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 3kjo_1_A DATA FIRST_RESID 6 DATA SEQUENCE ATNYIYTPLN QLKGGTIVNV YGVVKFFKPP YLSKGTDYCS VVTIVDQTNV DATA SEQUENCE KLTCLLFSGN YEALPIIYKN GDIVRFHRLK IQVYKKETQG ITSSGFASLT DATA SEQUENCE FEGTLGAPII PRTSSKYFNF TTEDHKMVEA LRVWASTHMS PSXTLLKLCD DATA SEQUENCE VQPMQYFDLT CQLLGKAEVD GASFLLKVWD GTRTPFPSWR VLIQXXVLEG DATA SEQUENCE DLSHIHRLQN LTIDILVYDN HVHVARSLKV GSFLRIYSLH TKLQSMNSEN DATA SEQUENCE QTMLSLEFHL HGGTSYGRGI RVLPESNSDV DQLKKDLESA NLTA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.546 177.584 -0.064 0.000 1.274 6 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 6 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 7 T N 0.271 114.792 114.554 -0.054 0.000 2.733 7 T HA 0.592 4.942 4.350 0.000 0.000 0.294 7 T C -0.440 174.198 174.700 -0.104 0.000 0.956 7 T CA -0.533 61.503 62.100 -0.107 0.000 0.987 7 T CB 0.563 69.414 68.868 -0.028 0.000 0.920 7 T HN 0.749 nan 8.240 nan 0.000 0.470 8 N N 3.835 122.411 118.700 -0.208 0.000 2.617 8 N HA 0.168 4.908 4.740 0.000 0.000 0.263 8 N C -1.653 173.721 175.510 -0.226 0.000 1.074 8 N CA -0.451 52.521 53.050 -0.130 0.000 0.841 8 N CB 0.920 39.356 38.487 -0.084 0.000 1.221 8 N HN 0.600 nan 8.380 nan 0.000 0.529 9 Y N 2.990 123.246 120.300 -0.072 0.000 2.336 9 Y HA 0.335 4.885 4.550 -0.000 0.000 0.335 9 Y C 0.674 176.396 175.900 -0.297 0.000 1.046 9 Y CA -0.226 57.734 58.100 -0.233 0.000 1.198 9 Y CB 0.832 39.154 38.460 -0.231 0.000 1.182 9 Y HN 0.313 nan 8.280 nan 0.000 0.502 10 I N 4.982 125.419 120.570 -0.222 0.000 2.377 10 I HA 0.190 4.360 4.170 0.000 0.000 0.293 10 I C -0.815 175.103 176.117 -0.331 0.000 0.987 10 I CA -1.456 59.742 61.300 -0.170 0.000 1.185 10 I CB 0.851 38.806 38.000 -0.074 0.000 1.341 10 I HN 0.482 nan 8.210 nan 0.000 0.455 11 Y N 3.520 123.906 120.300 0.142 0.000 2.331 11 Y HA 0.356 4.906 4.550 -0.000 0.000 0.338 11 Y C 0.746 176.704 175.900 0.097 0.000 0.992 11 Y CA -0.600 57.590 58.100 0.151 0.000 1.121 11 Y CB 1.556 40.145 38.460 0.216 0.000 1.184 11 Y HN 0.404 nan 8.280 nan 0.000 0.469 12 T N 6.190 120.859 114.554 0.193 0.000 2.767 12 T HA 0.314 4.664 4.350 0.000 0.000 0.288 12 T C -2.486 172.279 174.700 0.108 0.000 0.963 12 T CA -1.589 60.583 62.100 0.120 0.000 1.019 12 T CB 0.868 69.786 68.868 0.085 0.000 0.923 12 T HN 0.268 nan 8.240 nan 0.000 0.468 13 P HA 0.125 nan 4.420 nan 0.000 0.266 13 P C 0.843 178.155 177.300 0.020 0.000 1.195 13 P CA -0.195 62.919 63.100 0.024 0.000 0.768 13 P CB 0.471 32.173 31.700 0.002 0.000 0.838 14 L N 1.745 122.965 121.223 -0.005 0.000 2.450 14 L HA -0.129 4.211 4.340 0.000 0.000 0.224 14 L C 1.598 178.471 176.870 0.006 0.000 1.149 14 L CA 1.073 55.915 54.840 0.004 0.000 0.816 14 L CB -0.772 41.273 42.059 -0.023 0.000 0.932 14 L HN 0.530 nan 8.230 nan 0.000 0.449 15 N N -0.694 118.004 118.700 -0.003 0.000 2.230 15 N HA -0.068 4.672 4.740 0.000 0.000 0.202 15 N C 0.962 176.479 175.510 0.013 0.000 1.119 15 N CA 0.076 53.129 53.050 0.004 0.000 0.851 15 N CB 0.388 38.873 38.487 -0.005 0.000 0.990 15 N HN 0.420 nan 8.380 nan 0.000 0.497 16 Q N 0.425 120.236 119.800 0.019 0.000 2.135 16 Q HA 0.372 4.712 4.340 0.000 0.000 0.222 16 Q C -0.339 175.679 176.000 0.030 0.000 0.808 16 Q CA -0.252 55.565 55.803 0.023 0.000 1.049 16 Q CB 1.096 29.848 28.738 0.023 0.000 1.168 16 Q HN 0.280 nan 8.270 nan 0.000 0.483 17 L N 1.649 122.893 121.223 0.035 0.000 2.397 17 L HA 0.265 4.605 4.340 0.000 0.000 0.271 17 L C 0.100 176.992 176.870 0.037 0.000 1.148 17 L CA 0.097 54.963 54.840 0.043 0.000 0.825 17 L CB 0.326 42.416 42.059 0.051 0.000 1.117 17 L HN -0.137 nan 8.230 nan 0.000 0.456 18 K N 1.726 122.149 120.400 0.038 0.000 2.422 18 K HA 0.456 4.776 4.320 0.000 0.000 0.251 18 K C -0.192 176.430 176.600 0.036 0.000 0.933 18 K CA -0.614 55.693 56.287 0.033 0.000 0.798 18 K CB 1.934 34.450 32.500 0.027 0.000 1.238 18 K HN 0.669 nan 8.250 nan 0.000 0.428 19 G N -0.695 108.126 108.800 0.035 0.000 2.544 19 G HA2 0.360 4.320 3.960 0.000 0.000 0.242 19 G HA3 0.360 4.320 3.960 0.000 0.000 0.242 19 G C 0.722 175.642 174.900 0.033 0.000 1.247 19 G CA 0.457 45.579 45.100 0.038 0.000 0.840 19 G HN 0.790 nan 8.290 nan 0.000 0.578 20 G N -0.438 108.382 108.800 0.035 0.000 2.198 20 G HA2 0.095 4.055 3.960 0.000 0.000 0.257 20 G HA3 0.095 4.055 3.960 0.000 0.000 0.257 20 G C 0.344 175.261 174.900 0.028 0.000 1.042 20 G CA 1.146 46.263 45.100 0.029 0.000 0.791 20 G HN 2.067 nan 8.290 nan 0.000 0.502 21 T N -2.404 112.170 114.554 0.034 0.000 2.900 21 T HA 0.732 5.082 4.350 0.000 0.000 0.303 21 T C -0.413 174.314 174.700 0.043 0.000 1.142 21 T CA -0.969 61.151 62.100 0.033 0.000 1.007 21 T CB 2.497 71.384 68.868 0.031 0.000 1.156 21 T HN 0.579 nan 8.240 nan 0.000 0.490 22 I N 2.747 123.342 120.570 0.042 0.000 2.339 22 I HA 0.622 4.792 4.170 0.000 0.000 0.290 22 I C 0.190 176.341 176.117 0.056 0.000 0.994 22 I CA -0.982 60.352 61.300 0.056 0.000 1.191 22 I CB 1.570 39.600 38.000 0.051 0.000 1.343 22 I HN 0.776 nan 8.210 nan 0.000 0.458 23 V N 2.827 122.790 119.914 0.082 0.000 3.105 23 V HA 0.639 4.759 4.120 0.000 0.000 0.311 23 V C -0.934 175.230 176.094 0.116 0.000 1.282 23 V CA -0.948 61.399 62.300 0.078 0.000 1.065 23 V CB 2.178 34.051 31.823 0.083 0.000 1.136 23 V HN 0.740 nan 8.190 nan 0.000 0.469 24 N N -0.329 118.435 118.700 0.107 0.000 2.258 24 N HA 0.800 5.540 4.740 0.000 0.000 0.299 24 N C -1.102 174.598 175.510 0.317 0.000 1.047 24 N CA -0.623 52.541 53.050 0.189 0.000 0.814 24 N CB 2.473 40.921 38.487 -0.066 0.000 1.413 24 N HN 0.967 nan 8.380 nan 0.000 0.478 25 V N -1.314 118.825 119.914 0.376 0.000 3.114 25 V HA 0.613 4.733 4.120 0.000 0.000 0.308 25 V C -1.587 174.544 176.094 0.062 0.000 1.168 25 V CA -0.814 61.657 62.300 0.285 0.000 1.015 25 V CB 1.565 33.498 31.823 0.183 0.000 1.050 25 V HN 0.624 nan 8.190 nan 0.000 0.433 26 Y N 0.427 120.706 120.300 -0.034 0.000 2.485 26 Y HA 0.920 5.471 4.550 0.000 0.000 0.345 26 Y C 0.582 176.354 175.900 -0.213 0.000 0.998 26 Y CA 0.497 58.478 58.100 -0.199 0.000 1.059 26 Y CB 2.675 40.968 38.460 -0.277 0.000 1.234 26 Y HN 1.302 nan 8.280 nan 0.000 0.461 27 G N 0.796 109.560 108.800 -0.060 0.000 2.506 27 G HA2 0.479 4.439 3.960 0.000 0.000 0.292 27 G HA3 0.479 4.439 3.960 0.000 0.000 0.292 27 G C -2.348 172.500 174.900 -0.085 0.000 1.425 27 G CA -0.755 44.278 45.100 -0.113 0.000 0.788 27 G HN 0.458 nan 8.290 nan 0.000 0.490 28 V N 0.118 120.008 119.914 -0.040 0.000 2.532 28 V HA 0.501 4.621 4.120 0.000 0.000 0.295 28 V C 0.373 176.493 176.094 0.044 0.000 1.041 28 V CA -0.759 61.569 62.300 0.047 0.000 0.926 28 V CB 1.679 33.621 31.823 0.199 0.000 0.992 28 V HN 0.601 nan 8.190 nan 0.000 0.457 29 V N 4.729 124.660 119.914 0.030 0.000 2.427 29 V HA 0.141 4.261 4.120 0.000 0.000 0.268 29 V C 1.123 177.302 176.094 0.142 0.000 1.046 29 V CA 0.116 62.445 62.300 0.049 0.000 0.970 29 V CB 0.815 32.611 31.823 -0.044 0.000 1.001 29 V HN 0.995 nan 8.190 nan 0.000 0.476 30 K N 4.608 125.120 120.400 0.186 0.000 2.242 30 K HA 0.175 4.495 4.320 0.000 0.000 0.200 30 K C 0.137 176.926 176.600 0.315 0.000 1.050 30 K CA 0.400 56.825 56.287 0.229 0.000 0.981 30 K CB 0.429 33.055 32.500 0.210 0.000 0.795 30 K HN 0.503 nan 8.250 nan 0.000 0.477 31 F N 0.621 120.665 119.950 0.157 0.000 2.678 31 F HA 0.436 4.963 4.527 -0.000 0.000 0.308 31 F C -2.087 173.852 175.800 0.231 0.000 1.118 31 F CA -1.292 56.791 58.000 0.137 0.000 0.959 31 F CB 1.445 40.452 39.000 0.013 0.000 1.305 31 F HN 0.005 nan 8.300 nan 0.000 0.443 32 F N 1.910 121.028 119.950 -1.387 0.000 2.688 32 F HA 0.613 5.140 4.527 -0.000 0.000 0.308 32 F C -2.241 172.921 175.800 -1.063 0.000 1.117 32 F CA -1.129 56.286 58.000 -0.974 0.000 0.976 32 F CB 1.526 40.256 39.000 -0.451 0.000 1.291 32 F HN 0.405 nan 8.300 nan 0.000 0.439 33 K N 4.300 124.363 120.400 -0.562 0.000 2.265 33 K HA 0.434 4.754 4.320 0.000 0.000 0.267 33 K C -2.735 173.819 176.600 -0.076 0.000 0.994 33 K CA -1.875 54.203 56.287 -0.348 0.000 0.860 33 K CB 1.875 34.394 32.500 0.031 0.000 1.099 33 K HN 0.372 nan 8.250 nan 0.000 0.448 34 P HA 0.054 nan 4.420 nan 0.000 0.270 34 P C -2.594 174.791 177.300 0.142 0.000 1.223 34 P CA -1.281 61.864 63.100 0.075 0.000 0.785 34 P CB -0.329 31.414 31.700 0.072 0.000 0.923 35 P HA -0.015 nan 4.420 nan 0.000 0.261 35 P C -0.951 176.511 177.300 0.269 0.000 1.173 35 P CA 1.033 64.069 63.100 -0.108 0.000 0.760 35 P CB -0.360 30.921 31.700 -0.700 0.000 0.783 36 Y N 1.003 121.445 120.300 0.236 0.000 2.544 36 Y HA 0.567 5.117 4.550 -0.000 0.000 0.342 36 Y C -1.279 174.843 175.900 0.369 0.000 1.062 36 Y CA -2.081 56.222 58.100 0.339 0.000 1.023 36 Y CB 0.659 39.245 38.460 0.210 0.000 1.308 36 Y HN 0.047 nan 8.280 nan 0.000 0.457 37 L N 4.420 125.934 121.223 0.486 0.000 2.456 37 L HA 0.333 4.673 4.340 0.000 0.000 0.277 37 L C 0.499 177.459 176.870 0.150 0.000 1.124 37 L CA 0.423 55.306 54.840 0.071 0.000 0.880 37 L CB -0.360 41.700 42.059 0.003 0.000 1.192 37 L HN 0.894 nan 8.230 nan 0.000 0.463 38 S N 3.785 119.505 115.700 0.034 0.000 2.641 38 S HA 0.246 4.716 4.470 0.000 0.000 0.261 38 S C 0.956 175.581 174.600 0.042 0.000 1.257 38 S CA -0.437 57.838 58.200 0.124 0.000 0.983 38 S CB 0.653 63.907 63.200 0.091 0.000 0.990 38 S HN 0.550 nan 8.310 nan 0.000 0.572 39 K N 0.497 120.928 120.400 0.051 0.000 2.525 39 K HA 0.291 4.611 4.320 0.000 0.000 0.192 39 K C 0.988 177.566 176.600 -0.037 0.000 1.029 39 K CA 0.554 56.843 56.287 0.003 0.000 1.029 39 K CB -0.703 31.806 32.500 0.016 0.000 0.814 39 K HN 0.638 nan 8.250 nan 0.000 0.503 40 G N -1.392 107.374 108.800 -0.056 0.000 2.940 40 G HA2 0.020 3.980 3.960 0.000 0.000 0.164 40 G HA3 0.020 3.980 3.960 0.000 0.000 0.164 40 G C 0.736 175.570 174.900 -0.111 0.000 1.326 40 G CA 0.020 45.063 45.100 -0.095 0.000 1.020 40 G HN 0.087 nan 8.290 nan 0.000 0.586 41 T N -0.359 114.121 114.554 -0.123 0.000 2.852 41 T HA 0.100 4.450 4.350 0.000 0.000 0.256 41 T C 0.447 175.076 174.700 -0.119 0.000 1.038 41 T CA 1.002 63.036 62.100 -0.111 0.000 1.141 41 T CB -0.472 68.340 68.868 -0.093 0.000 0.869 41 T HN 0.403 nan 8.240 nan 0.000 0.439 42 D N -0.224 120.121 120.400 -0.093 0.000 2.388 42 D HA 0.263 4.903 4.640 0.000 0.000 0.254 42 D C -0.673 175.604 176.300 -0.038 0.000 1.111 42 D CA -0.387 53.600 54.000 -0.022 0.000 0.993 42 D CB 0.544 41.392 40.800 0.079 0.000 1.118 42 D HN 0.284 nan 8.370 nan 0.000 0.502 43 Y N -0.282 120.030 120.300 0.019 0.000 2.300 43 Y HA 0.244 4.794 4.550 0.001 0.000 0.328 43 Y C 0.670 176.474 175.900 -0.160 0.000 1.270 43 Y CA -0.251 57.820 58.100 -0.049 0.000 1.352 43 Y CB 1.024 39.472 38.460 -0.020 0.000 1.286 43 Y HN 0.270 nan 8.280 nan 0.000 0.536 44 C N 1.705 120.826 119.300 -0.299 0.000 2.712 44 C HA 0.827 5.287 4.460 0.000 0.000 0.308 44 C C -0.654 173.927 174.990 -0.682 0.000 1.201 44 C CA -0.369 58.287 59.018 -0.602 0.000 1.554 44 C CB 0.936 28.264 27.740 -0.688 0.000 2.117 44 C HN 0.784 nan 8.230 nan 0.000 0.480 45 S N 3.083 118.463 115.700 -0.534 0.000 2.572 45 S HA 0.732 5.202 4.470 0.000 0.000 0.274 45 S C -1.560 172.885 174.600 -0.259 0.000 1.150 45 S CA -0.371 57.654 58.200 -0.290 0.000 0.944 45 S CB 1.441 64.487 63.200 -0.256 0.000 1.071 45 S HN 0.838 nan 8.310 nan 0.000 0.479 46 V N 4.730 124.598 119.914 -0.077 0.000 2.459 46 V HA 0.715 4.835 4.120 0.000 0.000 0.295 46 V C -0.665 175.453 176.094 0.039 0.000 1.029 46 V CA -0.484 61.803 62.300 -0.022 0.000 0.874 46 V CB 1.669 33.563 31.823 0.118 0.000 0.985 46 V HN 0.738 nan 8.190 nan 0.000 0.438 47 V N 3.277 123.236 119.914 0.075 0.000 2.623 47 V HA 0.450 4.570 4.120 0.000 0.000 0.304 47 V C -0.164 176.048 176.094 0.196 0.000 1.054 47 V CA -0.432 61.958 62.300 0.150 0.000 0.882 47 V CB 2.286 34.225 31.823 0.193 0.000 1.002 47 V HN 0.876 nan 8.190 nan 0.000 0.424 48 T N 6.588 121.286 114.554 0.241 0.000 2.758 48 T HA 0.690 5.040 4.350 0.000 0.000 0.285 48 T C -0.144 174.650 174.700 0.157 0.000 0.981 48 T CA -0.127 62.096 62.100 0.205 0.000 0.965 48 T CB 0.657 69.666 68.868 0.237 0.000 0.927 48 T HN 0.652 nan 8.240 nan 0.000 0.448 49 I N 0.861 121.494 120.570 0.106 0.000 2.910 49 I HA 0.957 5.127 4.170 0.000 0.000 0.310 49 I C -0.779 175.358 176.117 0.033 0.000 1.043 49 I CA -1.245 60.082 61.300 0.045 0.000 1.053 49 I CB 1.927 39.903 38.000 -0.041 0.000 1.242 49 I HN 0.380 nan 8.210 nan 0.000 0.452 50 V N 2.368 122.280 119.914 -0.003 0.000 3.114 50 V HA 0.626 4.746 4.120 0.000 0.000 0.308 50 V C -1.746 174.184 176.094 -0.273 0.000 1.168 50 V CA -0.125 62.138 62.300 -0.062 0.000 1.015 50 V CB 2.281 34.148 31.823 0.073 0.000 1.050 50 V HN 1.161 nan 8.190 nan 0.000 0.433 51 D N 2.647 122.768 120.400 -0.466 0.000 2.837 51 D HA 0.298 4.938 4.640 0.000 0.000 0.294 51 D C 0.343 175.928 176.300 -1.192 0.000 1.158 51 D CA -0.301 53.254 54.000 -0.742 0.000 1.073 51 D CB 1.202 41.769 40.800 -0.387 0.000 1.419 51 D HN 0.331 nan 8.370 nan 0.000 0.584 52 Q N -0.602 118.563 119.800 -1.057 0.000 2.297 52 Q HA -0.043 4.297 4.340 0.000 0.000 0.208 52 Q C 1.823 177.568 176.000 -0.425 0.000 0.981 52 Q CA 2.369 57.600 55.803 -0.953 0.000 0.876 52 Q CB -0.625 27.821 28.738 -0.487 0.000 0.921 52 Q HN 0.739 nan 8.270 nan 0.000 0.446 53 T N -2.780 111.591 114.554 -0.304 0.000 3.113 53 T HA -0.055 4.295 4.350 0.000 0.000 0.263 53 T C 0.797 175.452 174.700 -0.076 0.000 1.143 53 T CA 0.643 62.663 62.100 -0.132 0.000 1.090 53 T CB -0.209 68.603 68.868 -0.094 0.000 0.922 53 T HN 0.409 nan 8.240 nan 0.000 0.521 54 N N -0.520 118.108 118.700 -0.121 0.000 2.753 54 N HA -0.151 4.589 4.740 0.000 0.000 0.251 54 N C -0.767 174.765 175.510 0.036 0.000 1.097 54 N CA 0.792 53.867 53.050 0.041 0.000 0.786 54 N CB -1.866 36.708 38.487 0.145 0.000 1.137 54 N HN 0.465 nan 8.380 nan 0.000 0.566 55 V N 0.960 120.863 119.914 -0.020 0.000 2.439 55 V HA 0.368 4.489 4.120 0.000 0.000 0.282 55 V C 0.506 176.606 176.094 0.009 0.000 1.039 55 V CA -0.628 61.676 62.300 0.006 0.000 0.913 55 V CB 1.762 33.584 31.823 -0.002 0.000 0.983 55 V HN 0.026 nan 8.190 nan 0.000 0.460 56 K N 4.252 124.674 120.400 0.036 0.000 2.143 56 K HA 0.663 4.983 4.320 0.000 0.000 0.272 56 K C -0.925 175.703 176.600 0.048 0.000 1.001 56 K CA -0.698 55.618 56.287 0.048 0.000 0.915 56 K CB 2.188 34.725 32.500 0.062 0.000 1.047 56 K HN 0.462 nan 8.250 nan 0.000 0.458 57 L N 0.889 122.147 121.223 0.059 0.000 2.439 57 L HA 0.311 4.651 4.340 0.000 0.000 0.270 57 L C -0.940 175.984 176.870 0.090 0.000 0.972 57 L CA -0.029 54.853 54.840 0.070 0.000 0.836 57 L CB 2.186 44.290 42.059 0.075 0.000 1.255 57 L HN 0.525 nan 8.230 nan 0.000 0.404 58 T N 4.237 118.839 114.554 0.080 0.000 2.771 58 T HA 0.440 4.790 4.350 0.000 0.000 0.291 58 T C -0.596 174.142 174.700 0.063 0.000 0.954 58 T CA -0.101 62.048 62.100 0.083 0.000 1.045 58 T CB 0.147 69.052 68.868 0.061 0.000 0.917 58 T HN 0.676 nan 8.240 nan 0.000 0.484 59 C N 5.023 124.361 119.300 0.063 0.000 2.351 59 C HA 0.575 5.035 4.460 0.000 0.000 0.326 59 C C 0.074 174.982 174.990 -0.135 0.000 1.272 59 C CA -1.185 57.824 59.018 -0.014 0.000 1.650 59 C CB -0.154 27.617 27.740 0.051 0.000 2.257 59 C HN 0.763 nan 8.230 nan 0.000 0.505 60 L N 4.239 125.326 121.223 -0.227 0.000 2.276 60 L HA 0.572 4.912 4.340 0.000 0.000 0.286 60 L C -0.633 175.851 176.870 -0.643 0.000 1.024 60 L CA -0.183 54.417 54.840 -0.401 0.000 0.826 60 L CB 0.342 42.237 42.059 -0.273 0.000 1.211 60 L HN 0.527 nan 8.230 nan 0.000 0.422 61 L N 3.765 124.493 121.223 -0.825 0.000 2.313 61 L HA 0.593 4.933 4.340 0.000 0.000 0.283 61 L C -0.840 175.463 176.870 -0.945 0.000 1.013 61 L CA -0.327 53.992 54.840 -0.869 0.000 0.816 61 L CB 1.348 42.918 42.059 -0.815 0.000 1.236 61 L HN 0.335 nan 8.230 nan 0.000 0.419 62 F N 1.074 120.827 119.950 -0.329 0.000 2.546 62 F HA 0.742 5.269 4.527 0.000 0.000 0.320 62 F C 0.303 176.004 175.800 -0.165 0.000 1.076 62 F CA -0.616 57.252 58.000 -0.219 0.000 0.928 62 F CB 2.290 41.185 39.000 -0.175 0.000 1.189 62 F HN 0.406 nan 8.300 nan 0.000 0.465 63 S N 0.016 115.781 115.700 0.109 0.000 2.552 63 S HA 0.503 4.973 4.470 0.000 0.000 0.272 63 S C 0.412 175.108 174.600 0.160 0.000 1.150 63 S CA -0.085 58.169 58.200 0.089 0.000 0.849 63 S CB 1.250 64.469 63.200 0.032 0.000 1.113 63 S HN 0.909 nan 8.310 nan 0.000 0.458 64 G N 1.906 110.787 108.800 0.135 0.000 2.511 64 G HA2 0.095 4.055 3.960 0.000 0.000 0.217 64 G HA3 0.095 4.055 3.960 0.000 0.000 0.217 64 G C 0.082 175.146 174.900 0.272 0.000 1.133 64 G CA 0.194 45.394 45.100 0.166 0.000 0.792 64 G HN 0.615 nan 8.290 nan 0.000 0.539 65 N N -1.219 117.595 118.700 0.190 0.000 2.408 65 N HA 0.342 5.082 4.740 0.000 0.000 0.280 65 N C 0.106 175.620 175.510 0.006 0.000 1.002 65 N CA -0.760 52.370 53.050 0.133 0.000 0.907 65 N CB 1.723 40.256 38.487 0.077 0.000 1.161 65 N HN 0.093 nan 8.380 nan 0.000 0.488 66 Y N 2.585 122.658 120.300 -0.378 0.000 2.114 66 Y HA -0.295 4.255 4.550 -0.000 0.000 0.282 66 Y C 2.026 177.767 175.900 -0.266 0.000 1.165 66 Y CA 1.896 59.631 58.100 -0.609 0.000 1.148 66 Y CB 0.268 38.272 38.460 -0.760 0.000 0.972 66 Y HN 0.611 nan 8.280 nan 0.000 0.504 67 E N 0.255 120.468 120.200 0.021 0.000 2.338 67 E HA -0.113 4.237 4.350 0.000 0.000 0.197 67 E C 2.019 178.564 176.600 -0.093 0.000 1.007 67 E CA 0.971 57.360 56.400 -0.018 0.000 0.849 67 E CB -0.771 28.957 29.700 0.047 0.000 0.774 67 E HN 0.564 nan 8.360 nan 0.000 0.506 68 A N 1.256 124.031 122.820 -0.076 0.000 2.168 68 A HA 0.111 4.431 4.320 0.000 0.000 0.215 68 A C 1.418 178.966 177.584 -0.060 0.000 1.152 68 A CA 0.157 52.167 52.037 -0.044 0.000 0.716 68 A CB -0.337 18.669 19.000 0.010 0.000 0.794 68 A HN 0.168 nan 8.150 nan 0.000 0.465 69 L N -0.134 120.993 121.223 -0.160 0.000 2.421 69 L HA 0.299 4.639 4.340 0.000 0.000 0.263 69 L C -2.290 174.469 176.870 -0.184 0.000 1.122 69 L CA -2.357 52.371 54.840 -0.187 0.000 0.804 69 L CB 0.458 42.328 42.059 -0.315 0.000 1.150 69 L HN -0.045 nan 8.230 nan 0.000 0.457 70 P HA -0.026 nan 4.420 nan 0.000 0.260 70 P C -0.497 176.640 177.300 -0.271 0.000 1.172 70 P CA 0.489 63.512 63.100 -0.127 0.000 0.760 70 P CB 0.154 31.874 31.700 0.033 0.000 0.773 71 I N 4.972 125.336 120.570 -0.342 0.000 2.213 71 I HA 0.150 4.320 4.170 0.000 0.000 0.295 71 I C 0.405 176.106 176.117 -0.693 0.000 1.172 71 I CA 0.049 61.059 61.300 -0.484 0.000 1.443 71 I CB -0.599 37.136 38.000 -0.443 0.000 1.491 71 I HN 0.171 nan 8.210 nan 0.000 0.652 72 I N 3.555 123.734 120.570 -0.652 0.000 2.353 72 I HA 0.131 4.301 4.170 0.000 0.000 0.293 72 I C 0.160 175.860 176.117 -0.694 0.000 0.992 72 I CA -0.315 60.527 61.300 -0.764 0.000 1.268 72 I CB 1.195 38.595 38.000 -1.000 0.000 1.387 72 I HN 0.336 nan 8.210 nan 0.000 0.478 73 Y N 4.630 124.788 120.300 -0.236 0.000 2.498 73 Y HA 0.218 4.768 4.550 -0.000 0.000 0.259 73 Y C 0.474 176.521 175.900 0.245 0.000 1.086 73 Y CA -0.410 57.730 58.100 0.066 0.000 1.287 73 Y CB 0.295 38.794 38.460 0.066 0.000 1.146 73 Y HN 0.462 nan 8.280 nan 0.000 0.523 74 K N -1.268 119.228 120.400 0.159 0.000 2.625 74 K HA 0.298 4.618 4.320 0.000 0.000 0.284 74 K C -1.433 175.288 176.600 0.202 0.000 0.984 74 K CA -0.948 55.555 56.287 0.361 0.000 0.865 74 K CB 0.747 33.432 32.500 0.309 0.000 1.468 74 K HN -0.304 nan 8.250 nan 0.000 0.407 75 N N 0.090 119.010 118.700 0.367 0.000 2.395 75 N HA 0.187 4.927 4.740 0.000 0.000 0.246 75 N C 1.058 176.663 175.510 0.157 0.000 1.246 75 N CA 1.889 55.093 53.050 0.257 0.000 0.879 75 N CB 0.792 39.445 38.487 0.276 0.000 1.098 75 N HN 0.989 nan 8.380 nan 0.000 0.444 76 G N 0.639 109.513 108.800 0.123 0.000 2.258 76 G HA2 -0.242 3.718 3.960 0.000 0.000 0.233 76 G HA3 -0.242 3.718 3.960 0.000 0.000 0.233 76 G C -0.120 174.824 174.900 0.073 0.000 1.006 76 G CA -0.076 45.089 45.100 0.108 0.000 0.620 76 G HN 0.584 nan 8.290 nan 0.000 0.511 77 D N 0.535 120.950 120.400 0.024 0.000 2.400 77 D HA 0.453 5.093 4.640 0.000 0.000 0.238 77 D C 0.857 177.157 176.300 -0.001 0.000 1.157 77 D CA 0.370 54.364 54.000 -0.010 0.000 0.889 77 D CB 0.696 41.421 40.800 -0.125 0.000 1.199 77 D HN 0.377 nan 8.370 nan 0.000 0.436 78 I N 1.213 121.812 120.570 0.049 0.000 2.412 78 I HA 0.280 4.450 