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 1sff_1_C DATA FIRST_RESID 2 DATA SEQUENCE NSNKELMQRR SQAIPRGVGQ IHPIFADRAE NCRVWDVEGR EYLDFAGGIA DATA SEQUENCE VLNTGHLHPK VVAAVEAQLK KLSHTCFQVL AYEPYLELCE IMNQKVPGDF DATA SEQUENCE AKKTLLVTTG SEAVENAVKI ARAATKRSGT IAFSGAYHGR THYTLALTGK DATA SEQUENCE VNPYSAGMGL MPGHVYRALY PCPLHGISED DAIASIHRIF KNDAAPEDIA DATA SEQUENCE AIVIEPVQGE GGFYASSPAF MQRLRALCDE HGIMLIADEV QSGAGRTGTL DATA SEQUENCE FAMEQMGVAP DLTTFAKSIA GGFPLAGVTG RAEVMDAVAP GGLGGTYAGN DATA SEQUENCE PIACVAALEV LKVFEQENLL QKANDLGQKL KDGLLAIAEK HPEIGDVRGL DATA SEQUENCE GAMIAIELFE DGDHNKPDAK LTAEIVARAR DKGLILLSCG PYYNVLRILV DATA SEQUENCE PLTIEDAQIR QGLEIISQCF DEAKQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.483 175.510 -0.046 0.000 1.280 2 N CA 0.000 53.015 53.050 -0.059 0.000 0.885 2 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 3 S N -0.913 114.749 115.700 -0.063 0.000 2.578 3 S HA 0.497 4.967 4.470 0.000 0.000 0.301 3 S C 0.521 175.084 174.600 -0.062 0.000 1.091 3 S CA -0.674 57.506 58.200 -0.033 0.000 1.032 3 S CB 1.641 64.827 63.200 -0.023 0.000 1.064 3 S HN 0.068 nan 8.310 nan 0.000 0.508 4 N N 1.710 120.413 118.700 0.004 0.000 2.104 4 N HA -0.144 4.596 4.740 0.000 0.000 0.190 4 N C 1.536 177.047 175.510 0.002 0.000 1.024 4 N CA 1.391 54.468 53.050 0.045 0.000 0.853 4 N CB -0.412 38.152 38.487 0.128 0.000 1.008 4 N HN 0.790 nan 8.380 nan 0.000 0.424 5 K N 1.395 121.795 120.400 0.000 0.000 2.057 5 K HA -0.096 4.225 4.320 0.000 0.000 0.206 5 K C 1.565 178.138 176.600 -0.045 0.000 1.050 5 K CA 1.135 57.420 56.287 -0.004 0.000 0.935 5 K CB 0.069 32.570 32.500 0.001 0.000 0.715 5 K HN 0.220 nan 8.250 nan 0.000 0.439 6 E N 0.612 120.765 120.200 -0.077 0.000 2.110 6 E HA -0.168 4.182 4.350 0.000 0.000 0.193 6 E C 2.100 178.597 176.600 -0.172 0.000 0.988 6 E CA 1.085 57.425 56.400 -0.099 0.000 0.804 6 E CB -0.040 29.603 29.700 -0.095 0.000 0.745 6 E HN 0.312 nan 8.360 nan 0.000 0.458 7 L N 0.273 121.306 121.223 -0.318 0.000 2.093 7 L HA -0.145 4.196 4.340 0.000 0.000 0.208 7 L C 2.506 179.161 176.870 -0.357 0.000 1.085 7 L CA 0.538 54.999 54.840 -0.631 0.000 0.755 7 L CB -0.256 40.887 42.059 -1.526 0.000 0.904 7 L HN 0.217 nan 8.230 nan 0.000 0.435 8 M N -0.628 118.918 119.600 -0.090 0.000 2.229 8 M HA -0.184 4.297 4.480 0.000 0.000 0.264 8 M C 2.210 178.538 176.300 0.046 0.000 1.063 8 M CA 1.658 57.029 55.300 0.119 0.000 1.114 8 M CB -0.858 31.819 32.600 0.129 0.000 1.387 8 M HN 0.339 nan 8.290 nan 0.000 0.420 9 Q N -0.493 119.302 119.800 -0.008 0.000 2.079 9 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 9 Q C 2.195 178.191 176.000 -0.008 0.000 0.974 9 Q CA 1.233 57.032 55.803 -0.007 0.000 0.840 9 Q CB -0.145 28.581 28.738 -0.021 0.000 0.898 9 Q HN 0.470 nan 8.270 nan 0.000 0.430 10 R N 0.366 120.846 120.500 -0.033 0.000 2.096 10 R HA -0.098 4.242 4.340 0.000 0.000 0.235 10 R C 2.373 178.686 176.300 0.022 0.000 1.127 10 R CA 1.088 57.174 56.100 -0.022 0.000 0.968 10 R CB -0.204 30.060 30.300 -0.059 0.000 0.861 10 R HN 0.145 nan 8.270 nan 0.000 0.440 11 R N 0.758 121.296 120.500 0.062 0.000 2.091 11 R HA -0.159 4.181 4.340 0.000 0.000 0.238 11 R C 2.185 178.526 176.300 0.068 0.000 1.136 11 R CA 2.160 58.331 56.100 0.118 0.000 0.959 11 R CB -0.263 30.168 30.300 0.217 0.000 0.856 11 R HN 0.307 nan 8.270 nan 0.000 0.437 12 S N -0.110 115.620 115.700 0.049 0.000 2.442 12 S HA -0.114 4.357 4.470 0.000 0.000 0.236 12 S C 1.624 176.237 174.600 0.022 0.000 1.007 12 S CA 0.799 59.017 58.200 0.030 0.000 0.965 12 S CB 0.045 63.257 63.200 0.021 0.000 0.773 12 S HN 0.351 nan 8.310 nan 0.000 0.504 13 Q N 0.252 120.064 119.800 0.021 0.000 2.402 13 Q HA 0.417 4.757 4.340 0.000 0.000 0.206 13 Q C 1.966 177.978 176.000 0.019 0.000 0.919 13 Q CA 1.062 56.874 55.803 0.015 0.000 0.923 13 Q CB -0.013 28.730 28.738 0.009 0.000 1.048 13 Q HN 0.732 nan 8.270 nan 0.000 0.515 14 A N -0.436 122.401 122.820 0.028 0.000 2.192 14 A HA 0.322 4.643 4.320 0.000 0.000 0.208 14 A C 0.836 178.440 177.584 0.034 0.000 1.220 14 A CA 0.001 52.057 52.037 0.031 0.000 0.900 14 A CB 0.678 19.700 19.000 0.037 0.000 0.937 14 A HN 0.158 nan 8.150 nan 0.000 0.487 15 I N 1.564 122.156 120.570 0.037 0.000 2.569 15 I HA 0.333 4.503 4.170 0.000 0.000 0.296 15 I C -2.378 173.754 176.117 0.025 0.000 1.028 15 I CA -2.496 58.825 61.300 0.034 0.000 1.082 15 I CB 2.238 40.264 38.000 0.044 0.000 1.264 15 I HN 0.026 nan 8.210 nan 0.000 0.429 16 P HA 0.075 nan 4.420 nan 0.000 0.268 16 P C 0.112 177.418 177.300 0.010 0.000 1.205 16 P CA -0.295 62.814 63.100 0.014 0.000 0.771 16 P CB 0.536 32.244 31.700 0.014 0.000 0.858 17 R N 1.507 122.010 120.500 0.004 0.000 2.237 17 R HA -0.036 4.304 4.340 0.000 0.000 0.219 17 R C 1.938 178.233 176.300 -0.008 0.000 1.080 17 R CA 1.358 57.456 56.100 -0.003 0.000 0.995 17 R CB -1.409 28.887 30.300 -0.007 0.000 0.875 17 R HN 0.504 nan 8.270 nan 0.000 0.462 18 G N 1.347 110.145 108.800 -0.003 0.000 2.470 18 G HA2 -0.096 3.864 3.960 0.000 0.000 0.220 18 G HA3 -0.096 3.864 3.960 0.000 0.000 0.220 18 G C 0.476 175.377 174.900 0.003 0.000 1.121 18 G CA 0.295 45.394 45.100 -0.002 0.000 0.766 18 G HN 0.160 nan 8.290 nan 0.000 0.553 19 V N 1.897 121.813 119.914 0.003 0.000 2.356 19 V HA 0.487 4.608 4.120 0.000 0.000 0.258 19 V C 1.253 177.338 176.094 -0.015 0.000 1.065 19 V CA -0.550 61.751 62.300 0.002 0.000 0.935 19 V CB 0.301 32.125 31.823 0.001 0.000 1.061 19 V HN 0.250 nan 8.190 nan 0.000 0.484 20 G N 3.775 112.563 108.800 -0.022 0.000 2.667 20 G HA2 0.376 4.336 3.960 0.000 0.000 0.250 20 G HA3 0.376 4.336 3.960 0.000 0.000 0.250 20 G C -0.331 174.535 174.900 -0.057 0.000 1.212 20 G CA -0.145 44.928 45.100 -0.045 0.000 0.874 20 G HN 0.647 nan 8.290 nan 0.000 0.561 21 Q N -0.036 119.719 119.800 -0.075 0.000 2.397 21 Q HA 0.301 4.641 4.340 0.000 0.000 0.260 21 Q C 0.845 176.766 176.000 -0.131 0.000 1.002 21 Q CA -0.646 55.103 55.803 -0.089 0.000 0.716 21 Q CB 0.992 29.691 28.738 -0.064 0.000 1.258 21 Q HN 0.274 nan 8.270 nan 0.000 0.477 22 I N 1.682 122.148 120.570 -0.173 0.000 2.179 22 I HA -0.119 4.052 4.170 0.000 0.000 0.242 22 I C 0.144 175.945 176.117 -0.526 0.000 1.088 22 I CA 1.194 62.292 61.300 -0.337 0.000 1.357 22 I CB -0.804 36.985 38.000 -0.351 0.000 1.051 22 I HN 0.634 nan 8.210 nan 0.000 0.409 23 H N 1.507 120.519 119.070 -0.096 0.000 2.547 23 H HA 0.274 4.830 4.556 0.000 0.000 0.342 23 H C -2.014 173.259 175.328 -0.092 0.000 1.048 23 H CA -1.726 54.262 56.048 -0.101 0.000 1.204 23 H CB 1.383 31.058 29.762 -0.145 0.000 1.493 23 H HN -0.050 nan 8.280 nan 0.000 0.511 24 P HA 0.126 nan 4.420 nan 0.000 0.218 24 P C -0.687 176.681 177.300 0.112 0.000 1.793 24 P CA 0.351 63.489 63.100 0.065 0.000 0.941 24 P CB -0.219 31.516 31.700 0.058 0.000 1.919 25 I N 0.511 121.117 120.570 0.060 0.000 2.582 25 I HA 0.359 4.530 4.170 0.000 0.000 0.292 25 I C -0.348 175.785 176.117 0.027 0.000 1.066 25 I CA -1.102 60.236 61.300 0.063 0.000 1.053 25 I CB 1.962 39.880 38.000 -0.136 0.000 1.241 25 I HN -0.169 nan 8.210 nan 0.000 0.421 26 F N 4.387 124.319 119.950 -0.030 0.000 2.361 26 F HA 0.561 5.088 4.527 0.000 0.000 0.364 26 F C 0.732 176.523 175.800 -0.014 0.000 1.120 26 F CA -0.544 57.446 58.000 -0.018 0.000 1.102 26 F CB 1.389 40.391 39.000 0.003 0.000 1.183 26 F HN 0.423 nan 8.300 nan 0.000 0.476 27 A N 2.856 125.690 122.820 0.024 0.000 2.425 27 A HA 0.245 4.566 4.320 0.000 0.000 0.249 27 A C 0.714 178.352 177.584 0.090 0.000 1.084 27 A CA -0.049 52.003 52.037 0.026 0.000 0.781 27 A CB 0.337 19.303 19.000 -0.056 0.000 1.019 27 A HN 0.841 nan 8.150 nan 0.000 0.490 28 D N 0.376 120.849 120.400 0.120 0.000 2.525 28 D HA 0.121 4.761 4.640 0.000 0.000 0.248 28 D C 0.685 177.039 176.300 0.090 0.000 1.000 28 D CA 0.748 54.814 54.000 0.111 0.000 0.923 28 D CB 0.254 41.126 40.800 0.119 0.000 1.101 28 D HN 0.730 nan 8.370 nan 0.000 0.493 29 R N -0.823 119.758 120.500 0.135 0.000 2.752 29 R HA 0.828 5.168 4.340 0.000 0.000 0.271 29 R C -1.719 174.710 176.300 0.215 0.000 1.026 29 R CA -1.074 55.098 56.100 0.120 0.000 0.901 29 R CB 1.407 31.739 30.300 0.052 0.000 1.243 29 R HN -0.018 nan 8.270 nan 0.000 0.463 30 A N 0.401 123.315 122.820 0.158 0.000 2.586 30 A HA 0.671 4.991 4.320 0.000 0.000 0.290 30 A C -1.718 175.983 177.584 0.196 0.000 1.086 30 A CA -0.641 51.464 52.037 0.112 0.000 0.665 30 A CB 2.291 20.956 19.000 -0.557 0.000 1.279 30 A HN 0.836 nan 8.150 nan 0.000 0.423 31 E N 0.882 121.221 120.200 0.231 0.000 2.406 31 E HA 0.382 4.732 4.350 0.000 0.000 0.297 31 E C 0.223 176.938 176.600 0.193 0.000 0.917 31 E CA 0.154 56.694 56.400 0.232 0.000 0.795 31 E CB 0.944 30.808 29.700 0.273 0.000 1.285 31 E HN 1.032 nan 8.360 nan 0.000 0.400 32 N N 1.997 120.806 118.700 0.181 0.000 1.758 32 N HA -0.354 4.386 4.740 0.000 0.000 0.152 32 N C 0.278 175.892 175.510 0.173 0.000 0.558 32 N CA 2.446 55.575 53.050 0.131 0.000 1.229 32 N CB -1.133 37.394 38.487 0.065 0.000 1.337 32 N HN 0.569 nan 8.380 nan 0.000 0.432 33 C N 1.615 120.982 119.300 0.112 0.000 3.038 33 C HA 0.363 4.824 4.460 0.000 0.000 0.279 33 C C 0.363 175.376 174.990 0.038 0.000 1.276 33 C CA -0.443 58.645 59.018 0.116 0.000 1.697 33 C CB -1.185 26.610 27.740 0.091 0.000 2.032 33 C HN 0.260 nan 8.230 nan 0.000 0.636 34 R N 0.790 121.261 120.500 -0.050 0.000 2.368 34 R HA 0.666 5.006 4.340 0.000 0.000 0.302 34 R C -1.097 174.947 176.300 -0.428 0.000 1.002 34 R CA -0.017 55.880 56.100 -0.339 0.000 0.929 34 R CB 1.456 31.458 30.300 -0.496 0.000 1.073 34 R HN 0.037 nan 8.270 nan 0.000 0.464 35 V N 2.843 122.432 119.914 -0.542 0.000 2.709 35 V HA 0.424 4.544 4.120 0.000 0.000 0.308 35 V C -0.753 175.158 176.094 -0.304 0.000 1.062 35 V CA -0.926 61.185 62.300 -0.314 0.000 0.901 35 V CB 2.214 33.910 31.823 -0.212 0.000 1.003 35 V HN 0.679 nan 8.190 nan 0.000 0.425 36 W N 2.686 124.014 121.300 0.048 0.000 2.632 36 W HA 0.446 5.107 4.660 0.000 0.000 0.328 36 W C -0.345 176.244 176.519 0.115 0.000 1.044 36 W CA -0.594 56.813 57.345 0.102 0.000 1.225 36 W CB 2.340 31.821 29.460 0.035 0.000 1.396 36 W HN 0.806 nan 8.180 nan 0.000 0.499 37 D N -0.788 119.839 120.400 0.380 0.000 2.478 37 D HA 0.154 4.794 4.640 0.000 0.000 0.269 37 D C 1.135 177.567 176.300 0.221 0.000 1.232 37 D CA -0.490 53.670 54.000 0.266 0.000 1.059 37 D CB 0.069 41.038 40.800 0.282 0.000 1.104 37 D HN 0.115 nan 8.370 nan 0.000 0.566 38 V N -3.093 116.928 119.914 0.177 0.000 3.078 38 V HA -0.046 4.074 4.120 0.000 0.000 0.265 38 V C 1.236 177.389 176.094 0.098 0.000 1.122 38 V CA 1.291 63.664 62.300 0.122 0.000 1.141 38 V CB -1.168 30.709 31.823 0.090 0.000 0.735 38 V HN 0.523 nan 8.190 nan 0.000 0.498 39 E N 0.677 120.949 120.200 0.121 0.000 2.474 39 E HA 0.365 4.715 4.350 0.000 0.000 0.195 39 E C 1.679 178.339 176.600 0.100 0.000 1.039 39 E CA 0.431 56.885 56.400 0.091 0.000 0.881 39 E CB 0.408 30.160 29.700 0.087 0.000 0.970 39 E HN 0.777 nan 8.360 nan 0.000 0.486 40 G N 2.506 111.395 108.800 0.147 0.000 2.179 40 G HA2 -0.354 3.606 3.960 0.000 0.000 0.260 40 G HA3 -0.354 3.606 3.960 0.000 0.000 0.260 40 G C 0.368 175.402 174.900 0.223 0.000 0.977 40 G CA 0.298 45.504 45.100 0.177 0.000 0.641 40 G HN 0.277 nan 8.290 nan 0.000 0.533 41 R N 1.037 121.626 120.500 0.149 0.000 2.490 41 R HA 0.484 4.824 4.340 0.000 0.000 0.280 41 R C 0.133 176.357 176.300 -0.126 0.000 1.077 41 R CA -0.116 55.966 56.100 -0.030 0.000 1.065 41 R CB 0.403 30.616 30.300 -0.145 0.000 1.003 41 R HN 0.411 nan 8.270 nan 0.000 0.470 42 E N 2.887 122.864 120.200 -0.371 0.000 2.204 42 E HA 0.217 4.567 4.350 0.000 0.000 0.276 42 E C -1.503 174.662 176.600 -0.725 0.000 0.974 42 E CA -0.627 55.393 56.400 -0.634 0.000 0.815 42 E CB 0.781 30.117 29.700 -0.607 0.000 1.119 42 E HN 0.466 nan 8.360 nan 0.000 0.393 43 Y N 1.754 121.778 120.300 -0.461 0.000 2.570 43 Y HA 0.400 4.950 4.550 0.000 0.000 0.345 43 Y C -0.631 175.079 175.900 -0.317 0.000 1.014 43 Y CA -1.119 56.790 58.100 -0.319 0.000 1.063 43 Y CB 1.322 39.628 38.460 -0.257 0.000 1.272 43 Y HN 0.412 nan 8.280 nan 0.000 0.477 44 L N 2.498 123.681 121.223 -0.067 0.000 2.280 44 L HA 0.432 4.772 4.340 0.000 0.000 0.287 44 L C -0.725 176.165 176.870 0.033 0.000 1.023 44 L CA -0.502 54.306 54.840 -0.053 0.000 0.819 44 L CB 0.693 42.688 42.059 -0.107 0.000 1.212 44 L HN 0.573 nan 8.230 nan 0.000 0.420 45 D N 4.155 124.622 120.400 0.112 0.000 2.422 45 D HA 0.088 4.728 4.640 0.000 0.000 0.227 45 D C 0.116 176.607 176.300 0.318 0.000 1.190 45 D CA 0.071 54.166 54.000 0.157 0.000 0.905 45 D CB 0.165 41.061 40.800 0.160 0.000 1.034 45 D HN 0.407 nan 8.370 nan 0.000 0.507 46 F N 1.855 121.789 119.950 -0.027 0.000 2.660 46 F HA 0.291 4.818 4.527 0.000 0.000 0.302 46 F C 1.753 177.548 175.800 -0.009 0.000 1.103 46 F CA -0.338 57.654 58.000 -0.014 0.000 1.340 46 F CB 0.065 39.056 39.000 -0.015 0.000 1.048 46 F HN 0.489 nan 8.300 nan 0.000 0.551 47 A N -0.845 122.053 122.820 0.130 0.000 2.140 47 A HA 0.444 4.764 4.320 0.000 0.000 0.209 47 A C 2.020 179.621 177.584 0.028 0.000 1.181 47 A CA 0.631 52.708 52.037 0.067 0.000 0.824 47 A CB -0.725 18.311 19.000 0.059 0.000 0.879 47 A HN 0.398 nan 8.150 nan 0.000 0.480 48 G N -0.732 108.078 108.800 0.016 0.000 2.296 48 G HA2 0.098 4.058 3.960 0.000 0.000 0.282 48 G HA3 0.098 4.058 3.960 0.000 0.000 0.282 48 G C 1.464 176.324 174.900 -0.068 0.000 1.014 48 G CA 0.898 45.969 45.100 -0.047 0.000 0.812 48 G HN 2.057 nan 8.290 nan 0.000 0.508 49 G N -0.513 108.270 108.800 -0.028 0.000 2.198 49 G HA2 -0.093 3.867 3.960 0.000 0.000 0.260 49 G HA3 -0.093 3.867 3.960 0.000 0.000 0.260 49 G C 0.716 175.601 174.900 -0.024 0.000 1.025 49 G CA 0.309 45.391 45.100 -0.030 0.000 0.769 49 G HN 2.115 nan 8.290 nan 0.000 0.507 50 I N -3.486 117.079 120.570 -0.010 0.000 6.579 50 I HA -0.181 3.989 4.170 0.000 0.000 0.126 50 I C 1.402 177.521 176.117 0.005 0.000 1.827 50 I CA 0.454 61.753 61.300 -0.002 0.000 2.040 50 I CB -1.970 36.018 38.000 -0.020 0.000 3.510 50 I HN 2.199 nan 8.210 nan 0.000 0.170 51 A N 1.266 124.092 122.820 0.009 0.000 2.887 51 A HA -0.202 4.118 4.320 0.000 0.000 0.257 51 A C 0.996 178.578 177.584 -0.003 0.000 1.372 51 A CA 1.223 53.265 52.037 0.008 0.000 0.879 51 A CB -1.799 17.214 19.000 0.022 0.000 1.082 51 A HN 0.822 nan 8.150 nan 0.000 0.703 52 V N -1.034 118.867 119.914 -0.023 0.000 3.471 52 V HA 0.135 4.255 4.120 0.000 0.000 0.258 52 V C 1.262 177.332 176.094 -0.040 0.000 1.192 52 V CA 1.624 63.910 62.300 -0.023 0.000 1.116 52 V CB 0.079 31.877 31.823 -0.041 0.000 0.792 52 V HN 0.587 nan 8.190 nan 0.000 0.459 53 L N 0.467 121.643 121.223 -0.079 0.000 3.047 53 L HA 0.352 4.692 4.340 0.000 0.000 0.242 53 L C 1.122 177.955 176.870 -0.061 0.000 1.315 53 L CA 0.044 54.819 54.840 -0.109 0.000 1.042 53 L CB -0.540 41.348 42.059 -0.284 0.000 1.420 53 L HN 0.242 nan 8.230 nan 0.000 0.517 54 N N 0.134 118.833 118.700 -0.003 0.000 