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 3ntj_1_C DATA FIRST_RESID 8 DATA SEQUENCE KSSQDYMNNE LTYGAHNYDP IPVVLKRGKG VFVYDIEDRR YYDFLSAYSS DATA SEQUENCE VNQGHCHPDI LNAMINQAKK LTICSRAFFS DSLGVCERYL TNLFGYDKVL DATA SEQUENCE MMNTGAEASE TAYKLCRKWG YEVKKIPENS AKIIVCNNNF XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XPFVPNFLKV PYDDLEALEK ELQDPNVCAF IVEPVQGEAG DATA SEQUENCE VIVPSDSYFP GVASLCKKYN VLFVADEVQT GLGRTGKLLC THHYGVKPDV DATA SEQUENCE ILLGKALSGG HYPISAILAN DDVMLVLKPG EHGSTYGGNP LAAAICVEAL DATA SEQUENCE KVLINEKLCE NADKLGAPFL QNLKEQLKDS KVVREVRGKG LLCAIEFKND DATA SEQUENCE LVNVWDICLK FKENGLITRS VHDKTVRLTP PLCITKEQLD ECTEIIVKTV DATA SEQUENCE KFFDDNL 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.668 176.600 0.113 0.000 0.988 8 K CA 0.000 56.288 56.287 0.002 0.000 0.838 8 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 9 S N 0.016 115.774 115.700 0.097 0.000 2.758 9 S HA 0.407 4.879 4.470 0.003 0.000 0.292 9 S C 1.165 175.906 174.600 0.236 0.000 1.131 9 S CA -0.471 57.813 58.200 0.140 0.000 0.997 9 S CB 1.669 64.916 63.200 0.079 0.000 1.111 9 S HN 0.382 nan 8.310 nan 0.000 0.552 10 S N 0.212 116.020 115.700 0.179 0.000 2.370 10 S HA -0.154 4.318 4.470 0.003 0.000 0.226 10 S C 1.954 176.654 174.600 0.167 0.000 1.033 10 S CA 1.720 60.026 58.200 0.176 0.000 1.011 10 S CB -0.637 62.621 63.200 0.097 0.000 0.852 10 S HN 0.759 nan 8.310 nan 0.000 0.457 11 Q N 1.232 121.097 119.800 0.109 0.000 2.124 11 Q HA -0.112 4.230 4.340 0.003 0.000 0.202 11 Q C 1.447 177.486 176.000 0.064 0.000 0.977 11 Q CA 1.459 57.307 55.803 0.076 0.000 0.850 11 Q CB -0.289 28.479 28.738 0.051 0.000 0.901 11 Q HN 0.387 nan 8.270 nan 0.000 0.429 12 D N -1.034 119.394 120.400 0.047 0.000 2.092 12 D HA -0.192 4.450 4.640 0.003 0.000 0.193 12 D C 1.656 177.929 176.300 -0.046 0.000 0.994 12 D CA 1.352 55.331 54.000 -0.035 0.000 0.828 12 D CB -0.472 40.253 40.800 -0.125 0.000 0.963 12 D HN 0.334 nan 8.370 nan 0.000 0.450 13 Y N 0.525 120.847 120.300 0.036 0.000 2.165 13 Y HA -0.156 4.395 4.550 0.002 0.000 0.286 13 Y C 2.683 178.609 175.900 0.043 0.000 1.155 13 Y CA 1.097 59.221 58.100 0.041 0.000 1.164 13 Y CB -0.387 38.091 38.460 0.030 0.000 0.978 13 Y HN -0.050 nan 8.280 nan 0.000 0.513 14 M N -0.537 119.169 119.600 0.178 0.000 2.159 14 M HA -0.233 4.249 4.480 0.003 0.000 0.263 14 M C 1.670 178.012 176.300 0.069 0.000 1.063 14 M CA 1.355 56.721 55.300 0.110 0.000 1.110 14 M CB -0.215 32.435 32.600 0.084 0.000 1.374 14 M HN 0.242 nan 8.290 nan 0.000 0.411 15 N N 0.243 118.973 118.700 0.050 0.000 2.216 15 N HA -0.117 4.625 4.740 0.003 0.000 0.183 15 N C 1.376 176.902 175.510 0.026 0.000 1.017 15 N CA 1.071 54.132 53.050 0.019 0.000 0.861 15 N CB -0.641 37.849 38.487 0.004 0.000 0.986 15 N HN 0.313 nan 8.380 nan 0.000 0.428 16 N N 1.599 120.333 118.700 0.058 0.000 2.043 16 N HA -0.150 4.592 4.740 0.003 0.000 0.193 16 N C 1.428 177.045 175.510 0.180 0.000 1.037 16 N CA 1.316 54.447 53.050 0.134 0.000 0.851 16 N CB -0.076 38.477 38.487 0.110 0.000 1.027 16 N HN 0.272 nan 8.380 nan 0.000 0.422 17 E N -0.143 120.150 120.200 0.156 0.000 2.085 17 E HA -0.178 4.174 4.350 0.003 0.000 0.194 17 E C 2.033 178.714 176.600 0.134 0.000 0.994 17 E CA 1.046 57.541 56.400 0.159 0.000 0.801 17 E CB -0.209 29.574 29.700 0.138 0.000 0.743 17 E HN 0.447 nan 8.360 nan 0.000 0.453 18 L N 0.331 121.599 121.223 0.075 0.000 2.131 18 L HA -0.160 4.182 4.340 0.003 0.000 0.210 18 L C 2.842 179.782 176.870 0.117 0.000 1.092 18 L CA 1.590 56.466 54.840 0.060 0.000 0.759 18 L CB -0.602 41.417 42.059 -0.066 0.000 0.903 18 L HN 0.253 nan 8.230 nan 0.000 0.435 19 T N -3.131 111.386 114.554 -0.061 0.000 3.054 19 T HA -0.073 4.279 4.350 0.003 0.000 0.259 19 T C 1.391 175.823 174.700 -0.446 0.000 1.092 19 T CA 0.573 62.501 62.100 -0.287 0.000 1.121 19 T CB -0.035 68.547 68.868 -0.478 0.000 0.912 19 T HN 0.261 nan 8.240 nan 0.000 0.489 20 Y N 0.961 121.304 120.300 0.071 0.000 2.444 20 Y HA 0.560 5.110 4.550 0.000 0.000 0.252 20 Y C 1.481 177.412 175.900 0.052 0.000 1.091 20 Y CA -0.791 57.337 58.100 0.048 0.000 1.276 20 Y CB 0.380 38.862 38.460 0.037 0.000 1.170 20 Y HN 0.356 nan 8.280 nan 0.000 0.517 21 G N -0.023 108.891 108.800 0.190 0.000 2.453 21 G HA2 0.606 4.568 3.960 0.003 0.000 0.323 21 G HA3 0.606 4.568 3.960 0.003 0.000 0.323 21 G C -0.679 174.301 174.900 0.133 0.000 1.198 21 G CA -0.501 44.692 45.100 0.154 0.000 0.959 21 G HN 0.224 nan 8.290 nan 0.000 0.482 22 A N 0.592 123.460 122.820 0.081 0.000 2.555 22 A HA 0.307 4.629 4.320 0.003 0.000 0.233 22 A C 0.162 177.846 177.584 0.167 0.000 1.060 22 A CA -0.062 51.986 52.037 0.018 0.000 0.759 22 A CB -0.020 18.986 19.000 0.010 0.000 0.995 22 A HN 0.706 nan 8.150 nan 0.000 0.506 23 H N 2.363 121.445 119.070 0.021 0.000 2.638 23 H HA 0.082 4.642 4.556 0.007 0.000 0.232 23 H C 0.829 176.150 175.328 -0.012 0.000 1.756 23 H CA 0.063 56.124 56.048 0.021 0.000 1.234 23 H CB -0.381 29.382 29.762 0.000 0.000 1.616 23 H HN 0.779 nan 8.280 nan 0.000 0.510 24 N N -0.252 118.492 118.700 0.074 0.000 2.280 24 N HA -0.064 4.678 4.740 0.003 0.000 0.192 24 N C -0.453 174.850 175.510 -0.346 0.000 1.109 24 N CA 0.056 53.016 53.050 -0.150 0.000 0.855 24 N CB 0.509 38.849 38.487 -0.246 0.000 0.974 24 N HN 0.180 nan 8.380 nan 0.000 0.482 25 Y N -0.085 120.252 120.300 0.062 0.000 2.602 25 Y HA 0.429 4.981 4.550 0.003 0.000 0.342 25 Y C -0.715 175.218 175.900 0.054 0.000 1.029 25 Y CA -1.272 56.862 58.100 0.057 0.000 1.080 25 Y CB 1.741 40.240 38.460 0.065 0.000 1.284 25 Y HN -0.163 nan 8.280 nan 0.000 0.485 26 D N 1.938 122.482 120.400 0.240 0.000 2.443 26 D HA 0.388 5.030 4.640 0.003 0.000 0.281 26 D C -2.825 173.626 176.300 0.252 0.000 1.210 26 D CA -1.706 52.385 54.000 0.151 0.000 0.875 26 D CB 0.593 41.413 40.800 0.034 0.000 1.125 26 D HN 0.131 nan 8.370 nan 0.000 0.503 27 P HA 0.303 nan 4.420 nan 0.000 0.276 27 P C 0.026 177.523 177.300 0.329 0.000 1.244 27 P CA -0.758 62.484 63.100 0.236 0.000 0.801 27 P CB 0.844 32.620 31.700 0.126 0.000 1.006 28 I N 3.511 124.189 120.570 0.179 0.000 2.683 28 I HA -0.007 4.164 4.170 0.003 0.000 0.286 28 I C -1.486 174.645 176.117 0.024 0.000 1.175 28 I CA -1.822 59.472 61.300 -0.010 0.000 1.429 28 I CB -0.223 37.651 38.000 -0.210 0.000 1.371 28 I HN 0.255 nan 8.210 nan 0.000 0.569 29 P HA 0.074 nan 4.420 nan 0.000 0.231 29 P C -0.354 176.936 177.300 -0.017 0.000 1.756 29 P CA 0.290 63.420 63.100 0.050 0.000 0.990 29 P CB 0.207 31.961 31.700 0.091 0.000 1.973 30 V N 2.054 121.927 119.914 -0.069 0.000 2.735 30 V HA 0.417 4.539 4.120 0.003 0.000 0.310 30 V C -0.896 175.138 176.094 -0.100 0.000 1.061 30 V CA -0.931 61.296 62.300 -0.121 0.000 0.913 30 V CB 2.925 34.567 31.823 -0.302 0.000 1.005 30 V HN -0.099 nan 8.190 nan 0.000 0.428 31 V N 7.844 127.713 119.914 -0.076 0.000 2.326 31 V HA 0.459 4.581 4.120 0.003 0.000 0.281 31 V C -0.086 175.935 176.094 -0.122 0.000 1.015 31 V CA -0.446 61.801 62.300 -0.088 0.000 0.823 31 V CB 1.137 32.924 31.823 -0.059 0.000 1.009 31 V HN 0.724 nan 8.190 nan 0.000 0.436 32 L N 5.190 126.333 121.223 -0.132 0.000 2.334 32 L HA 0.526 4.868 4.340 0.003 0.000 0.277 32 L C 1.065 177.859 176.870 -0.126 0.000 1.075 32 L CA -0.360 54.414 54.840 -0.111 0.000 0.804 32 L CB 1.186 43.172 42.059 -0.123 0.000 1.174 32 L HN 0.756 nan 8.230 nan 0.000 0.438 33 K N 1.606 121.956 120.400 -0.083 0.000 2.450 33 K HA 0.315 4.637 4.320 0.003 0.000 0.206 33 K C 0.390 176.963 176.600 -0.046 0.000 1.148 33 K CA -0.432 55.799 56.287 -0.094 0.000 1.014 33 K CB 1.090 33.526 32.500 -0.107 0.000 0.966 33 K HN 0.541 nan 8.250 nan 0.000 0.566 34 R N 0.133 120.632 120.500 -0.001 0.000 2.604 34 R HA 0.391 4.733 4.340 0.003 0.000 0.261 34 R C -1.701 174.647 176.300 0.080 0.000 1.080 34 R CA -0.622 55.499 56.100 0.036 0.000 0.917 34 R CB 2.111 32.424 30.300 0.021 0.000 1.252 34 R HN 0.229 nan 8.270 nan 0.000 0.456 35 G N 2.206 111.014 108.800 0.013 0.000 2.571 35 G HA2 0.598 4.560 3.960 0.003 0.000 0.304 35 G HA3 0.598 4.560 3.960 0.003 0.000 0.304 35 G C -1.621 173.371 174.900 0.154 0.000 1.314 35 G CA -0.403 44.656 45.100 -0.067 0.000 0.975 35 G HN 0.353 nan 8.290 nan 0.000 0.485 36 K N 0.752 121.302 120.400 0.249 0.000 2.656 36 K HA 0.591 4.913 4.320 0.003 0.000 0.253 36 K C 0.720 177.458 176.600 0.231 0.000 1.002 36 K CA 0.698 57.133 56.287 0.247 0.000 0.880 36 K CB 1.287 33.933 32.500 0.244 0.000 1.232 36 K HN 1.433 nan 8.250 nan 0.000 0.456 37 G N 1.380 110.290 108.800 0.183 0.000 2.686 37 G HA2 -0.369 3.593 3.960 0.003 0.000 0.329 37 G HA3 -0.369 3.593 3.960 0.003 0.000 0.329 37 G C 0.682 175.627 174.900 0.075 0.000 1.187 37 G CA 0.472 45.632 45.100 0.100 0.000 0.965 37 G HN 0.707 nan 8.290 nan 0.000 0.549 38 V N 1.094 120.961 119.914 -0.077 0.000 3.650 38 V HA 0.551 4.673 4.120 0.003 0.000 0.271 38 V C 0.213 176.136 176.094 -0.284 0.000 1.281 38 V CA 0.498 62.675 62.300 -0.205 0.000 1.120 38 V CB -0.334 31.289 31.823 -0.333 0.000 0.856 38 V HN 0.353 nan 8.190 nan 0.000 0.443 39 F N 0.052 120.009 119.950 0.012 0.000 2.458 39 F HA 0.665 5.193 4.527 0.003 0.000 0.330 39 F C 0.122 175.736 175.800 -0.310 0.000 1.082 39 F CA -1.101 56.765 58.000 -0.223 0.000 0.995 39 F CB 1.672 40.433 39.000 -0.399 0.000 1.170 39 F HN -0.116 nan 8.300 nan 0.000 0.478 40 V N -0.199 119.582 119.914 -0.221 0.000 2.960 40 V HA 0.671 4.792 4.120 0.003 0.000 0.315 40 V C -1.697 174.126 176.094 -0.451 0.000 1.087 40 V CA -1.253 60.875 62.300 -0.286 0.000 0.982 40 V CB 1.925 33.621 31.823 -0.211 0.000 1.039 40 V HN 0.616 nan 8.190 nan 0.000 0.437 41 Y N 0.955 121.269 120.300 0.022 0.000 2.406 41 Y HA 0.615 5.167 4.550 0.003 0.000 0.340 41 Y C -0.044 175.879 175.900 0.038 0.000 0.975 41 Y CA -0.876 57.247 58.100 0.039 0.000 1.056 41 Y CB 1.594 40.033 38.460 -0.034 0.000 1.210 41 Y HN 0.956 nan 8.280 nan 0.000 0.448 42 D N 1.051 121.594 120.400 0.239 0.000 2.478 42 D HA 0.102 4.744 4.640 0.003 0.000 0.269 42 D C 1.086 177.424 176.300 0.063 0.000 1.232 42 D CA -0.360 53.718 54.000 0.130 0.000 1.059 42 D CB 0.805 41.722 40.800 0.195 0.000 1.104 42 D HN 0.341 nan 8.370 nan 0.000 0.566 43 I N -0.443 120.132 120.570 0.009 0.000 2.248 43 I HA -0.220 3.952 4.170 0.003 0.000 0.248 43 I C 1.341 177.481 176.117 0.038 0.000 1.107 43 I CA 1.444 62.742 61.300 -0.003 0.000 1.373 43 I CB -1.261 36.749 38.000 0.017 0.000 1.055 43 I HN 0.482 nan 8.210 nan 0.000 0.418 44 E N 0.380 120.612 120.200 0.054 0.000 2.394 44 E HA 0.026 4.378 4.350 0.003 0.000 0.191 44 E C -0.063 176.555 176.600 0.030 0.000 1.044 44 E CA -0.017 56.408 56.400 0.042 0.000 0.939 44 E CB -0.089 29.638 29.700 0.044 0.000 1.089 44 E HN 0.217 nan 8.360 nan 0.000 0.456 45 D N 0.356 120.782 120.400 0.043 0.000 3.076 45 D HA -0.205 4.436 4.640 0.003 0.000 0.218 45 D C -0.300 176.022 176.300 0.037 0.000 1.156 45 D CA 0.656 54.680 54.000 0.040 0.000 0.921 45 D CB -0.628 40.167 40.800 -0.007 0.000 1.113 45 D HN 0.337 nan 8.370 nan 0.000 0.418 46 R N 0.654 121.163 120.500 0.014 0.000 2.539 46 R HA 0.399 4.741 4.340 0.003 0.000 0.275 46 R C 0.816 176.978 176.300 -0.230 0.000 1.077 46 R CA -0.163 55.849 56.100 -0.147 0.000 1.097 46 R CB 1.285 31.454 30.300 -0.218 0.000 1.018 46 R HN 0.071 nan 8.270 nan 0.000 0.483 47 R N 2.483 122.705 120.500 -0.462 0.000 2.393 47 R HA 0.287 4.629 4.340 0.003 0.000 0.310 47 R C -1.361 174.498 176.300 -0.734 0.000 0.968 47 R CA -0.457 55.290 56.100 -0.588 0.000 0.867 47 R CB 0.808 30.747 30.300 -0.602 0.000 1.124 47 R HN 0.496 nan 8.270 nan 0.000 0.450 48 Y N 2.212 122.338 120.300 -0.290 0.000 2.499 48 Y HA 0.300 4.852 4.550 0.004 0.000 0.347 48 Y C -0.692 175.220 175.900 0.020 0.000 0.987 48 Y CA -0.953 57.082 58.100 -0.108 0.000 1.044 48 Y CB 1.172 39.595 38.460 -0.062 0.000 1.245 48 Y HN 0.438 nan 8.280 nan 0.000 0.461 49 Y N 1.512 122.007 120.300 0.324 0.000 2.465 49 Y HA 0.040 4.592 4.550 0.003 0.000 0.331 49 Y C 0.477 176.504 175.900 0.211 0.000 1.102 49 Y CA -0.028 58.212 58.100 0.234 0.000 1.358 49 Y CB 0.421 38.991 38.460 0.182 0.000 1.213 49 Y HN 0.505 nan 8.280 nan 0.000 0.525 50 D N 3.647 124.224 120.400 0.294 0.000 2.336 50 D HA 0.038 4.680 4.640 0.003 0.000 0.249 50 D C -0.590 175.843 176.300 0.222 0.000 1.213 50 D CA 0.042 54.163 54.000 0.202 0.000 0.870 50 D CB 0.194 41.099 40.800 0.176 0.000 1.076 50 D HN 0.379 nan 8.370 nan 0.000 0.483 51 F N 3.535 123.440 119.950 -0.076 0.000 2.684 51 F HA 0.211 4.739 4.527 0.003 0.000 0.298 51 F C 1.129 176.838 175.800 -0.152 0.000 1.120 51 F CA -0.277 57.645 58.000 -0.129 0.000 1.332 51 F CB 0.430 39.328 39.000 -0.170 0.000 0.986 51 F HN 0.351 nan 8.300 nan 0.000 0.524 52 L N -1.017 120.152 121.223 -0.091 0.000 2.685 52 L HA 0.254 4.595 4.340 0.003 0.000 0.235 52 L C 1.245 177.979 176.870 -0.227 0.000 1.070 52 L CA 0.721 55.433 54.840 -0.214 0.000 0.888 52 L CB -0.103 41.752 42.059 -0.340 0.000 1.203 52 L HN -0.037 nan 8.230 nan 0.000 0.499 53 S N 1.034 116.631 115.700 -0.172 0.000 3.581 53 S HA -0.220 4.252 4.470 0.003 0.000 0.354 53 S C 0.886 175.383 174.600 -0.172 0.000 1.059 53 S CA 0.891 58.980 58.200 -0.184 0.000 1.060 53 S CB -2.311 60.769 63.200 -0.200 0.000 0.908 53 S HN 1.299 nan 8.310 nan 0.000 0.475 54 A N -0.797 121.920 122.820 -0.171 0.000 2.640 54 A HA -0.202 4.120 4.320 0.003 0.000 0.300 54 A C 0.545 178.119 177.584 -0.017 0.000 1.499 54 A CA 1.249 53.213 52.037 -0.121 0.000 0.759 54 A CB -2.258 16.716 19.000 -0.042 0.000 1.048 54 A HN 1.833 nan 8.150 