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 3q4d_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIITQVELYK SPVKLKEPFK ISLGILTHAN NVIVRIHTAS GHIGYGECSP DATA SEQUENCE FMTIHGESMD TAFIVGQYLA KGLIGTSCLD IVSNSLLMDA IIYGNSCIKS DATA SEQUENCE AFNIALYDLA AQHAGLPLYA FLGGKKDKII QTDYTVSIDE PHKMAADAVQ DATA SEQUENCE IKKNGFEIIK VKVGGSKELD VERIRMIREA AGDSITLRID ANQGWSVETA DATA SEQUENCE IETLTLLEPY NIQHCEEPVS RNLYTALPKI RQACRIPIMA DESCCNSFDA DATA SEQUENCE ERLIQIQACD SFNLKLSKSA GITNALNIIR LAEQAHMPVQ VGGFLESRLG DATA SEQUENCE FTAAAHVALV SKTICYYDFD TPLMFEADPV RGGIVYQQRG IIEVPETAGL DATA SEQUENCE GAGYQKDYLS GLEKICIN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.239 176.300 -0.101 0.000 1.140 1 M CA 0.000 55.212 55.300 -0.146 0.000 0.988 1 M CB 0.000 32.482 32.600 -0.197 0.000 1.302 2 I N 3.586 124.120 120.570 -0.060 0.000 2.575 2 I HA 0.375 4.545 4.170 -0.000 0.000 0.285 2 I C 0.349 176.454 176.117 -0.020 0.000 1.085 2 I CA -0.604 60.673 61.300 -0.038 0.000 1.403 2 I CB 0.920 38.906 38.000 -0.023 0.000 1.409 2 I HN 0.763 nan 8.210 nan 0.000 0.557 3 I N 5.656 126.219 120.570 -0.011 0.000 2.396 3 I HA 0.047 4.217 4.170 -0.000 0.000 0.289 3 I C 1.337 177.468 176.117 0.023 0.000 1.056 3 I CA 0.077 61.385 61.300 0.013 0.000 1.365 3 I CB 0.977 38.988 38.000 0.019 0.000 1.407 3 I HN 0.734 nan 8.210 nan 0.000 0.509 4 T N 1.672 116.251 114.554 0.042 0.000 3.018 4 T HA 0.131 4.481 4.350 -0.000 0.000 0.246 4 T C 0.318 175.032 174.700 0.023 0.000 1.026 4 T CA -0.120 61.996 62.100 0.027 0.000 1.081 4 T CB 0.312 69.193 68.868 0.022 0.000 0.970 4 T HN 0.693 nan 8.240 nan 0.000 0.475 5 Q N -0.002 119.832 119.800 0.057 0.000 2.472 5 Q HA 0.678 5.017 4.340 -0.000 0.000 0.281 5 Q C -1.907 174.170 176.000 0.129 0.000 0.997 5 Q CA -1.238 54.592 55.803 0.046 0.000 0.828 5 Q CB 2.406 31.117 28.738 -0.045 0.000 1.443 5 Q HN 0.214 nan 8.270 nan 0.000 0.390 6 V N 0.238 120.209 119.914 0.094 0.000 2.656 6 V HA 0.652 4.772 4.120 -0.000 0.000 0.307 6 V C -1.435 174.684 176.094 0.040 0.000 1.051 6 V CA -0.195 62.166 62.300 0.102 0.000 0.893 6 V CB 2.027 33.926 31.823 0.128 0.000 0.999 6 V HN 0.948 nan 8.190 nan 0.000 0.426 7 E N 4.806 125.027 120.200 0.034 0.000 2.195 7 E HA 0.690 5.040 4.350 -0.000 0.000 0.271 7 E C -1.409 175.108 176.600 -0.138 0.000 0.923 7 E CA -0.677 55.670 56.400 -0.088 0.000 0.790 7 E CB 2.394 32.065 29.700 -0.049 0.000 1.155 7 E HN 0.709 nan 8.360 nan 0.000 0.402 8 L N 2.834 123.886 121.223 -0.285 0.000 2.365 8 L HA 0.484 4.823 4.340 -0.000 0.000 0.273 8 L C -1.306 175.498 176.870 -0.111 0.000 1.000 8 L CA -0.672 54.073 54.840 -0.160 0.000 0.819 8 L CB 0.977 42.849 42.059 -0.312 0.000 1.284 8 L HN 0.521 nan 8.230 nan 0.000 0.418 9 Y N 1.209 121.622 120.300 0.187 0.000 2.409 9 Y HA 0.427 4.977 4.550 -0.000 0.000 0.343 9 Y C -0.207 175.771 175.900 0.131 0.000 0.973 9 Y CA -1.004 57.192 58.100 0.159 0.000 1.064 9 Y CB 1.827 40.276 38.460 -0.019 0.000 1.207 9 Y HN 0.330 nan 8.280 nan 0.000 0.452 10 K N 1.831 122.270 120.400 0.065 0.000 2.285 10 K HA 0.287 4.607 4.320 -0.000 0.000 0.286 10 K C -0.230 176.344 176.600 -0.044 0.000 1.072 10 K CA -0.292 55.935 56.287 -0.099 0.000 0.913 10 K CB 1.008 33.278 32.500 -0.384 0.000 1.067 10 K HN 0.522 nan 8.250 nan 0.000 0.479 11 S N 5.251 120.955 115.700 0.008 0.000 2.426 11 S HA 0.329 4.798 4.470 -0.000 0.000 0.236 11 S C -2.588 172.042 174.600 0.049 0.000 1.368 11 S CA -1.595 56.630 58.200 0.041 0.000 1.154 11 S CB 0.381 63.638 63.200 0.095 0.000 1.037 11 S HN 0.309 nan 8.310 nan 0.000 0.481 12 P HA 0.351 nan 4.420 nan 0.000 0.300 12 P C -0.738 176.585 177.300 0.039 0.000 1.356 12 P CA -0.545 62.547 63.100 -0.013 0.000 0.823 12 P CB 1.461 33.104 31.700 -0.096 0.000 0.934 13 V N 3.761 123.668 119.914 -0.011 0.000 2.604 13 V HA 0.483 4.602 4.120 -0.000 0.000 0.305 13 V C -0.295 175.714 176.094 -0.142 0.000 1.043 13 V CA -1.104 61.156 62.300 -0.067 0.000 0.888 13 V CB 1.868 33.593 31.823 -0.164 0.000 0.995 13 V HN 0.408 nan 8.190 nan 0.000 0.429 14 K N 5.296 125.649 120.400 -0.078 0.000 2.270 14 K HA 0.525 4.845 4.320 -0.000 0.000 0.276 14 K C -0.722 175.713 176.600 -0.274 0.000 1.023 14 K CA -0.560 55.549 56.287 -0.297 0.000 0.955 14 K CB 0.874 33.219 32.500 -0.258 0.000 0.975 14 K HN 0.818 nan 8.250 nan 0.000 0.471 15 L N 4.435 125.485 121.223 -0.289 0.000 2.375 15 L HA 0.194 4.534 4.340 -0.000 0.000 0.271 15 L C 1.396 178.225 176.870 -0.069 0.000 1.107 15 L CA -0.478 54.281 54.840 -0.135 0.000 0.806 15 L CB 1.092 43.106 42.059 -0.076 0.000 1.146 15 L HN 0.750 nan 8.230 nan 0.000 0.447 16 K N 0.676 121.079 120.400 0.006 0.000 1.991 16 K HA -0.073 4.247 4.320 -0.000 0.000 0.212 16 K C 0.093 176.704 176.600 0.019 0.000 1.049 16 K CA 1.210 57.510 56.287 0.020 0.000 0.932 16 K CB 0.079 32.612 32.500 0.054 0.000 0.717 16 K HN 0.485 nan 8.250 nan 0.000 0.441 17 E N 0.759 120.989 120.200 0.050 0.000 2.195 17 E HA 0.262 4.612 4.350 -0.000 0.000 0.271 17 E C -2.500 174.143 176.600 0.070 0.000 0.923 17 E CA -2.583 53.850 56.400 0.055 0.000 0.790 17 E CB 1.298 31.046 29.700 0.080 0.000 1.155 17 E HN 0.045 nan 8.360 nan 0.000 0.402 18 P HA 0.032 nan 4.420 nan 0.000 0.266 18 P C -0.485 176.909 177.300 0.156 0.000 1.195 18 P CA -0.023 63.122 63.100 0.076 0.000 0.768 18 P CB 0.282 32.006 31.700 0.040 0.000 0.838 19 F N 3.512 123.478 119.950 0.027 0.000 2.410 19 F HA 0.372 4.899 4.527 -0.000 0.000 0.349 19 F C 0.209 176.050 175.800 0.069 0.000 1.117 19 F CA -0.375 57.662 58.000 0.062 0.000 1.104 19 F CB 1.086 40.148 39.000 0.104 0.000 1.122 19 F HN 0.129 nan 8.300 nan 0.000 0.483 20 K N 8.556 128.686 120.400 -0.449 0.000 2.502 20 K HA 0.522 4.842 4.320 -0.000 0.000 0.254 20 K C -0.912 175.439 176.600 -0.414 0.000 0.947 20 K CA -0.606 55.501 56.287 -0.299 0.000 0.834 20 K CB 1.985 34.397 32.500 -0.147 0.000 1.112 20 K HN 0.671 nan 8.250 nan 0.000 0.427 21 I N -1.822 118.600 120.570 -0.247 0.000 3.170 21 I HA 0.380 4.549 4.170 -0.000 0.000 0.312 21 I C 1.381 177.450 176.117 -0.080 0.000 1.085 21 I CA -0.878 60.320 61.300 -0.170 0.000 0.999 21 I CB 1.962 39.916 38.000 -0.077 0.000 1.233 21 I HN 0.526 nan 8.210 nan 0.000 0.467 22 S N 1.321 116.971 115.700 -0.083 0.000 2.442 22 S HA -0.052 4.418 4.470 -0.000 0.000 0.236 22 S C 1.456 176.042 174.600 -0.024 0.000 1.007 22 S CA 0.880 59.039 58.200 -0.069 0.000 0.965 22 S CB -0.618 62.510 63.200 -0.121 0.000 0.773 22 S HN 0.703 nan 8.310 nan 0.000 0.504 23 L N 0.682 121.912 121.223 0.012 0.000 2.446 23 L HA 0.389 4.729 4.340 -0.000 0.000 0.219 23 L C 1.365 178.268 176.870 0.055 0.000 1.116 23 L CA 0.372 55.241 54.840 0.048 0.000 0.844 23 L CB -0.166 41.953 42.059 0.101 0.000 0.970 23 L HN 0.649 nan 8.230 nan 0.000 0.457 24 G N -0.387 108.440 108.800 0.046 0.000 2.341 24 G HA2 0.256 4.216 3.960 -0.000 0.000 0.293 24 G HA3 0.256 4.216 3.960 -0.000 0.000 0.293 24 G C -1.673 173.243 174.900 0.027 0.000 1.298 24 G CA -0.802 44.318 45.100 0.034 0.000 0.868 24 G HN -0.138 nan 8.290 nan 0.000 0.540 25 I N 0.314 120.895 120.570 0.018 0.000 2.509 25 I HA 0.582 4.752 4.170 -0.000 0.000 0.293 25 I C -0.514 175.621 176.117 0.031 0.000 1.020 25 I CA -0.831 60.483 61.300 0.024 0.000 1.088 25 I CB 2.042 40.051 38.000 0.014 0.000 1.267 25 I HN 0.269 nan 8.210 nan 0.000 0.430 26 L N 4.478 125.748 121.223 0.079 0.000 2.385 26 L HA 0.389 4.729 4.340 -0.000 0.000 0.273 26 L C 0.850 177.764 176.870 0.072 0.000 0.990 26 L CA -0.323 54.552 54.840 0.057 0.000 0.821 26 L CB 2.309 44.391 42.059 0.038 0.000 1.279 26 L HN 0.715 nan 8.230 nan 0.000 0.412 27 T N -3.084 111.497 114.554 0.046 0.000 3.037 27 T HA 0.206 4.555 4.350 -0.000 0.000 0.251 27 T C 0.632 175.176 174.700 -0.259 0.000 1.079 27 T CA 0.295 62.362 62.100 -0.055 0.000 1.067 27 T CB 0.028 68.877 68.868 -0.031 0.000 0.948 27 T HN 0.440 nan 8.240 nan 0.000 0.496 28 H N 0.252 119.285 119.070 -0.061 0.000 2.747 28 H HA 0.652 5.207 4.556 -0.000 0.000 0.371 28 H C -0.954 174.294 175.328 -0.134 0.000 1.161 28 H CA -1.023 54.957 56.048 -0.113 0.000 1.167 28 H CB 2.092 31.793 29.762 -0.102 0.000 1.732 28 H HN 0.259 nan 8.280 nan 0.000 0.544 29 A N 2.801 125.553 122.820 -0.112 0.000 2.527 29 A HA 0.105 4.424 4.320 -0.000 0.000 0.313 29 A C 0.052 177.618 177.584 -0.030 0.000 1.410 29 A CA -0.649 51.334 52.037 -0.089 0.000 1.060 29 A CB -0.626 18.235 19.000 -0.232 0.000 1.137 29 A HN 0.562 nan 8.150 nan 0.000 0.542 30 N N 3.404 122.104 118.700 0.000 0.000 2.663 30 N HA 0.093 4.832 4.740 -0.000 0.000 0.250 30 N C -0.755 174.767 175.510 0.019 0.000 1.129 30 N CA -0.027 53.015 53.050 -0.014 0.000 0.995 30 N CB 0.588 39.043 38.487 -0.053 0.000 1.324 30 N HN 0.567 nan 8.380 nan 0.000 0.512 31 N N 0.254 118.986 118.700 0.054 0.000 2.482 31 N HA 0.390 5.130 4.740 -0.000 0.000 0.279 31 N C -0.295 175.266 175.510 0.085 0.000 1.182 31 N CA -0.434 52.670 53.050 0.091 0.000 0.969 31 N CB 1.577 40.157 38.487 0.156 0.000 1.201 31 N HN -0.009 nan 8.380 nan 0.000 0.523 32 V N 1.509 121.483 119.914 0.101 0.000 2.448 32 V HA 0.462 4.582 4.120 -0.000 0.000 0.295 32 V C 0.085 176.257 176.094 0.130 0.000 1.025 32 V CA -0.666 61.715 62.300 0.136 0.000 0.859 32 V CB 1.223 33.136 31.823 0.152 0.000 0.988 32 V HN 0.466 nan 8.190 nan 0.000 0.431 33 I N 4.701 125.365 120.570 0.156 0.000 2.437 33 I HA 0.558 4.728 4.170 -0.000 0.000 0.298 33 I C -0.629 175.582 176.117 0.156 0.000 0.984 33 I CA -0.768 60.616 61.300 0.140 0.000 1.214 33 I CB 2.005 39.999 38.000 -0.011 0.000 1.365 33 I HN 0.250 nan 8.210 nan 0.000 0.469 34 V N 6.334 126.280 119.914 0.054 0.000 2.588 34 V HA 0.490 4.610 4.120 -0.000 0.000 0.304 34 V C -0.267 175.769 176.094 -0.097 0.000 1.042 34 V CA -0.725 61.492 62.300 -0.139 0.000 0.877 34 V CB 2.011 33.498 31.823 -0.559 0.000 0.996 34 V HN 0.650 nan 8.190 nan 0.000 0.425 35 R N 4.653 125.095 120.500 -0.097 0.000 2.439 35 R HA 0.630 4.970 4.340 -0.000 0.000 0.310 35 R C -1.233 174.933 176.300 -0.223 0.000 0.955 35 R CA -0.569 55.379 56.100 -0.252 0.000 0.853 35 R CB 2.178 32.352 30.300 -0.210 0.000 1.171 35 R HN 0.611 nan 8.270 nan 0.000 0.449 36 I N 3.258 123.665 120.570 -0.271 0.000 2.336 36 I HA 0.255 4.425 4.170 -0.000 0.000 0.292 36 I C -0.195 175.787 176.117 -0.224 0.000 0.991 36 I CA -0.739 60.475 61.300 -0.143 0.000 1.227 36 I CB 1.162 39.119 38.000 -0.072 0.000 1.366 36 I HN 0.414 nan 8.210 nan 0.000 0.466 37 H N 2.924 121.968 119.070 -0.043 0.000 2.467 37 H HA 0.375 4.931 4.556 -0.000 0.000 0.326 37 H C 0.215 175.540 175.328 -0.006 0.000 1.094 37 H CA -0.349 55.686 56.048 -0.022 0.000 1.253 37 H CB 1.437 31.190 29.762 -0.014 0.000 1.439 37 H HN 0.608 nan 8.280 nan 0.000 0.479 38 T N -0.671 113.949 114.554 0.111 0.000 2.927 38 T HA 0.503 4.853 4.350 -0.000 0.000 0.281 38 T C 1.464 176.212 174.700 0.081 0.000 0.998 38 T CA -0.412 61.727 62.100 0.065 0.000 1.019 38 T CB 1.585 70.462 68.868 0.014 0.000 1.061 38 T HN 0.604 nan 8.240 nan 0.000 0.518 39 A N 1.254 124.099 122.820 0.042 0.000 1.933 39 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 39 A C 2.448 180.068 177.584 0.059 0.000 1.175 39 A CA 1.854 53.915 52.037 0.040 0.000 0.628 39 A CB -1.421 17.589 19.000 0.017 0.000 0.814 39 A HN 1.213 nan 8.150 nan 0.000 0.444 40 S N -1.580 114.161 115.700 0.068 0.000 2.595 40 S HA 0.299 4.769 4.470 -0.000 0.000 0.235 40 S C 1.447 176.167 174.600 0.201 0.000 0.974 40 S CA 1.102 59.373 58.200 0.118 0.000 0.942 40 S CB -0.619 62.636 63.200 0.092 0.000 0.766 40 S HN 1.962 nan 8.310 nan 0.000 0.536 41 G N 0.690 109.594 108.800 0.173 0.000 2.143 41 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.249 41 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.249 41 G C -0.030 174.962 174.900 0.153 0.000 0.981 41 G CA 0.152 45.345 45.100 0.156 0.000 0.665 41 G HN 0.706 nan 8.290 nan 0.000 0.528 42 H N -0.622 118.462 119.070 0.023 0.000 2.615 42 H HA 0.522 5.078 4.556 -0.000 0.000 0.363 42 H C 0.293 175.578 175.328 -0.072 0.000 1.148 42 H CA 0.292 56.334 56.048 -0.010 0.000 1.401 42 H CB 1.169 30.924 29.762 -0.012 0.000 1.461 42 H HN 0.184 nan 8.280 nan 0.000 0.588 43 I N 1.355 121.908 120.570 -0.029 0.000 2.466 43 I HA 0.235 4.405 4.170 -0.000 0.000 0.289 43 I C 0.421 176.418 176.117 -0.198 0.000 1.026 43 I CA -0.549 60.609 61.300 -0.237 0.000 1.078 43 I CB 2.057 39.840 38.000 -0.362 0.000 1.249 43 I HN 0.557 nan 8.210 nan 0.000 0.429 44 G N 5.233 113.884 108.800 -0.248 0.000 2.356 44 G HA2 0.575 4.535 3.960 -0.000 0.000 0.322 44 G HA3 0.575 4.535 3.960 -0.000 0.000 0.322 44 G C -1.470 173.271 174.900 -0.264 0.000 1.125 44 G CA -0.196 44.811 45.100 -0.154 0.000 0.885 44 G HN 0.391 nan 8.290 nan 0.000 0.467 45 Y N 0.347 120.626 120.300 -0.034 0.000 2.387 45 Y HA 0.650 5.200 4.550 -0.000 0.000 0.336 45 Y C 0.838 176.737 175.900 -0.001 0.000 1.067 45 Y CA -0.116 57.983 58.100 -0.000 0.000 1.114 45 Y CB 2.707 41.181 38.460 0.023 0.000 1.208 45 Y HN 0.760 nan 8.280 nan 0.000 0.458 46 G N 1.528 110.421 108.800 0.156 0.000 2.696 46 G HA2 0.572 4.532 3.960 -0.000 0.000 0.295 46 G HA3 0.572 4.532 3.960 -0.000 0.000 0.295 46 G C -2.044 172.930 174.900 0.123 0.000 1.398 46 G CA -0.721 44.434 45.100 0.093 0.000 0.920 46 G HN 0.517 nan 8.290 nan 0.000 0.492 47 E N -1.176 119.091 120.200 0.111 0.000 2.393 47 E HA 0.661 5.010 4.350 -0.000 0.000 0.273 47 E C -0.827 175.819 176.600 0.076 0.000 0.918 47 E CA -0.889 55.592 56.400 0.134 0.000 0.773 47 E CB 2.465 32.286 29.700 0.203 0.000 1.275 47 E HN 0.936 nan 8.360 nan 0.000 0.451 48 C N 0.493 119.837 119.300 0.073 0.000 3.086 48 C HA 0.791 5.251 4.460 -0.000 0.000 0.311 48 C C -0.658 174.357 174.990 0.041 0.000 1.260 48 C CA -0.779 58.257 59.018 0.029 0.000 1.426 48 C CB 1.149 28.881 27.740 -0.014 0.000 1.826 48 C HN 0.504 nan 8.230 nan 0.000 0.474 49 S N 2.807 118.520 115.700 0.022 0.000 2.252 49 S HA 0.589 5.059 4.470 -0.000 0.000 0.187 49 S C -2.729 171.873 174.600 0.003 0.000 1.587 49 S CA -0.657 57.600 58.200 0.094 0.000 1.215 49 S CB -0.077 63.275 63.200 0.254 0.000 1.085 49 S HN 0.748 nan 8.310 nan 0.000 0.466 50 P HA 0.136 nan 4.420 nan 0.000 0.264 50 P C -1.045 176.319 177.300 0.107 0.000 1.193 50 P CA 0.211 63.236 63.100 -0.125 0.000 0.763 50 P CB 0.049 31.703 31.700 -0.077 0.000 0.810 51 F N 3.105 123.101 119.950 0.076 0.000 2.430 51 F HA 0.304 4.831 4.527 -0.000 0.000 0.362 51 F C 1.598 177.427 175.800 0.048 0.000 1.103 51 F CA -0.435 57.594 58.000 0.048 0.000 1.045 51 F CB 0.938 39.874 39.000 -0.106 0.000 1.276 51 F HN 0.274 nan 8.300 nan 0.000 0.444 52 M N 1.001 120.641 119.600 0.067 0.000 2.108 52 M HA -0.209 4.271 4.480 -0.000 0.000 0.257 52 M C 2.101 178.465 176.300 0.106 0.000 1.071 52 M CA 2.424 57.765 55.300 0.068 0.000 1.093 52 M CB -0.356 32.250 32.600 0.011 0.000 1.345 52 M HN 0.652 nan 8.290 nan 0.000 0.403 53 T N -2.426 112.216 114.554 0.146 0.000 3.160 53 T HA 0.148 4.498 4.350 -0.000 0.000 0.257 53 T C 1.330 176.114 174.700 0.140 0.000 1.147 53 T CA 0.450 62.637 62.100 0.144 0.000 1.064 53 T CB -0.203 68.758 68.868 0.154 0.000 0.949 53 T HN 0.400 nan 8.240 nan 0.000 0.526 54 I N -0.977 119.672 120.570 0.133 0.000 3.878 54 I HA 0.207 4.377 4.170 -0.000 0.000 0.273 54 I C 2.123 178.185 176.117 -0.092 0.000 1.165 54 I CA -0.119 61.182 61.300 0.000 0.000 1.360 54 I CB 0.099 38.067 38.000 -0.053 0.000 1.539 54 I HN 0.120 nan 8.210 nan 0.000 0.447 55 H N 1.240 120.295 119.070 -0.025 0.000 2.403 55 H HA 0.101 4.656 4.556 -0.000 0.000 0.298 55 H C 1.501 176.822 175.328 -0.013 0.000 1.059 55 H CA 1.310 57.322 56.048 -0.060 0.000 1.363 55 H CB 0.020 29.704 29.762 -0.130 0.000 1.410 55 H HN 0.475 nan 8.280 nan 0.000 0.528 56 G N 0.299 109.177 108.800 0.131 0.000 2.147 56 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 56 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 56 G C -0.272 174.675 174.900 0.078 0.000 1.005 56 G CA 0.340 45.493 45.100 0.089 0.000 0.713 56 G HN 0.491 nan 8.290 nan 0.000 0.515 57 E N -0.518 119.733 120.200 0.085 0.000 2.359 57 E HA 0.733 5.082 4.350 -0.000 0.000 0.266 57 E C -0.005 176.610 176.600 0.025 0.000 0.920 57 E CA -0.358 56.066 56.400 0.039 0.000 0.788 57 E CB 2.047 31.745 29.700 -0.004 0.000 1.279 57 E HN 0.530 nan 8.360 nan 0.000 0.438 58 S N 0.038 115.743 115.700 0.010 0.000 2.704 58 S HA 0.315 4.785 4.470 -0.000 0.000 0.296 58 S C 0.760 175.359 174.600 -0.002 0.000 1.138 58 S CA -0.810 57.388 58.200 -0.004 0.000 0.875 58 S CB 1.359 64.555 63.200 -0.007 0.000 1.151 58 S HN 0.754 nan 8.310 nan 0.000 0.500 59 M N 0.753 120.346 119.600 -0.013 0.000 2.149 59 M HA -0.152 4.328 4.480 -0.000 0.000 0.261 59 M C 0.824 177.139 176.300 0.025 0.000 1.064 59 M CA 1.999 57.299 55.300 0.001 0.000 1.102 59 M CB -0.580 31.999 32.600 -0.035 0.000 1.369 59 M HN 0.747 nan 8.290 nan 0.000 0.408 60 D N -0.203 120.197 120.400 0.001 0.000 2.097 60 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 60 D C 2.011 178.352 176.300 0.068 0.000 0.984 60 D CA 2.242 56.254 54.000 0.021 0.000 0.826 60 D CB -0.491 40.304 40.800 -0.009 0.000 0.973 60 D HN 0.547 nan 8.370 nan 0.000 0.460 61 T N -0.503 114.077 114.554 0.044 0.000 2.812 61 T HA 0.021 4.370 4.350 -0.000 0.000 0.264 61 T C 2.182 176.904 174.700 0.037 0.000 1.042 61 T CA 1.390 63.514 62.100 0.040 0.000 1.140 61 T CB -0.326 68.564 68.868 0.037 0.000 0.870 61 T HN 0.073 nan 8.240 nan 0.000 0.445 62 A N 1.133 123.983 122.820 0.050 0.000 1.883 62 A HA 0.030 4.350 4.320 -0.000 0.000 0.217 62 A C 2.056 179.686 177.584 0.078 0.000 1.186 62 A CA 1.576 53.646 52.037 0.055 0.000 0.624 62 A CB -1.327 17.706 19.000 0.055 0.000 0.822 62 A HN 0.511 nan 8.150 nan 0.000 0.444 63 F N 0.601 120.524 119.950 -0.044 0.000 2.269 63 F HA -0.130 4.396 4.527 -0.000 0.000 0.301 63 F C 1.876 177.609 175.800 -0.112 0.000 1.082 63 F CA 1.450 59.416 58.000 -0.057 0.000 1.360 63 F CB 0.015 38.980 39.000 -0.058 0.000 1.041 63 F HN 0.205 nan 8.300 nan 0.000 0.512 64 I N -1.915 118.595 120.570 -0.100 0.000 2.556 64 I HA -0.137 4.033 4.170 -0.000 0.000 0.251 64 I C 2.199 177.928 176.117 -0.646 0.000 1.105 64 I CA 0.616 61.717 61.300 -0.331 0.000 1.436 64 I CB -0.944 36.929 38.000 -0.211 0.000 1.139 64 I HN -0.169 nan 8.210 nan 0.000 0.438 65 V N 1.911 121.587 119.914 -0.398 0.000 2.407 65 V HA -0.198 3.921 4.120 -0.000 0.000 0.248 65 V C 2.741 178.679 176.094 -0.259 0.000 1.055 65 V CA 2.211 64.323 62.300 -0.313 0.000 1.049 65 V CB -1.445 30.384 31.823 0.011 0.000 0.662 65 V HN 0.570 nan 8.190 nan 0.000 0.455 66 G N -0.881 107.826 108.800 -0.155 0.000 2.469 66 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.220 66 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.220 66 G C 1.476 176.314 174.900 -0.103 0.000 1.136 66 G CA 0.975 46.078 45.100 0.003 0.000 0.759 66 G HN 0.576 nan 8.290 nan 0.000 0.562 67 Q N -0.808 118.816 119.800 -0.292 0.000 2.119 67 Q HA -0.110 4.230 4.340 -0.000 0.000 0.201 67 Q C 2.362 178.280 176.000 -0.136 0.000 0.972 67 Q CA 1.213 56.863 55.803 -0.255 0.000 0.847 67 Q CB -0.254 28.272 28.738 -0.354 0.000 0.903 67 Q HN 0.605 nan 8.270 nan 0.000 0.433 68 Y N 0.944 121.178 120.300 -0.109 0.000 2.128 68 Y HA -0.226 4.324 4.550 -0.000 0.000 0.284 68 Y C 2.127 177.930 175.900 -0.162 0.000 1.154 68 Y CA 0.762 58.797 58.100 -0.110 0.000 1.149 68 Y CB -0.861 37.544 38.460 -0.092 0.000 0.976 68 Y HN 0.069 nan 8.280 nan 0.000 0.505 69 L N -0.616 120.543 121.223 -0.108 0.000 1.989 69 L HA -0.255 4.084 4.340 -0.000 0.000 0.211 69 L C 2.752 179.412 176.870 -0.349 0.000 1.071 69 L CA 1.332 55.952 54.840 -0.366 0.000 0.749 69 L CB -1.198 40.368 42.059 -0.822 0.000 0.890 69 L HN 0.220 nan 8.230 nan 0.000 0.431 70 A N 0.284 122.948 122.820 -0.259 0.000 1.903 70 A HA -0.326 3.994 4.320 -0.000 0.000 0.219 70 A C 2.315 179.889 177.584 -0.017 0.000 1.191 70 A CA 2.442 54.478 52.037 -0.001 0.000 0.638 70 A CB -0.595 18.480 19.000 0.125 0.000 0.823 70 A HN 0.268 nan 8.150 nan 0.000 0.451 71 K N -0.807 119.579 120.400 -0.024 0.000 2.074 71 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 71 K C 1.918 178.505 176.600 -0.022 0.000 1.048 71 K CA 1.690 57.971 56.287 -0.011 0.000 0.926 71 K CB -0.688 31.817 32.500 0.008 0.000 0.713 71 K HN 0.444 nan 8.250 nan 0.000 0.444 72 G N -0.306 108.468 108.800 -0.043 0.000 2.448 72 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.218 72 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.218 72 G C 1.293 176.167 174.900 -0.043 0.000 1.135 72 G CA 0.456 45.528 45.100 -0.047 0.000 0.784 72 G HN 0.226 nan 8.290 nan 0.000 0.543 73 L N 0.846 122.042 121.223 -0.046 0.000 2.418 73 L HA 0.186 4.526 4.340 -0.000 0.000 0.218 73 L C 0.508 177.380 176.870 0.003 0.000 1.125 73 L CA -0.305 54.524 54.840 -0.018 0.000 0.835 73 L CB -0.137 41.926 42.059 0.007 0.000 0.953 73 L HN 0.063 nan 8.230 nan 0.000 0.454 74 I N 1.185 121.758 120.570 0.005 0.000 2.668 74 I HA 0.038 4.207 4.170 -0.000 0.000 0.285 74 I C 1.424 177.540 176.117 -0.003 0.000 1.168 74 I CA 1.132 62.436 61.300 0.007 0.000 1.424 74 I CB -0.122 37.881 38.000 0.005 0.000 1.377 74 I HN 0.368 nan 8.210 nan 0.000 0.560 75 G N 4.533 113.331 108.800 -0.003 0.000 2.213 75 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.226 75 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.226 75 G C 0.414 175.304 174.900 -0.016 0.000 0.992 75 G CA 0.231 45.325 45.100 -0.010 0.000 0.632 75 G HN 0.811 nan 8.290 nan 0.000 0.511 76 T N -1.312 113.233 114.554 -0.016 0.000 2.824 76 T HA 0.652 5.002 4.350 -0.000 0.000 0.277 76 T C 0.464 175.143 174.700 -0.034 0.000 0.975 76 T CA 0.598 62.683 62.100 -0.024 0.000 0.966 76 T CB 1.841 70.695 68.868 -0.024 0.000 1.054 76 T HN 1.070 nan 8.240 nan 0.000 0.533 77 S N -0.299 115.373 115.700 -0.046 0.000 2.430 77 S HA 0.219 4.689 4.470 -0.000 0.000 0.289 77 S C 1.646 176.198 174.600 -0.080 0.000 1.143 77 S CA -0.695 57.464 58.200 -0.069 0.000 1.067 77 S CB -0.710 62.443 63.200 -0.077 0.000 0.964 77 S HN 0.970 nan 8.310 nan 0.000 0.485 78 C N 5.156 124.401 119.300 -0.092 0.000 2.413 78 C HA 0.047 4.506 4.460 -0.000 0.000 0.292 78 C C 1.973 176.881 174.990 -0.137 0.000 1.435 78 C CA 0.130 59.089 59.018 -0.099 0.000 1.791 78 C CB -1.868 25.811 27.740 -0.102 0.000 1.784 78 C HN 0.857 nan 8.230 nan 0.000 0.548 79 L N 0.450 121.581 121.223 -0.154 0.000 2.341 79 L HA 0.084 4.424 4.340 -0.000 0.000 0.214 79 L C 0.751 177.556 176.870 -0.108 0.000 1.115 79 L CA 0.822 55.569 54.840 -0.156 0.000 0.820 79 L CB -0.484 41.458 42.059 -0.195 0.000 0.944 79 L HN 0.231 nan 8.230 nan 0.000 0.452 80 D N 0.980 121.325 120.400 -0.091 0.000 2.801 80 D HA 0.106 4.746 4.640 -0.000 0.000 0.232 80 D C 1.534 177.790 176.300 -0.073 0.000 1.128 80 D CA 0.196 54.156 54.000 -0.067 0.000 1.003 80 D CB 0.302 41.072 40.800 -0.050 0.000 1.110 80 D HN 0.234 nan 8.370 nan 0.000 0.477 81 I N -0.223 120.280 120.570 -0.111 0.000 2.163 81 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 81 I C 2.280 178.361 176.117 -0.061 0.000 1.085 81 I CA 0.851 62.065 61.300 -0.143 0.000 1.347 81 I CB -0.095 37.707 38.000 -0.331 0.000 1.044 81 I HN 0.107 nan 8.210 nan 0.000 0.408 82 V N 0.335 120.229 119.914 -0.034 0.000 2.261 82 V HA -0.331 3.789 4.120 -0.000 0.000 0.246 82 V C 2.703 178.797 176.094 -0.001 0.000 1.047 82 V CA 2.341 64.641 62.300 0.001 0.000 1.015 82 V CB -0.661 31.167 31.823 0.009 0.000 0.642 82 V HN 0.535 nan 8.190 nan 0.000 0.446 83 S N 0.479 116.172 115.700 -0.011 0.000 2.374 83 S HA -0.283 4.187 4.470 -0.000 0.000 0.227 83 S C 1.869 176.461 174.600 -0.013 0.000 1.037 83 S CA 2.304 60.497 58.200 -0.012 0.000 1.024 83 S CB -0.502 62.687 63.200 -0.018 0.000 0.861 83 S HN 0.663 nan 8.310 nan 0.000 0.456 84 N N 0.958 119.646 118.700 -0.020 0.000 2.216 84 N HA 0.084 4.824 4.740 -0.000 0.000 0.183 84 N C 1.982 177.485 175.510 -0.012 0.000 1.017 84 N CA 1.312 54.350 53.050 -0.020 0.000 0.861 84 N CB -0.858 37.616 38.487 -0.022 0.000 0.986 84 N HN 0.408 nan 8.380 nan 0.000 0.428 85 S N 1.083 116.785 115.700 0.004 0.000 2.383 85 S HA -0.070 4.400 4.470 -0.000 0.000 0.229 85 S C 1.992 176.600 174.600 0.013 0.000 1.030 85 S CA 0.647 58.859 58.200 0.021 0.000 1.002 85 S CB -0.244 62.984 63.200 0.047 0.000 0.829 85 S HN 0.225 nan 8.310 nan 0.000 0.467 86 L N 0.696 121.926 121.223 0.012 0.000 2.109 86 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 86 L C 2.136 179.007 176.870 0.002 0.000 1.086 86 L CA 0.740 55.589 54.840 0.015 0.000 0.760 86 L CB -0.243 41.826 42.059 0.016 0.000 0.910 86 L HN 0.255 nan 8.230 nan 0.000 0.437 87 L N -0.728 120.488 121.223 -0.012 0.000 2.083 87 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 87 L C 2.294 179.141 176.870 -0.038 0.000 1.083 87 L CA 1.860 56.685 54.840 -0.025 0.000 0.752 87 L CB -0.420 41.620 42.059 -0.032 0.000 0.899 87 L HN 0.250 nan 8.230 nan 0.000 0.433 88 M N -1.142 118.429 119.600 -0.049 0.000 2.099 88 M HA -0.185 4.295 4.480 -0.000 0.000 0.262 88 M C 1.780 178.059 176.300 -0.035 0.000 1.067 88 M CA 1.697 56.954 55.300 -0.071 0.000 1.124 88 M CB -0.665 31.876 32.600 -0.097 0.000 1.353 88 M HN 0.166 nan 8.290 nan 0.000 0.410 89 D N 0.823 121.217 120.400 -0.010 0.000 2.182 89 D HA -0.096 4.544 4.640 -0.000 0.000 0.201 89 D C 1.925 178.242 176.300 0.028 0.000 0.986 89 D CA 1.536 55.546 54.000 0.017 0.000 0.847 89 D CB -0.149 40.672 40.800 0.036 0.000 0.942 89 D HN 0.352 nan 8.370 nan 0.000 0.467 90 A N 0.037 122.863 122.820 0.010 0.000 2.066 90 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 90 A C 2.267 179.845 177.584 -0.010 0.000 1.157 90 A CA 0.479 52.519 52.037 0.004 0.000 0.670 90 A CB -0.378 18.619 19.000 -0.005 0.000 0.804 90 A HN 0.184 nan 8.150 nan 0.000 0.453 91 I N -1.486 119.071 120.570 -0.021 0.000 2.277 91 I HA 0.161 4.331 4.170 -0.000 0.000 0.243 91 I C 0.734 176.832 176.117 -0.033 0.000 1.094 91 I CA 1.009 62.285 61.300 -0.041 0.000 1.393 91 I CB 0.250 38.221 38.000 -0.049 0.000 1.078 91 I HN 0.284 nan 8.210 nan 0.000 0.417 92 I N -1.220 119.352 120.570 0.003 0.000 2.722 92 I HA 0.191 4.360 4.170 -0.000 0.000 0.292 92 I C -1.143 175.025 176.117 0.085 0.000 1.267 92 I CA -0.815 60.508 61.300 0.038 0.000 1.036 92 I CB 2.097 40.124 38.000 0.045 0.000 1.281 92 I HN -0.095 nan 8.210 nan 0.000 0.423 93 Y N 7.199 127.494 120.300 -0.008 0.000 2.314 93 Y HA 