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 3frk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKISFASFKP MHDEIEYEIK FKFEEIYKRN WFILGDEDKK FEQEFADYCN DATA SEQUENCE VNYCIGCGNG LDALHLILKG YDIGFGDEVI VPSNTFIATA LAVSYTGAKP DATA SEQUENCE IFVEPDIRTY NIDPSLIESA ITEKTKAIIA VHLYGQPADM DEIKRIAKKY DATA SEQUENCE NLKLIEDAAQ AHGSLYKGMK VGSLGDAAGF SFYPAKNLGS LGDGGAVVTN DATA SEQUENCE DKDLAEKIKA LSNYGSEKKY HHIYKGFNSR LDELQAGFLR VKLKYLDKWN DATA SEQUENCE EERRKIAQKY IAGINNPNVI IPVEADYAKH VWYTFVIRSE KRDELQKYLN DATA SEQUENCE NNGIGTLIHY PIPIHLQQAY KDLGFKTGNF PIAEKIANEI LSIPIWYGMK DATA SEQUENCE NEEIEYVIDK INAWK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.141 55.300 -0.265 0.000 0.988 1 M CB 0.000 32.054 32.600 -0.909 0.000 1.302 2 K N 4.892 125.324 120.400 0.054 0.000 2.463 2 K HA 0.587 4.879 4.320 -0.047 0.000 0.255 2 K C -1.781 174.913 176.600 0.157 0.000 0.942 2 K CA -0.570 55.784 56.287 0.112 0.000 0.814 2 K CB 1.202 33.734 32.500 0.053 0.000 1.122 2 K HN 0.641 nan 8.250 nan 0.000 0.425 3 I N 4.014 124.708 120.570 0.207 0.000 2.390 3 I HA 0.103 4.245 4.170 -0.047 0.000 0.283 3 I C 0.572 176.843 176.117 0.256 0.000 1.016 3 I CA -0.610 60.854 61.300 0.273 0.000 1.151 3 I CB 0.940 39.099 38.000 0.266 0.000 1.293 3 I HN 0.588 nan 8.210 nan 0.000 0.458 4 S N 4.517 120.358 115.700 0.235 0.000 2.579 4 S HA 0.155 4.597 4.470 -0.047 0.000 0.275 4 S C 0.925 175.690 174.600 0.275 0.000 1.345 4 S CA -0.350 57.921 58.200 0.117 0.000 1.031 4 S CB 1.146 64.262 63.200 -0.141 0.000 0.892 4 S HN 0.521 nan 8.310 nan 0.000 0.529 5 F N 2.399 122.409 119.950 0.100 0.000 2.102 5 F HA 0.217 4.716 4.527 -0.046 0.000 0.298 5 F C 0.948 176.884 175.800 0.227 0.000 1.105 5 F CA 1.227 59.320 58.000 0.155 0.000 1.239 5 F CB -0.613 38.431 39.000 0.073 0.000 0.991 5 F HN 0.860 nan 8.300 nan 0.000 0.474 6 A N -0.464 122.333 122.820 -0.039 0.000 2.398 6 A HA 0.609 4.900 4.320 -0.047 0.000 0.301 6 A C -0.937 176.339 177.584 -0.513 0.000 1.041 6 A CA -0.161 51.751 52.037 -0.209 0.000 0.711 6 A CB 1.233 20.277 19.000 0.073 0.000 1.240 6 A HN 0.135 nan 8.150 nan 0.000 0.420 7 S N 1.504 116.694 115.700 -0.850 0.000 2.736 7 S HA 0.595 5.036 4.470 -0.047 0.000 0.285 7 S C -0.453 173.993 174.600 -0.258 0.000 1.163 7 S CA -0.451 57.259 58.200 -0.817 0.000 1.025 7 S CB 0.170 62.447 63.200 -1.537 0.000 1.030 7 S HN 0.487 nan 8.310 nan 0.000 0.486 8 F N 3.216 122.913 119.950 -0.422 0.000 2.569 8 F HA 0.275 4.773 4.527 -0.048 0.000 0.295 8 F C 2.119 177.696 175.800 -0.372 0.000 1.115 8 F CA -0.110 57.605 58.000 -0.475 0.000 1.450 8 F CB -0.804 37.889 39.000 -0.511 0.000 1.107 8 F HN 0.519 nan 8.300 nan 0.000 0.563 9 K N 1.389 121.752 120.400 -0.062 0.000 2.023 9 K HA -0.235 4.057 4.320 -0.047 0.000 0.227 9 K C -0.859 175.748 176.600 0.011 0.000 1.054 9 K CA 2.343 58.611 56.287 -0.030 0.000 0.977 9 K CB -1.698 30.747 32.500 -0.092 0.000 0.733 9 K HN 0.064 nan 8.250 nan 0.000 0.451 10 P HA -0.233 nan 4.420 nan 0.000 0.213 10 P C 1.593 178.953 177.300 0.100 0.000 1.176 10 P CA 2.280 65.427 63.100 0.077 0.000 0.919 10 P CB -0.307 31.462 31.700 0.115 0.000 0.791 11 M N -1.643 117.959 119.600 0.003 0.000 2.213 11 M HA -0.219 4.233 4.480 -0.047 0.000 0.263 11 M C 1.927 178.227 176.300 -0.000 0.000 1.062 11 M CA 1.964 57.146 55.300 -0.196 0.000 1.105 11 M CB -0.940 31.076 32.600 -0.975 0.000 1.385 11 M HN 0.031 nan 8.290 nan 0.000 0.417 12 H N 0.486 119.523 119.070 -0.056 0.000 2.321 12 H HA -0.146 4.381 4.556 -0.047 0.000 0.300 12 H C 1.735 177.076 175.328 0.022 0.000 1.087 12 H CA 1.248 57.286 56.048 -0.018 0.000 1.319 12 H CB -0.056 29.700 29.762 -0.011 0.000 1.379 12 H HN 0.467 nan 8.280 nan 0.000 0.501 13 D N 0.711 121.205 120.400 0.157 0.000 2.106 13 D HA -0.194 4.418 4.640 -0.047 0.000 0.191 13 D C 2.009 178.380 176.300 0.119 0.000 0.997 13 D CA 1.174 55.238 54.000 0.107 0.000 0.834 13 D CB -0.392 40.456 40.800 0.081 0.000 0.956 13 D HN 0.452 nan 8.370 nan 0.000 0.448 14 E N 0.133 120.417 120.200 0.141 0.000 2.136 14 E HA -0.194 4.128 4.350 -0.047 0.000 0.202 14 E C 1.879 178.561 176.600 0.136 0.000 1.019 14 E CA 1.302 57.793 56.400 0.152 0.000 0.819 14 E CB -0.039 29.802 29.700 0.235 0.000 0.739 14 E HN 0.459 nan 8.360 nan 0.000 0.458 15 I N -2.892 117.779 120.570 0.168 0.000 3.974 15 I HA 0.229 4.371 4.170 -0.047 0.000 0.334 15 I C 1.500 177.694 176.117 0.128 0.000 1.437 15 I CA -0.115 61.280 61.300 0.158 0.000 1.113 15 I CB 0.097 38.235 38.000 0.229 0.000 1.063 15 I HN -0.024 nan 8.210 nan 0.000 0.400 16 E N 2.191 122.457 120.200 0.111 0.000 2.068 16 E HA -0.343 3.979 4.350 -0.047 0.000 0.207 16 E C 2.016 178.679 176.600 0.105 0.000 1.032 16 E CA 2.994 59.437 56.400 0.071 0.000 0.839 16 E CB -0.428 29.323 29.700 0.086 0.000 0.758 16 E HN 0.692 nan 8.360 nan 0.000 0.457 17 Y N 1.154 121.486 120.300 0.053 0.000 2.128 17 Y HA -0.270 4.285 4.550 0.007 0.000 0.284 17 Y C 2.192 178.167 175.900 0.124 0.000 1.154 17 Y CA 2.312 60.456 58.100 0.072 0.000 1.149 17 Y CB -0.475 38.013 38.460 0.046 0.000 0.976 17 Y HN 0.158 nan 8.280 nan 0.000 0.505 18 E N -0.052 120.047 120.200 -0.169 0.000 2.118 18 E HA -0.211 4.110 4.350 -0.047 0.000 0.195 18 E C 1.997 178.616 176.600 0.031 0.000 0.992 18 E CA 1.641 57.940 56.400 -0.168 0.000 0.804 18 E CB -0.168 29.573 29.700 0.069 0.000 0.741 18 E HN 0.522 nan 8.360 nan 0.000 0.458 19 I N 1.324 121.928 120.570 0.058 0.000 2.202 19 I HA -0.227 3.915 4.170 -0.047 0.000 0.242 19 I C 2.264 178.473 176.117 0.154 0.000 1.091 19 I CA 1.364 62.720 61.300 0.092 0.000 1.368 19 I CB -0.997 36.938 38.000 -0.109 0.000 1.058 19 I HN 0.136 nan 8.210 nan 0.000 0.410 20 K N -0.014 120.421 120.400 0.058 0.000 2.113 20 K HA -0.241 4.051 4.320 -0.047 0.000 0.208 20 K C 2.189 178.899 176.600 0.183 0.000 1.047 20 K CA 1.661 58.000 56.287 0.086 0.000 0.928 20 K CB -0.385 32.141 32.500 0.043 0.000 0.716 20 K HN 0.224 nan 8.250 nan 0.000 0.446 21 F N 2.024 121.931 119.950 -0.072 0.000 2.186 21 F HA -0.198 4.306 4.527 -0.038 0.000 0.299 21 F C 2.272 178.094 175.800 0.037 0.000 1.090 21 F CA 1.284 59.239 58.000 -0.075 0.000 1.307 21 F CB 0.033 38.840 39.000 -0.322 0.000 1.019 21 F HN -0.177 nan 8.300 nan 0.000 0.489 22 K N 0.916 121.444 120.400 0.213 0.000 1.991 22 K HA -0.254 4.038 4.320 -0.047 0.000 0.212 22 K C 2.000 178.621 176.600 0.035 0.000 1.049 22 K CA 2.290 58.653 56.287 0.127 0.000 0.932 22 K CB -1.533 31.130 32.500 0.273 0.000 0.717 22 K HN 0.340 nan 8.250 nan 0.000 0.441 23 F N 2.058 122.079 119.950 0.118 0.000 2.025 23 F HA -0.252 4.244 4.527 -0.052 0.000 0.297 23 F C 1.846 177.660 175.800 0.022 0.000 1.132 23 F CA 2.531 60.603 58.000 0.119 0.000 1.191 23 F CB -0.553 38.600 39.000 0.255 0.000 0.963 23 F HN 0.278 nan 8.300 nan 0.000 0.481 24 E N -0.153 120.199 120.200 0.253 0.000 2.114 24 E HA -0.347 3.974 4.350 -0.047 0.000 0.199 24 E C 2.182 178.688 176.600 -0.156 0.000 1.008 24 E CA 1.658 58.086 56.400 0.045 0.000 0.810 24 E CB -0.651 29.046 29.700 -0.005 0.000 0.739 24 E HN 0.699 nan 8.360 nan 0.000 0.456 25 E N 1.031 121.041 120.200 -0.316 0.000 2.085 25 E HA -0.220 4.102 4.350 -0.047 0.000 0.194 25 E C 2.080 178.539 176.600 -0.236 0.000 0.994 25 E CA 1.151 57.345 56.400 -0.343 0.000 0.801 25 E CB -0.055 29.331 29.700 -0.523 0.000 0.743 25 E HN 0.319 nan 8.360 nan 0.000 0.453 26 I N -0.155 120.262 120.570 -0.256 0.000 2.333 26 I HA -0.181 3.961 4.170 -0.047 0.000 0.246 26 I C 2.333 178.250 176.117 -0.335 0.000 1.106 26 I CA 0.637 61.755 61.300 -0.303 0.000 1.411 26 I CB -0.333 37.462 38.000 -0.342 0.000 1.082 26 I HN 0.173 nan 8.210 nan 0.000 0.420 27 Y N 2.336 122.398 120.300 -0.395 0.000 2.207 27 Y HA -0.360 4.163 4.550 -0.046 0.000 0.287 27 Y C 2.527 178.362 175.900 -0.108 0.000 1.156 27 Y CA 2.058 60.036 58.100 -0.203 0.000 1.182 27 Y CB -0.051 38.214 38.460 -0.324 0.000 0.979 27 Y HN -0.006 nan 8.280 nan 0.000 0.521 28 K N 0.635 121.065 120.400 0.050 0.000 2.148 28 K HA -0.162 4.130 4.320 -0.047 0.000 0.204 28 K C 2.213 178.757 176.600 -0.093 0.000 1.050 28 K CA 1.523 57.820 56.287 0.017 0.000 0.942 28 K CB -0.316 32.181 32.500 -0.004 0.000 0.724 28 K HN 0.245 nan 8.250 nan 0.000 0.446 29 R N 0.346 120.743 120.500 -0.171 0.000 2.189 29 R HA 0.010 4.322 4.340 -0.047 0.000 0.218 29 R C -0.125 176.053 176.300 -0.204 0.000 1.074 29 R CA 0.764 56.755 56.100 -0.182 0.000 0.991 29 R CB -0.041 30.129 30.300 -0.217 0.000 0.883 29 R HN 0.310 nan 8.270 nan 0.000 0.457 30 N N -0.603 117.882 118.700 -0.358 0.000 2.714 30 N HA -0.258 4.454 4.740 -0.047 0.000 0.252 30 N C -1.577 173.781 175.510 -0.254 0.000 1.014 30 N CA 1.356 54.242 53.050 -0.274 0.000 0.735 30 N CB -1.115 37.367 38.487 -0.008 0.000 0.924 30 N HN 0.463 nan 8.380 nan 0.000 0.540 31 W N 0.269 120.985 121.300 -0.974 0.000 2.631 31 W HA 0.346 4.976 4.660 -0.049 0.000 0.321 31 W C -0.831 175.196 176.519 -0.820 0.000 1.004 31 W CA -0.596 56.399 57.345 -0.584 0.000 1.291 31 W CB 0.247 29.495 29.460 -0.352 0.000 1.300 31 W HN 0.018 nan 8.180 nan 0.000 0.422 32 F N 4.688 124.340 119.950 -0.497 0.000 2.706 32 F HA 0.328 4.827 4.527 -0.048 0.000 0.308 32 F C 0.622 176.195 175.800 -0.379 0.000 1.095 32 F CA 0.133 57.920 58.000 -0.355 0.000 1.244 32 F CB 0.367 39.213 39.000 -0.257 0.000 1.063 32 F HN -0.097 nan 8.300 nan 0.000 0.582 33 I N 1.105 121.374 120.570 -0.503 0.000 2.533 33 I HA 0.227 4.369 4.170 -0.047 0.000 0.290 33 I C 0.042 175.985 176.117 -0.289 0.000 1.056 33 I CA -0.951 60.158 61.300 -0.319 0.000 1.057 33 I CB 1.800 39.650 38.000 -0.250 0.000 1.240 33 I HN -0.008 nan 8.210 nan 0.000 0.423 34 L N 4.597 125.780 121.223 -0.066 0.000 3.823 34 L HA -0.265 4.047 4.340 -0.047 0.000 0.525 34 L C 0.578 177.592 176.870 0.240 0.000 1.247 34 L CA 0.448 55.330 54.840 0.069 0.000 0.776 34 L CB -1.281 40.826 42.059 0.080 0.000 1.443 34 L HN 1.018 nan 8.230 nan 0.000 0.831 35 G N -0.907 108.030 108.800 0.228 0.000 3.259 35 G HA2 0.368 4.300 3.960 -0.047 0.000 0.178 35 G HA3 0.368 4.300 3.960 -0.047 0.000 0.178 35 G C 0.405 175.393 174.900 0.148 0.000 1.129 35 G CA 0.357 45.668 45.100 0.352 0.000 0.816 35 G HN 0.189 nan 8.290 nan 0.000 0.634 36 D N 0.533 120.991 120.400 0.097 0.000 2.087 36 D HA -0.108 4.504 4.640 -0.047 0.000 0.192 36 D C 2.231 178.551 176.300 0.034 0.000 0.993 36 D CA 1.214 55.233 54.000 0.033 0.000 0.828 36 D CB -0.008 40.783 40.800 -0.014 0.000 0.968 36 D HN 0.394 nan 8.370 nan 0.000 0.448 37 E N 0.944 121.151 120.200 0.010 0.000 2.153 37 E HA -0.153 4.169 4.350 -0.047 0.000 0.194 37 E C 1.616 178.243 176.600 0.045 0.000 0.988 37 E CA 0.687 57.086 56.400 -0.003 0.000 0.811 37 E CB -0.186 29.465 29.700 -0.082 0.000 0.746 37 E HN 0.337 nan 8.360 nan 0.000 0.466 38 D N 1.123 121.553 120.400 0.050 0.000 2.084 38 D HA -0.114 4.498 4.640 -0.047 0.000 0.194 38 D C 1.914 178.299 176.300 0.141 0.000 0.990 38 D CA 1.151 55.208 54.000 0.094 0.000 0.826 38 D CB -0.090 40.758 40.800 0.079 0.000 0.971 38 D HN 0.131 nan 8.370 nan 0.000 0.453 39 K N 0.491 120.953 120.400 0.103 0.000 2.002 39 K HA -0.074 4.218 4.320 -0.047 0.000 0.209 39 K C 2.070 178.726 176.600 0.093 0.000 1.048 39 K CA 0.995 57.337 56.287 0.091 0.000 0.930 39 K CB 0.087 32.625 32.500 0.063 0.000 0.714 39 K HN 0.019 nan 8.250 nan 0.000 0.438 40 K N 0.051 120.503 120.400 0.087 0.000 2.148 40 K HA -0.131 4.160 4.320 -0.047 0.000 0.204 40 K C 2.073 178.746 176.600 0.122 0.000 1.050 40 K CA 0.953 57.288 56.287 0.080 0.000 0.942 40 K CB -0.222 32.315 32.500 0.061 0.000 0.724 40 K HN 0.126 nan 8.250 nan 0.000 0.446 41 F N 2.925 122.872 119.950 -0.005 0.000 2.146 41 F HA -0.112 4.386 4.527 -0.048 0.000 0.298 41 F C 1.970 177.806 175.800 0.060 0.000 1.096 41 F CA 1.372 59.360 58.000 -0.019 0.000 1.275 41 F CB -0.113 38.833 39.000 -0.091 0.000 1.008 41 F HN 0.018 nan 8.300 nan 0.000 0.480 42 E N -0.359 119.891 120.200 0.083 0.000 2.058 42 E HA -0.316 4.005 4.350 -0.047 0.000 0.194 42 E C 2.108 178.704 176.600 -0.008 0.000 0.997 42 E CA 1.474 57.889 56.400 0.025 0.000 0.801 42 E CB -0.343 29.436 29.700 0.131 0.000 0.746 42 E HN 0.357 nan 8.360 nan 0.000 0.450 43 Q N 1.309 121.119 119.800 0.017 0.000 2.084 43 Q HA -0.196 4.116 4.340 -0.047 0.000 0.202 43 Q C 1.596 177.577 176.000 -0.032 0.000 0.978 43 Q CA 1.822 57.628 55.803 0.005 0.000 0.844 43 Q CB 0.003 28.753 28.738 0.020 0.000 0.898 43 Q HN 0.307 nan 8.270 nan 0.000 0.426 44 E N -0.961 119.212 120.200 -0.045 0.000 2.046 44 E HA -0.126 4.196 4.350 -0.047 0.000 0.190 44 E C 1.709 178.265 176.600 -0.073 0.000 0.982 44 E CA 0.899 57.271 56.400 -0.047 0.000 0.800 44 E CB -0.306 29.380 29.700 -0.024 0.000 0.756 44 E HN 0.320 nan 8.360 nan 0.000 0.449 45 F N 1.792 121.484 119.950 -0.431 0.000 2.095 45 F HA -0.188 4.311 4.527 -0.048 0.000 0.298 45 F C 2.256 177.947 175.800 -0.182 0.000 1.104 45 F CA 1.388 59.109 58.000 -0.465 0.000 1.232 45 F CB -0.529 37.878 39.000 -0.989 0.000 