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 1yi7_1_D DATA FIRST_RESID 2 DATA SEQUENCE SLIKNPILRG FNPDPSICRA DTDYYIATST FEWFPGVQIH HSKDLVNWHL DATA SEQUENCE VAHPLNRTSL LDXKGNPNSG GIWAPDLSYH DGKFWLIYTD VKVTDGXWKD DATA SEQUENCE CHNYLTTCES VDGVWSDPIT LNGSGFDASL FHDNDGKKYL VNXYWDQRTY DATA SEQUENCE NHNFYGIVLQ EYSDKEKKLI GKAKIIYKGT DIKYTEGPHI YHIGDYYYLF DATA SEQUENCE TAEGGTTYEH SETVARSKNI DGPYEIDPEY PLLTSWHDPR NSLQKCGHAS DATA SEQUENCE LVHTHTDEWY LAHLVGRPLP VGNQPVLEQR GYCPLGRETS IQRIEWVDNW DATA SEQUENCE PRVVGGKQGS VNVEAPKIPE VKWEKTYDEK DNFDSDKLNI NFQSLRIPLT DATA SEQUENCE ENIASLKAKK GNLRLYGKES LTSTFTQAFI ARRWQSFKFD ASTSVSFSPD DATA SEQUENCE TFQQAAGLTC YYNTENWSTI QVTWNEDKGR VIDIVCCDNF HFDXPLKSNV DATA SEQUENCE IPIPKDVEYI HLKVEVRVET YQYSYSFDGI NWSKVPAIFE SRKLSDDYVQ DATA SEQUENCE GGGFFTGAFV GINCIDITGN NKPADFDYFC YKEE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.008 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 2 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 3 L N 1.836 123.067 121.223 0.013 0.000 2.386 3 L HA 0.636 4.976 4.340 -0.000 0.000 0.271 3 L C -0.994 175.900 176.870 0.040 0.000 0.993 3 L CA -0.916 53.945 54.840 0.035 0.000 0.819 3 L CB 1.796 43.879 42.059 0.038 0.000 1.294 3 L HN 0.538 nan 8.230 nan 0.000 0.414 4 I N 2.713 123.320 120.570 0.062 0.000 2.588 4 I HA 0.080 4.250 4.170 -0.000 0.000 0.283 4 I C 0.128 176.292 176.117 0.079 0.000 1.119 4 I CA 0.073 61.421 61.300 0.080 0.000 1.419 4 I CB 0.637 38.702 38.000 0.108 0.000 1.394 4 I HN 0.400 nan 8.210 nan 0.000 0.562 5 K N 6.469 126.914 120.400 0.075 0.000 2.425 5 K HA 0.330 4.650 4.320 -0.000 0.000 0.259 5 K C -0.786 175.846 176.600 0.054 0.000 0.978 5 K CA -0.472 55.853 56.287 0.063 0.000 0.883 5 K CB 0.561 33.094 32.500 0.055 0.000 1.110 5 K HN 0.401 nan 8.250 nan 0.000 0.436 6 N N 4.222 122.951 118.700 0.049 0.000 2.515 6 N HA 0.378 5.118 4.740 -0.000 0.000 0.279 6 N C -2.464 173.057 175.510 0.018 0.000 1.164 6 N CA -1.510 51.552 53.050 0.020 0.000 0.982 6 N CB 0.940 39.446 38.487 0.031 0.000 1.170 6 N HN 0.417 nan 8.380 nan 0.000 0.474 7 P HA 0.244 nan 4.420 nan 0.000 0.278 7 P C 0.845 178.090 177.300 -0.092 0.000 1.238 7 P CA -0.382 62.676 63.100 -0.070 0.000 0.794 7 P CB 0.673 32.322 31.700 -0.084 0.000 0.955 8 I N -0.494 119.975 120.570 -0.168 0.000 2.716 8 I HA 0.081 4.251 4.170 -0.000 0.000 0.259 8 I C 0.211 176.154 176.117 -0.290 0.000 1.172 8 I CA 0.979 62.161 61.300 -0.196 0.000 1.478 8 I CB -0.369 37.423 38.000 -0.346 0.000 1.104 8 I HN 0.066 nan 8.210 nan 0.000 0.439 9 L N 2.359 123.355 121.223 -0.379 0.000 2.319 9 L HA 0.548 4.888 4.340 -0.000 0.000 0.281 9 L C -0.327 176.394 176.870 -0.249 0.000 1.005 9 L CA -0.451 54.144 54.840 -0.407 0.000 0.828 9 L CB 1.472 43.135 42.059 -0.660 0.000 1.227 9 L HN 0.091 nan 8.230 nan 0.000 0.415 10 R N 1.399 121.799 120.500 -0.166 0.000 2.573 10 R HA 0.755 5.095 4.340 -0.000 0.000 0.272 10 R C 0.467 176.697 176.300 -0.117 0.000 1.009 10 R CA 0.140 56.169 56.100 -0.117 0.000 1.059 10 R CB 1.630 31.882 30.300 -0.081 0.000 1.112 10 R HN 0.825 nan 8.270 nan 0.000 0.517 11 G N 1.396 110.144 108.800 -0.087 0.000 2.804 11 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.230 11 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.230 11 G C -0.544 174.345 174.900 -0.019 0.000 1.386 11 G CA -0.235 44.830 45.100 -0.058 0.000 0.875 11 G HN 0.626 nan 8.290 nan 0.000 0.557 12 F N 2.207 122.062 119.950 -0.158 0.000 2.408 12 F HA 0.294 4.821 4.527 -0.000 0.000 0.361 12 F C 0.613 176.385 175.800 -0.047 0.000 1.108 12 F CA 0.087 58.033 58.000 -0.090 0.000 0.982 12 F CB -0.397 38.536 39.000 -0.111 0.000 0.980 12 F HN 0.389 nan 8.300 nan 0.000 0.557 13 N N 6.920 125.519 118.700 -0.169 0.000 2.732 13 N HA 0.185 4.925 4.740 -0.000 0.000 0.230 13 N C -3.022 172.411 175.510 -0.128 0.000 1.487 13 N CA -0.671 52.218 53.050 -0.267 0.000 0.765 13 N CB 1.461 39.801 38.487 -0.245 0.000 1.384 13 N HN 0.268 nan 8.380 nan 0.000 0.530 14 P HA 0.356 nan 4.420 nan 0.000 0.281 14 P C -0.556 176.726 177.300 -0.030 0.000 1.281 14 P CA 0.047 63.161 63.100 0.024 0.000 0.811 14 P CB 0.759 32.543 31.700 0.141 0.000 1.154 15 D N -2.333 118.031 120.400 -0.060 0.000 2.697 15 D HA -0.106 4.534 4.640 -0.000 0.000 0.238 15 D C -2.055 174.282 176.300 0.061 0.000 1.152 15 D CA 0.441 54.356 54.000 -0.142 0.000 0.666 15 D CB -1.684 38.940 40.800 -0.295 0.000 1.037 15 D HN 0.347 nan 8.370 nan 0.000 0.423 16 P HA 0.074 nan 4.420 nan 0.000 0.271 16 P C -0.218 177.188 177.300 0.176 0.000 1.226 16 P CA 0.085 63.230 63.100 0.076 0.000 0.765 16 P CB 1.374 33.075 31.700 0.002 0.000 0.835 17 S N 4.316 120.111 115.700 0.159 0.000 2.520 17 S HA 0.420 4.890 4.470 -0.000 0.000 0.324 17 S C -0.277 174.440 174.600 0.194 0.000 1.069 17 S CA -0.894 57.416 58.200 0.183 0.000 1.121 17 S CB -0.399 62.921 63.200 0.199 0.000 0.971 17 S HN 0.426 nan 8.310 nan 0.000 0.463 18 I N 4.872 125.565 120.570 0.204 0.000 2.440 18 I HA 0.610 4.780 4.170 -0.000 0.000 0.294 18 I C -0.608 175.710 176.117 0.336 0.000 0.995 18 I CA -0.400 61.066 61.300 0.277 0.000 1.306 18 I CB 0.931 39.089 38.000 0.263 0.000 1.407 18 I HN 0.762 nan 8.210 nan 0.000 0.501 19 C N 8.104 127.659 119.300 0.425 0.000 2.608 19 C HA 0.517 4.977 4.460 -0.000 0.000 0.325 19 C C -0.502 174.753 174.990 0.442 0.000 1.147 19 C CA -0.667 58.620 59.018 0.448 0.000 1.359 19 C CB 1.302 29.355 27.740 0.520 0.000 1.912 19 C HN 0.953 nan 8.230 nan 0.000 0.466 20 R N 4.152 124.840 120.500 0.312 0.000 2.407 20 R HA 0.731 5.071 4.340 -0.000 0.000 0.303 20 R C -0.698 175.606 176.300 0.007 0.000 0.981 20 R CA -0.092 56.033 56.100 0.042 0.000 0.905 20 R CB 1.319 31.639 30.300 0.034 0.000 1.099 20 R HN 0.913 nan 8.270 nan 0.000 0.459 21 A N 4.507 127.206 122.820 -0.202 0.000 2.483 21 A HA 0.314 4.634 4.320 -0.000 0.000 0.308 21 A C -0.199 177.156 177.584 -0.383 0.000 1.291 21 A CA -0.353 51.367 52.037 -0.527 0.000 0.774 21 A CB 0.543 18.972 19.000 -0.952 0.000 1.134 21 A HN 1.052 nan 8.150 nan 0.000 0.471 22 D N 1.350 121.607 120.400 -0.237 0.000 4.344 22 D HA -0.267 4.373 4.640 -0.000 0.000 0.144 22 D C 1.211 177.317 176.300 -0.324 0.000 0.730 22 D CA 3.675 57.553 54.000 -0.203 0.000 1.156 22 D CB -0.945 39.755 40.800 -0.167 0.000 0.570 22 D HN 1.010 nan 8.370 nan 0.000 0.533 23 T N -1.685 112.647 114.554 -0.369 0.000 3.134 23 T HA 0.335 4.685 4.350 -0.000 0.000 0.260 23 T C -0.121 174.349 174.700 -0.384 0.000 1.027 23 T CA -0.069 61.739 62.100 -0.487 0.000 0.913 23 T CB 0.120 68.653 68.868 -0.559 0.000 1.046 23 T HN 0.226 nan 8.240 nan 0.000 0.553 24 D N 1.336 121.480 120.400 -0.426 0.000 2.175 24 D HA 0.360 5.000 4.640 -0.000 0.000 0.248 24 D C -1.061 174.774 176.300 -0.775 0.000 1.047 24 D CA -0.202 53.581 54.000 -0.360 0.000 0.883 24 D CB 1.221 41.952 40.800 -0.115 0.000 1.180 24 D HN 0.320 nan 8.370 nan 0.000 0.438 25 Y N 0.935 121.002 120.300 -0.389 0.000 2.364 25 Y HA 0.383 4.933 4.550 -0.000 0.000 0.340 25 Y C -0.501 175.225 175.900 -0.290 0.000 0.975 25 Y CA -0.838 57.134 58.100 -0.213 0.000 1.089 25 Y CB 1.300 39.685 38.460 -0.125 0.000 1.192 25 Y HN 0.234 nan 8.280 nan 0.000 0.454 26 Y N 2.657 123.234 120.300 0.461 0.000 2.499 26 Y HA 0.697 5.247 4.550 -0.000 0.000 0.347 26 Y C -0.605 175.546 175.900 0.419 0.000 0.987 26 Y CA -1.243 57.122 58.100 0.441 0.000 1.044 26 Y CB 1.894 40.525 38.460 0.285 0.000 1.245 26 Y HN 0.369 nan 8.280 nan 0.000 0.461 27 I N 2.243 123.107 120.570 0.490 0.000 2.466 27 I HA 0.670 4.840 4.170 -0.000 0.000 0.289 27 I C -0.668 175.555 176.117 0.177 0.000 1.026 27 I CA -0.956 60.481 61.300 0.227 0.000 1.078 27 I CB 1.827 39.785 38.000 -0.071 0.000 1.249 27 I HN 0.727 nan 8.210 nan 0.000 0.429 28 A N 4.256 127.154 122.820 0.131 0.000 2.305 28 A HA 0.829 5.149 4.320 -0.000 0.000 0.322 28 A C -0.076 177.520 177.584 0.020 0.000 1.187 28 A CA -0.374 51.694 52.037 0.052 0.000 0.825 28 A CB 0.793 19.823 19.000 0.051 0.000 1.164 28 A HN 0.709 nan 8.150 nan 0.000 0.498 29 T N -0.503 114.029 114.554 -0.037 0.000 2.924 29 T HA 0.680 5.030 4.350 -0.000 0.000 0.291 29 T C 0.142 174.769 174.700 -0.121 0.000 1.045 29 T CA -0.204 61.849 62.100 -0.077 0.000 1.015 29 T CB 1.169 69.964 68.868 -0.123 0.000 1.103 29 T HN 1.057 nan 8.240 nan 0.000 0.496 30 S N 0.760 116.387 115.700 -0.122 0.000 2.576 30 S HA 0.395 4.865 4.470 -0.000 0.000 0.276 30 S C 1.029 175.572 174.600 -0.094 0.000 1.339 30 S CA -0.077 58.013 58.200 -0.183 0.000 1.039 30 S CB 0.549 63.536 63.200 -0.354 0.000 0.902 30 S HN 1.096 nan 8.310 nan 0.000 0.516 31 T N -1.967 112.586 114.554 -0.002 0.000 3.016 31 T HA 0.331 4.681 4.350 -0.000 0.000 0.271 31 T C 0.499 175.653 174.700 0.757 0.000 0.968 31 T CA -0.257 62.090 62.100 0.410 0.000 0.891 31 T CB -0.819 68.173 68.868 0.206 0.000 1.149 31 T HN 0.545 nan 8.240 nan 0.000 0.524 32 F N 2.707 122.900 119.950 0.405 0.000 2.756 32 F HA -0.347 4.180 4.527 -0.000 0.000 0.240 32 F C 1.831 177.765 175.800 0.224 0.000 1.487 32 F CA 1.951 60.153 58.000 0.337 0.000 1.859 32 F CB -1.158 38.021 39.000 0.298 0.000 1.319 32 F HN 0.332 nan 8.300 nan 0.000 0.230 33 E N 0.743 121.120 120.200 0.295 0.000 2.502 33 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 33 E C -0.132 176.368 176.600 -0.168 0.000 1.062 33 E CA 0.445 56.834 56.400 -0.019 0.000 0.867 33 E CB -0.403 29.183 29.700 -0.190 0.000 0.888 33 E HN 0.510 nan 8.360 nan 0.000 0.510 34 W N 1.009 122.379 121.300 0.117 0.000 2.315 34 W HA 0.397 5.057 4.660 -0.000 0.000 0.316 34 W C -0.325 176.231 176.519 0.061 0.000 1.211 34 W CA -0.757 56.614 57.345 0.043 0.000 1.201 34 W CB 0.483 30.000 29.460 0.095 0.000 1.184 34 W HN -0.105 nan 8.180 nan 0.000 0.544 35 F N 6.382 126.399 119.950 0.111 0.000 2.520 35 F HA 0.550 5.077 4.527 -0.000 0.000 0.322 35 F C -2.014 173.739 175.800 -0.078 0.000 1.103 35 F CA -3.056 54.933 58.000 -0.019 0.000 0.926 35 F CB 1.462 40.419 39.000 -0.073 0.000 1.154 35 F HN 0.068 nan 8.300 nan 0.000 0.453 36 P HA 0.313 nan 4.420 nan 0.000 0.278 36 P C -0.715 176.226 177.300 -0.600 0.000 1.258 36 P CA -0.291 62.119 63.100 -1.151 0.000 0.811 36 P CB 1.286 32.488 31.700 -0.829 0.000 1.063 37 G N -0.534 107.903 108.800 -0.604 0.000 2.412 37 G HA2 0.486 4.446 3.960 -0.000 0.000 0.318 37 G HA3 0.486 4.446 3.960 -0.000 0.000 0.318 37 G C -0.641 174.103 174.900 -0.260 0.000 1.146 37 G CA -0.831 44.086 45.100 -0.304 0.000 0.882 37 G HN 0.421 nan 8.290 nan 0.000 0.501 38 V N 0.475 120.285 119.914 -0.174 0.000 3.497 38 V HA -0.190 3.930 4.120 -0.000 0.000 0.484 38 V C 0.129 176.089 176.094 -0.222 0.000 0.682 38 V CA 0.281 62.459 62.300 -0.202 0.000 2.014 38 V CB -1.340 30.302 31.823 -0.300 0.000 2.451 38 V HN 0.935 nan 8.190 nan 0.000 0.502 39 Q N 4.519 124.189 119.800 -0.216 0.000 2.304 39 Q HA 0.586 4.926 4.340 -0.000 0.000 0.260 39 Q C -0.124 175.672 176.000 -0.340 0.000 0.965 39 Q CA -0.126 55.422 55.803 -0.426 0.000 0.898 39 Q CB 1.951 30.508 28.738 -0.303 0.000 1.196 39 Q HN 0.739 nan 8.270 nan 0.000 0.402 40 I N 3.277 123.567 120.570 -0.466 0.000 2.382 40 I HA 0.243 4.413 4.170 -0.000 0.000 0.286 40 I C -0.613 175.339 176.117 -0.275 0.000 1.002 40 I CA -0.682 60.478 61.300 -0.235 0.000 1.135 40 I CB 0.994 38.871 38.000 -0.205 0.000 1.288 40 I HN 0.557 nan 8.210 nan 0.000 0.448 41 H N 4.028 123.106 119.070 0.013 0.000 2.499 41 H HA 0.468 5.024 4.556 -0.000 0.000 0.340 41 H C -0.564 174.976 175.328 0.353 0.000 1.148 41 H CA -0.400 55.715 56.048 0.112 0.000 1.215 41 H CB 1.435 31.289 29.762 0.152 0.000 1.529 41 H HN 0.487 nan 8.280 nan 0.000 0.510 42 H N 0.718 119.901 119.070 0.188 0.000 2.731 42 H HA 0.643 5.199 4.556 -0.000 0.000 0.368 42 H C -1.109 174.114 175.328 -0.175 0.000 1.168 42 H CA -0.616 55.402 56.048 -0.050 0.000 1.181 42 H CB 2.009 31.580 29.762 -0.319 0.000 1.743 42 H HN 0.567 nan 8.280 nan 0.000 0.547 43 S N 1.951 116.907 115.700 -1.240 0.000 2.547 43 S HA 0.250 4.720 4.470 -0.000 0.000 0.270 43 S C -0.089 174.045 174.600 -0.776 0.000 1.150 43 S CA -0.742 56.802 58.200 -1.093 0.000 0.850 43 S CB 1.678 63.633 63.200 -2.074 0.000 1.118 43 S HN 0.720 nan 8.310 nan 0.000 0.461 44 K N 1.340 121.556 120.400 -0.308 0.000 2.276 44 K HA 0.135 4.455 4.320 -0.000 0.000 0.198 44 K C 0.425 176.958 176.600 -0.112 0.000 1.052 44 K CA 1.125 57.361 56.287 -0.085 0.000 0.984 44 K CB -0.004 32.485 32.500 -0.019 0.000 0.836 44 K HN 0.802 nan 8.250 nan 0.000 0.490 45 D N -0.662 119.560 120.400 -0.297 0.000 2.469 45 D HA 0.081 4.721 4.640 -0.000 0.000 0.213 45 D C 0.926 176.990 176.300 -0.393 0.000 1.135 45 D CA -0.172 53.646 54.000 -0.302 0.000 0.834 45 D CB 0.074 40.728 40.800 -0.243 0.000 1.009 45 D HN 0.026 nan 8.370 nan 0.000 0.507 46 L N -0.827 120.080 121.223 -0.527 0.000 5.081 46 L HA -0.284 4.056 4.340 -0.000 0.000 0.423 46 L C 1.065 177.942 176.870 0.013 0.000 1.019 46 L CA 0.624 55.283 54.840 -0.302 0.000 1.223 46 L CB -1.570 40.260 42.059 -0.381 0.000 1.940 46 L HN 0.098 nan 8.230 nan 0.000 0.675 47 V N -1.381 118.447 119.914 -0.144 0.000 2.521 47 V HA 0.135 4.255 4.120 -0.000 0.000 0.239 47 V C 1.100 177.235 176.094 0.069 0.000 1.053 47 V CA 1.354 63.657 62.300 0.005 0.000 1.073 47 V CB 0.078 31.861 31.823 -0.066 0.000 0.746 47 V HN 0.330 nan 8.190 nan 0.000 0.476 48 N N -0.362 118.263 118.700 -0.124 0.000 2.408 48 N HA 0.320 5.060 4.740 -0.000 0.000 0.280 48 N C -1.646 173.874 175.510 0.018 0.000 1.002 48 N CA -0.214 52.849 53.050 0.022 0.000 0.907 48 N CB 1.661 40.078 38.487 -0.116 0.000 1.161 48 N HN 0.267 nan 8.380 nan 0.000 0.488 49 W N 0.517 122.010 121.300 0.321 0.000 2.844 49 W HA 0.362 5.022 4.660 -0.000 0.000 0.340 49 W C 0.206 176.860 176.519 0.225 0.000 1.093 49 W CA -0.585 56.897 57.345 0.227 0.000 1.212 49 W CB 1.029 30.537 29.460 0.080 0.000 1.422 49 W HN 0.520 nan 8.180 nan 0.000 0.515 50 H N -0.017 119.058 119.070 0.009 0.000 2.851 50 H HA 0.664 5.220 4.556 -0.000 0.000 0.372 50 H C -1.478 173.848 175.328 -0.003 0.000 1.158 50 H CA -1.537 54.478 56.048 -0.054 0.000 1.159 50 H CB 1.666 31.218 29.762 -0.351 0.000 1.757 50 H HN 0.366 nan 8.280 nan 0.000 0.546 51 L N 3.963 125.148 121.223 -0.063 0.000 2.361 51 L HA 0.116 4.456 4.340 -0.000 0.000 0.278 51 L C 0.515 177.137 176.870 -0.413 0.000 1.113 51 L CA 0.208 54.803 54.840 -0.409 0.000 0.849 51 L CB 0.873 42.744 42.059 -0.313 0.000 1.155 51 L HN 0.808 nan 8.230 nan 0.000 0.452 52 V N 2.094 121.726 119.914 -0.470 0.000 3.497 52 V HA 0.814 4.934 4.120 -0.000 0.000 0.272 52 V C 0.384 176.300 176.094 -0.297 0.000 1.474 52 V CA 0.473 62.537 62.300 -0.394 0.000 1.025 52 V CB -0.232 31.314 31.823 -0.461 0.000 0.820 52 V HN 0.909 nan 8.190 nan 0.000 0.437 53 A N -0.294 122.296 122.820 -0.382 0.000 2.612 53 A HA 0.866 5.186 4.320 -0.000 0.000 0.293 53 A C -1.584 175.661 177.584 -0.565 0.000 1.075 53 A CA -0.511 51.335 52.037 -0.318 0.000 0.680 53 A CB 1.182 20.055 19.000 -0.211 0.000 1.279 53 A HN 0.573 nan 8.150 nan 0.000 0.411 54 H N 1.010 119.947 119.070 -0.223 0.000 2.974 54 H HA 0.350 4.906 4.556 -0.000 0.000 0.285 54 H C -2.361 172.756 175.328 -0.351 0.000 1.227 54 H CA -1.157 54.714 56.048 -0.296 0.000 1.569 54 H CB 1.460 31.051 29.762 -0.284 0.000 1.648 54 H HN 0.385 nan 8.280 nan 0.000 0.521 55 P HA -0.161 nan 4.420 nan 0.000 0.216 55 P C 0.022 177.014 177.300 -0.513 0.000 1.150 55 P CA 1.203 63.898 63.100 -0.675 0.000 0.843 55 P CB 0.425 31.173 31.700 -1.587 0.000 0.787 56 L N 0.644 121.541 121.223 -0.542 0.000 2.422 56 L HA 0.209 4.549 4.340 -0.000 0.000 0.256 56 L C 0.575 177.113 176.870 -0.553 0.000 1.202 56 L CA -0.198 54.326 54.840 -0.526 0.000 1.119 56 L CB -0.532 41.138 42.059 -0.649 0.000 1.383 56 L HN 0.074 nan 8.230 nan 0.000 0.411 57 N N 1.991 120.492 118.700 -0.332 0.000 2.299 57 N HA 0.095 4.835 4.740 -0.000 0.000 0.246 57 N C -0.042 175.555 175.510 0.145 0.000 1.254 57 N CA -0.617 52.262 53.050 -0.284 0.000 0.879 57 N CB 0.601 38.989 38.487 -0.164 0.000 1.214 57 N HN 0.556 nan 8.380 nan 0.000 0.510 58 R N -2.636 117.983 120.500 0.198 0.000 2.739 58 R HA 0.512 4.852 4.340 -0.000 0.000 0.271 58 R C -0.486 175.921 176.300 0.178 0.000 1.010 58 R CA -0.710 55.516 56.100 0.210 0.000 0.897 58 R CB 0.237 30.590 30.300 0.089 0.000 1.236 58 R HN -0.231 nan 8.270 nan 0.000 0.466 59 T N 0.302 114.905 114.554 0.083 0.000 2.867 59 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 59 T C 1.671 176.378 174.700 0.012 0.000 1.057 59 T CA 2.035 64.149 62.100 0.024 0.000 1.136 59 T CB -0.244 68.602 68.868 -0.037 0.000 0.874 59 T HN 0.731 nan 8.240 nan 0.000 0.466 60 S N 0.965 116.672 115.700 0.010 0.000 2.474 60 S HA 0.109 4.579 4.470 -0.000 0.000 0.235 60 S C 1.915 176.501 174.600 -0.022 0.000 0.997 60 S CA 0.485 58.681 58.200 -0.007 0.000 0.949 60 S CB -0.482 62.721 63.200 0.005 0.000 0.766 60 S HN 0.405 nan 8.310 nan 0.000 0.517 61 L N -0.559 120.659 121.223 -0.009 0.000 2.202 61 L HA 0.428 4.768 4.340 -0.000 0.000 0.205 61 L C 0.093 176.929 176.870 -0.057 0.000 1.083 61 L CA 0.375 55.194 54.840 -0.034 0.000 0.790 61 L CB 0.268 42.274 42.059 -0.089 0.000 0.942 61 L HN 0.320 nan 8.230 nan 0.000 0.452 62 L N -0.146 121.078 121.223 0.001 0.000 2.596 62 L HA 0.440 4.780 4.340 -0.000 0.000 0.265 62 L C -1.340 175.593 176.870 0.105 0.000 0.962 62 L CA -0.237 54.636 54.840 0.055 0.000 0.891 62 L CB 1.293 43.376 42.059 0.040 0.000 1.248 62 L HN -0.152 nan 8.230 nan 0.000 0.410 66 G N 1.861 110.113 108.800 -0.914 0.000 2.184 66 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 66 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 66 G C -0.095 174.557 174.900 -0.413 0.000 0.975 66 G CA 0.429 44.904 45.100 -1.042 0.000 0.642 66 G HN 0.557 nan 8.290 nan 0.000 0.536 67 N N 2.259 120.799 118.700 -0.268 0.000 2.395 67 N HA 0.388 5.128 4.740 -0.000 0.000 0.246 67 N C -1.725 173.730 175.510 -0.092 0.000 1.246 67 N CA -0.613 52.366 53.050 -0.119 0.000 0.879 67 N CB 0.715 39.169 38.487 -0.054 0.000 1.098 67 N HN 0.272 nan 8.380 nan 0.000 0.444 68 P HA 0.058 nan 4.420 nan 0.000 0.272 68 P C -0.608 176.712 177.300 0.034 0.000 1.230 68 P CA -0.319 62.785 63.100 0.007 0.000 0.788 68 P CB 0.532 32.252 31.700 0.034 0.000 0.949 69 N N 0.514 119.234 118.700 0.032 0.000 2.412 69 N HA -0.027 4.713 4.740 -0.000 0.000 0.254 69 N C 0.641 176.195 175.510 0.073 0.000 1.232 69 N CA 0.635 53.705 53.050 0.032 0.000 0.880 69 N CB -0.489 38.024 38.487 0.043 0.000 1.076 69 N HN 0.365 nan 8.380 nan 0.000 0.458 70 S N -1.386 114.372 115.700 0.097 