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 2ep5_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADKIKVSLLG STGMVGQKMV KMLAKHPYLE LVKVSASPSK IGKKYKDAVK DATA SEQUENCE WIEQGDIPEE VQDLPIVSTN YEDHKDVDVV LSALPNELAE SIELELVKNG DATA SEQUENCE KIVVSNASPF RMDPDVPLIN PEINWEHLEL LKFQKERKGW KGILVKNPNC DATA SEQUENCE TAAIMSMPIK PLIEIATKSK IIITTLQAVS GAGYNGISFM AIEGNIIPYI DATA SEQUENCE KGEEDKIAKE LTKLNGKLEN NQIIPANLDS TVTSIRVPTR VGHMGVINIV DATA SEQUENCE TNERINIEEI KKTLKNFKSL PQQKNLPTAP KQPIIVRDEE DRPQPIIDVN DATA SEQUENCE AESGMAVTVG RIRHENNVLR LVVLGDNLVR GAAGITILTV EVMKELGYI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.611 177.584 0.044 0.000 1.274 2 A CA 0.000 52.060 52.037 0.039 0.000 0.836 2 A CB 0.000 19.047 19.000 0.078 0.000 0.831 3 D N 1.565 121.975 120.400 0.018 0.000 2.325 3 D HA 0.378 5.035 4.640 0.029 0.000 0.251 3 D C -0.297 176.043 176.300 0.068 0.000 1.196 3 D CA 0.267 54.280 54.000 0.023 0.000 0.866 3 D CB 1.111 41.906 40.800 -0.008 0.000 1.101 3 D HN 0.319 nan 8.370 nan 0.000 0.476 4 K N 1.533 121.983 120.400 0.082 0.000 2.326 4 K HA 0.277 4.614 4.320 0.029 0.000 0.275 4 K C -0.183 176.474 176.600 0.094 0.000 1.018 4 K CA -0.269 56.086 56.287 0.115 0.000 0.962 4 K CB 0.543 33.089 32.500 0.077 0.000 0.953 4 K HN 0.268 nan 8.250 nan 0.000 0.475 5 I N 2.968 123.611 120.570 0.122 0.000 2.355 5 I HA 0.180 4.368 4.170 0.029 0.000 0.288 5 I C -0.130 176.011 176.117 0.040 0.000 0.999 5 I CA -0.377 60.974 61.300 0.085 0.000 1.163 5 I CB 1.363 39.438 38.000 0.125 0.000 1.316 5 I HN 0.309 nan 8.210 nan 0.000 0.454 6 K N 5.720 126.134 120.400 0.023 0.000 2.339 6 K HA 0.531 4.869 4.320 0.029 0.000 0.286 6 K C -0.374 176.226 176.600 -0.001 0.000 1.050 6 K CA -0.379 55.911 56.287 0.004 0.000 0.956 6 K CB 1.042 33.542 32.500 0.001 0.000 0.990 6 K HN 0.514 nan 8.250 nan 0.000 0.475 7 V N -0.650 119.254 119.914 -0.016 0.000 3.001 7 V HA 0.702 4.840 4.120 0.029 0.000 0.314 7 V C -0.362 175.730 176.094 -0.002 0.000 1.099 7 V CA -0.842 61.450 62.300 -0.012 0.000 0.989 7 V CB 1.895 33.692 31.823 -0.043 0.000 1.040 7 V HN 0.809 nan 8.190 nan 0.000 0.434 8 S N 2.808 118.529 115.700 0.035 0.000 2.638 8 S HA 0.898 5.386 4.470 0.029 0.000 0.302 8 S C -1.087 173.544 174.600 0.051 0.000 1.096 8 S CA -0.776 57.467 58.200 0.072 0.000 0.953 8 S CB 1.793 65.143 63.200 0.249 0.000 1.107 8 S HN 1.569 nan 8.310 nan 0.000 0.503 9 L N 1.761 123.016 121.223 0.054 0.000 2.404 9 L HA 0.636 4.994 4.340 0.029 0.000 0.272 9 L C -1.807 175.099 176.870 0.059 0.000 0.980 9 L CA -0.688 54.170 54.840 0.031 0.000 0.836 9 L CB 1.334 43.390 42.059 -0.004 0.000 1.238 9 L HN 0.743 nan 8.230 nan 0.000 0.408 10 L N 4.878 126.123 121.223 0.036 0.000 2.350 10 L HA 0.656 5.013 4.340 0.029 0.000 0.275 10 L C 1.105 178.003 176.870 0.046 0.000 1.099 10 L CA 0.414 55.276 54.840 0.037 0.000 0.808 10 L CB 1.166 43.219 42.059 -0.011 0.000 1.149 10 L HN 0.820 nan 8.230 nan 0.000 0.442 11 G N 1.853 110.690 108.800 0.062 0.000 2.359 11 G HA2 -0.268 3.710 3.960 0.029 0.000 0.298 11 G HA3 -0.268 3.710 3.960 0.029 0.000 0.298 11 G C 0.714 175.666 174.900 0.087 0.000 1.030 11 G CA 0.581 45.721 45.100 0.067 0.000 1.149 11 G HN 0.866 nan 8.290 nan 0.000 0.512 12 S N -1.673 114.103 115.700 0.127 0.000 2.548 12 S HA 0.125 4.613 4.470 0.029 0.000 0.215 12 S C 1.833 176.605 174.600 0.286 0.000 0.976 12 S CA 1.320 59.626 58.200 0.177 0.000 0.908 12 S CB 0.409 63.709 63.200 0.167 0.000 0.781 12 S HN 0.398 nan 8.310 nan 0.000 0.519 13 T N 1.730 116.408 114.554 0.207 0.000 3.035 13 T HA 0.278 4.646 4.350 0.029 0.000 0.259 13 T C 1.213 175.965 174.700 0.087 0.000 1.078 13 T CA 0.726 62.916 62.100 0.150 0.000 1.132 13 T CB -0.440 68.475 68.868 0.078 0.000 0.900 13 T HN 0.621 nan 8.240 nan 0.000 0.480 14 G N 0.304 109.148 108.800 0.073 0.000 2.570 14 G HA2 0.295 4.273 3.960 0.029 0.000 0.276 14 G HA3 0.295 4.273 3.960 0.029 0.000 0.276 14 G C 0.978 175.889 174.900 0.018 0.000 1.346 14 G CA -0.459 44.666 45.100 0.043 0.000 1.034 14 G HN 0.190 nan 8.290 nan 0.000 0.512 15 M N -1.062 118.544 119.600 0.010 0.000 2.067 15 M HA -0.111 4.386 4.480 0.029 0.000 0.260 15 M C 2.754 179.040 176.300 -0.022 0.000 1.069 15 M CA 1.144 56.431 55.300 -0.021 0.000 1.117 15 M CB -0.477 32.137 32.600 0.025 0.000 1.334 15 M HN 0.267 nan 8.290 nan 0.000 0.407 16 V N 0.208 120.124 119.914 0.004 0.000 2.407 16 V HA -0.197 3.940 4.120 0.029 0.000 0.248 16 V C 2.531 178.635 176.094 0.017 0.000 1.055 16 V CA 2.125 64.428 62.300 0.004 0.000 1.049 16 V CB -1.539 30.291 31.823 0.012 0.000 0.662 16 V HN 0.653 nan 8.190 nan 0.000 0.455 17 G N -1.000 107.823 108.800 0.039 0.000 2.421 17 G HA2 -0.263 3.715 3.960 0.029 0.000 0.216 17 G HA3 -0.263 3.715 3.960 0.029 0.000 0.216 17 G C 1.477 176.437 174.900 0.099 0.000 1.171 17 G CA 0.738 45.880 45.100 0.071 0.000 0.775 17 G HN 0.546 nan 8.290 nan 0.000 0.543 18 Q N -0.133 119.720 119.800 0.089 0.000 2.124 18 Q HA -0.041 4.317 4.340 0.029 0.000 0.202 18 Q C 2.609 178.625 176.000 0.027 0.000 0.977 18 Q CA 0.818 56.680 55.803 0.098 0.000 0.850 18 Q CB -0.114 28.509 28.738 -0.192 0.000 0.901 18 Q HN 0.217 nan 8.270 nan 0.000 0.429 19 K N 0.757 121.139 120.400 -0.030 0.000 2.032 19 K HA -0.094 4.244 4.320 0.029 0.000 0.209 19 K C 1.996 178.613 176.600 0.028 0.000 1.048 19 K CA 1.376 57.652 56.287 -0.019 0.000 0.927 19 K CB -0.226 32.257 32.500 -0.028 0.000 0.712 19 K HN 0.288 nan 8.250 nan 0.000 0.441 20 M N 0.186 119.803 119.600 0.028 0.000 2.117 20 M HA -0.160 4.338 4.480 0.029 0.000 0.262 20 M C 2.272 178.589 176.300 0.029 0.000 1.065 20 M CA 1.175 56.488 55.300 0.022 0.000 1.114 20 M CB -0.360 32.246 32.600 0.010 0.000 1.361 20 M HN -0.155 nan 8.290 nan 0.000 0.408 21 V N 0.720 120.666 119.914 0.053 0.000 2.332 21 V HA -0.312 3.825 4.120 0.029 0.000 0.248 21 V C 2.378 178.525 176.094 0.088 0.000 1.055 21 V CA 1.970 64.288 62.300 0.031 0.000 1.038 21 V CB -0.715 31.133 31.823 0.042 0.000 0.651 21 V HN 0.472 nan 8.190 nan 0.000 0.450 22 K N -0.624 119.883 120.400 0.179 0.000 2.057 22 K HA -0.135 4.203 4.320 0.029 0.000 0.206 22 K C 2.156 178.811 176.600 0.092 0.000 1.050 22 K CA 1.597 57.993 56.287 0.182 0.000 0.935 22 K CB -0.134 32.494 32.500 0.214 0.000 0.715 22 K HN 0.385 nan 8.250 nan 0.000 0.439 23 M N 0.396 120.035 119.600 0.065 0.000 2.319 23 M HA -0.091 4.407 4.480 0.029 0.000 0.265 23 M C 1.842 178.177 176.300 0.059 0.000 1.068 23 M CA 1.145 56.475 55.300 0.051 0.000 1.118 23 M CB 0.069 32.694 32.600 0.042 0.000 1.395 23 M HN 0.140 nan 8.290 nan 0.000 0.435 24 L N -0.674 120.571 121.223 0.036 0.000 2.270 24 L HA 0.061 4.419 4.340 0.029 0.000 0.210 24 L C 2.699 179.582 176.870 0.021 0.000 1.104 24 L CA 0.248 55.100 54.840 0.020 0.000 0.804 24 L CB -0.613 41.421 42.059 -0.042 0.000 0.937 24 L HN 0.228 nan 8.230 nan 0.000 0.450 25 A N 1.185 124.012 122.820 0.011 0.000 2.076 25 A HA -0.200 4.137 4.320 0.029 0.000 0.220 25 A C 1.881 179.470 177.584 0.008 0.000 1.160 25 A CA 1.792 53.827 52.037 -0.003 0.000 0.653 25 A CB -0.350 18.649 19.000 -0.001 0.000 0.801 25 A HN 0.546 nan 8.150 nan 0.000 0.455 26 K N -1.044 119.368 120.400 0.020 0.000 2.564 26 K HA 0.211 4.549 4.320 0.029 0.000 0.205 26 K C -0.239 176.354 176.600 -0.011 0.000 1.053 26 K CA -0.540 55.749 56.287 0.004 0.000 1.072 26 K CB -0.296 32.202 32.500 -0.004 0.000 0.822 26 K HN 0.443 nan 8.250 nan 0.000 0.497 27 H N 1.782 120.807 119.070 -0.075 0.000 2.652 27 H HA 0.141 4.713 4.556 0.027 0.000 0.349 27 H C -1.597 173.658 175.328 -0.121 0.000 1.099 27 H CA -1.010 54.962 56.048 -0.128 0.000 1.417 27 H CB 1.486 31.138 29.762 -0.183 0.000 1.457 27 H HN -0.060 nan 8.280 nan 0.000 0.568 28 P HA -0.209 nan 4.420 nan 0.000 0.213 28 P C 0.105 177.508 177.300 0.171 0.000 1.170 28 P CA 1.866 64.923 63.100 -0.071 0.000 0.902 28 P CB 0.068 31.709 31.700 -0.097 0.000 0.789 29 Y N -4.657 115.822 120.300 0.297 0.000 2.423 29 Y HA 0.446 5.015 4.550 0.031 0.000 0.257 29 Y C 0.427 176.400 175.900 0.122 0.000 1.087 29 Y CA -0.805 57.403 58.100 0.179 0.000 1.258 29 Y CB -0.604 37.926 38.460 0.116 0.000 1.237 29 Y HN -0.282 nan 8.280 nan 0.000 0.517 30 L N 3.292 124.454 121.223 -0.102 0.000 2.325 30 L HA 0.235 4.593 4.340 0.029 0.000 0.284 30 L C -0.037 176.771 176.870 -0.104 0.000 1.089 30 L CA -0.436 54.241 54.840 -0.272 0.000 0.836 30 L CB 0.447 42.009 42.059 -0.829 0.000 1.184 30 L HN 0.331 nan 8.230 nan 0.000 0.444 31 E N 3.938 124.116 120.200 -0.038 0.000 2.035 31 E HA 0.212 4.580 4.350 0.029 0.000 0.271 31 E C -0.857 175.719 176.600 -0.041 0.000 0.953 31 E CA -0.942 55.444 56.400 -0.022 0.000 0.777 31 E CB 0.845 30.547 29.700 0.003 0.000 1.104 31 E HN 0.407 nan 8.360 nan 0.000 0.408 32 L N 6.482 127.672 121.223 -0.055 0.000 2.456 32 L HA 0.055 4.412 4.340 0.029 0.000 0.277 32 L C 0.358 177.191 176.870 -0.063 0.000 1.124 32 L CA 0.464 55.265 54.840 -0.065 0.000 0.880 32 L CB 1.116 43.124 42.059 -0.085 0.000 1.192 32 L HN 0.585 nan 8.230 nan 0.000 0.463 33 V N 1.233 121.114 119.914 -0.054 0.000 3.645 33 V HA 0.455 4.593 4.120 0.029 0.000 0.275 33 V C 0.521 176.575 176.094 -0.067 0.000 1.356 33 V CA 0.013 62.280 62.300 -0.056 0.000 1.051 33 V CB -0.561 31.234 31.823 -0.046 0.000 0.828 33 V HN 0.709 nan 8.190 nan 0.000 0.441 34 K N 1.148 121.509 120.400 -0.065 0.000 2.535 34 K HA 0.695 5.033 4.320 0.029 0.000 0.251 34 K C -1.423 175.156 176.600 -0.035 0.000 0.942 34 K CA -0.446 55.800 56.287 -0.069 0.000 0.798 34 K CB 3.127 35.555 32.500 -0.120 0.000 1.267 34 K HN 0.213 nan 8.250 nan 0.000 0.434 35 V N -1.291 118.606 119.914 -0.027 0.000 2.680 35 V HA 0.758 4.896 4.120 0.029 0.000 0.309 35 V C -0.518 175.622 176.094 0.078 0.000 1.052 35 V CA -0.641 61.664 62.300 0.009 0.000 0.908 35 V CB 1.753 33.535 31.823 -0.069 0.000 1.001 35 V HN 0.674 nan 8.190 nan 0.000 0.431 36 S N 2.149 117.919 115.700 0.116 0.000 2.566 36 S HA 0.997 5.484 4.470 0.029 0.000 0.298 36 S C -0.218 174.455 174.600 0.121 0.000 1.083 36 S CA 0.332 58.608 58.200 0.126 0.000 0.978 36 S CB 1.749 65.047 63.200 0.163 0.000 1.073 36 S HN 2.030 nan 8.310 nan 0.000 0.491 37 A N 1.593 124.474 122.820 0.101 0.000 2.593 37 A HA 0.802 5.139 4.320 0.029 0.000 0.304 37 A C -0.197 177.425 177.584 0.062 0.000 1.233 37 A CA -0.246 51.843 52.037 0.086 0.000 0.661 37 A CB 0.162 19.215 19.000 0.089 0.000 1.338 37 A HN 1.510 nan 8.150 nan 0.000 0.495 38 S N 0.174 115.902 115.700 0.048 0.000 2.573 38 S HA 0.287 4.775 4.470 0.029 0.000 0.277 38 S C -1.819 172.801 174.600 0.034 0.000 1.346 38 S CA 0.135 58.358 58.200 0.037 0.000 1.034 38 S CB 0.298 63.516 63.200 0.029 0.000 0.879 38 S HN 0.356 nan 8.310 nan 0.000 0.528 39 P HA -0.189 nan 4.420 nan 0.000 0.215 39 P C 1.824 179.136 177.300 0.021 0.000 1.163 39 P CA 2.072 65.188 63.100 0.027 0.000 0.894 39 P CB -0.288 31.426 31.700 0.024 0.000 0.791 40 S N -1.026 114.684 115.700 0.017 0.000 2.469 40 S HA -0.122 4.366 4.470 0.029 0.000 0.238 40 S C 1.517 176.124 174.600 0.010 0.000 0.998 40 S CA 1.080 59.288 58.200 0.012 0.000 0.957 40 S CB -0.869 62.337 63.200 0.010 0.000 0.764 40 S HN 0.264 nan 8.310 nan 0.000 0.514 41 K N 0.416 120.825 120.400 0.014 0.000 2.352 41 K HA 0.346 4.683 4.320 0.029 0.000 0.194 41 K C 0.157 176.768 176.600 0.018 0.000 1.038 41 K CA -0.120 56.174 56.287 0.012 0.000 1.023 41 K CB -0.021 32.488 32.500 0.014 0.000 0.840 41 K HN 0.400 nan 8.250 nan 0.000 0.519 42 I N 1.463 122.046 120.570 0.022 0.000 2.826 42 I HA -0.173 4.015 4.170 0.029 0.000 0.295 42 I C 1.369 177.492 176.117 0.011 0.000 1.213 42 I CA 1.109 62.421 61.300 0.020 0.000 1.436 42 I CB 0.242 38.254 38.000 0.020 0.000 1.348 42 I HN 0.536 nan 8.210 nan 0.000 0.570 43 G N 4.573 113.377 108.800 0.008 0.000 2.279 43 G HA2 -0.198 3.779 3.960 0.029 0.000 0.223 43 G HA3 -0.198 3.779 3.960 0.029 0.000 0.223 43 G C 0.362 175.264 174.900 0.002 0.000 1.015 43 G CA -0.497 44.604 45.100 0.001 0.000 0.621 43 G HN 0.471 nan 8.290 nan 0.000 0.506 44 K N 1.259 121.663 120.400 0.006 0.000 2.126 44 K HA 0.488 4.825 4.320 0.029 0.000 0.257 44 K C 0.609 177.217 176.600 0.014 0.000 1.007 44 K CA -0.394 55.895 56.287 0.003 0.000 0.928 44 K CB 0.871 