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 2cv4_1_I DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEXEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVXT DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTXL YYPXELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARXE DATA SEQUENCE SGQYRcLDWW FcWDTPASRD DVEEARRYLR RAAEKPAKLL Y 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.230 177.300 -0.116 0.000 1.155 2 P CA 0.000 63.037 63.100 -0.104 0.000 0.800 2 P CB 0.000 31.648 31.700 -0.087 0.000 0.726 3 G N -0.892 107.813 108.800 -0.158 0.000 2.690 3 G HA2 0.546 4.540 3.960 0.056 0.000 0.291 3 G HA3 0.546 4.540 3.960 0.056 0.000 0.291 3 G C -1.406 173.425 174.900 -0.114 0.000 1.403 3 G CA -0.431 44.587 45.100 -0.137 0.000 0.864 3 G HN 0.549 nan 8.290 nan 0.000 0.480 4 S N -0.092 115.568 115.700 -0.067 0.000 2.499 4 S HA 0.632 5.135 4.470 0.056 0.000 0.275 4 S C 0.333 174.929 174.600 -0.006 0.000 1.257 4 S CA -0.653 57.526 58.200 -0.035 0.000 1.050 4 S CB -0.350 62.837 63.200 -0.021 0.000 0.937 4 S HN 0.785 nan 8.310 nan 0.000 0.490 5 I N 1.730 122.312 120.570 0.019 0.000 3.145 5 I HA 0.702 4.906 4.170 0.056 0.000 0.313 5 I C -2.856 173.325 176.117 0.106 0.000 1.122 5 I CA -3.061 58.297 61.300 0.096 0.000 0.987 5 I CB 1.117 39.198 38.000 0.135 0.000 1.236 5 I HN 0.345 nan 8.210 nan 0.000 0.453 6 P HA 0.519 nan 4.420 nan 0.000 0.274 6 P C -1.208 176.179 177.300 0.146 0.000 1.256 6 P CA -0.272 62.900 63.100 0.119 0.000 0.795 6 P CB 0.683 32.454 31.700 0.118 0.000 1.038 7 L N -0.058 121.227 121.223 0.104 0.000 2.371 7 L HA 0.486 4.859 4.340 0.056 0.000 0.262 7 L C 0.097 177.018 176.870 0.085 0.000 1.006 7 L CA -1.064 53.832 54.840 0.092 0.000 0.818 7 L CB 1.245 43.338 42.059 0.057 0.000 1.354 7 L HN 0.238 nan 8.230 nan 0.000 0.415 8 I N 2.109 122.725 120.570 0.075 0.000 2.906 8 I HA -0.031 4.172 4.170 0.056 0.000 0.302 8 I C 1.351 177.492 176.117 0.040 0.000 1.220 8 I CA 1.726 63.060 61.300 0.058 0.000 1.441 8 I CB 0.201 38.227 38.000 0.045 0.000 1.336 8 I HN 1.014 nan 8.210 nan 0.000 0.565 9 G N 4.278 113.096 108.800 0.030 0.000 2.234 9 G HA2 -0.203 3.790 3.960 0.056 0.000 0.235 9 G HA3 -0.203 3.790 3.960 0.056 0.000 0.235 9 G C 0.130 175.040 174.900 0.017 0.000 0.997 9 G CA -0.335 44.775 45.100 0.016 0.000 0.623 9 G HN 0.625 nan 8.290 nan 0.000 0.514 10 E N 0.557 120.775 120.200 0.031 0.000 2.318 10 E HA 0.515 4.899 4.350 0.056 0.000 0.265 10 E C 0.463 177.085 176.600 0.036 0.000 1.069 10 E CA -0.837 55.580 56.400 0.028 0.000 0.893 10 E CB 1.044 30.761 29.700 0.028 0.000 1.076 10 E HN 0.189 nan 8.360 nan 0.000 0.414 11 R N 1.345 121.864 120.500 0.032 0.000 2.490 11 R HA 0.102 4.476 4.340 0.056 0.000 0.280 11 R C -0.523 175.826 176.300 0.082 0.000 1.077 11 R CA -0.308 55.828 56.100 0.059 0.000 1.065 11 R CB 0.367 30.697 30.300 0.051 0.000 1.003 11 R HN 0.430 nan 8.270 nan 0.000 0.470 12 F N 5.818 125.769 119.950 0.002 0.000 2.578 12 F HA 0.148 4.692 4.527 0.029 0.000 0.381 12 F C -1.669 174.143 175.800 0.020 0.000 1.069 12 F CA -1.532 56.473 58.000 0.007 0.000 1.231 12 F CB 0.418 39.440 39.000 0.036 0.000 1.086 12 F HN 0.428 nan 8.300 nan 0.000 0.564 13 P HA -0.107 nan 4.420 nan 0.000 0.263 13 P C -0.513 176.760 177.300 -0.045 0.000 1.168 13 P CA 0.352 63.313 63.100 -0.232 0.000 0.759 13 P CB 0.435 31.925 31.700 -0.349 0.000 0.782 17 V N -1.138 118.764 119.914 -0.019 0.000 2.962 17 V HA 0.740 4.894 4.120 0.056 0.000 0.313 17 V C -0.271 175.800 176.094 -0.039 0.000 1.099 17 V CA -0.634 61.653 62.300 -0.022 0.000 0.971 17 V CB 1.990 33.803 31.823 -0.017 0.000 1.028 17 V HN 0.588 nan 8.190 nan 0.000 0.430 18 T N 3.270 117.804 114.554 -0.033 0.000 2.767 18 T HA 0.703 5.087 4.350 0.056 0.000 0.288 18 T C 0.210 174.887 174.700 -0.037 0.000 0.963 18 T CA 0.241 62.316 62.100 -0.042 0.000 1.019 18 T CB 1.062 69.902 68.868 -0.047 0.000 0.923 18 T HN 1.301 nan 8.240 nan 0.000 0.468 19 T N -0.502 114.027 114.554 -0.042 0.000 2.864 19 T HA 0.395 4.778 4.350 0.056 0.000 0.289 19 T C 0.780 175.480 174.700 0.001 0.000 1.082 19 T CA -0.732 61.355 62.100 -0.022 0.000 1.009 19 T CB 1.384 70.202 68.868 -0.083 0.000 1.234 19 T HN 0.289 nan 8.240 nan 0.000 0.526 20 D N -0.434 119.989 120.400 0.037 0.000 2.191 20 D HA -0.163 4.510 4.640 0.056 0.000 0.195 20 D C 1.324 177.762 176.300 0.230 0.000 1.003 20 D CA 1.933 55.991 54.000 0.097 0.000 0.867 20 D CB -0.100 40.697 40.800 -0.006 0.000 0.926 20 D HN 0.740 nan 8.370 nan 0.000 0.450 21 H N -2.029 117.017 119.070 -0.040 0.000 2.755 21 H HA 0.451 5.042 4.556 0.059 0.000 0.273 21 H C 0.874 176.166 175.328 -0.059 0.000 1.055 21 H CA -0.356 55.663 56.048 -0.049 0.000 1.191 21 H CB 0.991 30.723 29.762 -0.051 0.000 1.536 21 H HN 0.154 nan 8.280 nan 0.000 0.529 22 G N 0.630 109.462 108.800 0.053 0.000 2.353 22 G HA2 -0.161 3.833 3.960 0.056 0.000 0.615 22 G HA3 -0.161 3.833 3.960 0.056 0.000 0.615 22 G C -1.040 173.837 174.900 -0.039 0.000 1.280 22 G CA -0.783 44.315 45.100 -0.003 0.000 1.000 22 G HN 0.052 nan 8.290 nan 0.000 0.516 23 V N 0.611 120.499 119.914 -0.044 0.000 2.715 23 V HA 0.601 4.755 4.120 0.056 0.000 0.299 23 V C 0.884 176.922 176.094 -0.092 0.000 1.054 23 V CA 0.342 62.608 62.300 -0.057 0.000 1.077 23 V CB 0.913 32.715 31.823 -0.035 0.000 0.972 23 V HN 0.651 nan 8.190 nan 0.000 0.484 24 I N 3.679 124.178 120.570 -0.119 0.000 2.827 24 I HA 0.443 4.647 4.170 0.056 0.000 0.298 24 I C -0.518 175.533 176.117 -0.110 0.000 1.235 24 I CA -0.796 60.389 61.300 -0.192 0.000 1.021 24 I CB 2.409 40.183 38.000 -0.377 0.000 1.259 24 I HN 0.475 nan 8.210 nan 0.000 0.427 25 K N 5.814 126.176 120.400 -0.063 0.000 2.206 25 K HA 0.674 5.028 4.320 0.056 0.000 0.264 25 K C -1.581 175.015 176.600 -0.007 0.000 0.967 25 K CA -0.532 55.746 56.287 -0.014 0.000 0.844 25 K CB 1.305 33.812 32.500 0.011 0.000 1.099 25 K HN 0.528 nan 8.250 nan 0.000 0.441 26 L N 6.208 127.452 121.223 0.035 0.000 2.325 26 L HA 0.432 4.806 4.340 0.056 0.000 0.278 26 L C -1.620 175.384 176.870 0.224 0.000 1.023 26 L CA -1.838 53.043 54.840 0.069 0.000 0.811 26 L CB 2.033 44.141 42.059 0.082 0.000 1.249 26 L HN 0.605 nan 8.230 nan 0.000 0.431 27 P HA 0.077 nan 4.420 nan 0.000 0.267 27 P C 0.085 177.478 177.300 0.155 0.000 1.289 27 P CA -0.013 63.218 63.100 0.218 0.000 0.866 27 P CB 0.520 32.472 31.700 0.419 0.000 1.309 28 D N -0.157 120.302 120.400 0.097 0.000 2.170 28 D HA -0.253 4.420 4.640 0.056 0.000 0.193 28 D C 1.902 178.182 176.300 -0.032 0.000 1.004 28 D CA 1.291 55.316 54.000 0.041 0.000 0.860 28 D CB -1.368 39.447 40.800 0.025 0.000 0.931 28 D HN 0.335 nan 8.370 nan 0.000 0.448 29 H N -0.762 118.202 119.070 -0.176 0.000 2.426 29 H HA -0.179 4.409 4.556 0.054 0.000 0.298 29 H C 1.389 176.444 175.328 -0.454 0.000 1.107 29 H CA 1.453 57.288 56.048 -0.356 0.000 1.298 29 H CB -0.038 29.402 29.762 -0.537 0.000 1.377 29 H HN 0.308 nan 8.280 nan 0.000 0.519 30 Y N -1.017 119.241 120.300 -0.070 0.000 2.441 30 Y HA -0.008 4.579 4.550 0.062 0.000 0.288 30 Y C 2.864 178.780 175.900 0.027 0.000 1.118 30 Y CA 0.524 58.616 58.100 -0.012 0.000 1.215 30 Y CB -0.208 38.297 38.460 0.075 0.000 1.118 30 Y HN -0.081 nan 8.280 nan 0.000 0.547 31 V N 0.210 120.229 119.914 0.176 0.000 2.252 31 V HA -0.338 3.815 4.120 0.056 0.000 0.249 31 V C 2.429 178.547 176.094 0.039 0.000 1.056 31 V CA 2.373 64.736 62.300 0.106 0.000 1.022 31 V CB -1.199 30.675 31.823 0.084 0.000 0.641 31 V HN 0.587 nan 8.190 nan 0.000 0.445 32 S N -0.305 115.384 115.700 -0.019 0.000 2.493 32 S HA -0.255 4.248 4.470 0.056 0.000 0.243 32 S C 1.597 176.168 174.600 -0.049 0.000 0.991 32 S CA 1.681 59.852 58.200 -0.048 0.000 0.957 32 S CB -0.422 62.722 63.200 -0.094 0.000 0.756 32 S HN 0.787 nan 8.310 nan 0.000 0.521 33 Q N -0.054 119.725 119.800 -0.035 0.000 2.247 33 Q HA 0.354 4.728 4.340 