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 2nt1_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARPcIPKSFG YSSVVcVcNA TYcDSFDPPT FPALGTFSRY ESTRSGRRME DATA SEQUENCE LSMGPIQANH TGTGLLLTLQ PEQKFQKVKG FGGAMTDAAA LNILALSPPA DATA SEQUENCE QNLLLKSYFS EEGIGYNIIR VPMASCDFSI RTYTYADTPD DFQLHNFSLP DATA SEQUENCE EEDTKLKIPL IHRALQLAQR PVSLLASPWT SPTWLKTNGA VNGKGSLKGQ DATA SEQUENCE PGDIYHQTWA RYFVKFLDAY AEHKLQFWAV TAENEPSAGL LSGYPFQCLG DATA SEQUENCE FTPEHQRDFI ARDLGPTLAN STHHNVRLLM LDDQRLLLPH WAKVVLTDPE DATA SEQUENCE AAKYVHGIAV HWYLDFLAPA KATLGETHRL FPNTMLFASE ACVGSKFWEQ DATA SEQUENCE SVRLGSWDRG MQYSHSIITN LLYHVVGWTD WNLALNPEGG PNWVRNFVDS DATA SEQUENCE PIIVDITKDT FYKQPMFYHL GHFSKFIPEG SQRVGLVASQ KNDLDAVALM DATA SEQUENCE HPDGSAVVVV LNRSSKDVPL TIKDPAVGFL ETISPGYSIH TYLWHRQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.547 177.584 -0.062 0.000 1.274 1 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 1 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 2 R N 1.365 121.786 120.500 -0.131 0.000 2.312 2 R HA 0.516 4.853 4.340 -0.005 0.000 0.311 2 R C -2.712 173.545 176.300 -0.072 0.000 1.004 2 R CA -1.806 54.215 56.100 -0.132 0.000 0.902 2 R CB 1.136 31.204 30.300 -0.388 0.000 1.073 2 R HN 0.403 nan 8.270 nan 0.000 0.457 3 P HA 0.012 nan 4.420 nan 0.000 0.274 3 P C 0.116 177.481 177.300 0.108 0.000 1.246 3 P CA -0.572 62.559 63.100 0.053 0.000 0.795 3 P CB 0.612 32.348 31.700 0.059 0.000 1.006 4 c N 3.025 121.655 118.600 0.050 0.000 2.634 4 c HA 0.149 4.716 4.570 -0.005 0.000 0.418 4 c C 0.640 174.764 174.090 0.057 0.000 1.373 4 c CA -0.496 55.870 56.329 0.061 0.000 1.756 4 c CB -1.932 40.574 42.510 -0.006 0.000 2.589 4 c HN 0.262 nan 8.230 nan 0.000 0.602 5 I N 9.513 130.118 120.570 0.059 0.000 2.281 5 I HA 0.270 4.437 4.170 -0.005 0.000 0.293 5 I C -1.639 174.480 176.117 0.004 0.000 1.085 5 I CA -2.124 59.158 61.300 -0.030 0.000 1.257 5 I CB 0.441 38.358 38.000 -0.138 0.000 1.430 5 I HN 0.573 nan 8.210 nan 0.000 0.489 6 P HA 0.248 nan 4.420 nan 0.000 0.275 6 P C -0.630 176.677 177.300 0.012 0.000 1.227 6 P CA -0.446 62.665 63.100 0.019 0.000 0.781 6 P CB 1.622 33.322 31.700 -0.000 0.000 0.906 7 K N 1.179 121.607 120.400 0.047 0.000 2.513 7 K HA 0.403 4.719 4.320 -0.005 0.000 0.251 7 K C -1.037 175.564 176.600 0.002 0.000 0.939 7 K CA -0.591 55.686 56.287 -0.016 0.000 0.793 7 K CB 1.782 34.274 32.500 -0.014 0.000 1.241 7 K HN 0.331 nan 8.250 nan 0.000 0.431 8 S N 3.124 118.752 115.700 -0.120 0.000 2.480 8 S HA 0.467 4.933 4.470 -0.005 0.000 0.286 8 S C -0.441 174.002 174.600 -0.262 0.000 1.180 8 S CA -0.534 57.624 58.200 -0.071 0.000 1.075 8 S CB 0.257 63.412 63.200 -0.075 0.000 0.996 8 S HN 0.519 nan 8.310 nan 0.000 0.487 9 F N 2.771 122.688 119.950 -0.056 0.000 2.708 9 F HA 0.385 4.909 4.527 -0.005 0.000 0.300 9 F C 1.641 177.291 175.800 -0.249 0.000 1.118 9 F CA 0.045 57.987 58.000 -0.096 0.000 1.307 9 F CB 0.585 39.569 39.000 -0.027 0.000 0.986 9 F HN 0.885 nan 8.300 nan 0.000 0.522 10 G N -0.675 108.052 108.800 -0.121 0.000 2.132 10 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.234 10 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.234 10 G C -0.048 174.610 174.900 -0.403 0.000 0.989 10 G CA -0.288 44.651 45.100 -0.270 0.000 0.676 10 G HN 0.382 nan 8.290 nan 0.000 0.522 11 Y N 0.163 120.513 120.300 0.084 0.000 2.612 11 Y HA 0.492 5.039 4.550 -0.005 0.000 0.334 11 Y C 2.152 178.087 175.900 0.060 0.000 1.227 11 Y CA -0.036 58.108 58.100 0.073 0.000 1.356 11 Y CB 0.643 39.154 38.460 0.085 0.000 1.534 11 Y HN 0.202 nan 8.280 nan 0.000 0.576 12 S N -1.368 114.481 115.700 0.248 0.000 2.453 12 S HA -0.001 4.466 4.470 -0.005 0.000 0.231 12 S C 0.708 175.362 174.600 0.089 0.000 1.005 12 S CA 0.826 59.094 58.200 0.114 0.000 0.949 12 S CB -0.105 63.138 63.200 0.071 0.000 0.774 12 S HN 0.428 nan 8.310 nan 0.000 0.510 13 S N -0.344 115.463 115.700 0.178 0.000 2.851 13 S HA 0.715 5.181 4.470 -0.005 0.000 0.317 13 S C -0.720 173.987 174.600 0.179 0.000 1.144 13 S CA -0.302 57.988 58.200 0.150 0.000 0.862 13 S CB 1.293 64.648 63.200 0.259 0.000 1.259 13 S HN 0.648 nan 8.310 nan 0.000 0.564 14 V N 1.002 121.012 119.914 0.160 0.000 2.834 14 V HA 0.890 5.007 4.120 -0.005 0.000 0.313 14 V C 0.254 176.477 176.094 0.214 0.000 1.060 14 V CA -0.633 61.763 62.300 0.161 0.000 0.989 14 V CB 0.913 32.790 31.823 0.089 0.000 1.041 14 V HN 0.786 nan 8.190 nan 0.000 0.459 15 V N -0.042 120.005 119.914 0.221 0.000 2.997 15 V HA 0.617 4.734 4.120 -0.005 0.000 0.311 15 V C 0.178 176.402 176.094 0.216 0.000 1.066 15 V CA -0.531 61.913 62.300 0.239 0.000 1.039 15 V CB 1.114 33.065 31.823 0.213 0.000 1.081 15 V HN 1.074 nan 8.190 nan 0.000 0.467 16 c N 2.688 121.429 118.600 0.235 0.000 2.295 16 c HA 0.633 5.200 4.570 -0.005 0.000 0.331 16 c C 0.312 174.489 174.090 0.145 0.000 1.280 16 c CA -0.643 55.788 56.329 0.170 0.000 1.746 16 c CB 0.144 42.767 42.510 0.188 0.000 2.328 16 c HN 0.757 nan 8.230 nan 0.000 0.521 17 V N 3.408 123.388 119.914 0.109 0.000 2.432 17 V HA 0.343 4.460 4.120 -0.005 0.000 0.271 17 V C 0.294 176.297 176.094 -0.151 0.000 1.046 17 V CA -0.078 62.252 62.300 0.049 0.000 0.945 17 V CB 0.323 32.206 31.823 0.101 0.000 0.992 17 V HN 1.062 nan 8.190 nan 0.000 0.471 18 c N 5.214 123.530 118.600 -0.473 0.000 2.779 18 c HA 0.876 5.443 4.570 -0.005 0.000 0.314 18 c C 0.198 173.860 174.090 -0.713 0.000 1.231 18 c CA -0.566 55.347 56.329 -0.692 0.000 1.652 18 c CB 1.742 43.412 42.510 -1.400 0.000 2.198 18 c HN 1.114 nan 8.230 nan 0.000 0.483 19 N N -0.072 118.382 118.700 -0.409 0.000 3.588 19 N HA 0.441 5.178 4.740 -0.005 0.000 0.340 19 N C 0.092 175.583 175.510 -0.031 0.000 1.609 19 N CA -0.015 52.921 53.050 -0.190 0.000 0.811 19 N CB 0.114 38.532 38.487 -0.116 0.000 2.184 19 N HN 0.502 nan 8.380 nan 0.000 0.577 20 A N -1.115 121.713 122.820 0.014 0.000 2.067 20 A HA 0.078 4.395 4.320 -0.005 0.000 0.217 20 A C 1.408 179.016 177.584 0.040 0.000 1.156 20 A CA 2.204 54.268 52.037 0.045 0.000 0.683 20 A CB -1.117 17.904 19.000 0.035 0.000 0.808 20 A HN 0.876 nan 8.150 nan 0.000 0.455 21 T N -6.075 108.504 114.554 0.042 0.000 3.003 21 T HA 0.355 4.701 4.350 -0.005 0.000 0.261 21 T C -0.159 174.595 174.700 0.090 0.000 1.003 21 T CA -0.098 62.035 62.100 0.055 0.000 0.917 21 T CB -0.137 68.764 68.868 0.054 0.000 1.084 21 T HN 0.279 nan 8.240 nan 0.000 0.522 22 Y N 0.291 120.552 120.300 -0.065 0.000 2.358 22 Y HA 0.560 5.107 4.550 -0.005 0.000 0.324 22 Y C -1.514 174.307 175.900 -0.131 0.000 1.123 22 Y CA -1.498 56.552 58.100 -0.083 0.000 1.067 22 Y CB 1.513 39.921 38.460 -0.087 0.000 1.230 22 Y HN 0.300 nan 8.280 nan 0.000 0.429 23 c N 6.462 124.831 118.600 -0.384 0.000 2.797 23 c HA 0.449 5.016 4.570 -0.005 0.000 0.306 23 c C -1.163 172.665 174.090 -0.437 0.000 1.207 23 c CA -0.763 55.407 56.329 -0.265 0.000 1.507 23 c CB 0.883 43.320 42.510 -0.123 0.000 2.028 23 c HN 0.905 nan 8.230 nan 0.000 0.475 24 D N 3.056 123.327 120.400 -0.215 0.000 2.424 24 D HA 0.387 5.024 4.640 -0.005 0.000 0.244 24 D C -0.085 176.058 176.300 -0.261 0.000 1.134 24 D CA 0.341 54.220 54.000 -0.203 0.000 0.881 24 D CB 1.054 41.824 40.800 -0.051 0.000 1.191 24 D HN 0.743 nan 8.370 nan 0.000 0.445 25 S N 0.328 115.828 115.700 -0.334 0.000 2.776 25 S HA 0.707 5.174 4.470 -0.005 0.000 0.292 25 S C -0.984 173.324 174.600 -0.487 0.000 1.187 25 S CA -1.045 56.944 58.200 -0.351 0.000 0.834 25 S CB 0.876 63.984 63.200 -0.153 0.000 1.199 25 S HN 0.384 nan 8.310 nan 0.000 0.514 26 F N 0.911 120.878 119.950 0.028 0.000 2.507 26 F HA 0.514 5.038 4.527 -0.005 0.000 0.327 26 F C 0.380 176.190 175.800 0.018 0.000 1.068 26 F CA -0.815 57.210 58.000 0.042 0.000 0.965 26 F CB 0.982 40.008 39.000 0.044 0.000 1.192 26 F HN 0.452 nan 8.300 nan 0.000 0.476 27 D N 2.087 122.621 120.400 0.224 0.000 2.362 27 D HA 0.184 4.821 4.640 -0.005 0.000 0.242 27 D C -2.298 174.066 176.300 0.106 0.000 1.132 27 D CA -1.109 52.961 54.000 0.116 0.000 0.907 27 D CB 0.431 41.276 40.800 0.075 0.000 1.195 27 D HN 0.088 nan 8.370 nan 0.000 0.429 28 P HA 0.084 nan 4.420 nan 0.000 0.265 28 P C -2.421 174.874 177.300 -0.008 0.000 1.187 28 P CA -0.679 62.441 63.100 0.034 0.000 0.766 28 P CB -0.374 31.343 31.700 0.028 0.000 0.820 29 P HA 0.061 nan 4.420 nan 0.000 0.261 29 P C -0.723 176.433 177.300 -0.239 0.000 1.183 29 P CA 0.738 63.745 63.100 -0.154 0.000 0.761 29 P CB 0.192 31.907 31.700 0.026 0.000 0.785 30 T N 3.733 117.975 114.554 -0.520 0.000 3.011 30 T HA 0.518 4.865 4.350 -0.005 0.000 0.303 30 T C -0.893 173.505 174.700 -0.503 0.000 0.997 30 T CA -0.217 61.687 62.100 -0.327 0.000 1.007 30 T CB 0.293 69.065 68.868 -0.160 0.000 1.017 30 T HN -0.006 nan 8.240 nan 0.000 0.443 31 F N 3.841 123.851 119.950 0.100 0.000 2.520 31 F HA 0.600 5.124 4.527 -0.005 0.000 0.322 31 F C -1.685 174.056 175.800 -0.098 0.000 1.103 31 F CA -2.151 55.881 58.000 0.054 0.000 0.926 31 F CB 1.177 40.277 39.000 0.167 0.000 1.154 31 F HN 0.322 nan 8.300 nan 0.000 0.453 32 P HA 0.390 nan 4.420 nan 0.000 0.275 32 P C -0.741 176.415 177.300 -0.240 0.000 1.266 32 P CA -0.490 62.553 63.100 -0.095 0.000 0.793 32 P CB 0.669 32.335 31.700 -0.058 0.000 1.074 33 A N 0.639 123.390 122.820 -0.115 0.000 2.448 33 A HA 0.145 4.461 4.320 -0.005 0.000 0.239 33 A C 0.349 177.910 177.584 -0.038 0.000 1.080 33 A CA -0.392 51.608 52.037 -0.062 0.000 0.779 33 A CB -0.569 18.427 19.000 -0.007 0.000 1.026 33 A HN 0.647 nan 8.150 nan 0.000 0.499 34 L N 1.253 122.511 121.223 0.058 0.000 2.559 34 L HA 0.372 4.709 4.340 -0.005 0.000 0.282 34 L C 1.313 178.220 176.870 0.062 0.000 1.232 34 L CA 2.268 57.173 54.840 0.109 0.000 0.885 34 L CB 0.046 42.180 42.059 0.124 0.000 1.131 34 L HN 1.683 nan 8.230 nan 0.000 0.498 35 G N 1.991 110.829 108.800 0.064 0.000 2.195 35 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.224 35 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.224 35 G C 0.345 175.261 174.900 0.027 0.000 0.990 35 G CA 0.103 45.221 45.100 0.031 0.000 0.639 35 G HN 0.887 nan 8.290 nan 0.000 0.514 36 T N 1.089 115.663 114.554 0.034 0.000 2.863 36 T HA 0.666 5.013 4.350 -0.005 0.000 0.285 36 T C -0.474 174.291 174.700 0.109 0.000 1.009 36 T CA -0.068 62.027 62.100 -0.009 0.000 0.989 36 T CB 1.824 70.643 68.868 -0.081 0.000 1.004 36 T HN 0.919 nan 8.240 nan 0.000 0.455 37 F N -0.326 119.652 119.950 0.048 0.000 2.556 37 F HA 0.889 5.413 4.527 -0.005 0.000 0.327 37 F C -0.246 175.642 175.800 0.146 0.000 1.059 37 F CA -1.099 56.992 58.000 0.151 0.000 0.953 37 F CB 1.149 40.224 39.000 0.126 0.000 1.227 37 F HN 0.355 nan 8.300 nan 0.000 0.478 38 S N 1.777 117.726 115.700 0.415 0.000 2.475 38 S HA 0.554 5.021 4.470 -0.005 0.000 0.298 38 S C -0.897 173.909 174.600 0.344 0.000 1.119 38 S CA -0.876 57.474 58.200 0.249 0.000 1.085 38 S CB 1.356 64.746 63.200 0.315 0.000 1.028 38 S HN 0.750 nan 8.310 nan 0.000 0.489 39 R N 2.344 122.893 120.500 0.082 0.000 2.480 39 R HA 0.363 4.700 4.340 -0.005 0.000 0.306 39 R C -1.951 174.143 176.300 -0.343 0.000 0.958 39 R CA -0.434 55.581 56.100 -0.142 0.000 0.861 39 R CB 0.720 30.962 30.300 -0.097 0.000 1.171 39 R HN 0.644 nan 8.270 nan 0.000 0.445 40 Y N 1.972 122.111 120.300 -0.269 0.000 2.328 40 Y HA 0.278 4.825 4.550 -0.005 0.000 0.337 40 Y C 0.166 176.057 175.900 -0.015 0.000 1.008 40 Y CA -0.408 57.622 58.100 -0.117 0.000 1.129 40 Y CB 1.672 40.047 38.460 -0.140 0.000 1.185 40 Y HN 0.541 nan 8.280 nan 0.000 0.476 41 E N 1.971 122.259 120.200 0.148 0.000 2.199 41 E HA 0.590 4.937 4.350 -0.005 0.000 0.265 41 E C -1.374 175.416 176.600 0.318 0.000 0.882 41 E CA -0.531 55.969 56.400 0.168 0.000 0.759 41 E CB 1.046 30.710 29.700 -0.060 0.000 1.148 41 E HN 0.585 nan 8.360 nan 0.000 0.412 42 S N 2.311 118.238 115.700 0.378 0.000 2.482 42 S HA 0.575 5.042 4.470 -0.005 0.000 0.303 42 S C -0.667 174.110 174.600 0.295 0.000 1.091 42 S CA -0.754 57.663 58.200 0.362 0.000 1.057 42 S CB 1.731 65.233 63.200 0.503 0.000 1.031 42 S HN 0.661 nan 8.310 nan 0.000 0.485 43 T N -0.815 113.774 114.554 0.057 0.000 2.901 43 T HA 0.497 4.843 4.350 -0.005 0.000 0.293 43 T C 0.799 174.932 174.700 -0.944 0.000 1.084 43 T CA -0.970 60.968 62.100 -0.269 0.000 1.008 43 T CB 1.599 70.395 68.868 -0.120 0.000 1.170 43 T HN 0.408 nan 8.240 nan 0.000 0.509 44 R N 0.618 120.315 120.500 -1.338 0.000 2.120 44 R HA -0.099 4.237 4.340 -0.005 0.000 0.234 44 R C 2.305 178.272 176.300 -0.556 0.000 1.123 44 R CA 1.931 57.195 56.100 -1.394 0.000 0.975 44 R CB -0.701 28.901 30.300 -1.164 0.000 0.866 44 R HN 0.847 nan 8.270 nan 0.000 0.446 45 S N -1.721 113.766 115.700 -0.354 0.000 2.474 45 S HA 0.006 4.473 4.470 -0.005 0.000 0.235 45 S C 1.341 175.862 174.600 -0.132 0.000 0.997 45 S CA 1.097 59.190 58.200 -0.180 0.000 0.949 45 S CB 0.408 63.542 63.200 -0.111 0.000 0.766 45 S HN 0.532 nan 8.310 nan 0.000 0.517 46 G N 0.331 109.042 108.800 -0.148 0.000 2.613 46 G HA2 -0.096 3.860 3.960 -0.005 0.000 0.199 46 G HA3 -0.096 3.860 3.960 -0.005 0.000 0.199 46 G C 0.023 174.892 174.900 -0.052 0.000 0.991 46 G CA -0.669 44.385 45.100 -0.077 0.000 0.756 46 G HN 0.470 nan 8.290 nan 0.000 0.515 47 R N 0.793 121.268 120.500 -0.043 0.000 2.537 47 R HA 0.534 4.871 4.340 -0.005 0.000 0.280 47 R C -0.151 176.161 176.300 0.020 0.000 1.058 47 R CA 0.118 56.218 56.100 0.001 0.000 1.057 47 R CB 0.384 30.701 30.300 0.029 0.000 0.973 47 R HN -0.008 nan 8.270 nan 0.000 0.438 48 R N 4.032 124.534 120.500 0.002 0.000 2.472 48 R HA 0.175 4.512 4.340 -0.005 0.000 0.294 48 R C -0.223 176.157 176.300 0.133 0.000 1.243 48 R CA -0.495 55.562 56.100 -0.072 0.000 1.023 48 R CB 1.187 31.240 30.300 -0.412 0.000 1.157 48 R HN 0.807 nan 8.270 nan 0.000 0.530 49 M N 0.716 120.507 119.600 0.319 0.000 2.206 49 M HA -0.246 4.230 4.480 -0.005 0.000 0.197 49 M C -0.560 176.015 176.300 0.459 0.000 0.375 49 M CA 1.276 56.856 55.300 0.466 0.000 0.410 49 M CB -1.226 31.759 32.600 0.641 0.000 1.204 49 M HN 0.430 nan 8.290 nan 0.000 0.932 50 E N 0.920 121.269 120.200 0.249 0.000 2.259 50 E HA 0.442 4.789 4.350 -0.005 0.000 0.281 50 E C -0.446 176.135 176.600 -0.032 0.000 1.027 50 E CA -0.649 55.818 56.400 0.112 0.000 0.838 50 E CB 1.301 31.032 29.700 0.051 0.000 1.066 50 E HN 0.279 nan 8.360 nan 0.000 0.401 51 L N 3.092 124.229 121.223 -0.143 0.000 2.289 51 L HA 0.341 4.678 4.340 -0.005 0.000 0.285 51 L C -0.492 176.226 176.870 -0.253 0.000 1.049 51 L CA 0.169 54.758 54.840 -0.417 0.000 0.804 51 L CB 1.152 42.937 42.059 -0.457 0.000 1.195 51 L HN 0.562 nan 8.230 nan 0.000 0.428 52 S N 4.685 120.228 115.700 -0.261 0.000 2.661 52 S HA 0.838 5.305 4.470 -0.005 0.000 0.285 52 S C -0.642 173.823 174.600 -0.225 0.000 1.138 52 S CA -1.034 57.056 58.200 -0.183 0.000 0.855 52 S CB 1.555 64.689 63.200 -0.110 0.000 1.136 52 S HN 0.615 nan 8.310 nan 0.000 0.484 53 M N 0.483 119.921 119.600 -0.270 0.000 2.662 53 M HA 0.790 5.267 4.480 -0.005 0.000 0.310 53 M C 0.208 176.108 176.300 -0.667 0.000 1.204 53 M CA -0.598 54.418 55.300 -0.472 0.000 0.891 53 M CB 2.332 34.736 32.600 -0.327 0.000 1.732 53 M HN 1.096 nan 8.290 nan 0.000 0.467 54 G N 0.710 108.721 108.800 -1.314 0.000 2.634 54 G HA2 0.727 4.684 3.960 -0.005 0.000 0.309 54 G HA3 0.727 4.684 3.960 -0.005 0.000 0.309 54 G C -3.344 171.173 174.900 -0.639 0.000 1.299 54 G CA -0.721 43.883 45.100 -0.827 0.000 0.798 54 G HN 0.374 nan 8.290 nan 0.000 0.490 55 P HA 0.501 nan 4.420 nan 0.000 0.288 55 P C -0.625 176.815 177.300 0.234 0.000 1.267 55 P CA -0.369 62.769 63.100 0.062 0.000 0.815 55 P CB 1.722 33.451 31.700 0.048 0.000 0.989 56 I N 3.023 123.668 120.570 0.124 0.000 2.330 56 I HA 0.230 4.396 4.170 -0.005 0.000 0.286 56 I C 0.536 176.659 176.117 0.010 0.000 1.025 56 I CA -0.474 60.836 61.300 0.015 0.000 1.197 56 I CB 0.693 38.615 38.000 -0.131 0.000 1.358 56 I HN 0.233 nan 8.210 nan 0.000 0.467 57 Q N 3.936 123.763 119.800 0.046 0.000 2.215 57 Q HA 0.576 4.912 4.340 -0.005 0.000 0.256 57 Q C 0.838 176.920 176.000 0.138 0.000 0.972 57 Q CA -0.671 55.177 55.803 0.075 0.000 0.889 57 Q CB 1.939 30.723 28.738 0.076 0.000 1.281 57 Q HN 0.726 nan 8.270 nan 0.000 0.456 58 A N 1.979 124.870 122.820 0.119 0.000 2.014 58 A HA -0.030 4.287 4.320 -0.005 0.000 0.218 58 A C 0.096 177.805 177.584 0.209 0.000 1.163 58 A CA 0.868 53.002 52.037 0.160 0.000 0.652 58 A CB -0.244 18.809 19.000 0.090 0.000 0.808 58 A HN 0.779 nan 8.150 nan 0.000 0.449 59 N N -1.224 117.538 118.700 0.103 0.000 2.370 59 N HA 0.393 5.130 4.740 -0.005 0.000 0.303 59 N C -0.810 174.627 175.510 -0.123 0.000 1.103 59 N CA -0.430 52.613 53.050 -0.011 0.000 0.848 59 N CB 1.004 39.482 38.487 -0.014 0.000 1.235 59 N HN 0.431 nan 8.380 nan 0.000 0.496 60 H N 0.502 119.265 119.070 -0.511 0.000 2.761 60 H HA 0.113 4.666 4.556 -0.005 0.000 0.284 60 H C 0.563 175.690 175.328 -0.335 0.000 1.105 60 H CA -0.415 55.214 56.048 -0.698 0.000 1.352 60 H CB 0.651 29.766 29.762 -1.078 0.000 1.423 60 H HN 0.737 nan 8.280 nan 0.000 0.464 61 T N 0.800 115.348 114.554 -0.009 0.000 3.086 61 T HA 0.160 4.506 4.350 -0.005 0.000 0.250 61 T C 1.112 175.771 174.700 -0.069 0.000 1.074 61 T CA -0.070 61.993 62.100 -0.061 0.000 0.988 61 T CB 0.273 69.122 68.868 -0.031 0.000 0.988 61 T HN 0.526 nan 8.240 nan 0.000 0.530 62 G N 1.326 110.143 108.800 0.030 0.000 2.380 62 G HA2 0.416 4.373 3.960 -0.005 0.000 0.262 62 G HA3 0.416 4.373 3.960 -0.005 0.000 0.262 62 G C 0.732 175.517 174.900 -0.192 