0.549 5.099 4.550 -0.000 0.000 0.334 93 Y C 1.034 176.944 175.900 0.015 0.000 1.266 93 Y CA 1.533 59.633 58.100 0.000 0.000 1.391 93 Y CB 0.938 39.394 38.460 -0.007 0.000 1.306 93 Y HN 0.904 nan 8.280 nan 0.000 0.558 94 G N 3.471 111.742 108.800 -0.880 0.000 2.596 94 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.295 94 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.295 94 G C 0.255 175.032 174.900 -0.205 0.000 1.240 94 G CA 0.377 45.134 45.100 -0.572 0.000 0.985 94 G HN 1.269 nan 8.290 nan 0.000 0.555 95 N N -0.604 118.037 118.700 -0.098 0.000 2.721 95 N HA -0.220 4.519 4.740 -0.000 0.000 0.249 95 N C 1.527 177.019 175.510 -0.031 0.000 1.072 95 N CA 1.216 54.246 53.050 -0.033 0.000 0.710 95 N CB -0.994 37.492 38.487 -0.002 0.000 0.993 95 N HN 0.689 nan 8.380 nan 0.000 0.547 96 S N -0.297 115.384 115.700 -0.032 0.000 2.370 96 S HA -0.194 4.276 4.470 -0.000 0.000 0.226 96 S C 2.151 176.753 174.600 0.004 0.000 1.033 96 S CA 1.207 59.407 58.200 -0.001 0.000 1.011 96 S CB -0.158 63.057 63.200 0.026 0.000 0.852 96 S HN 0.735 nan 8.310 nan 0.000 0.457 97 C N 1.351 120.618 119.300 -0.055 0.000 2.386 97 C HA -0.147 4.313 4.460 -0.000 0.000 0.279 97 C C 2.457 177.407 174.990 -0.067 0.000 1.208 97 C CA 1.208 60.109 59.018 -0.195 0.000 1.747 97 C CB -1.255 26.160 27.740 -0.543 0.000 2.046 97 C HN 0.573 nan 8.230 nan 0.000 0.453 98 I N 1.220 121.777 120.570 -0.021 0.000 2.208 98 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 98 I C 2.426 178.655 176.117 0.188 0.000 1.097 98 I CA 1.822 63.174 61.300 0.087 0.000 1.363 98 I CB -0.722 37.337 38.000 0.099 0.000 1.051 98 I HN 0.363 nan 8.210 nan 0.000 0.413 99 K N 0.261 120.730 120.400 0.115 0.000 2.059 99 K HA -0.243 4.077 4.320 -0.000 0.000 0.212 99 K C 2.304 179.009 176.600 0.175 0.000 1.050 99 K CA 2.104 58.467 56.287 0.127 0.000 0.927 99 K CB -0.490 32.037 32.500 0.044 0.000 0.714 99 K HN 0.601 nan 8.250 nan 0.000 0.447 100 S N 0.836 116.607 115.700 0.117 0.000 2.383 100 S HA -0.192 4.277 4.470 -0.000 0.000 0.229 100 S C 2.232 176.906 174.600 0.124 0.000 1.030 100 S CA 1.191 59.457 58.200 0.110 0.000 1.002 100 S CB -0.383 62.861 63.200 0.073 0.000 0.829 100 S HN 0.324 nan 8.310 nan 0.000 0.467 101 A N 0.992 123.881 122.820 0.115 0.000 1.883 101 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 101 A C 1.964 179.568 177.584 0.033 0.000 1.186 101 A CA 1.585 53.657 52.037 0.058 0.000 0.624 101 A CB -1.192 17.815 19.000 0.011 0.000 0.822 101 A HN 0.586 nan 8.150 nan 0.000 0.444 102 F N -0.162 119.814 119.950 0.043 0.000 2.146 102 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 102 F C 2.291 178.123 175.800 0.054 0.000 1.096 102 F CA 1.700 59.721 58.000 0.036 0.000 1.275 102 F CB -0.507 38.503 39.000 0.017 0.000 1.008 102 F HN 0.337 nan 8.300 nan 0.000 0.480 103 N N 0.847 119.705 118.700 0.264 0.000 2.069 103 N HA -0.192 4.548 4.740 -0.000 0.000 0.191 103 N C 1.790 177.462 175.510 0.270 0.000 1.031 103 N CA 1.565 54.756 53.050 0.235 0.000 0.852 103 N CB -0.307 38.315 38.487 0.226 0.000 1.018 103 N HN 0.203 nan 8.380 nan 0.000 0.423 104 I N 0.283 120.973 120.570 0.200 0.000 2.163 104 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 104 I C 2.345 178.550 176.117 0.147 0.000 1.085 104 I CA 1.241 62.642 61.300 0.170 0.000 1.347 104 I CB -0.515 37.540 38.000 0.091 0.000 1.044 104 I HN 0.260 nan 8.210 nan 0.000 0.408 105 A N 1.033 123.903 122.820 0.083 0.000 1.883 105 A HA -0.192 4.127 4.320 -0.000 0.000 0.217 105 A C 2.308 179.907 177.584 0.025 0.000 1.186 105 A CA 1.524 53.578 52.037 0.029 0.000 0.624 105 A CB -0.954 18.011 19.000 -0.059 0.000 0.822 105 A HN 0.391 nan 8.150 nan 0.000 0.444 106 L N -2.291 118.957 121.223 0.042 0.000 2.013 106 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 106 L C 2.619 179.442 176.870 -0.078 0.000 1.073 106 L CA 1.841 56.664 54.840 -0.028 0.000 0.753 106 L CB -0.764 41.270 42.059 -0.041 0.000 0.890 106 L HN 0.466 nan 8.230 nan 0.000 0.432 107 Y N -0.026 120.271 120.300 -0.004 0.000 2.224 107 Y HA -0.289 4.261 4.550 -0.000 0.000 0.289 107 Y C 2.462 178.278 175.900 -0.139 0.000 1.146 107 Y CA 1.701 59.783 58.100 -0.029 0.000 1.182 107 Y CB -0.347 38.141 38.460 0.047 0.000 0.983 107 Y HN 0.267 nan 8.280 nan 0.000 0.524 108 D N -0.032 120.401 120.400 0.056 0.000 2.087 108 D HA -0.177 4.463 4.640 -0.000 0.000 0.192 108 D C 2.091 178.345 176.300 -0.077 0.000 0.993 108 D CA 1.214 55.203 54.000 -0.020 0.000 0.828 108 D CB -0.231 40.584 40.800 0.025 0.000 0.968 108 D HN 0.078 nan 8.370 nan 0.000 0.448 109 L N 0.798 121.980 121.223 -0.070 0.000 2.043 109 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 109 L C 2.579 179.353 176.870 -0.160 0.000 1.075 109 L CA 1.831 56.623 54.840 -0.081 0.000 0.752 109 L CB -1.676 40.329 42.059 -0.089 0.000 0.891 109 L HN 0.107 nan 8.230 nan 0.000 0.432 110 A N -0.717 121.942 122.820 -0.267 0.000 1.877 110 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 110 A C 2.493 179.645 177.584 -0.719 0.000 1.186 110 A CA 1.992 53.768 52.037 -0.434 0.000 0.620 110 A CB -0.825 17.890 19.000 -0.474 0.000 0.822 110 A HN 0.411 nan 8.150 nan 0.000 0.443 111 A N -0.890 121.402 122.820 -0.879 0.000 1.933 111 A HA -0.216 4.103 4.320 -0.000 0.000 0.218 111 A C 2.112 179.522 177.584 -0.291 0.000 1.175 111 A CA 1.680 53.262 52.037 -0.759 0.000 0.628 111 A CB -0.599 18.124 19.000 -0.461 0.000 0.814 111 A HN 0.660 nan 8.150 nan 0.000 0.444 112 Q N -1.685 118.019 119.800 -0.160 0.000 2.135 112 Q HA -0.255 4.085 4.340 -0.000 0.000 0.204 112 Q C 2.006 178.023 176.000 0.029 0.000 0.981 112 Q CA 1.860 57.657 55.803 -0.009 0.000 0.856 112 Q CB -0.284 28.522 28.738 0.113 0.000 0.902 112 Q HN 0.954 nan 8.270 nan 0.000 0.425 113 H N -0.489 118.505 119.070 -0.127 0.000 2.462 113 H HA 0.070 4.626 4.556 -0.000 0.000 0.292 113 H C 1.467 176.753 175.328 -0.069 0.000 1.049 113 H CA 1.304 57.280 56.048 -0.120 0.000 1.334 113 H CB 0.180 29.838 29.762 -0.174 0.000 1.404 113 H HN 0.224 nan 8.280 nan 0.000 0.544 114 A N -0.507 122.268 122.820 -0.074 0.000 2.238 114 A HA 0.311 4.631 4.320 -0.000 0.000 0.210 114 A C 1.817 179.377 177.584 -0.039 0.000 1.179 114 A CA 0.601 52.620 52.037 -0.031 0.000 0.827 114 A CB -0.626 18.456 19.000 0.137 0.000 0.856 114 A HN 0.679 nan 8.150 nan 0.000 0.488 115 G N -0.748 108.019 108.800 -0.056 0.000 2.221 115 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.265 115 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.265 115 G C -0.136 174.748 174.900 -0.026 0.000 1.041 115 G CA 0.694 45.773 45.100 -0.036 0.000 0.807 115 G HN 0.506 nan 8.290 nan 0.000 0.502 116 L N 0.256 121.460 121.223 -0.032 0.000 2.354 116 L HA 0.599 4.939 4.340 -0.000 0.000 0.264 116 L C -1.912 174.910 176.870 -0.079 0.000 1.008 116 L CA -2.777 52.039 54.840 -0.040 0.000 0.819 116 L CB 2.489 44.562 42.059 0.024 0.000 1.339 116 L HN -0.117 nan 8.230 nan 0.000 0.420 117 P HA 0.008 nan 4.420 nan 0.000 0.269 117 P C 0.881 178.075 177.300 -0.177 0.000 1.215 117 P CA -0.212 62.824 63.100 -0.108 0.000 0.780 117 P CB 1.250 32.914 31.700 -0.060 0.000 0.898 118 L N 2.601 123.640 121.223 -0.307 0.000 2.021 118 L HA -0.277 4.063 4.340 -0.000 0.000 0.215 118 L C 2.679 179.573 176.870 0.040 0.000 1.074 118 L CA 2.323 57.007 54.840 -0.261 0.000 0.760 118 L CB -0.879 40.756 42.059 -0.707 0.000 0.889 118 L HN 0.460 nan 8.230 nan 0.000 0.433 119 Y N -1.031 119.429 120.300 0.267 0.000 2.165 119 Y HA -0.175 4.375 4.550 -0.000 0.000 0.286 119 Y C 2.342 178.343 175.900 0.169 0.000 1.155 119 Y CA 1.097 59.364 58.100 0.278 0.000 1.164 119 Y CB -1.218 37.431 38.460 0.315 0.000 0.978 119 Y HN 0.099 nan 8.280 nan 0.000 0.513 120 A N 0.506 123.021 122.820 -0.509 0.000 1.930 120 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 120 A C 2.148 179.718 177.584 -0.024 0.000 1.175 120 A CA 1.240 53.104 52.037 -0.288 0.000 0.627 120 A CB -1.456 17.280 19.000 -0.441 0.000 0.815 120 A HN 0.628 nan 8.150 nan 0.000 0.443 121 F N 0.456 120.334 119.950 -0.119 0.000 2.269 121 F HA -0.039 4.487 4.527 -0.000 0.000 0.301 121 F C 1.459 177.274 175.800 0.025 0.000 1.082 121 F CA 1.231 59.214 58.000 -0.028 0.000 1.360 121 F CB -0.071 38.927 39.000 -0.003 0.000 1.041 121 F HN 0.118 nan 8.300 nan 0.000 0.512 122 L N -0.421 120.812 121.223 0.016 0.000 2.592 122 L HA 0.257 4.597 4.340 -0.000 0.000 0.227 122 L C 1.630 178.472 176.870 -0.046 0.000 1.127 122 L CA 0.595 55.403 54.840 -0.054 0.000 0.884 122 L CB -0.737 41.343 42.059 0.036 0.000 1.065 122 L HN 0.368 nan 8.230 nan 0.000 0.457 123 G N -0.000 108.781 108.800 -0.031 0.000 2.132 123 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.234 123 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.234 123 G C 0.454 175.388 174.900 0.057 0.000 0.989 123 G CA -0.109 44.987 45.100 -0.006 0.000 0.676 123 G HN 0.503 nan 8.290 nan 0.000 0.522 124 G N -0.496 108.380 108.800 0.127 0.000 2.535 124 G HA2 0.810 4.770 3.960 -0.000 0.000 0.303 124 G HA3 0.810 4.770 3.960 -0.000 0.000 0.303 124 G C -0.169 174.899 174.900 0.280 0.000 1.237 124 G CA -0.094 45.121 45.100 0.192 0.000 0.986 124 G HN 0.945 nan 8.290 nan 0.000 0.494 125 K N -0.591 119.948 120.400 0.232 0.000 2.575 125 K HA 0.341 4.661 4.320 -0.000 0.000 0.279 125 K C -1.293 175.326 176.600 0.032 0.000 0.969 125 K CA -1.001 55.416 56.287 0.217 0.000 0.868 125 K CB 2.124 34.706 32.500 0.137 0.000 1.457 125 K HN 0.301 nan 8.250 nan 0.000 0.426 126 K N 2.036 122.417 120.400 -0.031 0.000 2.111 126 K HA 0.037 4.357 4.320 -0.000 0.000 0.249 126 K C -0.715 175.847 176.600 -0.063 0.000 1.157 126 K CA 0.053 56.256 56.287 -0.141 0.000 1.048 126 K CB -0.152 32.240 32.500 -0.180 0.000 1.498 126 K HN 0.583 nan 8.250 nan 0.000 0.344 127 D N 1.334 121.706 120.400 -0.046 0.000 2.571 127 D HA 0.022 4.662 4.640 -0.000 0.000 0.239 127 D C -0.364 175.917 176.300 -0.031 0.000 1.267 127 D CA -0.432 53.553 54.000 -0.025 0.000 0.823 127 D CB 0.222 41.020 40.800 -0.003 0.000 1.056 127 D HN 0.326 nan 8.370 nan 0.000 0.494 128 K N -0.110 120.258 120.400 -0.053 0.000 2.597 128 K HA 0.451 4.771 4.320 -0.000 0.000 0.282 128 K C -0.839 175.705 176.600 -0.093 0.000 0.975 128 K CA -1.179 55.078 56.287 -0.049 0.000 0.867 128 K CB 1.309 33.801 32.500 -0.014 0.000 1.465 128 K HN 0.050 nan 8.250 nan 0.000 0.417 129 I N -0.399 120.119 120.570 -0.087 0.000 2.395 129 I HA 0.425 4.595 4.170 -0.000 0.000 0.289 129 I C -0.533 175.444 176.117 -0.235 0.000 1.023 129 I CA -0.832 60.388 61.300 -0.135 0.000 1.350 129 I CB 0.589 38.535 38.000 -0.090 0.000 1.409 129 I HN 0.469 nan 8.210 nan 0.000 0.507 130 I N 5.927 126.268 120.570 -0.381 0.000 2.304 130 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 130 I C -0.081 175.749 176.117 -0.479 0.000 1.018 130 I CA -0.039 60.795 61.300 -0.777 0.000 1.260 130 I CB 1.154 38.707 38.000 -0.744 0.000 1.390 130 I HN 0.706 nan 8.210 nan 0.000 0.475 131 Q N 5.170 124.755 119.800 -0.359 0.000 2.327 131 Q HA 0.314 4.653 4.340 -0.000 0.000 0.270 131 Q C -0.674 175.361 176.000 0.059 0.000 1.022 131 Q CA -0.482 55.283 55.803 -0.063 0.000 0.773 131 Q CB 2.067 30.826 28.738 0.035 0.000 1.251 131 Q HN 0.617 nan 8.270 nan 0.000 0.457 132 T N 2.416 117.018 114.554 0.080 0.000 2.913 132 T HA 0.215 4.565 4.350 -0.000 0.000 0.287 132 T C -0.243 174.573 174.700 0.192 0.000 1.008 132 T CA -0.447 61.722 62.100 0.114 0.000 1.067 132 T CB 0.540 69.513 68.868 0.175 0.000 0.996 132 T HN 0.771 nan 8.240 nan 0.000 0.513 133 D N 1.497 121.958 120.400 0.102 0.000 2.478 133 D HA 0.311 4.950 4.640 -0.000 0.000 0.274 133 D C -0.955 175.331 176.300 -0.024 0.000 1.234 133 D CA -0.274 53.773 54.000 0.077 0.000 1.069 133 D CB 0.252 41.069 40.800 0.028 0.000 1.113 133 D HN 0.592 nan 8.370 nan 0.000 0.571 134 Y N -2.084 118.074 120.300 -0.237 0.000 2.534 134 Y HA 0.402 4.951 4.550 -0.000 0.000 0.345 134 Y C -1.046 174.752 175.900 -0.171 0.000 1.031 134 Y CA -0.799 57.075 58.100 -0.377 0.000 1.022 134 Y CB 2.417 40.357 38.460 -0.867 0.000 1.292 134 Y HN 0.359 nan 8.280 nan 0.000 0.459 135 T N 4.788 119.228 114.554 -0.190 0.000 2.799 135 T HA 0.415 4.764 4.350 -0.000 0.000 0.286 135 T C -0.972 173.793 174.700 0.109 0.000 0.973 135 T CA -0.515 61.578 62.100 -0.011 0.000 1.035 135 T CB 0.844 69.731 68.868 0.032 0.000 0.932 135 T HN 0.366 nan 8.240 nan 0.000 0.469 136 V N 4.072 124.028 119.914 0.070 0.000 2.348 136 V HA 0.231 4.351 4.120 -0.000 0.000 0.270 136 V C 0.710 176.792 176.094 -0.020 0.000 1.037 136 V CA -0.622 61.710 62.300 0.054 0.000 0.872 136 V CB 0.991 32.833 31.823 0.032 0.000 1.002 136 V HN 0.972 nan 8.190 nan 0.000 0.464 137 S N 4.630 120.307 115.700 -0.038 0.000 2.573 137 S HA 0.254 4.724 4.470 -0.000 0.000 0.277 137 S C 0.180 174.718 174.600 -0.104 0.000 1.346 137 S CA -0.199 57.913 58.200 -0.147 0.000 1.034 137 S CB 0.522 63.644 63.200 -0.130 0.000 0.879 137 S HN 0.671 nan 8.310 nan 0.000 0.528 138 I N 2.866 123.355 120.570 -0.135 0.000 2.505 138 I HA 0.107 4.277 4.170 -0.000 0.000 0.287 138 I C 0.139 176.221 176.117 -0.058 0.000 1.104 138 I CA 0.667 61.915 61.300 -0.087 0.000 1.387 138 I CB -0.065 37.878 