2.364 54 N HA -0.139 4.601 4.740 0.000 0.000 0.183 54 N C 1.318 176.789 175.510 -0.066 0.000 1.022 54 N CA 1.591 54.643 53.050 0.003 0.000 0.883 54 N CB 0.197 38.764 38.487 0.133 0.000 0.965 54 N HN 0.473 nan 8.380 nan 0.000 0.438 55 T N -2.070 112.462 114.554 -0.038 0.000 3.163 55 T HA 0.424 4.775 4.350 0.000 0.000 0.252 55 T C 0.768 175.507 174.700 0.064 0.000 1.056 55 T CA -0.147 61.928 62.100 -0.042 0.000 0.947 55 T CB 0.400 69.232 68.868 -0.059 0.000 1.016 55 T HN 0.280 nan 8.240 nan 0.000 0.554 56 G N 1.266 110.068 108.800 0.003 0.000 2.758 56 G HA2 -0.154 3.806 3.960 0.000 0.000 0.686 56 G HA3 -0.154 3.806 3.960 0.000 0.000 0.686 56 G C -0.816 174.093 174.900 0.014 0.000 1.389 56 G CA -1.008 44.101 45.100 0.014 0.000 0.845 56 G HN 0.566 nan 8.290 nan 0.000 0.572 57 H N 0.787 119.889 119.070 0.055 0.000 2.929 57 H HA 0.215 4.771 4.556 0.000 0.000 0.317 57 H C 1.591 176.971 175.328 0.086 0.000 1.031 57 H CA 1.078 57.160 56.048 0.058 0.000 1.466 57 H CB 0.321 30.118 29.762 0.057 0.000 1.482 57 H HN 0.746 nan 8.280 nan 0.000 0.561 58 L N 3.044 124.396 121.223 0.215 0.000 3.762 58 L HA -0.258 4.082 4.340 0.000 0.000 0.460 58 L C 0.749 177.727 176.870 0.181 0.000 1.255 58 L CA 0.295 55.262 54.840 0.212 0.000 0.783 58 L CB -1.508 40.658 42.059 0.178 0.000 1.600 58 L HN 0.709 nan 8.230 nan 0.000 0.862 59 H N 3.502 122.639 119.070 0.112 0.000 3.125 59 H HA 0.014 4.570 4.556 0.000 0.000 0.310 59 H C -1.195 174.174 175.328 0.069 0.000 0.980 59 H CA -0.583 55.506 56.048 0.070 0.000 1.422 59 H CB 1.265 31.053 29.762 0.042 0.000 1.432 59 H HN 0.151 nan 8.280 nan 0.000 0.577 60 P HA -0.191 nan 4.420 nan 0.000 0.216 60 P C 1.173 178.577 177.300 0.174 0.000 1.150 60 P CA 1.251 64.384 63.100 0.056 0.000 0.843 60 P CB 0.462 32.134 31.700 -0.047 0.000 0.787 61 K N -0.256 120.368 120.400 0.374 0.000 2.057 61 K HA -0.013 4.307 4.320 0.000 0.000 0.206 61 K C 2.234 178.907 176.600 0.122 0.000 1.050 61 K CA 0.696 57.110 56.287 0.211 0.000 0.935 61 K CB -1.323 31.277 32.500 0.166 0.000 0.715 61 K HN 0.103 nan 8.250 nan 0.000 0.439 62 V N 1.221 121.229 119.914 0.157 0.000 2.295 62 V HA -0.195 3.926 4.120 0.000 0.000 0.246 62 V C 2.503 178.612 176.094 0.025 0.000 1.049 62 V CA 1.379 63.715 62.300 0.061 0.000 1.024 62 V CB -0.461 31.436 31.823 0.123 0.000 0.648 62 V HN -0.047 nan 8.190 nan 0.000 0.447 63 V N 0.369 120.344 119.914 0.102 0.000 2.343 63 V HA -0.250 3.870 4.120 0.000 0.000 0.247 63 V C 2.708 178.818 176.094 0.026 0.000 1.051 63 V CA 1.954 64.301 62.300 0.078 0.000 1.036 63 V CB -1.157 30.739 31.823 0.121 0.000 0.654 63 V HN 0.559 nan 8.190 nan 0.000 0.451 64 A N 0.017 122.859 122.820 0.037 0.000 1.933 64 A HA -0.113 4.207 4.320 0.000 0.000 0.218 64 A C 2.420 179.999 177.584 -0.008 0.000 1.175 64 A CA 2.080 54.128 52.037 0.019 0.000 0.628 64 A CB -0.714 18.304 19.000 0.030 0.000 0.814 64 A HN 0.568 nan 8.150 nan 0.000 0.444 65 A N -0.666 122.140 122.820 -0.024 0.000 1.898 65 A HA 0.038 4.358 4.320 0.000 0.000 0.216 65 A C 2.229 179.762 177.584 -0.085 0.000 1.181 65 A CA 1.663 53.671 52.037 -0.048 0.000 0.620 65 A CB -0.881 18.085 19.000 -0.056 0.000 0.819 65 A HN 0.357 nan 8.150 nan 0.000 0.442 66 V N 0.265 120.093 119.914 -0.143 0.000 2.295 66 V HA -0.284 3.836 4.120 0.000 0.000 0.246 66 V C 2.433 178.471 176.094 -0.093 0.000 1.049 66 V CA 2.341 64.521 62.300 -0.200 0.000 1.024 66 V CB -0.848 30.760 31.823 -0.358 0.000 0.648 66 V HN 0.640 nan 8.190 nan 0.000 0.447 67 E N 0.144 120.317 120.200 -0.045 0.000 2.085 67 E HA -0.230 4.121 4.350 0.000 0.000 0.194 67 E C 2.310 178.901 176.600 -0.015 0.000 0.994 67 E CA 1.354 57.745 56.400 -0.014 0.000 0.801 67 E CB -0.331 29.372 29.700 0.004 0.000 0.743 67 E HN 0.615 nan 8.360 nan 0.000 0.453 68 A N 1.126 123.935 122.820 -0.019 0.000 1.902 68 A HA -0.252 4.068 4.320 0.000 0.000 0.217 68 A C 2.140 179.714 177.584 -0.017 0.000 1.181 68 A CA 1.676 53.705 52.037 -0.013 0.000 0.623 68 A CB -0.403 18.591 19.000 -0.010 0.000 0.818 68 A HN 0.119 nan 8.150 nan 0.000 0.443 69 Q N -0.715 119.065 119.800 -0.033 0.000 2.172 69 Q HA -0.057 4.283 4.340 0.000 0.000 0.200 69 Q C 1.749 177.731 176.000 -0.030 0.000 0.964 69 Q CA 1.337 57.119 55.803 -0.035 0.000 0.855 69 Q CB -0.506 28.198 28.738 -0.056 0.000 0.918 69 Q HN 0.485 nan 8.270 nan 0.000 0.444 70 L N 0.400 121.606 121.223 -0.027 0.000 2.191 70 L HA -0.105 4.236 4.340 0.000 0.000 0.212 70 L C 1.462 178.330 176.870 -0.003 0.000 1.103 70 L CA 1.767 56.600 54.840 -0.012 0.000 0.769 70 L CB -0.197 41.861 42.059 -0.002 0.000 0.908 70 L HN 0.104 nan 8.230 nan 0.000 0.438 71 K N -1.066 119.332 120.400 -0.003 0.000 2.366 71 K HA -0.073 4.248 4.320 0.000 0.000 0.198 71 K C 1.692 178.293 176.600 0.001 0.000 1.044 71 K CA 0.785 57.073 56.287 0.002 0.000 0.973 71 K CB 0.154 32.656 32.500 0.002 0.000 0.767 71 K HN 0.400 nan 8.250 nan 0.000 0.475 72 K N 0.033 120.431 120.400 -0.004 0.000 2.214 72 K HA 0.138 4.458 4.320 0.000 0.000 0.210 72 K C 0.119 176.715 176.600 -0.007 0.000 1.036 72 K CA 0.490 56.775 56.287 -0.003 0.000 0.958 72 K CB 0.237 32.734 32.500 -0.004 0.000 0.973 72 K HN -0.050 nan 8.250 nan 0.000 0.466 73 L N -3.181 118.029 121.223 -0.021 0.000 2.794 73 L HA 0.311 4.651 4.340 0.000 0.000 0.261 73 L C 0.048 176.893 176.870 -0.042 0.000 0.989 73 L CA -0.671 54.154 54.840 -0.025 0.000 0.900 73 L CB 1.645 43.683 42.059 -0.035 0.000 1.473 73 L HN 0.046 nan 8.230 nan 0.000 0.414 74 S N -1.935 113.760 115.700 -0.008 0.000 2.524 74 S HA 0.354 4.824 4.470 0.000 0.000 0.222 74 S C 0.243 174.882 174.600 0.064 0.000 1.040 74 S CA 0.531 58.736 58.200 0.009 0.000 0.915 74 S CB -0.226 62.998 63.200 0.040 0.000 0.831 74 S HN 1.104 nan 8.310 nan 0.000 0.492 75 H N 0.369 119.415 119.070 -0.040 0.000 3.129 75 H HA 0.325 4.882 4.556 0.000 0.000 0.342 75 H C -0.628 174.727 175.328 0.046 0.000 1.092 75 H CA 0.443 56.499 56.048 0.014 0.000 1.310 75 H CB 1.784 31.613 29.762 0.111 0.000 1.932 75 H HN 0.224 nan 8.280 nan 0.000 0.507 76 T N 0.390 114.642 114.554 -0.503 0.000 2.993 76 T HA 0.140 4.490 4.350 0.000 0.000 0.260 76 T C 0.497 174.998 174.700 -0.333 0.000 0.939 76 T CA 0.395 62.341 62.100 -0.257 0.000 0.886 76 T CB -0.592 68.275 68.868 -0.002 0.000 1.209 76 T HN 0.793 nan 8.240 nan 0.000 0.518 77 C N 1.679 120.674 119.300 -0.508 0.000 2.173 77 C HA -0.175 4.286 4.460 0.000 0.000 0.274 77 C C 1.034 176.091 174.990 0.112 0.000 0.739 77 C CA -0.582 58.397 59.018 -0.065 0.000 2.963 77 C CB -2.693 25.073 27.740 0.042 0.000 1.685 77 C HN 0.653 nan 8.230 nan 0.000 0.340 78 F N 3.668 123.647 119.950 0.048 0.000 2.087 78 F HA -0.210 4.317 4.527 0.000 0.000 0.299 78 F C 2.251 177.896 175.800 -0.259 0.000 1.100 78 F CA 2.567 60.399 58.000 -0.280 0.000 1.226 78 F CB -0.051 38.572 39.000 -0.629 0.000 0.983 78 F HN 0.867 nan 8.300 nan 0.000 0.479 79 Q N -0.744 119.064 119.800 0.013 0.000 2.500 79 Q HA -0.085 4.256 4.340 0.000 0.000 0.213 79 Q C 1.629 177.559 176.000 -0.116 0.000 0.974 79 Q CA 1.501 57.271 55.803 -0.056 0.000 0.918 79 Q CB -0.472 28.294 28.738 0.046 0.000 0.980 79 Q HN 0.439 nan 8.270 nan 0.000 0.505 80 V N 0.011 119.858 119.914 -0.111 0.000 2.599 80 V HA 0.110 4.230 4.120 0.000 0.000 0.237 80 V C 0.377 176.383 176.094 -0.147 0.000 1.081 80 V CA 0.506 62.752 62.300 -0.091 0.000 1.107 80 V CB 0.363 32.165 31.823 -0.034 0.000 0.808 80 V HN 0.206 nan 8.190 nan 0.000 0.486 81 L N 0.315 121.440 121.223 -0.164 0.000 2.404 81 L HA 0.761 5.101 4.340 0.000 0.000 0.272 81 L C 0.044 176.737 176.870 -0.295 0.000 0.980 81 L CA -0.225 54.509 54.840 -0.177 0.000 0.836 81 L CB 1.108 43.130 42.059 -0.062 0.000 1.238 81 L HN 0.197 nan 8.230 nan 0.000 0.408 82 A N 3.366 125.852 122.820 -0.557 0.000 2.267 82 A HA 0.734 5.054 4.320 0.000 0.000 0.271 82 A C -1.212 176.161 177.584 -0.351 0.000 1.131 82 A CA 0.119 51.542 52.037 -1.023 0.000 0.818 82 A CB 0.376 18.614 19.000 -1.270 0.000 1.118 82 A HN 0.692 nan 8.150 nan 0.000 0.501 83 Y N -4.025 116.265 120.300 -0.017 0.000 2.592 83 Y HA 0.551 5.101 4.550 0.000 0.000 0.334 83 Y C 0.347 176.382 175.900 0.225 0.000 1.136 83 Y CA -0.652 57.515 58.100 0.112 0.000 1.042 83 Y CB 1.052 39.591 38.460 0.132 0.000 1.325 83 Y HN 0.726 nan 8.280 nan 0.000 0.457 84 E N 1.211 121.585 120.200 0.291 0.000 2.110 84 E HA -0.061 4.289 4.350 0.000 0.000 0.193 84 E C -1.068 175.688 176.600 0.259 0.000 0.988 84 E CA 1.376 57.910 56.400 0.224 0.000 0.804 84 E CB -0.670 29.116 29.700 0.144 0.000 0.745 84 E HN 0.656 nan 8.360 nan 0.000 0.458 85 P HA -0.176 nan 4.420 nan 0.000 0.216 85 P C 0.698 178.165 177.300 0.277 0.000 1.150 85 P CA 1.097 64.354 63.100 0.260 0.000 0.837 85 P CB -0.146 31.702 31.700 0.246 0.000 0.786 86 Y N 0.111 120.537 120.300 0.211 0.000 2.114 86 Y HA -0.223 4.328 4.550 0.000 0.000 0.284 86 Y C 2.182 178.033 175.900 -0.081 0.000 1.143 86 Y CA 0.888 58.972 58.100 -0.027 0.000 1.135 86 Y CB -0.803 37.418 38.460 -0.398 0.000 0.980 86 Y HN -0.207 nan 8.280 nan 0.000 0.499 87 L N 1.124 122.548 121.223 0.336 0.000 1.989 87 L HA -0.248 4.092 4.340 0.000 0.000 0.211 87 L C 2.307 179.263 176.870 0.143 0.000 1.071 87 L CA 2.536 57.517 54.840 0.235 0.000 0.749 87 L CB -1.123 41.063 42.059 0.212 0.000 0.890 87 L HN 0.451 nan 8.230 nan 0.000 0.431 88 E N -0.925 119.351 120.200 0.127 0.000 2.110 88 E HA -0.268 4.083 4.350 0.000 0.000 0.193 88 E C 2.195 178.821 176.600 0.044 0.000 0.988 88 E CA 1.492 57.938 56.400 0.077 0.000 0.804 88 E CB -0.243 29.500 29.700 0.073 0.000 0.745 88 E HN 0.474 nan 8.360 nan 0.000 0.458 89 L N 0.581 121.826 121.223 0.038 0.000 2.093 89 L HA -0.132 4.208 4.340 0.000 0.000 0.208 89 L C 2.232 179.091 176.870 -0.018 0.000 1.085 89 L CA 1.519 56.354 54.840 -0.007 0.000 0.755 89 L CB -0.674 41.371 42.059 -0.024 0.000 0.904 89 L HN 0.279 nan 8.230 nan 0.000 0.435 90 C N -0.114 119.186 119.300 0.000 0.000 2.429 90 C HA -0.143 4.317 4.460 0.000 0.000 0.277 90 C C 2.580 177.581 174.990 0.018 0.000 1.262 90 C CA 0.982 60.010 59.018 0.016 0.000 1.733 90 C CB -0.886 26.888 27.740 0.056 0.000 2.010 90 C HN 0.590 nan 8.230 nan 0.000 0.483 91 E N 0.504 120.721 120.200 0.027 0.000 2.077 91 E HA -0.176 4.174 4.350 0.000 0.000 0.193 91 E C 1.925 178.520 176.600 -0.008 0.000 0.989 91 E CA 1.219 57.629 56.400 0.017 0.000 0.800 91 E CB -0.151 29.565 29.700 0.027 0.000 0.746 91 E HN 0.654 nan 8.360 nan 0.000 0.452 92 I N 0.567 121.125 120.570 -0.019 0.000 2.252 92 I HA -0.245 3.925 4.170 0.000 0.000 0.245 92 I C 2.273 178.350 176.117 -0.067 0.000 1.102 92 I CA 0.675 61.950 61.300 -0.041 0.000 1.385 92 I CB -0.118 37.855 38.000 -0.045 0.000 1.064 92 I HN 0.170 nan 8.210 nan 0.000 0.414 93 M N 0.150 119.698 119.600 -0.087 0.000 2.229 93 M HA -0.129 4.351 4.480 0.000 0.000 0.264 93 M C 1.842 178.086 176.300 -0.094 0.000 1.063 93 M CA 1.365 56.585 55.300 -0.134 0.000 1.114 93 M CB -1.521 30.954 32.600 -0.208 0.000 1.387 93 M HN 0.253 nan 8.290 nan 0.000 0.420 94 N N 0.498 119.167 118.700 -0.051 0.000 2.205 94 N HA -0.154 4.586 4.740 0.000 0.000 0.186 94 N C 1.737 177.201 175.510 -0.076 0.000 1.015 94 N CA 1.079 54.102 53.050 -0.045 0.000 0.862 94 N CB -0.150 38.330 38.487 -0.012 0.000 0.986 94 N HN 0.439 nan 8.380 nan 0.000 0.429 95 Q N 0.510 120.269 119.800 -0.068 0.000 2.165 95 Q HA 0.097 4.437 4.340 0.000 0.000 0.197 95 Q C 1.752 177.703 176.000 -0.080 0.000 0.952 95 Q CA 0.717 56.476 55.803 -0.074 0.000 0.848 95 Q CB 0.006 28.713 28.738 -0.052 0.000 0.931 95 Q HN 0.300 nan 8.270 nan 0.000 0.470 96 K N 0.525 120.884 120.400 -0.067 0.000 2.103 96 K HA 0.043 4.363 4.320 0.000 0.000 0.204 96 K C 0.842 177.442 176.600 -0.001 0.000 1.052 96 K CA 0.200 56.468 56.287 -0.031 0.000 0.945 96 K CB -0.224 32.265 32.500 -0.018 0.000 0.722 96 K HN 0.034 nan 8.250 nan 0.000 0.443 97 V N 5.247 125.098 119.914 -0.105 0.000 2.585 97 V HA 0.015 4.135 4.120 0.000 0.000 0.296 97 V C -2.032 173.940 176.094 -0.203 0.000 1.035 97 V CA -1.305 60.837 62.300 -0.264 0.000 1.084 97 V CB 0.643 32.227 31.823 -0.398 0.000 0.953 97 V HN 0.160 nan 8.190 nan 0.000 0.483 98 P HA 0.320 nan 4.420 nan 0.000 0.266 98 P C 0.025 177.165 177.300 -0.266 0.000 1.195 98 P CA 0.401 63.410 63.100 -0.152 0.000 0.768 98 P CB 0.823 32.487 31.700 -0.060 0.000 0.838 99 G N 1.668 110.234 108.800 -0.389 0.000 2.414 99 G HA2 0.015 3.975 3.960 0.000 0.000 0.213 99 G HA3 0.015 3.975 3.960 0.000 0.000 0.213 99 G C -1.165 173.135 174.900 -1.000 0.000 1.444 99 G CA -0.743 43.833 45.100 -0.874 0.000 1.076 99 G HN 0.530 nan 8.290 nan 0.000 0.638 100 D N 1.564 121.618 120.400 -0.576 0.000 2.713 100 D HA 0.557 5.197 4.640 0.000 0.000 0.229 100 D C 0.164 176.394 176.300 -0.116 0.000 1.136 100 D CA 0.116 53.955 54.000 -0.269 0.000 1.010 100 D CB -0.729 40.029 40.800 -0.068 0.000 1.084 100 D HN 0.596 nan 8.370 nan 0.000 0.495 101 F N -0.949 118.993 119.950 -0.012 0.000 2.770 101 F HA 0.624 5.151 4.527 0.000 0.000 0.313 101 F C -0.813 174.981 175.800 -0.011 0.000 1.154 101 F CA -1.962 56.032 58.000 -0.011 0.000 0.923 101 F CB 0.093 39.086 39.000 -0.012 0.000 1.301 101 F HN -0.057 nan 8.300 nan 0.000 0.449 102 A N 1.710 124.684 122.820 0.257 0.000 2.498 102 A HA 0.595 4.915 4.320 0.000 0.000 0.239 102 A C -0.325 177.391 177.584 0.220 0.000 1.068 102 A CA -0.200 51.930 52.037 0.154 0.000 0.766 102 A CB 0.069 19.134 19.000 0.109 0.000 1.003 102 A HN 0.706 nan 8.150 nan 0.000 0.497 103 K N 1.311 121.780 120.400 0.115 0.000 2.444 103 K HA 0.608 4.928 4.320 0.000 0.000 0.252 103 K C -1.010 175.632 176.600 0.071 0.000 0.993 103 K CA -0.826 55.531 56.287 0.116 0.000 0.847 103 K CB 2.489 35.026 32.500 0.061 0.000 1.340 103 K HN 0.709 nan 8.250 nan 0.000 0.446 104 K N 0.520 120.962 120.400 0.070 0.000 2.443 104 K HA 0.506 4.826 4.320 0.000 0.000 0.251 104 K C -1.167 175.469 176.600 0.060 0.000 0.972 104 K CA -0.798 55.524 56.287 0.059 0.000 0.833 104 K CB 2.461 34.995 32.500 0.055 0.000 1.317 104 K HN 0.456 nan 8.250 nan 0.000 0.441 105 T N 1.478 116.070 114.554 0.064 0.000 2.893 105 T HA 0.421 4.771 4.350 0.000 0.000 0.293 105 T C -1.547 173.186 174.700 0.056 0.000 1.027 105 T CA -0.675 61.468 62.100 0.072 0.000 0.988 105 T CB 1.288 70.213 68.868 0.095 0.000 1.043 105 T HN 0.355 nan 8.240 nan 0.000 0.461 106 L N 3.677 124.911 121.223 0.019 0.000 2.329 106 L HA 0.740 5.080 4.340 0.000 0.000 0.279 106 L C -1.570 175.228 176.870 -0.120 0.000 1.014 106 L CA -0.591 54.251 54.840 0.002 0.000 0.814 106 L CB 0.957 43.015 42.059 -0.001 0.000 1.257 106 L HN 0.596 nan 8.230 nan 0.000 0.424 107 L N 5.666 126.752 121.223 -0.229 0.000 2.334 107 L HA 0.775 5.115 4.340 0.000 0.000 0.276 107 L C 0.021 176.798 176.870 -0.155 0.000 1.014 107 L CA -0.769 53.854 54.840 -0.360 0.000 0.815 107 L CB 1.733 43.297 42.059 -0.825 0.000 1.268 107 L HN 0.682 nan 8.230 nan 0.000 0.428 108 V N -0.735 119.102 119.914 -0.127 0.000 4.504 108 V HA 0.576 4.696 4.120 0.000 0.000 0.298 108 V C 0.208 176.308 