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 1ia6_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGTHDYSTAL KDSIIFFDAN KCGPQAGENN VFDWRGACHT TDGSDVGVDL DATA SEQUENCE TGGYHDAGDH VKFGLPQGYS AAILGWSLYE FKESFDATGN TTKMLQQLKY DATA SEQUENCE FTDYFLKSHP NSTTFYYQVG EGNADHTYWG APEEQTGQRP SLYKADPSSP DATA SEQUENCE ASDILSETSA ALTLMYLNYK NIDSAYATKC LNAAKELYAM GKANQGVGNG DATA SEQUENCE QSFYQATSFG DDLAWAATWL YTATNDSTYI TDAEQFITLX XXXXXNKMQD DATA SEQUENCE KWTMCWDDMY VPAALRLAQI TGKQIYKDAI EFNFNYWKTQ VTTTPGGLKW DATA SEQUENCE LSNWGVLRYA AAESMVMLVY CKQNPDQSLL DLAKKQVDYI LGDNPANMSY DATA SEQUENCE IIGYGSNWCI HPHHRAANGY TYAXXDNAKP AKHLLTGALV GGPDQNDKFL DATA SEQUENCE DDANQYQYTE VALDYNAGLV GVLAGAIKFF G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.479 177.584 -0.175 0.000 1.274 1 A CA 0.000 51.942 52.037 -0.158 0.000 0.836 1 A CB 0.000 18.746 19.000 -0.423 0.000 0.831 2 G N 0.209 108.929 108.800 -0.132 0.000 2.442 2 G HA2 0.263 4.225 3.960 0.003 0.000 0.219 2 G HA3 0.263 4.225 3.960 0.003 0.000 0.219 2 G C 0.808 175.648 174.900 -0.100 0.000 1.141 2 G CA 1.920 46.973 45.100 -0.079 0.000 0.763 2 G HN 1.476 nan 8.290 nan 0.000 0.554 3 T N -0.766 113.655 114.554 -0.222 0.000 2.900 3 T HA 0.584 4.935 4.350 0.003 0.000 0.295 3 T C -1.643 172.780 174.700 -0.461 0.000 1.044 3 T CA -0.780 61.198 62.100 -0.203 0.000 0.995 3 T CB 1.438 70.240 68.868 -0.110 0.000 1.072 3 T HN 0.152 nan 8.240 nan 0.000 0.473 4 H N 2.185 121.119 119.070 -0.227 0.000 2.768 4 H HA 0.310 4.868 4.556 0.003 0.000 0.371 4 H C -1.114 173.928 175.328 -0.477 0.000 1.151 4 H CA -0.657 55.153 56.048 -0.398 0.000 1.165 4 H CB 2.189 31.552 29.762 -0.666 0.000 1.722 4 H HN 0.568 nan 8.280 nan 0.000 0.543 5 D N 2.272 122.602 120.400 -0.117 0.000 2.522 5 D HA 0.045 4.687 4.640 0.003 0.000 0.218 5 D C 0.223 176.546 176.300 0.039 0.000 1.149 5 D CA -0.121 53.871 54.000 -0.014 0.000 0.981 5 D CB -0.274 40.576 40.800 0.083 0.000 1.041 5 D HN 0.376 nan 8.370 nan 0.000 0.518 6 Y N 0.768 121.156 120.300 0.147 0.000 2.373 6 Y HA -0.102 4.450 4.550 0.003 0.000 0.293 6 Y C 2.552 178.465 175.900 0.021 0.000 1.129 6 Y CA 0.422 58.557 58.100 0.059 0.000 1.226 6 Y CB -0.312 38.174 38.460 0.043 0.000 1.000 6 Y HN 0.257 nan 8.280 nan 0.000 0.549 7 S N -0.663 115.139 115.700 0.171 0.000 2.356 7 S HA -0.179 4.292 4.470 0.003 0.000 0.223 7 S C 2.104 176.761 174.600 0.094 0.000 1.032 7 S CA 1.898 60.154 58.200 0.093 0.000 1.005 7 S CB -0.632 62.612 63.200 0.073 0.000 0.867 7 S HN 0.485 nan 8.310 nan 0.000 0.449 8 T N 2.269 116.911 114.554 0.147 0.000 2.821 8 T HA 0.029 4.381 4.350 0.003 0.000 0.267 8 T C 2.123 176.948 174.700 0.208 0.000 1.046 8 T CA 1.099 63.310 62.100 0.186 0.000 1.139 8 T CB -0.438 68.566 68.868 0.226 0.000 0.871 8 T HN 0.443 nan 8.240 nan 0.000 0.454 9 A N 1.375 124.287 122.820 0.155 0.000 1.902 9 A HA -0.008 4.313 4.320 0.003 0.000 0.217 9 A C 2.219 179.781 177.584 -0.038 0.000 1.181 9 A CA 1.222 53.169 52.037 -0.150 0.000 0.623 9 A CB -0.784 17.945 19.000 -0.452 0.000 0.818 9 A HN 0.407 nan 8.150 nan 0.000 0.443 10 L N 0.173 121.397 121.223 0.003 0.000 1.994 10 L HA -0.164 4.177 4.340 0.003 0.000 0.208 10 L C 2.318 179.217 176.870 0.048 0.000 1.071 10 L CA 2.757 57.591 54.840 -0.008 0.000 0.745 10 L CB -0.639 41.366 42.059 -0.090 0.000 0.892 10 L HN 0.472 nan 8.230 nan 0.000 0.431 11 K N -0.781 119.655 120.400 0.059 0.000 2.032 11 K HA -0.232 4.090 4.320 0.003 0.000 0.209 11 K C 1.772 178.436 176.600 0.105 0.000 1.048 11 K CA 2.014 58.352 56.287 0.084 0.000 0.927 11 K CB -0.254 32.289 32.500 0.071 0.000 0.712 11 K HN 0.416 nan 8.250 nan 0.000 0.441 12 D N 0.222 120.684 120.400 0.103 0.000 2.117 12 D HA -0.139 4.502 4.640 0.003 0.000 0.197 12 D C 2.053 178.442 176.300 0.148 0.000 0.987 12 D CA 1.723 55.792 54.000 0.115 0.000 0.829 12 D CB -0.337 40.529 40.800 0.110 0.000 0.961 12 D HN 0.385 nan 8.370 nan 0.000 0.460 13 S N 0.146 115.921 115.700 0.125 0.000 2.419 13 S HA -0.105 4.367 4.470 0.003 0.000 0.233 13 S C 2.175 176.975 174.600 0.334 0.000 1.016 13 S CA 0.570 58.868 58.200 0.164 0.000 0.974 13 S CB -0.505 62.766 63.200 0.119 0.000 0.786 13 S HN 0.264 nan 8.310 nan 0.000 0.492 14 I N 0.836 121.608 120.570 0.336 0.000 2.400 14 I HA 0.034 4.205 4.170 0.003 0.000 0.248 14 I C 2.324 178.693 176.117 0.420 0.000 1.109 14 I CA 0.796 62.368 61.300 0.453 0.000 1.425 14 I CB -0.283 37.911 38.000 0.323 0.000 1.094 14 I HN 0.241 nan 8.210 nan 0.000 0.425 15 I N 0.582 121.301 120.570 0.248 0.000 2.335 15 I HA -0.335 3.837 4.170 0.003 0.000 0.251 15 I C 2.509 178.756 176.117 0.218 0.000 1.129 15 I CA 1.364 62.741 61.300 0.129 0.000 1.402 15 I CB -0.315 37.694 38.000 0.014 0.000 1.069 15 I HN 0.208 nan 8.210 nan 0.000 0.424 16 F N 1.869 121.906 119.950 0.144 0.000 2.115 16 F HA -0.328 4.201 4.527 0.002 0.000 0.300 16 F C 1.965 177.788 175.800 0.039 0.000 1.092 16 F CA 1.715 59.759 58.000 0.074 0.000 1.245 16 F CB -0.742 38.158 39.000 -0.168 0.000 0.995 16 F HN -0.043 nan 8.300 nan 0.000 0.481 17 F N 0.963 120.862 119.950 -0.084 0.000 2.250 17 F HA -0.207 4.321 4.527 0.003 0.000 0.301 17 F C 2.209 177.955 175.800 -0.089 0.000 1.077 17 F CA 1.667 59.554 58.000 -0.189 0.000 1.348 17 F CB -1.047 37.947 39.000 -0.009 0.000 1.040 17 F HN 0.004 nan 8.300 nan 0.000 0.509 18 D N 0.026 120.473 120.400 0.078 0.000 2.182 18 D HA -0.142 4.500 4.640 0.003 0.000 0.201 18 D C 2.273 178.551 176.300 -0.037 0.000 0.986 18 D CA 1.214 55.195 54.000 -0.031 0.000 0.847 18 D CB -0.394 40.328 40.800 -0.131 0.000 0.942 18 D HN 0.243 nan 8.370 nan 0.000 0.467 19 A N 0.119 122.918 122.820 -0.035 0.000 2.067 19 A HA -0.100 4.222 4.320 0.003 0.000 0.219 19 A C 1.591 179.127 177.584 -0.081 0.000 1.158 19 A CA 1.052 52.940 52.037 -0.249 0.000 0.661 19 A CB -0.105 18.627 19.000 -0.447 0.000 0.801 19 A HN 0.093 nan 8.150 nan 0.000 0.452 20 N N -0.501 118.137 118.700 -0.103 0.000 2.205 20 N HA 0.124 4.865 4.740 0.003 0.000 0.201 20 N C -0.336 175.020 175.510 -0.256 0.000 1.128 20 N CA 0.070 53.127 53.050 0.011 0.000 0.867 20 N CB 0.238 38.798 38.487 0.123 0.000 0.996 20 N HN 0.376 nan 8.380 nan 0.000 0.503 21 K N 0.434 120.602 120.400 -0.387 0.000 2.489 21 K HA 0.085 4.407 4.320 0.003 0.000 0.278 21 K C -0.380 175.824 176.600 -0.660 0.000 1.000 21 K CA 0.209 56.046 56.287 -0.751 0.000 1.012 21 K CB 0.720 32.669 32.500 -0.917 0.000 0.903 21 K HN 0.054 nan 8.250 nan 0.000 0.485 22 C N 2.130 121.094 119.300 -0.560 0.000 2.614 22 C HA 0.858 5.320 4.460 0.003 0.000 0.320 22 C C 0.116 175.010 174.990 -0.160 0.000 1.200 22 C CA 0.784 59.563 59.018 -0.398 0.000 1.700 22 C CB 0.324 27.807 27.740 -0.428 0.000 2.275 22 C HN 1.039 nan 8.230 nan 0.000 0.492 23 G N 5.507 114.258 108.800 -0.081 0.000 2.479 23 G HA2 -0.028 3.934 3.960 0.003 0.000 0.686 23 G HA3 -0.028 3.934 3.960 0.003 0.000 0.686 23 G C -2.679 172.184 174.900 -0.063 0.000 1.295 23 G CA -0.213 44.845 45.100 -0.070 0.000 0.922 23 G HN 0.379 nan 8.290 nan 0.000 0.582 24 P HA -0.021 nan 4.420 nan 0.000 0.219 24 P C 1.327 178.595 177.300 -0.054 0.000 1.146 24 P CA 1.488 64.552 63.100 -0.061 0.000 0.808 24 P CB 0.109 31.776 31.700 -0.056 0.000 0.779 25 Q N -1.545 118.238 119.800 -0.029 0.000 2.204 25 Q HA 0.310 4.651 4.340 0.003 0.000 0.209 25 Q C 1.681 177.662 176.000 -0.031 0.000 0.861 25 Q CA -0.146 55.650 55.803 -0.011 0.000 0.971 25 Q CB 0.022 28.777 28.738 0.029 0.000 1.095 25 Q HN 0.125 nan 8.270 nan 0.000 0.486 26 A N 0.738 123.509 122.820 -0.081 0.000 1.940 26 A HA -0.131 4.190 4.320 0.003 0.000 0.219 26 A C 2.048 179.477 177.584 -0.258 0.000 1.176 26 A CA 1.780 53.682 52.037 -0.224 0.000 0.631 26 A CB -0.667 18.203 19.000 -0.217 0.000 0.814 26 A HN 0.479 nan 8.150 nan 0.000 0.446 27 G N -0.991 107.700 108.800 -0.181 0.000 2.920 27 G HA2 0.128 4.090 3.960 0.003 0.000 0.208 27 G HA3 0.128 4.090 3.960 0.003 0.000 0.208 27 G C 0.488 175.292 174.900 -0.159 0.000 1.159 27 G CA 0.307 45.301 45.100 -0.177 0.000 0.784 27 G HN 0.620 nan 8.290 nan 0.000 0.535 28 E N 1.391 121.506 120.200 -0.143 0.000 2.299 28 E HA 0.079 4.430 4.350 0.003 0.000 0.272 28 E C 0.109 176.626 176.600 -0.140 0.000 1.043 28 E CA -0.419 55.912 56.400 -0.115 0.000 0.895 28 E CB 0.044 29.699 29.700 -0.075 0.000 1.011 28 E HN 0.209 nan 8.360 nan 0.000 0.432 29 N N 2.842 121.468 118.700 -0.124 0.000 2.735 29 N HA -0.241 4.500 4.740 0.003 0.000 0.248 29 N C -1.117 174.286 175.510 -0.178 0.000 1.083 29 N CA 0.641 53.614 53.050 -0.129 0.000 0.703 29 N CB -1.242 37.184 38.487 -0.103 0.000 1.005 29 N HN 0.538 nan 8.380 nan 0.000 0.550 30 N N 0.890 119.465 118.700 -0.208 0.000 2.438 30 N HA 0.257 4.999 4.740 0.003 0.000 0.282 30 N C 1.414 176.737 175.510 -0.311 0.000 1.037 30 N CA -0.181 52.706 53.050 -0.272 0.000 0.942 30 N CB 1.702 40.024 38.487 -0.275 0.000 1.136 30 N HN -0.010 nan 8.380 nan 0.000 0.481 31 V N 1.427 121.072 119.914 -0.449 0.000 2.809 31 V HA 0.154 4.276 4.120 0.003 0.000 0.256 31 V C 0.341 176.087 176.094 -0.580 0.000 1.080 31 V CA 0.921 62.906 62.300 -0.525 0.000 1.102 31 V CB -0.888 30.536 31.823 -0.665 0.000 0.705 31 V HN 0.342 nan 8.190 nan 0.000 0.475 32 F N 3.113 122.824 119.950 -0.397 0.000 2.404 32 F HA 0.429 4.958 4.527 0.003 0.000 0.358 32 F C 1.161 176.593 175.800 -0.613 0.000 1.120 32 F CA -1.401 56.196 58.000 -0.673 0.000 1.144 32 F CB 0.784 38.939 39.000 -1.409 0.000 1.133 32 F HN 0.179 nan 8.300 nan 0.000 0.495 33 D N 1.092 121.391 120.400 -0.169 0.000 2.348 33 D HA -0.184 4.457 4.640 0.003 0.000 0.216 33 D C 1.351 177.610 176.300 -0.068 0.000 0.970 33 D CA 0.570 54.519 54.000 -0.085 0.000 0.889 33 D CB -0.473 40.345 40.800 0.030 0.000 0.912 33 D HN 0.643 nan 8.370 nan 0.000 0.524 34 W N 0.017 121.244 121.300 -0.121 0.000 3.256 34 W HA 0.348 5.010 4.660 0.003 0.000 0.269 34 W C -0.180 176.227 176.519 -0.188 0.000 1.310 34 W CA -0.758 56.421 57.345 -0.277 0.000 1.673 34 W CB -0.469 28.504 29.460 -0.812 0.000 1.115 34 W HN -0.246 nan 8.180 nan 0.000 0.686 35 R N 1.103 121.409 120.500 -0.322 0.000 2.532 35 R HA 0.660 5.002 4.340 0.003 0.000 0.295 35 R C 0.247 176.445 176.300 -0.171 0.000 0.968 35 R CA -0.189 55.758 56.100 -0.256 0.000 0.916 35 R CB 1.570 31.627 30.300 -0.404 0.000 1.124 35 R HN 0.115 nan 8.270 nan 0.000 0.463 36 G N -0.284 108.440 108.800 -0.126 0.000 2.870 36 G HA2 0.569 4.531 3.960 0.003 0.000 0.299 36 G HA3 0.569 4.531 3.960 0.003 0.000 0.299 36 G C -1.319 173.510 174.900 -0.118 0.000 1.324 36 G CA -0.425 44.608 45.100 -0.113 0.000 0.808 36 G HN 0.601 nan 8.290 nan 0.000 0.535 37 A N -1.162 121.594 122.820 -0.105 0.000 2.511 37 A HA 0.503 4.824 4.320 0.003 0.000 0.242 37 A C 0.672 178.174 177.584 -0.135 0.000 1.069 37 A CA 0.690 52.662 52.037 -0.107 0.000 0.763 37 A CB -1.117 17.829 19.000 -0.089 0.000 1.001 37 A HN 2.099 nan 8.150 nan 0.000 0.498 38 C N -0.279 118.933 119.300 -0.146 0.000 3.173 38 C HA 0.749 5.211 4.460 0.003 0.000 0.310 38 C C -0.045 174.829 174.990 -0.193 0.000 1.306 38 C CA -0.851 58.008 59.018 -0.264 0.000 1.426 38 C CB 0.013 27.582 27.740 -0.286 0.000 1.800 38 C HN 1.150 nan 8.230 nan 0.000 0.470 39 H N 0.676 119.685 119.070 -0.101 0.000 2.415 39 H HA -0.155 4.402 4.556 0.002 0.000 0.323 39 H C 1.389 176.664 175.328 -0.089 0.000 1.035 39 H CA 0.951 56.940 56.048 -0.098 0.000 1.098 39 H CB -1.445 28.267 29.762 -0.084 0.000 1.575 39 H HN 1.049 nan 8.280 nan 0.000 0.387 40 T N -4.067 110.463 114.554 -0.039 0.000 3.160 40 T HA -0.081 4.270 4.350 0.003 0.000 0.257 40 T C 1.709 176.385 174.700 -0.040 0.000 1.147 40 T CA 0.926 62.998 62.100 -0.046 0.000 1.064 40 T CB 0.112 68.942 68.868 -0.063 0.000 0.949 40 T HN 0.671 nan 8.240 nan 0.000 0.526 41 T N -1.815 112.720 114.554 -0.032 0.000 3.129 41 T HA 0.223 4.574 4.350 0.003 0.000 0.267 41 T C -0.193 174.479 174.700 -0.047 0.000 1.018 41 T CA -0.668 61.407 62.100 -0.041 0.000 0.903 41 T CB -0.234 68.607 68.868 -0.044 0.000 1.067 41 T HN 0.069 nan 8.240 nan 0.000 0.549 42 D N 2.070 122.448 120.400 -0.037 0.000 2.533 42 D HA 0.385 5.027 4.640 0.003 0.000 0.236 42 D C 1.587 177.835 176.300 -0.086 0.000 1.137 42 D CA 1.979 55.945 54.000 -0.056 0.000 0.867 42 D CB 0.361 41.136 40.800 -0.040 0.000 1.170 42 D HN 0.516 nan 8.370 nan 0.000 0.474 43 G N 1.670 110.394 108.800 -0.126 0.000 2.195 43 G HA2 -0.366 3.595 3.960 0.003 0.000 0.246 43 G HA3 -0.366 3.595 3.960 0.003 0.000 0.246 43 G C 1.295 176.097 174.900 -0.163 0.000 0.984 43 G CA 0.874 45.859 45.100 -0.192 0.000 0.633 43 G HN 0.624 nan 8.290 nan 0.000 0.525 44 S N 1.242 116.874 115.700 -0.112 0.000 2.442 44 S HA -0.121 4.350 4.470 0.003 0.000 0.236 44 S C 1.878 176.425 174.600 -0.088 0.000 1.007 44 S CA 1.798 59.944 58.200 -0.089 0.000 0.965 44 S CB -0.322 62.838 63.200 -0.067 0.000 0.773 44 S HN 0.788 nan 8.310 nan 0.000 0.504 45 D N 2.087 122.427 120.400 -0.099 0.000 2.312 45 D HA -0.084 4.558 4.640 0.003 0.000 0.211 45 D C 1.658 177.906 176.300 -0.087 0.000 0.964 45 D CA 1.256 55.205 54.000 -0.084 0.000 0.877 45 D CB -0.391 40.358 40.800 -0.084 0.000 0.924 45 D HN 0.649 nan 8.370 nan 0.000 0.515 46 V N -4.483 115.354 119.914 -0.128 0.000 3.380 46 V HA 0.578 4.700 4.120 0.003 0.000 0.307 46 V C 1.313 177.343 176.094 -0.107 0.000 1.434 46 V CA 0.098 62.329 62.300 -0.116 0.000 1.075 46 V CB -0.123 31.589 31.823 -0.184 0.000 0.954 46 V HN 0.255 nan 8.190 nan 0.000 0.444 47 G N 0.516 109.254 108.800 -0.105 0.000 2.198 47 G HA2 -0.170 3.792 3.960 0.003 0.000 0.257 47 G HA3 -0.170 3.792 3.960 0.003 0.000 0.257 47 G C -0.128 174.716 174.900 -0.093 0.000 1.042 47 G CA 0.347 45.399 45.100 -0.079 0.000 0.791 47 G HN 1.081 nan 8.290 nan 0.000 0.502 48 V N -0.127 119.695 119.914 -0.154 0.000 2.709 48 V HA 0.480 4.602 4.120 0.003 0.000 0.308 48 V C -0.284 175.720 176.094 -0.149 0.000 1.062 48 V CA -0.966 61.241 62.300 -0.155 0.000 0.901 48 V CB 2.053 33.724 31.823 -0.252 0.000 1.003 48 V HN 0.319 nan 8.190 nan 0.000 0.425 49 D N 4.055 124.400 120.400 -0.091 0.000 2.342 49 D HA 0.200 4.842 4.640 0.003 0.000 0.260 49 D C 0.269 176.532 176.300 -0.062 0.000 1.278 49 D CA 0.333 54.291 54.000 -0.070 0.000 0.910 49 D CB 0.699 41.473 40.800 -0.044 0.000 1.079 49 D HN 0.491 nan 8.370 nan 0.000 0.496 50 L N 3.542 124.727 121.223 -0.062 0.000 3.110 50 L HA 0.143 4.484 4.340 0.003 0.000 0.266 50 L C 0.864 177.792 176.870 0.096 0.000 1.257 50 L CA -0.367 54.480 54.840 0.011 0.000 1.038 50 L CB 0.085 42.107 42.059 -0.062 0.000 1.395 50 L HN 0.375 nan 8.230 nan 0.000 0.566 51 T N -2.146 112.417 114.554 0.016 0.000 2.868 51 T HA 0.677 5.028 4.350 0.003 0.000 0.292 51 T C 0.638 175.281 174.700 -0.095 0.000 1.028 51 T CA 0.332 62.407 62.100 -0.042 0.000 1.059 51 T CB 2.062 70.892 68.868 -0.062 0.000 0.991 51 T HN 0.416 nan 8.240 nan 0.000 0.531 52 G N -0.172 108.480 108.800 -0.247 