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 1kkr_1_B DATA FIRST_RESID 2 DATA SEQUENCE KIKQALFTAG YSSFYFDDQQ AIKNGAGHDG FIYTGDPVTP GFTSVRQAGE DATA SEQUENCE CVSVQLILEN GAVAVGDCAA VQYSGAGGRD PLFLAEHFIP FLNDHIKPLL DATA SEQUENCE EGRDVDAFLP NARFFDKLRI DGNLLHTAVR YGLSQALLDA TALASGRLKT DATA SEQUENCE EVVcDEWQLP cVPEAIPLFG QSGDDRYIAV DKXILKGVDV LPHALINNVE DATA SEQUENCE EKLGFKGEKL REYVRWLSDR ILSLRSSPRY HPTLHIDVYG TIGLIFDXDP DATA SEQUENCE VRCAEYIASL EKEAQGLPLY IEGPVDAGNK PDQIRXLTAI TKELTRLGSG DATA SEQUENCE VKIVADEWCN TYQDIVDFTD AGSCHXVQIK TPDLGGIHNI VDAVLYCNKH DATA SEQUENCE GXEAYQGGTC NETEISARTC VHVALAARPX RXLIKPGXGF DEGLNIVFNE DATA SEQUENCE XNRTIALLQT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.605 176.600 0.009 0.000 0.988 2 K CA 0.000 56.292 56.287 0.009 0.000 0.838 2 K CB 0.000 32.503 32.500 0.005 0.000 1.064 3 I N 2.080 122.658 120.570 0.014 0.000 2.428 3 I HA 0.124 4.294 4.170 0.000 0.000 0.289 3 I C 1.298 177.417 176.117 0.002 0.000 1.019 3 I CA 0.076 61.380 61.300 0.008 0.000 1.351 3 I CB 1.102 39.114 38.000 0.020 0.000 1.412 3 I HN 0.672 nan 8.210 nan 0.000 0.513 4 K N 4.587 124.982 120.400 -0.009 0.000 2.262 4 K HA 0.199 4.519 4.320 0.000 0.000 0.200 4 K C 0.425 177.015 176.600 -0.017 0.000 1.058 4 K CA 0.428 56.708 56.287 -0.011 0.000 0.974 4 K CB 0.624 33.115 32.500 -0.014 0.000 0.910 4 K HN 0.661 nan 8.250 nan 0.000 0.484 5 Q N -0.213 119.567 119.800 -0.033 0.000 2.340 5 Q HA 0.527 4.867 4.340 0.000 0.000 0.276 5 Q C -2.137 173.803 176.000 -0.100 0.000 1.048 5 Q CA -0.779 54.993 55.803 -0.052 0.000 0.832 5 Q CB 2.447 31.154 28.738 -0.052 0.000 1.373 5 Q HN 0.268 nan 8.270 nan 0.000 0.409 6 A N 4.117 126.850 122.820 -0.146 0.000 2.330 6 A HA 0.749 5.069 4.320 0.000 0.000 0.313 6 A C -1.354 175.897 177.584 -0.555 0.000 1.124 6 A CA -0.523 51.317 52.037 -0.328 0.000 0.774 6 A CB 0.668 19.508 19.000 -0.267 0.000 1.198 6 A HN 0.648 nan 8.150 nan 0.000 0.465 7 L N 1.606 122.446 121.223 -0.637 0.000 2.342 7 L HA 0.699 5.039 4.340 0.000 0.000 0.271 7 L C -1.384 175.043 176.870 -0.739 0.000 1.008 7 L CA -0.526 53.995 54.840 -0.532 0.000 0.818 7 L CB 1.878 43.799 42.059 -0.230 0.000 1.296 7 L HN 0.662 nan 8.230 nan 0.000 0.427 8 F N 0.151 120.116 119.950 0.024 0.000 2.507 8 F HA 0.526 5.053 4.527 0.000 0.000 0.328 8 F C 0.235 176.049 175.800 0.024 0.000 1.136 8 F CA -0.747 57.275 58.000 0.037 0.000 0.930 8 F CB 2.249 41.287 39.000 0.064 0.000 1.166 8 F HN 0.330 nan 8.300 nan 0.000 0.436 9 T N -0.080 114.570 114.554 0.161 0.000 2.861 9 T HA 0.851 5.201 4.350 0.000 0.000 0.287 9 T C -0.269 174.470 174.700 0.065 0.000 1.003 9 T CA -0.956 61.195 62.100 0.084 0.000 0.977 9 T CB 1.726 70.616 68.868 0.036 0.000 0.996 9 T HN 0.799 nan 8.240 nan 0.000 0.448 10 A N 1.903 124.736 122.820 0.022 0.000 2.445 10 A HA 0.771 5.091 4.320 0.000 0.000 0.242 10 A C 0.806 178.346 177.584 -0.073 0.000 1.075 10 A CA 0.188 52.204 52.037 -0.034 0.000 0.777 10 A CB -0.280 18.672 19.000 -0.079 0.000 1.013 10 A HN 1.573 nan 8.150 nan 0.000 0.493 11 G N -0.539 108.192 108.800 -0.115 0.000 2.663 11 G HA2 0.538 4.498 3.960 0.000 0.000 0.299 11 G HA3 0.538 4.498 3.960 0.000 0.000 0.299 11 G C -1.765 172.977 174.900 -0.262 0.000 1.372 11 G CA -0.543 44.464 45.100 -0.157 0.000 0.781 11 G HN 0.504 nan 8.290 nan 0.000 0.491 12 Y N 0.980 121.269 120.300 -0.018 0.000 2.360 12 Y HA 0.558 5.108 4.550 0.000 0.000 0.337 12 Y C 1.176 177.032 175.900 -0.073 0.000 1.039 12 Y CA -0.431 57.630 58.100 -0.065 0.000 1.109 12 Y CB 2.021 40.429 38.460 -0.086 0.000 1.201 12 Y HN 0.668 nan 8.280 nan 0.000 0.458 13 S N -0.105 115.618 115.700 0.037 0.000 2.671 13 S HA 0.274 4.744 4.470 0.000 0.000 0.272 13 S C 0.590 175.159 174.600 -0.051 0.000 1.174 13 S CA -0.736 57.454 58.200 -0.016 0.000 1.004 13 S CB 1.030 64.190 63.200 -0.065 0.000 1.077 13 S HN 0.523 nan 8.310 nan 0.000 0.553 14 S N -0.059 115.626 115.700 -0.025 0.000 2.660 14 S HA 0.400 4.870 4.470 0.000 0.000 0.227 14 S C -0.726 173.940 174.600 0.111 0.000 0.948 14 S CA -0.255 57.952 58.200 0.012 0.000 0.948 14 S CB -0.877 62.344 63.200 0.035 0.000 0.779 14 S HN 0.560 nan 8.310 nan 0.000 0.487 15 F N -0.678 119.118 119.950 -0.257 0.000 4.061 15 F HA 0.531 5.058 4.527 0.000 0.000 0.317 15 F C -1.719 173.656 175.800 -0.709 0.000 1.288 15 F CA -1.481 56.375 58.000 -0.239 0.000 0.922 15 F CB 0.727 39.729 39.000 0.003 0.000 1.794 15 F HN -0.076 nan 8.300 nan 0.000 0.495 16 Y N -0.168 119.928 120.300 -0.340 0.000 2.581 16 Y HA 0.554 5.104 4.550 0.000 0.000 0.345 16 Y C -1.172 174.638 175.900 -0.150 0.000 1.036 16 Y CA -1.209 56.700 58.100 -0.319 0.000 1.042 16 Y CB 1.302 39.525 38.460 -0.395 0.000 1.289 16 Y HN 0.065 nan 8.280 nan 0.000 0.471 17 F N 1.449 121.516 119.950 0.194 0.000 2.399 17 F HA 0.412 4.939 4.527 0.000 0.000 0.334 17 F C -0.284 175.705 175.800 0.314 0.000 1.097 17 F CA -0.947 57.178 58.000 0.209 0.000 1.076 17 F CB 0.971 40.052 39.000 0.135 0.000 1.162 17 F HN 0.317 nan 8.300 nan 0.000 0.495 18 D N 1.225 121.900 120.400 0.457 0.000 2.629 18 D HA 0.086 4.726 4.640 0.000 0.000 0.250 18 D C -0.995 175.501 176.300 0.327 0.000 1.126 18 D CA -0.473 53.724 54.000 0.328 0.000 0.852 18 D CB 1.762 42.644 40.800 0.135 0.000 1.335 18 D HN 0.336 nan 8.370 nan 0.000 0.518 19 D N 2.024 122.287 120.400 -0.229 0.000 2.398 19 D HA 0.107 4.747 4.640 0.000 0.000 0.250 19 D C -0.245 175.917 176.300 -0.230 0.000 1.287 19 D CA 0.245 53.932 54.000 -0.521 0.000 0.992 19 D CB -0.061 40.180 40.800 -0.930 0.000 1.071 19 D HN 0.406 nan 8.370 nan 0.000 0.514 20 Q N 2.512 122.242 119.800 -0.117 0.000 2.348 20 Q HA 0.522 4.862 4.340 0.000 0.000 0.251 20 Q C 0.676 176.511 176.000 -0.276 0.000 1.113 20 Q CA 0.141 55.717 55.803 -0.379 0.000 0.902 20 Q CB -0.317 27.874 28.738 -0.912 0.000 1.333 20 Q HN 0.921 nan 8.270 nan 0.000 0.457 21 Q N -0.888 118.763 119.800 -0.249 0.000 2.011 21 Q HA 0.408 4.748 4.340 0.000 0.000 0.266 21 Q C 0.148 176.041 176.000 -0.179 0.000 0.903 21 Q CA 1.122 56.816 55.803 -0.182 0.000 0.459 21 Q CB -2.364 26.292 28.738 -0.138 0.000 0.735 21 Q HN 2.590 nan 8.270 nan 0.000 0.324 22 A N -0.953 121.743 122.820 -0.208 0.000 1.608 22 A HA 0.483 4.803 4.320 0.000 0.000 0.188 22 A C 1.502 178.937 177.584 -0.249 0.000 2.043 22 A CA 1.035 52.946 52.037 -0.210 0.000 1.646 22 A CB -0.184 18.660 19.000 -0.259 0.000 1.588 22 A HN 1.055 nan 8.150 nan 0.000 0.277 23 I N 0.729 121.097 120.570 -0.336 0.000 2.558 23 I HA 0.064 4.234 4.170 0.000 0.000 0.229 23 I C 2.879 178.854 176.117 -0.237 0.000 1.060 23 I CA 1.230 62.274 61.300 -0.426 0.000 1.396 23 I CB -0.414 37.249 38.000 -0.563 0.000 1.207 23 I HN 0.301 nan 8.210 nan 0.000 0.423 24 K N 0.995 121.269 120.400 -0.209 0.000 2.385 24 K HA -0.269 4.051 4.320 0.000 0.000 0.202 24 K C 1.415 177.954 176.600 -0.102 0.000 1.044 24 K CA 2.352 58.556 56.287 -0.138 0.000 0.933 24 K CB -1.757 30.659 32.500 -0.140 0.000 0.744 24 K HN 0.577 nan 8.250 nan 0.000 0.479 25 N N -1.844 116.787 118.700 -0.114 0.000 2.124 25 N HA 0.070 4.810 4.740 0.000 0.000 0.188 25 N C 1.359 176.832 175.510 -0.061 0.000 1.045 25 N CA 1.068 54.069 53.050 -0.081 0.000 0.846 25 N CB 0.284 38.718 38.487 -0.088 0.000 1.020 25 N HN 0.542 nan 8.380 nan 0.000 0.432 26 G N -0.500 108.259 108.800 -0.069 0.000 4.718 26 G HA2 0.186 4.146 3.960 0.000 0.000 0.221 26 G HA3 0.186 4.146 3.960 0.000 0.000 0.221 26 G C -0.417 174.469 174.900 -0.023 0.000 0.720 26 G CA -0.100 44.979 45.100 -0.035 0.000 1.094 26 G HN 0.429 nan 8.290 nan 0.000 0.760 27 A N 0.663 123.448 122.820 -0.058 0.000 2.584 27 A HA 0.536 4.856 4.320 0.000 0.000 0.239 27 A C 1.280 178.921 177.584 0.096 0.000 1.043 27 A CA 1.030 53.056 52.037 -0.017 0.000 0.756 27 A CB 0.165 19.083 19.000 -0.137 0.000 0.963 27 A HN 1.433 nan 8.150 nan 0.000 0.511 28 G N 0.630 109.490 108.800 0.100 0.000 2.606 28 G HA2 0.440 4.400 3.960 0.000 0.000 0.252 28 G HA3 0.440 4.400 3.960 0.000 0.000 0.252 28 G C -0.264 174.722 174.900 0.143 0.000 1.206 28 G CA -0.194 44.971 45.100 0.108 0.000 0.861 28 G HN 0.843 nan 8.290 nan 0.000 0.561 29 H N -0.331 118.734 119.070 -0.008 0.000 2.489 29 H HA 0.481 5.037 4.556 0.000 0.000 0.343 29 H C -1.329 173.940 175.328 -0.098 0.000 1.086 29 H CA -1.012 54.951 56.048 -0.142 0.000 1.198 29 H CB 2.108 31.763 29.762 -0.179 0.000 1.490 29 H HN 0.442 nan 8.280 nan 0.000 0.504 30 D N 2.870 123.293 120.400 0.038 0.000 2.358 30 D HA 0.374 5.014 4.640 0.000 0.000 0.253 30 D C 0.986 177.223 176.300 -0.106 0.000 1.288 30 D CA 0.679 54.653 54.000 -0.043 0.000 0.950 30 D CB 0.294 41.095 40.800 0.002 0.000 1.197 30 D HN 0.891 nan 8.370 nan 0.000 0.550 31 G N 3.443 112.128 108.800 -0.192 0.000 2.557 31 G HA2 -0.348 3.612 3.960 0.000 0.000 0.292 31 G HA3 -0.348 3.612 3.960 0.000 0.000 0.292 31 G C 0.513 175.287 174.900 -0.210 0.000 1.162 31 G CA 0.327 45.334 45.100 -0.154 0.000 0.964 31 G HN 0.582 nan 8.290 nan 0.000 0.541 32 F N 3.538 123.350 119.950 -0.230 0.000 2.713 32 F HA 0.625 5.152 4.527 0.000 0.000 0.294 32 F C 0.928 176.654 175.800 -0.122 0.000 1.152 32 F CA 0.075 57.952 58.000 -0.204 0.000 1.385 32 F CB -0.274 38.606 39.000 -0.200 0.000 0.981 32 F HN 0.631 nan 8.300 nan 0.000 0.514 33 I N -3.634 116.854 120.570 -0.137 0.000 3.458 33 I HA 0.479 4.649 4.170 0.000 0.000 0.316 33 I C -1.897 174.061 176.117 -0.264 0.000 1.202 33 I CA -1.164 59.998 61.300 -0.229 0.000 0.929 33 I CB 1.762 39.739 38.000 -0.039 0.000 1.340 33 I HN -0.266 nan 8.210 nan 0.000 0.481 34 Y N 0.576 120.847 120.300 -0.048 0.000 2.409 34 Y HA 0.563 5.113 4.550 0.000 0.000 0.339 34 Y C 0.364 176.254 175.900 -0.016 0.000 1.033 34 Y CA -0.480 57.576 58.100 -0.075 0.000 1.094 34 Y CB 2.139 40.508 38.460 -0.152 0.000 1.210 34 Y HN 0.589 nan 8.280 nan 0.000 0.456 35 T N -0.380 114.266 114.554 0.153 0.000 2.909 35 T HA 0.703 5.053 4.350 0.000 0.000 0.286 35 T C 0.736 175.479 174.700 0.072 0.000 1.002 35 T CA 0.038 62.194 62.100 0.093 0.000 1.074 35 T CB 1.399 70.308 68.868 0.069 0.000 0.984 35 T HN 1.167 nan 8.240 nan 0.000 0.495 36 G N 1.019 109.850 108.800 0.052 0.000 2.848 36 G HA2 0.149 4.109 3.960 0.000 0.000 0.246 36 G HA3 0.149 4.109 3.960 0.000 0.000 0.246 36 G C -0.314 174.597 174.900 0.018 0.000 1.374 36 G CA 0.260 45.378 45.100 0.030 0.000 0.982 36 G HN 1.379 nan 8.290 nan 0.000 0.563 37 D N 3.339 123.736 120.400 -0.006 0.000 2.425 37 D HA 0.748 5.388 4.640 0.000 0.000 0.240 37 D C -1.880 174.384 176.300 -0.061 0.000 1.080 37 D CA -0.616 53.372 54.000 -0.020 0.000 0.836 37 D CB 1.735 42.524 40.800 -0.019 0.000 1.125 37 D HN 0.550 nan 8.370 nan 0.000 0.525 38 P HA 0.206 nan 4.420 nan 0.000 0.275 38 P C 1.070 178.292 177.300 -0.130 0.000 1.228 38 P CA -0.278 62.722 63.100 -0.167 0.000 0.786 38 P CB 1.859 33.454 31.700 -0.174 0.000 0.927 39 V N -0.805 119.004 119.914 -0.175 0.000 3.125 39 V HA 0.087 4.207 4.120 0.000 0.000 0.249 39 V C 0.894 176.941 176.094 -0.079 0.000 1.113 39 V CA 0.789 63.024 62.300 -0.108 0.000 1.106 39 V CB -1.273 30.482 31.823 -0.114 0.000 0.768 39 V HN 0.422 nan 8.190 nan 0.000 0.468 40 T N 3.770 118.239 114.554 -0.140 0.000 2.897 40 T HA 0.428 4.778 4.350 0.000 0.000 0.294 40 T C -2.476 172.347 174.700 0.205 0.000 1.004 40 T CA -0.644 61.456 62.100 0.000 0.000 1.106 40 T CB 1.122 69.944 68.868 -0.076 0.000 0.949 40 T HN 0.311 nan 8.240 nan 0.000 0.520 41 P HA 0.353 nan 4.420 nan 0.000 0.276 41 P C 1.022 178.430 177.300 0.180 0.000 1.230 41 P CA 0.244 63.438 63.100 0.155 0.000 0.776 41 P CB 0.692 32.438 31.700 0.077 0.000 0.888 42 G N 2.576 111.448 108.800 0.119 0.000 2.490 42 G HA2 -0.270 3.690 3.960 0.000 0.000 0.214 42 G HA3 -0.270 3.690 3.960 0.000 0.000 0.214 42 G C 0.094 175.006 174.900 0.020 0.000 1.151 42 G CA -0.552 44.557 45.100 0.015 0.000 0.684 42 G HN 0.422 nan 8.290 nan 0.000 0.518 43 F N 2.278 122.231 119.950 0.005 0.000 2.232 43 F HA 0.149 4.676 4.527 0.000 0.000 0.421 43 F C 1.960 177.785 175.800 0.042 0.000 0.928 43 F CA 1.666 59.687 58.000 0.034 0.000 1.008 43 F CB 0.450 39.470 39.000 0.033 0.000 0.821 43 F HN 0.170 nan 8.300 nan 0.000 0.504 44 T N 0.996 115.680 114.554 0.216 0.000 3.067 44 T HA 0.072 4.422 4.350 0.000 0.000 0.261 44 T C 0.683 175.497 174.700 0.190 0.000 1.110 44 T CA 1.000 63.201 62.100 0.168 0.000 1.113 44 T CB 0.035 68.973 68.868 0.117 0.000 0.917 44 T HN 0.446 nan 8.240 nan 0.000 0.499 45 S N -1.293 114.570 115.700 0.273 0.000 2.651 45 S HA 0.468 4.938 4.470 0.000 0.000 0.279 45 S C 0.820 175.559 174.600 0.232 0.000 1.148 45 S CA -0.750 57.580 58.200 0.217 0.000 0.837 45 S CB 1.922 65.244 63.200 0.203 0.000 1.138 45 S HN -0.067 nan 8.310 nan 0.000 0.478 46 V N 0.878 120.858 119.914 0.110 0.000 2.667 46 V HA 0.087 4.207 4.120 0.000 0.000 0.252 46 V C 1.015 177.164 176.094 0.092 0.000 1.065 46 V CA 1.484 63.767 62.300 -0.029 0.000 1.083 46 V CB -0.482 31.300 31.823 -0.069 0.000 0.692 46 V HN 0.629 nan 8.190 nan 0.000 0.468 47 R N 0.469 121.104 120.500 0.225 0.000 2.575 47 R HA 0.548 4.888 4.340 0.000 0.000 0.293 47 R C -1.146 175.337 176.300 0.304 0.000 0.983 47 R CA -0.426 55.836 56.100 0.269 0.000 0.887 47 R CB 1.599 31.977 30.300 0.130 0.000 1.184 47 R HN 0.436 nan 8.270 nan 0.000 0.445 48 Q N 2.179 122.217 119.800 0.396 0.000 2.693 48 Q HA 0.572 4.912 4.340 0.000 0.000 0.306 48 Q C -1.149 175.082 176.000 0.384 0.000 0.969 48 Q CA -1.200 54.820 55.803 0.361 0.000 0.757 48 Q CB 1.278 30.196 28.738 0.299 0.000 1.494 48 Q HN 0.643 nan 8.270 nan 0.000 0.459 49 A N 0.630 123.622 