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 3cli_1_A 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 -0.081 0.000 1.165 52 L CA 0.000 54.805 54.840 -0.058 0.000 0.813 52 L CB 0.000 42.016 42.059 -0.072 0.000 0.961 53 P HA 0.275 nan 4.420 nan 0.000 0.271 53 P C -0.874 176.323 177.300 -0.173 0.000 1.216 53 P CA -0.324 62.713 63.100 -0.105 0.000 0.776 53 P CB 0.727 32.373 31.700 -0.090 0.000 0.881 54 I N 3.210 123.689 120.570 -0.151 0.000 2.471 54 I HA 0.207 4.370 4.170 -0.012 0.000 0.286 54 I C 1.222 177.216 176.117 -0.206 0.000 1.079 54 I CA 0.031 61.215 61.300 -0.194 0.000 1.398 54 I CB -0.172 37.763 38.000 -0.109 0.000 1.403 54 I HN 0.337 nan 8.210 nan 0.000 0.530 55 R N 4.255 124.548 120.500 -0.344 0.000 2.637 55 R HA 0.272 4.605 4.340 -0.012 0.000 0.291 55 R C 0.199 176.497 176.300 -0.002 0.000 0.963 55 R CA -0.861 55.119 56.100 -0.201 0.000 0.901 55 R CB 1.872 32.016 30.300 -0.260 0.000 1.160 55 R HN 0.609 nan 8.270 nan 0.000 0.457 56 N N 2.901 121.643 118.700 0.070 0.000 2.412 56 N HA -0.029 4.704 4.740 -0.012 0.000 0.254 56 N C -0.363 175.290 175.510 0.239 0.000 1.232 56 N CA 0.141 53.263 53.050 0.120 0.000 0.880 56 N CB 0.581 39.100 38.487 0.054 0.000 1.076 56 N HN 0.391 nan 8.380 nan 0.000 0.458 57 I N 5.770 126.469 120.570 0.214 0.000 2.505 57 I HA 0.066 4.229 4.170 -0.012 0.000 0.287 57 I C -1.520 174.556 176.117 -0.069 0.000 1.104 57 I CA -1.296 60.045 61.300 0.069 0.000 1.387 57 I CB 0.517 38.490 38.000 -0.044 0.000 1.404 57 I HN 0.428 nan 8.210 nan 0.000 0.528 58 P HA 0.383 nan 4.420 nan 0.000 0.277 58 P C 0.062 176.974 177.300 -0.647 0.000 1.271 58 P CA 0.119 63.026 63.100 -0.323 0.000 0.795 58 P CB 0.977 32.518 31.700 -0.265 0.000 1.101 59 G N 0.086 108.272 108.800 -1.023 0.000 2.662 59 G HA2 0.049 4.001 3.960 -0.012 0.000 0.686 59 G HA3 0.049 4.001 3.960 -0.012 0.000 0.686 59 G C -1.105 173.472 174.900 -0.540 0.000 1.271 59 G CA -0.266 44.208 45.100 -1.043 0.000 0.816 59 G HN 1.082 nan 8.290 nan 0.000 0.608 60 N N -2.180 116.267 118.700 -0.421 0.000 2.934 60 N HA 0.646 5.378 4.740 -0.012 0.000 0.253 60 N C -0.044 175.217 175.510 -0.414 0.000 1.466 60 N CA -1.068 51.710 53.050 -0.452 0.000 0.858 60 N CB 0.774 39.138 38.487 -0.204 0.000 1.459 60 N HN 0.504 nan 8.380 nan 0.000 0.532 61 Y N -0.212 120.082 120.300 -0.010 0.000 2.485 61 Y HA 0.409 4.952 4.550 -0.012 0.000 0.260 61 Y C 1.634 177.523 175.900 -0.018 0.000 1.173 61 Y CA 0.067 58.163 58.100 -0.007 0.000 1.252 61 Y CB 0.074 38.526 38.460 -0.012 0.000 1.123 61 Y HN 0.952 nan 8.280 nan 0.000 0.524 62 G N 1.200 110.042 108.800 0.069 0.000 2.598 62 G HA2 -0.324 3.628 3.960 -0.012 0.000 0.269 62 G HA3 -0.324 3.628 3.960 -0.012 0.000 0.269 62 G C -0.378 174.541 174.900 0.032 0.000 1.289 62 G CA -0.464 44.656 45.100 0.033 0.000 0.926 62 G HN 0.175 nan 8.290 nan 0.000 0.567 63 L N 1.996 123.221 121.223 0.003 0.000 2.439 63 L HA 0.355 4.687 4.340 -0.012 0.000 0.269 63 L C -1.563 175.295 176.870 -0.019 0.000 1.179 63 L CA -1.371 53.464 54.840 -0.008 0.000 0.828 63 L CB 0.543 42.589 42.059 -0.022 0.000 1.106 63 L HN 0.345 nan 8.230 nan 0.000 0.467 64 P HA 0.068 nan 4.420 nan 0.000 0.266 64 P C 0.731 177.994 177.300 -0.062 0.000 1.193 64 P CA 0.211 63.288 63.100 -0.038 0.000 0.770 64 P CB 0.421 32.103 31.700 -0.029 0.000 0.836 65 I N -0.189 120.327 120.570 -0.089 0.000 4.588 65 I HA -0.417 3.746 4.170 -0.012 0.000 0.053 65 I C 1.726 177.753 176.117 -0.149 0.000 0.617 65 I CA 1.655 62.879 61.300 -0.127 0.000 0.853 65 I CB -1.797 36.135 38.000 -0.112 0.000 0.779 65 I HN 0.139 nan 8.210 nan 0.000 0.163 66 V N 1.159 120.998 119.914 -0.126 0.000 2.427 66 V HA -0.164 3.948 4.120 -0.012 0.000 0.248 66 V C 2.501 178.499 176.094 -0.160 0.000 1.051 66 V CA 2.537 64.744 62.300 -0.156 0.000 1.048 66 V CB -1.088 30.671 31.823 -0.106 0.000 0.666 66 V HN 0.698 nan 8.190 nan 0.000 0.456 67 G N 0.874 109.617 108.800 -0.096 0.000 2.545 67 G HA2 -0.227 3.725 3.960 -0.012 0.000 0.217 67 G HA3 -0.227 3.725 3.960 -0.012 0.000 0.217 67 G C -0.192 174.661 174.900 -0.080 0.000 1.218 67 G CA 1.330 46.396 45.100 -0.058 0.000 0.787 67 G HN 0.500 nan 8.290 nan 0.000 0.571 68 P HA -0.059 nan 4.420 nan 0.000 0.215 68 P C 1.961 179.141 177.300 -0.200 0.000 1.153 68 P CA 0.831 63.861 63.100 -0.117 0.000 0.853 68 P CB -0.026 31.594 31.700 -0.133 0.000 0.788 69 I N -0.347 120.049 120.570 -0.290 0.000 2.252 69 I HA -0.195 3.968 4.170 -0.012 0.000 0.245 69 I C 2.258 177.952 176.117 -0.705 0.000 1.102 69 I CA 1.528 62.533 61.300 -0.491 0.000 1.385 69 I CB -1.331 36.334 38.000 -0.559 0.000 1.064 69 I HN 0.057 nan 8.210 nan 0.000 0.414 70 K N 0.914 121.001 120.400 -0.522 0.000 2.057 70 K HA -0.205 4.107 4.320 -0.012 0.000 0.207 70 K C 1.603 178.162 176.600 -0.068 0.000 1.049 70 K CA 1.507 57.594 56.287 -0.333 0.000 0.931 70 K CB -0.040 32.364 32.500 -0.159 0.000 0.714 70 K HN 0.241 nan 8.250 nan 0.000 0.440 71 D N 0.245 120.624 120.400 -0.036 0.000 2.144 71 D HA -0.161 4.472 4.640 -0.012 0.000 0.199 71 D C 2.008 178.287 176.300 -0.036 0.000 0.984 71 D CA 0.908 54.979 54.000 0.118 0.000 0.834 71 D CB -0.056 40.840 40.800 0.161 0.000 0.955 71 D HN 0.219 nan 8.370 nan 0.000 0.465 72 R N -0.420 119.997 120.500 -0.139 0.000 2.075 72 R HA -0.123 4.210 4.340 -0.012 0.000 0.232 72 R C 2.126 178.517 176.300 0.150 0.000 1.126 72 R CA 1.015 57.020 56.100 -0.158 0.000 0.963 72 R CB -0.084 30.176 30.300 -0.066 0.000 0.858 72 R HN 0.171 nan 8.270 nan 0.000 0.435 73 W N 1.318 122.691 121.300 0.122 0.000 2.358 73 W HA -0.115 4.537 4.660 -0.014 0.000 0.303 73 W C 1.710 178.330 176.519 0.168 0.000 1.208 73 W CA 0.467 57.978 57.345 0.277 0.000 1.274 73 W CB -1.016 28.597 29.460 0.255 0.000 1.138 73 W HN 0.150 nan 8.180 nan 0.000 0.515 74 D N -1.125 119.468 120.400 0.321 0.000 2.104 74 D HA -0.225 4.407 4.640 -0.012 0.000 0.194 74 D C 1.904 178.228 176.300 0.039 0.000 0.994 74 D CA 1.505 55.643 54.000 0.231 0.000 0.830 74 D CB -0.938 40.072 40.800 0.349 0.000 0.959 74 D HN 0.181 nan 8.370 nan 0.000 0.452 75 Y N -0.127 119.901 120.300 -0.453 0.000 2.128 75 Y HA -0.218 4.325 4.550 -0.012 0.000 0.284 75 Y C 2.098 177.604 175.900 -0.657 0.000 1.154 75 Y CA 1.671 59.200 58.100 -0.952 0.000 1.149 75 Y CB -0.398 37.123 38.460 -1.564 0.000 0.976 75 Y HN -0.061 nan 8.280 nan 0.000 0.505 76 F N -2.879 116.888 119.950 -0.304 0.000 2.317 76 F HA -0.092 4.428 4.527 -0.012 0.000 0.293 76 F C 1.153 176.577 175.800 -0.627 0.000 1.085 76 F CA 0.606 58.240 58.000 -0.609 0.000 1.390 76 F CB -0.073 38.313 39.000 -1.024 0.000 1.077 76 F HN 0.025 nan 8.300 nan 0.000 0.517 77 Y N -1.407 119.015 120.300 0.203 0.000 2.678 77 Y HA 0.085 4.627 4.550 -0.013 0.000 0.274 77 Y C 1.729 177.667 175.900 0.063 0.000 1.114 77 Y CA -0.196 57.972 58.100 0.114 0.000 1.274 77 Y CB -0.563 37.940 38.460 0.071 0.000 1.438 77 Y HN -0.195 nan 8.280 nan 0.000 0.493 78 D N -0.311 120.228 120.400 0.232 0.000 2.305 78 D HA -0.009 4.623 4.640 -0.012 0.000 0.206 78 D C 1.286 177.641 176.300 0.091 0.000 0.974 78 D CA 0.944 55.035 54.000 0.151 0.000 0.871 78 D CB 0.340 41.242 40.800 0.171 0.000 0.947 78 D HN 0.498 nan 8.370 nan 0.000 0.516 79 Q N -0.401 119.437 119.800 0.064 0.000 2.534 79 Q HA 0.355 4.687 4.340 -0.012 0.000 0.252 79 Q C 0.675 176.650 176.000 -0.042 0.000 0.850 79 Q CA 0.367 56.184 55.803 0.022 0.000 0.974 79 Q CB 1.927 30.696 28.738 0.051 0.000 1.205 79 Q HN 0.129 nan 8.270 nan 0.000 0.593 80 G N 0.843 109.559 108.800 -0.140 0.000 2.705 80 G HA2 -0.117 3.835 3.960 -0.012 0.000 0.686 80 G HA3 -0.117 3.835 3.960 -0.012 0.000 0.686 80 G C 0.447 175.117 174.900 -0.384 0.000 1.285 80 G CA -0.251 44.700 45.100 -0.249 0.000 0.800 80 G HN 0.293 nan 8.290 nan 0.000 0.611 81 A N 0.254 122.709 122.820 -0.608 0.000 1.892 81 A HA -0.085 4.227 4.320 -0.012 0.000 0.218 81 A C 2.161 179.568 177.584 -0.296 0.000 1.188 81 A CA 2.585 54.198 52.037 -0.708 0.000 0.631 81 A CB -0.546 18.123 19.000 -0.551 0.000 0.822 81 A HN 1.136 nan 8.150 nan 0.000 0.447 82 E N -0.889 119.254 120.200 -0.095 0.000 2.051 82 E HA -0.261 4.081 4.350 -0.012 0.000 0.192 82 E C 2.049 178.695 176.600 0.077 0.000 0.991 82 E CA 1.523 57.968 56.400 0.075 0.000 0.799 82 E CB -0.111 29.679 29.700 0.151 0.000 0.748 82 E HN 0.593 nan 8.360 nan 0.000 0.449 83 E N -0.005 120.206 120.200 0.019 0.000 2.152 83 E HA -0.163 4.179 4.350 -0.012 0.000 0.192 83 E C 1.683 178.272 176.600 -0.018 0.000 0.983 83 E CA 0.751 57.158 56.400 0.012 0.000 0.818 83 E CB -0.481 29.220 29.700 0.002 0.000 0.758 83 E HN 0.327 nan 8.360 nan 0.000 0.467 84 F N -0.059 119.741 119.950 -0.250 0.000 2.065 84 F HA -0.228 4.292 4.527 -0.012 0.000 0.298 84 F C 1.551 177.179 175.800 -0.287 0.000 1.112 84 F CA 1.761 59.549 58.000 -0.352 0.000 1.212 84 F CB -0.408 38.238 39.000 -0.591 0.000 0.975 84 F HN 0.065 nan 8.300 nan 0.000 0.476 85 F N 0.631 120.613 119.950 0.053 0.000 2.163 85 F HA -0.021 4.499 4.527 -0.013 0.000 0.297 85 F C 2.331 178.171 175.800 0.067 0.000 1.094 85 F CA 1.337 59.386 58.000 0.081 0.000 1.290 85 F CB -1.007 38.074 39.000 0.134 0.000 1.017 85 F HN -0.147 nan 8.300 nan 0.000 0.483 86 K N 0.313 120.835 120.400 0.204 0.000 2.057 86 K HA -0.126 4.186 4.320 -0.012 0.000 0.206 86 K C 2.297 178.900 176.600 0.005 0.000 1.050 86 K CA 1.591 57.953 56.287 0.125 0.000 0.935 86 K CB -0.457 32.106 32.500 0.107 0.000 0.715 86 K HN 0.295 nan 8.250 nan 0.000 0.439 87 S N 1.296 116.949 115.700 -0.079 0.000 2.383 87 S HA -0.177 4.285 4.470 -0.012 0.000 0.229 87 S C 1.993 176.411 174.600 -0.304 0.000 1.030 87 S CA 1.027 59.128 58.200 -0.165 0.000 1.002 87 S CB -0.244 62.851 63.200 -0.176 0.000 0.829 87 S HN 0.251 nan 8.310 nan 0.000 0.467 88 R N 0.565 120.821 120.500 -0.406 0.000 2.119 88 R HA 0.313 4.645 4.340 -0.012 0.000 0.222 88 R C 2.329 178.274 176.300 -0.592 0.000 1.088 88 R CA 1.133 56.756 56.100 -0.794 0.000 0.984 88 R CB -0.495 29.178 30.300 -1.045 0.000 0.884 88 R HN 0.431 nan 8.270 nan 0.000 0.447 89 I N 0.809 121.336 120.570 -0.073 0.000 2.163 89 I HA -0.345 3.818 4.170 -0.012 0.000 0.243 89 I C 2.380 178.506 176.117 0.015 0.000 1.085 89 I CA 1.571 62.963 61.300 0.153 0.000 1.347 89 I CB -0.255 37.881 38.000 0.227 0.000 1.044 89 I HN 0.166 nan 8.210 nan 0.000 0.408 90 R N 0.605 121.070 120.500 -0.059 0.000 2.070 90 R HA -0.204 4.128 4.340 -0.012 0.000 0.233 90 R C 2.377 178.600 176.300 -0.129 0.000 1.137 90 R CA 1.471 57.530 56.100 -0.068 0.000 0.945 90 R CB -0.430 29.828 30.300 -0.069 0.000 0.845 90 R HN 0.320 nan 8.270 nan 0.000 0.430 91 K N 0.186 120.414 120.400 -0.288 0.000 2.026 91 K HA -0.171 4.141 4.320 -0.012 0.000 0.208 91 K C 1.547 178.002 176.600 -0.241 0.000 1.048 91 K CA 1.536 57.608 56.287 -0.358 0.000 0.929 91 K CB -0.030 32.082 32.500 -0.647 0.000 0.713 91 K HN 0.142 nan 8.250 nan 0.000 0.439 92 Y N 0.411 120.629 120.300 -0.136 0.000 2.546 92 Y HA 0.077 4.620 4.550 -0.013 0.000 0.287 92 Y C 0.584 176.485 175.900 0.002 0.000 1.158 92 Y CA 0.038 58.085 58.100 -0.087 0.000 1.307 92 Y CB -0.557 37.816 38.460 -0.146 0.000 1.036 92 Y HN 0.225 nan 8.280 nan 0.000 0.532 93 N N 0.595 119.372 118.700 0.129 0.000 2.725 93 N HA -0.222 4.510 4.740 -0.012 0.000 0.251 93 N C -0.790 174.832 175.510 0.187 0.000 1.031 93 N CA 0.946 54.071 53.050 0.126 0.000 0.720 93 N CB -1.026 37.520 38.487 0.099 0.000 0.930 93 N HN 0.215 nan 8.380 nan 0.000 0.543 94 S N -1.934 113.910 115.700 0.239 0.000 2.535 94 S HA 0.497 4.960 4.470 -0.012 0.000 0.272 94 S C 0.788 175.564 174.600 0.293 0.000 1.149 94 S CA 0.071 58.435 58.200 0.273 0.000 0.888 94 S CB 0.856 64.222 63.200 0.276 0.000 1.110 94 S HN 0.372 nan 8.310 nan 0.000 0.463 95 T N 0.392 115.065 114.554 0.199 0.000 3.107 95 T HA 0.326 4.668 4.350 -0.012 0.000 0.249 95 T C 0.151 174.799 174.700 -0.087 0.000 1.096 95 T CA 0.016 62.188 62.100 0.120 0.000 1.012 95 T CB -0.183 68.759 68.868 0.124 0.000 0.977 95 T HN 0.337 nan 8.240 nan 0.000 0.527 96 V N 2.753 122.547 119.914 -0.201 0.000 2.483 96 V HA 0.686 4.798 4.120 -0.012 0.000 0.297 96 V C -1.033 174.818 176.094 -0.405 0.000 1.027 96 V CA -1.175 60.816 62.300 -0.515 0.000 0.855 96 V CB 0.781 32.011 31.823 -0.989 0.000 0.995 96 V HN 0.605 nan 8.190 nan 0.000 0.424 97 Y N 2.303 122.453 120.300 -0.249 0.000 2.656 97 Y HA 0.722 5.264 4.550 -0.013 0.000 0.334 97 Y C -0.631 175.164 175.900 -0.176 0.000 1.179 97 Y CA -1.823 56.125 58.100 -0.254 0.000 1.050 97 Y CB 1.165 39.521 38.460 -0.174 0.000 1.308 97 Y HN 0.431 nan 8.280 nan 0.000 0.456 98 R N 1.475 121.970 120.500 -0.009 0.000 2.340 98 R HA 0.688 5.021 4.340 -0.012 0.000 0.300 98 R C -1.238 175.092 176.300 0.050 0.000 1.069 98 R CA -0.835 55.212 56.100 -0.089 0.000 0.984 98 R CB 1.696 31.681 30.300 -0.525 0.000 1.003 98 R HN 0.654 nan 8.270 nan 0.000 0.459 99 V N 2.757 122.827 119.914 0.260 0.000 3.120 99 V HA 0.246 4.358 4.120 -0.012 0.000 0.303 99 V C -1.275 175.086 176.094 0.445 0.000 1.238 99 V CA -0.959 61.541 62.300 0.334 0.000 1.008 99 V CB 2.786 34.886 31.823 0.461 0.000 1.064 99 V HN 0.839 nan 8.190 nan 0.000 0.434 100 N N 4.969 123.893 118.700 0.373 0.000 2.529 100 N HA 0.568 5.301 4.740 -0.012 0.000 0.278 100 N C -0.653 174.901 175.510 0.073 0.000 1.146 100 N CA -0.376 52.794 53.050 0.200 0.000 0.980 100 N CB 0.709 39.265 38.487 0.115 0.000 1.124 100 N HN 0.508 nan 8.380 nan 0.000 0.458 101 M N 1.905 121.461 119.600 -0.073 0.000 2.528 101 M HA 0.482 4.955 4.480 -0.012 0.000 0.321 101 M C -2.362 173.744 176.300 -0.323 0.000 1.153 101 M CA -2.564 52.572 55.300 -0.273 0.000 0.951 101 M CB 1.215 33.677 32.600 -0.230 0.000 1.705 101 M HN 0.274 nan 8.290 nan 0.000 0.451 102 P HA 0.189 nan 4.420 nan 0.000 0.270 102 P C -2.041 175.134 177.300 -0.209 0.000 1.223 102 P CA -0.641 62.226 63.100 -0.389 0.000 0.785 102 P CB -0.074 31.289 31.700 -0.561 0.000 0.923 103 P HA 0.027 nan 4.420 nan 0.000 0.245 103 P C 0.913 178.116 177.300 -0.162 0.000 1.203 103 P CA 0.801 63.796 63.100 -0.175 0.000 0.792 103 P CB -0.035 31.505 31.700 -0.268 0.000 0.997 104 G N 1.259 109.965 108.800 -0.156 0.000 2.652 104 G HA2 -0.193 3.760 3.960 -0.012 0.000 0.318 104 G HA3 -0.193 3.760 3.960 -0.012 0.000 0.318 104 G C 0.814 175.598 174.900 -0.194 0.000 1.295 104 G CA 1.421 46.424 45.100 -0.162 0.000 0.999 104 G HN 0.624 nan 8.290 nan 0.000 0.548 105 A N -2.816 119.840 122.820 -0.273 0.000 5.483 105 A HA -0.115 4.197 4.320 -0.012 0.000 0.309 105 A C 1.201 178.486 177.584 -0.499 0.000 1.898 105 A CA 3.160 54.920 52.037 -0.462 0.000 0.716 105 A CB -1.346 17.429 19.000 -0.376 0.000 1.309 105 A HN 1.875 nan 8.150 nan 0.000 0.380 106 F N -0.105 119.679 119.950 -0.276 0.000 2.727 106 F HA 0.374 4.897 4.527 -0.006 0.000 0.302 106 F C 1.867 177.588 175.800 -0.132 0.000 1.097 106 F CA 0.654 58.508 58.000 -0.242 0.000 1.330 106 F CB 0.003 38.737 39.000 -0.443 0.000 1.084 106 F HN 0.336 nan 8.300 nan 0.000 0.578 107 I N -0.811 119.756 120.570 -0.006 0.000 2.628 107 I HA 0.129 4.292 4.170 -0.012 0.000 0.255 107 I C 1.185 177.306 176.117 0.007 0.000 1.119 107 I CA 0.215 61.503 61.300 -0.020 0.000 1.448 107 I CB -0.142 37.753 38.000 -0.175 0.000 1.133 107 I HN -0.062 nan 8.210 nan 0.000 0.438 108 A N 0.629 123.431 122.820 -0.029 0.000 2.317 108 A HA 0.251 4.564 4.320 -0.012 0.000 0.327 108 A C 0.968 178.544 177.584 -0.013 0.000 1.178 108 A CA -0.450 51.594 52.037 0.013 0.000 0.817 108 A CB 1.059 20.056 19.000 -0.006 0.000 1.189 108 A HN 0.288 nan 8.150 nan 0.000 0.489 109 E N 1.491 121.692 120.200 0.002 0.000 2.106 109 E HA -0.145 4.197 4.350 -0.012 0.000 0.192 109 E C -0.123 176.450 176.600 -0.046 0.000 0.984 109 E CA 0.826 57.218 56.400 -0.013 0.000 0.806 109 E CB 0.094 29.792 29.700 -0.004 0.000 0.750 109 E HN 0.617 nan 8.360 nan 0.000 0.458 110 N N -0.357 118.310 118.700 -0.055 0.000 2.519 110 N HA 0.136 4.868 4.740 -0.012 0.000 0.286 110 N C -2.364 173.087 175.510 -0.099 0.000 1.079 110 N CA -1.716 51.280 53.050 -0.090 0.000 0.878 110 N CB 1.967 40.402 38.487 -0.086 0.000 1.375 110 N HN -0.110 nan 8.380 nan 0.000 0.514 111 P HA 0.048 nan 4.420 nan 0.000 0.249 111 P C -0.499 176.727 177.300 -0.123 0.000 1.229 111 P CA 0.370 63.403 63.100 -0.113 0.000 0.788 111 P CB 0.518 32.144 31.700 -0.122 0.000 1.072 112 Q N 0.985 120.637 119.800 -0.247 0.000 