176.094 0.011 0.000 1.446 108 V CA -0.147 62.142 62.300 -0.019 0.000 0.890 108 V CB 1.505 33.308 31.823 -0.032 0.000 1.281 108 V HN 0.722 nan 8.190 nan 0.000 0.461 109 T N 0.474 115.054 114.554 0.042 0.000 3.075 109 T HA 0.273 4.624 4.350 0.000 0.000 0.251 109 T C 0.632 175.359 174.700 0.044 0.000 0.979 109 T CA 0.918 63.062 62.100 0.072 0.000 1.033 109 T CB 0.231 69.188 68.868 0.149 0.000 1.104 109 T HN 1.091 nan 8.240 nan 0.000 0.473 110 T N -0.860 113.714 114.554 0.035 0.000 2.932 110 T HA 0.627 4.977 4.350 0.000 0.000 0.289 110 T C 1.562 176.266 174.700 0.006 0.000 1.039 110 T CA -0.064 62.054 62.100 0.029 0.000 1.024 110 T CB 1.667 70.563 68.868 0.046 0.000 1.090 110 T HN 0.062 nan 8.240 nan 0.000 0.496 111 G N 0.810 109.623 108.800 0.021 0.000 2.442 111 G HA2 -0.161 3.799 3.960 0.000 0.000 0.219 111 G HA3 -0.161 3.799 3.960 0.000 0.000 0.219 111 G C 1.571 176.485 174.900 0.023 0.000 1.141 111 G CA 0.899 46.012 45.100 0.022 0.000 0.763 111 G HN 0.710 nan 8.290 nan 0.000 0.554 112 S N 0.446 116.165 115.700 0.031 0.000 2.368 112 S HA -0.083 4.387 4.470 0.000 0.000 0.225 112 S C 2.133 176.744 174.600 0.019 0.000 1.030 112 S CA 1.327 59.542 58.200 0.025 0.000 0.999 112 S CB -0.205 63.011 63.200 0.025 0.000 0.844 112 S HN 0.582 nan 8.310 nan 0.000 0.459 113 E N 1.092 121.300 120.200 0.013 0.000 2.150 113 E HA -0.054 4.296 4.350 0.000 0.000 0.193 113 E C 2.331 178.913 176.600 -0.030 0.000 0.985 113 E CA 0.819 57.220 56.400 0.001 0.000 0.814 113 E CB -0.213 29.493 29.700 0.010 0.000 0.752 113 E HN 0.505 nan 8.360 nan 0.000 0.466 114 A N 0.943 123.730 122.820 -0.055 0.000 1.877 114 A HA -0.149 4.172 4.320 0.000 0.000 0.216 114 A C 2.494 180.042 177.584 -0.061 0.000 1.186 114 A CA 1.199 53.173 52.037 -0.105 0.000 0.620 114 A CB -0.676 18.222 19.000 -0.169 0.000 0.822 114 A HN 0.113 nan 8.150 nan 0.000 0.443 115 V N 0.370 120.272 119.914 -0.020 0.000 2.343 115 V HA -0.232 3.888 4.120 0.000 0.000 0.247 115 V C 2.524 178.615 176.094 -0.006 0.000 1.051 115 V CA 2.074 64.372 62.300 -0.003 0.000 1.036 115 V CB -0.798 31.043 31.823 0.030 0.000 0.654 115 V HN 0.530 nan 8.190 nan 0.000 0.451 116 E N 0.558 120.757 120.200 -0.001 0.000 2.058 116 E HA -0.247 4.104 4.350 0.000 0.000 0.194 116 E C 2.046 178.605 176.600 -0.069 0.000 0.997 116 E CA 1.789 58.171 56.400 -0.030 0.000 0.801 116 E CB -0.385 29.304 29.700 -0.018 0.000 0.746 116 E HN 0.690 nan 8.360 nan 0.000 0.450 117 N N 0.555 119.223 118.700 -0.053 0.000 2.216 117 N HA -0.089 4.651 4.740 0.000 0.000 0.183 117 N C 1.731 177.210 175.510 -0.053 0.000 1.017 117 N CA 1.270 54.287 53.050 -0.055 0.000 0.861 117 N CB -0.157 38.300 38.487 -0.050 0.000 0.986 117 N HN 0.132 nan 8.380 nan 0.000 0.428 118 A N 0.299 123.090 122.820 -0.048 0.000 1.940 118 A HA -0.105 4.216 4.320 0.000 0.000 0.219 118 A C 2.279 179.843 177.584 -0.033 0.000 1.176 118 A CA 1.258 53.274 52.037 -0.034 0.000 0.631 118 A CB -0.802 18.182 19.000 -0.026 0.000 0.814 118 A HN 0.119 nan 8.150 nan 0.000 0.446 119 V N 0.047 119.934 119.914 -0.045 0.000 2.358 119 V HA -0.247 3.873 4.120 0.000 0.000 0.246 119 V C 2.440 178.480 176.094 -0.090 0.000 1.047 119 V CA 2.252 64.518 62.300 -0.057 0.000 1.035 119 V CB -0.629 31.143 31.823 -0.084 0.000 0.658 119 V HN 0.534 nan 8.190 nan 0.000 0.452 120 K N -0.212 120.120 120.400 -0.114 0.000 2.063 120 K HA -0.138 4.182 4.320 0.000 0.000 0.208 120 K C 2.060 178.624 176.600 -0.060 0.000 1.048 120 K CA 1.656 57.882 56.287 -0.102 0.000 0.928 120 K CB -0.324 32.120 32.500 -0.093 0.000 0.713 120 K HN 0.393 nan 8.250 nan 0.000 0.442 121 I N 0.958 121.501 120.570 -0.045 0.000 2.142 121 I HA -0.292 3.878 4.170 0.000 0.000 0.240 121 I C 2.545 178.648 176.117 -0.023 0.000 1.078 121 I CA 1.187 62.470 61.300 -0.028 0.000 1.343 121 I CB -0.426 37.562 38.000 -0.020 0.000 1.046 121 I HN 0.154 nan 8.210 nan 0.000 0.405 122 A N 0.823 123.631 122.820 -0.020 0.000 1.908 122 A HA -0.238 4.082 4.320 0.000 0.000 0.218 122 A C 2.378 179.955 177.584 -0.011 0.000 1.181 122 A CA 1.703 53.734 52.037 -0.010 0.000 0.627 122 A CB -0.633 18.369 19.000 0.003 0.000 0.818 122 A HN 0.335 nan 8.150 nan 0.000 0.445 123 R N -0.690 119.798 120.500 -0.020 0.000 2.081 123 R HA -0.065 4.275 4.340 0.000 0.000 0.235 123 R C 2.473 178.761 176.300 -0.019 0.000 1.131 123 R CA 1.233 57.322 56.100 -0.018 0.000 0.960 123 R CB -0.438 29.841 30.300 -0.035 0.000 0.856 123 R HN 0.521 nan 8.270 nan 0.000 0.436 124 A N 1.046 123.852 122.820 -0.024 0.000 1.930 124 A HA -0.040 4.281 4.320 0.000 0.000 0.217 124 A C 2.327 179.900 177.584 -0.018 0.000 1.175 124 A CA 1.484 53.508 52.037 -0.021 0.000 0.627 124 A CB -0.515 18.473 19.000 -0.021 0.000 0.815 124 A HN 0.385 nan 8.150 nan 0.000 0.443 125 A N -0.346 122.463 122.820 -0.018 0.000 1.930 125 A HA -0.065 4.255 4.320 0.000 0.000 0.217 125 A C 2.336 179.909 177.584 -0.019 0.000 1.175 125 A CA 2.366 54.392 52.037 -0.019 0.000 0.627 125 A CB -1.019 17.968 19.000 -0.021 0.000 0.815 125 A HN 0.745 nan 8.150 nan 0.000 0.443 126 T N -4.859 109.686 114.554 -0.015 0.000 3.044 126 T HA 0.149 4.499 4.350 0.000 0.000 0.250 126 T C 0.517 175.208 174.700 -0.014 0.000 1.081 126 T CA 0.527 62.619 62.100 -0.014 0.000 1.040 126 T CB 0.018 68.882 68.868 -0.007 0.000 0.962 126 T HN 0.328 nan 8.240 nan 0.000 0.506 127 K N 1.235 121.627 120.400 -0.013 0.000 3.125 127 K HA -0.132 4.189 4.320 0.000 0.000 0.268 127 K C -0.465 176.129 176.600 -0.011 0.000 1.078 127 K CA 0.581 56.860 56.287 -0.013 0.000 0.775 127 K CB -1.681 30.810 32.500 -0.015 0.000 1.253 127 K HN 0.635 nan 8.250 nan 0.000 0.486 128 R N -1.177 119.319 120.500 -0.006 0.000 2.837 128 R HA 0.427 4.767 4.340 0.000 0.000 0.271 128 R C 0.651 176.959 176.300 0.014 0.000 0.993 128 R CA -0.716 55.384 56.100 -0.000 0.000 0.931 128 R CB 1.466 31.766 30.300 0.001 0.000 1.206 128 R HN -0.055 nan 8.270 nan 0.000 0.474 129 S N -0.409 115.307 115.700 0.026 0.000 2.505 129 S HA 0.149 4.619 4.470 0.000 0.000 0.216 129 S C 0.642 175.313 174.600 0.119 0.000 1.018 129 S CA -0.061 58.173 58.200 0.058 0.000 0.911 129 S CB 0.961 64.198 63.200 0.060 0.000 0.818 129 S HN 0.726 nan 8.310 nan 0.000 0.497 130 G N 1.775 110.651 108.800 0.126 0.000 2.451 130 G HA2 0.535 4.495 3.960 0.000 0.000 0.303 130 G HA3 0.535 4.495 3.960 0.000 0.000 0.303 130 G C -0.357 174.676 174.900 0.221 0.000 1.166 130 G CA -0.259 44.981 45.100 0.233 0.000 0.884 130 G HN 0.285 nan 8.290 nan 0.000 0.514 131 T N -2.121 112.590 114.554 0.261 0.000 2.896 131 T HA 0.698 5.048 4.350 0.000 0.000 0.297 131 T C -0.647 174.155 174.700 0.169 0.000 1.108 131 T CA -0.730 61.482 62.100 0.188 0.000 1.004 131 T CB 1.736 70.713 68.868 0.183 0.000 1.159 131 T HN 0.373 nan 8.240 nan 0.000 0.499 132 I N 1.158 121.776 120.570 0.079 0.000 2.509 132 I HA 0.742 4.912 4.170 0.000 0.000 0.293 132 I C 0.025 176.083 176.117 -0.099 0.000 1.020 132 I CA -1.008 60.278 61.300 -0.023 0.000 1.088 132 I CB 1.895 39.827 38.000 -0.113 0.000 1.267 132 I HN 1.085 nan 8.210 nan 0.000 0.430 133 A N 5.068 127.793 122.820 -0.159 0.000 2.530 133 A HA 0.876 5.196 4.320 0.000 0.000 0.288 133 A C -1.480 175.984 177.584 -0.200 0.000 1.172 133 A CA -0.425 51.586 52.037 -0.044 0.000 0.733 133 A CB 1.171 20.216 19.000 0.076 0.000 1.320 133 A HN 0.466 nan 8.150 nan 0.000 0.419 134 F N 0.555 120.625 119.950 0.199 0.000 2.497 134 F HA 0.513 5.041 4.527 0.000 0.000 0.331 134 F C 1.342 177.218 175.800 0.126 0.000 1.060 134 F CA -0.061 58.056 58.000 0.195 0.000 0.989 134 F CB 1.687 40.909 39.000 0.369 0.000 1.245 134 F HN 0.580 nan 8.300 nan 0.000 0.486 135 S N 0.119 115.985 115.700 0.276 0.000 2.560 135 S HA 0.402 4.873 4.470 0.000 0.000 0.284 135 S C 1.005 175.670 174.600 0.107 0.000 1.327 135 S CA -0.086 58.199 58.200 0.141 0.000 1.055 135 S CB 0.601 63.867 63.200 0.110 0.000 0.868 135 S HN 1.501 nan 8.310 nan 0.000 0.506 136 G N 1.246 110.064 108.800 0.030 0.000 2.184 136 G HA2 -0.123 3.837 3.960 0.000 0.000 0.264 136 G HA3 -0.123 3.837 3.960 0.000 0.000 0.264 136 G C 0.419 175.305 174.900 -0.023 0.000 0.975 136 G CA 0.173 45.261 45.100 -0.020 0.000 0.642 136 G HN 1.661 nan 8.290 nan 0.000 0.536 137 A N -0.656 122.171 122.820 0.012 0.000 2.448 137 A HA 0.579 4.899 4.320 0.000 0.000 0.239 137 A C -0.274 177.225 177.584 -0.142 0.000 1.080 137 A CA 0.760 52.750 52.037 -0.077 0.000 0.779 137 A CB 0.469 19.515 19.000 0.078 0.000 1.026 137 A HN 1.543 nan 8.150 nan 0.000 0.499 138 Y N -0.335 119.665 120.300 -0.501 0.000 2.354 138 Y HA 0.513 5.063 4.550 0.000 0.000 0.330 138 Y C 0.010 175.554 175.900 -0.593 0.000 1.011 138 Y CA -0.329 57.510 58.100 -0.434 0.000 1.099 138 Y CB 1.686 39.951 38.460 -0.325 0.000 1.179 138 Y HN 0.845 nan 8.280 nan 0.000 0.442 139 H N 3.020 121.737 119.070 -0.588 0.000 3.398 139 H HA 0.549 5.105 4.556 0.000 0.000 0.260 139 H C 0.436 175.540 175.328 -0.373 0.000 1.189 139 H CA 0.094 55.960 56.048 -0.304 0.000 1.145 139 H CB 1.334 31.011 29.762 -0.141 0.000 1.599 139 H HN 0.899 nan 8.280 nan 0.000 0.615 140 G N 0.501 108.870 108.800 -0.719 0.000 2.347 140 G HA2 -0.085 3.875 3.960 0.000 0.000 0.477 140 G HA3 -0.085 3.875 3.960 0.000 0.000 0.477 140 G C -0.732 173.972 174.900 -0.326 0.000 1.349 140 G CA -1.086 43.803 45.100 -0.353 0.000 1.000 140 G HN 0.197 nan 8.290 nan 0.000 0.605 141 R N -0.017 120.414 120.500 -0.114 0.000 2.586 141 R HA 0.293 4.633 4.340 0.000 0.000 0.336 141 R C 1.101 177.385 176.300 -0.026 0.000 1.060 141 R CA 0.435 56.498 56.100 -0.062 0.000 1.079 141 R CB 0.615 30.923 30.300 0.014 0.000 1.317 141 R HN 0.781 nan 8.270 nan 0.000 0.568 142 T N -3.386 111.168 114.554 0.000 0.000 2.847 142 T HA 0.132 4.482 4.350 0.000 0.000 0.279 142 T C 1.033 175.775 174.700 0.070 0.000 0.984 142 T CA -0.524 61.612 62.100 0.061 0.000 0.988 142 T CB 1.182 70.108 68.868 0.097 0.000 1.040 142 T HN 0.110 nan 8.240 nan 0.000 0.528 143 H N -0.907 118.187 119.070 0.039 0.000 2.319 143 H HA -0.046 4.511 4.556 0.000 0.000 0.297 143 H C 1.644 176.989 175.328 0.028 0.000 1.097 143 H CA 2.605 58.671 56.048 0.030 0.000 1.285 143 H CB -0.416 29.371 29.762 0.041 0.000 1.368 143 H HN 0.738 nan 8.280 nan 0.000 0.495 144 Y N 0.896 121.254 120.300 0.095 0.000 2.263 144 Y HA -0.191 4.360 4.550 0.000 0.000 0.292 144 Y C 2.589 178.481 175.900 -0.013 0.000 1.130 144 Y CA 1.607 59.722 58.100 0.025 0.000 1.179 144 Y CB -0.161 38.304 38.460 0.007 0.000 0.998 144 Y HN 0.325 nan 8.280 nan 0.000 0.532 145 T N -1.996 112.612 114.554 0.091 0.000 2.995 145 T HA -0.105 4.245 4.350 0.000 0.000 0.269 145 T C 1.853 176.478 174.700 -0.126 0.000 1.091 145 T CA 1.135 63.228 62.100 -0.013 0.000 1.128 145 T CB -0.607 68.259 68.868 -0.004 0.000 0.891 145 T HN 0.355 nan 8.240 nan 0.000 0.492 146 L N 0.564 121.717 121.223 -0.116 0.000 2.156 146 L HA 0.143 4.483 4.340 0.000 0.000 0.208 146 L C 3.226 180.021 176.870 -0.125 0.000 1.095 146 L CA 0.972 55.736 54.840 -0.126 0.000 0.770 146 L CB -0.626 41.378 42.059 -0.091 0.000 0.914 146 L HN 0.368 nan 8.230 nan 0.000 0.439 147 A N 0.222 122.935 122.820 -0.178 0.000 1.898 147 A HA -0.136 4.184 4.320 0.000 0.000 0.216 147 A C 2.213 179.659 177.584 -0.229 0.000 1.181 147 A CA 1.223 53.118 52.037 -0.236 0.000 0.620 147 A CB -0.608 18.160 19.000 -0.387 0.000 0.819 147 A HN 0.333 nan 8.150 nan 0.000 0.442 148 L N -0.130 120.941 121.223 -0.252 0.000 2.083 148 L HA -0.082 4.259 4.340 0.000 0.000 0.209 148 L C 0.827 177.733 176.870 0.060 0.000 1.083 148 L CA 0.634 55.410 54.840 -0.107 0.000 0.752 148 L CB -0.919 41.084 42.059 -0.092 0.000 0.899 148 L HN 0.189 nan 8.230 nan 0.000 0.433 149 T N 0.672 115.212 114.554 -0.024 0.000 2.867 149 T HA 0.117 4.467 4.350 0.000 0.000 0.297 149 T C 0.864 175.562 174.700 -0.005 0.000 0.989 149 T CA 0.178 62.230 62.100 -0.079 0.000 1.159 149 T CB 0.896 69.606 68.868 -0.264 0.000 0.928 149 T HN 0.377 nan 8.240 nan 0.000 0.538 150 G N 3.226 112.042 108.800 0.028 0.000 3.741 150 G HA2 0.399 4.359 3.960 0.000 0.000 0.263 150 G HA3 0.399 4.359 3.960 0.000 0.000 0.263 150 G C -0.007 174.926 174.900 0.055 0.000 1.175 150 G CA -0.320 44.805 45.100 0.040 0.000 1.642 150 G HN 0.627 nan 8.290 nan 0.000 0.644 151 K N 0.508 120.968 120.400 0.099 0.000 2.592 151 K HA 0.252 4.572 4.320 0.000 0.000 0.265 151 K C 0.080 176.776 176.600 0.160 0.000 1.006 151 K CA -0.661 55.708 56.287 0.135 0.000 0.907 151 K CB 1.360 34.017 32.500 0.262 0.000 1.309 151 K HN -0.099 nan 8.250 nan 0.000 0.452 152 V N 1.991 121.943 119.914 0.062 0.000 2.379 152 V HA 0.004 4.124 4.120 0.000 0.000 0.243 152 V C 0.626 176.719 176.094 -0.001 0.000 1.035 152 V CA 0.860 63.184 62.300 0.040 0.000 1.035 152 V CB -0.264 31.566 31.823 0.012 0.000 0.673 152 V HN 0.719 nan 8.190 nan 0.000 0.457 153 N N 1.251 119.926 118.700 -0.042 0.000 2.419 153 N HA 0.219 4.960 4.740 0.000 0.000 0.264 153 N C -1.742 173.616 175.510 -0.254 0.000 1.031 153 N CA -1.927 51.065 53.050 -0.098 0.000 0.951 153 N CB 1.855 40.323 38.487 -0.031 0.000 1.101 153 N HN 0.074 nan 8.380 nan 0.000 0.488 154 P HA 0.053 nan 4.420 nan 0.000 0.264 154 P C 0.551 177.750 177.300 -0.167 0.000 1.259 154 P CA 0.342 63.283 63.100 -0.264 0.000 0.841 154 P CB 0.163 31.720 31.700 -0.238 0.000 1.232 155 Y N 2.083 122.413 120.300 0.050 0.000 2.139 155 Y HA -0.199 4.352 4.550 0.000 0.000 0.282 155 Y C 2.031 177.927 175.900 -0.007 0.000 1.179 155 Y CA 1.499 59.626 58.100 0.046 0.000 1.161 155 Y CB -0.848 37.667 38.460 0.091 0.000 0.970 155 Y HN 0.122 nan 8.280 nan 0.000 0.511 156 S N -1.484 114.280 115.700 0.106 0.000 2.952 156 S HA 0.605 5.075 4.470 0.000 0.000 0.251 156 S C 0.230 174.828 174.600 -0.003 0.000 1.021 156 S CA -0.391 57.822 58.200 0.022 0.000 1.067 156 S CB -0.050 63.149 63.200 -0.002 0.000 1.002 156 S HN 0.299 nan 8.310 nan 0.000 0.574 157 A N 1.041 123.856 122.820 -0.008 0.000 2.477 157 A HA 0.585 4.905 4.320 0.000 0.000 0.246 157 A C 1.599 179.174 177.584 -0.016 0.000 1.078 157 A CA 0.383 52.409 52.037 -0.018 0.000 0.770 157 A CB -0.888 18.092 19.000 -0.033 0.000 1.011 157 A HN 1.678 nan 8.150 nan 0.000 0.494 158 G N 1.363 110.155 108.800 -0.012 0.000 2.189 158 G HA2 -0.316 3.644 3.960 0.000 0.000 0.267 158 G HA3 -0.316 3.644 3.960 0.000 0.000 0.267 158 G C 0.679 175.575 174.900 -0.007 0.000 0.975 158 G CA 0.994 46.089 45.100 -0.009 0.000 0.644 158 G HN 0.716 nan 8.290 nan 0.000 0.537 159 M N 0.637 120.230 119.600 -0.011 0.000 2.495 159 M HA 0.419 4.899 4.480 0.000 0.000 0.237 159 M C 1.480 177.782 176.300 0.005 0.000 1.131 159 M CA 1.121 56.415 55.300 -0.010 0.000 1.032 159 M CB 0.321 32.896 32.600 -0.041 0.000 1.513 159 M HN 1.335 nan 8.290 nan 0.000 0.488 160 G N 1.089 109.891 108.800 0.003 0.000 2.728 160 G HA2 -0.207 3.753 3.960 0.000 0.000 0.294 160 G HA3 -0.207 3.753 3.960 0.000 0.000 0.294 160 G C -0.730 174.173 174.900 0.004 0.000 1.342 160 G CA -1.104 44.000 45.100 0.007 0.000 0.866 160 G HN 0.229 nan 8.290 nan 0.000 0.534 