33.368 32.500 -0.005 0.000 1.013 44 K HN 0.359 nan 8.250 nan 0.000 0.473 45 K N 0.773 121.178 120.400 0.009 0.000 2.258 45 K HA -0.012 4.326 4.320 0.029 0.000 0.264 45 K C 1.079 177.709 176.600 0.050 0.000 1.007 45 K CA -0.080 56.225 56.287 0.030 0.000 0.941 45 K CB 0.216 32.722 32.500 0.011 0.000 0.966 45 K HN 0.411 nan 8.250 nan 0.000 0.480 46 Y N 3.291 123.569 120.300 -0.036 0.000 2.151 46 Y HA -0.326 4.241 4.550 0.028 0.000 0.284 46 Y C 2.013 177.888 175.900 -0.042 0.000 1.166 46 Y CA 2.060 60.141 58.100 -0.031 0.000 1.163 46 Y CB -0.025 38.410 38.460 -0.041 0.000 0.974 46 Y HN 0.595 nan 8.280 nan 0.000 0.511 47 K N -1.051 119.306 120.400 -0.072 0.000 2.280 47 K HA -0.151 4.187 4.320 0.029 0.000 0.202 47 K C 1.025 177.532 176.600 -0.154 0.000 1.047 47 K CA 1.847 58.036 56.287 -0.163 0.000 0.942 47 K CB -0.243 32.198 32.500 -0.097 0.000 0.739 47 K HN 0.274 nan 8.250 nan 0.000 0.457 48 D N 0.379 120.713 120.400 -0.109 0.000 2.350 48 D HA 0.091 4.749 4.640 0.029 0.000 0.213 48 D C 1.305 177.550 176.300 -0.092 0.000 1.031 48 D CA 0.692 54.643 54.000 -0.082 0.000 0.861 48 D CB 0.856 41.627 40.800 -0.047 0.000 0.926 48 D HN 0.444 nan 8.370 nan 0.000 0.520 49 A N 0.128 122.864 122.820 -0.140 0.000 2.127 49 A HA 0.156 4.493 4.320 0.029 0.000 0.204 49 A C 0.974 178.457 177.584 -0.168 0.000 1.243 49 A CA -0.023 51.942 52.037 -0.121 0.000 0.887 49 A CB 0.636 19.589 19.000 -0.080 0.000 0.933 49 A HN 0.080 nan 8.150 nan 0.000 0.479 50 V N 0.899 120.625 119.914 -0.314 0.000 2.743 50 V HA 0.378 4.516 4.120 0.029 0.000 0.301 50 V C -0.561 175.457 176.094 -0.125 0.000 1.057 50 V CA -0.627 61.504 62.300 -0.281 0.000 1.006 50 V CB 1.434 32.909 31.823 -0.579 0.000 1.024 50 V HN 0.214 nan 8.190 nan 0.000 0.473 51 K N 6.676 127.042 120.400 -0.056 0.000 2.356 51 K HA 0.147 4.485 4.320 0.029 0.000 0.243 51 K C -0.320 176.290 176.600 0.015 0.000 1.072 51 K CA -0.354 55.917 56.287 -0.026 0.000 1.014 51 K CB 0.561 33.027 32.500 -0.056 0.000 1.523 51 K HN 0.866 nan 8.250 nan 0.000 0.455 52 W N 4.497 125.702 121.300 -0.158 0.000 2.435 52 W HA -0.162 4.517 4.660 0.032 0.000 0.337 52 W C 0.216 176.634 176.519 -0.169 0.000 1.300 52 W CA 0.129 57.398 57.345 -0.128 0.000 1.298 52 W CB 0.501 29.914 29.460 -0.078 0.000 1.217 52 W HN 0.426 nan 8.180 nan 0.000 0.565 53 I N 3.256 123.431 120.570 -0.659 0.000 4.403 53 I HA 0.024 4.212 4.170 0.029 0.000 0.331 53 I C 0.943 176.639 176.117 -0.700 0.000 1.327 53 I CA 0.317 61.215 61.300 -0.671 0.000 1.175 53 I CB -0.229 37.294 38.000 -0.795 0.000 1.165 53 I HN 0.272 nan 8.210 nan 0.000 0.413 54 E N 1.145 120.617 120.200 -1.213 0.000 2.405 54 E HA 0.065 4.433 4.350 0.029 0.000 0.253 54 E C 0.217 176.554 176.600 -0.439 0.000 1.257 54 E CA -0.280 55.608 56.400 -0.854 0.000 0.960 54 E CB 0.236 29.301 29.700 -1.058 0.000 1.077 54 E HN 0.049 nan 8.360 nan 0.000 0.512 55 Q N 0.870 120.584 119.800 -0.144 0.000 2.313 55 Q HA 0.256 4.614 4.340 0.029 0.000 0.266 55 Q C 0.342 176.460 176.000 0.196 0.000 0.989 55 Q CA 0.725 56.543 55.803 0.024 0.000 0.890 55 Q CB 0.436 29.190 28.738 0.026 0.000 1.200 55 Q HN 0.642 nan 8.270 nan 0.000 0.396 56 G N 4.686 113.604 108.800 0.196 0.000 2.598 56 G HA2 -0.269 3.708 3.960 0.029 0.000 0.244 56 G HA3 -0.269 3.708 3.960 0.029 0.000 0.244 56 G C -1.085 174.028 174.900 0.355 0.000 1.302 56 G CA 0.020 45.255 45.100 0.226 0.000 0.903 56 G HN 0.740 nan 8.290 nan 0.000 0.575 57 D N -0.309 120.194 120.400 0.170 0.000 2.340 57 D HA 0.586 5.243 4.640 0.029 0.000 0.251 57 D C 0.944 177.051 176.300 -0.322 0.000 1.080 57 D CA -0.473 53.501 54.000 -0.043 0.000 0.971 57 D CB 0.808 41.566 40.800 -0.070 0.000 1.137 57 D HN 0.582 nan 8.370 nan 0.000 0.475 58 I N 1.794 121.876 120.570 -0.813 0.000 2.618 58 I HA 0.107 4.295 4.170 0.029 0.000 0.284 58 I C -1.946 173.906 176.117 -0.441 0.000 1.146 58 I CA -1.514 59.135 61.300 -1.084 0.000 1.425 58 I CB 0.252 37.704 38.000 -0.913 0.000 1.383 58 I HN 0.079 nan 8.210 nan 0.000 0.562 59 P HA -0.018 nan 4.420 nan 0.000 0.264 59 P C 0.303 177.525 177.300 -0.130 0.000 1.183 59 P CA 0.136 63.154 63.100 -0.136 0.000 0.763 59 P CB 0.486 32.141 31.700 -0.074 0.000 0.807 60 E N 2.416 122.562 120.200 -0.090 0.000 2.153 60 E HA -0.205 4.163 4.350 0.029 0.000 0.194 60 E C 1.434 177.995 176.600 -0.064 0.000 0.988 60 E CA 0.929 57.284 56.400 -0.074 0.000 0.811 60 E CB 0.054 29.722 29.700 -0.054 0.000 0.746 60 E HN 0.613 nan 8.360 nan 0.000 0.466 61 E N 0.628 120.791 120.200 -0.061 0.000 2.409 61 E HA -0.117 4.251 4.350 0.029 0.000 0.198 61 E C 1.893 178.447 176.600 -0.077 0.000 1.024 61 E CA 1.209 57.575 56.400 -0.056 0.000 0.861 61 E CB 0.063 29.736 29.700 -0.044 0.000 0.788 61 E HN 0.365 nan 8.360 nan 0.000 0.521 62 V N -2.048 117.806 119.914 -0.100 0.000 3.480 62 V HA 0.020 4.157 4.120 0.029 0.000 0.263 62 V C 2.354 178.401 176.094 -0.078 0.000 1.442 62 V CA 0.443 62.656 62.300 -0.145 0.000 1.053 62 V CB -0.042 31.628 31.823 -0.255 0.000 0.846 62 V HN 0.127 nan 8.190 nan 0.000 0.440 63 Q N 0.999 120.773 119.800 -0.042 0.000 2.152 63 Q HA -0.240 4.118 4.340 0.029 0.000 0.206 63 Q C 1.342 177.367 176.000 0.042 0.000 0.985 63 Q CA 2.466 58.281 55.803 0.019 0.000 0.863 63 Q CB -0.615 28.080 28.738 -0.072 0.000 0.904 63 Q HN 0.591 nan 8.270 nan 0.000 0.422 64 D N 0.428 120.829 120.400 0.003 0.000 2.339 64 D HA 0.161 4.819 4.640 0.029 0.000 0.217 64 D C 0.112 176.418 176.300 0.011 0.000 1.050 64 D CA -0.003 53.999 54.000 0.004 0.000 0.856 64 D CB 0.231 41.022 40.800 -0.016 0.000 0.922 64 D HN 0.249 nan 8.370 nan 0.000 0.518 65 L N 3.661 124.888 121.223 0.007 0.000 2.601 65 L HA 0.043 4.401 4.340 0.029 0.000 0.277 65 L C -1.882 175.006 176.870 0.030 0.000 1.219 65 L CA -0.890 53.945 54.840 -0.010 0.000 0.915 65 L CB -0.103 41.917 42.059 -0.065 0.000 1.160 65 L HN -0.180 nan 8.230 nan 0.000 0.494 66 P HA 0.117 nan 4.420 nan 0.000 0.275 66 P C -0.637 176.677 177.300 0.024 0.000 1.227 66 P CA -0.424 62.684 63.100 0.013 0.000 0.781 66 P CB 1.088 32.781 31.700 -0.012 0.000 0.906 67 I N 3.517 124.113 120.570 0.043 0.000 2.416 67 I HA 0.109 4.296 4.170 0.029 0.000 0.288 67 I C 1.012 177.140 176.117 0.019 0.000 1.051 67 I CA -0.356 60.978 61.300 0.056 0.000 1.375 67 I CB 0.773 38.814 38.000 0.069 0.000 1.407 67 I HN 0.201 nan 8.210 nan 0.000 0.516 68 V N 3.488 123.408 119.914 0.010 0.000 3.096 68 V HA 0.747 4.885 4.120 0.029 0.000 0.319 68 V C 0.415 176.534 176.094 0.042 0.000 1.103 68 V CA -0.821 61.467 62.300 -0.020 0.000 1.016 68 V CB 1.475 33.217 31.823 -0.135 0.000 1.090 68 V HN 0.825 nan 8.190 nan 0.000 0.449 69 S N 0.572 116.301 115.700 0.048 0.000 2.617 69 S HA 0.215 4.703 4.470 0.029 0.000 0.259 69 S C 0.989 175.712 174.600 0.204 0.000 1.301 69 S CA 0.339 58.595 58.200 0.094 0.000 0.984 69 S CB 0.784 64.025 63.200 0.069 0.000 0.954 69 S HN 1.612 nan 8.310 nan 0.000 0.572 70 T N -1.971 112.670 114.554 0.144 0.000 3.144 70 T HA 0.222 4.590 4.350 0.029 0.000 0.249 70 T C 0.142 174.886 174.700 0.072 0.000 1.089 70 T CA -0.384 61.777 62.100 0.102 0.000 0.989 70 T CB -1.148 67.741 68.868 0.035 0.000 0.992 70 T HN 0.612 nan 8.240 nan 0.000 0.540 71 N N 0.605 119.389 118.700 0.139 0.000 2.515 71 N HA 0.295 5.053 4.740 0.029 0.000 0.279 71 N C 0.287 175.922 175.510 0.209 0.000 1.164 71 N CA -0.779 52.352 53.050 0.135 0.000 0.982 71 N CB 0.645 39.196 38.487 0.107 0.000 1.170 71 N HN 0.063 nan 8.380 nan 0.000 0.474 72 Y N 1.684 122.022 120.300 0.063 0.000 2.062 72 Y HA -0.327 4.240 4.550 0.028 0.000 0.276 72 Y C 1.851 177.811 175.900 0.100 0.000 1.189 72 Y CA 1.889 60.029 58.100 0.067 0.000 1.130 72 Y CB -0.058 38.413 38.460 0.017 0.000 0.959 72 Y HN 0.579 nan 8.280 nan 0.000 0.499 73 E N 0.127 120.259 120.200 -0.112 0.000 2.147 73 E HA -0.227 4.140 4.350 0.029 0.000 0.199 73 E C 1.595 178.068 176.600 -0.212 0.000 1.005 73 E CA 1.644 57.915 56.400 -0.215 0.000 0.810 73 E CB -0.456 29.219 29.700 -0.041 0.000 0.736 73 E HN 0.642 nan 8.360 nan 0.000 0.460 74 D N -0.536 119.797 120.400 -0.112 0.000 2.349 74 D HA -0.033 4.625 4.640 0.029 0.000 0.224 74 D C 0.362 176.373 176.300 -0.481 0.000 1.029 74 D CA 0.497 54.355 54.000 -0.237 0.000 0.879 74 D CB 0.015 40.681 40.800 -0.223 0.000 0.906 74 D HN 0.341 nan 8.370 nan 0.000 0.528 75 H N -1.177 117.774 119.070 -0.199 0.000 2.750 75 H HA 0.227 4.802 4.556 0.031 0.000 0.252 75 H C 1.284 176.485 175.328 -0.212 0.000 1.176 75 H CA -0.263 55.692 56.048 -0.155 0.000 0.987 75 H CB 0.633 30.345 29.762 -0.084 0.000 1.810 75 H HN -0.108 nan 8.280 nan 0.000 0.630 76 K N 0.575 120.814 120.400 -0.268 0.000 2.057 76 K HA -0.132 4.206 4.320 0.029 0.000 0.207 76 K C 0.923 177.466 176.600 -0.095 0.000 1.049 76 K CA 1.853 57.975 56.287 -0.274 0.000 0.931 76 K CB 0.071 32.370 32.500 -0.335 0.000 0.714 76 K HN 0.425 nan 8.250 nan 0.000 0.440 77 D N 0.084 120.432 120.400 -0.086 0.000 2.349 77 D HA -0.027 4.631 4.640 0.029 0.000 0.224 77 D C 0.291 176.578 176.300 -0.022 0.000 1.029 77 D CA 0.028 54.001 54.000 -0.045 0.000 0.879 77 D CB -0.069 40.699 40.800 -0.053 0.000 0.906 77 D HN -0.183 nan 8.370 nan 0.000 0.528 78 V N 1.361 121.270 119.914 -0.009 0.000 2.649 78 V HA 0.020 4.158 4.120 0.029 0.000 0.292 78 V C 1.136 177.247 176.094 0.029 0.000 1.055 78 V CA -0.285 62.025 62.300 0.017 0.000 1.023 78 V CB 1.527 33.384 31.823 0.056 0.000 0.992 78 V HN 0.017 nan 8.190 nan 0.000 0.480 79 D N 1.957 122.372 120.400 0.026 0.000 2.137 79 D HA 0.024 4.682 4.640 0.029 0.000 0.202 79 D C 0.207 176.528 176.300 0.035 0.000 0.970 79 D CA 1.369 55.388 54.000 0.031 0.000 0.837 79 D CB 0.607 41.426 40.800 0.030 0.000 0.981 79 D HN 0.352 nan 8.370 nan 0.000 0.475 80 V N 0.858 120.789 119.914 0.029 0.000 2.808 80 V HA 0.244 4.382 4.120 0.029 0.000 0.308 80 V C -0.366 175.738 176.094 0.016 0.000 1.099 80 V CA -0.861 61.452 62.300 0.021 0.000 0.920 80 V CB 2.917 34.750 31.823 0.016 0.000 1.014 80 V HN -0.278 nan 8.190 nan 0.000 0.425 81 V N 5.446 125.360 119.914 0.001 0.000 2.370 81 V HA 0.493 4.630 4.120 0.029 0.000 0.279 81 V C -0.119 175.958 176.094 -0.028 0.000 1.029 81 V CA -0.419 61.871 62.300 -0.016 0.000 0.870 81 V CB 1.391 33.167 31.823 -0.078 0.000 0.984 81 V HN 0.607 nan 8.190 nan 0.000 0.451 82 L N 3.562 124.774 121.223 -0.019 0.000 2.334 82 L HA 0.699 5.057 4.340 0.029 0.000 0.275 82 L C 0.190 177.050 176.870 -0.017 0.000 1.036 82 L CA -0.143 54.686 54.840 -0.019 0.000 0.807 82 L CB 1.814 43.861 42.059 -0.020 0.000 1.231 82 L HN 0.650 nan 8.230 nan 0.000 0.438 83 S N 0.748 116.442 115.700 -0.011 0.000 2.557 83 S HA 0.721 5.209 4.470 0.029 0.000 0.291 83 S C -0.129 174.478 174.600 0.012 0.000 1.116 83 S CA -0.172 58.026 58.200 -0.004 0.000 0.992 83 S CB 1.815 65.007 63.200 -0.012 0.000 1.028 83 S HN 0.709 nan 8.310 nan 0.000 0.484 84 A N 4.876 127.708 122.820 0.019 0.000 2.610 84 A HA 0.446 4.784 4.320 0.029 0.000 0.291 84 A C 0.080 177.683 177.584 0.031 0.000 1.116 84 A CA -0.335 51.718 52.037 0.026 0.000 0.963 84 A CB -0.193 18.825 19.000 0.030 0.000 1.220 84 A HN 0.710 nan 8.150 nan 0.000 0.530 85 L N 1.749 122.988 121.223 0.027 0.000 2.499 85 L HA 0.167 4.525 4.340 0.029 0.000 0.281 85 L C -1.734 175.153 176.870 0.028 0.000 1.234 85 L CA -1.222 53.635 54.840 0.029 0.000 0.839 85 L CB 0.193 42.266 42.059 0.023 0.000 1.104 85 L HN 0.221 nan 8.230 nan 0.000 0.500 86 P HA 0.058 nan 4.420 nan 0.000 0.271 86 P C -0.319 176.993 177.300 0.019 0.000 1.218 86 P CA -0.163 62.951 63.100 0.024 0.000 0.780 86 P CB 0.542 32.256 31.700 0.024 0.000 0.901 87 N N 1.223 119.932 118.700 0.015 0.000 2.091 87 N HA -0.235 4.523 4.740 0.029 0.000 0.193 87 N C 0.854 176.364 175.510 0.000 0.000 1.021 87 N CA 1.339 54.395 53.050 0.008 0.000 0.862 87 N CB -0.208 38.281 38.487 0.003 0.000 1.018 87 N HN 0.568 nan 8.380 nan 0.000 0.429 88 E N 0.306 120.508 120.200 0.002 0.000 2.516 88 E HA 0.001 4.369 4.350 0.029 0.000 0.199 88 E C 1.096 177.698 176.600 0.003 0.000 1.069 88 E CA 0.557 56.956 56.400 -0.001 0.000 0.876 88 E CB -0.001 29.701 29.700 0.002 0.000 0.843 88 E HN 0.475 nan 8.360 nan 0.000 0.530 89 L N -0.962 120.267 121.223 0.009 0.000 2.840 89 L HA 0.398 4.756 4.340 0.029 