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 3dsk_1_B DATA FIRST_RESID 52 DATA SEQUENCE LPIRNIPGNY GLPIVGPIKD RWDYFYDQGA EEFFKSRIRK YNSTVYRVNM DATA SEQUENCE PPGAFIAENP QVVALLDGKS FPVLFDVDKV EKKDLLTGTY MPSTELTGGY DATA SEQUENCE RILSYLDPSE PKHEKLKNLL FFLLKSSRNR IFPEFQATYS ELFDSLEKEL DATA SEQUENCE SLKGKADFGG SSDGTAFNFL ARAFYGTNPA DTKLKADAPG LITKWVLFNL DATA SEQUENCE HPLLSIGLPR VIEEPLIHTF SLPPALVKSD YQRLYEFFLE SAGEILVEAD DATA SEQUENCE KLGISREEAT HNLLFATCFN TWGGMKILFP NMVKRIGRAG HQVHNRLAEE DATA SEQUENCE IRSVIKSNGG ELTMGAIEKM ELTKSVVYEC LRFEPPVTAQ YGRAKKDLVI DATA SEQUENCE ESHDAAFKVK AGEMLYGYQP LATRDPKIFD RADEFVPERF VGEEGEKLLR DATA SEQUENCE HVLWSNGPET ETPTVGNKQC AGKDFVVLVA RLFVIEIFRR YDSFDIEVGT DATA SEQUENCE SPLGSSVNFS SLRKA 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 52 L HA 0.000 nan 4.340 nan 0.000 0.249 52 L C 0.000 176.819 176.870 -0.084 0.000 1.165 52 L CA 0.000 54.805 54.840 -0.058 0.000 0.813 52 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 53 P HA 0.243 nan 4.420 nan 0.000 0.271 53 P C -0.769 176.422 177.300 -0.182 0.000 1.226 53 P CA 0.265 63.299 63.100 -0.109 0.000 0.765 53 P CB 0.644 32.290 31.700 -0.089 0.000 0.835 54 I N 4.184 124.660 120.570 -0.156 0.000 2.452 54 I HA 0.167 4.337 4.170 -0.001 0.000 0.287 54 I C 1.285 177.287 176.117 -0.191 0.000 1.079 54 I CA 0.414 61.596 61.300 -0.196 0.000 1.387 54 I CB 0.089 38.021 38.000 -0.113 0.000 1.404 54 I HN 0.191 nan 8.210 nan 0.000 0.522 55 R N 4.262 124.580 120.500 -0.304 0.000 2.803 55 R HA 0.445 4.785 4.340 -0.001 0.000 0.276 55 R C -0.591 175.720 176.300 0.017 0.000 0.978 55 R CA -1.198 54.807 56.100 -0.159 0.000 0.939 55 R CB 1.235 31.426 30.300 -0.182 0.000 1.179 55 R HN 0.446 nan 8.270 nan 0.000 0.472 56 N N 1.526 120.275 118.700 0.082 0.000 2.454 56 N HA 0.063 4.802 4.740 -0.001 0.000 0.254 56 N C -0.137 175.519 175.510 0.243 0.000 1.228 56 N CA 0.329 53.456 53.050 0.128 0.000 0.900 56 N CB 0.519 39.042 38.487 0.060 0.000 1.089 56 N HN 0.383 nan 8.380 nan 0.000 0.449 57 I N 3.963 124.650 120.570 0.196 0.000 2.517 57 I HA 0.075 4.245 4.170 -0.001 0.000 0.285 57 I C -1.536 174.534 176.117 -0.078 0.000 1.106 57 I CA -1.305 60.022 61.300 0.045 0.000 1.402 57 I CB 0.366 38.319 38.000 -0.079 0.000 1.399 57 I HN 0.276 nan 8.210 nan 0.000 0.535 58 P HA 0.410 nan 4.420 nan 0.000 0.276 58 P C -0.012 176.925 177.300 -0.606 0.000 1.261 58 P CA 0.103 63.033 63.100 -0.283 0.000 0.800 58 P CB 1.054 32.630 31.700 -0.206 0.000 1.066 59 G N 0.131 108.417 108.800 -0.856 0.000 2.619 59 G HA2 0.094 4.054 3.960 -0.001 0.000 0.686 59 G HA3 0.094 4.054 3.960 -0.001 0.000 0.686 59 G C -1.320 173.266 174.900 -0.523 0.000 1.256 59 G CA -0.523 43.977 45.100 -1.000 0.000 0.826 59 G HN 1.045 nan 8.290 nan 0.000 0.619 60 N N -1.098 117.359 118.700 -0.405 0.000 2.610 60 N HA 0.412 5.151 4.740 -0.001 0.000 0.264 60 N C -0.102 175.209 175.510 -0.332 0.000 1.348 60 N CA -1.033 51.782 53.050 -0.391 0.000 0.819 60 N CB 1.060 39.448 38.487 -0.164 0.000 1.521 60 N HN 0.557 nan 8.380 nan 0.000 0.497 61 Y N 0.122 120.417 120.300 -0.009 0.000 2.457 61 Y HA 0.293 4.842 4.550 -0.001 0.000 0.263 61 Y C 1.798 177.690 175.900 -0.015 0.000 1.164 61 Y CA 0.457 58.554 58.100 -0.006 0.000 1.274 61 Y CB 0.058 38.511 38.460 -0.012 0.000 1.097 61 Y HN 0.940 nan 8.280 nan 0.000 0.523 62 G N 1.117 109.970 108.800 0.088 0.000 2.697 62 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.240 62 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.240 62 G C -0.467 174.457 174.900 0.040 0.000 1.346 62 G CA -0.618 44.508 45.100 0.044 0.000 0.887 62 G HN 0.149 nan 8.290 nan 0.000 0.569 63 L N 1.553 122.782 121.223 0.009 0.000 2.467 63 L HA 0.324 4.663 4.340 -0.001 0.000 0.270 63 L C -1.518 175.343 176.870 -0.016 0.000 1.205 63 L CA -1.460 53.378 54.840 -0.003 0.000 0.828 63 L CB 0.364 42.414 42.059 -0.015 0.000 1.101 63 L HN 0.381 nan 8.230 nan 0.000 0.479 64 P HA 0.184 nan 4.420 nan 0.000 0.269 64 P C 0.688 177.947 177.300 -0.069 0.000 1.215 64 P CA -0.051 63.022 63.100 -0.044 0.000 0.780 64 P CB 0.709 32.385 31.700 -0.039 0.000 0.898 65 I N -0.682 119.828 120.570 -0.101 0.000 4.608 65 I HA -0.400 3.770 4.170 -0.001 0.000 0.051 65 I C 1.754 177.780 176.117 -0.152 0.000 0.619 65 I CA 1.716 62.934 61.300 -0.138 0.000 0.844 65 I CB -1.719 36.206 38.000 -0.124 0.000 0.772 65 I HN 0.113 nan 8.210 nan 0.000 0.161 66 V N 1.054 120.894 119.914 -0.123 0.000 2.307 66 V HA -0.196 3.923 4.120 -0.001 0.000 0.245 66 V C 2.471 178.481 176.094 -0.140 0.000 1.045 66 V CA 2.637 64.852 62.300 -0.140 0.000 1.024 66 V CB -1.244 30.523 31.823 -0.093 0.000 0.651 66 V HN 0.706 nan 8.190 nan 0.000 0.449 67 G N 0.869 109.620 108.800 -0.082 0.000 2.514 67 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.217 67 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.217 67 G C -0.172 174.693 174.900 -0.058 0.000 1.198 67 G CA 1.313 46.387 45.100 -0.044 0.000 0.780 67 G HN 0.518 nan 8.290 nan 0.000 0.565 68 P HA -0.056 nan 4.420 nan 0.000 0.215 68 P C 1.929 179.125 177.300 -0.172 0.000 1.153 68 P CA 0.675 63.716 63.100 -0.099 0.000 0.853 68 P CB 0.005 31.631 31.700 -0.123 0.000 0.788 69 I N -0.078 120.331 120.570 -0.268 0.000 2.179 69 I HA -0.220 3.950 4.170 -0.001 0.000 0.242 69 I C 2.005 177.760 176.117 -0.604 0.000 1.088 69 I CA 1.691 62.700 61.300 -0.486 0.000 1.357 69 I CB -1.341 36.290 38.000 -0.615 0.000 1.051 69 I HN 0.060 nan 8.210 nan 0.000 0.409 70 K N 0.433 120.596 120.400 -0.396 0.000 2.032 70 K HA -0.208 4.112 4.320 -0.001 0.000 0.209 70 K C 1.748 178.354 176.600 0.008 0.000 1.048 70 K CA 1.641 57.815 56.287 -0.188 0.000 0.927 70 K CB -0.183 32.267 32.500 -0.083 0.000 0.712 70 K HN 0.278 nan 8.250 nan 0.000 0.441 71 D N 0.181 120.593 120.400 0.020 0.000 2.144 71 D HA -0.137 4.503 4.640 -0.001 0.000 0.200 71 D C 1.895 178.240 176.300 0.075 0.000 0.978 71 D CA 0.852 54.954 54.000 0.170 0.000 0.833 71 D CB -0.072 40.840 40.800 0.188 0.000 0.961 71 D HN 0.138 nan 8.370 nan 0.000 0.470 72 R N -0.188 120.287 120.500 -0.042 0.000 2.092 72 R HA -0.133 4.206 4.340 -0.001 0.000 0.231 72 R C 2.014 178.477 176.300 0.271 0.000 1.119 72 R CA 0.977 57.053 56.100 -0.038 0.000 0.970 72 R CB -0.174 30.134 30.300 0.012 0.000 0.864 72 R HN 0.196 nan 8.270 nan 0.000 0.440 73 W N 1.423 122.822 121.300 0.165 0.000 2.388 73 W HA -0.105 4.554 4.660 -0.000 0.000 0.294 73 W C 1.776 178.418 176.519 0.204 0.000 1.212 73 W CA 0.386 57.910 57.345 0.298 0.000 1.271 73 W CB -0.959 28.655 29.460 0.257 0.000 1.126 73 W HN 0.150 nan 8.180 nan 0.000 0.535 74 D N -1.278 119.337 120.400 0.358 0.000 2.097 74 D HA -0.211 4.428 4.640 -0.001 0.000 0.195 74 D C 1.909 178.267 176.300 0.097 0.000 0.989 74 D CA 1.354 55.512 54.000 0.263 0.000 0.827 74 D CB -0.795 40.216 40.800 0.351 0.000 0.966 74 D HN 0.182 nan 8.370 nan 0.000 0.456 75 Y N -0.212 119.884 120.300 -0.341 0.000 2.145 75 Y HA -0.198 4.352 4.550 -0.001 0.000 0.286 75 Y C 2.048 177.565 175.900 -0.639 0.000 1.145 75 Y CA 1.653 59.227 58.100 -0.877 0.000 1.148 75 Y CB -0.358 37.225 38.460 -1.462 0.000 0.981 75 Y HN -0.079 nan 8.280 nan 0.000 0.507 76 F N -2.675 117.121 119.950 -0.257 0.000 2.317 76 F HA -0.067 4.460 4.527 -0.000 0.000 0.293 76 F C 1.266 176.706 175.800 -0.601 0.000 1.085 76 F CA 0.904 58.561 58.000 -0.572 0.000 1.390 76 F CB -0.121 38.271 39.000 -1.012 0.000 1.077 76 F HN 0.010 nan 8.300 nan 0.000 0.517 77 Y N -1.617 118.808 120.300 0.209 0.000 2.673 77 Y HA 0.077 4.627 4.550 -0.000 0.000 0.278 77 Y C 1.589 177.526 175.900 0.062 0.000 1.127 77 Y CA -0.225 57.941 58.100 0.109 0.000 1.261 77 Y CB -0.010 38.479 38.460 0.049 0.000 1.412 77 Y HN -0.210 nan 8.280 nan 0.000 0.496 78 D N -0.355 120.180 120.400 0.225 0.000 2.346 78 D HA 0.000 4.640 4.640 -0.001 0.000 0.206 78 D C 1.243 177.597 176.300 0.090 0.000 1.001 78 D CA 0.900 54.990 54.000 0.150 0.000 0.871 78 D CB 0.449 41.352 40.800 0.172 0.000 0.943 78 D HN 0.490 nan 8.370 nan 0.000 0.518 79 Q N -0.663 119.175 119.800 0.062 0.000 2.519 79 Q HA 0.339 4.678 4.340 -0.001 0.000 0.248 79 Q C 0.612 176.586 176.000 -0.043 0.000 0.804 79 Q CA 0.367 56.182 55.803 0.021 0.000 0.979 79 Q CB 2.184 30.951 28.738 0.050 0.000 1.282 79 Q HN 0.135 nan 8.270 nan 0.000 0.558 80 G N 0.947 109.664 108.800 -0.138 0.000 2.733 80 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.686 80 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.686 80 G C 0.480 175.138 174.900 -0.403 0.000 1.373 80 G CA -0.176 44.765 45.100 -0.264 0.000 0.838 80 G HN 0.319 nan 8.290 nan 0.000 0.588 81 A N 0.049 122.504 122.820 -0.608 0.000 1.865 81 A HA -0.052 4.267 4.320 -0.001 0.000 0.217 81 A C 2.181 179.601 177.584 -0.274 0.000 1.191 81 A CA 2.553 54.172 52.037 -0.698 0.000 0.623 81 A CB -0.568 18.139 19.000 -0.487 0.000 0.826 81 A HN 1.166 nan 8.150 nan 0.000 0.444 82 E N -0.793 119.359 120.200 -0.079 0.000 2.051 82 E HA -0.268 4.081 4.350 -0.001 0.000 0.192 82 E C 2.031 178.678 176.600 0.078 0.000 0.991 82 E CA 1.552 57.999 56.400 0.080 0.000 0.799 82 E CB -0.116 29.682 29.700 0.163 0.000 0.748 82 E HN 0.587 nan 8.360 nan 0.000 0.449 83 E N -0.012 120.200 120.200 0.021 0.000 2.150 83 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 83 E C 1.695 178.292 176.600 -0.004 0.000 0.985 83 E CA 0.866 57.278 56.400 0.019 0.000 0.814 83 E CB -0.492 29.212 29.700 0.006 0.000 0.752 83 E HN 0.350 nan 8.360 nan 0.000 0.466 84 F N -0.143 119.659 119.950 -0.247 0.000 2.065 84 F HA -0.222 4.305 4.527 -0.001 0.000 0.298 84 F C 1.567 177.197 175.800 -0.283 0.000 1.112 84 F CA 1.750 59.538 58.000 -0.353 0.000 1.212 84 F CB -0.368 38.268 39.000 -0.607 0.000 0.975 84 F HN 0.064 nan 8.300 nan 0.000 0.476 85 F N 0.619 120.619 119.950 0.083 0.000 2.187 85 F HA -0.009 4.518 4.527 -0.001 0.000 0.295 85 F C 2.326 178.180 175.800 0.090 0.000 1.091 85 F CA 1.256 59.316 58.000 0.099 0.000 1.308 85 F CB -0.964 38.099 39.000 0.105 0.000 1.030 85 F HN -0.164 nan 8.300 nan 0.000 0.487 86 K N 0.267 120.801 120.400 0.223 0.000 2.097 86 K HA -0.134 4.186 4.320 -0.001 0.000 0.206 86 K C 2.281 178.903 176.600 0.036 0.000 1.049 86 K CA 1.639 58.013 56.287 0.145 0.000 0.933 86 K CB -0.433 32.136 32.500 0.116 0.000 0.717 86 K HN 0.311 nan 8.250 nan 0.000 0.442 87 S N 1.058 116.729 115.700 -0.048 0.000 2.402 87 S HA -0.127 4.342 4.470 -0.001 0.000 0.229 87 S C 1.959 176.405 174.600 -0.257 0.000 1.021 87 S CA 0.803 58.922 58.200 -0.136 0.000 0.974 87 S CB -0.168 62.939 63.200 -0.154 0.000 0.800 87 S HN 0.241 nan 8.310 nan 0.000 0.484 88 R N 0.492 120.794 120.500 -0.331 0.000 2.153 88 R HA 0.333 4.673 4.340 -0.001 0.000 0.218 88 R C 2.210 178.237 176.300 -0.455 0.000 1.072 88 R CA 1.003 56.719 56.100 -0.640 0.000 0.990 88 R CB -0.449 29.326 30.300 -0.875 0.000 0.889 88 R HN 0.436 nan 8.270 nan 0.000 0.452 89 I N 0.643 121.208 120.570 -0.008 0.000 2.208 89 I HA -0.316 3.853 4.170 -0.001 0.000 0.245 89 I C 2.345 178.478 176.117 0.026 0.000 1.097 89 I CA 1.500 62.901 61.300 0.169 0.000 1.363 89 I CB -0.193 37.948 38.000 0.234 0.000 1.051 89 I HN 0.149 nan 8.210 nan 0.000 0.413 90 R N 0.588 121.058 120.500 -0.050 0.000 2.066 90 R HA -0.184 4.156 4.340 -0.001 0.000 0.232 90 R C 2.370 178.581 176.300 -0.148 0.000 1.131 90 R CA 1.301 57.359 56.100 -0.070 0.000 0.955 90 R CB -0.357 29.901 30.300 -0.070 0.000 0.851 90 R HN 0.292 nan 8.270 nan 0.000 0.432 91 K N 0.163 120.372 120.400 -0.317 0.000 2.032 91 K HA -0.187 4.132 4.320 -0.001 0.000 0.209 91 K C 1.255 177.624 176.600 -0.386 0.000 1.048 91 K CA 1.633 57.641 56.287 -0.465 0.000 0.927 91 K CB -0.009 32.000 32.500 -0.818 0.000 0.712 91 K HN 0.166 nan 8.250 nan 0.000 0.441 92 Y N 0.097 120.304 120.300 -0.154 0.000 2.462 92 Y HA 0.180 4.730 4.550 -0.001 0.000 0.261 92 Y C -0.060 175.834 175.900 -0.009 0.000 1.146 92 Y CA 0.065 58.105 58.100 -0.101 0.000 1.283 92 Y CB -0.244 38.120 38.460 -0.160 0.000 1.090 92 Y HN 0.230 nan 8.280 nan 0.000 0.526 93 N N -0.195 118.574 118.700 0.115 0.000 2.735 93 N HA -0.201 4.539 4.740 -0.001 0.000 0.248 93 N C -0.451 175.164 175.510 0.174 0.000 1.083 93 N CA 0.821 53.941 53.050 0.116 0.000 0.703 93 N CB -1.168 37.374 38.487 0.092 0.000 1.005 93 N HN 0.148 nan 8.380 nan 0.000 0.550 94 S N -1.619 114.218 115.700 0.227 0.000 2.535 94 S HA 0.496 4.966 4.470 -0.001 0.000 0.272 94 S C 0.688 175.469 174.600 0.303 0.000 1.149 94 S CA -0.128 58.231 58.200 0.265 0.000 0.888 94 S CB 1.245 64.604 63.200 0.265 0.000 1.110 94 S HN 0.296 nan 8.310 nan 0.000 0.463 95 T N 0.399 115.083 114.554 0.217 0.000 3.107 95 T HA 0.336 4.686 4.350 -0.001 0.000 0.249 95 T C 0.133 174.807 174.700 -0.043 0.000 1.096 95 T CA 0.008 62.198 62.100 0.151 0.000 1.012 95 T CB -0.180 68.779 68.868 0.151 0.000 0.977 95 T HN 0.331 nan 8.240 nan 0.000 0.527 96 V N 2.721 122.550 119.914 -0.142 0.000 2.483 96 V HA 0.696 4.816 4.120 -0.001 0.000 0.297 96 V C -1.042 174.823 176.094 -0.381 0.000 1.027 96 V CA -1.178 60.845 62.300 -0.461 0.000 0.855 96 V CB 0.823 32.117 31.823 -0.882 0.000 0.995 96 V HN 0.609 nan 8.190 nan 0.000 0.424 97 Y N 2.225 122.360 120.300 -0.275 0.000 2.677 97 Y HA 0.715 5.264 4.550 -0.001 0.000 0.334 97 Y C -0.650 175.112 175.900 -0.230 0.000 1.196 97 Y CA -1.745 56.169 58.100 -0.311 0.000 1.059 97 Y CB 1.150 39.434 38.460 -0.294 0.000 1.315 97 Y HN 0.434 nan 8.280 nan 0.000 0.455 98 R N 1.463 121.910 120.500 -0.089 0.000 2.390 98 R HA 0.699 5.039 4.340 -0.001 0.000 0.291 98 R C -1.273 175.028 176.300 0.001 0.000 1.070 98 R CA -0.849 55.160 56.100 -0.152 0.000 1.014 98 R CB 1.696 31.627 30.300 -0.615 0.000 1.007 98 R HN 0.659 nan 8.270 nan 0.000 0.466 99 V N 2.717 122.776 119.914 0.242 0.000 3.147 99 V HA 0.208 4.327 4.120 -0.001 0.000 0.299 99 V C -1.357 174.996 176.094 0.433 0.000 1.302 99 V CA -0.926 61.572 62.300 0.330 0.000 1.015 99 V CB 2.750 34.835 31.823 0.437 0.000 1.086 99 V HN 0.848 nan 8.190 nan 0.000 0.437 100 N N 5.316 124.230 118.700 0.356 0.000 2.514 100 N HA 0.541 5.281 4.740 -0.001 0.000 0.277 100 N C -0.617 174.942 175.510 0.082 0.000 1.126 100 N CA -0.407 52.756 53.050 0.189 0.000 0.978 100 N CB 0.720 39.276 38.487 0.114 0.000 1.106 100 N HN 0.498 nan 8.380 nan 0.000 0.461 101 M N 2.205 121.770 119.600 -0.057 0.000 2.472 101 M HA 0.472 4.952 4.480 -0.001 0.000 0.331 101 M C -2.295 173.818 176.300 -0.313 0.000 1.170 101 M CA -2.635 52.515 55.300 -0.251 0.000 1.009 101 M CB 1.035 33.514 32.600 -0.202 0.000 1.672 101 M HN 0.281 nan 8.290 nan 0.000 0.453 102 P HA 0.187 nan 4.420 nan 0.000 0.271 102 P C -2.024 175.150 177.300 -0.210 0.000 1.233 102 P CA -0.645 62.221 63.100 -0.389 0.000 0.789 102 P CB -0.052 31.293 31.700 -0.593 0.000 0.951 103 P HA 0.028 nan 4.420 nan 0.000 0.239 103 P C 0.919 178.127 177.300 -0.154 0.000 1.188 103 P CA 0.852 63.853 63.100 -0.164 0.000 0.794 103 P CB -0.058 31.489 31.700 -0.255 0.000 0.937 104 G N 1.242 109.952 108.800 -0.151 0.000 2.652 104 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.318 104 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.318 104 G C 0.831 175.610 174.900 -0.201 0.000 1.295 104 G CA 1.471 46.474 45.100 -0.161 0.000 0.999 104 G HN 0.625 nan 8.290 nan 0.000 0.548 105 A N -2.733 119.920 122.820 -0.279 0.000 5.481 105 A HA -0.118 4.202 4.320 -0.001 0.000 0.318 105 A C 1.237 178.505 177.584 -0.528 0.000 1.837 105 A CA 3.240 55.000 52.037 -0.462 0.000 0.717 105 A CB -1.338 17.452 19.000 -0.351 0.000 1.349 105 A HN 1.833 nan 8.150 nan 0.000 0.388 106 F N -0.242 119.532 119.950 -0.293 0.000 2.776 106 F HA 0.319 4.846 4.527 -0.001 0.000 0.300 106 F C 1.990 177.701 175.800 -0.148 0.000 1.116 106 F CA 0.744 58.589 58.000 -0.258 0.000 1.375 106 F CB -0.093 38.637 39.000 -0.451 0.000 1.109 106 F HN 0.343 nan 8.300 nan 0.000 0.585 107 I N -0.513 120.041 120.570 -0.027 0.000 2.400 107 I HA 0.005 4.175 4.170 -0.001 0.000 0.248 107 I C 1.255 177.369 176.117 -0.005 0.000 1.109 107 I CA 0.371 61.649 61.300 -0.037 0.000 1.425 107 I CB -0.277 37.604 38.000 -0.198 0.000 1.094 107 I HN -0.028 nan 8.210 nan 0.000 0.425 108 A N 0.697 123.493 122.820 -0.040 0.000 2.317 108 A HA 0.334 4.654 4.320 -0.001 0.000 0.327 108 A C 0.807 178.375 177.584 -0.026 0.000 1.178 108 A CA -0.546 51.491 52.037 0.001 0.000 0.817 108 A CB 0.783 19.775 19.000 -0.014 0.000 1.189 108 A HN 0.109 nan 8.150 nan 0.000 0.489 109 E N 1.011 121.205 120.200 -0.009 0.000 2.106 109 E HA -0.103 4.247 4.350 -0.001 0.000 0.192 109 E C -0.060 176.508 176.600 -0.054 0.000 0.984 109 E