4.170 0.000 0.000 0.296 78 I C -0.016 176.143 176.117 0.070 0.000 0.987 78 I CA -0.885 60.459 61.300 0.073 0.000 1.180 78 I CB 1.635 39.707 38.000 0.120 0.000 1.340 78 I HN 0.074 nan 8.210 nan 0.000 0.455 79 V N 3.845 123.695 119.914 -0.107 0.000 2.914 79 V HA 0.676 4.796 4.120 0.000 0.000 0.314 79 V C -0.664 175.122 176.094 -0.513 0.000 1.084 79 V CA -0.852 61.260 62.300 -0.313 0.000 0.963 79 V CB 2.031 33.485 31.823 -0.615 0.000 1.025 79 V HN 0.842 nan 8.190 nan 0.000 0.432 80 R N 2.602 122.747 120.500 -0.592 0.000 2.439 80 R HA 0.570 4.910 4.340 0.000 0.000 0.310 80 R C -2.270 173.764 176.300 -0.443 0.000 0.955 80 R CA -0.479 55.087 56.100 -0.890 0.000 0.853 80 R CB 1.557 31.246 30.300 -1.018 0.000 1.171 80 R HN 0.708 nan 8.270 nan 0.000 0.449 81 F N 3.236 122.982 119.950 -0.338 0.000 2.458 81 F HA 0.451 4.978 4.527 0.000 0.000 0.336 81 F C 0.321 176.056 175.800 -0.107 0.000 1.114 81 F CA -0.761 57.084 58.000 -0.259 0.000 0.987 81 F CB 1.470 40.491 39.000 0.035 0.000 1.130 81 F HN 0.463 nan 8.300 nan 0.000 0.458 82 H N 1.698 120.647 119.070 -0.202 0.000 2.524 82 H HA 0.495 5.051 4.556 -0.000 0.000 0.353 82 H C -0.164 175.087 175.328 -0.128 0.000 1.136 82 H CA -1.160 54.807 56.048 -0.134 0.000 1.193 82 H CB 1.292 30.942 29.762 -0.187 0.000 1.558 82 H HN 0.504 nan 8.280 nan 0.000 0.515 83 R N 0.950 121.535 120.500 0.141 0.000 3.261 83 R HA -0.187 4.153 4.340 0.000 0.000 0.257 83 R C -1.419 175.044 176.300 0.271 0.000 1.014 83 R CA -0.076 56.117 56.100 0.155 0.000 0.681 83 R CB -1.290 29.090 30.300 0.133 0.000 1.155 83 R HN 0.260 nan 8.270 nan 0.000 0.424 84 L N 0.472 121.851 121.223 0.259 0.000 2.272 84 L HA 0.370 4.710 4.340 0.000 0.000 0.289 84 L C 0.224 177.182 176.870 0.145 0.000 1.032 84 L CA -0.108 54.887 54.840 0.259 0.000 0.810 84 L CB 1.198 43.441 42.059 0.307 0.000 1.205 84 L HN 0.104 nan 8.230 nan 0.000 0.422 85 K N 5.249 125.704 120.400 0.092 0.000 2.205 85 K HA 0.429 4.749 4.320 0.000 0.000 0.279 85 K C -1.001 175.634 176.600 0.059 0.000 1.027 85 K CA -0.663 55.663 56.287 0.066 0.000 0.932 85 K CB 0.725 33.252 32.500 0.045 0.000 1.032 85 K HN 0.542 nan 8.250 nan 0.000 0.466 86 I N 5.016 125.622 120.570 0.060 0.000 2.354 86 I HA 0.216 4.386 4.170 0.000 0.000 0.292 86 I C -0.060 176.088 176.117 0.052 0.000 0.989 86 I CA -0.274 61.061 61.300 0.059 0.000 1.188 86 I CB 1.077 39.114 38.000 0.062 0.000 1.342 86 I HN 0.784 nan 8.210 nan 0.000 0.457 87 Q N 4.728 124.562 119.800 0.057 0.000 2.565 87 Q HA 0.778 5.118 4.340 0.000 0.000 0.294 87 Q C -1.907 174.141 176.000 0.080 0.000 1.005 87 Q CA -0.964 54.877 55.803 0.063 0.000 0.771 87 Q CB 2.430 31.206 28.738 0.064 0.000 1.486 87 Q HN 0.234 nan 8.270 nan 0.000 0.422 88 V N 1.522 121.488 119.914 0.087 0.000 2.435 88 V HA 0.414 4.534 4.120 0.000 0.000 0.290 88 V C -1.547 174.639 176.094 0.154 0.000 1.030 88 V CA -0.597 61.761 62.300 0.097 0.000 0.881 88 V CB 1.069 32.925 31.823 0.055 0.000 0.983 88 V HN 0.724 nan 8.190 nan 0.000 0.445 89 Y N 4.474 124.784 120.300 0.017 0.000 2.363 89 Y HA 0.435 4.985 4.550 -0.000 0.000 0.325 89 Y C 0.467 176.375 175.900 0.013 0.000 0.984 89 Y CA -1.283 56.827 58.100 0.016 0.000 1.248 89 Y CB 0.910 39.383 38.460 0.022 0.000 1.116 89 Y HN 0.754 nan 8.280 nan 0.000 0.470 90 K N 5.944 126.119 120.400 -0.375 0.000 3.239 90 K HA -0.342 3.978 4.320 0.000 0.000 0.270 90 K C 0.643 177.179 176.600 -0.107 0.000 1.049 90 K CA 1.074 57.186 56.287 -0.292 0.000 0.769 90 K CB -0.664 31.613 32.500 -0.373 0.000 1.305 90 K HN 0.947 nan 8.250 nan 0.000 0.469 91 K N -0.704 119.659 120.400 -0.062 0.000 3.596 91 K HA -0.248 4.072 4.320 0.000 0.000 0.295 91 K C -0.628 175.978 176.600 0.010 0.000 1.230 91 K CA 1.984 58.259 56.287 -0.020 0.000 1.029 91 K CB -0.213 32.273 32.500 -0.024 0.000 1.303 91 K HN 0.385 nan 8.250 nan 0.000 0.442 92 E N 1.807 122.023 120.200 0.027 0.000 2.174 92 E HA 0.165 4.515 4.350 0.000 0.000 0.282 92 E C -0.615 176.036 176.600 0.085 0.000 0.992 92 E CA -0.165 56.270 56.400 0.058 0.000 0.803 92 E CB 1.643 31.387 29.700 0.073 0.000 1.090 92 E HN 0.159 nan 8.360 nan 0.000 0.396 93 T N 3.937 118.531 114.554 0.067 0.000 2.901 93 T HA 0.212 4.562 4.350 0.000 0.000 0.301 93 T C 0.262 175.008 174.700 0.077 0.000 1.012 93 T CA -0.111 62.031 62.100 0.070 0.000 1.135 93 T CB 0.381 69.281 68.868 0.055 0.000 0.936 93 T HN 0.394 nan 8.240 nan 0.000 0.539 94 Q N 0.846 120.693 119.800 0.077 0.000 2.418 94 Q HA 0.690 5.030 4.340 0.000 0.000 0.282 94 Q C -0.667 175.361 176.000 0.047 0.000 1.044 94 Q CA -1.458 54.382 55.803 0.061 0.000 0.813 94 Q CB 1.538 30.308 28.738 0.055 0.000 1.428 94 Q HN 0.654 nan 8.270 nan 0.000 0.402 95 G N 1.225 110.046 108.800 0.036 0.000 2.389 95 G HA2 0.680 4.640 3.960 0.000 0.000 0.317 95 G HA3 0.680 4.640 3.960 0.000 0.000 0.317 95 G C -1.298 173.575 174.900 -0.045 0.000 1.137 95 G CA -0.724 44.391 45.100 0.026 0.000 0.870 95 G HN 0.687 nan 8.290 nan 0.000 0.496 96 I N 0.312 120.845 120.570 -0.061 0.000 2.894 96 I HA 0.427 4.597 4.170 0.000 0.000 0.302 96 I C 0.404 176.418 176.117 -0.172 0.000 1.188 96 I CA -0.883 60.347 61.300 -0.117 0.000 1.014 96 I CB 2.422 40.410 38.000 -0.020 0.000 1.242 96 I HN 0.671 nan 8.210 nan 0.000 0.430 97 T N 2.282 116.661 114.554 -0.292 0.000 2.940 97 T HA 0.278 4.628 4.350 0.000 0.000 0.309 97 T C -0.056 174.604 174.700 -0.067 0.000 1.056 97 T CA -0.363 61.525 62.100 -0.354 0.000 1.137 97 T CB 1.150 69.764 68.868 -0.423 0.000 0.976 97 T HN 0.507 nan 8.240 nan 0.000 0.547 98 S N 0.697 116.424 115.700 0.045 0.000 2.671 98 S HA 0.586 5.056 4.470 0.000 0.000 0.299 98 S C -0.070 174.595 174.600 0.108 0.000 1.116 98 S CA -0.873 57.373 58.200 0.077 0.000 0.912 98 S CB 1.300 64.557 63.200 0.095 0.000 1.130 98 S HN 0.823 nan 8.310 nan 0.000 0.501 99 S N 1.022 116.770 115.700 0.079 0.000 2.552 99 S HA 0.402 4.872 4.470 0.000 0.000 0.289 99 S C 1.280 175.940 174.600 0.100 0.000 1.304 99 S CA 0.760 59.006 58.200 0.077 0.000 1.063 99 S CB 0.260 63.490 63.200 0.051 0.000 0.848 99 S HN 1.578 nan 8.310 nan 0.000 0.499 100 G N 2.010 110.871 108.800 0.103 0.000 2.162 100 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 100 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 100 G C 0.066 175.031 174.900 0.108 0.000 0.976 100 G CA 0.057 45.216 45.100 0.097 0.000 0.655 100 G HN 0.728 nan 8.290 nan 0.000 0.533 101 F N 1.631 121.584 119.950 0.004 0.000 2.635 101 F HA 0.370 4.897 4.527 0.000 0.000 0.379 101 F C 0.500 176.279 175.800 -0.034 0.000 1.094 101 F CA 0.758 58.742 58.000 -0.028 0.000 1.300 101 F CB 0.456 39.398 39.000 -0.097 0.000 1.035 101 F HN 0.821 nan 8.300 nan 0.000 0.581 102 A N 4.131 126.356 122.820 -0.991 0.000 2.549 102 A HA 0.705 5.025 4.320 0.000 0.000 0.297 102 A C -1.035 176.014 177.584 -0.891 0.000 1.061 102 A CA -0.046 51.586 52.037 -0.675 0.000 0.690 102 A CB 1.432 20.273 19.000 -0.265 0.000 1.287 102 A HN 1.202 nan 8.150 nan 0.000 0.402 103 S N 0.760 116.126 115.700 -0.556 0.000 2.564 103 S HA 0.855 5.325 4.470 0.000 0.000 0.274 103 S C -1.248 173.096 174.600 -0.427 0.000 1.124 103 S CA -0.662 57.318 58.200 -0.366 0.000 0.869 103 S CB 1.261 64.443 63.200 -0.030 0.000 1.105 103 S HN 0.825 nan 8.310 nan 0.000 0.472 104 L N 1.667 122.609 121.223 -0.468 0.000 2.386 104 L HA 0.653 4.993 4.340 0.000 0.000 0.271 104 L C -0.613 175.847 176.870 -0.684 0.000 0.993 104 L CA -0.506 53.921 54.840 -0.688 0.000 0.819 104 L CB 2.582 44.206 42.059 -0.726 0.000 1.294 104 L HN 0.803 nan 8.230 nan 0.000 0.414 105 T N 2.116 116.181 114.554 -0.815 0.000 2.863 105 T HA 0.738 5.088 4.350 0.000 0.000 0.285 105 T C -0.882 173.340 174.700 -0.796 0.000 1.009 105 T CA -0.356 61.377 62.100 -0.611 0.000 0.989 105 T CB 1.317 69.923 68.868 -0.436 0.000 1.004 105 T HN 0.160 nan 8.240 nan 0.000 0.455 106 F N 0.138 119.995 119.950 -0.156 0.000 2.629 106 F HA 0.451 4.978 4.527 0.000 0.000 0.316 106 F C 0.592 176.358 175.800 -0.057 0.000 1.081 106 F CA -1.365 56.579 58.000 -0.095 0.000 0.954 106 F CB 1.351 40.315 39.000 -0.060 0.000 1.337 106 F HN 0.411 nan 8.300 nan 0.000 0.474 107 E N 0.111 120.421 120.200 0.184 0.000 2.398 107 E HA 0.254 4.604 4.350 0.000 0.000 0.263 107 E C 0.497 177.163 176.600 0.110 0.000 1.046 107 E CA 0.103 56.573 56.400 0.117 0.000 0.908 107 E CB 0.847 30.606 29.700 0.098 0.000 0.963 107 E HN 0.888 nan 8.360 nan 0.000 0.431 108 G N 1.820 110.671 108.800 0.085 0.000 3.233 108 G HA2 -0.023 3.937 3.960 0.000 0.000 0.234 108 G HA3 -0.023 3.937 3.960 0.000 0.000 0.234 108 G C 0.243 175.183 174.900 0.065 0.000 1.137 108 G CA -0.190 44.956 45.100 0.077 0.000 0.763 108 G HN 0.493 nan 8.290 nan 0.000 0.549 109 T N -0.211 114.378 114.554 0.059 0.000 2.845 109 T HA 0.597 4.947 4.350 0.000 0.000 0.288 109 T C 0.331 175.054 174.700 0.037 0.000 0.980 109 T CA -0.738 61.390 62.100 0.046 0.000 1.071 109 T CB 2.096 70.990 68.868 0.044 0.000 0.941 109 T HN -0.027 nan 8.240 nan 0.000 0.487 110 L N 2.805 124.046 121.223 0.030 0.000 2.559 110 L HA 0.310 4.650 4.340 0.000 0.000 0.282 110 L C 1.757 178.641 176.870 0.023 0.000 1.232 110 L CA 1.102 55.956 54.840 0.023 0.000 0.885 110 L CB -0.199 41.871 42.059 0.018 0.000 1.131 110 L HN 1.202 nan 8.230 nan 0.000 0.498 111 G N 1.942 110.755 108.800 0.022 0.000 2.212 111 G HA2 -0.300 3.660 3.960 0.000 0.000 0.266 111 G HA3 -0.300 3.660 3.960 0.000 0.000 0.266 111 G C 0.464 175.383 174.900 0.032 0.000 0.978 111 G CA 0.118 45.233 45.100 0.024 0.000 0.632 111 G HN 1.002 nan 8.290 nan 0.000 0.537 112 A N 0.750 123.592 122.820 0.036 0.000 2.425 112 A HA 0.649 4.969 4.320 0.000 0.000 0.242 112 A C -1.171 176.449 177.584 0.059 0.000 1.077 112 A CA -0.393 51.672 52.037 0.045 0.000 0.781 112 A CB 0.056 19.087 19.000 0.051 0.000 1.020 112 A HN 0.236 nan 8.150 nan 0.000 0.494 113 P HA 0.176 nan 4.420 nan 0.000 0.267 113 P C -0.788 176.580 177.300 0.115 0.000 1.200 113 P CA 0.349 63.500 63.100 0.085 0.000 0.772 113 P CB 0.319 32.062 31.700 0.073 0.000 0.855 114 I N 3.801 124.460 120.570 0.148 0.000 2.361 114 I HA 0.301 4.471 4.170 0.000 0.000 0.282 114 I C -0.135 