38.000 -0.095 0.000 1.404 138 I HN 0.569 nan 8.210 nan 0.000 0.528 139 D N 5.607 125.985 120.400 -0.036 0.000 2.895 139 D HA 0.141 4.781 4.640 -0.000 0.000 0.320 139 D C -1.080 175.211 176.300 -0.016 0.000 1.249 139 D CA -0.472 53.516 54.000 -0.020 0.000 0.997 139 D CB 1.315 42.109 40.800 -0.009 0.000 1.430 139 D HN 0.403 nan 8.370 nan 0.000 0.558 140 E N 1.100 121.297 120.200 -0.005 0.000 2.414 140 E HA 0.065 4.415 4.350 -0.000 0.000 0.263 140 E C -1.798 174.786 176.600 -0.027 0.000 1.000 140 E CA -1.045 55.350 56.400 -0.009 0.000 0.914 140 E CB 1.360 31.072 29.700 0.019 0.000 0.948 140 E HN 0.025 nan 8.360 nan 0.000 0.444 141 P HA -0.170 nan 4.420 nan 0.000 0.216 141 P C 0.871 178.097 177.300 -0.123 0.000 1.150 141 P CA 1.234 64.255 63.100 -0.133 0.000 0.843 141 P CB 0.090 31.662 31.700 -0.212 0.000 0.787 142 H N -0.579 118.489 119.070 -0.004 0.000 2.321 142 H HA -0.071 4.485 4.556 -0.000 0.000 0.300 142 H C 2.023 177.350 175.328 -0.001 0.000 1.087 142 H CA 1.199 57.246 56.048 -0.002 0.000 1.319 142 H CB -0.599 29.163 29.762 0.000 0.000 1.379 142 H HN 0.012 nan 8.280 nan 0.000 0.501 143 K N 1.097 121.570 120.400 0.122 0.000 2.044 143 K HA -0.138 4.181 4.320 -0.000 0.000 0.210 143 K C 2.291 178.917 176.600 0.043 0.000 1.049 143 K CA 1.247 57.573 56.287 0.066 0.000 0.927 143 K CB -0.384 32.143 32.500 0.046 0.000 0.713 143 K HN 0.290 nan 8.250 nan 0.000 0.443 144 M N -0.338 119.276 119.600 0.023 0.000 2.117 144 M HA -0.164 4.316 4.480 -0.000 0.000 0.262 144 M C 2.319 178.629 176.300 0.015 0.000 1.065 144 M CA 1.740 57.046 55.300 0.009 0.000 1.114 144 M CB -0.353 32.238 32.600 -0.014 0.000 1.361 144 M HN 0.144 nan 8.290 nan 0.000 0.408 145 A N 0.447 123.280 122.820 0.021 0.000 1.902 145 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 145 A C 2.390 179.996 177.584 0.037 0.000 1.181 145 A CA 1.843 53.897 52.037 0.028 0.000 0.623 145 A CB -0.898 18.129 19.000 0.045 0.000 0.818 145 A HN 0.491 nan 8.150 nan 0.000 0.443 146 A N 0.280 123.127 122.820 0.046 0.000 1.883 146 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 146 A C 1.779 179.377 177.584 0.024 0.000 1.186 146 A CA 1.991 54.050 52.037 0.036 0.000 0.624 146 A CB -0.668 18.355 19.000 0.037 0.000 0.822 146 A HN 0.464 nan 8.150 nan 0.000 0.444 147 D N 0.064 120.480 120.400 0.027 0.000 2.117 147 D HA -0.066 4.574 4.640 -0.000 0.000 0.197 147 D C 2.232 178.542 176.300 0.016 0.000 0.987 147 D CA 1.550 55.564 54.000 0.024 0.000 0.829 147 D CB -0.531 40.293 40.800 0.040 0.000 0.961 147 D HN 0.432 nan 8.370 nan 0.000 0.460 148 A N 0.669 123.502 122.820 0.022 0.000 1.908 148 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 148 A C 2.546 180.142 177.584 0.019 0.000 1.181 148 A CA 1.370 53.419 52.037 0.021 0.000 0.627 148 A CB -0.764 18.248 19.000 0.020 0.000 0.818 148 A HN 0.150 nan 8.150 nan 0.000 0.445 149 V N -0.284 119.641 119.914 0.018 0.000 2.237 149 V HA -0.300 3.819 4.120 -0.000 0.000 0.245 149 V C 2.728 178.827 176.094 0.008 0.000 1.046 149 V CA 2.381 64.691 62.300 0.016 0.000 1.007 149 V CB -0.863 30.970 31.823 0.016 0.000 0.638 149 V HN 0.689 nan 8.190 nan 0.000 0.445 150 Q N 0.099 119.899 119.800 -0.001 0.000 2.173 150 Q HA -0.221 4.119 4.340 -0.000 0.000 0.208 150 Q C 1.878 177.863 176.000 -0.026 0.000 0.989 150 Q CA 2.136 57.930 55.803 -0.015 0.000 0.872 150 Q CB -0.559 28.166 28.738 -0.021 0.000 0.909 150 Q HN 0.687 nan 8.270 nan 0.000 0.420 151 I N -0.101 120.445 120.570 -0.039 0.000 2.226 151 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 151 I C 2.443 178.614 176.117 0.090 0.000 1.100 151 I CA 1.422 62.698 61.300 -0.040 0.000 1.374 151 I CB -0.373 37.574 38.000 -0.090 0.000 1.057 151 I HN 0.240 nan 8.210 nan 0.000 0.413 152 K N 1.361 121.797 120.400 0.060 0.000 2.097 152 K HA -0.219 4.101 4.320 -0.000 0.000 0.206 152 K C 2.197 178.816 176.600 0.033 0.000 1.049 152 K CA 1.403 57.727 56.287 0.062 0.000 0.933 152 K CB 0.012 32.537 32.500 0.042 0.000 0.717 152 K HN 0.136 nan 8.250 nan 0.000 0.442 153 K N 0.410 120.820 120.400 0.016 0.000 2.097 153 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 153 K C 1.525 178.114 176.600 -0.019 0.000 1.049 153 K CA 1.398 57.683 56.287 -0.003 0.000 0.933 153 K CB 0.004 32.501 32.500 -0.006 0.000 0.717 153 K HN 0.160 nan 8.250 nan 0.000 0.442 154 N N -0.540 118.155 118.700 -0.008 0.000 2.550 154 N HA -0.055 4.685 4.740 -0.000 0.000 0.186 154 N C 0.952 176.361 175.510 -0.169 0.000 1.110 154 N CA 1.210 54.231 53.050 -0.047 0.000 0.912 154 N CB 0.651 39.154 38.487 0.026 0.000 0.968 154 N HN 0.478 nan 8.380 nan 0.000 0.448 155 G N -0.825 107.904 108.800 -0.118 0.000 2.201 155 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.212 155 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.212 155 G C -0.078 174.710 174.900 -0.187 0.000 0.994 155 G CA -0.567 44.427 45.100 -0.178 0.000 0.644 155 G HN 0.199 nan 8.290 nan 0.000 0.508 156 F N 1.647 121.587 119.950 -0.017 0.000 2.529 156 F HA 0.436 4.962 4.527 -0.000 0.000 0.365 156 F C 1.594 177.406 175.800 0.020 0.000 1.102 156 F CA 0.615 58.625 58.000 0.016 0.000 1.271 156 F CB 0.761 39.779 39.000 0.030 0.000 1.120 156 F HN 0.138 nan 8.300 nan 0.000 0.579 157 E N 2.327 122.653 120.200 0.211 0.000 2.489 157 E HA 0.247 4.597 4.350 -0.000 0.000 0.204 157 E C -0.273 176.398 176.600 0.119 0.000 1.006 157 E CA 0.229 56.702 56.400 0.123 0.000 0.936 157 E CB 0.568 30.314 29.700 0.077 0.000 1.002 157 E HN 0.425 nan 8.360 nan 0.000 0.488 158 I N 1.794 122.457 120.570 0.156 0.000 2.499 158 I HA 0.371 4.541 4.170 -0.000 0.000 0.288 158 I C -0.617 175.555 176.117 0.091 0.000 1.048 158 I CA -0.720 60.640 61.300 0.101 0.000 1.062 158 I CB 2.103 40.161 38.000 0.097 0.000 1.238 158 I HN -0.150 nan 8.210 nan 0.000 0.426 159 I N 5.484 126.081 120.570 0.046 0.000 2.404 159 I HA 0.359 4.529 4.170 -0.000 0.000 0.293 159 I C -0.257 175.860 176.117 0.000 0.000 0.992 159 I CA -0.724 60.598 61.300 0.036 0.000 1.149 159 I CB 1.986 40.008 38.000 0.037 0.000 1.315 159 I HN 0.507 nan 8.210 nan 0.000 0.446 160 K N 6.334 126.735 120.400 0.003 0.000 2.293 160 K HA 0.568 4.888 4.320 -0.000 0.000 0.267 160 K C -1.385 175.209 176.600 -0.011 0.000 1.010 160 K CA -0.464 55.813 56.287 -0.017 0.000 0.875 160 K CB 1.316 33.806 32.500 -0.017 0.000 1.106 160 K HN 0.419 nan 8.250 nan 0.000 0.450 161 V N 4.871 124.771 119.914 -0.023 0.000 2.435 161 V HA 0.291 4.411 4.120 -0.000 0.000 0.290 161 V C -0.220 175.845 176.094 -0.048 0.000 1.030 161 V CA -0.990 61.293 62.300 -0.027 0.000 0.881 161 V CB 1.401 33.210 31.823 -0.023 0.000 0.983 161 V HN 0.662 nan 8.190 nan 0.000 0.445 162 K N 4.520 124.878 120.400 -0.070 0.000 2.284 162 K HA 0.464 4.784 4.320 -0.000 0.000 0.287 162 K C -0.160 176.383 176.600 -0.094 0.000 1.081 162 K CA -0.008 56.216 56.287 -0.106 0.000 0.910 162 K CB 1.482 33.889 32.500 -0.156 0.000 1.088 162 K HN 0.659 nan 8.250 nan 0.000 0.478 163 V N -1.298 118.547 119.914 -0.116 0.000 3.240 163 V HA 0.934 5.054 4.120 -0.000 0.000 0.306 163 V C 0.801 176.753 176.094 -0.235 0.000 1.227 163 V CA -0.152 62.096 62.300 -0.086 0.000 1.047 163 V CB 1.434 33.285 31.823 0.047 0.000 1.203 163 V HN 0.798 nan 8.190 nan 0.000 0.471 164 G N -1.750 106.926 108.800 -0.207 0.000 2.321 164 G HA2 0.133 4.093 3.960 -0.000 0.000 0.174 164 G HA3 0.133 4.093 3.960 -0.000 0.000 0.174 164 G C 0.392 175.285 174.900 -0.012 0.000 1.008 164 G CA 0.168 45.016 45.100 -0.420 0.000 0.739 164 G HN 1.528 nan 8.290 nan 0.000 0.502 165 G N 0.681 109.573 108.800 0.153 0.000 2.546 165 G HA2 0.597 4.556 3.960 -0.000 0.000 0.239 165 G HA3 0.597 4.556 3.960 -0.000 0.000 0.239 165 G C 0.927 175.977 174.900 0.251 0.000 1.476 165 G CA 0.755 45.948 45.100 0.155 0.000 1.064 165 G HN 1.517 nan 8.290 nan 0.000 0.561 166 S N -1.043 114.742 115.700 0.142 0.000 2.584 166 S HA 0.111 4.581 4.470 -0.000 0.000 0.270 166 S C 1.392 176.029 174.600 0.062 0.000 1.346 166 S CA 0.244 58.502 58.200 0.098 0.000 1.018 166 S CB 1.526 64.755 63.200 0.048 0.000 0.899 166 S HN 0.735 nan 8.310 nan 0.000 0.542 167 K N 1.183 121.565 120.400 -0.030 0.000 2.044 167 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 167 K C 1.966 178.530 176.600 -0.059 0.000 1.049 167 K CA 2.001 58.219 56.287 -0.115 0.000 0.927 167 K CB -0.385 32.024 32.500 -0.151 0.000 0.713 167 K HN 0.816 nan 8.250 nan 0.000 0.443 168 E N 0.277 120.457 120.200 -0.033 0.000 2.049 168 E HA -0.231 4.119 4.350 -0.000 0.000 0.198 168 E C 2.046 178.635 176.600 -0.018 0.000 1.007 168 E CA 1.418 57.804 56.400 -0.023 0.000 0.809 168 E CB -0.115 29.576 29.700 -0.014 0.000 0.749 168 E HN 0.202 nan 8.360 nan 0.000 0.450 169 L N 1.257 122.479 121.223 -0.001 0.000 2.156 169 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 169 L C 1.483 178.355 176.870 0.003 0.000 1.095 169 L CA 1.732 56.572 54.840 -0.001 0.000 0.770 169 L CB -0.178 41.890 42.059 0.015 0.000 0.914 169 L HN -0.025 nan 8.230 nan 0.000 0.439 170 D N -1.223 119.203 120.400 0.043 0.000 2.149 170 D HA -0.111 4.529 4.640 -0.000 0.000 0.201 170 D C 2.334 178.629 176.300 -0.009 0.000 0.972 170 D CA 1.256 55.299 54.000 0.071 0.000 0.835 170 D CB -0.036 40.901 40.800 0.229 0.000 0.966 170 D HN 0.192 nan 8.370 nan 0.000 0.476 171 V N 0.855 120.745 119.914 -0.040 0.000 2.358 171 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 171 V C 2.396 178.404 176.094 -0.144 0.000 1.047 171 V CA 1.647 63.891 62.300 -0.094 0.000 1.035 171 V CB -0.402 31.394 31.823 -0.045 0.000 0.658 171 V HN 0.225 nan 8.190 nan 0.000 0.452 172 E N 0.139 120.284 120.200 -0.092 0.000 2.110 172 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 172 E C 2.432 178.951 176.600 -0.135 0.000 0.988 172 E CA 1.190 57.529 56.400 -0.103 0.000 0.804 172 E CB -0.011 29.641 29.700 -0.080 0.000 0.745 172 E HN 0.523 nan 8.360 nan 0.000 0.458 173 R N 0.118 120.550 120.500 -0.113 0.000 2.080 173 R HA -0.143 4.197 4.340 -0.000 0.000 0.236 173 R C 2.414 178.627 176.300 -0.144 0.000 1.137 173 R CA 1.582 57.618 56.100 -0.106 0.000 0.943 173 R CB -0.270 29.993 30.300 -0.061 0.000 0.846 173 R HN 0.255 nan 8.270 nan 0.000 0.431 174 I N 0.772 121.223 120.570 -0.199 0.000 2.226 174 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 174 I C 2.488 178.342 176.117 -0.438 0.000 1.100 174 I CA 1.364 62.490 61.300 -0.290 0.000 1.374 174 I CB -0.986 36.811 38.000 -0.338 0.000 1.057 174 I HN 0.235 nan 8.210 nan 0.000 0.413 175 R N 0.790 120.943 120.500 -0.578 0.000 2.088 175 R HA -0.169 4.171 4.340 -0.000 0.000 0.232 175 R C 2.398 178.619 176.300 -0.131 0.000 1.136 175 R CA 1.633 57.471 56.100 -0.436 0.000 0.926 175 R CB -0.221 29.950 30.300 -0.215 0.000 0.837 175 R HN 0.172 nan 8.270 nan 0.000 0.429 176 M N 0.235 119.770 119.600 -0.108 0.000 2.260 176 M HA -0.219 4.260 4.480 -0.000 0.000 0.261 176 M C 2.193 178.477 176.300 -0.026 0.000 1.066 176 M CA 1.521 56.790 55.300 -0.051 0.000 1.082 176 M CB -0.275 32.273 32.600 -0.085 0.000 1.388 176 M HN 0.330 nan 8.290 nan 0.000 0.419 177 I N -1.022 119.516 120.570 -0.053 0.000 2.339 177 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 177 I C 2.527 178.645 176.117 0.001 0.000 1.096 177 I CA 0.761 62.046 61.300 -0.025 0.000 1.408 177 I CB -0.260 37.718 38.000 -0.038 0.000 1.092 177 I HN 0.149 nan 8.210 nan 0.000 0.423 178 R N 1.048 121.547 120.500 -0.000 0.000 2.120 178 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 178 R C 1.992 178.337 176.300 0.075 0.000 1.123 178 R CA 1.351 57.491 56.100 0.066 0.000 0.975 178 R CB -0.366 30.037 30.300 0.172 0.000 0.866 178 R HN 0.340 nan 8.270 nan 0.000 0.446 179 E N -1.379 118.859 120.200 0.064 0.000 2.152 179 E HA -0.037 4.313 4.350 -0.000 0.000 0.192 179 E C 0.848 177.476 176.600 0.046 0.000 0.983 179 E CA 1.045 57.483 56.400 0.062 0.000 0.818 179 E CB 0.097 29.832 29.700 0.059 0.000 0.758 179 E HN 0.372 nan 8.360 nan 0.000 0.467 180 A N -0.788 122.055 122.820 0.038 0.000 2.390 180 A HA 0.508 4.828 4.320 -0.000 0.000 0.232 180 A C 1.263 178.865 177.584 0.031 0.000 1.233 180 A CA 0.570 52.628 52.037 0.035 0.000 0.907 180 A CB 0.596 19.619 19.000 0.039 0.000 0.967 180 A HN 0.233 nan 8.150 nan 0.000 0.512 181 A N -1.878 120.961 122.820 0.032 0.000 2.591 181 A HA 0.564 4.884 4.320 -0.000 0.000 0.204 181 A C 1.049 178.652 177.584 0.032 0.000 1.410 181 A CA 0.947 53.002 52.037 0.030 0.000 1.065 181 A CB -0.009 19.008 19.000 0.029 0.000 1.362 181 A HN 2.078 nan 8.150 nan 0.000 0.566 182 G N -0.463 108.359 108.800 0.037 0.000 2.541 182 G HA2 0.079 4.039 3.960 -0.000 0.000 0.686 182 G HA3 0.079 4.039 3.960 -0.000 0.000 0.686 182 G C -0.715 174.211 174.900 0.043 0.000 1.286 182 G CA 0.077 45.199 45.100 0.036 0.000 0.894 182 G HN -0.002 nan 8.290 nan 0.000 0.575 183 D N -0.481 119.942 120.400 0.038 0.000 2.433 183 D HA 0.170 4.810 4.640 -0.000 0.000 0.211 183 D C 2.343 178.661 176.300 0.030 0.000 1.114 183 D CA 1.124 55.148 54.000 0.040 0.000 0.837 183 D CB 0.539 41.358 40.800 0.032 0.000 0.984 183 D HN 0.546 nan 8.370 nan 0.000 0.505 184 S N -0.178 115.538 115.700 0.027 0.000 2.470 184 S HA 0.099 4.569 4.470 -0.000 0.000 0.222 184 S C 1.067 