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 3byh_1_A DATA FIRST_RESID 2 DATA SEQUENCE DDDIAALVVD NGSGMCKAGF AGDDAPRAVF PSIVGRPRHQ GVMVGMGQKD DATA SEQUENCE SYVGDEAQSK RGILTLKYPI EHGIVTNWDD MEKIWHHTFY NELRVAPEEH DATA SEQUENCE PVLLTEAPLN PKANREKMTQ IMFETFNTPA MYVAIQAVLS LYASGRTTGI DATA SEQUENCE VMDSGDGVTH TVPIYEGYAL PHAILRLDLA GRDLTDYLMK ILTERGYSFT DATA SEQUENCE TTAEREIVRD IKEKLCYVAL DFEQEMATAA SSSSLEKSYE LPDGQVITIG DATA SEQUENCE NERFRCPEAL FQPSFLGMES CGIHETTFNS IMKCDVDIRK DLYANTVLSG DATA SEQUENCE GTTMYPGIAD RMQKEITALA PSTMKIKIIA PPERKYSVWI GGSILASLST DATA SEQUENCE FQQMWISKQE YDESGPSIVH RKCF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.281 176.300 -0.032 0.000 2.045 2 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 2 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 3 D N 0.606 120.975 120.400 -0.050 0.000 4.137 3 D HA -0.235 4.405 4.640 -0.000 0.000 0.214 3 D C -0.324 175.840 176.300 -0.225 0.000 1.236 3 D CA 1.701 55.623 54.000 -0.130 0.000 2.360 3 D CB -0.675 40.089 40.800 -0.060 0.000 1.205 3 D HN 0.340 nan 8.370 nan 0.000 0.406 4 D N 0.985 121.313 120.400 -0.120 0.000 2.443 4 D HA 0.451 5.091 4.640 -0.000 0.000 0.221 4 D C 0.046 176.285 176.300 -0.103 0.000 1.097 4 D CA -0.192 53.757 54.000 -0.086 0.000 0.865 4 D CB 0.224 40.989 40.800 -0.059 0.000 1.034 4 D HN 0.385 nan 8.370 nan 0.000 0.511 5 I N 1.893 122.392 120.570 -0.117 0.000 7.187 5 I HA -0.093 4.077 4.170 -0.000 0.000 0.126 5 I C -0.759 175.325 176.117 -0.056 0.000 1.836 5 I CA 0.094 61.316 61.300 -0.129 0.000 2.037 5 I CB -1.470 36.439 38.000 -0.152 0.000 3.610 5 I HN 0.500 nan 8.210 nan 0.000 0.169 6 A N 4.719 127.531 122.820 -0.014 0.000 2.596 6 A HA 0.835 5.155 4.320 -0.000 0.000 0.305 6 A C -0.262 177.400 177.584 0.129 0.000 1.032 6 A CA -0.033 52.029 52.037 0.042 0.000 0.776 6 A CB 0.773 19.765 19.000 -0.014 0.000 1.253 6 A HN 2.111 nan 8.150 nan 0.000 0.402 7 A N 1.457 124.372 122.820 0.157 0.000 2.406 7 A HA 0.639 4.959 4.320 -0.000 0.000 0.243 7 A C 0.017 177.733 177.584 0.219 0.000 1.082 7 A CA -0.013 52.128 52.037 0.173 0.000 0.786 7 A CB -0.080 19.103 19.000 0.304 0.000 1.029 7 A HN 1.235 nan 8.150 nan 0.000 0.495 8 L N 1.852 123.201 121.223 0.210 0.000 2.272 8 L HA 0.392 4.732 4.340 -0.000 0.000 0.289 8 L C -0.638 176.349 176.870 0.194 0.000 1.032 8 L CA -0.838 54.173 54.840 0.285 0.000 0.810 8 L CB 1.165 43.382 42.059 0.262 0.000 1.205 8 L HN 0.380 nan 8.230 nan 0.000 0.422 9 V N 4.221 124.237 119.914 0.169 0.000 2.461 9 V HA 0.267 4.387 4.120 -0.000 0.000 0.275 9 V C 0.271 176.471 176.094 0.175 0.000 1.047 9 V CA -0.493 61.826 62.300 0.031 0.000 0.955 9 V CB 1.691 33.276 31.823 -0.396 0.000 0.988 9 V HN 0.467 nan 8.190 nan 0.000 0.471 10 V N 3.966 123.945 119.914 0.108 0.000 2.407 10 V HA 0.387 4.507 4.120 -0.000 0.000 0.291 10 V C -0.588 175.584 176.094 0.130 0.000 1.018 10 V CA -0.447 61.924 62.300 0.118 0.000 0.842 10 V CB 1.814 33.645 31.823 0.013 0.000 0.996 10 V HN 0.966 nan 8.190 nan 0.000 0.426 11 D N 4.185 124.691 120.400 0.177 0.000 2.303 11 D HA 0.290 4.930 4.640 -0.000 0.000 0.236 11 D C -0.401 175.954 176.300 0.091 0.000 1.068 11 D CA -0.341 53.745 54.000 0.145 0.000 0.830 11 D CB 0.988 41.915 40.800 0.212 0.000 1.109 11 D HN 0.449 nan 8.370 nan 0.000 0.496 12 N N 3.122 121.885 118.700 0.106 0.000 2.699 12 N HA 0.366 5.106 4.740 -0.000 0.000 0.232 12 N C -0.057 175.474 175.510 0.034 0.000 1.027 12 N CA -0.429 52.672 53.050 0.085 0.000 0.920 12 N CB 1.675 40.269 38.487 0.178 0.000 1.148 12 N HN 0.413 nan 8.380 nan 0.000 0.509 13 G N -0.006 108.786 108.800 -0.013 0.000 2.412 13 G HA2 0.220 4.180 3.960 -0.000 0.000 0.318 13 G HA3 0.220 4.180 3.960 -0.000 0.000 0.318 13 G C 0.757 175.637 174.900 -0.034 0.000 1.146 13 G CA -0.399 44.694 45.100 -0.011 0.000 0.882 13 G HN 0.303 nan 8.290 nan 0.000 0.501 14 S N 1.004 116.702 115.700 -0.003 0.000 2.370 14 S HA -0.133 4.337 4.470 -0.000 0.000 0.226 14 S C 2.306 176.930 174.600 0.040 0.000 1.033 14 S CA 1.715 59.927 58.200 0.020 0.000 1.011 14 S CB -0.134 63.098 63.200 0.054 0.000 0.852 14 S HN 0.814 nan 8.310 nan 0.000 0.457 15 G N -0.422 108.410 108.800 0.053 0.000 2.673 15 G HA2 0.319 4.279 3.960 -0.000 0.000 0.208 15 G HA3 0.319 4.279 3.960 -0.000 0.000 0.208 15 G C 0.280 175.150 174.900 -0.050 0.000 1.128 15 G CA 0.042 45.163 45.100 0.035 0.000 0.805 15 G HN 0.215 nan 8.290 nan 0.000 0.526 16 M N 0.110 119.676 119.600 -0.057 0.000 2.501 16 M HA 0.472 4.952 4.480 -0.000 0.000 0.293 16 M C -1.500 174.691 176.300 -0.183 0.000 1.192 16 M CA -0.958 54.280 55.300 -0.104 0.000 0.886 16 M CB 1.526 34.100 32.600 -0.044 0.000 1.710 16 M HN -0.112 nan 8.290 nan 0.000 0.457 17 C N 2.951 122.013 119.300 -0.398 0.000 2.456 17 C HA 0.823 5.283 4.460 -0.000 0.000 0.325 17 C C -0.446 174.207 174.990 -0.561 0.000 1.217 17 C CA -0.890 57.820 59.018 -0.514 0.000 1.687 17 C CB 1.770 28.978 27.740 -0.886 0.000 2.270 17 C HN 0.679 nan 8.230 nan 0.000 0.499 18 K N 1.964 122.175 120.400 -0.314 0.000 2.443 18 K HA 0.833 5.153 4.320 -0.000 0.000 0.252 18 K C -1.134 175.348 176.600 -0.196 0.000 0.933 18 K CA -0.272 55.809 56.287 -0.344 0.000 0.792 18 K CB 1.815 34.110 32.500 -0.341 0.000 1.185 18 K HN 0.765 nan 8.250 nan 0.000 0.425 19 A N 1.252 123.910 122.820 -0.270 0.000 2.455 19 A HA 0.897 5.217 4.320 -0.000 0.000 0.300 19 A C -0.358 177.140 177.584 -0.143 0.000 1.040 19 A CA -0.113 51.912 52.037 -0.021 0.000 0.697 19 A CB 1.962 20.953 19.000 -0.015 0.000 1.265 19 A HN 0.861 nan 8.150 nan 0.000 0.407 20 G N 0.072 108.962 108.800 0.151 0.000 2.578 20 G HA2 0.613 4.573 3.960 -0.000 0.000 0.302 20 G HA3 0.613 4.573 3.960 -0.000 0.000 0.302 20 G C -1.889 173.127 174.900 0.193 0.000 1.243 20 G CA -0.458 44.617 45.100 -0.042 0.000 0.843 20 G HN 0.475 nan 8.290 nan 0.000 0.486 21 F N 1.234 121.380 119.950 0.327 0.000 2.495 21 F HA 0.766 5.293 4.527 -0.000 0.000 0.327 21 F C 0.863 176.769 175.800 0.176 0.000 1.103 21 F CA -1.298 56.813 58.000 0.185 0.000 0.949 21 F CB 1.738 40.798 39.000 0.101 0.000 1.142 21 F HN 0.643 nan 8.300 nan 0.000 0.457 22 A N 1.407 124.388 122.820 0.267 0.000 2.511 22 A HA 0.476 4.796 4.320 -0.000 0.000 0.242 22 A C 1.133 178.779 177.584 0.104 0.000 1.069 22 A CA 0.778 52.862 52.037 0.078 0.000 0.763 22 A CB -0.509 18.514 19.000 0.037 0.000 1.001 22 A HN 1.703 nan 8.150 nan 0.000 0.498 23 G N 1.698 110.526 108.800 0.047 0.000 2.179 23 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.220 23 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.220 23 G C -0.215 174.750 174.900 0.108 0.000 0.990 23 G CA 0.242 45.378 45.100 0.061 0.000 0.646 23 G HN 0.790 nan 8.290 nan 0.000 0.517 24 D N 0.391 120.904 120.400 0.188 0.000 2.181 24 D HA 0.459 5.099 4.640 -0.000 0.000 0.248 24 D C 0.769 177.247 176.300 0.296 0.000 1.020 24 D CA -0.661 53.484 54.000 0.242 0.000 0.891 24 D CB 1.217 42.199 40.800 0.303 0.000 1.187 24 D HN -0.039 nan 8.370 nan 0.000 0.443 25 D N 0.325 120.842 120.400 0.195 0.000 2.097 25 D HA -0.018 4.621 4.640 -0.000 0.000 0.197 25 D C 0.452 176.871 176.300 0.199 0.000 0.984 25 D CA 1.048 55.151 54.000 0.171 0.000 0.826 25 D CB 0.334 41.188 40.800 0.091 0.000 0.973 25 D HN 0.410 nan 8.370 nan 0.000 0.460 26 A N 0.359 123.194 122.820 0.026 0.000 2.469 26 A HA 0.543 4.863 4.320 -0.000 0.000 0.299 26 A C -2.580 174.477 177.584 -0.879 0.000 1.098 26 A CA -1.389 50.488 52.037 -0.267 0.000 0.737 26 A CB 1.417 20.282 19.000 -0.225 0.000 1.312 26 A HN -0.179 nan 8.150 nan 0.000 0.414 27 P HA 0.034 nan 4.420 nan 0.000 0.260 27 P C 0.037 176.823 177.300 -0.855 0.000 1.172 27 P CA 0.406 62.509 63.100 -1.662 0.000 0.760 27 P CB 0.603 31.388 31.700 -1.525 0.000 0.773 28 R N 2.498 122.611 120.500 -0.646 0.000 2.119 28 R HA 0.145 4.485 4.340 -0.000 0.000 0.222 28 R C 0.816 176.930 176.300 -0.309 0.000 1.088 28 R CA 1.014 56.871 56.100 -0.404 0.000 0.984 28 R CB 0.149 30.217 30.300 -0.385 0.000 0.884 28 R HN 0.548 nan 8.270 nan 0.000 0.447 29 A N 0.716 123.360 122.820 -0.293 0.000 2.340 29 A HA 0.514 4.834 4.320 -0.000 0.000 0.297 29 A C -0.971 176.552 177.584 -0.101 0.000 1.195 29 A CA -0.576 51.407 52.037 -0.090 0.000 0.769 29 A CB 1.312 20.358 19.000 0.077 0.000 1.163 29 A HN -0.032 nan 8.150 nan 0.000 0.472 30 V N 3.548 123.420 119.914 -0.071 0.000 2.398 30 V HA 0.751 4.871 4.120 -0.000 0.000 0.286 30 V C -0.685 175.438 176.094 0.049 0.000 1.026 30 V CA -0.280 61.939 62.300 -0.135 0.000 0.868 30 V CB 0.552 32.296 31.823 -0.132 0.000 0.982 30 V HN 0.788 nan 8.190 nan 0.000 0.443 31 F N 3.279 123.206 119.950 -0.039 0.000 2.626 31 F HA 0.782 5.309 4.527 -0.000 0.000 0.311 31 F C -3.058 172.726 175.800 -0.025 0.000 1.088 31 F CA -3.673 54.315 58.000 -0.019 0.000 0.949 31 F CB 0.959 39.966 39.000 0.011 0.000 1.322 31 F HN 0.187 nan 8.300 nan 0.000 0.461 32 P HA 0.089 nan 4.420 nan 0.000 0.261 32 P C 0.104 177.437 177.300 0.055 0.000 1.183 32 P CA 0.629 63.762 63.100 0.056 0.000 0.761 32 P CB 0.916 32.637 31.700 0.036 0.000 0.785 33 S N 2.659 118.317 115.700 -0.070 0.000 2.421 33 S HA 0.034 4.503 4.470 -0.000 0.000 0.224 33 S C 0.832 175.339 174.600 -0.154 0.000 1.035 33 S CA 0.055 58.199 58.200 -0.093 0.000 0.953 33 S CB -0.650 62.463 63.200 -0.145 0.000 0.810 33 S HN 0.407 nan 8.310 nan 0.000 0.497 34 I N 1.897 122.302 120.570 -0.276 0.000 3.227 34 I HA -0.135 4.035 4.170 -0.000 0.000 0.332 34 I C -0.022 175.957 176.117 -0.229 0.000 1.174 34 I CA 0.288 61.339 61.300 -0.415 0.000 1.478 34 I CB -0.294 37.333 38.000 -0.621 0.000 1.281 34 I HN -0.142 nan 8.210 nan 0.000 0.542 35 V N 4.310 124.087 119.914 -0.228 0.000 2.459 35 V HA 0.744 4.864 4.120 -0.000 0.000 0.295 35 V C 0.568 176.574 176.094 -0.147 0.000 1.029 35 V CA -0.278 61.926 62.300 -0.161 0.000 0.874 35 V CB 1.419 33.136 31.823 -0.176 0.000 0.985 35 V HN 0.996 nan 8.190 nan 0.000 0.438 36 G N 3.972 112.716 108.800 -0.094 0.000 2.574 36 G HA2 0.602 4.562 3.960 -0.000 0.000 0.306 36 G HA3 0.602 4.562 3.960 -0.000 0.000 0.306 36 G C -0.855 174.019 174.900 -0.044 0.000 1.334 36 G CA -0.716 44.352 45.100 -0.053 0.000 0.954 36 G HN 0.614 nan 8.290 nan 0.000 0.500 37 R N 3.253 123.717 120.500 -0.060 0.000 2.346 37 R HA 0.538 4.878 4.340 -0.000 0.000 0.311 37 R C -1.939 174.350 176.300 -0.018 0.000 0.983 37 R CA -2.343 53.716 56.100 -0.068 0.000 0.880 37 R CB 1.326 31.574 30.300 -0.087 0.000 1.100 37 R HN 0.193 nan 8.270 nan 0.000 0.453 38 P HA -0.256 nan 4.420 nan 0.000 0.218 38 P C -0.381 176.925 177.300 0.010 0.000 1.147 38 P CA 1.306 64.436 63.100 0.052 0.000 0.827 38 P CB -0.059 31.691 31.700 0.084 0.000 0.778 39 R N -1.071 119.409 120.500 -0.034 0.000 3.591 39 R HA -0.230 4.110 4.340 -0.000 0.000 0.268 39 R C -1.091 175.063 176.300 -0.244 0.000 1.102 39 R CA 0.976 57.012 56.100 -0.106 0.000 0.732 39 R CB -2.450 27.781 30.300 -0.114 0.000 1.117 39 R HN 0.459 nan 8.270 nan 0.000 0.472 40 H N -1.232 117.846 119.070 0.013 0.000 3.952 40 H HA -0.010 4.546 4.556 -0.000 0.000 0.494 40 H C -1.090 174.248 175.328 0.016 0.000 1.826 40 H CA -0.826 55.230 56.048 0.014 0.000 1.639 40 H CB 0.553 30.326 29.762 0.018 0.000 2.914 40 H HN 0.151 nan 8.280 nan 0.000 0.375 41 Q N 1.881 121.767 119.800 0.144 0.000 3.042 41 Q HA 0.059 4.399 4.340 -0.000 0.000 0.358 41 Q C 0.354 176.402 176.000 0.080 0.000 1.064 41 Q CA 1.376 57.227 55.803 0.079 0.000 1.188 41 Q CB 0.220 28.991 28.738 0.054 0.000 0.967 41 Q HN 0.657 nan 8.270 nan 0.000 0.414 42 G N 0.780 109.627 108.800 0.078 0.000 3.016 42 G HA2 0.808 4.768 3.960 -0.000 0.000 0.270 42 G HA3 0.808 4.768 3.960 -0.000 0.000 0.270 42 G C -1.274 173.678 174.900 0.087 0.000 1.352 42 G CA -0.351 44.805 45.100 0.094 0.000 1.060 42 G HN 0.730 nan 8.290 nan 0.000 0.538 43 V N 0.332 120.316 119.914 0.116 0.000 2.416 43 V HA -0.010 4.110 4.120 -0.000 0.000 0.314 43 V C -0.467 175.669 176.094 0.069 0.000 1.724 43 V CA -0.995 61.380 62.300 0.126 0.000 1.127 43 V CB 0.855 32.728 31.823 0.084 0.000 1.613 43 V HN 1.009 nan 8.190 nan 0.000 0.493 44 M N 4.909 124.543 119.600 0.058 0.000 2.238 44 M HA 0.390 4.870 4.480 -0.000 0.000 0.347 44 M C 0.032 176.343 176.300 0.019 0.000 1.173 44 M CA 0.192 55.499 55.300 0.011 0.000 1.147 44 M CB 1.405 33.987 32.600 -0.031 0.000 1.547 44 M HN 0.544 nan 8.290 nan 0.000 0.455 45 V N 4.977 124.896 119.914 0.009 0.000 2.096 45 V HA 0.392 4.512 4.120 -0.000 0.000 0.259 45 V C 0.844 176.941 176.094 0.004 0.000 1.420 45 V CA 0.457 62.763 62.300 0.009 0.000 1.336 45 V CB -0.282 31.544 31.823 0.006 0.000 1.394 45 V HN 1.040 nan 8.190 nan 0.000 0.494 46 G N 4.594 113.398 108.800 0.008 0.000 4.504 46 G HA2 0.374 4.334 3.960 -0.000 0.000 0.229 46 G HA3 0.374 4.334 3.960 -0.000 0.000 0.229 46 G C -0.637 174.271 174.900 0.013 0.000 3.132 46 G CA 0.009 45.112 45.100 0.005 0.000 0.731 46 G HN 0.563 nan 8.290 nan 0.000 0.253 47 M N -1.278 118.340 119.600 0.029 0.000 2.924 47 M HA 0.543 5.023 4.480 -0.000 0.000 0.259 47 M C -0.007 176.322 176.300 0.049 0.000 0.924 47 M CA -0.511 54.822 55.300 0.053 0.000 0.805 47 M CB 0.301 32.962 32.600 0.101 0.000 1.684 47 M HN 0.543 nan 8.290 nan 0.000 0.572 48 G N 0.725 109.549 108.800 0.039 0.000 2.683 48 G HA2 0.248 4.208 3.960 -0.000 0.000 0.260 48 G HA3 0.248 4.208 3.960 -0.000 0.000 0.260 48 G C -0.539 174.368 174.900 0.012 0.000 1.238 48 G CA -0.290 44.818 45.100 0.014 0.000 0.934 48 G HN 0.760 nan 8.290 nan 0.000 0.534 49 Q N 0.350 120.145 119.800 -0.008 0.000 2.431 49 Q HA 0.072 4.412 4.340 -0.000 0.000 0.234 49 Q C -0.473 175.491 176.000 -0.059 0.000 1.203 49 Q CA 0.231 56.025 55.803 -0.015 0.000 0.902 49 Q CB 0.165 28.893 28.738 -0.016 0.000 1.455 49 Q HN 0.187 nan 8.270 nan 0.000 0.515 50 K N 3.445 123.799 120.400 -0.076 0.000 2.347 50 K HA 0.177 4.497 4.320 -0.000 0.000 0.262 50 K C -0.815 175.536 176.600 -0.416 0.000 1.052 50 K CA -0.332 55.817 56.287 -0.229 0.000 0.946 50 K CB 0.939 33.337 32.500 -0.170 0.000 1.220 50 K HN 0.350 nan 8.250 nan 0.000 0.450 51 D N 0.956 121.140 120.400 -0.361 0.000 2.538 51 D HA 0.008 4.648 4.640 -0.000 0.000 0.231 51 D C -0.323 175.747 176.300 -0.383 0.000 1.229 51 D CA 0.180 53.980 54.000 -0.333 0.000 0.828 51 D CB 0.629 41.344 40.800 -0.141 0.000 1.035 51 D HN 0.327 nan 8.370 nan 0.000 0.495 52 S N -0.129 115.257 115.700 -0.523 0.000 2.756 52 S HA 0.469 4.939 4.470 -0.000 0.000 0.303 52 S C -0.808 173.472 174.600 -0.534 0.000 1.135 52 S CA -0.808 57.161 58.200 -0.385 0.000 1.066 52 S CB 0.802 63.858 63.200 -0.240 0.000 1.008 52 S HN -0.115 nan 8.310 nan 0.000 0.482 53 Y N 1.754 121.994 120.300 -0.100 0.000 2.352 53 Y HA 0.673 5.223 4.550 -0.000 0.000 0.326 53 Y C 0.252 176.073 175.900 -0.132 0.000 1.166 53 Y CA -1.060 56.969 58.100 -0.119 0.000 1.182 53 Y CB 1.605 40.009 38.460 -0.092 0.000 1.216 53 Y HN 0.582 nan 8.280 nan 0.000 0.474 54 V N 2.107 122.002 119.914 -0.032 0.000 2.680 54 V HA 0.748 4.868 4.120 -0.000 0.000 0.309 54 V C 0.470 176.559 176.094 -0.007 0.000 1.052 54 V CA -0.069 62.203 62.300 -0.047 0.000 0.908 54 V CB 1.257 33.029 31.823 -0.085 0.000 1.001 54 V HN 1.063 nan 8.190 nan 0.000 0.431 55 G N 4.619 113.438 108.800 0.032 0.000 2.531 55 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.274 55 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.274 55 G C 0.409 175.312 174.900 0.005 0.000 1.159 55 G CA 0.760 45.892 45.100 0.053 0.000 0.969 55 G HN 0.948 nan 8.290 nan 0.000 0.554 56 D N 1.190 121.596 120.400 0.009 0.000 2.249 56 D HA 0.042 4.682 4.640 -0.000 0.000 0.205 56 D C 2.002 178.285 176.300 -0.028 0.000 0.962 56 D CA 1.598 55.594 54.000 -0.007 0.000 0.860 56 D CB -0.680 40.121 40.800 0.002 0.000 0.955 56 D HN 0.909 nan 8.370 nan 0.000 0.505 57 E N 0.327 120.504 120.200 -0.038 0.000 2.516 57 E HA 0.088 4.438 4.350 -0.000 0.000 0.199 57 E C 1.182 177.737 176.600 -0.074 0.000 1.069 57 E CA 0.628 56.985 56.400 -0.072 0.000 0.876 57 E CB -0.051 29.605 29.700 -0.073 0.000 0.843 57 E HN 0.339 nan 8.360 nan 0.000 0.530 58 A N 0.462 123.267 122.820 -0.026 0.000 2.456 58 A HA 0.080 4.400 4.320 -0.000 0.000 0.237 58 A C 1.885 179.453 177.584 -0.026 0.000 1.217 58 A CA 0.110 52.146 52.037 -0.002 0.000 0.962 58 A CB 0.309 19.324 19.000 0.026 0.000 1.079 58 A HN 0.148 nan 8.150 nan 0.000 0.536 59 Q N 0.800 120.581 119.800 -0.030 0.000 2.062 59 Q HA 0.015 4.355 4.340 -0.000 0.000 0.196 59 Q C 1.119 177.106 176.000 -0.022 0.000 0.967 59 Q CA 2.075 57.865 55.803 -0.021 0.000 0.832 59 Q CB -0.202 28.528 28.738 -0.013 0.000 0.899 59 Q HN 0.402 nan 8.270 nan 0.000 0.442 60 S N 0.374 116.052 115.700 -0.038 0.000 2.859 60 S HA 0.182 4.652 4.470 -0.000 0.000 0.245 60 S C -0.072 174.490 174.600 -0.063 0.000 1.008 60 S CA 0.095 58.268 58.200 -0.045 0.000 1.089 60 S CB -0.091 63.078 63.200 -0.052 0.000 0.798 60 S HN 0.308 nan 8.310 nan 0.000 0.477 61 K N -0.086 120.282 120.400 -0.053 0.000 2.612 61 K HA 0.094 4.414 4.320 -0.000 0.000 0.177 61 K C 1.361 177.954 176.600 -0.013 0.000 1.333 61 K CA -0.171 56.086 56.287 -0.050 0.000 1.120 61 K CB 0.239 32.679 32.500 -0.100 0.000 1.121 61 K HN 0.188 nan 8.250 nan 0.000 0.556 62 R N 1.315 121.812 120.500 -0.005 0.000 2.105 62 R HA -0.102 4.238 4.340 -0.000 0.000 0.239 62 R C 1.698 178.011 176.300 0.022 0.000 1.135 62 R CA 2.184 58.289 56.100 0.008 0.000 0.967 62 R CB -0.390 29.916 30.300 0.010 0.000 0.861 62 R HN 0.212 nan 8.270 nan 0.000 0.442 63 G N 2.216 111.030 108.800 0.024 0.000 2.418 63 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 63 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 63 G C 1.544 176.464 174.900 0.033 0.000 1.158 63 G CA 1.011 46.131 45.100 0.034 0.000 0.771 63 G HN 0.559 nan 8.290 nan 0.000 0.545 64 I N -1.875 118.711 120.570 0.027 0.000 3.793 64 I HA 0.458 4.628 4.170 -0.000 0.000 0.315 64 I C -0.003 176.142 176.117 0.046 0.000 1.275 64 I CA -0.137 61.186 61.300 0.038 0.000 1.214 64 I CB -0.042 37.978 38.000 0.033 0.000 1.018 64 I HN -0.071 nan 8.210 nan 0.000 0.439 65 L N 0.163 121.407 121.223 0.037 0.000 2.333 65 L HA 0.524 4.864 4.340 -0.000 0.000 0.263 65 L C -0.290 176.590 176.870 0.016 0.000 1.014 65 L CA -0.669 54.194 54.840 0.037 0.000 0.820 65 L CB 2.244 44.336 42.059 0.055 0.000 1.352 65 L HN -0.148 nan 8.230 nan 0.000 0.421 66 T N 2.639 117.193 114.554 0.000 0.000 2.749 66 T HA 0.531 4.881 4.350 -0.000 0.000 0.287 66 T C -0.289 174.394 174.700 -0.028 0.000 0.970 66 T CA -0.312 61.782 62.100 -0.011 0.000 0.980 66 T CB 0.262 69.116 68.868 -0.023 0.000 0.924 66 T HN 0.216 nan 8.240 nan 0.000 0.456 67 L N 4.527 125.735 121.223 -0.025 0.000 2.264 67 L HA 0.487 4.827 4.340 -0.000 0.000 0.289 67 L C 0.503 177.329 176.870 -0.074 0.000 1.044 67 L CA -0.600 54.193 54.840 -0.079 0.000 0.807 67 L CB 0.840 42.837 42.059 -0.104 0.000 1.192 67 L HN 0.325 nan 8.230 nan 0.000 0.425 68 K N 2.584 122.907 120.400 -0.129 0.000 2.183 68 K HA 0.301 4.621 4.320 -0.000 0.000 0.274 68 K C -0.827 175.656 176.600 -0.195 0.000 1.009 68 K CA -0.535 55.696 56.287 -0.094 0.000 0.888 68 K CB 1.244 33.672 32.500 -0.119 0.000 1.078 68 K HN 0.350 nan 8.250 nan 0.000 0.459 69 Y N 3.383 123.596 120.300 -0.145 0.000 2.882 69 Y HA 0.100 4.650 4.550 -0.000 0.000 0.361 69 Y C -1.695 174.112 175.900 -0.156 0.000 1.058 69 Y CA -2.033 55.981 58.100 -0.144 0.000 1.575 69 Y CB -0.390 37.974 38.460 -0.161 0.000 1.383 69 Y HN 0.715 nan 8.280 nan 0.000 0.515 70 P HA -0.355 nan 4.420 nan 0.000 0.237 70 P C -0.083 177.063 177.300 -0.256 0.000 1.042 70 P CA 1.820 64.765 63.100 -0.258 0.000 1.029 70 P CB -0.002 31.508 31.700 -0.317 0.000 0.696 71 I N -0.838 119.605 120.570 -0.212 0.000 2.385 71 I HA 0.330 4.500 4.170 -0.000 0.000 0.294 71 I C 0.631 176.686 176.117 -0.103 0.000 0.988 71 I CA -0.344 60.856 61.300 -0.167 0.000 1.265 71 I CB 1.258 39.175 38.000 -0.138 0.000 1.388 71 I HN -0.125 nan 8.210 nan 0.000 0.480 72 E N 5.060 125.208 120.200 -0.086 0.000 2.294 72 E HA 0.232 4.582 4.350 -0.000 0.000 0.272 72 E C -0.811 175.737 176.600 -0.087 0.000 0.896 72 E CA -0.550 55.779 56.400 -0.119 0.000 0.802 72 E CB 0.527 30.164 29.700 -0.105 0.000 1.267 72 E HN 0.688 nan 8.360 nan 0.000 0.406 73 H N 2.642 121.720 119.070 0.013 0.000 2.776 73 H HA -0.241 4.315 4.556 -0.000 0.000 0.300 73 H C 0.899 176.233 175.328 0.010 0.000 1.161 73 H CA 1.798 57.846 56.048 -0.001 0.000 1.147 73 H CB -1.388 28.366 29.762 -0.013 0.000 1.366 73 H HN 1.043 nan 8.280 nan 0.000 0.397 74 G N -1.190 107.654 108.800 0.074 0.000 2.253 74 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.251 74 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.251 74 G C 0.282 175.212 174.900 0.051 0.000 0.998 74 G CA 0.326 45.462 45.100 0.062 0.000 0.621 74 G HN 0.397 nan 8.290 nan 0.000 0.524 75 I N 1.360 121.960 120.570 0.049 0.000 2.437 75 I HA 0.530 4.700 4.170 -0.000 0.000 0.298 75 I C 0.761 176.847 176.117 -0.051 0.000 0.984 75 I CA -1.293 60.031 61.300 0.041 0.000 1.214 75 I CB 1.476 39.521 38.000 0.075 0.000 1.365 75 I HN -0.110 nan 8.210 nan 0.000 0.469 76 V N 5.274 125.109 119.914 -0.131 0.000 2.432 76 V HA 0.169 4.289 4.120 -0.000 0.000 0.271 76 V C 1.307 177.171 176.094 -0.384 0.000 1.046 76 V CA -0.014 62.040 62.300 -0.410 0.000 0.945 76 V CB 1.146 32.450 31.823 -0.865 0.000 0.992 76 V HN 1.007 nan 8.190 nan 0.000 0.471 77 T N 0.512 114.871 114.554 -0.324 0.000 3.037 77 T HA 0.100 4.450 4.350 -0.000 0.000 0.252 77 T C 0.708 175.259 174.700 -0.248 0.000 1.073 77 T CA 0.095 62.078 62.100 -0.196 0.000 1.091 77 T CB 0.100 68.904 68.868 -0.106 0.000 0.935 77 T HN 0.487 nan 8.240 nan 0.000 0.488 78 N N -0.533 117.932 118.700 -0.392 0.000 2.531 78 N HA 0.193 4.933 4.740 -0.000 0.000 0.268 78 N C -0.805 174.464 175.510 -0.402 0.000 1.023 78 N CA -0.482 52.400 53.050 -0.280 0.000 0.896 78 N CB 1.192 39.565 38.487 -0.189 0.000 1.233 78 N HN 0.299 nan 8.380 nan 0.000 0.512 79 W N 1.663 122.947 121.300 -0.027 0.000 2.476 79 W HA 0.020 4.680 4.660 -0.000 0.000 0.281 79 W C 1.330 177.833 176.519 -0.027 0.000 1.230 79 W CA 0.201 57.534 57.345 -0.020 0.000 1.287 79 W CB 0.488 29.963 29.460 0.025 0.000 1.108 79 W HN 0.525 nan 8.180 nan 0.000 0.567 80 D N -0.594 119.892 120.400 0.144 0.000 2.249 80 D HA -0.135 4.505 4.640 -0.000 0.000 0.205 80 D C 1.407 177.708 176.300 0.002 0.000 0.962 80 D CA 1.107 55.162 54.000 0.091 0.000 0.860 80 D CB -0.640 40.192 40.800 0.052 0.000 0.955 80 D HN 0.164 nan 8.370 nan 0.000 0.505 81 D N 0.122 120.478 120.400 -0.072 0.000 2.183 81 D HA -0.060 4.580 4.640 -0.000 0.000 0.203 81 D C 1.917 178.099 176.300 -0.197 0.000 0.969 81 D CA 0.356 54.277 54.000 -0.132 0.000 0.842 81 D CB 0.060 40.770 40.800 -0.150 0.000 0.957 81 D HN 0.087 nan 8.370 nan 0.000 0.484 82 M N 1.312 120.736 119.600 -0.293 0.000 2.117 82 M HA -0.140 4.340 4.480 -0.000 0.000 0.262 82 M C 1.752 177.823 176.300 -0.382 0.000 1.065 82 M CA 1.443 56.433 55.300 -0.516 0.000 1.114 82 M CB -0.094 32.049 32.600 -0.762 0.000 1.361 82 M HN -0.101 nan 8.290 nan 0.000 0.408 83 E N -0.390 119.800 120.200 -0.015 0.000 2.085 83 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 83 E C 1.888 178.668 176.600 0.300 0.000 0.994 83 E CA 1.145 57.717 56.400 0.287 0.000 0.801 83 E CB -0.120 29.756 29.700 0.294 0.000 0.743 83 E HN 0.418 nan 8.360 nan 0.000 0.453 84 K N 0.819 121.285 120.400 0.109 0.000 2.044 84 K HA -0.151 4.169 4.320 -0.000 0.000 0.210 84 K C 2.140 178.816 176.600 0.127 0.000 1.049 84 K CA 1.034 57.373 56.287 0.086 0.000 0.927 84 K CB -0.661 31.806 32.500 -0.054 0.000 0.713 84 K HN 0.252 nan 8.250 nan 0.000 0.443 85 I N -0.512 120.053 120.570 -0.009 0.000 2.163 85 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 85 I C 2.337 178.534 176.117 0.133 0.000 1.085 85 I CA 1.199 62.510 61.300 0.019 0.000 1.347 85 I CB -0.304 37.614 38.000 -0.137 0.000 1.044 85 I HN 0.195 nan 8.210 nan 0.000 0.408 86 W N 0.725 122.086 121.300 0.101 0.000 2.353 86 W HA -0.207 4.453 4.660 -0.000 0.000 0.319 86 W C 2.647 179.059 176.519 -0.179 0.000 1.207 86 W CA 1.541 58.790 57.345 -0.159 0.000 1.291 86 W CB -1.559 27.878 29.460 -0.039 0.000 1.159 86 W HN 0.298 nan 8.180 nan 0.000 0.478 87 H N -1.358 117.953 119.070 0.402 0.000 2.325 87 H HA -0.321 4.235 4.556 -0.000 0.000 0.293 87 H C 2.300 177.868 175.328 0.401 0.000 1.106 87 H CA 2.785 59.181 56.048 0.580 0.000 1.247 87 H CB -0.432 29.688 29.762 0.598 0.000 1.359 87 H HN 0.124 nan 8.280 nan 0.000 0.488 88 H N -0.658 118.602 119.070 0.317 0.000 2.353 88 H HA -0.102 4.454 4.556 -0.000 0.000 0.300 88 H C 2.131 177.403 175.328 -0.092 0.000 1.090 88 H CA 2.167 58.269 56.048 0.089 0.000 1.327 88 H CB -0.424 29.297 29.762 -0.068 0.000 1.383 88 H HN 0.362 nan 8.280 nan 0.000 0.508 89 T N 0.399 114.813 114.554 -0.234 0.000 2.597 89 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 89 T C 1.621 176.091 174.700 -0.383 0.000 1.053 89 T CA 2.013 63.924 62.100 -0.315 0.000 1.165 89 T CB -0.539 68.113 68.868 -0.360 0.000 0.863 89 T HN 0.215 nan 8.240 nan 0.000 0.427 90 F N 0.000 119.809 119.950 -0.236 0.000 2.094 90 F HA 0.142 4.669 4.527 -0.000 0.000 0.291 90 F C 2.199 177.761 175.800 -0.397 0.000 1.109 90 F CA 0.404 58.152 58.000 -0.420 0.000 1.221 90 F CB -1.203 37.347 39.000 -0.751 0.000 1.014 90 F HN 0.150 nan 8.300 nan 0.000 0.473 91 Y N -0.228 120.088 120.300 0.027 0.000 2.561 91 Y HA -0.003 4.547 4.550 -0.000 0.000 0.291 91 Y C 1.485 177.362 175.900 -0.038 0.000 1.141 91 Y CA 0.916 59.008 58.100 -0.012 0.000 1.303 91 Y CB -0.815 37.620 38.460 -0.041 0.000 1.015 91 Y HN 0.206 nan 8.280 nan 0.000 0.547 92 N N -1.913 116.767 118.700 -0.033 0.000 2.430 92 N HA -0.011 4.729 4.740 -0.000 0.000 0.235 92 N C 1.191 176.536 175.510 -0.274 0.000 1.108 92 N CA 0.178 53.149 53.050 -0.132 0.000 0.834 92 N CB 0.262 38.664 38.487 -0.142 0.000 1.430 92 N HN -0.016 nan 8.380 nan 0.000 0.463 93 E N 1.102 121.038 120.200 -0.441 0.000 2.057 93 E HA 0.195 4.545 4.350 -0.000 0.000 0.190 93 E C 1.489 177.968 176.600 -0.203 0.000 0.969 93 E CA 0.747 56.940 56.400 -0.344 0.000 0.812 93 E CB 0.251 29.687 29.700 -0.440 0.000 0.777 93 E HN 0.158 nan 8.360 nan 0.000 0.455 94 L N -0.036 121.080 121.223 -0.178 0.000 2.477 94 L HA 0.195 4.535 4.340 -0.000 0.000 0.220 94 L C -0.020 176.834 176.870 -0.027 0.000 1.106 94 L CA 0.002 54.753 54.840 -0.148 0.000 0.851 94 L CB 0.150 42.103 42.059 -0.177 0.000 0.994 94 L HN 0.030 nan 8.230 nan 0.000 0.462 95 R N -0.152 120.329 120.500 -0.032 0.000 3.261 95 R HA -0.109 4.231 4.340 -0.000 0.000 0.257 95 R C -0.743 175.572 176.300 0.026 0.000 1.014 