0.000 3.382 70 S HA -0.145 4.325 4.470 -0.000 0.000 0.293 70 S C 0.842 175.810 174.600 0.613 0.000 1.262 70 S CA 1.045 59.354 58.200 0.182 0.000 0.969 70 S CB -1.310 61.779 63.200 -0.185 0.000 1.136 70 S HN 0.907 nan 8.310 nan 0.000 0.635 71 G N -0.167 108.912 108.800 0.466 0.000 2.574 71 G HA2 0.713 4.673 3.960 -0.000 0.000 0.248 71 G HA3 0.713 4.673 3.960 -0.000 0.000 0.248 71 G C 0.879 176.055 174.900 0.461 0.000 1.422 71 G CA 0.308 45.691 45.100 0.472 0.000 1.051 71 G HN 1.485 nan 8.290 nan 0.000 0.560 72 G N -0.819 108.124 108.800 0.238 0.000 2.531 72 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.274 72 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.274 72 G C 0.036 175.070 174.900 0.222 0.000 1.159 72 G CA 0.140 45.361 45.100 0.202 0.000 0.969 72 G HN 0.849 nan 8.290 nan 0.000 0.554 73 I N 1.409 122.061 120.570 0.135 0.000 2.406 73 I HA 0.323 4.493 4.170 -0.000 0.000 0.293 73 I C 0.447 176.388 176.117 -0.292 0.000 1.101 73 I CA -0.544 60.760 61.300 0.008 0.000 1.334 73 I CB -0.443 37.531 38.000 -0.042 0.000 1.421 73 I HN 0.427 nan 8.210 nan 0.000 0.513 74 W N 4.393 125.433 121.300 -0.433 0.000 2.119 74 W HA 0.552 5.212 4.660 -0.000 0.000 0.530 74 W C 0.605 176.923 176.519 -0.335 0.000 1.988 74 W CA -0.707 56.298 57.345 -0.566 0.000 2.234 74 W CB -0.065 29.254 29.460 -0.235 0.000 2.045 74 W HN 0.492 nan 8.180 nan 0.000 0.754 75 A N 3.957 126.805 122.820 0.047 0.000 2.580 75 A HA 0.191 4.511 4.320 -0.000 0.000 0.244 75 A C -2.015 175.670 177.584 0.169 0.000 1.045 75 A CA -0.349 51.721 52.037 0.057 0.000 0.761 75 A CB -1.266 17.828 19.000 0.156 0.000 0.962 75 A HN 0.208 nan 8.150 nan 0.000 0.512 76 P HA 0.485 nan 4.420 nan 0.000 0.285 76 P C -1.247 176.198 177.300 0.242 0.000 1.285 76 P CA -0.445 62.759 63.100 0.174 0.000 0.854 76 P CB 1.455 33.203 31.700 0.080 0.000 1.180 77 D N 0.068 120.618 120.400 0.249 0.000 2.620 77 D HA 0.421 5.061 4.640 -0.000 0.000 0.252 77 D C -1.540 174.925 176.300 0.275 0.000 1.207 77 D CA -0.450 53.717 54.000 0.278 0.000 0.884 77 D CB 0.558 41.540 40.800 0.304 0.000 1.262 77 D HN 0.039 nan 8.370 nan 0.000 0.552 78 L N 3.847 125.238 121.223 0.279 0.000 2.296 78 L HA 0.710 5.050 4.340 -0.000 0.000 0.286 78 L C -0.769 176.354 176.870 0.422 0.000 1.023 78 L CA -0.134 54.922 54.840 0.360 0.000 0.812 78 L CB 1.246 43.496 42.059 0.319 0.000 1.223 78 L HN 0.519 nan 8.230 nan 0.000 0.421 79 S N 3.568 119.583 115.700 0.526 0.000 2.632 79 S HA 0.670 5.140 4.470 -0.000 0.000 0.289 79 S C -1.265 173.680 174.600 0.575 0.000 1.115 79 S CA -0.686 57.814 58.200 0.500 0.000 0.889 79 S CB 1.590 65.059 63.200 0.449 0.000 1.116 79 S HN 0.518 nan 8.310 nan 0.000 0.486 80 Y N 0.544 120.965 120.300 0.203 0.000 2.338 80 Y HA 0.699 5.249 4.550 -0.000 0.000 0.333 80 Y C -0.980 174.898 175.900 -0.037 0.000 0.968 80 Y CA -0.295 57.789 58.100 -0.027 0.000 1.123 80 Y CB 1.448 39.739 38.460 -0.281 0.000 1.165 80 Y HN 1.102 nan 8.280 nan 0.000 0.452 81 H N 3.673 122.378 119.070 -0.609 0.000 3.094 81 H HA 0.270 4.826 4.556 0.000 0.000 0.346 81 H C -0.923 174.242 175.328 -0.271 0.000 1.238 81 H CA -0.413 55.295 56.048 -0.567 0.000 1.209 81 H CB 1.208 30.312 29.762 -1.096 0.000 1.911 81 H HN 0.685 nan 8.280 nan 0.000 0.540 82 D N 3.092 123.272 120.400 -0.368 0.000 2.837 82 D HA -0.168 4.472 4.640 -0.000 0.000 0.230 82 D C 1.066 177.238 176.300 -0.212 0.000 1.152 82 D CA 1.889 55.815 54.000 -0.123 0.000 0.736 82 D CB -1.397 39.522 40.800 0.197 0.000 1.084 82 D HN 1.151 nan 8.370 nan 0.000 0.429 83 G N -0.009 108.508 108.800 -0.472 0.000 2.155 83 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.257 83 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.257 83 G C 0.222 174.904 174.900 -0.364 0.000 0.983 83 G CA 1.231 46.100 45.100 -0.384 0.000 0.676 83 G HN 0.811 nan 8.290 nan 0.000 0.528 84 K N -1.150 118.934 120.400 -0.527 0.000 2.480 84 K HA 0.771 5.091 4.320 -0.000 0.000 0.258 84 K C -0.763 175.614 176.600 -0.370 0.000 0.990 84 K CA -1.393 54.668 56.287 -0.377 0.000 0.857 84 K CB 1.325 33.573 32.500 -0.421 0.000 1.384 84 K HN -0.038 nan 8.250 nan 0.000 0.446 85 F N 0.677 120.592 119.950 -0.058 0.000 2.399 85 F HA 0.359 4.886 4.527 -0.000 0.000 0.342 85 F C -0.520 175.282 175.800 0.002 0.000 1.106 85 F CA 0.003 58.090 58.000 0.146 0.000 1.196 85 F CB 0.704 39.757 39.000 0.088 0.000 1.163 85 F HN 0.378 nan 8.300 nan 0.000 0.547 86 W N 4.827 126.402 121.300 0.458 0.000 2.600 86 W HA 0.601 5.261 4.660 0.000 0.000 0.325 86 W C -1.414 175.397 176.519 0.487 0.000 1.034 86 W CA -0.779 56.827 57.345 0.435 0.000 1.226 86 W CB 1.364 31.035 29.460 0.352 0.000 1.379 86 W HN 0.139 nan 8.180 nan 0.000 0.466 87 L N 5.743 127.367 121.223 0.667 0.000 2.319 87 L HA 0.593 4.933 4.340 -0.000 0.000 0.281 87 L C -0.941 176.145 176.870 0.360 0.000 1.005 87 L CA -0.886 54.191 54.840 0.394 0.000 0.828 87 L CB 0.484 42.547 42.059 0.006 0.000 1.227 87 L HN 0.218 nan 8.230 nan 0.000 0.415 88 I N 6.269 127.019 120.570 0.299 0.000 2.365 88 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 88 I C -0.384 175.902 176.117 0.281 0.000 1.004 88 I CA -0.374 61.059 61.300 0.221 0.000 1.311 88 I CB 0.711 38.807 38.000 0.161 0.000 1.401 88 I HN 0.709 nan 8.210 nan 0.000 0.491 89 Y N 2.580 122.956 120.300 0.128 0.000 2.588 89 Y HA 0.746 5.296 4.550 0.000 0.000 0.343 89 Y C -0.836 175.164 175.900 0.167 0.000 1.065 89 Y CA -1.074 57.097 58.100 0.119 0.000 1.038 89 Y CB 1.431 39.926 38.460 0.058 0.000 1.297 89 Y HN 0.388 nan 8.280 nan 0.000 0.467 90 T N 2.376 117.101 114.554 0.286 0.000 2.841 90 T HA 0.261 4.611 4.350 -0.000 0.000 0.285 90 T C -1.790 173.037 174.700 0.212 0.000 0.991 90 T CA -0.529 61.664 62.100 0.155 0.000 0.966 90 T CB 1.149 70.082 68.868 0.108 0.000 0.962 90 T HN 0.685 nan 8.240 nan 0.000 0.438 91 D N 3.096 123.628 120.400 0.220 0.000 2.427 91 D HA 0.333 4.972 4.640 -0.000 0.000 0.226 91 D C -0.451 175.846 176.300 -0.006 0.000 1.076 91 D CA -0.475 53.638 54.000 0.187 0.000 0.849 91 D CB 0.784 41.786 40.800 0.335 0.000 1.052 91 D HN 0.160 nan 8.370 nan 0.000 0.515 92 V N 5.968 125.788 119.914 -0.156 0.000 2.432 92 V HA 0.166 4.286 4.120 -0.000 0.000 0.271 92 V C 1.326 177.325 176.094 -0.157 0.000 1.046 92 V CA -0.298 61.790 62.300 -0.353 0.000 0.945 92 V CB 1.400 32.696 31.823 -0.877 0.000 0.992 92 V HN 0.467 nan 8.190 nan 0.000 0.471 93 K N 3.256 123.556 120.400 -0.167 0.000 2.334 93 K HA 0.260 4.580 4.320 -0.000 0.000 0.195 93 K C -0.044 176.504 176.600 -0.086 0.000 1.045 93 K CA 0.569 56.805 56.287 -0.085 0.000 1.004 93 K CB 0.921 33.385 32.500 -0.060 0.000 0.837 93 K HN 0.452 nan 8.250 nan 0.000 0.510 94 V N 2.018 121.849 119.914 -0.139 0.000 2.525 94 V HA 0.159 4.279 4.120 -0.000 0.000 0.299 94 V C 0.445 176.488 176.094 -0.085 0.000 1.034 94 V CA -0.490 61.757 62.300 -0.088 0.000 0.863 94 V CB 1.753 33.519 31.823 -0.095 0.000 0.999 94 V HN 0.264 nan 8.190 nan 0.000 0.423 95 T N -1.261 113.310 114.554 0.027 0.000 3.085 95 T HA 0.335 4.685 4.350 -0.000 0.000 0.264 95 T C -0.056 174.751 174.700 0.177 0.000 1.019 95 T CA -0.073 62.110 62.100 0.138 0.000 0.910 95 T CB 0.191 69.195 68.868 0.226 0.000 1.059 95 T HN 0.534 nan 8.240 nan 0.000 0.542 96 D N -0.750 119.729 120.400 0.131 0.000 2.622 96 D HA 0.584 5.224 4.640 -0.000 0.000 0.255 96 D C 0.134 176.533 176.300 0.165 0.000 1.246 96 D CA 0.952 55.054 54.000 0.170 0.000 0.795 96 D CB 1.632 42.512 40.800 0.135 0.000 1.369 96 D HN 0.470 nan 8.370 nan 0.000 0.425 100 K N 1.453 121.355 120.400 -0.830 0.000 3.271 100 K HA 0.244 4.564 4.320 -0.000 0.000 0.192 100 K C -0.963 175.287 176.600 -0.583 0.000 1.108 100 K CA -0.147 55.657 56.287 -0.806 0.000 0.902 100 K CB -0.194 31.570 32.500 -1.228 0.000 0.889 100 K HN 0.194 nan 8.250 nan 0.000 0.520 101 D N 1.006 121.164 120.400 -0.403 0.000 2.658 101 D HA -0.056 4.584 4.640 -0.000 0.000 0.230 101 D C 0.163 176.184 176.300 -0.466 0.000 1.118 101 D CA 0.976 54.728 54.000 -0.413 0.000 0.848 101 D CB 0.154 40.752 40.800 -0.336 0.000 1.160 101 D HN 0.515 nan 8.370 nan 0.000 0.497 102 C N 1.372 120.317 119.300 -0.593 0.000 3.320 102 C HA 0.638 5.098 4.460 -0.000 0.000 0.335 102 C C -1.573 172.936 174.990 -0.801 0.000 1.430 102 C CA -0.931 57.745 59.018 -0.570 0.000 1.271 102 C CB 1.837 29.324 27.740 -0.422 0.000 1.609 102 C HN 0.677 nan 8.230 nan 0.000 0.457 103 H N 1.362 120.310 119.070 -0.203 0.000 2.877 103 H HA 0.499 5.055 4.556 -0.000 0.000 0.347 103 H C -1.156 173.836 175.328 -0.560 0.000 1.042 103 H CA -0.294 55.534 56.048 -0.366 0.000 1.276 103 H CB 1.801 31.367 29.762 -0.327 0.000 1.681 103 H HN 0.671 nan 8.280 nan 0.000 0.521 104 N N 2.344 120.737 118.700 -0.512 0.000 2.487 104 N HA 0.305 5.045 4.740 -0.000 0.000 0.292 104 N C -0.769 174.259 175.510 -0.802 0.000 1.108 104 N CA -0.167 52.591 53.050 -0.487 0.000 0.956 104 N CB 1.544 39.890 38.487 -0.235 0.000 1.176 104 N HN 0.442 nan 8.380 nan 0.000 0.484 105 Y N -0.143 119.902 120.300 -0.426 0.000 2.588 105 Y HA 0.497 5.047 4.550 0.000 0.000 0.343 105 Y C -0.534 175.146 175.900 -0.368 0.000 1.065 105 Y CA -1.113 56.697 58.100 -0.485 0.000 1.038 105 Y CB 1.574 39.486 38.460 -0.914 0.000 1.297 105 Y HN 0.273 nan 8.280 nan 0.000 0.467 106 L N 1.548 122.789 121.223 0.030 0.000 2.341 106 L HA 0.850 5.190 4.340 -0.000 0.000 0.278 106 L C -0.565 176.452 176.870 0.245 0.000 1.005 106 L CA -0.059 54.855 54.840 0.122 0.000 0.818 106 L CB 1.875 43.953 42.059 0.032 0.000 1.259 106 L HN 0.705 nan 8.230 nan 0.000 0.418 107 T N 2.510 117.279 114.554 0.358 0.000 2.903 107 T HA 0.846 5.196 4.350 -0.000 0.000 0.299 107 T C -0.684 174.314 174.700 0.496 0.000 1.093 107 T CA 0.248 62.589 62.100 0.402 0.000 1.002 107 T CB 1.265 70.401 68.868 0.446 0.000 1.127 107 T HN 0.976 nan 8.240 nan 0.000 0.488 108 T N -0.144 114.590 114.554 0.300 0.000 2.901 108 T HA 0.787 5.137 4.350 -0.000 0.000 0.293 108 T C -0.734 173.722 174.700 -0.407 0.000 1.084 108 T CA -0.780 61.289 62.100 -0.051 0.000 1.008 108 T CB 1.387 69.966 68.868 -0.481 0.000 1.170 108 T HN 0.946 nan 8.240 nan 0.000 0.509 109 C N 0.364 119.176 119.300 -0.814 0.000 3.302 109 C HA 0.454 4.914 4.460 -0.000 0.000 0.347 109 C C 0.895 175.572 174.990 -0.522 0.000 1.218 109 C CA -0.409 58.068 59.018 -0.900 0.000 1.234 109 C CB 1.103 27.719 27.740 -1.873 0.000 1.551 109 C HN 1.135 nan 8.230 nan 0.000 0.501 110 E N 1.060 121.070 120.200 -0.317 0.000 2.358 110 E HA 0.041 4.391 4.350 -0.000 0.000 0.195 110 E C 0.487 177.126 176.600 0.065 0.000 1.010 110 E CA 0.779 57.124 56.400 -0.091 0.000 0.856 110 E CB 0.284 29.927 29.700 -0.095 0.000 0.795 110 E HN 0.737 nan 8.360 nan 0.000 0.504 111 S N -0.886 114.731 115.700 -0.138 0.000 2.570 111 S HA 0.235 4.705 4.470 -0.000 0.000 0.286 111 S C 0.857 175.158 174.600 -0.499 0.000 1.099 111 S CA -0.699 57.386 58.200 -0.192 0.000 0.913 111 S CB 1.824 64.933 63.200 -0.152 0.000 1.085 111 S HN -0.022 nan 8.310 nan 0.000 0.480 112 V N -1.400 118.099 119.914 -0.692 0.000 2.667 112 V HA -0.021 4.099 4.120 -0.000 0.000 0.252 112 V C 1.196 177.256 176.094 -0.057 0.000 1.065 112 V CA 1.771 63.789 62.300 -0.470 0.000 1.083 112 V CB -1.056 30.299 31.823 -0.779 0.000 0.692 112 V HN 0.949 nan 8.190 nan 0.000 0.468 113 D N 0.537 120.850 120.400 -0.146 0.000 2.342 113 D HA 0.251 4.891 4.640 -0.000 0.000 0.221 113 D C 1.019 177.295 176.300 -0.039 0.000 1.101 113 D CA 0.594 54.555 54.000 -0.065 0.000 0.837 113 D CB 0.070 40.807 40.800 -0.104 0.000 0.938 113 D HN 0.523 nan 8.370 nan 0.000 0.508 114 G N -0.086 108.658 108.800 -0.093 0.000 2.509 114 G HA2 0.418 4.378 3.960 -0.000 0.000 0.269 114 G HA3 0.418 4.378 3.960 -0.000 0.000 0.269 114 G C -0.567 174.317 174.900 -0.027 0.000 1.416 114 G CA -0.571 44.459 45.100 -0.117 0.000 1.052 114 G HN 0.077 nan 8.290 nan 0.000 0.542 115 V N 0.476 120.353 119.914 -0.061 0.000 2.333 115 V HA 0.253 4.373 4.120 -0.000 0.000 0.274 115 V C -0.772 175.329 176.094 0.012 0.000 1.028 115 V CA -0.626 61.696 62.300 0.036 0.000 0.851 115 V CB 0.567 32.397 31.823 0.011 0.000 1.000 115 V HN 0.523 nan 8.190 nan 0.000 0.456 116 W N 3.052 124.317 121.300 -0.059 0.000 2.184 116 W HA 0.435 5.095 4.660 -0.000 0.000 0.338 116 W C 1.186 177.686 176.519 -0.030 0.000 1.257 116 W CA -0.062 57.253 57.345 -0.049 0.000 1.243 116 W CB 0.669 30.096 29.460 -0.056 0.000 1.122 116 W HN 0.674 nan 8.180 nan 0.000 0.585 117 S N 1.180 116.985 115.700 0.175 0.000 2.589 117 S HA 0.078 4.548 4.470 -0.000 0.000 0.265 117 S C -0.067 174.616 174.600 0.138 0.000 1.342 117 S CA -0.867 57.397 58.200 0.105 0.000 1.005 117 S CB 0.533 63.767 63.200 0.057 0.000 0.909 117 S HN 0.397 nan 8.310 nan 0.000 0.555 118 D N 2.844 123.300 120.400 0.093 0.000 2.423 118 D HA 0.252 4.892 4.640 -0.000 0.000 0.238 118 D C -1.989 174.381 176.300 0.117 0.000 1.142 118 D CA -0.805 53.248 54.000 0.088 0.000 0.884 118 D CB 0.155 40.991 40.800 0.059 0.000 1.199 118 D HN 0.448 nan 8.370 nan 0.000 0.438 119 P HA 0.153 nan 4.420 nan 0.000 0.275 119 P C -0.343 177.054 177.300 0.162 0.000 1.227 119 P CA -0.448 62.746 63.100 0.156 0.000 0.781 119 P CB 0.860 32.602 31.700 0.069 0.000 0.906 120 I N 2.504 123.186 120.570 0.186 0.000 2.342 120 I HA 0.123 4.293 4.170 -0.000 0.000 0.291 120 I C 0.935 177.165 176.117 0.189 0.000 1.010 120 I CA -0.116 61.293 61.300 0.182 0.000 1.308 120 I CB 0.299 38.422 38.000 0.206 0.000 1.400 120 I HN 0.224 nan 8.210 nan 0.000 0.488 121 T N 7.730 122.384 114.554 0.168 0.000 2.817 121 T HA 0.335 4.685 4.350 -0.000 0.000 0.295 121 T C 1.176 175.882 174.700 0.010 0.000 0.958 121 T CA 0.023 62.172 62.100 0.081 0.000 1.157 121 T CB 0.640 69.550 68.868 0.069 0.000 0.898 121 T HN 0.325 nan 8.240 nan 0.000 0.536 122 L N 2.858 124.012 121.223 -0.114 0.000 2.591 122 L HA 0.473 4.813 4.340 -0.000 0.000 0.197 122 L C 1.094 177.915 176.870 -0.082 0.000 1.537 122 L CA -0.864 53.935 54.840 -0.068 0.000 3.045 122 L CB -0.061 41.934 42.059 -0.107 0.000 2.859 122 L HN 0.580 nan 8.230 nan 0.000 0.957 123 N N -0.825 117.812 118.700 -0.105 0.000 3.100 123 N HA 0.400 5.140 4.740 -0.000 0.000 0.344 123 N C -0.154 175.278 175.510 -0.128 0.000 1.413 123 N CA -0.092 52.910 53.050 -0.079 0.000 0.752 123 N CB 1.130 39.598 38.487 -0.032 0.000 1.519 123 N HN 0.370 nan 8.380 nan 0.000 0.620 124 G N -1.844 106.880 108.800 -0.127 0.000 4.596 124 G HA2 0.076 4.035 3.960 -0.000 0.000 0.276 124 G HA3 0.076 4.035 3.960 -0.000 0.000 0.276 124 G C 0.345 175.107 174.900 -0.231 0.000 1.013 124 G CA 0.259 45.233 45.100 -0.210 0.000 0.778 124 G HN 0.626 nan 8.290 nan 0.000 0.389 125 S N -0.457 115.124 115.700 -0.198 0.000 2.507 125 S HA 0.468 4.938 4.470 -0.000 0.000 0.235 125 S C 1.139 175.530 174.600 -0.349 0.000 0.988 125 S CA 0.614 58.621 58.200 -0.322 0.000 0.944 125 S CB 0.429 63.455 63.200 -0.290 0.000 0.762 125 S HN 1.235 nan 8.310 nan 0.000 0.526 126 G N 0.219 108.864 108.800 -0.259 0.000 2.356 126 G HA2 0.455 4.415 3.960 -0.000 0.000 0.294 126 G HA3 0.455 4.415 3.960 -0.000 0.000 0.294 126 G C -0.707 174.045 174.900 -0.247 0.000 1.423 126 G CA -0.753 44.151 45.100 -0.327 0.000 0.806 126 G HN 0.268 nan 8.290 nan 0.000 0.527 127 F N -1.261 118.650 119.950 -0.064 0.000 2.266 127 F HA 0.726 5.253 4.527 0.000 0.000 0.306 127 F C 0.547 176.425 175.800 0.129 0.000 1.016 127 F CA -0.297 57.698 58.000 -0.008 0.000 1.127 127 F CB 0.034 39.021 39.000 -0.022 0.000 1.735 127 F HN 0.391 nan 8.300 nan 0.000 0.540 128 D N -0.294 120.425 120.400 0.532 0.000 2.689 128 D HA -0.124 4.516 4.640 -0.000 0.000 0.237 128 D C -0.283 176.148 176.300 0.218 0.000 1.148 128 D CA 0.847 55.091 54.000 0.406 0.000 0.656 128 D CB -1.450 39.621 40.800 0.451 0.000 1.050 128 D HN 0.921 nan 8.370 nan 0.000 0.426 129 A N 0.104 123.033 122.820 0.182 0.000 2.388 129 A HA 0.605 4.925 4.320 -0.000 0.000 0.257 129 A C 0.618 178.306 177.584 0.172 0.000 1.095 129 A CA 0.228 52.339 52.037 0.124 0.000 0.791 129 A CB 1.214 20.250 19.000 0.059 0.000 1.029 129 A HN 0.290 nan 8.150 nan 0.000 0.489 130 S N 1.226 117.023 115.700 0.160 0.000 2.548 130 S HA 0.538 5.008 4.470 -0.000 0.000 0.276 130 S C -1.459 173.231 174.600 0.150 0.000 1.129 130 S CA -0.539 57.796 58.200 0.225 0.000 0.931 130 S CB 1.003 64.416 63.200 0.355 0.000 1.068 130 S HN 1.106 nan 8.310 nan 0.000 0.480 131 L N 5.273 126.563 121.223 0.112 0.000 2.272 131 L HA 0.716 5.055 4.340 -0.000 0.000 0.289 131 L C -1.163 175.666 176.870 -0.069 0.000 1.032 131 L CA -0.439 54.377 54.840 -0.040 0.000 0.810 131 L CB 0.872 42.826 42.059 -0.176 0.000 1.205 131 L HN 0.695 nan 8.230 nan 0.000 0.422 132 F N 5.021 124.862 119.950 -0.182 0.000 2.427 132 F HA 0.468 4.995 4.527 -0.000 0.000 0.346 132 F C -0.443 175.215 175.800 -0.238 0.000 1.120 132 F CA -0.367 57.571 58.000 -0.104 0.000 1.033 132 F CB 0.573 39.604 39.000 0.051 0.000 1.126 132 F HN 0.493 nan 8.300 nan 0.000 0.462 133 H N 4.973 123.457 119.070 -0.977 0.000 2.597 133 H HA 0.181 4.737 4.556 0.000 0.000 0.303 133 H C -0.613 174.025 175.328 -1.150 0.000 1.057 133 H CA -0.663 54.767 56.048 -1.030 0.000 1.261 133 H CB 1.120 30.056 29.762 -1.378 0.000 1.397 133 H HN 0.588 nan 8.280 nan 0.000 0.461 134 D N 1.036 121.038 120.400 -0.663 0.000 2.383 134 D HA -0.032 4.608 4.640 -0.000 0.000 0.248 134 D C 1.216 177.535 176.300 0.033 0.000 1.170 134 D CA -0.424 53.455 54.000 -0.201 0.000 0.977 134 D CB 0.840 41.859 40.800 0.364 0.000 1.120 134 D HN 0.697 nan 8.370 nan 0.000 0.481 135 N N -0.127 118.695 118.700 0.204 0.000 2.521 135 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 135 N C 0.075 175.670 175.510 0.142 0.000 1.146 135 N CA 0.070 53.218 53.050 0.163 0.000 0.893 135 N CB 0.141 38.709 38.487 0.136 0.000 0.975 135 N HN 0.247 nan 8.380 nan 0.000 0.451 136 D N -0.771 119.724 120.400 0.157 0.000 2.363 136 D HA 0.139 4.779 4.640 -0.000 0.000 0.214 136 D C 1.246 177.597 176.300 0.085 0.000 1.093 136 D CA 0.145 54.219 54.000 0.123 0.000 0.837 136 D CB -0.028 40.860 40.800 0.146 0.000 0.948 136 D HN 0.315 nan 8.370 nan 0.000 0.507 137 G N 0.304 109.146 108.800 0.071 0.000 2.176 137 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.253 137 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.253 137 G C 0.250 175.134 174.900 -0.026 0.000 0.979 137 G CA 0.216 45.337 45.100 0.036 0.000 0.641 137 G HN 0.462 nan 8.290 nan 0.000 0.530 138 K N 0.394 120.777 120.400 -0.028 0.000 2.126 138 K HA 0.624 4.944 4.320 -0.000 0.000 0.257 138 K C 0.316 176.758 176.600 -0.264 0.000 1.007 138 