122.820 0.287 0.000 2.546 49 A HA 0.451 4.771 4.320 0.000 0.000 0.243 49 A C 0.610 178.124 177.584 -0.116 0.000 1.063 49 A CA 0.625 52.715 52.037 0.087 0.000 0.757 49 A CB -0.628 18.523 19.000 0.252 0.000 0.991 49 A HN 0.657 nan 8.150 nan 0.000 0.503 50 G N 2.126 110.606 108.800 -0.534 0.000 2.441 50 G HA2 0.461 4.421 3.960 0.000 0.000 0.243 50 G HA3 0.461 4.421 3.960 0.000 0.000 0.243 50 G C -0.169 174.493 174.900 -0.397 0.000 1.281 50 G CA -0.287 44.267 45.100 -0.910 0.000 0.854 50 G HN 0.809 nan 8.290 nan 0.000 0.560 51 E N -0.408 119.613 120.200 -0.298 0.000 2.336 51 E HA 0.542 4.892 4.350 0.000 0.000 0.267 51 E C -0.395 176.335 176.600 0.217 0.000 0.906 51 E CA -0.811 55.625 56.400 0.059 0.000 0.781 51 E CB 2.163 31.961 29.700 0.163 0.000 1.261 51 E HN 0.766 nan 8.360 nan 0.000 0.436 52 C N -1.233 118.160 119.300 0.156 0.000 3.154 52 C HA 0.839 5.299 4.460 0.000 0.000 0.312 52 C C -0.779 174.343 174.990 0.219 0.000 1.349 52 C CA -0.729 58.448 59.018 0.264 0.000 1.518 52 C CB 0.614 28.439 27.740 0.140 0.000 1.934 52 C HN 0.477 nan 8.230 nan 0.000 0.462 53 V N 2.460 122.556 119.914 0.303 0.000 2.443 53 V HA 0.459 4.579 4.120 0.000 0.000 0.293 53 V C 0.069 176.274 176.094 0.185 0.000 1.021 53 V CA 0.096 62.534 62.300 0.230 0.000 0.848 53 V CB 1.625 33.625 31.823 0.295 0.000 0.998 53 V HN 1.000 nan 8.190 nan 0.000 0.424 54 S N 3.955 119.735 115.700 0.133 0.000 2.499 54 S HA 0.441 4.911 4.470 0.000 0.000 0.275 54 S C -0.060 174.614 174.600 0.123 0.000 1.257 54 S CA -0.367 57.886 58.200 0.090 0.000 1.050 54 S CB 1.254 64.478 63.200 0.041 0.000 0.937 54 S HN 0.474 nan 8.310 nan 0.000 0.490 55 V N 5.028 125.002 119.914 0.099 0.000 2.370 55 V HA 0.340 4.460 4.120 0.000 0.000 0.279 55 V C -0.010 176.048 176.094 -0.061 0.000 1.029 55 V CA -0.476 61.861 62.300 0.063 0.000 0.870 55 V CB 1.150 33.046 31.823 0.123 0.000 0.984 55 V HN 0.792 nan 8.190 nan 0.000 0.451 56 Q N 5.000 124.704 119.800 -0.161 0.000 2.330 56 Q HA 0.637 4.977 4.340 0.000 0.000 0.269 56 Q C -1.350 174.550 176.000 -0.167 0.000 1.022 56 Q CA -0.576 55.147 55.803 -0.134 0.000 0.796 56 Q CB 2.739 31.408 28.738 -0.115 0.000 1.271 56 Q HN 0.640 nan 8.270 nan 0.000 0.450 57 L N 4.230 125.388 121.223 -0.108 0.000 2.318 57 L HA 0.501 4.841 4.340 0.000 0.000 0.277 57 L C -0.443 176.389 176.870 -0.065 0.000 1.008 57 L CA -0.519 54.268 54.840 -0.089 0.000 0.846 57 L CB 0.847 42.874 42.059 -0.053 0.000 1.220 57 L HN 0.512 nan 8.230 nan 0.000 0.423 58 I N 4.566 125.096 120.570 -0.067 0.000 2.363 58 I HA 0.168 4.338 4.170 0.000 0.000 0.292 58 I C 0.340 176.438 176.117 -0.032 0.000 1.075 58 I CA -0.085 61.187 61.300 -0.047 0.000 1.333 58 I CB 0.422 38.393 38.000 -0.048 0.000 1.415 58 I HN 0.447 nan 8.210 nan 0.000 0.502 59 L N 5.611 126.819 121.223 -0.024 0.000 2.469 59 L HA 0.283 4.623 4.340 0.000 0.000 0.253 59 L C 1.455 178.317 176.870 -0.013 0.000 1.143 59 L CA -0.626 54.205 54.840 -0.014 0.000 0.804 59 L CB 0.386 42.439 42.059 -0.010 0.000 1.214 59 L HN 0.547 nan 8.230 nan 0.000 0.476 60 E N 0.883 121.078 120.200 -0.008 0.000 2.118 60 E HA -0.213 4.137 4.350 0.000 0.000 0.195 60 E C 1.237 177.832 176.600 -0.008 0.000 0.992 60 E CA 1.470 57.866 56.400 -0.007 0.000 0.804 60 E CB -0.181 29.517 29.700 -0.005 0.000 0.741 60 E HN 0.676 nan 8.360 nan 0.000 0.458 61 N N 0.071 118.766 118.700 -0.008 0.000 2.515 61 N HA -0.029 4.711 4.740 0.000 0.000 0.191 61 N C 1.132 176.635 175.510 -0.011 0.000 1.182 61 N CA 1.006 54.051 53.050 -0.008 0.000 0.879 61 N CB 0.255 38.738 38.487 -0.007 0.000 0.984 61 N HN 0.222 nan 8.380 nan 0.000 0.453 62 G N -1.358 107.434 108.800 -0.013 0.000 2.212 62 G HA2 -0.275 3.685 3.960 0.000 0.000 0.266 62 G HA3 -0.275 3.685 3.960 0.000 0.000 0.266 62 G C 0.356 175.244 174.900 -0.019 0.000 0.978 62 G CA 0.393 45.483 45.100 -0.016 0.000 0.632 62 G HN 0.873 nan 8.290 nan 0.000 0.537 63 A N -0.507 122.302 122.820 -0.019 0.000 2.466 63 A HA 0.595 4.915 4.320 0.000 0.000 0.238 63 A C 0.439 178.006 177.584 -0.029 0.000 1.074 63 A CA 0.779 52.802 52.037 -0.023 0.000 0.774 63 A CB 0.825 19.812 19.000 -0.022 0.000 1.015 63 A HN 1.220 nan 8.150 nan 0.000 0.498 64 V N 1.847 121.741 119.914 -0.033 0.000 2.326 64 V HA 0.531 4.651 4.120 0.000 0.000 0.281 64 V C 0.600 176.666 176.094 -0.046 0.000 1.015 64 V CA -0.221 62.054 62.300 -0.041 0.000 0.823 64 V CB 0.612 32.411 31.823 -0.041 0.000 1.009 64 V HN 1.146 nan 8.190 nan 0.000 0.436 65 A N 4.980 127.772 122.820 -0.048 0.000 2.340 65 A HA 0.851 5.171 4.320 0.000 0.000 0.268 65 A C -0.082 177.467 177.584 -0.059 0.000 1.100 65 A CA -0.297 51.708 52.037 -0.054 0.000 0.803 65 A CB 1.126 20.100 19.000 -0.044 0.000 1.043 65 A HN 1.495 nan 8.150 nan 0.000 0.488 66 V N -0.708 119.167 119.914 -0.065 0.000 2.962 66 V HA 1.027 5.147 4.120 0.000 0.000 0.313 66 V C -0.077 175.975 176.094 -0.071 0.000 1.099 66 V CA 0.053 62.316 62.300 -0.062 0.000 0.971 66 V CB 1.521 33.310 31.823 -0.056 0.000 1.028 66 V HN 1.857 nan 8.190 nan 0.000 0.430 67 G N 0.926 109.690 108.800 -0.059 0.000 2.667 67 G HA2 0.603 4.563 3.960 0.000 0.000 0.294 67 G HA3 0.603 4.563 3.960 0.000 0.000 0.294 67 G C -2.418 172.447 174.900 -0.059 0.000 1.467 67 G CA -0.514 44.536 45.100 -0.083 0.000 0.852 67 G HN 0.724 nan 8.290 nan 0.000 0.521 68 D N -0.246 120.093 120.400 -0.102 0.000 2.502 68 D HA 0.449 5.089 4.640 0.000 0.000 0.249 68 D C -0.218 176.040 176.300 -0.070 0.000 1.092 68 D CA -0.076 53.895 54.000 -0.048 0.000 0.839 68 D CB 1.752 42.531 40.800 -0.036 0.000 1.264 68 D HN 0.441 nan 8.370 nan 0.000 0.511 69 C N 2.468 121.767 119.300 -0.002 0.000 2.482 69 C HA 0.839 5.299 4.460 0.000 0.000 0.378 69 C C 0.624 175.526 174.990 -0.147 0.000 1.284 69 C CA -0.271 58.679 59.018 -0.114 0.000 1.826 69 C CB -1.014 26.683 27.740 -0.072 0.000 2.473 69 C HN 0.633 nan 8.230 nan 0.000 0.562 70 A N 2.542 125.253 122.820 -0.183 0.000 2.610 70 A HA 0.970 5.290 4.320 0.000 0.000 0.291 70 A C -1.034 176.484 177.584 -0.110 0.000 1.086 70 A CA -0.114 51.865 52.037 -0.096 0.000 0.677 70 A CB 0.985 20.036 19.000 0.086 0.000 1.278 70 A HN 1.442 nan 8.150 nan 0.000 0.414 71 A N -0.181 122.654 122.820 0.025 0.000 2.527 71 A HA 0.845 5.165 4.320 0.000 0.000 0.293 71 A C 0.192 177.876 177.584 0.167 0.000 1.117 71 A CA -0.008 52.072 52.037 0.073 0.000 0.723 71 A CB 0.626 19.730 19.000 0.173 0.000 1.313 71 A HN 2.367 nan 8.150 nan 0.000 0.411 72 V N -0.337 119.640 119.914 0.106 0.000 3.432 72 V HA 0.130 4.250 4.120 0.000 0.000 0.304 72 V C 1.440 177.670 176.094 0.226 0.000 1.107 72 V CA 0.961 63.327 62.300 0.110 0.000 1.153 72 V CB 0.257 32.114 31.823 0.055 0.000 1.072 72 V HN 1.105 nan 8.190 nan 0.000 0.485 73 Q N 0.852 120.734 119.800 0.136 0.000 2.096 73 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 73 Q C 0.335 176.384 176.000 0.082 0.000 0.982 73 Q CA 1.902 57.757 55.803 0.088 0.000 0.850 73 Q CB -0.074 28.609 28.738 -0.092 0.000 0.901 73 Q HN 0.864 nan 8.270 nan 0.000 0.422 74 Y N 1.460 121.914 120.300 0.256 0.000 2.921 74 Y HA 0.259 4.809 4.550 0.000 0.000 0.346 74 Y C 0.093 176.092 175.900 0.166 0.000 1.182 74 Y CA -1.208 57.019 58.100 0.213 0.000 1.319 74 Y CB 0.701 39.239 38.460 0.129 0.000 1.403 74 Y HN 0.039 nan 8.280 nan 0.000 0.554 75 S N 0.093 115.979 115.700 0.309 0.000 2.572 75 S HA 0.228 4.698 4.470 0.000 0.000 0.262 75 S C 1.498 176.205 174.600 0.179 0.000 1.375 75 S CA 0.630 58.934 58.200 0.174 0.000 0.996 75 S CB 0.450 63.680 63.200 0.050 0.000 0.892 75 S HN 1.021 nan 8.310 nan 0.000 0.562 76 G N -0.665 108.190 108.800 0.090 0.000 2.284 76 G HA2 0.020 3.980 3.960 0.000 0.000 0.230 76 G HA3 0.020 3.980 3.960 0.000 0.000 0.230 76 G C 0.025 174.941 174.900 0.027 0.000 1.021 76 G CA 0.166 45.313 45.100 0.079 0.000 0.619 76 G HN 1.428 nan 8.290 nan 0.000 0.510 77 A N -1.236 121.588 122.820 0.006 0.000 2.437 77 A HA 0.900 5.220 4.320 0.000 0.000 0.288 77 A C 1.821 179.296 177.584 -0.182 0.000 1.201 77 A CA 1.044 53.042 52.037 -0.065 0.000 0.795 77 A CB 0.675 19.635 19.000 -0.067 0.000 1.359 77 A HN 2.179 nan 8.150 nan 0.000 0.435 78 G N -1.531 107.063 108.800 -0.344 0.000 2.186 78 G HA2 0.196 4.156 3.960 0.000 0.000 0.266 78 G HA3 0.196 4.156 3.960 0.000 0.000 0.266 78 G C 1.624 176.085 174.900 -0.731 0.000 0.982 78 G CA 1.389 46.013 45.100 -0.793 0.000 0.670 78 G HN 2.849 nan 8.290 nan 0.000 0.533 79 G N -1.823 106.785 108.800 -0.320 0.000 2.173 79 G HA2 -0.050 3.910 3.960 0.000 0.000 0.174 79 G HA3 -0.050 3.910 3.960 0.000 0.000 0.174 79 G C -0.022 174.806 174.900 -0.119 0.000 1.025 79 G CA 0.600 45.623 45.100 -0.129 0.000 0.706 79 G HN 0.917 nan 8.290 nan 0.000 0.499 80 R N 0.097 120.526 120.500 -0.118 0.000 2.732 80 R HA 0.549 4.889 4.340 0.000 0.000 0.278 80 R C -0.168 176.058 176.300 -0.124 0.000 0.976 80 R CA -0.947 55.082 56.100 -0.117 0.000 0.963 80 R CB 1.014 31.262 30.300 -0.086 0.000 1.150 80 R HN 0.175 nan 8.270 nan 0.000 0.478 81 D N 2.281 122.547 120.400 -0.224 0.000 2.393 81 D HA 0.097 4.737 4.640 0.000 0.000 0.246 81 D C -1.749 174.461 176.300 -0.149 0.000 1.275 81 D CA -0.957 52.849 54.000 -0.323 0.000 0.979 81 D CB 0.130 40.389 40.800 -0.901 0.000 1.101 81 D HN 0.251 nan 8.370 nan 0.000 0.505 82 P HA 0.023 nan 4.420 nan 0.000 0.306 82 P C -0.110 177.266 177.300 0.126 0.000 1.301 82 P CA -0.511 62.629 63.100 0.067 0.000 0.744 82 P CB 0.394 32.133 31.700 0.064 0.000 1.400 83 L N 0.224 121.430 121.223 -0.027 0.000 2.325 83 L HA 0.268 4.608 4.340 0.000 0.000 0.284 83 L C -0.316 176.420 176.870 -0.222 0.000 1.089 83 L CA -0.500 54.161 54.840 -0.300 0.000 0.836 83 L CB -1.440 40.323 42.059 -0.494 0.000 1.184 83 L HN 0.096 nan 8.230 nan 0.000 0.444 84 F N 6.738 126.394 119.950 -0.491 0.000 2.651 84 F HA 0.323 4.850 4.527 0.000 0.000 0.347 84 F C -0.513 175.202 175.800 -0.143 0.000 1.284 84 F CA -0.343 57.448 58.000 -0.348 0.000 1.175 84 F CB -0.229 38.533 39.000 -0.397 0.000 1.542 84 F HN 0.333 nan 8.300 nan 0.000 0.661 85 L N 5.228 126.216 121.223 -0.393 0.000 2.309 85 L HA 0.446 4.786 4.340 0.000 0.000 0.282 85 L C 1.396 178.068 176.870 -0.330 0.000 1.036 85 L CA -0.547 54.126 54.840 -0.279 0.000 0.806 85 L CB 1.418 43.379 42.059 -0.163 0.000 1.220 85 L HN 0.553 nan 8.230 nan 0.000 0.429 86 A N 2.489 125.149 122.820 -0.268 0.000 1.865 86 A HA -0.211 4.109 4.320 0.000 0.000 0.217 86 A C 2.295 179.811 177.584 -0.113 0.000 1.191 86 A CA 2.087 54.007 52.037 -0.195 0.000 0.623 86 A CB -0.807 18.119 19.000 -0.124 0.000 0.826 86 A HN 0.902 nan 8.150 nan 0.000 0.444 87 E N -1.052 119.091 120.200 -0.096 0.000 2.273 87 E HA -0.292 4.058 4.350 0.000 0.000 0.198 87 E C 1.964 178.498 176.600 -0.110 0.000 1.002 87 E CA 1.758 58.110 56.400 -0.081 0.000 0.828 87 E CB -0.964 28.698 29.700 -0.063 0.000 0.747 87 E HN 0.864 nan 8.360 nan 0.000 0.491 88 H N -1.955 116.977 119.070 -0.230 0.000 2.431 88 H HA 0.151 4.707 4.556 0.000 0.000 0.295 88 H C 1.438 176.493 175.328 -0.455 0.000 1.038 88 H CA 1.024 56.853 56.048 -0.365 0.000 1.360 88 H CB 0.009 29.455 29.762 -0.528 0.000 1.433 88 H HN 0.428 nan 8.280 nan 0.000 0.536 89 F N 0.359 120.266 119.950 -0.070 0.000 2.615 89 F HA 0.068 4.595 4.527 0.000 0.000 0.297 89 F C 2.470 178.251 175.800 -0.031 0.000 1.124 89 F CA 0.217 58.188 58.000 -0.049 0.000 1.451 89 F CB -0.071 38.786 39.000 -0.238 0.000 1.103 89 F HN 0.093 nan 8.300 nan 0.000 0.569 90 I N 0.409 121.000 120.570 0.036 0.000 2.233 90 I HA -0.153 4.017 4.170 0.000 0.000 0.243 90 I C -0.480 175.624 176.117 -0.022 0.000 1.093 90 I CA 0.999 62.307 61.300 0.012 0.000 1.380 90 I CB -1.504 36.518 38.000 0.037 0.000 1.067 90 I HN -0.008 nan 8.210 nan 0.000 0.413 91 P HA -0.218 nan 4.420 nan 0.000 0.215 91 P C 1.742 179.025 177.300 -0.028 0.000 1.157 91 P CA 1.504 64.562 63.100 -0.069 0.000 0.868 91 P CB -0.151 31.465 31.700 -0.139 0.000 0.788 92 F N 0.198 120.071 119.950 -0.129 0.000 2.095 92 F HA -0.192 4.335 4.527 0.000 0.000 0.298 92 F C 2.006 177.851 175.800 0.075 0.000 1.104 92 F CA 1.514 59.547 58.000 0.054 0.000 1.232 92 F CB -0.952 38.071 39.000 0.037 0.000 0.987 92 F HN -0.257 nan 8.300 nan 0.000 0.475 93 L N 0.111 121.429 121.223 0.157 0.000 2.017 93 L HA -0.264 4.076 4.340 0.000 0.000 0.208 93 L C 2.098 178.793 176.870 -0.291 0.000 1.073 93 L CA 2.104 56.791 54.840 -0.254 0.000 0.745 93 L CB -0.937 40.536 42.059 -0.977 0.000 0.894 93 L HN 0.183 nan 8.230 nan 0.000 0.432 94 N N -0.601 118.003 118.700 -0.161 0.000 2.223 94 N HA -0.181 4.559 4.740 0.000 0.000 0.185 94 N C 1.266 176.741 175.510 -0.058 0.000 1.016 94 N CA 1.094 54.155 53.050 0.018 0.000 0.863 94 N CB 0.054 38.579 38.487 0.064 0.000 0.983 94 N HN 0.284 nan 8.380 nan 0.000 0.429 95 D N -0.583 119.709 120.400 -0.180 0.000 2.162 95 D HA -0.032 4.608 4.640 0.000 0.000 0.203 95 D C 1.187 177.211 176.300 -0.461 0.000 0.967 95 D CA 1.254 55.039 54.000 -0.359 0.000 0.840 95 D CB 0.036 40.477 40.800 -0.599 0.000 0.972 95 D HN 0.447 nan 8.370 nan 0.000 0.482 96 H N -1.329 117.571 119.070 -0.282 0.000 2.855 96 H HA 0.264 4.820 4.556 0.000 0.000 0.259 96 H C 1.458 176.741 175.328 -0.074 0.000 0.972 96 H CA 0.053 55.941 56.048 -0.267 0.000 1.213 96 H CB 1.160 30.557 29.762 -0.609 0.000 1.451 96 H HN -0.001 nan 8.280 nan 0.000 0.484 97 I N 0.027 120.641 120.570 0.074 0.000 3.445 97 I HA -0.000 4.170 4.170 0.000 0.000 0.288 97 I C 2.114 178.382 176.117 0.251 0.000 1.198 97 I CA 0.438 61.864 61.300 0.210 0.000 1.417 97 I CB -0.459 37.638 38.000 0.162 0.000 1.205 97 I HN 0.082 nan 8.210 