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 2o06_1_A DATA FIRST_RESID 6 DATA SEQUENCE DGPAASGPAA IREGWFRETC SLWPGQALSL QVEQLLHHRR SRYQDILVFR DATA SEQUENCE SKTYGNVLVL DGVIQCTERD EFSYQEMIAN LPLCSHPNPR KVLIIGGGDG DATA SEQUENCE GVLREVVKHP SVESVVQCEI DEDVIQVSKK FLPGMAIGYS SSKLTLHVGD DATA SEQUENCE GFEFMKQNQD AFDVIITDSS DPMGPAESLF KESYYQLMKT ALKEDGVLCC DATA SEQUENCE QGECQWLHLD LIKEMRQFCQ SLFPVVAYAY CTIPTYPSGQ IGFMLCSKNP DATA SEQUENCE STNFQEPVQP LTQQQVAQMQ LKYYNSDVHR AAFVLPEFAR KALNDVS 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.288 176.300 -0.020 0.000 2.045 6 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 6 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 7 G N 0.977 109.761 108.800 -0.025 0.000 2.667 7 G HA2 0.518 4.502 3.960 0.040 0.000 0.250 7 G HA3 0.518 4.502 3.960 0.040 0.000 0.250 7 G C -1.927 172.950 174.900 -0.039 0.000 1.212 7 G CA -0.048 45.033 45.100 -0.031 0.000 0.874 7 G HN 0.391 nan 8.290 nan 0.000 0.561 8 P HA 0.429 nan 4.420 nan 0.000 0.271 8 P C 0.002 177.262 177.300 -0.067 0.000 1.218 8 P CA -0.290 62.780 63.100 -0.050 0.000 0.780 8 P CB 0.839 32.514 31.700 -0.042 0.000 0.901 9 A N 1.661 124.430 122.820 -0.086 0.000 2.445 9 A HA 0.535 4.879 4.320 0.040 0.000 0.242 9 A C 0.102 177.617 177.584 -0.115 0.000 1.075 9 A CA 0.182 52.148 52.037 -0.118 0.000 0.777 9 A CB -0.294 18.616 19.000 -0.149 0.000 1.013 9 A HN 0.643 nan 8.150 nan 0.000 0.493 10 A N 1.557 124.292 122.820 -0.142 0.000 2.393 10 A HA 0.725 5.069 4.320 0.040 0.000 0.306 10 A C 0.008 177.485 177.584 -0.177 0.000 1.050 10 A CA 0.058 52.019 52.037 -0.126 0.000 0.724 10 A CB 1.185 20.126 19.000 -0.098 0.000 1.248 10 A HN 1.886 nan 8.150 nan 0.000 0.424 11 S N 1.164 116.782 115.700 -0.136 0.000 2.537 11 S HA 0.759 5.253 4.470 0.040 0.000 0.301 11 S C 0.413 174.971 174.600 -0.069 0.000 1.092 11 S CA -0.125 57.990 58.200 -0.141 0.000 1.048 11 S CB 1.459 64.603 63.200 -0.092 0.000 1.053 11 S HN 1.724 nan 8.310 nan 0.000 0.501 12 G N 1.979 110.739 108.800 -0.066 0.000 2.340 12 G HA2 0.446 4.430 3.960 0.040 0.000 0.245 12 G HA3 0.446 4.430 3.960 0.040 0.000 0.245 12 G C -2.729 172.191 174.900 0.034 0.000 1.294 12 G CA -1.008 44.076 45.100 -0.027 0.000 0.896 12 G HN 0.568 nan 8.290 nan 0.000 0.522 13 P HA 0.241 nan 4.420 nan 0.000 0.267 13 P C 0.293 177.688 177.300 0.159 0.000 1.205 13 P CA -0.027 63.131 63.100 0.096 0.000 0.765 13 P CB 0.736 32.477 31.700 0.068 0.000 0.828 14 A N 3.207 126.171 122.820 0.240 0.000 2.561 14 A HA 0.396 4.740 4.320 0.040 0.000 0.251 14 A C 0.446 178.221 177.584 0.318 0.000 1.062 14 A CA 0.808 53.050 52.037 0.341 0.000 0.761 14 A CB -0.820 18.302 19.000 0.204 0.000 0.986 14 A HN 0.614 nan 8.150 nan 0.000 0.510 15 A N 3.000 126.001 122.820 0.302 0.000 2.520 15 A HA 0.672 5.016 4.320 0.040 0.000 0.298 15 A C -0.675 177.020 177.584 0.184 0.000 1.051 15 A CA -0.505 51.654 52.037 0.203 0.000 0.690 15 A CB 0.968 20.038 19.000 0.117 0.000 1.281 15 A HN 0.762 nan 8.150 nan 0.000 0.402 16 I N 1.945 122.578 120.570 0.105 0.000 2.321 16 I HA 0.451 4.645 4.170 0.040 0.000 0.291 16 I C 0.034 176.177 176.117 0.043 0.000 0.998 16 I CA -0.262 61.065 61.300 0.044 0.000 1.227 16 I CB 1.379 39.346 38.000 -0.054 0.000 1.368 16 I HN 0.601 nan 8.210 nan 0.000 0.466 17 R N 5.379 125.914 120.500 0.058 0.000 2.502 17 R HA 0.366 4.730 4.340 0.040 0.000 0.300 17 R C -0.535 175.825 176.300 0.100 0.000 0.984 17 R CA -0.829 55.305 56.100 0.056 0.000 0.882 17 R CB 1.603 31.922 30.300 0.031 0.000 1.180 17 R HN 0.596 nan 8.270 nan 0.000 0.444 18 E N 1.185 121.436 120.200 0.084 0.000 2.440 18 E HA -0.275 4.099 4.350 0.040 0.000 0.246 18 E C 0.580 177.297 176.600 0.194 0.000 1.165 18 E CA 0.768 57.240 56.400 0.119 0.000 0.726 18 E CB -1.074 28.694 29.700 0.113 0.000 1.271 18 E HN 1.182 nan 8.360 nan 0.000 0.397 19 G N -1.762 107.095 108.800 0.095 0.000 2.159 19 G HA2 -0.296 3.688 3.960 0.040 0.000 0.256 19 G HA3 -0.296 3.688 3.960 0.040 0.000 0.256 19 G C -0.364 174.453 174.900 -0.138 0.000 0.977 19 G CA 0.323 45.409 45.100 -0.023 0.000 0.652 19 G HN 0.251 nan 8.290 nan 0.000 0.531 20 W N -0.635 120.624 121.300 -0.068 0.000 2.819 20 W HA 0.707 5.391 4.660 0.040 0.000 0.337 20 W C -0.218 176.248 176.519 -0.088 0.000 1.077 20 W CA -1.556 55.746 57.345 -0.072 0.000 1.226 20 W CB 1.021 30.450 29.460 -0.051 0.000 1.419 20 W HN 0.161 nan 8.180 nan 0.000 0.502 21 F N 4.378 124.299 119.950 -0.047 0.000 2.410 21 F HA 0.587 5.139 4.527 0.041 0.000 0.349 21 F C -0.057 175.792 175.800 0.083 0.000 1.117 21 F CA -1.135 56.807 58.000 -0.096 0.000 1.104 21 F CB 0.656 39.435 39.000 -0.368 0.000 1.122 21 F HN 0.305 nan 8.300 nan 0.000 0.483 22 R N 5.753 125.792 120.500 -0.769 0.000 2.343 22 R HA 0.239 4.603 4.340 0.040 0.000 0.320 22 R C -0.898 174.862 176.300 -0.900 0.000 0.956 22 R CA -0.587 55.144 56.100 -0.615 0.000 0.836 22 R CB 1.034 31.165 30.300 -0.281 0.000 1.151 22 R HN 0.846 nan 8.270 nan 0.000 0.450 23 E N 3.689 123.535 120.200 -0.591 0.000 2.130 23 E HA 0.140 4.514 4.350 0.040 0.000 0.284 23 E C -1.162 175.472 176.600 0.058 0.000 1.018 23 E CA -0.333 55.947 56.400 -0.202 0.000 0.817 23 E CB 0.976 30.766 29.700 0.151 0.000 1.078 23 E HN 0.690 nan 8.360 nan 0.000 0.396 24 T N 0.932 115.497 114.554 0.019 0.000 2.893 24 T HA 0.606 4.980 4.350 0.040 0.000 0.291 24 T C -0.719 173.840 174.700 -0.234 0.000 1.028 24 T CA -0.842 61.230 62.100 -0.046 0.000 0.995 24 T CB 1.551 70.362 68.868 -0.094 0.000 1.051 24 T HN 0.492 nan 8.240 nan 0.000 0.470 25 C N 2.063 120.999 119.300 -0.605 0.000 3.181 25 C HA 0.587 5.071 4.460 0.040 0.000 0.362 25 C C 1.613 176.135 174.990 -0.779 0.000 1.125 25 C CA 0.129 58.632 59.018 -0.859 0.000 1.265 25 C CB 1.004 27.767 27.740 -1.627 0.000 1.632 25 C HN 1.226 nan 8.230 nan 0.000 0.525 26 S N 2.996 118.413 115.700 -0.471 0.000 2.469 26 S HA -0.077 4.417 4.470 0.040 0.000 0.238 26 S C 1.292 175.733 174.600 -0.266 0.000 0.998 26 S CA 1.071 59.091 58.200 -0.300 0.000 0.957 26 S CB -0.388 62.695 63.200 -0.195 0.000 0.764 26 S HN 0.804 nan 8.310 nan 0.000 0.514 27 L N -0.269 120.718 121.223 -0.394 0.000 2.465 27 L HA 0.144 4.508 4.340 0.040 0.000 0.224 27 L C 0.549 177.584 176.870 0.276 0.000 1.145 27 L CA 0.300 55.085 54.840 -0.091 0.000 0.834 27 L CB -0.337 41.666 42.059 -0.094 0.000 0.944 27 L HN 0.735 nan 8.230 nan 0.000 0.451 28 W N -0.830 120.518 121.300 0.081 0.000 1.949 28 W HA 0.439 5.122 4.660 0.039 0.000 0.299 28 W C -2.825 173.696 176.519 0.003 0.000 0.959 28 W CA -2.243 55.127 57.345 0.041 0.000 1.665 28 W CB -0.883 28.598 29.460 0.035 0.000 1.829 28 W HN -0.299 nan 8.180 nan 0.000 0.375 29 P HA 0.209 nan 4.420 nan 0.000 0.271 29 P C 1.115 178.427 177.300 0.021 0.000 1.218 29 P CA 1.340 64.423 63.100 -0.028 0.000 0.780 29 P CB 1.401 33.080 31.700 -0.035 0.000 0.901 30 G N 1.199 109.999 108.800 -0.001 0.000 2.162 30 G HA2 -0.212 3.772 3.960 0.040 0.000 0.260 30 G HA3 -0.212 3.772 3.960 0.040 0.000 0.260 30 G C -0.028 174.886 174.900 0.023 0.000 0.976 30 G CA 0.582 45.684 45.100 0.003 0.000 0.655 30 G HN 0.913 nan 8.290 nan 0.000 0.533 31 Q N -1.220 118.625 119.800 0.075 0.000 2.421 31 Q HA 0.840 5.204 4.340 0.040 0.000 0.280 31 Q C -0.786 175.302 176.000 0.147 0.000 1.085 31 Q CA -0.634 55.221 55.803 0.088 0.000 0.807 31 Q CB 2.404 31.197 28.738 0.091 0.000 1.405 31 Q HN 1.536 nan 8.270 nan 0.000 0.419 32 A N 1.783 124.648 122.820 0.075 0.000 2.517 32 A HA 0.555 4.899 4.320 0.040 0.000 0.297 32 A C -1.933 175.657 177.584 0.010 0.000 1.050 32 A CA -0.683 51.397 52.037 0.073 0.000 0.694 32 A CB 1.821 20.821 19.000 -0.000 0.000 1.277 32 A HN 0.691 nan 8.150 nan 0.000 0.400 33 L N 1.805 123.037 121.223 0.015 0.000 2.292 33 L HA 0.731 5.095 4.340 0.040 0.000 0.284 33 L C -0.111 176.758 176.870 -0.001 0.000 1.065 33 L CA 0.495 55.333 54.840 -0.004 0.000 0.806 33 L CB 1.518 43.568 42.059 -0.015 0.000 1.175 33 L HN 0.565 nan 8.230 nan 0.000 0.431 34 S N 5.582 121.311 115.700 0.048 0.000 2.472 34 S HA 0.711 5.205 4.470 0.040 0.000 0.303 34 S C -0.702 174.140 174.600 0.403 0.000 1.099 34 S CA -0.547 57.757 58.200 0.172 0.000 1.077 34 S CB 1.243 64.522 63.200 0.131 0.000 1.031 34 S HN 0.534 nan 8.310 nan 0.000 0.487 35 L N 2.541 124.021 121.223 0.428 0.000 2.341 35 L HA 0.488 4.852 4.340 0.040 0.000 0.278 35 L C 0.167 177.076 176.870 0.065 0.000 1.005 35 L CA -0.613 54.411 54.840 0.306 0.000 0.818 35 L CB 1.637 43.888 42.059 0.320 0.000 1.259 35 L HN 0.586 nan 8.230 nan 0.000 0.418 36 Q N 1.702 121.191 119.800 -0.518 0.000 2.332 36 Q HA 0.318 4.682 4.340 0.040 0.000 0.263 36 Q C -1.024 174.742 176.000 -0.390 0.000 0.979 36 Q CA -0.408 54.756 55.803 -1.065 0.000 0.885 36 Q CB 1.415 29.277 28.738 -1.461 0.000 1.218 36 Q HN 0.442 nan 8.270 nan 0.000 0.405 37 V N 4.055 123.741 119.914 -0.380 0.000 2.439 37 V HA 0.052 4.196 4.120 0.040 0.000 0.282 37 V C 0.655 176.681 176.094 -0.113 0.000 1.039 37 V CA -0.266 61.918 62.300 -0.193 0.000 0.913 37 V CB 1.353 32.959 31.823 -0.361 0.000 0.983 37 V HN 0.924 nan 8.190 nan 0.000 0.460 38 E N 3.381 123.580 120.200 -0.001 0.000 2.099 38 E HA 0.024 4.398 4.350 0.040 0.000 0.191 38 E C 0.601 177.202 176.600 0.001 0.000 0.962 38 E CA 0.801 57.195 56.400 -0.011 0.000 0.826 38 E CB 0.331 30.037 29.700 0.011 0.000 0.788 38 E HN 0.666 nan 8.360 nan 0.000 0.461 39 Q N 0.150 119.971 119.800 0.035 0.000 2.296 39 Q HA 0.304 4.668 4.340 0.040 0.000 0.254 39 Q C -1.861 174.163 176.000 0.041 0.000 0.936 39 Q CA -0.544 55.273 55.803 0.023 0.000 0.834 39 Q CB 1.133 29.884 28.738 0.022 0.000 1.340 39 Q HN 0.237 nan 8.270 nan 0.000 0.428 40 L N 4.988 126.218 121.223 0.011 0.000 2.513 40 L HA 0.174 4.538 4.340 0.040 0.000 0.272 40 L C -0.694 176.158 176.870 -0.030 0.000 1.187 40 L CA 1.063 55.906 54.840 0.005 0.000 0.895 40 L CB 0.183 42.236 42.059 -0.011 0.000 1.147 40 L HN 1.020 nan 8.230 nan 0.000 0.483 41 L N 3.653 124.809 121.223 -0.112 0.000 2.624 41 L HA 0.306 4.670 4.340 0.040 0.000 0.222 41 L C -0.302 176.435 176.870 -0.221 0.000 1.046 41 L CA -0.273 54.394 54.840 -0.288 0.000 0.872 41 L CB 0.146 41.768 42.059 -0.728 0.000 1.190 41 L HN 0.751 nan 8.230 nan 0.000 0.487 42 H N -0.816 118.095 119.070 -0.265 0.000 3.086 42 H HA 0.458 5.039 4.556 0.041 0.000 0.353 42 H C -1.542 173.810 175.328 0.041 0.000 1.134 42 H CA -0.649 55.356 56.048 -0.072 0.000 1.248 