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 3bxn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AVSRPGRGEP RFISVGYVDD TQFVRFDSDA ASPREEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQICKTN TQTDRESLRN LRGYYNQSEA GSHTLQWMYG DATA SEQUENCE cDVGPDGRLL RGYNQFAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE REAEQLRAYL EGTcVEWLRR HLENGKETLQ RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.989 3.960 0.049 0.000 0.244 1 G C 0.000 174.718 174.900 -0.303 0.000 0.946 1 G CA 0.000 44.998 45.100 -0.171 0.000 0.502 2 S N -0.052 115.439 115.700 -0.350 0.000 2.646 2 S HA 0.797 5.296 4.470 0.049 0.000 0.276 2 S C -0.698 173.576 174.600 -0.544 0.000 1.222 2 S CA -0.522 57.508 58.200 -0.283 0.000 1.014 2 S CB 0.887 64.009 63.200 -0.131 0.000 0.991 2 S HN 0.545 nan 8.310 nan 0.000 0.533 3 H N -0.002 119.081 119.070 0.022 0.000 2.977 3 H HA 0.625 5.211 4.556 0.049 0.000 0.350 3 H C -0.791 174.572 175.328 0.057 0.000 1.238 3 H CA -0.673 55.396 56.048 0.035 0.000 1.124 3 H CB 1.863 31.640 29.762 0.026 0.000 1.866 3 H HN 0.704 nan 8.280 nan 0.000 0.550 4 S N 0.722 116.551 115.700 0.216 0.000 2.546 4 S HA 0.594 5.093 4.470 0.049 0.000 0.274 4 S C -0.712 173.995 174.600 0.179 0.000 1.121 4 S CA -0.944 57.357 58.200 0.169 0.000 0.887 4 S CB 2.631 65.903 63.200 0.121 0.000 1.094 4 S HN 0.583 nan 8.310 nan 0.000 0.474 5 M N 2.656 122.357 119.600 0.169 0.000 2.311 5 M HA 0.618 5.127 4.480 0.049 0.000 0.325 5 M C -1.416 174.929 176.300 0.074 0.000 1.061 5 M CA -0.387 55.016 55.300 0.172 0.000 0.957 5 M CB 1.317 34.055 32.600 0.231 0.000 1.646 5 M HN 0.740 nan 8.290 nan 0.000 0.434 6 R N 3.788 124.262 120.500 -0.044 0.000 2.621 6 R HA 0.429 4.798 4.340 0.049 0.000 0.284 6 R C -2.096 173.840 176.300 -0.607 0.000 0.998 6 R CA -0.550 55.340 56.100 -0.349 0.000 0.895 6 R CB 1.922 31.980 30.300 -0.404 0.000 1.195 6 R HN 0.703 nan 8.270 nan 0.000 0.450 7 Y N 1.685 121.488 120.300 -0.828 0.000 2.377 7 Y HA 0.499 5.078 4.550 0.050 0.000 0.339 7 Y C -0.191 175.145 175.900 -0.941 0.000 1.011 7 Y CA -0.510 57.123 58.100 -0.780 0.000 1.093 7 Y CB 1.506 39.449 38.460 -0.861 0.000 1.201 7 Y HN 0.363 nan 8.280 nan 0.000 0.455 8 F N 2.609 122.483 119.950 -0.127 0.000 2.507 8 F HA 0.515 5.073 4.527 0.051 0.000 0.325 8 F C -1.180 174.566 175.800 -0.090 0.000 1.116 8 F CA -1.204 56.774 58.000 -0.037 0.000 0.930 8 F CB 1.129 40.107 39.000 -0.035 0.000 1.146 8 F HN 0.288 nan 8.300 nan 0.000 0.447 9 Y N 0.595 120.970 120.300 0.124 0.000 2.391 9 Y HA 0.598 5.178 4.550 0.049 0.000 0.341 9 Y C -0.178 175.767 175.900 0.076 0.000 0.965 9 Y CA -1.238 56.888 58.100 0.044 0.000 1.067 9 Y CB 2.416 41.013 38.460 0.228 0.000 1.199 9 Y HN 0.417 nan 8.280 nan 0.000 0.450 10 T N 2.703 117.296 114.554 0.065 0.000 2.840 10 T HA 0.787 5.166 4.350 0.049 0.000 0.287 10 T C -0.766 173.968 174.700 0.056 0.000 0.991 10 T CA -0.734 61.422 62.100 0.093 0.000 0.964 10 T CB 1.058 69.960 68.868 0.057 0.000 0.954 10 T HN 0.710 nan 8.240 nan 0.000 0.438 11 A N 2.899 125.820 122.820 0.169 0.000 2.343 11 A HA 0.821 5.170 4.320 0.049 0.000 0.316 11 A C -0.787 176.902 177.584 0.176 0.000 1.104 11 A CA -0.674 51.494 52.037 0.218 0.000 0.768 11 A CB 1.063 20.263 19.000 0.334 0.000 1.213 11 A HN 0.676 nan 8.150 nan 0.000 0.456 12 V N 2.791 122.795 119.914 0.149 0.000 2.482 12 V HA 0.443 4.593 4.120 0.049 0.000 0.295 12 V C 0.449 176.604 176.094 0.102 0.000 1.026 12 V CA -0.434 61.930 62.300 0.106 0.000 0.856 12 V CB 1.532 33.394 31.823 0.065 0.000 1.001 12 V HN 1.101 nan 8.190 nan 0.000 0.424 13 S N 4.806 120.569 115.700 0.105 0.000 2.592 13 S HA 0.658 5.157 4.470 0.049 0.000 0.271 13 S C 0.093 174.725 174.600 0.054 0.000 1.326 13 S CA -0.712 57.545 58.200 0.096 0.000 1.024 13 S CB 0.765 64.043 63.200 0.130 0.000 0.921 13 S HN 0.921 nan 8.310 nan 0.000 0.527 14 R N -0.492 120.038 120.500 0.049 0.000 2.837 14 R HA 0.365 4.734 4.340 0.049 0.000 0.245 14 R C -3.412 172.904 176.300 0.027 0.000 1.712 14 R CA -1.535 54.581 56.100 0.027 0.000 1.539 14 R CB -0.106 30.209 30.300 0.026 0.000 1.490 14 R HN 0.345 nan 8.270 nan 0.000 0.667 15 P HA 0.057 nan 4.420 nan 0.000 0.265 15 P C 0.961 178.273 177.300 0.021 0.000 1.193 15 P CA 1.444 64.562 63.100 0.031 0.000 0.765 15 P CB 0.981 32.703 31.700 0.035 0.000 0.823 16 G N 2.965 111.778 108.800 0.020 0.000 2.176 16 G HA2 -0.300 3.690 3.960 0.049 0.000 0.253 16 G HA3 -0.300 3.690 3.960 0.049 0.000 0.253 16 G C 0.586 175.494 174.900 0.014 0.000 0.979 16 G CA -0.196 44.913 45.100 0.015 0.000 0.641 16 G HN 0.585 nan 8.290 nan 0.000 0.530 17 R N -0.021 120.489 120.500 0.017 0.000 2.698 17 R HA 0.498 4.867 4.340 0.049 0.000 0.422 17 R C 1.051 177.364 176.300 0.022 0.000 1.073 17 R CA 0.366 56.476 56.100 0.016 0.000 1.054 17 R CB 0.651 30.959 30.300 0.013 0.000 1.373 17 R HN 1.478 nan 8.270 nan 0.000 0.593 18 G N 1.075 109.890 108.800 0.024 0.000 2.587 18 G HA2 -0.211 3.779 3.960 0.049 0.000 0.212 18 G HA3 -0.211 3.779 3.960 0.049 0.000 0.212 18 G C -0.760 174.163 174.900 0.038 0.000 1.327 18 G CA -0.829 44.288 45.100 0.028 0.000 0.898 18 G HN 0.138 nan 8.290 nan 0.000 0.551 19 E N 0.908 121.134 120.200 0.045 0.000 2.318 19 E HA 0.462 4.841 4.350 0.049 0.000 0.265 19 E C -2.142 174.505 176.600 0.078 0.000 1.069 19 E CA -1.489 54.945 56.400 0.057 0.000 0.893 19 E CB 0.477 30.210 29.700 0.054 0.000 1.076 19 E HN 0.238 nan 8.360 nan 0.000 0.414 20 P HA -0.013 nan 4.420 nan 0.000 0.262 20 P C -0.143 177.252 177.300 0.159 0.000 1.182 20 P CA 0.406 63.580 63.100 0.124 0.000 0.761 20 P CB 0.372 32.158 31.700 0.143 0.000 0.795 21 R N 3.612 124.201 120.500 0.148 0.000 2.442 21 R HA 0.276 4.646 4.340 0.049 0.000 0.291 21 R C -0.895 175.562 176.300 0.262 0.000 1.069 21 R CA -0.232 55.973 56.100 0.175 0.000 1.022 21 R CB -0.013 30.352 30.300 0.110 0.000 0.976 21 R HN 0.388 nan 8.270 nan 0.000 0.443 22 F N 6.500 126.546 119.950 0.159 0.000 2.427 22 F HA 0.456 5.013 4.527 0.050 0.000 0.348 22 F C -1.140 174.802 175.800 0.236 0.000 1.125 22 F CA -0.931 57.204 58.000 0.226 0.000 0.989 22 F CB 0.877 40.044 39.000 0.278 0.000 1.165 22 F HN 0.488 nan 8.300 nan 0.000 0.442 23 I N 5.382 125.840 120.570 -0.188 0.000 2.498 23 I HA 0.609 4.808 4.170 0.049 0.000 0.290 23 I C -1.402 174.510 176.117 -0.342 0.000 1.032 23 I CA -0.019 61.203 61.300 -0.131 0.000 1.073 23 I CB 1.781 39.757 38.000 -0.039 0.000 1.251 23 I HN 0.532 nan 8.210 nan 0.000 0.426 24 S N 6.336 121.899 115.700 -0.229 0.000 2.541 24 S HA 0.853 5.353 4.470 0.049 0.000 0.280 24 S C -1.196 173.315 174.600 -0.149 0.000 1.112 24 S CA -0.425 57.563 58.200 -0.354 0.000 0.925 24 S CB 1.541 64.309 63.200 -0.720 0.000 1.067 24 S HN 0.819 nan 8.310 nan 0.000 0.479 25 V N 1.256 121.110 119.914 -0.101 0.000 3.040 25 V HA 1.046 5.195 4.120 0.049 0.000 0.312 25 V C 0.131 176.205 176.094 -0.034 0.000 1.115 25 V CA -0.547 61.721 62.300 -0.054 0.000 0.998 25 V CB 1.376 33.202 31.823 0.005 0.000 1.042 25 V HN 1.058 nan 8.190 nan 0.000 0.433 26 G N 1.098 109.690 108.800 -0.346 0.000 2.513 26 G HA2 0.694 4.684 3.960 0.049 0.000 0.317 26 G HA3 0.694 4.684 3.960 0.049 0.000 0.317 26 G C -1.997 172.572 174.900 -0.552 0.000 1.277 26 G CA -0.586 44.054 45.100 -0.766 0.000 0.955 26 G HN 0.673 nan 8.290 nan 0.000 0.484 27 Y N 0.517 120.793 120.300 -0.039 0.000 2.462 27 Y HA 0.533 5.112 4.550 0.048 0.000 0.346 27 Y C -0.064 176.103 175.900 0.444 0.000 0.976 27 Y CA -0.753 57.541 58.100 0.323 0.000 1.044 27 Y CB 2.902 41.545 38.460 0.306 0.000 1.230 27 Y HN 0.365 nan 8.280 nan 0.000 0.455 28 V N 4.420 124.693 119.914 0.599 0.000 2.384 28 V HA 0.280 4.430 4.120 0.049 0.000 0.287 28 V C -0.227 176.104 176.094 0.396 0.000 1.020 28 V CA -0.773 61.741 62.300 0.357 0.000 0.850 28 V CB 0.928 32.832 31.823 0.136 0.000 0.987 28 V HN 0.977 nan 8.190 nan 0.000 0.436 29 D N 3.398 123.993 120.400 0.324 0.000 3.574 29 D HA -0.242 4.427 4.640 0.049 0.000 0.153 29 D C 0.489 176.996 176.300 0.345 0.000 0.965 29 D CA 1.807 55.978 54.000 0.285 0.000 1.047 29 D CB -0.288 40.701 40.800 0.315 0.000 0.492 29 D HN 0.713 nan 8.370 nan 0.000 0.492 30 D N 0.640 121.271 120.400 0.385 0.000 2.427 30 D HA 0.146 4.815 4.640 0.049 0.000 0.224 30 D C -0.296 176.462 176.300 0.762 0.000 1.157 30 D CA 0.372 54.655 54.000 0.472 0.000 0.828 30 D CB 0.173 41.120 40.800 0.245 0.000 0.974 30 D HN 0.049 nan 8.370 nan 0.000 0.498 31 T N 0.987 115.965 114.554 0.708 0.000 2.772 31 T HA 0.171 4.550 4.350 0.049 0.000 0.288 31 T C 0.062 174.911 174.700 0.249 0.000 0.994 31 T CA -0.534 61.865 62.100 0.498 0.000 0.951 31 T CB 2.344 71.493 68.868 0.469 0.000 0.933 31 T HN -0.017 nan 8.240 nan 0.000 0.447 32 Q N 2.504 122.171 119.800 -0.221 0.000 2.352 32 Q HA 0.306 4.675 4.340 0.049 0.000 0.260 32 Q C -0.122 175.749 176.000 -0.215 0.000 0.976 32 Q CA -0.164 55.184 55.803 -0.758 0.000 0.881 32 Q CB 0.365 28.602 28.738 -0.834 0.000 1.235 32 Q HN 0.824 nan 8.270 nan 0.000 0.419 33 F N 2.168 121.911 119.950 -0.346 0.000 2.819 33 F HA 0.315 4.871 4.527 0.048 0.000 0.325 33 F C -0.557 175.119 175.800 -0.208 0.000 1.041 33 F CA -0.357 57.430 58.000 -0.356 0.000 1.184 33 F CB 0.356 39.044 39.000 -0.520 0.000 1.019 33 F HN 0.203 nan 8.300 nan 0.000 0.590 34 V N 0.411 119.921 119.914 -0.674 0.000 3.114 34 V HA 0.808 4.958 4.120 0.049 0.000 0.308 34 V C -0.858 175.104 176.094 -0.219 0.000 1.168 34 V CA -1.206 60.918 62.300 -0.294 0.000 1.015 34 V CB 1.927 33.639 31.823 -0.186 0.000 1.050 34 V HN 0.567 nan 8.190 nan 0.000 0.433 35 R N 1.671 122.136 120.500 -0.057 0.000 2.774 35 R HA 0.841 5.210 4.340 0.049 0.000 0.272 