -1.240 17.098 19.000 -1.103 0.000 0.818 182 A HN 0.525 nan 8.150 nan 0.000 0.443 183 G N -1.445 107.332 108.800 -0.038 0.000 2.459 183 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 183 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 183 G C 1.565 176.551 174.900 0.144 0.000 1.183 183 G CA 1.346 46.513 45.100 0.112 0.000 0.776 183 G HN 0.588 nan 8.290 nan 0.000 0.552 184 Y N 2.069 122.384 120.300 0.025 0.000 2.097 184 Y HA -0.041 4.509 4.550 0.000 0.000 0.282 184 Y C 2.968 178.794 175.900 -0.123 0.000 1.152 184 Y CA 1.645 59.730 58.100 -0.024 0.000 1.136 184 Y CB -0.583 37.903 38.460 0.044 0.000 0.975 184 Y HN 0.257 nan 8.280 nan 0.000 0.498 185 A N -0.511 122.145 122.820 -0.272 0.000 1.917 185 A HA -0.321 3.998 4.320 -0.000 0.000 0.219 185 A C 2.073 179.581 177.584 -0.127 0.000 1.182 185 A CA 2.171 54.016 52.037 -0.320 0.000 0.633 185 A CB -1.468 17.496 19.000 -0.060 0.000 0.819 185 A HN 0.756 nan 8.150 nan 0.000 0.448 186 H N -0.387 118.595 119.070 -0.147 0.000 2.353 186 H HA -0.080 4.476 4.556 -0.000 0.000 0.298 186 H C 2.031 177.258 175.328 -0.169 0.000 1.103 186 H CA 1.902 57.855 56.048 -0.159 0.000 1.293 186 H CB -0.464 29.155 29.762 -0.238 0.000 1.372 186 H HN 0.372 nan 8.280 nan 0.000 0.501 187 G N -0.456 108.244 108.800 -0.166 0.000 2.848 187 G HA2 0.048 4.008 3.960 -0.000 0.000 0.208 187 G HA3 0.048 4.008 3.960 -0.000 0.000 0.208 187 G C -0.128 174.620 174.900 -0.254 0.000 1.152 187 G CA 0.015 44.990 45.100 -0.209 0.000 0.789 187 G HN 0.168 nan 8.290 nan 0.000 0.531 188 I N 2.215 122.612 120.570 -0.288 0.000 2.330 188 I HA 0.323 4.493 4.170 -0.000 0.000 0.289 188 I C -2.065 173.976 176.117 -0.127 0.000 1.001 188 I CA -4.150 57.014 61.300 -0.227 0.000 1.193 188 I CB 1.540 39.395 38.000 -0.241 0.000 1.345 188 I HN -0.113 nan 8.210 nan 0.000 0.461 189 P HA 0.218 nan 4.420 nan 0.000 0.276 189 P C -0.354 176.933 177.300 -0.021 0.000 1.230 189 P CA 0.150 63.210 63.100 -0.066 0.000 0.776 189 P CB 0.515 32.178 31.700 -0.062 0.000 0.888 190 N N -1.091 117.608 118.700 -0.002 0.000 2.984 190 N HA -0.144 4.596 4.740 -0.000 0.000 0.227 190 N C -0.124 175.429 175.510 0.072 0.000 0.903 190 N CA 0.759 53.825 53.050 0.027 0.000 0.995 190 N CB -1.701 36.797 38.487 0.018 0.000 1.065 190 N HN 0.646 nan 8.380 nan 0.000 0.585 191 A N 0.725 123.603 122.820 0.097 0.000 2.325 191 A HA 0.843 5.163 4.320 -0.000 0.000 0.333 191 A C 0.140 177.866 177.584 0.238 0.000 1.155 191 A CA -0.645 51.523 52.037 0.217 0.000 0.814 191 A CB 0.753 19.906 19.000 0.255 0.000 1.206 191 A HN 0.348 nan 8.150 nan 0.000 0.482 192 I N -1.432 119.342 120.570 0.340 0.000 2.730 192 I HA 0.716 4.886 4.170 -0.000 0.000 0.298 192 I C -1.109 175.302 176.117 0.490 0.000 1.089 192 I CA -0.787 60.709 61.300 0.326 0.000 1.041 192 I CB 2.135 40.275 38.000 0.234 0.000 1.235 192 I HN 0.603 nan 8.210 nan 0.000 0.423 193 F N 3.978 124.104 119.950 0.294 0.000 2.427 193 F HA 0.666 5.193 4.527 -0.000 0.000 0.346 193 F C -0.030 175.938 175.800 0.279 0.000 1.120 193 F CA -0.100 58.094 58.000 0.324 0.000 1.033 193 F CB 1.617 40.764 39.000 0.246 0.000 1.126 193 F HN 0.725 nan 8.300 nan 0.000 0.462 194 T N 5.129 119.364 114.554 -0.531 0.000 2.863 194 T HA 0.712 5.062 4.350 -0.000 0.000 0.285 194 T C -1.444 172.962 174.700 -0.491 0.000 1.009 194 T CA -0.795 61.160 62.100 -0.243 0.000 0.989 194 T CB 1.838 70.852 68.868 0.243 0.000 1.004 194 T HN 0.670 nan 8.240 nan 0.000 0.455 195 L N 1.842 122.957 121.223 -0.179 0.000 2.409 195 L HA 0.703 5.043 4.340 -0.000 0.000 0.262 195 L C -1.031 175.890 176.870 0.084 0.000 0.992 195 L CA -0.674 54.074 54.840 -0.153 0.000 0.817 195 L CB 2.325 44.341 42.059 -0.072 0.000 1.350 195 L HN 0.949 nan 8.230 nan 0.000 0.411 196 N N 2.494 121.178 118.700 -0.027 0.000 2.362 196 N HA 0.414 5.154 4.740 -0.000 0.000 0.298 196 N C 0.583 176.002 175.510 -0.150 0.000 1.048 196 N CA -0.610 52.458 53.050 0.029 0.000 0.858 196 N CB 1.331 39.840 38.487 0.037 0.000 1.218 196 N HN 0.763 nan 8.380 nan 0.000 0.488 197 L N 1.995 123.098 121.223 -0.201 0.000 2.362 197 L HA -0.080 4.260 4.340 -0.000 0.000 0.219 197 L C 1.303 177.933 176.870 -0.400 0.000 1.134 197 L CA 0.406 55.061 54.840 -0.308 0.000 0.807 197 L CB -0.460 41.354 42.059 -0.408 0.000 0.927 197 L HN 0.757 nan 8.230 nan 0.000 0.447 198 S N -1.209 114.240 115.700 -0.417 0.000 1.728 198 S HA -0.314 4.156 4.470 -0.000 0.000 0.226 198 S C 0.478 174.683 174.600 -0.658 0.000 0.868 198 S CA 1.637 59.414 58.200 -0.705 0.000 1.531 198 S CB -0.859 61.582 63.200 -1.265 0.000 2.005 198 S HN 0.738 nan 8.310 nan 0.000 0.534 199 A N -0.535 121.914 122.820 -0.619 0.000 2.597 199 A HA 0.676 4.996 4.320 -0.000 0.000 0.292 199 A C -2.753 174.579 177.584 -0.421 0.000 1.057 199 A CA -0.605 51.183 52.037 -0.416 0.000 0.674 199 A CB 0.454 19.253 19.000 -0.335 0.000 1.278 199 A HN 0.059 nan 8.150 nan 0.000 0.416 200 P HA -0.125 nan 4.420 nan 0.000 0.216 200 P C 1.455 178.566 177.300 -0.315 0.000 1.153 200 P CA 2.091 64.911 63.100 -0.467 0.000 0.858 200 P CB -0.215 31.075 31.700 -0.684 0.000 0.789 201 F N -0.592 119.262 119.950 -0.161 0.000 2.154 201 F HA -0.233 4.294 4.527 0.000 0.000 0.301 201 F C 1.747 177.504 175.800 -0.073 0.000 1.087 201 F CA 0.947 58.892 58.000 -0.090 0.000 1.274 201 F CB -1.945 37.045 39.000 -0.016 0.000 1.009 201 F HN -0.086 nan 8.300 nan 0.000 0.485 202 C N 0.452 119.347 119.300 -0.676 0.000 2.440 202 C HA -0.050 4.410 4.460 -0.000 0.000 0.278 202 C C 2.941 177.885 174.990 -0.077 0.000 1.295 202 C CA 0.712 59.579 59.018 -0.251 0.000 1.738 