CA 0.951 57.338 56.400 -0.022 0.000 0.806 109 E CB 0.136 29.829 29.700 -0.011 0.000 0.750 109 E HN 0.584 nan 8.360 nan 0.000 0.458 110 N N -0.037 118.626 118.700 -0.062 0.000 2.558 110 N HA 0.104 4.843 4.740 -0.001 0.000 0.285 110 N C -2.392 173.058 175.510 -0.100 0.000 1.112 110 N CA -1.603 51.391 53.050 -0.094 0.000 0.857 110 N CB 1.781 40.214 38.487 -0.090 0.000 1.376 110 N HN -0.249 nan 8.380 nan 0.000 0.526 111 P HA 0.047 nan 4.420 nan 0.000 0.249 111 P C -0.450 176.779 177.300 -0.119 0.000 1.229 111 P CA 0.370 63.404 63.100 -0.109 0.000 0.788 111 P CB 0.571 32.201 31.700 -0.117 0.000 1.072 112 Q N 0.980 120.634 119.800 -0.245 0.000 2.293 112 Q HA 0.354 4.694 4.340 -0.001 0.000 0.263 112 Q C 0.220 176.141 176.000 -0.132 0.000 1.002 112 Q CA -0.261 55.272 55.803 -0.450 0.000 0.910 112 Q CB 1.552 29.665 28.738 -1.042 0.000 1.185 112 Q HN 0.043 nan 8.270 nan 0.000 0.401 113 V N -0.545 119.433 119.914 0.107 0.000 3.141 113 V HA 0.690 4.810 4.120 -0.001 0.000 0.312 113 V C -0.647 175.582 176.094 0.224 0.000 1.157 113 V CA -0.993 61.401 62.300 0.157 0.000 1.041 113 V CB 2.116 34.027 31.823 0.147 0.000 1.071 113 V HN 0.405 nan 8.190 nan 0.000 0.441 114 V N 2.135 122.119 119.914 0.116 0.000 2.347 114 V HA 0.781 4.901 4.120 -0.001 0.000 0.280 114 V C 0.681 176.752 176.094 -0.038 0.000 1.021 114 V CA 0.128 62.440 62.300 0.021 0.000 0.847 114 V CB 0.978 32.785 31.823 -0.028 0.000 0.990 114 V HN 1.354 nan 8.190 nan 0.000 0.444 115 A N 6.680 129.427 122.820 -0.122 0.000 2.328 115 A HA 0.802 5.121 4.320 -0.001 0.000 0.284 115 A C -0.514 176.876 177.584 -0.324 0.000 1.160 115 A CA -0.374 51.567 52.037 -0.159 0.000 0.818 115 A CB 0.302 19.164 19.000 -0.230 0.000 1.087 115 A HN 0.825 nan 8.150 nan 0.000 0.504 116 L N 3.498 124.556 121.223 -0.274 0.000 2.316 116 L HA 0.387 4.727 4.340 -0.001 0.000 0.280 116 L C -0.458 176.340 176.870 -0.119 0.000 1.006 116 L CA -0.034 54.669 54.840 -0.229 0.000 0.836 116 L CB 0.992 42.892 42.059 -0.265 0.000 1.221 116 L HN 0.682 nan 8.230 nan 0.000 0.418 117 L N 3.036 124.214 121.223 -0.075 0.000 3.255 117 L HA 0.321 4.661 4.340 -0.001 0.000 0.293 117 L C -0.792 176.126 176.870 0.080 0.000 1.302 117 L CA -0.264 54.583 54.840 0.010 0.000 0.977 117 L CB 0.115 42.172 42.059 -0.002 0.000 1.390 117 L HN 0.657 nan 8.230 nan 0.000 0.588 118 D N -2.875 117.576 120.400 0.086 0.000 2.583 118 D HA 0.357 4.997 4.640 -0.001 0.000 0.248 118 D C 0.904 177.253 176.300 0.082 0.000 1.209 118 D CA -0.521 53.547 54.000 0.115 0.000 0.848 118 D CB 1.319 42.208 40.800 0.148 0.000 1.431 118 D HN -0.085 nan 8.370 nan 0.000 0.436 119 G N -0.382 108.479 108.800 0.102 0.000 2.679 119 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.212 119 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.212 119 G C 1.068 175.990 174.900 0.037 0.000 1.137 119 G CA 0.502 45.648 45.100 0.076 0.000 0.787 119 G HN 0.469 nan 8.290 nan 0.000 0.534 120 K N 0.701 121.019 120.400 -0.136 0.000 2.128 120 K HA -0.008 4.312 4.320 -0.001 0.000 0.202 120 K C 2.745 179.291 176.600 -0.090 0.000 1.050 120 K CA 1.192 57.376 56.287 -0.173 0.000 0.966 120 K CB 0.046 32.272 32.500 -0.458 0.000 0.759 120 K HN 0.341 nan 8.250 nan 0.000 0.454 121 S N -0.130 115.519 115.700 -0.084 0.000 2.406 121 S HA -0.083 4.386 4.470 -0.001 0.000 0.224 121 S C 1.880 176.433 174.600 -0.079 0.000 1.030 121 S CA 0.178 58.340 58.200 -0.063 0.000 0.958 121 S CB -0.618 62.550 63.200 -0.054 0.000 0.811 121 S HN 0.347 nan 8.310 nan 0.000 0.489 122 F N 4.026 123.856 119.950 -0.200 0.000 2.120 122 F HA 0.024 4.551 4.527 -0.001 0.000 0.300 122 F C -1.222 174.288 175.800 -0.484 0.000 1.095 122 F CA 1.216 59.043 58.000 -0.288 0.000 1.249 122 F CB -1.057 37.813 39.000 -0.217 0.000 0.995 122 F HN 0.232 nan 8.300 nan 0.000 0.480 123 P HA -0.132 nan 4.420 nan 0.000 0.226 123 P C 1.776 178.769 177.300 -0.511 0.000 1.146 123 P CA 1.006 63.771 63.100 -0.558 0.000 0.773 123 P CB -0.123 31.549 31.700 -0.046 0.000 0.772 124 V N -0.543 119.166 119.914 -0.343 0.000 2.546 124 V HA -0.235 3.885 4.120 -0.001 0.000 0.254 124 V C 2.156 178.066 176.094 -0.306 0.000 1.076 124 V CA 1.581 63.732 62.300 -0.248 0.000 1.087 124 V CB -1.119 30.590 31.823 -0.190 0.000 0.674 124 V HN 0.181 nan 8.190 nan 0.000 0.470 125 L N -1.307 119.589 121.223 -0.544 0.000 2.456 125 L HA -0.068 4.272 4.340 -0.001 0.000 0.224 125 L C 1.981 178.741 176.870 -0.182 0.000 1.148 125 L CA 0.924 55.486 54.840 -0.463 0.000 0.825 125 L CB -0.399 41.219 42.059 -0.736 0.000 0.937 125 L HN 0.312 nan 8.230 nan 0.000 0.450 126 F N -1.605 118.310 119.950 -0.058 0.000 2.698 126 F HA 0.113 4.639 4.527 -0.001 0.000 0.295 126 F C 1.100 176.887 175.800 -0.022 0.000 1.124 126 F CA -0.775 57.212 58.000 -0.022 0.000 1.426 126 F CB -0.427 38.576 39.000 0.005 0.000 1.120 126 F HN -0.083 nan 8.300 nan 0.000 0.583 127 D N 1.354 121.817 120.400 0.106 0.000 2.365 127 D HA 0.101 4.741 4.640 -0.001 0.000 0.237 127 D C 1.490 177.808 176.300 0.030 0.000 1.190 127 D CA 0.117 54.154 54.000 0.062 0.000 0.867 127 D CB 1.372 42.187 40.800 0.024 0.000 1.050 127 D HN 0.102 nan 8.370 nan 0.000 0.491 128 V N 1.582 121.515 119.914 0.032 0.000 2.720 128 V HA -0.147 3.973 4.120 -0.001 0.000 0.256 128 V C 1.207 177.301 176.094 -0.000 0.000 1.082 128 V CA 1.287 63.591 62.300 0.007 0.000 1.101 128 V CB -0.200 31.622 31.823 -0.002 0.000 0.693 128 V HN 0.281 nan 8.190 nan 0.000 0.479 129 D N 0.738 121.141 120.400 0.005 0.000 2.224 129 D HA -0.042 4.597 4.640 -0.001 0.000 0.205 129 D C 2.148 178.445 176.300 -0.005 0.000 0.965 129 D CA 1.385 55.386 54.000 0.001 0.000 0.852 129 D CB 0.041 40.844 40.800 0.004 0.000 0.947 129 D HN 0.575 nan 8.370 nan 0.000 0.494 130 K N -0.127 120.268 120.400 -0.008 0.000 2.287 130 K HA 0.108 4.427 4.320 -0.001 0.000 0.199 130 K C 0.615 177.202 176.600 -0.022 0.000 1.061 130 K CA 0.214 56.491 56.287 -0.017 0.000 0.976 130 K CB 1.293 33.777 32.500 -0.026 0.000 0.898 130 K HN 0.013 nan 8.250 nan 0.000 0.492 131 V N -0.355 119.546 119.914 -0.023 0.000 2.680 131 V HA 0.399 4.518 4.120 -0.001 0.000 0.309 131 V C -0.726 175.359 176.094 -0.014 0.000 1.052 131 V CA -1.105 61.182 62.300 -0.022 0.000 0.908 131 V CB 1.955 33.755 31.823 -0.037 0.000 1.001 131 V HN 0.082 nan 8.190 nan 0.000 0.431 132 E N 2.762 122.955 120.200 -0.011 0.000 2.331 132 E HA 0.365 4.714 4.350 -0.001 0.000 0.272 132 E C -0.520 176.077 176.600 -0.004 0.000 1.036 132 E CA -0.673 55.720 56.400 -0.012 0.000 0.864 132 E CB 0.942 30.636 29.700 -0.010 0.000 1.035 132 E HN 0.668 nan 8.360 nan 0.000 0.408 133 K N 4.061 124.453 120.400 -0.014 0.000 3.202 133 K HA 0.174 4.493 4.320 -0.001 0.000 0.206 133 K C -0.807 175.793 176.600 -0.001 0.000 1.142 133 K CA -0.226 56.060 56.287 -0.001 0.000 0.979 133 K CB 0.582 33.077 32.500 -0.009 0.000 0.863 133 K HN 0.321 nan 8.250 nan 0.000 0.479 134 K N 1.604 122.007 120.400 0.005 0.000 2.265 134 K HA 0.105 4.425 4.320 -0.001 0.000 0.267 134 K C -0.744 175.873 176.600 0.029 0.000 0.994 134 K CA -0.118 56.178 56.287 0.014 0.000 0.860 134 K CB 0.674 33.172 32.500 -0.003 0.000 1.099 134 K HN 0.140 nan 8.250 nan 0.000 0.448 135 D N 2.933 123.382 120.400 0.082 0.000 2.837 135 D HA -0.158 4.482 4.640 -0.001 0.000 0.230 135 D C 0.034 176.374 176.300 0.067 0.000 1.152 135 D CA 1.256 55.310 54.000 0.090 0.000 0.736 135 D CB -0.888 39.890 40.800 -0.037 0.000 1.084 135 D HN 0.493 nan 8.370 nan 0.000 0.429 136 L N -3.536 117.732 121.223 0.074 0.000 3.333 136 L HA 0.376 4.716 4.340 -0.001 0.000 0.299 136 L C 1.445 178.299 176.870 -0.027 0.000 1.256 136 L CA -0.372 54.447 54.840 -0.035 0.000 1.037 136 L CB -0.495 41.545 42.059 -0.031 0.000 1.423 136 L HN 0.001 nan 8.230 nan 0.000 0.605 137 L N 1.390 122.610 121.223 -0.006 0.000 2.089 137 L HA -0.149 4.191 4.340 -0.001 0.000 0.213 137 L C 2.139 179.030 176.870 0.034 0.000 1.079 137 L CA 2.762 57.566 54.840 -0.061 0.000 0.758 137 L CB -0.435 41.368 42.059 -0.427 0.000 0.891 137 L HN 0.695 nan 8.230 nan 0.000 0.433 138 T N -3.855 110.669 114.554 -0.050 0.000 3.092 138 T HA 0.608 4.957 4.350 -0.001 0.000 0.258 138 T C 0.928 175.456 174.700 -0.287 0.000 1.031 138 T CA 0.192 62.235 62.100 -0.094 0.000 0.925 138 T CB 0.080 68.799 68.868 -0.249 0.000 1.036 138 T HN 0.763 nan 8.240 nan 0.000 0.544 139 G N 2.144 110.591 108.800 -0.588 0.000 2.709 139 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.228 139 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.228 139 G C 0.820 175.290 174.900 -0.717 0.000 1.215 139 G CA 0.453 44.691 45.100 -1.437 0.000 1.003 139 G HN 0.935 nan 8.290 nan 0.000 0.584 140 T N -0.736 113.574 114.554 -0.406 0.000 3.169 140 T HA 0.498 4.848 4.350 -0.001 0.000 0.250 140 T C 0.523 175.235 174.700 0.019 0.000 1.111 140 T CA 1.528 63.550 62.100 -0.131 0.000 1.010 140 T CB -0.456 68.385 68.868 -0.044 0.000 0.984 140 T HN 1.683 nan 8.240 nan 0.000 0.537 141 Y N -0.829 119.386 120.300 -0.142 0.000 2.609 141 Y HA 0.775 5.325 4.550 -0.001 0.000 0.342 141 Y C -0.920 174.939 175.900 -0.068 0.000 1.058 141 Y CA -2.203 55.844 58.100 -0.087 0.000 1.055 141 Y CB 1.771 40.190 38.460 -0.069 0.000 1.292 141 Y HN 0.020 nan 8.280 nan 0.000 0.476 142 M N 3.755 123.201 119.600 -0.256 0.000 2.326 142 M HA 0.576 5.055 4.480 -0.001 0.000 0.306 142 M C -2.933 173.253 176.300 -0.190 0.000 1.054 142 M CA -1.987 53.083 55.300 -0.384 0.000 0.922 142 M CB 2.133 34.539 32.600 -0.323 0.000 1.632 142 M HN 0.576 nan 8.290 nan 0.000 0.436 143 P HA 0.056 nan 4.420 nan 0.000 0.269 143 P C -0.911 176.354 177.300 -0.059 0.000 1.209 143 P CA -0.099 63.022 63.100 0.034 0.000 0.776 143 P CB 0.663 32.410 31.700 0.078 0.000 0.876 144 S N 0.757 116.473 115.700 0.027 0.000 2.558 144 S HA -0.004 4.465 4.470 -0.001 0.000 0.293 144 S C 1.524 176.087 174.600 -0.061 0.000 1.292 144 S CA 0.385 58.577 58.200 -0.013 0.000 1.063 144 S CB -0.299 62.924 63.200 0.039 0.000 0.831 144 S HN 0.632 nan 8.310 nan 0.000 0.499 145 T N 1.983 116.469 114.554 -0.112 0.000 3.025 145 T HA -0.036 4.313 4.350 -0.001 0.000 0.270 145 T C 1.123 175.759 174.700 -0.107 0.000 1.126 145 T CA 0.860 62.883 62.100 -0.127 0.000 1.105 145 T CB -0.280 68.495 68.868 -0.155 0.000 0.884 145 T HN 0.670 nan 8.240 nan 0.000 0.522 146 E N 1.369 121.522 120.200 -0.077 0.000 2.333 146 E HA 0.068 4.418 4.350 -0.001 0.000 0.198 146 E C 1.900 178.445 176.600 -0.091 0.000 1.007 146 E CA 0.463 56.814 56.400 -0.081 0.000 0.845 146 E CB -0.435 29.240 29.700 -0.041 0.000 0.766 146 E HN 0.568 nan 8.360 nan 0.000 0.507 147 L N 0.518 121.729 121.223 -0.019 0.000 2.492 147 L HA 0.003 4.343 4.340 -0.001 0.000 0.223 147 L C 1.085 177.950 176.870 -0.009 0.000 1.132 147 L CA 1.121 56.000 54.840 0.066 0.000 0.850 147 L CB -0.011 42.179 42.059 0.220 0.000 0.966 147 L HN 0.060 nan 8.230 nan 0.000 0.454 148 T N -4.444 110.061 114.554 -0.082 0.000 3.633 148 T HA 0.415 4.765 4.350 -0.001 0.000 0.278 148 T C 0.967 175.509 174.700 -0.262 0.000 0.991 148 T CA 0.060 62.154 62.100 -0.011 0.000 1.036 148 T CB 0.667 69.657 68.868 0.204 0.000 1.148 148 T HN 0.242 nan 8.240 nan 0.000 0.501 149 G N 0.543 109.081 108.800 -0.438 0.000 2.168 149 G HA2 0.079 4.039 3.960 -0.001 0.000 0.257 149 G HA3 0.079 4.039 3.960 -0.001 0.000 0.257 149 G C 1.203 175.907 174.900 -0.326 0.000 0.997 149 G CA 0.532 45.307 45.100 -0.543 0.000 0.708 149 G HN 2.027 nan 8.290 nan 0.000 0.520 150 G N -2.592 106.043 108.800 -0.274 0.000 2.176 150 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.253 150 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.253 150 G C 0.262 174.916 174.900 -0.409 0.000 0.979 150 G CA 0.747 45.654 45.100 -0.321 0.000 0.641 150 G HN 1.269 nan 8.290 nan 0.000 0.530 151 Y N 0.461 120.650 120.300 -0.184 0.000 2.352 151 Y HA 0.638 5.188 4.550 -0.001 0.000 0.326 151 Y C 1.260 177.085 175.900 -0.124 0.000 1.166 151 Y CA -0.816 57.212 58.100 -0.121 0.000 1.182 151 Y CB 0.915 39.323 38.460 -0.087 0.000 1.216 151 Y HN 0.033 nan 8.280 nan 0.000 0.474 152 R N 3.272 123.802 120.500 0.051 0.000 2.248 152 R HA 0.243 4.583 4.340 -0.001 0.000 0.337 152 R C -0.623 175.713 176.300 0.061 0.000 1.085 152 R CA -0.405 55.688 56.100 -0.012 0.000 0.934 152 R CB 0.096 30.377 30.300 -0.031 0.000 1.034 152 R HN 0.455 nan 8.270 nan 0.000 0.465 153 I N 3.439 124.032 120.570 0.038 0.000 2.882 153 I HA -0.141 4.029 4.170 -0.001 0.000 0.286 153 I C 1.908 177.979 176.117 -0.076 0.000 1.139 153 I CA -0.043 61.214 61.300 -0.072 0.000 1.379 153 I CB 0.305 38.063 38.000 -0.403 0.000 1.410 153 I HN 0.576 nan 8.210 nan 0.000 0.594 154 L N 4.253 125.405 121.223 -0.117 0.000 2.034 154 L HA -0.271 4.069 4.340 -0.001 0.000 0.217 154 L C 2.357 179.180 176.870 -0.080 0.000 1.077 154 L CA 2.049 56.840 54.840 -0.081 0.000 0.769 154 L CB -0.731 41.259 42.059 -0.116 0.000 0.890 154 L HN 0.716 nan 8.230 nan 0.000 0.435 155 S N -1.725 113.831 115.700 -0.240 0.000 2.440 155 S HA -0.164 4.305 4.470 -0.001 0.000 0.238 155 S C 1.473 175.862 174.600 -0.351 0.000 1.010 155 S CA 1.316 59.339 58.200 -0.296 0.000 0.972 155 S CB -0.457 62.493 63.200 -0.417 0.000 0.774 155 S HN 0.622 nan 8.310 nan 0.000 0.501 156 Y N 0.768 120.985 120.300 -0.139 0.000 2.482 156 Y HA 0.355 4.905 4.550 -0.001 0.000 0.270 156 Y C 0.535 176.399 175.900 -0.060 0.000 1.152 156 Y CA -0.229 57.805 58.100 -0.110 0.000 1.292 156 Y CB -0.091 38.275 38.460 -0.157 0.000 1.070 156 Y HN 0.107 nan 8.280 nan 0.000 0.528 157 L N 0.772 122.052 121.223 0.094 0.000 2.326 157 L HA 0.220 4.559 4.340 -0.001 0.000 0.278 157 L C -0.122 176.746 176.870 -0.003 0.000 1.092 157 L CA -0.559 54.327 54.840 0.077 0.000 0.810 157 L CB 0.838 42.972 42.059 0.127 0.000 1.153 157 L HN 0.027 nan 8.230 nan 0.000 0.439 158 D N 3.540 123.909 120.400 -0.052 0.000 2.372 158 D HA 0.129 4.768 4.640 -0.001 0.000 0.243 158 D C -1.683 174.439 176.300 -0.297 0.000 1.121 158 D CA -1.260 52.653 54.000 -0.144 0.000 0.898 158 D CB 1.428 42.182 40.800 -0.078 0.000 1.202 158 D HN 0.237 nan 8.370 nan 0.000 0.428 159 P HA -0.133 nan 4.420 nan 0.000 0.221 159 P C 0.982 178.196 177.300 -0.143 0.000 1.145 159 P CA 0.934 63.720 63.100 -0.522 0.000 0.795 159 P CB -0.007 31.482 31.700 -0.351 0.000 0.775 160 S N -1.322 114.320 115.700 -0.095 0.000 2.469 160 S HA -0.122 4.347 4.470 -0.001 0.000 0.238 160 S C 0.756 175.352 174.600 -0.006 0.000 0.998 160 S CA 0.565 58.745 58.200 -0.033 0.000 0.957 160 S CB -0.962 62.221 63.200 -0.029 0.000 0.764 160 S HN 0.244 nan 8.310 nan 0.000 0.514 161 E N 2.494 122.693 120.200 -0.001 0.000 2.259 161 E HA 0.177 4.527 4.350 -0.001 0.000 0.281 161 E C -1.885 174.753 176.600 0.064 0.000 1.037 161 E CA -2.196 54.223 56.400 0.032 0.000 0.854 161 E CB 0.831 30.554 29.700 0.038 0.000 1.051 161 E HN 0.203 nan 8.360 nan 0.000 0.409 162 P HA -0.202 nan 4.420 nan 0.000 0.217 162 P C 0.997 178.328 177.300 0.052 0.000 1.148 162 P CA 1.084 64.213 63.100 0.049 0.000 0.828 162 P CB 0.274 31.993 31.700 0.031 0.000 0.783 163 K N -1.266 119.165 120.400 0.052 0.000 2.283 163 K HA -0.175 4.144 4.320 -0.001 0.000 0.202 163 K C 2.022 178.642 176.600 0.032 0.000 1.048 163 K CA 1.111 57.419 56.287 0.035 0.000 0.948 163 K CB -0.881 31.643 32.500 0.040 0.000 0.742 163 K HN 0.369 nan 8.250 nan 0.000 0.458 164 H N 1.197 120.255 119.070 -0.020 0.000 2.321 164 H HA -0.089 4.467 4.556 -0.001 0.000 0.300 164 H C 2.128 177.427 175.328 -0.048 0.000 1.087 164 H CA 2.194 58.221 56.048 -0.035 0.000 1.319 164 H CB 0.170 29.918 29.762 -0.023 0.000 1.379 164 H HN 0.314 nan 8.280 nan 0.000 0.501 165 E N 0.442 120.648 120.200 0.010 0.000 2.031 165 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 165 E C 2.049 178.592 176.600 -0.094 0.000 0.994 165 E CA 1.299 57.678 56.400 -0.036 0.000 0.800 165 E CB 0.038 29.768 29.700 0.050 0.000 0.752 165 E HN 0.500 nan 8.360 nan 0.000 0.447 166 K N 0.126 120.489 120.400 -0.062 0.000 2.032 166 K HA -0.146 4.174 4.320 -0.001 0.000 0.209 166 K C 2.312 178.844 176.600 -0.113 0.000 1.048 166 K CA 1.448 57.695 56.287 -0.067 0.000 0.927 166 K CB -0.149 32.325 32.500 -0.043 0.000 0.712 166 K HN 0.216 nan 8.250 nan 0.000 0.441 167 L N 0.738 121.874 121.223 -0.145 0.000 2.109 167 L HA -0.124 4.216 4.340 -0.001 0.000 0.207 167 L C 2.524 179.234 176.870 -0.266 0.000 1.086 167 L CA 1.022 55.760 54.840 -0.171 0.000 0.760 167 L CB -0.231 41.741 42.059 -0.144 0.000 0.910 167 L HN 0.122 nan 8.230 nan 0.000 0.437 168 K N 0.075 120.234 120.400 -0.403 0.000 2.097 168 K HA -0.144 4.175 4.320 -0.001 0.000 