35 R C -2.255 174.120 176.300 0.125 0.000 1.000 35 R CA -0.650 55.443 56.100 -0.012 0.000 0.906 35 R CB 2.369 32.636 30.300 -0.055 0.000 1.227 35 R HN 0.845 nan 8.270 nan 0.000 0.468 36 F N 1.434 121.379 119.950 -0.008 0.000 2.561 36 F HA 0.442 4.999 4.527 0.049 0.000 0.313 36 F C -1.725 174.128 175.800 0.089 0.000 1.126 36 F CA -0.630 57.412 58.000 0.070 0.000 0.918 36 F CB 2.371 41.461 39.000 0.151 0.000 1.199 36 F HN 0.713 nan 8.300 nan 0.000 0.444 37 D N 2.672 122.767 120.400 -0.509 0.000 2.686 37 D HA 0.183 4.853 4.640 0.049 0.000 0.249 37 D C 0.462 176.532 176.300 -0.383 0.000 1.260 37 D CA -0.021 53.841 54.000 -0.230 0.000 0.910 37 D CB 2.080 42.795 40.800 -0.142 0.000 1.323 37 D HN 0.516 nan 8.370 nan 0.000 0.561 38 S N 2.383 118.076 115.700 -0.011 0.000 2.469 38 S HA -0.149 4.350 4.470 0.049 0.000 0.238 38 S C 0.916 175.513 174.600 -0.006 0.000 0.998 38 S CA 0.774 59.006 58.200 0.054 0.000 0.957 38 S CB 0.080 63.452 63.200 0.286 0.000 0.764 38 S HN 0.376 nan 8.310 nan 0.000 0.514 39 D N 1.976 122.368 120.400 -0.014 0.000 2.340 39 D HA 0.425 5.094 4.640 0.049 0.000 0.220 39 D C 0.735 177.001 176.300 -0.057 0.000 1.039 39 D CA 0.367 54.356 54.000 -0.020 0.000 0.866 39 D CB 0.115 40.914 40.800 -0.001 0.000 0.913 39 D HN 0.604 nan 8.370 nan 0.000 0.523 40 A N 0.424 123.176 122.820 -0.112 0.000 2.425 40 A HA 0.445 4.795 4.320 0.049 0.000 0.242 40 A C 1.742 179.273 177.584 -0.088 0.000 1.077 40 A CA 0.341 52.307 52.037 -0.118 0.000 0.781 40 A CB 0.527 19.417 19.000 -0.184 0.000 1.020 40 A HN 0.154 nan 8.150 nan 0.000 0.494 41 A N 1.510 124.289 122.820 -0.069 0.000 1.884 41 A HA -0.036 4.313 4.320 0.049 0.000 0.219 41 A C 1.575 179.129 177.584 -0.050 0.000 1.197 41 A CA 2.345 54.352 52.037 -0.050 0.000 0.637 41 A CB -0.479 18.494 19.000 -0.044 0.000 0.827 41 A HN 1.244 nan 8.150 nan 0.000 0.450 42 S N 0.427 116.088 115.700 -0.066 0.000 2.542 42 S HA 0.515 5.014 4.470 0.049 0.000 0.245 42 S C -2.973 171.570 174.600 -0.094 0.000 1.325 42 S CA -1.578 56.589 58.200 -0.056 0.000 1.176 42 S CB 0.433 63.610 63.200 -0.039 0.000 1.045 42 S HN 0.110 nan 8.310 nan 0.000 0.481 43 P HA 0.235 nan 4.420 nan 0.000 0.267 43 P C -0.591 176.647 177.300 -0.104 0.000 1.209 43 P CA 0.121 63.036 63.100 -0.307 0.000 0.763 43 P CB 0.272 31.796 31.700 -0.294 0.000 0.816 44 R N 0.703 121.123 120.500 -0.134 0.000 2.690 44 R HA 0.472 4.841 4.340 0.049 0.000 0.269 44 R C -1.126 175.382 176.300 0.346 0.000 1.037 44 R CA -1.146 55.089 56.100 0.226 0.000 0.877 44 R CB 0.772 31.139 30.300 0.110 0.000 1.255 44 R HN 0.108 nan 8.270 nan 0.000 0.467 45 E N 1.604 122.091 120.200 0.478 0.000 2.415 45 E HA 0.032 4.411 4.350 0.049 0.000 0.260 45 E C -0.965 175.832 176.600 0.328 0.000 1.016 45 E CA 0.485 57.151 56.400 0.443 0.000 0.924 45 E CB 0.664 30.610 29.700 0.411 0.000 0.961 45 E HN 0.418 nan 8.360 nan 0.000 0.459 46 E N 5.871 126.184 120.200 0.189 0.000 2.199 46 E HA 0.326 4.705 4.350 0.049 0.000 0.269 46 E C -2.235 174.364 176.600 -0.002 0.000 0.899 46 E CA -2.411 53.971 56.400 -0.031 0.000 0.772 46 E CB 1.541 31.197 29.700 -0.074 0.000 1.155 46 E HN 0.464 nan 8.360 nan 0.000 0.408 47 P HA 0.110 nan 4.420 nan 0.000 0.271 47 P C -0.140 177.100 177.300 -0.100 0.000 1.216 47 P CA -0.234 62.839 63.100 -0.044 0.000 0.771 47 P CB 0.899 32.492 31.700 -0.178 0.000 0.864 48 R N 0.874 121.306 120.500 -0.114 0.000 2.531 48 R HA 0.477 4.847 4.340 0.049 0.000 0.316 48 R C 0.078 176.265 176.300 -0.188 0.000 0.955 48 R CA -0.224 55.785 56.100 -0.152 0.000 1.120 48 R CB 0.809 31.008 30.300 -0.168 0.000 1.361 48 R HN 0.527 nan 8.270 nan 0.000 0.534 49 A N 1.021 123.672 122.820 -0.283 0.000 2.449 49 A HA 0.620 4.970 4.320 0.049 0.000 0.302 49 A C -2.226 175.086 177.584 -0.453 0.000 1.048 49 A CA -1.313 50.473 52.037 -0.418 0.000 0.708 49 A CB 1.961 20.514 19.000 -0.744 0.000 1.274 49 A HN -0.193 nan 8.150 nan 0.000 0.410 50 P HA -0.153 nan 4.420 nan 0.000 0.215 50 P C 1.469 178.713 177.300 -0.092 0.000 1.153 50 P CA 1.760 64.784 63.100 -0.128 0.000 0.853 50 P CB -0.102 31.593 31.700 -0.007 0.000 0.788 51 W N -0.686 120.637 121.300 0.038 0.000 2.421 51 W HA -0.041 4.647 4.660 0.048 0.000 0.270 51 W C 1.405 177.963 176.519 0.064 0.000 1.233 51 W CA 0.113 57.478 57.345 0.033 0.000 1.226 51 W CB -1.572 27.888 29.460 -0.000 0.000 1.121 51 W HN -0.068 nan 8.180 nan 0.000 0.579 52 I N 1.935 122.328 120.570 -0.294 0.000 2.928 52 I HA -0.133 4.066 4.170 0.049 0.000 0.266 52 I C 2.191 178.450 176.117 0.236 0.000 1.234 52 I CA 1.236 62.505 61.300 -0.053 0.000 1.483 52 I CB -0.325 37.562 38.000 -0.189 0.000 1.097 52 I HN -0.091 nan 8.210 nan 0.000 0.455 53 E N 0.040 120.341 120.200 0.167 0.000 2.265 53 E HA -0.285 4.094 4.350 0.049 0.000 0.196 53 E C 1.865 178.621 176.600 0.261 0.000 0.996 53 E CA 1.099 57.628 56.400 0.215 0.000 0.832 53 E CB -0.124 29.606 29.700 0.050 0.000 0.756 53 E HN 0.644 nan 8.360 nan 0.000 0.491 54 Q N 1.158 121.082 119.800 0.207 0.000 2.364 54 Q HA -0.066 4.304 4.340 0.049 0.000 0.207 54 Q C 0.305 176.428 176.000 0.205 0.000 0.970 54 Q CA 0.809 56.720 55.803 0.180 0.000 0.888 54 Q CB -0.227 28.592 28.738 0.136 0.000 0.951 54 Q HN 0.043 nan 8.270 nan 0.000 0.469 55 E N 1.305 121.634 120.200 0.215 0.000 2.442 55 E HA 0.203 4.583 4.350 0.049 0.000 0.262 55 E C 0.439 177.218 176.600 0.298 0.000 1.004 55 E CA 0.766 57.220 56.400 0.091 0.000 0.928 55 E CB 0.297 29.723 29.700 -0.457 0.000 0.937 55 E HN 0.422 nan 8.360 nan 0.000 0.446 56 G N 2.855 111.788 108.800 0.222 0.000 2.651 56 G HA2 0.151 4.141 3.960 0.049 0.000 0.260 56 G HA3 0.151 4.141 3.960 0.049 0.000 0.260 56 G C -1.556 173.571 174.900 0.379 0.000 1.216 56 G CA -0.974 44.292 45.100 0.277 0.000 0.913 56 G HN 0.292 nan 8.290 nan 0.000 0.535 57 P HA -0.115 nan 4.420 nan 0.000 0.217 57 P C 1.482 178.949 177.300 0.279 0.000 1.148 57 P CA 1.345 64.653 63.100 0.347 0.000 0.828 57 P CB 0.256 32.084 31.700 0.213 0.000 0.783 58 E N -1.713 118.610 120.200 0.206 0.000 2.085 58 E HA -0.245 4.134 4.350 0.049 0.000 0.194 58 E C 1.974 178.642 176.600 0.113 0.000 0.994 58 E CA 0.890 57.379 56.400 0.149 0.000 0.801 58 E CB -0.562 29.224 29.700 0.142 0.000 0.743 58 E HN 0.180 nan 8.360 nan 0.000 0.453 59 Y N -0.430 119.840 120.300 -0.049 0.000 2.097 59 Y HA -0.272 4.307 4.550 0.049 0.000 0.282 59 Y C 1.664 177.377 175.900 -0.312 0.000 1.152 59 Y CA 2.219 60.155 58.100 -0.274 0.000 1.136 59 Y CB -0.527 37.640 38.460 -0.487 0.000 0.975 59 Y HN 0.155 nan 8.280 nan 0.000 0.498 60 W N 0.641 122.052 121.300 0.184 0.000 2.358 60 W HA -0.171 4.518 4.660 0.048 0.000 0.303 60 W C 2.178 178.703 176.519 0.010 0.000 1.208 60 W CA 1.004 58.403 57.345 0.090 0.000 1.274 60 W CB -0.390 29.162 29.460 0.153 0.000 1.138 60 W HN 0.059 nan 8.180 nan 0.000 0.515 61 D N -0.274 120.255 120.400 0.215 0.000 2.117 61 D HA -0.139 4.531 4.640 0.049 0.000 0.198 61 D C 1.982 178.299 176.300 0.027 0.000 0.982 61 D CA 1.231 55.304 54.000 0.122 0.000 0.828 61 D CB -0.574 40.293 40.800 0.112 0.000 0.967 61 D HN 0.134 nan 8.370 nan 0.000 0.464 62 R N 0.648 121.126 120.500 -0.038 0.000 2.075 62 R HA -0.050 4.319 4.340 0.049 0.000 0.232 62 R C 1.827 178.033 176.300 -0.157 0.000 1.126 62 R CA 1.099 57.143 56.100 -0.093 0.000 0.963 62 R CB 0.075 30.310 30.300 -0.108 0.000 0.858 62 R HN 0.038 nan 8.270 nan 0.000 0.435 63 N N -0.413 118.135 118.700 -0.254 0.000 2.188 63 N HA -0.103 4.666 4.740 0.049 0.000 0.184 63 N C 1.508 176.932 175.510 -0.143 0.000 1.018 63 N CA 1.790 54.676 53.050 -0.273 0.000 0.858 63 N CB -0.269 37.957 38.487 -0.435 0.000 0.989 63 N HN 0.258 nan 8.380 nan 0.000 0.426 64 T N 1.138 115.680 114.554 -0.020 0.000 2.684 64 T HA -0.178 4.202 4.350 0.049 0.000 0.267 64 T C 1.929 176.594 174.700 -0.059 0.000 1.036 64 T CA 1.299 63.429 62.100 0.051 0.000 1.148 64 T CB -0.224 68.746 68.868 0.169 0.000 0.863 64 T HN 0.152 nan 8.240 nan 0.000 0.436 65 Q N 0.837 120.606 119.800 -0.051 0.000 2.084 65 Q HA 0.006 4.375 4.340 0.049 0.000 0.202 65 Q C 2.095 178.016 176.000 -0.132 0.000 0.978 65 Q CA 1.421 57.182 55.803 -0.070 0.000 0.844 65 Q CB -0.752 27.960 28.738 -0.044 0.000 0.898 65 Q HN 0.599 nan 8.270 nan 0.000 0.426 66 I N -0.739 119.741 120.570 -0.151 0.000 2.163 66 I HA -0.392 3.808 4.170 0.049 0.000 0.243 66 I C 2.259 178.244 176.117 -0.221 0.000 1.085 66 I CA 1.194 62.400 61.300 -0.157 0.000 1.347 66 I CB -0.346 37.564 38.000 -0.149 0.000 1.044 66 I HN 0.268 nan 8.210 nan 0.000 0.408 67 C N 0.573 119.647 119.300 -0.376 0.000 2.440 67 C HA -0.116 4.373 4.460 0.049 0.000 0.278 67 C C 2.733 177.219 174.990 -0.839 0.000 1.295 67 C CA 0.642 59.226 59.018 -0.723 0.000 1.738 67 C CB -0.901 25.943 27.740 -1.493 0.000 1.987 67 C HN 0.413 nan 8.230 nan 0.000 0.492 68 K N 0.281 120.371 120.400 -0.517 0.000 2.057 68 K HA -0.132 4.217 4.320 0.049 0.000 0.207 68 K C 1.991 178.447 176.600 -0.239 0.000 1.049 68 K CA 1.772 57.907 56.287 -0.254 0.000 0.931 68 K CB -0.460 31.996 32.500 -0.073 0.000 0.714 68 K HN 0.472 nan 8.250 nan 0.000 0.440 69 T N 0.907 115.336 114.554 -0.208 0.000 2.746 69 T HA -0.137 4.242 4.350 0.049 0.000 0.267 69 T C 1.644 176.226 174.700 -0.196 0.000 1.039 69 T CA 1.498 63.501 62.100 -0.162 0.000 1.142 69 T CB -0.330 68.465 68.868 -0.122 0.000 0.866 69 T HN 0.335 nan 8.240 nan 0.000 0.444 70 N N 0.018 118.567 118.700 -0.252 0.000 2.223 70 N HA -0.109 4.661 4.740 0.049 0.000 0.185 70 N C 1.787 177.056 175.510 -0.402 0.000 1.016 70 N CA 1.303 54.224 53.050 -0.215 0.000 0.863 70 N CB 0.003 38.488 38.487 -0.004 0.000 0.983 70 N HN 0.234 nan 8.380 nan 0.000 0.429 71 