175.683 174.600 0.026 0.000 1.024 184 S CA -0.379 57.835 58.200 0.023 0.000 0.931 184 S CB 0.367 63.578 63.200 0.019 0.000 0.791 184 S HN 0.171 nan 8.310 nan 0.000 0.513 185 I N 3.852 124.440 120.570 0.030 0.000 2.598 185 I HA 0.080 4.249 4.170 -0.000 0.000 0.284 185 I C 0.500 176.633 176.117 0.028 0.000 1.140 185 I CA 0.017 61.337 61.300 0.034 0.000 1.420 185 I CB 0.978 39.002 38.000 0.040 0.000 1.387 185 I HN 0.252 nan 8.210 nan 0.000 0.553 186 T N 7.897 122.467 114.554 0.026 0.000 2.870 186 T HA 0.439 4.788 4.350 -0.000 0.000 0.300 186 T C -0.563 174.130 174.700 -0.012 0.000 0.989 186 T CA -0.635 61.468 62.100 0.006 0.000 1.139 186 T CB 0.424 69.298 68.868 0.009 0.000 0.920 186 T HN 0.441 nan 8.240 nan 0.000 0.537 187 L N 2.786 123.986 121.223 -0.038 0.000 2.401 187 L HA 0.846 5.186 4.340 -0.000 0.000 0.266 187 L C -0.440 176.355 176.870 -0.124 0.000 0.991 187 L CA -1.244 53.562 54.840 -0.057 0.000 0.818 187 L CB 1.920 43.967 42.059 -0.020 0.000 1.321 187 L HN 0.884 nan 8.230 nan 0.000 0.413 188 R N 2.918 123.326 120.500 -0.153 0.000 2.807 188 R HA 0.954 5.294 4.340 -0.000 0.000 0.276 188 R C -0.918 175.329 176.300 -0.088 0.000 0.979 188 R CA -0.883 55.081 56.100 -0.226 0.000 0.928 188 R CB 2.208 32.237 30.300 -0.452 0.000 1.191 188 R HN 0.925 nan 8.270 nan 0.000 0.471 189 I N -1.753 118.798 120.570 -0.033 0.000 2.957 189 I HA 0.634 4.804 4.170 -0.000 0.000 0.310 189 I C -1.297 174.815 176.117 -0.009 0.000 1.063 189 I CA -0.936 60.361 61.300 -0.005 0.000 1.033 189 I CB 2.594 40.616 38.000 0.037 0.000 1.230 189 I HN 0.566 nan 8.210 nan 0.000 0.447 190 D N 2.686 123.046 120.400 -0.067 0.000 2.763 190 D HA 0.525 5.164 4.640 -0.000 0.000 0.235 190 D C -0.019 176.144 176.300 -0.229 0.000 1.334 190 D CA -0.342 53.588 54.000 -0.116 0.000 0.950 190 D CB 2.365 43.116 40.800 -0.082 0.000 1.433 190 D HN 0.764 nan 8.370 nan 0.000 0.580 191 A N 3.439 126.039 122.820 -0.368 0.000 2.147 191 A HA 0.109 4.429 4.320 -0.000 0.000 0.211 191 A C 0.823 178.174 177.584 -0.389 0.000 1.160 191 A CA 0.056 51.729 52.037 -0.607 0.000 0.781 191 A CB -0.166 18.084 19.000 -1.251 0.000 0.842 191 A HN 0.685 nan 8.150 nan 0.000 0.475 192 N N 0.300 118.855 118.700 -0.241 0.000 2.688 192 N HA -0.229 4.511 4.740 -0.000 0.000 0.258 192 N C -0.370 175.059 175.510 -0.134 0.000 1.016 192 N CA 1.280 54.245 53.050 -0.142 0.000 0.747 192 N CB -1.509 36.923 38.487 -0.090 0.000 0.895 192 N HN 0.768 nan 8.380 nan 0.000 0.543 193 Q N -3.896 115.817 119.800 -0.145 0.000 2.452 193 Q HA -0.241 4.098 4.340 -0.000 0.000 0.248 193 Q C 1.298 177.235 176.000 -0.105 0.000 0.874 193 Q CA 1.161 56.913 55.803 -0.084 0.000 1.208 193 Q CB -1.821 26.904 28.738 -0.021 0.000 1.569 193 Q HN 0.668 nan 8.270 nan 0.000 0.579 194 G N -0.903 107.743 108.800 -0.255 0.000 2.484 194 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.218 194 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.218 194 G C 0.097 174.957 174.900 -0.067 0.000 1.130 194 G CA 0.177 45.139 45.100 -0.230 0.000 0.784 194 G HN 0.223 nan 8.290 nan 0.000 0.543 195 W N 0.932 122.242 121.300 0.016 0.000 2.509 195 W HA 0.616 5.276 4.660 -0.000 0.000 0.351 195 W C 0.609 177.138 176.519 0.017 0.000 1.107 195 W CA -1.718 55.635 57.345 0.014 0.000 1.264 195 W CB 0.659 30.126 29.460 0.012 0.000 1.312 195 W HN 0.058 nan 8.180 nan 0.000 0.608 196 S N -0.336 115.519 115.700 0.259 0.000 2.632 196 S HA 0.220 4.689 4.470 -0.000 0.000 0.267 196 S C 0.798 175.481 174.600 0.138 0.000 1.276 196 S CA -0.635 57.654 58.200 0.148 0.000 0.998 196 S CB 1.208 64.463 63.200 0.092 0.000 0.953 196 S HN 0.250 nan 8.310 nan 0.000 0.547 197 V N 1.137 121.107 119.914 0.093 0.000 2.324 197 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 197 V C 2.789 178.907 176.094 0.041 0.000 1.060 197 V CA 2.560 64.904 62.300 0.074 0.000 1.042 197 V CB -1.315 30.536 31.823 0.046 0.000 0.650 197 V HN 0.951 nan 8.190 nan 0.000 0.450 198 E N 0.479 120.693 120.200 0.022 0.000 2.001 198 E HA -0.184 4.165 4.350 -0.000 0.000 0.195 198 E C 2.344 178.910 176.600 -0.058 0.000 1.002 198 E CA 2.184 58.577 56.400 -0.012 0.000 0.819 198 E CB -0.771 28.923 29.700 -0.009 0.000 0.769 198 E HN 0.590 nan 8.360 nan 0.000 0.454 199 T N 0.727 115.243 114.554 -0.064 0.000 2.778 199 T HA -0.236 4.114 4.350 -0.000 0.000 0.269 199 T C 1.756 176.218 174.700 -0.396 0.000 1.050 199 T CA 1.407 63.393 62.100 -0.190 0.000 1.137 199 T CB -0.526 68.264 68.868 -0.131 0.000 0.860 199 T HN 0.331 nan 8.240 nan 0.000 0.468 200 A N 1.427 124.130 122.820 -0.194 0.000 1.851 200 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 200 A C 2.295 179.729 177.584 -0.249 0.000 1.195 200 A CA 1.466 53.392 52.037 -0.184 0.000 0.622 200 A CB -0.817 18.317 19.000 0.223 0.000 0.831 200 A HN 0.530 nan 8.150 nan 0.000 0.444 201 I N -0.421 120.081 120.570 -0.114 0.000 2.226 201 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 201 I C 2.515 178.555 176.117 -0.129 0.000 1.100 201 I CA 1.725 62.973 61.300 -0.086 0.000 1.374 201 I CB -0.564 37.411 38.000 -0.041 0.000 1.057 201 I HN 0.438 nan 8.210 nan 0.000 0.413 202 E N 0.372 120.476 120.200 -0.160 0.000 2.077 202 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 202 E C 2.151 178.626 176.600 -0.209 0.000 0.989 202 E CA 1.850 58.156 56.400 -0.156 0.000 0.800 202 E CB -0.172 29.443 29.700 -0.143 0.000 0.746 202 E HN 0.451 nan 8.360 nan 0.000 0.452 203 T N 1.265 115.596 114.554 -0.372 0.000 2.904 203 T HA -0.026 4.324 4.350 -0.000 0.000 0.267 203 T C 1.873 176.389 174.700 -0.306 0.000 1.059 203 T CA 0.571 62.407 62.100 -0.439 0.000 1.137 203 T CB 0.003 68.335 68.868 -0.894 0.000 0.879 203 T HN 0.069 nan 8.240 nan 0.000 0.467 204 L N 1.280 122.339 121.223 -0.274 0.000 2.179 204 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 204 L C 2.931 179.778 176.870 -0.039 0.000 1.096 204 L CA 1.258 56.039 54.840 -0.099 0.000 0.779 204 L CB -0.679 41.362 42.059 -0.030 0.000 0.922 204 L HN 0.427 nan 8.230 nan 0.000 0.443 205 T N -2.924 111.597 114.554 -0.056 0.000 2.978 205 T HA -0.076 4.274 4.350 -0.000 0.000 0.262 205 T C 1.796 176.487 174.700 -0.016 0.000 1.063 205 T CA 0.424 62.507 62.100 -0.028 0.000 1.140 205 T CB -0.268 68.581 68.868 -0.032 0.000 0.886 205 T HN 0.172 nan 8.240 nan 0.000 0.470 206 L N -0.060 121.146 121.223 -0.029 0.000 2.362 206 L HA 0.228 4.568 4.340 -0.000 0.000 0.219 206 L C 2.087 179.015 176.870 0.097 0.000 1.134 206 L CA 0.770 55.616 54.840 0.010 0.000 0.807 206 L CB -0.183 41.863 42.059 -0.021 0.000 0.927 206 L HN 0.307 nan 8.230 nan 0.000 0.447 207 L N -1.589 119.689 121.223 0.090 0.000 2.556 207 L HA -0.013 4.326 4.340 -0.000 0.000 0.226 207 L C 2.228 179.218 176.870 0.200 0.000 1.089 207 L CA 0.105 55.066 54.840 0.203 0.000 0.864 207 L CB -0.112 42.013 42.059 0.110 0.000 1.067 207 L HN 0.211 nan 8.230 nan 0.000 0.477 208 E N 1.569 121.821 120.200 0.087 0.000 2.114 208 E HA -0.256 4.094 4.350 -0.000 0.000 0.199 208 E C -0.615 175.993 176.600 0.014 0.000 1.008 208 E CA 1.773 58.200 56.400 0.046 0.000 0.810 208 E CB -0.571 29.138 29.700 0.014 0.000 0.739 208 E HN 0.284 nan 8.360 nan 0.000 0.456 209 P HA -0.179 nan 4.420 nan 0.000 0.217 209 P C 0.278 177.437 177.300 -0.235 0.000 1.151 209 P CA 1.374 64.350 63.100 -0.207 0.000 0.849 209 P CB -0.196 31.263 31.700 -0.402 0.000 0.787 210 Y N -2.008 118.289 120.300 -0.005 0.000 2.477 210 Y HA 0.116 4.666 4.550 -0.000 0.000 0.303 210 Y C 0.626 176.523 175.900 -0.005 0.000 1.202 210 Y CA -0.134 57.964 58.100 -0.004 0.000 1.282 210 Y CB -1.307 37.152 38.460 -0.001 0.000 1.071 210 Y HN -0.050 nan 8.280 nan 0.000 0.510 211 N N 1.303 120.056 118.700 0.089 0.000 2.608 211 N HA -0.223 4.517 4.740 -0.000 0.000 0.273 211 N C -1.002 174.535 175.510 0.045 0.000 1.133 211 N CA 0.490 53.570 53.050 0.048 0.000 0.726 211 N CB -1.209 37.295 38.487 0.029 0.000 0.890 211 N HN 0.538 nan 8.380 nan 0.000 0.548 212 I N -0.892 119.703 120.570 0.040 0.000 2.412 212 I HA 0.393 4.563 4.170 -0.000 0.000 0.296 212 I C 1.401 177.490 176.117 -0.048 0.000 0.987 212 I CA -0.513 60.788 61.300 0.001 0.000 1.180 212 I CB 1.725 39.740 38.000 0.025 0.000 1.340 212 I HN 0.423 nan 8.210 nan 0.000 0.455 213 Q N 3.227 122.940 119.800 -0.146 0.000 2.046 213 Q HA -0.068 4.272 4.340 -0.000 0.000 0.200 213 Q C -0.563 175.303 176.000 -0.223 0.000 0.975 213 Q CA 1.992 57.651 55.803 -0.240 0.000 0.836 213 Q CB 0.032 28.512 28.738 -0.430 0.000 0.896 213 Q HN 0.954 nan 8.270 nan 0.000 0.428 214 H N -3.882 115.125 119.070 -0.106 0.000 2.987 214 H HA 0.383 4.939 4.556 -0.000 0.000 0.316 214 H C -1.885 173.410 175.328 -0.055 0.000 1.380 214 H CA -1.465 54.530 56.048 -0.089 0.000 1.160 214 H CB 0.561 30.229 29.762 -0.156 0.000 1.865 214 H HN 0.100 nan 8.280 nan 0.000 0.521 215 C N 1.789 121.209 119.300 0.200 0.000 2.369 215 C HA 0.563 5.023 4.460 -0.000 0.000 0.322 215 C C -0.405 174.633 174.990 0.081 0.000 1.258 215 C CA -0.209 58.894 59.018 0.142 0.000 1.487 215 C CB -0.063 27.778 27.740 0.169 0.000 2.165 215 C HN 0.851 nan 8.230 nan 0.000 0.483 216 E N 2.548 122.767 120.200 0.031 0.000 2.259 216 E HA 0.264 4.614 4.350 -0.000 0.000 0.281 216 E C -0.216 176.352 176.600 -0.054 0.000 1.027 216 E CA 0.098 56.483 56.400 -0.027 0.000 0.838 216 E CB 0.807 30.478 29.700 -0.047 0.000 1.066 216 E HN 0.759 nan 8.360 nan 0.000 0.401 217 E N 2.905 123.088 120.200 -0.028 0.000 2.272 217 E HA -0.194 4.156 4.350 -0.000 0.000 0.160 217 E C -1.912 174.643 176.600 -0.076 0.000 1.627 217 E CA -0.004 56.378 56.400 -0.030 0.000 0.641 217 E CB -0.097 29.576 29.700 -0.046 0.000 1.060 217 E HN 0.331 nan 8.360 nan 0.000 0.324 218 P HA -0.070 nan 4.420 nan 0.000 0.220 218 P C 0.560 177.895 177.300 0.058 0.000 1.152 218 P CA 1.448 64.559 63.100 0.018 0.000 0.812 218 P CB 0.130 32.015 31.700 0.309 0.000 0.792 219 V N -4.303 115.661 119.914 0.083 0.000 3.126 219 V HA 0.604 4.724 4.120 -0.000 0.000 0.314 219 V C 0.242 176.372 176.094 0.061 0.000 1.138 219 V CA -1.438 60.919 62.300 0.095 0.000 1.034 219 V CB 1.052 32.953 31.823 0.130 0.000 1.075 219 V HN -0.013 nan 8.190 nan 0.000 0.442 220 S N 1.130 116.868 115.700 0.063 0.000 2.599 220 S HA -0.023 4.447 4.470 -0.000 0.000 0.303 220 S C 1.506 176.158 174.600 0.086 0.000 1.267 220 S CA 0.708 58.945 58.200 0.062 0.000 1.055 220 S CB 0.181 63.418 63.200 0.063 0.000 0.790 220 S HN 1.116 nan 8.310 nan 0.000 0.500 221 R N 3.841 124.390 120.500 0.082 0.000 2.193 221 R HA -0.080 4.260 4.340 -0.000 0.000 0.229 221 R C 1.000 177.409 176.300 0.182 0.000 1.110 221 R CA 1.386 57.553 56.100 0.111 0.000 0.988 221 R CB -0.584 29.755 30.300 0.066 0.000 0.871 221 R HN 0.556 nan 8.270 nan 0.000 0.458 222 N N 1.039 119.825 118.700 0.143 0.000 2.459 222 N HA -0.003 4.737 4.740 -0.000 0.000 0.181 222 N C 1.127 176.710 175.510 0.121 0.000 1.046 222 N CA 0.769 53.911 53.050 0.153 0.000 0.904 222 N CB 0.153 38.696 38.487 0.092 0.000 0.964 222 N HN 0.312 nan 8.380 nan 0.000 0.444 223 L N 1.307 122.589 121.223 0.099 0.000 2.791 223 L HA 0.122 4.462 4.340 -0.000 0.000 0.239 223 L C 1.259 178.137 176.870 0.014 0.000 1.203 223 L CA -0.290 54.563 54.840 0.022 0.000 1.002 223 L CB -0.435 41.647 42.059 0.039 0.000 1.295 223 L HN 0.151 nan 8.230 nan 0.000 0.504 224 Y N -0.922 119.404 120.300 0.043 0.000 2.384 224 Y HA -0.249 4.301 4.550 -0.000 0.000 0.289 224 Y C 2.420 178.350 175.900 0.050 0.000 1.152 224 Y CA 1.321 59.450 58.100 0.048 0.000 1.258 224 Y CB -1.339 37.150 38.460 0.048 0.000 0.979 224 Y HN 0.272 nan 8.280 nan 0.000 0.549 225 T N -2.098 112.104 114.554 -0.586 0.000 2.962 225 T HA 0.079 4.429 4.350 -0.000 0.000 0.270 225 T C 1.770 176.392 174.700 -0.130 0.000 1.088 225 T CA 0.728 62.585 62.100 -0.405 0.000 1.127 225 T CB -0.545 68.048 68.868 -0.458 0.000 0.883 225 T HN 0.504 nan 8.240 nan 0.000 0.493 226 A N 0.453 123.228 122.820 -0.076 0.000 2.251 226 A HA 0.489 4.809 4.320 -0.000 0.000 0.209 226 A C 2.127 179.729 177.584 0.030 0.000 1.187 226 A CA -0.091 51.938 52.037 -0.013 0.000 0.823 226 A CB -0.683 18.318 19.000 0.001 0.000 0.846 226 A HN 0.520 nan 8.150 nan 0.000 0.486 227 L N -0.252 121.004 121.223 0.055 0.000 2.027 227 L HA -0.089 4.251 4.340 -0.000 0.000 0.206 227 L C -0.504 176.409 176.870 0.071 0.000 1.074 227 L CA 1.378 56.271 54.840 0.088 0.000 0.745 227 L CB -1.236 40.903 42.059 0.135 0.000 0.898 227 L HN 0.212 nan 8.230 nan 0.000 0.433 228 P HA -0.231 nan 4.420 nan 0.000 0.216 228 P C 1.401 178.724 177.300 0.038 0.000 1.153 228 P CA 1.421 64.552 63.100 0.051 0.000 0.858 228 P CB -0.027 31.701 31.700 0.046 0.000 0.789 229 K N -0.118 120.300 120.400 0.030 0.000 2.063 229 K HA -0.160 4.159 4.320 -0.000 0.000 0.208 229 K C 1.987 178.604 176.600 0.029 0.000 1.048 229 K CA 1.512 57.813 56.287 0.024 0.000 0.928 229 K CB -0.571 31.939 32.500 0.016 0.000 0.713 229 K HN 0.084 nan 8.250 nan 0.000 0.442 230 I N 0.321 120.915 120.570 0.041 0.000 2.315 230 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 230 I C 2.711 178.856 176.117 0.047 0.000 1.117 230 I CA 0.812 62.141 61.300 0.048 0.000 1.404 230 I CB -0.278 37.765 38.000 0.072 0.000 1.071 230 