42 H CB 1.211 30.937 29.762 -0.060 0.000 1.878 42 H HN -0.047 nan 8.280 nan 0.000 0.527 43 H N 4.480 123.241 119.070 -0.515 0.000 3.059 43 H HA 0.457 5.037 4.556 0.040 0.000 0.302 43 H C -1.152 173.946 175.328 -0.384 0.000 1.264 43 H CA -0.391 55.450 56.048 -0.346 0.000 1.615 43 H CB 0.217 29.894 29.762 -0.142 0.000 1.795 43 H HN 0.758 nan 8.280 nan 0.000 0.556 44 R N 2.283 122.647 120.500 -0.226 0.000 2.668 44 R HA 0.407 4.771 4.340 0.040 0.000 0.272 44 R C -0.614 175.718 176.300 0.053 0.000 1.019 44 R CA -1.113 54.911 56.100 -0.126 0.000 0.894 44 R CB 2.875 33.108 30.300 -0.110 0.000 1.228 44 R HN 0.367 nan 8.270 nan 0.000 0.460 45 R N 1.266 121.782 120.500 0.027 0.000 2.340 45 R HA 0.191 4.555 4.340 0.040 0.000 0.300 45 R C 0.211 176.561 176.300 0.084 0.000 1.069 45 R CA -0.021 56.118 56.100 0.064 0.000 0.984 45 R CB 0.843 31.156 30.300 0.022 0.000 1.003 45 R HN 0.798 nan 8.270 nan 0.000 0.459 46 S N 3.144 118.913 115.700 0.115 0.000 2.598 46 S HA 0.196 4.690 4.470 0.040 0.000 0.267 46 S C 0.851 175.482 174.600 0.052 0.000 1.189 46 S CA -0.626 57.642 58.200 0.114 0.000 1.010 46 S CB 0.838 64.141 63.200 0.171 0.000 1.084 46 S HN 0.691 nan 8.310 nan 0.000 0.541 47 R N -0.919 119.592 120.500 0.019 0.000 2.316 47 R HA 0.242 4.607 4.340 0.040 0.000 0.202 47 R C 0.771 176.837 176.300 -0.390 0.000 1.029 47 R CA 1.095 57.088 56.100 -0.178 0.000 1.018 47 R CB -0.600 29.554 30.300 -0.244 0.000 0.888 47 R HN 0.728 nan 8.270 nan 0.000 0.471 48 Y N -1.236 119.086 120.300 0.036 0.000 2.638 48 Y HA 0.251 4.824 4.550 0.038 0.000 0.275 48 Y C 0.549 176.472 175.900 0.038 0.000 1.122 48 Y CA -0.198 57.922 58.100 0.034 0.000 1.266 48 Y CB 0.666 39.147 38.460 0.036 0.000 1.317 48 Y HN -0.062 nan 8.280 nan 0.000 0.501 49 Q N -0.704 119.213 119.800 0.195 0.000 2.630 49 Q HA 0.279 4.643 4.340 0.040 0.000 0.295 49 Q C -1.983 174.096 176.000 0.131 0.000 0.944 49 Q CA -1.016 54.873 55.803 0.144 0.000 0.766 49 Q CB 1.871 30.696 28.738 0.146 0.000 1.471 49 Q HN -0.026 nan 8.270 nan 0.000 0.416 50 D N 0.740 121.216 120.400 0.125 0.000 2.312 50 D HA 0.431 5.095 4.640 0.040 0.000 0.252 50 D C -0.995 175.408 176.300 0.170 0.000 1.150 50 D CA -0.135 53.957 54.000 0.153 0.000 0.870 50 D CB 0.638 41.539 40.800 0.170 0.000 1.153 50 D HN 0.447 nan 8.370 nan 0.000 0.457 51 I N 4.342 125.037 120.570 0.209 0.000 2.382 51 I HA 0.250 4.444 4.170 0.040 0.000 0.286 51 I C -0.891 175.339 176.117 0.188 0.000 1.002 51 I CA -1.143 60.279 61.300 0.203 0.000 1.135 51 I CB 1.503 39.670 38.000 0.277 0.000 1.288 51 I HN 0.266 nan 8.210 nan 0.000 0.448 52 L N 8.787 130.001 121.223 -0.016 0.000 2.313 52 L HA 0.694 5.058 4.340 0.040 0.000 0.283 52 L C -0.934 175.872 176.870 -0.106 0.000 1.013 52 L CA -0.363 54.343 54.840 -0.223 0.000 0.816 52 L CB 1.692 43.434 42.059 -0.528 0.000 1.236 52 L HN 0.312 nan 8.230 nan 0.000 0.419 53 V N 6.258 126.128 119.914 -0.074 0.000 2.531 53 V HA 0.621 4.765 4.120 0.040 0.000 0.301 53 V C -0.553 175.435 176.094 -0.176 0.000 1.034 53 V CA -0.454 61.725 62.300 -0.201 0.000 0.865 53 V CB 1.268 32.916 31.823 -0.292 0.000 0.995 53 V HN 0.706 nan 8.190 nan 0.000 0.424 54 F N 1.596 121.376 119.950 -0.285 0.000 2.626 54 F HA 0.755 5.306 4.527 0.040 0.000 0.311 54 F C -0.534 175.165 175.800 -0.169 0.000 1.088 54 F CA -1.395 56.464 58.000 -0.236 0.000 0.949 54 F CB 1.712 40.592 39.000 -0.200 0.000 1.322 54 F HN 0.411 nan 8.300 nan 0.000 0.461 55 R N 2.331 122.854 120.500 0.038 0.000 2.216 55 R HA 0.490 4.855 4.340 0.040 0.000 0.332 55 R C -0.391 176.007 176.300 0.165 0.000 1.056 55 R CA -0.209 55.898 56.100 0.012 0.000 0.901 55 R CB 0.802 31.114 30.300 0.019 0.000 1.039 55 R HN 0.998 nan 8.270 nan 0.000 0.456 56 S N 3.401 119.165 115.700 0.107 0.000 2.652 56 S HA 0.200 4.694 4.470 0.040 0.000 0.270 56 S C 0.841 175.497 174.600 0.094 0.000 1.243 56 S CA -0.843 57.486 58.200 0.214 0.000 0.999 56 S CB 1.676 65.011 63.200 0.225 0.000 0.973 56 S HN 0.615 nan 8.310 nan 0.000 0.544 57 K N 0.892 121.318 120.400 0.043 0.000 2.032 57 K HA -0.087 4.257 4.320 0.040 0.000 0.209 57 K C 1.799 178.415 176.600 0.027 0.000 1.048 57 K CA 2.101 58.386 56.287 -0.003 0.000 0.927 57 K CB -0.833 31.619 32.500 -0.080 0.000 0.712 57 K HN 0.949 nan 8.250 nan 0.000 0.441 58 T N -4.238 110.369 114.554 0.089 0.000 3.058 58 T HA 0.149 4.523 4.350 0.040 0.000 0.278 58 T C 0.807 175.469 174.700 -0.063 0.000 0.974 58 T CA -0.394 61.729 62.100 0.039 0.000 0.893 58 T CB -0.012 68.885 68.868 0.047 0.000 1.138 58 T HN -0.002 nan 8.240 nan 0.000 0.529 59 Y N 1.951 122.246 120.300 -0.009 0.000 2.682 59 Y HA 0.541 5.115 4.550 0.040 0.000 0.251 59 Y C 1.662 177.532 175.900 -0.050 0.000 1.172 59 Y CA -0.339 57.746 58.100 -0.025 0.000 1.186 59 Y CB 0.612 39.053 38.460 -0.032 0.000 1.216 59 Y HN 0.540 nan 8.280 nan 0.000 0.540 60 G N 0.997 109.823 108.800 0.044 0.000 2.569 60 G HA2 -0.312 3.672 3.960 0.040 0.000 0.259 60 G HA3 -0.312 3.672 3.960 0.040 0.000 0.259 60 G C -0.387 174.485 174.900 -0.046 0.000 1.263 60 G CA -0.480 44.623 45.100 0.006 0.000 0.928 60 G HN 0.248 nan 8.290 nan 0.000 0.572 61 N N -0.343 118.316 118.700 -0.068 0.000 2.530 61 N HA 0.492 5.256 4.740 0.040 0.000 0.273 61 N C -0.076 175.277 175.510 -0.261 0.000 1.173 61 N CA -0.041 52.912 53.050 -0.162 0.000 0.967 61 N CB 1.559 40.003 38.487 -0.071 0.000 1.109 61 N HN 0.663 nan 8.380 nan 0.000 0.453 62 V N 2.651 122.250 119.914 -0.525 0.000 2.407 62 V HA 0.292 4.436 4.120 0.040 0.000 0.291 62 V C -0.360 175.428 176.094 -0.509 0.000 1.018 62 V CA -0.899 61.025 62.300 -0.627 0.000 0.842 62 V CB 1.571 32.695 31.823 -1.164 0.000 0.996 62 V HN 0.426 nan 8.190 nan 0.000 0.426 63 L N 7.022 128.086 121.223 -0.265 0.000 2.276 63 L HA 0.728 5.092 4.340 0.040 0.000 0.286 63 L C -0.495 176.296 176.870 -0.132 0.000 1.061 63 L CA 0.281 55.026 54.840 -0.158 0.000 0.807 63 L CB 1.504 43.532 42.059 -0.053 0.000 1.177 63 L HN 0.447 nan 8.230 nan 0.000 0.429 64 V N 6.738 126.576 119.914 -0.126 0.000 2.531 64 V HA 0.470 4.614 4.120 0.040 0.000 0.301 64 V C -0.342 175.752 176.094 0.000 0.000 1.034 64 V CA -0.546 61.704 62.300 -0.083 0.000 0.865 64 V CB 1.689 33.353 31.823 -0.265 0.000 0.995 64 V HN 0.608 nan 8.190 nan 0.000 0.424 65 L N 3.825 125.083 121.223 0.060 0.000 2.325 65 L HA 0.573 4.937 4.340 0.040 0.000 0.281 65 L C -0.109 176.825 176.870 0.107 0.000 1.004 65 L CA -0.697 54.194 54.840 0.084 0.000 0.823 65 L CB 1.636 43.742 42.059 0.079 0.000 1.236 65 L HN 0.624 nan 8.230 nan 0.000 0.415 66 D N 3.549 124.017 120.400 0.113 0.000 2.686 66 D HA -0.206 4.458 4.640 0.040 0.000 0.235 66 D C 1.210 177.590 176.300 0.133 0.000 1.160 66 D CA 1.536 55.603 54.000 0.112 0.000 0.645 66 D CB -0.621 40.228 40.800 0.083 0.000 1.039 66 D HN 1.109 nan 8.370 nan 0.000 0.423 67 G N -2.276 106.633 108.800 0.183 0.000 2.184 67 G HA2 -0.326 3.658 3.960 0.040 0.000 0.264 67 G HA3 -0.326 3.658 3.960 0.040 0.000 0.264 67 G C 0.388 175.508 174.900 0.367 0.000 0.975 67 G CA 0.340 45.614 45.100 0.290 0.000 0.642 67 G HN 0.622 nan 8.290 nan 0.000 0.536 68 V N 2.146 122.224 119.914 0.274 0.000 2.370 68 V HA 0.488 4.632 4.120 0.040 0.000 0.283 68 V C 1.044 177.285 176.094 0.244 0.000 1.023 68 V CA -0.880 61.609 62.300 0.315 0.000 0.857 68 V CB 1.587 33.574 31.823 0.273 0.000 0.985 68 V HN 0.323 nan 8.190 nan 0.000 0.443 69 I N 4.981 125.722 120.570 0.286 0.000 2.662 69 I HA -0.013 4.181 4.170 0.040 0.000 0.285 69 I C 1.301 177.519 176.117 0.167 0.000 1.161 69 I CA 0.298 61.713 61.300 0.191 0.000 1.415 69 I CB 0.600 38.727 38.000 0.211 0.000 1.385 69 I HN 0.703 nan 8.210 nan 0.000 0.552 70 Q N 5.419 125.279 119.800 0.101 0.000 2.324 70 Q HA 0.133 4.497 4.340 0.040 0.000 0.207 70 Q C 0.285 176.351 176.000 0.110 0.000 0.928 70 Q CA 0.620 56.484 55.803 0.102 0.000 0.890 70 Q CB 0.559 29.324 28.738 0.045 0.000 1.001 70 Q HN 0.882 nan 8.270 nan 0.000 0.517 71 C N -1.262 118.041 119.300 0.005 0.000 3.307 71 C HA 0.775 5.259 4.460 0.040 0.000 0.333 71 C C -0.327 174.596 174.990 -0.112 0.000 1.291 71 C CA -0.867 58.104 59.018 -0.078 0.000 1.273 71 C CB 1.260 28.974 27.740 -0.043 0.000 1.580 71 C HN 0.335 nan 8.230 nan 0.000 0.481 72 T N -1.957 112.525 114.554 -0.120 0.000 2.900 72 T HA 0.536 4.910 4.350 0.040 0.000 0.295 72 T C 0.416 175.099 174.700 -0.028 0.000 1.044 72 T CA -0.289 61.766 62.100 -0.074 0.000 0.995 72 T CB 1.748 70.616 68.868 0.000 0.000 1.072 72 T HN 0.810 nan 8.240 nan 0.000 0.473 73 E N 0.664 120.863 120.200 -0.003 0.000 2.160 73 E HA -0.179 4.195 4.350 0.040 0.000 0.195 73 E C 2.115 178.754 176.600 0.064 0.000 0.991 73 E CA 0.927 57.346 56.400 0.031 0.000 0.810 73 E CB -0.001 29.715 29.700 0.027 0.000 0.742 73 E HN 0.646 nan 8.360 nan 0.000 0.466 74 R N 0.991 121.525 120.500 0.056 0.000 2.092 74 R HA -0.139 4.226 4.340 0.040 0.000 0.231 74 R C 1.081 177.398 176.300 0.028 0.000 1.119 74 R CA 1.889 58.012 56.100 0.039 0.000 0.970 74 R CB 0.215 30.434 30.300 -0.135 0.000 0.864 74 R HN 0.183 nan 8.270 nan 0.000 0.440 75 D N -0.979 119.361 120.400 -0.101 0.000 2.520 75 D HA -0.078 4.586 4.640 0.040 0.000 0.223 75 D C 1.000 176.927 176.300 -0.621 0.000 1.186 75 D CA 0.143 53.878 54.000 -0.442 0.000 0.821 75 D CB 0.050 40.715 40.800 -0.225 0.000 1.072 75 D HN 0.378 nan 8.370 nan 0.000 0.518 76 E N 1.251 121.259 120.200 -0.321 0.000 2.160 76 E HA -0.230 4.144 4.350 0.040 0.000 0.195 76 E C 1.715 178.221 176.600 -0.158 0.000 0.991 76 E CA 1.376 57.659 56.400 -0.195 0.000 0.810 76 E CB -1.378 28.298 29.700 -0.040 0.000 0.742 76 E HN 0.436 nan 8.360 nan 0.000 0.466 77 F N 1.751 121.713 119.950 0.019 0.000 2.250 77 F HA -0.094 4.457 4.527 0.040 0.000 0.301 77 F C 2.155 177.957 175.800 0.003 0.000 1.077 77 F CA 0.968 58.988 58.000 0.033 0.000 1.348 77 F CB -1.192 37.842 39.000 0.057 0.000 1.040 77 F HN 0.133 nan 8.300 nan 0.000 0.509 78 S N -0.107 115.343 115.700 -0.416 0.000 2.357 78 S HA -0.242 4.252 4.470 0.040 0.000 0.221 78 S C 2.016 176.408 174.600 -0.348 0.000 1.031 78 S CA 0.923 58.803 58.200 -0.533 0.000 0.982 78 S CB -1.600 61.097 63.200 -0.839 0.000 0.853 78 S HN 0.560 nan 8.310 nan 0.000 0.458 79 Y N 1.981 122.122 120.300 -0.265 0.000 2.200 79 Y HA -0.060 4.514 4.550 0.039 0.000 0.290 79 Y C 2.690 178.590 175.900 0.000 0.000 1.137 79 Y CA 1.959 60.061 58.100 0.003 0.000 1.163 79 Y CB -0.565 37.937 38.460 0.070 0.000 