T N 0.557 114.649 114.554 -0.771 0.000 2.684 71 T HA -0.154 4.225 4.350 0.049 0.000 0.267 71 T C 1.679 176.272 174.700 -0.179 0.000 1.036 71 T CA 1.054 62.788 62.100 -0.609 0.000 1.148 71 T CB -0.192 68.424 68.868 -0.421 0.000 0.863 71 T HN 0.273 nan 8.240 nan 0.000 0.436 72 Q N 0.752 120.460 119.800 -0.153 0.000 2.079 72 Q HA -0.074 4.295 4.340 0.049 0.000 0.200 72 Q C 2.887 178.852 176.000 -0.059 0.000 0.974 72 Q CA 1.927 57.685 55.803 -0.076 0.000 0.840 72 Q CB -1.305 27.389 28.738 -0.072 0.000 0.898 72 Q HN 0.788 nan 8.270 nan 0.000 0.430 73 T N -0.576 113.932 114.554 -0.077 0.000 2.746 73 T HA -0.163 4.216 4.350 0.049 0.000 0.267 73 T C 1.367 176.049 174.700 -0.030 0.000 1.039 73 T CA 1.563 63.623 62.100 -0.066 0.000 1.142 73 T CB -0.218 68.593 68.868 -0.096 0.000 0.866 73 T HN 0.002 nan 8.240 nan 0.000 0.444 74 D N 1.206 121.624 120.400 0.030 0.000 2.117 74 D HA -0.003 4.666 4.640 0.049 0.000 0.197 74 D C 2.539 178.888 176.300 0.082 0.000 0.987 74 D CA 0.898 54.967 54.000 0.115 0.000 0.829 74 D CB -0.245 40.748 40.800 0.321 0.000 0.961 74 D HN 0.467 nan 8.370 nan 0.000 0.460 75 R N 0.312 120.853 120.500 0.068 0.000 2.073 75 R HA -0.109 4.260 4.340 0.049 0.000 0.234 75 R C 2.231 178.532 176.300 0.002 0.000 1.134 75 R CA 1.205 57.335 56.100 0.050 0.000 0.952 75 R CB -0.189 30.138 30.300 0.045 0.000 0.850 75 R HN 0.265 nan 8.270 nan 0.000 0.433 76 E N 0.353 120.538 120.200 -0.025 0.000 2.072 76 E HA -0.128 4.252 4.350 0.049 0.000 0.191 76 E C 1.766 178.307 176.600 -0.098 0.000 0.985 76 E CA 1.355 57.721 56.400 -0.057 0.000 0.801 76 E CB 0.147 29.812 29.700 -0.058 0.000 0.750 76 E HN 0.137 nan 8.360 nan 0.000 0.452 77 S N 0.490 116.131 115.700 -0.098 0.000 2.382 77 S HA -0.108 4.392 4.470 0.049 0.000 0.228 77 S C 1.883 176.361 174.600 -0.205 0.000 1.027 77 S CA 0.724 58.825 58.200 -0.165 0.000 0.991 77 S CB -0.197 62.917 63.200 -0.144 0.000 0.823 77 S HN 0.266 nan 8.310 nan 0.000 0.469 78 L N 1.004 122.169 121.223 -0.096 0.000 2.079 78 L HA -0.161 4.208 4.340 0.049 0.000 0.210 78 L C 2.702 179.505 176.870 -0.111 0.000 1.081 78 L CA 1.314 56.123 54.840 -0.052 0.000 0.752 78 L CB -0.379 41.727 42.059 0.077 0.000 0.896 78 L HN 0.250 nan 8.230 nan 0.000 0.433 79 R N -0.432 120.000 120.500 -0.113 0.000 2.075 79 R HA -0.129 4.240 4.340 0.049 0.000 0.232 79 R C 2.095 178.244 176.300 -0.251 0.000 1.126 79 R CA 1.447 57.468 56.100 -0.131 0.000 0.963 79 R CB -0.434 29.809 30.300 -0.095 0.000 0.858 79 R HN 0.402 nan 8.270 nan 0.000 0.435 80 N N 0.684 119.171 118.700 -0.355 0.000 2.104 80 N HA -0.150 4.619 4.740 0.049 0.000 0.190 80 N C 1.608 176.520 175.510 -0.996 0.000 1.024 80 N CA 0.998 53.652 53.050 -0.659 0.000 0.853 80 N CB -0.277 37.817 38.487 -0.656 0.000 1.008 80 N HN 0.054 nan 8.380 nan 0.000 0.424 81 L N 1.327 122.104 121.223 -0.742 0.000 2.056 81 L HA -0.018 4.351 4.340 0.049 0.000 0.207 81 L C 2.342 178.982 176.870 -0.383 0.000 1.078 81 L CA 1.237 55.653 54.840 -0.708 0.000 0.749 81 L CB -1.066 40.436 42.059 -0.928 0.000 0.901 81 L HN 0.203 nan 8.230 nan 0.000 0.433 82 R N -0.543 119.795 120.500 -0.270 0.000 2.083 82 R HA -0.170 4.199 4.340 0.049 0.000 0.237 82 R C 2.163 178.418 176.300 -0.076 0.000 1.137 82 R CA 1.606 57.633 56.100 -0.121 0.000 0.951 82 R CB -0.490 29.754 30.300 -0.093 0.000 0.851 82 R HN 0.445 nan 8.270 nan 0.000 0.434 83 G N -0.359 108.339 108.800 -0.169 0.000 2.418 83 G HA2 -0.256 3.733 3.960 0.049 0.000 0.217 83 G HA3 -0.256 3.733 3.960 0.049 0.000 0.217 83 G C 0.973 175.861 174.900 -0.019 0.000 1.158 83 G CA 0.552 45.589 45.100 -0.106 0.000 0.771 83 G HN 0.317 nan 8.290 nan 0.000 0.545 84 Y N -0.315 119.860 120.300 -0.210 0.000 2.315 84 Y HA -0.048 4.532 4.550 0.049 0.000 0.288 84 Y C 1.646 177.237 175.900 -0.515 0.000 1.154 84 Y CA -0.010 57.858 58.100 -0.386 0.000 1.229 84 Y CB -0.590 37.548 38.460 -0.536 0.000 0.980 84 Y HN 0.354 nan 8.280 nan 0.000 0.540 85 Y N -0.337 120.018 120.300 0.092 0.000 2.584 85 Y HA 0.201 4.781 4.550 0.050 0.000 0.254 85 Y C 0.361 176.289 175.900 0.047 0.000 1.177 85 Y CA -0.811 57.334 58.100 0.075 0.000 1.216 85 Y CB -0.372 38.153 38.460 0.108 0.000 1.172 85 Y HN 0.054 nan 8.280 nan 0.000 0.529 86 N N 1.048 119.820 118.700 0.119 0.000 2.721 86 N HA -0.232 4.537 4.740 0.049 0.000 0.249 86 N C -0.612 174.951 175.510 0.087 0.000 1.072 86 N CA 0.775 53.873 53.050 0.079 0.000 0.710 86 N CB -1.303 37.225 38.487 0.068 0.000 0.993 86 N HN 0.555 nan 8.380 nan 0.000 0.547 87 Q N 0.175 120.028 119.800 0.088 0.000 2.227 87 Q HA 0.453 4.822 4.340 0.049 0.000 0.245 87 Q C 0.683 176.727 176.000 0.073 0.000 0.926 87 Q CA -0.553 55.302 55.803 0.086 0.000 0.895 87 Q CB 1.190 29.954 28.738 0.044 0.000 1.230 87 Q HN 0.390 nan 8.270 nan 0.000 0.450 88 S N 0.475 116.232 115.700 0.095 0.000 2.614 88 S HA 0.076 4.575 4.470 0.049 0.000 0.265 88 S C 0.437 175.094 174.600 0.096 0.000 1.303 88 S CA -0.476 57.771 58.200 0.078 0.000 1.000 88 S CB 0.782 64.024 63.200 0.069 0.000 0.935 88 S HN 0.668 nan 8.310 nan 0.000 0.551 89 E N 0.514 120.755 120.200 0.069 0.000 2.511 89 E HA 0.082 4.461 4.350 0.049 0.000 0.196 89 E C 1.729 178.375 176.600 0.078 0.000 1.066 89 E CA 0.524 56.966 56.400 0.071 0.000 0.871 89 E CB -0.201 29.524 29.700 0.042 0.000 0.863 89 E HN 0.758 nan 8.360 nan 0.000 0.520 90 A N 1.245 124.110 122.820 0.074 0.000 2.081 90 A HA 0.164 4.514 4.320 0.049 0.000 0.214 90 A C 1.366 178.974 177.584 0.040 0.000 1.158 90 A CA 0.643 52.710 52.037 0.050 0.000 0.724 90 A CB 0.063 19.086 19.000 0.038 0.000 0.826 90 A HN 0.219 nan 8.150 nan 0.000 0.463 91 G N -0.746 108.092 108.800 0.063 0.000 2.437 91 G HA2 0.431 4.420 3.960 0.049 0.000 0.319 91 G HA3 0.431 4.420 3.960 0.049 0.000 0.319 91 G C -0.170 174.650 174.900 -0.134 0.000 1.158 91 G CA 0.230 45.303 45.100 -0.046 0.000 0.899 91 G HN 0.227 nan 8.290 nan 0.000 0.502 92 S N -0.162 115.378 115.700 -0.267 0.000 2.537 92 S HA 0.506 5.006 4.470 0.049 0.000 0.275 92 S C -0.455 173.803 174.600 -0.570 0.000 1.272 92 S CA -0.651 57.401 58.200 -0.247 0.000 1.050 92 S CB 0.206 63.321 63.200 -0.141 0.000 0.961 92 S HN 0.567 nan 8.310 nan 0.000 0.496 93 H N 1.636 120.697 119.070 -0.014 0.000 2.928 93 H HA 0.456 5.042 4.556 0.049 0.000 0.371 93 H C -0.796 174.506 175.328 -0.042 0.000 1.186 93 H CA -0.593 55.405 56.048 -0.083 0.000 1.134 93 H CB 1.908 31.659 29.762 -0.019 0.000 1.824 93 H HN 0.539 nan 8.280 nan 0.000 0.554 94 T N 2.333 116.881 114.554 -0.011 0.000 2.848 94 T HA 0.329 4.709 4.350 0.049 0.000 0.285 94 T C -0.699 174.087 174.700 0.143 0.000 0.995 94 T CA -0.642 61.489 62.100 0.053 0.000 0.970 94 T CB 1.518 70.388 68.868 0.004 0.000 0.976 94 T HN 0.189 nan 8.240 nan 0.000 0.441 95 L N 3.460 124.824 121.223 0.235 0.000 2.349 95 L HA 0.579 4.948 4.340 0.049 0.000 0.278 95 L C -0.786 176.271 176.870 0.312 0.000 0.996 95 L CA -0.201 54.822 54.840 0.304 0.000 0.825 95 L CB 1.592 43.819 42.059 0.281 0.000 1.243 95 L HN 0.628 nan 8.230 nan 0.000 0.412 96 Q N 3.545 123.556 119.800 0.351 0.000 2.345 96 Q HA 0.495 4.865 4.340 0.049 0.000 0.268 96 Q C -1.928 174.358 176.000 0.477 0.000 1.054 96 Q CA -0.489 55.536 55.803 0.369 0.000 0.835 96 Q CB 2.662 31.569 28.738 0.281 0.000 1.339 96 Q HN 0.658 nan 8.270 nan 0.000 0.447 97 W N 4.227 125.641 121.300 0.189 0.000 2.957 97 W HA 0.592 5.281 4.660 0.049 0.000 0.336 97 W C -1.847 174.681 176.519 0.014 0.000 1.087 97 W CA -0.912 56.372 57.345 -0.102 0.000 1.235 97 W CB 1.700 31.043 29.460 -0.195 0.000 1.399 97 W HN 0.497 nan 8.180 nan 0.000 0.480 98 M N 7.933 127.500 119.600 -0.055 0.000 2.393 98 M HA 0.438 4.948 4.480 0.049 0.000 0.299 98 M C -1.993 174.090 176.300 -0.362 0.000 1.103 98 M CA -0.623 54.478 55.300 -0.332 0.000 0.910 98 M CB 1.962 34.449 32.600 -0.189 0.000 1.659 98 M HN 0.564 nan 8.290 nan 0.000 0.445 99 Y N 1.394 121.386 120.300 -0.514 0.000 2.625 99 Y HA 0.937 5.517 4.550 0.050 0.000 0.338 99 Y C -0.496 175.362 175.900 -0.070 0.000 1.123 99 Y CA -0.375 57.588 58.100 -0.229 0.000 1.046 99 Y CB 1.238 39.527 38.460 -0.285 0.000 1.299 99 Y HN 0.944 nan 8.280 nan 0.000 0.464 100 G N -0.663 108.338 108.800 0.335 0.000 2.327 100 G HA2 0.445 4.435 3.960 0.049 0.000 0.291 100 G HA3 0.445 4.435 3.960 0.049 0.000 0.291 100 G C -1.763 173.363 174.900 0.377 0.000 1.290 100 G CA -0.468 44.813 45.100 0.302 0.000 0.857 100 G HN 1.593 nan 8.290 nan 0.000 0.520 101 c N -0.744 118.030 118.600 0.291 0.000 2.797 101 c HA 0.862 5.461 4.570 0.049 0.000 0.306 101 c C -1.273 172.954 174.090 0.229 0.000 1.207 101 c CA -1.291 55.185 56.329 0.246 0.000 1.507 101 c CB 1.574 44.177 42.510 0.155 0.000 2.028 101 c HN 0.678 nan 8.230 nan 0.000 0.475 102 D N 1.567 122.098 120.400 0.219 0.000 2.192 102 D HA 0.626 5.295 4.640 0.049 0.000 0.246 102 D C -0.007 176.355 176.300 0.104 0.000 1.042 102 D CA -0.036 54.068 54.000 0.172 0.000 0.847 102 D CB 2.064 42.982 40.800 0.197 0.000 1.186 102 D HN 0.881 nan 8.370 nan 0.000 0.461 103 V N -0.966 119.006 119.914 0.096 0.000 2.864 103 V HA 0.963 5.112 4.120 0.049 0.000 0.314 103 V C 0.521 176.647 176.094 0.053 0.000 1.073 103 V CA -0.822 61.519 62.300 0.069 0.000 0.956 103 V CB 1.626 33.492 31.823 0.072 0.000 1.023 103 V HN 0.467 nan 8.190 nan 0.000 0.435 104 G N 1.476 110.295 108.800 0.032 0.000 2.557 104 G HA2 0.539 4.529 3.960 0.049 0.000 0.292 104 G HA3 0.539 4.529 3.960 0.049 0.000 0.292 104 G C -1.644 173.272 174.900 0.028 0.000 1.237 104 G CA -1.188 43.919 45.100 0.013 0.000 0.978 104 G HN 0.642 nan 8.290 nan 0.000 0.498 105 P HA -0.149 nan 4.420 nan 0.000 0.218 105 P C 1.147 178.467 177.300 