I HN 0.229 nan 8.210 nan 0.000 0.419 231 R N 1.098 121.627 120.500 0.049 0.000 2.096 231 R HA -0.210 4.129 4.340 -0.000 0.000 0.235 231 R C 2.147 178.467 176.300 0.032 0.000 1.127 231 R CA 1.664 57.791 56.100 0.044 0.000 0.968 231 R CB -0.055 30.271 30.300 0.044 0.000 0.861 231 R HN 0.450 nan 8.270 nan 0.000 0.440 232 Q N -1.024 118.793 119.800 0.027 0.000 2.269 232 Q HA 0.045 4.385 4.340 -0.000 0.000 0.201 232 Q C 1.672 177.681 176.000 0.015 0.000 0.946 232 Q CA 1.046 56.860 55.803 0.020 0.000 0.877 232 Q CB 0.343 29.091 28.738 0.017 0.000 0.963 232 Q HN 0.371 nan 8.270 nan 0.000 0.472 233 A N -0.565 122.264 122.820 0.016 0.000 2.218 233 A HA 0.090 4.410 4.320 -0.000 0.000 0.209 233 A C 0.452 178.040 177.584 0.008 0.000 1.168 233 A CA 0.036 52.078 52.037 0.008 0.000 0.804 233 A CB 0.284 19.287 19.000 0.005 0.000 0.834 233 A HN 0.311 nan 8.150 nan 0.000 0.482 234 C N -1.639 117.670 119.300 0.016 0.000 2.498 234 C HA 0.591 5.051 4.460 -0.000 0.000 0.316 234 C C 1.431 176.435 174.990 0.023 0.000 1.209 234 C CA -0.745 58.284 59.018 0.019 0.000 1.518 234 C CB 1.631 29.389 27.740 0.030 0.000 2.147 234 C HN 0.625 nan 8.230 nan 0.000 0.483 235 R N 1.355 121.868 120.500 0.020 0.000 2.075 235 R HA 0.241 4.581 4.340 -0.000 0.000 0.226 235 R C 0.512 176.831 176.300 0.031 0.000 1.114 235 R CA 0.859 56.972 56.100 0.021 0.000 0.972 235 R CB -0.303 30.005 30.300 0.014 0.000 0.869 235 R HN 0.779 nan 8.270 nan 0.000 0.437 236 I N 3.312 123.906 120.570 0.040 0.000 2.741 236 I HA -0.019 4.151 4.170 -0.000 0.000 0.288 236 I C -1.908 174.247 176.117 0.064 0.000 1.192 236 I CA -1.379 59.953 61.300 0.054 0.000 1.426 236 I CB 0.391 38.432 38.000 0.069 0.000 1.367 236 I HN 0.080 nan 8.210 nan 0.000 0.563 237 P HA 0.225 nan 4.420 nan 0.000 0.275 237 P C -0.684 176.663 177.300 0.078 0.000 1.228 237 P CA -0.263 62.877 63.100 0.067 0.000 0.786 237 P CB 0.595 32.338 31.700 0.072 0.000 0.927 238 I N -0.598 120.004 120.570 0.053 0.000 2.441 238 I HA 0.638 4.808 4.170 -0.000 0.000 0.295 238 I C -0.468 175.650 176.117 0.002 0.000 0.994 238 I CA -1.196 60.135 61.300 0.052 0.000 1.144 238 I CB 1.841 39.887 38.000 0.077 0.000 1.314 238 I HN 0.210 nan 8.210 nan 0.000 0.445 239 M N 5.958 125.539 119.600 -0.032 0.000 2.181 239 M HA 0.678 5.158 4.480 -0.000 0.000 0.323 239 M C -0.579 175.725 176.300 0.006 0.000 1.004 239 M CA -0.489 54.764 55.300 -0.077 0.000 0.941 239 M CB 1.515 33.943 32.600 -0.287 0.000 1.579 239 M HN 0.916 nan 8.290 nan 0.000 0.427 240 A N 3.829 126.707 122.820 0.097 0.000 2.454 240 A HA 0.235 4.555 4.320 -0.000 0.000 0.260 240 A C -0.127 177.484 177.584 0.045 0.000 1.106 240 A CA -0.208 51.891 52.037 0.104 0.000 0.780 240 A CB 0.203 19.317 19.000 0.189 0.000 1.044 240 A HN 0.978 nan 8.150 nan 0.000 0.498 241 D N 1.285 121.680 120.400 -0.008 0.000 2.949 241 D HA 0.014 4.654 4.640 -0.000 0.000 0.247 241 D C 1.381 177.651 176.300 -0.050 0.000 1.552 241 D CA 0.497 54.469 54.000 -0.047 0.000 1.231 241 D CB -0.091 40.665 40.800 -0.073 0.000 0.990 241 D HN 0.510 nan 8.370 nan 0.000 0.270 242 E N 0.251 120.429 120.200 -0.037 0.000 2.171 242 E HA -0.075 4.275 4.350 -0.000 0.000 0.197 242 E C 2.009 178.590 176.600 -0.032 0.000 0.997 242 E CA 1.093 57.479 56.400 -0.024 0.000 0.810 242 E CB -0.111 29.585 29.700 -0.007 0.000 0.738 242 E HN 0.042 nan 8.360 nan 0.000 0.467 243 S N -0.818 114.866 115.700 -0.026 0.000 2.515 243 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 243 S C 0.611 175.138 174.600 -0.123 0.000 0.987 243 S CA 0.281 58.453 58.200 -0.046 0.000 0.936 243 S CB 0.029 63.243 63.200 0.023 0.000 0.766 243 S HN 0.341 nan 8.310 nan 0.000 0.528 244 C N 0.989 120.207 119.300 -0.137 0.000 2.409 244 C HA 0.554 5.014 4.460 -0.000 0.000 0.297 244 C C 1.303 176.177 174.990 -0.193 0.000 1.083 244 C CA -0.958 57.909 59.018 -0.251 0.000 1.515 244 C CB -1.517 25.952 27.740 -0.452 0.000 1.869 244 C HN 0.583 nan 8.230 nan 0.000 0.413 245 C N 3.340 122.556 119.300 -0.141 0.000 2.598 245 C HA 0.263 4.723 4.460 -0.000 0.000 0.291 245 C C 1.183 176.129 174.990 -0.074 0.000 1.437 245 C CA 0.414 59.387 59.018 -0.075 0.000 1.864 245 C CB -0.911 26.808 27.740 -0.034 0.000 2.068 245 C HN 0.960 nan 8.230 nan 0.000 0.618 246 N N 0.455 119.119 118.700 -0.059 0.000 2.813 246 N HA 0.251 4.991 4.740 -0.000 0.000 0.320 246 N C 0.661 176.112 175.510 -0.098 0.000 1.315 246 N CA 0.291 53.319 53.050 -0.037 0.000 0.871 246 N CB 0.099 38.624 38.487 0.062 0.000 1.241 246 N HN 0.207 nan 8.380 nan 0.000 0.602 247 S N -1.086 114.532 115.700 -0.137 0.000 2.383 247 S HA -0.099 4.371 4.470 -0.000 0.000 0.227 247 S C 1.469 175.920 174.600 -0.248 0.000 1.026 247 S CA 0.585 58.642 58.200 -0.238 0.000 0.981 247 S CB -0.968 62.037 63.200 -0.325 0.000 0.818 247 S HN 0.455 nan 8.310 nan 0.000 0.472 248 F N 2.873 122.793 119.950 -0.050 0.000 2.126 248 F HA -0.040 4.487 4.527 -0.000 0.000 0.299 248 F C 2.463 178.217 175.800 -0.076 0.000 1.096 248 F CA 1.355 59.330 58.000 -0.042 0.000 1.255 248 F CB -0.777 38.208 39.000 -0.024 0.000 0.997 248 F HN 0.161 nan 8.300 nan 0.000 0.479 249 D N 0.319 120.755 120.400 0.060 0.000 2.123 249 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 249 D C 2.361 178.581 176.300 -0.134 0.000 0.992 249 D CA 1.544 55.487 54.000 -0.094 0.000 0.833 249 D CB -0.700 40.010 40.800 -0.150 0.000 0.954 249 D HN 0.265 nan 8.370 nan 0.000 0.455 250 A N 1.007 123.715 122.820 -0.187 0.000 1.858 250 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 250 A C 2.161 179.774 177.584 0.049 0.000 1.190 250 A CA 1.988 53.898 52.037 -0.212 0.000 0.617 250 A CB -0.780 18.055 19.000 -0.275 0.000 0.827 250 A HN 0.281 nan 8.150 nan 0.000 0.443 251 E N -0.558 119.654 120.200 0.021 0.000 2.070 251 E HA -0.278 4.072 4.350 -0.000 0.000 0.197 251 E C 2.298 178.951 176.600 0.089 0.000 1.004 251 E CA 1.576 58.011 56.400 0.059 0.000 0.805 251 E CB -0.148 29.570 29.700 0.030 0.000 0.744 251 E HN 0.557 nan 8.360 nan 0.000 0.451 252 R N -0.055 120.492 120.500 0.078 0.000 2.081 252 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 252 R C 2.547 178.922 176.300 0.126 0.000 1.131 252 R CA 1.325 57.482 56.100 0.095 0.000 0.960 252 R CB -0.175 30.157 30.300 0.053 0.000 0.856 252 R HN 0.260 nan 8.270 nan 0.000 0.436 253 L N 0.152 121.444 121.223 0.114 0.000 2.093 253 L HA -0.180 4.159 4.340 -0.000 0.000 0.208 253 L C 2.316 179.299 176.870 0.189 0.000 1.085 253 L CA 1.150 56.099 54.840 0.182 0.000 0.755 253 L CB -0.287 41.907 42.059 0.226 0.000 0.904 253 L HN 0.258 nan 8.230 nan 0.000 0.435 254 I N -0.593 120.091 120.570 0.191 0.000 2.179 254 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 254 I C 2.642 178.817 176.117 0.098 0.000 1.088 254 I CA 1.236 62.614 61.300 0.131 0.000 1.357 254 I CB -0.218 37.859 38.000 0.128 0.000 1.051 254 I HN 0.319 nan 8.210 nan 0.000 0.409 255 Q N 1.073 120.935 119.800 0.102 0.000 2.197 255 Q HA -0.193 4.147 4.340 -0.000 0.000 0.207 255 Q C 1.810 177.861 176.000 0.086 0.000 0.984 255 Q CA 1.614 57.470 55.803 0.087 0.000 0.869 255 Q CB -0.058 28.736 28.738 0.092 0.000 0.906 255 Q HN 0.769 nan 8.270 nan 0.000 0.426 256 I N -3.346 117.287 120.570 0.105 0.000 3.974 256 I HA 0.224 4.394 4.170 -0.000 0.000 0.334 256 I C -0.649 175.518 176.117 0.084 0.000 1.437 256 I CA -0.382 60.975 61.300 0.094 0.000 1.113 256 I CB 0.134 38.202 38.000 0.115 0.000 1.063 256 I HN 0.040 nan 8.210 nan 0.000 0.400 257 Q N 1.299 121.147 119.800 0.080 0.000 2.443 257 Q HA -0.243 4.097 4.340 -0.000 0.000 0.337 257 Q C 1.250 177.293 176.000 0.071 0.000 1.401 257 Q CA 0.435 56.276 55.803 0.062 0.000 0.943 257 Q CB -0.938 27.826 28.738 0.043 0.000 1.177 257 Q HN 0.820 nan 8.270 nan 0.000 0.394 258 A N -0.809 122.072 122.820 0.103 0.000 2.021 258 A HA 0.155 4.475 4.320 -0.000 0.000 0.216 258 A C 0.913 178.555 177.584 0.098 0.000 1.163 258 A CA 1.244 53.354 52.037 0.121 0.000 0.676 258 A CB 0.270 19.383 19.000 0.188 0.000 0.818 258 A HN 0.938 nan 8.150 nan 0.000 0.453 259 C N -3.899 115.444 119.300 0.071 0.000 3.318 259 C HA 0.631 5.091 4.460 -0.000 0.000 0.322 259 C C 0.223 175.193 174.990 -0.033 0.000 1.398 259 C CA -0.513 58.529 59.018 0.040 0.000 1.339 259 C CB 0.860 28.649 27.740 0.082 0.000 1.668 259 C HN 0.330 nan 8.230 nan 0.000 0.462 260 D N 0.876 121.249 120.400 -0.044 0.000 2.240 260 D HA 0.102 4.742 4.640 -0.000 0.000 0.206 260 D C 0.808 177.018 176.300 -0.150 0.000 0.963 260 D CA 1.502 55.461 54.000 -0.069 0.000 0.863 260 D CB 0.464 41.252 40.800 -0.019 0.000 0.973 260 D HN 0.872 nan 8.370 nan 0.000 0.501 261 S N -0.598 114.994 115.700 -0.179 0.000 2.596 261 S HA 0.566 5.036 4.470 -0.000 0.000 0.270 261 S C -1.042 173.467 174.600 -0.152 0.000 1.155 261 S CA -0.951 57.105 58.200 -0.241 0.000 0.827 261 S CB 1.631 64.747 63.200 -0.141 0.000 1.130 261 S HN -0.158 nan 8.310 nan 0.000 0.467 262 F N 1.668 121.579 119.950 -0.066 0.000 2.458 262 F HA 0.585 5.112 4.527 -0.000 0.000 0.330 262 F C 0.549 176.295 175.800 -0.090 0.000 1.082 262 F CA -1.585 56.374 58.000 -0.069 0.000 0.995 262 F CB 1.279 40.252 39.000 -0.045 0.000 1.170 262 F HN 0.667 nan 8.300 nan 0.000 0.478 263 N N 2.925 121.697 118.700 0.120 0.000 2.501 263 N HA 0.229 4.968 4.740 -0.000 0.000 0.245 263 N C -1.502 174.011 175.510 0.005 0.000 0.974 263 N CA -0.404 52.657 53.050 0.018 0.000 0.941 263 N CB 0.742 39.200 38.487 -0.047 0.000 1.122 263 N HN 0.560 nan 8.380 nan 0.000 0.507 264 L N 3.669 124.911 121.223 0.032 0.000 2.290 264 L HA 0.451 4.791 4.340 -0.000 0.000 0.284 264 L C -0.540 176.346 176.870 0.028 0.000 1.078 264 L CA 0.139 54.991 54.840 0.020 0.000 0.815 264 L CB 0.308 42.397 42.059 0.049 0.000 1.162 264 L HN 0.360 nan 8.230 nan 0.000 0.435 265 K N 5.470 125.880 120.400 0.016 0.000 2.443 265 K HA 0.335 4.655 4.320 -0.000 0.000 0.252 265 K C 0.533 177.176 176.600 0.071 0.000 0.933 265 K CA -0.726 55.582 56.287 0.036 0.000 0.792 265 K CB 2.164 34.673 32.500 0.014 0.000 1.185 265 K HN 0.583 nan 8.250 nan 0.000 0.425 266 L N 0.814 122.069 121.223 0.054 0.000 2.083 266 L HA -0.228 4.111 4.340 -0.000 0.000 0.209 266 L C 2.165 179.092 176.870 0.094 0.000 1.083 266 L CA 1.628 56.499 54.840 0.052 0.000 0.752 266 L CB -0.569 41.499 42.059 0.014 0.000 0.899 266 L HN 0.729 nan 8.230 nan 0.000 0.433 267 S N -0.181 115.616 115.700 0.162 0.000 2.382 267 S HA -0.188 4.281 4.470 -0.000 0.000 0.228 267 S C 1.863 176.598 174.600 0.225 0.000 1.027 267 S CA 0.955 59.271 58.200 0.194 0.000 0.991 267 S CB -0.280 63.092 63.200 0.287 0.000 0.823 267 S HN 0.429 nan 8.310 nan 0.000 0.469 268 K N 1.677 122.222 120.400 0.242 0.000 2.103 268 K HA 0.033 4.353 4.320 -0.000 0.000 0.204 268 K C 2.142 178.787 176.600 0.074 0.000 1.052 268 K CA 1.352 57.732 56.287 0.155 0.000 0.945 268 K CB -0.231 32.334 32.500 0.109 0.000 0.722 268 K HN 0.592 nan 8.250 nan 0.000 0.443 269 S N -0.000 115.735 115.700 0.059 0.000 2.631 269 S HA 0.315 4.785 4.470 -0.000 0.000 0.217 269 S C 0.878 175.504 174.600 0.043 0.000 0.958 269 S CA 0.188 58.406 58.200 0.030 0.000 0.920 269 S CB 0.391 63.597 63.200 0.009 0.000 0.776 269 S HN 0.287 nan 8.310 nan 0.000 0.517 270 A N -0.420 122.435 122.820 0.057 0.000 2.860 270 A HA 0.255 4.575 4.320 -0.000 0.000 0.267 270 A C 1.201 178.833 177.584 0.080 0.000 1.421 270 A CA 0.668 52.740 52.037 0.058 0.000 0.831 270 A CB -1.877 17.146 19.000 0.038 0.000 1.041 270 A HN 2.294 nan 8.150 nan 0.000 0.623 271 G N -2.433 106.414 108.800 0.079 0.000 2.316 271 G HA2 0.228 4.188 3.960 -0.000 0.000 0.349 271 G HA3 0.228 4.188 3.960 -0.000 0.000 0.349 271 G C 0.403 175.337 174.900 0.057 0.000 1.274 271 G CA -0.181 44.975 45.100 0.093 0.000 1.018 271 G HN 0.852 nan 8.290 nan 0.000 0.486 272 I N 0.759 121.352 120.570 0.038 0.000 2.333 272 I HA -0.060 4.110 4.170 -0.000 0.000 0.246 272 I C 3.071 179.171 176.117 -0.029 0.000 1.106 272 I CA 1.938 63.169 61.300 -0.115 0.000 1.411 272 I CB -0.566 37.107 38.000 -0.543 0.000 1.082 272 I HN 0.672 nan 8.210 nan 0.000 0.420 273 T N 0.629 115.279 114.554 0.161 0.000 2.620 273 T HA -0.297 4.052 4.350 -0.000 0.000 0.267 273 T C 1.674 176.418 174.700 0.073 0.000 1.044 273 T CA 2.370 64.584 62.100 0.190 0.000 1.161 273 T CB -0.517 68.483 68.868 0.219 0.000 0.862 273 T HN 0.287 nan 8.240 nan 0.000 0.438 274 N N 0.567 119.297 118.700 0.051 0.000 2.416 274 N HA 0.161 4.901 4.740 -0.000 0.000 0.177 274 N C 1.835 177.335 175.510 -0.015 0.000 1.036 274 N CA 0.774 53.828 53.050 0.006 0.000 0.901 274 N CB -0.292 38.200 38.487 0.007 0.000 0.976 274 N HN 0.372 nan 8.380 nan 0.000 0.444 275 A N 0.517 123.333 122.820 -0.006 0.000 1.933 275 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 275 A C 2.083 179.658 177.584 -0.014 0.000 1.175 275 A CA 0.914 52.943 52.037 -0.014 0.000 0.628 275 A CB -0.713 18.282 19.000 -0.008 0.000 0.814 275 A HN 0.340 nan 8.150 nan 0.000 0.444 276 L N -0.361 120.851 121.223 -0.017 0.000 2.012 276 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 276 L C 2.422 179.282 176.870 -0.016 0.000 1.073 276 L CA 1.413 56.245 54.840 -0.014 0.000 0.748 276 L CB -0.785 41.268 42.059 -0.010 0.000 0.891 276 L HN 