202 C CB -1.156 26.372 27.740 -0.353 0.000 1.987 202 C HN 0.502 nan 8.230 nan 0.000 0.492 203 V N 1.119 120.932 119.914 -0.169 0.000 2.343 203 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 203 V C 2.575 178.655 176.094 -0.023 0.000 1.051 203 V CA 1.887 64.136 62.300 -0.084 0.000 1.036 203 V CB -0.593 31.169 31.823 -0.102 0.000 0.654 203 V HN 0.564 nan 8.190 nan 0.000 0.451 204 E N -0.436 119.735 120.200 -0.048 0.000 2.112 204 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 204 E C 2.080 178.622 176.600 -0.097 0.000 0.979 204 E CA 0.890 57.279 56.400 -0.019 0.000 0.814 204 E CB -0.066 29.645 29.700 0.018 0.000 0.762 204 E HN 0.362 nan 8.360 nan 0.000 0.460 205 L N -0.513 120.562 121.223 -0.247 0.000 2.209 205 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 205 L C 1.092 177.605 176.870 -0.596 0.000 1.094 205 L CA 1.263 55.791 54.840 -0.520 0.000 0.790 205 L CB -0.443 41.053 42.059 -0.938 0.000 0.932 205 L HN 0.142 nan 8.230 nan 0.000 0.447 206 Y N -0.312 120.008 120.300 0.034 0.000 2.833 206 Y HA 0.156 4.706 4.550 -0.000 0.000 0.339 206 Y C 1.759 177.675 175.900 0.027 0.000 1.032 206 Y CA -0.646 57.467 58.100 0.022 0.000 1.450 206 Y CB -0.441 38.022 38.460 0.005 0.000 1.296 206 Y HN 0.111 nan 8.280 nan 0.000 0.535 207 K N -0.091 120.369 120.400 0.101 0.000 2.059 207 K HA -0.255 4.065 4.320 -0.000 0.000 0.212 207 K C 0.307 176.990 176.600 0.137 0.000 1.050 207 K CA 2.586 58.956 56.287 0.137 0.000 0.927 207 K CB -0.310 32.257 32.500 0.111 0.000 0.714 207 K HN 0.344 nan 8.250 nan 0.000 0.447 208 D N 1.854 122.307 120.400 0.089 0.000 2.078 208 D HA -0.115 4.525 4.640 -0.000 0.000 0.193 208 D C 2.159 178.496 176.300 0.062 0.000 0.990 208 D CA 1.719 55.759 54.000 0.066 0.000 0.827 208 D CB -0.382 40.441 40.800 0.039 0.000 0.975 208 D HN 0.426 nan 8.370 nan 0.000 0.451 209 A N 0.653 123.514 122.820 0.069 0.000 1.917 209 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 209 A C 2.230 179.827 177.584 0.022 0.000 1.182 209 A CA 1.609 53.666 52.037 0.032 0.000 0.633 209 A CB -0.764 18.255 19.000 0.031 0.000 0.819 209 A HN 0.161 nan 8.150 nan 0.000 0.448 210 M N -1.351 118.284 119.600 0.058 0.000 2.149 210 M HA -0.235 4.245 4.480 -0.000 0.000 0.261 210 M C 2.535 178.847 176.300 0.019 0.000 1.064 210 M CA 1.869 57.188 55.300 0.032 0.000 1.102 210 M CB -0.344 32.274 32.600 0.029 0.000 1.369 210 M HN 0.597 nan 8.290 nan 0.000 0.408 211 Q N -0.282 119.557 119.800 0.065 0.000 2.061 211 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 211 Q C 1.974 177.980 176.000 0.010 0.000 0.984 211 Q CA 2.127 57.976 55.803 0.077 0.000 0.846 211 Q CB 0.074 28.906 28.738 0.157 0.000 0.902 211 Q HN 0.481 nan 8.270 nan 0.000 0.421 212 S N 0.656 116.339 115.700 -0.027 0.000 2.383 212 S HA -0.126 4.344 4.470 -0.000 0.000 0.227 212 S C 1.767 176.270 174.600 -0.162 0.000 1.026 212 S CA 0.613 58.749 58.200 -0.107 0.000 0.981 212 S CB -0.197 62.927 63.200 -0.127 0.000 0.818 212 S HN 0.241 nan 8.310 nan 0.000 0.472 213 L N 1.887 123.050 121.223 -0.100 0.000 2.046 213 L HA 0.073 4.413 4.340 -0.000 0.000 0.208 213 L C 2.038 178.923 176.870 0.025 0.000 1.077 213 L CA 1.449 56.244 54.840 -0.074 0.000 0.747 213 L CB -1.234 40.820 42.059 -0.009 0.000 0.896 213 L HN 0.299 nan 8.230 nan 0.000 0.432 214 L N -1.562 119.682 121.223 0.034 0.000 2.079 214 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 214 L C 2.499 179.426 176.870 0.095 0.000 1.081 214 L CA 0.834 55.712 54.840 0.064 0.000 0.752 214 L CB -0.558 41.505 42.059 0.006 0.000 0.896 214 L HN 0.269 nan 8.230 nan 0.000 0.433 215 L N -0.689 120.578 121.223 0.073 0.000 2.079 215 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 215 L C 1.768 178.804 176.870 0.276 0.000 1.081 215 L CA 1.504 56.427 54.840 0.138 0.000 0.752 215 L CB -0.629 41.497 42.059 0.111 0.000 0.896 215 L HN 0.431 nan 8.230 nan 0.000 0.433 216 H N -1.435 117.614 119.070 -0.035 0.000 2.519 216 H HA 0.180 4.736 4.556 -0.000 0.000 0.289 216 H C -0.017 175.418 175.328 0.179 0.000 1.040 216 H CA -0.298 55.728 56.048 -0.036 0.000 1.165 216 H CB -0.036 29.599 29.762 -0.213 0.000 1.462 216 H HN 0.016 nan 8.280 nan 0.000 0.555 217 T N 0.482 115.233 114.554 0.329 0.000 2.829 217 T HA 0.171 4.521 4.350 -0.000 0.000 0.282 217 T C 1.156 175.994 174.700 0.229 0.000 0.990 217 T CA -0.623 61.708 62.100 0.386 0.000 1.028 217 T CB 1.379 70.423 68.868 0.293 0.000 0.951 217 T HN 0.365 nan 8.240 nan 0.000 0.460 218 N N 1.844 120.670 118.700 0.210 0.000 2.436 218 N HA 0.185 4.925 4.740 -0.000 0.000 0.178 218 N C 0.087 175.624 175.510 0.044 0.000 1.026 218 N CA 0.686 53.814 53.050 0.130 0.000 0.880 218 N CB 0.656 39.235 38.487 0.154 0.000 1.061 218 N HN 0.512 nan 8.380 nan 0.000 0.434 219 I N 1.674 122.234 120.570 -0.017 0.000 2.447 219 I HA 0.254 4.424 4.170 -0.000 0.000 0.287 219 I C -1.282 174.653 176.117 -0.305 0.000 1.023 219 I CA -0.759 60.418 61.300 -0.204 0.000 1.083 219 I CB 2.575 40.389 38.000 -0.310 0.000 1.245 219 I HN -0.133 nan 8.210 nan 0.000 0.434 220 L N 7.376 128.414 121.223 -0.309 0.000 2.313 220 L HA 0.634 4.974 4.340 -0.000 0.000 0.283 220 L C -1.418 175.304 176.870 -0.247 0.000 1.013 220 L CA 0.077 54.811 54.840 -0.177 0.000 0.816 220 L CB 1.022 43.086 42.059 0.009 0.000 1.236 220 L HN 0.283 nan 8.230 nan 0.000 0.419 221 F N 3.019 122.990 119.950 0.036 0.000 2.538 221 F HA 0.897 5.424 4.527 0.000 0.000 0.325 221 F C 0.794 176.592 175.800 -0.004 0.000 1.066 221 F CA -0.129 57.904 58.000 0.055 0.000 0.946 221 F CB 2.380 41.395 39.000 0.024 0.000 1.199 