2.295 112 Q HA 0.374 4.706 4.340 -0.012 0.000 0.259 112 Q C 0.182 176.118 176.000 -0.107 0.000 0.976 112 Q CA -0.322 55.214 55.803 -0.445 0.000 0.923 112 Q CB 1.676 29.776 28.738 -1.064 0.000 1.185 112 Q HN 0.035 nan 8.270 nan 0.000 0.410 113 V N -0.597 119.398 119.914 0.135 0.000 3.102 113 V HA 0.673 4.785 4.120 -0.012 0.000 0.312 113 V C -0.639 175.591 176.094 0.227 0.000 1.135 113 V CA -1.004 61.400 62.300 0.172 0.000 1.022 113 V CB 2.106 34.028 31.823 0.164 0.000 1.056 113 V HN 0.416 nan 8.190 nan 0.000 0.436 114 V N 2.396 122.383 119.914 0.122 0.000 2.350 114 V HA 0.781 4.893 4.120 -0.012 0.000 0.276 114 V C 0.734 176.808 176.094 -0.033 0.000 1.028 114 V CA 0.206 62.521 62.300 0.026 0.000 0.860 114 V CB 0.918 32.727 31.823 -0.023 0.000 0.990 114 V HN 1.357 nan 8.190 nan 0.000 0.453 115 A N 6.608 129.359 122.820 -0.115 0.000 2.309 115 A HA 0.833 5.146 4.320 -0.012 0.000 0.298 115 A C -0.570 176.820 177.584 -0.324 0.000 1.165 115 A CA -0.424 51.521 52.037 -0.153 0.000 0.821 115 A CB 0.426 19.271 19.000 -0.258 0.000 1.102 115 A HN 0.820 nan 8.150 nan 0.000 0.500 116 L N 3.322 124.373 121.223 -0.286 0.000 2.345 116 L HA 0.376 4.708 4.340 -0.012 0.000 0.274 116 L C -0.481 176.307 176.870 -0.136 0.000 0.999 116 L CA -0.017 54.678 54.840 -0.242 0.000 0.849 116 L CB 1.123 43.019 42.059 -0.272 0.000 1.220 116 L HN 0.692 nan 8.230 nan 0.000 0.422 117 L N 2.753 123.913 121.223 -0.104 0.000 3.288 117 L HA 0.296 4.629 4.340 -0.012 0.000 0.293 117 L C -0.670 176.225 176.870 0.042 0.000 1.294 117 L CA -0.221 54.600 54.840 -0.032 0.000 1.006 117 L CB 0.191 42.214 42.059 -0.059 0.000 1.407 117 L HN 0.650 nan 8.230 nan 0.000 0.592 118 D N -2.775 117.657 120.400 0.053 0.000 2.570 118 D HA 0.388 5.021 4.640 -0.012 0.000 0.244 118 D C 0.870 177.207 176.300 0.062 0.000 1.178 118 D CA -0.552 53.501 54.000 0.089 0.000 0.881 118 D CB 1.406 42.285 40.800 0.130 0.000 1.453 118 D HN -0.091 nan 8.370 nan 0.000 0.447 119 G N -0.625 108.227 108.800 0.086 0.000 2.920 119 G HA2 -0.119 3.834 3.960 -0.012 0.000 0.208 119 G HA3 -0.119 3.834 3.960 -0.012 0.000 0.208 119 G C 1.016 175.939 174.900 0.037 0.000 1.159 119 G CA 0.230 45.368 45.100 0.063 0.000 0.784 119 G HN 0.449 nan 8.290 nan 0.000 0.535 120 K N 0.783 121.113 120.400 -0.117 0.000 2.168 120 K HA -0.011 4.302 4.320 -0.012 0.000 0.201 120 K C 2.746 179.290 176.600 -0.092 0.000 1.049 120 K CA 1.181 57.372 56.287 -0.159 0.000 0.974 120 K CB 0.046 32.288 32.500 -0.430 0.000 0.792 120 K HN 0.319 nan 8.250 nan 0.000 0.463 121 S N 0.041 115.685 115.700 -0.094 0.000 2.395 121 S HA -0.110 4.353 4.470 -0.012 0.000 0.225 121 S C 1.904 176.450 174.600 -0.090 0.000 1.027 121 S CA 0.364 58.521 58.200 -0.071 0.000 0.965 121 S CB -0.685 62.476 63.200 -0.065 0.000 0.812 121 S HN 0.362 nan 8.310 nan 0.000 0.482 122 F N 4.023 123.841 119.950 -0.220 0.000 2.120 122 F HA 0.012 4.531 4.527 -0.012 0.000 0.300 122 F C -1.193 174.295 175.800 -0.519 0.000 1.095 122 F CA 1.238 59.048 58.000 -0.316 0.000 1.249 122 F CB -1.060 37.789 39.000 -0.251 0.000 0.995 122 F HN 0.240 nan 8.300 nan 0.000 0.480 123 P HA -0.125 nan 4.420 nan 0.000 0.231 123 P C 1.696 178.698 177.300 -0.497 0.000 1.158 123 P CA 0.993 63.737 63.100 -0.592 0.000 0.763 123 P CB -0.130 31.543 31.700 -0.044 0.000 0.805 124 V N -0.584 119.130 119.914 -0.334 0.000 2.568 124 V HA -0.232 3.880 4.120 -0.012 0.000 0.253 124 V C 2.173 178.095 176.094 -0.287 0.000 1.072 124 V CA 1.549 63.709 62.300 -0.233 0.000 1.084 124 V CB -1.171 30.545 31.823 -0.178 0.000 0.676 124 V HN 0.176 nan 8.190 nan 0.000 0.469 125 L N -1.240 119.671 121.223 -0.520 0.000 2.456 125 L HA -0.071 4.261 4.340 -0.012 0.000 0.224 125 L C 2.073 178.839 176.870 -0.174 0.000 1.148 125 L CA 0.959 55.533 54.840 -0.443 0.000 0.825 125 L CB -0.434 41.179 42.059 -0.744 0.000 0.937 125 L HN 0.298 nan 8.230 nan 0.000 0.450 126 F N -1.433 118.480 119.950 -0.062 0.000 2.664 126 F HA 0.079 4.598 4.527 -0.013 0.000 0.296 126 F C 1.173 176.963 175.800 -0.018 0.000 1.125 126 F CA -0.602 57.387 58.000 -0.018 0.000 1.444 126 F CB -0.462 38.544 39.000 0.010 0.000 1.114 126 F HN -0.067 nan 8.300 nan 0.000 0.576 127 D N 0.894 121.361 120.400 0.113 0.000 2.393 127 D HA 0.105 4.738 4.640 -0.012 0.000 0.232 127 D C 1.133 177.453 176.300 0.034 0.000 1.192 127 D CA 0.223 54.263 54.000 0.067 0.000 0.882 127 D CB 1.337 42.154 40.800 0.028 0.000 1.038 127 D HN -0.069 nan 8.370 nan 0.000 0.499 128 V N 3.534 123.470 119.914 0.037 0.000 3.141 128 V HA -0.121 3.992 4.120 -0.012 0.000 0.265 128 V C 1.263 177.359 176.094 0.002 0.000 1.126 128 V CA 1.084 63.391 62.300 0.012 0.000 1.141 128 V CB -0.107 31.718 31.823 0.004 0.000 0.743 128 V HN 0.478 nan 8.190 nan 0.000 0.492 129 D N -0.374 120.030 120.400 0.007 0.000 2.347 129 D HA -0.008 4.624 4.640 -0.012 0.000 0.213 129 D C 1.986 178.285 176.300 -0.001 0.000 0.985 129 D CA 0.668 54.670 54.000 0.003 0.000 0.879 129 D CB 0.266 41.070 40.800 0.007 0.000 0.919 129 D HN 0.429 nan 8.370 nan 0.000 0.526 130 K N -0.204 120.194 120.400 -0.004 0.000 2.367 130 K HA 0.121 4.433 4.320 -0.012 0.000 0.198 130 K C 0.578 177.168 176.600 -0.017 0.000 1.132 130 K CA 0.191 56.471 56.287 -0.012 0.000 0.941 130 K CB 1.560 34.048 32.500 -0.020 0.000 1.052 130 K HN -0.018 nan 8.250 nan 0.000 0.507 131 V N -0.302 119.602 119.914 -0.017 0.000 2.628 131 V HA 0.416 4.529 4.120 -0.012 0.000 0.306 131 V C -0.717 175.372 176.094 -0.008 0.000 1.045 131 V CA -1.046 61.244 62.300 -0.016 0.000 0.905 131 V CB 1.936 33.741 31.823 -0.030 0.000 0.997 131 V HN 0.077 nan 8.190 nan 0.000 0.436 132 E N 2.690 122.887 120.200 -0.004 0.000 2.301 132 E HA 0.377 4.720 4.350 -0.012 0.000 0.275 132 E C -0.507 176.097 176.600 0.006 0.000 1.030 132 E CA -0.700 55.697 56.400 -0.005 0.000 0.852 132 E CB 0.983 30.681 29.700 -0.003 0.000 1.060 132 E HN 0.673 nan 8.360 nan 0.000 0.401 133 K N 4.086 124.485 120.400 -0.002 0.000 3.167 133 K HA 0.173 4.486 4.320 -0.012 0.000 0.208 133 K C -0.750 175.860 176.600 0.017 0.000 1.159 133 K CA -0.232 56.065 56.287 0.018 0.000 1.018 133 K CB 0.561 33.068 32.500 0.011 0.000 0.927 133 K HN 0.305 nan 8.250 nan 0.000 0.476 134 K N 1.592 122.004 120.400 0.021 0.000 2.240 134 K HA 0.091 4.404 4.320 -0.012 0.000 0.271 134 K C -0.653 175.981 176.600 0.056 0.000 1.018 134 K CA -0.099 56.205 56.287 0.028 0.000 0.874 134 K CB 0.651 33.156 32.500 0.008 0.000 1.098 134 K HN 0.140 nan 8.250 nan 0.000 0.458 135 D N 2.879 123.349 120.400 0.116 0.000 2.945 135 D HA -0.159 4.473 4.640 -0.012 0.000 0.225 135 D C 0.049 176.431 176.300 0.136 0.000 1.158 135 D CA 1.279 55.370 54.000 0.151 0.000 0.805 135 D CB -0.917 39.893 40.800 0.017 0.000 1.098 135 D HN 0.473 nan 8.370 nan 0.000 0.426 136 L N -4.230 117.076 121.223 0.137 0.000 3.229 136 L HA 0.403 4.735 4.340 -0.012 0.000 0.286 136 L C 1.316 178.223 176.870 0.060 0.000 1.239 136 L CA -0.543 54.311 54.840 0.023 0.000 1.035 136 L CB -0.749 41.312 42.059 0.005 0.000 1.408 136 L HN -0.106 nan 8.230 nan 0.000 0.593 137 F N 2.325 122.229 119.950 -0.077 0.000 2.154 137 F HA -0.180 4.339 4.527 -0.013 0.000 0.301 137 F C 2.050 177.817 175.800 -0.056 0.000 1.087 137 F CA 2.269 60.169 58.000 -0.166 0.000 1.274 137 F CB -0.065 38.543 39.000 -0.654 0.000 1.009 137 F HN 0.377 nan 8.300 nan 0.000 0.485 138 T N -2.372 112.102 114.554 -0.135 0.000 3.105 138 T HA 0.598 4.941 4.350 -0.012 0.000 0.253 138 T C 0.956 175.447 174.700 -0.348 0.000 1.047 138 T CA 0.280 62.228 62.100 -0.253 0.000 0.944 138 T CB -0.140 68.527 68.868 -0.335 0.000 1.016 138 T HN 0.700 nan 8.240 nan 0.000 0.544 139 G N 2.045 110.516 108.800 -0.548 0.000 2.594 139 G HA2 -0.205 3.747 3.960 -0.012 0.000 0.217 139 G HA3 -0.205 3.747 3.960 -0.012 0.000 0.217 139 G C 0.781 175.249 174.900 -0.721 0.000 1.163 139 G CA 0.412 44.748 45.100 -1.274 0.000 1.074 139 G HN 0.862 nan 8.290 nan 0.000 0.589 140 T N -0.837 113.454 114.554 -0.438 0.000 3.129 140 T HA 0.483 4.826 4.350 -0.012 0.000 0.251 140 T C 0.603 175.311 174.700 0.014 0.000 1.117 140 T CA 1.592 63.601 62.100 -0.151 0.000 1.034 140 T CB -0.426 68.405 68.868 -0.061 0.000 0.968 140 T HN 1.657 nan 8.240 nan 0.000 0.526 141 Y N -0.683 119.539 120.300 -0.129 0.000 2.634 141 Y HA 0.780 5.323 4.550 -0.012 0.000 0.340 141 Y C -0.871 175.011 175.900 -0.030 0.000 1.058 141 Y CA -2.227 55.834 58.100 -0.066 0.000 1.081 141 Y CB 1.779 40.209 38.460 -0.051 0.000 1.295 141 Y HN 0.022 nan 8.280 nan 0.000 0.487 142 M N 3.645 123.117 119.600 -0.213 0.000 2.259 142 M HA 0.566 5.039 4.480 -0.012 0.000 0.304 142 M C -2.975 173.254 176.300 -0.118 0.000 1.019 142 M CA -1.962 53.152 55.300 -0.310 0.000 0.922 142 M CB 2.129 34.581 32.600 -0.247 0.000 1.600 142 M HN 0.563 nan 8.290 nan 0.000 0.433 143 P HA 0.041 nan 4.420 nan 0.000 0.267 143 P C -0.855 176.443 177.300 -0.004 0.000 1.200 143 P CA 0.001 63.162 63.100 0.101 0.000 0.772 143 P CB 0.666 32.457 31.700 0.151 0.000 0.855 144 S N 1.076 116.816 115.700 0.067 0.000 2.558 144 S HA -0.012 4.451 4.470 -0.012 0.000 0.293 144 S C 1.505 176.088 174.600 -0.029 0.000 1.292 144 S CA 0.418 58.628 58.200 0.018 0.000 1.063 144 S CB -0.254 62.984 63.200 0.063 0.000 0.831 144 S HN 0.642 nan 8.310 nan 0.000 0.499 145 T N 1.723 116.225 114.554 -0.087 0.000 3.098 145 T HA 0.006 4.349 4.350 -0.012 0.000 0.266 145 T C 1.142 175.788 174.700 -0.090 0.000 1.145 145 T CA 1.060 63.096 62.100 -0.106 0.000 1.092 145 T CB -0.378 68.403 68.868 -0.145 0.000 0.908 145 T HN 0.797 nan 8.240 nan 0.000 0.526 146 E N 0.749 120.914 120.200 -0.059 0.000 2.333 146 E HA 0.034 4.377 4.350 -0.012 0.000 0.198 146 E C 1.711 178.266 176.600 -0.076 0.000 1.007 146 E CA 0.614 56.974 56.400 -0.067 0.000 0.845 146 E CB -0.284 29.403 29.700 -0.021 0.000 0.766 146 E HN 0.557 nan 8.360 nan 0.000 0.507 147 L N 0.278 121.509 121.223 0.013 0.000 2.478 147 L HA -0.013 4.319 4.340 -0.012 0.000 0.223 147 L C 1.331 178.227 176.870 0.042 0.000 1.140 147 L CA 0.857 55.771 54.840 0.123 0.000 0.842 147 L CB 0.137 42.371 42.059 0.291 0.000 0.953 147 L HN 0.115 nan 8.230 nan 0.000 0.452 148 T N -4.270 110.259 114.554 -0.041 0.000 3.697 148 T HA 0.418 4.761 4.350 -0.012 0.000 0.260 148 T C 0.956 175.544 174.700 -0.188 0.000 0.998 148 T CA 0.042 62.179 62.100 0.063 0.000 1.128 148 T CB 0.652 69.690 68.868 0.284 0.000 1.082 148 T HN 0.257 nan 8.240 nan 0.000 0.541 149 G N 0.594 109.143 108.800 -0.417 0.000 2.187 149 G HA2 0.058 4.010 3.960 -0.012 0.000 0.261 149 G HA3 0.058 4.010 3.960 -0.012 0.000 0.261 149 G C 1.215 175.896 174.900 -0.365 0.000 1.000 149 G CA 0.545 45.309 45.100 -0.560 0.000 0.718 149 G HN 2.070 nan 8.290 nan 0.000 0.519 150 G N -2.647 105.983 108.800 -0.283 0.000 2.159 150 G HA2 -0.250 3.702 3.960 -0.012 0.000 0.256 150 G HA3 -0.250 3.702 3.960 -0.012 0.000 0.256 150 G C 0.230 174.885 174.900 -0.407 0.000 0.977 150 G CA 0.776 45.685 45.100 -0.319 0.000 0.652 150 G HN 1.265 nan 8.290 nan 0.000 0.531 151 Y N 0.254 120.436 120.300 -0.197 0.000 2.361 151 Y HA 0.626 5.169 4.550 -0.012 0.000 0.332 151 Y C 1.249 177.068 175.900 -0.135 0.000 1.101 151 Y CA -0.893 57.126 58.100 -0.136 0.000 1.137 151 Y CB 0.968 39.364 38.460 -0.107 0.000 1.207 151 Y HN 0.040 nan 8.280 nan 0.000 0.463 152 R N 3.288 123.809 120.500 0.036 0.000 2.291 152 R HA 0.212 4.544 4.340 -0.012 0.000 0.333 152 R C -0.556 175.756 176.300 0.019 0.000 1.082 152 R CA -0.329 55.749 56.100 -0.037 0.000 0.948 152 R CB 0.019 30.291 30.300 -0.047 0.000 1.009 152 R HN 0.458 nan 8.270 nan 0.000 0.460 153 I N 3.345 123.902 120.570 -0.021 0.000 2.882 153 I HA -0.147 4.016 4.170 -0.012 0.000 0.286 153 I C 1.894 177.899 176.117 -0.187 0.000 1.139 153 I CA 0.016 61.227 61.300 -0.149 0.000 1.379 153 I CB 0.411 38.122 38.000 -0.481 0.000 1.410 153 I HN 0.576 nan 8.210 nan 0.000 0.594 154 L N 4.310 125.391 121.223 -0.236 0.000 2.034 154 L HA -0.270 4.062 4.340 -0.012 0.000 0.217 154 L C 2.379 179.084 176.870 -0.276 0.000 1.077 154 L CA 2.041 56.758 54.840 -0.205 0.000 0.769 154 L CB -0.720 41.207 42.059 -0.221 0.000 0.890 154 L HN 0.721 nan 8.230 nan 0.000 0.435 155 S N -1.633 113.711 115.700 -0.593 0.000 2.440 155 S HA -0.184 4.278 4.470 -0.012 0.000 0.238 155 S C 1.472 175.610 174.600 -0.770 0.000 1.010 155 S CA 1.494 59.136 58.200 -0.929 0.000 0.972 155 S CB -0.497 61.506 63.200 -1.995 0.000 0.774 155 S HN 0.634 nan 8.310 nan 0.000 0.501 156 Y N 0.638 120.721 120.300 -0.362 0.000 2.457 156 Y HA 0.372 4.915 4.550 -0.011 0.000 0.263 156 Y C 0.501 176.342 175.900 -0.098 0.000 1.164 156 Y CA -0.267 57.730 58.100 -0.172 0.000 1.274 156 Y CB -0.048 38.306 38.460 -0.176 0.000 1.097 156 Y HN 0.098 nan 8.280 nan 0.000 0.523 157 L N 0.863 122.103 121.223 0.027 0.000 2.305 157 L HA 0.219 4.551 4.340 -0.012 0.000 0.281 157 L C -0.172 176.675 176.870 -0.038 0.000 1.085 157 L CA -0.569 54.291 54.840 0.033 0.000 0.813 157 L CB 0.827 42.932 42.059 0.076 0.000 1.157 157 L HN 0.030 nan 8.230 nan 0.000 0.436 158 D N 3.793 124.151 120.400 -0.069 0.000 2.372 158 D HA 0.120 4.753 4.640 -0.012 0.000 0.243 158 D C -1.687 174.433 176.300 -0.300 0.000 1.121 158 D CA -1.261 52.648 54.000 -0.152 0.000 0.898 158 D CB 1.414 42.167 40.800 -0.078 0.000 1.202 158 D HN 0.232 nan 8.370 nan 0.000 0.428 159 P HA -0.118 nan 4.420 nan 0.000 0.223 159 P C 0.795 178.008 177.300 -0.146 0.000 1.144 159 P CA 0.884 63.668 63.100 -0.526 0.000 0.783 159 P CB 0.023 31.509 31.700 -0.356 0.000 0.771 160 S N -1.788 113.853 115.700 -0.099 0.000 2.555 160 S HA -0.042 4.420 4.470 -0.012 0.000 0.230 160 S C 0.641 175.234 174.600 -0.012 0.000 0.978 160 S CA 0.228 58.406 58.200 -0.036 0.000 0.934 160 S CB -0.802 62.380 63.200 -0.030 0.000 0.766 160 S HN 0.215 nan 8.310 nan 0.000 0.533 161 E N 2.203 122.399 120.200 -0.008 0.000 2.167 161 E HA 0.222 4.565 4.350 -0.012 0.000 0.284 161 E C -1.970 174.663 176.600 0.055 0.000 1.016 161 E CA -2.449 53.965 56.400 0.023 0.000 0.817 161 E CB 1.125 30.840 29.700 0.026 0.000 1.080 161 E HN 0.139 nan 8.360 nan 0.000 0.397 162 P HA -0.206 nan 4.420 nan 0.000 0.216 162 P C 0.784 178.105 177.300 0.036 0.000 1.150 162 P CA 1.350 64.472 63.100 0.038 0.000 0.843 162 P CB 0.249 31.962 31.700 0.022 0.000 0.787 163 K N -1.713 118.706 120.400 0.033 0.000 2.362 163 K HA -0.171 4.141 4.320 -0.012 0.000 0.200 163 K C 2.194 178.794 176.600 0.001 0.000 1.046 163 K CA 0.595 56.888 56.287 0.010 0.000 0.952 163 K CB -0.502 32.005 32.500 0.013 0.000 0.753 163 K HN 0.345 nan 8.250 nan 0.000 0.466 164 H N 1.542 120.584 119.070 -0.046 0.000 2.290 164 H HA -0.179 4.369 4.556 -0.013 0.000 0.298 164 H C 1.949 177.231 175.328 -0.076 0.000 1.087 164 H CA 2.015 58.023 56.048 -0.066 0.000 1.291 164 H CB 0.279 30.011 29.762 -0.050 0.000 1.369 164 H HN 0.327 nan 8.280 nan 0.000 0.492 165 E N 0.641 120.830 120.200 -0.018 0.000 2.058 165 E HA -0.174 4.168 4.350 -0.012 0.000 0.194 165 E C 2.332 178.856 176.600 -0.128 0.000 0.997 165 E CA 1.251 57.612 56.400 -0.065 0.000 0.801 165 E CB 0.073 29.793 29.700 0.034 0.000 0.746 165 E HN 0.447 nan 8.360 nan 0.000 0.450 166 K N 0.158 120.504 120.400 -0.091 0.000 2.002 166 K HA -0.138 4.175 4.320 -0.012 0.000 0.209 166 K C 2.348 178.861 176.600 -0.145 0.000 1.048 166 K CA 1.542 57.773 56.287 -0.093 0.000 0.930 166 K CB -0.188 32.274 32.500 -0.063 0.000 0.714 166 K HN 0.213 nan 8.250 nan 0.000 0.438 167 L N 0.944 122.061 121.223 -0.177 0.000 2.093 167 L HA -0.156 4.177 4.340 -0.012 0.000 0.208 167 L C 2.581 179.271 176.870 -0.300 0.000 1.085 167 L CA 1.148 55.866 54.840 -0.203 0.000 0.755 167 L CB -0.270 41.678 42.059 -0.184 0.000 0.904 167 L HN 0.155 nan 8.230 nan 0.000 0.435 168 K N 0.476 120.611 120.400 -0.442 0.000 2.097 168 K HA -0.154 4.159 4.320 -0.012 0.000 0.205 168 K C 1.794 177.941 176.600 -0.755 0.000 1.050 168 K CA 1.467 57.351 56.287 -0.671 0.000 0.938 168 K CB -0.009 32.004 32.500 -0.812 0.000 0.718 168 K HN 0.341 nan 8.250 nan 0.000 0.442 169 N N 0.467 118.933 118.700 -0.389 0.000 2.104 169 N HA -0.192 4.540 4.740 -0.012 0.000 0.190 169 N C 1.697 177.179 175.510 -0.046 0.000 1.024 169 N CA 0.883 53.868 53.050 -0.109 0.000 0.853 169 N CB -0.069 38.414 38.487 -0.007 0.000 1.008 169 N HN 0.056 nan 8.380 nan 0.000 0.424 170 L N 1.317 122.474 121.223 -0.109 0.000 2.013 170 