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 2rcl_1_B DATA FIRST_RESID 52 DATA SEQUENCE LPIRNIPGNY GLPIVGPIKD RWDYFYDQGA EEFFKSRIRK YNSTVYRVNM DATA SEQUENCE PPGAFIAENP QVVALLDGKS FPVLFDVDKV EKKDLFTGTY 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 0.000 176.821 176.870 -0.082 0.000 1.165 52 L CA 0.000 54.807 54.840 -0.054 0.000 0.813 52 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 53 P HA 0.238 nan 4.420 nan 0.000 0.271 53 P C -0.676 176.514 177.300 -0.183 0.000 1.226 53 P CA 0.356 63.389 63.100 -0.111 0.000 0.765 53 P CB 0.597 32.240 31.700 -0.095 0.000 0.835 54 I N 4.203 124.681 120.570 -0.153 0.000 2.436 54 I HA 0.148 4.317 4.170 -0.001 0.000 0.289 54 I C 1.228 177.234 176.117 -0.185 0.000 1.083 54 I CA 0.364 61.553 61.300 -0.185 0.000 1.372 54 I CB 0.140 38.078 38.000 -0.105 0.000 1.408 54 I HN 0.197 nan 8.210 nan 0.000 0.516 55 R N 4.432 124.755 120.500 -0.295 0.000 2.803 55 R HA 0.438 4.778 4.340 -0.001 0.000 0.276 55 R C -0.518 175.788 176.300 0.009 0.000 0.978 55 R CA -1.116 54.884 56.100 -0.166 0.000 0.939 55 R CB 1.172 31.344 30.300 -0.213 0.000 1.179 55 R HN 0.459 nan 8.270 nan 0.000 0.472 56 N N 1.536 120.282 118.700 0.076 0.000 2.454 56 N HA 0.057 4.797 4.740 -0.001 0.000 0.254 56 N C -0.141 175.513 175.510 0.240 0.000 1.228 56 N CA 0.347 53.472 53.050 0.125 0.000 0.900 56 N CB 0.540 39.062 38.487 0.060 0.000 1.089 56 N HN 0.383 nan 8.380 nan 0.000 0.449 57 I N 3.893 124.575 120.570 0.186 0.000 2.505 57 I HA 0.064 4.233 4.170 -0.001 0.000 0.287 57 I C -1.493 174.576 176.117 -0.079 0.000 1.104 57 I CA -1.282 60.038 61.300 0.034 0.000 1.387 57 I CB 0.242 38.192 38.000 -0.083 0.000 1.404 57 I HN 0.258 nan 8.210 nan 0.000 0.528 58 P HA 0.344 nan 4.420 nan 0.000 0.275 58 P C 0.095 177.014 177.300 -0.635 0.000 1.266 58 P CA 0.179 63.107 63.100 -0.287 0.000 0.793 58 P CB 0.848 32.426 31.700 -0.204 0.000 1.074 59 G N 0.001 108.258 108.800 -0.904 0.000 2.663 59 G HA2 0.028 3.987 3.960 -0.001 0.000 0.686 59 G HA3 0.028 3.987 3.960 -0.001 0.000 0.686 59 G C -1.161 173.452 174.900 -0.478 0.000 1.288 59 G CA -0.410 44.109 45.100 -0.968 0.000 0.836 59 G HN 1.063 nan 8.290 nan 0.000 0.584 60 N N -1.331 117.142 118.700 -0.378 0.000 2.708 60 N HA 0.344 5.084 4.740 -0.001 0.000 0.257 60 N C -0.011 175.282 175.510 -0.363 0.000 1.373 60 N CA -0.987 51.817 53.050 -0.410 0.000 0.843 60 N CB 0.964 39.347 38.487 -0.173 0.000 1.503 60 N HN 0.539 nan 8.380 nan 0.000 0.504 61 Y N 0.141 120.437 120.300 -0.007 0.000 2.490 61 Y HA 0.257 4.806 4.550 -0.001 0.000 0.281 61 Y C 1.832 177.723 175.900 -0.015 0.000 1.174 61 Y CA 0.579 58.675 58.100 -0.006 0.000 1.295 61 Y CB -0.128 38.324 38.460 -0.012 0.000 1.062 61 Y HN 0.942 nan 8.280 nan 0.000 0.522 62 G N 0.916 109.761 108.800 0.075 0.000 2.698 62 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.233 62 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.233 62 G C -0.561 174.360 174.900 0.035 0.000 1.352 62 G CA -0.664 44.457 45.100 0.036 0.000 0.879 62 G HN 0.151 nan 8.290 nan 0.000 0.567 63 L N 2.426 123.652 121.223 0.005 0.000 2.461 63 L HA 0.355 4.694 4.340 -0.001 0.000 0.272 63 L C -1.170 175.691 176.870 -0.015 0.000 1.197 63 L CA -1.267 53.571 54.840 -0.005 0.000 0.836 63 L CB 0.307 42.355 42.059 -0.018 0.000 1.105 63 L HN 0.507 nan 8.230 nan 0.000 0.477 64 P HA 0.149 nan 4.420 nan 0.000 0.269 64 P C 0.801 178.063 177.300 -0.064 0.000 1.209 64 P CA -0.074 63.003 63.100 -0.038 0.000 0.776 64 P CB 1.154 32.835 31.700 -0.033 0.000 0.876 65 I N -0.529 119.985 120.570 -0.093 0.000 4.608 65 I HA -0.391 3.779 4.170 -0.001 0.000 0.051 65 I C 1.972 178.000 176.117 -0.148 0.000 0.619 65 I CA 1.973 63.195 61.300 -0.131 0.000 0.844 65 I CB -1.910 36.019 38.000 -0.118 0.000 0.772 65 I HN 0.097 nan 8.210 nan 0.000 0.161 66 V N 1.147 120.987 119.914 -0.123 0.000 2.295 66 V HA -0.180 3.939 4.120 -0.001 0.000 0.246 66 V C 2.518 178.520 176.094 -0.152 0.000 1.049 66 V CA 2.575 64.786 62.300 -0.149 0.000 1.024 66 V CB -1.474 30.287 31.823 -0.103 0.000 0.648 66 V HN 0.710 nan 8.190 nan 0.000 0.447 67 G N 1.137 109.884 108.800 -0.089 0.000 2.514 67 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.217 67 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.217 67 G C -0.093 174.770 174.900 -0.060 0.000 1.198 67 G CA 1.387 46.458 45.100 -0.049 0.000 0.780 67 G HN 0.531 nan 8.290 nan 0.000 0.565 68 P HA -0.098 nan 4.420 nan 0.000 0.216 68 P C 1.878 179.080 177.300 -0.163 0.000 1.153 68 P CA 0.983 64.026 63.100 -0.095 0.000 0.858 68 P CB -0.060 31.568 31.700 -0.120 0.000 0.789 69 I N -0.280 120.133 120.570 -0.261 0.000 2.315 69 I HA -0.169 4.001 4.170 -0.001 0.000 0.248 69 I C 2.302 178.064 176.117 -0.592 0.000 1.117 69 I CA 1.430 62.453 61.300 -0.462 0.000 1.404 69 I CB -1.540 36.092 38.000 -0.613 0.000 1.071 69 I HN 0.059 nan 8.210 nan 0.000 0.419 70 K N 0.935 121.102 120.400 -0.390 0.000 2.057 70 K HA -0.193 4.126 4.320 -0.001 0.000 0.206 70 K C 1.684 178.293 176.600 0.016 0.000 1.050 70 K CA 1.587 57.752 56.287 -0.202 0.000 0.935 70 K CB 0.057 32.489 32.500 -0.115 0.000 0.715 70 K HN 0.141 nan 8.250 nan 0.000 0.439 71 D N 0.181 120.601 120.400 0.033 0.000 2.144 71 D HA -0.159 4.481 4.640 -0.001 0.000 0.199 71 D C 1.922 178.295 176.300 0.121 0.000 0.984 71 D CA 0.820 54.934 54.000 0.190 0.000 0.834 71 D CB -0.082 40.836 40.800 0.198 0.000 0.955 71 D HN 0.207 nan 8.370 nan 0.000 0.465 72 R N -0.254 120.234 120.500 -0.019 0.000 2.115 72 R HA -0.118 4.221 4.340 -0.001 0.000 0.230 72 R C 1.885 178.339 176.300 0.256 0.000 1.111 72 R CA 0.778 56.847 56.100 -0.050 0.000 0.976 72 R CB -0.203 30.083 30.300 -0.023 0.000 0.870 72 R HN 0.194 nan 8.270 nan 0.000 0.445 73 W N 1.660 123.056 121.300 0.160 0.000 2.381 73 W HA -0.108 4.552 4.660 -0.001 0.000 0.301 73 W C 1.784 178.424 176.519 0.202 0.000 1.205 73 W CA 0.489 58.016 57.345 0.303 0.000 1.285 73 W CB -0.928 28.685 29.460 0.254 0.000 1.133 73 W HN 0.137 nan 8.180 nan 0.000 0.521 74 D N -1.173 119.448 120.400 0.368 0.000 2.092 74 D HA -0.235 4.404 4.640 -0.001 0.000 0.193 74 D C 1.897 178.264 176.300 0.112 0.000 0.994 74 D CA 1.558 55.723 54.000 0.275 0.000 0.828 74 D CB -1.072 39.949 40.800 0.368 0.000 0.963 74 D HN 0.137 nan 8.370 nan 0.000 0.450 75 Y N 0.070 120.169 120.300 -0.335 0.000 2.069 75 Y HA -0.301 4.249 4.550 -0.001 0.000 0.278 75 Y C 2.201 177.702 175.900 -0.665 0.000 1.175 75 Y CA 1.845 59.392 58.100 -0.921 0.000 1.134 75 Y CB -0.472 37.075 38.460 -1.522 0.000 0.965 75 Y HN -0.042 nan 8.280 nan 0.000 0.498 76 F N -3.097 116.663 119.950 -0.317 0.000 2.317 76 F HA -0.069 4.457 4.527 -0.000 0.000 0.290 76 F C 1.404 176.850 175.800 -0.591 0.000 1.075 76 F CA 0.829 58.467 58.000 -0.603 0.000 1.380 76 F CB -0.232 38.135 39.000 -1.054 0.000 1.093 76 F HN -0.009 nan 8.300 nan 0.000 0.524 77 Y N -0.990 119.431 120.300 0.202 0.000 2.583 77 Y HA 0.048 4.598 4.550 -0.001 0.000 0.270 77 Y C 1.764 177.695 175.900 0.052 0.000 1.113 77 Y CA -0.212 57.946 58.100 0.097 0.000 1.307 77 Y CB -0.334 38.146 38.460 0.033 0.000 1.369 77 Y HN -0.226 nan 8.280 nan 0.000 0.506 78 D N -0.044 120.496 120.400 0.234 0.000 2.347 78 D HA -0.057 4.582 4.640 -0.001 0.000 0.215 78 D C 1.144 177.499 176.300 0.093 0.000 0.976 78 D CA 1.037 55.126 54.000 0.149 0.000 0.884 78 D CB 0.258 41.159 40.800 0.169 0.000 0.915 78 D HN 0.560 nan 8.370 nan 0.000 0.526 79 Q N -0.823 119.017 119.800 0.066 0.000 2.506 79 Q HA 0.336 4.675 4.340 -0.001 0.000 0.239 79 Q C 0.680 176.658 176.000 -0.036 0.000 0.782 79 Q CA 0.367 56.186 55.803 0.027 0.000 0.972 79 Q CB 2.052 30.824 28.738 0.057 0.000 1.304 79 Q HN 0.146 nan 8.270 nan 0.000 0.534 80 G N 0.932 109.654 108.800 -0.130 0.000 2.712 80 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.686 80 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.686 80 G C 0.439 175.100 174.900 -0.399 0.000 1.321 80 G CA -0.189 44.758 45.100 -0.257 0.000 0.813 80 G HN 0.316 nan 8.290 nan 0.000 0.599 81 A N -0.073 122.371 122.820 -0.627 0.000 1.883 81 A HA -0.025 4.295 4.320 -0.001 0.000 0.217 81 A C 2.145 179.555 177.584 -0.289 0.000 1.186 81 A CA 2.503 54.093 52.037 -0.745 0.000 0.624 81 A CB -0.500 18.122 19.000 -0.630 0.000 0.822 81 A HN 1.052 nan 8.150 nan 0.000 0.444 82 E N -0.847 119.308 120.200 -0.076 0.000 2.047 82 E HA -0.245 4.104 4.350 -0.001 0.000 0.191 82 E C 2.046 178.711 176.600 0.108 0.000 0.987 82 E CA 1.443 57.911 56.400 0.113 0.000 0.799 82 E CB -0.086 29.718 29.700 0.173 0.000 0.752 82 E HN 0.591 nan 8.360 nan 0.000 0.449 83 E N 0.074 120.297 120.200 0.037 0.000 2.106 83 E HA -0.169 4.180 4.350 -0.001 0.000 0.192 83 E C 1.697 178.303 176.600 0.012 0.000 0.984 83 E CA 0.833 57.253 56.400 0.032 0.000 0.806 83 E CB -0.478 29.230 29.700 0.014 0.000 0.750 83 E HN 0.311 nan 8.360 nan 0.000 0.458 84 F N -0.037 119.781 119.950 -0.221 0.000 2.043 84 F HA -0.266 4.260 4.527 -0.001 0.000 0.297 84 F C 1.636 177.299 175.800 -0.227 0.000 1.118 84 F CA 1.896 59.706 58.000 -0.317 0.000 1.202 84 F CB -0.440 38.221 39.000 -0.565 0.000 0.965 84 F HN 0.073 nan 8.300 nan 0.000 0.482 85 F N 0.609 120.627 119.950 0.113 0.000 2.206 85 F HA -0.027 4.500 4.527 -0.001 0.000 0.298 85 F C 2.305 178.177 175.800 0.121 0.000 1.090 85 F CA 1.320 59.401 58.000 0.135 0.000 1.323 85 F CB -0.959 38.138 39.000 0.163 0.000 1.028 85 F HN -0.110 nan 8.300 nan 0.000 0.492 86 K N 0.134 120.679 120.400 0.242 0.000 2.155 86 K HA -0.095 4.225 4.320 -0.001 0.000 0.203 86 K C 2.205 178.836 176.600 0.052 0.000 1.052 86 K CA 1.471 57.854 56.287 0.160 0.000 0.948 86 K CB -0.312 32.268 32.500 0.132 0.000 0.728 86 K HN 0.282 nan 8.250 nan 0.000 0.448 87 S N 0.922 116.603 115.700 -0.032 0.000 2.406 87 S HA -0.076 4.393 4.470 -0.001 0.000 0.228 87 S C 1.935 176.398 174.600 -0.228 0.000 1.020 87 S CA 0.578 58.708 58.200 -0.117 0.000 0.965 87 S CB -0.105 63.013 63.200 -0.137 0.000 0.798 87 S HN 0.217 nan 8.310 nan 0.000 0.488 88 R N 0.607 120.934 120.500 -0.289 0.000 2.127 88 R HA 0.337 4.677 4.340 -0.001 0.000 0.217 88 R C 2.180 178.246 176.300 -0.390 0.000 1.074 88 R CA 0.950 56.709 56.100 -0.568 0.000 0.991 88 R CB -0.465 29.357 30.300 -0.796 0.000 0.895 88 R HN 0.405 nan 8.270 nan 0.000 0.450 89 I N 0.672 121.261 120.570 0.032 0.000 2.163 89 I HA -0.334 3.835 4.170 -0.001 0.000 0.243 89 I C 2.394 178.546 176.117 0.058 0.000 1.085 89 I CA 1.544 62.966 61.300 0.203 0.000 1.347 89 I CB -0.198 37.952 38.000 0.249 0.000 1.044 89 I HN 0.156 nan 8.210 nan 0.000 0.408 90 R N 0.511 120.998 120.500 -0.022 0.000 2.062 90 R HA -0.176 4.164 4.340 -0.001 0.000 0.231 90 R C 2.382 178.610 176.300 -0.119 0.000 1.136 90 R CA 1.259 57.331 56.100 -0.046 0.000 0.948 90 R CB -0.383 29.886 30.300 -0.051 0.000 0.845 90 R HN 0.289 nan 8.270 nan 0.000 0.430 91 K N 0.219 120.458 120.400 -0.269 0.000 2.044 91 K HA -0.202 4.117 4.320 -0.001 0.000 0.210 91 K C 1.534 177.915 176.600 -0.365 0.000 1.049 91 K CA 1.750 57.784 56.287 -0.421 0.000 0.927 91 K CB -0.079 31.974 32.500 -0.744 0.000 0.713 91 K HN 0.164 nan 8.250 nan 0.000 0.443 92 Y N 0.098 120.313 120.300 -0.141 0.000 2.511 92 Y HA 0.131 4.680 4.550 -0.001 0.000 0.279 92 Y C 0.128 176.028 175.900 0.000 0.000 1.157 92 Y CA 0.334 58.380 58.100 -0.089 0.000 1.300 92 Y CB -0.303 38.071 38.460 -0.143 0.000 1.052 92 Y HN 0.256 nan 8.280 nan 0.000 0.529 93 N N -0.223 118.555 118.700 0.131 0.000 2.735 93 N HA -0.201 4.538 4.740 -0.001 0.000 0.248 93 N C -0.495 175.126 175.510 0.185 0.000 1.083 93 N CA 0.770 53.897 53.050 0.128 0.000 0.703 93 N CB -1.082 37.465 38.487 0.099 0.000 1.005 93 N HN 0.143 nan 8.380 nan 0.000 0.550 94 S N -1.634 114.209 115.700 0.238 0.000 2.533 94 S HA 0.486 4.956 4.470 -0.001 0.000 0.271 94 S C 0.791 175.563 174.600 0.286 0.000 1.143 94 S CA -0.120 58.238 58.200 0.263 0.000 0.891 94 S CB 1.320 64.672 63.200 0.254 0.000 1.105 94 S HN 0.278 nan 8.310 nan 0.000 0.468 95 T N 0.389 115.058 114.554 0.191 0.000 3.107 95 T HA 0.307 4.656 4.350 -0.001 0.000 0.249 95 T C 0.182 174.831 174.700 -0.085 0.000 1.096 95 T CA 0.076 62.247 62.100 0.118 0.000 1.012 95 T CB -0.152 68.788 68.868 0.121 0.000 0.977 95 T HN 0.325 nan 8.240 nan 0.000 0.527 96 V N 2.773 122.573 119.914 -0.190 0.000 2.483 96 V HA 0.678 4.797 4.120 -0.001 0.000 0.297 96 V C -1.028 174.791 176.094 -0.458 0.000 1.027 96 V CA -1.194 60.803 62.300 -0.506 0.000 0.855 96 V CB 0.751 32.066 31.823 -0.848 0.000 0.995 96 V HN 0.604 nan 8.190 nan 0.000 0.424 97 Y N 2.298 122.410 120.300 -0.313 0.000 2.656 97 Y HA 0.731 5.281 4.550 -0.001 0.000 0.334 97 Y C -0.542 175.202 175.900 -0.261 0.000 1.179 97 Y CA -1.820 56.068 58.100 -0.353 0.000 1.050 97 Y CB 1.162 39.400 38.460 -0.371 0.000 1.308 97 Y HN 0.434 nan 8.280 nan 0.000 0.456 98 R N 1.431 121.870 120.500 -0.101 0.000 2.390 98 R HA 0.681 5.021 4.340 -0.001 0.000 0.291 98 R C -1.240 175.058 176.300 -0.004 0.000 1.070 98 R CA -0.820 55.189 56.100 -0.153 0.000 1.014 98 R CB 1.654 31.603 30.300 -0.585 0.000 1.007 98 R HN 0.657 nan 8.270 nan 0.000 0.466 99 V N 2.661 122.708 119.914 0.222 0.000 3.077 99 V HA 0.209 4.329 4.120 -0.001 0.000 0.299 99 V C -1.355 174.992 176.094 0.422 0.000 1.276 99 V CA -0.940 61.545 62.300 0.309 0.000 0.993 99 V CB 2.730 34.807 31.823 0.424 0.000 1.076 99 V HN 0.857 nan 8.190 nan 0.000 0.434 100 N N 5.513 124.423 118.700 0.351 0.000 2.514 100 N HA 0.546 5.286 4.740 -0.001 0.000 0.277 100 N C -0.579 174.982 175.510 0.086 0.000 1.126 100 N CA -0.354 52.812 53.050 0.193 0.000 0.978 100 N CB 0.688 39.245 38.487 0.116 0.000 1.106 100 N HN 0.518 nan 8.380 nan 0.000 0.461 101 M N 2.076 121.644 119.600 -0.054 0.000 2.578 101 M HA 0.486 4.965 4.480 -0.001 0.000 0.321 101 M C -2.329 173.785 176.300 -0.310 0.000 1.182 101 M CA -2.540 52.606 55.300 -0.256 0.000 0.965 101 M CB 1.116 33.577 32.600 -0.232 0.000 1.694 101 M HN 0.280 nan 8.290 nan 0.000 0.461 102 P HA 0.223 nan 4.420 nan 0.000 0.272 102 P C -2.081 175.082 177.300 -0.228 0.000 1.240 102 P CA -0.741 62.130 63.100 -0.382 0.000 0.791 102 P CB -0.140 31.234 31.700 -0.543 0.000 0.978 103 P HA 0.030 nan 4.420 nan 0.000 0.239 103 P C 0.900 178.099 177.300 -0.169 0.000 1.188 103 P CA 0.889 63.870 63.100 -0.198 0.000 0.794 103 P CB -0.143 31.379 31.700 -0.296 0.000 0.937 104 G N 0.970 109.675 108.800 -0.158 0.000 2.594 104 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.297 104 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.297 104 G C 0.775 175.553 174.900 -0.203 0.000 1.273 104 G CA 1.246 46.248 45.100 -0.164 0.000 0.974 104 G HN 0.631 nan 8.290 nan 0.000 0.552 105 A N -3.030 119.616 122.820 -0.289 0.000 5.382 105 A HA -0.096 4.224 4.320 -0.001 0.000 0.307 105 A C 1.226 178.483 177.584 -0.544 0.000 1.937 105 A CA 3.150 54.885 52.037 -0.502 0.000 0.715 105 A CB -1.358 17.400 19.000 -0.403 0.000 1.293 105 A HN 1.925 nan 8.150 nan 0.000 0.374 106 F N -0.144 119.636 119.950 -0.283 0.000 2.721 106 F HA 0.374 4.900 4.527 -0.001 0.000 0.301 106 F C 1.963 177.680 175.800 -0.138 0.000 1.096 106 F CA 0.599 58.446 58.000 -0.255 0.000 1.308 106 F CB 0.015 38.728 39.000 -0.479 0.000 1.086 106 F HN 0.351 nan 8.300 nan 0.000 0.587 107 I N -0.479 120.090 120.570 -0.002 0.000 2.339 107 I HA 0.049 4.218 4.170 -0.001 0.000 0.245 107 I C 1.244 177.375 176.117 0.022 0.000 1.096 107 I CA 0.358 61.655 61.300 -0.005 0.000 1.408 107 I CB -0.314 37.596 38.000 -0.150 0.000 1.092 107 I HN -0.040 nan 8.210 nan 0.000 0.423 108 A N 1.370 124.176 122.820 -0.024 0.000 2.317 108 A HA 0.315 4.635 4.320 -0.001 0.000 0.327 108 A C 0.958 178.530 177.584 -0.020 0.000 1.178 108 A CA -0.560 51.483 52.037 0.011 0.000 0.817 108 A CB 0.678 19.675 19.000 -0.005 0.000 1.189 108 A HN 0.275 nan 8.150 nan 0.000 0.489 109 E N 1.977 122.174 120.200 -0.005 0.000 2.106 109 E HA -0.101 4.248 4.350 -0.001 0.000 0.192 109 E C 0.045 176.615 176.600 -0.050 0.000 0.984 109 E CA 1.189 57.578 56.400 -0.018 0.000 0.806 109 E CB -0.083 29.612 29.700 -0.007 0.000 0.750 109 E HN 0.470 nan 8.360 nan 0.000 0.458 110 N N 0.551 119.216 118.700 -0.058 0.000 2.533 110 N HA 0.189 4.928 4.740 -0.001 0.000 0.289 110 N C -2.472 172.981 175.510 -0.095 0.000 1.103 110 N CA -1.762 51.234 53.050 -0.090 0.000 0.877 110 N CB 2.037 40.472 38.487 -0.087 0.000 1.419 110 N HN -0.196 nan 8.380 nan 0.000 0.517 111 P HA 0.083 nan 4.420 nan 0.000 0.255 111 P C -0.490 176.745 177.300 -0.109 0.000 1.248 111 P CA 0.312 63.350 63.100 -0.103 0.000 0.807 111 P CB 0.511 32.144 31.700 -0.113 0.000 1.150 112 Q N 1.011 120.672 119.800 -0.232 0.000 2.293 112 Q HA 0.354 4.694 4.340 -0.001 0.000 0.263 112 Q C 0.209 176.136 176.000 -0.122 0.000 1.002 112 Q CA -0.263 55.283 55.803 -0.428 0.000 0.910 112 Q CB 1.453 29.553 28.738 -1.063 0.000 1.185 112 Q HN 0.044 nan 8.270 nan 0.000 0.401 113 V N -0.388 119.596 119.914 0.117 0.000 3.102 113 V HA 0.666 4.786 4.120 -0.001 0.000 0.312 113 V C -0.571 175.650 176.094 0.213 0.000 1.135 113 V CA -0.998 61.396 62.300 0.156 0.000 1.022 113 V CB 2.124 34.034 31.823 0.145 0.000 1.056 113 V HN 0.418 nan 8.190 nan 0.000 0.436 114 V N 2.862 122.837 119.914 0.102 0.000 2.350 114 V HA 0.748 4.868 4.120 -0.001 0.000 0.276 114 V C 0.784 176.839 176.094 -0.065 0.000 1.028 114 V CA 0.188 62.489 62.300 0.003 0.000 0.860 114 V CB 0.928 32.726 31.823 -0.042 0.000 0.990 114 V HN 1.335 nan 8.190 nan 0.000 0.453 115 A N 6.811 129.542 122.820 -0.149 0.000 2.328 115 A HA 0.771 5.090 4.320 -0.001 0.000 0.284 115 A C -0.470 176.898 177.584 -0.359 0.000 1.160 115 A CA -0.359 51.559 52.037 -0.198 0.000 0.818 115 A CB 0.224 19.056 19.000 -0.282 0.000 1.087 115 A HN 0.828 nan 8.150 nan 0.000 0.504 116 L N 3.622 124.656 121.223 -0.315 0.000 2.295 116 L HA 0.376 4.715 4.340 -0.001 0.000 0.281 116 L C -0.409 176.369 176.870 -0.153 0.000 1.018 116 L CA -0.028 54.653 54.840 -0.265 0.000 0.841 116 L CB 0.978 42.860 42.059 -0.296 0.000 1.218 116 L HN 0.682 nan 8.230 nan 0.000 0.424 117 L N 3.125 124.279 121.223 -0.115 0.000 3.209 117 L HA 0.326 4.666 4.340 -0.001 0.000 0.279 117 L C -0.771 176.126 176.870 0.045 0.000 1.301 117 L CA -0.259 54.564 54.840 -0.028 0.000 1.004 117 L CB 0.019 42.055 42.059 -0.038 0.000 1.402 117 L HN 0.661 nan 8.230 nan 0.000 0.577 118 D N -2.948 117.481 120.400 0.048 0.000 2.599 118 D HA 0.357 4.996 4.640 -0.001 0.000 0.252 118 D C 0.827 177.150 176.300 0.039 0.000 1.232 118 D CA -0.517 53.525 54.000 0.070 0.000 0.819 118 D CB 1.243 42.085 40.800 0.071 0.000 1.401 118 D HN -0.097 nan 8.370 nan 0.000 0.429 119 G N -0.594 108.243 108.800 0.062 0.000 2.744 119 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.211 119 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.211 119 G C 1.042 175.952 174.900 0.018 0.000 1.143 119 G CA 0.297 45.426 45.100 0.050 0.000 0.788 119 G HN 0.428 nan 8.290 nan 0.000 0.534 120 K N 0.780 121.085 120.400 -0.158 0.000 2.099 120 K HA -0.025 4.295 4.320 -0.001 0.000 0.203 120 K C 2.837 179.379 176.600 -0.097 0.000 1.047 120 K CA 1.220 57.402 56.287 -0.176 0.000 0.963 120 K CB 0.039 32.278 32.500 -0.435 0.000 0.759 120 K HN 0.356 nan 8.250 nan 0.000 0.451 121 S N 0.079 115.716 115.700 -0.106 0.000 2.377 121 S HA -0.114 4.355 4.470 -0.001 0.000 0.223 121 S C 1.911 176.455 174.600 -0.092 0.000 1.030 121 S CA 0.405 58.558 58.200 -0.079 0.000 0.970 121 S CB -0.720 62.434 63.200 -0.076 0.000 0.830 121 S HN 0.347 nan 8.310 nan 0.000 0.473 122 F N 4.048 123.866 119.950 -0.220 0.000 2.087 122 F HA -0.031 4.495 4.527 -0.001 0.000 0.299 122 F C -1.155 174.342 175.800 -0.505 0.000 1.100 122 F CA 1.526 59.340 58.000 -0.310 0.000 1.226 122 F CB -1.182 37.673 39.000 -0.241 0.000 0.983 122 F HN 0.235 nan 8.300 nan 0.000 0.479 123 P HA -0.166 nan 4.420 nan 0.000 0.226 123 P C 1.914 178.918 177.300 -0.494 0.000 1.146 123 P CA 1.051 63.836 63.100 -0.525 0.000 0.773 123 P CB -0.191 31.515 31.700 0.010 0.000 0.772 124 V N -0.477 119.230 119.914 -0.344 0.000 2.568 124 V HA -0.221 3.899 4.120 -0.001 0.000 0.253 124 V C 1.845 177.761 176.094 -0.297 0.000 1.072 124 V CA 1.613 63.770 62.300 -0.239 0.000 1.084 124 V CB -0.975 30.739 31.823 -0.181 0.000 0.676 124 V HN 0.059 nan 8.190 nan 0.000 0.469 125 L N -0.852 120.046 121.223 -0.543 0.000 2.450 125 L HA -0.072 4.268 4.340 -0.001 0.000 0.224 125 L C 1.907 178.670 176.870 -0.177 0.000 1.149 125 L CA 0.979 55.536 54.840 -0.471 0.000 0.816 125 L CB -0.459 41.131 42.059 -0.782 0.000 0.932 125 L HN 0.348 nan 8.230 nan 0.000 0.449 126 F N -1.654 118.263 119.950 -0.054 0.000 2.714 126 F HA 0.128 4.655 4.527 -0.001 0.000 0.294 126 F C 1.058 176.851 175.800 -0.012 0.000 1.120 126 F CA -0.736 57.256 58.000 -0.013 0.000 1.398 126 F CB -0.325 38.683 39.000 0.014 0.000 1.120 126 F HN -0.083 nan 8.300 nan 0.000 0.589 127 D N 1.171 121.645 120.400 0.123 0.000 2.380 127 D HA 0.119 4.759 4.640 -0.001 0.000 0.230 127 D C 1.328 177.652 176.300 0.039 0.000 1.154 127 D CA 0.071 54.116 54.000 0.075 0.000 0.859 127 D CB 1.429 42.251 40.800 0.037 0.000 1.045 127 D HN 0.093 nan 8.370 nan 0.000 0.495 128 V N 1.443 121.381 119.914 0.040 0.000 3.241 128 V HA -0.063 4.057 4.120 -0.001 0.000 0.269 128 V C 0.932 177.030 176.094 0.007 0.000 1.151 128 V CA 1.086 63.395 62.300 0.016 0.000 1.158 128 V CB -0.120 31.707 31.823 0.007 0.000 0.764 128 V HN 0.253 nan 8.190 nan 0.000 0.508 129 D N 0.680 121.087 120.400 0.011 0.000 2.289 129 D HA 0.026 4.665 4.640 -0.001 0.000 0.207 129 D C 2.053 178.353 176.300 -0.000 0.000 0.966 129 D CA 1.036 55.039 54.000 0.006 0.000 0.868 129 D CB 0.188 40.994 40.800 0.009 0.000 0.943 129 D HN 0.557 nan 8.370 nan 0.000 0.514 130 K N -0.040 120.358 120.400 -0.003 0.000 2.287 130 K HA 0.114 4.433 4.320 -0.001 0.000 0.199 130 K C 0.615 177.204 176.600 -0.018 0.000 1.061 130 K CA 0.226 56.505 56.287 -0.013 0.000 0.976 130 K CB 1.423 33.909 32.500 -0.022 0.000 0.898 130 K HN 0.002 nan 8.250 nan 0.000 0.492 131 V N -0.172 119.732 119.914 -0.018 0.000 2.604 131 V HA 0.397 4.517 4.120 -0.001 0.000 0.305 131 V C -0.689 175.401 176.094 -0.006 0.000 1.043 131 V CA -1.055 61.235 62.300 -0.017 0.000 0.888 131 V CB 1.874 33.677 31.823 -0.033 0.000 0.995 131 V HN 0.089 nan 8.190 nan 0.000 0.429 132 E N 3.085 123.283 120.200 -0.002 0.000 2.331 132 E HA 0.342 4.691 4.350 -0.001 0.000 0.272 132 E C -0.384 176.223 176.600 0.011 0.000 1.036 132 E CA -0.610 55.788 56.400 -0.002 0.000 0.864 132 E CB 0.866 30.565 29.700 -0.001 0.000 1.035 132 E HN 0.676 nan 8.360 nan 0.000 0.408 133 K N 3.959 124.361 120.400 0.003 0.000 3.045 133 K HA 0.149 4.469 4.320 -0.001 0.000 0.211 133 K C -0.711 175.903 176.600 0.024 0.000 1.141 133 K CA -0.210 56.092 56.287 0.024 0.000 1.036 133 K CB 0.517 33.027 32.500 0.018 0.000 0.851 133 K HN 0.316 nan 8.250 nan 0.000 0.462 134 K N 1.669 122.083 120.400 0.023 0.000 2.240 134 K HA 0.093 4.412 4.320 -0.001 0.000 0.271 134 K C -0.724 175.907 176.600 0.051 0.000 1.018 134 K CA -0.039 56.266 56.287 0.029 0.000 0.874 134 K CB 0.620 33.124 32.500 0.007 0.000 1.098 134 K HN 0.107 nan 8.250 nan 0.000 0.458 135 D N 2.912 123.375 120.400 0.105 0.000 2.870 135 D HA -0.152 4.487 4.640 -0.001 0.000 0.228 135 D C 0.029 176.403 176.300 0.124 0.000 1.147 135 D CA 1.317 55.392 54.000 0.124 0.000 0.757 135 D CB -0.982 39.816 40.800 -0.004 0.000 1.091 135 D HN 0.515 nan 8.370 nan 0.000 0.429 136 L N -4.238 117.073 121.223 0.146 0.000 3.333 136 L HA 0.400 4.740 4.340 -0.001 0.000 0.299 136 L C 1.346 178.251 176.870 0.057 0.000 1.256 136 L CA -0.548 54.308 54.840 0.027 0.000 1.037 136 L CB -0.725 41.339 42.059 0.007 0.000 1.423 136 L HN -0.098 nan 8.230 nan 0.000 0.605 137 F N 2.372 122.291 119.950 -0.053 0.000 2.115 137 F HA -0.216 4.310 4.527 -0.001 0.000 0.300 137 F C 2.064 177.839 175.800 -0.042 0.000 1.092 137 F CA 2.409 60.330 58.000 -0.132 0.000 1.245 137 F CB -0.109 38.551 39.000 -0.568 0.000 0.995 137 F HN 0.367 nan 8.300 nan 0.000 0.481 138 T N -2.128 112.352 114.554 -0.123 0.000 3.145 138 T HA 0.585 4.935 4.350 -0.001 0.000 0.255 138 T C 0.967 175.444 174.700 -0.373 0.000 1.039 138 T CA 0.304 62.254 62.100 -0.250 0.000 0.928 138 T CB -0.286 68.414 68.868 -0.279 0.000 1.029 138 T HN 0.794 nan 8.240 nan 0.000 0.554 139 G N 2.102 110.523 108.800 -0.631 0.000 2.601 139 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.224 139 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.224 139 G C 0.812 175.274 174.900 -0.730 0.000 1.171 139 G CA 0.434 44.670 45.100 -1.439 0.000 1.009 139 G HN 0.955 nan 8.290 nan 0.000 0.589 140 T N -0.848 113.458 114.554 -0.413 0.000 3.169 140 T HA 0.500 4.849 4.350 -0.001 0.000 0.250 140 T C 0.456 175.167 174.700 0.018 0.000 1.111 140 T CA 1.557 63.578 62.100 -0.131 0.000 1.010 140 T CB -0.422 68.418 68.868 -0.046 0.000 0.984 140 T HN 1.754 nan 8.240 nan 0.000 0.537 141 Y N -0.844 119.373 120.300 -0.138 0.000 2.588 141 Y HA 0.752 5.302 4.550 -0.001 0.000 0.343 141 Y C -1.045 174.828 175.900 -0.044 0.000 1.065 141 Y CA -2.124 55.930 58.100 -0.077 0.000 1.038 141 Y CB 1.754 40.176 38.460 -0.064 0.000 1.297 141 Y HN 0.023 nan 8.280 nan 0.000 0.467 142 M N 4.411 123.850 119.600 -0.268 0.000 2.321 142 M HA 0.577 5.057 4.480 -0.001 0.000 0.315 142 M C -2.916 173.267 176.300 -0.194 0.000 1.052 142 M CA -1.996 53.084 55.300 -0.366 0.000 0.936 142 M CB 2.105 34.528 32.600 -0.294 0.000 1.639 142 M HN 0.585 nan 8.290 nan 0.000 0.433 143 P HA 0.034 nan 4.420 nan 0.000 0.267 143 P C -0.803 176.476 177.300 -0.035 0.000 1.200 143 P CA -0.001 63.135 63.100 0.060 0.000 0.772 143 P CB 0.621 32.402 31.700 0.135 0.000 0.855 144 S N 0.944 116.673 115.700 0.050 0.000 2.558 144 S HA -0.018 4.451 4.470 -0.001 0.000 0.291 144 S C 1.508 176.087 174.600 -0.036 0.000 1.306 144 S CA 0.499 58.704 58.200 0.008 0.000 1.056 144 S CB -0.225 63.012 63.200 0.061 0.000 0.836 144 S HN 0.638 nan 8.310 nan 0.000 0.504 145 T N 1.586 116.086 114.554 -0.089 0.000 3.035 145 T HA 0.028 4.377 4.350 -0.001 0.000 0.268 145 T C 1.268 175.916 174.700 -0.087 0.000 1.109 145 T CA 0.871 62.906 62.100 -0.109 0.000 1.119 145 T CB -0.293 68.485 68.868 -0.150 0.000 0.900 145 T HN 0.629 nan 8.240 nan 0.000 0.503 146 E N 1.251 121.415 120.200 -0.060 0.000 2.267 146 E HA 0.056 4.405 4.350 -0.001 0.000 0.197 146 E C 1.713 178.279 176.600 -0.056 0.000 0.998 146 E CA 0.509 56.874 56.400 -0.059 0.000 0.830 146 E CB -0.624 29.064 29.700 -0.019 0.000 0.751 146 E HN 0.572 nan 8.360 nan 0.000 0.491 147 L N -0.242 120.998 121.223 0.028 0.000 2.552 147 L HA 0.003 4.343 4.340 -0.001 0.000 0.227 147 L C 0.861 177.792 176.870 0.102 0.000 1.146 147 L CA 1.260 56.185 54.840 0.141 0.000 0.858 147 L CB -0.086 42.142 42.059 0.281 0.000 0.969 147 L HN 0.125 nan 8.230 nan 0.000 0.451 148 T N -4.637 109.913 114.554 -0.007 0.000 3.633 148 T HA 0.378 4.728 4.350 -0.001 0.000 0.278 148 T C 0.956 175.579 174.700 -0.128 0.000 0.991 148 T CA 0.058 62.215 62.100 0.096 0.000 1.036 148 T CB 0.637 69.657 68.868 0.253 0.000 1.148 148 T HN 0.238 nan 8.240 nan 0.000 0.501 149 G N 0.544 109.172 108.800 -0.287 0.000 2.203 149 G HA2 0.077 4.036 3.960 -0.001 0.000 0.263 149 G HA3 0.077 4.036 3.960 -0.001 0.000 0.263 149 G C 1.233 175.926 174.900 -0.346 0.000 1.012 149 G CA 0.669 45.545 45.100 -0.373 0.000 0.749 149 G HN 2.043 nan 8.290 nan 0.000 0.512 150 G N -2.733 105.893 108.800 -0.289 0.000 2.195 150 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.246 150 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.246 150 G C 0.292 174.929 174.900 -0.438 0.000 0.984 150 G CA 0.653 45.535 45.100 -0.363 0.000 0.633 150 G HN 1.214 nan 8.290 nan 0.000 0.525 151 Y N 0.682 120.860 120.300 -0.204 0.000 2.352 151 Y HA 0.656 5.206 4.550 -0.001 0.000 0.326 151 Y C 1.251 177.064 175.900 -0.144 0.000 1.166 151 Y CA -0.732 57.277 58.100 -0.150 0.000 1.182 151 Y CB 0.889 39.267 38.460 -0.137 0.000 1.216 151 Y HN 0.030 nan 8.280 nan 0.000 0.474 152 R N 3.057 123.577 120.500 0.034 0.000 2.220 152 R HA 0.272 4.611 4.340 -0.001 0.000 0.340 152 R C -0.766 175.544 176.300 0.017 0.000 1.076 152 R CA -0.479 55.596 56.100 -0.040 0.000 0.920 152 R CB 0.176 30.441 30.300 -0.058 0.000 1.062 152 R HN 0.438 nan 8.270 nan 0.000 0.469 153 I N 3.291 123.848 120.570 -0.022 0.000 2.720 153 I HA -0.113 4.057 4.170 -0.001 0.000 0.287 153 I C 1.808 177.813 176.117 -0.187 0.000 1.090 153 I CA -0.289 60.925 61.300 -0.144 0.000 1.384 153 I CB 0.642 38.380 38.000 -0.437 0.000 1.420 153 I HN 0.577 nan 8.210 nan 0.000 0.575 154 L N 4.455 125.547 121.223 -0.218 0.000 2.085 154 L HA -0.284 4.055 4.340 -0.001 0.000 0.218 154 L C 2.314 179.037 176.870 -0.245 0.000 1.080 154 L CA 2.017 56.743 54.840 -0.190 0.000 0.776 154 L CB -0.639 41.295 42.059 -0.207 0.000 0.891 154 L HN 0.725 nan 8.230 nan 0.000 0.437 155 S N -1.936 113.432 115.700 -0.553 0.000 2.442 155 S HA -0.136 4.334 4.470 -0.001 0.000 0.236 155 S C 1.376 175.577 174.600 -0.666 0.000 1.007 155 S CA 1.180 58.896 58.200 -0.807 0.000 0.965 155 S CB -0.380 61.771 63.200 -1.747 0.000 0.773 155 S HN 0.622 nan 8.310 nan 0.000 0.504 156 Y N 0.142 120.251 120.300 -0.318 0.000 2.462 156 Y HA 0.357 4.907 4.550 -0.001 0.000 0.261 156 Y C 0.036 175.882 175.900 -0.089 0.000 1.146 156 Y CA -0.540 57.462 58.100 -0.163 0.000 1.283 156 Y CB 0.127 38.469 38.460 -0.197 0.000 1.090 156 Y HN 0.080 nan 8.280 nan 0.000 0.526 157 L N 1.010 122.262 121.223 0.049 0.000 2.305 157 L HA 0.158 4.497 4.340 -0.001 0.000 0.281 157 L C -0.028 176.823 176.870 -0.032 0.000 1.085 157 L CA -0.593 54.275 54.840 0.047 0.000 0.813 157 L CB 0.343 42.462 42.059 0.100 0.000 1.157 157 L HN 0.034 nan 8.230 nan 0.000 0.436 158 D N 4.478 124.839 120.400 -0.065 0.000 2.382 158 D HA 0.139 4.778 4.640 -0.001 0.000 0.245 158 D C -1.563 174.561 176.300 -0.294 0.000 1.120 158 D CA -1.024 52.888 54.000 -0.147 0.000 0.890 158 D CB 1.306 42.062 40.800 -0.074 0.000 1.201 158 D HN 0.330 nan 8.370 nan 0.000 0.433 159 P HA -0.197 nan 4.420 nan 0.000 0.217 159 P C 1.075 178.295 177.300 -0.133 0.000 1.148 159 P CA 1.266 64.066 63.100 -0.501 0.000 0.828 159 P CB -0.024 31.485 31.700 -0.317 0.000 0.783 160 S N -1.376 114.272 115.700 -0.088 0.000 2.469 160 S HA -0.136 4.333 4.470 -0.001 0.000 0.238 160 S C 0.723 175.320 174.600 -0.005 0.000 0.998 160 S CA 0.589 58.772 58.200 -0.028 0.000 0.957 160 S CB -1.031 62.154 63.200 -0.025 0.000 0.764 160 S HN 0.262 nan 8.310 nan 0.000 0.514 161 E N 2.547 122.745 120.200 -0.003 0.000 2.290 161 E HA 0.165 4.515 4.350 -0.001 0.000 0.277 161 E C -1.865 174.772 176.600 0.061 0.000 1.035 161 E CA -2.145 54.272 56.400 0.028 0.000 0.873 161 E CB 0.753 30.470 29.700 0.029 0.000 1.029 161 E HN 0.215 nan 8.360 nan 0.000 0.419 162 P HA -0.198 nan 4.420 nan 0.000 0.218 162 P C 0.981 178.304 177.300 0.039 0.000 1.148 162 P CA 1.093 64.217 63.100 0.041 0.000 0.822 162 P CB 0.278 31.993 31.700 0.024 0.000 0.784 163 K N -1.265 119.157 120.400 0.036 0.000 2.283 163 K HA -0.166 4.153 4.320 -0.001 0.000 0.202 163 K C 2.033 178.635 176.600 0.003 0.000 1.048 163 K CA 1.063 57.357 56.287 0.012 0.000 0.948 163 K CB -0.935 31.574 32.500 0.015 0.000 0.742 163 K HN 0.356 nan 8.250 nan 0.000 0.458 164 H N 1.348 120.394 119.070 -0.041 0.000 2.321 164 H HA -0.099 4.456 4.556 -0.001 0.000 0.300 164 H C 2.101 177.389 175.328 -0.067 0.000 1.087 164 H CA 2.244 58.257 56.048 -0.058 0.000 1.319 164 H CB 0.161 29.899 29.762 -0.041 0.000 1.379 164 H HN 0.313 nan 8.280 nan 0.000 0.501 165 E N 0.302 120.486 120.200 -0.028 0.000 2.072 165 E HA -0.177 4.173 4.350 -0.001 0.000 0.191 165 E C 2.009 178.540 176.600 -0.114 0.000 0.985 165 E CA 0.977 57.340 56.400 -0.062 0.000 0.801 165 E CB 0.069 29.796 29.700 0.045 0.000 0.750 165 E HN 0.503 nan 8.360 nan 0.000 0.452 166 K N 0.196 120.545 120.400 -0.084 0.000 2.026 166 K HA -0.124 4.195 4.320 -0.001 0.000 0.208 166 K C 2.314 178.831 176.600 -0.139 0.000 1.048 166 K CA 1.295 57.530 56.287 -0.087 0.000 0.929 166 K CB -0.127 32.336 32.500 -0.062 0.000 0.713 166 K HN 0.202 nan 8.250 nan 0.000 0.439 167 L N 0.842 121.960 121.223 -0.174 0.000 2.156 167 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 167 L C 2.530 179.223 176.870 -0.295 0.000 1.095 167 L CA 0.998 55.718 54.840 -0.199 0.000 0.770 167 L CB -0.206 41.748 42.059 -0.175 0.000 0.914 167 L HN 0.132 nan 8.230 nan 0.000 0.439 168 K N 0.048 120.189 120.400 -0.432 0.000 2.057 168 K HA -0.141 4.179 4.320 -0.001 0.000 0.206 168 K C 1.990 178.161 176.600 -0.715 0.000 1.050 168 K CA 0.995 56.888 56.287 -0.656 0.000 0.935 168 K CB 0.089 32.103 32.500 -0.811 0.000 0.715 168 K HN 0.204 nan 8.250 nan 0.000 0.439 169 N N 1.291 119.773 118.700 -0.362 0.000 2.061 169 N HA -0.209 4.530 4.740 -0.001 0.000 0.193 169 N C 1.731 177.225 175.510 -0.026 0.000 1.030 169 N CA 1.028 54.031 53.050 -0.078 0.000 0.856 169 N CB -0.328 38.165 