221 F HN 0.622 nan 8.300 nan 0.000 0.473 222 G N 1.076 110.044 108.800 0.280 0.000 2.356 222 G HA2 0.274 4.234 3.960 -0.000 0.000 0.294 222 G HA3 0.274 4.234 3.960 -0.000 0.000 0.294 222 G C -2.238 172.783 174.900 0.201 0.000 1.423 222 G CA -1.240 43.879 45.100 0.033 0.000 0.806 222 G HN 0.824 nan 8.290 nan 0.000 0.527 223 N N -1.174 117.579 118.700 0.088 0.000 2.502 223 N HA 0.354 5.094 4.740 -0.000 0.000 0.280 223 N C 0.808 176.449 175.510 0.217 0.000 1.223 223 N CA -0.281 52.836 53.050 0.111 0.000 0.966 223 N CB 2.604 41.108 38.487 0.029 0.000 1.203 223 N HN 0.554 nan 8.380 nan 0.000 0.565 224 E N 0.056 120.343 120.200 0.145 0.000 2.070 224 E HA -0.316 4.034 4.350 -0.000 0.000 0.197 224 E C 1.821 178.518 176.600 0.162 0.000 1.004 224 E CA 1.804 58.295 56.400 0.151 0.000 0.805 224 E CB -0.044 29.691 29.700 0.059 0.000 0.744 224 E HN 0.732 nan 8.360 nan 0.000 0.451 225 E N 0.908 121.180 120.200 0.120 0.000 2.058 225 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 225 E C 1.759 178.477 176.600 0.196 0.000 0.997 225 E CA 1.819 58.310 56.400 0.152 0.000 0.801 225 E CB -0.337 29.439 29.700 0.127 0.000 0.746 225 E HN 0.419 nan 8.360 nan 0.000 0.450 226 E N -0.075 120.160 120.200 0.059 0.000 2.058 226 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 226 E C 2.043 178.606 176.600 -0.062 0.000 0.997 226 E CA 1.585 57.943 56.400 -0.070 0.000 0.801 226 E CB -0.365 29.191 29.700 -0.240 0.000 0.746 226 E HN 0.267 nan 8.360 nan 0.000 0.450 227 F N 0.949 120.919 119.950 0.033 0.000 2.171 227 F HA -0.184 4.343 4.527 0.000 0.000 0.300 227 F C 2.397 178.218 175.800 0.036 0.000 1.090 227 F CA 1.056 59.067 58.000 0.018 0.000 1.293 227 F CB -0.603 38.395 39.000 -0.003 0.000 1.013 227 F HN 0.019 nan 8.300 nan 0.000 0.486 228 A N -0.317 122.631 122.820 0.213 0.000 1.892 228 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 228 A C 1.860 179.466 177.584 0.036 0.000 1.188 228 A CA 2.285 54.378 52.037 0.093 0.000 0.631 228 A CB -1.220 17.801 19.000 0.035 0.000 0.822 228 A HN 0.457 nan 8.150 nan 0.000 0.447 229 H N -1.361 117.729 119.070 0.033 0.000 2.389 229 H HA -0.031 4.525 4.556 0.000 0.000 0.299 229 H C 1.857 177.204 175.328 0.032 0.000 1.081 229 H CA 1.470 57.531 56.048 0.022 0.000 1.345 229 H CB -0.202 29.558 29.762 -0.004 0.000 1.393 229 H HN 0.403 nan 8.280 nan 0.000 0.520 230 L N 0.305 121.605 121.223 0.129 0.000 2.083 230 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 230 L C 2.311 179.252 176.870 0.119 0.000 1.083 230 L CA 1.529 56.410 54.840 0.069 0.000 0.752 230 L CB -0.681 41.351 42.059 -0.045 0.000 0.899 230 L HN 0.272 nan 8.230 nan 0.000 0.433 231 A N -0.599 122.294 122.820 0.122 0.000 1.858 231 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 231 A C 2.438 180.081 177.584 0.098 0.000 1.190 231 A CA 1.861 53.963 52.037 0.109 0.000 0.617 231 A CB -0.654 18.396 19.000 0.085 0.000 0.827 231 A HN 0.399 nan 8.150 nan 0.000 0.443 232 K N 0.066 120.504 120.400 0.063 0.000 1.991 232 K HA -0.125 4.195 4.320 -0.000 0.000 0.212 232 K C 1.935 178.575 176.600 0.068 0.000 1.049 232 K CA 1.988 58.297 56.287 0.038 0.000 0.932 232 K CB -0.657 31.835 32.500 -0.014 0.000 0.717 232 K HN 0.237 nan 8.250 nan 0.000 0.441 233 V N 1.621 121.605 119.914 0.116 0.000 2.380 233 V HA -0.235 3.885 4.120 -0.000 0.000 0.251 233 V C 1.923 178.054 176.094 0.062 0.000 1.063 233 V CA 1.630 64.006 62.300 0.126 0.000 1.055 233 V CB -0.654 31.308 31.823 0.232 0.000 0.657 233 V HN 0.365 nan 8.190 nan 0.000 0.455 234 H N -0.634 118.451 119.070 0.025 0.000 3.447 234 H HA 0.260 4.816 4.556 -0.000 0.000 0.179 234 H C 0.801 176.142 175.328 0.021 0.000 1.588 234 H CA -0.185 55.877 56.048 0.024 0.000 1.691 234 H CB 0.278 30.058 29.762 0.031 0.000 1.109 234 H HN 0.304 nan 8.280 nan 0.000 0.929 235 N N 0.578 119.366 118.700 0.147 0.000 2.077 235 N HA -0.039 4.701 4.740 -0.000 0.000 0.236 235 N C 1.909 177.462 175.510 0.071 0.000 1.060 235 N CA 0.733 53.828 53.050 0.075 0.000 1.130 235 N CB -0.909 37.616 38.487 0.063 0.000 1.478 235 N HN 0.587 nan 8.380 nan 0.000 0.586 236 L N -1.056 120.205 121.223 0.063 0.000 2.828 236 L HA -0.415 3.925 4.340 -0.000 0.000 0.199 236 L C 1.565 178.459 176.870 0.039 0.000 1.280 236 L CA 3.074 57.943 54.840 0.049 0.000 0.795 236 L CB -2.416 39.679 42.059 0.060 0.000 1.042 236 L HN 0.367 nan 8.230 nan 0.000 0.423 237 V N -3.443 116.498 119.914 0.046 0.000 0.690 237 V HA -0.088 4.032 4.120 -0.000 0.000 0.092 237 V C 0.852 176.960 176.094 0.023 0.000 0.791 237 V CA 1.996 64.314 62.300 0.031 0.000 3.101 237 V CB -2.130 29.703 31.823 0.018 0.000 0.196 237 V HN 2.871 nan 8.190 nan 0.000 0.102 242 V N 1.031 120.908 119.914 -0.063 0.000 2.324 242 V HA 0.104 4.224 4.120 -0.000 0.000 0.250 242 V C 2.739 178.795 176.094 -0.064 0.000 1.060 242 V CA 4.464 66.726 62.300 -0.064 0.000 1.042 242 V CB -1.551 30.247 31.823 -0.042 0.000 0.650 242 V HN 1.518 nan 8.190 nan 0.000 0.450 243 A N -0.372 122.421 122.820 -0.046 0.000 1.873 243 A HA 0.124 4.444 4.320 -0.000 0.000 0.215 243 A C 2.552 180.112 177.584 -0.040 0.000 1.186 243 A CA 3.218 55.234 52.037 -0.034 0.000 0.616 243 A CB -0.951 18.038 19.000 -0.019 0.000 0.823 243 A HN 1.496 nan 8.150 nan 0.000 0.442 244 L N -1.082 120.113 121.223 -0.047 0.000 2.013 244 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 244 L C 2.851 179.655 176.870 -0.110 0.000 1.073 244 L CA 3.217 58.033 54.840 -0.040 0.000 0.753 244 L CB -1.937 40.102 42.059 -0.033 0.000 0.890 244 L HN 0.509 nan 8.230 nan 0.000 0.432 245 S N -1.053 114.521 115.700 -0.210 0.000 2.356 245 S HA -0.105 4.365 4.470 -0.000 0.000 0.223 245 S C 2.223 176.728 174.600 -0.160 0.000 1.032 245 S CA 2.168 60.181 58.200 -0.313 0.000 1.005 245 S CB -0.566 62.446 63.200 -0.312 0.000 0.867 245 S HN 1.080 nan 8.310 nan 0.000 0.449 246 V N 1.435 121.294 119.914 -0.092 0.000 2.626 246 V HA 0.090 4.210 4.120 -0.000 0.000 0.252 246 V C 2.492 178.572 176.094 -0.023 0.000 1.067 246 V CA 2.315 64.587 62.300 -0.047 0.000 1.081 246 V CB -1.411 30.394 31.823 -0.031 0.000 0.686 246 V HN 0.530 nan 8.190 nan 0.000 0.468 247 A N 0.911 123.719 122.820 -0.020 0.000 1.845 247 A HA -0.218 4.102 4.320 -0.000 0.000 0.215 247 A C 2.320 179.922 177.584 0.029 0.000 1.195 247 A CA 2.740 54.784 52.037 0.012 0.000 0.616 247 A CB -1.497 17.517 19.000 0.023 0.000 0.832 247 A HN 1.088 nan 8.150 nan 0.000 0.443 248 N N -0.301 118.425 118.700 0.043 0.000 2.192 248 N HA -0.207 4.533 4.740 -0.000 0.000 0.188 248 N C 1.956 177.500 175.510 0.057 0.000 1.013 248 N CA 3.048 56.152 53.050 0.089 0.000 0.863 248 N CB -1.132 37.485 38.487 0.217 0.000 0.990 248 N HN 0.909 nan 8.380 nan 0.000 0.430 249 K N -0.354 120.062 120.400 0.026 0.000 2.442 249 K HA 0.161 4.481 4.320 -0.000 0.000 0.198 249 K C 2.276 178.894 176.600 0.031 0.000 1.044 249 K CA 1.749 58.051 56.287 0.024 0.000 0.948 249 K CB -1.472 31.031 32.500 0.006 0.000 0.762 249 K HN 0.936 nan 8.250 nan 0.000 0.472 250 E N -0.638 119.581 120.200 0.033 0.000 2.046 250 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 250 E C 2.280 178.905 176.600 0.042 0.000 0.982 250 E CA 1.658 58.080 56.400 0.037 0.000 0.800 250 E CB -1.603 28.119 29.700 0.037 0.000 0.756 250 E HN 1.023 nan 8.360 nan 0.000 0.449 251 H N -0.439 118.654 119.070 0.039 0.000 2.426 251 H HA 0.275 4.831 4.556 -0.000 0.000 0.298 251 H C 2.525 177.876 175.328 0.038 0.000 1.107 251 H CA 2.965 59.030 56.048 0.030 0.000 1.298 251 H CB -0.535 29.220 29.762 -0.012 0.000 1.377 251 H HN 0.718 nan 8.280 nan 0.000 0.519 252 A N 0.276 123.123 122.820 0.046 0.000 2.030 252 A HA 0.403 4.723 4.320 -0.000 0.000 0.215 252 A C 2.846 180.470 177.584 0.066 0.000 1.164 252 A CA 1.572 53.646 52.037 0.063 0.000 0.697 252 A CB -0.792 18.246 19.000 0.063 0.000 0.827 252 A HN 0.977 nan 8.150 nan 0.000 0.457 253 V N 0.148 120.094 119.914 0.054 0.000 2.238 253 V HA 0.179 4.299 4.120 -0.000 0.000 0.235 253 V C 1.712 177.837 176.094 0.052 0.000 1.037 253 V CA 2.462 64.792 62.300 0.050 0.000 0.991 253 V CB -1.851 29.996 31.823 0.040 0.000 0.638 253 V HN 0.690 nan 8.190 nan 0.000 0.457 271 A N 2.156 124.986 122.820 0.017 0.000 2.311 271 A HA 0.807 5.127 4.320 -0.000 0.000 0.306 271 A C 0.484 178.091 177.584 0.039 0.000 1.189 271 A CA -0.072 51.978 52.037 0.022 0.000 0.791 271 A CB 1.243 20.254 19.000 0.019 0.000 1.172 271 A HN 1.766 nan 8.150 nan 0.000 0.481 272 T N 2.648 117.231 114.554 0.048 0.000 2.822 272 T HA 0.155 4.505 4.350 -0.000 0.000 0.288 272 T C -0.237 174.500 174.700 0.061 0.000 0.991 272 T CA 0.559 62.694 62.100 0.057 0.000 1.176 272 T CB -0.420 68.485 68.868 0.061 0.000 0.951 272 T HN 0.447 nan 8.240 nan 0.000 0.526 273 K N 5.134 125.564 120.400 0.050 0.000 2.690 273 K HA 0.442 4.762 4.320 -0.000 0.000 0.243 273 K C -1.254 175.363 176.600 0.029 0.000 0.982 273 K CA -0.698 55.615 56.287 0.044 0.000 0.955 273 K CB 1.586 34.113 32.500 0.045 0.000 1.185 273 K HN 0.599 nan 8.250 nan 0.000 0.467 274 L N 2.079 123.306 121.223 0.006 0.000 2.434 274 L HA 0.598 4.938 4.340 -0.000 0.000 0.260 274 L C -1.422 175.405 176.870 -0.073 0.000 0.983 274 L CA -0.911 53.920 54.840 -0.014 0.000 0.820 274 L CB 2.265 44.327 42.059 0.004 0.000 1.361 274 L HN 0.282 nan 8.230 nan 0.000 0.410 275 V N 2.468 122.341 119.914 -0.069 0.000 2.540 275 V HA 0.865 4.985 4.120 -0.000 0.000 0.302 275 V C -1.297 174.722 176.094 -0.124 0.000 1.035 275 V CA -0.522 61.726 62.300 -0.087 0.000 0.873 275 V CB 1.703 33.496 31.823 -0.049 0.000 0.992 275 V HN 0.561 nan 8.190 nan 0.000 0.428 276 V N 6.905 126.739 119.914 -0.134 0.000 2.407 276 V HA 0.500 4.620 4.120 -0.000 0.000 0.291 276 V C -0.051 176.064 176.094 0.035 0.000 1.018 276 V CA -0.354 61.912 62.300 -0.057 0.000 0.842 276 V CB 1.553 33.328 31.823 -0.080 0.000 0.996 276 V HN 1.039 nan 8.190 nan 0.000 0.426 277 M N 5.716 125.269 119.600 -0.079 0.000 2.167 277 M HA 0.531 5.011 4.480 -0.000 0.000 0.333 277 M C 0.045 176.304 176.300 -0.069 0.000 1.030 277 M CA -0.198 55.068 55.300 -0.058 0.000 0.963 277 M CB 1.602 33.997 32.600 -0.342 0.000 1.589 277 M HN 0.823 nan 8.290 nan 0.000 0.431 278 T N 2.515 117.021 114.554 -0.080 0.000 2.934 278 T HA 0.704 5.054 4.350 -0.000 0.000 0.283 278 T C -0.300 174.337 174.700 -0.105 0.000 1.005 278 T CA -0.931 61.040 62.100 -0.216 0.000 1.041 278 T CB 1.154 69.762 68.868 -0.432 0.000 1.042 278 T HN 0.852 nan 8.240 nan 0.000 0.505 279 R N 1.129 121.560 120.500 -0.115 0.000 2.924 279 R HA 0.482 4.822 4.340 -0.000 0.000 0.233 279 R C 0.722 176.949 176.300 -0.122 0.000 1.685 279 R CA -0.538 55.508 56.100 -0.090 0.000 1.462 279 R CB -0.091 30.157 30.300 -0.086 0.000 1.542 279 R HN 1.191 nan 8.270 nan 0.000 0.667 280 G N 2.920 111.670 108.800 -0.084 0.000 2.634 280 G HA2 -0.496 3.464 3.960 -0.000 0.000 0.309 280 G HA3 -0.496 3.464 3.960 -0.000 0.000 0.309 280 G C 0.697 175.568 174.900 -0.048 0.000 1.265 280 G CA 1.055 46.120 45.100 -0.058 0.000 0.998 280 G HN 0.966 nan 8.290 nan 0.000 0.551 281 H N 1.133 120.213 119.070 0.017 0.000 2.555 281 H HA 0.290 4.846 4.556 -0.000 0.000 0.269 281 H C 1.127 176.467 175.328 0.020 0.000 0.988 281 H