K CA -0.089 56.107 56.287 -0.153 0.000 0.928 138 K CB 0.676 33.106 32.500 -0.117 0.000 1.013 138 K HN 0.223 nan 8.250 nan 0.000 0.473 139 K N 1.687 121.808 120.400 -0.465 0.000 2.426 139 K HA 0.401 4.721 4.320 -0.000 0.000 0.251 139 K C -1.477 174.807 176.600 -0.526 0.000 0.941 139 K CA -0.855 55.184 56.287 -0.414 0.000 0.808 139 K CB 1.704 34.005 32.500 -0.331 0.000 1.265 139 K HN 0.371 nan 8.250 nan 0.000 0.432 140 Y N 0.808 121.118 120.300 0.017 0.000 2.457 140 Y HA 0.370 4.920 4.550 -0.000 0.000 0.343 140 Y C -0.783 175.161 175.900 0.074 0.000 0.994 140 Y CA -1.005 57.156 58.100 0.103 0.000 1.031 140 Y CB 1.659 40.223 38.460 0.174 0.000 1.246 140 Y HN 0.380 nan 8.280 nan 0.000 0.449 141 L N 4.921 126.271 121.223 0.212 0.000 2.292 141 L HA 0.773 5.113 4.340 -0.000 0.000 0.284 141 L C -0.604 176.348 176.870 0.136 0.000 1.065 141 L CA -0.551 54.366 54.840 0.129 0.000 0.806 141 L CB 0.869 42.973 42.059 0.075 0.000 1.175 141 L HN 0.501 nan 8.230 nan 0.000 0.431 142 V N 3.106 123.084 119.914 0.108 0.000 2.715 142 V HA 0.782 4.902 4.120 -0.000 0.000 0.310 142 V C -0.686 175.449 176.094 0.068 0.000 1.054 142 V CA -0.625 61.719 62.300 0.074 0.000 0.928 142 V CB 1.684 33.525 31.823 0.030 0.000 1.007 142 V HN 0.968 nan 8.190 nan 0.000 0.437 146 W N 7.511 128.538 121.300 -0.455 0.000 2.338 146 W HA 0.393 5.053 4.660 -0.000 0.000 0.307 146 W C -1.018 175.309 176.519 -0.320 0.000 1.167 146 W CA -0.055 57.049 57.345 -0.401 0.000 1.208 146 W CB 1.441 30.661 29.460 -0.400 0.000 1.228 146 W HN 0.714 nan 8.180 nan 0.000 0.499 147 D N 5.339 125.342 120.400 -0.662 0.000 2.392 147 D HA -0.004 4.636 4.640 -0.000 0.000 0.228 147 D C 1.221 177.090 176.300 -0.720 0.000 1.074 147 D CA -0.091 53.605 54.000 -0.507 0.000 0.838 147 D CB 1.368 42.003 40.800 -0.275 0.000 1.067 147 D HN 0.460 nan 8.370 nan 0.000 0.511 148 Q N 3.749 123.298 119.800 -0.417 0.000 2.432 148 Q HA 0.005 4.345 4.340 -0.000 0.000 0.205 148 Q C -0.075 175.624 176.000 -0.502 0.000 0.945 148 Q CA 0.217 55.767 55.803 -0.422 0.000 0.924 148 Q CB 0.075 28.382 28.738 -0.718 0.000 1.016 148 Q HN 0.382 nan 8.270 nan 0.000 0.503 149 R N 1.699 121.912 120.500 -0.479 0.000 2.570 149 R HA 0.038 4.378 4.340 -0.000 0.000 0.277 149 R C 1.374 177.269 176.300 -0.675 0.000 1.039 149 R CA 0.801 56.531 56.100 -0.616 0.000 1.065 149 R CB 0.549 30.439 30.300 -0.683 0.000 0.964 149 R HN 0.315 nan 8.270 nan 0.000 0.428 150 T N -0.618 113.540 114.554 -0.661 0.000 2.995 150 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 150 T C 1.324 175.876 174.700 -0.247 0.000 1.091 150 T CA 0.975 62.859 62.100 -0.360 0.000 1.128 150 T CB -0.182 68.574 68.868 -0.187 0.000 0.891 150 T HN 0.749 nan 8.240 nan 0.000 0.492 151 Y N 0.195 120.464 120.300 -0.052 0.000 2.457 151 Y HA 0.538 5.088 4.550 0.000 0.000 0.263 151 Y C 0.103 175.985 175.900 -0.030 0.000 1.164 151 Y CA -1.934 56.147 58.100 -0.032 0.000 1.274 151 Y CB -0.668 37.778 38.460 -0.024 0.000 1.097 151 Y HN 0.025 nan 8.280 nan 0.000 0.523 152 N N 0.463 119.096 118.700 -0.111 0.000 2.370 152 N HA 0.103 4.843 4.740 -0.000 0.000 0.303 152 N C -1.179 174.289 175.510 -0.070 0.000 1.103 152 N CA -0.916 52.116 53.050 -0.031 0.000 0.848 152 N CB 0.586 39.032 38.487 -0.069 0.000 1.235 152 N HN 0.298 nan 8.380 nan 0.000 0.496 153 H N 0.364 119.369 119.070 -0.109 0.000 2.897 153 H HA 0.069 4.625 4.556 -0.000 0.000 0.347 153 H C 0.565 175.778 175.328 -0.193 0.000 1.068 153 H CA 0.915 56.875 56.048 -0.147 0.000 1.426 153 H CB 0.476 30.142 29.762 -0.160 0.000 1.410 153 H HN 0.581 nan 8.280 nan 0.000 0.597 154 N N 2.733 120.976 118.700 -0.761 0.000 2.457 154 N HA -0.023 4.717 4.740 -0.000 0.000 0.180 154 N C -0.699 174.232 175.510 -0.965 0.000 1.050 154 N CA 0.142 52.553 53.050 -1.066 0.000 0.906 154 N CB 0.255 37.689 38.487 -1.754 0.000 0.968 154 N HN 0.324 nan 8.380 nan 0.000 0.445 155 F N 0.327 119.837 119.950 -0.734 0.000 2.334 155 F HA 0.169 4.696 4.527 -0.000 0.000 0.365 155 F C 0.552 176.337 175.800 -0.024 0.000 1.124 155 F CA -0.909 56.936 58.000 -0.258 0.000 1.166 155 F CB 0.064 39.008 39.000 -0.092 0.000 1.355 155 F HN 0.037 nan 8.300 nan 0.000 0.532 156 Y N 1.828 122.095 120.300 -0.054 0.000 2.544 156 Y HA 0.397 4.947 4.550 -0.000 0.000 0.286 156 Y C 1.269 177.171 175.900 0.003 0.000 1.141 156 Y CA 0.713 58.808 58.100 -0.010 0.000 1.299 156 Y CB 0.001 38.493 38.460 0.052 0.000 1.030 156 Y HN 0.614 nan 8.280 nan 0.000 0.543 157 G N -0.114 108.756 108.800 0.117 0.000 2.293 157 G HA2 0.036 3.996 3.960 -0.000 0.000 0.282 157 G HA3 0.036 3.996 3.960 -0.000 0.000 0.282 157 G C -1.793 173.175 174.900 0.115 0.000 1.299 157 G CA -0.546 44.566 45.100 0.019 0.000 1.018 157 G HN -0.079 nan 8.290 nan 0.000 0.478 158 I N 0.918 121.545 120.570 0.095 0.000 2.378 158 I HA 0.619 4.789 4.170 -0.000 0.000 0.291 158 I C 0.418 176.586 176.117 0.084 0.000 0.992 158 I CA -0.921 60.444 61.300 0.108 0.000 1.154 158 I CB 0.761 38.831 38.000 0.115 0.000 1.315 158 I HN 0.530 nan 8.210 nan 0.000 0.448 159 V N 7.806 127.783 119.914 0.104 0.000 2.612 159 V HA 0.610 4.730 4.120 -0.000 0.000 0.301 159 V C -0.926 175.212 176.094 0.073 0.000 1.046 159 V CA -0.596 61.756 62.300 0.087 0.000 0.946 159 V CB 2.450 34.377 31.823 0.173 0.000 1.003 159 V HN 0.593 nan 8.190 nan 0.000 0.459 160 L N 5.271 126.531 121.223 0.060 0.000 2.386 160 L HA 0.690 5.030 4.340 -0.000 0.000 0.271 160 L C -0.753 176.185 176.870 0.113 0.000 0.993 160 L CA 0.175 55.060 54.840 0.074 0.000 0.819 160 L CB 1.850 43.921 42.059 0.019 0.000 1.294 160 L HN 0.844 nan 8.230 nan 0.000 0.414 161 Q N 2.563 122.464 119.800 0.169 0.000 2.340 161 Q HA 0.316 4.656 4.340 -0.000 0.000 0.276 161 Q C -1.422 174.715 176.000 0.229 0.000 1.048 161 Q CA -0.696 55.211 55.803 0.174 0.000 0.832 161 Q CB 1.973 30.786 28.738 0.124 0.000 1.373 161 Q HN 0.742 nan 8.270 nan 0.000 0.409 162 E N 1.950 122.253 120.200 0.171 0.000 2.384 162 E HA 0.007 4.357 4.350 -0.000 0.000 0.266 162 E C -1.633 174.961 176.600 -0.010 0.000 1.012 162 E CA -0.009 56.368 56.400 -0.038 0.000 0.901 162 E CB 0.577 30.194 29.700 -0.139 0.000 0.967 162 E HN 0.464 nan 8.360 nan 0.000 0.435 163 Y N 3.109 123.291 120.300 -0.197 0.000 2.335 163 Y HA 0.277 4.827 4.550 -0.000 0.000 0.338 163 Y C -0.765 175.054 175.900 -0.136 0.000 0.977 163 Y CA -0.789 57.239 58.100 -0.120 0.000 1.114 163 Y CB 1.694 40.096 38.460 -0.096 0.000 1.182 163 Y HN 0.365 nan 8.280 nan 0.000 0.463 164 S N 4.773 119.897 115.700 -0.960 0.000 2.461 164 S HA 0.134 4.604 4.470 -0.000 0.000 0.322 164 S C 0.625 174.707 174.600 -0.863 0.000 1.063 164 S CA -0.572 57.217 58.200 -0.684 0.000 1.120 164 S CB 0.315 63.294 63.200 -0.368 0.000 0.968 164 S HN 0.954 nan 8.310 nan 0.000 0.467 165 D N 4.466 124.580 120.400 -0.475 0.000 2.149 165 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 165 D C 1.782 178.066 176.300 -0.027 0.000 0.990 165 D CA 1.530 55.508 54.000 -0.037 0.000 0.839 165 D CB 0.089 41.040 40.800 0.252 0.000 0.948 165 D HN 0.699 nan 8.370 nan 0.000 0.460 166 K N 0.078 120.437 120.400 -0.069 0.000 2.057 166 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 166 K C 1.581 178.151 176.600 -0.049 0.000 1.050 166 K CA 1.149 57.415 56.287 -0.035 0.000 0.935 166 K CB 0.047 32.525 32.500 -0.036 0.000 0.715 166 K HN 0.171 nan 8.250 nan 0.000 0.439 167 E N 0.568 120.708 120.200 -0.101 0.000 2.489 167 E HA -0.008 4.342 4.350 -0.000 0.000 0.193 167 E C -0.489 176.074 176.600 -0.061 0.000 1.057 167 E CA -0.031 56.322 56.400 -0.079 0.000 0.866 167 E CB 0.424 30.067 29.700 -0.095 0.000 0.916 167 E HN 0.129 nan 8.360 nan 0.000 0.500 168 K N 1.194 121.550 120.400 -0.073 0.000 3.156 168 K HA -0.226 4.094 4.320 -0.000 0.000 0.266 168 K C -0.364 176.290 176.600 0.090 0.000 0.966 168 K CA 1.196 57.518 56.287 0.059 0.000 0.719 168 K CB -1.926 30.641 32.500 0.111 0.000 1.333 168 K HN 0.458 nan 8.250 nan 0.000 0.468 169 K N -1.772 118.593 120.400 -0.059 0.000 2.615 169 K HA 0.462 4.782 4.320 -0.000 0.000 0.291 169 K C -0.566 176.027 176.600 -0.011 0.000 1.017 169 K CA -1.172 55.155 56.287 0.067 0.000 0.882 169 K CB 0.991 33.509 32.500 0.030 0.000 1.522 169 K HN -0.047 nan 8.250 nan 0.000 0.412 170 L N 2.479 123.786 121.223 0.141 0.000 2.426 170 L HA 0.407 4.747 4.340 -0.000 0.000 0.271 170 L C 0.298 177.180 176.870 0.019 0.000 1.169 170 L CA -0.490 54.422 54.840 0.120 0.000 0.836 170 L CB 0.313 42.454 42.059 0.137 0.000 1.112 170 L HN 0.612 nan 8.230 nan 0.000 0.465 171 I N -0.909 119.654 120.570 -0.011 0.000 3.206 171 I HA 0.935 5.105 4.170 -0.000 0.000 0.313 171 I C 0.631 176.750 176.117 0.004 0.000 1.103 171 I CA -0.660 60.628 61.300 -0.021 0.000 0.985 171 I CB 1.643 39.605 38.000 -0.062 0.000 1.240 171 I HN 0.684 nan 8.210 nan 0.000 0.464 172 G N 2.178 110.981 108.800 0.005 0.000 2.598 172 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.269 172 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.269 172 G C -0.495 174.424 174.900 0.031 0.000 1.289 172 G CA -0.098 45.013 45.100 0.018 0.000 0.926 172 G HN 0.916 nan 8.290 nan 0.000 0.567 173 K N 0.412 120.834 120.400 0.037 0.000 2.138 173 K HA 0.641 4.961 4.320 -0.000 0.000 0.263 173 K C 0.508 177.138 176.600 0.050 0.000 0.965 173 K CA 0.021 56.331 56.287 0.037 0.000 0.868 173 K CB 1.791 34.307 32.500 0.027 0.000 1.083 173 K HN 0.926 nan 8.250 nan 0.000 0.443 174 A N 3.088 125.939 122.820 0.051 0.000 2.340 174 A HA 0.347 4.667 4.320 -0.000 0.000 0.268 174 A C -0.635 176.961 177.584 0.020 0.000 1.100 174 A CA -0.283 51.788 52.037 0.057 0.000 0.803 174 A CB 0.337 19.387 19.000 0.084 0.000 1.043 174 A HN 0.692 nan 8.150 nan 0.000 0.488 175 K N 1.930 122.338 120.400 0.012 0.000 2.464 175 K HA 0.445 4.765 4.320 -0.000 0.000 0.253 175 K C -1.148 175.435 176.600 -0.029 0.000 0.933 175 K CA -0.780 55.497 56.287 -0.016 0.000 0.801 175 K CB 1.977 34.476 32.500 -0.002 0.000 1.271 175 K HN 0.504 nan 8.250 nan 0.000 0.430 176 I N 4.740 125.274 120.570 -0.060 0.000 2.452 176 I HA 0.042 4.212 4.170 -0.000 0.000 0.287 176 I C 1.338 177.455 176.117 0.000 0.000 1.079 176 I CA 0.254 61.527 61.300 -0.044 0.000 1.387 176 I CB 0.063 38.021 38.000 -0.070 0.000 1.404 176 I HN 0.727 nan 8.210 nan 0.000 0.522 177 I N 4.147 124.741 120.570 0.041 0.000 4.057 177 I HA 0.265 4.435 4.170 -0.000 0.000 0.334 177 I C -0.298 175.942 176.117 0.206 0.000 1.308 177 I CA 0.009 61.370 61.300 0.101 0.000 1.125 177 I CB 0.409 38.469 38.000 0.099 0.000 1.034 177 I HN 0.410 nan 8.210 nan 0.000 0.401 178 Y N 1.576 121.845 120.300 -0.051 0.000 2.465 178 Y HA 0.366 4.916 4.550 -0.000 0.000 0.323 178 Y C -0.391 175.453 175.900 -0.092 0.000 1.191 178 Y CA -1.362 56.694 58.100 -0.073 0.000 1.082 178 Y CB 1.414 39.774 38.460 -0.167 0.000 1.334 178 Y HN -0.163 nan 8.280 nan 0.000 0.449 179 K N 3.478 123.523 120.400 -0.593 0.000 2.353 179 K HA 0.433 4.753 4.320 -0.000 0.000 0.195 179 K C 0.733 176.922 176.600 -0.685 0.000 1.031 179 K CA 0.628 56.595 56.287 -0.534 0.000 1.079 179 K CB 0.488 32.755 32.500 -0.388 0.000 0.857 179 K HN 1.029 nan 8.250 nan 0.000 0.535 180 G N 1.670 109.647 108.800 -1.371 0.000 2.760 180 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.246 180 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.246 180 G C 0.074 174.664 174.900 -0.516 0.000 1.359 180 G CA -0.146 44.422 45.100 -0.886 0.000 0.861 180 G HN 0.264 nan 8.290 nan 0.000 0.541 181 T N -3.140 111.219 114.554 -0.325 0.000 2.880 181 T HA 0.552 4.902 4.350 -0.000 0.000 0.279 181 T C 1.403 175.977 174.700 -0.210 0.000 0.990 181 T CA 0.874 62.782 62.100 -0.321 0.000 0.938 181 T CB 1.293 69.875 68.868 -0.477 0.000 1.206 181 T HN 1.197 nan 8.240 nan 0.000 0.573 182 D N -0.351 119.962 120.400 -0.145 0.000 2.378 182 D HA -0.041 4.599 4.640 -0.000 0.000 0.222 182 D C 1.629 177.864 176.300 -0.107 0.000 0.980 182 D CA 0.486 54.419 54.000 -0.112 0.000 0.907 182 D CB -0.687 40.074 40.800 -0.064 0.000 0.899 182 D HN 0.625 nan 8.370 nan 0.000 0.527 183 I N 0.027 120.561 120.570 -0.061 0.000 2.439 183 I HA -0.135 4.035 4.170 -0.000 0.000 0.251 183 I C 0.998 177.060 176.117 -0.092 0.000 1.139 183 I CA 0.455 61.721 61.300 -0.057 0.000 1.438 183 I CB -0.256 37.755 38.000 0.018 0.000 1.085 183 I HN -0.065 nan 8.210 nan 0.000 0.427 184 K N -1.073 119.251 120.400 -0.126 0.000 1.462 184 K HA -0.339 3.981 4.320 -0.000 0.000 0.669 184 K C -0.053 176.541 176.600 -0.010 0.000 1.902 184 K CA 0.874 57.048 56.287 -0.188 0.000 1.050 184 K CB -1.178 30.975 32.500 -0.578 0.000 1.861 184 K HN 0.076 nan 8.250 nan 0.000 0.563 185 Y N -0.892 119.378 120.300 -0.049 0.000 3.305 185 Y HA -0.226 4.324 4.550 0.000 0.000 0.212 185 Y C 0.257 176.079 175.900 -0.129 0.000 1.248 185 Y CA 1.287 59.067 58.100 -0.533 0.000 1.359 185 Y CB -2.361 35.833 38.460 -0.443 0.000 1.407 185 Y HN 0.416 nan 8.280 nan 0.000 0.572 186 T N 1.600 116.291 114.554 0.227 0.000 2.793 186 T HA 0.333 4.683 4.350 -0.000 0.000 0.289 186 T C 0.523 175.477 174.700 0.423 0.000 0.956 186 T CA 0.587 62.846 62.100 0.265 0.000 1.177 186 T CB 0.602 69.552 68.868 0.136 0.000 0.897 186 T HN 0.601 nan 8.240 nan 0.000 0.533 187 E N 1.543 121.949 120.200 0.344 0.000 2.269 187 E HA 0.538 4.888 4.350 -0.000 0.000 0.243 187 E C 0.361 177.055 176.600 0.156 0.000 1.114 187 E CA -1.120 55.495 56.400 0.359 0.000 0.896 187 E CB 0.204 30.295 29.700 0.653 0.000 1.811 187 E HN 0.537 nan 8.360 nan 0.000 0.472 188 G N 1.874 110.745 108.800 0.118 0.000 2.421 188 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.300 188 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.300 188 G C -2.142 172.525 174.900 -0.388 0.000 0.974 188 G CA 0.367 45.302 45.100 -0.274 0.000 1.062 188 G HN 0.401 nan 8.290 nan 0.000 0.514 189 P HA 0.213 nan 4.420 nan 0.000 0.271 189 P C -0.328 176.757 177.300 -0.359 0.000 1.220 189 P CA 0.417 63.404 63.100 -0.189 0.000 0.768 189 P CB 0.895 32.558 31.700 -0.063 0.000 0.848 190 H N 2.419 121.518 119.070 0.049 0.000 2.717 190 H HA 0.482 5.038 4.556 -0.000 0.000 0.366 190 H C 0.037 175.221 175.328 -0.240 0.000 1.132 190 H CA -0.680 55.307 56.048 -0.100 0.000 1.180 190 H CB 1.698 31.395 29.762 -0.109 0.000 1.678 190 H HN 0.324 nan 8.280 nan 0.000 0.537 191 I N 3.067 123.467 120.570 -0.282 0.000 2.404 191 I HA 0.251 4.421 4.170 -0.000 0.000 0.293 191 I C -0.891 174.929 176.117 -0.494 0.000 0.992 191 I CA -0.709 60.373 61.300 -0.364 0.000 1.149 191 I CB 1.052 38.694 38.000 -0.596 0.000 1.315 191 I HN 0.362 nan 8.210 nan 0.000 0.446 192 Y N 3.498 123.975 120.300 0.294 0.000 2.391 192 Y HA 0.323 4.873 4.550 -0.000 0.000 0.341 192 Y C -0.081 176.117 175.900 0.498 0.000 0.965 192 Y CA -0.744 57.629 58.100 0.455 0.000 1.067 192 Y CB 1.229 39.943 38.460 0.423 0.000 1.199 192 Y HN 0.483 nan 8.280 nan 0.000 0.450 193 H N 4.766 124.150 119.070 0.523 0.000 2.741 193 H HA 0.551 5.107 4.556 0.000 0.000 0.282 193 H C -1.169 174.302 175.328 0.238 0.000 1.122 193 H CA -0.373 55.792 56.048 0.195 0.000 1.293 193 H CB 0.231 30.067 29.762 0.124 0.000 1.415 193 H HN 0.636 nan 8.280 nan 0.000 0.472 194 I N 5.828 126.655 120.570 0.429 0.000 2.439 194 I HA 0.226 4.396 4.170 -0.000 0.000 0.283 194 I C 1.007 177.207 176.117 0.139 0.000 1.023 194 I CA -0.154 61.287 61.300 0.235 0.000 1.100 194 I CB 1.551 39.648 38.000 0.161 0.000 1.238 194 I HN 0.989 nan 8.210 nan 0.000 0.445 195 G N 5.756 114.535 108.800 -0.035 0.000 2.591 195 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.298 195 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.298 195 G C 0.415 175.264 174.900 -0.083 0.000 1.195 195 G CA 0.520 45.575 45.100 -0.075 0.000 0.989 195 G HN 0.595 nan 8.290 nan 0.000 0.551 196 D N 0.413 120.721 120.400 -0.153 0.000 2.340 196 D HA 0.315 4.955 4.640 -0.000 0.000 0.220 196 D C 0.078 176.100 176.300 -0.464 0.000 1.039 196 D CA 0.682 54.491 54.000 -0.319 0.000 0.866 196 D CB 0.126 40.621 40.800 -0.509 0.000 0.913 196 D HN 0.296 nan 8.370 nan 0.000 0.523 197 Y N -0.649 119.586 120.300 -0.109 0.000 2.499 197 Y HA 0.332 4.882 4.550 -0.000 0.000 0.347 197 Y C -0.515 175.196 175.900 -0.315 0.000 0.987 197 Y CA -1.191 56.722 58.100 -0.311 0.000 1.044 197 Y CB 1.047 39.096 38.460 -0.686 0.000 1.245 197 Y HN -0.207 nan 8.280 nan 0.000 0.461 198 Y N 2.102 122.345 120.300 -0.095 0.000 2.383 198 Y HA 0.305 4.855 4.550 0.000 0.000 0.344 198 Y C -0.888 175.000 175.900 -0.020 0.000 0.986 198 Y CA -0.664 57.406 58.100 -0.049 0.000 1.175 198 Y CB 0.231 38.585 38.460 -0.177 0.000 1.152 198 Y HN 0.440 nan 8.280 nan 0.000 0.511 199 Y N 3.938 124.489 120.300 0.419 0.000 2.327 199 Y HA 0.314 4.864 4.550 0.000 0.000 0.336 199 Y C -0.302 175.854 175.900 0.427 0.000 1.035 199 Y CA -0.796 57.574 58.100 0.449 0.000 1.165 199 Y CB 0.860 39.694 38.460 0.623 0.000 1.181 199 Y HN 0.417 nan 8.280 nan 0.000 0.494 200 L N 5.510 126.910 121.223 0.295 0.000 2.262 200 L HA 0.512 4.852 4.340 -0.000 0.000 0.288 200 L C -1.521 175.441 176.870 0.153 0.000 1.035 200 L CA -0.671 54.164 54.840 -0.009 0.000 0.820 200 L CB -0.452 41.131 42.059 -0.793 0.000 1.204 200 L HN 0.307 nan 8.230 nan 0.000 0.424 201 F N 2.893 122.910 119.950 0.112 0.000 2.394 201 F HA 0.698 5.225 4.527 -0.000 0.000 0.340 201 F C 0.769 176.577 175.800 0.014 0.000 1.105 201 F CA -0.358 57.726 58.000 0.139 0.000 1.124 201 F CB 1.763 40.962 39.000 0.332 0.000 1.145 201 F HN 0.579 nan 8.300 nan 0.000 0.505 202 T N -0.152 114.489 114.554 0.144 0.000 2.909 202 T HA 0.838 5.188 4.350 -0.000 0.000 0.299 202 T C -0.691 174.052 174.700 0.072 0.000 1.073 202 T CA -1.071 61.081 62.100 0.087 0.000 0.999 202 T CB 1.640 70.596 68.868 0.147 0.000 1.098 202 T HN 0.747 nan 8.240 nan 0.000 0.477 203 A N 1.727 124.569 122.820 0.035 0.000 2.316 203 A HA 0.755 5.075 4.320 -0.000 0.000 0.284 203 A C 0.030 177.700 177.584 0.143 0.000 1.115 203 A CA -0.576 51.496 52.037 0.059 0.000 0.812 203 A CB 0.386 19.460 19.000 0.123 0.000 1.064 203 A HN 0.902 nan 8.150 nan 0.000 0.489 204 E N -0.555 119.721 120.200 0.126 0.000 2.429 204 E HA 0.550 4.900 4.350 -0.000 0.000 0.276 204 E C 0.445 177.158 176.600 0.188 0.000 0.953 204 E CA -0.300 56.194 56.400 0.157 0.000 0.787 204 E CB 1.905 31.664 29.700 0.098 0.000 1.307 204 E HN 1.394 nan 8.360 nan 0.000 0.458 205 G N 0.360 109.272 108.800 0.187 0.000 2.217 205 G HA2 -0.119 3.840 3.960 -0.000 0.000 0.246 205 G HA3 -0.119 3.840 3.960 -0.000 0.000 0.246 205 G C 0.525 175.386 174.900 -0.065 0.000 0.990 205 G CA 0.085 45.265 45.100 0.133 0.000 0.627 