38.487 0.009 0.000 1.023 169 N HN 0.136 nan 8.380 nan 0.000 0.424 170 L N 1.198 122.364 121.223 -0.094 0.000 2.042 170 L HA -0.090 4.249 4.340 -0.001 0.000 0.210 170 L C 2.040 178.904 176.870 -0.010 0.000 1.076 170 L CA 1.360 56.173 54.840 -0.044 0.000 0.749 170 L CB -0.446 41.558 42.059 -0.092 0.000 0.893 170 L HN 0.155 nan 8.230 nan 0.000 0.432 171 L N -2.104 119.035 121.223 -0.140 0.000 2.072 171 L HA -0.169 4.171 4.340 -0.001 0.000 0.205 171 L C 2.492 179.333 176.870 -0.047 0.000 1.079 171 L CA 0.825 55.569 54.840 -0.161 0.000 0.752 171 L CB -0.763 41.150 42.059 -0.243 0.000 0.906 171 L HN 0.189 nan 8.230 nan 0.000 0.436 172 F N -0.111 119.825 119.950 -0.023 0.000 2.154 172 F HA -0.275 4.252 4.527 -0.001 0.000 0.301 172 F C 2.431 178.236 175.800 0.008 0.000 1.087 172 F CA 1.145 59.143 58.000 -0.004 0.000 1.274 172 F CB -1.183 37.829 39.000 0.020 0.000 1.009 172 F HN -0.028 nan 8.300 nan 0.000 0.485 173 F N 0.037 120.046 119.950 0.097 0.000 2.113 173 F HA -0.167 4.359 4.527 -0.001 0.000 0.297 173 F C 2.317 178.089 175.800 -0.047 0.000 1.103 173 F CA 0.958 58.972 58.000 0.022 0.000 1.248 173 F CB -0.572 38.429 39.000 0.001 0.000 0.999 173 F HN -0.068 nan 8.300 nan 0.000 0.475 174 L N 0.533 121.767 121.223 0.017 0.000 2.013 174 L HA -0.248 4.092 4.340 -0.001 0.000 0.212 174 L C 2.091 178.740 176.870 -0.369 0.000 1.073 174 L CA 1.958 56.663 54.840 -0.225 0.000 0.753 174 L CB -1.073 40.772 42.059 -0.358 0.000 0.890 174 L HN 0.252 nan 8.230 nan 0.000 0.432 175 L N -0.549 120.506 121.223 -0.281 0.000 2.005 175 L HA -0.234 4.105 4.340 -0.001 0.000 0.207 175 L C 2.671 179.502 176.870 -0.065 0.000 1.072 175 L CA 1.929 56.670 54.840 -0.164 0.000 0.744 175 L CB -0.769 41.279 42.059 -0.018 0.000 0.895 175 L HN 0.342 nan 8.230 nan 0.000 0.433 176 K N 0.218 120.556 120.400 -0.103 0.000 2.063 176 K HA -0.176 4.143 4.320 -0.001 0.000 0.208 176 K C 2.081 178.550 176.600 -0.218 0.000 1.048 176 K CA 1.895 58.102 56.287 -0.134 0.000 0.928 176 K CB -0.062 32.349 32.500 -0.148 0.000 0.713 176 K HN 0.177 nan 8.250 nan 0.000 0.442 177 S N 0.404 115.865 115.700 -0.399 0.000 2.442 177 S HA -0.107 4.362 4.470 -0.001 0.000 0.236 177 S C 1.763 176.280 174.600 -0.137 0.000 1.007 177 S CA 1.401 59.391 58.200 -0.350 0.000 0.965 177 S CB -0.121 62.820 63.200 -0.433 0.000 0.773 177 S HN 0.586 nan 8.310 nan 0.000 0.504 178 S N 1.627 117.287 115.700 -0.066 0.000 2.540 178 S HA 0.096 4.565 4.470 -0.001 0.000 0.218 178 S C 1.568 176.250 174.600 0.137 0.000 0.977 178 S CA -0.303 57.931 58.200 0.057 0.000 0.918 178 S CB -0.109 63.179 63.200 0.147 0.000 0.806 178 S HN 0.614 nan 8.310 nan 0.000 0.496 179 R N 2.232 122.791 120.500 0.098 0.000 2.117 179 R HA -0.056 4.284 4.340 -0.001 0.000 0.243 179 R C 1.171 177.545 176.300 0.124 0.000 1.143 179 R CA 2.201 58.380 56.100 0.133 0.000 0.968 179 R CB -1.095 29.246 30.300 0.068 0.000 0.863 179 R HN 0.513 nan 8.270 nan 0.000 0.444 180 N N -0.383 118.362 118.700 0.074 0.000 2.398 180 N HA 0.087 4.826 4.740 -0.001 0.000 0.188 180 N C 1.030 176.606 175.510 0.110 0.000 1.122 180 N CA 0.048 53.134 53.050 0.060 0.000 0.866 180 N CB 0.323 38.822 38.487 0.020 0.000 0.970 180 N HN 0.283 nan 8.380 nan 0.000 0.462 181 R N -0.219 120.375 120.500 0.155 0.000 2.279 181 R HA 0.274 4.614 4.340 -0.001 0.000 0.195 181 R C 1.552 178.028 176.300 0.294 0.000 0.905 181 R CA 0.008 56.219 56.100 0.184 0.000 1.044 181 R CB 0.203 30.583 30.300 0.133 0.000 1.056 181 R HN 0.169 nan 8.270 nan 0.000 0.535 182 I N 0.526 121.315 120.570 0.365 0.000 2.127 182 I HA -0.322 3.847 4.170 -0.001 0.000 0.241 182 I C 1.680 178.106 176.117 0.516 0.000 1.075 182 I CA 1.709 63.310 61.300 0.502 0.000 1.334 182 I CB -0.208 38.081 38.000 0.481 0.000 1.040 182 I HN 0.019 nan 8.210 nan 0.000 0.405 183 F N 0.922 120.987 119.950 0.192 0.000 2.075 183 F HA -0.125 4.401 4.527 -0.001 0.000 0.297 183 F C -0.152 175.764 175.800 0.193 0.000 1.113 183 F CA 1.376 59.459 58.000 0.139 0.000 1.218 183 F CB -2.399 36.644 39.000 0.071 0.000 0.984 183 F HN 0.119 nan 8.300 nan 0.000 0.472 184 P HA -0.132 nan 4.420 nan 0.000 0.217 184 P C 1.185 178.647 177.300 0.270 0.000 1.151 184 P CA 1.514 64.772 63.100 0.262 0.000 0.828 184 P CB -0.020 31.798 31.700 0.196 0.000 0.788 185 E N -0.992 119.412 120.200 0.340 0.000 2.152 185 E HA -0.091 4.258 4.350 -0.001 0.000 0.192 185 E C 1.940 178.829 176.600 0.482 0.000 0.983 185 E CA 0.560 57.188 56.400 0.380 0.000 0.818 185 E CB -0.914 29.013 29.700 0.378 0.000 0.758 185 E HN 0.294 nan 8.360 nan 0.000 0.467 186 F N 2.079 122.209 119.950 0.299 0.000 2.113 186 F HA -0.178 4.348 4.527 -0.001 0.000 0.297 186 F C 2.681 178.520 175.800 0.065 0.000 1.103 186 F CA 1.722 59.657 58.000 -0.109 0.000 1.248 186 F CB 0.042 38.759 39.000 -0.471 0.000 0.999 186 F HN -0.017 nan 8.300 nan 0.000 0.475 187 Q N 0.201 120.180 119.800 0.299 0.000 2.050 187 Q HA -0.207 4.132 4.340 -0.001 0.000 0.202 187 Q C 2.287 178.370 176.000 0.139 0.000 0.980 187 Q CA 1.620 57.551 55.803 0.212 0.000 0.840 187 Q CB -0.359 28.487 28.738 0.181 0.000 0.898 187 Q HN 0.493 nan 8.270 nan 0.000 0.424 188 A N 0.463 123.365 122.820 0.137 0.000 1.858 188 A HA -0.208 4.111 4.320 -0.001 0.000 0.216 188 A C 2.305 179.917 177.584 0.047 0.000 1.190 188 A CA 2.341 54.434 52.037 0.092 0.000 0.617 188 A CB -1.278 17.782 19.000 0.101 0.000 0.827 188 A HN 0.683 nan 8.150 nan 0.000 0.443 189 T N -3.509 111.066 114.554 0.036 0.000 2.777 189 T HA -0.148 4.201 4.350 -0.001 0.000 0.266 189 T C 1.794 176.344 174.700 -0.250 0.000 1.040 189 T CA 1.559 63.607 62.100 -0.086 0.000 1.141 189 T CB -0.595 68.234 68.868 -0.066 0.000 0.868 189 T HN 0.406 nan 8.240 nan 0.000 0.444 190 Y N 2.466 122.590 120.300 -0.292 0.000 2.373 190 Y HA 0.026 4.575 4.550 -0.001 0.000 0.293 190 Y C 3.204 179.077 175.900 -0.045 0.000 1.129 190 Y CA 0.930 58.858 58.100 -0.286 0.000 1.226 190 Y CB -0.373 37.807 38.460 -0.467 0.000 1.000 190 Y HN 0.443 nan 8.280 nan 0.000 0.549 191 S N -0.234 115.553 115.700 0.145 0.000 2.383 191 S HA -0.192 4.278 4.470 -0.001 0.000 0.227 191 S C 1.713 176.360 174.600 0.078 0.000 1.026 191 S CA 1.278 59.576 58.200 0.163 0.000 0.981 191 S CB -0.429 62.830 63.200 0.098 0.000 0.818 191 S HN 0.528 nan 8.310 nan 0.000 0.472 192 E N 0.970 121.169 120.200 -0.002 0.000 2.085 192 E HA -0.137 4.213 4.350 -0.001 0.000 0.194 192 E C 2.047 178.597 176.600 -0.083 0.000 0.994 192 E CA 1.280 57.657 56.400 -0.038 0.000 0.801 192 E CB -0.406 29.257 29.700 -0.061 0.000 0.743 192 E HN 0.449 nan 8.360 nan 0.000 0.453 193 L N 0.521 121.626 121.223 -0.197 0.000 1.990 193 L HA -0.207 4.133 4.340 -0.001 0.000 0.213 193 L C 2.038 178.775 176.870 -0.221 0.000 1.072 193 L CA 1.807 56.463 54.840 -0.307 0.000 0.755 193 L CB -0.671 41.048 42.059 -0.567 0.000 0.889 193 L HN 0.055 nan 8.230 nan 0.000 0.432 194 F N -0.143 119.833 119.950 0.043 0.000 2.186 194 F HA -0.198 4.329 4.527 -0.001 0.000 0.299 194 F C 2.378 178.197 175.800 0.031 0.000 1.090 194 F CA 1.410 59.444 58.000 0.055 0.000 1.307 194 F CB -0.633 38.405 39.000 0.063 0.000 1.019 194 F HN 0.274 nan 8.300 nan 0.000 0.489 195 D N -0.344 120.152 120.400 0.159 0.000 2.116 195 D HA -0.226 4.413 4.640 -0.001 0.000 0.193 195 D C 2.315 178.648 176.300 0.055 0.000 0.998 195 D CA 1.742 55.793 54.000 0.086 0.000 0.836 195 D CB -0.248 40.579 40.800 0.046 0.000 0.951 195 D HN 0.089 nan 8.370 nan 0.000 0.449 196 S N -1.253 114.462 115.700 0.024 0.000 2.368 196 S HA -0.064 4.406 4.470 -0.001 0.000 0.224 196 S C 2.097 176.711 174.600 0.024 0.000 1.029 196 S CA 0.816 59.020 58.200 0.005 0.000 0.988 196 S CB -0.393 62.788 63.200 -0.033 0.000 0.838 196 S HN 0.343 nan 8.310 nan 0.000 0.462 197 L N 0.868 122.117 121.223 0.043 0.000 2.046 197 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 197 L C 2.666 179.568 176.870 0.053 0.000 1.077 197 L CA 1.573 56.459 54.840 0.076 0.000 0.747 197 L CB -0.679 41.458 42.059 0.130 0.000 0.896 197 L HN 0.388 nan 8.230 nan 0.000 0.432 198 E N 0.249 120.481 120.200 0.054 0.000 2.070 198 E HA -0.301 4.048 4.350 -0.001 0.000 0.197 198 E C 2.154 178.771 176.600 0.029 0.000 1.004 198 E CA 1.627 58.047 56.400 0.032 0.000 0.805 198 E CB -0.028 29.715 29.700 0.071 0.000 0.744 198 E HN 0.307 nan 8.360 nan 0.000 0.451 199 K N 1.107 121.526 120.400 0.033 0.000 1.991 199 K HA -0.260 4.059 4.320 -0.001 0.000 0.212 199 K C 2.173 178.789 176.600 0.027 0.000 1.049 199 K CA 1.843 58.146 56.287 0.026 0.000 0.932 199 K CB -0.072 32.441 32.500 0.021 0.000 0.717 199 K HN 0.021 nan 8.250 nan 0.000 0.441 200 E N 0.520 120.739 120.200 0.032 0.000 2.171 200 E HA -0.222 4.127 4.350 -0.001 0.000 0.197 200 E C 2.044 178.671 176.600 0.044 0.000 0.997 200 E CA 0.932 57.355 56.400 0.038 0.000 0.810 200 E CB -0.035 29.693 29.700 0.047 0.000 0.738 200 E HN 0.401 nan 8.360 nan 0.000 0.467 201 L N 0.583 121.833 121.223 0.046 0.000 2.044 201 L HA -0.160 4.180 4.340 -0.001 0.000 0.205 201 L C 2.629 179.519 176.870 0.033 0.000 1.075 201 L CA 1.739 56.606 54.840 0.045 0.000 0.747 201 L CB -0.465 41.611 42.059 0.029 0.000 0.903 201 L HN 0.276 nan 8.230 nan 0.000 0.435 202 S N -0.201 115.513 115.700 0.024 0.000 2.382 202 S HA -0.196 4.273 4.470 -0.001 0.000 0.228 202 S C 1.899 176.512 174.600 0.021 0.000 1.027 202 S CA 1.104 59.316 58.200 0.021 0.000 0.991 202 S CB -0.686 62.525 63.200 0.017 0.000 0.823 202 S HN 0.444 nan 8.310 nan 0.000 0.469 203 L N 0.278 121.515 121.223 0.023 0.000 2.095 203 L HA 0.135 4.474 4.340 -0.001 0.000 0.204 203 L C 2.514 179.398 176.870 0.023 0.000 1.080 203 L CA 1.244 56.097 54.840 0.021 0.000 0.759 203 L CB -0.281 41.789 42.059 0.020 0.000 0.914 203 L HN 0.265 nan 8.230 nan 0.000 0.439 204 K N -1.006 119.412 120.400 0.029 0.000 2.373 204 K HA 0.223 4.543 4.320 -0.001 0.000 0.200 204 K C 1.153 177.774 176.600 0.036 0.000 1.054 204 K CA 0.561 56.866 56.287 0.032 0.000 1.065 204 K CB 1.127 33.648 32.500 0.035 0.000 0.886 204 K HN 0.301 nan 8.250 nan 0.000 0.546 205 G N 2.870 111.693 108.800 0.039 0.000 2.212 205 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.266 205 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.266 205 G C -0.059 174.875 174.900 0.057 0.000 0.978 205 G CA 1.246 46.371 45.100 0.042 0.000 0.632 205 G HN 0.406 nan 8.290 nan 0.000 0.537 206 K N -1.601 118.838 120.400 0.065 0.000 2.556 206 K HA 0.825 5.145 4.320 -0.001 0.000 0.274 206 K C -0.947 175.715 176.600 0.103 0.000 0.966 206 K CA -0.519 55.822 56.287 0.089 0.000 0.865 206 K CB 1.800 34.346 32.500 0.077 0.000 1.444 206 K HN 1.294 nan 8.250 nan 0.000 0.433 207 A N 1.679 124.592 122.820 0.156 0.000 2.357 207 A HA 0.314 4.633 4.320 -0.001 0.000 0.295 207 A C -1.429 176.279 177.584 0.207 0.000 1.121 207 A CA -0.654 51.491 52.037 0.181 0.000 0.742 207 A CB 1.204 20.337 19.000 0.223 0.000 1.181 207 A HN 0.754 nan 8.150 nan 0.000 0.454 208 D N 2.634 123.114 120.400 0.134 0.000 2.348 208 D HA 0.089 4.729 4.640 -0.001 0.000 0.259 208 D C 0.719 177.096 176.300 0.128 0.000 1.296 208 D CA -0.111 53.951 54.000 0.104 0.000 0.931 208 D CB -0.129 40.702 40.800 0.052 0.000 1.067 208 D HN 0.416 nan 8.370 nan 0.000 0.503 209 F N 3.693 123.651 119.950 0.013 0.000 2.051 209 F HA 0.003 4.530 4.527 -0.001 0.000 0.296 209 F C 2.160 177.967 175.800 0.011 0.000 1.122 209 F CA 2.089 60.107 58.000 0.031 0.000 1.201 209 F CB -0.494 38.456 39.000 -0.082 0.000 0.978 209 F HN 0.420 nan 8.300 nan 0.000 0.472 210 G N -0.295 108.474 108.800 -0.052 0.000 2.469 210 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.219 210 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.219 210 G C 1.953 176.758 174.900 -0.159 0.000 1.150 210 G CA 0.869 45.886 45.100 -0.139 0.000 0.763 210 G HN 0.693 nan 8.290 nan 0.000 0.561 211 G N 0.241 108.989 108.800 -0.087 0.000 2.513 211 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.219 211 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.219 211 G C 2.086 176.921 174.900 -0.108 0.000 1.160 211 G CA 1.641 46.700 45.100 -0.067 0.000 0.767 211 G HN 0.474 nan 8.290 nan 0.000 0.571 212 S N -0.008 115.585 115.700 -0.178 0.000 2.475 212 S HA 0.015 4.484 4.470 -0.001 0.000 0.224 212 S C 2.640 177.059 174.600 -0.302 0.000 1.042 212 S CA 0.937 59.015 58.200 -0.203 0.000 0.935 212 S CB 0.087 63.179 63.200 -0.180 0.000 0.801 212 S HN 0.609 nan 8.310 nan 0.000 0.509 213 S N 1.909 117.308 115.700 -0.501 0.000 2.453 213 S HA -0.085 4.385 4.470 -0.001 0.000 0.231 213 S C 1.190 175.609 174.600 -0.302 0.000 1.005 213 S CA 0.855 58.705 58.200 -0.584 0.000 0.949 213 S CB -0.393 62.106 63.200 -1.167 0.000 0.774 213 S HN 0.265 nan 8.310 nan 0.000 0.510 214 D N 2.514 122.807 120.400 -0.178 0.000 2.092 214 D HA -0.022 4.618 4.640 -0.001 0.000 0.193 214 D C 2.218 178.688 176.300 0.283 0.000 0.994 214 D CA 1.596 55.644 54.000 0.079 0.000 0.828 214 D CB -1.088 39.825 40.800 0.187 0.000 0.963 214 D HN 0.534 nan 8.370 nan 0.000 0.450 215 G N -0.162 108.693 108.800 0.093 0.000 2.418 215 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.217 215 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.217 215 G C 1.715 176.641 174.900 0.045 0.000 1.158 215 G CA 1.561 46.702 45.100 0.068 0.000 0.771 215 G HN 0.243 nan 8.290 nan 0.000 0.545 216 T N 1.716 116.197 114.554 -0.122 0.000 2.708 216 T HA -0.010 4.339 4.350 -0.001 0.000 0.266 216 T C 2.828 177.429 174.700 -0.165 0.000 1.037 216 T CA 1.583 63.497 62.100 -0.310 0.000 1.146 216 T CB -0.428 68.019 68.868 -0.701 0.000 0.865 216 T HN 0.380 nan 8.240 nan 0.000 0.435 217 A N 0.881 123.702 122.820 0.002 0.000 1.908 217 A HA -0.081 4.238 4.320 -0.001 0.000 0.218 217 A C 2.039 179.883 177.584 0.433 0.000 1.181 217 A CA 1.545 53.743 52.037 0.269 0.000 0.627 217 A CB -0.969 18.101 19.000 0.117 0.000 0.818 217 A HN 0.494 nan 8.150 nan 0.000 0.445 218 F N 1.174 121.319 119.950 0.326 0.000 2.163 218 F HA -0.115 4.412 4.527 -0.000 0.000 0.297 218 F C 2.040 177.867 175.800 0.044 0.000 1.094 218 F CA 1.711 59.805 58.000 0.157 0.000 1.290 218 F CB -0.170 38.768 39.000 -0.103 0.000 1.017 218 F HN 0.204 nan 8.300 nan 0.000 0.483 219 N N 0.364 119.132 118.700 0.114 0.000 2.084 219 N HA -0.240 4.499 4.740 -0.001 0.000 0.190 219 N C 1.849 177.354 175.510 -0.007 0.000 1.030 219 N CA 1.615 54.675 53.050 0.016 0.000 0.849 219 N CB -1.156 37.353 38.487 0.036 0.000 1.012 219 N HN 0.393 nan 8.380 nan 0.000 0.423 220 F N 1.888 121.799 119.950 -0.066 0.000 2.091 220 F HA -0.117 4.410 4.527 -0.001 0.000 0.299 220 F C 1.981 177.723 175.800 -0.096 0.000 1.103 220 F CA 1.271 59.264 58.000 -0.011 0.000 1.228 220 F CB -0.562 38.516 39.000 0.129 0.000 0.984 220 F HN -0.051 nan 8.300 nan 0.000 0.477 221 L N -0.095 120.780 121.223 -0.579 0.000 2.093 221 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 221 L C 2.826 179.274 176.870 -0.702 0.000 1.085 221 L CA 1.024 55.298 54.840 -0.943 0.000 0.755 221 L CB -1.280 40.416 42.059 -0.604 0.000 0.904 221 L HN 0.269 nan 8.230 nan 0.000 0.435 222 A N 0.446 122.975 122.820 -0.484 0.000 1.877 222 A HA -0.198 4.121 4.320 -0.001 0.000 0.216 222 A C 2.412 179.959 177.584 -0.062 0.000 1.186 222 A CA 1.570 53.514 52.037 -0.154 0.000 0.620 222 A CB -0.406 18.502 19.000 -0.153 0.000 0.822 222 A HN 0.319 nan 8.150 nan 0.000 0.443 223 R N -0.621 119.805 120.500 -0.123 0.000 2.062 223 R HA 0.055 4.395 4.340 -0.001 0.000 0.229 223 R C 2.528 178.781 176.300 -0.079 0.000 1.128 223 R CA 1.127 57.201 56.100 -0.045 0.000 0.960 223 R CB -0.448 29.862 30.300 0.017 0.000 0.855 223 R HN 0.485 nan 8.270 nan 0.000 0.432 224 A N 0.831 123.510 122.820 -0.236 0.000 1.877 224 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 224 A C 1.799 179.335 177.584 -0.080 0.000 1.186 224 A CA 1.224 53.148 52.037 -0.188 0.000 0.620 224 A CB -0.453 18.266 19.000 -0.469 0.000 0.822 224 A HN 0.160 nan 8.150 nan 0.000 0.443 225 F N -1.965 117.719 119.950 -0.443 0.000 2.187 225 F HA 0.057 4.584 4.527 -0.001 0.000 0.295 225 F C 1.308 176.655 175.800 -0.756 0.000 1.091 225 F CA 0.474 58.031 58.000 -0.739 0.000 1.308 225 F CB -0.768 37.497 39.000 -1.226 0.000 1.030 225 F HN 0.354 nan 8.300 nan 0.000 0.487 226 Y N -1.392 118.973 120.300 0.107 0.000 2.675 226 Y HA 0.462 5.012 4.550 -0.001 0.000 0.248 226 Y C 1.570 177.453 175.900 -0.027 0.000 1.161 226 Y CA -0.539 57.569 58.100 0.012 0.000 1.203 226 Y CB -0.129 38.295 38.460 -0.060 0.000 1.262 226 Y