176.135 176.117 0.254 0.000 1.075 114 I CA -0.043 61.375 61.300 0.197 0.000 1.205 114 I CB 0.019 38.088 38.000 0.116 0.000 1.406 114 I HN 0.117 nan 8.210 nan 0.000 0.481 115 I N 8.139 128.838 120.570 0.216 0.000 2.420 115 I HA 0.318 4.488 4.170 0.000 0.000 0.282 115 I C -2.183 173.866 176.117 -0.113 0.000 1.019 115 I CA -1.985 59.360 61.300 0.075 0.000 1.130 115 I CB 1.775 39.797 38.000 0.037 0.000 1.262 115 I HN 0.257 nan 8.210 nan 0.000 0.454 116 P HA 0.143 nan 4.420 nan 0.000 0.267 116 P C -0.929 175.971 177.300 -0.666 0.000 1.205 116 P CA -0.151 62.421 63.100 -0.881 0.000 0.765 116 P CB 0.646 31.744 31.700 -1.003 0.000 0.828 117 R N 1.708 121.777 120.500 -0.718 0.000 2.387 117 R HA 0.708 5.049 4.340 0.000 0.000 0.314 117 R C 0.149 176.126 176.300 -0.538 0.000 0.958 117 R CA -0.489 55.321 56.100 -0.483 0.000 0.846 117 R CB 1.779 31.859 30.300 -0.366 0.000 1.147 117 R HN 0.483 nan 8.270 nan 0.000 0.447 118 T N -0.524 113.764 114.554 -0.444 0.000 2.827 118 T HA 0.068 4.418 4.350 0.000 0.000 0.328 118 T C 0.403 174.948 174.700 -0.259 0.000 1.598 118 T CA -0.479 61.371 62.100 -0.417 0.000 1.043 118 T CB 1.319 69.808 68.868 -0.633 0.000 1.447 118 T HN 0.546 nan 8.240 nan 0.000 0.491 119 S N 1.034 116.622 115.700 -0.187 0.000 2.524 119 S HA 0.245 4.715 4.470 0.000 0.000 0.216 119 S C 0.784 175.349 174.600 -0.059 0.000 0.987 119 S CA -0.154 57.988 58.200 -0.097 0.000 0.909 119 S CB -0.002 63.159 63.200 -0.065 0.000 0.781 119 S HN 0.586 nan 8.310 nan 0.000 0.521 120 S N 2.269 117.922 115.700 -0.078 0.000 2.549 120 S HA 0.192 4.662 4.470 0.000 0.000 0.286 120 S C 0.965 175.625 174.600 0.100 0.000 1.314 120 S CA -0.411 57.806 58.200 0.028 0.000 1.062 120 S CB 1.297 64.522 63.200 0.042 0.000 0.865 120 S HN 0.543 nan 8.310 nan 0.000 0.498 121 K N 2.169 122.615 120.400 0.077 0.000 2.116 121 K HA 0.002 4.322 4.320 0.000 0.000 0.203 121 K C -0.684 175.770 176.600 -0.245 0.000 1.052 121 K CA 1.024 57.254 56.287 -0.095 0.000 0.952 121 K CB 0.091 32.506 32.500 -0.143 0.000 0.729 121 K HN 0.645 nan 8.250 nan 0.000 0.446 122 Y N 0.287 120.666 120.300 0.131 0.000 2.350 122 Y HA 0.343 4.893 4.550 -0.000 0.000 0.338 122 Y C -0.725 175.288 175.900 0.187 0.000 0.961 122 Y CA -1.280 56.864 58.100 0.072 0.000 1.100 122 Y CB 1.473 39.962 38.460 0.048 0.000 1.179 122 Y HN 0.016 nan 8.280 nan 0.000 0.454 123 F N 0.530 120.576 119.950 0.160 0.000 2.665 123 F HA 0.423 4.950 4.527 -0.000 0.000 0.308 123 F C -1.448 174.451 175.800 0.166 0.000 1.112 123 F CA -1.329 56.742 58.000 0.119 0.000 0.972 123 F CB 1.222 40.222 39.000 0.001 0.000 1.295 123 F HN 0.368 nan 8.300 nan 0.000 0.440 124 N N 1.931 120.850 118.700 0.366 0.000 2.530 124 N HA 0.347 5.087 4.740 0.000 0.000 0.273 124 N C -1.938 173.886 175.510 0.524 0.000 1.173 124 N CA 0.201 53.459 53.050 0.346 0.000 0.967 124 N CB 1.006 39.724 38.487 0.385 0.000 1.109 124 N HN 0.703 nan 8.380 nan 0.000 0.453 125 F N 2.193 122.279 119.950 0.227 0.000 2.991 125 F HA 0.212 4.739 4.527 0.000 0.000 0.355 125 F C -0.479 175.459 175.800 0.230 0.000 1.262 125 F CA -0.460 57.707 58.000 0.278 0.000 1.127 125 F CB 0.576 39.779 39.000 0.339 0.000 1.447 125 F HN 0.448 nan 8.300 nan 0.000 0.584 126 T N 0.059 114.570 114.554 -0.072 0.000 2.841 126 T HA 0.284 4.634 4.350 0.000 0.000 0.276 126 T C 0.848 175.452 174.700 -0.160 0.000 1.003 126 T CA 0.148 62.193 62.100 -0.091 0.000 0.995 126 T CB 1.464 70.363 68.868 0.052 0.000 1.260 126 T HN 0.463 nan 8.240 nan 0.000 0.581 127 T N -0.771 113.720 114.554 -0.105 0.000 2.962 127 T HA -0.031 4.319 4.350 0.000 0.000 0.270 127 T C 1.385 176.051 174.700 -0.058 0.000 1.088 127 T CA 1.483 63.509 62.100 -0.123 0.000 1.127 127 T CB -0.688 68.096 68.868 -0.140 0.000 0.883 127 T HN 0.630 nan 8.240 nan 0.000 0.493 128 E N 1.217 121.398 120.200 -0.032 0.000 2.150 128 E HA -0.039 4.311 4.350 0.000 0.000 0.193 128 E C 2.073 178.614 176.600 -0.098 0.000 0.985 128 E CA 0.951 57.334 56.400 -0.028 0.000 0.814 128 E CB -0.156 29.578 29.700 0.058 0.000 0.752 128 E HN 0.576 nan 8.360 nan 0.000 0.466 129 D N -0.511 119.840 120.400 -0.081 0.000 2.123 129 D HA -0.105 4.535 4.640 0.000 0.000 0.200 129 D C 1.636 177.761 176.300 -0.291 0.000 0.976 129 D CA 0.944 54.864 54.000 -0.134 0.000 0.831 129 D CB -0.166 40.674 40.800 0.067 0.000 0.974 129 D HN 0.326 nan 8.370 nan 0.000 0.469 130 H N 1.289 120.175 119.070 -0.307 0.000 2.319 130 H HA -0.039 4.517 4.556 0.000 0.000 0.299 130 H C 2.097 177.272 175.328 -0.255 0.000 1.092 130 H CA 1.336 57.229 56.048 -0.258 0.000 1.302 130 H CB 0.071 29.710 29.762 -0.205 0.000 1.373 130 H HN 0.043 nan 8.280 nan 0.000 0.497 131 K N -0.361 119.978 120.400 -0.101 0.000 2.057 131 K HA -0.131 4.189 4.320 0.000 0.000 0.207 131 K C 2.058 178.508 176.600 -0.251 0.000 1.049 131 K CA 1.371 57.573 56.287 -0.142 0.000 0.931 131 K CB 0.034 32.465 32.500 -0.115 0.000 0.714 131 K HN 0.184 nan 8.250 nan 0.000 0.440 132 M N 0.440 119.793 119.600 -0.412 0.000 2.086 132 M HA -0.131 4.349 4.480 0.000 0.000 0.261 132 M C 2.317 178.243 176.300 -0.623 0.000 1.067 132 M CA 1.398 56.297 55.300 -0.668 0.000 1.116 132 M CB -0.700 31.110 32.600 -1.316 0.000 1.348 132 M HN -0.036 nan 8.290 nan 0.000 0.407 133 V N 0.548 120.104 119.914 -0.597 0.000 2.261 133 V HA -0.268 3.852 4.120 0.000 0.000 0.246 133 V C 2.235 178.175 176.094 -0.257 0.000 1.047 133 V CA 1.892 63.916 62.300 -0.460 0.000 1.015 133 V CB -0.813 30.636 31.823 -0.624 0.000 0.642 133 V HN 0.479 nan 8.190 nan 0.000 0.446 134 E N 0.185 120.264 120.200 -0.202 0.000 2.118 134 E HA -0.238 4.112 4.350 0.000 0.000 0.195 134 E C 2.282 178.836 176.600 -0.077 0.000 0.992 134 E CA 1.359 57.697 56.400 -0.103 0.000 0.804 134 E CB -0.365 29.293 29.700 -0.070 0.000 0.741 134 E HN 0.615 nan 8.360 nan 0.000 0.458 135 A N 0.974 123.723 122.820 -0.118 0.000 1.933 135 A HA -0.150 4.170 4.320 0.000 0.000 0.218 135 A C 2.154 179.723 177.584 -0.025 0.000 1.175 135 A CA 1.040 53.029 52.037 -0.079 0.000 0.628 135 A CB -0.491 18.427 19.000 -0.136 0.000 0.814 135 A HN 0.144 nan 8.150 nan 0.000 0.444 136 L N -1.424 119.756 121.223 -0.071 0.000 2.156 136 L HA -0.097 4.243 4.340 0.000 0.000 0.208 136 L C 2.823 179.778 176.870 0.142 0.000 1.095 136 L CA 0.914 55.766 54.840 0.021 0.000 0.770 136 L CB -0.363 41.662 42.059 -0.056 0.000 0.914 136 L HN 0.349 nan 8.230 nan 0.000 0.439 137 R N -0.691 119.844 120.500 0.059 0.000 2.092 137 R HA -0.108 4.232 4.340 0.000 0.000 0.231 137 R C 2.241 178.597 176.300 0.093 0.000 1.119 137 R CA 1.054 57.197 56.100 0.072 0.000 0.970 137 R CB -0.368 29.946 30.300 0.024 0.000 0.864 137 R HN 0.157 nan 8.270 nan 0.000 0.440 138 V N -0.128 119.839 119.914 0.089 0.000 2.295 138 V HA -0.256 3.864 4.120 0.000 0.000 0.246 138 V C 1.886 178.070 176.094 0.151 0.000 1.049 138 V CA 1.831 64.186 62.300 0.092 0.000 1.024 138 V CB -0.536 31.331 31.823 0.075 0.000 0.648 138 V HN 0.495 nan 8.190 nan 0.000 0.447 139 W N 1.129 122.439 121.300 0.018 0.000 2.335 139 W HA -0.216 4.444 4.660 0.000 0.000 0.311 139 W C 2.434 179.034 176.519 0.135 0.000 1.213 139 W CA 2.241 59.616 57.345 0.051 0.000 1.274 139 W CB -0.387 29.038 29.460 -0.059 0.000 1.148 139 W HN 0.175 nan 8.180 nan 0.000 0.498 140 A N 0.236 123.175 122.820 0.198 0.000 1.969 140 A HA -0.201 4.119 4.320 0.000 0.000 0.218 140 A C 2.082 179.611 177.584 -0.092 0.000 1.169 140 A CA 2.370 54.384 52.037 -0.038 0.000 0.635 140 A CB -1.541 17.581 19.000 0.204 0.000 0.810 140 A HN 0.445 nan 8.150 nan 0.000 0.445 141 S N -1.493 114.192 115.700 -0.025 0.000 2.419 141 S HA -0.162 4.308 4.470 0.000 0.000 0.235 141 S C 1.714 176.259 174.600 -0.092 0.000 1.019 141 S CA 2.106 60.285 58.200 -0.036 0.000 0.982 141 S CB -0.703 62.492 63.200 -0.008 0.000 0.789 141 S HN 0.568 nan 8.310 nan 0.000 0.490 142 T N -0.574 113.886 114.554 -0.156 0.000 2.990 142 T HA 0.210 4.560 4.350 0.000 0.000 0.249 142 T C 0.803 175.241 174.700 -0.437 0.000 1.039 142 T CA 0.041 61.987 62.100 -0.257 0.000 1.036 142 T CB -0.169 68.537 68.868 -0.270 0.000 0.994 142 T HN 0.613 nan 8.240 nan 0.000 0.489 143 H N 0.090 118.844 119.070 -0.526 0.000 2.529 143 H HA 0.562 5.118 4.556 0.000 0.000 0.277 143 H C 0.190 175.287 175.328 -0.386 0.000 1.004 143 H CA 0.146 55.841 56.048 -0.590 0.000 1.167 143 H CB 0.183 29.215 29.762 -1.217 0.000 1.445 143 H HN 0.299 nan 8.280 nan 0.000 0.554 144 M N -1.287 118.210 119.600 -0.173 0.000 2.755 144 M HA 0.280 4.760 4.480 0.000 0.000 0.273 144 M C -0.640 175.642 176.300 -0.030 0.000 1.278 144 M CA -0.847 54.416 55.300 -0.061 0.000 0.819 144 M CB 2.572 35.165 32.600 -0.011 0.000 1.694 144 M HN -0.124 nan 8.290 nan 0.000 0.460 145 S N 1.816 117.524 115.700 0.014 0.000 2.508 145 S HA 0.641 5.111 4.470 0.000 0.000 0.284 145 S C -2.096 172.529 174.600 0.041 0.000 1.192 145 S CA -1.272 56.942 58.200 0.023 0.000 1.070 145 S CB 0.705 63.929 63.200 0.040 0.000 1.004 145 S HN 0.484 nan 8.310 nan 0.000 0.493 146 P HA 0.212 nan 4.420 nan 0.000 0.273 146 P C -0.552 176.783 177.300 0.058 0.000 1.252 146 P CA -0.198 62.925 63.100 0.039 0.000 0.809 146 P CB 0.202 31.918 31.700 0.026 0.000 1.017 150 L N 4.095 125.350 121.223 0.055 0.000 2.446 150 L HA 0.703 5.043 4.340 0.000 0.000 0.268 150 L C -1.104 175.804 176.870 0.063 0.000 0.975 150 L CA -1.041 53.837 54.840 0.063 0.000 0.848 150 L CB 1.120 43.198 42.059 0.033 0.000 1.225 150 L HN 0.545 nan 8.230 nan 0.000 0.410 151 L N 5.623 126.910 121.223 0.106 0.000 2.360 151 L HA 0.323 4.663 4.340 0.000 0.000 0.276 151 L C -0.221 176.694 176.870 0.076 0.000 1.121 151 L CA 0.381 55.268 54.840 0.079 0.000 0.845 151 L CB 0.253 42.366 42.059 0.091 0.000 1.143 151 L HN 0.480 nan 8.230 nan 0.000 0.452 152 K N 4.845 125.254 120.400 0.015 0.000 2.087 152 K HA 0.247 4.567 4.320 0.000 0.000 0.255 152 K C 1.066 177.662 176.600 -0.007 0.000 0.988 152 K CA -0.567 55.726 56.287 0.011 0.000 0.915 152 K CB 1.097 33.588 32.500 -0.015 0.000 1.043 152 K HN 0.642 nan 8.250 nan 0.000 0.457 153 L N 0.764 122.000 121.223 0.021 0.000 2.131 153 L HA -0.229 4.112 4.340 0.000 0.000 0.210 153 L C 2.403 