0.056 0.000 0.211 33 Q C 1.073 177.110 176.000 0.062 0.000 0.861 33 Q CA 0.131 55.930 55.803 -0.007 0.000 0.949 33 Q CB 0.556 29.281 28.738 -0.022 0.000 1.115 33 Q HN 0.694 nan 8.270 nan 0.000 0.507 34 G N 2.058 110.907 108.800 0.082 0.000 2.198 34 G HA2 -0.294 3.699 3.960 0.056 0.000 0.260 34 G HA3 -0.294 3.699 3.960 0.056 0.000 0.260 34 G C -0.202 174.816 174.900 0.198 0.000 1.025 34 G CA 0.347 45.518 45.100 0.118 0.000 0.769 34 G HN 0.150 nan 8.290 nan 0.000 0.507 35 K N -1.129 119.414 120.400 0.237 0.000 2.203 35 K HA 0.533 4.886 4.320 0.056 0.000 0.251 35 K C -0.226 176.625 176.600 0.418 0.000 0.944 35 K CA -0.932 55.560 56.287 0.341 0.000 0.829 35 K CB 1.155 33.855 32.500 0.332 0.000 1.125 35 K HN 0.109 nan 8.250 nan 0.000 0.430 36 W N 2.552 123.922 121.300 0.116 0.000 2.253 36 W HA 0.367 5.059 4.660 0.054 0.000 0.348 36 W C -0.018 176.535 176.519 0.057 0.000 1.229 36 W CA -0.257 57.119 57.345 0.050 0.000 1.335 36 W CB 0.266 29.723 29.460 -0.004 0.000 1.165 36 W HN 0.419 nan 8.180 nan 0.000 0.631 37 F N -0.827 119.107 119.950 -0.027 0.000 2.619 37 F HA 0.742 5.313 4.527 0.074 0.000 0.308 37 F C -1.621 174.048 175.800 -0.217 0.000 1.097 37 F CA -1.636 56.171 58.000 -0.321 0.000 0.953 37 F CB 0.635 39.058 39.000 -0.962 0.000 1.287 37 F HN -0.045 nan 8.300 nan 0.000 0.446 38 V N 4.410 124.291 119.914 -0.054 0.000 2.347 38 V HA 0.423 4.577 4.120 0.056 0.000 0.280 38 V C -0.560 175.525 176.094 -0.014 0.000 1.021 38 V CA -0.632 61.632 62.300 -0.060 0.000 0.847 38 V CB 1.423 33.185 31.823 -0.101 0.000 0.990 38 V HN 0.875 nan 8.190 nan 0.000 0.444 39 L N 7.372 128.632 121.223 0.063 0.000 2.305 39 L HA 0.731 5.105 4.340 0.056 0.000 0.284 39 L C -0.968 175.968 176.870 0.110 0.000 1.013 39 L CA -0.425 54.411 54.840 -0.006 0.000 0.819 39 L CB 0.905 43.015 42.059 0.085 0.000 1.227 39 L HN 0.671 nan 8.230 nan 0.000 0.417 40 F N 2.243 122.123 119.950 -0.116 0.000 2.546 40 F HA 0.816 5.370 4.527 0.044 0.000 0.320 40 F C -0.100 175.736 175.800 0.060 0.000 1.076 40 F CA -0.766 57.206 58.000 -0.047 0.000 0.928 40 F CB 1.431 40.303 39.000 -0.213 0.000 1.189 40 F HN 0.409 nan 8.300 nan 0.000 0.465 41 S N 0.412 116.266 115.700 0.256 0.000 2.664 41 S HA 0.844 5.348 4.470 0.056 0.000 0.304 41 S C -1.286 173.516 174.600 0.336 0.000 1.099 41 S CA -0.632 57.691 58.200 0.204 0.000 1.003 41 S CB 1.460 64.771 63.200 0.184 0.000 1.092 41 S HN 1.081 nan 8.310 nan 0.000 0.525 42 H N -2.070 117.161 119.070 0.268 0.000 3.038 42 H HA 0.547 5.136 4.556 0.055 0.000 0.362 42 H C -2.818 172.630 175.328 0.200 0.000 1.167 42 H CA -1.817 54.401 56.048 0.283 0.000 1.197 42 H CB 0.986 31.017 29.762 0.448 0.000 1.840 42 H HN 0.325 nan 8.280 nan 0.000 0.540 43 P HA -0.049 nan 4.420 nan 0.000 0.215 43 P C -0.011 177.332 177.300 0.072 0.000 1.153 43 P CA 1.925 65.081 63.100 0.092 0.000 0.853 43 P CB 0.285 32.029 31.700 0.073 0.000 0.788 44 A N -1.020 121.848 122.820 0.080 0.000 2.577 44 A HA 0.406 4.760 4.320 0.056 0.000 0.297 44 A C -1.322 176.125 177.584 -0.228 0.000 1.060 44 A CA -0.678 51.351 52.037 -0.013 0.000 0.697 44 A CB 0.502 19.440 19.000 -0.103 0.000 1.281 44 A HN -0.173 nan 8.150 nan 0.000 0.402 45 D N 0.283 120.461 120.400 -0.369 0.000 2.400 45 D HA 0.420 5.094 4.640 0.056 0.000 0.238 45 D C 0.353 176.018 176.300 -1.058 0.000 1.157 45 D CA 0.947 54.237 54.000 -1.183 0.000 0.889 45 D CB -0.217 40.233 40.800 -0.582 0.000 1.199 45 D HN 0.572 nan 8.370 nan 0.000 0.436 46 F N -1.471 117.323 119.950 -1.926 0.000 3.071 46 F HA -0.254 4.307 4.527 0.057 0.000 0.295 46 F C 0.329 175.776 175.800 -0.588 0.000 0.919 46 F CA 0.513 57.910 58.000 -1.005 0.000 1.050 46 F CB -1.849 36.776 39.000 -0.626 0.000 1.040 46 F HN 0.239 nan 8.300 nan 0.000 0.692 47 T N -2.796 111.520 114.554 -0.397 0.000 2.876 47 T HA 0.544 4.928 4.350 0.056 0.000 0.289 47 T C -1.298 173.386 174.700 -0.028 0.000 1.014 47 T CA -1.744 60.260 62.100 -0.161 0.000 0.986 47 T CB 2.629 71.414 68.868 -0.138 0.000 1.021 47 T HN -0.208 nan 8.240 nan 0.000 0.458 48 P HA -0.109 nan 4.420 nan 0.000 0.214 48 P C 1.044 178.412 177.300 0.114 0.000 1.169 48 P CA 0.594 63.732 63.100 0.063 0.000 0.908 48 P CB -0.283 31.442 31.700 0.042 0.000 0.791 52 T N 1.482 116.164 114.554 0.213 0.000 2.803 52 T HA -0.088 4.295 4.350 0.056 0.000 0.269 52 T C 1.518 176.309 174.700 0.150 0.000 1.052 52 T CA 1.854 64.049 62.100 0.158 0.000 1.136 52 T CB -0.333 68.603 68.868 0.113 0.000 0.864 52 T HN 0.493 nan 8.240 nan 0.000 0.467 53 E N 0.345 120.665 120.200 0.200 0.000 2.047 53 E HA -0.005 4.379 4.350 0.056 0.000 0.191 53 E C 1.892 178.645 176.600 0.255 0.000 0.987 53 E CA 1.038 57.533 56.400 0.159 0.000 0.799 53 E CB -0.324 29.491 29.700 0.191 0.000 0.752 53 E HN 0.489 nan 8.360 nan 0.000 0.449 54 F N 0.839 120.897 119.950 0.181 0.000 2.126 54 F HA -0.230 4.332 4.527 0.058 0.000 0.299 54 F C 2.376 178.292 175.800 0.193 0.000 1.096 54 F CA 0.905 59.033 58.000 0.214 0.000 1.255 54 F CB -0.694 38.233 39.000 -0.122 0.000 0.997 54 F HN -0.122 nan 8.300 nan 0.000 0.479 55 V N -1.264 118.802 119.914 0.253 0.000 2.343 55 V HA -0.306 3.847 4.120 0.056 0.000 0.247 55 V C 2.530 178.708 176.094 0.140 0.000 1.051 55 V CA 2.080 64.476 62.300 0.160 0.000 1.036 55 V CB -0.892 31.006 31.823 0.124 0.000 0.654 55 V HN 0.419 nan 8.190 nan 0.000 0.451 56 S N -0.819 114.934 115.700 0.089 0.000 2.368 56 S HA -0.169 4.335 4.470 0.056 0.000 0.225 56 S C 1.861 176.454 174.600 -0.011 0.000 1.030 56 S CA 1.606 59.795 58.200 -0.018 0.000 0.999 56 S CB -0.377 62.738 63.200 -0.142 0.000 0.844 56 S HN 0.496 nan 8.310 nan 0.000 0.459 57 F N 1.836 121.767 119.950 -0.033 0.000 2.146 57 F HA 0.107 4.663 4.527 0.049 0.000 0.298 57 F C 2.605 178.535 175.800 0.217 0.000 1.096 57 F CA 0.926 58.901 58.000 -0.043 0.000 1.275 57 F CB -0.907 37.869 39.000 -0.373 0.000 1.008 57 F HN 0.274 nan 8.300 nan 0.000 0.480 58 A N 0.031 123.148 122.820 0.494 0.000 1.902 58 A HA -0.173 4.180 4.320 0.056 0.000 0.217 58 A C 2.341 180.099 177.584 0.290 0.000 1.181 58 A CA 1.337 53.608 52.037 0.389 0.000 0.623 58 A CB -0.460 18.655 19.000 0.192 0.000 0.818 58 A HN 0.138 nan 8.150 nan 0.000 0.443 59 R N -0.286 120.336 120.500 0.202 0.000 2.120 59 R HA -0.035 4.339 4.340 0.056 0.000 0.234 59 R C 1.625 178.021 176.300 0.159 0.000 1.123 59 R CA 1.345 57.531 56.100 0.143 0.000 0.975 59 R CB -0.493 29.856 30.300 0.082 0.000 0.866 59 R HN 0.549 nan 8.270 nan 0.000 0.446 60 R N -0.543 120.069 120.500 0.188 0.000 2.334 60 R HA 0.050 4.423 4.340 0.056 0.000 0.220 60 R C 1.371 177.862 176.300 0.317 0.000 0.917 60 R CA -0.147 56.046 56.100 0.155 0.000 1.073 60 R CB -0.118 30.208 30.300 0.043 0.000 1.056 60 R HN 0.215 nan 8.270 nan 0.000 0.506 61 Y N 1.718 122.183 120.300 0.276 0.000 2.207 61 Y HA -0.259 4.324 4.550 0.054 0.000 0.287 61 Y C 1.948 177.990 175.900 0.237 0.000 1.156 61 Y CA 1.538 59.830 58.100 0.319 0.000 1.182 61 Y CB 0.353 38.986 38.460 0.288 0.000 0.979 61 Y HN 0.005 nan 8.280 nan 0.000 0.521 62 E N 0.184 120.498 120.200 0.189 0.000 2.072 62 E HA -0.196 4.188 4.350 0.056 0.000 0.191 62 E C 1.788 178.377 176.600 -0.019 0.000 0.985 62 E CA 1.326 57.767 56.400 0.069 0.000 0.801 62 E CB -0.415 29.344 29.700 0.098 0.000 0.750 62 E HN 0.575 nan 8.360 nan 0.000 0.452 63 D N -0.195 120.183 120.400 -0.037 0.000 2.149 63 D HA -0.133 4.540 4.640 0.056 0.000 0.198 63 D C 1.780 177.910 176.300 -0.284 0.000 0.990 63 D CA 0.715 54.624 54.000 -0.152 0.000 0.839 63 D CB -0.273 40.377 40.800 -0.249 0.000 0.948 63 D HN 0.149 nan 8.370 nan 0.000 0.460 64 F N 1.087 120.932 119.950 -0.174 0.000 2.163 64 F HA -0.066 4.494 4.527 0.054 0.000 0.297 64 F C 2.581 178.253 175.800 -0.213 0.000 1.094 64 F CA 0.694 58.571 58.000 -0.205 0.000 1.290 64 F CB -0.183 38.687 39.000 -0.217 0.000 1.017 64 F HN -0.127 nan 8.300 nan 0.000 0.483 