HN 0.068 nan 8.280 nan 0.000 0.544 227 G N 1.531 110.372 108.800 0.069 0.000 2.341 227 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.292 227 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.292 227 G C -0.108 174.817 174.900 0.042 0.000 1.021 227 G CA 0.987 46.115 45.100 0.048 0.000 0.905 227 G HN 0.284 nan 8.290 nan 0.000 0.508 228 T N 0.008 114.594 114.554 0.054 0.000 2.881 228 T HA 0.406 4.755 4.350 -0.001 0.000 0.291 228 T C -0.329 174.426 174.700 0.092 0.000 0.990 228 T CA -0.749 61.377 62.100 0.043 0.000 0.976 228 T CB 1.497 70.340 68.868 -0.041 0.000 0.970 228 T HN 0.240 nan 8.240 nan 0.000 0.438 229 N N 3.769 122.518 118.700 0.081 0.000 2.406 229 N HA 0.267 5.007 4.740 -0.001 0.000 0.251 229 N C -1.834 173.758 175.510 0.137 0.000 1.069 229 N CA -2.190 50.912 53.050 0.086 0.000 0.947 229 N CB 1.598 40.117 38.487 0.053 0.000 1.111 229 N HN 0.170 nan 8.380 nan 0.000 0.497 230 P HA -0.084 nan 4.420 nan 0.000 0.219 230 P C 0.686 178.021 177.300 0.058 0.000 1.146 230 P CA 0.952 64.129 63.100 0.129 0.000 0.808 230 P CB 0.249 31.968 31.700 0.031 0.000 0.779 231 A N -0.213 122.630 122.820 0.040 0.000 2.019 231 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 231 A C 1.623 179.221 177.584 0.023 0.000 1.164 231 A CA 1.626 53.672 52.037 0.016 0.000 0.644 231 A CB -0.993 18.012 19.000 0.008 0.000 0.805 231 A HN 0.091 nan 8.150 nan 0.000 0.449 232 D N -0.282 120.144 120.400 0.042 0.000 2.328 232 D HA 0.074 4.714 4.640 -0.001 0.000 0.221 232 D C 0.879 177.204 176.300 0.043 0.000 1.072 232 D CA 1.045 55.065 54.000 0.034 0.000 0.850 232 D CB 0.112 40.930 40.800 0.030 0.000 0.922 232 D HN 0.607 nan 8.370 nan 0.000 0.516 233 T N -3.477 111.119 114.554 0.070 0.000 2.883 233 T HA 0.354 4.703 4.350 -0.001 0.000 0.284 233 T C 1.023 175.755 174.700 0.052 0.000 1.041 233 T CA -0.746 61.407 62.100 0.089 0.000 1.007 233 T CB 2.143 71.152 68.868 0.235 0.000 1.220 233 T HN -0.332 nan 8.240 nan 0.000 0.552 234 K N -0.243 120.186 120.400 0.049 0.000 2.362 234 K HA 0.179 4.499 4.320 -0.001 0.000 0.200 234 K C 1.896 178.482 176.600 -0.023 0.000 1.046 234 K CA 0.414 56.707 56.287 0.011 0.000 0.952 234 K CB -0.349 32.158 32.500 0.011 0.000 0.753 234 K HN 0.442 nan 8.250 nan 0.000 0.466 235 L N 0.767 121.969 121.223 -0.034 0.000 2.201 235 L HA -0.178 4.162 4.340 -0.001 0.000 0.212 235 L C 0.895 177.672 176.870 -0.155 0.000 1.105 235 L CA 1.151 55.892 54.840 -0.166 0.000 0.775 235 L CB -0.275 41.549 42.059 -0.392 0.000 0.913 235 L HN 0.299 nan 8.230 nan 0.000 0.440 236 K N -1.424 118.923 120.400 -0.089 0.000 1.867 236 K HA -0.333 3.986 4.320 -0.001 0.000 0.140 236 K C 0.820 177.361 176.600 -0.098 0.000 1.408 236 K CA 1.342 57.585 56.287 -0.072 0.000 0.461 236 K CB -1.220 31.242 32.500 -0.064 0.000 0.594 236 K HN 0.275 nan 8.250 nan 0.000 0.888 237 A N 1.072 123.834 122.820 -0.095 0.000 2.415 237 A HA 0.095 4.415 4.320 -0.001 0.000 0.248 237 A C 0.751 178.244 177.584 -0.152 0.000 1.299 237 A CA 0.547 52.521 52.037 -0.105 0.000 0.899 237 A CB 0.037 18.995 19.000 -0.070 0.000 0.997 237 A HN 0.463 nan 8.150 nan 0.000 0.506 238 D N 0.530 120.816 120.400 -0.190 0.000 2.277 238 D HA 0.037 4.676 4.640 -0.001 0.000 0.208 238 D C 2.162 178.269 176.300 -0.321 0.000 0.962 238 D CA 1.089 54.964 54.000 -0.208 0.000 0.865 238 D CB -0.153 40.542 40.800 -0.176 0.000 0.939 238 D HN 0.411 nan 8.370 nan 0.000 0.510 239 A N 1.918 124.429 122.820 -0.514 0.000 1.884 239 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 239 A C -0.159 176.963 177.584 -0.770 0.000 1.197 239 A CA 1.726 53.248 52.037 -0.859 0.000 0.637 239 A CB -1.657 16.334 19.000 -1.683 0.000 0.827 239 A HN 0.207 nan 8.150 nan 0.000 0.450 240 P HA -0.128 nan 4.420 nan 0.000 0.215 240 P C 1.752 178.945 177.300 -0.179 0.000 1.157 240 P CA 1.842 64.724 63.100 -0.364 0.000 0.874 240 P CB -0.440 31.275 31.700 0.025 0.000 0.790 241 G N -0.388 108.337 108.800 -0.126 0.000 2.418 241 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.217 241 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.217 241 G C 1.521 176.387 174.900 -0.056 0.000 1.158 241 G CA 0.558 45.628 45.100 -0.050 0.000 0.771 241 G HN 0.213 nan 8.290 nan 0.000 0.545 242 L N 0.018 121.153 121.223 -0.146 0.000 2.017 242 L HA -0.053 4.286 4.340 -0.001 0.000 0.208 242 L C 2.872 179.720 176.870 -0.036 0.000 1.073 242 L CA 0.963 55.733 54.840 -0.116 0.000 0.745 242 L CB -0.395 41.534 42.059 -0.217 0.000 0.894 242 L HN 0.194 nan 8.230 nan 0.000 0.432 243 I N -0.888 119.584 120.570 -0.164 0.000 2.315 243 I HA -0.241 3.929 4.170 -0.001 0.000 0.248 243 I C 2.518 178.751 176.117 0.193 0.000 1.117 243 I CA 1.249 62.539 61.300 -0.016 0.000 1.404 243 I CB -0.524 37.184 38.000 -0.488 0.000 1.071 243 I HN 0.238 nan 8.210 nan 0.000 0.419 244 T N 0.642 115.279 114.554 0.138 0.000 2.674 244 T HA -0.245 4.104 4.350 -0.001 0.000 0.265 244 T C 1.960 176.800 174.700 0.234 0.000 1.039 244 T CA 1.614 63.854 62.100 0.233 0.000 1.150 244 T CB -0.187 68.810 68.868 0.215 0.000 0.864 244 T HN 0.291 nan 8.240 nan 0.000 0.427 245 K N -0.542 119.993 120.400 0.225 0.000 2.032 245 K HA -0.189 4.130 4.320 -0.001 0.000 0.209 245 K C 2.192 179.041 176.600 0.415 0.000 1.048 245 K CA 1.676 58.140 56.287 0.295 0.000 0.927 245 K CB -0.317 32.309 32.500 0.211 0.000 0.712 245 K HN 0.454 nan 8.250 nan 0.000 0.441 246 W N 1.128 122.532 121.300 0.173 0.000 2.355 246 W HA -0.213 4.446 4.660 -0.001 0.000 0.309 246 W C 1.596 178.323 176.519 0.347 0.000 1.206 246 W CA 1.457 58.937 57.345 0.224 0.000 1.284 246 W CB -0.581 29.009 29.460 0.218 0.000 1.145 246 W HN -0.135 nan 8.180 nan 0.000 0.502 247 V N 1.531 121.519 119.914 0.122 0.000 2.392 247 V HA -0.330 3.790 4.120 -0.001 0.000 0.249 247 V C 2.332 178.481 176.094 0.091 0.000 1.059 247 V CA 2.087 64.331 62.300 -0.093 0.000 1.051 247 V CB -1.012 30.726 31.823 -0.142 0.000 0.658 247 V HN 0.263 nan 8.190 nan 0.000 0.455 248 L N -1.886 119.465 121.223 0.214 0.000 2.291 248 L HA -0.053 4.286 4.340 -0.001 0.000 0.214 248 L C 2.239 179.299 176.870 0.318 0.000 1.120 248 L CA 1.036 56.021 54.840 0.241 0.000 0.799 248 L CB -0.465 41.721 42.059 0.211 0.000 0.925 248 L HN 0.241 nan 8.230 nan 0.000 0.446 249 F N 0.225 120.291 119.950 0.193 0.000 2.325 249 F HA -0.103 4.423 4.527 -0.001 0.000 0.299 249 F C 2.390 178.349 175.800 0.264 0.000 1.090 249 F CA 1.024 59.182 58.000 0.264 0.000 1.392 249 F CB -0.346 38.778 39.000 0.207 0.000 1.053 249 F HN 0.151 nan 8.300 nan 0.000 0.521 250 N N -0.177 118.699 118.700 0.293 0.000 2.207 250 N HA -0.009 4.731 4.740 -0.001 0.000 0.182 250 N C 1.604 177.287 175.510 0.289 0.000 1.020 250 N CA 1.077 54.282 53.050 0.259 0.000 0.858 250 N CB 0.042 38.675 38.487 0.242 0.000 0.991 250 N HN 0.289 nan 8.380 nan 0.000 0.427 251 L N 0.349 121.716 121.223 0.239 0.000 2.766 251 L HA 0.109 4.448 4.340 -0.001 0.000 0.242 251 L C 1.783 178.725 176.870 0.121 0.000 1.136 251 L CA 0.028 55.008 54.840 0.234 0.000 0.933 251 L CB -0.168 42.029 42.059 0.231 0.000 1.241 251 L HN 0.187 nan 8.230 nan 0.000 0.522 252 H N -0.242 118.902 119.070 0.123 0.000 2.426 252 H HA -0.095 4.460 4.556 -0.000 0.000 0.298 252 H C -1.063 174.312 175.328 0.078 0.000 1.107 252 H CA 1.166 57.249 56.048 0.059 0.000 1.298 252 H CB -1.876 27.864 29.762 -0.037 0.000 1.377 252 H HN 0.158 nan 8.280 nan 0.000 0.519 253 P HA -0.064 nan 4.420 nan 0.000 0.225 253 P C 0.666 177.940 177.300 -0.043 0.000 1.148 253 P CA 1.138 64.088 63.100 -0.251 0.000 0.779 253 P CB 0.041 31.276 31.700 -0.775 0.000 0.780 254 L N -2.635 118.643 121.223 0.092 0.000 2.693 254 L HA 0.249 4.588 4.340 -0.001 0.000 0.235 254 L C 0.568 177.718 176.870 0.466 0.000 1.127 254 L CA -0.035 54.980 54.840 0.291 0.000 0.914 254 L CB -0.064 42.151 42.059 0.261 0.000 1.193 254 L HN -0.104 nan 8.230 nan 0.000 0.502 255 L N -1.202 120.209 121.223 0.314 0.000 2.370 255 L HA 0.557 4.897 4.340 -0.001 0.000 0.266 255 L C -0.244 176.680 176.870 0.089 0.000 1.002 255 L CA -0.335 54.662 54.840 0.262 0.000 0.818 255 L CB 2.294 44.467 42.059 0.190 0.000 1.325 255 L HN -0.167 nan 8.230 nan 0.000 0.418 256 S N 1.246 116.993 115.700 0.079 0.000 2.566 256 S HA 0.773 5.242 4.470 -0.001 0.000 0.298 256 S C -0.281 174.347 174.600 0.047 0.000 1.083 256 S CA -0.636 57.559 58.200 -0.009 0.000 0.978 256 S CB 1.125 64.325 63.200 -0.000 0.000 1.073 256 S HN 0.413 nan 8.310 nan 0.000 0.491 257 I N 1.657 122.243 120.570 0.026 0.000 4.317 257 I HA 0.487 4.657 4.170 -0.001 0.000 0.222 257 I C 2.013 178.157 176.117 0.046 0.000 1.154 257 I CA -0.546 60.775 61.300 0.035 0.000 1.457 257 I CB -0.356 37.654 38.000 0.015 0.000 1.384 257 I HN 0.771 nan 8.210 nan 0.000 0.453 258 G N 1.197 110.016 108.800 0.031 0.000 2.421 258 G HA2 0.088 4.048 3.960 -0.001 0.000 0.217 258 G HA3 0.088 4.048 3.960 -0.001 0.000 0.217 258 G C 0.865 175.779 174.900 0.024 0.000 1.143 258 G CA -0.003 45.116 45.100 0.031 0.000 0.784 258 G HN 0.326 nan 8.290 nan 0.000 0.541 259 L N 1.508 122.733 121.223 0.004 0.000 2.506 259 L HA 0.166 4.505 4.340 -0.001 0.000 0.281 259 L C -1.931 174.913 176.870 -0.044 0.000 1.228 259 L CA -1.544 53.279 54.840 -0.027 0.000 0.850 259 L CB -0.086 41.943 42.059 -0.050 0.000 1.110 259 L HN -0.014 nan 8.230 nan 0.000 0.496 260 P HA 0.031 nan 4.420 nan 0.000 0.269 260 P C 0.375 177.516 177.300 -0.265 0.000 1.215 260 P CA -0.350 62.649 63.100 -0.168 0.000 0.780 260 P CB 0.477 32.088 31.700 -0.149 0.000 0.898 261 R N 2.123 122.309 120.500 -0.524 0.000 2.140 261 R HA -0.201 4.139 4.340 -0.001 0.000 0.250 261 R C 1.520 177.612 176.300 -0.347 0.000 1.150 261 R CA 2.547 58.208 56.100 -0.732 0.000 0.966 261 R CB -0.904 28.746 30.300 -1.083 0.000 0.869 261 R HN 0.424 nan 8.270 nan 0.000 0.445 262 V N -1.836 117.921 119.914 -0.261 0.000 2.759 262 V HA -0.099 4.021 4.120 -0.001 0.000 0.256 262 V C 1.984 178.024 176.094 -0.090 0.000 1.080 262 V CA 1.500 63.714 62.300 -0.142 0.000 1.101 262 V CB -0.441 31.312 31.823 -0.117 0.000 0.698 262 V HN 0.288 nan 8.190 nan 0.000 0.477 263 I N -0.291 120.214 120.570 -0.109 0.000 2.685 263 I HA 0.010 4.180 4.170 -0.001 0.000 0.251 263 I C 2.766 178.822 176.117 -0.102 0.000 1.102 263 I CA 0.886 62.135 61.300 -0.085 0.000 1.442 263 I CB -0.372 37.580 38.000 -0.081 0.000 1.194 263 I HN 0.190 nan 8.210 nan 0.000 0.448 264 E N 1.135 121.251 120.200 -0.140 0.000 2.058 264 E HA -0.225 4.125 4.350 -0.001 0.000 0.194 264 E C 2.071 178.503 176.600 -0.279 0.000 0.997 264 E CA 1.217 57.475 56.400 -0.237 0.000 0.801 264 E CB -0.014 29.553 29.700 -0.221 0.000 0.746 264 E HN 0.378 nan 8.360 nan 0.000 0.450 265 E N -0.162 119.995 120.200 -0.073 0.000 2.033 265 E HA -0.171 4.179 4.350 -0.001 0.000 0.199 265 E C -0.550 176.115 176.600 0.110 0.000 1.011 265 E CA 1.411 57.885 56.400 0.123 0.000 0.815 265 E CB -1.354 28.491 29.700 0.242 0.000 0.755 265 E HN 0.367 nan 8.360 nan 0.000 0.451 266 P HA -0.074 nan 4.420 nan 0.000 0.222 266 P C 1.778 179.143 177.300 0.110 0.000 1.153 266 P CA 0.771 63.951 63.100 0.134 0.000 0.798 266 P CB 0.066 31.833 31.700 0.112 0.000 0.796 267 L N 0.296 121.520 121.223 0.002 0.000 2.095 267 L HA 0.071 4.411 4.340 -0.001 0.000 0.204 267 L C 2.175 178.984 176.870 -0.101 0.000 1.080 267 L CA 1.613 56.420 54.840 -0.055 0.000 0.759 267 L CB -0.516 41.481 42.059 -0.103 0.000 0.914 267 L HN -0.088 nan 8.230 nan 0.000 0.439 268 I N -6.842 113.645 120.570 -0.137 0.000 4.439 268 I HA 0.240 4.409 4.170 -0.001 0.000 0.331 268 I C 1.030 177.272 176.117 0.207 0.000 1.345 268 I CA -0.096 61.160 61.300 -0.073 0.000 1.193 268 I CB -0.028 37.876 38.000 -0.161 0.000 1.221 268 I HN -0.023 nan 8.210 nan 0.000 0.429 269 H N 0.780 119.895 119.070 0.076 0.000 2.705 269 H HA 0.363 4.919 4.556 -0.000 0.000 0.269 269 H C 1.361 176.701 175.328 0.021 0.000 0.998 269 H CA 0.725 56.797 56.048 0.039 0.000 1.193 269 H CB 0.514 30.298 29.762 0.037 0.000 1.485 269 H HN 0.290 nan 8.280 nan 0.000 0.521 270 T N -0.780 113.871 114.554 0.162 0.000 3.071 270 T HA 0.195 4.545 4.350 -0.001 0.000 0.239 270 T C 0.145 174.778 174.700 -0.111 0.000 0.997 270 T CA 0.414 62.508 62.100 -0.011 0.000 1.134 270 T CB 0.505 69.397 68.868 0.041 0.000 0.928 270 T HN -0.069 nan 8.240 nan 0.000 0.453 271 F N 0.919 120.983 119.950 0.190 0.000 2.611 271 F HA 0.564 5.091 4.527 -0.001 0.000 0.324 271 F C 0.208 176.114 175.800 0.176 0.000 1.061 271 F CA -1.258 56.844 58.000 0.170 0.000 0.954 271 F CB 1.495 40.560 39.000 0.109 0.000 1.301 271 F HN -0.225 nan 8.300 nan 0.000 0.482 272 S N 1.935 117.863 115.700 0.380 0.000 2.531 272 S HA 0.330 4.800 4.470 -0.001 0.000 0.279 272 S C -0.171 174.561 174.600 0.221 0.000 1.305 272 S CA -0.614 57.796 58.200 0.350 0.000 1.058 272 S CB 0.138 63.497 63.200 0.264 0.000 0.899 272 S HN 0.338 nan 8.310 nan 0.000 0.493 273 L N 5.311 126.586 121.223 0.088 0.000 2.453 273 L HA 0.206 4.546 4.340 -0.001 0.000 0.272 273 L C -1.748 175.189 176.870 0.112 0.000 1.182 273 L CA -1.562 53.172 54.840 -0.177 0.000 0.858 273 L CB -0.087 41.495 42.059 -0.793 0.000 1.120 273 L HN 0.385 nan 8.230 nan 0.000 0.474 274 P HA 0.140 nan 4.420 nan 0.000 0.276 274 P C -2.329 175.199 177.300 0.380 0.000 1.243 274 P CA -1.557 61.679 63.100 0.226 0.000 0.768 274 P CB 0.665 32.447 31.700 0.136 0.000 0.856 275 P HA -0.155 nan 4.420 nan 0.000 0.219 275 P C 1.451 178.801 177.300 0.084 0.000 1.146 275 P CA 1.448 64.687 63.100 0.231 0.000 0.808 275 P CB -0.277 31.515 31.700 0.154 0.000 0.779 276 A N -0.254 122.617 122.820 0.084 0.000 1.978 276 A HA -0.167 4.153 4.320 -0.001 0.000 0.220 276 A C 2.029 179.619 177.584 0.009 0.000 1.170 276 A CA 1.333 53.392 52.037 0.036 0.000 0.636 276 A CB -1.588 17.436 19.000 0.041 0.000 0.810 276 A HN 0.182 nan 8.150 nan 0.000 0.448 277 L N -1.073 120.173 121.223 0.038 0.000 2.610 277 L HA 0.029 4.369 4.340 -0.001 0.000 0.232 277 L C 1.732 178.472 176.870 -0.216 0.000 1.149 277 L CA 0.363 55.210 54.840 0.011 0.000 0.872 277 L CB 0.227 42.420 42.059 0.224 0.000 0.992 277 L HN 0.319 nan 8.230 nan 0.000 0.447 278 V N -1.650 118.027 119.914 -0.395 0.000 3.432 278 V HA 0.052 4.172 4.120 -0.001 0.000 0.298 278 V C 2.030 178.060 176.094 -0.108 0.000 1.464 278 V CA 0.123 62.172 62.300 -0.420 0.000 1.046 278 V CB 0.241 31.524 31.823 -0.901 0.000 0.887 278 V HN 0.188 nan 8.190 nan 0.000 0.441 279 K N 1.406 121.771 120.400 -0.059 0.000 2.044 279 K HA -0.168 4.152 4.320 -0.001 0.000 0.210 279 K C 2.264 178.902 176.600 0.063 0.000 1.049 279 K CA 2.128 58.424 56.287 0.015 0.000 0.927 279 K CB -0.458 32.042 32.500 0.001 0.000 0.713 279 K HN 0.705 nan 8.250 nan 0.000 0.443 280 S N 0.478 116.193 115.700 0.024 0.000 2.428 280 S HA -0.085 4.384 4.470 -0.001 0.000 0.230 280 S C 1.462 176.074 174.600 0.020 0.000 1.014 280 S CA 0.911 59.126 58.200 0.025 0.000 0.957 280 S CB -0.008 63.196 63.200 0.007 0.000 0.784 280 S HN 0.151 nan 8.310 nan 0.000 0.499 281 D N 0.740 121.148 120.400 0.012 0.000 2.103 281 D HA -0.044 4.596 4.640 -0.001 0.000 0.199 281 D C 1.588 177.880 176.300 -0.015 0.000 0.978 281 D CA 1.106 55.101 54.000 -0.008 0.000 0.829 281 D CB -0.602 40.193 40.800 -0.008 0.000 0.981 281 D HN 0.507 nan 8.370 nan 0.000 0.464 282 Y N 1.558 121.791 120.300 -0.112 0.000 2.114 282 Y HA -0.326 4.223 4.550 -0.001 0.000 0.282 282 Y C 2.499 178.359 175.900 -0.067 0.000 1.165 282 Y CA 2.164 60.155 58.100 -0.182 0.000 1.148 282 Y CB -0.189 38.170 38.460 -0.169 0.000 0.972 282 Y HN -0.094 nan 8.280 nan 0.000 0.504 283 Q N 0.418 120.281 119.800 0.105 0.000 2.124 283 Q HA -0.179 4.161 4.340 -0.001 0.000 0.202 283 Q C 2.251 178.271 176.000 0.034 0.000 0.977 283 Q CA 1.829 57.684 55.803 0.086 0.000 0.850 283 Q CB -0.201 28.585 28.738 0.081 0.000 0.901 283 Q HN 0.437 nan 8.270 nan 0.000 0.429 284 R N -0.462 120.029 120.500 -0.014 0.000 2.096 284 R HA -0.154 4.185 4.340 -0.001 0.000 0.240 284 R C 2.352 178.619 176.300 -0.056 0.000 1.139 284 R CA 1.722 57.800 56.100 -0.037 0.000 0.952 284 R CB -0.578 29.679 30.300 -0.071 0.000 0.854 284 R HN 0.316 nan 8.270 nan 0.000 0.436 285 L N -0.852 120.286 121.223 -0.142 0.000 2.017 285 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 285 L C 2.456 179.349 176.870 0.039 0.000 1.073 285 L CA 1.347 56.118 54.840 -0.115 0.000 0.745 285 L CB -0.619 41.272 42.059 -0.280 0.000 0.894 285 L HN 0.194 nan 8.230 nan 0.000 0.432 286 Y N 1.034 121.167 120.300 -0.279 0.000 2.114 286 Y HA -0.365 4.185 4.550 -0.001 0.000 0.282 286 Y C 2.706 178.568 175.900 -0.064 0.000 1.165 286 Y CA 2.208 60.179 58.100 -0.215 0.000 1.148 286 Y CB -0.119 38.175 38.460 -0.277 0.000 0.972 286 Y HN 0.211 nan 8.280 nan 0.000 0.504 287 E N -0.618 119.653 120.200 0.119 0.000 2.070 287 E HA -0.308 4.042 4.350 -0.001 0.000 0.197 287 E C 2.138 178.695 176.600 -0.070 0.000 1.004 287 E CA 1.597 58.024 56.400 0.045 0.000 0.805 287 E CB -0.565 29.178 29.700 0.071 0.000 0.744 287 E HN 0.575 nan 8.360 nan 0.000 0.451 288 F N -0.042 119.790 119.950 -0.197 0.000 2.134 288 F HA -0.176 4.350 4.527 -0.001 0.000 0.299 288 F C 1.701 177.229 175.800 -0.454 0.000 1.097 288 F CA 1.475 59.291 58.000 -0.307 0.000 1.264 288 F CB -0.285 38.507 39.000 -0.346 0.000 1.001 288 F HN 0.012 nan 8.300 nan 0.000 0.479 289 F N -0.215 119.571 119.950 -0.273 0.000 2.186 289 F HA -0.117 4.409 4.527 -0.001 0.000 0.299 289 F C 2.143 177.581 175.800 -0.604 0.000 1.090 289 F CA 1.166 58.859 58.000 -0.512 0.000 1.307 289 F CB -0.935 37.829 39.000 -0.393 0.000 1.019 289 F HN 0.046 nan 8.300 nan 0.000 0.489 290 L N 0.304 121.265 121.223 -0.436 0.000 2.083 290 L HA -0.172 4.167 4.340 -0.001 0.000 0.209 290 L C 1.979 178.663 176.870 -0.310 0.000 1.083 290 L CA 1.936 56.531 54.840 -0.407 0.000 0.752 290 L CB -0.598 41.202 42.059 -0.431 0.000 0.899 290 L HN 0.120 nan 8.230 nan 0.000 0.433 291 E N -1.360 118.639 120.200 -0.336 0.000 2.170 291 E HA -0.058 4.291 4.350 -0.001 0.000 0.191 291 E C 1.963 178.349 176.600 -0.356 0.000 0.981 291 E CA 0.992 57.218 56.400 -0.290 0.000 0.830 291 E CB 0.103 29.655 29.700 -0.246 0.000 0.775 291 E HN 0.471 nan 8.360 nan 0.000 0.470 292 S N 0.411 115.771 115.700 -0.568 0.000 2.478 292 S HA 0.096 4.566 4.470 -0.001 0.000 0.222 292 S C 1.606 175.976 174.600 -0.383 0.000 1.008 292 S CA 0.422 58.273 58.200 -0.583 0.000 0.928 292 S CB 0.597 63.157 63.200 -1.066 0.000 0.781 292 S HN 0.229 nan 8.310 nan 0.000 0.518 293 A N 1.394 123.979 122.820 -0.392 0.000 2.411 293 A HA 0.561 4.880 4.320 -0.001 0.000 0.251 293 A C 1.864 179.415 177.584 -0.055 0.000 1.317 293 A CA 0.326 52.230 52.037 -0.221 0.000 0.904 293 A CB -0.834 17.986 19.000 -0.300 0.000 0.993 293 A HN 0.415 nan 8.150 nan 0.000 0.504 294 G N 0.310 109.070 108.800 -0.067 0.000 2.513 294 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.219 294 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.219 294 G C 1.334 176.238 174.900 0.008 0.000 1.160 294 G CA 1.276 46.352 45.100 -0.040 0.000 0.767 294 G HN 0.626 nan 8.290 nan 0.000 0.571 295 E N -0.442 119.790 120.200 0.053 0.000 2.150 295 E HA -0.064 4.286 4.350 -0.001 0.000 0.193 295 E C 2.462 179.142 176.600 0.133 0.000 0.985 295 E CA 0.435 56.890 56.400 0.091 0.000 0.814 295 E CB -0.006 29.762 29.700 0.114 0.000 0.752 295 E HN 0.360 nan 8.360 nan 0.000 0.466 296 I N 0.633 121.291 120.570 0.148 0.000 2.439 296 I HA -0.183 3.987 4.170 -0.001 0.000 0.251 296 I C 2.085 178.216 176.117 0.022 0.000 1.139 296 I CA 1.004 62.397 61.300 0.156 0.000 1.438 296 I CB -0.828 37.292 38.000 0.202 0.000 1.085 296 I HN 0.224 nan 8.210 nan 0.000 0.427 297 L N -0.292 120.927 121.223 -0.006 0.000 2.291 297 L HA -0.089 4.250 4.340 -0.001 0.000 0.214 297 L C 2.529 179.362 176.870 -0.063 0.000 1.120 297 L CA 0.312 55.121 54.840 -0.050 0.000 0.799 297 L CB -0.389 41.631 42.059 -0.064 0.000 0.925 297 L HN 0.007 nan 8.230 nan 0.000 0.446 298 V N -0.054 119.828 119.914 -0.053 0.000 2.358 298 V HA -0.254 3.866 4.120 -0.001 0.000 0.246 298 V C 2.504 178.516 176.094 -0.137 0.000 1.047 298 V CA 1.854 64.112 62.300 -0.071 0.000 1.035 298 V CB -0.209 31.590 31.823 -0.040 0.000 0.658 298 V HN 0.414 nan 8.190 nan 0.000 0.452 299 E N 0.620 120.688 120.200 -0.219 0.000 2.153 299 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 299 E C 2.080 178.525 176.600 -0.258 0.000 0.988 299 E CA 1.458 57.616 56.400 -0.403 0.000 0.811 299 E CB -0.372 28.806 29.700 -0.869 0.000 0.746 299 E HN 0.533 nan 8.360 nan 0.000 0.466 300 A N 0.724 123.445 122.820 -0.166 0.000 1.930 300 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 300 A C 1.800 179.326 177.584 -0.098 0.000 1.175 300 A CA 1.698 53.664 52.037 -0.120 0.000 0.627 300 A CB -0.608 18.336 19.000 -0.093 0.000 0.815 300 A HN 0.248 nan 8.150 nan 0.000 0.443 301 D N 0.097 120.443 120.400 -0.090 0.000 2.116 301 D HA -0.162 4.478 4.640 -0.001 0.000 0.193 301 D C 1.882 178.138 176.300 -0.073 0.000 0.998 301 D CA 1.637 55.596 54.000 -0.068 0.000 0.836 301 D CB -0.308 40.456 40.800 -0.059 0.000 0.951 301 D HN 0.496 nan 8.370 nan 0.000 0.449 302 K N 0.002 120.342 120.400 -0.100 0.000 2.097 302 K HA -0.010 4.310 4.320 -0.001 0.000 0.206 302 K C 2.137 178.685 176.600 -0.086 0.000 1.049 302 K CA 0.524 56.754 56.287 -0.096 0.000 0.933 302 K CB -0.117 32.305 32.500 -0.131 0.000 0.717 302 K HN 0.128 nan 8.250 nan 0.000 0.442 303 L N -0.306 120.856 121.223 -0.101 0.000 2.551 303 L HA 0.020 4.359 4.340 -0.001 0.000 0.228 303 L C 1.067 177.903 176.870 -0.057 0.000 1.153 303 L CA 0.560 55.351 54.840 -0.082 0.000 0.851 303 L CB -0.166 41.833 42.059 -0.099 0.000 0.959 303 L HN 0.491 nan 8.230 nan 0.000 0.451 304 G N 0.692 109.461 108.800 -0.051 0.000 2.137 304 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.237 304 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.237 304 G C 0.058 174.941 174.900 -0.029 0.000 1.002 304 G CA -0.193 44.887 45.100 -0.033 0.000 0.702 304 G HN 0.281 nan 8.290 nan 0.000 0.515 305 I N 1.863 122.407 120.570 -0.044 0.000 2.392 305 I HA 0.449 4.618 4.170 -0.001 0.000 0.295 305 I C 1.198 177.292 176.117 -0.038 0.000 0.985 305 I CA -0.437 60.836 61.300 -0.045 0.000 1.221 305 I CB 1.757 39.715 38.000 -0.071 0.000 1.366 305 I HN 0.326 nan 8.210 nan 0.000 0.467 306 S N 5.690 121.379 115.700 -0.018 0.000 2.568 306 S HA 0.183 4.653 4.470 -0.001 0.000 0.282 306 S C 1.068 175.653 174.600 -0.026 0.000 1.338 306 S CA -0.395 57.805 58.200 -0.000 0.000 1.045 306 S CB 0.896 64.127 63.200 0.052 0.000 0.873 306 S HN 0.643 nan 8.310 nan 0.000 0.516 307 R N 1.061 121.552 120.500 -0.014 0.000 2.152 307 R HA -0.125 4.215 4.340 -0.001 0.000 0.232 307 R C 2.303 178.591 176.300 -0.019 0.000 1.117 307 R CA 1.599 57.678 56.100 -0.035 0.000 0.981 307 R CB -0.328 29.954 30.300 -0.031 0.000 0.870 307 R HN 0.950 nan 8.270 nan 0.000 0.451 308 E N 1.310 121.548 120.200 0.064 0.000 2.028 308 E HA -0.245 4.104 4.350 -0.001 0.000 0.191 308 E C 1.897 178.543 176.600 0.076 0.000 0.988 308 E CA 1.390 57.899 56.400 0.181 0.000 0.799 308 E CB 0.066 29.947 29.700 0.302 0.000 0.755 308 E HN 0.325 nan 8.360 nan 0.000 0.447 309 E N -0.010 120.093 120.200 -0.162 0.000 2.051 309 E HA -0.204 4.146 4.350 -0.001 0.000 0.192 309 E C 1.983 178.433 176.600 -0.250 0.000 0.991 309 E CA 1.148 57.225 56.400 -0.539 0.000 0.799 309 E CB -0.245 29.121 29.700 -0.557 0.000 0.748 309 E HN 0.358 nan 8.360 nan 0.000 0.449 310 A N 0.216 122.943 122.820 -0.155 0.000 1.917 310 A HA -0.219 4.101 4.320 -0.001 0.000 0.219 310 A C 2.410 179.918 177.584 -0.126 0.000 1.182 310 A CA 2.233 54.197 52.037 -0.122 0.000 0.633 310 A CB -1.095 17.843 19.000 -0.102 0.000 0.819 310 A HN 0.377 nan 8.150 nan 0.000 0.448 311 T N -0.983 113.468 114.554 -0.171 0.000 2.777 311 T HA -0.117 4.233 4.350 -0.001 0.000 0.266 311 T C 1.708 176.253 174.700 -0.258 0.000 1.040 311 T CA 1.834 63.756 62.100 -0.297 0.000 1.141 311 T CB -0.454 68.083 68.868 -0.551 0.000 0.868 311 T HN 0.746 nan 8.240 nan 0.000 0.444 312 H N 0.963 120.041 119.070 0.014 0.000 2.387 312 H HA -0.017 4.539 4.556 -0.001 0.000 0.299 312 H C 2.350 177.718 175.328 0.067 0.000 1.099 312 H CA 1.588 57.720 56.048 0.140 0.000 1.315 312 H CB -0.121 29.759 29.762 0.197 0.000 1.380 312 H HN 0.330 nan 8.280 nan 0.000 0.513 313 N N -0.308 118.437 118.700 0.074 0.000 2.216 313 N HA -0.048 4.691 4.740 -0.001 0.000 0.183 313 N C 1.469 176.992 175.510 0.022 0.000 1.017 313 N CA 0.508 53.581 53.050 0.038 0.000 0.861 313 N CB 0.095 38.550 38.487 -0.054 0.000 0.986 313 N HN 0.193 nan 8.380 nan 0.000 0.428 314 L N 0.382 121.562 121.223 -0.072 0.000 2.017 314 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 314 L C 2.238 178.889 176.870 -0.365 0.000 1.073 314 L CA 0.811 55.584 54.840 -0.111 0.000 0.745 314 L CB -0.567 41.447 42.059 -0.074 0.000 0.894 314 L HN 0.251 nan 8.230 nan 0.000 0.432 315 L N -0.747 120.081 121.223 -0.658 0.000 1.971 315 L HA -0.319 4.021 4.340 -0.001 0.000 0.215 315 L C 2.585 179.306 176.870 -0.249 0.000 1.072 315 L CA 1.803 56.051 54.840 -0.986 0.000 0.758 315 L CB -0.343 41.339 42.059 -0.628 0.000 0.889 315 L HN 0.084 nan 8.230 nan 0.000 0.433 316 F N 0.066 120.007 119.950 -0.015 0.000 2.069 316 F HA -0.280 4.246 4.527 -0.001 0.000 0.298 316 F C 2.419 178.379 175.800 0.266 0.000 1.113 316 F CA 1.752 59.924 58.000 0.287 0.000 1.214 316 F CB -0.404 38.753 39.000 0.261 0.000 0.978 316 F HN 0.187 nan 8.300 nan 0.000 0.474 317 A N -0.805 122.235 122.820 0.367 0.000 1.940 317 A HA -0.207 4.112 4.320 -0.001 0.000 0.219 317 A C 2.128 179.890 177.584 0.297 0.000 1.176 317 A CA 2.423 54.630 52.037 0.283 0.000 0.631 317 A CB -1.330 17.750 19.000 0.134 0.000 0.814 317 A HN 0.468 nan 8.150 nan 0.000 0.446 318 T N -1.504 113.210 114.554 0.267 0.000 2.852 318 T HA -0.095 4.254 4.350 -0.001 0.000 0.256 318 T C 1.925 176.903 174.700 0.463 0.000 1.038 318 T CA 1.441 63.792 62.100 0.418 0.000 1.141 318 T CB -0.466 68.729 68.868 0.545 0.000 0.869 318 T HN 0.561 nan 8.240 nan 0.000 0.439 319 C N 0.020 119.547 119.300 0.378 0.000 2.505 319 C HA 0.295 4.754 4.460 -0.001 0.000 0.279 319 C C 2.260 177.550 174.990 0.501 0.000 1.316 319 C CA -0.302 58.968 59.018 0.421 0.000 1.720 319 C CB -1.015 26.882 27.740 0.262 0.000 2.050 319 C HN 0.531 nan 8.230 nan 0.000 0.493 320 F N 1.791 121.879 119.950 0.230 0.000 2.208 320 F HA 0.063 4.590 4.527 -0.001 0.000 0.282 320 F C 2.118 178.022 175.800 0.173 0.000 1.071 320 F CA 1.507 59.536 58.000 0.048 0.000 1.228 320 F CB -0.364 38.177 39.000 -0.765 0.000 1.088 320 F HN 0.137 nan 8.300 nan 0.000 0.512 321 N N -0.568 118.450 118.700 0.529 0.000 2.039 321 N HA -0.164 4.575 4.740 -0.001 0.000 0.193 321 N C 1.494 177.253 175.510 0.415 0.000 1.044 321 N CA 2.440 55.800 53.050 0.517 0.000 0.847 321 N CB -0.547 38.204 38.487 0.440 0.000 1.030 321 N HN 0.215 nan 8.380 nan 0.000 0.422 322 T N -0.714 114.080 114.554 0.399 0.000 2.706 322 T HA -0.114 4.236 4.350 -0.001 0.000 0.255 322 T C 1.402 176.303 174.700 0.335 0.000 1.048 322 T CA 0.766 63.093 62.100 0.377 0.000 1.153 322 T CB -0.709 68.398 68.868 0.398 0.000 0.865 322 T HN 0.389 nan 8.240 nan 0.000 0.414 323 W N 2.071 123.496 121.300 0.208 0.000 2.358 323 W HA -0.019 4.641 4.660 -0.001 0.000 0.303 323 W C 2.462 179.031 176.519 0.085 0.000 1.208 323 W CA 1.382 58.822 57.345 0.160 0.000 1.274 323 W CB -0.815 28.799 29.460 0.256 0.000 1.138 323 W HN 0.307 nan 8.180 nan 0.000 0.515 324 G N 0.202 109.165 108.800 0.271 0.000 2.446 324 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.217 324 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.217 324 G C 1.663 176.508 174.900 -0.091 0.000 1.168 324 G CA 1.259 46.352 45.100 -0.012 0.000 0.771 324 G HN 0.521 nan 8.290 nan 0.000 0.551 325 G N 0.600 109.427 108.800 0.045 0.000 2.421 325 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.216 325 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.216 325 G C 1.914 176.767 174.900 -0.077 0.000 1.171 325 G CA 0.976 46.110 45.100 0.056 0.000 0.775 325 G HN 0.419 nan 8.290 nan 0.000 0.543 326 M N 0.067 119.557 119.600 -0.183 0.000 2.159 326 M HA -0.011 4.469 4.480 -0.001 0.000 0.263 326 M C 2.502 178.532 176.300 -0.451 0.000 1.063 326 M CA 1.301 56.333 55.300 -0.447 0.000 1.110 326 M CB -0.210 32.048 32.600 -0.569 0.000 1.374 326 M HN 0.155 nan 8.290 nan 0.000 0.411 327 K N 1.015 121.114 120.400 -0.502 0.000 2.103 327 K HA -0.158 4.162 4.320 -0.001 0.000 0.207 327 K C 1.625 178.094 176.600 -0.219 0.000 1.048 327 K CA 1.385 57.375 56.287 -0.494 0.000 0.930 327 K CB -0.095 31.928 32.500 -0.794 0.000 0.716 327 K HN 0.318 nan 8.250 nan 0.000 0.444 328 I N 0.515 121.000 120.570 -0.141 0.000 2.277 328 I HA -0.247 3.923 4.170 -0.001 0.000 0.243 328 I C 2.304 178.440 176.117 0.032 0.000 1.094 328 I CA 0.417 61.701 61.300 -0.027 0.000 1.393 328 I CB -0.196 37.810 38.000 0.010 0.000 1.078 328 I HN 0.147 nan 8.210 nan 0.000 0.417 329 L N 0.399 121.639 121.223 0.030 0.000 1.988 329 L HA -0.174 4.165 4.340 -0.001 0.000 0.207 329 L C 2.319 179.344 176.870 0.259 0.000 1.071 329 L CA 1.986 56.898 54.840 0.119 0.000 0.744 329 L CB -0.711 41.401 42.059 0.088 0.000 0.893 329 L HN -0.004 nan 8.230 nan 0.000 0.433 330 F N 0.323 120.230 119.950 -0.072 0.000 2.065 330 F HA -0.107 4.419 4.527 -0.001 0.000 0.298 330 F C -0.129 175.729 175.800 0.098 0.000 1.112 330 F CA 1.338 59.282 58.000 -0.094 0.000 1.212 330 F CB -2.683 36.134 39.000 -0.304 0.000 0.975 330 F HN 0.203 nan 8.300 nan 0.000 0.476 331 P HA -0.140 nan 4.420 nan 0.000 0.216 331 P C 0.979 178.343 177.300 0.107 0.000 1.150 331 P CA 1.815 65.066 63.100 0.251 0.000 0.837 331 P CB -0.233 31.607 31.700 0.233 0.000 0.786 332 N N -1.262 117.509 118.700 0.118 0.000 2.188 332 N HA -0.070 4.670 4.740 -0.001 0.000 0.184 332 N C 1.743 177.303 175.510 0.083 0.000 1.018 332 N CA 0.951 54.058 53.050 0.094 0.000 0.858 332 N CB -0.376 38.177 38.487 0.110 0.000 0.989 332 N HN 0.108 nan 8.380 nan 0.000 0.426 333 M N 0.324 119.996 119.600 0.119 0.000 2.086 333 M HA -0.147 4.333 4.480 -0.001 0.000 0.261 333 M C 2.123 178.467 176.300 0.072 0.000 1.067 333 M CA 1.233 56.606 55.300 0.121 0.000 1.116 333 M CB -0.294 32.414 32.600 0.179 0.000 1.348 333 M HN 0.016 nan 8.290 nan 0.000 0.407 334 V N 0.895 120.822 119.914 0.021 0.000 2.287 334 V HA -0.314 3.806 4.120 -0.001 0.000 0.248 334 V C 2.382 178.489 176.094 0.021 0.000 1.053 334 V CA 2.264 64.513 62.300 -0.084 0.000 1.027 334 V CB -0.865 30.653 31.823 -0.508 0.000 0.646 334 V HN 0.503 nan 8.190 nan 0.000 0.447 335 K N -0.199 120.179 120.400 -0.037 0.000 2.009 335 K HA -0.233 4.087 4.320 -0.001 0.000 0.210 335 K C 2.423 178.979 176.600 -0.073 0.000 1.049 335 K CA 1.573 57.842 56.287 -0.029 0.000 0.929 335 K CB -0.182 32.308 32.500 -0.015 0.000 0.714 335 K HN 0.180 nan 8.250 nan 0.000 0.440 336 R N 0.776 121.186 120.500 -0.150 0.000 2.073 336 R HA -0.038 4.302 4.340 -0.001 0.000 0.234 336 R C 2.399 178.370 176.300 -0.548 0.000 1.134 336 R CA 1.528 57.345 56.100 -0.473 0.000 0.952 336 R CB -0.798 29.090 30.300 -0.685 0.000 0.850 336 R HN 0.413 nan 8.270 nan 0.000 0.433 337 I N -0.110 120.329 120.570 -0.217 0.000 2.315 337 I HA -0.132 4.038 4.170 -0.001 0.000 0.248 337 I C 2.455 178.648 176.117 0.127 0.000 1.117 337 I CA 1.258 62.579 61.300 0.034 0.000 1.404 337 I CB -0.780 37.362 38.000 0.237 0.000 1.071 337 I HN 0.220 nan 8.210 nan 0.000 0.419 338 G N 1.150 110.007 108.800 0.094 0.000 2.514 338 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.217 338 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.217 338 G C 1.792 176.638 174.900 -0.090 0.000 1.198 338 G CA 0.727 45.809 45.100 -0.029 0.000 0.780 338 G HN 0.313 nan 8.290 nan 0.000 0.565 339 R N 0.498 120.929 120.500 -0.115 0.000 2.280 339 R HA 0.218 4.558 4.340 -0.001 0.000 0.207 339 R C 2.854 179.046 176.300 -0.180 0.000 1.043 339 R CA 0.592 56.601 56.100 -0.152 0.000 1.006 339 R CB -0.168 30.053 30.300 -0.133 0.000 0.885 339 R HN 0.361 nan 8.270 nan 0.000 0.467 340 A N 1.036 123.754 122.820 -0.170 0.000 2.019 340 A HA 0.093 4.413 4.320 -0.001 0.000 0.219 340 A C 1.066 178.542 177.584 -0.180 0.000 1.164 340 A CA 1.342 53.325 52.037 -0.090 0.000 0.644 340 A CB -0.370 18.671 19.000 0.069 0.000 0.805 340 A HN 0.451 nan 8.150 nan 0.000 0.449 341 G N -3.279 105.294 108.800 -0.379 0.000 2.619 341 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.686 341 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.686 341 G C 0.006 174.476 174.900 -0.717 0.000 1.256 341 G CA 0.063 44.848 45.100 -0.525 0.000 0.826 341 G HN 0.532 nan 8.290 nan 0.000 0.619 342 H N 0.275 119.021 119.070 -0.539 0.000 2.462 342 H HA -0.041 4.515 4.556 -0.001 0.000 0.292 342 H C 2.768 177.970 175.328 -0.210 0.000 1.049 342 H CA 1.685 57.487 56.048 -0.409 0.000 1.334 342 H CB 0.315 29.955 29.762 -0.202 0.000 1.404 342 H HN 0.534 nan 8.280 nan 