0.000 2.447 52 G HA2 0.445 4.407 3.960 0.003 0.000 0.220 52 G HA3 0.445 4.407 3.960 0.003 0.000 0.220 52 G C 0.245 174.692 174.900 -0.754 0.000 1.261 52 G CA 0.034 44.844 45.100 -0.483 0.000 1.000 52 G HN 2.614 nan 8.290 nan 0.000 0.515 53 G N -1.923 106.338 108.800 -0.898 0.000 2.693 53 G HA2 0.294 4.255 3.960 0.003 0.000 0.226 53 G HA3 0.294 4.255 3.960 0.003 0.000 0.226 53 G C -0.475 174.045 174.900 -0.634 0.000 1.354 53 G CA 0.625 45.179 45.100 -0.911 0.000 0.873 53 G HN 1.953 nan 8.290 nan 0.000 0.562 54 Y N -0.235 119.829 120.300 -0.395 0.000 2.512 54 Y HA 0.597 5.148 4.550 0.002 0.000 0.348 54 Y C 0.861 176.705 175.900 -0.094 0.000 0.990 54 Y CA -0.721 57.219 58.100 -0.266 0.000 1.033 54 Y CB 1.524 39.873 38.460 -0.185 0.000 1.259 54 Y HN 0.716 nan 8.280 nan 0.000 0.461 55 H N 0.748 119.900 119.070 0.136 0.000 2.815 55 H HA -0.037 4.521 4.556 0.003 0.000 0.350 55 H C 0.243 175.693 175.328 0.203 0.000 1.080 55 H CA 0.087 56.205 56.048 0.116 0.000 1.433 55 H CB 1.063 30.910 29.762 0.140 0.000 1.432 55 H HN 0.805 nan 8.280 nan 0.000 0.592 56 D N 2.054 122.655 120.400 0.336 0.000 2.084 56 D HA -0.114 4.528 4.640 0.003 0.000 0.194 56 D C 1.096 177.591 176.300 0.326 0.000 0.990 56 D CA 1.853 56.071 54.000 0.363 0.000 0.826 56 D CB 0.321 41.421 40.800 0.501 0.000 0.971 56 D HN 0.597 nan 8.370 nan 0.000 0.453 57 A N -1.476 121.499 122.820 0.259 0.000 2.254 57 A HA 0.569 4.890 4.320 0.003 0.000 0.186 57 A C 1.617 179.275 177.584 0.123 0.000 1.413 57 A CA 0.273 52.435 52.037 0.208 0.000 1.742 57 A CB -0.335 18.763 19.000 0.163 0.000 2.016 57 A HN 0.169 nan 8.150 nan 0.000 0.796 58 G N 0.427 109.215 108.800 -0.020 0.000 3.088 58 G HA2 0.344 4.306 3.960 0.003 0.000 0.217 58 G HA3 0.344 4.306 3.960 0.003 0.000 0.217 58 G C 0.134 174.711 174.900 -0.538 0.000 1.159 58 G CA 1.029 45.952 45.100 -0.295 0.000 0.760 58 G HN 0.698 nan 8.290 nan 0.000 0.550 59 D N -1.423 118.770 120.400 -0.346 0.000 2.567 59 D HA 0.286 4.928 4.640 0.003 0.000 0.275 59 D C 0.161 176.200 176.300 -0.436 0.000 1.195 59 D CA -0.808 52.923 54.000 -0.449 0.000 1.087 59 D CB 0.309 41.067 40.800 -0.070 0.000 1.165 59 D HN 0.231 nan 8.370 nan 0.000 0.609 60 H N -1.945 116.992 119.070 -0.223 0.000 2.923 60 H HA 0.364 4.921 4.556 0.002 0.000 0.268 60 H C -0.264 174.877 175.328 -0.312 0.000 1.148 60 H CA -0.511 55.267 56.048 -0.450 0.000 1.146 60 H CB 0.973 30.377 29.762 -0.597 0.000 1.607 60 H HN -0.054 nan 8.280 nan 0.000 0.566 61 V N 2.031 121.847 119.914 -0.163 0.000 2.775 61 V HA 0.025 4.146 4.120 0.003 0.000 0.299 61 V C 0.348 176.280 176.094 -0.271 0.000 1.062 61 V CA -0.118 61.965 62.300 -0.362 0.000 1.063 61 V CB 1.240 32.617 31.823 -0.742 0.000 0.994 61 V HN 0.293 nan 8.190 nan 0.000 0.483 62 K N 4.402 124.644 120.400 -0.263 0.000 2.347 62 K HA 0.421 4.742 4.320 0.003 0.000 0.262 62 K C -1.278 175.308 176.600 -0.023 0.000 1.052 62 K CA -0.155 56.111 56.287 -0.035 0.000 0.946 62 K CB 0.639 33.151 32.500 0.019 0.000 1.220 62 K HN 0.395 nan 8.250 nan 0.000 0.450 63 F N 0.761 120.817 119.950 0.177 0.000 2.411 63 F HA 0.170 4.698 4.527 0.002 0.000 0.355 63 F C 1.677 177.584 175.800 0.178 0.000 1.117 63 F CA -0.216 57.875 58.000 0.151 0.000 1.139 63 F CB 1.285 40.261 39.000 -0.040 0.000 1.120 63 F HN 0.684 nan 8.300 nan 0.000 0.493 64 G N 3.130 112.217 108.800 0.479 0.000 2.469 64 G HA2 -0.269 3.692 3.960 0.003 0.000 0.219 64 G HA3 -0.269 3.692 3.960 0.003 0.000 0.219 64 G C 1.565 176.603 174.900 0.230 0.000 1.150 64 G CA 0.759 46.106 45.100 0.412 0.000 0.763 64 G HN 0.563 nan 8.290 nan 0.000 0.561 65 L N 2.044 123.326 121.223 0.098 0.000 1.988 65 L HA 0.073 4.415 4.340 0.003 0.000 0.207 65 L C 0.177 177.100 176.870 0.089 0.000 1.071 65 L CA 1.892 56.767 54.840 0.060 0.000 0.744 65 L CB -1.059 41.034 42.059 0.056 0.000 0.893 65 L HN 0.131 nan 8.230 nan 0.000 0.433 66 P HA -0.195 nan 4.420 nan 0.000 0.221 66 P C 1.385 178.846 177.300 0.267 0.000 1.150 66 P CA 1.191 64.295 63.100 0.006 0.000 0.800 66 P CB 0.122 31.551 31.700 -0.452 0.000 0.787 67 Q N 0.681 120.667 119.800 0.310 0.000 2.046 67 Q HA -0.065 4.276 4.340 0.003 0.000 0.200 67 Q C 2.378 178.652 176.000 0.457 0.000 0.975 67 Q CA 2.342 58.462 55.803 0.529 0.000 0.836 67 Q CB -1.292 27.858 28.738 0.686 0.000 0.896 67 Q HN 0.186 nan 8.270 nan 0.000 0.428 68 G N -0.724 108.264 108.800 0.312 0.000 2.402 68 G HA2 -0.301 3.660 3.960 0.003 0.000 0.216 68 G HA3 -0.301 3.660 3.960 0.003 0.000 0.216 68 G C 1.268 176.224 174.900 0.093 0.000 1.162 68 G CA 0.789 45.939 45.100 0.084 0.000 0.777 68 G HN 0.519 nan 8.290 nan 0.000 0.539 69 Y N 2.221 122.568 120.300 0.080 0.000 2.128 69 Y HA -0.179 4.373 4.550 0.003 0.000 0.284 69 Y C 3.034 178.984 175.900 0.084 0.000 1.154 69 Y CA 2.066 60.229 58.100 0.105 0.000 1.149 69 Y CB -0.381 38.194 38.460 0.191 0.000 0.976 69 Y HN 0.213 nan 8.280 nan 0.000 0.505 70 S N 0.558 116.301 115.700 0.072 0.000 2.359 70 S HA -0.234 4.238 4.470 0.003 0.000 0.224 70 S C 2.268 176.622 174.600 -0.411 0.000 1.035 70 S CA 1.241 59.392 58.200 -0.082 0.000 1.018 70 S CB -0.927 62.392 63.200 0.199 0.000 0.876 70 S HN 0.676 nan 8.310 nan 0.000 0.448 71 A N 1.397 123.822 122.820 -0.659 0.000 1.933 71 A HA 0.117 4.438 4.320 0.003 0.000 0.218 71 A C 2.326 179.717 177.584 -0.322 0.000 1.175 71 A CA 1.699 53.266 52.037 -0.784 0.000 0.628 71 A CB -0.974 17.707 19.000 -0.531 0.000 0.814 71 A HN 0.518 nan 8.150 nan 0.000 0.444 72 A N -0.169 122.530 122.820 -0.203 0.000 1.898 72 A HA 0.008 4.330 4.320 0.003 0.000 0.216 72 A C 1.944 179.515 177.584 -0.021 0.000 1.181 72 A CA 1.521 53.498 52.037 -0.100 0.000 0.620 72 A CB -0.403 18.643 19.000 0.077 0.000 0.819 72 A HN 0.386 nan 8.150 nan 0.000 0.442 73 I N -0.026 120.477 120.570 -0.111 0.000 2.315 73 I HA -0.154 4.018 4.170 0.003 0.000 0.248 73 I C 2.392 178.576 176.117 0.111 0.000 1.117 73 I CA 0.954 62.282 61.300 0.047 0.000 1.404 73 I CB -1.381 36.496 38.000 -0.205 0.000 1.071 73 I HN 0.271 nan 8.210 nan 0.000 0.419 74 L N 0.401 121.607 121.223 -0.028 0.000 2.056 74 L HA -0.105 4.236 4.340 0.003 0.000 0.207 74 L C 2.625 179.488 176.870 -0.012 0.000 1.078 74 L CA 1.478 56.310 54.840 -0.013 0.000 0.749 74 L CB -1.036 40.931 42.059 -0.154 0.000 0.901 74 L HN 0.277 nan 8.230 nan 0.000 0.433 75 G N -1.006 107.757 108.800 -0.062 0.000 2.422 75 G HA2 -0.306 3.656 3.960 0.003 0.000 0.218 75 G HA3 -0.306 3.656 3.960 0.003 0.000 0.218 75 G C 1.255 176.160 174.900 0.009 0.000 1.146 75 G CA 0.290 45.335 45.100 -0.091 0.000 0.769 75 G HN 0.406 nan 8.290 nan 0.000 0.547 76 W N 2.652 123.873 121.300 -0.132 0.000 2.388 76 W HA -0.127 4.534 4.660 0.002 0.000 0.294 76 W C 2.935 179.529 176.519 0.125 0.000 1.212 76 W CA 1.674 59.016 57.345 -0.004 0.000 1.271 76 W CB -0.649 28.931 29.460 0.200 0.000 1.126 76 W HN 0.302 nan 8.180 nan 0.000 0.535 77 S N 0.056 115.892 115.700 0.226 0.000 2.368 77 S HA -0.244 4.228 4.470 0.003 0.000 0.225 77 S C 1.958 176.706 174.600 0.248 0.000 1.030 77 S CA 1.446 59.799 58.200 0.255 0.000 0.999 77 S CB -1.174 62.262 63.200 0.393 0.000 0.844 77 S HN 0.189 nan 8.310 nan 0.000 0.459 78 L N 0.304 121.505 121.223 -0.037 0.000 2.093 78 L HA 0.081 4.423 4.340 0.003 0.000 0.208 78 L C 2.308 179.147 176.870 -0.052 0.000 1.085 78 L CA 1.664 56.305 54.840 -0.331 0.000 0.755 78 L CB -1.133 40.649 42.059 -0.462 0.000 0.904 78 L HN 0.424 nan 8.230 nan 0.000 0.435 79 Y N 0.237 120.491 120.300 -0.078 0.000 2.200 79 Y HA -0.182 4.369 4.550 0.003 0.000 0.290 79 Y C 2.377 178.253 175.900 -0.039 0.000 1.137 79 Y CA 2.021 60.105 58.100 -0.026 0.000 1.163 79 Y CB 0.071 38.551 38.460 0.032 0.000 0.988 79 Y HN 0.275 nan 8.280 nan 0.000 0.518 80 E N -0.901 119.226 120.200 -0.120 0.000 2.170 80 E HA -0.045 4.307 4.350 0.003 0.000 0.191 80 E C 0.293 176.487 176.600 -0.676 0.000 0.981 80 E CA 0.779 56.866 56.400 -0.522 0.000 0.830 80 E CB -0.095 29.066 29.700 -0.898 0.000 0.775 80 E HN 0.455 nan 8.360 nan 0.000 0.470 81 F N 0.630 120.609 119.950 0.049 0.000 2.879 81 F HA 0.301 4.829 4.527 0.003 0.000 0.354 81 F C 1.531 177.460 175.800 0.214 0.000 1.291 81 F CA -0.750 57.294 58.000 0.074 0.000 1.238 81 F CB 0.235 39.277 39.000 0.071 0.000 1.005 81 F HN -0.183 nan 8.300 nan 0.000 0.508 82 K N 0.737 121.266 120.400 0.214 0.000 2.089 82 K HA -0.249 4.073 4.320 0.003 0.000 0.210 82 K C 1.416 178.156 176.600 0.233 0.000 1.048 82 K CA 2.116 58.522 56.287 0.198 0.000 0.926 82 K CB 0.234 32.745 32.500 0.017 0.000 0.714 82 K HN 0.184 nan 8.250 nan 0.000 0.448 83 E N 0.385 120.666 120.200 0.134 0.000 2.118 83 E HA -0.142 4.209 4.350 0.003 0.000 0.195 83 E C 2.009 178.657 176.600 0.080 0.000 0.992 83 E CA 1.594 58.040 56.400 0.077 0.000 0.804 83 E CB -0.202 29.508 29.700 0.017 0.000 0.741 83 E HN 0.238 nan 8.360 nan 0.000 0.458 84 S N -0.107 115.644 115.700 0.085 0.000 2.382 84 S HA -0.098 4.374 4.470 0.003 0.000 0.228 84 S C 1.609 176.158 174.600 -0.085 0.000 1.027 84 S CA 0.955 59.118 58.200 -0.061 0.000 0.991 84 S CB -0.308 62.772 63.200 -0.200 0.000 0.823 84 S HN 0.208 nan 8.310 nan 0.000 0.469 85 F N 1.955 121.928 119.950 0.038 0.000 2.163 85 F HA -0.014 4.514 4.527 0.002 0.000 0.297 85 F C 2.304 178.122 175.800 0.030 0.000 1.094 85 F CA 0.719 58.744 58.000 0.043 0.000 1.290 85 F CB -0.558 38.475 39.000 0.055 0.000 1.017 85 F HN 0.082 nan 8.300 nan 0.000 0.483 86 D N 0.405 120.934 120.400 0.215 0.000 2.084 86 D HA -0.162 4.480 4.640 0.003 0.000 0.194 86 D C 2.384 178.726 176.300 0.070 0.000 0.990 86 D CA 1.586 55.656 54.000 0.115 0.000 0.826 86 D CB -0.736 40.111 40.800 0.078 0.000 0.971 86 D HN 0.217 nan 8.370 nan 0.000 0.453 87 A N 0.446 123.295 122.820 0.049 0.000 1.978 87 A HA -0.145 4.176 4.320 0.003 0.000 0.220 87 A C 2.168 179.765 177.584 0.022 0.000 1.170 87 A CA 2.380 54.431 52.037 0.024 0.000 0.636 87 A CB -0.747 18.256 19.000 0.005 0.000 0.810 87 A HN 0.391 nan 8.150 nan 0.000 0.448 88 T N -4.360 110.206 114.554 0.021 0.000 3.086 88 T HA 0.412 4.764 4.350 0.003 0.000 0.250 88 T C 1.226 175.949 174.700 0.039 0.000 1.074 88 T CA 0.933 63.044 62.100 0.019 0.000 0.988 88 T CB -0.057 68.804 68.868 -0.011 0.000 0.988 88 T HN 1.688 nan 8.240 nan 0.000 0.530 89 G N 2.046 110.880 108.800 0.056 0.000 2.221 89 G HA2 -0.260 3.702 3.960 0.003 0.000 0.265 89 G HA3 -0.260 3.702 3.960 0.003 0.000 0.265 89 G C 0.605 175.556 174.900 0.085 0.000 1.041 89 G CA 0.211 45.348 45.100 0.062 0.000 0.807 89 G HN 0.541 nan 8.290 nan 0.000 0.502 90 N N -0.765 118.014 118.700 0.133 0.000 2.205 90 N HA 0.039 4.781 4.740 0.003 0.000 0.201 90 N C 2.020 177.684 175.510 0.255 0.000 1.128 90 N CA 0.866 54.028 53.050 0.187 0.000 0.867 90 N CB 0.141 38.749 38.487 0.202 0.000 0.996 90 N HN 0.370 nan 8.380 nan 0.000 0.503 91 T N 0.448 115.137 114.554 0.225 0.000 2.720 91 T HA -0.108 4.244 4.350 0.003 0.000 0.268 91 T C 1.909 176.660 174.700 0.086 0.000 1.037 91 T CA 1.605 63.795 62.100 0.150 0.000 1.144 91 T CB -0.293 68.640 68.868 0.108 0.000 0.864 91 T HN 0.222 nan 8.240 nan 0.000 0.444 92 T N 1.536 116.136 114.554 0.077 0.000 2.684 92 T HA -0.111 4.240 4.350 0.003 0.000 0.267 92 T C 2.066 176.800 174.700 0.057 0.000 1.036 92 T CA 1.484 63.618 62.100 0.057 0.000 1.148 92 T CB -0.225 68.667 68.868 0.040 0.000 0.863 92 T HN 0.227 nan 8.240 nan 0.000 0.436 93 K N 0.998 121.438 120.400 0.067 0.000 2.057 93 K HA 0.030 4.351 4.320 0.003 0.000 0.206 93 K C 2.192 178.838 176.600 0.078 0.000 1.050 93 K CA 1.188 57.512 56.287 0.061 0.000 0.935 93 K CB -0.536 32.005 32.500 0.068 0.000 0.715 93 K HN 0.186 nan 8.250 nan 0.000 0.439 94 M N 0.309 119.972 119.600 0.105 0.000 2.080 94 M HA -0.081 4.401 4.480 0.003 0.000 0.260 94 M C 1.598 177.908 176.300 0.017 0.000 1.068 94 M CA 1.630 56.974 55.300 0.073 0.000 1.109 94 M CB -0.324 32.289 32.600 0.021 0.000 1.342 94 M HN 0.233 nan 8.290 nan 0.000 0.405 95 L N -0.615 120.621 121.223 0.022 0.000 2.131 95 L HA -0.247 4.095 4.340 0.003 0.000 0.210 95 L C 2.469 179.353 176.870 0.023 0.000 1.092 95 L CA 1.323 56.184 54.840 0.035 0.000 0.759 95 L CB -0.772 41.360 42.059 0.121 0.000 0.903 95 L HN 0.448 nan 8.230 nan 0.000 0.435 96 Q N -0.671 119.151 119.800 0.036 0.000 2.079 96 Q HA -0.210 4.131 4.340 0.003 0.000 0.200 96 Q C 2.274 178.308 176.000 0.056 0.000 0.974 96 Q CA 1.072 56.890 55.803 0.026 0.000 0.840 96 Q CB -0.100 28.643 28.738 0.009 0.000 0.898 96 Q HN 0.509 nan 8.270 nan 0.000 0.430 97 Q N 0.665 120.508 119.800 0.071 0.000 2.084 97 Q HA -0.102 4.240 4.340 0.003 0.000 0.202 97 Q C 2.241 178.377 176.000 0.226 0.000 0.978 97 Q CA 1.122 57.004 55.803 0.131 0.000 0.844 97 Q CB -0.333 28.438 28.738 0.056 0.000 0.898 97 Q HN 0.417 nan 8.270 nan 0.000 0.426 98 L N 0.573 121.885 121.223 0.149 0.000 2.056 98 L HA -0.150 4.192 4.340 0.003 0.000 0.207 98 L C 2.601 179.567 176.870 0.160 0.000 1.078 98 L CA 1.202 56.152 54.840 0.183 0.000 0.749 98 L CB -0.383 41.692 42.059 0.027 0.000 0.901 98 L HN 0.172 nan 8.230 nan 0.000 0.433 99 K N -0.831 119.583 120.400 0.024 0.000 2.211 99 K HA -0.231 4.091 4.320 0.003 0.000 0.203 99 K C 2.180 178.791 176.600 0.019 0.000 1.050 99 K CA 1.193 57.445 56.287 -0.059 0.000 0.945 99 K CB -0.101 32.254 32.500 -0.242 0.000 0.732 99 K HN 0.138 nan 8.250 nan 0.000 0.451 100 Y N -0.107 120.157 120.300 -0.059 0.000 2.293 100 Y HA -0.181 4.371 4.550 0.002 0.000 0.291 100 Y C 1.491 177.307 175.900 -0.141 0.000 1.137 100 Y CA 1.437 59.439 58.100 -0.163 0.000 1.202 100 Y CB -0.030 38.249 38.460 -0.301 0.000 0.990 100 Y HN 0.005 nan 8.280 nan 0.000 0.537 101 F N -0.444 119.558 119.950 0.086 0.000 2.098 101 F HA -0.194 4.335 4.527 0.003 0.000 0.294 101 F C 2.788 178.221 175.800 -0.611 0.000 1.107 101 F CA 2.040 59.922 58.000 -0.197 0.000 1.234 101 F CB -1.206 37.728 39.000 -0.110 0.000 1.002 101 F HN 0.055 nan 8.300 nan 0.000 0.472 102 T N -2.738 111.803 114.554 -0.022 0.000 2.833 102 T HA -0.176 4.175 4.350 0.003 0.000 0.269 102 T C 1.588 176.342 174.700 0.089 0.000 1.054 102 T CA 1.581 63.726 62.100 0.075 0.000 1.135 102 T CB -0.552 68.442 68.868 0.210 0.000 0.869 102 T HN 0.067 nan 8.240 nan 0.000 0.466 103 D N 0.285 120.718 120.400 0.053 0.000 2.149 103 D HA -0.072 4.570 4.640 0.003 0.000 0.198 103 D C 1.616 177.932 176.300 0.026 0.000 0.990 103 D CA 1.046 55.077 54.000 0.052 0.000 0.839 103 D CB -0.490 40.256 40.800 -0.091 0.000 0.948 103 D HN 0.537 nan 8.370 nan 0.000 0.460 104 Y N 0.635 120.803 120.300 -0.221 0.000 2.200 104 Y HA -0.189 4.363 4.550 0.003 0.000 0.290 104 Y C 1.893 177.847 175.900 0.090 0.000 1.137 104 Y CA 1.190 59.191 58.100 -0.166 0.000 1.163 104 Y CB -0.545 37.743 38.460 -0.287 0.000 0.988 104 Y HN -0.175 nan 8.280 nan 0.000 0.518 105 F N 0.051 120.055 119.950 0.090 0.000 2.134 105 F HA -0.204 4.325 4.527 0.002 0.000 0.299 105 F C 2.323 178.223 