0.000 0.249 89 L C 1.968 178.849 176.870 0.019 0.000 1.119 89 L CA 0.405 55.253 54.840 0.014 0.000 0.930 89 L CB 0.066 42.135 42.059 0.018 0.000 1.295 89 L HN 0.133 nan 8.230 nan 0.000 0.534 90 A N 0.632 123.465 122.820 0.022 0.000 1.933 90 A HA -0.238 4.100 4.320 0.029 0.000 0.218 90 A C 2.106 179.730 177.584 0.066 0.000 1.175 90 A CA 1.924 53.984 52.037 0.038 0.000 0.628 90 A CB -0.324 18.704 19.000 0.046 0.000 0.814 90 A HN 0.436 nan 8.150 nan 0.000 0.444 91 E N -0.023 120.206 120.200 0.047 0.000 2.021 91 E HA -0.193 4.175 4.350 0.029 0.000 0.200 91 E C 2.287 178.963 176.600 0.127 0.000 1.015 91 E CA 1.729 58.177 56.400 0.079 0.000 0.824 91 E CB -0.142 29.511 29.700 -0.077 0.000 0.762 91 E HN 0.574 nan 8.360 nan 0.000 0.454 92 S N 0.540 116.276 115.700 0.060 0.000 2.359 92 S HA -0.206 4.282 4.470 0.029 0.000 0.223 92 S C 2.051 176.671 174.600 0.034 0.000 1.039 92 S CA 1.495 59.726 58.200 0.051 0.000 1.042 92 S CB -0.408 62.811 63.200 0.030 0.000 0.915 92 S HN 0.274 nan 8.310 nan 0.000 0.439 93 I N 1.655 122.239 120.570 0.023 0.000 2.091 93 I HA -0.253 3.935 4.170 0.029 0.000 0.239 93 I C 2.596 178.695 176.117 -0.030 0.000 1.061 93 I CA 1.573 62.873 61.300 -0.001 0.000 1.317 93 I CB -0.540 37.458 38.000 -0.002 0.000 1.031 93 I HN 0.346 nan 8.210 nan 0.000 0.401 94 E N 0.384 120.574 120.200 -0.016 0.000 2.153 94 E HA -0.249 4.118 4.350 0.029 0.000 0.194 94 E C 2.091 178.593 176.600 -0.163 0.000 0.988 94 E CA 1.039 57.396 56.400 -0.071 0.000 0.811 94 E CB -0.174 29.518 29.700 -0.014 0.000 0.746 94 E HN 0.314 nan 8.360 nan 0.000 0.466 95 L N 1.499 122.671 121.223 -0.084 0.000 2.027 95 L HA -0.154 4.203 4.340 0.029 0.000 0.206 95 L C 2.045 178.772 176.870 -0.237 0.000 1.074 95 L CA 1.792 56.513 54.840 -0.198 0.000 0.745 95 L CB -0.231 41.859 42.059 0.052 0.000 0.898 95 L HN -0.073 nan 8.230 nan 0.000 0.433 96 E N -0.228 119.901 120.200 -0.119 0.000 2.110 96 E HA -0.189 4.179 4.350 0.029 0.000 0.193 96 E C 2.310 178.827 176.600 -0.139 0.000 0.988 96 E CA 1.407 57.745 56.400 -0.104 0.000 0.804 96 E CB -0.368 29.309 29.700 -0.037 0.000 0.745 96 E HN 0.520 nan 8.360 nan 0.000 0.458 97 L N 0.015 121.160 121.223 -0.129 0.000 2.017 97 L HA -0.162 4.196 4.340 0.029 0.000 0.208 97 L C 2.521 179.283 176.870 -0.180 0.000 1.073 97 L CA 0.818 55.600 54.840 -0.096 0.000 0.745 97 L CB -0.478 41.517 42.059 -0.107 0.000 0.894 97 L HN -0.006 nan 8.230 nan 0.000 0.432 98 V N -0.161 119.558 119.914 -0.324 0.000 2.490 98 V HA -0.266 3.872 4.120 0.029 0.000 0.250 98 V C 2.420 178.260 176.094 -0.422 0.000 1.061 98 V CA 1.615 63.645 62.300 -0.450 0.000 1.064 98 V CB -0.505 30.797 31.823 -0.869 0.000 0.670 98 V HN 0.406 nan 8.190 nan 0.000 0.461 99 K N 0.064 120.218 120.400 -0.410 0.000 2.148 99 K HA -0.074 4.264 4.320 0.029 0.000 0.204 99 K C 1.596 178.068 176.600 -0.213 0.000 1.050 99 K CA 0.983 57.119 56.287 -0.252 0.000 0.942 99 K CB -0.165 32.228 32.500 -0.177 0.000 0.724 99 K HN 0.419 nan 8.250 nan 0.000 0.446 100 N N -0.112 118.406 118.700 -0.304 0.000 2.449 100 N HA -0.018 4.740 4.740 0.029 0.000 0.191 100 N C 0.754 176.033 175.510 -0.384 0.000 1.161 100 N CA 0.929 53.665 53.050 -0.523 0.000 0.863 100 N CB 1.154 39.001 38.487 -1.067 0.000 0.980 100 N HN 0.403 nan 8.380 nan 0.000 0.458 101 G N 0.476 109.171 108.800 -0.174 0.000 2.176 101 G HA2 -0.218 3.759 3.960 0.029 0.000 0.232 101 G HA3 -0.218 3.759 3.960 0.029 0.000 0.232 101 G C 0.090 174.998 174.900 0.013 0.000 0.986 101 G CA -0.286 44.783 45.100 -0.052 0.000 0.643 101 G HN 0.134 nan 8.290 nan 0.000 0.522 102 K N 0.437 120.846 120.400 0.016 0.000 2.295 102 K HA 0.444 4.782 4.320 0.029 0.000 0.270 102 K C 0.657 177.248 176.600 -0.014 0.000 1.011 102 K CA -0.322 55.991 56.287 0.045 0.000 0.953 102 K CB 1.106 33.642 32.500 0.060 0.000 0.956 102 K HN 0.326 nan 8.250 nan 0.000 0.477 103 I N 3.028 123.602 120.570 0.007 0.000 2.312 103 I HA 0.080 4.268 4.170 0.029 0.000 0.291 103 I C -0.254 175.848 176.117 -0.025 0.000 1.031 103 I CA -0.676 60.624 61.300 -0.001 0.000 1.293 103 I CB 0.981 38.998 38.000 0.027 0.000 1.403 103 I HN 0.023 nan 8.210 nan 0.000 0.484 104 V N 7.569 127.449 119.914 -0.056 0.000 2.495 104 V HA 0.397 4.535 4.120 0.029 0.000 0.298 104 V C -0.105 175.964 176.094 -0.042 0.000 1.031 104 V CA -0.678 61.582 62.300 -0.066 0.000 0.871 104 V CB 2.161 33.913 31.823 -0.118 0.000 0.988 104 V HN 0.364 nan 8.190 nan 0.000 0.432 105 V N 3.758 123.656 119.914 -0.026 0.000 2.376 105 V HA 0.620 4.758 4.120 0.029 0.000 0.287 105 V C -0.031 176.061 176.094 -0.004 0.000 1.015 105 V CA -0.161 62.135 62.300 -0.008 0.000 0.834 105 V CB 1.579 33.400 31.823 -0.003 0.000 1.001 105 V HN 0.897 nan 8.190 nan 0.000 0.428 106 S N 3.560 119.266 115.700 0.010 0.000 2.542 106 S HA 0.448 4.936 4.470 0.029 0.000 0.293 106 S C 0.527 175.149 174.600 0.036 0.000 1.089 106 S CA -0.620 57.592 58.200 0.021 0.000 0.961 106 S CB 1.541 64.757 63.200 0.027 0.000 1.062 106 S HN 0.867 nan 8.310 nan 0.000 0.483 107 N N 2.385 121.105 118.700 0.033 0.000 2.214 107 N HA 0.228 4.986 4.740 0.029 0.000 0.214 107 N C 0.353 175.888 175.510 0.042 0.000 1.132 107 N CA -0.527 52.546 53.050 0.038 0.000 0.856 107 N CB 0.541 39.046 38.487 0.029 0.000 1.020 107 N HN 0.493 nan 8.380 nan 0.000 0.509 108 A N 1.247 124.095 122.820 0.046 0.000 2.340 108 A HA 0.333 4.671 4.320 0.029 0.000 0.268 108 A C 1.438 179.056 177.584 0.055 0.000 1.100 108 A CA -0.333 51.731 52.037 0.045 0.000 0.803 108 A CB 0.769 19.796 19.000 0.045 0.000 1.043 108 A HN 0.350 nan 8.150 nan 0.000 0.488 109 S N 1.019 116.742 115.700 0.038 0.000 2.383 109 S HA -0.043 4.444 4.470 0.029 0.000 0.229 109 S C -1.497 173.121 174.600 0.029 0.000 1.030 109 S CA 0.650 58.870 58.200 0.032 0.000 1.002 109 S CB -1.754 61.452 63.200 0.011 0.000 0.829 109 S HN 0.565 nan 8.310 nan 0.000 0.467 110 P HA 0.165 nan 4.420 nan 0.000 0.262 110 P C -0.021 177.317 177.300 0.063 0.000 1.182 110 P CA 0.368 63.410 63.100 -0.095 0.000 0.761 110 P CB -0.204 31.417 31.700 -0.132 0.000 0.795 111 F N 0.158 120.142 119.950 0.057 0.000 2.590 111 F HA -0.294 4.245 4.527 0.021 0.000 0.471 111 F C 1.850 177.693 175.800 0.072 0.000 0.551 111 F CA 1.023 59.072 58.000 0.082 0.000 1.228 111 F CB -1.637 37.430 39.000 0.113 0.000 1.862 111 F HN 0.378 nan 8.300 nan 0.000 0.271 112 R N -0.344 120.274 120.500 0.196 0.000 2.154 112 R HA -0.149 4.209 4.340 0.029 0.000 0.248 112 R C 1.432 177.803 176.300 0.118 0.000 1.155 112 R CA 1.782 57.966 56.100 0.139 0.000 0.979 112 R CB -0.255 30.099 30.300 0.090 0.000 0.869 112 R HN 0.246 nan 8.270 nan 0.000 0.452 113 M N 0.664 120.325 119.600 0.102 0.000 2.475 113 M HA 0.082 4.580 4.480 0.029 0.000 0.261 113 M C -0.148 176.206 176.300 0.090 0.000 1.177 113 M CA -0.224 55.123 55.300 0.078 0.000 0.979 113 M CB -0.175 32.453 32.600 0.047 0.000 1.482 113 M HN -0.057 nan 8.290 nan 0.000 0.484 114 D N 2.128 122.618 120.400 0.149 0.000 2.371 114 D HA 0.092 4.749 4.640 0.029 0.000 0.256 114 D C -1.826 174.529 176.300 0.091 0.000 1.193 114 D CA -1.374 52.722 54.000 0.160 0.000 0.881 114 D CB 2.108 43.092 40.800 0.306 0.000 1.143 114 D HN 0.011 nan 8.370 nan 0.000 0.473 115 P HA -0.095 nan 4.420 nan 0.000 0.220 115 P C 0.214 177.509 177.300 -0.009 0.000 1.144 115 P CA 0.950 64.052 63.100 0.005 0.000 0.800 115 P CB 0.330 32.022 31.700 -0.012 0.000 0.772 116 D N -1.845 118.549 120.400 -0.009 0.000 2.369 116 D HA 0.076 4.734 4.640 0.029 0.000 0.211 116 D C 0.094 176.398 176.300 0.006 0.000 1.077 116 D CA 0.335 54.315 54.000 -0.034 0.000 0.842 116 D CB 0.679 41.401 40.800 -0.130 0.000 0.947 116 D HN 0.049 nan 8.370 nan 0.000 0.509 117 V N 2.696 122.644 119.914 0.057 0.000 2.384 117 V HA 0.286 4.423 4.120 0.029 0.000 0.287 117 V C -2.368 173.778 176.094 0.087 0.000 1.020 117 V CA -1.917 60.443 62.300 0.099 0.000 0.850 117 V CB 1.994 33.915 31.823 0.163 0.000 0.987 117 V HN -0.172 nan 8.190 nan 0.000 0.436 118 P HA 0.230 nan 4.420 nan 0.000 0.276 118 P C -0.829 176.529 177.300 0.096 0.000 1.230 118 P CA -0.338 62.813 63.100 0.085 0.000 0.776 118 P CB 0.702 32.438 31.700 0.060 0.000 0.888 119 L N 5.488 126.783 121.223 0.119 0.000 2.283 119 L HA 0.379 4.737 4.340 0.029 0.000 0.281 119 L C -0.966 175.961 176.870 0.095 0.000 1.033 119 L CA -0.263 54.639 54.840 0.103 0.000 0.848 119 L CB -0.143 41.978 42.059 0.103 0.000 1.226 119 L HN 0.194 nan 8.230 nan 0.000 0.429 120 I N 4.223 124.835 120.570 0.071 0.000 2.392 120 I HA 0.412 4.600 4.170 0.029 0.000 0.295 120 I C -0.104 176.046 176.117 0.055 0.000 0.985 120 I CA -0.443 60.892 61.300 0.058 0.000 1.221 120 I CB 1.535 39.569 38.000 0.058 0.000 1.366 120 I HN 0.564 nan 8.210 nan 0.000 0.467 121 N N 7.862 126.594 118.700 0.054 0.000 2.648 121 N HA 0.331 5.088 4.740 0.029 0.000 0.261 121 N C -2.235 173.332 175.510 0.095 0.000 1.138 121 N CA -1.934 51.155 53.050 0.066 0.000 0.804 121 N CB 1.894 40.416 38.487 0.057 0.000 1.237 121 N HN 0.072 nan 8.380 nan 0.000 0.532 122 P HA -0.290 nan 4.420 nan 0.000 0.218 122 P C 0.648 178.086 177.300 0.230 0.000 1.018 122 P CA 2.027 65.218 63.100 0.150 0.000 1.016 122 P CB 0.370 32.124 31.700 0.089 0.000 0.748 123 E N -1.511 118.800 120.200 0.186 0.000 2.118 123 E HA -0.166 4.202 4.350 0.029 0.000 0.195 123 E C 1.961 178.773 176.600 0.353 0.000 0.992 123 E CA 1.134 57.675 56.400 0.234 0.000 0.804 123 E CB -0.663 29.172 29.700 0.226 0.000 0.741 123 E HN 0.248 nan 8.360 nan 0.000 0.458 124 I N 1.191 121.913 120.570 0.253 0.000 2.277 124 I HA -0.117 4.071 4.170 0.029 0.000 0.243 124 I C 0.764 176.872 176.117 -0.015 0.000 1.094 124 I CA 1.045 62.437 61.300 0.154 0.000 1.393 124 I CB -1.023 37.015 38.000 0.064 0.000 1.078 124 I HN 0.198 nan 8.210 nan 0.000 0.417 125 N N 0.094 118.729 118.700 -0.108 0.000 2.636 125 N HA -0.042 4.716 4.740 0.029 0.000 0.287 125 N C 0.795 176.123 175.510 -0.303 0.000 1.817 125 N CA -0.578 52.199 53.050 -0.454 0.000 0.842 125 N CB -0.940 36.988 38.487 -0.931 0.000 1.353 125 N HN 0.474 nan 8.380 nan 0.000 0.500 126 W N 0.855 122.105 121.300 -0.084 0.000 2.350 126 W HA -0.049 4.621 4.660 0.016 0.000 0.289 126 W C 0.245 176.774 176.519 0.016 0.000 1.215 126 W CA 0.749 58.079 57.345 -0.026 0.000 1.236 126 W CB -0.731 28.732 29.460 0.004 0.000 1.130 126 W HN 0.110 nan 8.180 nan 0.000 0.541 127 E N 0.289 120.068 120.200 -0.701 0.000 2.209 127 E HA -0.206 4.162 4.350 0.029 0.000 0.196 127 E C 1.732 178.318 176.600 -0.025 0.000 0.993 127 E CA 1.638 57.723 56.400 -0.526 0.000 0.819 127 E CB -0.825 28.440 29.700 -0.724 0.000 0.745 127 E HN 0.524 nan 8.360 nan 0.000 0.477 128 H N -0.085 118.901 119.070 -0.139 0.000 2.518 128 H HA -0.037 4.538 4.556 0.031 0.000 0.289 128 H C 1.693 177.002 175.328 -0.030 0.000 1.051 128 H CA 0.217 56.230 56.048 -0.058 0.000 1.280 128 H CB -0.002 29.736 29.762 -0.040 0.000 1.380 128 H HN 0.153 nan 8.280 nan 0.000 0.566 129 L N 0.834 122.096 121.223 0.065 0.000 2.353 129 L HA -0.168 4.189 4.340 0.029 0.000 0.220 129 L C 1.992 178.817 176.870 -0.076 0.000 1.133 129 L CA 0.858 55.621 54.840 -0.129 0.000 0.798 129 L CB -0.214 41.615 42.059 -0.383 0.000 0.922 129 L HN 0.380 nan 8.230 nan 0.000 0.445 130 E N 0.150 120.424 120.200 0.124 0.000 2.331 130 E HA -0.219 4.149 4.350 0.029 0.000 0.199 130 E C 2.223 178.943 176.600 0.200 0.000 1.008 130 E CA 0.803 57.340 56.400 0.228 0.000 0.843 130 E CB -0.114 29.713 29.700 0.211 0.000 0.761 130 E HN 0.580 nan 8.360 nan 0.000 0.507 131 L N 0.614 121.924 121.223 0.145 0.000 2.261 131 L HA -0.182 4.175 4.340 0.029 0.000 0.216 131 L C 2.283 179.240 176.870 0.145 0.000 1.114 131 L CA 0.627 55.569 54.840 0.170 0.000 0.777 131 L CB -0.272 41.836 42.059 0.082 0.000 0.910 131 L HN 0.210 nan 8.230 nan 0.000 0.440 132 L N -0.509 120.763 121.223 0.082 0.000 2.265 132 L HA -0.212 4.145 4.340 0.029 0.000 0.215 132 L C 2.322 179.200 176.870 0.013 0.000 1.117 132 L CA 1.073 55.955 54.840 0.069 0.000 0.782 132 L CB -0.417 41.682 42.059 0.066 0.000 0.914 132 L HN 0.241 nan 8.230 nan 0.000 0.441 133 K N -0.364 119.963 120.400 -0.121 0.000 2.362 133 K HA -0.087 4.251 4.320 0.029 0.000 0.200 133 K C 0.934 177.046 176.600 -0.814 0.000 