CA 0.776 56.837 56.048 0.021 0.000 1.178 281 H CB -0.257 29.518 29.762 0.021 0.000 1.373 281 H HN 0.376 nan 8.280 nan 0.000 0.588 282 N N 2.201 120.728 118.700 -0.287 0.000 2.503 282 N HA 0.122 4.862 4.740 -0.000 0.000 0.267 282 N C -2.433 173.055 175.510 -0.037 0.000 1.214 282 N CA -1.708 51.263 53.050 -0.133 0.000 0.959 282 N CB 0.530 38.904 38.487 -0.189 0.000 1.142 282 N HN 0.200 nan 8.380 nan 0.000 0.455 283 P HA -0.044 nan 4.420 nan 0.000 0.265 283 P C -0.289 177.017 177.300 0.009 0.000 1.187 283 P CA 0.067 63.183 63.100 0.027 0.000 0.766 283 P CB 0.521 32.241 31.700 0.033 0.000 0.820 284 V N 4.847 124.785 119.914 0.039 0.000 2.583 284 V HA 0.185 4.305 4.120 -0.000 0.000 0.287 284 V C 0.659 176.781 176.094 0.047 0.000 1.051 284 V CA 0.088 62.403 62.300 0.026 0.000 1.010 284 V CB 0.423 32.303 31.823 0.095 0.000 0.988 284 V HN 0.360 nan 8.190 nan 0.000 0.478 285 I N 3.909 124.482 120.570 0.005 0.000 2.389 285 I HA 0.688 4.858 4.170 -0.000 0.000 0.288 285 I C 0.093 176.209 176.117 -0.002 0.000 0.999 285 I CA -0.390 60.911 61.300 0.001 0.000 1.129 285 I CB 1.710 39.676 38.000 -0.058 0.000 1.288 285 I HN 0.678 nan 8.210 nan 0.000 0.444 286 A N 5.284 128.141 122.820 0.063 0.000 2.343 286 A HA 0.916 5.236 4.320 -0.000 0.000 0.316 286 A C -0.758 176.868 177.584 0.069 0.000 1.104 286 A CA -0.532 51.545 52.037 0.068 0.000 0.768 286 A CB 1.470 20.555 19.000 0.142 0.000 1.213 286 A HN 0.765 nan 8.150 nan 0.000 0.456 287 A N 2.112 124.939 122.820 0.012 0.000 2.330 287 A HA 0.740 5.060 4.320 -0.000 0.000 0.313 287 A C -0.502 177.098 177.584 0.026 0.000 1.124 287 A CA -0.405 51.642 52.037 0.015 0.000 0.774 287 A CB 0.929 19.909 19.000 -0.033 0.000 1.198 287 A HN 0.891 nan 8.150 nan 0.000 0.465 288 E N 1.576 121.807 120.200 0.052 0.000 2.277 288 E HA 0.482 4.832 4.350 -0.000 0.000 0.266 288 E C -0.972 175.651 176.600 0.037 0.000 0.901 288 E CA -0.539 55.891 56.400 0.049 0.000 0.782 288 E CB 1.518 31.264 29.700 0.076 0.000 1.228 288 E HN 0.661 nan 8.360 nan 0.000 0.424 289 Q N 2.861 122.681 119.800 0.033 0.000 2.357 289 Q HA 0.256 4.596 4.340 -0.000 0.000 0.266 289 Q C -0.716 175.301 176.000 0.030 0.000 1.021 289 Q CA -0.617 55.203 55.803 0.027 0.000 0.784 289 Q CB 1.231 29.984 28.738 0.025 0.000 1.243 289 Q HN 0.751 nan 8.270 nan 0.000 0.465 290 T N -0.002 114.568 114.554 0.027 0.000 2.754 290 T HA 0.383 4.733 4.350 -0.000 0.000 0.286 290 T C 1.343 176.056 174.700 0.021 0.000 0.997 290 T CA 0.009 62.124 62.100 0.025 0.000 0.982 290 T CB 0.964 69.846 68.868 0.023 0.000 1.027 290 T HN 0.619 nan 8.240 nan 0.000 0.529 291 A N 1.216 124.047 122.820 0.018 0.000 1.917 291 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 291 A C 1.852 179.443 177.584 0.013 0.000 1.182 291 A CA 2.116 54.161 52.037 0.015 0.000 0.633 291 A CB -1.389 17.618 19.000 0.011 0.000 0.819 291 A HN 1.013 nan 8.150 nan 0.000 0.448 292 D N -2.490 117.917 120.400 0.011 0.000 2.378 292 D HA 0.288 4.928 4.640 -0.000 0.000 0.227 292 D C 1.171 177.477 176.300 0.010 0.000 1.012 292 D CA 1.097 55.102 54.000 0.009 0.000 0.905 292 D CB -0.456 40.348 40.800 0.008 0.000 0.895 292 D HN 0.880 nan 8.370 nan 0.000 0.532 293 G N -1.000 107.807 108.800 0.013 0.000 2.176 293 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.232 293 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.232 293 G C 0.392 175.299 174.900 0.011 0.000 0.986 293 G CA 0.168 45.275 45.100 0.013 0.000 0.643 293 G HN 0.442 nan 8.290 nan 0.000 0.522 294 T N 0.916 115.476 114.554 0.010 0.000 2.916 294 T HA 0.451 4.801 4.350 -0.000 0.000 0.303 294 T C 0.432 175.137 174.700 0.010 0.000 1.025 294 T CA 0.155 62.260 62.100 0.008 0.000 1.142 294 T CB 2.243 71.115 68.868 0.007 0.000 0.947 294 T HN 0.447 nan 8.240 nan 0.000 0.544 295 V N 4.521 124.438 119.914 0.005 0.000 2.370 295 V HA 0.372 4.492 4.120 -0.000 0.000 0.283 295 V C -0.049 176.044 176.094 -0.002 0.000 1.023 295 V CA -0.646 61.657 62.300 0.005 0.000 0.857 295 V CB 1.542 33.365 31.823 -0.000 0.000 0.985 295 V HN 0.689 nan 8.190 nan 0.000 0.443 296 V N 5.890 125.810 119.914 0.010 0.000 2.459 296 V HA 0.563 4.683 4.120 -0.000 0.000 0.295 296 V C -0.228 175.872 176.094 0.010 0.000 1.029 296 V CA -0.617 61.680 62.300 -0.005 0.000 0.874 296 V CB 1.886 33.724 31.823 0.025 0.000 0.985 296 V HN 0.565 nan 8.190 nan 0.000 0.438 297 V N 4.409 124.294 119.914 -0.049 0.000 2.540 297 V HA 0.512 4.632 4.120 -0.000 0.000 0.302 297 V C -0.546 175.504 176.094 -0.074 0.000 1.035 297 V CA -0.586 61.705 62.300 -0.014 0.000 0.873 297 V CB 1.733 33.538 31.823 -0.031 0.000 0.992 297 V HN 0.847 nan 8.190 nan 0.000 0.428 298 H N 3.241 122.320 119.070 0.014 0.000 2.495 298 H HA 0.510 5.066 4.556 0.000 0.000 0.348 298 H C -0.875 174.468 175.328 0.026 0.000 1.113 298 H CA -0.589 55.474 56.048 0.026 0.000 1.195 298 H CB 2.486 32.276 29.762 0.046 0.000 1.521 298 H HN 0.655 nan 8.280 nan 0.000 0.509 299 E N 2.879 123.159 120.200 0.133 0.000 2.255 299 E HA 0.280 4.630 4.350 -0.000 0.000 0.245 299 E C -0.885 175.777 176.600 0.102 0.000 0.909 299 E CA -0.526 55.926 56.400 0.086 0.000 0.747 299 E CB 2.079 31.803 29.700 0.039 0.000 1.215 299 E HN 0.172 nan 8.360 nan 0.000 0.424 300 V N 2.192 122.175 119.914 0.117 0.000 2.398 300 V HA 0.390 4.510 4.120 -0.000 0.000 0.286 300 V C 0.876 177.027 176.094 0.096 0.000 1.026 300 V CA -0.801 61.566 62.300 0.113 0.000 0.868 300 V CB 1.557 33.461 31.823 0.134 0.000 0.982 300 V HN 0.727 nan 8.190 nan 0.000 0.443 301 G N 3.336 112.185 108.800 0.081 0.000 2.544 301 G HA2 0.413 4.373 3.960 -0.000 0.000 0.242 301 G HA3 0.413 4.373 3.960 -0.000 0.000 0.242 301 G C -0.543 174.410 174.900 0.089 0.000 1.247 301 G CA -0.208 44.937 45.100 0.076 0.000 0.840 301 G HN 0.560 nan 8.290 nan 0.000 0.578 302 V N 3.605 123.573 119.914 0.091 0.000 2.384 302 V HA 0.261 4.381 4.120 -0.000 0.000 0.287 302 V C -1.758 174.389 176.094 0.089 0.000 1.020 302 V CA -1.231 61.130 62.300 0.102 0.000 0.850 302 V CB 1.683 33.570 31.823 0.106 0.000 0.987 302 V HN 0.625 nan 8.190 nan 0.000 0.436 303 P HA 0.037 nan 4.420 nan 0.000 0.264 303 P C -0.341 176.992 177.300 0.056 0.000 1.183 303 P CA 0.093 63.229 63.100 0.059 0.000 0.763 303 P CB 0.301 32.033 31.700 0.053 0.000 0.807 304 V N 4.212 124.149 119.914 0.040 0.000 2.637 304 V HA 0.079 4.199 4.120 -0.000 0.000 0.296 304 V C 0.449 176.551 176.094 0.014 0.000 1.046 304 V CA 0.185 62.499 62.300 0.025 0.000 1.066 304 V CB 1.069 32.896 31.823 0.008 0.000 0.968 304 V HN 0.220 nan 8.190 nan 0.000 0.483 305 V N 4.430 124.348 119.914 0.007 0.000 2.443 305 V HA 0.582 4.702 4.120 -0.000 0.000 0.293 305 V C 0.450 176.533 176.094 -0.017 0.000 1.021 305 V CA -0.798 61.501 62.300 -0.001 0.000 0.848 305 V CB 1.484 33.312 31.823 0.007 0.000 0.998 305 V HN 1.044 nan 8.190 nan 0.000 0.424 306 A N 3.721 126.528 122.820 -0.020 0.000 2.565 306 A HA 0.492 4.812 4.320 -0.000 0.000 0.237 306 A C 1.650 179.219 177.584 -0.025 0.000 1.053 306 A CA 0.635 52.657 52.037 -0.026 0.000 0.755 306 A CB 0.341 19.328 19.000 -0.021 0.000 0.980 306 A HN 1.472 nan 8.150 nan 0.000 0.506 307 A N 1.877 124.679 122.820 -0.029 0.000 1.908 307 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 307 A C 1.799 179.374 177.584 -0.015 0.000 1.181 307 A CA 1.729 53.754 52.037 -0.021 0.000 0.627 307 A CB -0.465 18.522 19.000 -0.023 0.000 0.818 307 A HN 0.913 nan 8.150 nan 0.000 0.445 308 E N 0.528 120.719 120.200 -0.016 0.000 2.401 308 E HA -0.170 4.180 4.350 -0.000 0.000 0.199 308 E C 1.248 177.838 176.600 -0.015 0.000 1.023 308 E CA 1.203 57.596 56.400 -0.013 0.000 0.859 308 E CB -0.343 29.351 29.700 -0.011 0.000 0.780 308 E HN 0.661 nan 8.360 nan 0.000 0.523 309 K N 0.334 120.722 120.400 -0.020 0.000 2.393 309 K HA 0.246 4.566 4.320 -0.000 0.000 0.193 309 K C 0.632 177.212 176.600 -0.033 0.000 1.026 309 K CA -0.112 56.159 56.287 -0.027 0.000 1.064 309 K CB 0.431 32.912 32.500 -0.031 0.000 0.833 309 K HN 0.109 nan 8.250 nan 0.000 0.521 310 I N 1.498 122.054 120.570 -0.022 0.000 2.441 310 I HA -0.048 4.122 4.170 -0.000 0.000 0.287 310 I C 1.342 177.451 176.117 -0.014 0.000 1.049 310 I CA -0.207 61.082 61.300 -0.020 0.000 1.381 310 I CB 1.563 39.561 38.000 -0.003 0.000 1.409 310 I HN -0.153 nan 8.210 nan 0.000 0.523 311 V N 4.939 124.843 119.914 -0.017 0.000 2.326 311 V HA -0.045 4.075 4.120 -0.000 0.000 0.238 311 V C 0.048 176.146 176.094 0.007 0.000 1.038 311 V CA 1.320 63.619 62.300 -0.002 0.000 1.032 311 V CB -0.328 31.500 31.823 0.007 0.000 0.675 311 V HN 1.011 nan 8.190 nan 0.000 0.467 312 D N -2.419 117.989 120.400 0.014 0.000 2.654 312 D HA 0.235 4.875 4.640 -0.000 0.000 0.231 312 D C -0.074 176.249 176.300 0.038 0.000 1.239 312 D CA 0.219 54.235 54.000 0.026 0.000 0.790 312 D CB 1.296 42.112 40.800 0.027 0.000 1.480 312 D HN 0.147 nan 8.370 nan 0.000 0.442 313 T N -1.454 113.130 114.554 0.050 0.000 3.163 313 T HA 0.137 4.487 4.350 -0.000 0.000 0.252 313 T C 0.446 175.200 174.700 0.090 0.000 1.056 313 T CA -0.630 61.509 62.100 0.066 0.000 0.947 313 T CB -0.699 68.208 68.868 0.066 0.000 1.016 313 T HN 0.505 nan 8.240 nan 0.000 0.554 314 N N 1.264 120.019 118.700 0.092 0.000 2.454 314 N HA 0.233 4.973 4.740 -0.000 0.000 0.260 314 N C 1.308 176.926 175.510 0.180 0.000 1.218 314 N CA 1.194 54.317 53.050 0.120 0.000 0.904 314 N CB 0.095 38.648 38.487 0.110 0.000 1.065 314 N HN 0.550 nan 8.380 nan 0.000 0.462 315 G N 2.126 111.053 108.800 0.212 0.000 2.179 315 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.260 315 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.260 315 G C 0.937 176.025 174.900 0.313 0.000 0.977 315 G CA 0.633 45.933 45.100 0.333 0.000 0.641 315 G HN 0.869 nan 8.290 nan 0.000 0.533 316 A N 0.296 123.240 122.820 0.206 0.000 1.883 316 A HA 0.225 4.545 4.320 -0.000 0.000 0.217 316 A C 2.830 180.538 177.584 0.207 0.000 1.186 316 A CA 2.527 54.675 52.037 0.185 0.000 0.624 316 A CB -1.095 17.981 19.000 0.127 0.000 0.822 316 A HN 1.648 nan 8.150 nan 0.000 0.444 317 G N -0.556 108.338 108.800 0.158 0.000 2.408 317 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 317 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 317 G C 1.103 176.106 174.900 0.172 0.000 1.150 317 G CA 1.170 46.353 45.100 0.138 0.000 0.776 317 G HN 0.476 nan 8.290 nan 0.000 0.542 318 D N 1.120 121.620 120.400 0.166 0.000 2.144 318 D HA -0.020 4.620 4.640 -0.000 0.000 0.200 318 D C 2.794 179.198 176.300 0.173 0.000 0.978 318 D CA 1.171 55.237 54.000 0.110 0.000 0.833 318 D CB -0.396 40.419 40.800 0.025 0.000 0.961 318 D HN 0.311 nan 8.370 nan 0.000 0.470 319 A N 0.443 123.473 122.820 0.351 0.000 1.898 319 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 319 A C 2.092 179.790 177.584 0.190 0.000 1.181 319 A CA 0.856 53.106 52.037 0.355 0.000 0.620 319 A CB -0.965 18.250 19.000 0.359 0.000 0.819 319 A HN 0.249 nan 8.150 nan 0.000 0.442 320 F N 0.714 120.710 119.950 0.075 0.000 2.102 320 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 320 F C 2.191 177.977 175.800 -0.023 0.000 1.105 320 F CA 2.113 60.143 58.000 0.049 0.000 1.239 320 F CB -0.261 38.773 39.000 0.057 0.000 