205 G HN 1.337 nan 8.290 nan 0.000 0.522 206 G N -1.880 106.833 108.800 -0.145 0.000 2.705 206 G HA2 0.267 4.227 3.960 -0.000 0.000 0.686 206 G HA3 0.267 4.227 3.960 -0.000 0.000 0.686 206 G C 0.271 174.995 174.900 -0.294 0.000 1.285 206 G CA 0.751 45.568 45.100 -0.472 0.000 0.800 206 G HN 1.660 nan 8.290 nan 0.000 0.611 207 T N 0.992 115.277 114.554 -0.448 0.000 3.565 207 T HA 0.428 4.778 4.350 -0.000 0.000 0.248 207 T C 1.618 176.110 174.700 -0.347 0.000 1.033 207 T CA 1.706 63.324 62.100 -0.803 0.000 0.952 207 T CB -1.244 67.230 68.868 -0.657 0.000 1.072 207 T HN 1.387 nan 8.240 nan 0.000 0.609 208 T N -1.925 112.529 114.554 -0.166 0.000 2.946 208 T HA 0.296 4.646 4.350 -0.000 0.000 0.295 208 T C 0.876 175.500 174.700 -0.126 0.000 1.143 208 T CA -0.539 61.503 62.100 -0.096 0.000 0.944 208 T CB 0.012 68.896 68.868 0.027 0.000 1.800 208 T HN 0.135 nan 8.240 nan 0.000 0.590 209 Y N 0.585 120.974 120.300 0.148 0.000 2.574 209 Y HA 0.134 4.684 4.550 -0.000 0.000 0.294 209 Y C 2.349 178.460 175.900 0.352 0.000 1.142 209 Y CA 0.657 58.885 58.100 0.212 0.000 1.314 209 Y CB -0.585 37.972 38.460 0.162 0.000 0.991 209 Y HN 0.645 nan 8.280 nan 0.000 0.555 210 E N -1.212 119.200 120.200 0.352 0.000 2.465 210 E HA -0.034 4.316 4.350 -0.000 0.000 0.191 210 E C 0.093 176.810 176.600 0.195 0.000 1.053 210 E CA -0.145 56.381 56.400 0.210 0.000 0.869 210 E CB -0.049 29.656 29.700 0.008 0.000 0.977 210 E HN 0.480 nan 8.360 nan 0.000 0.483 211 H N 0.733 119.868 119.070 0.109 0.000 2.815 211 H HA 0.102 4.658 4.556 -0.000 0.000 0.350 211 H C 0.001 175.401 175.328 0.121 0.000 1.080 211 H CA 0.216 56.315 56.048 0.086 0.000 1.433 211 H CB 0.650 30.458 29.762 0.077 0.000 1.432 211 H HN 0.111 nan 8.280 nan 0.000 0.592 212 S N 2.932 118.586 115.700 -0.077 0.000 2.656 212 S HA 0.317 4.787 4.470 -0.000 0.000 0.273 212 S C -1.236 173.271 174.600 -0.156 0.000 1.168 212 S CA -1.193 56.956 58.200 -0.085 0.000 0.817 212 S CB 2.648 65.872 63.200 0.039 0.000 1.146 212 S HN 0.672 nan 8.310 nan 0.000 0.475 213 E N -0.149 120.007 120.200 -0.073 0.000 2.210 213 E HA 0.717 5.067 4.350 -0.000 0.000 0.266 213 E C -1.328 175.261 176.600 -0.018 0.000 0.883 213 E CA -0.208 56.179 56.400 -0.022 0.000 0.761 213 E CB 2.180 31.897 29.700 0.028 0.000 1.156 213 E HN 0.695 nan 8.360 nan 0.000 0.412 214 T N 2.342 116.887 114.554 -0.016 0.000 2.908 214 T HA 0.590 4.940 4.350 -0.000 0.000 0.290 214 T C -1.072 173.521 174.700 -0.177 0.000 1.034 214 T CA -0.590 61.475 62.100 -0.058 0.000 1.010 214 T CB 1.309 70.180 68.868 0.006 0.000 1.068 214 T HN 0.250 nan 8.240 nan 0.000 0.481 215 V N 1.874 121.638 119.914 -0.251 0.000 2.555 215 V HA 0.863 4.983 4.120 -0.000 0.000 0.302 215 V C -0.047 176.040 176.094 -0.011 0.000 1.038 215 V CA -0.780 61.342 62.300 -0.297 0.000 0.887 215 V CB 1.424 32.980 31.823 -0.445 0.000 0.991 215 V HN 1.086 nan 8.190 nan 0.000 0.434 216 A N 5.215 128.046 122.820 0.020 0.000 2.384 216 A HA 1.029 5.349 4.320 -0.000 0.000 0.312 216 A C -0.452 177.288 177.584 0.260 0.000 1.113 216 A CA -0.865 51.260 52.037 0.148 0.000 0.779 216 A CB 1.845 20.707 19.000 -0.229 0.000 1.307 216 A HN 0.969 nan 8.150 nan 0.000 0.436 217 R N -0.239 120.388 120.500 0.212 0.000 2.808 217 R HA 0.865 5.205 4.340 -0.000 0.000 0.272 217 R C -1.084 175.112 176.300 -0.173 0.000 0.995 217 R CA -0.353 55.654 56.100 -0.155 0.000 0.917 217 R CB 1.780 31.482 30.300 -0.997 0.000 1.217 217 R HN 0.823 nan 8.270 nan 0.000 0.471 218 S N -0.409 115.120 115.700 -0.285 0.000 2.570 218 S HA 0.302 4.772 4.470 -0.000 0.000 0.270 218 S C -0.202 174.340 174.600 -0.096 0.000 1.149 218 S CA -0.842 57.140 58.200 -0.364 0.000 0.837 218 S CB 1.887 64.439 63.200 -1.080 0.000 1.124 218 S HN 0.686 nan 8.310 nan 0.000 0.465 219 K N 1.445 121.787 120.400 -0.097 0.000 2.366 219 K HA 0.155 4.475 4.320 -0.000 0.000 0.198 219 K C -0.042 176.564 176.600 0.010 0.000 1.044 219 K CA 0.653 56.896 56.287 -0.074 0.000 0.973 219 K CB -0.309 32.124 32.500 -0.112 0.000 0.767 219 K HN 0.528 nan 8.250 nan 0.000 0.475 220 N N 0.509 119.124 118.700 -0.141 0.000 2.272 220 N HA 0.145 4.885 4.740 -0.000 0.000 0.305 220 N C 0.791 175.898 175.510 -0.672 0.000 1.103 220 N CA -0.327 52.547 53.050 -0.292 0.000 0.791 220 N CB 2.095 40.428 38.487 -0.258 0.000 1.356 220 N HN -0.162 nan 8.380 nan 0.000 0.486 221 I N 0.543 120.410 120.570 -1.172 0.000 2.335 221 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 221 I C 0.860 176.690 176.117 -0.478 0.000 1.129 221 I CA 1.657 62.243 61.300 -1.191 0.000 1.402 221 I CB 0.219 37.450 38.000 -1.282 0.000 1.069 221 I HN 0.424 nan 8.210 nan 0.000 0.424 222 D N 0.989 121.161 120.400 -0.380 0.000 2.348 222 D HA 0.130 4.770 4.640 -0.000 0.000 0.216 222 D C 0.888 177.126 176.300 -0.103 0.000 0.970 222 D CA 1.136 55.030 54.000 -0.178 0.000 0.889 222 D CB 0.058 40.757 40.800 -0.169 0.000 0.912 222 D HN 0.626 nan 8.370 nan 0.000 0.524 223 G N 0.144 108.748 108.800 -0.326 0.000 2.698 223 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.225 223 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.225 223 G C -2.494 172.260 174.900 -0.244 0.000 1.345 223 G CA -0.596 44.273 45.100 -0.386 0.000 0.871 223 G HN 0.051 nan 8.290 nan 0.000 0.540 224 P HA 0.458 nan 4.420 nan 0.000 0.278 224 P C -1.125 176.095 177.300 -0.133 0.000 1.238 224 P CA -0.076 62.990 63.100 -0.056 0.000 0.794 224 P CB 0.534 32.229 31.700 -0.007 0.000 0.955 225 Y N 0.523 120.835 120.300 0.020 0.000 2.320 225 Y HA 0.206 4.756 4.550 -0.000 0.000 0.334 225 Y C 1.269 177.206 175.900 0.061 0.000 1.055 225 Y CA -0.211 57.882 58.100 -0.011 0.000 1.143 225 Y CB 1.165 39.536 38.460 -0.148 0.000 1.193 225 Y HN 0.405 nan 8.280 nan 0.000 0.477 226 E N 2.864 123.175 120.200 0.185 0.000 2.216 226 E HA 0.533 4.883 4.350 -0.000 0.000 0.279 226 E C -1.163 175.601 176.600 0.274 0.000 0.997 226 E CA -0.685 55.835 56.400 0.201 0.000 0.817 226 E CB 1.478 31.287 29.700 0.183 0.000 1.096 226 E HN 0.517 nan 8.360 nan 0.000 0.393 227 I N 2.288 122.946 120.570 0.146 0.000 2.519 227 I HA 0.022 4.192 4.170 -0.000 0.000 0.287 227 I C 0.349 176.338 176.117 -0.213 0.000 1.047 227 I CA -0.552 60.747 61.300 -0.001 0.000 1.381 227 I CB 0.766 38.686 38.000 -0.132 0.000 1.417 227 I HN 0.661 nan 8.210 nan 0.000 0.540 228 D N 8.982 129.013 120.400 -0.615 0.000 2.472 228 D HA -0.016 4.624 4.640 -0.000 0.000 0.248 228 D C -1.436 174.555 176.300 -0.516 0.000 1.174 228 D CA -1.561 51.678 54.000 -1.268 0.000 0.883 228 D CB 0.948 41.078 40.800 -1.116 0.000 1.149 228 D HN 0.235 nan 8.370 nan 0.000 0.488 229 P HA -0.097 nan 4.420 nan 0.000 0.226 229 P C 0.193 177.402 177.300 -0.153 0.000 1.153 229 P CA 0.787 63.789 63.100 -0.163 0.000 0.777 229 P CB 0.395 32.010 31.700 -0.142 0.000 0.794 230 E N -0.217 119.821 120.200 -0.270 0.000 2.437 230 E HA 0.042 4.392 4.350 -0.000 0.000 0.195 230 E C 0.417 176.875 176.600 -0.236 0.000 1.029 230 E CA -0.654 55.599 56.400 -0.244 0.000 0.948 230 E CB -0.688 28.869 29.700 -0.237 0.000 1.082 230 E HN 0.471 nan 8.360 nan 0.000 0.456 231 Y N 1.063 121.203 120.300 -0.266 0.000 2.578 231 Y HA 0.349 4.899 4.550 -0.000 0.000 0.339 231 Y C -2.295 173.516 175.900 -0.148 0.000 1.231 231 Y CA -2.350 55.621 58.100 -0.214 0.000 1.461 231 Y CB -0.335 38.008 38.460 -0.194 0.000 1.323 231 Y HN -0.171 nan 8.280 nan 0.000 0.590 232 P HA 0.099 nan 4.420 nan 0.000 0.278 232 P C 0.274 177.537 177.300 -0.063 0.000 1.266 232 P CA -0.625 62.493 63.100 0.031 0.000 0.807 232 P CB 1.228 32.955 31.700 0.045 0.000 1.094 233 L N 0.522 121.699 121.223 -0.077 0.000 2.109 233 L HA 0.177 4.517 4.340 -0.000 0.000 0.207 233 L C 0.367 177.187 176.870 -0.084 0.000 1.086 233 L CA 1.739 56.510 54.840 -0.116 0.000 0.760 233 L CB -0.402 41.564 42.059 -0.156 0.000 0.910 233 L HN 0.285 nan 8.230 nan 0.000 0.437 234 L N -0.818 120.369 121.223 -0.061 0.000 2.470 234 L HA 0.636 4.976 4.340 -0.000 0.000 0.268 234 L C -0.989 175.870 176.870 -0.019 0.000 0.964 234 L CA 0.262 55.059 54.840 -0.071 0.000 0.839 234 L CB 1.854 43.828 42.059 -0.141 0.000 1.276 234 L HN 0.011 nan 8.230 nan 0.000 0.403 235 T N 1.525 116.108 114.554 0.048 0.000 3.003 235 T HA 0.282 4.632 4.350 -0.000 0.000 0.354 235 T C -0.745 174.057 174.700 0.170 0.000 1.651 235 T CA 0.115 62.294 62.100 0.131 0.000 1.103 235 T CB 1.422 70.416 68.868 0.211 0.000 1.450 235 T HN 0.567 nan 8.240 nan 0.000 0.484 236 S N 2.169 117.944 115.700 0.124 0.000 2.602 236 S HA 0.159 4.629 4.470 -0.000 0.000 0.240 236 S C 1.086 175.658 174.600 -0.047 0.000 0.992 236 S CA -0.019 58.154 58.200 -0.045 0.000 0.971 236 S CB -0.375 62.817 63.200 -0.014 0.000 0.855 236 S HN 0.689 nan 8.310 nan 0.000 0.481 237 W N 3.179 124.501 121.300 0.038 0.000 2.318 237 W HA -0.225 4.435 4.660 0.000 0.000 0.313 237 W C 2.037 178.567 176.519 0.019 0.000 1.221 237 W CA 2.379 59.775 57.345 0.086 0.000 1.266 237 W CB -0.576 28.968 29.460 0.141 0.000 1.150 237 W HN 0.679 nan 8.180 nan 0.000 0.496 238 H N -1.694 117.237 119.070 -0.230 0.000 2.559 238 H HA 0.035 4.591 4.556 -0.000 0.000 0.273 238 H C -0.338 174.775 175.328 -0.357 0.000 1.000 238 H CA 1.151 56.886 56.048 -0.522 0.000 1.195 238 H CB -0.563 29.129 29.762 -0.117 0.000 1.368 238 H HN 0.088 nan 8.280 nan 0.000 0.592 239 D N 2.104 122.089 120.400 -0.692 0.000 2.432 239 D HA 0.150 4.790 4.640 -0.000 0.000 0.265 239 D C -1.927 174.201 176.300 -0.287 0.000 1.160 239 D CA -2.406 51.334 54.000 -0.433 0.000 0.911 239 D CB 1.541 42.073 40.800 -0.447 0.000 1.052 239 D HN 0.067 nan 8.370 nan 0.000 0.508 240 P HA 0.015 nan 4.420 nan 0.000 0.242 240 P C 0.722 177.943 177.300 -0.131 0.000 1.197 240 P CA 0.259 63.236 63.100 -0.205 0.000 0.765 240 P CB 0.439 32.001 31.700 -0.230 0.000 0.936 241 R N -1.316 119.117 120.500 -0.111 0.000 2.312 241 R HA 0.121 4.461 4.340 -0.000 0.000 0.205 241 R C 0.771 177.051 176.300 -0.033 0.000 0.904 241 R CA -0.355 55.706 56.100 -0.065 0.000 1.052 241 R CB -0.396 29.869 30.300 -0.059 0.000 1.014 241 R HN 0.090 nan 8.270 nan 0.000 0.503 242 N N 0.619 119.296 118.700 -0.038 0.000 2.454 242 N HA -0.037 4.703 4.740 -0.000 0.000 0.254 242 N C 0.590 176.124 175.510 0.040 0.000 1.228 242 N CA 0.367 53.415 53.050 -0.003 0.000 0.900 242 N CB 0.979 39.457 38.487 -0.015 0.000 1.089 242 N HN -0.143 nan 8.380 nan 0.000 0.449 243 S N 1.564 117.298 115.700 0.058 0.000 2.399 243 S HA -0.015 4.455 4.470 -0.000 0.000 0.231 243 S C 0.556 175.227 174.600 0.118 0.000 1.022 243 S CA 0.707 58.961 58.200 0.089 0.000 0.983 243 S CB -0.138 63.115 63.200 0.089 0.000 0.803 243 S HN 0.455 nan 8.310 nan 0.000 0.480 244 L N 2.470 123.761 121.223 0.113 0.000 2.264 244 L HA 0.384 4.724 4.340 -0.000 0.000 0.289 244 L C 0.059 177.021 176.870 0.153 0.000 1.044 244 L CA -0.496 54.430 54.840 0.144 0.000 0.807 244 L CB 0.830 42.986 42.059 0.162 0.000 1.192 244 L HN 0.149 nan 8.230 nan 0.000 0.425 245 Q N 2.362 122.273 119.800 0.185 0.000 2.418 245 Q HA 0.370 4.710 4.340 -0.000 0.000 0.276 245 Q C -0.276 175.828 176.000 0.173 0.000 1.081 245 Q CA -0.878 55.055 55.803 0.216 0.000 0.864 245 Q CB 1.853 30.810 28.738 0.365 0.000 1.384 245 Q HN 0.390 nan 8.270 nan 0.000 0.467 246 K N -0.817 119.675 120.400 0.153 0.000 3.071 246 K HA -0.161 4.159 4.320 -0.000 0.000 0.265 246 K C -0.810 175.984 176.600 0.323 0.000 1.060 246 K CA 0.227 56.612 56.287 0.162 0.000 0.767 246 K CB -2.366 30.125 32.500 -0.014 0.000 1.241 246 K HN 0.538 nan 8.250 nan 0.000 0.486 247 C N 1.267 120.710 119.300 0.239 0.000 2.540 247 C HA 0.550 5.010 4.460 -0.000 0.000 0.377 247 C C 1.344 176.334 174.990 -0.001 0.000 1.274 247 C CA 0.320 59.451 59.018 0.189 0.000 1.718 247 C CB -0.423 27.344 27.740 0.044 0.000 2.391 247 C HN 0.714 nan 8.230 nan 0.000 0.565 248 G N 0.822 109.624 108.800 0.003 0.000 2.340 248 G HA2 0.470 4.430 3.960 -0.000 0.000 0.299 248 G HA3 0.470 4.430 3.960 -0.000 0.000 0.299 248 G C -0.701 174.233 174.900 0.057 0.000 1.291 248 G CA -0.609 44.257 45.100 -0.391 0.000 0.841 248 G HN 0.777 nan 8.290 nan 0.000 0.500 249 H N -1.205 117.848 119.070 -0.028 0.000 2.794 249 H HA 0.058 4.614 4.556 -0.000 0.000 0.334 249 H C 0.410 175.910 175.328 0.287 0.000 1.154 249 H CA 1.149 57.339 56.048 0.236 0.000 1.129 249 H CB -1.028 28.940 29.762 0.343 0.000 1.600 249 H HN 1.450 nan 8.280 nan 0.000 0.410 250 A N 1.878 124.896 122.820 0.330 0.000 2.281 250 A HA 0.806 5.126 4.320 -0.000 0.000 0.329 250 A C 0.017 177.857 177.584 0.426 0.000 1.122 250 A CA 0.103 52.371 52.037 0.385 0.000 0.850 250 A CB 1.287 20.500 19.000 0.356 0.000 1.207 250 A HN 0.825 nan 8.150 nan 0.000 0.495 251 S N -0.306 115.580 115.700 0.310 0.000 2.569 251 S HA 0.653 5.123 4.470 -0.000 0.000 0.280 251 S C -1.109 173.529 174.600 0.064 0.000 1.111 251 S CA -0.626 57.692 58.200 0.196 0.000 0.887 251 S CB 1.271 64.531 63.200 0.100 0.000 1.095 251 S HN 1.098 nan 8.310 nan 0.000 0.476 252 L N 2.213 123.333 121.223 -0.172 0.000 2.295 252 L HA 0.818 5.158 4.340 -0.000 0.000 0.285 252 L C -0.765 176.090 176.870 -0.025 0.000 1.035 252 L CA -0.543 54.128 54.840 -0.282 0.000 0.806 252 L CB 1.518 42.989 42.059 -0.980 0.000 1.214 252 L HN 0.742 nan 8.230 nan 0.000 0.426 253 V N 5.336 125.357 119.914 0.178 0.000 2.628 253 V HA 0.420 4.540 4.120 -0.000 0.000 0.306 253 V C -0.963 175.276 176.094 0.241 0.000 1.045 253 V CA -0.499 61.956 62.300 0.258 0.000 0.905 253 V CB 1.698 33.712 31.823 0.318 0.000 0.997 253 V HN 0.894 nan 8.190 nan 0.000 0.436 254 H N 4.359 123.398 119.070 -0.051 0.000 2.581 254 H HA 0.442 4.998 4.556 -0.000 0.000 0.308 254 H C 0.165 175.394 175.328 -0.166 0.000 1.040 254 H CA -0.304 55.444 56.048 -0.500 0.000 1.231 254 H CB 1.186 30.466 29.762 -0.803 0.000 1.396 254 H HN 0.885 nan 8.280 nan 0.000 0.467 255 T N 1.226 115.675 114.554 -0.174 0.000 2.813 255 T HA -0.082 4.268 4.350 -0.000 0.000 0.297 255 T C 1.684 176.264 174.700 -0.200 0.000 1.036 255 T CA -0.574 61.499 62.100 -0.045 0.000 1.044 255 T CB 0.731 69.502 68.868 -0.162 0.000 0.993 255 T HN 0.816 nan 8.240 nan 0.000 0.535 256 H N 0.093 119.166 119.070 0.004 0.000 2.543 256 H HA -0.050 4.506 4.556 -0.000 0.000 0.286 256 H C 1.183 176.449 175.328 -0.103 0.000 1.037 256 H CA 1.399 57.397 56.048 -0.083 0.000 1.250 256 H CB -0.983 28.773 29.762 -0.010 0.000 1.373 256 H HN 0.771 nan 8.280 nan 0.000 0.580 257 T N -2.173 112.080 114.554 -0.501 0.000 3.206 257 T HA 0.071 4.421 4.350 -0.000 0.000 0.253 257 T C 0.207 174.797 174.700 -0.183 0.000 1.042 257 T CA 0.224 62.126 62.100 -0.330 0.000 0.931 257 T CB -0.296 68.364 68.868 -0.347 0.000 1.029 257 T HN 0.278 nan 8.240 nan 0.000 0.564 258 D N 0.984 121.231 120.400 -0.255 0.000 2.746 258 D HA -0.148 4.492 4.640 -0.000 0.000 0.236 258 D C -0.425 175.880 176.300 0.009 0.000 1.129 258 D CA 0.811 54.737 54.000 -0.123 0.000 0.691 258 D CB -1.313 39.508 40.800 0.036 0.000 1.077 258 D HN 0.800 nan 8.370 nan 0.000 0.432 259 E N -0.966 119.192 120.200 -0.071 0.000 2.281 259 E HA 0.679 5.029 4.350 -0.000 0.000 0.262 259 E C -0.494 176.110 176.600 0.007 0.000 0.933 259 E CA -0.886 55.567 56.400 0.089 0.000 0.809 259 E CB 1.046 30.871 29.700 0.208 0.000 1.242 259 E HN 0.133 nan 8.360 nan 0.000 0.418 260 W N 0.914 122.335 121.300 0.202 0.000 2.683 260 W HA 0.451 5.111 4.660 0.000 0.000 0.329 260 W C -1.150 175.277 176.519 -0.153 0.000 1.037 260 W CA -0.379 57.062 57.345 0.161 0.000 1.232 260 W CB 0.976 30.546 29.460 0.182 0.000 1.390 260 W HN 0.402 nan 8.180 nan 0.000 0.465 261 Y N 2.493 122.961 120.300 0.279 0.000 2.524 261 Y HA 0.615 5.165 4.550 -0.000 0.000 0.347 261 Y C -0.917 175.083 175.900 0.165 0.000 1.005 261 Y CA -1.331 56.876 58.100 0.178 0.000 1.025 261 Y CB 2.072 40.602 38.460 0.117 0.000 1.275 261 Y HN 0.198 nan 8.280 nan 0.000 0.460 262 L N 2.756 124.148 121.223 0.280 0.000 2.345 262 L HA 0.855 5.195 4.340 -0.000 0.000 0.274 262 L C -0.595 176.447 176.870 0.287 0.000 0.999 262 L CA -0.427 54.554 54.840 0.236 0.000 0.849 262 L CB 0.740 42.915 42.059 0.192 0.000 1.220 262 L HN 0.708 nan 8.230 nan 0.000 0.422 263 A N 3.869 126.829 122.820 0.233 0.000 2.363 263 A HA 0.668 4.988 4.320 -0.000 0.000 0.270 263 A C -0.793 176.932 177.584 0.234 0.000 1.121 263 A CA 0.076 52.208 52.037 0.157 0.000 0.800 263 A CB -0.070 18.981 19.000 0.086 0.000 1.052 263 A HN 0.983 nan 8.150 nan 0.000 0.493 264 H N -0.719 118.412 119.070 0.103 0.000 3.014 264 H HA 0.601 5.157 4.556 -0.000 0.000 0.337 264 H C -0.857 174.537 175.328 0.110 0.000 1.320 264 H CA -1.088 55.044 56.048 0.141 0.000 1.128 264 H CB 0.338 30.180 29.762 0.133 0.000 1.862 264 H HN 0.740 nan 8.280 nan 0.000 0.536 265 L N 0.966 122.306 121.223 0.196 0.000 2.439 265 L HA 0.815 5.155 4.340 -0.000 0.000 0.259 265 L C -0.262 176.727 176.870 0.198 0.000 1.129 265 L CA -0.774 54.133 54.840 0.111 0.000 0.803 265 L CB 1.271 43.423 42.059 0.156 0.000 1.161 265 L HN 0.863 nan 8.230 nan 0.000 0.462 266 V N -2.490 117.490 119.914 0.110 0.000 3.216 266 V HA 0.996 5.116 4.120 -0.000 0.000 0.302 266 V C -0.185 175.974 176.094 0.108 0.000 1.286 266 V CA -0.069 62.321 62.300 0.149 0.000 1.048 266 V CB 1.162 33.058 31.823 0.122 0.000 1.081 266 V HN 1.200 nan 8.190 nan 0.000 0.442 267 G N 0.747 109.615 108.800 0.114 0.000 2.452 267 G HA2 0.723 4.683 3.960 -0.000 0.000 0.324 267 G HA3 0.723 4.683 3.960 -0.000 0.000 0.324 267 G C -0.915 174.097 174.900 0.186 0.000 1.214 267 G CA -1.055 44.118 45.100 0.121 0.000 0.947 267 G HN 0.800 nan 8.290 nan 0.000 0.478 268 R N 2.644 123.287 120.500 0.238 0.000 2.312 268 R HA 0.277 4.617 4.340 -0.000 0.000 0.310 268 R C -2.631 173.915 176.300 0.409 0.000 1.064 268 R CA -1.456 54.832 56.100 0.312 0.000 0.983 268 R CB 2.013 32.508 30.300 0.325 0.000 1.139 268 R HN 0.338 nan 8.270 nan 0.000 0.536 269 P HA -0.039 nan 4.420 nan 0.000 0.266 269 P C 0.017 177.367 177.300 0.084 0.000 1.195 269 P CA 0.008 63.248 63.100 0.232 0.000 0.768 269 P CB 0.629 32.431 31.700 0.170 0.000 0.838 270 L N 5.022 126.241 121.223 -0.007 0.000 2.499 270 L HA 0.079 4.419 4.340 -0.000 0.000 0.281 270 L C -1.637 175.172 176.870 -0.102 0.000 1.234 270 L CA -1.407 53.295 54.840 -0.229 0.000 0.839 270 L CB -0.640 41.364 42.059 -0.093 0.000 1.104 270 L HN 0.292 nan 8.230 nan 0.000 0.500 271 P HA -0.090 nan 4.420 nan 0.000 0.261 271 P C 0.416 177.702 177.300 -0.022 0.000 1.183 271 P CA 0.166 63.227 63.100 -0.065 0.000 0.761 271 P CB 0.732 32.389 31.700 -0.072 0.000 0.785 272 V N 3.318 123.226 119.914 -0.011 0.000 2.951 272 V HA 