161 L N 0.786 122.010 121.223 0.002 0.000 2.380 161 L HA 0.348 4.688 4.340 0.000 0.000 0.273 161 L C 1.445 178.316 176.870 0.001 0.000 1.138 161 L CA -0.719 54.115 54.840 -0.010 0.000 0.832 161 L CB 0.680 42.726 42.059 -0.022 0.000 1.124 161 L HN 0.513 nan 8.230 nan 0.000 0.454 162 M N 2.884 122.476 119.600 -0.015 0.000 2.163 162 M HA 0.285 4.765 4.480 0.000 0.000 0.305 162 M C -1.885 174.394 176.300 -0.034 0.000 1.166 162 M CA -1.942 53.359 55.300 0.003 0.000 1.132 162 M CB -0.670 31.906 32.600 -0.040 0.000 1.413 162 M HN 0.253 nan 8.290 nan 0.000 0.478 163 P HA -0.008 nan 4.420 nan 0.000 0.263 163 P C 0.088 177.295 177.300 -0.156 0.000 1.162 163 P CA 0.363 63.428 63.100 -0.058 0.000 0.758 163 P CB 0.117 31.834 31.700 0.027 0.000 0.773 164 G N 1.599 110.278 108.800 -0.202 0.000 2.588 164 G HA2 0.189 4.150 3.960 0.000 0.000 0.278 164 G HA3 0.189 4.150 3.960 0.000 0.000 0.278 164 G C -0.311 174.422 174.900 -0.278 0.000 1.307 164 G CA -0.285 44.633 45.100 -0.303 0.000 1.016 164 G HN 0.704 nan 8.290 nan 0.000 0.503 165 H N -3.201 115.704 119.070 -0.274 0.000 2.936 165 H HA -0.147 4.409 4.556 0.000 0.000 0.276 165 H C -0.309 174.749 175.328 -0.450 0.000 1.216 165 H CA 0.463 56.328 56.048 -0.305 0.000 1.132 165 H CB -2.207 27.576 29.762 0.036 0.000 1.303 165 H HN 0.296 nan 8.280 nan 0.000 0.370 166 V N 1.287 120.844 119.914 -0.595 0.000 2.483 166 V HA 0.394 4.515 4.120 0.000 0.000 0.297 166 V C -0.039 175.666 176.094 -0.649 0.000 1.027 166 V CA -0.779 61.252 62.300 -0.450 0.000 0.855 166 V CB 1.385 32.970 31.823 -0.396 0.000 0.995 166 V HN 0.174 nan 8.190 nan 0.000 0.424 167 Y N 3.122 123.389 120.300 -0.055 0.000 2.457 167 Y HA 0.761 5.311 4.550 0.000 0.000 0.333 167 Y C 0.328 176.150 175.900 -0.129 0.000 1.119 167 Y CA -0.941 57.113 58.100 -0.077 0.000 1.143 167 Y CB 1.392 39.807 38.460 -0.075 0.000 1.230 167 Y HN 0.505 nan 8.280 nan 0.000 0.469 168 R N 1.553 122.058 120.500 0.009 0.000 2.295 168 R HA 0.773 5.113 4.340 0.000 0.000 0.324 168 R C -1.115 175.111 176.300 -0.122 0.000 0.968 168 R CA -0.331 55.726 56.100 -0.071 0.000 0.837 168 R CB 0.541 30.821 30.300 -0.033 0.000 1.133 168 R HN 0.812 nan 8.270 nan 0.000 0.450 169 A N 4.378 127.037 122.820 -0.268 0.000 2.288 169 A HA 0.630 4.950 4.320 0.000 0.000 0.328 169 A C -0.894 176.670 177.584 -0.034 0.000 1.123 169 A CA -0.816 51.057 52.037 -0.274 0.000 0.861 169 A CB 0.847 19.457 19.000 -0.651 0.000 1.272 169 A HN 0.662 nan 8.150 nan 0.000 0.490 170 L N 0.898 122.195 121.223 0.122 0.000 2.275 170 L HA 0.281 4.621 4.340 0.000 0.000 0.288 170 L C -0.703 176.405 176.870 0.397 0.000 1.046 170 L CA -0.396 54.572 54.840 0.214 0.000 0.805 170 L CB 0.835 42.960 42.059 0.109 0.000 1.193 170 L HN 0.766 nan 8.230 nan 0.000 0.426 171 Y N 6.010 126.455 120.300 0.243 0.000 2.359 171 Y HA 0.199 4.749 4.550 0.000 0.000 0.330 171 Y C -1.791 173.998 175.900 -0.186 0.000 1.143 171 Y CA -1.659 56.457 58.100 0.026 0.000 1.318 171 Y CB 0.874 39.325 38.460 -0.015 0.000 1.234 171 Y HN 0.351 nan 8.280 nan 0.000 0.522 172 P HA 0.030 nan 4.420 nan 0.000 0.267 172 P C -0.932 176.228 177.300 -0.232 0.000 1.205 172 P CA 0.057 62.845 63.100 -0.519 0.000 0.765 172 P CB 0.749 31.867 31.700 -0.968 0.000 0.828 173 C N 6.208 125.420 119.300 -0.147 0.000 3.354 173 C HA 0.284 4.745 4.460 0.000 0.000 0.314 173 C C -1.687 173.258 174.990 -0.075 0.000 1.019 173 C CA -1.390 57.545 59.018 -0.139 0.000 1.293 173 C CB 0.013 27.584 27.740 -0.283 0.000 1.747 173 C HN 0.372 nan 8.230 nan 0.000 0.580 174 P HA -0.152 nan 4.420 nan 0.000 0.216 174 P C 1.710 178.991 177.300 -0.031 0.000 1.150 174 P CA 1.067 64.151 63.100 -0.026 0.000 0.843 174 P CB 0.116 31.809 31.700 -0.013 0.000 0.787 175 L N -1.017 120.184 121.223 -0.036 0.000 2.089 175 L HA -0.195 4.146 4.340 0.000 0.000 0.213 175 L C 1.102 177.811 176.870 -0.269 0.000 1.079 175 L CA 2.126 56.889 54.840 -0.128 0.000 0.758 175 L CB -1.197 40.837 42.059 -0.041 0.000 0.891 175 L HN 0.119 nan 8.230 nan 0.000 0.433 176 H N -1.076 117.941 119.070 -0.089 0.000 2.469 176 H HA 0.466 5.022 4.556 0.000 0.000 0.286 176 H C 1.262 176.565 175.328 -0.042 0.000 1.106 176 H CA 0.262 56.276 56.048 -0.058 0.000 1.055 176 H CB 0.025 29.760 29.762 -0.045 0.000 1.618 176 H HN 0.320 nan 8.280 nan 0.000 0.559 177 G N 0.944 109.759 108.800 0.025 0.000 2.153 177 G HA2 -0.251 3.709 3.960 0.000 0.000 0.252 177 G HA3 -0.251 3.709 3.960 0.000 0.000 0.252 177 G C -0.120 174.790 174.900 0.016 0.000 0.994 177 G CA 0.065 45.175 45.100 0.017 0.000 0.698 177 G HN 0.266 nan 8.290 nan 0.000 0.521 178 I N 2.334 122.907 120.570 0.006 0.000 2.330 178 I HA 0.373 4.543 4.170 0.000 0.000 0.286 178 I C 1.129 177.225 176.117 -0.035 0.000 1.025 178 I CA -0.647 60.648 61.300 -0.008 0.000 1.197 178 I CB 0.565 38.557 38.000 -0.014 0.000 1.358 178 I HN 0.350 nan 8.210 nan 0.000 0.467 179 S N 4.485 120.175 115.700 -0.017 0.000 2.624 179 S HA 0.275 4.746 4.470 0.000 0.000 0.263 179 S C 0.960 175.540 174.600 -0.033 0.000 1.287 179 S CA -0.424 57.765 58.200 -0.019 0.000 0.990 179 S CB 1.547 64.752 63.200 0.009 0.000 0.950 179 S HN 0.586 nan 8.310 nan 0.000 0.561 180 E N 0.299 120.489 120.200 -0.016 0.000 2.150 180 E HA -0.140 4.210 4.350 0.000 0.000 0.193 180 E C 1.089 177.773 176.600 0.140 0.000 0.985 180 E CA 1.245 57.669 56.400 0.040 0.000 0.814 180 E CB -0.123 29.656 29.700 0.133 0.000 0.752 180 E HN 0.626 nan 8.360 nan 0.000 0.466 181 D N 0.788 121.248 120.400 0.099 0.000 2.117 181 D HA -0.139 4.502 4.640 0.000 0.000 0.198 181 D C 1.456 177.819 176.300 0.104 0.000 0.982 181 D CA 0.895 54.959 54.000 0.107 0.000 0.828 181 D CB -0.217 40.627 40.800 0.073 0.000 0.967 181 D HN 0.103 nan 8.370 nan 0.000 0.464 182 D N 0.436 120.879 120.400 0.071 0.000 2.117 182 D HA -0.113 4.527 4.640 0.000 0.000 0.197 182 D C 1.997 178.348 176.300 0.086 0.000 0.987 182 D CA 1.258 55.296 54.000 0.063 0.000 0.829 182 D CB -0.266 40.555 40.800 0.036 0.000 0.961 182 D HN 0.143 nan 8.370 nan 0.000 0.460 183 A N 1.228 124.104 122.820 0.093 0.000 1.858 183 A HA -0.148 4.172 4.320 0.000 0.000 0.216 183 A C 2.241 179.987 177.584 0.270 0.000 1.190 183 A CA 0.919 53.055 52.037 0.164 0.000 0.617 183 A CB -0.549 18.454 19.000 0.006 0.000 0.827 183 A HN 0.119 nan 8.150 nan 0.000 0.443 184 I N -0.047 120.708 120.570 0.308 0.000 2.286 184 I HA -0.223 3.947 4.170 0.000 0.000 0.248 184 I C 2.895 179.101 176.117 0.148 0.000 1.115 184 I CA 1.453 62.882 61.300 0.214 0.000 1.392 184 I CB -1.475 36.648 38.000 0.205 0.000 1.065 184 I HN 0.378 nan 8.210 nan 0.000 0.418 185 A N 0.976 123.897 122.820 0.169 0.000 1.969 185 A HA -0.183 4.137 4.320 0.000 0.000 0.218 185 A C 2.485 180.113 177.584 0.073 0.000 1.169 185 A CA 1.916 54.053 52.037 0.166 0.000 0.635 185 A CB -0.716 18.353 19.000 0.115 0.000 0.810 185 A HN 0.555 nan 8.150 nan 0.000 0.445 186 S N -0.127 115.595 115.700 0.036 0.000 2.442 186 S HA -0.080 4.390 4.470 0.000 0.000 0.236 186 S C 1.768 176.280 174.600 -0.146 0.000 1.007 186 S CA 1.321 59.506 58.200 -0.024 0.000 0.965 186 S CB -0.659 62.544 63.200 0.005 0.000 0.773 186 S HN 0.514 nan 8.310 nan 0.000 0.504 187 I N 0.950 121.383 120.570 -0.228 0.000 2.277 187 I HA -0.082 4.088 4.170 0.000 0.000 0.243 187 I C 2.740 178.388 176.117 -0.782 0.000 1.094 187 I CA 1.094 62.069 61.300 -0.541 0.000 1.393 187 I CB -0.569 37.105 38.000 -0.542 0.000 1.078 187 I HN 0.317 nan 8.210 nan 0.000 0.417 188 H N 0.786 119.664 119.070 -0.321 0.000 2.422 188 H HA -0.155 4.401 4.556 0.000 0.000 0.298 188 H C 2.278 177.536 175.328 -0.117 0.000 1.098 188 H CA 1.323 57.284 56.048 -0.144 0.000 1.315 188 H CB -0.275 29.506 29.762 0.032 0.000 1.382 188 H HN 0.286 nan 8.280 nan 0.000 0.523 189 R N 0.712 121.196 120.500 -0.026 0.000 2.081 189 R HA -0.096 4.244 4.340 0.000 0.000 0.235 189 R C 2.378 178.632 176.300 -0.076 0.000 1.131 189 R CA 1.149 57.236 56.100 -0.022 0.000 0.960 189 R CB -0.164 30.124 30.300 -0.020 0.000 0.856 189 R HN 0.208 nan 8.270 nan 0.000 0.436 190 I N -0.047 120.407 120.570 -0.194 0.000 2.179 190 I HA -0.297 3.873 4.170 0.000 0.000 0.242 190 I C 1.955 177.978 176.117 -0.156 0.000 1.088 190 I CA 1.503 62.670 61.300 -0.222 0.000 1.357 190 I CB -0.376 37.422 38.000 -0.337 0.000 1.051 190 I HN 0.192 nan 8.210 nan 0.000 0.409 191 F N 0.950 120.807 119.950 -0.156 0.000 2.161 191 F HA -0.238 4.289 4.527 0.000 0.000 0.300 191 F C 2.481 178.214 175.800 -0.111 0.000 1.089 191 F CA 0.612 58.514 58.000 -0.164 0.000 1.282 191 F CB -0.213 38.701 39.000 -0.145 0.000 1.010 191 F HN 0.003 nan 8.300 nan 0.000 0.485 192 K N -0.162 120.308 120.400 0.117 0.000 2.137 192 K HA -0.003 4.317 4.320 0.000 0.000 0.202 192 K C 1.400 178.010 176.600 0.017 0.000 1.052 192 K CA 0.751 57.075 56.287 0.062 0.000 0.961 192 K CB -0.542 31.995 32.500 0.062 0.000 0.741 192 K HN 0.314 nan 8.250 nan 0.000 0.452 193 N N 0.349 119.047 118.700 -0.003 0.000 2.387 193 N HA -0.017 4.723 4.740 0.000 0.000 0.176 193 N C 0.584 176.079 175.510 -0.025 0.000 1.022 193 N CA 0.833 53.877 53.050 -0.009 0.000 0.883 193 N CB 0.543 39.028 38.487 -0.002 0.000 1.019 193 N HN 0.221 nan 8.380 nan 0.000 0.435 194 D N -0.605 119.745 120.400 -0.083 0.000 2.318 194 D HA 0.206 4.846 4.640 0.000 0.000 0.294 194 D C -0.263 175.859 176.300 -0.296 0.000 1.091 194 D CA 0.229 54.151 54.000 -0.131 0.000 0.883 194 D CB 1.549 42.302 40.800 -0.078 0.000 1.545 194 D HN 0.022 nan 8.370 nan 0.000 0.513 195 A N 1.179 123.763 122.820 -0.393 0.000 2.497 195 A HA 0.642 4.962 4.320 0.000 0.000 0.280 195 A C -0.464 177.029 177.584 -0.151 0.000 1.065 195 A CA -0.434 51.367 52.037 -0.394 0.000 0.781 195 A CB 1.342 19.823 19.000 -0.864 0.000 1.289 195 A HN 0.084 nan 8.150 nan 0.000 0.415 196 A N 3.722 126.472 122.820 -0.118 0.000 2.406 196 A HA 0.594 4.914 4.320 0.000 0.000 0.243 196 A C -1.311 176.131 177.584 -0.236 0.000 1.082 196 A CA -0.880 51.077 52.037 -0.133 0.000 0.786 196 A CB -0.240 18.683 19.000 -0.128 0.000 1.029 196 A HN 0.534 nan 8.150 nan 0.000 0.495 197 P HA -0.224 nan 4.420 nan 0.000 0.216 197 P C 1.137 178.258 177.300 -0.299 0.000 1.150 197 P CA 1.767 64.405 63.100 -0.770 0.000 0.843 197 P CB -0.022 30.895 31.700 -1.305 0.000 0.787 198 E N -0.788 119.287 120.200 -0.208 0.000 2.463 198 E HA -0.176 4.174 4.350 0.000 0.000 0.201 198 E C 0.559 177.111 176.600 -0.080 0.000 1.045 198 E CA 0.982 57.316 56.400 -0.110 0.000 0.872 198 E CB -0.650 28.998 29.700 -0.086 0.000 0.797 198 E HN 0.262 nan 8.360 nan 0.000 0.538 199 D N 0.409 120.757 120.400 -0.086 0.000 2.431 199 D HA 0.161 4.802 4.640 0.000 0.000 0.213 199 D C -0.161 176.131 176.300 -0.012 0.000 1.130 199 D CA -0.143 53.824 54.000 -0.054 0.000 0.834 199 D CB 0.670 41.423 40.800 -0.078 0.000 0.985 199 D HN 0.141 nan 8.370 nan 0.000 0.504 200 I N 1.592 122.159 120.570 -0.005 0.000 2.328 200 I HA 0.229 4.400 4.170 0.000 0.000 0.287 200 I C 1.304 177.454 176.117 0.054 0.000 1.012 200 I CA -0.421 60.916 61.300 0.063 0.000 1.195 200 I CB 1.170 39.249 38.000 0.131 0.000 1.350 200 I HN -0.197 nan 8.210 nan 0.000 0.464 201 A N 5.428 128.286 122.820 0.064 0.000 1.970 201 A HA 0.538 4.858 4.320 0.000 0.000 0.216 201 A C 1.006 178.622 177.584 0.054 0.000 1.170 201 A CA 1.033 53.097 52.037 0.045 0.000 0.645 201 A CB 0.200 19.223 19.000 0.038 0.000 0.816 201 A HN 0.769 nan 8.150 nan 0.000 0.447 202 A N -1.332 121.534 122.820 0.077 0.000 2.604 202 A HA 0.653 4.973 4.320 0.000 0.000 0.295 202 A C -1.248 176.393 177.584 0.094 0.000 1.067 202 A CA -0.450 51.633 52.037 0.078 0.000 0.683 202 A CB 0.639 19.675 19.000 0.061 0.000 1.281 202 A HN 0.195 nan 8.150 nan 0.000 0.407 203 I N 1.603 122.236 120.570 0.105 0.000 2.362 203 I HA 0.447 4.617 4.170 0.000 0.000 0.289 203 I C -0.777 175.439 176.117 0.166 0.000 0.994 203 I CA -0.903 60.475 61.300 0.130 0.000 1.158 203 I CB 1.887 39.986 38.000 0.165 0.000 1.315 203 I HN 0.363 nan 8.210 nan 0.000 0.451 204 V N 7.700 127.713 119.914 0.166 0.000 2.435 204 V HA 0.543 4.664 4.120 0.000 0.000 0.290 204 V C -0.194 176.124 176.094 0.374 0.000 1.030 204 V CA -0.586 61.797 62.300 0.139 0.000 0.881 204 V CB 1.995 33.747 31.823 -0.119 0.000 0.983 204 V HN 0.560 nan 8.190 nan 0.000 0.445 205 I N 2.831 123.617 120.570 0.359 0.000 2.752 205 I HA 0.496 4.666 4.170 0.000 0.000 0.295 205 I C -0.759 175.559 176.117 0.334 0.000 1.219 205 I CA -0.485 61.068 61.300 0.421 0.000 1.030 205 I CB 2.803 40.948 38.000 0.242 0.000 1.259 205 I HN 0.656 nan 8.210 nan 0.000 0.423 206 E N 7.706 128.099 120.200 0.321 0.000 2.146 206 E HA 0.264 4.614 4.350 0.000 0.000 0.282 206 E C -1.988 174.737 176.600 0.207 0.000 0.989 206 E CA -1.537 54.983 56.400 0.201 0.000 0.799 206 E CB 1.366 31.108 29.700 0.069 0.000 1.088 206 E HN 0.382 nan 8.360 nan 0.000 0.397 207 P HA -0.162 nan 4.420 nan 0.000 0.216 207 P C -0.267 177.128 177.300 0.158 0.000 1.150 207 P CA 1.030 64.221 63.100 0.152 0.000 0.843 207 P CB 0.328 32.095 31.700 0.112 0.000 0.787 208 V N -0.075 119.883 119.914 0.075 0.000 2.482 208 V HA 0.160 4.280 4.120 0.000 0.000 0.295 208 V C -0.086 175.959 176.094 -0.081 0.000 1.026 208 V CA -0.856 61.446 62.300 0.003 0.000 0.856 208 V CB 1.566 33.316 31.823 -0.122 0.000 1.001 208 V HN -0.080 nan 8.190 nan 0.000 0.424 209 Q N 2.164 121.875 119.800 -0.149 0.000 2.300 209 Q HA 0.229 4.569 4.340 0.000 0.000 0.280 209 Q C 1.087 177.045 176.000 -0.070 0.000 1.033 209 Q CA 0.689 56.373 55.803 -0.200 0.000 0.903 209 Q CB 1.573 30.087 28.738 -0.374 0.000 1.195 209 Q HN 0.945 nan 8.270 nan 0.000 0.386 210 G N 2.124 110.907 108.800 -0.029 0.000 2.682 210 G HA2 -0.139 3.821 3.960 0.000 0.000 0.221 210 G HA3 -0.139 3.821 3.960 0.000 0.000 0.221 210 G C 0.813 175.783 174.900 0.117 0.000 1.386 210 G CA -0.060 45.104 45.100 0.106 0.000 0.909 210 G HN 0.533 nan 8.290 nan 0.000 0.558 211 E N 1.154 121.323 120.200 -0.052 0.000 2.267 211 E HA -0.076 4.274 4.350 0.000 0.000 0.197 211 E C 2.495 179.046 176.600 -0.082 0.000 0.998 211 E CA 0.928 57.243 56.400 -0.141 0.000 0.830 211 E CB -0.705 28.760 29.700 -0.391 0.000 0.751 211 E HN 0.373 nan 8.360 nan 0.000 0.491 212 G N -0.050 108.716 108.800 -0.057 0.000 2.679 212 G HA2 0.061 4.021 3.960 0.000 0.000 0.212 212 G HA3 0.061 4.021 3.960 0.000 0.000 0.212 212 G C 1.062 175.913 174.900 -0.083 0.000 1.137 212 G CA 0.667 45.730 45.100 -0.062 0.000 0.787 212 G HN 0.439 nan 8.290 nan 0.000 0.534 213 G N -1.507 107.194 108.800 -0.166 0.000 2.198 213 G HA2 -0.088 3.872 3.960 0.000 0.000 0.156 213 G HA3 -0.088 3.872 3.960 0.000 0.000 0.156 213 G C 0.381 174.975 174.900 -0.510 0.000 1.012 213 G CA -0.172 44.660 45.100 -0.447 0.000 0.692 213 G HN 0.636 nan 8.290 nan 0.000 0.492 214 F N -0.973 118.716 119.950 -0.436 0.000 2.985 214 F HA -0.164 4.363 4.527 0.000 0.000 0.303 214 F C 0.258 175.869 175.800 -0.316 0.000 0.976 214 F CA 0.041 57.856 58.000 -0.307 0.000 1.013 214 F CB -2.383 36.475 39.000 -0.237 0.000 1.060 214 F HN 