0.988 79 Y HN 0.216 nan 8.280 nan 0.000 0.518 80 Q N 0.682 120.533 119.800 0.084 0.000 2.050 80 Q HA -0.182 4.182 4.340 0.040 0.000 0.202 80 Q C 2.178 178.118 176.000 -0.099 0.000 0.980 80 Q CA 2.308 58.116 55.803 0.009 0.000 0.840 80 Q CB -0.221 28.574 28.738 0.096 0.000 0.898 80 Q HN 0.609 nan 8.270 nan 0.000 0.424 81 E N -0.981 119.203 120.200 -0.026 0.000 2.072 81 E HA -0.152 4.222 4.350 0.040 0.000 0.191 81 E C 1.831 178.333 176.600 -0.163 0.000 0.985 81 E CA 0.995 57.384 56.400 -0.019 0.000 0.801 81 E CB -0.012 29.794 29.700 0.176 0.000 0.750 81 E HN 0.313 nan 8.360 nan 0.000 0.452 82 M N 0.272 119.738 119.600 -0.223 0.000 2.156 82 M HA -0.075 4.429 4.480 0.040 0.000 0.264 82 M C 2.484 178.313 176.300 -0.786 0.000 1.067 82 M CA 1.040 56.103 55.300 -0.395 0.000 1.131 82 M CB -0.587 31.767 32.600 -0.410 0.000 1.368 82 M HN 0.175 nan 8.290 nan 0.000 0.416 83 I N 0.247 120.259 120.570 -0.929 0.000 2.361 83 I HA -0.237 3.957 4.170 0.040 0.000 0.251 83 I C 2.282 178.083 176.117 -0.526 0.000 1.133 83 I CA 1.056 61.802 61.300 -0.924 0.000 1.413 83 I CB -0.027 37.514 38.000 -0.765 0.000 1.073 83 I HN 0.179 nan 8.210 nan 0.000 0.424 84 A N 0.558 123.132 122.820 -0.409 0.000 1.855 84 A HA -0.139 4.205 4.320 0.040 0.000 0.213 84 A C 2.020 179.399 177.584 -0.343 0.000 1.195 84 A CA 1.425 53.275 52.037 -0.311 0.000 0.610 84 A CB -0.620 18.245 19.000 -0.225 0.000 0.837 84 A HN 0.446 nan 8.150 nan 0.000 0.444 85 N N -0.075 118.374 118.700 -0.418 0.000 2.354 85 N HA 0.024 4.788 4.740 0.040 0.000 0.179 85 N C 1.739 177.069 175.510 -0.300 0.000 1.021 85 N CA 0.673 53.412 53.050 -0.519 0.000 0.887 85 N CB -0.177 37.577 38.487 -1.221 0.000 0.974 85 N HN 0.409 nan 8.380 nan 0.000 0.437 86 L N 1.704 122.770 121.223 -0.261 0.000 1.989 86 L HA -0.127 4.237 4.340 0.040 0.000 0.211 86 L C -0.405 176.525 176.870 0.100 0.000 1.071 86 L CA 1.630 56.420 54.840 -0.083 0.000 0.749 86 L CB -1.543 40.319 42.059 -0.329 0.000 0.890 86 L HN 0.140 nan 8.230 nan 0.000 0.431 87 P HA -0.151 nan 4.420 nan 0.000 0.217 87 P C 1.959 179.313 177.300 0.089 0.000 1.154 87 P CA 1.446 64.599 63.100 0.089 0.000 0.841 87 P CB 0.084 31.769 31.700 -0.025 0.000 0.788 88 L N -0.319 120.862 121.223 -0.070 0.000 2.017 88 L HA -0.147 4.217 4.340 0.040 0.000 0.208 88 L C 2.642 179.533 176.870 0.035 0.000 1.073 88 L CA 1.587 56.340 54.840 -0.146 0.000 0.745 88 L CB -1.136 40.582 42.059 -0.568 0.000 0.894 88 L HN 0.021 nan 8.230 nan 0.000 0.432 89 C N -1.061 118.309 119.300 0.117 0.000 2.539 89 C HA 0.003 4.487 4.460 0.040 0.000 0.271 89 C C 2.357 177.457 174.990 0.183 0.000 1.412 89 C CA 0.317 59.449 59.018 0.190 0.000 1.729 89 C CB -0.964 26.932 27.740 0.259 0.000 1.739 89 C HN 0.388 nan 8.230 nan 0.000 0.570 90 S N -1.136 114.713 115.700 0.248 0.000 2.572 90 S HA 0.089 4.583 4.470 0.040 0.000 0.228 90 S C 0.156 174.813 174.600 0.095 0.000 0.963 90 S CA 0.053 58.369 58.200 0.193 0.000 0.939 90 S CB -0.301 63.142 63.200 0.406 0.000 0.804 90 S HN 0.717 nan 8.310 nan 0.000 0.480 91 H N 1.242 120.334 119.070 0.036 0.000 2.529 91 H HA 0.313 4.893 4.556 0.041 0.000 0.348 91 H C -2.675 172.658 175.328 0.008 0.000 1.079 91 H CA -1.928 54.126 56.048 0.010 0.000 1.198 91 H CB 2.362 32.136 29.762 0.020 0.000 1.521 91 H HN -0.139 nan 8.280 nan 0.000 0.514 92 P HA -0.051 nan 4.420 nan 0.000 0.221 92 P C -0.096 177.305 177.300 0.168 0.000 1.150 92 P CA 0.981 64.115 63.100 0.057 0.000 0.800 92 P CB 0.478 32.154 31.700 -0.040 0.000 0.787 93 N N -1.743 117.182 118.700 0.374 0.000 2.884 93 N HA 0.144 4.908 4.740 0.040 0.000 0.211 93 N C -3.076 172.504 175.510 0.118 0.000 1.442 93 N CA -1.714 51.465 53.050 0.215 0.000 0.757 93 N CB 0.525 39.094 38.487 0.135 0.000 1.461 93 N HN -0.136 nan 8.380 nan 0.000 0.557 94 P HA 0.305 nan 4.420 nan 0.000 0.281 94 P C 0.050 177.261 177.300 -0.147 0.000 1.286 94 P CA -0.085 62.800 63.100 -0.358 0.000 0.772 94 P CB 1.417 32.909 31.700 -0.346 0.000 0.862 95 R N 2.260 122.688 120.500 -0.120 0.000 2.257 95 R HA 0.185 4.550 4.340 0.040 0.000 0.195 95 R C 0.355 176.646 176.300 -0.016 0.000 0.921 95 R CA 0.331 56.406 56.100 -0.042 0.000 1.069 95 R CB 0.517 30.807 30.300 -0.017 0.000 1.115 95 R HN 0.422 nan 8.270 nan 0.000 0.571 96 K N 1.510 121.908 120.400 -0.004 0.000 2.450 96 K HA 0.407 4.751 4.320 0.040 0.000 0.257 96 K C -1.283 175.447 176.600 0.216 0.000 0.953 96 K CA -0.355 55.992 56.287 0.100 0.000 0.844 96 K CB 2.988 35.513 32.500 0.042 0.000 1.103 96 K HN -0.204 nan 8.250 nan 0.000 0.429 97 V N 3.975 124.014 119.914 0.209 0.000 2.604 97 V HA 0.420 4.564 4.120 0.040 0.000 0.305 97 V C -1.028 175.026 176.094 -0.065 0.000 1.043 97 V CA -1.025 61.310 62.300 0.059 0.000 0.888 97 V CB 1.764 33.557 31.823 -0.050 0.000 0.995 97 V HN 0.547 nan 8.190 nan 0.000 0.429 98 L N 6.171 127.155 121.223 -0.399 0.000 2.341 98 L HA 0.704 5.068 4.340 0.040 0.000 0.278 98 L C -0.774 175.909 176.870 -0.312 0.000 1.005 98 L CA 0.079 54.545 54.840 -0.623 0.000 0.818 98 L CB 1.377 42.630 42.059 -1.343 0.000 1.259 98 L HN 0.563 nan 8.230 nan 0.000 0.418 99 I N 6.016 126.461 120.570 -0.208 0.000 2.378 99 I HA 0.400 4.594 4.170 0.040 0.000 0.291 99 I C -0.671 175.383 176.117 -0.104 0.000 0.992 99 I CA -0.574 60.644 61.300 -0.136 0.000 1.154 99 I CB 1.622 39.552 38.000 -0.116 0.000 1.315 99 I HN 0.386 nan 8.210 nan 0.000 0.448 100 I N 5.427 125.962 120.570 -0.059 0.000 2.336 100 I HA 0.550 4.744 4.170 0.040 0.000 0.292 100 I C 0.912 177.019 176.117 -0.017 0.000 0.991 100 I CA 0.237 61.524 61.300 -0.022 0.000 1.227 100 I CB 0.444 38.482 38.000 0.063 0.000 1.366 100 I HN 0.914 nan 8.210 nan 0.000 0.466 101 G N 5.079 113.864 108.800 -0.025 0.000 2.509 101 G HA2 -0.007 3.977 3.960 0.040 0.000 0.256 101 G HA3 -0.007 3.977 3.960 0.040 0.000 0.256 101 G C 0.608 175.514 174.900 0.011 0.000 1.152 101 G CA 0.228 45.326 45.100 -0.003 0.000 0.951 101 G HN 1.678 nan 8.290 nan 0.000 0.559 102 G N -0.715 108.110 108.800 0.041 0.000 2.246 102 G HA2 0.165 4.149 3.960 0.040 0.000 0.273 102 G HA3 0.165 4.149 3.960 0.040 0.000 0.273 102 G C 1.949 176.878 174.900 0.048 0.000 1.055 102 G CA 1.203 46.326 45.100 0.039 0.000 0.851 102 G HN 2.372 nan 8.290 nan 0.000 0.500 103 G N 0.545 109.399 108.800 0.090 0.000 2.462 103 G HA2 -0.054 3.930 3.960 0.040 0.000 0.220 103 G HA3 -0.054 3.930 3.960 0.040 0.000 0.220 103 G C 1.240 176.278 174.900 0.230 0.000 1.121 103 G CA 1.551 46.748 45.100 0.162 0.000 0.758 103 G HN 0.862 nan 8.290 nan 0.000 0.559 104 D N -1.406 119.081 120.400 0.145 0.000 2.312 104 D HA 0.235 4.899 4.640 0.040 0.000 0.211 104 D C 1.883 178.262 176.300 0.131 0.000 0.964 104 D CA 0.958 55.045 54.000 0.145 0.000 0.877 104 D CB -0.291 40.562 40.800 0.089 0.000 0.924 104 D HN 0.413 nan 8.370 nan 0.000 0.515 105 G N -0.517 108.263 108.800 -0.034 0.000 2.179 105 G HA2 -0.297 3.687 3.960 0.040 0.000 0.260 105 G HA3 -0.297 3.687 3.960 0.040 0.000 0.260 105 G C 1.234 176.019 174.900 -0.191 0.000 0.977 105 G CA 0.309 45.185 45.100 -0.373 0.000 0.641 105 G HN 0.638 nan 8.290 nan 0.000 0.533 106 G N 0.077 108.845 108.800 -0.052 0.000 2.408 106 G HA2 0.060 4.044 3.960 0.040 0.000 0.217 106 G HA3 0.060 4.044 3.960 0.040 0.000 0.217 106 G C 1.771 176.655 174.900 -0.026 0.000 1.150 106 G CA 2.019 47.115 45.100 -0.008 0.000 0.776 106 G HN 0.912 nan 8.290 nan 0.000 0.542 107 V N 0.767 120.659 119.914 -0.036 0.000 2.358 107 V HA -0.100 4.044 4.120 0.040 0.000 0.246 107 V C 2.875 178.906 176.094 -0.104 0.000 1.047 107 V CA 1.276 63.536 62.300 -0.067 0.000 1.035 107 V CB -0.434 31.353 31.823 -0.060 0.000 0.658 107 V HN 0.332 nan 8.190 nan 0.000 0.452 108 L N -0.211 120.924 121.223 -0.147 0.000 2.013 108 L HA -0.264 4.100 4.340 0.040 0.000 0.212 108 L C 2.799 179.602 176.870 -0.112 0.000 1.073 108 L CA 2.147 56.889 54.840 -0.164 0.000 0.753 108 L CB -0.575 41.314 42.059 -0.284 0.000 0.890 108 L HN 0.287 nan 8.230 nan 0.000 0.432 109 R N -0.184 120.255 120.500 -0.101 0.000 2.103 109 R HA -0.207 4.157 4.340 0.040 0.000 0.242 109 R C 2.072 178.357 176.300 -0.024 0.000 1.142 109 R CA 1.719 57.788 56.100 -0.050 0.000 0.960 109 R CB -0.052 30.230 30.300 -0.030 0.000 0.858 109 R HN 0.377 nan 8.270 nan 0.000 0.439 110 E N -0.106 120.077 120.200 -0.028 0.000 2.112 110 E HA -0.079 4.295 4.350 0.040 0.000 0.190 110 E C 2.135 178.741 176.600 0.010 0.000 0.979 110 E CA 0.838 57.233 56.400 -0.008 0.000 0.814 110 E CB -0.162 29.519 29.700 -0.032 0.000 0.762 110 E HN 0.195 nan 8.360 nan 0.000 0.460 111 V N 2.028 121.916 119.914 -0.044 0.000 2.343 111 V HA -0.199 3.945 4.120 0.040 0.000 0.247 111 V C 2.672 178.773 176.094 0.011 0.000 1.051 111 V CA 1.783 64.042 62.300 -0.067 0.000 1.036 111 V CB -0.763 30.992 31.823 -0.115 0.000 0.654 111 V HN 0.224 nan 8.190 nan 0.000 0.451 112 V N -1.763 118.155 119.914 0.006 0.000 3.078 112 V HA -0.124 4.020 4.120 0.040 0.000 0.265 112 V C 2.060 178.182 176.094 0.046 0.000 1.122 112 V CA 1.500 63.812 62.300 0.020 0.000 1.141 112 V CB -1.031 30.789 31.823 -0.005 0.000 0.735 112 V HN 0.513 nan 8.190 nan 0.000 0.498 113 K N -0.478 119.963 120.400 0.068 0.000 2.362 113 K HA -0.005 4.339 4.320 0.040 0.000 0.200 113 K C 0.506 177.107 176.600 0.000 0.000 1.046 113 K CA 0.570 56.876 56.287 0.032 0.000 0.952 113 K CB -0.253 32.253 32.500 0.010 0.000 0.753 113 K HN 0.669 nan 8.250 nan 0.000 0.466 114 H N 1.083 120.134 119.070 -0.032 0.000 2.864 114 H HA 0.050 4.630 4.556 0.040 0.000 0.281 114 H C -1.848 173.469 175.328 -0.018 0.000 1.093 114 H CA -1.831 54.202 56.048 -0.026 0.000 1.453 114 H CB 1.178 30.919 29.762 -0.035 0.000 1.462 114 H HN -0.038 nan 8.280 nan 0.000 0.480 115 P HA -0.204 nan 4.420 nan 0.000 0.217 115 P C 1.762 179.089 177.300 0.045 0.000 1.148 115 P CA 1.370 64.490 63.100 0.032 0.000 0.828 115 P CB 0.235 31.941 31.700 0.009 0.000 0.783 116 S N -1.334 114.406 115.700 0.067 0.000 2.400 116 S HA -0.083 4.411 4.470 0.040 0.000 0.232 116 S C 0.990 175.610 174.600 0.033 0.000 1.025 116 S CA 0.633 58.865 58.200 0.053 0.000 0.993 116 S CB -1.496 61.745 63.200 0.068 0.000 0.808 116 S HN -0.070 nan 8.310 nan 0.000 0.478 117 V N 2.579 122.518 119.914 0.042 0.000 2.439 117 V HA 0.200 4.344 4.120 0.040 0.000 0.271 117 V C 1.058 177.163 176.094 0.018 0.000 1.040 117 V CA 0.132 62.440 62.300 0.014 0.000 1.002 117 V CB 0.737 32.562 31.823 0.004 0.000 1.000 117 V