nan 0.000 0.448 98 K N 2.083 122.631 120.400 0.245 0.000 2.059 98 K HA -0.184 4.136 4.320 0.000 0.000 0.212 98 K C -0.725 175.982 176.600 0.179 0.000 1.050 98 K CA 2.184 58.640 56.287 0.281 0.000 0.927 98 K CB -0.862 31.812 32.500 0.290 0.000 0.714 98 K HN 0.132 nan 8.250 nan 0.000 0.447 99 P HA -0.135 nan 4.420 nan 0.000 0.223 99 P C 0.676 178.058 177.300 0.136 0.000 1.144 99 P CA 1.151 64.312 63.100 0.102 0.000 0.783 99 P CB 0.075 31.814 31.700 0.065 0.000 0.771 100 L N -2.501 118.856 121.223 0.223 0.000 2.607 100 L HA 0.125 4.465 4.340 0.000 0.000 0.228 100 L C 1.902 178.954 176.870 0.303 0.000 1.123 100 L CA 0.236 55.239 54.840 0.272 0.000 0.890 100 L CB -0.160 42.178 42.059 0.465 0.000 1.103 100 L HN -0.015 nan 8.230 nan 0.000 0.468 101 L N -1.124 120.250 121.223 0.253 0.000 2.362 101 L HA 0.131 4.471 4.340 0.000 0.000 0.204 101 L C 0.637 177.573 176.870 0.110 0.000 1.060 101 L CA 0.155 55.116 54.840 0.202 0.000 0.827 101 L CB 0.335 42.497 42.059 0.171 0.000 1.027 101 L HN 0.122 nan 8.230 nan 0.000 0.474 102 E N 0.799 121.052 120.200 0.088 0.000 2.217 102 E HA 0.247 4.597 4.350 0.000 0.000 0.279 102 E C 0.678 177.301 176.600 0.038 0.000 1.068 102 E CA 0.598 57.026 56.400 0.047 0.000 0.882 102 E CB 0.626 30.350 29.700 0.039 0.000 1.039 102 E HN 0.388 nan 8.360 nan 0.000 0.418 103 G N 3.855 112.670 108.800 0.025 0.000 2.194 103 G HA2 -0.310 3.650 3.960 0.000 0.000 0.236 103 G HA3 -0.310 3.650 3.960 0.000 0.000 0.236 103 G C 0.449 175.357 174.900 0.013 0.000 0.987 103 G CA -0.043 45.066 45.100 0.014 0.000 0.635 103 G HN 0.512 nan 8.290 nan 0.000 0.520 104 R N 1.154 121.672 120.500 0.030 0.000 2.491 104 R HA 0.401 4.741 4.340 0.000 0.000 0.283 104 R C -0.184 176.128 176.300 0.020 0.000 1.072 104 R CA -0.056 56.058 56.100 0.025 0.000 1.048 104 R CB 0.309 30.654 30.300 0.075 0.000 0.983 104 R HN 0.183 nan 8.270 nan 0.000 0.450 105 D N 3.239 123.639 120.400 -0.000 0.000 2.390 105 D HA 0.004 4.644 4.640 0.000 0.000 0.249 105 D C 0.395 176.710 176.300 0.025 0.000 1.144 105 D CA -0.178 53.825 54.000 0.004 0.000 0.880 105 D CB 1.342 42.133 40.800 -0.015 0.000 1.182 105 D HN 0.309 nan 8.370 nan 0.000 0.451 106 V N 0.380 120.316 119.914 0.037 0.000 3.070 106 V HA 0.269 4.389 4.120 0.000 0.000 0.345 106 V C 0.750 176.882 176.094 0.063 0.000 1.403 106 V CA -0.408 61.930 62.300 0.063 0.000 1.155 106 V CB 0.523 32.387 31.823 0.069 0.000 1.140 106 V HN 0.292 nan 8.190 nan 0.000 0.505 107 D N 2.495 122.920 120.400 0.042 0.000 2.178 107 D HA 0.167 4.807 4.640 0.000 0.000 0.202 107 D C 1.137 177.472 176.300 0.058 0.000 0.974 107 D CA 1.710 55.733 54.000 0.039 0.000 0.841 107 D CB 0.436 41.249 40.800 0.021 0.000 0.953 107 D HN 0.718 nan 8.370 nan 0.000 0.478 108 A N -0.908 121.949 122.820 0.062 0.000 2.346 108 A HA 0.494 4.814 4.320 0.000 0.000 0.313 108 A C -0.025 177.654 177.584 0.158 0.000 1.140 108 A CA -0.622 51.469 52.037 0.090 0.000 0.826 108 A CB 1.159 20.178 19.000 0.031 0.000 1.332 108 A HN 0.036 nan 8.150 nan 0.000 0.457 109 F N 0.357 120.331 119.950 0.041 0.000 2.490 109 F HA 0.166 4.693 4.527 0.000 0.000 0.280 109 F C 1.330 177.160 175.800 0.050 0.000 1.030 109 F CA 0.918 58.960 58.000 0.071 0.000 1.367 109 F CB -0.227 38.848 39.000 0.125 0.000 1.131 109 F HN 0.425 nan 8.300 nan 0.000 0.632 110 L N 1.820 122.834 121.223 -0.349 0.000 2.046 110 L HA 0.031 4.371 4.340 0.000 0.000 0.208 110 L C -0.878 175.748 176.870 -0.406 0.000 1.077 110 L CA 2.117 56.635 54.840 -0.537 0.000 0.747 110 L CB -1.856 39.944 42.059 -0.432 0.000 0.896 110 L HN -0.000 nan 8.230 nan 0.000 0.432 111 P HA -0.156 nan 4.420 nan 0.000 0.215 111 P C 1.211 178.434 177.300 -0.128 0.000 1.163 111 P CA 1.594 64.596 63.100 -0.162 0.000 0.894 111 P CB -0.091 31.538 31.700 -0.117 0.000 0.791 112 N N -0.799 117.839 118.700 -0.104 0.000 2.069 112 N HA -0.144 4.596 4.740 0.000 0.000 0.191 112 N C 1.739 177.300 175.510 0.085 0.000 1.031 112 N CA 1.706 54.790 53.050 0.057 0.000 0.852 112 N CB -1.169 37.400 38.487 0.136 0.000 1.018 112 N HN 0.047 nan 8.380 nan 0.000 0.423 113 A N 1.430 124.081 122.820 -0.281 0.000 1.883 113 A HA -0.134 4.186 4.320 0.000 0.000 0.217 113 A C 2.263 179.616 177.584 -0.386 0.000 1.186 113 A CA 1.355 53.144 52.037 -0.414 0.000 0.624 113 A CB -0.473 17.914 19.000 -1.022 0.000 0.822 113 A HN 0.247 nan 8.150 nan 0.000 0.444 114 R N -2.040 118.189 120.500 -0.453 0.000 2.081 114 R HA -0.112 4.228 4.340 0.000 0.000 0.235 114 R C 2.054 178.313 176.300 -0.068 0.000 1.131 114 R CA 1.568 57.526 56.100 -0.236 0.000 0.960 114 R CB -0.524 29.672 30.300 -0.174 0.000 0.856 114 R HN 0.627 nan 8.270 nan 0.000 0.436 115 F N 0.664 120.504 119.950 -0.183 0.000 2.102 115 F HA -0.192 4.335 4.527 0.000 0.000 0.298 115 F C 1.673 177.335 175.800 -0.230 0.000 1.105 115 F CA 1.465 59.324 58.000 -0.235 0.000 1.239 115 F CB -0.263 38.521 39.000 -0.359 0.000 0.991 115 F HN -0.150 nan 8.300 nan 0.000 0.474 116 F N 0.555 120.486 119.950 -0.031 0.000 2.325 116 F HA -0.067 4.460 4.527 0.000 0.000 0.299 116 F C 2.152 177.915 175.800 -0.063 0.000 1.090 116 F CA 1.455 59.411 58.000 -0.074 0.000 1.392 116 F CB -0.907 38.166 39.000 0.122 0.000 1.053 116 F HN 0.015 nan 8.300 nan 0.000 0.521 117 D N -0.386 120.085 120.400 0.118 0.000 2.269 117 D HA -0.086 4.554 4.640 0.000 0.000 0.208 117 D C 1.781 178.105 176.300 0.039 0.000 0.963 117 D CA 0.986 55.068 54.000 0.137 0.000 0.864 117 D CB 0.135 41.078 40.800 0.238 0.000 0.936 117 D HN -0.048 nan 8.370 nan 0.000 0.505 118 K N -0.584 119.776 120.400 -0.068 0.000 2.360 118 K HA 0.231 4.551 4.320 0.000 0.000 0.196 118 K C -0.105 176.399 176.600 -0.161 0.000 1.049 118 K CA -0.330 55.899 56.287 -0.095 0.000 1.049 118 K CB 0.294 32.730 32.500 -0.106 0.000 0.881 118 K HN 0.063 nan 8.250 nan 0.000 0.542 119 L N 1.791 122.851 121.223 -0.270 0.000 2.525 119 L HA 0.064 4.404 4.340 0.000 0.000 0.278 119 L C -0.523 176.291 176.870 -0.094 0.000 1.218 119 L CA 0.737 55.395 54.840 -0.303 0.000 0.878 119 L CB 0.382 42.197 42.059 -0.408 0.000 1.127 119 L HN 0.061 nan 8.230 nan 0.000 0.492 120 R N 5.656 126.115 120.500 -0.069 0.000 2.562 120 R HA 0.601 4.941 4.340 0.000 0.000 0.298 120 R C -1.158 175.152 176.300 0.017 0.000 0.961 120 R CA -0.912 55.186 56.100 -0.004 0.000 0.881 120 R CB 1.623 31.920 30.300 -0.005 0.000 1.159 120 R HN 0.509 nan 8.270 nan 0.000 0.450 121 I N 3.351 123.947 120.570 0.043 0.000 2.382 121 I HA 0.133 4.303 4.170 0.000 0.000 0.286 121 I C -0.468 175.657 176.117 0.015 0.000 1.002 121 I CA -0.479 60.827 61.300 0.010 0.000 1.135 121 I CB 1.434 39.414 38.000 -0.033 0.000 1.288 121 I HN 0.707 nan 8.210 nan 0.000 0.448 122 D N 5.438 125.850 120.400 0.019 0.000 2.689 122 D HA -0.192 4.448 4.640 0.000 0.000 0.237 122 D C 1.317 177.634 176.300 0.029 0.000 1.148 122 D CA 1.442 55.459 54.000 0.029 0.000 0.656 122 D CB -1.047 39.773 40.800 0.033 0.000 1.050 122 D HN 1.115 nan 8.370 nan 0.000 0.426 123 G N -0.556 108.259 108.800 0.025 0.000 2.212 123 G HA2 -0.386 3.574 3.960 0.000 0.000 0.266 123 G HA3 -0.386 3.574 3.960 0.000 0.000 0.266 123 G C 0.181 175.096 174.900 0.024 0.000 0.978 123 G CA 0.568 45.681 45.100 0.021 0.000 0.632 123 G HN 0.585 nan 8.290 nan 0.000 0.537 124 N N -0.044 118.677 118.700 0.036 0.000 2.443 124 N HA 0.656 5.396 4.740 0.000 0.000 0.295 124 N C 0.278 175.819 175.510 0.051 0.000 1.076 124 N CA -0.877 52.197 53.050 0.040 0.000 0.919 124 N CB 1.615 40.132 38.487 0.050 0.000 1.176 124 N HN 0.215 nan 8.380 nan 0.000 0.487 125 L N 1.668 122.913 121.223 0.036 0.000 2.473 125 L HA 0.150 4.490 4.340 0.000 0.000 0.268 125 L C 0.269 177.184 176.870 0.074 0.000 1.215 125 L CA -0.395 54.470 54.840 0.043 0.000 0.823 125 L CB 0.327 42.399 42.059 0.022 0.000 1.099 125 L HN 0.331 nan 8.230 nan 0.000 0.483 126 L N 1.697 122.984 121.223 0.107 0.000 2.461 126 L HA 0.075 4.415 4.340 0.000 0.000 0.272 126 L C 0.764 177.679 176.870 0.075 0.000 1.197 126 L CA -0.291 54.633 54.840 0.140 0.000 0.836 126 L CB 0.040 42.218 42.059 0.199 0.000 1.105 126 L HN 0.510 nan 8.230 nan 0.000 0.477 127 H N 1.833 120.855 119.070 -0.080 0.000 3.140 127 H HA -0.096 4.460 4.556 0.000 0.000 0.316 127 H C 1.087 176.313 175.328 -0.170 0.000 0.986 127 H CA 0.733 56.684 56.048 -0.161 0.000 1.397 127 H CB 1.054 30.616 29.762 -0.333 0.000 1.377 127 H HN 0.823 nan 8.280 nan 0.000 0.585 128 T N 1.919 116.429 114.554 -0.073 0.000 2.737 128 T HA -0.213 4.137 4.350 0.000 0.000 0.269 128 T C 2.118 176.826 174.700 0.014 0.000 1.040 128 T CA 1.329 63.408 62.100 -0.035 0.000 1.142 128 T CB -0.433 68.358 68.868 -0.129 0.000 0.861 128 T HN 0.569 nan 8.240 nan 0.000 0.456 129 A N 0.713 123.576 122.820 0.072 0.000 1.972 129 A HA 0.115 4.435 4.320 0.000 0.000 0.219 129 A C 2.601 179.957 177.584 -0.380 0.000 1.169 129 A CA 1.383 53.179 52.037 -0.402 0.000 0.635 129 A CB -0.860 17.345 19.000 -1.325 0.000 0.810 129 A HN 0.441 nan 8.150 nan 0.000 0.446 130 V N -0.428 119.313 119.914 -0.288 0.000 2.407 130 V HA -0.162 3.958 4.120 0.000 0.000 0.245 130 V C 2.568 178.664 176.094 0.003 0.000 1.041 130 V CA 1.867 64.088 62.300 -0.132 0.000 1.040 130 V CB -0.669 31.124 31.823 -0.050 0.000 0.671 130 V HN 0.511 nan 8.190 nan 0.000 0.455 131 R N -1.236 119.297 120.500 0.054 0.000 2.096 131 R HA -0.176 4.164 4.340 0.000 0.000 0.235 131 R C 2.315 178.717 176.300 0.170 0.000 1.127 131 R CA 1.770 57.945 56.100 0.125 0.000 0.968 131 R CB -0.442 29.945 30.300 0.145 0.000 0.861 131 R HN 0.566 nan 8.270 nan 0.000 0.440 132 Y N 0.858 121.149 120.300 -0.014 0.000 2.114 132 Y HA -0.116 4.434 4.550 0.000 0.000 0.284 132 Y C 2.282 178.184 175.900 0.003 0.000 1.143 132 Y CA 1.521 59.617 58.100 -0.007 0.000 1.135 132 Y CB -0.871 37.549 38.460 -0.067 0.000 0.980 132 Y HN 0.020 nan 8.280 nan 0.000 0.499 133 G N 0.129 108.914 108.800 -0.024 0.000 2.421 133 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 133 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 133 G C 1.788 176.669 174.900 -0.031 0.000 1.171 133 G CA 1.129 46.174 45.100 -0.091 0.000 0.775 133 G HN 0.443 nan 8.290 nan 0.000 0.543 134 L N 1.542 122.770 121.223 0.008 0.000 2.042 134 L HA -0.152 4.188 4.340 0.000 0.000 0.210 134 L C 3.346 180.241 176.870 0.041 0.000 1.076 134 L CA 1.678 56.508 54.840 -0.016 0.000 0.749 134 L CB -0.515 41.462 42.059 -0.137 0.000 0.893 134 L HN 0.454 nan 8.230 nan 0.000 0.432 135 S N -0.815 114.955 115.700 0.117 0.000 2.383 135 S HA -0.228 4.242 4.470 0.000 0.000 0.227 135 S C 1.878 176.602 174.600 0.208 0.000 1.026 135 S CA 0.922 59.283 58.200 0.269 0.000 0.981 135 S CB -0.368 63.051 63.200 0.366 0.000 0.818 135 S HN 0.465 nan 8.310 nan 0.000 0.472 136 Q N 1.377 121.188 119.800 0.019 0.000 2.050 136 Q HA 0.020 4.360 4.340 0.000 0.000 0.202 136 Q C 2.621 178.582 176.000 -0.066 0.000 0.980 136 Q CA 1.621 57.370 55.803 -0.089 0.000 0.840 136 Q CB -0.578 28.036 28.738 -0.207 0.000 0.898 136 Q HN 0.780 nan 8.270 nan 0.000 0.424 137 A N 0.537 123.339 122.820 -0.030 0.000 1.930 137 A HA -0.117 4.203 4.320 0.000 0.000 0.217 137 A C 2.031 179.625 177.584 0.018 0.000 1.175 137 A CA 0.972 52.995 52.037 -0.024 0.000 0.627 137 A CB -0.522 18.468 19.000 -0.017 0.000 0.815 137 A HN 0.278 nan 8.150 nan 0.000 0.443 138 L N -1.068 120.214 121.223 0.099 0.000 2.093 138 L HA -0.119 4.221 4.340 0.000 0.000 0.208 138 L C 2.478 179.477 176.870 0.215 0.000 1.085 138 L CA 0.846 55.809 54.840 0.206 0.000 0.755 138 L CB -0.435 41.822 42.059 0.330 0.000 0.904 138 L HN 0.456 nan 8.230 nan 0.000 0.435 139 L N 0.011 121.244 121.223 0.017 0.000 2.072 139 L HA -0.181 4.159 4.340 0.000 0.000 0.205 139 L C 1.991 178.734 176.870 -0.213 0.000 1.079 139 L CA 1.829 56.419 54.840 -0.416 0.000 0.752 139 L CB -0.592 40.981 42.059 -0.810 0.000 0.906 139 L HN 0.148 nan 8.230 nan 0.000 0.436 140 D N -0.490 119.814 120.400 -0.160 0.000 2.149 140 D HA -0.179 4.461 4.640 0.000 0.000 0.198 140 D C 2.143 178.397 176.300 -0.076 0.000 0.990 140 D CA 1.377 55.294 54.000 -0.138 0.000 0.839 140 D CB 0.024 40.749 40.800 -0.125 0.000 0.948 140 D HN 0.472 nan 8.370 nan 0.000 0.460 141 A N -0.678 122.124 122.820 -0.031 0.000 1.877 141 A HA -0.165 4.155 4.320 0.000 0.000 0.216 141 A C 2.383 179.974 177.584 0.012 0.000 1.186 141 A CA 2.262 54.298 52.037 -0.001 0.000 0.620 141 A CB -1.057 17.961 19.000 0.029 0.000 0.822 141 A HN 0.290 nan 8.150 nan 0.000 0.443 142 T N 0.345 114.921 114.554 0.036 0.000 2.746 142 T HA -0.038 4.312 4.350 0.000 0.000 0.267 142 T C 2.216 176.924 174.700 0.014 0.000 1.039 142 T CA 1.631 63.761 62.100 0.051 0.000 1.142 142 T CB -0.504 68.433 68.868 0.114 0.000 0.866 142 T HN 0.613 nan 8.240 nan 0.000 0.444 143 A N 1.433 124.237 122.820 -0.026 0.000 1.851 143 A HA -0.041 4.279 4.320 0.000 0.000 0.216 143 A C 2.288 179.856 177.584 -0.026 0.000 1.195 143 A CA 1.426 53.440 52.037 -0.038 0.000 0.622 143 A CB -0.996 17.949 19.000 -0.092 0.000 0.831 143 A HN 0.480 nan 8.150 nan 0.000 0.444 144 L N -0.822 120.381 121.223 -0.034 0.000 2.191 144 L HA -0.151 4.189 4.340 0.000 0.000 0.212 144 L C 2.901 179.763 176.870 -0.012 0.000 1.103 144 L CA 0.781 55.606 54.840 -0.026 0.000 0.769 144 L CB -0.393 41.647 42.059 -0.033 0.000 0.908 144 L HN 0.460 nan 8.230 nan 0.000 0.438 145 A N -0.589 122.229 122.820 -0.004 0.000 2.066 145 A HA -0.098 4.222 4.320 0.000 0.000 0.218 145 A C 2.074 179.661 177.584 0.006 0.000 1.157 145 A CA 1.539 53.578 52.037 0.003 0.000 0.670 145 A CB -0.213 18.795 19.000 0.012 0.000 0.804 145 A HN 