1.046 133 K CA 1.152 57.118 56.287 -0.536 0.000 0.952 133 K CB 0.095 32.059 32.500 -0.892 0.000 0.753 133 K HN 0.254 nan 8.250 nan 0.000 0.466 134 F N -0.773 119.191 119.950 0.023 0.000 2.798 134 F HA 0.170 4.713 4.527 0.027 0.000 0.328 134 F C 2.013 177.782 175.800 -0.052 0.000 1.098 134 F CA -0.598 57.394 58.000 -0.014 0.000 1.172 134 F CB 0.022 39.007 39.000 -0.025 0.000 1.072 134 F HN -0.093 nan 8.300 nan 0.000 0.555 135 Q N 1.734 121.577 119.800 0.071 0.000 2.030 135 Q HA -0.207 4.150 4.340 0.029 0.000 0.204 135 Q C 1.918 177.855 176.000 -0.105 0.000 0.986 135 Q CA 2.118 57.900 55.803 -0.035 0.000 0.843 135 Q CB 0.048 28.798 28.738 0.020 0.000 0.904 135 Q HN 0.348 nan 8.270 nan 0.000 0.420 136 K N 0.293 120.692 120.400 -0.002 0.000 2.044 136 K HA -0.249 4.089 4.320 0.029 0.000 0.210 136 K C 2.148 178.724 176.600 -0.040 0.000 1.049 136 K CA 1.787 58.086 56.287 0.021 0.000 0.927 136 K CB -0.217 32.318 32.500 0.058 0.000 0.713 136 K HN 0.375 nan 8.250 nan 0.000 0.443 137 E N 0.897 121.087 120.200 -0.018 0.000 2.106 137 E HA -0.180 4.187 4.350 0.029 0.000 0.192 137 E C 2.030 178.593 176.600 -0.062 0.000 0.984 137 E CA 0.952 57.343 56.400 -0.014 0.000 0.806 137 E CB 0.181 29.904 29.700 0.038 0.000 0.750 137 E HN 0.212 nan 8.360 nan 0.000 0.458 138 R N -0.104 120.341 120.500 -0.092 0.000 2.073 138 R HA -0.019 4.338 4.340 0.029 0.000 0.229 138 R C 2.135 178.274 176.300 -0.269 0.000 1.120 138 R CA 1.169 57.182 56.100 -0.146 0.000 0.967 138 R CB 0.088 30.310 30.300 -0.130 0.000 0.862 138 R HN -0.034 nan 8.270 nan 0.000 0.436 139 K N -0.919 119.186 120.400 -0.491 0.000 2.356 139 K HA 0.140 4.477 4.320 0.029 0.000 0.195 139 K C 0.868 177.155 176.600 -0.522 0.000 1.037 139 K CA 0.815 56.627 56.287 -0.792 0.000 1.014 139 K CB 0.773 32.034 32.500 -2.064 0.000 0.815 139 K HN 0.380 nan 8.250 nan 0.000 0.507 140 G N 1.833 110.464 108.800 -0.282 0.000 2.225 140 G HA2 -0.175 3.803 3.960 0.029 0.000 0.264 140 G HA3 -0.175 3.803 3.960 0.029 0.000 0.264 140 G C -0.597 174.367 174.900 0.105 0.000 1.060 140 G CA -0.141 44.922 45.100 -0.063 0.000 0.833 140 G HN 0.060 nan 8.290 nan 0.000 0.498 141 W N -0.569 120.715 121.300 -0.027 0.000 2.516 141 W HA 0.627 5.303 4.660 0.025 0.000 0.343 141 W C 1.045 177.541 176.519 -0.039 0.000 1.094 141 W CA -1.405 55.914 57.345 -0.043 0.000 1.250 141 W CB 0.953 30.375 29.460 -0.063 0.000 1.308 141 W HN 0.076 nan 8.180 nan 0.000 0.588 142 K N 0.773 121.279 120.400 0.176 0.000 2.356 142 K HA 0.184 4.522 4.320 0.029 0.000 0.195 142 K C 1.203 177.845 176.600 0.069 0.000 1.037 142 K CA 0.298 56.633 56.287 0.079 0.000 1.014 142 K CB 0.467 32.973 32.500 0.010 0.000 0.815 142 K HN 0.450 nan 8.250 nan 0.000 0.507 143 G N 0.567 109.409 108.800 0.070 0.000 2.671 143 G HA2 0.531 4.509 3.960 0.029 0.000 0.275 143 G HA3 0.531 4.509 3.960 0.029 0.000 0.275 143 G C -0.840 174.120 174.900 0.101 0.000 1.368 143 G CA -0.528 44.586 45.100 0.023 0.000 1.044 143 G HN -0.091 nan 8.290 nan 0.000 0.543 144 I N 0.168 120.761 120.570 0.038 0.000 2.582 144 I HA 0.442 4.629 4.170 0.029 0.000 0.292 144 I C -1.257 174.860 176.117 0.000 0.000 1.066 144 I CA -0.629 60.722 61.300 0.086 0.000 1.053 144 I CB 1.598 39.643 38.000 0.074 0.000 1.241 144 I HN 0.291 nan 8.210 nan 0.000 0.421 145 L N 7.531 128.792 121.223 0.062 0.000 2.381 145 L HA 0.732 5.089 4.340 0.029 0.000 0.274 145 L C -1.160 175.737 176.870 0.044 0.000 0.988 145 L CA -0.388 54.436 54.840 -0.026 0.000 0.824 145 L CB 1.860 43.812 42.059 -0.178 0.000 1.263 145 L HN 0.292 nan 8.230 nan 0.000 0.410 146 V N 4.562 124.485 119.914 0.015 0.000 2.735 146 V HA 0.686 4.824 4.120 0.029 0.000 0.310 146 V C -0.421 175.698 176.094 0.041 0.000 1.061 146 V CA -0.869 61.449 62.300 0.030 0.000 0.913 146 V CB 2.047 33.874 31.823 0.007 0.000 1.005 146 V HN 0.628 nan 8.190 nan 0.000 0.428 147 K N 2.349 122.786 120.400 0.063 0.000 2.340 147 K HA 0.599 4.937 4.320 0.029 0.000 0.244 147 K C -1.051 175.588 176.600 0.065 0.000 0.973 147 K CA -0.754 55.577 56.287 0.074 0.000 0.828 147 K CB 2.470 35.036 32.500 0.110 0.000 1.226 147 K HN 0.739 nan 8.250 nan 0.000 0.437 148 N N 1.541 120.276 118.700 0.060 0.000 2.319 148 N HA 0.435 5.193 4.740 0.029 0.000 0.305 148 N C -2.571 172.972 175.510 0.055 0.000 1.103 148 N CA -1.403 51.679 53.050 0.053 0.000 0.815 148 N CB 2.206 40.718 38.487 0.042 0.000 1.288 148 N HN 0.258 nan 8.380 nan 0.000 0.493 149 P HA -0.006 nan 4.420 nan 0.000 0.277 149 P C -0.983 176.345 177.300 0.046 0.000 1.271 149 P CA -0.420 62.710 63.100 0.050 0.000 0.795 149 P CB 0.604 32.333 31.700 0.049 0.000 1.101 150 N N 0.281 119.007 118.700 0.044 0.000 2.356 150 N HA -0.074 4.684 4.740 0.029 0.000 0.252 150 N C 1.442 176.986 175.510 0.057 0.000 1.241 150 N CA 0.029 53.106 53.050 0.045 0.000 0.861 150 N CB 0.435 38.943 38.487 0.034 0.000 1.075 150 N HN 0.503 nan 8.380 nan 0.000 0.461 151 C N 2.242 121.584 119.300 0.070 0.000 2.385 151 C HA -0.145 4.332 4.460 0.029 0.000 0.275 151 C C 2.456 177.521 174.990 0.126 0.000 1.207 151 C CA 1.350 60.416 59.018 0.080 0.000 1.760 151 C CB -1.682 26.095 27.740 0.061 0.000 2.051 151 C HN 0.799 nan 8.230 nan 0.000 0.467 152 T N 1.794 116.453 114.554 0.174 0.000 2.746 152 T HA 0.012 4.380 4.350 0.029 0.000 0.267 152 T C 2.363 177.105 174.700 0.070 0.000 1.039 152 T CA 1.964 64.151 62.100 0.145 0.000 1.142 152 T CB -0.632 68.262 68.868 0.043 0.000 0.866 152 T HN 0.800 nan 8.240 nan 0.000 0.444 153 A N 1.698 124.549 122.820 0.051 0.000 1.877 153 A HA 0.113 4.450 4.320 0.029 0.000 0.216 153 A C 2.693 180.300 177.584 0.038 0.000 1.186 153 A CA 1.936 53.994 52.037 0.035 0.000 0.620 153 A CB -1.259 17.760 19.000 0.032 0.000 0.822 153 A HN 0.508 nan 8.150 nan 0.000 0.443 154 A N 0.014 122.862 122.820 0.046 0.000 1.892 154 A HA -0.159 4.179 4.320 0.029 0.000 0.218 154 A C 2.152 179.761 177.584 0.042 0.000 1.188 154 A CA 1.742 53.806 52.037 0.044 0.000 0.631 154 A CB -0.693 18.334 19.000 0.044 0.000 0.822 154 A HN 0.526 nan 8.150 nan 0.000 0.447 155 I N -0.796 119.803 120.570 0.049 0.000 2.179 155 I HA -0.269 3.919 4.170 0.029 0.000 0.242 155 I C 2.561 178.697 176.117 0.032 0.000 1.088 155 I CA 1.229 62.557 61.300 0.046 0.000 1.357 155 I CB -0.368 37.671 38.000 0.065 0.000 1.051 155 I HN 0.259 nan 8.210 nan 0.000 0.409 156 M N 0.601 120.219 119.600 0.029 0.000 2.213 156 M HA -0.145 4.352 4.480 0.029 0.000 0.263 156 M C 2.661 178.958 176.300 -0.004 0.000 1.062 156 M CA 1.906 57.212 55.300 0.011 0.000 1.105 156 M CB -1.569 31.037 32.600 0.010 0.000 1.385 156 M HN 0.394 nan 8.290 nan 0.000 0.417 157 S N -0.004 115.697 115.700 0.001 0.000 2.423 157 S HA -0.112 4.375 4.470 0.029 0.000 0.231 157 S C 1.956 176.531 174.600 -0.042 0.000 1.014 157 S CA 0.864 59.055 58.200 -0.015 0.000 0.965 157 S CB -0.332 62.870 63.200 0.003 0.000 0.785 157 S HN 0.298 nan 8.310 nan 0.000 0.495 158 M N 2.465 122.050 119.600 -0.025 0.000 2.082 158 M HA -0.015 4.483 4.480 0.029 0.000 0.258 158 M C -0.470 175.739 176.300 -0.152 0.000 1.071 158 M CA 1.522 56.792 55.300 -0.050 0.000 1.103 158 M CB -2.755 29.854 32.600 0.014 0.000 1.307 158 M HN 0.311 nan 8.290 nan 0.000 0.409 159 P HA -0.025 nan 4.420 nan 0.000 0.222 159 P C 1.866 179.081 177.300 -0.141 0.000 1.153 159 P CA 1.204 64.230 63.100 -0.123 0.000 0.798 159 P CB -0.075 31.588 31.700 -0.061 0.000 0.796 160 I N 0.061 120.564 120.570 -0.111 0.000 2.202 160 I HA -0.224 3.964 4.170 0.029 0.000 0.242 160 I C 2.685 178.727 176.117 -0.125 0.000 1.091 160 I CA 1.317 62.560 61.300 -0.094 0.000 1.368 160 I CB -0.514 37.451 38.000 -0.058 0.000 1.058 160 I HN -0.077 nan 8.210 nan 0.000 0.410 161 K N 2.141 122.443 120.400 -0.163 0.000 2.015 161 K HA -0.174 4.164 4.320 0.029 0.000 0.216 161 K C -0.752 175.721 176.600 -0.211 0.000 1.052 161 K CA 2.040 58.222 56.287 -0.174 0.000 0.937 161 K CB -1.596 30.785 32.500 -0.198 0.000 0.719 161 K HN 0.161 nan 8.250 nan 0.000 0.446 162 P HA -0.096 nan 4.420 nan 0.000 0.231 162 P C 0.179 177.396 177.300 -0.138 0.000 1.158 162 P CA 1.151 64.082 63.100 -0.282 0.000 0.763 162 P CB 0.071 31.495 31.700 -0.461 0.000 0.805 163 L N -1.462 119.685 121.223 -0.127 0.000 3.122 163 L HA 0.216 4.573 4.340 0.029 0.000 0.274 163 L C 1.861 178.694 176.870 -0.061 0.000 1.222 163 L CA -0.402 54.390 54.840 -0.080 0.000 1.028 163 L CB -0.093 41.919 42.059 -0.078 0.000 1.386 163 L HN -0.187 nan 8.230 nan 0.000 0.578 164 I N 0.897 121.431 120.570 -0.060 0.000 2.315 164 I HA -0.288 3.899 4.170 0.029 0.000 0.251 164 I C 2.301 178.402 176.117 -0.028 0.000 1.125 164 I CA 1.802 63.077 61.300 -0.040 0.000 1.392 164 I CB -0.050 37.930 38.000 -0.032 0.000 1.065 164 I HN 0.336 nan 8.210 nan 0.000 0.424 165 E N 0.110 120.294 120.200 -0.026 0.000 2.208 165 E HA -0.170 4.198 4.350 0.029 0.000 0.193 165 E C 2.227 178.813 176.600 -0.023 0.000 0.988 165 E CA 1.145 57.533 56.400 -0.020 0.000 0.828 165 E CB -0.031 29.660 29.700 -0.016 0.000 0.763 165 E HN 0.607 nan 8.360 nan 0.000 0.478 166 I N 0.354 120.905 120.570 -0.031 0.000 2.339 166 I HA -0.126 4.061 4.170 0.029 0.000 0.245 166 I C 2.571 178.672 176.117 -0.027 0.000 1.096 166 I CA 0.752 62.032 61.300 -0.034 0.000 1.408 166 I CB -0.308 37.664 38.000 -0.047 0.000 1.092 166 I HN 0.034 nan 8.210 nan 0.000 0.423 167 A N 0.505 123.308 122.820 -0.028 0.000 1.978 167 A HA -0.200 4.138 4.320 0.029 0.000 0.220 167 A C 2.350 179.924 177.584 -0.016 0.000 1.170 167 A CA 2.386 54.410 52.037 -0.023 0.000 0.636 167 A CB -1.075 17.909 19.000 -0.027 0.000 0.810 167 A HN 0.378 nan 8.150 nan 0.000 0.448 168 T N -0.014 114.531 114.554 -0.015 0.000 2.867 168 T HA -0.054 4.314 4.350 0.029 0.000 0.268 168 T C 0.915 175.610 174.700 -0.009 0.000 1.057 168 T CA 1.443 63.537 62.100 -0.010 0.000 1.136 168 T CB -0.158 68.705 68.868 -0.009 0.000 0.874 168 T HN 0.512 nan 8.240 nan 0.000 0.466 169 K N 2.314 122.708 120.400 -0.010 0.000 2.778 169 K HA 0.369 4.707 4.320 0.029 0.000 0.238 169 K C -0.361 176.235 176.600 -0.007 0.000 1.233 169 K CA -0.339 55.943 56.287 -0.008 0.000 1.195 169 K CB 0.410 32.905 32.500 -0.009 0.000 1.743 169 K HN 0.306 nan 8.250 nan 0.000 0.418 170 S N -0.424 115.273 115.700 -0.005 0.000 2.656 170 S HA 0.359 4.846 4.470 0.029 0.000 0.265 170 S C -1.917 172.682 174.600 -0.002 0.000 1.132 170 S CA -1.152 57.047 58.200 -0.003 0.000 0.819 170 S CB 1.162 64.360 63.200 -0.004 0.000 1.119 170 S HN 0.136 nan 8.310 nan 0.000 0.476 171 K N 1.144 121.544 120.400 0.001 0.000 2.293 171 K HA 0.647 4.985 4.320 0.029 0.000 0.267 171 K C -1.405 175.196 176.600 0.001 0.000 1.010 171 K CA -0.751 55.537 56.287 0.001 0.000 0.875 171 K CB 0.292 32.794 32.500 0.002 0.000 1.106 171 K HN 0.680 nan 8.250 nan 0.000 0.450 172 I N 6.113 126.682 120.570 -0.001 0.000 2.301 172 I HA 0.259 4.446 4.170 0.029 0.000 0.292 172 I C -0.222 175.895 176.117 -0.000 0.000 1.046 172 I CA -0.584 60.715 61.300 -0.002 0.000 1.282 172 I CB 0.652 38.650 38.000 -0.004 0.000 1.409 172 I HN 0.397 nan 8.210 nan 0.000 0.484 173 I N 8.044 128.614 120.570 0.001 0.000 2.336 173 I HA 0.456 4.644 4.170 0.029 0.000 0.292 173 I C -0.005 176.112 176.117 -0.001 0.000 0.991 173 I CA -0.384 60.916 61.300 0.001 0.000 1.227 173 I CB 1.245 39.246 38.000 0.002 0.000 1.366 173 I HN 0.434 nan 8.210 nan 0.000 0.466 174 I N 5.122 125.691 120.570 -0.002 0.000 2.533 174 I HA 0.334 4.522 4.170 0.029 0.000 0.290 174 I C -0.264 175.849 176.117 -0.007 0.000 1.056 174 I CA -0.346 60.952 61.300 -0.004 0.000 1.057 174 I CB 2.527 40.523 38.000 -0.006 0.000 1.240 174 I HN 0.411 nan 8.210 nan 0.000 0.423 175 T N 3.063 117.612 114.554 -0.009 0.000 2.809 175 T HA 0.467 4.835 4.350 0.029 0.000 0.284 175 T C -0.184 174.503 174.700 -0.021 0.000 0.992 175 T CA -0.608 61.485 62.100 -0.013 0.000 0.957 175 T CB 1.359 70.222 68.868 -0.009 0.000 0.942 175 T HN 0.707 nan 8.240 nan 0.000 0.439 176 T N 1.471 116.003 114.554 -0.037 0.000 2.823 176 T HA 0.719 5.087 4.350 0.029 0.000 0.279 176 T C -0.659 173.995 174.700 -0.077 0.000 0.998 176 T CA -0.926 61.139 62.100 -0.058 0.000 0.994 176 T CB 0.649 69.463 68.868 -0.089 0.000 0.960 176 T HN 0.193 nan 8.240 nan 0.000 0.448 177 L N 3.314 