HN 0.459 nan 8.190 nan 0.000 0.477 118 E N 2.392 122.600 120.200 0.014 0.000 2.201 118 E HA 0.084 4.458 4.350 0.040 0.000 0.193 118 E C 0.540 177.154 176.600 0.024 0.000 0.957 118 E CA 0.561 56.971 56.400 0.017 0.000 0.858 118 E CB 0.625 30.333 29.700 0.013 0.000 0.816 118 E HN 0.777 nan 8.360 nan 0.000 0.475 119 S N -0.204 115.518 115.700 0.036 0.000 2.548 119 S HA 0.584 5.078 4.470 0.040 0.000 0.276 119 S C -0.796 173.851 174.600 0.077 0.000 1.129 119 S CA -0.978 57.256 58.200 0.057 0.000 0.931 119 S CB 2.101 65.343 63.200 0.071 0.000 1.068 119 S HN -0.096 nan 8.310 nan 0.000 0.480 120 V N 2.583 122.534 119.914 0.063 0.000 2.487 120 V HA 0.564 4.708 4.120 0.040 0.000 0.298 120 V C -0.472 175.664 176.094 0.071 0.000 1.028 120 V CA -0.722 61.607 62.300 0.048 0.000 0.860 120 V CB 1.544 33.358 31.823 -0.016 0.000 0.991 120 V HN 0.854 nan 8.190 nan 0.000 0.427 121 V N 4.637 124.617 119.914 0.110 0.000 2.427 121 V HA 0.517 4.661 4.120 0.040 0.000 0.286 121 V C -0.150 175.938 176.094 -0.009 0.000 1.034 121 V CA -0.402 61.976 62.300 0.129 0.000 0.893 121 V CB 1.579 33.616 31.823 0.357 0.000 0.982 121 V HN 0.982 nan 8.190 nan 0.000 0.452 122 Q N 3.039 122.821 119.800 -0.029 0.000 2.353 122 Q HA 0.561 4.926 4.340 0.040 0.000 0.268 122 Q C -1.383 174.535 176.000 -0.137 0.000 1.045 122 Q CA -0.470 55.281 55.803 -0.087 0.000 0.811 122 Q CB 2.008 30.707 28.738 -0.066 0.000 1.305 122 Q HN 0.823 nan 8.270 nan 0.000 0.447 123 C N 4.087 123.255 119.300 -0.219 0.000 2.316 123 C HA 0.617 5.101 4.460 0.040 0.000 0.324 123 C C -0.998 173.907 174.990 -0.142 0.000 1.226 123 C CA -0.291 58.548 59.018 -0.299 0.000 1.450 123 C CB 0.399 27.762 27.740 -0.628 0.000 2.123 123 C HN 0.946 nan 8.230 nan 0.000 0.454 124 E N 4.297 124.444 120.200 -0.089 0.000 2.187 124 E HA 0.362 4.737 4.350 0.040 0.000 0.268 124 E C 0.298 176.836 176.600 -0.102 0.000 0.896 124 E CA -0.537 55.828 56.400 -0.060 0.000 0.766 124 E CB 1.124 30.830 29.700 0.010 0.000 1.142 124 E HN 0.694 nan 8.360 nan 0.000 0.408 125 I N 2.242 122.714 120.570 -0.164 0.000 2.394 125 I HA -0.038 4.156 4.170 0.040 0.000 0.251 125 I C 0.041 175.902 176.117 -0.426 0.000 1.136 125 I CA 0.959 62.060 61.300 -0.331 0.000 1.425 125 I CB 0.460 38.184 38.000 -0.461 0.000 1.079 125 I HN 0.496 nan 8.210 nan 0.000 0.425 126 D N 0.633 120.885 120.400 -0.245 0.000 2.461 126 D HA 0.031 4.695 4.640 0.040 0.000 0.240 126 D C 1.027 177.322 176.300 -0.007 0.000 1.094 126 D CA -0.264 53.672 54.000 -0.106 0.000 0.868 126 D CB 0.975 41.756 40.800 -0.031 0.000 1.062 126 D HN 0.396 nan 8.370 nan 0.000 0.530 127 E N 2.080 122.295 120.200 0.025 0.000 2.209 127 E HA -0.241 4.133 4.350 0.040 0.000 0.196 127 E C 0.235 176.832 176.600 -0.005 0.000 0.993 127 E CA 0.967 57.368 56.400 0.001 0.000 0.819 127 E CB 0.152 29.862 29.700 0.017 0.000 0.745 127 E HN 0.274 nan 8.360 nan 0.000 0.477 128 D N 0.985 121.410 120.400 0.042 0.000 2.144 128 D HA -0.086 4.579 4.640 0.040 0.000 0.200 128 D C 2.145 178.452 176.300 0.011 0.000 0.978 128 D CA 0.952 54.973 54.000 0.036 0.000 0.833 128 D CB -0.086 40.770 40.800 0.094 0.000 0.961 128 D HN 0.103 nan 8.370 nan 0.000 0.470 129 V N 1.162 121.093 119.914 0.029 0.000 2.343 129 V HA -0.226 3.918 4.120 0.040 0.000 0.247 129 V C 2.449 178.542 176.094 -0.001 0.000 1.051 129 V CA 1.114 63.432 62.300 0.030 0.000 1.036 129 V CB -0.394 31.458 31.823 0.048 0.000 0.654 129 V HN 0.227 nan 8.190 nan 0.000 0.451 130 I N -0.422 120.120 120.570 -0.047 0.000 2.163 130 I HA -0.268 3.926 4.170 0.040 0.000 0.243 130 I C 2.750 178.750 176.117 -0.195 0.000 1.085 130 I CA 1.385 62.584 61.300 -0.168 0.000 1.347 130 I CB -0.484 37.336 38.000 -0.300 0.000 1.044 130 I HN 0.323 nan 8.210 nan 0.000 0.408 131 Q N 0.353 120.063 119.800 -0.150 0.000 2.079 131 Q HA -0.140 4.224 4.340 0.040 0.000 0.200 131 Q C 2.497 178.399 176.000 -0.163 0.000 0.974 131 Q CA 1.935 57.645 55.803 -0.156 0.000 0.840 131 Q CB -0.836 27.829 28.738 -0.122 0.000 0.898 131 Q HN 0.633 nan 8.270 nan 0.000 0.430 132 V N -1.588 118.252 119.914 -0.123 0.000 2.515 132 V HA -0.145 3.999 4.120 0.040 0.000 0.250 132 V C 2.055 178.152 176.094 0.004 0.000 1.058 132 V CA 2.003 64.256 62.300 -0.078 0.000 1.064 132 V CB -0.687 31.096 31.823 -0.067 0.000 0.675 132 V HN 0.093 nan 8.190 nan 0.000 0.461 133 S N 0.303 116.007 115.700 0.007 0.000 2.368 133 S HA -0.123 4.371 4.470 0.040 0.000 0.224 133 S C 1.937 176.539 174.600 0.004 0.000 1.029 133 S CA 1.894 60.124 58.200 0.050 0.000 0.988 133 S CB -0.391 62.872 63.200 0.104 0.000 0.838 133 S HN 0.693 nan 8.310 nan 0.000 0.462 134 K N 1.111 121.471 120.400 -0.068 0.000 2.103 134 K HA -0.111 4.233 4.320 0.040 0.000 0.207 134 K C 2.230 178.739 176.600 -0.151 0.000 1.048 134 K CA 1.163 57.395 56.287 -0.090 0.000 0.930 134 K CB -0.086 32.330 32.500 -0.140 0.000 0.716 134 K HN 0.245 nan 8.250 nan 0.000 0.444 135 K N -0.114 120.113 120.400 -0.288 0.000 2.044 135 K HA -0.048 4.297 4.320 0.040 0.000 0.204 135 K C 1.292 177.603 176.600 -0.481 0.000 1.049 135 K CA 1.133 57.109 56.287 -0.518 0.000 0.945 135 K CB 0.156 32.103 32.500 -0.921 0.000 0.724 135 K HN -0.015 nan 8.250 nan 0.000 0.440 136 F N 0.094 120.020 119.950 -0.040 0.000 2.720 136 F HA 0.263 4.815 4.527 0.041 0.000 0.301 136 F C 0.516 176.298 175.800 -0.030 0.000 1.103 136 F CA -0.032 57.947 58.000 -0.036 0.000 1.291 136 F CB 0.596 39.566 39.000 -0.048 0.000 1.086 136 F HN -0.138 nan 8.300 nan 0.000 0.592 137 L N 2.215 123.510 121.223 0.120 0.000 2.892 137 L HA 0.265 4.629 4.340 0.040 0.000 0.251 137 L C -1.542 175.363 176.870 0.058 0.000 1.339 137 L CA -1.030 53.859 54.840 0.081 0.000 0.900 137 L CB 0.533 42.638 42.059 0.076 0.000 1.246 137 L HN -0.197 nan 8.230 nan 0.000 0.524 138 P HA -0.131 nan 4.420 nan 0.000 0.220 138 P C 1.495 178.818 177.300 0.038 0.000 1.148 138 P CA 1.200 64.317 63.100 0.028 0.000 0.803 138 P CB 0.336 32.041 31.700 0.008 0.000 0.782 139 G N -0.658 108.166 108.800 0.040 0.000 2.534 139 G HA2 -0.125 3.859 3.960 0.040 0.000 0.217 139 G HA3 -0.125 3.859 3.960 0.040 0.000 0.217 139 G C 1.453 176.380 174.900 0.045 0.000 1.128 139 G CA 0.455 45.580 45.100 0.040 0.000 0.784 139 G HN 0.238 nan 8.290 nan 0.000 0.542 140 M N 0.077 119.709 119.600 0.052 0.000 2.557 140 M HA 0.274 4.778 4.480 0.040 0.000 0.262 140 M C 2.772 179.102 176.300 0.051 0.000 1.168 140 M CA 0.833 56.162 55.300 0.049 0.000 1.194 140 M CB 0.296 32.931 32.600 0.057 0.000 1.311 140 M HN 0.153 nan 8.290 nan 0.000 0.489 141 A N 0.493 123.373 122.820 0.100 0.000 2.209 141 A HA -0.033 4.311 4.320 0.040 0.000 0.212 141 A C 2.043 179.738 177.584 0.185 0.000 1.158 141 A CA 0.635 52.801 52.037 0.213 0.000 0.742 141 A CB -0.988 18.137 19.000 0.209 0.000 0.790 141 A HN 0.505 nan 8.150 nan 0.000 0.472 142 I N -0.107 120.514 120.570 0.084 0.000 2.399 142 I HA -0.228 3.966 4.170 0.040 0.000 0.254 142 I C 2.265 178.401 176.117 0.031 0.000 1.146 142 I CA 1.387 62.719 61.300 0.054 0.000 1.412 142 I CB -0.182 37.836 38.000 0.030 0.000 1.076 142 I HN 0.329 nan 8.210 nan 0.000 0.432 143 G N -0.264 108.521 108.800 -0.025 0.000 2.475 143 G HA2 -0.324 3.660 3.960 0.040 0.000 0.220 143 G HA3 -0.324 3.660 3.960 0.040 0.000 0.220 143 G C 1.359 176.179 174.900 -0.132 0.000 1.125 143 G CA 1.063 46.094 45.100 -0.115 0.000 0.755 143 G HN 0.510 nan 8.290 nan 0.000 0.565 144 Y N 0.962 121.253 120.300 -0.015 0.000 2.421 144 Y HA 0.033 4.605 4.550 0.038 0.000 0.292 144 Y C 2.306 178.192 175.900 -0.022 0.000 1.136 144 Y CA 0.926 59.013 58.100 -0.023 0.000 1.255 144 Y CB 0.367 38.810 38.460 -0.028 0.000 0.991 144 Y HN 0.088 nan 8.280 nan 0.000 0.552 145 S N -0.441 115.328 115.700 0.114 0.000 2.667 145 S HA 0.081 4.575 4.470 0.040 0.000 0.251 145 S C 0.259 174.879 174.600 0.032 0.000 1.075 145 S CA -0.255 57.983 58.200 0.064 0.000 1.130 145 S CB -0.103 63.125 63.200 0.047 0.000 0.795 145 S HN 0.153 nan 8.310 nan 0.000 0.462 146 S N 1.388 117.103 115.700 0.025 0.000 2.475 146 S HA 0.308 4.802 4.470 0.040 0.000 0.298 146 S C 1.270 175.877 174.600 0.012 0.000 1.119 146 S CA -0.636 57.569 58.200 0.010 0.000 1.085 146 S CB 1.079 64.276 63.200 -0.005 0.000 1.028 146 S HN 0.404 nan 8.310 nan 0.000 0.489 147 S N 4.077 119.782 115.700 0.010 0.000 2.515 147 S HA 0.013 4.507 4.470 0.040 0.000 0.231 147 S C 1.190 175.796 174.600 0.010 0.000 0.987 147 S CA 0.444 58.650 58.200 0.010 0.000 0.936 147 S CB -0.339 62.865 63.200 0.008 0.000 0.766 147 S HN 0.788 nan 8.310 nan 0.000 0.528 148 K N 0.328 120.734 120.400 0.009 0.000 2.439 148 K HA 0.183 4.527 4.320 0.040 0.000 0.197 148 K C 0.317 176.926 176.600 0.015 0.000 1.041 148 K CA 0.048 56.342 56.287 0.012 0.000 0.970 148 K CB -0.246 32.259 32.500 0.009 0.000 0.773 148 K HN 0.376 nan 8.250 nan 0.000 0.479 149 L N 1.165 122.393 121.223 0.010 0.000 2.305 149 L HA 0.153 4.517 4.340 0.040 0.000 0.281 149 L C -0.736 176.138 176.870 0.006 0.000 1.085 149 L CA 0.531 55.375 54.840 0.007 0.000 0.813 149 L CB 1.444 43.505 42.059 0.003 0.000 1.157 149 L HN -0.174 nan 8.230 nan 0.000 0.436 150 T N 6.660 121.218 114.554 0.007 0.000 2.791 150 T HA 0.479 4.853 4.350 0.040 0.000 0.288 150 T C -0.766 173.860 174.700 -0.123 0.000 0.999 150 T CA -0.226 61.846 62.100 -0.047 0.000 0.952 150 T CB 0.858 69.733 68.868 0.012 0.000 0.938 150 T HN 0.554 nan 8.240 nan 0.000 0.444 151 L N 5.124 126.233 121.223 -0.190 0.000 2.295 151 L HA 0.491 4.855 4.340 0.040 0.000 0.285 151 L C -0.612 176.021 176.870 -0.394 0.000 1.035 151 L CA -0.210 54.526 54.840 -0.174 0.000 0.806 151 L CB 0.501 42.542 42.059 -0.030 0.000 1.214 151 L HN 0.627 nan 8.230 nan 0.000 0.426 152 H N 4.170 123.164 119.070 -0.125 0.000 2.524 152 H HA 0.493 5.064 4.556 0.026 0.000 0.353 152 H C -1.056 174.186 175.328 -0.144 0.000 1.136 152 H CA -0.856 55.100 56.048 -0.153 0.000 1.193 152 H CB 2.173 31.750 29.762 -0.308 0.000 1.558 152 H HN 0.360 nan 8.280 nan 0.000 0.515 153 V N 2.340 122.272 119.914 0.030 0.000 2.328 153 V HA 0.601 4.745 4.120 0.040 0.000 0.278 153 V C 0.488 176.585 176.094 0.005 0.000 1.021 153 V CA -0.102 62.195 62.300 -0.005 0.000 0.838 153 V CB 0.968 32.792 31.823 0.002 0.000 0.999 153 V HN 1.054 nan 8.190 nan 0.000 0.447 154 G N 3.576 112.351 108.800 -0.041 0.000 2.349 154 G HA2 0.362 4.346 3.960 0.040 0.000 0.294 154 G HA3 0.362 4.346 3.960 0.040 0.000 0.294 154 G C -1.745 173.131 