179.276 176.870 0.005 0.000 1.092 153 L CA 1.244 56.102 54.840 0.030 0.000 0.759 153 L CB -0.538 41.550 42.059 0.048 0.000 0.903 153 L HN 0.745 nan 8.230 nan 0.000 0.435 154 C N -2.078 117.216 119.300 -0.010 0.000 2.437 154 C HA -0.065 4.395 4.460 0.000 0.000 0.283 154 C C 1.553 176.514 174.990 -0.050 0.000 1.424 154 C CA 0.016 59.020 59.018 -0.024 0.000 1.782 154 C CB -0.942 26.782 27.740 -0.026 0.000 1.833 154 C HN 0.461 nan 8.230 nan 0.000 0.532 155 D N 1.252 121.613 120.400 -0.065 0.000 2.398 155 D HA 0.159 4.799 4.640 0.000 0.000 0.210 155 D C 0.979 177.202 176.300 -0.128 0.000 1.094 155 D CA 0.245 54.196 54.000 -0.082 0.000 0.839 155 D CB 0.758 41.517 40.800 -0.067 0.000 0.963 155 D HN 0.584 nan 8.370 nan 0.000 0.506 156 V N -0.404 119.407 119.914 -0.173 0.000 2.872 156 V HA 0.131 4.251 4.120 0.000 0.000 0.307 156 V C 0.213 176.224 176.094 -0.139 0.000 1.072 156 V CA -0.451 61.685 62.300 -0.273 0.000 1.148 156 V CB 0.646 32.280 31.823 -0.316 0.000 0.954 156 V HN -0.104 nan 8.190 nan 0.000 0.490 157 Q N 3.500 123.213 119.800 -0.145 0.000 2.205 157 Q HA 0.374 4.714 4.340 0.000 0.000 0.249 157 Q C -1.784 174.166 176.000 -0.083 0.000 0.948 157 Q CA -1.732 54.029 55.803 -0.070 0.000 0.895 157 Q CB 1.397 30.100 28.738 -0.058 0.000 1.249 157 Q HN 0.508 nan 8.270 nan 0.000 0.458 158 P HA -0.225 nan 4.420 nan 0.000 0.218 158 P C -0.151 177.014 177.300 -0.225 0.000 1.154 158 P CA 1.682 64.711 63.100 -0.118 0.000 0.872 158 P CB 0.244 31.889 31.700 -0.091 0.000 0.790 159 M N -0.759 118.729 119.600 -0.187 0.000 2.150 159 M HA 0.239 4.719 4.480 0.000 0.000 0.255 159 M C -1.596 174.615 176.300 -0.147 0.000 0.963 159 M CA -0.370 54.782 55.300 -0.247 0.000 1.033 159 M CB 1.093 33.576 32.600 -0.194 0.000 2.007 159 M HN -0.150 nan 8.290 nan 0.000 0.462 160 Q N 2.279 121.977 119.800 -0.170 0.000 2.687 160 Q HA 0.474 4.814 4.340 0.000 0.000 0.295 160 Q C -2.015 174.026 176.000 0.068 0.000 0.920 160 Q CA -0.992 54.809 55.803 -0.003 0.000 0.766 160 Q CB 1.570 30.332 28.738 0.040 0.000 1.467 160 Q HN 0.581 nan 8.270 nan 0.000 0.415 161 Y N 0.845 121.333 120.300 0.314 0.000 2.420 161 Y HA 0.773 5.323 4.550 -0.000 0.000 0.334 161 Y C -0.351 175.796 175.900 0.413 0.000 1.094 161 Y CA -0.341 57.961 58.100 0.337 0.000 1.126 161 Y CB 1.622 40.163 38.460 0.135 0.000 1.217 161 Y HN 0.674 nan 8.280 nan 0.000 0.462 162 F N -1.101 119.014 119.950 0.275 0.000 2.741 162 F HA 0.545 5.072 4.527 0.000 0.000 0.311 162 F C -1.937 173.963 175.800 0.167 0.000 1.149 162 F CA -1.372 56.745 58.000 0.195 0.000 0.930 162 F CB 1.281 40.368 39.000 0.145 0.000 1.312 162 F HN 0.185 nan 8.300 nan 0.000 0.450 163 D N 2.838 123.250 120.400 0.020 0.000 2.274 163 D HA 0.418 5.058 4.640 0.000 0.000 0.239 163 D C -1.078 175.088 176.300 -0.223 0.000 1.104 163 D CA -0.014 53.880 54.000 -0.177 0.000 0.840 163 D CB 2.161 42.953 40.800 -0.013 0.000 1.100 163 D HN 0.626 nan 8.370 nan 0.000 0.477 164 L N 2.188 123.160 121.223 -0.420 0.000 2.296 164 L HA 0.373 4.713 4.340 0.000 0.000 0.286 164 L C -0.383 176.403 176.870 -0.141 0.000 1.023 164 L CA -0.091 54.630 54.840 -0.198 0.000 0.812 164 L CB 1.588 43.489 42.059 -0.263 0.000 1.223 164 L HN 0.156 nan 8.230 nan 0.000 0.421 165 T N 5.221 119.744 114.554 -0.052 0.000 2.767 165 T HA 0.619 4.969 4.350 0.000 0.000 0.288 165 T C -0.244 174.439 174.700 -0.027 0.000 0.963 165 T CA -0.170 61.895 62.100 -0.058 0.000 1.019 165 T CB 0.238 69.074 68.868 -0.053 0.000 0.923 165 T HN 0.903 nan 8.240 nan 0.000 0.468 166 C N 2.379 121.680 119.300 0.002 0.000 3.293 166 C HA 0.770 5.230 4.460 0.000 0.000 0.362 166 C C -1.339 173.726 174.990 0.125 0.000 1.539 166 C CA -1.162 57.872 59.018 0.026 0.000 1.201 166 C CB 1.391 29.139 27.740 0.012 0.000 1.770 166 C HN 0.814 nan 8.230 nan 0.000 0.440 167 Q N 0.539 120.415 119.800 0.128 0.000 2.337 167 Q HA 0.670 5.010 4.340 0.000 0.000 0.266 167 Q C -1.504 174.576 176.000 0.133 0.000 1.023 167 Q CA -0.623 55.241 55.803 0.102 0.000 0.829 167 Q CB 1.770 30.610 28.738 0.170 0.000 1.306 167 Q HN 0.799 nan 8.270 nan 0.000 0.449 168 L N 5.053 126.271 121.223 -0.009 0.000 2.319 168 L HA 0.221 4.561 4.340 0.000 0.000 0.280 168 L C -0.547 176.322 176.870 -0.002 0.000 1.099 168 L CA 0.584 55.426 54.840 0.004 0.000 0.828 168 L CB 0.639 42.680 42.059 -0.029 0.000 1.150 168 L HN 0.941 nan 8.230 nan 0.000 0.442 169 L N 4.324 125.537 121.223 -0.016 0.000 2.537 169 L HA 0.486 4.826 4.340 0.000 0.000 0.224 169 L C 0.877 177.702 176.870 -0.075 0.000 1.065 169 L CA 0.331 55.124 54.840 -0.078 0.000 0.860 169 L CB 0.255 42.175 42.059 -0.233 0.000 1.086 169 L HN 0.786 nan 8.230 nan 0.000 0.482 170 G N -0.069 108.692 108.800 -0.065 0.000 2.704 170 G HA2 0.577 4.537 3.960 0.000 0.000 0.293 170 G HA3 0.577 4.537 3.960 0.000 0.000 0.293 170 G C -1.623 173.253 174.900 -0.041 0.000 1.421 170 G CA -0.414 44.650 45.100 -0.061 0.000 0.870 170 G HN -0.174 nan 8.290 nan 0.000 0.492 171 K N -0.696 119.683 120.400 -0.034 0.000 2.469 171 K HA 0.811 5.131 4.320 0.000 0.000 0.254 171 K C -0.934 175.541 176.600 -0.209 0.000 0.939 171 K CA -0.704 55.572 56.287 -0.019 0.000 0.812 171 K CB 2.822 35.463 32.500 0.236 0.000 1.301 171 K HN 0.936 nan 8.250 nan 0.000 0.433 172 A N 1.862 124.302 122.820 -0.633 0.000 2.513 172 A HA 0.349 4.669 4.320 0.000 0.000 0.296 172 A C -1.160 175.826 177.584 -0.997 0.000 1.052 172 A CA -0.855 50.824 52.037 -0.597 0.000 0.714 172 A CB 1.044 19.817 19.000 -0.379 0.000 1.279 172 A HN 0.552 nan 8.150 nan 0.000 0.397 173 E N 0.924 120.824 120.200 -0.499 0.000 2.404 173 E HA 0.330 4.680 4.350 0.000 0.000 0.261 173 E C 0.366 176.822 176.600 -0.240 0.000 1.074 173 E CA 0.042 56.288 56.400 -0.255 0.000 0.917 173 E CB 1.463 31.178 29.700 0.024 0.000 0.965 173 E HN 0.429 nan 8.360 nan 0.000 0.433 174 V N 0.585 120.420 119.914 -0.133 0.000 3.927 174 V HA -0.026 4.094 4.120 0.000 0.000 0.190 174 V C 0.302 176.377 176.094 -0.030 0.000 1.201 174 V CA 0.783 63.016 62.300 -0.111 0.000 1.324 174 V CB 0.154 31.896 31.823 -0.134 0.000 1.545 174 V HN 0.691 nan 8.190 nan 0.000 0.534 175 D N -1.001 119.409 120.400 0.017 0.000 2.740 175 D HA 0.323 4.963 4.640 0.000 0.000 0.305 175 D C 1.125 177.470 176.300 0.075 0.000 1.583 175 D CA 0.655 54.681 54.000 0.044 0.000 0.790 175 D CB 0.453 41.283 40.800 0.050 0.000 1.187 175 D HN 0.619 nan 8.370 nan 0.000 0.447 176 G N 0.809 109.666 108.800 0.096 0.000 2.609 176 G HA2 -0.426 3.534 3.960 0.000 0.000 0.235 176 G HA3 -0.426 3.534 3.960 0.000 0.000 0.235 176 G C 1.383 176.361 174.900 0.130 0.000 1.177 176 G CA 0.591 45.759 45.100 0.113 0.000 0.707 176 G HN 1.038 nan 8.290 nan 0.000 0.513 177 A N 0.057 122.957 122.820 0.134 0.000 2.119 177 A HA 0.592 4.912 4.320 0.000 0.000 0.216 177 A C 1.431 179.140 177.584 0.209 0.000 1.152 177 A CA 2.158 54.300 52.037 0.175 0.000 0.708 177 A CB -0.240 18.873 19.000 0.188 0.000 0.805 177 A HN 2.072 nan 8.150 nan 0.000 0.460 178 S N -2.405 113.377 115.700 0.136 0.000 2.588 178 S HA 0.763 5.233 4.470 0.000 0.000 0.275 178 S C -1.105 173.545 174.600 0.083 0.000 1.130 178 S CA -0.710 57.496 58.200 0.010 0.000 0.855 178 S CB 1.530 64.613 63.200 -0.195 0.000 1.116 178 S HN 0.477 nan 8.310 nan 0.000 0.472 179 F N 0.856 120.722 119.950 -0.139 0.000 2.591 179 F HA 0.692 5.219 4.527 -0.000 0.000 0.309 179 F C -1.551 174.175 175.800 -0.125 0.000 1.098 179 F CA -0.988 56.955 58.000 -0.094 0.000 0.937 179 F CB 1.733 40.709 39.000 -0.040 0.000 1.250 179 F HN 0.769 nan 8.300 nan 0.000 0.447 180 L N 6.163 127.022 121.223 -0.606 0.000 2.289 180 L HA 0.641 4.981 4.340 0.000 0.000 0.285 180 L C -1.671 175.045 176.870 -0.257 0.000 1.049 180 L CA -0.211 54.396 54.840 -0.387 0.000 0.804 180 L CB 1.021 42.826 42.059 -0.423 0.000 1.195 180 L HN 0.566 nan 8.230 nan 0.000 0.428 181 L N 5.586 126.763 121.223 -0.077 0.000 2.349 181 L HA 0.512 4.852 4.340 0.000 0.000 0.278 181 L C -0.466 176.371 176.870 -0.054 0.000 0.996 181 L CA -0.712 54.124 54.840 -0.006 0.000 0.825 181 L CB 1.618 43.712 42.059 0.058 0.000 1.243 181 L HN 0.580 nan 8.230 nan 0.000 0.412 182 K N 3.728 124.087 120.400 -0.068 0.000 2.240 182 K HA 0.611 4.931 4.320 0.000 0.000 0.271 182 K C -0.591 175.979 176.600 -0.049 0.000 1.018 182 K CA -0.465 55.772 56.287 -0.083 0.000 0.874 182 K CB 2.178 34.606 32.500 -0.119 0.000 1.098 182 K HN 0.428 nan 8.250 nan 0.000 0.458 183 V N -0.394 119.506 119.914 -0.024 0.000 3.158 183 V HA 0.757 4.877 4.120 0.000 0.000 0.311 183 V C -1.492 174.708 176.094 0.176 0.000 1.181 183 V CA -0.810 61.530 62.300 0.067 0.000 1.054 183 V CB 1.941 33.782 31.823 0.030 0.000 1.085 183 V HN 0.970 nan 8.190 nan 0.000 0.446 184 W N 1.899 123.151 121.300 -0.079 0.000 3.066 184 W HA 0.716 5.376 4.660 -0.000 0.000 0.330 184 W C -1.483 175.024 176.519 -0.019 0.000 1.253 184 W CA -0.280 57.025 57.345 -0.065 0.000 1.187 184 W CB 0.987 30.404 29.460 -0.073 0.000 1.434 184 W HN 0.756 nan 8.180 nan 0.000 0.572 185 D N -1.117 119.208 120.400 -0.125 0.000 2.538 185 D HA 0.263 4.903 4.640 0.000 0.000 0.241 185 D C 1.353 177.424 176.300 -0.381 0.000 1.297 185 D CA 0.272 54.088 54.000 -0.307 0.000 0.804 185 D CB 0.097 40.828 40.800 -0.115 0.000 1.122 185 D HN 1.296 nan 8.370 nan 0.000 0.519 186 G N 0.242 108.818 108.800 -0.374 0.000 2.175 186 G HA2 -0.199 3.761 3.960 0.000 0.000 0.244 186 G HA3 -0.199 3.761 3.960 0.000 0.000 0.244 186 G C 0.371 175.246 174.900 -0.041 0.000 0.982 186 G CA 0.477 45.426 45.100 -0.252 0.000 0.641 186 G HN 0.970 nan 8.290 nan 0.000 0.527 187 T N -2.116 112.432 114.554 -0.010 0.000 2.916 187 T HA 0.771 5.121 4.350 0.000 0.000 0.292 187 T C -0.261 174.465 174.700 0.043 0.000 1.055 187 T CA -0.817 61.291 62.100 0.012 0.000 1.009 187 T CB 2.304 71.165 68.868 -0.012 0.000 1.118 187 T HN 0.390 nan 8.240 nan 0.000 0.497 188 R N 1.524 122.045 120.500 0.034 0.000 2.407 188 R HA 0.526 4.866 4.340 0.000 0.000 0.303 188 R C 0.488 176.807 176.300 0.032 0.000 0.981 188 R CA -0.713 55.411 56.100 0.041 0.000 0.905 188 R CB 1.341 31.658 30.300 0.028 0.000 1.099 188 R HN 0.939 nan 8.270 nan 0.000 0.459 