nan 0.000 0.450 55 Y N -2.226 118.040 120.300 -0.056 0.000 3.168 55 Y HA -0.155 4.397 4.550 0.003 0.000 0.207 55 Y C 1.331 177.190 175.900 -0.068 0.000 1.280 55 Y CA 1.557 59.623 58.100 -0.057 0.000 1.235 55 Y CB -2.201 36.229 38.460 -0.049 0.000 1.370 55 Y HN 1.522 nan 8.280 nan 0.000 0.537 56 S N -3.033 112.666 115.700 -0.003 0.000 2.765 56 S HA -0.277 4.194 4.470 0.003 0.000 0.266 56 S C 1.519 176.095 174.600 -0.039 0.000 1.302 56 S CA 0.994 59.174 58.200 -0.033 0.000 1.274 56 S CB -1.314 61.881 63.200 -0.007 0.000 1.559 56 S HN 0.668 nan 8.310 nan 0.000 0.658 57 S N 0.248 115.927 115.700 -0.035 0.000 2.453 57 S HA 0.028 4.500 4.470 0.003 0.000 0.231 57 S C 1.139 175.691 174.600 -0.080 0.000 1.005 57 S CA 1.190 59.367 58.200 -0.038 0.000 0.949 57 S CB 0.190 63.378 63.200 -0.020 0.000 0.774 57 S HN 0.963 nan 8.310 nan 0.000 0.510 58 V N 0.118 119.941 119.914 -0.152 0.000 2.737 58 V HA 0.459 4.581 4.120 0.003 0.000 0.320 58 V C 0.517 176.505 176.094 -0.175 0.000 1.174 58 V CA -0.662 61.512 62.300 -0.210 0.000 1.355 58 V CB -0.240 31.290 31.823 -0.488 0.000 1.558 58 V HN 0.031 nan 8.190 nan 0.000 0.618 59 N N 1.928 120.559 118.700 -0.115 0.000 2.104 59 N HA -0.188 4.554 4.740 0.003 0.000 0.190 59 N C 1.590 177.051 175.510 -0.082 0.000 1.024 59 N CA 1.909 54.898 53.050 -0.101 0.000 0.853 59 N CB -0.232 38.211 38.487 -0.073 0.000 1.008 59 N HN 0.688 nan 8.380 nan 0.000 0.424 60 Q N -0.215 119.550 119.800 -0.059 0.000 2.437 60 Q HA 0.242 4.584 4.340 0.003 0.000 0.210 60 Q C 0.579 176.615 176.000 0.060 0.000 0.972 60 Q CA 0.615 56.407 55.803 -0.020 0.000 0.903 60 Q CB -0.132 28.558 28.738 -0.079 0.000 0.967 60 Q HN 0.385 nan 8.270 nan 0.000 0.486 61 G N -0.209 108.582 108.800 -0.016 0.000 2.712 61 G HA2 -0.201 3.760 3.960 0.003 0.000 0.686 61 G HA3 -0.201 3.760 3.960 0.003 0.000 0.686 61 G C -1.356 173.558 174.900 0.023 0.000 1.181 61 G CA -0.947 44.151 45.100 -0.003 0.000 0.762 61 G HN 0.346 nan 8.290 nan 0.000 0.641 62 H N -0.402 118.695 119.070 0.046 0.000 3.094 62 H HA 0.265 4.823 4.556 0.003 0.000 0.320 62 H C 1.620 177.002 175.328 0.091 0.000 1.000 62 H CA 1.412 57.487 56.048 0.046 0.000 1.413 62 H CB 0.279 30.062 29.762 0.035 0.000 1.405 62 H HN 1.315 nan 8.280 nan 0.000 0.586 63 C N 2.819 122.245 119.300 0.210 0.000 4.365 63 C HA -0.207 4.255 4.460 0.003 0.000 0.299 63 C C 0.694 175.844 174.990 0.265 0.000 1.409 63 C CA 0.174 59.324 59.018 0.221 0.000 2.007 63 C CB -2.841 24.990 27.740 0.152 0.000 1.264 63 C HN 0.840 nan 8.230 nan 0.000 0.777 64 H N 1.536 120.738 119.070 0.220 0.000 3.107 64 H HA 0.082 4.640 4.556 0.003 0.000 0.301 64 H C -1.023 174.353 175.328 0.079 0.000 0.981 64 H CA -0.251 55.871 56.048 0.123 0.000 1.443 64 H CB 1.027 30.838 29.762 0.081 0.000 1.479 64 H HN 0.245 nan 8.280 nan 0.000 0.564 65 P HA -0.122 nan 4.420 nan 0.000 0.216 65 P C 1.099 178.470 177.300 0.117 0.000 1.153 65 P CA 0.945 64.074 63.100 0.048 0.000 0.848 65 P CB 0.500 32.167 31.700 -0.055 0.000 0.787 66 D N -0.492 120.074 120.400 0.278 0.000 2.104 66 D HA -0.131 4.511 4.640 0.003 0.000 0.194 66 D C 2.043 178.352 176.300 0.015 0.000 0.994 66 D CA 1.048 55.142 54.000 0.157 0.000 0.830 66 D CB -0.700 40.225 40.800 0.207 0.000 0.959 66 D HN 0.183 nan 8.370 nan 0.000 0.452 67 I N 0.444 120.996 120.570 -0.030 0.000 2.142 67 I HA -0.246 3.926 4.170 0.003 0.000 0.240 67 I C 2.450 178.369 176.117 -0.329 0.000 1.078 67 I CA 0.568 61.712 61.300 -0.260 0.000 1.343 67 I CB -0.333 37.416 38.000 -0.418 0.000 1.046 67 I HN 0.020 nan 8.210 nan 0.000 0.405 68 L N 1.483 122.527 121.223 -0.300 0.000 2.081 68 L HA -0.268 4.073 4.340 0.003 0.000 0.212 68 L C 2.003 178.839 176.870 -0.056 0.000 1.080 68 L CA 2.037 56.799 54.840 -0.130 0.000 0.754 68 L CB -1.038 41.067 42.059 0.076 0.000 0.893 68 L HN 0.232 nan 8.230 nan 0.000 0.433 69 N N -0.263 118.411 118.700 -0.043 0.000 2.039 69 N HA -0.149 4.593 4.740 0.003 0.000 0.193 69 N C 1.895 177.377 175.510 -0.046 0.000 1.044 69 N CA 1.812 54.845 53.050 -0.028 0.000 0.847 69 N CB -0.431 38.046 38.487 -0.016 0.000 1.030 69 N HN 0.484 nan 8.380 nan 0.000 0.422 70 A N 0.805 123.581 122.820 -0.073 0.000 1.927 70 A HA -0.267 4.055 4.320 0.003 0.000 0.220 70 A C 2.306 179.844 177.584 -0.075 0.000 1.185 70 A CA 2.018 54.005 52.037 -0.084 0.000 0.639 70 A CB -0.871 18.059 19.000 -0.117 0.000 0.820 70 A HN 0.566 nan 8.150 nan 0.000 0.451 71 M N -0.479 119.073 119.600 -0.081 0.000 2.086 71 M HA -0.132 4.349 4.480 0.003 0.000 0.261 71 M C 1.938 178.233 176.300 -0.009 0.000 1.067 71 M CA 2.042 57.317 55.300 -0.041 0.000 1.116 71 M CB -0.318 32.276 32.600 -0.010 0.000 1.348 71 M HN 0.465 nan 8.290 nan 0.000 0.407 72 I N 0.333 120.901 120.570 -0.003 0.000 2.252 72 I HA -0.297 3.875 4.170 0.003 0.000 0.245 72 I C 1.904 178.020 176.117 -0.001 0.000 1.102 72 I CA 0.884 62.190 61.300 0.009 0.000 1.385 72 I CB -0.990 37.018 38.000 0.013 0.000 1.064 72 I HN 0.368 nan 8.210 nan 0.000 0.414 73 N N 0.816 119.507 118.700 -0.014 0.000 2.104 73 N HA -0.255 4.487 4.740 0.003 0.000 0.190 73 N C 1.892 177.391 175.510 -0.017 0.000 1.024 73 N CA 1.445 54.484 53.050 -0.017 0.000 0.853 73 N CB -0.376 38.095 38.487 -0.026 0.000 1.008 73 N HN 0.364 nan 8.380 nan 0.000 0.424 74 Q N 0.866 120.651 119.800 -0.025 0.000 2.049 74 Q HA 0.160 4.502 4.340 0.003 0.000 0.198 74 Q C 1.787 177.781 176.000 -0.009 0.000 0.971 74 Q CA 1.599 57.387 55.803 -0.026 0.000 0.833 74 Q CB -0.606 28.104 28.738 -0.047 0.000 0.896 74 Q HN 0.315 nan 8.270 nan 0.000 0.434 75 A N 0.396 123.218 122.820 0.003 0.000 2.125 75 A HA -0.170 4.152 4.320 0.003 0.000 0.219 75 A C 1.796 179.392 177.584 0.021 0.000 1.156 75 A CA 1.419 53.470 52.037 0.023 0.000 0.671 75 A CB -0.386 18.640 19.000 0.044 0.000 0.794 75 A HN 0.361 nan 8.150 nan 0.000 0.459 76 K N -0.484 119.923 120.400 0.011 0.000 2.243 76 K HA -0.032 4.290 4.320 0.003 0.000 0.201 76 K C 1.672 178.276 176.600 0.006 0.000 1.051 76 K CA 1.193 57.486 56.287 0.010 0.000 0.970 76 K CB 0.018 32.521 32.500 0.005 0.000 0.755 76 K HN 0.496 nan 8.250 nan 0.000 0.465 77 K N -0.086 120.315 120.400 0.002 0.000 2.121 77 K HA 0.106 4.428 4.320 0.003 0.000 0.203 77 K C 0.092 176.694 176.600 0.003 0.000 1.041 77 K CA 0.405 56.692 56.287 -0.000 0.000 0.969 77 K CB 0.347 32.844 32.500 -0.005 0.000 0.799 77 K HN -0.109 nan 8.250 nan 0.000 0.456 78 L N 0.186 121.412 121.223 0.004 0.000 2.735 78 L HA 0.082 4.424 4.340 0.003 0.000 0.258 78 L C 0.025 176.900 176.870 0.009 0.000 0.920 78 L CA -0.044 54.801 54.840 0.008 0.000 0.958 78 L CB 1.775 43.837 42.059 0.006 0.000 1.499 78 L HN 0.227 nan 8.230 nan 0.000 0.441 79 T N 2.054 116.620 114.554 0.021 0.000 3.042 79 T HA 0.446 4.798 4.350 0.003 0.000 0.245 79 T C 0.537 175.250 174.700 0.022 0.000 1.029 79 T CA 0.753 62.876 62.100 0.038 0.000 1.120 79 T CB 0.329 69.248 68.868 0.083 0.000 0.917 79 T HN 0.515 nan 8.240 nan 0.000 0.467 80 I N 0.101 120.668 120.570 -0.005 0.000 2.785 80 I HA 0.431 4.603 4.170 0.003 0.000 0.293 80 I C -0.454 175.640 176.117 -0.040 0.000 1.446 80 I CA -1.035 60.227 61.300 -0.064 0.000 1.028 80 I CB 1.874 39.765 38.000 -0.182 0.000 1.349 80 I HN 0.331 nan 8.210 nan 0.000 0.438 81 C N 3.001 122.284 119.300 -0.029 0.000 3.931 81 C HA 0.679 5.141 4.460 0.003 0.000 0.378 81 C C 0.595 175.598 174.990 0.022 0.000 1.554 81 C CA 0.179 59.234 59.018 0.062 0.000 1.926 81 C CB -0.873 26.957 27.740 0.150 0.000 2.837 81 C HN 1.633 nan 8.230 nan 0.000 0.701 82 S N 0.716 116.354 115.700 -0.103 0.000 3.425 82 S HA -0.107 4.365 4.470 0.003 0.000 0.815 82 S C -0.070 174.393 174.600 -0.229 0.000 1.102 82 S CA 0.100 58.183 58.200 -0.195 0.000 1.114 82 S CB -0.717 62.344 63.200 -0.231 0.000 0.716 82 S HN 0.650 nan 8.310 nan 0.000 0.321 83 R N 1.348 121.689 120.500 -0.264 0.000 2.343 83 R HA 0.308 4.650 4.340 0.003 0.000 0.202 83 R C 2.207 178.274 176.300 -0.388 0.000 1.023 83 R CA 0.970 56.898 56.100 -0.287 0.000 1.084 83 R CB -1.801 28.352 30.300 -0.245 0.000 0.956 83 R HN 0.898 nan 8.270 nan 0.000 0.478 84 A N 0.023 122.514 122.820 -0.548 0.000 2.066 84 A HA 0.098 4.420 4.320 0.003 0.000 0.218 84 A C 0.274 177.345 177.584 -0.855 0.000 1.157 84 A CA 0.889 52.434 52.037 -0.819 0.000 0.670 84 A CB 0.028 18.270 19.000 -1.264 0.000 0.804 84 A HN 0.119 nan 8.150 nan 0.000 0.453 85 F N -3.418 116.429 119.950 -0.172 0.000 2.764 85 F HA 0.704 5.233 4.527 0.004 0.000 0.347 85 F C -0.449 175.196 175.800 -0.258 0.000 1.151 85 F CA -2.031 55.882 58.000 -0.145 0.000 1.021 85 F CB 0.379 39.369 39.000 -0.017 0.000 1.438 85 F HN -0.089 nan 8.300 nan 0.000 0.516 86 F N 0.272 120.346 119.950 0.207 0.000 2.470 86 F HA 0.617 5.147 4.527 0.005 0.000 0.329 86 F C 0.277 176.121 175.800 0.073 0.000 1.072 86 F CA -0.615 57.443 58.000 0.096 0.000 0.989 86 F CB 1.950 40.989 39.000 0.066 0.000 1.193 86 F HN 0.402 nan 8.300 nan 0.000 0.481 87 S N -0.347 115.495 115.700 0.236 0.000 2.607 87 S HA 0.300 4.772 4.470 0.003 0.000 0.303 87 S C 0.268 174.937 174.600 0.115 0.000 1.086 87 S CA -0.737 57.545 58.200 0.137 0.000 0.995 87 S CB 1.660 64.904 63.200 0.072 0.000 1.084 87 S HN 0.632 nan 8.310 nan 0.000 0.507 88 D N 1.655 122.094 120.400 0.064 0.000 2.117 88 D HA -0.156 4.486 4.640 0.003 0.000 0.197 88 D C 1.774 178.094 176.300 0.033 0.000 0.987 88 D CA 1.740 55.763 54.000 0.038 0.000 0.829 88 D CB -1.012 39.797 40.800 0.015 0.000 0.961 88 D HN 0.467 nan 8.370 nan 0.000 0.460 89 S N -0.484 115.229 115.700 0.022 0.000 2.368 89 S HA -0.115 4.356 4.470 0.003 0.000 0.225 89 S C 1.816 176.423 174.600 0.013 0.000 1.030 89 S CA 0.753 58.955 58.200 0.003 0.000 0.999 89 S CB -0.473 62.716 63.200 -0.018 0.000 0.844 89 S HN 0.252 nan 8.310 nan 0.000 0.459 90 L N 1.867 123.108 121.223 0.031 0.000 1.989 90 L HA 0.076 4.417 4.340 0.003 0.000 0.211 90 L C 2.358 179.261 176.870 0.054 0.000 1.071 90 L CA 2.452 57.314 54.840 0.036 0.000 0.749 90 L CB -1.522 40.564 42.059 0.046 0.000 0.890 90 L HN 0.350 nan 8.230 nan 0.000 0.431 91 G N -0.904 107.940 108.800 0.073 0.000 2.476 91 G HA2 -0.248 3.714 3.960 0.003 0.000 0.218 91 G HA3 -0.248 3.714 3.960 0.003 0.000 0.218 91 G C 1.570 176.507 174.900 0.061 0.000 1.164 91 G CA 1.335 46.478 45.100 0.071 0.000 0.768 91 G HN 0.365 nan 8.290 nan 0.000 0.560 92 V N 0.219 120.162 119.914 0.048 0.000 2.282 92 V HA -0.275 3.846 4.120 0.003 0.000 0.249 92 V C 2.972 179.116 176.094 0.083 0.000 1.057 92 V CA 1.853 64.183 62.300 0.051 0.000 1.032 92 V CB -0.977 30.858 31.823 0.021 0.000 0.645 92 V HN 0.600 nan 8.190 nan 0.000 0.447 93 C N 0.060 119.398 119.300 0.062 0.000 2.432 93 C HA -0.186 4.276 4.460 0.003 0.000 0.277 93 C C 2.752 177.824 174.990 0.137 0.000 1.249 93 C CA 1.714 60.785 59.018 0.088 0.000 1.725 93 C CB -0.937 26.826 27.740 0.039 0.000 2.028 93 C HN 0.670 nan 8.230 nan 0.000 0.477 94 E N -0.269 119.989 120.200 0.096 0.000 2.058 94 E HA -0.243 4.109 4.350 0.003 0.000 0.194 94 E C 2.472 179.132 176.600 0.100 0.000 0.997 94 E CA 1.316 57.770 56.400 0.090 0.000 0.801 94 E CB -0.282 29.461 29.700 0.072 0.000 0.746 94 E HN 0.578 nan 8.360 nan 0.000 0.450 95 R N -0.298 120.260 120.500 0.096 0.000 2.096 95 R HA -0.191 4.151 4.340 0.003 0.000 0.235 95 R C 2.267 178.618 176.300 0.086 0.000 1.127 95 R CA 1.305 57.453 56.100 0.079 0.000 0.968 95 R CB -0.260 30.080 30.300 0.067 0.000 0.861 95 R HN 0.242 nan 8.270 nan 0.000 0.440 96 Y N 1.121 121.436 120.300 0.024 0.000 2.114 96 Y HA -0.222 4.330 4.550 0.003 0.000 0.284 96 Y C 1.894 177.820 175.900 0.043 0.000 1.143 96 Y CA 1.852 59.961 58.100 0.015 0.000 1.135 96 Y CB -0.297 38.165 38.460 0.004 0.000 0.980 96 Y HN 0.017 nan 8.280 nan 0.000 0.499 97 L N -0.534 120.786 121.223 0.163 0.000 2.046 97 L HA -0.230 4.112 4.340 0.003 0.000 0.208 97 L C 2.541 179.525 176.870 0.189 0.000 1.077 97 L CA 1.917 56.884 54.840 0.211 0.000 0.747 97 L CB -1.221 40.989 42.059 0.252 0.000 0.896 97 L HN 0.383 nan 8.230 nan 0.000 0.432 98 T N -2.604 112.021 114.554 0.118 0.000 2.652 98 T HA -0.191 4.161 4.350 0.003 0.000 0.267 98 T C 1.635 176.370 174.700 0.060 0.000 1.039 98 T CA 1.749 63.924 62.100 0.124 0.000 1.153 98 T CB -0.621 68.300 68.868 0.088 0.000 0.863 98 T HN 0.201 nan 8.240 nan 0.000 0.428 99 N N 1.450 120.125 118.700 -0.042 0.000 2.104 99 N HA -0.012 4.730 4.740 0.003 0.000 0.190 99 N C 1.666 177.063 175.510 -0.188 0.000 1.024 99 N CA 0.953 53.937 53.050 -0.109 0.000 0.853 99 N CB -0.598 37.806 38.487 -0.137 0.000 1.008 99 N HN 0.287 nan 8.380 nan 0.000 0.424 100 L N -0.850 120.175 121.223 -0.331 0.000 2.141 100 L HA 0.038 4.380 4.340 0.003 0.000 0.209 100 L C 0.938 177.506 176.870 -0.504 0.000 1.094 100 L CA 1.678 56.200 54.840 -0.531 0.000 0.763 100 L CB -0.357 41.196 42.059 -0.843 0.000 0.908 100 L HN 0.099 nan 8.230 nan 0.000 0.437 101 F N -0.189 119.729 119.950 -0.052 0.000 2.717 101 F HA 0.454 4.983 4.527 0.004 0.000 0.297 101 F C 1.610 177.472 175.800 0.102 0.000 1.113 101 F CA 0.314 58.353 58.000 0.064 0.000 1.319 101 F CB -0.108 38.970 39.000 0.129 0.000 1.097 101 F HN 0.096 nan 8.300 nan 0.000 0.595 102 G N 0.700 109.587 108.800 0.146 0.000 2.452 102 G HA2 -0.273 3.689 3.960 0.003 0.000 0.275 102 G HA3 -0.273 3.689 3.960 0.003 0.000 0.275 102 G C -0.839 173.881 174.900 -0.301 0.000 1.131 102 G CA -0.472 44.583 45.100 -0.075 0.000 1.031 102 G HN 0.320 nan 8.290 nan 0.000 0.511 103 Y N -0.960 119.361 120.300 0.035 0.000 2.524 103 Y HA 0.423 4.975 4.550 0.004 0.000 0.347 103 Y C 1.066 176.974 175.900 0.013 0.000 1.005 103 