0.987 45 F HN -0.047 nan 8.300 nan 0.000 0.475 46 A N -0.267 122.455 122.820 -0.163 0.000 1.940 46 A HA -0.224 4.067 4.320 -0.047 0.000 0.219 46 A C 2.029 179.509 177.584 -0.174 0.000 1.176 46 A CA 2.080 54.022 52.037 -0.158 0.000 0.631 46 A CB -1.031 17.937 19.000 -0.055 0.000 0.814 46 A HN 0.418 nan 8.150 nan 0.000 0.446 47 D N -1.775 118.552 120.400 -0.123 0.000 2.097 47 D HA -0.157 4.455 4.640 -0.047 0.000 0.195 47 D C 1.690 177.920 176.300 -0.117 0.000 0.989 47 D CA 1.476 55.417 54.000 -0.098 0.000 0.827 47 D CB -0.472 40.297 40.800 -0.052 0.000 0.966 47 D HN 0.571 nan 8.370 nan 0.000 0.456 48 Y N 0.592 120.739 120.300 -0.254 0.000 2.256 48 Y HA -0.241 4.281 4.550 -0.047 0.000 0.288 48 Y C 2.083 177.802 175.900 -0.301 0.000 1.155 48 Y CA 1.235 59.177 58.100 -0.263 0.000 1.203 48 Y CB -0.052 38.230 38.460 -0.295 0.000 0.980 48 Y HN 0.033 nan 8.280 nan 0.000 0.530 49 C N 0.515 119.620 119.300 -0.325 0.000 2.697 49 C HA 0.197 4.629 4.460 -0.047 0.000 0.267 49 C C 0.555 175.430 174.990 -0.192 0.000 1.278 49 C CA 0.501 59.352 59.018 -0.279 0.000 1.708 49 C CB -2.128 25.432 27.740 -0.300 0.000 1.860 49 C HN 0.707 nan 8.230 nan 0.000 0.589 50 N N -0.261 118.324 118.700 -0.191 0.000 2.758 50 N HA -0.130 4.582 4.740 -0.047 0.000 0.248 50 N C -0.568 174.872 175.510 -0.116 0.000 1.076 50 N CA 0.687 53.652 53.050 -0.142 0.000 0.696 50 N CB -1.072 37.338 38.487 -0.129 0.000 0.979 50 N HN 0.589 nan 8.380 nan 0.000 0.550 51 V N -4.481 115.359 119.914 -0.124 0.000 3.040 51 V HA 0.560 4.651 4.120 -0.047 0.000 0.312 51 V C 1.011 176.991 176.094 -0.189 0.000 1.115 51 V CA -0.957 61.274 62.300 -0.115 0.000 0.998 51 V CB 2.108 33.903 31.823 -0.048 0.000 1.042 51 V HN -0.084 nan 8.190 nan 0.000 0.433 52 N N 0.622 119.124 118.700 -0.330 0.000 2.043 52 N HA -0.038 4.674 4.740 -0.047 0.000 0.193 52 N C -0.058 175.065 175.510 -0.645 0.000 1.037 52 N CA 2.074 54.706 53.050 -0.697 0.000 0.851 52 N CB -0.589 37.022 38.487 -1.459 0.000 1.027 52 N HN 0.816 nan 8.380 nan 0.000 0.422 53 Y N -1.573 118.734 120.300 0.012 0.000 2.549 53 Y HA 0.535 5.056 4.550 -0.047 0.000 0.339 53 Y C -0.008 175.925 175.900 0.054 0.000 1.053 53 Y CA -1.357 56.759 58.100 0.027 0.000 1.105 53 Y CB 1.401 39.876 38.460 0.026 0.000 1.258 53 Y HN -0.137 nan 8.280 nan 0.000 0.478 54 C N 2.990 122.444 119.300 0.256 0.000 2.535 54 C HA 0.828 5.259 4.460 -0.047 0.000 0.319 54 C C -1.549 173.565 174.990 0.207 0.000 1.171 54 C CA -0.611 58.547 59.018 0.234 0.000 1.394 54 C CB -0.554 27.315 27.740 0.215 0.000 1.990 54 C HN 0.636 nan 8.230 nan 0.000 0.466 55 I N 5.183 125.875 120.570 0.203 0.000 2.447 55 I HA 0.570 4.712 4.170 -0.047 0.000 0.287 55 I C 0.873 177.112 176.117 0.203 0.000 1.023 55 I CA 0.044 61.439 61.300 0.158 0.000 1.083 55 I CB 1.458 39.517 38.000 0.097 0.000 1.245 55 I HN 0.834 nan 8.210 nan 0.000 0.434 56 G N 4.020 112.948 108.800 0.213 0.000 2.503 56 G HA2 0.562 4.494 3.960 -0.047 0.000 0.257 56 G HA3 0.562 4.494 3.960 -0.047 0.000 0.257 56 G C -0.198 174.809 174.900 0.180 0.000 1.214 56 G CA -0.201 45.051 45.100 0.253 0.000 0.839 56 G HN 0.917 nan 8.290 nan 0.000 0.559 57 C N -1.162 118.253 119.300 0.191 0.000 3.311 57 C HA 0.841 5.272 4.460 -0.047 0.000 0.366 57 C C 1.663 176.739 174.990 0.143 0.000 1.694 57 C CA 0.046 59.148 59.018 0.140 0.000 1.244 57 C CB 1.386 29.203 27.740 0.128 0.000 2.038 57 C HN 0.885 nan 8.230 nan 0.000 0.436 58 G N 0.611 109.484 108.800 0.123 0.000 2.572 58 G HA2 0.349 4.280 3.960 -0.047 0.000 0.216 58 G HA3 0.349 4.280 3.960 -0.047 0.000 0.216 58 G C 0.110 175.091 174.900 0.136 0.000 1.133 58 G CA 1.117 46.289 45.100 0.121 0.000 0.791 58 G HN 1.279 nan 8.290 nan 0.000 0.538 59 N N -4.010 114.768 118.700 0.130 0.000 3.501 59 N HA 0.312 5.024 4.740 -0.047 0.000 0.235 59 N C 0.807 176.367 175.510 0.085 0.000 1.442 59 N CA -0.034 53.090 53.050 0.124 0.000 0.872 59 N CB 0.290 38.860 38.487 0.139 0.000 1.414 59 N HN -0.080 nan 8.380 nan 0.000 0.485 60 G N -0.339 108.499 108.800 0.063 0.000 2.422 60 G HA2 -0.138 3.794 3.960 -0.047 0.000 0.218 60 G HA3 -0.138 3.794 3.960 -0.047 0.000 0.218 60 G C 0.958 175.889 174.900 0.051 0.000 1.140 60 G CA 0.691 45.805 45.100 0.024 0.000 0.775 60 G HN 0.476 nan 8.290 nan 0.000 0.545 61 L N 0.255 121.525 121.223 0.079 0.000 1.976 61 L HA -0.070 4.241 4.340 -0.047 0.000 0.209 61 L C 2.463 179.405 176.870 0.119 0.000 1.071 61 L CA 1.765 56.657 54.840 0.088 0.000 0.746 61 L CB -0.272 41.834 42.059 0.078 0.000 0.890 61 L HN 0.084 nan 8.230 nan 0.000 0.432 62 D N 0.064 120.542 120.400 0.129 0.000 2.158 62 D HA -0.212 4.399 4.640 -0.047 0.000 0.197 62 D C 2.158 178.546 176.300 0.146 0.000 0.995 62 D CA 1.394 55.497 54.000 0.173 0.000 0.846 62 D CB -0.175 40.717 40.800 0.153 0.000 0.941 62 D HN 0.502 nan 8.370 nan 0.000 0.456 63 A N 0.612 123.493 122.820 0.101 0.000 1.859 63 A HA -0.214 4.078 4.320 -0.047 0.000 0.217 63 A C 2.399 180.016 177.584 0.056 0.000 1.198 63 A CA 1.473 53.555 52.037 0.075 0.000 0.629 63 A CB -0.989 18.046 19.000 0.058 0.000 0.830 63 A HN 0.260 nan 8.150 nan 0.000 0.446 64 L N -1.566 119.692 121.223 0.058 0.000 1.989 64 L HA -0.247 4.065 4.340 -0.047 0.000 0.211 64 L C 2.728 179.643 176.870 0.074 0.000 1.071 64 L CA 1.887 56.754 54.840 0.045 0.000 0.749 64 L CB -0.900 41.184 42.059 0.041 0.000 0.890 64 L HN 0.671 nan 8.230 nan 0.000 0.431 65 H N 0.526 119.599 119.070 0.005 0.000 2.353 65 H HA -0.199 4.328 4.556 -0.047 0.000 0.298 65 H C 2.322 177.628 175.328 -0.036 0.000 1.103 65 H CA 1.736 57.768 56.048 -0.026 0.000 1.293 65 H CB 0.108 29.854 29.762 -0.027 0.000 1.372 65 H HN 0.286 nan 8.280 nan 0.000 0.501 66 L N 0.417 121.534 121.223 -0.177 0.000 2.131 66 L HA -0.174 4.138 4.340 -0.047 0.000 0.210 66 L C 2.701 179.464 176.870 -0.177 0.000 1.092 66 L CA 0.776 55.500 54.840 -0.194 0.000 0.759 66 L CB -0.216 41.816 42.059 -0.044 0.000 0.903 66 L HN 0.347 nan 8.230 nan 0.000 0.435 67 I N -0.526 119.971 120.570 -0.122 0.000 2.353 67 I HA -0.291 3.851 4.170 -0.047 0.000 0.248 67 I C 2.345 178.393 176.117 -0.116 0.000 1.119 67 I CA 1.067 62.269 61.300 -0.164 0.000 1.417 67 I CB -0.068 37.884 38.000 -0.081 0.000 1.078 67 I HN 0.215 nan 8.210 nan 0.000 0.421 68 L N 0.091 121.300 121.223 -0.023 0.000 2.056 68 L HA -0.191 4.121 4.340 -0.047 0.000 0.207 68 L C 2.622 179.503 176.870 0.018 0.000 1.078 68 L CA 1.053 55.928 54.840 0.060 0.000 0.749 68 L CB -0.618 41.464 42.059 0.038 0.000 0.901 68 L HN 0.140 nan 8.230 nan 0.000 0.433 69 K N 0.585 120.920 120.400 -0.108 0.000 2.002 69 K HA -0.084 4.207 4.320 -0.047 0.000 0.209 69 K C 2.060 178.588 176.600 -0.119 0.000 1.048 69 K CA 1.511 57.725 56.287 -0.122 0.000 0.930 69 K CB -1.043 31.318 32.500 -0.231 0.000 0.714 69 K HN 0.330 nan 8.250 nan 0.000 0.438 70 G N -0.690 107.995 108.800 -0.191 0.000 2.501 70 G HA2 -0.234 3.698 3.960 -0.047 0.000 0.220 70 G HA3 -0.234 3.698 3.960 -0.047 0.000 0.220 70 G C 1.110 175.919 174.900 -0.152 0.000 1.114 70 G CA 0.532 45.485 45.100 -0.245 0.000 0.757 70 G HN 0.238 nan 8.290 nan 0.000 0.559 71 Y N 0.205 120.460 120.300 -0.075 0.000 2.482 71 Y HA 0.168 4.690 4.550 -0.047 0.000 0.270 71 Y C 0.789 176.667 175.900 -0.037 0.000 1.152 71 Y CA -0.802 57.269 58.100 -0.048 0.000 1.292 71 Y CB 0.426 38.862 38.460 -0.038 0.000 1.070 71 Y HN 0.203 nan 8.280 nan 0.000 0.528 72 D N 0.420 120.874 120.400 0.091 0.000 2.809 72 D HA -0.191 4.421 4.640 -0.047 0.000 0.234 72 D C -0.427 175.917 176.300 0.073 0.000 1.111 72 D CA 0.588 54.625 54.000 0.062 0.000 0.726 72 D CB -1.388 39.449 40.800 0.061 0.000 1.089 72 D HN 0.259 nan 8.370 nan 0.000 0.436 73 I N -0.124 120.488 120.570 0.071 0.000 2.460 73 I HA 0.657 4.798 4.170 -0.047 0.000 0.298 73 I C 1.368 177.521 176.117 0.060 0.000 0.989 73 I CA -0.022 61.313 61.300 0.059 0.000 1.173 73 I CB 1.992 40.023 38.000 0.051 0.000 1.338 73 I HN 0.166 nan 8.210 nan 0.000 0.456 74 G N 4.200 113.038 108.800 0.063 0.000 2.512 74 G HA2 0.279 4.210 3.960 -0.047 0.000 0.186 74 G HA3 0.279 4.210 3.960 -0.047 0.000 0.186 74 G C -0.982 173.945 174.900 0.046 0.000 1.189 74 G CA -0.828 44.310 45.100 0.063 0.000 0.994 74 G HN 0.297 nan 8.290 nan 0.000 0.506 75 F N 2.007 121.980 119.950 0.038 0.000 2.642 75 F HA 0.294 4.793 4.527 -0.047 0.000 0.371 75 F C 1.743 177.557 175.800 0.023 0.000 1.120 75 F CA 2.042 60.061 58.000 0.031 0.000 1.331 75 F CB 0.355 39.374 39.000 0.031 0.000 1.044 75 F HN 1.283 nan 8.300 nan 0.000 0.594 76 G N 1.766 110.677 108.800 0.186 0.000 2.305 76 G HA2 -0.249 3.683 3.960 -0.047 0.000 0.287 76 G HA3 -0.249 3.683 3.960 -0.047 0.000 0.287 76 G C -0.663 174.276 174.900 0.066 0.000 1.036 76 G CA 0.085 45.252 45.100 0.112 0.000 0.887 76 G HN 0.676 nan 8.290 nan 0.000 0.505 77 D N -0.450 119.972 120.400 0.036 0.000 2.645 77 D HA 0.542 5.154 4.640 -0.047 0.000 0.228 77 D C -0.061 176.227 176.300 -0.019 0.000 1.148 77 D CA -0.374 53.633 54.000 0.012 0.000 0.860 77 D CB 1.585 42.394 40.800 0.015 0.000 1.548 77 D HN 0.378 nan 8.370 nan 0.000 0.460 78 E N 0.160 120.341 120.200 -0.032 0.000 2.312 78 E HA 0.637 4.959 4.350 -0.047 0.000 0.267 78 E C -1.153 175.401 176.600 -0.078 0.000 0.894 78 E CA -1.012 55.352 56.400 -0.060 0.000 0.773 78 E CB 2.928 32.594 29.700 -0.055 0.000 1.241 78 E HN 0.002 nan 8.360 nan 0.000 0.432 79 V N 3.015 122.860 119.914 -0.113 0.000 2.623 79 V HA 0.313 4.405 4.120 -0.047 0.000 0.304 79 V C -0.309 175.680 176.094 -0.175 0.000 1.054 79 V CA -0.679 61.547 62.300 -0.122 0.000 0.882 79 V CB 1.623 33.387 31.823 -0.098 0.000 1.002 79 V HN 0.632 nan 8.190 nan 0.000 0.424 80 I N 5.561 126.038 120.570 -0.156 0.000 2.556 80 I HA 0.391 4.532 4.170 -0.047 0.000 0.284 80 I C -0.008 176.012 176.117 -0.162 0.000 1.114 80 I CA 0.229 61.428 61.300 -0.169 0.000 1.418 80 I CB 1.174 39.092 38.000 -0.136 0.000 1.394 80 I HN 0.575 nan 8.210 nan 0.000 0.552 81 V N 5.062 124.869 119.914 -0.177 0.000 3.049 81 V HA 0.634 4.726 4.120 -0.047 0.000 0.309 81 V C -2.858 173.209 176.094 -0.045 0.000 1.148 81 V CA -2.380 59.849 62.300 -0.119 0.000 0.990 81 V CB 1.984 33.729 31.823 -0.130 0.000 1.039 81 V HN 0.447 nan 8.190 nan 0.000 0.430 82 P HA 0.224 nan 4.420 nan 0.000 0.276 82 P C 1.046 178.332 177.300 -0.024 0.000 1.235 82 P CA 0.505 63.591 63.100 -0.024 0.000 0.772 82 P CB 1.343 33.018 31.700 -0.042 0.000 0.871 83 S N 2.495 118.145 115.700 -0.082 0.000 2.420 83 S HA -0.213 4.228 4.470 -0.047 0.000 0.237 83 S C 1.150 175.608 174.600 -0.236 0.000 1.023 83 S CA 1.356 59.362 58.200 -0.324 0.000 0.991 83 S CB -1.051 61.904 63.200 -0.407 0.000 0.792 83 S HN 0.610 nan 8.310 nan 0.000 0.488 84 N N 0.804 119.462 118.700 -0.071 0.000 2.251 84 N HA 0.100 4.812 4.740 -0.047 0.000 0.217 84 N C 0.162 175.712 175.510 0.067 0.000 1.124 84 N CA 0.162 53.224 53.050 0.019 0.000 0.843 84 N CB -0.187 38.364 38.487 0.106 0.000 1.024 84 N HN 0.374 nan 8.380 nan 0.000 0.501 85 T N -0.045 114.509 114.554 0.001 0.000 2.754 85 T HA 0.247 4.569 4.350 -0.047 0.000 0.286 85 T C -0.431 174.255 174.700 -0.023 0.000 0.997 85 T CA -0.607 61.512 62.100 0.032 0.000 0.982 85 T CB 0.255 69.111 68.868 -0.020 0.000 1.027 85 T HN 0.113 nan 8.240 nan 0.000 0.529 86 F N 2.643 122.468 119.950 -0.207 0.000 2.518 86 F HA 0.265 4.764 4.527 -0.046 0.000 0.359 86 F C 1.324 176.938 175.800 -0.310 0.000 1.118 86 F CA -0.941 56.736 58.000 -0.539 0.000 1.287 86 F CB 0.020 38.784 39.000 -0.393 0.000 1.132 86 F HN 0.602 nan 8.300 nan 0.000 0.587 87 I N 4.957 124.862 120.570 -1.109 0.000 2.530 87 I HA -0.241 3.901 4.170 -0.047 0.000 0.257 87 I C 2.024 177.772 176.117 -0.616 0.000 1.179 87 I CA 1.694 62.541 61.300 -0.754 0.000 1.440 87 I CB -0.235 37.326 38.000 -0.732 0.000 1.087 87 I HN 0.814 nan 8.210 nan 0.000 0.440 88 A N -0.058 122.227 122.820 -0.893 0.000 1.940 88 A HA -0.243 4.048 4.320 -0.047 0.000 0.219 88 A C 2.245 179.785 177.584 -0.072 0.000 1.176 88 A CA 2.460 54.360 52.037 -0.228 0.000 0.631 88 A CB -1.263 17.908 19.000 0.285 0.000 0.814 88 A HN 0.498 nan 8.150 nan 0.000 0.446 89 T N 0.084 114.601 114.554 -0.061 0.000 2.881 89 T HA 0.024 4.346 4.350 -0.047 0.000 0.270 89 T C 2.050 176.716 174.700 -0.057 0.000 1.068 89 T CA 1.429 63.501 62.100 -0.047 0.000 1.131 89 T CB -0.284 68.551 68.868 -0.054 0.000 0.871 89 T HN 0.611 nan 8.240 nan 0.000 0.479 90 A N 1.115 123.886 122.820 -0.081 0.000 1.878 90 A HA 0.214 4.506 4.320 -0.047 0.000 0.213 90 A C 2.241 179.859 177.584 0.056 0.000 1.192 90 A CA 0.540 52.550 52.037 -0.045 0.000 0.619 90 A CB -0.679 18.236 19.000 -0.142 0.000 0.837 90 A HN 0.408 nan 8.150 nan 0.000 0.446 91 L N -0.270 120.977 121.223 0.041 0.000 1.963 91 L HA -0.319 3.993 4.340 -0.047 0.000 0.220 91 L C 3.107 179.995 176.870 0.030 0.000 1.076 91 L CA 1.553 56.406 54.840 0.022 0.000 0.772 91 L CB -0.947 41.060 42.059 -0.087 0.000 0.892 91 L HN 0.446 nan 8.230 nan 0.000 0.435 92 A N -0.180 122.660 122.820 