189 T N 0.031 114.626 114.554 0.070 0.000 2.855 189 T HA 0.062 4.412 4.350 0.000 0.000 0.314 189 T C -1.263 173.444 174.700 0.011 0.000 1.077 189 T CA -1.206 60.951 62.100 0.095 0.000 1.095 189 T CB 0.570 69.579 68.868 0.235 0.000 0.987 189 T HN 0.405 nan 8.240 nan 0.000 0.546 190 P HA 0.073 nan 4.420 nan 0.000 0.221 190 P C -0.215 176.781 177.300 -0.506 0.000 1.150 190 P CA 0.805 63.718 63.100 -0.311 0.000 0.800 190 P CB 0.041 31.500 31.700 -0.401 0.000 0.787 191 F N -0.284 119.677 119.950 0.017 0.000 2.577 191 F HA 0.497 5.024 4.527 0.000 0.000 0.318 191 F C -2.285 173.547 175.800 0.054 0.000 1.065 191 F CA -3.144 54.865 58.000 0.017 0.000 0.929 191 F CB 0.664 39.657 39.000 -0.012 0.000 1.237 191 F HN -0.378 nan 8.300 nan 0.000 0.468 192 P HA 0.038 nan 4.420 nan 0.000 0.268 192 P C -0.353 177.088 177.300 0.235 0.000 1.205 192 P CA -0.106 63.106 63.100 0.186 0.000 0.771 192 P CB 0.805 32.586 31.700 0.135 0.000 0.858 193 S N 3.438 119.297 115.700 0.265 0.000 2.568 193 S HA 0.185 4.655 4.470 0.000 0.000 0.282 193 S C -0.008 174.826 174.600 0.390 0.000 1.338 193 S CA -0.784 57.655 58.200 0.399 0.000 1.045 193 S CB -0.106 63.322 63.200 0.380 0.000 0.873 193 S HN 0.409 nan 8.310 nan 0.000 0.516 194 W N 4.402 125.763 121.300 0.101 0.000 2.049 194 W HA 0.554 5.214 4.660 0.000 0.000 0.356 194 W C -0.452 176.085 176.519 0.030 0.000 1.323 194 W CA -1.022 56.348 57.345 0.041 0.000 1.336 194 W CB -0.293 29.176 29.460 0.014 0.000 1.176 194 W HN 0.433 nan 8.180 nan 0.000 0.623 195 R N 1.716 122.184 120.500 -0.055 0.000 2.483 195 R HA 0.380 4.721 4.340 0.000 0.000 0.303 195 R C -0.985 175.083 176.300 -0.387 0.000 0.987 195 R CA -1.253 54.694 56.100 -0.254 0.000 0.881 195 R CB 1.289 31.522 30.300 -0.111 0.000 1.177 195 R HN 0.375 nan 8.270 nan 0.000 0.451 196 V N 4.082 123.641 119.914 -0.592 0.000 2.572 196 V HA 0.039 4.159 4.120 0.000 0.000 0.291 196 V C 0.747 176.666 176.094 -0.291 0.000 1.039 196 V CA -0.620 61.368 62.300 -0.521 0.000 1.055 196 V CB 0.879 32.339 31.823 -0.606 0.000 0.969 196 V HN 0.511 nan 8.190 nan 0.000 0.482 197 L N 7.491 128.592 121.223 -0.204 0.000 2.597 197 L HA 0.193 4.533 4.340 0.000 0.000 0.271 197 L C -0.176 176.610 176.870 -0.140 0.000 1.157 197 L CA 0.915 55.674 54.840 -0.136 0.000 0.928 197 L CB -0.480 41.526 42.059 -0.087 0.000 1.216 197 L HN 0.357 nan 8.230 nan 0.000 0.481 198 I N 4.495 124.984 120.570 -0.135 0.000 2.525 198 I HA 0.346 4.516 4.170 0.000 0.000 0.301 198 I C 0.321 176.382 176.117 -0.094 0.000 0.992 198 I CA -0.343 60.878 61.300 -0.132 0.000 1.162 198 I CB 1.507 39.417 38.000 -0.150 0.000 1.332 198 I HN 0.714 nan 8.210 nan 0.000 0.458 203 L N 4.191 125.364 121.223 -0.084 0.000 2.500 203 L HA 0.374 4.714 4.340 0.000 0.000 0.272 203 L C 0.437 177.272 176.870 -0.058 0.000 1.149 203 L CA 0.561 55.345 54.840 -0.094 0.000 0.897 203 L CB 0.094 42.093 42.059 -0.101 0.000 1.178 203 L HN 0.612 nan 8.230 nan 0.000 0.473 204 E N 4.414 124.588 120.200 -0.042 0.000 2.175 204 E HA 0.801 5.151 4.350 0.000 0.000 0.278 204 E C -0.046 176.539 176.600 -0.024 0.000 0.969 204 E CA -0.463 55.925 56.400 -0.019 0.000 0.796 204 E CB 1.420 31.125 29.700 0.009 0.000 1.104 204 E HN 0.841 nan 8.360 nan 0.000 0.395 205 G N 1.997 110.783 108.800 -0.024 0.000 2.369 205 G HA2 -0.059 3.901 3.960 0.000 0.000 0.295 205 G HA3 -0.059 3.901 3.960 0.000 0.000 0.295 205 G C -1.556 173.330 174.900 -0.024 0.000 1.298 205 G CA -0.797 44.288 45.100 -0.026 0.000 0.940 205 G HN 0.566 nan 8.290 nan 0.000 0.536 206 D N 1.007 121.400 120.400 -0.013 0.000 2.455 206 D HA 0.248 4.888 4.640 0.000 0.000 0.234 206 D C 2.010 178.309 176.300 -0.002 0.000 1.224 206 D CA -0.212 53.791 54.000 0.004 0.000 0.999 206 D CB 0.254 41.079 40.800 0.043 0.000 1.072 206 D HN 0.372 nan 8.370 nan 0.000 0.514 207 L N 2.219 123.432 121.223 -0.018 0.000 2.043 207 L HA -0.276 4.064 4.340 0.000 0.000 0.212 207 L C 2.579 179.450 176.870 0.003 0.000 1.075 207 L CA 1.458 56.286 54.840 -0.021 0.000 0.752 207 L CB -0.660 41.381 42.059 -0.031 0.000 0.891 207 L HN 0.360 nan 8.230 nan 0.000 0.432 208 S N -1.738 113.964 115.700 0.003 0.000 2.368 208 S HA -0.288 4.182 4.470 0.000 0.000 0.225 208 S C 1.945 176.591 174.600 0.076 0.000 1.030 208 S CA 1.327 59.536 58.200 0.015 0.000 0.999 208 S CB -0.850 62.344 63.200 -0.010 0.000 0.844 208 S HN 0.547 nan 8.310 nan 0.000 0.459 209 H N 1.360 120.389 119.070 -0.069 0.000 2.321 209 H HA 0.012 4.568 4.556 -0.000 0.000 0.300 209 H C 2.091 177.323 175.328 -0.160 0.000 1.087 209 H CA 1.641 57.619 56.048 -0.116 0.000 1.319 209 H CB -0.165 29.508 29.762 -0.148 0.000 1.379 209 H HN 0.396 nan 8.280 nan 0.000 0.501 210 I N 0.335 120.805 120.570 -0.167 0.000 2.163 210 I HA -0.347 3.823 4.170 0.000 0.000 0.243 210 I C 2.799 178.816 176.117 -0.166 0.000 1.085 210 I CA 1.521 62.661 61.300 -0.265 0.000 1.347 210 I CB -0.594 37.302 38.000 -0.174 0.000 1.044 210 I HN 0.468 nan 8.210 nan 0.000 0.408 211 H N 1.951 120.939 119.070 -0.137 0.000 2.387 211 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 211 H C 2.301 177.574 175.328 -0.091 0.000 1.090 211 H CA 1.614 57.603 56.048 -0.099 0.000 1.332 211 H CB 0.088 29.810 29.762 -0.066 0.000 1.386 211 H HN 0.274 nan 8.280 nan 0.000 0.516 212 R N -0.112 120.427 120.500 0.066 0.000 2.148 212 R HA -0.013 4.327 4.340 0.000 0.000 0.223 212 R C 2.628 178.876 176.300 -0.087 0.000 1.088 212 R CA 0.713 56.832 56.100 0.032 0.000 0.985 212 R CB 0.062 30.410 30.300 0.080 0.000 0.880 212 R HN 0.310 nan 8.270 nan 0.000 0.451 213 L N 0.774 121.876 121.223 -0.200 0.000 2.376 213 L HA -0.108 4.232 4.340 0.000 0.000 0.219 213 L C 0.842 177.611 176.870 -0.169 0.000 1.133 213 L CA 0.619 55.312 54.840 -0.244 0.000 0.816 213 L CB -0.351 41.398 42.059 -0.517 0.000 0.933 213 L HN 0.284 nan 8.230 nan 0.000 0.449 214 Q N -0.383 119.299 119.800 -0.195 0.000 1.802 214 Q HA -0.410 3.930 4.340 0.000 0.000 0.387 214 Q C 0.676 176.612 176.000 -0.107 0.000 0.822 214 Q CA 1.984 57.685 55.803 -0.169 0.000 0.840 214 Q CB -1.047 27.613 28.738 -0.130 0.000 3.553 214 Q HN 0.417 nan 8.270 nan 0.000 0.735 215 N N 0.441 119.108 118.700 -0.055 0.000 2.575 215 N HA 0.078 4.818 4.740 0.000 0.000 0.192 215 N C 1.240 176.762 175.510 0.020 0.000 1.200 215 N CA -0.001 53.045 53.050 -0.008 0.000 0.897 215 N CB -0.038 38.459 38.487 0.016 0.000 0.990 215 N HN 0.220 nan 8.380 nan 0.000 0.449 216 L N -0.061 121.168 121.223 0.011 0.000 2.217 216 L HA -0.032 4.308 4.340 0.000 0.000 0.211 216 L C 1.264 178.197 176.870 0.105 0.000 1.107 216 L CA 0.560 55.456 54.840 0.093 0.000 0.783 216 L CB -0.389 41.756 42.059 0.144 0.000 0.919 216 L HN 0.297 nan 8.230 nan 0.000 0.442 217 T N -1.115 113.431 114.554 -0.014 0.000 2.934 217 T HA 0.573 4.923 4.350 0.000 0.000 0.283 217 T C -0.260 174.428 174.700 -0.019 0.000 1.005 217 T CA -0.728 61.353 62.100 -0.031 0.000 1.041 217 T CB 1.811 70.584 68.868 -0.159 0.000 1.042 217 T HN 0.155 nan 8.240 nan 0.000 0.505 218 I N -1.486 119.056 120.570 -0.046 0.000 2.934 218 I HA 0.734 4.904 4.170 0.000 0.000 0.306 218 I C -1.556 174.535 176.117 -0.043 0.000 1.110 218 I CA -1.246 60.022 61.300 -0.055 0.000 1.019 218 I CB 2.271 40.077 38.000 -0.324 0.000 1.227 218 I HN 0.343 nan 8.210 nan 0.000 0.434 219 D N 4.465 124.909 120.400 0.074 0.000 2.274 219 D HA 0.595 5.235 4.640 0.000 0.000 0.239 219 D C -0.651 175.781 176.300 0.221 0.000 1.104 219 D CA 0.163 54.171 54.000 0.013 0.000 0.840 219 D CB 1.822 42.489 40.800 -0.221 0.000 1.100 219 D HN 0.432 nan 8.370 nan 0.000 0.477 220 I N 2.734 123.360 120.570 0.093 0.000 2.406 220 I HA 0.243 4.413 4.170 0.000 0.000 0.290 220 I C -0.786 175.383 176.117 0.087 0.000 0.999 220 I CA -1.009 60.397 61.300 0.178 0.000 1.124 220 I CB 1.602 39.648 38.000 0.077 0.000 1.289 220 I HN 0.048 nan 8.210 nan 0.000 0.441 221 L N 8.571 129.884 121.223 0.149 0.000 2.272 221 L HA 0.520 4.860 4.340 0.000 0.000 0.289 221 L C -0.213 176.580 176.870 -0.128 0.000 1.032 221 L CA -0.378 54.426 54.840 -0.059 0.000 0.810 221 L CB 1.557 43.595 42.059 -0.036 0.000 1.205 221 L HN 0.408 nan 8.230 nan 0.000 0.422 222 V N 2.295 122.122 119.914 -0.146 0.000 2.630 222 V HA 0.660 4.780 4.120 0.000 0.000 0.305 222 V C -0.970 175.067 176.094 -0.096 0.000 1.046 222 V CA -0.604 61.699 62.300 0.005 0.000 0.934 222 V CB 1.485 33.385 31.823 0.127 0.000 1.003 222 V HN 0.609 nan 8.190 nan 0.000 0.451 223 Y N 1.171 121.664 120.300 0.322 0.000 2.598 223 Y HA 0.618 5.168 4.550 -0.000 0.000 0.340 223 Y C 0.839 176.873 175.900 0.223 0.000 1.038 223 Y CA -0.301 57.966 58.100 0.278 0.000 1.100 223 Y CB 1.030 39.657 38.460 0.280 0.000 1.281 223 Y HN 0.874 nan 8.280 nan 0.000 0.488 224 D N -0.022 120.579 120.400 0.334 0.000 3.899 224 D HA -0.346 4.294 4.640 0.000 0.000 0.146 224 D C 1.189 177.558 176.300 0.114 0.000 0.820 224 D CA 1.873 55.983 54.000 0.183 0.000 1.056 224 D CB -1.058 39.824 40.800 0.136 0.000 0.474 224 D HN 0.820 nan 8.370 nan 0.000 0.457 225 N N 1.725 120.423 118.700 -0.003 0.000 2.348 225 N HA -0.197 4.543 4.740 0.000 0.000 0.185 225 N C 1.310 176.804 175.510 -0.027 0.000 1.019 225 N CA 1.621 54.670 53.050 -0.002 0.000 0.880 225 N CB -0.806 37.617 38.487 -0.107 0.000 0.965 225 N HN 0.543 nan 8.380 nan 0.000 0.437 226 H N 0.216 119.357 119.070 0.118 0.000 2.529 226 H HA 0.136 4.692 4.556 0.000 0.000 0.277 226 H C 2.136 177.433 175.328 -0.051 0.000 0.999 226 H CA 0.300 56.365 56.048 0.029 0.000 1.256 226 H CB 0.033 29.849 29.762 0.089 0.000 1.402 226 H HN 0.071 nan 8.280 nan 0.000 0.566 227 V N 2.359 122.337 119.914 0.107 0.000 2.255 227 V HA -0.302 3.818 4.120 0.000 0.000 0.247 227 V C 2.762 178.765 176.094 -0.153 0.000 1.051 227 V CA 2.313 64.619 62.300 0.010 0.000 1.018 227 V CB -0.732 31.151 31.823 0.101 0.000 0.641 227 V HN 0.652 nan 8.190 nan 0.000 0.445 228 H N -0.434 118.595 119.070 -0.069 0.000 2.421 228 H HA -0.074 4.482 4.556 0.001 0.000 0.298 228 H C 2.190 177.460 175.328 -0.097 0.000 1.087 228 H CA 1.930 57.922 56.048 -0.094 0.000 1.330 228 H CB -0.830 28.916 29.762 -0.026 0.000 1.388 228 H HN 0.331 