Y CA -0.861 57.248 58.100 0.016 0.000 1.025 103 Y CB 1.515 39.977 38.460 0.002 0.000 1.275 103 Y HN 0.095 nan 8.280 nan 0.000 0.460 104 D N 1.272 121.759 120.400 0.146 0.000 2.092 104 D HA -0.112 4.529 4.640 0.003 0.000 0.193 104 D C -0.046 176.311 176.300 0.095 0.000 0.994 104 D CA 1.831 55.885 54.000 0.091 0.000 0.828 104 D CB 0.240 41.085 40.800 0.075 0.000 0.963 104 D HN 0.465 nan 8.370 nan 0.000 0.450 105 K N -0.943 119.519 120.400 0.104 0.000 2.433 105 K HA 0.625 4.947 4.320 0.003 0.000 0.252 105 K C -1.284 175.343 176.600 0.044 0.000 1.015 105 K CA -0.796 55.533 56.287 0.070 0.000 0.860 105 K CB 3.615 36.148 32.500 0.056 0.000 1.359 105 K HN -0.188 nan 8.250 nan 0.000 0.452 106 V N 1.859 121.788 119.914 0.025 0.000 3.007 106 V HA 0.573 4.695 4.120 0.003 0.000 0.311 106 V C -2.021 174.066 176.094 -0.012 0.000 1.120 106 V CA -0.932 61.361 62.300 -0.013 0.000 0.980 106 V CB 2.027 33.849 31.823 -0.001 0.000 1.033 106 V HN 0.565 nan 8.190 nan 0.000 0.429 107 L N 6.779 127.979 121.223 -0.038 0.000 2.343 107 L HA 0.675 5.017 4.340 0.003 0.000 0.278 107 L C -0.681 176.167 176.870 -0.036 0.000 0.996 107 L CA -0.412 54.410 54.840 -0.029 0.000 0.831 107 L CB 1.644 43.684 42.059 -0.032 0.000 1.232 107 L HN 0.629 nan 8.230 nan 0.000 0.413 108 M N 6.205 125.793 119.600 -0.020 0.000 2.216 108 M HA 0.523 5.004 4.480 0.003 0.000 0.356 108 M C -0.268 176.027 176.300 -0.010 0.000 1.205 108 M CA 0.199 55.490 55.300 -0.015 0.000 1.122 108 M CB 1.246 33.845 32.600 -0.003 0.000 1.571 108 M HN 0.714 nan 8.290 nan 0.000 0.464 109 M N 1.203 120.802 119.600 -0.003 0.000 3.223 109 M HA 0.450 4.932 4.480 0.003 0.000 0.282 109 M C 0.351 176.675 176.300 0.040 0.000 1.346 109 M CA -0.946 54.361 55.300 0.012 0.000 0.789 109 M CB 1.324 33.917 32.600 -0.011 0.000 1.724 109 M HN 0.405 nan 8.290 nan 0.000 0.447 110 N N 0.379 119.105 118.700 0.044 0.000 2.426 110 N HA 0.086 4.828 4.740 0.003 0.000 0.205 110 N C 0.561 176.085 175.510 0.023 0.000 1.040 110 N CA 1.322 54.408 53.050 0.060 0.000 0.990 110 N CB -0.043 38.476 38.487 0.053 0.000 1.215 110 N HN 0.837 nan 8.380 nan 0.000 0.491 111 T N -2.278 112.274 114.554 -0.002 0.000 2.912 111 T HA 0.503 4.855 4.350 0.003 0.000 0.280 111 T C 1.293 175.976 174.700 -0.029 0.000 0.989 111 T CA -0.449 61.640 62.100 -0.019 0.000 0.995 111 T CB 1.712 70.565 68.868 -0.025 0.000 1.077 111 T HN 0.164 nan 8.240 nan 0.000 0.531 112 G N -0.368 108.409 108.800 -0.038 0.000 2.464 112 G HA2 0.198 4.160 3.960 0.003 0.000 0.217 112 G HA3 0.198 4.160 3.960 0.003 0.000 0.217 112 G C 1.634 176.501 174.900 -0.055 0.000 1.138 112 G CA 0.511 45.582 45.100 -0.050 0.000 0.793 112 G HN 1.031 nan 8.290 nan 0.000 0.539 113 A N 1.212 124.004 122.820 -0.048 0.000 1.898 113 A HA 0.010 4.332 4.320 0.003 0.000 0.216 113 A C 2.096 179.647 177.584 -0.055 0.000 1.181 113 A CA 1.729 53.740 52.037 -0.043 0.000 0.620 113 A CB -0.347 18.637 19.000 -0.027 0.000 0.819 113 A HN 0.419 nan 8.150 nan 0.000 0.442 114 E N -0.075 120.099 120.200 -0.043 0.000 2.118 114 E HA -0.183 4.169 4.350 0.003 0.000 0.195 114 E C 2.304 178.858 176.600 -0.076 0.000 0.992 114 E CA 0.996 57.370 56.400 -0.044 0.000 0.804 114 E CB -0.321 29.364 29.700 -0.024 0.000 0.741 114 E HN 0.636 nan 8.360 nan 0.000 0.458 115 A N 1.158 123.928 122.820 -0.084 0.000 1.858 115 A HA -0.197 4.125 4.320 0.003 0.000 0.216 115 A C 2.397 179.871 177.584 -0.183 0.000 1.190 115 A CA 1.811 53.781 52.037 -0.111 0.000 0.617 115 A CB -0.540 18.402 19.000 -0.097 0.000 0.827 115 A HN 0.136 nan 8.150 nan 0.000 0.443 116 S N -0.117 115.458 115.700 -0.208 0.000 2.368 116 S HA -0.138 4.334 4.470 0.003 0.000 0.225 116 S C 1.914 176.034 174.600 -0.801 0.000 1.030 116 S CA 1.339 59.285 58.200 -0.424 0.000 0.999 116 S CB -0.323 62.749 63.200 -0.213 0.000 0.844 116 S HN 0.599 nan 8.310 nan 0.000 0.459 117 E N 1.222 121.179 120.200 -0.405 0.000 2.038 117 E HA -0.111 4.241 4.350 0.003 0.000 0.195 117 E C 2.310 178.803 176.600 -0.179 0.000 1.000 117 E CA 1.405 57.668 56.400 -0.228 0.000 0.803 117 E CB -1.073 28.608 29.700 -0.032 0.000 0.750 117 E HN 0.426 nan 8.360 nan 0.000 0.448 118 T N 1.637 116.109 114.554 -0.138 0.000 2.759 118 T HA -0.131 4.220 4.350 0.003 0.000 0.269 118 T C 1.954 176.605 174.700 -0.082 0.000 1.042 118 T CA 1.553 63.610 62.100 -0.072 0.000 1.140 118 T CB -0.277 68.555 68.868 -0.061 0.000 0.864 118 T HN 0.310 nan 8.240 nan 0.000 0.455 119 A N 0.827 123.539 122.820 -0.180 0.000 1.908 119 A HA -0.121 4.201 4.320 0.003 0.000 0.218 119 A C 2.029 179.616 177.584 0.005 0.000 1.181 119 A CA 1.556 53.512 52.037 -0.134 0.000 0.627 119 A CB -1.000 17.881 19.000 -0.198 0.000 0.818 119 A HN 0.533 nan 8.150 nan 0.000 0.445 120 Y N 0.242 120.580 120.300 0.063 0.000 2.097 120 Y HA -0.182 4.369 4.550 0.001 0.000 0.282 120 Y C 2.338 178.271 175.900 0.055 0.000 1.152 120 Y CA 1.071 59.220 58.100 0.081 0.000 1.136 120 Y CB -0.978 37.582 38.460 0.167 0.000 0.975 120 Y HN 0.249 nan 8.280 nan 0.000 0.498 121 K N -0.189 120.327 120.400 0.193 0.000 2.034 121 K HA -0.254 4.068 4.320 0.003 0.000 0.214 121 K C 2.087 178.757 176.600 0.116 0.000 1.051 121 K CA 1.848 58.210 56.287 0.125 0.000 0.931 121 K CB -0.860 31.691 32.500 0.085 0.000 0.715 121 K HN 0.163 nan 8.250 nan 0.000 0.446 122 L N 1.524 122.805 121.223 0.095 0.000 1.956 122 L HA -0.295 4.047 4.340 0.003 0.000 0.216 122 L C 2.431 179.397 176.870 0.159 0.000 1.073 122 L CA 1.882 56.783 54.840 0.102 0.000 0.762 122 L CB -0.876 41.209 42.059 0.045 0.000 0.889 122 L HN 0.298 nan 8.230 nan 0.000 0.433 123 C N -0.271 119.110 119.300 0.136 0.000 2.376 123 C HA -0.231 4.231 4.460 0.003 0.000 0.275 123 C C 2.745 177.887 174.990 0.254 0.000 1.200 123 C CA 1.301 60.423 59.018 0.173 0.000 1.756 123 C CB -1.359 26.457 27.740 0.127 0.000 2.050 123 C HN 0.514 nan 8.230 nan 0.000 0.460 124 R N 0.674 121.280 120.500 0.176 0.000 2.105 124 R HA -0.172 4.169 4.340 0.003 0.000 0.239 124 R C 2.236 178.650 176.300 0.190 0.000 1.135 124 R CA 1.540 57.729 56.100 0.149 0.000 0.967 124 R CB -0.365 29.981 30.300 0.077 0.000 0.861 124 R HN 0.595 nan 8.270 nan 0.000 0.442 125 K N -0.187 120.332 120.400 0.198 0.000 2.116 125 K HA -0.157 4.165 4.320 0.003 0.000 0.203 125 K C 1.841 178.592 176.600 0.251 0.000 1.052 125 K CA 0.887 57.291 56.287 0.195 0.000 0.952 125 K CB -0.132 32.456 32.500 0.148 0.000 0.729 125 K HN 0.175 nan 8.250 nan 0.000 0.446 126 W N 0.989 122.343 121.300 0.091 0.000 2.355 126 W HA -0.099 4.562 4.660 0.002 0.000 0.309 126 W C 1.714 178.280 176.519 0.078 0.000 1.206 126 W CA 2.132 59.523 57.345 0.078 0.000 1.284 126 W CB -0.731 28.768 29.460 0.064 0.000 1.145 126 W HN 0.134 nan 8.180 nan 0.000 0.502 127 G N -0.325 108.680 108.800 0.343 0.000 2.513 127 G HA2 -0.429 3.533 3.960 0.003 0.000 0.219 127 G HA3 -0.429 3.533 3.960 0.003 0.000 0.219 127 G C 1.342 176.200 174.900 -0.069 0.000 1.160 127 G CA 1.412 46.577 45.100 0.108 0.000 0.767 127 G HN 0.479 nan 8.290 nan 0.000 0.571 128 Y N 1.093 121.346 120.300 -0.078 0.000 2.153 128 Y HA 0.030 4.582 4.550 0.004 0.000 0.289 128 Y C 2.846 178.655 175.900 -0.151 0.000 1.127 128 Y CA 2.011 60.056 58.100 -0.091 0.000 1.131 128 Y CB -0.115 38.323 38.460 -0.037 0.000 0.995 128 Y HN 0.263 nan 8.280 nan 0.000 0.505 129 E N -0.785 119.343 120.200 -0.119 0.000 2.077 129 E HA -0.153 4.199 4.350 0.003 0.000 0.193 129 E C 2.106 178.482 176.600 -0.375 0.000 0.989 129 E CA 1.608 57.881 56.400 -0.212 0.000 0.800 129 E CB -0.100 29.576 29.700 -0.040 0.000 0.746 129 E HN 0.366 nan 8.360 nan 0.000 0.452 130 V N 0.670 120.233 119.914 -0.584 0.000 2.543 130 V HA -0.076 4.046 4.120 0.003 0.000 0.232 130 V C 2.045 177.797 176.094 -0.570 0.000 1.087 130 V CA 0.844 62.744 62.300 -0.665 0.000 1.113 130 V CB -0.205 30.942 31.823 -1.127 0.000 0.779 130 V HN 0.024 nan 8.190 nan 0.000 0.495 131 K N -0.149 119.818 120.400 -0.722 0.000 2.574 131 K HA -0.096 4.226 4.320 0.003 0.000 0.193 131 K C 0.754 177.192 176.600 -0.270 0.000 1.035 131 K CA 0.341 56.386 56.287 -0.403 0.000 0.982 131 K CB 0.088 32.394 32.500 -0.324 0.000 0.795 131 K HN 0.173 nan 8.250 nan 0.000 0.491 132 K N -0.162 120.036 120.400 -0.337 0.000 3.529 132 K HA -0.198 4.124 4.320 0.003 0.000 0.313 132 K C -0.238 176.248 176.600 -0.190 0.000 1.316 132 K CA 0.842 56.935 56.287 -0.323 0.000 0.988 132 K CB -1.728 30.630 32.500 -0.237 0.000 1.252 132 K HN 0.293 nan 8.250 nan 0.000 0.438 133 I N 2.637 123.153 120.570 -0.091 0.000 2.710 133 I HA -0.019 4.153 4.170 0.003 0.000 0.286 133 I C -1.823 174.392 176.117 0.163 0.000 1.181 133 I CA -1.525 59.791 61.300 0.027 0.000 1.430 133 I CB 0.003 38.030 38.000 0.046 0.000 1.367 133 I HN -0.140 nan 8.210 nan 0.000 0.577 134 P HA 0.054 nan 4.420 nan 0.000 0.269 134 P C 0.488 177.858 177.300 0.116 0.000 1.252 134 P CA -0.016 63.208 63.100 0.207 0.000 0.780 134 P CB 0.656 32.420 31.700 0.108 0.000 0.829 135 E N 4.142 124.398 120.200 0.094 0.000 2.108 135 E HA -0.345 4.006 4.350 0.003 0.000 0.203 135 E C 1.276 177.867 176.600 -0.015 0.000 1.022 135 E CA 1.619 58.029 56.400 0.017 0.000 0.823 135 E CB -0.206 29.437 29.700 -0.095 0.000 0.744 135 E HN 0.310 nan 8.360 nan 0.000 0.456 136 N N -0.101 118.578 118.700 -0.036 0.000 2.247 136 N HA -0.153 4.588 4.740 0.003 0.000 0.189 136 N C 1.113 176.613 175.510 -0.016 0.000 1.009 136 N CA 1.613 54.647 53.050 -0.028 0.000 0.872 136 N CB -0.134 38.338 38.487 -0.026 0.000 0.980 136 N HN 0.235 nan 8.380 nan 0.000 0.436 137 S N -1.980 113.717 115.700 -0.005 0.000 2.941 137 S HA 0.570 5.042 4.470 0.003 0.000 0.251 137 S C 0.076 174.669 174.600 -0.012 0.000 1.029 137 S CA -0.780 57.415 58.200 -0.008 0.000 1.062 137 S CB 0.435 63.640 63.200 0.008 0.000 0.977 137 S HN 0.286 nan 8.310 nan 0.000 0.552 138 A N 1.916 124.727 122.820 -0.015 0.000 2.354 138 A HA 0.618 4.940 4.320 0.003 0.000 0.269 138 A C 0.044 177.579 177.584 -0.082 0.000 1.109 138 A CA -0.360 51.672 52.037 -0.009 0.000 0.800 138 A CB 0.427 19.448 19.000 0.035 0.000 1.045 138 A HN 0.522 nan 8.150 nan 0.000 0.489 139 K N 1.980 122.337 120.400 -0.072 0.000 2.244 139 K HA 0.566 4.888 4.320 0.003 0.000 0.260 139 K C -1.206 175.305 176.600 -0.148 0.000 0.951 139 K CA -0.112 56.088 56.287 -0.145 0.000 0.826 139 K CB 1.886 34.338 32.500 -0.080 0.000 1.108 139 K HN 0.640 nan 8.250 nan 0.000 0.433 140 I N 4.334 124.711 120.570 -0.322 0.000 2.336 140 I HA 0.318 4.490 4.170 0.003 0.000 0.292 140 I C -0.005 176.100 176.117 -0.020 0.000 0.991 140 I CA -0.819 60.369 61.300 -0.188 0.000 1.227 140 I CB 1.135 38.946 38.000 -0.316 0.000 1.366 140 I HN 0.396 nan 8.210 nan 0.000 0.466 141 I N 6.812 127.456 120.570 0.124 0.000 2.396 141 I HA 0.370 4.541 4.170 0.003 0.000 0.292 141 I C -0.195 176.113 176.117 0.319 0.000 0.999 141 I CA -0.590 60.841 61.300 0.218 0.000 1.310 141 I CB 1.525 39.647 38.000 0.204 0.000 1.404 141 I HN 0.342 nan 8.210 nan 0.000 0.496 142 V N 2.982 123.060 119.914 0.274 0.000 2.925 142 V HA 0.517 4.639 4.120 0.003 0.000 0.311 142 V C -0.193 176.076 176.094 0.293 0.000 1.104 142 V CA -0.949 61.468 62.300 0.196 0.000 0.954 142 V CB 1.192 33.037 31.823 0.035 0.000 1.022 142 V HN 0.833 nan 8.190 nan 0.000 0.427 143 C N 3.083 122.596 119.300 0.355 0.000 2.639 143 C HA 0.313 4.775 4.460 0.003 0.000 0.360 143 C C 2.034 177.189 174.990 0.276 0.000 1.351 143 C CA -0.136 59.105 59.018 0.372 0.000 2.408 143 C CB 0.010 28.054 27.740 0.506 0.000 2.517 143 C HN 1.070 nan 8.230 nan 0.000 0.696 144 N N 1.503 120.335 118.700 0.221 0.000 2.105 144 N HA -0.069 4.673 4.740 0.003 0.000 0.190 144 N C 1.224 176.809 175.510 0.125 0.000 1.066 144 N CA 1.240 54.382 53.050 0.154 0.000 0.861 144 N CB -0.557 38.005 38.487 0.125 0.000 1.048 144 N HN 0.613 nan 8.380 nan 0.000 0.442 145 N N 1.405 120.166 118.700 0.101 0.000 2.585 145 N HA -0.100 4.642 4.740 0.003 0.000 0.188 145 N C 1.018 176.562 175.510 0.057 0.000 1.102 145 N CA 0.490 53.594 53.050 0.090 0.000 0.920 145 N CB -0.270 38.279 38.487 0.103 0.000 0.963 145 N HN 0.349 nan 8.380 nan 0.000 0.447 146 N N -0.447 118.284 118.700 0.052 0.000 2.414 146 N HA 0.106 4.848 4.740 0.003 0.000 0.189 146 N C -0.058 175.377 175.510 -0.125 0.000 1.039 146 N CA 0.595 53.626 53.050 -0.032 0.000 0.889 146 N CB 0.177 38.696 38.487 0.054 0.000 1.085 146 N HN -0.091 nan 8.380 nan 0.000 0.442 170 F N 2.507 122.468 119.950 0.020 0.000 2.385 170 F HA 0.665 5.193 4.527 0.002 0.000 0.336 170 F C -0.700 175.125 175.800 0.041 0.000 1.100 170 F CA -0.651 57.368 58.000 0.033 0.000 1.116 170 F CB 1.627 40.647 39.000 0.033 0.000 1.166 170 F HN 0.154 nan 8.300 nan 0.000 0.511 171 V N 7.187 126.532 119.914 -0.948 0.000 2.668 171 V HA 0.510 4.632 4.120 0.003 0.000 0.304 171 V C -2.609 173.020 176.094 -0.775 0.000 1.071 171 V CA -2.424 59.461 62.300 -0.693 0.000 0.894 171 V CB 1.813 33.473 31.823 -0.273 0.000 1.008 171 V HN 0.705 nan 8.190 nan 0.000 0.425 172 P HA 0.110 nan 4.420 nan 0.000 0.257 172 P C 0.111 177.328 177.300 -0.137 0.000 1.162 172 P CA 0.935 63.926 63.100 -0.181 0.000 0.762 172 P CB 0.023 31.713 31.700 -0.016 0.000 0.753 173 N N 0.163 118.781 118.700 -0.138 0.000 2.741 173 N HA -0.212 4.530 4.740 0.003 0.000 0.251 173 N C -0.682 174.574 175.510 -0.423 0.000 1.112 173 N CA 1.110 54.028 53.050 -0.219 0.000 0.750 173 N CB -1.858 36.482 38.487 -0.246 0.000 1.119 173 N HN 0.371 nan 8.380 nan 0.000 0.561 174 F N 0.560 120.396 119.950 -0.190 0.000 2.458 174 F HA 0.536 5.064 4.527 0.002 0.000 0.336 174 F C 0.654 176.392 175.800 -0.102 0.000 1.114 174 F CA -0.685 57.212 58.000 -0.170 0.000 0.987 174 F CB 1.280 40.142 39.000 -0.230 0.000 1.130 174 F HN -0.189 nan 8.300 nan 0.000 0.458 175 L N 4.613 125.912 121.223 0.126 0.000 2.319 175 L HA 0.440 4.782 4.340 0.003 0.000 0.281 175 L C -0.354 176.592 176.870 0.126 0.000 1.005 175 L CA -0.768 54.131 54.840 0.098 0.000 0.828 175 L CB 1.501 43.590 42.059 0.049 0.000 1.227 175 L HN 0.523 nan 8.230 nan 0.000 0.415 176 K N 2.971 123.442 120.400 0.119 0.000 2.205 176 K HA 0.609 4.931 4.320 0.003 0.000 0.279 176 K C -0.555 176.109 176.600 0.107 0.000 1.027 176 K CA -0.391 55.972 56.287 0.128 0.000 0.932 176 K CB 1.993 34.563 32.500 0.116 0.000 1.032 176 K HN 0.444 nan 8.250 nan 0.000 0.466 177 V N 0.402 120.394 119.914 0.130 0.000 3.078 177 V HA 0.550 4.672 4.120 0.003 0.000 0.311 177 V C -2.880 173.293 176.094 0.132 0.000 1.138 177 V CA -2.972 59.382 62.300 0.091 0.000 1.007 177 V CB 1.802 33.642 31.823 0.028 0.000 1.045 177 V HN 0.535 nan 8.190 nan 0.000 0.432 178 P HA 0.171 nan 4.420 nan 0.000 0.268 178 P C -1.079 176.306 177.300 0.142 0.000 1.205 178 P CA 0.323 63.484 63.100 0.102 0.000 0.771 178 P CB -0.012 31.710 31.700 0.037 0.000 0.858 179 Y N 2.659 122.976 120.300 0.029 0.000 2.457 179 Y HA 0.028 4.580 4.550 0.003 0.000 0.341 179 Y C 1.269 176.999 175.900 -0.283 0.000 1.240 179 Y CA 0.669 58.755 58.100 -0.024 0.000 1.437 179 Y CB -0.021 38.449 38.460 0.017 0.000 1.328 179 Y HN 0.510 nan 8.280 nan 0.000 0.588 180 D N 2.930 122.456 120.400 -1.457 0.000 2.689 180 D HA -0.237 4.405 4.640 0.003 0.000 0.237 180 D C -1.470 174.383 176.300 -0.745 0.000 1.148 180 D CA 1.262 54.210 54.000 -1.753 0.000 0.656 180 D CB -1.086 39.137 40.800 -0.962 0.000 1.050 180 D HN 0.604 nan 8.370 nan 0.000 0.426 181 D N 0.394 120.578 120.400 -0.360 0.000 2.336 181 D HA 0.185 4.827 4.640 0.003 0.000 0.248 181 D C 1.446 177.760 176.300 0.022 0.000 1.326 181 D CA -0.544 53.399 54.000 -0.096 0.000 0.973 181 D CB 0.361 41.115 40.800 -0.077 0.000 1.255 181 D HN 0.161 nan 8.370 nan 0.000 0.558 182 L N 2.141 123.384 121.223 0.033 0.000 2.109 182 L HA -0.054 4.287 4.340 0.003 0.000 0.207 182 L C 2.088 178.911 176.870 -0.079 0.000 1.086 182 L CA 0.880 55.701 54.840 -0.032 0.000 0.760 182 L CB -0.007 42.031 42.059 -0.036 0.000 0.910 182 L HN 0.386 nan 8.230 nan 0.000 0.437 183 E N 0.563 120.728 120.200 -0.059 0.000 2.051 183 E HA -0.223 4.129 4.350 0.003 0.000 0.192 183 E C 2.321 178.871 176.600 -0.082 0.000 0.991 183 E CA 1.268 57.630 56.400 -0.062 0.000 0.799 183 E CB -0.237 29.436 29.700 -0.044 0.000 0.748 183 E HN 0.497 nan 8.360 nan 0.000 0.449 184 A N 1.488 124.262 122.820 -0.078 0.000 1.898 184 A HA -0.148 4.174 4.320 0.003 0.000 0.216 184 A C 2.211 179.711 177.584 -0.140 0.000 1.181 184 A CA 1.005 52.991 52.037 -0.085 0.000 0.620 184 A CB -0.543 18.424 19.000 -0.055 0.000 0.819 184 A HN 0.216 nan 8.150 nan 0.000 0.442 185 L N 0.289 121.401 121.223 -0.186 0.000 2.012 185 L HA -0.183 4.159 4.340 0.003 0.000 0.210 185 L C 2.270 178.938 176.870 -0.338 0.000 1.073 185 L CA 2.840 57.481 54.840 -0.332 0.000 0.748 185 L CB -0.766 41.028 42.059 -0.443 0.000 0.891 185 L HN 0.609 nan 8.230 nan 0.000 0.431 186 E N -0.572 119.466 120.200 -0.271 0.000 2.110 186 E HA -0.300 4.052 4.350 0.003 0.000 0.193 186 E C 2.286 178.687 176.600 -0.331 0.000 0.988 186 E CA 1.395 57.610 56.400 -0.308 0.000 0.804 186 E CB -0.182 29.424 29.700 -0.156 0.000 0.745 186 E HN 0.521 nan 8.360 nan 0.000 0.458 187 K N 0.018 120.291 120.400 -0.211 0.000 2.097 187 K HA -0.182 4.140 4.320 0.003 0.000 0.206 187 K C 1.847 178.339 176.600 -0.181 0.000 1.049 187 K CA 1.508 57.699 56.287 -0.160 0.000 0.933 187 K CB 0.137 32.576 32.500 -0.101 0.000 0.717 187 K HN 0.089 nan 8.250 nan 0.000 0.442 188 E N 0.634 120.711 120.200 -0.204 0.000 2.122 188 E HA -0.080 4.272 4.350 0.003 0.000 0.190 188 E C 2.033 178.494 176.600 -0.231 0.000 0.977 188 E CA 0.519 56.814 56.400 -0.175 0.000 0.820 188 E CB -0.070 29.543 29.700 -0.145 0.000 0.770 188 E HN 0.341 nan 8.360 nan 0.000 0.462 189 L N 1.382 122.379 121.223 -0.376 0.000 2.261 189 L HA -0.203 4.139 4.340 0.003 0.000 0.216 189 L C 2.382 178.946 176.870 -0.509 0.000 1.114 189 L CA 0.920 55.467 54.840 -0.488 0.000 0.777 189 L CB -0.338 41.263 42.059 -0.764 0.000 0.910 189 L HN 0.105 nan 8.230 nan 0.000 0.440 190 Q N -0.626 118.907 119.800 -0.444 0.000 2.291 190 Q HA -0.130 4.212 4.340 0.003 0.000 0.205 190 Q C 0.572 176.547 176.000 -0.041 0.000 0.970 190 Q CA 0.489 56.184 55.803 -0.179 0.000 0.876 190 Q CB -0.354 28.322 28.738 -0.105 0.000 0.935 190 Q HN 0.396 nan 8.270 nan 0.000 0.455 191 D N 1.966 122.327 120.400 -0.066 0.000 2.412 191 D HA -0.017 4.625 4.640 0.003 0.000 0.257 191 D C -1.488 174.821 176.300 0.015 0.000 1.217 191 D CA -1.674 52.315 54.000 -0.018 0.000 0.897 191 D CB 1.160 41.944 40.800 -0.027 0.000 1.132 191 D HN 0.002 nan 8.370 nan 0.000 0.493 192 P HA -0.085 nan 4.420 nan 0.000 0.226 192 P C 0.393 177.719 177.300 0.044 0.000 1.153 192 P CA 0.507 63.637 63.100 0.050 0.000 0.777 192 P CB 0.490 32.212 31.700 0.037 0.000 0.794 193 N N -0.618 118.101 118.700 0.032 0.000 2.336 193 N HA 0.039 4.781 4.740 0.003 0.000 0.189 193 N C 0.186 175.719 175.510 0.038 0.000 1.113 193 N CA 0.049 53.117 53.050 0.031 0.000 0.858 193 N CB -0.163 38.335 38.487 0.019 0.000 0.970 193 N HN 0.012 nan 8.380 nan 0.000 0.471 194 V N 1.276 121.216 119.914 0.043 0.000 2.614 194 V HA 0.004 4.125 4.120 0.003 0.000 0.291 194 V C 1.436 177.606 176.094 0.127 0.000 1.049 194 V CA -0.223 62.109 62.300 0.053 0.000 1.038 194 V CB 1.169 33.009 31.823 0.028 0.000 0.980 194 V HN 0.443 nan 8.190 nan 0.000 0.481 195 C N 2.188 121.579 119.300 0.152 0.000 3.403 195 C HA 0.826 5.288 4.460 0.003 0.000 0.317 195 C C 0.620 175.753 174.990 0.238 0.000 1.346 195 C CA 0.034 59.230 59.018 0.296 0.000 1.743 195 C CB -0.799 27.131 27.740 0.317 0.000 2.308 195 C HN 1.083 nan 8.230 nan 0.000 0.675 196 A N 0.158 123.069 122.820 0.152 0.000 2.594 196 A HA 0.613 4.935 4.320 0.003 0.000 0.296 196 A C -1.780 175.934 177.584 0.217 0.000 1.056 196 A CA -0.093 52.025 52.037 0.135 0.000 0.693 196 A CB 0.513 19.562 19.000 0.083 0.000 1.278 196 A HN 0.625 nan 8.150 nan 0.000 0.408 197 F N 2.706 122.694 119.950 0.063 0.000 2.427 197 F HA 0.747 5.276 4.527 0.003 0.000 0.348 197 F C -0.951 174.924 175.800 0.125 0.000 1.125 197 F CA -1.569 56.475 58.000 0.072 0.000 0.989 197 F CB 0.843 39.871 39.000 0.047 0.000 1.165 197 F HN 0.422 nan 8.300 nan 0.000 0.442 198 I N 7.599 128.058 120.570 -0.186 0.000 2.330 198 I HA 0.527 4.699 4.170 0.003 0.000 0.289 198 I C -0.931 174.876 176.117 -0.516 0.000 1.001 198 I CA -0.994 60.120 61.300 -0.310 0.000 1.193 198 I CB 1.562 39.432 38.000 -0.217 0.000 1.345 198 I HN 0.419 nan 8.210 nan 0.000 0.461 199 V N 6.272 125.974 119.914 -0.352 0.000 2.971 199 V HA 0.391 4.513 4.120 0.003 0.000 0.309 199 V C -0.864 175.389 176.094 0.266 0.000 1.130 199 V CA -0.372 61.869 62.300 -0.099 0.000 0.964 199 V CB 2.538 34.136 31.823 -0.376 0.000 1.029 199 V HN 0.798 nan 8.190 nan 0.000 0.427 200 E N 5.880 126.331 120.200 0.418 0.000 2.227 200 E HA 0.398 4.750 4.350 0.003 0.000 0.282 200 E C -1.907 175.023 176.600 0.549 0.000 1.015 200 E CA -1.960 54.663 56.400 0.372 0.000 0.823 200 E CB 2.139 31.997 29.700 0.263 0.000 1.081 200 E HN 0.542 nan 8.360 nan 0.000 0.396 201 P HA -0.129 nan 4.420 nan 0.000 0.219 201 P C -0.194 177.413 177.300 0.512 0.000 1.146 201 P CA 0.783 64.025 63.100 0.236 0.000 0.808 201 P CB 0.194 31.906 31.700 0.019 0.000 0.779 202 V N -1.814 118.321 119.914 0.367 0.000 2.777 202 V HA 0.280 4.402 4.120 0.003 0.000 0.306 202 V C -1.286 174.876 176.094 0.114 0.000 1.112 202 V CA -0.928 61.561 62.300 0.314 0.000 0.917 202 V CB 1.932 33.904 31.823 0.249 0.000 1.018 202 V HN -0.202 nan 8.190 nan 0.000 0.426 203 Q N 4.101 123.853 119.800 -0.081 0.000 2.263 203 Q HA 0.251 4.593 4.340 0.003 0.000 0.270 203 Q C 1.212 177.161 176.000 -0.085 0.000 1.104 203 Q CA 0.608 56.293 55.803 -0.197 0.000 0.909 203 Q CB 1.571 30.038 28.738 -0.451 0.000 1.214 203 Q HN 1.058 nan 8.270 nan 0.000 0.400 204 G N 2.510 111.269 108.800 -0.069 0.000 2.425 204 G HA2 -0.248 3.714 3.960 0.003 0.000 0.213 204 G HA3 -0.248 3.714 3.960 0.003 0.000 0.213 204 G C 1.200 176.043 174.900 -0.095 0.000 1.201 204 G CA 0.292 45.357 45.100 -0.057 0.000 0.799 204 G HN 0.538 nan 8.290 nan 0.000 0.534 205 E N 1.117 121.229 120.200 -0.146 0.000 2.153 205 E HA 0.036 4.388 4.350 0.003 0.000 0.194 205 E C 2.517 178.986 176.600 -0.218 0.000 0.988 205 E CA 1.135 57.420 56.400 -0.192 0.000 0.811 205 E CB -0.523 29.050 29.700 -0.212 0.000 0.746 205 E HN 0.286 nan 8.360 nan 0.000 0.466 206 A N -0.587 122.171 122.820 -0.104 0.000 2.248 206 A HA 0.260 4.581 4.320 0.003 0.000 0.210 206 A C 1.430 179.078 177.584 0.106 0.000 1.174 206 A CA 1.049 53.120 52.037 0.057 0.000 0.750 206 A CB -0.625 18.386 19.000 0.017 0.000 0.780 206 A HN 0.447 nan 8.150 nan 0.000 0.478 207 G N -1.600 107.182 108.800 -0.031 0.000 2.309 207 G HA2 0.090 4.052 3.960 0.003 0.000 0.183 207 G HA3 0.090 4.052 3.960 0.003 0.000 0.183 207 G C 0.257 175.179 174.900 0.037 0.000 1.063 207 G CA -0.226 44.890 45.100 0.026 0.000 0.768 207 G HN 1.428 nan 8.290 nan 0.000 0.490 208 V N -0.713 119.209 119.914 0.013 0.000 5.998 208 V HA -0.238 3.884 4.120 0.003 0.000 0.253 208 V C 0.552 176.677 176.094 0.051 0.000 0.630 208 V CA 1.025 63.345 62.300 0.033 0.000 0.750 208 V CB -1.490 30.360 31.823 0.044 0.000 0.744 208 V HN 0.766 nan 8.190 nan 0.000 0.481 209 I N 2.758 123.352 120.570 0.039 0.000 2.312 209 I HA 0.417 4.589 4.170 0.003 0.000 0.290 209 I C 0.409 176.641 176.117 0.191 0.000 1.008 209 I CA -0.576 60.775 61.300 0.086 0.000 1.226 209 I CB 1.297 39.325 38.000 0.046 0.000 1.371 209 I HN 0.206 nan 8.210 nan 0.000 0.468 210 V N 9.175 129.208 119.914 0.198 0.000 2.546 210 V HA 0.356 4.478 4.120 0.003 0.000 0.284 210 V C -1.868 174.381 176.094 0.257 0.000 1.050 210 V CA -1.159 61.289 62.300 0.247 0.000 0.981 210 V CB 1.133 33.057 31.823 0.168 0.000 0.990 210 V HN 0.630 nan 8.190 nan 0.000 0.474 211 P HA 0.304 nan 4.420 nan 0.000 0.282 211 P C -0.555 176.749 177.300 0.008 0.000 1.259 211 P CA -0.592 62.535 63.100 0.045 0.000 0.826 211 P CB 0.785 32.528 31.700 0.071 0.000 1.064 212 S N 0.275 115.927 115.700 -0.080 0.000 2.537 212 S HA 0.061 4.533 4.470 0.003 0.000 0.286 212 S C -0.035 174.548 174.600 -0.028 0.000 1.299 212 S CA -0.529 57.648 58.200 -0.037 0.000 1.067 212 S CB -0.530 62.635 63.200 -0.060 0.000 0.864 212 S HN 0.267 nan 8.310 nan 0.000 0.494 213 D N 2.671 123.078 120.400 0.011 0.000 2.368 213 D HA 0.237 4.878 4.640 0.003 0.000 0.268 213 D C 1.190 177.502 176.300 0.021 0.000 1.298 213 D CA 1.206 55.223 54.000 0.027 0.000 0.938 213 D CB 0.468 41.330 40.800 0.103 0.000 1.101 213 D HN 0.882 nan 8.370 nan 0.000 0.509 214 S N 1.548 117.249 115.700 0.001 0.000 2.501 214 S HA -0.228 4.244 4.470 0.003 0.000 0.215 214 S C 1.166 175.761 174.600 -0.008 0.000 0.766 214 S CA -0.246 57.961 58.200 0.011 0.000 0.991 214 S CB -1.345 61.861 63.200 0.011 0.000 0.895 214 S HN 0.303 nan 8.310 nan 0.000 0.574 215 Y N 2.403 122.582 120.300 -0.202 0.000 2.070 215 Y HA 0.155 4.707 4.550 0.003 0.000 0.280 215 Y C 1.796 177.477 175.900 -0.366 0.000 1.148 215 Y CA 2.071 59.975 58.100 -0.326 0.000 1.125 215 Y CB -0.887 37.296 38.460 -0.463 0.000 0.975 215 Y HN 0.394 nan 8.280 nan 0.000 0.492 216 F N -0.059 119.703 119.950 -0.314 0.000 2.134 216 F HA -0.117 4.411 4.527 0.003 0.000 0.299 216 F C -0.451 175.238 175.800 -0.185 0.000 1.097 216 F CA 1.660 59.484 58.000 -0.294 0.000 1.264 216 F CB -1.862 37.123 39.000 -0.025 0.000 1.001 216 F HN 0.148 nan 8.300 nan 0.000 0.479 217 P HA -0.160 nan 4.420 nan 0.000 0.216 217 P C 1.812 179.075 177.300 -0.061 0.000 1.153 217 P CA 2.116 65.241 63.100 0.042 0.000 0.858 217 P CB -0.399 31.333 31.700 0.053 0.000 0.789 218 G N -0.477 108.243 108.800 -0.134 0.000 2.418 218 G HA2 -0.227 3.734 3.960 0.003 0.000 0.217 218 G HA3 -0.227 3.734 3.960 0.003 0.000 0.217 218 G C 1.650 176.390 174.900 -0.267 0.000 1.158 218 G CA 0.730 45.728 45.100 -0.170 0.000 0.771 218 G HN 0.144 nan 8.290 nan 0.000 0.545 219 V N 1.669 121.301 119.914 -0.471 0.000 2.287 219 V HA -0.196 3.926 4.120 0.003 0.000 0.248 219 V C 3.346 179.166 176.094 -0.456 0.000 1.053 219 V CA 2.189 64.138 62.300 -0.584 0.000 1.027 219 V CB -0.972 30.307 31.823 -0.906 0.000 0.646 219 V HN 0.490 nan 8.190 nan 0.000 0.447 220 A N -0.316 122.290 122.820 -0.356 0.000 1.877 220 A HA -0.217 4.104 4.320 0.003 0.000 0.216 220 A C 2.477 180.034 177.584 -0.046 0.000 1.186 220 A CA 2.334 54.282 52.037 -0.148 0.000 0.620 220 A CB -0.815 18.233 19.000 0.079 0.000 0.822 220 A HN 0.528 nan 8.150 nan 0.000 0.443 221 S N 0.113 115.784 115.700 -0.048 0.000 2.359 221 S HA -0.184 4.288 4.470 0.003 0.000 0.222 221 S C 1.875 176.471 174.600 -0.006 0.000 1.038 221 S CA 1.627 59.816 58.200 -0.019 0.000 1.051 221 S CB -0.683 62.501 63.200 -0.026 0.000 0.944 221 S HN 0.477 nan 8.310 nan 0.000 0.433 222 L N 0.773 121.978 121.223 -0.029 0.000 2.021 222 L HA -0.253 4.088 4.340 0.003 0.000 0.215 222 L C 2.714 179.662 176.870 0.131 0.000 1.074 222 L CA 1.278 56.150 54.840 0.053 0.000 0.760 222 L CB -0.723 41.297 42.059 -0.064 0.000 0.889 222 L HN 0.449 nan 8.230 nan 0.000 0.433 223 C N -0.843 118.475 119.300 0.031 0.000 2.453 223 C HA -0.167 4.295 4.460 0.003 0.000 0.277 223 C C 