0.479 nan 8.150 nan 0.000 0.453 146 S N -3.302 112.402 115.700 0.006 0.000 2.900 146 S HA 0.439 4.909 4.470 0.000 0.000 0.253 146 S C 1.065 175.670 174.600 0.008 0.000 1.029 146 S CA 0.883 59.089 58.200 0.010 0.000 1.096 146 S CB -0.143 63.069 63.200 0.019 0.000 1.067 146 S HN 1.830 nan 8.310 nan 0.000 0.610 147 G N 1.712 110.514 108.800 0.003 0.000 2.179 147 G HA2 -0.286 3.674 3.960 0.000 0.000 0.257 147 G HA3 -0.286 3.674 3.960 0.000 0.000 0.257 147 G C 0.023 174.927 174.900 0.007 0.000 1.010 147 G CA 0.232 45.334 45.100 0.003 0.000 0.736 147 G HN 0.631 nan 8.290 nan 0.000 0.513 148 R N -1.069 119.435 120.500 0.007 0.000 2.720 148 R HA 0.716 5.056 4.340 0.000 0.000 0.272 148 R C 0.808 177.111 176.300 0.005 0.000 0.991 148 R CA -0.956 55.152 56.100 0.013 0.000 1.010 148 R CB 0.997 31.309 30.300 0.021 0.000 1.141 148 R HN 0.194 nan 8.270 nan 0.000 0.494 149 L N 1.922 123.161 121.223 0.026 0.000 2.436 149 L HA 0.187 4.527 4.340 0.000 0.000 0.265 149 L C 1.487 178.365 176.870 0.013 0.000 1.168 149 L CA -0.188 54.676 54.840 0.042 0.000 0.815 149 L CB 0.584 42.721 42.059 0.131 0.000 1.109 149 L HN 0.563 nan 8.230 nan 0.000 0.462 150 K N 0.143 120.475 120.400 -0.113 0.000 2.063 150 K HA -0.192 4.128 4.320 0.000 0.000 0.208 150 K C 1.973 178.586 176.600 0.021 0.000 1.048 150 K CA 1.882 58.068 56.287 -0.169 0.000 0.928 150 K CB -0.165 32.072 32.500 -0.437 0.000 0.713 150 K HN 0.742 nan 8.250 nan 0.000 0.442 151 T N 0.810 115.529 114.554 0.275 0.000 2.788 151 T HA -0.155 4.195 4.350 0.000 0.000 0.268 151 T C 1.559 176.308 174.700 0.081 0.000 1.044 151 T CA 1.443 63.638 62.100 0.158 0.000 1.139 151 T CB -0.064 68.857 68.868 0.088 0.000 0.867 151 T HN 0.267 nan 8.240 nan 0.000 0.454 152 E N -0.094 120.155 120.200 0.082 0.000 2.150 152 E HA -0.055 4.295 4.350 0.000 0.000 0.193 152 E C 2.300 178.950 176.600 0.085 0.000 0.985 152 E CA 0.942 57.383 56.400 0.069 0.000 0.814 152 E CB -0.041 29.693 29.700 0.055 0.000 0.752 152 E HN 0.335 nan 8.360 nan 0.000 0.466 153 V N 0.715 120.673 119.914 0.073 0.000 2.358 153 V HA -0.215 3.905 4.120 0.000 0.000 0.246 153 V C 2.259 178.475 176.094 0.203 0.000 1.047 153 V CA 1.207 63.570 62.300 0.105 0.000 1.035 153 V CB -0.217 31.636 31.823 0.050 0.000 0.658 153 V HN 0.141 nan 8.190 nan 0.000 0.452 154 V N -1.202 118.812 119.914 0.167 0.000 2.343 154 V HA -0.281 3.839 4.120 0.000 0.000 0.247 154 V C 2.506 178.785 176.094 0.308 0.000 1.051 154 V CA 2.181 64.637 62.300 0.260 0.000 1.036 154 V CB -0.706 31.110 31.823 -0.012 0.000 0.654 154 V HN 0.634 nan 8.190 nan 0.000 0.451 155 c N -0.042 118.662 118.600 0.174 0.000 2.425 155 c HA -0.135 4.435 4.570 0.000 0.000 0.277 155 c C 2.519 176.724 174.090 0.191 0.000 1.280 155 c CA 0.889 57.315 56.329 0.161 0.000 1.744 155 c CB -0.995 41.572 42.510 0.094 0.000 1.989 155 c HN 0.603 nan 8.230 nan 0.000 0.491 156 D N 0.550 121.055 120.400 0.176 0.000 2.097 156 D HA -0.089 4.551 4.640 0.000 0.000 0.197 156 D C 2.100 178.499 176.300 0.165 0.000 0.984 156 D CA 1.145 55.230 54.000 0.142 0.000 0.826 156 D CB -0.473 40.394 40.800 0.112 0.000 0.973 156 D HN 0.598 nan 8.370 nan 0.000 0.460 157 E N -0.955 119.389 120.200 0.240 0.000 2.427 157 E HA -0.058 4.292 4.350 0.000 0.000 0.196 157 E C 1.323 177.973 176.600 0.084 0.000 1.028 157 E CA 0.196 56.684 56.400 0.147 0.000 0.864 157 E CB 0.177 29.962 29.700 0.142 0.000 0.813 157 E HN 0.439 nan 8.360 nan 0.000 0.514 158 W N -0.002 121.351 121.300 0.088 0.000 3.008 158 W HA 0.076 4.736 4.660 0.000 0.000 0.355 158 W C 0.681 177.238 176.519 0.063 0.000 1.095 158 W CA 0.580 57.974 57.345 0.081 0.000 1.738 158 W CB 0.738 30.255 29.460 0.096 0.000 1.091 158 W HN -0.012 nan 8.180 nan 0.000 0.574 159 Q N 1.135 121.075 119.800 0.233 0.000 2.459 159 Q HA -0.207 4.133 4.340 0.000 0.000 0.322 159 Q C -0.965 175.122 176.000 0.145 0.000 1.427 159 Q CA 1.249 57.141 55.803 0.149 0.000 0.861 159 Q CB -2.703 26.096 28.738 0.102 0.000 1.137 159 Q HN 0.399 nan 8.270 nan 0.000 0.394 160 L N -0.656 120.657 121.223 0.150 0.000 2.322 160 L HA 0.679 5.019 4.340 0.000 0.000 0.269 160 L C -0.902 176.015 176.870 0.077 0.000 1.012 160 L CA -2.104 52.802 54.840 0.110 0.000 0.815 160 L CB 1.757 43.880 42.059 0.107 0.000 1.295 160 L HN 0.251 nan 8.230 nan 0.000 0.438 161 P HA -0.029 nan 4.420 nan 0.000 0.225 161 P C 0.565 177.884 177.300 0.032 0.000 1.156 161 P CA 0.265 63.390 63.100 0.041 0.000 0.787 161 P CB 0.059 31.778 31.700 0.031 0.000 0.802 162 c N -0.401 118.216 118.600 0.029 0.000 4.235 162 c HA -0.097 4.473 4.570 0.000 0.000 0.301 162 c C 0.847 174.940 174.090 0.005 0.000 1.409 162 c CA -0.429 55.910 56.329 0.016 0.000 2.024 162 c CB -2.935 39.589 42.510 0.023 0.000 1.286 162 c HN 0.098 nan 8.230 nan 0.000 0.746 163 V N 2.125 122.042 119.914 0.005 0.000 2.599 163 V HA 0.128 4.248 4.120 0.000 0.000 0.300 163 V C -1.365 174.722 176.094 -0.011 0.000 1.034 163 V CA -0.060 62.240 62.300 0.000 0.000 1.115 163 V CB 0.771 32.596 31.823 0.003 0.000 0.934 163 V HN 0.343 nan 8.190 nan 0.000 0.485 164 P HA 0.309 nan 4.420 nan 0.000 0.268 164 P C -0.500 176.781 177.300 -0.031 0.000 1.541 164 P CA 0.218 63.300 63.100 -0.030 0.000 1.093 164 P CB 0.245 31.927 31.700 -0.029 0.000 1.551 165 E N 2.079 122.259 120.200 -0.034 0.000 2.366 165 E HA 0.616 4.966 4.350 0.000 0.000 0.278 165 E C -0.998 175.582 176.600 -0.032 0.000 0.923 165 E CA -1.128 55.256 56.400 -0.027 0.000 0.761 165 E CB 1.917 31.610 29.700 -0.011 0.000 1.231 165 E HN 0.270 nan 8.360 nan 0.000 0.443 166 A N 3.682 126.485 122.820 -0.028 0.000 2.406 166 A HA 0.396 4.716 4.320 0.000 0.000 0.243 166 A C -0.205 177.382 177.584 0.005 0.000 1.082 166 A CA -0.155 51.866 52.037 -0.025 0.000 0.786 166 A CB 0.294 19.286 19.000 -0.013 0.000 1.029 166 A HN 0.483 nan 8.150 nan 0.000 0.495 167 I N 1.322 121.902 120.570 0.016 0.000 2.441 167 I HA 0.326 4.496 4.170 0.000 0.000 0.295 167 I C -2.271 173.890 176.117 0.075 0.000 0.994 167 I CA -2.245 59.079 61.300 0.040 0.000 1.144 167 I CB 1.094 39.117 38.000 0.037 0.000 1.314 167 I HN 0.370 nan 8.210 nan 0.000 0.445 168 P HA 0.269 nan 4.420 nan 0.000 0.267 168 P C -0.698 176.671 177.300 0.115 0.000 1.205 168 P CA -0.069 63.084 63.100 0.088 0.000 0.765 168 P CB 0.542 32.267 31.700 0.043 0.000 0.828 169 L N 3.239 124.556 121.223 0.156 0.000 2.334 169 L HA 0.558 4.898 4.340 0.000 0.000 0.275 169 L C -0.241 176.767 176.870 0.230 0.000 1.036 169 L CA -0.803 54.153 54.840 0.193 0.000 0.807 169 L CB 0.885 43.072 42.059 0.214 0.000 1.231 169 L HN 0.301 nan 8.230 nan 0.000 0.438 170 F N 1.261 121.229 119.950 0.029 0.000 2.460 170 F HA 0.710 5.237 4.527 0.000 0.000 0.341 170 F C 0.190 176.006 175.800 0.027 0.000 1.130 170 F CA -1.122 56.851 58.000 -0.044 0.000 0.962 170 F CB 1.443 40.315 39.000 -0.212 0.000 1.171 170 F HN 0.353 nan 8.300 nan 0.000 0.436 171 G N 4.835 113.535 108.800 -0.167 0.000 2.412 171 G HA2 0.505 4.465 3.960 0.000 0.000 0.318 171 G HA3 0.505 4.465 3.960 0.000 0.000 0.318 171 G C -1.572 172.939 174.900 -0.649 0.000 1.146 171 G CA -0.718 44.212 45.100 -0.283 0.000 0.882 171 G HN 0.821 nan 8.290 nan 0.000 0.501 172 Q N -0.447 119.085 119.800 -0.448 0.000 2.330 172 Q HA 0.483 4.823 4.340 0.000 0.000 0.269 172 Q C 0.316 176.183 176.000 -0.222 0.000 1.022 172 Q CA -0.664 54.890 55.803 -0.414 0.000 0.796 172 Q CB 1.941 30.346 28.738 -0.555 0.000 1.271 172 Q HN 0.457 nan 8.270 nan 0.000 0.450 173 S N 2.276 117.889 115.700 -0.145 0.000 2.558 173 S HA 0.293 4.763 4.470 0.000 0.000 0.217 173 S C 1.176 175.727 174.600 -0.081 0.000 0.975 173 S CA 0.246 58.390 58.200 -0.093 0.000 0.912 173 S CB -0.414 62.757 63.200 -0.050 0.000 0.776 173 S HN 1.240 nan 8.310 nan 0.000 0.526 174 G N 2.242 110.967 108.800 -0.125 0.000 2.578 174 G HA2 -0.322 3.638 3.960 0.000 0.000 0.275 174 G HA3 -0.322 3.638 3.960 0.000 0.000 0.275 174 G C 0.110 174.981 174.900 -0.049 0.000 1.271 174 G CA 0.413 45.450 45.100 -0.105 0.000 0.941 174 G HN 0.339 nan 8.290 nan 0.000 0.564 175 D N 0.394 120.779 120.400 -0.026 0.000 2.348 175 D HA 0.005 4.645 4.640 0.000 0.000 0.216 175 D C 1.249 177.521 176.300 -0.046 0.000 0.970 175 D CA 0.812 54.791 54.000 -0.035 0.000 0.889 175 D CB -0.085 40.717 40.800 0.003 0.000 0.912 175 D HN 0.340 nan 8.370 nan 0.000 0.524 176 D N 0.628 121.015 120.400 -0.021 0.000 2.885 176 D HA -0.032 4.608 4.640 0.000 0.000 0.234 176 D C 1.540 177.810 176.300 -0.049 0.000 1.129 176 D CA -0.114 53.885 54.000 -0.001 0.000 0.991 176 D CB -0.233 40.585 40.800 0.029 0.000 1.137 176 D HN 0.303 nan 8.370 nan 0.000 0.459 177 R N -0.543 119.843 120.500 -0.190 0.000 2.316 177 R HA -0.110 4.230 4.340 0.000 0.000 0.202 177 R C 0.586 176.690 176.300 -0.328 0.000 1.029 177 R CA 0.874 56.788 56.100 -0.309 0.000 1.018 177 R CB -0.248 29.673 30.300 -0.631 0.000 0.888 177 R HN 0.244 nan 8.270 nan 0.000 0.471 178 Y N 0.551 120.844 120.300 -0.012 0.000 2.284 178 Y HA 0.156 4.706 4.550 0.000 0.000 0.293 178 Y C 2.378 178.380 175.900 0.171 0.000 1.140 178 Y CA 0.021 58.096 58.100 -0.042 0.000 1.153 178 Y CB -0.080 38.213 38.460 -0.277 0.000 1.114 178 Y HN -0.143 nan 8.280 nan 0.000 0.521 179 I N 0.348 121.065 120.570 0.246 0.000 2.226 179 I HA -0.270 3.900 4.170 0.000 0.000 0.245 179 I C 2.439 178.634 176.117 0.130 0.000 1.100 179 I CA 1.692 63.102 61.300 0.183 0.000 1.374 179 I CB -1.534 36.542 38.000 0.127 0.000 1.057 179 I HN 0.220 nan 8.210 nan 0.000 0.413 180 A N 0.375 123.242 122.820 0.079 0.000 2.015 180 A HA -0.104 4.216 4.320 0.000 0.000 0.219 180 A C 2.524 180.069 177.584 -0.065 0.000 1.163 180 A CA 1.212 53.241 52.037 -0.013 0.000 0.646 180 A CB -0.775 18.193 19.000 -0.052 0.000 0.806 180 A HN 0.248 nan 8.150 nan 0.000 0.448 181 V N 0.680 120.638 119.914 0.074 0.000 2.343 181 V HA -0.258 3.862 4.120 0.000 0.000 0.247 181 V C 2.144 178.274 176.094 0.061 0.000 1.051 181 V CA 2.344 64.706 62.300 0.103 0.000 1.036 181 V CB -0.728 31.286 31.823 0.318 0.000 0.654 181 V HN 0.513 nan 8.190 nan 0.000 0.451 182 D N -0.235 120.236 120.400 0.117 0.000 2.144 182 D HA -0.078 4.562 4.640 0.000 0.000 0.199 182 D C 1.374 177.685 176.300 0.018 0.000 0.984 182 D CA 0.801 54.842 54.000 0.068 0.000 0.834 182 D CB -0.157 40.703 40.800 0.101 0.000 0.955 182 D HN 0.470 nan 8.370 nan 0.000 0.465 186 L N 1.477 122.631 121.223 -0.115 0.000 2.201 186 L HA -0.073 4.267 4.340 0.000 0.000 0.212 186 L C 1.466 178.266 176.870 -0.117 0.000 1.105 186 L CA 1.522 56.300 54.840 -0.103 0.000 0.775 186 L CB -0.235 41.801 42.059 -0.037 0.000 0.913 186 L HN 0.162 nan 8.230 nan 0.000 0.440 187 K N -0.101 120.250 120.400 -0.081 0.000 2.446 187 K HA 0.187 4.507 4.320 0.000 0.000 0.203 187 K C 0.914 177.417 176.600 -0.162 0.000 1.027 187 K CA 0.388 56.622 56.287 -0.088 0.000 1.166 187 K CB 0.443 32.961 32.500 0.030 0.000 0.869 187 K HN 0.257 nan 8.250 nan 0.000 0.504 188 G N 1.656 110.281 108.800 -0.292 0.000 2.341 188 G HA2 -0.252 3.708 3.960 0.000 0.000 0.292 188 G HA3 -0.252 3.708 3.960 0.000 0.000 0.292 188 G C 0.219 175.133 174.900 0.022 0.000 1.021 188 G CA 0.074 44.963 45.100 -0.350 0.000 0.905 188 G HN 0.158 nan 8.290 nan 0.000 0.508 189 V N 0.228 120.208 119.914 0.111 0.000 2.811 189 V HA 0.132 4.252 4.120 0.000 0.000 0.302 189 V C 1.527 177.780 176.094 0.265 0.000 1.063 189 V CA 0.319 62.726 62.300 0.179 0.000 1.088 189 V CB 1.185 33.101 31.823 0.155 0.000 0.982 189 V HN 0.377 nan 8.190 nan 0.000 0.485 190 D N 1.745 122.262 120.400 0.196 0.000 2.149 190 D HA 0.003 4.643 4.640 0.000 0.000 0.201 190 D C 0.228 176.574 176.300 0.077 0.000 0.972 190 D CA 1.259 55.348 54.000 0.148 0.000 0.835 190 D CB 0.394 41.269 40.800 0.126 0.000 0.966 190 D HN 0.346 nan 8.370 nan 0.000 0.476 191 V N 1.243 121.228 119.914 0.117 0.000 2.841 191 V HA 0.537 4.657 4.120 0.000 0.000 0.310 191 V C -0.198 176.068 176.094 0.287 0.000 1.090 191 V CA -0.927 61.430 62.300 0.096 0.000 0.930 191 V CB 2.602 34.411 31.823 -0.023 0.000 1.014 191 V HN 0.101 nan 8.190 nan 0.000 0.425 192 L N 1.870 123.245 121.223 0.254 0.000 2.838 192 L HA 0.829 5.169 4.340 0.000 0.000 0.266 192 L C -2.934 174.117 176.870 0.301 0.000 1.040 192 L CA -1.370 53.640 54.840 0.283 0.000 0.906 192 L CB 2.992 45.108 42.059 0.095 0.000 1.501 192 L HN 0.410 nan 8.230 nan 0.000 0.407 193 P HA 0.206 nan 4.420 nan 0.000 0.343 193 P C 0.283 177.710 177.300 0.210 0.000 1.560 193 P CA 0.241 63.451 63.100 0.184 0.000 1.480 193 P CB 0.196 31.974 31.700 0.130 0.000 1.671 194 H N 1.460 120.704 119.070 0.290 0.000 4.823 194 H HA -0.387 4.169 4.556 0.000 0.000 0.064 194 H C 1.129 176.563 175.328 0.177 0.000 0.599 194 H CA 3.595 59.802 56.048 0.265 0.000 0.956 194 H CB -1.741 28.026 29.762 0.008 0.000 0.432 194 H HN 0.276 nan 8.280 nan 0.000 0.798 195 A N 0.234 123.204 122.820 0.249 0.000 3.383 195 A HA -0.213 4.107 4.320 0.000 0.000 0.264 195 A C 1.265 178.853 177.584 0.007 0.000 1.154 195 A CA 1.587 53.630 52.037 0.010 0.000 1.179 195 A CB -2.165 16.749 19.000 -0.143 0.000 1.133 195 A HN 1.581 nan 8.150 nan 0.000 0.933 196 L N -0.991 120.414 121.223 0.304 0.000 3.965 196 L HA -0.178 4.162 4.340 0.000 0.000 0.499 196 L C -0.025 176.828 176.870 -0.028 0.000 1.194 196 L CA 1.100 56.061 54.840 0.203 0.000 0.707 196 L CB -1.057 41.050 42.059 0.079 0.000 1.414 196 L HN 0.567 nan 8.230 nan 0.000 0.802 197 I N 2.576 123.134 120.570 -0.019 0.000 2.213 197 I HA 0.123 4.293 4.170 0.000 0.000 0.295 197 I C 1.298 177.392 176.117 -0.038 0.000 1.172 197 I CA 0.353 61.614 61.300 -0.066 