0.000 1.243 62 G CA 0.004 45.103 45.100 -0.002 0.000 0.865 62 G HN 0.397 nan 8.290 nan 0.000 0.513 63 T N -0.179 114.306 114.554 -0.115 0.000 3.044 63 T HA 0.401 4.748 4.350 -0.005 0.000 0.260 63 T C 1.175 175.838 174.700 -0.060 0.000 1.019 63 T CA 0.330 62.354 62.100 -0.128 0.000 0.921 63 T CB 0.731 69.536 68.868 -0.105 0.000 1.053 63 T HN 0.634 nan 8.240 nan 0.000 0.533 64 G N 1.546 110.335 108.800 -0.019 0.000 2.782 64 G HA2 0.589 4.546 3.960 -0.005 0.000 0.201 64 G HA3 0.589 4.546 3.960 -0.005 0.000 0.201 64 G C -0.505 174.410 174.900 0.024 0.000 1.374 64 G CA -1.090 44.011 45.100 0.000 0.000 1.039 64 G HN 0.433 nan 8.290 nan 0.000 0.576 65 L N -0.302 120.935 121.223 0.024 0.000 2.525 65 L HA 0.448 4.785 4.340 -0.005 0.000 0.278 65 L C -0.457 176.444 176.870 0.051 0.000 1.218 65 L CA -0.084 54.776 54.840 0.033 0.000 0.878 65 L CB 0.679 42.750 42.059 0.020 0.000 1.127 65 L HN 0.338 nan 8.230 nan 0.000 0.492 66 L N 6.015 127.276 121.223 0.062 0.000 2.362 66 L HA 0.575 4.912 4.340 -0.005 0.000 0.275 66 L C -1.361 175.530 176.870 0.034 0.000 0.998 66 L CA -0.268 54.612 54.840 0.067 0.000 0.820 66 L CB 1.546 43.685 42.059 0.132 0.000 1.270 66 L HN 0.568 nan 8.230 nan 0.000 0.415 67 L N 4.683 125.908 121.223 0.002 0.000 2.287 67 L HA 0.568 4.905 4.340 -0.005 0.000 0.287 67 L C -0.279 176.585 176.870 -0.010 0.000 1.022 67 L CA -0.421 54.421 54.840 0.004 0.000 0.814 67 L CB 1.686 43.745 42.059 0.000 0.000 1.217 67 L HN 0.584 nan 8.230 nan 0.000 0.420 68 T N 3.978 118.537 114.554 0.009 0.000 2.758 68 T HA 0.346 4.693 4.350 -0.005 0.000 0.285 68 T C -0.214 174.502 174.700 0.027 0.000 0.981 68 T CA -0.465 61.633 62.100 -0.004 0.000 0.965 68 T CB 1.417 70.285 68.868 -0.000 0.000 0.927 68 T HN 0.246 nan 8.240 nan 0.000 0.448 69 L N 4.051 125.299 121.223 0.042 0.000 2.499 69 L HA 0.170 4.507 4.340 -0.005 0.000 0.273 69 L C 0.077 176.976 176.870 0.048 0.000 1.195 69 L CA 0.800 55.688 54.840 0.080 0.000 0.882 69 L CB 0.286 42.440 42.059 0.158 0.000 1.133 69 L HN 0.516 nan 8.230 nan 0.000 0.483 70 Q N 7.311 127.142 119.800 0.051 0.000 2.907 70 Q HA 0.279 4.616 4.340 -0.005 0.000 0.262 70 Q C -1.926 174.085 176.000 0.018 0.000 0.997 70 Q CA -1.530 54.292 55.803 0.033 0.000 0.797 70 Q CB 1.283 30.048 28.738 0.044 0.000 1.228 70 Q HN 0.551 nan 8.270 nan 0.000 0.466 71 P HA -0.129 nan 4.420 nan 0.000 0.222 71 P C 0.604 177.883 177.300 -0.036 0.000 1.147 71 P CA 0.957 64.050 63.100 -0.010 0.000 0.790 71 P CB 0.638 32.333 31.700 -0.008 0.000 0.780 72 E N -0.382 119.796 120.200 -0.037 0.000 2.482 72 E HA -0.014 4.333 4.350 -0.005 0.000 0.196 72 E C 0.950 177.486 176.600 -0.107 0.000 1.047 72 E CA 0.446 56.811 56.400 -0.058 0.000 0.869 72 E CB -0.265 29.413 29.700 -0.038 0.000 0.836 72 E HN 0.452 nan 8.360 nan 0.000 0.520 73 Q N 1.106 120.830 119.800 -0.126 0.000 2.430 73 Q HA 0.209 4.546 4.340 -0.005 0.000 0.245 73 Q C -0.724 174.970 176.000 -0.511 0.000 1.021 73 Q CA -0.063 55.575 55.803 -0.277 0.000 0.867 73 Q CB 0.669 29.327 28.738 -0.133 0.000 1.210 73 Q HN -0.100 nan 8.270 nan 0.000 0.487 74 K N 2.855 122.871 120.400 -0.641 0.000 2.244 74 K HA 0.480 4.797 4.320 -0.005 0.000 0.260 74 K C -0.849 175.361 176.600 -0.650 0.000 0.951 74 K CA -0.187 55.807 56.287 -0.489 0.000 0.826 74 K CB 1.307 33.683 32.500 -0.207 0.000 1.108 74 K HN 0.335 nan 8.250 nan 0.000 0.433 75 F N 0.123 120.097 119.950 0.039 0.000 3.248 75 F HA 0.191 4.714 4.527 -0.005 0.000 0.244 75 F C 0.468 176.308 175.800 0.067 0.000 1.581 75 F CA -0.861 57.169 58.000 0.050 0.000 0.959 75 F CB 0.148 39.156 39.000 0.013 0.000 1.844 75 F HN 0.360 nan 8.300 nan 0.000 0.343 76 Q N 2.429 122.413 119.800 0.307 0.000 2.354 76 Q HA 0.217 4.554 4.340 -0.005 0.000 0.244 76 Q C -1.282 174.814 176.000 0.161 0.000 0.969 76 Q CA -0.179 55.741 55.803 0.196 0.000 0.885 76 Q CB 1.094 29.929 28.738 0.162 0.000 1.241 76 Q HN 0.391 nan 8.270 nan 0.000 0.461 77 K N 1.661 122.137 120.400 0.126 0.000 2.143 77 K HA 0.400 4.717 4.320 -0.005 0.000 0.272 77 K C -0.538 176.123 176.600 0.101 0.000 1.001 77 K CA -0.827 55.524 56.287 0.107 0.000 0.915 77 K CB 1.610 34.160 32.500 0.084 0.000 1.047 77 K HN 0.450 nan 8.250 nan 0.000 0.458 78 V N 3.464 123.443 119.914 0.108 0.000 2.432 78 V HA 0.027 4.143 4.120 -0.005 0.000 0.275 78 V C 1.340 177.461 176.094 0.045 0.000 1.043 78 V CA -0.207 62.157 62.300 0.106 0.000 0.925 78 V CB 1.302 33.246 31.823 0.202 0.000 0.985 78 V HN 0.723 nan 8.190 nan 0.000 0.466 79 K N 3.720 124.114 120.400 -0.011 0.000 2.021 79 K HA 0.291 4.608 4.320 -0.005 0.000 0.205 79 K C 0.759 177.297 176.600 -0.104 0.000 1.047 79 K CA 1.583 57.811 56.287 -0.099 0.000 0.943 79 K CB -0.259 32.168 32.500 -0.121 0.000 0.725 79 K HN 1.012 nan 8.250 nan 0.000 0.439 80 G N -2.284 106.455 108.800 -0.101 0.000 2.332 80 G HA2 0.226 4.183 3.960 -0.005 0.000 0.265 80 G HA3 0.226 4.183 3.960 -0.005 0.000 0.265 80 G C -1.503 173.234 174.900 -0.273 0.000 1.329 80 G CA -0.772 44.295 45.100 -0.056 0.000 0.949 80 G HN 0.019 nan 8.290 nan 0.000 0.476 81 F N 0.062 120.024 119.950 0.019 0.000 2.596 81 F HA 0.770 5.294 4.527 -0.005 0.000 0.311 81 F C 0.710 176.225 175.800 -0.475 0.000 1.116 81 F CA 0.567 58.497 58.000 -0.116 0.000 0.957 81 F CB 2.428 41.386 39.000 -0.070 0.000 1.250 81 F HN 1.289 nan 8.300 nan 0.000 0.444 82 G N 0.400 108.840 108.800 -0.601 0.000 2.428 82 G HA2 0.617 4.574 3.960 -0.005 0.000 0.305 82 G HA3 0.617 4.574 3.960 -0.005 0.000 0.305 82 G C -1.275 173.210 174.900 -0.693 0.000 1.260 82 G CA -0.022 44.404 45.100 -1.122 0.000 0.853 82 G HN 1.063 nan 8.290 nan 0.000 0.480 83 G N -1.705 106.913 108.800 -0.302 0.000 2.706 83 G HA2 0.792 4.749 3.960 -0.005 0.000 0.307 83 G HA3 0.792 4.749 3.960 -0.005 0.000 0.307 83 G C -1.263 173.684 174.900 0.078 0.000 1.307 83 G CA 0.477 45.549 45.100 -0.046 0.000 0.790 83 G HN 1.806 nan 8.290 nan 0.000 0.503 84 A N -0.415 122.475 122.820 0.116 0.000 2.303 84 A HA 0.653 4.969 4.320 -0.005 0.000 0.320 84 A C -0.345 177.268 177.584 0.047 0.000 1.192 84 A CA -0.613 51.520 52.037 0.160 0.000 0.821 84 A CB 1.402 20.606 19.000 0.341 0.000 1.188 84 A HN 0.711 nan 8.150 nan 0.000 0.492 85 M N 3.945 123.601 119.600 0.092 0.000 3.176 85 M HA 0.217 4.694 4.480 -0.005 0.000 0.284 85 M C 0.623 176.943 176.300 0.033 0.000 1.392 85 M CA -0.071 55.266 55.300 0.061 0.000 1.520 85 M CB -0.765 31.897 32.600 0.104 0.000 1.100 85 M HN 0.755 nan 8.290 nan 0.000 0.555 86 T N -1.375 113.130 114.554 -0.081 0.000 2.788 86 T HA 0.268 4.615 4.350 -0.005 0.000 0.287 86 T C 0.789 175.455 174.700 -0.057 0.000 1.007 86 T CA -0.715 61.304 62.100 -0.136 0.000 1.005 86 T CB 0.704 69.337 68.868 -0.393 0.000 1.012 86 T HN 0.477 nan 8.240 nan 0.000 0.530 87 D N 0.799 121.187 120.400 -0.021 0.000 2.117 87 D HA -0.067 4.570 4.640 -0.005 0.000 0.197 87 D C 2.401 178.706 176.300 0.008 0.000 0.987 87 D CA 1.623 55.639 54.000 0.026 0.000 0.829 87 D CB -0.922 39.919 40.800 0.069 0.000 0.961 87 D HN 0.718 nan 8.370 nan 0.000 0.460 88 A N 1.349 124.171 122.820 0.003 0.000 1.892 88 A HA -0.140 4.177 4.320 -0.005 0.000 0.218 88 A C 2.365 179.931 177.584 -0.028 0.000 1.188 88 A CA 2.666 54.715 52.037 0.020 0.000 0.631 88 A CB -0.866 18.207 19.000 0.123 0.000 0.822 88 A HN 0.261 nan 8.150 nan 0.000 0.447 89 A N -0.407 122.358 122.820 -0.091 0.000 1.933 89 A HA 0.181 4.498 4.320 -0.005 0.000 0.218 89 A C 2.501 180.072 177.584 -0.021 0.000 1.175 89 A CA 2.076 54.070 52.037 -0.072 0.000 0.628 89 A CB -0.982 17.959 19.000 -0.099 0.000 0.814 89 A HN 1.105 nan 8.150 nan 0.000 0.444 90 A N -0.327 122.487 122.820 -0.010 0.000 1.902 90 A HA -0.022 4.295 4.320 -0.005 0.000 0.217 90 A C 2.166 179.751 177.584 0.002 0.000 1.181 90 A CA 1.491 53.531 52.037 0.005 0.000 0.623 90 A CB -0.553 18.456 19.000 0.015 0.000 0.818 90 A HN 0.466 nan 8.150 nan 0.000 0.443 91 L N -0.291 120.935 121.223 0.004 0.000 2.056 91 L HA -0.178 4.159 4.340 -0.005 0.000 0.207 91 L C 2.433 179.306 176.870 0.005 0.000 1.078 91 L CA 1.121 55.965 54.840 0.007 0.000 0.749 91 L CB -0.586 41.481 42.059 0.014 0.000 0.901 91 L HN 0.390 nan 8.230 nan 0.000 0.433 92 N N 0.429 119.131 118.700 0.002 0.000 2.058 92 N HA -0.163 4.573 4.740 -0.005 0.000 0.191 92 N C 1.948 177.451 175.510 -0.012 0.000 1.037 92 N CA 1.577 54.627 53.050 0.001 0.000 0.848 92 N CB -0.257 38.230 38.487 0.001 0.000 1.021 92 N HN 0.294 nan 8.380 nan 0.000 0.422 93 I N 1.420 121.975 120.570 -0.024 0.000 2.118 93 I HA -0.269 3.898 4.170 -0.005 0.000 0.241 93 I C 1.980 178.084 176.117 -0.022 0.000 1.070 93 I CA 1.160 62.435 61.300 -0.042 0.000 1.327 93 I CB -0.356 37.628 38.000 -0.028 0.000 1.034 93 I HN 0.057 nan 8.210 nan 0.000 0.405 94 L N 0.503 121.721 121.223 -0.008 0.000 2.551 94 L HA -0.047 4.289 4.340 -0.005 0.000 0.228 94 L C 2.348 179.220 176.870 0.004 0.000 1.153 94 L CA 0.355 55.194 54.840 -0.002 0.000 0.851 94 L CB -0.448 41.611 42.059 -0.000 0.000 0.959 94 L HN 0.223 nan 8.230 nan 0.000 0.451 95 A N -0.443 122.380 122.820 0.006 0.000 2.238 95 A HA 0.216 4.533 4.320 -0.005 0.000 0.208 95 A C 0.896 178.491 177.584 0.018 0.000 1.177 95 A CA 0.101 52.146 52.037 0.013 0.000 0.804 95 A CB -0.175 18.834 19.000 0.016 0.000 0.823 95 A HN 0.251 nan 8.150 nan 0.000 0.482 96 L N 0.578 121.812 121.223 0.017 0.000 2.360 96 L HA 0.310 4.646 4.340 -0.005 0.000 0.271 96 L C 0.976 177.863 176.870 0.029 0.000 1.057 96 L CA -0.654 54.206 54.840 0.033 0.000 0.803 96 L CB 1.605 43.689 42.059 0.042 0.000 1.207 96 L HN 0.328 nan 8.230 nan 0.000 0.445 97 S N 1.059 116.780 115.700 0.036 0.000 2.568 97 S HA 0.124 4.591 4.470 -0.005 0.000 0.282 97 S C -1.902 172.717 174.600 0.032 0.000 1.338 97 S CA -0.931 57.287 58.200 0.030 0.000 1.045 97 S CB 0.827 64.045 63.200 0.030 0.000 0.873 97 S HN 0.414 nan 8.310 nan 0.000 0.516 98 P HA -0.062 nan 4.420 nan 0.000 0.217 98 P C -1.553 175.765 177.300 0.030 0.000 1.151 98 P CA 1.391 64.505 63.100 0.022 0.000 0.849 98 P CB -1.104 30.606 31.700 0.017 0.000 0.787 99 P HA -0.069 nan 4.420 nan 0.000 0.219 99 P C 1.396 178.736 177.300 0.066 0.000 1.150 99 P CA 1.575 64.699 63.100 0.041 0.000 0.814 99 P CB -0.587 31.134 31.700 0.034 0.000 0.787 100 A N 0.065 122.938 122.820 0.087 0.000 1.933 100 A HA -0.260 4.057 4.320 -0.005 0.000 0.218 100 A C 2.234 179.896 177.584 0.130 0.000 1.175 100 A CA 1.524 53.665 52.037 0.173 0.000 0.628 100 A CB -1.350 17.764 19.000 0.190 0.000 0.814 100 A HN 0.180 nan 8.150 nan 0.000 0.444 101 Q N -0.186 119.636 119.800 0.037 0.000 2.112 101 Q HA -0.217 4.120 4.340 -0.005 0.000 0.206 101 Q C 1.738 177.729 176.000 -0.015 0.000 0.987 101 Q CA 1.626 57.415 55.803 -0.023 0.000 0.858 101 Q CB -0.307 28.429 28.738 -0.005 0.000 0.905 101 Q HN 0.654 nan 8.270 nan 0.000 0.420 102 N N 0.395 119.111 118.700 0.026 0.000 2.216 102 N HA -0.055 4.682 4.740 -0.005 0.000 0.183 102 N C 1.876 177.415 175.510 0.049 0.000 1.017 102 N CA 0.816 53.887 53.050 0.036 0.000 0.861 102 N CB -0.115 38.393 38.487 0.036 0.000 0.986 102 N HN 0.227 nan 8.380 nan 0.000 0.428 103 L N 0.738 122.010 121.223 0.080 0.000 2.083 103 L HA -0.096 4.240 4.340 -0.005 0.000 0.209 103 L C 2.394 179.326 176.870 0.103 0.000 1.083 103 L CA 0.671 55.592 54.840 0.134 0.000 0.752 103 L CB -0.394 41.794 42.059 0.215 0.000 0.899 103 L HN 0.131 nan 8.230 nan 0.000 0.433 104 L N -0.273 120.861 121.223 -0.149 0.000 1.994 104 L HA -0.233 4.104 4.340 -0.005 0.000 0.208 104 L C 2.539 179.325 176.870 -0.141 0.000 1.071 104 L CA 1.379 55.903 54.840 -0.527 0.000 0.745 104 L CB -0.118 41.388 42.059 -0.922 0.000 0.892 104 L HN 0.158 nan 8.230 nan 0.000 0.431 105 L N -0.323 120.915 121.223 0.026 0.000 2.012 105 L HA -0.291 4.046 4.340 -0.005 0.000 0.210 105 L C 2.662 179.703 176.870 0.284 0.000 1.073 105 L CA 1.636 56.623 54.840 0.246 0.000 0.748 105 L CB -0.623 41.531 42.059 0.158 0.000 0.891 105 L HN 0.246 nan 8.230 nan 0.000 0.431 106 K N -0.441 120.047 120.400 0.147 0.000 2.063 106 K HA -0.146 4.171 4.320 -0.005 0.000 0.208 106 K C 2.330 178.993 176.600 0.105 0.000 1.048 106 K CA 1.545 57.912 56.287 0.133 0.000 0.928 106 K CB -0.226 32.324 32.500 0.083 0.000 0.713 106 K HN 0.128 nan 8.250 nan 0.000 0.442 107 S N 0.229 115.950 115.700 0.034 0.000 2.372 107 S HA -0.191 4.276 4.470 -0.005 0.000 0.227 107 S C 1.802 176.399 174.600 -0.006 0.000 1.044 107 S CA 1.496 59.692 58.200 -0.007 0.000 1.050 107 S CB -0.288 62.769 63.200 -0.239 0.000 0.901 107 S HN 0.341 nan 8.310 nan 0.000 0.447 108 Y N -1.449 118.769 120.300 -0.137 0.000 2.301 108 Y HA 0.121 4.668 4.550 -0.005 0.000 0.295 108 Y C 1.625 177.102 175.900 -0.706 0.000 1.119 108 Y CA 0.603 58.282 58.100 -0.703 0.000 1.162 108 Y CB 0.098 37.921 38.460 -1.062 0.000 1.046 108 Y HN 0.217 nan 8.280 nan 0.000 0.538 109 F N -1.788 118.236 119.950 0.123 0.000 2.717 109 F HA 0.141 4.665 4.527 -0.005 0.000 0.297 109 F C 1.219 177.066 175.800 0.078 0.000 1.113 109 F CA -0.228 57.844 58.000 0.119 0.000 1.319 109 F CB 0.361 39.435 39.000 0.124 0.000 1.097 109 F HN -0.260 nan 8.300 nan 0.000 0.595 110 S N 0.564 116.390 115.700 0.211 0.000 2.672 110 S HA 0.114 4.581 4.470 -0.005 0.000 0.276 110 S C 1.210 175.858 174.600 0.080 0.000 1.207 110 S CA -0.444 57.841 58.200 0.141 0.000 1.002 110 S CB 1.060 64.336 63.200 0.127 0.000 0.998 110 S HN 0.463 nan 8.310 nan 0.000 0.542 111 E N 1.022 121.258 120.200 0.061 0.000 2.338 111 E HA -0.063 4.284 4.350 -0.005 0.000 0.197 111 E C 0.595 177.220 176.600 0.042 0.000 1.007 111 E CA 0.815 57.225 56.400 0.017 0.000 0.849 111 E CB -0.098 29.618 29.700 0.026 0.000 0.774 111 E HN 0.654 nan 8.360 nan 0.000 0.506 112 E N 1.050 121.316 120.200 0.110 0.000 2.479 112 E HA 0.143 4.490 4.350 -0.005 0.000 0.193 112 E C 0.859 177.649 176.600 0.316 0.000 1.049 112 E CA 0.572 57.091 56.400 0.198 0.000 0.870 112 E CB 0.943 30.713 29.700 0.116 0.000 0.944 112 E HN 0.384 nan 8.360 nan 0.000 0.492 113 G N 1.442 110.386 108.800 0.239 0.000 3.356 113 G HA2 0.379 4.336 3.960 -0.005 0.000 0.178 113 G HA3 0.379 4.336 3.960 -0.005 0.000 0.178 113 G C 0.657 175.609 174.900 0.087 0.000 1.175 113 G CA -0.335 44.928 45.100 0.273 0.000 0.840 113 G HN 0.155 nan 8.290 nan 0.000 0.658 114 I N -2.180 118.329 120.570 -0.102 0.000 3.974 114 I HA 0.514 4.680 4.170 -0.005 0.000 0.334 114 I C 1.142 177.095 176.117 -0.275 0.000 1.437 114 I CA 0.409 61.511 61.300 -0.329 0.000 1.113 114 I CB 0.579 38.242 38.000 -0.562 0.000 1.063 114 I HN 0.864 nan 8.210 nan 0.000 0.400 115 G N 1.337 110.054 108.800 -0.139 0.000 2.221 115 G HA2 -0.320 3.637 3.960 -0.005 0.000 0.265 115 G HA3 -0.320 3.637 3.960 -0.005 0.000 0.265 115 G C 0.005 174.978 174.900 0.122 0.000 1.041 115 G CA -0.071 45.011 45.100 -0.029 0.000 0.807 115 G HN 0.645 nan 8.290 nan 0.000 0.502 116 Y N 0.434 120.668 120.300 -0.110 0.000 2.702 116 Y HA 0.094 4.641 4.550 -0.005 0.000 0.336 116 Y C 1.645 177.622 175.900 0.128 0.000 1.235 116 Y CA 0.474 58.525 58.100 -0.081 0.000 1.492 116 Y CB 0.561 38.727 38.460 -0.489 0.000 1.308 116 Y HN 0.456 nan 8.280 nan 0.000 0.589 117 N N 2.934 121.777 118.700 0.240 0.000 2.167 117 N HA 0.164 4.901 4.740 -0.005 0.000 0.234 117 N C -0.998 174.575 175.510 0.106 0.000 1.312 117 N CA 0.132 53.293 53.050 0.185 0.000 0.861 117 N CB 0.236 38.788 38.487 0.109 0.000 1.217 117 N HN 0.464 nan 8.380 nan 0.000 0.504 118 I N 1.251 121.882 120.570 0.101 0.000 2.582 118 I HA 0.475 4.642 4.170 -0.005 0.000 0.292 118 I C -0.791 175.413 176.117 0.145 0.000 1.066 118 I CA -0.882 60.468 61.300 0.083 0.000 1.053 118 I CB 2.398 40.440 38.000 0.070 0.000 1.241 118 I HN -0.167 nan 8.210 nan 0.000 0.421 119 I N 5.172 125.847 120.570 0.175 0.000 2.418 119 I HA 0.428 4.595 4.170 -0.005 0.000 0.287 119 I C -0.041 176.200 176.117 0.207 0.000 1.008 119 I CA -0.610 60.806 61.300 0.194 0.000 1.104 119 I CB 1.823 39.927 38.000 0.174 0.000 1.264 119 I HN 0.540 nan 8.210 nan 0.000 0.438 120 R N 5.384 126.019 120.500 0.226 0.000 2.390 120 R HA 0.610 4.947 4.340 -0.005 0.000 0.291 120 R C -1.386 175.089 176.300 0.291 0.000 1.070 120 R CA -0.281 55.983 56.100 0.275 0.000 1.014 120 R CB 1.089 31.561 30.300 0.286 0.000 1.007 120 R HN 0.482 nan 8.270 nan 0.000 0.466 121 V N 7.198 127.310 119.914 0.331 0.000 2.443 121 V HA 0.350 4.467 4.120 -0.005 0.000 0.293 121 V C -2.304 173.959 176.094 0.282 0.000 1.021 121 V CA -2.112 60.382 62.300 0.323 0.000 0.848 121 V CB 1.734 33.818 31.823 0.435 0.000 0.998 121 V HN 0.847 nan 8.190 nan 0.000 0.424 122 P HA 0.330 nan 4.420 nan 0.000 0.275 122 P C -0.368 177.004 177.300 0.121 0.000 1.227 122 P CA -0.254 62.978 63.100 0.221 0.000 0.781 122 P CB 0.489 32.157 31.700 -0.054 0.000 0.906 123 M N 3.089 122.680 119.600 -0.015 0.000 2.725 123 M HA 0.450 4.926 4.480 -0.005 0.000 0.322 123 M C 0.523 176.777 176.300 -0.078 0.000 1.393 123 M CA 0.306 55.524 55.300 -0.137 0.000 1.452 123 M CB -0.825 31.457 32.600 -0.529 0.000 1.242 123 M HN 0.606 nan 8.290 nan 0.000 0.487 124 A N 1.084 123.813 122.820 -0.150 0.000 6.031 124 A HA -0.130 4.187 4.320 -0.005 0.000 0.229 124 A C 0.228 177.544 177.584 -0.446 0.000 2.359 124 A CA 0.007 51.770 52.037 -0.456 0.000 0.699 124 A CB -1.629 16.889 19.000 -0.804 0.000 0.885 124 A HN 0.851 nan 8.150 nan 0.000 0.341 125 S N -0.223 114.926 115.700 -0.917 0.000 2.592 125 S HA 0.603 5.070 4.470 -0.005 0.000 0.271 125 S C 0.587 174.907 174.600 -0.467 0.000 1.326 125 S CA 0.356 58.068 58.200 -0.813 0.000 1.024 125 S CB 0.420 