124.497 121.223 -0.067 0.000 2.295 177 L HA 0.410 4.768 4.340 0.029 0.000 0.281 177 L C 0.254 177.069 176.870 -0.091 0.000 1.018 177 L CA -0.252 54.551 54.840 -0.062 0.000 0.841 177 L CB 1.423 43.469 42.059 -0.022 0.000 1.218 177 L HN 0.697 nan 8.230 nan 0.000 0.424 178 Q N 2.228 121.925 119.800 -0.173 0.000 2.293 178 Q HA 0.758 5.116 4.340 0.029 0.000 0.261 178 Q C -0.095 175.909 176.000 0.007 0.000 0.960 178 Q CA -0.861 54.772 55.803 -0.283 0.000 0.882 178 Q CB 2.222 30.541 28.738 -0.699 0.000 1.275 178 Q HN 0.711 nan 8.270 nan 0.000 0.445 179 A N 2.026 124.999 122.820 0.256 0.000 2.448 179 A HA 0.086 4.424 4.320 0.029 0.000 0.239 179 A C 1.168 178.820 177.584 0.113 0.000 1.080 179 A CA -0.363 51.767 52.037 0.155 0.000 0.779 179 A CB 0.318 19.395 19.000 0.128 0.000 1.026 179 A HN 0.700 nan 8.150 nan 0.000 0.499 180 V N 1.828 121.766 119.914 0.040 0.000 2.343 180 V HA -0.248 3.890 4.120 0.029 0.000 0.247 180 V C 2.856 178.957 176.094 0.011 0.000 1.051 180 V CA 2.727 65.031 62.300 0.006 0.000 1.036 180 V CB -1.039 30.766 31.823 -0.030 0.000 0.654 180 V HN 1.164 nan 8.190 nan 0.000 0.451 181 S N 1.127 116.833 115.700 0.011 0.000 2.420 181 S HA -0.169 4.318 4.470 0.029 0.000 0.237 181 S C 2.059 176.681 174.600 0.036 0.000 1.023 181 S CA 1.440 59.648 58.200 0.013 0.000 0.991 181 S CB -1.064 62.141 63.200 0.008 0.000 0.792 181 S HN 0.592 nan 8.310 nan 0.000 0.488 182 G N 1.053 109.905 108.800 0.086 0.000 2.501 182 G HA2 0.117 4.095 3.960 0.029 0.000 0.220 182 G HA3 0.117 4.095 3.960 0.029 0.000 0.220 182 G C 1.138 176.083 174.900 0.076 0.000 1.114 182 G CA 0.584 45.764 45.100 0.133 0.000 0.757 182 G HN 0.907 nan 8.290 nan 0.000 0.559 183 A N -0.487 122.359 122.820 0.044 0.000 2.460 183 A HA 0.617 4.954 4.320 0.029 0.000 0.258 183 A C 1.244 178.844 177.584 0.026 0.000 1.300 183 A CA 0.970 53.020 52.037 0.021 0.000 0.913 183 A CB -0.436 18.564 19.000 0.000 0.000 1.031 183 A HN 1.703 nan 8.150 nan 0.000 0.512 184 G N -1.648 107.176 108.800 0.040 0.000 2.685 184 G HA2 -0.253 3.725 3.960 0.029 0.000 0.387 184 G HA3 -0.253 3.725 3.960 0.029 0.000 0.387 184 G C 0.207 175.158 174.900 0.085 0.000 1.324 184 G CA 0.073 45.213 45.100 0.065 0.000 0.878 184 G HN 0.635 nan 8.290 nan 0.000 0.527 185 Y N 0.816 121.111 120.300 -0.008 0.000 2.337 185 Y HA 0.147 4.712 4.550 0.025 0.000 0.293 185 Y C 2.360 178.261 175.900 0.002 0.000 1.123 185 Y CA 2.311 60.404 58.100 -0.011 0.000 1.201 185 Y CB 0.194 38.639 38.460 -0.024 0.000 1.011 185 Y HN 0.510 nan 8.280 nan 0.000 0.545 186 N N -1.253 117.494 118.700 0.078 0.000 2.200 186 N HA 0.131 4.889 4.740 0.029 0.000 0.224 186 N C 1.639 177.155 175.510 0.010 0.000 1.179 186 N CA 0.357 53.421 53.050 0.023 0.000 0.877 186 N CB 0.429 38.969 38.487 0.088 0.000 1.072 186 N HN 0.279 nan 8.380 nan 0.000 0.519 187 G N 0.917 109.721 108.800 0.007 0.000 2.422 187 G HA2 -0.074 3.904 3.960 0.029 0.000 0.218 187 G HA3 -0.074 3.904 3.960 0.029 0.000 0.218 187 G C 0.497 175.393 174.900 -0.006 0.000 1.146 187 G CA 0.680 45.783 45.100 0.005 0.000 0.769 187 G HN 0.177 nan 8.290 nan 0.000 0.547 188 I N 0.974 121.531 120.570 -0.021 0.000 2.433 188 I HA 0.296 4.484 4.170 0.029 0.000 0.292 188 I C 0.303 176.413 176.117 -0.013 0.000 1.001 188 I CA -0.761 60.526 61.300 -0.020 0.000 1.119 188 I CB 2.270 40.252 38.000 -0.030 0.000 1.289 188 I HN 0.079 nan 8.210 nan 0.000 0.438 189 S N 4.958 120.661 115.700 0.005 0.000 2.603 189 S HA 0.193 4.681 4.470 0.029 0.000 0.268 189 S C 0.886 175.522 174.600 0.060 0.000 1.317 189 S CA -0.327 57.897 58.200 0.040 0.000 1.012 189 S CB 0.770 63.996 63.200 0.044 0.000 0.926 189 S HN 0.618 nan 8.310 nan 0.000 0.539 190 F N 2.343 122.270 119.950 -0.038 0.000 2.134 190 F HA -0.074 4.470 4.527 0.028 0.000 0.299 190 F C 2.150 177.936 175.800 -0.023 0.000 1.097 190 F CA 1.661 59.640 58.000 -0.035 0.000 1.264 190 F CB -0.320 38.661 39.000 -0.032 0.000 1.001 190 F HN 0.486 nan 8.300 nan 0.000 0.479 191 M N 0.317 119.939 119.600 0.036 0.000 2.213 191 M HA -0.140 4.358 4.480 0.029 0.000 0.263 191 M C 2.443 178.670 176.300 -0.122 0.000 1.062 191 M CA 1.572 56.839 55.300 -0.055 0.000 1.105 191 M CB -1.921 30.712 32.600 0.054 0.000 1.385 191 M HN 0.357 nan 8.290 nan 0.000 0.417 192 A N -0.885 121.885 122.820 -0.084 0.000 1.970 192 A HA -0.042 4.296 4.320 0.029 0.000 0.216 192 A C 2.118 179.639 177.584 -0.105 0.000 1.170 192 A CA 1.170 53.163 52.037 -0.073 0.000 0.645 192 A CB -0.285 18.694 19.000 -0.035 0.000 0.816 192 A HN 0.406 nan 8.150 nan 0.000 0.447 193 I N -0.665 119.813 120.570 -0.152 0.000 4.244 193 I HA 0.134 4.321 4.170 0.029 0.000 0.318 193 I C 0.445 176.436 176.117 -0.211 0.000 1.282 193 I CA 0.161 61.373 61.300 -0.147 0.000 1.276 193 I CB 0.178 38.117 38.000 -0.101 0.000 1.183 193 I HN 0.328 nan 8.210 nan 0.000 0.431 194 E N 1.331 121.301 120.200 -0.384 0.000 2.465 194 E HA 0.310 4.678 4.350 0.029 0.000 0.260 194 E C 1.111 177.546 176.600 -0.275 0.000 0.980 194 E CA 0.599 56.741 56.400 -0.430 0.000 0.927 194 E CB -0.385 28.720 29.700 -0.991 0.000 0.934 194 E HN 0.447 nan 8.360 nan 0.000 0.459 195 G N 2.585 111.288 108.800 -0.162 0.000 2.225 195 G HA2 -0.364 3.614 3.960 0.029 0.000 0.267 195 G HA3 -0.364 3.614 3.960 0.029 0.000 0.267 195 G C -0.014 174.833 174.900 -0.089 0.000 1.024 195 G CA 0.625 45.665 45.100 -0.101 0.000 0.784 195 G HN 0.893 nan 8.290 nan 0.000 0.507 196 N N -1.167 117.477 118.700 -0.094 0.000 3.157 196 N HA 0.810 5.568 4.740 0.029 0.000 0.291 196 N C -0.989 174.488 175.510 -0.056 0.000 1.515 196 N CA -0.794 52.213 53.050 -0.073 0.000 0.807 196 N CB 1.380 39.816 38.487 -0.085 0.000 1.672 196 N HN 0.146 nan 8.380 nan 0.000 0.592 197 I N 1.016 121.561 120.570 -0.041 0.000 2.644 197 I HA 0.410 4.597 4.170 0.029 0.000 0.291 197 I C -1.115 174.991 176.117 -0.018 0.000 1.180 197 I CA -0.488 60.794 61.300 -0.030 0.000 1.040 197 I CB 2.103 40.089 38.000 -0.023 0.000 1.255 197 I HN 0.421 nan 8.210 nan 0.000 0.422 198 I N 7.707 128.269 120.570 -0.012 0.000 2.437 198 I HA 0.281 4.469 4.170 0.029 0.000 0.279 198 I C -1.807 174.327 176.117 0.028 0.000 1.028 198 I CA -1.491 59.816 61.300 0.012 0.000 1.142 198 I CB 1.685 39.692 38.000 0.011 0.000 1.266 198 I HN 0.322 nan 8.210 nan 0.000 0.461 199 P HA -0.086 nan 4.420 nan 0.000 0.269 199 P C -0.749 176.636 177.300 0.141 0.000 1.376 199 P CA 0.635 63.770 63.100 0.058 0.000 0.775 199 P CB -0.296 31.428 31.700 0.040 0.000 1.345 200 Y N 0.348 120.629 120.300 -0.032 0.000 2.441 200 Y HA 0.509 5.080 4.550 0.035 0.000 0.334 200 Y C -1.401 174.481 175.900 -0.031 0.000 1.061 200 Y CA -1.467 56.616 58.100 -0.029 0.000 1.032 200 Y CB 1.434 39.880 38.460 -0.024 0.000 1.266 200 Y HN -0.234 nan 8.280 nan 0.000 0.441 201 I N 6.534 126.702 120.570 -0.671 0.000 2.517 201 I HA 0.226 4.413 4.170 0.029 0.000 0.280 201 I C -0.828 174.808 176.117 -0.802 0.000 1.061 201 I CA -1.138 59.806 61.300 -0.594 0.000 1.091 201 I CB 1.595 39.421 38.000 -0.290 0.000 1.205 201 I HN 0.511 nan 8.210 nan 0.000 0.459 202 K N 4.999 124.837 120.400 -0.936 0.000 2.476 202 K HA -0.011 4.327 4.320 0.029 0.000 0.273 202 K C 1.284 177.745 176.600 -0.232 0.000 1.056 202 K CA 1.679 57.651 56.287 -0.525 0.000 1.150 202 K CB -0.017 32.364 32.500 -0.198 0.000 0.838 202 K HN 0.853 nan 8.250 nan 0.000 0.486 203 G N 3.128 111.862 108.800 -0.111 0.000 2.196 203 G HA2 -0.408 3.569 3.960 0.029 0.000 0.268 203 G HA3 -0.408 3.569 3.960 0.029 0.000 0.268 203 G C 0.949 175.814 174.900 -0.059 0.000 0.975 203 G CA 0.898 45.969 45.100 -0.048 0.000 0.648 203 G HN 0.736 nan 8.290 nan 0.000 0.538 204 E N 0.600 120.737 120.200 -0.105 0.000 2.072 204 E HA -0.004 4.364 4.350 0.029 0.000 0.191 204 E C 2.275 178.845 176.600 -0.050 0.000 0.985 204 E CA 1.927 58.277 56.400 -0.084 0.000 0.801 204 E CB -0.259 29.364 29.700 -0.127 0.000 0.750 204 E HN 0.730 nan 8.360 nan 0.000 0.452 205 E N -0.106 120.071 120.200 -0.038 0.000 2.072 205 E HA -0.184 4.184 4.350 0.029 0.000 0.191 205 E C 1.676 178.276 176.600 -0.000 0.000 0.985 205 E CA 1.275 57.669 56.400 -0.010 0.000 0.801 205 E CB -0.111 29.598 29.700 0.015 0.000 0.750 205 E HN 0.281 nan 8.360 nan 0.000 0.452 206 D N 0.672 121.075 120.400 0.005 0.000 2.117 206 D HA -0.112 4.546 4.640 0.029 0.000 0.198 206 D C 1.616 177.919 176.300 0.005 0.000 0.982 206 D CA 1.084 55.089 54.000 0.008 0.000 0.828 206 D CB 0.183 40.990 40.800 0.012 0.000 0.967 206 D HN -0.036 nan 8.370 nan 0.000 0.464 207 K N -0.171 120.229 120.400 -0.000 0.000 2.097 207 K HA -0.075 4.263 4.320 0.029 0.000 0.206 207 K C 2.219 178.824 176.600 0.007 0.000 1.049 207 K CA 0.817 57.106 56.287 0.004 0.000 0.933 207 K CB -0.010 32.490 32.500 -0.000 0.000 0.717 207 K HN 0.273 nan 8.250 nan 0.000 0.442 208 I N 0.945 121.515 120.570 0.001 0.000 2.113 208 I HA -0.292 3.896 4.170 0.029 0.000 0.238 208 I C 2.567 178.688 176.117 0.007 0.000 1.070 208 I CA 1.217 62.519 61.300 0.004 0.000 1.332 208 I CB -0.474 37.522 38.000 -0.006 0.000 1.044 208 I HN 0.156 nan 8.210 nan 0.000 0.402 209 A N 0.979 123.802 122.820 0.005 0.000 1.865 209 A HA -0.248 4.090 4.320 0.029 0.000 0.217 209 A C 2.327 179.917 177.584 0.010 0.000 1.191 209 A CA 1.890 53.931 52.037 0.007 0.000 0.623 209 A CB -0.552 18.452 19.000 0.006 0.000 0.826 209 A HN 0.338 nan 8.150 nan 0.000 0.444 210 K N -0.529 119.878 120.400 0.012 0.000 2.002 210 K HA -0.146 4.192 4.320 0.029 0.000 0.209 210 K C 2.034 178.648 176.600 0.022 0.000 1.048 210 K CA 1.592 57.888 56.287 0.015 0.000 0.930 210 K CB -0.260 32.248 32.500 0.014 0.000 0.714 210 K HN 0.600 nan 8.250 nan 0.000 0.438 211 E N 0.743 120.958 120.200 0.024 0.000 2.118 211 E HA -0.192 4.175 4.350 0.029 0.000 0.195 211 E C 1.924 178.544 176.600 0.034 0.000 0.992 211 E CA 0.706 57.126 56.400 0.034 0.000 0.804 211 E CB -0.031 29.689 29.700 0.034 0.000 0.741 211 E HN 0.061 nan 8.360 nan 0.000 0.458 212 L N 0.680 121.918 121.223 0.024 0.000 2.131 212 L HA -0.153 4.205 4.340 0.029 0.000 0.210 212 L C 2.259 179.143 176.870 0.024 0.000 1.092 212 L CA 1.702 56.554 54.840 0.020 0.000 0.759 212 L CB -0.610 41.455 42.059 0.011 0.000 0.903 212 L HN 0.072 nan 8.230 nan 0.000 0.435 213 T N -1.245 113.323 114.554 0.024 0.000 2.821 213 T HA -0.211 4.157 4.350 0.029 0.000 0.267 213 T C 1.976 176.701 174.700 0.041 0.000 1.046 213 T CA 1.499 63.614 62.100 0.025 0.000 1.139 213 T CB 0.024 68.903 68.868 0.017 0.000 0.871 213 T HN 0.275 nan 8.240 nan 0.000 0.454 214 K N 0.428 120.860 120.400 0.053 0.000 2.137 214 K HA 0.154 4.491 4.320 0.029 0.000 0.202 214 K C 2.173 178.861 176.600 0.146 0.000 1.052 214 K CA 0.501 56.838 56.287 0.082 0.000 0.961 214 K CB -0.116 32.428 32.500 0.073 0.000 0.741 214 K HN 0.248 nan 8.250 nan 0.000 0.452 215 L N 1.249 122.529 121.223 0.095 0.000 2.083 215 L HA -0.174 4.184 4.340 0.029 0.000 0.209 215 L C 1.459 178.353 176.870 0.039 0.000 1.083 215 L CA 1.003 55.882 54.840 0.064 0.000 0.752 215 L CB -0.277 41.802 42.059 0.033 0.000 0.899 215 L HN 0.243 nan 8.230 nan 0.000 0.433 216 N N 0.024 118.755 118.700 0.052 0.000 2.270 216 N HA 0.070 4.828 4.740 0.029 0.000 0.198 216 N C 0.794 176.350 175.510 0.076 0.000 1.117 216 N CA 0.278 53.348 53.050 0.033 0.000 0.845 216 N CB 0.419 38.911 38.487 0.009 0.000 0.980 216 N HN 0.215 nan 8.380 nan 0.000 0.486 217 G N 0.621 109.515 108.800 0.157 0.000 2.651 217 G HA2 0.134 4.112 3.960 0.029 0.000 0.260 217 G HA3 0.134 4.112 3.960 0.029 0.000 0.260 217 G C -0.180 174.838 174.900 0.196 0.000 1.216 217 G CA -0.226 44.954 45.100 0.134 0.000 0.913 217 G HN 0.050 nan 8.290 nan 0.000 0.535 218 K N -0.408 120.032 120.400 0.066 0.000 2.270 218 K HA 0.453 4.791 4.320 0.029 0.000 0.255 218 K C -1.128 175.436 176.600 -0.060 0.000 0.936 218 K CA -0.868 55.455 56.287 0.060 0.000 0.809 218 K CB 1.737 34.249 32.500 0.020 0.000 1.131 218 K HN 0.286 nan 8.250 nan 0.000 0.427 219 L N 3.711 124.902 121.223 -0.053 0.000 2.313 219 L HA 0.283 4.641 4.340 0.029 0.000 0.282 219 L C -1.247 175.588 176.870 -0.057 0.000 1.092 219 L CA 0.746 55.520 54.840 -0.110 0.000 0.831 219 L CB 0.516 42.544 42.059 -0.052 0.000 1.159 219 L HN 0.651 nan 8.230 nan 0.000 0.442 220 E N 