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 3q45_1_B 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 -0.102 0.000 1.140 1 M CA 0.000 55.211 55.300 -0.148 0.000 0.988 1 M CB 0.000 32.476 32.600 -0.206 0.000 1.302 2 I N 3.685 124.216 120.570 -0.065 0.000 2.634 2 I HA 0.284 4.392 4.170 -0.104 0.000 0.284 2 I C 0.422 176.524 176.117 -0.024 0.000 1.124 2 I CA -0.235 61.041 61.300 -0.041 0.000 1.417 2 I CB 0.589 38.573 38.000 -0.027 0.000 1.396 2 I HN 0.776 nan 8.210 nan 0.000 0.571 3 I N 5.711 126.273 120.570 -0.014 0.000 2.396 3 I HA 0.036 4.144 4.170 -0.104 0.000 0.289 3 I C 1.448 177.576 176.117 0.019 0.000 1.056 3 I CA -0.005 61.301 61.300 0.011 0.000 1.365 3 I CB 1.062 39.074 38.000 0.019 0.000 1.407 3 I HN 0.731 nan 8.210 nan 0.000 0.509 4 T N 1.873 116.449 114.554 0.037 0.000 3.042 4 T HA 0.098 4.385 4.350 -0.104 0.000 0.245 4 T C 0.402 175.112 174.700 0.016 0.000 1.029 4 T CA 0.001 62.114 62.100 0.022 0.000 1.120 4 T CB 0.261 69.140 68.868 0.019 0.000 0.917 4 T HN 0.699 nan 8.240 nan 0.000 0.467 5 Q N -0.078 119.751 119.800 0.047 0.000 2.435 5 Q HA 0.691 4.968 4.340 -0.104 0.000 0.282 5 Q C -1.891 174.177 176.000 0.113 0.000 1.020 5 Q CA -1.254 54.568 55.803 0.032 0.000 0.820 5 Q CB 2.471 31.171 28.738 -0.064 0.000 1.436 5 Q HN 0.218 nan 8.270 nan 0.000 0.395 6 V N 0.073 120.035 119.914 0.080 0.000 2.656 6 V HA 0.632 4.689 4.120 -0.104 0.000 0.307 6 V C -1.482 174.620 176.094 0.012 0.000 1.051 6 V CA -0.223 62.129 62.300 0.086 0.000 0.893 6 V CB 2.039 33.933 31.823 0.118 0.000 0.999 6 V HN 0.946 nan 8.190 nan 0.000 0.426 7 E N 4.790 124.987 120.200 -0.005 0.000 2.195 7 E HA 0.672 4.960 4.350 -0.104 0.000 0.271 7 E C -1.385 175.071 176.600 -0.241 0.000 0.923 7 E CA -0.637 55.671 56.400 -0.153 0.000 0.790 7 E CB 2.309 31.947 29.700 -0.102 0.000 1.155 7 E HN 0.708 nan 8.360 nan 0.000 0.402 8 L N 3.045 124.028 121.223 -0.399 0.000 2.346 8 L HA 0.498 4.775 4.340 -0.104 0.000 0.276 8 L C -1.255 175.460 176.870 -0.259 0.000 1.006 8 L CA -0.683 53.978 54.840 -0.297 0.000 0.817 8 L CB 0.915 42.715 42.059 -0.432 0.000 1.272 8 L HN 0.520 nan 8.230 nan 0.000 0.421 9 Y N 0.996 121.397 120.300 0.168 0.000 2.425 9 Y HA 0.439 4.925 4.550 -0.106 0.000 0.344 9 Y C -0.292 175.702 175.900 0.158 0.000 0.969 9 Y CA -1.023 57.181 58.100 0.172 0.000 1.052 9 Y CB 1.834 40.284 38.460 -0.016 0.000 1.215 9 Y HN 0.330 nan 8.280 nan 0.000 0.451 10 K N 1.659 122.137 120.400 0.130 0.000 2.285 10 K HA 0.348 4.606 4.320 -0.104 0.000 0.286 10 K C -0.304 176.283 176.600 -0.021 0.000 1.072 10 K CA -0.360 55.901 56.287 -0.044 0.000 0.913 10 K CB 1.146 33.460 32.500 -0.310 0.000 1.067 10 K HN 0.521 nan 8.250 nan 0.000 0.479 11 S N 5.165 120.877 115.700 0.020 0.000 2.269 11 S HA 0.319 4.726 4.470 -0.104 0.000 0.194 11 S C -2.592 172.039 174.600 0.050 0.000 1.547 11 S CA -1.541 56.688 58.200 0.049 0.000 1.186 11 S CB 0.401 63.664 63.200 0.104 0.000 1.069 11 S HN 0.330 nan 8.310 nan 0.000 0.473 12 P HA 0.332 nan 4.420 nan 0.000 0.300 12 P C -0.660 176.639 177.300 -0.001 0.000 1.356 12 P CA -0.502 62.578 63.100 -0.033 0.000 0.823 12 P CB 1.462 33.090 31.700 -0.120 0.000 0.934 13 V N 3.811 123.695 119.914 -0.050 0.000 2.604 13 V HA 0.475 4.532 4.120 -0.104 0.000 0.305 13 V C -0.215 175.818 176.094 -0.102 0.000 1.043 13 V CA -1.115 61.122 62.300 -0.105 0.000 0.888 13 V CB 1.864 33.522 31.823 -0.276 0.000 0.995 13 V HN 0.423 nan 8.190 nan 0.000 0.429 14 K N 5.427 125.832 120.400 0.009 0.000 2.270 14 K HA 0.514 4.771 4.320 -0.104 0.000 0.276 14 K C -0.694 175.792 176.600 -0.189 0.000 1.023 14 K CA -0.557 55.660 56.287 -0.117 0.000 0.955 14 K CB 0.856 33.308 32.500 -0.081 0.000 0.975 14 K HN 0.823 nan 8.250 nan 0.000 0.471 15 L N 4.475 125.571 121.223 -0.212 0.000 2.399 15 L HA 0.182 4.459 4.340 -0.104 0.000 0.266 15 L C 1.367 178.213 176.870 -0.040 0.000 1.114 15 L CA -0.477 54.314 54.840 -0.081 0.000 0.804 15 L CB 1.078 43.120 42.059 -0.028 0.000 1.146 15 L HN 0.768 nan 8.230 nan 0.000 0.451 16 K N 0.645 121.060 120.400 0.025 0.000 1.973 16 K HA -0.064 4.193 4.320 -0.104 0.000 0.212 16 K C 0.157 176.775 176.600 0.030 0.000 1.047 16 K CA 1.141 57.448 56.287 0.032 0.000 0.937 16 K CB 0.071 32.607 32.500 0.060 0.000 0.721 16 K HN 0.483 nan 8.250 nan 0.000 0.440 17 E N 0.846 121.082 120.200 0.061 0.000 2.202 17 E HA 0.257 4.544 4.350 -0.104 0.000 0.272 17 E C -2.471 174.177 176.600 0.081 0.000 0.951 17 E CA -2.560 53.880 56.400 0.065 0.000 0.813 17 E CB 1.060 30.813 29.700 0.088 0.000 1.151 17 E HN 0.046 nan 8.360 nan 0.000 0.398 18 P HA 0.046 nan 4.420 nan 0.000 0.268 18 P C -0.555 176.844 177.300 0.165 0.000 1.205 18 P CA 0.002 63.154 63.100 0.087 0.000 0.771 18 P CB 0.225 31.952 31.700 0.045 0.000 0.858 19 F N 3.639 123.612 119.950 0.039 0.000 2.415 19 F HA 0.396 4.859 4.527 -0.107 0.000 0.348 19 F C 0.066 