0.384 nan 8.230 nan 0.000 0.431 277 N N 0.503 119.186 118.700 -0.029 0.000 2.069 277 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 277 N C 1.902 177.385 175.510 -0.045 0.000 1.031 277 N CA 1.488 54.508 53.050 -0.050 0.000 0.852 277 N CB -0.295 38.139 38.487 -0.088 0.000 1.018 277 N HN 0.319 nan 8.380 nan 0.000 0.423 278 I N 0.955 121.496 120.570 -0.048 0.000 2.151 278 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 278 I C 2.082 178.227 176.117 0.045 0.000 1.080 278 I CA 1.001 62.283 61.300 -0.029 0.000 1.339 278 I CB -0.287 37.668 38.000 -0.076 0.000 1.039 278 I HN 0.065 nan 8.210 nan 0.000 0.409 279 I N 0.480 121.068 120.570 0.031 0.000 2.163 279 I HA -0.326 3.843 4.170 -0.000 0.000 0.243 279 I C 2.793 178.923 176.117 0.021 0.000 1.085 279 I CA 1.432 62.756 61.300 0.041 0.000 1.347 279 I CB -0.353 37.662 38.000 0.025 0.000 1.044 279 I HN 0.182 nan 8.210 nan 0.000 0.408 280 R N 1.439 121.939 120.500 0.001 0.000 2.096 280 R HA -0.190 4.150 4.340 -0.000 0.000 0.240 280 R C 2.158 178.447 176.300 -0.017 0.000 1.139 280 R CA 1.766 57.856 56.100 -0.016 0.000 0.952 280 R CB -0.610 29.677 30.300 -0.023 0.000 0.854 280 R HN 0.296 nan 8.270 nan 0.000 0.436 281 L N -0.064 121.162 121.223 0.006 0.000 2.046 281 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 281 L C 2.668 179.556 176.870 0.031 0.000 1.077 281 L CA 1.399 56.254 54.840 0.025 0.000 0.747 281 L CB -0.719 41.376 42.059 0.060 0.000 0.896 281 L HN 0.408 nan 8.230 nan 0.000 0.432 282 A N -0.285 122.579 122.820 0.074 0.000 1.972 282 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 282 A C 2.152 179.685 177.584 -0.084 0.000 1.169 282 A CA 1.577 53.617 52.037 0.004 0.000 0.635 282 A CB -0.381 18.658 19.000 0.066 0.000 0.810 282 A HN 0.448 nan 8.150 nan 0.000 0.446 283 E N -0.375 119.778 120.200 -0.078 0.000 2.017 283 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 283 E C 2.189 178.623 176.600 -0.277 0.000 0.997 283 E CA 1.494 57.809 56.400 -0.141 0.000 0.804 283 E CB -0.228 29.417 29.700 -0.092 0.000 0.757 283 E HN 0.717 nan 8.360 nan 0.000 0.448 284 Q N -0.594 119.086 119.800 -0.200 0.000 2.368 284 Q HA -0.090 4.250 4.340 -0.000 0.000 0.210 284 Q C 1.082 176.924 176.000 -0.264 0.000 0.982 284 Q CA 1.010 56.680 55.803 -0.221 0.000 0.884 284 Q CB 0.158 28.837 28.738 -0.097 0.000 0.933 284 Q HN 0.157 nan 8.270 nan 0.000 0.460 285 A N -0.551 122.136 122.820 -0.221 0.000 2.564 285 A HA 0.098 4.418 4.320 -0.000 0.000 0.279 285 A C -0.660 176.896 177.584 -0.046 0.000 1.232 285 A CA -0.481 51.498 52.037 -0.097 0.000 0.950 285 A CB -0.009 18.962 19.000 -0.048 0.000 1.138 285 A HN 0.387 nan 8.150 nan 0.000 0.526 286 H N -0.958 118.084 119.070 -0.047 0.000 2.527 286 H HA -0.170 4.386 4.556 -0.000 0.000 0.321 286 H C -0.181 175.100 175.328 -0.078 0.000 1.092 286 H CA 1.285 57.302 56.048 -0.051 0.000 1.118 286 H CB -1.328 28.412 29.762 -0.037 0.000 1.536 286 H HN 0.578 nan 8.280 nan 0.000 0.407 287 M N 2.174 121.734 119.600 -0.065 0.000 2.167 287 M HA 0.265 4.745 4.480 -0.000 0.000 0.333 287 M C -2.104 174.122 176.300 -0.122 0.000 1.030 287 M CA -1.583 53.632 55.300 -0.142 0.000 0.963 287 M CB 2.109 34.511 32.600 -0.332 0.000 1.589 287 M HN -0.103 nan 8.290 nan 0.000 0.431 288 P HA 0.121 nan 4.420 nan 0.000 0.268 288 P C -1.097 176.179 177.300 -0.040 0.000 1.205 288 P CA -0.205 62.863 63.100 -0.054 0.000 0.771 288 P CB 0.798 32.522 31.700 0.041 0.000 0.858 289 V N 3.582 123.470 119.914 -0.043 0.000 2.604 289 V HA 0.338 4.457 4.120 -0.000 0.000 0.305 289 V C 0.224 176.312 176.094 -0.010 0.000 1.043 289 V CA -0.552 61.755 62.300 0.011 0.000 0.888 289 V CB 1.711 33.555 31.823 0.035 0.000 0.995 289 V HN 0.559 nan 8.190 nan 0.000 0.429 290 Q N 3.045 122.865 119.800 0.033 0.000 2.307 290 Q HA 0.614 4.954 4.340 -0.000 0.000 0.262 290 Q C -1.555 174.433 176.000 -0.019 0.000 0.961 290 Q CA -0.472 55.322 55.803 -0.015 0.000 0.882 290 Q CB 2.034 30.784 28.738 0.020 0.000 1.264 290 Q HN 0.581 nan 8.270 nan 0.000 0.446 291 V N 3.888 123.776 119.914 -0.042 0.000 2.465 291 V HA 0.662 4.781 4.120 -0.000 0.000 0.279 291 V C 0.616 176.864 176.094 0.257 0.000 1.045 291 V CA 0.211 62.602 62.300 0.152 0.000 0.938 291 V CB 1.011 33.035 31.823 0.334 0.000 0.986 291 V HN 0.951 nan 8.190 nan 0.000 0.467 292 G N 2.418 111.380 108.800 0.271 0.000 3.195 292 G HA2 0.916 4.876 3.960 -0.000 0.000 0.217 292 G HA3 0.916 4.876 3.960 -0.000 0.000 0.217 292 G C -0.246 174.783 174.900 0.215 0.000 1.166 292 G CA -0.133 45.154 45.100 0.313 0.000 0.812 292 G HN 1.202 nan 8.290 nan 0.000 0.617 293 G N -2.229 106.573 108.800 0.003 0.000 2.335 293 G HA2 0.486 4.446 3.960 -0.000 0.000 0.291 293 G HA3 0.486 4.446 3.960 -0.000 0.000 0.291 293 G C -1.044 173.616 174.900 -0.400 0.000 1.261 293 G CA -0.393 44.563 45.100 -0.240 0.000 0.871 293 G HN 0.447 nan 8.290 nan 0.000 0.491 294 F N -1.426 118.546 119.950 0.037 0.000 2.457 294 F HA 0.606 5.133 4.527 -0.000 0.000 0.173 294 F C 1.306 177.248 175.800 0.236 0.000 1.412 294 F CA -0.368 57.679 58.000 0.078 0.000 1.177 294 F CB -0.027 39.042 39.000 0.115 0.000 1.863 294 F HN 0.191 nan 8.300 nan 0.000 0.272 295 L N 0.902 122.452 121.223 0.545 0.000 2.928 295 L HA 0.299 4.639 4.340 -0.000 0.000 0.246 295 L C -0.564 176.607 176.870 0.501 0.000 1.239 295 L CA -0.110 54.994 54.840 0.439 0.000 1.035 295 L CB -1.275 40.973 42.059 0.316 0.000 1.360 295 L HN 0.163 nan 8.230 nan 0.000 0.529 296 E N -0.349 120.097 120.200 0.410 0.000 2.437 296 E HA 0.131 4.481 4.350 -0.000 0.000 0.263 296 E C 0.926 177.789 176.600 0.440 0.000 1.030 296 E CA 0.273 56.855 56.400 0.303 0.000 0.934 296 E CB 0.448 30.115 29.700 -0.056 0.000 0.943 296 E HN 0.352 nan 8.360 nan 0.000 0.444 297 S N 2.311 118.214 115.700 0.338 0.000 2.633 297 S HA 0.124 4.594 4.470 -0.000 0.000 0.257 297 S C 1.012 175.637 174.600 0.041 0.000 1.265 297 S CA -0.406 57.815 58.200 0.035 0.000 0.980 297 S CB 0.709 64.014 63.200 0.174 0.000 1.017 297 S HN 0.546 nan 8.310 nan 0.000 0.577 298 R N -0.584 119.850 120.500 -0.110 0.000 2.200 298 R HA -0.025 4.315 4.340 -0.000 0.000 0.234 298 R C 2.118 178.400 176.300 -0.031 0.000 1.127 298 R CA 1.071 57.158 56.100 -0.021 0.000 0.989 298 R CB -0.776 29.492 30.300 -0.053 0.000 0.869 298 R HN 0.683 nan 8.270 nan 0.000 0.459 299 L N -0.237 120.931 121.223 -0.092 0.000 2.027 299 L HA -0.049 4.291 4.340 -0.000 0.000 0.206 299 L C 2.256 179.100 176.870 -0.043 0.000 1.074 299 L CA 1.828 56.583 54.840 -0.141 0.000 0.745 299 L CB -0.614 41.262 42.059 -0.306 0.000 0.898 299 L HN 0.177 nan 8.230 nan 0.000 0.433 300 G N -0.735 108.063 108.800 -0.002 0.000 2.440 300 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 300 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 300 G C 1.309 176.090 174.900 -0.197 0.000 1.154 300 G CA 0.911 45.964 45.100 -0.078 0.000 0.767 300 G HN 0.391 nan 8.290 nan 0.000 0.552 301 F N 1.196 121.054 119.950 -0.154 0.000 2.407 301 F HA 0.058 4.584 4.527 -0.000 0.000 0.299 301 F C 2.964 178.524 175.800 -0.399 0.000 1.097 301 F CA 1.292 59.078 58.000 -0.357 0.000 1.422 301 F CB -0.257 38.520 39.000 -0.373 0.000 1.067 301 F HN 0.026 nan 8.300 nan 0.000 0.539 302 T N -0.353 114.162 114.554 -0.065 0.000 2.788 302 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 302 T C 2.326 177.058 174.700 0.054 0.000 1.044 302 T CA 1.233 63.300 62.100 -0.054 0.000 1.139 302 T CB -0.461 68.400 68.868 -0.012 0.000 0.867 302 T HN 0.297 nan 8.240 nan 0.000 0.454 303 A N 1.468 124.308 122.820 0.033 0.000 1.877 303 A HA 0.143 4.463 4.320 -0.000 0.000 0.216 303 A C 2.656 180.255 177.584 0.025 0.000 1.186 303 A CA 1.844 53.919 52.037 0.064 0.000 0.620 303 A CB -1.153 17.848 19.000 0.001 0.000 0.822 303 A HN 0.498 nan 8.150 nan 0.000 0.443 304 A N -0.070 122.684 122.820 -0.111 0.000 1.883 304 A HA 0.094 4.414 4.320 -0.000 0.000 0.217 304 A C 2.516 180.114 177.584 0.022 0.000 1.186 304 A CA 2.334 54.313 52.037 -0.096 0.000 0.624 304 A CB -1.078 17.743 19.000 -0.298 0.000 0.822 304 A HN 1.120 nan 8.150 nan 0.000 0.444 305 A N -1.411 121.325 122.820 -0.140 0.000 1.933 305 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 305 A C 2.059 179.654 177.584 0.018 0.000 1.175 305 A CA 1.567 53.614 52.037 0.017 0.000 0.628 305 A CB -0.909 18.005 19.000 -0.142 0.000 0.814 305 A HN 0.680 nan 8.150 nan 0.000 0.444 306 H N -0.750 118.349 119.070 0.048 0.000 2.321 306 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 306 H C 2.326 177.724 175.328 0.117 0.000 1.087 306 H CA 1.891 58.006 56.048 0.112 0.000 1.319 306 H CB -0.396 29.440 29.762 0.124 0.000 1.379 306 H HN 0.288 nan 8.280 nan 0.000 0.501 307 V N 1.209 121.250 119.914 0.212 0.000 2.407 307 V HA -0.231 3.888 4.120 -0.000 0.000 0.248 307 V C 2.785 178.973 176.094 0.156 0.000 1.055 307 V CA 1.358 63.740 62.300 0.138 0.000 1.049 307 V CB -0.972 30.898 31.823 0.079 0.000 0.662 307 V HN 0.462 nan 8.190 nan 0.000 0.455 308 A N -0.437 122.510 122.820 0.212 0.000 2.024 308 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 308 A C 2.021 179.716 177.584 0.185 0.000 1.164 308 A CA 1.563 53.761 52.037 0.267 0.000 0.643 308 A CB -0.484 18.788 19.000 0.453 0.000 0.806 308 A HN 0.557 nan 8.150 nan 0.000 0.451 309 L N -0.774 120.520 121.223 0.119 0.000 2.591 309 L HA 0.056 4.396 4.340 -0.000 0.000 0.228 309 L C 1.798 178.726 176.870 0.096 0.000 1.133 309 L CA -0.156 54.721 54.840 0.062 0.000 0.880 309 L CB 0.167 42.197 42.059 -0.048 0.000 1.033 309 L HN 0.201 nan 8.230 nan 0.000 0.450 310 V N -1.459 118.519 119.914 0.106 0.000 2.871 310 V HA -0.019 4.100 4.120 -0.000 0.000 0.256 310 V C 0.952 177.080 176.094 0.056 0.000 1.082 310 V CA 0.866 63.219 62.300 0.087 0.000 1.105 310 V CB 0.467 32.333 31.823 0.071 0.000 0.713 310 V HN 0.445 nan 8.190 nan 0.000 0.473 311 S N -1.678 114.051 115.700 0.050 0.000 2.537 311 S HA 0.384 4.854 4.470 -0.000 0.000 0.270 311 S C 0.083 174.694 174.600 0.019 0.000 1.142 311 S CA -0.692 57.524 58.200 0.027 0.000 0.870 311 S CB 1.914 65.124 63.200 0.015 0.000 1.112 311 S HN 0.088 nan 8.310 nan 0.000 0.466 312 K N 1.540 121.944 120.400 0.006 0.000 2.439 312 K HA 0.078 4.398 4.320 -0.000 0.000 0.197 312 K C 1.782 178.364 176.600 -0.029 0.000 1.041 312 K CA 1.252 57.536 56.287 -0.004 0.000 0.970 312 K CB -0.252 32.246 32.500 -0.003 0.000 0.773 312 K HN 0.631 nan 8.250 nan 0.000 0.479 313 T N -0.028 114.507 114.554 -0.031 0.000 2.995 313 T HA 0.081 4.430 4.350 -0.000 0.000 0.269 313 T C 0.447 175.094 174.700 -0.089 0.000 1.091 313 T CA 0.278 62.346 62.100 -0.053 0.000 1.128 313 T CB -0.062 68.779 68.868 -0.044 0.000 0.891 313 T HN 0.051 nan 8.240 nan 0.000 0.492 314 I N 1.745 122.273 120.570 -0.070 0.000 2.471 314 I HA 0.157 4.327 4.170 -0.000 0.000 0.286 314 I C 1.121 177.104 176.117 -0.223 0.000 1.079 314 I CA -0.437 60.791 61.300 -0.121 0.000 1.398 314 I CB 0.914 38.901 38.000 -0.023 0.000 1.403 314 I HN 0.409 nan 8.210 nan 0.000 0.530 315 C N 3.210 122.214 119.300 -0.493 0.000 4.150 315 C HA 0.347 4.807 4.460 -0.000 0.000 0.330 315 C C -0.346 174.074 174.990 -0.950 0.000 1.905 315 C CA -0.622 58.032 59.018 -0.607 0.000 1.724 315 C CB -1.253 26.151 27.740 -0.559 0.000 3.096 315 C HN 0.565 nan 8.230 nan 0.000 0.601 316 Y N 0.257 120.081 120.300 -0.792 0.000 2.524 316 Y HA 0.741 5.290 4.550 -0.000 0.000 0.344 316 Y C -0.601 174.649 175.900 -1.083 0.000 1.012 316 Y CA -1.157 56.547 58.100 -0.660 0.000 1.068 316 Y CB 1.063 39.405 38.460 -0.197 0.000 1.249 316 Y HN 0.191 nan 8.280 nan 0.000 0.468 317 Y N 0.223 120.484 120.300 -0.064 0.000 2.396 317 Y HA 0.370 4.920 4.550 -0.000 0.000 0.332 317 Y C -1.025 174.647 175.900 -0.379 0.000 1.034 317 Y CA -1.379 56.445 58.100 -0.460 0.000 1.057 317 Y CB 1.977 40.009 38.460 -0.714 0.000 1.220 317 Y HN 0.488 nan 8.280 nan 0.000 0.440 318 D N 2.750 123.005 120.400 -0.242 0.000 2.434 318 D HA 0.357 4.997 4.640 -0.000 0.000 0.275 318 D C -1.302 175.151 176.300 0.255 0.000 1.172 318 D CA -0.233 53.762 54.000 -0.009 0.000 0.916 318 D CB 0.110 40.940 40.800 0.049 0.000 1.041 318 D HN 0.298 nan 8.370 nan 0.000 0.501 319 F N 1.821 121.745 119.950 -0.043 0.000 2.879 319 F HA 0.195 4.722 4.527 -0.000 0.000 0.354 319 F C 1.108 176.601 175.800 -0.511 0.000 1.291 319 F CA -0.900 56.863 58.000 -0.396 0.000 1.238 319 F CB 0.345 39.255 39.000 -0.151 0.000 1.005 319 F HN 0.288 nan 8.300 nan 0.000 0.508 320 D N -1.712 118.510 120.400 -0.298 0.000 2.262 320 D HA -0.102 4.537 4.640 -0.000 0.000 0.212 320 D C 1.717 177.731 176.300 -0.478 0.000 0.964 320 D CA 1.228 55.010 54.000 -0.364 0.000 0.875 320 D CB -0.848 39.599 40.800 -0.589 0.000 0.996 320 D HN 0.257 nan 8.370 nan 0.000 0.497 321 T N -0.453 113.832 114.554 -0.448 0.000 2.737 321 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 321 T C -0.765 173.827 174.700 -0.180 0.000 1.040 321 T CA 1.190 63.127 62.100 -0.272 0.000 1.142 321 T CB -1.647 67.156 68.868 -0.109 0.000 0.861 321 T HN 0.106 nan 8.240 nan 0.000 0.456 322 P HA 0.032 nan 4.420 nan 0.000 0.218 322 P C 1.492 178.503 177.300 -0.482 0.000 1.148 322 P CA 0.790 63.484 63.100 -0.675 0.000 0.822 322 P