0.157 4.277 4.120 -0.000 0.000 0.255 272 V C 1.060 177.152 176.094 -0.003 0.000 1.088 272 V CA 1.862 64.165 62.300 0.004 0.000 1.109 272 V CB -1.263 30.547 31.823 -0.022 0.000 0.724 272 V HN 0.904 nan 8.190 nan 0.000 0.471 273 G N 1.193 109.984 108.800 -0.015 0.000 2.562 273 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.250 273 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.250 273 G C 0.009 174.898 174.900 -0.018 0.000 1.269 273 G CA 0.331 45.422 45.100 -0.017 0.000 0.919 273 G HN 0.782 nan 8.290 nan 0.000 0.574 274 N N 1.942 120.632 118.700 -0.017 0.000 3.245 274 N HA 0.319 5.059 4.740 -0.000 0.000 0.296 274 N C -0.217 175.283 175.510 -0.018 0.000 1.254 274 N CA 0.297 53.336 53.050 -0.018 0.000 1.190 274 N CB -0.167 38.310 38.487 -0.017 0.000 1.460 274 N HN 0.483 nan 8.380 nan 0.000 0.538 275 Q N 0.775 120.562 119.800 -0.021 0.000 2.421 275 Q HA 0.459 4.798 4.340 -0.000 0.000 0.280 275 Q C -2.543 173.436 176.000 -0.034 0.000 1.085 275 Q CA -1.789 54.001 55.803 -0.022 0.000 0.807 275 Q CB 1.650 30.381 28.738 -0.013 0.000 1.405 275 Q HN 0.333 nan 8.270 nan 0.000 0.419 276 P HA -0.045 nan 4.420 nan 0.000 0.257 276 P C 0.849 178.108 177.300 -0.069 0.000 1.189 276 P CA 0.258 63.330 63.100 -0.047 0.000 0.780 276 P CB 0.557 32.234 31.700 -0.039 0.000 0.772 277 V N 4.581 124.449 119.914 -0.077 0.000 2.594 277 V HA -0.211 3.909 4.120 -0.000 0.000 0.253 277 V C 2.011 178.023 176.094 -0.138 0.000 1.069 277 V CA 1.694 63.932 62.300 -0.103 0.000 1.082 277 V CB -0.528 31.239 31.823 -0.093 0.000 0.680 277 V HN 0.455 nan 8.190 nan 0.000 0.469 278 L N -0.692 120.458 121.223 -0.122 0.000 2.307 278 L HA 0.034 4.374 4.340 -0.000 0.000 0.211 278 L C 2.421 179.218 176.870 -0.121 0.000 1.099 278 L CA 1.369 56.126 54.840 -0.138 0.000 0.816 278 L CB -0.380 41.614 42.059 -0.110 0.000 0.952 278 L HN 0.389 nan 8.230 nan 0.000 0.455 279 E N 0.616 120.758 120.200 -0.097 0.000 2.086 279 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 279 E C 0.653 177.183 176.600 -0.117 0.000 0.975 279 E CA 0.518 56.870 56.400 -0.080 0.000 0.813 279 E CB 0.389 30.059 29.700 -0.051 0.000 0.768 279 E HN 0.425 nan 8.360 nan 0.000 0.457 280 Q N 0.815 120.535 119.800 -0.134 0.000 2.560 280 Q HA 0.236 4.575 4.340 -0.000 0.000 0.238 280 Q C 0.211 176.058 176.000 -0.254 0.000 1.079 280 Q CA -0.464 55.242 55.803 -0.162 0.000 0.866 280 Q CB 1.146 29.836 28.738 -0.079 0.000 1.153 280 Q HN 0.037 nan 8.270 nan 0.000 0.530 281 R N 0.618 120.861 120.500 -0.429 0.000 2.236 281 R HA 0.128 4.468 4.340 -0.000 0.000 0.208 281 R C 0.679 176.609 176.300 -0.616 0.000 1.036 281 R CA 0.666 56.343 56.100 -0.705 0.000 1.001 281 R CB 0.379 29.842 30.300 -1.395 0.000 0.896 281 R HN 0.727 nan 8.270 nan 0.000 0.464 282 G N -0.398 108.161 108.800 -0.401 0.000 2.335 282 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.592 282 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.592 282 G C -1.855 172.969 174.900 -0.128 0.000 1.442 282 G CA -0.986 44.038 45.100 -0.126 0.000 0.976 282 G HN 0.042 nan 8.290 nan 0.000 0.652 283 Y N -0.661 119.727 120.300 0.146 0.000 2.364 283 Y HA 0.554 5.104 4.550 -0.000 0.000 0.340 283 Y C 0.616 176.628 175.900 0.186 0.000 0.975 283 Y CA -0.601 57.594 58.100 0.158 0.000 1.089 283 Y CB 2.140 40.660 38.460 0.099 0.000 1.192 283 Y HN 0.680 nan 8.280 nan 0.000 0.454 284 C N 6.010 125.516 119.300 0.343 0.000 2.242 284 C HA 0.220 4.680 4.460 -0.000 0.000 0.317 284 C C -1.162 174.011 174.990 0.305 0.000 1.087 284 C CA -1.413 57.803 59.018 0.330 0.000 1.535 284 C CB 0.129 28.027 27.740 0.263 0.000 1.893 284 C HN 0.668 nan 8.230 nan 0.000 0.426 285 P HA -0.055 nan 4.420 nan 0.000 0.225 285 P C 0.910 178.321 177.300 0.184 0.000 1.156 285 P CA 1.127 64.350 63.100 0.205 0.000 0.787 285 P CB 0.236 32.083 31.700 0.246 0.000 0.802 286 L N -1.484 119.906 121.223 0.278 0.000 2.599 286 L HA 0.216 4.556 4.340 -0.000 0.000 0.230 286 L C 1.577 178.535 176.870 0.146 0.000 1.141 286 L CA 0.338 55.279 54.840 0.168 0.000 0.877 286 L CB -1.293 40.803 42.059 0.062 0.000 1.009 286 L HN 0.089 nan 8.230 nan 0.000 0.447 287 G N 1.349 110.261 108.800 0.186 0.000 2.552 287 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.265 287 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.265 287 G C -0.110 174.889 174.900 0.165 0.000 1.234 287 G CA -0.311 44.904 45.100 0.191 0.000 0.944 287 G HN 0.376 nan 8.290 nan 0.000 0.568 288 R N 1.167 121.768 120.500 0.170 0.000 2.294 288 R HA 0.533 4.873 4.340 -0.000 0.000 0.319 288 R C 0.101 176.452 176.300 0.084 0.000 0.984 288 R CA -0.354 55.816 56.100 0.117 0.000 0.861 288 R CB 1.382 31.739 30.300 0.095 0.000 1.104 288 R HN 0.638 nan 8.270 nan 0.000 0.451 289 E N 0.720 120.937 120.200 0.029 0.000 2.281 289 E HA 0.335 4.685 4.350 -0.000 0.000 0.257 289 E C -0.586 175.952 176.600 -0.103 0.000 0.971 289 E CA -0.860 55.511 56.400 -0.047 0.000 0.839 289 E CB 1.783 31.453 29.700 -0.049 0.000 1.238 289 E HN 0.284 nan 8.360 nan 0.000 0.412 290 T N 1.009 115.448 114.554 -0.192 0.000 2.771 290 T HA 0.419 4.769 4.350 -0.000 0.000 0.281 290 T C -0.543 173.975 174.700 -0.303 0.000 0.982 290 T CA -0.476 61.467 62.100 -0.262 0.000 0.978 290 T CB 1.148 69.818 68.868 -0.330 0.000 0.930 290 T HN 0.245 nan 8.240 nan 0.000 0.447 291 S N 2.360 117.820 115.700 -0.399 0.000 2.689 291 S HA 0.783 5.253 4.470 -0.000 0.000 0.306 291 S C -0.826 173.592 174.600 -0.302 0.000 1.104 291 S CA -0.777 57.210 58.200 -0.355 0.000 0.973 291 S CB 1.425 64.415 63.200 -0.350 0.000 1.121 291 S HN 0.697 nan 8.310 nan 0.000 0.523 292 I N 1.158 121.689 120.570 -0.066 0.000 2.686 292 I HA 0.411 4.581 4.170 -0.000 0.000 0.295 292 I C -1.628 174.641 176.117 0.252 0.000 1.114 292 I CA -0.506 60.863 61.300 0.116 0.000 1.038 292 I CB 1.752 39.819 38.000 0.111 0.000 1.238 292 I HN 0.446 nan 8.210 nan 0.000 0.420 293 Q N 5.598 125.586 119.800 0.314 0.000 2.351 293 Q HA 0.479 4.818 4.340 -0.000 0.000 0.273 293 Q C -0.945 175.138 176.000 0.139 0.000 1.077 293 Q CA -0.816 55.125 55.803 0.229 0.000 0.843 293 Q CB 2.384 31.216 28.738 0.157 0.000 1.367 293 Q HN 0.599 nan 8.270 nan 0.000 0.449 294 R N 1.318 121.794 120.500 -0.040 0.000 2.390 294 R HA 0.400 4.739 4.340 -0.000 0.000 0.291 294 R C -0.389 175.757 176.300 -0.257 0.000 1.070 294 R CA -0.258 55.585 56.100 -0.428 0.000 1.014 294 R CB 0.530 30.646 30.300 -0.306 0.000 1.007 294 R HN 0.444 nan 8.270 nan 0.000 0.466 295 I N 3.705 124.105 120.570 -0.284 0.000 2.562 295 I HA 0.262 4.432 4.170 -0.000 0.000 0.301 295 I C 0.074 176.066 176.117 -0.210 0.000 1.003 295 I CA -0.437 60.724 61.300 -0.232 0.000 1.127 295 I CB 1.742 39.608 38.000 -0.224 0.000 1.304 295 I HN 0.792 nan 8.210 nan 0.000 0.446 296 E N 3.830 123.854 120.200 -0.293 0.000 2.369 296 E HA 0.521 4.871 4.350 -0.000 0.000 0.270 296 E C -2.050 174.312 176.600 -0.396 0.000 0.909 296 E CA -0.844 55.448 56.400 -0.180 0.000 0.775 296 E CB 1.672 31.339 29.700 -0.055 0.000 1.270 296 E HN 0.341 nan 8.360 nan 0.000 0.445 297 W N 1.136 122.352 121.300 -0.140 0.000 2.529 297 W HA 0.534 5.194 4.660 -0.000 0.000 0.321 297 W C -1.083 175.400 176.519 -0.061 0.000 1.047 297 W CA -0.592 56.658 57.345 -0.158 0.000 1.216 297 W CB 2.087 31.394 29.460 -0.256 0.000 1.357 297 W HN 0.251 nan 8.180 nan 0.000 0.489 298 V N 4.075 124.100 119.914 0.185 0.000 2.482 298 V HA 0.173 4.293 4.120 -0.000 0.000 0.295 298 V C -0.529 175.693 176.094 0.213 0.000 1.026 298 V CA -1.106 61.288 62.300 0.156 0.000 0.856 298 V CB 1.529 33.407 31.823 0.093 0.000 1.001 298 V HN 0.669 nan 8.190 nan 0.000 0.424 299 D N 4.338 124.840 120.400 0.171 0.000 2.708 299 D HA -0.193 4.447 4.640 -0.000 0.000 0.236 299 D C 0.803 177.166 176.300 0.105 0.000 1.146 299 D CA 1.157 55.251 54.000 0.156 0.000 0.662 299 D CB -0.794 40.130 40.800 0.206 0.000 1.059 299 D HN 0.852 nan 8.370 nan 0.000 0.428 300 N N -2.397 116.378 118.700 0.124 0.000 2.741 300 N HA -0.260 4.480 4.740 -0.000 0.000 0.251 300 N C -0.582 174.938 175.510 0.017 0.000 1.112 300 N CA 1.352 54.451 53.050 0.081 0.000 0.750 300 N CB -1.502 36.985 38.487 -0.000 0.000 1.119 300 N HN 0.566 nan 8.380 nan 0.000 0.561 301 W N 0.994 122.438 121.300 0.240 0.000 2.632 301 W HA 0.442 5.102 4.660 -0.000 0.000 0.328 301 W C -1.998 174.367 176.519 -0.257 0.000 1.044 301 W CA -1.826 55.557 57.345 0.064 0.000 1.225 301 W CB 1.335 30.778 29.460 -0.027 0.000 1.396 301 W HN -0.176 nan 8.180 nan 0.000 0.499 302 P HA 0.188 nan 4.420 nan 0.000 0.271 302 P C -0.491 176.528 177.300 -0.469 0.000 1.218 302 P CA -0.044 62.422 63.100 -1.057 0.000 0.780 302 P CB 0.932 32.031 31.700 -1.002 0.000 0.901 303 R N 1.379 121.610 120.500 -0.448 0.000 2.621 303 R HA 0.370 4.710 4.340 -0.000 0.000 0.284 303 R C -1.043 175.129 176.300 -0.214 0.000 0.998 303 R CA -1.154 54.800 56.100 -0.244 0.000 0.895 303 R CB 1.715 31.921 30.300 -0.157 0.000 1.195 303 R HN 0.215 nan 8.270 nan 0.000 0.450 304 V N 3.727 123.553 119.914 -0.146 0.000 2.415 304 V HA 0.057 4.177 4.120 -0.000 0.000 0.267 304 V C 0.713 176.762 176.094 -0.076 0.000 1.042 304 V CA -0.457 61.782 62.300 -0.102 0.000 1.000 304 V CB 1.046 32.824 31.823 -0.074 0.000 1.015 304 V HN 0.385 nan 8.190 nan 0.000 0.478 305 V N 5.658 125.527 119.914 -0.074 0.000 2.557 305 V HA 0.361 4.481 4.120 -0.000 0.000 0.301 305 V C 1.435 177.521 176.094 -0.014 0.000 1.026 305 V CA 1.483 63.757 62.300 -0.045 0.000 1.137 305 V CB 0.100 31.897 31.823 -0.044 0.000 0.917 305 V HN 1.260 nan 8.190 nan 0.000 0.484 306 G N 3.020 111.816 108.800 -0.007 0.000 2.176 306 G HA2 0.237 4.197 3.960 -0.000 0.000 0.232 306 G HA3 0.237 4.197 3.960 -0.000 0.000 0.232 306 G C 0.682 175.588 174.900 0.011 0.000 0.986 306 G CA -0.141 44.965 45.100 0.009 0.000 0.643 306 G HN 2.420 nan 8.290 nan 0.000 0.522 307 G N -0.488 108.311 108.800 -0.001 0.000 2.650 307 G HA2 0.329 4.289 3.960 -0.000 0.000 0.686 307 G HA3 0.329 4.289 3.960 -0.000 0.000 0.686 307 G C 0.477 175.383 174.900 0.010 0.000 1.205 307 G CA 0.420 45.524 45.100 0.007 0.000 0.781 307 G HN 1.476 nan 8.290 nan 0.000 0.648 308 K N -0.004 120.408 120.400 0.021 0.000 2.362 308 K HA -0.096 4.224 4.320 -0.000 0.000 0.200 308 K C 2.064 178.696 176.600 0.052 0.000 1.046 308 K CA 1.713 58.011 56.287 0.019 0.000 0.952 308 K CB 0.014 32.519 32.500 0.007 0.000 0.753 308 K HN 0.610 nan 8.250 nan 0.000 0.466 309 Q N 1.744 121.594 119.800 0.082 0.000 2.364 309 Q HA -0.027 4.313 4.340 -0.000 0.000 0.207 309 Q C 0.554 176.568 176.000 0.024 0.000 0.970 309 Q CA 1.360 57.187 55.803 0.039 0.000 0.888 309 Q CB -0.581 28.149 28.738 -0.012 0.000 0.951 309 Q HN 0.391 nan 8.270 nan 0.000 0.469 310 G N 0.620 109.432 108.800 0.020 0.000 2.862 310 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.686 310 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.686 310 G C -0.841 174.111 174.900 0.087 0.000 1.134 310 G CA -0.052 45.079 45.100 0.051 0.000 0.791 310 G HN 0.326 nan 8.290 nan 0.000 0.592 311 S N 0.483 116.244 115.700 0.100 0.000 2.593 311 S HA 0.606 5.076 4.470 -0.000 0.000 0.297 311 S C 1.392 176.054 174.600 0.103 0.000 1.112 311 S CA -0.200 58.053 58.200 0.088 0.000 1.043 311 S CB 2.100 65.343 63.200 0.071 0.000 1.054 311 S HN 1.022 nan 8.310 nan 0.000 0.516 312 V N 1.542 121.507 119.914 0.085 0.000 2.407 312 V HA 0.023 4.143 4.120 -0.000 0.000 0.245 312 V C 0.425 176.565 176.094 0.076 0.000 1.041 312 V CA 1.091 63.438 62.300 0.080 0.000 1.040 312 V CB -0.276 31.588 31.823 0.070 0.000 0.671 312 V HN 0.679 nan 8.190 nan 0.000 0.455 313 N N 0.695 119.438 118.700 0.072 0.000 2.444 313 N HA 0.468 5.208 4.740 -0.000 0.000 0.262 313 N C -1.034 174.524 175.510 0.079 0.000 0.974 313 N CA 0.100 53.191 53.050 0.069 0.000 0.933 313 N CB 2.355 40.875 38.487 0.055 0.000 1.137 313 N HN 0.040 nan 8.380 nan 0.000 0.498 314 V N 0.926 120.899 119.914 0.097 0.000 2.735 314 V HA 0.236 4.356 4.120 -0.000 0.000 0.310 314 V C 0.341 176.516 176.094 0.136 0.000 1.061 314 V CA -1.000 61.376 62.300 0.127 0.000 0.913 314 V CB 2.590 34.520 31.823 0.178 0.000 1.005 314 V HN 0.574 nan 8.190 nan 0.000 0.428 315 E N 2.764 123.049 120.200 0.141 0.000 2.366 315 E HA 0.393 4.743 4.350 -0.000 0.000 0.266 315 E C 0.112 176.844 176.600 0.221 0.000 1.015 315 E CA -0.208 56.276 56.400 0.139 0.000 0.906 315 E CB 0.983 30.750 29.700 0.113 0.000 0.979 315 E HN 0.869 nan 8.360 nan 0.000 0.443 316 A N 6.156 129.050 122.820 0.124 0.000 2.351 316 A HA 0.403 4.723 4.320 -0.000 0.000 0.257 316 A C -2.173 175.447 177.584 0.061 0.000 1.087 316 A CA -1.304 50.761 52.037 0.047 0.000 0.798 316 A CB 0.224 19.207 19.000 -0.028 0.000 1.033 316 A HN 0.600 nan 8.150 nan 0.000 0.488 317 P HA 0.144 nan 4.420 nan 0.000 0.272 317 P C -0.868 176.391 177.300 -0.068 0.000 1.240 317 P CA -0.305 62.771 63.100 -0.040 0.000 0.791 317 P CB 0.427 31.987 31.700 -0.234 0.000 0.978 318 K N 1.989 122.355 120.400 -0.058 0.000 2.278 318 K HA 0.373 4.693 4.320 -0.000 0.000 0.237 318 K C 0.024 176.575 176.600 -0.080 0.000 1.229 318 K CA -0.007 56.247 56.287 -0.054 0.000 1.155 318 K CB -1.039 31.442 32.500 -0.032 0.000 1.590 318 K HN 0.467 nan 8.250 nan 0.000 0.290 319 I N 1.831 122.351 120.570 -0.084 0.000 2.533 319 I HA 0.243 4.413 4.170 -0.000 0.000 0.290 319 I C -2.205 173.875 176.117 -0.061 0.000 1.056 319 I CA -2.553 58.712 61.300 -0.057 0.000 1.057 319 I CB 2.112 40.069 38.000 -0.072 0.000 1.240 319 I HN 0.031 nan 8.210 nan 0.000 0.423 320 P HA -0.025 nan 4.420 nan 0.000 0.262 320 P C -0.377 176.854 177.300 -0.114 0.000 1.182 320 P CA 0.072 63.131 63.100 -0.069 0.000 0.761 320 P CB 0.405 32.072 31.700 -0.055 0.000 0.795 321 E N 2.270 122.391 120.200 -0.132 0.000 2.376 321 E HA 0.178 4.528 4.350 -0.000 0.000 0.266 321 E C -1.061 175.385 176.600 -0.258 0.000 1.009 321 E CA -0.259 56.029 56.400 -0.185 0.000 0.902 321 E CB 0.381 29.985 29.700 -0.160 0.000 0.972 321 E HN 0.102 nan 8.360 nan 0.000 0.439 322 V N 6.116 125.803 119.914 -0.378 0.000 2.419 322 V HA 0.228 4.348 4.120 -0.000 0.000 0.287 322 V C -0.300 175.235 176.094 -0.933 0.000 1.017 322 V CA -0.813 61.125 62.300 -0.603 0.000 0.844 322 V CB 1.415 32.850 31.823 -0.648 0.000 1.011 322 V HN 0.659 nan 8.190 nan 0.000 0.429 323 K N 3.358 123.296 120.400 -0.770 0.000 2.098 323 K HA 0.539 4.859 4.320 -0.000 0.000 0.257 323 K C -1.099 174.927 176.600 -0.956 0.000 0.999 323 K CA -0.332 55.516 56.287 -0.731 0.000 0.924 323 K CB 1.452 33.746 32.500 -0.344 0.000 1.028 323 K HN 0.537 nan 8.250 nan 0.000 0.466 324 W N 0.584 121.777 121.300 -0.178 0.000 2.689 324 W HA 0.239 4.899 4.660 -0.000 0.000 0.340 324 W C 0.248 176.705 176.519 -0.103 0.000 1.060 324 W CA -0.807 56.408 57.345 -0.217 0.000 1.218 324 W CB 1.039 30.287 29.460 -0.354 0.000 1.410 324 W HN 0.436 nan 8.180 nan 0.000 0.528 325 E N 2.060 122.372 120.200 0.187 0.000 2.404 325 E HA 0.083 4.433 4.350 -0.000 0.000 0.261 325 E C -0.184 176.490 176.600 0.123 0.000 1.074 325 E CA -0.045 56.420 56.400 0.109 0.000 0.917 325 E CB 0.566 30.315 29.700 0.082 0.000 0.965 325 E HN 0.212 nan 8.360 nan 0.000 0.433 326 K N 0.515 120.939 120.400 0.039 0.000 2.469 326 K HA -0.006 4.314 4.320 -0.000 0.000 0.274 326 K C 0.665 177.285 176.600 0.032 0.000 0.983 326 K CA 0.911 57.196 56.287 -0.004 0.000 0.974 326 K CB 0.385 32.764 32.500 -0.200 0.000 0.913 326 K HN 0.682 nan 8.250 nan 0.000 0.493 327 T N -0.237 114.386 114.554 0.115 0.000 3.188 327 T HA 0.102 4.452 4.350 -0.000 0.000 0.250 327 T C -0.318 174.501 174.700 0.198 0.000 1.077 327 T CA -0.144 62.047 62.100 0.151 0.000 0.967 327 T CB -0.426 68.534 68.868 0.153 0.000 1.006 327 T HN 0.551 nan 8.240 nan 0.000 0.552 328 Y N -2.026 118.276 120.300 0.003 0.000 2.624 328 Y HA 0.700 5.250 4.550 -0.000 0.000 0.334 328 Y C -1.739 174.168 175.900 0.012 0.000 1.155 328 Y CA -2.088 56.001 58.100 -0.019 0.000 1.046 328 Y CB 0.540 38.950 38.460 -0.083 0.000 1.316 328 Y HN -0.197 nan 8.280 nan 0.000 0.457 329 D N 2.101 122.517 120.400 0.027 0.000 2.256 329 D HA 0.160 4.800 4.640 -0.000 0.000 0.250 329 D C 0.440 176.792 176.300 0.087 0.000 1.093 329 D CA -0.173 53.807 54.000 -0.034 0.000 0.882 329 D CB 1.861 42.679 40.800 0.029 0.000 1.185 329 D HN 0.855 nan 8.370 nan 0.000 0.437 330 E N 1.076 121.268 120.200 -0.013 0.000 2.118 330 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 330 E C 0.537 177.226 176.600 0.147 0.000 0.992 330 E CA 1.025 57.510 56.400 0.141 0.000 0.804 330 E CB 0.271 29.988 29.700 0.028 0.000 0.741 330 E HN 0.218 nan 8.360 nan 0.000 0.458 331 K N 1.563 122.004 120.400 0.069 0.000 2.449 331 K HA 0.054 4.374 4.320 -0.000 0.000 0.257 331 K C -1.454 175.182 176.600 0.060 0.000 0.989 331 K CA -0.421 55.898 56.287 0.054 0.000 0.916 331 K CB 1.091 33.560 32.500 -0.052 0.000 1.136 331 K HN -0.217 nan 8.250 nan 0.000 0.439 332 D N 3.495 123.951 120.400 0.094 0.000 2.347 332 D HA 0.107 4.747 4.640 -0.000 0.000 0.235 332 D C -0.084 176.123 176.300 -0.155 0.000 1.149 332 D CA -0.105 53.882 54.000 -0.022 0.000 0.850 332 D CB 0.811 41.597 40.800 -0.024 0.000 1.061 332 D HN 0.602 nan 8.370 nan 0.000 0.487 333 N N 2.759 121.434 118.700 -0.041 0.000 2.461 333 N HA 0.003 4.743 4.740 -0.000 0.000 0.188 333 N C -0.267 175.333 175.510 0.150 0.000 1.134 333 N CA -0.175 52.911 53.050 0.059 0.000 0.878 333 N CB -0.129 38.409 38.487 0.085 0.000 0.972 333 N HN 0.345 nan 8.380 nan 0.000 0.456 334 F N 0.098 120.177 119.950 0.215 0.000 3.067 334 F HA -0.253 4.274 4.527 -0.000 0.000 0.279 334 F C 0.527 176.405 175.800 0.130 0.000 0.945 334 F CA 0.154 58.255 58.000 0.169 0.000 0.948 334 F CB -1.881 37.215 39.000 0.159 0.000 0.898 334 F HN 0.209 nan 8.300 nan 0.000 0.746 335 D N -1.061 119.485 120.400 0.243 0.000 2.333 335 D HA 0.042 4.682 4.640 -0.000 0.000 0.208 335 D C 1.326 177.716 176.300 0.150 0.000 0.984 335 D CA 0.988 55.090 54.000 0.169 0.000 0.873 335 D CB 0.377 41.248 40.800 0.120 0.000 0.935 335 D HN 0.330 nan 8.370 nan 0.000 0.521 336 S N 0.280 116.084 115.700 0.172 0.000 2.608 336 S HA 0.168 4.638 4.470 -0.000 0.000 0.291 336 S C 0.392 175.077 174.600 0.141 0.000 1.146 336 S CA -0.699 57.585 58.200 0.139 0.000 1.043 336 S CB 1.534 64.815 63.200 0.135 0.000 1.037 336 S HN -0.020 nan 8.310 nan 0.000 0.520 337 D N 1.563 122.026 120.400 0.105 0.000 2.349 337 D HA 0.089 4.729 4.640 -0.000 0.000 0.224 337 D C 0.323 176.674 176.300 0.086 0.000 1.029 337 D CA 0.406 54.459 54.000 0.088 0.000 0.879 337 D CB 0.017 40.858 40.800 0.067 0.000 0.906 337 D HN 0.364 nan 8.370 