65 Q N 0.227 119.957 119.800 -0.117 0.000 2.119 65 Q HA -0.136 4.238 4.340 0.056 0.000 0.201 65 Q C 2.298 178.269 176.000 -0.049 0.000 0.972 65 Q CA 1.055 56.789 55.803 -0.114 0.000 0.847 65 Q CB -0.548 28.093 28.738 -0.162 0.000 0.903 65 Q HN 0.432 nan 8.270 nan 0.000 0.433 66 R N 0.415 120.884 120.500 -0.052 0.000 2.117 66 R HA -0.093 4.281 4.340 0.056 0.000 0.243 66 R C 2.103 178.378 176.300 -0.041 0.000 1.143 66 R CA 0.971 57.052 56.100 -0.032 0.000 0.968 66 R CB -0.267 30.018 30.300 -0.025 0.000 0.863 66 R HN 0.247 nan 8.270 nan 0.000 0.444 67 L N -0.577 120.605 121.223 -0.069 0.000 2.591 67 L HA 0.189 4.563 4.340 0.056 0.000 0.228 67 L C 1.003 177.811 176.870 -0.102 0.000 1.133 67 L CA 0.298 55.075 54.840 -0.105 0.000 0.880 67 L CB 0.173 42.135 42.059 -0.160 0.000 1.033 67 L HN 0.390 nan 8.230 nan 0.000 0.450 68 G N 0.822 109.603 108.800 -0.033 0.000 2.182 68 G HA2 -0.223 3.770 3.960 0.056 0.000 0.248 68 G HA3 -0.223 3.770 3.960 0.056 0.000 0.248 68 G C -0.133 174.810 174.900 0.072 0.000 1.042 68 G CA 0.046 45.161 45.100 0.025 0.000 0.775 68 G HN 0.133 nan 8.290 nan 0.000 0.501 69 V N 0.587 120.541 119.914 0.066 0.000 2.487 69 V HA 0.482 4.636 4.120 0.056 0.000 0.298 69 V C -0.068 176.085 176.094 0.098 0.000 1.028 69 V CA -1.144 61.240 62.300 0.140 0.000 0.860 69 V CB 1.855 33.788 31.823 0.185 0.000 0.991 69 V HN 0.280 nan 8.190 nan 0.000 0.427 70 D N 3.152 123.602 120.400 0.082 0.000 2.340 70 D HA 0.616 5.290 4.640 0.056 0.000 0.251 70 D C -0.606 175.600 176.300 -0.156 0.000 1.080 70 D CA -0.145 53.867 54.000 0.020 0.000 0.971 70 D CB 2.104 42.988 40.800 0.140 0.000 1.137 70 D HN 0.295 nan 8.370 nan 0.000 0.475 71 L N 1.640 122.770 121.223 -0.154 0.000 2.346 71 L HA 0.632 5.006 4.340 0.056 0.000 0.274 71 L C -0.296 176.368 176.870 -0.344 0.000 1.007 71 L CA -0.798 53.795 54.840 -0.413 0.000 0.818 71 L CB 2.329 43.920 42.059 -0.779 0.000 1.284 71 L HN 0.237 nan 8.230 nan 0.000 0.424 72 I N 0.816 121.077 120.570 -0.513 0.000 2.680 72 I HA 0.614 4.817 4.170 0.056 0.000 0.291 72 I C -0.346 175.271 176.117 -0.834 0.000 1.244 72 I CA -0.130 60.907 61.300 -0.439 0.000 1.042 72 I CB 1.939 39.766 38.000 -0.289 0.000 1.277 72 I HN 0.623 nan 8.210 nan 0.000 0.423 73 G N 6.337 114.719 108.800 -0.696 0.000 2.531 73 G HA2 0.734 4.728 3.960 0.056 0.000 0.313 73 G HA3 0.734 4.728 3.960 0.056 0.000 0.313 73 G C -1.702 173.026 174.900 -0.286 0.000 1.238 73 G CA -0.733 43.868 45.100 -0.832 0.000 0.994 73 G HN 0.688 nan 8.290 nan 0.000 0.493 74 L N -0.184 120.981 121.223 -0.096 0.000 2.588 74 L HA 0.654 5.028 4.340 0.056 0.000 0.263 74 L C -0.748 176.054 176.870 -0.113 0.000 0.935 74 L CA -0.514 54.311 54.840 -0.026 0.000 0.891 74 L CB 1.989 44.036 42.059 -0.019 0.000 1.318 74 L HN 0.750 nan 8.230 nan 0.000 0.409 75 S N 2.049 117.702 115.700 -0.078 0.000 2.607 75 S HA 0.512 5.015 4.470 0.056 0.000 0.273 75 S C 0.424 175.042 174.600 0.030 0.000 1.148 75 S CA -0.452 57.616 58.200 -0.220 0.000 0.833 75 S CB 2.026 65.099 63.200 -0.212 0.000 1.130 75 S HN 0.409 nan 8.310 nan 0.000 0.470 76 V N 1.732 121.654 119.914 0.014 0.000 2.871 76 V HA 0.053 4.206 4.120 0.056 0.000 0.256 76 V C 0.948 177.063 176.094 0.035 0.000 1.082 76 V CA 1.006 63.324 62.300 0.030 0.000 1.105 76 V CB -0.649 31.187 31.823 0.022 0.000 0.713 76 V HN 0.721 nan 8.190 nan 0.000 0.473 77 D N 1.065 121.513 120.400 0.081 0.000 2.363 77 D HA 0.157 4.830 4.640 0.056 0.000 0.240 77 D C 0.717 176.910 176.300 -0.178 0.000 1.236 77 D CA 0.493 54.509 54.000 0.026 0.000 0.927 77 D CB 1.011 41.874 40.800 0.106 0.000 1.150 77 D HN 0.427 nan 8.370 nan 0.000 0.458 78 S N -0.875 114.716 115.700 -0.182 0.000 2.608 78 S HA 0.055 4.559 4.470 0.056 0.000 0.261 78 S C 1.549 175.791 174.600 -0.597 0.000 1.314 78 S CA -0.434 57.605 58.200 -0.268 0.000 0.992 78 S CB 0.995 64.194 63.200 -0.002 0.000 0.935 78 S HN 0.343 nan 8.310 nan 0.000 0.564 79 V N -1.502 118.051 119.914 -0.602 0.000 2.759 79 V HA -0.011 4.142 4.120 0.056 0.000 0.256 79 V C 1.796 177.623 176.094 -0.445 0.000 1.080 79 V CA 1.182 63.142 62.300 -0.567 0.000 1.101 79 V CB -1.581 29.921 31.823 -0.534 0.000 0.698 79 V HN 0.758 nan 8.190 nan 0.000 0.477 80 F N 1.691 121.621 119.950 -0.033 0.000 2.146 80 F HA -0.014 4.548 4.527 0.058 0.000 0.298 80 F C 2.795 178.659 175.800 0.107 0.000 1.096 80 F CA 1.717 59.742 58.000 0.042 0.000 1.275 80 F CB -1.155 37.865 39.000 0.033 0.000 1.008 80 F HN 0.086 nan 8.300 nan 0.000 0.480 81 S N -1.206 114.632 115.700 0.230 0.000 2.383 81 S HA -0.173 4.331 4.470 0.056 0.000 0.227 81 S C 1.793 176.586 174.600 0.322 0.000 1.026 81 S CA 1.027 59.410 58.200 0.304 0.000 0.981 81 S CB -0.437 62.909 63.200 0.243 0.000 0.818 81 S HN 0.345 nan 8.310 nan 0.000 0.472 82 H N 1.615 120.764 119.070 0.131 0.000 2.290 82 H HA 0.027 4.617 4.556 0.056 0.000 0.298 82 H C 2.048 177.427 175.328 0.086 0.000 1.087 82 H CA 1.197 57.319 56.048 0.123 0.000 1.291 82 H CB -0.688 29.110 29.762 0.060 0.000 1.369 82 H HN 0.374 nan 8.280 nan 0.000 0.492 83 I N 0.185 120.885 120.570 0.216 0.000 2.315 83 I HA -0.196 4.008 4.170 0.056 0.000 0.248 83 I C 2.196 178.425 176.117 0.188 0.000 1.117 83 I CA 0.907 62.297 61.300 0.151 0.000 1.404 83 I CB -0.137 37.941 38.000 0.129 0.000 1.071 83 I HN 0.052 nan 8.210 nan 0.000 0.419 84 K N 0.113 120.678 120.400 0.276 0.000 2.097 84 K HA -0.199 4.154 4.320 0.056 0.000 0.205 84 K C 1.789 178.631 176.600 0.403 0.000 1.050 84 K CA 1.226 57.737 56.287 0.375 0.000 0.938 84 K CB -0.573 32.223 32.500 0.493 0.000 0.718 84 K HN 0.408 nan 8.250 nan 0.000 0.442 85 W N 2.628 123.843 121.300 -0.143 0.000 2.379 85 W HA -0.097 4.594 4.660 0.052 0.000 0.307 85 W C 1.749 178.123 176.519 -0.242 0.000 1.200 85 W CA 1.249 58.167 57.345 -0.712 0.000 1.297 85 W CB -0.277 28.534 29.460 -1.080 0.000 1.140 85 W HN -0.028 nan 8.180 nan 0.000 0.507 86 K N -0.009 120.307 120.400 -0.140 0.000 2.063 86 K HA -0.259 4.095 4.320 0.056 0.000 0.208 86 K C 2.062 178.637 176.600 -0.041 0.000 1.048 86 K CA 1.923 58.068 56.287 -0.237 0.000 0.928 86 K CB -0.514 31.885 32.500 -0.168 0.000 0.713 86 K HN 0.293 nan 8.250 nan 0.000 0.442 87 E N 0.086 120.339 120.200 0.090 0.000 2.077 87 E HA -0.238 4.146 4.350 0.056 0.000 0.193 87 E C 1.873 178.609 176.600 0.227 0.000 0.989 87 E CA 1.232 57.715 56.400 0.137 0.000 0.800 87 E CB -0.194 29.610 29.700 0.173 0.000 0.746 87 E HN 0.436 nan 8.360 nan 0.000 0.452 88 W N 1.181 122.563 121.300 0.137 0.000 2.338 88 W HA -0.174 4.520 4.660 0.056 0.000 0.304 88 W C 1.920 178.535 176.519 0.160 0.000 1.212 88 W CA 1.760 59.237 57.345 0.220 0.000 1.264 88 W CB -0.136 29.497 29.460 0.288 0.000 1.142 88 W HN 0.059 nan 8.180 nan 0.000 0.512 89 I N 0.377 121.227 120.570 0.466 0.000 2.226 89 I HA -0.305 3.899 4.170 0.056 0.000 0.245 89 I C 2.456 178.577 176.117 0.007 0.000 1.100 89 I CA 1.958 63.403 61.300 0.241 0.000 1.374 89 I CB -0.735 37.264 38.000 -0.003 0.000 1.057 89 I HN 0.111 nan 8.210 nan 0.000 0.413 90 E N 1.129 121.321 120.200 -0.014 0.000 2.106 90 E HA -0.268 4.115 4.350 0.056 0.000 0.192 90 E C 2.372 178.923 176.600 -0.082 0.000 0.984 90 E CA 1.081 57.452 56.400 -0.048 0.000 0.806 90 E CB 0.059 29.735 29.700 -0.041 0.000 0.750 90 E HN 0.314 nan 8.360 nan 0.000 0.458 91 R N -1.095 119.349 120.500 -0.093 0.000 2.093 91 R HA -0.092 4.282 4.340 0.056 0.000 0.224 91 R C 1.686 177.759 176.300 -0.379 0.000 1.101 91 R CA 1.540 57.522 56.100 -0.197 0.000 0.979 91 R CB -0.019 30.179 30.300 -0.169 0.000 0.877 91 R HN 0.248 nan 8.270 nan 0.000 0.441 92 H N -1.103 117.621 119.070 -0.576 0.000 2.547 92 H HA 0.204 4.793 4.556 0.056 0.000 0.272 92 H C 1.282 176.385 175.328 -0.376 0.000 0.971 92 H CA 1.009 56.668 56.048 -0.647 0.000 1.245 92 H CB 0.575 29.505 29.762 -1.386 0.000 1.440 92 H HN 0.162 nan 8.280 nan 0.000 0.540 93 I N -1.598 