0.000 1.443 197 I CB -0.554 37.429 38.000 -0.029 0.000 1.491 197 I HN 0.668 nan 8.210 nan 0.000 0.652 198 N N 3.321 121.940 118.700 -0.134 0.000 2.234 198 N HA 0.023 4.763 4.740 0.000 0.000 0.227 198 N C -0.180 175.242 175.510 -0.147 0.000 1.151 198 N CA -0.225 52.698 53.050 -0.213 0.000 0.865 198 N CB 0.425 38.556 38.487 -0.593 0.000 1.066 198 N HN 0.443 nan 8.380 nan 0.000 0.515 199 N N 0.208 118.838 118.700 -0.117 0.000 2.369 199 N HA 0.118 4.858 4.740 0.000 0.000 0.287 199 N C 0.243 175.661 175.510 -0.154 0.000 1.067 199 N CA -0.378 52.601 53.050 -0.118 0.000 0.888 199 N CB 2.107 40.527 38.487 -0.112 0.000 1.616 199 N HN -0.234 nan 8.380 nan 0.000 0.482 200 V N 3.433 123.238 119.914 -0.182 0.000 2.233 200 V HA -0.223 3.897 4.120 0.000 0.000 0.247 200 V C 2.852 178.658 176.094 -0.480 0.000 1.050 200 V CA 3.065 65.181 62.300 -0.306 0.000 1.010 200 V CB -1.164 30.469 31.823 -0.316 0.000 0.637 200 V HN 0.864 nan 8.190 nan 0.000 0.444 201 E N -0.362 119.538 120.200 -0.499 0.000 2.058 201 E HA -0.295 4.055 4.350 0.000 0.000 0.194 201 E C 2.043 178.463 176.600 -0.300 0.000 0.997 201 E CA 1.722 57.789 56.400 -0.555 0.000 0.801 201 E CB -0.418 29.160 29.700 -0.203 0.000 0.746 201 E HN 0.663 nan 8.360 nan 0.000 0.450 202 E N -0.819 119.268 120.200 -0.187 0.000 2.276 202 E HA 0.090 4.440 4.350 0.000 0.000 0.193 202 E C 1.927 178.460 176.600 -0.112 0.000 0.983 202 E CA 0.920 57.251 56.400 -0.114 0.000 0.861 202 E CB 0.475 30.133 29.700 -0.071 0.000 0.817 202 E HN 0.576 nan 8.360 nan 0.000 0.485 203 K N -0.357 119.960 120.400 -0.137 0.000 2.325 203 K HA 0.120 4.440 4.320 0.000 0.000 0.203 203 K C 1.928 178.468 176.600 -0.100 0.000 1.128 203 K CA 0.044 56.258 56.287 -0.123 0.000 0.931 203 K CB 0.228 32.647 32.500 -0.136 0.000 1.125 203 K HN -0.091 nan 8.250 nan 0.000 0.487 204 L N 0.414 121.565 121.223 -0.119 0.000 2.168 204 L HA 0.247 4.587 4.340 0.000 0.000 0.203 204 L C 0.365 177.171 176.870 -0.106 0.000 1.078 204 L CA 1.697 56.488 54.840 -0.082 0.000 0.780 204 L CB 0.158 42.154 42.059 -0.105 0.000 0.939 204 L HN 0.301 nan 8.230 nan 0.000 0.451 205 G N -2.289 106.381 108.800 -0.215 0.000 2.712 205 G HA2 -0.232 3.728 3.960 0.000 0.000 0.686 205 G HA3 -0.232 3.728 3.960 0.000 0.000 0.686 205 G C -0.035 174.690 174.900 -0.293 0.000 1.181 205 G CA -0.172 44.794 45.100 -0.223 0.000 0.762 205 G HN 0.102 nan 8.290 nan 0.000 0.641 206 F N 0.468 120.357 119.950 -0.100 0.000 2.269 206 F HA 0.054 4.581 4.527 0.000 0.000 0.301 206 F C 2.580 178.252 175.800 -0.213 0.000 1.082 206 F CA 1.859 59.774 58.000 -0.142 0.000 1.360 206 F CB 0.159 39.102 39.000 -0.094 0.000 1.041 206 F HN 0.385 nan 8.300 nan 0.000 0.512 207 K N -0.656 119.730 120.400 -0.023 0.000 2.438 207 K HA 0.330 4.650 4.320 0.000 0.000 0.205 207 K C 1.213 177.733 176.600 -0.134 0.000 1.033 207 K CA 0.677 56.905 56.287 -0.098 0.000 1.089 207 K CB 0.625 33.143 32.500 0.030 0.000 0.857 207 K HN 0.233 nan 8.250 nan 0.000 0.522 208 G N 2.932 111.619 108.800 -0.188 0.000 2.148 208 G HA2 -0.303 3.657 3.960 0.000 0.000 0.254 208 G HA3 -0.303 3.657 3.960 0.000 0.000 0.254 208 G C 0.873 175.870 174.900 0.162 0.000 0.981 208 G CA 0.827 45.840 45.100 -0.145 0.000 0.670 208 G HN 0.453 nan 8.290 nan 0.000 0.528 209 E N 0.859 121.125 120.200 0.110 0.000 2.208 209 E HA -0.032 4.318 4.350 0.000 0.000 0.193 209 E C 2.003 178.683 176.600 0.134 0.000 0.988 209 E CA 1.312 57.798 56.400 0.143 0.000 0.828 209 E CB -0.329 29.437 29.700 0.109 0.000 0.763 209 E HN 0.560 nan 8.360 nan 0.000 0.478 210 K N 0.231 120.687 120.400 0.093 0.000 2.062 210 K HA -0.049 4.271 4.320 0.000 0.000 0.205 210 K C 2.283 178.979 176.600 0.160 0.000 1.051 210 K CA 1.076 57.421 56.287 0.097 0.000 0.941 210 K CB -0.227 32.290 32.500 0.029 0.000 0.719 210 K HN 0.062 nan 8.250 nan 0.000 0.440 211 L N 1.837 123.162 121.223 0.170 0.000 2.046 211 L HA -0.159 4.181 4.340 0.000 0.000 0.208 211 L C 2.328 179.361 176.870 0.271 0.000 1.077 211 L CA 1.618 56.601 54.840 0.238 0.000 0.747 211 L CB -0.484 41.731 42.059 0.260 0.000 0.896 211 L HN 0.058 nan 8.230 nan 0.000 0.432 212 R N -0.237 120.417 120.500 0.257 0.000 2.094 212 R HA -0.216 4.124 4.340 0.000 0.000 0.239 212 R C 2.124 178.528 176.300 0.173 0.000 1.137 212 R CA 2.236 58.451 56.100 0.192 0.000 0.943 212 R CB -0.300 30.117 30.300 0.195 0.000 0.850 212 R HN 0.577 nan 8.270 nan 0.000 0.433 213 E N -0.954 119.360 120.200 0.190 0.000 2.150 213 E HA -0.219 4.131 4.350 0.000 0.000 0.193 213 E C 1.701 178.459 176.600 0.264 0.000 0.985 213 E CA 1.064 57.580 56.400 0.194 0.000 0.814 213 E CB -0.196 29.611 29.700 0.178 0.000 0.752 213 E HN 0.427 nan 8.360 nan 0.000 0.466 214 Y N 1.296 121.701 120.300 0.175 0.000 2.200 214 Y HA -0.200 4.350 4.550 0.000 0.000 0.290 214 Y C 2.126 178.178 175.900 0.254 0.000 1.137 214 Y CA 0.943 59.174 58.100 0.218 0.000 1.163 214 Y CB -0.293 38.228 38.460 0.103 0.000 0.988 214 Y HN -0.206 nan 8.280 nan 0.000 0.518 215 V N 0.837 120.823 119.914 0.119 0.000 2.392 215 V HA -0.323 3.797 4.120 0.000 0.000 0.249 215 V C 2.479 178.549 176.094 -0.041 0.000 1.059 215 V CA 2.330 64.628 62.300 -0.005 0.000 1.051 215 V CB -0.711 31.144 31.823 0.052 0.000 0.658 215 V HN 0.298 nan 8.190 nan 0.000 0.455 216 R N -0.792 119.728 120.500 0.033 0.000 2.075 216 R HA -0.202 4.138 4.340 0.000 0.000 0.232 216 R C 1.977 178.280 176.300 0.006 0.000 1.126 216 R CA 1.903 58.015 56.100 0.019 0.000 0.963 216 R CB -0.750 29.587 30.300 0.063 0.000 0.858 216 R HN 0.615 nan 8.270 nan 0.000 0.435 217 W N 0.297 121.545 121.300 -0.086 0.000 2.335 217 W HA -0.217 4.443 4.660 0.000 0.000 0.311 217 W C 1.654 178.085 176.519 -0.146 0.000 1.213 217 W CA 1.725 59.027 57.345 -0.071 0.000 1.274 217 W CB -0.487 28.982 29.460 0.016 0.000 1.148 217 W HN 0.251 nan 8.180 nan 0.000 0.498 218 L N 1.381 122.487 121.223 -0.196 0.000 2.027 218 L HA -0.150 4.190 4.340 0.000 0.000 0.206 218 L C 2.787 179.449 176.870 -0.348 0.000 1.074 218 L CA 2.983 57.610 54.840 -0.356 0.000 0.745 218 L CB -1.455 40.399 42.059 -0.341 0.000 0.898 218 L HN 0.146 nan 8.230 nan 0.000 0.433 219 S N -1.453 114.100 115.700 -0.244 0.000 2.368 219 S HA -0.192 4.278 4.470 0.000 0.000 0.225 219 S C 1.792 176.258 174.600 -0.223 0.000 1.030 219 S CA 1.157 59.236 58.200 -0.202 0.000 0.999 219 S CB -0.864 62.250 63.200 -0.143 0.000 0.844 219 S HN 0.524 nan 8.310 nan 0.000 0.459 220 D N 1.501 121.748 120.400 -0.255 0.000 2.117 220 D HA -0.056 4.584 4.640 0.000 0.000 0.197 220 D C 2.179 178.277 176.300 -0.336 0.000 0.987 220 D CA 1.122 54.970 54.000 -0.253 0.000 0.829 220 D CB -0.359 40.292 40.800 -0.248 0.000 0.961 220 D HN 0.311 nan 8.370 nan 0.000 0.460 221 R N 0.776 120.935 120.500 -0.570 0.000 2.073 221 R HA -0.027 4.313 4.340 0.000 0.000 0.234 221 R C 2.366 178.491 176.300 -0.292 0.000 1.134 221 R CA 0.857 56.611 56.100 -0.578 0.000 0.952 221 R CB -0.773 28.923 30.300 -1.006 0.000 0.850 221 R HN 0.194 nan 8.270 nan 0.000 0.433 222 I N 0.198 120.625 120.570 -0.238 0.000 2.127 222 I HA -0.325 3.845 4.170 0.000 0.000 0.241 222 I C 2.004 178.092 176.117 -0.048 0.000 1.075 222 I CA 1.474 62.724 61.300 -0.085 0.000 1.334 222 I CB -0.319 37.623 38.000 -0.097 0.000 1.040 222 I HN 0.160 nan 8.210 nan 0.000 0.405 223 L N -0.355 120.812 121.223 -0.094 0.000 2.201 223 L HA -0.171 4.169 4.340 0.000 0.000 0.212 223 L C 2.651 179.491 176.870 -0.051 0.000 1.105 223 L CA 1.131 55.936 54.840 -0.057 0.000 0.775 223 L CB -0.578 41.440 42.059 -0.068 0.000 0.913 223 L HN 0.268 nan 8.230 nan 0.000 0.440 224 S N -0.108 115.540 115.700 -0.086 0.000 2.371 224 S HA -0.031 4.439 4.470 0.000 0.000 0.221 224 S C 1.892 176.462 174.600 -0.050 0.000 1.036 224 S CA 0.470 58.627 58.200 -0.071 0.000 0.965 224 S CB 0.080 63.219 63.200 -0.102 0.000 0.845 224 S HN 0.223 nan 8.310 nan 0.000 0.475 225 L N 2.332 123.521 121.223 -0.057 0.000 2.313 225 L HA 0.151 4.491 4.340 0.000 0.000 0.214 225 L C 1.360 178.216 176.870 -0.023 0.000 1.119 225 L CA 0.721 55.538 54.840 -0.039 0.000 0.809 225 L CB -1.179 40.852 42.059 -0.048 0.000 0.933 225 L HN 0.532 nan 8.230 nan 0.000 0.449 226 R N -0.441 120.065 120.500 0.010 0.000 2.694 226 R HA 0.037 4.377 4.340 0.000 0.000 0.268 226 R C 1.302 177.609 176.300 0.010 0.000 1.061 226 R CA 0.675 56.793 56.100 0.030 0.000 1.133 226 R CB 0.242 30.651 30.300 0.181 0.000 1.020 226 R HN 0.063 nan 8.270 nan 0.000 0.475 227 S N 0.442 116.137 115.700 -0.010 0.000 2.446 227 S HA -0.018 4.452 4.470 0.000 0.000 0.225 227 S C 0.606 175.218 174.600 0.020 0.000 1.016 227 S CA 0.247 58.445 58.200 -0.003 0.000 0.943 227 S CB -0.153 63.035 63.200 -0.020 0.000 0.786 227 S HN 0.821 nan 8.310 nan 0.000 0.508 228 S N -0.142 115.587 115.700 0.048 0.000 2.656 228 S HA 0.594 5.064 4.470 0.000 0.000 0.273 228 S C -3.101 171.550 174.600 0.085 0.000 1.168 228 S CA -1.194 57.038 58.200 0.053 0.000 0.817 228 S CB 1.009 64.236 63.200 0.044 0.000 1.146 228 S HN -0.038 nan 8.310 nan 0.000 0.475 229 P HA 0.162 nan 4.420 nan 0.000 0.234 229 P C 1.651 179.000 177.300 0.081 0.000 1.167 229 P CA 1.028 64.169 63.100 0.069 0.000 0.763 229 P CB -0.276 31.447 31.700 0.037 0.000 0.835 230 R N -0.804 119.749 120.500 0.088 0.000 2.189 230 R HA -0.124 4.216 4.340 0.000 0.000 0.223 230 R C 0.809 177.206 176.300 0.163 0.000 1.092 230 R CA 0.880 57.038 56.100 0.096 0.000 0.989 230 R CB -2.078 28.271 30.300 0.083 0.000 0.876 230 R HN 0.274 nan 8.270 nan 0.000 0.457 231 Y N 1.185 121.513 120.300 0.047 0.000 2.556 231 Y HA 0.424 4.974 4.550 0.000 0.000 0.352 231 Y C -0.409 175.541 175.900 0.084 0.000 1.006 231 Y CA -1.474 56.656 58.100 0.049 0.000 1.277 231 Y CB -0.120 38.349 38.460 0.015 0.000 1.136 231 Y HN 0.439 nan 8.280 nan 0.000 0.523 232 H N 7.827 126.700 119.070 -0.328 0.000 2.380 232 H HA 0.421 4.977 4.556 0.000 0.000 0.231 232 H C -2.612 172.513 175.328 -0.338 0.000 1.415 232 H CA -2.087 53.781 56.048 -0.300 0.000 1.433 232 H CB 0.359 30.042 29.762 -0.130 0.000 1.544 232 H HN 0.485 nan 8.280 nan 0.000 0.503 233 P HA 0.153 nan 4.420 nan 0.000 0.274 233 P C -0.286 176.842 177.300 -0.287 0.000 1.256 233 P CA -0.444 62.417 63.100 -0.398 0.000 0.795 233 P CB 1.234 32.650 31.700 -0.474 0.000 1.038 234 T N 0.952 115.416 114.554 -0.151 0.000 2.837 234 T HA 0.407 4.757 4.350 0.000 0.000 0.285 234 T C 0.194 174.856 174.700 -0.064 0.000 0.984 234 T CA -0.389 61.656 62.100 -0.092 0.000 1.049 234 T CB 0.178 69.001 68.868 -0.075 0.000 0.947 234 T HN 0.166 nan 8.240 nan 0.000 0.472 235 L N 3.882 125.090 121.223 -0.025 0.000 2.292 235 L HA 0.436 4.776 4.340 0.000 0.000 0.284 235 L C -0.001 176.922 176.870 0.089 0.000 1.065 235 L CA -0.685 54.171 54.840 0.026 0.000 0.806 235 L CB 0.570 42.631 42.059 0.003 0.000 1.175 235 L HN 0.611 nan 8.230 nan 0.000 0.431 236 H N 5.017 124.067 119.070 -0.034 0.000 3.108 236 H HA 0.516 5.072 4.556 0.000 0.000 0.329 236 H C -1.442 173.914 175.328 0.047 0.000 0.978 236 H CA -0.608 55.347 56.048 -0.155 0.000 1.413 236 H CB 1.048 30.342 29.762 -0.779 0.000 1.670 236 H HN 0.457 nan 8.280 nan 0.000 0.512 237 I N 3.840 124.582 120.570 0.287 0.000 2.465 237 I HA 0.157 4.327 4.170 0.000 0.000 0.291 237 I C -0.326 175.857 176.117 0.111 0.000 1.014 237 I CA -0.800 60.624 61.300 0.207 0.000 1.093 237 I CB 2.041 40.150 38.000 0.182 0.000 1.267 237 I HN 0.438 nan 8.210 nan 0.000 0.431 238 D N 5.514 125.874 120.400 -0.067 0.000 2.303 238 D HA 0.256 4.896 4.640 0.000 0.000 0.236 238 D C 0.413 176.761 176.300 0.081 0.000 1.068 238 D CA -0.343 53.618 54.000 -0.064 0.000 0.830 238 D CB 2.082 42.641 40.800 -0.402 0.000 1.109 238 D HN 0.352 nan 8.370 nan 0.000 0.496 239 V N 2.315 122.316 119.914 0.145 0.000 3.483 239 V HA 0.233 4.354 4.120 0.000 0.000 0.301 239 V C 0.238 176.493 176.094 0.270 0.000 1.389 239 V CA -0.411 61.996 62.300 0.178 0.000 1.101 239 V CB -1.542 30.370 31.823 0.148 0.000 0.971 239 V HN 0.556 nan 8.190 nan 0.000 0.434 240 Y N 2.105 122.440 120.300 0.059 0.000 3.001 240 Y HA -0.052 4.498 4.550 0.000 0.000 0.207 240 Y C 1.696 177.633 175.900 0.062 0.000 1.231 240 Y CA 1.240 59.383 58.100 0.071 0.000 1.024 240 Y CB -1.477 37.024 38.460 0.068 0.000 1.267 240 Y HN 0.849 nan 8.280 nan 0.000 0.501 241 G N -1.277 107.632 108.800 0.183 0.000 2.168 241 G HA2 -0.415 3.545 3.960 0.000 0.000 0.263 241 G HA3 -0.415 3.545 3.960 0.000 0.000 0.263 241 G C 1.041 176.011 174.900 0.117 0.000 0.977 241 G CA 1.188 46.377 45.100 0.148 0.000 0.659 241 G HN 1.041 nan 8.290 nan 0.000 0.533 242 T N -1.453 113.164 114.554 0.105 0.000 2.951 242 T HA 0.207 4.557 4.350 0.000 0.000 0.268 242 T C 2.316 177.019 174.700 0.005 0.000 1.073 242 T CA 1.164 63.286 62.100 0.036 0.000 1.134 242 T CB -0.066 68.804 68.868 0.003 0.000 0.884 242 T HN 0.399 nan 8.240 nan 0.000 0.479 243 I N 1.721 122.333 120.570 0.070 0.000 2.315 243 I HA 0.011 4.181 4.170 0.000 0.000 0.248 243 I C 2.989 179.200 176.117 0.157 0.000 1.117 243 I CA 1.168 62.532 61.300 0.107 0.000 1.404 243 I CB -0.748 37.408 38.000 0.260 0.000 1.071 243 I HN 0.421 nan 8.210 nan 0.000 0.419 244 G N 1.138 110.024 108.800 0.143 0.000 2.422 244 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 244 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 244 G C 1.703 176.649 174.900 0.077 0.000 1.146 244 G CA 0.488 45.669 45.100 0.135 0.000 0.769 244 G HN 0.248 nan 8.290 nan 0.000 0.547 245 L N 0.756 121.995 121.223 0.027 0.000 1.994 245 L HA -0.039 4.301 4.340 0.000 0.000 0.208 245 L C 2.835 179.659 176.870 -0.077 