175.910 175.800 0.073 0.000 1.119 19 F CA -0.541 57.496 58.000 0.062 0.000 1.069 19 F CB 1.186 40.241 39.000 0.091 0.000 1.124 19 F HN 0.117 nan 8.300 nan 0.000 0.472 20 K N 8.611 128.722 120.400 -0.483 0.000 2.463 20 K HA 0.556 4.813 4.320 -0.104 0.000 0.255 20 K C -0.955 175.388 176.600 -0.428 0.000 0.942 20 K CA -0.637 55.459 56.287 -0.318 0.000 0.814 20 K CB 2.064 34.472 32.500 -0.153 0.000 1.122 20 K HN 0.701 nan 8.250 nan 0.000 0.425 21 I N -1.790 118.617 120.570 -0.272 0.000 3.206 21 I HA 0.369 4.476 4.170 -0.104 0.000 0.313 21 I C 1.380 177.439 176.117 -0.096 0.000 1.103 21 I CA -0.872 60.305 61.300 -0.205 0.000 0.985 21 I CB 2.018 39.922 38.000 -0.161 0.000 1.240 21 I HN 0.536 nan 8.210 nan 0.000 0.464 22 S N 1.703 117.344 115.700 -0.099 0.000 2.420 22 S HA -0.112 4.295 4.470 -0.104 0.000 0.237 22 S C 1.468 176.053 174.600 -0.025 0.000 1.023 22 S CA 1.128 59.284 58.200 -0.075 0.000 0.991 22 S CB -0.638 62.486 63.200 -0.127 0.000 0.792 22 S HN 0.715 nan 8.310 nan 0.000 0.488 23 L N 0.671 121.902 121.223 0.015 0.000 2.446 23 L HA 0.377 4.654 4.340 -0.104 0.000 0.219 23 L C 1.379 178.294 176.870 0.075 0.000 1.116 23 L CA 0.425 55.307 54.840 0.069 0.000 0.844 23 L CB -0.132 42.019 42.059 0.153 0.000 0.970 23 L HN 0.660 nan 8.230 nan 0.000 0.457 24 G N -0.568 108.271 108.800 0.063 0.000 2.324 24 G HA2 0.270 4.168 3.960 -0.104 0.000 0.293 24 G HA3 0.270 4.168 3.960 -0.104 0.000 0.293 24 G C -1.724 173.198 174.900 0.038 0.000 1.297 24 G CA -0.790 44.336 45.100 0.043 0.000 0.853 24 G HN -0.141 nan 8.290 nan 0.000 0.535 25 I N 0.150 120.737 120.570 0.029 0.000 2.474 25 I HA 0.572 4.680 4.170 -0.104 0.000 0.294 25 I C -0.671 175.487 176.117 0.067 0.000 1.005 25 I CA -0.794 60.529 61.300 0.038 0.000 1.113 25 I CB 1.956 39.967 38.000 0.019 0.000 1.289 25 I HN 0.285 nan 8.210 nan 0.000 0.436 26 L N 4.658 125.963 121.223 0.136 0.000 2.365 26 L HA 0.456 4.733 4.340 -0.104 0.000 0.273 26 L C 0.924 177.860 176.870 0.111 0.000 1.000 26 L CA -0.254 54.673 54.840 0.145 0.000 0.819 26 L CB 2.045 44.257 42.059 0.256 0.000 1.284 26 L HN 0.702 nan 8.230 nan 0.000 0.418 27 T N -3.365 111.214 114.554 0.042 0.000 3.015 27 T HA 0.254 4.541 4.350 -0.104 0.000 0.250 27 T C 0.599 175.098 174.700 -0.336 0.000 1.057 27 T CA 0.298 62.328 62.100 -0.118 0.000 1.066 27 T CB 0.005 68.787 68.868 -0.143 0.000 0.959 27 T HN 0.405 nan 8.240 nan 0.000 0.488 28 H N 0.291 119.363 119.070 0.002 0.000 2.821 28 H HA 0.679 5.172 4.556 -0.105 0.000 0.373 28 H C -1.059 174.244 175.328 -0.042 0.000 1.165 28 H CA -0.946 55.072 56.048 -0.050 0.000 1.154 28 H CB 2.109 31.838 29.762 -0.055 0.000 1.765 28 H HN 0.289 nan 8.280 nan 0.000 0.549 29 A N 2.586 125.406 122.820 -0.000 0.000 2.316 29 A HA 0.178 4.435 4.320 -0.104 0.000 0.311 29 A C -0.061 177.541 177.584 0.029 0.000 1.339 29 A CA -0.719 51.327 52.037 0.014 0.000 0.960 29 A CB -0.366 18.579 19.000 -0.092 0.000 1.152 29 A HN 0.558 nan 8.150 nan 0.000 0.547 30 N N 3.450 122.186 118.700 0.060 0.000 2.767 30 N HA 0.129 4.807 4.740 -0.104 0.000 0.238 30 N C -0.812 174.730 175.510 0.052 0.000 1.083 30 N CA -0.116 52.949 53.050 0.026 0.000 0.964 30 N CB 0.683 39.163 38.487 -0.010 0.000 1.252 30 N HN 0.574 nan 8.380 nan 0.000 0.512 31 N N 0.111 118.857 118.700 0.076 0.000 2.482 31 N HA 0.393 5.071 4.740 -0.104 0.000 0.279 31 N C -0.267 175.300 175.510 0.096 0.000 1.182 31 N CA -0.395 52.719 53.050 0.107 0.000 0.969 31 N CB 1.563 40.150 38.487 0.167 0.000 1.201 31 N HN -0.015 nan 8.380 nan 0.000 0.523 32 V N 1.473 121.451 119.914 0.106 0.000 2.540 32 V HA 0.471 4.528 4.120 -0.104 0.000 0.302 32 V C 0.037 176.208 176.094 0.128 0.000 1.035 32 V CA -0.672 61.709 62.300 0.134 0.000 0.873 32 V CB 1.334 33.241 31.823 0.140 0.000 0.992 32 V HN 0.462 nan 8.190 nan 0.000 0.428 33 I N 4.594 125.259 120.570 0.158 0.000 2.437 33 I HA 0.567 4.675 4.170 -0.104 0.000 0.298 33 I C -0.700 175.515 176.117 0.163 0.000 0.984 33 I CA -0.821 60.570 61.300 0.152 0.000 1.214 33 I CB 2.058 40.066 38.000 0.013 0.000 1.365 33 I HN 0.247 nan 8.210 nan 0.000 0.469 34 V N 6.490 126.441 119.914 0.061 0.000 2.531 34 V HA 0.476 4.534 4.120 -0.104 0.000 0.301 34 V C -0.247 175.791 176.094 -0.093 0.000 1.034 34 V CA -0.704 61.511 62.300 -0.142 0.000 0.865 34 V CB 1.972 33.473 31.823 -0.538 0.000 0.995 34 V HN 0.648 nan 8.190 nan 0.000 0.424 35 R N 4.899 125.342 120.500 -0.094 0.000 2.409 35 R HA 0.613 4.891 4.340 -0.104 0.000 0.313 35 R C -1.163 175.010 176.300 -0.212 0.000 0.953 35 R CA -0.537 55.417 56.100 -0.244 0.000 0.849 35 R CB 2.102 32.291 30.300 -0.186 0.000 1.171 35 R HN 0.605 nan 8.270 nan 0.000 0.458 36 I N 3.304 123.719 120.570 -0.258 0.000 2.353 36 I HA 0.247 4.355 4.170 -0.104 0.000 0.293 36 I C -0.129 175.864 176.117 -0.207 0.000 0.992 36 I CA -0.704 60.517 61.300 -0.130 0.000 1.268 36 I CB 