nan 8.280 nan 0.000 0.526 229 V N 1.998 121.507 119.914 -0.676 0.000 2.270 229 V HA -0.202 3.918 4.120 0.000 0.000 0.245 229 V C 3.267 179.214 176.094 -0.245 0.000 1.043 229 V CA 1.777 63.837 62.300 -0.400 0.000 1.014 229 V CB -1.200 30.456 31.823 -0.277 0.000 0.645 229 V HN 0.644 nan 8.190 nan 0.000 0.447 230 A N 0.058 122.726 122.820 -0.254 0.000 1.940 230 A HA -0.277 4.043 4.320 0.000 0.000 0.219 230 A C 2.404 179.693 177.584 -0.492 0.000 1.176 230 A CA 2.121 54.005 52.037 -0.256 0.000 0.631 230 A CB -0.636 18.274 19.000 -0.149 0.000 0.814 230 A HN 0.492 nan 8.150 nan 0.000 0.446 231 R N 0.327 120.370 120.500 -0.761 0.000 2.152 231 R HA -0.121 4.219 4.340 0.000 0.000 0.232 231 R C 2.058 178.202 176.300 -0.261 0.000 1.117 231 R CA 1.810 57.485 56.100 -0.709 0.000 0.981 231 R CB -0.205 29.771 30.300 -0.541 0.000 0.870 231 R HN 0.648 nan 8.270 nan 0.000 0.451 232 S N -0.289 115.300 115.700 -0.184 0.000 2.558 232 S HA 0.126 4.596 4.470 0.000 0.000 0.217 232 S C 0.833 175.388 174.600 -0.076 0.000 0.975 232 S CA -0.377 57.767 58.200 -0.093 0.000 0.912 232 S CB -0.091 63.070 63.200 -0.064 0.000 0.776 232 S HN 0.147 nan 8.310 nan 0.000 0.526 233 L N 2.120 123.293 121.223 -0.082 0.000 2.456 233 L HA 0.257 4.597 4.340 0.000 0.000 0.272 233 L C 0.528 177.380 176.870 -0.030 0.000 1.189 233 L CA -0.103 54.706 54.840 -0.051 0.000 0.846 233 L CB 0.342 42.381 42.059 -0.033 0.000 1.111 233 L HN 0.209 nan 8.230 nan 0.000 0.475 234 K N 2.221 122.599 120.400 -0.036 0.000 2.227 234 K HA 0.297 4.617 4.320 0.000 0.000 0.280 234 K C -0.706 175.867 176.600 -0.044 0.000 1.041 234 K CA -0.650 55.617 56.287 -0.034 0.000 0.905 234 K CB 1.227 33.704 32.500 -0.038 0.000 1.068 234 K HN 0.327 nan 8.250 nan 0.000 0.470 235 V N 4.062 123.958 119.914 -0.030 0.000 2.617 235 V HA 0.080 4.200 4.120 0.000 0.000 0.304 235 V C 1.413 177.465 176.094 -0.071 0.000 1.040 235 V CA 1.778 64.055 62.300 -0.038 0.000 1.149 235 V CB 0.623 32.434 31.823 -0.021 0.000 0.914 235 V HN 1.193 nan 8.190 nan 0.000 0.487 236 G N 3.598 112.335 108.800 -0.106 0.000 2.213 236 G HA2 -0.238 3.722 3.960 0.000 0.000 0.236 236 G HA3 -0.238 3.722 3.960 0.000 0.000 0.236 236 G C 0.375 175.038 174.900 -0.395 0.000 0.991 236 G CA 0.224 45.219 45.100 -0.176 0.000 0.629 236 G HN 1.227 nan 8.290 nan 0.000 0.517 237 S N -0.075 115.438 115.700 -0.312 0.000 2.624 237 S HA 0.748 5.218 4.470 0.000 0.000 0.263 237 S C -0.113 174.169 174.600 -0.529 0.000 1.287 237 S CA -0.455 57.525 58.200 -0.366 0.000 0.990 237 S CB 1.068 64.188 63.200 -0.133 0.000 0.950 237 S HN 0.466 nan 8.310 nan 0.000 0.561 238 F N 0.313 120.261 119.950 -0.003 0.000 2.421 238 F HA 0.670 5.198 4.527 0.000 0.000 0.337 238 F C 0.077 175.855 175.800 -0.036 0.000 1.105 238 F CA -0.898 57.087 58.000 -0.026 0.000 1.049 238 F CB 1.134 40.102 39.000 -0.053 0.000 1.139 238 F HN 0.403 nan 8.300 nan 0.000 0.479 239 L N 2.157 123.445 121.223 0.109 0.000 2.327 239 L HA 0.687 5.027 4.340 0.000 0.000 0.258 239 L C -0.715 176.137 176.870 -0.029 0.000 1.024 239 L CA -1.142 53.718 54.840 0.035 0.000 0.825 239 L CB 2.527 44.590 42.059 0.006 0.000 1.386 239 L HN 0.491 nan 8.230 nan 0.000 0.417 240 R N 1.379 121.827 120.500 -0.087 0.000 2.409 240 R HA 0.646 4.986 4.340 0.000 0.000 0.313 240 R C -1.549 174.518 176.300 -0.387 0.000 0.953 240 R CA -0.347 55.581 56.100 -0.286 0.000 0.849 240 R CB 1.133 31.203 30.300 -0.385 0.000 1.171 240 R HN 0.610 nan 8.270 nan 0.000 0.458 241 I N 5.778 126.127 120.570 -0.369 0.000 2.328 241 I HA 0.238 4.408 4.170 0.000 0.000 0.287 241 I C -0.724 175.189 176.117 -0.341 0.000 1.012 241 I CA -0.819 60.324 61.300 -0.262 0.000 1.195 241 I CB 0.822 38.713 38.000 -0.182 0.000 1.350 241 I HN 0.568 nan 8.210 nan 0.000 0.464 242 Y N 4.047 124.307 120.300 -0.067 0.000 2.319 242 Y HA 0.120 4.670 4.550 -0.000 0.000 0.328 242 Y C 1.447 177.316 175.900 -0.051 0.000 1.133 242 Y CA -0.044 58.015 58.100 -0.069 0.000 1.265 242 Y CB 1.164 39.566 38.460 -0.097 0.000 1.218 242 Y HN 0.650 nan 8.280 nan 0.000 0.508 243 S N 1.901 117.684 115.700 0.138 0.000 3.682 243 S HA -0.190 4.280 4.470 0.000 0.000 0.354 243 S C -0.363 174.373 174.600 0.227 0.000 1.034 243 S CA -0.301 58.016 58.200 0.196 0.000 1.084 243 S CB -1.091 62.210 63.200 0.168 0.000 0.903 243 S HN 0.552 nan 8.310 nan 0.000 0.470 244 L N 2.425 123.662 121.223 0.023 0.000 2.439 244 L HA 0.588 4.928 4.340 0.000 0.000 0.269 244 L C 0.021 177.033 176.870 0.238 0.000 1.179 244 L CA 0.373 55.227 54.840 0.023 0.000 0.828 244 L CB 0.735 42.634 42.059 -0.267 0.000 1.106 244 L HN 0.434 nan 8.230 nan 0.000 0.467 245 H N 1.910 121.038 119.070 0.096 0.000 2.505 245 H HA 0.534 5.090 4.556 0.000 0.000 0.338 245 H C -0.721 174.567 175.328 -0.066 0.000 1.057 245 H CA -0.212 55.779 56.048 -0.095 0.000 1.202 245 H CB 1.036 30.701 29.762 -0.162 0.000 1.466 245 H HN 0.813 nan 8.280 nan 0.000 0.499 246 T N 2.040 116.337 114.554 -0.428 0.000 2.902 246 T HA 0.474 4.824 4.350 0.000 0.000 0.283 246 T C -0.315 173.903 174.700 -0.802 0.000 1.009 246 T CA -1.072 60.657 62.100 -0.618 0.000 1.051 246 T CB 1.333 69.921 68.868 -0.467 0.000 0.999 246 T HN 0.582 nan 8.240 nan 0.000 0.474 247 K N 2.399 122.391 120.400 -0.680 0.000 2.615 247 K HA 0.442 4.762 4.320 0.000 0.000 0.249 247 K C -1.560 174.761 176.600 -0.464 0.000 0.977 247 K CA -0.946 55.020 56.287 -0.535 0.000 0.833 247 K CB 1.680 33.923 32.500 -0.430 0.000 1.208 247 K HN 0.585 nan 8.250 nan 0.000 0.443 248 L N 3.605 124.591 121.223 -0.394 0.000 2.319 248 L HA 0.305 4.645 4.340 0.000 0.000 0.280 248 L C -0.569 176.111 176.870 -0.317 0.000 1.099 248 L CA 0.401 54.998 54.840 -0.406 0.000 0.828 248 L CB 1.073 42.861 42.059 -0.451 0.000 1.150 248 L HN 0.627 nan 8.230 nan 0.000 0.442 249 Q N 2.130 121.760 119.800 -0.282 0.000 2.290 249 Q HA 0.422 4.762 4.340 0.000 0.000 0.259 249 Q C 0.268 176.171 176.000 -0.163 0.000 0.941 249 Q CA 0.415 56.109 55.803 -0.182 0.000 0.912 249 Q CB 1.603 30.270 28.738 -0.119 0.000 1.244 249 Q HN 0.740 nan 8.270 nan 0.000 0.441 250 S N 2.795 118.419 115.700 -0.126 0.000 2.603 250 S HA 0.401 4.871 4.470 0.000 0.000 0.232 250 S C -0.019 174.546 174.600 -0.058 0.000 1.016 250 S CA -0.447 57.691 58.200 -0.104 0.000 0.976 250 S CB 0.277 63.411 63.200 -0.109 0.000 0.921 250 S HN 0.551 nan 8.310 nan 0.000 0.516 251 M N 3.572 123.147 119.600 -0.042 0.000 2.271 251 M HA 0.498 4.978 4.480 0.000 0.000 0.285 251 M C -1.375 174.925 176.300 0.000 0.000 1.059 251 M CA -0.600 54.689 55.300 -0.018 0.000 0.940 251 M CB 1.801 34.390 32.600 -0.019 0.000 1.636 251 M HN 0.269 nan 8.290 nan 0.000 0.460 252 N N 1.736 120.444 118.700 0.013 0.000 2.405 252 N HA 0.350 5.090 4.740 0.000 0.000 0.269 252 N C 0.477 176.008 175.510 0.034 0.000 1.249 252 N CA 0.026 53.096 53.050 0.034 0.000 0.974 252 N CB 0.185 38.695 38.487 0.038 0.000 1.204 252 N HN 0.664 nan 8.380 nan 0.000 0.565 253 S N -1.680 114.048 115.700 0.047 0.000 2.469 253 S HA -0.118 4.352 4.470 0.000 0.000 0.238 253 S C 0.567 175.185 174.600 0.029 0.000 0.998 253 S CA 0.808 59.033 58.200 0.042 0.000 0.957 253 S CB -0.630 62.601 63.200 0.052 0.000 0.764 253 S HN 0.711 nan 8.310 nan 0.000 0.514 254 E N 1.042 121.257 120.200 0.025 0.000 2.451 254 E HA 0.247 4.597 4.350 0.000 0.000 0.194 254 E C -0.438 176.170 176.600 0.014 0.000 1.027 254 E CA -0.310 56.101 56.400 0.018 0.000 0.914 254 E CB -0.308 29.402 29.700 0.017 0.000 1.054 254 E HN 0.678 nan 8.360 nan 0.000 0.461 255 N N 1.422 120.130 118.700 0.013 0.000 2.776 255 N HA -0.204 4.536 4.740 0.000 0.000 0.249 255 N C -0.779 174.734 175.510 0.006 0.000 1.111 255 N CA 0.239 53.294 53.050 0.008 0.000 0.711 255 N CB -0.728 37.763 38.487 0.007 0.000 1.065 255 N HN 0.255 nan 8.380 nan 0.000 0.556 256 Q N 0.131 119.936 119.800 0.008 0.000 2.235 256 Q HA 0.385 4.725 4.340 0.000 0.000 0.256 256 Q C -0.274 175.728 176.000 0.002 0.000 0.951 256 Q CA -0.431 55.376 55.803 0.006 0.000 0.890 256 Q CB 1.558 30.302 28.738 0.010 0.000 1.279 256 Q HN 0.032 nan 8.270 nan 0.000 0.444 257 T N 3.494 118.048 114.554 -0.001 0.000 2.869 257 T HA 0.470 4.820 4.350 0.000 0.000 0.295 257 T C -0.215 174.482 174.700 -0.004 0.000 0.987 257 T CA -0.150 61.946 62.100 -0.007 0.000 1.109 257 T CB 0.249 69.112 68.868 -0.008 0.000 0.932 257 T HN 0.505 nan 8.240 nan 0.000 0.518 258 M N 2.138 121.730 119.600 -0.013 0.000 3.644 258 M HA 0.635 5.115 4.480 0.000 0.000 0.311 258 M C -2.213 174.065 176.300 -0.036 0.000 1.411 258 M CA -0.940 54.356 55.300 -0.007 0.000 0.878 258 M CB 0.934 33.538 32.600 0.008 0.000 1.848 258 M HN 0.287 nan 8.290 nan 0.000 0.502 259 L N 1.394 122.602 121.223 -0.026 0.000 2.476 259 L HA 0.868 5.208 4.340 0.000 0.000 0.269 259 L C -1.148 175.692 176.870 -0.050 0.000 0.965 259 L CA -0.318 54.463 54.840 -0.097 0.000 0.845 259 L CB 2.188 44.200 42.059 -0.080 0.000 1.259 259 L HN 1.038 nan 8.230 nan 0.000 0.403 260 S N 2.859 118.491 115.700 -0.112 0.000 2.541 260 S HA 0.702 5.172 4.470 0.000 0.000 0.271 260 S C -1.430 173.085 174.600 -0.142 0.000 1.133 260 S CA -0.783 57.405 58.200 -0.021 0.000 0.876 260 S CB 2.325 65.569 63.200 0.074 0.000 1.105 260 S HN 0.398 nan 8.310 nan 0.000 0.470 261 L N 2.237 123.412 121.223 -0.080 0.000 2.272 261 L HA 0.550 4.890 4.340 0.000 0.000 0.289 261 L C -0.220 176.350 176.870 -0.500 0.000 1.032 261 L CA 0.047 54.714 54.840 -0.289 0.000 0.810 261 L CB 0.863 42.839 42.059 -0.139 0.000 1.205 261 L HN 0.849 nan 8.230 nan 0.000 0.422 262 E N 4.275 123.949 120.200 -0.877 0.000 2.248 262 E HA 0.418 4.768 4.350 0.000 0.000 0.272 262 E C -1.427 174.420 176.600 -1.255 0.000 1.008 262 E CA -0.420 55.017 56.400 -1.605 0.000 0.856 262 E CB 1.433 30.107 29.700 -1.711 0.000 1.120 262 E HN 0.349 nan 8.360 nan 0.000 0.397 263 F N 1.363 120.892 119.950 -0.701 0.000 2.507 263 F HA 0.299 4.826 4.527 -0.000 0.000 0.328 263 F C 0.049 175.731 175.800 -0.196 0.000 1.136 263 F CA -0.686 57.205 58.000 -0.182 0.000 0.930 263 F CB 1.285 40.324 39.000 0.066 0.000 1.166 263 F HN 0.305 nan 8.300 nan 0.000 0.436 264 H N 3.970 123.087 119.070 0.078 0.000 