L HA -0.150 4.183 4.340 -0.012 0.000 0.212 170 L C 1.760 178.624 176.870 -0.010 0.000 1.073 170 L CA 1.558 56.369 54.840 -0.049 0.000 0.753 170 L CB -0.444 41.562 42.059 -0.088 0.000 0.890 170 L HN 0.229 nan 8.230 nan 0.000 0.432 171 L N -2.074 119.064 121.223 -0.143 0.000 2.093 171 L HA -0.179 4.154 4.340 -0.012 0.000 0.208 171 L C 2.462 179.316 176.870 -0.027 0.000 1.085 171 L CA 0.719 55.470 54.840 -0.149 0.000 0.755 171 L CB -0.673 41.251 42.059 -0.225 0.000 0.904 171 L HN 0.197 nan 8.230 nan 0.000 0.435 172 F N -0.186 119.750 119.950 -0.024 0.000 2.126 172 F HA -0.271 4.249 4.527 -0.012 0.000 0.299 172 F C 2.418 178.222 175.800 0.007 0.000 1.096 172 F CA 1.101 59.098 58.000 -0.005 0.000 1.255 172 F CB -1.183 37.828 39.000 0.019 0.000 0.997 172 F HN 0.004 nan 8.300 nan 0.000 0.479 173 F N 0.271 120.285 119.950 0.107 0.000 2.146 173 F HA -0.151 4.369 4.527 -0.013 0.000 0.298 173 F C 2.275 178.050 175.800 -0.042 0.000 1.096 173 F CA 1.002 59.019 58.000 0.027 0.000 1.275 173 F CB -0.566 38.436 39.000 0.005 0.000 1.008 173 F HN -0.052 nan 8.300 nan 0.000 0.480 174 L N 0.564 121.778 121.223 -0.015 0.000 2.013 174 L HA -0.222 4.110 4.340 -0.012 0.000 0.212 174 L C 2.066 178.690 176.870 -0.410 0.000 1.073 174 L CA 1.976 56.663 54.840 -0.256 0.000 0.753 174 L CB -0.954 40.904 42.059 -0.335 0.000 0.890 174 L HN 0.268 nan 8.230 nan 0.000 0.432 175 L N -0.480 120.562 121.223 -0.303 0.000 2.027 175 L HA -0.215 4.117 4.340 -0.012 0.000 0.206 175 L C 2.715 179.536 176.870 -0.082 0.000 1.074 175 L CA 1.837 56.562 54.840 -0.192 0.000 0.745 175 L CB -0.709 41.325 42.059 -0.041 0.000 0.898 175 L HN 0.346 nan 8.230 nan 0.000 0.433 176 K N 0.331 120.661 120.400 -0.117 0.000 2.057 176 K HA -0.186 4.126 4.320 -0.012 0.000 0.207 176 K C 2.238 178.713 176.600 -0.209 0.000 1.049 176 K CA 1.779 57.992 56.287 -0.123 0.000 0.931 176 K CB -0.057 32.372 32.500 -0.118 0.000 0.714 176 K HN 0.350 nan 8.250 nan 0.000 0.440 177 S N -0.529 114.914 115.700 -0.429 0.000 2.515 177 S HA 0.001 4.463 4.470 -0.012 0.000 0.231 177 S C 1.406 175.895 174.600 -0.186 0.000 0.987 177 S CA 0.978 58.926 58.200 -0.420 0.000 0.936 177 S CB 0.197 62.932 63.200 -0.775 0.000 0.766 177 S HN 0.191 nan 8.310 nan 0.000 0.528 178 S N 1.731 117.366 115.700 -0.109 0.000 2.577 178 S HA 0.166 4.629 4.470 -0.012 0.000 0.219 178 S C 1.742 176.417 174.600 0.125 0.000 0.962 178 S CA -0.224 57.995 58.200 0.032 0.000 0.921 178 S CB -0.017 63.251 63.200 0.114 0.000 0.789 178 S HN 0.779 nan 8.310 nan 0.000 0.497 179 R N 2.252 122.801 120.500 0.082 0.000 2.096 179 R HA 0.002 4.335 4.340 -0.012 0.000 0.235 179 R C 0.949 177.327 176.300 0.131 0.000 1.127 179 R CA 1.845 58.022 56.100 0.129 0.000 0.968 179 R CB -0.619 29.721 30.300 0.066 0.000 0.861 179 R HN 0.342 nan 8.270 nan 0.000 0.440 180 N N -0.250 118.498 118.700 0.081 0.000 2.398 180 N HA 0.079 4.811 4.740 -0.012 0.000 0.188 180 N C 1.220 176.800 175.510 0.117 0.000 1.122 180 N CA -0.000 53.089 53.050 0.065 0.000 0.866 180 N CB 0.310 38.812 38.487 0.025 0.000 0.970 180 N HN 0.263 nan 8.380 nan 0.000 0.462 181 R N -0.091 120.505 120.500 0.159 0.000 2.254 181 R HA 0.254 4.586 4.340 -0.012 0.000 0.193 181 R C 1.566 178.045 176.300 0.298 0.000 0.929 181 R CA 0.089 56.301 56.100 0.186 0.000 1.038 181 R CB 0.236 30.615 30.300 0.132 0.000 1.009 181 R HN 0.206 nan 8.270 nan 0.000 0.512 182 I N 0.399 121.197 120.570 0.380 0.000 2.179 182 I HA -0.283 3.880 4.170 -0.012 0.000 0.242 182 I C 1.657 178.087 176.117 0.521 0.000 1.088 182 I CA 1.576 63.188 61.300 0.519 0.000 1.357 182 I CB -0.223 38.079 38.000 0.503 0.000 1.051 182 I HN 0.003 nan 8.210 nan 0.000 0.409 183 F N 1.210 121.279 119.950 0.198 0.000 2.051 183 F HA -0.115 4.405 4.527 -0.012 0.000 0.296 183 F C -0.181 175.739 175.800 0.200 0.000 1.122 183 F CA 1.317 59.406 58.000 0.150 0.000 1.201 183 F CB -2.492 36.554 39.000 0.076 0.000 0.978 183 F HN 0.097 nan 8.300 nan 0.000 0.472 184 P HA -0.131 nan 4.420 nan 0.000 0.218 184 P C 1.231 178.692 177.300 0.268 0.000 1.149 184 P CA 1.518 64.776 63.100 0.263 0.000 0.817 184 P CB 0.007 31.823 31.700 0.193 0.000 0.785 185 E N -0.796 119.604 120.200 0.334 0.000 2.072 185 E HA -0.100 4.242 4.350 -0.012 0.000 0.190 185 E C 1.972 178.846 176.600 0.456 0.000 0.982 185 E CA 0.597 57.217 56.400 0.367 0.000 0.803 185 E CB -1.127 28.790 29.700 0.363 0.000 0.755 185 E HN 0.262 nan 8.360 nan 0.000 0.453 186 F N 2.413 122.551 119.950 0.313 0.000 2.069 186 F HA -0.262 4.258 4.527 -0.012 0.000 0.298 186 F C 2.646 178.501 175.800 0.092 0.000 1.113 186 F CA 1.822 59.776 58.000 -0.076 0.000 1.214 186 F CB -0.016 38.717 39.000 -0.444 0.000 0.978 186 F HN -0.005 nan 8.300 nan 0.000 0.474 187 Q N 0.918 120.913 119.800 0.326 0.000 2.014 187 Q HA -0.263 4.069 4.340 -0.012 0.000 0.207 187 Q C 2.332 178.425 176.000 0.154 0.000 0.993 187 Q CA 2.203 58.148 55.803 0.237 0.000 0.850 187 Q CB -0.834 28.022 28.738 0.196 0.000 0.916 187 Q HN 0.509 nan 8.270 nan 0.000 0.417 188 A N 0.207 123.111 122.820 0.139 0.000 1.877 188 A HA -0.186 4.127 4.320 -0.012 0.000 0.216 188 A C 2.319 179.925 177.584 0.036 0.000 1.186 188 A CA 2.802 54.892 52.037 0.089 0.000 0.620 188 A CB -1.179 17.878 19.000 0.096 0.000 0.822 188 A HN 0.696 nan 8.150 nan 0.000 0.443 189 T N -3.479 111.086 114.554 0.019 0.000 2.737 189 T HA -0.162 4.181 4.350 -0.012 0.000 0.265 189 T C 1.795 176.309 174.700 -0.311 0.000 1.038 189 T CA 1.554 63.581 62.100 -0.121 0.000 1.144 189 T CB -0.626 68.184 68.868 -0.097 0.000 0.866 189 T HN 0.404 nan 8.240 nan 0.000 0.434 190 Y N 1.386 121.512 120.300 -0.289 0.000 2.373 190 Y HA 0.120 4.662 4.550 -0.012 0.000 0.293 190 Y C 3.254 179.136 175.900 -0.031 0.000 1.129 190 Y CA 0.753 58.692 58.100 -0.267 0.000 1.226 190 Y CB -0.549 37.655 38.460 -0.426 0.000 1.000 190 Y HN 0.272 nan 8.280 nan 0.000 0.549 191 S N -0.074 115.695 115.700 0.116 0.000 2.368 191 S HA -0.203 4.259 4.470 -0.012 0.000 0.225 191 S C 1.913 176.547 174.600 0.056 0.000 1.030 191 S CA 1.539 59.816 58.200 0.127 0.000 0.999 191 S CB -0.174 63.076 63.200 0.083 0.000 0.844 191 S HN 0.536 nan 8.310 nan 0.000 0.459 192 E N 0.335 120.520 120.200 -0.025 0.000 2.077 192 E HA -0.160 4.183 4.350 -0.012 0.000 0.193 192 E C 2.074 178.610 176.600 -0.106 0.000 0.989 192 E CA 1.241 57.607 56.400 -0.057 0.000 0.800 192 E CB -0.299 29.352 29.700 -0.081 0.000 0.746 192 E HN 0.406 nan 8.360 nan 0.000 0.452 193 L N 0.496 121.584 121.223 -0.225 0.000 1.989 193 L HA -0.189 4.144 4.340 -0.012 0.000 0.211 193 L C 2.019 178.729 176.870 -0.268 0.000 1.071 193 L CA 1.783 56.417 54.840 -0.344 0.000 0.749 193 L CB -0.607 41.085 42.059 -0.611 0.000 0.890 193 L HN -0.013 nan 8.230 nan 0.000 0.431 194 F N 0.302 120.268 119.950 0.027 0.000 2.171 194 F HA -0.170 4.350 4.527 -0.012 0.000 0.300 194 F C 2.282 178.100 175.800 0.031 0.000 1.090 194 F CA 1.347 59.377 58.000 0.050 0.000 1.293 194 F CB -1.015 38.041 39.000 0.094 0.000 1.013 194 F HN 0.194 nan 8.300 nan 0.000 0.486 195 D N -0.220 120.267 120.400 0.145 0.000 2.116 195 D HA -0.165 4.467 4.640 -0.012 0.000 0.193 195 D C 2.416 178.742 176.300 0.044 0.000 0.998 195 D CA 1.776 55.822 54.000 0.077 0.000 0.836 195 D CB -0.634 40.188 40.800 0.037 0.000 0.951 195 D HN 0.117 nan 8.370 nan 0.000 0.449 196 S N -0.083 115.620 115.700 0.004 0.000 2.382 196 S HA -0.044 4.418 4.470 -0.012 0.000 0.228 196 S C 2.151 176.757 174.600 0.010 0.000 1.027 196 S CA 0.451 58.644 58.200 -0.012 0.000 0.991 196 S CB -0.125 63.042 63.200 -0.055 0.000 0.823 196 S HN 0.243 nan 8.310 nan 0.000 0.469 197 L N 1.054 122.294 121.223 0.027 0.000 2.109 197 L HA -0.079 4.253 4.340 -0.012 0.000 0.207 197 L C 2.511 179.410 176.870 0.049 0.000 1.086 197 L CA 1.123 56.001 54.840 0.062 0.000 0.760 197 L CB -0.550 41.569 42.059 0.099 0.000 0.910 197 L HN 0.317 nan 8.230 nan 0.000 0.437 198 E N 0.390 120.624 120.200 0.058 0.000 2.031 198 E HA -0.284 4.059 4.350 -0.012 0.000 0.193 198 E C 2.131 178.752 176.600 0.035 0.000 0.994 198 E CA 1.361 57.788 56.400 0.044 0.000 0.800 198 E CB -0.041 29.706 29.700 0.077 0.000 0.752 198 E HN 0.300 nan 8.360 nan 0.000 0.447 199 K N 1.163 121.584 120.400 0.034 0.000 2.034 199 K HA -0.292 4.021 4.320 -0.012 0.000 0.214 199 K C 2.169 178.785 176.600 0.025 0.000 1.051 199 K CA 1.989 58.291 56.287 0.025 0.000 0.931 199 K CB -0.063 32.447 32.500 0.017 0.000 0.715 199 K HN 0.040 nan 8.250 nan 0.000 0.446 200 E N 0.424 120.642 120.200 0.030 0.000 2.077 200 E HA -0.184 4.159 4.350 -0.012 0.000 0.193 200 E C 2.171 178.796 176.600 0.042 0.000 0.989 200 E CA 0.858 57.279 56.400 0.035 0.000 0.800 200 E CB -0.043 29.682 29.700 0.042 0.000 0.746 200 E HN 0.365 nan 8.360 nan 0.000 0.452 201 L N 0.811 122.062 121.223 0.047 0.000 2.042 201 L HA -0.205 4.128 4.340 -0.012 0.000 0.210 201 L C 2.693 179.583 176.870 0.034 0.000 1.076 201 L CA 1.767 56.635 54.840 0.046 0.000 0.749 201 L CB -0.446 41.633 42.059 0.033 0.000 0.893 201 L HN 0.300 nan 8.230 nan 0.000 0.432 202 S N -0.439 115.277 115.700 0.028 0.000 2.399 202 S HA -0.221 4.242 4.470 -0.012 0.000 0.231 202 S C 1.837 176.451 174.600 0.023 0.000 1.022 202 S CA 1.287 59.501 58.200 0.024 0.000 0.983 202 S CB -0.518 62.695 63.200 0.021 0.000 0.803 202 S HN 0.376 nan 8.310 nan 0.000 0.480 203 L N 0.674 121.910 121.223 0.023 0.000 2.127 203 L HA 0.327 4.659 4.340 -0.012 0.000 0.203 203 L C 1.999 178.883 176.870 0.023 0.000 1.080 203 L CA 1.650 56.502 54.840 0.021 0.000 0.768 203 L CB -0.347 41.724 42.059 0.019 0.000 0.924 203 L HN 0.170 nan 8.230 nan 0.000 0.444 204 K N -1.482 118.935 120.400 0.028 0.000 2.380 204 K HA 0.358 4.670 4.320 -0.012 0.000 0.198 204 K C 1.102 177.723 176.600 0.034 0.000 1.070 204 K CA 0.558 56.863 56.287 0.030 0.000 1.040 204 K CB 0.647 33.167 32.500 0.033 0.000 0.903 204 K HN 0.387 nan 8.250 nan 0.000 0.549 205 G N 3.085 111.907 108.800 0.037 0.000 2.184 205 G HA2 -0.337 3.616 3.960 -0.012 0.000 0.264 205 G HA3 -0.337 3.616 3.960 -0.012 0.000 0.264 205 G C -0.075 174.858 174.900 0.055 0.000 0.975 205 G CA 1.283 46.408 45.100 0.042 0.000 0.642 205 G HN 0.405 nan 8.290 nan 0.000 0.536 206 K N -1.701 118.736 120.400 0.062 0.000 2.575 206 K HA 0.797 5.109 4.320 -0.012 0.000 0.279 206 K C -1.032 175.626 176.600 0.097 0.000 0.969 206 K CA -0.519 55.819 56.287 0.085 0.000 0.868 206 K CB 1.595 34.139 32.500 0.072 0.000 1.457 206 K HN 1.298 nan 8.250 nan 0.000 0.426 207 A N 1.681 124.588 122.820 0.145 0.000 2.335 207 A HA 0.315 4.628 4.320 -0.012 0.000 0.304 207 A C -1.342 176.353 177.584 0.185 0.000 1.118 207 A CA -0.645 51.488 52.037 0.161 0.000 0.757 207 A CB 1.263 20.379 19.000 0.193 0.000 1.188 207 A HN 0.756 nan 8.150 nan 0.000 0.460 208 D N 2.541 123.012 120.400 0.119 0.000 2.346 208 D HA 0.064 4.696 4.640 -0.012 0.000 0.260 208 D C 0.706 177.087 176.300 0.134 0.000 1.252 208 D CA -0.105 53.954 54.000 0.099 0.000 0.895 208 D CB 0.008 40.838 40.800 0.050 0.000 1.097 208 D HN 0.406 nan 8.370 nan 0.000 0.489 209 F N 3.947 123.906 119.950 0.016 0.000 2.060 209 F HA 0.025 4.545 4.527 -0.012 0.000 0.295 209 F C 2.143 177.955 175.800 0.019 0.000 1.120 209 F CA 2.057 60.086 58.000 0.048 0.000 1.205 209 F CB -0.504 38.484 39.000 -0.020 0.000 0.986 209 F HN 0.437 nan 8.300 nan 0.000 0.470 210 G N -0.382 108.376 108.800 -0.069 0.000 2.442 210 G HA2 -0.248 3.705 3.960 -0.012 0.000 0.219 210 G HA3 -0.248 3.705 3.960 -0.012 0.000 0.219 210 G C 1.897 176.688 174.900 -0.182 0.000 1.141 210 G CA 0.728 45.722 45.100 -0.177 0.000 0.763 210 G HN 0.667 nan 8.290 nan 0.000 0.554 211 G N -0.143 108.596 108.800 -0.102 0.000 2.470 211 G HA2 -0.021 3.932 3.960 -0.012 0.000 0.220 211 G HA3 -0.021 3.932 3.960 -0.012 0.000 0.220 211 G C 1.897 176.735 174.900 -0.103 0.000 1.121 211 G CA 1.444 46.502 45.100 -0.070 0.000 0.766 211 G HN 0.462 nan 8.290 nan 0.000 0.553 212 S N -0.194 115.399 115.700 -0.179 0.000 2.527 212 S HA 0.015 4.477 4.470 -0.012 0.000 0.227 212 S C 2.570 176.993 174.600 -0.295 0.000 1.059 212 S CA 0.683 58.764 58.200 -0.198 0.000 0.919 212 S CB 0.205 63.295 63.200 -0.184 0.000 0.805 212 S HN 0.549 nan 8.310 nan 0.000 0.500 213 S N 2.056 117.460 115.700 -0.493 0.000 2.447 213 S HA -0.100 4.363 4.470 -0.012 0.000 0.233 213 S C 1.167 175.571 174.600 -0.327 0.000 1.006 213 S CA 1.007 58.848 58.200 -0.598 0.000 0.957 213 S CB -0.403 62.052 63.200 -1.243 0.000 0.773 213 S HN 0.258 nan 8.310 nan 0.000 0.507 214 D N 2.303 122.582 120.400 -0.203 0.000 2.117 214 D HA 0.019 4.652 4.640 -0.012 0.000 0.197 214 D C 2.203 178.682 176.300 0.298 0.000 0.987 214 D CA 1.450 55.475 54.000 0.043 0.000 0.829 214 D CB -1.046 39.844 40.800 0.149 0.000 0.961 214 D HN 0.545 nan 8.370 nan 0.000 0.460 215 G N -0.002 108.861 108.800 0.105 0.000 2.418 215 G HA2 -0.249 3.704 3.960 -0.012 0.000 0.217 215 G HA3 -0.249 3.704 3.960 -0.012 0.000 0.217 215 G C 1.706 176.638 174.900 0.053 0.000 1.158 215 G CA 1.519 46.667 45.100 0.080 0.000 0.771 215 G HN 0.231 nan 8.290 nan 0.000 0.545 216 T N 1.702 116.187 114.554 -0.115 0.000 2.684 216 T HA -0.028 4.315 4.350 -0.012 0.000 0.267 216 T C 2.812 177.434 174.700 -0.129 0.000 1.036 216 T CA 1.639 63.565 62.100 -0.289 0.000 1.148 216 T CB -0.398 68.065 68.868 -0.676 0.000 0.863 216 T HN 0.378 nan 8.240 nan 0.000 0.436 217 A N 0.780 123.618 122.820 0.030 0.000 1.902 217 A HA -0.007 4.305 4.320 -0.012 0.000 0.217 217 A C 2.032 179.862 177.584 0.410 0.000 1.181 217 A CA 1.290 53.489 52.037 0.270 0.000 0.623 217 A CB -0.932 18.137 19.000 0.114 0.000 0.818 217 A HN 0.478 nan 8.150 nan 0.000 0.443 218 F N 1.422 121.575 119.950 0.340 0.000 2.146 218 F HA -0.156 4.364 4.527 -0.012 0.000 0.298 218 F C 2.048 177.862 175.800 0.024 0.000 1.096 218 F CA 1.822 59.912 58.000 0.149 0.000 1.275 218 F CB -0.196 38.730 39.000 -0.124 0.000 1.008 218 F HN 0.205 nan 8.300 nan 0.000 0.480 219 N N 0.364 119.123 118.700 0.098 0.000 2.069 219 N HA -0.247 4.485 4.740 -0.012 0.000 0.191 219 N C 1.863 177.352 175.510 -0.035 0.000 1.031 219 N CA 1.687 54.735 53.050 -0.002 0.000 0.852 219 N CB -1.162 37.341 38.487 0.026 0.000 1.018 219 N HN 0.415 nan 8.380 nan 0.000 0.423 220 F N 1.984 121.881 119.950 -0.088 0.000 2.069 220 F HA -0.116 4.404 4.527 -0.012 0.000 0.298 220 F C 2.047 177.776 175.800 -0.119 0.000 1.113 220 F CA 1.229 59.208 58.000 -0.036 0.000 1.214 220 F CB -0.665 38.392 39.000 0.096 0.000 0.978 220 F HN -0.056 nan 8.300 nan 0.000 0.474 221 L N 0.199 121.025 121.223 -0.662 0.000 2.046 221 L HA -0.199 4.134 4.340 -0.012 0.000 0.208 221 L C 2.882 179.320 176.870 -0.720 0.000 1.077 221 L CA 1.291 55.528 54.840 -1.006 0.000 0.747 221 L CB -1.402 40.264 42.059 -0.655 0.000 0.896 221 L HN 0.301 nan 8.230 nan 0.000 0.432 222 A N 0.271 122.786 122.820 -0.508 0.000 1.908 222 A HA -0.225 4.088 4.320 -0.012 0.000 0.218 222 A C 2.393 179.948 177.584 -0.050 0.000 1.181 222 A CA 1.766 53.712 52.037 -0.151 0.000 0.627 222 A CB -0.461 18.429 19.000 -0.183 0.000 0.818 222 A HN 0.345 nan 8.150 nan 0.000 0.445 223 R N -0.724 119.700 120.500 -0.126 0.000 2.062 223 R HA 0.061 4.394 4.340 -0.012 0.000 0.229 223 R C 2.533 178.787 176.300 -0.077 0.000 1.128 223 R CA 1.138 57.210 56.100 -0.046 0.000 0.960 223 R CB -0.431 29.875 30.300 0.010 0.000 0.855 223 R HN 0.489 nan 8.270 nan 0.000 0.432 224 A N 0.739 123.417 122.820 -0.237 0.000 1.873 224 A HA -0.112 4.200 4.320 -0.012 0.000 0.215 224 A C 1.772 179.315 177.584 -0.068 0.000 1.186 224 A CA 1.155 53.084 52.037 -0.180 0.000 0.616 224 A CB -0.414 18.325 19.000 -0.434 0.000 0.823 224 A HN 0.158 nan 8.150 nan 0.000 0.442 225 F N -2.110 117.578 119.950 -0.436 0.000 2.234 225 F HA 0.070 4.590 4.527 -0.013 0.000 0.296 225 F C 1.380 176.728 175.800 -0.753 0.000 1.089 225 F CA 0.467 58.028 58.000 -0.732 0.000 1.343 225 F CB -0.737 37.514 39.000 -1.249 0.000 1.040 225 F HN 0.335 nan 8.300 nan 0.000 0.498 226 Y N -1.328 119.037 120.300 0.110 0.000 2.626 226 Y HA 0.437 4.980 4.550 -0.012 0.000 0.248 226 Y C 1.701 177.586 175.900 -0.026 0.000 1.147 226 Y CA -0.469 57.639 58.100 0.014 0.000 1.219 226 Y CB -0.151 38.274 38.460 -0.059 0.000 1.279 226 Y HN 0.062 nan 8.280 nan 0.000 0.541 227 G N 1.457 110.303 108.800 0.077 0.000 2.321 227 G HA2 -0.279 3.674 3.960 -0.012 0.000 0.287 227 G HA3 -0.279 3.674 3.960 -0.012 0.000 0.287 227 G C -0.019 174.908 174.900 0.046 0.000 1.018 227 G CA 1.018 46.149 45.100 0.051 0.000 0.855 227 G HN 0.274 nan 8.290 nan 0.000 0.507 228 T N 0.112 114.702 114.554 0.061 0.000 2.812 228 T HA 0.437 4.780 4.350 -0.012 0.000 0.282 228 T C -0.259 174.495 174.700 0.091 0.000 0.990 228 T CA -0.684 61.446 62.100 0.051 0.000 0.960 228 T CB 1.473 70.329 68.868 -0.021 0.000 0.948 228 T HN 0.258 nan 8.240 nan 0.000 0.438 229 N N 3.734 122.480 118.700 0.078 0.000 2.414 229 N HA 0.279 5.011 4.740 -0.012 0.000 0.256 229 N C -1.891 173.691 175.510 0.120 0.000 1.029 229 N CA -2.244 50.853 53.050 0.077 0.000 0.948 229 N CB 1.645 40.161 38.487 0.048 0.000 1.102 229 N HN 0.155 nan 8.380 nan 0.000 0.496 230 P HA -0.078 nan 4.420 nan 0.000 0.219 230 P C 0.724 178.058 177.300 0.057 0.000 1.146 230 P CA 0.990 64.164 63.100 0.123 0.000 0.808 230 P CB 0.206 31.930 31.700 0.041 0.000 0.779 231 A N -0.252 122.590 122.820 0.036 0.000 2.076 231 A HA -0.188 4.124 4.320 -0.012 0.000 0.220 231 A C 1.652 179.248 177.584 0.021 0.000 1.160 231 A CA 1.739 53.784 52.037 0.014 0.000 0.653 231 A CB -1.057 17.948 19.000 0.008 0.000 0.801 231 A HN 0.098 nan 8.150 nan 0.000 0.455 232 D N -0.641 119.783 120.400 0.039 0.000 2.339 232 D HA 0.078 4.710 4.640 -0.012 0.000 0.217 232 D C 0.935 177.257 176.300 0.036 0.000 1.050 232 D CA 1.084 55.102 54.000 0.031 0.000 0.856 232 D CB 0.212 41.030 40.800 0.029 0.000 0.922 232 D HN 0.612 nan 8.370 nan 0.000 0.518 233 T N -3.338 111.252 114.554 0.060 0.000 2.883 233 T HA 0.371 4.714 4.350 -0.012 0.000 0.284 233 T C 1.020 175.743 174.700 0.038 0.000 1.041 233 T CA -0.706 61.438 62.100 0.072 0.000 1.007 233 T CB 2.035 71.021 68.868 0.196 0.000 1.220 233 T HN -0.357 nan 8.240 nan 0.000 0.552 234 K N -0.161 120.260 120.400 0.034 0.000 2.362 234 K HA 0.203 4.516 4.320 -0.012 0.000 0.200 234 K C 1.943 178.525 176.600 -0.030 0.000 1.046 234 K CA 0.651 56.939 56.287 0.002 0.000 0.952 234 K CB -0.439 32.063 32.500 0.002 0.000 0.753 234 K HN 0.438 nan 8.250 nan 0.000 0.466 235 L N 0.708 121.907 121.223 -0.040 0.000 2.201 235 L HA -0.189 4.143 4.340 -0.012 0.000 0.212 235 L C 0.860 177.640 176.870 -0.150 0.000 1.105 235 L CA 1.045 55.789 54.840 -0.160 0.000 0.775 235 L CB -0.350 41.498 42.059 -0.351 0.000 0.913 235 L HN 0.275 nan 8.230 nan 0.000 0.440 236 K N -1.089 119.260 120.400 -0.085 0.000 1.721 236 K HA -0.349 3.964 4.320 -0.012 0.000 0.121 236 K C 0.890 177.433 176.600 -0.095 0.000 1.152 236 K CA 1.578 57.823 56.287 -0.069 0.000 0.360 236 K CB -1.307 31.157 32.500 -0.059 0.000 0.626 236 K HN 0.292 nan 8.250 nan 0.000 0.878 237 A N 0.973 123.734 122.820 -0.099 0.000 2.500 237 A HA 0.135 4.447 4.320 -0.012 0.000 0.267 237 A C 0.561 178.049 177.584 -0.160 0.000 1.290 237 A CA 0.232 52.203 52.037 -0.110 0.000 0.928 237 A CB 0.179 19.136 19.000 -0.073 0.000 1.066 237 A HN 0.452 nan 8.150 nan 0.000 0.516 238 D N 0.429 120.710 120.400 -0.199 0.000 2.347 238 D HA 0.086 4.718 4.640 -0.012 0.000 0.213 238 D C 2.034 178.129 176.300 -0.342 0.000 0.985 238 D CA 0.981 54.850 54.000 -0.218 0.000 0.879 238 D CB 0.021 40.712 40.800 -0.182 0.000 0.919 238 D HN 0.432 nan 8.370 nan 0.000 0.526 239 A N 1.927 124.422 122.820 -0.542 0.000 1.892 239 A HA -0.155 4.158 4.320 -0.012 0.000 0.218 239 A C -0.160 176.951 177.584 -0.788 0.000 1.188 239 A CA 1.383 52.879 52.037 -0.903 0.000 0.631 239 A CB -1.491 16.382 19.000 -1.878 0.000 0.822 239 A HN 0.189 nan 8.150 nan 0.000 0.447 240 P HA -0.113 nan 4.420 nan 0.000 0.215 240 P C 1.759 178.953 177.300 -0.177 0.000 1.153 240 P CA 1.780 64.678 63.100 -0.336 0.000 0.853 240 P CB -0.411 31.314 31.700 0.041 0.000 0.788 241 G N -0.299 108.421 108.800 -0.133 0.000 2.418 241 G HA2 -0.223 3.729 3.960 -0.012 0.000 0.217 241 G HA3 -0.223 3.729 3.960 -0.012 0.000 0.217 241 G C 1.502 176.362 174.900 -0.067 0.000 1.158 241 G CA 0.602 45.667 45.100 -0.059 0.000 0.771 241 G HN 0.218 nan 8.290 nan 0.000 0.545 242 L N -0.055 121.072 121.223 -0.160 0.000 2.027 242 L HA 0.009 4.342 4.340 -0.012 0.000 0.206 242 L C 2.869 179.708 176.870 -0.051 0.000 1.074 242 L CA 0.770 55.533 54.840 -0.127 0.000 0.745 242 L CB -0.391 41.532 42.059 -0.226 0.000 0.898 242 L HN 0.188 nan 8.230 nan 0.000 0.433 243 I N -0.642 119.810 120.570 -0.196 0.000 2.252 243 I HA -0.248 3.914 4.170 -0.012 0.000 0.245 243 I C 2.539 178.762 176.117 0.178 0.000 1.102 243 I CA 1.367 62.634 61.300 -0.056 0.000 1.385 243 I CB -0.596 37.070 38.000 -0.557 0.000 1.064 243 I HN 0.231 nan 8.210 nan 0.000 0.414 244 T N 0.659 115.292 114.554 0.131 0.000 2.684 244 T HA -0.273 4.070 4.350 -0.012 0.000 0.267 244 T C 1.945 176.793 174.700 0.248 0.000 1.036 244 T CA 1.724 63.977 62.100 0.256 0.000 1.148 244 T CB -0.231 68.782 68.868 0.241 0.000 0.863 244 T HN 0.308 nan 8.240 nan 0.000 0.436 245 K N -0.592 119.943 120.400 0.225 0.000 2.057 245 K HA -0.161 4.152 4.320 -0.012 0.000 0.207 245 K C 2.192 179.025 176.600 0.388 0.000 1.049 245 K CA 1.451 57.905 56.287 0.279 0.000 0.931 245 K CB -0.275 32.331 32.500 0.176 0.000 0.714 245 K HN 0.470 nan 8.250 nan 0.000 0.440 246 W N 0.993 122.385 121.300 0.154 0.000 2.358 246 W HA -0.176 4.475 4.660 -0.014 0.000 0.303 246 W C 1.498 178.228 176.519 0.353 0.000 1.208 246 W CA 1.118 58.589 57.345 0.210 0.000 1.274 246 W CB -0.413 29.168 29.460 0.200 0.000 1.138 246 W HN -0.161 nan 8.180 nan 0.000 0.515 247 V N 1.319 121.322 119.914 0.147 0.000 2.343 247 V HA -0.299 3.814 4.120 -0.012 0.000 0.247 247 V C 2.308 178.478 176.094 0.126 0.000 1.051 247 V CA 1.895 64.175 62.300 -0.032 0.000 1.036 247 V CB -1.267 30.539 31.823 -0.028 0.000 0.654 247 V HN 0.299 nan 8.190 nan 0.000 0.451 248 L N -0.556 120.810 121.223 0.239 0.000 2.042 248 L HA -0.155 4.178 4.340 -0.012 0.000 0.210 248 L C 2.133 179.210 176.870 0.346 0.000 1.076 248 L CA 2.096 57.099 54.840 0.272 0.000 0.749 248 L CB -0.679 41.541 42.059 0.267 0.000 0.893 248 L HN 0.239 nan 8.230 nan 0.000 0.432 249 F N 0.081 120.143 119.950 0.186 0.000 2.269 249 F HA -0.161 4.357 4.527 -0.015 0.000 0.301 249 F C 2.432 178.384 175.800 0.253 0.000 1.082 249 F CA 1.267 59.417 58.000 0.250 0.000 1.360 249 F CB -0.719 38.400 39.000 0.199 0.000 1.041 249 F HN 0.283 nan 8.300 nan 0.000 0.512 250 N N -0.118 118.751 118.700 0.282 0.000 2.207 250 N HA -0.016 4.717 4.740 -0.012 0.000 0.182 250 N C 1.693 177.378 175.510 0.291 0.000 1.020 250 N CA 1.099 54.299 53.050 0.250 0.000 0.858 250 N CB -0.074 38.534 38.487 0.202 0.000 0.991 250 N HN 0.290 nan 8.380 nan 0.000 0.427 251 L N 0.443 121.817 121.223 0.252 0.000 2.664 251 L HA 0.101 4.433 4.340 -0.012 0.000 0.233 251 L C 1.891 178.837 176.870 0.126 0.000 1.113 251 L CA 0.027 55.010 54.840 0.237 0.000 0.896 251 L CB -0.340 41.859 42.059 0.234 0.000 1.163 251 L HN 0.202 nan 8.230 nan 0.000 0.497 252 H N -0.069 119.075 119.070 0.124 0.000 2.394 252 H HA -0.130 4.418 4.556 -0.012 0.000 0.297 252 H C -0.999 174.383 175.328 0.090 0.000 1.113 252 H CA 1.360 57.444 56.048 0.059 0.000 1.277 252 H CB -1.980 27.755 29.762 -0.045 0.000 1.370 252 H HN 0.176 nan 8.280 nan 0.000 0.506 253 P HA -0.058 nan 4.420 nan 0.000 0.226 253 P C 0.819 178.134 177.300 0.025 0.000 1.153 253 P CA 1.118 64.098 63.100 -0.199 0.000 0.777 253 P CB 0.059 31.346 31.700 -0.688 0.000 0.794 254 L N -2.563 118.740 121.223 0.133 0.000 2.640 254 L HA 0.214 4.547 4.340 -0.012 0.000 0.230 254 L C 0.726 177.872 176.870 0.459 0.000 1.123 254 L CA 0.009 55.038 54.840 0.316 0.000 0.900 254 L CB -0.042 42.194 42.059 0.296 0.000 1.146 254 L HN -0.079 nan 8.230 nan 0.000 0.484 255 L N -1.199 120.204 121.223 0.301 0.000 2.341 255 L HA 0.530 4.863 4.340 -0.012 0.000 0.267 255 L C -0.199 176.725 176.870 0.090 0.000 1.009 255 L CA -0.377 54.610 54.840 0.246 0.000 0.819 255 L CB 2.241 44.411 42.059 0.186 0.000 1.323 255 L HN -0.167 nan 8.230 nan 0.000 0.425 256 S N 0.728 116.470 115.700 0.069 0.000 2.513 256 S HA 0.523 4.986 4.470 -0.012 0.000 0.299 256 S C 0.719 175.347 174.600 0.046 0.000 1.087 256 S CA -0.731 57.463 58.200 -0.010 0.000 1.012 256 S CB 1.237 64.420 63.200 -0.027 0.000 1.044 256 S HN 0.491 nan 8.310 nan 0.000 0.485 257 I N 2.690 123.276 120.570 0.027 0.000 2.585 257 I HA 0.258 4.421 4.170 -0.012 0.000 0.254 257 I C 1.913 178.061 176.117 0.051 0.000 1.129 257 I CA 1.328 62.650 61.300 0.037 0.000 1.455 257 I CB -1.216 36.793 38.000 0.015 0.000 1.111 257 I HN 0.982 nan 8.210 nan 0.000 0.433 258 G N 0.524 109.364 108.800 0.068 0.000 2.227 258 G HA2 -0.126 3.826 3.960 -0.012 0.000 0.168 258 G HA3 -0.126 3.826 3.960 -0.012 0.000 0.168 258 G C 0.159 175.092 174.900 0.054 0.000 1.006 258 G CA -0.544 44.602 45.100 0.077 0.000 0.684 258 G HN 0.060 nan 8.290 nan 0.000 0.489 259 L N 1.283 122.526 121.223 0.033 0.000 2.452 259 L HA 0.375 4.707 4.340 -0.012 0.000 0.267 259 L C -1.480 175.373 176.870 -0.027 0.000 1.188 259 L CA -1.189 53.647 54.840 -0.007 0.000 0.821 259 L CB -0.127 41.914 42.059 -0.031 0.000 1.102 259 L HN -0.069 nan 8.230 nan 0.000 0.470 260 P HA 0.005 nan 4.420 nan 0.000 0.265 260 P C 0.547 177.690 177.300 -0.260 0.000 1.187 260 P CA -0.021 62.980 63.100 -0.164 0.000 0.766 260 P CB 0.288 31.905 31.700 -0.138 0.000 0.820 261 R N 2.766 122.947 120.500 -0.532 0.000 2.152 261 R HA -0.124 4.208 4.340 -0.012 0.000 0.232 261 R C 1.309 177.398 176.300 -0.351 0.000 1.117 261 R CA 2.035 57.704 56.100 -0.717 0.000 0.981 261 R CB -1.219 28.208 30.300 -1.455 0.000 0.870 261 R HN 0.367 nan 8.270 nan 0.000 0.451 262 V N -1.170 118.576 119.914 -0.281 0.000 2.515 262 V HA -0.120 3.992 4.120 -0.012 0.000 0.250 262 V C 2.151 178.184 176.094 -0.101 0.000 1.058 262 V CA 1.362 63.564 62.300 -0.164 0.000 1.064 262 V CB -0.462 31.279 31.823 -0.138 0.000 0.675 262 V HN 0.277 nan 8.190 nan 0.000 0.461 263 I N 0.082 120.586 120.570 -0.110 0.000 2.296 263 I HA -0.072 4.091 4.170 -0.012 0.000 0.242 263 I C 2.864 178.925 176.117 -0.092 0.000 1.087 263 I CA 1.538 62.788 61.300 -0.082 0.000 1.393 263 I CB -0.386 37.569 38.000 -0.076 0.000 1.093 263 I HN 0.253 nan 8.210 nan 0.000 0.421 264 E N 0.716 120.843 120.200 -0.121 0.000 2.051 264 E HA -0.218 4.125 4.350 -0.012 0.000 0.192 264 E C 2.123 178.593 176.600 -0.217 0.000 0.991 264 E CA 1.057 57.340 56.400 -0.195 0.000 0.799 264 E CB 0.006 29.605 29.700 -0.168 0.000 0.748 264 E HN 0.369 nan 8.360 nan 0.000 0.449 265 E N -0.120 120.059 120.200 -0.034 0.000 2.049 265 E HA -0.170 4.173 4.350 -0.012 0.000 0.198 265 E C -0.553 176.108 176.600 0.102 0.000 1.007 265 E CA 1.379 57.859 56.400 0.133 0.000 0.809 265 E CB -1.415 28.437 29.700 0.253 0.000 0.749 265 E HN 0.314 nan 8.360 nan 0.000 0.450 266 P HA -0.092 nan 4.420 nan 0.000 0.219 266 P C 1.700 179.065 177.300 0.109 0.000 1.150 266 P CA 0.796 63.970 63.100 0.124 0.000 0.814 266 P CB -0.024 31.733 31.700 0.095 0.000 0.787 267 L N -0.437 120.788 121.223 0.004 0.000 2.162 267 L HA 0.110 4.443 4.340 -0.012 0.000 0.205 267 L C 1.876 178.682 176.870 -0.107 0.000 1.086 267 L CA 1.528 56.337 54.840 -0.050 0.000 0.778 267 L CB -0.518 41.488 42.059 -0.090 0.000 0.928 267 L HN -0.087 nan 8.230 nan 0.000 0.446 268 I N -6.397 114.083 120.570 -0.149 0.000 4.327 268 I HA 0.202 4.365 4.170 -0.012 0.000 0.331 268 I C 1.142 177.350 176.117 0.151 0.000 1.348 268 I CA 0.069 61.306 61.300 -0.104 0.000 1.152 268 I CB -0.141 37.749 38.000 -0.183 0.000 1.151 268 I HN 0.075 nan 8.210 nan 0.000 0.410 269 H N 0.328 119.447 119.070 0.081 0.000 2.755 269 H HA 0.296 4.845 4.556 -0.012 0.000 0.273 269 H C 1.104 176.444 175.328 0.019 0.000 1.055 269 H CA 0.444 56.519 56.048 0.045 0.000 1.191 269 H CB 0.923 30.709 29.762 0.041 0.000 1.536 269 H HN 0.245 nan 8.280 nan 0.000 0.529 270 T N -0.486 114.156 114.554 0.146 0.000 3.056 270 T HA 0.143 4.486 4.350 -0.012 0.000 0.243 270 T C -0.182 174.424 174.700 -0.156 0.000 0.995 270 T CA 0.412 62.488 62.100 -0.040 0.000 1.091 270 T CB 0.496 69.359 68.868 -0.009 0.000 0.990 270 T HN -0.046 nan 8.240 nan 0.000 0.464 271 F N 0.969 121.031 119.950 0.186 0.000 2.603 271 F HA 0.563 5.087 4.527 -0.005 0.000 0.317 271 F C 0.164 176.064 175.800 0.166 0.000 1.066 271 F CA -1.206 56.892 58.000 0.164 0.000 0.941 271 F CB 1.569 40.630 39.000 0.102 0.000 1.291 271 F HN -0.231 nan 8.300 nan 0.000 0.472 272 S N 2.097 118.017 115.700 0.365 0.000 2.549 272 S HA 0.338 4.801 4.470 -0.012 0.000 0.279 272 S C -0.139 174.578 174.600 0.194 0.000 1.321 272 S CA -0.619 57.780 58.200 0.333 0.000 1.054 272 S CB 0.166 63.514 63.200 0.247 0.000 0.899 272 S HN 0.349 nan 8.310 nan 0.000 0.497 273 L N 5.199 126.453 121.223 0.051 0.000 2.490 273 L HA 0.192 4.525 4.340 -0.012 0.000 0.274 273 L C -1.728 175.192 176.870 0.083 0.000 1.201 273 L CA -1.511 53.188 54.840 -0.235 0.000 0.869 273 L CB -0.135 41.364 42.059 -0.933 0.000 1.123 273 L HN 0.389 nan 8.230 nan 0.000 0.484 274 P HA 0.136 nan 4.420 nan 0.000 0.271 274 P C -2.338 175.184 177.300 0.370 0.000 1.233 274 P CA -1.524 61.705 63.100 0.216 0.000 0.764 274 P CB 0.737 32.518 31.700 0.136 0.000 0.825 275 P HA -0.162 nan 4.420 nan 0.000 0.219 275 P C 1.491 178.858 177.300 0.111 0.000 1.146 275 P CA 1.472 64.720 63.100 0.246 0.000 0.808 275 P CB -0.257 31.540 31.700 0.161 0.000 0.779 276 A N -0.302 122.577 122.820 0.097 0.000 1.986 276 A HA -0.186 4.126 4.320 -0.012 0.000 0.220 276 A C 2.077 179.675 177.584 0.024 0.000 1.171 276 A CA 1.398 53.463 52.037 0.047 0.000 0.640 276 A CB -1.650 17.377 19.000 0.045 0.000 0.811 276 A HN 0.181 nan 8.150 nan 0.000 0.451 277 L N -1.214 120.040 121.223 0.052 0.000 2.465 277 L HA -0.018 4.315 4.340 -0.012 0.000 0.224 277 L C 1.836 178.580 176.870 -0.211 0.000 1.145 277 L CA 0.526 55.368 54.840 0.004 0.000 0.834 277 L CB 0.098 42.276 42.059 0.198 0.000 0.944 277 L HN 0.317 nan 8.230 nan 0.000 0.451 278 V N -1.269 118.444 119.914 -0.335 0.000 3.477 278 V HA 0.016 4.128 4.120 -0.012 0.000 0.297 278 V C 1.961 178.019 176.094 -0.060 0.000 1.433 278 V CA 0.173 62.275 62.300 -0.330 0.000 1.052 278 V CB 0.332 31.758 31.823 -0.662 0.000 0.895 278 V HN 0.263 nan 8.190 nan 0.000 0.438 279 K N 0.388 120.772 120.400 -0.027 0.000 2.057 279 K HA -0.167 4.146 4.320 -0.012 0.000 0.207 279 K C 2.298 178.940 176.600 0.070 0.000 1.049 279 K CA 1.887 58.193 56.287 0.032 0.000 0.931 279 K CB -0.144 32.362 32.500 0.009 0.000 0.714 279 K HN 0.562 nan 8.250 nan 0.000 0.440 280 S N 0.941 116.658 115.700 0.028 0.000 2.368 280 S HA -0.157 4.306 4.470 -0.012 0.000 0.224 280 S C 1.422 176.034 174.600 0.020 0.000 1.029 280 S CA 1.680 59.894 58.200 0.024 0.000 0.988 280 S CB -0.301 62.902 63.200 0.005 0.000 0.838 280 S HN 0.269 nan 8.310 nan 0.000 0.462 281 D N 0.038 120.441 120.400 0.005 0.000 2.123 281 D HA -0.102 4.530 4.640 -0.012 0.000 0.196 281 D C 1.602 177.889 176.300 -0.022 0.000 0.992 281 D CA 1.446 55.435 54.000 -0.018 0.000 0.833 281 D CB -0.628 40.160 40.800 -0.021 0.000 0.954 281 D HN 0.659 nan 8.370 nan 0.000 0.455 282 Y N 1.249 121.484 120.300 -0.109 0.000 2.242 282 Y HA -0.188 4.355 4.550 -0.011 0.000 0.291 282 Y C 2.217 178.080 175.900 -0.062 0.000 1.137 282 Y CA 1.310 59.304 58.100 -0.177 0.000 1.181 282 Y CB 0.098 38.454 38.460 -0.173 0.000 0.989 282 Y HN -0.124 nan 8.280 nan 0.000 0.527 283 Q N 0.463 120.341 119.800 0.130 0.000 2.170 283 Q HA -0.172 4.161 4.340 -0.012 0.000 0.203 283 Q C 2.243 178.268 176.000 0.042 0.000 0.976 283 Q CA 1.547 57.413 55.803 0.105 0.000 0.858 283 Q CB -0.265 28.531 28.738 0.097 0.000 0.907 283 Q HN 0.581 nan 8.270 nan 0.000 0.433 284 R N 0.005 120.495 120.500 -0.017 0.000 2.081 284 R HA -0.056 4.276 4.340 -0.012 0.000 0.235 284 R C 2.492 178.760 176.300 -0.054 0.000 1.131 284 R CA 0.894 56.971 56.100 -0.038 0.000 0.960 284 R CB -0.326 29.929 30.300 -0.076 0.000 0.856 284 R HN 0.212 nan 8.270 nan 0.000 0.436 285 L N -0.768 120.374 121.223 -0.135 0.000 2.027 285 L HA -0.209 4.124 4.340 -0.012 0.000 0.206 285 L C 2.416 179.333 176.870 0.077 0.000 1.074 285 L CA 1.335 56.117 54.840 -0.098 0.000 0.745 285 L CB -0.629 41.264 42.059 -0.277 0.000 0.898 285 L HN 0.160 nan 8.230 nan 0.000 0.433 286 Y N 1.125 121.284 120.300 -0.235 0.000 2.114 286 Y HA -0.374 4.170 4.550 -0.011 0.000 0.282 286 Y C 2.722 178.597 175.900 -0.041 0.000 1.165 286 Y CA 2.239 