1.126 39.084 38.000 -0.069 0.000 1.387 36 I HN 0.412 nan 8.210 nan 0.000 0.478 37 H N 2.712 121.755 119.070 -0.045 0.000 2.457 37 H HA 0.423 4.917 4.556 -0.103 0.000 0.335 37 H C 0.144 175.468 175.328 -0.007 0.000 1.115 37 H CA -0.379 55.656 56.048 -0.023 0.000 1.219 37 H CB 1.578 31.330 29.762 -0.017 0.000 1.471 37 H HN 0.603 nan 8.280 nan 0.000 0.491 38 T N -1.002 113.622 114.554 0.116 0.000 2.948 38 T HA 0.545 4.832 4.350 -0.104 0.000 0.285 38 T C 1.411 176.153 174.700 0.071 0.000 1.019 38 T CA -0.407 61.730 62.100 0.062 0.000 1.013 38 T CB 1.610 70.481 68.868 0.005 0.000 1.117 38 T HN 0.594 nan 8.240 nan 0.000 0.533 39 A N 1.200 124.038 122.820 0.030 0.000 1.933 39 A HA -0.017 4.241 4.320 -0.104 0.000 0.218 39 A C 2.420 180.031 177.584 0.044 0.000 1.175 39 A CA 1.897 53.951 52.037 0.028 0.000 0.628 39 A CB -1.442 17.562 19.000 0.006 0.000 0.814 39 A HN 1.225 nan 8.150 nan 0.000 0.444 40 S N -1.499 114.224 115.700 0.039 0.000 2.595 40 S HA 0.304 4.711 4.470 -0.104 0.000 0.235 40 S C 1.422 176.135 174.600 0.189 0.000 0.974 40 S CA 1.079 59.327 58.200 0.079 0.000 0.942 40 S CB -0.660 62.542 63.200 0.002 0.000 0.766 40 S HN 1.971 nan 8.310 nan 0.000 0.536 41 G N 0.740 109.643 108.800 0.172 0.000 2.143 41 G HA2 -0.234 3.663 3.960 -0.104 0.000 0.249 41 G HA3 -0.234 3.663 3.960 -0.104 0.000 0.249 41 G C -0.045 174.967 174.900 0.186 0.000 0.981 41 G CA 0.155 45.359 45.100 0.173 0.000 0.665 41 G HN 0.719 nan 8.290 nan 0.000 0.528 42 H N -0.670 118.410 119.070 0.017 0.000 2.629 42 H HA 0.541 5.034 4.556 -0.105 0.000 0.357 42 H C 0.277 175.555 175.328 -0.083 0.000 1.121 42 H CA 0.205 56.242 56.048 -0.017 0.000 1.406 42 H CB 1.179 30.931 29.762 -0.017 0.000 1.456 42 H HN 0.186 nan 8.280 nan 0.000 0.579 43 I N 1.436 121.974 120.570 -0.054 0.000 2.499 43 I HA 0.252 4.360 4.170 -0.104 0.000 0.288 43 I C 0.348 176.337 176.117 -0.213 0.000 1.048 43 I CA -0.540 60.601 61.300 -0.265 0.000 1.062 43 I CB 2.103 39.866 38.000 -0.394 0.000 1.238 43 I HN 0.568 nan 8.210 nan 0.000 0.426 44 G N 5.001 113.650 108.800 -0.252 0.000 2.388 44 G HA2 0.620 4.518 3.960 -0.104 0.000 0.330 44 G HA3 0.620 4.518 3.960 -0.104 0.000 0.330 44 G C -1.625 173.125 174.900 -0.250 0.000 1.142 44 G CA -0.243 44.769 45.100 -0.147 0.000 0.908 44 G HN 0.387 nan 8.290 nan 0.000 0.473 45 Y N 0.081 120.365 120.300 -0.027 0.000 2.409 45 Y HA 0.644 5.130 4.550 -0.106 0.000 0.339 45 Y C 0.779 176.684 175.900 0.009 0.000 1.033 45 Y CA -0.221 57.886 58.100 0.012 0.000 1.094 45 Y CB 2.787 41.273 38.460 0.043 0.000 1.210 45 Y HN 0.760 nan 8.280 nan 0.000 0.456 46 G N 1.738 110.632 108.800 0.157 0.000 2.667 46 G HA2 0.579 4.476 3.960 -0.104 0.000 0.298 46 G HA3 0.579 4.476 3.960 -0.104 0.000 0.298 46 G C -1.984 172.993 174.900 0.129 0.000 1.377 46 G CA -0.703 44.453 45.100 0.093 0.000 0.964 46 G HN 0.522 nan 8.290 nan 0.000 0.493 47 E N -0.953 119.318 120.200 0.117 0.000 2.369 47 E HA 0.665 4.952 4.350 -0.104 0.000 0.270 47 E C -0.753 175.893 176.600 0.076 0.000 0.909 47 E CA -0.892 55.592 56.400 0.140 0.000 0.775 47 E CB 2.442 32.273 29.700 0.218 0.000 1.270 47 E HN 0.893 nan 8.360 nan 0.000 0.445 48 C N 0.465 119.808 119.300 0.073 0.000 3.173 48 C HA 0.793 5.191 4.460 -0.104 0.000 0.310 48 C C -0.650 174.369 174.990 0.048 0.000 1.306 48 C CA -0.740 58.295 59.018 0.028 0.000 1.426 48 C CB 1.194 28.922 27.740 -0.020 0.000 1.800 48 C HN 0.512 nan 8.230 nan 0.000 0.470 49 S N 2.553 118.270 115.700 0.029 0.000 2.130 49 S HA 0.562 4.969 4.470 -0.104 0.000 0.165 49 S C -2.746 171.877 174.600 0.038 0.000 1.677 49 S CA -0.604 57.658 58.200 0.104 0.000 1.227 49 S CB -0.175 63.170 63.200 0.242 0.000 1.115 49 S HN 0.748 nan 8.310 nan 0.000 0.452 50 P HA 0.077 nan 4.420 nan 0.000 0.262 50 P C -1.069 176.322 177.300 0.152 0.000 1.182 50 P CA 0.272 63.335 63.100 -0.061 0.000 0.761 50 P CB 0.011 31.686 31.700 -0.042 0.000 0.795 51 F N 3.878 123.921 119.950 0.155 0.000 2.430 51 F HA 0.321 4.789 4.527 -0.098 0.000 0.362 51 F C 1.299 177.129 175.800 0.049 0.000 1.103 51 F CA -0.562 57.479 58.000 0.068 0.000 1.045 51 F CB 0.850 39.797 39.000 -0.088 0.000 1.276 51 F HN 0.253 nan 8.300 nan 0.000 0.444 52 M N 1.500 121.047 119.600 -0.089 0.000 2.082 52 M HA -0.188 4.229 4.480 -0.104 0.000 0.258 52 M C 2.012 178.351 176.300 0.066 0.000 1.069 52 M CA 2.471 57.764 55.300 -0.012 0.000 1.102 52 M CB -0.397 32.160 32.600 -0.072 0.000 1.336 52 M HN 0.678 nan 8.290 nan 0.000 0.404 53 T N -2.174 112.438 114.554 0.096 0.000 3.160 53 T HA 0.149 4.437 4.350 -0.104 0.000 0.257 53 T C 1.322 176.149 174.700 0.211 0.000 1.147 53 T CA 0.454 62.650 62.100 0.160 0.000 1.064 53 T CB -0.268 68.702 68.868 0.169 0.000 0.949 53 T HN 0.393 nan 8.240 nan 0.000 0.526 54 I N -0.988 119.727 120.570 0.242 0.000 3.878 54 I HA 0.198 4.305 4.170 -0.104 0.000 0.273 54 I C 2.110 178.210 