0.033 0.000 1.923 92 A HA -0.278 4.014 4.320 -0.047 0.000 0.222 92 A C 2.287 179.940 177.584 0.115 0.000 1.258 92 A CA 2.853 54.950 52.037 0.100 0.000 0.670 92 A CB -1.276 17.784 19.000 0.101 0.000 0.834 92 A HN 0.263 nan 8.150 nan 0.000 0.470 93 V N -0.593 119.353 119.914 0.054 0.000 2.216 93 V HA -0.246 3.846 4.120 -0.047 0.000 0.243 93 V C 2.702 178.809 176.094 0.023 0.000 1.044 93 V CA 2.399 64.712 62.300 0.023 0.000 0.995 93 V CB -1.182 30.619 31.823 -0.036 0.000 0.633 93 V HN 0.607 nan 8.190 nan 0.000 0.446 94 S N -1.314 114.406 115.700 0.033 0.000 2.400 94 S HA -0.330 4.111 4.470 -0.047 0.000 0.234 94 S C 1.786 176.384 174.600 -0.004 0.000 1.049 94 S CA 2.218 60.423 58.200 0.007 0.000 1.039 94 S CB -0.729 62.505 63.200 0.057 0.000 0.856 94 S HN 0.681 nan 8.310 nan 0.000 0.465 95 Y N 2.013 122.226 120.300 -0.144 0.000 2.465 95 Y HA -0.212 4.310 4.550 -0.047 0.000 0.289 95 Y C 2.521 178.362 175.900 -0.098 0.000 1.150 95 Y CA 1.114 59.078 58.100 -0.228 0.000 1.293 95 Y CB -0.072 38.094 38.460 -0.491 0.000 0.977 95 Y HN 0.487 nan 8.280 nan 0.000 0.556 96 T N -4.624 109.945 114.554 0.025 0.000 3.044 96 T HA 0.373 4.695 4.350 -0.047 0.000 0.250 96 T C 1.503 176.081 174.700 -0.202 0.000 1.081 96 T CA 0.612 62.719 62.100 0.011 0.000 1.040 96 T CB 0.626 69.522 68.868 0.046 0.000 0.962 96 T HN 0.444 nan 8.240 nan 0.000 0.506 97 G N 1.501 110.032 108.800 -0.448 0.000 2.313 97 G HA2 -0.031 3.901 3.960 -0.047 0.000 0.215 97 G HA3 -0.031 3.901 3.960 -0.047 0.000 0.215 97 G C 0.591 175.137 174.900 -0.590 0.000 1.023 97 G CA -0.133 44.274 45.100 -1.155 0.000 0.626 97 G HN 1.110 nan 8.290 nan 0.000 0.503 98 A N 0.525 123.176 122.820 -0.281 0.000 2.532 98 A HA 0.463 4.755 4.320 -0.047 0.000 0.248 98 A C 0.488 177.998 177.584 -0.125 0.000 1.118 98 A CA 0.985 52.939 52.037 -0.138 0.000 0.805 98 A CB 0.170 19.127 19.000 -0.071 0.000 1.068 98 A HN 0.399 nan 8.150 nan 0.000 0.518 99 K N 1.321 121.666 120.400 -0.092 0.000 2.394 99 K HA 0.395 4.687 4.320 -0.047 0.000 0.260 99 K C -2.961 173.548 176.600 -0.152 0.000 0.967 99 K CA -1.900 54.333 56.287 -0.089 0.000 0.855 99 K CB 1.781 34.247 32.500 -0.056 0.000 1.101 99 K HN 0.441 nan 8.250 nan 0.000 0.433 100 P HA 0.234 nan 4.420 nan 0.000 0.276 100 P C -0.384 176.525 177.300 -0.651 0.000 1.230 100 P CA -0.417 62.439 63.100 -0.407 0.000 0.776 100 P CB 0.714 32.154 31.700 -0.433 0.000 0.888 101 I N 4.036 124.240 120.570 -0.610 0.000 2.436 101 I HA 0.342 4.484 4.170 -0.047 0.000 0.289 101 I C 0.144 175.899 176.117 -0.605 0.000 1.010 101 I CA -1.445 59.532 61.300 -0.538 0.000 1.098 101 I CB 0.508 38.382 38.000 -0.209 0.000 1.266 101 I HN 0.208 nan 8.210 nan 0.000 0.434 102 F N 5.376 125.232 119.950 -0.156 0.000 2.396 102 F HA 0.527 5.026 4.527 -0.047 0.000 0.343 102 F C 0.518 176.248 175.800 -0.115 0.000 1.104 102 F CA -0.698 57.138 58.000 -0.273 0.000 1.161 102 F CB 0.918 39.478 39.000 -0.734 0.000 1.146 102 F HN 0.012 nan 8.300 nan 0.000 0.522 103 V N 2.662 122.614 119.914 0.063 0.000 2.588 103 V HA 0.241 4.332 4.120 -0.047 0.000 0.304 103 V C -0.074 176.045 176.094 0.042 0.000 1.042 103 V CA -1.190 61.142 62.300 0.052 0.000 0.877 103 V CB 1.664 33.483 31.823 -0.007 0.000 0.996 103 V HN 0.672 nan 8.190 nan 0.000 0.425 104 E N 5.594 125.840 120.200 0.076 0.000 2.390 104 E HA 0.253 4.575 4.350 -0.047 0.000 0.261 104 E C -2.312 174.308 176.600 0.033 0.000 1.076 104 E CA -1.251 55.185 56.400 0.061 0.000 0.905 104 E CB 1.046 30.798 29.700 0.088 0.000 0.984 104 E HN 0.420 nan 8.360 nan 0.000 0.427 105 P HA 0.085 nan 4.420 nan 0.000 0.297 105 P C -0.731 176.585 177.300 0.026 0.000 1.307 105 P CA -0.384 62.737 63.100 0.035 0.000 0.773 105 P CB 0.612 32.353 31.700 0.068 0.000 1.265 106 D N -0.086 120.320 120.400 0.011 0.000 2.373 106 D HA 0.116 4.727 4.640 -0.047 0.000 0.227 106 D C 1.142 177.395 176.300 -0.079 0.000 1.091 106 D CA -0.605 53.386 54.000 -0.014 0.000 0.840 106 D CB 0.174 40.975 40.800 0.002 0.000 1.060 106 D HN 0.208 nan 8.370 nan 0.000 0.502 107 I N 3.799 124.319 120.570 -0.083 0.000 2.479 107 I HA -0.285 3.856 4.170 -0.047 0.000 0.258 107 I C 1.773 177.639 176.117 -0.417 0.000 1.165 107 I CA 1.156 62.344 61.300 -0.187 0.000 1.422 107 I CB 0.221 38.180 38.000 -0.068 0.000 1.087 107 I HN 0.354 nan 8.210 nan 0.000 0.441 108 R N -0.646 119.704 120.500 -0.250 0.000 2.276 108 R HA -0.031 4.280 4.340 -0.047 0.000 0.203 108 R C 1.697 177.838 176.300 -0.266 0.000 1.017 108 R CA 1.488 57.447 56.100 -0.234 0.000 1.010 108 R CB -0.173 30.069 30.300 -0.097 0.000 0.900 108 R HN 0.534 nan 8.270 nan 0.000 0.469 109 T N -5.855 108.540 114.554 -0.264 0.000 2.986 109 T HA 0.076 4.397 4.350 -0.047 0.000 0.264 109 T C 0.392 175.108 174.700 0.027 0.000 0.964 109 T CA -0.356 61.696 62.100 -0.080 0.000 0.895 109 T CB 0.084 68.976 68.868 0.041 0.000 1.163 109 T HN 0.296 nan 8.240 nan 0.000 0.517 110 Y N 0.739 121.107 120.300 0.114 0.000 4.841 110 Y HA -0.200 4.321 4.550 -0.047 0.000 0.242 110 Y C 0.064 175.970 175.900 0.009 0.000 1.002 110 Y CA 0.350 58.517 58.100 0.111 0.000 2.011 110 Y CB -2.184 36.432 38.460 0.259 0.000 1.554 110 Y HN 0.339 nan 8.280 nan 0.000 0.618 111 N N 0.427 119.183 118.700 0.094 0.000 2.292 111 N HA 0.404 5.116 4.740 -0.047 0.000 0.303 111 N C -0.321 175.204 175.510 0.025 0.000 1.140 111 N CA -0.825 52.252 53.050 0.046 0.000 0.788 111 N CB 1.526 40.050 38.487 0.061 0.000 1.361 111 N HN 0.212 nan 8.380 nan 0.000 0.489 112 I N 1.040 121.606 120.570 -0.006 0.000 3.089 112 I HA -0.214 3.928 4.170 -0.047 0.000 0.321 112 I C 0.186 176.298 176.117 -0.007 0.000 1.222 112 I CA 0.804 62.094 61.300 -0.016 0.000 1.452 112 I CB 0.261 38.231 38.000 -0.049 0.000 1.321 112 I HN 0.364 nan 8.210 nan 0.000 0.539 113 D N 10.312 130.713 120.400 0.000 0.000 2.352 113 D HA 0.156 4.768 4.640 -0.047 0.000 0.245 113 D C -1.625 174.668 176.300 -0.012 0.000 1.224 113 D CA -2.058 51.944 54.000 0.003 0.000 0.879 113 D CB 1.412 42.217 40.800 0.008 0.000 1.057 113 D HN 0.287 nan 8.370 nan 0.000 0.491 114 P HA -0.230 nan 4.420 nan 0.000 0.215 114 P C 1.493 178.776 177.300 -0.029 0.000 1.163 114 P CA 1.719 64.800 63.100 -0.032 0.000 0.894 114 P CB -0.054 31.629 31.700 -0.028 0.000 0.791 115 S N -0.908 114.784 115.700 -0.013 0.000 2.461 115 S HA -0.171 4.271 4.470 -0.047 0.000 0.246 115 S C 1.747 176.336 174.600 -0.017 0.000 1.007 115 S CA 1.220 59.414 58.200 -0.010 0.000 0.976 115 S CB -1.552 61.649 63.200 0.002 0.000 0.763 115 S HN 0.105 nan 8.310 nan 0.000 0.508 116 L N -0.347 120.864 121.223 -0.019 0.000 2.509 116 L HA 0.260 4.572 4.340 -0.047 0.000 0.222 116 L C 1.974 178.821 176.870 -0.040 0.000 1.123 116 L CA 0.191 55.019 54.840 -0.020 0.000 0.856 116 L CB -0.309 41.746 42.059 -0.006 0.000 0.985 116 L HN 0.314 nan 8.230 nan 0.000 0.456 117 I N -0.097 120.435 120.570 -0.064 0.000 2.277 117 I HA -0.224 3.918 4.170 -0.047 0.000 0.243 117 I C 2.480 178.503 176.117 -0.156 0.000 1.094 117 I CA 1.090 62.329 61.300 -0.102 0.000 1.393 117 I CB -0.159 37.770 38.000 -0.117 0.000 1.078 117 I HN 0.176 nan 8.210 nan 0.000 0.417 118 E N 0.885 120.977 120.200 -0.180 0.000 2.065 118 E HA -0.273 4.049 4.350 -0.047 0.000 0.201 118 E C 2.204 178.691 176.600 -0.188 0.000 1.016 118 E CA 2.110 58.344 56.400 -0.276 0.000 0.818 118 E CB -0.018 29.581 29.700 -0.168 0.000 0.749 118 E HN 0.526 nan 8.360 nan 0.000 0.453 119 S N 0.105 115.746 115.700 -0.098 0.000 2.462 119 S HA -0.174 4.268 4.470 -0.047 0.000 0.243 119 S C 1.806 176.373 174.600 -0.054 0.000 1.003 119 S CA 0.953 59.119 58.200 -0.055 0.000 0.970 119 S CB -0.083 63.099 63.200 -0.031 0.000 0.762 119 S HN 0.390 nan 8.310 nan 0.000 0.510 120 A N 0.742 123.514 122.820 -0.079 0.000 2.169 120 A HA 0.425 4.716 4.320 -0.047 0.000 0.210 120 A C 0.830 178.364 177.584 -0.084 0.000 1.168 120 A CA -0.325 51.675 52.037 -0.060 0.000 0.813 120 A CB -0.245 18.722 19.000 -0.056 0.000 0.861 120 A HN 0.481 nan 8.150 nan 0.000 0.481 121 I N 1.515 121.999 120.570 -0.144 0.000 2.692 121 I HA 0.232 4.374 4.170 -0.047 0.000 0.284 121 I C 0.923 177.007 176.117 -0.055 0.000 1.159 121 I CA 0.537 61.745 61.300 -0.152 0.000 1.423 121 I CB 0.893 38.686 38.000 -0.346 0.000 1.380 121 I HN 0.373 nan 8.210 nan 0.000 0.580 122 T N 0.671 115.213 114.554 -0.019 0.000 2.754 122 T HA 0.290 4.612 4.350 -0.047 0.000 0.296 122 T C 0.538 175.259 174.700 0.036 0.000 1.205 122 T CA -0.730 61.381 62.100 0.018 0.000 1.009 122 T CB 1.414 70.286 68.868 0.007 0.000 1.368 122 T HN 0.500 nan 8.240 nan 0.000 0.509 123 E N 0.748 120.970 120.200 0.036 0.000 2.171 123 E HA -0.098 4.223 4.350 -0.047 0.000 0.197 123 E C 1.703 178.317 176.600 0.023 0.000 0.997 123 E CA 1.542 57.962 56.400 0.033 0.000 0.810 123 E CB -0.283 29.432 29.700 0.025 0.000 0.738 123 E HN 0.640 nan 8.360 nan 0.000 0.467 124 K N 0.377 120.787 120.400 0.016 0.000 2.314 124 K HA 0.094 4.386 4.320 -0.047 0.000 0.198 124 K C 0.417 177.015 176.600 -0.003 0.000 1.045 124 K CA 0.422 56.715 56.287 0.009 0.000 0.988 124 K CB -0.127 32.378 32.500 0.009 0.000 0.783 124 K HN 0.080 nan 8.250 nan 0.000 0.484 125 T N 2.036 116.585 114.554 -0.009 0.000 2.946 125 T HA -0.017 4.305 4.350 -0.047 0.000 0.312 125 T C 0.936 175.622 174.700 -0.023 0.000 1.066 125 T CA 0.650 62.733 62.100 -0.028 0.000 1.138 125 T CB 0.759 69.604 68.868 -0.037 0.000 1.014 125 T HN 0.009 nan 8.240 nan 0.000 0.544 126 K N 0.229 120.603 120.400 -0.043 0.000 2.603 126 K HA 0.573 4.865 4.320 -0.047 0.000 0.205 126 K C 0.163 176.713 176.600 -0.083 0.000 1.500 126 K CA 0.341 56.596 56.287 -0.053 0.000 1.059 126 K CB 0.993 33.468 32.500 -0.041 0.000 1.416 126 K HN 0.755 nan 8.250 nan 0.000 0.562 127 A N 0.087 122.859 122.820 -0.081 0.000 2.602 127 A HA 0.738 5.030 4.320 -0.047 0.000 0.290 127 A C -1.584 175.944 177.584 -0.094 0.000 1.114 127 A CA -0.628 51.353 52.037 -0.093 0.000 0.683 127 A CB 1.026 19.974 19.000 -0.086 0.000 1.281 127 A HN 0.007 nan 8.150 nan 0.000 0.416 128 I N 0.790 121.302 120.570 -0.096 0.000 2.498 128 I HA 0.403 4.545 4.170 -0.047 0.000 0.290 128 I C -1.081 174.973 176.117 -0.106 0.000 1.032 128 I CA -0.350 60.886 61.300 -0.107 0.000 1.073 128 I CB 1.898 39.832 38.000 -0.110 0.000 1.251 128 I HN 0.475 nan 8.210 nan 0.000 0.426 129 I N 5.665 126.165 120.570 -0.116 0.000 2.337 129 I HA 0.368 4.509 4.170 -0.047 0.000 0.285 129 I C 0.400 176.414 176.117 -0.172 0.000 1.041 129 I CA -0.352 60.870 61.300 -0.131 0.000 1.199 129 I CB 1.399 39.327 38.000 -0.119 0.000 1.370 129 I HN 0.590 nan 8.210 nan 0.000 0.470 130 A N 7.068 129.758 122.820 -0.216 0.000 2.309 130 A HA 0.592 4.884 4.320 -0.047 0.000 0.290 130 A C -0.178 177.143 177.584 -0.438 0.000 1.206 130 A CA -0.314 51.561 52.037 -0.270 0.000 0.850 130 A CB 0.428 19.276 19.000 -0.253 0.000 1.118 130 A HN 0.464 nan 8.150 nan 0.000 0.523 131 V N 4.245 123.946 119.914 -0.356 0.000 2.539 131 V HA 0.265 4.356 4.120 -0.047 0.000 0.292 131 V C -0.197 175.660 176.094 -0.394 0.000 1.045 131 V CA -0.646 61.420 62.300 -0.389 0.000 0.945 131 V CB 1.258 32.957 31.823 -0.206 0.000 0.993 131 V HN 0.842 nan 8.190 nan 0.000 0.464 132 H N 4.573 123.548 119.070 -0.157 0.000 2.724 132 H HA 0.386 4.914 4.556 -0.047 0.000 0.278 132 H C -0.422 174.810 175.328 -0.161 0.000 1.159 132 H CA -0.717 55.244 56.048 -0.145 0.000 1.254 132 H CB 1.252 30.927 29.762 -0.145 0.000 1.412 132 H HN 0.326 nan 8.280 nan 0.000 0.488 133 L N 3.503 124.652 121.223 -0.124 0.000 2.350 133 L HA 0.065 4.377 4.340 -0.047 0.000 0.275 133 L C 0.097 176.838 176.870 -0.214 0.000 1.099 133 L CA 0.222 54.859 54.840 -0.337 0.000 0.808 133 L CB -0.031 41.629 42.059 -0.665 0.000 1.149 133 L HN 0.540 nan 8.230 nan 0.000 0.442 134 Y N 2.083 122.499 120.300 0.194 0.000 4.782 134 Y HA -0.221 4.300 4.550 -0.048 0.000 0.273 134 Y C 1.375 177.434 175.900 0.265 0.000 0.984 134 Y CA 1.115 59.372 58.100 0.262 0.000 1.897 134 Y CB -2.138 36.438 38.460 0.193 0.000 1.230 134 Y HN 0.878 nan 8.280 nan 0.000 0.470 135 G N 0.121 108.998 108.800 0.129 0.000 2.145 135 G HA2 0.026 3.958 3.960 -0.047 0.000 0.145 135 G HA3 0.026 3.958 3.960 -0.047 0.000 0.145 135 G C -0.224 174.360 174.900 -0.527 0.000 1.017 135 G CA 0.077 45.152 45.100 -0.042 0.000 0.682 135 G HN 0.878 nan 8.290 nan 0.000 0.504 136 Q N -0.335 119.125 119.800 -0.567 0.000 2.315 136 Q HA 0.747 5.059 4.340 -0.047 0.000 0.273 136 Q C -3.211 172.729 176.000 -0.100 0.000 1.053 136 Q CA -2.228 53.282 55.803 -0.489 0.000 0.817 136 Q CB 3.082 31.348 28.738 -0.787 0.000 1.326 136 Q HN 0.088 nan 8.270 nan 0.000 0.423 137 P HA 0.126 nan 4.420 nan 0.000 0.272 137 P C -0.819 176.648 177.300 0.279 0.000 1.240 137 P CA -0.039 63.124 63.100 0.106 0.000 0.791 137 P CB 0.569 32.288 31.700 0.032 0.000 0.978 138 A N 0.997 123.973 122.820 0.261 0.000 2.313 138 A HA 0.162 4.454 4.320 -0.047 0.000 0.261 138 A C 0.416 177.884 177.584 -0.194 0.000 1.090 138 A CA -0.120 51.946 52.037 0.049 0.000 0.807 138 A CB -0.267 18.698 19.000 -0.059 0.000 1.055 138 A HN 0.500 nan 8.150 nan 0.000 0.492 139 D N 2.251 122.535 120.400 -0.192 0.000 2.551 139 D HA 0.129 4.741 4.640 -0.047 0.000 0.223 139 D C 1.177 177.238 176.300 -0.397 0.000 1.144 139 D CA -0.215 53.554 54.000 -0.384 0.000 1.025 139 D CB -0.049 40.676 40.800 -0.125 0.000 1.085 139 D HN 0.345 nan 8.370 nan 0.000 0.506 140 M N 0.874 119.992 119.600 -0.803 0.000 2.144 140 M HA -0.171 4.280 4.480 -0.047 0.000 0.260 140 M C 1.268 177.374 176.300 -0.323 0.000 1.067 140 M CA 1.151 56.080 55.300 -0.619 0.000 1.095 140 M CB -0.526 31.587 32.600 -0.812 0.000 1.365 140 M HN 0.276 nan 8.290 nan 0.000 0.406 141 D N 0.420 120.711 120.400 -0.182 0.000 2.144 141 D HA -0.141 4.470 4.640 -0.047 0.000 0.199 141 D C 2.017 178.299 176.300 -0.030 0.000 0.984 141 D CA 1.074 55.064 54.000 -0.016 0.000 0.834 141 D CB 0.012 40.871 40.800 0.098 0.000 0.955 141 D HN 0.442 nan 8.370 nan 0.000 0.465 142 E N 0.473 120.649 120.200 -0.041 0.000 2.072 142 E HA -0.066 4.255 4.350 -0.047 0.000 0.190 142 E C 2.520 179.091 176.600 -0.049 0.000 0.982 142 E CA 0.297 56.680 56.400 -0.029 0.000 0.803 142 E CB -0.011 29.677 29.700 -0.021 0.000 0.755 142 E HN 0.407 nan 8.360 nan 0.000 0.453 143 I N 1.225 121.742 120.570 -0.088 0.000 2.226 143 I HA -0.245 3.897 4.170 -0.047 0.000 0.245 143 I C 2.439 178.512 176.117 -0.074 0.000 1.100 143 I CA 1.074 62.318 61.300 -0.093 0.000 1.374 143 I CB -0.525 37.396 38.000 -0.131 0.000 1.057 143 I HN 0.029 nan 8.210 nan 0.000 0.413 144 K N 1.073 121.427 120.400 -0.077 0.000 2.000 144 K HA -0.243 4.049 4.320 -0.047 0.000 0.218 144 K C 2.276 178.863 176.600 -0.021 0.000 1.053 144 K CA 1.803 58.059 56.287 -0.052 0.000 0.946 144 K CB -0.291 32.180 32.500 -0.048 0.000 0.723 144 K HN 0.097 nan 8.250 nan 0.000 0.446 145 R N 0.575 121.068 120.500 -0.011 0.000 2.179 145 R HA -0.257 4.055 4.340 -0.047 0.000 0.238 145 R C 2.218 178.541 176.300 0.039 0.000 1.119 145 R CA 2.609 58.716 56.100 0.012 0.000 0.915 145 R CB -0.699 29.608 30.300 0.012 0.000 0.870 145 R HN 0.226 nan 8.270 nan 0.000 0.432 146 I N 0.381 120.972 120.570 0.035 0.000 2.194 146 I HA -0.310 3.831 4.170 -0.047 0.000 0.246 146 I C 2.647 178.828 176.117 0.107 0.000 1.093 146 I CA 1.476 62.819 61.300 0.072 0.000 1.355 146 I CB -0.465 37.515 38.000 -0.034 0.000 1.046 146 I HN 0.386 nan 8.210 nan 0.000 0.413 147 A N 0.574 123.410 122.820 0.028 0.000 1.877 147 A HA -0.246 4.045 4.320 -0.047 0.000 0.216 147 A C 2.379 179.997 177.584 0.056 0.000 1.186 147 A CA 1.789 53.838 52.037 0.021 0.000 0.620 147 A CB -0.540 18.443 19.000 -0.027 0.000 0.822 147 A HN 0.311 nan 8.150 nan 0.000 0.443 148 K N -0.321 120.101 120.400 0.037 0.000 1.969 148 K HA -0.262 4.029 4.320 -0.047 0.000 0.223 148 K C 2.188 178.811 176.600 0.038 0.000 1.048 148 K CA 2.093 58.394 56.287 0.023 0.000 0.983 148 K CB -0.322 32.185 32.500 0.011 0.000 0.738 148 K HN 0.406 nan 8.250 nan 0.000 0.446 149 K N -0.415 120.017 120.400 0.054 0.000 2.169 149 K HA -0.264 4.028 4.320 -0.047 0.000 0.213 149 K C 1.727 178.246 176.600 -0.135 0.000 1.050 149 K CA 2.345 58.631 56.287 -0.002 0.000 0.935 149 K CB -0.306 32.268 32.500 0.122 0.000 0.722 149 K HN 0.349 nan 8.250 nan 0.000 0.468 150 Y N -0.911 119.368 120.300 -0.035 0.000 2.449 150 Y HA 0.163 4.685 4.550 -0.047 0.000 0.254 150 Y C 0.194 176.068 175.900 -0.044 0.000 1.140 150 Y CA 0.122 58.200 58.100 -0.036 0.000 1.272 150 Y CB 0.475 38.912 38.460 -0.039 0.000 1.114 150 Y HN 0.226 nan 8.280 nan 0.000 0.525 151 N N 0.926 119.665 118.700 0.066 0.000 2.771 151 N HA -0.167 4.545 4.740 -0.047 0.000 0.249 151 N C -1.502 174.006 175.510 -0.004 0.000 1.069 151 N CA 0.204 53.258 53.050 0.007 0.000 0.688 151 N CB -1.172 37.303 38.487 -0.019 0.000 0.928 151 N HN 0.202 nan 8.380 nan 0.000 0.551 152 L N 0.001 121.222 121.223 -0.002 0.000 2.334 152 L HA 0.488 4.800 4.340 -0.047 0.000 0.272 152 L C 0.736 177.543 176.870 -0.104 0.000 1.020 152 L CA -1.050 53.759 54.840 -0.051 0.000 0.812 152 L CB 1.281 43.316 42.059 -0.039 0.000 1.264 152 L HN -0.015 nan 8.230 nan 0.000 0.439 153 K N 2.373 122.664 120.400 -0.182 0.000 2.249 153 K HA 0.369 4.661 4.320 -0.047 0.000 0.280 153 K C -0.730 175.791 176.600 -0.132 0.000 1.033 153 K CA -0.548 55.591 56.287 -0.248 0.000 0.946 153 K CB 1.662 33.831 32.500 -0.552 0.000 1.005 153 K HN 0.273 nan 8.250 nan 0.000 0.469 154 L N 4.702 125.879 121.223 -0.078 0.000 2.298 154 L HA 0.467 4.778 4.340 -0.047 0.000 0.284 154 L C -0.890 175.966 176.870 -0.024 0.000 1.013 154 L CA -0.223 54.581 54.840 -0.060 0.000 0.824 154 L CB 0.716 42.735 42.059 -0.066 0.000 1.221 154 L HN 0.473 nan 8.230 nan 0.000 0.418 155 I N 4.102 124.650 120.570 -0.036 0.000 2.404 155 I HA 0.391 4.533 4.170 -0.047 0.000 0.293 155 I C -0.099 175.950 176.117 -0.113 0.000 0.992 155 I CA -0.693 60.592 61.300 -0.026 0.000 1.149 155 I CB 1.683 39.682 38.000 -0.002 0.000 1.315 155 I HN 0.597 nan 8.210 nan 0.000 0.446 156 E N 4.030 124.152 120.200 -0.129 0.000 2.313 156 E HA 0.119 4.441 4.350 -0.047 0.000 0.276 156 E C -0.842 175.571 176.600 -0.311 0.000 1.031 156 E CA -0.398 55.851 56.400 -0.252 0.000 0.857 156 E CB 1.334 30.974 29.700 -0.100 0.000 1.040 156 E HN 0.390 nan 8.360 nan 0.000 0.408 157 D N 2.118 122.266 120.400 -0.421 0.000 2.473 157 D HA 0.235 4.846 4.640 -0.047 0.000 0.226 157 D C -0.618 175.441 176.300 -0.402 0.000 1.089 157 D CA -0.587 53.220 54.000 -0.322 0.000 0.883 157 D CB 0.886 41.547 40.800 -0.233 0.000 1.029 157 D HN 0.423 nan 8.370 nan 0.000 0.517 158 A N 3.120 125.646 122.820 -0.490 0.000 2.577 158 A HA 0.498 4.789 4.320 -0.047 0.000 0.280 158 A C 1.770 179.053 177.584 -0.502 0.000 1.331 158 A CA 0.359 52.103 52.037 -0.489 0.000 0.935 158 A CB -0.100 18.425 19.000 -0.791 0.000 1.082 158 A HN 0.560 nan 8.150 nan 0.000 0.525 159 A N 0.061 122.684 122.820 -0.328 0.000 1.986 159 A HA -0.212 4.080 4.320 -0.047 0.000 0.220 159 A C 1.722 179.209 177.584 -0.162 0.000 1.171 159 A CA 1.690 53.612 52.037 -0.191 0.000 0.640 159 A CB -0.264 18.656 19.000 -0.133 0.000 0.811 159 A HN 0.625 nan 8.150 nan 0.000 0.451 160 Q N -1.819 117.854 119.800 -0.211 0.000 2.189 160 Q HA 0.502 4.813 4.340 -0.047 0.000 0.221 160 Q C 0.449 176.451 176.000 0.004 0.000 0.848 160 Q CA 0.338 55.965 55.803 -0.292 0.000 1.007 160 Q CB 0.593 29.175 28.738 -0.261 0.000 1.116 160 Q HN 0.556 nan 8.270 nan 0.000 0.481 161 A N -0.280 122.546 122.820 0.011 0.000 2.624 161 A HA 0.183 4.474 4.320 -0.047 0.000 0.287 161 A C -0.749 176.999 177.584 0.273 0.000 1.087 161 A CA -0.527 51.587 52.037 0.128 0.000 0.964 161 A CB -0.141 18.883 19.000 0.040 0.000 1.231 161 A HN 0.362 nan 8.150 nan 0.000 0.551 162 H N 0.258 119.590 119.070 0.436 0.000 3.237 162 H HA 0.248 4.776 4.556 -0.046 0.000 0.263 162 H C 1.524 177.093 175.328 0.402 0.000 0.854 162 H CA 1.817 58.154 56.048 0.481 0.000 1.416 162 H CB -0.061 29.937 29.762 0.392 0.000 1.432 162 H HN 0.811 nan 8.280 nan 0.000 0.529 163 G N 2.262 111.393 108.800 0.552 0.000 2.132 163 G HA2 -0.315 3.617 3.960 -0.047 0.000 0.234 163 G HA3 -0.315 3.617 3.960 -0.047 0.000 0.234 163 G C 0.467 175.530 174.900 0.272 0.000 0.989 163 G CA 0.175 45.574 45.100 0.499 0.000 0.676 163 G HN 0.813 nan 8.290 nan 0.000 0.522 164 S N -0.446 115.377 115.700 0.206 0.000 2.601 164 S HA 0.779 5.220 4.470 -0.047 0.000 0.271 164 S C 0.384 175.013 174.600 0.049 0.000 1.305 164 S CA -0.527 57.733 58.200 0.099 0.000 1.022 164 S CB 0.544 63.756 63.200 0.020 0.000 0.940 164 S HN 0.671 nan 8.310 nan 0.000 0.525 165 L N 3.862 125.117 121.223 0.053 0.000 2.365 165 L HA 0.508 4.820 4.340 -0.047 0.000 0.273 165 L C -1.238 175.701 176.870 0.115 0.000 1.000 165 L CA -1.005 53.869 54.840 0.056 0.000 0.819 165 L CB 1.473 43.555 42.059 0.038 0.000 1.284 165 L HN 0.709 nan 8.230 nan 0.000 0.418 166 Y N 2.949 123.237 120.300 -0.019 0.000 2.356 166 Y HA 0.290 4.812 4.550 -0.048 0.000 0.334 166 Y C 0.302 176.213 175.900 0.017 0.000 0.958 166 Y CA -1.134 56.975 58.100 0.016 0.000 1.196 166 Y CB 0.926 39.336 38.460 -0.085 0.000 1.137 166 Y HN 0.623 nan 8.280 nan 0.000 0.485 167 K N 4.760 124.920 120.400 -0.400 0.000 3.077 167 K HA -0.224 4.068 4.320 -0.047 0.000 0.264 167 K C 0.900 177.439 176.600 -0.101 0.000 1.008 167 K CA 1.160 57.269 56.287 -0.298 0.000 0.740 167 K CB -1.453 30.779 32.500 -0.447 0.000 1.273 167 K HN 1.309 nan 8.250 nan 0.000 0.477 168 G N -1.206 107.566 108.800 -0.046 0.000 2.179 168 G HA2 -0.337 3.595 3.960 -0.047 0.000 0.260 168 G HA3 -0.337 3.595 3.960 -0.047 0.000 0.260 168 G C 0.066 174.959 174.900 -0.012 0.000 0.977 168 G CA 0.627 45.715 45.100 -0.021 0.000 0.641 168 G HN 0.301 nan 8.290 nan 0.000 0.533 169 M N -0.176 119.433 119.600 0.016 0.000 2.664 169 M HA 0.543 4.995 4.480 -0.047 0.000 0.314 169 M C 0.097 176.399 176.300 0.004 0.000 1.200 169 M CA -1.027 54.277 55.300 0.006 0.000 0.916 169 M CB 1.626 34.245 32.600 0.032 0.000 1.717 169 M HN -0.197 nan 8.290 nan 0.000 0.470 170 K N 1.643 122.016 120.400 -0.045 0.000 2.368 170 K HA 0.278 4.570 4.320 -0.047 0.000 0.282 170 K C -0.823 175.766 176.600 -0.018 0.000 1.035 170 K CA -0.203 56.050 56.287 -0.057 0.000 0.973 170 K CB 0.812 33.225 32.500 -0.144 0.000 0.957 170 K HN 0.500 nan 8.250 nan 0.000 0.474 171 V N 2.407 122.315 119.914 -0.010 0.000 2.694 171 V HA 0.092 4.184 4.120 -0.047 0.000 0.306 171 V C 1.575 177.755 176.094 0.144 0.000 1.054 171 V CA 1.887 64.152 62.300 -0.059 0.000 1.161 171 V CB 0.547 32.283 31.823 -0.146 0.000 0.916 171 V HN 1.119 nan 8.190 nan 0.000 0.490 172 G N 3.913 112.785 108.800 0.121 0.000 2.391 172 G HA2 -0.231 3.700 3.960 -0.047 0.000 0.204 172 G HA3 -0.231 3.700 3.960 -0.047 0.000 0.204 172 G C 0.789 175.748 174.900 0.098 0.000 1.012 172 G CA 0.425 45.661 45.100 0.226 0.000 0.651 172 G HN 1.298 nan 8.290 nan 0.000 0.494 173 S N 0.514 116.236 115.700 0.036 0.000 2.575 173 S HA 0.530 4.971 4.470 -0.047 0.000 0.237 173 S C 1.679 176.278 174.600 -0.000 0.000 0.975 173 S CA 0.459 58.663 58.200 0.007 0.000 0.960 173 S CB -0.112 63.074 63.200 -0.024 0.000 0.822 173 S HN 0.524 nan 8.310 nan 0.000 0.472 174 L N 0.069 121.289 121.223 -0.006 0.000 2.585 174 L HA 0.482 4.794 4.340 -0.047 0.000 0.226 174 L C 1.468 178.313 176.870 -0.040 0.000 1.113 174 L CA 0.167 54.984 54.840 -0.038 0.000 0.876 174 L CB -0.331 41.667 42.059 -0.102 0.000 1.072 174 L HN 0.477 nan 8.230 nan 0.000 0.468 175 G N -0.970 107.823 108.800 -0.012 0.000 3.356 175 G HA2 0.145 4.077 3.960 -0.047 0.000 0.178 175 G HA3 0.145 4.077 3.960 -0.047 0.000 0.178 175 G C -0.160 174.754 174.900 0.023 0.000 1.130 175 G CA -0.040 45.051 45.100 -0.013 0.000 0.800 175 G HN -0.133 nan 8.290 nan 0.000 0.669 176 D N 0.210 120.640 120.400 0.050 0.000 2.338 176 D HA 0.426 5.038 4.640 -0.047 0.000 0.208 176 D C 0.773 177.159 176.300 0.144 0.000 0.997 176 D CA 1.146 55.212 54.000 0.110 0.000 0.880 176 D CB 1.192 42.078 40.800 0.143 0.000 0.980 176 D HN 0.494 nan 8.370 nan 0.000 0.509 177 A N -0.063 122.825 122.820 0.113 0.000 2.599 177 A HA 0.655 4.947 4.320 -0.047 0.000 0.294 177 A C -1.629 175.984 177.584 0.047 0.000 1.055 177 A CA -0.273 51.817 52.037 0.089 0.000 0.683 177 A CB 1.275 20.314 19.000 0.066 0.000 1.278 177 A HN 0.045 nan 8.150 nan 0.000 0.412 178 A N 0.060 122.910 122.820 0.050 0.000 2.384 178 A HA 0.962 5.253 4.320 -0.047 0.000 0.312 178 A C 0.139 177.705 177.584 -0.029 0.000 1.113 178 A CA -0.196 51.816 52.037 -0.041 0.000 0.779 178 A CB 1.678 20.636 19.000 -0.071 0.000 1.307 178 A HN 2.297 nan 8.150 nan 0.000 0.436 179 G N -0.307 108.377 108.800 -0.193 0.000 2.495 179 G HA2 0.657 4.588 3.960 -0.047 0.000 0.318 179 G HA3 0.657 4.588 3.960 -0.047 0.000 0.318 179 G C -1.347 173.396 174.900 -0.262 0.000 1.257 179 G CA -0.358 44.685 45.100 -0.095 0.000 0.962 179 G HN 0.405 nan 8.290 nan 0.000 0.483 180 F N 0.257 120.145 119.950 -0.103 0.000 2.576 180 F HA 0.662 5.162 4.527 -0.046 0.000 0.313 180 F C 0.461 176.011 175.800 -0.417 0.000 1.078 180 F CA -0.790 57.055 58.000 -0.259 0.000 0.921 180 F CB 2.918 41.761 39.000 -0.261 0.000 1.232 180 F HN 0.475 nan 8.300 nan 0.000 0.459 181 S N 1.318 116.955 115.700 -0.104 0.000 2.501 181 S HA 0.608 5.050 4.470 -0.047 0.000 0.301 181 S C -0.695 173.872 174.600 -0.055 0.000 1.096 181 S CA -0.350 57.800 58.200 -0.083 0.000 1.063 181 S CB 0.498 63.733 63.200 0.058 0.000 1.042 181 S HN 0.446 nan 8.310 nan 0.000 0.494 182 F N 3.136 123.244 119.950 0.264 0.000 2.764 182 F HA 0.309 4.809 4.527 -0.045 0.000 0.310 182 F C 0.147 176.029 175.800 0.135 0.000 1.124 182 F CA -1.193 56.889 58.000 0.137 0.000 1.252 182 F CB -0.708 38.309 39.000 0.028 0.000 1.010 182 F HN 0.688 nan 8.300 nan 0.000 0.518 183 Y N 3.472 123.881 120.300 0.181 0.000 2.890 183 Y HA -0.013 4.509 4.550 -0.046 0.000 0.341 183 Y C -1.343 174.656 175.900 0.166 0.000 