175.800 0.167 0.000 1.097 105 F CA 1.083 59.159 58.000 0.127 0.000 1.264 105 F CB -1.372 37.742 39.000 0.190 0.000 1.001 105 F HN 0.080 nan 8.300 nan 0.000 0.479 106 L N -0.263 121.132 121.223 0.287 0.000 2.056 106 L HA -0.215 4.126 4.340 0.003 0.000 0.207 106 L C 2.330 179.310 176.870 0.183 0.000 1.078 106 L CA 1.423 56.391 54.840 0.213 0.000 0.749 106 L CB -0.646 41.488 42.059 0.126 0.000 0.901 106 L HN 0.082 nan 8.230 nan 0.000 0.433 107 K N -0.434 120.033 120.400 0.112 0.000 2.148 107 K HA -0.068 4.254 4.320 0.003 0.000 0.204 107 K C 1.956 178.592 176.600 0.059 0.000 1.050 107 K CA 1.222 57.548 56.287 0.065 0.000 0.942 107 K CB -0.066 32.454 32.500 0.033 0.000 0.724 107 K HN 0.131 nan 8.250 nan 0.000 0.446 108 S N 0.088 115.807 115.700 0.030 0.000 2.607 108 S HA -0.062 4.409 4.470 0.003 0.000 0.224 108 S C 0.149 174.884 174.600 0.224 0.000 0.969 108 S CA 0.307 58.493 58.200 -0.023 0.000 0.927 108 S CB -0.180 62.765 63.200 -0.425 0.000 0.772 108 S HN 0.290 nan 8.310 nan 0.000 0.533 109 H N 2.110 121.312 119.070 0.219 0.000 2.360 109 H HA 0.302 4.860 4.556 0.003 0.000 0.233 109 H C -1.725 173.692 175.328 0.148 0.000 1.473 109 H CA -2.278 53.927 56.048 0.262 0.000 1.352 109 H CB 0.552 30.484 29.762 0.283 0.000 1.493 109 H HN -0.008 nan 8.280 nan 0.000 0.533 110 P HA -0.138 nan 4.420 nan 0.000 0.218 110 P C -0.510 176.714 177.300 -0.127 0.000 1.148 110 P CA 0.984 64.077 63.100 -0.012 0.000 0.822 110 P CB 0.780 32.526 31.700 0.077 0.000 0.784 111 N N -2.098 116.451 118.700 -0.251 0.000 2.774 111 N HA 0.165 4.906 4.740 0.003 0.000 0.264 111 N C 0.656 175.892 175.510 -0.456 0.000 1.415 111 N CA -0.394 52.504 53.050 -0.254 0.000 0.815 111 N CB 0.094 38.514 38.487 -0.110 0.000 1.514 111 N HN -0.277 nan 8.380 nan 0.000 0.523 112 S N -1.855 113.714 115.700 -0.220 0.000 2.442 112 S HA -0.153 4.319 4.470 0.003 0.000 0.236 112 S C 0.984 175.640 174.600 0.094 0.000 1.007 112 S CA 1.423 59.586 58.200 -0.061 0.000 0.965 112 S CB -1.147 62.060 63.200 0.012 0.000 0.773 112 S HN 0.880 nan 8.310 nan 0.000 0.504 113 T N -1.916 112.659 114.554 0.034 0.000 3.182 113 T HA 0.401 4.752 4.350 0.003 0.000 0.277 113 T C -0.009 174.736 174.700 0.075 0.000 1.013 113 T CA -0.460 61.683 62.100 0.072 0.000 0.900 113 T CB 0.277 69.158 68.868 0.023 0.000 1.098 113 T HN 0.207 nan 8.240 nan 0.000 0.543 114 T N 1.963 116.578 114.554 0.103 0.000 2.886 114 T HA 0.665 5.016 4.350 0.003 0.000 0.292 114 T C -1.987 172.878 174.700 0.275 0.000 1.012 114 T CA -0.567 61.571 62.100 0.064 0.000 0.982 114 T CB 1.875 70.701 68.868 -0.070 0.000 1.018 114 T HN 0.248 nan 8.240 nan 0.000 0.451 115 F N 3.038 122.964 119.950 -0.040 0.000 2.730 115 F HA 0.498 5.027 4.527 0.003 0.000 0.335 115 F C -1.824 173.954 175.800 -0.036 0.000 1.212 115 F CA -1.303 56.728 58.000 0.050 0.000 1.016 115 F CB 0.885 39.933 39.000 0.080 0.000 1.290 115 F HN 0.536 nan 8.300 nan 0.000 0.495 116 Y N 5.970 125.977 120.300 -0.488 0.000 2.335 116 Y HA 0.227 4.778 4.550 0.003 0.000 0.331 116 Y C 0.352 175.868 175.900 -0.640 0.000 1.094 116 Y CA 0.240 58.077 58.100 -0.439 0.000 1.253 116 Y CB 0.594 38.867 38.460 -0.311 0.000 1.203 116 Y HN 0.604 nan 8.280 nan 0.000 0.508 117 Y N -0.691 119.519 120.300 -0.151 0.000 2.610 117 Y HA 0.426 4.978 4.550 0.003 0.000 0.254 117 Y C -0.365 175.635 175.900 0.167 0.000 1.110 117 Y CA -0.793 57.282 58.100 -0.042 0.000 1.238 117 Y CB 0.193 38.736 38.460 0.137 0.000 1.322 117 Y HN 0.521 nan 8.280 nan 0.000 0.547 118 Q N 1.507 121.375 119.800 0.113 0.000 2.263 118 Q HA 0.631 4.972 4.340 0.003 0.000 0.262 118 Q C -2.279 173.709 176.000 -0.019 0.000 0.984 118 Q CA -0.716 55.167 55.803 0.133 0.000 0.813 118 Q CB 2.811 31.708 28.738 0.266 0.000 1.299 118 Q HN 0.152 nan 8.270 nan 0.000 0.428 119 V N 3.310 123.196 119.914 -0.047 0.000 2.409 119 V HA 0.911 5.032 4.120 0.003 0.000 0.291 119 V C 0.253 176.223 176.094 -0.205 0.000 1.020 119 V CA 0.448 62.684 62.300 -0.107 0.000 0.848 119 V CB 1.119 32.910 31.823 -0.054 0.000 0.990 119 V HN 1.006 nan 8.190 nan 0.000 0.430 120 G N 3.704 112.376 108.800 -0.212 0.000 2.570 120 G HA2 0.041 4.003 3.960 0.003 0.000 0.686 120 G HA3 0.041 4.003 3.960 0.003 0.000 0.686 120 G C -1.097 173.661 174.900 -0.236 0.000 1.257 120 G CA -0.626 44.331 45.100 -0.239 0.000 0.846 120 G HN 0.730 nan 8.290 nan 0.000 0.627 121 E N 0.663 120.752 120.200 -0.186 0.000 2.185 121 E HA 0.535 4.886 4.350 0.003 0.000 0.261 121 E C 1.493 178.016 176.600 -0.127 0.000 0.879 121 E CA 0.174 56.507 56.400 -0.112 0.000 0.756 121 E CB 0.940 30.599 29.700 -0.067 0.000 1.152 121 E HN 1.019 nan 8.360 nan 0.000 0.416 122 G N 5.231 113.978 108.800 -0.087 0.000 2.513 122 G HA2 -0.332 3.629 3.960 0.003 0.000 0.219 122 G HA3 -0.332 3.629 3.960 0.003 0.000 0.219 122 G C 1.178 175.835 174.900 -0.405 0.000 1.160 122 G CA 0.708 45.553 45.100 -0.425 0.000 0.767 122 G HN 0.531 nan 8.290 nan 0.000 0.571 123 N N 1.298 120.067 118.700 0.115 0.000 2.069 123 N HA -0.125 4.616 4.740 0.003 0.000 0.191 123 N C 2.564 178.125 175.510 0.085 0.000 1.031 123 N CA 1.538 54.686 53.050 0.164 0.000 0.852 123 N CB -0.539 38.061 38.487 0.188 0.000 1.018 123 N HN 0.352 nan 8.380 nan 0.000 0.423 124 A N 1.039 123.886 122.820 0.046 0.000 1.898 124 A HA -0.163 4.159 4.320 0.003 0.000 0.216 124 A C 2.027 179.656 177.584 0.076 0.000 1.181 124 A CA 1.793 53.867 52.037 0.061 0.000 0.620 124 A CB -0.727 18.290 19.000 0.029 0.000 0.819 124 A HN 0.306 nan 8.150 nan 0.000 0.442 125 D N -0.907 119.488 120.400 -0.008 0.000 2.149 125 D HA -0.195 4.447 4.640 0.003 0.000 0.198 125 D C 1.590 178.018 176.300 0.213 0.000 0.990 125 D CA 1.530 55.552 54.000 0.036 0.000 0.839 125 D CB -0.351 40.393 40.800 -0.093 0.000 0.948 125 D HN 0.749 nan 8.370 nan 0.000 0.460 126 H N -1.569 117.550 119.070 0.081 0.000 2.546 126 H HA 0.016 4.573 4.556 0.002 0.000 0.277 126 H C 1.648 177.112 175.328 0.226 0.000 1.004 126 H CA 1.121 57.247 56.048 0.130 0.000 1.231 126 H CB 0.180 30.021 29.762 0.131 0.000 1.382 126 H HN 0.267 nan 8.280 nan 0.000 0.580 127 T N -2.071 112.691 114.554 0.346 0.000 3.113 127 T HA -0.113 4.238 4.350 0.003 0.000 0.256 127 T C 0.320 175.277 174.700 0.429 0.000 1.131 127 T CA -0.028 62.268 62.100 0.327 0.000 1.074 127 T CB -0.346 68.662 68.868 0.234 0.000 0.944 127 T HN 0.218 nan 8.240 nan 0.000 0.516 128 Y N 0.995 121.463 120.300 0.280 0.000 2.323 128 Y HA 0.493 5.044 4.550 0.002 0.000 0.331 128 Y C -1.106 174.947 175.900 0.256 0.000 1.092 128 Y CA -2.266 55.996 58.100 0.270 0.000 1.150 128 Y CB 0.966 39.519 38.460 0.154 0.000 1.200 128 Y HN 0.273 nan 8.280 nan 0.000 0.472 129 W N 7.874 128.735 121.300 -0.731 0.000 2.631 129 W HA 0.572 5.234 4.660 0.003 0.000 0.321 129 W C -1.262 174.675 176.519 -0.970 0.000 1.004 129 W CA -0.462 56.406 57.345 -0.796 0.000 1.291 129 W CB 1.374 30.317 29.460 -0.861 0.000 1.300 129 W HN 0.961 nan 8.180 nan 0.000 0.422 130 G N 1.922 110.074 108.800 -1.079 0.000 2.342 130 G HA2 0.480 4.442 3.960 0.003 0.000 0.297 130 G HA3 0.480 4.442 3.960 0.003 0.000 0.297 130 G C -1.511 173.269 174.900 -0.200 0.000 1.313 130 G CA -0.275 44.500 45.100 -0.541 0.000 0.830 130 G HN 0.629 nan 8.290 nan 0.000 0.506 131 A N 0.721 123.536 122.820 -0.008 0.000 2.462 131 A HA 0.620 4.941 4.320 0.003 0.000 0.243 131 A C -0.453 177.170 177.584 0.064 0.000 1.076 131 A CA -0.284 51.777 52.037 0.040 0.000 0.773 131 A CB 0.363 19.384 19.000 0.035 0.000 1.010 131 A HN 0.447 nan 8.150 nan 0.000 0.493 132 P HA -0.147 nan 4.420 nan 0.000 0.220 132 P C 0.556 177.603 177.300 -0.422 0.000 1.148 132 P CA 1.253 64.033 63.100 -0.533 0.000 0.803 132 P CB 0.229 31.460 31.700 -0.780 0.000 0.782 133 E N 0.422 120.489 120.200 -0.223 0.000 2.268 133 E HA -0.136 4.216 4.350 0.003 0.000 0.195 133 E C 1.504 178.006 176.600 -0.163 0.000 0.995 133 E CA 0.982 57.264 56.400 -0.196 0.000 0.836 133 E CB -0.493 29.146 29.700 -0.101 0.000 0.763 133 E HN 0.513 nan 8.360 nan 0.000 0.491 134 E N 0.070 120.216 120.200 -0.090 0.000 2.501 134 E HA 0.027 4.379 4.350 0.003 0.000 0.201 134 E C 0.067 176.630 176.600 -0.062 0.000 1.016 134 E CA -0.162 56.221 56.400 -0.029 0.000 0.920 134 E CB 0.354 30.094 29.700 0.067 0.000 1.023 134 E HN 0.140 nan 8.360 nan 0.000 0.474 135 Q N 1.961 121.623 119.800 -0.230 0.000 2.389 135 Q HA 0.050 4.392 4.340 0.003 0.000 0.244 135 Q C 0.345 176.155 176.000 -0.316 0.000 1.056 135 Q CA -0.005 55.509 55.803 -0.483 0.000 0.908 135 Q CB 0.357 28.712 28.738 -0.638 0.000 1.273 135 Q HN 0.068 nan 8.270 nan 0.000 0.471 136 T N 0.062 114.488 114.554 -0.212 0.000 3.206 136 T HA 0.290 4.642 4.350 0.003 0.000 0.253 136 T C 0.639 175.280 174.700 -0.099 0.000 1.042 136 T CA -0.151 61.870 62.100 -0.132 0.000 0.931 136 T CB 0.344 69.163 68.868 -0.082 0.000 1.029 136 T HN 0.469 nan 8.240 nan 0.000 0.564 137 G N 1.014 109.744 108.800 -0.118 0.000 2.390 137 G HA2 0.373 4.335 3.960 0.003 0.000 0.270 137 G HA3 0.373 4.335 3.960 0.003 0.000 0.270 137 G C -0.127 174.740 174.900 -0.055 0.000 1.211 137 G CA -0.547 44.507 45.100 -0.077 0.000 0.842 137 G HN 0.248 nan 8.290 nan 0.000 0.519 138 Q N 0.612 120.384 119.800 -0.048 0.000 2.286 138 Q HA 0.083 4.425 4.340 0.003 0.000 0.290 138 Q C 0.218 176.183 176.000 -0.058 0.000 1.049 138 Q CA 0.648 56.422 55.803 -0.048 0.000 0.923 138 Q CB 0.639 29.350 28.738 -0.045 0.000 1.183 138 Q HN 0.474 nan 8.270 nan 0.000 0.383 139 R N 4.265 124.725 120.500 -0.066 0.000 2.393 139 R HA 0.441 4.782 4.340 0.003 0.000 0.310 139 R C -2.133 174.105 176.300 -0.104 0.000 0.968 139 R CA -1.559 54.485 56.100 -0.094 0.000 0.867 139 R CB 1.373 31.603 30.300 -0.116 0.000 1.124 139 R HN 0.414 nan 8.270 nan 0.000 0.450 140 P HA 0.114 nan 4.420 nan 0.000 0.284 140 P C -0.934 176.277 177.300 -0.149 0.000 1.253 140 P CA -0.452 62.572 63.100 -0.125 0.000 0.800 140 P CB 1.501 33.125 31.700 -0.127 0.000 0.961 141 S N 2.946 118.560 115.700 -0.143 0.000 3.869 141 S HA 0.053 4.525 4.470 0.003 0.000 0.241 141 S C 1.426 175.944 174.600 -0.138 0.000 1.363 141 S CA -0.377 57.740 58.200 -0.139 0.000 0.894 141 S CB -0.735 62.347 63.200 -0.196 0.000 1.519 141 S HN 0.373 nan 8.310 nan 0.000 0.470 142 L N 2.667 123.746 121.223 -0.240 0.000 2.012 142 L HA -0.005 4.337 4.340 0.003 0.000 0.210 142 L C -0.329 176.210 176.870 -0.552 0.000 1.073 142 L CA 1.959 56.526 54.840 -0.456 0.000 0.748 142 L CB -0.142 41.516 42.059 -0.670 0.000 0.891 142 L HN 0.486 nan 8.230 nan 0.000 0.431 143 Y N -0.984 119.192 120.300 -0.206 0.000 2.499 143 Y HA 0.554 5.106 4.550 0.003 0.000 0.347 143 Y C -0.190 175.309 175.900 -0.667 0.000 0.987 143 Y CA -1.472 56.366 58.100 -0.438 0.000 1.044 143 Y CB 1.280 39.358 38.460 -0.638 0.000 1.245 143 Y HN -0.010 nan 8.280 nan 0.000 0.461 144 K N 0.466 120.640 120.400 -0.377 0.000 2.551 144 K HA 0.974 5.296 4.320 0.003 0.000 0.269 144 K C -1.858 174.711 176.600 -0.051 0.000 0.949 144 K CA -1.137 54.929 56.287 -0.368 0.000 0.849 144 K CB 2.268 34.437 32.500 -0.551 0.000 1.411 144 K HN 0.664 nan 8.250 nan 0.000 0.432 145 A N 1.792 124.701 122.820 0.148 0.000 2.312 145 A HA 0.711 5.033 4.320 0.003 0.000 0.326 145 A C -1.167 176.455 177.584 0.063 0.000 1.172 145 A CA -0.218 51.943 52.037 0.206 0.000 0.821 145 A CB 0.526 19.710 19.000 0.307 0.000 1.166 145 A HN 0.962 nan 8.150 nan 0.000 0.493 146 D N 0.720 121.137 120.400 0.029 0.000 2.768 146 D HA 0.442 5.083 4.640 0.003 0.000 0.327 146 D C -2.744 173.553 176.300 -0.006 0.000 1.302 146 D CA -1.138 52.863 54.000 0.001 0.000 0.897 146 D CB 0.207 40.990 40.800 -0.028 0.000 1.420 146 D HN 0.058 nan 8.370 nan 0.000 0.494 147 P HA -0.107 nan 4.420 nan 0.000 0.220 147 P C 0.797 178.084 177.300 -0.021 0.000 1.144 147 P CA 1.938 65.026 63.100 -0.019 0.000 0.800 147 P CB 0.079 31.770 31.700 -0.014 0.000 0.772 148 S N -4.207 111.485 115.700 -0.014 0.000 2.539 148 S HA 0.218 4.690 4.470 0.003 0.000 0.221 148 S C 0.596 175.192 174.600 -0.006 0.000 0.987 148 S CA -0.263 57.930 58.200 -0.011 0.000 0.929 148 S CB -0.077 63.120 63.200 -0.004 0.000 0.832 148 S HN -0.157 nan 8.310 nan 0.000 0.492 149 S N 4.370 120.069 115.700 -0.001 0.000 2.718 149 S HA 0.493 4.965 4.470 0.003 0.000 0.294 149 S C -2.817 171.791 174.600 0.013 0.000 1.157 149 S CA -1.031 57.180 58.200 0.018 0.000 1.121 149 S CB 1.676 64.904 63.200 0.046 0.000 1.015 149 S HN 0.352 nan 8.310 nan 0.000 0.479 150 P HA 0.456 nan 4.420 nan 0.000 0.274 150 P C -0.691 176.562 177.300 -0.079 0.000 1.231 150 P CA -0.484 62.559 63.100 -0.094 0.000 0.790 150 P CB 1.028 32.629 31.700 -0.165 0.000 0.951 151 A N 1.265 123.997 122.820 -0.147 0.000 3.224 151 A HA 0.234 4.556 4.320 0.003 0.000 0.198 151 A C 1.395 178.841 177.584 -0.231 0.000 1.080 151 A CA -0.208 51.711 52.037 -0.195 0.000 1.184 151 A CB -0.860 18.000 19.000 -0.234 0.000 1.277 151 A HN 0.306 nan 8.150 nan 0.000 0.680 152 S N 1.161 116.687 115.700 -0.290 0.000 2.387 152 S HA -0.216 4.255 4.470 0.003 0.000 0.230 152 S C 1.873 176.381 174.600 -0.153 0.000 1.035 152 S CA 2.075 60.094 58.200 -0.303 0.000 1.014 152 S CB -0.226 62.638 63.200 -0.559 0.000 0.836 152 S HN 0.901 nan 8.310 nan 0.000 0.466 153 D N 1.615 121.975 120.400 -0.066 0.000 2.103 153 D HA -0.067 4.575 4.640 0.003 0.000 0.199 153 D C 1.826 178.099 176.300 -0.044 0.000 0.978 153 D CA 0.849 54.852 54.000 0.005 0.000 0.829 153 D CB -0.782 40.061 40.800 0.072 0.000 0.981 153 D HN 0.426 nan 8.370 nan 0.000 0.464 154 I N 0.336 120.833 120.570 -0.121 0.000 2.179 154 I HA -0.209 3.962 4.170 0.003 0.000 0.242 154 I C 2.673 178.672 176.117 -0.198 0.000 1.088 154 I CA 0.725 61.933 61.300 -0.154 0.000 1.357 154 I CB -0.232 37.567 38.000 -0.336 0.000 1.051 154 I HN -0.047 nan 8.210 nan 0.000 0.409 155 L N -0.053 121.023 121.223 -0.245 0.000 2.083 155 L HA -0.206 4.136 4.340 0.003 0.000 0.209 155 L C 2.665 179.368 176.870 -0.279 0.000 1.083 155 L CA 1.236 55.867 54.840 -0.347 0.000 0.752 155 L CB -0.500 41.385 42.059 -0.290 0.000 0.899 155 L HN 0.188 nan 8.230 nan 0.000 0.433 156 S N -0.854 114.758 115.700 -0.147 0.000 2.371 156 S HA -0.120 4.351 4.470 0.003 0.000 0.224 156 S C 1.863 176.463 174.600 -0.001 0.000 1.029 156 S CA 0.846 59.027 58.200 -0.032 0.000 0.978 156 S CB -0.098 63.130 63.200 0.046 0.000 0.833 156 S HN 0.370 nan 8.310 nan 0.000 0.466 157 E N 1.152 121.355 120.200 0.005 0.000 2.106 157 E HA -0.060 4.291 4.350 0.003 0.000 0.192 157 E C 2.196 178.720 176.600 -0.126 0.000 0.984 157 E CA 1.090 57.525 56.400 0.059 0.000 0.806 157 E CB -0.762 28.996 29.700 0.096 0.000 0.750 157 E HN 0.443 nan 8.360 nan 0.000 0.458 158 T N 0.599 114.964 114.554 -0.315 0.000 2.777 158 T HA -0.124 4.228 4.350 0.003 0.000 0.266 158 T C 2.010 176.433 174.700 -0.462 0.000 1.040 158 T CA 1.476 63.206 62.100 -0.616 0.000 1.141 158 T CB -0.218 68.118 68.868 -0.887 0.000 