2.814 177.881 174.990 0.127 0.000 1.262 223 C CA 0.592 59.669 59.018 0.097 0.000 1.718 223 C CB -0.664 27.130 27.740 0.089 0.000 2.031 223 C HN 0.427 nan 8.230 nan 0.000 0.480 224 K N 1.048 121.502 120.400 0.090 0.000 2.074 224 K HA -0.238 4.083 4.320 0.003 0.000 0.209 224 K C 2.262 178.892 176.600 0.050 0.000 1.048 224 K CA 1.599 57.934 56.287 0.079 0.000 0.926 224 K CB -0.205 32.329 32.500 0.057 0.000 0.713 224 K HN 0.456 nan 8.250 nan 0.000 0.444 225 K N -0.230 120.178 120.400 0.013 0.000 2.025 225 K HA -0.145 4.177 4.320 0.003 0.000 0.207 225 K C 1.425 177.897 176.600 -0.213 0.000 1.049 225 K CA 1.431 57.643 56.287 -0.124 0.000 0.933 225 K CB -0.063 32.307 32.500 -0.216 0.000 0.714 225 K HN 0.180 nan 8.250 nan 0.000 0.438 226 Y N 1.100 121.411 120.300 0.019 0.000 2.502 226 Y HA 0.039 4.591 4.550 0.003 0.000 0.295 226 Y C 0.206 176.152 175.900 0.078 0.000 1.193 226 Y CA 0.234 58.353 58.100 0.032 0.000 1.295 226 Y CB -0.404 38.062 38.460 0.010 0.000 1.059 226 Y HN 0.298 nan 8.280 nan 0.000 0.514 227 N N 0.415 119.225 118.700 0.184 0.000 2.696 227 N HA -0.178 4.564 4.740 0.003 0.000 0.256 227 N C -1.854 173.863 175.510 0.345 0.000 1.031 227 N CA 0.420 53.611 53.050 0.236 0.000 0.730 227 N CB -1.140 37.462 38.487 0.192 0.000 0.894 227 N HN 0.041 nan 8.380 nan 0.000 0.544 228 V N 2.083 122.156 119.914 0.264 0.000 2.638 228 V HA 0.382 4.503 4.120 0.003 0.000 0.306 228 V C 0.591 176.731 176.094 0.077 0.000 1.052 228 V CA -0.934 61.499 62.300 0.222 0.000 0.885 228 V CB 1.925 33.866 31.823 0.196 0.000 0.999 228 V HN 0.238 nan 8.190 nan 0.000 0.424 229 L N 5.019 126.155 121.223 -0.145 0.000 2.534 229 L HA 0.142 4.484 4.340 0.003 0.000 0.271 229 L C -0.273 176.646 176.870 0.082 0.000 1.178 229 L CA 0.242 54.945 54.840 -0.228 0.000 0.907 229 L CB -0.037 41.738 42.059 -0.474 0.000 1.164 229 L HN 0.587 nan 8.230 nan 0.000 0.482 230 F N 5.886 125.812 119.950 -0.039 0.000 2.368 230 F HA 0.386 4.914 4.527 0.003 0.000 0.362 230 F C -0.323 175.465 175.800 -0.020 0.000 1.137 230 F CA -1.044 56.978 58.000 0.038 0.000 1.161 230 F CB 0.540 39.595 39.000 0.091 0.000 1.265 230 F HN -0.002 nan 8.300 nan 0.000 0.530 231 V N 6.309 126.248 119.914 0.042 0.000 2.394 231 V HA 0.689 4.811 4.120 0.003 0.000 0.282 231 V C 0.165 176.127 176.094 -0.220 0.000 1.031 231 V CA -0.728 61.462 62.300 -0.185 0.000 0.881 231 V CB 0.884 32.642 31.823 -0.108 0.000 0.982 231 V HN 0.929 nan 8.190 nan 0.000 0.451 232 A N 3.182 125.798 122.820 -0.341 0.000 2.271 232 A HA 0.540 4.862 4.320 0.003 0.000 0.317 232 A C -0.274 177.238 177.584 -0.121 0.000 1.245 232 A CA -0.477 51.440 52.037 -0.200 0.000 0.857 232 A CB 0.595 19.412 19.000 -0.305 0.000 1.175 232 A HN 0.768 nan 8.150 nan 0.000 0.512 233 D N 2.592 122.991 120.400 -0.002 0.000 2.374 233 D HA 0.117 4.758 4.640 0.003 0.000 0.240 233 D C 0.132 176.442 176.300 0.018 0.000 1.229 233 D CA 0.226 54.250 54.000 0.040 0.000 0.895 233 D CB 0.559 41.493 40.800 0.223 0.000 1.046 233 D HN 0.535 nan 8.370 nan 0.000 0.498 234 E N 2.988 123.156 120.200 -0.054 0.000 2.496 234 E HA 0.058 4.410 4.350 0.003 0.000 0.202 234 E C 1.416 177.983 176.600 -0.055 0.000 1.021 234 E CA -0.097 56.270 56.400 -0.056 0.000 1.015 234 E CB 1.002 30.640 29.700 -0.104 0.000 1.102 234 E HN 0.333 nan 8.360 nan 0.000 0.452 235 V N 1.046 120.935 119.914 -0.041 0.000 2.515 235 V HA -0.232 3.890 4.120 0.003 0.000 0.250 235 V C 2.126 178.201 176.094 -0.031 0.000 1.058 235 V CA 1.569 63.841 62.300 -0.045 0.000 1.064 235 V CB -0.139 31.658 31.823 -0.045 0.000 0.675 235 V HN 0.295 nan 8.190 nan 0.000 0.461 236 Q N -0.341 119.447 119.800 -0.020 0.000 2.390 236 Q HA 0.013 4.355 4.340 0.003 0.000 0.216 236 Q C 2.266 178.265 176.000 -0.001 0.000 0.916 236 Q CA 1.436 57.234 55.803 -0.009 0.000 0.911 236 Q CB -0.349 28.384 28.738 -0.009 0.000 1.035 236 Q HN 0.768 nan 8.270 nan 0.000 0.541 237 T N -1.709 112.849 114.554 0.006 0.000 3.081 237 T HA 0.212 4.564 4.350 0.003 0.000 0.255 237 T C 1.067 175.770 174.700 0.004 0.000 1.113 237 T CA 0.392 62.504 62.100 0.020 0.000 1.082 237 T CB 0.042 68.937 68.868 0.045 0.000 0.939 237 T HN 0.167 nan 8.240 nan 0.000 0.506 238 G N 1.263 110.055 108.800 -0.013 0.000 2.525 238 G HA2 0.513 4.475 3.960 0.003 0.000 0.287 238 G HA3 0.513 4.475 3.960 0.003 0.000 0.287 238 G C -0.200 174.699 174.900 -0.001 0.000 1.350 238 G CA -1.206 43.886 45.100 -0.014 0.000 1.039 238 G HN 0.645 nan 8.290 nan 0.000 0.513 239 L N -0.420 120.820 121.223 0.028 0.000 3.895 239 L HA -0.266 4.075 4.340 0.003 0.000 0.511 239 L C 1.664 178.528 176.870 -0.009 0.000 1.222 239 L CA 0.472 55.330 54.840 0.031 0.000 0.739 239 L CB -1.958 40.122 42.059 0.035 0.000 1.425 239 L HN 1.747 nan 8.230 nan 0.000 0.817 240 G N -0.206 108.580 108.800 -0.024 0.000 2.320 240 G HA2 -0.423 3.539 3.960 0.003 0.000 0.242 240 G HA3 -0.423 3.539 3.960 0.003 0.000 0.242 240 G C 0.904 175.788 174.900 -0.026 0.000 1.033 240 G CA 0.776 45.856 45.100 -0.035 0.000 0.620 240 G HN 0.563 nan 8.290 nan 0.000 0.517 241 R N 1.468 121.955 120.500 -0.023 0.000 2.133 241 R HA -0.103 4.239 4.340 0.003 0.000 0.247 241 R C 2.605 178.907 176.300 0.003 0.000 1.151 241 R CA 3.284 59.370 56.100 -0.024 0.000 0.971 241 R CB -0.924 29.365 30.300 -0.018 0.000 0.866 241 R HN 0.892 nan 8.270 nan 0.000 0.447 242 T N -5.181 109.400 114.554 0.045 0.000 3.054 242 T HA 0.407 4.759 4.350 0.003 0.000 0.255 242 T C 1.142 175.966 174.700 0.206 0.000 1.035 242 T CA 0.289 62.457 62.100 0.114 0.000 0.941 242 T CB 0.864 69.832 68.868 0.166 0.000 1.026 242 T HN 0.398 nan 8.240 nan 0.000 0.533 243 G N 0.955 109.820 108.800 0.108 0.000 2.380 243 G HA2 -0.087 3.875 3.960 0.003 0.000 0.197 243 G HA3 -0.087 3.875 3.960 0.003 0.000 0.197 243 G C -0.143 174.739 174.900 -0.029 0.000 1.001 243 G CA -0.437 44.717 45.100 0.091 0.000 0.668 243 G HN 0.530 nan 8.290 nan 0.000 0.483 244 K N -0.043 120.280 120.400 -0.128 0.000 2.350 244 K HA 0.712 5.034 4.320 0.003 0.000 0.241 244 K C 1.285 177.784 176.600 -0.169 0.000 0.994 244 K CA -0.907 55.230 56.287 -0.250 0.000 0.839 244 K CB 1.446 33.659 32.500 -0.479 0.000 1.244 244 K HN 0.037 nan 8.250 nan 0.000 0.443 245 L N 0.355 121.460 121.223 -0.195 0.000 2.046 245 L HA -0.019 4.322 4.340 0.003 0.000 0.208 245 L C 0.457 177.342 176.870 0.024 0.000 1.077 245 L CA 1.322 56.117 54.840 -0.074 0.000 0.747 245 L CB -0.005 41.974 42.059 -0.133 0.000 0.896 245 L HN 0.253 nan 8.230 nan 0.000 0.432 246 L N -1.853 119.350 121.223 -0.032 0.000 2.333 246 L HA 0.164 4.506 4.340 0.003 0.000 0.280 246 L C 0.948 177.762 176.870 -0.093 0.000 1.004 246 L CA -0.611 54.222 54.840 -0.011 0.000 0.820 246 L CB 2.184 44.275 42.059 0.053 0.000 1.247 246 L HN 0.011 nan 8.230 nan 0.000 0.416 247 C N 0.976 120.225 119.300 -0.085 0.000 2.410 247 C HA -0.166 4.296 4.460 0.003 0.000 0.281 247 C C 2.646 177.483 174.990 -0.256 0.000 1.318 247 C CA 1.767 60.728 59.018 -0.094 0.000 1.776 247 C CB -0.741 26.998 27.740 -0.002 0.000 1.942 247 C HN 1.011 nan 8.230 nan 0.000 0.508 248 T N -3.167 111.267 114.554 -0.200 0.000 2.962 248 T HA -0.202 4.150 4.350 0.003 0.000 0.270 248 T C 1.508 176.125 174.700 -0.138 0.000 1.088 248 T CA 1.825 63.804 62.100 -0.201 0.000 1.127 248 T CB -0.869 67.947 68.868 -0.086 0.000 0.883 248 T HN 0.788 nan 8.240 nan 0.000 0.493 249 H N 0.846 119.785 119.070 -0.219 0.000 2.422 249 H HA -0.114 4.444 4.556 0.003 0.000 0.298 249 H C 2.251 177.446 175.328 -0.220 0.000 1.098 249 H CA 1.789 57.725 56.048 -0.186 0.000 1.315 249 H CB -0.307 29.328 29.762 -0.212 0.000 1.382 249 H HN 0.437 nan 8.280 nan 0.000 0.523 250 H N -0.834 118.082 119.070 -0.257 0.000 2.387 250 H HA -0.152 4.406 4.556 0.003 0.000 0.299 250 H C 0.832 176.021 175.328 -0.231 0.000 1.099 250 H CA 1.680 57.527 56.048 -0.335 0.000 1.315 250 H CB -0.230 29.181 29.762 -0.584 0.000 1.380 250 H HN 0.625 nan 8.280 nan 0.000 0.513 251 Y N -0.661 119.731 120.300 0.154 0.000 2.571 251 Y HA 0.273 4.825 4.550 0.003 0.000 0.275 251 Y C 1.517 177.466 175.900 0.082 0.000 1.179 251 Y CA -0.131 58.051 58.100 0.136 0.000 1.242 251 Y CB 0.367 38.948 38.460 0.201 0.000 1.126 251 Y HN 0.099 nan 8.280 nan 0.000 0.524 252 G N 1.868 110.711 108.800 0.073 0.000 2.393 252 G HA2 -0.196 3.766 3.960 0.003 0.000 0.299 252 G HA3 -0.196 3.766 3.960 0.003 0.000 0.299 252 G C -0.281 174.673 174.900 0.090 0.000 0.990 252 G CA 0.555 45.660 45.100 0.008 0.000 1.118 252 G HN 0.439 nan 8.290 nan 0.000 0.513 253 V N -3.196 116.804 119.914 0.142 0.000 2.876 253 V HA 0.879 5.001 4.120 0.003 0.000 0.312 253 V C -0.175 176.029 176.094 0.182 0.000 1.085 253 V CA -1.587 60.842 62.300 0.216 0.000 0.945 253 V CB 2.236 34.292 31.823 0.388 0.000 1.017 253 V HN 0.457 nan 8.190 nan 0.000 0.428 254 K N 3.988 124.491 120.400 0.172 0.000 2.464 254 K HA 0.634 4.956 4.320 0.003 0.000 0.252 254 K C -2.724 173.947 176.600 0.118 0.000 1.000 254 K CA -1.652 54.704 56.287 0.115 0.000 0.951 254 K CB 1.417 33.940 32.500 0.037 0.000 1.183 254 K HN 0.634 nan 8.250 nan 0.000 0.445 255 P HA 0.056 nan 4.420 nan 0.000 0.272 255 P C -0.240 177.021 177.300 -0.064 0.000 1.223 255 P CA -0.322 62.535 63.100 -0.404 0.000 0.784 255 P CB 0.752 31.953 31.700 -0.832 0.000 0.923 256 D N -0.079 120.272 120.400 -0.082 0.000 2.178 256 D HA -0.028 4.614 4.640 0.003 0.000 0.202 256 D C 0.385 176.659 176.300 -0.043 0.000 0.974 256 D CA 1.425 55.422 54.000 -0.005 0.000 0.841 256 D CB 0.180 40.930 40.800 -0.083 0.000 0.953 256 D HN 0.088 nan 8.370 nan 0.000 0.478 257 V N 1.663 121.454 119.914 -0.206 0.000 2.760 257 V HA 0.290 4.412 4.120 0.003 0.000 0.309 257 V C -0.468 175.391 176.094 -0.392 0.000 1.077 257 V CA -0.835 61.289 62.300 -0.294 0.000 0.910 257 V CB 3.061 34.746 31.823 -0.230 0.000 1.008 257 V HN -0.095 nan 8.190 nan 0.000 0.424 258 I N 4.806 125.074 120.570 -0.504 0.000 2.433 258 I HA 0.500 4.672 4.170 0.003 0.000 0.292 258 I C -0.410 175.489 176.117 -0.363 0.000 1.001 258 I CA -0.560 60.463 61.300 -0.462 0.000 1.119 258 I CB 1.876 39.506 38.000 -0.617 0.000 1.289 258 I HN 0.416 nan 8.210 nan 0.000 0.438 259 L N 6.536 127.600 121.223 -0.265 0.000 2.282 259 L HA 0.581 4.923 4.340 0.003 0.000 0.288 259 L C -0.403 176.345 176.870 -0.203 0.000 1.033 259 L CA -0.452 54.265 54.840 -0.205 0.000 0.807 259 L CB 1.377 43.360 42.059 -0.127 0.000 1.209 259 L HN 0.324 nan 8.230 nan 0.000 0.423 260 L N 2.294 123.390 121.223 -0.210 0.000 2.323 260 L HA 0.952 5.293 4.340 0.003 0.000 0.265 260 L C 0.340 177.142 176.870 -0.114 0.000 1.012 260 L CA -0.489 54.239 54.840 -0.186 0.000 0.820 260 L CB 2.185 44.081 42.059 -0.271 0.000 1.334 260 L HN 0.775 nan 8.230 nan 0.000 0.427 261 G N -0.210 108.545 108.800 -0.076 0.000 2.435 261 G HA2 0.328 4.290 3.960 0.003 0.000 0.296 261 G HA3 0.328 4.290 3.960 0.003 0.000 0.296 261 G C -0.725 174.161 174.900 -0.023 0.000 1.240 261 G CA -0.147 44.927 45.100 -0.043 0.000 0.872 261 G HN 0.539 nan 8.290 nan 0.000 0.480 262 K N -1.426 118.968 120.400 -0.011 0.000 3.478 262 K HA -0.369 3.953 4.320 0.003 0.000 0.200 262 K C 2.200 178.802 176.600 0.003 0.000 0.746 262 K CA 2.463 58.749 56.287 -0.001 0.000 0.572 262 K CB -1.506 30.992 32.500 -0.004 0.000 0.767 262 K HN 1.344 nan 8.250 nan 0.000 0.790 263 A N 0.772 123.588 122.820 -0.006 0.000 2.234 263 A HA -0.090 4.232 4.320 0.003 0.000 0.216 263 A C 1.750 179.338 177.584 0.007 0.000 1.167 263 A CA 1.548 53.581 52.037 -0.008 0.000 0.698 263 A CB -0.348 18.639 19.000 -0.021 0.000 0.779 263 A HN 0.373 nan 8.150 nan 0.000 0.475 264 L N 0.162 121.393 121.223 0.013 0.000 2.551 264 L HA -0.087 4.255 4.340 0.003 0.000 0.230 264 L C 2.028 178.916 176.870 0.030 0.000 1.163 264 L CA 2.085 56.940 54.840 0.025 0.000 0.826 264 L CB -0.223 41.843 42.059 0.013 0.000 0.943 264 L HN 0.524 nan 8.230 nan 0.000 0.452 265 S N -3.341 112.384 115.700 0.041 0.000 2.817 265 S HA 0.319 4.791 4.470 0.003 0.000 0.262 265 S C 1.258 175.923 174.600 0.109 0.000 1.051 265 S CA 0.157 58.400 58.200 0.071 0.000 1.185 265 S CB 0.084 63.360 63.200 0.126 0.000 1.152 265 S HN 0.489 nan 8.310 nan 0.000 0.653 266 G N 1.334 110.177 108.800 0.072 0.000 2.258 266 G HA2 0.076 4.038 3.960 0.003 0.000 0.274 266 G HA3 0.076 4.038 3.960 0.003 0.000 0.274 266 G C 1.303 176.294 174.900 0.152 0.000 1.021 266 G CA 0.537 45.699 45.100 0.104 0.000 0.798 266 G HN 1.977 nan 8.290 nan 0.000 0.507 267 G N -1.934 106.911 108.800 0.074 0.000 2.155 267 G HA2 -0.321 3.640 3.960 0.003 0.000 0.257 267 G HA3 -0.321 3.640 3.960 0.003 0.000 0.257 267 G C 0.508 175.388 174.900 -0.033 0.000 0.983 267 G CA 1.325 46.422 45.100 -0.004 0.000 0.676 267 G HN 1.131 nan 8.290 nan 0.000 0.528 268 H N -2.006 117.104 119.070 0.065 0.000 2.539 268 H HA 0.521 5.079 4.556 0.003 0.000 0.269 268 H C 0.178 175.623 175.328 0.194 0.000 0.980 268 H CA 1.152 57.262 56.048 0.103 0.000 1.152 268 H CB 0.301 30.120 29.762 0.096 0.000 1.407 268 H HN 0.580 nan 8.280 nan 0.000 0.564 269 Y N -1.004 119.345 120.300 0.082 0.000 2.661 269 Y HA 0.223 4.776 4.550 0.004 0.000 0.339 269 Y C -2.922 172.990 175.900 0.020 0.000 1.186 269 Y CA -2.520 55.608 58.100 0.047 0.000 1.137 269 Y CB 1.432 39.929 38.460 0.062 0.000 1.354 269 Y HN -0.161 nan 8.280 nan 0.000 0.469 270 P HA 0.493 nan 4.420 nan 0.000 0.281 270 P C -1.103 176.324 177.300 0.212 0.000 1.286 270 P CA 0.485 63.623 63.100 0.065 0.000 0.772 270 P CB 0.368 32.032 31.700 -0.061 0.000 0.862 271 I N 2.120 122.775 120.570 0.141 0.000 2.607 271 I HA 0.455 4.626 4.170 0.003 0.000 