1.269 183 Y CA -1.272 56.923 58.100 0.158 0.000 1.517 183 Y CB 0.512 39.047 38.460 0.125 0.000 1.314 183 Y HN -0.052 nan 8.280 nan 0.000 0.622 184 P HA -0.284 nan 4.420 nan 0.000 0.218 184 P C 0.575 177.831 177.300 -0.074 0.000 1.154 184 P CA 3.215 66.211 63.100 -0.172 0.000 0.872 184 P CB -0.079 31.549 31.700 -0.121 0.000 0.790 185 A N -2.421 120.500 122.820 0.169 0.000 2.259 185 A HA -0.019 4.272 4.320 -0.047 0.000 0.208 185 A C 0.969 178.798 177.584 0.408 0.000 1.201 185 A CA 0.624 52.894 52.037 0.387 0.000 0.824 185 A CB -0.575 18.817 19.000 0.655 0.000 0.838 185 A HN 0.042 nan 8.150 nan 0.000 0.485 186 K N -0.272 120.296 120.400 0.279 0.000 2.140 186 K HA 0.161 4.453 4.320 -0.047 0.000 0.237 186 K C 0.357 177.026 176.600 0.115 0.000 1.045 186 K CA -0.351 56.066 56.287 0.217 0.000 0.896 186 K CB 0.047 32.603 32.500 0.094 0.000 1.122 186 K HN 0.153 nan 8.250 nan 0.000 0.503 187 N N -0.214 118.565 118.700 0.131 0.000 2.223 187 N HA -0.131 4.581 4.740 -0.047 0.000 0.185 187 N C -0.023 175.511 175.510 0.040 0.000 1.016 187 N CA 0.703 53.857 53.050 0.173 0.000 0.863 187 N CB 0.010 38.703 38.487 0.343 0.000 0.983 187 N HN 0.176 nan 8.380 nan 0.000 0.429 188 L N 0.378 121.454 121.223 -0.245 0.000 2.384 188 L HA 0.582 4.893 4.340 -0.047 0.000 0.261 188 L C -0.257 176.546 176.870 -0.111 0.000 1.024 188 L CA -0.648 54.108 54.840 -0.140 0.000 0.899 188 L CB 0.740 42.712 42.059 -0.145 0.000 1.243 188 L HN -0.061 nan 8.230 nan 0.000 0.449 189 G N 1.952 110.717 108.800 -0.058 0.000 2.416 189 G HA2 0.524 4.456 3.960 -0.047 0.000 0.329 189 G HA3 0.524 4.456 3.960 -0.047 0.000 0.329 189 G C -0.335 174.555 174.900 -0.017 0.000 1.173 189 G CA 0.017 45.106 45.100 -0.019 0.000 0.929 189 G HN 0.711 nan 8.290 nan 0.000 0.475 190 S N 0.967 116.687 115.700 0.034 0.000 2.640 190 S HA 0.334 4.775 4.470 -0.047 0.000 0.262 190 S C 0.751 175.363 174.600 0.021 0.000 1.232 190 S CA -0.627 57.586 58.200 0.022 0.000 0.988 190 S CB 0.685 63.927 63.200 0.071 0.000 1.034 190 S HN 0.406 nan 8.310 nan 0.000 0.569 191 L N 1.169 122.426 121.223 0.058 0.000 2.928 191 L HA 0.463 4.775 4.340 -0.047 0.000 0.246 191 L C 0.911 177.818 176.870 0.061 0.000 1.239 191 L CA -0.060 54.782 54.840 0.004 0.000 1.035 191 L CB -0.679 41.302 42.059 -0.131 0.000 1.360 191 L HN 1.002 nan 8.230 nan 0.000 0.529 192 G N -1.490 107.346 108.800 0.060 0.000 2.450 192 G HA2 0.081 4.012 3.960 -0.047 0.000 0.273 192 G HA3 0.081 4.012 3.960 -0.047 0.000 0.273 192 G C -1.765 173.179 174.900 0.073 0.000 1.221 192 G CA -0.552 44.585 45.100 0.062 0.000 0.900 192 G HN -0.128 nan 8.290 nan 0.000 0.483 193 D N 0.530 120.995 120.400 0.109 0.000 2.256 193 D HA 0.568 5.180 4.640 -0.047 0.000 0.250 193 D C 0.176 176.579 176.300 0.172 0.000 1.093 193 D CA 0.782 54.879 54.000 0.162 0.000 0.882 193 D CB 1.522 42.421 40.800 0.164 0.000 1.185 193 D HN 0.800 nan 8.370 nan 0.000 0.437 194 G N -0.075 108.861 108.800 0.227 0.000 2.673 194 G HA2 0.620 4.551 3.960 -0.047 0.000 0.292 194 G HA3 0.620 4.551 3.960 -0.047 0.000 0.292 194 G C -0.919 174.153 174.900 0.286 0.000 1.450 194 G CA -0.475 44.795 45.100 0.284 0.000 0.837 194 G HN 0.596 nan 8.290 nan 0.000 0.505 195 G N -1.461 107.509 108.800 0.282 0.000 2.600 195 G HA2 1.035 4.966 3.960 -0.047 0.000 0.293 195 G HA3 1.035 4.966 3.960 -0.047 0.000 0.293 195 G C -1.150 173.831 174.900 0.134 0.000 1.408 195 G CA 0.262 45.335 45.100 -0.046 0.000 0.782 195 G HN 2.120 nan 8.290 nan 0.000 0.482 196 A N -1.431 121.428 122.820 0.065 0.000 2.597 196 A HA 0.762 5.054 4.320 -0.047 0.000 0.292 196 A C -1.546 176.211 177.584 0.289 0.000 1.057 196 A CA -0.375 51.832 52.037 0.284 0.000 0.674 196 A CB 1.267 20.568 19.000 0.502 0.000 1.278 196 A HN 1.637 nan 8.150 nan 0.000 0.416 197 V N 0.558 120.639 119.914 0.278 0.000 2.815 197 V HA 0.814 4.906 4.120 -0.047 0.000 0.314 197 V C -0.201 176.076 176.094 0.305 0.000 1.064 197 V CA -0.237 62.213 62.300 0.250 0.000 0.952 197 V CB 1.713 33.609 31.823 0.122 0.000 1.020 197 V HN 1.717 nan 8.190 nan 0.000 0.439 198 V N 0.425 120.517 119.914 0.296 0.000 2.760 198 V HA 0.981 5.073 4.120 -0.047 0.000 0.309 198 V C -0.762 175.441 176.094 0.182 0.000 1.077 198 V CA -0.094 62.361 62.300 0.259 0.000 0.910 198 V CB 1.760 33.746 31.823 0.272 0.000 1.008 198 V HN 1.009 nan 8.190 nan 0.000 0.424 199 T N 2.150 116.812 114.554 0.181 0.000 2.802 199 T HA 0.453 4.774 4.350 -0.047 0.000 0.311 199 T C -0.302 174.529 174.700 0.218 0.000 1.405 199 T CA -0.236 61.966 62.100 0.170 0.000 1.016 199 T CB 2.172 71.127 68.868 0.146 0.000 1.352 199 T HN 0.762 nan 8.240 nan 0.000 0.498 200 N N 1.009 119.808 118.700 0.164 0.000 2.322 200 N HA 0.133 4.845 4.740 -0.047 0.000 0.181 200 N C -0.189 175.515 175.510 0.323 0.000 1.088 200 N CA 0.058 53.166 53.050 0.096 0.000 0.885 200 N CB 0.251 38.754 38.487 0.026 0.000 1.013 200 N HN 0.607 nan 8.380 nan 0.000 0.472 201 D N 1.520 122.090 120.400 0.283 0.000 2.398 201 D HA -0.036 4.576 4.640 -0.047 0.000 0.250 201 D C 1.214 177.577 176.300 0.104 0.000 1.287 201 D CA 0.105 54.226 54.000 0.201 0.000 0.992 201 D CB 0.466 41.345 40.800 0.131 0.000 1.071 201 D HN 0.123 nan 8.370 nan 0.000 0.514 202 K N 3.246 123.707 120.400 0.100 0.000 2.074 202 K HA -0.211 4.080 4.320 -0.047 0.000 0.209 202 K C 0.745 177.175 176.600 -0.282 0.000 1.048 202 K CA 1.450 57.508 56.287 -0.382 0.000 0.926 202 K CB 0.229 32.654 32.500 -0.125 0.000 0.713 202 K HN 0.271 nan 8.250 nan 0.000 0.444 203 D N 0.848 121.184 120.400 -0.107 0.000 2.097 203 D HA -0.159 4.453 4.640 -0.047 0.000 0.197 203 D C 1.947 178.179 176.300 -0.112 0.000 0.984 203 D CA 1.019 54.970 54.000 -0.081 0.000 0.826 203 D CB -0.356 40.434 40.800 -0.016 0.000 0.973 203 D HN 0.218 nan 8.370 nan 0.000 0.460 204 L N 1.013 122.172 121.223 -0.107 0.000 2.042 204 L HA -0.150 4.162 4.340 -0.047 0.000 0.210 204 L C 2.060 178.808 176.870 -0.203 0.000 1.076 204 L CA 2.001 56.726 54.840 -0.191 0.000 0.749 204 L CB -0.738 41.162 42.059 -0.265 0.000 0.893 204 L HN -0.023 nan 8.230 nan 0.000 0.432 205 A N -0.476 122.226 122.820 -0.196 0.000 1.851 205 A HA -0.247 4.044 4.320 -0.047 0.000 0.216 205 A C 2.145 179.620 177.584 -0.182 0.000 1.195 205 A CA 1.902 53.817 52.037 -0.203 0.000 0.622 205 A CB -0.882 17.904 19.000 -0.356 0.000 0.831 205 A HN 0.617 nan 8.150 nan 0.000 0.444 206 E N -0.538 119.539 120.200 -0.205 0.000 2.114 206 E HA -0.294 4.028 4.350 -0.047 0.000 0.199 206 E C 2.120 178.672 176.600 -0.080 0.000 1.008 206 E CA 1.755 58.079 56.400 -0.127 0.000 0.810 206 E CB -0.193 29.442 29.700 -0.109 0.000 0.739 206 E HN 0.690 nan 8.360 nan 0.000 0.456 207 K N 0.949 121.280 120.400 -0.116 0.000 2.001 207 K HA -0.127 4.165 4.320 -0.047 0.000 0.208 207 K C 2.167 178.632 176.600 -0.225 0.000 1.048 207 K CA 1.093 57.264 56.287 -0.193 0.000 0.932 207 K CB -0.061 32.275 32.500 -0.274 0.000 0.715 207 K HN 0.034 nan 8.250 nan 0.000 0.437 208 I N 1.288 121.743 120.570 -0.190 0.000 2.264 208 I HA -0.294 3.848 4.170 -0.047 0.000 0.248 208 I C 2.555 178.621 176.117 -0.085 0.000 1.111 208 I CA 1.217 62.428 61.300 -0.148 0.000 1.382 208 I CB -0.448 37.480 38.000 -0.120 0.000 1.060 208 I HN 0.307 nan 8.210 nan 0.000 0.418 209 K N 1.171 121.532 120.400 -0.065 0.000 2.001 209 K HA -0.228 4.063 4.320 -0.047 0.000 0.214 209 K C 2.226 178.815 176.600 -0.018 0.000 1.050 209 K CA 1.919 58.191 56.287 -0.025 0.000 0.934 209 K CB -0.249 32.240 32.500 -0.017 0.000 0.718 209 K HN 0.300 nan 8.250 nan 0.000 0.443 210 A N 1.512 124.330 122.820 -0.003 0.000 1.892 210 A HA -0.189 4.102 4.320 -0.047 0.000 0.218 210 A C 2.292 179.877 177.584 0.001 0.000 1.188 210 A CA 1.581 53.646 52.037 0.047 0.000 0.631 210 A CB -0.791 18.322 19.000 0.189 0.000 0.822 210 A HN 0.309 nan 8.150 nan 0.000 0.447 211 L N 0.524 121.688 121.223 -0.099 0.000 2.079 211 L HA -0.216 4.095 4.340 -0.047 0.000 0.210 211 L C 2.960 179.738 176.870 -0.153 0.000 1.081 211 L CA 1.641 56.347 54.840 -0.223 0.000 0.752 211 L CB -0.483 41.381 42.059 -0.325 0.000 0.896 211 L HN 0.650 nan 8.230 nan 0.000 0.433 212 S N -1.099 114.576 115.700 -0.042 0.000 2.447 212 S HA -0.149 4.293 4.470 -0.047 0.000 0.233 212 S C 1.209 175.740 174.600 -0.115 0.000 1.006 212 S CA 0.951 59.153 58.200 0.003 0.000 0.957 212 S CB -0.365 62.848 63.200 0.023 0.000 0.773 212 S HN 0.393 nan 8.310 nan 0.000 0.507 213 N N 0.169 118.798 118.700 -0.120 0.000 3.040 213 N HA 0.268 4.980 4.740 -0.047 0.000 0.305 213 N C -1.053 174.456 175.510 -0.002 0.000 1.611 213 N CA -0.957 51.981 53.050 -0.188 0.000 1.049 213 N CB -0.934 37.550 38.487 -0.004 0.000 1.342 213 N HN 0.392 nan 8.380 nan 0.000 0.497 214 Y N -1.000 119.346 120.300 0.076 0.000 4.604 214 Y HA -0.306 4.216 4.550 -0.047 0.000 0.230 214 Y C 1.436 177.435 175.900 0.165 0.000 1.066 214 Y CA 0.682 58.870 58.100 0.147 0.000 1.990 214 Y CB -1.703 36.945 38.460 0.313 0.000 1.619 214 Y HN 0.411 nan 8.280 nan 0.000 0.649 215 G N 0.152 109.034 108.800 0.137 0.000 2.160 215 G HA2 -0.246 3.685 3.960 -0.047 0.000 0.251 215 G HA3 -0.246 3.685 3.960 -0.047 0.000 0.251 215 G C 0.004 175.000 174.900 0.159 0.000 1.008 215 G CA 0.504 45.720 45.100 0.194 0.000 0.724 215 G HN 1.072 nan 8.290 nan 0.000 0.514 216 S N -1.048 114.689 115.700 0.062 0.000 2.449 216 S HA 0.636 5.077 4.470 -0.047 0.000 0.310 216 S C 0.857 175.439 174.600 -0.031 0.000 1.096 216 S CA 0.040 58.179 58.200 -0.102 0.000 1.095 216 S CB 1.820 64.783 63.200 -0.394 0.000 1.007 216 S HN 0.318 nan 8.310 nan 0.000 0.474 217 E N 2.297 122.478 120.200 -0.031 0.000 2.307 217 E HA 0.152 4.474 4.350 -0.047 0.000 0.195 217 E C 0.264 176.840 176.600 -0.040 0.000 0.975 217 E CA 0.232 56.622 56.400 -0.017 0.000 0.878 217 E CB 0.309 30.002 29.700 -0.013 0.000 0.845 217 E HN 0.714 nan 8.360 nan 0.000 0.488 218 K N 0.046 120.411 120.400 -0.058 0.000 2.536 218 K HA 0.259 4.551 4.320 -0.047 0.000 0.269 218 K C -0.819 175.746 176.600 -0.058 0.000 0.965 218 K CA -0.882 55.363 56.287 -0.071 0.000 0.860 218 K CB 1.470 33.899 32.500 -0.118 0.000 1.423 218 K HN -0.348 nan 8.250 nan 0.000 0.438 219 K N 1.828 122.167 120.400 -0.100 0.000 2.550 219 K HA -0.102 4.189 4.320 -0.047 0.000 0.280 219 K C -0.220 176.390 176.600 0.016 0.000 0.987 219 K CA 1.246 57.403 56.287 -0.217 0.000 1.048 219 K CB -0.464 31.739 32.500 -0.494 0.000 0.879 219 K HN 0.774 nan 8.250 nan 0.000 0.491 220 Y N -1.085 119.268 120.300 0.089 0.000 4.916 220 Y HA -0.357 4.165 4.550 -0.047 0.000 0.247 220 Y C 0.047 175.959 175.900 0.021 0.000 0.962 220 Y CA 0.680 58.835 58.100 0.093 0.000 1.933 220 Y CB -1.388 37.136 38.460 0.106 0.000 1.451 220 Y HN 0.671 nan 8.280 nan 0.000 0.539 221 H N 0.327 119.437 119.070 0.066 0.000 2.511 221 H HA 0.415 4.943 4.556 -0.047 0.000 0.328 221 H C -0.299 174.954 175.328 -0.124 0.000 1.044 221 H CA -0.567 55.500 56.048 0.032 0.000 1.212 221 H CB 0.571 30.328 29.762 -0.009 0.000 1.428 221 H HN 0.154 nan 8.280 nan 0.000 0.483 222 H N 5.533 124.619 119.070 0.026 0.000 2.673 222 H HA 0.129 4.657 4.556 -0.047 0.000 0.293 222 H C 1.127 176.412 175.328 -0.072 0.000 1.065 222 H CA -0.214 55.837 56.048 0.005 0.000 1.236 222 H CB 1.433 31.203 29.762 0.013 0.000 1.389 222 H HN 0.719 nan 8.280 nan 0.000 0.481 223 I N -0.674 119.831 120.570 -0.108 0.000 3.251 223 I HA 0.098 4.240 4.170 -0.047 0.000 0.277 223 I C -0.668 175.105 176.117 -0.573 0.000 1.268 223 I CA 0.588 61.658 61.300 -0.383 0.000 1.449 223 I CB 0.090 37.759 38.000 -0.553 0.000 1.083 223 I HN 0.179 nan 8.210 nan 0.000 0.464 224 Y N 0.249 120.559 120.300 0.016 0.000 2.644 224 Y HA 0.490 5.011 4.550 -0.047 0.000 0.338 224 Y C -0.168 175.700 175.900 -0.053 0.000 1.119 224 Y CA -1.329 56.750 58.100 -0.034 0.000 1.060 224 Y CB 0.752 39.159 38.460 -0.090 0.000 1.294 224 Y HN -0.331 nan 8.280 nan 0.000 0.472 225 K N 1.378 121.831 120.400 0.089 0.000 2.737 225 K HA 0.288 4.579 4.320 -0.047 0.000 0.251 225 K C 0.537 176.966 176.600 -0.285 0.000 1.280 225 K CA -0.099 56.181 56.287 -0.010 0.000 1.219 225 K CB -0.370 32.158 32.500 0.046 0.000 1.587 225 K HN 0.788 nan 8.250 nan 0.000 0.279 226 G N 0.197 108.779 108.800 -0.364 0.000 2.441 226 G HA2 0.283 4.214 3.960 -0.047 0.000 0.258 226 G HA3 0.283 4.214 3.960 -0.047 0.000 0.258 226 G C -0.208 174.047 174.900 -1.075 0.000 1.487 226 G CA -0.073 44.451 45.100 -0.960 0.000 1.058 226 G HN 0.315 nan 8.290 nan 0.000 0.552 227 F N -2.456 117.533 119.950 0.063 0.000 3.578 227 F HA 0.466 4.965 4.527 -0.048 0.000 0.328 227 F C -0.473 175.266 175.800 -0.101 0.000 1.214 227 F CA -1.079 56.949 58.000 0.048 0.000 0.929 227 F CB 1.004 40.040 39.000 0.059 0.000 1.612 227 F HN 0.402 nan 8.300 nan 0.000 0.524 228 N N -0.099 118.701 118.700 0.168 0.000 2.581 228 N HA 0.419 5.130 4.740 -0.047 0.000 0.279 228 N C -1.864 173.659 175.510 0.021 0.000 1.124 228 N CA -0.036 52.936 53.050 -0.130 0.000 0.833 228 N CB 1.707 40.056 38.487 -0.231 