62.945 63.200 -1.125 0.000 0.921 125 S HN 2.545 nan 8.310 nan 0.000 0.527 126 C N 0.755 119.791 119.300 -0.440 0.000 3.301 126 C HA 0.648 5.105 4.460 -0.005 0.000 0.367 126 C C 1.327 176.261 174.990 -0.094 0.000 1.980 126 C CA -0.021 58.681 59.018 -0.527 0.000 1.349 126 C CB 0.584 27.417 27.740 -1.512 0.000 2.412 126 C HN 0.865 nan 8.230 nan 0.000 0.451 127 D N 0.715 121.043 120.400 -0.119 0.000 2.178 127 D HA -0.114 4.523 4.640 -0.005 0.000 0.202 127 D C 0.692 176.758 176.300 -0.389 0.000 0.974 127 D CA 1.175 55.000 54.000 -0.292 0.000 0.841 127 D CB -0.495 39.695 40.800 -1.017 0.000 0.953 127 D HN 0.592 nan 8.370 nan 0.000 0.478 128 F N 1.476 121.306 119.950 -0.200 0.000 2.783 128 F HA 0.263 4.787 4.527 -0.005 0.000 0.338 128 F C 0.506 176.219 175.800 -0.145 0.000 1.178 128 F CA -0.041 57.828 58.000 -0.217 0.000 1.343 128 F CB -0.120 38.631 39.000 -0.416 0.000 1.496 128 F HN -0.253 nan 8.300 nan 0.000 0.583 129 S N 0.094 115.821 115.700 0.045 0.000 2.632 129 S HA 0.452 4.919 4.470 -0.005 0.000 0.289 129 S C 0.710 175.367 174.600 0.095 0.000 1.115 129 S CA -0.649 57.582 58.200 0.052 0.000 0.889 129 S CB 1.699 64.878 63.200 -0.035 0.000 1.116 129 S HN 0.303 nan 8.310 nan 0.000 0.486 130 I N -0.651 119.959 120.570 0.066 0.000 3.883 130 I HA 0.422 4.589 4.170 -0.005 0.000 0.326 130 I C 0.532 176.649 176.117 -0.000 0.000 1.283 130 I CA 0.078 61.415 61.300 0.061 0.000 1.161 130 I CB -0.324 37.703 38.000 0.044 0.000 1.012 130 I HN 0.560 nan 8.210 nan 0.000 0.421 131 R N -0.101 120.340 120.500 -0.098 0.000 2.712 131 R HA 0.498 4.834 4.340 -0.005 0.000 0.272 131 R C -1.148 174.927 176.300 -0.375 0.000 1.032 131 R CA -0.266 55.700 56.100 -0.224 0.000 0.874 131 R CB 0.507 30.777 30.300 -0.050 0.000 1.256 131 R HN 0.108 nan 8.270 nan 0.000 0.468 132 T N -0.297 113.961 114.554 -0.492 0.000 2.882 132 T HA 0.653 5.000 4.350 -0.005 0.000 0.287 132 T C -0.499 174.086 174.700 -0.193 0.000 0.992 132 T CA -0.411 61.377 62.100 -0.520 0.000 1.076 132 T CB 0.557 69.055 68.868 -0.616 0.000 0.961 132 T HN 0.649 nan 8.240 nan 0.000 0.490 133 Y N -1.311 118.858 120.300 -0.218 0.000 2.638 133 Y HA 0.636 5.183 4.550 -0.005 0.000 0.334 133 Y C -0.512 175.282 175.900 -0.177 0.000 1.182 133 Y CA -1.108 56.896 58.100 -0.159 0.000 1.102 133 Y CB 0.506 38.886 38.460 -0.133 0.000 1.343 133 Y HN 0.987 nan 8.280 nan 0.000 0.463 134 T N -2.388 112.171 114.554 0.008 0.000 2.807 134 T HA 0.454 4.801 4.350 -0.005 0.000 0.277 134 T C -0.410 174.322 174.700 0.053 0.000 1.006 134 T CA -0.618 61.445 62.100 -0.062 0.000 1.006 134 T CB 1.163 70.025 68.868 -0.011 0.000 1.274 134 T HN 0.769 nan 8.240 nan 0.000 0.569 135 Y N -0.239 120.148 120.300 0.146 0.000 2.482 135 Y HA 0.522 5.068 4.550 -0.005 0.000 0.270 135 Y C 1.524 177.263 175.900 -0.268 0.000 1.152 135 Y CA -0.321 57.581 58.100 -0.330 0.000 1.292 135 Y CB 0.504 38.219 38.460 -1.241 0.000 1.070 135 Y HN 0.775 nan 8.280 nan 0.000 0.528 136 A N -0.212 122.777 122.820 0.281 0.000 3.266 136 A HA 0.265 4.582 4.320 -0.005 0.000 0.310 136 A C -0.170 177.692 177.584 0.463 0.000 1.066 136 A CA -0.463 51.813 52.037 0.397 0.000 0.839 136 A CB -0.107 19.275 19.000 0.637 0.000 1.192 136 A HN 0.137 nan 8.150 nan 0.000 0.496 137 D N 0.439 121.024 120.400 0.309 0.000 2.249 137 D HA -0.014 4.623 4.640 -0.005 0.000 0.205 137 D C 0.466 176.920 176.300 0.257 0.000 0.962 137 D CA 1.095 55.276 54.000 0.302 0.000 0.860 137 D CB 0.178 41.077 40.800 0.165 0.000 0.955 137 D HN 0.452 nan 8.370 nan 0.000 0.505 138 T N 3.972 118.603 114.554 0.128 0.000 2.822 138 T HA 0.092 4.439 4.350 -0.005 0.000 0.288 138 T C -2.330 172.138 174.700 -0.387 0.000 0.991 138 T CA -0.870 61.195 62.100 -0.058 0.000 1.176 138 T CB 0.915 69.764 68.868 -0.032 0.000 0.951 138 T HN -0.004 nan 8.240 nan 0.000 0.526 139 P HA 0.198 nan 4.420 nan 0.000 0.272 139 P C -0.052 176.476 177.300 -1.286 0.000 1.230 139 P CA -0.185 62.074 63.100 -1.402 0.000 0.788 139 P CB 0.264 31.603 31.700 -0.602 0.000 0.949 140 D N -0.551 118.829 120.400 -1.700 0.000 2.689 140 D HA -0.193 4.444 4.640 -0.005 0.000 0.237 140 D C -0.369 175.532 176.300 -0.665 0.000 1.148 140 D CA 1.197 54.642 54.000 -0.925 0.000 0.656 140 D CB -1.794 38.852 40.800 -0.258 0.000 1.050 140 D HN 0.420 nan 8.370 nan 0.000 0.426 141 D N -0.932 118.913 120.400 -0.925 0.000 2.795 141 D HA 0.193 4.829 4.640 -0.005 0.000 0.335 141 D C 0.726 177.053 176.300 0.045 0.000 1.262 141 D CA -0.618 53.237 54.000 -0.241 0.000 0.885 141 D CB -0.530 40.204 40.800 -0.111 0.000 1.047 141 D HN 0.103 nan 8.370 nan 0.000 0.500 142 F N 0.217 120.278 119.950 0.184 0.000 2.408 142 F HA -0.078 4.446 4.527 -0.006 0.000 0.300 142 F C 2.250 178.136 175.800 0.143 0.000 1.090 142 F CA 0.829 58.983 58.000 0.258 0.000 1.427 142 F CB 0.291 39.380 39.000 0.148 0.000 1.070 142 F HN 0.238 nan 8.300 nan 0.000 0.549 143 Q N -0.275 119.604 119.800 0.132 0.000 2.319 143 Q HA 0.200 4.537 4.340 -0.005 0.000 0.202 143 Q C 0.713 176.609 176.000 -0.174 0.000 0.896 143 Q CA 0.113 55.855 55.803 -0.102 0.000 0.942 143 Q CB 0.370 28.903 28.738 -0.341 0.000 1.083 143 Q HN 0.438 nan 8.270 nan 0.000 0.510 144 L N 1.065 122.299 121.223 0.017 0.000 3.632 144 L HA -0.282 4.054 4.340 -0.005 0.000 0.510 144 L C 0.542 177.508 176.870 0.160 0.000 1.299 144 L CA 0.079 55.040 54.840 0.202 0.000 0.829 144 L CB -1.853 40.394 42.059 0.313 0.000 1.559 144 L HN 0.402 nan 8.230 nan 0.000 0.857 145 H N -0.804 118.385 119.070 0.197 0.000 2.502 145 H HA 0.057 4.610 4.556 -0.005 0.000 0.283 145 H C 1.465 176.889 175.328 0.161 0.000 1.015 145 H CA 0.999 57.136 56.048 0.150 0.000 1.298 145 H CB 0.300 30.126 29.762 0.106 0.000 1.411 145 H HN 0.499 nan 8.280 nan 0.000 0.556 146 N N 0.504 119.375 118.700 0.284 0.000 2.279 146 N HA -0.020 4.717 4.740 -0.005 0.000 0.226 146 N C -0.569 175.100 175.510 0.264 0.000 1.126 146 N CA -0.097 53.088 53.050 0.226 0.000 0.846 146 N CB 0.048 38.630 38.487 0.159 0.000 1.050 146 N HN 0.185 nan 8.380 nan 0.000 0.502 147 F N 2.920 122.969 119.950 0.165 0.000 2.571 147 F HA 0.065 4.588 4.527 -0.006 0.000 0.384 147 F C 0.703 176.558 175.800 0.092 0.000 1.058 147 F CA -0.066 58.018 58.000 0.141 0.000 1.200 147 F CB 0.392 39.440 39.000 0.079 0.000 1.077 147 F HN -0.033 nan 8.300 nan 0.000 0.558 148 S N 5.914 121.552 115.700 -0.104 0.000 2.596 148 S HA 0.604 5.071 4.470 -0.005 0.000 0.270 148 S C -1.247 173.265 174.600 -0.146 0.000 1.155 148 S CA -1.267 56.918 58.200 -0.026 0.000 0.827 148 S CB 1.232 64.466 63.200 0.057 0.000 1.130 148 S HN 0.627 nan 8.310 nan 0.000 0.467 149 L N 2.335 123.517 121.223 -0.068 0.000 2.331 149 L HA 0.493 4.830 4.340 -0.005 0.000 0.278 149 L C -1.797 175.077 176.870 0.006 0.000 1.106 149 L CA -1.633 53.193 54.840 -0.024 0.000 0.824 149 L CB 0.392 42.405 42.059 -0.077 0.000 1.142 149 L HN 0.595 nan 8.230 nan 0.000 0.443 150 P HA 0.114 nan 4.420 nan 0.000 0.282 150 P C 0.408 177.645 177.300 -0.104 0.000 1.287 150 P CA -0.570 62.462 63.100 -0.114 0.000 0.792 150 P CB 0.953 32.454 31.700 -0.332 0.000 1.163 151 E N -0.210 119.920 120.200 -0.117 0.000 2.169 151 E HA -0.281 4.066 4.350 -0.005 0.000 0.202 151 E C 1.543 178.095 176.600 -0.079 0.000 1.016 151 E CA 1.671 58.019 56.400 -0.088 0.000 0.817 151 E CB 0.015 29.660 29.700 -0.090 0.000 0.736 151 E HN 0.440 nan 8.360 nan 0.000 0.462 152 E N 0.346 120.481 120.200 -0.109 0.000 2.058 152 E HA -0.196 4.150 4.350 -0.005 0.000 0.194 152 E C 1.576 178.194 176.600 0.030 0.000 0.997 152 E CA 1.919 58.296 56.400 -0.038 0.000 0.801 152 E CB 0.002 29.680 29.700 -0.037 0.000 0.746 152 E HN 0.368 nan 8.360 nan 0.000 0.450 153 D N -0.889 119.543 120.400 0.052 0.000 2.084 153 D HA -0.124 4.513 4.640 -0.005 0.000 0.199 153 D C 2.049 178.261 176.300 -0.147 0.000 0.981 153 D CA 1.979 55.992 54.000 0.021 0.000 0.841 153 D CB -0.482 40.356 40.800 0.062 0.000 0.997 153 D HN 0.252 nan 8.370 nan 0.000 0.454 154 T N -1.621 112.832 114.554 -0.168 0.000 2.962 154 T HA -0.097 4.250 4.350 -0.005 0.000 0.270 154 T C 1.633 176.273 174.700 -0.100 0.000 1.088 154 T CA 1.003 62.984 62.100 -0.198 0.000 1.127 154 T CB 0.024 68.833 68.868 -0.098 0.000 0.883 154 T HN 0.025 nan 8.240 nan 0.000 0.493 155 K N -0.103 120.257 120.400 -0.067 0.000 2.329 155 K HA 0.315 4.632 4.320 -0.005 0.000 0.198 155 K C 1.840 178.422 176.600 -0.029 0.000 1.085 155 K CA 0.125 56.390 56.287 -0.037 0.000 0.961 155 K CB 0.236 32.718 32.500 -0.030 0.000 0.971 155 K HN 0.367 nan 8.250 nan 0.000 0.502 156 L N -0.237 120.970 121.223 -0.027 0.000 2.488 156 L HA 0.172 4.509 4.340 -0.005 0.000 0.186 156 L C 2.161 179.025 176.870 -0.010 0.000 1.124 156 L CA 0.114 54.948 54.840 -0.011 0.000 0.838 156 L CB -0.535 41.525 42.059 0.002 0.000 1.107 156 L HN -0.130 nan 8.230 nan 0.000 0.494 157 K N 0.936 121.341 120.400 0.009 0.000 1.991 157 K HA -0.114 4.202 4.320 -0.005 0.000 0.212 157 K C 2.053 178.633 176.600 -0.033 0.000 1.049 157 K CA 1.673 57.980 56.287 0.034 0.000 0.932 157 K CB -0.247 32.335 32.500 0.136 0.000 0.717 157 K HN 0.132 nan 8.250 nan 0.000 0.441 158 I N 0.654 121.144 120.570 -0.132 0.000 2.142 158 I HA -0.197 3.969 4.170 -0.005 0.000 0.240 158 I C -1.089 174.859 176.117 -0.281 0.000 1.078 158 I CA 1.040 62.158 61.300 -0.304 0.000 1.343 158 I CB -0.897 36.789 38.000 -0.524 0.000 1.046 158 I HN 0.092 nan 8.210 nan 0.000 0.405 159 P HA -0.201 nan 4.420 nan 0.000 0.215 159 P C 1.931 179.216 177.300 -0.026 0.000 1.163 159 P CA 1.629 64.733 63.100 0.007 0.000 0.894 159 P CB -0.034 31.674 31.700 0.014 0.000 0.791 160 L N -1.598 119.596 121.223 -0.049 0.000 2.046 160 L HA -0.184 4.152 4.340 -0.005 0.000 0.208 160 L C 2.457 179.259 176.870 -0.113 0.000 1.077 160 L CA 1.410 56.218 54.840 -0.052 0.000 0.747 160 L CB -0.864 41.181 42.059 -0.023 0.000 0.896 160 L HN -0.070 nan 8.230 nan 0.000 0.432 161 I N -1.201 119.281 120.570 -0.146 0.000 2.226 161 I HA -0.318 3.849 4.170 -0.005 0.000 0.245 161 I C 2.628 178.617 176.117 -0.214 0.000 1.100 161 I CA 1.063 62.237 61.300 -0.210 0.000 1.374 161 I CB -0.614 37.278 38.000 -0.180 0.000 1.057 161 I HN 0.295 nan 8.210 nan 0.000 0.413 162 H N 1.089 120.106 119.070 -0.088 0.000 2.353 162 H HA -0.134 4.419 4.556 -0.005 0.000 0.298 162 H C 2.465 177.736 175.328 -0.095 0.000 1.103 162 H CA 1.492 57.492 56.048 -0.078 0.000 1.293 162 H CB -0.296 29.435 29.762 -0.051 0.000 1.372 162 H HN 0.343 nan 8.280 nan 0.000 0.501 163 R N 0.082 120.590 120.500 0.013 0.000 2.119 163 R HA 0.064 4.401 4.340 -0.005 0.000 0.222 163 R C 2.566 178.800 176.300 -0.110 0.000 1.088 163 R CA 0.763 56.847 56.100 -0.026 0.000 0.984 163 R CB -0.051 30.240 30.300 -0.015 0.000 0.884 163 R HN 0.214 nan 8.270 nan 0.000 0.447 164 A N 1.410 124.069 122.820 -0.269 0.000 1.883 164 A HA -0.131 4.186 4.320 -0.005 0.000 0.217 164 A C 2.095 179.460 177.584 -0.365 0.000 1.186 164 A CA 1.203 52.873 52.037 -0.613 0.000 0.624 164 A CB -0.512 17.739 19.000 -1.249 0.000 0.822 164 A HN 0.160 nan 8.150 nan 0.000 0.444 165 L N -1.027 120.066 121.223 -0.215 0.000 2.156 165 L HA -0.189 4.148 4.340 -0.005 0.000 0.208 165 L C 2.750 179.605 176.870 -0.025 0.000 1.095 165 L CA 1.266 56.053 54.840 -0.088 0.000 0.770 165 L CB -0.921 41.111 42.059 -0.045 0.000 0.914 165 L HN 0.525 nan 8.230 nan 0.000 0.439 166 Q N 0.289 120.079 119.800 -0.017 0.000 2.084 166 Q HA -0.166 4.171 4.340 -0.005 0.000 0.202 166 Q C 2.393 178.403 176.000 0.018 0.000 0.978 166 Q CA 1.226 57.031 55.803 0.004 0.000 0.844 166 Q CB -0.112 28.628 28.738 0.004 0.000 0.898 166 Q HN 0.501 nan 8.270 nan 0.000 0.426 167 L N 0.408 121.643 121.223 0.019 0.000 2.093 167 L HA -0.045 4.292 4.340 -0.005 0.000 0.208 167 L C 1.020 177.949 176.870 0.098 0.000 1.085 167 L CA -0.025 54.854 54.840 0.065 0.000 0.755 167 L CB -0.326 41.790 42.059 0.095 0.000 0.904 167 L HN 0.076 nan 8.230 nan 0.000 0.435 168 A N 0.362 123.242 122.820 0.100 0.000 2.450 168 A HA 0.151 4.468 4.320 -0.005 0.000 0.255 168 A C 1.091 178.727 177.584 0.086 0.000 1.096 168 A CA -0.608 51.509 52.037 0.134 0.000 0.778 168 A CB 0.552 19.655 19.000 0.172 0.000 1.031 168 A HN 0.336 nan 8.150 nan 0.000 0.494 169 Q N 3.670 123.521 119.800 0.086 0.000 1.917 169 Q HA -0.135 4.201 4.340 -0.005 0.000 0.205 169 Q C 0.221 176.253 176.000 0.053 0.000 0.988 169 Q CA 1.234 57.074 55.803 0.061 0.000 0.851 169 Q CB -0.741 28.030 28.738 0.056 0.000 0.916 169 Q HN 0.744 nan 8.270 nan 0.000 0.424 170 R N 2.853 123.388 120.500 0.059 0.000 2.623 170 R HA 0.214 4.551 4.340 -0.005 0.000 0.271 170 R C -2.036 174.294 176.300 0.051 0.000 1.043 170 R CA -1.365 54.764 56.100 0.048 0.000 1.083 170 R CB -0.500 29.832 30.300 0.054 0.000 0.974 170 R HN 0.313 nan 8.270 nan 0.000 0.436 171 P HA -0.070 nan 4.420 nan 0.000 0.264 171 P C -0.596 176.719 177.300 0.025 0.000 1.183 171 P CA 0.211 63.324 63.100 0.021 0.000 0.763 171 P CB 0.452 32.155 31.700 0.005 0.000 0.807 172 V N 3.345 123.276 119.914 0.029 0.000 2.407 172 V HA 0.191 4.308 4.120 -0.005 0.000 0.278 172 V C 0.705 176.800 176.094 0.000 0.000 1.037 172 V CA -0.181 62.143 62.300 0.041 0.000 0.900 172 V CB 1.240 33.098 31.823 0.058 0.000 0.983 172 V HN 0.487 nan 8.190 nan 0.000 0.459 173 S N 5.610 121.297 115.700 -0.023 0.000 2.499 173 S HA 0.629 5.096 4.470 -0.005 0.000 0.279 173 S C -0.293 174.363 174.600 0.094 0.000 1.219 173 S CA -0.487 57.715 58.200 0.003 0.000 1.062 173 S CB 0.713 63.785 63.200 -0.213 0.000 0.978 173 S HN 0.493 nan 8.310 nan 0.000 0.489 174 L N 3.569 124.838 121.223 0.076 0.000 2.307 174 L HA 0.588 4.925 4.340 -0.005 0.000 0.282 174 L C -0.659 176.388 176.870 0.295 0.000 1.051 174 L CA -0.832 53.993 54.840 -0.025 0.000 0.804 174 L CB 1.014 42.653 42.059 -0.702 0.000 1.197 174 L HN 0.413 nan 8.230 nan 0.000 0.431 175 L N 3.385 124.837 121.223 0.382 0.000 2.381 175 L HA 0.805 5.141 4.340 -0.005 0.000 0.274 175 L C -0.444 176.662 176.870 0.394 0.000 0.988 175 L CA -0.136 54.926 54.840 0.371 0.000 0.824 175 L CB 1.567 43.790 42.059 0.273 0.000 1.263 175 L HN 0.650 nan 8.230 nan 0.000 0.410 176 A N 3.253 126.220 122.820 0.244 0.000 2.325 176 A HA 0.922 5.239 4.320 -0.005 0.000 0.333 176 A C -0.668 176.862 177.584 -0.090 0.000 1.155 176 A CA -0.442 51.591 52.037 -0.006 0.000 0.814 176 A CB 1.113 19.785 19.000 -0.548 0.000 1.206 176 A HN 0.716 nan 8.150 nan 0.000 0.482 177 S N 2.418 118.092 115.700 -0.044 0.000 2.548 177 S HA 0.709 5.176 4.470 -0.005 0.000 0.276 177 S C -3.052 171.556 174.600 0.013 0.000 1.129 177 S CA -0.892 57.277 58.200 -0.051 0.000 0.931 177 S CB 2.232 65.403 63.200 -0.049 0.000 1.068 177 S HN 0.643 nan 8.310 nan 0.000 0.480 178 P HA 0.293 nan 4.420 nan 0.000 0.286 178 P C 0.009 177.397 177.300 0.147 0.000 1.261 178 P CA -0.613 62.530 63.100 0.073 0.000 0.821 178 P CB 1.144 32.842 31.700 -0.002 0.000 1.013 179 W N 0.573 121.876 121.300 0.005 0.000 2.846 179 W HA 0.065 4.721 4.660 -0.005 0.000 0.273 179 W C 0.703 177.219 176.519 -0.005 0.000 1.081 179 W CA 0.685 58.049 57.345 0.031 0.000 1.692 179 W CB 0.384 29.878 29.460 0.056 0.000 1.106 179 W HN 0.243 nan 8.180 nan 0.000 0.577 180 T N 0.009 114.652 114.554 0.149 0.000 2.906 180 T HA 0.348 4.695 4.350 -0.005 0.000 0.295 180 T C -0.192 174.326 174.700 -0.303 0.000 1.075 180 T CA -0.395 61.649 62.100 -0.092 0.000 1.005 180 T CB 1.564 70.378 68.868 -0.090 0.000 1.136 180 T HN -0.051 nan 8.240 nan 0.000 0.498 181 S N 2.957 118.211 115.700 -0.744 0.000 2.669 181 S HA 0.660 5.127 4.470 -0.005 0.000 0.270 181 S C -2.737 171.423 174.600 -0.733 0.000 1.225 181 S CA -1.231 56.223 58.200 -1.243 0.000 0.991 181 S CB 0.357 62.312 63.200 -2.075 0.000 0.987 181 S HN 0.550 nan 8.310 nan 0.000 0.552 182 P HA -0.004 nan 4.420 nan 0.000 0.263 182 P C 1.100 177.980 177.300 -0.701 0.000 1.168 182 P CA 0.437 63.152 63.100 -0.642 0.000 0.759 182 P CB 0.214 31.263 31.700 -1.085 0.000 0.782 183 T N -0.561 113.770 114.554 -0.371 0.000 3.023 183 T HA -0.101 4.246 4.350 -0.005 0.000 0.266 183 T C 1.352 175.955 174.700 -0.160 0.000 1.093 183 T CA 0.369 62.327 62.100 -0.236 0.000 1.129 183 T CB -0.642 68.174 68.868 -0.087 0.000 0.899 183 T HN 0.560 nan 8.240 nan 0.000 0.491 184 W N 1.347 122.580 121.300 -0.112 0.000 2.699 184 W HA 0.256 4.913 4.660 -0.006 0.000 0.249 184 W C 0.887 177.368 176.519 -0.064 0.000 1.280 184 W CA -0.303 56.996 57.345 -0.076 0.000 1.345 184 W CB -0.920 28.506 29.460 -0.058 0.000 1.128 184 W HN 0.244 nan 8.180 nan 0.000 0.642 185 L N 0.910 121.806 121.223 -0.544 0.000 2.599 185 L HA 0.136 4.473 4.340 -0.005 0.000 0.230 185 L C 0.737 177.349 176.870 -0.430 0.000 1.141 185 L CA 0.826 55.414 54.840 -0.421 0.000 0.877 185 L CB -0.445 41.206 42.059 -0.680 0.000 1.009 185 L HN -0.221 nan 8.230 nan 0.000 0.447 186 K N -0.582 119.596 120.400 -0.370 0.000 2.156 186 K HA 0.216 4.532 4.320 -0.005 0.000 0.254 186 K C 1.233 177.677 176.600 -0.261 0.000 0.950 186 K CA -0.064 56.011 56.287 -0.355 0.000 0.849 186 K CB 1.868 34.171 32.500 -0.329 0.000 1.100 186 K HN -0.082 nan 8.250 nan 0.000 0.434 187 T N -1.545 112.861 114.554 -0.247 0.000 2.803 187 T HA -0.173 4.174 4.350 -0.005 0.000 0.269 187 T C 1.156 175.780 174.700 -0.125 0.000 1.052 187 T CA 1.583 63.576 62.100 -0.178 0.000 1.136 187 T CB -0.244 68.530 68.868 -0.156 0.000 0.864 187 T HN 0.661 nan 8.240 nan 0.000 0.467 188 N N 1.190 119.816 118.700 -0.123 0.000 2.236 188 N HA 0.190 4.927 4.740 -0.005 0.000 0.196 188 N C 1.457 176.928 175.510 -0.065 0.000 1.114 