60.238 58.100 -0.168 0.000 1.148 286 Y CB -0.192 38.139 38.460 -0.214 0.000 0.972 286 Y HN 0.238 nan 8.280 nan 0.000 0.504 287 E N -0.633 119.625 120.200 0.096 0.000 2.070 287 E HA -0.332 4.010 4.350 -0.012 0.000 0.197 287 E C 2.176 178.721 176.600 -0.092 0.000 1.004 287 E CA 1.757 58.167 56.400 0.018 0.000 0.805 287 E CB -0.666 29.064 29.700 0.051 0.000 0.744 287 E HN 0.549 nan 8.360 nan 0.000 0.451 288 F N 0.070 119.894 119.950 -0.211 0.000 2.095 288 F HA -0.191 4.328 4.527 -0.013 0.000 0.298 288 F C 1.757 177.266 175.800 -0.485 0.000 1.104 288 F CA 1.673 59.474 58.000 -0.333 0.000 1.232 288 F CB -0.370 38.395 39.000 -0.391 0.000 0.987 288 F HN 0.033 nan 8.300 nan 0.000 0.475 289 F N -0.264 119.500 119.950 -0.311 0.000 2.146 289 F HA -0.125 4.394 4.527 -0.013 0.000 0.298 289 F C 2.188 177.631 175.800 -0.595 0.000 1.096 289 F CA 1.243 58.925 58.000 -0.531 0.000 1.275 289 F CB -1.045 37.714 39.000 -0.402 0.000 1.008 289 F HN 0.030 nan 8.300 nan 0.000 0.480 290 L N 0.229 121.185 121.223 -0.446 0.000 2.012 290 L HA -0.192 4.140 4.340 -0.012 0.000 0.210 290 L C 2.236 178.916 176.870 -0.316 0.000 1.073 290 L CA 1.897 56.484 54.840 -0.421 0.000 0.748 290 L CB -0.574 41.215 42.059 -0.449 0.000 0.891 290 L HN 0.012 nan 8.230 nan 0.000 0.431 291 E N -0.989 119.009 120.200 -0.336 0.000 2.285 291 E HA -0.023 4.319 4.350 -0.012 0.000 0.194 291 E C 2.130 178.513 176.600 -0.362 0.000 0.997 291 E CA 1.043 57.268 56.400 -0.292 0.000 0.845 291 E CB 0.036 29.592 29.700 -0.241 0.000 0.782 291 E HN 0.513 nan 8.360 nan 0.000 0.491 292 S N 0.266 115.625 115.700 -0.569 0.000 2.492 292 S HA 0.174 4.637 4.470 -0.012 0.000 0.218 292 S C 1.575 175.946 174.600 -0.383 0.000 1.016 292 S CA 0.348 58.190 58.200 -0.597 0.000 0.916 292 S CB 0.608 63.125 63.200 -1.138 0.000 0.791 292 S HN 0.245 nan 8.310 nan 0.000 0.513 293 A N 1.419 124.019 122.820 -0.367 0.000 2.532 293 A HA 0.577 4.889 4.320 -0.012 0.000 0.273 293 A C 1.809 179.378 177.584 -0.026 0.000 1.342 293 A CA 0.296 52.245 52.037 -0.147 0.000 0.929 293 A CB -0.837 18.045 19.000 -0.195 0.000 1.051 293 A HN 0.403 nan 8.150 nan 0.000 0.521 294 G N 0.587 109.355 108.800 -0.054 0.000 2.529 294 G HA2 -0.347 3.605 3.960 -0.012 0.000 0.219 294 G HA3 -0.347 3.605 3.960 -0.012 0.000 0.219 294 G C 1.381 176.291 174.900 0.017 0.000 1.177 294 G CA 1.234 46.316 45.100 -0.031 0.000 0.773 294 G HN 0.676 nan 8.290 nan 0.000 0.573 295 E N -0.017 120.218 120.200 0.060 0.000 2.077 295 E HA -0.131 4.211 4.350 -0.012 0.000 0.193 295 E C 2.503 179.192 176.600 0.148 0.000 0.989 295 E CA 0.915 57.375 56.400 0.100 0.000 0.800 295 E CB -0.102 29.671 29.700 0.121 0.000 0.746 295 E HN 0.357 nan 8.360 nan 0.000 0.452 296 I N 1.206 121.886 120.570 0.182 0.000 2.315 296 I HA -0.230 3.932 4.170 -0.012 0.000 0.248 296 I C 2.424 178.571 176.117 0.050 0.000 1.117 296 I CA 1.011 62.436 61.300 0.208 0.000 1.404 296 I CB -1.153 36.995 38.000 0.246 0.000 1.071 296 I HN 0.261 nan 8.210 nan 0.000 0.419 297 L N -0.127 121.106 121.223 0.017 0.000 2.201 297 L HA -0.119 4.214 4.340 -0.012 0.000 0.212 297 L C 2.586 179.420 176.870 -0.060 0.000 1.105 297 L CA 0.415 55.233 54.840 -0.037 0.000 0.775 297 L CB -0.476 41.553 42.059 -0.050 0.000 0.913 297 L HN 0.022 nan 8.230 nan 0.000 0.440 298 V N 0.030 119.912 119.914 -0.053 0.000 2.343 298 V HA -0.282 3.831 4.120 -0.012 0.000 0.247 298 V C 2.511 178.514 176.094 -0.151 0.000 1.051 298 V CA 2.058 64.312 62.300 -0.076 0.000 1.036 298 V CB -0.367 31.430 31.823 -0.044 0.000 0.654 298 V HN 0.455 nan 8.190 nan 0.000 0.451 299 E N 0.713 120.759 120.200 -0.256 0.000 2.150 299 E HA -0.124 4.218 4.350 -0.012 0.000 0.193 299 E C 2.089 178.513 176.600 -0.293 0.000 0.985 299 E CA 1.395 57.517 56.400 -0.462 0.000 0.814 299 E CB -0.408 28.606 29.700 -1.144 0.000 0.752 299 E HN 0.503 nan 8.360 nan 0.000 0.466 300 A N 0.520 123.226 122.820 -0.189 0.000 1.908 300 A HA -0.243 4.070 4.320 -0.012 0.000 0.218 300 A C 2.069 179.589 177.584 -0.106 0.000 1.181 300 A CA 1.991 53.952 52.037 -0.128 0.000 0.627 300 A CB -0.987 17.959 19.000 -0.090 0.000 0.818 300 A HN 0.424 nan 8.150 nan 0.000 0.445 301 D N -0.697 119.644 120.400 -0.097 0.000 2.092 301 D HA -0.160 4.472 4.640 -0.012 0.000 0.193 301 D C 1.986 178.240 176.300 -0.078 0.000 0.994 301 D CA 1.741 55.697 54.000 -0.073 0.000 0.828 301 D CB -0.058 40.704 40.800 -0.063 0.000 0.963 301 D HN 0.468 nan 8.370 nan 0.000 0.450 302 K N -0.363 119.974 120.400 -0.104 0.000 2.103 302 K HA -0.092 4.221 4.320 -0.012 0.000 0.207 302 K C 1.962 178.508 176.600 -0.089 0.000 1.048 302 K CA 0.731 56.958 56.287 -0.100 0.000 0.930 302 K CB -0.098 32.323 32.500 -0.132 0.000 0.716 302 K HN 0.262 nan 8.250 nan 0.000 0.444 303 L N -0.141 121.019 121.223 -0.105 0.000 2.552 303 L HA 0.050 4.383 4.340 -0.012 0.000 0.227 303 L C 0.808 177.643 176.870 -0.059 0.000 1.146 303 L CA 0.304 55.094 54.840 -0.083 0.000 0.858 303 L CB -0.193 41.806 42.059 -0.100 0.000 0.969 303 L HN 0.444 nan 8.230 nan 0.000 0.451 304 G N 1.375 110.142 108.800 -0.054 0.000 2.248 304 G HA2 -0.263 3.690 3.960 -0.012 0.000 0.263 304 G HA3 -0.263 3.690 3.960 -0.012 0.000 0.263 304 G C -0.166 174.713 174.900 -0.034 0.000 1.082 304 G CA -0.174 44.904 45.100 -0.037 0.000 0.863 304 G HN 0.299 nan 8.290 nan 0.000 0.495 305 I N 1.173 121.715 120.570 -0.046 0.000 2.433 305 I HA 0.461 4.624 4.170 -0.012 0.000 0.292 305 I C 1.066 177.161 176.117 -0.038 0.000 1.001 305 I CA -0.661 60.611 61.300 -0.046 0.000 1.119 305 I CB 1.938 39.896 38.000 -0.070 0.000 1.289 305 I HN 0.358 nan 8.210 nan 0.000 0.438 306 S N 5.448 121.137 115.700 -0.019 0.000 2.568 306 S HA 0.119 4.581 4.470 -0.012 0.000 0.282 306 S C 1.203 175.791 174.600 -0.021 0.000 1.338 306 S CA -0.290 57.909 58.200 -0.001 0.000 1.045 306 S CB 1.099 64.327 63.200 0.047 0.000 0.873 306 S HN 0.802 nan 8.310 nan 0.000 0.516 307 R N 1.257 121.754 120.500 -0.006 0.000 2.096 307 R HA -0.192 4.141 4.340 -0.012 0.000 0.240 307 R C 2.330 178.626 176.300 -0.007 0.000 1.139 307 R CA 2.059 58.148 56.100 -0.019 0.000 0.952 307 R CB -0.492 29.803 30.300 -0.007 0.000 0.854 307 R HN 0.967 nan 8.270 nan 0.000 0.436 308 E N 0.210 120.447 120.200 0.063 0.000 2.031 308 E HA -0.273 4.069 4.350 -0.012 0.000 0.193 308 E C 1.872 178.491 176.600 0.032 0.000 0.994 308 E CA 1.695 58.188 56.400 0.155 0.000 0.800 308 E CB -0.065 29.798 29.700 0.272 0.000 0.752 308 E HN 0.456 nan 8.360 nan 0.000 0.447 309 E N -0.091 120.000 120.200 -0.181 0.000 2.077 309 E HA -0.206 4.136 4.350 -0.012 0.000 0.193 309 E C 1.953 178.401 176.600 -0.254 0.000 0.989 309 E CA 1.099 57.167 56.400 -0.554 0.000 0.800 309 E CB -0.196 29.215 29.700 -0.482 0.000 0.746 309 E HN 0.353 nan 8.360 nan 0.000 0.452 310 A N 0.254 122.986 122.820 -0.146 0.000 1.892 310 A HA -0.229 4.083 4.320 -0.012 0.000 0.218 310 A C 2.417 179.938 177.584 -0.106 0.000 1.188 310 A CA 2.298 54.270 52.037 -0.108 0.000 0.631 310 A CB -1.159 17.788 19.000 -0.087 0.000 0.822 310 A HN 0.376 nan 8.150 nan 0.000 0.447 311 T N -0.816 113.657 114.554 -0.135 0.000 2.708 311 T HA -0.136 4.206 4.350 -0.012 0.000 0.266 311 T C 1.826 176.410 174.700 -0.194 0.000 1.037 311 T CA 1.458 63.413 62.100 -0.242 0.000 1.146 311 T CB -0.519 68.067 68.868 -0.470 0.000 0.865 311 T HN 0.602 nan 8.240 nan 0.000 0.435 312 H N 1.457 120.572 119.070 0.074 0.000 2.352 312 H HA -0.003 4.545 4.556 -0.012 0.000 0.299 312 H C 2.393 177.764 175.328 0.072 0.000 1.097 312 H CA 1.072 57.220 56.048 0.166 0.000 1.311 312 H CB -0.327 29.550 29.762 0.193 0.000 1.377 312 H HN 0.345 nan 8.280 nan 0.000 0.504 313 N N 0.646 119.393 118.700 0.079 0.000 2.188 313 N HA -0.082 4.650 4.740 -0.012 0.000 0.184 313 N C 2.193 177.717 175.510 0.024 0.000 1.018 313 N CA 0.461 53.534 53.050 0.038 0.000 0.858 313 N CB -0.002 38.453 38.487 -0.052 0.000 0.989 313 N HN 0.286 nan 8.380 nan 0.000 0.426 314 L N 1.004 122.186 121.223 -0.067 0.000 2.056 314 L HA -0.100 4.233 4.340 -0.012 0.000 0.207 314 L C 2.518 179.162 176.870 -0.376 0.000 1.078 314 L CA 0.567 55.347 54.840 -0.100 0.000 0.749 314 L CB -0.418 41.618 42.059 -0.039 0.000 0.901 314 L HN 0.153 nan 8.230 nan 0.000 0.433 315 L N -0.877 119.934 121.223 -0.686 0.000 1.989 315 L HA -0.293 4.040 4.340 -0.012 0.000 0.211 315 L C 2.560 179.253 176.870 -0.295 0.000 1.071 315 L CA 1.663 55.841 54.840 -1.103 0.000 0.749 315 L CB -0.302 41.327 42.059 -0.717 0.000 0.890 315 L HN 0.089 nan 8.230 nan 0.000 0.431 316 F N 0.284 120.216 119.950 -0.030 0.000 2.102 316 F HA -0.257 4.262 4.527 -0.013 0.000 0.298 316 F C 2.423 178.394 175.800 0.286 0.000 1.105 316 F CA 1.737 59.913 58.000 0.294 0.000 1.239 316 F CB -0.314 38.854 39.000 0.281 0.000 0.991 316 F HN 0.187 nan 8.300 nan 0.000 0.474 317 A N -0.978 122.079 122.820 0.394 0.000 1.933 317 A HA -0.159 4.154 4.320 -0.012 0.000 0.218 317 A C 2.127 179.906 177.584 0.325 0.000 1.175 317 A CA 2.239 54.468 52.037 0.321 0.000 0.628 317 A CB -1.248 17.847 19.000 0.158 0.000 0.814 317 A HN 0.435 nan 8.150 nan 0.000 0.444 318 T N -1.298 113.431 114.554 0.291 0.000 2.809 318 T HA -0.101 4.241 4.350 -0.012 0.000 0.260 318 T C 1.931 176.912 174.700 0.469 0.000 1.039 318 T CA 1.505 63.871 62.100 0.443 0.000 1.141 318 T CB -0.448 68.784 68.868 0.608 0.000 0.869 318 T HN 0.573 nan 8.240 nan 0.000 0.437 319 C N 0.119 119.651 119.300 0.387 0.000 2.522 319 C HA 0.279 4.731 4.460 -0.012 0.000 0.280 319 C C 2.261 177.559 174.990 0.514 0.000 1.303 319 C CA -0.397 58.878 59.018 0.427 0.000 1.709 319 C CB -1.097 26.805 27.740 0.271 0.000 2.071 319 C HN 0.540 nan 8.230 nan 0.000 0.492 320 F N 2.107 122.207 119.950 0.251 0.000 2.092 320 F HA 0.021 4.540 4.527 -0.013 0.000 0.286 320 F C 2.140 178.068 175.800 0.215 0.000 1.116 320 F CA 1.782 59.827 58.000 0.075 0.000 1.185 320 F CB -0.435 38.128 39.000 -0.727 0.000 1.034 320 F HN 0.149 nan 8.300 nan 0.000 0.479 321 N N -0.576 118.487 118.700 0.605 0.000 2.039 321 N HA -0.159 4.574 4.740 -0.012 0.000 0.193 321 N C 1.549 177.316 175.510 0.429 0.000 1.044 321 N CA 2.405 55.799 53.050 0.574 0.000 0.847 321 N CB -0.605 38.182 38.487 0.500 0.000 1.030 321 N HN 0.223 nan 8.380 nan 0.000 0.422 322 T N -0.686 114.117 114.554 0.415 0.000 2.706 322 T HA -0.118 4.224 4.350 -0.012 0.000 0.255 322 T C 1.402 176.310 174.700 0.347 0.000 1.048 322 T CA 0.846 63.180 62.100 0.390 0.000 1.153 322 T CB -0.638 68.478 68.868 0.413 0.000 0.865 322 T HN 0.391 nan 8.240 nan 0.000 0.414 323 W N 1.933 123.355 121.300 0.203 0.000 2.358 323 W HA 0.006 4.658 4.660 -0.012 0.000 0.303 323 W C 2.444 179.006 176.519 0.072 0.000 1.208 323 W CA 1.298 58.731 57.345 0.148 0.000 1.274 323 W CB -0.767 28.839 29.460 0.243 0.000 1.138 323 W HN 0.300 nan 8.180 nan 0.000 0.515 324 G N 0.228 109.208 108.800 0.301 0.000 2.440 324 G HA2 -0.244 3.709 3.960 -0.012 0.000 0.218 324 G HA3 -0.244 3.709 3.960 -0.012 0.000 0.218 324 G C 1.671 176.513 174.900 -0.097 0.000 1.154 324 G CA 1.207 46.302 45.100 -0.008 0.000 0.767 324 G HN 0.511 nan 8.290 nan 0.000 0.552 325 G N 0.804 109.627 108.800 0.039 0.000 2.446 325 G HA2 -0.224 3.729 3.960 -0.012 0.000 0.217 325 G HA3 -0.224 3.729 3.960 -0.012 0.000 0.217 325 G C 1.914 176.772 174.900 -0.070 0.000 1.168 325 G CA 1.078 46.215 45.100 0.062 0.000 0.771 325 G HN 0.425 nan 8.290 nan 0.000 0.551 326 M N 0.151 119.643 119.600 -0.180 0.000 2.213 326 M HA -0.002 4.470 4.480 -0.012 0.000 0.263 326 M C 2.465 178.488 176.300 -0.461 0.000 1.062 326 M CA 1.492 56.519 55.300 -0.456 0.000 1.105 326 M CB -0.200 32.036 32.600 -0.608 0.000 1.385 326 M HN 0.228 nan 8.290 nan 0.000 0.417 327 K N 1.164 121.261 120.400 -0.506 0.000 2.147 327 K HA -0.143 4.170 4.320 -0.012 0.000 0.205 327 K C 1.520 177.994 176.600 -0.210 0.000 1.049 327 K CA 1.311 57.298 56.287 -0.499 0.000 0.936 327 K CB -0.034 32.004 32.500 -0.770 0.000 0.722 327 K HN 0.318 nan 8.250 nan 0.000 0.446 328 I N 0.270 120.762 120.570 -0.130 0.000 2.339 328 I HA -0.183 3.980 4.170 -0.012 0.000 0.245 328 I C 2.179 178.325 176.117 0.050 0.000 1.096 328 I CA 0.212 61.504 61.300 -0.014 0.000 1.408 328 I CB -0.186 37.826 38.000 0.020 0.000 1.092 328 I HN 0.143 nan 8.210 nan 0.000 0.423 329 L N 0.531 121.782 121.223 0.047 0.000 1.994 329 L HA -0.187 4.145 4.340 -0.012 0.000 0.208 329 L C 2.299 179.336 176.870 0.279 0.000 1.071 329 L CA 2.070 56.992 54.840 0.136 0.000 0.745 329 L CB -0.721 41.404 42.059 0.111 0.000 0.892 329 L HN 0.011 nan 8.230 nan 0.000 0.431 330 F N 0.192 120.115 119.950 -0.045 0.000 2.102 330 F HA -0.052 4.468 4.527 -0.012 0.000 0.298 330 F C -0.139 175.715 175.800 0.089 0.000 1.105 330 F CA 1.033 58.995 58.000 -0.064 0.000 1.239 330 F CB -2.573 36.253 39.000 -0.291 0.000 0.991 330 F HN 0.186 nan 8.300 nan 0.000 0.474 331 P HA -0.152 nan 4.420 nan 0.000 0.215 331 P C 1.081 178.422 177.300 0.068 0.000 1.153 331 P CA 1.854 65.069 63.100 0.190 0.000 0.853 331 P CB -0.204 31.638 31.700 0.237 0.000 0.788 332 N N -1.253 117.511 118.700 0.107 0.000 2.166 332 N HA -0.114 4.619 4.740 -0.012 0.000 0.186 332 N C 1.733 177.278 175.510 0.058 0.000 1.019 332 N CA 1.068 54.167 53.050 0.083 0.000 0.856 332 N CB -0.350 38.205 38.487 0.113 0.000 0.993 332 N HN 0.120 nan 8.380 nan 0.000 0.426 333 M N 0.193 119.854 119.600 0.102 0.000 2.132 333 M HA -0.125 4.347 4.480 -0.012 0.000 0.263 333 M C 2.109 178.433 176.300 0.040 0.000 1.065 333 M CA 1.117 56.474 55.300 0.096 0.000 1.122 333 M CB -0.171 32.533 32.600 0.173 0.000 1.365 333 M HN 0.017 nan 8.290 nan 0.000 0.411 334 V N 0.743 120.650 119.914 -0.012 0.000 2.343 334 V HA -0.293 3.820 4.120 -0.012 0.000 0.247 334 V C 2.375 178.451 176.094 -0.030 0.000 1.051 334 V CA 1.932 64.152 62.300 -0.134 0.000 1.036 334 V CB -0.818 30.686 31.823 -0.531 0.000 0.654 334 V HN 0.483 nan 8.190 nan 0.000 0.451 335 K N -0.111 120.245 120.400 -0.074 0.000 2.009 335 K HA -0.223 4.090 4.320 -0.012 0.000 0.210 335 K C 2.452 178.989 176.600 -0.105 0.000 1.049 335 K CA 1.523 57.774 56.287 -0.060 0.000 0.929 335 K CB -0.107 32.367 32.500 -0.044 0.000 0.714 335 K HN 0.228 nan 8.250 nan 0.000 0.440 336 R N 0.523 120.899 120.500 -0.207 0.000 2.073 336 R HA -0.007 4.325 4.340 -0.012 0.000 0.229 336 R C 2.398 178.347 176.300 -0.586 0.000 1.120 336 R CA 1.093 56.863 56.100 -0.550 0.000 0.967 336 R CB -0.621 29.164 30.300 -0.859 0.000 0.862 336 R HN 0.367 nan 8.270 nan 0.000 0.436 337 I N 0.142 120.567 120.570 -0.240 0.000 2.252 337 I HA -0.162 4.000 4.170 -0.012 0.000 0.245 337 I C 2.499 178.708 176.117 0.152 0.000 1.102 337 I CA 1.459 62.777 61.300 0.030 0.000 1.385 337 I CB -0.733 37.410 38.000 0.238 0.000 1.064 337 I HN 0.226 nan 8.210 nan 0.000 0.414 338 G N 0.863 109.773 108.800 0.183 0.000 2.476 338 G HA2 -0.263 3.689 3.960 -0.012 0.000 0.218 338 G HA3 -0.263 3.689 3.960 -0.012 0.000 0.218 338 G C 1.797 176.669 174.900 -0.048 0.000 1.164 338 G CA 0.624 45.782 45.100 0.096 0.000 0.768 338 G HN 0.306 nan 8.290 nan 0.000 0.560 339 R N 0.473 120.912 120.500 -0.102 0.000 2.148 339 R HA 0.071 4.404 4.340 -0.012 0.000 0.227 339 R C 2.921 179.113 176.300 -0.181 0.000 1.103 339 R CA 0.813 56.819 56.100 -0.156 0.000 0.983 339 R CB -0.291 29.903 30.300 -0.177 0.000 0.874 339 R HN 0.364 nan 8.270 nan 0.000 0.451 340 A N 0.989 123.706 122.820 -0.171 0.000 2.070 340 A HA 0.092 4.405 4.320 -0.012 0.000 0.220 340 A C 1.052 178.515 177.584 -0.202 0.000 1.159 340 A CA 1.247 53.222 52.037 -0.104 0.000 0.656 340 A CB -0.391 18.635 19.000 0.042 0.000 0.800 340 A HN 0.486 nan 8.150 nan 0.000 0.453 341 G N -2.990 105.579 108.800 -0.385 0.000 2.663 341 G HA2 -0.155 3.798 3.960 -0.012 0.000 0.686 341 G HA3 -0.155 3.798 3.960 -0.012 0.000 0.686 341 G C 0.047 174.530 174.900 -0.695 0.000 1.288 341 G CA 0.071 44.860 45.100 -0.518 0.000 0.836 341 G HN 0.556 nan 8.290 nan 0.000 0.584 342 H N 0.082 118.818 119.070 -0.556 0.000 2.457 342 H HA -0.082 4.466 4.556 -0.012 0.000 0.294 342 H C 2.682 177.863 175.328 -0.244 0.000 1.064 342 H CA 1.369 57.152 56.048 -0.441 0.000 1.330 342 H CB 0.241 29.877 29.762 -0.210 0.000 1.395 342 H HN 0.344 nan 8.280 nan 0.000 0.541 343 Q N 0.587 120.334 119.800 -0.088 0.000 2.084 343 Q HA -0.108 4.224 4.340 -0.012 0.000 0.202 343 Q C 2.671 178.620 176.000 -0.085 0.000 0.978 343 Q CA 0.858 56.619 