0.000 1.071 245 L CA 1.433 56.267 54.840 -0.009 0.000 0.745 245 L CB -0.484 41.568 42.059 -0.011 0.000 0.892 245 L HN 0.425 nan 8.230 nan 0.000 0.431 246 I N -4.554 115.891 120.570 -0.208 0.000 3.001 246 I HA -0.148 4.022 4.170 0.000 0.000 0.268 246 I C 1.233 177.003 176.117 -0.577 0.000 1.267 246 I CA 1.132 62.190 61.300 -0.404 0.000 1.472 246 I CB -0.166 37.466 38.000 -0.615 0.000 1.089 246 I HN 0.008 nan 8.210 nan 0.000 0.468 247 F N 1.261 121.203 119.950 -0.014 0.000 2.654 247 F HA 0.366 4.893 4.527 0.000 0.000 0.303 247 F C 0.492 176.297 175.800 0.009 0.000 1.099 247 F CA -0.916 57.082 58.000 -0.004 0.000 1.270 247 F CB -0.631 38.369 39.000 -0.001 0.000 1.024 247 F HN 0.062 nan 8.300 nan 0.000 0.548 251 P HA -0.062 nan 4.420 nan 0.000 0.219 251 P C 1.569 178.857 177.300 -0.020 0.000 1.150 251 P CA 0.322 63.428 63.100 0.011 0.000 0.814 251 P CB 0.651 32.356 31.700 0.007 0.000 0.787 252 V N 0.751 120.647 119.914 -0.031 0.000 2.407 252 V HA -0.174 3.946 4.120 0.000 0.000 0.248 252 V C 2.837 178.871 176.094 -0.100 0.000 1.055 252 V CA 1.717 63.988 62.300 -0.049 0.000 1.049 252 V CB -1.042 30.759 31.823 -0.037 0.000 0.662 252 V HN 0.065 nan 8.190 nan 0.000 0.455 253 R N -1.219 119.199 120.500 -0.137 0.000 2.090 253 R HA -0.125 4.215 4.340 0.000 0.000 0.228 253 R C 2.378 178.368 176.300 -0.517 0.000 1.110 253 R CA 1.589 57.494 56.100 -0.326 0.000 0.973 253 R CB -0.586 29.513 30.300 -0.335 0.000 0.869 253 R HN 0.478 nan 8.270 nan 0.000 0.440 254 C N 0.020 119.154 119.300 -0.276 0.000 2.413 254 C HA -0.126 4.334 4.460 0.000 0.000 0.277 254 C C 2.909 177.882 174.990 -0.029 0.000 1.228 254 C CA 1.016 59.975 59.018 -0.099 0.000 1.731 254 C CB -0.964 26.821 27.740 0.075 0.000 2.042 254 C HN 0.607 nan 8.230 nan 0.000 0.468 255 A N 0.273 123.069 122.820 -0.040 0.000 1.892 255 A HA -0.291 4.029 4.320 0.000 0.000 0.218 255 A C 2.106 179.655 177.584 -0.059 0.000 1.188 255 A CA 2.252 54.271 52.037 -0.030 0.000 0.631 255 A CB -0.820 18.162 19.000 -0.030 0.000 0.822 255 A HN 0.776 nan 8.150 nan 0.000 0.447 256 E N -1.675 118.469 120.200 -0.093 0.000 2.051 256 E HA -0.266 4.084 4.350 0.000 0.000 0.192 256 E C 1.923 178.483 176.600 -0.067 0.000 0.991 256 E CA 1.588 57.936 56.400 -0.086 0.000 0.799 256 E CB -0.426 29.210 29.700 -0.106 0.000 0.748 256 E HN 0.692 nan 8.360 nan 0.000 0.449 257 Y N 1.151 121.327 120.300 -0.208 0.000 2.181 257 Y HA -0.178 4.372 4.550 0.000 0.000 0.288 257 Y C 1.927 177.826 175.900 -0.002 0.000 1.146 257 Y CA 1.776 59.824 58.100 -0.087 0.000 1.164 257 Y CB -0.205 38.212 38.460 -0.072 0.000 0.982 257 Y HN 0.070 nan 8.280 nan 0.000 0.515 258 I N -0.008 120.440 120.570 -0.202 0.000 2.252 258 I HA -0.281 3.889 4.170 0.000 0.000 0.245 258 I C 2.651 178.625 176.117 -0.238 0.000 1.102 258 I CA 1.170 62.327 61.300 -0.238 0.000 1.385 258 I CB -0.687 37.292 38.000 -0.034 0.000 1.064 258 I HN 0.326 nan 8.210 nan 0.000 0.414 259 A N 0.674 123.398 122.820 -0.161 0.000 1.972 259 A HA -0.216 4.104 4.320 0.000 0.000 0.219 259 A C 2.438 179.935 177.584 -0.144 0.000 1.169 259 A CA 2.028 53.987 52.037 -0.131 0.000 0.635 259 A CB -0.800 18.148 19.000 -0.087 0.000 0.810 259 A HN 0.535 nan 8.150 nan 0.000 0.446 260 S N -0.047 115.549 115.700 -0.174 0.000 2.474 260 S HA -0.020 4.450 4.470 0.000 0.000 0.235 260 S C 1.611 176.109 174.600 -0.170 0.000 0.997 260 S CA 1.206 59.322 58.200 -0.139 0.000 0.949 260 S CB -0.645 62.500 63.200 -0.092 0.000 0.766 260 S HN 0.479 nan 8.310 nan 0.000 0.517 261 L N 0.947 122.016 121.223 -0.256 0.000 2.291 261 L HA 0.079 4.419 4.340 0.000 0.000 0.214 261 L C 2.800 179.601 176.870 -0.115 0.000 1.120 261 L CA 1.091 55.820 54.840 -0.186 0.000 0.799 261 L CB -0.584 41.347 42.059 -0.213 0.000 0.925 261 L HN 0.392 nan 8.230 nan 0.000 0.446 262 E N 1.429 121.560 120.200 -0.116 0.000 2.097 262 E HA -0.318 4.032 4.350 0.000 0.000 0.196 262 E C 2.491 179.051 176.600 -0.068 0.000 1.000 262 E CA 2.210 58.555 56.400 -0.092 0.000 0.804 262 E CB 0.070 29.715 29.700 -0.091 0.000 0.740 262 E HN 0.457 nan 8.360 nan 0.000 0.454 263 K N 1.060 121.424 120.400 -0.059 0.000 2.113 263 K HA -0.211 4.109 4.320 0.000 0.000 0.208 263 K C 1.739 178.317 176.600 -0.037 0.000 1.047 263 K CA 1.874 58.136 56.287 -0.041 0.000 0.928 263 K CB -0.803 31.680 32.500 -0.029 0.000 0.716 263 K HN 0.199 nan 8.250 nan 0.000 0.446 264 E N -0.327 119.850 120.200 -0.039 0.000 2.358 264 E HA 0.068 4.418 4.350 0.000 0.000 0.195 264 E C 2.109 178.682 176.600 -0.045 0.000 1.010 264 E CA 0.945 57.328 56.400 -0.028 0.000 0.856 264 E CB -0.150 29.545 29.700 -0.008 0.000 0.795 264 E HN 0.622 nan 8.360 nan 0.000 0.504 265 A N 0.740 123.525 122.820 -0.058 0.000 2.167 265 A HA -0.093 4.227 4.320 0.000 0.000 0.214 265 A C 0.754 178.286 177.584 -0.087 0.000 1.151 265 A CA 0.177 52.167 52.037 -0.078 0.000 0.735 265 A CB -0.254 18.698 19.000 -0.080 0.000 0.802 265 A HN 0.234 nan 8.150 nan 0.000 0.467 266 Q N -2.261 117.501 119.800 -0.063 0.000 2.435 266 Q HA -0.256 4.084 4.340 0.000 0.000 0.312 266 Q C 0.888 176.864 176.000 -0.040 0.000 1.333 266 Q CA 0.496 56.269 55.803 -0.050 0.000 0.883 266 Q CB -2.371 26.332 28.738 -0.057 0.000 1.170 266 Q HN 1.658 nan 8.270 nan 0.000 0.443 267 G N -1.086 107.695 108.800 -0.031 0.000 2.225 267 G HA2 -0.310 3.650 3.960 0.000 0.000 0.254 267 G HA3 -0.310 3.650 3.960 0.000 0.000 0.254 267 G C 0.202 175.092 174.900 -0.017 0.000 0.988 267 G CA 0.184 45.298 45.100 0.024 0.000 0.625 267 G HN 0.323 nan 8.290 nan 0.000 0.527 268 L N 2.024 123.139 121.223 -0.180 0.000 2.367 268 L HA 0.397 4.737 4.340 0.000 0.000 0.275 268 L C -1.757 175.023 176.870 -0.150 0.000 1.129 268 L CA -1.986 52.647 54.840 -0.346 0.000 0.839 268 L CB 0.643 42.489 42.059 -0.354 0.000 1.133 268 L HN -0.087 nan 8.230 nan 0.000 0.453 269 P HA 0.097 nan 4.420 nan 0.000 0.269 269 P C -0.906 176.382 177.300 -0.020 0.000 1.209 269 P CA -0.249 62.830 63.100 -0.034 0.000 0.776 269 P CB 0.729 32.455 31.700 0.044 0.000 0.876 270 L N 4.266 125.445 121.223 -0.074 0.000 2.362 270 L HA 0.546 4.886 4.340 0.000 0.000 0.275 270 L C -1.621 175.164 176.870 -0.143 0.000 0.998 270 L CA -0.621 54.185 54.840 -0.058 0.000 0.820 270 L CB 0.966 42.970 42.059 -0.091 0.000 1.270 270 L HN 0.223 nan 8.230 nan 0.000 0.415 271 Y N 5.327 125.505 120.300 -0.203 0.000 2.391 271 Y HA 0.612 5.162 4.550 0.000 0.000 0.341 271 Y C -0.430 175.307 175.900 -0.272 0.000 0.965 271 Y CA -0.842 57.073 58.100 -0.308 0.000 1.067 271 Y CB 1.974 40.108 38.460 -0.544 0.000 1.199 271 Y HN 0.310 nan 8.280 nan 0.000 0.450 272 I N 3.173 123.688 120.570 -0.092 0.000 2.389 272 I HA 0.262 4.432 4.170 0.000 0.000 0.288 272 I C -0.192 175.909 176.117 -0.027 0.000 0.999 272 I CA -0.831 60.452 61.300 -0.029 0.000 1.129 272 I CB 1.591 39.602 38.000 0.019 0.000 1.288 272 I HN 0.691 nan 8.210 nan 0.000 0.444 273 E N 4.312 124.506 120.200 -0.010 0.000 2.204 273 E HA 0.509 4.859 4.350 0.000 0.000 0.276 273 E C 0.634 177.278 176.600 0.073 0.000 0.974 273 E CA -0.396 56.027 56.400 0.038 0.000 0.815 273 E CB 1.315 31.105 29.700 0.150 0.000 1.119 273 E HN 0.824 nan 8.360 nan 0.000 0.393 274 G N 5.418 114.264 108.800 0.077 0.000 2.338 274 G HA2 -0.165 3.795 3.960 0.000 0.000 0.296 274 G HA3 -0.165 3.795 3.960 0.000 0.000 0.296 274 G C -1.429 173.536 174.900 0.109 0.000 1.040 274 G CA 0.093 45.237 45.100 0.074 0.000 1.004 274 G HN 0.626 nan 8.290 nan 0.000 0.509 275 P HA -0.000 nan 4.420 nan 0.000 0.218 275 P C 1.045 178.433 177.300 0.148 0.000 1.149 275 P CA 2.086 65.272 63.100 0.143 0.000 0.817 275 P CB 0.045 31.829 31.700 0.141 0.000 0.785 276 V N -4.181 115.817 119.914 0.141 0.000 3.130 276 V HA 0.764 4.884 4.120 0.000 0.000 0.310 276 V C -1.606 174.583 176.094 0.159 0.000 1.158 276 V CA -1.143 61.240 62.300 0.139 0.000 1.029 276 V CB 2.356 34.253 31.823 0.123 0.000 1.057 276 V HN -0.225 nan 8.190 nan 0.000 0.436 277 D N 1.317 121.814 120.400 0.161 0.000 2.476 277 D HA 0.667 5.307 4.640 0.000 0.000 0.251 277 D C 0.388 176.787 176.300 0.166 0.000 1.291 277 D CA 0.207 54.341 54.000 0.223 0.000 0.939 277 D CB 1.772 42.710 40.800 0.231 0.000 1.221 277 D HN 0.983 nan 8.370 nan 0.000 0.567 278 A N 2.204 125.091 122.820 0.112 0.000 2.238 278 A HA 0.457 4.777 4.320 0.000 0.000 0.208 278 A C 1.733 179.263 177.584 -0.091 0.000 1.177 278 A CA 0.711 52.743 52.037 -0.008 0.000 0.804 278 A CB -0.401 18.559 19.000 -0.067 0.000 0.823 278 A HN 1.081 nan 8.150 nan 0.000 0.482 279 G N -0.113 108.699 108.800 0.020 0.000 2.196 279 G HA2 -0.349 3.611 3.960 0.000 0.000 0.268 279 G HA3 -0.349 3.611 3.960 0.000 0.000 0.268 279 G C -0.025 174.489 174.900 -0.643 0.000 0.975 279 G CA 0.960 46.085 45.100 0.043 0.000 0.648 279 G HN 1.568 nan 8.290 nan 0.000 0.538 280 N N -2.471 115.534 118.700 -1.158 0.000 2.367 280 N HA 0.492 5.232 4.740 0.000 0.000 0.278 280 N C 0.437 175.280 175.510 -1.113 0.000 1.117 280 N CA -0.111 52.054 53.050 -1.476 0.000 0.867 280 N CB 1.116 39.200 38.487 -0.672 0.000 1.649 280 N HN 0.063 nan 8.380 nan 0.000 0.479 281 K N 0.609 120.528 120.400 -0.801 0.000 2.001 281 K HA -0.148 4.172 4.320 0.000 0.000 0.223 281 K C -0.969 175.502 176.600 -0.216 0.000 1.055 281 K CA 2.608 58.790 56.287 -0.175 0.000 0.965 281 K CB -0.926 31.612 32.500 0.063 0.000 0.730 281 K HN 0.531 nan 8.250 nan 0.000 0.449 282 P HA -0.132 nan 4.420 nan 0.000 0.215 282 P C 0.431 177.612 177.300 -0.199 0.000 1.153 282 P CA 1.477 64.460 63.100 -0.195 0.000 0.853 282 P CB -0.066 31.543 31.700 -0.152 0.000 0.788 283 D N -0.869 119.405 120.400 -0.210 0.000 2.144 283 D HA -0.153 4.487 4.640 0.000 0.000 0.200 283 D C 2.080 178.292 176.300 -0.146 0.000 0.978 283 D CA 1.037 54.937 54.000 -0.167 0.000 0.833 283 D CB -0.529 40.173 40.800 -0.164 0.000 0.961 283 D HN 0.131 nan 8.370 nan 0.000 0.470 284 Q N 0.765 120.464 119.800 -0.169 0.000 2.050 284 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 284 Q C 2.156 178.108 176.000 -0.080 0.000 0.980 284 Q CA 1.090 56.874 55.803 -0.032 0.000 0.840 284 Q CB -0.397 28.429 28.738 0.147 0.000 0.898 284 Q HN 0.300 nan 8.270 nan 0.000 0.424 285 I N 0.093 120.486 120.570 -0.296 0.000 2.208 285 I HA -0.256 3.914 4.170 0.000 0.000 0.245 285 I C 1.420 177.405 176.117 -0.220 0.000 1.097 285 I CA 0.862 61.884 61.300 -0.463 0.000 1.363 285 I CB -0.211 37.394 38.000 -0.658 0.000 1.051 285 I HN 0.146 nan 8.210 nan 0.000 0.413 289 T N 1.089 115.619 114.554 -0.041 0.000 2.720 289 T HA -0.184 4.166 4.350 0.000 0.000 0.268 289 T C 1.773 176.444 174.700 -0.048 0.000 1.037 289 T CA 1.949 64.014 62.100 -0.057 0.000 1.144 289 T CB -0.181 68.645 68.868 -0.071 0.000 0.864 289 T HN 0.425 nan 8.240 nan 0.000 0.444 290 A N 0.819 123.617 122.820 -0.036 0.000 1.930 290 A HA 0.035 4.355 4.320 0.000 0.000 0.217 290 A C 2.279 179.851 177.584 -0.020 0.000 1.175 290 A CA 1.000 53.020 52.037 -0.027 0.000 0.627 290 A CB -0.702 18.285 19.000 -0.022 0.000 0.815 290 A HN 0.530 nan 8.150 nan 0.000 0.443 291 I N -0.488 120.077 120.570 -0.009 0.000 2.179 291 I HA -0.224 3.946 4.170 0.000 0.000 0.242 291 I C 2.596 178.707 176.117 -0.010 0.000 1.088 291 I CA 1.750 63.050 61.300 0.001 0.000 1.357 291 I CB -0.674 37.343 38.000 0.028 0.000 1.051 291 I HN 0.239 nan 8.210 nan 0.000 0.409 292 T N 0.446 114.975 114.554 -0.042 0.000 2.684 292 T HA -0.253 4.097 4.350 0.000 0.000 0.267 292 T C 1.923 176.593 174.700 -0.050 0.000 1.036 292 T CA 1.571 63.616 62.100 -0.092 0.000 1.148 292 T CB -0.236 68.501 68.868 -0.218 0.000 0.863 292 T HN 0.266 nan 8.240 nan 0.000 0.436 293 K N 0.721 121.093 120.400 -0.046 0.000 2.044 293 K HA -0.228 4.092 4.320 0.000 0.000 0.210 293 K C 2.365 178.954 176.600 -0.018 0.000 1.049 293 K CA 1.846 58.115 56.287 -0.030 0.000 0.927 293 K CB -0.083 32.398 32.500 -0.031 0.000 0.713 293 K HN 0.200 nan 8.250 nan 0.000 0.443 294 E N 0.702 120.891 120.200 -0.018 0.000 2.072 294 E HA -0.114 4.236 4.350 0.000 0.000 0.190 294 E C 1.905 178.497 176.600 -0.012 0.000 0.982 294 E CA 1.081 57.471 56.400 -0.017 0.000 0.803 294 E CB -0.212 29.474 29.700 -0.022 0.000 0.755 294 E HN 0.350 nan 8.360 nan 0.000 0.453 295 L N 0.139 121.361 121.223 -0.001 0.000 2.043 295 L HA -0.235 4.105 4.340 0.000 0.000 0.212 295 L C 2.422 179.298 176.870 0.010 0.000 1.075 295 L CA 1.871 56.717 54.840 0.009 0.000 0.752 295 L CB -0.729 41.360 42.059 0.051 0.000 0.891 295 L HN 0.226 nan 8.230 nan 0.000 0.432 296 T N -1.318 113.248 114.554 0.020 0.000 2.777 296 T HA -0.185 4.165 4.350 0.000 0.000 0.266 296 T C 2.013 176.712 174.700 -0.001 0.000 1.040 296 T CA 1.010 63.120 62.100 0.017 0.000 1.141 296 T CB -0.171 68.707 68.868 0.017 0.000 0.868 296 T HN 0.251 nan 8.240 nan 0.000 0.444 297 R N 0.691 121.187 120.500 -0.006 0.000 2.091 297 R HA 0.003 4.343 4.340 0.000 0.000 0.238 297 R C 2.110 178.401 176.300 -0.014 0.000 1.136 297 R CA 1.163 57.256 56.100 -0.011 0.000 0.959 297 R CB -0.418 29.874 30.300 -0.013 0.000 0.856 297 R HN 0.366 nan 8.270 nan 0.000 0.437 298 L N -0.288 120.925 121.223 -0.017 0.000 2.551 298 L HA 0.071 4.411 4.340 0.000 0.000 0.228 298 L C 1.295 178.151 176.870 -0.024 0.000 1.153 298 L CA 0.725 55.552 54.840 -0.023 0.000 0.851 298 L CB -0.093 41.948 42.059 -0.030 0.000 0.959 298 L HN 0.590 nan 8.230 nan 0.000 0.451 299 G N 0.002 108.789 108.800 -0.021 0.000 2.160 299 G HA2 -0.315 3.645 3.960 0.000 0.000 0.251 299 G HA3 -0.315 3.645 3.960 0.000 0.000 0.251 299 G C 0.395 175.272 174.900 -0.037 0.000 1.008 299 G CA 0.487 45.572 45.100 -0.025 0.000 