CB -0.366 31.019 31.700 -0.525 0.000 0.784 323 L N -2.189 118.815 121.223 -0.365 0.000 2.549 323 L HA -0.055 4.285 4.340 -0.000 0.000 0.230 323 L C 2.050 178.938 176.870 0.029 0.000 1.162 323 L CA 1.034 55.759 54.840 -0.193 0.000 0.834 323 L CB -0.773 41.228 42.059 -0.096 0.000 0.947 323 L HN 0.061 nan 8.230 nan 0.000 0.452 324 M N -1.571 118.087 119.600 0.096 0.000 2.495 324 M HA 0.108 4.588 4.480 -0.000 0.000 0.237 324 M C -0.104 176.361 176.300 0.276 0.000 1.131 324 M CA 0.010 55.421 55.300 0.185 0.000 1.032 324 M CB 0.279 32.960 32.600 0.136 0.000 1.513 324 M HN -0.075 nan 8.290 nan 0.000 0.488 325 F N 1.459 121.391 119.950 -0.029 0.000 2.506 325 F HA 0.033 4.560 4.527 -0.000 0.000 0.351 325 F C 1.625 177.417 175.800 -0.013 0.000 1.136 325 F CA -0.148 57.842 58.000 -0.017 0.000 1.298 325 F CB 0.245 39.235 39.000 -0.017 0.000 1.145 325 F HN 0.073 nan 8.300 nan 0.000 0.593 326 E N 1.109 121.377 120.200 0.113 0.000 2.150 326 E HA 0.070 4.420 4.350 -0.000 0.000 0.193 326 E C -0.069 176.586 176.600 0.092 0.000 0.985 326 E CA 0.934 57.377 56.400 0.072 0.000 0.814 326 E CB 0.200 29.914 29.700 0.023 0.000 0.752 326 E HN 0.531 nan 8.360 nan 0.000 0.466 327 A N 0.986 123.888 122.820 0.136 0.000 2.459 327 A HA 0.240 4.560 4.320 -0.000 0.000 0.296 327 A C -1.619 176.047 177.584 0.136 0.000 1.039 327 A CA -0.775 51.324 52.037 0.105 0.000 0.698 327 A CB 1.520 20.566 19.000 0.076 0.000 1.261 327 A HN -0.041 nan 8.150 nan 0.000 0.405 328 D N 3.579 124.005 120.400 0.044 0.000 2.380 328 D HA 0.435 5.075 4.640 -0.000 0.000 0.230 328 D C -1.459 174.785 176.300 -0.093 0.000 1.154 328 D CA -1.517 52.467 54.000 -0.026 0.000 0.859 328 D CB 1.266 42.021 40.800 -0.075 0.000 1.045 328 D HN 0.255 nan 8.370 nan 0.000 0.495 329 P HA 0.092 nan 4.420 nan 0.000 0.262 329 P C -0.130 177.041 177.300 -0.215 0.000 1.304 329 P CA -0.171 62.686 63.100 -0.406 0.000 0.859 329 P CB 0.490 31.521 31.700 -1.114 0.000 1.310 330 V N 1.399 121.208 119.914 -0.174 0.000 2.509 330 V HA 0.290 4.410 4.120 -0.000 0.000 0.284 330 V C 0.693 176.660 176.094 -0.212 0.000 1.047 330 V CA -0.632 61.511 62.300 -0.261 0.000 0.952 330 V CB 1.578 33.235 31.823 -0.276 0.000 0.988 330 V HN 0.016 nan 8.190 nan 0.000 0.469 331 R N 2.922 123.268 120.500 -0.258 0.000 2.338 331 R HA 0.613 4.953 4.340 -0.000 0.000 0.317 331 R C 0.621 176.810 176.300 -0.184 0.000 0.968 331 R CA 0.768 56.761 56.100 -0.177 0.000 0.849 331 R CB 1.009 31.222 30.300 -0.146 0.000 1.128 331 R HN 1.073 nan 8.270 nan 0.000 0.448 332 G N 2.581 111.308 108.800 -0.121 0.000 2.512 332 G HA2 0.055 4.015 3.960 -0.000 0.000 0.254 332 G HA3 0.055 4.015 3.960 -0.000 0.000 0.254 332 G C 0.327 175.166 174.900 -0.102 0.000 1.199 332 G CA -0.374 44.667 45.100 -0.098 0.000 0.941 332 G HN 1.541 nan 8.290 nan 0.000 0.569 333 G N -1.191 107.556 108.800 -0.089 0.000 2.782 333 G HA2 0.281 4.241 3.960 -0.000 0.000 0.228 333 G HA3 0.281 4.241 3.960 -0.000 0.000 0.228 333 G C 0.490 175.344 174.900 -0.077 0.000 1.372 333 G CA 0.584 45.635 45.100 -0.083 0.000 0.862 333 G HN 2.437 nan 8.290 nan 0.000 0.547 334 I N -1.736 118.774 120.570 -0.100 0.000 2.813 334 I HA 0.534 4.704 4.170 -0.000 0.000 0.287 334 I C 0.907 176.955 176.117 -0.114 0.000 1.196 334 I CA -0.495 60.713 61.300 -0.152 0.000 1.421 334 I CB 0.943 38.801 38.000 -0.236 0.000 1.365 334 I HN 1.197 nan 8.210 nan 0.000 0.591 335 V N 6.394 126.229 119.914 -0.131 0.000 2.555 335 V HA 0.459 4.579 4.120 -0.000 0.000 0.302 335 V C -0.956 175.085 176.094 -0.089 0.000 1.038 335 V CA -0.572 61.706 62.300 -0.037 0.000 0.887 335 V CB 1.387 33.199 31.823 -0.019 0.000 0.991 335 V HN 0.651 nan 8.190 nan 0.000 0.434 336 Y N 5.130 125.407 120.300 -0.037 0.000 2.365 336 Y HA 0.486 5.036 4.550 -0.000 0.000 0.340 336 Y C 0.901 176.774 175.900 -0.045 0.000 1.016 336 Y CA -0.002 58.086 58.100 -0.021 0.000 1.196 336 Y CB 1.046 39.517 38.460 0.018 0.000 1.167 336 Y HN 0.696 nan 8.280 nan 0.000 0.509 337 Q N 1.907 121.729 119.800 0.036 0.000 2.364 337 Q HA 0.316 4.656 4.340 -0.000 0.000 0.204 337 Q C -0.602 175.365 176.000 -0.055 0.000 1.002 337 Q CA -1.285 54.508 55.803 -0.016 0.000 1.012 337 Q CB 0.988 29.698 28.738 -0.048 0.000 1.188 337 Q HN 0.587 nan 8.270 nan 0.000 0.522 338 Q N 0.208 119.956 119.800 -0.086 0.000 2.454 338 Q HA 0.196 4.536 4.340 -0.000 0.000 0.247 338 Q C -0.515 175.393 176.000 -0.154 0.000 1.028 338 Q CA -0.131 55.587 55.803 -0.140 0.000 0.910 338 Q CB 0.564 29.236 28.738 -0.111 0.000 1.276 338 Q HN 0.558 nan 8.270 nan 0.000 0.489 339 R N -0.165 120.201 120.500 -0.224 0.000 3.954 339 R HA -0.217 4.123 4.340 -0.000 0.000 0.422 339 R C 0.771 176.989 176.300 -0.137 0.000 1.091 339 R CA 0.474 56.471 56.100 -0.171 0.000 1.168 339 R CB -2.389 27.862 30.300 -0.082 0.000 1.752 339 R HN 1.245 nan 8.270 nan 0.000 0.547 340 G N 0.408 109.080 108.800 -0.214 0.000 2.160 340 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.251 340 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.251 340 G C 0.261 175.203 174.900 0.070 0.000 1.008 340 G CA 0.384 45.520 45.100 0.060 0.000 0.724 340 G HN 0.397 nan 8.290 nan 0.000 0.514 341 I N 1.221 121.773 120.570 -0.029 0.000 2.529 341 I HA 0.277 4.447 4.170 -0.000 0.000 0.284 341 I C 0.728 176.768 176.117 -0.128 0.000 1.082 341 I CA -0.407 60.845 61.300 -0.080 0.000 1.406 341 I CB 0.689 38.638 38.000 -0.085 0.000 1.405 341 I HN -0.054 nan 8.210 nan 0.000 0.548 342 I N 5.762 126.214 120.570 -0.196 0.000 2.441 342 I HA 0.364 4.533 4.170 -0.000 0.000 0.295 342 I C -0.011 175.968 176.117 -0.229 0.000 0.994 342 I CA -0.452 60.687 61.300 -0.268 0.000 1.144 342 I CB 1.494 39.326 38.000 -0.281 0.000 1.314 342 I HN 0.606 nan 8.210 nan 0.000 0.445 343 E N 4.238 124.311 120.200 -0.213 0.000 2.166 343 E HA 0.476 4.826 4.350 -0.000 0.000 0.275 343 E C -1.155 175.326 176.600 -0.197 0.000 0.941 343 E CA -0.671 55.620 56.400 -0.181 0.000 0.784 343 E CB 2.804 32.428 29.700 -0.128 0.000 1.115 343 E HN 0.273 nan 8.360 nan 0.000 0.399 344 V N 5.115 124.894 119.914 -0.224 0.000 2.481 344 V HA 0.239 4.359 4.120 -0.000 0.000 0.286 344 V C -2.123 173.889 176.094 -0.136 0.000 1.042 344 V CA -1.907 60.233 62.300 -0.266 0.000 0.928 344 V CB 1.106 32.672 31.823 -0.429 0.000 0.986 344 V HN 0.626 nan 8.190 nan 0.000 0.462 345 P HA 0.095 nan 4.420 nan 0.000 0.267 345 P C 0.228 177.631 177.300 0.173 0.000 1.200 345 P CA 0.139 63.268 63.100 0.047 0.000 0.772 345 P CB 0.855 32.604 31.700 0.082 0.000 0.855 346 E N -0.177 120.109 120.200 0.143 0.000 2.511 346 E HA 0.024 4.373 4.350 -0.000 0.000 0.209 346 E C 0.221 176.887 176.600 0.110 0.000 0.986 346 E CA 0.023 56.533 56.400 0.182 0.000 0.974 346 E CB 0.091 29.870 29.700 0.132 0.000 1.030 346 E HN 0.567 nan 8.360 nan 0.000 0.490 347 T N -1.425 113.178 114.554 0.083 0.000 2.813 347 T HA 0.520 4.870 4.350 -0.000 0.000 0.297 347 T C 0.646 175.364 174.700 0.030 0.000 1.036 347 T CA -0.415 61.711 62.100 0.042 0.000 1.044 347 T CB 1.366 70.250 68.868 0.026 0.000 0.993 347 T HN 0.107 nan 8.240 nan 0.000 0.535 348 A N 0.976 123.798 122.820 0.003 0.000 2.483 348 A HA 0.603 4.922 4.320 -0.000 0.000 0.238 348 A C 1.327 178.895 177.584 -0.027 0.000 1.070 348 A CA 0.325 52.350 52.037 -0.020 0.000 0.770 348 A CB -1.246 17.743 19.000 -0.018 0.000 1.008 348 A HN 2.342 nan 8.150 nan 0.000 0.497 349 G N -0.258 108.500 108.800 -0.070 0.000 2.568 349 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.222 349 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.222 349 G C 0.771 175.598 174.900 -0.122 0.000 1.321 349 G CA 0.017 45.064 45.100 -0.087 0.000 0.893 349 G HN 1.355 nan 8.290 nan 0.000 0.569 350 L N 1.142 122.314 121.223 -0.085 0.000 2.079 350 L HA 0.169 4.509 4.340 -0.000 0.000 0.210 350 L C 2.429 179.333 176.870 0.055 0.000 1.081 350 L CA 2.555 57.347 54.840 -0.080 0.000 0.752 350 L CB -0.829 41.230 42.059 -0.001 0.000 0.896 350 L HN 2.494 nan 8.230 nan 0.000 0.433 351 G N -0.577 108.245 108.800 0.037 0.000 2.137 351 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.237 351 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.237 351 G C 0.039 174.934 174.900 -0.010 0.000 1.002 351 G CA 0.279 45.412 45.100 0.055 0.000 0.702 351 G HN 0.862 nan 8.290 nan 0.000 0.515 352 A N -1.693 121.081 122.820 -0.076 0.000 2.604 352 A HA 1.087 5.407 4.320 -0.000 0.000 0.295 352 A C 0.249 177.599 177.584 -0.389 0.000 1.067 352 A CA 0.245 52.160 52.037 -0.203 0.000 0.683 352 A CB 1.303 20.183 19.000 -0.199 0.000 1.281 352 A HN 2.018 nan 8.150 nan 0.000 0.407 353 G N -0.806 107.640 108.800 -0.590 0.000 2.706 353 G HA2 0.597 4.557 3.960 -0.000 0.000 0.307 353 G HA3 0.597 4.557 3.960 -0.000 0.000 0.307 353 G C -1.951 172.389 174.900 -0.934 0.000 1.307 353 G CA -0.474 43.997 45.100 -1.049 0.000 0.790 353 G HN 0.609 nan 8.290 nan 0.000 0.503 354 Y N 0.073 120.059 120.300 -0.523 0.000 2.387 354 Y HA 0.583 5.132 4.550 -0.000 0.000 0.336 354 Y C 0.792 176.632 175.900 -0.100 0.000 1.067 354 Y CA -0.562 57.408 58.100 -0.217 0.000 1.114 354 Y CB 1.912 40.333 38.460 -0.065 0.000 1.208 354 Y HN 0.502 nan 8.280 nan 0.000 0.458 355 Q N 2.574 122.420 119.800 0.077 0.000 2.394 355 Q HA -0.039 4.301 4.340 -0.000 0.000 0.303 355 Q C -0.462 175.619 176.000 0.134 0.000 1.117 355 Q CA 0.125 55.968 55.803 0.067 0.000 0.966 355 Q CB 0.401 29.163 28.738 0.041 0.000 1.275 355 Q HN 0.579 nan 8.270 nan 0.000 0.429 356 K N 1.662 122.117 120.400 0.092 0.000 2.451 356 K HA 0.049 4.369 4.320 -0.000 0.000 0.280 356 K C -0.233 176.436 176.600 0.115 0.000 1.020 356 K CA 0.397 56.742 56.287 0.096 0.000 1.008 356 K CB 0.308 32.847 32.500 0.065 0.000 0.917 356 K HN 0.771 nan 8.250 nan 0.000 0.478 357 D N 0.125 120.590 120.400 0.108 0.000 2.997 357 D HA -0.367 4.273 4.640 -0.000 0.000 0.226 357 D C 0.202 176.564 176.300 0.103 0.000 1.189 357 D CA 1.692 55.745 54.000 0.089 0.000 0.834 357 D CB -1.860 38.980 40.800 0.066 0.000 1.105 357 D HN 0.811 nan 8.370 nan 0.000 0.415 358 Y N 0.518 120.835 120.300 0.028 0.000 2.184 358 Y HA 0.063 4.613 4.550 -0.000 0.000 0.290 358 Y C 1.984 177.871 175.900 -0.021 0.000 1.129 358 Y CA 1.699 59.807 58.100 0.014 0.000 1.144 358 Y CB -0.344 38.135 38.460 0.032 0.000 0.995 358 Y HN 0.211 nan 8.280 nan 0.000 0.513 359 L N 0.177 121.301 121.223 -0.164 0.000 2.083 359 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 359 L C 2.633 179.458 176.870 -0.076 0.000 1.083 359 L CA 1.626 56.278 54.840 -0.313 0.000 0.752 359 L CB -0.883 40.980 42.059 -0.327 0.000 0.899 359 L HN 0.397 nan 8.230 nan 0.000 0.433 360 S N -0.530 115.167 115.700 -0.005 0.000 2.474 360 S HA -0.073 4.396 4.470 -0.000 0.000 0.235 360 S C 1.836 176.431 174.600 -0.009 0.000 0.997 360 S CA 0.795 59.020 58.200 0.042 0.000 0.949 360 S CB -0.512 62.717 63.200 0.047 0.000 0.766 360 S HN 0.444 nan 8.310 nan 0.000 0.517 361 G N 0.469 109.216 108.800 -0.087 0.000 2.777 361 G HA2 0.343 4.303 3.960 -0.000 0.000 0.211 361 G HA3 0.343 4.303 3.960 -0.000 0.000 0.211 361 G C 0.213 175.037 174.900 -0.126 0.000 1.149 361 G CA -0.187 44.854 45.100 -0.099 0.000 0.785 361 G HN 0.353 nan 8.290 nan 0.000 0.536 362 L N 0.593 121.729 121.223 -0.145 0.000 2.399 362 L HA 0.322 4.662 4.340 -0.000 0.000 0.266 362 L C 0.532 177.379 176.870 -0.038 0.000 1.114 362 L CA -1.146 53.625 54.840 -0.115 0.000 0.804 362 L CB 1.479 43.471 42.059 -0.111 0.000 1.146 362 L HN 0.188 nan 8.230 nan 0.000 0.451 363 E N 3.797 123.944 120.200 -0.088 0.000 2.351 363 E HA 0.170 4.519 4.350 -0.000 0.000 0.266 363 E C -0.693 175.862 176.600 -0.076 0.000 1.031 363 E CA -0.153 56.177 56.400 -0.115 0.000 0.911 363 E CB 0.453 30.021 29.700 -0.221 0.000 0.986 363 E HN 0.556 nan 8.360 nan 0.000 0.446 364 K N 4.552 124.933 120.400 -0.032 0.000 2.482 364 K HA 0.569 4.889 4.320 -0.000 0.000 0.257 364 K C -1.352 175.275 176.600 0.045 0.000 0.969 364 K CA -0.919 55.331 56.287 -0.061 0.000 0.842 364 K CB 1.666 33.937 32.500 -0.382 0.000 1.359 364 K HN 0.559 nan 8.250 nan 0.000 0.441 365 I N 0.309 120.864 120.570 -0.025 0.000 3.074 365 I HA 0.483 4.653 4.170 -0.000 0.000 0.310 365 I C -1.737 174.270 176.117 -0.182 0.000 1.153 365 I CA -0.859 60.389 61.300 -0.088 0.000 0.993 365 I CB 2.310 40.230 38.000 -0.133 0.000 1.237 365 I HN 0.894 nan 8.210 nan 0.000 0.443 366 C N 7.568 126.789 119.300 -0.132 0.000 2.432 366 C HA 0.571 5.030 4.460 -0.000 0.000 0.334 366 C C -0.957 173.983 174.990 -0.083 0.000 1.155 366 C CA -0.642 58.309 59.018 -0.112 0.000 1.335 366 C CB 0.187 27.871 27.740 -0.094 0.000 1.964 366 C HN 0.477 nan 8.230 nan 0.000 0.444 367 I N 6.529 127.060 120.570 -0.066 0.000 2.297 367 I HA 0.398 4.567 4.170 -0.000 0.000 0.291 367 I C 0.492 176.594 176.117 -0.025 0.000 1.033 367 I CA 0.471 61.746 61.300 -0.042 0.000 1.253 367 I CB -0.352 37.633 38.000 -0.025 0.000 1.396 367 I HN 0.918 nan 8.210 nan 0.000 0.476 368 N N 0.000 118.682 118.700 -0.029 0.000 1.763 368 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 368 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 368 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 368 N HN 0.000 nan 8.380 nan 0.000 0.667