174.900 -0.040 0.000 1.380 154 G CA -0.807 44.286 45.100 -0.011 0.000 0.811 154 G HN 0.581 nan 8.290 nan 0.000 0.519 155 D N -0.266 120.146 120.400 0.021 0.000 2.371 155 D HA 0.439 5.103 4.640 0.040 0.000 0.256 155 D C 1.590 177.965 176.300 0.124 0.000 1.193 155 D CA 0.848 54.875 54.000 0.045 0.000 0.881 155 D CB 1.106 41.963 40.800 0.095 0.000 1.143 155 D HN 0.602 nan 8.370 nan 0.000 0.473 156 G N 3.207 112.064 108.800 0.095 0.000 2.443 156 G HA2 -0.272 3.712 3.960 0.040 0.000 0.219 156 G HA3 -0.272 3.712 3.960 0.040 0.000 0.219 156 G C 1.195 176.275 174.900 0.301 0.000 1.131 156 G CA 0.181 45.386 45.100 0.176 0.000 0.775 156 G HN 0.599 nan 8.290 nan 0.000 0.547 157 F N 1.402 121.410 119.950 0.097 0.000 2.084 157 F HA -0.018 4.532 4.527 0.039 0.000 0.296 157 F C 2.662 178.562 175.800 0.167 0.000 1.111 157 F CA 1.694 59.791 58.000 0.162 0.000 1.224 157 F CB 0.158 39.186 39.000 0.046 0.000 0.991 157 F HN 0.050 nan 8.300 nan 0.000 0.471 158 E N 0.020 120.442 120.200 0.369 0.000 2.077 158 E HA -0.247 4.127 4.350 0.040 0.000 0.193 158 E C 2.105 178.784 176.600 0.131 0.000 0.989 158 E CA 1.255 57.788 56.400 0.223 0.000 0.800 158 E CB -0.969 28.868 29.700 0.229 0.000 0.746 158 E HN 0.512 nan 8.360 nan 0.000 0.452 159 F N 0.980 120.948 119.950 0.030 0.000 2.171 159 F HA -0.205 4.338 4.527 0.027 0.000 0.300 159 F C 2.369 178.149 175.800 -0.033 0.000 1.090 159 F CA 1.252 59.239 58.000 -0.022 0.000 1.293 159 F CB -0.163 38.815 39.000 -0.038 0.000 1.013 159 F HN -0.020 nan 8.300 nan 0.000 0.486 160 M N 0.874 120.469 119.600 -0.009 0.000 2.149 160 M HA -0.200 4.304 4.480 0.040 0.000 0.261 160 M C 1.985 178.150 176.300 -0.225 0.000 1.064 160 M CA 1.750 56.968 55.300 -0.136 0.000 1.102 160 M CB -0.546 31.994 32.600 -0.101 0.000 1.369 160 M HN 0.019 nan 8.290 nan 0.000 0.408 161 K N -0.590 119.683 120.400 -0.212 0.000 2.160 161 K HA -0.200 4.144 4.320 0.040 0.000 0.206 161 K C 1.760 178.254 176.600 -0.177 0.000 1.047 161 K CA 1.184 57.365 56.287 -0.177 0.000 0.930 161 K CB -0.276 32.151 32.500 -0.121 0.000 0.720 161 K HN 0.434 nan 8.250 nan 0.000 0.450 162 Q N 0.604 120.251 119.800 -0.254 0.000 2.435 162 Q HA 0.008 4.372 4.340 0.040 0.000 0.207 162 Q C -0.310 175.528 176.000 -0.270 0.000 0.956 162 Q CA 0.777 56.417 55.803 -0.271 0.000 0.917 162 Q CB -0.120 28.395 28.738 -0.373 0.000 0.997 162 Q HN 0.378 nan 8.270 nan 0.000 0.497 163 N N 0.615 119.158 118.700 -0.262 0.000 2.284 163 N HA 0.299 5.063 4.740 0.040 0.000 0.300 163 N C -0.972 174.478 175.510 -0.100 0.000 1.047 163 N CA -0.428 52.522 53.050 -0.167 0.000 0.821 163 N CB 1.819 40.264 38.487 -0.069 0.000 1.337 163 N HN -0.166 nan 8.380 nan 0.000 0.482 164 Q N 1.159 120.901 119.800 -0.098 0.000 2.285 164 Q HA 0.176 4.540 4.340 0.040 0.000 0.269 164 Q C -1.401 174.551 176.000 -0.080 0.000 1.030 164 Q CA -0.393 55.367 55.803 -0.072 0.000 0.788 164 Q CB 1.567 30.264 28.738 -0.070 0.000 1.266 164 Q HN 0.761 nan 8.270 nan 0.000 0.438 165 D N 2.048 122.418 120.400 -0.050 0.000 2.708 165 D HA -0.242 4.422 4.640 0.040 0.000 0.236 165 D C -0.211 176.019 176.300 -0.117 0.000 1.146 165 D CA 1.205 55.175 54.000 -0.051 0.000 0.662 165 D CB -0.612 40.160 40.800 -0.045 0.000 1.059 165 D HN 0.631 nan 8.370 nan 0.000 0.428 166 A N -0.696 122.011 122.820 -0.188 0.000 2.211 166 A HA 0.430 4.774 4.320 0.040 0.000 0.208 166 A C 0.277 177.419 177.584 -0.738 0.000 1.250 166 A CA 0.043 51.784 52.037 -0.494 0.000 0.935 166 A CB 0.520 19.112 19.000 -0.680 0.000 0.982 166 A HN 0.173 nan 8.150 nan 0.000 0.490 167 F N -0.294 119.650 119.950 -0.009 0.000 2.551 167 F HA 0.409 4.957 4.527 0.035 0.000 0.316 167 F C 0.402 176.193 175.800 -0.014 0.000 1.089 167 F CA -1.075 56.917 58.000 -0.014 0.000 0.915 167 F CB 1.594 40.587 39.000 -0.011 0.000 1.186 167 F HN -0.048 nan 8.300 nan 0.000 0.456 168 D N 0.818 121.291 120.400 0.123 0.000 2.213 168 D HA 0.063 4.727 4.640 0.040 0.000 0.205 168 D C 0.022 176.319 176.300 -0.005 0.000 0.961 168 D CA 1.381 55.373 54.000 -0.014 0.000 0.853 168 D CB 0.603 41.220 40.800 -0.304 0.000 0.967 168 D HN 0.068 nan 8.370 nan 0.000 0.496 169 V N 1.427 121.350 119.914 0.014 0.000 2.686 169 V HA 0.369 4.513 4.120 0.040 0.000 0.306 169 V C -0.412 175.656 176.094 -0.044 0.000 1.065 169 V CA -0.708 61.583 62.300 -0.015 0.000 0.894 169 V CB 2.795 34.563 31.823 -0.091 0.000 1.004 169 V HN -0.115 nan 8.190 nan 0.000 0.424 170 I N 5.318 125.847 120.570 -0.068 0.000 2.406 170 I HA 0.546 4.740 4.170 0.040 0.000 0.290 170 I C -0.853 175.186 176.117 -0.130 0.000 0.999 170 I CA -0.447 60.764 61.300 -0.149 0.000 1.124 170 I CB 2.009 39.916 38.000 -0.155 0.000 1.289 170 I HN 0.434 nan 8.210 nan 0.000 0.441 171 I N 5.139 125.626 120.570 -0.137 0.000 2.406 171 I HA 0.280 4.474 4.170 0.040 0.000 0.290 171 I C -0.271 175.805 176.117 -0.068 0.000 0.999 171 I CA -0.223 61.012 61.300 -0.109 0.000 1.124 171 I CB 1.981 39.904 38.000 -0.129 0.000 1.289 171 I HN 0.474 nan 8.210 nan 0.000 0.441 172 T N 3.605 118.140 114.554 -0.032 0.000 2.853 172 T HA 0.146 4.520 4.350 0.040 0.000 0.317 172 T C -0.411 174.310 174.700 0.035 0.000 1.059 172 T CA -0.337 61.766 62.100 0.005 0.000 0.954 172 T CB 0.336 69.220 68.868 0.027 0.000 0.994 172 T HN 0.423 nan 8.240 nan 0.000 0.479 173 D N 3.391 123.825 120.400 0.058 0.000 2.499 173 D HA 0.281 4.946 4.640 0.040 0.000 0.225 173 D C 0.095 176.482 176.300 0.145 0.000 1.124 173 D CA -0.441 53.656 54.000 0.161 0.000 0.938 173 D CB 0.133 41.027 40.800 0.156 0.000 1.014 173 D HN 0.460 nan 8.370 nan 0.000 0.517 174 S N 1.439 117.226 115.700 0.145 0.000 2.664 174 S HA 0.647 5.141 4.470 0.040 0.000 0.304 174 S C 0.429 175.113 174.600 0.140 0.000 1.099 174 S CA -0.788 57.481 58.200 0.116 0.000 1.003 174 S CB 1.741 64.988 63.200 0.078 0.000 1.092 174 S HN 0.200 nan 8.310 nan 0.000 0.525 175 S N 0.130 115.901 115.700 0.118 0.000 2.484 175 S HA 0.234 4.728 4.470 0.040 0.000 0.256 175 S C -0.073 174.635 174.600 0.181 0.000 1.223 175 S CA -0.374 57.877 58.200 0.085 0.000 1.002 175 S CB -0.399 62.839 63.200 0.063 0.000 1.043 175 S HN 0.796 nan 8.310 nan 0.000 0.517 176 D N 1.502 121.942 120.400 0.066 0.000 2.377 176 D HA 0.265 4.929 4.640 0.040 0.000 0.245 176 D C -2.377 173.769 176.300 -0.256 0.000 1.196 176 D CA -1.224 52.715 54.000 -0.102 0.000 0.962 176 D CB -0.120 40.649 40.800 -0.052 0.000 1.127 176 D HN 0.285 nan 8.370 nan 0.000 0.471 177 P HA 0.180 nan 4.420 nan 0.000 0.249 177 P C -0.550 176.615 177.300 -0.225 0.000 1.737 177 P CA 0.488 63.220 63.100 -0.612 0.000 1.128 177 P CB -0.027 31.161 31.700 -0.853 0.000 1.942 178 M N 0.650 120.194 119.600 -0.093 0.000 2.471 178 M HA 0.427 4.931 4.480 0.040 0.000 0.284 178 M C 0.672 176.970 176.300 -0.004 0.000 1.203 178 M CA -0.267 54.998 55.300 -0.057 0.000 0.915 178 M CB 2.544 35.104 32.600 -0.067 0.000 1.734 178 M HN 0.387 nan 8.290 nan 0.000 0.485 179 G N 2.621 111.421 108.800 0.000 0.000 2.596 179 G HA2 -0.233 3.751 3.960 0.040 0.000 0.295 179 G HA3 -0.233 3.751 3.960 0.040 0.000 0.295 179 G C -1.806 173.117 174.900 0.039 0.000 1.240 179 G CA 0.234 45.351 45.100 0.027 0.000 0.985 179 G HN 0.529 nan 8.290 nan 0.000 0.555 180 P HA 0.139 nan 4.420 nan 0.000 0.230 180 P C 1.398 178.713 177.300 0.024 0.000 1.158 180 P CA 2.211 65.343 63.100 0.053 0.000 0.769 180 P CB -0.222 31.517 31.700 0.066 0.000 0.807 181 A N -0.144 122.706 122.820 0.051 0.000 2.218 181 A HA -0.015 4.329 4.320 0.040 0.000 0.209 181 A C 2.245 179.926 177.584 0.161 0.000 1.168 181 A CA 0.352 52.447 52.037 0.097 0.000 0.804 181 A CB -0.866 18.239 19.000 0.175 0.000 0.834 181 A HN 0.141 nan 8.150 nan 0.000 0.482 182 E N 0.938 121.192 120.200 0.090 0.000 2.070 182 E HA -0.223 4.151 4.350 0.040 0.000 0.197 182 E C 2.080 178.753 176.600 0.123 0.000 1.004 182 E CA 1.801 58.257 56.400 0.093 0.000 0.805 182 E CB -0.090 29.616 29.700 0.010 0.000 0.744 182 E HN 0.719 nan 8.360 nan 0.000 0.451 183 S N 0.160 115.854 115.700 -0.009 0.000 2.474 183 S HA -0.073 4.421 4.470 0.040 0.000 0.235 183 S C 1.892 176.488 174.600 -0.006 0.000 0.997 183 S CA 0.556 58.701 58.200 -0.092 0.000 0.949 183 S CB -0.356 62.589 63.200 -0.426 0.000 0.766 183 S HN 0.315 nan 8.310 nan 0.000 0.517 184 L N -0.845 120.317 121.223 -0.102 0.000 2.551 184 L HA 0.193 4.557 4.340 0.040 0.000 0.228 184 L C 1.155 177.943 176.870 -0.136 0.000 1.153 184 L CA 0.756 55.303 54.840 -0.489 0.000 0.851 184 L CB -0.472 41.277 42.059 -0.516 0.000 0.959 184 L HN 0.310 nan 8.230 nan 0.000 0.451 185 F N -0.399 119.677 119.950 0.210 0.000 2.678 185 F HA 0.190 4.741 4.527 0.041 0.000 0.305 185 F C 1.044 177.119 175.800 0.458 0.000 1.090 185 F CA -0.272 57.959 58.000 0.385 0.000 1.272 185 F CB 0.298 39.430 39.000 0.221 0.000 1.060 185 F HN -0.163 nan 8.300 nan 0.000 0.576 186 K N 0.831 121.531 120.400 0.500 0.000 2.118 186 K HA 0.094 4.438 4.320 0.040 0.000 0.267 186 K C 1.150 177.839 176.600 0.147 0.000 0.991 186 K CA -0.370 56.076 56.287 0.265 0.000 0.916 186 K CB 1.440 34.057 32.500 0.196 0.000 1.041 186 K HN 0.037 nan 8.250 nan 0.000 0.455 187 E N 1.273 121.169 120.200 -0.507 0.000 2.130 187 E HA -0.252 4.122 4.350 0.040 0.000 0.196 187 E C 1.468 178.046 176.600 -0.037 0.000 0.998 187 E CA 2.079 58.068 56.400 -0.686 0.000 0.806 187 E CB 0.132 29.296 29.700 -0.893 0.000 0.738 187 E HN 0.670 nan 8.360 nan 0.000 0.459 188 S N -0.535 115.215 115.700 0.084 0.000 2.399 188 S HA -0.216 4.278 4.470 0.040 0.000 0.231 188 S C 1.963 176.710 174.600 0.245 0.000 1.022 188 S CA 1.034 59.346 58.200 0.186 0.000 0.983 188 S CB -0.613 62.758 63.200 0.285 0.000 0.803 188 S HN 0.497 nan 8.310 nan 0.000 0.480 189 Y N 1.477 121.943 120.300 0.275 0.000 2.200 189 Y HA -0.035 4.538 4.550 0.038 0.000 0.290 189 Y C 1.999 177.924 175.900 0.042 0.000 1.137 189 Y CA 0.971 59.158 58.100 0.144 0.000 1.163 189 Y CB -0.800 37.832 38.460 0.286 0.000 0.988 189 Y HN 0.209 nan 8.280 nan 0.000 0.518 190 Y N 0.151 120.495 120.300 0.073 0.000 2.224 190 Y HA -0.274 4.301 4.550 0.042 0.000 0.289 190 Y C 2.721 178.673 175.900 0.086 0.000 1.146 190 Y CA 1.934 60.105 58.100 0.117 0.000 1.182 190 Y CB -0.732 37.979 38.460 0.418 0.000 0.983 190 Y HN 0.222 nan 8.280 nan 0.000 0.524 191 Q N 0.570 120.448 119.800 0.130 0.000 2.084 191 Q HA -0.144 4.220 4.340 0.040 0.000 0.202 191 Q C 1.956 177.915 176.000 -0.068 0.000 0.978 191 Q CA 1.652 57.458 