0.868 158 T HN 0.116 nan 8.240 nan 0.000 0.444 159 S N 1.144 116.633 115.700 -0.353 0.000 2.356 159 S HA -0.099 4.373 4.470 0.003 0.000 0.223 159 S C 2.412 176.861 174.600 -0.251 0.000 1.032 159 S CA 1.385 59.422 58.200 -0.272 0.000 1.005 159 S CB -0.569 62.529 63.200 -0.169 0.000 0.867 159 S HN 0.514 nan 8.310 nan 0.000 0.449 160 A N 1.350 124.035 122.820 -0.225 0.000 1.902 160 A HA 0.177 4.499 4.320 0.003 0.000 0.217 160 A C 2.478 179.823 177.584 -0.398 0.000 1.181 160 A CA 1.922 53.752 52.037 -0.345 0.000 0.623 160 A CB -1.400 17.423 19.000 -0.295 0.000 0.818 160 A HN 0.795 nan 8.150 nan 0.000 0.443 161 A N -0.397 122.271 122.820 -0.253 0.000 1.933 161 A HA -0.031 4.290 4.320 0.003 0.000 0.218 161 A C 2.162 179.664 177.584 -0.136 0.000 1.175 161 A CA 1.510 53.437 52.037 -0.184 0.000 0.628 161 A CB -0.539 18.427 19.000 -0.058 0.000 0.814 161 A HN 0.476 nan 8.150 nan 0.000 0.444 162 L N -1.012 120.133 121.223 -0.130 0.000 2.109 162 L HA -0.111 4.231 4.340 0.003 0.000 0.207 162 L C 2.722 179.522 176.870 -0.116 0.000 1.086 162 L CA 1.586 56.379 54.840 -0.079 0.000 0.760 162 L CB -0.673 41.325 42.059 -0.101 0.000 0.910 162 L HN 0.327 nan 8.230 nan 0.000 0.437 163 T N 0.133 114.567 114.554 -0.200 0.000 2.777 163 T HA -0.120 4.231 4.350 0.003 0.000 0.266 163 T C 1.965 176.550 174.700 -0.191 0.000 1.040 163 T CA 1.056 63.049 62.100 -0.179 0.000 1.141 163 T CB -0.164 68.558 68.868 -0.244 0.000 0.868 163 T HN 0.164 nan 8.240 nan 0.000 0.444 164 L N 0.158 121.138 121.223 -0.406 0.000 2.131 164 L HA -0.057 4.284 4.340 0.003 0.000 0.210 164 L C 2.545 179.289 176.870 -0.211 0.000 1.092 164 L CA 0.878 55.422 54.840 -0.493 0.000 0.759 164 L CB -0.380 41.267 42.059 -0.687 0.000 0.903 164 L HN 0.258 nan 8.230 nan 0.000 0.435 165 M N -1.018 118.515 119.600 -0.112 0.000 2.175 165 M HA -0.251 4.231 4.480 0.003 0.000 0.264 165 M C 2.152 178.496 176.300 0.073 0.000 1.063 165 M CA 1.759 57.053 55.300 -0.010 0.000 1.119 165 M CB -0.614 31.996 32.600 0.018 0.000 1.377 165 M HN 0.246 nan 8.290 nan 0.000 0.415 166 Y N 0.263 120.537 120.300 -0.044 0.000 2.128 166 Y HA -0.219 4.333 4.550 0.003 0.000 0.284 166 Y C 1.683 177.596 175.900 0.022 0.000 1.154 166 Y CA 2.119 60.217 58.100 -0.005 0.000 1.149 166 Y CB -0.626 37.794 38.460 -0.066 0.000 0.976 166 Y HN 0.273 nan 8.280 nan 0.000 0.505 167 L N 0.332 121.446 121.223 -0.182 0.000 2.083 167 L HA -0.225 4.117 4.340 0.003 0.000 0.209 167 L C 1.858 178.680 176.870 -0.080 0.000 1.083 167 L CA 1.426 56.143 54.840 -0.205 0.000 0.752 167 L CB -0.555 41.453 42.059 -0.084 0.000 0.899 167 L HN 0.285 nan 8.230 nan 0.000 0.433 168 N N -1.629 117.064 118.700 -0.012 0.000 2.424 168 N HA -0.100 4.642 4.740 0.003 0.000 0.178 168 N C 1.166 176.745 175.510 0.115 0.000 1.060 168 N CA 0.765 53.844 53.050 0.049 0.000 0.901 168 N CB 0.293 38.802 38.487 0.037 0.000 0.979 168 N HN 0.294 nan 8.380 nan 0.000 0.451 169 Y N 1.590 121.847 120.300 -0.072 0.000 2.453 169 Y HA 0.158 4.709 4.550 0.003 0.000 0.247 169 Y C 1.848 177.718 175.900 -0.050 0.000 1.124 169 Y CA -0.106 57.979 58.100 -0.024 0.000 1.243 169 Y CB 0.373 38.879 38.460 0.078 0.000 1.213 169 Y HN -0.033 nan 8.280 nan 0.000 0.523 170 K N -0.686 119.657 120.400 -0.094 0.000 2.152 170 K HA -0.204 4.118 4.320 0.003 0.000 0.206 170 K C 0.871 177.388 176.600 -0.139 0.000 1.048 170 K CA 2.251 58.439 56.287 -0.166 0.000 0.933 170 K CB -0.564 31.697 32.500 -0.399 0.000 0.721 170 K HN 0.382 nan 8.250 nan 0.000 0.447 171 N N 0.248 118.856 118.700 -0.153 0.000 2.463 171 N HA 0.098 4.840 4.740 0.003 0.000 0.181 171 N C 1.458 176.860 175.510 -0.180 0.000 1.078 171 N CA 0.317 53.286 53.050 -0.135 0.000 0.902 171 N CB 0.090 38.512 38.487 -0.108 0.000 0.970 171 N HN 0.220 nan 8.380 nan 0.000 0.451 172 I N -0.667 119.717 120.570 -0.310 0.000 2.685 172 I HA 0.028 4.200 4.170 0.003 0.000 0.251 172 I C 0.052 175.945 176.117 -0.374 0.000 1.102 172 I CA 0.558 61.601 61.300 -0.428 0.000 1.442 172 I CB 0.480 37.997 38.000 -0.805 0.000 1.194 172 I HN -0.048 nan 8.210 nan 0.000 0.448 173 D N 0.010 120.178 120.400 -0.388 0.000 2.328 173 D HA 0.115 4.756 4.640 0.003 0.000 0.243 173 D C 0.813 177.151 176.300 0.064 0.000 1.324 173 D CA 0.019 53.961 54.000 -0.097 0.000 0.966 173 D CB 1.127 41.942 40.800 0.025 0.000 1.324 173 D HN 0.087 nan 8.370 nan 0.000 0.549 174 S N 1.738 117.462 115.700 0.040 0.000 2.399 174 S HA -0.123 4.349 4.470 0.003 0.000 0.231 174 S C 2.002 176.687 174.600 0.142 0.000 1.022 174 S CA 0.934 59.184 58.200 0.085 0.000 0.983 174 S CB -0.021 63.209 63.200 0.050 0.000 0.803 174 S HN 0.372 nan 8.310 nan 0.000 0.480 175 A N 0.916 123.817 122.820 0.135 0.000 1.873 175 A HA 0.010 4.331 4.320 0.003 0.000 0.215 175 A C 2.076 179.767 177.584 0.177 0.000 1.186 175 A CA 1.425 53.543 52.037 0.134 0.000 0.616 175 A CB -1.268 17.802 19.000 0.116 0.000 0.823 175 A HN 0.619 nan 8.150 nan 0.000 0.442 176 Y N 0.644 121.026 120.300 0.136 0.000 2.181 176 Y HA -0.060 4.492 4.550 0.003 0.000 0.288 176 Y C 2.647 178.659 175.900 0.188 0.000 1.146 176 Y CA 1.143 59.340 58.100 0.162 0.000 1.164 176 Y CB -0.470 38.129 38.460 0.232 0.000 0.982 176 Y HN 0.312 nan 8.280 nan 0.000 0.515 177 A N -0.797 122.219 122.820 0.326 0.000 1.908 177 A HA -0.214 4.108 4.320 0.003 0.000 0.218 177 A C 2.236 179.981 177.584 0.268 0.000 1.181 177 A CA 2.384 54.603 52.037 0.303 0.000 0.627 177 A CB -1.345 17.833 19.000 0.297 0.000 0.818 177 A HN 0.487 nan 8.150 nan 0.000 0.445 178 T N -0.637 114.040 114.554 0.204 0.000 2.867 178 T HA -0.105 4.247 4.350 0.003 0.000 0.268 178 T C 1.931 176.606 174.700 -0.042 0.000 1.057 178 T CA 1.571 63.714 62.100 0.071 0.000 1.136 178 T CB -0.142 68.766 68.868 0.068 0.000 0.874 178 T HN 0.627 nan 8.240 nan 0.000 0.466 179 K N 0.317 120.676 120.400 -0.068 0.000 2.097 179 K HA -0.104 4.218 4.320 0.003 0.000 0.206 179 K C 2.347 178.848 176.600 -0.164 0.000 1.049 179 K CA 1.270 57.484 56.287 -0.121 0.000 0.933 179 K CB -0.360 32.036 32.500 -0.172 0.000 0.717 179 K HN 0.313 nan 8.250 nan 0.000 0.442 180 C N 0.554 119.718 119.300 -0.226 0.000 2.446 180 C HA -0.082 4.379 4.460 0.003 0.000 0.277 180 C C 2.513 177.424 174.990 -0.132 0.000 1.275 180 C CA 0.329 59.240 59.018 -0.179 0.000 1.727 180 C CB -0.765 26.885 27.740 -0.150 0.000 2.010 180 C HN 0.568 nan 8.230 nan 0.000 0.486 181 L N 1.856 122.988 121.223 -0.152 0.000 2.046 181 L HA -0.078 4.264 4.340 0.003 0.000 0.208 181 L C 2.099 178.847 176.870 -0.204 0.000 1.077 181 L CA 1.914 56.593 54.840 -0.269 0.000 0.747 181 L CB -0.905 40.800 42.059 -0.590 0.000 0.896 181 L HN 0.298 nan 8.230 nan 0.000 0.432 182 N N 0.127 118.739 118.700 -0.147 0.000 2.120 182 N HA -0.138 4.604 4.740 0.003 0.000 0.188 182 N C 1.823 177.301 175.510 -0.053 0.000 1.024 182 N CA 1.569 54.569 53.050 -0.084 0.000 0.852 182 N CB -0.463 37.995 38.487 -0.048 0.000 1.003 182 N HN 0.521 nan 8.380 nan 0.000 0.424 183 A N 0.919 123.703 122.820 -0.059 0.000 1.898 183 A HA 0.076 4.397 4.320 0.003 0.000 0.216 183 A C 2.361 179.841 177.584 -0.174 0.000 1.181 183 A CA 1.765 53.764 52.037 -0.063 0.000 0.620 183 A CB -0.774 18.201 19.000 -0.040 0.000 0.819 183 A HN 0.304 nan 8.150 nan 0.000 0.442 184 A N -0.053 122.664 122.820 -0.172 0.000 1.940 184 A HA -0.184 4.137 4.320 0.003 0.000 0.219 184 A C 2.105 179.603 177.584 -0.144 0.000 1.176 184 A CA 1.880 53.797 52.037 -0.200 0.000 0.631 184 A CB -0.422 18.450 19.000 -0.213 0.000 0.814 184 A HN 0.554 nan 8.150 nan 0.000 0.446 185 K N -0.367 119.970 120.400 -0.105 0.000 2.057 185 K HA -0.137 4.184 4.320 0.003 0.000 0.206 185 K C 1.955 178.592 176.600 0.061 0.000 1.050 185 K CA 1.574 57.858 56.287 -0.004 0.000 0.935 185 K CB -0.161 32.343 32.500 0.008 0.000 0.715 185 K HN 0.644 nan 8.250 nan 0.000 0.439 186 E N 0.815 121.017 120.200 0.003 0.000 2.072 186 E HA -0.126 4.226 4.350 0.003 0.000 0.190 186 E C 2.063 178.624 176.600 -0.065 0.000 0.982 186 E CA 0.788 57.201 56.400 0.022 0.000 0.803 186 E CB -0.044 29.730 29.700 0.124 0.000 0.755 186 E HN 0.225 nan 8.360 nan 0.000 0.453 187 L N 0.161 121.255 121.223 -0.214 0.000 2.093 187 L HA -0.178 4.163 4.340 0.003 0.000 0.208 187 L C 2.565 179.335 176.870 -0.166 0.000 1.085 187 L CA 1.041 55.693 54.840 -0.312 0.000 0.755 187 L CB -0.454 41.290 42.059 -0.524 0.000 0.904 187 L HN 0.190 nan 8.230 nan 0.000 0.435 188 Y N 0.955 121.144 120.300 -0.185 0.000 2.181 188 Y HA -0.246 4.306 4.550 0.003 0.000 0.288 188 Y C 2.509 178.373 175.900 -0.061 0.000 1.146 188 Y CA 1.213 59.245 58.100 -0.114 0.000 1.164 188 Y CB -0.290 38.134 38.460 -0.060 0.000 0.982 188 Y HN 0.083 nan 8.280 nan 0.000 0.515 189 A N 0.591 123.403 122.820 -0.013 0.000 1.883 189 A HA -0.247 4.074 4.320 0.003 0.000 0.217 189 A C 2.323 179.818 177.584 -0.148 0.000 1.186 189 A CA 2.252 54.246 52.037 -0.072 0.000 0.624 189 A CB -0.866 18.157 19.000 0.039 0.000 0.822 189 A HN 0.607 nan 8.150 nan 0.000 0.444 190 M N -0.704 118.823 119.600 -0.121 0.000 2.117 190 M HA -0.115 4.367 4.480 0.003 0.000 0.262 190 M C 2.316 178.499 176.300 -0.195 0.000 1.065 190 M CA 1.492 56.720 55.300 -0.120 0.000 1.114 190 M CB -0.632 31.917 32.600 -0.084 0.000 1.361 190 M HN 0.515 nan 8.290 nan 0.000 0.408 191 G N 1.376 110.016 108.800 -0.266 0.000 2.422 191 G HA2 -0.238 3.724 3.960 0.003 0.000 0.218 191 G HA3 -0.238 3.724 3.960 0.003 0.000 0.218 191 G C 1.512 176.161 174.900 -0.419 0.000 1.146 191 G CA 1.267 46.165 45.100 -0.336 0.000 0.769 191 G HN 0.605 nan 8.290 nan 0.000 0.547 192 K N -0.096 120.025 120.400 -0.466 0.000 2.361 192 K HA 0.553 4.874 4.320 0.003 0.000 0.196 192 K C 2.429 178.906 176.600 -0.204 0.000 1.039 192 K CA 0.866 56.910 56.287 -0.404 0.000 1.001 192 K CB 0.002 32.266 32.500 -0.393 0.000 0.795 192 K HN 0.122 nan 8.250 nan 0.000 0.495 193 A N 1.864 124.576 122.820 -0.179 0.000 1.898 193 A HA -0.095 4.227 4.320 0.003 0.000 0.216 193 A C 0.941 178.461 177.584 -0.108 0.000 1.181 193 A CA 1.183 53.157 52.037 -0.105 0.000 0.620 193 A CB -0.322 18.628 19.000 -0.084 0.000 0.819 193 A HN 0.408 nan 8.150 nan 0.000 0.442 194 N N 0.560 119.169 118.700 -0.152 0.000 2.531 194 N HA 0.261 5.003 4.740 0.003 0.000 0.268 194 N C -1.568 173.784 175.510 -0.265 0.000 1.023 194 N CA -0.183 52.774 53.050 -0.155 0.000 0.896 194 N CB 1.038 39.455 38.487 -0.117 0.000 1.233 194 N HN 0.405 nan 8.380 nan 0.000 0.512 195 Q N 1.271 120.885 119.800 -0.310 0.000 2.256 195 Q HA 0.706 5.048 4.340 0.003 0.000 0.254 195 Q C -0.064 175.516 176.000 -0.700 0.000 0.916 195 Q CA -0.673 54.755 55.803 -0.624 0.000 0.932 195 Q CB 1.637 30.078 28.738 -0.496 0.000 1.207 195 Q HN 0.740 nan 8.270 nan 0.000 0.426 196 G N 0.015 108.178 108.800 -1.062 0.000 2.361 196 G HA2 0.293 4.255 3.960 0.003 0.000 0.299 196 G HA3 0.293 4.255 3.960 0.003 0.000 0.299 196 G C -1.067 173.610 174.900 -0.370 0.000 1.544 196 G CA -0.663 44.105 45.100 -0.553 0.000 0.860 196 G HN 0.562 nan 8.290 nan 0.000 0.610 197 V N -0.042 119.851 119.914 -0.034 0.000 2.881 197 V HA 0.857 4.978 4.120 0.003 0.000 0.303 197 V C 1.145 177.209 176.094 -0.049 0.000 1.070 197 V CA 0.354 62.664 62.300 0.018 0.000 1.074 197 V CB 1.033 32.929 31.823 0.121 0.000 1.012 197 V HN 1.689 nan 8.190 nan 0.000 0.482 198 G N 2.020 110.765 108.800 -0.090 0.000 2.621 198 G HA2 0.284 4.245 3.960 0.003 0.000 0.271 198 G HA3 0.284 4.245 3.960 0.003 0.000 0.271 198 G C -0.234 174.630 174.900 -0.060 0.000 1.236 198 G CA -0.889 44.127 45.100 -0.141 0.000 0.958 198 G HN 0.841 nan 8.290 nan 0.000 0.512 199 N N -0.485 118.190 118.700 -0.041 0.000 2.456 199 N HA 0.435 5.177 4.740 0.003 0.000 0.288 199 N C 0.325 175.818 175.510 -0.028 0.000 1.059 199 N CA -0.043 52.873 53.050 -0.224 0.000 0.946 199 N CB 1.868 39.802 38.487 -0.922 0.000 1.150 199 N HN 0.624 nan 8.380 nan 0.000 0.479 200 G N 0.678 109.539 108.800 0.100 0.000 4.530 200 G HA2 0.113 4.074 3.960 0.003 0.000 0.284 200 G HA3 0.113 4.074 3.960 0.003 0.000 0.284 200 G C 0.183 175.310 174.900 0.379 0.000 1.008 200 G CA -0.125 45.177 45.100 0.337 0.000 0.770 200 G HN 0.569 nan 8.290 nan 0.000 0.424 201 Q N -0.400 119.601 119.800 0.334 0.000 0.968 201 Q HA -0.297 4.045 4.340 0.003 0.000 0.349 201 Q C 1.648 177.663 176.000 0.023 0.000 1.042 201 Q CA 1.417 57.384 55.803 0.274 0.000 0.517 201 Q CB -1.479 27.563 28.738 0.506 0.000 5.043 201 Q HN 0.714 nan 8.270 nan 0.000 0.448 202 S N -1.107 114.442 115.700 -0.253 0.000 2.593 202 S HA 0.107 4.579 4.470 0.003 0.000 0.217 202 S C 1.212 175.513 174.600 -0.498 0.000 0.966 202 S CA 0.595 58.571 58.200 -0.373 0.000 0.914 202 S CB -0.027 62.909 63.200 -0.441 0.000 0.776 202 S HN 0.410 nan 8.310 nan 0.000 0.523 203 F N 0.587 120.439 119.950 -0.162 0.000 2.219 203 F HA 0.307 4.836 4.527 0.002 0.000 0.294 203 F C 0.480 175.783 175.800 -0.827 0.000 1.086 203 F CA 0.127 57.848 58.000 -0.466 0.000 1.330 203 F CB -0.273 38.398 39.000 -0.549 0.000 1.047 203 F HN 0.191 nan 8.300 nan 0.000 0.495 204 Y N 0.791 120.945 120.300 -0.244 0.000 2.748 204 Y HA 0.345 4.897 4.550 0.003 0.000 0.359 204 Y C -0.451 175.429 175.900 -0.034 0.000 1.030 204 Y CA -1.078 56.780 58.100 -0.402 0.000 1.169 204 Y CB 0.102 38.138 38.460 -0.707 0.000 1.127 204 Y HN -0.075 nan 8.280 nan 0.000 0.644 205 Q N 2.148 122.074 119.800 0.210 0.000 2.344 205 Q HA 0.568 4.910 4.340 0.003 0.000 0.253 205 Q C 0.030 176.229 176.000 0.331 0.000 1.050 205 Q CA -0.497 55.430 55.803 0.206 0.000 0.912 205 Q CB 1.043 29.838 28.738 0.095 0.000 1.258 205 Q HN 0.678 nan 8.270 nan 0.000 0.443 206 A N 1.893 124.891 122.820 0.297 0.000 2.322 206 A HA 0.372 4.693 4.320 0.003 0.000 0.269 206 A C 0.914 178.568 177.584 0.118 0.000 1.094 206 A CA -0.131 52.063 52.037 0.263 0.000 0.807 206 A CB 0.520 19.666 19.000 0.244 0.000 1.047 206 A HN 0.806 nan 8.150 nan 0.000 0.487 207 T N -2.621 111.965 114.554 0.054 0.000 2.986 207 T HA 0.371 4.723 4.350 0.003 0.000 0.264 207 T C 0.272 174.980 174.700 0.013 0.000 0.964 207 T CA 0.637 62.745 62.100 0.012 0.000 0.895 207 T CB -0.539 68.294 68.868 -0.057 0.000 1.163 207 T HN 1.521 nan 8.240 nan 0.000 0.517 208 S N 0.663 116.379 115.700 0.027 0.000 2.541 208 S HA 0.679 5.150 4.470 0.003 0.000 0.271 208 S C -0.308 174.297 174.600 0.008 0.000 1.133 208 S CA -0.869 57.317 58.200 -0.022 0.000 0.876 208 S CB 1.383 64.609 63.200 0.043 0.000 1.105 208 S HN 0.356 nan 8.310 nan 0.000 0.470 209 F N -0.651 119.275 119.950 -0.039 0.000 2.876 209 F HA 0.565 5.093 4.527 0.002 0.000 0.344 209 F C 1.652 177.377 175.800 -0.125 0.000 1.029 209 F CA 0.054 57.997 58.000 -0.095 0.000 1.154 209 F CB -0.406 38.532 39.000 -0.104 0.000 1.040 209 F HN 0.701 nan 8.300 nan 0.000 0.576 210 G N 1.908 110.433 108.800 -0.458 0.000 2.432 210 G HA2 -0.259 3.702 3.960 0.003 0.000 0.219 210 G HA3 -0.259 3.702 3.960 0.003 0.000 0.219 210 