0.205 168 K C 1.961 178.165 176.600 -0.659 0.000 1.050 168 K CA 1.074 56.983 56.287 -0.631 0.000 0.938 168 K CB 0.096 32.127 32.500 -0.782 0.000 0.718 168 K HN 0.227 nan 8.250 nan 0.000 0.442 169 N N 1.029 119.547 118.700 -0.304 0.000 2.166 169 N HA -0.173 4.567 4.740 -0.001 0.000 0.186 169 N C 1.684 177.191 175.510 -0.004 0.000 1.019 169 N CA 0.804 53.823 53.050 -0.051 0.000 0.856 169 N CB -0.220 38.284 38.487 0.029 0.000 0.993 169 N HN 0.128 nan 8.380 nan 0.000 0.426 170 L N 1.225 122.403 121.223 -0.074 0.000 2.042 170 L HA -0.066 4.274 4.340 -0.001 0.000 0.210 170 L C 2.012 178.890 176.870 0.013 0.000 1.076 170 L CA 1.375 56.202 54.840 -0.021 0.000 0.749 170 L CB -0.516 41.503 42.059 -0.066 0.000 0.893 170 L HN 0.120 nan 8.230 nan 0.000 0.432 171 L N -2.077 119.074 121.223 -0.119 0.000 2.109 171 L HA -0.163 4.177 4.340 -0.001 0.000 0.207 171 L C 2.429 179.284 176.870 -0.025 0.000 1.086 171 L CA 0.658 55.415 54.840 -0.138 0.000 0.760 171 L CB -0.635 41.292 42.059 -0.220 0.000 0.910 171 L HN 0.190 nan 8.230 nan 0.000 0.437 172 F N -0.211 119.731 119.950 -0.014 0.000 2.126 172 F HA -0.263 4.264 4.527 -0.001 0.000 0.299 172 F C 2.413 178.224 175.800 0.018 0.000 1.096 172 F CA 1.062 59.063 58.000 0.001 0.000 1.255 172 F CB -1.166 37.849 39.000 0.024 0.000 0.997 172 F HN -0.011 nan 8.300 nan 0.000 0.479 173 F N 0.292 120.309 119.950 0.112 0.000 2.134 173 F HA -0.193 4.334 4.527 -0.001 0.000 0.299 173 F C 2.292 178.077 175.800 -0.024 0.000 1.097 173 F CA 1.104 59.125 58.000 0.036 0.000 1.264 173 F CB -0.589 38.419 39.000 0.014 0.000 1.001 173 F HN -0.047 nan 8.300 nan 0.000 0.479 174 L N 0.580 121.801 121.223 -0.003 0.000 2.013 174 L HA -0.228 4.112 4.340 -0.001 0.000 0.212 174 L C 2.102 178.768 176.870 -0.340 0.000 1.073 174 L CA 1.959 56.665 54.840 -0.224 0.000 0.753 174 L CB -1.051 40.825 42.059 -0.306 0.000 0.890 174 L HN 0.272 nan 8.230 nan 0.000 0.432 175 L N -0.440 120.635 121.223 -0.247 0.000 2.017 175 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 175 L C 2.706 179.543 176.870 -0.056 0.000 1.073 175 L CA 1.849 56.607 54.840 -0.136 0.000 0.745 175 L CB -0.773 41.286 42.059 -0.000 0.000 0.894 175 L HN 0.361 nan 8.230 nan 0.000 0.432 176 K N 0.430 120.772 120.400 -0.097 0.000 2.057 176 K HA -0.196 4.123 4.320 -0.001 0.000 0.207 176 K C 2.195 178.679 176.600 -0.194 0.000 1.049 176 K CA 1.898 58.116 56.287 -0.115 0.000 0.931 176 K CB -0.099 32.331 32.500 -0.117 0.000 0.714 176 K HN 0.370 nan 8.250 nan 0.000 0.440 177 S N -0.522 114.947 115.700 -0.384 0.000 2.561 177 S HA 0.020 4.489 4.470 -0.001 0.000 0.225 177 S C 1.444 175.943 174.600 -0.169 0.000 0.977 177 S CA 0.877 58.848 58.200 -0.381 0.000 0.926 177 S CB 0.247 63.031 63.200 -0.694 0.000 0.769 177 S HN 0.228 nan 8.310 nan 0.000 0.533 178 S N 1.793 117.439 115.700 -0.090 0.000 2.535 178 S HA 0.125 4.595 4.470 -0.001 0.000 0.214 178 S C 1.751 176.421 174.600 0.117 0.000 0.980 178 S CA 0.060 58.284 58.200 0.041 0.000 0.907 178 S CB -0.005 63.281 63.200 0.144 0.000 0.790 178 S HN 0.828 nan 8.310 nan 0.000 0.510 179 R N 2.695 123.243 120.500 0.081 0.000 2.103 179 R HA -0.091 4.248 4.340 -0.001 0.000 0.242 179 R C 1.166 177.524 176.300 0.097 0.000 1.142 179 R CA 2.240 58.407 56.100 0.111 0.000 0.960 179 R CB -0.785 29.545 30.300 0.050 0.000 0.858 179 R HN 0.347 nan 8.270 nan 0.000 0.439 180 N N -0.330 118.402 118.700 0.054 0.000 2.463 180 N HA 0.034 4.773 4.740 -0.001 0.000 0.181 180 N C 1.257 176.823 175.510 0.094 0.000 1.078 180 N CA 0.372 53.444 53.050 0.037 0.000 0.902 180 N CB 0.185 38.677 38.487 0.009 0.000 0.970 180 N HN 0.297 nan 8.380 nan 0.000 0.451 181 R N -0.026 120.557 120.500 0.138 0.000 2.265 181 R HA 0.240 4.580 4.340 -0.001 0.000 0.194 181 R C 1.559 178.034 176.300 0.292 0.000 0.931 181 R CA 0.105 56.311 56.100 0.176 0.000 1.032 181 R CB 0.158 30.533 30.300 0.126 0.000 0.980 181 R HN 0.227 nan 8.270 nan 0.000 0.497 182 I N 0.373 121.165 120.570 0.370 0.000 2.127 182 I HA -0.296 3.873 4.170 -0.001 0.000 0.241 182 I C 1.665 178.118 176.117 0.559 0.000 1.075 182 I CA 1.588 63.208 61.300 0.533 0.000 1.334 182 I CB -0.233 38.076 38.000 0.515 0.000 1.040 182 I HN 0.012 nan 8.210 nan 0.000 0.405 183 F N 1.174 121.239 119.950 0.192 0.000 2.075 183 F HA -0.095 4.432 4.527 -0.001 0.000 0.297 183 F C -0.161 175.756 175.800 0.194 0.000 1.113 183 F CA 1.137 59.224 58.000 0.145 0.000 1.218 183 F CB -2.483 36.562 39.000 0.074 0.000 0.984 183 F HN 0.091 nan 8.300 nan 0.000 0.472 184 P HA -0.133 nan 4.420 nan 0.000 0.217 184 P C 1.220 178.679 177.300 0.265 0.000 1.151 184 P CA 1.522 64.777 63.100 0.259 0.000 0.828 184 P CB 0.003 31.818 31.700 0.191 0.000 0.788 185 E N -0.896 119.504 120.200 0.333 0.000 2.107 185 E HA -0.093 4.256 4.350 -0.001 0.000 0.191 185 E C 1.961 178.836 176.600 0.458 0.000 0.982 185 E CA 0.572 57.193 56.400 0.367 0.000 0.809 185 E CB -0.997 28.920 29.700 0.362 0.000 0.756 185 E HN 0.277 nan 8.360 nan 0.000 0.459 186 F N 2.306 122.441 119.950 0.308 0.000 2.102 186 F HA -0.221 4.306 4.527 -0.001 0.000 0.298 186 F C 2.631 178.484 175.800 0.088 0.000 1.105 186 F CA 1.595 59.557 58.000 -0.063 0.000 1.239 186 F CB 0.045 38.806 39.000 -0.399 0.000 0.991 186 F HN -0.026 nan 8.300 nan 0.000 0.474 187 Q N 0.841 120.826 119.800 0.308 0.000 2.045 187 Q HA -0.259 4.080 4.340 -0.001 0.000 0.206 187 Q C 2.343 178.425 176.000 0.138 0.000 0.991 187 Q CA 2.112 58.044 55.803 0.215 0.000 0.851 187 Q CB -0.743 28.102 28.738 0.179 0.000 0.911 187 Q HN 0.510 nan 8.270 nan 0.000 0.418 188 A N 0.194 123.092 122.820 0.130 0.000 1.858 188 A HA -0.191 4.129 4.320 -0.001 0.000 0.216 188 A C 2.314 179.918 177.584 0.034 0.000 1.190 188 A CA 2.801 54.889 52.037 0.084 0.000 0.617 188 A CB -1.189 17.867 19.000 0.094 0.000 0.827 188 A HN 0.679 nan 8.150 nan 0.000 0.443 189 T N -3.510 111.052 114.554 0.012 0.000 2.770 189 T HA -0.149 4.200 4.350 -0.001 0.000 0.263 189 T C 1.808 176.334 174.700 -0.289 0.000 1.039 189 T CA 1.557 63.583 62.100 -0.123 0.000 1.142 189 T CB -0.613 68.189 68.868 -0.110 0.000 0.868 189 T HN 0.404 nan 8.240 nan 0.000 0.435 190 Y N 2.555 122.684 120.300 -0.285 0.000 2.314 190 Y HA 0.012 4.561 4.550 -0.001 0.000 0.293 190 Y C 3.222 179.128 175.900 0.010 0.000 1.129 190 Y CA 1.003 58.957 58.100 -0.242 0.000 1.201 190 Y CB -0.398 37.821 38.460 -0.401 0.000 0.999 190 Y HN 0.443 nan 8.280 nan 0.000 0.541 191 S N -0.177 115.616 115.700 0.156 0.000 2.382 191 S HA -0.214 4.255 4.470 -0.001 0.000 0.228 191 S C 1.702 176.354 174.600 0.087 0.000 1.027 191 S CA 1.429 59.725 58.200 0.160 0.000 0.991 191 S CB -0.465 62.791 63.200 0.094 0.000 0.823 191 S HN 0.539 nan 8.310 nan 0.000 0.469 192 E N 0.995 121.197 120.200 0.004 0.000 2.077 192 E HA -0.085 4.264 4.350 -0.001 0.000 0.193 192 E C 2.035 178.593 176.600 -0.071 0.000 0.989 192 E CA 1.157 57.537 56.400 -0.032 0.000 0.800 192 E CB -0.364 29.302 29.700 -0.056 0.000 0.746 192 E HN 0.453 nan 8.360 nan 0.000 0.452 193 L N 0.302 121.419 121.223 -0.176 0.000 1.989 193 L HA -0.186 4.153 4.340 -0.001 0.000 0.211 193 L C 1.972 178.732 176.870 -0.184 0.000 1.071 193 L CA 1.783 56.456 54.840 -0.278 0.000 0.749 193 L CB -0.521 41.220 42.059 -0.530 0.000 0.890 193 L HN 0.062 nan 8.230 nan 0.000 0.431 194 F N -0.207 119.781 119.950 0.064 0.000 2.186 194 F HA -0.193 4.334 4.527 -0.001 0.000 0.299 194 F C 2.351 178.184 175.800 0.056 0.000 1.090 194 F CA 1.345 59.398 58.000 0.088 0.000 1.307 194 F CB -0.498 38.560 39.000 0.098 0.000 1.019 194 F HN 0.264 nan 8.300 nan 0.000 0.489 195 D N -0.116 120.392 120.400 0.179 0.000 2.123 195 D HA -0.165 4.475 4.640 -0.001 0.000 0.196 195 D C 2.112 178.454 176.300 0.070 0.000 0.992 195 D CA 1.785 55.845 54.000 0.100 0.000 0.833 195 D CB -0.095 40.738 40.800 0.055 0.000 0.954 195 D HN 0.048 nan 8.370 nan 0.000 0.455 196 S N -0.608 115.115 115.700 0.039 0.000 2.383 196 S HA -0.042 4.428 4.470 -0.001 0.000 0.227 196 S C 2.074 176.698 174.600 0.041 0.000 1.026 196 S CA 0.480 58.691 58.200 0.019 0.000 0.981 196 S CB -0.211 62.977 63.200 -0.020 0.000 0.818 196 S HN 0.314 nan 8.310 nan 0.000 0.472 197 L N 1.194 122.458 121.223 0.069 0.000 2.141 197 L HA -0.081 4.259 4.340 -0.001 0.000 0.209 197 L C 2.505 179.429 176.870 0.089 0.000 1.094 197 L CA 1.103 56.008 54.840 0.108 0.000 0.763 197 L CB -0.530 41.642 42.059 0.188 0.000 0.908 197 L HN 0.321 nan 8.230 nan 0.000 0.437 198 E N 0.205 120.459 120.200 0.090 0.000 2.077 198 E HA -0.272 4.078 4.350 -0.001 0.000 0.193 198 E C 2.159 178.788 176.600 0.048 0.000 0.989 198 E CA 1.221 57.659 56.400 0.063 0.000 0.800 198 E CB -0.007 29.748 29.700 0.093 0.000 0.746 198 E HN 0.312 nan 8.360 nan 0.000 0.452 199 K N 1.135 121.563 120.400 0.047 0.000 2.026 199 K HA -0.233 4.087 4.320 -0.001 0.000 0.208 199 K C 2.158 178.779 176.600 0.035 0.000 1.048 199 K CA 1.500 57.808 56.287 0.035 0.000 0.929 199 K CB 0.002 32.519 32.500 0.028 0.000 0.713 199 K HN 0.036 nan 8.250 nan 0.000 0.439 200 E N 0.810 121.035 120.200 0.042 0.000 2.085 200 E HA -0.213 4.137 4.350 -0.001 0.000 0.194 200 E C 2.157 178.787 176.600 0.051 0.000 0.994 200 E CA 0.916 57.343 56.400 0.045 0.000 0.801 200 E CB -0.070 29.662 29.700 0.053 0.000 0.743 200 E HN 0.341 nan 8.360 nan 0.000 0.453 201 L N 0.875 122.133 121.223 0.059 0.000 2.012 201 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 201 L C 2.694 179.589 176.870 0.041 0.000 1.073 201 L CA 1.980 56.855 54.840 0.057 0.000 0.748 201 L CB -0.506 41.581 42.059 0.046 0.000 0.891 201 L HN 0.305 nan 8.230 nan 0.000 0.431 202 S N -0.658 115.062 115.700 0.033 0.000 2.399 202 S HA -0.176 4.293 4.470 -0.001 0.000 0.231 202 S C 1.876 176.492 174.600 0.026 0.000 1.022 202 S CA 0.958 59.174 58.200 0.027 0.000 0.983 202 S CB -0.491 62.724 63.200 0.024 0.000 0.803 202 S HN 0.455 nan 8.310 nan 0.000 0.480 203 L N 0.271 121.510 121.223 0.027 0.000 2.102 203 L HA 0.162 4.501 4.340 -0.001 0.000 0.202 203 L C 2.564 179.449 176.870 0.026 0.000 1.076 203 L CA 1.184 56.039 54.840 0.024 0.000 0.761 203 L CB -0.182 41.891 42.059 0.022 0.000 0.921 203 L HN 0.260 nan 8.230 nan 0.000 0.444 204 K N -1.060 119.359 120.400 0.032 0.000 2.360 204 K HA 0.226 4.546 4.320 -0.001 0.000 0.196 204 K C 1.188 177.811 176.600 0.037 0.000 1.049 204 K CA 0.609 56.916 56.287 0.033 0.000 1.049 204 K CB 0.961 33.483 32.500 0.036 0.000 0.881 204 K HN 0.322 nan 8.250 nan 0.000 0.542 205 G N 2.780 111.604 108.800 0.041 0.000 2.205 205 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.261 205 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.261 205 G C -0.055 174.880 174.900 0.059 0.000 0.980 205 G CA 1.020 46.147 45.100 0.045 0.000 0.632 205 G HN 0.401 nan 8.290 nan 0.000 0.533 206 K N -1.344 119.096 120.400 0.067 0.000 2.556 206 K HA 0.833 5.153 4.320 -0.001 0.000 0.274 206 K C -0.959 175.704 176.600 0.105 0.000 0.966 206 K CA -0.521 55.821 56.287 0.092 0.000 0.865 206 K CB 1.831 34.378 32.500 0.079 0.000 1.444 206 K HN 1.275 nan 8.250 nan 0.000 0.433 207 A N 1.459 124.373 122.820 0.156 0.000 2.335 207 A HA 0.310 4.629 4.320 -0.001 0.000 0.304 207 A C -1.406 176.285 177.584 0.179 0.000 1.118 207 A CA -0.649 51.491 52.037 0.173 0.000 0.757 207 A CB 1.302 20.440 19.000 0.231 0.000 1.188 207 A HN 0.755 nan 8.150 nan 0.000 0.460 208 D N 2.729 123.197 120.400 0.113 0.000 2.383 208 D HA 0.099 4.739 4.640 -0.001 0.000 0.245 208 D C 0.720 177.073 176.300 0.089 0.000 1.263 208 D CA -0.256 53.791 54.000 0.080 0.000 0.936 208 D CB -0.226 40.596 40.800 0.037 0.000 1.053 208 D HN 0.416 nan 8.370 nan 0.000 0.507 209 F N 3.499 123.429 119.950 -0.034 0.000 2.069 209 F HA -0.042 4.484 4.527 -0.001 0.000 0.298 209 F C 2.131 177.912 175.800 -0.032 0.000 1.113 209 F CA 2.159 60.139 58.000 -0.033 0.000 1.214 209 F CB -0.389 38.503 39.000 -0.180 0.000 0.978 209 F HN 0.404 nan 8.300 nan 0.000 0.474 210 G N -0.407 108.380 108.800 -0.022 0.000 2.469 210 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.219 210 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.219 210 G C 1.914 176.718 174.900 -0.159 0.000 1.150 210 G CA 0.789 45.826 45.100 -0.105 0.000 0.763 210 G HN 0.660 nan 8.290 nan 0.000 0.561 211 G N -0.183 108.560 108.800 -0.095 0.000 2.432 211 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.219 211 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.219 211 G C 1.953 176.791 174.900 -0.104 0.000 1.135 211 G CA 1.471 46.529 45.100 -0.070 0.000 0.767 211 G HN 0.464 nan 8.290 nan 0.000 0.550 212 S N -0.163 115.430 115.700 -0.179 0.000 2.514 212 S HA 0.022 4.491 4.470 -0.001 0.000 0.223 212 S C 2.552 176.972 174.600 -0.298 0.000 1.046 212 S CA 0.715 58.797 58.200 -0.196 0.000 0.914 212 S CB 0.210 63.307 63.200 -0.172 0.000 0.807 212 S HN 0.558 nan 8.310 nan 0.000 0.497 213 S N 1.905 117.301 115.700 -0.506 0.000 2.447 213 S HA -0.084 4.385 4.470 -0.001 0.000 0.233 213 S C 1.174 175.586 174.600 -0.314 0.000 1.006 213 S CA 0.895 58.725 58.200 -0.615 0.000 0.957 213 S CB -0.339 62.079 63.200 -1.303 0.000 0.773 213 S HN 0.265 nan 8.310 nan 0.000 0.507 214 D N 2.235 122.524 120.400 -0.185 0.000 2.117 214 D HA 0.023 4.663 4.640 -0.001 0.000 0.198 214 D C 2.174 178.650 176.300 0.293 0.000 0.982 214 D CA 1.424 55.461 54.000 0.062 0.000 0.828 214 D CB -0.958 39.943 40.800 0.169 0.000 0.967 214 D HN 0.554 nan 8.370 nan 0.000 0.464 215 G N 0.028 108.887 108.800 0.099 0.000 2.402 215 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.216 215 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.216 215 G C 1.702 176.630 174.900 0.047 0.000 1.162 215 G CA 1.400 46.548 45.100 0.079 0.000 0.777 215 G HN 0.218 nan 8.290 nan 0.000 0.539 216 T N 1.774 116.259 114.554 -0.116 0.000 2.720 216 T HA -0.048 4.302 4.350 -0.001 0.000 0.268 216 T C 2.810 177.423 174.700 -0.146 0.000 1.037 216 T CA 1.627 63.555 62.100 -0.286 0.000 1.144 216 T CB -0.400 68.080 68.868 -0.647 0.000 0.864 216 T HN 0.375 nan 8.240 nan 0.000 0.444 217 A N 0.887 123.719 122.820 0.020 0.000 1.902 217 A HA -0.039 4.280 4.320 -0.001 0.000 0.217 217 A C 2.033 179.853 177.584 0.393 0.000 1.181 217 A CA 1.392 53.586 52.037 0.262 0.000 0.623 217 A CB -0.997 18.080 19.000 0.128 0.000 0.818 217 A HN 0.471 nan 8.150 nan 0.000 0.443 218 F N 1.445 121.592 119.950 0.328 0.000 2.134 218 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 218 F C 2.069 177.886 175.800 0.028 0.000 1.097 218 F CA 1.950 60.035 58.000 0.142 0.000 1.264 218 F CB -0.200 38.726 39.000 -0.124 0.000 1.001 218 F HN 0.217 nan 8.300 nan 0.000 0.479 219 N N 0.175 118.930 118.700 0.092 0.000 2.120 219 N HA -0.232 4.508 4.740 -0.001 0.000 0.188 219 N C 1.853 177.347 175.510 -0.027 0.000 1.024 219 N CA 1.582 54.632 53.050 -0.001 0.000 0.852 219 N CB -1.107 37.392 38.487 0.020 0.000 1.003 219 N HN 0.404 nan 8.380 nan 0.000 0.424 220 F N 1.945 121.841 119.950 -0.090 0.000 2.095 220 F HA -0.090 4.436 4.527 -0.001 0.000 0.298 220 F C 2.003 177.733 175.800 -0.116 0.000 1.104 220 F CA 1.197 59.174 58.000 -0.038 0.000 1.232 220 F CB -0.615 38.440 39.000 0.091 0.000 0.987 220 F HN -0.062 nan 8.300 nan 0.000 0.475 221 L N 0.104 120.947 121.223 -0.633 0.000 2.046 221 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 221 L C 2.847 179.281 176.870 -0.728 0.000 1.077 221 L CA 1.210 55.455 54.840 -0.992 0.000 0.747 221 L CB -1.319 40.356 42.059 -0.640 0.000 0.896 221 L HN 0.288 nan 8.230 nan 0.000 0.432 222 A N 0.209 122.736 122.820 -0.489 0.000 1.933 222 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 222 A C 2.389 179.935 177.584 -0.065 0.000 1.175 222 A CA 1.449 53.398 52.037 -0.146 0.000 0.628 222 A CB -0.395 18.516 19.000 -0.149 0.000 0.814 222 A HN 0.325 nan 8.150 nan 0.000 0.444 223 R N -0.626 119.793 120.500 -0.135 0.000 2.073 223 R HA 0.058 4.398 4.340 -0.001 0.000 0.229 223 R C 2.479 178.725 176.300 -0.090 0.000 1.120 223 R CA 1.117 57.185 56.100 -0.053 0.000 0.967 223 R CB -0.378 29.928 30.300 0.011 0.000 0.862 223 R HN 0.487 nan 8.270 nan 0.000 0.436 224 A N 0.646 123.309 122.820 -0.263 0.000 1.872 224 A HA -0.090 4.230 4.320 -0.001 0.000 0.214 224 A C 1.736 179.260 177.584 -0.101 0.000 1.187 224 A CA 1.043 52.959 52.037 -0.201 0.000 0.614 224 A CB -0.374 18.364 19.000 -0.436 0.000 0.826 224 A HN 0.144 nan 8.150 nan 0.000 0.442 225 F N -1.889 117.787 119.950 -0.456 0.000 2.234 225 F HA 0.050 4.577 4.527 -0.001 0.000 0.296 225 F C 1.414 176.762 175.800 -0.752 0.000 1.089 225 F CA 0.516 58.071 58.000 -0.741 0.000 1.343 225 F