2.600 264 H HA 0.423 4.979 4.556 -0.000 0.000 0.357 264 H C -1.293 174.003 175.328 -0.053 0.000 1.106 264 H CA -0.943 55.142 56.048 0.062 0.000 1.193 264 H CB 3.161 32.797 29.762 -0.211 0.000 1.594 264 H HN 0.451 nan 8.280 nan 0.000 0.526 265 L N 5.129 126.455 121.223 0.171 0.000 2.335 265 L HA 0.189 4.529 4.340 0.000 0.000 0.268 265 L C -0.134 176.890 176.870 0.257 0.000 1.037 265 L CA -0.449 54.436 54.840 0.073 0.000 0.895 265 L CB -0.315 41.710 42.059 -0.057 0.000 1.266 265 L HN 0.582 nan 8.230 nan 0.000 0.439 266 H N 2.222 121.528 119.070 0.394 0.000 2.852 266 H HA 0.208 4.763 4.556 -0.000 0.000 0.362 266 H C 0.675 176.251 175.328 0.413 0.000 1.122 266 H CA 0.518 56.764 56.048 0.331 0.000 1.419 266 H CB 0.630 30.479 29.762 0.145 0.000 1.401 266 H HN 0.755 nan 8.280 nan 0.000 0.609 267 G N -0.016 109.048 108.800 0.439 0.000 2.559 267 G HA2 0.378 4.339 3.960 0.000 0.000 0.235 267 G HA3 0.378 4.339 3.960 0.000 0.000 0.235 267 G C 0.393 175.393 174.900 0.166 0.000 1.266 267 G CA 0.444 45.700 45.100 0.260 0.000 0.847 267 G HN 0.904 nan 8.290 nan 0.000 0.583 268 G N -0.449 108.358 108.800 0.012 0.000 2.592 268 G HA2 0.259 4.219 3.960 0.000 0.000 0.684 268 G HA3 0.259 4.219 3.960 0.000 0.000 0.684 268 G C 0.460 175.355 174.900 -0.010 0.000 1.291 268 G CA 0.574 45.669 45.100 -0.008 0.000 0.891 268 G HN 1.816 nan 8.290 nan 0.000 0.544 269 T N -2.615 111.889 114.554 -0.084 0.000 3.043 269 T HA 0.549 4.899 4.350 0.000 0.000 0.272 269 T C 1.016 175.714 174.700 -0.003 0.000 0.990 269 T CA 1.022 63.042 62.100 -0.133 0.000 0.897 269 T CB 0.280 68.823 68.868 -0.541 0.000 1.111 269 T HN 1.153 nan 8.240 nan 0.000 0.529 270 S N 1.683 117.410 115.700 0.045 0.000 2.558 270 S HA 0.207 4.677 4.470 0.000 0.000 0.287 270 S C -0.050 174.672 174.600 0.204 0.000 1.321 270 S CA -0.039 58.215 58.200 0.090 0.000 1.048 270 S CB -0.395 62.861 63.200 0.094 0.000 0.844 270 S HN 0.546 nan 8.310 nan 0.000 0.512 271 Y N 0.300 120.644 120.300 0.073 0.000 4.538 271 Y HA -0.310 4.240 4.550 -0.000 0.000 0.225 271 Y C 1.435 177.454 175.900 0.198 0.000 1.074 271 Y CA 1.379 59.579 58.100 0.167 0.000 1.942 271 Y CB -1.640 36.788 38.460 -0.054 0.000 1.618 271 Y HN 1.196 nan 8.280 nan 0.000 0.642 272 G N -0.267 108.650 108.800 0.194 0.000 2.159 272 G HA2 -0.363 3.597 3.960 0.000 0.000 0.256 272 G HA3 -0.363 3.597 3.960 0.000 0.000 0.256 272 G C 0.336 175.197 174.900 -0.064 0.000 0.977 272 G CA -0.053 44.944 45.100 -0.172 0.000 0.652 272 G HN 0.456 nan 8.290 nan 0.000 0.531 273 R N 0.513 121.059 120.500 0.077 0.000 2.485 273 R HA 0.384 4.724 4.340 0.000 0.000 0.304 273 R C 0.904 177.277 176.300 0.122 0.000 0.934 273 R CA 1.444 57.608 56.100 0.107 0.000 1.102 273 R CB 0.122 30.520 30.300 0.163 0.000 0.906 273 R HN 0.979 nan 8.270 nan 0.000 0.407 274 G N 2.230 111.087 108.800 0.096 0.000 2.321 274 G HA2 0.400 4.360 3.960 0.000 0.000 0.296 274 G HA3 0.400 4.360 3.960 0.000 0.000 0.296 274 G C -1.492 173.541 174.900 0.221 0.000 1.287 274 G CA -0.879 44.322 45.100 0.168 0.000 0.846 274 G HN 0.398 nan 8.290 nan 0.000 0.508 275 I N 0.053 120.777 120.570 0.257 0.000 2.569 275 I HA 0.614 4.784 4.170 0.000 0.000 0.290 275 I C -0.315 175.988 176.117 0.309 0.000 1.088 275 I CA -0.764 60.672 61.300 0.226 0.000 1.047 275 I CB 2.621 40.682 38.000 0.102 0.000 1.237 275 I HN 0.554 nan 8.210 nan 0.000 0.421 276 R N 4.763 125.470 120.500 0.347 0.000 2.561 276 R HA 0.655 4.995 4.340 0.000 0.000 0.297 276 R C -1.647 174.799 176.300 0.243 0.000 0.969 276 R CA -0.520 55.811 56.100 0.386 0.000 0.879 276 R CB 1.993 32.650 30.300 0.594 0.000 1.178 276 R HN 0.422 nan 8.270 nan 0.000 0.445 277 V N 6.128 126.158 119.914 0.194 0.000 2.555 277 V HA 0.200 4.320 4.120 0.000 0.000 0.286 277 V C 0.223 176.400 176.094 0.137 0.000 1.044 277 V CA -0.273 62.099 62.300 0.120 0.000 1.026 277 V CB 1.023 32.883 31.823 0.062 0.000 0.981 277 V HN 0.633 nan 8.190 nan 0.000 0.480 278 L N 8.427 129.690 121.223 0.068 0.000 2.265 278 L HA 0.433 4.773 4.340 0.000 0.000 0.288 278 L C -1.904 174.970 176.870 0.008 0.000 1.058 278 L CA -1.592 53.208 54.840 -0.066 0.000 0.809 278 L CB 1.567 43.547 42.059 -0.131 0.000 1.179 278 L HN 0.465 nan 8.230 nan 0.000 0.429 279 P HA 0.099 nan 4.420 nan 0.000 0.274 279 P C -0.157 177.136 177.300 -0.012 0.000 1.246 279 P CA -0.423 62.693 63.100 0.028 0.000 0.795 279 P CB 0.959 32.688 31.700 0.048 0.000 1.006 280 E N 0.007 120.223 120.200 0.027 0.000 2.472 280 E HA -0.080 4.270 4.350 0.000 0.000 0.200 280 E C 1.405 177.969 176.600 -0.061 0.000 1.046 280 E CA 0.862 57.246 56.400 -0.026 0.000 0.871 280 E CB -0.159 29.561 29.700 0.034 0.000 0.806 280 E HN 0.469 nan 8.360 nan 0.000 0.533 281 S N 0.366 116.042 115.700 -0.041 0.000 2.593 281 S HA -0.023 4.447 4.470 0.000 0.000 0.217 281 S C 0.764 175.329 174.600 -0.060 0.000 0.966 281 S CA -0.376 57.803 58.200 -0.035 0.000 0.914 281 S CB -0.038 63.160 63.200 -0.005 0.000 0.776 281 S HN 0.091 nan 8.310 nan 0.000 0.523 282 N N 2.413 121.043 118.700 -0.116 0.000 2.497 282 N HA 0.076 4.816 4.740 0.000 0.000 0.271 282 N C 1.228 176.650 175.510 -0.147 0.000 1.142 282 N CA 0.658 53.609 53.050 -0.165 0.000 0.965 282 N CB 1.571 39.867 38.487 -0.318 0.000 1.077 282 N HN 0.370 nan 8.380 nan 0.000 0.462 283 S N 2.802 118.441 115.700 -0.101 0.000 2.382 283 S HA -0.143 4.327 4.470 0.000 0.000 0.228 283 S C 0.944 175.475 174.600 -0.114 0.000 1.027 283 S CA 0.960 59.108 58.200 -0.086 0.000 0.991 283 S CB -0.011 63.163 63.200 -0.044 0.000 0.823 283 S HN 0.594 nan 8.310 nan 0.000 0.469 284 D N 1.307 121.631 120.400 -0.127 0.000 2.219 284 D HA 0.008 4.648 4.640 0.000 0.000 0.205 284 D C 2.005 178.185 176.300 -0.201 0.000 0.970 284 D CA 0.749 54.669 54.000 -0.133 0.000 0.851 284 D CB -0.280 40.453 40.800 -0.112 0.000 0.943 284 D HN 0.376 nan 8.370 nan 0.000 0.488 285 V N 1.388 121.140 119.914 -0.270 0.000 2.453 285 V HA -0.159 3.961 4.120 0.000 0.000 0.247 285 V C 1.913 177.762 176.094 -0.409 0.000 1.048 285 V CA 1.334 63.366 62.300 -0.447 0.000 1.049 285 V CB -0.257 31.236 31.823 -0.549 0.000 0.672 285 V HN 0.068 nan 8.190 nan 0.000 0.457 286 D N -0.282 119.959 120.400 -0.265 0.000 2.117 286 D HA -0.220 4.420 4.640 0.000 0.000 0.197 286 D C 2.148 178.345 176.300 -0.172 0.000 0.987 286 D CA 1.486 55.367 54.000 -0.198 0.000 0.829 286 D CB -0.121 40.602 40.800 -0.128 0.000 0.961 286 D HN 0.516 nan 8.370 nan 0.000 0.460 287 Q N 0.227 119.934 119.800 -0.155 0.000 2.050 287 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 287 Q C 2.358 178.266 176.000 -0.153 0.000 0.980 287 Q CA 0.832 56.559 55.803 -0.125 0.000 0.840 287 Q CB -0.184 28.493 28.738 -0.101 0.000 0.898 287 Q HN 0.180 nan 8.270 nan 0.000 0.424 288 L N 1.440 122.544 121.223 -0.199 0.000 2.012 288 L HA -0.208 4.132 4.340 0.000 0.000 0.210 288 L C 2.065 178.798 176.870 -0.228 0.000 1.073 288 L CA 1.974 56.682 54.840 -0.220 0.000 0.748 288 L CB -0.416 41.493 42.059 -0.250 0.000 0.891 288 L HN 0.099 nan 8.230 nan 0.000 0.431 289 K N -0.653 119.595 120.400 -0.253 0.000 2.113 289 K HA -0.189 4.131 4.320 0.000 0.000 0.208 289 K C 2.029 178.565 176.600 -0.107 0.000 1.047 289 K CA 1.468 57.658 56.287 -0.161 0.000 0.928 289 K CB -0.173 32.230 32.500 -0.163 0.000 0.716 289 K HN 0.236 nan 8.250 nan 0.000 0.446 290 K N 0.967 121.301 120.400 -0.109 0.000 2.097 290 K HA -0.109 4.211 4.320 0.000 0.000 0.205 290 K C 1.559 178.109 176.600 -0.084 0.000 1.050 290 K CA 1.249 57.491 56.287 -0.075 0.000 0.938 290 K CB -0.241 32.219 32.500 -0.067 0.000 0.718 290 K HN 0.191 nan 8.250 nan 0.000 0.442 291 D N 0.975 121.301 120.400 -0.123 0.000 2.144 291 D HA -0.072 4.568 4.640 0.000 0.000 0.200 291 D C 2.074 178.261 176.300 -0.189 0.000 0.978 291 D CA 0.671 54.588 54.000 -0.139 0.000 0.833 291 D CB -0.092 40.610 40.800 -0.163 0.000 0.961 291 D HN 0.112 nan 8.370 nan 0.000 0.470 292 L N 0.647 121.705 121.223 -0.276 0.000 2.056 292 L HA -0.108 4.232 4.340 0.000 0.000 0.207 292 L C 2.476 179.324 176.870 -0.036 0.000 1.078 292 L CA 1.000 55.601 54.840 -0.399 0.000 0.749 292 L CB -0.407 41.387 42.059 -0.441 0.000 0.901 292 L HN 0.022 nan 8.230 nan 0.000 0.433 293 E N -0.067 120.134 120.200 0.002 0.000 2.077 293 E HA -0.248 4.102 4.350 0.000 0.000 0.193 293 E C 2.367 179.003 176.600 0.061 0.000 0.989 293 E CA 1.493 57.930 56.400 0.061 0.000 0.800 293 E CB 0.071 29.788 29.700 0.030 0.000 0.746 293 E HN 0.298 nan 8.360 nan 0.000 0.452 294 S N -0.366 115.347 115.700 0.021 0.000 2.356 294 S HA -0.142 4.328 4.470 0.000 0.000 0.223 294 S C 2.010 176.644 174.600 0.056 0.000 1.032 294 S CA 1.294 59.509 58.200 0.025 0.000 1.005 294 S CB -0.244 62.954 63.200 -0.003 0.000 0.867 294 S HN 0.415 nan 8.310 nan 0.000 0.449 295 A N 1.866 124.727 122.820 0.068 0.000 1.898 295 A HA -0.071 4.249 4.320 0.000 0.000 0.216 295 A C 2.124 179.840 177.584 0.219 0.000 1.181 295 A CA 1.550 53.670 52.037 0.139 0.000 0.620 295 A CB -0.922 18.178 19.000 0.166 0.000 0.819 295 A HN 0.601 nan 8.150 nan 0.000 0.442 296 N N 0.195 119.067 118.700 0.286 0.000 2.120 296 N HA -0.090 4.650 4.740 0.000 0.000 0.188 296 N C 1.657 177.264 175.510 0.161 0.000 1.024 296 N CA 1.271 54.495 53.050 0.289 0.000 0.852 296 N CB -0.374 38.318 38.487 0.341 0.000 1.003 296 N HN 0.516 nan 8.380 nan 0.000 0.424 297 L N 0.001 121.295 121.223 0.118 0.000 2.187 297 L HA -0.099 4.241 4.340 0.000 0.000 0.213 297 L C 0.273 177.183 176.870 0.067 0.000 1.100 297 L CA 0.885 55.771 54.840 0.076 0.000 0.765 297 L CB -0.212 41.881 42.059 0.056 0.000 0.904 297 L HN 0.021 nan 8.230 nan 0.000 0.437 298 T N 0.414 115.014 114.554 0.077 0.000 3.332 298 T HA 0.689 5.039 4.350 0.000 0.000 0.385 298 T C -0.186 174.556 174.700 0.071 0.000 1.695 298 T CA -0.034 62.103 62.100 0.061 0.000 1.397 298 T CB 0.741 69.639 68.868 0.050 0.000 1.100 298 T HN 0.303 nan 8.240 nan 0.000 0.669 299 A N 0.000 122.859 122.820 0.066 0.000 2.254 299 A HA 0.000 4.320 4.320 0.000 0.000 0.244 299 A CA 0.000 52.070 52.037 0.055 0.000 0.836 299 A CB 0.000 19.045 19.000 0.075 0.000 0.831 299 A HN 0.000 nan 8.150 nan 0.000 0.486