176.117 -0.027 0.000 1.165 54 I CA -0.122 61.230 61.300 0.085 0.000 1.360 54 I CB 0.047 38.070 38.000 0.038 0.000 1.539 54 I HN 0.143 nan 8.210 nan 0.000 0.447 55 H N 1.320 120.412 119.070 0.037 0.000 2.436 55 H HA 0.084 4.574 4.556 -0.111 0.000 0.294 55 H C 1.516 176.845 175.328 0.002 0.000 1.048 55 H CA 1.108 57.135 56.048 -0.034 0.000 1.353 55 H CB 0.017 29.707 29.762 -0.120 0.000 1.414 55 H HN 0.485 nan 8.280 nan 0.000 0.536 56 G N 0.599 109.480 108.800 0.136 0.000 2.198 56 G HA2 -0.301 3.597 3.960 -0.104 0.000 0.260 56 G HA3 -0.301 3.597 3.960 -0.104 0.000 0.260 56 G C -0.298 174.645 174.900 0.072 0.000 1.025 56 G CA 0.542 45.695 45.100 0.089 0.000 0.769 56 G HN 0.504 nan 8.290 nan 0.000 0.507 57 E N -0.531 119.717 120.200 0.080 0.000 2.336 57 E HA 0.702 4.990 4.350 -0.104 0.000 0.267 57 E C 0.006 176.616 176.600 0.016 0.000 0.906 57 E CA -0.314 56.104 56.400 0.029 0.000 0.781 57 E CB 2.007 31.696 29.700 -0.017 0.000 1.261 57 E HN 0.481 nan 8.360 nan 0.000 0.436 58 S N 0.653 116.354 115.700 0.001 0.000 2.671 58 S HA 0.317 4.725 4.470 -0.104 0.000 0.299 58 S C 0.807 175.406 174.600 -0.003 0.000 1.116 58 S CA -0.813 57.382 58.200 -0.008 0.000 0.912 58 S CB 1.373 64.564 63.200 -0.015 0.000 1.130 58 S HN 0.756 nan 8.310 nan 0.000 0.501 59 M N 0.762 120.358 119.600 -0.006 0.000 2.106 59 M HA -0.179 4.239 4.480 -0.104 0.000 0.259 59 M C 0.837 177.150 176.300 0.021 0.000 1.068 59 M CA 2.134 57.438 55.300 0.007 0.000 1.100 59 M CB -0.590 31.996 32.600 -0.024 0.000 1.351 59 M HN 0.768 nan 8.290 nan 0.000 0.404 60 D N -0.243 120.153 120.400 -0.007 0.000 2.097 60 D HA -0.143 4.434 4.640 -0.104 0.000 0.195 60 D C 2.051 178.379 176.300 0.048 0.000 0.989 60 D CA 2.263 56.265 54.000 0.004 0.000 0.827 60 D CB -0.583 40.204 40.800 -0.022 0.000 0.966 60 D HN 0.560 nan 8.370 nan 0.000 0.456 61 T N -0.840 113.730 114.554 0.025 0.000 2.812 61 T HA 0.044 4.332 4.350 -0.104 0.000 0.264 61 T C 2.148 176.851 174.700 0.005 0.000 1.042 61 T CA 1.417 63.526 62.100 0.014 0.000 1.140 61 T CB -0.340 68.536 68.868 0.012 0.000 0.870 61 T HN 0.068 nan 8.240 nan 0.000 0.445 62 A N 1.116 123.952 122.820 0.026 0.000 1.892 62 A HA 0.011 4.268 4.320 -0.104 0.000 0.218 62 A C 2.073 179.688 177.584 0.052 0.000 1.188 62 A CA 1.672 53.727 52.037 0.030 0.000 0.631 62 A CB -1.355 17.669 19.000 0.041 0.000 0.822 62 A HN 0.521 nan 8.150 nan 0.000 0.447 63 F N 0.778 120.690 119.950 -0.062 0.000 2.202 63 F HA -0.165 4.299 4.527 -0.105 0.000 0.301 63 F C 2.012 177.738 175.800 -0.123 0.000 1.082 63 F CA 1.603 59.561 58.000 -0.070 0.000 1.313 63 F CB 0.001 38.962 39.000 -0.065 0.000 1.024 63 F HN 0.195 nan 8.300 nan 0.000 0.495 64 I N -1.334 119.198 120.570 -0.064 0.000 2.235 64 I HA -0.179 3.928 4.170 -0.104 0.000 0.241 64 I C 2.291 178.014 176.117 -0.658 0.000 1.085 64 I CA 0.939 62.061 61.300 -0.297 0.000 1.378 64 I CB -1.299 36.575 38.000 -0.210 0.000 1.076 64 I HN -0.103 nan 8.210 nan 0.000 0.415 65 V N 2.000 121.603 119.914 -0.519 0.000 2.392 65 V HA -0.216 3.841 4.120 -0.104 0.000 0.249 65 V C 2.778 178.664 176.094 -0.346 0.000 1.059 65 V CA 2.162 64.147 62.300 -0.525 0.000 1.051 65 V CB -1.615 30.120 31.823 -0.146 0.000 0.658 65 V HN 0.578 nan 8.190 nan 0.000 0.455 66 G N -0.913 107.772 108.800 -0.192 0.000 2.475 66 G HA2 -0.293 3.604 3.960 -0.104 0.000 0.220 66 G HA3 -0.293 3.604 3.960 -0.104 0.000 0.220 66 G C 1.490 176.338 174.900 -0.087 0.000 1.125 66 G CA 0.929 46.024 45.100 -0.008 0.000 0.755 66 G HN 0.586 nan 8.290 nan 0.000 0.565 67 Q N -0.830 118.820 119.800 -0.249 0.000 2.083 67 Q HA -0.079 4.198 4.340 -0.104 0.000 0.198 67 Q C 2.347 178.318 176.000 -0.049 0.000 0.969 67 Q CA 1.038 56.733 55.803 -0.180 0.000 0.838 67 Q CB -0.242 28.352 28.738 -0.240 0.000 0.900 67 Q HN 0.564 nan 8.270 nan 0.000 0.436 68 Y N 1.064 121.302 120.300 -0.103 0.000 2.114 68 Y HA -0.247 4.240 4.550 -0.105 0.000 0.282 68 Y C 2.113 177.917 175.900 -0.159 0.000 1.165 68 Y CA 0.774 58.810 58.100 -0.106 0.000 1.148 68 Y CB -0.948 37.458 38.460 -0.089 0.000 0.972 68 Y HN 0.089 nan 8.280 nan 0.000 0.504 69 L N -0.741 120.417 121.223 -0.108 0.000 1.994 69 L HA -0.212 4.065 4.340 -0.104 0.000 0.208 69 L C 2.756 179.409 176.870 -0.361 0.000 1.071 69 L CA 1.171 55.790 54.840 -0.368 0.000 0.745 69 L CB -1.124 40.448 42.059 -0.812 0.000 0.892 69 L HN 0.199 nan 8.230 nan 0.000 0.431 70 A N 0.456 123.120 122.820 -0.260 0.000 1.884 70 A HA -0.345 3.912 4.320 -0.104 0.000 0.219 70 A C 2.309 179.884 177.584 -0.015 0.000 1.197 70 A CA 2.525 54.564 52.037 0.004 0.000 0.637 70 A CB -0.654 18.417 19.000 0.119 0.000 0.827 70 A HN 0.284 nan 8.150 nan 0.000 0.450 71 K N -0.905 119.483 120.400 -0.020 0.000 2.034 71 K HA -0.161 4.096 4.320 -0.104 0.000 0.214 71 K C 1.934 178.519 176.600 -0.025 0.000 1.051 71 K CA 1.930 58.210 56.287 -0.011 0.000 0.931 71 K CB -0.774 31.729 32.500 0.005 0.000 0.715 71 K HN 0.435 nan 8.250 nan 0.000 0.446 72 G N -0.147 108.626 108.800 -0.046 0.000 2.443 72 G HA2 -0.167 3.731 3.960 -0.104 0.000 0.219 72 G HA3 -0.167 3.731 3.960 -0.104 0.000 0.219 72 G C 1.363 176.235 174.900 -0.046 0.000 1.131 72 G CA 0.636 45.706 45.100 -0.050 0.000 0.775 72 G HN 0.244 nan 8.290 nan 0.000 0.547 73 L N 0.666 121.860 121.223 -0.048 0.000 2.270 73 L HA 0.180 4.457 4.340 -0.104 0.000 0.210 73 L C 0.657 177.527 176.870 -0.001 0.000 1.104 73 L CA -0.301 54.526 54.840 -0.021 0.000 0.804 73 L CB -0.149 41.912 42.059 0.003 0.000 0.937 73 L HN 0.055 nan 8.230 nan 0.000 0.450 74 I N 1.406 121.978 120.570 0.003 0.000 2.742 74 I HA -0.047 4.061 4.170 -0.104 0.000 0.287 74 I C 1.444 177.558 176.117 -0.005 0.000 1.186 74 I CA 1.354 62.657 61.300 0.005 0.000 1.417 74 I CB -0.404 37.597 38.000 0.002 0.000 1.377 74 I HN 0.424 nan 8.210 nan 0.000 0.556 75 G N 4.435 113.232 108.800 -0.005 0.000 2.194 75 G HA2 -0.230 3.668 3.960 -0.104 0.000 0.236 75 G HA3 -0.230 3.668 3.960 -0.104 0.000 0.236 75 G C 0.374 175.263 174.900 -0.018 0.000 0.987 75 G CA 0.248 45.340 45.100 -0.012 0.000 0.635 75 G HN 0.831 nan 8.290 nan 0.000 0.520 76 T N -1.457 113.086 114.554 -0.018 0.000 2.881 76 T HA 0.673 4.960 4.350 -0.104 0.000 0.278 76 T C 0.450 175.129 174.700 -0.035 0.000 0.982 76 T CA 0.484 62.568 62.100 -0.026 0.000 0.989 76 T CB 1.897 70.750 68.868 -0.025 0.000 1.058 76 T HN 0.996 nan 8.240 nan 0.000 0.529 77 S N -0.247 115.425 115.700 -0.047 0.000 2.465 77 S HA 0.192 4.600 4.470 -0.104 0.000 0.279 77 S C 1.527 176.080 174.600 -0.078 0.000 1.201 77 S CA -0.759 57.399 58.200 -0.070 0.000 1.053 77 S CB -0.721 62.433 63.200 -0.077 0.000 0.953 77 S HN 0.960 nan 8.310 nan 0.000 0.488 78 C N 5.314 124.559 119.300 -0.092 0.000 2.485 78 C HA 0.212 4.609 4.460 -0.104 0.000 0.283 78 C C 1.754 176.665 174.990 -0.132 0.000 1.478 78 C CA -0.187 58.775 59.018 -0.094 0.000 1.741 78 C CB -1.962 25.725 27.740 -0.089 0.000 1.675 78 C HN 0.854 nan 8.230 nan 0.000 0.573 79 L N 0.317 121.452 121.223 -0.148 0.000 2.416 79 L HA 0.132 4.410 4.340 -0.104 0.000 0.216 79 L C 0.692 177.499 176.870 -0.104 0.000 1.098 79 L CA 0.614 55.364 54.840 -0.149 0.000 0.840 79 L CB -0.435 41.510 42.059 -0.190 0.000 0.981 79 L HN 0.188 nan 8.230 nan 0.000 0.462 80 D N 1.326 121.673 120.400 -0.087 0.000 2.671 80 D HA 0.083 4.661 4.640 -0.104 0.000 0.228 80 D C 1.546 177.804 176.300 -0.070 0.000 1.102 80 D CA 0.256 54.218 54.000 -0.064 0.000 1.044 80 D CB 0.250 41.020 40.800 -0.049 0.000 1.113 80 D HN 0.256 nan 8.370 nan 0.000 0.480 81 I N -0.177 120.330 120.570 -0.105 0.000 2.163 81 I HA -0.289 3.818 4.170 -0.104 0.000 0.243 81 I C 2.258 178.339 176.117 -0.059 0.000 1.085 81 I CA 0.852 62.071 61.300 -0.135 0.000 1.347 81 I CB -0.103 37.706 38.000 -0.319 0.000 1.044 81 I HN 0.108 nan 8.210 nan 0.000 0.408 82 V N 0.341 120.234 119.914 -0.034 0.000 2.295 82 V HA -0.310 3.748 4.120 -0.104 0.000 0.246 82 V C 2.698 178.791 176.094 -0.002 0.000 1.049 82 V CA 2.266 64.566 62.300 -0.001 0.000 1.024 82 V CB -0.660 31.167 31.823 0.006 0.000 0.648 82 V HN 0.522 nan 8.190 nan 0.000 0.447 83 S N 0.649 116.342 115.700 -0.013 0.000 2.374 83 S HA -0.266 4.142 4.470 -0.104 0.000 0.227 83 S C 1.864 176.456 174.600 -0.014 0.000 1.037 83 S CA 2.192 60.385 58.200 -0.012 0.000 1.024 83 S CB -0.485 62.704 63.200 -0.019 0.000 0.861 83 S HN 0.656 nan 8.310 nan 0.000 0.456 84 N N 0.938 119.626 118.700 -0.019 0.000 2.300 84 N HA 0.098 4.776 4.740 -0.104 0.000 0.179 84 N C 1.902 177.405 175.510 -0.012 0.000 1.016 84 N CA 1.220 54.258 53.050 -0.019 0.000 0.876 84 N CB -0.671 37.805 38.487 -0.019 0.000 0.979 84 N HN 0.424 nan 8.380 nan 0.000 0.432 85 S N 0.889 116.591 115.700 0.004 0.000 2.383 85 S HA -0.011 4.396 4.470 -0.104 0.000 0.227 85 S C 1.958 176.565 174.600 0.012 0.000 1.026 85 S CA 0.509 58.721 58.200 0.018 0.000 0.981 85 S CB -0.116 63.110 63.200 0.042 0.000 0.818 85 S HN 0.147 nan 8.310 nan 0.000 0.472 86 L N 0.999 122.230 121.223 0.012 0.000 2.056 86 L HA -0.006 4.272 4.340 -0.104 0.000 0.207 86 L C 2.167 179.039 176.870 0.002 0.000 1.078 86 L CA 0.886 55.735 54.840 0.015 0.000 0.749 86 L CB -0.551 41.518 42.059 0.016 0.000 0.901 86 L HN 0.259 nan 8.230 nan 0.000 0.433 87 L N -0.844 120.373 121.223 -0.011 0.000 2.042 87 L HA -0.249 4.028 4.340 -0.104 0.000 0.210 87 L C 2.343 179.191 176.870 -0.036 0.000 1.076 87 L CA 1.928 56.753 54.840 -0.024 0.000 0.749 87 L CB -0.496 41.544 42.059 -0.032 0.000 0.893 87 L HN 0.262 nan 8.230 nan 0.000 0.432 88 M N -1.099 118.472 119.600 -0.049 0.000 2.117 88 M HA -0.193 4.225 4.480 -0.104 0.000 0.262 88 M C 1.820 178.100 176.300 -0.033 0.000 1.065 88 M CA 1.762 57.020 55.300 -0.071 0.000 1.114 88 M CB -0.717 31.825 32.600 -0.098 0.000 1.361 88 M HN 0.209 nan 8.290 nan 