188 N CA 0.433 53.434 53.050 -0.081 0.000 0.859 188 N CB -0.643 37.803 38.487 -0.069 0.000 0.982 188 N HN 0.603 nan 8.380 nan 0.000 0.493 189 G N -0.214 108.538 108.800 -0.080 0.000 2.379 189 G HA2 -0.076 3.880 3.960 -0.005 0.000 0.297 189 G HA3 -0.076 3.880 3.960 -0.005 0.000 0.297 189 G C 0.062 174.939 174.900 -0.039 0.000 1.004 189 G CA 0.670 45.742 45.100 -0.047 0.000 0.921 189 G HN 0.892 nan 8.290 nan 0.000 0.511 190 A N -1.614 121.169 122.820 -0.061 0.000 2.515 190 A HA 0.855 5.172 4.320 -0.005 0.000 0.296 190 A C 1.190 178.743 177.584 -0.052 0.000 1.094 190 A CA 0.219 52.235 52.037 -0.036 0.000 0.718 190 A CB 1.348 20.343 19.000 -0.007 0.000 1.307 190 A HN 1.463 nan 8.150 nan 0.000 0.408 191 V N -0.842 119.058 119.914 -0.023 0.000 2.809 191 V HA 0.073 4.190 4.120 -0.005 0.000 0.256 191 V C 0.592 176.724 176.094 0.063 0.000 1.080 191 V CA 1.804 64.093 62.300 -0.018 0.000 1.102 191 V CB -1.660 30.142 31.823 -0.034 0.000 0.705 191 V HN 0.963 nan 8.190 nan 0.000 0.475 192 N N -0.134 118.627 118.700 0.101 0.000 3.455 192 N HA 0.635 5.372 4.740 -0.005 0.000 0.358 192 N C 0.493 176.061 175.510 0.096 0.000 1.580 192 N CA 0.156 53.302 53.050 0.160 0.000 0.692 192 N CB 0.447 39.079 38.487 0.241 0.000 1.978 192 N HN 0.864 nan 8.380 nan 0.000 0.651 193 G N -0.116 108.755 108.800 0.118 0.000 2.806 193 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.236 193 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.236 193 G C -0.696 174.222 174.900 0.031 0.000 1.387 193 G CA 0.095 45.239 45.100 0.073 0.000 0.884 193 G HN 0.894 nan 8.290 nan 0.000 0.560 194 K N 0.658 121.060 120.400 0.004 0.000 2.395 194 K HA 0.498 4.814 4.320 -0.005 0.000 0.283 194 K C 0.601 177.162 176.600 -0.065 0.000 1.068 194 K CA 0.825 57.092 56.287 -0.034 0.000 1.039 194 K CB -0.505 31.979 32.500 -0.028 0.000 0.924 194 K HN 1.576 nan 8.250 nan 0.000 0.468 195 G N 1.821 110.558 108.800 -0.104 0.000 2.658 195 G HA2 0.255 4.211 3.960 -0.005 0.000 0.301 195 G HA3 0.255 4.211 3.960 -0.005 0.000 0.301 195 G C -1.341 173.423 174.900 -0.227 0.000 1.481 195 G CA -0.660 44.351 45.100 -0.148 0.000 0.931 195 G HN 0.500 nan 8.290 nan 0.000 0.573 196 S N -0.356 115.188 115.700 -0.259 0.000 2.786 196 S HA 0.710 5.177 4.470 -0.005 0.000 0.307 196 S C 0.367 174.710 174.600 -0.429 0.000 1.121 196 S CA -0.724 57.248 58.200 -0.380 0.000 0.975 196 S CB 0.955 64.017 63.200 -0.232 0.000 1.220 196 S HN 0.591 nan 8.310 nan 0.000 0.550 197 L N 1.580 122.480 121.223 -0.538 0.000 2.461 197 L HA 0.227 4.564 4.340 -0.005 0.000 0.272 197 L C 0.437 177.161 176.870 -0.243 0.000 1.197 197 L CA 0.048 54.596 54.840 -0.488 0.000 0.836 197 L CB 0.114 41.724 42.059 -0.748 0.000 1.105 197 L HN 0.484 nan 8.230 nan 0.000 0.477 198 K N 1.396 121.597 120.400 -0.332 0.000 2.319 198 K HA 0.417 4.734 4.320 -0.005 0.000 0.265 198 K C 0.676 177.244 176.600 -0.054 0.000 1.000 198 K CA 0.573 56.635 56.287 -0.375 0.000 0.943 198 K CB 0.571 32.492 32.500 -0.965 0.000 0.950 198 K HN 0.809 nan 8.250 nan 0.000 0.485 199 G N 1.074 109.872 108.800 -0.004 0.000 2.562 199 G HA2 -0.294 3.663 3.960 -0.005 0.000 0.250 199 G HA3 -0.294 3.663 3.960 -0.005 0.000 0.250 199 G C -1.124 173.812 174.900 0.060 0.000 1.269 199 G CA 0.125 45.307 45.100 0.136 0.000 0.919 199 G HN 0.657 nan 8.290 nan 0.000 0.574 200 Q N -0.918 118.844 119.800 -0.063 0.000 2.451 200 Q HA 0.716 5.053 4.340 -0.005 0.000 0.281 200 Q C -3.040 172.564 176.000 -0.660 0.000 1.099 200 Q CA -2.104 53.524 55.803 -0.292 0.000 0.806 200 Q CB 1.902 30.545 28.738 -0.158 0.000 1.419 200 Q HN 0.483 nan 8.270 nan 0.000 0.427 201 P HA 0.007 nan 4.420 nan 0.000 0.263 201 P C 0.594 177.802 177.300 -0.155 0.000 1.175 201 P CA 1.969 64.841 63.100 -0.379 0.000 0.761 201 P CB 0.445 32.145 31.700 0.001 0.000 0.794 202 G N 1.925 110.722 108.800 -0.005 0.000 2.308 202 G HA2 -0.213 3.743 3.960 -0.005 0.000 0.221 202 G HA3 -0.213 3.743 3.960 -0.005 0.000 0.221 202 G C 0.265 175.196 174.900 0.052 0.000 1.032 202 G CA 0.301 45.418 45.100 0.029 0.000 0.623 202 G HN 0.713 nan 8.290 nan 0.000 0.506 203 D N 0.549 120.975 120.400 0.044 0.000 2.346 203 D HA 0.307 4.944 4.640 -0.005 0.000 0.249 203 D C 1.856 178.228 176.300 0.119 0.000 1.308 203 D CA -0.105 53.942 54.000 0.078 0.000 0.987 203 D CB 0.066 40.932 40.800 0.110 0.000 1.114 203 D HN 0.302 nan 8.370 nan 0.000 0.529 204 I N -0.780 119.772 120.570 -0.030 0.000 2.394 204 I HA -0.262 3.904 4.170 -0.005 0.000 0.251 204 I C 1.507 177.652 176.117 0.046 0.000 1.136 204 I CA 0.931 62.142 61.300 -0.148 0.000 1.425 204 I CB -0.067 37.610 38.000 -0.539 0.000 1.079 204 I HN 0.333 nan 8.210 nan 0.000 0.425 205 Y N -0.334 120.149 120.300 0.305 0.000 2.220 205 Y HA -0.241 4.306 4.550 -0.005 0.000 0.291 205 Y C 2.491 178.585 175.900 0.323 0.000 1.129 205 Y CA 1.561 59.881 58.100 0.367 0.000 1.161 205 Y CB -0.514 38.108 38.460 0.271 0.000 0.997 205 Y HN 0.223 nan 8.280 nan 0.000 0.522 206 H N -0.848 118.466 119.070 0.407 0.000 2.436 206 H HA -0.090 4.463 4.556 -0.006 0.000 0.294 206 H C 2.043 177.652 175.328 0.468 0.000 1.048 206 H CA 1.188 57.510 56.048 0.456 0.000 1.353 206 H CB 0.007 30.030 29.762 0.435 0.000 1.414 206 H HN 0.197 nan 8.280 nan 0.000 0.536 207 Q N -0.211 119.854 119.800 0.441 0.000 2.079 207 Q HA -0.084 4.253 4.340 -0.005 0.000 0.200 207 Q C 2.174 178.376 176.000 0.336 0.000 0.974 207 Q CA 1.528 57.516 55.803 0.309 0.000 0.840 207 Q CB -0.467 28.390 28.738 0.198 0.000 0.898 207 Q HN 0.439 nan 8.270 nan 0.000 0.430 208 T N 0.631 115.425 114.554 0.401 0.000 2.746 208 T HA -0.157 4.190 4.350 -0.005 0.000 0.267 208 T C 1.240 176.242 174.700 0.503 0.000 1.039 208 T CA 0.929 63.291 62.100 0.437 0.000 1.142 208 T CB -0.353 68.833 68.868 0.530 0.000 0.866 208 T HN 0.498 nan 8.240 nan 0.000 0.444 209 W N 1.557 123.000 121.300 0.237 0.000 2.355 209 W HA -0.167 4.490 4.660 -0.005 0.000 0.309 209 W C 2.585 179.391 176.519 0.479 0.000 1.206 209 W CA 0.861 58.340 57.345 0.224 0.000 1.284 209 W CB -0.233 29.246 29.460 0.032 0.000 1.145 209 W HN 0.281 nan 8.180 nan 0.000 0.502 210 A N 0.810 123.893 122.820 0.437 0.000 1.940 210 A HA -0.274 4.043 4.320 -0.005 0.000 0.219 210 A C 1.928 179.594 177.584 0.136 0.000 1.176 210 A CA 2.022 54.146 52.037 0.146 0.000 0.631 210 A CB -1.003 18.014 19.000 0.028 0.000 0.814 210 A HN 0.445 nan 8.150 nan 0.000 0.446 211 R N -2.242 118.381 120.500 0.204 0.000 2.115 211 R HA -0.129 4.208 4.340 -0.005 0.000 0.226 211 R C 1.953 178.342 176.300 0.148 0.000 1.100 211 R CA 1.389 57.578 56.100 0.150 0.000 0.980 211 R CB -0.447 29.952 30.300 0.165 0.000 0.875 211 R HN 0.642 nan 8.270 nan 0.000 0.445 212 Y N 0.127 120.484 120.300 0.095 0.000 2.165 212 Y HA -0.267 4.281 4.550 -0.004 0.000 0.286 212 Y C 1.482 177.337 175.900 -0.075 0.000 1.155 212 Y CA 1.921 60.057 58.100 0.060 0.000 1.164 212 Y CB -0.276 38.281 38.460 0.163 0.000 0.978 212 Y HN 0.003 nan 8.280 nan 0.000 0.513 213 F N -0.932 118.976 119.950 -0.070 0.000 2.120 213 F HA -0.290 4.233 4.527 -0.006 0.000 0.300 213 F C 2.354 178.066 175.800 -0.148 0.000 1.095 213 F CA 1.726 59.640 58.000 -0.144 0.000 1.249 213 F CB -1.013 37.848 39.000 -0.232 0.000 0.995 213 F HN -0.089 nan 8.300 nan 0.000 0.480 214 V N -0.450 119.491 119.914 0.045 0.000 2.453 214 V HA -0.198 3.919 4.120 -0.005 0.000 0.247 214 V C 2.388 178.361 176.094 -0.202 0.000 1.048 214 V CA 1.346 63.619 62.300 -0.045 0.000 1.049 214 V CB -0.427 31.403 31.823 0.010 0.000 0.672 214 V HN 0.160 nan 8.190 nan 0.000 0.457 215 K N -0.179 119.987 120.400 -0.390 0.000 2.057 215 K HA -0.165 4.151 4.320 -0.005 0.000 0.207 215 K C 2.022 178.094 176.600 -0.880 0.000 1.049 215 K CA 1.620 57.417 56.287 -0.817 0.000 0.931 215 K CB -0.775 30.820 32.500 -1.508 0.000 0.714 215 K HN 0.514 nan 8.250 nan 0.000 0.440 216 F N 1.827 121.302 119.950 -0.791 0.000 2.102 216 F HA -0.140 4.384 4.527 -0.005 0.000 0.298 216 F C 1.958 177.592 175.800 -0.277 0.000 1.105 216 F CA 1.232 59.015 58.000 -0.362 0.000 1.239 216 F CB -0.385 38.442 39.000 -0.288 0.000 0.991 216 F HN -0.127 nan 8.300 nan 0.000 0.474 217 L N 0.143 121.097 121.223 -0.448 0.000 2.079 217 L HA -0.233 4.104 4.340 -0.005 0.000 0.210 217 L C 2.139 178.720 176.870 -0.481 0.000 1.081 217 L CA 1.427 55.906 54.840 -0.601 0.000 0.752 217 L CB -0.896 40.706 42.059 -0.761 0.000 0.896 217 L HN 0.138 nan 8.230 nan 0.000 0.433 218 D N 0.221 120.453 120.400 -0.279 0.000 2.117 218 D HA -0.133 4.504 4.640 -0.005 0.000 0.198 218 D C 2.269 178.541 176.300 -0.045 0.000 0.982 218 D CA 1.491 55.476 54.000 -0.025 0.000 0.828 218 D CB -0.077 40.714 40.800 -0.016 0.000 0.967 218 D HN 0.313 nan 8.370 nan 0.000 0.464 219 A N 0.165 122.918 122.820 -0.111 0.000 1.902 219 A HA -0.199 4.118 4.320 -0.005 0.000 0.217 219 A C 2.061 179.674 177.584 0.049 0.000 1.181 219 A CA 1.058 53.091 52.037 -0.007 0.000 0.623 219 A CB -1.007 18.014 19.000 0.034 0.000 0.818 219 A HN 0.194 nan 8.150 nan 0.000 0.443 220 Y N -0.135 120.013 120.300 -0.253 0.000 2.293 220 Y HA -0.013 4.534 4.550 -0.005 0.000 0.291 220 Y C 2.792 178.710 175.900 0.029 0.000 1.137 220 Y CA 0.600 58.621 58.100 -0.132 0.000 1.202 220 Y CB -0.354 37.989 38.460 -0.196 0.000 0.990 220 Y HN 0.340 nan 8.280 nan 0.000 0.537 221 A N -0.159 122.739 122.820 0.131 0.000 1.968 221 A HA -0.145 4.172 4.320 -0.005 0.000 0.217 221 A C 1.992 179.619 177.584 0.072 0.000 1.169 221 A CA 1.330 53.445 52.037 0.130 0.000 0.638 221 A CB -0.507 18.611 19.000 0.196 0.000 0.812 221 A HN 0.485 nan 8.150 nan 0.000 0.446 222 E N -0.474 119.742 120.200 0.027 0.000 2.219 222 E HA -0.204 4.143 4.350 -0.005 0.000 0.198 222 E C 0.922 177.410 176.600 -0.187 0.000 0.998 222 E CA 1.221 57.570 56.400 -0.084 0.000 0.818 222 E CB -0.244 29.378 29.700 -0.131 0.000 0.741 222 E HN 0.728 nan 8.360 nan 0.000 0.477 223 H N 0.073 119.119 119.070 -0.040 0.000 2.517 223 H HA 0.173 4.726 4.556 -0.005 0.000 0.282 223 H C -0.099 175.282 175.328 0.088 0.000 1.023 223 H CA 0.180 56.223 56.048 -0.009 0.000 1.169 223 H CB 0.320 30.012 29.762 -0.116 0.000 1.454 223 H HN 0.055 nan 8.280 nan 0.000 0.556 224 K N 0.577 121.054 120.400 0.130 0.000 3.125 224 K HA -0.160 4.156 4.320 -0.005 0.000 0.268 224 K C -0.663 176.036 176.600 0.164 0.000 1.078 224 K CA 0.314 56.669 56.287 0.113 0.000 0.775 224 K CB -1.691 30.840 32.500 0.051 0.000 1.253 224 K HN 0.298 nan 8.250 nan 0.000 0.486 225 L N 1.607 122.920 121.223 0.151 0.000 2.356 225 L HA 0.310 4.647 4.340 -0.005 0.000 0.277 225 L C 0.047 176.971 176.870 0.089 0.000 0.996 225 L CA -0.872 54.024 54.840 0.092 0.000 0.822 225 L CB 1.722 43.830 42.059 0.083 0.000 1.256 225 L HN 0.029 nan 8.230 nan 0.000 0.413 226 Q N 2.831 122.634 119.800 0.005 0.000 2.345 226 Q HA 0.532 4.869 4.340 -0.005 0.000 0.268 226 Q C -1.128 174.817 176.000 -0.092 0.000 1.054 226 Q CA -0.653 55.188 55.803 0.064 0.000 0.835 226 Q CB 2.601 31.395 28.738 0.093 0.000 1.339 226 Q HN 0.287 nan 8.270 nan 0.000 0.447 227 F N 0.698 120.676 119.950 0.048 0.000 2.394 227 F HA 0.162 4.686 4.527 -0.005 0.000 0.340 227 F C 1.051 176.902 175.800 0.084 0.000 1.105 227 F CA -0.692 57.343 58.000 0.058 0.000 1.124 227 F CB 0.801 39.806 39.000 0.008 0.000 1.145 227 F HN 0.746 nan 8.300 nan 0.000 0.505 228 W N 4.080 125.415 121.300 0.058 0.000 2.381 228 W HA 0.348 5.005 4.660 -0.005 0.000 0.301 228 W C -0.185 176.345 176.519 0.018 0.000 1.205 228 W CA 1.076 58.425 57.345 0.006 0.000 1.285 228 W CB -0.051 29.384 29.460 -0.042 0.000 1.133 228 W HN 0.470 nan 8.180 nan 0.000 0.521 229 A N -0.035 122.583 122.820 -0.336 0.000 2.597 229 A HA 0.520 4.837 4.320 -0.005 0.000 0.292 229 A C -1.334 176.079 177.584 -0.285 0.000 1.057 229 A CA -0.288 51.362 52.037 -0.645 0.000 0.674 229 A CB 0.498 18.540 19.000 -1.597 0.000 1.278 229 A HN 0.632 nan 8.150 nan 0.000 0.416 230 V N -0.885 118.866 119.914 -0.272 0.000 2.864 230 V HA 0.957 5.074 4.120 -0.005 0.000 0.314 230 V C 0.077 176.068 176.094 -0.172 0.000 1.073 230 V CA 0.119 62.323 62.300 -0.161 0.000 0.956 230 V CB 1.381 33.171 31.823 -0.054 0.000 1.023 230 V HN 1.809 nan 8.190 nan 0.000 0.435 231 T N 0.701 115.187 114.554 -0.113 0.000 2.934 231 T HA 0.712 5.059 4.350 -0.005 0.000 0.283 231 T C 1.027 175.706 174.700 -0.035 0.000 1.005 231 T CA -0.044 61.986 62.100 -0.116 0.000 1.041 231 T CB 1.681 70.469 68.868 -0.133 0.000 1.042 231 T HN 1.607 nan 8.240 nan 0.000 0.505 232 A N 0.707 123.469 122.820 -0.097 0.000 2.167 232 A HA 0.392 4.709 4.320 -0.005 0.000 0.214 232 A C 0.729 178.296 177.584 -0.027 0.000 1.151 232 A CA 0.860 52.847 52.037 -0.082 0.000 0.735 232 A CB -0.787 18.111 19.000 -0.169 0.000 0.802 232 A HN 1.044 nan 8.150 nan 0.000 0.467 233 E N -1.467 118.678 120.200 -0.092 0.000 3.260 233 E HA 0.078 4.425 4.350 -0.005 0.000 0.328 233 E C -1.306 175.126 176.600 -0.281 0.000 1.112 233 E CA -0.273 56.056 56.400 -0.119 0.000 0.898 233 E CB -0.510 29.087 29.700 -0.171 0.000 1.191 233 E HN 0.220 nan 8.360 nan 0.000 0.480 234 N N 3.071 121.507 118.700 -0.440 0.000 2.497 234 N HA 0.191 4.928 4.740 -0.005 0.000 0.268 234 N C -0.722 174.441 175.510 -0.577 0.000 1.171 234 N CA 0.539 53.174 53.050 -0.693 0.000 0.948 234 N CB 0.484 38.068 38.487 -1.505 0.000 1.069 234 N HN 0.597 nan 8.380 nan 0.000 0.460 235 E N 1.457 121.312 120.200 -0.576 0.000 2.160 235 E HA -0.194 4.153 4.350 -0.005 0.000 0.180 235 E C -1.649 174.725 176.600 -0.377 0.000 1.452 235 E CA 0.049 56.139 56.400 -0.516 0.000 0.683 235 E CB -0.466 28.984 29.700 -0.415 0.000 1.072 235 E HN 0.688 nan 8.360 nan 0.000 0.332 236 P HA -0.250 nan 4.420 nan 0.000 0.219 236 P C 1.418 178.699 177.300 -0.033 0.000 1.146 236 P CA 1.826 64.898 63.100 -0.047 0.000 0.808 236 P CB 0.095 31.848 31.700 0.088 0.000 0.779 237 S N 0.049 115.656 115.700 -0.155 0.000 2.423 237 S HA -0.020 4.447 4.470 -0.005 0.000 0.231 237 S C 2.251 176.725 174.600 -0.211 0.000 1.014 237 S CA 0.895 59.044 58.200 -0.084 0.000 0.965 237 S CB -1.322 61.811 63.200 -0.113 0.000 0.785 237 S HN 0.132 nan 8.310 nan 0.000 0.495 238 A N 1.973 124.557 122.820 -0.394 0.000 1.940 238 A HA 0.130 4.447 4.320 -0.005 0.000 0.219 238 A C 2.301 179.505 177.584 -0.634 0.000 1.176 238 A CA 1.523 53.096 52.037 -0.774 0.000 0.631 238 A CB -1.706 16.534 19.000 -1.268 0.000 0.814 238 A HN 0.707 nan 8.150 nan 0.000 0.446 239 G N -0.905 107.687 108.800 -0.347 0.000 2.708 239 G HA2 0.133 4.090 3.960 -0.005 0.000 0.210 239 G HA3 0.133 4.090 3.960 -0.005 0.000 0.210 239 G C 1.080 175.900 174.900 -0.133 0.000 1.141 239 G CA 0.696 45.678 45.100 -0.196 0.000 0.788 239 G HN 0.482 nan 8.290 nan 0.000 0.531 240 L N -0.496 120.656 121.223 -0.118 0.000 2.693 240 L HA 0.409 4.746 4.340 -0.005 0.000 0.235 240 L C 0.361 177.203 176.870 -0.047 0.000 1.127 240 L CA -0.089 54.714 54.840 -0.061 0.000 0.914 240 L CB 0.302 42.350 42.059 -0.019 0.000 1.193 240 L HN 0.024 nan 8.230 nan 0.000 0.502 241 L N 1.106 122.294 121.223 -0.059 0.000 2.265 241 L HA 0.287 4.624 4.340 -0.005 0.000 0.289 241 L C 0.544 177.433 176.870 0.032 0.000 1.033 241 L CA -0.489 54.346 54.840 -0.007 0.000 0.814 241 L CB 1.625 43.693 42.059 0.014 0.000 1.203 241 L HN 0.130 nan 8.230 nan 0.000 0.423 242 S N 1.735 117.445 115.700 0.017 0.000 2.537 242 S HA 0.316 4.782 4.470 -0.005 0.000 0.286 242 S C 1.178 175.793 174.600 0.025 0.000 1.299 242 S CA 0.127 58.336 58.200 0.015 0.000 1.067 242 S CB 1.006 64.207 63.200 0.001 0.000 0.864 242 S HN 1.047 nan 8.310 nan 0.000 0.494 243 G N 1.380 110.195 108.800 0.026 0.000 2.159 243 G HA2 -0.312 3.645 3.960 -0.005 0.000 0.256 243 G HA3 -0.312 3.645 3.960 -0.005 0.000 0.256 243 G C -0.105 174.793 174.900 -0.004 0.000 0.977 243 G CA 0.146 45.250 45.100 0.006 0.000 0.652 243 G HN 1.094 nan 8.290 nan 0.000 0.531 244 Y N 2.343 122.587 120.300 -0.093 0.000 2.865 244 Y HA 0.221 4.767 4.550 -0.006 0.000 0.338 244 Y C -0.151 175.657 175.900 -0.153 0.000 1.269 244 Y CA -0.167 57.843 58.100 -0.149 0.000 1.585 244 Y CB 0.910 39.299 38.460 -0.119 0.000 1.224 244 Y HN 0.123 nan 8.280 nan 0.000 0.554 245 P HA -0.080 nan 4.420 nan 0.000 0.231 245 P C -0.409 176.749 177.300 -0.236 0.000 1.168 245 P CA 1.020 63.834 63.100 -0.477 0.000 0.779 245 P CB 0.144 31.477 31.700 -0.611 0.000 0.844 246 F N -0.287 119.537 119.950 -0.210 0.000 2.450 246 F HA 0.384 4.909 4.527 -0.004 0.000 0.328 246 F C 0.986 177.003 175.800 0.361 0.000 1.068 246 F CA -1.791 56.269 58.000 0.100 0.000 1.007 246 F CB 0.382 39.506 39.000 0.207 0.000 1.251 246 F HN -0.375 nan 8.300 nan 0.000 0.492 247 Q N 1.087 121.271 119.800 0.641 0.000 2.283 247 Q HA 0.208 4.545 4.340 -0.005 0.000 0.301 247 Q C -0.414 175.885 176.000 0.500 0.000 1.063 247 Q CA 0.338 56.423 55.803 0.469 0.000 0.952 247 Q CB 0.390 29.339 28.738 0.351 0.000 1.166 247 Q HN 0.707 nan 8.270 nan 0.000 0.381 248 C N 0.186 119.643 119.300 0.261 0.000 3.284 248 C HA 0.881 5.338 4.460 -0.005 0.000 0.348 248 C C -1.841 173.132 174.990 -0.029 0.000 1.448 248 C CA -1.202 57.885 59.018 0.116 0.000 1.223 248 C CB 0.742 28.529 27.740 0.078 0.000 1.588 248 C HN 0.799 nan 8.230 nan 0.000 0.451 249 L N 1.391 122.560 121.223 -0.089 0.000 2.830 249 L HA 0.657 4.994 4.340 -0.005 0.000 0.259 249 L C 0.044 176.816 176.870 -0.164 0.000 0.943 249 L CA 0.624 55.351 54.840 -0.189 0.000 0.997 249 L CB 1.077 43.023 42.059 -0.188 0.000 1.427 249 L HN 1.492 nan 8.230 nan 0.000 0.456 250 G N 3.332 111.967 108.800 -0.274 0.000 2.380 250 G HA2 0.497 