0.290 271 I C -0.123 176.019 176.117 0.041 0.000 1.129 271 I CA -0.541 60.825 61.300 0.109 0.000 1.042 271 I CB 2.440 40.498 38.000 0.097 0.000 1.242 271 I HN 0.317 nan 8.210 nan 0.000 0.421 272 S N 4.130 119.840 115.700 0.016 0.000 2.607 272 S HA 0.987 5.459 4.470 0.003 0.000 0.273 272 S C -1.077 173.497 174.600 -0.044 0.000 1.148 272 S CA -0.685 57.501 58.200 -0.024 0.000 0.833 272 S CB 2.696 65.877 63.200 -0.033 0.000 1.130 272 S HN 0.964 nan 8.310 nan 0.000 0.470 273 A N 0.647 123.416 122.820 -0.085 0.000 2.594 273 A HA 0.810 5.132 4.320 0.003 0.000 0.295 273 A C -1.497 175.994 177.584 -0.156 0.000 1.071 273 A CA -0.796 51.176 52.037 -0.109 0.000 0.685 273 A CB 1.017 19.948 19.000 -0.115 0.000 1.285 273 A HN 0.865 nan 8.150 nan 0.000 0.405 274 I N 1.084 121.563 120.570 -0.151 0.000 2.433 274 I HA 0.461 4.633 4.170 0.003 0.000 0.292 274 I C -0.939 175.046 176.117 -0.220 0.000 1.001 274 I CA -0.458 60.727 61.300 -0.191 0.000 1.119 274 I CB 1.783 39.696 38.000 -0.145 0.000 1.289 274 I HN 0.507 nan 8.210 nan 0.000 0.438 275 L N 6.084 127.102 121.223 -0.341 0.000 2.346 275 L HA 0.918 5.260 4.340 0.003 0.000 0.276 275 L C -0.277 176.332 176.870 -0.434 0.000 1.006 275 L CA -0.291 54.303 54.840 -0.411 0.000 0.817 275 L CB 1.804 43.449 42.059 -0.690 0.000 1.272 275 L HN 0.745 nan 8.230 nan 0.000 0.421 276 A N 2.399 125.120 122.820 -0.165 0.000 2.601 276 A HA 0.616 4.938 4.320 0.003 0.000 0.291 276 A C -1.437 176.254 177.584 0.179 0.000 1.075 276 A CA -0.856 51.191 52.037 0.017 0.000 0.671 276 A CB 1.364 20.339 19.000 -0.042 0.000 1.277 276 A HN 0.584 nan 8.150 nan 0.000 0.417 277 N N 0.503 119.328 118.700 0.207 0.000 2.445 277 N HA 0.155 4.897 4.740 0.003 0.000 0.264 277 N C 0.004 175.573 175.510 0.097 0.000 1.227 277 N CA -0.353 52.778 53.050 0.135 0.000 0.963 277 N CB 0.641 39.184 38.487 0.095 0.000 1.188 277 N HN 0.625 nan 8.380 nan 0.000 0.491 278 D N 0.447 120.897 120.400 0.084 0.000 2.133 278 D HA -0.184 4.458 4.640 0.003 0.000 0.195 278 D C 1.163 177.525 176.300 0.103 0.000 0.997 278 D CA 1.276 55.325 54.000 0.082 0.000 0.840 278 D CB -0.180 40.660 40.800 0.067 0.000 0.947 278 D HN 0.637 nan 8.370 nan 0.000 0.452 279 D N 0.353 120.823 120.400 0.117 0.000 2.263 279 D HA -0.110 4.532 4.640 0.003 0.000 0.208 279 D C 1.968 178.420 176.300 0.254 0.000 0.971 279 D CA 0.617 54.717 54.000 0.168 0.000 0.867 279 D CB -0.171 40.736 40.800 0.177 0.000 0.929 279 D HN 0.195 nan 8.370 nan 0.000 0.492 280 V N 0.477 120.498 119.914 0.177 0.000 2.521 280 V HA -0.069 4.053 4.120 0.003 0.000 0.239 280 V C 2.449 178.628 176.094 0.143 0.000 1.053 280 V CA 0.751 63.148 62.300 0.161 0.000 1.073 280 V CB -0.361 31.430 31.823 -0.054 0.000 0.746 280 V HN 0.035 nan 8.190 nan 0.000 0.476 281 M N 0.049 119.703 119.600 0.090 0.000 2.358 281 M HA -0.047 4.435 4.480 0.003 0.000 0.264 281 M C 1.734 178.085 176.300 0.086 0.000 1.064 281 M CA 1.715 57.058 55.300 0.071 0.000 1.093 281 M CB -0.674 31.957 32.600 0.052 0.000 1.401 281 M HN 0.219 nan 8.290 nan 0.000 0.440 282 L N -1.548 119.737 121.223 0.104 0.000 2.291 282 L HA -0.131 4.211 4.340 0.003 0.000 0.214 282 L C 2.018 178.947 176.870 0.098 0.000 1.120 282 L CA 0.176 55.071 54.840 0.092 0.000 0.799 282 L CB -0.610 41.501 42.059 0.087 0.000 0.925 282 L HN 0.109 nan 8.230 nan 0.000 0.446 283 V N 0.076 120.068 119.914 0.131 0.000 2.380 283 V HA -0.259 3.863 4.120 0.003 0.000 0.251 283 V C 1.459 177.615 176.094 0.103 0.000 1.063 283 V CA 0.973 63.355 62.300 0.135 0.000 1.055 283 V CB -0.728 31.215 31.823 0.199 0.000 0.657 283 V HN 0.259 nan 8.190 nan 0.000 0.455 284 L N 1.676 122.952 121.223 0.088 0.000 2.499 284 L HA 0.121 4.463 4.340 0.003 0.000 0.273 284 L C 0.434 177.338 176.870 0.056 0.000 1.195 284 L CA 0.395 55.274 54.840 0.066 0.000 0.882 284 L CB 0.007 42.096 42.059 0.052 0.000 1.133 284 L HN 0.202 nan 8.230 nan 0.000 0.483 285 K N 3.479 123.908 120.400 0.049 0.000 2.123 285 K HA 0.550 4.872 4.320 0.003 0.000 0.248 285 K C -2.240 174.381 176.600 0.035 0.000 0.969 285 K CA -2.010 54.302 56.287 0.041 0.000 0.882 285 K CB 1.051 33.573 32.500 0.037 0.000 1.080 285 K HN 0.183 nan 8.250 nan 0.000 0.441 286 P HA 0.043 nan 4.420 nan 0.000 0.274 286 P C 0.714 178.032 177.300 0.030 0.000 1.264 286 P CA 0.345 63.460 63.100 0.025 0.000 0.795 286 P CB 0.270 31.983 31.700 0.022 0.000 1.064 287 G N -1.308 107.514 108.800 0.037 0.000 2.284 287 G HA2 -0.323 3.638 3.960 0.003 0.000 0.268 287 G HA3 -0.323 3.638 3.960 0.003 0.000 0.268 287 G C 0.023 174.976 174.900 0.087 0.000 0.980 287 G CA 0.266 45.399 45.100 0.055 0.000 0.631 287 G HN 0.625 nan 8.290 nan 0.000 0.548 288 E N 1.516 121.760 120.200 0.073 0.000 2.081 288 E HA 0.297 4.649 4.350 0.003 0.000 0.270 288 E C 0.642 177.322 176.600 0.132 0.000 1.180 288 E CA -0.475 55.973 56.400 0.079 0.000 0.926 288 E CB 0.255 29.985 29.700 0.049 0.000 1.035 288 E HN 0.516 nan 8.360 nan 0.000 0.418 289 H N 1.299 120.360 119.070 -0.014 0.000 2.703 289 H HA 0.399 4.956 4.556 0.001 0.000 0.377 289 H C 0.656 175.977 175.328 -0.011 0.000 1.392 289 H CA 0.688 56.725 56.048 -0.018 0.000 1.458 289 H CB 0.963 30.716 29.762 -0.014 0.000 1.529 289 H HN 0.645 nan 8.280 nan 0.000 0.619 290 G N -1.185 107.582 108.800 -0.055 0.000 2.600 290 G HA2 0.316 4.277 3.960 0.003 0.000 0.293 290 G HA3 0.316 4.277 3.960 0.003 0.000 0.293 290 G C -1.049 173.805 174.900 -0.076 0.000 1.408 290 G CA -0.358 44.719 45.100 -0.037 0.000 0.782 290 G HN 0.620 nan 8.290 nan 0.000 0.482 291 S N -0.570 115.123 115.700 -0.013 0.000 2.546 291 S HA 0.229 4.701 4.470 0.003 0.000 0.290 291 S C 1.931 176.531 174.600 -0.001 0.000 1.290 291 S CA 0.860 59.076 58.200 0.026 0.000 1.069 291 S CB 0.193 63.444 63.200 0.085 0.000 0.846 291 S HN 0.725 nan 8.310 nan 0.000 0.495 292 T N 5.136 119.678 114.554 -0.020 0.000 2.812 292 T HA -0.243 4.109 4.350 0.003 0.000 0.261 292 T C 0.856 175.493 174.700 -0.104 0.000 1.031 292 T CA 2.384 64.429 62.100 -0.091 0.000 1.158 292 T CB -0.599 68.221 68.868 -0.080 0.000 0.836 292 T HN 0.821 nan 8.240 nan 0.000 0.488 293 Y N 0.785 121.076 120.300 -0.015 0.000 2.523 293 Y HA 0.363 4.914 4.550 0.002 0.000 0.279 293 Y C 1.895 177.818 175.900 0.039 0.000 1.139 293 Y CA -0.749 57.373 58.100 0.037 0.000 1.296 293 Y CB -0.262 38.246 38.460 0.081 0.000 1.045 293 Y HN 0.189 nan 8.280 nan 0.000 0.538 294 G N 0.036 108.909 108.800 0.122 0.000 2.254 294 G HA2 0.332 4.293 3.960 0.003 0.000 0.253 294 G HA3 0.332 4.293 3.960 0.003 0.000 0.253 294 G C 1.064 175.972 174.900 0.014 0.000 1.246 294 G CA 0.355 45.492 45.100 0.061 0.000 0.946 294 G HN 0.616 nan 8.290 nan 0.000 0.474 295 G N 1.803 110.614 108.800 0.019 0.000 2.160 295 G HA2 -0.297 3.665 3.960 0.003 0.000 0.251 295 G HA3 -0.297 3.665 3.960 0.003 0.000 0.251 295 G C 0.440 175.326 174.900 -0.023 0.000 1.008 295 G CA 0.358 45.453 45.100 -0.009 0.000 0.724 295 G HN 1.434 nan 8.290 nan 0.000 0.514 296 N N -0.174 118.517 118.700 -0.015 0.000 2.453 296 N HA 0.488 5.230 4.740 0.003 0.000 0.253 296 N C -0.952 174.518 175.510 -0.067 0.000 1.252 296 N CA -0.951 52.076 53.050 -0.039 0.000 0.917 296 N CB 0.850 39.334 38.487 -0.006 0.000 1.117 296 N HN 0.063 nan 8.380 nan 0.000 0.442 297 P HA -0.135 nan 4.420 nan 0.000 0.217 297 P C 1.388 178.626 177.300 -0.103 0.000 1.150 297 P CA 0.478 63.545 63.100 -0.054 0.000 0.832 297 P CB 0.088 31.772 31.700 -0.026 0.000 0.787 298 L N 0.061 121.203 121.223 -0.135 0.000 2.017 298 L HA -0.094 4.248 4.340 0.003 0.000 0.208 298 L C 2.253 178.895 176.870 -0.380 0.000 1.073 298 L CA 2.123 56.839 54.840 -0.207 0.000 0.745 298 L CB -1.686 40.274 42.059 -0.166 0.000 0.894 298 L HN -0.103 nan 8.230 nan 0.000 0.432 299 A N -0.652 121.833 122.820 -0.559 0.000 1.902 299 A HA -0.079 4.243 4.320 0.003 0.000 0.217 299 A C 2.436 179.873 177.584 -0.246 0.000 1.181 299 A CA 1.752 53.447 52.037 -0.571 0.000 0.623 299 A CB -1.112 17.610 19.000 -0.463 0.000 0.818 299 A HN 0.562 nan 8.150 nan 0.000 0.443 300 A N -0.212 122.509 122.820 -0.164 0.000 1.933 300 A HA 0.173 4.495 4.320 0.003 0.000 0.218 300 A C 2.456 179.980 177.584 -0.099 0.000 1.175 300 A CA 2.011 53.994 52.037 -0.091 0.000 0.628 300 A CB -0.861 18.107 19.000 -0.053 0.000 0.814 300 A HN 0.974 nan 8.150 nan 0.000 0.444 301 A N 0.056 122.805 122.820 -0.119 0.000 1.855 301 A HA -0.030 4.292 4.320 0.003 0.000 0.215 301 A C 2.099 179.601 177.584 -0.136 0.000 1.191 301 A CA 1.405 53.372 52.037 -0.117 0.000 0.613 301 A CB -0.607 18.331 19.000 -0.103 0.000 0.829 301 A HN 0.464 nan 8.150 nan 0.000 0.442 302 I N -0.648 119.835 120.570 -0.144 0.000 2.208 302 I HA -0.330 3.841 4.170 0.003 0.000 0.245 302 I C 2.715 178.763 176.117 -0.115 0.000 1.097 302 I CA 1.281 62.502 61.300 -0.132 0.000 1.363 302 I CB -0.480 37.452 38.000 -0.112 0.000 1.051 302 I HN 0.576 nan 8.210 nan 0.000 0.413 303 C N 0.602 119.843 119.300 -0.098 0.000 2.413 303 C HA -0.150 4.312 4.460 0.003 0.000 0.277 303 C C 2.909 177.838 174.990 -0.102 0.000 1.228 303 C CA 1.255 60.237 59.018 -0.060 0.000 1.731 303 C CB -0.723 27.002 27.740 -0.026 0.000 2.042 303 C HN 0.379 nan 8.230 nan 0.000 0.468 304 V N 0.636 120.443 119.914 -0.178 0.000 2.343 304 V HA -0.158 3.964 4.120 0.003 0.000 0.247 304 V C 2.524 178.395 176.094 -0.372 0.000 1.051 304 V CA 2.431 64.496 62.300 -0.391 0.000 1.036 304 V CB -0.928 30.618 31.823 -0.462 0.000 0.654 304 V HN 0.584 nan 8.190 nan 0.000 0.451 305 E N 0.753 120.805 120.200 -0.247 0.000 2.106 305 E HA -0.113 4.239 4.350 0.003 0.000 0.192 305 E C 2.170 178.654 176.600 -0.194 0.000 0.984 305 E CA 1.436 57.708 56.400 -0.212 0.000 0.806 305 E CB -0.525 29.069 29.700 -0.178 0.000 0.750 305 E HN 0.494 nan 8.360 nan 0.000 0.458 306 A N 0.257 122.980 122.820 -0.162 0.000 1.908 306 A HA -0.165 4.157 4.320 0.003 0.000 0.218 306 A C 2.260 179.781 177.584 -0.105 0.000 1.181 306 A CA 1.584 53.541 52.037 -0.134 0.000 0.627 306 A CB -0.692 18.267 19.000 -0.069 0.000 0.818 306 A HN 0.337 nan 8.150 nan 0.000 0.445 307 L N -1.229 119.955 121.223 -0.065 0.000 2.131 307 L HA -0.083 4.258 4.340 0.003 0.000 0.206 307 L C 2.498 179.359 176.870 -0.015 0.000 1.087 307 L CA 1.200 56.047 54.840 0.011 0.000 0.767 307 L CB -0.295 41.863 42.059 0.165 0.000 0.917 307 L HN 0.288 nan 8.230 nan 0.000 0.441 308 K N -0.269 120.076 120.400 -0.092 0.000 2.032 308 K HA -0.176 4.146 4.320 0.003 0.000 0.209 308 K C 2.038 178.588 176.600 -0.084 0.000 1.048 308 K CA 1.451 57.690 56.287 -0.081 0.000 0.927 308 K CB -0.321 32.090 32.500 -0.149 0.000 0.712 308 K HN 0.069 nan 8.250 nan 0.000 0.441 309 V N 1.433 121.263 119.914 -0.141 0.000 2.332 309 V HA -0.250 3.872 4.120 0.003 0.000 0.248 309 V C 2.180 178.204 176.094 -0.115 0.000 1.055 309 V CA 1.465 63.659 62.300 -0.177 0.000 1.038 309 V CB -0.383 31.193 31.823 -0.411 0.000 0.651 309 V HN 0.254 nan 8.190 nan 0.000 0.450 310 L N -0.594 120.569 121.223 -0.100 0.000 2.079 310 L HA -0.171 4.171 4.340 0.003 0.000 0.210 310 L C 2.050 178.888 176.870 -0.052 0.000 1.081 310 L CA 2.022 56.822 54.840 -0.067 0.000 0.752 310 L CB -0.387 41.643 42.059 -0.048 0.000 0.896 310 L HN 0.250 nan 8.230 nan 0.000 0.433 311 I N -1.431 119.111 120.570 -0.046 0.000 2.429 311 I HA -0.155 4.017 4.170 0.003 0.000 0.247 311 I C 1.932 178.028 176.117 -0.034 0.000 1.099 311 I CA 0.484 61.758 61.300 -0.045 0.000 1.422 311 I CB -0.385 37.592 38.000 -0.038 0.000 1.112 311 I HN 0.238 nan 8.210 nan 0.000 0.430 312 N N 1.284 119.968 118.700 -0.027 0.000 2.120 312 N HA -0.181 4.561 4.740 0.003 0.000 0.188 312 N C 1.325 176.830 175.510 -0.007 0.000 1.024 312 N CA 1.306 54.347 53.050 -0.016 0.000 0.852 312 N CB -0.321 38.158 38.487 -0.013 0.000 1.003 312 N HN 0.455 nan 8.380 nan 0.000 0.424 313 E N 0.887 121.084 120.200 -0.004 0.000 2.476 313 E HA 0.070 4.422 4.350 0.003 0.000 0.191 313 E C -0.396 176.202 176.600 -0.004 0.000 1.064 313 E CA -0.077 56.329 56.400 0.010 0.000 0.866 313 E CB 0.010 29.732 29.700 0.038 0.000 0.952 313 E HN 0.284 nan 8.360 nan 0.000 0.492 314 K N 0.534 120.923 120.400 -0.017 0.000 3.077 314 K HA -0.216 4.106 4.320 0.003 0.000 0.264 314 K C 0.698 177.283 176.600 -0.025 0.000 1.008 314 K CA 0.195 56.468 56.287 -0.023 0.000 0.740 314 K CB -1.924 30.566 32.500 -0.017 0.000 1.273 314 K HN 0.280 nan 8.250 nan 0.000 0.477 315 L N -1.011 120.194 121.223 -0.029 0.000 2.217 315 L HA -0.171 4.171 4.340 0.003 0.000 0.211 315 L C 2.561 179.407 176.870 -0.040 0.000 1.107 315 L CA 1.132 55.952 54.840 -0.034 0.000 0.783 315 L CB -0.298 41.739 42.059 -0.037 0.000 0.919 315 L HN 0.477 nan 8.230 nan 0.000 0.442 316 C N 0.293 119.567 119.300 -0.044 0.000 2.429 316 C HA -0.138 4.324 4.460 0.003 0.000 0.277 316 C C 2.673 177.646 174.990 -0.029 0.000 1.262 316 C CA 0.825 59.816 59.018 -0.045 0.000 1.733 316 C CB -0.590 27.108 27.740 -0.069 0.000 2.010 316 C HN 0.528 nan 8.230 nan 0.000 0.483 317 E N 0.991 121.175 120.200 -0.026 0.000 2.072 317 E HA -0.118 4.234 4.350 0.003 0.000 0.190 317 E C 1.897 178.493 176.600 -0.007 0.000 0.982 317 E CA 0.892 57.285 56.400 -0.011 0.000 0.803 317 E CB -0.476 29.217 29.700 -0.012 0.000 0.755 317 E HN 0.521 nan 8.360 nan 0.000 0.453 318 N N 0.770 119.461 118.700 -0.016 0.000 2.021 318 N HA -0.232 4.510 4.740 0.003 0.000 0.198 318 N C 1.643 177.139 175.510 -0.025 0.000 1.041 318 N CA 1.993 55.032 53.050 -0.020 0.000 0.862 318 N CB -0.486 37.984 38.487 -0.028 0.000 1.048 318 N HN 0.192 nan 8.380 nan 0.000 0.427 319 A N -0.006 122.794 122.820 -0.033 0.000 1.892 