95 R CA 0.149 56.255 56.100 0.011 0.000 0.681 95 R CB -2.561 27.752 30.300 0.022 0.000 1.155 95 R HN 0.155 nan 8.270 nan 0.000 0.424 96 V N -0.244 119.655 119.914 -0.025 0.000 3.103 96 V HA 0.867 4.987 4.120 -0.000 0.000 0.318 96 V C -0.199 175.788 176.094 -0.178 0.000 1.114 96 V CA -0.318 61.941 62.300 -0.070 0.000 1.020 96 V CB 2.249 34.036 31.823 -0.059 0.000 1.085 96 V HN 0.443 nan 8.190 nan 0.000 0.446 97 A N 3.638 126.382 122.820 -0.126 0.000 2.304 97 A HA 0.744 5.064 4.320 -0.000 0.000 0.314 97 A C -2.283 175.174 177.584 -0.212 0.000 1.187 97 A CA -1.455 50.494 52.037 -0.147 0.000 0.810 97 A CB 1.399 20.394 19.000 -0.009 0.000 1.183 97 A HN 0.635 nan 8.150 nan 0.000 0.487 98 P HA -0.143 nan 4.420 nan 0.000 0.218 98 P C 1.025 178.161 177.300 -0.274 0.000 1.149 98 P CA 1.158 63.910 63.100 -0.580 0.000 0.817 98 P CB 0.314 31.563 31.700 -0.752 0.000 0.785 99 E N 0.116 120.233 120.200 -0.139 0.000 2.512 99 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 99 E C 0.577 177.110 176.600 -0.111 0.000 1.083 99 E CA 0.804 57.150 56.400 -0.092 0.000 0.873 99 E CB -0.438 29.240 29.700 -0.037 0.000 0.897 99 E HN 0.405 nan 8.360 nan 0.000 0.514 100 E N -0.132 119.981 120.200 -0.145 0.000 2.606 100 E HA 0.152 4.502 4.350 -0.000 0.000 0.224 100 E C -0.233 176.067 176.600 -0.501 0.000 0.930 100 E CA -0.105 56.135 56.400 -0.267 0.000 1.125 100 E CB 0.569 30.119 29.700 -0.251 0.000 1.123 100 E HN 0.243 nan 8.360 nan 0.000 0.522 101 H N 1.102 120.042 119.070 -0.216 0.000 2.667 101 H HA 0.260 4.816 4.556 -0.000 0.000 0.353 101 H C -2.565 172.583 175.328 -0.299 0.000 1.072 101 H CA -2.047 53.866 56.048 -0.226 0.000 1.214 101 H CB 2.019 31.668 29.762 -0.188 0.000 1.600 101 H HN -0.034 nan 8.280 nan 0.000 0.527 102 P HA 0.045 nan 4.420 nan 0.000 0.275 102 P C -0.214 176.868 177.300 -0.363 0.000 1.228 102 P CA -0.394 62.363 63.100 -0.572 0.000 0.786 102 P CB 1.518 32.528 31.700 -1.150 0.000 0.927 103 V N 1.156 120.886 119.914 -0.307 0.000 2.555 103 V HA 0.557 4.677 4.120 -0.000 0.000 0.302 103 V C -0.416 175.792 176.094 0.191 0.000 1.038 103 V CA -1.153 61.118 62.300 -0.048 0.000 0.887 103 V CB 1.503 33.281 31.823 -0.076 0.000 0.991 103 V HN 0.415 nan 8.190 nan 0.000 0.434 104 L N 5.402 126.794 121.223 0.281 0.000 2.265 104 L HA 0.627 4.967 4.340 -0.000 0.000 0.289 104 L C -0.751 176.196 176.870 0.128 0.000 1.033 104 L CA -0.292 54.752 54.840 0.340 0.000 0.814 104 L CB 0.882 43.073 42.059 0.220 0.000 1.203 104 L HN 0.729 nan 8.230 nan 0.000 0.423 105 L N 4.483 125.755 121.223 0.082 0.000 2.309 105 L HA 0.552 4.892 4.340 -0.000 0.000 0.282 105 L C 0.551 177.450 176.870 0.048 0.000 1.036 105 L CA -0.652 54.196 54.840 0.013 0.000 0.806 105 L CB 1.811 43.827 42.059 -0.071 0.000 1.220 105 L HN 0.644 nan 8.230 nan 0.000 0.429 106 T N -0.535 114.057 114.554 0.063 0.000 2.881 106 T HA 0.623 4.973 4.350 -0.000 0.000 0.278 106 T C -0.415 174.324 174.700 0.066 0.000 0.982 106 T CA -0.764 61.365 62.100 0.048 0.000 0.989 106 T CB 1.773 70.665 68.868 0.039 0.000 1.058 106 T HN 0.736 nan 8.240 nan 0.000 0.529 107 E N -0.435 119.786 120.200 0.034 0.000 2.408 107 E HA 0.631 4.981 4.350 -0.000 0.000 0.275 107 E C -0.989 175.621 176.600 0.017 0.000 0.935 107 E CA -1.614 54.813 56.400 0.044 0.000 0.775 107 E CB 1.378 31.096 29.700 0.029 0.000 1.277 107 E HN 0.841 nan 8.360 nan 0.000 0.455 108 A N 2.166 125.009 122.820 0.038 0.000 2.498 108 A HA 0.340 4.660 4.320 -0.000 0.000 0.239 108 A C -2.136 175.419 177.584 -0.047 0.000 1.068 108 A CA -0.958 51.099 52.037 0.034 0.000 0.766 108 A CB -0.650 18.405 19.000 0.092 0.000 1.003 108 A HN 0.472 nan 8.150 nan 0.000 0.497 109 P HA 0.128 nan 4.420 nan 0.000 0.263 109 P C 0.263 176.972 177.300 -0.985 0.000 1.175 109 P CA 0.422 63.318 63.100 -0.341 0.000 0.761 109 P CB 0.118 31.731 31.700 -0.145 0.000 0.794 110 L N -1.372 118.544 121.223 -2.178 0.000 4.040 110 L HA -0.284 4.056 4.340 -0.000 0.000 0.410 110 L C 0.578 177.814 176.870 0.610 0.000 1.187 110 L CA 0.026 53.118 54.840 -2.912 0.000 0.956 110 L CB -1.757 15.789 42.059 -40.854 0.000 2.022 110 L HN 0.506 nan 8.230 nan 0.000 0.897 111 N N 1.557 120.335 118.700 0.131 0.000 2.447 111 N HA 0.189 4.929 4.740 -0.000 0.000 0.263 111 N C -2.142 173.460 175.510 0.154 0.000 1.226 111 N CA -1.073 52.075 53.050 0.164 0.000 0.906 111 N CB 0.674 39.218 38.487 0.095 0.000 1.060 111 N HN -0.055 nan 8.380 nan 0.000 0.468 112 P HA -0.069 nan 4.420 nan 0.000 0.264 112 P C 0.587 177.958 177.300 0.118 0.000 1.179 112 P CA -0.023 63.151 63.100 0.124 0.000 0.763 112 P CB 0.508 32.283 31.700 0.125 0.000 0.806 113 K N 3.068 123.509 120.400 0.070 0.000 2.032 113 K HA -0.254 4.066 4.320 -0.000 0.000 0.218 113 K C 1.813 178.519 176.600 0.178 0.000 1.054 113 K CA 2.480 58.801 56.287 0.056 0.000 0.941 113 K CB -1.330 31.146 32.500 -0.040 0.000 0.720 113 K HN 0.544 nan 8.250 nan 0.000 0.449 114 A N 1.396 124.297 122.820 0.135 0.000 2.067 114 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 114 A C 1.820 179.472 177.584 0.113 0.000 1.158 114 A CA 1.547 53.655 52.037 0.119 0.000 0.661 114 A CB -0.455 18.598 19.000 0.089 0.000 0.801 114 A HN 0.359 nan 8.150 nan 0.000 0.452 115 N N -0.061 118.752 118.700 0.189 0.000 2.135 115 N HA -0.072 4.668 4.740 -0.000 0.000 0.186 115 N C 1.789 177.434 175.510 0.226 0.000 1.027 115 N CA 1.352 54.578 53.050 0.293 0.000 0.849 115 N CB -0.319 38.391 38.487 0.372 0.000 1.002 115 N HN 0.479 nan 8.380 nan 0.000 0.425 116 R N 0.922 121.539 120.500 0.195 0.000 2.091 116 R HA -0.086 4.254 4.340 -0.000 0.000 0.238 116 R C 1.829 178.189 176.300 0.100 0.000 1.136 116 R CA 1.354 57.548 56.100 0.156 0.000 0.959 116 R CB -0.219 30.189 30.300 0.181 0.000 0.856 116 R HN 0.472 nan 8.270 nan 0.000 0.437 117 E N 0.421 120.682 120.200 0.101 0.000 2.047 117 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 117 E C 1.955 178.544 176.600 -0.018 0.000 0.987 117 E CA 0.954 57.378 56.400 0.041 0.000 0.799 117 E CB -0.048 29.685 29.700 0.056 0.000 0.752 117 E HN 0.182 nan 8.360 nan 0.000 0.449 118 K N 1.178 121.500 120.400 -0.130 0.000 2.147 118 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 118 K C 2.356 178.802 176.600 -0.258 0.000 1.049 118 K CA 1.402 57.475 56.287 -0.357 0.000 0.936 118 K CB -0.054 31.881 32.500 -0.943 0.000 0.722 118 K HN 0.165 nan 8.250 nan 0.000 0.446 119 M N -1.357 118.218 119.600 -0.042 0.000 2.419 119 M HA -0.017 4.463 4.480 -0.000 0.000 0.264 119 M C 1.273 177.565 176.300 -0.015 0.000 1.082 119 M CA 1.456 56.839 55.300 0.139 0.000 1.119 119 M CB -0.136 32.663 32.600 0.332 0.000 1.398 119 M HN -0.151 nan 8.290 nan 0.000 0.453 120 T N 0.951 115.487 114.554 -0.030 0.000 2.737 120 T HA -0.179 4.171 4.350 -0.000 0.000 0.265 120 T C 1.632 176.246 174.700 -0.143 0.000 1.038 120 T CA 1.962 64.021 62.100 -0.069 0.000 1.144 120 T CB -0.279 68.636 68.868 0.078 0.000 0.866 120 T HN 0.534 nan 8.240 nan 0.000 0.434 121 Q N 0.919 120.702 119.800 -0.029 0.000 1.943 121 Q HA -0.160 4.180 4.340 -0.000 0.000 0.213 121 Q C 2.136 178.108 176.000 -0.046 0.000 1.017 121 Q CA 1.988 57.797 55.803 0.010 0.000 0.874 121 Q CB -0.674 28.075 28.738 0.017 0.000 0.960 121 Q HN 0.534 nan 8.270 nan 0.000 0.417 122 I N -0.344 120.217 120.570 -0.015 0.000 2.118 122 I HA -0.368 3.802 4.170 -0.000 0.000 0.241 122 I C 2.437 178.575 176.117 0.035 0.000 1.070 122 I CA 1.396 62.727 61.300 0.052 0.000 1.327 122 I CB -0.358 37.805 38.000 0.271 0.000 1.034 122 I HN 0.448 nan 8.210 nan 0.000 0.405 123 M N -0.557 119.029 119.600 -0.023 0.000 2.082 123 M HA -0.235 4.245 4.480 -0.000 0.000 0.258 123 M C 2.419 178.550 176.300 -0.281 0.000 1.069 123 M CA 2.138 57.359 55.300 -0.132 0.000 1.102 123 M CB -1.026 31.322 32.600 -0.421 0.000 1.336 123 M HN 0.154 nan 8.290 nan 0.000 0.404 124 F N 0.426 120.230 119.950 -0.243 0.000 2.118 124 F HA -0.084 4.443 4.527 -0.000 0.000 0.293 124 F C 2.478 178.183 175.800 -0.158 0.000 1.102 124 F CA 1.163 58.976 58.000 -0.311 0.000 1.247 124 F CB -0.691 37.830 39.000 -0.799 0.000 1.017 124 F HN 0.243 nan 8.300 nan 0.000 0.475 125 E N -0.865 119.373 120.200 0.063 0.000 2.076 125 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 125 E C 2.016 178.613 176.600 -0.005 0.000 0.979 125 E CA 1.664 58.108 56.400 0.073 0.000 0.807 125 E CB -0.250 29.509 29.700 0.098 0.000 0.761 125 E HN 0.269 nan 8.360 nan 0.000 0.454 126 T N 0.133 114.632 114.554 -0.092 0.000 2.937 126 T HA 0.006 4.356 4.350 -0.000 0.000 0.260 126 T C 1.072 175.533 174.700 -0.399 0.000 1.051 126 T CA 0.724 62.664 62.100 -0.267 0.000 1.141 126 T CB -0.038 68.599 68.868 -0.386 0.000 0.879 126 T HN 0.033 nan 8.240 nan 0.000 0.459 127 F N 0.933 120.905 119.950 0.037 0.000 2.721 127 F HA 0.386 4.913 4.527 -0.000 0.000 0.301 127 F C 0.829 176.580 175.800 -0.081 0.000 1.096 127 F CA -1.030 56.959 58.000 -0.019 0.000 1.308 127 F CB -0.610 38.328 39.000 -0.103 0.000 1.086 127 F HN 0.039 nan 8.300 nan 0.000 0.587 128 N N 1.237 119.986 118.700 0.083 0.000 2.641 128 N HA -0.191 4.549 4.740 -0.000 0.000 0.267 128 N C -0.957 174.570 175.510 0.028 0.000 1.087 128 N CA 0.745 53.839 53.050 0.074 0.000 0.731 128 N CB -0.817 37.705 38.487 0.058 0.000 0.886 128 N HN 0.084 nan 8.380 nan 0.000 0.547 129 T N 2.065 116.621 114.554 0.004 0.000 2.806 129 T HA 0.304 4.654 4.350 -0.000 0.000 0.290 129 T C -1.283 173.433 174.700 0.028 0.000 0.966 129 T CA -1.229 60.796 62.100 -0.125 0.000 1.060 129 T CB 1.604 70.237 68.868 -0.393 0.000 0.927 129 T HN 0.112 nan 8.240 nan 0.000 0.485 130 P HA 0.044 nan 4.420 nan 0.000 0.216 130 P C 0.078 177.388 177.300 0.017 0.000 1.150 130 P CA 0.862 63.935 63.100 -0.045 0.000 0.837 130 P CB 0.260 31.869 31.700 -0.150 0.000 0.786 131 A N -2.086 120.687 122.820 -0.078 0.000 2.586 131 A HA 0.749 5.069 4.320 -0.000 0.000 0.291 131 A C -1.462 175.973 177.584 -0.250 0.000 1.062 131 A CA -0.533 51.456 52.037 -0.079 0.000 0.666 131 A CB 0.763 19.488 19.000 -0.458 0.000 1.281 131 A HN 0.039 nan 8.150 nan 0.000 0.421 132 M N -0.326 119.313 119.600 0.064 0.000 2.603 132 M HA 0.852 5.332 4.480 -0.000 0.000 0.275 132 M C -1.593 175.088 176.300 0.635 0.000 1.226 132 M CA -0.481 54.912 55.300 0.155 0.000 0.870 132 M CB 1.258 33.707 32.600 -0.252 0.000 1.716 132 M HN 1.249 nan 8.290 nan 0.000 0.482 133 Y N 0.361 120.984 120.300 0.538 0.000 2.562 133 Y HA 0.848 5.398 4.550 -0.000 0.000 0.345 133 Y C -1.906 174.122 175.900 0.213 0.000 1.045 133 Y CA -0.944 57.385 58.100 0.382 0.000 1.028 133 Y CB 2.319 41.049 38.460 0.450 0.000 1.297 133 Y HN 0.750 nan 8.280 nan 0.000 0.463 134 V N 4.445 124.151 119.914 -0.346 0.000 2.349 134 V HA 0.781 4.901 4.120 -0.000 0.000 0.284 134 V C -0.393 175.507 176.094 -0.323 0.000 1.014 134 V CA -0.621 61.553 62.300 -0.210 0.000 0.826 134 V CB 0.844 32.563 31.823 -0.173 0.000 1.009 134 V HN 0.884 nan 8.190 nan 0.000 0.431 135 A N 5.427 128.223 122.820 -0.040 0.000 2.312 135 A HA 0.844 5.164 4.320 -0.000 0.000 0.326 135 A C -0.233 177.315 177.584 -0.060 0.000 1.172 135 A CA -0.636 51.404 52.037 0.006 0.000 0.821 135 A CB 0.605 19.703 19.000 0.165 0.000 1.166 135 A HN 0.789 nan 8.150 nan 0.000 0.493 136 I N 1.664 122.161 120.570 -0.121 0.000 2.752 136 I HA -0.080 4.090 4.170 -0.000 0.000 0.287 136 I C 1.477 177.576 176.117 -0.031 0.000 1.188 136 I CA 0.290 61.529 61.300 -0.102 0.000 1.427 136 I CB 0.850 38.758 38.000 -0.153 0.000 1.365 136 I HN 0.888 nan 8.210 nan 0.000 0.585 137 Q N 4.297 124.090 119.800 -0.012 0.000 2.079 137 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 137 Q C 2.209 178.221 176.000 0.019 0.000 0.974 137 Q CA 1.690 57.500 55.803 0.012 0.000 0.840 137 Q CB -0.170 28.583 28.738 0.025 0.000 0.898 137 Q HN 0.890 nan 8.270 nan 0.000 0.430 138 A N 0.413 123.244 122.820 0.017 0.000 1.972 138 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 138 A C 2.299 179.906 177.584 0.038 0.000 1.169 138 A CA 1.228 53.280 52.037 0.026 0.000 0.635 138 A CB -0.627 18.386 19.000 0.022 0.000 0.810 138 A HN 0.227 nan 8.150 nan 0.000 0.446 139 V N -0.442 119.501 119.914 0.049 0.000 2.626 139 V HA -0.189 3.931 4.120 -0.000 0.000 0.252 139 V C 2.297 178.439 176.094 0.081 0.000 1.067 139 V CA 1.683 64.031 62.300 0.080 0.000 1.081 139 V CB -0.576 31.327 31.823 0.133 0.000 0.686 139 V HN 0.489 nan 8.190 nan 0.000 0.468 140 L N -0.720 120.533 121.223 0.049 0.000 2.209 140 L HA 0.025 4.365 4.340 -0.000 0.000 0.207 140 L C 2.516 179.414 176.870 0.047 0.000 1.094 140 L CA 1.335 56.191 54.840 0.027 0.000 0.790 140 L CB -1.025 41.010 42.059 -0.040 0.000 0.932 140 L HN 0.177 nan 8.230 nan 0.000 0.447 141 S N 0.047 115.774 115.700 0.045 0.000 2.365 141 S HA -0.218 4.252 4.470 -0.000 0.000 0.225 141 S C 1.947 176.574 174.600 0.045 0.000 1.039 141 S CA 1.557 59.785 58.200 0.047 0.000 1.033 141 S CB -0.499 62.723 63.200 0.037 0.000 0.887 141 S HN 0.284 nan 8.310 nan 0.000 0.447 142 L N 0.162 121.410 121.223 0.042 0.000 2.017 142 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 142 L C 2.091 178.962 176.870 0.002 0.000 1.073 142 L CA 1.711 56.560 54.840 0.015 0.000 0.745 142 L CB -0.717 41.345 42.059 0.005 0.000 0.894 142 L HN 0.273 nan 8.230 nan 0.000 0.432 143 Y N -0.047 120.227 120.300 -0.042 0.000 2.165 143 Y HA -0.262 4.288 4.550 -0.000 0.000 0.286 143 Y C 2.385 178.256 175.900 -0.049 0.000 1.155 143 Y CA 1.589 59.656 58.100 -0.056 0.000 1.164 143 Y CB -0.547 37.866 38.460 -0.078 0.000 0.978 143 Y HN 0.270 nan 8.280 nan 0.000 0.513 144 A N -0.961 121.960 122.820 0.169 0.000 2.121 144 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 144 A C 2.086 179.703 177.584 0.054 0.000 1.154 144 A CA 1.338 53.439 52.037 0.106 0.000 0.679 144 A CB -0.894 18.151 19.000 0.075 0.000 0.795 144 A HN 0.535 nan 8.150 nan 0.000 0.458 145 S N -1.131 114.580 115.700 0.018 0.000 3.145 145 S HA 0.478 4.948 4.470 -0.000 0.000 0.174 145 S C 1.099 175.675 174.600 -0.039 0.000 0.981 145 S CA 0.436 58.633 58.200 -0.005 0.000 1.620 145 S CB -0.422 62.772 63.200 -0.010 0.000 0.569 145 S HN 0.887 nan 8.310 nan 0.000 0.523 146 G N 0.438 109.226 108.800 -0.020 0.000 4.917 146 G HA2 0.538 4.498 3.960 -0.000 0.000 0.244 146 G HA3 0.538 4.498 3.960 -0.000 0.000 0.244 146 G C -0.447 174.436 174.900 -0.029 0.000 1.072 146 G CA -0.489 44.593 45.100 -0.030 0.000 0.850 146 G HN 0.633 nan 8.290 nan 0.000 0.559 147 R N -0.738 119.743 120.500 -0.031 0.000 2.739 147 R HA 0.597 4.937 4.340 -0.000 0.000 0.271 147 R C 0.558 176.838 176.300 -0.034 0.000 1.010 147 R CA -0.150 55.937 56.100 -0.022 0.000 0.897 147 R CB 1.298 31.596 30.300 -0.004 0.000 1.236 147 R HN 0.094 nan 8.270 nan 0.000 0.466 148 T N -2.562 111.977 114.554 -0.025 0.000 2.966 148 T HA 0.221 4.571 4.350 -0.000 0.000 0.254 148 T C 0.030 174.731 174.700 0.001 0.000 0.961 148 T CA 0.014 62.091 62.100 -0.039 0.000 0.915 148 T CB 0.539 69.373 68.868 -0.057 0.000 1.186 148 T HN 0.510 nan 8.240 nan 0.000 0.505 149 T N 0.877 115.455 114.554 0.039 0.000 2.893 149 T HA 0.773 5.123 4.350 -0.000 0.000 0.291 149 T C 0.005 174.741 174.700 0.060 0.000 1.028 149 T CA -0.303 61.852 62.100 0.090 0.000 0.995 149 T CB 1.892 70.845 68.868 0.142 0.000 1.051 149 T HN 0.712 nan 8.240 nan 0.000 0.470 150 G N 0.669 109.501 108.800 0.054 0.000 2.356 150 G HA2 0.428 4.388 3.960 -0.000 0.000 0.288 150 G HA3 0.428 4.388 3.960 -0.000 0.000 0.288 150 G C -2.228 172.681 174.900 0.014 0.000 1.302 150 G CA -0.653 44.464 45.100 0.029 0.000 0.887 150 G HN 0.983 nan 8.290 nan 0.000 0.521 151 I N -0.380 120.189 120.570 -0.001 0.000 2.656 151 I HA 0.721 4.891 4.170 -0.000 0.000 0.292 151 I C -1.000 175.119 176.117 0.004 0.000 1.144 151 I CA -1.026 60.268 61.300 -0.010 0.000 1.038 151 I CB 2.050 40.019 38.000 -0.052 0.000 1.244 151 I HN 0.513 nan 8.210 nan 0.000 0.420 152 V N 7.431 127.353 119.914 0.013 0.000 2.630 152 V HA 0.542 4.662 4.120 -0.000 0.000 0.305 152 V C -0.129 175.979 176.094 0.023 0.000 1.046 152 V CA -0.655 61.657 62.300 0.020 0.000 0.934 152 V CB 1.789 33.627 31.823 0.024 0.000 1.003 152 V HN 0.680 nan 8.190 nan 0.000 0.451 153 M N 4.488 124.103 119.600 0.025 0.000 2.046 153 M HA 0.406 4.886 4.480 -0.000 0.000 0.309 153 M C -1.264 175.051 176.300 0.026 0.000 0.935 153 M CA -0.243 55.072 55.300 0.025 0.000 0.915 153 M CB 0.960 33.574 32.600 0.023 0.000 1.474 153 M HN 0.772 nan 8.290 nan 0.000 0.415 154 D N 2.827 123.250 120.400 0.040 0.000 2.349 154 D HA 0.298 4.938 4.640 -0.000 0.000 0.232 154 D C -1.453 174.868 176.300 0.035 0.000 1.071 154 D CA 0.244 54.267 54.000 0.038 0.000 0.832 154 D CB 1.327 42.157 40.800 0.049 0.000 1.086 154 D HN 0.528 nan 8.370 nan 0.000 0.504 155 S N 2.359 118.067 115.700 0.014 0.000 2.733 155 S HA 0.607 5.077 4.470 -0.000 0.000 0.307 155 S C 0.288 174.896 174.600 0.013 0.000 1.127 155 S CA -0.581 57.622 58.200 0.004 0.000 1.097 155 S CB 0.954 64.140 63.200 -0.024 0.000 1.003 155 S HN 0.577 nan 8.310 nan 0.000 0.477 156 G N 2.614 111.441 108.800 0.045 0.000 3.329 156 G HA2 0.208 4.168 3.960 -0.000 0.000 0.180 156 G HA3 0.208 4.168 3.960 -0.000 0.000 0.180 156 G C 0.264 175.229 174.900 0.108 0.000 1.640 156 G CA 0.113 45.247 45.100 0.057 0.000 1.018 156 G HN 0.624 nan 8.290 nan 0.000 0.581 157 D N -2.231 118.237 120.400 0.113 0.000 2.431 157 D HA 0.171 4.811 4.640 -0.000 0.000 0.227 157 D C 2.094 178.512 176.300 0.196 0.000 1.030 157 D CA 0.958 54.991 54.000 0.056 0.000 0.897 157 D CB 0.298 41.066 40.800 -0.053 0.000 1.058 157 D HN 0.376 nan 8.370 nan 0.000 0.500 158 G N -0.300 108.672 108.800 0.287 0.000 2.848 158 G HA2 0.353 4.313 3.960 -0.000 0.000 0.213 158 G HA3 0.353 4.313 3.960 -0.000 0.000 0.213 158 G C -0.047 174.993 174.900 0.233 0.000 1.101 158 G CA 0.091 45.405 45.100 0.358 0.000 0.778 158 G HN 0.195 nan 8.290 nan 0.000 0.536 159 V N -0.491 119.506 119.914 0.139 0.000 3.232 159 V HA 0.752 4.872 4.120 -0.000 0.000 0.303 159 V C -1.433 174.673 176.094 0.020 0.000 1.311 159 V CA -0.425 61.897 62.300 0.037 0.000 1.061 159 V CB 2.376 34.244 31.823 0.074 0.000 1.085 159 V HN 0.028 nan 8.190 nan 0.000 0.447 160 T N 2.399 116.916 114.554 -0.062 0.000 2.886 160 T HA 0.756 5.106 4.350 -0.000 0.000 0.292 160 T C -1.620 173.019 174.700 -0.103 0.000 1.012 160 T CA -0.295 61.778 62.100 -0.045 0.000 0.982 160 T CB 1.192 70.000 68.868 -0.100 0.000 1.018 160 T HN 0.800 nan 8.240 nan 0.000 0.451 161 H N 0.434 119.487 119.070 -0.027 0.000 2.895 161 H HA 0.601 5.157 4.556 -0.000 0.000 0.373 161 H C -0.259 175.054 175.328 -0.025 0.000 1.174 161 H CA -0.671 55.363 56.048 -0.024 0.000 1.144 161 H CB 1.604 31.359 29.762 -0.012 0.000 1.793 161 H HN 0.642 nan 8.280 nan 0.000 0.551 162 T N -0.052 114.568 114.554 0.109 0.000 2.771 162 T HA 0.616 4.966 4.350 -0.000 0.000 0.281 162 T C -0.667 174.064 174.700 0.052 0.000 0.982 162 T CA -0.794 61.335 62.100 0.048 0.000 0.978 162 T CB 0.700 69.569 68.868 0.003 0.000 0.930 162 T HN 0.250 nan 8.240 nan 0.000 0.447 163 V N 5.503 125.436 119.914 0.031 0.000 2.409 163 V HA 0.430 4.550 4.120 -0.000 0.000 0.290 163 V C -2.537 173.560 176.094 0.005 0.000 1.017 163 V CA -2.152 60.162 62.300 0.024 0.000 0.841 163 V CB 1.746 33.588 31.823 0.032 0.000 1.003 163 V HN 0.774 nan 8.190 nan 0.000 0.426 164 P HA 0.464 nan 4.420 nan 0.000 0.281 164 P C -0.771 176.554 177.300 0.042 0.000 1.252 164 P CA -0.092 62.999 63.100 -0.015 0.000 0.778 164 P CB 0.767 32.428 31.700 -0.065 0.000 0.895 165 I N 3.951 124.562 120.570 0.068 0.000 2.418 165 I HA 0.284 4.454 4.170 -0.000 0.000 0.287 165 I C -0.755 175.465 176.117 0.172 0.000 1.008 165 I CA -0.937 60.426 61.300 0.105 0.000 1.104 165 I CB 1.300 39.338 38.000 0.064 0.000 1.264 165 I HN 0.293 nan 8.210 nan 0.000 0.438 166 Y N 6.525 126.865 120.300 0.066 0.000 2.356 166 Y HA 0.322 4.872 4.550 -0.000 0.000 0.334 166 Y C 0.379 176.354 175.900 0.126 0.000 0.958 166 Y CA -1.276 56.870 58.100 0.077 0.000 1.196 166 Y CB 0.486 38.995 38.460 0.082 0.000 1.137 166 Y HN 0.622 nan 8.280 nan 0.000 0.485 167 E N 4.445 124.603 120.200 -0.070 0.000 2.389 167 E HA -0.220 4.130 4.350 -0.000 0.000 0.243 167 E C 1.002 177.475 176.600 -0.212 0.000 1.154 167 E CA 1.288 57.579 56.400 -0.182 0.000 0.723 167 E CB -1.514 27.933 29.700 -0.423 0.000 1.261 167 E HN 1.264 nan 8.360 nan 0.000 0.390 168 G N -0.866 107.799 108.800 -0.225 0.000 2.143 168 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.249 168 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.249 168 G C -0.339 174.200 174.900 -0.600 0.000 0.981 168 G CA 0.431 45.289 45.100 -0.403 0.000 0.665 168 G HN 0.238 nan 8.290 nan 0.000 0.528 169 Y N 0.318 120.563 120.300 -0.091 0.000 2.346 169 Y HA 0.677 5.227 4.550 -0.000 0.000 0.332 169 Y C 0.500 176.370 175.900 -0.049 0.000 0.985 169 Y CA -0.693 57.316 58.100 -0.153 0.000 1.112 169 Y CB 1.699 40.060 38.460 -0.165 0.000 1.170 169 Y HN 0.503 nan 8.280 nan 0.000 0.447 170 A N 4.085 126.949 122.820 0.074 0.000 2.425 170 A HA 0.524 4.844 4.320 -0.000 0.000 0.249 170 A C -0.455 177.226 177.584 0.161 0.000 1.084 170 A CA -0.377 51.763 52.037 0.170 0.000 0.781 170 A CB 0.140 19.360 19.000 0.367 0.000 1.019 170 A HN 0.831 nan 8.150 nan 0.000 0.490 171 L N 4.090 125.387 121.223 0.122 0.000 2.314 171 L HA 0.231 4.571 4.340 -0.000 0.000 0.275 171 L C -1.751 175.151 176.870 0.053 0.000 1.068 171 L CA -1.557 53.362 54.840 0.131 0.000 0.894 171 L CB 1.224 43.340 42.059 0.095 0.000 1.275 171 L HN 0.548 nan 8.230 nan 0.000 0.432 172 P HA -0.226 nan 4.420 nan 0.000 0.216 172 P C 1.457 178.824 177.300 0.112 0.000 1.150 172 P CA 1.346 64.540 63.100 0.156 0.000 0.843 172 P CB -0.070 31.749 31.700 0.199 0.000 0.787 173 H N -0.618 118.484 119.070 0.053 0.000 2.422 173 H HA 0.059 4.615 4.556 -0.000 0.000 0.298 173 H C 1.394 176.738 175.328 0.027 0.000 1.098 173 H CA 1.712 57.781 56.048 0.033 0.000 1.315 173 H CB -1.105 28.670 29.762 0.021 0.000 1.382 173 H HN 0.097 nan 8.280 nan 0.000 0.523 174 A N 1.262 123.705 122.820 -0.630 0.000 2.308 174 A HA 0.300 4.620 4.320 -0.000 0.000 0.217 174 A C 1.107 178.588 177.584 -0.171 0.000 1.216 174 A CA -0.495 51.312 52.037 -0.383 0.000 0.864 174 A CB -0.206 18.505 19.000 -0.483 0.000 0.902 174 A HN 0.238 nan 8.150 nan 0.000 0.499 175 I N 0.971 121.486 120.570 -0.090 0.000 2.588 175 I HA 0.198 4.368 4.170 -0.000 0.000 0.283 175 I C -0.465 175.682 176.117 0.050 0.000 1.119 175 I CA 0.358 61.670 61.300 0.020 0.000 1.419 175 I CB 0.962 39.005 38.000 0.072 0.000 1.394 175 I HN 0.143 nan 8.210 nan 0.000 0.562 176 L N 6.460 127.725 121.223 0.070 0.000 2.408 176 L HA 0.559 4.899 4.340 -0.000 0.000 0.268 176 L C -0.444 176.382 176.870 -0.074 0.000 0.986 176 L CA -0.782 54.058 54.840 0.001 0.000 0.820 176 L CB 2.275 44.315 42.059 -0.031 0.000 1.303 176 L HN 0.560 nan 8.230 nan 0.000 0.411 177 R N 3.246 123.613 120.500 -0.222 0.000 2.562 177 R HA 0.793 5.133 4.340 -0.000 0.000 0.298 177 R C -2.017 174.097 176.300 -0.310 0.000 0.961 177 R CA -0.474 55.289 56.100 -0.562 0.000 0.881 177 R CB 1.690 31.684 30.300 -0.508 0.000 1.159 177 R HN 0.628 nan 8.270 nan 0.000 0.450 178 L N 3.319 124.355 121.223 -0.312 0.000 2.406 178 L HA 0.399 4.739 4.340 -0.000 0.000 0.272 178 L C -1.236 175.522 176.870 -0.186 0.000 0.980 178 L CA -0.711 54.009 54.840 -0.201 0.000 0.831 178 L CB 2.223 44.175 42.059 -0.178 0.000 1.253 178 L HN 0.772 nan 8.230 nan 0.000 0.406 179 D N 5.381 125.693 120.400 -0.148 0.000 2.639 179 D HA 0.436 5.076 4.640 -0.000 0.000 0.233 179 D C -1.065 175.133 176.300 -0.169 0.000 1.161 179 D CA 0.208 54.134 54.000 -0.124 0.000 1.003 179 D CB 0.537 41.295 40.800 -0.070 0.000 1.034 179 D HN 0.175 nan 8.370 nan 0.000 0.514 180 L N 0.366 121.437 121.223 -0.253 0.000 2.795 180 L HA 0.729 5.069 4.340 -0.000 0.000 0.260 180 L C -1.787 174.807 176.870 -0.460 0.000 0.935 180 L CA -0.421 54.195 54.840 -0.373 0.000 0.985 180 L CB 1.070 42.976 42.059 -0.254 0.000 1.433 180 L HN 0.117 nan 8.230 nan 0.000 0.447 181 A N 2.972 125.234 122.820 -0.931 0.000 2.594 181 A HA 0.749 5.069 4.320 -0.000 0.000 0.307 181 A C 0.963 178.412 177.584 -0.225 0.000 1.203 181 A CA -0.159 51.584 52.037 -0.491 0.000 0.644 181 A CB 0.029 18.965 19.000 -0.107 0.000 1.349 181 A HN 1.505 nan 8.150 nan 0.000 0.510 182 G N -0.263 108.818 108.800 0.468 0.000 2.596 182 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.223 182 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.223 182 G C 1.409 176.531 174.900 0.369 0.000 1.120 182 G CA 1.779 47.063 45.100 0.306 0.000 0.752 182 G HN 0.744 nan 8.290 nan 0.000 0.596 183 R N 0.048 120.500 120.500 -0.080 0.000 2.115 183 R HA -0.008 4.332 4.340 -0.000 0.000 0.226 183 R C 2.227 178.707 176.300 0.301 0.000 1.100 183 R CA 1.406 57.238 56.100 -0.447 0.000 0.980 183 R CB -0.156 29.489 30.300 -1.092 0.000 0.875 183 R HN 0.382 nan 8.270 nan 0.000 0.445 184 D N -0.132 120.760 120.400 0.821 0.000 2.178 184 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 184 D C 1.342 177.730 176.300 0.146 0.000 0.980 184 D CA 0.854 54.988 54.000 0.222 0.000 0.842 184 D CB 0.115 40.828 40.800 -0.145 0.000 0.948 184 D HN 0.086 nan 8.370 nan 0.000 0.472 185 L N 0.052 121.374 121.223 0.165 0.000 2.209 185 L HA 0.008 4.348 4.340 -0.000 0.000 0.207 185 L C 2.233 179.175 176.870 0.119 0.000 1.094 185 L CA 1.339 56.275 54.840 0.160 0.000 0.790 185 L CB -0.617 41.546 42.059 0.172 0.000 0.932 185 L HN -0.004 nan 8.230 nan 0.000 0.447 186 T N -0.918 113.657 114.554 0.036 0.000 2.746 186 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 186 T C 1.415 176.089 174.700 -0.044 0.000 1.039 186 T CA 1.473 63.532 62.100 -0.067 0.000 1.142 186 T CB -0.173 68.575 68.868 -0.200 0.000 0.866 186 T HN 0.244 nan 8.240 nan 0.000 0.444 187 D N 0.053 120.464 120.400 0.019 0.000 2.117 187 D HA -0.067 4.573 4.640 -0.000 0.000 0.197 187 D C 1.623 177.982 176.300 0.099 0.000 0.987 187 D CA 0.894 54.922 54.000 0.048 0.000 0.829 187 D CB -0.315 40.534 40.800 0.081 0.000 0.961 187 D HN 0.426 nan 8.370 nan 0.000 0.460 188 Y N 0.802 121.101 120.300 -0.001 0.000 2.395 188 Y HA -0.009 4.541 4.550 -0.000 0.000 0.293 188 Y C 1.950 177.850 175.900 -0.001 0.000 1.123 188 Y CA 0.483 58.589 58.100 0.010 0.000 1.227 188 Y CB -0.240 38.235 38.460 0.026 0.000 1.012 188 Y HN -0.074 nan 8.280 nan 0.000 0.552 189 L N 0.305 121.478 121.223 -0.084 0.000 2.027 189 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 189 L C 2.518 179.283 176.870 -0.175 0.000 1.074 189 L CA 2.292 57.026 54.840 -0.176 0.000 0.745 189 L CB -0.743 41.247 42.059 -0.115 