55.803 0.005 0.000 0.844 191 Q CB -0.579 28.153 28.738 -0.009 0.000 0.898 191 Q HN 0.558 nan 8.270 nan 0.000 0.426 192 L N -0.639 120.498 121.223 -0.144 0.000 2.017 192 L HA -0.194 4.170 4.340 0.040 0.000 0.208 192 L C 2.563 179.306 176.870 -0.213 0.000 1.073 192 L CA 1.453 56.162 54.840 -0.218 0.000 0.745 192 L CB -0.493 41.359 42.059 -0.345 0.000 0.894 192 L HN 0.336 nan 8.230 nan 0.000 0.432 193 M N -0.367 119.047 119.600 -0.311 0.000 2.108 193 M HA -0.266 4.238 4.480 0.040 0.000 0.261 193 M C 2.413 178.723 176.300 0.018 0.000 1.066 193 M CA 1.770 56.938 55.300 -0.221 0.000 1.107 193 M CB -0.483 31.886 32.600 -0.385 0.000 1.356 193 M HN 0.167 nan 8.290 nan 0.000 0.406 194 K N 0.120 120.599 120.400 0.131 0.000 2.044 194 K HA -0.180 4.164 4.320 0.040 0.000 0.210 194 K C 1.736 178.372 176.600 0.058 0.000 1.049 194 K CA 2.145 58.534 56.287 0.171 0.000 0.927 194 K CB -0.154 32.286 32.500 -0.099 0.000 0.713 194 K HN 0.246 nan 8.250 nan 0.000 0.443 195 T N 0.509 115.057 114.554 -0.010 0.000 2.788 195 T HA -0.096 4.278 4.350 0.040 0.000 0.268 195 T C 1.812 176.509 174.700 -0.005 0.000 1.044 195 T CA 1.278 63.363 62.100 -0.024 0.000 1.139 195 T CB -0.258 68.577 68.868 -0.055 0.000 0.867 195 T HN 0.446 nan 8.240 nan 0.000 0.454 196 A N 0.694 123.516 122.820 0.004 0.000 2.067 196 A HA 0.219 4.563 4.320 0.040 0.000 0.219 196 A C 1.073 178.741 177.584 0.139 0.000 1.158 196 A CA 0.541 52.617 52.037 0.065 0.000 0.661 196 A CB -0.525 18.526 19.000 0.085 0.000 0.801 196 A HN 0.447 nan 8.150 nan 0.000 0.452 197 L N 0.569 121.867 121.223 0.125 0.000 2.417 197 L HA 0.139 4.503 4.340 0.040 0.000 0.268 197 L C 0.554 177.481 176.870 0.096 0.000 1.158 197 L CA -0.455 54.474 54.840 0.148 0.000 0.819 197 L CB 0.749 42.911 42.059 0.172 0.000 1.112 197 L HN 0.263 nan 8.230 nan 0.000 0.458 198 K N 0.440 120.892 120.400 0.088 0.000 2.143 198 K HA -0.045 4.299 4.320 0.040 0.000 0.239 198 K C 1.364 178.012 176.600 0.079 0.000 1.048 198 K CA 0.342 56.665 56.287 0.060 0.000 0.867 198 K CB 0.450 32.982 32.500 0.054 0.000 1.088 198 K HN 0.653 nan 8.250 nan 0.000 0.510 199 E N 0.280 120.513 120.200 0.056 0.000 2.160 199 E HA -0.186 4.188 4.350 0.040 0.000 0.195 199 E C 0.512 177.150 176.600 0.064 0.000 0.991 199 E CA 1.774 58.204 56.400 0.051 0.000 0.810 199 E CB -0.673 29.044 29.700 0.028 0.000 0.742 199 E HN 0.775 nan 8.360 nan 0.000 0.466 200 D N -0.343 120.099 120.400 0.070 0.000 2.538 200 D HA 0.276 4.940 4.640 0.040 0.000 0.231 200 D C 0.745 177.106 176.300 0.102 0.000 1.229 200 D CA 0.055 54.081 54.000 0.043 0.000 0.828 200 D CB -0.040 40.744 40.800 -0.027 0.000 1.035 200 D HN 0.400 nan 8.370 nan 0.000 0.495 201 G N 0.239 109.144 108.800 0.175 0.000 2.569 201 G HA2 0.477 4.461 3.960 0.040 0.000 0.249 201 G HA3 0.477 4.461 3.960 0.040 0.000 0.249 201 G C 0.131 175.164 174.900 0.222 0.000 1.216 201 G CA -0.235 45.010 45.100 0.241 0.000 0.845 201 G HN 0.324 nan 8.290 nan 0.000 0.568 202 V N -0.559 119.502 119.914 0.245 0.000 2.914 202 V HA 0.884 5.028 4.120 0.040 0.000 0.314 202 V C -0.478 175.681 176.094 0.108 0.000 1.084 202 V CA -1.150 61.279 62.300 0.216 0.000 0.963 202 V CB 1.436 33.457 31.823 0.330 0.000 1.025 202 V HN 1.083 nan 8.190 nan 0.000 0.432 203 L N 1.534 122.775 121.223 0.029 0.000 2.371 203 L HA 1.015 5.379 4.340 0.040 0.000 0.262 203 L C -0.594 176.223 176.870 -0.088 0.000 1.006 203 L CA -0.580 54.223 54.840 -0.062 0.000 0.818 203 L CB 1.478 43.455 42.059 -0.136 0.000 1.354 203 L HN 1.004 nan 8.230 nan 0.000 0.415 204 C N 2.092 121.335 119.300 -0.095 0.000 2.446 204 C HA 0.885 5.369 4.460 0.040 0.000 0.329 204 C C -0.488 174.482 174.990 -0.034 0.000 1.166 204 C CA -0.314 58.645 59.018 -0.097 0.000 1.341 204 C CB 0.011 27.653 27.740 -0.163 0.000 1.970 204 C HN 1.062 nan 8.230 nan 0.000 0.452 205 C N 4.646 123.979 119.300 0.055 0.000 2.561 205 C HA 0.500 4.984 4.460 0.040 0.000 0.319 205 C C -0.123 174.981 174.990 0.190 0.000 1.198 205 C CA -0.446 58.627 59.018 0.092 0.000 1.665 205 C CB 1.600 29.397 27.740 0.095 0.000 2.258 205 C HN 0.850 nan 8.230 nan 0.000 0.493 206 Q N 1.070 120.984 119.800 0.190 0.000 2.247 206 Q HA 0.156 4.520 4.340 0.040 0.000 0.288 206 Q C 0.702 176.822 176.000 0.201 0.000 1.079 206 Q CA 0.606 56.544 55.803 0.224 0.000 0.932 206 Q CB 0.780 29.698 28.738 0.300 0.000 1.133 206 Q HN 1.084 nan 8.270 nan 0.000 0.377 207 G N 3.689 112.572 108.800 0.139 0.000 3.735 207 G HA2 0.146 4.130 3.960 0.040 0.000 0.283 207 G HA3 0.146 4.130 3.960 0.040 0.000 0.283 207 G C -0.412 174.666 174.900 0.296 0.000 1.007 207 G CA -0.198 45.061 45.100 0.264 0.000 0.821 207 G HN 0.683 nan 8.290 nan 0.000 0.505 208 E N -1.437 118.888 120.200 0.207 0.000 8.957 208 E HA -0.220 4.154 4.350 0.040 0.000 0.219 208 E C -0.408 176.374 176.600 0.304 0.000 1.448 208 E CA 0.642 57.180 56.400 0.230 0.000 2.519 208 E CB -1.169 28.635 29.700 0.173 0.000 1.189 208 E HN 0.324 nan 8.360 nan 0.000 0.444 209 C N 1.799 121.348 119.300 0.415 0.000 2.295 209 C HA 0.290 4.774 4.460 0.040 0.000 0.331 209 C C 2.069 177.143 174.990 0.140 0.000 1.280 209 C CA 0.375 59.531 59.018 0.231 0.000 1.746 209 C CB -0.184 27.617 27.740 0.102 0.000 2.328 209 C HN 0.608 nan 8.230 nan 0.000 0.521 210 Q N 2.493 122.376 119.800 0.137 0.000 2.364 210 Q HA -0.129 4.235 4.340 0.040 0.000 0.207 210 Q C 0.731 176.766 176.000 0.059 0.000 0.970 210 Q CA 1.629 57.420 55.803 -0.021 0.000 0.888 210 Q CB -0.043 28.583 28.738 -0.187 0.000 0.951 210 Q HN 0.929 nan 8.270 nan 0.000 0.469 211 W N 0.241 121.576 121.300 0.058 0.000 3.290 211 W HA 0.343 5.027 4.660 0.040 0.000 0.287 211 W C 1.201 177.652 176.519 -0.113 0.000 1.288 211 W CA 0.062 57.430 57.345 0.038 0.000 1.725 211 W CB 0.572 30.041 29.460 0.015 0.000 1.103 211 W HN 0.102 nan 8.180 nan 0.000 0.670 212 L N -2.848 118.349 121.223 -0.044 0.000 2.860 212 L HA 0.175 4.539 4.340 0.040 0.000 0.251 212 L C 0.370 177.032 176.870 -0.347 0.000 1.041 212 L CA 0.385 55.032 54.840 -0.321 0.000 0.985 212 L CB 0.280 41.904 42.059 -0.725 0.000 1.656 212 L HN -0.124 nan 8.230 nan 0.000 0.526 213 H N -0.900 118.215 119.070 0.075 0.000 2.549 213 H HA 0.167 4.748 4.556 0.041 0.000 0.253 213 H C 1.119 176.438 175.328 -0.016 0.000 1.170 213 H CA -0.381 55.688 56.048 0.035 0.000 0.943 213 H CB 1.090 30.878 29.762 0.045 0.000 1.849 213 H HN -0.031 nan 8.280 nan 0.000 0.603 214 L N 0.925 122.168 121.223 0.032 0.000 2.127 214 L HA -0.160 4.205 4.340 0.040 0.000 0.211 214 L C 1.422 178.273 176.870 -0.032 0.000 1.089 214 L CA 1.672 56.491 54.840 -0.035 0.000 0.757 214 L CB -0.243 41.804 42.059 -0.020 0.000 0.899 214 L HN 0.367 nan 8.230 nan 0.000 0.434 215 D N -0.821 119.584 120.400 0.007 0.000 2.087 215 D HA -0.239 4.425 4.640 0.040 0.000 0.192 215 D C 2.163 178.467 176.300 0.006 0.000 0.993 215 D CA 1.648 55.652 54.000 0.008 0.000 0.828 215 D CB -0.377 40.438 40.800 0.026 0.000 0.968 215 D HN 0.280 nan 8.370 nan 0.000 0.448 216 L N 0.936 122.178 121.223 0.032 0.000 2.012 216 L HA -0.142 4.222 4.340 0.040 0.000 0.210 216 L C 2.254 179.115 176.870 -0.014 0.000 1.073 216 L CA 1.362 56.220 54.840 0.030 0.000 0.748 216 L CB -0.516 41.565 42.059 0.037 0.000 0.891 216 L HN 0.035 nan 8.230 nan 0.000 0.431 217 I N -0.531 120.014 120.570 -0.043 0.000 2.163 217 I HA -0.358 3.836 4.170 0.040 0.000 0.243 217 I C 2.472 178.485 176.117 -0.175 0.000 1.085 217 I CA 1.656 62.870 61.300 -0.144 0.000 1.347 217 I CB -0.472 37.334 38.000 -0.323 0.000 1.044 217 I HN 0.270 nan 8.210 nan 0.000 0.408 218 K N 0.585 120.901 120.400 -0.139 0.000 2.057 218 K HA -0.188 4.156 4.320 0.040 0.000 0.207 218 K C 2.408 178.935 176.600 -0.123 0.000 1.049 218 K CA 1.773 57.988 56.287 -0.120 0.000 0.931 218 K CB -0.367 32.086 32.500 -0.078 0.000 0.714 218 K HN 0.464 nan 8.250 nan 0.000 0.440 219 E N 1.492 121.634 120.200 -0.097 0.000 2.072 219 E HA -0.145 4.229 4.350 0.040 0.000 0.191 219 E C 1.829 178.239 176.600 -0.317 0.000 0.985 219 E CA 1.481 57.836 56.400 -0.075 0.000 0.801 219 E CB -0.625 29.098 29.700 0.038 0.000 0.750 219 E HN 0.287 nan 8.360 nan 0.000 0.452 220 M N -0.851 118.465 119.600 -0.473 0.000 2.117 220 M HA -0.076 4.428 4.480 0.040 0.000 0.262 220 M C 2.666 178.367 176.300 -0.998 0.000 1.065 220 M CA 1.894 56.514 55.300 -1.133 0.000 1.114 220 M CB -0.154 32.114 32.600 -0.554 0.000 1.361 220 M HN 0.264 nan 8.290 nan 0.000 0.408 221 R N -0.096 120.127 120.500 -0.461 0.000 2.083 221 R HA -0.187 4.177 4.340 0.040 0.000 0.237 221 R C 2.411 178.595 176.300 -0.193 0.000 1.137 221 R CA 2.221 58.168 56.100 -0.256 0.000 0.951 221 R CB -0.205 30.007 30.300 -0.146 0.000 0.851 221 R HN 0.256 nan 8.270 nan 0.000 0.434 222 Q N -0.194 119.504 119.800 -0.171 0.000 2.030 222 Q HA -0.196 4.168 4.340 0.040 0.000 0.204 222 Q C 2.012 178.022 176.000 0.016 0.000 0.986 222 Q CA 2.032 57.804 55.803 -0.052 0.000 0.843 222 Q CB -0.784 27.949 28.738 -0.008 0.000 0.904 222 Q HN 0.756 nan 8.270 nan 0.000 0.420 223 F N -0.909 119.052 119.950 0.018 0.000 2.234 223 F HA -0.022 4.529 4.527 0.040 0.000 0.299 223 F C 2.293 178.127 175.800 0.057 0.000 1.087 223 F CA 0.340 58.357 58.000 0.028 0.000 1.340 223 F CB -1.353 37.663 39.000 0.026 0.000 1.031 223 F HN 0.188 nan 8.300 nan 0.000 0.500 224 C N 0.739 120.070 119.300 0.052 0.000 2.450 224 C HA -0.094 4.390 4.460 0.040 0.000 0.279 224 C C 2.712 177.882 174.990 0.301 0.000 1.335 224 C CA 0.959 60.136 59.018 0.265 0.000 1.749 224 C CB -1.323 26.457 27.740 0.066 0.000 1.963 224 C HN 0.594 nan 8.230 nan 0.000 0.501 225 Q N 0.938 120.830 119.800 0.154 0.000 2.224 225 Q HA -0.123 4.241 4.340 0.040 0.000 0.203 225 Q C 2.220 178.296 176.000 0.127 0.000 0.970 225 Q CA 1.744 57.633 55.803 0.143 0.000 0.865 225 Q CB -0.116 28.674 28.738 0.085 0.000 0.922 225 Q HN 0.842 nan 8.270 nan 0.000 0.445 226 S N -0.625 115.149 115.700 0.124 0.000 2.561 226 S HA 0.037 4.531 4.470 0.040 0.000 0.225 226 S C 1.571 176.191 174.600 0.035 0.000 0.977 226 S CA 0.406 58.656 58.200 0.083 0.000 0.926 226 S CB 0.093 63.347 63.200 0.090 0.000 0.769 226 S HN 0.261 nan 8.310 nan 0.000 0.533 227 L N -1.444 119.793 121.223 0.024 0.000 2.577 227 L HA 0.499 4.864 4.340 0.040 0.000 0.225 227 L C -0.402 176.188 176.870 -0.467 0.000 1.053 227 L CA 0.164 54.848 54.840 -0.260 0.000 0.866 227 L CB 0.264 42.086 42.059 -0.396 0.000 1.132 227 L HN 0.212 nan 8.230 nan 