319 A HA -0.212 4.110 4.320 0.003 0.000 0.218 319 A C 2.105 179.689 177.584 -0.000 0.000 1.188 319 A CA 2.212 54.228 52.037 -0.035 0.000 0.631 319 A CB -1.096 17.882 19.000 -0.037 0.000 0.822 319 A HN 0.475 nan 8.150 nan 0.000 0.447 320 D N -0.785 119.627 120.400 0.021 0.000 2.117 320 D HA -0.100 4.542 4.640 0.003 0.000 0.197 320 D C 2.047 178.372 176.300 0.042 0.000 0.987 320 D CA 1.367 55.398 54.000 0.052 0.000 0.829 320 D CB -0.101 40.741 40.800 0.069 0.000 0.961 320 D HN 0.472 nan 8.370 nan 0.000 0.460 321 K N -0.363 120.053 120.400 0.027 0.000 2.025 321 K HA -0.005 4.317 4.320 0.003 0.000 0.207 321 K C 2.215 178.835 176.600 0.033 0.000 1.049 321 K CA 0.683 56.986 56.287 0.028 0.000 0.933 321 K CB -0.064 32.448 32.500 0.020 0.000 0.714 321 K HN 0.226 nan 8.250 nan 0.000 0.438 322 L N -0.181 121.055 121.223 0.021 0.000 2.341 322 L HA 0.010 4.352 4.340 0.003 0.000 0.214 322 L C 2.391 179.302 176.870 0.068 0.000 1.115 322 L CA 0.593 55.451 54.840 0.030 0.000 0.820 322 L CB -0.631 41.418 42.059 -0.017 0.000 0.944 322 L HN 0.284 nan 8.230 nan 0.000 0.452 323 G N 0.420 109.252 108.800 0.053 0.000 2.505 323 G HA2 -0.234 3.728 3.960 0.003 0.000 0.214 323 G HA3 -0.234 3.728 3.960 0.003 0.000 0.214 323 G C 1.810 176.792 174.900 0.138 0.000 1.237 323 G CA 0.859 46.013 45.100 0.089 0.000 0.802 323 G HN 0.388 nan 8.290 nan 0.000 0.549 324 A N 1.779 124.650 122.820 0.086 0.000 1.892 324 A HA -0.024 4.297 4.320 0.003 0.000 0.218 324 A C 0.837 178.466 177.584 0.076 0.000 1.188 324 A CA 2.428 54.507 52.037 0.070 0.000 0.631 324 A CB -1.430 17.597 19.000 0.045 0.000 0.822 324 A HN 0.400 nan 8.150 nan 0.000 0.447 325 P HA -0.198 nan 4.420 nan 0.000 0.212 325 P C 1.546 178.905 177.300 0.099 0.000 1.178 325 P CA 1.301 64.450 63.100 0.080 0.000 0.915 325 P CB -0.289 31.464 31.700 0.089 0.000 0.788 326 F N 0.092 120.048 119.950 0.011 0.000 2.082 326 F HA -0.264 4.264 4.527 0.003 0.000 0.298 326 F C 2.052 177.863 175.800 0.018 0.000 1.091 326 F CA 1.582 59.590 58.000 0.015 0.000 1.230 326 F CB -1.159 37.849 39.000 0.014 0.000 0.983 326 F HN -0.211 nan 8.300 nan 0.000 0.485 327 L N 0.290 121.508 121.223 -0.007 0.000 2.027 327 L HA -0.159 4.182 4.340 0.003 0.000 0.206 327 L C 2.499 179.296 176.870 -0.122 0.000 1.074 327 L CA 2.068 56.847 54.840 -0.101 0.000 0.745 327 L CB -1.099 40.984 42.059 0.041 0.000 0.898 327 L HN 0.345 nan 8.230 nan 0.000 0.433 328 Q N 0.299 120.066 119.800 -0.056 0.000 1.993 328 Q HA -0.280 4.062 4.340 0.003 0.000 0.202 328 Q C 2.057 178.013 176.000 -0.072 0.000 0.984 328 Q CA 2.408 58.184 55.803 -0.045 0.000 0.837 328 Q CB -0.760 27.971 28.738 -0.011 0.000 0.902 328 Q HN 0.663 nan 8.270 nan 0.000 0.423 329 N N -0.619 118.034 118.700 -0.079 0.000 2.094 329 N HA -0.200 4.542 4.740 0.003 0.000 0.191 329 N C 1.576 177.006 175.510 -0.134 0.000 1.023 329 N CA 1.645 54.645 53.050 -0.084 0.000 0.857 329 N CB -0.523 37.930 38.487 -0.057 0.000 1.013 329 N HN 0.359 nan 8.380 nan 0.000 0.426 330 L N 0.458 121.533 121.223 -0.247 0.000 2.093 330 L HA 0.040 4.381 4.340 0.003 0.000 0.208 330 L C 2.102 178.882 176.870 -0.149 0.000 1.085 330 L CA 1.588 56.270 54.840 -0.264 0.000 0.755 330 L CB -0.514 41.251 42.059 -0.490 0.000 0.904 330 L HN 0.120 nan 8.230 nan 0.000 0.435 331 K N -0.723 119.601 120.400 -0.127 0.000 2.063 331 K HA -0.188 4.134 4.320 0.003 0.000 0.208 331 K C 2.069 178.637 176.600 -0.053 0.000 1.048 331 K CA 1.452 57.693 56.287 -0.076 0.000 0.928 331 K CB -0.092 32.373 32.500 -0.058 0.000 0.713 331 K HN 0.270 nan 8.250 nan 0.000 0.442 332 E N 1.013 121.183 120.200 -0.051 0.000 2.007 332 E HA -0.193 4.159 4.350 0.003 0.000 0.194 332 E C 1.948 178.533 176.600 -0.025 0.000 0.999 332 E CA 1.395 57.776 56.400 -0.031 0.000 0.811 332 E CB -0.185 29.499 29.700 -0.027 0.000 0.762 332 E HN 0.358 nan 8.360 nan 0.000 0.450 333 Q N -0.192 119.589 119.800 -0.032 0.000 2.508 333 Q HA -0.067 4.275 4.340 0.003 0.000 0.214 333 Q C 1.517 177.515 176.000 -0.003 0.000 0.979 333 Q CA 0.537 56.331 55.803 -0.015 0.000 0.911 333 Q CB 0.070 28.798 28.738 -0.017 0.000 0.969 333 Q HN 0.244 nan 8.270 nan 0.000 0.504 334 L N -0.042 121.174 121.223 -0.011 0.000 3.016 334 L HA 0.110 4.451 4.340 0.003 0.000 0.267 334 L C 1.661 178.531 176.870 0.001 0.000 1.182 334 L CA -0.134 54.709 54.840 0.005 0.000 0.997 334 L CB 0.190 42.248 42.059 -0.000 0.000 1.354 334 L HN 0.104 nan 8.230 nan 0.000 0.569 335 K N -0.727 119.670 120.400 -0.005 0.000 2.211 335 K HA -0.131 4.191 4.320 0.003 0.000 0.204 335 K C 0.225 176.827 176.600 0.004 0.000 1.047 335 K CA 1.409 57.694 56.287 -0.005 0.000 0.935 335 K CB -0.018 32.479 32.500 -0.006 0.000 0.728 335 K HN 0.177 nan 8.250 nan 0.000 0.452 336 D N 1.204 121.611 120.400 0.011 0.000 2.525 336 D HA 0.041 4.683 4.640 0.003 0.000 0.229 336 D C -0.601 175.714 176.300 0.025 0.000 1.202 336 D CA 0.079 54.088 54.000 0.015 0.000 0.828 336 D CB 0.835 41.642 40.800 0.013 0.000 1.008 336 D HN 0.143 nan 8.370 nan 0.000 0.493 337 S N 0.534 116.254 115.700 0.033 0.000 2.499 337 S HA 0.148 4.620 4.470 0.003 0.000 0.279 337 S C 1.137 175.769 174.600 0.054 0.000 1.219 337 S CA -0.517 57.715 58.200 0.054 0.000 1.062 337 S CB 2.021 65.268 63.200 0.077 0.000 0.978 337 S HN -0.026 nan 8.310 nan 0.000 0.489 338 K N 2.835 123.271 120.400 0.059 0.000 2.228 338 K HA 0.005 4.327 4.320 0.003 0.000 0.202 338 K C 1.548 178.194 176.600 0.077 0.000 1.051 338 K CA 1.396 57.715 56.287 0.054 0.000 0.960 338 K CB -0.079 32.446 32.500 0.041 0.000 0.743 338 K HN 0.692 nan 8.250 nan 0.000 0.458 339 V N -2.069 117.916 119.914 0.118 0.000 3.174 339 V HA 0.124 4.246 4.120 0.003 0.000 0.254 339 V C 0.920 177.162 176.094 0.247 0.000 1.120 339 V CA -0.244 62.161 62.300 0.177 0.000 1.114 339 V CB 0.252 32.191 31.823 0.192 0.000 0.756 339 V HN -0.196 nan 8.190 nan 0.000 0.467 340 V N 2.060 122.074 119.914 0.168 0.000 2.572 340 V HA 0.260 4.382 4.120 0.003 0.000 0.291 340 V C 1.526 177.605 176.094 -0.025 0.000 1.039 340 V CA 0.774 63.075 62.300 0.002 0.000 1.055 340 V CB 0.954 32.748 31.823 -0.048 0.000 0.969 340 V HN 0.637 nan 8.190 nan 0.000 0.482 341 R N 3.679 124.130 120.500 -0.083 0.000 2.103 341 R HA 0.255 4.596 4.340 0.003 0.000 0.212 341 R C 0.632 176.895 176.300 -0.061 0.000 1.107 341 R CA 0.869 56.943 56.100 -0.044 0.000 1.025 341 R CB 0.371 30.656 30.300 -0.024 0.000 0.929 341 R HN 0.815 nan 8.270 nan 0.000 0.456 342 E N -0.966 119.171 120.200 -0.105 0.000 2.388 342 E HA 0.310 4.662 4.350 0.003 0.000 0.280 342 E C -1.865 174.671 176.600 -0.106 0.000 1.019 342 E CA -0.845 55.507 56.400 -0.079 0.000 0.806 342 E CB 2.201 31.876 29.700 -0.042 0.000 1.246 342 E HN -0.048 nan 8.360 nan 0.000 0.443 343 V N 3.708 123.578 119.914 -0.074 0.000 2.409 343 V HA 0.529 4.650 4.120 0.003 0.000 0.290 343 V C -0.375 175.702 176.094 -0.029 0.000 1.017 343 V CA -0.526 61.732 62.300 -0.069 0.000 0.841 343 V CB 1.376 33.151 31.823 -0.082 0.000 1.003 343 V HN 0.565 nan 8.190 nan 0.000 0.426 344 R N 2.712 123.209 120.500 -0.007 0.000 2.873 344 R HA 0.946 5.288 4.340 0.003 0.000 0.264 344 R C -0.007 176.320 176.300 0.045 0.000 1.026 344 R CA -0.751 55.362 56.100 0.023 0.000 1.002 344 R CB 2.362 32.682 30.300 0.033 0.000 1.174 344 R HN 0.873 nan 8.270 nan 0.000 0.488 345 G N 0.416 109.251 108.800 0.058 0.000 2.328 345 G HA2 0.341 4.302 3.960 0.003 0.000 0.295 345 G HA3 0.341 4.302 3.960 0.003 0.000 0.295 345 G C -1.943 172.997 174.900 0.067 0.000 1.413 345 G CA -0.760 44.383 45.100 0.072 0.000 0.817 345 G HN 0.440 nan 8.290 nan 0.000 0.546 346 K N -0.099 120.339 120.400 0.063 0.000 2.571 346 K HA 0.562 4.884 4.320 0.003 0.000 0.252 346 K C 0.699 177.323 176.600 0.038 0.000 0.956 346 K CA 0.611 56.919 56.287 0.035 0.000 0.822 346 K CB 1.339 33.858 32.500 0.031 0.000 1.286 346 K HN 2.416 nan 8.250 nan 0.000 0.439 347 G N 2.791 111.611 108.800 0.033 0.000 2.596 347 G HA2 -0.314 3.648 3.960 0.003 0.000 0.295 347 G HA3 -0.314 3.648 3.960 0.003 0.000 0.295 347 G C 0.154 175.067 174.900 0.021 0.000 1.240 347 G CA 0.235 45.358 45.100 0.039 0.000 0.985 347 G HN 0.567 nan 8.290 nan 0.000 0.555 348 L N 0.150 121.358 121.223 -0.025 0.000 2.783 348 L HA 0.392 4.733 4.340 0.003 0.000 0.236 348 L C 0.528 177.351 176.870 -0.079 0.000 1.225 348 L CA -0.238 54.547 54.840 -0.093 0.000 1.026 348 L CB 0.124 42.076 42.059 -0.178 0.000 1.314 348 L HN 0.356 nan 8.230 nan 0.000 0.489 349 L N 0.437 121.653 121.223 -0.012 0.000 2.360 349 L HA 0.428 4.770 4.340 0.003 0.000 0.265 349 L C -0.441 176.455 176.870 0.043 0.000 1.066 349 L CA -0.055 54.788 54.840 0.005 0.000 0.929 349 L CB 0.294 42.367 42.059 0.024 0.000 1.306 349 L HN 0.059 nan 8.230 nan 0.000 0.434 350 C N 2.549 121.882 119.300 0.055 0.000 2.913 350 C HA 1.030 5.492 4.460 0.003 0.000 0.322 350 C C 0.194 175.239 174.990 0.092 0.000 1.292 350 C CA -0.402 58.676 59.018 0.100 0.000 1.649 350 C CB 1.368 29.224 27.740 0.195 0.000 2.139 350 C HN 0.949 nan 8.230 nan 0.000 0.475 351 A N 0.452 123.320 122.820 0.080 0.000 2.612 351 A HA 0.870 5.192 4.320 0.003 0.000 0.293 351 A C -1.780 175.810 177.584 0.009 0.000 1.075 351 A CA -0.344 51.728 52.037 0.060 0.000 0.680 351 A CB 0.780 19.810 19.000 0.050 0.000 1.279 351 A HN 0.745 nan 8.150 nan 0.000 0.411 352 I N 1.055 121.606 120.570 -0.031 0.000 2.466 352 I HA 0.368 4.539 4.170 0.003 0.000 0.289 352 I C -0.169 175.753 176.117 -0.325 0.000 1.026 352 I CA -0.221 60.948 61.300 -0.218 0.000 1.078 352 I CB 1.980 39.797 38.000 -0.306 0.000 1.249 352 I HN 0.816 nan 8.210 nan 0.000 0.429 353 E N 6.106 126.119 120.200 -0.312 0.000 2.174 353 E HA 0.476 4.827 4.350 0.003 0.000 0.282 353 E C -1.420 174.974 176.600 -0.342 0.000 0.992 353 E CA -0.491 55.792 56.400 -0.195 0.000 0.803 353 E CB 1.123 30.793 29.700 -0.051 0.000 1.090 353 E HN 0.298 nan 8.360 nan 0.000 0.396 354 F N 2.042 122.014 119.950 0.037 0.000 2.457 354 F HA 0.369 4.897 4.527 0.003 0.000 0.330 354 F C 0.609 176.418 175.800 0.014 0.000 1.069 354 F CA -0.840 57.169 58.000 0.014 0.000 1.009 354 F CB 1.026 40.016 39.000 -0.017 0.000 1.276 354 F HN 0.192 nan 8.300 nan 0.000 0.492 355 K N 2.296 122.828 120.400 0.220 0.000 2.244 355 K HA 0.121 4.443 4.320 0.003 0.000 0.263 355 K C 0.242 176.907 176.600 0.107 0.000 1.103 355 K CA -0.221 56.139 56.287 0.122 0.000 0.966 355 K CB 0.196 32.749 32.500 0.088 0.000 1.429 355 K HN 0.561 nan 8.250 nan 0.000 0.434 356 N N 1.584 120.342 118.700 0.097 0.000 2.635 356 N HA -0.174 4.568 4.740 0.003 0.000 0.191 356 N C 0.349 175.886 175.510 0.046 0.000 1.155 356 N CA 0.665 53.756 53.050 0.069 0.000 0.927 356 N CB 0.167 38.697 38.487 0.072 0.000 0.976 356 N HN 0.359 nan 8.380 nan 0.000 0.448 357 D N 0.763 121.190 120.400 0.045 0.000 2.178 357 D HA 0.013 4.655 4.640 0.003 0.000 0.202 357 D C 1.979 178.299 176.300 0.034 0.000 0.974 357 D CA 0.669 54.689 54.000 0.034 0.000 0.841 357 D CB 0.233 41.051 40.800 0.031 0.000 0.953 357 D HN 0.372 nan 8.370 nan 0.000 0.478 358 L N -0.422 120.825 121.223 0.040 0.000 2.286 358 L HA 0.139 4.480 4.340 0.003 0.000 0.203 358 L C 0.845 177.735 176.870 0.032 0.000 1.068 358 L CA 0.145 55.008 54.840 0.039 0.000 0.811 358 L CB 0.051 42.139 42.059 0.049 0.000 0.989 358 L HN -0.164 nan 8.230 nan 0.000 0.467 359 V N -3.359 116.558 119.914 0.005 0.000 2.864 359 V HA 0.446 4.568 4.120 0.003 0.000 0.314 359 V C -0.462 175.590 176.094 -0.070 0.000 1.073 359 V CA -0.987 61.278 62.300 -0.057 0.000 0.956 359 V CB 1.993 33.668 31.823 -0.246 0.000 1.023 359 V HN 0.118 nan 8.190 nan 0.000 0.435 360 N N 1.864 120.529 118.700 -0.058 0.000 2.406 360 N HA 0.185 4.927 4.740 0.003 0.000 0.251 360 N C 0.798 176.245 175.510 -0.105 0.000 1.069 360 N CA 0.040 53.083 53.050 -0.011 0.000 0.947 360 N CB 1.719 40.254 38.487 0.080 0.000 1.111 360 N HN 0.622 nan 8.380 nan 0.000 0.497 361 V N 4.676 124.556 119.914 -0.056 0.000 2.407 361 V HA -0.183 3.939 4.120 0.003 0.000 0.248 361 V C 2.066 178.148 176.094 -0.021 0.000 1.055 361 V CA 1.318 63.553 62.300 -0.108 0.000 1.049 361 V CB -0.639 31.219 31.823 0.059 0.000 0.662 361 V HN 0.759 nan 8.190 nan 0.000 0.455 362 W N 1.190 122.451 121.300 -0.064 0.000 2.342 362 W HA -0.189 4.473 4.660 0.003 0.000 0.297 362 W C 2.022 178.526 176.519 -0.024 0.000 1.213 362 W CA 2.008 59.342 57.345 -0.019 0.000 1.251 362 W CB -0.221 29.243 29.460 0.007 0.000 1.136 362 W HN 0.374 nan 8.180 nan 0.000 0.526 363 D N 0.669 121.131 120.400 0.103 0.000 2.144 363 D HA -0.173 4.469 4.640 0.003 0.000 0.200 363 D C 2.175 178.450 176.300 -0.041 0.000 0.978 363 D CA 1.702 55.751 54.000 0.081 0.000 0.833 363 D CB -0.440 40.520 40.800 0.267 0.000 0.961 363 D HN 0.283 nan 8.370 nan 0.000 0.470 364 I N 0.865 121.198 120.570 -0.394 0.000 2.264 364 I HA -0.295 3.876 4.170 0.003 0.000 0.248 364 I C 2.509 178.430 176.117 -0.326 0.000 1.111 364 I CA 0.727 61.636 61.300 -0.652 0.000 1.382 364 I CB -0.295 37.080 38.000 -1.041 0.000 1.060 364 I HN 0.077 nan 8.210 nan 0.000 0.418 365 C N 0.511 119.697 119.300 -0.191 0.000 2.440 365 C HA -0.077 4.385 4.460 0.003 0.000 0.278 365 C C 2.704 177.597 174.990 -0.162 0.000 1.295 365 C CA 0.408 59.377 59.018 -0.081 0.000 1.738 365 C CB -0.871 26.711 27.740 -0.263 0.000 1.987 365 C HN 0.462 nan 8.230 nan 0.000 0.492 366 L N 0.580 121.632 121.223 -0.286 0.000 2.141 366 L HA -0.111 4.231 4.340 0.003 0.000 0.209 366 L C 2.598 179.415 176.870 -0.088 0.000 1.094 366 L CA 1.200 55.917 54.840 -0.204 0.000 0.763 366 L CB -0.608 41.346 42.059 -0.176 0.000 