CB -0.747 37.489 39.000 -1.274 0.000 1.040 225 F HN 0.340 nan 8.300 nan 0.000 0.498 226 Y N -1.391 118.968 120.300 0.098 0.000 2.527 226 Y HA 0.446 4.996 4.550 -0.001 0.000 0.247 226 Y C 1.708 177.589 175.900 -0.032 0.000 1.138 226 Y CA -0.459 57.643 58.100 0.003 0.000 1.228 226 Y CB -0.153 38.261 38.460 -0.077 0.000 1.252 226 Y HN 0.062 nan 8.280 nan 0.000 0.531 227 G N 1.386 110.228 108.800 0.069 0.000 2.283 227 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.280 227 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.280 227 G C -0.040 174.887 174.900 0.044 0.000 1.029 227 G CA 0.947 46.075 45.100 0.048 0.000 0.840 227 G HN 0.275 nan 8.290 nan 0.000 0.505 228 T N 0.102 114.691 114.554 0.059 0.000 2.841 228 T HA 0.439 4.789 4.350 -0.001 0.000 0.285 228 T C -0.356 174.402 174.700 0.097 0.000 0.991 228 T CA -0.690 61.442 62.100 0.053 0.000 0.966 228 T CB 1.490 70.346 68.868 -0.021 0.000 0.962 228 T HN 0.251 nan 8.240 nan 0.000 0.438 229 N N 3.755 122.505 118.700 0.084 0.000 2.420 229 N HA 0.284 5.024 4.740 -0.001 0.000 0.249 229 N C -1.886 173.696 175.510 0.119 0.000 1.033 229 N CA -2.245 50.852 53.050 0.080 0.000 0.944 229 N CB 1.652 40.168 38.487 0.049 0.000 1.113 229 N HN 0.157 nan 8.380 nan 0.000 0.502 230 P HA -0.086 nan 4.420 nan 0.000 0.219 230 P C 0.719 178.039 177.300 0.033 0.000 1.146 230 P CA 0.979 64.127 63.100 0.081 0.000 0.808 230 P CB 0.229 31.899 31.700 -0.049 0.000 0.779 231 A N -0.152 122.681 122.820 0.022 0.000 2.070 231 A HA -0.179 4.141 4.320 -0.001 0.000 0.220 231 A C 1.659 179.252 177.584 0.015 0.000 1.159 231 A CA 1.657 53.696 52.037 0.004 0.000 0.656 231 A CB -1.060 17.940 19.000 -0.000 0.000 0.800 231 A HN 0.103 nan 8.150 nan 0.000 0.453 232 D N -0.310 120.111 120.400 0.035 0.000 2.340 232 D HA 0.049 4.689 4.640 -0.001 0.000 0.220 232 D C 0.965 177.288 176.300 0.039 0.000 1.039 232 D CA 1.120 55.139 54.000 0.031 0.000 0.866 232 D CB 0.056 40.875 40.800 0.031 0.000 0.913 232 D HN 0.614 nan 8.370 nan 0.000 0.523 233 T N -3.344 111.246 114.554 0.060 0.000 2.910 233 T HA 0.341 4.690 4.350 -0.001 0.000 0.287 233 T C 1.062 175.785 174.700 0.038 0.000 1.050 233 T CA -0.756 61.391 62.100 0.077 0.000 1.011 233 T CB 2.172 71.167 68.868 0.212 0.000 1.195 233 T HN -0.327 nan 8.240 nan 0.000 0.540 234 K N -0.180 120.243 120.400 0.037 0.000 2.280 234 K HA 0.113 4.432 4.320 -0.001 0.000 0.202 234 K C 1.916 178.498 176.600 -0.029 0.000 1.047 234 K CA 0.726 57.016 56.287 0.005 0.000 0.942 234 K CB -0.375 32.130 32.500 0.008 0.000 0.739 234 K HN 0.437 nan 8.250 nan 0.000 0.457 235 L N 0.724 121.921 121.223 -0.044 0.000 2.217 235 L HA -0.165 4.175 4.340 -0.001 0.000 0.211 235 L C 0.865 177.637 176.870 -0.164 0.000 1.107 235 L CA 1.061 55.801 54.840 -0.166 0.000 0.783 235 L CB -0.234 41.601 42.059 -0.373 0.000 0.919 235 L HN 0.281 nan 8.230 nan 0.000 0.442 236 K N -1.055 119.284 120.400 -0.101 0.000 1.673 236 K HA -0.346 3.974 4.320 -0.001 0.000 0.127 236 K C 0.848 177.382 176.600 -0.111 0.000 1.035 236 K CA 1.621 57.860 56.287 -0.081 0.000 0.314 236 K CB -1.291 31.170 32.500 -0.066 0.000 0.670 236 K HN 0.301 nan 8.250 nan 0.000 0.842 237 A N 0.968 123.723 122.820 -0.110 0.000 2.535 237 A HA 0.147 4.467 4.320 -0.001 0.000 0.273 237 A C 0.506 177.992 177.584 -0.164 0.000 1.267 237 A CA 0.159 52.125 52.037 -0.118 0.000 0.940 237 A CB 0.211 19.166 19.000 -0.076 0.000 1.101 237 A HN 0.450 nan 8.150 nan 0.000 0.521 238 D N 0.435 120.713 120.400 -0.203 0.000 2.347 238 D HA 0.089 4.728 4.640 -0.001 0.000 0.213 238 D C 2.038 178.138 176.300 -0.333 0.000 0.985 238 D CA 0.986 54.857 54.000 -0.215 0.000 0.879 238 D CB 0.037 40.730 40.800 -0.177 0.000 0.919 238 D HN 0.435 nan 8.370 nan 0.000 0.526 239 A N 1.916 124.416 122.820 -0.533 0.000 1.873 239 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 239 A C -0.137 176.986 177.584 -0.769 0.000 1.193 239 A CA 1.412 52.915 52.037 -0.890 0.000 0.629 239 A CB -1.523 16.364 19.000 -1.855 0.000 0.826 239 A HN 0.184 nan 8.150 nan 0.000 0.447 240 P HA -0.117 nan 4.420 nan 0.000 0.215 240 P C 1.726 178.924 177.300 -0.169 0.000 1.153 240 P CA 1.801 64.694 63.100 -0.346 0.000 0.853 240 P CB -0.366 31.364 31.700 0.050 0.000 0.788 241 G N -0.492 108.234 108.800 -0.123 0.000 2.408 241 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.217 241 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.217 241 G C 1.479 176.353 174.900 -0.042 0.000 1.150 241 G CA 0.509 45.584 45.100 -0.041 0.000 0.776 241 G HN 0.213 nan 8.290 nan 0.000 0.542 242 L N 0.017 121.161 121.223 -0.132 0.000 2.017 242 L HA -0.012 4.327 4.340 -0.001 0.000 0.208 242 L C 2.856 179.718 176.870 -0.013 0.000 1.073 242 L CA 0.815 55.598 54.840 -0.095 0.000 0.745 242 L CB -0.412 41.532 42.059 -0.192 0.000 0.894 242 L HN 0.178 nan 8.230 nan 0.000 0.432 243 I N -0.601 119.880 120.570 -0.149 0.000 2.226 243 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 243 I C 2.543 178.801 176.117 0.235 0.000 1.100 243 I CA 1.461 62.766 61.300 0.008 0.000 1.374 243 I CB -0.601 37.129 38.000 -0.452 0.000 1.057 243 I HN 0.245 nan 8.210 nan 0.000 0.413 244 T N 0.560 115.217 114.554 0.173 0.000 2.684 244 T HA -0.257 4.093 4.350 -0.001 0.000 0.267 244 T C 1.943 176.802 174.700 0.265 0.000 1.036 244 T CA 1.626 63.889 62.100 0.270 0.000 1.148 244 T CB -0.212 68.801 68.868 0.241 0.000 0.863 244 T HN 0.301 nan 8.240 nan 0.000 0.436 245 K N -0.528 120.021 120.400 0.248 0.000 2.026 245 K HA -0.170 4.150 4.320 -0.001 0.000 0.208 245 K C 2.189 179.052 176.600 0.439 0.000 1.048 245 K CA 1.535 58.009 56.287 0.311 0.000 0.929 245 K CB -0.296 32.340 32.500 0.226 0.000 0.713 245 K HN 0.453 nan 8.250 nan 0.000 0.439 246 W N 1.117 122.534 121.300 0.195 0.000 2.355 246 W HA -0.218 4.441 4.660 -0.001 0.000 0.309 246 W C 1.571 178.302 176.519 0.354 0.000 1.206 246 W CA 1.409 58.898 57.345 0.240 0.000 1.284 246 W CB -0.539 29.058 29.460 0.228 0.000 1.145 246 W HN -0.143 nan 8.180 nan 0.000 0.502 247 V N 1.424 121.441 119.914 0.172 0.000 2.392 247 V HA -0.335 3.785 4.120 -0.001 0.000 0.249 247 V C 2.404 178.564 176.094 0.110 0.000 1.059 247 V CA 2.055 64.342 62.300 -0.021 0.000 1.051 247 V CB -1.034 30.818 31.823 0.049 0.000 0.658 247 V HN 0.263 nan 8.190 nan 0.000 0.455 248 L N -1.655 119.703 121.223 0.224 0.000 2.131 248 L HA -0.144 4.195 4.340 -0.001 0.000 0.210 248 L C 2.336 179.376 176.870 0.284 0.000 1.092 248 L CA 1.445 56.426 54.840 0.235 0.000 0.759 248 L CB -0.518 41.669 42.059 0.214 0.000 0.903 248 L HN 0.253 nan 8.230 nan 0.000 0.435 249 F N 0.148 120.200 119.950 0.169 0.000 2.293 249 F HA -0.150 4.377 4.527 -0.001 0.000 0.300 249 F C 2.420 178.351 175.800 0.218 0.000 1.086 249 F CA 1.094 59.231 58.000 0.229 0.000 1.375 249 F CB -0.414 38.691 39.000 0.176 0.000 1.045 249 F HN 0.166 nan 8.300 nan 0.000 0.516 250 N N -0.150 118.691 118.700 0.235 0.000 2.207 250 N HA -0.001 4.739 4.740 -0.001 0.000 0.182 250 N C 1.610 177.262 175.510 0.236 0.000 1.020 250 N CA 1.083 54.242 53.050 0.183 0.000 0.858 250 N CB -0.016 38.523 38.487 0.086 0.000 0.991 250 N HN 0.285 nan 8.380 nan 0.000 0.427 251 L N 0.494 121.843 121.223 0.211 0.000 2.693 251 L HA 0.118 4.457 4.340 -0.001 0.000 0.235 251 L C 1.799 178.749 176.870 0.133 0.000 1.127 251 L CA 0.005 54.978 54.840 0.222 0.000 0.914 251 L CB -0.282 41.909 42.059 0.220 0.000 1.193 251 L HN 0.197 nan 8.230 nan 0.000 0.502 252 H N -0.164 118.975 119.070 0.116 0.000 2.431 252 H HA -0.119 4.437 4.556 -0.000 0.000 0.297 252 H C -1.025 174.358 175.328 0.092 0.000 1.115 252 H CA 1.269 57.352 56.048 0.057 0.000 1.277 252 H CB -1.923 27.808 29.762 -0.050 0.000 1.372 252 H HN 0.163 nan 8.280 nan 0.000 0.516 253 P HA -0.056 nan 4.420 nan 0.000 0.228 253 P C 0.736 178.058 177.300 0.036 0.000 1.151 253 P CA 1.099 64.090 63.100 -0.182 0.000 0.770 253 P CB 0.077 31.364 31.700 -0.689 0.000 0.786 254 L N -2.616 118.704 121.223 0.162 0.000 2.693 254 L HA 0.237 4.576 4.340 -0.001 0.000 0.235 254 L C 0.588 177.754 176.870 0.494 0.000 1.127 254 L CA -0.002 55.041 54.840 0.337 0.000 0.914 254 L CB 0.075 42.324 42.059 0.317 0.000 1.193 254 L HN -0.085 nan 8.230 nan 0.000 0.502 255 L N -1.185 120.253 121.223 0.358 0.000 2.341 255 L HA 0.526 4.866 4.340 -0.001 0.000 0.267 255 L C -0.218 176.743 176.870 0.152 0.000 1.009 255 L CA -0.365 54.656 54.840 0.302 0.000 0.819 255 L CB 2.257 44.442 42.059 0.210 0.000 1.323 255 L HN -0.179 nan 8.230 nan 0.000 0.425 256 S N 1.491 117.270 115.700 0.131 0.000 2.536 256 S HA 0.736 5.206 4.470 -0.001 0.000 0.298 256 S C -0.248 174.394 174.600 0.069 0.000 1.083 256 S CA -0.707 57.514 58.200 0.034 0.000 0.995 256 S CB 1.010 64.224 63.200 0.025 0.000 1.058 256 S HN 0.408 nan 8.310 nan 0.000 0.488 257 I N 2.322 122.916 120.570 0.041 0.000 4.393 257 I HA 0.446 4.615 4.170 -0.001 0.000 0.229 257 I C 1.975 178.125 176.117 0.056 0.000 1.468 257 I CA -0.617 60.710 61.300 0.045 0.000 1.183 257 I CB -0.504 37.508 38.000 0.021 0.000 1.583 257 I HN 0.819 nan 8.210 nan 0.000 0.614 258 G N 0.797 109.622 108.800 0.041 0.000 2.848 258 G HA2 0.226 4.186 3.960 -0.001 0.000 0.208 258 G HA3 0.226 4.186 3.960 -0.001 0.000 0.208 258 G C 0.567 175.486 174.900 0.031 0.000 1.152 258 G CA -0.049 45.075 45.100 0.041 0.000 0.789 258 G HN 0.240 nan 8.290 nan 0.000 0.531 259 L N 0.698 121.935 121.223 0.023 0.000 2.399 259 L HA 0.326 4.666 4.340 -0.001 0.000 0.266 259 L C -1.993 174.864 176.870 -0.023 0.000 1.114 259 L CA -2.041 52.793 54.840 -0.009 0.000 0.804 259 L CB 1.162 43.200 42.059 -0.035 0.000 1.146 259 L HN -0.111 nan 8.230 nan 0.000 0.451 260 P HA 0.097 nan 4.420 nan 0.000 0.272 260 P C 0.236 177.385 177.300 -0.252 0.000 1.223 260 P CA -0.360 62.647 63.100 -0.154 0.000 0.784 260 P CB 0.598 32.218 31.700 -0.134 0.000 0.923 261 R N 1.944 122.146 120.500 -0.496 0.000 2.119 261 R HA -0.189 4.151 4.340 -0.001 0.000 0.246 261 R C 1.614 177.707 176.300 -0.344 0.000 1.146 261 R CA 2.403 58.078 56.100 -0.708 0.000 0.962 261 R CB -0.842 28.859 30.300 -0.997 0.000 0.863 261 R HN 0.449 nan 8.270 nan 0.000 0.442 262 V N -1.991 117.767 119.914 -0.260 0.000 2.759 262 V HA -0.099 4.020 4.120 -0.001 0.000 0.256 262 V C 1.940 177.978 176.094 -0.092 0.000 1.080 262 V CA 1.452 63.665 62.300 -0.146 0.000 1.101 262 V CB -0.444 31.306 31.823 -0.121 0.000 0.698 262 V HN 0.259 nan 8.190 nan 0.000 0.477 263 I N -0.069 120.438 120.570 -0.106 0.000 2.512 263 I HA -0.015 4.155 4.170 -0.001 0.000 0.247 263 I C 2.793 178.852 176.117 -0.097 0.000 1.094 263 I CA 1.093 62.343 61.300 -0.083 0.000 1.427 263 I CB -0.347 37.606 38.000 -0.078 0.000 1.149 263 I HN 0.205 nan 8.210 nan 0.000 0.438 264 E N 0.913 121.036 120.200 -0.129 0.000 2.077 264 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 264 E C 2.072 178.531 176.600 -0.235 0.000 0.989 264 E CA 1.003 57.275 56.400 -0.213 0.000 0.800 264 E CB 0.020 29.607 29.700 -0.189 0.000 0.746 264 E HN 0.373 nan 8.360 nan 0.000 0.452 265 E N 0.025 120.197 120.200 -0.047 0.000 2.023 265 E HA -0.162 4.187 4.350 -0.001 0.000 0.196 265 E C -0.560 176.102 176.600 0.102 0.000 1.003 265 E CA 1.342 57.818 56.400 0.126 0.000 0.809 265 E CB -1.357 28.484 29.700 0.235 0.000 0.755 265 E HN 0.341 nan 8.360 nan 0.000 0.449 266 P HA -0.100 nan 4.420 nan 0.000 0.221 266 P C 1.770 179.132 177.300 0.104 0.000 1.150 266 P CA 0.885 64.059 63.100 0.125 0.000 0.800 266 P CB 0.058 31.820 31.700 0.103 0.000 0.787 267 L N 0.176 121.397 121.223 -0.004 0.000 2.127 267 L HA 0.114 4.453 4.340 -0.001 0.000 0.203 267 L C 2.159 178.960 176.870 -0.114 0.000 1.080 267 L CA 1.464 56.270 54.840 -0.058 0.000 0.768 267 L CB -0.574 41.423 42.059 -0.103 0.000 0.924 267 L HN -0.092 nan 8.230 nan 0.000 0.444 268 I N -6.399 114.075 120.570 -0.161 0.000 4.439 268 I HA 0.252 4.422 4.170 -0.001 0.000 0.331 268 I C 0.999 177.206 176.117 0.150 0.000 1.345 268 I CA -0.060 61.171 61.300 -0.115 0.000 1.193 268 I CB -0.063 37.814 38.000 -0.205 0.000 1.221 268 I HN -0.015 nan 8.210 nan 0.000 0.429 269 H N 0.641 119.749 119.070 0.064 0.000 2.755 269 H HA 0.380 4.935 4.556 -0.000 0.000 0.273 269 H C 1.226 176.560 175.328 0.010 0.000 1.055 269 H CA 0.467 56.531 56.048 0.027 0.000 1.191 269 H CB 0.624 30.394 29.762 0.012 0.000 1.536 269 H HN 0.270 nan 8.280 nan 0.000 0.529 270 T N -0.747 113.891 114.554 0.140 0.000 3.056 270 T HA 0.206 4.555 4.350 -0.001 0.000 0.243 270 T C 0.024 174.603 174.700 -0.203 0.000 0.995 270 T CA 0.384 62.454 62.100 -0.050 0.000 1.091 270 T CB 0.600 69.456 68.868 -0.020 0.000 0.990 270 T HN -0.070 nan 8.240 nan 0.000 0.464 271 F N 0.883 120.936 119.950 0.172 0.000 2.611 271 F HA 0.572 5.099 4.527 -0.001 0.000 0.324 271 F C 0.211 176.109 175.800 0.163 0.000 1.061 271 F CA -1.235 56.854 58.000 0.148 0.000 0.954 271 F CB 1.464 40.518 39.000 0.089 0.000 1.301 271 F HN -0.241 nan 8.300 nan 0.000 0.482 272 S N 1.885 117.805 115.700 0.366 0.000 2.549 272 S HA 0.364 4.834 4.470 -0.001 0.000 0.279 272 S C -0.195 174.543 174.600 0.230 0.000 1.321 272 S CA -0.639 57.764 58.200 0.337 0.000 1.054 272 S CB 0.198 63.544 63.200 0.242 0.000 0.899 272 S HN 0.339 nan 8.310 nan 0.000 0.497 273 L N 5.100 126.407 121.223 0.141 0.000 2.453 273 L HA 0.218 4.557 4.340 -0.001 0.000 0.272 273 L C -1.806 175.159 176.870 0.158 0.000 1.182 273 L CA -1.632 53.138 54.840 -0.117 0.000 0.858 273 L CB -0.099 41.538 42.059 -0.702 0.000 1.120 273 L HN 0.378 nan 8.230 nan 0.000 0.474 274 P HA 0.134 nan 4.420 nan 0.000 0.271 274 P C -2.293 175.210 177.300 0.339 0.000 1.233 274 P CA -1.498 61.732 63.100 0.218 0.000 0.764 274 P CB 0.617 32.396 31.700 0.132 0.000 0.825 275 P HA -0.198 nan 4.420 nan 0.000 0.218 275 P C 1.476 178.803 177.300 0.045 0.000 1.146 275 P CA 1.679 64.887 63.100 0.179 0.000 0.813 275 P CB -0.261 31.508 31.700 0.114 0.000 0.778 276 A N -0.414 122.440 122.820 0.056 0.000 1.986 276 A HA -0.187 4.133 4.320 -0.001 0.000 0.220 276 A C 2.038 179.615 177.584 -0.013 0.000 1.171 276 A CA 1.408 53.454 52.037 0.015 0.000 0.640 276 A CB -1.628 17.387 19.000 0.025 0.000 0.811 276 A HN 0.186 nan 8.150 nan 0.000 0.451 277 L N -1.201 120.028 121.223 0.009 0.000 2.465 277 L HA -0.016 4.324 4.340 -0.001 0.000 0.224 277 L C 1.840 178.560 176.870 -0.250 0.000 1.145 277 L CA 0.519 55.345 54.840 -0.022 0.000 0.834 277 L CB -0.048 42.131 42.059 0.201 0.000 0.944 277 L HN 0.307 nan 8.230 nan 0.000 0.451 278 V N -1.391 118.260 119.914 -0.439 0.000 3.477 278 V HA 0.064 4.184 4.120 -0.001 0.000 0.297 278 V C 1.991 178.023 176.094 -0.103 0.000 1.433 278 V CA 0.154 62.209 62.300 -0.409 0.000 1.052 278 V CB 0.196 31.535 31.823 -0.807 0.000 0.895 278 V HN 0.174 nan 8.190 nan 0.000 0.438 279 K N 1.503 121.865 120.400 -0.064 0.000 2.032 279 K HA -0.127 4.193 4.320 -0.001 0.000 0.209 279 K C 2.371 179.007 176.600 0.060 0.000 1.048 279 K CA 2.073 58.368 56.287 0.013 0.000 0.927 279 K CB -0.510 31.987 32.500 -0.006 0.000 0.712 279 K HN 0.701 nan 8.250 nan 0.000 0.441 280 S N 0.657 116.369 115.700 0.020 0.000 2.383 280 S HA -0.125 4.344 4.470 -0.001 0.000 0.227 280 S C 1.549 176.162 174.600 0.021 0.000 1.026 280 S CA 1.277 59.490 58.200 0.022 0.000 0.981 280 S CB -0.209 62.993 63.200 0.005 0.000 0.818 280 S HN 0.173 nan 8.310 nan 0.000 0.472 281 D N 0.478 120.886 120.400 0.013 0.000 2.117 281 D HA -0.053 4.587 4.640 -0.001 0.000 0.198 281 D C 1.633 177.930 176.300 -0.005 0.000 0.982 281 D CA 1.226 55.224 54.000 -0.003 0.000 0.828 281 D CB -0.626 40.176 40.800 0.002 0.000 0.967 281 D HN 0.571 nan 8.370 nan 0.000 0.464 282 Y N 1.372 121.614 120.300 -0.096 0.000 2.165 282 Y HA -0.282 4.267 4.550 -0.001 0.000 0.286 282 Y C 2.428 178.295 175.900 -0.055 0.000 1.155 282 Y CA 1.841 59.843 58.100 -0.162 0.000 1.164 282 Y CB -0.140 38.221 38.460 -0.165 0.000 0.978 282 Y HN -0.121 nan 8.280 nan 0.000 0.513 283 Q N 0.702 120.566 119.800 0.107 0.000 2.135 283 Q HA -0.201 4.139 4.340 -0.001 0.000 0.204 283 Q C 2.186 178.204 176.000 0.031 0.000 0.981 283 Q CA 1.947 57.799 55.803 0.082 0.000 0.856 283 Q CB -0.224 28.560 28.738 0.078 0.000 0.902 283 Q HN 0.454 nan 8.270 nan 0.000 0.425 284 R N -0.543 119.946 120.500 -0.018 0.000 2.081 284 R HA -0.099 4.240 4.340 -0.001 0.000 0.235 284 R C 2.392 178.665 176.300 -0.044 0.000 1.131 284 R CA 1.563 57.643 56.100 -0.033 0.000 0.960 284 R CB -0.477 29.784 30.300 -0.067 0.000 0.856 284 R HN 0.312 nan 8.270 nan 0.000 0.436 285 L N -0.750 120.397 121.223 -0.126 0.000 2.017 285 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 