4.454 3.960 -0.005 0.000 0.262 250 G HA3 0.497 4.454 3.960 -0.005 0.000 0.262 250 G C -1.148 173.516 174.900 -0.393 0.000 1.243 250 G CA 0.023 45.002 45.100 -0.201 0.000 0.865 250 G HN 0.357 nan 8.290 nan 0.000 0.513 251 F N 0.545 120.471 119.950 -0.039 0.000 2.557 251 F HA 0.372 4.896 4.527 -0.004 0.000 0.316 251 F C 0.896 176.785 175.800 0.149 0.000 1.141 251 F CA -0.846 57.150 58.000 -0.007 0.000 0.922 251 F CB 2.141 41.128 39.000 -0.022 0.000 1.194 251 F HN 0.632 nan 8.300 nan 0.000 0.443 252 T N 0.031 114.725 114.554 0.235 0.000 2.813 252 T HA 0.201 4.547 4.350 -0.005 0.000 0.297 252 T C -1.816 172.692 174.700 -0.321 0.000 1.036 252 T CA -1.505 60.628 62.100 0.054 0.000 1.044 252 T CB 1.090 69.966 68.868 0.014 0.000 0.993 252 T HN 0.333 nan 8.240 nan 0.000 0.535 253 P HA -0.117 nan 4.420 nan 0.000 0.216 253 P C 1.095 178.004 177.300 -0.652 0.000 1.150 253 P CA 1.231 63.374 63.100 -1.596 0.000 0.843 253 P CB 0.100 30.817 31.700 -1.639 0.000 0.787 254 E N -1.399 118.598 120.200 -0.339 0.000 2.047 254 E HA -0.184 4.162 4.350 -0.005 0.000 0.191 254 E C 2.238 178.849 176.600 0.019 0.000 0.987 254 E CA 1.021 57.335 56.400 -0.144 0.000 0.799 254 E CB -1.105 28.539 29.700 -0.094 0.000 0.752 254 E HN 0.485 nan 8.360 nan 0.000 0.449 255 H N -0.039 119.022 119.070 -0.016 0.000 2.353 255 H HA -0.156 4.397 4.556 -0.004 0.000 0.300 255 H C 2.263 177.775 175.328 0.307 0.000 1.090 255 H CA 1.471 57.611 56.048 0.153 0.000 1.327 255 H CB 0.258 30.118 29.762 0.163 0.000 1.383 255 H HN 0.140 nan 8.280 nan 0.000 0.508 256 Q N 0.746 120.727 119.800 0.301 0.000 2.030 256 Q HA -0.239 4.098 4.340 -0.005 0.000 0.204 256 Q C 2.560 178.626 176.000 0.109 0.000 0.986 256 Q CA 1.842 57.736 55.803 0.153 0.000 0.843 256 Q CB -0.115 28.660 28.738 0.061 0.000 0.904 256 Q HN 0.363 nan 8.270 nan 0.000 0.420 257 R N -0.075 120.428 120.500 0.005 0.000 2.133 257 R HA -0.226 4.111 4.340 -0.005 0.000 0.245 257 R C 1.476 177.805 176.300 0.049 0.000 1.137 257 R CA 2.241 58.332 56.100 -0.015 0.000 0.947 257 R CB -0.220 30.039 30.300 -0.069 0.000 0.865 257 R HN 0.428 nan 8.270 nan 0.000 0.437 258 D N -0.628 119.850 120.400 0.131 0.000 2.137 258 D HA -0.127 4.510 4.640 -0.005 0.000 0.202 258 D C 1.609 178.037 176.300 0.213 0.000 0.970 258 D CA 0.818 54.900 54.000 0.137 0.000 0.837 258 D CB -0.389 40.485 40.800 0.124 0.000 0.981 258 D HN 0.188 nan 8.370 nan 0.000 0.475 259 F N 2.080 122.166 119.950 0.228 0.000 2.095 259 F HA -0.182 4.342 4.527 -0.005 0.000 0.298 259 F C 2.107 177.927 175.800 0.033 0.000 1.104 259 F CA 1.154 59.300 58.000 0.244 0.000 1.232 259 F CB -0.461 38.776 39.000 0.396 0.000 0.987 259 F HN -0.143 nan 8.300 nan 0.000 0.475 260 I N 0.343 120.764 120.570 -0.247 0.000 2.127 260 I HA -0.350 3.816 4.170 -0.005 0.000 0.241 260 I C 2.752 178.684 176.117 -0.309 0.000 1.075 260 I CA 1.466 62.522 61.300 -0.406 0.000 1.334 260 I CB -1.141 36.736 38.000 -0.205 0.000 1.040 260 I HN 0.263 nan 8.210 nan 0.000 0.405 261 A N 0.636 123.406 122.820 -0.084 0.000 1.877 261 A HA -0.176 4.140 4.320 -0.005 0.000 0.216 261 A C 2.372 179.938 177.584 -0.030 0.000 1.186 261 A CA 1.473 53.531 52.037 0.034 0.000 0.620 261 A CB -0.388 18.643 19.000 0.051 0.000 0.822 261 A HN 0.276 nan 8.150 nan 0.000 0.443 262 R N -0.546 119.922 120.500 -0.055 0.000 2.100 262 R HA 0.054 4.391 4.340 -0.005 0.000 0.220 262 R C 0.739 176.986 176.300 -0.088 0.000 1.091 262 R CA 1.427 57.508 56.100 -0.033 0.000 0.986 262 R CB -0.367 29.948 30.300 0.026 0.000 0.888 262 R HN 0.629 nan 8.270 nan 0.000 0.444 263 D N -0.738 119.543 120.400 -0.198 0.000 3.239 263 D HA -0.011 4.626 4.640 -0.005 0.000 0.265 263 D C 1.770 177.786 176.300 -0.473 0.000 1.442 263 D CA -0.185 53.689 54.000 -0.210 0.000 1.178 263 D CB -0.261 40.588 40.800 0.083 0.000 1.198 263 D HN -0.091 nan 8.370 nan 0.000 0.366 264 L N 2.097 122.774 121.223 -0.909 0.000 2.056 264 L HA 0.066 4.403 4.340 -0.005 0.000 0.207 264 L C 2.201 178.596 176.870 -0.792 0.000 1.078 264 L CA 2.129 56.394 54.840 -0.958 0.000 0.749 264 L CB -0.945 40.301 42.059 -1.356 0.000 0.901 264 L HN 0.118 nan 8.230 nan 0.000 0.433 265 G N -0.305 107.921 108.800 -0.956 0.000 2.484 265 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.215 265 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.215 265 G C -0.659 173.479 174.900 -1.270 0.000 1.219 265 G CA 0.911 45.078 45.100 -1.554 0.000 0.791 265 G HN 0.367 nan 8.290 nan 0.000 0.550 266 P HA -0.044 nan 4.420 nan 0.000 0.216 266 P C 1.991 179.160 177.300 -0.219 0.000 1.150 266 P CA 1.757 64.658 63.100 -0.331 0.000 0.837 266 P CB -0.291 31.305 31.700 -0.174 0.000 0.786 267 T N -0.192 114.212 114.554 -0.249 0.000 2.708 267 T HA -0.084 4.262 4.350 -0.005 0.000 0.266 267 T C 1.827 176.454 174.700 -0.120 0.000 1.037 267 T CA 1.045 63.055 62.100 -0.150 0.000 1.146 267 T CB -0.932 67.853 68.868 -0.138 0.000 0.865 267 T HN 0.044 nan 8.240 nan 0.000 0.435 268 L N 0.674 121.785 121.223 -0.186 0.000 2.046 268 L HA -0.085 4.252 4.340 -0.005 0.000 0.208 268 L C 3.016 179.877 176.870 -0.015 0.000 1.077 268 L CA 1.223 56.000 54.840 -0.105 0.000 0.747 268 L CB -0.604 41.349 42.059 -0.176 0.000 0.896 268 L HN 0.252 nan 8.230 nan 0.000 0.432 269 A N -0.239 122.557 122.820 -0.040 0.000 1.940 269 A HA -0.247 4.070 4.320 -0.005 0.000 0.219 269 A C 1.969 179.576 177.584 0.039 0.000 1.176 269 A CA 2.017 54.087 52.037 0.054 0.000 0.631 269 A CB -0.608 18.456 19.000 0.105 0.000 0.814 269 A HN 0.436 nan 8.150 nan 0.000 0.446 270 N N -0.079 118.623 118.700 0.003 0.000 2.521 270 N HA -0.016 4.721 4.740 -0.005 0.000 0.188 270 N C 0.505 176.032 175.510 0.028 0.000 1.146 270 N CA 0.773 53.825 53.050 0.004 0.000 0.893 270 N CB -0.220 38.260 38.487 -0.012 0.000 0.975 270 N HN 0.588 nan 8.380 nan 0.000 0.451 271 S N -2.335 113.402 115.700 0.062 0.000 2.747 271 S HA 0.242 4.709 4.470 -0.005 0.000 0.300 271 S C 1.325 175.982 174.600 0.094 0.000 1.121 271 S CA -0.184 58.053 58.200 0.063 0.000 0.995 271 S CB 0.945 64.197 63.200 0.086 0.000 1.113 271 S HN 0.211 nan 8.310 nan 0.000 0.547 272 T N -1.990 112.534 114.554 -0.049 0.000 3.113 272 T HA 0.005 4.352 4.350 -0.005 0.000 0.263 272 T C 0.587 175.025 174.700 -0.436 0.000 1.143 272 T CA 0.690 62.687 62.100 -0.171 0.000 1.090 272 T CB -0.697 68.000 68.868 -0.286 0.000 0.922 272 T HN 0.739 nan 8.240 nan 0.000 0.521 273 H N 1.045 120.058 119.070 -0.094 0.000 2.568 273 H HA 0.180 4.732 4.556 -0.005 0.000 0.302 273 H C 1.383 176.603 175.328 -0.180 0.000 1.065 273 H CA 0.355 56.315 56.048 -0.148 0.000 1.140 273 H CB -0.232 29.492 29.762 -0.063 0.000 1.474 273 H HN 0.830 nan 8.280 nan 0.000 0.545 274 H N -1.201 117.887 119.070 0.030 0.000 2.495 274 H HA 0.008 4.561 4.556 -0.005 0.000 0.287 274 H C 1.417 176.747 175.328 0.002 0.000 1.033 274 H CA 0.618 56.670 56.048 0.008 0.000 1.307 274 H CB 0.077 29.836 29.762 -0.006 0.000 1.401 274 H HN 0.069 nan 8.280 nan 0.000 0.555 275 N N 1.079 119.617 118.700 -0.269 0.000 2.396 275 N HA -0.041 4.696 4.740 -0.005 0.000 0.180 275 N C 0.010 175.481 175.510 -0.066 0.000 1.028 275 N CA 0.524 53.523 53.050 -0.085 0.000 0.893 275 N CB 0.099 38.520 38.487 -0.111 0.000 0.967 275 N HN 0.191 nan 8.380 nan 0.000 0.440 276 V N 3.746 123.625 119.914 -0.059 0.000 2.584 276 V HA -0.083 4.033 4.120 -0.005 0.000 0.303 276 V C 0.978 176.973 176.094 -0.164 0.000 1.035 276 V CA 0.205 62.457 62.300 -0.079 0.000 1.172 276 V CB 0.178 31.987 31.823 -0.022 0.000 0.896 276 V HN 0.150 nan 8.190 nan 0.000 0.486 277 R N 3.443 123.756 120.500 -0.312 0.000 2.577 277 R HA 0.595 4.931 4.340 -0.005 0.000 0.269 277 R C -0.487 175.629 176.300 -0.306 0.000 1.084 277 R CA -0.818 55.071 56.100 -0.352 0.000 1.163 277 R CB 0.810 30.757 30.300 -0.588 0.000 1.100 277 R HN 0.551 nan 8.270 nan 0.000 0.547 278 L N 1.217 122.319 121.223 -0.202 0.000 2.365 278 L HA 0.472 4.809 4.340 -0.005 0.000 0.273 278 L C -1.268 175.508 176.870 -0.156 0.000 1.000 278 L CA -0.349 54.374 54.840 -0.195 0.000 0.819 278 L CB 1.444 43.395 42.059 -0.180 0.000 1.284 278 L HN 0.392 nan 8.230 nan 0.000 0.418 279 L N 5.693 126.802 121.223 -0.190 0.000 2.341 279 L HA 0.562 4.899 4.340 -0.005 0.000 0.278 279 L C 0.081 176.868 176.870 -0.139 0.000 1.005 279 L CA -0.737 54.007 54.840 -0.160 0.000 0.818 279 L CB 1.788 43.727 42.059 -0.202 0.000 1.259 279 L HN 0.768 nan 8.230 nan 0.000 0.418 280 M N 1.869 121.403 119.600 -0.111 0.000 2.363 280 M HA 0.535 5.012 4.480 -0.005 0.000 0.280 280 M C 0.634 176.864 176.300 -0.117 0.000 1.182 280 M CA -0.314 54.933 55.300 -0.088 0.000 0.974 280 M CB 1.197 33.774 32.600 -0.038 0.000 1.452 280 M HN 0.473 nan 8.290 nan 0.000 0.507 281 L N 0.035 121.177 121.223 -0.136 0.000 3.838 281 L HA -0.332 4.005 4.340 -0.005 0.000 0.053 281 L C 0.213 176.807 176.870 -0.460 0.000 4.244 281 L CA 2.922 57.535 54.840 -0.379 0.000 0.724 281 L CB -1.887 39.989 42.059 -0.306 0.000 3.466 281 L HN 1.164 nan 8.230 nan 0.000 0.932 282 D N 0.968 121.166 120.400 -0.337 0.000 2.735 282 D HA -0.087 4.549 4.640 -0.005 0.000 0.235 282 D C -0.311 175.549 176.300 -0.732 0.000 1.175 282 D CA 1.475 55.268 54.000 -0.344 0.000 0.683 282 D CB -0.758 39.879 40.800 -0.270 0.000 1.008 282 D HN 0.716 nan 8.370 nan 0.000 0.416 283 D N -0.698 119.260 120.400 -0.737 0.000 2.779 283 D HA 0.109 4.746 4.640 -0.005 0.000 0.331 283 D C -0.536 175.467 176.300 -0.495 0.000 1.331 283 D CA -0.441 53.048 54.000 -0.852 0.000 0.866 283 D CB 0.618 40.953 40.800 -0.774 0.000 1.409 283 D HN -0.087 nan 8.370 nan 0.000 0.486 284 Q N 0.905 120.489 119.800 -0.360 0.000 2.286 284 Q HA 0.046 4.383 4.340 -0.005 0.000 0.290 284 Q C 1.152 177.056 176.000 -0.160 0.000 1.049 284 Q CA 0.384 56.085 55.803 -0.170 0.000 0.923 284 Q CB 0.429 29.087 28.738 -0.132 0.000 1.183 284 Q HN 0.495 nan 8.270 nan 0.000 0.383 285 R N 1.530 121.984 120.500 -0.077 0.000 2.159 285 R HA -0.206 4.130 4.340 -0.005 0.000 0.237 285 R C 1.900 178.160 176.300 -0.066 0.000 1.131 285 R CA 1.690 57.753 56.100 -0.062 0.000 0.982 285 R CB -0.951 29.335 30.300 -0.024 0.000 0.868 285 R HN 0.524 nan 8.270 nan 0.000 0.453 286 L N -0.206 120.966 121.223 -0.085 0.000 2.283 286 L HA -0.111 4.226 4.340 -0.005 0.000 0.217 286 L C 1.708 178.563 176.870 -0.025 0.000 1.104 286 L CA 1.633 56.432 54.840 -0.068 0.000 0.772 286 L CB -0.531 41.472 42.059 -0.093 0.000 0.899 286 L HN 0.181 nan 8.230 nan 0.000 0.439 287 L N -0.672 120.520 121.223 -0.053 0.000 2.554 287 L HA 0.171 4.508 4.340 -0.005 0.000 0.226 287 L C 0.869 177.833 176.870 0.156 0.000 1.137 287 L CA -0.072 54.780 54.840 0.020 0.000 0.863 287 L CB -0.164 41.730 42.059 -0.275 0.000 0.985 287 L HN 0.238 nan 8.230 nan 0.000 0.451 288 L N 0.725 121.996 121.223 0.081 0.000 2.343 288 L HA 0.247 4.584 4.340 -0.005 0.000 0.275 288 L C -1.232 175.707 176.870 0.115 0.000 1.056 288 L CA -1.555 53.352 54.840 0.112 0.000 0.804 288 L CB 1.334 43.428 42.059 0.058 0.000 1.203 288 L HN -0.188 nan 8.230 nan 0.000 0.440 289 P HA -0.096 nan 4.420 nan 0.000 0.227 289 P C 1.160 178.594 177.300 0.223 0.000 1.161 289 P CA 0.791 64.004 63.100 0.187 0.000 0.788 289 P CB 0.153 31.961 31.700 0.181 0.000 0.822 290 H N -0.466 118.684 119.070 0.133 0.000 2.272 290 H HA -0.216 4.337 4.556 -0.006 0.000 0.289 290 H C 1.615 177.008 175.328 0.107 0.000 1.100 290 H CA 2.395 58.511 56.048 0.113 0.000 1.209 290 H CB -1.087 28.736 29.762 0.103 0.000 1.348 290 H HN 0.056 nan 8.280 nan 0.000 0.481 291 W N 0.193 121.417 121.300 -0.126 0.000 2.342 291 W HA -0.120 4.537 4.660 -0.005 0.000 0.297 291 W C 2.887 179.259 176.519 -0.244 0.000 1.213 291 W CA 2.327 59.547 57.345 -0.208 0.000 1.251 291 W CB -0.654 28.741 29.460 -0.108 0.000 1.136 291 W HN 0.399 nan 8.180 nan 0.000 0.526 292 A N -0.526 122.303 122.820 0.015 0.000 1.929 292 A HA -0.132 4.185 4.320 -0.005 0.000 0.216 292 A C 1.875 179.193 177.584 -0.442 0.000 1.176 292 A CA 1.575 53.467 52.037 -0.241 0.000 0.628 292 A CB -0.552 18.338 19.000 -0.185 0.000 0.816 292 A HN 0.231 nan 8.150 nan 0.000 0.444 293 K N -0.321 120.012 120.400 -0.112 0.000 2.009 293 K HA -0.112 4.205 4.320 -0.005 0.000 0.210 293 K C 1.881 178.400 176.600 -0.135 0.000 1.049 293 K CA 1.682 57.990 56.287 0.035 0.000 0.929 293 K CB -0.413 32.159 32.500 0.120 0.000 0.714 293 K HN 0.270 nan 8.250 nan 0.000 0.440 294 V N 0.555 120.289 119.914 -0.301 0.000 2.255 294 V HA -0.264 3.853 4.120 -0.005 0.000 0.247 294 V C 2.209 178.151 176.094 -0.252 0.000 1.051 294 V CA 1.826 63.931 62.300 -0.325 0.000 1.018 294 V CB -0.450 31.044 31.823 -0.549 0.000 0.641 294 V HN 0.114 nan 8.190 nan 0.000 0.445 295 V N -0.447 119.303 119.914 -0.273 0.000 2.323 295 V HA -0.159 3.958 4.120 -0.005 0.000 0.244 295 V C 2.135 178.102 176.094 -0.212 0.000 1.041 295 V CA 1.773 63.946 62.300 -0.213 0.000 1.025 295 V CB -0.489 31.231 31.823 -0.172 0.000 0.656 295 V HN 0.435 nan 8.190 nan 0.000 0.451 296 L N 0.557 121.576 121.223 -0.339 0.000 2.446 296 L HA -0.012 4.324 4.340 -0.005 0.000 0.219 296 L C 2.425 179.214 176.870 -0.136 0.000 1.116 296 L CA 1.259 55.874 54.840 -0.374 0.000 0.844 296 L CB -0.691 40.854 42.059 -0.857 0.000 0.970 296 L HN 0.529 nan 8.230 nan 0.000 0.457 297 T N -4.318 110.206 114.554 -0.050 0.000 3.160 297 T HA -0.062 4.285 4.350 -0.005 0.000 0.257 297 T C 0.501 175.201 174.700 -0.000 0.000 1.147 297 T CA -0.055 62.080 62.100 0.059 0.000 1.064 297 T CB -0.304 68.619 68.868 0.091 0.000 0.949 297 T HN 0.084 nan 8.240 nan 0.000 0.526 298 D N 2.012 122.387 120.400 -0.041 0.000 2.392 298 D HA 0.321 4.958 4.640 -0.005 0.000 0.228 298 D C -1.977 174.295 176.300 -0.046 0.000 1.074 298 D CA -2.853 51.124 54.000 -0.040 0.000 0.838 298 D CB 2.089 42.861 40.800 -0.046 0.000 1.067 298 D HN -0.035 nan 8.370 nan 0.000 0.511 299 P HA -0.030 nan 4.420 nan 0.000 0.225 299 P C 0.888 178.132 177.300 -0.093 0.000 1.156 299 P CA 0.512 63.574 63.100 -0.062 0.000 0.787 299 P CB 0.527 32.196 31.700 -0.052 0.000 0.802 300 E N -0.142 120.020 120.200 -0.062 0.000 2.208 300 E HA -0.044 4.303 4.350 -0.005 0.000 0.193 300 E C 1.949 178.555 176.600 0.009 0.000 0.988 300 E CA 1.091 57.462 56.400 -0.047 0.000 0.828 300 E CB -0.698 29.003 29.700 0.001 0.000 0.763 300 E HN 0.211 nan 8.360 nan 0.000 0.478 301 A N 1.190 124.014 122.820 0.007 0.000 1.861 301 A HA 0.125 4.442 4.320 -0.005 0.000 0.212 301 A C 2.388 179.969 177.584 -0.005 0.000 1.199 301 A CA 1.449 53.514 52.037 0.046 0.000 0.613 301 A CB -0.611 18.381 19.000 -0.013 0.000 0.846 301 A HN 0.236 nan 8.150 nan 0.000 0.446 302 A N 1.196 123.970 122.820 -0.076 0.000 1.978 302 A HA -0.199 4.118 4.320 -0.005 0.000 0.220 302 A C 2.005 179.515 177.584 -0.123 0.000 1.170 302 A CA 2.094 54.073 52.037 -0.096 0.000 0.636 302 A CB -0.645 18.302 19.000 -0.089 0.000 0.810 302 A HN 0.716 nan 8.150 nan 0.000 0.448 303 K N -1.576 118.691 120.400 -0.222 0.000 2.360 303 K HA -0.139 4.178 4.320 -0.005 0.000 0.201 303 K C 1.123 177.496 176.600 -0.379 0.000 1.046 303 K CA 1.811 57.898 56.287 -0.332 0.000 0.940 303 K CB -0.521 31.698 32.500 -0.468 0.000 0.748 303 K HN 0.608 nan 8.250 nan 0.000 0.465 304 Y N 0.645 120.896 120.300 -0.082 0.000 2.458 304 Y HA 0.208 4.755 4.550 -0.006 0.000 0.254 304 Y C 0.194 176.033 175.900 -0.102 0.000 1.120 304 Y CA -0.899 57.140 58.100 -0.101 0.000 1.282 304 Y CB 0.970 39.343 38.460 -0.144 0.000 1.109 304 Y HN -0.197 nan 8.280 nan 0.000 0.526 305 V N 0.963 120.897 119.914 0.034 0.000 2.385 305 V HA 0.020 4.137 4.120 -0.005 0.000 0.269 305 V C 0.684 176.790 176.094 0.020 0.000 1.043 305 V CA -0.267 62.027 62.300 -0.011 0.000 0.906 305 V CB 0.929 32.715 31.823 -0.062 0.000 0.995 305 V HN 0.328 nan 8.190 nan 0.000 0.467 306 H N 3.907 122.930 119.070 -0.079 0.000 2.465 306 H HA 0.401 4.953 4.556 -0.005 0.000 0.289 306 H C 0.787 176.092 175.328 -0.039 0.000 1.022 306 H CA 1.040 57.054 56.048 -0.057 0.000 1.340 306 H CB 0.612 30.327 29.762 -0.078 0.000 1.437 306 H HN 0.748 nan 8.280 nan 0.000 0.539 307 G N -0.616 108.094 108.800 -0.148 0.000 2.687 307 G HA2 0.495 4.452 3.960 -0.005 0.000 0.291 307 G HA3 0.495 4.452 3.960 -0.005 0.000 0.291 307 G C -1.607 173.236 174.900 -0.096 0.000 1.420 307 G CA -0.754 44.243 45.100 -0.171 0.000 0.796 307 G HN 0.151 nan 8.290 nan 0.000 0.485 308 I N 0.935 121.472 120.570 -0.056 0.000 2.447 308 I HA 0.550 4.717 4.170 -0.005 0.000 0.287 308 I C 0.344 176.454 176.117 -0.012 0.000 1.023 308 I CA -0.806 60.465 61.300 -0.048 0.000 1.083 308 I CB 2.071 40.048 38.000 -0.037 0.000 1.245 308 I HN 0.615 nan 8.210 nan 0.000 0.434 309 A N 6.697 129.498 122.820 -0.032 0.000 2.301 309 A HA 0.763 5.080 4.320 -0.005 0.000 0.298 309 A C -0.255 177.309 177.584 -0.033 0.000 1.185 309 A CA -0.443 51.608 52.037 0.024 0.000 0.830 309 A CB 0.805 19.814 19.000 0.015 0.000 1.112 309 A HN 0.609 nan 8.150 nan 0.000 0.508 310 V N 0.802 120.716 119.914 -0.000 0.000 2.864 310 V HA 0.628 4.745 4.120 -0.005 0.000 0.314 310 V C -0.382 175.788 176.094 0.127 0.000 1.073 310 V CA -0.810 61.491 62.300 0.002 0.000 0.956 310 V CB 1.334 33.159 31.823 0.004 0.000 1.023 310 V HN 0.911 nan 8.190 nan 0.000 0.435 311 H N 1.884 120.882 119.070 -0.120 0.000 2.499 311 H HA 0.317 4.870 4.556 -0.005 0.000 0.340 311 H C -0.634 174.761 175.328 0.111 0.000 1.148 311 H CA -0.541 55.455 56.048 -0.087 0.000 1.215 311 H CB 1.961 31.657 29.762 -0.110 0.000 1.529 311 H HN 0.783 nan 8.280 nan 0.000 0.510 312 W N 0.800 122.132 121.300 0.054 