0.724 299 G HN 0.362 nan 8.290 nan 0.000 0.514 300 S N -0.560 115.115 115.700 -0.043 0.000 2.576 300 S HA 0.527 4.997 4.470 0.000 0.000 0.276 300 S C 1.654 176.198 174.600 -0.093 0.000 1.339 300 S CA 0.864 59.024 58.200 -0.066 0.000 1.039 300 S CB 1.071 64.230 63.200 -0.069 0.000 0.902 300 S HN 1.303 nan 8.310 nan 0.000 0.516 301 G N 2.810 111.540 108.800 -0.116 0.000 3.042 301 G HA2 0.229 4.189 3.960 0.000 0.000 0.212 301 G HA3 0.229 4.189 3.960 0.000 0.000 0.212 301 G C 0.053 174.799 174.900 -0.256 0.000 1.166 301 G CA -0.120 44.883 45.100 -0.161 0.000 0.767 301 G HN 0.621 nan 8.290 nan 0.000 0.546 302 V N 0.799 120.567 119.914 -0.243 0.000 2.583 302 V HA 0.304 4.424 4.120 0.000 0.000 0.287 302 V C 0.152 175.980 176.094 -0.443 0.000 1.051 302 V CA -0.269 61.846 62.300 -0.309 0.000 1.010 302 V CB 1.257 32.960 31.823 -0.200 0.000 0.988 302 V HN 0.169 nan 8.190 nan 0.000 0.478 303 K N 4.278 124.284 120.400 -0.656 0.000 2.238 303 K HA 0.790 5.110 4.320 0.000 0.000 0.239 303 K C -0.739 175.698 176.600 -0.273 0.000 0.987 303 K CA -0.753 55.021 56.287 -0.855 0.000 0.857 303 K CB 2.330 34.053 32.500 -1.295 0.000 1.154 303 K HN 0.719 nan 8.250 nan 0.000 0.439 304 I N -2.285 118.409 120.570 0.208 0.000 2.785 304 I HA 0.612 4.782 4.170 0.000 0.000 0.302 304 I C -0.930 175.291 176.117 0.173 0.000 1.069 304 I CA -1.208 60.175 61.300 0.138 0.000 1.045 304 I CB 2.031 40.108 38.000 0.128 0.000 1.236 304 I HN 0.112 nan 8.210 nan 0.000 0.429 305 V N 3.657 123.634 119.914 0.105 0.000 2.531 305 V HA 0.723 4.843 4.120 0.000 0.000 0.301 305 V C 0.576 176.739 176.094 0.115 0.000 1.034 305 V CA -0.588 61.785 62.300 0.123 0.000 0.865 305 V CB 1.364 33.235 31.823 0.079 0.000 0.995 305 V HN 1.014 nan 8.190 nan 0.000 0.424 306 A N 2.645 125.529 122.820 0.107 0.000 2.386 306 A HA 0.577 4.897 4.320 0.000 0.000 0.248 306 A C 0.378 177.947 177.584 -0.024 0.000 1.082 306 A CA 0.420 52.484 52.037 0.046 0.000 0.789 306 A CB 0.675 19.648 19.000 -0.044 0.000 1.025 306 A HN 0.951 nan 8.150 nan 0.000 0.490 307 D N -0.591 119.769 120.400 -0.065 0.000 2.714 307 D HA 0.094 4.734 4.640 0.000 0.000 0.136 307 D C -0.304 175.887 176.300 -0.181 0.000 1.483 307 D CA 0.152 54.082 54.000 -0.117 0.000 1.530 307 D CB -0.403 40.357 40.800 -0.067 0.000 1.795 307 D HN 0.473 nan 8.370 nan 0.000 0.226 308 E N 0.076 120.189 120.200 -0.144 0.000 2.442 308 E HA 0.207 4.557 4.350 0.000 0.000 0.262 308 E C -0.272 176.241 176.600 -0.146 0.000 1.004 308 E CA 0.678 56.918 56.400 -0.266 0.000 0.928 308 E CB -0.035 29.538 29.700 -0.212 0.000 0.937 308 E HN 0.426 nan 8.360 nan 0.000 0.446 309 W N -0.552 120.737 121.300 -0.018 0.000 1.839 309 W HA -0.327 4.333 4.660 0.000 0.000 0.248 309 W C 0.316 176.829 176.519 -0.009 0.000 0.999 309 W CA 0.259 57.637 57.345 0.054 0.000 0.444 309 W CB -1.575 28.000 29.460 0.190 0.000 2.008 309 W HN 0.526 nan 8.180 nan 0.000 1.324 310 C N 2.487 121.673 119.300 -0.190 0.000 2.288 310 C HA 0.387 4.847 4.460 0.000 0.000 0.328 310 C C 1.264 176.096 174.990 -0.263 0.000 1.071 310 C CA -0.251 58.477 59.018 -0.484 0.000 1.594 310 C CB -1.221 25.834 27.740 -1.141 0.000 1.700 310 C HN 0.273 nan 8.230 nan 0.000 0.436 311 N N 1.166 119.786 118.700 -0.133 0.000 2.513 311 N HA 0.076 4.816 4.740 0.000 0.000 0.196 311 N C 0.933 176.385 175.510 -0.097 0.000 1.041 311 N CA 0.923 53.898 53.050 -0.125 0.000 0.916 311 N CB -0.242 38.183 38.487 -0.103 0.000 1.172 311 N HN 0.728 nan 8.380 nan 0.000 0.444 312 T N -1.782 112.741 114.554 -0.052 0.000 2.881 312 T HA 0.155 4.505 4.350 0.000 0.000 0.278 312 T C 1.167 175.860 174.700 -0.012 0.000 0.982 312 T CA -0.652 61.437 62.100 -0.018 0.000 0.989 312 T CB 1.058 69.934 68.868 0.013 0.000 1.058 312 T HN 0.182 nan 8.240 nan 0.000 0.529 313 Y N 1.006 121.268 120.300 -0.063 0.000 2.102 313 Y HA -0.253 4.297 4.550 0.000 0.000 0.280 313 Y C 2.782 178.635 175.900 -0.078 0.000 1.178 313 Y CA 2.492 60.552 58.100 -0.067 0.000 1.146 313 Y CB -0.531 37.893 38.460 -0.061 0.000 0.968 313 Y HN 0.748 nan 8.280 nan 0.000 0.504 314 Q N 0.546 120.263 119.800 -0.138 0.000 2.119 314 Q HA -0.160 4.180 4.340 0.000 0.000 0.201 314 Q C 1.686 177.574 176.000 -0.187 0.000 0.972 314 Q CA 2.157 57.827 55.803 -0.221 0.000 0.847 314 Q CB -0.440 28.286 28.738 -0.021 0.000 0.903 314 Q HN 0.544 nan 8.270 nan 0.000 0.433 315 D N -0.083 120.277 120.400 -0.067 0.000 2.116 315 D HA -0.180 4.460 4.640 0.000 0.000 0.193 315 D C 1.825 178.164 176.300 0.064 0.000 0.998 315 D CA 1.486 55.522 54.000 0.059 0.000 0.836 315 D CB -0.257 40.576 40.800 0.054 0.000 0.951 315 D HN 0.363 nan 8.370 nan 0.000 0.449 316 I N 0.319 120.820 120.570 -0.115 0.000 2.208 316 I HA -0.245 3.925 4.170 0.000 0.000 0.245 316 I C 2.436 178.472 176.117 -0.135 0.000 1.097 316 I CA 0.601 61.829 61.300 -0.121 0.000 1.363 316 I CB -0.157 37.751 38.000 -0.153 0.000 1.051 316 I HN -0.100 nan 8.210 nan 0.000 0.413 317 V N 0.795 120.451 119.914 -0.431 0.000 2.287 317 V HA -0.323 3.797 4.120 0.000 0.000 0.248 317 V C 2.056 178.027 176.094 -0.206 0.000 1.053 317 V CA 2.127 64.073 62.300 -0.590 0.000 1.027 317 V CB -0.665 30.594 31.823 -0.940 0.000 0.646 317 V HN 0.421 nan 8.190 nan 0.000 0.447 318 D N -0.573 119.766 120.400 -0.102 0.000 2.117 318 D HA -0.116 4.524 4.640 0.000 0.000 0.198 318 D C 1.984 178.293 176.300 0.015 0.000 0.982 318 D CA 1.201 55.180 54.000 -0.035 0.000 0.828 318 D CB -0.330 40.455 40.800 -0.025 0.000 0.967 318 D HN 0.422 nan 8.370 nan 0.000 0.464 319 F N 1.171 121.092 119.950 -0.049 0.000 2.216 319 F HA -0.122 4.405 4.527 0.000 0.000 0.300 319 F C 2.591 178.394 175.800 0.005 0.000 1.085 319 F CA 0.986 58.978 58.000 -0.012 0.000 1.326 319 F CB -0.610 38.393 39.000 0.005 0.000 1.027 319 F HN -0.087 nan 8.300 nan 0.000 0.497 320 T N -0.922 113.755 114.554 0.205 0.000 2.770 320 T HA -0.140 4.210 4.350 0.000 0.000 0.263 320 T C 1.476 176.250 174.700 0.123 0.000 1.039 320 T CA 1.478 63.687 62.100 0.182 0.000 1.142 320 T CB -0.297 68.733 68.868 0.270 0.000 0.868 320 T HN 0.097 nan 8.240 nan 0.000 0.435 321 D N 1.691 122.144 120.400 0.089 0.000 2.182 321 D HA -0.024 4.616 4.640 0.000 0.000 0.201 321 D C 2.065 178.367 176.300 0.003 0.000 0.986 321 D CA 1.020 55.040 54.000 0.033 0.000 0.847 321 D CB -0.338 40.464 40.800 0.003 0.000 0.942 321 D HN 0.411 nan 8.370 nan 0.000 0.467 322 A N 0.039 122.846 122.820 -0.022 0.000 2.206 322 A HA 0.311 4.631 4.320 0.000 0.000 0.211 322 A C 1.705 179.268 177.584 -0.035 0.000 1.158 322 A CA 1.005 53.010 52.037 -0.053 0.000 0.761 322 A CB -0.497 18.432 19.000 -0.119 0.000 0.801 322 A HN 0.240 nan 8.150 nan 0.000 0.473 323 G N 0.221 109.020 108.800 -0.002 0.000 2.323 323 G HA2 -0.292 3.668 3.960 0.000 0.000 0.292 323 G HA3 -0.292 3.668 3.960 0.000 0.000 0.292 323 G C 0.902 175.781 174.900 -0.034 0.000 1.040 323 G CA 1.105 46.202 45.100 -0.005 0.000 0.942 323 G HN 1.389 nan 8.290 nan 0.000 0.506 324 S N -2.130 113.562 115.700 -0.014 0.000 2.496 324 S HA 0.330 4.800 4.470 0.000 0.000 0.224 324 S C 1.282 175.864 174.600 -0.030 0.000 0.996 324 S CA 1.321 59.504 58.200 -0.027 0.000 0.927 324 S CB -0.297 62.884 63.200 -0.031 0.000 0.774 324 S HN 1.991 nan 8.310 nan 0.000 0.524 325 C N -0.994 118.277 119.300 -0.047 0.000 3.259 325 C HA 0.722 5.182 4.460 0.000 0.000 0.344 325 C C -0.477 174.423 174.990 -0.151 0.000 1.401 325 C CA -1.518 57.425 59.018 -0.126 0.000 1.219 325 C CB 0.076 27.853 27.740 0.061 0.000 1.521 325 C HN 0.465 nan 8.230 nan 0.000 0.455 329 Q N 2.868 122.683 119.800 0.026 0.000 2.323 329 Q HA 0.564 4.904 4.340 0.000 0.000 0.257 329 Q C -0.604 175.258 176.000 -0.228 0.000 1.022 329 Q CA -0.449 55.253 55.803 -0.169 0.000 0.919 329 Q CB 0.948 29.562 28.738 -0.206 0.000 1.220 329 Q HN 0.793 nan 8.270 nan 0.000 0.427 330 I N 5.069 125.497 120.570 -0.237 0.000 2.260 330 I HA 0.095 4.265 4.170 0.000 0.000 0.297 330 I C 0.285 176.263 176.117 -0.231 0.000 1.143 330 I CA -0.081 61.113 61.300 -0.177 0.000 1.271 330 I CB 0.294 38.238 38.000 -0.093 0.000 1.461 330 I HN 0.377 nan 8.210 nan 0.000 0.530 331 K N 5.358 125.621 120.400 -0.228 0.000 2.127 331 K HA 0.056 4.376 4.320 0.000 0.000 0.261 331 K C 1.563 178.027 176.600 -0.226 0.000 1.129 331 K CA -0.020 56.128 56.287 -0.232 0.000 0.993 331 K CB 0.438 32.814 32.500 -0.206 0.000 1.410 331 K HN 0.739 nan 8.250 nan 0.000 0.380 332 T N 1.271 115.700 114.554 -0.209 0.000 2.624 332 T HA -0.164 4.186 4.350 0.000 0.000 0.266 332 T C -1.090 173.290 174.700 -0.533 0.000 1.050 332 T CA 1.157 63.122 62.100 -0.224 0.000 1.163 332 T CB -1.114 67.731 68.868 -0.038 0.000 0.861 332 T HN 0.445 nan 8.240 nan 0.000 0.443 333 P HA 0.058 nan 4.420 nan 0.000 0.223 333 P C 0.977 177.964 177.300 -0.523 0.000 1.151 333 P CA 1.052 63.472 63.100 -1.133 0.000 0.787 333 P CB -0.204 31.030 31.700 -0.776 0.000 0.788 334 D N -1.069 119.130 120.400 -0.334 0.000 2.348 334 D HA -0.018 4.622 4.640 0.000 0.000 0.216 334 D C 1.425 177.627 176.300 -0.163 0.000 0.970 334 D CA 0.692 54.563 54.000 -0.216 0.000 0.889 334 D CB -0.266 40.426 40.800 -0.181 0.000 0.912 334 D HN 0.174 nan 8.370 nan 0.000 0.524 335 L N -0.238 120.889 121.223 -0.160 0.000 2.599 335 L HA 0.167 4.507 4.340 0.000 0.000 0.230 335 L C 1.744 178.587 176.870 -0.045 0.000 1.141 335 L CA 0.552 55.344 54.840 -0.081 0.000 0.877 335 L CB -0.439 41.585 42.059 -0.058 0.000 1.009 335 L HN 0.102 nan 8.230 nan 0.000 0.447 336 G N -0.692 108.078 108.800 -0.050 0.000 2.536 336 G HA2 -0.267 3.693 3.960 0.000 0.000 0.277 336 G HA3 -0.267 3.693 3.960 0.000 0.000 0.277 336 G C 0.551 175.549 174.900 0.163 0.000 1.155 336 G CA -0.353 44.774 45.100 0.045 0.000 0.960 336 G HN 0.601 nan 8.290 nan 0.000 0.544 337 G N 0.285 109.211 108.800 0.211 0.000 2.442 337 G HA2 0.568 4.528 3.960 0.000 0.000 0.249 337 G HA3 0.568 4.528 3.960 0.000 0.000 0.249 337 G C 1.415 176.477 174.900 0.271 0.000 1.263 337 G CA 0.309 45.625 45.100 0.361 0.000 0.846 337 G HN 1.592 nan 8.290 nan 0.000 0.555 338 I N 0.527 121.334 120.570 0.394 0.000 3.001 338 I HA -0.103 4.067 4.170 0.000 0.000 0.268 338 I C 1.994 178.279 176.117 0.280 0.000 1.267 338 I CA 0.768 62.245 61.300 0.294 0.000 1.472 338 I CB -0.431 37.716 38.000 0.246 0.000 1.089 338 I HN 0.666 nan 8.210 nan 0.000 0.468 339 H N 1.229 120.513 119.070 0.357 0.000 2.457 339 H HA -0.050 4.506 4.556 0.000 0.000 0.294 339 H C 1.238 176.708 175.328 0.236 0.000 1.064 339 H CA 1.241 57.528 56.048 0.399 0.000 1.330 339 H CB -1.086 28.961 29.762 0.476 0.000 1.395 339 H HN 0.413 nan 8.280 nan 0.000 0.541 340 N N 1.155 119.483 118.700 -0.619 0.000 2.289 340 N HA -0.068 4.672 4.740 0.000 0.000 0.184 340 N C 2.149 177.631 175.510 -0.047 0.000 1.016 340 N CA 1.089 53.945 53.050 -0.323 0.000 0.872 340 N CB -0.037 38.278 38.487 -0.286 0.000 0.973 340 N HN 0.442 nan 8.380 nan 0.000 0.433 341 I N 0.413 120.968 120.570 -0.024 0.000 2.202 341 I HA -0.201 3.969 4.170 0.000 0.000 0.242 341 I C 2.161 178.271 176.117 -0.011 0.000 1.091 341 I CA 0.667 61.973 61.300 0.009 0.000 1.368 341 I CB -0.368 37.644 38.000 0.020 0.000 1.058 341 I HN -0.128 nan 8.210 nan 0.000 0.410 342 V N 0.984 120.838 119.914 -0.099 0.000 2.252 342 V HA -0.334 3.786 4.120 0.000 0.000 0.249 342 V C 2.113 178.157 176.094 -0.084 0.000 1.056 342 V CA 2.182 64.324 62.300 -0.263 0.000 1.022 342 V CB -0.724 30.608 31.823 -0.818 0.000 0.641 342 V HN 0.419 nan 8.190 nan 0.000 0.445 343 D N 0.153 120.597 120.400 0.074 0.000 2.144 343 D HA -0.107 4.533 4.640 0.000 0.000 0.199 343 D C 2.216 178.755 176.300 0.398 0.000 0.984 343 D CA 1.605 55.746 54.000 0.235 0.000 0.834 343 D CB -0.313 40.509 40.800 0.037 0.000 0.955 343 D HN 0.460 nan 8.370 nan 0.000 0.465 344 A N 0.659 123.706 122.820 0.379 0.000 1.877 344 A HA -0.131 4.189 4.320 0.000 0.000 0.216 344 A C 2.545 180.282 177.584 0.255 0.000 1.186 344 A CA 1.192 53.444 52.037 0.359 0.000 0.620 344 A CB -0.745 18.389 19.000 0.222 0.000 0.822 344 A HN 0.144 nan 8.150 nan 0.000 0.443 345 V N 0.077 120.087 119.914 0.160 0.000 2.427 345 V HA -0.225 3.895 4.120 0.000 0.000 0.248 345 V C 2.543 178.722 176.094 0.141 0.000 1.051 345 V CA 1.809 64.180 62.300 0.119 0.000 1.048 345 V CB -0.677 31.178 31.823 0.053 0.000 0.666 345 V HN 0.549 nan 8.190 nan 0.000 0.456 346 L N -1.630 119.687 121.223 0.157 0.000 2.056 346 L HA -0.183 4.157 4.340 0.000 0.000 0.207 346 L C 2.439 179.431 176.870 0.205 0.000 1.078 346 L CA 1.808 56.741 54.840 0.154 0.000 0.749 346 L CB -0.619 41.545 42.059 0.174 0.000 0.901 346 L HN 0.359 nan 8.230 nan 0.000 0.433 347 Y N 0.249 120.681 120.300 0.221 0.000 2.070 347 Y HA -0.375 4.175 4.550 0.000 0.000 0.280 347 Y C 2.831 178.898 175.900 0.279 0.000 1.148 347 Y CA 1.936 60.213 58.100 0.294 0.000 1.125 347 Y CB -0.534 38.092 38.460 0.277 0.000 0.975 347 Y HN 0.170 nan 8.280 nan 0.000 0.492 348 C N 0.647 120.151 119.300 0.340 0.000 2.385 348 C HA -0.268 4.192 4.460 0.000 0.000 0.275 348 C C 2.469 177.522 174.990 0.106 0.000 1.207 348 C CA 1.650 60.801 59.018 0.221 0.000 1.760 348 C CB -1.440 26.409 27.740 0.182 0.000 2.051 348 C HN 0.632 nan 8.230 nan 0.000 0.467 349 N N 0.414 119.160 118.700 0.076 0.000 2.289 349 N HA -0.113 4.627 4.740 0.000 0.000 0.184 349 N C 1.682 177.159 175.510 -0.054 0.000 1.016 349 N CA 1.044 54.109 53.050 0.025 0.000 0.872 349 N CB -0.390 38.116 38.487 0.032 0.000 0.973 349 N HN 0.635 nan 8.380 nan 0.000 0.433 350 K N -0.296 120.016 120.400 -0.145 0.000 2.314 350 K HA 0.029 4.349 4.320 0.000 0.000 0.198 350 K C 