285 L C 2.447 179.356 176.870 0.066 0.000 1.073 285 L CA 1.379 56.172 54.840 -0.078 0.000 0.745 285 L CB -0.634 41.263 42.059 -0.269 0.000 0.894 285 L HN 0.172 nan 8.230 nan 0.000 0.432 286 Y N 0.995 121.137 120.300 -0.264 0.000 2.128 286 Y HA -0.348 4.202 4.550 -0.001 0.000 0.284 286 Y C 2.713 178.579 175.900 -0.057 0.000 1.154 286 Y CA 2.174 60.153 58.100 -0.203 0.000 1.149 286 Y CB -0.152 38.160 38.460 -0.247 0.000 0.976 286 Y HN 0.217 nan 8.280 nan 0.000 0.505 287 E N -0.617 119.636 120.200 0.089 0.000 2.070 287 E HA -0.309 4.041 4.350 -0.001 0.000 0.197 287 E C 2.176 178.719 176.600 -0.094 0.000 1.004 287 E CA 1.602 58.009 56.400 0.012 0.000 0.805 287 E CB -0.601 29.134 29.700 0.058 0.000 0.744 287 E HN 0.537 nan 8.360 nan 0.000 0.451 288 F N 0.265 120.103 119.950 -0.188 0.000 2.095 288 F HA -0.220 4.307 4.527 -0.001 0.000 0.298 288 F C 1.786 177.320 175.800 -0.443 0.000 1.104 288 F CA 1.714 59.538 58.000 -0.295 0.000 1.232 288 F CB -0.459 38.342 39.000 -0.331 0.000 0.987 288 F HN 0.029 nan 8.300 nan 0.000 0.475 289 F N -0.286 119.456 119.950 -0.347 0.000 2.146 289 F HA -0.153 4.374 4.527 -0.001 0.000 0.298 289 F C 2.212 177.631 175.800 -0.634 0.000 1.096 289 F CA 1.283 58.938 58.000 -0.574 0.000 1.275 289 F CB -1.065 37.678 39.000 -0.428 0.000 1.008 289 F HN 0.048 nan 8.300 nan 0.000 0.480 290 L N 0.505 121.445 121.223 -0.473 0.000 2.012 290 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 290 L C 2.037 178.707 176.870 -0.334 0.000 1.073 290 L CA 1.973 56.548 54.840 -0.440 0.000 0.748 290 L CB -0.709 41.070 42.059 -0.467 0.000 0.891 290 L HN 0.159 nan 8.230 nan 0.000 0.431 291 E N -1.514 118.475 120.200 -0.352 0.000 2.285 291 E HA -0.068 4.282 4.350 -0.001 0.000 0.194 291 E C 1.881 178.264 176.600 -0.363 0.000 0.997 291 E CA 0.969 57.191 56.400 -0.298 0.000 0.845 291 E CB 0.086 29.640 29.700 -0.244 0.000 0.782 291 E HN 0.474 nan 8.360 nan 0.000 0.491 292 S N 0.188 115.548 115.700 -0.567 0.000 2.503 292 S HA 0.144 4.614 4.470 -0.001 0.000 0.215 292 S C 1.505 175.878 174.600 -0.379 0.000 1.003 292 S CA 0.203 58.054 58.200 -0.582 0.000 0.910 292 S CB 0.800 63.351 63.200 -1.082 0.000 0.790 292 S HN 0.219 nan 8.310 nan 0.000 0.514 293 A N 1.450 124.046 122.820 -0.374 0.000 2.411 293 A HA 0.562 4.881 4.320 -0.001 0.000 0.251 293 A C 1.832 179.391 177.584 -0.041 0.000 1.317 293 A CA 0.336 52.268 52.037 -0.176 0.000 0.904 293 A CB -0.876 17.983 19.000 -0.234 0.000 0.993 293 A HN 0.405 nan 8.150 nan 0.000 0.504 294 G N 0.579 109.344 108.800 -0.059 0.000 2.553 294 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.218 294 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.218 294 G C 1.370 176.281 174.900 0.019 0.000 1.195 294 G CA 1.270 46.351 45.100 -0.031 0.000 0.779 294 G HN 0.656 nan 8.290 nan 0.000 0.577 295 E N -0.184 120.054 120.200 0.062 0.000 2.085 295 E HA -0.142 4.207 4.350 -0.001 0.000 0.194 295 E C 2.522 179.221 176.600 0.166 0.000 0.994 295 E CA 0.994 57.460 56.400 0.110 0.000 0.801 295 E CB -0.100 29.677 29.700 0.129 0.000 0.743 295 E HN 0.371 nan 8.360 nan 0.000 0.453 296 I N 1.016 121.699 120.570 0.188 0.000 2.394 296 I HA -0.219 3.951 4.170 -0.001 0.000 0.251 296 I C 2.347 178.498 176.117 0.057 0.000 1.136 296 I CA 0.987 62.416 61.300 0.215 0.000 1.425 296 I CB -1.025 37.117 38.000 0.236 0.000 1.079 296 I HN 0.273 nan 8.210 nan 0.000 0.425 297 L N -0.115 121.119 121.223 0.018 0.000 2.201 297 L HA -0.132 4.207 4.340 -0.001 0.000 0.212 297 L C 2.575 179.413 176.870 -0.054 0.000 1.105 297 L CA 0.512 55.332 54.840 -0.035 0.000 0.775 297 L CB -0.470 41.558 42.059 -0.052 0.000 0.913 297 L HN 0.031 nan 8.230 nan 0.000 0.440 298 V N -0.154 119.733 119.914 -0.045 0.000 2.358 298 V HA -0.261 3.858 4.120 -0.001 0.000 0.246 298 V C 2.494 178.502 176.094 -0.143 0.000 1.047 298 V CA 1.880 64.139 62.300 -0.068 0.000 1.035 298 V CB -0.341 31.460 31.823 -0.035 0.000 0.658 298 V HN 0.416 nan 8.190 nan 0.000 0.452 299 E N 0.827 120.881 120.200 -0.243 0.000 2.077 299 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 299 E C 2.140 178.584 176.600 -0.261 0.000 0.989 299 E CA 1.568 57.704 56.400 -0.441 0.000 0.800 299 E CB -0.483 28.617 29.700 -0.999 0.000 0.746 299 E HN 0.504 nan 8.360 nan 0.000 0.452 300 A N 0.970 123.690 122.820 -0.166 0.000 1.883 300 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 300 A C 1.901 179.429 177.584 -0.093 0.000 1.186 300 A CA 2.032 54.002 52.037 -0.111 0.000 0.624 300 A CB -0.891 18.061 19.000 -0.081 0.000 0.822 300 A HN 0.309 nan 8.150 nan 0.000 0.444 301 D N -0.144 120.205 120.400 -0.086 0.000 2.116 301 D HA -0.167 4.473 4.640 -0.001 0.000 0.193 301 D C 1.902 178.160 176.300 -0.070 0.000 0.998 301 D CA 1.729 55.690 54.000 -0.065 0.000 0.836 301 D CB -0.330 40.436 40.800 -0.057 0.000 0.951 301 D HN 0.546 nan 8.370 nan 0.000 0.449 302 K N -0.013 120.329 120.400 -0.097 0.000 2.148 302 K HA 0.017 4.337 4.320 -0.001 0.000 0.204 302 K C 2.086 178.637 176.600 -0.081 0.000 1.050 302 K CA 0.418 56.649 56.287 -0.092 0.000 0.942 302 K CB -0.033 32.392 32.500 -0.125 0.000 0.724 302 K HN 0.148 nan 8.250 nan 0.000 0.446 303 L N -0.155 121.012 121.223 -0.094 0.000 2.552 303 L HA 0.049 4.389 4.340 -0.001 0.000 0.227 303 L C 0.993 177.834 176.870 -0.049 0.000 1.146 303 L CA 0.416 55.212 54.840 -0.073 0.000 0.858 303 L CB -0.147 41.859 42.059 -0.088 0.000 0.969 303 L HN 0.462 nan 8.230 nan 0.000 0.451 304 G N 0.885 109.659 108.800 -0.044 0.000 2.137 304 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.237 304 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.237 304 G C 0.087 174.975 174.900 -0.021 0.000 1.002 304 G CA -0.139 44.945 45.100 -0.026 0.000 0.702 304 G HN 0.298 nan 8.290 nan 0.000 0.515 305 I N 1.703 122.253 120.570 -0.033 0.000 2.385 305 I HA 0.455 4.625 4.170 -0.001 0.000 0.294 305 I C 1.248 177.350 176.117 -0.025 0.000 0.988 305 I CA -0.408 60.873 61.300 -0.031 0.000 1.265 305 I CB 1.710 39.677 38.000 -0.055 0.000 1.388 305 I HN 0.328 nan 8.210 nan 0.000 0.480 306 S N 5.531 121.227 115.700 -0.006 0.000 2.579 306 S HA 0.198 4.668 4.470 -0.001 0.000 0.275 306 S C 1.057 175.646 174.600 -0.020 0.000 1.345 306 S CA -0.393 57.811 58.200 0.007 0.000 1.031 306 S CB 0.961 64.194 63.200 0.055 0.000 0.892 306 S HN 0.645 nan 8.310 nan 0.000 0.529 307 R N 0.905 121.398 120.500 -0.011 0.000 2.120 307 R HA -0.110 4.230 4.340 -0.001 0.000 0.234 307 R C 2.357 178.641 176.300 -0.027 0.000 1.123 307 R CA 1.589 57.669 56.100 -0.033 0.000 0.975 307 R CB -0.373 29.907 30.300 -0.032 0.000 0.866 307 R HN 0.932 nan 8.270 nan 0.000 0.446 308 E N 1.288 121.514 120.200 0.044 0.000 2.031 308 E HA -0.263 4.087 4.350 -0.001 0.000 0.193 308 E C 1.902 178.496 176.600 -0.010 0.000 0.994 308 E CA 1.457 57.931 56.400 0.123 0.000 0.800 308 E CB 0.049 29.892 29.700 0.238 0.000 0.752 308 E HN 0.323 nan 8.360 nan 0.000 0.447 309 E N -0.117 119.969 120.200 -0.189 0.000 2.077 309 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 309 E C 1.933 178.377 176.600 -0.259 0.000 0.989 309 E CA 1.095 57.161 56.400 -0.557 0.000 0.800 309 E CB -0.186 29.215 29.700 -0.499 0.000 0.746 309 E HN 0.353 nan 8.360 nan 0.000 0.452 310 A N 0.221 122.950 122.820 -0.151 0.000 1.908 310 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 310 A C 2.402 179.918 177.584 -0.114 0.000 1.181 310 A CA 2.124 54.095 52.037 -0.111 0.000 0.627 310 A CB -1.021 17.927 19.000 -0.088 0.000 0.818 310 A HN 0.356 nan 8.150 nan 0.000 0.445 311 T N -0.847 113.612 114.554 -0.157 0.000 2.746 311 T HA -0.136 4.214 4.350 -0.001 0.000 0.267 311 T C 1.711 176.286 174.700 -0.209 0.000 1.039 311 T CA 1.887 63.827 62.100 -0.267 0.000 1.142 311 T CB -0.478 68.073 68.868 -0.528 0.000 0.866 311 T HN 0.742 nan 8.240 nan 0.000 0.444 312 H N 0.913 120.015 119.070 0.054 0.000 2.387 312 H HA -0.016 4.539 4.556 -0.001 0.000 0.299 312 H C 2.360 177.728 175.328 0.067 0.000 1.099 312 H CA 1.494 57.627 56.048 0.142 0.000 1.315 312 H CB -0.097 29.771 29.762 0.175 0.000 1.380 312 H HN 0.316 nan 8.280 nan 0.000 0.513 313 N N -0.203 118.546 118.700 0.081 0.000 2.216 313 N HA -0.061 4.678 4.740 -0.001 0.000 0.183 313 N C 1.481 177.016 175.510 0.042 0.000 1.017 313 N CA 0.564 53.647 53.050 0.054 0.000 0.861 313 N CB 0.053 38.523 38.487 -0.028 0.000 0.986 313 N HN 0.210 nan 8.380 nan 0.000 0.428 314 L N 0.307 121.502 121.223 -0.047 0.000 2.056 314 L HA -0.100 4.239 4.340 -0.001 0.000 0.207 314 L C 2.218 178.903 176.870 -0.308 0.000 1.078 314 L CA 0.737 55.537 54.840 -0.067 0.000 0.749 314 L CB -0.452 41.602 42.059 -0.008 0.000 0.901 314 L HN 0.255 nan 8.230 nan 0.000 0.433 315 L N -0.907 119.945 121.223 -0.618 0.000 2.012 315 L HA -0.293 4.046 4.340 -0.001 0.000 0.210 315 L C 2.545 179.264 176.870 -0.251 0.000 1.073 315 L CA 1.667 55.899 54.840 -1.013 0.000 0.748 315 L CB -0.262 41.368 42.059 -0.715 0.000 0.891 315 L HN 0.121 nan 8.230 nan 0.000 0.431 316 F N 0.120 120.056 119.950 -0.023 0.000 2.146 316 F HA -0.178 4.348 4.527 -0.001 0.000 0.298 316 F C 2.382 178.352 175.800 0.283 0.000 1.096 316 F CA 1.464 59.635 58.000 0.285 0.000 1.275 316 F CB -0.249 38.920 39.000 0.281 0.000 1.008 316 F HN 0.150 nan 8.300 nan 0.000 0.480 317 A N -0.809 122.256 122.820 0.407 0.000 1.933 317 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 317 A C 2.126 179.897 177.584 0.311 0.000 1.175 317 A CA 2.228 54.461 52.037 0.326 0.000 0.628 317 A CB -1.257 17.845 19.000 0.171 0.000 0.814 317 A HN 0.426 nan 8.150 nan 0.000 0.444 318 T N -1.397 113.329 114.554 0.287 0.000 2.851 318 T HA -0.095 4.254 4.350 -0.001 0.000 0.262 318 T C 1.903 176.878 174.700 0.459 0.000 1.043 318 T CA 1.497 63.859 62.100 0.437 0.000 1.140 318 T CB -0.411 68.822 68.868 0.608 0.000 0.872 318 T HN 0.570 nan 8.240 nan 0.000 0.446 319 C N 0.077 119.604 119.300 0.378 0.000 2.538 319 C HA 0.306 4.766 4.460 -0.001 0.000 0.281 319 C C 2.266 177.561 174.990 0.508 0.000 1.320 319 C CA -0.500 58.780 59.018 0.437 0.000 1.714 319 C CB -1.083 26.827 27.740 0.283 0.000 2.095 319 C HN 0.558 nan 8.230 nan 0.000 0.497 320 F N 2.170 122.237 119.950 0.196 0.000 2.104 320 F HA 0.001 4.528 4.527 -0.001 0.000 0.288 320 F C 2.114 177.958 175.800 0.073 0.000 1.107 320 F CA 1.846 59.829 58.000 -0.028 0.000 1.208 320 F CB -0.419 38.070 39.000 -0.851 0.000 1.033 320 F HN 0.188 nan 8.300 nan 0.000 0.478 321 N N -0.719 118.246 118.700 0.442 0.000 2.062 321 N HA -0.146 4.594 4.740 -0.001 0.000 0.191 321 N C 1.542 177.241 175.510 0.316 0.000 1.042 321 N CA 2.250 55.546 53.050 0.409 0.000 0.845 321 N CB -0.496 38.237 38.487 0.410 0.000 1.024 321 N HN 0.201 nan 8.380 nan 0.000 0.424 322 T N -0.675 114.086 114.554 0.346 0.000 2.735 322 T HA -0.106 4.243 4.350 -0.001 0.000 0.256 322 T C 1.370 176.247 174.700 0.294 0.000 1.042 322 T CA 0.721 63.020 62.100 0.333 0.000 1.147 322 T CB -0.545 68.548 68.868 0.376 0.000 0.865 322 T HN 0.386 nan 8.240 nan 0.000 0.421 323 W N 1.983 123.387 121.300 0.172 0.000 2.358 323 W HA 0.017 4.677 4.660 -0.001 0.000 0.303 323 W C 2.418 178.971 176.519 0.056 0.000 1.208 323 W CA 1.286 58.711 57.345 0.133 0.000 1.274 323 W CB -0.747 28.860 29.460 0.245 0.000 1.138 323 W HN 0.284 nan 8.180 nan 0.000 0.515 324 G N 0.170 109.108 108.800 0.231 0.000 2.418 324 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.217 324 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.217 324 G C 1.675 176.486 174.900 -0.148 0.000 1.158 324 G CA 1.135 46.198 45.100 -0.061 0.000 0.771 324 G HN 0.503 nan 8.290 nan 0.000 0.545 325 G N 0.730 109.512 108.800 -0.030 0.000 2.418 325 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.217 325 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.217 325 G C 1.895 176.725 174.900 -0.116 0.000 1.158 325 G CA 0.994 46.090 45.100 -0.007 0.000 0.771 325 G HN 0.425 nan 8.290 nan 0.000 0.545 326 M N 0.073 119.542 119.600 -0.218 0.000 2.229 326 M HA 0.040 4.519 4.480 -0.001 0.000 0.264 326 M C 2.441 178.468 176.300 -0.455 0.000 1.063 326 M CA 1.268 56.291 55.300 -0.460 0.000 1.114 326 M CB -0.141 32.097 32.600 -0.602 0.000 1.387 326 M HN 0.224 nan 8.290 nan 0.000 0.420 327 K N 1.292 121.385 120.400 -0.513 0.000 2.103 327 K HA -0.166 4.154 4.320 -0.001 0.000 0.207 327 K C 1.532 177.996 176.600 -0.228 0.000 1.048 327 K CA 1.457 57.440 56.287 -0.507 0.000 0.930 327 K CB -0.063 31.995 32.500 -0.736 0.000 0.716 327 K HN 0.312 nan 8.250 nan 0.000 0.444 328 I N 0.302 120.779 120.570 -0.155 0.000 2.296 328 I HA -0.190 3.980 4.170 -0.001 0.000 0.242 328 I C 2.239 178.368 176.117 0.021 0.000 1.087 328 I CA 0.267 61.542 61.300 -0.041 0.000 1.393 328 I CB -0.195 37.797 38.000 -0.013 0.000 1.093 328 I HN 0.161 nan 8.210 nan 0.000 0.421 329 L N 0.451 121.684 121.223 0.016 0.000 2.017 329 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 329 L C 2.273 179.292 176.870 0.249 0.000 1.073 329 L CA 2.040 56.944 54.840 0.107 0.000 0.745 329 L CB -0.679 41.427 42.059 0.078 0.000 0.894 329 L HN 0.008 nan 8.230 nan 0.000 0.432 330 F N 0.229 120.131 119.950 -0.081 0.000 2.102 330 F HA -0.016 4.510 4.527 -0.001 0.000 0.298 330 F C -0.178 175.669 175.800 0.077 0.000 1.105 330 F CA 0.835 58.766 58.000 -0.114 0.000 1.239 330 F CB -2.544 36.265 39.000 -0.319 0.000 0.991 330 F HN 0.187 nan 8.300 nan 0.000 0.474 331 P HA -0.134 nan 4.420 nan 0.000 0.217 331 P C 1.046 178.397 177.300 0.086 0.000 1.150 331 P CA 1.732 64.965 63.100 0.221 0.000 0.832 331 P CB -0.194 31.640 31.700 0.222 0.000 0.787 332 N N -1.173 117.590 118.700 0.105 0.000 2.120 332 N HA -0.092 4.647 4.740 -0.001 0.000 0.188 332 N C 1.721 177.274 175.510 0.070 0.000 1.024 332 N CA 1.031 54.131 53.050 0.082 0.000 0.852 332 N CB -0.356 38.192 38.487 0.101 0.000 1.003 332 N HN 0.112 nan 8.380 nan 0.000 0.424 333 M N 0.267 119.934 119.600 0.111 0.000 2.117 333 M HA -0.135 4.345 4.480 -0.001 0.000 0.262 333 M C 2.121 178.465 176.300 0.074 0.000 1.065 333 M CA 1.127 56.498 55.300 0.117 0.000 1.114 333 M CB -0.176 32.532 32.600 0.180 0.000 1.361 333 M HN 0.011 nan 8.290 nan 0.000 0.408 334 V N 0.653 120.572 119.914 0.009 0.000 2.343 334 V HA -0.297 3.823 4.120 -0.001 0.000 0.247 334 V C 2.360 178.467 176.094 0.021 0.000 1.051 334 V CA 1.996 64.234 62.300 -0.103 0.000 1.036 334 V CB -0.745 30.755 31.823 -0.538 0.000 0.654 334 V HN 0.474 nan 8.190 nan 0.000 0.451 335 K N -0.278 120.102 120.400 -0.033 0.000 2.002 335 K HA -0.198 4.122 4.320 -0.001 0.000 0.209 335 K C 2.444 179.002 176.600 -0.070 0.000 1.048 335 K CA 1.401 57.673 56.287 -0.025 0.000 0.930 335 K CB -0.079 32.410 32.500 -0.018 0.000 0.714 335 K HN 0.206 nan 8.250 nan 0.000 0.438 336 R N 0.517 120.920 120.500 -0.162 0.000 2.093 336 R HA 0.022 4.361 4.340 -0.001 0.000 0.224 336 R C 2.346 178.315 176.300 -0.552 0.000 1.101 336 R CA 1.036 56.836 56.100 -0.501 0.000 0.979 336 R CB -0.552 29.288 30.300 -0.766 0.000 0.877 336 R HN 0.364 nan 8.270 nan 0.000 0.441 337 I N 0.065 120.526 120.570 -0.183 0.000 2.252 337 I HA -0.145 4.025 4.170 -0.001 0.000 0.245 337 I C 2.471 178.682 176.117 0.157 0.000 1.102 337 I CA 1.382 62.734 61.300 0.087 0.000 1.385 337 I CB -0.766 37.405 38.000 0.286 0.000 1.064 337 I HN 0.209 nan 8.210 nan 0.000 0.414 338 G N 1.026 109.913 108.800 0.145 0.000 2.491 338 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.218 338 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.218 338 G C 1.790 176.661 174.900 -0.048 0.000 1.180 338 G CA 0.677 45.793 45.100 0.026 0.000 0.774 338 G HN 0.316 nan 8.290 nan 0.000 0.562 339 R N 0.492 120.940 120.500 -0.086 0.000 2.235 339 R HA 0.160 4.499 4.340 -0.001 0.000 0.213 339 R C 2.844 179.046 176.300 -0.163 0.000 1.059 339 R CA 0.636 56.656 56.100 -0.134 0.000 0.997 339 R CB -0.195 30.024 30.300 -0.134 0.000 0.884 339 R HN 0.363 nan 8.270 nan 0.000 0.462 340 A N 1.066 123.803 122.820 -0.139 0.000 2.070 340 A HA 0.115 4.435 4.320 -0.001 0.000 0.220 340 A C 1.047 178.504 177.584 -0.213 0.000 1.159 340 A CA 1.173 53.161 52.037 -0.082 0.000 0.656 340 A CB -0.354 18.699 19.000 0.088 0.000 0.800 340 A HN 0.454 nan 8.150 nan 0.000 0.453 341 G N -2.813 105.737 108.800 -0.417 0.000 2.663 341 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.686 341 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.686 341 G C 0.031 174.450 174.900 -0.802 0.000 1.288 341 G CA 0.069 44.819 45.100 -0.583 0.000 0.836 341 G HN 0.584 nan 8.290 nan 0.000 0.584 342 H N 0.341 119.079 119.070 -0.554 0.000 2.457 342 H HA -0.049 4.507 4.556 -0.001 