0.032 0.000 1.152 105 P CA 1.726 64.841 63.100 0.026 0.000 0.857 105 P CB 0.142 31.844 31.700 0.002 0.000 0.787 106 D N -2.523 117.887 120.400 0.017 0.000 2.328 106 D HA 0.085 4.754 4.640 0.049 0.000 0.226 106 D C 1.380 177.683 176.300 0.005 0.000 1.066 106 D CA 0.583 54.587 54.000 0.007 0.000 0.861 106 D CB -0.844 39.955 40.800 -0.001 0.000 0.912 106 D HN 0.256 nan 8.370 nan 0.000 0.521 107 G N 0.640 109.451 108.800 0.018 0.000 2.179 107 G HA2 -0.324 3.666 3.960 0.049 0.000 0.260 107 G HA3 -0.324 3.666 3.960 0.049 0.000 0.260 107 G C 0.296 175.198 174.900 0.003 0.000 0.977 107 G CA -0.030 45.075 45.100 0.009 0.000 0.641 107 G HN 0.454 nan 8.290 nan 0.000 0.533 108 R N -0.438 120.064 120.500 0.004 0.000 2.459 108 R HA 0.531 4.900 4.340 0.049 0.000 0.281 108 R C 0.395 176.698 176.300 0.006 0.000 1.050 108 R CA -0.943 55.156 56.100 -0.001 0.000 1.055 108 R CB 1.073 31.370 30.300 -0.006 0.000 1.045 108 R HN 0.212 nan 8.270 nan 0.000 0.495 109 L N 3.495 124.718 121.223 0.001 0.000 2.628 109 L HA -0.078 4.291 4.340 0.049 0.000 0.274 109 L C 0.553 177.422 176.870 -0.002 0.000 1.209 109 L CA 0.871 55.713 54.840 0.003 0.000 0.930 109 L CB 0.218 42.273 42.059 -0.007 0.000 1.183 109 L HN 0.680 nan 8.230 nan 0.000 0.492 110 L N 4.796 126.023 121.223 0.006 0.000 2.189 110 L HA 0.223 4.592 4.340 0.049 0.000 0.199 110 L C 0.795 177.644 176.870 -0.035 0.000 1.074 110 L CA 0.493 55.331 54.840 -0.004 0.000 0.783 110 L CB -0.191 41.877 42.059 0.015 0.000 0.955 110 L HN 0.811 nan 8.230 nan 0.000 0.460 111 R N -1.123 119.347 120.500 -0.050 0.000 2.728 111 R HA 0.570 4.939 4.340 0.049 0.000 0.274 111 R C -1.045 175.134 176.300 -0.201 0.000 1.032 111 R CA -0.554 55.452 56.100 -0.158 0.000 0.866 111 R CB 0.808 30.957 30.300 -0.253 0.000 1.263 111 R HN -0.089 nan 8.270 nan 0.000 0.475 112 G N 0.304 108.939 108.800 -0.274 0.000 2.568 112 G HA2 0.713 4.703 3.960 0.049 0.000 0.313 112 G HA3 0.713 4.703 3.960 0.049 0.000 0.313 112 G C -1.733 172.918 174.900 -0.414 0.000 1.227 112 G CA -0.802 44.198 45.100 -0.167 0.000 0.979 112 G HN 0.390 nan 8.290 nan 0.000 0.486 113 Y N -0.986 119.378 120.300 0.107 0.000 2.534 113 Y HA 0.554 5.133 4.550 0.050 0.000 0.345 113 Y C -0.177 175.823 175.900 0.167 0.000 1.031 113 Y CA -0.980 57.185 58.100 0.109 0.000 1.022 113 Y CB 3.072 41.578 38.460 0.077 0.000 1.292 113 Y HN 0.628 nan 8.280 nan 0.000 0.459 114 N N 2.279 121.194 118.700 0.359 0.000 2.752 114 N HA 0.290 5.060 4.740 0.049 0.000 0.268 114 N C -1.964 173.817 175.510 0.451 0.000 1.190 114 N CA -0.494 52.798 53.050 0.403 0.000 0.897 114 N CB 0.883 39.613 38.487 0.405 0.000 1.515 114 N HN 0.686 nan 8.380 nan 0.000 0.567 115 Q N 1.675 121.675 119.800 0.333 0.000 2.534 115 Q HA 0.558 4.927 4.340 0.049 0.000 0.290 115 Q C -1.599 174.514 176.000 0.188 0.000 0.991 115 Q CA -0.772 55.263 55.803 0.386 0.000 0.783 115 Q CB 1.780 30.738 28.738 0.366 0.000 1.470 115 Q HN 0.293 nan 8.270 nan 0.000 0.406 116 F N -0.339 119.902 119.950 0.485 0.000 2.599 116 F HA 0.870 5.427 4.527 0.049 0.000 0.311 116 F C -0.642 175.387 175.800 0.382 0.000 1.076 116 F CA -0.729 57.532 58.000 0.434 0.000 0.937 116 F CB 2.702 41.928 39.000 0.377 0.000 1.282 116 F HN 0.845 nan 8.300 nan 0.000 0.460 117 A N 1.343 124.480 122.820 0.529 0.000 2.475 117 A HA 0.736 5.085 4.320 0.049 0.000 0.301 117 A C -2.472 175.338 177.584 0.376 0.000 1.059 117 A CA -0.633 51.652 52.037 0.413 0.000 0.710 117 A CB 1.386 20.562 19.000 0.293 0.000 1.288 117 A HN 0.705 nan 8.150 nan 0.000 0.408 118 Y N 1.318 121.719 120.300 0.168 0.000 2.350 118 Y HA 0.448 5.028 4.550 0.050 0.000 0.338 118 Y C -0.216 175.714 175.900 0.051 0.000 0.961 118 Y CA -0.823 57.310 58.100 0.055 0.000 1.100 118 Y CB 1.177 39.604 38.460 -0.055 0.000 1.179 118 Y HN 0.881 nan 8.280 nan 0.000 0.454 119 D N 4.555 124.706 120.400 -0.415 0.000 2.708 119 D HA -0.189 4.481 4.640 0.049 0.000 0.236 119 D C 1.178 177.412 176.300 -0.109 0.000 1.146 119 D CA 1.977 55.779 54.000 -0.329 0.000 0.662 119 D CB -1.158 39.347 40.800 -0.492 0.000 1.059 119 D HN 1.271 nan 8.370 nan 0.000 0.428 120 G N -0.892 107.902 108.800 -0.011 0.000 2.179 120 G HA2 -0.374 3.615 3.960 0.049 0.000 0.260 120 G HA3 -0.374 3.615 3.960 0.049 0.000 0.260 120 G C 0.241 175.184 174.900 0.071 0.000 0.977 120 G CA 0.792 45.914 45.100 0.037 0.000 0.641 120 G HN 0.497 nan 8.290 nan 0.000 0.533 121 K N 1.122 121.581 120.400 0.098 0.000 2.221 121 K HA 0.428 4.778 4.320 0.049 0.000 0.258 121 K C -0.354 176.377 176.600 0.219 0.000 0.944 121 K CA -0.938 55.428 56.287 0.132 0.000 0.823 121 K CB 1.415 33.978 32.500 0.106 0.000 1.113 121 K HN 0.131 nan 8.250 nan 0.000 0.431 122 D N 1.866 122.390 120.400 0.207 0.000 2.533 122 D HA -0.127 4.543 4.640 0.049 0.000 0.236 122 D C -0.145 176.345 176.300 0.318 0.000 1.137 122 D CA 1.050 55.205 54.000 0.259 0.000 0.867 122 D CB 0.540 41.461 40.800 0.201 0.000 1.170 122 D HN 0.554 nan 8.370 nan 0.000 0.474 123 Y N 3.150 123.595 120.300 0.242 0.000 2.583 123 Y HA 0.352 4.931 4.550 0.049 0.000 0.270 123 Y C 0.181 176.180 175.900 0.165 0.000 1.113 123 Y CA 0.079 58.305 58.100 0.210 0.000 1.307 123 Y CB 0.768 39.369 38.460 0.234 0.000 1.369 123 Y HN 0.399 nan 8.280 nan 0.000 0.506 124 I N 0.805 121.588 120.570 0.355 0.000 2.752 124 I HA 0.660 4.859 4.170 0.049 0.000 0.295 124 I C -1.850 174.609 176.117 0.570 0.000 1.219 124 I CA -1.034 60.428 61.300 0.270 0.000 1.030 124 I CB 2.069 40.082 38.000 0.021 0.000 1.259 124 I HN 0.170 nan 8.210 nan 0.000 0.423 125 A N 6.340 129.493 122.820 0.556 0.000 2.422 125 A HA 0.642 4.991 4.320 0.049 0.000 0.302 125 A C -1.579 176.336 177.584 0.551 0.000 1.041 125 A CA -0.529 51.843 52.037 0.558 0.000 0.708 125 A CB 1.635 20.848 19.000 0.355 0.000 1.257 125 A HN 0.642 nan 8.150 nan 0.000 0.414 126 L N 2.290 123.742 121.223 0.381 0.000 2.410 126 L HA 0.233 4.603 4.340 0.049 0.000 0.273 126 L C 0.189 177.020 176.870 -0.064 0.000 1.152 126 L CA 0.125 54.855 54.840 -0.184 0.000 0.855 126 L CB -0.000 41.887 42.059 -0.286 0.000 1.129 126 L HN 0.724 nan 8.230 nan 0.000 0.463 127 N N 3.045 121.662 118.700 -0.137 0.000 2.354 127 N HA -0.016 4.754 4.740 0.049 0.000 0.246 127 N C 0.702 176.154 175.510 -0.096 0.000 1.285 127 N CA -0.107 52.904 53.050 -0.064 0.000 0.925 127 N CB 0.402 38.858 38.487 -0.052 0.000 1.174 127 N HN 0.726 nan 8.380 nan 0.000 0.478 128 E N 0.183 120.337 120.200 -0.077 0.000 2.204 128 E HA -0.203 4.177 4.350 0.049 0.000 0.195 128 E C 0.316 176.853 176.600 -0.104 0.000 0.990 128 E CA 0.989 57.323 56.400 -0.111 0.000 0.821 128 E CB 0.044 29.689 29.700 -0.092 0.000 0.750 128 E HN 0.550 nan 8.360 nan 0.000 0.477 129 D N 0.517 120.864 120.400 -0.088 0.000 2.351 129 D HA -0.213 4.457 4.640 0.049 0.000 0.216 129 D C 1.087 177.328 176.300 -0.099 0.000 0.968 129 D CA 0.582 54.533 54.000 -0.081 0.000 0.899 129 D CB -0.478 40.283 40.800 -0.066 0.000 0.907 129 D HN 0.400 nan 8.370 nan 0.000 0.514 130 L N -0.976 120.167 121.223 -0.133 0.000 4.001 130 L HA -0.260 4.109 4.340 0.049 0.000 0.413 130 L C 0.597 177.363 176.870 -0.173 0.000 1.185 130 L CA 0.592 55.342 54.840 -0.150 0.000 0.963 130 L CB -2.372 39.635 42.059 -0.086 0.000 1.976 130 L HN 0.098 nan 8.230 nan 0.000 0.939 131 S N -2.430 113.147 115.700 -0.205 0.000 2.692 131 S HA 0.167 4.666 4.470 0.049 0.000 0.269 131 S C 0.472 174.948 174.600 -0.206 0.000 1.080 131 S CA 0.377 58.482 58.200 -0.159 0.000 1.058 131 S CB 1.049 64.201 63.200 -0.080 0.000 0.982 131 S HN 0.627 nan 8.310 nan 0.000 0.534 132 S N -0.209 115.329 115.700 -0.270 0.000 2.667 132 S HA 0.810 5.309 4.470 0.049 0.000 0.292 132 S C -1.807 172.601 174.600 -0.320 0.000 1.126 132 S CA -0.857 57.230 58.200 -0.188 0.000 0.881 132 S CB 1.229 64.410 63.200 -0.032 0.000 1.132 132 S HN 0.367 nan 8.310 nan 0.000 0.492 133 W N 0.086 121.435 121.300 0.081 0.000 2.761 133 W HA 0.613 5.302 4.660 0.048 0.000 0.340 133 W C -0.579 175.974 176.519 0.057 0.000 1.072 133 W CA -0.530 56.874 57.345 0.097 0.000 1.215 133 W CB 2.282 31.804 29.460 0.104 0.000 1.420 133 W HN 0.590 nan 8.180 nan 0.000 0.519 134 T N 2.411 117.161 114.554 0.326 0.000 2.791 134 T HA 0.637 5.016 4.350 0.049 0.000 0.288 134 T C -0.408 174.381 174.700 0.148 0.000 0.999 134 T CA -0.470 61.742 62.100 0.187 0.000 0.952 134 T CB 0.866 69.819 68.868 0.142 0.000 0.938 134 T HN 0.476 nan 8.240 nan 0.000 0.444 135 A N 2.074 124.915 122.820 0.035 0.000 2.292 135 A HA 0.760 5.109 4.320 0.049 0.000 0.319 135 A C 1.276 178.804 177.584 -0.092 0.000 1.206 135 A CA -0.595 51.377 52.037 -0.108 0.000 0.835 135 A CB 0.602 19.475 19.000 -0.211 0.000 1.164 135 A HN 0.954 nan 8.150 nan 0.000 0.505 136 A N 1.988 124.738 122.820 -0.117 0.000 2.067 136 A HA 0.340 4.690 4.320 0.049 0.000 0.217 136 A C 0.602 178.163 177.584 -0.038 0.000 1.156 136 A CA 1.636 53.655 52.037 -0.030 0.000 0.683 136 A CB -0.342 18.681 19.000 0.038 0.000 0.808 136 A HN 0.971 nan 8.150 nan 0.000 0.455 137 D N -4.848 115.486 120.400 -0.111 0.000 2.692 137 D HA 0.197 4.867 4.640 0.049 0.000 0.303 137 D C 0.560 176.764 176.300 -0.160 0.000 1.278 137 D CA 0.297 54.254 54.000 -0.071 0.000 0.852 137 D CB -0.188 40.641 40.800 0.048 0.000 1.375 137 D HN -0.038 nan 8.370 nan 0.000 0.453 138 T N -3.081 111.390 114.554 -0.138 0.000 2.962 138 T HA 0.085 4.464 4.350 0.049 0.000 0.270 138 T C 1.812 176.312 174.700 -0.332 0.000 1.088 138 T CA 1.282 63.260 62.100 -0.203 0.000 1.127 138 T CB -0.518 68.257 68.868 -0.155 0.000 0.883 138 T HN 0.579 nan 8.240 nan 0.000 0.493 139 A N 2.001 124.596 122.820 -0.376 0.000 1.855 139 A HA 0.422 4.772 4.320 