0.000 2.576 312 W HA -0.052 4.604 4.660 -0.006 0.000 0.275 312 W C 1.888 178.459 176.519 0.086 0.000 1.241 312 W CA -0.071 57.290 57.345 0.026 0.000 1.328 312 W CB -0.890 28.547 29.460 -0.038 0.000 1.092 312 W HN 0.743 nan 8.180 nan 0.000 0.586 313 Y N 0.788 121.236 120.300 0.248 0.000 2.073 313 Y HA -0.283 4.264 4.550 -0.005 0.000 0.270 313 Y C 1.681 177.703 175.900 0.203 0.000 1.226 313 Y CA 1.989 60.215 58.100 0.210 0.000 1.117 313 Y CB -0.453 38.111 38.460 0.174 0.000 0.939 313 Y HN -0.282 nan 8.280 nan 0.000 0.504 314 L N 0.409 121.742 121.223 0.185 0.000 2.978 314 L HA 0.083 4.420 4.340 -0.005 0.000 0.239 314 L C 0.582 177.236 176.870 -0.360 0.000 1.293 314 L CA -0.252 54.484 54.840 -0.174 0.000 1.085 314 L CB -0.092 41.882 42.059 -0.141 0.000 1.432 314 L HN 0.144 nan 8.230 nan 0.000 0.512 315 D N 0.950 121.268 120.400 -0.137 0.000 2.144 315 D HA -0.183 4.454 4.640 -0.005 0.000 0.200 315 D C 1.995 178.204 176.300 -0.152 0.000 0.978 315 D CA 1.237 55.168 54.000 -0.116 0.000 0.833 315 D CB 0.041 40.804 40.800 -0.061 0.000 0.961 315 D HN 0.469 nan 8.370 nan 0.000 0.470 316 F N 0.053 119.980 119.950 -0.039 0.000 2.307 316 F HA -0.039 4.485 4.527 -0.005 0.000 0.301 316 F C 1.700 177.492 175.800 -0.013 0.000 1.076 316 F CA 0.673 58.655 58.000 -0.029 0.000 1.383 316 F CB -0.903 38.079 39.000 -0.029 0.000 1.055 316 F HN -0.092 nan 8.300 nan 0.000 0.526 317 L N 0.310 121.138 121.223 -0.658 0.000 2.554 317 L HA 0.321 4.657 4.340 -0.005 0.000 0.226 317 L C 0.650 177.409 176.870 -0.185 0.000 1.137 317 L CA 0.326 54.931 54.840 -0.391 0.000 0.863 317 L CB -0.530 41.217 42.059 -0.520 0.000 0.985 317 L HN 0.332 nan 8.230 nan 0.000 0.451 318 A N -0.185 122.539 122.820 -0.159 0.000 2.509 318 A HA 0.562 4.879 4.320 -0.005 0.000 0.282 318 A C -2.691 174.835 177.584 -0.097 0.000 1.054 318 A CA -0.971 51.002 52.037 -0.107 0.000 0.820 318 A CB 0.620 19.556 19.000 -0.107 0.000 1.333 318 A HN -0.191 nan 8.150 nan 0.000 0.409 319 P HA 0.208 nan 4.420 nan 0.000 0.265 319 P C 1.204 178.394 177.300 -0.184 0.000 1.187 319 P CA 0.724 63.759 63.100 -0.107 0.000 0.766 319 P CB 0.950 32.600 31.700 -0.082 0.000 0.820 320 A N 4.371 127.021 122.820 -0.282 0.000 1.908 320 A HA -0.241 4.076 4.320 -0.005 0.000 0.218 320 A C 2.066 179.241 177.584 -0.681 0.000 1.181 320 A CA 1.787 53.535 52.037 -0.483 0.000 0.627 320 A CB -0.987 17.621 19.000 -0.654 0.000 0.818 320 A HN 0.587 nan 8.150 nan 0.000 0.445 321 K N -0.396 119.586 120.400 -0.695 0.000 2.097 321 K HA -0.045 4.272 4.320 -0.005 0.000 0.205 321 K C 2.014 178.528 176.600 -0.145 0.000 1.050 321 K CA 1.134 57.157 56.287 -0.441 0.000 0.938 321 K CB -0.290 32.117 32.500 -0.154 0.000 0.718 321 K HN 0.372 nan 8.250 nan 0.000 0.442 322 A N 0.386 123.137 122.820 -0.116 0.000 2.066 322 A HA -0.091 4.226 4.320 -0.005 0.000 0.218 322 A C 1.911 179.483 177.584 -0.020 0.000 1.157 322 A CA 1.875 53.886 52.037 -0.043 0.000 0.670 322 A CB -0.431 18.547 19.000 -0.037 0.000 0.804 322 A HN 0.637 nan 8.150 nan 0.000 0.453 323 T N -3.027 111.498 114.554 -0.048 0.000 3.499 323 T HA 0.207 4.554 4.350 -0.005 0.000 0.227 323 T C 1.799 176.514 174.700 0.024 0.000 0.946 323 T CA 0.560 62.653 62.100 -0.011 0.000 1.368 323 T CB -0.711 68.134 68.868 -0.039 0.000 1.227 323 T HN 0.110 nan 8.240 nan 0.000 0.398 324 L N 1.359 122.581 121.223 -0.001 0.000 2.046 324 L HA 0.151 4.488 4.340 -0.005 0.000 0.208 324 L C 3.116 180.107 176.870 0.202 0.000 1.077 324 L CA 1.713 56.606 54.840 0.088 0.000 0.747 324 L CB -1.070 41.039 42.059 0.082 0.000 0.896 324 L HN 0.589 nan 8.230 nan 0.000 0.432 325 G N -0.568 108.333 108.800 0.168 0.000 2.394 325 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.215 325 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.215 325 G C 1.471 176.507 174.900 0.226 0.000 1.165 325 G CA 0.566 45.883 45.100 0.361 0.000 0.784 325 G HN 0.277 nan 8.290 nan 0.000 0.535 326 E N 0.678 120.954 120.200 0.127 0.000 2.077 326 E HA -0.086 4.261 4.350 -0.005 0.000 0.193 326 E C 2.620 179.277 176.600 0.094 0.000 0.989 326 E CA 1.719 58.172 56.400 0.089 0.000 0.800 326 E CB -0.650 29.087 29.700 0.061 0.000 0.746 326 E HN 0.305 nan 8.360 nan 0.000 0.452 327 T N 0.262 114.896 114.554 0.134 0.000 2.652 327 T HA -0.209 4.138 4.350 -0.005 0.000 0.267 327 T C 1.666 176.465 174.700 0.165 0.000 1.039 327 T CA 1.468 63.682 62.100 0.190 0.000 1.153 327 T CB -0.615 68.362 68.868 0.182 0.000 0.863 327 T HN 0.373 nan 8.240 nan 0.000 0.428 328 H N 1.351 120.439 119.070 0.030 0.000 2.353 328 H HA -0.077 4.476 4.556 -0.005 0.000 0.298 328 H C 2.656 177.908 175.328 -0.126 0.000 1.103 328 H CA 1.879 57.863 56.048 -0.106 0.000 1.293 328 H CB -0.113 29.405 29.762 -0.406 0.000 1.372 328 H HN 0.227 nan 8.280 nan 0.000 0.501 329 R N 0.056 120.514 120.500 -0.069 0.000 2.096 329 R HA -0.145 4.191 4.340 -0.005 0.000 0.240 329 R C 2.724 178.879 176.300 -0.242 0.000 1.139 329 R CA 1.783 57.813 56.100 -0.116 0.000 0.952 329 R CB -0.105 30.178 30.300 -0.028 0.000 0.854 329 R HN 0.317 nan 8.270 nan 0.000 0.436 330 L N -1.201 119.848 121.223 -0.290 0.000 2.209 330 L HA 0.019 4.355 4.340 -0.005 0.000 0.207 330 L C 0.233 176.488 176.870 -1.025 0.000 1.094 330 L CA 0.622 55.079 54.840 -0.638 0.000 0.790 330 L CB 0.233 41.880 42.059 -0.687 0.000 0.932 330 L HN 0.077 nan 8.230 nan 0.000 0.447 331 F N -0.628 119.241 119.950 -0.135 0.000 2.622 331 F HA 0.309 4.832 4.527 -0.006 0.000 0.338 331 F C -1.681 173.980 175.800 -0.232 0.000 1.334 331 F CA -1.682 56.236 58.000 -0.137 0.000 1.179 331 F CB 0.303 39.252 39.000 -0.084 0.000 1.471 331 F HN -0.179 nan 8.300 nan 0.000 0.576 332 P HA -0.113 nan 4.420 nan 0.000 0.225 332 P C 0.405 177.583 177.300 -0.204 0.000 1.148 332 P CA 1.246 64.022 63.100 -0.540 0.000 0.779 332 P CB 0.414 31.859 31.700 -0.426 0.000 0.780 333 N N -0.857 117.802 118.700 -0.069 0.000 2.236 333 N HA 0.042 4.779 4.740 -0.005 0.000 0.196 333 N C -0.057 175.453 175.510 0.000 0.000 1.114 333 N CA 0.437 53.482 53.050 -0.008 0.000 0.859 333 N CB 0.266 38.754 38.487 0.002 0.000 0.982 333 N HN 0.081 nan 8.380 nan 0.000 0.493 334 T N 2.551 117.110 114.554 0.009 0.000 2.770 334 T HA 0.306 4.653 4.350 -0.005 0.000 0.297 334 T C 0.562 175.252 174.700 -0.017 0.000 0.997 334 T CA -0.762 61.322 62.100 -0.027 0.000 0.949 334 T CB 0.842 69.701 68.868 -0.016 0.000 0.941 334 T HN 0.079 nan 8.240 nan 0.000 0.457 335 M N 3.499 123.043 119.600 -0.094 0.000 2.252 335 M HA 0.382 4.859 4.480 -0.005 0.000 0.333 335 M C -1.009 175.293 176.300 0.003 0.000 1.111 335 M CA 0.210 55.490 55.300 -0.033 0.000 1.140 335 M CB -0.333 32.222 32.600 -0.075 0.000 1.538 335 M HN 0.373 nan 8.290 nan 0.000 0.448 336 L N 3.918 125.169 121.223 0.047 0.000 2.295 336 L HA 0.672 5.009 4.340 -0.005 0.000 0.285 336 L C -1.045 175.816 176.870 -0.014 0.000 1.035 336 L CA -0.267 54.591 54.840 0.030 0.000 0.806 336 L CB 1.033 43.120 42.059 0.046 0.000 1.214 336 L HN 0.827 nan 8.230 nan 0.000 0.426 337 F N 2.311 122.147 119.950 -0.189 0.000 2.578 337 F HA 0.697 5.221 4.527 -0.006 0.000 0.311 337 F C -0.412 175.197 175.800 -0.318 0.000 1.094 337 F CA -0.698 57.128 58.000 -0.291 0.000 0.923 337 F CB 1.719 40.652 39.000 -0.112 0.000 1.230 337 F HN 0.407 nan 8.300 nan 0.000 0.450 338 A N 3.324 125.496 122.820 -1.080 0.000 2.478 338 A HA 0.429 4.746 4.320 -0.005 0.000 0.327 338 A C 0.520 177.702 177.584 -0.671 0.000 1.431 338 A CA 0.196 51.778 52.037 -0.758 0.000 1.014 338 A CB -0.226 18.266 19.000 -0.846 0.000 1.143 338 A HN 0.923 nan 8.150 nan 0.000 0.532 339 S N 1.305 116.909 115.700 -0.160 0.000 2.496 339 S HA 0.068 4.535 4.470 -0.005 0.000 0.224 339 S C 0.507 174.979 174.600 -0.213 0.000 0.996 339 S CA 0.746 58.986 58.200 0.067 0.000 0.927 339 S CB 0.057 63.370 63.200 0.189 0.000 0.774 339 S HN 0.740 nan 8.310 nan 0.000 0.524 340 E N 0.736 120.632 120.200 -0.505 0.000 2.923 340 E HA 0.516 4.863 4.350 -0.005 0.000 0.266 340 E C -1.243 174.941 176.600 -0.695 0.000 1.157 340 E CA -0.349 55.632 56.400 -0.698 0.000 0.795 340 E CB 0.968 29.863 29.700 -1.341 0.000 1.454 340 E HN 0.383 nan 8.360 nan 0.000 0.386 341 A N 3.128 125.481 122.820 -0.779 0.000 2.922 341 A HA 0.397 4.713 4.320 -0.005 0.000 0.298 341 A C -0.539 176.591 177.584 -0.757 0.000 1.588 341 A CA -0.334 50.793 52.037 -1.516 0.000 1.288 341 A CB -0.236 17.793 19.000 -1.619 0.000 1.130 341 A HN 0.522 nan 8.150 nan 0.000 0.557 342 C N 2.744 121.907 119.300 -0.227 0.000 2.931 342 C HA 0.651 5.108 4.460 -0.005 0.000 0.370 342 C C -0.689 174.517 174.990 0.360 0.000 1.071 342 C CA -0.254 58.859 59.018 0.160 0.000 1.266 342 C CB 0.477 28.368 27.740 0.252 0.000 1.691 342 C HN 0.937 nan 8.230 nan 0.000 0.511 343 V N 2.916 123.023 119.914 0.322 0.000 3.103 343 V HA 1.073 5.189 4.120 -0.005 0.000 0.318 343 V C 0.418 176.572 176.094 0.100 0.000 1.114 343 V CA 0.046 62.428 62.300 0.135 0.000 1.020 343 V CB 1.421 33.266 31.823 0.037 0.000 1.085 343 V HN 1.880 nan 8.190 nan 0.000 0.446 344 G N -0.082 108.581 108.800 -0.228 0.000 2.026 344 G HA2 0.489 4.446 3.960 -0.005 0.000 0.208 344 G HA3 0.489 4.446 3.960 -0.005 0.000 0.208 344 G C -0.571 174.334 174.900 0.009 0.000 1.640 344 G CA 0.114 45.201 45.100 -0.022 0.000 0.946 344 G HN 1.617 nan 8.290 nan 0.000 0.709 345 S N 1.452 117.101 115.700 -0.084 0.000 2.949 345 S HA 0.454 4.921 4.470 -0.005 0.000 0.136 345 S C -0.418 173.979 174.600 -0.338 0.000 0.855 345 S CA 0.249 58.334 58.200 -0.191 0.000 0.869 345 S CB -0.934 62.207 63.200 -0.098 0.000 1.577 345 S HN 1.476 nan 8.310 nan 0.000 0.602 346 K N 1.054 121.207 120.400 -0.412 0.000 2.688 346 K HA -0.106 4.211 4.320 -0.005 0.000 1.023 346 K C 0.316 176.490 176.600 -0.711 0.000 1.119 346 K CA 0.539 56.330 56.287 -0.826 0.000 1.018 346 K CB -1.671 29.953 32.500 -1.459 0.000 3.354 346 K HN 0.524 nan 8.250 nan 0.000 0.125 347 F N 0.921 120.662 119.950 -0.349 0.000 2.271 347 F HA -0.159 4.365 4.527 -0.005 0.000 0.302 347 F C 1.184 177.037 175.800 0.087 0.000 1.063 347 F CA 1.298 59.280 58.000 -0.031 0.000 1.362 347 F CB -0.292 38.767 39.000 0.098 0.000 1.060 347 F HN 0.645 nan 8.300 nan 0.000 0.521 348 W N 0.987 122.033 121.300 -0.422 0.000 3.239 348 W HA 0.555 5.212 4.660 -0.006 0.000 0.368 348 W C -0.367 176.086 176.519 -0.110 0.000 1.154 348 W CA -0.965 56.212 57.345 -0.280 0.000 1.860 348 W CB -0.823 28.336 29.460 -0.502 0.000 1.094 348 W HN -0.079 nan 8.180 nan 0.000 0.643 349 E N 1.011 121.038 120.200 -0.287 0.000 2.320 349 E HA 0.224 4.571 4.350 -0.005 0.000 0.264 349 E C -0.135 176.437 176.600 -0.046 0.000 0.923 349 E CA -1.003 55.297 56.400 -0.165 0.000 0.796 349 E CB 1.761 31.255 29.700 -0.345 0.000 1.262 349 E HN -0.018 nan 8.360 nan 0.000 0.428 350 Q N 0.347 120.145 119.800 -0.004 0.000 2.492 350 Q HA 0.087 4.424 4.340 -0.005 0.000 0.238 350 Q C 0.882 176.888 176.000 0.011 0.000 1.045 350 Q CA 0.018 55.836 55.803 0.023 0.000 0.934 350 Q CB 0.929 29.688 28.738 0.034 0.000 1.276 350 Q HN 0.515 nan 8.270 nan 0.000 0.521 351 S N -0.039 115.691 115.700 0.049 0.000 2.359 351 S HA -0.099 4.368 4.470 -0.005 0.000 0.222 351 S C 0.652 175.276 174.600 0.040 0.000 1.038 351 S CA 0.838 59.085 58.200 0.079 0.000 1.051 351 S CB 0.206 63.452 63.200 0.078 0.000 0.944 351 S HN 0.403 nan 8.310 nan 0.000 0.433 352 V N 2.339 122.255 119.914 0.003 0.000 2.384 352 V HA 0.411 4.528 4.120 -0.005 0.000 0.287 352 V C -0.267 175.761 176.094 -0.111 0.000 1.020 352 V CA -0.506 61.774 62.300 -0.032 0.000 0.850 352 V CB 1.387 33.203 31.823 -0.012 0.000 0.987 352 V HN 0.226 nan 8.190 nan 0.000 0.436 353 R N 4.962 125.329 120.500 -0.221 0.000 2.337 353 R HA 0.516 4.853 4.340 -0.005 0.000 0.319 353 R C -1.013 175.105 176.300 -0.303 0.000 0.954 353 R CA -0.671 55.127 56.100 -0.502 0.000 0.840 353 R CB 1.562 31.312 30.300 -0.917 0.000 1.164 353 R HN 0.602 nan 8.270 nan 0.000 0.472 354 L N 2.956 124.119 121.223 -0.100 0.000 2.515 354 L HA 0.168 4.505 4.340 -0.005 0.000 0.281 354 L C 1.158 178.137 176.870 0.182 0.000 1.131 354 L CA 0.648 55.445 54.840 -0.072 0.000 0.905 354 L CB 0.686 42.401 42.059 -0.572 0.000 1.246 354 L HN 1.071 nan 8.230 nan 0.000 0.463 355 G N 1.720 110.604 108.800 0.140 0.000 2.148 355 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.203 355 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.203 355 G C 0.357 175.404 174.900 0.244 0.000 0.993 355 G CA 0.038 45.279 45.100 0.234 0.000 0.661 355 G HN 0.601 nan 8.290 nan 0.000 0.518 356 S N 0.404 116.177 115.700 0.123 0.000 2.519 356 S HA 0.131 4.598 4.470 -0.005 0.000 0.310 356 S C 1.394 176.087 174.600 0.155 0.000 1.201 356 S CA 0.562 58.813 58.200 0.086 0.000 1.179 356 S CB -0.403 62.743 63.200 -0.091 0.000 1.104 356 S HN 0.444 nan 8.310 nan 0.000 0.527 357 W N 4.686 126.009 121.300 0.039 0.000 2.342 357 W HA -0.180 4.477 4.660 -0.005 0.000 0.297 357 W C 0.908 177.411 176.519 -0.027 0.000 1.213 357 W CA 1.598 58.964 57.345 0.035 0.000 1.251 357 W CB -0.225 29.251 29.460 0.027 0.000 1.136 357 W HN 0.724 nan 8.180 nan 0.000 0.526 358 D N -0.421 120.005 120.400 0.044 0.000 2.149 358 D HA -0.167 4.469 4.640 -0.005 0.000 0.198 358 D C 2.243 178.459 176.300 -0.140 0.000 0.990 358 D CA 1.525 55.498 54.000 -0.045 0.000 0.839 358 D CB -0.304 40.501 40.800 0.008 0.000 0.948 358 D HN 0.224 nan 8.370 nan 0.000 0.460 359 R N 0.057 120.485 120.500 -0.120 0.000 2.090 359 R HA 0.032 4.368 4.340 -0.005 0.000 0.228 359 R C 2.365 178.594 176.300 -0.119 0.000 1.110 359 R CA 1.024 57.084 56.100 -0.067 0.000 0.973 359 R CB -0.517 29.766 30.300 -0.029 0.000 0.869 359 R HN 0.139 nan 8.270 nan 0.000 0.440 360 G N 1.680 110.264 108.800 -0.360 0.000 2.628 360 G HA2 -0.331 3.626 3.960 -0.005 0.000 0.217 360 G HA3 -0.331 3.626 3.960 -0.005 0.000 0.217 360 G C 1.441 175.737 174.900 -1.006 0.000 1.240 360 G CA 1.152 45.793 45.100 -0.765 0.000 0.792 360 G HN 0.139 nan 8.290 nan 0.000 0.593 361 M N 0.025 118.950 119.600 -1.124 0.000 2.103 361 M HA -0.257 4.220 4.480 -0.005 0.000 0.255 361 M C 2.825 179.045 176.300 -0.134 0.000 1.074 361 M CA 2.046 57.054 55.300 -0.487 0.000 1.090 361 M CB -0.601 31.850 32.600 -0.248 0.000 1.325 361 M HN 0.371 nan 8.290 nan 0.000 0.403 362 Q N -1.027 118.715 119.800 -0.096 0.000 2.135 362 Q HA -0.216 4.121 4.340 -0.005 0.000 0.204 362 Q C 1.844 177.846 176.000 0.003 0.000 0.981 362 Q CA 1.646 57.440 55.803 -0.015 0.000 0.856 362 Q CB -0.237 28.502 28.738 0.001 0.000 0.902 362 Q HN 0.529 nan 8.270 nan 0.000 0.425 363 Y N 0.445 120.704 120.300 -0.070 0.000 2.163 363 Y HA -0.224 4.323 4.550 -0.005 0.000 0.288 363 Y C 2.886 178.774 175.900 -0.021 0.000 1.136 363 Y CA 1.560 59.694 58.100 0.055 0.000 1.147 363 Y CB -0.361 38.209 38.460 0.183 0.000 0.987 363 Y HN 0.184 nan 8.280 nan 0.000 0.509 364 S N -1.244 114.596 115.700 0.234 0.000 2.371 364 S HA -0.234 4.233 4.470 -0.005 0.000 0.224 364 S C 2.052 176.698 174.600 0.076 0.000 1.029 364 S CA 1.292 59.641 58.200 0.248 0.000 0.978 364 S CB -0.982 62.609 63.200 0.652 0.000 0.833 364 S HN 0.612 nan 8.310 nan 0.000 0.466 365 H N 1.235 120.303 119.070 -0.003 0.000 2.319 365 H HA -0.077 4.475 4.556 -0.005 0.000 0.299 365 H C 2.345 177.556 175.328 -0.195 0.000 1.092 365 H CA 1.813 57.825 56.048 -0.061 0.000 1.302 365 H CB -0.489 29.236 29.762 -0.062 0.000 1.373 365 H HN 0.547 nan 8.280 nan 0.000 0.497 366 S N -0.162 115.268 115.700 -0.450 0.000 2.382 366 S HA -0.083 4.384 4.470 -0.005 0.000 0.228 366 S C 2.368 176.621 174.600 -0.579 0.000 1.027 366 S CA 1.091 58.817 58.200 -0.791 0.000 0.991 366 S CB -0.259 62.081 63.200 -1.434 0.000 0.823 366 S HN 0.413 nan 8.310 nan 0.000 0.469 367 I N 1.037 121.328 120.570 -0.466 0.000 2.252 367 I HA -0.132 4.034 4.170 -0.005 0.000 0.245 367 I C 2.090 177.960 176.117 -0.413 0.000 1.102 367 I CA 1.051 62.027 61.300 -0.541 0.000 1.385 367 I CB -0.281 36.981 38.000 -1.230 0.000 1.064 367 I HN 0.320 nan 8.210 nan 0.000 0.414 368 I N 0.079 120.441 120.570 -0.346 0.000 2.142 368 I HA -0.284 3.883 4.170 -0.005 0.000 0.240 368 I C 2.534 178.576 176.117 -0.126 0.000 1.078 368 I CA 1.601 62.821 61.300 -0.134 0.000 1.343 368 I CB -0.687 37.313 38.000 0.000 0.000 1.046 368 I HN 0.220 nan 8.210 nan 0.000 0.405 369 T N 0.550 114.966 114.554 -0.229 0.000 2.665 369 T HA -0.224 4.123 4.350 -0.005 0.000 0.268 369 T C 1.609 176.343 174.700 0.057 0.000 1.035 369 T CA 2.037 64.066 62.100 -0.117 0.000 1.151 369 T CB -0.714 68.004 68.868 -0.250 0.000 0.862 369 T HN 0.419 nan 8.240 nan 0.000 0.438 370 N N 0.755 119.508 118.700 0.089 0.000 2.036 370 N HA -0.068 4.669 4.740 -0.005 0.000 0.195 370 N C 1.903 177.570 175.510 0.261 0.000 1.037 370 N CA 1.039 54.257 53.050 0.279 0.000 0.855 370 N CB -0.357 38.507 38.487 0.628 0.000 1.033 370 N HN 0.254 nan 8.380 nan 0.000 0.423 371 L N 1.011 122.402 121.223 0.279 0.000 2.043 371 L HA -0.185 4.152 4.340 -0.005 0.000 0.212 371 L C 2.007 178.820 176.870 -0.094 0.000 1.075 371 L CA 1.051 55.993 54.840 0.171 0.000 0.752 371 L CB -0.338 41.799 42.059 0.130 0.000 0.891 371 L HN 0.263 nan 8.230 nan 0.000 0.432 372 L N -2.016 119.091 121.223 -0.194 0.000 2.465 372 L HA -0.151 4.186 4.340 -0.005 0.000 0.224 372 L C 0.745 177.104 176.870 -0.851 0.000 1.145 372 L CA 0.603 55.148 54.840 -0.491 0.000 0.834 372 L CB -0.184 41.611 42.059 -0.441 0.000 0.944 372 L HN 0.232 nan 8.230 nan 0.000 0.451 373 Y N -0.846 119.269 120.300 -0.309 0.000 2.774 373 Y HA 0.223 4.770 4.550 -0.005 0.000 0.305 