0.000 1.338 228 N HN 0.691 nan 8.380 nan 0.000 0.533 229 S N 3.840 119.557 115.700 0.028 0.000 2.381 229 S HA 0.510 4.952 4.470 -0.047 0.000 0.193 229 S C -1.001 173.632 174.600 0.055 0.000 1.287 229 S CA -0.724 57.521 58.200 0.075 0.000 1.199 229 S CB 0.003 63.284 63.200 0.134 0.000 1.214 229 S HN 0.573 nan 8.310 nan 0.000 0.444 230 R N 1.420 121.940 120.500 0.032 0.000 2.902 230 R HA 0.645 4.957 4.340 -0.047 0.000 0.258 230 R C -1.277 175.057 176.300 0.057 0.000 1.071 230 R CA -1.110 55.012 56.100 0.037 0.000 1.024 230 R CB 1.127 31.425 30.300 -0.002 0.000 1.184 230 R HN 0.435 nan 8.270 nan 0.000 0.492 231 L N 1.921 123.181 121.223 0.062 0.000 2.276 231 L HA 0.279 4.591 4.340 -0.047 0.000 0.286 231 L C -0.937 175.932 176.870 -0.001 0.000 1.024 231 L CA -0.436 54.436 54.840 0.053 0.000 0.826 231 L CB 0.898 43.009 42.059 0.087 0.000 1.211 231 L HN 0.427 nan 8.230 nan 0.000 0.422 232 D N 3.635 124.030 120.400 -0.008 0.000 2.474 232 D HA -0.073 4.539 4.640 -0.047 0.000 0.232 232 D C 0.976 177.224 176.300 -0.087 0.000 1.177 232 D CA 0.150 54.130 54.000 -0.032 0.000 0.876 232 D CB 0.793 41.587 40.800 -0.010 0.000 1.208 232 D HN 0.558 nan 8.370 nan 0.000 0.464 233 E N 0.713 120.859 120.200 -0.090 0.000 2.118 233 E HA -0.136 4.186 4.350 -0.047 0.000 0.195 233 E C 2.187 178.642 176.600 -0.242 0.000 0.992 233 E CA 0.584 56.901 56.400 -0.139 0.000 0.804 233 E CB -0.024 29.589 29.700 -0.145 0.000 0.741 233 E HN 0.474 nan 8.360 nan 0.000 0.458 234 L N 0.808 121.881 121.223 -0.250 0.000 1.994 234 L HA -0.239 4.072 4.340 -0.047 0.000 0.208 234 L C 2.627 179.000 176.870 -0.828 0.000 1.071 234 L CA 1.113 55.630 54.840 -0.539 0.000 0.745 234 L CB -0.447 41.443 42.059 -0.282 0.000 0.892 234 L HN 0.058 nan 8.230 nan 0.000 0.431 235 Q N -0.097 119.500 119.800 -0.338 0.000 2.084 235 Q HA -0.173 4.138 4.340 -0.047 0.000 0.202 235 Q C 2.408 178.203 176.000 -0.341 0.000 0.978 235 Q CA 1.848 57.558 55.803 -0.156 0.000 0.844 235 Q CB -0.669 28.038 28.738 -0.050 0.000 0.898 235 Q HN 0.533 nan 8.270 nan 0.000 0.426 236 A N 0.679 123.251 122.820 -0.412 0.000 1.972 236 A HA -0.074 4.218 4.320 -0.047 0.000 0.219 236 A C 2.327 179.650 177.584 -0.434 0.000 1.169 236 A CA 1.767 53.462 52.037 -0.571 0.000 0.635 236 A CB -0.954 17.860 19.000 -0.310 0.000 0.810 236 A HN 0.450 nan 8.150 nan 0.000 0.446 237 G N -1.235 107.344 108.800 -0.369 0.000 2.394 237 G HA2 -0.063 3.869 3.960 -0.047 0.000 0.215 237 G HA3 -0.063 3.869 3.960 -0.047 0.000 0.215 237 G C 1.255 176.101 174.900 -0.089 0.000 1.165 237 G CA 0.923 45.870 45.100 -0.254 0.000 0.784 237 G HN 0.381 nan 8.290 nan 0.000 0.535 238 F N 0.996 120.869 119.950 -0.128 0.000 2.216 238 F HA 0.105 4.602 4.527 -0.051 0.000 0.300 238 F C 2.576 178.276 175.800 -0.167 0.000 1.085 238 F CA 0.163 58.100 58.000 -0.104 0.000 1.326 238 F CB -0.732 38.208 39.000 -0.099 0.000 1.027 238 F HN 0.049 nan 8.300 nan 0.000 0.497 239 L N -0.733 120.378 121.223 -0.188 0.000 2.109 239 L HA -0.144 4.167 4.340 -0.047 0.000 0.207 239 L C 2.608 179.393 176.870 -0.142 0.000 1.086 239 L CA 0.996 55.600 54.840 -0.394 0.000 0.760 239 L CB -0.562 40.745 42.059 -1.254 0.000 0.910 239 L HN 0.002 nan 8.230 nan 0.000 0.437 240 R N -0.253 120.199 120.500 -0.079 0.000 2.083 240 R HA -0.146 4.166 4.340 -0.047 0.000 0.237 240 R C 2.253 178.546 176.300 -0.012 0.000 1.137 240 R CA 1.541 57.672 56.100 0.052 0.000 0.951 240 R CB -0.713 29.619 30.300 0.054 0.000 0.851 240 R HN 0.191 nan 8.270 nan 0.000 0.434 241 V N 1.587 121.517 119.914 0.027 0.000 2.261 241 V HA -0.270 3.822 4.120 -0.047 0.000 0.246 241 V C 2.200 178.267 176.094 -0.044 0.000 1.047 241 V CA 1.811 64.136 62.300 0.042 0.000 1.015 241 V CB -0.459 31.472 31.823 0.180 0.000 0.642 241 V HN 0.321 nan 8.190 nan 0.000 0.446 242 K N -0.366 120.062 120.400 0.046 0.000 2.152 242 K HA -0.183 4.108 4.320 -0.047 0.000 0.206 242 K C 2.072 178.564 176.600 -0.180 0.000 1.048 242 K CA 1.320 57.651 56.287 0.074 0.000 0.933 242 K CB -0.394 32.224 32.500 0.198 0.000 0.721 242 K HN 0.290 nan 8.250 nan 0.000 0.447 243 L N 2.019 123.133 121.223 -0.181 0.000 2.131 243 L HA -0.190 4.122 4.340 -0.047 0.000 0.210 243 L C 1.587 178.223 176.870 -0.390 0.000 1.092 243 L CA 1.764 56.462 54.840 -0.236 0.000 0.759 243 L CB -0.185 41.810 42.059 -0.107 0.000 0.903 243 L HN 0.023 nan 8.230 nan 0.000 0.435 244 K N -1.196 118.848 120.400 -0.593 0.000 2.097 244 K HA -0.159 4.132 4.320 -0.047 0.000 0.206 244 K C 1.287 177.345 176.600 -0.903 0.000 1.049 244 K CA 1.668 57.485 56.287 -0.783 0.000 0.933 244 K CB -0.316 31.561 32.500 -1.038 0.000 0.717 244 K HN 0.384 nan 8.250 nan 0.000 0.442 245 Y N 0.235 120.211 120.300 -0.540 0.000 2.468 245 Y HA 0.103 4.624 4.550 -0.049 0.000 0.268 245 Y C 1.523 176.824 175.900 -1.000 0.000 1.177 245 Y CA -0.740 56.760 58.100 -1.001 0.000 1.265 245 Y CB -0.353 37.064 38.460 -1.739 0.000 1.103 245 Y HN -0.054 nan 8.280 nan 0.000 0.522 246 L N 0.656 121.635 121.223 -0.407 0.000 1.994 246 L HA -0.178 4.134 4.340 -0.047 0.000 0.208 246 L C 1.703 178.609 176.870 0.061 0.000 1.071 246 L CA 2.003 56.801 54.840 -0.070 0.000 0.745 246 L CB -0.610 41.402 42.059 -0.079 0.000 0.892 246 L HN 0.063 nan 8.230 nan 0.000 0.431 247 D N -0.215 120.223 120.400 0.063 0.000 2.106 247 D HA -0.260 4.352 4.640 -0.047 0.000 0.191 247 D C 2.131 178.495 176.300 0.106 0.000 0.997 247 D CA 1.669 55.755 54.000 0.142 0.000 0.834 247 D CB -0.181 40.704 40.800 0.141 0.000 0.956 247 D HN 0.385 nan 8.370 nan 0.000 0.448 248 K N -0.177 120.219 120.400 -0.007 0.000 2.015 248 K HA -0.193 4.098 4.320 -0.047 0.000 0.216 248 K C 2.165 178.866 176.600 0.169 0.000 1.052 248 K CA 1.560 57.852 56.287 0.009 0.000 0.937 248 K CB -0.205 32.215 32.500 -0.133 0.000 0.719 248 K HN 0.153 nan 8.250 nan 0.000 0.446 249 W N 1.394 122.703 121.300 0.014 0.000 2.402 249 W HA -0.056 4.574 4.660 -0.051 0.000 0.286 249 W C 1.872 178.476 176.519 0.141 0.000 1.221 249 W CA 0.472 57.768 57.345 -0.082 0.000 1.257 249 W CB -1.186 28.072 29.460 -0.338 0.000 1.120 249 W HN 0.281 nan 8.180 nan 0.000 0.551 250 N N 0.509 119.448 118.700 0.400 0.000 2.188 250 N HA -0.164 4.548 4.740 -0.047 0.000 0.184 250 N C 1.561 177.275 175.510 0.339 0.000 1.018 250 N CA 1.496 54.767 53.050 0.368 0.000 0.858 250 N CB -0.543 38.145 38.487 0.335 0.000 0.989 250 N HN 0.122 nan 8.380 nan 0.000 0.426 251 E N 1.042 121.416 120.200 0.289 0.000 2.153 251 E HA -0.189 4.133 4.350 -0.047 0.000 0.194 251 E C 1.703 178.446 176.600 0.240 0.000 0.988 251 E CA 0.982 57.529 56.400 0.244 0.000 0.811 251 E CB -0.070 29.742 29.700 0.187 0.000 0.746 251 E HN 0.414 nan 8.360 nan 0.000 0.466 252 E N 0.480 120.860 120.200 0.300 0.000 2.051 252 E HA -0.201 4.121 4.350 -0.047 0.000 0.192 252 E C 1.982 178.689 176.600 0.178 0.000 0.991 252 E CA 1.520 58.071 56.400 0.252 0.000 0.799 252 E CB -0.119 29.827 29.700 0.411 0.000 0.748 252 E HN 0.171 nan 8.360 nan 0.000 0.449 253 R N 0.052 120.713 120.500 0.270 0.000 2.096 253 R HA -0.121 4.191 4.340 -0.047 0.000 0.240 253 R C 2.683 179.085 176.300 0.170 0.000 1.139 253 R CA 1.911 58.150 56.100 0.232 0.000 0.952 253 R CB -0.423 30.095 30.300 0.364 0.000 0.854 253 R HN 0.194 nan 8.270 nan 0.000 0.436 254 R N 0.744 121.404 120.500 0.267 0.000 2.091 254 R HA -0.151 4.161 4.340 -0.047 0.000 0.238 254 R C 2.265 178.588 176.300 0.038 0.000 1.136 254 R CA 1.570 57.814 56.100 0.240 0.000 0.959 254 R CB -0.168 30.339 30.300 0.345 0.000 0.856 254 R HN 0.154 nan 8.270 nan 0.000 0.437 255 K N 0.527 120.945 120.400 0.030 0.000 2.002 255 K HA -0.101 4.191 4.320 -0.047 0.000 0.209 255 K C 2.016 178.519 176.600 -0.162 0.000 1.048 255 K CA 1.453 57.713 56.287 -0.044 0.000 0.930 255 K CB -0.139 32.348 32.500 -0.021 0.000 0.714 255 K HN 0.089 nan 8.250 nan 0.000 0.438 256 I N 0.742 121.186 120.570 -0.209 0.000 2.151 256 I HA -0.337 3.804 4.170 -0.047 0.000 0.243 256 I C 2.408 178.215 176.117 -0.517 0.000 1.080 256 I CA 1.463 62.521 61.300 -0.403 0.000 1.339 256 I CB -0.437 37.306 38.000 -0.429 0.000 1.039 256 I HN 0.194 nan 8.210 nan 0.000 0.409 257 A N -0.091 122.470 122.820 -0.431 0.000 1.930 257 A HA -0.266 4.026 4.320 -0.047 0.000 0.217 257 A C 2.242 179.637 177.584 -0.315 0.000 1.175 257 A CA 1.735 53.481 52.037 -0.485 0.000 0.627 257 A CB -0.568 17.759 19.000 -1.123 0.000 0.815 257 A HN 0.406 nan 8.150 nan 0.000 0.443 258 Q N 0.329 119.983 119.800 -0.244 0.000 2.061 258 Q HA -0.185 4.126 4.340 -0.047 0.000 0.204 258 Q C 2.012 177.939 176.000 -0.122 0.000 0.984 258 Q CA 2.355 58.089 55.803 -0.116 0.000 0.846 258 Q CB -0.372 28.329 28.738 -0.061 0.000 0.902 258 Q HN 0.662 nan 8.270 nan 0.000 0.421 259 K N -1.342 118.936 120.400 -0.204 0.000 2.063 259 K HA -0.190 4.101 4.320 -0.047 0.000 0.208 259 K C 1.908 178.371 176.600 -0.229 0.000 1.048 259 K CA 1.402 57.549 56.287 -0.233 0.000 0.928 259 K CB -0.200 32.097 32.500 -0.339 0.000 0.713 259 K HN 0.237 nan 8.250 nan 0.000 0.442 260 Y N 0.860 120.955 120.300 -0.342 0.000 2.163 260 Y HA -0.126 4.395 4.550 -0.047 0.000 0.288 260 Y C 2.046 177.839 175.900 -0.178 0.000 1.136 260 Y CA 0.952 58.806 58.100 -0.411 0.000 1.147 260 Y CB -0.288 37.569 38.460 -1.004 0.000 0.987 260 Y HN 0.008 nan 8.280 nan 0.000 0.509 261 I N -0.655 119.963 120.570 0.080 0.000 2.335 261 I HA -0.327 3.815 4.170 -0.047 0.000 0.251 261 I C 2.399 178.552 176.117 0.060 0.000 1.129 261 I CA 1.281 62.650 61.300 0.115 0.000 1.402 261 I CB -0.394 37.657 38.000 0.085 0.000 1.069 261 I HN 0.166 nan 8.210 nan 0.000 0.424 262 A N 0.262 123.091 122.820 0.016 0.000 1.935 262 A HA 0.067 4.359 4.320 -0.047 0.000 0.214 262 A C 2.404 179.995 177.584 0.013 0.000 1.178 262 A CA 1.262 53.305 52.037 0.010 0.000 0.640 262 A CB -1.093 17.899 19.000 -0.013 0.000 0.825 262 A HN 0.408 nan 8.150 nan 0.000 0.447 263 G N 0.192 108.994 108.800 0.004 0.000 2.394 263 G HA2 0.071 4.003 3.960 -0.047 0.000 0.215 263 G HA3 0.071 4.003 3.960 -0.047 0.000 0.215 263 G C 0.728 175.646 174.900 0.031 0.000 1.165 263 G CA 0.438 45.543 45.100 0.008 0.000 0.784 263 G HN 0.450 nan 8.290 nan 0.000 0.535 264 I N 2.432 123.033 120.570 0.051 0.000 2.587 264 I HA 0.086 4.228 4.170 -0.047 0.000 0.284 264 I C -0.178 175.973 176.117 0.056 0.000 1.134 264 I CA -0.006 61.328 61.300 0.057 0.000 1.410 264 I CB 0.501 38.540 38.000 0.066 0.000 1.392 264 I HN 0.267 nan 8.210 nan 0.000 0.545 265 N N 6.517 125.247 118.700 0.052 0.000 2.750 265 N HA 0.165 4.876 4.740 -0.047 0.000 0.253 265 N C -1.452 174.087 175.510 0.049 0.000 1.408 265 N CA -0.501 52.576 53.050 0.046 0.000 0.780 265 N CB 0.853 39.360 38.487 0.033 0.000 1.191 265 N HN 0.552 nan 8.380 nan 0.000 0.511 266 N N 2.066 120.804 118.700 0.062 0.000 2.371 266 N HA 0.394 5.106 4.740 -0.047 0.000 0.291 266 N C -2.054 173.497 175.510 0.068 0.000 1.053 266 N CA -1.320 51.772 53.050 0.071 0.000 0.870 266 N CB 2.531 41.091 38.487 0.122 0.000 1.503 266 N HN 0.071 nan 8.380 nan 0.000 0.485 267 P HA 0.026 nan 4.420 nan 0.000 0.222 267 P C 0.555 177.883 177.300 0.046 0.000 1.147 267 P CA 0.962 64.080 63.100 0.030 0.000 0.790 267 P CB 0.472 32.170 31.700 -0.002 0.000 0.780 268 N N -0.920 117.824 118.700 0.073 0.000 2.415 268 N HA 0.014 4.726 4.740 -0.047 0.000 0.176 268 N C 0.288 175.906 175.510 0.180 0.000 1.042 268 N CA 0.449 53.570 53.050 0.118 0.000 0.902 268 N CB 0.405 38.956 38.487 0.107 0.000 0.986 268 N HN 0.058 nan 8.380 nan 0.000 0.447 269 V N 2.314 122.332 119.914 0.173 0.000 2.439 269 V HA 0.322 4.413 4.120 -0.047 0.000 0.282 269 V C 0.131 176.283 176.094 0.097 0.000 1.039 269 V CA -0.571 61.809 62.300 0.134 0.000 0.913 269 V CB 1.571 33.466 31.823 0.119 0.000 0.983 269 V HN -0.027 nan 8.190 nan 0.000 0.460 270 I N 5.672 126.295 120.570 0.088 0.000 2.336 270 I HA 0.441 4.582 4.170 -0.047 0.000 0.292 270 I C 0.060 176.226 176.117 0.083 0.000 0.991 270 I CA -0.309 61.042 61.300 0.084 0.000 1.227 270 I CB 1.433 39.488 38.000 0.090 0.000 1.366 270 I HN 0.597 nan 8.210 nan 0.000 0.466 271 I N 5.555 126.174 120.570 0.082 0.000 2.970 271 I HA 0.624 4.766 4.170 -0.047 0.000 0.310 271 I C -2.413 173.734 176.117 0.051 0.000 1.010 271 I CA -2.231 59.110 61.300 0.068 0.000 1.228 271 I CB -0.417 37.656 38.000 0.122 0.000 1.433 271 I HN 0.279 nan 8.210 nan 0.000 0.573 272 P HA 0.240 nan 4.420 nan 0.000 0.275 272 P C -0.944 176.456 177.300 0.167 0.000 1.227 272 P CA -0.181 62.957 63.100 0.063 0.000 0.781 272 P CB 1.266 32.884 31.700 -0.138 0.000 0.906 273 V N 2.742 122.775 119.914 0.198 0.000 2.487 273 V HA 0.173 4.265 4.120 -0.047 0.000 0.298 273 V C 0.424 176.626 176.094 0.179 0.000 1.028 273 V CA -0.757 61.655 62.300 0.186 0.000 0.860 273 V CB 1.463 33.343 31.823 0.096 0.000 0.991 273 V HN 0.595 nan 8.190 nan 0.000 0.427 274 E N 4.606 124.948 120.200 0.237 0.000 2.220 274 E HA 0.435 4.757 4.350 -0.047 0.000 0.272 274 E C 0.491 177.088 176.600 -0.004 0.000 1.099 