G C 1.284 176.107 174.900 -0.128 0.000 1.135 210 G CA 1.294 46.285 45.100 -0.182 0.000 0.767 210 G HN 0.514 nan 8.290 nan 0.000 0.550 211 D N 1.296 121.411 120.400 -0.476 0.000 2.117 211 D HA -0.123 4.519 4.640 0.003 0.000 0.198 211 D C 1.515 177.681 176.300 -0.224 0.000 0.982 211 D CA 1.234 54.809 54.000 -0.708 0.000 0.828 211 D CB -0.716 39.183 40.800 -1.501 0.000 0.967 211 D HN 0.268 nan 8.370 nan 0.000 0.464 212 D N 0.737 121.061 120.400 -0.126 0.000 2.117 212 D HA -0.062 4.580 4.640 0.003 0.000 0.198 212 D C 2.523 178.914 176.300 0.152 0.000 0.982 212 D CA 0.453 54.487 54.000 0.057 0.000 0.828 212 D CB -0.015 40.813 40.800 0.047 0.000 0.967 212 D HN 0.261 nan 8.370 nan 0.000 0.464 213 L N 1.094 122.363 121.223 0.076 0.000 2.046 213 L HA -0.183 4.158 4.340 0.003 0.000 0.208 213 L C 2.714 179.767 176.870 0.304 0.000 1.077 213 L CA 1.126 56.017 54.840 0.086 0.000 0.747 213 L CB -0.391 41.462 42.059 -0.344 0.000 0.896 213 L HN -0.020 nan 8.230 nan 0.000 0.432 214 A N -0.358 122.626 122.820 0.274 0.000 1.877 214 A HA -0.279 4.043 4.320 0.003 0.000 0.216 214 A C 2.168 179.850 177.584 0.162 0.000 1.186 214 A CA 1.562 53.750 52.037 0.252 0.000 0.620 214 A CB -1.113 17.988 19.000 0.168 0.000 0.822 214 A HN 0.714 nan 8.150 nan 0.000 0.443 215 W N 0.817 122.088 121.300 -0.049 0.000 2.333 215 W HA -0.216 4.445 4.660 0.003 0.000 0.316 215 W C 2.194 178.697 176.519 -0.027 0.000 1.215 215 W CA 2.144 59.434 57.345 -0.092 0.000 1.278 215 W CB -0.365 29.055 29.460 -0.067 0.000 1.154 215 W HN 0.411 nan 8.180 nan 0.000 0.486 216 A N 1.109 123.965 122.820 0.060 0.000 1.933 216 A HA -0.080 4.241 4.320 0.003 0.000 0.218 216 A C 2.166 179.589 177.584 -0.269 0.000 1.175 216 A CA 2.618 54.595 52.037 -0.100 0.000 0.628 216 A CB -1.311 17.741 19.000 0.086 0.000 0.814 216 A HN 0.390 nan 8.150 nan 0.000 0.444 217 A N -0.176 122.547 122.820 -0.162 0.000 1.933 217 A HA -0.103 4.218 4.320 0.003 0.000 0.218 217 A C 2.446 179.854 177.584 -0.292 0.000 1.175 217 A CA 2.487 54.360 52.037 -0.273 0.000 0.628 217 A CB -1.406 17.668 19.000 0.122 0.000 0.814 217 A HN 0.797 nan 8.150 nan 0.000 0.444 218 T N -4.263 110.093 114.554 -0.330 0.000 2.833 218 T HA -0.220 4.132 4.350 0.003 0.000 0.269 218 T C 1.647 175.997 174.700 -0.585 0.000 1.054 218 T CA 1.296 63.126 62.100 -0.450 0.000 1.135 218 T CB -0.561 67.941 68.868 -0.610 0.000 0.869 218 T HN 0.625 nan 8.240 nan 0.000 0.466 219 W N 0.940 121.932 121.300 -0.513 0.000 2.418 219 W HA 0.338 5.000 4.660 0.003 0.000 0.292 219 W C 2.262 178.489 176.519 -0.486 0.000 1.213 219 W CA -0.303 56.712 57.345 -0.549 0.000 1.283 219 W CB -0.270 28.770 29.460 -0.700 0.000 1.119 219 W HN 0.171 nan 8.180 nan 0.000 0.542 220 L N -0.814 120.151 121.223 -0.429 0.000 2.131 220 L HA -0.248 4.093 4.340 0.003 0.000 0.210 220 L C 2.324 178.878 176.870 -0.526 0.000 1.092 220 L CA 1.149 55.562 54.840 -0.712 0.000 0.759 220 L CB -0.791 40.366 42.059 -1.504 0.000 0.903 220 L HN 0.099 nan 8.230 nan 0.000 0.435 221 Y N 0.664 120.712 120.300 -0.419 0.000 2.163 221 Y HA -0.243 4.309 4.550 0.003 0.000 0.288 221 Y C 2.619 178.444 175.900 -0.126 0.000 1.136 221 Y CA 2.008 60.014 58.100 -0.157 0.000 1.147 221 Y CB -0.574 37.812 38.460 -0.123 0.000 0.987 221 Y HN 0.019 nan 8.280 nan 0.000 0.509 222 T N 0.663 115.059 114.554 -0.263 0.000 2.759 222 T HA -0.199 4.152 4.350 0.003 0.000 0.269 222 T C 2.001 176.602 174.700 -0.165 0.000 1.042 222 T CA 1.525 63.477 62.100 -0.246 0.000 1.140 222 T CB -0.653 68.142 68.868 -0.122 0.000 0.864 222 T HN 0.491 nan 8.240 nan 0.000 0.455 223 A N 1.152 123.900 122.820 -0.119 0.000 2.021 223 A HA 0.039 4.360 4.320 0.003 0.000 0.216 223 A C 2.456 179.994 177.584 -0.076 0.000 1.163 223 A CA 1.587 53.620 52.037 -0.007 0.000 0.676 223 A CB -0.438 18.553 19.000 -0.014 0.000 0.818 223 A HN 0.590 nan 8.150 nan 0.000 0.453 224 T N -5.435 109.022 114.554 -0.161 0.000 2.971 224 T HA 0.111 4.462 4.350 0.003 0.000 0.252 224 T C 0.625 175.255 174.700 -0.116 0.000 1.022 224 T CA 0.557 62.596 62.100 -0.102 0.000 0.980 224 T CB -0.136 68.724 68.868 -0.013 0.000 1.044 224 T HN 0.357 nan 8.240 nan 0.000 0.501 225 N N 1.843 120.361 118.700 -0.304 0.000 2.741 225 N HA -0.133 4.608 4.740 0.003 0.000 0.251 225 N C -0.910 174.571 175.510 -0.048 0.000 1.112 225 N CA 1.240 54.063 53.050 -0.379 0.000 0.750 225 N CB -1.351 37.021 38.487 -0.192 0.000 1.119 225 N HN 0.633 nan 8.380 nan 0.000 0.561 226 D N 0.306 120.776 120.400 0.116 0.000 2.380 226 D HA 0.329 4.971 4.640 0.003 0.000 0.230 226 D C 0.810 177.327 176.300 0.362 0.000 1.154 226 D CA -0.171 53.955 54.000 0.209 0.000 0.859 226 D CB 0.702 41.605 40.800 0.171 0.000 1.045 226 D HN -0.011 nan 8.370 nan 0.000 0.495 227 S N 1.811 117.669 115.700 0.264 0.000 2.420 227 S HA -0.204 4.268 4.470 0.003 0.000 0.237 227 S C 2.037 176.631 174.600 -0.010 0.000 1.023 227 S CA 1.723 59.994 58.200 0.118 0.000 0.991 227 S CB -0.243 62.983 63.200 0.044 0.000 0.792 227 S HN 0.797 nan 8.310 nan 0.000 0.488 228 T N -0.619 113.898 114.554 -0.061 0.000 2.778 228 T HA -0.190 4.162 4.350 0.003 0.000 0.269 228 T C 1.461 176.066 174.700 -0.158 0.000 1.050 228 T CA 1.237 63.243 62.100 -0.157 0.000 1.137 228 T CB -0.710 68.005 68.868 -0.254 0.000 0.860 228 T HN 0.419 nan 8.240 nan 0.000 0.468 229 Y N 1.174 121.471 120.300 -0.005 0.000 2.293 229 Y HA 0.107 4.658 4.550 0.003 0.000 0.291 229 Y C 2.466 178.312 175.900 -0.090 0.000 1.137 229 Y CA 0.041 58.118 58.100 -0.037 0.000 1.202 229 Y CB -0.391 38.027 38.460 -0.070 0.000 0.990 229 Y HN 0.210 nan 8.280 nan 0.000 0.537 230 I N -0.960 119.587 120.570 -0.038 0.000 2.500 230 I HA -0.186 3.986 4.170 0.003 0.000 0.252 230 I C 2.058 178.099 176.117 -0.127 0.000 1.142 230 I CA 1.200 62.394 61.300 -0.178 0.000 1.451 230 I CB -1.578 36.180 38.000 -0.404 0.000 1.093 230 I HN 0.171 nan 8.210 nan 0.000 0.430 231 T N 0.900 115.387 114.554 -0.112 0.000 2.746 231 T HA -0.157 4.194 4.350 0.003 0.000 0.267 231 T C 1.524 176.127 174.700 -0.161 0.000 1.039 231 T CA 1.510 63.540 62.100 -0.116 0.000 1.142 231 T CB -0.150 68.655 68.868 -0.106 0.000 0.866 231 T HN 0.253 nan 8.240 nan 0.000 0.444 232 D N 1.284 121.594 120.400 -0.149 0.000 2.097 232 D HA 0.006 4.648 4.640 0.003 0.000 0.195 232 D C 2.418 178.499 176.300 -0.366 0.000 0.989 232 D CA 1.277 55.081 54.000 -0.327 0.000 0.827 232 D CB -0.616 40.225 40.800 0.068 0.000 0.966 232 D HN 0.370 nan 8.370 nan 0.000 0.456 233 A N 1.313 124.115 122.820 -0.030 0.000 1.892 233 A HA -0.245 4.076 4.320 0.003 0.000 0.218 233 A C 2.014 179.596 177.584 -0.003 0.000 1.188 233 A CA 1.697 53.769 52.037 0.058 0.000 0.631 233 A CB -0.636 18.358 19.000 -0.010 0.000 0.822 233 A HN 0.244 nan 8.150 nan 0.000 0.447 234 E N -0.938 119.232 120.200 -0.050 0.000 2.204 234 E HA -0.237 4.115 4.350 0.003 0.000 0.195 234 E C 2.183 178.789 176.600 0.010 0.000 0.990 234 E CA 1.221 57.641 56.400 0.034 0.000 0.821 234 E CB -0.134 29.596 29.700 0.051 0.000 0.750 234 E HN 0.857 nan 8.360 nan 0.000 0.477 235 Q N -0.066 119.657 119.800 -0.129 0.000 2.123 235 Q HA -0.106 4.236 4.340 0.003 0.000 0.196 235 Q C 1.770 177.747 176.000 -0.039 0.000 0.958 235 Q CA 0.799 56.508 55.803 -0.158 0.000 0.841 235 Q CB 0.080 28.615 28.738 -0.339 0.000 0.915 235 Q HN 0.155 nan 8.270 nan 0.000 0.455 236 F N 0.765 120.762 119.950 0.079 0.000 2.186 236 F HA -0.092 4.436 4.527 0.003 0.000 0.299 236 F C 2.117 177.965 175.800 0.080 0.000 1.090 236 F CA 0.485 58.534 58.000 0.083 0.000 1.307 236 F CB -0.489 38.577 39.000 0.110 0.000 1.019 236 F HN 0.136 nan 8.300 nan 0.000 0.489 237 I N 0.265 121.001 120.570 0.277 0.000 2.756 237 I HA -0.203 3.969 4.170 0.003 0.000 0.262 237 I C 1.857 178.124 176.117 0.251 0.000 1.225 237 I CA 1.511 62.975 61.300 0.273 0.000 1.472 237 I CB -0.242 37.898 38.000 0.234 0.000 1.094 237 I HN 0.237 nan 8.210 nan 0.000 0.454 238 T N -1.851 112.800 114.554 0.162 0.000 3.105 238 T HA 0.274 4.625 4.350 0.003 0.000 0.253 238 T C 0.758 175.487 174.700 0.048 0.000 1.047 238 T CA -0.334 61.814 62.100 0.080 0.000 0.944 238 T CB -0.298 68.598 68.868 0.047 0.000 1.016 238 T HN 0.098 nan 8.240 nan 0.000 0.544 247 K N 2.383 122.546 120.400 -0.395 0.000 2.555 247 K HA 0.129 4.451 4.320 0.003 0.000 0.193 247 K C 0.897 177.293 176.600 -0.339 0.000 1.032 247 K CA 0.392 56.360 56.287 -0.532 0.000 1.004 247 K CB 0.001 31.749 32.500 -1.253 0.000 0.804 247 K HN 0.618 nan 8.250 nan 0.000 0.496 248 M N -0.163 119.281 119.600 -0.259 0.000 2.561 248 M HA 0.033 4.514 4.480 0.003 0.000 0.238 248 M C 0.191 176.338 176.300 -0.254 0.000 1.131 248 M CA 0.780 55.977 55.300 -0.171 0.000 1.046 248 M CB -0.050 32.461 32.600 -0.148 0.000 1.532 248 M HN 0.002 nan 8.290 nan 0.000 0.497 249 Q N 0.439 120.009 119.800 -0.383 0.000 2.928 249 Q HA 0.138 4.480 4.340 0.003 0.000 0.353 249 Q C -0.808 175.010 176.000 -0.302 0.000 0.870 249 Q CA -0.270 55.073 55.803 -0.765 0.000 0.963 249 Q CB 1.066 29.115 28.738 -1.149 0.000 1.419 249 Q HN 0.069 nan 8.270 nan 0.000 0.396 250 D N 1.274 121.661 120.400 -0.021 0.000 2.358 250 D HA 0.031 4.673 4.640 0.003 0.000 0.258 250 D C 0.275 176.656 176.300 0.134 0.000 1.223 250 D CA 0.346 54.382 54.000 0.059 0.000 0.886 250 D CB 0.928 41.794 40.800 0.111 0.000 1.120 250 D HN 0.196 nan 8.370 nan 0.000 0.482 251 K N 3.084 123.478 120.400 -0.010 0.000 2.387 251 K HA 0.075 4.396 4.320 0.003 0.000 0.198 251 K C 0.696 177.335 176.600 0.065 0.000 1.022 251 K CA -0.363 55.712 56.287 -0.354 0.000 1.128 251 K CB 1.007 33.177 32.500 -0.549 0.000 0.853 251 K HN 0.510 nan 8.250 nan 0.000 0.523 252 W N -0.059 121.237 121.300 -0.006 0.000 2.152 252 W HA 0.250 4.912 4.660 0.002 0.000 0.632 252 W C 0.113 176.800 176.519 0.280 0.000 1.359 252 W CA -0.165 57.219 57.345 0.065 0.000 1.038 252 W CB 1.238 30.674 29.460 -0.040 0.000 3.417 252 W HN -0.191 nan 8.180 nan 0.000 0.752 253 T N -0.225 114.434 114.554 0.175 0.000 2.665 253 T HA 0.254 4.606 4.350 0.003 0.000 0.303 253 T C -0.970 173.828 174.700 0.163 0.000 1.334 253 T CA -0.811 61.344 62.100 0.092 0.000 1.011 253 T CB 0.889 69.708 68.868 -0.083 0.000 1.573 253 T HN 0.320 nan 8.240 nan 0.000 0.492 254 M N 2.817 122.491 119.600 0.124 0.000 2.246 254 M HA 0.505 4.986 4.480 0.003 0.000 0.350 254 M C -0.390 176.037 176.300 0.212 0.000 1.406 254 M CA 0.161 55.564 55.300 0.171 0.000 1.089 254 M CB -0.904 31.818 32.600 0.203 0.000 1.782 254 M HN 0.882 nan 8.290 nan 0.000 0.457 255 C N 4.083 123.443 119.300 0.100 0.000 3.295 255 C HA 0.460 4.921 4.460 0.003 0.000 0.341 255 C C 0.998 175.616 174.990 -0.621 0.000 1.418 255 C CA -0.867 58.052 59.018 -0.164 0.000 1.240 255 C CB 0.133 27.908 27.740 0.059 0.000 1.562 255 C HN 1.123 nan 8.230 nan 0.000 0.457 256 W N 0.646 121.437 121.300 -0.850 0.000 2.341 256 W HA -0.070 4.592 4.660 0.003 0.000 0.283 256 W C 0.863 177.272 176.519 -0.182 0.000 1.215 256 W CA 2.278 59.218 57.345 -0.675 0.000 1.211 256 W CB -0.963 28.302 29.460 -0.323 0.000 1.131 256 W HN 0.883 nan 8.180 nan 0.000 0.552 257 D N 0.335 120.338 120.400 -0.661 0.000 2.338 257 D HA -0.064 4.578 4.640 0.003 0.000 0.208 257 D C -0.382 175.766 176.300 -0.254 0.000 0.997 257 D CA 0.525 54.243 54.000 -0.470 0.000 0.880 257 D CB -0.009 40.210 40.800 -0.969 0.000 0.980 257 D HN -0.090 nan 8.370 nan 0.000 0.509 258 D N 0.272 120.546 120.400 -0.208 0.000 2.462 258 D HA 0.169 4.810 4.640 0.003 0.000 0.245 258 D C -0.119 176.151 176.300 -0.051 0.000 1.122 258 D CA -0.302 53.666 54.000 -0.054 0.000 0.864 258 D CB 0.802 41.647 40.800 0.076 0.000 1.098 258 D HN -0.125 nan 8.370 nan 0.000 0.541 259 M N 3.472 122.959 119.600 -0.189 0.000 2.589 259 M HA 0.092 4.573 4.480 0.003 0.000 0.344 259 M C 0.244 176.398 176.300 -0.244 0.000 1.168 259 M CA -0.316 54.826 55.300 -0.263 0.000 0.956 259 M CB -0.271 32.077 32.600 -0.420 0.000 1.370 259 M HN 0.433 nan 8.290 nan 0.000 0.518 260 Y N 0.062 120.339 120.300 -0.039 0.000 2.224 260 Y HA -0.167 4.385 4.550 0.002 0.000 0.289 260 Y C 2.384 178.288 175.900 0.007 0.000 1.146 260 Y CA 1.429 59.523 58.100 -0.010 0.000 1.182 260 Y CB -0.635 37.820 38.460 -0.009 0.000 0.983 260 Y HN 0.007 nan 8.280 nan 0.000 0.524 261 V N 0.260 120.268 119.914 0.157 0.000 2.307 261 V HA -0.189 3.933 4.120 0.003 0.000 0.245 261 V C -0.461 175.692 176.094 0.099 0.000 1.045 261 V CA 1.812 64.181 62.300 0.115 0.000 1.024 261 V CB -1.671 30.223 31.823 0.119 0.000 0.651 261 V HN 0.248 nan 8.190 nan 0.000 0.449 262 P HA -0.132 nan 4.420 nan 0.000 0.215 262 P C 1.705 179.064 177.300 0.098 0.000 1.153 262 P CA 1.981 65.097 63.100 0.025 0.000 0.853 262 P CB -0.134 31.297 31.700 -0.449 0.000 0.788 263 A N -0.028 122.828 122.820 0.059 0.000 1.902 263 A HA -0.108 4.213 4.320 0.003 0.000 0.217 263 A C 2.306 179.895 177.584 0.008 0.000 1.181 263 A CA 2.062 54.169 52.037 0.116 0.000 0.623 263 A CB -1.593 17.448 19.000 0.068 0.000 0.818 263 A HN 0.189 nan 8.150 nan 0.000 0.443 264 A N -0.544 122.303 122.820 0.044 0.000 1.930 264 A HA 0.008 4.330 4.320 0.003 0.000 0.217 264 A C 2.113 179.716 177.584 0.032 0.000 1.175 264 A CA 1.640 53.696 52.037 0.032 0.000 0.627 264 A CB -0.587 18.495 19.000 0.136 0.000 0.815 264 A HN 0.686 nan 8.150 nan 0.000 0.443 265 L N 0.051 121.332 121.223 0.097 0.000 2.012 265 L HA -0.160 4.182 4.340 0.003 0.000 0.210 265 L C 2.439 179.385 176.870 0.128 0.000 1.073 265 L CA 1.988 56.933 54.840 0.175 0.000 0.748 265 L CB -0.517 41.735 42.059 0.321 0.000 0.891 265 L HN 0.327 nan 8.230 nan 0.000 0.431 266 R N -0.742 119.788 120.500 0.049 0.000 2.092 266 R HA -0.073 4.269 4.340 0.003 0.000 0.231 266 R C 2.293 178.492 176.300 -0.168 0.000 1.119 266 R CA 1.485 57.529 56.100 -0.093 0.000 0.970 266 R CB -0.541 29.580 30.300 -0.298 0.000 0.864 266 R HN 0.413 nan 8.270 nan 0.000 0.440 267 L N 0.252 121.318 121.223 -0.261 0.000 2.141 267 L HA -0.093 4.248 4.340 0.003 0.000 0.209 267 L C 2.625 179.354 176.870 -0.235 0.000 1.094 267 L CA 0.893 55.462 54.840 -0.451 0.000 0.763 267 L CB -0.479 40.941 42.059 -1.065 0.000 0.908 267 L HN 0.204 nan 8.230 nan 0.000 0.437 268 A N -0.388 122.408 122.820 -0.041 0.000 1.898 268 A HA -0.230 4.091 4.320 0.003 0.000 0.216 268 A C 2.197 179.840 177.584 0.099 0.000 1.181 268 A CA 1.369 53.496 52.037 0.151 0.000 0.620 268 A CB -0.356 18.764 19.000 0.199 0.000 0.819 268 A HN 0.448 nan 8.150 nan 0.000 0.442 269 Q N -0.593 119.246 119.800 0.065 0.000 2.079 269 Q HA -0.055 4.286 4.340 0.003 0.000 0.200 269 Q C 2.008 178.023 176.000 0.025 0.000 0.974 269 Q CA 1.530 57.368 55.803 0.058 0.000 0.840 269 Q CB -0.258 28.518 28.738 0.063 0.000 0.898 269 Q HN 0.739 nan 8.270 nan 0.000 0.430 270 I N 0.221 120.775 120.570 -0.028 0.000 2.406 270 I HA -0.176 3.995 4.170 0.003 0.000 0.249 270 I C 2.443 178.526 176.117 -0.056 0.000 1.122 270 I CA 1.521 