55.803 -0.070 0.000 0.844 343 Q CB -0.533 28.163 28.738 -0.070 0.000 0.898 343 Q HN 0.346 nan 8.270 nan 0.000 0.426 344 V N 0.599 120.444 119.914 -0.116 0.000 2.343 344 V HA -0.280 3.832 4.120 -0.012 0.000 0.247 344 V C 2.062 178.092 176.094 -0.107 0.000 1.051 344 V CA 1.968 64.211 62.300 -0.094 0.000 1.036 344 V CB -0.751 31.040 31.823 -0.054 0.000 0.654 344 V HN 0.490 nan 8.190 nan 0.000 0.451 345 H N 0.104 119.044 119.070 -0.217 0.000 2.319 345 H HA -0.164 4.384 4.556 -0.012 0.000 0.299 345 H C 2.382 177.509 175.328 -0.335 0.000 1.092 345 H CA 1.450 57.291 56.048 -0.346 0.000 1.302 345 H CB -0.045 29.709 29.762 -0.014 0.000 1.373 345 H HN 0.401 nan 8.280 nan 0.000 0.497 346 N N 0.845 119.534 118.700 -0.019 0.000 2.149 346 N HA -0.120 4.613 4.740 -0.012 0.000 0.188 346 N C 1.900 177.353 175.510 -0.095 0.000 1.019 346 N CA 0.990 54.017 53.050 -0.039 0.000 0.857 346 N CB -0.249 38.227 38.487 -0.018 0.000 0.997 346 N HN 0.366 nan 8.380 nan 0.000 0.426 347 R N 0.282 120.710 120.500 -0.119 0.000 2.075 347 R HA 0.073 4.405 4.340 -0.012 0.000 0.232 347 R C 2.255 178.454 176.300 -0.168 0.000 1.126 347 R CA 0.649 56.679 56.100 -0.117 0.000 0.963 347 R CB -0.340 29.901 30.300 -0.099 0.000 0.858 347 R HN 0.195 nan 8.270 nan 0.000 0.435 348 L N 0.124 121.167 121.223 -0.300 0.000 2.017 348 L HA -0.172 4.160 4.340 -0.012 0.000 0.208 348 L C 2.685 179.378 176.870 -0.296 0.000 1.073 348 L CA 1.335 55.931 54.840 -0.406 0.000 0.745 348 L CB -0.584 40.962 42.059 -0.855 0.000 0.894 348 L HN 0.256 nan 8.230 nan 0.000 0.432 349 A N -0.509 122.148 122.820 -0.273 0.000 1.883 349 A HA -0.216 4.096 4.320 -0.012 0.000 0.217 349 A C 2.227 179.789 177.584 -0.036 0.000 1.186 349 A CA 1.601 53.617 52.037 -0.035 0.000 0.624 349 A CB -0.416 18.618 19.000 0.056 0.000 0.822 349 A HN 0.346 nan 8.150 nan 0.000 0.444 350 E N -0.410 119.756 120.200 -0.057 0.000 2.051 350 E HA -0.218 4.125 4.350 -0.012 0.000 0.192 350 E C 2.018 178.594 176.600 -0.040 0.000 0.991 350 E CA 1.455 57.830 56.400 -0.042 0.000 0.799 350 E CB -0.408 29.266 29.700 -0.044 0.000 0.748 350 E HN 0.859 nan 8.360 nan 0.000 0.449 351 E N 0.501 120.668 120.200 -0.055 0.000 2.031 351 E HA -0.178 4.165 4.350 -0.012 0.000 0.193 351 E C 2.307 178.886 176.600 -0.033 0.000 0.994 351 E CA 1.099 57.472 56.400 -0.045 0.000 0.800 351 E CB -0.173 29.493 29.700 -0.057 0.000 0.752 351 E HN 0.171 nan 8.360 nan 0.000 0.447 352 I N 0.542 121.091 120.570 -0.036 0.000 2.179 352 I HA -0.282 3.881 4.170 -0.012 0.000 0.242 352 I C 2.802 178.911 176.117 -0.012 0.000 1.088 352 I CA 1.340 62.629 61.300 -0.018 0.000 1.357 352 I CB -0.232 37.769 38.000 0.001 0.000 1.051 352 I HN 0.084 nan 8.210 nan 0.000 0.409 353 R N 0.437 120.930 120.500 -0.012 0.000 2.092 353 R HA -0.124 4.208 4.340 -0.012 0.000 0.231 353 R C 2.557 178.850 176.300 -0.012 0.000 1.119 353 R CA 1.745 57.838 56.100 -0.012 0.000 0.970 353 R CB -0.434 29.858 30.300 -0.014 0.000 0.864 353 R HN 0.475 nan 8.270 nan 0.000 0.440 354 S N 0.239 115.930 115.700 -0.013 0.000 2.406 354 S HA -0.058 4.404 4.470 -0.012 0.000 0.228 354 S C 2.128 176.724 174.600 -0.008 0.000 1.020 354 S CA 0.929 59.123 58.200 -0.011 0.000 0.965 354 S CB -0.349 62.843 63.200 -0.014 0.000 0.798 354 S HN 0.038 nan 8.310 nan 0.000 0.488 355 V N 2.143 122.052 119.914 -0.008 0.000 2.307 355 V HA -0.079 4.033 4.120 -0.012 0.000 0.245 355 V C 2.469 178.565 176.094 0.002 0.000 1.045 355 V CA 1.797 64.095 62.300 -0.003 0.000 1.024 355 V CB -0.709 31.112 31.823 -0.003 0.000 0.651 355 V HN 0.479 nan 8.190 nan 0.000 0.449 356 I N -0.164 120.407 120.570 0.002 0.000 2.286 356 I HA -0.265 3.898 4.170 -0.012 0.000 0.248 356 I C 2.574 178.694 176.117 0.004 0.000 1.115 356 I CA 1.710 63.015 61.300 0.008 0.000 1.392 356 I CB -0.382 37.622 38.000 0.007 0.000 1.065 356 I HN 0.273 nan 8.210 nan 0.000 0.418 357 K N 0.978 121.378 120.400 -0.001 0.000 2.057 357 K HA -0.211 4.102 4.320 -0.012 0.000 0.207 357 K C 2.323 178.922 176.600 -0.001 0.000 1.049 357 K CA 1.881 58.167 56.287 -0.002 0.000 0.931 357 K CB -0.106 32.391 32.500 -0.005 0.000 0.714 357 K HN 0.362 nan 8.250 nan 0.000 0.440 358 S N 0.244 115.944 115.700 -0.001 0.000 2.440 358 S HA -0.144 4.318 4.470 -0.012 0.000 0.238 358 S C 1.426 176.027 174.600 0.001 0.000 1.010 358 S CA 1.215 59.415 58.200 -0.000 0.000 0.972 358 S CB -0.280 62.919 63.200 -0.001 0.000 0.774 358 S HN 0.354 nan 8.310 nan 0.000 0.501 359 N N 0.645 119.347 118.700 0.003 0.000 2.279 359 N HA 0.183 4.916 4.740 -0.012 0.000 0.226 359 N C 0.779 176.291 175.510 0.004 0.000 1.126 359 N CA 0.515 53.567 53.050 0.004 0.000 0.846 359 N CB 0.041 38.534 38.487 0.009 0.000 1.050 359 N HN 0.643 nan 8.380 nan 0.000 0.502 360 G N 0.452 109.254 108.800 0.003 0.000 2.225 360 G HA2 -0.297 3.656 3.960 -0.012 0.000 0.267 360 G HA3 -0.297 3.656 3.960 -0.012 0.000 0.267 360 G C 0.872 175.775 174.900 0.005 0.000 1.024 360 G CA 0.407 45.508 45.100 0.003 0.000 0.784 360 G HN 0.644 nan 8.290 nan 0.000 0.507 361 G N -1.702 107.102 108.800 0.007 0.000 2.179 361 G HA2 -0.242 3.710 3.960 -0.012 0.000 0.260 361 G HA3 -0.242 3.710 3.960 -0.012 0.000 0.260 361 G C 0.061 174.973 174.900 0.021 0.000 0.977 361 G CA 0.773 45.880 45.100 0.011 0.000 0.641 361 G HN 0.952 nan 8.290 nan 0.000 0.533 362 E N 0.033 120.246 120.200 0.021 0.000 2.115 362 E HA 0.462 4.804 4.350 -0.012 0.000 0.282 362 E C -0.078 176.549 176.600 0.045 0.000 0.987 362 E CA -0.823 55.594 56.400 0.028 0.000 0.797 362 E CB 1.772 31.477 29.700 0.008 0.000 1.086 362 E HN 0.283 nan 8.360 nan 0.000 0.397 363 L N 3.974 125.251 121.223 0.089 0.000 2.313 363 L HA 0.243 4.576 4.340 -0.012 0.000 0.282 363 L C 0.025 176.995 176.870 0.167 0.000 1.092 363 L CA 0.338 55.270 54.840 0.154 0.000 0.831 363 L CB 0.552 42.733 42.059 0.204 0.000 1.159 363 L HN 0.548 nan 8.230 nan 0.000 0.442 364 T N 1.204 115.826 114.554 0.114 0.000 2.838 364 T HA 0.325 4.668 4.350 -0.012 0.000 0.292 364 T C 0.768 175.495 174.700 0.044 0.000 1.113 364 T CA -0.671 61.374 62.100 -0.091 0.000 1.008 364 T CB 1.038 69.843 68.868 -0.105 0.000 1.259 364 T HN 0.538 nan 8.240 nan 0.000 0.520 365 M N 1.391 120.942 119.600 -0.080 0.000 2.117 365 M HA 0.155 4.627 4.480 -0.012 0.000 0.262 365 M C 2.244 178.577 176.300 0.054 0.000 1.065 365 M CA 2.527 57.877 55.300 0.082 0.000 1.114 365 M CB -1.098 31.517 32.600 0.025 0.000 1.361 365 M HN 0.925 nan 8.290 nan 0.000 0.408 366 G N -0.999 107.807 108.800 0.009 0.000 2.418 366 G HA2 -0.148 3.804 3.960 -0.012 0.000 0.217 366 G HA3 -0.148 3.804 3.960 -0.012 0.000 0.217 366 G C 1.547 176.460 174.900 0.022 0.000 1.158 366 G CA 0.968 46.075 45.100 0.012 0.000 0.771 366 G HN 0.642 nan 8.290 nan 0.000 0.545 367 A N 0.930 123.767 122.820 0.027 0.000 1.902 367 A HA 0.011 4.324 4.320 -0.012 0.000 0.217 367 A C 2.389 179.993 177.584 0.034 0.000 1.181 367 A CA 1.335 53.390 52.037 0.031 0.000 0.623 367 A CB -0.383 18.641 19.000 0.039 0.000 0.818 367 A HN 0.385 nan 8.150 nan 0.000 0.443 368 I N -0.210 120.392 120.570 0.053 0.000 2.264 368 I HA -0.239 3.923 4.170 -0.012 0.000 0.248 368 I C 2.219 178.344 176.117 0.014 0.000 1.111 368 I CA 1.245 62.561 61.300 0.028 0.000 1.382 368 I CB -0.437 37.585 38.000 0.037 0.000 1.060 368 I HN 0.280 nan 8.210 nan 0.000 0.418 369 E N 1.095 121.311 120.200 0.026 0.000 2.267 369 E HA -0.209 4.134 4.350 -0.012 0.000 0.197 369 E C 1.957 178.571 176.600 0.023 0.000 0.998 369 E CA 1.056 57.472 56.400 0.027 0.000 0.830 369 E CB -0.202 29.518 29.700 0.032 0.000 0.751 369 E HN 0.499 nan 8.360 nan 0.000 0.491 370 K N -0.228 120.182 120.400 0.017 0.000 2.366 370 K HA 0.104 4.417 4.320 -0.012 0.000 0.198 370 K C 0.767 177.370 176.600 0.006 0.000 1.044 370 K CA 0.210 56.505 56.287 0.012 0.000 0.973 370 K CB 0.086 32.591 32.500 0.009 0.000 0.767 370 K HN 0.076 nan 8.250 nan 0.000 0.475 371 M N 1.558 121.159 119.600 0.001 0.000 3.213 371 M HA 0.054 4.526 4.480 -0.012 0.000 0.275 371 M C 0.329 176.625 176.300 -0.008 0.000 1.424 371 M CA 0.131 55.424 55.300 -0.012 0.000 1.561 371 M CB 0.395 32.980 32.600 -0.025 0.000 1.109 371 M HN 0.061 nan 8.290 nan 0.000 0.552 372 E N 0.824 121.027 120.200 0.005 0.000 2.077 372 E HA -0.209 4.133 4.350 -0.012 0.000 0.193 372 E C 1.770 178.385 176.600 0.025 0.000 0.989 372 E CA 1.127 57.543 56.400 0.026 0.000 0.800 372 E CB 0.067 29.785 29.700 0.030 0.000 0.746 372 E HN 0.542 nan 8.360 nan 0.000 0.452 373 L N 1.152 122.374 121.223 -0.002 0.000 2.093 373 L HA -0.118 4.215 4.340 -0.012 0.000 0.208 373 L C 2.232 179.091 176.870 -0.019 0.000 1.085 373 L CA 1.807 56.640 54.840 -0.012 0.000 0.755 373 L CB -0.637 41.396 42.059 -0.043 0.000 0.904 373 L HN 0.016 nan 8.230 nan 0.000 0.435 374 T N -0.330 114.201 114.554 -0.038 0.000 2.684 374 T HA -0.211 4.132 4.350 -0.012 0.000 0.267 374 T C 1.882 176.538 174.700 -0.073 0.000 1.036 374 T CA 1.796 63.864 62.100 -0.053 0.000 1.148 374 T CB -0.169 68.662 68.868 -0.061 0.000 0.863 374 T HN 0.341 nan 8.240 nan 0.000 0.436 375 K N 0.899 121.252 120.400 -0.077 0.000 2.057 375 K HA -0.065 4.247 4.320 -0.012 0.000 0.207 375 K C 2.783 179.315 176.600 -0.114 0.000 1.049 375 K CA 1.386 57.574 56.287 -0.165 0.000 0.931 375 K CB -0.320 32.139 32.500 -0.069 0.000 0.714 375 K HN 0.205 nan 8.250 nan 0.000 0.440 376 S N 0.645 116.396 115.700 0.085 0.000 2.368 376 S HA -0.097 4.365 4.470 -0.012 0.000 0.224 376 S C 2.032 176.746 174.600 0.190 0.000 1.029 376 S CA 0.942 59.300 58.200 0.263 0.000 0.988 376 S CB -0.121 63.208 63.200 0.214 0.000 0.838 376 S HN 0.073 nan 8.310 nan 0.000 0.462 377 V N 1.503 121.457 119.914 0.067 0.000 2.407 377 V HA -0.109 4.004 4.120 -0.012 0.000 0.248 377 V C 2.464 178.624 176.094 0.109 0.000 1.055 377 V CA 1.679 64.025 62.300 0.076 0.000 1.049 377 V CB -0.648 31.236 31.823 0.102 0.000 0.662 377 V HN 0.415 nan 8.190 nan 0.000 0.455 378 V N -1.113 118.799 119.914 -0.003 0.000 2.295 378 V HA -0.257 3.856 4.120 -0.012 0.000 0.246 378 V C 2.251 178.326 176.094 -0.031 0.000 1.049 378 V CA 2.000 64.258 62.300 -0.071 0.000 1.024 378 V CB -0.767 30.916 31.823 -0.233 0.000 0.648 378 V HN 0.499 nan 8.190 nan 0.000 0.447 379 Y N 0.560 120.838 120.300 -0.038 0.000 2.224 379 Y HA -0.195 4.348 4.550 -0.013 0.000 0.289 379 Y C 2.545 178.444 175.900 -0.003 0.000 1.146 379 Y CA 1.626 59.628 58.100 -0.164 0.000 1.182 379 Y CB -0.593 37.549 38.460 -0.531 0.000 0.983 379 Y HN 0.325 nan 8.280 nan 0.000 0.524 380 E N -0.539 119.846 120.200 0.309 0.000 2.106 380 E HA -0.142 4.201 4.350 -0.012 0.000 0.192 380 E C 2.163 178.919 176.600 0.259 0.000 0.984 380 E CA 1.369 57.890 56.400 0.201 0.000 0.806 380 E CB -0.510 29.029 29.700 -0.269 0.000 0.750 380 E HN 0.397 nan 8.360 nan 0.000 0.458 381 C N 0.006 119.531 119.300 0.375 0.000 2.413 381 C HA -0.090 4.363 4.460 -0.012 0.000 0.276 381 C C 2.556 177.720 174.990 0.290 0.000 1.248 381 C CA 0.759 60.042 59.018 0.442 0.000 1.742 381 C CB -1.100 26.816 27.740 0.292 0.000 2.017 381 C HN 0.446 nan 8.230 nan 0.000 0.481 382 L N 0.065 121.397 121.223 0.181 0.000 2.156 382 L HA -0.068 4.265 4.340 -0.012 0.000 0.208 382 L C 2.848 179.845 176.870 0.212 0.000 1.095 382 L CA 1.107 56.025 54.840 0.131 0.000 0.770 382 L CB -0.670 41.378 42.059 -0.017 0.000 0.914 382 L HN 0.335 nan 8.230 nan 0.000 0.439 383 R N -0.129 120.501 120.500 0.218 0.000 2.062 383 R HA -0.173 4.159 4.340 -0.012 0.000 0.229 383 R C 2.367 178.746 176.300 0.132 0.000 1.128 383 R CA 1.541 57.734 56.100 0.155 0.000 0.960 383 R CB -0.261 30.115 30.300 0.126 0.000 0.855 383 R HN 0.214 nan 8.270 nan 0.000 0.432 384 F N 1.010 121.014 119.950 0.089 0.000 2.206 384 F HA 0.027 4.547 4.527 -0.012 0.000 0.298 384 F C 0.317 176.176 175.800 0.098 0.000 1.090 384 F CA 1.178 59.242 58.000 0.105 0.000 1.323 384 F CB 0.478 39.639 39.000 0.267 0.000 1.028 384 F HN -0.030 nan 8.300 nan 0.000 0.492 385 E N 0.979 121.328 120.200 0.248 0.000 3.132 385 E HA 0.208 4.550 4.350 -0.012 0.000 0.241 385 E C -2.489 174.189 176.600 0.129 0.000 1.196 385 E CA -2.180 54.308 56.400 0.147 0.000 0.869 385 E CB 0.814 30.661 29.700 0.246 0.000 1.387 385 E HN -0.019 nan 8.360 nan 0.000 0.393 386 P HA -0.027 nan 4.420 nan 0.000 0.261 386 P C -2.034 175.347 177.300 0.135 0.000 1.183 386 P CA -0.850 62.331 63.100 0.136 0.000 0.761 386 P CB 0.340 32.086 31.700 0.076 0.000 0.785 387 P HA -0.079 nan 4.420 nan 0.000 0.219 387 P C 0.035 177.433 177.300 0.163 0.000 1.150 387 P CA 1.153 64.342 63.100 0.148 0.000 0.814 387 P CB 0.290 32.070 31.700 0.134 0.000 0.787 388 V N 0.854 120.891 119.914 0.206 0.000 2.334 388 V HA 0.145 4.257 4.120 -0.012 0.000 0.281 388 V C 1.386 177.581 176.094 0.169 0.000 1.016 388 V CA 0.091 62.510 62.300 0.199 0.000 0.832 388 V CB 0.820 32.787 31.823 0.239 0.000 0.999 388 V HN 0.119 nan 8.190 nan 0.000 0.439 389 T N 1.032 115.678 114.554 0.154 0.000 3.037 389 T HA 0.306 4.648 4.350 -0.012 0.000 0.251 389 T C 0.725 175.488 174.700 0.106 0.000 1.079 389 T CA 0.564 62.696 62.100 0.054 0.000 1.067 389 T CB 0.433 69.312 68.868 0.019 0.000 0.948 389 T HN 0.694 nan 8.240 nan 0.000 0.496 390 A N 1.378 124.333 122.820 0.226 0.000 2.258 390 A HA 0.745 5.058 4.320 -0.012 0.000 0.316 390 A C -0.655 177.023 177.584 0.158 0.000 1.279 390 A CA -0.689 51.499 52.037 0.252 0.000 0.876 390 A CB 0.757 20.094 19.000 0.562 0.000 1.170 390 A HN 0.348 nan 8.150 nan 0.000 0.520 391 Q N 0.851 120.596 119.800 -0.092 0.000 2.353 391 Q HA 0.658 4.991 4.340 -0.012 0.000 0.268 391 Q C -1.606 174.265 176.000 -0.215 0.000 1.045 391 Q CA -0.060 55.730 55.803 -0.022 0.000 0.811 391 Q CB 2.053 30.794 28.738 0.004 0.000 1.305 391 Q HN 0.735 nan 8.270 nan 0.000 0.447 392 Y N -0.426 119.862 120.300 -0.021 0.000 2.570 392 Y HA 0.901 5.444 4.550 -0.012 0.000 0.345 392 Y C 0.477 176.355 175.900 -0.037 0.000 1.014 392 Y CA -1.076 57.024 58.100 0.001 0.000 1.063 392 Y CB 2.767 41.281 38.460 0.090 0.000 1.272 392 Y HN 0.657 nan 8.280 nan 0.000 0.477 393 G N 1.325 110.196 108.800 0.118 0.000 2.759 393 G HA2 0.487 4.440 3.960 -0.012 0.000 0.297 393 G HA3 0.487 4.440 3.960 -0.012 0.000 0.297 393 G C -2.247 172.681 174.900 0.046 0.000 1.434 393 G CA -1.048 44.082 45.100 0.050 0.000 0.980 393 G HN 0.536 nan 8.290 nan 0.000 0.531 394 R N 1.488 122.011 120.500 0.037 0.000 2.265 394 R HA 0.627 4.960 4.340 -0.012 0.000 0.319 394 R C 0.584 176.888 176.300 0.006 0.000 1.006 394 R CA -0.433 55.683 56.100 0.027 0.000 0.880 394 R CB 1.052 31.367 30.300 0.025 0.000 1.077 394 R HN 0.749 nan 8.270 nan 0.000 0.454 395 A N 4.179 127.000 122.820 0.002 0.000 2.548 395 A HA 0.023 4.336 4.320 -0.012 0.000 0.247 395 A C 0.471 178.054 177.584 -0.002 0.000 1.067 395 A CA 0.306 52.340 52.037 -0.005 0.000 0.757 395 A CB 0.296 19.294 19.000 -0.003 0.000 0.996 395 A HN 0.964 nan 8.150 nan 0.000 0.504 396 K N 0.893 121.290 120.400 -0.005 0.000 2.314 396 K HA 0.006 4.319 4.320 -0.012 0.000 0.198 396 K C 0.487 177.086 176.600 -0.002 0.000 1.045 396 K CA 1.314 57.599 56.287 -0.003 0.000 0.988 396 K CB 0.032 32.529 32.500 -0.005 0.000 0.783 396 K HN 0.877 nan 8.250 nan 0.000 0.484 397 K N -0.282 120.117 120.400 -0.002 0.000 2.571 397 K HA 0.235 4.548 4.320 -0.012 0.000 0.289 397 K C -1.699 174.902 176.600 0.002 0.000 1.028 397 K CA -0.997 55.290 56.287 0.000 0.000 0.895 397 K CB 0.872 33.371 32.500 -0.000 0.000 1.534 397 K HN -0.328 nan 8.250 nan 0.000 0.421 398 D N 1.241 121.643 120.400 0.004 0.000 2.458 398 D HA 0.221 4.854 4.640 -0.012 0.000 0.243 398 D C -0.338 175.965 176.300 0.005 0.000 1.146 398 D CA 0.351 54.355 54.000 0.007 0.000 0.877 398 D CB 0.388 41.193 40.800 0.008 0.000 1.176 398 D HN 0.348 nan 8.370 nan 0.000 0.461 399 L N 0.965 122.193 121.223 0.008 0.000 2.354 399 L HA 0.545 4.878 4.340 -0.012 0.000 0.264 399 L C -0.531 176.348 176.870 0.016 0.000 1.008 399 L CA -1.262 53.582 54.840 0.006 0.000 0.819 399 L CB 2.098 44.156 42.059 -0.002 0.000 1.339 399 L HN -0.020 nan 8.230 nan 0.000 0.420 400 V N 3.006 122.928 119.914 0.013 0.000 2.334 400 V HA 0.428 4.541 4.120 -0.012 0.000 0.281 400 V C -0.046 176.063 176.094 0.025 0.000 1.016 400 V CA -0.272 62.040 62.300 0.021 0.000 0.832 400 V CB 1.563 33.389 31.823 0.004 0.000 0.999 400 V HN 0.469 nan 8.190 nan 0.000 0.439 401 I N 4.352 124.959 120.570 0.061 0.000 2.321 