0.000 0.898 189 L HN 0.382 nan 8.230 nan 0.000 0.433 190 M N -0.832 118.676 119.600 -0.152 0.000 2.159 190 M HA -0.258 4.222 4.480 -0.000 0.000 0.263 190 M C 2.326 178.630 176.300 0.006 0.000 1.063 190 M CA 1.972 57.193 55.300 -0.131 0.000 1.110 190 M CB -0.169 32.346 32.600 -0.143 0.000 1.374 190 M HN 0.256 nan 8.290 nan 0.000 0.411 191 K N 0.632 121.016 120.400 -0.028 0.000 2.025 191 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 191 K C 1.882 178.442 176.600 -0.067 0.000 1.049 191 K CA 1.834 58.113 56.287 -0.013 0.000 0.933 191 K CB -0.398 32.104 32.500 0.003 0.000 0.714 191 K HN 0.667 nan 8.250 nan 0.000 0.438 192 I N -1.314 119.135 120.570 -0.202 0.000 2.394 192 I HA -0.176 3.994 4.170 -0.000 0.000 0.251 192 I C 1.890 177.984 176.117 -0.039 0.000 1.136 192 I CA 0.808 61.995 61.300 -0.189 0.000 1.425 192 I CB -0.319 37.458 38.000 -0.372 0.000 1.079 192 I HN 0.024 nan 8.210 nan 0.000 0.425 193 L N 1.475 122.730 121.223 0.054 0.000 2.056 193 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 193 L C 2.615 179.724 176.870 0.399 0.000 1.078 193 L CA 2.061 57.083 54.840 0.304 0.000 0.749 193 L CB -1.036 41.219 42.059 0.327 0.000 0.901 193 L HN 0.247 nan 8.230 nan 0.000 0.433 194 T N -1.165 113.559 114.554 0.284 0.000 2.915 194 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 194 T C 1.699 176.427 174.700 0.048 0.000 1.071 194 T CA 0.982 63.191 62.100 0.182 0.000 1.132 194 T CB -0.051 68.925 68.868 0.179 0.000 0.878 194 T HN 0.396 nan 8.240 nan 0.000 0.479 195 E N 0.732 120.942 120.200 0.018 0.000 2.150 195 E HA -0.029 4.321 4.350 -0.000 0.000 0.193 195 E C 1.972 178.525 176.600 -0.078 0.000 0.985 195 E CA 0.501 56.883 56.400 -0.030 0.000 0.814 195 E CB -0.030 29.646 29.700 -0.040 0.000 0.752 195 E HN 0.232 nan 8.360 nan 0.000 0.466 196 R N 0.278 120.708 120.500 -0.116 0.000 2.391 196 R HA 0.002 4.342 4.340 -0.000 0.000 0.225 196 R C 0.265 176.330 176.300 -0.392 0.000 1.079 196 R CA 0.463 56.409 56.100 -0.256 0.000 1.147 196 R CB -0.486 29.640 30.300 -0.291 0.000 1.103 196 R HN 0.202 nan 8.270 nan 0.000 0.499 197 G N 0.626 109.288 108.800 -0.229 0.000 2.338 197 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.296 197 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.296 197 G C -0.666 174.098 174.900 -0.227 0.000 1.040 197 G CA 0.232 45.215 45.100 -0.195 0.000 1.004 197 G HN 0.295 nan 8.290 nan 0.000 0.509 198 Y N -0.240 120.009 120.300 -0.084 0.000 2.568 198 Y HA 0.707 5.257 4.550 -0.000 0.000 0.327 198 Y C 0.812 176.551 175.900 -0.268 0.000 1.163 198 Y CA -1.386 56.597 58.100 -0.195 0.000 1.219 198 Y CB 2.155 40.489 38.460 -0.209 0.000 1.308 198 Y HN 0.186 nan 8.280 nan 0.000 0.503 199 S N 1.485 117.008 115.700 -0.296 0.000 2.789 199 S HA 0.375 4.845 4.470 -0.000 0.000 0.286 199 S C -1.223 173.038 174.600 -0.565 0.000 1.153 199 S CA -0.545 57.484 58.200 -0.284 0.000 1.084 199 S CB -0.169 62.942 63.200 -0.149 0.000 1.036 199 S HN 0.397 nan 8.310 nan 0.000 0.484 200 F N 2.205 122.175 119.950 0.035 0.000 2.848 200 F HA 0.206 4.733 4.527 -0.000 0.000 0.321 200 F C 1.997 177.806 175.800 0.015 0.000 1.281 200 F CA -0.722 57.285 58.000 0.011 0.000 1.209 200 F CB -0.078 38.920 39.000 -0.003 0.000 1.152 200 F HN 0.591 nan 8.300 nan 0.000 0.521 201 T N -4.250 110.342 114.554 0.063 0.000 3.023 201 T HA -0.027 4.323 4.350 -0.000 0.000 0.266 201 T C 0.927 175.668 174.700 0.068 0.000 1.093 201 T CA 0.732 62.869 62.100 0.061 0.000 1.129 201 T CB -0.223 68.656 68.868 0.019 0.000 0.899 201 T HN 0.117 nan 8.240 nan 0.000 0.491 202 T N 2.769 117.367 114.554 0.075 0.000 2.963 202 T HA 0.412 4.762 4.350 -0.000 0.000 0.343 202 T C 0.948 175.688 174.700 0.066 0.000 1.146 202 T CA -0.033 62.105 62.100 0.062 0.000 1.016 202 T CB 0.977 69.871 68.868 0.044 0.000 1.046 202 T HN 0.455 nan 8.240 nan 0.000 0.496 203 T N 2.695 117.284 114.554 0.059 0.000 11.097 203 T HA -0.435 3.915 4.350 -0.000 0.000 0.403 203 T C 2.104 176.833 174.700 0.048 0.000 1.451 203 T CA 2.039 64.168 62.100 0.048 0.000 2.349 203 T CB -1.461 67.428 68.868 0.036 0.000 2.818 203 T HN 0.740 nan 8.240 nan 0.000 0.965 204 A N 2.674 125.521 122.820 0.044 0.000 1.851 204 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 204 A C 2.197 179.818 177.584 0.061 0.000 1.195 204 A CA 2.714 54.777 52.037 0.043 0.000 0.622 204 A CB -0.930 18.095 19.000 0.042 0.000 0.831 204 A HN 0.987 nan 8.150 nan 0.000 0.444 205 E N -0.741 119.512 120.200 0.089 0.000 2.510 205 E HA -0.174 4.176 4.350 -0.000 0.000 0.202 205 E C 1.814 178.483 176.600 0.114 0.000 1.072 205 E CA 0.634 57.115 56.400 0.136 0.000 0.883 205 E CB -0.234 29.589 29.700 0.205 0.000 0.818 205 E HN 0.518 nan 8.360 nan 0.000 0.548 206 R N 0.804 121.346 120.500 0.070 0.000 2.153 206 R HA -0.034 4.306 4.340 -0.000 0.000 0.218 206 R C 1.355 177.644 176.300 -0.017 0.000 1.072 206 R CA 0.725 56.837 56.100 0.020 0.000 0.990 206 R CB 0.148 30.473 30.300 0.042 0.000 0.889 206 R HN 0.154 nan 8.270 nan 0.000 0.452 207 E N 0.438 120.654 120.200 0.027 0.000 2.502 207 E HA -0.035 4.315 4.350 -0.000 0.000 0.194 207 E C 1.302 177.896 176.600 -0.010 0.000 1.062 207 E CA 0.141 56.575 56.400 0.057 0.000 0.867 207 E CB 0.110 29.861 29.700 0.084 0.000 0.888 207 E HN 0.233 nan 8.360 nan 0.000 0.510 208 I N -0.047 120.487 120.570 -0.061 0.000 3.419 208 I HA -0.155 4.015 4.170 -0.000 0.000 0.286 208 I C 2.047 177.975 176.117 -0.315 0.000 1.268 208 I CA 0.279 61.516 61.300 -0.105 0.000 1.414 208 I CB 0.269 38.283 38.000 0.023 0.000 1.074 208 I HN -0.053 nan 8.210 nan 0.000 0.457 209 V N -1.638 118.027 119.914 -0.414 0.000 2.548 209 V HA -0.139 3.981 4.120 -0.000 0.000 0.249 209 V C 2.558 178.469 176.094 -0.306 0.000 1.055 209 V CA 1.262 63.270 62.300 -0.487 0.000 1.065 209 V CB -1.090 30.406 31.823 -0.546 0.000 0.681 209 V HN 0.334 nan 8.190 nan 0.000 0.462 210 R N 1.139 121.508 120.500 -0.218 0.000 2.103 210 R HA -0.241 4.099 4.340 -0.000 0.000 0.242 210 R C 1.946 178.167 176.300 -0.132 0.000 1.142 210 R CA 2.679 58.672 56.100 -0.180 0.000 0.960 210 R CB -0.469 29.765 30.300 -0.110 0.000 0.858 210 R HN 0.674 nan 8.270 nan 0.000 0.439 211 D N -0.301 120.021 120.400 -0.129 0.000 2.183 211 D HA -0.063 4.577 4.640 -0.000 0.000 0.203 211 D C 1.839 178.031 176.300 -0.181 0.000 0.969 211 D CA 1.014 54.961 54.000 -0.088 0.000 0.842 211 D CB 0.044 40.846 40.800 0.003 0.000 0.957 211 D HN 0.272 nan 8.370 nan 0.000 0.484 212 I N 0.752 121.080 120.570 -0.405 0.000 2.179 212 I HA -0.249 3.920 4.170 -0.000 0.000 0.242 212 I C 2.345 178.392 176.117 -0.116 0.000 1.088 212 I CA 1.039 62.116 61.300 -0.372 0.000 1.357 212 I CB -0.189 37.527 38.000 -0.473 0.000 1.051 212 I HN -0.070 nan 8.210 nan 0.000 0.409 213 K N 1.159 121.497 120.400 -0.103 0.000 2.009 213 K HA -0.234 4.086 4.320 -0.000 0.000 0.210 213 K C 1.957 178.620 176.600 0.104 0.000 1.049 213 K CA 1.954 58.246 56.287 0.008 0.000 0.929 213 K CB -0.038 32.453 32.500 -0.015 0.000 0.714 213 K HN 0.361 nan 8.250 nan 0.000 0.440 214 E N -0.307 119.920 120.200 0.045 0.000 2.216 214 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 214 E C 1.801 178.464 176.600 0.105 0.000 0.988 214 E CA 0.810 57.253 56.400 0.071 0.000 0.834 214 E CB 0.234 29.939 29.700 0.009 0.000 0.772 214 E HN 0.126 nan 8.360 nan 0.000 0.479 215 K N -0.061 120.398 120.400 0.099 0.000 2.262 215 K HA 0.106 4.426 4.320 -0.000 0.000 0.200 215 K C 1.469 178.179 176.600 0.184 0.000 1.049 215 K CA 0.546 56.918 56.287 0.142 0.000 0.979 215 K CB 0.479 33.089 32.500 0.182 0.000 0.773 215 K HN 0.026 nan 8.250 nan 0.000 0.474 216 L N -0.989 120.339 121.223 0.175 0.000 2.717 216 L HA 0.233 4.573 4.340 -0.000 0.000 0.239 216 L C 0.260 177.291 176.870 0.268 0.000 1.086 216 L CA -0.406 54.550 54.840 0.193 0.000 0.897 216 L CB 0.446 42.567 42.059 0.102 0.000 1.214 216 L HN -0.054 nan 8.230 nan 0.000 0.508 217 C N 0.687 120.137 119.300 0.250 0.000 2.700 217 C HA 0.232 4.692 4.460 -0.000 0.000 0.397 217 C C -0.185 175.072 174.990 0.444 0.000 1.301 217 C CA 0.261 59.430 59.018 0.251 0.000 2.219 217 C CB -0.421 27.378 27.740 0.098 0.000 2.699 217 C HN 0.177 nan 8.230 nan 0.000 0.669 218 Y N -0.490 119.826 120.300 0.026 0.000 2.581 218 Y HA 0.527 5.077 4.550 -0.000 0.000 0.337 218 Y C -0.250 175.666 175.900 0.027 0.000 1.108 218 Y CA -0.917 57.229 58.100 0.078 0.000 1.033 218 Y CB 1.269 39.810 38.460 0.136 0.000 1.318 218 Y HN 0.351 nan 8.280 nan 0.000 0.459 219 V N 2.278 122.284 119.914 0.154 0.000 2.459 219 V HA 0.802 4.922 4.120 -0.000 0.000 0.295 219 V C -0.027 176.134 176.094 0.111 0.000 1.029 219 V CA -1.000 61.368 62.300 0.114 0.000 0.874 219 V CB 1.297 33.178 31.823 0.097 0.000 0.985 219 V HN 0.870 nan 8.190 nan 0.000 0.438 220 A N 4.131 127.013 122.820 0.102 0.000 2.316 220 A HA 0.618 4.938 4.320 -0.000 0.000 0.284 220 A C 0.876 178.415 177.584 -0.076 0.000 1.115 220 A CA -0.361 51.672 52.037 -0.008 0.000 0.812 220 A CB 0.592 19.553 19.000 -0.065 0.000 1.064 220 A HN 0.914 nan 8.150 nan 0.000 0.489 221 L N 0.279 121.444 121.223 -0.097 0.000 2.095 221 L HA 0.054 4.394 4.340 -0.000 0.000 0.204 221 L C 0.219 177.017 176.870 -0.120 0.000 1.080 221 L CA 1.113 55.883 54.840 -0.117 0.000 0.759 221 L CB 0.224 42.230 42.059 -0.088 0.000 0.914 221 L HN 0.698 nan 8.230 nan 0.000 0.439 222 D N -1.150 119.189 120.400 -0.102 0.000 2.408 222 D HA 0.038 4.678 4.640 -0.000 0.000 0.261 222 D C 0.615 176.884 176.300 -0.051 0.000 1.190 222 D CA -0.401 53.556 54.000 -0.073 0.000 0.910 222 D CB 1.144 41.898 40.800 -0.076 0.000 1.097 222 D HN -0.059 nan 8.370 nan 0.000 0.522 223 F N 3.356 123.228 119.950 -0.130 0.000 2.063 223 F HA -0.269 4.258 4.527 -0.000 0.000 0.297 223 F C 2.088 177.862 175.800 -0.042 0.000 1.099 223 F CA 2.342 60.305 58.000 -0.062 0.000 1.220 223 F CB -0.011 39.034 39.000 0.075 0.000 0.972 223 F HN 0.523 nan 8.300 nan 0.000 0.487 224 E N -0.495 119.672 120.200 -0.055 0.000 2.021 224 E HA -0.312 4.038 4.350 -0.000 0.000 0.200 224 E C 2.241 178.743 176.600 -0.162 0.000 1.015 224 E CA 1.579 57.910 56.400 -0.116 0.000 0.824 224 E CB -0.685 29.015 29.700 0.000 0.000 0.762 224 E HN 0.508 nan 8.360 nan 0.000 0.454 225 Q N -0.061 119.661 119.800 -0.129 0.000 2.500 225 Q HA -0.154 4.186 4.340 -0.000 0.000 0.213 225 Q C 1.485 177.363 176.000 -0.203 0.000 0.974 225 Q CA 1.026 56.750 55.803 -0.132 0.000 0.918 225 Q CB 0.205 28.884 28.738 -0.098 0.000 0.980 225 Q HN 0.279 nan 8.270 nan 0.000 0.505 226 E N -0.635 119.368 120.200 -0.328 0.000 2.230 226 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 226 E C 1.684 177.986 176.600 -0.496 0.000 0.987 226 E CA 0.538 56.616 56.400 -0.537 0.000 0.841 226 E CB 0.156 29.297 29.700 -0.931 0.000 0.783 226 E HN 0.172 nan 8.360 nan 0.000 0.481 227 M N -0.139 119.243 119.600 -0.364 0.000 2.175 227 M HA 0.045 4.525 4.480 -0.000 0.000 0.264 227 M C 1.976 178.251 176.300 -0.043 0.000 1.063 227 M CA 1.364 56.618 55.300 -0.078 0.000 1.119 227 M CB -0.788 31.672 32.600 -0.234 0.000 1.377 227 M HN 0.236 nan 8.290 nan 0.000 0.415 228 A N -0.983 121.783 122.820 -0.090 0.000 2.208 228 A HA 0.042 4.362 4.320 -0.000 0.000 0.209 228 A C 1.268 178.823 177.584 -0.049 0.000 1.161 228 A CA 0.787 52.791 52.037 -0.055 0.000 0.782 228 A CB -0.516 18.450 19.000 -0.057 0.000 0.816 228 A HN 0.406 nan 8.150 nan 0.000 0.477 229 T N -0.198 114.312 114.554 -0.074 0.000 3.242 229 T HA 0.570 4.920 4.350 -0.000 0.000 0.253 229 T C 0.803 175.493 174.700 -0.017 0.000 0.946 229 T CA 0.490 62.553 62.100 -0.062 0.000 0.944 229 T CB 0.445 69.253 68.868 -0.101 0.000 1.122 229 T HN 0.466 nan 8.240 nan 0.000 0.546 230 A N 0.710 123.554 122.820 0.039 0.000 1.786 230 A HA 0.742 5.062 4.320 -0.000 0.000 0.208 230 A C 2.121 179.728 177.584 0.039 0.000 1.787 230 A CA 0.548 52.647 52.037 0.103 0.000 1.125 230 A CB -0.885 18.230 19.000 0.192 0.000 1.082 230 A HN 0.417 nan 8.150 nan 0.000 0.534 231 A N 0.964 123.795 122.820 0.018 0.000 2.024 231 A HA -0.020 4.300 4.320 -0.000 0.000 0.220 231 A C 1.747 179.329 177.584 -0.003 0.000 1.164 231 A CA 1.947 53.985 52.037 0.002 0.000 0.643 231 A CB -0.893 18.102 19.000 -0.008 0.000 0.806 231 A HN 1.206 nan 8.150 nan 0.000 0.451 232 S N -0.054 115.643 115.700 -0.006 0.000 3.149 232 S HA 0.358 4.828 4.470 -0.000 0.000 0.228 232 S C 0.866 175.465 174.600 -0.002 0.000 1.393 232 S CA 0.164 58.360 58.200 -0.008 0.000 1.224 232 S CB -0.153 63.038 63.200 -0.014 0.000 1.112 232 S HN 0.365 nan 8.310 nan 0.000 0.502 233 S N 2.978 118.679 115.700 0.002 0.000 2.532 233 S HA -0.199 4.271 4.470 -0.000 0.000 0.254 233 S C 1.769 176.371 174.600 0.003 0.000 1.196 233 S CA 1.481 59.685 58.200 0.007 0.000 1.786 233 S CB -1.022 62.182 63.200 0.007 0.000 1.079 233 S HN 1.026 nan 8.310 nan 0.000 0.389 234 S N 0.715 116.416 115.700 0.003 0.000 4.158 234 S HA -0.297 4.173 4.470 -0.000 0.000 0.537 234 S C 1.405 176.007 174.600 0.003 0.000 1.791 234 S CA 1.622 59.823 58.200 0.003 0.000 4.169 234 S CB -1.755 61.446 63.200 0.001 0.000 0.780 234 S HN 0.561 nan 8.310 nan 0.000 0.454 235 S N 1.919 117.620 115.700 0.002 0.000 2.593 235 S HA 0.329 4.799 4.470 -0.000 0.000 0.217 235 S C 1.320 175.913 174.600 -0.010 0.000 0.966 235 S CA 0.457 58.656 58.200 -0.001 0.000 0.914 235 S CB -0.165 63.036 63.200 0.002 0.000 0.776 235 S HN 0.394 nan 8.310 nan 0.000 0.523 236 L N 0.918 122.137 121.223 -0.007 0.000 2.354 236 L HA 0.225 4.565 4.340 -0.000 0.000 0.212 236 L C 0.787 177.646 176.870 -0.018 0.000 1.091 236 L CA 0.940 55.770 54.840 -0.016 0.000 0.828 236 L CB -0.829 41.245 42.059 0.024 0.000 0.973 236 L HN 0.273 nan 8.230 nan 0.000 0.461 237 E N 1.542 121.741 120.200 -0.001 0.000 2.289 237 E HA 0.287 4.637 4.350 -0.000 0.000 0.278 237 E C -0.455 176.151 176.600 0.009 0.000 1.032 237 E CA -0.031 56.373 56.400 0.008 0.000 0.854 237 E CB 1.687 31.400 29.700 0.020 0.000 1.046 237 E HN -0.073 nan 8.360 nan 0.000 0.409 238 K N 0.474 120.884 120.400 0.017 0.000 2.340 238 K HA 0.460 4.780 4.320 -0.000 0.000 0.244 238 K C -0.796 175.839 176.600 0.059 0.000 0.973 238 K CA -0.598 55.708 56.287 0.032 0.000 0.828 238 K CB 1.973 34.493 32.500 0.034 0.000 1.226 238 K HN 0.232 nan 8.250 nan 0.000 0.437 239 S N 0.719 116.455 115.700 0.061 0.000 2.501 239 S HA 0.492 4.962 4.470 -0.000 0.000 0.301 239 S C -1.562 173.098 174.600 0.100 0.000 1.096 239 S CA -0.600 57.646 58.200 0.076 0.000 1.063 239 S CB 0.648 63.871 63.200 0.040 0.000 1.042 239 S HN 0.442 nan 8.310 nan 0.000 0.494 240 Y N 1.487 121.781 120.300 -0.010 0.000 2.446 240 Y HA 0.394 4.944 4.550 -0.000 0.000 0.345 240 Y C -0.146 175.746 175.900 -0.014 0.000 0.984 240 Y CA -0.601 57.493 58.100 -0.009 0.000 1.058 240 Y CB 1.238 39.690 38.460 -0.013 0.000 1.220 240 Y HN 0.612 nan 8.280 nan 0.000 0.455 241 E N 5.749 125.827 120.200 -0.204 0.000 2.134 241 E HA 0.270 4.620 4.350 -0.000 0.000 0.278 241 E C -1.168 175.465 176.600 0.054 0.000 0.959 241 E CA -0.704 55.647 56.400 -0.083 0.000 0.783 241 E CB 0.795 30.392 29.700 -0.172 0.000 1.095 241 E HN 0.570 nan 8.360 nan 0.000 0.399 242 L N 6.317 127.598 121.223 0.098 0.000 2.461 242 L HA 0.073 4.413 4.340 -0.000 0.000 0.272 242 L C -1.070 175.838 176.870 0.063 0.000 1.197 242 L CA -1.225 53.683 54.840 0.114 0.000 0.836 242 L CB -0.179 41.920 42.059 0.066 0.000 1.105 242 L HN 0.550 nan 8.230 nan 0.000 0.477 243 P HA -0.273 nan 4.420 nan 0.000 0.217 243 P C 1.059 178.375 177.300 0.026 0.000 1.162 243 P CA 1.390 64.516 63.100 0.043 0.000 0.901 243 P CB 0.067 31.799 31.700 0.053 0.000 0.793 244 D N -0.433 119.983 120.400 0.028 0.000 2.397 244 D HA -0.180 4.460 4.640 -0.000 0.000 0.219 244 D C 1.590 177.895 176.300 0.008 0.000 0.975 244 D CA 1.740 55.749 54.000 0.015 0.000 0.940 244 D CB -0.700 40.107 40.800 0.012 0.000 0.884 244 D HN 0.330 nan 8.370 nan 0.000 0.505 245 G N -0.054 108.750 108.800 0.006 0.000 2.336 245 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.233 245 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.233 245 G C 0.427 175.327 174.900 -0.001 0.000 1.053 245 G CA 0.357 45.457 45.100 -0.001 0.000 0.625 245 G HN 0.481 nan 8.290 nan 0.000 0.511 246 Q N 0.462 120.264 119.800 0.003 0.000 2.539 246 Q HA 0.429 4.769 4.340 -0.000 0.000 0.268 246 Q C 0.118 176.123 176.000 0.009 0.000 1.109 246 Q CA 0.481 56.286 55.803 0.004 0.000 0.968 246 Q CB 1.227 29.963 28.738 -0.004 0.000 1.309 246 Q HN 0.562 nan 8.270 nan 0.000 0.497 247 V N 2.424 122.347 119.914 0.015 0.000 2.815 247 V HA 0.525 4.645 4.120 -0.000 0.000 0.314 247 V C -0.454 175.650 176.094 0.016 0.000 1.064 247 V CA -0.632 61.682 62.300 0.023 0.000 0.952 247 V CB 1.919 33.759 31.823 0.027 0.000 1.020 247 V HN 0.621 nan 8.190 nan 0.000 0.439 248 I N 3.449 124.025 120.570 0.010 0.000 2.603 248 I HA 0.560 4.730 4.170 -0.000 0.000 0.300 248 I C -0.442 175.705 176.117 0.051 0.000 1.017 248 I CA -0.350 60.891 61.300 -0.099 0.000 1.098 248 I CB 2.490 40.427 38.000 -0.105 0.000 1.279 248 I HN 0.487 nan 8.210 nan 0.000 0.437 249 T N 5.943 120.584 114.554 0.145 0.000 2.881 249 T HA 0.674 5.024 4.350 -0.000 0.000 0.290 249 T C -0.622 174.175 174.700 0.161 0.000 1.000 249 T CA -0.348 61.835 62.100 0.139 0.000 0.978 249 T CB 1.520 70.464 68.868 0.127 0.000 0.997 249 T HN 0.192 nan 8.240 nan 0.000 0.443 250 I N 1.918 122.542 120.570 0.089 0.000 2.498 250 I HA 0.687 4.857 4.170 -0.000 0.000 0.290 250 I C 0.828 176.955 176.117 0.017 0.000 1.032 250 I CA -0.217 61.118 61.300 0.057 0.000 1.073 250 I CB 2.168 40.183 38.000 0.026 0.000 1.251 250 I HN 0.829 nan 8.210 nan 0.000 0.426 251 G N 3.102 111.897 108.800 -0.009 0.000 2.710 251 G HA2 0.029 3.989 3.960 -0.000 0.000 0.198 251 G HA3 0.029 3.989 3.960 -0.000 0.000 0.198 251 G C 0.831 175.671 174.900 -0.101 0.000 1.797 251 G CA 0.255 45.339 45.100 -0.028 0.000 0.759 251 G HN 0.564 nan 8.290 nan 0.000 0.808 252 N N 1.438 120.052 118.700 -0.144 0.000 2.364 252 N HA -0.071 4.669 4.740 -0.000 0.000 0.183 252 N C 1.493 176.612 175.510 -0.652 0.000 1.022 252 N CA 1.860 54.672 53.050 -0.398 0.000 0.883 252 N CB -0.399 37.949 38.487 -0.233 0.000 0.965 252 N HN 0.547 nan 8.380 nan 0.000 0.438 253 E N 0.517 120.529 120.200 -0.314 0.000 2.097 253 E HA -0.128 4.222 4.350 -0.000 0.000 0.196 253 E C 2.082 178.554 176.600 -0.213 0.000 1.000 253 E CA 1.386 57.646 56.400 -0.233 0.000 0.804 253 E CB -0.145 29.481 29.700 -0.124 0.000 0.740 253 E HN 0.441 nan 8.360 nan 0.000 0.454 254 R N -0.161 120.231 120.500 -0.179 0.000 2.103 254 R HA -0.178 4.162 4.340 -0.000 0.000 0.242 254 R C 2.271 178.584 176.300 0.021 0.000 1.142 254 R CA 1.935 57.999 56.100 -0.060 0.000 0.960 254 R CB -0.427 29.848 30.300 -0.041 0.000 0.858 254 R HN 0.370 nan 8.270 nan 0.000 0.439 255 F N -0.896 119.113 119.950 0.098 0.000 2.530 255 F HA 0.262 4.789 4.527 -0.000 0.000 0.292 255 F C 1.746 177.677 175.800 0.219 0.000 1.109 255 F CA -0.050 58.042 58.000 0.153 0.000 1.450 255 F CB -0.354 38.760 39.000 0.190 0.000 1.114 255 F HN -0.292 nan 8.300 nan 0.000 0.560 256 R N 0.134 120.601 120.500 -0.056 0.000 2.193 256 R HA -0.124 4.216 4.340 -0.000 0.000 0.229 256 R C 2.262 178.727 176.300 0.275 0.000 1.110 256 R CA 1.171 57.417 56.100 0.243 0.000 0.988 256 R CB -1.070 29.292 30.300 0.104 0.000 0.871 256 R HN 0.532 nan 8.270 nan 0.000 0.458 257 C N 1.189 120.565 119.300 0.128 0.000 2.762 257 C HA 0.008 4.468 4.460 -0.000 0.000 0.288 257 C C -0.640 174.399 174.990 0.081 0.000 1.272 257 C CA 0.463 59.587 59.018 0.176 0.000 1.729 257 C CB -0.971 26.790 27.740 0.035 0.000 2.135 257 C HN 0.223 nan 8.230 nan 0.000 0.482 258 P HA -0.111 nan 4.420 nan 0.000 0.218 258 P C 1.286 178.536 177.300 -0.083 0.000 1.146 258 P CA 1.364 64.314 63.100 -0.250 0.000 0.813 258 P CB -0.347 30.965 31.700 -0.647 0.000 0.778 259 E N -0.420 119.737 120.200 -0.072 0.000 2.267 259 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 259 E C 1.896 178.173 176.600 -0.539 0.000 0.998 259 E CA 1.168 57.402 56.400 -0.277 0.000 0.830 259 E CB -0.519 28.849 29.700 -0.552 0.000 0.751 259 E HN 0.232 nan 8.360 nan 0.000 0.491 260 A N 0.558 123.146 122.820 -0.387 0.000 2.121 260 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 260 A C 2.231 179.618 177.584 -0.327 0.000 1.154 260 A CA 0.523 52.309 52.037 -0.419 0.000 0.679 260 A CB -0.391 18.386 19.000 -0.373 0.000 0.795 260 A HN 0.176 nan 8.150 nan 0.000 0.458 261 L N -2.236 118.815 121.223 -0.287 0.000 2.093 261 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 261 L C 2.166 178.721 176.870 -0.525 0.000 1.085 261 L CA 1.176 55.784 54.840 -0.387 0.000 0.755 261 L CB -0.351 41.455 42.059 -0.422 0.000 0.904 261 L HN 0.425 nan 8.230 nan 0.000 0.435 262 F N -0.653 119.191 119.950 -0.177 0.000 2.473 262 F HA 0.031 4.558 4.527 -0.000 0.000 0.294 262 F C 0.950 176.690 175.800 -0.100 0.000 1.103 262 F CA 0.355 58.301 58.000 -0.090 0.000 1.442 262 F CB 0.221 39.086 39.000 -0.225 0.000 1.097 262 F HN 0.037 nan 8.300 nan 0.000 0.547 263 Q N 0.537 120.223 119.800 -0.191 0.000 2.771 263 Q HA 0.234 4.574 4.340 -0.000 0.000 0.247 263 Q C -2.333 173.509 176.000 -0.264 0.000 0.986 263 Q CA -1.623 54.033 55.803 -0.245 0.000 0.713 263 Q CB 1.377 29.831 28.738 -0.473 0.000 1.241 263 Q HN 0.009 nan 8.270 nan 0.000 0.488 264 P HA -0.064 nan 4.420 nan 0.000 0.253 264 P C 0.829 178.097 177.300 -0.053 0.000 1.281 264 P CA 0.571 63.588 63.100 -0.138 0.000 0.792 264 P CB 0.336 31.956 31.700 -0.133 0.000 1.193 265 S N -1.555 114.159 115.700 0.023 0.000 2.406 265 S HA -0.127 4.343 4.470 -0.000 0.000 0.228 265 S C 1.585 176.284 174.600 0.165 0.000 1.020 265 S CA 0.778 59.033 58.200 0.091 0.000 0.965 265 S CB -1.354 61.924 63.200 0.130 0.000 0.798 265 S HN -0.012 nan 8.310 nan 0.000 0.488 266 F N 2.262 122.132 119.950 -0.133 0.000 2.154 266 F HA 0.052 4.579 4.527 -0.000 0.000 0.301 266 F C 1.983 177.603 175.800 -0.299 0.000 1.087 266 F CA 0.216 58.109 58.000 -0.179 0.000 1.274 266 F CB -0.845 37.985 39.000 -0.284 0.000 1.009 266 F HN 0.194 nan 8.300 nan 0.000 0.485 267 L N -1.126 120.011 121.223 -0.143 0.000 2.599 267 L HA 0.173 4.512 4.340 -0.000 0.000 0.230 267 L C 1.776 178.609 176.870 -0.061 0.000 1.141 267 L CA 0.829 55.552 54.840 -0.196 0.000 0.877 267 L CB -0.957 40.967 42.059 -0.225 0.000 1.009 267 L HN 0.411 nan 8.230 nan 0.000 0.447 268 G N 0.205 108.994 108.800 -0.018 0.000 2.157 268 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.248 268 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.248 268 G C 0.170 175.064 174.900 -0.010 0.000 0.979 268 G CA -0.134 44.965 45.100 -0.001 0.000 0.650 268 G HN 0.263 nan 8.290 nan 0.000 0.529 269 M N -0.171 119.413 119.600 -0.026 0.000 2.264 269 M HA 0.500 4.980 4.480 -0.000 0.000 0.352 269 M C 1.075 177.359 176.300 -0.026 0.000 1.173 269 M CA -0.631 54.649 55.300 -0.034 0.000 1.075 269 M CB 1.388 33.952 32.600 -0.060 0.000 1.621 269 M HN 0.004 nan 8.290 nan 0.000 0.457 270 E N 0.690 120.876 120.200 -0.023 0.000 2.418 270 E HA 0.010 4.360 4.350 -0.000 0.000 0.197 270 E C -0.128 176.454 176.600 -0.030 0.000 1.026 270 E CA 0.365 56.755 56.400 -0.018 0.000 0.862 270 E CB 0.146 29.838 29.700 -0.013 0.000 0.799 270 E HN 0.549 nan 8.360 nan 0.000 0.518 271 S N 0.331 116.002 115.700 -0.048 0.000 2.568 271 S HA 0.010 4.480 4.470 -0.000 0.000 0.282 271 S C 0.415 174.972 174.600 -0.070 0.000 1.338 271 S CA -0.628 57.533 58.200 -0.064 0.000 1.045 271 S CB 0.539 63.687 63.200 -0.086 0.000 0.873 271 S HN 0.239 nan 8.310 nan 0.000 0.516 272 C N 2.561 121.815 119.300 -0.078 0.000 2.741 272 C HA 0.433 4.893 4.460 -0.000 0.000 0.403 272 C C 1.629 176.541 174.990 -0.130 0.000 1.282 272 C CA -0.369 58.587 59.018 -0.103 0.000 2.053 272 C CB -0.850 26.823 27.740 -0.112 0.000 2.731 272 C HN 0.970 nan 8.230 nan 0.000 0.680 273 G N 0.775 109.485 108.800 -0.149 0.000 2.547 273 G HA2 0.436 4.396 3.960 -0.000 0.000 0.291 273 G HA3 0.436 4.396 3.960 -0.000 0.000 0.291 273 G C 0.752 175.543 174.900 -0.182 0.000 1.211 273 G CA -0.524 44.496 45.100 -0.133 0.000 0.950 273 G HN 0.669 nan 8.290 nan 0.000 0.504 274 I N 0.631 121.067 120.570 -0.223 0.000 2.479 274 I HA -0.223 3.947 4.170 -0.000 0.000 0.258 274 I C 2.563 178.668 176.117 -0.021 0.000 1.165 274 I CA 1.551 62.735 61.300 -0.194 0.000 1.422 274 I CB -0.161 37.600 38.000 -0.398 0.000 1.087 274 I HN 0.678 nan 8.210 nan 0.000 0.441 275 H N -1.048 118.031 119.070 0.016 0.000 2.482 275 H HA 0.125 4.681 4.556 -0.000 0.000 0.286 275 H C 1.532 176.929 175.328 0.115 0.000 1.017 275 H CA 0.853 56.992 56.048 0.151 0.000 1.322 275 H CB -0.407 29.531 29.762 0.294 0.000 1.426 275 H HN 0.421 nan 8.280 nan 0.000 0.546 276 E N 0.703 120.692 120.200 -0.351 0.000 2.122 276 E HA -0.018 4.332 4.350 -0.000 0.000 0.190 276 E C 1.797 178.397 176.600 0.001 0.000 0.977 276 E CA 0.916 57.195 56.400 -0.202 0.000 0.820 276 E CB 0.162 29.664 29.700 -0.330 0.000 0.770 276 E HN 0.426 nan 8.360 nan 0.000 0.462 277 T N 1.035 115.560 114.554 -0.049 0.000 2.737 277 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 277 T C 2.041 176.744 174.700 0.006 0.000 1.038 277 T CA 1.678 63.762 62.100 -0.026 0.000 1.144 277 T CB -0.419 68.407 68.868 -0.069 0.000 0.866 277 T HN 0.131 nan 8.240 nan 0.000 0.434 278 T N 2.044 116.612 114.554 0.023 0.000 2.624 278 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 278 T C 1.547 176.256 174.700 0.016 0.000 1.041 278 T CA 1.607 63.717 62.100 0.018 0.000 1.159 278 T CB -0.687 68.214 68.868 0.054 0.000 0.863 278 T HN 0.402 nan 8.240 nan 0.000 0.434 279 F N 2.081 122.002 119.950 -0.049 0.000 2.269 279 F HA -0.070 4.457 4.527 -0.000 0.000 0.301 279 F C 1.831 177.607 175.800 -0.040 0.000 1.082 279 F CA 1.161 59.141 58.000 -0.033 0.000 1.360 279 F CB -0.447 38.575 39.000 0.036 0.000 1.041 279 F HN 0.206 nan 8.300 nan 0.000 0.512 280 N N -1.236 117.476 118.700 0.020 0.000 2.424 280 N HA -0.056 4.684 4.740 -0.000 0.000 0.178 280 N C 1.667 177.101 175.510 -0.126 0.000 1.060 280 N CA 0.591 53.602 53.050 -0.065 0.000 0.901 280 N CB 0.124 38.626 38.487 0.024 0.000 0.979 280 N HN 0.135 nan 8.380 nan 0.000 0.451 281 S N 1.089 116.715 115.700 -0.123 0.000 2.348 281 S HA 0.065 4.535 4.470 -0.000 0.000 0.219 281 S C 1.921 176.410 174.600 -0.185 0.000 1.033 281 S CA 0.404 58.524 58.200 -0.134 0.000 0.974 281 S CB -0.037 63.102 63.200 -0.103 0.000 0.868 281 S HN 0.206 nan 8.310 nan 0.000 0.459 282 I N 1.877 122.301 120.570 -0.242 0.000 2.181 282 I HA -0.268 3.902 4.170 -0.000 0.000 0.247 282 I C 2.110 178.062 176.117 -0.274 0.000 1.081 282 I CA 