4.223 124.382 120.200 -0.069 0.000 2.287 220 E HA 0.297 4.664 4.350 0.029 0.000 0.274 220 E C -0.813 175.746 176.600 -0.068 0.000 0.896 220 E CA -0.726 55.642 56.400 -0.052 0.000 0.788 220 E CB 1.094 30.765 29.700 -0.047 0.000 1.244 220 E HN 0.659 nan 8.360 nan 0.000 0.408 221 N N 3.362 122.024 118.700 -0.062 0.000 2.727 221 N HA -0.206 4.551 4.740 0.029 0.000 0.251 221 N C -0.747 174.661 175.510 -0.170 0.000 1.040 221 N CA 0.747 53.737 53.050 -0.100 0.000 0.712 221 N CB -1.010 37.417 38.487 -0.100 0.000 0.912 221 N HN 0.723 nan 8.380 nan 0.000 0.545 222 N N -2.439 116.179 118.700 -0.137 0.000 2.741 222 N HA -0.260 4.497 4.740 0.029 0.000 0.251 222 N C -0.347 175.071 175.510 -0.153 0.000 1.112 222 N CA 1.845 54.777 53.050 -0.197 0.000 0.750 222 N CB -1.288 36.693 38.487 -0.843 0.000 1.119 222 N HN 0.938 nan 8.380 nan 0.000 0.561 223 Q N -1.104 118.623 119.800 -0.120 0.000 2.511 223 Q HA 0.720 5.078 4.340 0.029 0.000 0.289 223 Q C -1.072 174.842 176.000 -0.143 0.000 1.021 223 Q CA -0.935 54.797 55.803 -0.118 0.000 0.785 223 Q CB 1.475 30.141 28.738 -0.119 0.000 1.472 223 Q HN 0.174 nan 8.270 nan 0.000 0.411 224 I N 1.894 122.364 120.570 -0.167 0.000 2.312 224 I HA 0.258 4.446 4.170 0.029 0.000 0.290 224 I C -0.511 175.524 176.117 -0.136 0.000 1.008 224 I CA -0.980 60.181 61.300 -0.232 0.000 1.226 224 I CB 1.078 38.886 38.000 -0.319 0.000 1.371 224 I HN 0.533 nan 8.210 nan 0.000 0.468 225 I N 9.043 129.548 120.570 -0.109 0.000 2.322 225 I HA 0.243 4.430 4.170 0.029 0.000 0.292 225 I C -2.073 174.021 176.117 -0.039 0.000 1.060 225 I CA -2.489 58.774 61.300 -0.061 0.000 1.309 225 I CB 0.273 38.245 38.000 -0.045 0.000 1.415 225 I HN 0.167 nan 8.210 nan 0.000 0.492 226 P HA 0.034 nan 4.420 nan 0.000 0.262 226 P C -0.193 177.108 177.300 0.001 0.000 1.182 226 P CA -0.005 63.091 63.100 -0.006 0.000 0.761 226 P CB 0.602 32.298 31.700 -0.007 0.000 0.795 227 A N 3.499 126.328 122.820 0.014 0.000 2.407 227 A HA 0.097 4.435 4.320 0.029 0.000 0.248 227 A C 0.696 178.283 177.584 0.004 0.000 1.082 227 A CA -0.270 51.773 52.037 0.010 0.000 0.785 227 A CB -0.175 18.834 19.000 0.016 0.000 1.020 227 A HN 0.581 nan 8.150 nan 0.000 0.489 228 N N 2.408 121.108 118.700 0.000 0.000 2.508 228 N HA 0.213 4.970 4.740 0.029 0.000 0.253 228 N C -1.358 174.151 175.510 -0.002 0.000 1.145 228 N CA 0.236 53.285 53.050 -0.002 0.000 0.973 228 N CB -0.290 38.195 38.487 -0.003 0.000 1.305 228 N HN 0.542 nan 8.380 nan 0.000 0.506 229 L N 2.542 123.765 121.223 -0.000 0.000 2.342 229 L HA 0.240 4.598 4.340 0.029 0.000 0.276 229 L C -0.256 176.614 176.870 -0.000 0.000 0.997 229 L CA -0.883 53.956 54.840 -0.001 0.000 0.838 229 L CB 1.649 43.708 42.059 -0.000 0.000 1.224 229 L HN 0.281 nan 8.230 nan 0.000 0.416 230 D N 2.777 123.176 120.400 -0.001 0.000 2.494 230 D HA 0.206 4.864 4.640 0.029 0.000 0.217 230 D C -0.350 175.950 176.300 -0.000 0.000 1.153 230 D CA -0.092 53.908 54.000 -0.000 0.000 0.954 230 D CB 0.646 41.446 40.800 -0.001 0.000 1.034 230 D HN 0.419 nan 8.370 nan 0.000 0.518 231 S N 1.410 117.111 115.700 0.001 0.000 2.501 231 S HA 0.688 5.175 4.470 0.029 0.000 0.301 231 S C -0.072 174.530 174.600 0.002 0.000 1.096 231 S CA -0.873 57.327 58.200 0.001 0.000 1.063 231 S CB 1.859 65.058 63.200 -0.000 0.000 1.042 231 S HN 0.195 nan 8.310 nan 0.000 0.494 232 T N 2.174 116.729 114.554 0.002 0.000 2.786 232 T HA 0.609 4.977 4.350 0.029 0.000 0.283 232 T C -0.532 174.170 174.700 0.003 0.000 0.992 232 T CA -0.569 61.533 62.100 0.004 0.000 0.954 232 T CB 1.185 70.055 68.868 0.004 0.000 0.934 232 T HN 0.884 nan 8.240 nan 0.000 0.440 233 V N 2.823 122.739 119.914 0.004 0.000 2.769 233 V HA 0.873 5.011 4.120 0.029 0.000 0.312 233 V C -0.812 175.285 176.094 0.005 0.000 1.061 233 V CA -0.378 61.922 62.300 0.001 0.000 0.931 233 V CB 2.385 34.205 31.823 -0.005 0.000 1.010 233 V HN 0.813 nan 8.190 nan 0.000 0.433 234 T N 4.503 119.057 114.554 0.000 0.000 2.833 234 T HA 0.469 4.837 4.350 0.029 0.000 0.297 234 T C -0.365 174.328 174.700 -0.011 0.000 1.015 234 T CA -0.234 61.871 62.100 0.007 0.000 0.963 234 T CB 1.053 69.927 68.868 0.009 0.000 0.955 234 T HN 0.808 nan 8.240 nan 0.000 0.449 235 S N 3.685 119.373 115.700 -0.019 0.000 2.429 235 S HA 0.585 5.073 4.470 0.029 0.000 0.302 235 S C -0.073 174.494 174.600 -0.055 0.000 1.115 235 S CA -0.672 57.491 58.200 -0.061 0.000 1.095 235 S CB 0.376 63.517 63.200 -0.099 0.000 0.987 235 S HN 0.550 nan 8.310 nan 0.000 0.474 236 I N 2.500 123.031 120.570 -0.065 0.000 2.530 236 I HA 0.480 4.668 4.170 0.029 0.000 0.297 236 I C 0.074 176.148 176.117 -0.071 0.000 1.011 236 I CA -0.882 60.389 61.300 -0.048 0.000 1.107 236 I CB 1.879 39.862 38.000 -0.027 0.000 1.285 236 I HN 0.390 nan 8.210 nan 0.000 0.436 237 R N 5.072 125.538 120.500 -0.057 0.000 2.265 237 R HA 0.632 4.990 4.340 0.029 0.000 0.319 237 R C -1.063 175.213 176.300 -0.039 0.000 1.006 237 R CA -0.420 55.646 56.100 -0.057 0.000 0.880 237 R CB 1.127 31.395 30.300 -0.052 0.000 1.077 237 R HN 0.534 nan 8.270 nan 0.000 0.454 238 V N 1.893 121.788 119.914 -0.032 0.000 2.960 238 V HA 0.684 4.822 4.120 0.029 0.000 0.315 238 V C -2.300 173.780 176.094 -0.023 0.000 1.087 238 V CA -2.380 59.905 62.300 -0.025 0.000 0.982 238 V CB 1.899 33.713 31.823 -0.015 0.000 1.039 238 V HN 0.809 nan 8.190 nan 0.000 0.437 239 P HA 0.215 nan 4.420 nan 0.000 0.231 239 P C -0.111 177.182 177.300 -0.012 0.000 1.756 239 P CA 0.358 63.437 63.100 -0.035 0.000 0.990 239 P CB -0.307 31.359 31.700 -0.057 0.000 1.973 240 T N 0.786 115.340 114.554 -0.001 0.000 2.887 240 T HA 0.333 4.700 4.350 0.029 0.000 0.288 240 T C 1.405 176.112 174.700 0.011 0.000 1.021 240 T CA -0.554 61.553 62.100 0.012 0.000 1.000 240 T CB 2.186 71.070 68.868 0.025 0.000 1.034 240 T HN 0.093 nan 8.240 nan 0.000 0.467 241 R N 0.919 121.424 120.500 0.008 0.000 2.052 241 R HA 0.258 4.616 4.340 0.029 0.000 0.224 241 R C 0.069 176.371 176.300 0.002 0.000 1.149 241 R CA 0.685 56.785 56.100 -0.001 0.000 0.962 241 R CB 0.148 30.449 30.300 0.002 0.000 0.856 241 R HN 0.324 nan 8.270 nan 0.000 0.433 242 V N -0.480 119.434 119.914 0.000 0.000 2.789 242 V HA 0.676 4.813 4.120 0.029 0.000 0.311 242 V C -0.458 175.624 176.094 -0.019 0.000 1.073 242 V CA -0.665 61.621 62.300 -0.023 0.000 0.921 242 V CB 1.740 33.545 31.823 -0.030 0.000 1.009 242 V HN 0.658 nan 8.190 nan 0.000 0.426 243 G N 2.429 111.193 108.800 -0.060 0.000 3.326 243 G HA2 0.086 4.064 3.960 0.029 0.000 0.681 243 G HA3 0.086 4.064 3.960 0.029 0.000 0.681 243 G C -1.295 173.674 174.900 0.114 0.000 1.255 243 G CA -0.957 44.130 45.100 -0.020 0.000 0.976 243 G HN 0.841 nan 8.290 nan 0.000 0.563 244 H N 1.467 120.536 119.070 -0.002 0.000 2.504 244 H HA 0.675 5.249 4.556 0.029 0.000 0.322 244 H C 0.638 175.965 175.328 -0.002 0.000 1.055 244 H CA -0.480 55.565 56.048 -0.004 0.000 1.231 244 H CB 1.592 31.352 29.762 -0.005 0.000 1.417 244 H HN 0.776 nan 8.280 nan 0.000 0.472 245 M N 2.253 121.916 119.600 0.105 0.000 2.423 245 M HA 0.609 5.106 4.480 0.029 0.000 0.335 245 M C -0.301 176.013 176.300 0.024 0.000 1.177 245 M CA -0.498 54.834 55.300 0.052 0.000 1.038 245 M CB 1.463 34.083 32.600 0.033 0.000 1.641 245 M HN 0.709 nan 8.290 nan 0.000 0.455 246 G N 2.649 111.460 108.800 0.019 0.000 2.732 246 G HA2 0.582 4.560 3.960 0.029 0.000 0.295 246 G HA3 0.582 4.560 3.960 0.029 0.000 0.295 246 G C -1.895 173.008 174.900 0.004 0.000 1.456 246 G CA -0.483 44.620 45.100 0.006 0.000 1.050 246 G HN 0.613 nan 8.290 nan 0.000 0.525 247 V N 3.889 123.802 119.914 -0.000 0.000 2.333 247 V HA 0.378 4.516 4.120 0.029 0.000 0.274 247 V C 0.107 176.201 176.094 -0.000 0.000 1.028 247 V CA -0.413 61.887 62.300 0.001 0.000 0.851 247 V CB 0.765 32.589 31.823 0.000 0.000 1.000 247 V HN 0.586 nan 8.190 nan 0.000 0.456 248 I N 4.951 125.521 120.570 0.001 0.000 2.354 248 I HA 0.422 4.609 4.170 0.029 0.000 0.292 248 I C -0.293 175.825 176.117 0.002 0.000 0.989 248 I CA -0.325 60.975 61.300 -0.001 0.000 1.188 248 I CB 1.461 39.458 38.000 -0.005 0.000 1.342 248 I HN 0.564 nan 8.210 nan 0.000 0.457 249 N N 6.952 125.653 118.700 0.003 0.000 2.524 249 N HA 0.447 5.205 4.740 0.029 0.000 0.261 249 N C -0.791 174.723 175.510 0.006 0.000 0.998 249 N CA -0.372 52.683 53.050 0.008 0.000 0.915 249 N CB 1.553 40.045 38.487 0.009 0.000 1.187 249 N HN 0.460 nan 8.380 nan 0.000 0.507 250 I N 2.555 123.129 120.570 0.007 0.000 2.269 250 I HA 0.145 4.333 4.170 0.029 0.000 0.293 250 I C -0.224 175.900 176.117 0.012 0.000 1.106 250 I CA -0.699 60.602 61.300 0.002 0.000 1.248 250 I CB 0.369 38.364 38.000 -0.009 0.000 1.444 250 I HN 0.165 nan 8.210 nan 0.000 0.497 251 V N 5.565 125.486 119.914 0.012 0.000 2.397 251 V HA 0.221 4.359 4.120 0.029 0.000 0.262 251 V C 0.431 176.535 176.094 0.016 0.000 1.047 251 V CA 0.313 62.623 62.300 0.018 0.000 1.003 251 V CB 0.283 32.114 31.823 0.013 0.000 1.037 251 V HN 0.809 nan 8.190 nan 0.000 0.480 252 T N 3.008 117.577 114.554 0.025 0.000 2.830 252 T HA 0.320 4.687 4.350 0.029 0.000 0.322 252 T C 0.163 174.884 174.700 0.035 0.000 1.501 252 T CA -0.584 61.527 62.100 0.019 0.000 1.036 252 T CB 1.532 70.402 68.868 0.003 0.000 1.379 252 T HN 0.553 nan 8.240 nan 0.000 0.493 253 N N 0.958 119.675 118.700 0.027 0.000 2.230 253 N HA 0.148 4.906 4.740 0.029 0.000 0.202 253 N C -0.283 175.244 175.510 0.027 0.000 1.119 253 N CA -0.330 52.743 53.050 0.038 0.000 0.851 253 N CB 0.390 38.894 38.487 0.028 0.000 0.990 253 N HN 0.456 nan 8.380 nan 0.000 0.497 254 E N 1.466 121.670 120.200 0.006 0.000 2.415 254 E HA 0.027 4.395 4.350 0.029 0.000 0.262 254 E C 0.277 176.861 176.600 -0.028 0.000 1.038 254 E CA 0.248 56.641 56.400 -0.012 0.000 0.921 254 E CB 0.762 30.446 29.700 -0.026 0.000 0.950 254 E HN 0.242 nan 8.360 nan 0.000 0.438 255 R N 1.584 122.069 120.500 -0.025 0.000 2.734 255 R HA 0.312 4.670 4.340 0.029 0.000 0.266 255 R C 0.157 176.391 176.300 -0.110 0.000 1.044 255 R CA 0.256 56.335 56.100 -0.035 0.000 1.128 255 R CB 0.307 30.599 30.300 -0.013 0.000 1.010 255 R HN 0.410 nan 8.270 nan 0.000 0.461 256 I N 1.575 122.032 120.570 -0.188 0.000 2.586 256 I HA 0.081 4.269 4.170 0.029 0.000 0.288 256 I C -0.674 175.335 176.117 -0.179 0.000 1.147 256 I CA -0.683 60.453 61.300 -0.274 0.000 1.047 256 I CB 2.028 39.676 38.000 -0.585 0.000 1.244 256 I HN 0.510 nan 8.210 nan 0.000 0.429 257 N N 6.348 124.992 118.700 -0.093 0.000 2.521 257 N HA 0.150 4.907 4.740 0.029 0.000 0.236 257 N C 0.763 176.254 175.510 -0.032 0.000 1.067 257 N CA -0.092 52.936 53.050 -0.036 0.000 0.939 257 N CB 0.918 39.394 38.487 -0.019 0.000 1.201 257 N HN 0.663 nan 8.380 nan 0.000 0.511 258 I N 3.124 123.688 120.570 -0.010 0.000 2.145 258 I HA -0.268 3.920 4.170 0.029 0.000 0.244 258 I C 1.875 177.997 176.117 0.009 0.000 1.075 258 I CA 1.635 62.940 61.300 0.008 0.000 1.332 258 I CB 0.184 38.216 38.000 0.053 0.000 1.033 258 I HN 0.500 nan 8.210 nan 0.000 0.410 259 E N -0.159 120.049 120.200 0.014 0.000 2.106 259 E HA -0.262 4.106 4.350 0.029 0.000 0.192 259 E C 2.107 178.713 176.600 0.010 0.000 0.984 259 E CA 1.175 57.584 56.400 0.014 0.000 0.806 259 E CB -0.303 29.406 29.700 0.016 0.000 0.750 259 E HN 0.561 nan 8.360 nan 0.000 0.458 260 E N 0.975 121.178 120.200 0.005 0.000 2.106 260 E HA -0.088 4.280 4.350 0.029 0.000 0.192 260 E C 2.042 178.644 176.600 0.003 0.000 0.984 260 E CA 0.637 57.040 56.400 0.005 0.000 0.806 260 E CB -0.233 29.467 29.700 -0.000 0.000 0.750 260 E HN 0.217 nan 8.360 nan 0.000 0.458 261 I N 0.387 120.952 120.570 -0.007 0.000 2.179 261 I HA -0.302 3.885 4.170 0.029 0.000 0.242 261 I C 2.242 178.359 176.117 -0.001 0.000 1.088 261 I CA 1.350 62.643 61.300 -0.013 0.000 1.357 261 I CB -0.231 37.753 38.000 -0.027 0.000 1.051 261 I HN 0.099 nan 8.210 nan 0.000 0.409 262 K N 0.638 121.042 120.400 0.006 0.000 2.063 262 K HA -0.247 4.090 4.320 0.029 0.000 0.208 262 K C 2.174 178.788 176.600 0.023 0.000 1.048 262 K CA 1.393 57.688 56.287 0.014 0.000 0.928 262 K CB -0.185 32.324 32.500 0.016 0.000 0.713 262 K HN 0.221 nan 8.250 nan 0.000 0.442 263 K N 0.686 121.100 120.400 0.023 0.000 2.026 263 K HA -0.127 4.210 4.320 0.029 