0.000 0.408 89 D N 0.821 121.217 120.400 -0.007 0.000 2.144 89 D HA -0.092 4.485 4.640 -0.104 0.000 0.199 89 D C 1.939 178.260 176.300 0.035 0.000 0.984 89 D CA 1.539 55.552 54.000 0.022 0.000 0.834 89 D CB -0.158 40.666 40.800 0.040 0.000 0.955 89 D HN 0.349 nan 8.370 nan 0.000 0.465 90 A N 0.159 122.988 122.820 0.015 0.000 2.067 90 A HA -0.059 4.198 4.320 -0.104 0.000 0.219 90 A C 2.268 179.851 177.584 -0.002 0.000 1.158 90 A CA 0.559 52.602 52.037 0.010 0.000 0.661 90 A CB -0.425 18.574 19.000 -0.002 0.000 0.801 90 A HN 0.202 nan 8.150 nan 0.000 0.452 91 I N -1.638 118.925 120.570 -0.011 0.000 2.400 91 I HA 0.204 4.311 4.170 -0.104 0.000 0.248 91 I C 0.710 176.825 176.117 -0.003 0.000 1.109 91 I CA 0.910 62.195 61.300 -0.024 0.000 1.425 91 I CB 0.268 38.248 38.000 -0.034 0.000 1.094 91 I HN 0.293 nan 8.210 nan 0.000 0.425 92 I N -1.372 119.216 120.570 0.030 0.000 2.787 92 I HA 0.183 4.291 4.170 -0.104 0.000 0.294 92 I C -1.303 174.878 176.117 0.107 0.000 1.365 92 I CA -0.789 60.554 61.300 0.072 0.000 1.029 92 I CB 2.178 40.235 38.000 0.093 0.000 1.313 92 I HN -0.134 nan 8.210 nan 0.000 0.431 93 Y N 6.847 127.152 120.300 0.008 0.000 2.314 93 Y HA 0.571 5.061 4.550 -0.099 0.000 0.334 93 Y C 1.005 176.918 175.900 0.022 0.000 1.266 93 Y CA 1.509 59.615 58.100 0.011 0.000 1.391 93 Y CB 0.995 39.457 38.460 0.004 0.000 1.306 93 Y HN 0.908 nan 8.280 nan 0.000 0.558 94 G N 3.490 111.807 108.800 -0.805 0.000 2.611 94 G HA2 -0.403 3.494 3.960 -0.104 0.000 0.301 94 G HA3 -0.403 3.494 3.960 -0.104 0.000 0.301 94 G C 0.210 174.994 174.900 -0.194 0.000 1.233 94 G CA 0.360 45.144 45.100 -0.527 0.000 0.993 94 G HN 1.254 nan 8.290 nan 0.000 0.553 95 N N -0.511 118.130 118.700 -0.099 0.000 2.716 95 N HA -0.218 4.460 4.740 -0.104 0.000 0.250 95 N C 1.483 176.962 175.510 -0.051 0.000 1.033 95 N CA 1.110 54.131 53.050 -0.048 0.000 0.727 95 N CB -0.924 37.551 38.487 -0.020 0.000 0.950 95 N HN 0.674 nan 8.380 nan 0.000 0.541 96 S N -0.317 115.352 115.700 -0.052 0.000 2.368 96 S HA -0.163 4.245 4.470 -0.104 0.000 0.225 96 S C 2.155 176.732 174.600 -0.039 0.000 1.030 96 S CA 1.048 59.232 58.200 -0.026 0.000 0.999 96 S CB -0.122 63.081 63.200 0.005 0.000 0.844 96 S HN 0.739 nan 8.310 nan 0.000 0.459 97 C N 1.520 120.742 119.300 -0.131 0.000 2.359 97 C HA -0.159 4.238 4.460 -0.104 0.000 0.277 97 C C 2.457 177.381 174.990 -0.109 0.000 1.192 97 C CA 1.248 60.100 59.018 -0.277 0.000 1.759 97 C CB -1.249 26.105 27.740 -0.643 0.000 2.038 97 C HN 0.561 nan 8.230 nan 0.000 0.448 98 I N 1.186 121.723 120.570 -0.056 0.000 2.163 98 I HA -0.168 3.939 4.170 -0.104 0.000 0.243 98 I C 2.442 178.659 176.117 0.168 0.000 1.085 98 I CA 1.831 63.167 61.300 0.059 0.000 1.347 98 I CB -0.748 37.292 38.000 0.065 0.000 1.044 98 I HN 0.361 nan 8.210 nan 0.000 0.408 99 K N 0.253 120.712 120.400 0.098 0.000 2.089 99 K HA -0.246 4.011 4.320 -0.104 0.000 0.210 99 K C 2.304 179.002 176.600 0.163 0.000 1.048 99 K CA 2.072 58.429 56.287 0.117 0.000 0.926 99 K CB -0.479 32.041 32.500 0.033 0.000 0.714 99 K HN 0.602 nan 8.250 nan 0.000 0.448 100 S N 0.779 116.539 115.700 0.099 0.000 2.383 100 S HA -0.207 4.201 4.470 -0.104 0.000 0.229 100 S C 2.205 176.871 174.600 0.110 0.000 1.030 100 S CA 1.244 59.500 58.200 0.094 0.000 1.002 100 S CB -0.361 62.870 63.200 0.052 0.000 0.829 100 S HN 0.329 nan 8.310 nan 0.000 0.467 101 A N 1.021 123.902 122.820 0.101 0.000 1.877 101 A HA 0.110 4.367 4.320 -0.104 0.000 0.216 101 A C 1.955 179.547 177.584 0.013 0.000 1.186 101 A CA 1.458 53.521 52.037 0.042 0.000 0.620 101 A CB -1.228 17.767 19.000 -0.009 0.000 0.822 101 A HN 0.564 nan 8.150 nan 0.000 0.443 102 F N 0.114 120.084 119.950 0.034 0.000 2.095 102 F HA -0.228 4.234 4.527 -0.109 0.000 0.298 102 F C 2.296 178.126 175.800 0.051 0.000 1.104 102 F CA 1.877 59.894 58.000 0.029 0.000 1.232 102 F CB -0.617 38.389 39.000 0.010 0.000 0.987 102 F HN 0.337 nan 8.300 nan 0.000 0.475 103 N N 0.772 119.624 118.700 0.252 0.000 2.043 103 N HA -0.201 4.477 4.740 -0.104 0.000 0.193 103 N C 1.791 177.457 175.510 0.260 0.000 1.037 103 N CA 1.677 54.864 53.050 0.228 0.000 0.851 103 N CB -0.334 38.284 38.487 0.218 0.000 1.027 103 N HN 0.204 nan 8.380 nan 0.000 0.422 104 I N 0.274 120.958 120.570 0.190 0.000 2.151 104 I HA -0.316 3.791 4.170 -0.104 0.000 0.243 104 I C 2.320 178.525 176.117 0.146 0.000 1.080 104 I CA 1.309 62.706 61.300 0.163 0.000 1.339 104 I CB -0.515 37.538 38.000 0.088 0.000 1.039 104 I HN 0.256 nan 8.210 nan 0.000 0.409 105 A N 0.881 123.752 122.820 0.084 0.000 1.940 105 A HA -0.175 4.083 4.320 -0.104 0.000 0.219 105 A C 2.307 179.910 177.584 0.031 0.000 1.176 105 A CA 1.456 53.513 52.037 0.033 0.000 0.631 105 A CB -0.859 18.109 19.000 -0.054 0.000 0.814 105 A HN 0.402 nan 8.150 nan 0.000 0.446 106 L N -2.398 118.857 121.223 0.052 0.000 2.042 106 