62.791 61.300 -0.051 0.000 1.431 270 I CB -0.179 37.730 38.000 -0.151 0.000 1.087 270 I HN 0.312 nan 8.210 nan 0.000 0.424 271 T N -2.886 111.647 114.554 -0.035 0.000 3.015 271 T HA 0.245 4.596 4.350 0.003 0.000 0.250 271 T C 1.693 176.432 174.700 0.065 0.000 1.057 271 T CA 0.578 62.687 62.100 0.015 0.000 1.066 271 T CB 0.550 69.467 68.868 0.082 0.000 0.959 271 T HN 0.447 nan 8.240 nan 0.000 0.488 272 G N 1.937 110.791 108.800 0.091 0.000 2.168 272 G HA2 -0.283 3.678 3.960 0.003 0.000 0.263 272 G HA3 -0.283 3.678 3.960 0.003 0.000 0.263 272 G C 0.019 174.977 174.900 0.096 0.000 0.977 272 G CA 0.392 45.545 45.100 0.089 0.000 0.659 272 G HN 0.688 nan 8.290 nan 0.000 0.533 273 K N -0.243 120.240 120.400 0.140 0.000 2.401 273 K HA 0.257 4.578 4.320 0.003 0.000 0.278 273 K C 1.330 177.929 176.600 -0.002 0.000 1.018 273 K CA -0.041 56.276 56.287 0.049 0.000 0.981 273 K CB 0.817 33.312 32.500 -0.008 0.000 0.933 273 K HN 0.160 nan 8.250 nan 0.000 0.477 274 Q N 3.456 123.226 119.800 -0.050 0.000 2.124 274 Q HA -0.179 4.163 4.340 0.003 0.000 0.202 274 Q C 1.654 177.590 176.000 -0.106 0.000 0.977 274 Q CA 1.700 57.475 55.803 -0.046 0.000 0.850 274 Q CB -0.226 28.488 28.738 -0.040 0.000 0.901 274 Q HN 0.778 nan 8.270 nan 0.000 0.429 275 I N -2.336 118.085 120.570 -0.248 0.000 2.264 275 I HA -0.273 3.898 4.170 0.003 0.000 0.248 275 I C 1.290 177.236 176.117 -0.285 0.000 1.111 275 I CA 1.532 62.636 61.300 -0.327 0.000 1.382 275 I CB -0.738 36.962 38.000 -0.499 0.000 1.060 275 I HN 0.052 nan 8.210 nan 0.000 0.418 276 Y N 1.733 122.030 120.300 -0.005 0.000 2.286 276 Y HA 0.032 4.583 4.550 0.003 0.000 0.293 276 Y C 2.592 178.492 175.900 -0.001 0.000 1.124 276 Y CA 0.770 58.870 58.100 0.000 0.000 1.178 276 Y CB -0.695 37.771 38.460 0.011 0.000 1.010 276 Y HN 0.089 nan 8.280 nan 0.000 0.536 277 K N 0.016 120.494 120.400 0.131 0.000 2.097 277 K HA -0.152 4.170 4.320 0.003 0.000 0.205 277 K C 1.393 178.016 176.600 0.037 0.000 1.050 277 K CA 1.561 57.907 56.287 0.097 0.000 0.938 277 K CB -0.159 32.403 32.500 0.103 0.000 0.718 277 K HN 0.236 nan 8.250 nan 0.000 0.442 278 D N 0.757 121.168 120.400 0.019 0.000 2.144 278 D HA -0.098 4.543 4.640 0.003 0.000 0.200 278 D C 1.843 178.161 176.300 0.029 0.000 0.978 278 D CA 1.097 55.109 54.000 0.020 0.000 0.833 278 D CB -0.132 40.664 40.800 -0.006 0.000 0.961 278 D HN 0.182 nan 8.370 nan 0.000 0.470 279 A N 1.170 123.996 122.820 0.010 0.000 1.877 279 A HA -0.154 4.167 4.320 0.003 0.000 0.216 279 A C 2.163 179.738 177.584 -0.015 0.000 1.186 279 A CA 0.894 52.942 52.037 0.017 0.000 0.620 279 A CB -0.467 18.559 19.000 0.044 0.000 0.822 279 A HN 0.105 nan 8.150 nan 0.000 0.443 280 I N 0.207 120.697 120.570 -0.133 0.000 2.179 280 I HA -0.206 3.965 4.170 0.003 0.000 0.242 280 I C 2.342 178.099 176.117 -0.600 0.000 1.088 280 I CA 1.551 62.562 61.300 -0.483 0.000 1.357 280 I CB -1.709 35.965 38.000 -0.545 0.000 1.051 280 I HN 0.474 nan 8.210 nan 0.000 0.409 281 E N 0.197 120.239 120.200 -0.264 0.000 2.085 281 E HA -0.269 4.083 4.350 0.003 0.000 0.194 281 E C 2.170 178.788 176.600 0.030 0.000 0.994 281 E CA 1.351 57.696 56.400 -0.093 0.000 0.801 281 E CB -0.342 29.373 29.700 0.024 0.000 0.743 281 E HN 0.396 nan 8.360 nan 0.000 0.453 282 F N 2.555 122.479 119.950 -0.043 0.000 2.069 282 F HA -0.262 4.267 4.527 0.002 0.000 0.298 282 F C 2.160 178.028 175.800 0.114 0.000 1.113 282 F CA 1.801 59.825 58.000 0.038 0.000 1.214 282 F CB -0.315 38.689 39.000 0.007 0.000 0.978 282 F HN -0.043 nan 8.300 nan 0.000 0.474 283 N N 0.062 118.877 118.700 0.190 0.000 2.069 283 N HA -0.233 4.508 4.740 0.003 0.000 0.191 283 N C 2.062 177.782 175.510 0.351 0.000 1.031 283 N CA 1.790 54.971 53.050 0.218 0.000 0.852 283 N CB -0.392 38.192 38.487 0.162 0.000 1.018 283 N HN 0.245 nan 8.380 nan 0.000 0.423 284 F N 1.832 121.816 119.950 0.057 0.000 2.102 284 F HA -0.033 4.496 4.527 0.003 0.000 0.298 284 F C 2.349 178.189 175.800 0.067 0.000 1.105 284 F CA 0.753 58.772 58.000 0.031 0.000 1.239 284 F CB -1.285 37.670 39.000 -0.075 0.000 0.991 284 F HN 0.117 nan 8.300 nan 0.000 0.474 285 N N -0.819 118.003 118.700 0.203 0.000 2.309 285 N HA -0.214 4.528 4.740 0.003 0.000 0.182 285 N C 1.872 177.386 175.510 0.006 0.000 1.018 285 N CA 0.791 53.885 53.050 0.072 0.000 0.876 285 N CB -0.779 37.714 38.487 0.010 0.000 0.972 285 N HN 0.331 nan 8.380 nan 0.000 0.434 286 Y N -0.434 119.767 120.300 -0.166 0.000 2.200 286 Y HA -0.164 4.387 4.550 0.002 0.000 0.290 286 Y C 1.756 177.610 175.900 -0.077 0.000 1.137 286 Y CA 1.403 59.367 58.100 -0.228 0.000 1.163 286 Y CB -0.331 37.906 38.460 -0.373 0.000 0.988 286 Y HN -0.015 nan 8.280 nan 0.000 0.518 287 W N 1.031 122.381 121.300 0.084 0.000 2.402 287 W HA -0.063 4.598 4.660 0.002 0.000 0.286 287 W C 2.252 178.733 176.519 -0.064 0.000 1.221 287 W CA 1.533 58.892 57.345 0.023 0.000 1.257 287 W CB -0.155 29.340 29.460 0.058 0.000 1.120 287 W HN -0.053 nan 8.180 nan 0.000 0.551 288 K N -1.004 119.476 120.400 0.133 0.000 2.097 288 K HA -0.116 4.205 4.320 0.003 0.000 0.206 288 K C 1.775 178.348 176.600 -0.044 0.000 1.049 288 K CA 2.008 58.321 56.287 0.042 0.000 0.933 288 K CB -0.330 32.191 32.500 0.035 0.000 0.717 288 K HN 0.244 nan 8.250 nan 0.000 0.442 289 T N -3.522 110.959 114.554 -0.121 0.000 2.966 289 T HA 0.118 4.469 4.350 0.003 0.000 0.254 289 T C 1.554 176.095 174.700 -0.266 0.000 0.961 289 T CA -0.478 61.526 62.100 -0.161 0.000 0.915 289 T CB 0.367 69.161 68.868 -0.124 0.000 1.186 289 T HN -0.122 nan 8.240 nan 0.000 0.505 290 Q N 1.178 120.701 119.800 -0.462 0.000 2.259 290 Q HA 0.293 4.635 4.340 0.003 0.000 0.201 290 Q C 0.778 176.428 176.000 -0.583 0.000 0.938 290 Q CA 0.429 55.840 55.803 -0.654 0.000 0.872 290 Q CB 0.059 28.000 28.738 -1.329 0.000 0.971 290 Q HN 0.402 nan 8.270 nan 0.000 0.494 291 V N 3.052 122.607 119.914 -0.598 0.000 2.572 291 V HA 0.010 4.131 4.120 0.003 0.000 0.291 291 V C 0.460 176.374 176.094 -0.300 0.000 1.039 291 V CA 0.146 62.142 62.300 -0.508 0.000 1.055 291 V CB 0.821 32.132 31.823 -0.854 0.000 0.969 291 V HN 0.195 nan 8.190 nan 0.000 0.482 292 T N 4.692 119.135 114.554 -0.185 0.000 2.933 292 T HA 0.083 4.435 4.350 0.003 0.000 0.306 292 T C 0.331 174.992 174.700 -0.066 0.000 1.045 292 T CA 0.375 62.422 62.100 -0.088 0.000 1.143 292 T CB 0.038 68.909 68.868 0.005 0.000 1.003 292 T HN 0.848 nan 8.240 nan 0.000 0.540 293 T N 3.173 117.685 114.554 -0.070 0.000 2.792 293 T HA 0.481 4.832 4.350 0.003 0.000 0.280 293 T C 0.699 175.367 174.700 -0.054 0.000 0.990 293 T CA -0.962 61.108 62.100 -0.050 0.000 0.960 293 T CB 1.233 70.072 68.868 -0.049 0.000 0.939 293 T HN 0.785 nan 8.240 nan 0.000 0.439 294 T N 1.466 115.993 114.554 -0.045 0.000 2.813 294 T HA 0.232 4.584 4.350 0.003 0.000 0.297 294 T C -1.692 173.007 174.700 -0.002 0.000 1.036 294 T CA -1.459 60.611 62.100 -0.049 0.000 1.044 294 T CB 0.385 69.240 68.868 -0.020 0.000 0.993 294 T HN 0.130 nan 8.240 nan 0.000 0.535 295 P HA 0.038 nan 4.420 nan 0.000 0.218 295 P C 1.634 178.979 177.300 0.075 0.000 1.148 295 P CA 1.131 64.249 63.100 0.029 0.000 0.822 295 P CB -0.367 31.348 31.700 0.024 0.000 0.784 296 G N -1.751 107.132 108.800 0.139 0.000 2.679 296 G HA2 0.167 4.128 3.960 0.003 0.000 0.212 296 G HA3 0.167 4.128 3.960 0.003 0.000 0.212 296 G C 1.134 176.196 174.900 0.269 0.000 1.137 296 G CA 0.587 45.837 45.100 0.250 0.000 0.787 296 G HN 0.426 nan 8.290 nan 0.000 0.534 297 G N -1.263 107.613 108.800 0.127 0.000 2.179 297 G HA2 -0.180 3.781 3.960 0.003 0.000 0.220 297 G HA3 -0.180 3.781 3.960 0.003 0.000 0.220 297 G C 0.233 175.105 174.900 -0.048 0.000 0.990 297 G CA 0.122 45.264 45.100 0.070 0.000 0.646 297 G HN 0.776 nan 8.290 nan 0.000 0.517 298 L N 1.582 122.671 121.223 -0.224 0.000 2.331 298 L HA 0.658 5.000 4.340 0.003 0.000 0.278 298 L C 0.286 177.078 176.870 -0.131 0.000 1.106 298 L CA -0.835 53.754 54.840 -0.420 0.000 0.824 298 L CB 0.539 42.089 42.059 -0.849 0.000 1.142 298 L HN -0.015 nan 8.230 nan 0.000 0.443 299 K N 5.093 125.460 120.400 -0.055 0.000 2.316 299 K HA 0.051 4.373 4.320 0.003 0.000 0.289 299 K C -1.213 175.401 176.600 0.023 0.000 1.070 299 K CA 0.188 56.482 56.287 0.012 0.000 0.928 299 K CB 0.316 32.925 32.500 0.182 0.000 1.039 299 K HN 0.719 nan 8.250 nan 0.000 0.480 300 W N 5.765 126.942 121.300 -0.205 0.000 2.298 300 W HA 0.135 4.797 4.660 0.002 0.000 0.327 300 W C 0.791 177.158 176.519 -0.254 0.000 0.988 300 W CA -0.569 56.669 57.345 -0.178 0.000 1.448 300 W CB 0.427 29.805 29.460 -0.137 0.000 1.243 300 W HN 0.563 nan 8.180 nan 0.000 0.388 301 L N 3.772 124.727 121.223 -0.447 0.000 2.068 301 L HA 0.228 4.569 4.340 0.003 0.000 0.204 301 L C 0.813 177.324 176.870 -0.599 0.000 1.076 301 L CA 1.736 56.211 54.840 -0.609 0.000 0.753 301 L CB -0.372 41.182 42.059 -0.841 0.000 0.910 301 L HN 0.284 nan 8.230 nan 0.000 0.439 302 S N -2.291 112.888 115.700 -0.868 0.000 2.688 302 S HA 0.235 4.707 4.470 0.003 0.000 0.275 302 S C 0.380 174.257 174.600 -1.205 0.000 1.175 302 S CA -0.152 57.605 58.200 -0.738 0.000 0.818 302 S CB 0.733 63.843 63.200 -0.149 0.000 1.157 302 S HN 0.453 nan 8.310 nan 0.000 0.482 303 N N 0.515 118.906 118.700 -0.514 0.000 2.376 303 N HA -0.051 4.691 4.740 0.003 0.000 0.177 303 N C 0.313 175.806 175.510 -0.028 0.000 1.024 303 N CA 0.366 53.312 53.050 -0.173 0.000 0.893 303 N CB -0.107 38.546 38.487 0.276 0.000 0.980 303 N HN 0.595 nan 8.380 nan 0.000 0.439 304 W N 1.909 123.192 121.300 -0.029 0.000 2.335 304 W HA 0.401 5.062 4.660 0.002 0.000 0.307 304 W C 0.266 176.773 176.519 -0.021 0.000 1.117 304 W CA 0.452 57.824 57.345 0.045 0.000 1.228 304 W CB 0.829 30.377 29.460 0.147 0.000 1.240 304 W HN 0.356 nan 8.180 nan 0.000 0.468 305 G N 3.595 112.234 108.800 -0.268 0.000 2.314 305 G HA2 -0.317 3.644 3.960 0.003 0.000 0.292 305 G HA3 -0.317 3.644 3.960 0.003 0.000 0.292 305 G C 0.530 175.102 174.900 -0.546 0.000 1.059 305 G CA 0.278 45.063 45.100 -0.525 0.000 0.982 305 G HN 0.696 nan 8.290 nan 0.000 0.505 306 V N -0.014 119.677 119.914 -0.371 0.000 2.343 306 V HA -0.128 3.994 4.120 0.003 0.000 0.247 306 V C 2.679 178.615 176.094 -0.263 0.000 1.051 306 V CA 2.668 64.775 62.300 -0.323 0.000 1.036 306 V CB -0.195 31.355 31.823 -0.454 0.000 0.654 306 V HN 0.594 nan 8.190 nan 0.000 0.451 307 L N 0.158 121.203 121.223 -0.298 0.000 2.156 307 L HA -0.079 4.263 4.340 0.003 0.000 0.208 307 L C 2.815 179.543 176.870 -0.236 0.000 1.095 307 L CA 1.593 56.298 54.840 -0.225 0.000 0.770 307 L CB -0.844 41.094 42.059 -0.202 0.000 0.914 307 L HN 0.338 nan 8.230 nan 0.000 0.439 308 R N 0.451 120.686 120.500 -0.442 0.000 2.091 308 R HA -0.226 4.115 4.340 0.003 0.000 0.238 308 R C 2.184 178.326 176.300 -0.263 0.000 1.136 308 R CA 1.960 57.795 56.100 -0.441 0.000 0.959 308 R CB -0.596 29.184 30.300 -0.867 0.000 0.856 308 R HN 0.259 nan 8.270 nan 0.000 0.437 309 Y N 0.510 120.714 120.300 -0.161 0.000 2.200 309 Y HA 0.007 4.559 4.550 0.003 0.000 0.290 309 Y C 2.631 178.481 175.900 -0.083 0.000 1.137 309 Y CA 1.101 59.132 58.100 -0.116 0.000 1.163 309 Y CB -0.905 37.458 38.460 -0.161 0.000 0.988 309 Y HN 0.223 nan 8.280 nan 0.000 0.518 310 A N 0.055 122.937 122.820 0.103 0.000 1.902 310 A HA -0.117 4.204 4.320 0.003 0.000 0.217 310 A C 2.468 180.020 177.584 -0.053 0.000 1.181 310 A CA 1.930 54.000 52.037 0.056 0.000 0.623 310 A CB -1.193 17.825 19.000 0.030 0.000 0.818 310 A HN 0.387 nan 8.150 nan 0.000 0.443 311 A N -0.235 122.561 122.820 -0.040 0.000 1.898 311 A HA 0.215 4.537 4.320 0.003 0.000 0.216 311 A C 2.500 180.069 177.584 -0.025 0.000 1.181 311 A CA 1.940 53.960 52.037 -0.029 0.000 0.620 311 A CB -0.975 18.022 19.000 -0.005 0.000 0.819 311 A HN 1.012 nan 8.150 nan 0.000 0.442 312 A N -0.189 122.629 122.820 -0.004 0.000 1.877 312 A HA -0.155 4.167 4.320 0.003 0.000 0.216 312 A C 1.987 179.534 177.584 -0.061 0.000 1.186 312 A CA 2.141 54.203 52.037 0.042 0.000 0.620 312 A CB -0.496 18.579 19.000 0.125 0.000 0.822 312 A HN 0.543 nan 8.150 nan 0.000 0.443 313 E N 0.300 120.343 120.200 -0.261 0.000 2.072 313 E HA -0.101 4.251 4.350 0.003 0.000 0.191 313 E C 2.132 178.530 176.600 -0.337 0.000 0.985 313 E CA 1.627 57.732 56.400 -0.493 0.000 0.801 313 E CB -0.311 28.602 29.700 -1.311 0.000 0.750 313 E HN 0.480 nan 8.360 nan 0.000 0.452 314 S N 0.074 115.621 115.700 -0.255 0.000 2.382 314 S HA -0.161 4.311 4.470 0.003 0.000 0.228 314 S C 1.860 176.397 174.600 -0.106 0.000 1.027 314 S CA 1.336 59.432 58.200 -0.174 0.000 0.991 314 S CB -0.338 62.797 63.200 -0.108 0.000 0.823 314 S HN 0.415 nan 8.310 nan 0.000 0.469 315 M N 1.360 120.928 119.600 -0.054 0.000 2.086 315 M HA -0.112 4.370 4.480 0.003 0.000 0.261 315 M C 1.880 178.191 176.300 0.018 0.000 1.067 315 M CA 1.541 56.841 55.300 0.000 0.000 1.116 315 M CB -0.327 32.296 32.600 0.038 0.000 1.348 315 M HN 0.169 nan 8.290 nan 0.000 0.407 316 V N 1.062 121.004 119.914 0.046 0.000 2.343 316 V HA -0.324 3.798 4.120 0.003 0.000 0.247 316 V C 2.419 178.622 176.094 0.182 0.000 1.051 316 V CA 2.103 64.508 62.300 0.175 0.000 1.036 316 V CB -0.740 31.249 31.823 0.277 0.000 0.654 316 V HN 0.571 nan 8.190 nan 0.000 0.451 317 M N -0.802 118.759 119.600 -0.066 0.000 2.159 317 M HA -0.152 4.329 4.480 0.003 0.000 0.263 317 M C 2.138 178.415 176.300 -0.038 0.000 1.063 317 M CA 1.845 56.976 55.300 -0.281 0.000 1.110 317 M CB -0.429 31.842 32.600 -0.548 0.000 1.374 317 M HN 0.277 nan 8.290 nan 0.000 0.411 318 L N -0.802 120.417 121.223 -0.006 0.000 2.156 318 L HA -0.127 4.214 4.340 0.003 0.000 0.208 318 L C 2.360 179.446 176.870 0.361 0.000 1.095 318 L CA 0.579 55.453 54.840 0.057 0.000 0.770 318 L CB -0.553 41.533 42.059 0.046 0.000 0.914 318 L HN 0.136 nan 8.230 nan 0.000 0.439 319 V N -0.877 119.235 119.914 0.331 0.000 2.358 319 V HA -0.318 3.804 4.120 0.003 0.000 0.246 319 V C 2.231 178.497 176.094 0.287 0.000 1.047 319 V CA 1.688 64.131 62.300 0.238 0.000 1.035 319 V CB -0.654 31.154 31.823 -0.025 0.000 0.658 319 V HN 0.394 nan 8.190 nan 0.000 0.452 320 Y N 0.441 120.873 120.300 0.219 0.000 2.224 320 Y HA -0.282 4.269 4.550 0.003 0.000 0.289 320 Y C 2.494 178.499 175.900 0.175 0.000 1.146 320 Y CA 1.740 59.987 58.100 0.246 0.000 1.182 320 Y CB -0.612 38.079 38.460 0.386 0.000 0.983 320 Y HN 0.241 nan 8.280 nan 0.000 0.524 321 C N 0.974 120.345 119.300 0.118 0.000 2.430 321 C HA -0.114 4.348 4.460 0.003 0.000 0.288 321 C C 2.528 177.597 174.990 0.130 0.000 1.448 321 C CA 0.879 59.870 59.018 -0.045 0.000 1.784 321 C CB -1.173 26.346 27.740 -0.368 0.000 1.776 321 C HN 0.530 nan 8.230 nan 0.000 0.547 322 K N 0.307 120.867 120.400 0.268 0.000 2.057 322 K HA -0.183 4.138 4.320 0.003 0.000 0.207 322 K C 2.079 178.733 176.600 0.090 0.000 1.049 322 K CA 1.446 57.889 56.287 0.260 0.000 0.931 322 