0.474 nan 8.300 nan 0.000 0.780 215 Y N -0.415 119.932 120.300 0.079 0.000 2.331 215 Y HA 0.670 5.220 4.550 0.000 0.000 0.338 215 Y C 0.492 176.453 175.900 0.103 0.000 0.992 215 Y CA -0.653 57.495 58.100 0.079 0.000 1.121 215 Y CB 1.457 39.947 38.460 0.050 0.000 1.184 215 Y HN 0.305 nan 8.280 nan 0.000 0.469 216 A N 2.234 125.226 122.820 0.287 0.000 2.324 216 A HA 0.566 4.886 4.320 0.000 0.000 0.330 216 A C -0.248 177.454 177.584 0.198 0.000 1.165 216 A CA -0.723 51.442 52.037 0.213 0.000 0.813 216 A CB 1.213 20.278 19.000 0.109 0.000 1.197 216 A HN 0.615 nan 8.150 nan 0.000 0.484 217 S N 1.131 116.928 115.700 0.162 0.000 2.565 217 S HA 0.451 4.921 4.470 0.000 0.000 0.276 217 S C 0.696 175.341 174.600 0.075 0.000 1.326 217 S CA 0.099 58.316 58.200 0.028 0.000 1.045 217 S CB 0.140 63.389 63.200 0.082 0.000 0.918 217 S HN 1.549 nan 8.310 nan 0.000 0.505 218 S N 4.273 120.018 115.700 0.074 0.000 2.632 218 S HA 0.431 4.901 4.470 0.000 0.000 0.271 218 S C -2.114 172.550 174.600 0.106 0.000 1.260 218 S CA -1.110 57.140 58.200 0.084 0.000 1.010 218 S CB 0.735 63.980 63.200 0.075 0.000 0.965 218 S HN 0.542 nan 8.310 nan 0.000 0.534 219 P HA -0.017 nan 4.420 nan 0.000 0.217 219 P C 1.604 178.936 177.300 0.052 0.000 1.150 219 P CA 1.856 64.990 63.100 0.057 0.000 0.832 219 P CB -0.220 31.505 31.700 0.041 0.000 0.787 220 A N -0.991 121.868 122.820 0.064 0.000 1.908 220 A HA -0.229 4.091 4.320 0.000 0.000 0.218 220 A C 2.126 179.747 177.584 0.063 0.000 1.181 220 A CA 1.561 53.632 52.037 0.056 0.000 0.627 220 A CB -1.864 17.175 19.000 0.066 0.000 0.818 220 A HN 0.164 nan 8.150 nan 0.000 0.445 221 F N -0.371 119.560 119.950 -0.032 0.000 2.102 221 F HA -0.153 4.374 4.527 0.000 0.000 0.298 221 F C 2.140 177.908 175.800 -0.054 0.000 1.105 221 F CA 2.257 60.222 58.000 -0.057 0.000 1.239 221 F CB -0.302 38.629 39.000 -0.116 0.000 0.991 221 F HN 0.239 nan 8.300 nan 0.000 0.474 222 M N 0.776 120.317 119.600 -0.098 0.000 2.149 222 M HA -0.227 4.254 4.480 0.000 0.000 0.261 222 M C 2.097 178.294 176.300 -0.172 0.000 1.064 222 M CA 1.766 56.967 55.300 -0.165 0.000 1.102 222 M CB -0.672 31.929 32.600 0.002 0.000 1.369 222 M HN 0.308 nan 8.290 nan 0.000 0.408 223 Q N -1.025 118.713 119.800 -0.104 0.000 2.119 223 Q HA -0.128 4.212 4.340 0.000 0.000 0.201 223 Q C 2.147 178.083 176.000 -0.106 0.000 0.972 223 Q CA 1.509 57.269 55.803 -0.073 0.000 0.847 223 Q CB -0.129 28.592 28.738 -0.029 0.000 0.903 223 Q HN 0.513 nan 8.270 nan 0.000 0.433 224 R N -0.037 120.366 120.500 -0.162 0.000 2.092 224 R HA -0.115 4.225 4.340 0.000 0.000 0.231 224 R C 2.165 178.346 176.300 -0.199 0.000 1.119 224 R CA 0.830 56.840 56.100 -0.150 0.000 0.970 224 R CB -0.257 29.956 30.300 -0.144 0.000 0.864 224 R HN 0.165 nan 8.270 nan 0.000 0.440 225 L N 0.998 121.998 121.223 -0.371 0.000 2.093 225 L HA -0.100 4.240 4.340 0.000 0.000 0.208 225 L C 2.320 179.126 176.870 -0.107 0.000 1.085 225 L CA 1.692 56.357 54.840 -0.292 0.000 0.755 225 L CB -0.373 41.410 42.059 -0.460 0.000 0.904 225 L HN -0.089 nan 8.230 nan 0.000 0.435 226 R N 0.207 120.649 120.500 -0.096 0.000 2.081 226 R HA -0.068 4.272 4.340 0.000 0.000 0.235 226 R C 2.125 178.414 176.300 -0.019 0.000 1.131 226 R CA 1.760 57.840 56.100 -0.033 0.000 0.960 226 R CB -0.882 29.403 30.300 -0.025 0.000 0.856 226 R HN 0.451 nan 8.270 nan 0.000 0.436 227 A N 0.726 123.530 122.820 -0.028 0.000 1.898 227 A HA -0.100 4.220 4.320 0.000 0.000 0.216 227 A C 2.257 179.846 177.584 0.009 0.000 1.181 227 A CA 1.446 53.475 52.037 -0.013 0.000 0.620 227 A CB -0.740 18.253 19.000 -0.012 0.000 0.819 227 A HN 0.451 nan 8.150 nan 0.000 0.442 228 L N -0.597 120.650 121.223 0.040 0.000 2.046 228 L HA -0.219 4.122 4.340 0.000 0.000 0.208 228 L C 2.501 179.474 176.870 0.172 0.000 1.077 228 L CA 2.058 56.981 54.840 0.139 0.000 0.747 228 L CB -0.427 41.714 42.059 0.138 0.000 0.896 228 L HN 0.468 nan 8.230 nan 0.000 0.432 229 C N 0.309 119.674 119.300 0.108 0.000 2.429 229 C HA -0.148 4.313 4.460 0.000 0.000 0.277 229 C C 2.313 177.331 174.990 0.046 0.000 1.262 229 C CA 0.782 59.862 59.018 0.104 0.000 1.733 229 C CB -1.034 26.746 27.740 0.067 0.000 2.010 229 C HN 0.621 nan 8.230 nan 0.000 0.483 230 D N 0.437 120.838 120.400 0.002 0.000 2.104 230 D HA -0.164 4.477 4.640 0.000 0.000 0.194 230 D C 2.069 178.321 176.300 -0.080 0.000 0.994 230 D CA 1.289 55.267 54.000 -0.037 0.000 0.830 230 D CB -0.646 40.129 40.800 -0.041 0.000 0.959 230 D HN 0.641 nan 8.370 nan 0.000 0.452 231 E N -0.308 119.812 120.200 -0.132 0.000 2.160 231 E HA -0.198 4.152 4.350 0.000 0.000 0.195 231 E C 0.928 177.272 176.600 -0.426 0.000 0.991 231 E CA 1.029 57.249 56.400 -0.299 0.000 0.810 231 E CB 0.018 29.469 29.700 -0.414 0.000 0.742 231 E HN 0.473 nan 8.360 nan 0.000 0.466 232 H N -2.012 117.023 119.070 -0.059 0.000 2.549 232 H HA 0.282 4.838 4.556 0.000 0.000 0.279 232 H C 0.862 176.138 175.328 -0.087 0.000 1.018 232 H CA 0.301 56.284 56.048 -0.108 0.000 1.175 232 H CB 1.322 30.967 29.762 -0.195 0.000 1.485 232 H HN 0.317 nan 8.280 nan 0.000 0.543 233 G N 1.189 109.996 108.800 0.012 0.000 2.153 233 G HA2 -0.305 3.656 3.960 0.000 0.000 0.252 233 G HA3 -0.305 3.656 3.960 0.000 0.000 0.252 233 G C 0.114 175.022 174.900 0.013 0.000 0.994 233 G CA 0.219 45.316 45.100 -0.004 0.000 0.698 233 G HN 0.354 nan 8.290 nan 0.000 0.521 234 I N 1.277 121.874 120.570 0.046 0.000 2.472 234 I HA 0.331 4.501 4.170 0.000 0.000 0.290 234 I C 0.989 177.131 176.117 0.042 0.000 1.016 234 I CA -0.774 60.560 61.300 0.057 0.000 1.348 234 I CB 0.952 39.017 38.000 0.108 0.000 1.417 234 I HN -0.032 nan 8.210 nan 0.000 0.521 235 M N 6.330 125.951 119.600 0.036 0.000 2.185 235 M HA 0.226 4.706 4.480 0.000 0.000 0.357 235 M C -0.555 175.775 176.300 0.050 0.000 1.260 235 M CA -0.665 54.651 55.300 0.027 0.000 1.124 235 M CB 0.777 33.387 32.600 0.017 0.000 1.600 235 M HN 0.297 nan 8.290 nan 0.000 0.467 236 L N 5.860 127.111 121.223 0.048 0.000 2.260 236 L HA 0.482 4.822 4.340 0.000 0.000 0.289 236 L C -0.868 176.042 176.870 0.067 0.000 1.057 236 L CA 0.191 55.072 54.840 0.069 0.000 0.811 236 L CB 0.154 42.249 42.059 0.060 0.000 1.184 236 L HN 0.566 nan 8.230 nan 0.000 0.429 237 I N 5.650 126.268 120.570 0.079 0.000 2.330 237 I HA 0.460 4.630 4.170 0.000 0.000 0.289 237 I C 0.150 176.323 176.117 0.093 0.000 1.001 237 I CA -0.598 60.742 61.300 0.066 0.000 1.193 237 I CB 1.544 39.570 38.000 0.043 0.000 1.345 237 I HN 0.769 nan 8.210 nan 0.000 0.461 238 A N 4.935 127.804 122.820 0.082 0.000 2.260 238 A HA 0.281 4.601 4.320 0.000 0.000 0.312 238 A C -0.411 177.244 177.584 0.118 0.000 1.321 238 A CA -0.447 51.653 52.037 0.105 0.000 0.928 238 A CB 0.261 19.307 19.000 0.076 0.000 1.158 238 A HN 0.668 nan 8.150 nan 0.000 0.542 239 D N 2.616 123.118 120.400 0.170 0.000 2.411 239 D HA 0.157 4.797 4.640 0.000 0.000 0.225 239 D C 0.290 176.702 176.300 0.185 0.000 1.156 239 D CA 0.123 54.237 54.000 0.191 0.000 0.874 239 D CB 0.598 41.586 40.800 0.315 0.000 1.034 239 D HN 0.572 nan 8.370 nan 0.000 0.502 240 E N 2.857 123.177 120.200 0.199 0.000 2.569 240 E HA 0.048 4.399 4.350 0.000 0.000 0.205 240 E C 1.597 178.340 176.600 0.239 0.000 1.006 240 E CA -0.124 56.423 56.400 0.245 0.000 0.985 240 E CB 1.010 30.961 29.700 0.417 0.000 1.060 240 E HN 0.320 nan 8.360 nan 0.000 0.460 241 V N 1.079 121.105 119.914 0.187 0.000 2.324 241 V HA -0.320 3.800 4.120 0.000 0.000 0.250 241 V C 2.370 178.529 176.094 0.108 0.000 1.060 241 V CA 2.251 64.643 62.300 0.154 0.000 1.042 241 V CB -0.200 31.697 31.823 0.123 0.000 0.650 241 V HN 0.333 nan 8.190 nan 0.000 0.450 242 Q N -0.752 119.092 119.800 0.073 0.000 2.390 242 Q HA -0.068 4.272 4.340 0.000 0.000 0.216 242 Q C 2.308 178.284 176.000 -0.039 0.000 0.916 242 Q CA 0.999 56.812 55.803 0.016 0.000 0.911 242 Q CB 0.152 28.892 28.738 0.002 0.000 1.035 242 Q HN 0.746 nan 8.270 nan 0.000 0.541 243 S N -0.621 115.061 115.700 -0.030 0.000 2.453 243 S HA 0.081 4.551 4.470 0.000 0.000 0.231 243 S C 1.107 175.670 174.600 -0.062 0.000 1.005 243 S CA 0.284 58.442 58.200 -0.069 0.000 0.949 243 S CB -0.161 63.023 63.200 -0.026 0.000 0.774 243 S HN 0.370 nan 8.310 nan 0.000 0.510 244 G N 0.160 108.953 108.800 -0.012 0.000 2.553 244 G HA2 0.475 4.435 3.960 0.000 0.000 0.278 244 G HA3 0.475 4.435 3.960 0.000 0.000 0.278 244 G C 0.557 175.240 174.900 -0.362 0.000 1.349 244 G CA -0.456 44.528 45.100 -0.193 0.000 1.037 244 G HN 1.346 nan 8.290 nan 0.000 0.508 245 A N -2.332 120.067 122.820 -0.702 0.000 2.687 245 A HA 0.263 4.583 4.320 0.000 0.000 0.299 245 A C 2.044 179.309 177.584 -0.532 0.000 1.497 245 A CA 1.813 53.481 52.037 -0.614 0.000 0.751 245 A CB -1.507 17.334 19.000 -0.266 0.000 1.048 245 A HN 2.989 nan 8.150 nan 0.000 0.464 246 G N -1.578 106.878 108.800 -0.574 0.000 2.184 246 G HA2 -0.369 3.591 3.960 0.000 0.000 0.264 246 G HA3 -0.369 3.591 3.960 0.000 0.000 0.264 246 G C 0.838 175.701 174.900 -0.062 0.000 0.975 246 G CA 1.324 46.256 45.100 -0.280 0.000 0.642 246 G HN 1.527 nan 8.290 nan 0.000 0.536 247 R N 0.993 121.436 120.500 -0.096 0.000 2.105 247 R HA -0.030 4.310 4.340 0.000 0.000 0.239 247 R C 2.813 179.065 176.300 -0.080 0.000 1.135 247 R CA 2.598 58.656 56.100 -0.070 0.000 0.967 247 R CB -0.680 29.553 30.300 -0.111 0.000 0.861 247 R HN 0.699 nan 8.270 nan 0.000 0.442 248 T N -3.974 110.523 114.554 -0.094 0.000 3.169 248 T HA 0.278 4.629 4.350 0.000 0.000 0.250 248 T C 1.258 175.932 174.700 -0.044 0.000 1.111 248 T CA 0.426 62.482 62.100 -0.074 0.000 1.010 248 T CB 0.444 69.271 68.868 -0.068 0.000 0.984 248 T HN 0.383 nan 8.240 nan 0.000 0.537 249 G N 1.031 109.811 108.800 -0.033 0.000 2.232 249 G HA2 -0.190 3.770 3.960 0.000 0.000 0.226 249 G HA3 -0.190 3.770 3.960 0.000 0.000 0.226 249 G C 0.279 175.166 174.900 -0.022 0.000 0.996 249 G CA 0.134 45.226 45.100 -0.013 0.000 0.626 249 G HN 1.169 nan 8.290 nan 0.000 0.509 250 T N -1.638 112.885 114.554 -0.051 0.000 2.930 250 T HA 0.697 5.047 4.350 0.000 0.000 0.290 250 T C 1.131 175.731 174.700 -0.166 0.000 1.052 250 T CA -0.031 62.027 62.100 -0.069 0.000 1.017 250 T CB 2.159 71.008 68.868 -0.033 0.000 1.137 250 T HN 0.716 nan 8.240 nan 0.000 0.511 251 L N -0.174 120.908 121.223 -0.236 0.000 2.017 251 L HA 0.330 4.671 4.340 0.000 0.000 0.208 251 L C -0.116 176.314 176.870 -0.735 0.000 1.073 251 L CA 1.615 56.140 54.840 -0.524 0.000 0.745 251 L CB -0.507 41.257 42.059 -0.493 0.000 0.894 251 L HN 0.701 nan 8.230 nan 0.000 0.432 252 F N -2.066 117.808 119.950 -0.126 0.000 2.495 252 F HA 0.474 5.001 4.527 0.000 0.000 0.327 252 F C 1.150 176.918 175.800 -0.054 0.000 1.103 252 F CA -0.300 57.650 58.000 -0.084 0.000 0.949 252 F CB 1.351 40.307 39.000 -0.073 0.000 1.142 252 F HN -0.106 nan 8.300 nan 0.000 0.457 253 A N 3.226 126.123 122.820 0.128 0.000 1.978 253 A HA -0.151 4.169 4.320 0.000 0.000 0.220 253 A C 2.112 179.749 177.584 0.088 0.000 1.170 253 A CA 1.411 53.491 52.037 0.072 0.000 0.636 253 A CB -0.424 18.608 19.000 0.053 0.000 0.810 253 A HN 0.742 nan 8.150 nan 0.000 0.448 254 M N -0.078 119.594 119.600 0.120 0.000 2.346 254 M HA -0.148 4.332 4.480 0.000 0.000 0.263 254 M C 1.626 177.963 176.300 0.061 0.000 1.064 254 M CA 1.144 56.493 55.300 0.082 0.000 1.083 254 M CB -1.339 31.301 32.600 0.067 0.000 1.399 254 M HN 0.556 nan 8.290 nan 0.000 0.435 255 E N -0.040 120.201 120.200 0.069 0.000 2.204 255 E HA -0.200 4.150 4.350 0.000 0.000 0.195 255 E C 1.636 178.254 176.600 0.029 0.000 0.990 255 E CA 0.852 57.276 56.400 0.041 0.000 0.821 255 E CB -0.108 29.616 29.700 0.040 0.000 0.750 255 E HN 0.663 nan 8.360 nan 0.000 0.477 256 Q N -0.589 119.231 119.800 0.033 0.000 2.360 256 Q HA 0.104 4.444 4.340 0.000 0.000 0.202 256 Q C 1.530 177.549 176.000 0.032 0.000 0.915 256 Q CA 0.162 55.982 55.803 0.027 0.000 0.943 256 Q CB 0.391 29.143 28.738 0.024 0.000 1.064 256 Q HN 0.230 nan 8.270 nan 0.000 0.511 257 M N -1.268 118.355 119.600 0.037 0.000 2.541 257 M HA 0.156 4.636 4.480 0.000 0.000 0.252 257 M C 1.241 177.558 176.300 0.029 0.000 1.125 257 M CA 0.933 56.257 55.300 0.039 0.000 1.091 257 M CB -0.021 32.606 32.600 0.046 0.000 1.420 257 M HN 0.381 nan 8.290 nan 0.000 0.486 258 G N 1.299 110.114 108.800 0.025 0.000 2.179 258 G HA2 -0.202 3.758 3.960 0.000 0.000 0.260 258 G HA3 -0.202 3.758 3.960 0.000 0.000 0.260 258 G C 0.189 175.101 174.900 0.021 0.000 0.977 258 G CA 0.363 45.475 45.100 0.020 0.000 0.641 258 G HN 0.544 nan 8.290 nan 0.000 0.533 259 V N -3.515 116.414 119.914 0.026 0.000 3.114 259 V HA 0.985 5.105 4.120 0.000 0.000 0.308 259 V C -0.024 176.098 176.094 0.047 0.000 1.168 259 V CA -0.728 61.593 62.300 0.035 0.000 1.015 259 V CB 1.605 33.443 31.823 0.024 0.000 1.050 259 V HN 1.809 nan 8.190 nan 0.000 0.433 260 A N 2.892 125.761 122.820 0.081 0.000 2.337 260 A HA 1.008 5.328 4.320 0.000 0.000 0.329 260 A C -2.456 175.209 177.584 0.135 0.000 1.146 260 A CA -1.788 50.313 52.037 0.107 0.000 0.800 260 A CB 1.230 20.328 19.000 0.164 0.000 1.220 260 A HN 0.837 nan 8.150 nan 0.000 0.472 261 P HA 0.273 nan 4.420 nan 0.000 0.279 261 P C -0.504 176.879 177.300 0.138 0.000 1.276 261 P CA -0.258 62.898 63.100 0.093 0.000 0.801 261 P CB 1.194 32.931 31.700 0.061 0.000 1.127 262 D N -0.606 119.841 120.400 0.078 0.000 2.213 262 D HA 0.122 4.762 4.640 0.000 0.000 0.205 262 D C 0.475 176.816 176.300 0.069 0.000 0.961 262 D CA 1.156 55.184 54.000 0.048 0.000 0.853 262 D CB 0.372 41.167 40.800 -0.008 0.000 0.967 262 D HN 0.248 nan 8.370 nan 0.000 0.496 263 L N -0.195 121.059 121.223 0.052 0.000 2.445 263 L HA 0.335 4.676 4.340 0.000 0.000 0.262 263 L C -0.753 176.128 176.870 0.018 0.000 0.974 263 L CA -0.402 54.459 54.840 0.034 0.000 0.822 263 L CB 2.814 44.885 42.059 0.020 0.000 1.339 263 L HN -0.348 nan 8.230 nan 0.000 0.409 264 T N 0.221 114.772 114.554 -0.005 0.000 2.881 264 T HA 0.541 4.891 4.350 0.000 0.000 0.290 264 T C -0.333 174.379 174.700 0.021 0.000 1.000 264 T CA -0.618 61.465 62.100 -0.029 0.000 0.978 264 T CB 1.759 70.511 68.868 -0.193 0.000 0.997 264 T HN 0.664 nan 8.240 nan 0.000 0.443 265 T N 0.970 115.550 114.554 0.045 0.000 2.902 265 T HA 0.855 5.205 4.350 0.000 0.000 0.283 265 T C -0.591 174.202 174.700 0.156 0.000 1.009 265 T CA -0.840 61.256 62.100 -0.007 0.000 1.051 265 T CB 0.652 69.515 68.868 -0.008 0.000 0.999 265 T HN 0.534 nan 8.240 nan 0.000 0.474 266 F N -0.731 119.266 119.950 0.078 0.000 2.631 266 F HA 0.962 5.489 4.527 0.000 0.000 0.308 266 F C -0.330 175.523 175.800 0.088 0.000 1.097 266 F CA -1.112 56.977 58.000 0.147 0.000 0.952 266 F CB 1.075 40.231 39.000 0.261 0.000 1.307 266 F HN 1.001 nan 8.300 nan 0.000 0.450 267 A N 1.065 124.060 122.820 0.291 0.000 5.810 267 A HA 0.598 4.918 4.320 0.000 0.000 0.151 267 A C 0.277 177.953 177.584 0.153 0.000 0.903 267 A CA -0.154 51.983 52.037 0.166 0.000 1.207 267 A CB -0.413 18.624 19.000 0.061 0.000 2.339 267 A HN 0.886 nan 8.150 