L HA -0.230 4.048 4.340 -0.104 0.000 0.210 106 L C 2.577 179.409 176.870 -0.064 0.000 1.076 106 L CA 1.630 56.460 54.840 -0.015 0.000 0.749 106 L CB -0.690 41.351 42.059 -0.030 0.000 0.893 106 L HN 0.449 nan 8.230 nan 0.000 0.432 107 Y N 0.021 120.320 120.300 -0.001 0.000 2.293 107 Y HA -0.272 4.221 4.550 -0.095 0.000 0.291 107 Y C 2.438 178.258 175.900 -0.134 0.000 1.137 107 Y CA 1.606 59.692 58.100 -0.023 0.000 1.202 107 Y CB -0.302 38.191 38.460 0.055 0.000 0.990 107 Y HN 0.250 nan 8.280 nan 0.000 0.537 108 D N 0.009 120.448 120.400 0.066 0.000 2.103 108 D HA -0.181 4.396 4.640 -0.104 0.000 0.190 108 D C 2.068 178.327 176.300 -0.068 0.000 0.997 108 D CA 1.294 55.286 54.000 -0.012 0.000 0.833 108 D CB -0.235 40.584 40.800 0.031 0.000 0.961 108 D HN 0.081 nan 8.370 nan 0.000 0.447 109 L N 0.846 122.034 121.223 -0.058 0.000 2.043 109 L HA -0.117 4.160 4.340 -0.104 0.000 0.212 109 L C 2.587 179.372 176.870 -0.141 0.000 1.075 109 L CA 1.836 56.638 54.840 -0.062 0.000 0.752 109 L CB -1.635 40.383 42.059 -0.068 0.000 0.891 109 L HN 0.108 nan 8.230 nan 0.000 0.432 110 A N -0.732 121.934 122.820 -0.258 0.000 1.883 110 A HA -0.179 4.079 4.320 -0.104 0.000 0.217 110 A C 2.495 179.623 177.584 -0.760 0.000 1.186 110 A CA 2.128 53.894 52.037 -0.451 0.000 0.624 110 A CB -0.893 17.801 19.000 -0.510 0.000 0.822 110 A HN 0.416 nan 8.150 nan 0.000 0.444 111 A N -0.984 121.320 122.820 -0.860 0.000 1.902 111 A HA -0.209 4.049 4.320 -0.104 0.000 0.217 111 A C 2.126 179.535 177.584 -0.292 0.000 1.181 111 A CA 1.683 53.282 52.037 -0.730 0.000 0.623 111 A CB -0.608 18.150 19.000 -0.404 0.000 0.818 111 A HN 0.658 nan 8.150 nan 0.000 0.443 112 Q N -1.571 118.135 119.800 -0.158 0.000 2.061 112 Q HA -0.273 4.004 4.340 -0.104 0.000 0.204 112 Q C 2.070 178.093 176.000 0.038 0.000 0.984 112 Q CA 1.961 57.758 55.803 -0.012 0.000 0.846 112 Q CB -0.338 28.459 28.738 0.098 0.000 0.902 112 Q HN 0.927 nan 8.270 nan 0.000 0.421 113 H N -0.212 118.804 119.070 -0.091 0.000 2.387 113 H HA -0.046 4.447 4.556 -0.105 0.000 0.299 113 H C 1.518 176.815 175.328 -0.052 0.000 1.090 113 H CA 1.651 57.649 56.048 -0.084 0.000 1.332 113 H CB 0.042 29.722 29.762 -0.137 0.000 1.386 113 H HN 0.255 nan 8.280 nan 0.000 0.516 114 A N -0.679 122.099 122.820 -0.070 0.000 2.218 114 A HA 0.293 4.551 4.320 -0.104 0.000 0.209 114 A C 1.860 179.422 177.584 -0.038 0.000 1.168 114 A CA 0.727 52.745 52.037 -0.032 0.000 0.804 114 A CB -0.687 18.407 19.000 0.157 0.000 0.834 114 A HN 0.740 nan 8.150 nan 0.000 0.482 115 G N -0.983 107.785 108.800 -0.054 0.000 2.221 115 G HA2 -0.211 3.687 3.960 -0.104 0.000 0.265 115 G HA3 -0.211 3.687 3.960 -0.104 0.000 0.265 115 G C -0.113 174.772 174.900 -0.025 0.000 1.041 115 G CA 0.648 45.727 45.100 -0.036 0.000 0.807 115 G HN 0.493 nan 8.290 nan 0.000 0.502 116 L N 0.328 121.534 121.223 -0.029 0.000 2.341 116 L HA 0.604 4.882 4.340 -0.104 0.000 0.267 116 L C -1.909 174.917 176.870 -0.073 0.000 1.009 116 L CA -2.768 52.050 54.840 -0.036 0.000 0.819 116 L CB 2.490 44.564 42.059 0.024 0.000 1.323 116 L HN -0.118 nan 8.230 nan 0.000 0.425 117 P HA 0.025 nan 4.420 nan 0.000 0.272 117 P C 0.863 178.054 177.300 -0.183 0.000 1.223 117 P CA -0.229 62.808 63.100 -0.106 0.000 0.784 117 P CB 1.264 32.943 31.700 -0.035 0.000 0.923 118 L N 2.544 123.570 121.223 -0.329 0.000 1.997 118 L HA -0.283 3.995 4.340 -0.104 0.000 0.216 118 L C 2.721 179.603 176.870 0.020 0.000 1.074 118 L CA 2.246 56.923 54.840 -0.271 0.000 0.763 118 L CB -0.903 40.745 42.059 -0.686 0.000 0.890 118 L HN 0.455 nan 8.230 nan 0.000 0.434 119 Y N -0.994 119.451 120.300 0.241 0.000 2.165 119 Y HA -0.216 4.268 4.550 -0.109 0.000 0.286 119 Y C 2.315 178.308 175.900 0.154 0.000 1.155 119 Y CA 1.149 59.401 58.100 0.253 0.000 1.164 119 Y CB -1.229 37.404 38.460 0.289 0.000 0.978 119 Y HN 0.107 nan 8.280 nan 0.000 0.513 120 A N 0.380 122.866 122.820 -0.557 0.000 1.929 120 A HA -0.106 4.151 4.320 -0.104 0.000 0.216 120 A C 2.145 179.699 177.584 -0.049 0.000 1.176 120 A CA 1.203 53.045 52.037 -0.324 0.000 0.628 120 A CB -1.416 17.300 19.000 -0.473 0.000 0.816 120 A HN 0.635 nan 8.150 nan 0.000 0.444 121 F N 0.484 120.357 119.950 -0.128 0.000 2.216 121 F HA -0.021 4.442 4.527 -0.107 0.000 0.300 121 F C 1.482 177.295 175.800 0.023 0.000 1.085 121 F CA 1.231 59.211 58.000 -0.032 0.000 1.326 121 F CB -0.076 38.920 39.000 -0.006 0.000 1.027 121 F HN 0.113 nan 8.300 nan 0.000 0.497 122 L N -0.263 120.956 121.223 -0.005 0.000 2.591 122 L HA 0.239 4.516 4.340 -0.104 0.000 0.228 122 L C 1.598 178.437 176.870 -0.052 0.000 1.133 122 L CA 0.596 55.398 54.840 -0.063 0.000 0.880 122 L CB -0.860 41.214 42.059 0.025 0.000 1.033 122 L HN 0.379 nan 8.230 nan 0.000 0.450 123 G N 0.117 108.894 108.800 -0.039 0.000 2.137 123 G HA2 -0.209 3.688 3.960 -0.104 0.000 0.237 123 G HA3 -0.209 