0.991 320 F HN 0.025 nan 8.300 nan 0.000 0.474 321 V N 0.565 120.498 119.914 0.031 0.000 2.407 321 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 321 V C 2.706 178.595 176.094 -0.341 0.000 1.055 321 V CA 1.914 63.973 62.300 -0.401 0.000 1.049 321 V CB -1.597 29.846 31.823 -0.634 0.000 0.662 321 V HN 0.590 nan 8.190 nan 0.000 0.455 322 G N -0.065 108.619 108.800 -0.193 0.000 2.402 322 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.216 322 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.216 322 G C 1.618 176.452 174.900 -0.109 0.000 1.162 322 G CA 0.870 45.883 45.100 -0.145 0.000 0.777 322 G HN 0.574 nan 8.290 nan 0.000 0.539 323 G N 0.195 108.912 108.800 -0.139 0.000 2.402 323 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.216 323 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.216 323 G C 1.604 176.455 174.900 -0.081 0.000 1.162 323 G CA 0.733 45.752 45.100 -0.134 0.000 0.777 323 G HN 0.372 nan 8.290 nan 0.000 0.539 324 F N 1.072 120.816 119.950 -0.344 0.000 2.075 324 F HA -0.034 4.493 4.527 -0.000 0.000 0.297 324 F C 2.506 178.229 175.800 -0.129 0.000 1.113 324 F CA 1.258 59.093 58.000 -0.276 0.000 1.218 324 F CB -0.034 38.773 39.000 -0.323 0.000 0.984 324 F HN 0.028 nan 8.300 nan 0.000 0.472 325 L N -0.908 120.434 121.223 0.199 0.000 2.083 325 L HA -0.241 4.099 4.340 -0.000 0.000 0.209 325 L C 2.351 179.243 176.870 0.037 0.000 1.083 325 L CA 1.442 56.355 54.840 0.121 0.000 0.752 325 L CB -1.080 40.962 42.059 -0.027 0.000 0.899 325 L HN 0.306 nan 8.230 nan 0.000 0.433 326 Y N 1.044 121.284 120.300 -0.100 0.000 2.145 326 Y HA -0.138 4.412 4.550 0.000 0.000 0.286 326 Y C 2.293 178.118 175.900 -0.125 0.000 1.145 326 Y CA 1.443 59.476 58.100 -0.112 0.000 1.148 326 Y CB -0.727 37.646 38.460 -0.145 0.000 0.981 326 Y HN 0.025 nan 8.280 nan 0.000 0.507 327 G N 0.400 108.989 108.800 -0.352 0.000 2.408 327 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 327 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 327 G C 1.601 176.263 174.900 -0.396 0.000 1.150 327 G CA 0.925 45.733 45.100 -0.487 0.000 0.776 327 G HN 0.473 nan 8.290 nan 0.000 0.542 328 L N 0.743 121.787 121.223 -0.299 0.000 2.083 328 L HA 0.073 4.413 4.340 -0.000 0.000 0.209 328 L C 2.843 179.619 176.870 -0.157 0.000 1.083 328 L CA 1.988 56.710 54.840 -0.198 0.000 0.752 328 L CB -0.488 41.556 42.059 -0.026 0.000 0.899 328 L HN 0.165 nan 8.230 nan 0.000 0.433 329 S N -1.006 114.590 115.700 -0.174 0.000 2.400 329 S HA -0.154 4.316 4.470 -0.000 0.000 0.232 329 S C 1.684 176.166 174.600 -0.197 0.000 1.025 329 S CA 1.048 59.157 58.200 -0.151 0.000 0.993 329 S CB -0.172 62.922 63.200 -0.175 0.000 0.808 329 S HN 0.546 nan 8.310 nan 0.000 0.478 330 Q N -0.330 119.283 119.800 -0.312 0.000 2.320 330 Q HA 0.232 4.572 4.340 -0.000 0.000 0.201 330 Q C 1.265 177.148 176.000 -0.194 0.000 0.910 330 Q CA 0.557 56.192 55.803 -0.280 0.000 0.946 330 Q CB 0.114 28.604 28.738 -0.414 0.000 1.062 330 Q HN 0.599 nan 8.270 nan 0.000 0.503 331 G N 1.529 110.227 108.800 -0.170 0.000 2.160 331 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.251 331 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.251 331 G C 0.101 174.917 174.900 -0.139 0.000 1.008 331 G CA 0.105 45.130 45.100 -0.126 0.000 0.724 331 G HN 0.087 nan 8.290 nan 0.000 0.514 332 K N 0.859 121.146 120.400 -0.188 0.000 2.149 332 K HA 0.506 4.826 4.320 -0.000 0.000 0.245 332 K C 1.340 177.832 176.600 -0.181 0.000 1.024 332 K CA 0.394 56.571 56.287 -0.182 0.000 0.899 332 K CB 0.125 32.491 32.500 -0.224 0.000 1.038 332 K HN 0.553 nan 8.250 nan 0.000 0.496 333 T N -3.162 111.297 114.554 -0.159 0.000 2.849 333 T HA 0.129 4.479 4.350 -0.000 0.000 0.284 333 T C 1.654 176.220 174.700 -0.223 0.000 1.004 333 T CA -0.800 61.210 62.100 -0.150 0.000 1.021 333 T CB 0.655 69.457 68.868 -0.109 0.000 1.013 333 T HN 0.109 nan 8.240 nan 0.000 0.527 334 V N 1.439 121.230 119.914 -0.205 0.000 2.250 334 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 334 V C 2.876 178.805 176.094 -0.275 0.000 1.060 334 V CA 2.483 64.644 62.300 -0.232 0.000 1.030 334 V CB -0.935 30.794 31.823 -0.156 0.000 0.643 334 V HN 1.040 nan 8.190 nan 0.000 0.445 335 K N -0.529 119.678 120.400 -0.321 0.000 2.097 335 K HA -0.246 4.074 4.320 -0.000 0.000 0.206 335 K C 2.229 178.741 176.600 -0.145 0.000 1.049 335 K CA 1.797 57.954 56.287 -0.218 0.000 0.933 335 K CB -0.124 32.288 32.500 -0.147 0.000 0.717 335 K HN 0.579 nan 8.250 nan 0.000 0.442 336 Q N -0.173 119.522 119.800 -0.174 0.000 2.119 336 Q HA -0.150 4.190 4.340 -0.000 0.000 0.201 336 Q C 2.387 178.238 176.000 -0.248 0.000 0.972 336 Q CA 1.507 57.210 55.803 -0.167 0.000 0.847 336 Q CB -0.107 28.534 28.738 -0.162 0.000 0.903 336 Q HN 0.422 nan 8.270 nan 0.000 0.433 337 C N 0.582 119.636 119.300 -0.410 0.000 2.413 337 C HA -0.161 4.299 4.460 -0.000 0.000 0.277 337 C C 2.521 177.222 174.990 -0.482 0.000 1.228 337 C CA 0.547 59.130 59.018 -0.724 0.000 1.731 337 C CB -0.914 25.907 27.740 -1.531 0.000 2.042 337 C HN 0.493 nan 8.230 nan 0.000 0.468 338 I N 0.342 120.791 120.570 -0.202 0.000 2.208 338 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 338 I C 2.575 178.722 176.117 0.050 0.000 1.097 338 I CA 1.768 63.140 61.300 0.119 0.000 1.363 338 I CB -0.404 37.747 38.000 0.252 0.000 1.051 338 I HN 0.386 nan 8.210 nan 0.000 0.413 339 M N -0.551 119.043 119.600 -0.010 0.000 2.159 339 M HA -0.258 4.222 4.480 -0.000 0.000 0.263 339 M C 2.631 178.915 176.300 -0.027 0.000 1.063 339 M CA 1.496 56.801 55.300 0.009 0.000 1.110 