K CB -0.124 32.471 32.500 0.157 0.000 0.714 322 K HN 0.631 nan 8.250 nan 0.000 0.440 323 Q N -0.409 119.384 119.800 -0.011 0.000 2.373 323 Q HA 0.061 4.403 4.340 0.003 0.000 0.210 323 Q C -0.079 175.848 176.000 -0.121 0.000 0.913 323 Q CA 0.417 56.187 55.803 -0.055 0.000 0.911 323 Q CB 0.518 29.223 28.738 -0.054 0.000 1.040 323 Q HN 0.299 nan 8.270 nan 0.000 0.521 324 N N 1.644 120.180 118.700 -0.273 0.000 2.841 324 N HA 0.244 4.986 4.740 0.003 0.000 0.257 324 N C -2.833 172.576 175.510 -0.168 0.000 1.396 324 N CA -1.371 51.509 53.050 -0.283 0.000 0.823 324 N CB 1.414 39.549 38.487 -0.587 0.000 1.162 324 N HN -0.073 nan 8.380 nan 0.000 0.503 325 P HA -0.033 nan 4.420 nan 0.000 0.262 325 P C -0.975 176.332 177.300 0.012 0.000 1.199 325 P CA 0.504 63.591 63.100 -0.021 0.000 0.763 325 P CB 0.544 32.261 31.700 0.028 0.000 0.790 326 D N 3.305 123.715 120.400 0.017 0.000 2.505 326 D HA 0.059 4.701 4.640 0.003 0.000 0.250 326 D C 0.774 177.080 176.300 0.010 0.000 1.164 326 D CA -0.404 53.631 54.000 0.057 0.000 0.870 326 D CB 1.120 42.005 40.800 0.142 0.000 1.160 326 D HN 0.114 nan 8.370 nan 0.000 0.549 327 Q N 1.337 121.148 119.800 0.020 0.000 2.181 327 Q HA -0.126 4.216 4.340 0.003 0.000 0.205 327 Q C 1.875 177.881 176.000 0.010 0.000 0.980 327 Q CA 1.166 56.980 55.803 0.018 0.000 0.862 327 Q CB -0.324 28.434 28.738 0.033 0.000 0.905 327 Q HN 0.623 nan 8.270 nan 0.000 0.429 328 S N -0.051 115.656 115.700 0.013 0.000 2.402 328 S HA -0.052 4.420 4.470 0.003 0.000 0.229 328 S C 2.040 176.625 174.600 -0.025 0.000 1.021 328 S CA 0.628 58.830 58.200 0.004 0.000 0.974 328 S CB -0.390 62.820 63.200 0.018 0.000 0.800 328 S HN 0.305 nan 8.310 nan 0.000 0.484 329 L N 0.433 121.628 121.223 -0.046 0.000 2.131 329 L HA 0.121 4.462 4.340 0.003 0.000 0.206 329 L C 2.605 179.412 176.870 -0.105 0.000 1.087 329 L CA 0.784 55.551 54.840 -0.122 0.000 0.767 329 L CB -0.544 41.416 42.059 -0.165 0.000 0.917 329 L HN 0.289 nan 8.230 nan 0.000 0.441 330 L N -0.363 120.817 121.223 -0.070 0.000 2.083 330 L HA -0.210 4.132 4.340 0.003 0.000 0.209 330 L C 2.210 179.115 176.870 0.060 0.000 1.083 330 L CA 1.043 55.899 54.840 0.027 0.000 0.752 330 L CB -0.552 41.535 42.059 0.047 0.000 0.899 330 L HN 0.295 nan 8.230 nan 0.000 0.433 331 D N -0.000 120.396 120.400 -0.007 0.000 2.117 331 D HA -0.172 4.470 4.640 0.003 0.000 0.198 331 D C 2.207 178.467 176.300 -0.066 0.000 0.982 331 D CA 1.014 54.982 54.000 -0.053 0.000 0.828 331 D CB -0.053 40.731 40.800 -0.027 0.000 0.967 331 D HN 0.264 nan 8.370 nan 0.000 0.464 332 L N 0.700 121.895 121.223 -0.048 0.000 2.017 332 L HA -0.155 4.186 4.340 0.003 0.000 0.208 332 L C 2.312 179.151 176.870 -0.052 0.000 1.073 332 L CA 1.511 56.327 54.840 -0.040 0.000 0.745 332 L CB -0.218 41.818 42.059 -0.038 0.000 0.894 332 L HN -0.050 nan 8.230 nan 0.000 0.432 333 A N -0.150 122.632 122.820 -0.064 0.000 1.908 333 A HA -0.299 4.023 4.320 0.003 0.000 0.218 333 A C 2.377 179.930 177.584 -0.053 0.000 1.181 333 A CA 2.154 54.160 52.037 -0.051 0.000 0.627 333 A CB -0.603 18.380 19.000 -0.028 0.000 0.818 333 A HN 0.484 nan 8.150 nan 0.000 0.445 334 K N -0.171 120.143 120.400 -0.144 0.000 2.097 334 K HA -0.149 4.173 4.320 0.003 0.000 0.206 334 K C 1.983 178.473 176.600 -0.183 0.000 1.049 334 K CA 1.601 57.666 56.287 -0.369 0.000 0.933 334 K CB -0.146 31.830 32.500 -0.874 0.000 0.717 334 K HN 0.469 nan 8.250 nan 0.000 0.442 335 K N -0.042 120.294 120.400 -0.105 0.000 2.097 335 K HA -0.127 4.195 4.320 0.003 0.000 0.205 335 K C 2.248 178.869 176.600 0.035 0.000 1.050 335 K CA 1.113 57.387 56.287 -0.021 0.000 0.938 335 K CB 0.052 32.551 32.500 -0.000 0.000 0.718 335 K HN 0.157 nan 8.250 nan 0.000 0.442 336 Q N 0.438 120.243 119.800 0.009 0.000 2.079 336 Q HA -0.093 4.248 4.340 0.003 0.000 0.200 336 Q C 2.339 178.376 176.000 0.062 0.000 0.974 336 Q CA 1.091 56.910 55.803 0.026 0.000 0.840 336 Q CB -0.520 28.214 28.738 -0.006 0.000 0.898 336 Q HN 0.127 nan 8.270 nan 0.000 0.430 337 V N 2.020 121.946 119.914 0.019 0.000 2.295 337 V HA -0.229 3.893 4.120 0.003 0.000 0.246 337 V C 1.695 177.807 176.094 0.029 0.000 1.049 337 V CA 2.041 64.359 62.300 0.029 0.000 1.024 337 V CB -0.591 31.237 31.823 0.008 0.000 0.648 337 V HN 0.235 nan 8.190 nan 0.000 0.447 338 D N -1.157 119.223 120.400 -0.034 0.000 2.178 338 D HA -0.190 4.451 4.640 0.003 0.000 0.201 338 D C 1.882 178.164 176.300 -0.031 0.000 0.980 338 D CA 1.296 55.173 54.000 -0.205 0.000 0.842 338 D CB -0.283 40.382 40.800 -0.224 0.000 0.948 338 D HN 0.585 nan 8.370 nan 0.000 0.472 339 Y N 1.254 121.544 120.300 -0.016 0.000 2.145 339 Y HA -0.134 4.417 4.550 0.002 0.000 0.286 339 Y C 2.169 178.151 175.900 0.138 0.000 1.145 339 Y CA 1.195 59.336 58.100 0.068 0.000 1.148 339 Y CB -0.323 38.181 38.460 0.073 0.000 0.981 339 Y HN -0.101 nan 8.280 nan 0.000 0.507 340 I N -0.195 120.593 120.570 0.364 0.000 2.286 340 I HA -0.330 3.842 4.170 0.003 0.000 0.248 340 I C 2.026 178.252 176.117 0.180 0.000 1.115 340 I CA 1.311 62.805 61.300 0.324 0.000 1.392 340 I CB -0.364 37.741 38.000 0.174 0.000 1.065 340 I HN 0.242 nan 8.210 nan 0.000 0.418 341 L N -0.139 121.125 121.223 0.068 0.000 2.465 341 L HA 0.040 4.382 4.340 0.003 0.000 0.224 341 L C 1.635 178.593 176.870 0.146 0.000 1.145 341 L CA 0.983 55.866 54.840 0.072 0.000 0.834 341 L CB -0.280 41.780 42.059 0.002 0.000 0.944 341 L HN 0.529 nan 8.230 nan 0.000 0.451 342 G N -1.537 107.287 108.800 0.040 0.000 2.935 342 G HA2 -0.166 3.795 3.960 0.003 0.000 0.213 342 G HA3 -0.166 3.795 3.960 0.003 0.000 0.213 342 G C -0.228 174.642 174.900 -0.050 0.000 0.984 342 G CA -0.574 44.520 45.100 -0.010 0.000 0.790 342 G HN 0.165 nan 8.290 nan 0.000 0.538 343 D N 2.133 122.515 120.400 -0.029 0.000 2.608 343 D HA 0.438 5.080 4.640 0.003 0.000 0.224 343 D C 0.380 176.562 176.300 -0.197 0.000 1.123 343 D CA 0.194 54.177 54.000 -0.028 0.000 1.030 343 D CB -0.138 40.702 40.800 0.067 0.000 1.093 343 D HN 0.742 nan 8.370 nan 0.000 0.497 344 N N -1.880 116.652 118.700 -0.281 0.000 2.610 344 N HA 0.415 5.157 4.740 0.003 0.000 0.264 344 N C -2.599 172.820 175.510 -0.151 0.000 1.348 344 N CA -1.475 51.321 53.050 -0.423 0.000 0.819 344 N CB 1.041 38.925 38.487 -1.005 0.000 1.521 344 N HN -0.325 nan 8.380 nan 0.000 0.497 345 P HA -0.018 nan 4.420 nan 0.000 0.222 345 P C 0.559 177.869 177.300 0.017 0.000 1.147 345 P CA 1.358 64.471 63.100 0.022 0.000 0.790 345 P CB 0.064 31.813 31.700 0.082 0.000 0.780 346 A N -0.796 122.031 122.820 0.011 0.000 2.218 346 A HA 0.033 4.355 4.320 0.003 0.000 0.209 346 A C 0.560 178.102 177.584 -0.069 0.000 1.168 346 A CA 0.177 52.223 52.037 0.015 0.000 0.804 346 A CB -1.323 17.730 19.000 0.089 0.000 0.834 346 A HN 0.176 nan 8.150 nan 0.000 0.482 347 N N -0.694 117.946 118.700 -0.101 0.000 2.714 347 N HA -0.179 4.563 4.740 0.003 0.000 0.252 347 N C -0.223 175.196 175.510 -0.152 0.000 1.014 347 N CA 1.109 54.093 53.050 -0.109 0.000 0.735 347 N CB -1.320 37.125 38.487 -0.070 0.000 0.924 347 N HN 0.853 nan 8.380 nan 0.000 0.540 348 M N -3.237 116.208 119.600 -0.258 0.000 2.531 348 M HA 0.517 4.999 4.480 0.003 0.000 0.286 348 M C -0.482 175.563 176.300 -0.425 0.000 1.232 348 M CA -0.925 54.180 55.300 -0.325 0.000 0.877 348 M CB 2.189 34.540 32.600 -0.415 0.000 1.726 348 M HN -0.077 nan 8.290 nan 0.000 0.463 349 S N 0.652 116.224 115.700 -0.213 0.000 2.513 349 S HA 0.387 4.858 4.470 0.003 0.000 0.276 349 S C -0.392 174.071 174.600 -0.229 0.000 1.254 349 S CA -0.319 57.835 58.200 -0.076 0.000 1.053 349 S CB 0.289 63.632 63.200 0.239 0.000 0.958 349 S HN 0.706 nan 8.310 nan 0.000 0.491 350 Y N 3.637 123.946 120.300 0.015 0.000 2.461 350 Y HA 0.416 4.967 4.550 0.002 0.000 0.277 350 Y C 0.283 176.182 175.900 -0.002 0.000 1.182 350 Y CA -0.128 57.951 58.100 -0.035 0.000 1.276 350 Y CB 0.046 38.494 38.460 -0.021 0.000 1.087 350 Y HN 0.528 nan 8.280 nan 0.000 0.519 351 I N 1.162 121.798 120.570 0.109 0.000 2.330 351 I HA 0.190 4.362 4.170 0.003 0.000 0.289 351 I C -0.213 175.911 176.117 0.012 0.000 1.001 351 I CA -0.615 60.705 61.300 0.034 0.000 1.193 351 I CB 1.067 39.036 38.000 -0.052 0.000 1.345 351 I HN -0.110 nan 8.210 nan 0.000 0.461 352 I N 5.908 126.442 120.570 -0.060 0.000 2.710 352 I HA 0.027 4.198 4.170 0.003 0.000 0.286 352 I C 1.470 177.229 176.117 -0.597 0.000 1.181 352 I CA 0.938 62.068 61.300 -0.283 0.000 1.430 352 I CB 0.380 38.289 38.000 -0.150 0.000 1.367 352 I HN 0.969 nan 8.210 nan 0.000 0.577 353 G N 4.502 112.333 108.800 -1.614 0.000 2.179 353 G HA2 -0.324 3.638 3.960 0.003 0.000 0.260 353 G HA3 -0.324 3.638 3.960 0.003 0.000 0.260 353 G C -0.271 174.149 174.900 -0.799 0.000 0.977 353 G CA 0.009 44.198 45.100 -1.518 0.000 0.641 353 G HN 0.649 nan 8.290 nan 0.000 0.533 354 Y N 0.539 120.538 120.300 -0.502 0.000 2.485 354 Y HA 0.543 5.094 4.550 0.002 0.000 0.345 354 Y C 1.080 177.087 175.900 0.178 0.000 0.998 354 Y CA 0.737 58.789 58.100 -0.079 0.000 1.059 354 Y CB 1.574 40.008 38.460 -0.043 0.000 1.234 354 Y HN 1.448 nan 8.280 nan 0.000 0.461 355 G N 2.719 111.276 108.800 -0.406 0.000 2.550 355 G HA2 -0.145 3.817 3.960 0.003 0.000 0.277 355 G HA3 -0.145 3.817 3.960 0.003 0.000 0.277 355 G C -0.608 174.381 174.900 0.149 0.000 1.190 355 G CA 0.139 45.159 45.100 -0.133 0.000 0.971 355 G HN 1.580 nan 8.290 nan 0.000 0.559 356 S N -0.910 114.851 115.700 0.102 0.000 2.599 356 S HA 0.587 5.058 4.470 0.003 0.000 0.294 356 S C 0.099 174.640 174.600 -0.098 0.000 1.094 356 S CA 0.569 58.751 58.200 -0.031 0.000 0.931 356 S CB 2.008 65.157 63.200 -0.086 0.000 1.093 356 S HN 2.296 nan 8.310 nan 0.000 0.488 357 N N 0.477 118.996 118.700 -0.301 0.000 2.699 357 N HA -0.141 4.600 4.740 0.003 0.000 0.256 357 N C -0.430 174.956 175.510 -0.206 0.000 0.993 357 N CA 1.065 53.928 53.050 -0.312 0.000 0.759 357 N CB -1.303 37.070 38.487 -0.189 0.000 0.906 357 N HN 0.717 nan 8.380 nan 0.000 0.541 358 W N -0.266 120.996 121.300 -0.064 0.000 2.086 358 W HA 0.476 5.137 4.660 0.002 0.000 0.355 358 W C 0.907 177.421 176.519 -0.008 0.000 1.313 358 W CA -1.506 55.798 57.345 -0.069 0.000 1.358 358 W CB -0.339 29.114 29.460 -0.012 0.000 1.166 358 W HN 0.255 nan 8.180 nan 0.000 0.630 359 C N 4.596 124.114 119.300 0.363 0.000 2.596 359 C HA 0.116 4.577 4.460 0.003 0.000 0.414 359 C C 1.573 176.807 174.990 0.407 0.000 1.396 359 C CA -0.098 59.153 59.018 0.388 0.000 1.698 359 C CB -1.808 26.186 27.740 0.424 0.000 2.572 359 C HN 0.766 nan 8.230 nan 0.000 0.604 360 I N 2.511 123.249 120.570 0.280 0.000 4.018 360 I HA 0.311 4.482 4.170 0.003 0.000 0.337 360 I C 0.599 176.677 176.117 -0.065 0.000 1.327 360 I CA 0.324 61.688 61.300 0.106 0.000 1.100 360 I CB -0.379 37.592 38.000 -0.048 0.000 1.025 360 I HN 0.648 nan 8.210 nan 0.000 0.396 361 H N 3.899 123.112 119.070 0.238 0.000 2.500 361 H HA 0.401 4.959 4.556 0.003 0.000 0.243 361 H C -2.402 173.102 175.328 0.294 0.000 1.318 361 H CA -1.523 54.662 56.048 0.229 0.000 1.077 361 H CB 0.211 30.075 29.762 0.171 0.000 1.748 361 H HN 0.262 nan 8.280 nan 0.000 0.556 362 P HA -0.065 nan 4.420 nan 0.000 0.268 362 P C 0.139 177.719 177.300 0.467 0.000 1.205 362 P CA 0.004 63.334 63.100 0.382 0.000 0.771 362 P CB 1.035 32.899 31.700 0.274 0.000 0.858 363 H N 3.135 122.439 119.070 0.391 0.000 3.045 363 H HA 0.155 4.712 4.556 0.002 0.000 0.254 363 H C -0.593 174.955 175.328 0.366 0.000 1.747 363 H CA 0.365 56.669 56.048 0.428 0.000 1.444 363 H CB -1.169 28.820 29.762 0.379 0.000 1.778 363 H HN 0.334 nan 8.280 nan 0.000 0.544 364 H N 3.963 123.079 119.070 0.076 0.000 3.096 364 H HA 0.194 4.752 4.556 0.003 0.000 0.335 364 H C 0.538 175.715 175.328 -0.252 0.000 0.990 364 H CA -0.502 55.491 56.048 -0.092 0.000 1.393 364 H CB 0.827 30.626 29.762 0.062 0.000 1.742 364 H HN 0.628 nan 8.280 nan 0.000 0.501 365 R N 2.430 122.451 120.500 -0.798 0.000 2.080 365 R HA -0.132 4.210 4.340 0.003 0.000 0.236 365 R C 2.127 178.201 176.300 -0.376 0.000 1.137 365 R CA 1.930 57.426 56.100 -1.007 0.000 0.943 365 R CB -0.063 29.525 30.300 -1.187 0.000 0.846 365 R HN 0.580 nan 8.270 nan 0.000 0.431 366 A N 1.176 123.931 122.820 -0.109 0.000 1.877 366 A HA -0.137 4.185 4.320 0.003 0.000 0.216 366 A C 2.389 180.049 177.584 0.127 0.000 1.186 366 A CA 1.805 53.954 52.037 0.187 0.000 0.620 366 A CB -0.815 18.471 19.000 0.476 0.000 0.822 366 A HN 0.428 nan 8.150 nan 0.000 0.443 367 A N 0.071 123.019 122.820 0.213 0.000 1.933 367 A HA -0.220 4.102 4.320 0.003 0.000 0.218 367 A C 2.073 179.541 177.584 -0.192 0.000 1.175 367 A CA 1.726 53.566 52.037 -0.328 0.000 0.628 367 A CB -0.791 18.061 19.000 -0.246 0.000 0.814 367 A HN 0.687 nan 8.150 nan 0.000 0.444 368 N N -0.327 118.382 118.700 0.015 0.000 2.069 368 N HA -0.157 4.584 4.740 0.003 0.000 0.191 368 N C 1.429 176.859 175.510 -0.133 0.000 1.031 368 N CA 2.189 55.301 53.050 0.104 0.000 0.852 368 N CB -0.314 38.427 38.487 0.424 0.000 1.018 368 N HN 0.681 nan 8.380 nan 0.000 0.423 369 G N -0.907 107.800 108.800 -0.157 0.000 2.184 369 G HA2 -0.276 3.686 3.960 0.003 0.000 0.264 369 G HA3 -0.276 3.686 3.960 0.003 0.000 0.264 369 G C -0.212 174.442 174.900 -0.410 0.000 0.975 369 G CA 0.909 45.818 45.100 -0.319 0.000 0.642 369 G HN 0.464 nan 8.290 nan 0.000 0.536 370 Y N 0.114 120.470 120.300 0.092 0.000 2.631 370 Y HA 0.727 5.278 4.550 0.003 0.000 0.328 370 Y C 1.137 177.125 175.900 0.146 0.000 1.118 370 Y CA -0.118 58.040 58.100 0.096 0.000 1.206 370 Y CB 1.542 40.051 38.460 0.082 0.000 1.337 370 Y HN 0.342 nan 8.280 nan 0.000 0.515 371 T N -3.573 111.137 114.554 0.260 0.000 2.619 371 T HA 0.313 4.665 4.350 0.003 0.000 0.244 371 T C -0.845 173.842 174.700 -0.022 0.000 0.893 371 T CA -0.451 61.708 62.100 0.098 0.000 1.093 371 T CB 0.183 69.093 68.868 0.070 0.000 1.567 371 T HN 0.317 nan 8.240 nan 0.000 0.549 372 Y N 1.322 121.690 120.300 0.113 0.000 2.933 372 Y HA 0.745 5.298 4.550 0.004 0.000 0.380 372 Y C 0.784 176.707 175.900 0.038 0.000 1.056 372 Y CA -0.852 57.276 58.100 0.046 0.000 1.704 372 Y CB -0.827 37.660 38.460 0.044 0.000 1.558 372 Y HN 0.883 nan 8.280 nan 0.000 0.501 377 N N 1.298 119.905 118.700 -0.155 0.000 2.609 377 N HA -0.057 4.684 4.740 0.003 0.000 0.190 377 N C 1.301 176.717 175.510 -0.157 0.000 1.157 377 N CA 0.617 53.524 53.050 -0.239 0.000 0.918 377 N CB 0.168 38.049 38.487 -1.010 0.000 0.978 377 N HN 0.108 nan 8.380 nan 0.000 0.448 378 A N 0.321 123.068 122.820 -0.121 0.000 2.195 378 A HA 0.085 4.407 4.320 0.003 0.000 0.210 378 A C 0.991 178.600 177.584 0.042 0.000 1.165 378 A CA -0.056 51.950 52.037 -0.052 0.000 0.806 378 A CB -0.009 18.943 19.000 -0.080 0.000 0.847 378 A HN 0.207 nan 8.150 nan 0.000 0.482 379 K N 0.595 120.967 120.400 -0.046 0.000 2.138 379 K HA 0.331 4.653 4.320 0.003 0.000 0.251 379 K C -2.659 174.012 176.600 