1.175 62.290 61.300 -0.308 0.000 1.340 282 I CB -0.262 37.428 38.000 -0.516 0.000 1.036 282 I HN 0.310 nan 8.210 nan 0.000 0.417 283 M N -0.348 119.052 119.600 -0.334 0.000 2.557 283 M HA -0.123 4.357 4.480 -0.000 0.000 0.259 283 M C 1.827 178.050 176.300 -0.129 0.000 1.086 283 M CA 1.395 56.539 55.300 -0.260 0.000 1.096 283 M CB -0.745 31.635 32.600 -0.366 0.000 1.424 283 M HN 0.194 nan 8.290 nan 0.000 0.488 284 K N -0.917 119.418 120.400 -0.108 0.000 2.393 284 K HA 0.093 4.413 4.320 -0.000 0.000 0.193 284 K C 0.535 177.151 176.600 0.027 0.000 1.026 284 K CA -0.122 56.145 56.287 -0.033 0.000 1.064 284 K CB 0.485 32.952 32.500 -0.055 0.000 0.833 284 K HN 0.267 nan 8.250 nan 0.000 0.521 285 C N 1.268 120.552 119.300 -0.026 0.000 2.396 285 C HA 0.159 4.619 4.460 -0.000 0.000 0.359 285 C C 0.617 175.618 174.990 0.019 0.000 1.307 285 C CA -1.319 57.717 59.018 0.029 0.000 2.392 285 C CB 0.547 28.258 27.740 -0.048 0.000 2.245 285 C HN 0.395 nan 8.230 nan 0.000 0.615 286 D N 0.741 121.146 120.400 0.009 0.000 2.531 286 D HA -0.033 4.607 4.640 -0.000 0.000 0.239 286 D C 1.169 177.435 176.300 -0.055 0.000 1.144 286 D CA 0.403 54.377 54.000 -0.043 0.000 0.869 286 D CB 0.934 41.670 40.800 -0.107 0.000 1.160 286 D HN 0.351 nan 8.370 nan 0.000 0.484 287 V N 4.107 123.997 119.914 -0.040 0.000 2.439 287 V HA -0.256 3.864 4.120 -0.000 0.000 0.253 287 V C 1.588 177.661 176.094 -0.035 0.000 1.074 287 V CA 1.888 64.171 62.300 -0.029 0.000 1.076 287 V CB -0.234 31.576 31.823 -0.021 0.000 0.664 287 V HN 0.623 nan 8.190 nan 0.000 0.461 288 D N -0.442 119.920 120.400 -0.063 0.000 2.328 288 D HA 0.117 4.757 4.640 -0.000 0.000 0.221 288 D C 1.562 177.804 176.300 -0.096 0.000 1.072 288 D CA 0.624 54.584 54.000 -0.067 0.000 0.850 288 D CB 0.350 41.107 40.800 -0.072 0.000 0.922 288 D HN 0.633 nan 8.370 nan 0.000 0.516 289 I N -3.135 117.365 120.570 -0.117 0.000 4.288 289 I HA 0.188 4.358 4.170 -0.000 0.000 0.331 289 I C 1.918 178.012 176.117 -0.038 0.000 1.322 289 I CA -0.403 60.827 61.300 -0.117 0.000 1.149 289 I CB 0.183 38.041 38.000 -0.237 0.000 1.112 289 I HN -0.288 nan 8.210 nan 0.000 0.403 290 R N 2.975 123.467 120.500 -0.013 0.000 2.119 290 R HA -0.160 4.180 4.340 -0.000 0.000 0.246 290 R C 2.170 178.571 176.300 0.169 0.000 1.146 290 R CA 2.125 58.251 56.100 0.044 0.000 0.962 290 R CB -0.437 29.916 30.300 0.088 0.000 0.863 290 R HN 0.485 nan 8.270 nan 0.000 0.442 291 K N 0.614 121.096 120.400 0.137 0.000 2.280 291 K HA -0.133 4.187 4.320 -0.000 0.000 0.202 291 K C 0.927 177.608 176.600 0.135 0.000 1.047 291 K CA 1.499 57.878 56.287 0.155 0.000 0.942 291 K CB -0.081 32.462 32.500 0.071 0.000 0.739 291 K HN 0.185 nan 8.250 nan 0.000 0.457 292 D N 1.353 121.804 120.400 0.084 0.000 2.137 292 D HA 0.025 4.665 4.640 -0.000 0.000 0.202 292 D C 2.236 178.574 176.300 0.064 0.000 0.970 292 D CA 0.677 54.718 54.000 0.068 0.000 0.837 292 D CB 0.039 40.870 40.800 0.052 0.000 0.981 292 D HN 0.162 nan 8.370 nan 0.000 0.475 293 L N -0.043 121.196 121.223 0.028 0.000 2.093 293 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 293 L C 2.410 179.248 176.870 -0.054 0.000 1.085 293 L CA 0.978 55.791 54.840 -0.044 0.000 0.755 293 L CB -0.580 41.399 42.059 -0.133 0.000 0.904 293 L HN 0.050 nan 8.230 nan 0.000 0.435 294 Y N 0.123 120.436 120.300 0.022 0.000 2.293 294 Y HA -0.146 4.404 4.550 -0.000 0.000 0.291 294 Y C 2.587 178.508 175.900 0.036 0.000 1.137 294 Y CA 1.020 59.142 58.100 0.036 0.000 1.202 294 Y CB -0.427 38.057 38.460 0.040 0.000 0.990 294 Y HN 0.122 nan 8.280 nan 0.000 0.537 295 A N -0.581 122.351 122.820 0.186 0.000 2.167 295 A HA -0.000 4.319 4.320 -0.000 0.000 0.214 295 A C 0.685 178.318 177.584 0.080 0.000 1.151 295 A CA 0.669 52.775 52.037 0.114 0.000 0.735 295 A CB -0.195 18.857 19.000 0.086 0.000 0.802 295 A HN 0.351 nan 8.150 nan 0.000 0.467 296 N N 0.636 119.377 118.700 0.070 0.000 2.733 296 N HA 0.120 4.860 4.740 -0.000 0.000 0.271 296 N C -1.325 174.205 175.510 0.034 0.000 1.720 296 N CA 0.019 53.097 53.050 0.046 0.000 0.803 296 N CB 1.159 39.669 38.487 0.039 0.000 1.208 296 N HN 0.003 nan 8.380 nan 0.000 0.498 297 T N 0.887 115.467 114.554 0.044 0.000 2.733 297 T HA 0.356 4.706 4.350 -0.000 0.000 0.294 297 T C 0.397 175.120 174.700 0.038 0.000 0.956 297 T CA -0.239 61.882 62.100 0.034 0.000 0.987 297 T CB 1.491 70.391 68.868 0.053 0.000 0.920 297 T HN -0.093 nan 8.240 nan 0.000 0.470 298 V N 5.418 125.350 119.914 0.029 0.000 2.513 298 V HA 0.523 4.643 4.120 -0.000 0.000 0.299 298 V C -0.117 175.994 176.094 0.027 0.000 1.035 298 V CA -1.007 61.309 62.300 0.027 0.000 0.889 298 V CB 1.704 33.539 31.823 0.021 0.000 0.988 298 V HN 0.717 nan 8.190 nan 0.000 0.440 299 L N 4.079 125.318 121.223 0.027 0.000 2.325 299 L HA 0.829 5.169 4.340 -0.000 0.000 0.278 299 L C 0.161 177.040 176.870 0.015 0.000 1.023 299 L CA -0.147 54.708 54.840 0.025 0.000 0.811 299 L CB 1.878 43.958 42.059 0.033 0.000 1.249 299 L HN 0.855 nan 8.230 nan 0.000 0.431 300 S N 0.750 116.457 115.700 0.011 0.000 2.618 300 S HA 0.979 5.449 4.470 -0.000 0.000 0.277 300 S C -0.386 174.213 174.600 -0.002 0.000 1.138 300 S CA -0.214 57.989 58.200 0.005 0.000 0.844 300 S CB 2.293 65.500 63.200 0.011 0.000 1.127 300 S HN 1.277 nan 8.310 nan 0.000 0.474 301 G N -0.250 108.544 108.800 -0.010 0.000 2.617 301 G HA2 0.374 4.334 3.960 -0.000 0.000 0.686 301 G HA3 0.374 4.334 3.960 -0.000 0.000 0.686 301 G C 0.610 175.481 174.900 -0.048 0.000 1.214 301 G CA -0.086 45.005 45.100 -0.016 0.000 0.796 301 G HN 1.681 nan 8.290 nan 0.000 0.654 302 G N -0.635 108.132 108.800 -0.056 0.000 2.440 302 G HA2 0.003 3.963 3.960 -0.000 0.000 0.218 302 G HA3 0.003 3.963 3.960 -0.000 0.000 0.218 302 G C 1.708 176.497 174.900 -0.185 0.000 1.154 302 G CA 2.224 47.264 45.100 -0.101 0.000 0.767 302 G HN 1.389 nan 8.290 nan 0.000 0.552 303 T N 0.838 115.298 114.554 -0.157 0.000 3.163 303 T HA 0.011 4.361 4.350 -0.000 0.000 0.260 303 T C 2.246 176.796 174.700 -0.249 0.000 1.156 303 T CA 1.485 63.442 62.100 -0.238 0.000 1.072 303 T CB -0.261 68.575 68.868 -0.053 0.000 0.937 303 T HN 0.557 nan 8.240 nan 0.000 0.528 304 T N -1.392 113.063 114.554 -0.165 0.000 3.105 304 T HA 0.251 4.600 4.350 -0.000 0.000 0.253 304 T C 1.522 176.163 174.700 -0.098 0.000 1.047 304 T CA -0.274 61.782 62.100 -0.073 0.000 0.944 304 T CB -0.134 68.722 68.868 -0.020 0.000 1.016 304 T HN 0.097 nan 8.240 nan 0.000 0.544 305 M N 0.727 120.186 119.600 -0.235 0.000 2.618 305 M HA 0.264 4.744 4.480 -0.000 0.000 0.240 305 M C -0.504 175.730 176.300 -0.111 0.000 1.123 305 M CA -0.033 55.163 55.300 -0.173 0.000 1.060 305 M CB -0.878 31.605 32.600 -0.195 0.000 1.535 305 M HN 0.271 nan 8.290 nan 0.000 0.507 306 Y N 1.702 122.007 120.300 0.007 0.000 2.632 306 Y HA 0.124 4.674 4.550 -0.000 0.000 0.329 306 Y C -1.727 174.145 175.900 -0.046 0.000 1.174 306 Y CA -2.371 55.731 58.100 0.003 0.000 1.469 306 Y CB -0.861 37.629 38.460 0.050 0.000 1.242 306 Y HN 0.074 nan 8.280 nan 0.000 0.540 307 P HA 0.049 nan 4.420 nan 0.000 0.264 307 P C 0.772 178.017 177.300 -0.091 0.000 1.183 307 P CA 1.795 64.803 63.100 -0.153 0.000 0.763 307 P CB 0.539 31.949 31.700 -0.484 0.000 0.807 308 G N 2.762 111.528 108.800 -0.057 0.000 2.205 308 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.261 308 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.261 308 G C 0.924 175.844 174.900 0.033 0.000 0.980 308 G CA 0.245 45.336 45.100 -0.015 0.000 0.632 308 G HN 0.556 nan 8.290 nan 0.000 0.533 309 I N 0.758 121.385 120.570 0.095 0.000 2.439 309 I HA 0.156 4.326 4.170 -0.000 0.000 0.251 309 I C 2.912 179.100 176.117 0.119 0.000 1.139 309 I CA 1.835 63.232 61.300 0.161 0.000 1.438 309 I CB -0.197 37.943 38.000 0.235 0.000 1.085 309 I HN 0.356 nan 8.210 nan 0.000 0.427 310 A N 0.490 123.353 122.820 0.073 0.000 1.858 310 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 310 A C 2.001 179.608 177.584 0.038 0.000 1.190 310 A CA 2.110 54.181 52.037 0.057 0.000 0.617 310 A CB -0.849 18.172 19.000 0.035 0.000 0.827 310 A HN 0.458 nan 8.150 nan 0.000 0.443 311 D N -0.916 119.492 120.400 0.012 0.000 2.123 311 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 311 D C 2.147 178.423 176.300 -0.040 0.000 0.992 311 D CA 1.807 55.800 54.000 -0.012 0.000 0.833 311 D CB -0.162 40.623 40.800 -0.026 0.000 0.954 311 D HN 0.359 nan 8.370 nan 0.000 0.455 312 R N 0.343 120.800 120.500 -0.071 0.000 2.115 312 R HA -0.015 4.325 4.340 -0.000 0.000 0.226 312 R C 2.185 178.391 176.300 -0.155 0.000 1.100 312 R CA 0.688 56.672 56.100 -0.193 0.000 0.980 312 R CB -0.344 29.759 30.300 -0.329 0.000 0.875 312 R HN 0.022 nan 8.270 nan 0.000 0.445 313 M N 0.394 120.011 119.600 0.028 0.000 2.067 313 M HA -0.143 4.337 4.480 -0.000 0.000 0.260 313 M C 2.097 178.450 176.300 0.088 0.000 1.069 313 M CA 1.903 57.292 55.300 0.148 0.000 1.117 313 M CB -0.916 31.800 32.600 0.194 0.000 1.334 313 M HN 0.232 nan 8.290 nan 0.000 0.407 314 Q N 1.127 120.963 119.800 0.059 0.000 1.998 314 Q HA -0.231 4.109 4.340 -0.000 0.000 0.209 314 Q C 1.968 177.984 176.000 0.026 0.000 1.002 314 Q CA 2.342 58.176 55.803 0.051 0.000 0.858 314 Q CB -0.682 28.076 28.738 0.034 0.000 0.932 314 Q HN 0.205 nan 8.270 nan 0.000 0.416 315 K N -0.171 120.218 120.400 -0.018 0.000 2.107 315 K HA -0.239 4.081 4.320 -0.000 0.000 0.211 315 K C 1.650 178.225 176.600 -0.042 0.000 1.049 315 K CA 2.086 58.347 56.287 -0.044 0.000 0.927 315 K CB -0.142 32.306 32.500 -0.087 0.000 0.714 315 K HN 0.423 nan 8.250 nan 0.000 0.452 316 E N -0.100 120.072 120.200 -0.046 0.000 2.170 316 E HA -0.009 4.341 4.350 -0.000 0.000 0.191 316 E C 2.256 178.909 176.600 0.088 0.000 0.981 316 E CA 0.513 56.901 56.400 -0.020 0.000 0.830 316 E CB -0.024 29.614 29.700 -0.104 0.000 0.775 316 E HN 0.397 nan 8.360 nan 0.000 0.470 317 I N 1.112 121.760 120.570 0.129 0.000 2.406 317 I HA -0.162 4.008 4.170 -0.000 0.000 0.249 317 I C 2.083 178.289 176.117 0.149 0.000 1.122 317 I CA 0.897 62.313 61.300 0.193 0.000 1.431 317 I CB -0.149 37.997 38.000 0.244 0.000 1.087 317 I HN 0.006 nan 8.210 nan 0.000 0.424 318 T N 0.899 115.506 114.554 0.088 0.000 2.803 318 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 318 T C 1.962 176.670 174.700 0.013 0.000 1.052 318 T CA 1.414 63.539 62.100 0.041 0.000 1.136 318 T CB -0.224 68.656 68.868 0.021 0.000 0.864 318 T HN 0.474 nan 8.240 nan 0.000 0.467 319 A N 0.987 123.808 122.820 0.003 0.000 1.898 319 A HA 0.162 4.482 4.320 -0.000 0.000 0.214 319 A C 2.180 179.733 177.584 -0.052 0.000 1.183 319 A CA 0.866 52.889 52.037 -0.023 0.000 0.622 319 A CB -0.574 18.409 19.000 -0.029 0.000 0.824 319 A HN 0.456 nan 8.150 nan 0.000 0.444 320 L N -0.245 120.921 121.223 -0.096 0.000 2.217 320 L HA 0.099 4.439 4.340 -0.000 0.000 0.211 320 L C 1.595 178.433 176.870 -0.054 0.000 1.107 320 L CA 0.432 55.103 54.840 -0.281 0.000 0.783 320 L CB -0.522 41.103 42.059 -0.724 0.000 0.919 320 L HN 0.331 nan 8.230 nan 0.000 0.442 321 A N 0.067 122.950 122.820 0.106 0.000 2.407 321 A HA 0.399 4.719 4.320 -0.000 0.000 0.248 321 A C -2.055 175.537 177.584 0.014 0.000 1.082 321 A CA -1.156 50.962 52.037 0.136 0.000 0.785 321 A CB -0.518 18.443 19.000 -0.065 0.000 1.020 321 A HN -0.031 nan 8.150 nan 0.000 0.489 322 P HA -0.012 nan 4.420 nan 0.000 0.266 322 P C 0.572 177.834 177.300 -0.062 0.000 1.180 322 P CA 0.398 63.480 63.100 -0.030 0.000 0.765 322 P CB 0.382 32.055 31.700 -0.045 0.000 0.806 323 S N 0.345 116.025 115.700 -0.035 0.000 2.641 323 S HA -0.068 4.402 4.470 -0.000 0.000 0.239 323 S C 1.102 175.678 174.600 -0.041 0.000 0.972 323 S CA 1.369 59.549 58.200 -0.033 0.000 0.954 323 S CB -0.824 62.365 63.200 -0.019 0.000 0.767 323 S HN 0.657 nan 8.310 nan 0.000 0.539 324 T N -1.572 112.947 114.554 -0.059 0.000 2.954 324 T HA 0.313 4.663 4.350 -0.000 0.000 0.252 324 T C 0.519 175.172 174.700 -0.078 0.000 0.983 324 T CA -0.395 61.672 62.100 -0.055 0.000 0.941 324 T CB 0.043 68.884 68.868 -0.044 0.000 1.141 324 T HN 0.128 nan 8.240 nan 0.000 0.500 325 M N 2.573 122.089 119.600 -0.141 0.000 2.251 325 M HA 0.227 4.707 4.480 -0.000 0.000 0.343 325 M C 0.273 176.513 176.300 -0.100 0.000 1.245 325 M CA 0.148 55.335 55.300 -0.189 0.000 1.061 325 M CB 0.008 32.332 32.600 -0.460 0.000 1.723 325 M HN 0.163 nan 8.290 nan 0.000 0.449 326 K N 3.781 124.156 120.400 -0.042 0.000 2.349 326 K HA 0.411 4.731 4.320 -0.000 0.000 0.288 326 K C -1.072 175.545 176.600 0.030 0.000 1.058 326 K CA -0.106 56.180 56.287 -0.001 0.000 0.953 326 K CB 0.427 32.937 32.500 0.016 0.000 0.997 326 K HN 0.613 nan 8.250 nan 0.000 0.477 327 I N 4.781 125.379 120.570 0.047 0.000 2.389 327 I HA 0.230 4.400 4.170 -0.000 0.000 0.288 327 I C -0.489 175.682 176.117 0.090 0.000 0.999 327 I CA -0.719 60.647 61.300 0.109 0.000 1.129 327 I CB 1.710 39.783 38.000 0.123 0.000 1.288 327 I HN 0.531 nan 8.210 nan 0.000 0.444 328 K N 6.741 127.200 120.400 0.098 0.000 2.559 328 K HA 0.510 4.830 4.320 -0.000 0.000 0.249 328 K C -1.256 175.388 176.600 0.073 0.000 0.958 328 K CA -0.627 55.702 56.287 0.069 0.000 0.901 328 K CB 1.180 33.715 32.500 0.059 0.000 1.124 328 K HN 0.398 nan 8.250 nan 0.000 0.437 329 I N 4.745 125.355 120.570 0.066 0.000 2.472 329 