0.000 0.544 343 Q N 0.336 120.099 119.800 -0.062 0.000 2.079 343 Q HA -0.101 4.238 4.340 -0.001 0.000 0.200 343 Q C 2.494 178.458 176.000 -0.061 0.000 0.974 343 Q CA 1.254 57.028 55.803 -0.049 0.000 0.840 343 Q CB -0.051 28.655 28.738 -0.053 0.000 0.898 343 Q HN 0.242 nan 8.270 nan 0.000 0.430 344 V N 0.546 120.410 119.914 -0.082 0.000 2.343 344 V HA -0.308 3.811 4.120 -0.001 0.000 0.247 344 V C 1.889 177.944 176.094 -0.065 0.000 1.051 344 V CA 2.109 64.375 62.300 -0.057 0.000 1.036 344 V CB -0.714 31.103 31.823 -0.010 0.000 0.654 344 V HN 0.509 nan 8.190 nan 0.000 0.451 345 H N -0.010 118.948 119.070 -0.186 0.000 2.321 345 H HA -0.151 4.404 4.556 -0.001 0.000 0.300 345 H C 2.380 177.534 175.328 -0.291 0.000 1.087 345 H CA 1.379 57.253 56.048 -0.290 0.000 1.319 345 H CB -0.019 29.777 29.762 0.055 0.000 1.379 345 H HN 0.411 nan 8.280 nan 0.000 0.501 346 N N 0.927 119.624 118.700 -0.003 0.000 2.069 346 N HA -0.129 4.611 4.740 -0.001 0.000 0.191 346 N C 1.915 177.369 175.510 -0.095 0.000 1.031 346 N CA 1.043 54.072 53.050 -0.035 0.000 0.852 346 N CB -0.267 38.211 38.487 -0.015 0.000 1.018 346 N HN 0.394 nan 8.380 nan 0.000 0.423 347 R N 0.391 120.823 120.500 -0.113 0.000 2.092 347 R HA 0.043 4.383 4.340 -0.001 0.000 0.231 347 R C 2.312 178.509 176.300 -0.171 0.000 1.119 347 R CA 0.627 56.658 56.100 -0.115 0.000 0.970 347 R CB -0.487 29.758 30.300 -0.090 0.000 0.864 347 R HN 0.230 nan 8.270 nan 0.000 0.440 348 L N 0.407 121.447 121.223 -0.306 0.000 2.017 348 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 348 L C 2.745 179.414 176.870 -0.334 0.000 1.073 348 L CA 1.316 55.902 54.840 -0.423 0.000 0.745 348 L CB -0.591 40.957 42.059 -0.852 0.000 0.894 348 L HN 0.220 nan 8.230 nan 0.000 0.432 349 A N -0.110 122.512 122.820 -0.331 0.000 1.908 349 A HA -0.275 4.045 4.320 -0.001 0.000 0.218 349 A C 2.179 179.731 177.584 -0.052 0.000 1.181 349 A CA 2.046 54.042 52.037 -0.067 0.000 0.627 349 A CB -0.507 18.520 19.000 0.045 0.000 0.818 349 A HN 0.434 nan 8.150 nan 0.000 0.445 350 E N 0.342 120.499 120.200 -0.071 0.000 2.072 350 E HA -0.206 4.143 4.350 -0.001 0.000 0.191 350 E C 1.940 178.513 176.600 -0.046 0.000 0.985 350 E CA 1.845 58.216 56.400 -0.048 0.000 0.801 350 E CB -0.377 29.295 29.700 -0.046 0.000 0.750 350 E HN 0.710 nan 8.360 nan 0.000 0.452 351 E N -0.185 119.978 120.200 -0.062 0.000 2.028 351 E HA -0.163 4.187 4.350 -0.001 0.000 0.191 351 E C 2.234 178.810 176.600 -0.039 0.000 0.988 351 E CA 1.412 57.782 56.400 -0.050 0.000 0.799 351 E CB -0.237 29.427 29.700 -0.061 0.000 0.755 351 E HN 0.381 nan 8.360 nan 0.000 0.447 352 I N 1.033 121.577 120.570 -0.044 0.000 2.127 352 I HA -0.312 3.858 4.170 -0.001 0.000 0.241 352 I C 2.710 178.816 176.117 -0.019 0.000 1.075 352 I CA 1.377 62.660 61.300 -0.027 0.000 1.334 352 I CB -0.258 37.735 38.000 -0.011 0.000 1.040 352 I HN 0.103 nan 8.210 nan 0.000 0.405 353 R N 0.330 120.819 120.500 -0.018 0.000 2.092 353 R HA -0.120 4.219 4.340 -0.001 0.000 0.231 353 R C 2.454 178.745 176.300 -0.015 0.000 1.119 353 R CA 1.748 57.838 56.100 -0.017 0.000 0.970 353 R CB -0.883 29.407 30.300 -0.018 0.000 0.864 353 R HN 0.472 nan 8.270 nan 0.000 0.440 354 S N 0.829 116.519 115.700 -0.017 0.000 2.406 354 S HA -0.053 4.417 4.470 -0.001 0.000 0.228 354 S C 2.187 176.781 174.600 -0.010 0.000 1.020 354 S CA 0.894 59.086 58.200 -0.014 0.000 0.965 354 S CB -0.251 62.939 63.200 -0.016 0.000 0.798 354 S HN 0.072 nan 8.310 nan 0.000 0.488 355 V N 2.057 121.965 119.914 -0.010 0.000 2.358 355 V HA -0.065 4.054 4.120 -0.001 0.000 0.246 355 V C 2.467 178.562 176.094 0.001 0.000 1.047 355 V CA 1.755 64.052 62.300 -0.005 0.000 1.035 355 V CB -0.687 31.133 31.823 -0.006 0.000 0.658 355 V HN 0.517 nan 8.190 nan 0.000 0.452 356 I N -0.072 120.499 120.570 0.001 0.000 2.226 356 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 356 I C 2.578 178.698 176.117 0.004 0.000 1.100 356 I CA 1.862 63.166 61.300 0.007 0.000 1.374 356 I CB -0.446 37.557 38.000 0.005 0.000 1.057 356 I HN 0.277 nan 8.210 nan 0.000 0.413 357 K N 0.886 121.285 120.400 -0.001 0.000 2.026 357 K HA -0.162 4.158 4.320 -0.001 0.000 0.208 357 K C 2.243 178.843 176.600 -0.001 0.000 1.048 357 K CA 1.800 58.086 56.287 -0.002 0.000 0.929 357 K CB 0.009 32.506 32.500 -0.005 0.000 0.713 357 K HN 0.131 nan 8.250 nan 0.000 0.439 358 S N 0.903 116.603 115.700 -0.001 0.000 2.423 358 S HA -0.101 4.368 4.470 -0.001 0.000 0.231 358 S C 1.450 176.051 174.600 0.001 0.000 1.014 358 S CA 1.192 59.391 58.200 -0.001 0.000 0.965 358 S CB -0.292 62.907 63.200 -0.002 0.000 0.785 358 S HN 0.390 nan 8.310 nan 0.000 0.495 359 N N 0.596 119.298 118.700 0.003 0.000 2.521 359 N HA 0.064 4.804 4.740 -0.001 0.000 0.188 359 N C 0.912 176.424 175.510 0.003 0.000 1.146 359 N CA 0.775 53.828 53.050 0.004 0.000 0.893 359 N CB 0.019 38.512 38.487 0.009 0.000 0.975 359 N HN 0.409 nan 8.380 nan 0.000 0.451 360 G N -2.012 106.789 108.800 0.003 0.000 2.134 360 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.209 360 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.209 360 G C 0.818 175.720 174.900 0.004 0.000 0.993 360 G CA 0.144 45.246 45.100 0.002 0.000 0.669 360 G HN 0.906 nan 8.290 nan 0.000 0.519 361 G N -1.417 107.387 108.800 0.006 0.000 2.254 361 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.225 361 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.225 361 G C 0.059 174.969 174.900 0.017 0.000 1.003 361 G CA 0.800 45.905 45.100 0.008 0.000 0.622 361 G HN 1.079 nan 8.290 nan 0.000 0.507 362 E N -0.048 120.164 120.200 0.020 0.000 2.212 362 E HA 0.640 4.990 4.350 -0.001 0.000 0.270 362 E C -0.658 175.972 176.600 0.050 0.000 0.956 362 E CA -0.998 55.422 56.400 0.035 0.000 0.825 362 E CB 2.419 32.135 29.700 0.026 0.000 1.167 362 E HN 0.299 nan 8.360 nan 0.000 0.400 363 L N 1.792 123.072 121.223 0.095 0.000 2.276 363 L HA 0.338 4.678 4.340 -0.001 0.000 0.286 363 L C -0.204 176.768 176.870 0.169 0.000 1.061 363 L CA 0.216 55.149 54.840 0.154 0.000 0.807 363 L CB 0.914 43.098 42.059 0.209 0.000 1.177 363 L HN 0.659 nan 8.230 nan 0.000 0.429 364 T N 1.473 116.097 114.554 0.117 0.000 2.901 364 T HA 0.345 4.695 4.350 -0.001 0.000 0.293 364 T C 1.145 175.898 174.700 0.088 0.000 1.084 364 T CA -0.908 61.170 62.100 -0.036 0.000 1.008 364 T CB 1.061 69.883 68.868 -0.078 0.000 1.170 364 T HN 0.505 nan 8.240 nan 0.000 0.509 365 M N 0.940 120.535 119.600 -0.008 0.000 2.106 365 M HA -0.041 4.439 4.480 -0.001 0.000 0.259 365 M C 2.506 178.844 176.300 0.063 0.000 1.068 365 M CA 2.359 57.721 55.300 0.104 0.000 1.100 365 M CB -1.715 30.906 32.600 0.035 0.000 1.351 365 M HN 0.990 nan 8.290 nan 0.000 0.404 366 G N -0.314 108.498 108.800 0.021 0.000 2.422 366 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.218 366 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.218 366 G C 1.671 176.586 174.900 0.024 0.000 1.146 366 G CA 1.127 46.237 45.100 0.017 0.000 0.769 366 G HN 0.553 nan 8.290 nan 0.000 0.547 367 A N 0.944 123.783 122.820 0.033 0.000 1.873 367 A HA 0.085 4.404 4.320 -0.001 0.000 0.215 367 A C 2.373 179.975 177.584 0.030 0.000 1.186 367 A CA 1.188 53.244 52.037 0.031 0.000 0.616 367 A CB -0.379 18.645 19.000 0.040 0.000 0.823 367 A HN 0.345 nan 8.150 nan 0.000 0.442 368 I N 0.013 120.611 120.570 0.047 0.000 2.145 368 I HA -0.296 3.874 4.170 -0.001 0.000 0.244 368 I C 2.286 178.408 176.117 0.008 0.000 1.075 368 I CA 1.553 62.865 61.300 0.019 0.000 1.332 368 I CB -0.478 37.537 38.000 0.025 0.000 1.033 368 I HN 0.296 nan 8.210 nan 0.000 0.410 369 E N 1.141 121.355 120.200 0.023 0.000 2.267 369 E HA -0.207 4.143 4.350 -0.001 0.000 0.197 369 E C 1.862 178.475 176.600 0.022 0.000 0.998 369 E CA 1.117 57.532 56.400 0.025 0.000 0.830 369 E CB -0.210 29.509 29.700 0.033 0.000 0.751 369 E HN 0.580 nan 8.360 nan 0.000 0.491 370 K N -0.177 120.232 120.400 0.015 0.000 2.426 370 K HA 0.157 4.477 4.320 -0.001 0.000 0.193 370 K C 0.772 177.375 176.600 0.004 0.000 1.028 370 K CA 0.056 56.350 56.287 0.012 0.000 1.047 370 K CB 0.141 32.647 32.500 0.009 0.000 0.821 370 K HN 0.070 nan 8.250 nan 0.000 0.513 371 M N 1.658 121.256 119.600 -0.003 0.000 3.213 371 M HA 0.080 4.559 4.480 -0.001 0.000 0.275 371 M C 0.397 176.690 176.300 -0.012 0.000 1.424 371 M CA 0.168 55.458 55.300 -0.016 0.000 1.561 371 M CB 0.206 32.787 32.600 -0.031 0.000 1.109 371 M HN 0.083 nan 8.290 nan 0.000 0.552 372 E N 1.005 121.206 120.200 0.002 0.000 2.051 372 E HA -0.211 4.139 4.350 -0.001 0.000 0.192 372 E C 1.753 178.367 176.600 0.023 0.000 0.991 372 E CA 1.157 57.571 56.400 0.023 0.000 0.799 372 E CB 0.121 29.836 29.700 0.026 0.000 0.748 372 E HN 0.557 nan 8.360 nan 0.000 0.449 373 L N 0.795 122.016 121.223 -0.003 0.000 2.109 373 L HA -0.098 4.242 4.340 -0.001 0.000 0.207 373 L C 2.171 179.029 176.870 -0.020 0.000 1.086 373 L CA 1.706 56.540 54.840 -0.010 0.000 0.760 373 L CB -0.458 41.578 42.059 -0.038 0.000 0.910 373 L HN 0.023 nan 8.230 nan 0.000 0.437 374 T N -0.414 114.116 114.554 -0.041 0.000 2.746 374 T HA -0.183 4.167 4.350 -0.001 0.000 0.267 374 T C 1.877 176.529 174.700 -0.080 0.000 1.039 374 T CA 1.665 63.732 62.100 -0.056 0.000 1.142 374 T CB -0.124 68.706 68.868 -0.064 0.000 0.866 374 T HN 0.346 nan 8.240 nan 0.000 0.444 375 K N 0.927 121.277 120.400 -0.083 0.000 2.057 375 K HA -0.027 4.293 4.320 -0.001 0.000 0.206 375 K C 2.781 179.287 176.600 -0.157 0.000 1.050 375 K CA 1.256 57.433 56.287 -0.183 0.000 0.935 375 K CB -0.304 32.140 32.500 -0.094 0.000 0.715 375 K HN 0.198 nan 8.250 nan 0.000 0.439 376 S N 0.942 116.684 115.700 0.070 0.000 2.368 376 S HA -0.123 4.347 4.470 -0.001 0.000 0.225 376 S C 2.017 176.718 174.600 0.168 0.000 1.030 376 S CA 1.270 59.616 58.200 0.244 0.000 0.999 376 S CB -0.229 63.107 63.200 0.227 0.000 0.844 376 S HN 0.209 nan 8.310 nan 0.000 0.459 377 V N 1.308 121.259 119.914 0.062 0.000 2.515 377 V HA -0.057 4.063 4.120 -0.001 0.000 0.250 377 V C 2.193 178.346 176.094 0.099 0.000 1.058 377 V CA 1.938 64.283 62.300 0.075 0.000 1.064 377 V CB -0.374 31.518 31.823 0.115 0.000 0.675 377 V HN 0.462 nan 8.190 nan 0.000 0.461 378 V N -0.439 119.467 119.914 -0.013 0.000 2.270 378 V HA -0.221 3.898 4.120 -0.001 0.000 0.245 378 V C 2.302 178.365 176.094 -0.051 0.000 1.043 378 V CA 2.432 64.683 62.300 -0.081 0.000 1.014 378 V CB -0.904 30.771 31.823 -0.245 0.000 0.645 378 V HN 0.613 nan 8.190 nan 0.000 0.447 379 Y N 0.559 120.808 120.300 -0.086 0.000 2.207 379 Y HA -0.204 4.345 4.550 -0.001 0.000 0.287 379 Y C 2.541 178.357 175.900 -0.141 0.000 1.156 379 Y CA 1.642 59.596 58.100 -0.243 0.000 1.182 379 Y CB -0.616 37.486 38.460 -0.596 0.000 0.979 379 Y HN 0.339 nan 8.280 nan 0.000 0.521 380 E N -0.605 119.719 120.200 0.205 0.000 2.106 380 E HA -0.133 4.216 4.350 -0.001 0.000 0.192 380 E C 2.168 178.874 176.600 0.177 0.000 0.984 380 E CA 1.309 57.790 56.400 0.135 0.000 0.806 380 E CB -0.516 29.025 29.700 -0.266 0.000 0.750 380 E HN 0.393 nan 8.360 nan 0.000 0.458 381 C N -0.055 119.430 119.300 0.308 0.000 2.429 381 C HA -0.055 4.404 4.460 -0.001 0.000 0.277 381 C C 2.567 177.724 174.990 0.278 0.000 1.262 381 C CA 0.672 59.947 59.018 0.429 0.000 1.733 381 C CB -1.058 26.861 27.740 0.297 0.000 2.010 381 C HN 0.437 nan 8.230 nan 0.000 0.483 382 L N 0.064 121.384 121.223 0.162 0.000 2.240 382 L HA -0.056 4.284 4.340 -0.001 0.000 0.211 382 L C 2.842 179.824 176.870 0.187 0.000 1.106 382 L CA 1.082 55.992 54.840 0.116 0.000 0.793 382 L CB -0.616 41.441 42.059 -0.002 0.000 0.927 382 L HN 0.337 nan 8.230 nan 0.000 0.446 383 R N -0.292 120.317 120.500 0.182 0.000 2.055 383 R HA -0.162 4.178 4.340 -0.001 0.000 0.226 383 R C 2.417 178.800 176.300 0.140 0.000 1.135 383 R CA 1.365 57.546 56.100 0.135 0.000 0.959 383 R CB -0.331 30.033 30.300 0.107 0.000 0.854 383 R HN 0.142 nan 8.270 nan 0.000 0.431 384 F N 1.575 121.558 119.950 0.056 0.000 2.069 384 F HA -0.091 4.435 4.527 -0.001 0.000 0.298 384 F C 0.200 176.053 175.800 0.088 0.000 1.113 384 F CA 1.552 59.605 58.000 0.089 0.000 1.214 384 F CB 0.176 39.333 39.000 0.261 0.000 0.978 384 F HN 0.031 nan 8.300 nan 0.000 0.474 385 E N 0.713 120.996 120.200 0.138 0.000 2.873 385 E HA 0.234 4.583 4.350 -0.001 0.000 0.232 385 E C -2.465 174.177 176.600 0.069 0.000 1.123 385 E CA -2.272 54.135 56.400 0.012 0.000 0.809 385 E CB 0.895 30.630 29.700 0.059 0.000 1.366 385 E HN 0.003 nan 8.360 nan 0.000 0.400 386 P HA -0.035 nan 4.420 nan 0.000 0.262 386 P C -2.082 175.282 177.300 0.108 0.000 1.182 386 P CA -0.901 62.264 63.100 0.108 0.000 0.761 386 P CB 0.414 32.151 31.700 0.060 0.000 0.795 387 P HA -0.068 nan 4.420 nan 0.000 0.217 387 P C -0.058 177.332 177.300 0.151 0.000 1.151 387 P CA 1.096 64.274 63.100 0.131 0.000 0.828 387 P CB 0.280 32.053 31.700 0.122 0.000 0.788 388 V N 0.757 120.790 119.914 0.199 0.000 2.328 388 V HA 0.142 4.262 4.120 -0.001 0.000 0.278 388 V C 1.350 177.547 176.094 0.171 0.000 1.021 388 V CA 0.150 62.567 62.300 0.195 0.000 0.838 388 V CB 0.769 32.730 31.823 0.231 0.000 0.999 388 V HN 0.143 nan 8.190 nan 0.000 0.447 389 T N 1.081 115.730 114.554 0.158 0.000 3.037 389 T HA 0.310 4.660 4.350 -0.001 0.000 0.251 389 T C 0.699 175.491 174.700 0.152 0.000 1.079 389 T CA 0.552 62.698 62.100 0.076 0.000 1.067 389 T CB 0.431 69.312 68.868 0.021 0.000 0.948 389 T HN 0.694 nan 8.240 nan 0.000 0.496 390 A N 1.374 124.357 122.820 0.272 0.000 2.256 390 A HA 0.748 5.067 4.320 -0.001 0.000 0.317 390 A C -0.656 177.066 177.584 0.230 0.000 1.318 390 A CA -0.688 51.550 52.037 0.335 0.000 0.894 390 A CB 0.763 20.143 19.000 0.632 0.000 1.165 390 A HN 0.356 nan 8.150 nan 0.000 0.525 391 Q N 0.857 120.637 119.800 -0.033 0.000 2.337 391 Q HA 0.661 5.001 4.340 -0.001 0.000 0.266 391 Q C -1.631 174.237 176.000 -0.221 0.000 1.023 391 Q CA -0.039 55.762 55.803 -0.002 0.000 0.829 391 Q CB 2.049 30.791 28.738 0.007 0.000 1.306 391 Q HN 0.731 nan 8.270 nan 0.000 0.449 392 Y N -0.360 119.933 120.300 -0.012 0.000 2.536 392 Y HA 0.884 5.434 4.550 -0.001 0.000 0.347 392 Y C 0.421 176.302 175.900 -0.031 0.000 1.000 392 Y CA -1.056 57.050 58.100 0.010 0.000 1.051 392 Y CB 2.832 41.344 38.460 0.088 0.000 1.259 392 Y HN 0.654 nan 8.280 nan 0.000 0.468 393 G N 1.691 110.560 108.800 0.116 0.000 2.768 393 G HA2 0.442 4.401 3.960 -0.001 0.000 0.297 393 G HA3 0.442 4.401 3.960 -0.001 0.000 0.297 393 G C -2.257 172.666 174.900 0.038 0.000 1.430 393 G CA -1.012 44.116 45.100 0.047 0.000 1.030 393 G HN 0.538 nan 8.290 nan 0.000 0.553 394 R N 1.956 122.478 120.500 0.036 0.000 2.255 394 R HA 0.621 4.961 4.340 -0.001 0.000 0.326 394 R C 0.559 176.862 176.300 0.005 0.000 0.986 394 R CA -0.466 55.649 56.100 0.026 0.000 0.847 394 R CB 1.058 31.374 30.300 0.027 0.000 1.111 394 R HN 0.746 nan 8.270 nan 0.000 0.452 395 A N 4.557 127.375 122.820 -0.002 0.000 2.553 395 A HA 0.009 4.328 4.320 -0.001 0.000 0.258 395 A C 0.568 178.150 177.584 -0.004 0.000 1.069 395 A CA 0.347 52.379 52.037 -0.008 0.000 0.767 395 A CB 0.203 19.199 19.000 -0.008 0.000 0.997 395 A HN 0.942 nan 8.150 nan 0.000 0.512 396 K N 1.195 121.591 120.400 -0.006 0.000 2.366 396 K HA -0.029 4.290 4.320 -0.001 0.000 0.198 396 K C 0.475 177.073 176.600 -0.003 0.000 1.044 396 K CA 1.364 57.648 56.287 -0.004 0.000 0.973 396 K CB -0.048 32.449 32.500 -0.005 0.000 0.767 396 K HN 0.892 nan 8.250 nan 0.000 0.475 397 K N -0.270 120.129 120.400 -0.002 0.000 2.571 397 K HA 0.240 4.560 4.320 -0.001 0.000 0.289 397 K C -1.691 174.909 176.600 0.001 0.000 1.028 397 K CA -1.010 55.276 56.287 -0.001 0.000 0.895 397 K CB 0.815 33.315 32.500 -0.001 0.000 1.534 397 K HN -0.334 nan 8.250 nan 0.000 0.421 398 D N 1.056 121.457 120.400 0.003 0.000 2.455 398 D HA 0.233 4.872 4.640 -0.001 0.000 0.241 398 D C -0.479 175.824 176.300 0.004 0.000 1.138 398 D CA 0.354 54.357 54.000 0.006 0.000 0.877 398 D CB 0.411 41.215 40.800 0.007 0.000 1.187 398 D HN 0.340 nan 8.370 nan 0.000 0.451 399 L N 1.292 122.519 121.223 0.007 0.000 2.388 399 L HA 0.464 4.803 4.340 -0.001 0.000 0.264 399 L C -0.640 176.239 176.870 0.016 0.000 0.998 399 L CA -1.199 53.644 54.840 0.006 0.000 0.817 399 L CB 2.238 44.295 42.059 -0.003 0.000 1.338 399 L HN -0.008 nan 8.230 nan 0.000 0.414 400 V N 3.724 123.645 119.914 0.012 0.000 2.347 400 V HA 0.438 4.558 4.120 -0.001 0.000 0.280 400 V C -0.030 176.078 176.094 0.024 0.000 1.021 400 V CA -0.246 62.065 