0.000 0.486 228 F N -0.368 119.648 119.950 0.109 0.000 2.551 228 F HA 0.395 4.945 4.527 0.039 0.000 0.316 228 F C -1.548 174.306 175.800 0.091 0.000 1.089 228 F CA -1.957 56.108 58.000 0.107 0.000 0.915 228 F CB 0.769 39.856 39.000 0.146 0.000 1.186 228 F HN -0.302 nan 8.300 nan 0.000 0.456 229 P HA -0.079 nan 4.420 nan 0.000 0.218 229 P C -0.041 177.357 177.300 0.163 0.000 1.149 229 P CA 1.187 64.381 63.100 0.156 0.000 0.817 229 P CB 0.612 32.377 31.700 0.109 0.000 0.785 230 V N 0.604 120.648 119.914 0.217 0.000 2.525 230 V HA 0.308 4.452 4.120 0.040 0.000 0.299 230 V C -0.278 175.996 176.094 0.300 0.000 1.034 230 V CA -0.716 61.710 62.300 0.210 0.000 0.863 230 V CB 2.664 34.561 31.823 0.124 0.000 0.999 230 V HN -0.288 nan 8.190 nan 0.000 0.423 231 V N 3.593 123.662 119.914 0.259 0.000 2.638 231 V HA 0.964 5.108 4.120 0.040 0.000 0.306 231 V C 0.038 176.259 176.094 0.211 0.000 1.052 231 V CA -0.267 62.155 62.300 0.203 0.000 0.885 231 V CB 1.827 33.734 31.823 0.140 0.000 0.999 231 V HN 1.063 nan 8.190 nan 0.000 0.424 232 A N 3.745 126.663 122.820 0.163 0.000 2.566 232 A HA 0.920 5.264 4.320 0.040 0.000 0.292 232 A C -2.109 175.595 177.584 0.200 0.000 1.112 232 A CA -0.626 51.554 52.037 0.237 0.000 0.707 232 A CB 1.976 21.215 19.000 0.399 0.000 1.302 232 A HN 1.008 nan 8.150 nan 0.000 0.409 233 Y N 0.277 120.650 120.300 0.121 0.000 2.373 233 Y HA 0.662 5.235 4.550 0.040 0.000 0.336 233 Y C -0.245 175.599 175.900 -0.094 0.000 0.979 233 Y CA -0.184 57.922 58.100 0.011 0.000 1.080 233 Y CB 1.625 40.086 38.460 0.001 0.000 1.190 233 Y HN 1.140 nan 8.280 nan 0.000 0.446 234 A N 5.524 127.841 122.820 -0.840 0.000 2.469 234 A HA 0.785 5.129 4.320 0.040 0.000 0.299 234 A C -2.092 175.121 177.584 -0.619 0.000 1.098 234 A CA -0.636 50.865 52.037 -0.893 0.000 0.737 234 A CB 1.079 19.253 19.000 -1.375 0.000 1.312 234 A HN 0.953 nan 8.150 nan 0.000 0.414 235 Y N -1.111 118.925 120.300 -0.440 0.000 2.605 235 Y HA 0.732 5.306 4.550 0.040 0.000 0.343 235 Y C -0.298 175.627 175.900 0.041 0.000 1.036 235 Y CA -1.282 56.684 58.100 -0.224 0.000 1.065 235 Y CB 1.036 39.415 38.460 -0.135 0.000 1.288 235 Y HN 1.165 nan 8.280 nan 0.000 0.481 236 C N 0.145 119.462 119.300 0.030 0.000 2.889 236 C HA 0.896 5.380 4.460 0.040 0.000 0.307 236 C C 0.042 175.101 174.990 0.115 0.000 1.251 236 C CA -0.227 58.788 59.018 -0.005 0.000 1.593 236 C CB 1.232 28.949 27.740 -0.039 0.000 2.104 236 C HN 1.178 nan 8.230 nan 0.000 0.476 237 T N 0.004 114.653 114.554 0.158 0.000 2.845 237 T HA 0.648 5.022 4.350 0.040 0.000 0.288 237 T C -0.666 174.052 174.700 0.030 0.000 0.980 237 T CA -0.317 61.886 62.100 0.173 0.000 1.071 237 T CB 0.985 69.992 68.868 0.230 0.000 0.941 237 T HN 1.464 nan 8.240 nan 0.000 0.487 238 I N 3.888 124.452 120.570 -0.011 0.000 2.622 238 I HA 0.352 4.546 4.170 0.040 0.000 0.283 238 I C -2.592 173.455 176.117 -0.117 0.000 1.202 238 I CA -2.370 58.840 61.300 -0.150 0.000 1.075 238 I CB 2.343 40.151 38.000 -0.320 0.000 1.274 238 I HN 0.359 nan 8.210 nan 0.000 0.450 239 P HA -0.152 nan 4.420 nan 0.000 0.216 239 P C 1.169 178.407 177.300 -0.104 0.000 1.150 239 P CA 1.846 64.933 63.100 -0.023 0.000 0.843 239 P CB 0.000 31.761 31.700 0.101 0.000 0.787 240 T N -6.148 108.291 114.554 -0.191 0.000 3.188 240 T HA 0.075 4.449 4.350 0.040 0.000 0.250 240 T C 0.280 174.909 174.700 -0.117 0.000 1.077 240 T CA -0.172 61.796 62.100 -0.220 0.000 0.967 240 T CB -0.673 68.018 68.868 -0.295 0.000 1.006 240 T HN -0.151 nan 8.240 nan 0.000 0.552 241 Y N 1.727 121.918 120.300 -0.181 0.000 2.403 241 Y HA 0.518 5.092 4.550 0.040 0.000 0.323 241 Y C -2.430 173.282 175.900 -0.314 0.000 1.226 241 Y CA -3.764 54.188 58.100 -0.247 0.000 1.235 241 Y CB 0.425 38.758 38.460 -0.212 0.000 1.248 241 Y HN -0.021 nan 8.280 nan 0.000 0.489 242 P HA 0.039 nan 4.420 nan 0.000 0.264 242 P C 0.152 177.277 177.300 -0.292 0.000 1.193 242 P CA 1.009 63.762 63.100 -0.579 0.000 0.763 242 P CB 0.523 31.409 31.700 -1.357 0.000 0.810 243 S N 2.184 117.746 115.700 -0.230 0.000 3.261 243 S HA -0.184 4.310 4.470 0.040 0.000 0.287 243 S C 1.255 175.771 174.600 -0.139 0.000 1.281 243 S CA 1.378 59.470 58.200 -0.180 0.000 1.053 243 S CB -2.059 61.054 63.200 -0.146 0.000 1.251 243 S HN 1.065 nan 8.310 nan 0.000 0.659 244 G N 0.305 109.052 108.800 -0.089 0.000 2.143 244 G HA2 -0.266 3.718 3.960 0.040 0.000 0.249 244 G HA3 -0.266 3.718 3.960 0.040 0.000 0.249 244 G C -0.330 174.595 174.900 0.041 0.000 0.981 244 G CA 1.179 46.257 45.100 -0.036 0.000 0.665 244 G HN 1.390 nan 8.290 nan 0.000 0.528 245 Q N -1.553 118.298 119.800 0.085 0.000 2.633 245 Q HA 0.835 5.199 4.340 0.040 0.000 0.289 245 Q C -1.259 174.852 176.000 0.185 0.000 0.940 245 Q CA -1.203 54.709 55.803 0.180 0.000 0.785 245 Q CB 1.830 30.747 28.738 0.299 0.000 1.467 245 Q HN 0.686 nan 8.270 nan 0.000 0.401 246 I N -0.372 120.306 120.570 0.180 0.000 3.004 246 I HA 0.763 4.957 4.170 0.040 0.000 0.305 246 I C -0.922 175.090 176.117 -0.175 0.000 1.312 246 I CA -0.767 60.569 61.300 0.060 0.000 0.992 246 I CB 2.494 40.532 38.000 0.064 0.000 1.282 246 I HN 0.901 nan 8.210 nan 0.000 0.449 247 G N 2.523 111.144 108.800 -0.299 0.000 2.932 247 G HA2 0.759 4.743 3.960 0.040 0.000 0.283 247 G HA3 0.759 4.743 3.960 0.040 0.000 0.283 247 G C -1.904 172.383 174.900 -1.022 0.000 1.336 247 G CA -0.416 44.290 45.100 -0.657 0.000 1.056 247 G HN 0.325 nan 8.290 nan 0.000 0.522 248 F N -0.706 119.030 119.950 -0.356 0.000 2.573 248 F HA 0.442 4.992 4.527 0.040 0.000 0.316 248 F C 0.017 175.717 175.800 -0.168 0.000 1.148 248 F CA -0.867 57.007 58.000 -0.210 0.000 0.940 248 F CB 2.551 41.374 39.000 -0.295 0.000 1.214 248 F HN 0.383 nan 8.300 nan 0.000 0.448 249 M N 4.888 124.578 119.600 0.150 0.000 2.188 249 M HA 0.557 5.061 4.480 0.040 0.000 0.354 249 M C -1.795 174.490 176.300 -0.026 0.000 1.342 249 M CA 0.089 55.453 55.300 0.108 0.000 1.117 249 M CB 0.163 32.859 32.600 0.160 0.000 1.670 249 M HN 0.548 nan 8.290 nan 0.000 0.466 250 L N 5.494 126.610 121.223 -0.178 0.000 2.385 250 L HA 0.664 5.028 4.340 0.040 0.000 0.273 250 L C -1.303 175.336 176.870 -0.385 0.000 0.990 250 L CA -0.475 54.072 54.840 -0.489 0.000 0.821 250 L CB 1.994 43.386 42.059 -1.111 0.000 1.279 250 L HN 0.774 nan 8.230 nan 0.000 0.412 251 C N 1.134 120.294 119.300 -0.234 0.000 2.797 251 C HA 0.777 5.261 4.460 0.040 0.000 0.306 251 C C -0.065 174.967 174.990 0.070 0.000 1.207 251 C CA -0.741 58.165 59.018 -0.186 0.000 1.507 251 C CB 2.012 29.182 27.740 -0.950 0.000 2.028 251 C HN 0.778 nan 8.230 nan 0.000 0.475 252 S N 0.346 116.163 115.700 0.194 0.000 2.541 252 S HA 0.448 4.942 4.470 0.040 0.000 0.280 252 S C 0.183 174.956 174.600 0.288 0.000 1.112 252 S CA -0.563 57.760 58.200 0.204 0.000 0.925 252 S CB 1.076 64.306 63.200 0.050 0.000 1.067 252 S HN 0.752 nan 8.310 nan 0.000 0.479 253 K N 1.656 122.230 120.400 0.291 0.000 2.426 253 K HA 0.139 4.483 4.320 0.040 0.000 0.193 253 K C 0.220 176.895 176.600 0.126 0.000 1.028 253 K CA 0.049 56.497 56.287 0.268 0.000 1.047 253 K CB 0.033 32.674 32.500 0.235 0.000 0.821 253 K HN 0.351 nan 8.250 nan 0.000 0.513 254 N N 1.806 120.544 118.700 0.063 0.000 2.406 254 N HA 0.057 4.822 4.740 0.040 0.000 0.251 254 N C -1.935 173.564 175.510 -0.019 0.000 1.069 254 N CA -2.196 50.849 53.050 -0.008 0.000 0.947 254 N CB 1.228 39.667 38.487 -0.080 0.000 1.111 254 N HN -0.113 nan 8.380 nan 0.000 0.497 255 P HA -0.041 nan 4.420 nan 0.000 0.225 255 P C 0.483 177.760 177.300 -0.038 0.000 1.148 255 P CA 0.831 63.929 63.100 -0.002 0.000 0.779 255 P CB 0.425 32.128 31.700 0.007 0.000 0.780 256 S N -1.274 114.387 115.700 -0.064 0.000 2.528 256 S HA 0.022 4.516 4.470 0.040 0.000 0.219 256 S C 0.858 175.376 174.600 -0.136 0.000 0.985 256 S CA 0.339 58.488 58.200 -0.085 0.000 0.914 256 S CB -0.730 62.422 63.200 -0.079 0.000 0.776 256 S HN 0.226 nan 8.310 nan 0.000 0.526 257 T N 4.082 118.521 114.554 -0.192 0.000 2.902 257 T HA 0.088 4.462 4.350 0.040 0.000 0.301 257 T C 0.054 174.548 174.700 -0.343 0.000 1.012 257 T CA 0.069 61.965 62.100 -0.341 0.000 1.151 257 T CB 0.116 68.663 68.868 -0.535 0.000 0.946 257 T HN 0.142 nan 8.240 nan 0.000 0.542 258 N N 2.365 120.868 118.700 -0.329 0.000 2.626 258 N HA 0.241 5.005 4.740 0.040 0.000 0.249 258 N C 0.155 175.514 175.510 -0.252 0.000 1.021 258 N CA -0.926 51.982 53.050 -0.236 0.000 0.886 258 N CB 0.139 38.538 38.487 -0.147 0.000 1.149 258 N HN 0.331 nan 8.380 nan 0.000 0.517 259 F N 1.663 121.530 119.950 -0.138 0.000 2.171 259 F HA -0.075 4.476 4.527 0.039 0.000 0.300 259 F C 2.050 177.525 175.800 -0.541 0.000 1.090 259 F CA 1.050 58.938 58.000 -0.187 0.000 1.293 259 F CB -0.030 38.928 39.000 -0.070 0.000 1.013 259 F HN 0.516 nan 8.300 nan 0.000 0.486 260 Q N -0.302 119.135 119.800 -0.605 0.000 2.224 260 Q HA -0.133 4.231 4.340 0.040 0.000 0.203 260 Q C 0.455 176.335 176.000 -0.199 0.000 0.970 260 Q CA 0.895 56.271 55.803 -0.713 0.000 0.865 260 Q CB -0.095 28.410 28.738 -0.390 0.000 0.922 260 Q HN 0.115 nan 8.270 nan 0.000 0.445 261 E N 1.000 121.115 120.200 -0.142 0.000 2.149 261 E HA 0.201 4.576 4.350 0.040 0.000 0.255 261 E C -2.608 173.900 176.600 -0.154 0.000 0.888 261 E CA -3.177 53.156 56.400 -0.111 0.000 0.742 261 E CB 0.839 30.485 29.700 -0.091 0.000 1.164 261 E HN -0.124 nan 8.360 nan 0.000 0.422 262 P HA -0.082 nan 4.420 nan 0.000 0.262 262 P C 0.787 178.000 177.300 -0.145 0.000 1.199 262 P CA 0.099 62.994 63.100 -0.341 0.000 0.763 262 P CB 1.423 32.779 31.700 -0.573 0.000 0.790 263 V N 3.362 123.223 119.914 -0.089 0.000 2.759 263 V HA -0.144 4.000 4.120 0.040 0.000 0.256 263 V C 1.088 177.165 176.094 -0.028 0.000 1.080 263 V CA 1.778 64.041 62.300 -0.062 0.000 1.101 263 V CB -0.461 31.320 31.823 -0.071 0.000 0.698 263 V HN 0.514 nan 8.190 nan 0.000 0.477 264 Q N 2.210 122.008 119.800 -0.004 0.000 2.626 264 Q HA 0.323 4.687 4.340 0.040 0.000 0.239 264 Q C -2.474 173.540 176.000 0.023 0.000 1.101 264 Q CA -1.912 53.908 55.803 0.028 0.000 0.918 264 Q CB 1.220 30.008 28.738 0.083 0.000 1.151 264 Q HN 0.426 nan 8.270 nan 0.000 0.531 265 P HA 0.085 nan 4.420 nan 0.000 0.272 265 P C -0.554 176.761 177.300 0.025 0.000 1.223 265 P CA 0.013 63.108 63.100 -0.008 0.000 0.784 265 P CB 1.145 32.828 31.700 -0.029 0.000 0.923 266 L N 1.502 122.750 121.223 0.042 0.000 2.329 266 L HA 0.395 4.759 