0.908 366 L HN 0.236 nan 8.230 nan 0.000 0.437 367 K N 0.301 120.654 120.400 -0.077 0.000 2.031 367 K HA -0.120 4.202 4.320 0.003 0.000 0.205 367 K C 1.864 178.425 176.600 -0.064 0.000 1.049 367 K CA 1.413 57.631 56.287 -0.115 0.000 0.939 367 K CB -0.363 32.092 32.500 -0.074 0.000 0.717 367 K HN -0.075 nan 8.250 nan 0.000 0.438 368 F N 1.972 121.915 119.950 -0.012 0.000 2.043 368 F HA -0.251 4.277 4.527 0.003 0.000 0.297 368 F C 2.293 178.097 175.800 0.005 0.000 1.118 368 F CA 1.719 59.711 58.000 -0.013 0.000 1.202 368 F CB -0.798 38.178 39.000 -0.039 0.000 0.965 368 F HN 0.090 nan 8.300 nan 0.000 0.482 369 K N 0.803 121.315 120.400 0.187 0.000 2.089 369 K HA -0.288 4.034 4.320 0.003 0.000 0.210 369 K C 2.103 178.831 176.600 0.213 0.000 1.048 369 K CA 2.128 58.501 56.287 0.144 0.000 0.926 369 K CB -0.528 31.965 32.500 -0.013 0.000 0.714 369 K HN 0.441 nan 8.250 nan 0.000 0.448 370 E N 0.265 120.520 120.200 0.092 0.000 2.077 370 E HA -0.151 4.201 4.350 0.003 0.000 0.193 370 E C 1.168 177.790 176.600 0.037 0.000 0.989 370 E CA 1.311 57.736 56.400 0.041 0.000 0.800 370 E CB -0.024 29.644 29.700 -0.054 0.000 0.746 370 E HN 0.487 nan 8.360 nan 0.000 0.452 371 N N -1.033 117.701 118.700 0.057 0.000 2.461 371 N HA 0.050 4.792 4.740 0.003 0.000 0.188 371 N C 0.488 176.056 175.510 0.097 0.000 1.134 371 N CA 0.313 53.400 53.050 0.061 0.000 0.878 371 N CB 0.717 39.246 38.487 0.072 0.000 0.972 371 N HN 0.273 nan 8.380 nan 0.000 0.456 372 G N 0.973 109.852 108.800 0.132 0.000 2.134 372 G HA2 -0.219 3.743 3.960 0.003 0.000 0.209 372 G HA3 -0.219 3.743 3.960 0.003 0.000 0.209 372 G C -0.374 174.677 174.900 0.252 0.000 0.993 372 G CA -0.424 44.734 45.100 0.097 0.000 0.669 372 G HN 0.282 nan 8.290 nan 0.000 0.519 373 L N 1.564 122.948 121.223 0.267 0.000 2.441 373 L HA 0.777 5.119 4.340 0.003 0.000 0.270 373 L C 0.175 177.089 176.870 0.073 0.000 0.973 373 L CA -1.412 53.518 54.840 0.150 0.000 0.842 373 L CB 1.126 43.114 42.059 -0.117 0.000 1.239 373 L HN 0.331 nan 8.230 nan 0.000 0.406 374 I N 1.733 122.337 120.570 0.056 0.000 2.385 374 I HA 0.787 4.959 4.170 0.003 0.000 0.294 374 I C -0.370 175.708 176.117 -0.066 0.000 0.988 374 I CA 0.051 61.317 61.300 -0.057 0.000 1.265 374 I CB 1.851 39.735 38.000 -0.193 0.000 1.388 374 I HN 0.690 nan 8.210 nan 0.000 0.480 375 T N 3.742 118.240 114.554 -0.093 0.000 2.661 375 T HA 0.584 4.936 4.350 0.003 0.000 0.305 375 T C -1.413 173.243 174.700 -0.073 0.000 1.441 375 T CA -0.689 61.361 62.100 -0.084 0.000 0.999 375 T CB 1.792 70.611 68.868 -0.083 0.000 1.650 375 T HN 0.881 nan 8.240 nan 0.000 0.489 376 R N 0.327 120.807 120.500 -0.033 0.000 2.836 376 R HA 0.777 5.118 4.340 0.003 0.000 0.269 376 R C -0.673 175.685 176.300 0.097 0.000 1.010 376 R CA -0.290 55.822 56.100 0.021 0.000 0.930 376 R CB 1.882 32.211 30.300 0.048 0.000 1.218 376 R HN 0.852 nan 8.270 nan 0.000 0.473 377 S N 0.120 115.909 115.700 0.149 0.000 2.672 377 S HA 0.721 5.193 4.470 0.003 0.000 0.276 377 S C -0.723 173.970 174.600 0.155 0.000 1.207 377 S CA -0.691 57.614 58.200 0.176 0.000 1.002 377 S CB 1.675 65.009 63.200 0.224 0.000 0.998 377 S HN 0.263 nan 8.310 nan 0.000 0.542 378 V N 1.971 121.959 119.914 0.124 0.000 2.614 378 V HA 0.433 4.555 4.120 0.003 0.000 0.281 378 V C -0.297 175.814 176.094 0.028 0.000 1.031 378 V CA -0.373 61.936 62.300 0.014 0.000 0.899 378 V CB 0.086 31.875 31.823 -0.056 0.000 1.037 378 V HN 1.174 nan 8.190 nan 0.000 0.456 379 H N 1.665 120.784 119.070 0.083 0.000 3.819 379 H HA -0.145 4.413 4.556 0.003 0.000 0.150 379 H C 0.641 176.016 175.328 0.079 0.000 0.791 379 H CA 0.400 56.488 56.048 0.067 0.000 1.246 379 H CB -0.401 29.397 29.762 0.060 0.000 0.824 379 H HN 0.774 nan 8.280 nan 0.000 0.490 380 D N -0.481 120.048 120.400 0.216 0.000 2.945 380 D HA -0.183 4.458 4.640 0.003 0.000 0.225 380 D C 1.085 177.490 176.300 0.174 0.000 1.158 380 D CA 1.920 56.026 54.000 0.176 0.000 0.805 380 D CB -0.861 40.017 40.800 0.130 0.000 1.098 380 D HN 0.866 nan 8.370 nan 0.000 0.426 381 K N -3.081 117.451 120.400 0.219 0.000 2.645 381 K HA 0.131 4.453 4.320 0.003 0.000 0.203 381 K C 0.075 176.839 176.600 0.273 0.000 1.653 381 K CA -0.156 56.265 56.287 0.225 0.000 1.138 381 K CB 0.729 33.327 32.500 0.162 0.000 1.515 381 K HN -0.006 nan 8.250 nan 0.000 0.592 382 T N 1.883 116.585 114.554 0.247 0.000 2.807 382 T HA 0.492 4.844 4.350 0.003 0.000 0.279 382 T C -0.951 173.872 174.700 0.205 0.000 0.993 382 T CA -0.617 61.601 62.100 0.197 0.000 0.970 382 T CB 2.333 71.290 68.868 0.147 0.000 0.950 382 T HN -0.026 nan 8.240 nan 0.000 0.441 383 V N 3.384 123.438 119.914 0.233 0.000 2.398 383 V HA 0.492 4.614 4.120 0.003 0.000 0.286 383 V C 0.312 176.494 176.094 0.147 0.000 1.026 383 V CA -1.000 61.441 62.300 0.234 0.000 0.868 383 V CB 1.519 33.582 31.823 0.400 0.000 0.982 383 V HN 0.680 nan 8.190 nan 0.000 0.443 384 R N 4.493 125.058 120.500 0.109 0.000 2.347 384 R HA 0.418 4.759 4.340 0.003 0.000 0.304 384 R C -0.843 175.509 176.300 0.086 0.000 1.072 384 R CA 0.129 56.276 56.100 0.079 0.000 0.980 384 R CB 0.234 30.573 30.300 0.065 0.000 0.986 384 R HN 0.705 nan 8.270 nan 0.000 0.448 385 L N 5.566 126.854 121.223 0.108 0.000 2.435 385 L HA 0.337 4.679 4.340 0.003 0.000 0.253 385 L C -0.507 176.351 176.870 -0.021 0.000 1.087 385 L CA -0.483 54.478 54.840 0.202 0.000 0.950 385 L CB 1.218 43.465 42.059 0.314 0.000 1.304 385 L HN 0.814 nan 8.230 nan 0.000 0.453 386 T N -0.976 113.470 114.554 -0.181 0.000 3.141 386 T HA 0.440 4.792 4.350 0.003 0.000 0.377 386 T C -2.781 171.628 174.700 -0.485 0.000 1.258 386 T CA -1.947 59.976 62.100 -0.295 0.000 1.263 386 T CB 1.308 70.088 68.868 -0.147 0.000 1.066 386 T HN 0.027 nan 8.240 nan 0.000 0.546 387 P HA 0.442 nan 4.420 nan 0.000 0.276 387 P C -2.730 174.306 177.300 -0.440 0.000 1.252 387 P CA -1.884 60.718 63.100 -0.829 0.000 0.802 387 P CB -0.349 30.641 31.700 -1.183 0.000 1.035 388 P HA 0.117 nan 4.420 nan 0.000 0.269 388 P C 0.692 177.869 177.300 -0.205 0.000 1.215 388 P CA 0.213 63.182 63.100 -0.219 0.000 0.780 388 P CB 0.218 31.820 31.700 -0.165 0.000 0.898 389 L N 1.431 122.565 121.223 -0.149 0.000 2.551 389 L HA -0.059 4.283 4.340 0.003 0.000 0.228 389 L C 1.539 178.351 176.870 -0.096 0.000 1.153 389 L CA 0.806 55.570 54.840 -0.126 0.000 0.851 389 L CB -0.709 41.295 42.059 -0.091 0.000 0.959 389 L HN 0.515 nan 8.230 nan 0.000 0.451 390 C N -2.181 117.069 119.300 -0.082 0.000 2.625 390 C HA 0.333 4.795 4.460 0.003 0.000 0.285 390 C C 1.144 176.094 174.990 -0.067 0.000 1.279 390 C CA -1.308 57.680 59.018 -0.050 0.000 1.698 390 C CB -1.679 26.055 27.740 -0.010 0.000 1.821 390 C HN 0.289 nan 8.230 nan 0.000 0.600 391 I N 3.419 123.921 120.570 -0.113 0.000 2.754 391 I HA 0.222 4.394 4.170 0.003 0.000 0.285 391 I C 1.066 177.134 176.117 -0.081 0.000 1.166 391 I CA 0.730 61.957 61.300 -0.122 0.000 1.417 391 I CB 1.292 39.168 38.000 -0.206 0.000 1.382 391 I HN 0.568 nan 8.210 nan 0.000 0.588 392 T N 2.929 117.457 114.554 -0.044 0.000 2.927 392 T HA 0.236 4.588 4.350 0.003 0.000 0.281 392 T C 0.911 175.603 174.700 -0.013 0.000 0.998 392 T CA -0.698 61.394 62.100 -0.014 0.000 1.019 392 T CB 1.559 70.439 68.868 0.021 0.000 1.061 392 T HN 0.739 nan 8.240 nan 0.000 0.518 393 K N 0.354 120.757 120.400 0.006 0.000 2.063 393 K HA -0.197 4.124 4.320 0.003 0.000 0.208 393 K C 1.850 178.474 176.600 0.039 0.000 1.048 393 K CA 1.862 58.163 56.287 0.023 0.000 0.928 393 K CB -0.199 32.321 32.500 0.033 0.000 0.713 393 K HN 0.707 nan 8.250 nan 0.000 0.442 394 E N 0.779 121.006 120.200 0.046 0.000 2.031 394 E HA -0.198 4.154 4.350 0.003 0.000 0.193 394 E C 2.173 178.816 176.600 0.073 0.000 0.994 394 E CA 1.579 58.018 56.400 0.065 0.000 0.800 394 E CB -0.118 29.627 29.700 0.074 0.000 0.752 394 E HN 0.354 nan 8.360 nan 0.000 0.447 395 Q N 0.176 120.020 119.800 0.073 0.000 2.077 395 Q HA -0.181 4.161 4.340 0.003 0.000 0.206 395 Q C 2.314 178.262 176.000 -0.087 0.000 0.989 395 Q CA 1.328 57.167 55.803 0.060 0.000 0.853 395 Q CB -0.289 28.500 28.738 0.085 0.000 0.907 395 Q HN 0.284 nan 8.270 nan 0.000 0.418 396 L N 0.686 121.867 121.223 -0.071 0.000 2.043 396 L HA -0.265 4.077 4.340 0.003 0.000 0.212 396 L C 1.877 178.817 176.870 0.115 0.000 1.075 396 L CA 1.065 55.876 54.840 -0.048 0.000 0.752 396 L CB -0.440 41.580 42.059 -0.066 0.000 0.891 396 L HN 0.283 nan 8.230 nan 0.000 0.432 397 D N -0.380 120.079 120.400 0.098 0.000 2.097 397 D HA -0.233 4.409 4.640 0.003 0.000 0.195 397 D C 1.990 178.335 176.300 0.076 0.000 0.989 397 D CA 1.247 55.309 54.000 0.104 0.000 0.827 397 D CB -0.082 40.767 40.800 0.083 0.000 0.966 397 D HN 0.377 nan 8.370 nan 0.000 0.456 398 E N 0.017 120.252 120.200 0.057 0.000 2.118 398 E HA -0.187 4.165 4.350 0.003 0.000 0.195 398 E C 1.881 178.485 176.600 0.007 0.000 0.992 398 E CA 1.132 57.572 56.400 0.067 0.000 0.804 398 E CB 0.031 29.822 29.700 0.151 0.000 0.741 398 E HN 0.208 nan 8.360 nan 0.000 0.458 399 C N 0.150 119.382 119.300 -0.114 0.000 2.457 399 C HA -0.038 4.424 4.460 0.003 0.000 0.278 399 C C 2.726 177.706 174.990 -0.016 0.000 1.309 399 C CA 1.107 60.001 59.018 -0.206 0.000 1.735 399 C CB -1.002 26.499 27.740 -0.398 0.000 1.992 399 C HN 0.557 nan 8.230 nan 0.000 0.493 400 T N 1.148 115.775 114.554 0.120 0.000 2.699 400 T HA -0.211 4.141 4.350 0.003 0.000 0.268 400 T C 1.538 176.275 174.700 0.062 0.000 1.036 400 T CA 1.656 63.815 62.100 0.098 0.000 1.147 400 T CB -0.336 68.577 68.868 0.074 0.000 0.862 400 T HN 0.669 nan 8.240 nan 0.000 0.446 401 E N 0.736 120.972 120.200 0.060 0.000 2.023 401 E HA -0.109 4.242 4.350 0.003 0.000 0.196 401 E C 2.274 178.922 176.600 0.079 0.000 1.003 401 E CA 1.258 57.696 56.400 0.063 0.000 0.809 401 E CB -0.381 29.356 29.700 0.061 0.000 0.755 401 E HN 0.468 nan 8.360 nan 0.000 0.449 402 I N 0.957 121.574 120.570 0.079 0.000 2.194 402 I HA -0.318 3.854 4.170 0.003 0.000 0.246 402 I C 2.482 178.721 176.117 0.203 0.000 1.093 402 I CA 1.252 62.623 61.300 0.117 0.000 1.355 402 I CB -0.449 37.606 38.000 0.092 0.000 1.046 402 I HN 0.138 nan 8.210 nan 0.000 0.413 403 I N 0.143 120.831 120.570 0.196 0.000 2.202 403 I HA -0.231 3.941 4.170 0.003 0.000 0.242 403 I C 2.524 178.791 176.117 0.250 0.000 1.091 403 I CA 1.162 62.670 61.300 0.347 0.000 1.368 403 I CB -0.293 37.829 38.000 0.204 0.000 1.058 403 I HN -0.001 nan 8.210 nan 0.000 0.410 404 V N 1.096 121.098 119.914 0.145 0.000 2.343 404 V HA -0.324 3.798 4.120 0.003 0.000 0.247 404 V C 2.488 178.650 176.094 0.114 0.000 1.051 404 V CA 2.106 64.473 62.300 0.112 0.000 1.036 404 V CB -0.834 31.030 31.823 0.069 0.000 0.654 404 V HN 0.452 nan 8.190 nan 0.000 0.451 405 K N -0.115 120.349 120.400 0.106 0.000 2.097 405 K HA -0.182 4.140 4.320 0.003 0.000 0.206 405 K C 2.141 178.798 176.600 0.094 0.000 1.049 405 K CA 1.956 58.295 56.287 0.087 0.000 0.933 405 K CB -0.266 32.276 32.500 0.069 0.000 0.717 405 K HN 0.485 nan 8.250 nan 0.000 0.442 406 T N 0.509 115.116 114.554 0.089 0.000 2.770 406 T HA -0.071 4.280 4.350 0.003 0.000 0.263 406 T C 1.818 176.613 174.700 0.158 0.000 1.039 406 T CA 1.304 63.410 62.100 0.009 0.000 1.142 406 T CB -0.044 68.655 68.868 -0.282 0.000 0.868 406 T HN 0.007 nan 8.240 nan 0.000 0.435 407 V N 1.560 121.578 119.914 0.173 0.000 2.515 407 V HA -0.130 3.991 4.120 0.003 0.000 0.250 407 V C 2.498 178.740 176.094 0.247 0.000 1.058 407 V CA 1.406 63.862 62.300 0.260 0.000 1.064 407 V CB -0.510 31.475 31.823 0.271 0.000 0.675 407 V HN 0.418 nan 8.190 nan 0.000 0.461 408 K N -0.396 120.106 120.400 0.171 0.000 2.032 408 K HA -0.244 4.078 4.320 0.003 0.000 0.209 408 K C 2.140 178.788 176.600 0.080 0.000 1.048 408 K CA 2.034 58.387 56.287 0.110 0.000 0.927 408 K CB -0.347 32.204 32.500 0.084 0.000 0.712 408 K HN 0.392 nan 8.250 nan 0.000 0.441 409 F N 0.913 120.824 119.950 -0.065 0.000 2.063 409 F HA -0.302 4.227 4.527 0.003 0.000 0.298 409 F C 1.667 177.282 175.800 -0.308 0.000 1.105 409 F CA 1.937 59.791 58.000 -0.243 0.000 1.215 409 F CB -0.485 38.253 39.000 -0.436 0.000 0.972 409 F HN 0.009 nan 8.300 nan 0.000 0.483 410 F N 0.137 120.020 119.950 -0.111 0.000 2.293 410 F HA -0.103 4.426 4.527 0.003 0.000 0.297 410 F C 2.329 178.030 175.800 -0.166 0.000 1.089 410 F CA 1.065 58.947 58.000 -0.197 0.000 1.377 410 F CB -0.874 38.078 39.000 -0.080 0.000 1.051 410 F HN -0.077 nan 8.300 nan 0.000 0.511 411 D N 0.484 120.935 120.400 0.085 0.000 2.104 411 D HA -0.166 4.475 4.640 0.003 0.000 0.194 411 D C 1.389 177.655 176.300 -0.056 0.000 0.994 411 D CA 1.468 55.486 54.000 0.031 0.000 0.830 411 D CB -0.420 40.412 40.800 0.054 0.000 0.959 411 D HN 0.207 nan 8.370 nan 0.000 0.452 412 D N -0.083 120.238 120.400 -0.131 0.000 2.352 412 D HA 0.017 4.659 4.640 0.003 0.000 0.232 412 D C 0.097 176.244 176.300 -0.255 0.000 1.055 412 D CA 0.308 54.208 54.000 -0.168 0.000 0.891 412 D CB -0.075 40.631 40.800 -0.156 0.000 0.897 412 D HN 0.174 nan 8.370 nan 0.000 0.529 413 N N 0.569 119.084 118.700 -0.309 0.000 2.628 413 N HA 0.103 4.844 4.740 0.003 0.000 0.299 413 N C -0.745 174.650 175.510 -0.193 0.000 1.834 413 N CA -0.162 52.685 53.050 -0.339 0.000 0.871 413 N CB 1.153 39.230 38.487 -0.683 0.000 1.377 413 N HN -0.026 nan 8.380 nan 0.000 0.493 414 L N 0.000 121.161 121.223 -0.104 0.000 2.949 414 L HA 0.000 4.342 4.340 0.003 0.000 0.249 414 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 414 L CB 0.000 42.048 42.059 -0.017 0.000 0.961 414 L HN 0.000 nan 8.230 nan 0.000 0.502