0.049 0.000 0.215 139 A C 2.832 180.059 177.584 -0.595 0.000 1.191 139 A CA 1.551 53.247 52.037 -0.568 0.000 0.613 139 A CB -1.419 17.160 19.000 -0.702 0.000 0.829 139 A HN 0.699 nan 8.150 nan 0.000 0.442 140 A N -0.680 121.734 122.820 -0.678 0.000 2.019 140 A HA -0.214 4.135 4.320 0.049 0.000 0.219 140 A C 2.056 179.247 177.584 -0.655 0.000 1.164 140 A CA 1.670 53.073 52.037 -1.056 0.000 0.644 140 A CB -0.570 17.646 19.000 -1.306 0.000 0.805 140 A HN 0.675 nan 8.150 nan 0.000 0.449 141 Q N -0.607 118.906 119.800 -0.477 0.000 2.170 141 Q HA -0.142 4.227 4.340 0.049 0.000 0.203 141 Q C 1.870 177.628 176.000 -0.404 0.000 0.976 141 Q CA 1.204 56.788 55.803 -0.364 0.000 0.858 141 Q CB -0.262 28.318 28.738 -0.263 0.000 0.907 141 Q HN 0.628 nan 8.270 nan 0.000 0.433 142 I N 0.377 120.643 120.570 -0.507 0.000 2.142 142 I HA -0.226 3.974 4.170 0.049 0.000 0.240 142 I C 2.164 177.979 176.117 -0.504 0.000 1.078 142 I CA 1.543 62.528 61.300 -0.526 0.000 1.343 142 I CB -1.609 35.910 38.000 -0.801 0.000 1.046 142 I HN 0.190 nan 8.210 nan 0.000 0.405 143 T N 0.625 114.821 114.554 -0.597 0.000 2.720 143 T HA -0.276 4.103 4.350 0.049 0.000 0.268 143 T C 1.868 175.988 174.700 -0.966 0.000 1.037 143 T CA 1.776 63.399 62.100 -0.795 0.000 1.144 143 T CB -0.311 68.042 68.868 -0.858 0.000 0.864 143 T HN 0.397 nan 8.240 nan 0.000 0.444 144 Q N 0.828 120.178 119.800 -0.750 0.000 2.030 144 Q HA -0.184 4.185 4.340 0.049 0.000 0.204 144 Q C 2.485 178.263 176.000 -0.370 0.000 0.986 144 Q CA 1.507 56.945 55.803 -0.608 0.000 0.843 144 Q CB -0.070 28.453 28.738 -0.358 0.000 0.904 144 Q HN 0.459 nan 8.270 nan 0.000 0.420 145 R N 0.168 120.497 120.500 -0.284 0.000 2.096 145 R HA -0.159 4.211 4.340 0.049 0.000 0.240 145 R C 2.451 178.679 176.300 -0.119 0.000 1.139 145 R CA 1.957 57.959 56.100 -0.163 0.000 0.952 145 R CB -0.166 30.038 30.300 -0.160 0.000 0.854 145 R HN 0.241 nan 8.270 nan 0.000 0.436 146 K N -0.574 119.726 120.400 -0.167 0.000 2.032 146 K HA -0.180 4.169 4.320 0.049 0.000 0.209 146 K C 1.881 178.553 176.600 0.120 0.000 1.048 146 K CA 1.468 57.730 56.287 -0.042 0.000 0.927 146 K CB -0.140 32.326 32.500 -0.056 0.000 0.712 146 K HN 0.234 nan 8.250 nan 0.000 0.441 147 W N 1.733 122.882 121.300 -0.252 0.000 2.436 147 W HA -0.028 4.661 4.660 0.048 0.000 0.284 147 W C 1.778 178.252 176.519 -0.074 0.000 1.225 147 W CA 0.415 57.610 57.345 -0.250 0.000 1.271 147 W CB -0.609 28.489 29.460 -0.603 0.000 1.114 147 W HN 0.220 nan 8.180 nan 0.000 0.559 148 E N 0.035 120.321 120.200 0.143 0.000 2.047 148 E HA -0.123 4.256 4.350 0.049 0.000 0.191 148 E C 2.374 179.049 176.600 0.124 0.000 0.987 148 E CA 1.424 57.934 56.400 0.184 0.000 0.799 148 E CB -0.436 29.344 29.700 0.133 0.000 0.752 148 E HN 0.087 nan 8.360 nan 0.000 0.449 149 A N 1.375 124.240 122.820 0.075 0.000 1.940 149 A HA -0.148 4.202 4.320 0.049 0.000 0.219 149 A C 2.293 179.913 177.584 0.060 0.000 1.176 149 A CA 1.772 53.840 52.037 0.052 0.000 0.631 149 A CB -0.548 18.467 19.000 0.026 0.000 0.814 149 A HN 0.287 nan 8.150 nan 0.000 0.446 150 A N -1.716 121.150 122.820 0.077 0.000 2.238 150 A HA 0.233 4.583 4.320 0.049 0.000 0.208 150 A C 1.132 178.754 177.584 0.065 0.000 1.177 150 A CA 0.531 52.602 52.037 0.056 0.000 0.804 150 A CB -0.347 18.675 19.000 0.036 0.000 0.823 150 A HN 0.495 nan 8.150 nan 0.000 0.482 151 R N -1.206 119.359 120.500 0.109 0.000 3.416 151 R HA -0.222 4.147 4.340 0.049 0.000 0.263 151 R C 0.751 177.124 176.300 0.122 0.000 1.053 151 R CA 0.791 56.964 56.100 0.121 0.000 0.705 151 R CB -1.590 28.755 30.300 0.074 0.000 1.124 151 R HN 0.666 nan 8.270 nan 0.000 0.444 152 E N 0.862 121.160 120.200 0.164 0.000 2.150 152 E HA -0.047 4.333 4.350 0.049 0.000 0.193 152 E C 1.914 178.640 176.600 0.211 0.000 0.985 152 E CA 1.535 58.003 56.400 0.112 0.000 0.814 152 E CB -0.021 29.641 29.700 -0.064 0.000 0.752 152 E HN 0.500 nan 8.360 nan 0.000 0.466 153 A N 0.720 123.741 122.820 0.335 0.000 1.940 153 A HA -0.257 4.092 4.320 0.049 0.000 0.219 153 A C 2.032 179.639 177.584 0.038 0.000 1.176 153 A CA 1.843 53.942 52.037 0.103 0.000 0.631 153 A CB -0.603 18.349 19.000 -0.081 0.000 0.814 153 A HN 0.384 nan 8.150 nan 0.000 0.446 154 E N -0.617 119.620 120.200 0.061 0.000 2.077 154 E HA -0.199 4.180 4.350 0.049 0.000 0.193 154 E C 2.322 178.947 176.600 0.041 0.000 0.989 154 E CA 1.227 57.650 56.400 0.039 0.000 0.800 154 E CB -0.116 29.609 29.700 0.041 0.000 0.746 154 E HN 0.590 nan 8.360 nan 0.000 0.452 155 Q N 0.389 120.216 119.800 0.044 0.000 2.050 155 Q HA -0.134 4.236 4.340 0.049 0.000 0.202 155 Q C 2.468 178.508 176.000 0.067 0.000 0.980 155 Q CA 1.033 56.860 55.803 0.041 0.000 0.840 155 Q CB -0.359 28.383 28.738 0.007 0.000 0.898 155 Q HN 0.353 nan 8.270 nan 0.000 0.424 156 L N 0.429 121.690 121.223 0.062 0.000 2.012 156 L HA -0.198 4.171 4.340 0.049 0.000 0.210 156 L C 2.801 179.739 176.870 0.113 0.000 1.073 156 L CA 1.477 56.372 54.840 0.092 0.000 0.748 156 L CB -0.509 41.596 42.059 0.077 0.000 0.891 156 L HN 0.195 nan 8.230 nan 0.000 0.431 157 R N 0.290 120.822 120.500 0.053 0.000 2.091 157 R HA -0.225 4.145 4.340 0.049 0.000 0.238 157 R C 2.302 178.635 176.300 0.055 0.000 1.136 157 R CA 1.639 57.759 56.100 0.034 0.000 0.959 157 R CB -0.291 30.009 30.300 0.000 0.000 0.856 157 R HN 0.369 nan 8.270 nan 0.000 0.437 158 A N 0.038 122.899 122.820 0.068 0.000 1.902 158 A HA -0.225 4.124 4.320 0.049 0.000 0.217 158 A C 2.034 179.669 177.584 0.085 0.000 1.181 158 A CA 1.407 53.483 52.037 0.065 0.000 0.623 158 A CB -0.930 18.110 19.000 0.067 0.000 0.818 158 A HN 0.637 nan 8.150 nan 0.000 0.443 159 Y N 0.504 120.821 120.300 0.028 0.000 2.114 159 Y HA -0.172 4.407 4.550 0.049 0.000 0.284 159 Y C 1.954 177.901 175.900 0.079 0.000 1.143 159 Y CA 2.059 60.188 58.100 0.047 0.000 1.135 159 Y CB -0.303 38.162 38.460 0.007 0.000 0.980 159 Y HN 0.206 nan 8.280 nan 0.000 0.499 160 L N -0.150 121.123 121.223 0.084 0.000 2.156 160 L HA -0.144 4.225 4.340 0.049 0.000 0.208 160 L C 2.234 179.084 176.870 -0.033 0.000 1.095 160 L CA 1.475 56.340 54.840 0.041 0.000 0.770 160 L CB -0.420 41.726 42.059 0.145 0.000 0.914 160 L HN 0.274 nan 8.230 nan 0.000 0.439 161 E N -0.501 119.684 120.200 -0.024 0.000 2.299 161 E HA -0.021 4.358 4.350 0.049 0.000 0.193 161 E C 1.719 178.295 176.600 -0.041 0.000 0.998 161 E CA 0.664 57.049 56.400 -0.025 0.000 0.851 161 E CB 0.231 29.923 29.700 -0.012 0.000 0.795 161 E HN 0.530 nan 8.360 nan 0.000 0.492 162 G N 0.402 109.165 108.800 -0.062 0.000 2.508 162 G HA2 -0.078 3.911 3.960 0.049 0.000 0.217 162 G HA3 -0.078 3.911 3.960 0.049 0.000 0.217 162 G C 1.372 176.226 174.900 -0.077 0.000 2.004 162 G CA 0.429 45.499 45.100 -0.051 0.000 0.750 162 G HN 0.032 nan 8.290 nan 0.000 0.730 163 T N 0.642 115.139 114.554 -0.096 0.000 2.620 163 T HA -0.295 4.085 4.350 0.049 0.000 0.267 163 T C 2.291 176.948 174.700 -0.072 0.000 1.044 163 T CA 1.737 63.816 62.100 -0.034 0.000 1.161 163 T CB -0.800 68.022 68.868 -0.077 0.000 0.862 163 T HN 0.366 nan 8.240 nan 0.000 0.438 164 c N 1.038 119.377 118.600 -0.435 0.000 2.413 164 c HA -0.075 4.524 4.570 0.049 0.000 0.277 164 c C 2.826 176.930 174.090 0.023 0.000 1.228 164 c CA 0.853 57.063 56.329 -0.198 0.000 1.731 164 c CB -1.261 41.118 42.510 -0.218 0.000 2.042 164 c HN 0.430 nan 8.230 nan 0.000 0.468 165 V N 0.741 120.642 119.914 -0.021 0.000 2.343 165 V HA -0.215 3.935 4.120 0.049 0.000 0.247 165 V C 2.373 178.449 176.094 -0.031 0.000 1.051 165 V CA 2.457 64.754 62.300 -0.004 0.000 1.036 165 V CB -0.847 30.965 31.823 -0.019 0.000 0.654 165 V HN 0.617 nan 8.190 nan 0.000 0.451 166 E N -1.224 118.944 120.200 -0.055 0.000 2.077 166 E HA -0.242 4.137 4.350 0.049 0.000 0.193 166 E C 2.038 178.482 176.600 -0.259 0.000 0.989 166 E CA 1.747 58.053 56.400 -0.157 0.000 0.800 166 E CB -0.212 29.378 29.700 -0.183 0.000 0.746 166 E HN 0.714 nan 8.360 nan 0.000 0.452 167 W N 0.561 121.771 121.300 -0.150 0.000 2.418 167 W HA -0.077 4.612 4.660 0.049 0.000 0.292 167 W C 2.128 178.395 176.519 -0.420 0.000 1.213 167 W CA 0.116 57.292 57.345 -0.282 0.000 1.283 167 W CB -0.344 29.041 29.460 -0.125 0.000 1.119 167 W HN 0.119 nan 8.180 nan 0.000 0.542 168 L N 1.244 122.492 121.223 0.041 0.000 2.012 168 L HA -0.197 4.173 4.340 0.049 0.000 0.210 168 L C 2.278 179.087 176.870 -0.101 0.000 1.073 168 L CA 1.942 56.796 54.840 0.023 0.000 0.748 168 L CB -0.877 41.229 42.059 0.079 0.000 0.891 168 L HN -0.047 nan 8.230 nan 0.000 0.431 169 R N -0.889 119.534 120.500 -0.128 0.000 2.081 169 R HA -0.182 4.188 4.340 0.049 0.000 0.235 169 R C 2.444 178.616 176.300 -0.213 0.000 1.131 169 R CA 1.609 57.613 56.100 -0.159 0.000 0.960 169 R CB -0.462 29.753 30.300 -0.141 0.000 0.856 169 R HN 0.408 nan 8.270 nan 0.000 0.436 170 R N 0.427 120.755 120.500 -0.287 0.000 2.070 170 R HA -0.166 4.203 4.340 0.049 0.000 0.233 170 R C 1.978 178.154 176.300 -0.207 0.000 1.137 170 R CA 1.880 57.794 56.100 -0.310 0.000 0.945 170 R CB -0.273 29.721 30.300 -0.509 0.000 0.845 170 R HN 0.451 nan 8.270 nan 0.000 0.430 171 H N 0.003 118.985 119.070 -0.147 0.000 2.353 171 H HA -0.151 4.435 4.556 0.049 0.000 0.298 171 H C 2.195 177.168 175.328 -0.593 0.000 1.103 171 H CA 1.637 57.485 56.048 -0.333 0.000 1.293 171 H CB -0.088 29.471 29.762 -0.338 0.000 1.372 171 H HN 0.189 nan 8.280 nan 0.000 0.501 172 L N 0.277 121.298 121.223 -0.338 0.000 2.083 172 L HA -0.189 4.181 4.340 0.049 0.000 0.209 172 L C 2.609 179.278 176.870 -0.334 0.000 1.083 172 L CA 1.243 55.837 54.840 -0.411 0.000 0.752 172 L CB -0.194 41.629 42.059 -0.393 0.000 0.899 