0.000 0.208 263 K C 1.930 178.557 176.600 0.045 0.000 1.048 263 K CA 1.762 58.067 56.287 0.031 0.000 0.929 263 K CB -0.039 32.477 32.500 0.026 0.000 0.713 263 K HN 0.031 nan 8.250 nan 0.000 0.439 264 T N 2.046 116.624 114.554 0.040 0.000 2.746 264 T HA -0.119 4.249 4.350 0.029 0.000 0.267 264 T C 1.812 176.563 174.700 0.085 0.000 1.039 264 T CA 1.405 63.540 62.100 0.059 0.000 1.142 264 T CB -0.117 68.769 68.868 0.030 0.000 0.866 264 T HN 0.171 nan 8.240 nan 0.000 0.444 265 L N 1.098 122.350 121.223 0.048 0.000 2.056 265 L HA -0.063 4.295 4.340 0.029 0.000 0.207 265 L C 2.697 179.632 176.870 0.109 0.000 1.078 265 L CA 1.315 56.187 54.840 0.053 0.000 0.749 265 L CB -0.573 41.492 42.059 0.010 0.000 0.901 265 L HN 0.377 nan 8.230 nan 0.000 0.433 266 K N -0.103 120.345 120.400 0.080 0.000 2.217 266 K HA -0.116 4.221 4.320 0.029 0.000 0.202 266 K C 1.126 177.779 176.600 0.088 0.000 1.051 266 K CA 1.622 57.954 56.287 0.076 0.000 0.952 266 K CB -0.337 32.193 32.500 0.049 0.000 0.736 266 K HN 0.397 nan 8.250 nan 0.000 0.453 267 N N -0.052 118.709 118.700 0.102 0.000 2.280 267 N HA 0.050 4.808 4.740 0.029 0.000 0.192 267 N C -0.849 174.738 175.510 0.129 0.000 1.109 267 N CA -0.517 52.587 53.050 0.090 0.000 0.855 267 N CB 0.153 38.683 38.487 0.071 0.000 0.974 267 N HN 0.047 nan 8.380 nan 0.000 0.482 268 F N 3.049 123.010 119.950 0.019 0.000 2.533 268 F HA 0.143 4.682 4.527 0.019 0.000 0.378 268 F C 0.039 175.855 175.800 0.027 0.000 1.070 268 F CA 0.089 58.104 58.000 0.025 0.000 1.172 268 F CB 0.095 39.110 39.000 0.025 0.000 1.085 268 F HN -0.240 nan 8.300 nan 0.000 0.552 269 K N 4.097 124.148 120.400 -0.581 0.000 2.477 269 K HA 0.575 4.912 4.320 0.029 0.000 0.255 269 K C -0.942 175.281 176.600 -0.628 0.000 0.952 269 K CA -1.000 54.976 56.287 -0.517 0.000 0.826 269 K CB 2.346 34.714 32.500 -0.219 0.000 1.331 269 K HN 0.581 nan 8.250 nan 0.000 0.437 270 S N 0.381 115.818 115.700 -0.440 0.000 2.911 270 S HA 0.331 4.819 4.470 0.029 0.000 0.319 270 S C 0.609 175.087 174.600 -0.202 0.000 1.154 270 S CA -0.747 57.300 58.200 -0.256 0.000 0.857 270 S CB 0.760 63.856 63.200 -0.174 0.000 1.279 270 S HN 0.676 nan 8.310 nan 0.000 0.593 271 L N 2.135 123.194 121.223 -0.273 0.000 2.043 271 L HA 0.057 4.415 4.340 0.029 0.000 0.212 271 L C -1.212 175.457 176.870 -0.335 0.000 1.075 271 L CA 1.831 56.382 54.840 -0.482 0.000 0.752 271 L CB -0.990 40.342 42.059 -1.213 0.000 0.891 271 L HN 0.489 nan 8.230 nan 0.000 0.432 272 P HA -0.175 nan 4.420 nan 0.000 0.216 272 P C 1.187 178.418 177.300 -0.115 0.000 1.150 272 P CA 1.280 64.291 63.100 -0.148 0.000 0.837 272 P CB 0.087 31.736 31.700 -0.085 0.000 0.786 273 Q N -0.904 118.818 119.800 -0.129 0.000 2.137 273 Q HA -0.080 4.278 4.340 0.029 0.000 0.198 273 Q C 2.245 178.186 176.000 -0.099 0.000 0.960 273 Q CA 1.358 57.099 55.803 -0.104 0.000 0.847 273 Q CB -0.693 27.973 28.738 -0.120 0.000 0.915 273 Q HN 0.369 nan 8.270 nan 0.000 0.448 274 Q N -0.091 119.635 119.800 -0.123 0.000 2.119 274 Q HA -0.059 4.299 4.340 0.029 0.000 0.201 274 Q C 1.075 177.018 176.000 -0.096 0.000 0.972 274 Q CA 0.879 56.617 55.803 -0.107 0.000 0.847 274 Q CB 0.175 28.839 28.738 -0.123 0.000 0.903 274 Q HN 0.070 nan 8.270 nan 0.000 0.433 275 K N 0.690 121.021 120.400 -0.114 0.000 2.444 275 K HA 0.066 4.404 4.320 0.029 0.000 0.193 275 K C -0.343 176.223 176.600 -0.057 0.000 1.024 275 K CA 0.063 56.295 56.287 -0.091 0.000 1.077 275 K CB 0.005 32.437 32.500 -0.112 0.000 0.833 275 K HN 0.190 nan 8.250 nan 0.000 0.517 276 N N 1.269 119.936 118.700 -0.055 0.000 2.688 276 N HA -0.187 4.570 4.740 0.029 0.000 0.258 276 N C -0.901 174.602 175.510 -0.011 0.000 1.016 276 N CA 0.351 53.380 53.050 -0.034 0.000 0.747 276 N CB -1.598 36.872 38.487 -0.028 0.000 0.895 276 N HN 0.232 nan 8.380 nan 0.000 0.543 277 L N 0.420 121.639 121.223 -0.007 0.000 2.416 277 L HA 0.145 4.502 4.340 0.029 0.000 0.272 277 L C -0.458 176.429 176.870 0.028 0.000 1.161 277 L CA -1.568 53.296 54.840 0.040 0.000 0.845 277 L CB 0.341 42.424 42.059 0.041 0.000 1.119 277 L HN 0.102 nan 8.230 nan 0.000 0.464 278 P HA -0.197 nan 4.420 nan 0.000 0.218 278 P C 1.004 178.275 177.300 -0.047 0.000 1.152 278 P CA 1.597 64.662 63.100 -0.059 0.000 0.857 278 P CB 0.106 31.669 31.700 -0.227 0.000 0.787 279 T N -1.434 113.124 114.554 0.007 0.000 3.086 279 T HA 0.353 4.721 4.350 0.029 0.000 0.250 279 T C 0.908 175.616 174.700 0.013 0.000 1.074 279 T CA -0.029 62.081 62.100 0.017 0.000 0.988 279 T CB -0.040 68.859 68.868 0.052 0.000 0.988 279 T HN 0.131 nan 8.240 nan 0.000 0.530 280 A N 3.886 126.710 122.820 0.006 0.000 2.320 280 A HA 0.573 4.911 4.320 0.029 0.000 0.287 280 A C -2.192 175.387 177.584 -0.007 0.000 1.181 280 A CA -1.555 50.481 52.037 -0.002 0.000 0.831 280 A CB 0.277 19.266 19.000 -0.017 0.000 1.102 280 A HN 0.114 nan 8.150 nan 0.000 0.513 281 P HA 0.228 nan 4.420 nan 0.000 0.274 281 P C 0.044 177.339 177.300 -0.009 0.000 1.237 281 P CA -0.290 62.810 63.100 -0.000 0.000 0.793 281 P CB 1.072 32.780 31.700 0.013 0.000 0.977 282 K N 0.007 120.401 120.400 -0.008 0.000 2.097 282 K HA -0.094 4.243 4.320 0.029 0.000 0.206 282 K C 1.260 177.853 176.600 -0.012 0.000 1.049 282 K CA 1.479 57.758 56.287 -0.014 0.000 0.933 282 K CB -0.009 32.485 32.500 -0.010 0.000 0.717 282 K HN 0.478 nan 8.250 nan 0.000 0.442 283 Q N -0.093 119.710 119.800 0.005 0.000 2.490 283 Q HA 0.162 4.519 4.340 0.029 0.000 0.255 283 Q C -2.187 173.841 176.000 0.047 0.000 0.997 283 Q CA -1.925 53.892 55.803 0.023 0.000 0.709 283 Q CB 1.325 30.080 28.738 0.029 0.000 1.255 283 Q HN -0.064 nan 8.270 nan 0.000 0.486 284 P HA -0.117 nan 4.420 nan 0.000 0.221 284 P C -0.019 177.358 177.300 0.128 0.000 1.145 284 P CA 1.089 64.252 63.100 0.104 0.000 0.795 284 P CB 0.500 32.288 31.700 0.146 0.000 0.775 285 I N 0.008 120.664 120.570 0.143 0.000 2.447 285 I HA 0.344 4.532 4.170 0.029 0.000 0.287 285 I C 0.080 176.244 176.117 0.079 0.000 1.023 285 I CA -1.041 60.326 61.300 0.112 0.000 1.083 285 I CB 2.403 40.482 38.000 0.132 0.000 1.245 285 I HN -0.297 nan 8.210 nan 0.000 0.434 286 I N 6.423 127.025 120.570 0.054 0.000 2.404 286 I HA 0.413 4.600 4.170 0.029 0.000 0.293 286 I C -0.490 175.647 176.117 0.034 0.000 0.992 286 I CA -0.926 60.399 61.300 0.041 0.000 1.149 286 I CB 2.081 40.100 38.000 0.032 0.000 1.315 286 I HN 0.175 nan 8.210 nan 0.000 0.446 287 V N 6.674 126.606 119.914 0.031 0.000 2.398 287 V HA 0.470 4.607 4.120 0.029 0.000 0.286 287 V C 0.087 176.194 176.094 0.021 0.000 1.026 287 V CA -0.758 61.557 62.300 0.025 0.000 0.868 287 V CB 1.585 33.423 31.823 0.025 0.000 0.982 287 V HN 0.583 nan 8.190 nan 0.000 0.443 288 R N 2.630 123.141 120.500 0.018 0.000 2.393 288 R HA 0.381 4.739 4.340 0.029 0.000 0.310 288 R C 0.007 176.316 176.300 0.015 0.000 0.968 288 R CA -0.515 55.594 56.100 0.016 0.000 0.867 288 R CB 1.732 32.041 30.300 0.015 0.000 1.124 288 R HN 0.667 nan 8.270 nan 0.000 0.450 289 D N 1.115 121.523 120.400 0.014 0.000 2.271 289 D HA -0.076 4.582 4.640 0.029 0.000 0.206 289 D C 0.121 176.428 176.300 0.012 0.000 0.967 289 D CA 0.837 54.845 54.000 0.013 0.000 0.867 289 D CB 0.488 41.296 40.800 0.013 0.000 0.960 289 D HN 0.490 nan 8.370 nan 0.000 0.509 290 E N 1.790 121.997 120.200 0.011 0.000 2.366 290 E HA -0.035 4.333 4.350 0.029 0.000 0.266 290 E C 0.547 177.153 176.600 0.010 0.000 1.015 290 E CA 0.026 56.432 56.400 0.010 0.000 0.906 290 E CB 1.419 31.125 29.700 0.010 0.000 0.979 290 E HN -0.109 nan 8.360 nan 0.000 0.443 291 E N 1.692 121.897 120.200 0.009 0.000 2.331 291 E HA -0.176 4.192 4.350 0.029 0.000 0.199 291 E C 0.515 177.120 176.600 0.008 0.000 1.008 291 E CA 1.327 57.732 56.400 0.009 0.000 0.843 291 E CB 0.020 29.725 29.700 0.008 0.000 0.761 291 E HN 0.590 nan 8.360 nan 0.000 0.507 292 D N -0.487 119.918 120.400 0.008 0.000 2.491 292 D HA 0.040 4.698 4.640 0.029 0.000 0.228 292 D C -0.103 176.202 176.300 0.009 0.000 1.183 292 D CA -0.203 53.802 54.000 0.008 0.000 0.827 292 D CB 0.095 40.899 40.800 0.007 0.000 0.989 292 D HN -0.134 nan 8.370 nan 0.000 0.494 293 R N 0.911 121.417 120.500 0.010 0.000 2.854 293 R HA 0.522 4.880 4.340 0.029 0.000 0.271 293 R C -2.747 173.560 176.300 0.012 0.000 0.994 293 R CA -1.735 54.372 56.100 0.011 0.000 0.945 293 R CB 1.671 31.978 30.300 0.012 0.000 1.194 293 R HN 0.072 nan 8.270 nan 0.000 0.476 294 P HA 0.238 nan 4.420 nan 0.000 0.278 294 P C -1.122 176.186 177.300 0.014 0.000 1.258 294 P CA -0.465 62.644 63.100 0.015 0.000 0.811 294 P CB 1.190 32.900 31.700 0.017 0.000 1.063 295 Q N 0.935 120.743 119.800 0.014 0.000 2.305 295 Q HA 0.263 4.621 4.340 0.029 0.000 0.271 295 Q C -2.032 173.976 176.000 0.014 0.000 1.046 295 Q CA -1.831 53.980 55.803 0.014 0.000 0.798 295 Q CB 2.242 30.987 28.738 0.012 0.000 1.286 295 Q HN 0.224 nan 8.270 nan 0.000 0.435 296 P HA -0.251 nan 4.420 nan 0.000 0.216 296 P C 1.191 178.498 177.300 0.012 0.000 1.167 296 P CA 1.664 64.774 63.100 0.016 0.000 0.914 296 P CB -0.053 31.658 31.700 0.019 0.000 0.793 297 I N -4.535 116.042 120.570 0.011 0.000 2.850 297 I HA -0.124 4.064 4.170 0.029 0.000 0.266 297 I C 1.758 177.881 176.117 0.009 0.000 1.257 297 I CA 1.651 62.957 61.300 0.010 0.000 1.465 297 I CB -0.616 37.390 38.000 0.011 0.000 1.091 297 I HN -0.060 nan 8.210 nan 0.000 0.467 298 I N 0.797 121.373 120.570 0.010 0.000 3.300 298 I HA 0.019 4.207 4.170 0.029 0.000 0.279 298 I C 1.423 177.546 176.117 0.010 0.000 1.172 298 I CA 0.531 61.836 61.300 0.010 0.000 1.431 298 I CB -0.070 37.935 38.000 0.010 0.000 1.240 298 I HN 0.111 nan 8.210 nan 0.000 0.453 299 D N 0.143 120.550 120.400 0.011 0.000 2.417 299 D HA 0.034 4.692 4.640 0.029 0.000 0.207 299 D C 2.057 178.363 176.300 0.010 0.000 1.075 299 D CA 0.477 54.484 54.000 0.011 0.000 0.851 299 D CB 0.815 41.623 40.800 0.014 0.000 0.976 299 D HN 0.049 nan 8.370 nan 0.000 0.505 300 V N 2.007 121.925 119.914 0.007 0.000 2.380 300 V HA -0.229 3.909 4.120 0.029 0.000 0.251 300 V C 1.397 177.490 176.094 -0.001 0.000 1.063 300 V CA 1.703 64.004 62.300 0.002 0.000 1.055 300 V CB -0.272 31.550 31.823 -0.002 0.000 0.657 300 V HN 0.156 nan 8.190 nan 0.000 0.455 301 N N 0.570 119.270 118.700 0.001 0.000 2.398 301 N HA 0.150 4.908 4.740 0.029 0.000 0.188 301 N C 0.686 176.198 175.510 0.004 0.000 1.122 301 N CA 0.707 53.757 53.050 0.001 0.000 0.866 301 N CB -0.182 38.306 38.487 0.002 0.000 0.970 301 N HN 0.532 nan 8.380 nan 0.000 0.462 302 A N 1.681 124.505 122.820 0.007 0.000 2.583 302 A HA -0.110 4.227 4.320 0.029 0.000 0.249 302 A C 0.499 178.089 177.584 0.010 0.000 1.035 302 A CA 0.273 52.316 52.037 0.010 0.000 0.777 302 A CB -0.530 18.479 19.000 0.014 0.000 0.942 302 A HN 0.455 nan 8.150 nan 0.000 0.516 303 E N 2.122 122.327 120.200 0.009 0.000 2.228 303 E HA -0.241 4.127 4.350 0.029 0.000 0.213 303 E C 0.585 177.188 176.600 0.005 0.000 1.282 303 E CA 0.519 56.924 56.400 0.007 0.000 0.707 303 E CB -1.897 27.809 29.700 0.010 0.000 1.150 303 E HN 1.166 nan 8.360 nan 0.000 0.362 304 S N -2.491 113.211 115.700 0.003 0.000 3.261 304 S HA -0.256 4.232 4.470 0.029 0.000 0.287 304 S C 1.136 175.737 174.600 0.001 0.000 1.281 304 S CA 1.511 59.712 58.200 0.002 0.000 1.053 304 S CB -1.434 61.767 63.200 0.001 0.000 1.251 304 S HN 1.540 nan 8.310 nan 0.000 0.659 305 G N -0.443 108.358 108.800 0.002 0.000 2.141 305 G HA2 -0.279 3.699 3.960 0.029 0.000 0.231 305 G HA3 -0.279 3.699 3.960 0.029 0.000 0.231 305 G C 0.369 175.271 174.900 0.003 0.000 0.984 305 G CA 0.491 45.590 45.100 -0.002 0.000 0.660 305 G HN 0.438 nan 8.290 nan 0.000 0.525 306 M N 0.064 119.671 119.600 0.010 0.000 2.414 306 M HA 0.487 4.985 4.480 0.029 0.000 0.251 306 M C 1.305 177.622 176.300 0.028 0.000 1.116 306 M CA 0.728 56.039 55.300 0.018 0.000 1.056 306 M CB 0.112 32.722 32.600 0.017 0.000 1.388 306 M HN 0.712 nan 8.290 nan 0.000 0.487 307 A N 1.205 124.041 122.820 0.026 0.000 2.312 307 A HA 0.648 4.986 4.320 0.029 0.000 0.326 307 A C -0.050 177.555 177.584 0.034 0.000 1.172 307 A CA -0.654 51.405 52.037 0.037 0.000 0.821 307 A CB 0.919 19.939 19.000 0.033 0.000 1.166 307 A HN 0.153 nan 8.150 nan 0.000 0.493 308 V N -0.013 