62.300 0.019 0.000 0.847 400 V CB 1.579 33.403 31.823 0.001 0.000 0.990 400 V HN 0.461 nan 8.190 nan 0.000 0.444 401 I N 4.371 124.978 120.570 0.061 0.000 2.378 401 I HA 0.417 4.587 4.170 -0.001 0.000 0.291 401 I C 0.203 176.384 176.117 0.105 0.000 0.992 401 I CA -0.372 60.965 61.300 0.062 0.000 1.154 401 I CB 1.675 39.703 38.000 0.046 0.000 1.315 401 I HN 0.580 nan 8.210 nan 0.000 0.448 402 E N 4.269 124.496 120.200 0.044 0.000 2.197 402 E HA 0.356 4.705 4.350 -0.001 0.000 0.281 402 E C -0.634 175.981 176.600 0.025 0.000 0.995 402 E CA -0.253 56.163 56.400 0.028 0.000 0.808 402 E CB 2.067 31.761 29.700 -0.010 0.000 1.093 402 E HN 0.534 nan 8.360 nan 0.000 0.394 403 S N 1.013 116.756 115.700 0.072 0.000 2.677 403 S HA 0.170 4.639 4.470 -0.001 0.000 0.290 403 S C 0.982 175.543 174.600 -0.065 0.000 1.124 403 S CA -0.526 57.679 58.200 0.008 0.000 1.017 403 S CB 0.518 63.854 63.200 0.226 0.000 1.215 403 S HN 0.595 nan 8.310 nan 0.000 0.524 404 H N 0.670 119.785 119.070 0.076 0.000 2.428 404 H HA 0.073 4.628 4.556 -0.001 0.000 0.296 404 H C 0.690 176.038 175.328 0.033 0.000 1.062 404 H CA 1.370 57.443 56.048 0.041 0.000 1.350 404 H CB 0.120 29.901 29.762 0.032 0.000 1.403 404 H HN 0.536 nan 8.280 nan 0.000 0.533 405 D N -0.481 120.014 120.400 0.159 0.000 2.454 405 D HA 0.297 4.937 4.640 -0.001 0.000 0.219 405 D C 0.685 176.987 176.300 0.004 0.000 1.081 405 D CA 0.268 54.319 54.000 0.085 0.000 0.867 405 D CB 1.107 41.967 40.800 0.100 0.000 1.054 405 D HN 0.189 nan 8.370 nan 0.000 0.500 406 A N 0.337 123.133 122.820 -0.040 0.000 2.532 406 A HA 0.785 5.105 4.320 -0.001 0.000 0.290 406 A C -1.363 175.998 177.584 -0.372 0.000 1.143 406 A CA -0.459 51.406 52.037 -0.286 0.000 0.728 406 A CB 1.797 20.471 19.000 -0.543 0.000 1.317 406 A HN 0.039 nan 8.150 nan 0.000 0.414 407 A N -0.199 122.315 122.820 -0.509 0.000 2.355 407 A HA 0.877 5.197 4.320 -0.001 0.000 0.324 407 A C -1.406 175.815 177.584 -0.605 0.000 1.117 407 A CA -0.359 51.460 52.037 -0.364 0.000 0.785 407 A CB 0.565 19.462 19.000 -0.172 0.000 1.254 407 A HN 0.837 nan 8.150 nan 0.000 0.453 408 F N 0.769 120.704 119.950 -0.024 0.000 2.561 408 F HA 0.398 4.925 4.527 -0.001 0.000 0.313 408 F C 0.305 176.091 175.800 -0.024 0.000 1.126 408 F CA -0.477 57.509 58.000 -0.024 0.000 0.918 408 F CB 2.408 41.390 39.000 -0.030 0.000 1.199 408 F HN 0.450 nan 8.300 nan 0.000 0.444 409 K N 2.662 123.145 120.400 0.138 0.000 2.297 409 K HA 0.589 4.909 4.320 -0.001 0.000 0.286 409 K C -0.932 175.716 176.600 0.080 0.000 1.053 409 K CA -0.449 55.885 56.287 0.078 0.000 0.940 409 K CB 1.568 34.094 32.500 0.043 0.000 1.019 409 K HN 0.346 nan 8.250 nan 0.000 0.475 410 V N 4.035 123.980 119.914 0.052 0.000 2.555 410 V HA 0.246 4.365 4.120 -0.001 0.000 0.302 410 V C -0.134 175.974 176.094 0.024 0.000 1.038 410 V CA -0.945 61.376 62.300 0.035 0.000 0.887 410 V CB 1.782 33.615 31.823 0.018 0.000 0.991 410 V HN 0.670 nan 8.190 nan 0.000 0.434 411 K N 2.379 122.793 120.400 0.023 0.000 2.118 411 K HA 0.701 5.021 4.320 -0.001 0.000 0.264 411 K C 0.210 176.816 176.600 0.011 0.000 1.000 411 K CA -0.389 55.908 56.287 0.017 0.000 0.929 411 K CB 1.490 34.001 32.500 0.019 0.000 1.021 411 K HN 0.835 nan 8.250 nan 0.000 0.463 412 A N 0.778 123.602 122.820 0.007 0.000 2.540 412 A HA 0.335 4.655 4.320 -0.001 0.000 0.239 412 A C 1.172 178.759 177.584 0.004 0.000 1.061 412 A CA 1.065 53.105 52.037 0.004 0.000 0.758 412 A CB -0.700 18.301 19.000 0.002 0.000 0.991 412 A HN 0.938 nan 8.150 nan 0.000 0.502 413 G N 1.231 110.032 108.800 0.003 0.000 2.217 413 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.246 413 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.246 413 G C 0.110 175.012 174.900 0.003 0.000 0.990 413 G CA 0.355 45.456 45.100 0.001 0.000 0.627 413 G HN 0.883 nan 8.290 nan 0.000 0.522 414 E N 0.465 120.670 120.200 0.007 0.000 2.376 414 E HA 0.353 4.702 4.350 -0.001 0.000 0.266 414 E C 0.458 177.070 176.600 0.020 0.000 1.009 414 E CA -0.242 56.166 56.400 0.013 0.000 0.902 414 E CB 0.647 30.360 29.700 0.022 0.000 0.972 414 E HN 0.284 nan 8.360 nan 0.000 0.439 415 M N 4.345 123.965 119.600 0.033 0.000 2.188 415 M HA 0.168 4.647 4.480 -0.001 0.000 0.354 415 M C -1.294 175.047 176.300 0.069 0.000 1.342 415 M CA 0.204 55.547 55.300 0.072 0.000 1.117 415 M CB 0.153 32.820 32.600 0.111 0.000 1.670 415 M HN 0.373 nan 8.290 nan 0.000 0.466 416 L N 5.897 127.146 121.223 0.042 0.000 2.322 416 L HA 0.530 4.870 4.340 -0.001 0.000 0.279 416 L C -1.167 175.668 176.870 -0.060 0.000 1.036 416 L CA -0.885 53.933 54.840 -0.036 0.000 0.807 416 L CB 1.308 43.297 42.059 -0.116 0.000 1.226 416 L HN 0.698 nan 8.230 nan 0.000 0.433 417 Y N 1.157 121.270 120.300 -0.310 0.000 2.457 417 Y HA 0.733 5.282 4.550 -0.001 0.000 0.343 417 Y C -0.392 175.226 175.900 -0.470 0.000 0.994 417 Y CA -0.741 57.035 58.100 -0.540 0.000 1.031 417 Y CB 2.236 40.348 38.460 -0.579 0.000 1.246 417 Y HN 0.506 nan 8.280 nan 0.000 0.449 418 G N 3.755 111.725 108.800 -1.383 0.000 2.566 418 G HA2 0.355 4.315 3.960 -0.001 0.000 0.311 418 G HA3 0.355 4.315 3.960 -0.001 0.000 0.311 418 G C -2.524 171.790 174.900 -0.977 0.000 1.322 418 G CA -0.712 43.772 45.100 -1.026 0.000 0.969 418 G HN 0.633 nan 8.290 nan 0.000 0.490 419 Y N 1.978 121.833 120.300 -0.742 0.000 2.535 419 Y HA 0.224 4.774 4.550 -0.001 0.000 0.349 419 Y C 1.656 177.478 175.900 -0.130 0.000 0.992 419 Y CA -0.457 57.401 58.100 -0.405 0.000 1.248 419 Y CB 1.321 39.420 38.460 -0.601 0.000 1.124 419 Y HN 0.720 nan 8.280 nan 0.000 0.520 420 Q N 5.567 125.196 119.800 -0.285 0.000 2.077 420 Q HA -0.165 4.175 4.340 -0.001 0.000 0.206 420 Q C -0.849 174.855 176.000 -0.493 0.000 0.989 420 Q CA 2.086 57.598 55.803 -0.485 0.000 0.853 420 Q CB -0.586 27.992 28.738 -0.267 0.000 0.907 420 Q HN 0.558 nan 8.270 nan 0.000 0.418 421 P HA -0.172 nan 4.420 nan 0.000 0.218 421 P C 0.812 177.997 177.300 -0.190 0.000 1.146 421 P CA 1.200 64.074 63.100 -0.377 0.000 0.813 421 P CB -0.056 31.361 31.700 -0.471 0.000 0.778 422 L N -1.850 119.296 121.223 -0.128 0.000 2.240 422 L HA -0.014 4.325 4.340 -0.001 0.000 0.211 422 L C 2.341 179.202 176.870 -0.015 0.000 1.106 422 L CA 0.995 55.850 54.840 0.024 0.000 0.793 422 L CB -0.783 41.363 42.059 0.146 0.000 0.927 422 L HN -0.046 nan 8.230 nan 0.000 0.446 423 A N -0.134 122.595 122.820 -0.152 0.000 1.970 423 A HA -0.126 4.193 4.320 -0.001 0.000 0.216 423 A C 2.348 179.913 177.584 -0.031 0.000 1.170 423 A CA 1.728 53.667 52.037 -0.164 0.000 0.645 423 A CB -0.567 18.097 19.000 -0.560 0.000 0.816 423 A HN 0.445 nan 8.150 nan 0.000 0.447 424 T N -3.619 110.903 114.554 -0.053 0.000 3.057 424 T HA 0.136 4.485 4.350 -0.001 0.000 0.254 424 T C 1.336 176.082 174.700 0.078 0.000 1.094 424 T CA 0.278 62.431 62.100 0.089 0.000 1.088 424 T CB -0.127 68.744 68.868 0.005 0.000 0.934 424 T HN 0.385 nan 8.240 nan 0.000 0.497 425 R N 1.564 122.096 120.500 0.054 0.000 2.586 425 R HA 0.226 4.565 4.340 -0.001 0.000 0.306 425 R C -0.374 176.025 176.300 0.166 0.000 1.079 425 R CA -0.345 55.806 56.100 0.084 0.000 1.083 425 R CB 0.034 30.352 30.300 0.029 0.000 1.306 425 R HN 0.305 nan 8.270 nan 0.000 0.567 426 D N 2.345 122.883 120.400 0.230 0.000 2.382 426 D HA 0.005 4.644 4.640 -0.001 0.000 0.259 426 D C -1.320 175.076 176.300 0.160 0.000 1.224 426 D CA -2.010 52.099 54.000 0.181 0.000 0.894 426 D CB 1.342 42.251 40.800 0.182 0.000 1.127 426 D HN 0.042 nan 8.370 nan 0.000 0.487 427 P HA -0.066 nan 4.420 nan 0.000 0.237 427 P C 0.517 177.787 177.300 -0.050 0.000 1.178 427 P CA 0.665 63.793 63.100 0.047 0.000 0.766 427 P CB 0.314 32.036 31.700 0.038 0.000 0.876 428 K N -0.813 119.494 120.400 -0.155 0.000 2.404 428 K HA 0.207 4.526 4.320 -0.001 0.000 0.194 428 K C 1.645 178.069 176.600 -0.292 0.000 1.023 428 K CA 0.365 56.459 56.287 -0.320 0.000 1.094 428 K CB 0.247 32.297 32.500 -0.749 0.000 0.841 428 K HN 0.266 nan 8.250 nan 0.000 0.523 429 I N -0.795 119.623 120.570 -0.254 0.000 3.565 429 I HA 0.074 4.243 4.170 -0.001 0.000 0.287 429 I C -0.023 175.753 176.117 -0.569 0.000 1.193 429 I CA 0.133 61.141 61.300 -0.487 0.000 1.402 429 I CB 0.507 38.091 38.000 -0.692 0.000 1.284 429 I HN -0.138 nan 8.210 nan 0.000 0.454 430 F N 1.181 121.086 119.950 -0.074 0.000 2.458 430 F HA 0.329 4.855 4.527 -0.001 0.000 0.336 430 F C 0.085 175.854 175.800 -0.051 0.000 1.114 430 F CA -1.068 56.899 58.000 -0.055 0.000 0.987 430 F CB 0.879 39.864 39.000 -0.023 0.000 1.130 430 F HN -0.180 nan 8.300 nan 0.000 0.458 431 D N 1.751 122.220 120.400 0.115 0.000 2.382 431 D HA 0.248 4.888 4.640 -0.001 0.000 0.245 431 D C 0.073 176.416 176.300 0.070 0.000 1.120 431 D CA 0.172 54.206 54.000 0.057 0.000 0.890 431 D CB 0.518 41.326 40.800 0.014 0.000 1.201 431 D HN 0.575 nan 8.370 nan 0.000 0.433 432 R N 1.829 122.358 120.500 0.049 0.000 3.322 432 R HA -0.230 4.110 4.340 -0.001 0.000 0.253 432 R C 0.929 177.270 176.300 0.068 0.000 0.987 432 R CA 0.438 56.564 56.100 0.043 0.000 0.666 432 R CB -1.911 28.395 30.300 0.009 0.000 1.072 432 R HN 0.436 nan 8.270 nan 0.000 0.447 433 A N 0.260 123.145 122.820 0.108 0.000 1.972 433 A HA -0.158 4.162 4.320 -0.001 0.000 0.219 433 A C 1.415 179.098 177.584 0.164 0.000 1.169 433 A CA 1.487 53.604 52.037 0.133 0.000 0.635 433 A CB 0.040 19.146 19.000 0.176 0.000 0.810 433 A HN 0.383 nan 8.150 nan 0.000 0.446 434 D N 0.149 120.658 120.400 0.183 0.000 2.336 434 D HA 0.121 4.761 4.640 -0.001 0.000 0.228 434 D C -0.164 176.367 176.300 0.385 0.000 1.120 434 D CA 0.224 54.398 54.000 0.290 0.000 0.839 434 D CB 0.191 41.102 40.800 0.185 0.000 0.932 434 D HN 0.594 nan 8.370 nan 0.000 0.509 435 E N 0.069 120.394 120.200 0.208 0.000 2.195 435 E HA 0.221 4.571 4.350 -0.001 0.000 0.271 435 E C -0.792 175.672 176.600 -0.227 0.000 0.923 435 E CA -0.846 55.572 56.400 0.031 0.000 0.790 435 E CB 1.910 31.607 29.700 -0.005 0.000 1.155 435 E HN -0.075 nan 8.360 nan 0.000 0.402 436 F N 3.767 123.301 119.950 -0.694 0.000 2.434 436 F HA 0.173 4.700 4.527 -0.001 0.000 0.358 436 F C -0.723 174.878 175.800 -0.333 0.000 1.136 436 F CA -0.342 57.193 58.000 -0.775 0.000 1.157 436 F CB 0.359 38.809 39.000 -0.917 0.000 1.167 436 F HN 0.101 nan 8.300 nan 0.000 0.539 437 V N 9.882 129.438 119.914 -0.597 0.000 2.284 437 V HA 0.183 4.302 4.120 -0.001 0.000 0.274 437 V C -1.666 174.167 176.094 -0.436 0.000 1.023 437 V CA -1.333 60.749 62.300 -0.364 0.000 0.808 437 V CB 1.041 32.715 31.823 -0.249 0.000 1.035 437 V HN 0.604 nan 8.190 nan 0.000 0.445 438 P HA -0.201 nan 4.420 nan 0.000 0.217 438 P C 1.262 178.494 177.300 -0.112 0.000 1.151 438 P CA 1.208 64.184 63.100 -0.207 0.000 0.849 438 P CB 0.287 31.981 31.700 -0.010 0.000 0.787 439 E N -0.466 119.673 120.200 -0.103 0.000 2.437 439 E HA -0.041 4.309 4.350 -0.001 0.000 0.189 439 E C 1.735 178.284 176.600 -0.083 0.000 1.054 439 E CA -0.052 56.314 56.400 -0.056 0.000 0.874 439 E CB -0.590 29.081 29.700 -0.048 0.000 1.011 439 E HN 0.175 nan 8.360 nan 0.000 0.474 440 R N 0.266 120.660 120.500 -0.176 0.000 2.133 440 R HA -0.134 4.206 4.340 -0.001 0.000 0.247 440 R C 0.605 176.642 176.300 -0.438 0.000 1.151 440 R CA 1.774 57.643 56.100 -0.385 0.000 0.971 440 R CB -0.148 29.763 30.300 -0.648 0.000 0.866 440 R HN 0.165 nan 8.270 nan 0.000 0.447 441 F N -0.424 119.547 119.950 0.036 0.000 2.639 441 F HA 0.235 4.761 4.527 -0.001 0.000 0.302 441 F C 0.030 175.875 175.800 0.075 0.000 1.097 441 F CA -0.562 57.483 58.000 0.075 0.000 1.294 441 F CB 0.761 39.837 39.000 0.127 0.000 1.027 441 F HN -0.263 nan 8.300 nan 0.000 0.550 442 V N 1.171 121.175 119.914 0.150 0.000 2.637 442 V HA 0.501 4.621 4.120 -0.001 0.000 0.296 442 V C 0.867 177.005 176.094 0.074 0.000 1.046 442 V CA 0.103 62.464 62.300 0.101 0.000 1.066 442 V CB 0.153 32.005 31.823 0.049 0.000 0.968 442 V HN 0.575 nan 8.190 nan 0.000 0.483 443 G N 4.481 113.325 108.800 0.073 0.000 2.860 443 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.553 443 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.553 443 G C 0.508 175.441 174.900 0.056 0.000 1.439 443 G CA 0.273 45.404 45.100 0.052 0.000 0.879 443 G HN 1.030 nan 8.290 nan 0.000 0.545 444 E N -0.578 119.646 120.200 0.040 0.000 2.085 444 E HA -0.149 4.200 4.350 -0.001 0.000 0.194 444 E C 1.807 178.429 176.600 0.037 0.000 0.994 444 E CA 1.797 58.220 56.400 0.038 0.000 0.801 444 E CB -0.102 29.614 29.700 0.026 0.000 0.743 444 E HN 0.481 nan 8.360 nan 0.000 0.453 445 E N 0.844 121.060 120.200 0.028 0.000 2.072 445 E HA -0.074 4.275 4.350 -0.001 0.000 0.191 445 E C 2.313 178.932 176.600 0.031 0.000 0.985 445 E CA 1.239 57.651 56.400 0.021 0.000 0.801 445 E CB -0.648 29.055 29.700 0.005 0.000 0.750 445 E HN 0.490 nan 8.360 nan 0.000 0.452 446 G N 1.207 110.027 108.800 0.035 0.000 2.408 446 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.217 446 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.217 446 G C 1.478 176.484 174.900 0.178 0.000 1.150 446 G CA 0.501 45.627 45.100 0.044 0.000 0.776 446 G HN 0.262 nan 8.290 nan 0.000 0.542 447 E N -0.113 120.181 120.200 0.157 0.000 2.204 447 E HA -0.129 4.221 4.350 -0.001 0.000 0.195 447 E C 2.360 179.023 176.600 0.105 0.000 0.990 447 E CA 0.841 57.329 56.400 0.148 0.000 0.821 447 E CB 0.027 29.785 29.700 0.097 0.000 0.750 447 E HN 0.212 nan 8.360 nan 0.000 0.477 448 K N 0.875 121.327 120.400 0.086 0.000 2.211 448 K HA -0.065 4.254 4.320 -0.001 0.000 0.203 448 K C 1.612 178.252 176.600 0.067 0.000 1.050 448 K CA 0.728 57.046 56.287 0.051 0.000 0.945 448 K CB -0.080 32.441 32.500 0.036 0.000 0.732 448 K HN 0.096 nan 8.250 nan 0.000 0.451 449 L N 0.430 121.753 121.223 0.166 0.000 2.622 449 L HA 0.004 4.344 4.340 -0.001 0.000 0.233 449 L C 1.645 178.728 176.870 0.356 0.000 1.156 449 L CA 0.147 55.155 54.840 0.280 0.000 0.866 449 L CB -0.245 42.007 42.059 0.321 0.000 0.980 449 L HN 0.123 nan 8.230 nan 0.000 0.448 450 L N 0.362 121.689 121.223 0.173 0.000 2.265 450 L HA -0.166 4.174 4.340 -0.001 0.000 0.215 450 L C 2.788 179.594 176.870 -0.107 0.000 1.117 450 L CA 0.941 55.738 54.840 -0.072 0.000 0.782 450 L CB -0.408 41.470 42.059 -0.301 0.000 0.914 450 L HN 0.446 nan 8.230 nan 0.000 0.441 451 R N -0.982 119.418 120.500 -0.167 0.000 2.285 451 R HA -0.127 4.212 4.340 -0.001 0.000 0.213 451 R C 1.118 177.261 176.300 -0.262 0.000 1.068 451 R CA 1.020 56.968 56.100 -0.253 0.000 1.004 451 R CB -0.431 29.679 30.300 -0.318 0.000 0.873 451 R HN 0.465 nan 8.270 nan 0.000 0.467 452 H N 0.357 119.508 119.070 0.136 0.000 2.551 452 H HA 0.241 4.797 4.556 -0.001 0.000 0.271 452 H C -0.136 175.373 175.328 0.302 0.000 0.984 452 H CA -0.163 56.011 56.048 0.210 0.000 1.164 452 H CB 0.597 30.435 29.762 0.126 0.000 1.437 452 H HN -0.054 nan 8.280 nan 0.000 0.550 453 V N 2.619 122.685 119.914 0.254 0.000 2.383 453 V HA 0.097 4.216 4.120 -0.001 0.000 0.275 453 V C 1.020 177.163 176.094 0.081 0.000 1.036 453 V CA -0.025 62.371 62.300 0.161 0.000 0.889 453 V CB 1.680 33.497 31.823 -0.009 0.000 0.985 453 V HN 0.274 nan 8.190 nan 0.000 0.459 454 L N 4.706 125.984 121.223 0.093 0.000 3.069 454 L HA 0.126 4.466 4.340 -0.001 0.000 0.271 454 L C 1.897 178.739 176.870 -0.047 0.000 1.201 454 L CA -0.098 54.751 54.840 0.015 0.000 1.015 454 L CB 0.053 42.176 42.059 0.107 0.000 1.371 454 L HN 0.883 nan 8.230 nan 0.000 0.574 455 W N 0.814 122.143 121.300 0.050 0.000 2.350 455 W HA -0.166 4.493 4.660 -0.001 0.000 0.289 455 W C 1.475 178.058 176.519 0.107 0.000 1.215 455 W CA 1.243 58.635 57.345 0.078 0.000 1.236 455 W CB -1.021 28.492 29.460 0.087 0.000 1.130 455 W HN 0.347 nan 8.180 nan 0.000 0.541 456 S N 0.609 115.585 115.700 -1.207 0.000 2.605 456 S HA 0.039 4.509 4.470 -0.001 0.000 0.217 456 S C 0.606 174.919 174.600 -0.477 0.000 0.958 456 S CA 0.385 57.835 58.200 -1.250 0.000 0.919 456 S CB -0.989 61.213 63.200 -1.663 0.000 0.780 456 S HN 0.364 nan 8.310 nan 0.000 0.507 457 N N 0.225 118.773 118.700 -0.253 0.000 2.780 457 N HA -0.072 4.668 4.740 -0.001 0.000 0.247 457 N C -0.183 174.965 175.510 -0.603 0.000 1.076 457 N CA 1.023 54.033 53.050 -0.066 0.000 0.688 457 N CB -1.312 37.236 38.487 0.102 0.000 0.957 457 N HN 0.996 nan 8.380 nan 0.000 0.551 458 G N -1.239 106.922 108.800 -1.065 0.000 2.387 458 G HA2 0.448 4.408 3.960 -0.001 0.000 0.294 458 G HA3 0.448 4.408 3.960 -0.001 0.000 0.294 458 G C -3.351 171.063 174.900 -0.811 0.000 