172 L HN 0.296 nan 8.230 nan 0.000 0.433 173 E N 0.528 120.581 120.200 -0.245 0.000 2.028 173 E HA -0.172 4.207 4.350 0.049 0.000 0.190 173 E C 1.954 178.459 176.600 -0.158 0.000 0.984 173 E CA 1.281 57.575 56.400 -0.176 0.000 0.800 173 E CB -0.089 29.527 29.700 -0.140 0.000 0.758 173 E HN 0.284 nan 8.360 nan 0.000 0.448 174 N N -0.033 118.583 118.700 -0.139 0.000 2.149 174 N HA -0.095 4.675 4.740 0.049 0.000 0.188 174 N C 1.273 176.717 175.510 -0.111 0.000 1.019 174 N CA 1.483 54.505 53.050 -0.047 0.000 0.857 174 N CB -0.403 38.151 38.487 0.111 0.000 0.997 174 N HN 0.294 nan 8.380 nan 0.000 0.426 175 G N 0.904 109.427 108.800 -0.461 0.000 3.609 175 G HA2 0.013 4.003 3.960 0.049 0.000 0.280 175 G HA3 0.013 4.003 3.960 0.049 0.000 0.280 175 G C 1.207 175.855 174.900 -0.419 0.000 1.155 175 G CA -0.266 44.411 45.100 -0.705 0.000 0.876 175 G HN 0.384 nan 8.290 nan 0.000 0.535 176 K N 0.353 120.600 120.400 -0.255 0.000 2.211 176 K HA -0.080 4.269 4.320 0.049 0.000 0.204 176 K C 1.494 178.031 176.600 -0.105 0.000 1.047 176 K CA 1.359 57.541 56.287 -0.174 0.000 0.935 176 K CB -0.055 32.372 32.500 -0.122 0.000 0.728 176 K HN 0.313 nan 8.250 nan 0.000 0.452 177 E N 0.569 120.722 120.200 -0.077 0.000 2.268 177 E HA -0.109 4.271 4.350 0.049 0.000 0.195 177 E C 1.517 178.096 176.600 -0.035 0.000 0.995 177 E CA 1.691 58.070 56.400 -0.034 0.000 0.836 177 E CB 0.147 29.842 29.700 -0.008 0.000 0.763 177 E HN 0.715 nan 8.360 nan 0.000 0.491 178 T N -2.294 112.217 114.554 -0.072 0.000 3.174 178 T HA 0.129 4.508 4.350 0.049 0.000 0.252 178 T C 1.897 176.534 174.700 -0.105 0.000 0.984 178 T CA -0.342 61.705 62.100 -0.088 0.000 1.113 178 T CB -0.383 68.452 68.868 -0.056 0.000 1.088 178 T HN -0.028 nan 8.240 nan 0.000 0.442 179 L N 0.886 122.022 121.223 -0.145 0.000 2.141 179 L HA 0.068 4.438 4.340 0.049 0.000 0.209 179 L C 2.317 179.223 176.870 0.060 0.000 1.094 179 L CA 1.282 56.080 54.840 -0.070 0.000 0.763 179 L CB -0.566 41.309 42.059 -0.306 0.000 0.908 179 L HN 0.345 nan 8.230 nan 0.000 0.437 180 Q N -0.228 119.569 119.800 -0.005 0.000 2.201 180 Q HA 0.143 4.512 4.340 0.049 0.000 0.217 180 Q C 0.156 176.220 176.000 0.106 0.000 0.860 180 Q CA -0.096 55.753 55.803 0.076 0.000 0.984 180 Q CB 0.574 29.308 28.738 -0.007 0.000 1.095 180 Q HN 0.230 nan 8.270 nan 0.000 0.477 181 R N 0.845 121.420 120.500 0.126 0.000 2.360 181 R HA 0.560 4.929 4.340 0.049 0.000 0.318 181 R C -1.292 175.162 176.300 0.257 0.000 0.950 181 R CA -0.247 55.936 56.100 0.138 0.000 0.837 181 R CB 1.152 31.497 30.300 0.076 0.000 1.165 181 R HN 0.064 nan 8.270 nan 0.000 0.458 182 A N 4.043 127.017 122.820 0.255 0.000 2.301 182 A HA 0.295 4.644 4.320 0.049 0.000 0.298 182 A C -0.903 176.875 177.584 0.323 0.000 1.185 182 A CA -0.598 51.648 52.037 0.349 0.000 0.830 182 A CB 0.635 19.786 19.000 0.252 0.000 1.112 182 A HN 0.715 nan 8.150 nan 0.000 0.508 183 D N 4.448 125.086 120.400 0.396 0.000 2.329 183 D HA 0.401 5.071 4.640 0.049 0.000 0.232 183 D C -2.465 173.975 176.300 0.234 0.000 1.088 183 D CA -1.022 53.141 54.000 0.272 0.000 0.835 183 D CB 1.674 42.620 40.800 0.243 0.000 1.078 183 D HN 0.324 nan 8.370 nan 0.000 0.495 184 P HA 0.212 nan 4.420 nan 0.000 0.274 184 P C -2.635 174.677 177.300 0.019 0.000 1.237 184 P CA -1.414 61.725 63.100 0.065 0.000 0.793 184 P CB 0.185 31.945 31.700 0.100 0.000 0.977 185 P HA 0.190 nan 4.420 nan 0.000 0.275 185 P C -0.587 176.773 177.300 0.101 0.000 1.227 185 P CA -0.001 63.136 63.100 0.062 0.000 0.781 185 P CB 0.530 32.145 31.700 -0.142 0.000 0.906 186 K N 1.449 121.949 120.400 0.166 0.000 2.258 186 K HA 0.412 4.762 4.320 0.049 0.000 0.284 186 K C 0.480 177.208 176.600 0.213 0.000 1.051 186 K CA -0.243 56.136 56.287 0.153 0.000 0.923 186 K CB 0.465 33.048 32.500 0.139 0.000 1.046 186 K HN 0.482 nan 8.250 nan 0.000 0.474 187 T N 0.456 115.124 114.554 0.190 0.000 2.863 187 T HA 0.520 4.899 4.350 0.049 0.000 0.285 187 T C -0.725 174.153 174.700 0.296 0.000 1.009 187 T CA -0.951 61.278 62.100 0.216 0.000 0.989 187 T CB 1.258 70.184 68.868 0.096 0.000 1.004 187 T HN 0.803 nan 8.240 nan 0.000 0.455 188 H N -0.474 118.716 119.070 0.199 0.000 3.037 188 H HA 0.611 5.188 4.556 0.035 0.000 0.336 188 H C -2.182 173.343 175.328 0.329 0.000 1.323 188 H CA -0.931 55.237 56.048 0.199 0.000 1.159 188 H CB 0.986 30.829 29.762 0.135 0.000 1.882 188 H HN 0.569 nan 8.280 nan 0.000 0.535 189 V N 2.136 122.228 119.914 0.297 0.000 2.513 189 V HA 0.462 4.611 4.120 0.049 0.000 0.299 189 V C 0.409 176.762 176.094 0.432 0.000 1.035 189 V CA -0.142 62.371 62.300 0.355 0.000 0.889 189 V CB 1.574 33.672 31.823 0.457 0.000 0.988 189 V HN 1.037 nan 8.190 nan 0.000 0.440 190 T N 0.525 115.288 114.554 0.349 0.000 2.932 190 T HA 0.567 4.947 4.350 0.049 0.000 0.289 190 T C -0.797 173.807 174.700 -0.159 0.000 1.039 190 T CA -0.651 61.563 62.100 0.190 0.000 1.024 190 T CB 1.923 70.937 68.868 0.243 0.000 1.090 190 T HN 0.735 nan 8.240 nan 0.000 0.496 191 H N 0.861 119.557 119.070 -0.623 0.000 2.609 191 H HA 0.375 4.960 4.556 0.048 0.000 0.344 191 H C -1.477 173.362 175.328 -0.815 0.000 1.040 191 H CA -0.497 55.039 56.048 -0.854 0.000 1.216 191 H CB 1.198 30.082 29.762 -1.463 0.000 1.529 191 H HN 0.901 nan 8.280 nan 0.000 0.519 192 H N 5.086 123.822 119.070 -0.556 0.000 2.953 192 H HA 0.262 4.850 4.556 0.053 0.000 0.290 192 H C -2.502 172.567 175.328 -0.432 0.000 1.113 192 H CA -1.698 54.147 56.048 -0.339 0.000 1.454 192 H CB 1.207 30.817 29.762 -0.253 0.000 1.525 192 H HN 0.474 nan 8.280 nan 0.000 0.505 193 P HA -0.041 nan 4.420 nan 0.000 0.261 193 P C 0.303 177.505 177.300 -0.162 0.000 1.173 193 P CA 0.586 63.565 63.100 -0.202 0.000 0.760 193 P CB 0.944 32.605 31.700 -0.064 0.000 0.783 194 I N 0.783 121.233 120.570 -0.201 0.000 2.947 194 I HA 0.004 4.204 4.170 0.049 0.000 0.263 194 I C 1.154 177.172 176.117 -0.163 0.000 1.130 194 I CA 0.907 62.100 61.300 -0.179 0.000 1.448 194 I CB 0.157 38.026 38.000 -0.218 0.000 1.222 194 I HN 0.438 nan 8.210 nan 0.000 0.453 195 S N -1.549 114.027 115.700 -0.206 0.000 2.727 195 S HA 0.252 4.751 4.470 0.049 0.000 0.278 195 S C -0.248 174.268 174.600 -0.141 0.000 1.186 195 S CA -0.689 57.402 58.200 -0.181 0.000 0.836 195 S CB 1.059 64.084 63.200 -0.292 0.000 1.186 195 S HN -0.044 nan 8.310 nan 0.000 0.499 196 D N 0.765 121.144 120.400 -0.036 0.000 2.309 196 D HA -0.017 4.652 4.640 0.049 0.000 0.212 196 D C 1.386 177.724 176.300 0.064 0.000 0.968 196 D CA 1.690 55.710 54.000 0.035 0.000 0.882 196 D CB -0.251 40.605 40.800 0.092 0.000 0.918 196 D HN 0.758 nan 8.370 nan 0.000 0.503 197 H N -1.663 117.394 119.070 -0.021 0.000 2.986 197 H HA 0.381 4.969 4.556 0.053 0.000 0.267 197 H C -0.104 175.201 175.328 -0.039 0.000 1.072 197 H CA -0.125 55.911 56.048 -0.020 0.000 1.202 197 H CB 0.840 30.593 29.762 -0.015 0.000 1.535 197 H HN 0.013 nan 8.280 nan 0.000 0.522 198 E N 0.682 120.670 120.200 -0.354 0.000 2.367 198 E HA 0.750 5.130 4.350 0.049 0.000 0.273 198 E C -1.286 175.141 176.600 -0.287 0.000 0.903 198 E CA -1.162 55.071 56.400 -0.278 0.000 0.764 198 E CB 2.900 32.408 29.700 -0.321 0.000 1.252 198 E HN 0.323 nan 8.360 nan 0.000 0.446 199 A N 0.901 123.521 122.820 -0.334 0.000 2.556 199 A HA 0.677 5.027 4.320 0.049 0.000 0.294 199 A C -0.832 176.445 177.584 -0.512 0.000 1.091 199 A CA -0.688 51.061 52.037 -0.479 0.000 0.704 199 A CB 1.861 20.395 19.000 -0.776 0.000 1.300 199 A HN 0.417 nan 8.150 nan 0.000 0.406 200 T N 1.729 115.987 114.554 -0.494 0.000 2.806 200 T HA 0.535 4.914 4.350 0.049 0.000 0.290 200 T C -0.343 174.066 174.700 -0.486 0.000 0.966 200 T CA 0.062 61.907 62.100 -0.425 0.000 1.060 200 T CB 0.166 68.862 68.868 -0.286 0.000 0.927 200 T HN 0.396 nan 8.240 nan 0.000 0.485 201 L N 3.657 124.563 121.223 -0.528 0.000 2.296 201 L HA 0.578 4.947 4.340 0.049 0.000 0.286 201 L C 0.339 177.093 176.870 -0.193 0.000 1.023 201 L CA -0.734 53.851 54.840 -0.425 0.000 0.812 201 L CB 1.434 43.080 42.059 -0.687 0.000 1.223 201 L HN 0.432 nan 8.230 nan 0.000 0.421 202 R N 2.895 123.430 120.500 0.059 0.000 2.439 202 R HA 0.412 4.781 4.340 0.049 0.000 0.310 202 R C -1.273 175.139 176.300 0.188 0.000 0.955 202 R CA -0.439 55.680 56.100 0.032 0.000 0.853 202 R CB 1.642 31.754 30.300 -0.313 0.000 1.171 202 R HN 0.690 nan 8.270 nan 0.000 0.449 203 c N 6.565 125.337 118.600 0.286 0.000 2.285 203 c HA 0.529 5.128 4.570 0.049 0.000 0.335 203 c C -0.886 173.184 174.090 -0.034 0.000 1.267 203 c CA -0.616 55.776 56.329 0.104 0.000 1.762 203 c CB -0.611 41.783 42.510 -0.193 0.000 2.365 203 c HN 0.877 nan 8.230 nan 0.000 0.527 204 W N 4.322 125.592 121.300 -0.051 0.000 2.496 204 W HA 0.613 5.258 4.660 -0.025 0.000 0.327 204 W C 0.009 176.575 176.519 0.078 0.000 1.086 204 W CA -0.396 56.964 57.345 0.025 0.000 1.222 204 W CB 1.361 30.708 29.460 -0.188 0.000 1.304 204 W HN 0.903 nan 8.180 nan 0.000 0.547 205 A N 4.399 127.468 122.820 0.414 0.000 2.335 205 A HA 0.887 5.236 4.320 0.049 0.000 0.304 205 A C -1.399 176.548 177.584 0.605 0.000 1.118 205 A CA -0.595 51.655 52.037 0.355 0.000 0.757 205 A CB 0.628 19.665 19.000 0.060 0.000 1.188 205 A HN 0.690 nan 8.150 nan 0.000 0.460 206 L N 1.217 122.750 121.223 0.517 0.000 2.371 206 L HA 0.737 5.107 4.340 0.049 0.000 0.262 206 L C 1.142 178.203 176.870 0.318 0.000 1.006 206 L CA -0.277 54.807 54.840 0.407 0.000 0.818 206 L CB 2.154 44.390 42.059 0.295 0.000 1.354 206 L HN 1.272 nan 8.230 nan 0.000 0.415 207 G N 1.445 110.320 108.800 0.125 0.000 2.160 207 G HA2 -0.296 3.694 3.960 0.049 0.000 0.251 207 G HA3 -0.296 3.694 3.960 0.049 0.000 