0.000 0.294 342 H C 2.767 177.948 175.328 -0.245 0.000 1.064 342 H CA 1.777 57.570 56.048 -0.424 0.000 1.330 342 H CB 0.260 29.910 29.762 -0.188 0.000 1.395 342 H HN 0.523 nan 8.280 nan 0.000 0.541 343 Q N 0.335 120.073 119.800 -0.103 0.000 2.079 343 Q HA -0.090 4.250 4.340 -0.001 0.000 0.200 343 Q C 2.513 178.459 176.000 -0.090 0.000 0.974 343 Q CA 1.152 56.910 55.803 -0.074 0.000 0.840 343 Q CB -0.084 28.610 28.738 -0.074 0.000 0.898 343 Q HN 0.247 nan 8.270 nan 0.000 0.430 344 V N 0.538 120.377 119.914 -0.125 0.000 2.343 344 V HA -0.309 3.811 4.120 -0.001 0.000 0.247 344 V C 1.850 177.888 176.094 -0.093 0.000 1.051 344 V CA 2.116 64.359 62.300 -0.094 0.000 1.036 344 V CB -0.694 31.099 31.823 -0.051 0.000 0.654 344 V HN 0.507 nan 8.190 nan 0.000 0.451 345 H N 0.046 119.008 119.070 -0.181 0.000 2.319 345 H HA -0.153 4.402 4.556 -0.001 0.000 0.299 345 H C 2.348 177.489 175.328 -0.312 0.000 1.092 345 H CA 1.414 57.294 56.048 -0.280 0.000 1.302 345 H CB -0.016 29.783 29.762 0.063 0.000 1.373 345 H HN 0.411 nan 8.280 nan 0.000 0.497 346 N N 0.844 119.537 118.700 -0.011 0.000 2.120 346 N HA -0.111 4.629 4.740 -0.001 0.000 0.188 346 N C 1.871 177.320 175.510 -0.102 0.000 1.024 346 N CA 0.892 53.919 53.050 -0.038 0.000 0.852 346 N CB -0.240 38.238 38.487 -0.015 0.000 1.003 346 N HN 0.376 nan 8.380 nan 0.000 0.424 347 R N 0.457 120.883 120.500 -0.123 0.000 2.081 347 R HA 0.028 4.368 4.340 -0.001 0.000 0.235 347 R C 2.271 178.462 176.300 -0.182 0.000 1.131 347 R CA 0.684 56.709 56.100 -0.125 0.000 0.960 347 R CB -0.458 29.780 30.300 -0.104 0.000 0.856 347 R HN 0.224 nan 8.270 nan 0.000 0.436 348 L N 0.238 121.268 121.223 -0.321 0.000 2.017 348 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 348 L C 2.741 179.412 176.870 -0.332 0.000 1.073 348 L CA 1.369 55.948 54.840 -0.435 0.000 0.745 348 L CB -0.618 40.903 42.059 -0.897 0.000 0.894 348 L HN 0.230 nan 8.230 nan 0.000 0.432 349 A N -0.105 122.518 122.820 -0.328 0.000 1.883 349 A HA -0.286 4.033 4.320 -0.001 0.000 0.217 349 A C 2.178 179.730 177.584 -0.054 0.000 1.186 349 A CA 2.092 54.087 52.037 -0.069 0.000 0.624 349 A CB -0.551 18.473 19.000 0.040 0.000 0.822 349 A HN 0.431 nan 8.150 nan 0.000 0.444 350 E N 0.239 120.396 120.200 -0.071 0.000 2.051 350 E HA -0.223 4.127 4.350 -0.001 0.000 0.192 350 E C 1.973 178.544 176.600 -0.049 0.000 0.991 350 E CA 1.868 58.238 56.400 -0.050 0.000 0.799 350 E CB -0.360 29.310 29.700 -0.049 0.000 0.748 350 E HN 0.715 nan 8.360 nan 0.000 0.449 351 E N -0.098 120.063 120.200 -0.066 0.000 2.031 351 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 351 E C 2.222 178.796 176.600 -0.043 0.000 0.994 351 E CA 1.667 58.035 56.400 -0.054 0.000 0.800 351 E CB -0.285 29.375 29.700 -0.066 0.000 0.752 351 E HN 0.399 nan 8.360 nan 0.000 0.447 352 I N 0.510 121.051 120.570 -0.049 0.000 2.127 352 I HA -0.292 3.878 4.170 -0.001 0.000 0.241 352 I C 2.812 178.915 176.117 -0.023 0.000 1.075 352 I CA 1.428 62.709 61.300 -0.032 0.000 1.334 352 I CB -0.254 37.735 38.000 -0.018 0.000 1.040 352 I HN 0.082 nan 8.210 nan 0.000 0.405 353 R N 0.520 121.007 120.500 -0.022 0.000 2.092 353 R HA -0.132 4.207 4.340 -0.001 0.000 0.231 353 R C 2.548 178.838 176.300 -0.017 0.000 1.119 353 R CA 1.781 57.870 56.100 -0.019 0.000 0.970 353 R CB -0.444 29.845 30.300 -0.019 0.000 0.864 353 R HN 0.484 nan 8.270 nan 0.000 0.440 354 S N 0.136 115.825 115.700 -0.019 0.000 2.406 354 S HA -0.052 4.418 4.470 -0.001 0.000 0.228 354 S C 2.111 176.704 174.600 -0.012 0.000 1.020 354 S CA 0.892 59.083 58.200 -0.016 0.000 0.965 354 S CB -0.303 62.886 63.200 -0.018 0.000 0.798 354 S HN 0.043 nan 8.310 nan 0.000 0.488 355 V N 2.098 122.004 119.914 -0.013 0.000 2.358 355 V HA -0.066 4.053 4.120 -0.001 0.000 0.246 355 V C 2.442 178.535 176.094 -0.002 0.000 1.047 355 V CA 1.695 63.990 62.300 -0.008 0.000 1.035 355 V CB -0.677 31.140 31.823 -0.009 0.000 0.658 355 V HN 0.490 nan 8.190 nan 0.000 0.452 356 I N -0.167 120.401 120.570 -0.003 0.000 2.252 356 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 356 I C 2.564 178.683 176.117 0.002 0.000 1.102 356 I CA 1.704 63.006 61.300 0.003 0.000 1.385 356 I CB -0.403 37.598 38.000 0.001 0.000 1.064 356 I HN 0.271 nan 8.210 nan 0.000 0.414 357 K N 0.955 121.353 120.400 -0.003 0.000 2.032 357 K HA -0.181 4.138 4.320 -0.001 0.000 0.209 357 K C 2.166 178.765 176.600 -0.001 0.000 1.048 357 K CA 1.946 58.230 56.287 -0.003 0.000 0.927 357 K CB -0.026 32.470 32.500 -0.007 0.000 0.712 357 K HN 0.141 nan 8.250 nan 0.000 0.441 358 S N 0.832 116.531 115.700 -0.002 0.000 2.474 358 S HA -0.087 4.383 4.470 -0.001 0.000 0.235 358 S C 1.244 175.845 174.600 0.001 0.000 0.997 358 S CA 1.010 59.209 58.200 -0.001 0.000 0.949 358 S CB -0.229 62.970 63.200 -0.002 0.000 0.766 358 S HN 0.375 nan 8.310 nan 0.000 0.517 359 N N 0.570 119.272 118.700 0.004 0.000 2.314 359 N HA 0.170 4.909 4.740 -0.001 0.000 0.200 359 N C 0.905 176.420 175.510 0.007 0.000 1.135 359 N CA 0.557 53.611 53.050 0.007 0.000 0.835 359 N CB -0.040 38.454 38.487 0.012 0.000 0.989 359 N HN 0.349 nan 8.380 nan 0.000 0.478 360 G N -1.137 107.666 108.800 0.005 0.000 2.143 360 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.249 360 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.249 360 G C 0.820 175.724 174.900 0.007 0.000 0.981 360 G CA 0.093 45.196 45.100 0.005 0.000 0.665 360 G HN 0.992 nan 8.290 nan 0.000 0.528 361 G N -1.655 107.150 108.800 0.008 0.000 2.157 361 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.239 361 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.239 361 G C -0.112 174.799 174.900 0.018 0.000 0.982 361 G CA 0.905 46.011 45.100 0.009 0.000 0.650 361 G HN 1.114 nan 8.290 nan 0.000 0.527 362 E N -0.786 119.429 120.200 0.025 0.000 2.312 362 E HA 0.610 4.959 4.350 -0.001 0.000 0.267 362 E C -0.770 175.866 176.600 0.059 0.000 0.894 362 E CA -1.093 55.332 56.400 0.042 0.000 0.773 362 E CB 2.308 32.031 29.700 0.037 0.000 1.241 362 E HN 0.224 nan 8.360 nan 0.000 0.432 363 L N 1.954 123.239 121.223 0.103 0.000 2.290 363 L HA 0.346 4.686 4.340 -0.001 0.000 0.284 363 L C -0.155 176.847 176.870 0.218 0.000 1.078 363 L CA 0.294 55.229 54.840 0.159 0.000 0.815 363 L CB 0.766 42.932 42.059 0.179 0.000 1.162 363 L HN 0.653 nan 8.230 nan 0.000 0.435 364 T N 1.497 116.148 114.554 0.161 0.000 2.901 364 T HA 0.344 4.694 4.350 -0.001 0.000 0.293 364 T C 1.117 175.896 174.700 0.131 0.000 1.084 364 T CA -0.931 61.207 62.100 0.063 0.000 1.008 364 T CB 1.099 69.963 68.868 -0.008 0.000 1.170 364 T HN 0.457 nan 8.240 nan 0.000 0.509 365 M N 1.039 120.669 119.600 0.050 0.000 2.106 365 M HA -0.000 4.479 4.480 -0.001 0.000 0.259 365 M C 2.534 178.871 176.300 0.062 0.000 1.068 365 M CA 2.305 57.665 55.300 0.100 0.000 1.100 365 M CB -1.938 30.684 32.600 0.036 0.000 1.351 365 M HN 0.988 nan 8.290 nan 0.000 0.404 366 G N -0.249 108.569 108.800 0.030 0.000 2.422 366 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.218 366 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.218 366 G C 1.684 176.601 174.900 0.027 0.000 1.146 366 G CA 1.241 46.355 45.100 0.023 0.000 0.769 366 G HN 0.556 nan 8.290 nan 0.000 0.547 367 A N 0.901 123.743 122.820 0.036 0.000 1.877 367 A HA 0.041 4.361 4.320 -0.001 0.000 0.216 367 A C 2.388 179.987 177.584 0.024 0.000 1.186 367 A CA 1.287 53.342 52.037 0.030 0.000 0.620 367 A CB -0.382 18.641 19.000 0.039 0.000 0.822 367 A HN 0.368 nan 8.150 nan 0.000 0.443 368 I N -0.141 120.452 120.570 0.037 0.000 2.264 368 I HA -0.240 3.930 4.170 -0.001 0.000 0.248 368 I C 2.163 178.281 176.117 0.001 0.000 1.111 368 I CA 1.279 62.583 61.300 0.007 0.000 1.382 368 I CB -0.367 37.638 38.000 0.008 0.000 1.060 368 I HN 0.272 nan 8.210 nan 0.000 0.418 369 E N 1.074 121.285 120.200 0.018 0.000 2.333 369 E HA -0.171 4.178 4.350 -0.001 0.000 0.198 369 E C 1.823 178.434 176.600 0.019 0.000 1.007 369 E CA 0.947 57.360 56.400 0.021 0.000 0.845 369 E CB -0.144 29.574 29.700 0.030 0.000 0.766 369 E HN 0.542 nan 8.360 nan 0.000 0.507 370 K N -0.256 120.151 120.400 0.012 0.000 2.426 370 K HA 0.173 4.492 4.320 -0.001 0.000 0.193 370 K C 0.720 177.320 176.600 0.001 0.000 1.028 370 K CA 0.063 56.355 56.287 0.009 0.000 1.047 370 K CB 0.179 32.683 32.500 0.006 0.000 0.821 370 K HN 0.051 nan 8.250 nan 0.000 0.513 371 M N 1.634 121.230 119.600 -0.007 0.000 3.176 371 M HA 0.076 4.555 4.480 -0.001 0.000 0.284 371 M C 0.344 176.634 176.300 -0.016 0.000 1.392 371 M CA 0.095 55.382 55.300 -0.020 0.000 1.520 371 M CB 0.327 32.905 32.600 -0.036 0.000 1.100 371 M HN 0.070 nan 8.290 nan 0.000 0.555 372 E N 0.906 121.104 120.200 -0.002 0.000 2.051 372 E HA -0.215 4.135 4.350 -0.001 0.000 0.192 372 E C 1.737 178.348 176.600 0.017 0.000 0.991 372 E CA 1.117 57.528 56.400 0.019 0.000 0.799 372 E CB 0.094 29.808 29.700 0.024 0.000 0.748 372 E HN 0.550 nan 8.360 nan 0.000 0.449 373 L N 0.953 122.170 121.223 -0.010 0.000 2.056 373 L HA -0.140 4.200 4.340 -0.001 0.000 0.207 373 L C 2.236 179.088 176.870 -0.029 0.000 1.078 373 L CA 1.826 56.653 54.840 -0.021 0.000 0.749 373 L CB -0.619 41.409 42.059 -0.051 0.000 0.901 373 L HN 0.046 nan 8.230 nan 0.000 0.433 374 T N -0.406 114.119 114.554 -0.049 0.000 2.684 374 T HA -0.214 4.135 4.350 -0.001 0.000 0.267 374 T C 1.888 176.537 174.700 -0.085 0.000 1.036 374 T CA 1.755 63.818 62.100 -0.062 0.000 1.148 374 T CB -0.164 68.662 68.868 -0.070 0.000 0.863 374 T HN 0.341 nan 8.240 nan 0.000 0.436 375 K N 0.870 121.217 120.400 -0.088 0.000 2.057 375 K HA -0.062 4.257 4.320 -0.001 0.000 0.207 375 K C 2.785 179.303 176.600 -0.137 0.000 1.049 375 K CA 1.368 57.548 56.287 -0.178 0.000 0.931 375 K CB -0.316 32.135 32.500 -0.081 0.000 0.714 375 K HN 0.204 nan 8.250 nan 0.000 0.440 376 S N 0.750 116.490 115.700 0.068 0.000 2.368 376 S HA -0.107 4.362 4.470 -0.001 0.000 0.224 376 S C 1.996 176.695 174.600 0.164 0.000 1.029 376 S CA 1.062 59.407 58.200 0.240 0.000 0.988 376 S CB -0.168 63.151 63.200 0.198 0.000 0.838 376 S HN 0.176 nan 8.310 nan 0.000 0.462 377 V N 1.361 121.303 119.914 0.046 0.000 2.515 377 V HA -0.059 4.061 4.120 -0.001 0.000 0.250 377 V C 2.241 178.382 176.094 0.079 0.000 1.058 377 V CA 1.724 64.049 62.300 0.042 0.000 1.064 377 V CB -0.279 31.591 31.823 0.078 0.000 0.675 377 V HN 0.462 nan 8.190 nan 0.000 0.461 378 V N -0.710 119.192 119.914 -0.020 0.000 2.307 378 V HA -0.227 3.892 4.120 -0.001 0.000 0.245 378 V C 2.228 178.294 176.094 -0.047 0.000 1.045 378 V CA 2.208 64.459 62.300 -0.082 0.000 1.024 378 V CB -0.826 30.853 31.823 -0.241 0.000 0.651 378 V HN 0.604 nan 8.190 nan 0.000 0.449 379 Y N 0.540 120.808 120.300 -0.052 0.000 2.242 379 Y HA -0.170 4.379 4.550 -0.001 0.000 0.291 379 Y C 2.535 178.409 175.900 -0.044 0.000 1.137 379 Y CA 1.525 59.517 58.100 -0.180 0.000 1.181 379 Y CB -0.574 37.569 38.460 -0.528 0.000 0.989 379 Y HN 0.323 nan 8.280 nan 0.000 0.527 380 E N -0.560 119.798 120.200 0.264 0.000 2.150 380 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 380 E C 2.134 178.868 176.600 0.223 0.000 0.985 380 E CA 1.386 57.888 56.400 0.169 0.000 0.814 380 E CB -0.488 29.061 29.700 -0.251 0.000 0.752 380 E HN 0.397 nan 8.360 nan 0.000 0.466 381 C N -0.150 119.343 119.300 0.323 0.000 2.446 381 C HA -0.024 4.436 4.460 -0.001 0.000 0.277 381 C C 2.549 177.707 174.990 0.280 0.000 1.275 381 C CA 0.568 59.847 59.018 0.434 0.000 1.727 381 C CB -1.036 26.885 27.740 0.302 0.000 2.010 381 C HN 0.448 nan 8.230 nan 0.000 0.486 382 L N 0.268 121.590 121.223 0.165 0.000 2.141 382 L HA -0.096 4.243 4.340 -0.001 0.000 0.209 382 L C 2.859 179.842 176.870 0.188 0.000 1.094 382 L CA 1.263 56.170 54.840 0.113 0.000 0.763 382 L CB -0.673 41.382 42.059 -0.006 0.000 0.908 382 L HN 0.343 nan 8.230 nan 0.000 0.437 383 R N -0.186 120.431 120.500 0.196 0.000 2.062 383 R HA -0.179 4.161 4.340 -0.001 0.000 0.229 383 R C 2.402 178.786 176.300 0.139 0.000 1.128 383 R CA 1.481 57.667 56.100 0.143 0.000 0.960 383 R CB -0.299 30.067 30.300 0.111 0.000 0.855 383 R HN 0.202 nan 8.270 nan 0.000 0.432 384 F N 1.272 121.267 119.950 0.076 0.000 2.146 384 F HA -0.011 4.516 4.527 -0.001 0.000 0.298 384 F C 0.160 176.014 175.800 0.089 0.000 1.096 384 F CA 1.300 59.359 58.000 0.098 0.000 1.275 384 F CB 0.375 39.533 39.000 0.264 0.000 1.008 384 F HN -0.005 nan 8.300 nan 0.000 0.480 385 E N 0.737 121.019 120.200 0.138 0.000 3.132 385 E HA 0.220 4.569 4.350 -0.001 0.000 0.241 385 E C -2.481 174.160 176.600 0.067 0.000 1.196 385 E CA -2.218 54.196 56.400 0.024 0.000 0.869 385 E CB 0.861 30.612 29.700 0.084 0.000 1.387 385 E HN -0.008 nan 8.360 nan 0.000 0.393 386 P HA -0.051 nan 4.420 nan 0.000 0.261 386 P C -2.023 175.336 177.300 0.098 0.000 1.183 386 P CA -0.761 62.399 63.100 0.101 0.000 0.761 386 P CB 0.353 32.080 31.700 0.044 0.000 0.785 387 P HA -0.085 nan 4.420 nan 0.000 0.217 387 P C -0.049 177.329 177.300 0.131 0.000 1.150 387 P CA 1.176 64.344 63.100 0.112 0.000 0.832 387 P CB 0.274 32.033 31.700 0.099 0.000 0.787 388 V N 0.617 120.639 119.914 0.180 0.000 2.334 388 V HA 0.130 4.249 4.120 -0.001 0.000 0.281 388 V C 1.363 177.560 176.094 0.171 0.000 1.016 388 V CA 0.089 62.505 62.300 0.193 0.000 0.832 388 V CB 0.789 32.755 31.823 0.237 0.000 0.999 388 V HN 0.125 nan 8.190 nan 0.000 0.439 389 T N 1.053 115.701 114.554 0.156 0.000 3.057 389 T HA 0.314 4.663 4.350 -0.001 0.000 0.254 389 T C 0.692 175.464 174.700 0.120 0.000 1.094 389 T CA 0.573 62.707 62.100 0.056 0.000 1.088 389 T CB 0.427 69.295 68.868 0.001 0.000 0.934 389 T HN 0.708 nan 8.240 nan 0.000 0.497 390 A N 1.254 124.229 122.820 0.259 0.000 2.273 390 A HA 0.756 5.075 4.320 -0.001 0.000 0.315 390 A C -0.779 176.945 177.584 0.233 0.000 1.256 390 A CA -0.743 51.469 52.037 0.291 0.000 0.851 390 A CB 1.003 20.370 19.000 0.612 0.000 1.172 390 A HN 0.321 nan 8.150 nan 0.000 0.508 391 Q N 0.879 120.668 119.800 -0.019 0.000 2.353 391 Q HA 0.642 4.981 4.340 -0.001 0.000 0.268 391 Q C -1.629 174.266 176.000 -0.175 0.000 1.045 391 Q CA -0.043 55.777 55.803 0.028 0.000 0.811 391 Q CB 2.026 30.777 28.738 0.021 0.000 1.305 391 Q HN 0.731 nan 8.270 nan 0.000 0.447 392 Y N -0.302 120.002 120.300 0.007 0.000 2.562 392 Y HA 0.896 5.445 4.550 -0.001 0.000 0.343 392 Y C 0.533 176.413 175.900 -0.033 0.000 1.025 392 Y CA -1.045 57.066 58.100 0.018 0.000 1.082 392 Y CB 2.713 41.233 38.460 0.100 0.000 1.264 392 Y HN 0.658 nan 8.280 nan 0.000 0.478 393 G N 1.499 110.369 108.800 0.115 0.000 2.759 393 G HA2 0.485 4.444 3.960 -0.001 0.000 0.297 393 G HA3 0.485 4.444 3.960 -0.001 0.000 0.297 393 G C -2.232 172.691 174.900 0.038 0.000 1.434 393 G CA -1.028 44.097 45.100 0.041 0.000 0.980 393 G HN 0.538 nan 8.290 nan 0.000 0.531 394 R N 1.617 122.134 120.500 0.029 0.000 2.255 394 R HA 0.632 4.971 4.340 -0.001 0.000 0.326 394 R C 0.523 176.824 176.300 0.001 0.000 0.986 394 R CA -0.481 55.632 56.100 0.021 0.000 0.847 394 R CB 1.110 31.422 30.300 0.019 0.000 1.111 394 R HN 0.735 nan 8.270 nan 0.000 0.452 395 A N 4.247 127.066 122.820 -0.003 0.000 2.548 395 A HA 0.036 4.355 4.320 -0.001 0.000 0.247 395 A C 0.494 178.074 177.584 -0.006 0.000 1.067 395 A CA 0.274 52.306 52.037 -0.009 0.000 0.757 395 A CB 0.288 19.284 19.000 -0.007 0.000 0.996 395 A HN 0.956 nan 8.150 nan 0.000 0.504 396 K N 0.977 121.372 120.400 -0.008 0.000 2.305 396 K HA 0.001 4.321 4.320 -0.001 0.000 0.199 396 K C 0.483 177.080 176.600 -0.005 0.000 1.047 396 K CA 1.291 57.574 56.287 -0.007 0.000 0.976 396 K CB 0.022 32.517 32.500 -0.008 0.000 0.765 396 K HN 0.882 nan 8.250 nan 0.000 0.474 397 K N -0.228 120.170 120.400 -0.004 0.000 2.578 397 K HA 0.228 4.547 4.320 -0.001 0.000 0.287 397 K C -1.773 174.827 176.600 -0.000 0.000 1.010 397 K CA -0.969 55.317 56.287 -0.002 0.000 0.889 397 K CB 0.868 33.367 32.500 -0.002 0.000 1.514 397 K HN -0.333 nan 8.250 nan 0.000 0.424 398 D N 1.188 121.590 120.400 0.002 0.000 2.455 398 D HA 0.250 4.889 4.640 -0.001 0.000 0.241 398 D C -0.411 175.891 176.300 0.004 0.000 1.138 398 D CA 0.302 54.305 54.000 0.005 0.000 0.877 398 D CB 0.406 41.210 40.800 0.007 0.000 1.187 398 D HN 0.351 nan 8.370 nan 0.000 0.451 399 L N 1.115 122.342 121.223 0.007 0.000 2.354 399 L HA 0.574 4.913 4.340 -0.001 0.000 0.264 399 L C -0.581 176.299 176.870 0.016 0.000 1.008 399 L CA -1.255 53.588 54.840 0.005 0.000 0.819 399 L CB 2.062 44.119 42.059 -0.002 0.000 1.339 399 L HN -0.013 nan 8.230 nan 0.000 0.420 400 V N 3.059 122.980 119.914 0.012 0.000 