118.882 120.570 -0.150 0.000 4.187 93 I HA 0.205 4.409 4.170 0.056 0.000 0.326 93 I C 1.227 177.322 176.117 -0.038 0.000 1.302 93 I CA 0.566 61.844 61.300 -0.036 0.000 1.196 93 I CB 0.879 38.914 38.000 0.058 0.000 1.095 93 I HN 0.394 nan 8.210 nan 0.000 0.411 94 G N 2.095 110.855 108.800 -0.067 0.000 2.157 94 G HA2 -0.230 3.763 3.960 0.056 0.000 0.248 94 G HA3 -0.230 3.763 3.960 0.056 0.000 0.248 94 G C 0.137 175.017 174.900 -0.034 0.000 0.979 94 G CA 0.293 45.360 45.100 -0.055 0.000 0.650 94 G HN 0.294 nan 8.290 nan 0.000 0.529 95 V N 0.542 120.440 119.914 -0.027 0.000 2.487 95 V HA 0.802 4.955 4.120 0.056 0.000 0.298 95 V C 0.393 176.458 176.094 -0.049 0.000 1.028 95 V CA -0.681 61.607 62.300 -0.021 0.000 0.860 95 V CB 1.420 33.248 31.823 0.008 0.000 0.991 95 V HN 0.591 nan 8.190 nan 0.000 0.427 96 R N 5.706 126.168 120.500 -0.062 0.000 2.390 96 R HA 0.460 4.834 4.340 0.056 0.000 0.291 96 R C -0.800 175.405 176.300 -0.158 0.000 1.070 96 R CA -0.637 55.402 56.100 -0.101 0.000 1.014 96 R CB 0.915 31.163 30.300 -0.087 0.000 1.007 96 R HN 0.675 nan 8.270 nan 0.000 0.466 97 I N 8.066 128.490 120.570 -0.245 0.000 2.379 97 I HA 0.162 4.366 4.170 0.056 0.000 0.290 97 I C -1.365 174.450 176.117 -0.503 0.000 1.063 97 I CA -2.881 58.155 61.300 -0.441 0.000 1.351 97 I CB 1.269 38.944 38.000 -0.542 0.000 1.410 97 I HN 0.683 nan 8.210 nan 0.000 0.505 98 P HA 0.046 nan 4.420 nan 0.000 0.251 98 P C -0.123 177.003 177.300 -0.289 0.000 1.223 98 P CA 0.347 63.189 63.100 -0.429 0.000 0.796 98 P CB 0.040 31.405 31.700 -0.559 0.000 1.068 99 F N 0.140 119.984 119.950 -0.176 0.000 2.483 99 F HA 0.800 5.364 4.527 0.062 0.000 0.329 99 F C -2.580 173.032 175.800 -0.312 0.000 1.064 99 F CA -3.765 54.166 58.000 -0.115 0.000 0.986 99 F CB -0.459 38.506 39.000 -0.058 0.000 1.218 99 F HN -0.339 nan 8.300 nan 0.000 0.484 100 P HA 0.297 nan 4.420 nan 0.000 0.272 100 P C -0.784 176.382 177.300 -0.223 0.000 1.240 100 P CA -0.005 62.663 63.100 -0.720 0.000 0.791 100 P CB 1.497 32.799 31.700 -0.663 0.000 0.978 101 I N 1.127 121.585 120.570 -0.186 0.000 2.499 101 I HA 0.346 4.550 4.170 0.056 0.000 0.288 101 I C 0.506 176.630 176.117 0.012 0.000 1.048 101 I CA -1.084 60.164 61.300 -0.087 0.000 1.062 101 I CB 1.841 39.721 38.000 -0.200 0.000 1.238 101 I HN 0.152 nan 8.210 nan 0.000 0.426 102 I N 4.870 125.443 120.570 0.004 0.000 2.556 102 I HA 0.215 4.419 4.170 0.056 0.000 0.284 102 I C 0.709 176.973 176.117 0.246 0.000 1.114 102 I CA 0.135 61.473 61.300 0.063 0.000 1.418 102 I CB 0.984 38.989 38.000 0.009 0.000 1.394 102 I HN 0.651 nan 8.210 nan 0.000 0.552 103 A N 4.932 127.850 122.820 0.165 0.000 2.253 103 A HA 0.356 4.710 4.320 0.056 0.000 0.316 103 A C -0.442 177.148 177.584 0.010 0.000 1.327 103 A CA -0.353 51.720 52.037 0.059 0.000 0.917 103 A CB 0.300 19.169 19.000 -0.219 0.000 1.162 103 A HN 0.688 nan 8.150 nan 0.000 0.535 104 D N 3.642 124.060 120.400 0.030 0.000 2.634 104 D HA 0.376 5.050 4.640 0.056 0.000 0.318 104 D C -1.918 174.381 176.300 -0.003 0.000 1.226 104 D CA -1.751 52.256 54.000 0.011 0.000 0.899 104 D CB 0.950 41.766 40.800 0.027 0.000 1.025 104 D HN 0.184 nan 8.370 nan 0.000 0.501 105 P HA -0.147 nan 4.420 nan 0.000 0.216 105 P C -0.222 177.068 177.300 -0.016 0.000 1.150 105 P CA 1.193 64.281 63.100 -0.019 0.000 0.843 105 P CB 0.266 31.954 31.700 -0.019 0.000 0.787 106 Q N -1.656 118.137 119.800 -0.012 0.000 2.337 106 Q HA 0.458 4.832 4.340 0.056 0.000 0.266 106 Q C 1.133 177.129 176.000 -0.007 0.000 1.023 106 Q CA -0.496 55.300 55.803 -0.013 0.000 0.829 106 Q CB 1.280 30.012 28.738 -0.010 0.000 1.306 106 Q HN -0.035 nan 8.270 nan 0.000 0.449 107 G N 1.605 110.400 108.800 -0.008 0.000 2.736 107 G HA2 -0.211 3.783 3.960 0.056 0.000 0.206 107 G HA3 -0.211 3.783 3.960 0.056 0.000 0.206 107 G C 0.853 175.759 174.900 0.009 0.000 1.158 107 G CA 0.884 45.987 45.100 0.005 0.000 0.801 107 G HN 0.683 nan 8.290 nan 0.000 0.528 108 T N 0.875 115.431 114.554 0.003 0.000 2.531 108 T HA -0.285 4.098 4.350 0.056 0.000 0.261 108 T C 2.445 177.146 174.700 0.002 0.000 1.141 108 T CA 1.841 63.941 62.100 0.000 0.000 1.176 108 T CB -0.584 68.282 68.868 -0.003 0.000 0.863 108 T HN 0.134 nan 8.240 nan 0.000 0.424 109 V N 1.902 121.820 119.914 0.006 0.000 2.343 109 V HA -0.161 3.993 4.120 0.056 0.000 0.247 109 V C 2.935 179.040 176.094 0.019 0.000 1.051 109 V CA 1.674 63.979 62.300 0.007 0.000 1.036 109 V CB -1.455 30.379 31.823 0.018 0.000 0.654 109 V HN 0.630 nan 8.190 nan 0.000 0.451 110 A N 0.230 123.072 122.820 0.037 0.000 1.865 110 A HA -0.239 4.114 4.320 0.056 0.000 0.217 110 A C 2.408 180.034 177.584 0.070 0.000 1.191 110 A CA 2.017 54.095 52.037 0.069 0.000 0.623 110 A CB -0.516 18.524 19.000 0.067 0.000 0.826 110 A HN 0.511 nan 8.150 nan 0.000 0.444 111 R N -1.348 119.177 120.500 0.042 0.000 2.073 111 R HA -0.135 4.239 4.340 0.056 0.000 0.234 111 R C 2.425 178.738 176.300 0.021 0.000 1.134 111 R CA 1.502 57.622 56.100 0.033 0.000 0.952 111 R CB -0.331 29.978 30.300 0.015 0.000 0.850 111 R HN 0.409 nan 8.270 nan 0.000 0.433 112 R N 1.338 121.837 120.500 -0.001 0.000 2.139 112 R HA -0.095 4.279 4.340 0.056 0.000 0.243 112 R C 1.460 177.731 176.300 -0.049 0.000 1.145 112 R CA 1.477 57.556 56.100 -0.034 0.000 0.976 112 R CB -0.369 29.897 30.300 -0.056 0.000 0.866 112 R HN 0.234 nan 8.270 nan 0.000 0.449 113 L N -0.801 120.412 121.223 -0.017 0.000 2.653 113 L HA 0.313 4.687 4.340 0.056 0.000 0.231 113 L C 0.940 177.938 176.870 0.214 0.000 1.153 113 L CA 0.214 55.069 54.840 0.025 0.000 0.933 113 L CB 0.131 42.164 42.059 -0.042 0.000 1.175 113 L HN 0.471 nan 8.230 nan 0.000 0.473 114 G N 0.815 109.699 108.800 0.140 0.000 2.296 114 G HA2 -0.314 3.680 3.960 0.056 0.000 0.282 114 G HA3 -0.314 3.680 3.960 0.056 0.000 0.282 114 G C 0.747 175.797 174.900 0.250 0.000 1.014 114 G CA 0.453 45.641 45.100 0.147 0.000 0.812 114 G HN 0.425 nan 8.290 nan 0.000 0.508 115 L N -1.305 120.092 121.223 0.290 0.000 2.599 115 L HA 0.266 4.639 4.340 0.056 0.000 0.230 115 L C 1.156 178.190 176.870 0.273 0.000 1.141 115 L CA -0.093 54.961 54.840 0.356 0.000 0.877 115 L CB 0.154 42.413 42.059 0.333 0.000 1.009 115 L HN 0.212 nan 8.230 nan 0.000 0.447 116 L N 0.355 121.697 121.223 0.199 0.000 2.315 116 L HA 0.230 4.604 4.340 0.056 0.000 0.278 116 L C 0.374 177.342 176.870 0.163 0.000 1.088 116 L CA 0.253 55.183 54.840 0.151 0.000 0.899 116 L CB -0.368 41.741 42.059 0.084 0.000 1.277 116 L HN 0.074 nan 8.230 nan 0.000 0.431 117 H N 1.503 120.597 119.070 0.040 0.000 2.497 117 H HA 0.466 5.043 4.556 0.034 0.000 0.348 117 H C 0.001 175.339 175.328 0.016 0.000 1.335 117 H CA -0.157 55.896 56.048 0.009 0.000 1.395 117 H CB 1.635 31.404 29.762 0.010 0.000 1.658 117 H HN 0.456 nan 8.280 nan 0.000 0.613 118 A N 0.875 123.783 122.820 0.146 0.000 2.833 118 A HA 0.087 4.440 4.320 0.056 0.000 0.293 118 A C 1.178 178.812 177.584 0.083 0.000 1.338 118 A CA -0.076 52.010 52.037 0.080 0.000 0.959 118 A CB -0.240 18.777 19.000 0.028 0.000 1.094 118 A HN 0.761 nan 8.150 nan 0.000 0.569 119 E N -0.364 119.898 120.200 0.104 0.000 2.431 119 E HA 0.179 4.563 4.350 0.056 0.000 0.200 119 E C -0.766 175.881 176.600 0.079 0.000 0.995 119 E CA 0.306 56.755 56.400 0.081 0.000 0.915 119 E CB 0.395 30.144 29.700 0.081 0.000 0.930 119 E HN 0.366 nan 8.360 nan 0.000 0.496 120 S N -0.033 115.722 115.700 0.092 0.000 2.511 120 S HA 0.332 4.835 4.470 0.056 0.000 0.283 120 S C -0.825 173.829 174.600 0.091 0.000 1.078 120 S CA -0.558 57.702 58.200 0.100 0.000 0.994 120 S CB 1.326 64.609 63.200 0.138 0.000 1.171 120 S HN 0.335 nan 8.310 nan 0.000 0.444 121 A N 2.902 125.758 122.820 0.059 0.000 2.520 121 A HA 0.617 4.971 4.320 0.056 0.000 0.235 121 A C 0.982 178.572 177.584 0.011 0.000 1.065 121 A CA 1.136 53.191 52.037 0.030 0.000 0.764 121 A CB -0.590 