401 I HA 0.381 4.543 4.170 -0.012 0.000 0.291 401 I C 0.334 176.512 176.117 0.103 0.000 0.998 401 I CA -0.349 60.988 61.300 0.062 0.000 1.227 401 I CB 1.368 39.403 38.000 0.058 0.000 1.368 401 I HN 0.609 nan 8.210 nan 0.000 0.466 402 E N 4.716 124.941 120.200 0.042 0.000 2.227 402 E HA 0.305 4.647 4.350 -0.012 0.000 0.282 402 E C -0.516 176.100 176.600 0.026 0.000 1.015 402 E CA -0.198 56.218 56.400 0.025 0.000 0.823 402 E CB 2.189 31.881 29.700 -0.013 0.000 1.081 402 E HN 0.524 nan 8.360 nan 0.000 0.396 403 S N 1.112 116.855 115.700 0.073 0.000 2.713 403 S HA 0.172 4.635 4.470 -0.012 0.000 0.296 403 S C 1.060 175.621 174.600 -0.065 0.000 1.114 403 S CA -0.509 57.701 58.200 0.017 0.000 0.997 403 S CB 0.575 63.927 63.200 0.252 0.000 1.249 403 S HN 0.584 nan 8.310 nan 0.000 0.534 404 H N 0.765 119.886 119.070 0.085 0.000 2.357 404 H HA 0.056 4.604 4.556 -0.012 0.000 0.301 404 H C 0.450 175.798 175.328 0.034 0.000 1.082 404 H CA 1.572 57.648 56.048 0.047 0.000 1.342 404 H CB 0.101 29.887 29.762 0.040 0.000 1.389 404 H HN 0.558 nan 8.280 nan 0.000 0.511 405 D N -0.798 119.694 120.400 0.152 0.000 2.500 405 D HA 0.391 5.023 4.640 -0.012 0.000 0.217 405 D C 0.294 176.592 176.300 -0.004 0.000 1.159 405 D CA 0.185 54.231 54.000 0.076 0.000 0.828 405 D CB 1.349 42.201 40.800 0.086 0.000 1.039 405 D HN 0.191 nan 8.370 nan 0.000 0.512 406 A N 0.416 123.204 122.820 -0.054 0.000 2.609 406 A HA 0.757 5.069 4.320 -0.012 0.000 0.291 406 A C -1.507 175.851 177.584 -0.377 0.000 1.096 406 A CA -0.501 51.372 52.037 -0.272 0.000 0.684 406 A CB 1.625 20.349 19.000 -0.461 0.000 1.282 406 A HN 0.036 nan 8.150 nan 0.000 0.412 407 A N -0.008 122.520 122.820 -0.486 0.000 2.330 407 A HA 0.937 5.250 4.320 -0.012 0.000 0.329 407 A C -1.243 175.966 177.584 -0.626 0.000 1.135 407 A CA -0.400 51.413 52.037 -0.373 0.000 0.817 407 A CB 0.599 19.503 19.000 -0.160 0.000 1.269 407 A HN 0.965 nan 8.150 nan 0.000 0.469 408 F N 0.284 120.223 119.950 -0.020 0.000 2.578 408 F HA 0.451 4.971 4.527 -0.012 0.000 0.311 408 F C 0.234 176.022 175.800 -0.019 0.000 1.094 408 F CA -0.509 57.480 58.000 -0.018 0.000 0.923 408 F CB 2.492 41.479 39.000 -0.021 0.000 1.230 408 F HN 0.410 nan 8.300 nan 0.000 0.450 409 K N 2.799 123.291 120.400 0.154 0.000 2.213 409 K HA 0.664 4.976 4.320 -0.012 0.000 0.270 409 K C -0.930 175.718 176.600 0.081 0.000 1.002 409 K CA -0.820 55.518 56.287 0.085 0.000 0.868 409 K CB 2.074 34.601 32.500 0.045 0.000 1.093 409 K HN 0.507 nan 8.250 nan 0.000 0.454 410 V N -0.152 119.795 119.914 0.056 0.000 2.628 410 V HA 0.498 4.610 4.120 -0.012 0.000 0.306 410 V C -0.439 175.671 176.094 0.026 0.000 1.045 410 V CA -1.085 61.239 62.300 0.038 0.000 0.905 410 V CB 1.684 33.521 31.823 0.023 0.000 0.997 410 V HN 0.531 nan 8.190 nan 0.000 0.436 411 K N 2.743 123.158 120.400 0.025 0.000 2.144 411 K HA 0.640 4.952 4.320 -0.012 0.000 0.270 411 K C 0.452 177.060 176.600 0.013 0.000 1.005 411 K CA 0.130 56.428 56.287 0.019 0.000 0.932 411 K CB 1.794 34.307 32.500 0.021 0.000 1.021 411 K HN 1.176 nan 8.250 nan 0.000 0.462 412 A N 0.769 123.594 122.820 0.009 0.000 2.587 412 A HA 0.281 4.594 4.320 -0.012 0.000 0.235 412 A C 1.257 178.845 177.584 0.006 0.000 1.044 412 A CA 1.359 53.400 52.037 0.006 0.000 0.754 412 A CB -0.692 18.311 19.000 0.004 0.000 0.968 412 A HN 0.942 nan 8.150 nan 0.000 0.509 413 G N 1.307 110.110 108.800 0.006 0.000 2.241 413 G HA2 -0.203 3.750 3.960 -0.012 0.000 0.244 413 G HA3 -0.203 3.750 3.960 -0.012 0.000 0.244 413 G C 0.113 175.018 174.900 0.009 0.000 0.998 413 G CA 0.362 45.465 45.100 0.005 0.000 0.621 413 G HN 0.903 nan 8.290 nan 0.000 0.519 414 E N 0.291 120.500 120.200 0.014 0.000 2.392 414 E HA 0.396 4.739 4.350 -0.012 0.000 0.264 414 E C 0.305 176.923 176.600 0.030 0.000 1.024 414 E CA -0.239 56.175 56.400 0.022 0.000 0.903 414 E CB 0.749 30.466 29.700 0.029 0.000 0.963 414 E HN 0.274 nan 8.360 nan 0.000 0.432 415 M N 4.145 123.772 119.600 0.046 0.000 2.120 415 M HA 0.212 4.684 4.480 -0.012 0.000 0.354 415 M C -1.415 174.939 176.300 0.091 0.000 1.287 415 M CA 0.078 55.429 55.300 0.084 0.000 1.103 415 M CB 0.184 32.852 32.600 0.114 0.000 1.623 415 M HN 0.360 nan 8.290 nan 0.000 0.471 416 L N 5.599 126.861 121.223 0.065 0.000 2.334 416 L HA 0.566 4.899 4.340 -0.012 0.000 0.275 416 L C -1.163 175.700 176.870 -0.011 0.000 1.036 416 L CA -0.916 53.920 54.840 -0.007 0.000 0.807 416 L CB 1.345 43.346 42.059 -0.097 0.000 1.231 416 L HN 0.706 nan 8.230 nan 0.000 0.438 417 Y N 0.736 120.871 120.300 -0.274 0.000 2.470 417 Y HA 0.704 5.246 4.550 -0.012 0.000 0.341 417 Y C -0.491 175.141 175.900 -0.447 0.000 1.021 417 Y CA -0.742 57.063 58.100 -0.490 0.000 1.025 417 Y CB 2.229 40.391 38.460 -0.497 0.000 1.266 417 Y HN 0.506 nan 8.280 nan 0.000 0.448 418 G N 3.829 111.776 108.800 -1.423 0.000 2.590 418 G HA2 0.360 4.313 3.960 -0.012 0.000 0.310 418 G HA3 0.360 4.313 3.960 -0.012 0.000 0.310 418 G C -2.545 171.763 174.900 -0.988 0.000 1.347 418 G CA -0.708 43.792 45.100 -1.000 0.000 0.963 418 G HN 0.639 nan 8.290 nan 0.000 0.494 419 Y N 2.221 122.074 120.300 -0.746 0.000 2.518 419 Y HA 0.231 4.773 4.550 -0.013 0.000 0.344 419 Y C 1.635 177.444 175.900 -0.152 0.000 0.982 419 Y CA -0.498 57.340 58.100 -0.437 0.000 1.234 419 Y CB 1.300 39.368 38.460 -0.654 0.000 1.114 419 Y HN 0.702 nan 8.280 nan 0.000 0.515 420 Q N 5.533 125.107 119.800 -0.376 0.000 2.112 420 Q HA -0.149 4.184 4.340 -0.012 0.000 0.206 420 Q C -0.899 174.788 176.000 -0.522 0.000 0.987 420 Q CA 1.898 57.395 55.803 -0.511 0.000 0.858 420 Q CB -0.518 28.039 28.738 -0.301 0.000 0.905 420 Q HN 0.554 nan 8.270 nan 0.000 0.420 421 P HA -0.154 nan 4.420 nan 0.000 0.219 421 P C 0.787 177.960 177.300 -0.211 0.000 1.146 421 P CA 1.127 63.998 63.100 -0.382 0.000 0.808 421 P CB -0.045 31.412 31.700 -0.406 0.000 0.779 422 L N -1.813 119.325 121.223 -0.142 0.000 2.313 422 L HA -0.014 4.318 4.340 -0.012 0.000 0.214 422 L C 2.300 179.147 176.870 -0.039 0.000 1.119 422 L CA 0.933 55.776 54.840 0.005 0.000 0.809 422 L CB -0.718 41.418 42.059 0.129 0.000 0.933 422 L HN -0.037 nan 8.230 nan 0.000 0.449 423 A N -0.225 122.491 122.820 -0.174 0.000 1.975 423 A HA -0.108 4.204 4.320 -0.012 0.000 0.215 423 A C 2.326 179.877 177.584 -0.055 0.000 1.170 423 A CA 1.587 53.515 52.037 -0.182 0.000 0.656 423 A CB -0.535 18.106 19.000 -0.598 0.000 0.821 423 A HN 0.429 nan 8.150 nan 0.000 0.449 424 T N -3.522 110.982 114.554 -0.083 0.000 3.065 424 T HA 0.144 4.486 4.350 -0.012 0.000 0.252 424 T C 1.273 175.998 174.700 0.042 0.000 1.099 424 T CA 0.259 62.399 62.100 0.067 0.000 1.063 424 T CB -0.108 68.755 68.868 -0.008 0.000 0.948 424 T HN 0.377 nan 8.240 nan 0.000 0.506 425 R N 1.532 122.029 120.500 -0.005 0.000 2.609 425 R HA 0.220 4.553 4.340 -0.012 0.000 0.326 425 R C -0.420 175.935 176.300 0.092 0.000 1.090 425 R CA -0.345 55.754 56.100 -0.001 0.000 1.072 425 R CB 0.112 30.345 30.300 -0.111 0.000 1.330 425 R HN 0.299 nan 8.270 nan 0.000 0.572 426 D N 2.456 122.951 120.400 0.159 0.000 2.346 426 D HA 0.021 4.654 4.640 -0.012 0.000 0.260 426 D C -1.315 175.046 176.300 0.102 0.000 1.252 426 D CA -2.104 51.970 54.000 0.123 0.000 0.895 426 D CB 1.389 42.272 40.800 0.139 0.000 1.097 426 D HN 0.037 nan 8.370 nan 0.000 0.489 427 P HA -0.074 nan 4.420 nan 0.000 0.234 427 P C 0.524 177.791 177.300 -0.055 0.000 1.167 427 P CA 0.656 63.771 63.100 0.025 0.000 0.763 427 P CB 0.300 32.009 31.700 0.015 0.000 0.835 428 K N -0.870 119.440 120.400 -0.151 0.000 2.444 428 K HA 0.193 4.506 4.320 -0.012 0.000 0.193 428 K C 1.650 178.103 176.600 -0.245 0.000 1.024 428 K CA 0.348 56.455 56.287 -0.300 0.000 1.077 428 K CB 0.163 32.208 32.500 -0.759 0.000 0.833 428 K HN 0.246 nan 8.250 nan 0.000 0.517 429 I N -1.023 119.427 120.570 -0.200 0.000 3.673 429 I HA 0.084 4.246 4.170 -0.012 0.000 0.281 429 I C -0.141 175.697 176.117 -0.466 0.000 1.182 429 I CA 0.038 61.099 61.300 -0.397 0.000 1.391 429 I CB 0.616 38.292 38.000 -0.539 0.000 1.383 429 I HN -0.125 nan 8.210 nan 0.000 0.456 430 F N 2.362 122.257 119.950 -0.092 0.000 2.458 430 F HA 0.254 4.774 4.527 -0.012 0.000 0.336 430 F C 0.138 175.906 175.800 -0.053 0.000 1.114 430 F CA -1.510 56.453 58.000 -0.061 0.000 0.987 430 F CB 0.739 39.723 39.000 -0.027 0.000 1.130 430 F HN 0.017 nan 8.300 nan 0.000 0.458 431 D N 1.432 121.910 120.400 0.129 0.000 2.360 431 D HA 0.144 4.777 4.640 -0.012 0.000 0.242 431 D C 0.031 176.377 176.300 0.077 0.000 1.184 431 D CA -0.471 53.569 54.000 0.066 0.000 0.930 431 D CB 0.370 41.183 40.800 0.022 0.000 1.161 431 D HN 0.596 nan 8.370 nan 0.000 0.447 432 R N -0.126 120.403 120.500 0.048 0.000 3.301 432 R HA -0.187 4.145 4.340 -0.012 0.000 0.249 432 R C 1.071 177.415 176.300 0.073 0.000 0.964 432 R CA 0.529 56.656 56.100 0.046 0.000 0.653 432 R CB -1.897 28.413 30.300 0.016 0.000 1.043 432 R HN 0.564 nan 8.270 nan 0.000 0.454 433 A N 0.232 123.106 122.820 0.091 0.000 1.972 433 A HA -0.166 4.146 4.320 -0.012 0.000 0.219 433 A C 1.407 179.054 177.584 0.105 0.000 1.169 433 A CA 1.550 53.646 52.037 0.099 0.000 0.635 433 A CB 0.057 19.125 19.000 0.112 0.000 0.810 433 A HN 0.381 nan 8.150 nan 0.000 0.446 434 D N -0.608 119.875 120.400 0.139 0.000 2.342 434 D HA 0.116 4.748 4.640 -0.012 0.000 0.221 434 D C 0.149 176.707 176.300 0.430 0.000 1.101 434 D CA 0.092 54.227 54.000 0.224 0.000 0.837 434 D CB 0.242 41.123 40.800 0.134 0.000 0.938 434 D HN 0.691 nan 8.370 nan 0.000 0.508 435 E N 0.384 120.775 120.200 0.318 0.000 2.179 435 E HA 0.168 4.511 4.350 -0.012 0.000 0.275 435 E C -0.984 175.676 176.600 0.099 0.000 0.945 435 E CA -0.742 55.771 56.400 0.188 0.000 0.792 435 E CB 1.233 30.976 29.700 0.072 0.000 1.125 435 E HN -0.168 nan 8.360 nan 0.000 0.397 436 F N 5.367 125.091 119.950 -0.375 0.000 2.462 436 F HA 0.227 4.746 4.527 -0.012 0.000 0.360 436 F C -0.978 174.693 175.800 -0.215 0.000 1.134 436 F CA -0.312 57.389 58.000 -0.497 0.000 1.148 436 F CB 0.509 39.054 39.000 -0.759 0.000 1.147 436 F HN 0.149 nan 8.300 nan 0.000 0.550 437 V N 10.056 129.676 119.914 -0.491 0.000 2.293 437 V HA 0.179 4.291 4.120 -0.012 0.000 0.275 437 V C -1.642 174.172 176.094 -0.467 0.000 1.021 437 V CA -1.347 60.747 62.300 -0.344 0.000 0.815 437 V CB 1.102 32.786 31.823 -0.231 0.000 1.025 437 V HN 0.631 nan 8.190 nan 0.000 0.448 438 P HA -0.196 nan 4.420 nan 0.000 0.216 438 P C 1.255 178.468 177.300 -0.145 0.000 1.153 438 P CA 1.167 64.119 63.100 -0.248 0.000 0.858 438 P CB 0.263 31.932 31.700 -0.051 0.000 0.789 439 E N -0.401 119.725 120.200 -0.123 0.000 2.437 439 E HA -0.047 4.295 4.350 -0.012 0.000 0.189 439 E C 1.732 178.271 176.600 -0.102 0.000 1.054 439 E CA -0.019 56.338 56.400 -0.071 0.000 0.874 439 E CB -0.555 29.110 29.700 -0.059 0.000 1.011 439 E HN 0.206 nan 8.360 nan 0.000 0.474 440 R N 0.351 120.725 120.500 -0.210 0.000 2.105 440 R HA -0.110 4.222 4.340 -0.012 0.000 0.239 440 R C 0.666 176.687 176.300 -0.464 0.000 1.135 440 R CA 1.552 57.400 56.100 -0.419 0.000 0.967 440 R CB -0.142 29.726 30.300 -0.720 0.000 0.861 440 R HN 0.136 nan 8.270 nan 0.000 0.442 441 F N 0.002 119.979 119.950 0.045 0.000 2.641 441 F HA 0.215 4.735 4.527 -0.012 0.000 0.302 441 F C 0.083 175.929 175.800 0.077 0.000 1.098 441 F CA -0.428 57.621 58.000 0.082 0.000 1.318 441 F CB 0.601 39.682 39.000 0.136 0.000 1.035 441 F HN -0.257 nan 8.300 nan 0.000 0.551 442 V N 0.976 120.977 119.914 0.146 0.000 2.555 442 V HA 0.582 4.695 4.120 -0.012 0.000 0.286 442 V C 0.752 176.892 176.094 0.077 0.000 1.044 442 V CA 0.043 62.405 62.300 0.105 0.000 1.026 442 V CB 0.250 32.103 31.823 0.051 0.000 0.981 442 V HN 0.558 nan 8.190 nan 0.000 0.480 443 G N 3.871 112.718 108.800 0.078 0.000 2.712 443 G HA2 -0.168 3.785 3.960 -0.012 0.000 0.683 443 G HA3 -0.168 3.785 3.960 -0.012 0.000 0.683 443 G C 0.478 175.415 174.900 0.063 0.000 1.320 443 G CA 0.280 45.413 45.100 0.056 0.000 0.847 443 G HN 0.870 nan 8.290 nan 0.000 0.553 444 E N -0.332 119.895 120.200 0.045 0.000 2.058 444 E HA -0.205 4.138 4.350 -0.012 0.000 0.194 444 E C 2.045 178.673 176.600 0.046 0.000 0.997 444 E CA 2.026 58.451 56.400 0.043 0.000 0.801 444 E CB -0.103 29.614 29.700 0.029 0.000 0.746 444 E HN 0.487 nan 8.360 nan 0.000 0.450 445 E N -0.202 120.021 120.200 0.038 0.000 2.047 445 E HA -0.073 4.270 4.350 -0.012 0.000 0.191 445 E C 1.896 178.528 176.600 0.053 0.000 0.987 445 E CA 1.445 57.866 56.400 0.035 0.000 0.799 445 E CB -0.735 28.975 29.700 0.017 0.000 0.752 445 E HN 0.398 nan 8.360 nan 0.000 0.449 446 G N 0.423 109.257 108.800 0.057 0.000 2.440 446 G HA2 -0.311 3.642 3.960 -0.012 0.000 0.218 446 G HA3 -0.311 3.642 3.960 -0.012 0.000 0.218 446 G C 1.379 176.416 174.900 0.228 0.000 1.154 446 G CA 0.949 46.100 45.100 0.086 0.000 0.767 446 G HN 0.321 nan 8.290 nan 0.000 0.552 447 E N 0.299 120.606 120.200 0.179 0.000 2.204 447 E HA -0.099 4.243 4.350 -0.012 0.000 0.195 447 E C 2.484 179.147 176.600 0.106 0.000 0.990 447 E CA 0.772 57.264 56.400 0.153 0.000 0.821 447 E CB -0.050 29.709 29.700 0.099 0.000 0.750 447 E HN 0.424 nan 8.360 nan 0.000 0.477 448 K N 0.474 120.930 120.400 0.093 0.000 2.147 448 K HA -0.111 4.201 4.320 -0.012 0.000 0.205 448 K C 1.947 178.597 176.600 0.083 0.000 1.049 448 K CA 0.830 57.152 56.287 0.059 0.000 0.936 448 K CB -0.079 32.448 32.500 0.046 0.000 0.722 448 K HN 0.156 nan 8.250 nan 0.000 0.446 449 L N 1.026 122.365 121.223 0.193 0.000 2.456 449 L HA -0.095 4.238 4.340 -0.012 0.000 0.224 449 L C 1.880 178.973 176.870 0.371 0.000 1.148 449 L CA 0.362 55.389 54.840 0.313 0.000 0.825 449 L CB -0.372 41.934 42.059 0.411 0.000 0.937 449 L HN 0.169 nan 8.230 nan 0.000 0.450 450 L N 0.195 121.513 121.223 0.159 0.000 2.265 450 L HA -0.183 4.150 4.340 -0.012 0.000 0.215 450 L C 2.783 179.591 176.870 -0.102 0.000 1.117 450 L CA 1.012 55.778 54.840 -0.124 0.000 0.782 450 L CB -0.533 41.302 42.059 -0.372 0.000 0.914 450 L HN 0.418 nan 8.230 nan 0.000 0.441 451 R N -0.534 119.883 120.500 -0.138 0.000 2.241 451 R HA -0.175 4.157 4.340 -0.012 0.000 0.224 451 R C 1.071 177.210 176.300 -0.268 0.000 1.101 451 R CA 1.555 57.509 56.100 -0.244 0.000 0.995 451 R CB -0.630 29.471 30.300 -0.331 0.000 0.870 451 R HN 0.453 nan 8.270 nan 0.000 0.463 452 H N -0.337 118.790 119.070 0.095 0.000 2.586 452 H HA 0.273 4.822 4.556 -0.012 0.000 0.273 452 H C -0.516 174.990 175.328 0.297 0.000 0.997 452 H CA -0.427 55.715 56.048 0.157 0.000 1.177 452 H CB 0.989 30.744 29.762 -0.011 0.000 1.471 452 H HN -0.092 nan 8.280 nan 0.000 0.538 453 V N 2.410 122.490 119.914 0.277 0.000 2.385 453 V HA 0.061 4.173 4.120 -0.012 0.000 0.269 453 V C 0.566 176.726 176.094 0.111 0.000 1.043 453 V CA 0.102 62.523 62.300 0.202 0.000 0.906 453 V CB 1.099 32.949 31.823 0.044 0.000 0.995 453 V HN 0.472 nan 8.190 nan 0.000 0.467 454 L N 5.071 126.364 121.223 0.117 0.000 3.014 454 L HA 0.125 4.457 4.340 -0.012 0.000 0.263 454 L C 1.913 178.779 176.870 -0.006 0.000 1.207 454 L CA -0.133 54.730 54.840 0.038 0.000 1.017 454 L CB -0.073 42.063 42.059 0.129 0.000 1.360 454 L HN 0.877 nan 8.230 nan 0.000 0.560 455 W N 0.912 122.247 121.300 0.058 0.000 2.331 455 W HA -0.196 4.456 4.660 -0.013 0.000 0.291 455 W C 1.532 178.119 176.519 0.112 0.000 1.214 455 W CA 1.301 58.697 57.345 0.085 0.000 1.228 455 W CB -1.034 28.486 29.460 0.099 0.000 1.135 455 W HN 0.376 nan 8.180 nan 0.000 0.537 456 S N 0.825 115.804 115.700 -1.201 0.000 2.671 456 S HA 0.014 4.476 4.470 -0.012 0.000 0.220 456 S C 0.700 175.006 174.600 -0.491 0.000 0.951 456 S CA 0.446 57.855 58.200 -1.317 0.000 0.932 456 S CB -1.072 61.149 63.200 -1.633 0.000 0.777 456 S HN 0.377 nan 8.310 nan 0.000 0.508 457 N N 0.278 118.833 118.700 -0.241 0.000 2.758 457 N HA -0.089 4.643 4.740 -0.012 0.000 0.248 457 N C -0.107 175.066 175.510 -0.562 0.000 1.076 457 N CA 1.076 54.089 53.050 -0.062 0.000 0.696 457 N CB -1.336 37.212 38.487 0.101 0.000 0.979 457 N HN 0.977 nan 8.380 nan 0.000 0.550 458 G N -1.779 106.443 108.800 -0.963 0.000 2.451 458 G HA2 0.480 4.432 3.960 -0.012 0.000 0.292 458 G HA3 0.480 4.432 3.960 -0.012 0.000 0.292 458 G C -3.324 171.097 174.900 -0.799 0.000 1.427 458 G CA -0.766 43.476 45.100 -1.430 0.000 0.792 458 G HN 0.058 nan 8.290 nan 0.000 0.498 459 P HA 0.205 nan 