0.251 207 G C -0.291 174.679 174.900 0.116 0.000 1.008 207 G CA 0.597 45.739 45.100 0.070 0.000 0.724 207 G HN 0.549 nan 8.290 nan 0.000 0.514 208 F N -1.339 118.673 119.950 0.104 0.000 2.432 208 F HA 0.861 5.415 4.527 0.044 0.000 0.329 208 F C -0.250 175.736 175.800 0.309 0.000 1.076 208 F CA -2.658 55.369 58.000 0.044 0.000 1.018 208 F CB 1.216 40.037 39.000 -0.298 0.000 1.201 208 F HN 0.180 nan 8.300 nan 0.000 0.489 209 Y N 3.324 123.878 120.300 0.422 0.000 2.442 209 Y HA 0.504 5.083 4.550 0.047 0.000 0.330 209 Y C -2.949 173.282 175.900 0.550 0.000 1.100 209 Y CA -2.499 55.889 58.100 0.479 0.000 1.034 209 Y CB 2.322 40.966 38.460 0.307 0.000 1.285 209 Y HN 0.523 nan 8.280 nan 0.000 0.440 210 P HA 0.222 nan 4.420 nan 0.000 0.297 210 P C -0.164 177.106 177.300 -0.051 0.000 1.303 210 P CA 0.375 63.058 63.100 -0.695 0.000 0.753 210 P CB 1.018 32.360 31.700 -0.596 0.000 1.281 211 A N -1.073 121.488 122.820 -0.431 0.000 2.014 211 A HA -0.077 4.272 4.320 0.049 0.000 0.218 211 A C 1.145 178.714 177.584 -0.025 0.000 1.163 211 A CA 0.941 52.648 52.037 -0.551 0.000 0.652 211 A CB -1.091 17.095 19.000 -1.355 0.000 0.808 211 A HN 0.583 nan 8.150 nan 0.000 0.449 212 E N 0.075 120.212 120.200 -0.105 0.000 2.417 212 E HA 0.391 4.770 4.350 0.049 0.000 0.261 212 E C -0.546 176.038 176.600 -0.027 0.000 1.000 212 E CA 0.449 56.794 56.400 -0.092 0.000 0.919 212 E CB -0.022 29.586 29.700 -0.153 0.000 0.955 212 E HN 0.417 nan 8.360 nan 0.000 0.455 213 I N 2.819 123.358 120.570 -0.052 0.000 2.984 213 I HA 0.351 4.551 4.170 0.049 0.000 0.303 213 I C -1.393 174.660 176.117 -0.105 0.000 1.381 213 I CA -0.395 60.842 61.300 -0.105 0.000 0.988 213 I CB 2.302 40.098 38.000 -0.339 0.000 1.307 213 I HN 0.466 nan 8.210 nan 0.000 0.460 214 T N 6.305 120.796 114.554 -0.105 0.000 2.840 214 T HA 0.578 4.957 4.350 0.049 0.000 0.287 214 T C -0.909 173.738 174.700 -0.088 0.000 0.991 214 T CA -0.396 61.656 62.100 -0.080 0.000 0.964 214 T CB 1.148 69.981 68.868 -0.059 0.000 0.954 214 T HN 0.269 nan 8.240 nan 0.000 0.438 215 L N 3.991 125.165 121.223 -0.081 0.000 2.356 215 L HA 0.733 5.102 4.340 0.049 0.000 0.277 215 L C 0.119 176.951 176.870 -0.064 0.000 0.996 215 L CA -0.756 54.027 54.840 -0.095 0.000 0.822 215 L CB 1.965 43.967 42.059 -0.096 0.000 1.256 215 L HN 0.786 nan 8.230 nan 0.000 0.413 216 T N -2.052 112.455 114.554 -0.077 0.000 2.916 216 T HA 0.520 4.899 4.350 0.049 0.000 0.305 216 T C -1.310 173.377 174.700 -0.022 0.000 1.119 216 T CA -0.720 61.383 62.100 0.005 0.000 1.008 216 T CB 1.383 70.269 68.868 0.030 0.000 1.129 216 T HN 0.356 nan 8.240 nan 0.000 0.480 217 W N 1.208 122.594 121.300 0.144 0.000 2.469 217 W HA 0.588 5.272 4.660 0.040 0.000 0.320 217 W C 0.348 176.973 176.519 0.177 0.000 1.086 217 W CA -0.524 56.939 57.345 0.198 0.000 1.211 217 W CB 1.666 31.246 29.460 0.200 0.000 1.298 217 W HN 0.643 nan 8.180 nan 0.000 0.525 218 Q N 2.600 122.699 119.800 0.498 0.000 2.345 218 Q HA 0.501 4.871 4.340 0.049 0.000 0.268 218 Q C -0.626 175.470 176.000 0.160 0.000 1.054 218 Q CA -1.225 54.736 55.803 0.263 0.000 0.835 218 Q CB 2.778 31.628 28.738 0.188 0.000 1.339 218 Q HN 0.366 nan 8.270 nan 0.000 0.447 219 R N 1.990 122.448 120.500 -0.069 0.000 2.439 219 R HA 0.145 4.514 4.340 0.049 0.000 0.310 219 R C -1.028 175.161 176.300 -0.186 0.000 0.955 219 R CA -0.210 55.653 56.100 -0.394 0.000 0.853 219 R CB 0.742 30.672 30.300 -0.616 0.000 1.171 219 R HN 0.678 nan 8.270 nan 0.000 0.449 220 D N 3.579 123.894 120.400 -0.142 0.000 2.737 220 D HA -0.203 4.466 4.640 0.049 0.000 0.233 220 D C 0.746 177.033 176.300 -0.021 0.000 1.155 220 D CA 1.900 55.867 54.000 -0.055 0.000 0.667 220 D CB -1.029 39.737 40.800 -0.056 0.000 1.060 220 D HN 1.082 nan 8.370 nan 0.000 0.427 221 G N -0.020 108.783 108.800 0.005 0.000 2.162 221 G HA2 -0.362 3.627 3.960 0.049 0.000 0.260 221 G HA3 -0.362 3.627 3.960 0.049 0.000 0.260 221 G C 0.053 174.943 174.900 -0.017 0.000 0.976 221 G CA 0.558 45.665 45.100 0.011 0.000 0.655 221 G HN 0.625 nan 8.290 nan 0.000 0.533 222 E N 0.968 121.158 120.200 -0.017 0.000 2.156 222 E HA 0.424 4.803 4.350 0.049 0.000 0.279 222 E C -0.517 176.086 176.600 0.006 0.000 0.965 222 E CA -0.924 55.467 56.400 -0.016 0.000 0.789 222 E CB 0.523 30.213 29.700 -0.018 0.000 1.098 222 E HN 0.136 nan 8.360 nan 0.000 0.397 223 D N 3.747 124.149 120.400 0.003 0.000 2.583 223 D HA -0.064 4.605 4.640 0.049 0.000 0.232 223 D C -0.044 176.295 176.300 0.065 0.000 1.128 223 D CA 0.625 54.647 54.000 0.036 0.000 0.859 223 D CB 0.737 41.543 40.800 0.011 0.000 1.169 223 D HN 0.417 nan 8.370 nan 0.000 0.481 224 Q N 1.920 121.794 119.800 0.124 0.000 2.375 224 Q HA 0.073 4.443 4.340 0.049 0.000 0.316 224 Q C 1.079 177.148 176.000 0.115 0.000 0.927 224 Q CA -0.104 55.778 55.803 0.131 0.000 1.029 224 Q CB 0.145 29.007 28.738 0.207 0.000 1.202 224 Q HN 0.419 nan 8.270 nan 0.000 0.431 225 T N 0.540 115.142 114.554 0.079 0.000 2.635 225 T HA -0.178 4.202 4.350 0.049 0.000 0.267 225 T C 1.613 176.346 174.700 0.054 0.000 1.040 225 T CA 1.247 63.384 62.100 0.063 0.000 1.156 225 T CB 0.187 69.077 68.868 0.037 0.000 0.863 225 T HN 0.301 nan 8.240 nan 0.000 0.430 226 Q N 0.775 120.601 119.800 0.044 0.000 2.369 226 Q HA -0.021 4.348 4.340 0.049 0.000 0.206 226 Q C 1.138 177.160 176.000 0.037 0.000 0.963 226 Q CA 0.903 56.726 55.803 0.034 0.000 0.894 226 Q CB -0.029 28.724 28.738 0.025 0.000 0.965 226 Q HN 0.626 nan 8.270 nan 0.000 0.475 227 D N 0.020 120.451 120.400 0.052 0.000 2.395 227 D HA 0.064 4.734 4.640 0.049 0.000 0.213 227 D C -0.305 176.026 176.300 0.050 0.000 1.110 227 D CA 0.152 54.180 54.000 0.046 0.000 0.835 227 D CB 0.888 41.720 40.800 0.053 0.000 0.965 227 D HN -0.004 nan 8.370 nan 0.000 0.505 228 T N 1.033 115.635 114.554 0.081 0.000 2.767 228 T HA 0.158 4.537 4.350 0.049 0.000 0.284 228 T C 0.012 174.767 174.700 0.091 0.000 0.973 228 T CA -0.472 61.698 62.100 0.117 0.000 0.996 228 T CB 2.433 71.424 68.868 0.205 0.000 0.927 228 T HN -0.036 nan 8.240 nan 0.000 0.456 229 E N 3.089 123.353 120.200 0.107 0.000 2.152 229 E HA 0.346 4.725 4.350 0.049 0.000 0.285 229 E C -1.220 175.423 176.600 0.072 0.000 1.043 229 E CA -0.655 55.802 56.400 0.095 0.000 0.839 229 E CB 0.465 30.260 29.700 0.157 0.000 1.069 229 E HN 0.314 nan 8.360 nan 0.000 0.399 230 L N 6.906 128.092 121.223 -0.062 0.000 2.342 230 L HA 0.267 4.636 4.340 0.049 0.000 0.276 230 L C -0.684 175.982 176.870 -0.339 0.000 0.997 230 L CA -0.817 53.929 54.840 -0.156 0.000 0.838 230 L CB 1.418 43.437 42.059 -0.065 0.000 1.224 230 L HN 0.408 nan 8.230 nan 0.000 0.416 231 V N 1.550 121.061 119.914 -0.671 0.000 3.003 231 V HA 0.408 4.557 4.120 0.049 0.000 0.305 231 V C 0.451 176.327 176.094 -0.363 0.000 1.078 231 V CA -0.767 61.142 62.300 -0.652 0.000 1.083 231 V CB 1.010 32.194 31.823 -1.066 0.000 1.039 231 V HN 0.897 nan 8.190 nan 0.000 0.481 232 E N 1.610 121.665 120.200 -0.242 0.000 2.413 232 E HA 0.083 4.462 4.350 0.049 0.000 0.263 232 E C -0.106 176.434 176.600 -0.099 0.000 1.015 232 E CA -0.280 56.037 56.400 -0.138 0.000 0.916 232 E CB 0.545 30.188 29.700 -0.096 0.000 0.947 232 E HN 0.895 nan 8.360 nan 0.000 0.440 233 T N 5.345 119.879 114.554 -0.033 0.000 2.908 233 T HA 0.050 4.429 4.350 0.049 0.000 0.301 233 T C 0.068 174.828 174.700 0.101 0.000 1.019 233 T CA 0.238 62.378 62.100 0.067 0.000 1.152 233 T CB 0.034 68.946 68.868 0.073 0.000 0.966 233 T HN 0.432 nan 8.240 nan 0.000 0.540 234 R N 3.350 123.949 120.500 0.166 0.000 2.686 234 R HA 0.575 4.945 4.340 0.049 0.000 0.286 234 R C -3.236 173.181 176.300 0.194 0.000 0.969 234 R CA -2.508 53.686 56.100 0.157 0.000 0.898 234 R CB 1.468 31.816 30.300 0.079 0.000 1.183 234 R HN 0.270 nan 8.270 nan 0.000 0.456 235 P HA 0.087 nan 4.420 nan 0.000 0.280 235 P C -0.079 177.122 177.300 -0.165 0.000 1.244 235 P CA -0.166 62.817 63.100 -0.196 0.000 0.784 235 P CB 1.718 33.335 31.700 -0.138 0.000 0.913 236 A N 3.178 125.845 122.820 -0.255 0.000 2.016 236 A HA 0.296 4.645 4.320 0.049 0.000 0.217 236 A C 1.669 179.180 177.584 -0.121 0.000 1.162 236 A CA 1.384 53.338 52.037 -0.139 0.000 0.662 236 A CB -1.176 17.742 19.000 -0.136 0.000 0.812 236 A HN 0.689 nan 8.150 nan 0.000 0.450 237 G N -0.106 108.595 108.800 -0.165 0.000 2.195 237 G HA2 -0.234 3.755 3.960 0.049 0.000 0.224 237 G HA3 -0.234 3.755 3.960 0.049 0.000 0.224 237 G C 0.202 175.037 174.900 -0.108 0.000 0.990 237 G CA 0.720 45.751 45.100 -0.115 0.000 0.639 237 G HN 0.830 nan 8.290 nan 0.000 0.514 238 D N -0.240 120.083 120.400 -0.128 0.000 2.501 238 D HA 0.311 4.980 4.640 0.049 0.000 0.226 238 D C 1.314 177.545 176.300 -0.115 0.000 1.198 238 D CA 0.442 54.382 54.000 -0.099 0.000 0.830 238 D CB -0.225 40.530 40.800 -0.076 0.000 1.014 238 D HN 1.143 nan 8.370 nan 0.000 0.496 239 R N -1.374 119.029 120.500 -0.161 0.000 3.415 239 R HA -0.232 4.138 4.340 0.049 0.000 0.433 239 R C -0.209 175.945 176.300 -0.244 0.000 0.524 239 R CA 1.685 57.690 56.100 -0.157 0.000 1.484 239 R CB -3.000 27.235 30.300 -0.109 0.000 2.053 239 R HN 0.310 nan 8.270 nan 0.000 0.346 240 T N -1.274 113.119 114.554 -0.269 0.000 2.824 240 T HA 0.668 5.047 4.350 0.049 0.000 0.277 240 T C 0.091 174.346 174.700 -0.740 0.000 0.975 240 T CA -0.356 61.575 62.100 -0.282 0.000 0.966 240 T CB 0.810 69.608 68.868 -0.117 0.000 1.054 240 T HN 0.212 nan 8.240 nan 0.000 0.533 241 F N -0.309 119.346 119.950 -0.492 0.000 2.598 241 F HA 0.594 5.149 4.527 0.046 0.000 0.327 241 F C 0.487 175.752 175.800 -0.892 0.000 1.057 241 F CA -1.018 56.581 58.000 -0.667 0.000 0.957 241 F CB 2.272 40.853 