1.509 458 G CA -0.743 43.549 45.100 -1.347 0.000 0.806 458 G HN 0.067 nan 8.290 nan 0.000 0.546 459 P HA 0.214 nan 4.420 nan 0.000 0.269 459 P C 0.429 177.598 177.300 -0.219 0.000 1.209 459 P CA -0.078 62.884 63.100 -0.229 0.000 0.776 459 P CB 1.240 32.864 31.700 -0.127 0.000 0.876 460 E N 1.469 121.570 120.200 -0.164 0.000 2.409 460 E HA -0.132 4.217 4.350 -0.001 0.000 0.198 460 E C 1.162 177.706 176.600 -0.093 0.000 1.024 460 E CA 1.540 57.868 56.400 -0.121 0.000 0.861 460 E CB -0.729 28.888 29.700 -0.138 0.000 0.788 460 E HN 0.494 nan 8.360 nan 0.000 0.521 461 T N -2.731 111.759 114.554 -0.107 0.000 3.081 461 T HA 0.123 4.472 4.350 -0.001 0.000 0.255 461 T C 0.679 175.342 174.700 -0.062 0.000 1.113 461 T CA -0.053 62.003 62.100 -0.075 0.000 1.082 461 T CB 0.085 68.906 68.868 -0.079 0.000 0.939 461 T HN 0.007 nan 8.240 nan 0.000 0.506 462 E N 0.991 121.139 120.200 -0.087 0.000 2.254 462 E HA 0.508 4.858 4.350 -0.001 0.000 0.261 462 E C -0.717 175.840 176.600 -0.071 0.000 1.051 462 E CA -0.591 55.762 56.400 -0.079 0.000 0.902 462 E CB 1.581 31.219 29.700 -0.103 0.000 1.168 462 E HN 0.131 nan 8.360 nan 0.000 0.423 463 T N 1.198 115.721 114.554 -0.052 0.000 2.876 463 T HA 0.368 4.718 4.350 -0.001 0.000 0.289 463 T C -2.699 171.991 174.700 -0.015 0.000 1.014 463 T CA -2.349 59.730 62.100 -0.034 0.000 0.986 463 T CB 1.416 70.263 68.868 -0.034 0.000 1.021 463 T HN 0.145 nan 8.240 nan 0.000 0.458 464 P HA 0.274 nan 4.420 nan 0.000 0.268 464 P C -0.437 176.972 177.300 0.180 0.000 1.205 464 P CA 0.053 63.228 63.100 0.126 0.000 0.771 464 P CB 0.599 32.443 31.700 0.239 0.000 0.858 465 T N -2.313 112.394 114.554 0.255 0.000 2.838 465 T HA 0.302 4.652 4.350 -0.001 0.000 0.292 465 T C 1.067 175.983 174.700 0.361 0.000 1.113 465 T CA -0.383 61.889 62.100 0.286 0.000 1.008 465 T CB 0.904 69.853 68.868 0.135 0.000 1.259 465 T HN 0.151 nan 8.240 nan 0.000 0.520 466 V N -1.298 118.815 119.914 0.331 0.000 3.141 466 V HA 0.310 4.430 4.120 -0.001 0.000 0.265 466 V C 1.799 178.065 176.094 0.285 0.000 1.126 466 V CA 1.694 64.128 62.300 0.224 0.000 1.141 466 V CB -1.213 30.706 31.823 0.159 0.000 0.743 466 V HN 1.071 nan 8.190 nan 0.000 0.492 467 G N 1.280 110.204 108.800 0.207 0.000 3.126 467 G HA2 0.185 4.145 3.960 -0.001 0.000 0.224 467 G HA3 0.185 4.145 3.960 -0.001 0.000 0.224 467 G C 0.382 175.343 174.900 0.102 0.000 1.142 467 G CA 0.346 45.528 45.100 0.136 0.000 0.759 467 G HN 0.767 nan 8.290 nan 0.000 0.550 468 N N -1.426 117.363 118.700 0.147 0.000 2.890 468 N HA 0.403 5.142 4.740 -0.001 0.000 0.317 468 N C 0.158 175.746 175.510 0.130 0.000 1.355 468 N CA -0.952 52.157 53.050 0.099 0.000 0.803 468 N CB 1.006 39.538 38.487 0.074 0.000 1.465 468 N HN -0.305 nan 8.380 nan 0.000 0.591 469 K N -0.705 119.749 120.400 0.090 0.000 2.455 469 K HA 0.143 4.463 4.320 -0.001 0.000 0.206 469 K C -0.249 176.407 176.600 0.093 0.000 1.027 469 K CA -0.157 56.196 56.287 0.109 0.000 1.113 469 K CB 0.016 32.565 32.500 0.081 0.000 0.850 469 K HN 0.685 nan 8.250 nan 0.000 0.503 470 Q N 0.716 120.546 119.800 0.050 0.000 2.392 470 Q HA 0.016 4.355 4.340 -0.001 0.000 0.262 470 Q C -0.303 175.713 176.000 0.027 0.000 1.003 470 Q CA -0.064 55.721 55.803 -0.029 0.000 0.888 470 Q CB 0.885 29.568 28.738 -0.091 0.000 1.260 470 Q HN 0.245 nan 8.270 nan 0.000 0.435 471 C N 3.787 123.073 119.300 -0.023 0.000 2.437 471 C HA 0.050 4.509 4.460 -0.001 0.000 0.399 471 C C 1.656 176.728 174.990 0.138 0.000 1.478 471 C CA 0.433 59.489 59.018 0.064 0.000 1.538 471 C CB -1.178 26.564 27.740 0.002 0.000 2.506 471 C HN 0.928 nan 8.230 nan 0.000 0.603 472 A N 4.488 127.398 122.820 0.151 0.000 2.070 472 A HA 0.112 4.431 4.320 -0.001 0.000 0.220 472 A C 1.901 179.666 177.584 0.303 0.000 1.159 472 A CA 1.669 53.828 52.037 0.202 0.000 0.656 472 A CB -0.480 18.486 19.000 -0.056 0.000 0.800 472 A HN 1.411 nan 8.150 nan 0.000 0.453 473 G N -0.971 108.004 108.800 0.291 0.000 3.707 473 G HA2 0.198 4.158 3.960 -0.001 0.000 0.286 473 G HA3 0.198 4.158 3.960 -0.001 0.000 0.286 473 G C 0.996 176.196 174.900 0.500 0.000 1.112 473 G CA 0.447 45.769 45.100 0.371 0.000 0.861 473 G HN 0.516 nan 8.290 nan 0.000 0.534 474 K N 0.598 121.240 120.400 0.403 0.000 2.009 474 K HA -0.139 4.181 4.320 -0.001 0.000 0.210 474 K C 1.584 178.484 176.600 0.501 0.000 1.049 474 K CA 1.759 58.316 56.287 0.451 0.000 0.929 474 K CB 0.040 32.635 32.500 0.159 0.000 0.714 474 K HN 0.106 nan 8.250 nan 0.000 0.440 475 D N -0.100 120.511 120.400 0.352 0.000 2.144 475 D HA -0.141 4.498 4.640 -0.001 0.000 0.200 475 D C 1.669 178.146 176.300 0.296 0.000 0.978 475 D CA 0.742 54.913 54.000 0.284 0.000 0.833 475 D CB -0.271 40.651 40.800 0.203 0.000 0.961 475 D HN 0.208 nan 8.370 nan 0.000 0.470 476 F N 1.534 121.621 119.950 0.228 0.000 2.126 476 F HA -0.239 4.287 4.527 -0.001 0.000 0.299 476 F C 2.174 178.090 175.800 0.193 0.000 1.096 476 F CA 1.133 59.269 58.000 0.227 0.000 1.255 476 F CB -0.165 39.008 39.000 0.289 0.000 0.997 476 F HN -0.220 nan 8.300 nan 0.000 0.479 477 V N -0.591 119.540 119.914 0.363 0.000 2.307 477 V HA -0.279 3.840 4.120 -0.001 0.000 0.245 477 V C 2.355 178.405 176.094 -0.073 0.000 1.045 477 V CA 1.686 64.067 62.300 0.135 0.000 1.024 477 V CB -0.733 31.152 31.823 0.103 0.000 0.651 477 V HN 0.254 nan 8.190 nan 0.000 0.449 478 V N -0.237 119.683 119.914 0.010 0.000 2.490 478 V HA -0.215 3.905 4.120 -0.001 0.000 0.250 478 V C 2.333 178.337 176.094 -0.149 0.000 1.061 478 V CA 1.931 64.186 62.300 -0.074 0.000 1.064 478 V CB -0.467 31.401 31.823 0.075 0.000 0.670 478 V HN 0.514 nan 8.190 nan 0.000 0.461 479 L N 1.070 122.213 121.223 -0.134 0.000 1.994 479 L HA -0.108 4.232 4.340 -0.001 0.000 0.208 479 L C 2.538 179.151 176.870 -0.428 0.000 1.071 479 L CA 2.632 57.330 54.840 -0.236 0.000 0.745 479 L CB -0.638 41.324 42.059 -0.163 0.000 0.892 479 L HN 0.306 nan 8.230 nan 0.000 0.431 480 V N -2.268 117.348 119.914 -0.497 0.000 2.515 480 V HA -0.059 4.061 4.120 -0.001 0.000 0.250 480 V C 2.503 178.374 176.094 -0.372 0.000 1.058 480 V CA 1.337 63.265 62.300 -0.620 0.000 1.064 480 V CB -1.855 29.671 31.823 -0.495 0.000 0.675 480 V HN 0.447 nan 8.190 nan 0.000 0.461 481 A N 0.827 123.550 122.820 -0.163 0.000 1.902 481 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 481 A C 2.429 179.889 177.584 -0.207 0.000 1.181 481 A CA 1.927 53.902 52.037 -0.104 0.000 0.623 481 A CB -0.547 18.402 19.000 -0.084 0.000 0.818 481 A HN 0.580 nan 8.150 nan 0.000 0.443 482 R N -0.514 119.822 120.500 -0.273 0.000 2.066 482 R HA -0.002 4.338 4.340 -0.001 0.000 0.232 482 R C 2.049 178.139 176.300 -0.350 0.000 1.131 482 R CA 1.414 57.349 56.100 -0.275 0.000 0.955 482 R CB -0.545 29.596 30.300 -0.264 0.000 0.851 482 R HN 0.496 nan 8.270 nan 0.000 0.432 483 L N -0.139 120.739 121.223 -0.576 0.000 2.127 483 L HA -0.219 4.120 4.340 -0.001 0.000 0.211 483 L C 2.322 178.888 176.870 -0.506 0.000 1.089 483 L CA 1.047 55.414 54.840 -0.787 0.000 0.757 483 L CB -0.460 40.686 42.059 -1.520 0.000 0.899 483 L HN 0.153 nan 8.230 nan 0.000 0.434 484 F N 0.524 120.118 119.950 -0.593 0.000 2.075 484 F HA -0.181 4.346 4.527 -0.001 0.000 0.297 484 F C 2.322 177.984 175.800 -0.229 0.000 1.113 484 F CA 1.549 59.372 58.000 -0.295 0.000 1.218 484 F CB -0.531 38.015 39.000 -0.757 0.000 0.984 484 F HN -0.267 nan 8.300 nan 0.000 0.472 485 V N 0.895 120.612 119.914 -0.327 0.000 2.392 485 V HA -0.325 3.795 4.120 -0.001 0.000 0.249 485 V C 2.513 178.526 176.094 -0.136 0.000 1.059 485 V CA 2.150 64.304 62.300 -0.243 0.000 1.051 485 V CB -0.731 31.066 31.823 -0.044 0.000 0.658 485 V HN 0.377 nan 8.190 nan 0.000 0.455 486 I N -0.232 120.250 120.570 -0.146 0.000 2.226 486 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 486 I C 2.615 178.645 176.117 -0.145 0.000 1.100 486 I CA 1.521 62.756 61.300 -0.108 0.000 1.374 486 I CB -0.281 37.636 38.000 -0.138 0.000 1.057 486 I HN 0.300 nan 8.210 nan 0.000 0.413 487 E N 1.293 121.394 120.200 -0.165 0.000 2.077 487 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 487 E C 2.054 178.359 176.600 -0.492 0.000 0.989 487 E CA 1.421 57.720 56.400 -0.169 0.000 0.800 487 E CB -0.213 29.556 29.700 0.115 0.000 0.746 487 E HN 0.426 nan 8.360 nan 0.000 0.452 488 I N -0.563 119.583 120.570 -0.707 0.000 2.179 488 I HA -0.245 3.925 4.170 -0.001 0.000 0.242 488 I C 1.491 177.110 176.117 -0.829 0.000 1.088 488 I CA 1.078 61.753 61.300 -1.043 0.000 1.357 488 I CB -0.228 37.020 38.000 -1.253 0.000 1.051 488 I HN 0.070 nan 8.210 nan 0.000 0.409 489 F N 0.866 120.631 119.950 -0.309 0.000 2.789 489 F HA 0.056 4.583 4.527 -0.001 0.000 0.300 489 F C 2.356 178.033 175.800 -0.205 0.000 1.132 489 F CA 0.260 58.141 58.000 -0.200 0.000 1.404 489 F CB -0.377 38.546 39.000 -0.128 0.000 1.114 489 F HN 0.055 nan 8.300 nan 0.000 0.584 490 R N 0.209 120.631 120.500 -0.129 0.000 2.240 490 R HA 0.088 4.428 4.340 -0.001 0.000 0.203 490 R C 1.612 177.759 176.300 -0.255 0.000 1.011 490 R CA 0.642 56.658 56.100 -0.140 0.000 1.007 490 R CB -0.273 29.962 30.300 -0.107 0.000 0.911 490 R HN 0.213 nan 8.270 nan 0.000 0.468 491 R N -0.399 119.805 120.500 -0.493 0.000 2.105 491 R HA 0.144 4.483 4.340 -0.001 0.000 0.214 491 R C -0.186 175.670 176.300 -0.739 0.000 1.091 491 R CA 0.674 56.307 56.100 -0.778 0.000 1.007 491 R CB 0.227 29.668 30.300 -1.431 0.000 0.912 491 R HN 0.110 nan 8.270 nan 0.000 0.450 492 Y N 0.048 120.213 120.300 -0.226 0.000 2.446 492 Y HA 0.212 4.761 4.550 -0.001 0.000 0.345 492 Y C 0.429 176.344 175.900 0.025 0.000 0.984 492 Y CA -1.556 56.453 58.100 -0.151 0.000 1.058 492 Y CB 1.328 39.629 38.460 -0.266 0.000 1.220 492 Y HN -0.183 nan 8.280 nan 0.000 0.455 493 D N 0.640 121.162 120.400 0.204 0.000 2.183 493 D HA -0.003 4.637 4.640 -0.001 0.000 0.203 493 D C 0.223 176.681 176.300 0.264 0.000 0.969 493 D CA 1.391 55.501 54.000 0.182 0.000 0.842 493 D CB 0.280 41.127 40.800 0.077 0.000 0.957 493 D HN 0.491 nan 8.370 nan 0.000 0.484 494 S N -1.388 114.467 115.700 0.258 0.000 2.643 494 S HA 0.580 5.050 4.470 -0.001 0.000 0.266 494 S C -1.286 173.462 174.600 0.246 0.000 1.130 494 S CA -1.185 57.197 58.200 0.304 0.000 0.817 494 S CB 1.056 64.247 63.200 -0.016 0.000 1.107 494 S HN 0.125 nan 8.310 nan 0.000 0.471 495 F N -1.058 119.032 119.950 0.233 0.000 2.713 495 F HA 0.880 5.406 4.527 -0.001 0.000 0.311 495 F C -1.929 174.070 175.800 0.331 0.000 1.141 495 F CA -0.841 57.226 58.000 0.112 0.000 0.939 495 F CB 0.805 39.763 39.000 -0.069 0.000 1.325 495 F HN 0.518 nan 8.300 nan 0.000 0.453 496 D N 1.716 122.380 120.400 0.439 0.000 2.457 496 D HA 0.652 5.292 4.640 -0.001 0.000 0.240 496 D C -0.882 175.622 176.300 0.341 0.000 1.041 496 D CA -0.062 54.122 54.000 0.305 0.000 0.861 496 D CB 2.771 43.696 40.800 0.209 0.000 1.394 496 D HN 0.755 nan 8.370 nan 0.000 0.473 497 I N -2.284 118.403 120.570 0.195 0.000 2.892 497 I HA 0.701 4.871 4.170 -0.001 0.000 0.306 497 I C -0.748 175.397 176.117 0.047 0.000 1.078 497 I CA -0.741 60.619 61.300 0.100 0.000 1.032 497 I CB 2.572 40.601 38.000 0.047 0.000 1.229 497 I HN 0.203 nan 8.210 nan 0.000 0.435 498 E N 3.130 123.341 120.200 0.018 0.000 2.307 498 E HA 0.469 4.819 4.350 -0.001 0.000 0.280 498 E C -1.754 174.851 176.600 0.009 0.000 0.900 498 E CA -0.767 55.645 56.400 0.019 0.000 0.790 498 E CB 2.123 31.843 29.700 0.034 0.000 1.261 498 E HN 0.647 nan 8.360 nan 0.000 0.405 499 V N 3.188 123.108 119.914 0.010 0.000 2.585 499 V HA 0.321 4.441 4.120 -0.001 0.000 0.296 499 V C 0.923 177.030 176.094 0.020 0.000 1.035 499 V CA 0.688 62.997 62.300 0.014 0.000 1.084 499 V CB 1.050 32.884 31.823 0.019 0.000 0.953 499 V HN 0.702 nan 8.190 nan 0.000 0.483 500 G N 3.099 111.913 108.800 0.023 0.000 2.389 500 G HA2 0.632 4.592 3.960 -0.001 0.000 0.328 500 G HA3 0.632 4.592 3.960 -0.001 0.000 0.328 500 G C -0.193 174.723 174.900 0.026 0.000 1.133 500 G CA -0.317 44.798 45.100 0.026 0.000 0.891 500 G HN 0.809 nan 8.290 nan 0.000 0.485 501 T N -1.325 113.243 114.554 0.024 0.000 2.792 501 T HA 0.708 5.057 4.350 -0.001 0.000 0.280 501 T C 0.020 174.733 174.700 0.022 0.000 0.990 501 T CA -0.600 61.514 62.100 0.023 0.000 0.960 501 T CB 1.457 70.338 68.868 0.022 0.000 0.939 501 T HN 0.942 nan 8.240 nan 0.000 0.439 502 S N 2.084 117.797 115.700 0.022 0.000 2.570 502 S HA 0.651 5.121 4.470 -0.001 0.000 0.286 502 S C -2.095 172.517 174.600 0.019 0.000 1.099 502 S CA -1.527 56.685 58.200 0.020 0.000 0.913 502 S CB 1.439 64.651 63.200 0.020 0.000 1.085 502 S HN 0.381 nan 8.310 nan 0.000 0.480 503 P HA -0.137 nan 4.420 nan 0.000 0.219 503 P C 0.886 178.196 177.300 0.017 0.000 1.158 503 P CA 1.420 64.529 63.100 0.014 0.000 0.895 503 P CB -0.138 31.569 31.700 0.011 0.000 0.792 504 L N -2.471 118.764 121.223 0.019 0.000 2.645 504 L HA 0.287 4.627 4.340 -0.001 0.000 0.235 504 L C 1.268 178.156 176.870 0.029 0.000 1.150 504 L CA 0.200 55.053 54.840 0.023 0.000 0.911 504 L CB -0.924 41.150 42.059 0.024 0.000 1.077 504 L HN 0.142 nan 8.230 nan 0.000 0.438 505 G N -0.608 108.209 108.800 0.029 0.000 2.298 505 G HA2 0.066 4.025 3.960 -0.001 0.000 0.309 505 G HA3 0.066 4.025 3.960 -0.001 0.000 0.309 505 G C -1.138 173.781 174.900 0.031 0.000 1.279 505 G CA -0.237 44.883 45.100 0.033 0.000 1.042 505 G HN 0.151 nan 8.290 nan 0.000 0.480 506 S N -1.156 114.564 115.700 0.034 0.000 2.547 506 S HA 0.841 5.310 4.470 -0.001 0.000 0.281 506 S C -0.600 174.020 174.600 0.035 0.000 1.118 506 S CA 0.641 58.861 58.200 0.033 0.000 0.947 506 S CB 1.999 65.219 63.200 0.034 0.000 1.053 506 S HN 1.866 nan 8.310 nan 0.000 0.482 507 S N 1.703 117.424 115.700 0.034 0.000 2.599 507 S HA 0.735 5.205 4.470 -0.001 0.000 0.294 507 S C -1.015 173.606 174.600 0.036 0.000 1.094 507 S CA -0.584 57.640 58.200 0.040 0.000 0.931 507 S CB 1.456 64.678 63.200 0.037 0.000 1.093 507 S HN 0.822 nan 8.310 nan 0.000 0.488 508 V N 4.482 124.423 119.914 0.046 0.000 2.432 508 V HA 0.436 4.555 4.120 -0.001 0.000 0.275 508 V C 0.118 176.196 176.094 -0.025 0.000 1.043 508 V CA -0.617 61.682 62.300 -0.003 0.000 0.925 508 V CB 0.920 32.724 31.823 -0.032 0.000 0.985 508 V HN 0.764 nan 8.190 nan 0.000 0.466 509 N N 2.965 121.630 118.700 -0.058 0.000 2.384 509 N HA 0.530 5.270 4.740 -0.001 0.000 0.301 509 N C -1.102 174.331 175.510 -0.129 0.000 1.133 509 N CA -0.526 52.502 53.050 -0.037 0.000 0.853 509 N CB 2.273 40.785 38.487 0.041 0.000 1.241 509 N HN 0.424 nan 8.380 nan 0.000 0.502 510 F N 0.736 120.733 119.950 0.079 0.000 2.410 510 F HA 0.089 4.616 4.527 -0.001 0.000 0.348 510 F C 1.871 177.703 175.800 0.054 0.000 1.106 510 F CA -0.248 57.784 58.000 0.053 0.000 1.163 510 F CB 1.025 40.014 39.000 -0.018 0.000 1.129 510 F HN 0.519 nan 8.300 nan 0.000 0.516 511 S N 0.081 115.925 115.700 0.240 0.000 2.502 511 S HA 0.166 4.635 4.470 -0.001 0.000 0.215 511 S C 0.334 175.015 174.600 0.136 0.000 1.009 511 S CA 0.292 58.585 58.200 0.154 0.000 0.908 511 S CB 0.019 63.285 63.200 0.110 0.000 0.801 511 S HN 0.566 nan 8.310 nan 0.000 0.505 512 S N 0.338 116.139 115.700 0.168 0.000 2.537 512 S HA 0.692 5.161 4.470 -0.001 0.000 0.270 512 S C -1.443 173.170 174.600 0.020 0.000 1.142 512 S CA -0.924 57.327 58.200 0.086 0.000 0.870 512 S CB 1.309 64.556 63.200 0.079 0.000 1.112 512 S HN 0.275 nan 8.310 nan 0.000 0.466 513 L N 2.745 123.887 121.223 -0.135 0.000 2.454 513 L HA 0.495 4.835 4.340 -0.001 0.000 0.258 513 L C -0.109 176.623 176.870 -0.229 0.000 1.025 513 L CA -0.487 54.104 54.840 -0.414 0.000 0.901 513 L CB 1.351 42.976 42.059 -0.722 0.000 1.210 513 L HN 0.669 nan 8.230 nan 0.000 0.457 514 R N 3.049 123.486 120.500 -0.105 0.000 2.272 514 R HA 0.260 4.599 4.340 -0.001 0.000 0.334 514 R C -0.276 176.102 176.300 0.129 0.000 1.117 514 R CA -0.373 55.731 56.100 0.007 0.000 0.966 514 R CB 0.671 30.960 30.300 -0.018 0.000 1.049 514 R HN 0.392 nan 8.270 nan 0.000 0.477 515 K N 2.034 122.521 120.400 0.145 0.000 2.168 515 K HA 0.430 4.750 4.320 -0.001 0.000 0.258 515 K C 0.361 176.991 176.600 0.050 0.000 1.010 515 K CA 0.108 56.486 56.287 0.152 0.000 0.929 515 K CB 1.026 33.583 32.500 0.095 0.000 0.998 515 K HN 0.696 nan 8.250 nan 0.000 0.479 516 A N 0.000 122.816 122.820 -0.006 0.000 2.254 516 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 516 A CA 0.000 52.022 52.037 -0.024 0.000 0.836 516 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 516 A HN 0.000 nan 8.150 nan 0.000 0.486