119.927 119.914 0.044 0.000 2.612 308 V HA 0.828 4.966 4.120 0.029 0.000 0.301 308 V C -0.068 176.046 176.094 0.034 0.000 1.046 308 V CA -0.330 61.992 62.300 0.036 0.000 0.946 308 V CB 1.327 33.173 31.823 0.038 0.000 1.003 308 V HN 0.752 nan 8.190 nan 0.000 0.459 309 T N 3.586 118.157 114.554 0.027 0.000 2.779 309 T HA 0.654 5.022 4.350 0.029 0.000 0.280 309 T C -0.350 174.362 174.700 0.021 0.000 0.987 309 T CA -0.334 61.781 62.100 0.025 0.000 0.966 309 T CB 1.405 70.286 68.868 0.021 0.000 0.933 309 T HN 0.703 nan 8.240 nan 0.000 0.442 310 V N 2.424 122.351 119.914 0.020 0.000 2.581 310 V HA 0.941 5.079 4.120 0.029 0.000 0.303 310 V C 0.588 176.691 176.094 0.015 0.000 1.041 310 V CA -0.389 61.920 62.300 0.015 0.000 0.907 310 V CB 1.830 33.660 31.823 0.010 0.000 0.994 310 V HN 1.089 nan 8.190 nan 0.000 0.442 311 G N 2.123 110.931 108.800 0.013 0.000 2.687 311 G HA2 0.575 4.552 3.960 0.029 0.000 0.291 311 G HA3 0.575 4.552 3.960 0.029 0.000 0.291 311 G C -0.487 174.421 174.900 0.013 0.000 1.420 311 G CA -0.868 44.239 45.100 0.013 0.000 0.796 311 G HN 0.488 nan 8.290 nan 0.000 0.485 312 R N -1.138 119.370 120.500 0.013 0.000 3.516 312 R HA -0.168 4.189 4.340 0.029 0.000 0.271 312 R C 0.137 176.447 176.300 0.016 0.000 1.098 312 R CA 0.547 56.655 56.100 0.014 0.000 0.732 312 R CB -2.181 28.126 30.300 0.012 0.000 1.152 312 R HN 0.541 nan 8.270 nan 0.000 0.455 313 I N 1.391 121.971 120.570 0.017 0.000 2.581 313 I HA 0.047 4.235 4.170 0.029 0.000 0.285 313 I C 1.107 177.243 176.117 0.031 0.000 1.129 313 I CA 0.694 62.006 61.300 0.020 0.000 1.397 313 I CB 0.233 38.243 38.000 0.015 0.000 1.399 313 I HN 0.111 nan 8.210 nan 0.000 0.537 314 R N 4.901 125.426 120.500 0.042 0.000 2.698 314 R HA 0.395 4.753 4.340 0.029 0.000 0.275 314 R C -1.441 174.927 176.300 0.115 0.000 1.001 314 R CA -0.883 55.254 56.100 0.062 0.000 0.896 314 R CB 1.693 32.015 30.300 0.037 0.000 1.218 314 R HN 0.556 nan 8.270 nan 0.000 0.462 315 H N 2.493 121.562 119.070 -0.001 0.000 2.638 315 H HA 0.394 4.968 4.556 0.030 0.000 0.317 315 H C -1.027 174.300 175.328 -0.001 0.000 1.006 315 H CA -0.261 55.786 56.048 -0.001 0.000 1.222 315 H CB 0.866 30.627 29.762 -0.001 0.000 1.419 315 H HN 0.616 nan 8.280 nan 0.000 0.489 316 E N 2.404 122.526 120.200 -0.129 0.000 2.568 316 E HA 0.157 4.525 4.350 0.029 0.000 0.242 316 E C -0.485 175.959 176.600 -0.259 0.000 0.945 316 E CA -1.461 54.811 56.400 -0.213 0.000 0.918 316 E CB 1.165 30.821 29.700 -0.074 0.000 1.386 316 E HN 0.521 nan 8.360 nan 0.000 0.426 317 N N 1.421 120.032 118.700 -0.148 0.000 2.440 317 N HA -0.074 4.683 4.740 0.029 0.000 0.265 317 N C -0.153 175.353 175.510 -0.007 0.000 1.239 317 N CA 0.462 53.461 53.050 -0.084 0.000 0.909 317 N CB -0.017 38.438 38.487 -0.053 0.000 1.066 317 N HN 0.547 nan 8.380 nan 0.000 0.474 318 N N 1.689 120.419 118.700 0.050 0.000 2.714 318 N HA -0.205 4.553 4.740 0.029 0.000 0.250 318 N C -1.729 173.829 175.510 0.080 0.000 1.117 318 N CA 1.171 54.264 53.050 0.072 0.000 0.719 318 N CB -1.009 37.498 38.487 0.034 0.000 1.081 318 N HN 0.281 nan 8.380 nan 0.000 0.557 319 V N -0.172 119.821 119.914 0.131 0.000 2.950 319 V HA 0.456 4.593 4.120 0.029 0.000 0.295 319 V C -1.501 174.697 176.094 0.173 0.000 1.297 319 V CA -0.932 61.434 62.300 0.109 0.000 0.962 319 V CB 1.823 33.680 31.823 0.056 0.000 1.081 319 V HN 0.156 nan 8.190 nan 0.000 0.432 320 L N 6.944 128.225 121.223 0.097 0.000 2.298 320 L HA 0.687 5.045 4.340 0.029 0.000 0.284 320 L C -0.273 176.623 176.870 0.043 0.000 1.013 320 L CA -0.504 54.379 54.840 0.073 0.000 0.824 320 L CB 1.149 43.204 42.059 -0.007 0.000 1.221 320 L HN 0.875 nan 8.230 nan 0.000 0.418 321 R N 5.255 125.783 120.500 0.047 0.000 2.732 321 R HA 0.806 5.164 4.340 0.029 0.000 0.278 321 R C -1.682 174.629 176.300 0.019 0.000 0.976 321 R CA -0.544 55.572 56.100 0.026 0.000 0.963 321 R CB 1.832 32.147 30.300 0.025 0.000 1.150 321 R HN 0.619 nan 8.270 nan 0.000 0.478 322 L N -0.542 120.687 121.223 0.011 0.000 2.653 322 L HA 0.505 4.862 4.340 0.029 0.000 0.257 322 L C -1.774 175.099 176.870 0.006 0.000 0.969 322 L CA -0.918 53.927 54.840 0.008 0.000 0.869 322 L CB 1.508 43.568 42.059 0.002 0.000 1.439 322 L HN 0.217 nan 8.230 nan 0.000 0.414 323 V N 1.910 121.828 119.914 0.008 0.000 2.448 323 V HA 0.827 4.965 4.120 0.029 0.000 0.295 323 V C -0.451 175.650 176.094 0.011 0.000 1.025 323 V CA -0.545 61.761 62.300 0.009 0.000 0.859 323 V CB 1.721 33.550 31.823 0.010 0.000 0.988 323 V HN 0.769 nan 8.190 nan 0.000 0.431 324 V N 6.552 126.474 119.914 0.013 0.000 2.769 324 V HA 0.709 4.846 4.120 0.029 0.000 0.312 324 V C -1.263 174.847 176.094 0.026 0.000 1.061 324 V CA -0.550 61.760 62.300 0.017 0.000 0.931 324 V CB 1.972 33.803 31.823 0.013 0.000 1.010 324 V HN 0.736 nan 8.190 nan 0.000 0.433 325 L N 5.119 126.360 121.223 0.029 0.000 2.422 325 L HA 0.981 5.338 4.340 0.029 0.000 0.264 325 L C -0.398 176.491 176.870 0.032 0.000 0.984 325 L CA 0.134 54.995 54.840 0.035 0.000 0.819 325 L CB 1.791 43.867 42.059 0.029 0.000 1.330 325 L HN 0.896 nan 8.230 nan 0.000 0.410 326 G N 1.865 110.684 108.800 0.033 0.000 2.704 326 G HA2 0.240 4.217 3.960 0.029 0.000 0.293 326 G HA3 0.240 4.217 3.960 0.029 0.000 0.293 326 G C -1.815 173.073 174.900 -0.021 0.000 1.421 326 G CA -0.470 44.639 45.100 0.014 0.000 0.870 326 G HN 0.527 nan 8.290 nan 0.000 0.492 327 D N 0.920 121.300 120.400 -0.034 0.000 2.338 327 D HA 0.012 4.670 4.640 0.029 0.000 0.255 327 D C 1.463 177.694 176.300 -0.116 0.000 1.237 327 D CA -0.446 53.513 54.000 -0.070 0.000 0.883 327 D CB 0.735 41.510 40.800 -0.042 0.000 1.087 327 D HN 0.424 nan 8.370 nan 0.000 0.485 328 N N 4.473 123.026 118.700 -0.246 0.000 2.381 328 N HA -0.159 4.599 4.740 0.029 0.000 0.182 328 N C 1.666 177.072 175.510 -0.174 0.000 1.025 328 N CA 0.551 53.401 53.050 -0.334 0.000 0.888 328 N CB -0.070 37.868 38.487 -0.914 0.000 0.965 328 N HN 0.478 nan 8.380 nan 0.000 0.438 329 L N -0.008 121.137 121.223 -0.129 0.000 2.209 329 L HA 0.053 4.410 4.340 0.029 0.000 0.207 329 L C 2.037 178.881 176.870 -0.043 0.000 1.094 329 L CA 0.343 55.140 54.840 -0.072 0.000 0.790 329 L CB 0.013 42.035 42.059 -0.062 0.000 0.932 329 L HN -0.018 nan 8.230 nan 0.000 0.447 330 V N -0.718 119.171 119.914 -0.041 0.000 2.607 330 V HA -0.023 4.115 4.120 0.029 0.000 0.228 330 V C 2.327 178.416 176.094 -0.009 0.000 1.106 330 V CA 0.682 62.970 62.300 -0.019 0.000 1.141 330 V CB -0.353 31.461 31.823 -0.015 0.000 0.808 330 V HN 0.218 nan 8.190 nan 0.000 0.501 331 R N 1.482 121.977 120.500 -0.008 0.000 2.105 331 R HA -0.113 4.245 4.340 0.029 0.000 0.239 331 R C 1.913 178.218 176.300 0.008 0.000 1.135 331 R CA 1.912 58.017 56.100 0.007 0.000 0.967 331 R CB -1.048 29.259 30.300 0.011 0.000 0.861 331 R HN 0.539 nan 8.270 nan 0.000 0.442 332 G N -2.451 106.342 108.800 -0.012 0.000 2.920 332 G HA2 0.308 4.285 3.960 0.029 0.000 0.208 332 G HA3 0.308 4.285 3.960 0.029 0.000 0.208 332 G C 0.541 175.443 174.900 0.002 0.000 1.159 332 G CA 0.507 45.604 45.100 -0.005 0.000 0.784 332 G HN 0.512 nan 8.290 nan 0.000 0.535 333 A N -0.483 122.337 122.820 -0.001 0.000 1.563 333 A HA 0.682 5.020 4.320 0.029 0.000 0.136 333 A C 2.147 179.735 177.584 0.007 0.000 1.513 333 A CA 1.165 53.205 52.037 0.006 0.000 2.423 333 A CB -1.094 17.907 19.000 0.001 0.000 2.489 333 A HN 0.768 nan 8.150 nan 0.000 1.317 334 A N 0.031 122.852 122.820 0.001 0.000 1.869 334 A HA 0.052 4.390 4.320 0.029 0.000 0.218 334 A C 2.392 179.980 177.584 0.007 0.000 1.203 334 A CA 3.034 55.074 52.037 0.003 0.000 0.638 334 A CB -1.648 17.352 19.000 0.000 0.000 0.831 334 A HN 1.552 nan 8.150 nan 0.000 0.450 335 G N 0.256 109.061 108.800 0.008 0.000 2.422 335 G HA2 -0.170 3.808 3.960 0.029 0.000 0.218 335 G HA3 -0.170 3.808 3.960 0.029 0.000 0.218 335 G C 1.500 176.412 174.900 0.021 0.000 1.146 335 G CA 1.276 46.385 45.100 0.015 0.000 0.769 335 G HN 0.865 nan 8.290 nan 0.000 0.547 336 I N -1.769 118.814 120.570 0.022 0.000 2.546 336 I HA 0.026 4.214 4.170 0.029 0.000 0.255 336 I C 2.431 178.565 176.117 0.028 0.000 1.163 336 I CA 1.411 62.729 61.300 0.030 0.000 1.457 336 I CB -0.715 37.306 38.000 0.036 0.000 1.092 336 I HN -0.103 nan 8.210 nan 0.000 0.434 337 T N 2.038 116.603 114.554 0.019 0.000 2.737 337 T HA 0.040 4.408 4.350 0.029 0.000 0.265 337 T C 1.993 176.695 174.700 0.003 0.000 1.038 337 T CA 1.679 63.786 62.100 0.013 0.000 1.144 337 T CB -0.263 68.609 68.868 0.007 0.000 0.866 337 T HN 0.310 nan 8.240 nan 0.000 0.434 338 I N 0.732 121.299 120.570 -0.004 0.000 2.315 338 I HA -0.087 4.101 4.170 0.029 0.000 0.248 338 I C 2.353 178.471 176.117 0.003 0.000 1.117 338 I CA 0.942 62.226 61.300 -0.026 0.000 1.404 338 I CB -0.268 37.719 38.000 -0.021 0.000 1.071 338 I HN 0.196 nan 8.210 nan 0.000 0.419 339 L N 0.282 121.521 121.223 0.027 0.000 2.141 339 L HA -0.188 4.170 4.340 0.029 0.000 0.209 339 L C 2.487 179.384 176.870 0.046 0.000 1.094 339 L CA 1.568 56.434 54.840 0.043 0.000 0.763 339 L CB -0.407 41.676 42.059 0.040 0.000 0.908 339 L HN 0.288 nan 8.230 nan 0.000 0.437 340 T N -0.681 113.896 114.554 0.039 0.000 2.777 340 T HA -0.147 4.220 4.350 0.029 0.000 0.266 340 T C 1.950 176.675 174.700 0.042 0.000 1.040 340 T CA 1.354 63.480 62.100 0.042 0.000 1.141 340 T CB -0.158 68.731 68.868 0.034 0.000 0.868 340 T HN 0.153 nan 8.240 nan 0.000 0.444 341 V N 1.790 121.722 119.914 0.031 0.000 2.343 341 V HA -0.175 3.963 4.120 0.029 0.000 0.247 341 V C 2.462 178.609 176.094 0.088 0.000 1.051 341 V CA 1.623 63.946 62.300 0.039 0.000 1.036 341 V CB -0.664 31.157 31.823 -0.004 0.000 0.654 341 V HN 0.574 nan 8.190 nan 0.000 0.451 342 E N 0.146 120.406 120.200 0.100 0.000 2.058 342 E HA -0.196 4.171 4.350 0.029 0.000 0.194 342 E C 2.276 178.959 176.600 0.137 0.000 0.997 342 E CA 1.610 58.125 56.400 0.192 0.000 0.801 342 E CB -0.368 29.447 29.700 0.191 0.000 0.746 342 E HN 0.466 nan 8.360 nan 0.000 0.450 343 V N 1.468 121.433 119.914 0.084 0.000 2.287 343 V HA -0.299 3.838 4.120 0.029 0.000 0.248 343 V C 2.356 178.513 176.094 0.106 0.000 1.053 343 V CA 1.868 64.202 62.300 0.056 0.000 1.027 343 V CB -0.447 31.406 31.823 0.050 0.000 0.646 343 V HN 0.297 nan 8.190 nan 0.000 0.447 344 M N -0.385 119.287 119.600 0.119 0.000 2.108 344 M HA -0.227 4.270 4.480 0.029 0.000 0.261 344 M C 2.304 178.729 176.300 0.207 0.000 1.066 344 M CA 2.058 57.467 55.300 0.183 0.000 1.107 344 M CB -0.440 32.226 32.600 0.110 0.000 1.356 344 M HN 0.196 nan 8.290 nan 0.000 0.406 345 K N 0.839 121.321 120.400 0.138 0.000 2.025 345 K HA -0.203 4.134 4.320 0.029 0.000 0.207 345 K C 1.712 178.339 176.600 0.045 0.000 1.049 345 K CA 1.766 58.105 56.287 0.088 0.000 0.933 345 K CB -0.278 32.273 32.500 0.085 0.000 0.714 345 K HN 0.134 nan 8.250 nan 0.000 0.438 346 E N 0.364 120.591 120.200 0.044 0.000 2.160 346 E HA -0.120 4.248 4.350 0.029 0.000 0.195 346 E C 1.480 178.088 176.600 0.013 0.000 0.991 346 E CA 1.470 57.869 56.400 -0.002 0.000 0.810 346 E CB -0.164 29.521 29.700 -0.025 0.000 0.742 346 E HN 0.460 nan 8.360 nan 0.000 0.466 347 L N -1.573 119.710 121.223 0.099 0.000 2.592 347 L HA 0.287 4.645 4.340 0.029 0.000 0.227 347 L C 1.476 178.334 176.870 -0.021 0.000 1.127 347 L CA 0.378 55.293 54.840 0.125 0.000 0.884 347 L CB 0.030 42.329 42.059 0.400 0.000 1.065 347 L HN 0.439 nan 8.230 nan 0.000 0.457 348 G N -0.843 107.956 108.800 -0.002 0.000 2.175 348 G HA2 -0.347 3.631 3.960 0.029 0.000 0.244 348 G HA3 -0.347 3.631 3.960 0.029 0.000 0.244 348 G C 0.473 175.302 174.900 -0.118 0.000 0.982 348 G CA 0.241 45.285 45.100 -0.094 0.000 0.641 348 G HN 0.336 nan 8.290 nan 0.000 0.527 349 Y N 0.567 120.880 120.300 0.022 0.000 2.457 349 Y HA 0.327 4.900 4.550 0.038 0.000 0.292 349 Y C 2.098 178.010 175.900 0.021 0.000 1.125 349 Y CA 0.359 58.473 58.100 0.023 0.000 1.254 349 Y CB 0.088 38.571 38.460 0.039 0.000 1.012 349 Y HN 0.309 nan 8.280 nan 0.000 0.555 350 I N 0.000 120.674 120.570 0.173 0.000 2.984 350 I HA 0.000 4.188 4.170 0.029 0.000 0.288 350 I CA 0.000 61.364 61.300 0.106 0.000 1.566 350 I CB 0.000 38.035 38.000 0.058 0.000 1.214 350 I HN 0.000 nan 8.210 nan 0.000 0.494