373 Y C 0.451 176.201 175.900 -0.251 0.000 1.067 373 Y CA -0.570 57.328 58.100 -0.336 0.000 1.304 373 Y CB -0.315 38.094 38.460 -0.085 0.000 1.209 373 Y HN 0.177 nan 8.280 nan 0.000 0.543 374 H N -3.139 115.871 119.070 -0.100 0.000 3.636 374 H HA -0.146 4.407 4.556 -0.005 0.000 0.179 374 H C 0.058 175.350 175.328 -0.061 0.000 0.968 374 H CA 0.485 56.446 56.048 -0.144 0.000 1.220 374 H CB -1.669 27.880 29.762 -0.355 0.000 1.023 374 H HN 0.081 nan 8.280 nan 0.000 0.366 375 V N 2.783 122.713 119.914 0.026 0.000 2.572 375 V HA 0.062 4.179 4.120 -0.005 0.000 0.291 375 V C 1.923 177.827 176.094 -0.316 0.000 1.039 375 V CA 0.756 62.946 62.300 -0.182 0.000 1.055 375 V CB 1.546 33.213 31.823 -0.260 0.000 0.969 375 V HN 0.358 nan 8.190 nan 0.000 0.482 376 V N 1.666 121.325 119.914 -0.425 0.000 3.643 376 V HA 0.698 4.815 4.120 -0.005 0.000 0.280 376 V C 0.645 176.440 176.094 -0.500 0.000 1.351 376 V CA 0.796 62.942 62.300 -0.256 0.000 1.073 376 V CB 0.062 31.866 31.823 -0.031 0.000 0.863 376 V HN 0.977 nan 8.190 nan 0.000 0.436 377 G N -1.316 106.713 108.800 -1.285 0.000 2.616 377 G HA2 0.481 4.438 3.960 -0.005 0.000 0.294 377 G HA3 0.481 4.438 3.960 -0.005 0.000 0.294 377 G C -2.065 171.455 174.900 -2.300 0.000 1.489 377 G CA -0.619 43.686 45.100 -1.325 0.000 0.836 377 G HN 0.167 nan 8.290 nan 0.000 0.527 378 W N 0.710 121.297 121.300 -1.188 0.000 3.042 378 W HA 0.549 5.206 4.660 -0.005 0.000 0.337 378 W C -0.913 175.241 176.519 -0.609 0.000 1.086 378 W CA -0.693 56.103 57.345 -0.914 0.000 1.236 378 W CB 2.767 31.865 29.460 -0.603 0.000 1.381 378 W HN 0.528 nan 8.180 nan 0.000 0.472 379 T N 2.968 117.331 114.554 -0.318 0.000 2.864 379 T HA 0.076 4.423 4.350 -0.005 0.000 0.310 379 T C -0.217 174.394 174.700 -0.148 0.000 1.040 379 T CA -0.240 61.796 62.100 -0.106 0.000 0.977 379 T CB 0.322 69.274 68.868 0.140 0.000 0.976 379 T HN 0.265 nan 8.240 nan 0.000 0.459 380 D N 2.563 122.917 120.400 -0.076 0.000 2.406 380 D HA -0.013 4.624 4.640 -0.005 0.000 0.234 380 D C 0.653 177.058 176.300 0.175 0.000 1.196 380 D CA -0.018 54.016 54.000 0.058 0.000 0.881 380 D CB 0.665 41.604 40.800 0.232 0.000 1.205 380 D HN 0.569 nan 8.370 nan 0.000 0.453 381 W N 1.797 123.073 121.300 -0.039 0.000 1.622 381 W HA -0.002 4.655 4.660 -0.005 0.000 0.567 381 W C 0.589 177.063 176.519 -0.074 0.000 1.934 381 W CA -0.738 56.568 57.345 -0.065 0.000 2.156 381 W CB 0.036 29.454 29.460 -0.070 0.000 2.573 381 W HN 0.280 nan 8.180 nan 0.000 0.828 382 N N 2.639 121.042 118.700 -0.494 0.000 2.294 382 N HA -0.141 4.596 4.740 -0.005 0.000 0.263 382 N C 0.894 176.304 175.510 -0.167 0.000 1.281 382 N CA 0.598 53.326 53.050 -0.536 0.000 0.846 382 N CB 0.693 38.694 38.487 -0.810 0.000 1.061 382 N HN 0.358 nan 8.380 nan 0.000 0.478 383 L N 1.009 122.174 121.223 -0.096 0.000 2.083 383 L HA -0.119 4.218 4.340 -0.005 0.000 0.209 383 L C 1.061 178.012 176.870 0.136 0.000 1.083 383 L CA 1.065 55.912 54.840 0.012 0.000 0.752 383 L CB -0.152 41.913 42.059 0.010 0.000 0.899 383 L HN 0.609 nan 8.230 nan 0.000 0.433 384 A N -0.695 122.138 122.820 0.021 0.000 2.520 384 A HA 0.720 5.037 4.320 -0.005 0.000 0.298 384 A C -1.136 176.425 177.584 -0.037 0.000 1.051 384 A CA -0.475 51.576 52.037 0.023 0.000 0.690 384 A CB 1.453 20.461 19.000 0.012 0.000 1.281 384 A HN 0.015 nan 8.150 nan 0.000 0.402 385 L N 1.469 122.688 121.223 -0.008 0.000 2.309 385 L HA 0.478 4.815 4.340 -0.005 0.000 0.261 385 L C 0.206 177.097 176.870 0.035 0.000 1.021 385 L CA -1.229 53.612 54.840 0.002 0.000 0.823 385 L CB 2.201 44.264 42.059 0.006 0.000 1.366 385 L HN 0.991 nan 8.230 nan 0.000 0.423 386 N N 0.529 119.256 118.700 0.044 0.000 2.294 386 N HA 0.189 4.926 4.740 -0.005 0.000 0.248 386 N C -2.345 173.197 175.510 0.053 0.000 1.300 386 N CA -1.413 51.668 53.050 0.051 0.000 0.925 386 N CB -0.209 38.306 38.487 0.045 0.000 1.188 386 N HN 0.198 nan 8.380 nan 0.000 0.512 387 P HA -0.032 nan 4.420 nan 0.000 0.230 387 P C 0.008 177.325 177.300 0.028 0.000 1.158 387 P CA 1.000 64.121 63.100 0.035 0.000 0.769 387 P CB 0.086 31.810 31.700 0.040 0.000 0.807 388 E N -1.295 118.925 120.200 0.033 0.000 2.474 388 E HA 0.207 4.554 4.350 -0.005 0.000 0.195 388 E C 1.229 177.846 176.600 0.029 0.000 1.039 388 E CA 0.431 56.845 56.400 0.024 0.000 0.881 388 E CB -0.544 29.165 29.700 0.014 0.000 0.970 388 E HN 0.168 nan 8.360 nan 0.000 0.486 389 G N 0.908 109.739 108.800 0.051 0.000 2.182 389 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.248 389 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.248 389 G C 0.396 175.383 174.900 0.145 0.000 1.042 389 G CA 0.120 45.277 45.100 0.095 0.000 0.775 389 G HN 0.641 nan 8.290 nan 0.000 0.501 390 G N -0.826 108.032 108.800 0.096 0.000 3.211 390 G HA2 0.879 4.836 3.960 -0.005 0.000 0.262 390 G HA3 0.879 4.836 3.960 -0.005 0.000 0.262 390 G C -2.921 172.034 174.900 0.092 0.000 1.352 390 G CA -0.800 44.351 45.100 0.084 0.000 1.004 390 G HN 0.204 nan 8.290 nan 0.000 0.559 391 P HA 0.173 nan 4.420 nan 0.000 0.275 391 P C -1.102 176.155 177.300 -0.071 0.000 1.227 391 P CA -0.291 62.815 63.100 0.009 0.000 0.781 391 P CB 1.252 32.966 31.700 0.023 0.000 0.906 392 N N 2.878 121.450 118.700 -0.214 0.000 2.410 392 N HA 0.083 4.820 4.740 -0.005 0.000 0.287 392 N C 0.875 176.228 175.510 -0.261 0.000 1.044 392 N CA -0.658 52.104 53.050 -0.480 0.000 0.881 392 N CB 1.126 39.097 38.487 -0.861 0.000 1.405 392 N HN 0.531 nan 8.380 nan 0.000 0.490 393 W N 4.463 125.609 121.300 -0.256 0.000 2.825 393 W HA 0.086 4.742 4.660 -0.006 0.000 0.243 393 W C -0.491 175.963 176.519 -0.108 0.000 1.293 393 W CA 0.098 57.358 57.345 -0.142 0.000 1.403 393 W CB -0.510 28.891 29.460 -0.098 0.000 1.134 393 W HN 0.208 nan 8.180 nan 0.000 0.666 394 V N 0.665 120.068 119.914 -0.852 0.000 2.870 394 V HA 0.323 4.440 4.120 -0.005 0.000 0.232 394 V C 0.309 176.167 176.094 -0.392 0.000 1.161 394 V CA 0.703 62.562 62.300 -0.735 0.000 1.204 394 V CB -0.146 31.257 31.823 -0.700 0.000 1.003 394 V HN 0.004 nan 8.190 nan 0.000 0.499 395 R N 0.975 121.238 120.500 -0.395 0.000 4.287 395 R HA 0.139 4.475 4.340 -0.005 0.000 0.240 395 R C -1.791 174.210 176.300 -0.498 0.000 1.008 395 R CA -0.392 55.467 56.100 -0.402 0.000 1.248 395 R CB 0.773 30.844 30.300 -0.383 0.000 1.227 395 R HN 0.519 nan 8.270 nan 0.000 0.590 396 N N 4.473 122.896 118.700 -0.462 0.000 2.497 396 N HA 0.194 4.931 4.740 -0.005 0.000 0.271 396 N C -0.392 174.912 175.510 -0.343 0.000 1.142 396 N CA 0.027 52.922 53.050 -0.257 0.000 0.965 396 N CB 0.791 39.214 38.487 -0.107 0.000 1.077 396 N HN 0.378 nan 8.380 nan 0.000 0.462 397 F N -0.293 119.793 119.950 0.228 0.000 2.912 397 F HA 0.082 4.605 4.527 -0.005 0.000 0.357 397 F C 0.388 176.359 175.800 0.285 0.000 1.003 397 F CA -0.383 57.769 58.000 0.253 0.000 1.132 397 F CB 0.453 39.653 39.000 0.333 0.000 1.055 397 F HN 0.287 nan 8.300 nan 0.000 0.572 398 V N -2.094 118.116 119.914 0.493 0.000 2.667 398 V HA 0.573 4.690 4.120 -0.005 0.000 0.308 398 V C -0.205 176.042 176.094 0.255 0.000 1.048 398 V CA -0.825 61.727 62.300 0.418 0.000 0.928 398 V CB 2.060 34.202 31.823 0.531 0.000 1.004 398 V HN -0.116 nan 8.190 nan 0.000 0.444 399 D N 1.431 121.955 120.400 0.207 0.000 2.398 399 D HA 0.544 5.181 4.640 -0.005 0.000 0.247 399 D C -0.277 176.093 176.300 0.117 0.000 1.227 399 D CA 0.264 54.340 54.000 0.127 0.000 0.980 399 D CB 1.926 42.781 40.800 0.091 0.000 1.106 399 D HN 0.924 nan 8.370 nan 0.000 0.493 400 S N -0.683 115.061 115.700 0.072 0.000 2.564 400 S HA 0.470 4.937 4.470 -0.005 0.000 0.274 400 S C -2.228 172.418 174.600 0.077 0.000 1.124 400 S CA -1.297 56.945 58.200 0.070 0.000 0.869 400 S CB 1.750 64.963 63.200 0.022 0.000 1.105 400 S HN 0.095 nan 8.310 nan 0.000 0.472 401 P HA 0.118 nan 4.420 nan 0.000 0.218 401 P C -0.326 177.061 177.300 0.146 0.000 1.148 401 P CA 1.110 64.303 63.100 0.154 0.000 0.822 401 P CB 0.045 31.920 31.700 0.291 0.000 0.784 402 I N -0.247 120.406 120.570 0.139 0.000 2.406 402 I HA 0.228 4.394 4.170 -0.005 0.000 0.290 402 I C -0.359 175.810 176.117 0.087 0.000 0.999 402 I CA -0.824 60.515 61.300 0.065 0.000 1.124 402 I CB 1.923 39.884 38.000 -0.065 0.000 1.289 402 I HN -0.280 nan 8.210 nan 0.000 0.441 403 I N 7.257 127.906 120.570 0.131 0.000 2.362 403 I HA 0.322 4.489 4.170 -0.005 0.000 0.289 403 I C -0.164 176.040 176.117 0.145 0.000 0.994 403 I CA -0.691 60.693 61.300 0.140 0.000 1.158 403 I CB 1.683 39.780 38.000 0.161 0.000 1.315 403 I HN 0.123 nan 8.210 nan 0.000 0.451 404 V N 5.615 125.583 119.914 0.090 0.000 2.383 404 V HA 0.204 4.320 4.120 -0.005 0.000 0.275 404 V C 0.174 176.306 176.094 0.063 0.000 1.036 404 V CA -0.524 61.814 62.300 0.064 0.000 0.889 404 V CB 1.654 33.498 31.823 0.034 0.000 0.985 404 V HN 0.580 nan 8.190 nan 0.000 0.459 405 D N 5.065 125.483 120.400 0.030 0.000 2.500 405 D HA 0.137 4.774 4.640 -0.005 0.000 0.219 405 D C 1.320 177.643 176.300 0.038 0.000 1.137 405 D CA -0.424 53.613 54.000 0.062 0.000 0.946 405 D CB 0.766 41.630 40.800 0.107 0.000 1.022 405 D HN 0.539 nan 8.370 nan 0.000 0.518 406 I N 2.153 122.749 120.570 0.043 0.000 2.800 406 I HA -0.186 3.981 4.170 -0.005 0.000 0.266 406 I C 1.151 177.289 176.117 0.035 0.000 1.249 406 I CA 1.484 62.806 61.300 0.036 0.000 1.458 406 I CB -0.999 37.020 38.000 0.032 0.000 1.093 406 I HN 0.234 nan 8.210 nan 0.000 0.466 407 T N -2.033 112.547 114.554 0.043 0.000 3.065 407 T HA 0.118 4.465 4.350 -0.005 0.000 0.252 407 T C 1.467 176.190 174.700 0.038 0.000 1.099 407 T CA 0.264 62.389 62.100 0.041 0.000 1.063 407 T CB -0.056 68.841 68.868 0.048 0.000 0.948 407 T HN 0.468 nan 8.240 nan 0.000 0.506 408 K N 0.393 120.814 120.400 0.036 0.000 2.483 408 K HA 0.182 4.499 4.320 -0.005 0.000 0.206 408 K C -0.157 176.447 176.600 0.007 0.000 1.086 408 K CA 0.094 56.398 56.287 0.027 0.000 1.052 408 K CB 0.528 33.054 32.500 0.044 0.000 0.904 408 K HN 0.111 nan 8.250 nan 0.000 0.557 409 D N 2.223 122.631 120.400 0.012 0.000 2.686 409 D HA -0.165 4.472 4.640 -0.005 0.000 0.235 409 D C -0.881 175.414 176.300 -0.008 0.000 1.160 409 D CA 1.411 55.421 54.000 0.017 0.000 0.645 409 D CB -0.675 40.137 40.800 0.019 0.000 1.039 409 D HN 0.380 nan 8.370 nan 0.000 0.423 410 T N -1.245 113.278 114.554 -0.053 0.000 2.906 410 T HA 0.717 5.064 4.350 -0.005 0.000 0.295 410 T C -0.426 174.126 174.700 -0.247 0.000 1.061 410 T CA -0.920 61.061 62.100 -0.199 0.000 1.000 410 T CB 1.421 70.126 68.868 -0.272 0.000 1.103 410 T HN 0.340 nan 8.240 nan 0.000 0.486 411 F N 0.308 120.006 119.950 -0.420 0.000 2.588 411 F HA 0.809 5.332 4.527 -0.005 0.000 0.314 411 F C -1.883 173.598 175.800 -0.531 0.000 1.069 411 F CA -1.793 55.937 58.000 -0.449 0.000 0.931 411 F CB 1.190 40.054 39.000 -0.227 0.000 1.260 411 F HN 0.594 nan 8.300 nan 0.000 0.465 412 Y N 1.425 121.801 120.300 0.126 0.000 2.335 412 Y HA 0.455 5.002 4.550 -0.005 0.000 0.338 412 Y C -0.242 175.683 175.900 0.042 0.000 0.977 412 Y CA -1.067 57.057 58.100 0.040 0.000 1.114 412 Y CB 1.835 40.307 38.460 0.020 0.000 1.182 412 Y HN 0.420 nan 8.280 nan 0.000 0.463 413 K N 4.546 125.019 120.400 0.122 0.000 2.268 413 K HA 0.204 4.521 4.320 -0.005 0.000 0.276 413 K C -0.296 176.431 176.600 0.213 0.000 1.080 413 K CA -0.613 55.638 56.287 -0.059 0.000 0.910 413 K CB 0.932 33.169 32.500 -0.439 0.000 1.163 413 K HN 0.624 nan 8.250 nan 0.000 0.465 414 Q N 2.190 122.109 119.800 0.198 0.000 2.454 414 Q HA 0.031 4.368 4.340 -0.005 0.000 0.247 414 Q C -1.642 174.601 176.000 0.405 0.000 1.028 414 Q CA -1.403 54.547 55.803 0.245 0.000 0.910 414 Q CB 0.359 29.180 28.738 0.138 0.000 1.276 414 Q HN 0.282 nan 8.270 nan 0.000 0.489 415 P HA -0.183 nan 4.420 nan 0.000 0.216 415 P C 1.269 178.788 177.300 0.364 0.000 1.150 415 P CA 1.604 64.989 63.100 0.474 0.000 0.843 415 P CB 0.062 31.969 31.700 0.345 0.000 0.787 416 M N -2.543 117.113 119.600 0.093 0.000 2.143 416 M HA -0.221 4.255 4.480 -0.005 0.000 0.258 416 M C 1.995 178.310 176.300 0.024 0.000 1.071 416 M CA 1.913 57.146 55.300 -0.112 0.000 1.088 416 M CB -0.841 31.520 32.600 -0.399 0.000 1.360 416 M HN -0.058 nan 8.290 nan 0.000 0.404 417 F N -0.160 119.763 119.950 -0.046 0.000 2.146 417 F HA -0.247 4.277 4.527 -0.005 0.000 0.298 417 F C 1.717 177.401 175.800 -0.193 0.000 1.096 417 F CA 1.516 59.414 58.000 -0.170 0.000 1.275 417 F CB -0.288 38.496 39.000 -0.359 0.000 1.008 417 F HN 0.026 nan 8.300 nan 0.000 0.480 418 Y N -0.603 119.898 120.300 0.336 0.000 2.337 418 Y HA -0.143 4.404 4.550 -0.005 0.000 0.293 418 Y C 2.709 178.749 175.900 0.232 0.000 1.123 418 Y CA 1.516 59.776 58.100 0.267 0.000 1.201 418 Y CB -0.984 37.706 38.460 0.384 0.000 1.011 418 Y HN 0.157 nan 8.280 nan 0.000 0.545 419 H N -0.242 119.006 119.070 0.296 0.000 2.321 419 H HA -0.151 4.402 4.556 -0.005 0.000 0.300 419 H C 2.307 177.855 175.328 0.366 0.000 1.087 419 H CA 1.715 57.922 56.048 0.265 0.000 1.319 419 H CB -0.366 29.464 29.762 0.114 0.000 1.379 419 H HN 0.335 nan 8.280 nan 0.000 0.501 420 L N 0.009 121.432 121.223 0.333 0.000 1.990 420 L HA -0.154 4.183 4.340 -0.005 0.000 0.213 420 L C 2.845 179.756 176.870 0.068 0.000 1.072 420 L CA 1.351 56.338 54.840 0.246 0.000 0.755 420 L CB -0.703 41.456 42.059 0.167 0.000 0.889 420 L HN 0.322 nan 8.230 nan 0.000 0.432 421 G N -2.187 106.531 108.800 -0.137 0.000 2.470 421 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.220 421 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.220 421 G C 1.361 176.101 174.900 -0.266 0.000 1.121 421 G CA 0.310 45.220 45.100 -0.316 0.000 0.766 421 G HN 0.435 nan 8.290 nan 0.000 0.553 422 H N -0.885 118.128 119.070 -0.094 0.000 2.491 422 H HA 0.033 4.586 4.556 -0.005 0.000 0.290 422 H C 1.766 176.880 175.328 -0.357 0.000 1.050 422 H CA 0.986 56.955 56.048 -0.131 0.000 1.309 422 H CB 0.170 29.781 29.762 -0.251 0.000 1.392 422 H HN 0.484 nan 8.280 nan 0.000 0.554 423 F N -0.158 119.723 119.950 -0.114 0.000 2.390 423 F HA -0.063 4.461 4.527 -0.005 0.000 0.281 423 F C 2.848 178.176 175.800 -0.787 0.000 1.016 423 F CA 0.686 58.442 58.000 -0.406 0.000 1.286 423 F CB -0.642 37.995 39.000 -0.604 0.000 1.134 423 F HN -0.007 nan 8.300 nan 0.000 0.597 424 S N 0.507 115.703 115.700 -0.840 0.000 2.399 424 S HA -0.256 4.211 4.470 -0.005 0.000 0.231 424 S C 1.943 176.268 174.600 -0.458 0.000 1.022 424 S CA 1.518 59.238 58.200 -0.800 0.000 0.983 424 S CB -0.644 62.368 63.200 -0.315 0.000 0.803 424 S HN 0.395 nan 8.310 nan 0.000 0.480 425 K N 0.160 120.187 120.400 -0.623 0.000 2.217 425 K HA 0.096 4.413 4.320 -0.005 0.000 0.202 425 K C 0.512 176.583 176.600 -0.882 0.000 1.051 425 K CA 1.004 56.744 56.287 -0.912 0.000 0.952 425 K CB -0.099 31.530 32.500 -1.451 0.000 0.736 425 K HN 0.557 nan 8.250 nan 0.000 0.453 426 F N -0.160 119.660 119.950 -0.216 0.000 2.729 426 F HA 0.323 4.847 4.527 -0.005 0.000 0.315 426 F C 0.007 175.808 175.800 0.002 0.000 1.102 426 F CA -0.594 57.351 58.000 -0.091 0.000 1.204 426 F CB 0.910 39.831 39.000 -0.131 0.000 1.052 426 F HN -0.185 nan 8.300 nan 0.000 0.551 427 I N 3.278 123.884 120.570 0.060 0.000 2.750 427 I HA 0.239 4.406 4.170 -0.005 0.000 0.279 427 I C -2.382 173.779 176.117 0.074 0.000 1.206 427 I CA -1.973 59.397 61.300 0.117 0.000 1.101 427 I CB 0.473 38.654 38.000 0.303 0.000 1.431 427 I HN -0.218 nan 8.210 nan 0.000 0.551 428 P HA -0.034 nan 4.420 nan 0.000 0.270 428 P C -0.091 177.210 177.300 0.002 0.000 1.223 428 P CA -0.079 62.978 63.100 -0.071 0.000 0.785 428 P CB 0.770 32.354 31.700 -0.193 0.000 0.923 429 E N 0.400 120.612 120.200 0.020 0.000 2.465 429 E HA 0.201 4.548 4.350 -0.005 0.000 0.260 429 E C 0.973 177.573 176.600 -0.000 0.000 0.980 429 E CA 0.651 57.059 56.400 0.013 0.000 0.927 429 E CB -0.694 28.992 29.700 -0.023 0.000 0.934 429 E HN 0.779 nan 8.360 nan 0.000 0.459 430 G N 3.041 111.853 108.800 0.020 0.000 2.195 430 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.224 430 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.224 430 G C 0.188 175.112 174.900 0.040 0.000 0.990 430 G CA 0.050 45.165 45.100 0.025 0.000 0.639 430 G HN 0.601 nan 8.290 nan 0.000 0.514 431 S N 0.400 116.128 115.700 0.047 0.000 2.558 431 S HA 0.415 4.881 4.470 -0.005 0.000 0.288 431 S C 0.236 174.900 174.600 0.106 0.000 1.318 431 S CA 0.459 58.705 58.200 0.077 0.000 1.056 431 S CB 1.444 64.705 63.200 0.102 0.000 0.853 431 S HN 0.643 nan 8.310 nan 0.000 0.505 432 Q N 2.052 121.914 119.800 0.104 0.000 2.316 432 Q HA 0.324 4.660 4.340 -0.005 0.000 0.264 432 Q C -0.402 175.684 176.000 0.144 0.000 0.987 432 Q CA -0.770 55.101 55.803 0.114 0.000 0.852 432 Q CB 0.936 29.721 28.738 0.077 0.000 1.287 432 Q HN 0.546 nan 8.270 nan 0.000 0.448 433 R N 2.713 123.329 120.500 0.193 0.000 2.489 433 R HA 0.192 4.529 4.340 -0.005 0.000 0.287 433 R C -0.382 176.111 176.300 0.322 0.000 1.053 433 R CA 0.161 56.400 56.100 0.232 0.000 1.036 433 R CB 0.273 30.701 30.300 0.214 0.000 0.966 433 R HN 0.544 nan 8.270 nan 0.000 0.432 434 V N 1.121 121.189 119.914 0.257 0.000 3.158 434 V HA 0.752 4.869 4.120 -0.005 0.000 0.315 434 V C 0.384 176.673 176.094 0.325 0.000 1.148 434 V CA -0.808 61.634 62.300 0.237 0.000 1.042 434 V CB 1.394 33.261 31.823 0.073 0.000 1.101 434 V HN 0.794 nan 8.190 nan 0.000 0.448 435 G N 0.160 109.130 108.800 0.283 0.000 2.491 435 G HA2 0.509 4.466 3.960 -0.005 0.000 0.242 435 G HA3 0.509 4.466 3.960 -0.005 0.000 0.242 435 G C -1.021 173.965 174.900 0.144 