nan 0.000 0.528 338 K N 1.039 121.501 120.400 0.104 0.000 2.307 338 K HA 0.255 4.575 4.320 -0.000 0.000 0.263 338 K C -0.544 176.146 176.600 0.149 0.000 0.973 338 K CA -0.784 55.565 56.287 0.102 0.000 0.846 338 K CB 1.078 33.630 32.500 0.086 0.000 1.100 338 K HN 0.038 nan 8.250 nan 0.000 0.438 339 L N 4.032 125.343 121.223 0.146 0.000 2.490 339 L HA 0.008 4.348 4.340 -0.000 0.000 0.274 339 L C 0.822 177.852 176.870 0.267 0.000 1.201 339 L CA 0.191 55.170 54.840 0.231 0.000 0.869 339 L CB 0.417 42.560 42.059 0.140 0.000 1.123 339 L HN 0.836 nan 8.230 nan 0.000 0.484 340 N N 3.103 122.038 118.700 0.392 0.000 2.407 340 N HA -0.120 4.620 4.740 -0.000 0.000 0.250 340 N C 1.058 176.631 175.510 0.105 0.000 1.236 340 N CA 0.145 53.318 53.050 0.204 0.000 0.879 340 N CB 0.779 39.314 38.487 0.081 0.000 1.088 340 N HN 0.673 nan 8.380 nan 0.000 0.450 341 I N 3.284 123.881 120.570 0.044 0.000 2.530 341 I HA -0.255 3.915 4.170 -0.000 0.000 0.257 341 I C 1.347 177.454 176.117 -0.017 0.000 1.179 341 I CA 1.075 62.396 61.300 0.036 0.000 1.440 341 I CB -0.044 37.978 38.000 0.038 0.000 1.087 341 I HN 0.540 nan 8.210 nan 0.000 0.440 342 N N 0.105 118.709 118.700 -0.159 0.000 2.467 342 N HA -0.012 4.728 4.740 -0.000 0.000 0.184 342 N C -0.160 175.130 175.510 -0.366 0.000 1.106 342 N CA 0.345 53.210 53.050 -0.308 0.000 0.892 342 N CB 0.153 38.337 38.487 -0.506 0.000 0.969 342 N HN 0.157 nan 8.380 nan 0.000 0.454 343 F N 1.679 121.533 119.950 -0.160 0.000 2.396 343 F HA 0.294 4.821 4.527 -0.000 0.000 0.343 343 F C 0.856 176.557 175.800 -0.164 0.000 1.104 343 F CA -0.295 57.595 58.000 -0.183 0.000 1.161 343 F CB 0.890 39.797 39.000 -0.155 0.000 1.146 343 F HN -0.249 nan 8.300 nan 0.000 0.522 344 Q N 0.968 120.827 119.800 0.097 0.000 2.416 344 Q HA 0.617 4.957 4.340 -0.000 0.000 0.279 344 Q C -0.770 175.293 176.000 0.104 0.000 1.101 344 Q CA -1.054 54.801 55.803 0.087 0.000 0.830 344 Q CB 2.570 31.401 28.738 0.155 0.000 1.402 344 Q HN 0.742 nan 8.270 nan 0.000 0.445 345 S N 0.041 115.815 115.700 0.123 0.000 2.739 345 S HA 0.624 5.094 4.470 -0.000 0.000 0.306 345 S C -0.427 174.132 174.600 -0.069 0.000 1.115 345 S CA -0.887 57.301 58.200 -0.019 0.000 0.985 345 S CB 0.705 63.875 63.200 -0.050 0.000 1.133 345 S HN 0.498 nan 8.310 nan 0.000 0.541 346 L N 2.010 123.031 121.223 -0.336 0.000 2.281 346 L HA 0.477 4.817 4.340 -0.000 0.000 0.285 346 L C 1.177 177.869 176.870 -0.298 0.000 1.074 346 L CA -0.345 54.176 54.840 -0.530 0.000 0.817 346 L CB 0.416 42.129 42.059 -0.577 0.000 1.168 346 L HN 0.931 nan 8.230 nan 0.000 0.434 347 R N 1.358 121.721 120.500 -0.229 0.000 2.991 347 R HA -0.257 4.083 4.340 -0.000 0.000 0.236 347 R C 0.098 176.246 176.300 -0.254 0.000 0.788 347 R CA 2.145 58.145 56.100 -0.168 0.000 1.764 347 R CB -1.271 28.895 30.300 -0.224 0.000 1.289 347 R HN 0.729 nan 8.270 nan 0.000 0.583 348 I N -1.832 118.492 120.570 -0.410 0.000 2.892 348 I HA 0.634 4.804 4.170 -0.000 0.000 0.306 348 I C -2.709 172.858 176.117 -0.918 0.000 1.078 348 I CA -3.009 57.872 61.300 -0.698 0.000 1.032 348 I CB 2.338 40.114 38.000 -0.373 0.000 1.229 348 I HN -0.282 nan 8.210 nan 0.000 0.435 349 P HA 0.235 nan 4.420 nan 0.000 0.268 349 P C -0.773 176.389 177.300 -0.230 0.000 1.204 349 P CA 0.036 62.821 63.100 -0.525 0.000 0.768 349 P CB 0.507 32.014 31.700 -0.322 0.000 0.842 350 L N 2.650 123.815 121.223 -0.097 0.000 2.380 350 L HA 0.317 4.657 4.340 -0.000 0.000 0.273 350 L C 1.335 178.177 176.870 -0.046 0.000 1.138 350 L CA 0.100 54.899 54.840 -0.068 0.000 0.832 350 L CB 0.236 42.267 42.059 -0.046 0.000 1.124 350 L HN 0.465 nan 8.230 nan 0.000 0.454 351 T N -2.214 112.314 114.554 -0.043 0.000 2.927 351 T HA 0.286 4.636 4.350 -0.000 0.000 0.286 351 T C 0.727 175.421 174.700 -0.010 0.000 1.040 351 T CA -0.880 61.202 62.100 -0.032 0.000 1.010 351 T CB 1.672 70.511 68.868 -0.049 0.000 1.177 351 T HN 0.438 nan 8.240 nan 0.000 0.546 352 E N 0.530 120.723 120.200 -0.012 0.000 2.338 352 E HA -0.070 4.280 4.350 -0.000 0.000 0.197 352 E C 1.339 177.919 176.600 -0.034 0.000 1.007 352 E CA 0.591 56.997 56.400 0.011 0.000 0.849 352 E CB -0.185 29.510 29.700 -0.007 0.000 0.774 352 E HN 0.478 nan 8.360 nan 0.000 0.506 353 N N 0.082 118.719 118.700 -0.105 0.000 2.467 353 N HA 0.026 4.766 4.740 -0.000 0.000 0.184 353 N C 1.634 177.100 175.510 -0.073 0.000 1.106 353 N CA 0.420 53.333 53.050 -0.228 0.000 0.892 353 N CB 0.378 38.760 38.487 -0.175 0.000 0.969 353 N HN 0.285 nan 8.380 nan 0.000 0.454 354 I N -0.648 119.965 120.570 0.070 0.000 3.194 354 I HA 0.212 4.382 4.170 -0.000 0.000 0.271 354 I C 0.524 176.764 176.117 0.205 0.000 1.150 354 I CA 0.085 61.466 61.300 0.134 0.000 1.440 354 I CB 0.285 38.298 38.000 0.022 0.000 1.276 354 I HN -0.109 nan 8.210 nan 0.000 0.457 355 A N 0.021 122.919 122.820 0.131 0.000 2.449 355 A HA 0.772 5.092 4.320 -0.000 0.000 0.302 355 A C -0.774 176.846 177.584 0.061 0.000 1.048 355 A CA -0.342 51.712 52.037 0.027 0.000 0.708 355 A CB 1.791 20.738 19.000 -0.088 0.000 1.274 355 A HN -0.003 nan 8.150 nan 0.000 0.410 356 S N 1.317 117.023 115.700 0.009 0.000 2.572 356 S HA 0.524 4.994 4.470 -0.000 0.000 0.274 356 S C -0.179 174.400 174.600 -0.034 0.000 1.150 356 S CA -0.525 57.699 58.200 0.041 0.000 0.944 356 S CB 0.872 64.174 63.200 0.170 0.000 1.071 356 S HN 0.652 nan 8.310 nan 0.000 0.479 357 L N 4.249 125.463 121.223 -0.014 0.000 2.607 357 L HA 0.340 4.680 4.340 -0.000 0.000 0.228 357 L C 1.715 178.611 176.870 0.043 0.000 1.123 357 L CA 0.288 55.129 54.840 0.002 0.000 0.890 357 L CB 0.034 42.112 42.059 0.032 0.000 1.103 357 L HN 0.594 nan 8.230 nan 0.000 0.468 358 K N -0.386 120.043 120.400 0.048 0.000 2.335 358 K HA 0.209 4.529 4.320 -0.000 0.000 0.195 358 K C 2.167 178.803 176.600 0.061 0.000 1.058 358 K CA 0.650 56.970 56.287 0.056 0.000 0.988 358 K CB 0.191 32.722 32.500 0.051 0.000 0.880 358 K HN 0.127 nan 8.250 nan 0.000 0.513 359 A N 2.097 124.960 122.820 0.071 0.000 1.948 359 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 359 A C 1.066 178.689 177.584 0.065 0.000 1.177 359 A CA 1.414 53.502 52.037 0.084 0.000 0.636 359 A CB -0.123 18.954 19.000 0.128 0.000 0.815 359 A HN 0.178 nan 8.150 nan 0.000 0.449 360 K N -0.543 119.891 120.400 0.057 0.000 2.652 360 K HA 0.332 4.652 4.320 -0.000 0.000 0.249 360 K C -1.064 175.583 176.600 0.079 0.000 0.986 360 K CA -0.678 55.648 56.287 0.065 0.000 0.867 360 K CB 0.985 33.523 32.500 0.064 0.000 1.201 360 K HN 0.041 nan 8.250 nan 0.000 0.450 361 K N 2.344 122.793 120.400 0.081 0.000 2.484 361 K HA 0.135 4.455 4.320 -0.000 0.000 0.280 361 K C 0.851 177.521 176.600 0.116 0.000 1.013 361 K CA 1.955 58.297 56.287 0.092 0.000 1.029 361 K CB 0.282 32.830 32.500 0.079 0.000 0.902 361 K HN 0.776 nan 8.250 nan 0.000 0.481 362 G N 2.702 111.590 108.800 0.147 0.000 2.162 362 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 362 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 362 G C -0.232 174.813 174.900 0.242 0.000 0.976 362 G CA 0.402 45.615 45.100 0.188 0.000 0.655 362 G HN 0.726 nan 8.290 nan 0.000 0.533 363 N N -0.878 117.945 118.700 0.205 0.000 2.265 363 N HA 0.612 5.352 4.740 -0.000 0.000 0.300 363 N C -1.191 174.335 175.510 0.027 0.000 1.148 363 N CA -0.897 52.271 53.050 0.197 0.000 0.772 363 N CB 1.983 40.567 38.487 0.161 0.000 1.434 363 N HN 0.134 nan 8.380 nan 0.000 0.481 364 L N 1.907 123.002 121.223 -0.214 0.000 2.264 364 L HA 0.382 4.722 4.340 -0.000 0.000 0.289 364 L C -0.145 176.614 176.870 -0.186 0.000 1.044 364 L CA -0.258 54.299 54.840 -0.472 0.000 0.807 364 L CB 0.531 41.856 42.059 -1.222 0.000 1.192 364 L HN 0.494 nan 8.230 nan 0.000 0.425 365 R N 5.660 126.041 120.500 -0.198 0.000 2.255 365 R HA 0.576 4.916 4.340 -0.000 0.000 0.326 365 R C -1.597 174.478 176.300 -0.374 0.000 0.986 365 R CA -0.501 55.437 56.100 -0.270 0.000 0.847 365 R CB 0.603 30.689 30.300 -0.356 0.000 1.111 365 R HN 0.763 nan 8.270 nan 0.000 0.452 366 L N 5.748 126.814 121.223 -0.262 0.000 2.287 366 L HA 0.383 4.723 4.340 -0.000 0.000 0.287 366 L C -0.954 175.773 176.870 -0.239 0.000 1.022 366 L CA -0.968 53.756 54.840 -0.193 0.000 0.814 366 L CB 1.206 43.244 42.059 -0.035 0.000 1.217 366 L HN 0.632 nan 8.230 nan 0.000 0.420 367 Y N 1.335 121.636 120.300 0.002 0.000 2.383 367 Y HA 0.316 4.866 4.550 -0.000 0.000 0.344 367 Y C 1.250 177.154 175.900 0.007 0.000 0.986 367 Y CA -0.474 57.633 58.100 0.012 0.000 1.175 367 Y CB 1.156 39.614 38.460 -0.004 0.000 1.152 367 Y HN 0.657 nan 8.280 nan 0.000 0.511 368 G N 4.596 113.485 108.800 0.148 0.000 2.178 368 G HA2 0.112 4.072 3.960 -0.000 0.000 0.244 368 G HA3 0.112 4.072 3.960 -0.000 0.000 0.244 368 G C 0.196 175.135 174.900 0.064 0.000 1.213 368 G CA -0.299 44.852 45.100 0.086 0.000 0.912 368 G HN 0.494 nan 8.290 nan 0.000 0.474 369 K N 1.765 122.182 120.400 0.028 0.000 1.908 369 K HA 0.302 4.622 4.320 -0.000 0.000 0.286 369 K C 0.528 177.129 176.600 0.001 0.000 0.951 369 K CA -0.620 55.676 56.287 0.015 0.000 0.966 369 K CB 0.193 32.701 32.500 0.013 0.000 3.230 369 K HN 0.631 nan 8.250 nan 0.000 1.118 370 E N 1.437 121.638 120.200 0.001 0.000 2.342 370 E HA 0.138 4.488 4.350 -0.000 0.000 0.257 370 E C 0.032 176.619 176.600 -0.022 0.000 1.150 370 E CA -0.337 56.066 56.400 0.004 0.000 0.926 370 E CB 0.720 30.441 29.700 0.033 0.000 1.074 370 E HN 0.486 nan 8.360 nan 0.000 0.449 371 S N 0.349 116.042 115.700 -0.011 0.000 2.606 371 S HA 0.029 4.499 4.470 -0.000 0.000 0.257 371 S C 1.082 175.628 174.600 -0.090 0.000 1.327 371 S CA -0.453 57.718 58.200 -0.048 0.000 0.984 371 S CB 0.313 63.514 63.200 0.003 0.000 0.941 371 S HN 0.529 nan 8.310 nan 0.000 0.576 372 L N 0.787 121.874 121.223 -0.227 0.000 2.450 372 L HA -0.041 4.299 4.340 -0.000 0.000 0.224 372 L C 2.507 179.381 176.870 0.007 0.000 1.149 372 L CA 1.345 55.966 54.840 -0.365 0.000 0.816 372 L CB -0.851 40.543 42.059 -1.107 0.000 0.932 372 L HN 1.029 nan 8.230 nan 0.000 0.449 373 T N -5.493 109.173 114.554 0.186 0.000 3.107 373 T HA 0.045 4.395 4.350 -0.000 0.000 0.249 373 T C 0.863 175.720 174.700 0.261 0.000 1.096 373 T CA -0.123 62.197 62.100 0.366 0.000 1.012 373 T CB 0.155 69.308 68.868 0.475 0.000 0.977 373 T HN 0.093 nan 8.240 nan 0.000 0.527 374 S N 2.146 117.952 115.700 0.177 0.000 2.537 374 S HA 0.355 4.825 4.470 -0.000 0.000 0.275 374 S C 1.212 175.894 174.600 0.136 0.000 1.272 374 S CA -0.280 58.029 58.200 0.182 0.000 1.050 374 S CB 0.865 64.159 63.200 0.157 0.000 0.961 374 S HN 0.533 nan 8.310 nan 0.000 0.496 375 T N 2.607 117.240 114.554 0.132 0.000 3.206 375 T HA 0.322 4.672 4.350 -0.000 0.000 0.253 375 T C 0.560 175.043 174.700 -0.362 0.000 1.042 375 T CA -0.091 61.947 62.100 -0.104 0.000 0.931 375 T CB -0.434 68.333 68.868 -0.167 0.000 1.029 375 T HN 0.511 nan 8.240 nan 0.000 0.564 376 F N 1.676 121.611 119.950 -0.025 0.000 2.376 376 F HA 0.386 4.913 4.527 -0.000 0.000 0.234 376 F C 0.915 176.675 175.800 -0.067 0.000 1.010 376 F CA -0.344 57.630 58.000 -0.044 0.000 1.100 376 F CB -0.057 38.925 39.000 -0.030 0.000 1.360 376 F HN -0.049 nan 8.300 nan 0.000 0.649 377 T N 2.298 116.945 114.554 0.154 0.000 2.977 377 T HA 0.352 4.702 4.350 -0.000 0.000 0.346 377 T C -0.754 173.956 174.700 0.017 0.000 1.140 377 T CA -0.531 61.594 62.100 0.041 0.000 1.040 377 T CB 0.658 69.549 68.868 0.037 0.000 1.046 377 T HN 0.068 nan 8.240 nan 0.000 0.494 378 Q N 1.722 121.515 119.800 -0.012 0.000 2.293 378 Q HA 0.613 4.953 4.340 -0.000 0.000 0.261 378 Q C -0.391 175.609 176.000 0.001 0.000 0.960 378 Q CA -0.852 54.946 55.803 -0.008 0.000 0.882 378 Q CB 2.155 30.896 28.738 0.005 0.000 1.275 378 Q HN 0.729 nan 8.270 nan 0.000 0.445 379 A N 3.757 126.577 122.820 -0.001 0.000 2.671 379 A HA 0.407 4.727 4.320 -0.000 0.000 0.306 379 A C -1.082 176.519 177.584 0.029 0.000 1.473 379 A CA 0.090 52.125 52.037 -0.003 0.000 1.155 379 A CB -0.470 18.530 19.000 0.001 0.000 1.123 379 A HN 0.511 nan 8.150 nan 0.000 0.545 380 F N 3.576 123.403 119.950 -0.204 0.000 2.651 380 F HA 0.547 5.074 4.527 -0.000 0.000 0.329 380 F C -1.175 174.497 175.800 -0.214 0.000 1.186 380 F CA -2.082 55.775 58.000 -0.239 0.000 1.046 380 F CB 1.211 40.049 39.000 -0.270 0.000 1.296 380 F HN 0.552 nan 8.300 nan 0.000 0.497 381 I N 3.038 123.454 120.570 -0.257 0.000 2.689 381 I HA 1.050 5.220 4.170 -0.000 0.000 0.299 381 I C -1.026 174.826 176.117 -0.441 0.000 1.059 381 I CA -0.818 60.214 61.300 -0.446 0.000 1.055 381 I CB 1.968 39.638 38.000 -0.550 0.000 1.243 381 I HN 0.789 nan 8.210 nan 0.000 0.425 382 A N 4.026 126.680 122.820 -0.278 0.000 2.609 382 A HA 0.944 5.264 4.320 -0.000 0.000 0.291 382 A C -1.179 176.467 177.584 0.103 0.000 1.096 382 A CA -0.968 51.024 52.037 -0.075 0.000 0.684 382 A CB 1.937 20.813 19.000 -0.207 0.000 1.282 382 A HN 0.959 nan 8.150 nan 0.000 0.412 383 R N 0.031 120.549 120.500 0.028 0.000 2.837 383 R HA 0.778 5.118 4.340 -0.000 0.000 0.271 383 R C -0.841 175.125 176.300 -0.557 0.000 0.993 383 R CA -0.825 55.090 56.100 -0.308 0.000 0.931 383 R CB 0.937 30.885 30.300 -0.586 0.000 1.206 383 R HN 0.615 nan 8.270 nan 0.000 0.474 384 R N 0.841 120.786 120.500 -0.925 0.000 2.643 384 R HA 0.093 4.433 4.340 -0.000 0.000 0.270 384 R C -0.590 175.394 176.300 -0.527 0.000 1.061 384 R CA -0.037 55.459 56.100 -1.007 0.000 1.107 384 R CB 0.367 30.193 30.300 -0.789 0.000 0.999 384 R HN 0.486 nan 8.270 nan 0.000 0.460 385 W N 2.480 123.470 121.300 -0.517 0.000 2.381 385 W HA 0.064 4.724 4.660 0.000 0.000 0.321 385 W C 0.621 176.978 176.519 -0.271 0.000 1.407 385 W CA 0.066 57.230 57.345 -0.302 0.000 1.274 385 W CB 0.259 29.767 29.460 0.080 0.000 1.310 385 W HN 0.564 nan 8.180 nan 0.000 0.551 386 Q N 1.781 121.548 119.800 -0.054 0.000 2.139 386 Q HA 0.173 4.513 4.340 -0.000 0.000 0.219 386 Q C 0.176 176.172 176.000 -0.007 0.000 0.805 386 Q CA -0.054 55.722 55.803 -0.045 0.000 1.024 386 Q CB 1.181 29.854 28.738 -0.107 0.000 1.163 386 Q HN 0.321 nan 8.270 nan 0.000 0.485 387 S N -1.251 114.488 115.700 0.065 0.000 2.570 387 S HA 0.404 4.874 4.470 -0.000 0.000 0.270 387 S C -0.626 174.073 174.600 0.164 0.000 1.149 387 S CA -0.563 57.657 58.200 0.032 0.000 0.837 387 S CB 0.604 63.864 63.200 0.101 0.000 1.124 387 S HN 0.126 nan 8.310 nan 0.000 0.465 388 F N 1.924 122.017 119.950 0.238 0.000 2.661 388 F HA 0.374 4.901 4.527 -0.000 0.000 0.298 388 F C 1.042 176.886 175.800 0.074 0.000 1.137 388 F CA 0.473 58.598 58.000 0.208 0.000 1.454 388 F CB 0.075 39.171 39.000 0.160 0.000 1.103 388 F HN 0.339 nan 8.300 nan 0.000 0.577 389 K N 0.778 121.308 120.400 0.218 0.000 2.545 389 K HA 0.505 4.825 4.320 -0.000 0.000 0.252 389 K C -1.115 175.500 176.600 0.024 0.000 0.948 389 K CA -0.491 55.811 56.287 0.025 0.000 0.827 389 K CB 2.017 34.539 32.500 0.036 0.000 1.128 389 K HN -0.004 nan 8.250 nan 0.000 0.429 390 F N -1.524 118.290 119.950 -0.226 0.000 2.773 390 F HA 0.526 5.053 4.527 -0.000 0.000 0.314 390 F C -1.698 173.915 175.800 -0.310 0.000 1.160 390 F CA -1.196 56.605 58.000 -0.332 0.000 0.920 390 F CB 1.264 39.953 39.000 -0.517 0.000 1.323 390 F HN 0.132 nan 8.300 nan 0.000 0.457 391 D N 1.142 121.496 120.400 -0.077 0.000 2.350 391 D HA 0.748 5.388 4.640 -0.000 0.000 0.245 391 D C -1.040 175.294 176.300 0.056 0.000 1.036 391 D CA -0.208 53.724 54.000 -0.115 0.000 0.848 391 D CB 2.043 42.745 40.800 -0.164 0.000 1.307 391 D HN 0.987 nan 8.370 nan 0.000 0.469 392 A N 0.879 123.739 122.820 0.066 0.000 2.475 392 A HA 0.823 5.143 4.320 -0.000 0.000 0.301 392 A C -0.781 176.789 177.584 -0.023 0.000 1.059 392 A CA -0.558 51.504 52.037 0.041 0.000 0.710 392 A CB 1.460 20.599 19.000 0.231 0.000 1.288 392 A HN 0.575 nan 8.150 nan 0.000 0.408 393 S N -0.161 115.466 115.700 -0.122 0.000 2.587 393 S HA 0.886 5.356 4.470 -0.000 0.000 0.269 393 S C -0.607 174.054 174.600 0.103 0.000 1.154 393 S CA -0.085 58.178 58.200 0.104 0.000 0.824 393 S CB 1.575 64.920 63.200 0.241 0.000 1.118 393 S HN 1.799 nan 8.310 nan 0.000 0.462 394 T N 0.114 114.777 114.554 0.180 0.000 2.762 394 T HA 0.808 5.158 4.350 -0.000 0.000 0.301 394 T C -1.591 172.928 174.700 -0.302 0.000 1.299 394 T CA 0.076 62.090 62.100 -0.144 0.000 1.005 394 T CB 1.422 70.458 68.868 0.280 0.000 1.377 394 T HN 1.776 nan 8.240 nan 0.000 0.504 395 S N 0.667 116.014 115.700 -0.588 0.000 2.548 395 S HA 0.835 5.305 4.470 -0.000 0.000 0.286 395 S C -1.369 173.204 174.600 -0.044 0.000 1.098 395 S CA -0.673 57.337 58.200 -0.317 0.000 0.930 395 S CB 1.657 64.451 63.200 -0.677 0.000 1.070 395 S HN 0.942 nan 8.310 nan 0.000 0.480 396 V N 1.678 121.564 119.914 -0.047 0.000 2.733 396 V HA 0.775 4.895 4.120 -0.000 0.000 0.306 396 V C -0.701 175.208 176.094 -0.308 0.000 1.084 396 V CA -0.274 61.835 62.300 -0.318 0.000 0.905 396 V CB 2.093 33.479 31.823 -0.728 0.000 1.010 396 V HN 1.156 nan 8.190 nan 0.000 0.424 397 S N 6.594 121.982 115.700 -0.520 0.000 2.433 397 S HA 0.828 5.298 4.470 -0.000 0.000 0.310 397 S C -1.314 173.154 174.600 -0.221 0.000 1.097 397 S CA -0.345 57.520 58.200 -0.558 0.000 1.103 397 S CB 0.696 63.298 63.200 -0.997 0.000 0.992 397 S HN 0.835 nan 8.310 nan 0.000 0.469 398 F N 3.093 122.855 119.950 -0.313 0.000 2.635 398 F HA 0.468 4.995 4.527 -0.000 0.000 0.314 398 F C -0.871 174.838 175.800 -0.152 0.000 1.119 398 F CA -0.615 57.251 58.000 -0.224 0.000 1.000 398 F CB 1.792 40.666 39.000 -0.211 0.000 1.278 398 F HN 0.425 nan 8.300 nan 0.000 0.446 399 S N 6.448 121.805 115.700 -0.571 0.000 2.150 399 S HA 0.347 4.817 4.470 -0.000 0.000 0.171 399 S C -2.816 171.386 174.600 -0.664 0.000 1.620 399 S CA -1.073 56.850 58.200 -0.462 0.000 1.190 399 S CB 0.393 63.419 63.200 -0.291 0.000 1.102 399 S HN 0.348 nan 8.310 nan 0.000 0.464 400 P HA 0.263 nan 4.420 nan 0.000 0.271 400 P C -0.465 176.570 177.300 -0.441 0.000 1.218 400 P CA -0.088 62.647 63.100 -0.608 0.000 0.780 400 P CB 0.806 32.346 31.700 -0.267 0.000 0.901 401 D N -0.580 119.430 120.400 -0.650 0.000 2.540 401 D HA 0.135 4.775 4.640 -0.000 0.000 0.229 401 D C -0.210 175.069 176.300 -1.702 0.000 1.250 401 D CA -0.251 53.060 54.000 -1.148 0.000 0.817 401 D CB 0.080 40.454 40.800 -0.711 0.000 1.060 401 D HN 0.330 nan 8.370 nan 0.000 0.508 402 T N -0.926 113.011 114.554 -1.028 0.000 2.889 402 T HA 0.354 4.704 4.350 -0.000 0.000 0.315 402 T C -0.096 174.494 174.700 -0.185 0.000 1.291 402 T CA -0.828 60.776 62.100 -0.826 0.000 1.028 402 T CB 0.360 68.746 68.868 -0.805 0.000 1.235 402 T HN -0.085 nan 8.240 nan 0.000 0.491 403 