18.418 19.000 0.014 0.000 1.002 121 A HN 2.281 nan 8.150 nan 0.000 0.502 122 T N -0.065 114.471 114.554 -0.031 0.000 0.541 122 T HA -0.118 4.266 4.350 0.056 0.000 0.774 122 T C -0.230 174.427 174.700 -0.073 0.000 0.992 122 T CA 0.887 62.902 62.100 -0.142 0.000 4.077 122 T CB -1.596 67.093 68.868 -0.299 0.000 2.303 122 T HN 2.694 nan 8.240 nan 0.000 0.398 123 H N -0.734 118.350 119.070 0.024 0.000 3.784 123 H HA -0.101 4.487 4.556 0.054 0.000 0.307 123 H C 0.643 175.998 175.328 0.044 0.000 0.816 123 H CA 0.797 56.860 56.048 0.025 0.000 0.907 123 H CB -1.594 28.183 29.762 0.025 0.000 1.406 123 H HN 1.087 nan 8.280 nan 0.000 0.331 124 T N 3.348 117.992 114.554 0.150 0.000 2.926 124 T HA 0.286 4.669 4.350 0.056 0.000 0.307 124 T C 1.375 176.160 174.700 0.140 0.000 1.059 124 T CA -0.388 61.791 62.100 0.133 0.000 1.122 124 T CB 0.866 69.797 68.868 0.105 0.000 0.972 124 T HN 0.333 nan 8.240 nan 0.000 0.545 125 V N 3.698 123.695 119.914 0.137 0.000 3.484 125 V HA 0.069 4.223 4.120 0.056 0.000 0.304 125 V C 1.324 177.511 176.094 0.155 0.000 1.116 125 V CA -0.112 62.246 62.300 0.096 0.000 1.187 125 V CB 0.087 31.886 31.823 -0.040 0.000 1.062 125 V HN 0.719 nan 8.190 nan 0.000 0.489 126 R N 1.570 122.162 120.500 0.154 0.000 3.710 126 R HA 0.274 4.647 4.340 0.056 0.000 0.201 126 R C 0.406 176.809 176.300 0.171 0.000 1.641 126 R CA 0.028 56.246 56.100 0.196 0.000 1.390 126 R CB -0.095 30.332 30.300 0.211 0.000 1.341 126 R HN 0.899 nan 8.270 nan 0.000 0.728 127 G N 0.377 109.273 108.800 0.159 0.000 2.400 127 G HA2 0.422 4.416 3.960 0.056 0.000 0.301 127 G HA3 0.422 4.416 3.960 0.056 0.000 0.301 127 G C -0.674 174.199 174.900 -0.045 0.000 1.154 127 G CA -0.284 44.782 45.100 -0.057 0.000 0.852 127 G HN 0.172 nan 8.290 nan 0.000 0.511 128 V N 1.546 121.283 119.914 -0.295 0.000 2.577 128 V HA 0.508 4.662 4.120 0.056 0.000 0.303 128 V C -1.196 174.747 176.094 -0.252 0.000 1.042 128 V CA -0.605 61.648 62.300 -0.079 0.000 0.872 128 V CB 1.448 33.249 31.823 -0.037 0.000 0.998 128 V HN 0.590 nan 8.190 nan 0.000 0.423 129 F N 4.759 124.695 119.950 -0.023 0.000 2.467 129 F HA 0.630 5.259 4.527 0.170 0.000 0.336 129 F C 0.118 175.857 175.800 -0.102 0.000 1.123 129 F CA -0.666 57.315 58.000 -0.031 0.000 0.964 129 F CB 1.638 40.681 39.000 0.071 0.000 1.136 129 F HN 0.214 nan 8.300 nan 0.000 0.447 130 I N 4.424 125.030 120.570 0.060 0.000 2.339 130 I HA 0.471 4.674 4.170 0.056 0.000 0.290 130 I C -0.927 175.109 176.117 -0.136 0.000 0.994 130 I CA -0.885 60.413 61.300 -0.004 0.000 1.191 130 I CB 1.443 39.505 38.000 0.103 0.000 1.343 130 I HN 0.198 nan 8.210 nan 0.000 0.458 131 V N 4.985 124.647 119.914 -0.420 0.000 2.487 131 V HA 0.237 4.391 4.120 0.056 0.000 0.298 131 V C -0.353 175.312 176.094 -0.715 0.000 1.028 131 V CA -0.851 61.063 62.300 -0.643 0.000 0.860 131 V CB 1.770 32.818 31.823 -1.293 0.000 0.991 131 V HN 0.787 nan 8.190 nan 0.000 0.427 132 D N 4.087 123.921 120.400 -0.944 0.000 2.433 132 D HA 0.357 5.031 4.640 0.056 0.000 0.255 132 D C 1.207 176.918 176.300 -0.981 0.000 1.226 132 D CA -0.073 52.855 54.000 -1.785 0.000 1.015 132 D CB 1.080 40.777 40.800 -1.837 0.000 1.091 132 D HN 0.543 nan 8.370 nan 0.000 0.527 133 A N -0.391 121.871 122.820 -0.929 0.000 2.259 133 A HA -0.127 4.227 4.320 0.056 0.000 0.212 133 A C 1.554 179.058 177.584 -0.134 0.000 1.178 133 A CA 0.736 52.629 52.037 -0.240 0.000 0.734 133 A CB -0.676 18.333 19.000 0.014 0.000 0.774 133 A HN 0.534 nan 8.150 nan 0.000 0.481 134 R N -1.469 118.906 120.500 -0.209 0.000 2.432 134 R HA 0.321 4.695 4.340 0.056 0.000 0.260 134 R C 1.073 177.334 176.300 -0.066 0.000 0.935 134 R CA 0.411 56.452 56.100 -0.099 0.000 1.080 134 R CB 0.127 30.370 30.300 -0.095 0.000 1.155 134 R HN 0.538 nan 8.270 nan 0.000 0.531 135 G N 1.144 109.889 108.800 -0.091 0.000 2.160 135 G HA2 -0.245 3.749 3.960 0.056 0.000 0.244 135 G HA3 -0.245 3.749 3.960 0.056 0.000 0.244 135 G C -0.028 174.862 174.900 -0.017 0.000 1.022 135 G CA 0.053 45.156 45.100 0.005 0.000 0.741 135 G HN 0.144 nan 8.290 nan 0.000 0.508 136 V N 1.244 121.079 119.914 -0.132 0.000 2.472 136 V HA 0.512 4.665 4.120 0.056 0.000 0.290 136 V C 1.080 177.102 176.094 -0.120 0.000 1.037 136 V CA -0.917 61.329 62.300 -0.090 0.000 0.908 136 V CB 1.790 33.550 31.823 -0.105 0.000 0.985 136 V HN 0.311 nan 8.190 nan 0.000 0.454 137 I N 5.698 126.265 120.570 -0.006 0.000 2.533 137 I HA 0.236 4.439 4.170 0.056 0.000 0.284 137 I C 1.129 177.247 176.117 0.001 0.000 1.109 137 I CA -0.048 61.276 61.300 0.040 0.000 1.412 137 I CB 0.559 38.661 38.000 0.170 0.000 1.396 137 I HN 0.630 nan 8.210 nan 0.000 0.543 138 R N 3.409 123.901 120.500 -0.014 0.000 2.316 138 R HA 0.326 4.699 4.340 0.056 0.000 0.201 138 R C 0.059 176.384 176.300 0.041 0.000 0.888 138 R CA 0.343 56.449 56.100 0.010 0.000 1.041 138 R CB 0.696 31.006 30.300 0.017 0.000 1.115 138 R HN 0.587 nan 8.270 nan 0.000 0.559 142 Y N 1.813 122.161 120.300 0.081 0.000 2.526 142 Y HA 0.483 4.999 4.550 -0.057 0.000 0.328 142 Y C -0.424 175.509 175.900 0.056 0.000 0.995 142 Y CA -0.472 57.651 58.100 0.039 0.000 1.304 142 Y CB 1.080 39.507 38.460 -0.055 0.000 1.096 142 Y HN 0.302 nan 8.280 nan 0.000 0.499 143 Y N 4.587 124.925 120.300 0.064 0.000 2.316 143 Y HA 0.380 4.955 4.550 0.042 0.000 0.324 143 Y C -1.650 174.278 175.900 0.046 0.000 1.267 143 Y CA -1.977 56.153 58.100 0.048 0.000 1.311 143 Y CB 0.921 39.404 38.460 0.038 0.000 1.267 143 Y HN 0.351 nan 8.280 nan 0.000 0.516 147 L N 2.025 123.318 121.223 0.116 0.000 2.376 147 L HA 0.767 5.140 4.340 0.056 0.000 0.275 147 L C -0.045 176.933 176.870 0.180 0.000 0.987 147 L CA 0.155 55.081 54.840 0.144 0.000 0.828 147 L CB 1.377 43.529 42.059 0.155 0.000 1.249 147 L HN 0.184 nan 8.230 nan 0.000 0.409 148 G N 4.708 113.578 108.800 0.117 0.000 2.467 148 G HA2 0.395 4.389 3.960 0.056 0.000 0.257 148 G HA3 0.395 4.389 3.960 0.056 0.000 0.257 148 G C 0.068 174.944 174.900 -0.039 0.000 1.227 148 G CA -0.525 44.606 45.100 0.051 0.000 0.835 148 G HN 0.738 nan 8.290 nan 0.000 0.556 149 R N -0.211 120.128 120.500 -0.268 0.000 2.801 149 R HA 0.240 4.613 4.340 0.056 0.000 0.273 149 R C -0.025 176.070 176.300 -0.342 0.000 1.080 149 R CA -0.436 55.297 56.100 -0.612 0.000 1.197 149 R CB 0.653 30.527 30.300 -0.710 0.000 1.109 149 R HN 0.332 nan 8.270 nan 0.000 0.535 150 L N 2.739 123.771 121.223 -0.318 0.000 2.335 150 L HA 0.133 4.507 4.340 0.056 0.000 0.268 150 L C 0.776 177.477 176.870 -0.282 0.000 1.037 150 L CA -0.338 54.384 54.840 -0.196 0.000 0.895 150 L CB 1.256 43.277 42.059 -0.063 0.000 1.266 150 L HN 0.578 nan 8.230 nan 0.000 0.439 151 V N 2.592 122.260 119.914 -0.409 0.000 2.453 151 V HA -0.268 3.885 4.120 0.056 0.000 0.252 151 V C 1.830 177.718 176.094 -0.342 0.000 1.068 151 V CA 1.805 63.785 62.300 -0.533 0.000 1.070 151 V CB -0.421 30.925 31.823 -0.795 0.000 0.664 151 V HN 0.729 nan 8.190 nan 0.000 0.461 152 D N -0.275 119.965 120.400 -0.266 0.000 2.218 152 D HA -0.177 4.497 4.640 0.056 0.000 0.204 152 D C 2.189 178.382 176.300 -0.177 0.000 0.976 152 D CA 1.368 55.224 54.000 -0.240 0.000 0.853 152 D CB 0.022 40.753 40.800 -0.115 0.000 0.939 152 D HN 0.551 nan 8.370 nan 0.000 0.481 153 E N 1.141 121.270 120.200 -0.117 0.000 2.107 153 E HA -0.080 4.303 4.350 0.056 0.000 0.191 153 E C 2.104 178.671 176.600 -0.054 0.000 0.982 153 E CA 0.555 56.928 56.400 -0.045 0.000 0.809 153 E CB -0.337 29.360 29.700 -0.005 0.000 0.756 153 E HN 0.287 nan 8.360 nan 0.000 0.459 154 I N 0.208 120.722 120.570 -0.092 0.000 2.361 154 I HA -0.227 3.976 4.170 0.056 0.000 0.251 154 I C 2.233 178.317 176.117 -0.055 0.000 1.133 154 I CA 0.724 62.011 61.300 -0.022 0.000 1.413 154 I CB -0.227 37.791 38.000 0.031 0.000 1.073 154 I HN 0.159 nan 8.210 nan 0.000 0.424 155 L N 0.231 121.279 121.223 -0.292 0.000 2.072 155 L HA -0.158 4.216 4.340 0.056 0.000 0.205 155 L C 2.820 179.497 176.870 -0.321 0.000 1.079 155 L CA 1.118 55.570 54.840 -0.646 0.000 0.752 155 L CB -0.441 40.783 42.059 -1.391 0.000 0.906 155 L HN 0.176 nan 8.230 nan 0.000 0.436 156 R N 0.532 120.980 120.500 -0.087 0.000 2.081 156 R HA -0.179 4.195 4.340 0.056 0.000 0.235 156 R C 2.294 178.661 176.300 0.111 0.000 1.131 156 R CA 1.583 57.794 56.100 0.186 0.000 0.960 156 R CB -0.274 30.138 30.300 0.188 0.000 0.856 156 R HN 0.291 nan 8.270 nan 0.000 0.436 157 I N 0.234 120.834 120.570 0.049 0.000 2.127 157 I HA -0.297 3.906 4.170 0.056 0.000 0.241 157 I C 2.289 178.417 176.117 0.018 0.000 1.075 157 I CA 1.289 62.618 61.300 0.049 0.000 1.334 157 I CB -0.263 37.769 38.000 0.055 0.000 1.040 157 I HN 0.036 nan 8.210 nan 0.000 0.405 158 V N 0.892 120.795 119.914 -0.018 0.000 2.343 158 V HA -0.277 3.876 4.120 0.056 0.000 0.247 158 V C 2.482 178.446 176.094 -0.218 0.000 1.051 158 V CA 2.015 64.236 62.300 -0.132 0.000 1.036 158 V CB -0.754 30.995 31.823 -0.124 0.000 0.654 158 V HN 0.378 nan 8.190 nan 0.000 0.451 159 K N 1.620 121.970 120.400 -0.084 0.000 1.991 159 K HA -0.140 4.214 4.320 0.056 0.000 0.212 159 K C 2.108 178.677 176.600 -0.051 0.000 1.049 159 K CA 2.073 58.349 56.287 -0.019 0.000 0.932 159 K CB -0.930 31.702 32.500 0.219 0.000 0.717 159 K HN 0.330 nan 8.250 nan 0.000 0.441 160 A N 0.363 123.181 122.820 -0.004 0.000 1.940 160 A HA -0.128 4.226 4.320 0.056 0.000 0.219 160 A C 2.155 179.634 177.584 -0.176 0.000 1.176 160 A CA 1.700 53.640 52.037 -0.160 0.000 0.631 160 A CB -0.719 18.230 19.000 -0.085 0.000 0.814 160 A HN 0.342 nan 8.150 nan 0.000 0.446 161 L N -0.520 120.648 121.223 -0.092 0.000 2.093 161 L HA -0.082 4.292 4.340 0.056 0.000 0.208 161 L C 2.323 179.177 176.870 -0.026 0.000 1.085 161 L CA 1.955 56.789 54.840 -0.011 0.000 0.755 161 L CB -0.425 41.709 42.059 0.125 0.000 0.904 161 L HN 0.334 nan 8.230 nan 0.000 0.435 162 K N -1.187 119.086 120.400 -0.212 0.000 2.155 162 K HA -0.079 4.274 4.320 0.056 0.000 0.203 162 K C 2.079 178.627 176.600 -0.088 0.000 1.052 162 K CA 0.734 56.905 56.287 -0.194 0.000 0.948 162 K CB -0.088 32.164 32.500 -0.415 0.000 0.728 162 K HN 0.240 nan 8.250 nan 0.000 0.448 163 L N 0.159 121.305 121.223 -0.127 0.000 1.994 163 L HA -0.151 4.222 4.340 0.056 0.000 0.208 163 L C 2.411 179.211 176.870 -0.117 0.000 1.071 163 L CA 1.611 56.375 54.840 -0.127 0.000 0.745 163 L CB -0.817 41.111 42.059 -0.219 0.000 0.892 163 L HN 0.359 nan 8.230 nan 0.000 0.431 164 G N -0.513 108.203 108.800 -0.140 0.000 2.459 164 G HA2 -0.320 3.674 3.960 0.056 0.000 0.217 164 G HA3 -0.320 3.674 3.960 0.056 0.000 0.217 164 G C 1.059 175.945 174.900 -0.023 0.000 1.183 164 G CA 1.080 46.120 45.100 -0.100 0.000 0.776 164 G HN 0.330 nan 8.290 nan 0.000 0.552 165 D N 0.662 121.078 120.400 0.026 0.000 2.106 165 D HA -0.150 4.524 4.640 0.056 0.000 0.191 165 D C 3.036 179.367 176.300 0.053 0.000 0.997 165 D CA 1.901 55.944 54.000 0.071 0.000 0.834 165 D CB -0.481 40.416 40.800 0.162 0.000 0.956 165 D HN 0.455 nan 8.370 nan 0.000 0.448 166 S N -0.214 115.510 115.700 0.040 0.000 2.387 166 S HA -0.053 4.451 4.470 0.056 0.000 0.226 166 S C 1.949 176.562 174.600 0.022 0.000 1.026 166 S CA 0.559 58.779 58.200 0.034 0.000 0.972 166 S CB -0.445 62.769 63.200 0.025 0.000 0.814 166 S HN 0.243 nan 8.310 nan 0.000 0.477 167 L N 0.538 121.764 121.223 0.006 0.000 2.592 167 L HA 0.324 4.698 4.340 0.056 0.000 0.227 167 L C 0.183 177.063 176.870 0.016 0.000 1.127 167 L CA -0.165 54.680 54.840 0.008 0.000 0.884 167 L CB -0.454 41.599 42.059 -0.010 0.000 1.065 167 L HN 0.191 nan 8.230 nan 0.000 0.457 168 K N 1.488 121.899 120.400 0.017 0.000 3.257 168 K HA -0.164 4.190 4.320 0.056 0.000 0.270 168 K C -0.378 176.236 176.600 0.023 0.000 0.984 168 K CA 0.497 56.800 56.287 0.026 0.000 0.739 168 K CB -0.945 31.579 32.500 0.039 0.000 1.351 168 K HN 0.256 nan 8.250 nan 0.000 0.463 169 R N -0.619 119.877 120.500 -0.007 0.000 2.867 169 R HA 0.690 5.064 4.340 0.056 0.000 0.268 169 R C -0.408 175.861 176.300 -0.053 0.000 1.014 169 R CA -0.493 55.597 56.100 -0.017 0.000 0.946 169 R CB 1.857 32.134 30.300 -0.039 0.000 1.208 169 R HN 0.226 nan 8.270 nan 0.000 0.477 170 A N 0.898 123.685 122.820 -0.054 0.000 2.294 170 A HA 0.656 5.009 4.320 0.056 0.000 0.330 170 A C -0.541 176.955 177.584 -0.148 0.000 1.133 170 A CA -0.581 51.408 52.037 -0.080 0.000 0.836 170 A CB 1.132 20.098 19.000 -0.056 0.000 1.190 170 A HN 0.304 nan 8.150 nan 0.000 0.492 171 V N 3.176 122.981 119.914 -0.181 0.000 2.398 171 V HA 0.417 4.571 4.120 0.056 0.000 0.286 171 V C -1.857 174.163 176.094 -0.123 0.000 1.026 171 V CA -1.169 60.965 62.300 -0.277 0.000 0.868 171 V CB 1.109 32.715 31.823 -0.362 0.000 0.982 171 V HN 0.934 nan 8.190 nan 0.000 0.443 172 P HA 0.309 nan 4.420 nan 0.000 0.274 172 P C -0.261 177.082 177.300 0.072 0.000 1.256 172 P CA -0.275 62.829 63.100 0.007 0.000 0.795 172 P CB 0.853 32.568 31.700 0.026 0.000 1.038 173 A N 1.191 124.039 122.820 0.046 0.000 2.561 173 A HA 0.041 4.395 4.320 0.056 0.000 0.234 173 A C 0.774 178.408 177.584 0.083 0.000 1.055 173 A CA 0.532 52.603 52.037 0.057 0.000 0.756 173 A CB -0.924 18.097 19.000 0.035 0.000 0.986 173 A HN 0.740 nan 8.150 nan 0.000 0.505 174 D N -0.877 119.575 120.400 0.086 0.000 3.012 174 D HA -0.186 4.488 4.640 0.056 0.000 0.222 174 D C -0.204 176.155 176.300 0.099 0.000 1.167 174 D CA 1.573 55.616 54.000 0.072 0.000 0.854 174 D CB -1.757 39.058 40.800 0.024 0.000 1.107 174 D HN 0.775 nan 8.370 nan 0.000 0.421 175 W N 2.651 123.933 121.300 -0.031 0.000 2.209 175 W HA 0.165 4.859 4.660 0.056 0.000 0.344 175 W C -1.435 175.064 176.519 -0.033 0.000 1.285 175 W CA -0.791 56.532 57.345 -0.037 0.000 1.267 175 W CB 0.507 29.947 29.460 -0.032 0.000 1.167 175 W HN -0.118 nan 8.180 nan 0.000 0.574 176 P HA 0.042 nan 4.420 nan 0.000 0.253 176 P C -0.533 176.386 177.300 -0.636 0.000 1.459 176 P CA 0.488 62.684 63.100 -1.507 0.000 0.908 176 P CB 0.202 30.734 31.700 -1.946 0.000 1.470 177 N N 0.836 119.345 118.700 -0.318 0.000 2.535 177 N HA 0.064 4.838 4.740 0.056 0.000 0.294 177 N C 0.005 175.452 175.510 -0.104 0.000 1.408 177 N CA -0.279 52.656 53.050 -0.192 0.000 0.927 177 N CB -0.308 38.089 38.487 -0.151 0.000 1.276 177 N HN 0.188 nan 8.380 nan 0.000 0.505 178 N N 0.873 119.530 118.700 -0.073 0.000 2.492 178 N HA -0.028 4.745 4.740 0.056 0.000 0.262 178 N C 1.038 176.508 175.510 -0.066 0.000 1.202 178 N CA 0.223 53.253 53.050 -0.034 0.000 0.926 178 N CB 0.902 39.390 38.487 0.002 0.000 1.078 178 N HN 0.112 nan 8.380 nan 0.000 0.454 179 E N 2.093 122.262 120.200 -0.051 0.000 2.204 179 E HA -0.145 4.239 4.350 0.056 0.000 0.195 179 E C 0.976 177.527 176.600 -0.081 0.000 0.990 179 E CA 1.009 57.375 56.400 -0.057 0.000 0.821 179 E CB 0.077 29.755 29.700 -0.037 0.000 0.750 179 E HN 0.668 nan 8.360 nan 0.000 0.477 180 I N 0.236 120.745 120.570 -0.101 0.000 2.368 180 I HA -0.073 4.131 4.170 0.056 0.000 0.238 180 I C 2.071 178.015 176.117 -0.287 0.000 1.076 180 I CA 0.702 61.906 61.300 -0.161 0.000 1.397 180 I CB 0.058 37.975 38.000 -0.138 0.000 1.141 180 I HN 0.078 nan 8.210 nan 0.000 0.430 181 I N -1.554 118.780 120.570 -0.392 0.000 3.974 181 I HA 0.525 4.728 4.170 0.056 0.000 0.334 181 I C 1.258 177.159 176.117 -0.359 0.000 1.437 181 I CA 0.021 60.894 61.300 -0.710 0.000 1.113 181 I CB -0.159 37.029 38.000 -1.353 0.000 1.063 181 I HN 0.304 nan 8.210 nan 0.000 0.400 182 G N 3.834 112.525 108.800 -0.182 0.000 2.672 182 G HA2 -0.419 3.574 3.960 0.056 0.000 0.332 182 G HA3 -0.419 3.574 3.960 0.056 0.000 0.332 182 G C 0.750 175.603 174.900 -0.079 0.000 1.213 182 G CA 1.061 46.094 45.100 -0.112 0.000 0.980 182 G HN 0.768 nan 8.290 nan 0.000 0.548 183 E N 1.584 121.758 120.200 -0.043 0.000 2.479 183 E HA 0.411 4.795 4.350 