2.350 400 V HA 0.425 4.545 4.120 -0.001 0.000 0.285 400 V C -0.103 176.005 176.094 0.023 0.000 1.014 400 V CA -0.250 62.062 62.300 0.019 0.000 0.831 400 V CB 1.601 33.425 31.823 0.000 0.000 1.000 400 V HN 0.463 nan 8.190 nan 0.000 0.433 401 I N 4.346 124.952 120.570 0.061 0.000 2.321 401 I HA 0.379 4.549 4.170 -0.001 0.000 0.291 401 I C 0.369 176.547 176.117 0.101 0.000 0.998 401 I CA -0.318 61.019 61.300 0.062 0.000 1.227 401 I CB 1.362 39.397 38.000 0.058 0.000 1.368 401 I HN 0.585 nan 8.210 nan 0.000 0.466 402 E N 4.503 124.726 120.200 0.039 0.000 2.227 402 E HA 0.293 4.642 4.350 -0.001 0.000 0.282 402 E C -0.451 176.164 176.600 0.026 0.000 1.015 402 E CA -0.190 56.224 56.400 0.023 0.000 0.823 402 E CB 1.921 31.612 29.700 -0.015 0.000 1.081 402 E HN 0.553 nan 8.360 nan 0.000 0.396 403 S N 1.230 116.974 115.700 0.074 0.000 2.623 403 S HA 0.165 4.635 4.470 -0.001 0.000 0.287 403 S C 1.019 175.584 174.600 -0.058 0.000 1.123 403 S CA -0.506 57.704 58.200 0.017 0.000 1.016 403 S CB 0.534 63.867 63.200 0.220 0.000 1.233 403 S HN 0.601 nan 8.310 nan 0.000 0.512 404 H N 0.498 119.617 119.070 0.082 0.000 2.428 404 H HA 0.105 4.661 4.556 -0.001 0.000 0.296 404 H C 0.423 175.771 175.328 0.035 0.000 1.062 404 H CA 1.315 57.391 56.048 0.046 0.000 1.350 404 H CB 0.180 29.966 29.762 0.040 0.000 1.403 404 H HN 0.530 nan 8.280 nan 0.000 0.533 405 D N -0.844 119.650 120.400 0.157 0.000 2.500 405 D HA 0.370 5.010 4.640 -0.001 0.000 0.218 405 D C 0.296 176.601 176.300 0.009 0.000 1.140 405 D CA 0.217 54.268 54.000 0.085 0.000 0.830 405 D CB 1.392 42.251 40.800 0.098 0.000 1.055 405 D HN 0.198 nan 8.370 nan 0.000 0.512 406 A N 0.319 123.118 122.820 -0.034 0.000 2.610 406 A HA 0.771 5.090 4.320 -0.001 0.000 0.291 406 A C -1.565 175.802 177.584 -0.362 0.000 1.086 406 A CA -0.441 51.447 52.037 -0.250 0.000 0.677 406 A CB 1.556 20.313 19.000 -0.404 0.000 1.278 406 A HN 0.019 nan 8.150 nan 0.000 0.414 407 A N -0.036 122.473 122.820 -0.519 0.000 2.356 407 A HA 0.922 5.242 4.320 -0.001 0.000 0.323 407 A C -1.353 175.839 177.584 -0.652 0.000 1.119 407 A CA -0.399 51.402 52.037 -0.392 0.000 0.790 407 A CB 0.650 19.544 19.000 -0.177 0.000 1.273 407 A HN 0.985 nan 8.150 nan 0.000 0.452 408 F N 0.537 120.475 119.950 -0.020 0.000 2.556 408 F HA 0.429 4.956 4.527 -0.001 0.000 0.314 408 F C 0.285 176.072 175.800 -0.020 0.000 1.106 408 F CA -0.505 57.484 58.000 -0.019 0.000 0.911 408 F CB 2.461 41.447 39.000 -0.023 0.000 1.190 408 F HN 0.431 nan 8.300 nan 0.000 0.448 409 K N 2.532 123.025 120.400 0.154 0.000 2.276 409 K HA 0.609 4.929 4.320 -0.001 0.000 0.285 409 K C -0.986 175.665 176.600 0.084 0.000 1.062 409 K CA -0.496 55.842 56.287 0.085 0.000 0.918 409 K CB 1.676 34.205 32.500 0.048 0.000 1.055 409 K HN 0.350 nan 8.250 nan 0.000 0.477 410 V N 4.140 124.088 119.914 0.057 0.000 2.628 410 V HA 0.274 4.394 4.120 -0.001 0.000 0.306 410 V C -0.203 175.906 176.094 0.026 0.000 1.045 410 V CA -0.996 61.327 62.300 0.038 0.000 0.905 410 V CB 1.778 33.614 31.823 0.021 0.000 0.997 410 V HN 0.612 nan 8.190 nan 0.000 0.436 411 K N 2.478 122.893 120.400 0.024 0.000 2.110 411 K HA 0.655 4.975 4.320 -0.001 0.000 0.263 411 K C 0.148 176.755 176.600 0.012 0.000 0.975 411 K CA -0.378 55.920 56.287 0.018 0.000 0.895 411 K CB 1.722 34.234 32.500 0.021 0.000 1.060 411 K HN 0.817 nan 8.250 nan 0.000 0.448 412 A N 0.611 123.435 122.820 0.007 0.000 2.567 412 A HA 0.350 4.670 4.320 -0.001 0.000 0.240 412 A C 1.248 178.834 177.584 0.004 0.000 1.053 412 A CA 1.303 53.342 52.037 0.004 0.000 0.755 412 A CB -0.761 18.240 19.000 0.002 0.000 0.978 412 A HN 0.930 nan 8.150 nan 0.000 0.507 413 G N 1.506 110.307 108.800 0.002 0.000 2.213 413 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.236 413 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.236 413 G C 0.082 174.984 174.900 0.004 0.000 0.991 413 G CA 0.287 45.388 45.100 0.001 0.000 0.629 413 G HN 0.864 nan 8.290 nan 0.000 0.517 414 E N 0.296 120.501 120.200 0.009 0.000 2.373 414 E HA 0.419 4.769 4.350 -0.001 0.000 0.267 414 E C 0.299 176.914 176.600 0.024 0.000 1.032 414 E CA -0.322 56.089 56.400 0.017 0.000 0.889 414 E CB 0.782 30.498 29.700 0.026 0.000 0.984 414 E HN 0.263 nan 8.360 nan 0.000 0.425 415 M N 4.242 123.866 119.600 0.039 0.000 2.120 415 M HA 0.198 4.678 4.480 -0.001 0.000 0.354 415 M C -1.414 174.935 176.300 0.082 0.000 1.287 415 M CA 0.098 55.445 55.300 0.080 0.000 1.103 415 M CB 0.145 32.814 32.600 0.115 0.000 1.623 415 M HN 0.365 nan 8.290 nan 0.000 0.471 416 L N 5.758 127.012 121.223 0.052 0.000 2.325 416 L HA 0.510 4.849 4.340 -0.001 0.000 0.279 416 L C -1.132 175.719 176.870 -0.032 0.000 1.054 416 L CA -0.857 53.970 54.840 -0.021 0.000 0.804 416 L CB 1.135 43.131 42.059 -0.104 0.000 1.200 416 L HN 0.694 nan 8.230 nan 0.000 0.436 417 Y N 1.099 121.230 120.300 -0.282 0.000 2.457 417 Y HA 0.699 5.249 4.550 -0.001 0.000 0.343 417 Y C -0.379 175.258 175.900 -0.439 0.000 0.994 417 Y CA -0.765 57.043 58.100 -0.486 0.000 1.031 417 Y CB 2.187 40.361 38.460 -0.478 0.000 1.246 417 Y HN 0.504 nan 8.280 nan 0.000 0.449 418 G N 3.966 111.962 108.800 -1.340 0.000 2.590 418 G HA2 0.358 4.317 3.960 -0.001 0.000 0.310 418 G HA3 0.358 4.317 3.960 -0.001 0.000 0.310 418 G C -2.502 171.864 174.900 -0.889 0.000 1.347 418 G CA -0.702 43.818 45.100 -0.967 0.000 0.963 418 G HN 0.641 nan 8.290 nan 0.000 0.494 419 Y N 2.151 122.045 120.300 -0.676 0.000 2.518 419 Y HA 0.235 4.784 4.550 -0.001 0.000 0.344 419 Y C 1.636 177.467 175.900 -0.115 0.000 0.982 419 Y CA -0.487 57.377 58.100 -0.394 0.000 1.234 419 Y CB 1.310 39.413 38.460 -0.594 0.000 1.114 419 Y HN 0.704 nan 8.280 nan 0.000 0.515 420 Q N 5.414 125.036 119.800 -0.296 0.000 2.112 420 Q HA -0.148 4.191 4.340 -0.001 0.000 0.206 420 Q C -0.887 174.832 176.000 -0.468 0.000 0.987 420 Q CA 1.890 57.424 55.803 -0.448 0.000 0.858 420 Q CB -0.507 28.070 28.738 -0.269 0.000 0.905 420 Q HN 0.552 nan 8.270 nan 0.000 0.420 421 P HA -0.172 nan 4.420 nan 0.000 0.217 421 P C 0.766 177.962 177.300 -0.173 0.000 1.148 421 P CA 1.199 64.075 63.100 -0.374 0.000 0.828 421 P CB -0.049 31.378 31.700 -0.455 0.000 0.783 422 L N -1.993 119.177 121.223 -0.088 0.000 2.313 422 L HA 0.009 4.348 4.340 -0.001 0.000 0.214 422 L C 2.308 179.186 176.870 0.014 0.000 1.119 422 L CA 0.867 55.741 54.840 0.057 0.000 0.809 422 L CB -0.747 41.422 42.059 0.184 0.000 0.933 422 L HN -0.041 nan 8.230 nan 0.000 0.449 423 A N 0.055 122.807 122.820 -0.113 0.000 1.935 423 A HA -0.121 4.199 4.320 -0.001 0.000 0.214 423 A C 2.351 179.926 177.584 -0.015 0.000 1.178 423 A CA 1.712 53.668 52.037 -0.135 0.000 0.640 423 A CB -0.577 18.103 19.000 -0.533 0.000 0.825 423 A HN 0.434 nan 8.150 nan 0.000 0.447 424 T N -3.401 111.125 114.554 -0.047 0.000 3.057 424 T HA 0.131 4.480 4.350 -0.001 0.000 0.254 424 T C 1.302 176.046 174.700 0.073 0.000 1.094 424 T CA 0.330 62.482 62.100 0.088 0.000 1.088 424 T CB -0.117 68.752 68.868 0.001 0.000 0.934 424 T HN 0.383 nan 8.240 nan 0.000 0.497 425 R N 1.534 122.064 120.500 0.050 0.000 2.609 425 R HA 0.225 4.565 4.340 -0.001 0.000 0.326 425 R C -0.413 175.980 176.300 0.155 0.000 1.090 425 R CA -0.358 55.786 56.100 0.073 0.000 1.072 425 R CB 0.085 30.388 30.300 0.005 0.000 1.330 425 R HN 0.292 nan 8.270 nan 0.000 0.572 426 D N 2.490 123.024 120.400 0.223 0.000 2.382 426 D HA 0.013 4.652 4.640 -0.001 0.000 0.259 426 D C -1.286 175.104 176.300 0.149 0.000 1.224 426 D CA -1.995 52.110 54.000 0.175 0.000 0.894 426 D CB 1.371 42.277 40.800 0.177 0.000 1.127 426 D HN 0.054 nan 8.370 nan 0.000 0.487 427 P HA -0.069 nan 4.420 nan 0.000 0.234 427 P C 0.525 177.796 177.300 -0.047 0.000 1.167 427 P CA 0.652 63.778 63.100 0.044 0.000 0.763 427 P CB 0.340 32.059 31.700 0.033 0.000 0.835 428 K N -0.882 119.429 120.400 -0.149 0.000 2.444 428 K HA 0.199 4.519 4.320 -0.001 0.000 0.193 428 K C 1.705 178.154 176.600 -0.251 0.000 1.024 428 K CA 0.329 56.438 56.287 -0.297 0.000 1.077 428 K CB 0.135 32.192 32.500 -0.738 0.000 0.833 428 K HN 0.223 nan 8.250 nan 0.000 0.517 429 I N -0.958 119.479 120.570 -0.222 0.000 3.565 429 I HA 0.085 4.255 4.170 -0.001 0.000 0.287 429 I C -0.153 175.644 176.117 -0.533 0.000 1.193 429 I CA 0.055 61.084 61.300 -0.451 0.000 1.402 429 I CB 0.586 38.196 38.000 -0.650 0.000 1.284 429 I HN -0.121 nan 8.210 nan 0.000 0.454 430 F N 1.387 121.293 119.950 -0.075 0.000 2.444 430 F HA 0.319 4.846 4.527 -0.001 0.000 0.342 430 F C 0.133 175.905 175.800 -0.047 0.000 1.121 430 F CA -1.065 56.903 58.000 -0.054 0.000 0.997 430 F CB 0.823 39.811 39.000 -0.020 0.000 1.130 430 F HN -0.161 nan 8.300 nan 0.000 0.454 431 D N 1.897 122.368 120.400 0.119 0.000 2.399 431 D HA 0.192 4.831 4.640 -0.001 0.000 0.241 431 D C 0.252 176.595 176.300 0.072 0.000 1.133 431 D CA 0.232 54.269 54.000 0.061 0.000 0.890 431 D CB 0.544 41.355 40.800 0.018 0.000 1.201 431 D HN 0.588 nan 8.370 nan 0.000 0.432 432 R N 1.607 122.136 120.500 0.049 0.000 3.322 432 R HA -0.242 4.098 4.340 -0.001 0.000 0.253 432 R C 1.019 177.362 176.300 0.073 0.000 0.987 432 R CA 0.402 56.529 56.100 0.045 0.000 0.666 432 R CB -1.839 28.467 30.300 0.011 0.000 1.072 432 R HN 0.457 nan 8.270 nan 0.000 0.447 433 A N 0.256 123.141 122.820 0.108 0.000 1.978 433 A HA -0.179 4.141 4.320 -0.001 0.000 0.220 433 A C 1.475 179.155 177.584 0.161 0.000 1.170 433 A CA 1.622 53.740 52.037 0.135 0.000 0.636 433 A CB -0.001 19.103 19.000 0.173 0.000 0.810 433 A HN 0.355 nan 8.150 nan 0.000 0.448 434 D N 0.124 120.630 120.400 0.176 0.000 2.325 434 D HA 0.116 4.756 4.640 -0.001 0.000 0.225 434 D C -0.015 176.512 176.300 0.379 0.000 1.096 434 D CA 0.221 54.384 54.000 0.271 0.000 0.844 434 D CB 0.160 41.066 40.800 0.177 0.000 0.925 434 D HN 0.606 nan 8.370 nan 0.000 0.513 435 E N -0.029 120.303 120.200 0.221 0.000 2.202 435 E HA 0.235 4.584 4.350 -0.001 0.000 0.272 435 E C -0.775 175.752 176.600 -0.121 0.000 0.951 435 E CA -0.879 55.559 56.400 0.064 0.000 0.813 435 E CB 1.943 31.651 29.700 0.014 0.000 1.151 435 E HN -0.081 nan 8.360 nan 0.000 0.398 436 F N 3.192 122.816 119.950 -0.543 0.000 2.413 436 F HA 0.220 4.746 4.527 -0.001 0.000 0.359 436 F C -0.818 174.810 175.800 -0.288 0.000 1.122 436 F CA -0.441 57.179 58.000 -0.633 0.000 1.160 436 F CB 0.466 38.972 39.000 -0.823 0.000 1.146 436 F HN 0.079 nan 8.300 nan 0.000 0.514 437 V N 9.910 129.500 119.914 -0.540 0.000 2.304 437 V HA 0.205 4.325 4.120 -0.001 0.000 0.278 437 V C -1.729 174.099 176.094 -0.443 0.000 1.018 437 V CA -1.340 60.750 62.300 -0.350 0.000 0.814 437 V CB 1.237 32.918 31.823 -0.236 0.000 1.021 437 V HN 0.617 nan 8.190 nan 0.000 0.440 438 P HA -0.176 nan 4.420 nan 0.000 0.216 438 P C 1.233 178.441 177.300 -0.154 0.000 1.150 438 P CA 1.056 63.990 63.100 -0.277 0.000 0.843 438 P CB 0.281 31.930 31.700 -0.085 0.000 0.787 439 E N -0.198 119.925 120.200 -0.129 0.000 2.437 439 E HA -0.061 4.289 4.350 -0.001 0.000 0.189 439 E C 1.730 178.269 176.600 -0.101 0.000 1.054 439 E CA 0.008 56.362 56.400 -0.076 0.000 0.874 439 E CB -0.605 29.056 29.700 -0.065 0.000 1.011 439 E HN 0.204 nan 8.360 nan 0.000 0.474 440 R N 0.310 120.691 120.500 -0.198 0.000 2.105 440 R HA -0.106 4.234 4.340 -0.001 0.000 0.239 440 R C 0.564 176.585 176.300 -0.465 0.000 1.135 440 R CA 1.468 57.332 56.100 -0.393 0.000 0.967 440 R CB -0.137 29.782 30.300 -0.634 0.000 0.861 440 R HN 0.133 nan 8.270 nan 0.000 0.442 441 F N -0.054 119.920 119.950 0.040 0.000 2.639 441 F HA 0.237 4.763 4.527 -0.001 0.000 0.300 441 F C -0.051 175.794 175.800 0.074 0.000 1.109 441 F CA -0.484 57.563 58.000 0.079 0.000 1.335 441 F CB 0.766 39.846 39.000 0.133 0.000 1.014 441 F HN -0.260 nan 8.300 nan 0.000 0.537 442 V N 0.896 120.892 119.914 0.137 0.000 2.555 442 V HA 0.630 4.750 4.120 -0.001 0.000 0.286 442 V C 0.750 176.886 176.094 0.071 0.000 1.044 442 V CA -0.027 62.332 62.300 0.097 0.000 1.026 442 V CB 0.376 32.225 31.823 0.044 0.000 0.981 442 V HN 0.561 nan 8.190 nan 0.000 0.480 443 G N 4.345 113.188 108.800 0.072 0.000 2.756 443 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.678 443 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.678 443 G C 0.486 175.421 174.900 0.058 0.000 1.349 443 G CA 0.177 45.307 45.100 0.051 0.000 0.847 443 G HN 0.969 nan 8.290 nan 0.000 0.548 444 E N -0.580 119.645 120.200 0.042 0.000 2.077 444 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 444 E C 1.722 178.348 176.600 0.043 0.000 0.989 444 E CA 1.718 58.143 56.400 0.041 0.000 0.800 444 E CB -0.102 29.615 29.700 0.028 0.000 0.746 444 E HN 0.474 nan 8.360 nan 0.000 0.452 445 E N 0.910 121.131 120.200 0.034 0.000 2.072 445 E HA -0.065 4.285 4.350 -0.001 0.000 0.190 445 E C 2.302 178.929 176.600 0.044 0.000 0.982 445 E CA 1.151 57.569 56.400 0.029 0.000 0.803 445 E CB -0.606 29.101 29.700 0.012 0.000 0.755 445 E HN 0.485 nan 8.360 nan 0.000 0.453 446 G N 1.467 110.296 108.800 0.049 0.000 2.440 446 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.218 446 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.218 446 G C 1.470 176.496 174.900 0.210 0.000 1.154 446 G CA 0.731 45.873 45.100 0.069 0.000 0.767 446 G HN 0.280 nan 8.290 nan 0.000 0.552 447 E N -0.060 120.246 120.200 0.176 0.000 2.153 447 E HA -0.123 4.226 4.350 -0.001 0.000 0.194 447 E C 2.372 179.041 176.600 0.115 0.000 0.988 447 E CA 0.926 57.421 56.400 0.158 0.000 0.811 447 E CB -0.010 29.750 29.700 0.100 0.000 0.746 447 E HN 0.230 nan 8.360 nan 0.000 0.466 448 K N 1.101 121.559 120.400 0.097 0.000 2.152 448 K HA -0.107 4.212 4.320 -0.001 0.000 0.206 448 K C 1.637 178.294 176.600 0.096 0.000 1.048 448 K CA 0.955 57.281 56.287 0.065 0.000 0.933 448 K CB -0.188 32.342 32.500 0.050 0.000 0.721 448 K HN 0.114 nan 8.250 nan 0.000 0.447 449 L N 0.307 121.652 121.223 0.204 0.000 2.551 449 L HA -0.025 4.315 4.340 -0.001 0.000 0.228 449 L C 1.781 178.895 176.870 0.406 0.000 1.153 449 L CA 0.223 55.264 54.840 0.336 0.000 0.851 449 L CB -0.262 42.031 42.059 0.389 0.000 0.959 449 L HN 0.128 nan 8.230 nan 0.000 0.451 450 L N 0.237 121.574 121.223 0.190 0.000 2.265 450 L HA -0.183 4.156 4.340 -0.001 0.000 0.215 450 L C 2.770 179.582 176.870 -0.098 0.000 1.117 450 L CA 1.009 55.789 54.840 -0.100 0.000 0.782 450 L CB -0.465 41.392 42.059 -0.336 0.000 0.914 450 L HN 0.431 nan 8.230 nan 0.000 0.441 451 R N -0.990 119.428 120.500 -0.137 0.000 2.237 451 R HA -0.141 4.198 4.340 -0.001 0.000 0.219 451 R C 1.249 177.398 176.300 -0.250 0.000 1.080 451 R CA 1.161 57.117 56.100 -0.239 0.000 0.995 451 R CB -0.482 29.620 30.300 -0.330 0.000 0.875 451 R HN 0.456 nan 8.270 nan 0.000 0.462 452 H N 0.186 119.328 119.070 0.120 0.000 2.529 452 H HA 0.246 4.802 4.556 -0.001 0.000 0.277 452 H C -0.219 175.280 175.328 0.284 0.000 1.004 452 H CA -0.166 55.994 56.048 0.188 0.000 1.167 452 H CB 0.658 30.480 29.762 0.101 0.000 1.445 452 H HN -0.049 nan 8.280 nan 0.000 0.554 453 V N 2.695 122.760 119.914 0.251 0.000 2.406 453 V HA 0.084 4.204 4.120 -0.001 0.000 0.272 453 V C 1.016 177.161 176.094 0.085 0.000 1.043 453 V CA 0.024 62.425 62.300 0.169 0.000 0.915 453 V CB 1.520 33.348 31.823 0.009 0.000 0.988 453 V HN 0.282 nan 8.190 nan 0.000 0.466 454 L N 4.877 126.157 121.223 0.095 0.000 3.069 454 L HA 0.128 4.467 4.340 -0.001 0.000 0.271 454 L C 1.887 178.735 176.870 -0.036 0.000 1.201 454 L CA -0.119 54.730 54.840 0.015 0.000 1.015 454 L CB -0.015 42.102 42.059 0.096 0.000 1.371 454 L HN 0.875 nan 8.230 nan 0.000 0.574 455 W N 0.906 122.227 121.300 0.035 0.000 2.364 455 W HA -0.163 4.496 4.660 -0.001 0.000 0.281 455 W C 1.484 178.050 176.519 0.079 0.000 1.219 455 W CA 1.226 58.607 57.345 0.060 0.000 1.220 455 W CB -0.994 28.511 29.460 0.074 0.000 1.127 455 W HN 0.355 nan 8.180 nan 0.000 0.556 456 S N 0.744 115.683 115.700 -1.268 0.000 2.631 456 S HA 0.014 4.483 4.470 -0.001 0.000 0.217 456 S C 0.666 174.948 174.600 -0.530 0.000 0.958 456 S CA 0.424 57.826 58.200 -1.330 0.000 0.920 456 S CB -1.037 61.208 63.200 -1.593 0.000 0.776 456 S HN 0.363 nan 8.310 nan 0.000 0.517 457 N N 0.338 118.862 118.700 -0.293 0.000 2.758 457 N HA -0.085 4.655 4.740 -0.001 0.000 0.248 457 N C -0.116 174.987 175.510 -0.679 0.000 1.076 457 N CA 1.065 54.031 53.050 -0.140 0.000 0.696 457 N CB -1.325 37.184 38.487 0.037 0.000 0.979 457 N HN 0.994 nan 8.380 nan 0.000 0.550 458 G N -1.733 106.409 108.800 -1.097 0.000 2.368 458 G HA2 0.451 4.410 3.960 -0.001 0.000 0.293 458 G HA3 0.451 4.410 3.960 -0.001 0.000 0.293 458 G C -3.328 171.082 174.900 -0.816 0.000 1.467 458 G CA -0.743 43.466 45.100 -1.485 0.000 0.804 458 G HN 0.058 nan 8.290 nan 0.000 0.535 459 P HA 0.205 nan 4.420 nan 0.000 0.268 459 P C 0.435 177.601 177.300 -0.224 0.000 1.205 459 P CA -0.040 62.927 63.100 -0.221 0.000 0.771 459 P CB 1.212 32.839 31.700 -0.122 0.000 0.858 460 E N 1.748 121.848 120.200 -0.167 0.000 2.265 460 E HA -0.148 4.201 4.350 -0.001 0.000 0.196 460 E C 1.212 177.751 176.600 -0.101 0.000 0.996 460 E CA 1.728 58.052 56.400 -0.128 0.000 0.832 460 E CB -0.803 28.816 29.700 -0.135 0.000 0.756 460 E HN 0.494 nan 8.360 nan 0.000 0.491 461 T N -2.567 111.919 114.554 -0.114 0.000 3.113 461 T HA 0.098 4.448 4.350 -0.001 0.000 0.256 461 T C 0.619 175.280 174.700 -0.066 0.000 1.131 461 T CA 0.066 62.117 62.100 -0.081 0.000 1.074 461 T CB 0.028 68.846 68.868 -0.084 0.000 0.944 461 T HN 0.027 nan 8.240 nan 0.000 0.516 462 E N 0.728 120.873 120.200 -0.091 0.000 2.232 462 E HA 0.518 4.867 4.350 -0.001 0.000 0.264 462 E C -0.819 175.736 176.600 -0.075 0.000 0.973 462 E CA -0.724 55.627 56.400 -0.081 0.000 0.849 462 E CB 1.796 31.434 29.700 -0.103 0.000 1.198 462 E HN 0.101 nan 8.360 nan 0.000 0.407 463 T N 1.431 115.952 114.554 -0.054 0.000 2.856 463 T HA 0.392 4.741 4.350 -0.001 0.000 0.283 463 T C -2.628 172.061 174.700 -0.019 0.000 1.008 463 T CA -2.424 59.652 62.100 -0.039 0.000 0.997 463 T CB 1.246 70.089 68.868 -0.042 0.000 0.992 463 T HN 0.145 nan 8.240 nan 0.000 0.454 464 P HA 0.273 nan 4.420 nan 0.000 0.268 464 P C -0.491 176.921 177.300 0.187 0.000 1.205 464 P CA 0.003 63.178 63.100 0.125 0.000 0.771 464 P CB 0.579 32.424 31.700 0.242 0.000 0.858 465 T N -2.558 112.146 114.554 0.250 0.000 2.838 465 T HA 0.298 4.647 4.350 -0.001 0.000 0.292 465 T C 1.117 176.018 174.700 0.335 0.000 1.113 465 T CA -0.416 61.854 62.100 0.284 0.000 1.008 465 T CB 0.871 69.823 68.868 0.140 0.000 1.259 465 T HN 0.143 nan 8.240 nan 0.000 0.520 466 V N -1.194 118.907 119.914 0.311 0.000 2.867 466 V HA 0.236 4.356 4.120 -0.001 0.000 0.260 466 V C 1.961 178.227 176.094 0.286 0.000 1.099 466 V CA 1.807 64.235 62.300 0.214 0.000 1.122 466 V CB -1.410 30.504 31.823 0.151 0.000 0.708 466 V HN 1.074 nan 8.190 nan 0.000 0.490 467 G N 1.259 110.179 108.800 0.200 0.000 2.939 467 G HA2 0.156 4.115 3.960 -0.001 0.000 0.210 467 G HA3 0.156 4.115 3.960 -0.001 0.000 0.210 467 G C 0.415 175.369 174.900 0.091 0.000 1.160 467 G CA 0.376 45.552 45.100 0.127 0.000 0.770 467 G HN 0.782 nan 8.290 nan 0.000 0.543 468 N N -1.489 117.292 118.700 0.136 0.000 2.653 468 N HA 0.399 5.139 4.740 -0.001 0.000 0.294 468 N C 0.070 175.651 175.510 0.119 0.000 1.305 468 N CA -0.988 52.114 53.050 0.086 0.000 0.827 468 N CB 1.012 39.537 38.487 0.063 0.000 1.415 468 N HN -0.318 nan 8.380 nan 0.000 0.546 469 K N -0.572 119.871 120.400 0.072 0.000 2.514 469 K HA 0.145 4.464 4.320 -0.001 0.000 0.207 469 K C -0.286 176.350 176.600 0.060 0.000 1.035 469 K CA -0.150 56.190 56.287 0.088 0.000 1.113 469 K CB -0.070 32.461 32.500 0.051 0.000 0.846 469 K HN 0.673 nan 8.250 nan 0.000 0.491 470 Q N 0.631 120.446 119.800 0.024 0.000 2.373 470 Q HA 0.021 4.361 4.340 -0.001 0.000 0.255 470 Q C -0.301 175.695 176.000 -0.007 0.000 0.980 470 Q CA -0.108 55.659 55.803 -0.060 0.000 0.882 470 Q CB 0.940 29.607 28.738 -0.119 0.000 1.249 470 Q HN 0.275 nan 8.270 nan 0.000 0.438 471 C N 3.813 123.075 119.300 -0.065 0.000 2.419 471 C HA 0.056 4.516 4.460 -0.001 0.000 0.398 471 C C 1.646 176.703 174.990 0.111 0.000 1.498 471 C CA 0.405 59.437 59.018 0.022 0.000 1.494 471 C CB -1.218 26.501 27.740 -0.035 0.000 2.485 471 C HN 0.921 nan 8.230 nan 0.000 0.608 472 A N 4.629 127.529 122.820 0.134 0.000 2.019 472 A HA 0.101 4.420 4.320 -0.001 0.000 0.219 472 A C 2.009 179.776 177.584 0.305 0.000 1.164 472 A CA 1.724 53.882 52.037 0.201 0.000 0.644 472 A CB -0.599 18.368 19.000 -0.055 0.000 0.805 472 A HN 1.436 nan 8.150 nan 0.000 0.449 473 G N -0.946 108.017 108.800 0.272 0.000 3.371 473 G HA2 0.145 4.105 3.960 -0.001 0.000 0.248 473 G HA3 0.145 4.105 3.960 -0.001 0.000 0.248 473 G C 1.070 176.255 174.900 0.475 0.000 1.161 473 G CA 0.500 45.810 45.100 0.351 0.000 0.796 473 G HN 0.551 nan 8.290 nan 0.000 0.539 474 K N 0.735 121.363 120.400 0.380 0.000 2.034 474 K HA -0.190 4.129 4.320 -0.001 0.000 0.214 474 K C 1.652 178.542 176.600 0.485 0.000 1.051 474 K CA 1.964 58.505 56.287 0.423 0.000 0.931 474 K CB -0.008 32.572 32.500 0.134 0.000 0.715 474 K HN 0.125 nan 8.250 nan 0.000 0.446 475 D N -0.304 120.299 120.400 0.339 0.000 2.144 475 D HA -0.146 4.493 4.640 -0.001 0.000 0.200 475 D C 1.672 178.154 176.300 0.303 0.000 0.978 475 D CA 0.811 54.978 54.000 0.279 0.000 0.833 475 D CB -0.257 40.662 40.800 0.198 0.000 0.961 475 D HN 0.239 nan 8.370 nan 0.000 0.470 476 F N 1.435 121.525 119.950 0.233 0.000 2.102 476 F HA -0.216 4.311 4.527 -0.001 0.000 0.298 476 F C 2.188 178.114 175.800 0.209 0.000 1.105 476 F CA 1.049 59.191 58.000 0.236 0.000 1.239 476 F CB -0.179 38.995 39.000 0.291 0.000 0.991 476 F HN -0.228 nan 8.300 nan 0.000 0.474 477 V N -0.325 119.833 119.914 0.407 0.000 2.295 477 V HA -0.305 3.814 4.120 -0.001 0.000 0.246 477 V C 2.371 178.441 176.094 -0.041 0.000 1.049 477 V CA 1.756 64.156 62.300 0.167 0.000 1.024 477 V CB -0.826 31.067 31.823 0.118 0.000 0.648 477 V HN 0.279 nan 8.190 nan 0.000 0.447 478 V N -0.276 119.662 119.914 0.039 0.000 2.343 478 V HA -0.234 3.886 4.120 -0.001 0.000 0.247 478 V C 2.360 178.373 176.094 -0.134 0.000 1.051 478 V CA 2.035 64.303 62.300 -0.053 0.000 1.036 478 V CB -0.587 31.285 31.823 0.081 0.000 0.654 478 V HN 0.520 nan 8.190 nan 0.000 0.451 479 L N 1.168 122.321 121.223 -0.116 0.000 1.994 479 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 479 L C 2.553 179.195 176.870 -0.381 0.000 1.071 479 L CA 2.665 57.381 54.840 -0.207 0.000 0.745 479 L CB -0.701 41.272 42.059 -0.143 0.000 0.892 479 L HN 0.315 nan 8.230 nan 0.000 0.431 480 V N -2.234 117.414 119.914 -0.443 0.000 2.515 480 V HA -0.070 4.050 4.120 -0.001 0.000 0.250 480 V C 2.492 178.392 176.094 -0.325 0.000 1.058 480 V CA 1.374 63.355 62.300 -0.532 0.000 1.064 480 V CB -1.811 29.766 31.823 -0.409 0.000 0.675 480 V HN 0.459 nan 8.190 nan 0.000 0.461 481 A N 0.881 123.613 122.820 -0.147 0.000 1.902 481 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 481 A C 2.415 179.872 177.584 -0.212 0.000 1.181 481 A CA 1.931 53.900 52.037 -0.114 0.000 0.623 481 A CB -0.558 18.391 19.000 -0.085 0.000 0.818 481 A HN 0.582 nan 8.150 nan 0.000 0.443 482 R N -0.520 119.819 120.500 -0.268 0.000 2.075 482 R HA 0.006 4.346 4.340 -0.001 0.000 0.232 482 R C 2.016 178.106 176.300 -0.350 0.000 1.126 482 R CA 1.380 57.318 56.100 -0.269 0.000 0.963 482 R CB -0.488 29.659 30.300 -0.254 0.000 0.858 482 R HN 0.500 nan 8.270 nan 0.000 0.435 483 L N -0.364 120.518 121.223 -0.568 0.000 2.131 483 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 483 L C 2.267 178.797 176.870 -0.566 0.000 1.092 483 L CA 0.910 55.272 54.840 -0.796 0.000 0.759 483 L CB -0.416 40.760 42.059 -1.471 0.000 0.903 483 L HN 0.141 nan 8.230 nan 0.000 0.435 484 F N 0.521 120.074 119.950 -0.662 0.000 2.102 484 F HA -0.188 4.339 4.527 -0.001 0.000 0.298 484 F C 2.276 177.917 175.800 -0.265 0.000 1.105 484 F CA 1.507 59.293 58.000 -0.356 0.000 1.239 484 F CB -0.419 38.100 39.000 -0.801 0.000 0.991 484 F HN -0.257 nan 8.300 nan 0.000 0.474 485 V N 0.750 120.483 119.914 -0.301 0.000 2.343 485 V HA -0.306 3.813 4.120 -0.001 0.000 0.247 485 V C 2.502 178.512 176.094 -0.139 0.000 1.051 485 V CA 2.062 64.222 62.300 -0.234 0.000 1.036 485 V CB -0.671 31.128 31.823 -0.041 0.000 0.654 485 V HN 0.354 nan 8.190 nan 0.000 0.451 486 I N -0.034 120.444 120.570 -0.152 0.000 2.179 486 I HA -0.247 3.923 4.170 -0.001 0.000 0.242 486 I C 2.635 178.660 176.117 -0.154 0.000 1.088 486 I CA 1.732 62.960 61.300 -0.119 0.000 1.357 486 I CB -0.332 37.572 38.000 -0.161 0.000 1.051 486 I HN 0.318 nan 8.210 nan 0.000 0.409 487 E N 1.392 121.492 120.200 -0.166 0.000 2.085 487 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 487 E C 2.033 178.375 176.600 -0.429 0.000 0.994 487 E CA 1.509 57.818 56.400 -0.151 0.000 0.801 487 E CB -0.224 29.551 29.700 0.126 0.000 0.743 487 E HN 0.438 nan 8.360 nan 0.000 0.453 488 I N -0.639 119.552 120.570 -0.632 0.000 2.142 488 I HA -0.245 3.924 4.170 -0.001 0.000 0.240 488 I C 1.545 177.211 176.117 -0.751 0.000 1.078 488 I CA 1.096 61.820 61.300 -0.960 0.000 1.343 488 I CB -0.231 37.028 38.000 -1.236 0.000 1.046 488 I HN 0.093 nan 8.210 nan 0.000 0.405 489 F N 0.471 120.256 119.950 -0.275 0.000 2.710 489 F HA 0.073 4.600 4.527 -0.001 0.000 0.298 489 F C 2.370 178.058 175.800 -0.187 0.000 1.137 489 F CA 0.410 58.304 58.000 -0.177 0.000 1.444 489 F CB -0.456 38.473 39.000 -0.118 0.000 1.111 489 F HN -0.133 nan 8.300 nan 0.000 0.580 490 R N -0.058 120.377 120.500 -0.107 0.000 2.148 490 R HA -0.040 4.300 4.340 -0.001 0.000 0.227 490 R C 1.996 178.154 176.300 -0.236 0.000 1.103 490 R CA 1.014 57.032 56.100 -0.135 0.000 0.983 490 R CB -0.113 30.109 30.300 -0.130 0.000 0.874 490 R HN 0.270 nan 8.270 nan 0.000 0.451 491 R N -1.240 118.991 120.500 -0.447 0.000 2.146 491 R HA 0.092 4.432 4.340 -0.001 0.000 0.206 491 R C -0.145 175.702 176.300 -0.755 0.000 1.049 491 R CA 0.635 56.296 56.100 -0.732 0.000 1.029 491 R CB 0.401 29.950 30.300 -1.252 0.000 0.949 491 R HN 0.054 nan 8.270 nan 0.000 0.471 492 Y N 0.004 120.161 120.300 -0.237 0.000 2.446 492 Y HA 0.215 4.765 4.550 -0.001 0.000 0.345 492 Y C 0.400 176.307 175.900 0.011 0.000 0.984 492 Y CA -1.477 56.521 58.100 -0.170 0.000 1.058 492 Y CB 1.412 39.692 38.460 -0.301 0.000 1.220 492 Y HN -0.181 nan 8.280 nan 0.000 0.455 493 D N 0.570 121.088 120.400 0.196 0.000 2.194 493 D HA 0.010 4.649 4.640 -0.001 0.000 0.204 493 D C 0.152 176.617 176.300 0.275 0.000 0.964 493 D CA 1.215 55.327 54.000 0.187 0.000 0.846 493 D CB 0.293 41.141 40.800 0.079 0.000 0.962 493 D HN 0.473 nan 8.370 nan 0.000 0.490 494 S N -1.072 114.772 115.700 0.240 0.000 2.615 494 S HA 0.613 5.082 4.470 -0.001 0.000 0.268 494 S C -1.173 173.542 174.600 0.192 0.000 1.146 494 S CA -1.178 57.189 58.200 0.279 0.000 0.818 494 S CB 1.347 64.569 63.200 0.037 0.000 1.111 494 S HN 0.124 nan 8.310 nan 0.000 0.465 495 F N -1.098 118.957 119.950 0.175 0.000 2.686 495 F HA 0.893 5.419 4.527 -0.001 0.000 0.311 495 F C -1.873 174.110 175.800 0.306 0.000 1.128 495 F CA -0.828 57.201 58.000 0.048 0.000 0.946 495 F CB 0.911 39.799 39.000 -0.185 0.000 1.336 495 F HN 0.495 nan 8.300 nan 0.000 0.457 496 D N 1.748 122.417 120.400 0.448 0.000 2.575 496 D HA 0.611 5.251 4.640 -0.001 0.000 0.236 496 D C -0.895 175.639 176.300 0.391 0.000 1.075 496 D CA -0.072 54.131 54.000 0.339 0.000 0.860 496 D CB 2.760 43.702 40.800 0.237 0.000 1.475 496 D HN 0.765 nan 8.370 nan 0.000 0.474 497 I N -2.111 118.608 120.570 0.248 0.000 2.846 497 I HA 0.714 4.884 4.170 -0.001 0.000 0.307 497 I C -0.650 175.510 176.117 0.071 0.000 1.053 497 I CA -0.611 60.774 61.300 0.142 0.000 1.050 497 I CB 2.472 40.524 38.000 0.088 0.000 1.239 497 I HN 0.202 nan 8.210 nan 0.000 0.439 498 E N 3.264 123.484 120.200 0.034 0.000 2.321 498 E HA 0.491 4.841 4.350 -0.001 0.000 0.281 498 E C -1.787 174.821 176.600 0.012 0.000 0.910 498 E CA -0.836 55.581 56.400 0.029 0.000 0.770 498 E CB 2.381 32.107 29.700 0.044 0.000 1.225 498 E HN 0.640 nan 8.360 nan 0.000 0.417 499 V N 2.914 122.836 119.914 0.014 0.000 2.572 499 V HA 0.399 4.519 4.120 -0.001 0.000 0.291 499 V C 0.821 176.928 176.094 0.021 0.000 1.039 499 V CA 0.443 62.752 62.300 0.015 0.000 1.055 499 V CB 1.124 32.959 31.823 0.019 0.000 0.969 499 V HN 0.697 nan 8.190 nan 0.000 0.482 500 G N 3.047 111.860 108.800 0.022 0.000 2.389 500 G HA2 0.662 4.621 3.960 -0.001 0.000 0.328 500 G HA3 0.662 4.621 3.960 -0.001 0.000 0.328 500 G C -0.208 174.707 174.900 0.025 0.000 1.133 500 G CA -0.264 44.851 45.100 0.025 0.000 0.891 500 G HN 0.814 nan 8.290 nan 0.000 0.485 501 T N -1.622 112.947 114.554 0.024 0.000 2.912 501 T HA 0.804 5.153 4.350 -0.001 0.000 0.288 501 T C -0.019 174.694 174.700 0.022 0.000 1.030 501 T CA -0.411 61.703 62.100 0.024 0.000 1.020 501 T CB 1.817 70.699 68.868 0.023 0.000 1.056 501 T HN 1.409 nan 8.240 nan 0.000 0.480 502 S N 0.796 116.509 115.700 0.022 0.000 2.588 502 S HA 0.583 5.053 4.470 -0.001 0.000 0.269 502 S C -2.475 172.137 174.600 0.020 0.000 1.157 502 S CA -1.176 57.036 58.200 0.020 0.000 0.824 502 S CB 1.030 64.242 63.200 0.020 0.000 1.126 502 S HN 0.431 nan 8.310 nan 0.000 0.464 503 P HA -0.006 nan 4.420 nan 0.000 0.217 503 P C 0.868 178.179 177.300 0.020 0.000 1.151 503 P CA 1.182 64.292 63.100 0.016 0.000 0.849 503 P CB -0.077 31.631 31.700 0.013 0.000 0.787 504 L N -2.057 119.179 121.223 0.022 0.000 2.645 504 L HA 0.337 4.677 4.340 -0.001 0.000 0.234 504 L C 0.965 177.853 176.870 0.031 0.000 1.165 504 L CA -0.101 54.755 54.840 0.027 0.000 0.944 504 L CB -0.873 41.203 42.059 0.027 0.000 1.149 504 L HN 0.089 nan 8.230 nan 0.000 0.446 505 G N -0.383 108.435 108.800 0.031 0.000 2.440 505 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.684 505 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.684 505 G C -0.570 174.349 174.900 0.031 0.000 1.309 505 G CA -0.384 44.736 45.100 0.034 0.000 0.931 505 G HN 0.175 nan 8.290 nan 0.000 0.612 506 S N -1.196 114.523 115.700 0.033 0.000 2.687 506 S HA 0.897 5.366 4.470 -0.001 0.000 0.283 506 S C 0.054 174.672 174.600 0.031 0.000 1.170 506 S CA 0.371 58.589 58.200 0.031 0.000 1.008 506 S CB 2.137 65.356 63.200 0.032 0.000 1.026 506 S HN 2.117 nan 8.310 nan 0.000 0.541 507 S N 0.303 116.021 115.700 0.029 0.000 2.533 507 S HA 0.491 4.961 4.470 -0.001 0.000 0.271 507 S C -1.160 173.458 174.600 0.029 0.000 1.143 507 S CA -0.715 57.504 58.200 0.032 0.000 0.891 507 S CB 1.269 64.485 63.200 0.027 0.000 1.105 507 S HN 0.767 nan 8.310 nan 0.000 0.468 508 V N 5.416 125.353 119.914 0.037 0.000 2.508 508 V HA 0.324 4.444 4.120 -0.001 0.000 0.281 508 V C 0.433 176.506 176.094 -0.035 0.000 1.041 508 V CA -0.114 62.182 62.300 -0.007 0.000 1.016 508 V CB 0.348 32.154 31.823 -0.028 0.000 0.984 508 V HN 0.760 nan 8.190 nan 0.000 0.478 509 N N 3.130 121.788 118.700 -0.069 0.000 2.404 509 N HA 0.530 5.269 4.740 -0.001 0.000 0.297 509 N C -1.071 174.349 175.510 -0.150 0.000 1.163 509 N CA -0.575 52.441 53.050 -0.057 0.000 0.864 509 N CB 2.195 40.701 38.487 0.031 0.000 1.247 509 N HN 0.420 nan 8.380 nan 0.000 0.510 510 F N 0.616 120.609 119.950 0.071 0.000 2.410 510 F HA 0.111 4.638 4.527 -0.001 0.000 0.348 510 F C 1.785 177.614 175.800 0.049 0.000 1.106 510 F CA -0.315 57.712 58.000 0.044 0.000 1.163 510 F CB 1.152 40.139 39.000 -0.023 0.000 1.129 510 F HN 0.515 nan 8.300 nan 0.000 0.516 511 S N 0.060 115.910 115.700 0.250 0.000 2.511 511 S HA 0.192 4.662 4.470 -0.001 0.000 0.214 511 S C 0.327 175.009 174.600 0.136 0.000 0.997 511 S CA -0.083 58.212 58.200 0.158 0.000 0.908 511 S CB 0.345 63.616 63.200 0.118 0.000 0.803 511 S HN 0.458 nan 8.310 nan 0.000 0.504 512 S N 0.152 115.950 115.700 0.164 0.000 2.543 512 S HA 0.667 5.137 4.470 -0.001 0.000 0.271 512 S C -1.820 172.771 174.600 -0.015 0.000 1.148 512 S CA -0.772 57.474 58.200 0.077 0.000 0.914 512 S CB 1.190 64.443 63.200 0.090 0.000 1.096 512 S HN 0.380 nan 8.310 nan 0.000 0.471 513 L N 4.694 125.822 121.223 -0.159 0.000 2.442 513 L HA 0.512 4.852 4.340 -0.001 0.000 0.261 513 L C -0.194 176.551 176.870 -0.208 0.000 1.000 513 L CA -0.444 54.134 54.840 -0.436 0.000 0.882 513 L CB 1.457 43.056 42.059 -0.767 0.000 1.207 513 L HN 0.557 nan 8.230 nan 0.000 0.443 514 R N 3.127 123.568 120.500 -0.099 0.000 2.272 514 R HA 0.238 4.578 4.340 -0.001 0.000 0.334 514 R C -0.257 176.123 176.300 0.134 0.000 1.117 514 R CA -0.431 55.674 56.100 0.009 0.000 0.966 514 R CB 0.520 30.802 30.300 -0.030 0.000 1.049 514 R HN 0.381 nan 8.270 nan 0.000 0.477 515 K N 1.836 122.325 120.400 0.149 0.000 2.382 515 K HA 0.117 4.437 4.320 -0.001 0.000 0.275 515 K C 0.599 177.221 176.600 0.037 0.000 1.009 515 K CA -0.197 56.169 56.287 0.132 0.000 0.970 515 K CB 0.798 33.340 32.500 0.070 0.000 0.934 515 K HN 0.517 nan 8.250 nan 0.000 0.479 516 A N 0.000 122.808 122.820 -0.021 0.000 2.254 516 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 516 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 516 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 516 A HN 0.000 nan 8.150 nan 0.000 0.486