F N 1.438 121.577 119.950 0.314 0.000 2.494 403 F HA 0.173 4.700 4.527 -0.000 0.000 0.298 403 F C 2.009 177.887 175.800 0.128 0.000 1.106 403 F CA 0.370 58.519 58.000 0.248 0.000 1.452 403 F CB -0.757 38.375 39.000 0.220 0.000 1.085 403 F HN 0.542 nan 8.300 nan 0.000 0.569 404 Q N 0.514 120.237 119.800 -0.129 0.000 2.482 404 Q HA 0.040 4.380 4.340 -0.000 0.000 0.209 404 Q C -0.065 175.945 176.000 0.017 0.000 0.961 404 Q CA 0.517 56.305 55.803 -0.026 0.000 0.945 404 Q CB -0.045 28.601 28.738 -0.153 0.000 1.012 404 Q HN 0.609 nan 8.270 nan 0.000 0.515 405 Q N -0.399 119.431 119.800 0.050 0.000 2.340 405 Q HA 0.692 5.032 4.340 -0.000 0.000 0.268 405 Q C -1.364 174.837 176.000 0.334 0.000 1.031 405 Q CA -0.575 55.335 55.803 0.178 0.000 0.804 405 Q CB 2.432 31.218 28.738 0.079 0.000 1.286 405 Q HN 0.087 nan 8.270 nan 0.000 0.448 406 A N 1.263 124.281 122.820 0.331 0.000 2.566 406 A HA 0.876 5.196 4.320 -0.000 0.000 0.297 406 A C -1.772 175.703 177.584 -0.181 0.000 1.059 406 A CA -0.406 51.754 52.037 0.204 0.000 0.691 406 A CB 1.616 20.681 19.000 0.109 0.000 1.282 406 A HN 0.686 nan 8.150 nan 0.000 0.401 407 A N 0.655 123.249 122.820 -0.377 0.000 2.449 407 A HA 1.019 5.339 4.320 -0.000 0.000 0.302 407 A C 0.086 177.600 177.584 -0.116 0.000 1.048 407 A CA 0.060 51.824 52.037 -0.456 0.000 0.708 407 A CB 1.592 19.944 19.000 -1.080 0.000 1.274 407 A HN 2.634 nan 8.150 nan 0.000 0.410 408 G N -0.516 108.329 108.800 0.076 0.000 2.428 408 G HA2 0.563 4.523 3.960 -0.000 0.000 0.305 408 G HA3 0.563 4.523 3.960 -0.000 0.000 0.305 408 G C -2.119 172.916 174.900 0.224 0.000 1.260 408 G CA -0.318 44.874 45.100 0.154 0.000 0.853 408 G HN 1.427 nan 8.290 nan 0.000 0.480 409 L N 0.538 121.879 121.223 0.197 0.000 2.317 409 L HA 0.869 5.209 4.340 -0.000 0.000 0.281 409 L C -0.313 176.696 176.870 0.231 0.000 1.024 409 L CA -0.121 54.889 54.840 0.282 0.000 0.810 409 L CB 2.067 44.343 42.059 0.362 0.000 1.240 409 L HN 0.626 nan 8.230 nan 0.000 0.427 410 T N 3.228 117.992 114.554 0.350 0.000 2.916 410 T HA 0.411 4.761 4.350 -0.000 0.000 0.298 410 T C -1.145 173.903 174.700 0.581 0.000 1.031 410 T CA -0.366 61.952 62.100 0.363 0.000 0.993 410 T CB 1.035 69.956 68.868 0.088 0.000 1.045 410 T HN 0.606 nan 8.240 nan 0.000 0.454 411 C N 3.482 123.156 119.300 0.624 0.000 2.303 411 C HA 0.740 5.200 4.460 -0.000 0.000 0.326 411 C C -0.667 174.702 174.990 0.631 0.000 1.285 411 C CA -0.807 58.587 59.018 0.626 0.000 1.675 411 C CB -0.936 27.043 27.740 0.398 0.000 2.289 411 C HN 0.925 nan 8.230 nan 0.000 0.512 412 Y N 2.073 122.663 120.300 0.484 0.000 2.441 412 Y HA 0.466 5.016 4.550 -0.000 0.000 0.334 412 Y C -0.473 175.696 175.900 0.448 0.000 1.061 412 Y CA -0.601 57.815 58.100 0.527 0.000 1.032 412 Y CB 0.920 39.772 38.460 0.654 0.000 1.266 412 Y HN 0.717 nan 8.280 nan 0.000 0.441 413 Y N 4.023 124.286 120.300 -0.062 0.000 2.569 413 Y HA 0.308 4.858 4.550 -0.000 0.000 0.278 413 Y C -0.162 175.665 175.900 -0.120 0.000 1.130 413 Y CA 0.998 59.098 58.100 0.000 0.000 1.280 413 Y CB 0.504 38.942 38.460 -0.037 0.000 1.379 413 Y HN 0.741 nan 8.280 nan 0.000 0.508 414 N N -2.384 116.237 118.700 -0.133 0.000 3.243 414 N HA 0.098 4.838 4.740 -0.000 0.000 0.280 414 N C 0.295 175.738 175.510 -0.112 0.000 1.545 414 N CA 0.201 53.193 53.050 -0.096 0.000 0.854 414 N CB 0.355 38.943 38.487 0.169 0.000 1.612 414 N HN 0.003 nan 8.380 nan 0.000 0.577 415 T N -2.867 111.798 114.554 0.184 0.000 2.977 415 T HA -0.126 4.224 4.350 -0.000 0.000 0.271 415 T C 0.538 175.548 174.700 0.517 0.000 1.105 415 T CA 1.615 63.956 62.100 0.401 0.000 1.116 415 T CB -0.576 68.494 68.868 0.336 0.000 0.878 415 T HN 0.772 nan 8.240 nan 0.000 0.509 416 E N 0.359 120.714 120.200 0.258 0.000 2.693 416 E HA 0.248 4.597 4.350 -0.000 0.000 0.214 416 E C -0.444 176.059 176.600 -0.161 0.000 0.990 416 E CA -0.684 55.779 56.400 0.106 0.000 1.047 416 E CB 0.256 30.067 29.700 0.185 0.000 1.039 416 E HN 0.261 nan 8.360 nan 0.000 0.475 417 N N 2.052 120.667 118.700 -0.142 0.000 2.594 417 N HA 0.166 4.906 4.740 -0.000 0.000 0.280 417 N C -1.578 173.896 175.510 -0.060 0.000 1.156 417 N CA -0.389 52.558 53.050 -0.172 0.000 0.831 417 N CB 1.128 39.597 38.487 -0.030 0.000 1.379 417 N HN 0.303 nan 8.380 nan 0.000 0.536 418 W N 0.274 121.568 121.300 -0.011 0.000 2.986 418 W HA 0.496 5.156 4.660 -0.000 0.000 0.345 418 W C -1.331 175.242 176.519 0.091 0.000 1.191 418 W CA -0.929 56.453 57.345 0.061 0.000 1.170 418 W CB 0.407 29.924 29.460 0.095 0.000 1.438 418 W HN 0.284 nan 8.180 nan 0.000 0.567 419 S N 0.373 116.414 115.700 0.568 0.000 2.579 419 S HA 0.798 5.268 4.470 -0.000 0.000 0.272 419 S C -1.304 173.548 174.600 0.419 0.000 1.141 419 S CA -0.528 57.883 58.200 0.352 0.000 0.843 419 S CB 2.675 65.681 63.200 -0.324 0.000 1.122 419 S HN 0.829 nan 8.310 nan 0.000 0.468 420 T N 0.890 115.556 114.554 0.186 0.000 3.012 420 T HA 0.545 4.895 4.350 -0.000 0.000 0.330 420 T C -1.726 172.764 174.700 -0.350 0.000 1.321 420 T CA -0.649 61.403 62.100 -0.079 0.000 1.067 420 T CB 1.167 70.050 68.868 0.024 0.000 1.235 420 T HN 0.895 nan 8.240 nan 0.000 0.479 421 I N 3.466 123.680 120.570 -0.593 0.000 2.377 421 I HA 0.596 4.766 4.170 -0.000 0.000 0.293 421 I C -0.712 175.365 176.117 -0.067 0.000 0.987 421 I CA -0.411 60.714 61.300 -0.292 0.000 1.185 421 I CB 1.210 39.042 38.000 -0.280 0.000 1.341 421 I HN 0.683 nan 8.210 nan 0.000 0.455 422 Q N 5.519 125.326 119.800 0.012 0.000 2.359 422 Q HA 0.436 4.776 4.340 -0.000 0.000 0.274 422 Q C -1.383 174.668 176.000 0.085 0.000 1.074 422 Q CA -0.934 54.897 55.803 0.046 0.000 0.810 422 Q CB 3.090 31.861 28.738 0.055 0.000 1.342 422 Q HN 0.462 nan 8.270 nan 0.000 0.427 423 V N 1.989 121.967 119.914 0.106 0.000 2.455 423 V HA 0.370 4.490 4.120 -0.000 0.000 0.273 423 V C 0.271 176.518 176.094 0.256 0.000 1.045 423 V CA 0.365 62.767 62.300 0.170 0.000 0.976 423 V CB 0.944 32.886 31.823 0.198 0.000 0.993 423 V HN 0.877 nan 8.190 nan 0.000 0.475 424 T N 3.860 118.550 114.554 0.227 0.000 2.587 424 T HA 0.605 4.955 4.350 -0.000 0.000 0.282 424 T C -2.171 172.701 174.700 0.287 0.000 1.018 424 T CA -0.545 61.721 62.100 0.275 0.000 1.120 424 T CB 1.304 70.316 68.868 0.241 0.000 1.538 424 T HN 0.659 nan 8.240 nan 0.000 0.480 425 W N 1.492 122.841 121.300 0.082 0.000 3.107 425 W HA 0.712 5.372 4.660 -0.000 0.000 0.331 425 W C -1.561 175.029 176.519 0.118 0.000 1.204 425 W CA -0.541 56.835 57.345 0.052 0.000 1.184 425 W CB 1.376 30.827 29.460 -0.016 0.000 1.421 425 W HN 0.681 nan 8.180 nan 0.000 0.544 426 N N 2.807 121.115 118.700 -0.653 0.000 2.235 426 N HA 0.126 4.866 4.740 -0.000 0.000 0.293 426 N C 0.088 174.775 175.510 -1.371 0.000 1.083 426 N CA -0.258 52.416 53.050 -0.626 0.000 0.801 426 N CB 2.227 40.509 38.487 -0.342 0.000 1.559 426 N HN 0.645 nan 8.380 nan 0.000 0.472 427 E N 0.901 120.597 120.200 -0.839 0.000 2.118 427 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 427 E C 0.328 176.671 176.600 -0.427 0.000 0.992 427 E CA 1.729 57.756 56.400 -0.622 0.000 0.804 427 E CB 0.226 29.875 29.700 -0.084 0.000 0.741 427 E HN 0.551 nan 8.360 nan 0.000 0.458 428 D N -0.560 119.639 120.400 -0.334 0.000 2.277 428 D HA 0.036 4.676 4.640 -0.000 0.000 0.209 428 D C 1.146 177.319 176.300 -0.213 0.000 0.970 428 D CA 0.660 54.539 54.000 -0.203 0.000 0.874 428 D CB 0.192 40.914 40.800 -0.131 0.000 0.982 428 D HN 0.121 nan 8.370 nan 0.000 0.504 429 K N 0.227 120.455 120.400 -0.287 0.000 2.355 429 K HA 0.328 4.648 4.320 -0.000 0.000 0.198 429 K C 1.072 177.520 176.600 -0.252 0.000 1.039 429 K CA 0.278 56.436 56.287 -0.214 0.000 1.075 429 K CB 1.935 34.340 32.500 -0.157 0.000 0.870 429 K HN 0.075 nan 8.250 nan 0.000 0.540 430 G N 2.486 111.009 108.800 -0.463 0.000 2.512 430 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.254 430 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.254 430 G C -0.772 173.968 174.900 -0.268 0.000 1.199 430 G CA -0.555 44.310 45.100 -0.390 0.000 0.941 430 G HN 0.259 nan 8.290 nan 0.000 0.569 431 R N 0.329 120.832 120.500 0.006 0.000 2.502 431 R HA 0.368 4.708 4.340 -0.000 0.000 0.292 431 R C 0.579 176.877 176.300 -0.004 0.000 0.998 431 R CA 0.765 56.899 56.100 0.056 0.000 1.056 431 R CB 0.371 30.694 30.300 0.039 0.000 0.939 431 R HN 1.216 nan 8.270 nan 0.000 0.411 432 V N 0.759 120.691 119.914 0.029 0.000 3.130 432 V HA 0.593 4.713 4.120 -0.000 0.000 0.310 432 V C -0.075 176.045 176.094 0.044 0.000 1.158 432 V CA -1.200 61.108 62.300 0.012 0.000 1.029 432 V CB 2.155 33.967 31.823 -0.018 0.000 1.057 432 V HN 0.532 nan 8.190 nan 0.000 0.436 433 I N 2.059 122.633 120.570 0.006 0.000 2.353 433 I HA 0.633 4.803 4.170 -0.000 0.000 0.293 433 I C -0.580 175.546 176.117 0.015 0.000 0.992 433 I CA 0.272 61.570 61.300 -0.004 0.000 1.268 433 I CB 1.470 39.389 38.000 -0.135 0.000 1.387 433 I HN 0.795 nan 8.210 nan 0.000 0.478 434 D N 5.558 125.989 120.400 0.052 0.000 2.570 434 D HA 0.542 5.182 4.640 -0.000 0.000 0.244 434 D C -1.320 175.035 176.300 0.091 0.000 1.178 434 D CA -0.350 53.694 54.000 0.073 0.000 0.881 434 D CB 2.399 43.250 40.800 0.085 0.000 1.453 434 D HN 0.061 nan 8.370 nan 0.000 0.447 435 I N 1.631 122.277 120.570 0.126 0.000 2.509 435 I HA 0.465 4.635 4.170 -0.000 0.000 0.293 435 I C -0.490 175.754 176.117 0.212 0.000 1.020 435 I CA -0.763 60.642 61.300 0.175 0.000 1.088 435 I CB 1.460 39.618 38.000 0.265 0.000 1.267 435 I HN 0.183 nan 8.210 nan 0.000 0.430 436 V N 4.846 124.915 119.914 0.259 0.000 2.876 436 V HA 0.718 4.838 4.120 -0.000 0.000 0.312 436 V C -0.375 175.960 176.094 0.401 0.000 1.085 436 V CA -0.621 61.883 62.300 0.340 0.000 0.945 436 V CB 2.396 34.472 31.823 0.422 0.000 1.017 436 V HN 1.000 nan 8.190 nan 0.000 0.428 437 C N 1.152 120.565 119.300 0.188 0.000 3.239 437 C HA 0.891 5.351 4.460 -0.000 0.000 0.317 437 C C -0.695 173.919 174.990 -0.627 0.000 1.310 437 C CA -1.032 57.901 59.018 -0.141 0.000 1.371 437 C CB 0.732 28.566 27.740 0.156 0.000 1.714 437 C HN 1.180 nan 8.230 nan 0.000 0.473 438 C N 2.486 121.130 119.300 -1.094 0.000 2.535 438 C HA 0.800 5.260 4.460 -0.000 0.000 0.319 438 C C -1.381 173.218 174.990 -0.651 0.000 1.171 438 C CA 0.220 58.560 59.018 -1.130 0.000 1.394 438 C CB 0.853 27.578 27.740 -1.693 0.000 1.990 438 C HN 1.050 nan 8.230 nan 0.000 0.466 439 D N 4.625 124.785 120.400 -0.400 0.000 2.440 439 D HA 0.281 4.921 4.640 -0.000 0.000 0.252 439 D C 0.017 176.286 176.300 -0.052 0.000 1.180 439 D CA 0.100 54.040 54.000 -0.101 0.000 0.894 439 D CB 0.298 41.117 40.800 0.032 0.000 1.111 439 D HN 0.637 nan 8.370 nan 0.000 0.544 440 N N 3.714 122.394 118.700 -0.033 0.000 2.698 440 N HA -0.289 4.451 4.740 -0.000 0.000 0.258 440 N C 0.120 175.649 175.510 0.032 0.000 0.978 440 N CA 0.794 53.823 53.050 -0.035 0.000 0.777 440 N CB -1.050 37.382 38.487 -0.091 0.000 0.907 440 N HN 0.658 nan 8.380 nan 0.000 0.543 441 F N -2.077 117.676 119.950 -0.329 0.000 2.746 441 F HA -0.307 4.220 4.527 0.000 0.000 0.315 441 F C 0.284 175.808 175.800 -0.460 0.000 0.666 441 F CA 1.188 58.928 58.000 -0.433 0.000 1.381 441 F CB -1.538 37.380 39.000 -0.137 0.000 1.739 441 F HN 0.566 nan 8.300 nan 0.000 0.322 442 H N 1.150 119.915 119.070 -0.508 0.000 2.556 442 H HA 0.570 5.126 4.556 -0.000 0.000 0.310 442 H C -0.605 174.424 175.328 -0.498 0.000 1.057 442 H CA -0.517 55.303 56.048 -0.380 0.000 1.264 442 H CB 0.251 29.920 29.762 -0.155 0.000 1.404 442 H HN 0.023 nan 8.280 nan 0.000 0.462 443 F N 3.454 122.989 119.950 -0.692 0.000 2.397 443 F HA 0.345 4.872 4.527 -0.000 0.000 0.331 443 F C 0.436 175.903 175.800 -0.555 0.000 1.090 443 F CA -0.280 57.399 58.000 -0.534 0.000 1.065 443 F CB 1.378 40.170 39.000 -0.347 0.000 1.184 443 F HN 0.631 nan 8.300 nan 0.000 0.499 447 L N 0.480 121.741 121.223 0.064 0.000 2.240 447 L HA 0.030 4.370 4.340 -0.000 0.000 0.211 447 L C 1.283 178.173 176.870 0.034 0.000 1.106 447 L CA 1.136 56.008 54.840 0.052 0.000 0.793 447 L CB -0.494 41.604 42.059 0.065 0.000 0.927 447 L HN 0.093 nan 8.230 nan 0.000 0.446 448 K N -0.206 120.212 120.400 0.031 0.000 1.751 448 K HA -0.335 3.985 4.320 -0.000 0.000 0.134 448 K C 1.299 177.902 176.600 0.005 0.000 1.167 448 K CA 1.775 58.070 56.287 0.014 0.000 0.330 448 K CB -1.456 31.049 32.500 0.009 0.000 0.663 448 K HN 0.340 nan 8.250 nan 0.000 0.817 449 S N 1.145 116.844 115.700 -0.003 0.000 2.593 449 S HA 0.061 4.530 4.470 -0.000 0.000 0.217 449 S C 0.651 175.248 174.600 -0.005 0.000 0.966 449 S CA 0.296 58.488 58.200 -0.012 0.000 0.914 449 S CB -0.052 63.137 63.200 -0.019 0.000 0.776 449 S HN 0.356 nan 8.310 nan 0.000 0.523 450 N N 3.271 121.976 118.700 0.009 0.000 2.509 450 N HA 0.138 4.878 4.740 -0.000 0.000 0.239 450 N C 0.449 175.973 175.510 0.024 0.000 1.215 450 N CA 0.093 53.154 53.050 0.018 0.000 0.882 450 N CB 0.372 38.875 38.487 0.027 0.000 1.189 450 N HN 0.595 nan 8.380 nan 0.000 0.490 451 V N -1.398 118.523 119.914 0.011 0.000 3.237 451 V HA 0.215 4.335 4.120 -0.000 0.000 0.305 451 V C 0.659 176.752 176.094 -0.002 0.000 1.096 451 V CA -0.563 61.741 62.300 0.007 0.000 1.130 451 V CB 0.487 32.308 31.823 -0.004 0.000 1.048 451 V HN -0.024 nan 8.190 nan 0.000 0.484 452 I N 3.920 124.475 120.570 -0.025 0.000 2.312 452 I HA 0.453 4.623 4.170 -0.000 0.000 0.290 452 I C -2.312 173.799 176.117 -0.011 0.000 1.008 452 I CA -1.947 59.331 61.300 -0.037 0.000 1.226 452 I CB 1.361 39.247 38.000 -0.191 0.000 1.371 452 I HN 0.542 nan 8.210 nan 0.000 0.468 453 P HA 0.211 nan 4.420 nan 0.000 0.271 453 P C -0.634 176.676 177.300 0.015 0.000 1.216 453 P CA 0.017 63.115 63.100 -0.003 0.000 0.771 453 P CB 0.458 32.152 31.700 -0.009 0.000 0.864 454 I N 5.026 125.560 120.570 -0.061 0.000 2.336 454 I HA 0.300 4.470 4.170 -0.000 0.000 0.292 454 I C -2.006 173.945 176.117 -0.277 0.000 0.991 454 I CA -2.663 58.490 61.300 -0.245 0.000 1.227 454 I CB 1.231 39.136 38.000 -0.157 0.000 1.366 454 I HN 0.156 nan 8.210 nan 0.000 0.466 455 P HA 0.089 nan 4.420 nan 0.000 0.266 455 P C 0.213 177.394 177.300 -0.199 0.000 1.195 455 P CA -0.233 62.716 63.100 -0.252 0.000 0.768 455 P CB 0.691 32.228 31.700 -0.271 0.000 0.838 456 K N 1.509 121.838 120.400 -0.119 0.000 2.209 456 K HA -0.158 4.162 4.320 -0.000 0.000 0.204 456 K C 1.109 177.657 176.600 -0.087 0.000 1.048 456 K CA 1.591 57.826 56.287 -0.088 0.000 0.940 456 K CB -0.157 32.310 32.500 -0.056 0.000 0.729 456 K HN 0.617 nan 8.250 nan 0.000 0.451 457 D N -0.226 120.122 120.400 -0.088 0.000 2.340 457 D HA -0.045 4.595 4.640 -0.000 0.000 0.220 457 D C -0.002 176.260 176.300 -0.062 0.000 1.039 457 D CA 0.044 54.007 54.000 -0.062 0.000 0.866 457 D CB -0.014 40.762 40.800 -0.039 0.000 0.913 457 D HN -0.209 nan 8.370 nan 0.000 0.523 458 V N 1.403 121.250 119.914 -0.112 0.000 2.455 458 V HA 0.064 4.184 4.120 -0.000 0.000 0.273 458 V C 1.483 177.544 176.094 -0.056 0.000 1.045 458 V CA -0.249 62.003 62.300 -0.079 0.000 0.976 458 V CB 1.196 32.904 31.823 -0.191 0.000 0.993 458 V HN 0.142 nan 8.190 nan 0.000 0.475 459 E N 3.821 124.020 120.200 -0.002 0.000 2.030 459 E HA -0.008 4.341 4.350 -0.000 0.000 0.189 459 E C -0.379 176.094 176.600 -0.212 0.000 0.974 459 E CA 0.580 56.928 56.400 -0.086 0.000 0.807 459 E CB 0.229 29.932 29.700 0.005 0.000 0.771 459 E HN 0.676 nan 8.360 nan 0.000 0.451 460 Y N 0.222 120.533 120.300 0.018 0.000 2.331 460 Y HA 0.337 4.887 4.550 -0.000 0.000 0.338 460 Y C -0.566 175.345 175.900 0.019 0.000 0.976 460 Y CA -0.799 57.278 58.100 -0.037 0.000 1.137 460 Y CB 1.181 39.582 38.460 -0.097 0.000 1.172 460 Y HN 0.007 nan 8.280 nan 0.000 0.478 461 I N 4.203 124.857 120.570 0.140 0.000 2.315 461 I HA 0.172 4.342 4.170 -0.000 0.000 0.291 461 I C 0.013 176.230 176.117 0.165 0.000 1.006 461 I CA -0.380 61.081 61.300 0.269 0.000 1.265 461 I CB 0.314 38.476 38.000 0.271 0.000 1.387 461 I HN 0.509 nan 8.210 nan 0.000 0.475 462 H N 7.005 126.201 119.070 0.209 0.000 2.548 462 H HA 0.539 5.095 4.556 -0.000 0.000 0.331 462 H C -0.611 174.937 175.328 0.368 0.000 1.093 462 H CA -0.379 55.808 56.048 0.232 0.000 1.367 462 H CB 1.310 31.099 29.762 0.045 0.000 1.455 462 H HN 0.360 nan 8.280 nan 0.000 0.519 463 L N 2.805 124.379 121.223 0.586 0.000 2.408 463 L HA 0.437 4.777 4.340 -0.000 0.000 0.268 463 L C -0.235 176.973 176.870 0.564 0.000 0.986 463 L CA -0.571 54.611 54.840 0.570 0.000 0.820 463 L CB 2.385 44.677 42.059 0.388 0.000 1.303 463 L HN 0.434 nan 8.230 nan 0.000 0.411 464 K N 1.854 122.549 120.400 0.492 0.000 2.469 464 K HA 0.750 5.070 4.320 -0.000 0.000 0.254 464 K C -1.974 174.772 176.600 0.243 0.000 0.939 464 K CA -0.608 55.794 56.287 0.190 0.000 0.812 464 K CB 3.103 35.393 32.500 -0.350 0.000 1.301 464 K HN 0.320 nan 8.250 nan 0.000 0.433 465 V N 2.973 122.960 119.914 0.121 0.000 2.588 465 V HA 0.418 4.538 4.120 -0.000 0.000 0.304 465 V C -1.507 174.482 176.094 -0.175 0.000 1.042 465 V CA -0.433 61.860 62.300 -0.011 0.000 0.877 465 V CB 1.828 33.616 31.823 -0.057 0.000 0.996 465 V HN 0.871 nan 8.190 nan 0.000 0.425 466 E N 5.064 125.142 120.200 -0.204 0.000 2.073 466 E HA 0.429 4.779 4.350 -0.000 0.000 0.269 466 E C -1.081 175.327 176.600 -0.320 0.000 0.917 466 E CA -0.468 55.771 56.400 -0.268 0.000 0.757 466 E CB 2.033 31.618 29.700 -0.191 0.000 1.111 466 E HN 0.536 nan 8.360 nan 0.000 0.410 467 V N 4.576 124.118 119.914 -0.622 0.000 2.406 467 V HA 0.255 4.375 4.120 -0.000 0.000 0.272 467 V C 0.327 176.184 176.094 -0.395 0.000 1.043 467 V CA -0.478 61.416 62.300 -0.677 0.000 0.915 467 V CB 0.742 31.592 31.823 -1.622 0.000 0.988 467 V HN 0.570 nan 8.190 nan 0.000 0.466 468 R N 4.175 124.579 120.500 -0.159 0.000 2.681 468 R HA 0.507 4.847 4.340 -0.000 0.000 0.277 468 R C 0.216 176.512 176.300 -0.007 0.000 1.563 468 R CA -0.293 55.759 56.100 -0.080 0.000 1.673 468 R CB 0.736 30.994 30.300 -0.070 0.000 1.258 468 R HN 0.616 nan 8.270 nan 0.000 0.650 469 V N 0.640 120.580 119.914 0.043 0.000 0.682 469 V HA -0.464 3.656 4.120 -0.000 0.000 0.092 469 V C 2.062 178.200 176.094 0.074 0.000 0.919 469 V CA 2.300 64.637 62.300 0.061 0.000 3.126 469 V CB -0.756 31.060 31.823 -0.012 0.000 0.271 469 V HN 0.619 nan 8.190 nan 0.000 0.224 470 E N 2.263 122.475 120.200 0.020 0.000 2.285 470 E HA 0.027 4.377 4.350 -0.000 0.000 0.194 470 E C 0.804 177.438 176.600 0.057 0.000 0.997 470 E CA 1.481 57.897 56.400 0.026 0.000 0.845 470 E CB -0.250 29.435 29.700 -0.025 0.000 0.782 470 E HN 1.063 nan 8.360 nan 0.000 0.491 471 T N -1.136 113.450 114.554 