nan 0.000 1.102 268 K N -1.046 119.411 120.400 0.095 0.000 2.026 268 K HA -0.291 4.030 4.320 0.000 0.000 0.145 268 K C 1.475 178.115 176.600 0.067 0.000 0.872 268 K CA 2.183 58.509 56.287 0.065 0.000 0.349 268 K CB -1.579 30.951 32.500 0.050 0.000 0.715 268 K HN 0.510 nan 8.250 nan 0.000 0.815 269 S N 0.547 116.279 115.700 0.053 0.000 2.547 269 S HA -0.044 4.427 4.470 0.000 0.000 0.235 269 S C 1.594 176.236 174.600 0.069 0.000 0.980 269 S CA 0.767 59.002 58.200 0.058 0.000 0.941 269 S CB -0.174 63.058 63.200 0.055 0.000 0.763 269 S HN 0.330 nan 8.310 nan 0.000 0.532 270 I N 1.803 122.417 120.570 0.073 0.000 2.335 270 I HA -0.161 4.009 4.170 0.000 0.000 0.251 270 I C 1.742 177.911 176.117 0.086 0.000 1.129 270 I CA 1.243 62.577 61.300 0.057 0.000 1.402 270 I CB -0.200 37.908 38.000 0.180 0.000 1.069 270 I HN 0.238 nan 8.210 nan 0.000 0.424 271 A N -0.742 122.156 122.820 0.131 0.000 2.503 271 A HA 0.545 4.866 4.320 0.000 0.000 0.263 271 A C 1.536 179.269 177.584 0.248 0.000 1.258 271 A CA 0.243 52.384 52.037 0.173 0.000 0.936 271 A CB -0.791 18.333 19.000 0.206 0.000 1.070 271 A HN 0.675 nan 8.150 nan 0.000 0.522 272 G N -0.798 108.106 108.800 0.172 0.000 2.341 272 G HA2 0.130 4.090 3.960 0.000 0.000 0.292 272 G HA3 0.130 4.090 3.960 0.000 0.000 0.292 272 G C 1.319 176.302 174.900 0.138 0.000 1.021 272 G CA 1.019 46.213 45.100 0.157 0.000 0.905 272 G HN 2.147 nan 8.290 nan 0.000 0.508 273 G N -2.894 105.930 108.800 0.040 0.000 2.148 273 G HA2 0.049 4.009 3.960 0.000 0.000 0.157 273 G HA3 0.049 4.009 3.960 0.000 0.000 0.157 273 G C -0.010 174.540 174.900 -0.584 0.000 1.012 273 G CA 0.009 44.973 45.100 -0.226 0.000 0.677 273 G HN 1.101 nan 8.290 nan 0.000 0.506 274 F N 0.126 120.089 119.950 0.022 0.000 2.563 274 F HA 0.604 5.131 4.527 0.000 0.000 0.316 274 F C -2.258 173.552 175.800 0.018 0.000 1.076 274 F CA -2.664 55.347 58.000 0.018 0.000 0.921 274 F CB 2.092 41.105 39.000 0.022 0.000 1.209 274 F HN -0.192 nan 8.300 nan 0.000 0.462 275 P HA 0.270 nan 4.420 nan 0.000 0.268 275 P C -1.179 176.182 177.300 0.101 0.000 1.282 275 P CA 0.246 63.394 63.100 0.081 0.000 0.880 275 P CB 0.435 32.153 31.700 0.030 0.000 0.971 276 L N 3.079 124.360 121.223 0.096 0.000 2.506 276 L HA 0.841 5.181 4.340 0.000 0.000 0.257 276 L C -1.528 175.377 176.870 0.058 0.000 0.964 276 L CA -0.647 54.243 54.840 0.083 0.000 0.836 276 L CB 2.050 44.177 42.059 0.113 0.000 1.384 276 L HN 0.388 nan 8.230 nan 0.000 0.410 277 A N 1.703 124.509 122.820 -0.023 0.000 2.602 277 A HA 1.026 5.346 4.320 0.000 0.000 0.290 277 A C -0.754 176.561 177.584 -0.447 0.000 1.114 277 A CA -0.042 51.894 52.037 -0.168 0.000 0.683 277 A CB 1.490 20.416 19.000 -0.124 0.000 1.281 277 A HN 1.497 nan 8.150 nan 0.000 0.416 278 G N -1.618 106.575 108.800 -1.012 0.000 2.506 278 G HA2 0.638 4.598 3.960 0.000 0.000 0.292 278 G HA3 0.638 4.598 3.960 0.000 0.000 0.292 278 G C -2.042 172.208 174.900 -1.084 0.000 1.425 278 G CA -0.034 44.408 45.100 -1.097 0.000 0.788 278 G HN 1.464 nan 8.290 nan 0.000 0.490 279 V N 0.118 119.751 119.914 -0.469 0.000 2.577 279 V HA 0.736 4.856 4.120 0.000 0.000 0.303 279 V C -0.370 175.740 176.094 0.026 0.000 1.042 279 V CA -0.617 61.573 62.300 -0.183 0.000 0.872 279 V CB 1.912 33.668 31.823 -0.111 0.000 0.998 279 V HN 0.857 nan 8.190 nan 0.000 0.423 280 T N 3.270 117.892 114.554 0.115 0.000 2.824 280 T HA 0.826 5.176 4.350 0.000 0.000 0.282 280 T C 0.162 174.893 174.700 0.051 0.000 0.993 280 T CA -0.314 61.847 62.100 0.103 0.000 0.967 280 T CB 1.741 70.664 68.868 0.091 0.000 0.960 280 T HN 1.109 nan 8.240 nan 0.000 0.441 281 G N 1.258 110.099 108.800 0.067 0.000 2.682 281 G HA2 0.581 4.541 3.960 0.000 0.000 0.290 281 G HA3 0.581 4.541 3.960 0.000 0.000 0.290 281 G C -1.121 173.873 174.900 0.156 0.000 1.425 281 G CA -1.059 44.100 45.100 0.098 0.000 0.807 281 G HN 0.717 nan 8.290 nan 0.000 0.482 282 R N 0.168 120.785 120.500 0.195 0.000 2.494 282 R HA 0.211 4.552 4.340 0.000 0.000 0.291 282 R C 1.709 178.055 176.300 0.075 0.000 0.953 282 R CA 0.738 56.927 56.100 0.149 0.000 1.098 282 R CB 0.509 30.698 30.300 -0.184 0.000 0.911 282 R HN 0.647 nan 8.270 nan 0.000 0.407 283 A N 4.711 127.592 122.820 0.100 0.000 1.903 283 A HA -0.254 4.067 4.320 0.000 0.000 0.219 283 A C 1.674 179.271 177.584 0.023 0.000 1.191 283 A CA 1.973 54.045 52.037 0.060 0.000 0.638 283 A CB -0.353 18.685 19.000 0.065 0.000 0.823 283 A HN 0.886 nan 8.150 nan 0.000 0.451 284 E N -0.485 119.713 120.200 -0.002 0.000 2.150 284 E HA -0.053 4.297 4.350 0.000 0.000 0.193 284 E C 1.947 178.534 176.600 -0.021 0.000 0.985 284 E CA 1.040 57.430 56.400 -0.017 0.000 0.814 284 E CB -0.463 29.214 29.700 -0.037 0.000 0.752 284 E HN 0.386 nan 8.360 nan 0.000 0.466 285 V N 0.608 120.505 119.914 -0.028 0.000 2.283 285 V HA -0.238 3.882 4.120 0.000 0.000 0.243 285 V C 2.136 178.225 176.094 -0.008 0.000 1.039 285 V CA 1.466 63.752 62.300 -0.024 0.000 1.016 285 V CB -0.406 31.397 31.823 -0.033 0.000 0.650 285 V HN 0.302 nan 8.190 nan 0.000 0.449 286 M N -0.170 119.433 119.600 0.006 0.000 2.106 286 M HA -0.190 4.290 4.480 0.000 0.000 0.259 286 M C 1.750 178.057 176.300 0.011 0.000 1.068 286 M CA 1.636 56.944 55.300 0.013 0.000 1.100 286 M CB -1.280 31.338 32.600 0.029 0.000 1.351 286 M HN 0.333 nan 8.290 nan 0.000 0.404 287 D N 0.189 120.595 120.400 0.010 0.000 2.363 287 D HA 0.102 4.742 4.640 0.000 0.000 0.226 287 D C 1.783 178.084 176.300 0.001 0.000 1.020 287 D CA 0.529 54.534 54.000 0.008 0.000 0.892 287 D CB 0.051 40.857 40.800 0.009 0.000 0.900 287 D HN 0.287 nan 8.370 nan 0.000 0.531 288 A N 0.158 122.976 122.820 -0.005 0.000 2.019 288 A HA -0.065 4.256 4.320 0.000 0.000 0.219 288 A C 1.319 178.898 177.584 -0.008 0.000 1.164 288 A CA 0.472 52.503 52.037 -0.009 0.000 0.644 288 A CB -0.030 18.962 19.000 -0.014 0.000 0.805 288 A HN 0.079 nan 8.150 nan 0.000 0.449 289 V N 0.590 120.500 119.914 -0.006 0.000 2.555 289 V HA 0.445 4.565 4.120 0.000 0.000 0.286 289 V C 0.898 176.991 176.094 -0.003 0.000 1.044 289 V CA -0.459 61.837 62.300 -0.007 0.000 1.026 289 V CB 0.616 32.435 31.823 -0.007 0.000 0.981 289 V HN 0.515 nan 8.190 nan 0.000 0.480 290 A N 7.063 129.880 122.820 -0.005 0.000 2.366 290 A HA 0.540 4.860 4.320 0.000 0.000 0.249 290 A C -2.165 175.419 177.584 -0.000 0.000 1.084 290 A CA -1.194 50.841 52.037 -0.003 0.000 0.794 290 A CB -0.428 18.569 19.000 -0.005 0.000 1.034 290 A HN 0.745 nan 8.150 nan 0.000 0.491 291 P HA 0.242 nan 4.420 nan 0.000 0.262 291 P C 0.986 178.286 177.300 0.001 0.000 1.182 291 P CA 2.078 65.179 63.100 0.002 0.000 0.761 291 P CB 0.512 32.211 31.700 -0.002 0.000 0.795 292 G N 2.565 111.368 108.800 0.005 0.000 2.195 292 G HA2 -0.231 3.729 3.960 0.000 0.000 0.246 292 G HA3 -0.231 3.729 3.960 0.000 0.000 0.246 292 G C 1.151 176.054 174.900 0.004 0.000 0.984 292 G CA 0.126 45.229 45.100 0.004 0.000 0.633 292 G HN 0.765 nan 8.290 nan 0.000 0.525 293 G N -0.276 108.526 108.800 0.003 0.000 2.813 293 G HA2 0.477 4.437 3.960 0.000 0.000 0.209 293 G HA3 0.477 4.437 3.960 0.000 0.000 0.209 293 G C 0.556 175.458 174.900 0.002 0.000 1.150 293 G CA 0.681 45.780 45.100 -0.001 0.000 0.785 293 G HN 0.594 nan 8.290 nan 0.000 0.535 294 L N -0.798 120.434 121.223 0.014 0.000 2.388 294 L HA 0.795 5.135 4.340 0.000 0.000 0.264 294 L C 0.405 177.300 176.870 0.042 0.000 0.998 294 L CA -0.492 54.361 54.840 0.023 0.000 0.817 294 L CB 2.381 44.456 42.059 0.027 0.000 1.338 294 L HN 0.207 nan 8.230 nan 0.000 0.414 295 G N 0.533 109.363 108.800 0.050 0.000 2.399 295 G HA2 0.560 4.520 3.960 0.000 0.000 0.256 295 G HA3 0.560 4.520 3.960 0.000 0.000 0.256 295 G C -0.968 173.979 174.900 0.078 0.000 1.236 295 G CA 0.105 45.251 45.100 0.075 0.000 0.914 295 G HN 1.070 nan 8.290 nan 0.000 0.482 296 G N -2.294 106.557 108.800 0.086 0.000 2.301 296 G HA2 0.512 4.472 3.960 0.000 0.000 0.290 296 G HA3 0.512 4.472 3.960 0.000 0.000 0.290 296 G C 0.390 175.355 174.900 0.108 0.000 1.669 296 G CA 0.725 45.873 45.100 0.081 0.000 0.945 296 G HN 1.233 nan 8.290 nan 0.000 0.710 297 T N 1.017 115.591 114.554 0.034 0.000 2.643 297 T HA -0.130 4.220 4.350 0.000 0.000 0.264 297 T C 1.874 176.722 174.700 0.246 0.000 1.045 297 T CA 2.451 64.570 62.100 0.032 0.000 1.155 297 T CB -0.241 68.472 68.868 -0.258 0.000 0.863 297 T HN 0.500 nan 8.240 nan 0.000 0.420 298 Y N 1.471 121.914 120.300 0.238 0.000 2.544 298 Y HA 0.536 5.087 4.550 0.000 0.000 0.286 298 Y C 1.567 177.630 175.900 0.271 0.000 1.141 298 Y CA -1.126 57.141 58.100 0.277 0.000 1.299 298 Y CB -1.090 37.465 38.460 0.159 0.000 1.030 298 Y HN 0.145 nan 8.280 nan 0.000 0.543 299 A N 0.913 123.956 122.820 0.372 0.000 2.608 299 A HA 0.242 4.562 4.320 0.000 0.000 0.246 299 A C 1.635 179.437 177.584 0.363 0.000 0.998 299 A CA 1.049 53.263 52.037 0.294 0.000 0.796 299 A CB -0.958 18.194 19.000 0.254 0.000 0.895 299 A HN 1.049 nan 8.150 nan 0.000 0.508 300 G N 2.256 111.166 108.800 0.184 0.000 2.338 300 G HA2 -0.299 3.661 3.960 0.000 0.000 0.296 300 G HA3 -0.299 3.661 3.960 0.000 0.000 0.296 300 G C 0.084 175.206 174.900 0.370 0.000 1.040 300 G CA 0.626 45.788 45.100 0.104 0.000 1.004 300 G HN 1.617 nan 8.290 nan 0.000 0.509 301 N N 0.375 119.239 118.700 0.274 0.000 2.292 301 N HA 0.203 4.943 4.740 0.000 0.000 0.258 301 N C -0.106 175.478 175.510 0.123 0.000 1.261 301 N CA -0.366 52.818 53.050 0.224 0.000 0.845 301 N CB 0.728 39.306 38.487 0.153 0.000 1.064 301 N HN 0.107 nan 8.380 nan 0.000 0.471 302 P HA -0.203 nan 4.420 nan 0.000 0.216 302 P C 1.090 178.356 177.300 -0.057 0.000 1.157 302 P CA 1.467 64.462 63.100 -0.175 0.000 0.880 302 P CB 0.104 31.549 31.700 -0.425 0.000 0.791 303 I N -1.108 119.428 120.570 -0.056 0.000 2.252 303 I HA -0.219 3.952 4.170 0.000 0.000 0.245 303 I C 2.304 178.344 176.117 -0.129 0.000 1.102 303 I CA 1.414 62.658 61.300 -0.094 0.000 1.385 303 I CB -0.720 37.238 38.000 -0.069 0.000 1.064 303 I HN -0.087 nan 8.210 nan 0.000 0.414 304 A N -0.182 122.632 122.820 -0.010 0.000 1.930 304 A HA -0.197 4.123 4.320 0.000 0.000 0.217 304 A C 2.444 180.042 177.584 0.023 0.000 1.175 304 A CA 1.453 53.518 52.037 0.047 0.000 0.627 304 A CB -1.101 17.986 19.000 0.144 0.000 0.815 304 A HN 0.517 nan 8.150 nan 0.000 0.443 305 C N -0.754 118.570 119.300 0.041 0.000 2.413 305 C HA -0.104 4.356 4.460 0.000 0.000 0.276 305 C C 2.892 177.891 174.990 0.015 0.000 1.236 305 C CA 1.385 60.432 59.018 0.049 0.000 1.735 305 C CB -1.277 26.539 27.740 0.126 0.000 2.031 305 C HN 0.671 nan 8.230 nan 0.000 0.474 306 V N 0.444 120.348 119.914 -0.016 0.000 2.515 306 V HA -0.011 4.109 4.120 0.000 0.000 0.250 306 V C 2.446 178.492 176.094 -0.080 0.000 1.058 306 V CA 2.048 64.325 62.300 -0.039 0.000 1.064 306 V CB -1.463 30.330 31.823 -0.051 0.000 0.675 306 V HN 0.415 nan 8.190 nan 0.000 0.461 307 A N 1.035 123.766 122.820 -0.150 0.000 1.877 307 A HA 0.010 4.330 4.320 0.000 0.000 0.216 307 A C 2.539 180.104 177.584 -0.032 0.000 1.186 307 A CA 2.636 54.573 52.037 -0.167 0.000 0.620 307 A CB -1.211 17.598 19.000 -0.320 0.000 0.822 307 A HN 0.989 nan 8.150 nan 0.000 0.443 308 A N -0.359 122.464 122.820 0.004 0.000 1.902 308 A HA -0.042 4.278 4.320 0.000 0.000 0.217 308 A C 2.178 179.760 177.584 -0.004 0.000 1.181 308 A CA 1.496 53.547 52.037 0.022 0.000 0.623 308 A CB -0.637 18.384 19.000 0.036 0.000 0.818 308 A HN 0.478 nan 8.150 nan 0.000 0.443 309 L N -1.010 120.207 121.223 -0.010 0.000 2.042 309 L HA -0.216 4.124 4.340 0.000 0.000 0.210 309 L C 2.675 179.536 176.870 -0.015 0.000 1.076 309 L CA 1.808 56.641 54.840 -0.012 0.000 0.749 309 L CB -0.417 41.642 42.059 -0.001 0.000 0.893 309 L HN 0.406 nan 8.230 nan 0.000 0.432 310 E N -0.172 120.015 120.200 -0.022 0.000 2.106 310 E HA -0.142 4.208 4.350 0.000 0.000 0.192 310 E C 2.136 178.713 176.600 -0.039 0.000 0.984 310 E CA 0.837 57.218 56.400 -0.033 0.000 0.806 310 E CB -0.086 29.589 29.700 -0.042 0.000 0.750 310 E HN 0.160 nan 8.360 nan 0.000 0.458 311 V N 0.562 120.472 119.914 -0.008 0.000 2.332 311 V HA -0.262 3.858 4.120 0.000 0.000 0.248 311 V C 2.336 178.515 176.094 0.142 0.000 1.055 311 V CA 1.668 63.995 62.300 0.046 0.000 1.038 311 V CB -0.420 31.463 31.823 0.100 0.000 0.651 311 V HN 0.321 nan 8.190 nan 0.000 0.450 312 L N -0.762 120.496 121.223 0.058 0.000 2.131 312 L HA -0.189 4.151 4.340 0.000 0.000 0.210 312 L C 2.549 179.457 176.870 0.063 0.000 1.092 312 L CA 1.593 56.453 54.840 0.033 0.000 0.759 312 L CB -0.549 41.477 42.059 -0.056 0.000 0.903 312 L HN 0.294 nan 8.230 nan 0.000 0.435 313 K N -0.480 119.933 120.400 0.022 0.000 2.057 313 K HA -0.104 4.216 4.320 0.000 0.000 0.206 313 K C 2.068 178.667 176.600 -0.002 0.000 1.050 313 K CA 0.993 57.284 56.287 0.007 0.000 0.935 313 K CB -0.171 32.322 32.500 -0.011 0.000 0.715 313 K HN 0.067 nan 8.250 nan 0.000 0.439 314 V N 1.009 120.891 119.914 -0.053 0.000 2.332 314 V HA -0.242 3.878 4.120 0.000 0.000 0.248 314 V C 1.944 177.975 176.094 -0.105 0.000 1.055 314 V CA 1.709 63.918 62.300 -0.152 0.000 1.038 314 V CB -0.516 31.064 31.823 -0.405 0.000 0.651 314 V HN 0.178 nan 8.190 nan 0.000 0.450 315 F N 0.533 120.417 119.950 -0.111 0.000 2.126 315 F HA -0.213 4.314 4.527 0.000 0.000 0.299 315 F C 2.460 178.221 175.800 -0.066 0.000 1.096 315 F CA 2.191 60.138 58.000 -0.089 0.000 1.255 315 F CB -0.239 38.700 39.000 -0.102 0.000 0.997 315 F HN 0.206 nan 8.300 nan 0.000 0.479 316 E N 0.144 120.419 120.200 0.125 0.000 2.028 316 E HA -0.196 4.155 4.350 0.000 0.000 0.190 316 E C 2.096 178.710 176.600 0.023 0.000 0.984 316 E CA 1.499 57.934 56.400 0.059 0.000 0.800 316 E CB -0.311 29.410 29.700 0.035 0.000 0.758 316 E HN 0.412 nan 8.360 nan 0.000 0.448 317 Q N -0.015 119.790 119.800 0.007 0.000 2.096 317 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 317 Q C 1.494 177.489 176.000 -0.009 0.000 0.982 317 Q CA 1.724 57.526 55.803 -0.001 0.000 0.850 317 Q CB -0.037 28.699 28.738 -0.003 0.000 0.901 317 Q HN 0.383 nan 8.270 nan 0.000 0.422 318 E N 0.310 120.491 120.200 -0.031 0.000 2.444 318 E HA 0.006 4.357 4.350 0.000 0.000 0.191 318 E C -0.309 176.260 176.600 -0.051 0.000 1.041 318 E CA -0.323 56.053 56.400 -0.041 0.000 0.883 318 E CB 0.150 29.817 29.700 -0.055 0.000 1.024 318 E HN 0.213 nan 8.360 nan 0.000 0.470 319 N N 1.155 119.837 118.700 -0.029 0.000 2.714 319 N HA -0.217 4.523 4.740 0.000 0.000 0.252 319 N C 0.297 175.788 175.510 -0.032 0.000 1.014 319 N CA 0.251 53.294 53.050 -0.012 0.000 0.735 319 N CB -1.220 37.263 38.487 -0.007 0.000 0.924 319 N HN 0.320 nan 8.380 nan 0.000 0.540 320 L N -0.529 120.639 121.223 -0.091 0.000 2.265 320 L HA -0.144 4.196 4.340 0.000 0.000 0.215 320 L C 2.189 179.064 176.870 0.009 0.000 1.117 320 L CA 0.827 55.561 54.840 -0.177 0.000 0.782 320 L CB -0.234 41.408 42.059 -0.695 0.000 0.914 320 L HN 0.375 nan 8.230 nan 0.000 0.441 321 L N -0.650 120.656 121.223 0.138 0.000 2.056 321 L HA -0.213 4.127 4.340 