0.118 0.000 1.015 379 K CA -1.845 54.420 56.287 -0.036 0.000 0.917 379 K CB -0.067 32.201 32.500 -0.386 0.000 1.021 379 K HN -0.006 nan 8.250 nan 0.000 0.485 380 P HA -0.044 nan 4.420 nan 0.000 0.269 380 P C -1.072 176.247 177.300 0.032 0.000 1.209 380 P CA 0.010 62.970 63.100 -0.235 0.000 0.776 380 P CB 0.564 32.121 31.700 -0.239 0.000 0.876 381 A N 3.227 126.046 122.820 -0.003 0.000 2.580 381 A HA -0.096 4.226 4.320 0.003 0.000 0.244 381 A C 1.623 179.145 177.584 -0.104 0.000 1.045 381 A CA 0.338 52.383 52.037 0.013 0.000 0.761 381 A CB -0.357 18.643 19.000 -0.000 0.000 0.962 381 A HN 0.658 nan 8.150 nan 0.000 0.512 382 K N 1.333 121.553 120.400 -0.300 0.000 2.097 382 K HA -0.088 4.233 4.320 0.003 0.000 0.205 382 K C 0.072 176.259 176.600 -0.688 0.000 1.050 382 K CA 1.034 56.989 56.287 -0.553 0.000 0.938 382 K CB -0.096 31.818 32.500 -0.976 0.000 0.718 382 K HN 0.896 nan 8.250 nan 0.000 0.442 383 H N -0.001 118.784 119.070 -0.476 0.000 2.529 383 H HA 0.161 4.719 4.556 0.003 0.000 0.348 383 H C -0.943 174.123 175.328 -0.437 0.000 1.152 383 H CA -1.014 54.630 56.048 -0.673 0.000 1.202 383 H CB 1.509 30.248 29.762 -1.705 0.000 1.562 383 H HN -0.017 nan 8.280 nan 0.000 0.515 384 L N 3.086 124.270 121.223 -0.064 0.000 2.315 384 L HA 0.092 4.433 4.340 0.003 0.000 0.283 384 L C -0.214 176.688 176.870 0.053 0.000 1.089 384 L CA -0.417 54.449 54.840 0.042 0.000 0.833 384 L CB 0.077 42.223 42.059 0.145 0.000 1.170 384 L HN 0.406 nan 8.230 nan 0.000 0.442 385 L N 5.679 126.879 121.223 -0.039 0.000 2.480 385 L HA 0.286 4.628 4.340 0.003 0.000 0.243 385 L C 0.187 177.106 176.870 0.083 0.000 1.315 385 L CA 0.243 55.059 54.840 -0.040 0.000 1.231 385 L CB -0.699 41.305 42.059 -0.093 0.000 1.444 385 L HN 0.708 nan 8.230 nan 0.000 0.409 386 T N 2.323 117.017 114.554 0.232 0.000 2.866 386 T HA 0.326 4.677 4.350 0.003 0.000 0.293 386 T C 1.300 176.155 174.700 0.258 0.000 1.005 386 T CA 0.886 63.113 62.100 0.211 0.000 1.162 386 T CB 0.305 69.363 68.868 0.317 0.000 0.968 386 T HN 0.888 nan 8.240 nan 0.000 0.530 387 G N 2.054 110.913 108.800 0.099 0.000 2.199 387 G HA2 -0.118 3.843 3.960 0.003 0.000 0.254 387 G HA3 -0.118 3.843 3.960 0.003 0.000 0.254 387 G C 0.293 175.153 174.900 -0.067 0.000 0.982 387 G CA -0.067 45.084 45.100 0.086 0.000 0.632 387 G HN 1.236 nan 8.290 nan 0.000 0.529 388 A N 0.117 122.868 122.820 -0.115 0.000 2.450 388 A HA 0.663 4.985 4.320 0.003 0.000 0.255 388 A C 0.237 177.676 177.584 -0.242 0.000 1.096 388 A CA 0.190 51.944 52.037 -0.472 0.000 0.778 388 A CB 0.726 19.591 19.000 -0.225 0.000 1.031 388 A HN 1.474 nan 8.150 nan 0.000 0.494 389 L N 5.095 126.158 121.223 -0.267 0.000 2.265 389 L HA 0.501 4.842 4.340 0.003 0.000 0.288 389 L C 0.300 177.238 176.870 0.114 0.000 1.058 389 L CA -0.102 54.719 54.840 -0.031 0.000 0.809 389 L CB 0.954 43.004 42.059 -0.014 0.000 1.179 389 L HN 0.681 nan 8.230 nan 0.000 0.429 390 V N 3.097 123.121 119.914 0.183 0.000 3.214 390 V HA 0.591 4.712 4.120 0.003 0.000 0.306 390 V C 1.427 177.674 176.094 0.255 0.000 1.078 390 V CA 0.231 62.706 62.300 0.292 0.000 1.077 390 V CB 0.365 32.421 31.823 0.388 0.000 1.121 390 V HN 0.830 nan 8.190 nan 0.000 0.468 391 G N 0.417 109.394 108.800 0.295 0.000 2.529 391 G HA2 0.319 4.280 3.960 0.003 0.000 0.219 391 G HA3 0.319 4.280 3.960 0.003 0.000 0.219 391 G C 0.972 175.835 174.900 -0.062 0.000 1.177 391 G CA 1.236 46.374 45.100 0.064 0.000 0.773 391 G HN 2.194 nan 8.290 nan 0.000 0.573 392 G N -1.304 107.570 108.800 0.123 0.000 2.353 392 G HA2 0.234 4.195 3.960 0.003 0.000 0.615 392 G HA3 0.234 4.195 3.960 0.003 0.000 0.615 392 G C -3.168 171.888 174.900 0.260 0.000 1.280 392 G CA -0.220 44.854 45.100 -0.043 0.000 1.000 392 G HN 0.439 nan 8.290 nan 0.000 0.516 393 P HA 0.417 nan 4.420 nan 0.000 0.284 393 P C -0.618 176.882 177.300 0.333 0.000 1.292 393 P CA -0.050 63.332 63.100 0.470 0.000 0.800 393 P CB 0.896 32.880 31.700 0.474 0.000 1.188 394 D N -1.373 119.235 120.400 0.345 0.000 2.478 394 D HA -0.000 4.641 4.640 0.003 0.000 0.269 394 D C 1.172 177.473 176.300 0.001 0.000 1.232 394 D CA -0.348 53.790 54.000 0.229 0.000 1.059 394 D CB -0.313 40.587 40.800 0.166 0.000 1.104 394 D HN 0.456 nan 8.370 nan 0.000 0.566 395 Q N -1.130 118.354 119.800 -0.526 0.000 2.541 395 Q HA -0.054 4.287 4.340 0.003 0.000 0.215 395 Q C -0.000 175.803 176.000 -0.327 0.000 0.977 395 Q CA 0.934 56.227 55.803 -0.849 0.000 0.934 395 Q CB -0.797 27.148 28.738 -1.322 0.000 0.988 395 Q HN 0.467 nan 8.270 nan 0.000 0.521 396 N N 0.679 119.299 118.700 -0.132 0.000 2.214 396 N HA 0.032 4.774 4.740 0.003 0.000 0.214 396 N C -0.795 174.757 175.510 0.070 0.000 1.132 396 N CA 0.037 53.067 53.050 -0.032 0.000 0.856 396 N CB 0.676 39.154 38.487 -0.015 0.000 1.020 396 N HN 0.132 nan 8.380 nan 0.000 0.509 397 D N 0.221 120.701 120.400 0.133 0.000 3.079 397 D HA -0.136 4.505 4.640 0.003 0.000 0.214 397 D C -0.504 175.974 176.300 0.298 0.000 1.145 397 D CA 1.099 55.259 54.000 0.267 0.000 0.958 397 D CB -0.514 40.441 40.800 0.257 0.000 1.117 397 D HN 0.253 nan 8.370 nan 0.000 0.416 398 K N 0.172 120.731 120.400 0.265 0.000 2.174 398 K HA 0.515 4.836 4.320 0.003 0.000 0.275 398 K C -0.114 176.747 176.600 0.435 0.000 1.015 398 K CA -0.395 56.056 56.287 0.274 0.000 0.933 398 K CB 0.923 33.522 32.500 0.165 0.000 1.025 398 K HN 0.035 nan 8.250 nan 0.000 0.463 399 F N 2.472 122.543 119.950 0.203 0.000 2.529 399 F HA 0.364 4.893 4.527 0.003 0.000 0.320 399 F C -0.930 174.810 175.800 -0.101 0.000 1.118 399 F CA -1.025 57.100 58.000 0.208 0.000 0.915 399 F CB 1.039 40.247 39.000 0.348 0.000 1.161 399 F HN 0.276 nan 8.300 nan 0.000 0.445 400 L N 5.627 126.127 121.223 -1.205 0.000 2.283 400 L HA 0.277 4.619 4.340 0.003 0.000 0.281 400 L C -0.735 175.586 176.870 -0.915 0.000 1.033 400 L CA -0.620 53.640 54.840 -0.968 0.000 0.848 400 L CB 0.839 42.209 42.059 -1.149 0.000 1.226 400 L HN 0.501 nan 8.230 nan 0.000 0.429 401 D N 3.857 124.025 120.400 -0.387 0.000 2.517 401 D HA 0.201 4.843 4.640 0.003 0.000 0.220 401 D C -0.751 175.510 176.300 -0.065 0.000 1.158 401 D CA -0.008 53.974 54.000 -0.030 0.000 0.992 401 D CB 0.300 41.319 40.800 0.366 0.000 1.058 401 D HN 0.541 nan 8.370 nan 0.000 0.516 402 D N 0.095 120.347 120.400 -0.247 0.000 2.615 402 D HA 0.337 4.978 4.640 0.003 0.000 0.267 402 D C 0.901 176.947 176.300 -0.424 0.000 1.236 402 D CA -0.614 53.074 54.000 -0.519 0.000 0.839 402 D CB 0.710 41.278 40.800 -0.388 0.000 1.380 402 D HN 0.062 nan 8.370 nan 0.000 0.433 403 A N 0.849 123.358 122.820 -0.517 0.000 1.881 403 A HA -0.311 4.011 4.320 0.003 0.000 0.219 403 A C 1.648 179.144 177.584 -0.147 0.000 1.215 403 A CA 2.250 54.171 52.037 -0.195 0.000 0.648 403 A CB -1.033 17.866 19.000 -0.168 0.000 0.832 403 A HN 0.757 nan 8.150 nan 0.000 0.455 404 N N -0.904 117.623 118.700 -0.288 0.000 2.412 404 N HA -0.035 4.706 4.740 0.003 0.000 0.184 404 N C -0.208 174.816 175.510 -0.810 0.000 1.101 404 N CA -0.053 52.665 53.050 -0.554 0.000 0.881 404 N CB -0.005 38.260 38.487 -0.370 0.000 0.969 404 N HN 0.385 nan 8.380 nan 0.000 0.459 405 Q N 1.116 120.658 119.800 -0.431 0.000 2.837 405 Q HA -0.009 4.332 4.340 0.003 0.000 0.235 405 Q C 0.043 175.979 176.000 -0.107 0.000 1.348 405 Q CA -0.143 55.516 55.803 -0.241 0.000 0.990 405 Q CB -0.107 28.530 28.738 -0.167 0.000 1.570 405 Q HN 0.432 nan 8.270 nan 0.000 0.575 406 Y N 0.409 120.710 120.300 0.002 0.000 2.274 406 Y HA -0.263 4.288 4.550 0.002 0.000 0.290 406 Y C 2.349 178.084 175.900 -0.274 0.000 1.145 406 Y CA 1.198 59.255 58.100 -0.071 0.000 1.203 406 Y CB -0.325 38.121 38.460 -0.024 0.000 0.984 406 Y HN 0.498 nan 8.280 nan 0.000 0.533 407 Q N -0.563 119.021 119.800 -0.359 0.000 2.152 407 Q HA -0.243 4.099 4.340 0.003 0.000 0.206 407 Q C 1.414 177.057 176.000 -0.596 0.000 0.985 407 Q CA 2.077 57.295 55.803 -0.976 0.000 0.863 407 Q CB -0.283 28.066 28.738 -0.648 0.000 0.904 407 Q HN 0.593 nan 8.270 nan 0.000 0.422 408 Y N -0.617 119.549 120.300 -0.223 0.000 2.301 408 Y HA -0.009 4.543 4.550 0.002 0.000 0.295 408 Y C 2.495 178.491 175.900 0.161 0.000 1.119 408 Y CA 1.388 59.436 58.100 -0.086 0.000 1.162 408 Y CB -0.011 38.184 38.460 -0.442 0.000 1.046 408 Y HN 0.268 nan 8.280 nan 0.000 0.538 409 T N -2.433 112.302 114.554 0.302 0.000 3.122 409 T HA 0.126 4.478 4.350 0.003 0.000 0.250 409 T C 0.339 175.273 174.700 0.390 0.000 1.067 409 T CA -0.212 62.130 62.100 0.403 0.000 0.966 409 T CB -0.134 68.968 68.868 0.390 0.000 1.002 409 T HN 0.083 nan 8.240 nan 0.000 0.542 410 E N 1.635 122.020 120.200 0.308 0.000 2.398 410 E HA 0.366 4.718 4.350 0.003 0.000 0.263 410 E C -0.171 176.587 176.600 0.263 0.000 1.046 410 E CA -0.133 56.459 56.400 0.320 0.000 0.908 410 E CB 1.567 31.433 29.700 0.277 0.000 0.963 410 E HN 0.438 nan 8.360 nan 0.000 0.431 411 V N -1.650 118.343 119.914 0.133 0.000 3.007 411 V HA 0.964 5.085 4.120 0.003 0.000 0.311 411 V C -0.761 175.232 176.094 -0.168 0.000 1.120 411 V CA -0.715 61.582 62.300 -0.004 0.000 0.980 411 V CB 1.703 33.617 31.823 0.153 0.000 1.033 411 V HN 0.790 nan 8.190 nan 0.000 0.429 412 A N 2.175 124.827 122.820 -0.279 0.000 2.586 412 A HA 0.692 5.014 4.320 0.003 0.000 0.291 412 A C 0.133 177.843 177.584 0.210 0.000 1.062 412 A CA -0.431 51.569 52.037 -0.062 0.000 0.666 412 A CB 1.001 19.795 19.000 -0.345 0.000 1.281 412 A HN 1.032 nan 8.150 nan 0.000 0.421 413 L N 0.586 122.039 121.223 0.383 0.000 2.012 413 L HA -0.193 4.148 4.340 0.003 0.000 0.210 413 L C 2.433 179.641 176.870 0.563 0.000 1.073 413 L CA 2.254 57.423 54.840 0.548 0.000 0.748 413 L CB -0.439 41.954 42.059 0.557 0.000 0.891 413 L HN 1.010 nan 8.230 nan 0.000 0.431 414 D N -1.088 119.628 120.400 0.527 0.000 2.264 414 D HA -0.245 4.397 4.640 0.003 0.000 0.208 414 D C 1.934 178.623 176.300 0.648 0.000 0.966 414 D CA 1.192 55.588 54.000 0.661 0.000 0.864 414 D CB -0.209 40.983 40.800 0.653 0.000 0.933 414 D HN 0.303 nan 8.370 nan 0.000 0.499 415 Y N 1.449 121.916 120.300 0.279 0.000 2.133 415 Y HA -0.062 4.489 4.550 0.003 0.000 0.287 415 Y C 2.237 178.205 175.900 0.113 0.000 1.134 415 Y CA 0.935 59.119 58.100 0.139 0.000 1.133 415 Y CB -1.107 37.382 38.460 0.047 0.000 0.987 415 Y HN -0.006 nan 8.280 nan 0.000 0.502 416 N N -0.303 118.550 118.700 0.255 0.000 2.331 416 N HA -0.066 4.676 4.740 0.003 0.000 0.180 416 N C 1.896 177.652 175.510 0.409 0.000 1.019 416 N CA 0.926 54.074 53.050 0.163 0.000 0.881 416 N CB -0.327 38.055 38.487 -0.175 0.000 0.972 416 N HN 0.309 nan 8.380 nan 0.000 0.435 417 A N 0.278 123.414 122.820 0.527 0.000 1.865 417 A HA -0.082 4.240 4.320 0.003 0.000 0.217 417 A C 2.323 180.082 177.584 0.291 0.000 1.191 417 A CA 1.946 54.240 52.037 0.429 0.000 0.623 417 A CB -1.326 17.855 19.000 0.303 0.000 0.826 417 A HN 0.363 nan 8.150 nan 0.000 0.444 418 G N -0.756 108.210 108.800 0.276 0.000 2.443 418 G HA2 -0.037 3.924 3.960 0.003 0.000 0.219 418 G HA3 -0.037 3.924 3.960 0.003 0.000 0.219 418 G C 1.453 176.444 174.900 0.152 0.000 1.131 418 G CA 1.079 46.303 45.100 0.208 0.000 0.775 418 G HN 0.476 nan 8.290 nan 0.000 0.547 419 L N 0.889 122.203 121.223 0.151 0.000 2.027 419 L HA 0.023 4.364 4.340 0.003 0.000 0.206 419 L C 2.884 179.818 176.870 0.107 0.000 1.074 419 L CA 1.390 56.287 54.840 0.095 0.000 0.745 419 L CB -0.555 41.546 42.059 0.069 0.000 0.898 419 L HN 0.063 nan 8.230 nan 0.000 0.433 420 V N 0.308 120.336 119.914 0.191 0.000 2.287 420 V HA -0.262 3.860 4.120 0.003 0.000 0.248 420 V C 2.626 178.823 176.094 0.170 0.000 1.053 420 V CA 1.915 64.343 62.300 0.213 0.000 1.027 420 V CB -1.756 30.276 31.823 0.349 0.000 0.646 420 V HN 0.644 nan 8.190 nan 0.000 0.447 421 G N -0.798 108.119 108.800 0.195 0.000 2.421 421 G HA2 -0.240 3.722 3.960 0.003 0.000 0.216 421 G HA3 -0.240 3.722 3.960 0.003 0.000 0.216 421 G C 1.798 176.725 174.900 0.046 0.000 1.171 421 G CA 1.143 46.356 45.100 0.189 0.000 0.775 421 G HN 0.372 nan 8.290 nan 0.000 0.543 422 V N 0.604 120.522 119.914 0.007 0.000 2.427 422 V HA -0.030 4.092 4.120 0.003 0.000 0.248 422 V C 2.867 178.866 176.094 -0.158 0.000 1.051 422 V CA 1.566 63.821 62.300 -0.076 0.000 1.048 422 V CB -0.214 31.587 31.823 -0.037 0.000 0.666 422 V HN 0.409 nan 8.190 nan 0.000 0.456 423 L N -0.084 121.071 121.223 -0.113 0.000 2.093 423 L HA -0.086 4.256 4.340 0.003 0.000 0.208 423 L C 2.749 179.459 176.870 -0.266 0.000 1.085 423 L CA 1.520 56.274 54.840 -0.144 0.000 0.755 423 L CB -0.795 41.223 42.059 -0.068 0.000 0.904 423 L HN 0.422 nan 8.230 nan 0.000 0.435 424 A N 0.213 122.847 122.820 -0.310 0.000 1.933 424 A HA -0.120 4.202 4.320 0.003 0.000 0.218 424 A C 2.377 179.530 177.584 -0.717 0.000 1.175 424 A CA 1.709 53.472 52.037 -0.457 0.000 0.628 424 A CB -1.133 17.708 19.000 -0.265 0.000 0.814 424 A HN 0.441 nan 8.150 nan 0.000 0.444 425 G N -0.697 107.493 108.800 -1.018 0.000 2.408 425 G HA2 0.078 4.040 3.960 0.003 0.000 0.217 425 G HA3 0.078 4.040 3.960 0.003 0.000 0.217 425 G C 1.701 176.214 174.900 -0.645 0.000 1.150 425 G CA 1.239 45.514 45.100 -1.375 0.000 0.776 425 G HN 0.753 nan 8.290 nan 0.000 0.542 426 A N 0.920 123.459 122.820 -0.467 0.000 1.902 426 A HA 0.035 4.356 4.320 0.003 0.000 0.217 426 A C 2.363 179.678 177.584 -0.447 0.000 1.181 426 A CA 1.203 52.993 52.037 -0.412 0.000 0.623 426 A CB -0.361 18.312 19.000 -0.544 0.000 0.818 426 A HN 0.371 nan 8.150 nan 0.000 0.443 427 I N -0.522 119.827 120.570 -0.368 0.000 2.286 427 I HA -0.274 3.898 4.170 0.003 0.000 0.248 427 I C 2.552 178.513 176.117 -0.261 0.000 1.115 427 I CA 1.885 63.057 61.300 -0.213 0.000 1.392 427 I CB -0.208 37.686 38.000 -0.175 0.000 1.065 427 I HN 0.423 nan 8.210 nan 0.000 0.418 428 K N 0.963 121.110 120.400 -0.421 0.000 2.031 428 K HA -0.145 4.176 4.320 0.003 0.000 0.205 428 K C 1.999 178.232 176.600 -0.611 0.000 1.049 428 K CA 1.656 57.637 56.287 -0.510 0.000 0.939 428 K CB -0.052 32.051 32.500 -0.662 0.000 0.717 428 K HN 0.110 nan 8.250 nan 0.000 0.438 429 F N -0.744 118.862 119.950 -0.574 0.000 2.387 429 F HA 0.094 4.622 4.527 0.003 0.000 0.294 429 F C 1.321 176.722 175.800 -0.665 0.000 1.093 429 F CA 0.534 58.091 58.000 -0.739 0.000 1.420 429 F CB 0.206 38.494 39.000 -1.187 0.000 1.086 429 F HN -0.021 nan 8.300 nan 0.000 0.531 430 F N -0.903 119.072 119.950 0.042 0.000 2.740 430 F HA 0.408 4.936 4.527 0.003 0.000 0.304 430 F C 1.759 177.616 175.800 0.095 0.000 1.098 430 F CA -0.577 57.453 58.000 0.050 0.000 1.258 430 F CB -1.272 37.726 39.000 -0.003 0.000 1.061 430 F HN -0.195 nan 8.300 nan 0.000 0.598 431 G N 0.000 108.891 108.800 0.151 0.000 5.446 431 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 431 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 431 G CA 0.000 45.207 45.100 0.178 0.000 0.502 431 G HN 0.000 nan 8.290 nan 0.000 0.925