4.340 0.040 0.000 0.279 266 L C 1.271 178.149 176.870 0.012 0.000 1.014 266 L CA -0.749 54.116 54.840 0.043 0.000 0.814 266 L CB 1.775 43.895 42.059 0.101 0.000 1.257 266 L HN 0.415 nan 8.230 nan 0.000 0.424 267 T N -1.814 112.741 114.554 0.001 0.000 2.828 267 T HA 0.059 4.433 4.350 0.040 0.000 0.290 267 T C 0.706 175.401 174.700 -0.008 0.000 1.019 267 T CA -0.467 61.628 62.100 -0.008 0.000 1.031 267 T CB 1.474 70.335 68.868 -0.011 0.000 1.001 267 T HN 0.583 nan 8.240 nan 0.000 0.531 268 Q N 0.237 120.029 119.800 -0.014 0.000 2.135 268 Q HA -0.193 4.171 4.340 0.040 0.000 0.204 268 Q C 2.365 178.356 176.000 -0.014 0.000 0.981 268 Q CA 2.114 57.908 55.803 -0.016 0.000 0.856 268 Q CB -0.572 28.154 28.738 -0.020 0.000 0.902 268 Q HN 0.892 nan 8.270 nan 0.000 0.425 269 Q N -0.590 119.202 119.800 -0.015 0.000 2.084 269 Q HA -0.236 4.129 4.340 0.040 0.000 0.202 269 Q C 2.100 178.089 176.000 -0.017 0.000 0.978 269 Q CA 1.739 57.533 55.803 -0.016 0.000 0.844 269 Q CB -0.040 28.689 28.738 -0.016 0.000 0.898 269 Q HN 0.582 nan 8.270 nan 0.000 0.426 270 Q N -0.577 119.213 119.800 -0.016 0.000 2.084 270 Q HA -0.145 4.219 4.340 0.040 0.000 0.202 270 Q C 2.196 178.187 176.000 -0.014 0.000 0.978 270 Q CA 1.675 57.464 55.803 -0.023 0.000 0.844 270 Q CB 0.047 28.770 28.738 -0.025 0.000 0.898 270 Q HN 0.275 nan 8.270 nan 0.000 0.426 271 V N 0.996 120.913 119.914 0.005 0.000 2.332 271 V HA -0.309 3.835 4.120 0.040 0.000 0.248 271 V C 2.266 178.360 176.094 0.000 0.000 1.055 271 V CA 1.892 64.204 62.300 0.021 0.000 1.038 271 V CB -0.999 30.836 31.823 0.021 0.000 0.651 271 V HN 0.409 nan 8.190 nan 0.000 0.450 272 A N -0.818 121.994 122.820 -0.012 0.000 1.877 272 A HA -0.285 4.059 4.320 0.040 0.000 0.216 272 A C 2.178 179.750 177.584 -0.021 0.000 1.186 272 A CA 1.926 53.951 52.037 -0.019 0.000 0.620 272 A CB -0.521 18.467 19.000 -0.021 0.000 0.822 272 A HN 0.610 nan 8.150 nan 0.000 0.443 273 Q N -1.002 118.785 119.800 -0.022 0.000 2.135 273 Q HA -0.099 4.265 4.340 0.040 0.000 0.204 273 Q C 1.900 177.883 176.000 -0.029 0.000 0.981 273 Q CA 1.744 57.531 55.803 -0.026 0.000 0.856 273 Q CB -0.255 28.465 28.738 -0.030 0.000 0.902 273 Q HN 0.721 nan 8.270 nan 0.000 0.425 274 M N 0.026 119.608 119.600 -0.030 0.000 2.618 274 M HA -0.025 4.479 4.480 0.040 0.000 0.240 274 M C -0.272 176.021 176.300 -0.012 0.000 1.123 274 M CA 0.385 55.668 55.300 -0.028 0.000 1.060 274 M CB 0.642 33.219 32.600 -0.038 0.000 1.535 274 M HN 0.025 nan 8.290 nan 0.000 0.507 275 Q N 0.040 119.831 119.800 -0.016 0.000 2.481 275 Q HA -0.170 4.194 4.340 0.040 0.000 0.272 275 Q C -0.616 175.368 176.000 -0.027 0.000 1.157 275 Q CA 0.787 56.575 55.803 -0.026 0.000 0.935 275 Q CB -2.580 26.142 28.738 -0.027 0.000 1.338 275 Q HN 0.556 nan 8.270 nan 0.000 0.494 276 L N 0.244 121.468 121.223 0.002 0.000 2.453 276 L HA 0.035 4.399 4.340 0.040 0.000 0.272 276 L C 1.625 178.481 176.870 -0.023 0.000 1.182 276 L CA 0.568 55.431 54.840 0.039 0.000 0.858 276 L CB 0.348 42.479 42.059 0.120 0.000 1.120 276 L HN 0.068 nan 8.230 nan 0.000 0.474 277 K N 1.766 122.131 120.400 -0.058 0.000 2.391 277 K HA 0.048 4.392 4.320 0.040 0.000 0.197 277 K C 0.428 177.025 176.600 -0.006 0.000 1.087 277 K CA 0.246 56.375 56.287 -0.264 0.000 1.012 277 K CB 0.723 32.674 32.500 -0.916 0.000 0.925 277 K HN 0.540 nan 8.250 nan 0.000 0.547 278 Y N -0.764 119.612 120.300 0.128 0.000 2.921 278 Y HA 0.167 4.741 4.550 0.041 0.000 0.246 278 Y C -0.093 175.898 175.900 0.151 0.000 1.030 278 Y CA -0.665 57.573 58.100 0.230 0.000 1.338 278 Y CB 0.475 39.167 38.460 0.388 0.000 1.493 278 Y HN -0.110 nan 8.280 nan 0.000 0.452 279 Y N 3.993 124.483 120.300 0.317 0.000 2.511 279 Y HA 0.278 4.853 4.550 0.041 0.000 0.332 279 Y C -0.398 175.551 175.900 0.082 0.000 1.177 279 Y CA 0.378 58.599 58.100 0.202 0.000 1.422 279 Y CB 0.166 38.735 38.460 0.180 0.000 1.271 279 Y HN 0.472 nan 8.280 nan 0.000 0.550 280 N N 0.324 118.667 118.700 -0.596 0.000 3.020 280 N HA 0.246 5.010 4.740 0.040 0.000 0.248 280 N C -0.525 174.596 175.510 -0.647 0.000 1.480 280 N CA -0.434 52.352 53.050 -0.440 0.000 0.874 280 N CB 0.958 39.339 38.487 -0.178 0.000 1.433 280 N HN 0.317 nan 8.380 nan 0.000 0.530 281 S N -0.750 114.773 115.700 -0.294 0.000 2.402 281 S HA -0.088 4.406 4.470 0.040 0.000 0.229 281 S C 0.587 175.117 174.600 -0.117 0.000 1.021 281 S CA 1.053 59.143 58.200 -0.183 0.000 0.974 281 S CB -0.442 62.707 63.200 -0.084 0.000 0.800 281 S HN 0.589 nan 8.310 nan 0.000 0.484 282 D N 1.226 121.557 120.400 -0.115 0.000 2.117 282 D HA -0.039 4.626 4.640 0.040 0.000 0.198 282 D C 2.020 178.280 176.300 -0.066 0.000 0.982 282 D CA 0.695 54.654 54.000 -0.068 0.000 0.828 282 D CB -0.435 40.325 40.800 -0.067 0.000 0.967 282 D HN 0.177 nan 8.370 nan 0.000 0.464 283 V N 1.212 121.031 119.914 -0.158 0.000 2.407 283 V HA -0.235 3.909 4.120 0.040 0.000 0.248 283 V C 2.396 178.454 176.094 -0.060 0.000 1.055 283 V CA 1.478 63.679 62.300 -0.165 0.000 1.049 283 V CB -0.544 31.106 31.823 -0.289 0.000 0.662 283 V HN 0.356 nan 8.190 nan 0.000 0.455 284 H N 1.157 120.104 119.070 -0.205 0.000 2.289 284 H HA -0.168 4.412 4.556 0.040 0.000 0.296 284 H C 2.571 178.043 175.328 0.240 0.000 1.091 284 H CA 2.372 58.449 56.048 0.049 0.000 1.274 284 H CB -0.037 29.751 29.762 0.043 0.000 1.364 284 H HN 0.347 nan 8.280 nan 0.000 0.490 285 R N -0.006 120.719 120.500 0.374 0.000 2.073 285 R HA -0.070 4.294 4.340 0.040 0.000 0.234 285 R C 2.603 179.082 176.300 0.298 0.000 1.134 285 R CA 1.186 57.475 56.100 0.316 0.000 0.952 285 R CB -0.361 30.020 30.300 0.135 0.000 0.850 285 R HN 0.329 nan 8.270 nan 0.000 0.433 286 A N 1.113 124.032 122.820 0.165 0.000 2.067 286 A HA 0.001 4.346 4.320 0.040 0.000 0.219 286 A C 2.243 179.883 177.584 0.092 0.000 1.158 286 A CA 1.318 53.424 52.037 0.114 0.000 0.661 286 A CB -0.371 18.651 19.000 0.038 0.000 0.801 286 A HN 0.387 nan 8.150 nan 0.000 0.452 287 A N -1.408 121.428 122.820 0.026 0.000 2.172 287 A HA 0.115 4.459 4.320 0.040 0.000 0.216 287 A C 1.546 178.996 177.584 -0.224 0.000 1.154 287 A CA 0.922 52.817 52.037 -0.237 0.000 0.701 287 A CB -0.692 18.110 19.000 -0.330 0.000 0.789 287 A HN 0.507 nan 8.150 nan 0.000 0.465 288 F N -0.892 119.105 119.950 0.079 0.000 2.776 288 F HA 0.152 4.703 4.527 0.040 0.000 0.300 288 F C 0.555 176.451 175.800 0.161 0.000 1.116 288 F CA 0.009 58.089 58.000 0.133 0.000 1.375 288 F CB 0.390 39.461 39.000 0.119 0.000 1.109 288 F HN -0.147 nan 8.300 nan 0.000 0.585 289 V N 3.996 124.095 119.914 0.307 0.000 2.356 289 V HA 0.116 4.260 4.120 0.040 0.000 0.258 289 V C 0.190 176.419 176.094 0.225 0.000 1.065 289 V CA -0.399 62.036 62.300 0.224 0.000 0.935 289 V CB -0.194 31.732 31.823 0.172 0.000 1.061 289 V HN 0.094 nan 8.190 nan 0.000 0.484 290 L N 6.696 127.987 121.223 0.112 0.000 2.379 290 L HA 0.520 4.884 4.340 0.040 0.000 0.269 290 L C -1.964 174.805 176.870 -0.168 0.000 1.084 290 L CA -2.041 52.764 54.840 -0.058 0.000 0.802 290 L CB 0.716 42.692 42.059 -0.138 0.000 1.175 290 L HN 0.349 nan 8.230 nan 0.000 0.448 291 P HA -0.074 nan 4.420 nan 0.000 0.266 291 P C 0.378 177.436 177.300 -0.403 0.000 1.186 291 P CA 0.048 62.938 63.100 -0.350 0.000 0.767 291 P CB 0.612 31.933 31.700 -0.632 0.000 0.820 292 E N 2.400 122.488 120.200 -0.186 0.000 2.114 292 E HA -0.242 4.132 4.350 0.040 0.000 0.199 292 E C 1.541 178.053 176.600 -0.147 0.000 1.008 292 E CA 1.925 58.257 56.400 -0.113 0.000 0.810 292 E CB -0.927 28.765 29.700 -0.012 0.000 0.739 292 E HN 0.572 nan 8.360 nan 0.000 0.456 293 F N -0.484 119.374 119.950 -0.152 0.000 2.161 293 F HA 0.009 4.560 4.527 0.040 0.000 0.300 293 F C 2.078 177.763 175.800 -0.192 0.000 1.089 293 F CA 1.306 59.199 58.000 -0.178 0.000 1.282 293 F CB -1.051 37.805 39.000 -0.240 0.000 1.010 293 F HN 0.082 nan 8.300 nan 0.000 0.485 294 A N 1.010 123.256 122.820 -0.956 0.000 1.935 294 A HA -0.006 4.338 4.320 0.040 0.000 0.214 294 A C 2.476 179.862 177.584 -0.330 0.000 1.178 294 A CA 0.925 52.571 52.037 -0.651 0.000 0.640 294 A CB -0.826 17.624 19.000 -0.916 0.000 0.825 294 A HN 0.434 nan 8.150 nan 0.000 0.447 295 R N 0.359 120.691 120.500 -0.280 0.000 2.096 295 R HA -0.215 4.149 4.340 0.040 0.000 0.240 295 R C 2.235 178.484 176.300 -0.084 0.000 1.139 295 R CA 2.152 58.176 56.100 -0.126 0.000 0.952 295 R CB -0.334 29.916 30.300 -0.085 0.000 0.854 295 R HN 0.546 nan 8.270 nan 0.000 0.436 296 K N -0.213 120.139 120.400 -0.081 0.000 2.032 296 K HA -0.133 4.211 4.320 0.040 0.000 0.209 296 K C 1.967 178.544 176.600 -0.038 0.000 1.048 296 K CA 1.598 57.861 56.287 -0.039 0.000 0.927 296 K CB -0.218 32.273 32.500 -0.017 0.000 0.712 296 K HN 0.263 nan 8.250 nan 0.000 0.441 297 A N 1.033 123.822 122.820 -0.051 0.000 1.933 297 A HA -0.085 4.259 4.320 0.040 0.000 0.218 297 A C 2.035 179.583 177.584 -0.061 0.000 1.175 297 A CA 1.225 53.236 52.037 -0.044 0.000 0.628 297 A CB -0.398 18.579 19.000 -0.038 0.000 0.814 297 A HN 0.346 nan 8.150 nan 0.000 0.444 298 L N -1.770 119.403 121.223 -0.083 0.000 2.375 298 L HA 0.033 4.397 4.340 0.040 0.000 0.215 298 L C 1.532 178.382 176.870 -0.033 0.000 1.108 298 L CA 1.030 55.824 54.840 -0.075 0.000 0.830 298 L CB -0.213 41.784 42.059 -0.103 0.000 0.959 298 L HN 0.427 nan 8.230 nan 0.000 0.457 299 N N -1.990 116.696 118.700 -0.023 0.000 2.360 299 N HA 0.034 4.799 4.740 0.040 0.000 0.211 299 N C -0.417 175.093 175.510 -0.000 0.000 1.147 299 N CA -0.169 52.880 53.050 -0.002 0.000 0.866 299 N CB 0.763 39.255 38.487 0.008 0.000 1.206 299 N HN 0.022 nan 8.380 nan 0.000 0.478 300 D N 1.095 121.492 120.400 -0.006 0.000 2.210 300 D HA 0.152 4.816 4.640 0.040 0.000 0.249 300 D C -0.095 176.205 176.300 -0.001 0.000 1.078 300 D CA -0.383 53.616 54.000 -0.002 0.000 0.875 300 D CB 1.655 42.454 40.800 -0.003 0.000 1.175 300 D HN -0.060 nan 8.370 nan 0.000 0.440 301 V N -0.020 119.896 119.914 0.003 0.000 2.607 301 V HA 0.714 4.858 4.120 0.040 0.000 0.289 301 V C 0.336 176.432 176.094 0.003 0.000 1.053 301 V CA -0.273 62.029 62.300 0.004 0.000 0.996 301 V CB 1.513 33.340 31.823 0.007 0.000 0.995 301 V HN 0.392 nan 8.190 nan 0.000 0.476 302 S N 0.000 115.702 115.700 0.003 0.000 2.498 302 S HA 0.000 4.494 4.470 0.040 0.000 0.327 302 S CA 0.000 58.202 58.200 0.003 0.000 1.107 302 S CB 0.000 63.200 63.200 0.001 0.000 0.593 302 S HN 0.000 nan 8.310 nan 0.000 0.517