339 M CB -0.532 32.064 32.600 -0.007 0.000 1.374 339 M HN 0.485 nan 8.290 nan 0.000 0.411 340 C N 0.459 119.701 119.300 -0.098 0.000 2.446 340 C HA -0.019 4.441 4.460 -0.000 0.000 0.277 340 C C 2.814 177.717 174.990 -0.145 0.000 1.275 340 C CA 1.272 60.228 59.018 -0.103 0.000 1.727 340 C CB -1.463 26.213 27.740 -0.106 0.000 2.010 340 C HN 0.673 nan 8.230 nan 0.000 0.486 341 G N 0.163 108.791 108.800 -0.287 0.000 2.421 341 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 341 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 341 G C 1.501 176.363 174.900 -0.063 0.000 1.171 341 G CA 1.140 45.931 45.100 -0.516 0.000 0.775 341 G HN 0.769 nan 8.290 nan 0.000 0.543 342 N N 0.748 119.528 118.700 0.134 0.000 2.104 342 N HA -0.088 4.652 4.740 -0.000 0.000 0.190 342 N C 2.573 178.174 175.510 0.152 0.000 1.024 342 N CA 0.861 54.073 53.050 0.270 0.000 0.853 342 N CB -0.152 38.470 38.487 0.225 0.000 1.008 342 N HN 0.361 nan 8.380 nan 0.000 0.424 343 A N 0.633 123.501 122.820 0.080 0.000 1.902 343 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 343 A C 2.473 180.117 177.584 0.100 0.000 1.181 343 A CA 1.088 53.167 52.037 0.070 0.000 0.623 343 A CB -0.929 18.092 19.000 0.036 0.000 0.818 343 A HN 0.471 nan 8.150 nan 0.000 0.443 344 C N -0.996 118.338 119.300 0.056 0.000 2.429 344 C HA 0.057 4.517 4.460 -0.000 0.000 0.277 344 C C 3.308 178.430 174.990 0.220 0.000 1.262 344 C CA 0.765 59.852 59.018 0.114 0.000 1.733 344 C CB -1.367 26.332 27.740 -0.068 0.000 2.010 344 C HN 0.701 nan 8.230 nan 0.000 0.483 345 A N -0.047 122.887 122.820 0.191 0.000 1.930 345 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 345 A C 2.167 179.830 177.584 0.131 0.000 1.175 345 A CA 1.337 53.494 52.037 0.199 0.000 0.627 345 A CB -0.547 18.611 19.000 0.262 0.000 0.815 345 A HN 0.740 nan 8.150 nan 0.000 0.443 346 Q N -0.782 119.087 119.800 0.115 0.000 2.167 346 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 346 Q C 1.541 177.541 176.000 0.000 0.000 0.970 346 Q CA 1.578 57.417 55.803 0.059 0.000 0.855 346 Q CB -0.223 28.552 28.738 0.061 0.000 0.911 346 Q HN 0.751 nan 8.270 nan 0.000 0.438 347 D N 0.096 120.514 120.400 0.029 0.000 2.103 347 D HA -0.103 4.537 4.640 -0.000 0.000 0.199 347 D C 1.887 178.076 176.300 -0.186 0.000 0.978 347 D CA 0.629 54.582 54.000 -0.078 0.000 0.829 347 D CB 0.184 40.993 40.800 0.017 0.000 0.981 347 D HN -0.067 nan 8.370 nan 0.000 0.464 348 V N 1.601 121.475 119.914 -0.067 0.000 2.469 348 V HA -0.220 3.900 4.120 -0.000 0.000 0.251 348 V C 2.359 178.410 176.094 -0.071 0.000 1.064 348 V CA 1.649 63.890 62.300 -0.098 0.000 1.066 348 V CB -0.746 31.037 31.823 -0.066 0.000 0.667 348 V HN 0.450 nan 8.190 nan 0.000 0.461 349 I N -2.058 118.484 120.570 -0.046 0.000 3.176 349 I HA -0.097 4.073 4.170 -0.000 0.000 0.275 349 I C 1.721 177.786 176.117 -0.087 0.000 1.298 349 I CA 1.232 62.515 61.300 -0.028 0.000 1.445 349 I CB -0.398 37.609 38.000 0.011 0.000 1.075 349 I HN 0.285 nan 8.210 nan 0.000 0.482 350 Q N 0.336 120.005 119.800 -0.218 0.000 2.204 350 Q HA 0.233 4.572 4.340 -0.000 0.000 0.209 350 Q C -0.586 175.180 176.000 -0.389 0.000 0.861 350 Q CA -0.034 55.589 55.803 -0.300 0.000 0.971 350 Q CB 0.323 28.845 28.738 -0.361 0.000 1.095 350 Q HN 0.583 nan 8.270 nan 0.000 0.486 351 H N -1.330 117.696 119.070 -0.073 0.000 2.949 351 H HA 0.321 4.877 4.556 0.000 0.000 0.356 351 H C -0.753 174.538 175.328 -0.061 0.000 1.212 351 H CA -1.100 54.896 56.048 -0.087 0.000 1.136 351 H CB 1.286 30.961 29.762 -0.146 0.000 1.869 351 H HN -0.205 nan 8.280 nan 0.000 0.556 352 V N 1.871 121.842 119.914 0.095 0.000 2.455 352 V HA 0.380 4.500 4.120 -0.000 0.000 0.273 352 V C 1.142 177.258 176.094 0.037 0.000 1.045 352 V CA 1.019 63.343 62.300 0.040 0.000 0.976 352 V CB 0.423 32.254 31.823 0.012 0.000 0.993 352 V HN 1.080 nan 8.190 nan 0.000 0.475 353 G N 5.042 113.875 108.800 0.054 0.000 2.601 353 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.261 353 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.261 353 G C -0.297 174.673 174.900 0.116 0.000 1.289 353 G CA 0.350 45.503 45.100 0.089 0.000 0.920 353 G HN 0.949 nan 8.290 nan 0.000 0.571 354 F N 2.875 122.843 119.950 0.029 0.000 2.423 354 F HA 0.539 5.066 4.527 -0.000 0.000 0.356 354 F C 1.191 177.001 175.800 0.017 0.000 1.170 354 F CA 0.168 58.190 58.000 0.038 0.000 1.163 354 F CB 0.159 39.180 39.000 0.035 0.000 1.318 354 F HN 0.767 nan 8.300 nan 0.000 0.569 355 S N 5.849 121.257 115.700 -0.486 0.000 2.693 355 S HA 0.679 5.149 4.470 -0.000 0.000 0.276 355 S C -0.802 173.449 174.600 -0.581 0.000 1.192 355 S CA -0.970 56.986 58.200 -0.406 0.000 0.994 355 S CB 1.914 64.916 63.200 -0.331 0.000 1.012 355 S HN 0.600 nan 8.310 nan 0.000 0.550 356 L N 1.196 122.178 121.223 -0.401 0.000 2.381 356 L HA 0.583 4.923 4.340 -0.000 0.000 0.274 356 L C 0.186 176.725 176.870 -0.551 0.000 0.988 356 L CA -0.193 54.422 54.840 -0.375 0.000 0.824 356 L CB 1.873 43.889 42.059 -0.073 0.000 1.263 356 L HN 1.054 nan 8.230 nan 0.000 0.410 357 S N 3.063 118.083 115.700 -1.132 0.000 5.850 357 S HA 0.573 5.043 4.470 -0.000 0.000 0.129 357 S C -1.101 173.136 174.600 -0.605 0.000 1.325 357 S CA 0.198 57.973 58.200 -0.708 0.000 1.100 357 S CB 0.131 63.049 63.200 -0.470 0.000 1.972 357 S HN 0.469 nan 8.310 nan 0.000 0.645 358 F N 0.000 119.939 119.950 -0.019 0.000 2.286 358 F HA 0.000 4.527 4.527 0.000 0.000 0.279 358 F CA 0.000 57.980 58.000 -0.033 0.000 1.383 358 F CB 0.000 38.963 39.000 -0.061 0.000 1.145 358 F HN 0.000 nan 8.300 nan 0.000 0.574