0.126 176.357 176.600 -0.615 0.000 1.045 350 K CA 0.686 56.746 56.287 -0.378 0.000 0.988 350 K CB 0.146 32.349 32.500 -0.495 0.000 0.783 350 K HN 0.267 nan 8.250 nan 0.000 0.484 351 H N -0.468 118.491 119.070 -0.184 0.000 2.472 351 H HA 0.297 4.853 4.556 0.000 0.000 0.287 351 H C 0.156 175.459 175.328 -0.040 0.000 1.112 351 H CA 0.027 55.987 56.048 -0.146 0.000 1.021 351 H CB 0.849 30.452 29.762 -0.266 0.000 1.635 351 H HN 0.418 nan 8.280 nan 0.000 0.559 355 A N 2.865 125.765 122.820 0.133 0.000 2.276 355 A HA 0.425 4.745 4.320 0.000 0.000 0.300 355 A C -1.209 176.484 177.584 0.181 0.000 1.235 355 A CA -0.290 51.830 52.037 0.138 0.000 0.867 355 A CB 0.150 19.216 19.000 0.110 0.000 1.137 355 A HN 0.513 nan 8.150 nan 0.000 0.527 356 Y N 2.761 123.090 120.300 0.047 0.000 2.417 356 Y HA 0.380 4.930 4.550 0.000 0.000 0.336 356 Y C 0.084 176.015 175.900 0.053 0.000 0.961 356 Y CA -1.036 57.093 58.100 0.047 0.000 1.215 356 Y CB 0.849 39.346 38.460 0.061 0.000 1.120 356 Y HN 0.700 nan 8.280 nan 0.000 0.499 357 Q N 5.432 125.321 119.800 0.148 0.000 2.423 357 Q HA 0.386 4.726 4.340 0.000 0.000 0.235 357 Q C 0.182 176.122 176.000 -0.101 0.000 1.100 357 Q CA -0.052 55.739 55.803 -0.020 0.000 0.908 357 Q CB 0.397 29.165 28.738 0.050 0.000 1.312 357 Q HN 1.078 nan 8.270 nan 0.000 0.497 358 G N 1.752 110.300 108.800 -0.419 0.000 2.975 358 G HA2 0.774 4.734 3.960 0.000 0.000 0.159 358 G HA3 0.774 4.734 3.960 0.000 0.000 0.159 358 G C 0.067 174.872 174.900 -0.158 0.000 1.525 358 G CA 0.186 45.020 45.100 -0.442 0.000 1.075 358 G HN 0.826 nan 8.290 nan 0.000 0.574 359 G N -2.495 106.215 108.800 -0.149 0.000 2.334 359 G HA2 0.475 4.435 3.960 0.000 0.000 0.249 359 G HA3 0.475 4.435 3.960 0.000 0.000 0.249 359 G C -0.832 174.025 174.900 -0.071 0.000 1.327 359 G CA 0.651 45.695 45.100 -0.092 0.000 0.979 359 G HN 1.320 nan 8.290 nan 0.000 0.471 360 T N -1.616 112.912 114.554 -0.043 0.000 2.896 360 T HA 0.459 4.809 4.350 0.000 0.000 0.297 360 T C 1.742 176.415 174.700 -0.045 0.000 1.108 360 T CA 0.753 62.828 62.100 -0.042 0.000 1.004 360 T CB 0.812 69.665 68.868 -0.025 0.000 1.159 360 T HN 1.851 nan 8.240 nan 0.000 0.499 361 C N 2.560 121.803 119.300 -0.094 0.000 2.409 361 C HA 0.077 4.537 4.460 0.000 0.000 0.284 361 C C 1.870 176.852 174.990 -0.014 0.000 1.354 361 C CA 0.984 59.928 59.018 -0.124 0.000 1.787 361 C CB -1.759 25.772 27.740 -0.349 0.000 1.900 361 C HN 0.838 nan 8.230 nan 0.000 0.520 362 N N 1.800 120.513 118.700 0.022 0.000 2.313 362 N HA 0.082 4.822 4.740 0.000 0.000 0.207 362 N C 0.744 176.260 175.510 0.011 0.000 1.141 362 N CA -0.010 53.062 53.050 0.037 0.000 0.830 362 N CB -0.120 38.380 38.487 0.022 0.000 1.008 362 N HN 0.879 nan 8.380 nan 0.000 0.481 363 E N -1.769 118.450 120.200 0.033 0.000 3.751 363 E HA 0.369 4.719 4.350 0.000 0.000 0.281 363 E C -0.078 176.546 176.600 0.041 0.000 1.086 363 E CA -0.706 55.731 56.400 0.062 0.000 1.579 363 E CB 0.109 29.884 29.700 0.125 0.000 1.666 363 E HN 0.091 nan 8.360 nan 0.000 0.655 364 T N -3.055 111.525 114.554 0.043 0.000 2.831 364 T HA 0.146 4.496 4.350 0.000 0.000 0.287 364 T C 0.902 175.608 174.700 0.011 0.000 1.070 364 T CA -0.412 61.700 62.100 0.021 0.000 1.010 364 T CB 1.549 70.426 68.868 0.016 0.000 1.264 364 T HN 0.639 nan 8.240 nan 0.000 0.532 365 E N 0.791 120.993 120.200 0.004 0.000 2.106 365 E HA -0.101 4.249 4.350 0.000 0.000 0.192 365 E C 1.769 178.364 176.600 -0.008 0.000 0.984 365 E CA 1.258 57.657 56.400 -0.001 0.000 0.806 365 E CB -0.512 29.186 29.700 -0.003 0.000 0.750 365 E HN 0.787 nan 8.360 nan 0.000 0.458 366 I N 2.303 122.861 120.570 -0.019 0.000 2.202 366 I HA -0.247 3.923 4.170 0.000 0.000 0.242 366 I C 2.889 178.966 176.117 -0.067 0.000 1.091 366 I CA 1.477 62.752 61.300 -0.041 0.000 1.368 366 I CB -0.413 37.558 38.000 -0.048 0.000 1.058 366 I HN 0.188 nan 8.210 nan 0.000 0.410 367 S N 1.489 117.141 115.700 -0.079 0.000 2.370 367 S HA -0.197 4.273 4.470 0.000 0.000 0.226 367 S C 2.213 176.792 174.600 -0.035 0.000 1.033 367 S CA 1.054 59.175 58.200 -0.131 0.000 1.011 367 S CB -0.654 62.476 63.200 -0.117 0.000 0.852 367 S HN 0.412 nan 8.310 nan 0.000 0.457 368 A N 2.093 124.918 122.820 0.009 0.000 1.898 368 A HA 0.036 4.356 4.320 0.000 0.000 0.216 368 A C 2.347 179.950 177.584 0.032 0.000 1.181 368 A CA 1.357 53.414 52.037 0.033 0.000 0.620 368 A CB -0.731 18.286 19.000 0.028 0.000 0.819 368 A HN 0.557 nan 8.150 nan 0.000 0.442 369 R N -0.787 119.725 120.500 0.021 0.000 2.081 369 R HA -0.117 4.223 4.340 0.000 0.000 0.235 369 R C 2.141 178.496 176.300 0.091 0.000 1.131 369 R CA 1.995 58.125 56.100 0.050 0.000 0.960 369 R CB -0.514 29.805 30.300 0.031 0.000 0.856 369 R HN 0.507 nan 8.270 nan 0.000 0.436 370 T N -0.207 114.354 114.554 0.012 0.000 2.788 370 T HA -0.165 4.185 4.350 0.000 0.000 0.268 370 T C 1.912 176.633 174.700 0.035 0.000 1.044 370 T CA 1.331 63.418 62.100 -0.021 0.000 1.139 370 T CB -0.329 68.466 68.868 -0.121 0.000 0.867 370 T HN 0.392 nan 8.240 nan 0.000 0.454 371 C N 1.100 120.421 119.300 0.034 0.000 2.419 371 C HA 0.008 4.468 4.460 0.000 0.000 0.281 371 C C 2.807 177.830 174.990 0.054 0.000 1.336 371 C CA 0.018 59.070 59.018 0.056 0.000 1.770 371 C CB -1.241 26.547 27.740 0.080 0.000 1.929 371 C HN 0.368 nan 8.230 nan 0.000 0.509 372 V N -0.108 119.843 119.914 0.062 0.000 2.407 372 V HA -0.233 3.887 4.120 0.000 0.000 0.248 372 V C 2.390 178.455 176.094 -0.047 0.000 1.055 372 V CA 1.888 64.190 62.300 0.004 0.000 1.049 372 V CB -0.796 31.010 31.823 -0.028 0.000 0.662 372 V HN 0.647 nan 8.190 nan 0.000 0.455 373 H N -0.890 118.152 119.070 -0.047 0.000 2.395 373 H HA -0.050 4.506 4.556 0.000 0.000 0.299 373 H C 2.410 177.696 175.328 -0.071 0.000 1.070 373 H CA 1.668 57.680 56.048 -0.060 0.000 1.356 373 H CB 0.051 29.767 29.762 -0.076 0.000 1.401 373 H HN 0.302 nan 8.280 nan 0.000 0.524 374 V N 1.263 121.201 119.914 0.040 0.000 2.332 374 V HA -0.276 3.844 4.120 0.000 0.000 0.248 374 V C 2.798 178.865 176.094 -0.044 0.000 1.055 374 V CA 1.711 63.991 62.300 -0.033 0.000 1.038 374 V CB -0.873 30.936 31.823 -0.022 0.000 0.651 374 V HN 0.464 nan 8.190 nan 0.000 0.450 375 A N -0.587 122.222 122.820 -0.019 0.000 1.929 375 A HA -0.078 4.242 4.320 0.000 0.000 0.216 375 A C 2.161 179.727 177.584 -0.030 0.000 1.176 375 A CA 1.438 53.466 52.037 -0.015 0.000 0.628 375 A CB -0.451 18.554 19.000 0.008 0.000 0.816 375 A HN 0.510 nan 8.150 nan 0.000 0.444 376 L N -0.938 120.253 121.223 -0.054 0.000 2.201 376 L HA -0.120 4.220 4.340 0.000 0.000 0.212 376 L C 2.932 179.777 176.870 -0.042 0.000 1.105 376 L CA 0.835 55.638 54.840 -0.061 0.000 0.775 376 L CB -0.357 41.636 42.059 -0.110 0.000 0.913 376 L HN 0.442 nan 8.230 nan 0.000 0.440 377 A N -0.182 122.612 122.820 -0.043 0.000 1.861 377 A HA 0.040 4.360 4.320 0.000 0.000 0.212 377 A C 2.455 180.011 177.584 -0.046 0.000 1.199 377 A CA 1.203 53.218 52.037 -0.038 0.000 0.613 377 A CB -0.652 18.317 19.000 -0.051 0.000 0.846 377 A HN 0.307 nan 8.150 nan 0.000 0.446 378 A N -1.313 121.462 122.820 -0.076 0.000 2.014 378 A HA 0.120 4.440 4.320 0.000 0.000 0.218 378 A C 0.886 178.460 177.584 -0.016 0.000 1.163 378 A CA 0.723 52.719 52.037 -0.068 0.000 0.652 378 A CB -0.187 18.752 19.000 -0.101 0.000 0.808 378 A HN 0.457 nan 8.150 nan 0.000 0.449 379 R N -1.736 118.759 120.500 -0.008 0.000 3.076 379 R HA -0.105 4.235 4.340 0.000 0.000 0.261 379 R C -2.713 173.605 176.300 0.029 0.000 0.930 379 R CA 0.795 56.902 56.100 0.011 0.000 0.649 379 R CB -2.873 27.434 30.300 0.013 0.000 1.350 379 R HN 0.487 nan 8.270 nan 0.000 0.453 385 I N 5.627 126.244 120.570 0.079 0.000 2.505 385 I HA 0.345 4.515 4.170 0.000 0.000 0.287 385 I C 0.068 176.186 176.117 0.002 0.000 1.104 385 I CA 0.203 61.534 61.300 0.050 0.000 1.387 385 I CB 0.121 38.176 38.000 0.092 0.000 1.404 385 I HN 0.662 nan 8.210 nan 0.000 0.528 386 K N 7.615 128.015 120.400 -0.000 0.000 2.578 386 K HA 0.647 4.967 4.320 0.000 0.000 0.287 386 K C -3.226 173.369 176.600 -0.009 0.000 1.010 386 K CA -1.512 54.766 56.287 -0.015 0.000 0.889 386 K CB 2.239 34.740 32.500 0.001 0.000 1.514 386 K HN 0.062 nan 8.250 nan 0.000 0.424 387 P HA 0.362 nan 4.420 nan 0.000 0.328 387 P C 0.066 177.349 177.300 -0.029 0.000 1.305 387 P CA 0.385 63.476 63.100 -0.015 0.000 0.745 387 P CB 0.338 32.042 31.700 0.006 0.000 1.462 391 F N 1.228 121.147 119.950 -0.051 0.000 2.565 391 F HA -0.402 4.125 4.527 0.000 0.000 0.684 391 F C 1.397 177.171 175.800 -0.044 0.000 0.487 391 F CA 2.853 60.817 58.000 -0.061 0.000 0.725 391 F CB -1.066 37.897 39.000 -0.061 0.000 1.613 391 F HN 0.172 nan 8.300 nan 0.000 0.264 392 D N 0.889 121.055 120.400 -0.390 0.000 2.116 392 D HA -0.199 4.441 4.640 0.000 0.000 0.193 392 D C 1.722 177.808 176.300 -0.358 0.000 0.998 392 D CA 2.199 55.929 54.000 -0.451 0.000 0.836 392 D CB -0.391 40.323 40.800 -0.144 0.000 0.951 392 D HN 0.671 nan 8.370 nan 0.000 0.449 393 E N 0.589 120.663 120.200 -0.209 0.000 2.051 393 E HA -0.084 4.266 4.350 0.000 0.000 0.192 393 E C 2.282 178.794 176.600 -0.147 0.000 0.991 393 E CA 1.165 57.483 56.400 -0.135 0.000 0.799 393 E CB -0.661 28.996 29.700 -0.072 0.000 0.748 393 E HN 0.311 nan 8.360 nan 0.000 0.449 394 G N 1.070 109.769 108.800 -0.168 0.000 2.469 394 G HA2 -0.282 3.678 3.960 0.000 0.000 0.219 394 G HA3 -0.282 3.678 3.960 0.000 0.000 0.219 394 G C 1.542 176.340 174.900 -0.169 0.000 1.150 394 G CA 0.968 45.983 45.100 -0.141 0.000 0.763 394 G HN 0.185 nan 8.290 nan 0.000 0.561 395 L N 1.315 122.324 121.223 -0.356 0.000 2.046 395 L HA -0.040 4.300 4.340 0.000 0.000 0.208 395 L C 2.388 179.190 176.870 -0.112 0.000 1.077 395 L CA 2.255 56.922 54.840 -0.290 0.000 0.747 395 L CB -0.721 40.972 42.059 -0.610 0.000 0.896 395 L HN 0.272 nan 8.230 nan 0.000 0.432 396 N N 0.314 118.927 118.700 -0.146 0.000 2.069 396 N HA -0.245 4.495 4.740 0.000 0.000 0.191 396 N C 1.847 177.359 175.510 0.004 0.000 1.031 396 N CA 2.372 55.394 53.050 -0.047 0.000 0.852 396 N CB -0.328 38.115 38.487 -0.073 0.000 1.018 396 N HN 0.537 nan 8.380 nan 0.000 0.423 397 I N -0.298 120.260 120.570 -0.019 0.000 2.142 397 I HA -0.226 3.944 4.170 0.000 0.000 0.240 397 I C 2.209 178.342 176.117 0.026 0.000 1.078 397 I CA 0.852 62.153 61.300 0.001 0.000 1.343 397 I CB -0.181 37.813 38.000 -0.010 0.000 1.046 397 I HN -0.020 nan 8.210 nan 0.000 0.405 398 V N 0.004 119.942 119.914 0.039 0.000 2.346 398 V HA -0.238 3.882 4.120 0.000 0.000 0.244 398 V C 2.159 178.313 176.094 0.100 0.000 1.037 398 V CA 1.605 63.942 62.300 0.061 0.000 1.029 398 V CB -0.544 31.321 31.823 0.070 0.000 0.663 398 V HN 0.343 nan 8.190 nan 0.000 0.454 399 F N 1.714 121.646 119.950 -0.029 0.000 2.186 399 F HA -0.122 4.405 4.527 0.000 0.000 0.299 399 F C 2.194 177.979 175.800 -0.025 0.000 1.090 399 F CA 1.680 59.668 58.000 -0.020 0.000 1.307 399 F CB -0.177 38.812 39.000 -0.018 0.000 1.019 399 F HN 0.191 nan 8.300 nan 0.000 0.489 400 N N 0.420 119.186 118.700 0.110 0.000 2.216 400 N HA -0.085 4.655 4.740 0.000 0.000 0.183 400 N C 0.849 176.322 175.510 -0.061 0.000 1.017 400 N CA 0.721 53.774 53.050 0.005 0.000 0.861 400 N CB -0.506 38.015 38.487 0.057 0.000 0.986 400 N HN 0.370 nan 8.380 nan 0.000 0.428 404 R N 0.877 121.297 120.500 -0.133 0.000 2.075 404 R HA 0.070 4.410 4.340 0.000 0.000 0.232 404 R C 1.388 177.640 176.300 -0.080 0.000 1.126 404 R CA 1.921 57.973 56.100 -0.081 0.000 0.963 404 R CB -0.231 30.040 30.300 -0.049 0.000 0.858 404 R HN 0.119 nan 8.270 nan 0.000 0.435 405 T N 1.368 115.852 114.554 -0.117 0.000 2.777 405 T HA -0.045 4.305 4.350 0.000 0.000 0.266 405 T C 1.920 176.557 174.700 -0.106 0.000 1.040 405 T CA 0.945 62.967 62.100 -0.129 0.000 1.141 405 T CB -0.107 68.590 68.868 -0.285 0.000 0.868 405 T HN 0.131 nan 8.240 nan 0.000 0.444 406 I N 1.470 121.969 120.570 -0.119 0.000 2.163 406 I HA -0.243 3.927 4.170 0.000 0.000 0.243 406 I C 2.918 178.996 176.117 -0.064 0.000 1.085 406 I CA 1.293 62.538 61.300 -0.091 0.000 1.347 406 I CB -0.472 37.466 38.000 -0.104 0.000 1.044 406 I HN 0.207 nan 8.210 nan 0.000 0.408 407 A N 0.802 123.584 122.820 -0.065 0.000 1.902 407 A HA -0.162 4.159 4.320 0.000 0.000 0.217 407 A C 2.292 179.857 177.584 -0.030 0.000 1.181 407 A CA 1.390 53.400 52.037 -0.044 0.000 0.623 407 A CB -0.840 18.134 19.000 -0.043 0.000 0.818 407 A HN 0.385 nan 8.150 nan 0.000 0.443 408 L N -0.692 120.514 121.223 -0.028 0.000 2.046 408 L HA -0.192 4.148 4.340 0.000 0.000 0.208 408 L C 2.561 179.424 176.870 -0.011 0.000 1.077 408 L CA 1.124 55.956 54.840 -0.013 0.000 0.747 408 L CB -0.573 41.485 42.059 -0.003 0.000 0.896 408 L HN 0.371 nan 8.230 nan 0.000 0.432 409 L N -0.779 120.433 121.223 -0.018 0.000 2.083 409 L HA -0.249 4.091 4.340 0.000 0.000 0.209 409 L C 2.564 179.428 176.870 -0.011 0.000 1.083 409 L CA 1.268 56.100 54.840 -0.013 0.000 0.752 409 L CB -0.375 41.670 42.059 -0.023 0.000 0.899 409 L HN 0.341 nan 8.230 nan 0.000 0.433 410 Q N -1.067 118.724 119.800 -0.016 0.000 2.297 410 Q HA -0.046 4.294 4.340 0.000 0.000 0.204 410 Q C 1.043 177.038 176.000 -0.007 0.000 0.962 410 Q CA 0.472 56.268 55.803 -0.012 0.000 0.879 410 Q CB 0.040 28.768 28.738 -0.016 0.000 0.947 410 Q HN 0.389 nan 8.270 nan 0.000 0.462 411 T N 0.000 114.550 114.554 -0.007 0.000 3.816 411 T HA 0.000 4.350 4.350 0.000 0.000 0.228 411 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 411 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 411 T HN 0.000 nan 8.240 nan 0.000 0.658