0.000 1.266 435 G CA -0.053 45.214 45.100 0.279 0.000 0.844 435 G HN 1.312 nan 8.290 nan 0.000 0.571 436 L N 2.429 123.717 121.223 0.107 0.000 2.611 436 L HA 0.432 4.769 4.340 -0.005 0.000 0.263 436 L C -0.790 176.112 176.870 0.053 0.000 0.969 436 L CA -0.479 54.405 54.840 0.073 0.000 0.894 436 L CB 2.055 44.155 42.059 0.069 0.000 1.229 436 L HN 0.325 nan 8.230 nan 0.000 0.416 437 V N 4.431 124.374 119.914 0.048 0.000 2.370 437 V HA 0.772 4.888 4.120 -0.005 0.000 0.279 437 V C 0.764 176.879 176.094 0.035 0.000 1.029 437 V CA -0.249 62.075 62.300 0.041 0.000 0.870 437 V CB 1.345 33.194 31.823 0.043 0.000 0.984 437 V HN 0.899 nan 8.190 nan 0.000 0.451 438 A N 3.710 126.549 122.820 0.031 0.000 2.401 438 A HA 0.451 4.768 4.320 -0.005 0.000 0.259 438 A C 1.375 178.979 177.584 0.034 0.000 1.103 438 A CA 0.306 52.362 52.037 0.031 0.000 0.789 438 A CB 0.540 19.556 19.000 0.028 0.000 1.035 438 A HN 1.139 nan 8.150 nan 0.000 0.491 439 S N 1.258 116.982 115.700 0.039 0.000 2.461 439 S HA 0.027 4.494 4.470 -0.005 0.000 0.228 439 S C 0.624 175.245 174.600 0.034 0.000 1.005 439 S CA 0.913 59.139 58.200 0.043 0.000 0.942 439 S CB -0.328 62.907 63.200 0.058 0.000 0.776 439 S HN 1.016 nan 8.310 nan 0.000 0.514 440 Q N -0.435 119.382 119.800 0.030 0.000 2.575 440 Q HA 0.423 4.760 4.340 -0.005 0.000 0.290 440 Q C -1.467 174.546 176.000 0.022 0.000 0.963 440 Q CA -1.163 54.654 55.803 0.024 0.000 0.783 440 Q CB 0.970 29.720 28.738 0.020 0.000 1.467 440 Q HN 0.028 nan 8.270 nan 0.000 0.402 441 K N 1.246 121.658 120.400 0.020 0.000 2.436 441 K HA 0.104 4.420 4.320 -0.005 0.000 0.275 441 K C -0.906 175.706 176.600 0.019 0.000 0.999 441 K CA 0.828 57.128 56.287 0.021 0.000 0.980 441 K CB 0.175 32.687 32.500 0.020 0.000 0.919 441 K HN 0.856 nan 8.250 nan 0.000 0.484 442 N N 0.530 119.242 118.700 0.021 0.000 3.020 442 N HA 0.160 4.897 4.740 -0.005 0.000 0.248 442 N C -0.938 174.585 175.510 0.021 0.000 1.480 442 N CA -0.775 52.286 53.050 0.018 0.000 0.874 442 N CB 0.838 39.337 38.487 0.019 0.000 1.433 442 N HN 0.260 nan 8.380 nan 0.000 0.530 443 D N -0.352 120.058 120.400 0.016 0.000 2.360 443 D HA 0.184 4.821 4.640 -0.005 0.000 0.210 443 D C 0.016 176.334 176.300 0.031 0.000 1.047 443 D CA 0.257 54.268 54.000 0.018 0.000 0.854 443 D CB 0.180 40.980 40.800 -0.000 0.000 0.936 443 D HN 0.377 nan 8.370 nan 0.000 0.514 444 L N 1.530 122.774 121.223 0.035 0.000 2.397 444 L HA 0.181 4.517 4.340 -0.005 0.000 0.271 444 L C 0.411 177.329 176.870 0.080 0.000 1.148 444 L CA -0.228 54.642 54.840 0.051 0.000 0.825 444 L CB 0.791 42.873 42.059 0.040 0.000 1.117 444 L HN -0.280 nan 8.230 nan 0.000 0.456 445 D N 2.785 123.253 120.400 0.114 0.000 2.280 445 D HA 0.524 5.161 4.640 -0.005 0.000 0.243 445 D C -0.364 176.009 176.300 0.121 0.000 1.129 445 D CA 0.048 54.129 54.000 0.135 0.000 0.848 445 D CB 2.026 42.953 40.800 0.212 0.000 1.107 445 D HN 0.598 nan 8.370 nan 0.000 0.471 446 A N 1.955 124.834 122.820 0.097 0.000 2.486 446 A HA 0.653 4.970 4.320 -0.005 0.000 0.300 446 A C -1.210 176.427 177.584 0.088 0.000 1.048 446 A CA -0.743 51.355 52.037 0.100 0.000 0.696 446 A CB 2.179 21.228 19.000 0.080 0.000 1.278 446 A HN 0.363 nan 8.150 nan 0.000 0.405 447 V N 0.657 120.639 119.914 0.113 0.000 3.012 447 V HA 0.869 4.986 4.120 -0.005 0.000 0.307 447 V C -0.539 175.619 176.094 0.106 0.000 1.166 447 V CA 0.157 62.517 62.300 0.100 0.000 0.974 447 V CB 2.031 33.930 31.823 0.127 0.000 1.040 447 V HN 2.015 nan 8.190 nan 0.000 0.428 448 A N 5.569 128.443 122.820 0.089 0.000 2.374 448 A HA 1.016 5.333 4.320 -0.005 0.000 0.317 448 A C -1.630 176.001 177.584 0.079 0.000 1.094 448 A CA -0.580 51.498 52.037 0.069 0.000 0.765 448 A CB 1.588 20.626 19.000 0.063 0.000 1.268 448 A HN 0.914 nan 8.150 nan 0.000 0.438 449 L N 0.812 122.059 121.223 0.039 0.000 2.465 449 L HA 0.595 4.932 4.340 -0.005 0.000 0.257 449 L C -0.446 176.425 176.870 0.003 0.000 0.988 449 L CA -0.071 54.813 54.840 0.073 0.000 0.827 449 L CB 2.161 44.304 42.059 0.140 0.000 1.397 449 L HN 0.735 nan 8.230 nan 0.000 0.410 450 M N 1.010 120.629 119.600 0.031 0.000 2.294 450 M HA 0.426 4.903 4.480 -0.005 0.000 0.335 450 M C -0.445 175.916 176.300 0.102 0.000 1.079 450 M CA -0.526 54.771 55.300 -0.006 0.000 0.982 450 M CB 1.520 34.100 32.600 -0.034 0.000 1.651 450 M HN 0.554 nan 8.290 nan 0.000 0.437 451 H N 2.840 121.858 119.070 -0.086 0.000 2.836 451 H HA 0.001 4.553 4.556 -0.005 0.000 0.368 451 H C -1.511 173.792 175.328 -0.043 0.000 1.164 451 H CA -1.178 54.835 56.048 -0.058 0.000 1.425 451 H CB 0.484 30.187 29.762 -0.098 0.000 1.414 451 H HN 0.427 nan 8.280 nan 0.000 0.614 452 P HA -0.203 nan 4.420 nan 0.000 0.217 452 P C 0.736 178.052 177.300 0.026 0.000 1.148 452 P CA 1.667 64.784 63.100 0.029 0.000 0.834 452 P CB 0.047 31.751 31.700 0.006 0.000 0.783 453 D N -2.350 118.071 120.400 0.036 0.000 2.328 453 D HA 0.113 4.750 4.640 -0.005 0.000 0.226 453 D C 1.375 177.650 176.300 -0.042 0.000 1.066 453 D CA 0.523 54.520 54.000 -0.005 0.000 0.861 453 D CB -0.905 39.885 40.800 -0.017 0.000 0.912 453 D HN 0.246 nan 8.370 nan 0.000 0.521 454 G N -0.035 108.745 108.800 -0.032 0.000 2.175 454 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.244 454 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.244 454 G C 0.414 175.226 174.900 -0.146 0.000 0.982 454 G CA 0.289 45.347 45.100 -0.070 0.000 0.641 454 G HN 0.774 nan 8.290 nan 0.000 0.527 455 S N 0.000 115.570 115.700 -0.217 0.000 2.603 455 S HA 0.756 5.223 4.470 -0.005 0.000 0.268 455 S C 0.420 174.698 174.600 -0.536 0.000 1.317 455 S CA 0.349 58.322 58.200 -0.380 0.000 1.012 455 S CB 2.096 65.032 63.200 -0.440 0.000 0.926 455 S HN 1.860 nan 8.310 nan 0.000 0.539 456 A N 1.203 123.549 122.820 -0.790 0.000 2.301 456 A HA 0.692 5.009 4.320 -0.005 0.000 0.312 456 A C -0.358 176.655 177.584 -0.951 0.000 1.182 456 A CA -0.823 50.619 52.037 -0.992 0.000 0.826 456 A CB 0.810 18.787 19.000 -1.706 0.000 1.134 456 A HN 1.356 nan 8.150 nan 0.000 0.501 457 V N 3.745 123.315 119.914 -0.574 0.000 2.588 457 V HA 0.699 4.815 4.120 -0.005 0.000 0.304 457 V C -1.215 174.789 176.094 -0.150 0.000 1.042 457 V CA -0.379 61.722 62.300 -0.331 0.000 0.877 457 V CB 1.790 33.528 31.823 -0.141 0.000 0.996 457 V HN 0.734 nan 8.190 nan 0.000 0.425 458 V N 6.957 126.873 119.914 0.003 0.000 2.483 458 V HA 0.510 4.627 4.120 -0.005 0.000 0.297 458 V C -0.318 175.879 176.094 0.171 0.000 1.027 458 V CA -0.559 61.826 62.300 0.140 0.000 0.855 458 V CB 1.995 33.973 31.823 0.259 0.000 0.995 458 V HN 0.742 nan 8.190 nan 0.000 0.424 459 V N 5.512 125.478 119.914 0.087 0.000 2.481 459 V HA 0.561 4.678 4.120 -0.005 0.000 0.286 459 V C -0.194 175.967 176.094 0.112 0.000 1.042 459 V CA -0.554 61.757 62.300 0.019 0.000 0.928 459 V CB 1.810 33.493 31.823 -0.232 0.000 0.986 459 V HN 0.587 nan 8.190 nan 0.000 0.462 460 V N 5.797 125.787 119.914 0.127 0.000 2.443 460 V HA 0.422 4.539 4.120 -0.005 0.000 0.293 460 V C -0.600 175.538 176.094 0.073 0.000 1.021 460 V CA -0.515 61.862 62.300 0.128 0.000 0.848 460 V CB 1.651 33.580 31.823 0.177 0.000 0.998 460 V HN 0.664 nan 8.190 nan 0.000 0.424 461 L N 4.874 126.160 121.223 0.105 0.000 2.272 461 L HA 0.614 4.951 4.340 -0.005 0.000 0.289 461 L C -0.138 176.794 176.870 0.104 0.000 1.032 461 L CA 0.157 55.075 54.840 0.131 0.000 0.810 461 L CB 1.326 43.510 42.059 0.208 0.000 1.205 461 L HN 0.610 nan 8.230 nan 0.000 0.422 462 N N 4.211 122.968 118.700 0.095 0.000 2.546 462 N HA 0.290 5.027 4.740 -0.005 0.000 0.238 462 N C 0.302 175.877 175.510 0.109 0.000 0.984 462 N CA -0.167 52.914 53.050 0.053 0.000 0.935 462 N CB 0.773 39.248 38.487 -0.019 0.000 1.122 462 N HN 0.623 nan 8.380 nan 0.000 0.510 463 R N 0.432 120.987 120.500 0.091 0.000 2.310 463 R HA 0.076 4.413 4.340 -0.005 0.000 0.202 463 R C 0.639 176.950 176.300 0.018 0.000 0.933 463 R CA -0.022 56.161 56.100 0.139 0.000 1.054 463 R CB 0.160 30.513 30.300 0.088 0.000 0.985 463 R HN 0.515 nan 8.270 nan 0.000 0.489 464 S N -0.683 114.922 115.700 -0.159 0.000 2.713 464 S HA 0.135 4.602 4.470 -0.005 0.000 0.283 464 S C 1.168 175.314 174.600 -0.756 0.000 1.161 464 S CA -0.570 57.458 58.200 -0.288 0.000 0.999 464 S CB 1.840 64.950 63.200 -0.150 0.000 1.039 464 S HN 0.118 nan 8.310 nan 0.000 0.548 465 S N -0.390 114.935 115.700 -0.625 0.000 2.527 465 S HA 0.118 4.585 4.470 -0.005 0.000 0.222 465 S C 0.443 174.866 174.600 -0.294 0.000 0.985 465 S CA 0.004 57.832 58.200 -0.619 0.000 0.921 465 S CB -0.514 62.626 63.200 -0.100 0.000 0.772 465 S HN 0.815 nan 8.310 nan 0.000 0.529 466 K N 1.687 121.955 120.400 -0.219 0.000 2.221 466 K HA 0.278 4.595 4.320 -0.005 0.000 0.258 466 K C -1.607 174.934 176.600 -0.099 0.000 0.944 466 K CA -0.645 55.574 56.287 -0.113 0.000 0.823 466 K CB 0.830 33.286 32.500 -0.073 0.000 1.113 466 K HN -0.111 nan 8.250 nan 0.000 0.431 467 D N 2.245 122.607 120.400 -0.063 0.000 2.455 467 D HA 0.068 4.704 4.640 -0.005 0.000 0.241 467 D C -0.664 175.615 176.300 -0.035 0.000 1.138 467 D CA 0.060 54.033 54.000 -0.044 0.000 0.877 467 D CB 1.173 41.961 40.800 -0.019 0.000 1.187 467 D HN 0.144 nan 8.370 nan 0.000 0.451 468 V N 4.771 124.665 119.914 -0.032 0.000 2.350 468 V HA 0.276 4.393 4.120 -0.005 0.000 0.285 468 V C -2.188 173.901 176.094 -0.008 0.000 1.014 468 V CA -1.743 60.544 62.300 -0.021 0.000 0.831 468 V CB 1.639 33.448 31.823 -0.023 0.000 1.000 468 V HN 0.402 nan 8.190 nan 0.000 0.433 469 P HA 0.338 nan 4.420 nan 0.000 0.268 469 P C -0.935 176.369 177.300 0.006 0.000 1.205 469 P CA -0.194 62.911 63.100 0.007 0.000 0.771 469 P CB 0.839 32.542 31.700 0.005 0.000 0.858 470 L N 2.669 123.895 121.223 0.004 0.000 2.482 470 L HA 0.553 4.890 4.340 -0.005 0.000 0.263 470 L C -1.036 175.813 176.870 -0.034 0.000 0.957 470 L CA -0.025 54.807 54.840 -0.013 0.000 0.836 470 L CB 2.093 44.137 42.059 -0.025 0.000 1.324 470 L HN 0.258 nan 8.230 nan 0.000 0.406 471 T N 5.443 119.982 114.554 -0.025 0.000 2.829 471 T HA 0.690 5.036 4.350 -0.005 0.000 0.280 471 T C -0.393 174.232 174.700 -0.125 0.000 0.999 471 T CA -0.189 61.873 62.100 -0.062 0.000 0.983 471 T CB 1.278 70.164 68.868 0.030 0.000 0.968 471 T HN 0.439 nan 8.240 nan 0.000 0.446 472 I N 2.575 122.995 120.570 -0.251 0.000 2.362 472 I HA 0.403 4.570 4.170 -0.005 0.000 0.289 472 I C 0.155 176.069 176.117 -0.338 0.000 0.994 472 I CA -0.771 60.357 61.300 -0.287 0.000 1.158 472 I CB 1.567 39.307 38.000 -0.432 0.000 1.315 472 I HN 0.322 nan 8.210 nan 0.000 0.451 473 K N 5.397 125.627 120.400 -0.283 0.000 2.211 473 K HA 0.212 4.528 4.320 -0.005 0.000 0.275 473 K C -0.997 175.419 176.600 -0.306 0.000 1.024 473 K CA -0.498 55.510 56.287 -0.465 0.000 0.887 473 K CB 1.007 33.193 32.500 -0.523 0.000 1.084 473 K HN 0.462 nan 8.250 nan 0.000 0.463 474 D N 6.149 126.336 120.400 -0.356 0.000 2.373 474 D HA 0.195 4.832 4.640 -0.005 0.000 0.227 474 D C -1.806 174.367 176.300 -0.211 0.000 1.091 474 D CA -2.435 51.490 54.000 -0.124 0.000 0.840 474 D CB 1.878 42.713 40.800 0.059 0.000 1.060 474 D HN 0.305 nan 8.370 nan 0.000 0.502 475 P HA -0.147 nan 4.420 nan 0.000 0.216 475 P C 0.904 178.156 177.300 -0.081 0.000 1.150 475 P CA 1.137 64.160 63.100 -0.128 0.000 0.843 475 P CB 0.239 31.901 31.700 -0.062 0.000 0.787 476 A N -1.520 121.283 122.820 -0.028 0.000 2.119 476 A HA 0.005 4.322 4.320 -0.005 0.000 0.217 476 A C 1.973 179.556 177.584 -0.002 0.000 1.153 476 A CA 1.476 53.515 52.037 0.003 0.000 0.692 476 A CB -0.750 18.275 19.000 0.041 0.000 0.799 476 A HN 0.134 nan 8.150 nan 0.000 0.458 477 V N -3.069 116.818 119.914 -0.046 0.000 3.159 477 V HA 0.531 4.648 4.120 -0.005 0.000 0.234 477 V C 1.194 177.204 176.094 -0.141 0.000 1.313 477 V CA 0.666 62.929 62.300 -0.061 0.000 1.271 477 V CB -0.201 31.602 31.823 -0.035 0.000 1.053 477 V HN 0.946 nan 8.190 nan 0.000 0.476 478 G N 0.190 108.815 108.800 -0.291 0.000 2.288 478 G HA2 0.134 4.090 3.960 -0.005 0.000 0.227 478 G HA3 0.134 4.090 3.960 -0.005 0.000 0.227 478 G C -1.735 172.767 174.900 -0.662 0.000 1.339 478 G CA -0.611 44.262 45.100 -0.378 0.000 1.057 478 G HN 0.062 nan 8.290 nan 0.000 0.470 479 F N 0.266 120.081 119.950 -0.226 0.000 2.495 479 F HA 0.741 5.265 4.527 -0.005 0.000 0.327 479 F C 0.308 175.933 175.800 -0.291 0.000 1.103 479 F CA -0.686 57.133 58.000 -0.302 0.000 0.949 479 F CB 2.253 41.058 39.000 -0.325 0.000 1.142 479 F HN 0.385 nan 8.300 nan 0.000 0.457 480 L N 3.977 125.050 121.223 -0.249 0.000 2.301 480 L HA 0.437 4.774 4.340 -0.005 0.000 0.278 480 L C -0.685 176.018 176.870 -0.279 0.000 1.022 480 L CA -0.558 54.051 54.840 -0.385 0.000 0.854 480 L CB 0.373 41.943 42.059 -0.815 0.000 1.226 480 L HN 0.500 nan 8.230 nan 0.000 0.429 481 E N 3.240 123.373 120.200 -0.113 0.000 2.194 481 E HA 0.336 4.682 4.350 -0.005 0.000 0.284 481 E C -0.245 176.336 176.600 -0.033 0.000 1.035 481 E CA 0.065 56.438 56.400 -0.044 0.000 0.836 481 E CB 1.808 31.523 29.700 0.025 0.000 1.070 481 E HN 0.556 nan 8.360 nan 0.000 0.401 482 T N 1.856 116.390 114.554 -0.033 0.000 2.626 482 T HA 0.697 5.044 4.350 -0.005 0.000 0.299 482 T C -1.495 173.245 174.700 0.068 0.000 1.181 482 T CA -0.622 61.505 62.100 0.044 0.000 1.053 482 T CB 1.034 69.916 68.868 0.023 0.000 1.566 482 T HN 0.414 nan 8.240 nan 0.000 0.486 483 I N 0.993 121.643 120.570 0.132 0.000 2.692 483 I HA 0.597 4.764 4.170 -0.005 0.000 0.293 483 I C -1.122 175.050 176.117 0.090 0.000 1.200 483 I CA -0.524 60.831 61.300 0.091 0.000 1.036 483 I CB 2.164 40.218 38.000 0.091 0.000 1.258 483 I HN 0.555 nan 8.210 nan 0.000 0.421 484 S N 8.527 124.218 115.700 -0.015 0.000 2.434 484 S HA 0.564 5.031 4.470 -0.005 0.000 0.318 484 S C -2.492 172.045 174.600 -0.106 0.000 1.062 484 S CA -1.549 56.557 58.200 -0.156 0.000 1.116 484 S CB 0.474 63.605 63.200 -0.115 0.000 0.977 484 S HN 0.349 nan 8.310 nan 0.000 0.480 485 P HA 0.190 nan 4.420 nan 0.000 0.270 485 P C 0.389 177.650 177.300 -0.065 0.000 1.223 485 P CA -0.154 62.924 63.100 -0.038 0.000 0.785 485 P CB 0.268 31.977 31.700 0.017 0.000 0.923 486 G N 0.713 109.460 108.800 -0.087 0.000 2.484 486 G HA2 0.033 3.990 3.960 -0.005 0.000 0.235 486 G HA3 0.033 3.990 3.960 -0.005 0.000 0.235 486 G C -0.666 174.169 174.900 -0.108 0.000 1.282 486 G CA -0.261 44.716 45.100 -0.206 0.000 0.857 486 G HN 0.576 nan 8.290 nan 0.000 0.571 487 Y N -0.320 120.023 120.300 0.072 0.000 3.037 487 Y HA -0.251 4.296 4.550 -0.005 0.000 0.204 487 Y C 1.300 177.287 175.900 0.145 0.000 1.275 487 Y CA 0.544 58.731 58.100 0.145 0.000 1.066 487 Y CB -1.882 36.533 38.460 -0.074 0.000 1.305 487 Y HN 0.882 nan 8.280 nan 0.000 0.499 488 S N -0.224 115.660 115.700 0.307 0.000 2.667 488 S HA 0.896 5.363 4.470 -0.005 0.000 0.292 488 S C -0.772 173.995 174.600 0.278 0.000 1.126 488 S CA -0.913 57.462 58.200 0.291 0.000 0.881 488 S CB 3.249 66.491 63.200 0.069 0.000 1.132 488 S HN 0.435 nan 8.310 nan 0.000 0.492 489 I N 0.776 121.449 120.570 0.172 0.000 2.569 489 I HA 0.499 4.666 4.170 -0.005 0.000 0.290 489 I C -1.441 174.628 176.117 -0.081 0.000 1.088 489 I CA -0.539 60.705 61.300 -0.093 0.000 1.047 489 I CB 1.639 39.424 38.000 -0.358 0.000 1.237 489 I HN 0.880 nan 8.210 nan 0.000 0.421 490 H N 4.666 123.626 119.070 -0.184 0.000 2.495 490 H HA 0.437 4.990 4.556 -0.005 0.000 0.348 490 H C -0.950 174.277 175.328 -0.168 0.000 1.113 490 H CA -0.949 54.997 56.048 -0.170 0.000 1.195 490 H CB 2.112 31.743 29.762 -0.218 0.000 1.521 490 H HN 0.417 nan 8.280 nan 0.000 0.509 491 T N 3.605 118.140 114.554 -0.032 0.000 2.770 491 T HA 0.239 4.586 4.350 -0.005 0.000 0.283 491 T C -0.821 173.680 174.700 -0.331 0.000 0.988 491 T CA -0.613 61.385 62.100 -0.170 0.000 0.957 491 T CB 0.267 68.936 68.868 -0.332 0.000 0.930 491 T HN 0.312 nan 8.240 nan 0.000 0.443 492 Y N 2.457 122.778 120.300 0.035 0.000 2.342 492 Y HA 0.676 5.222 4.550 -0.005 0.000 0.334 492 Y C -0.040 175.914 175.900 0.089 0.000 1.067 492 Y CA -1.142 57.044 58.100 0.145 0.000 1.128 492 Y CB 1.125 39.727 38.460 0.238 0.000 1.200 492 Y HN 0.409 nan 8.280 nan 0.000 0.464 493 L N 3.332 124.747 121.223 0.320 0.000 2.408 493 L HA 0.570 4.907 4.340 -0.005 0.000 0.268 493 L C -1.385 175.664 176.870 0.299 0.000 0.986 493 L CA -0.533 54.325 54.840 0.029 0.000 0.820 493 L CB 1.685 43.632 42.059 -0.187 0.000 1.303 493 L HN 0.804 nan 8.230 nan 0.000 0.411 494 W N 0.898 122.175 121.300 -0.038 0.000 3.213 494 W HA 0.569 5.226 4.660 -0.005 0.000 0.318 494 W C -1.220 175.367 176.519 0.114 0.000 1.248 494 W CA -0.807 56.573 57.345 0.058 0.000 1.187 494 W CB 0.347 29.871 29.460 0.107 0.000 1.403 494 W HN 0.283 nan 8.180 nan 0.000 0.556 495 H N 1.994 121.162 119.070 0.163 0.000 2.707 495 H HA 0.358 4.911 4.556 -0.005 0.000 0.359 495 H C 0.984 176.430 175.328 0.198 0.000 1.113 495 H CA -0.352 55.747 56.048 0.086 0.000 1.422 495 H CB 1.308 31.129 29.762 0.100 0.000 1.443 495 H HN 0.497 nan 8.280 nan 0.000 0.591 496 R N 0.776 121.391 120.500 0.192 0.000 2.335 496 R HA 0.087 4.423 4.340 -0.005 0.000 0.210 496 R C 0.046 176.424 176.300 0.130 0.000 0.892 496 R CA 0.193 56.399 56.100 0.177 0.000 1.048 496 R CB 0.676 31.012 30.300 0.059 0.000 1.067 496 R HN 0.765 nan 8.270 nan 0.000 0.524 497 Q N 0.000 119.869 119.800 0.115 0.000 2.315 497 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 497 Q CA 0.000 55.858 55.803 0.091 0.000 1.022 497 Q CB 0.000 28.767 28.738 0.049 0.000 1.108 497 Q HN 0.000 nan 8.270 nan 0.000 0.481