0.056 0.000 0.193 183 E C 1.329 178.183 176.600 0.423 0.000 1.049 183 E CA 0.218 56.636 56.400 0.031 0.000 0.870 183 E CB 0.008 29.668 29.700 -0.067 0.000 0.944 183 E HN 0.826 nan 8.360 nan 0.000 0.492 184 G N 1.567 110.534 108.800 0.277 0.000 2.491 184 G HA2 0.297 4.291 3.960 0.056 0.000 0.238 184 G HA3 0.297 4.291 3.960 0.056 0.000 0.238 184 G C -0.393 174.684 174.900 0.295 0.000 1.277 184 G CA -0.396 44.923 45.100 0.366 0.000 0.851 184 G HN 0.110 nan 8.290 nan 0.000 0.573 185 L N 1.223 122.586 121.223 0.233 0.000 2.325 185 L HA 0.436 4.809 4.340 0.056 0.000 0.278 185 L C 0.149 177.095 176.870 0.128 0.000 1.023 185 L CA -0.803 54.069 54.840 0.054 0.000 0.811 185 L CB 1.880 43.913 42.059 -0.044 0.000 1.249 185 L HN 0.351 nan 8.230 nan 0.000 0.431 186 I N 2.194 122.796 120.570 0.053 0.000 2.472 186 I HA 0.144 4.348 4.170 0.056 0.000 0.290 186 I C -0.033 176.137 176.117 0.089 0.000 1.016 186 I CA -0.474 60.883 61.300 0.095 0.000 1.348 186 I CB 1.678 39.653 38.000 -0.042 0.000 1.417 186 I HN 0.197 nan 8.210 nan 0.000 0.521 187 V N 7.892 127.900 119.914 0.156 0.000 2.488 187 V HA 0.168 4.322 4.120 0.056 0.000 0.277 187 V C -2.044 174.123 176.094 0.121 0.000 1.046 187 V CA -1.572 60.829 62.300 0.167 0.000 0.986 187 V CB 0.604 32.602 31.823 0.292 0.000 0.989 187 V HN 0.605 nan 8.190 nan 0.000 0.475 188 P HA 0.114 nan 4.420 nan 0.000 0.262 188 P C -2.431 174.942 177.300 0.121 0.000 1.182 188 P CA -0.638 62.511 63.100 0.082 0.000 0.761 188 P CB -0.265 31.476 31.700 0.068 0.000 0.795 189 P HA 0.156 nan 4.420 nan 0.000 0.269 189 P C -2.447 174.990 177.300 0.228 0.000 1.209 189 P CA -1.227 62.003 63.100 0.217 0.000 0.776 189 P CB -0.852 30.990 31.700 0.236 0.000 0.876 190 P HA 0.080 nan 4.420 nan 0.000 0.269 190 P C 0.604 178.033 177.300 0.215 0.000 1.209 190 P CA 0.111 63.350 63.100 0.232 0.000 0.776 190 P CB 0.091 31.944 31.700 0.256 0.000 0.876 191 T N -3.041 111.585 114.554 0.119 0.000 3.085 191 T HA 0.231 4.614 4.350 0.056 0.000 0.264 191 T C 0.319 175.043 174.700 0.040 0.000 1.019 191 T CA -0.120 62.035 62.100 0.093 0.000 0.910 191 T CB -0.595 68.314 68.868 0.069 0.000 1.059 191 T HN 0.532 nan 8.240 nan 0.000 0.542 192 T N -2.183 112.375 114.554 0.008 0.000 2.903 192 T HA 0.508 4.892 4.350 0.056 0.000 0.299 192 T C 0.587 175.223 174.700 -0.106 0.000 1.093 192 T CA -0.764 61.312 62.100 -0.039 0.000 1.002 192 T CB 2.494 71.346 68.868 -0.027 0.000 1.127 192 T HN -0.035 nan 8.240 nan 0.000 0.488 193 E N 0.538 120.656 120.200 -0.136 0.000 2.070 193 E HA -0.231 4.153 4.350 0.056 0.000 0.197 193 E C 1.224 177.723 176.600 -0.169 0.000 1.004 193 E CA 1.841 58.120 56.400 -0.203 0.000 0.805 193 E CB 0.003 29.615 29.700 -0.147 0.000 0.744 193 E HN 0.659 nan 8.360 nan 0.000 0.451 194 D N 0.043 120.382 120.400 -0.101 0.000 2.117 194 D HA -0.162 4.512 4.640 0.056 0.000 0.197 194 D C 2.002 178.265 176.300 -0.062 0.000 0.987 194 D CA 1.049 55.004 54.000 -0.074 0.000 0.829 194 D CB -0.145 40.626 40.800 -0.049 0.000 0.961 194 D HN 0.288 nan 8.370 nan 0.000 0.460 195 Q N 0.344 120.117 119.800 -0.047 0.000 2.119 195 Q HA -0.059 4.314 4.340 0.056 0.000 0.201 195 Q C 2.243 178.239 176.000 -0.007 0.000 0.972 195 Q CA 1.281 57.076 55.803 -0.014 0.000 0.847 195 Q CB -0.080 28.669 28.738 0.018 0.000 0.903 195 Q HN 0.199 nan 8.270 nan 0.000 0.433 196 A N 1.330 124.113 122.820 -0.062 0.000 1.883 196 A HA -0.220 4.134 4.320 0.056 0.000 0.217 196 A C 2.010 179.552 177.584 -0.070 0.000 1.186 196 A CA 1.429 53.416 52.037 -0.083 0.000 0.624 196 A CB -0.452 18.230 19.000 -0.531 0.000 0.822 196 A HN 0.200 nan 8.150 nan 0.000 0.444 197 R N -0.779 119.646 120.500 -0.124 0.000 2.096 197 R HA -0.104 4.270 4.340 0.056 0.000 0.235 197 R C 2.354 178.639 176.300 -0.026 0.000 1.127 197 R CA 1.189 57.245 56.100 -0.074 0.000 0.968 197 R CB -0.397 29.856 30.300 -0.078 0.000 0.861 197 R HN 0.528 nan 8.270 nan 0.000 0.440 198 A N 0.973 123.777 122.820 -0.027 0.000 2.066 198 A HA -0.093 4.261 4.320 0.056 0.000 0.218 198 A C 1.399 178.973 177.584 -0.018 0.000 1.157 198 A CA 0.329 52.352 52.037 -0.023 0.000 0.670 198 A CB -0.233 18.749 19.000 -0.029 0.000 0.804 198 A HN 0.168 nan 8.150 nan 0.000 0.453 202 S N 2.239 117.957 115.700 0.031 0.000 2.659 202 S HA 0.644 5.148 4.470 0.056 0.000 0.312 202 S C 0.924 175.545 174.600 0.035 0.000 1.114 202 S CA 0.552 58.760 58.200 0.014 0.000 1.063 202 S CB 1.161 64.361 63.200 -0.001 0.000 0.996 202 S HN 1.037 nan 8.310 nan 0.000 0.478 203 G N 4.497 113.297 108.800 0.000 0.000 3.718 203 G HA2 -0.359 3.635 3.960 0.056 0.000 0.224 203 G HA3 -0.359 3.635 3.960 0.056 0.000 0.224 203 G C 0.971 175.844 174.900 -0.045 0.000 1.328 203 G CA 1.151 46.243 45.100 -0.014 0.000 0.974 203 G HN 0.640 nan 8.290 nan 0.000 0.579 204 Q N -0.935 118.866 119.800 0.001 0.000 2.226 204 Q HA 0.158 4.532 4.340 0.056 0.000 0.199 204 Q C 0.432 176.217 176.000 -0.358 0.000 0.945 204 Q CA 0.515 56.249 55.803 -0.116 0.000 0.861 204 Q CB 0.448 29.199 28.738 0.022 0.000 0.953 204 Q HN 0.593 nan 8.270 nan 0.000 0.490 205 Y N 2.331 122.508 120.300 -0.204 0.000 2.613 205 Y HA 0.112 4.695 4.550 0.055 0.000 0.354 205 Y C 0.272 175.969 175.900 -0.338 0.000 1.063 205 Y CA -0.221 57.725 58.100 -0.257 0.000 1.384 205 Y CB 0.177 38.555 38.460 -0.136 0.000 1.199 205 Y HN -0.186 nan 8.280 nan 0.000 0.517 206 R N 2.167 122.293 120.500 -0.624 0.000 2.438 206 R HA 0.379 4.752 4.340 0.056 0.000 0.287 206 R C -0.914 175.133 176.300 -0.422 0.000 1.077 206 R CA -0.156 55.547 56.100 -0.661 0.000 1.034 206 R CB 0.711 30.205 30.300 -1.344 0.000 0.993 206 R HN 0.569 nan 8.270 nan 0.000 0.459 207 c N 3.412 121.929 118.600 -0.139 0.000 2.535 207 c HA 0.348 4.952 4.570 0.056 0.000 0.319 207 c C 1.661 175.698 174.090 -0.088 0.000 1.171 207 c CA -0.654 55.660 56.329 -0.025 0.000 1.394 207 c CB 1.412 43.925 42.510 0.004 0.000 1.990 207 c HN 0.851 nan 8.230 nan 0.000 0.466 208 L N 1.167 122.262 121.223 -0.214 0.000 2.463 208 L HA 0.264 4.638 4.340 0.056 0.000 0.219 208 L C 0.402 177.063 176.870 -0.348 0.000 1.088 208 L CA 1.204 55.834 54.840 -0.351 0.000 0.849 208 L CB 0.064 41.703 42.059 -0.700 0.000 1.012 208 L HN 0.687 nan 8.230 nan 0.000 0.468 209 D N -2.531 117.620 120.400 -0.416 0.000 2.725 209 D HA 0.025 4.698 4.640 0.056 0.000 0.292 209 D C -0.052 176.021 176.300 -0.378 0.000 1.288 209 D CA -0.543 53.170 54.000 -0.478 0.000 0.784 209 D CB 0.499 40.735 40.800 -0.940 0.000 1.308 209 D HN 0.011 nan 8.370 nan 0.000 0.429 210 W N 1.055 122.331 121.300 -0.040 0.000 2.421 210 W HA -0.021 4.673 4.660 0.055 0.000 0.270 210 W C 1.111 177.709 176.519 0.132 0.000 1.233 210 W CA 0.432 57.816 57.345 0.065 0.000 1.226 210 W CB -0.794 28.741 29.460 0.124 0.000 1.121 210 W HN 0.504 nan 8.180 nan 0.000 0.579 211 W N -1.508 119.500 121.300 -0.487 0.000 3.278 211 W HA 0.307 5.000 4.660 0.055 0.000 0.308 211 W C -0.678 175.816 176.519 -0.041 0.000 1.253 211 W CA -0.702 56.462 57.345 -0.302 0.000 1.759 211 W CB -1.270 27.740 29.460 -0.750 0.000 1.093 211 W HN -0.211 nan 8.180 nan 0.000 0.648 212 F N 2.694 122.277 119.950 -0.611 0.000 2.686 212 F HA 0.493 5.056 4.527 0.059 0.000 0.365 212 F C -0.956 174.793 175.800 -0.084 0.000 1.196 212 F CA -1.628 56.116 58.000 -0.426 0.000 1.198 212 F CB -0.165 38.282 39.000 -0.922 0.000 1.454 212 F HN -0.264 nan 8.300 nan 0.000 0.539 213 c N 4.209 123.050 118.600 0.402 0.000 2.529 213 c HA 0.800 5.403 4.570 0.056 0.000 0.329 213 c C -0.895 173.484 174.090 0.482 0.000 1.194 213 c CA -0.566 55.997 56.329 0.391 0.000 1.779 213 c CB 1.517 44.215 42.510 0.314 0.000 2.322 213 c HN 0.814 nan 8.230 nan 0.000 0.500 214 W N 1.428 122.788 121.300 0.100 0.000 3.146 214 W HA 0.617 5.311 4.660 0.056 0.000 0.319 214 W C -1.676 174.710 176.519 -0.222 0.000 1.258 214 W CA -0.819 56.516 57.345 -0.015 0.000 1.189 214 W CB 0.536 