39.000 -0.698 0.000 1.278 241 F HN 0.574 nan 8.300 nan 0.000 0.484 242 Q N 0.934 120.642 119.800 -0.154 0.000 2.423 242 Q HA 0.653 5.023 4.340 0.049 0.000 0.278 242 Q C -1.432 174.791 176.000 0.372 0.000 1.097 242 Q CA -1.314 54.604 55.803 0.191 0.000 0.809 242 Q CB 3.734 32.619 28.738 0.245 0.000 1.391 242 Q HN 0.519 nan 8.270 nan 0.000 0.428 243 K N 1.340 122.019 120.400 0.465 0.000 2.578 243 K HA 0.466 4.815 4.320 0.049 0.000 0.269 243 K C -1.991 174.704 176.600 0.159 0.000 0.941 243 K CA -0.598 55.814 56.287 0.208 0.000 0.847 243 K CB 1.889 34.520 32.500 0.218 0.000 1.397 243 K HN 0.762 nan 8.250 nan 0.000 0.422 244 W N 0.942 122.162 121.300 -0.133 0.000 3.031 244 W HA 0.825 5.537 4.660 0.086 0.000 0.337 244 W C -1.844 174.562 176.519 -0.188 0.000 1.187 244 W CA -1.125 56.024 57.345 -0.326 0.000 1.166 244 W CB 1.359 30.276 29.460 -0.905 0.000 1.437 244 W HN 0.670 nan 8.180 nan 0.000 0.551 245 A N 1.329 124.355 122.820 0.343 0.000 2.393 245 A HA 0.879 5.228 4.320 0.049 0.000 0.306 245 A C -1.328 176.624 177.584 0.613 0.000 1.050 245 A CA -0.549 51.728 52.037 0.401 0.000 0.724 245 A CB 1.332 20.485 19.000 0.255 0.000 1.248 245 A HN 1.262 nan 8.150 nan 0.000 0.424 246 A N 1.146 124.257 122.820 0.485 0.000 2.435 246 A HA 0.845 5.195 4.320 0.049 0.000 0.304 246 A C -1.254 176.286 177.584 -0.073 0.000 1.064 246 A CA -0.651 51.486 52.037 0.167 0.000 0.727 246 A CB 1.746 20.758 19.000 0.020 0.000 1.284 246 A HN 1.682 nan 8.150 nan 0.000 0.415 247 V N 1.752 121.410 119.914 -0.426 0.000 2.841 247 V HA 0.501 4.651 4.120 0.049 0.000 0.310 247 V C -0.941 174.852 176.094 -0.501 0.000 1.090 247 V CA -0.452 61.554 62.300 -0.489 0.000 0.930 247 V CB 2.298 33.628 31.823 -0.820 0.000 1.014 247 V HN 0.781 nan 8.190 nan 0.000 0.425 248 V N 6.279 125.986 119.914 -0.344 0.000 2.383 248 V HA 0.514 4.664 4.120 0.049 0.000 0.275 248 V C -0.147 175.743 176.094 -0.340 0.000 1.036 248 V CA -0.339 61.769 62.300 -0.321 0.000 0.889 248 V CB 1.525 33.230 31.823 -0.196 0.000 0.985 248 V HN 0.740 nan 8.190 nan 0.000 0.459 249 V N 4.111 123.770 119.914 -0.426 0.000 2.604 249 V HA 0.721 4.870 4.120 0.049 0.000 0.305 249 V C -2.768 173.212 176.094 -0.190 0.000 1.043 249 V CA -2.986 59.066 62.300 -0.413 0.000 0.888 249 V CB 1.816 33.158 31.823 -0.801 0.000 0.995 249 V HN 0.635 nan 8.190 nan 0.000 0.429 250 P HA 0.189 nan 4.420 nan 0.000 0.265 250 P C 0.051 177.362 177.300 0.017 0.000 1.193 250 P CA 0.375 63.487 63.100 0.020 0.000 0.765 250 P CB 0.400 32.146 31.700 0.076 0.000 0.823 251 S N 2.342 118.057 115.700 0.025 0.000 2.558 251 S HA 0.261 4.760 4.470 0.049 0.000 0.293 251 S C 1.678 176.324 174.600 0.077 0.000 1.292 251 S CA 1.014 59.242 58.200 0.047 0.000 1.063 251 S CB -0.554 62.679 63.200 0.055 0.000 0.831 251 S HN 0.934 nan 8.310 nan 0.000 0.499 252 G N 2.487 111.346 108.800 0.099 0.000 2.225 252 G HA2 -0.263 3.726 3.960 0.049 0.000 0.254 252 G HA3 -0.263 3.726 3.960 0.049 0.000 0.254 252 G C 0.360 175.338 174.900 0.130 0.000 0.988 252 G CA 0.322 45.488 45.100 0.110 0.000 0.625 252 G HN 0.714 nan 8.290 nan 0.000 0.527 253 E N 0.207 120.492 120.200 0.141 0.000 2.463 253 E HA 0.211 4.591 4.350 0.049 0.000 0.193 253 E C 1.636 178.412 176.600 0.293 0.000 1.041 253 E CA 0.223 56.742 56.400 0.200 0.000 0.879 253 E CB 0.119 29.953 29.700 0.223 0.000 0.997 253 E HN 0.563 nan 8.360 nan 0.000 0.478 254 E N 0.988 121.333 120.200 0.242 0.000 2.160 254 E HA -0.183 4.196 4.350 0.049 0.000 0.195 254 E C 1.681 178.513 176.600 0.386 0.000 0.991 254 E CA 0.922 57.491 56.400 0.282 0.000 0.810 254 E CB 0.062 29.982 29.700 0.367 0.000 0.742 254 E HN 0.097 nan 8.360 nan 0.000 0.466 255 Q N -0.103 119.879 119.800 0.303 0.000 2.472 255 Q HA 0.024 4.394 4.340 0.049 0.000 0.208 255 Q C 1.368 177.503 176.000 0.224 0.000 0.958 255 Q CA 0.569 56.520 55.803 0.247 0.000 0.932 255 Q CB 0.129 28.964 28.738 0.161 0.000 1.007 255 Q HN 0.282 nan 8.270 nan 0.000 0.508 256 R N -0.922 119.723 120.500 0.242 0.000 2.299 256 R HA 0.039 4.409 4.340 0.049 0.000 0.197 256 R C -0.163 176.161 176.300 0.039 0.000 0.971 256 R CA 0.209 56.367 56.100 0.098 0.000 1.030 256 R CB 0.349 30.650 30.300 0.002 0.000 0.932 256 R HN 0.102 nan 8.270 nan 0.000 0.477 257 Y N 0.240 120.659 120.300 0.197 0.000 2.341 257 Y HA 0.233 4.816 4.550 0.055 0.000 0.337 257 Y C 0.382 176.556 175.900 0.457 0.000 1.014 257 Y CA -0.731 57.554 58.100 0.308 0.000 1.111 257 Y CB 1.936 40.501 38.460 0.174 0.000 1.194 257 Y HN -0.129 nan 8.280 nan 0.000 0.462 258 T N -0.494 114.415 114.554 0.591 0.000 2.886 258 T HA 0.445 4.825 4.350 0.049 0.000 0.292 258 T C -0.924 173.759 174.700 -0.029 0.000 1.012 258 T CA -0.839 61.419 62.100 0.263 0.000 0.982 258 T CB 1.054 69.968 68.868 0.077 0.000 1.018 258 T HN 0.752 nan 8.240 nan 0.000 0.451 259 c N 4.203 122.436 118.600 -0.611 0.000 2.350 259 c HA 0.603 5.202 4.570 0.049 0.000 0.348 259 c C -0.383 173.287 174.090 -0.700 0.000 1.260 259 c CA -0.292 55.462 56.329 -0.958 0.000 1.966 259 c CB -0.773 40.987 42.510 -1.251 0.000 2.380 259 c HN 0.990 nan 8.230 nan 0.000 0.535 260 H N 4.147 123.038 119.070 -0.298 0.000 2.547 260 H HA 0.528 5.113 4.556 0.049 0.000 0.342 260 H C -0.911 174.322 175.328 -0.158 0.000 1.048 260 H CA -0.308 55.642 56.048 -0.162 0.000 1.204 260 H CB 1.859 31.560 29.762 -0.102 0.000 1.493 260 H HN 0.505 nan 8.280 nan 0.000 0.511 261 V N 4.116 124.002 119.914 -0.047 0.000 2.487 261 V HA 0.248 4.397 4.120 0.049 0.000 0.298 261 V C -0.366 175.709 176.094 -0.032 0.000 1.028 261 V CA -0.801 61.457 62.300 -0.069 0.000 0.860 261 V CB 1.947 33.713 31.823 -0.094 0.000 0.991 261 V HN 0.718 nan 8.190 nan 0.000 0.427 262 Q N 3.146 122.923 119.800 -0.038 0.000 2.353 262 Q HA 0.752 5.122 4.340 0.049 0.000 0.268 262 Q C -1.142 174.855 176.000 -0.004 0.000 1.045 262 Q CA -0.738 55.054 55.803 -0.019 0.000 0.811 262 Q CB 2.819 31.540 28.738 -0.029 0.000 1.305 262 Q HN 0.887 nan 8.270 nan 0.000 0.447 263 H N -0.304 118.708 119.070 -0.097 0.000 3.079 263 H HA 0.063 4.650 4.556 0.051 0.000 0.356 263 H C 0.071 175.370 175.328 -0.047 0.000 1.221 263 H CA -0.420 55.565 56.048 -0.104 0.000 1.185 263 H CB 1.693 31.366 29.762 -0.148 0.000 1.882 263 H HN 0.790 nan 8.280 nan 0.000 0.543 264 E N 2.440 122.328 120.200 -0.520 0.000 2.171 264 E HA -0.148 4.232 4.350 0.049 0.000 0.197 264 E C 1.365 177.942 176.600 -0.039 0.000 0.997 264 E CA 1.604 57.839 56.400 -0.275 0.000 0.810 264 E CB -0.380 29.115 29.700 -0.341 0.000 0.738 264 E HN 0.809 nan 8.360 nan 0.000 0.467 265 G N 0.610 109.536 108.800 0.210 0.000 2.848 265 G HA2 0.045 4.035 3.960 0.049 0.000 0.208 265 G HA3 0.045 4.035 3.960 0.049 0.000 0.208 265 G C 0.513 175.526 174.900 0.189 0.000 1.152 265 G CA -0.133 45.142 45.100 0.292 0.000 0.789 265 G HN 0.090 nan 8.290 nan 0.000 0.531 266 L N 1.093 122.408 121.223 0.153 0.000 2.282 266 L HA 0.293 4.662 4.340 0.049 0.000 0.288 266 L C -0.892 176.008 176.870 0.051 0.000 1.033 266 L CA -1.964 52.929 54.840 0.088 0.000 0.807 266 L CB 2.002 44.106 42.059 0.074 0.000 1.209 266 L HN -0.089 nan 8.230 nan 0.000 0.423 267 P HA -0.148 nan 4.420 nan 0.000 0.216 267 P C -0.385 176.927 177.300 0.019 0.000 1.153 267 P CA 1.464 64.581 63.100 0.027 0.000 0.858 267 P CB 0.108 31.824 31.700 0.026 0.000 0.789 268 K N -1.399 119.013 120.400 0.021 0.000 2.508 268 K HA 0.591 4.941 4.320 0.049 0.000 0.260 268 K C -3.250 173.361 176.600 0.019 0.000 0.949 268 K CA -2.535 53.762 56.287 0.016 0.000 0.834 268 K CB 1.003 33.513 32.500 0.016 0.000 1.365 268 K HN -0.270 nan 8.250 nan 0.000 0.437 269 P HA 0.117 nan 4.420 nan 0.000 0.269 269 P C -0.734 176.578 177.300 0.021 0.000 1.209 269 P CA -0.228 62.885 63.100 0.022 0.000 0.776 269 P CB 0.440 32.159 31.700 0.032 0.000 0.876 270 L N 1.675 122.899 121.223 0.002 0.000 2.343 270 L HA 0.462 4.832 4.340 0.049 0.000 0.275 270 L C 0.353 177.177 176.870 -0.076 0.000 1.056 270 L CA -0.269 54.557 54.840 -0.024 0.000 0.804 270 L CB 1.345 43.385 42.059 -0.032 0.000 1.203 270 L HN 0.294 nan 8.230 nan 0.000 0.440 271 T N 3.446 117.933 114.554 -0.112 0.000 2.812 271 T HA 0.689 5.069 4.350 0.049 0.000 0.282 271 T C -0.559 174.028 174.700 -0.189 0.000 0.990 271 T CA -0.473 61.463 62.100 -0.274 0.000 0.960 271 T CB 1.501 70.243 68.868 -0.209 0.000 0.948 271 T HN 0.114 nan 8.240 nan 0.000 0.438 272 L N 2.559 123.642 121.223 -0.234 0.000 2.341 272 L HA 0.727 5.097 4.340 0.049 0.000 0.267 272 L C 0.234 177.083 176.870 -0.035 0.000 1.009 272 L CA -0.807 53.974 54.840 -0.099 0.000 0.819 272 L CB 1.790 43.805 42.059 -0.073 0.000 1.323 272 L HN 0.432 nan 8.230 nan 0.000 0.425 273 R N -0.417 120.133 120.500 0.084 0.000 2.854 273 R HA 0.389 4.758 4.340 0.049 0.000 0.271 273 R C -1.591 174.892 176.300 0.304 0.000 0.994 273 R CA -0.794 55.438 56.100 0.219 0.000 0.945 273 R CB 1.659 32.057 30.300 0.164 0.000 1.194 273 R HN 0.606 nan 8.270 nan 0.000 0.476 274 W N 2.570 123.997 121.300 0.212 0.000 2.210 274 W HA 0.043 4.735 4.660 0.052 0.000 0.330 274 W C -0.597 175.975 176.519 0.090 0.000 1.334 274 W CA 0.121 57.562 57.345 0.161 0.000 1.227 274 W CB 0.720 30.276 29.460 0.159 0.000 1.178 274 W HN 0.300 nan 8.180 nan 0.000 0.560 275 E N 7.114 127.036 120.200 -0.464 0.000 2.346 275 E HA 0.230 4.609 4.350 0.049 0.000 0.239 275 E C -1.776 174.310 176.600 -0.856 0.000 0.943 275 E CA -1.640 54.448 56.400 -0.520 0.000 0.751 275 E CB 0.281 29.863 29.700 -0.196 0.000 1.241 275 E HN 0.337 nan 8.360 nan 0.000 0.423 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.371 63.100 -1.215 0.000 0.800 276 P CB 0.000 31.088 31.700 -1.020 0.000 0.726