4.420 nan 0.000 0.268 459 P C 0.441 177.608 177.300 -0.222 0.000 1.205 459 P CA -0.038 62.922 63.100 -0.232 0.000 0.771 459 P CB 1.272 32.887 31.700 -0.142 0.000 0.858 460 E N 2.020 122.122 120.200 -0.164 0.000 2.267 460 E HA -0.173 4.170 4.350 -0.012 0.000 0.197 460 E C 1.264 177.803 176.600 -0.102 0.000 0.998 460 E CA 1.947 58.274 56.400 -0.121 0.000 0.830 460 E CB -0.795 28.828 29.700 -0.130 0.000 0.751 460 E HN 0.500 nan 8.360 nan 0.000 0.491 461 T N -2.469 112.015 114.554 -0.118 0.000 3.118 461 T HA 0.066 4.409 4.350 -0.012 0.000 0.260 461 T C 0.640 175.297 174.700 -0.071 0.000 1.139 461 T CA 0.146 62.195 62.100 -0.086 0.000 1.085 461 T CB -0.015 68.799 68.868 -0.089 0.000 0.934 461 T HN 0.045 nan 8.240 nan 0.000 0.518 462 E N 0.965 121.108 120.200 -0.095 0.000 2.232 462 E HA 0.470 4.812 4.350 -0.012 0.000 0.265 462 E C -0.824 175.730 176.600 -0.077 0.000 1.001 462 E CA -0.745 55.603 56.400 -0.086 0.000 0.870 462 E CB 1.454 31.086 29.700 -0.113 0.000 1.175 462 E HN 0.094 nan 8.360 nan 0.000 0.407 463 T N 2.940 117.459 114.554 -0.058 0.000 2.797 463 T HA 0.334 4.676 4.350 -0.012 0.000 0.279 463 T C -2.468 172.215 174.700 -0.027 0.000 0.991 463 T CA -1.634 60.438 62.100 -0.046 0.000 0.979 463 T CB 1.311 70.149 68.868 -0.051 0.000 0.943 463 T HN 0.246 nan 8.240 nan 0.000 0.444 464 P HA 0.244 nan 4.420 nan 0.000 0.268 464 P C -0.263 177.145 177.300 0.179 0.000 1.205 464 P CA -0.128 63.038 63.100 0.110 0.000 0.771 464 P CB 0.425 32.259 31.700 0.223 0.000 0.858 465 T N -2.598 112.104 114.554 0.245 0.000 2.841 465 T HA 0.299 4.642 4.350 -0.012 0.000 0.296 465 T C 1.058 175.941 174.700 0.306 0.000 1.166 465 T CA -0.472 61.791 62.100 0.271 0.000 1.007 465 T CB 0.927 69.876 68.868 0.135 0.000 1.253 465 T HN 0.132 nan 8.240 nan 0.000 0.511 466 V N -0.964 119.117 119.914 0.279 0.000 2.867 466 V HA 0.215 4.328 4.120 -0.012 0.000 0.260 466 V C 2.050 178.308 176.094 0.273 0.000 1.099 466 V CA 1.848 64.261 62.300 0.189 0.000 1.122 466 V CB -1.459 30.436 31.823 0.120 0.000 0.708 466 V HN 1.071 nan 8.190 nan 0.000 0.490 467 G N 1.342 110.255 108.800 0.187 0.000 2.777 467 G HA2 0.086 4.039 3.960 -0.012 0.000 0.211 467 G HA3 0.086 4.039 3.960 -0.012 0.000 0.211 467 G C 0.506 175.459 174.900 0.089 0.000 1.149 467 G CA 0.433 45.606 45.100 0.121 0.000 0.785 467 G HN 0.784 nan 8.290 nan 0.000 0.536 468 N N -1.375 117.404 118.700 0.132 0.000 2.619 468 N HA 0.385 5.117 4.740 -0.012 0.000 0.294 468 N C 0.070 175.651 175.510 0.118 0.000 1.279 468 N CA -0.972 52.129 53.050 0.086 0.000 0.867 468 N CB 1.018 39.543 38.487 0.064 0.000 1.329 468 N HN -0.305 nan 8.380 nan 0.000 0.557 469 K N -0.540 119.908 120.400 0.080 0.000 2.514 469 K HA 0.136 4.449 4.320 -0.012 0.000 0.207 469 K C -0.256 176.395 176.600 0.085 0.000 1.035 469 K CA -0.167 56.182 56.287 0.104 0.000 1.113 469 K CB -0.034 32.511 32.500 0.074 0.000 0.846 469 K HN 0.671 nan 8.250 nan 0.000 0.491 470 Q N 0.706 120.530 119.800 0.040 0.000 2.392 470 Q HA 0.013 4.346 4.340 -0.012 0.000 0.262 470 Q C -0.285 175.726 176.000 0.017 0.000 1.003 470 Q CA -0.092 55.688 55.803 -0.039 0.000 0.888 470 Q CB 0.905 29.581 28.738 -0.102 0.000 1.260 470 Q HN 0.285 nan 8.270 nan 0.000 0.435 471 C N 3.919 123.200 119.300 -0.032 0.000 2.419 471 C HA 0.057 4.509 4.460 -0.012 0.000 0.398 471 C C 1.668 176.736 174.990 0.130 0.000 1.498 471 C CA 0.388 59.438 59.018 0.054 0.000 1.494 471 C CB -1.239 26.497 27.740 -0.008 0.000 2.485 471 C HN 0.928 nan 8.230 nan 0.000 0.608 472 A N 4.645 127.553 122.820 0.146 0.000 2.019 472 A HA 0.079 4.391 4.320 -0.012 0.000 0.219 472 A C 2.005 179.778 177.584 0.316 0.000 1.164 472 A CA 1.801 53.964 52.037 0.209 0.000 0.644 472 A CB -0.620 18.343 19.000 -0.063 0.000 0.805 472 A HN 1.453 nan 8.150 nan 0.000 0.449 473 G N -1.011 107.965 108.800 0.293 0.000 3.448 473 G HA2 0.157 4.109 3.960 -0.012 0.000 0.261 473 G HA3 0.157 4.109 3.960 -0.012 0.000 0.261 473 G C 1.053 176.252 174.900 0.498 0.000 1.173 473 G CA 0.496 45.820 45.100 0.374 0.000 0.835 473 G HN 0.548 nan 8.290 nan 0.000 0.534 474 K N 0.719 121.355 120.400 0.393 0.000 2.034 474 K HA -0.187 4.126 4.320 -0.012 0.000 0.214 474 K C 1.605 178.510 176.600 0.509 0.000 1.051 474 K CA 1.937 58.486 56.287 0.437 0.000 0.931 474 K CB -0.002 32.580 32.500 0.137 0.000 0.715 474 K HN 0.135 nan 8.250 nan 0.000 0.446 475 D N -0.354 120.256 120.400 0.350 0.000 2.178 475 D HA -0.137 4.495 4.640 -0.012 0.000 0.202 475 D C 1.677 178.163 176.300 0.310 0.000 0.974 475 D CA 0.768 54.941 54.000 0.289 0.000 0.841 475 D CB -0.221 40.697 40.800 0.198 0.000 0.953 475 D HN 0.242 nan 8.370 nan 0.000 0.478 476 F N 1.476 121.567 119.950 0.234 0.000 2.134 476 F HA -0.204 4.315 4.527 -0.012 0.000 0.299 476 F C 2.164 178.089 175.800 0.209 0.000 1.097 476 F CA 1.003 59.143 58.000 0.233 0.000 1.264 476 F CB -0.141 39.032 39.000 0.287 0.000 1.001 476 F HN -0.240 nan 8.300 nan 0.000 0.479 477 V N -0.287 119.865 119.914 0.397 0.000 2.295 477 V HA -0.300 3.813 4.120 -0.012 0.000 0.246 477 V C 2.374 178.434 176.094 -0.057 0.000 1.049 477 V CA 1.757 64.151 62.300 0.157 0.000 1.024 477 V CB -0.767 31.121 31.823 0.110 0.000 0.648 477 V HN 0.279 nan 8.190 nan 0.000 0.447 478 V N -0.277 119.651 119.914 0.022 0.000 2.407 478 V HA -0.235 3.877 4.120 -0.012 0.000 0.248 478 V C 2.348 178.349 176.094 -0.156 0.000 1.055 478 V CA 2.027 64.280 62.300 -0.078 0.000 1.049 478 V CB -0.570 31.286 31.823 0.055 0.000 0.662 478 V HN 0.520 nan 8.190 nan 0.000 0.455 479 L N 1.180 122.320 121.223 -0.138 0.000 1.976 479 L HA -0.134 4.199 4.340 -0.012 0.000 0.209 479 L C 2.580 179.194 176.870 -0.427 0.000 1.071 479 L CA 2.715 57.412 54.840 -0.238 0.000 0.746 479 L CB -0.768 41.183 42.059 -0.179 0.000 0.890 479 L HN 0.309 nan 8.230 nan 0.000 0.432 480 V N -1.993 117.623 119.914 -0.497 0.000 2.490 480 V HA -0.140 3.972 4.120 -0.012 0.000 0.250 480 V C 2.528 178.418 176.094 -0.340 0.000 1.061 480 V CA 1.499 63.456 62.300 -0.573 0.000 1.064 480 V CB -1.988 29.593 31.823 -0.404 0.000 0.670 480 V HN 0.498 nan 8.190 nan 0.000 0.461 481 A N 0.947 123.682 122.820 -0.141 0.000 1.877 481 A HA -0.192 4.120 4.320 -0.012 0.000 0.216 481 A C 2.413 179.867 177.584 -0.217 0.000 1.186 481 A CA 2.126 54.100 52.037 -0.104 0.000 0.620 481 A CB -0.631 18.322 19.000 -0.078 0.000 0.822 481 A HN 0.576 nan 8.150 nan 0.000 0.443 482 R N -0.522 119.814 120.500 -0.273 0.000 2.083 482 R HA -0.085 4.247 4.340 -0.012 0.000 0.237 482 R C 2.075 178.164 176.300 -0.351 0.000 1.137 482 R CA 1.623 57.558 56.100 -0.276 0.000 0.951 482 R CB -0.570 29.573 30.300 -0.261 0.000 0.851 482 R HN 0.521 nan 8.270 nan 0.000 0.434 483 L N -0.451 120.420 121.223 -0.587 0.000 2.131 483 L HA -0.189 4.144 4.340 -0.012 0.000 0.210 483 L C 2.300 178.842 176.870 -0.547 0.000 1.092 483 L CA 0.903 55.252 54.840 -0.817 0.000 0.759 483 L CB -0.413 40.688 42.059 -1.596 0.000 0.903 483 L HN 0.160 nan 8.230 nan 0.000 0.435 484 F N 0.477 120.042 119.950 -0.642 0.000 2.102 484 F HA -0.179 4.341 4.527 -0.012 0.000 0.298 484 F C 2.268 177.929 175.800 -0.231 0.000 1.105 484 F CA 1.479 59.283 58.000 -0.326 0.000 1.239 484 F CB -0.458 38.050 39.000 -0.821 0.000 0.991 484 F HN -0.256 nan 8.300 nan 0.000 0.474 485 V N 0.755 120.486 119.914 -0.304 0.000 2.343 485 V HA -0.299 3.813 4.120 -0.012 0.000 0.247 485 V C 2.507 178.533 176.094 -0.114 0.000 1.051 485 V CA 2.035 64.197 62.300 -0.229 0.000 1.036 485 V CB -0.672 31.123 31.823 -0.047 0.000 0.654 485 V HN 0.345 nan 8.190 nan 0.000 0.451 486 I N -0.315 120.180 120.570 -0.126 0.000 2.163 486 I HA -0.206 3.957 4.170 -0.012 0.000 0.243 486 I C 2.683 178.733 176.117 -0.112 0.000 1.085 486 I CA 1.400 62.649 61.300 -0.086 0.000 1.347 486 I CB -0.434 37.494 38.000 -0.120 0.000 1.044 486 I HN 0.276 nan 8.210 nan 0.000 0.408 487 E N 0.775 120.909 120.200 -0.110 0.000 2.085 487 E HA -0.189 4.154 4.350 -0.012 0.000 0.194 487 E C 2.258 178.641 176.600 -0.362 0.000 0.994 487 E CA 1.320 57.669 56.400 -0.086 0.000 0.801 487 E CB -0.310 29.511 29.700 0.203 0.000 0.743 487 E HN 0.533 nan 8.360 nan 0.000 0.453 488 I N -0.187 120.042 120.570 -0.568 0.000 2.127 488 I HA -0.268 3.895 4.170 -0.012 0.000 0.241 488 I C 1.976 177.641 176.117 -0.754 0.000 1.075 488 I CA 1.343 62.085 61.300 -0.929 0.000 1.334 488 I CB -0.288 36.984 38.000 -1.213 0.000 1.040 488 I HN 0.001 nan 8.210 nan 0.000 0.405 489 F N 0.671 120.470 119.950 -0.251 0.000 2.789 489 F HA 0.045 4.565 4.527 -0.012 0.000 0.300 489 F C 2.438 178.133 175.800 -0.175 0.000 1.132 489 F CA 0.061 57.961 58.000 -0.168 0.000 1.404 489 F CB -0.211 38.719 39.000 -0.118 0.000 1.114 489 F HN 0.035 nan 8.300 nan 0.000 0.584 490 R N 0.472 120.918 120.500 -0.089 0.000 2.189 490 R HA 0.016 4.348 4.340 -0.012 0.000 0.218 490 R C 1.774 177.940 176.300 -0.223 0.000 1.074 490 R CA 0.965 56.997 56.100 -0.115 0.000 0.991 490 R CB -0.329 29.917 30.300 -0.091 0.000 0.883 490 R HN 0.224 nan 8.270 nan 0.000 0.457 491 R N -0.711 119.531 120.500 -0.430 0.000 2.175 491 R HA 0.162 4.495 4.340 -0.012 0.000 0.202 491 R C -0.302 175.519 176.300 -0.798 0.000 1.018 491 R CA 0.519 56.181 56.100 -0.729 0.000 1.029 491 R CB 0.421 29.983 30.300 -1.230 0.000 0.959 491 R HN 0.107 nan 8.270 nan 0.000 0.480 492 Y N -0.332 119.828 120.300 -0.234 0.000 2.425 492 Y HA 0.202 4.744 4.550 -0.012 0.000 0.344 492 Y C 0.336 176.232 175.900 -0.006 0.000 0.969 492 Y CA -1.425 56.568 58.100 -0.177 0.000 1.052 492 Y CB 1.582 39.856 38.460 -0.310 0.000 1.215 492 Y HN -0.183 nan 8.280 nan 0.000 0.451 493 D N 0.762 121.269 120.400 0.179 0.000 2.149 493 D HA -0.009 4.624 4.640 -0.012 0.000 0.201 493 D C 0.200 176.642 176.300 0.237 0.000 0.972 493 D CA 1.503 55.601 54.000 0.163 0.000 0.835 493 D CB 0.288 41.128 40.800 0.066 0.000 0.966 493 D HN 0.490 nan 8.370 nan 0.000 0.476 494 S N -1.455 114.366 115.700 0.201 0.000 2.627 494 S HA 0.585 5.048 4.470 -0.012 0.000 0.268 494 S C -1.303 173.387 174.600 0.151 0.000 1.130 494 S CA -1.186 57.145 58.200 0.217 0.000 0.819 494 S CB 1.109 64.252 63.200 -0.094 0.000 1.100 494 S HN 0.119 nan 8.310 nan 0.000 0.465 495 F N -1.056 119.004 119.950 0.183 0.000 2.686 495 F HA 0.889 5.409 4.527 -0.012 0.000 0.311 495 F C -1.879 174.107 175.800 0.311 0.000 1.128 495 F CA -0.865 57.182 58.000 0.079 0.000 0.946 495 F CB 0.712 39.669 39.000 -0.071 0.000 1.336 495 F HN 0.490 nan 8.300 nan 0.000 0.457 496 D N 2.144 122.842 120.400 0.497 0.000 2.342 496 D HA 0.684 5.317 4.640 -0.012 0.000 0.243 496 D C -0.509 176.024 176.300 0.389 0.000 1.019 496 D CA -0.151 54.075 54.000 0.377 0.000 0.864 496 D CB 2.582 43.528 40.800 0.243 0.000 1.315 496 D HN 0.852 nan 8.370 nan 0.000 0.468 497 I N -2.856 117.853 120.570 0.232 0.000 2.785 497 I HA 0.629 4.791 4.170 -0.012 0.000 0.302 497 I C -0.783 175.356 176.117 0.036 0.000 1.069 497 I CA -0.901 60.450 61.300 0.086 0.000 1.045 497 I CB 2.541 40.554 38.000 0.022 0.000 1.236 497 I HN 0.053 nan 8.210 nan 0.000 0.429 498 E N 3.527 123.725 120.200 -0.003 0.000 2.238 498 E HA 0.641 4.984 4.350 -0.012 0.000 0.267 498 E C -1.173 175.417 176.600 -0.017 0.000 0.887 498 E CA -1.012 55.389 56.400 0.002 0.000 0.769 498 E CB 3.176 32.886 29.700 0.017 0.000 1.187 498 E HN 0.630 nan 8.360 nan 0.000 0.416 499 V N -0.942 118.969 119.914 -0.005 0.000 2.876 499 V HA 0.984 5.097 4.120 -0.012 0.000 0.312 499 V C -0.306 175.795 176.094 0.012 0.000 1.085 499 V CA -0.337 61.960 62.300 -0.004 0.000 0.945 499 V CB 1.719 33.538 31.823 -0.007 0.000 1.017 499 V HN 0.751 nan 8.190 nan 0.000 0.428 500 G N 1.729 110.540 108.800 0.019 0.000 2.866 500 G HA2 0.764 4.716 3.960 -0.012 0.000 0.289 500 G HA3 0.764 4.716 3.960 -0.012 0.000 0.289 500 G C -0.386 174.536 174.900 0.036 0.000 1.396 500 G CA -0.087 45.029 45.100 0.028 0.000 0.848 500 G HN 1.416 nan 8.290 nan 0.000 0.515 501 T N -2.349 112.230 114.554 0.042 0.000 2.927 501 T HA 0.714 5.057 4.350 -0.012 0.000 0.281 501 T C -0.029 174.702 174.700 0.051 0.000 0.998 501 T CA -0.515 61.615 62.100 0.050 0.000 1.019 501 T CB 1.700 70.600 68.868 0.054 0.000 1.061 501 T HN 0.865 nan 8.240 nan 0.000 0.518 502 S N 0.456 116.191 115.700 0.058 0.000 2.541 502 S HA 0.533 4.996 4.470 -0.012 0.000 0.271 502 S C -2.129 172.512 174.600 0.070 0.000 1.133 502 S CA -1.459 56.776 58.200 0.058 0.000 0.876 502 S CB 1.430 64.661 63.200 0.052 0.000 1.105 502 S HN 0.549 nan 8.310 nan 0.000 0.470 503 P HA -0.085 nan 4.420 nan 0.000 0.218 503 P C 0.802 178.165 177.300 0.106 0.000 1.150 503 P CA 1.352 64.506 63.100 0.091 0.000 0.841 503 P CB 0.122 31.875 31.700 0.087 0.000 0.784 504 L N -4.099 117.176 121.223 0.086 0.000 2.425 504 L HA 0.341 4.674 4.340 -0.012 0.000 0.215 504 L C 1.742 178.665 176.870 0.089 0.000 1.065 504 L CA 0.888 55.779 54.840 0.086 0.000 0.842 504 L CB -0.358 41.730 42.059 0.047 0.000 1.033 504 L HN 0.064 nan 8.230 nan 0.000 0.474 505 G N -1.806 107.041 108.800 0.077 0.000 3.507 505 G HA2 0.305 4.257 3.960 -0.012 0.000 0.162 505 G HA3 0.305 4.257 3.960 -0.012 0.000 0.162 505 G C -0.906 174.038 174.900 0.074 0.000 1.230 505 G CA -0.002 45.148 45.100 0.083 0.000 1.412 505 G HN -0.037 nan 8.290 nan 0.000 0.723 506 S N -0.286 115.454 115.700 0.068 0.000 2.568 506 S HA 0.705 5.168 4.470 -0.012 0.000 0.293 506 S C -0.343 174.292 174.600 0.058 0.000 1.089 506 S CA -0.146 58.089 58.200 0.059 0.000 0.945 506 S CB 1.748 64.980 63.200 0.053 0.000 1.077 506 S HN 1.180 nan 8.310 nan 0.000 0.485 507 S N 1.088 116.817 115.700 0.048 0.000 2.525 507 S HA 0.825 5.288 4.470 -0.012 0.000 0.290 507 S C -0.873 173.746 174.600 0.031 0.000 1.152 507 S CA -0.512 57.718 58.200 0.049 0.000 1.072 507 S CB 0.931 64.156 63.200 0.041 0.000 1.027 507 S HN 0.465 nan 8.310 nan 0.000 0.500 508 V N 3.531 123.465 119.914 0.034 0.000 2.733 508 V HA 0.507 4.619 4.120 -0.012 0.000 0.306 508 V C -1.205 174.853 176.094 -0.060 0.000 1.084 508 V CA -0.886 61.386 62.300 -0.046 0.000 0.905 508 V CB 2.151 33.897 31.823 -0.127 0.000 1.010 508 V HN 0.975 nan 8.190 nan 0.000 0.424 509 N N 2.969 121.612 118.700 -0.095 0.000 2.361 509 N HA 0.588 5.321 4.740 -0.012 0.000 0.302 509 N C -0.989 174.434 175.510 -0.146 0.000 1.074 509 N CA -0.374 52.645 53.050 -0.051 0.000 0.850 509 N CB 2.002 40.502 38.487 0.022 0.000 1.228 509 N HN 0.453 nan 8.380 nan 0.000 0.491 510 F N 0.605 120.582 119.950 0.045 0.000 2.427 510 F HA 0.117 4.636 4.527 -0.012 0.000 0.352 510 F C 1.826 177.645 175.800 0.033 0.000 1.100 510 F CA -0.203 57.807 58.000 0.016 0.000 1.191 510 F CB 0.948 39.915 39.000 -0.055 0.000 1.128 510 F HN 0.508 nan 8.300 nan 0.000 0.533 511 S N -0.141 115.697 115.700 0.229 0.000 2.523 511 S HA 0.222 4.685 4.470 -0.012 0.000 0.217 511 S C 0.117 174.796 174.600 0.132 0.000 0.996 511 S CA 0.227 58.517 58.200 0.150 0.000 0.921 511 S CB -0.092 63.174 63.200 0.109 0.000 0.829 511 S HN 0.551 nan 8.310 nan 0.000 0.495 512 S N 0.448 116.246 115.700 0.163 0.000 2.537 512 S HA 0.684 5.147 4.470 -0.012 0.000 0.271 512 S C -1.431 173.176 174.600 0.013 0.000 1.148 512 S CA -0.963 57.284 58.200 0.078 0.000 0.868 512 S CB 1.117 64.362 63.200 0.076 0.000 1.115 512 S HN 0.255 nan 8.310 nan 0.000 0.461 513 L N 2.296 123.432 121.223 -0.145 0.000 2.427 513 L HA 0.514 4.846 4.340 -0.012 0.000 0.264 513 L C -0.167 176.589 176.870 -0.190 0.000 0.989 513 L CA -0.566 54.011 54.840 -0.437 0.000 0.865 513 L CB 1.617 43.172 42.059 -0.841 0.000 1.209 513 L HN 0.666 nan 8.230 nan 0.000 0.430 514 R N 3.630 124.090 120.500 -0.066 0.000 2.308 514 R HA 0.260 4.593 4.340 -0.012 0.000 0.325 514 R C -0.275 176.117 176.300 0.153 0.000 1.161 514 R CA -0.745 55.376 56.100 0.035 0.000 1.022 514 R CB 0.637 30.930 30.300 -0.012 0.000 1.091 514 R HN 0.350 nan 8.270 nan 0.000 0.497 515 K N 1.767 122.266 120.400 0.165 0.000 2.469 515 K HA 0.050 4.362 4.320 -0.012 0.000 0.274 515 K C 0.674 177.294 176.600 0.033 0.000 0.983 515 K CA 0.065 56.428 56.287 0.127 0.000 0.974 515 K CB 0.646 33.184 32.500 0.064 0.000 0.913 515 K HN 0.561 nan 8.250 nan 0.000 0.493 516 A N 0.000 122.799 122.820 -0.035 0.000 2.254 516 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 516 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 516 A CB 0.000 18.955 19.000 -0.075 0.000 0.831 516 A HN 0.000 nan 8.150 nan 0.000 0.486