30.046 29.460 0.082 0.000 1.412 214 W HN 0.726 nan 8.180 nan 0.000 0.567 215 D N -0.363 119.965 120.400 -0.121 0.000 2.837 215 D HA 0.569 5.243 4.640 0.056 0.000 0.294 215 D C -0.457 175.885 176.300 0.070 0.000 1.158 215 D CA -0.527 53.300 54.000 -0.288 0.000 1.073 215 D CB 1.204 41.697 40.800 -0.510 0.000 1.419 215 D HN 0.283 nan 8.370 nan 0.000 0.584 216 T N -2.775 111.792 114.554 0.021 0.000 3.504 216 T HA 0.398 4.782 4.350 0.056 0.000 0.286 216 T C -1.959 172.780 174.700 0.065 0.000 1.530 216 T CA -0.897 61.274 62.100 0.119 0.000 1.652 216 T CB 0.829 69.775 68.868 0.130 0.000 0.895 216 T HN 0.287 nan 8.240 nan 0.000 0.674 217 P HA 0.302 nan 4.420 nan 0.000 0.245 217 P C 0.622 177.956 177.300 0.056 0.000 1.206 217 P CA -0.093 63.029 63.100 0.037 0.000 0.781 217 P CB 0.061 31.772 31.700 0.019 0.000 0.994 218 A N 1.163 124.043 122.820 0.100 0.000 2.407 218 A HA 0.416 4.770 4.320 0.056 0.000 0.248 218 A C 0.757 178.395 177.584 0.090 0.000 1.082 218 A CA -0.143 51.967 52.037 0.122 0.000 0.785 218 A CB -0.001 19.157 19.000 0.264 0.000 1.020 218 A HN 0.326 nan 8.150 nan 0.000 0.489 219 S N 1.263 117.003 115.700 0.067 0.000 2.592 219 S HA 0.209 4.713 4.470 0.056 0.000 0.271 219 S C 1.131 175.748 174.600 0.028 0.000 1.326 219 S CA 0.124 58.346 58.200 0.037 0.000 1.024 219 S CB 0.822 64.035 63.200 0.022 0.000 0.921 219 S HN 0.857 nan 8.310 nan 0.000 0.527 220 R N 1.157 121.660 120.500 0.006 0.000 2.105 220 R HA -0.160 4.214 4.340 0.056 0.000 0.239 220 R C 1.073 177.351 176.300 -0.036 0.000 1.135 220 R CA 2.132 58.221 56.100 -0.018 0.000 0.967 220 R CB -0.564 29.722 30.300 -0.023 0.000 0.861 220 R HN 0.805 nan 8.270 nan 0.000 0.442 221 D N 0.742 121.126 120.400 -0.027 0.000 2.084 221 D HA -0.175 4.499 4.640 0.056 0.000 0.194 221 D C 1.401 177.671 176.300 -0.050 0.000 0.990 221 D CA 1.421 55.395 54.000 -0.042 0.000 0.826 221 D CB -0.409 40.373 40.800 -0.029 0.000 0.971 221 D HN 0.310 nan 8.370 nan 0.000 0.453 222 D N 0.684 121.080 120.400 -0.006 0.000 2.126 222 D HA -0.134 4.539 4.640 0.056 0.000 0.190 222 D C 2.377 178.685 176.300 0.014 0.000 1.001 222 D CA 0.687 54.709 54.000 0.036 0.000 0.841 222 D CB -0.404 40.466 40.800 0.117 0.000 0.949 222 D HN 0.075 nan 8.370 nan 0.000 0.446 223 V N 1.252 121.159 119.914 -0.012 0.000 2.255 223 V HA -0.238 3.916 4.120 0.056 0.000 0.247 223 V C 2.385 178.307 176.094 -0.287 0.000 1.051 223 V CA 1.813 63.995 62.300 -0.196 0.000 1.018 223 V CB -0.525 31.200 31.823 -0.163 0.000 0.641 223 V HN 0.197 nan 8.190 nan 0.000 0.445 224 E N -0.526 119.552 120.200 -0.203 0.000 2.110 224 E HA -0.207 4.177 4.350 0.056 0.000 0.193 224 E C 2.365 178.796 176.600 -0.282 0.000 0.988 224 E CA 1.022 57.292 56.400 -0.216 0.000 0.804 224 E CB -0.128 29.483 29.700 -0.149 0.000 0.745 224 E HN 0.520 nan 8.360 nan 0.000 0.458 225 E N 0.519 120.544 120.200 -0.291 0.000 2.058 225 E HA -0.200 4.184 4.350 0.056 0.000 0.194 225 E C 2.039 178.116 176.600 -0.871 0.000 0.997 225 E CA 1.135 57.264 56.400 -0.452 0.000 0.801 225 E CB -0.283 29.215 29.700 -0.338 0.000 0.746 225 E HN 0.246 nan 8.360 nan 0.000 0.450 226 A N 1.079 123.504 122.820 -0.659 0.000 1.902 226 A HA -0.199 4.154 4.320 0.056 0.000 0.217 226 A C 2.233 179.527 177.584 -0.483 0.000 1.181 226 A CA 1.786 53.459 52.037 -0.606 0.000 0.623 226 A CB -0.484 18.356 19.000 -0.267 0.000 0.818 226 A HN 0.143 nan 8.150 nan 0.000 0.443 227 R N -0.666 119.581 120.500 -0.421 0.000 2.115 227 R HA -0.081 4.292 4.340 0.056 0.000 0.230 227 R C 2.417 178.572 176.300 -0.242 0.000 1.111 227 R CA 1.311 57.229 56.100 -0.304 0.000 0.976 227 R CB -0.251 29.881 30.300 -0.279 0.000 0.870 227 R HN 0.556 nan 8.270 nan 0.000 0.445 228 R N -0.491 119.826 120.500 -0.305 0.000 2.105 228 R HA -0.188 4.185 4.340 0.056 0.000 0.239 228 R C 1.641 177.888 176.300 -0.087 0.000 1.135 228 R CA 1.684 57.664 56.100 -0.201 0.000 0.967 228 R CB -0.283 29.889 30.300 -0.214 0.000 0.861 228 R HN 0.261 nan 8.270 nan 0.000 0.442 229 Y N 0.369 120.605 120.300 -0.107 0.000 2.165 229 Y HA -0.208 4.377 4.550 0.058 0.000 0.286 229 Y C 2.091 177.934 175.900 -0.096 0.000 1.155 229 Y CA 0.707 58.740 58.100 -0.112 0.000 1.164 229 Y CB -0.660 37.725 38.460 -0.125 0.000 0.978 229 Y HN 0.065 nan 8.280 nan 0.000 0.513 230 L N -0.374 120.888 121.223 0.064 0.000 2.072 230 L HA -0.091 4.282 4.340 0.056 0.000 0.205 230 L C 2.544 179.404 176.870 -0.015 0.000 1.079 230 L CA 1.296 56.141 54.840 0.009 0.000 0.752 230 L CB -1.081 40.962 42.059 -0.027 0.000 0.906 230 L HN 0.086 nan 8.230 nan 0.000 0.436 231 R N -0.507 119.971 120.500 -0.035 0.000 2.083 231 R HA -0.208 4.165 4.340 0.056 0.000 0.237 231 R C 2.464 178.751 176.300 -0.021 0.000 1.137 231 R CA 1.739 57.816 56.100 -0.038 0.000 0.951 231 R CB -0.169 30.098 30.300 -0.056 0.000 0.851 231 R HN 0.221 nan 8.270 nan 0.000 0.434 232 R N -0.035 120.461 120.500 -0.008 0.000 2.091 232 R HA -0.127 4.246 4.340 0.056 0.000 0.238 232 R C 2.034 178.327 176.300 -0.012 0.000 1.136 232 R CA 1.654 57.751 56.100 -0.005 0.000 0.959 232 R CB -0.298 30.007 30.300 0.008 0.000 0.856 232 R HN 0.271 nan 8.270 nan 0.000 0.437 233 A N 0.356 123.169 122.820 -0.012 0.000 1.972 233 A HA -0.058 4.296 4.320 0.056 0.000 0.219 233 A C 2.234 179.808 177.584 -0.016 0.000 1.169 233 A CA 1.589 53.613 52.037 -0.022 0.000 0.635 233 A CB -0.549 18.437 19.000 -0.023 0.000 0.810 233 A HN 0.553 nan 8.150 nan 0.000 0.446 234 A N -0.370 122.441 122.820 -0.015 0.000 2.021 234 A HA 0.102 4.455 4.320 0.056 0.000 0.216 234 A C 0.851 178.428 177.584 -0.013 0.000 1.163 234 A CA 0.106 52.134 52.037 -0.015 0.000 0.676 234 A CB -0.139 18.850 19.000 -0.019 0.000 0.818 234 A HN 0.591 nan 8.150 nan 0.000 0.453 235 E N 1.049 121.242 120.200 -0.012 0.000 2.290 235 E HA 0.151 4.534 4.350 0.056 0.000 0.277 235 E C -0.223 176.374 176.600 -0.004 0.000 1.035 235 E CA -0.315 56.079 56.400 -0.009 0.000 0.873 235 E CB 0.682 30.376 29.700 -0.009 0.000 1.029 235 E HN 0.335 nan 8.360 nan 0.000 0.419 236 K N 5.403 125.802 120.400 -0.002 0.000 2.447 236 K HA 0.071 4.425 4.320 0.056 0.000 0.281 236 K C -1.932 174.672 176.600 0.007 0.000 1.031 236 K CA -1.293 54.995 56.287 0.003 0.000 1.019 236 K CB 0.362 32.864 32.500 0.004 0.000 0.918 236 K HN 0.249 nan 8.250 nan 0.000 0.476 237 P HA -0.001 nan 4.420 nan 0.000 0.268 237 P C -0.800 176.512 177.300 0.019 0.000 1.205 237 P CA -0.138 62.971 63.100 0.016 0.000 0.771 237 P CB 1.253 32.967 31.700 0.023 0.000 0.858 238 A N 2.196 125.026 122.820 0.017 0.000 2.532 238 A HA 0.120 4.474 4.320 0.056 0.000 0.273 238 A C 1.428 179.026 177.584 0.022 0.000 1.342 238 A CA 0.107 52.155 52.037 0.018 0.000 0.929 238 A CB -0.651 18.355 19.000 0.011 0.000 1.051 238 A HN 0.694 nan 8.150 nan 0.000 0.521 239 K N -0.944 119.475 120.400 0.031 0.000 3.019 239 K HA 0.304 4.658 4.320 0.056 0.000 0.192 239 K C -0.674 175.959 176.600 0.055 0.000 1.680 239 K CA -0.044 56.263 56.287 0.034 0.000 1.375 239 K CB 0.323 32.838 32.500 0.025 0.000 1.968 239 K HN 0.270 nan 8.250 nan 0.000 0.624 240 L N 2.804 124.066 121.223 0.066 0.000 2.883 240 L HA -0.203 4.171 4.340 0.056 0.000 0.559 240 L C 0.298 177.233 176.870 0.109 0.000 1.001 240 L CA -0.090 54.813 54.840 0.105 0.000 1.291 240 L CB -0.280 41.873 42.059 0.157 0.000 1.557 240 L HN 0.314 nan 8.230 nan 0.000 0.761 241 L N 3.674 124.960 121.223 0.105 0.000 2.622 241 L HA -0.044 4.330 4.340 0.056 0.000 0.233 241 L C 0.925 177.856 176.870 0.101 0.000 1.156 241 L CA 0.787 55.676 54.840 0.081 0.000 0.866 241 L CB -0.449 41.654 42.059 0.073 0.000 0.980 241 L HN 0.616 nan 8.230 nan 0.000 0.448 242 Y N 0.000 120.326 120.300 0.043 0.000 2.660 242 Y HA 0.000 4.584 4.550 0.056 0.000 0.201 242 Y CA 0.000 58.130 58.100 0.050 0.000 1.940 242 Y CB 0.000 38.495 38.460 0.058 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758