0.053 0.000 2.916 471 T HA 0.600 4.950 4.350 -0.000 0.000 0.292 471 T C -0.607 174.164 174.700 0.118 0.000 1.064 471 T CA -0.971 61.150 62.100 0.034 0.000 1.011 471 T CB 1.579 70.411 68.868 -0.059 0.000 1.152 471 T HN 0.244 nan 8.240 nan 0.000 0.510 472 Y N -1.184 119.128 120.300 0.021 0.000 2.588 472 Y HA 0.811 5.361 4.550 -0.000 0.000 0.343 472 Y C -0.969 174.919 175.900 -0.020 0.000 1.065 472 Y CA -1.227 56.834 58.100 -0.065 0.000 1.038 472 Y CB 1.809 40.196 38.460 -0.123 0.000 1.297 472 Y HN 0.974 nan 8.280 nan 0.000 0.467 473 Q N 1.475 121.294 119.800 0.032 0.000 2.340 473 Q HA 0.455 4.795 4.340 -0.000 0.000 0.276 473 Q C -2.211 173.793 176.000 0.006 0.000 1.048 473 Q CA -0.815 55.004 55.803 0.026 0.000 0.832 473 Q CB 2.245 30.994 28.738 0.018 0.000 1.373 473 Q HN 0.796 nan 8.270 nan 0.000 0.409 474 Y N 0.422 120.903 120.300 0.302 0.000 2.320 474 Y HA 0.551 5.101 4.550 -0.000 0.000 0.324 474 Y C 0.209 176.251 175.900 0.237 0.000 1.190 474 Y CA -0.070 58.195 58.100 0.275 0.000 1.215 474 Y CB 2.064 40.723 38.460 0.331 0.000 1.221 474 Y HN 0.492 nan 8.280 nan 0.000 0.486 475 S N 0.939 116.885 115.700 0.410 0.000 2.667 475 S HA 0.665 5.135 4.470 -0.000 0.000 0.292 475 S C -1.655 173.294 174.600 0.582 0.000 1.126 475 S CA -0.866 57.567 58.200 0.390 0.000 0.881 475 S CB 1.583 64.935 63.200 0.254 0.000 1.132 475 S HN 0.541 nan 8.310 nan 0.000 0.492 476 Y N -1.076 119.467 120.300 0.405 0.000 2.605 476 Y HA 0.881 5.431 4.550 -0.000 0.000 0.343 476 Y C -0.535 175.316 175.900 -0.082 0.000 1.036 476 Y CA -1.077 57.177 58.100 0.256 0.000 1.065 476 Y CB 1.302 39.784 38.460 0.037 0.000 1.288 476 Y HN 0.567 nan 8.280 nan 0.000 0.481 477 S N 0.962 116.443 115.700 -0.364 0.000 2.546 477 S HA 0.525 4.995 4.470 -0.000 0.000 0.272 477 S C -1.100 173.356 174.600 -0.240 0.000 1.140 477 S CA -0.626 57.127 58.200 -0.745 0.000 0.920 477 S CB 0.481 62.703 63.200 -1.630 0.000 1.083 477 S HN 0.584 nan 8.310 nan 0.000 0.476 478 F N 2.266 122.209 119.950 -0.012 0.000 2.776 478 F HA 0.229 4.756 4.527 -0.000 0.000 0.300 478 F C 1.632 177.467 175.800 0.057 0.000 1.116 478 F CA 0.041 58.097 58.000 0.094 0.000 1.375 478 F CB 0.092 39.153 39.000 0.102 0.000 1.109 478 F HN 0.707 nan 8.300 nan 0.000 0.585 479 D N -2.777 117.642 120.400 0.032 0.000 2.500 479 D HA 0.243 4.883 4.640 -0.000 0.000 0.218 479 D C 1.817 177.947 176.300 -0.283 0.000 1.140 479 D CA 0.777 54.757 54.000 -0.035 0.000 0.830 479 D CB 0.027 40.809 40.800 -0.030 0.000 1.055 479 D HN 0.170 nan 8.370 nan 0.000 0.512 480 G N 0.670 109.010 108.800 -0.766 0.000 2.199 480 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 480 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 480 G C 0.864 175.463 174.900 -0.501 0.000 0.982 480 G CA 0.554 45.006 45.100 -1.081 0.000 0.632 480 G HN 0.428 nan 8.290 nan 0.000 0.529 481 I N -0.281 120.041 120.570 -0.413 0.000 3.812 481 I HA 0.220 4.390 4.170 -0.000 0.000 0.292 481 I C 0.444 176.463 176.117 -0.163 0.000 1.206 481 I CA -0.029 61.172 61.300 -0.166 0.000 1.370 481 I CB 0.164 38.108 38.000 -0.094 0.000 1.328 481 I HN -0.003 nan 8.210 nan 0.000 0.453 482 N N 0.927 119.439 118.700 -0.314 0.000 2.424 482 N HA 0.222 4.962 4.740 -0.000 0.000 0.271 482 N C -1.664 173.597 175.510 -0.415 0.000 0.985 482 N CA -0.189 52.732 53.050 -0.215 0.000 0.921 482 N CB 1.283 39.686 38.487 -0.141 0.000 1.149 482 N HN 0.026 nan 8.380 nan 0.000 0.492 483 W N 0.644 121.843 121.300 -0.167 0.000 2.627 483 W HA 0.423 5.083 4.660 -0.000 0.000 0.339 483 W C 0.021 176.352 176.519 -0.313 0.000 1.058 483 W CA -0.463 56.739 57.345 -0.239 0.000 1.223 483 W CB 1.359 30.737 29.460 -0.138 0.000 1.389 483 W HN 0.214 nan 8.180 nan 0.000 0.541 484 S N 1.830 117.344 115.700 -0.309 0.000 2.532 484 S HA 0.409 4.879 4.470 -0.000 0.000 0.299 484 S C -0.597 173.925 174.600 -0.129 0.000 1.105 484 S CA -1.146 56.866 58.200 -0.314 0.000 1.018 484 S CB 1.298 64.165 63.200 -0.555 0.000 1.021 484 S HN 0.283 nan 8.310 nan 0.000 0.483 485 K N 1.607 122.019 120.400 0.020 0.000 2.326 485 K HA 0.338 4.658 4.320 -0.000 0.000 0.275 485 K C -0.648 176.059 176.600 0.178 0.000 1.018 485 K CA -0.264 56.085 56.287 0.104 0.000 0.962 485 K CB 0.538 33.079 32.500 0.067 0.000 0.953 485 K HN 0.331 nan 8.250 nan 0.000 0.475 486 V N 5.510 125.576 119.914 0.253 0.000 2.407 486 V HA 0.157 4.277 4.120 -0.000 0.000 0.278 486 V C -1.865 174.336 176.094 0.179 0.000 1.037 486 V CA -1.693 60.764 62.300 0.262 0.000 0.900 486 V CB 1.262 33.286 31.823 0.335 0.000 0.983 486 V HN 0.736 nan 8.190 nan 0.000 0.459 487 P HA 0.308 nan 4.420 nan 0.000 0.230 487 P C -0.557 176.750 177.300 0.013 0.000 1.791 487 P CA 0.185 63.318 63.100 0.054 0.000 1.020 487 P CB 0.263 31.989 31.700 0.043 0.000 1.977 488 A N 3.658 126.480 122.820 0.002 0.000 2.442 488 A HA 0.586 4.906 4.320 -0.000 0.000 0.284 488 A C -0.737 176.653 177.584 -0.322 0.000 1.058 488 A CA -0.529 51.403 52.037 -0.175 0.000 0.738 488 A CB 1.097 20.069 19.000 -0.046 0.000 1.242 488 A HN 0.102 nan 8.150 nan 0.000 0.421 489 I N 2.239 122.523 120.570 -0.477 0.000 2.412 489 I HA 0.552 4.722 4.170 -0.000 0.000 0.296 489 I C -0.812 174.878 176.117 -0.711 0.000 0.987 489 I CA -0.692 60.356 61.300 -0.420 0.000 1.180 489 I CB 1.003 38.854 38.000 -0.248 0.000 1.340 489 I HN 0.525 nan 8.210 nan 0.000 0.455 490 F N 3.015 122.677 119.950 -0.480 0.000 2.522 490 F HA 0.402 4.929 4.527 -0.000 0.000 0.324 490 F C 0.657 176.131 175.800 -0.543 0.000 1.077 490 F CA -0.799 56.828 58.000 -0.622 0.000 0.944 490 F CB 1.375 39.688 39.000 -1.146 0.000 1.175 490 F HN 0.359 nan 8.300 nan 0.000 0.468 491 E N 0.807 120.931 120.200 -0.127 0.000 2.167 491 E HA 0.195 4.545 4.350 -0.000 0.000 0.284 491 E C 0.233 176.896 176.600 0.105 0.000 1.016 491 E CA -0.196 56.161 56.400 -0.073 0.000 0.817 491 E CB 1.236 30.831 29.700 -0.174 0.000 1.080 491 E HN 0.582 nan 8.360 nan 0.000 0.397 492 S N 3.183 119.040 115.700 0.260 0.000 2.399 492 S HA -0.203 4.267 4.470 -0.000 0.000 0.231 492 S C 1.845 176.520 174.600 0.125 0.000 1.022 492 S CA 1.197 59.650 58.200 0.422 0.000 0.983 492 S CB -0.163 63.350 63.200 0.521 0.000 0.803 492 S HN 0.565 nan 8.310 nan 0.000 0.480 493 R N 1.797 122.264 120.500 -0.054 0.000 2.193 493 R HA 0.011 4.351 4.340 -0.000 0.000 0.229 493 R C 1.432 177.506 176.300 -0.376 0.000 1.110 493 R CA 1.221 57.186 56.100 -0.224 0.000 0.988 493 R CB -0.377 29.567 30.300 -0.594 0.000 0.871 493 R HN 0.262 nan 8.270 nan 0.000 0.458 494 K N 0.894 121.008 120.400 -0.477 0.000 2.486 494 K HA 0.083 4.403 4.320 -0.000 0.000 0.194 494 K C 0.567 177.036 176.600 -0.217 0.000 1.033 494 K CA 0.472 56.329 56.287 -0.716 0.000 1.004 494 K CB 0.184 32.210 32.500 -0.790 0.000 0.798 494 K HN 0.270 nan 8.250 nan 0.000 0.495 495 L N 1.798 122.957 121.223 -0.108 0.000 3.048 495 L HA 0.135 4.475 4.340 -0.000 0.000 0.234 495 L C -0.078 176.768 176.870 -0.041 0.000 1.318 495 L CA -0.540 54.258 54.840 -0.069 0.000 1.109 495 L CB 0.176 42.152 42.059 -0.138 0.000 1.480 495 L HN 0.004 nan 8.230 nan 0.000 0.495 496 S N -3.907 111.722 115.700 -0.119 0.000 2.599 496 S HA 0.378 4.848 4.470 -0.000 0.000 0.287 496 S C 0.316 174.838 174.600 -0.130 0.000 1.105 496 S CA -0.820 57.396 58.200 0.027 0.000 0.899 496 S CB 2.222 65.548 63.200 0.209 0.000 1.100 496 S HN 0.117 nan 8.310 nan 0.000 0.482 497 D N 1.519 121.985 120.400 0.110 0.000 2.158 497 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 497 D C 0.883 177.226 176.300 0.071 0.000 0.995 497 D CA 1.953 56.049 54.000 0.160 0.000 0.846 497 D CB -0.428 40.543 40.800 0.286 0.000 0.941 497 D HN 0.784 nan 8.370 nan 0.000 0.456 498 D N -1.509 118.958 120.400 0.111 0.000 2.317 498 D HA -0.086 4.554 4.640 -0.000 0.000 0.211 498 D C 1.491 177.856 176.300 0.109 0.000 0.966 498 D CA 0.367 54.393 54.000 0.045 0.000 0.876 498 D CB -0.042 40.765 40.800 0.013 0.000 0.927 498 D HN 0.274 nan 8.370 nan 0.000 0.519 499 Y N 1.267 121.621 120.300 0.090 0.000 2.436 499 Y HA 0.104 4.654 4.550 0.000 0.000 0.288 499 Y C 0.729 176.559 175.900 -0.118 0.000 1.112 499 Y CA -0.087 58.056 58.100 0.071 0.000 1.220 499 Y CB 0.229 38.693 38.460 0.007 0.000 1.073 499 Y HN -0.149 nan 8.280 nan 0.000 0.552 500 V N 2.362 122.144 119.914 -0.220 0.000 2.715 500 V HA 0.152 4.272 4.120 -0.000 0.000 0.299 500 V C -0.049 175.872 176.094 -0.289 0.000 1.054 500 V CA -0.826 61.296 62.300 -0.297 0.000 1.077 500 V CB 0.507 32.103 31.823 -0.379 0.000 0.972 500 V HN 0.449 nan 8.190 nan 0.000 0.484 501 Q N 3.685 123.334 119.800 -0.252 0.000 2.317 501 Q HA 0.687 5.027 4.340 -0.000 0.000 0.229 501 Q C 0.277 176.206 176.000 -0.119 0.000 0.984 501 Q CA -0.048 55.635 55.803 -0.199 0.000 0.911 501 Q CB 1.164 29.798 28.738 -0.173 0.000 1.217 501 Q HN 2.111 nan 8.270 nan 0.000 0.501 502 G N -0.607 108.141 108.800 -0.086 0.000 2.612 502 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.686 502 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.686 502 G C 0.304 175.231 174.900 0.045 0.000 1.274 502 G CA -0.347 44.740 45.100 -0.021 0.000 0.849 502 G HN 0.940 nan 8.290 nan 0.000 0.595 503 G N -0.403 108.451 108.800 0.091 0.000 2.484 503 G HA2 0.479 4.439 3.960 -0.000 0.000 0.218 503 G HA3 0.479 4.439 3.960 -0.000 0.000 0.218 503 G C 1.004 175.938 174.900 0.057 0.000 1.130 503 G CA 1.326 46.536 45.100 0.183 0.000 0.784 503 G HN 1.757 nan 8.290 nan 0.000 0.543 504 G N 0.070 108.793 108.800 -0.129 0.000 2.384 504 G HA2 0.495 4.455 3.960 -0.000 0.000 0.316 504 G HA3 0.495 4.455 3.960 -0.000 0.000 0.316 504 G C -0.570 173.938 174.900 -0.653 0.000 1.160 504 G CA -0.811 43.886 45.100 -0.673 0.000 0.936 504 G HN 0.371 nan 8.290 nan 0.000 0.455 505 F N 0.687 119.807 119.950 -1.385 0.000 2.576 505 F HA 0.491 5.018 4.527 -0.000 0.000 0.365 505 F C -0.789 174.769 175.800 -0.403 0.000 1.506 505 F CA -1.962 55.679 58.000 -0.597 0.000 1.113 505 F CB 0.203 38.965 39.000 -0.397 0.000 1.293 505 F HN 0.206 nan 8.300 nan 0.000 0.540 506 F N 0.365 120.039 119.950 -0.460 0.000 2.688 506 F HA 0.254 4.781 4.527 -0.000 0.000 0.310 506 F C 1.580 176.843 175.800 -0.894 0.000 1.098 506 F CA -0.276 57.185 58.000 -0.898 0.000 1.228 506 F CB -0.187 37.823 39.000 -1.650 0.000 1.042 506 F HN 0.286 nan 8.300 nan 0.000 0.557 507 T N -2.430 111.801 114.554 -0.539 0.000 3.166 507 T HA 0.763 5.113 4.350 -0.000 0.000 0.182 507 T C 0.884 175.192 174.700 -0.654 0.000 0.810 507 T CA 0.230 61.692 62.100 -1.063 0.000 1.441 507 T CB 0.309 68.499 68.868 -1.131 0.000 2.201 507 T HN 0.216 nan 8.240 nan 0.000 0.414 508 G N 0.158 108.550 108.800 -0.680 0.000 2.350 508 G HA2 0.527 4.487 3.960 -0.000 0.000 0.305 508 G HA3 0.527 4.487 3.960 -0.000 0.000 0.305 508 G C -1.013 173.761 174.900 -0.211 0.000 1.479 508 G CA -0.525 44.463 45.100 -0.187 0.000 0.949 508 G HN 0.896 nan 8.290 nan 0.000 0.651 509 A N -0.220 122.503 122.820 -0.162 0.000 2.425 509 A HA 0.770 5.090 4.320 -0.000 0.000 0.249 509 A C -0.677 176.719 177.584 -0.314 0.000 1.084 509 A CA 0.327 52.100 52.037 -0.441 0.000 0.781 509 A CB 0.084 18.202 19.000 -1.470 0.000 1.019 509 A HN 1.010 nan 8.150 nan 0.000 0.490 510 F N 0.354 120.214 119.950 -0.150 0.000 2.618 510 F HA 0.654 5.181 4.527 -0.000 0.000 0.332 510 F C 0.113 176.223 175.800 0.517 0.000 1.061 510 F CA -0.642 57.425 58.000 0.111 0.000 0.974 510 F CB 2.317 41.259 39.000 -0.097 0.000 1.310 510 F HN 0.441 nan 8.300 nan 0.000 0.491 511 V N 1.067 121.383 119.914 0.669 0.000 2.760 511 V HA 0.961 5.081 4.120 -0.000 0.000 0.309 511 V C -0.733 175.727 176.094 0.609 0.000 1.077 511 V CA 0.166 62.894 62.300 0.714 0.000 0.910 511 V CB 1.320 33.564 31.823 0.701 0.000 1.008 511 V HN 0.982 nan 8.190 nan 0.000 0.424 512 G N 5.264 114.460 108.800 0.661 0.000 2.561 512 G HA2 0.634 4.594 3.960 -0.000 0.000 0.310 512 G HA3 0.634 4.594 3.960 -0.000 0.000 0.310 512 G C -1.463 173.731 174.900 0.489 0.000 1.292 512 G CA -0.153 45.242 45.100 0.491 0.000 0.811 512 G HN 1.445 nan 8.290 nan 0.000 0.482 513 I N -1.003 119.695 120.570 0.213 0.000 2.647 513 I HA 0.753 4.923 4.170 -0.000 0.000 0.295 513 I C -1.228 174.816 176.117 -0.122 0.000 1.078 513 I CA -1.128 60.133 61.300 -0.065 0.000 1.048 513 I CB 2.507 40.161 38.000 -0.577 0.000 1.239 513 I HN 0.656 nan 8.210 nan 0.000 0.421 514 N N 4.495 123.106 118.700 -0.149 0.000 2.525 514 N HA 0.505 5.245 4.740 -0.000 0.000 0.270 514 N C -1.882 173.587 175.510 -0.067 0.000 1.321 514 N CA -0.582 52.382 53.050 -0.144 0.000 0.797 514 N CB 2.238 40.486 38.487 -0.399 0.000 1.529 514 N HN 0.854 nan 8.380 nan 0.000 0.491 515 C N 1.434 120.676 119.300 -0.097 0.000 2.446 515 C HA 0.674 5.134 4.460 -0.000 0.000 0.329 515 C C -0.823 174.100 174.990 -0.112 0.000 1.166 515 C CA -0.603 58.322 59.018 -0.154 0.000 1.341 515 C CB -0.875 26.788 27.740 -0.129 0.000 1.970 515 C HN 0.666 nan 8.230 nan 0.000 0.452 516 I N 5.015 125.522 120.570 -0.106 0.000 2.377 516 I HA 0.428 4.598 4.170 -0.000 0.000 0.293 516 I C -0.761 175.385 176.117 0.048 0.000 0.987 516 I CA 0.213 61.491 61.300 -0.036 0.000 1.185 516 I CB 1.609 39.578 38.000 -0.052 0.000 1.341 516 I HN 0.585 nan 8.210 nan 0.000 0.455 517 D N 6.710 127.137 120.400 0.046 0.000 2.336 517 D HA 0.259 4.899 4.640 -0.000 0.000 0.248 517 D C 0.565 176.875 176.300 0.016 0.000 1.326 517 D CA -0.382 53.651 54.000 0.056 0.000 0.973 517 D CB 1.117 41.964 40.800 0.078 0.000 1.255 517 D HN 0.224 nan 8.370 nan 0.000 0.558 518 I N 2.157 122.731 120.570 0.007 0.000 2.614 518 I HA -0.152 4.018 4.170 -0.000 0.000 0.258 518 I C 2.394 178.497 176.117 -0.024 0.000 1.189 518 I CA 1.055 62.354 61.300 -0.003 0.000 1.462 518 I CB -1.479 36.528 38.000 0.013 0.000 1.092 518 I HN 0.496 nan 8.210 nan 0.000 0.442 519 T N -1.259 113.267 114.554 -0.047 0.000 2.881 519 T HA -0.012 4.338 4.350 -0.000 0.000 0.270 519 T C 1.731 176.400 174.700 -0.051 0.000 1.068 519 T CA 1.342 63.402 62.100 -0.067 0.000 1.131 519 T CB -0.318 68.487 68.868 -0.105 0.000 0.871 519 T HN 0.491 nan 8.240 nan 0.000 0.479 520 G N 1.225 110.003 108.800 -0.036 0.000 2.176 520 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.232 520 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.232 520 G C 0.766 175.647 174.900 -0.033 0.000 0.986 520 G CA 0.188 45.268 45.100 -0.032 0.000 0.643 520 G HN 0.490 nan 8.290 nan 0.000 0.522 521 N N 1.597 120.275 118.700 -0.036 0.000 2.550 521 N HA -0.002 4.738 4.740 -0.000 0.000 0.186 521 N C 1.144 176.655 175.510 0.002 0.000 1.110 521 N CA 0.888 53.918 53.050 -0.033 0.000 0.912 521 N CB -0.364 38.087 38.487 -0.060 0.000 0.968 521 N HN 0.569 nan 8.380 nan 0.000 0.448 522 N N 0.378 119.095 118.700 0.028 0.000 2.735 522 N HA -0.220 4.520 4.740 -0.000 0.000 0.248 522 N C -0.191 175.414 175.510 0.158 0.000 1.083 522 N CA 0.601 53.704 53.050 0.089 0.000 0.703 522 N CB -1.439 37.078 38.487 0.050 0.000 1.005 522 N HN 0.477 nan 8.380 nan 0.000 0.550 523 K N 1.586 122.058 120.400 0.119 0.000 2.511 523 K HA 0.039 4.359 4.320 -0.000 0.000 0.280 523 K C -2.158 174.577 176.600 0.224 0.000 1.008 523 K CA -0.600 55.766 56.287 0.132 0.000 1.050 523 K CB 0.618 33.153 32.500 0.058 0.000 0.889 523 K HN -0.011 nan 8.250 nan 0.000 0.484 524 P HA 0.150 nan 4.420 nan 0.000 0.284 524 P C -1.597 175.784 177.300 0.135 0.000 1.253 524 P CA -0.484 62.628 63.100 0.020 0.000 0.800 524 P CB 1.615 33.265 31.700 -0.084 0.000 0.961 525 A N 2.686 125.489 122.820 -0.028 0.000 2.331 525 A HA 0.524 4.843 4.320 -0.000 0.000 0.320 525 A C -0.756 176.681 177.584 -0.245 0.000 1.138 525 A CA -0.537 51.402 52.037 -0.163 0.000 0.790 525 A CB 0.639 19.308 19.000 -0.553 0.000 1.206 525 A HN 0.390 nan 8.150 nan 0.000 0.470 526 D N 1.922 122.151 120.400 -0.285 0.000 2.349 526 D HA 0.471 5.111 4.640 -0.000 0.000 0.232 526 D C -1.175 175.047 176.300 -0.130 0.000 1.071 526 D CA 0.451 54.376 54.000 -0.125 0.000 0.832 526 D CB 0.902 41.683 40.800 -0.032 0.000 1.086 526 D HN 0.309 nan 8.370 nan 0.000 0.504 527 F N 1.108 121.079 119.950 0.035 0.000 2.410 527 F HA 0.134 4.661 4.527 -0.000 0.000 0.349 527 F C 1.621 177.577 175.800 0.260 0.000 1.117 527 F CA -0.749 57.326 58.000 0.125 0.000 1.104 527 F CB 1.517 40.556 39.000 0.066 0.000 1.122 527 F HN 0.187 nan 8.300 nan 0.000 0.483 528 D N 2.017 122.622 120.400 0.342 0.000 2.271 528 D HA -0.025 4.615 4.640 -0.000 0.000 0.206 528 D C -0.529 176.048 176.300 0.461 0.000 0.967 528 D CA 1.180 55.333 54.000 0.255 0.000 0.867 528 D CB 0.276 40.979 40.800 -0.162 0.000 0.960 528 D HN 0.420 nan 8.370 nan 0.000 0.509 529 Y N -3.131 117.420 120.300 0.419 0.000 2.713 529 Y HA 0.519 5.069 4.550 -0.000 0.000 0.335 529 Y C -2.013 174.084 175.900 0.329 0.000 1.222 529 Y CA -2.013 56.206 58.100 0.198 0.000 1.061 529 Y CB 0.621 39.147 38.460 0.109 0.000 1.314 529 Y HN -0.199 nan 8.280 nan 0.000 0.453 530 F N 1.927 122.003 119.950 0.209 0.000 2.617 530 F HA 0.615 5.142 4.527 -0.000 0.000 0.325 530 F C -1.419 174.591 175.800 0.351 0.000 1.179 530 F CA -1.174 57.020 58.000 0.324 0.000 0.965 530 F CB 1.205 40.429 39.000 0.375 0.000 1.232 530 F HN 1.023 nan 8.300 nan 0.000 0.461 531 C N 6.609 125.887 119.300 -0.038 0.000 2.341 531 C HA 0.664 5.124 4.460 -0.000 0.000 0.338 531 C C -1.390 173.533 174.990 -0.110 0.000 1.257 531 C CA -0.367 58.660 59.018 0.016 0.000 1.883 531 C CB 0.071 27.852 27.740 0.067 0.000 2.334 531 C HN 0.777 nan 8.230 nan 0.000 0.524 532 Y N 4.799 125.093 120.300 -0.011 0.000 2.331 532 Y HA 0.516 5.066 4.550 -0.000 0.000 0.326 532 Y C -0.569 175.377 175.900 0.077 0.000 1.020 532 Y CA -0.502 57.592 58.100 -0.010 0.000 1.136 532 Y CB 0.566 39.002 38.460 -0.040 0.000 1.157 532 Y HN 0.717 nan 8.280 nan 0.000 0.444 533 K N 5.939 126.090 120.400 -0.414 0.000 2.579 533 K HA 0.348 4.668 4.320 -0.000 0.000 0.250 533 K C -1.182 175.194 176.600 -0.372 0.000 0.952 533 K CA -0.446 55.663 56.287 -0.296 0.000 0.857 533 K CB 1.175 33.597 32.500 -0.130 0.000 1.123 533 K HN 0.816 nan 8.250 nan 0.000 0.433 534 E N 2.401 122.389 120.200 -0.354 0.000 2.349 534 E HA 0.107 4.457 4.350 -0.000 0.000 0.265 534 E C -0.593 175.956 176.600 -0.086 0.000 1.064 534 E CA -0.351 55.930 56.400 -0.199 0.000 0.886 534 E CB 1.326 30.951 29.700 -0.124 0.000 1.036 534 E HN 0.466 nan 8.360 nan 0.000 0.413 535 E N 0.000 120.175 120.200 -0.042 0.000 2.725 535 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 535 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 535 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 535 E HN 0.000 nan 8.360 nan 0.000 0.440