0.000 0.000 0.207 321 L C 2.671 179.567 176.870 0.043 0.000 1.078 321 L CA 1.001 55.913 54.840 0.121 0.000 0.749 321 L CB -0.368 41.746 42.059 0.093 0.000 0.901 321 L HN 0.272 nan 8.230 nan 0.000 0.433 322 Q N 0.736 120.551 119.800 0.025 0.000 2.079 322 Q HA -0.185 4.155 4.340 0.000 0.000 0.200 322 Q C 2.074 178.072 176.000 -0.003 0.000 0.974 322 Q CA 1.652 57.459 55.803 0.008 0.000 0.840 322 Q CB 0.014 28.754 28.738 0.004 0.000 0.898 322 Q HN 0.266 nan 8.270 nan 0.000 0.430 323 K N -0.345 120.046 120.400 -0.015 0.000 2.103 323 K HA -0.112 4.208 4.320 0.000 0.000 0.207 323 K C 2.028 178.612 176.600 -0.028 0.000 1.048 323 K CA 1.097 57.366 56.287 -0.029 0.000 0.930 323 K CB -0.285 32.183 32.500 -0.054 0.000 0.716 323 K HN 0.296 nan 8.250 nan 0.000 0.444 324 A N 1.863 124.672 122.820 -0.018 0.000 1.883 324 A HA -0.244 4.076 4.320 0.000 0.000 0.217 324 A C 1.755 179.330 177.584 -0.014 0.000 1.186 324 A CA 2.010 54.039 52.037 -0.014 0.000 0.624 324 A CB -0.785 18.224 19.000 0.014 0.000 0.822 324 A HN 0.378 nan 8.150 nan 0.000 0.444 325 N N -0.097 118.600 118.700 -0.006 0.000 2.120 325 N HA -0.132 4.609 4.740 0.000 0.000 0.188 325 N C 1.106 176.613 175.510 -0.005 0.000 1.024 325 N CA 1.306 54.354 53.050 -0.004 0.000 0.852 325 N CB -0.182 38.305 38.487 -0.000 0.000 1.003 325 N HN 0.422 nan 8.380 nan 0.000 0.424 326 D N 0.635 121.031 120.400 -0.007 0.000 2.117 326 D HA -0.107 4.533 4.640 0.000 0.000 0.198 326 D C 1.952 178.247 176.300 -0.009 0.000 0.982 326 D CA 0.515 54.511 54.000 -0.006 0.000 0.828 326 D CB -0.328 40.467 40.800 -0.007 0.000 0.967 326 D HN 0.145 nan 8.370 nan 0.000 0.464 327 L N 0.989 122.200 121.223 -0.019 0.000 2.017 327 L HA 0.023 4.363 4.340 0.000 0.000 0.208 327 L C 2.190 179.046 176.870 -0.022 0.000 1.073 327 L CA 2.159 56.982 54.840 -0.029 0.000 0.745 327 L CB -1.019 41.008 42.059 -0.053 0.000 0.894 327 L HN 0.049 nan 8.230 nan 0.000 0.432 328 G N -1.279 107.510 108.800 -0.019 0.000 2.440 328 G HA2 -0.370 3.590 3.960 0.000 0.000 0.218 328 G HA3 -0.370 3.590 3.960 0.000 0.000 0.218 328 G C 1.526 176.428 174.900 0.004 0.000 1.154 328 G CA 0.952 46.048 45.100 -0.007 0.000 0.767 328 G HN 0.478 nan 8.290 nan 0.000 0.552 329 Q N 0.451 120.253 119.800 0.004 0.000 2.119 329 Q HA 0.051 4.391 4.340 0.000 0.000 0.201 329 Q C 2.499 178.506 176.000 0.012 0.000 0.972 329 Q CA 1.473 57.282 55.803 0.009 0.000 0.847 329 Q CB -0.199 28.544 28.738 0.008 0.000 0.903 329 Q HN 0.492 nan 8.270 nan 0.000 0.433 330 K N -0.392 120.014 120.400 0.010 0.000 2.057 330 K HA -0.090 4.230 4.320 0.000 0.000 0.207 330 K C 2.090 178.704 176.600 0.025 0.000 1.049 330 K CA 1.301 57.598 56.287 0.016 0.000 0.931 330 K CB -0.190 32.319 32.500 0.015 0.000 0.714 330 K HN 0.215 nan 8.250 nan 0.000 0.440 331 L N 1.100 122.336 121.223 0.022 0.000 1.994 331 L HA -0.224 4.116 4.340 0.000 0.000 0.208 331 L C 2.357 179.247 176.870 0.035 0.000 1.071 331 L CA 1.511 56.373 54.840 0.037 0.000 0.745 331 L CB -0.381 41.692 42.059 0.022 0.000 0.892 331 L HN 0.132 nan 8.230 nan 0.000 0.431 332 K N -0.209 120.207 120.400 0.026 0.000 2.063 332 K HA -0.185 4.135 4.320 0.000 0.000 0.208 332 K C 1.788 178.399 176.600 0.018 0.000 1.048 332 K CA 1.561 57.862 56.287 0.023 0.000 0.928 332 K CB -0.178 32.336 32.500 0.024 0.000 0.713 332 K HN 0.268 nan 8.250 nan 0.000 0.442 333 D N 0.013 120.424 120.400 0.018 0.000 2.104 333 D HA -0.135 4.505 4.640 0.000 0.000 0.194 333 D C 1.987 178.296 176.300 0.014 0.000 0.994 333 D CA 1.564 55.573 54.000 0.015 0.000 0.830 333 D CB -0.514 40.295 40.800 0.015 0.000 0.959 333 D HN 0.368 nan 8.370 nan 0.000 0.452 334 G N 0.567 109.379 108.800 0.021 0.000 2.422 334 G HA2 -0.173 3.787 3.960 0.000 0.000 0.218 334 G HA3 -0.173 3.787 3.960 0.000 0.000 0.218 334 G C 1.843 176.748 174.900 0.007 0.000 1.146 334 G CA 0.271 45.383 45.100 0.021 0.000 0.769 334 G HN 0.245 nan 8.290 nan 0.000 0.547 335 L N -0.179 121.047 121.223 0.005 0.000 2.093 335 L HA 0.070 4.410 4.340 0.000 0.000 0.208 335 L C 2.845 179.688 176.870 -0.045 0.000 1.085 335 L CA 0.343 55.167 54.840 -0.026 0.000 0.755 335 L CB -0.336 41.717 42.059 -0.010 0.000 0.904 335 L HN 0.162 nan 8.230 nan 0.000 0.435 336 L N -0.334 120.879 121.223 -0.018 0.000 2.046 336 L HA -0.202 4.138 4.340 0.000 0.000 0.208 336 L C 2.904 179.764 176.870 -0.017 0.000 1.077 336 L CA 1.154 55.986 54.840 -0.014 0.000 0.747 336 L CB -0.685 41.376 42.059 0.003 0.000 0.896 336 L HN 0.255 nan 8.230 nan 0.000 0.432 337 A N 0.321 123.135 122.820 -0.010 0.000 1.908 337 A HA -0.210 4.110 4.320 0.000 0.000 0.218 337 A C 2.173 179.752 177.584 -0.008 0.000 1.181 337 A CA 1.696 53.730 52.037 -0.004 0.000 0.627 337 A CB -0.682 18.320 19.000 0.004 0.000 0.818 337 A HN 0.398 nan 8.150 nan 0.000 0.445 338 I N -0.427 120.125 120.570 -0.029 0.000 2.353 338 I HA -0.212 3.958 4.170 0.000 0.000 0.248 338 I C 2.862 178.952 176.117 -0.045 0.000 1.119 338 I CA 0.874 62.151 61.300 -0.039 0.000 1.417 338 I CB -0.323 37.590 38.000 -0.144 0.000 1.078 338 I HN 0.341 nan 8.210 nan 0.000 0.421 339 A N 0.471 123.235 122.820 -0.092 0.000 2.070 339 A HA -0.208 4.112 4.320 0.000 0.000 0.220 339 A C 2.145 179.716 177.584 -0.023 0.000 1.159 339 A CA 1.465 53.457 52.037 -0.074 0.000 0.656 339 A CB -0.532 18.434 19.000 -0.057 0.000 0.800 339 A HN 0.455 nan 8.150 nan 0.000 0.453 340 E N -0.750 119.438 120.200 -0.020 0.000 2.204 340 E HA -0.158 4.192 4.350 0.000 0.000 0.194 340 E C 1.917 178.485 176.600 -0.054 0.000 0.989 340 E CA 1.214 57.600 56.400 -0.023 0.000 0.824 340 E CB -0.031 29.659 29.700 -0.017 0.000 0.756 340 E HN 0.669 nan 8.360 nan 0.000 0.477 341 K N 0.032 120.385 120.400 -0.079 0.000 2.352 341 K HA 0.004 4.324 4.320 0.000 0.000 0.194 341 K C -0.070 176.228 176.600 -0.504 0.000 1.038 341 K CA 0.290 56.429 56.287 -0.247 0.000 1.023 341 K CB 0.536 32.888 32.500 -0.246 0.000 0.840 341 K HN 0.075 nan 8.250 nan 0.000 0.519 342 H N 0.392 119.433 119.070 -0.048 0.000 2.887 342 H HA 0.175 4.731 4.556 0.000 0.000 0.300 342 H C -2.358 172.957 175.328 -0.021 0.000 1.038 342 H CA -1.943 54.091 56.048 -0.023 0.000 1.352 342 H CB 1.948 31.672 29.762 -0.063 0.000 1.473 342 H HN 0.011 nan 8.280 nan 0.000 0.503 343 P HA -0.107 nan 4.420 nan 0.000 0.225 343 P C 1.036 178.416 177.300 0.134 0.000 1.148 343 P CA 0.910 64.060 63.100 0.082 0.000 0.779 343 P CB 0.514 32.248 31.700 0.057 0.000 0.780 344 E N -0.431 119.871 120.200 0.170 0.000 2.204 344 E HA -0.062 4.288 4.350 0.000 0.000 0.195 344 E C 0.647 177.343 176.600 0.160 0.000 0.990 344 E CA 0.490 57.010 56.400 0.201 0.000 0.821 344 E CB -0.594 29.254 29.700 0.247 0.000 0.750 344 E HN 0.316 nan 8.360 nan 0.000 0.477 345 I N 1.300 121.922 120.570 0.085 0.000 2.372 345 I HA 0.039 4.210 4.170 0.000 0.000 0.298 345 I C 1.325 177.496 176.117 0.089 0.000 1.137 345 I CA -0.134 61.169 61.300 0.005 0.000 1.314 345 I CB 0.740 38.656 38.000 -0.140 0.000 1.444 345 I HN 0.092 nan 8.210 nan 0.000 0.541 346 G N 4.052 112.945 108.800 0.155 0.000 2.880 346 G HA2 -0.042 3.919 3.960 0.000 0.000 0.209 346 G HA3 -0.042 3.919 3.960 0.000 0.000 0.209 346 G C 0.077 175.161 174.900 0.306 0.000 1.157 346 G CA 0.278 45.632 45.100 0.422 0.000 0.779 346 G HN 0.579 nan 8.290 nan 0.000 0.539 347 D N -1.331 119.142 120.400 0.121 0.000 2.769 347 D HA 0.404 5.044 4.640 0.000 0.000 0.219 347 D C -1.389 174.935 176.300 0.040 0.000 1.245 347 D CA -0.362 53.694 54.000 0.094 0.000 0.801 347 D CB 2.059 42.925 40.800 0.110 0.000 1.598 347 D HN -0.128 nan 8.370 nan 0.000 0.485 348 V N 3.945 123.886 119.914 0.045 0.000 2.525 348 V HA 0.738 4.858 4.120 0.000 0.000 0.299 348 V C -0.150 175.973 176.094 0.048 0.000 1.034 348 V CA -0.553 61.764 62.300 0.029 0.000 0.863 348 V CB 1.482 33.316 31.823 0.019 0.000 0.999 348 V HN 0.685 nan 8.190 nan 0.000 0.423 349 R N 3.055 123.588 120.500 0.056 0.000 2.781 349 R HA 0.965 5.306 4.340 0.000 0.000 0.268 349 R C -0.319 176.030 176.300 0.082 0.000 1.047 349 R CA -0.655 55.489 56.100 0.072 0.000 0.925 349 R CB 2.195 32.552 30.300 0.096 0.000 1.246 349 R HN 1.252 nan 8.270 nan 0.000 0.456 350 G N 0.381 109.225 108.800 0.073 0.000 2.307 350 G HA2 0.195 4.155 3.960 0.000 0.000 0.348 350 G HA3 0.195 4.155 3.960 0.000 0.000 0.348 350 G C -1.596 173.317 174.900 0.022 0.000 1.603 350 G CA -1.073 44.060 45.100 0.055 0.000 0.961 350 G HN 0.390 nan 8.290 nan 0.000 0.686 351 L N 2.057 123.273 121.223 -0.012 0.000 2.289 351 L HA 0.622 4.962 4.340 0.000 0.000 0.285 351 L C 1.609 178.459 176.870 -0.033 0.000 1.049 351 L CA 0.585 55.414 54.840 -0.017 0.000 0.804 351 L CB 1.099 43.142 42.059 -0.026 0.000 1.195 351 L HN 1.857 nan 8.230 nan 0.000 0.428 352 G N 2.991 111.779 108.800 -0.019 0.000 2.622 352 G HA2 -0.385 3.575 3.960 0.000 0.000 0.307 352 G HA3 -0.385 3.575 3.960 0.000 0.000 0.307 352 G C 0.582 175.469 174.900 -0.022 0.000 1.226 352 G CA 0.450 45.537 45.100 -0.021 0.000 0.997 352 G HN 0.921 nan 8.290 nan 0.000 0.551 353 A N -0.685 122.115 122.820 -0.033 0.000 2.460 353 A HA 0.683 5.004 4.320 0.000 0.000 0.258 353 A C 1.156 178.725 177.584 -0.025 0.000 1.300 353 A CA 1.026 53.043 52.037 -0.032 0.000 0.913 353 A CB -0.042 18.932 19.000 -0.044 0.000 1.031 353 A HN 0.781 nan 8.150 nan 0.000 0.512 354 M N 2.076 121.640 119.600 -0.060 0.000 3.117 354 M HA 0.314 4.794 4.480 0.000 0.000 0.292 354 M C -1.358 174.986 176.300 0.075 0.000 1.357 354 M CA -0.142 55.073 55.300 -0.142 0.000 1.463 354 M CB -0.282 32.067 32.600 -0.418 0.000 1.105 354 M HN 0.078 nan 8.290 nan 0.000 0.553 355 I N 2.347 123.071 120.570 0.256 0.000 2.392 355 I HA 0.708 4.878 4.170 0.000 0.000 0.295 355 I C 0.108 176.369 176.117 0.241 0.000 0.985 355 I CA -0.557 60.881 61.300 0.230 0.000 1.221 355 I CB 0.994 39.050 38.000 0.094 0.000 1.366 355 I HN 0.568 nan 8.210 nan 0.000 0.467 356 A N 7.143 130.046 122.820 0.138 0.000 2.587 356 A HA 0.899 5.220 4.320 0.000 0.000 0.293 356 A C -0.861 176.701 177.584 -0.036 0.000 1.087 356 A CA -0.579 51.428 52.037 -0.050 0.000 0.692 356 A CB 2.246 21.123 19.000 -0.205 0.000 1.291 356 A HN 0.690 nan 8.150 nan 0.000 0.407 357 I N -1.820 118.708 120.570 -0.070 0.000 2.689 357 I HA 0.834 5.004 4.170 0.000 0.000 0.299 357 I C -0.637 175.421 176.117 -0.099 0.000 1.059 357 I CA -0.555 60.714 61.300 -0.052 0.000 1.055 357 I CB 2.181 40.164 38.000 -0.027 0.000 1.243 357 I HN 0.763 nan 8.210 nan 0.000 0.425 358 E N 5.472 125.592 120.200 -0.134 0.000 2.187 358 E HA 0.573 4.923 4.350 0.000 0.000 0.268 358 E C -1.705 174.634 176.600 -0.435 0.000 0.896 358 E CA -0.819 55.417 56.400 -0.272 0.000 0.766 358 E CB 2.089 31.626 29.700 -0.273 0.000 1.142 358 E HN 0.680 nan 8.360 nan 0.000 0.408 359 L N 5.080 126.063 121.223 -0.400 0.000 2.295 359 L HA 0.505 4.845 4.340 0.000 0.000 0.285 359 L C -0.738 175.896 176.870 -0.392 0.000 1.035 359 L CA -0.624 54.052 54.840 -0.274 0.000 0.806 359 L CB 0.664 42.708 42.059 -0.025 0.000 1.214 359 L HN 0.558 nan 8.230 nan 0.000 0.426 360 F N 0.442 120.481 119.950 0.149 0.000 2.551 360 F HA 0.292 4.820 4.527 0.000 0.000 0.316 360 F C 0.418 176.280 175.800 0.103 0.000 1.089 360 F CA -0.873 57.208 58.000 0.134 0.000 0.915 360 F CB 1.970 41.072 39.000 0.171 0.000 1.186 360 F HN 0.450 nan 8.300 nan 0.000 0.456 361 E N 1.936 122.307 120.200 0.286 0.000 2.328 361 E HA 0.003 4.353 4.350 0.000 0.000 0.265 361 E C -0.825 175.859 176.600 0.141 0.000 1.057 361 E CA 0.246 56.747 56.400 0.168 0.000 0.916 361 E CB 0.117 29.890 29.700 0.122 0.000 0.993 361 E HN 0.640 nan 8.360 nan 0.000 0.446 362 D N 3.527 124.000 120.400 0.122 0.000 2.699 362 D HA -0.196 4.444 4.640 0.000 0.000 0.239 362 D C 0.760 177.104 176.300 0.073 0.000 1.136 362 D CA 1.330 55.379 54.000 0.082 0.000 0.668 362 D CB -1.174 39.653 40.800 0.046 0.000 1.060 362 D HN 0.883 nan 8.370 nan 0.000 0.429 363 G N 0.438 109.322 108.800 0.140 0.000 2.216 363 G HA2 -0.394 3.566 3.960 0.000 0.000 0.269 363 G HA3 -0.394 3.566 3.960 0.000 0.000 0.269 363 G C 0.214 175.093 174.900 -0.037 0.000 0.981 363 G CA 0.538 45.712 45.100 0.123 0.000 0.658 363 G HN 0.622 nan 8.290 nan 0.000 0.539 364 D N 0.187 120.566 120.400 -0.035 0.000 2.359 364 D HA 0.325 4.965 4.640 0.000 0.000 0.250 364 D C 1.599 177.698 176.300 -0.334 0.000 1.264 364 D CA -0.551 53.342 54.000 -0.178 0.000 0.911 364 D CB 0.031 40.781 40.800 -0.084 0.000 1.056 364 D HN 0.304 nan 8.370 nan 0.000 0.499 365 H N 2.784 121.417 119.070 -0.729 0.000 2.520 365 H HA -0.122 4.435 4.556 0.000 0.000 0.295 365 H C 0.999 175.842 175.328 -0.808 0.000 1.096 365 H CA 0.844 56.015 56.048 -1.460 0.000 1.249 365 H CB 0.110 29.293 29.762 -0.965 0.000 1.365 365 H HN 0.492 nan 8.280 nan 0.000 0.556 366 N N 0.728 119.264 118.700 -0.273 0.000 2.412 366 N HA -0.029 4.711 4.740 0.000 0.000 0.184 366 N C 0.008 175.489 175.510 -0.048 0.000 1.101 366 N CA 0.317 53.294 53.050 -0.123 0.000 0.881 366 N CB 0.565 38.997 38.487 -0.092 0.000 0.969 366 N HN 0.326 nan 8.380 nan 0.000 0.459 367 K N 1.599 122.003 120.400 0.006 0.000 2.499 367 K HA 0.328 4.648 4.320 0.000 0.000 0.215 367 K C -2.695 174.071 176.600 0.277 0.000 1.041 367 K CA -1.644 54.702 56.287 0.098 0.000 1.031 367 K CB 1.510 34.054 32.500 0.074 0.000 1.479 367 K HN -0.121 nan 8.250 nan 0.000 0.518 368 P HA -0.114 nan 4.420 nan 0.000 0.261 368 P C -0.572 176.855 177.300 0.212 0.000 1.183 368 P CA 0.212 63.515 63.100 0.337 0.000 0.761 368 P CB 0.419 32.249 31.700 0.216 0.000 0.785 369 D N 3.310 123.809 120.400 0.166 0.000 2.564 369 D HA 0.246 4.886 4.640 0.000 0.000 0.226 369 D C 1.171 177.521 176.300 0.083 0.000 1.149 369 D CA -0.293 53.776 54.000 0.114 0.000 0.994 369 D CB 0.106 40.970 40.800 0.107 0.000 1.029 369 D HN 0.212 nan 8.370 nan 0.000 0.517 370 A N 3.346 126.233 122.820 0.112 0.000 1.930 370 A HA -0.143 4.177 4.320 0.000 0.000 0.217 370 A C 2.066 179.678 177.584 0.047 0.000 1.175 370 A CA 1.009 53.115 52.037 0.114 0.000 0.627 370 A CB -0.041 19.078 19.000 0.199 0.000 0.815 370 A HN 0.384 nan 8.150 nan 0.000 0.443 371 K N -0.835 119.585 120.400 0.035 0.000 2.057 371 K HA -0.119 4.201 4.320 0.000 0.000 0.207 371 K C 1.928 178.513 176.600 -0.025 0.000 1.049 371 K CA 1.405 57.692 56.287 -0.000 0.000 0.931 371 K CB -0.392 32.111 32.500 0.005 0.000 0.714 371 K HN 0.402 nan 8.250 nan 0.000 0.440 372 L N 1.502 122.716 121.223 -0.017 0.000 2.046 372 L HA -0.148 4.192 4.340 0.000 0.000 0.208 372 L C 2.017 178.823 176.870 -0.106 0.000 1.077 372 L CA 1.935 56.740 54.840 -0.059 0.000 0.747 372 L CB -0.851 41.196 42.059 -0.020 0.000 0.896 372 L HN 0.101 nan 8.230 nan 0.000 0.432 373 T N 0.137 114.655 114.554 -0.060 0.000 2.665 373 T HA -0.233 4.118 4.350 0.000 0.000 0.268 373 T C 1.907 176.554 174.700 -0.088 0.000 1.035 373 T CA 1.668 63.725 62.100 -0.070 0.000 1.151 373 T CB -0.667 68.188 68.868 -0.021 0.000 0.862 373 T HN 0.549 nan 8.240 nan 0.000 0.438 374 A N 1.088 123.867 122.820 -0.069 0.000 1.933 374 A HA -0.136 4.185 