274 E CA -0.245 56.253 56.400 0.163 0.000 0.907 274 E CB 0.780 30.640 29.700 0.267 0.000 1.022 274 E HN 0.884 nan 8.360 nan 0.000 0.428 275 A N 4.721 127.454 122.820 -0.145 0.000 2.613 275 A HA -0.126 4.166 4.320 -0.047 0.000 0.230 275 A C 0.534 177.852 177.584 -0.443 0.000 1.051 275 A CA 0.640 52.408 52.037 -0.447 0.000 0.754 275 A CB 0.172 18.595 19.000 -0.962 0.000 0.979 275 A HN 0.927 nan 8.150 nan 0.000 0.510 276 D N -0.347 119.803 120.400 -0.417 0.000 2.117 276 D HA -0.178 4.434 4.640 -0.047 0.000 0.197 276 D C 1.402 177.592 176.300 -0.184 0.000 0.987 276 D CA 2.636 56.508 54.000 -0.212 0.000 0.829 276 D CB -0.265 40.476 40.800 -0.098 0.000 0.961 276 D HN 0.867 nan 8.370 nan 0.000 0.460 277 Y N -0.933 119.320 120.300 -0.078 0.000 2.529 277 Y HA 0.518 5.039 4.550 -0.047 0.000 0.290 277 Y C 0.486 176.271 175.900 -0.192 0.000 1.177 277 Y CA -0.546 57.419 58.100 -0.226 0.000 1.305 277 Y CB -0.100 38.118 38.460 -0.403 0.000 1.047 277 Y HN -0.170 nan 8.280 nan 0.000 0.522 278 A N 1.984 124.746 122.820 -0.097 0.000 2.312 278 A HA 0.488 4.779 4.320 -0.047 0.000 0.328 278 A C -0.415 177.191 177.584 0.037 0.000 1.158 278 A CA -0.999 51.064 52.037 0.043 0.000 0.821 278 A CB 0.895 19.863 19.000 -0.054 0.000 1.170 278 A HN 0.368 nan 8.150 nan 0.000 0.490 279 K N 2.465 122.906 120.400 0.069 0.000 2.478 279 K HA 0.183 4.475 4.320 -0.047 0.000 0.236 279 K C -0.743 175.911 176.600 0.090 0.000 1.021 279 K CA -0.497 55.850 56.287 0.100 0.000 1.010 279 K CB 0.101 32.660 32.500 0.100 0.000 1.331 279 K HN 0.927 nan 8.250 nan 0.000 0.470 280 H N 2.801 121.840 119.070 -0.051 0.000 2.815 280 H HA 0.018 4.545 4.556 -0.048 0.000 0.350 280 H C 0.842 176.083 175.328 -0.145 0.000 1.080 280 H CA 0.665 56.535 56.048 -0.297 0.000 1.433 280 H CB 1.437 30.688 29.762 -0.852 0.000 1.432 280 H HN 0.510 nan 8.280 nan 0.000 0.592 281 V N 1.479 121.486 119.914 0.155 0.000 3.578 281 V HA 0.097 4.189 4.120 -0.047 0.000 0.290 281 V C 0.084 176.503 176.094 0.542 0.000 1.376 281 V CA -0.371 62.142 62.300 0.354 0.000 1.083 281 V CB -0.921 31.094 31.823 0.320 0.000 0.911 281 V HN 0.909 nan 8.190 nan 0.000 0.433 282 W N -0.123 121.638 121.300 0.768 0.000 6.562 282 W HA -0.302 4.329 4.660 -0.048 0.000 0.418 282 W C 1.338 178.109 176.519 0.420 0.000 1.645 282 W CA 0.805 58.435 57.345 0.475 0.000 1.086 282 W CB -2.434 27.176 29.460 0.250 0.000 2.865 282 W HN 0.624 nan 8.180 nan 0.000 1.517 283 Y N 1.168 121.739 120.300 0.452 0.000 2.165 283 Y HA -0.129 4.392 4.550 -0.048 0.000 0.286 283 Y C 1.538 177.636 175.900 0.330 0.000 1.155 283 Y CA 2.247 60.556 58.100 0.348 0.000 1.164 283 Y CB -0.019 38.619 38.460 0.296 0.000 0.978 283 Y HN 0.033 nan 8.280 nan 0.000 0.513 284 T N -2.499 112.187 114.554 0.221 0.000 2.903 284 T HA 0.377 4.699 4.350 -0.047 0.000 0.299 284 T C -1.334 173.531 174.700 0.274 0.000 1.093 284 T CA -0.623 61.510 62.100 0.056 0.000 1.002 284 T CB 1.465 70.223 68.868 -0.183 0.000 1.127 284 T HN 0.144 nan 8.240 nan 0.000 0.488 285 F N 3.440 123.444 119.950 0.090 0.000 2.311 285 F HA 0.540 5.038 4.527 -0.047 0.000 0.371 285 F C -0.069 175.671 175.800 -0.099 0.000 1.083 285 F CA -0.847 57.195 58.000 0.070 0.000 1.113 285 F CB 0.551 39.497 39.000 -0.089 0.000 1.349 285 F HN 0.685 nan 8.300 nan 0.000 0.470 286 V N 6.375 126.046 119.914 -0.406 0.000 2.612 286 V HA 0.723 4.814 4.120 -0.047 0.000 0.301 286 V C -0.297 175.627 176.094 -0.282 0.000 1.046 286 V CA -0.663 61.409 62.300 -0.379 0.000 0.946 286 V CB 1.485 32.873 31.823 -0.725 0.000 1.003 286 V HN 0.656 nan 8.190 nan 0.000 0.459 287 I N 1.217 121.697 120.570 -0.150 0.000 2.934 287 I HA 0.761 4.903 4.170 -0.047 0.000 0.306 287 I C -0.546 175.543 176.117 -0.047 0.000 1.110 287 I CA -1.210 60.056 61.300 -0.056 0.000 1.019 287 I CB 2.551 40.543 38.000 -0.014 0.000 1.227 287 I HN 0.638 nan 8.210 nan 0.000 0.434 288 R N 1.804 122.319 120.500 0.023 0.000 2.750 288 R HA 0.746 5.058 4.340 -0.047 0.000 0.281 288 R C -1.114 175.222 176.300 0.059 0.000 0.972 288 R CA -0.693 55.434 56.100 0.045 0.000 0.912 288 R CB 2.317 32.688 30.300 0.118 0.000 1.187 288 R HN 0.945 nan 8.270 nan 0.000 0.464 289 S N 0.202 115.940 115.700 0.062 0.000 2.552 289 S HA 0.144 4.586 4.470 -0.047 0.000 0.272 289 S C 0.242 174.914 174.600 0.119 0.000 1.150 289 S CA -0.808 57.463 58.200 0.119 0.000 0.849 289 S CB 1.726 65.011 63.200 0.142 0.000 1.113 289 S HN 0.697 nan 8.310 nan 0.000 0.458 290 E N 1.041 121.329 120.200 0.148 0.000 2.031 290 E HA -0.045 4.277 4.350 -0.047 0.000 0.193 290 E C 0.091 176.770 176.600 0.132 0.000 0.994 290 E CA 0.884 57.355 56.400 0.118 0.000 0.800 290 E CB -0.004 29.752 29.700 0.094 0.000 0.752 290 E HN 0.346 nan 8.360 nan 0.000 0.447 291 K N 1.601 122.133 120.400 0.221 0.000 2.403 291 K HA 0.131 4.422 4.320 -0.047 0.000 0.235 291 K C 0.713 177.432 176.600 0.198 0.000 1.142 291 K CA -0.053 56.371 56.287 0.228 0.000 1.114 291 K CB 0.737 33.420 32.500 0.305 0.000 1.777 291 K HN 0.049 nan 8.250 nan 0.000 0.424 292 R N 1.616 122.159 120.500 0.071 0.000 2.092 292 R HA -0.104 4.208 4.340 -0.047 0.000 0.231 292 R C 0.314 176.577 176.300 -0.062 0.000 1.119 292 R CA 1.463 57.541 56.100 -0.036 0.000 0.970 292 R CB 0.290 30.568 30.300 -0.037 0.000 0.864 292 R HN 0.361 nan 8.270 nan 0.000 0.440 293 D N 0.660 121.057 120.400 -0.005 0.000 2.144 293 D HA -0.145 4.467 4.640 -0.047 0.000 0.199 293 D C 1.692 177.997 176.300 0.008 0.000 0.984 293 D CA 1.187 55.180 54.000 -0.011 0.000 0.834 293 D CB 0.028 40.834 40.800 0.009 0.000 0.955 293 D HN 0.324 nan 8.370 nan 0.000 0.465 294 E N 0.987 121.235 120.200 0.079 0.000 2.017 294 E HA -0.136 4.186 4.350 -0.047 0.000 0.193 294 E C 2.009 178.655 176.600 0.076 0.000 0.997 294 E CA 0.219 56.725 56.400 0.177 0.000 0.804 294 E CB -0.505 29.394 29.700 0.331 0.000 0.757 294 E HN 0.093 nan 8.360 nan 0.000 0.448 295 L N 1.267 122.358 121.223 -0.220 0.000 2.013 295 L HA -0.292 4.020 4.340 -0.047 0.000 0.212 295 L C 2.343 178.988 176.870 -0.376 0.000 1.073 295 L CA 2.109 56.391 54.840 -0.931 0.000 0.753 295 L CB -0.823 40.359 42.059 -1.462 0.000 0.890 295 L HN 0.221 nan 8.230 nan 0.000 0.432 296 Q N -0.508 119.148 119.800 -0.239 0.000 2.112 296 Q HA -0.322 3.989 4.340 -0.047 0.000 0.206 296 Q C 2.340 178.288 176.000 -0.087 0.000 0.987 296 Q CA 2.503 58.214 55.803 -0.153 0.000 0.858 296 Q CB -0.185 28.477 28.738 -0.127 0.000 0.905 296 Q HN 0.626 nan 8.270 nan 0.000 0.420 297 K N -0.737 119.644 120.400 -0.032 0.000 2.057 297 K HA -0.227 4.065 4.320 -0.047 0.000 0.206 297 K C 2.056 178.677 176.600 0.035 0.000 1.050 297 K CA 1.345 57.636 56.287 0.008 0.000 0.935 297 K CB -0.511 32.014 32.500 0.042 0.000 0.715 297 K HN 0.334 nan 8.250 nan 0.000 0.439 298 Y N 1.606 121.875 120.300 -0.052 0.000 2.081 298 Y HA -0.256 4.266 4.550 -0.047 0.000 0.280 298 Y C 1.619 177.479 175.900 -0.066 0.000 1.163 298 Y CA 1.916 60.005 58.100 -0.019 0.000 1.135 298 Y CB -0.368 38.088 38.460 -0.007 0.000 0.970 298 Y HN 0.026 nan 8.280 nan 0.000 0.498 299 L N 0.149 121.259 121.223 -0.189 0.000 1.994 299 L HA -0.263 4.049 4.340 -0.047 0.000 0.208 299 L C 2.426 179.162 176.870 -0.222 0.000 1.071 299 L CA 1.903 56.562 54.840 -0.300 0.000 0.745 299 L CB -0.922 41.034 42.059 -0.171 0.000 0.892 299 L HN 0.287 nan 8.230 nan 0.000 0.431 300 N N 0.739 119.361 118.700 -0.130 0.000 2.061 300 N HA -0.235 4.477 4.740 -0.047 0.000 0.193 300 N C 1.503 176.961 175.510 -0.087 0.000 1.030 300 N CA 1.855 54.854 53.050 -0.086 0.000 0.856 300 N CB -0.250 38.201 38.487 -0.059 0.000 1.023 300 N HN 0.277 nan 8.380 nan 0.000 0.424 301 N N -0.505 118.136 118.700 -0.098 0.000 2.272 301 N HA -0.069 4.643 4.740 -0.047 0.000 0.185 301 N C 0.134 175.583 175.510 -0.103 0.000 1.014 301 N CA 0.580 53.584 53.050 -0.076 0.000 0.870 301 N CB -0.087 38.370 38.487 -0.050 0.000 0.975 301 N HN 0.341 nan 8.380 nan 0.000 0.433 302 N N 0.229 118.810 118.700 -0.199 0.000 2.362 302 N HA 0.038 4.750 4.740 -0.047 0.000 0.204 302 N C 0.923 176.420 175.510 -0.022 0.000 1.166 302 N CA 0.541 53.492 53.050 -0.165 0.000 0.831 302 N CB 0.695 38.948 38.487 -0.390 0.000 1.008 302 N HN 0.304 nan 8.380 nan 0.000 0.472 303 G N 0.986 109.783 108.800 -0.005 0.000 2.184 303 G HA2 -0.292 3.640 3.960 -0.047 0.000 0.264 303 G HA3 -0.292 3.640 3.960 -0.047 0.000 0.264 303 G C 0.138 175.077 174.900 0.064 0.000 0.975 303 G CA -0.130 45.003 45.100 0.056 0.000 0.642 303 G HN 0.392 nan 8.290 nan 0.000 0.536 304 I N 2.085 122.649 120.570 -0.009 0.000 2.312 304 I HA 0.476 4.617 4.170 -0.047 0.000 0.291 304 I C 1.230 177.358 176.117 0.019 0.000 1.031 304 I CA -0.152 61.146 61.300 -0.003 0.000 1.293 304 I CB 1.236 39.170 38.000 -0.110 0.000 1.403 304 I HN 0.120 nan 8.210 nan 0.000 0.484 305 G N 4.441 113.301 108.800 0.100 0.000 2.370 305 G HA2 0.526 4.457 3.960 -0.047 0.000 0.272 305 G HA3 0.526 4.457 3.960 -0.047 0.000 0.272 305 G C -0.042 174.988 174.900 0.216 0.000 1.208 305 G CA -0.118 45.061 45.100 0.132 0.000 0.856 305 G HN 0.636 nan 8.290 nan 0.000 0.500 306 T N -0.745 113.829 114.554 0.035 0.000 2.864 306 T HA 0.802 5.124 4.350 -0.047 0.000 0.289 306 T C -0.518 173.850 174.700 -0.553 0.000 1.082 306 T CA -0.957 61.074 62.100 -0.116 0.000 1.009 306 T CB 1.942 70.739 68.868 -0.118 0.000 1.234 306 T HN 0.419 nan 8.240 nan 0.000 0.526 307 L N -0.027 120.696 121.223 -0.833 0.000 2.568 307 L HA 0.628 4.939 4.340 -0.047 0.000 0.257 307 L C -1.478 175.008 176.870 -0.641 0.000 1.024 307 L CA -1.322 53.014 54.840 -0.840 0.000 0.854 307 L CB 2.434 43.743 42.059 -1.249 0.000 1.460 307 L HN 0.702 nan 8.230 nan 0.000 0.409 308 I N -0.008 120.200 120.570 -0.604 0.000 2.474 308 I HA 0.342 4.484 4.170 -0.047 0.000 0.294 308 I C -1.228 174.451 176.117 -0.729 0.000 1.005 308 I CA -0.596 60.412 61.300 -0.487 0.000 1.113 308 I CB 1.848 39.687 38.000 -0.269 0.000 1.289 308 I HN 0.515 nan 8.210 nan 0.000 0.436 309 H N 5.311 124.096 119.070 -0.475 0.000 2.716 309 H HA 0.499 5.027 4.556 -0.047 0.000 0.260 309 H C -1.667 173.213 175.328 -0.747 0.000 1.280 309 H CA -0.383 54.959 56.048 -1.177 0.000 1.506 309 H CB 0.501 29.657 29.762 -1.009 0.000 1.514 309 H HN 0.378 nan 8.280 nan 0.000 0.502 310 Y N 1.221 121.618 120.300 0.162 0.000 2.470 310 Y HA 0.212 4.734 4.550 -0.047 0.000 0.341 310 Y C -1.842 174.073 175.900 0.025 0.000 1.021 310 Y CA -2.711 55.438 58.100 0.081 0.000 1.025 310 Y CB 1.832 40.378 38.460 0.144 0.000 1.266 310 Y HN 0.333 nan 8.280 nan 0.000 0.448 311 P HA -0.125 nan 4.420 nan 0.000 0.218 311 P C -0.131 177.198 177.300 0.048 0.000 1.146 311 P CA 1.683 64.804 63.100 0.035 0.000 0.813 311 P CB 0.749 32.447 31.700 -0.002 0.000 0.778 312 I N 0.123 120.737 120.570 0.074 0.000 2.418 312 I HA 0.362 4.504 4.170 -0.047 0.000 0.287 312 I C -2.698 173.407 176.117 -0.021 0.000 1.008 312 I CA -3.014 58.293 61.300 0.011 0.000 1.104 312 I CB 1.973 39.963 38.000 -0.016 0.000 1.264 312 I HN -0.314 nan 8.210 nan 0.000 0.438 313 P HA 0.345 nan 4.420 nan 0.000 0.280 313 P C 0.880 178.011 177.300 -0.280 0.000 1.244 313 P CA -0.383 62.616 63.100 -0.170 0.000 0.784 313 P CB 1.134 32.719 31.700 -0.192 0.000 0.913 314 I N 1.971 122.357 120.570 -0.306 0.000 2.185 314 I HA -0.325 3.816 4.170 -0.047 0.000 0.246 314 I C 2.299 178.226 176.117 -0.316 0.000 1.088 314 I CA 1.626 62.713 61.300 -0.355 0.000 1.347 314 I CB -0.588 37.089 38.000 -0.538 0.000 1.041 314 I HN 0.610 nan 8.210 nan 0.000 0.415 315 H N 0.564 119.335 119.070 -0.498 0.000 2.546 315 H HA 0.009 4.537 4.556 -0.047 0.000 0.277 315 H C 1.693 177.035 175.328 0.023 0.000 1.004 315 H CA 0.907 56.797 56.048 -0.264 0.000 1.231 315 H CB -0.175 29.257 29.762 -0.551 0.000 1.382 315 H HN 0.385 nan 8.280 nan 0.000 0.580 316 L N 0.599 121.539 121.223 -0.472 0.000 2.693 316 L HA 0.161 4.473 4.340 -0.047 0.000 0.235 316 L C 0.436 177.239 176.870 -0.112 0.000 1.127 316 L CA -0.110 54.559 54.840 -0.286 0.000 0.914 316 L CB 0.265 42.088 42.059 -0.393 0.000 1.193 316 L HN 0.055 nan 8.230 nan 0.000 0.502 317 Q N 0.875 120.637 119.800 -0.063 0.000 2.288 317 Q HA -0.018 4.293 4.340 -0.047 0.000 0.254 317 Q C 0.719 176.738 176.000 0.032 0.000 0.932 317 Q CA 0.053 55.850 55.803 -0.010 0.000 0.902 317 Q CB 1.779 30.527 28.738 0.016 0.000 1.203 317 Q HN 0.104 nan 8.270 nan 0.000 0.415 318 Q N 2.916 122.716 119.800 0.000 0.000 2.248 318 Q HA -0.188 4.124 4.340 -0.047 0.000 0.208 318 Q C 1.331 177.316 176.000 -0.025 0.000 0.984 318 Q CA 2.219 58.019 55.803 -0.006 0.000 0.875 318 Q CB -0.164 28.562 28.738 -0.020 0.000 0.910 318 Q HN 0.745 nan 8.270 nan 0.000 0.433 319 A N -1.174 121.619 122.820 -0.046 0.000 2.121 319 A HA -0.088 4.203 4.320 -0.047 0.000 0.218 319 A C 0.877 178.273 177.584 -0.314 0.000 1.154 319 A CA 1.040 52.970 52.037 -0.177 0.000 0.679 319 A CB -0.421 18.448 19.000 -0.218 0.000 0.795 319 A HN 0.573 nan 8.150 nan 0.000 0.458 320 Y N -1.898 118.400 120.300 -0.002 0.000 2.612 320 Y HA 0.170 4.691 4.550 -0.047 0.000 0.250 320 Y C 1.737 177.682 175.900 0.075 0.000 1.175 320 Y CA -0.407 57.724 58.100 0.052 0.000 1.205 320 Y CB 0.608 39.125 38.460 0.095 0.000 1.201 320 Y HN 0.008 nan 8.280 nan 0.000 0.532 321 K N 1.433 121.911 120.400 0.130 0.000 2.052 321 K HA -0.264 4.028 4.320 -0.047 0.000 0.215 321 K C 1.289 177.930 176.600 0.068 0.000 1.053 321 K CA 2.305 58.648 56.287 0.094 0.000 0.934 321 K CB -0.847 31.677 32.500 0.040 0.000 0.717 321 K HN 0.684 nan 8.250 nan 0.000 0.450 322 D N 0.335 120.758 120.400 0.039 0.000 2.248 322 D HA -0.265 4.346 4.640 -0.047 0.000 0.189 322 D C 1.801 178.100 176.300 -0.003 0.000 1.011 322 D CA 1.898 55.907 54.000 0.015 0.000 0.868 322 D CB -0.788 40.016 40.800 0.008 0.000 0.931 322 D HN 0.197 nan 8.370 nan 0.000 0.449 323 L N -0.517 120.732 121.223 0.043 0.000 2.197 323 L HA -0.143 4.168 4.340 -0.047 0.000 0.215 323 L C 2.022 178.678 176.870 -0.357 0.000 1.095 323 L CA 1.334 56.115 54.840 -0.099 0.000 0.764 323 L CB -1.260 40.896 42.059 0.161 0.000 0.897 323 L HN 0.579 nan 8.230 nan 0.000 0.436 324 G N -0.639 108.070 108.800 -0.151 0.000 2.221 324 G HA2 -0.295 3.636 3.960 -0.047 0.000 0.265 324 G HA3 -0.295 3.636 3.960 -0.047 0.000 0.265 324 G C -0.012 174.824 174.900 -0.106 0.000 1.041 324 G CA -0.093 44.936 45.100 -0.118 0.000 0.807 324 G HN 0.167 nan 8.290 nan 0.000 0.502 325 F N 0.112 120.173 119.950 0.186 0.000 2.370 325 F HA 0.784 5.283 4.527 -0.047 0.000 0.319 325 F C 0.683 176.610 175.800 0.211 0.000 1.129 325 F CA 0.411 58.551 58.000 0.233 0.000 1.109 325 F CB 1.144 40.392 39.000 0.412 0.000 1.262 325 F HN 0.455 nan 8.300 nan 0.000 0.534 326 K N -0.750 119.914 120.400 0.440 0.000 2.499 326 K HA 0.597 4.889 4.320 -0.047 0.000 0.277 326 K C -0.707 176.047 176.600 0.255 0.000 1.025 326 K CA -0.901 55.543 56.287 0.263 0.000 0.900 326 K CB 0.465 33.057 32.500 0.154 0.000 1.494 326 K HN 0.529 nan 8.250 nan 0.000 0.442 327 T N 1.115 115.766 114.554 0.161 0.000 2.792 327 T HA 0.409 4.731 4.350 -0.047 0.000 0.286 327 T C 1.371 176.140 174.700 0.116 0.000 0.970 327 T CA 2.330 64.517 62.100 0.145 0.000 1.187 327 T CB -0.480 68.438 68.868 0.083 0.000 0.915 327 T HN 1.841 nan 8.240 nan 0.000 0.529 328 G N 3.998 112.869 108.800 0.118 0.000 2.336 328 G HA2 -0.212 3.720 3.960 -0.047 0.000 0.194 328 G HA3 -0.212 3.720 3.960 -0.047 0.000 0.194 328 G C 0.870 175.733 174.900 -0.061 0.000 0.999 328 G CA 0.061 45.182 45.100 0.034 0.000 0.669 328 G HN 0.663 nan 8.290 nan 0.000 0.482 329 N N -0.319 118.329 118.700 -0.088 0.000 2.457 329 N HA 0.275 4.987 4.740 -0.047 0.000 0.180 329 N C 0.284 175.206 175.510 -0.980 0.000 1.050 329 N CA 0.871 53.628 53.050 -0.488 0.000 0.906 329 N CB -0.001 38.192 38.487 -0.491 0.000 0.968 329 N HN 0.393 nan 8.380 nan 0.000 0.445 330 F N -1.155 118.639 119.950 -0.261 0.000 2.505 330 F HA 0.318 4.817 4.527 -0.047 0.000 0.383 330 F C -1.965 173.784 175.800 -0.086 0.000 1.509 330 F CA -1.699 56.135 58.000 -0.277 0.000 1.101 330 F CB 1.163 39.822 39.000 -0.568 0.000 1.367 330 F HN -0.170 nan 8.300 nan 0.000 0.523 331 P HA -0.285 nan 4.420 nan 0.000 0.222 331 P C 1.701 179.055 177.300 0.090 0.000 1.155 331 P CA 1.884 65.027 63.100 0.072 0.000 0.890 331 P CB 0.456 32.170 31.700 0.023 0.000 0.790 332 I N -0.252 120.369 120.570 0.084 0.000 2.127 332 I HA -0.266 3.876 4.170 -0.047 0.000 0.241 332 I C 2.667 178.854 176.117 0.116 0.000 1.075 332 I CA 2.077 63.431 61.300 0.089 0.000 1.334 332 I CB -1.122 36.924 38.000 0.076 0.000 1.040 332 I HN -0.075 nan 8.210 nan 0.000 0.405 333 A N -0.129 122.765 122.820 0.124 0.000 1.933 333 A HA -0.232 4.060 4.320 -0.047 0.000 0.218 333 A C 2.225 179.892 177.584 0.139 0.000 1.175 333 A CA 1.759 53.868 52.037 0.120 0.000 0.628 333 A CB -0.660 18.378 19.000 0.063 0.000 0.814 333 A HN 0.472 nan 8.150 nan 0.000 0.444 334 E N -0.379 119.919 120.200 0.164 0.000 2.038 334 E HA -0.262 4.059 4.350 -0.047 0.000 0.195 334 E C 2.108 178.770 176.600 0.103 0.000 1.000 334 E CA 1.698 58.184 56.400 0.144 0.000 0.803 334 E CB -0.175 29.622 29.700 0.163 0.000 0.750 334 E HN 0.695 nan 8.360 nan 0.000 0.448 335 K N 1.022 121.483 120.400 0.101 0.000 2.020 335 K HA -0.213 4.079 4.320 -0.047 0.000 0.212 335 K C 2.096 178.755 176.600 0.099 0.000 1.050 335 K CA 1.657 57.997 56.287 0.089 0.000 0.929 335 K CB -0.264 32.288 32.500 0.087 0.000 0.714 335 K HN 0.043 nan 8.250 nan 0.000 0.443 336 I N 1.254 121.900 120.570 0.127 0.000 2.118 336 I HA -0.315 3.827 4.170 -0.047 0.000 0.241 336 I C 2.514 178.696 176.117 0.107 0.000 1.070 336 I CA 1.502 62.895 61.300 0.154 0.000 1.327 336 I CB -0.456 37.673 38.000 0.215 0.000 1.034 336 I HN 0.365 nan 8.210 nan 0.000 0.405 337 A N 0.379 123.262 122.820 0.104 0.000 2.024 337 A HA -0.213 4.079 4.320 -0.047 0.000 0.220 337 A C 1.957 179.569 177.584 0.046 0.000 1.164 337 A CA 1.994 54.078 52.037 0.079 0.000 0.643 337 A CB -0.572 18.473 19.000 0.076 0.000 0.806 337 A HN 0.452 nan 8.150 nan 0.000 0.451 338 N N -0.474 118.257 118.700 0.052 0.000 2.405 338 N HA -0.001 4.711 4.740 -0.047 0.000 0.175 338 N C 1.123 176.652 175.510 0.032 0.000 1.051 338 N CA 1.118 54.191 53.050 0.038 0.000 0.899 338 N CB 0.080 38.596 38.487 0.048 0.000 1.000 338 N HN 0.730 nan 8.380 nan 0.000 0.451 339 E N -0.458 119.766 120.200 0.041 0.000 2.511 339 E HA 0.165 4.487 4.350 -0.047 0.000 0.209 339 E C 0.345 176.948 176.600 0.005 0.000 0.986 339 E CA -0.273 56.148 56.400 0.036 0.000 0.974 339 E CB 1.288 31.026 29.700 0.064 0.000 1.030 339 E HN 0.175 nan 8.360 nan 0.000 0.490 340 I N 2.434 122.997 120.570 -0.012 0.000 2.648 340 I HA 0.102 4.244 4.170 -0.047 0.000 0.284 340 I C -0.757 175.283 176.117 -0.128 0.000 1.153 340 I CA -0.070 61.186 61.300 -0.074 0.000 1.426 340 I CB 0.593 38.537 38.000 -0.093 0.000 1.381 340 I HN 0.038 nan 8.210 nan 0.000 0.571 341 L N 6.302 127.431 121.223 -0.157 0.000 2.505 341 L HA 0.394 4.706 4.340 -0.047 0.000 0.259 341 L C -1.167 175.621 176.870 -0.136 0.000 0.952 341 L CA -0.128 54.615 54.840 -0.162 0.000 0.840 341 L CB 2.338 44.304 42.059 -0.155 0.000 1.358 341 L HN 0.446 nan 8.230 nan 0.000 0.409 342 S N 4.819 120.462 115.700 -0.095 0.000 2.433 342 S HA 0.685 5.127 4.470 -0.047 0.000 0.310 342 S C -0.230 174.564 174.600 0.323 0.000 1.097 342 S CA -0.538 57.725 58.200 0.106 0.000 1.103 342 S CB 0.539 63.903 63.200 0.272 0.000 0.992 342 S HN 0.633 nan 8.310 nan 0.000 0.469 343 I N 0.131 120.848 120.570 0.245 0.000 2.664 343 I HA 0.626 4.767 4.170 -0.047 0.000 0.308 343 I C -2.912 173.272 176.117 0.112 0.000 0.984 343 I CA -3.109 58.279 61.300 0.146 0.000 1.213 343 I CB 0.606 38.498 38.000 -0.181 0.000 1.379 343 I HN 0.235 nan 8.210 nan 0.000 0.501 344 P HA 0.224 nan 4.420 nan 0.000 0.266 344 P C -0.671 176.589 177.300 -0.066 0.000 1.195 344 P CA 0.364 63.444 63.100 -0.033 0.000 0.768 344 P CB 0.400 32.176 31.700 0.127 0.000 0.838 345 I N 3.993 124.476 120.570 -0.146 0.000 2.537 345 I HA 0.275 4.417 4.170 -0.047 0.000 0.258 345 I C -1.767 174.316 176.117 -0.058 0.000 1.317 345 I CA -0.312 60.900 61.300 -0.147 0.000 1.123 345 I CB 0.307 38.348 38.000 0.069 0.000 1.459 345 I HN 0.279 nan 8.210 nan 0.000 0.473 346 W N 4.368 125.621 121.300 -0.078 0.000 2.781 346 W HA 0.453 5.084 4.660 -0.049 0.000 0.345 346 W C -1.149 175.361 176.519 -0.015 0.000 1.085 346 W CA -1.618 55.700 57.345 -0.045 0.000 1.198 346 W CB 0.209 29.634 29.460 -0.058 0.000 1.423 346 W HN 0.475 nan 8.180 nan 0.000 0.532 347 Y N 1.782 122.163 120.300 0.135 0.000 2.526 347 Y HA 0.340 4.860 4.550 -0.049 0.000 0.330 347 Y C 1.207 177.163 175.900 0.093 0.000 1.156 347 Y CA 2.609 60.712 58.100 0.005 0.000 1.419 347 Y CB 0.457 38.820 38.460 -0.162 0.000 1.250 347 Y HN 0.877 nan 8.280 nan 0.000 0.540 348 G N 4.591 113.096 108.800 -0.491 0.000 2.218 348 G HA2 -0.253 3.678 3.960 -0.047 0.000 0.216 348 G HA3 -0.253 3.678 3.960 -0.047 0.000 0.216 348 G C 0.226 174.985 174.900 -0.235 0.000 0.994 348 G CA -0.109 44.808 45.100 -0.305 0.000 0.637 348 G HN 0.645 nan 8.290 nan 0.000 0.505 349 M N 0.986 120.237 119.600 -0.582 0.000 2.250 349 M HA 0.283 4.734 4.480 -0.047 0.000 0.337 349 M C 0.569 176.582 176.300 -0.479 0.000 1.161 349 M CA 0.927 55.671 55.300 -0.928 0.000 1.088 349 M CB 0.440 32.349 32.600 -1.152 0.000 1.639 349 M HN 0.188 nan 8.290 nan 0.000 0.447 350 K N 1.940 122.129 120.400 -0.351 0.000 2.156 350 K HA 0.303 4.594 4.320 -0.047 0.000 0.250 350 K C 0.724 177.191 176.600 -0.222 0.000 0.955 350 K CA -0.914 55.233 56.287 -0.234 0.000 0.855 350 K CB 0.924 33.340 32.500 -0.140 0.000 1.101 350 K HN 0.515 nan 8.250 nan 0.000 0.434 351 N N 1.876 120.463 118.700 -0.188 0.000 2.069 351 N HA -0.305 4.407 4.740 -0.047 0.000 0.196 351 N C 1.404 176.836 175.510 -0.129 0.000 1.024 351 N CA 1.637 54.585 53.050 -0.169 0.000 0.869 351 N CB -0.009 38.399 38.487 -0.131 0.000 1.035 351 N HN 0.665 nan 8.380 nan 0.000 0.434 352 E N 1.108 121.250 120.200 -0.097 0.000 2.033 352 E HA -0.221 4.100 4.350 -0.047 0.000 0.199 352 E C 1.680 178.265 176.600 -0.025 0.000 1.011 352 E CA 1.393 57.756 56.400 -0.063 0.000 0.815 352 E CB 0.052 29.709 29.700 -0.071 0.000 0.755 352 E HN 0.471 nan 8.360 nan 0.000 0.451 353 E N 0.422 120.592 120.200 -0.050 0.000 2.058 353 E HA -0.217 4.104 4.350 -0.047 0.000 0.194 353 E C 2.372 178.961 176.600 -0.019 0.000 0.997 353 E CA 1.416 57.818 56.400 0.005 0.000 0.801 353 E CB -0.258 29.388 29.700 -0.090 0.000 0.746 353 E HN 0.432 nan 8.360 nan 0.000 0.450 354 I N 1.131 121.594 120.570 -0.178 0.000 2.142 354 I HA -0.234 3.908 4.170 -0.047 0.000 0.240 354 I C 2.306 178.325 176.117 -0.163 0.000 1.078 354 I CA 1.386 62.514 61.300 -0.287 0.000 1.343 354 I CB -0.760 36.988 38.000 -0.420 0.000 1.046 354 I HN 0.057 nan 8.210 nan 0.000 0.405 355 E N 0.647 120.786 120.200 -0.103 0.000 2.033 355 E HA -0.285 4.036 4.350 -0.047 0.000 0.199 355 E C 2.101 178.728 176.600 0.046 0.000 1.011 355 E CA 1.746 58.124 56.400 -0.037 0.000 0.815 355 E CB -0.531 29.157 29.700 -0.019 0.000 0.755 355 E HN 0.398 nan 8.360 nan 0.000 0.451 356 Y N 0.986 121.251 120.300 -0.058 0.000 2.062 356 Y HA -0.349 4.173 4.550 -0.047 0.000 0.273 356 Y C 2.048 177.945 175.900 -0.004 0.000 1.206 356 Y CA 1.642 59.724 58.100 -0.030 0.000 1.125 356 Y CB -0.790 37.647 38.460 -0.039 0.000 0.951 356 Y HN -0.078 nan 8.280 nan 0.000 0.501 357 V N 0.541 120.345 119.914 -0.183 0.000 2.307 357 V HA -0.320 3.771 4.120 -0.047 0.000 0.245 357 V C 2.567 178.610 176.094 -0.085 0.000 1.045 357 V CA 2.056 64.231 62.300 -0.208 0.000 1.024 357 V CB -0.775 31.047 31.823 -0.001 0.000 0.651 357 V HN 0.444 nan 8.190 nan 0.000 0.449 358 I N 0.534 121.110 120.570 0.011 0.000 2.118 358 I HA -0.281 3.861 4.170 -0.047 0.000 0.241 358 I C 2.360 178.491 176.117 0.023 0.000 1.070 358 I CA 1.959 63.280 61.300 0.034 0.000 1.327 358 I CB -0.856 37.161 38.000 0.028 0.000 1.034 358 I HN 0.316 nan 8.210 nan 0.000 0.405 359 D N 1.333 121.744 120.400 0.019 0.000 2.106 359 D HA -0.183 4.429 4.640 -0.047 0.000 0.191 359 D C 2.158 178.495 176.300 0.063 0.000 0.997 359 D CA 1.303 55.332 54.000 0.048 0.000 0.834 359 D CB -0.346 40.502 40.800 0.080 0.000 0.956 359 D HN 0.186 nan 8.370 nan 0.000 0.448 360 K N 0.318 120.710 120.400 -0.013 0.000 2.148 360 K HA -0.001 4.291 4.320 -0.047 0.000 0.204 360 K C 2.361 179.131 176.600 0.284 0.000 1.050 360 K CA 0.246 56.588 56.287 0.093 0.000 0.942 360 K CB -0.408 31.964 32.500 -0.214 0.000 0.724 360 K HN 0.314 nan 8.250 nan 0.000 0.446 361 I N 1.617 122.262 120.570 0.125 0.000 2.113 361 I HA -0.300 3.842 4.170 -0.047 0.000 0.238 361 I C 1.734 177.959 176.117 0.179 0.000 1.070 361 I CA 1.094 62.481 61.300 0.146 0.000 1.332 361 I CB -0.362 37.660 38.000 0.036 0.000 1.044 361 I HN 0.152 nan 8.210 nan 0.000 0.402 362 N N 1.190 119.962 118.700 0.120 0.000 2.192 362 N HA -0.168 4.544 4.740 -0.047 0.000 0.188 362 N C 1.559 177.129 175.510 0.100 0.000 1.013 362 N CA 1.596 54.706 53.050 0.101 0.000 0.863 362 N CB -0.354 38.174 38.487 0.069 0.000 0.990 362 N HN 0.376 nan 8.380 nan 0.000 0.430 363 A N -0.763 122.138 122.820 0.136 0.000 2.238 363 A HA -0.021 4.271 4.320 -0.047 0.000 0.208 363 A C 0.252 177.864 177.584 0.048 0.000 1.177 363 A CA -0.430 51.677 52.037 0.117 0.000 0.804 363 A CB -0.619 18.485 19.000 0.174 0.000 0.823 363 A HN 0.378 nan 8.150 nan 0.000 0.482 364 W N 2.719 123.863 121.300 -0.260 0.000 2.591 364 W HA 0.348 4.980 4.660 -0.047 0.000 0.330 364 W C 0.521 176.832 176.519 -0.348 0.000 1.435 364 W CA -0.048 56.924 57.345 -0.622 0.000 1.350 364 W CB -0.482 28.659 29.460 -0.531 0.000 1.434 364 W HN 0.378 nan 8.180 nan 0.000 0.553 365 K N 0.000 119.989 120.400 -0.684 0.000 2.780 365 K HA 0.000 4.292 4.320 -0.047 0.000 0.191 365 K CA 0.000 55.919 56.287 -0.613 0.000 0.838 365 K CB 0.000 31.901 32.500 -0.998 0.000 1.064 365 K HN 0.000 nan 8.250 nan 0.000 0.543