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 329 I C -0.497 175.649 176.117 0.047 0.000 1.016 329 I CA -0.418 60.920 61.300 0.064 0.000 1.348 329 I CB 1.238 39.279 38.000 0.069 0.000 1.417 329 I HN 0.531 nan 8.210 nan 0.000 0.521 330 I N 5.559 126.153 120.570 0.041 0.000 2.465 330 I HA 0.662 4.832 4.170 -0.000 0.000 0.291 330 I C -0.409 175.724 176.117 0.027 0.000 1.014 330 I CA -0.121 61.197 61.300 0.030 0.000 1.093 330 I CB 2.016 40.032 38.000 0.026 0.000 1.267 330 I HN 0.597 nan 8.210 nan 0.000 0.431 331 A N 7.305 130.137 122.820 0.021 0.000 3.007 331 A HA 0.604 4.924 4.320 -0.000 0.000 0.314 331 A C -2.681 174.908 177.584 0.008 0.000 1.153 331 A CA -1.054 50.993 52.037 0.017 0.000 0.780 331 A CB -0.078 18.934 19.000 0.021 0.000 1.258 331 A HN 0.403 nan 8.150 nan 0.000 0.460 332 P HA 0.167 nan 4.420 nan 0.000 0.268 332 P C -2.081 175.217 177.300 -0.004 0.000 1.204 332 P CA -0.775 62.326 63.100 0.002 0.000 0.768 332 P CB 0.909 32.611 31.700 0.003 0.000 0.842 333 P HA -0.068 nan 4.420 nan 0.000 0.231 333 P C 0.380 177.668 177.300 -0.020 0.000 1.158 333 P CA 1.116 64.208 63.100 -0.013 0.000 0.763 333 P CB 0.317 32.011 31.700 -0.011 0.000 0.805 334 E N -0.317 119.872 120.200 -0.018 0.000 2.496 334 E HA 0.062 4.412 4.350 -0.000 0.000 0.202 334 E C 1.105 177.690 176.600 -0.026 0.000 1.021 334 E CA -0.164 56.220 56.400 -0.026 0.000 1.015 334 E CB -0.481 29.206 29.700 -0.021 0.000 1.102 334 E HN 0.246 nan 8.360 nan 0.000 0.452 335 R N 0.975 121.461 120.500 -0.022 0.000 4.218 335 R HA 0.033 4.372 4.340 -0.000 0.000 0.208 335 R C 1.007 177.292 176.300 -0.026 0.000 2.100 335 R CA 0.395 56.484 56.100 -0.018 0.000 1.727 335 R CB 0.026 30.317 30.300 -0.014 0.000 1.186 335 R HN -0.131 nan 8.270 nan 0.000 0.645 336 K N -0.009 120.285 120.400 -0.176 0.000 2.350 336 K HA 0.008 4.328 4.320 -0.000 0.000 0.196 336 K C 0.100 176.478 176.600 -0.371 0.000 1.084 336 K CA 0.565 56.648 56.287 -0.341 0.000 0.967 336 K CB 0.354 32.532 32.500 -0.537 0.000 0.950 336 K HN 0.290 nan 8.250 nan 0.000 0.512 337 Y N 1.148 121.472 120.300 0.040 0.000 2.485 337 Y HA 0.257 4.807 4.550 -0.000 0.000 0.260 337 Y C 1.905 177.881 175.900 0.126 0.000 1.173 337 Y CA -0.497 57.653 58.100 0.083 0.000 1.252 337 Y CB 0.228 38.730 38.460 0.069 0.000 1.123 337 Y HN -0.078 nan 8.280 nan 0.000 0.524 338 S N -0.081 115.735 115.700 0.194 0.000 2.369 338 S HA -0.210 4.260 4.470 -0.000 0.000 0.225 338 S C 2.266 176.945 174.600 0.132 0.000 1.043 338 S CA 1.982 60.265 58.200 0.137 0.000 1.074 338 S CB -0.650 62.596 63.200 0.077 0.000 0.962 338 S HN 0.274 nan 8.310 nan 0.000 0.433 339 V N -0.226 119.765 119.914 0.129 0.000 2.332 339 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 339 V C 1.831 177.972 176.094 0.078 0.000 1.055 339 V CA 1.934 64.288 62.300 0.089 0.000 1.038 339 V CB -0.686 31.193 31.823 0.093 0.000 0.651 339 V HN 0.675 nan 8.190 nan 0.000 0.450 340 W N 0.396 121.719 121.300 0.039 0.000 2.409 340 W HA -0.069 4.591 4.660 -0.000 0.000 0.299 340 W C 2.051 178.562 176.519 -0.014 0.000 1.203 340 W CA 1.340 58.682 57.345 -0.006 0.000 1.298 340 W CB -0.065 29.368 29.460 -0.046 0.000 1.127 340 W HN 0.216 nan 8.180 nan 0.000 0.528 341 I N 0.367 121.021 120.570 0.139 0.000 3.059 341 I HA 0.023 4.193 4.170 -0.000 0.000 0.270 341 I C 2.541 178.579 176.117 -0.132 0.000 1.238 341 I CA 1.161 62.459 61.300 -0.003 0.000 1.478 341 I CB -0.957 37.158 38.000 0.193 0.000 1.097 341 I HN 0.105 nan 8.210 nan 0.000 0.455 342 G N 0.645 109.385 108.800 -0.100 0.000 2.403 342 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.216 342 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.216 342 G C 1.726 176.463 174.900 -0.272 0.000 1.154 342 G CA 0.743 45.779 45.100 -0.107 0.000 0.784 342 G HN 0.463 nan 8.290 nan 0.000 0.538 343 G N 0.457 109.038 108.800 -0.364 0.000 2.404 343 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.214 343 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.214 343 G C 2.033 176.596 174.900 -0.561 0.000 1.189 343 G CA 1.439 46.259 45.100 -0.467 0.000 0.789 343 G HN 0.458 nan 8.290 nan 0.000 0.533 344 S N 0.197 115.448 115.700 -0.749 0.000 2.407 344 S HA -0.153 4.317 4.470 -0.000 0.000 0.235 344 S C 2.357 176.753 174.600 -0.340 0.000 1.036 344 S CA 1.433 59.275 58.200 -0.596 0.000 1.013 344 S CB -0.297 62.440 63.200 -0.772 0.000 0.820 344 S HN 0.374 nan 8.310 nan 0.000 0.476 345 I N 0.771 121.155 120.570 -0.309 0.000 2.193 345 I HA -0.108 4.062 4.170 -0.000 0.000 0.240 345 I C 2.477 178.383 176.117 -0.352 0.000 1.084 345 I CA 0.974 62.131 61.300 -0.237 0.000 1.365 345 I CB -0.371 37.533 38.000 -0.159 0.000 1.064 345 I HN 0.345 nan 8.210 nan 0.000 0.410 346 L N 1.185 122.083 121.223 -0.543 0.000 1.955 346 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 346 L C 2.483 178.884 176.870 -0.782 0.000 1.072 346 L CA 2.359 56.743 54.840 -0.761 0.000 0.755 346 L CB -0.725 40.813 42.059 -0.867 0.000 0.888 346 L HN 0.245 nan 8.230 nan 0.000 0.432 347 A N -0.928 121.418 122.820 -0.790 0.000 2.248 347 A HA -0.072 4.248 4.320 -0.000 0.000 0.210 347 A C 2.008 179.523 177.584 -0.114 0.000 1.174 347 A CA 1.229 52.941 52.037 -0.543 0.000 0.750 347 A CB -0.498 18.359 19.000 -0.238 0.000 0.780 347 A HN 0.714 nan 8.150 nan 0.000 0.478 348 S N -1.012 114.599 115.700 -0.148 0.000 2.502 348 S HA 0.313 4.783 4.470 -0.000 0.000 0.215 348 S C 0.476 175.061 174.600 -0.025 0.000 1.009 348 S CA -0.425 57.751 58.200 -0.040 0.000 0.908 348 S CB -0.389 62.784 63.200 -0.045 0.000 0.801 348 S HN 0.359 nan 8.310 nan 0.000 0.505 349 L N 2.197 123.377 121.223 -0.071 0.000 2.456 349 L HA 0.244 4.584 4.340 -0.000 0.000 0.272 349 L C 1.522 178.403 176.870 0.018 0.000 1.189 349 L CA -0.347 54.472 54.840 -0.035 0.000 0.846 349 L CB 0.477 42.490 42.059 -0.077 0.000 1.111 349 L HN 0.121 nan 8.230 nan 0.000 0.475 350 S N 0.311 116.022 115.700 0.018 0.000 2.447 350 S HA -0.137 4.333 4.470 -0.000 0.000 0.233 350 S C 1.770 176.375 174.600 0.009 0.000 1.006 350 S CA 1.242 59.458 58.200 0.027 0.000 0.957 350 S CB -0.105 63.106 63.200 0.018 0.000 0.773 350 S HN 0.866 nan 8.310 nan 0.000 0.507 351 T N 1.261 115.813 114.554 -0.004 0.000 2.649 351 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 351 T C 1.321 175.973 174.700 -0.081 0.000 1.036 351 T CA 1.601 63.685 62.100 -0.028 0.000 1.157 351 T CB -0.472 68.386 68.868 -0.016 0.000 0.861 351 T HN 0.480 nan 8.240 nan 0.000 0.445 352 F N 1.555 121.352 119.950 -0.255 0.000 2.259 352 F HA 0.024 4.551 4.527 -0.000 0.000 0.298 352 F C 2.463 177.958 175.800 -0.508 0.000 1.088 352 F CA 0.790 58.516 58.000 -0.457 0.000 1.358 352 F CB -0.408 38.276 39.000 -0.527 0.000 1.040 352 F HN -0.002 nan 8.300 nan 0.000 0.505 353 Q N 0.430 120.090 119.800 -0.233 0.000 2.364 353 Q HA -0.135 4.205 4.340 -0.000 0.000 0.209 353 Q C 0.079 175.989 176.000 -0.150 0.000 0.977 353 Q CA 0.964 56.742 55.803 -0.041 0.000 0.885 353 Q CB -0.324 28.514 28.738 0.167 0.000 0.941 353 Q HN 0.330 nan 8.270 nan 0.000 0.464 354 Q N -0.636 119.019 119.800 -0.243 0.000 2.563 354 Q HA 0.317 4.657 4.340 -0.000 0.000 0.232 354 Q C -0.074 175.701 176.000 -0.375 0.000 1.106 354 Q CA 0.027 55.717 55.803 -0.188 0.000 0.913 354 Q CB 0.967 29.640 28.738 -0.109 0.000 1.175 354 Q HN 0.383 nan 8.270 nan 0.000 0.540 355 M N -0.794 118.481 119.600 -0.542 0.000 1.597 355 M HA 0.058 4.538 4.480 -0.000 0.000 0.334 355 M C -1.175 174.764 176.300 -0.602 0.000 0.851 355 M CA 0.017 54.896 55.300 -0.702 0.000 1.118 355 M CB 0.554 32.388 32.600 -1.276 0.000 2.245 355 M HN 0.398 nan 8.290 nan 0.000 0.879 356 W N 2.211 123.254 121.300 -0.429 0.000 2.034 356 W HA 0.418 5.078 4.660 -0.000 0.000 0.357 356 W C -0.083 176.476 176.519 0.066 0.000 1.326 356 W CA -0.126 57.165 57.345 -0.091 0.000 1.318 356 W CB 0.189 29.614 29.460 -0.058 0.000 1.193 356 W HN -0.022 nan 8.180 nan 0.000 0.620 357 I N 2.276 123.137 120.570 0.485 0.000 2.339 357 I HA 0.181 4.351 4.170 -0.000 0.000 0.290 357 I C 0.264 176.593 176.117 0.354 0.000 0.994 357 I CA -0.634 60.871 61.300 0.340 0.000 1.191 357 I CB 0.816 39.030 38.000 0.355 0.000 1.343 357 I HN 0.322 nan 8.210 nan 0.000 0.458 358 S N 5.376 121.184 115.700 0.181 0.000 2.713 358 S HA 0.391 4.861 4.470 -0.000 0.000 0.283 358 S C 0.995 175.536 174.600 -0.099 0.000 1.161 358 S CA -0.792 57.465 58.200 0.094 0.000 0.999 358 S CB 1.987 65.214 63.200 0.045 0.000 1.039 358 S HN 0.497 nan 8.310 nan 0.000 0.548 359 K N 1.120 121.452 120.400 -0.115 0.000 2.020 359 K HA -0.194 4.126 4.320 -0.000 0.000 0.212 359 K C 2.242 178.715 176.600 -0.212 0.000 1.050 359 K CA 2.227 58.348 56.287 -0.277 0.000 0.929 359 K CB -1.035 31.426 32.500 -0.065 0.000 0.714 359 K HN 0.874 nan 8.250 nan 0.000 0.443 360 Q N 0.260 119.997 119.800 -0.106 0.000 2.062 360 Q HA -0.219 4.121 4.340 -0.000 0.000 0.209 360 Q C 2.053 177.995 176.000 -0.097 0.000 0.996 360 Q CA 2.054 57.808 55.803 -0.082 0.000 0.859 360 Q CB -0.405 28.305 28.738 -0.048 0.000 0.920 360 Q HN 0.461 nan 8.270 nan 0.000 0.415 361 E N -0.046 120.104 120.200 -0.083 0.000 2.106 361 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 361 E C 1.807 178.345 176.600 -0.104 0.000 0.984 361 E CA 0.944 57.306 56.400 -0.064 0.000 0.806 361 E CB -0.195 29.501 29.700 -0.006 0.000 0.750 361 E HN 0.361 nan 8.360 nan 0.000 0.458 362 Y N 2.384 122.491 120.300 -0.322 0.000 2.224 362 Y HA -0.234 4.316 4.550 -0.000 0.000 0.289 362 Y C 1.742 177.499 175.900 -0.238 0.000 1.146 362 Y CA 1.546 59.423 58.100 -0.372 0.000 1.182 362 Y CB -0.056 37.851 38.460 -0.922 0.000 0.983 362 Y HN -0.038 nan 8.280 nan 0.000 0.524 363 D N 0.058 120.270 120.400 -0.314 0.000 2.097 363 D HA -0.216 4.424 4.640 -0.000 0.000 0.195 363 D C 2.105 178.263 176.300 -0.236 0.000 0.989 363 D CA 1.587 55.421 54.000 -0.275 0.000 0.827 363 D CB -0.352 40.361 40.800 -0.146 0.000 0.966 363 D HN 0.616 nan 8.370 nan 0.000 0.456 364 E N 0.647 120.744 120.200 -0.172 0.000 2.033 364 E HA -0.175 4.175 4.350 -0.000 0.000 0.199 364 E C 1.755 178.269 176.600 -0.144 0.000 1.011 364 E CA 1.834 58.160 56.400 -0.124 0.000 0.815 364 E CB 0.176 29.824 29.700 -0.086 0.000 0.755 364 E HN 0.105 nan 8.360 nan 0.000 0.451 365 S N -0.743 114.854 115.700 -0.172 0.000 2.452 365 S HA 0.387 4.857 4.470 -0.000 0.000 0.225 365 S C 0.851 175.323 174.600 -0.213 0.000 1.057 365 S CA 0.266 58.377 58.200 -0.149 0.000 0.949 365 S CB 0.949 64.092 63.200 -0.095 0.000 0.836 365 S HN 0.716 nan 8.310 nan 0.000 0.518 366 G N 1.651 110.223 108.800 -0.380 0.000 2.352 366 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.324 366 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.324 366 G C -2.660 172.036 174.900 -0.341 0.000 1.249 366 G CA -0.228 44.585 45.100 -0.479 0.000 1.053 366 G HN 0.056 nan 8.290 nan 0.000 0.492 367 P HA 0.059 nan 4.420 nan 0.000 0.225 367 P C 1.820 179.114 177.300 -0.011 0.000 1.156 367 P CA 1.777 64.999 63.100 0.203 0.000 0.787 367 P CB 0.149 31.974 31.700 0.207 0.000 0.802 368 S N 0.206 115.851 115.700 -0.092 0.000 2.365 368 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 368 S C 1.877 176.308 174.600 -0.282 0.000 1.039 368 S CA 0.781 58.849 58.200 -0.220 0.000 1.033 368 S CB -1.162 62.006 63.200 -0.053 0.000 0.887 368 S HN 0.068 nan 8.310 nan 0.000 0.447 369 I N 1.962 122.470 120.570 -0.102 0.000 2.358 369 I HA -0.236 3.934 4.170 -0.000 0.000 0.257 369 I C 1.675 177.767 176.117 -0.041 0.000 1.123 369 I CA 1.432 62.710 61.300 -0.036 0.000 1.393 369 I CB -0.175 37.838 38.000 0.021 0.000 1.073 369 I HN 0.240 nan 8.210 nan 0.000 0.437 370 V N -0.074 119.774 119.914 -0.111 0.000 2.469 370 V HA -0.300 3.820 4.120 -0.000 0.000 0.251 370 V C 2.331 178.407 176.094 -0.030 0.000 1.064 370 V CA 1.983 64.238 62.300 -0.075 0.000 1.066 370 V CB -1.492 30.280 31.823 -0.084 0.000 0.667 370 V HN 0.488 nan 8.190 nan 0.000 0.461 371 H N 0.497 119.599 119.070 0.053 0.000 2.495 371 H HA 0.107 4.663 4.556 -0.000 0.000 0.287 371 H C 2.411 177.787 175.328 0.079 0.000 1.033 371 H CA 1.024 57.105 56.048 0.055 0.000 1.307 371 H CB -0.113 29.683 29.762 0.056 0.000 1.401 371 H HN 0.421 nan 8.280 nan 0.000 0.555 372 R N 0.722 121.312 120.500 0.149 0.000 2.075 372 R HA 0.086 4.426 4.340 -0.000 0.000 0.220 372 R C 1.820 178.206 176.300 0.143 0.000 1.118 372 R CA 0.428 56.608 56.100 0.133 0.000 0.986 372 R CB 0.093 30.446 30.300 0.088 0.000 0.884 372 R HN 0.260 nan 8.270 nan 0.000 0.439 373 K N 0.071 120.547 120.400 0.127 0.000 2.400 373 K HA 0.137 4.457 4.320 -0.000 0.000 0.194 373 K C 0.512 177.246 176.600 0.223 0.000 1.033 373 K CA 0.255 56.641 56.287 0.164 0.000 1.021 373 K CB 0.479 33.074 32.500 0.159 0.000 0.808 373 K HN 0.054 nan 8.250 nan 0.000 0.505 374 C N 2.116 121.490 119.300 0.123 0.000 2.626 374 C HA 0.470 4.930 4.460 -0.000 0.000 0.356 374 C C -0.612 174.503 174.990 0.207 0.000 1.398 374 C CA -0.691 58.338 59.018 0.018 0.000 1.678 374 C CB -1.903 25.627 27.740 -0.350 0.000 2.430 374 C HN 0.260 nan 8.230 nan 0.000 0.561 375 F N 0.000 120.020 119.950 0.117 0.000 2.286 375 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 375 F CA 0.000 58.078 58.000 0.130 0.000 1.383 375 F CB 0.000 39.064 39.000 0.107 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574