4.320 0.000 0.000 0.218 374 A C 2.220 179.746 177.584 -0.096 0.000 1.175 374 A CA 1.909 53.897 52.037 -0.081 0.000 0.628 374 A CB -0.628 18.326 19.000 -0.077 0.000 0.814 374 A HN 0.623 nan 8.150 nan 0.000 0.444 375 E N -0.290 119.847 120.200 -0.105 0.000 2.077 375 E HA -0.179 4.171 4.350 0.000 0.000 0.193 375 E C 1.819 178.322 176.600 -0.162 0.000 0.989 375 E CA 1.304 57.633 56.400 -0.119 0.000 0.800 375 E CB -0.131 29.496 29.700 -0.121 0.000 0.746 375 E HN 0.513 nan 8.360 nan 0.000 0.452 376 I N 0.870 121.299 120.570 -0.235 0.000 2.226 376 I HA -0.218 3.952 4.170 0.000 0.000 0.245 376 I C 2.485 178.503 176.117 -0.165 0.000 1.100 376 I CA 0.790 61.910 61.300 -0.300 0.000 1.374 376 I CB -1.064 36.651 38.000 -0.475 0.000 1.057 376 I HN 0.105 nan 8.210 nan 0.000 0.413 377 V N 1.421 121.270 119.914 -0.109 0.000 2.343 377 V HA -0.265 3.855 4.120 0.000 0.000 0.247 377 V C 2.824 178.918 176.094 0.001 0.000 1.051 377 V CA 1.905 64.186 62.300 -0.033 0.000 1.036 377 V CB -1.064 30.738 31.823 -0.036 0.000 0.654 377 V HN 0.463 nan 8.190 nan 0.000 0.451 378 A N -0.323 122.476 122.820 -0.036 0.000 1.898 378 A HA -0.190 4.130 4.320 0.000 0.000 0.216 378 A C 2.376 179.946 177.584 -0.023 0.000 1.181 378 A CA 1.620 53.648 52.037 -0.016 0.000 0.620 378 A CB -0.459 18.517 19.000 -0.039 0.000 0.819 378 A HN 0.492 nan 8.150 nan 0.000 0.442 379 R N -0.560 119.903 120.500 -0.063 0.000 2.075 379 R HA -0.059 4.281 4.340 0.000 0.000 0.232 379 R C 2.487 178.750 176.300 -0.063 0.000 1.126 379 R CA 1.142 57.200 56.100 -0.070 0.000 0.963 379 R CB -0.432 29.802 30.300 -0.108 0.000 0.858 379 R HN 0.512 nan 8.270 nan 0.000 0.435 380 A N 1.365 124.143 122.820 -0.071 0.000 1.902 380 A HA -0.204 4.116 4.320 0.000 0.000 0.217 380 A C 2.138 179.692 177.584 -0.049 0.000 1.181 380 A CA 1.403 53.395 52.037 -0.076 0.000 0.623 380 A CB -0.535 18.415 19.000 -0.084 0.000 0.818 380 A HN 0.252 nan 8.150 nan 0.000 0.443 381 R N -0.310 120.189 120.500 -0.002 0.000 2.083 381 R HA -0.199 4.141 4.340 0.000 0.000 0.237 381 R C 1.271 177.607 176.300 0.059 0.000 1.137 381 R CA 2.033 58.157 56.100 0.039 0.000 0.951 381 R CB -0.498 29.871 30.300 0.115 0.000 0.851 381 R HN 0.409 nan 8.270 nan 0.000 0.434 382 D N 0.468 120.882 120.400 0.023 0.000 2.218 382 D HA -0.113 4.527 4.640 0.000 0.000 0.204 382 D C 1.189 177.467 176.300 -0.036 0.000 0.976 382 D CA 1.229 55.231 54.000 0.003 0.000 0.853 382 D CB 0.024 40.818 40.800 -0.011 0.000 0.939 382 D HN 0.317 nan 8.370 nan 0.000 0.481 383 K N -0.631 119.737 120.400 -0.053 0.000 2.444 383 K HA 0.201 4.521 4.320 0.000 0.000 0.193 383 K C 0.930 177.458 176.600 -0.119 0.000 1.024 383 K CA 0.381 56.617 56.287 -0.084 0.000 1.077 383 K CB 0.734 33.183 32.500 -0.085 0.000 0.833 383 K HN 0.109 nan 8.250 nan 0.000 0.517 384 G N 1.741 110.478 108.800 -0.105 0.000 2.132 384 G HA2 -0.229 3.731 3.960 0.000 0.000 0.234 384 G HA3 -0.229 3.731 3.960 0.000 0.000 0.234 384 G C -0.473 174.386 174.900 -0.069 0.000 0.989 384 G CA -0.134 44.871 45.100 -0.158 0.000 0.676 384 G HN 0.217 nan 8.290 nan 0.000 0.522 385 L N 1.462 122.636 121.223 -0.082 0.000 2.333 385 L HA 0.759 5.099 4.340 0.000 0.000 0.280 385 L C -0.166 176.618 176.870 -0.143 0.000 1.004 385 L CA -1.365 53.374 54.840 -0.170 0.000 0.820 385 L CB 0.994 42.875 42.059 -0.296 0.000 1.247 385 L HN 0.043 nan 8.230 nan 0.000 0.416 386 I N 6.831 127.310 120.570 -0.151 0.000 2.301 386 I HA 0.333 4.503 4.170 0.000 0.000 0.292 386 I C -0.109 175.972 176.117 -0.059 0.000 1.046 386 I CA -0.057 61.089 61.300 -0.256 0.000 1.282 386 I CB 0.535 38.357 38.000 -0.297 0.000 1.409 386 I HN 0.599 nan 8.210 nan 0.000 0.484 387 L N 6.625 127.857 121.223 0.015 0.000 2.279 387 L HA 0.670 5.010 4.340 0.000 0.000 0.262 387 L C -0.542 176.418 176.870 0.151 0.000 1.019 387 L CA -0.868 54.033 54.840 0.102 0.000 0.823 387 L CB 2.600 44.696 42.059 0.063 0.000 1.358 387 L HN 0.302 nan 8.230 nan 0.000 0.432 388 L N 0.167 121.425 121.223 0.059 0.000 2.388 388 L HA 0.562 4.903 4.340 0.000 0.000 0.264 388 L C -0.278 176.548 176.870 -0.073 0.000 0.998 388 L CA -0.398 54.442 54.840 -0.001 0.000 0.817 388 L CB 2.409 44.455 42.059 -0.022 0.000 1.338 388 L HN 0.761 nan 8.230 nan 0.000 0.414 389 S N 0.180 115.830 115.700 -0.083 0.000 2.767 389 S HA 0.882 5.352 4.470 0.000 0.000 0.300 389 S C -0.262 174.262 174.600 -0.127 0.000 1.123 389 S CA -0.476 57.661 58.200 -0.106 0.000 0.992 389 S CB 2.073 65.241 63.200 -0.054 0.000 1.138 389 S HN 0.931 nan 8.310 nan 0.000 0.550 390 C N -2.774 116.443 119.300 -0.138 0.000 3.260 390 C HA 0.950 5.411 4.460 0.000 0.000 0.366 390 C C 0.172 175.073 174.990 -0.149 0.000 1.537 390 C CA -0.163 58.772 59.018 -0.138 0.000 1.160 390 C CB 0.172 27.777 27.740 -0.225 0.000 1.760 390 C HN 2.594 nan 8.230 nan 0.000 0.432 391 G N 0.830 109.526 108.800 -0.173 0.000 2.788 391 G HA2 0.178 4.138 3.960 0.000 0.000 0.686 391 G HA3 0.178 4.138 3.960 0.000 0.000 0.686 391 G C -1.746 172.932 174.900 -0.371 0.000 1.147 391 G CA 0.013 44.989 45.100 -0.207 0.000 0.755 391 G HN 0.851 nan 8.290 nan 0.000 0.634 392 P HA -0.117 nan 4.420 nan 0.000 0.221 392 P C 0.807 177.348 177.300 -1.264 0.000 1.145 392 P CA 1.504 64.120 63.100 -0.807 0.000 0.795 392 P CB -0.009 31.202 31.700 -0.814 0.000 0.775 393 Y N -2.390 117.598 120.300 -0.519 0.000 2.524 393 Y HA 0.195 4.745 4.550 0.000 0.000 0.266 393 Y C 0.380 176.098 175.900 -0.302 0.000 1.180 393 Y CA -0.732 57.106 58.100 -0.438 0.000 1.244 393 Y CB -0.632 37.772 38.460 -0.094 0.000 1.125 393 Y HN -0.197 nan 8.280 nan 0.000 0.524 394 Y N 0.069 120.388 120.300 0.032 0.000 3.978 394 Y HA -0.344 4.206 4.550 0.000 0.000 0.219 394 Y C 0.657 176.554 175.900 -0.006 0.000 1.153 394 Y CA 0.597 58.691 58.100 -0.012 0.000 1.718 394 Y CB -2.272 36.178 38.460 -0.017 0.000 1.541 394 Y HN 0.475 nan 8.280 nan 0.000 0.640 395 N N -0.927 117.820 118.700 0.078 0.000 2.282 395 N HA 0.283 5.023 4.740 0.000 0.000 0.240 395 N C -0.730 174.740 175.510 -0.067 0.000 1.182 395 N CA 0.078 53.144 53.050 0.026 0.000 0.874 395 N CB 0.449 38.966 38.487 0.050 0.000 1.126 395 N HN 0.169 nan 8.380 nan 0.000 0.516 396 V N 1.393 121.252 119.914 -0.092 0.000 2.448 396 V HA 0.423 4.543 4.120 0.000 0.000 0.295 396 V C -0.035 175.952 176.094 -0.177 0.000 1.025 396 V CA -0.783 61.417 62.300 -0.167 0.000 0.859 396 V CB 2.221 33.894 31.823 -0.250 0.000 0.988 396 V HN 0.155 nan 8.190 nan 0.000 0.431 397 L N 6.316 127.446 121.223 -0.155 0.000 2.282 397 L HA 0.658 4.998 4.340 0.000 0.000 0.288 397 L C 0.315 177.047 176.870 -0.229 0.000 1.033 397 L CA -0.441 54.320 54.840 -0.132 0.000 0.807 397 L CB 1.292 43.338 42.059 -0.022 0.000 1.209 397 L HN 0.753 nan 8.230 nan 0.000 0.423 398 R N 3.661 123.979 120.500 -0.304 0.000 2.832 398 R HA 0.812 5.152 4.340 0.000 0.000 0.271 398 R C -1.140 175.066 176.300 -0.157 0.000 0.996 398 R CA -0.882 54.939 56.100 -0.464 0.000 0.977 398 R CB 1.899 31.548 30.300 -1.085 0.000 1.168 398 R HN 0.427 nan 8.270 nan 0.000 0.482 399 I N 2.517 123.061 120.570 -0.044 0.000 2.439 399 I HA 0.229 4.399 4.170 0.000 0.000 0.285 399 I C -0.179 175.960 176.117 0.038 0.000 1.021 399 I CA -0.646 60.665 61.300 0.019 0.000 1.091 399 I CB 1.955 39.953 38.000 -0.002 0.000 1.242 399 I HN 0.555 nan 8.210 nan 0.000 0.439 400 L N 7.095 128.318 121.223 0.000 0.000 3.202 400 L HA 0.295 4.635 4.340 0.000 0.000 0.278 400 L C 0.218 177.039 176.870 -0.082 0.000 1.268 400 L CA -0.230 54.617 54.840 0.011 0.000 1.034 400 L CB 1.165 43.269 42.059 0.075 0.000 1.407 400 L HN 0.382 nan 8.230 nan 0.000 0.581 401 V N 1.927 121.699 119.914 -0.236 0.000 2.788 401 V HA 0.099 4.219 4.120 0.000 0.000 0.307 401 V C -1.732 174.253 176.094 -0.181 0.000 1.069 401 V CA -0.893 61.228 62.300 -0.299 0.000 1.173 401 V CB 1.002 32.334 31.823 -0.818 0.000 0.925 401 V HN 0.096 nan 8.190 nan 0.000 0.492 402 P HA 0.041 nan 4.420 nan 0.000 0.265 402 P C 0.726 177.967 177.300 -0.099 0.000 1.187 402 P CA 0.338 63.388 63.100 -0.083 0.000 0.766 402 P CB 0.334 32.006 31.700 -0.046 0.000 0.820 403 L N 1.633 122.796 121.223 -0.099 0.000 2.362 403 L HA -0.093 4.248 4.340 0.000 0.000 0.219 403 L C 1.766 178.573 176.870 -0.104 0.000 1.134 403 L CA 1.444 56.217 54.840 -0.111 0.000 0.807 403 L CB -1.127 40.844 42.059 -0.147 0.000 0.927 403 L HN 0.464 nan 8.230 nan 0.000 0.447 404 T N -2.315 112.189 114.554 -0.084 0.000 3.194 404 T HA 0.114 4.464 4.350 0.000 0.000 0.251 404 T C 0.796 175.479 174.700 -0.029 0.000 1.132 404 T CA -0.291 61.779 62.100 -0.050 0.000 1.028 404 T CB -0.386 68.475 68.868 -0.012 0.000 0.976 404 T HN 0.181 nan 8.240 nan 0.000 0.535 405 I N 1.940 122.489 120.570 -0.036 0.000 2.815 405 I HA 0.068 4.238 4.170 0.000 0.000 0.291 405 I C 0.124 176.240 176.117 -0.003 0.000 1.209 405 I CA -0.247 61.046 61.300 -0.012 0.000 1.431 405 I CB 0.676 38.657 38.000 -0.031 0.000 1.351 405 I HN 0.243 nan 8.210 nan 0.000 0.585 406 E N 5.710 125.919 120.200 0.016 0.000 2.349 406 E HA 0.031 4.381 4.350 0.000 0.000 0.265 406 E C 0.417 177.030 176.600 0.022 0.000 1.064 406 E CA -0.519 55.891 56.400 0.015 0.000 0.886 406 E CB 0.670 30.381 29.700 0.019 0.000 1.036 406 E HN 0.570 nan 8.360 nan 0.000 0.413 407 D N 1.799 122.209 120.400 0.016 0.000 2.133 407 D HA -0.223 4.417 4.640 0.000 0.000 0.195 407 D C 1.718 178.036 176.300 0.030 0.000 0.997 407 D CA 1.614 55.627 54.000 0.020 0.000 0.840 407 D CB -0.090 40.718 40.800 0.014 0.000 0.947 407 D HN 0.528 nan 8.370 nan 0.000 0.452 408 A N 0.898 123.734 122.820 0.026 0.000 1.972 408 A HA -0.216 4.105 4.320 0.000 0.000 0.219 408 A C 2.132 179.738 177.584 0.037 0.000 1.169 408 A CA 1.276 53.329 52.037 0.026 0.000 0.635 408 A CB -0.514 18.497 19.000 0.018 0.000 0.810 408 A HN 0.231 nan 8.150 nan 0.000 0.446 409 Q N -0.681 119.149 119.800 0.051 0.000 2.172 409 Q HA -0.041 4.299 4.340 0.000 0.000 0.200 409 Q C 1.933 178.019 176.000 0.144 0.000 0.964 409 Q CA 1.188 57.040 55.803 0.082 0.000 0.855 409 Q CB -0.263 28.531 28.738 0.093 0.000 0.918 409 Q HN 0.753 nan 8.270 nan 0.000 0.444 410 I N 0.453 121.099 120.570 0.127 0.000 2.179 410 I HA -0.320 3.850 4.170 0.000 0.000 0.242 410 I C 2.331 178.533 176.117 0.141 0.000 1.088 410 I CA 1.344 62.741 61.300 0.162 0.000 1.357 410 I CB -0.201 37.848 38.000 0.082 0.000 1.051 410 I HN 0.142 nan 8.210 nan 0.000 0.409 411 R N 0.205 120.751 120.500 0.078 0.000 2.073 411 R HA -0.228 4.112 4.340 0.000 0.000 0.234 411 R C 2.310 178.630 176.300 0.032 0.000 1.134 411 R CA 1.565 57.695 56.100 0.050 0.000 0.952 411 R CB -0.535 29.783 30.300 0.030 0.000 0.850 411 R HN 0.466 nan 8.270 nan 0.000 0.433 412 Q N 0.375 120.188 119.800 0.021 0.000 2.077 412 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 412 Q C 2.065 178.021 176.000 -0.073 0.000 0.989 412 Q CA 2.054 57.843 55.803 -0.022 0.000 0.853 412 Q CB -0.326 28.396 28.738 -0.028 0.000 0.907 412 Q HN 0.447 nan 8.270 nan 0.000 0.418 413 G N 0.985 109.738 108.800 -0.078 0.000 2.421 413 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 413 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 413 G C 1.430 176.241 174.900 -0.148 0.000 1.171 413 G CA 0.812 45.720 45.100 -0.320 0.000 0.775 413 G HN 0.334 nan 8.290 nan 0.000 0.543 414 L N -0.005 121.236 121.223 0.030 0.000 2.083 414 L HA -0.056 4.284 4.340 0.000 0.000 0.209 414 L C 2.939 179.817 176.870 0.013 0.000 1.083 414 L CA 0.942 55.813 54.840 0.051 0.000 0.752 414 L CB -0.259 41.845 42.059 0.075 0.000 0.899 414 L HN 0.143 nan 8.230 nan 0.000 0.433 415 E N 0.451 120.648 120.200 -0.005 0.000 2.072 415 E HA -0.174 4.176 4.350 0.000 0.000 0.191 415 E C 2.269 178.855 176.600 -0.023 0.000 0.985 415 E CA 1.214 57.609 56.400 -0.007 0.000 0.801 415 E CB -0.116 29.576 29.700 -0.013 0.000 0.750 415 E HN 0.473 nan 8.360 nan 0.000 0.452 416 I N 0.695 121.226 120.570 -0.065 0.000 2.163 416 I HA -0.295 3.876 4.170 0.000 0.000 0.243 416 I C 2.404 178.490 176.117 -0.050 0.000 1.085 416 I CA 0.953 62.204 61.300 -0.082 0.000 1.347 416 I CB -0.251 37.658 38.000 -0.151 0.000 1.044 416 I HN 0.075 nan 8.210 nan 0.000 0.408 417 I N -0.341 120.210 120.570 -0.033 0.000 2.286 417 I HA -0.308 3.862 4.170 0.000 0.000 0.248 417 I C 2.752 178.960 176.117 0.152 0.000 1.115 417 I CA 1.245 62.579 61.300 0.058 0.000 1.392 417 I CB -0.383 37.676 38.000 0.099 0.000 1.065 417 I HN 0.202 nan 8.210 nan 0.000 0.418 418 S N 0.347 116.100 115.700 0.088 0.000 2.356 418 S HA -0.253 4.217 4.470 0.000 0.000 0.223 418 S C 2.028 176.681 174.600 0.087 0.000 1.032 418 S CA 1.632 59.885 58.200 0.089 0.000 1.005 418 S CB -0.154 63.080 63.200 0.056 0.000 0.867 418 S HN 0.444 nan 8.310 nan 0.000 0.449 419 Q N -0.364 119.463 119.800 0.044 0.000 2.135 419 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 419 Q C 2.549 178.551 176.000 0.004 0.000 0.981 419 Q CA 1.724 57.543 55.803 0.025 0.000 0.856 419 Q CB -0.436 28.301 28.738 -0.002 0.000 0.902 419 Q HN 0.622 nan 8.270 nan 0.000 0.425 420 C N -0.263 119.022 119.300 -0.026 0.000 2.432 420 C HA -0.141 4.319 4.460 0.000 0.000 0.277 420 C C 2.288 177.168 174.990 -0.182 0.000 1.249 420 C CA 0.575 59.523 59.018 -0.117 0.000 1.725 420 C CB -1.031 26.603 27.740 -0.177 0.000 2.028 420 C HN 0.449 nan 8.230 nan 0.000 0.477 421 F N 1.243 121.062 119.950 -0.217 0.000 2.186 421 F HA -0.115 4.412 4.527 0.000 0.000 0.299 421 F C 2.236 177.866 175.800 -0.283 0.000 1.090 421 F CA 1.737 59.482 58.000 -0.424 0.000 1.307 421 F CB -0.497 37.972 39.000 -0.885 0.000 1.019 421 F HN 0.238 nan 8.300 nan 0.000 0.489 422 D N 0.223 120.680 120.400 0.096 0.000 2.084 422 D HA -0.160 4.480 4.640 0.000 0.000 0.194 422 D C 2.055 178.437 176.300 0.137 0.000 0.990 422 D CA 1.430 55.579 54.000 0.248 0.000 0.826 422 D CB -0.458 40.451 40.800 0.181 0.000 0.971 422 D HN 0.369 nan 8.370 nan 0.000 0.453 423 E N 0.480 120.712 120.200 0.054 0.000 2.204 423 E HA -0.038 4.312 4.350 0.000 0.000 0.194 423 E C 1.994 178.596 176.600 0.004 0.000 0.989 423 E CA 0.730 57.142 56.400 0.021 0.000 0.824 423 E CB 0.011 29.707 29.700 -0.007 0.000 0.756 423 E HN 0.173 nan 8.360 nan 0.000 0.477 424 A N 1.320 124.125 122.820 -0.024 0.000 2.015 424 A HA -0.140 4.180 4.320 0.000 0.000 0.219 424 A C 1.984 179.579 177.584 0.019 0.000 1.163 424 A CA 1.039 53.049 52.037 -0.045 0.000 0.646 424 A CB -0.135 18.784 19.000 -0.136 0.000 0.806 424 A HN -0.010 nan 8.150 nan 0.000 0.448 425 K N -0.347 120.102 120.400 0.083 0.000 2.404 425 K HA 0.106 4.426 4.320 0.000 0.000 0.194 425 K C 0.434 177.082 176.600 0.080 0.000 1.023 425 K CA -0.112 56.246 56.287 0.118 0.000 1.094 425 K CB 0.049 32.689 32.500 0.232 0.000 0.841 425 K HN 0.664 nan 8.250 nan 0.000 0.523 426 Q N 0.000 119.834 119.800 0.057 0.000 2.315 426 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 426 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 426 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 426 Q HN 0.000 nan 8.270 nan 0.000 0.481