3.688 3.960 -0.104 0.000 0.237 123 G C 0.462 175.394 174.900 0.053 0.000 1.002 123 G CA -0.080 45.014 45.100 -0.010 0.000 0.702 123 G HN 0.506 nan 8.290 nan 0.000 0.515 124 G N -0.484 108.390 108.800 0.123 0.000 2.535 124 G HA2 0.802 4.699 3.960 -0.104 0.000 0.303 124 G HA3 0.802 4.699 3.960 -0.104 0.000 0.303 124 G C -0.098 174.969 174.900 0.277 0.000 1.237 124 G CA -0.032 45.188 45.100 0.199 0.000 0.986 124 G HN 1.014 nan 8.290 nan 0.000 0.494 125 K N -0.696 119.847 120.400 0.239 0.000 2.568 125 K HA 0.337 4.594 4.320 -0.104 0.000 0.273 125 K C -1.296 175.335 176.600 0.051 0.000 0.951 125 K CA -0.980 55.439 56.287 0.219 0.000 0.854 125 K CB 2.060 34.639 32.500 0.132 0.000 1.424 125 K HN 0.313 nan 8.250 nan 0.000 0.427 126 K N 2.044 122.437 120.400 -0.011 0.000 2.187 126 K HA 0.037 4.295 4.320 -0.104 0.000 0.242 126 K C -0.621 175.943 176.600 -0.060 0.000 1.179 126 K CA 0.011 56.220 56.287 -0.131 0.000 1.097 126 K CB -0.074 32.318 32.500 -0.181 0.000 1.634 126 K HN 0.577 nan 8.250 nan 0.000 0.335 127 D N 1.172 121.548 120.400 -0.040 0.000 2.501 127 D HA 0.011 4.588 4.640 -0.104 0.000 0.224 127 D C -0.292 175.992 176.300 -0.026 0.000 1.202 127 D CA -0.350 53.638 54.000 -0.021 0.000 0.829 127 D CB 0.205 41.006 40.800 0.002 0.000 1.023 127 D HN 0.318 nan 8.370 nan 0.000 0.499 128 K N -0.087 120.285 120.400 -0.047 0.000 2.575 128 K HA 0.469 4.726 4.320 -0.104 0.000 0.279 128 K C -0.667 175.881 176.600 -0.087 0.000 0.969 128 K CA -1.168 55.093 56.287 -0.043 0.000 0.868 128 K CB 1.445 33.942 32.500 -0.006 0.000 1.457 128 K HN 0.039 nan 8.250 nan 0.000 0.426 129 I N -0.265 120.255 120.570 -0.084 0.000 2.371 129 I HA 0.407 4.515 4.170 -0.104 0.000 0.290 129 I C -0.536 175.442 176.117 -0.232 0.000 1.028 129 I CA -0.812 60.409 61.300 -0.132 0.000 1.345 129 I CB 0.553 38.500 38.000 -0.089 0.000 1.407 129 I HN 0.483 nan 8.210 nan 0.000 0.501 130 I N 6.120 126.463 120.570 -0.380 0.000 2.312 130 I HA 0.240 4.347 4.170 -0.104 0.000 0.291 130 I C 0.003 175.839 176.117 -0.468 0.000 1.031 130 I CA 0.046 60.884 61.300 -0.770 0.000 1.293 130 I CB 1.021 38.586 38.000 -0.726 0.000 1.403 130 I HN 0.711 nan 8.210 nan 0.000 0.484 131 Q N 5.090 124.682 119.800 -0.348 0.000 2.325 131 Q HA 0.322 4.599 4.340 -0.104 0.000 0.270 131 Q C -0.638 175.394 176.000 0.054 0.000 1.020 131 Q CA -0.484 55.283 55.803 -0.061 0.000 0.785 131 Q CB 2.105 30.865 28.738 0.036 0.000 1.259 131 Q HN 0.617 nan 8.270 nan 0.000 0.452 132 T N 2.251 116.850 114.554 0.074 0.000 2.922 132 T HA 0.246 4.533 4.350 -0.104 0.000 0.285 132 T C -0.311 174.485 174.700 0.159 0.000 1.005 132 T CA -0.543 61.609 62.100 0.086 0.000 1.061 132 T CB 0.606 69.556 68.868 0.138 0.000 1.007 132 T HN 0.767 nan 8.240 nan 0.000 0.502 133 D N 1.410 121.852 120.400 0.068 0.000 2.478 133 D HA 0.307 4.885 4.640 -0.104 0.000 0.269 133 D C -0.943 175.310 176.300 -0.077 0.000 1.232 133 D CA -0.271 53.755 54.000 0.043 0.000 1.059 133 D CB 0.263 41.067 40.800 0.007 0.000 1.104 133 D HN 0.594 nan 8.370 nan 0.000 0.566 134 Y N -2.098 118.031 120.300 -0.284 0.000 2.524 134 Y HA 0.421 4.910 4.550 -0.101 0.000 0.347 134 Y C -1.023 174.763 175.900 -0.190 0.000 1.005 134 Y CA -0.805 57.048 58.100 -0.412 0.000 1.025 134 Y CB 2.479 40.398 38.460 -0.901 0.000 1.275 134 Y HN 0.361 nan 8.280 nan 0.000 0.460 135 T N 4.596 119.050 114.554 -0.167 0.000 2.767 135 T HA 0.415 4.703 4.350 -0.104 0.000 0.284 135 T C -1.014 173.760 174.700 0.124 0.000 0.973 135 T CA -0.532 61.566 62.100 -0.004 0.000 0.996 135 T CB 0.807 69.692 68.868 0.030 0.000 0.927 135 T HN 0.368 nan 8.240 nan 0.000 0.456 136 V N 3.984 123.947 119.914 0.081 0.000 2.406 136 V HA 0.242 4.300 4.120 -0.104 0.000 0.272 136 V C 0.745 176.837 176.094 -0.003 0.000 1.043 136 V CA -0.570 61.769 62.300 0.064 0.000 0.915 136 V CB 1.111 32.954 31.823 0.034 0.000 0.988 136 V HN 0.952 nan 8.190 nan 0.000 0.466 137 S N 4.555 120.248 115.700 -0.013 0.000 2.579 137 S HA 0.324 4.731 4.470 -0.104 0.000 0.275 137 S C 0.125 174.670 174.600 -0.092 0.000 1.345 137 S CA -0.260 57.867 58.200 -0.121 0.000 1.031 137 S CB 0.644 63.779 63.200 -0.107 0.000 0.892 137 S HN 0.672 nan 8.310 nan 0.000 0.529 138 I N 2.877 123.370 120.570 -0.127 0.000 2.517 138 I HA 0.123 4.231 4.170 -0.104 0.000 0.285 138 I C 0.078 176.165 176.117 -0.051 0.000 1.106 138 I CA 0.735 61.987 61.300 -0.080 0.000 1.402 138 I CB -0.034 37.912 38.000 -0.091 0.000 1.399 138 I HN 0.549 nan 8.210 nan 0.000 0.535 139 D N 5.568 125.953 120.400 -0.024 0.000 2.825 139 D HA 0.126 4.704 4.640 -0.104 0.000 0.327 139 D C -1.144 175.162 176.300 0.010 0.000 1.277 139 D CA -0.495 53.502 54.000 -0.005 0.000 0.950 139 D CB 1.345 42.147 40.800 0.003 0.000 1.438 139 D HN 0.410 nan 8.370 nan 0.000 0.526 140 E N 0.981 121.196 120.200 0.025 0.000 2.452 140 E HA 0.037 4.324 4.350 -0.104 0.000 0.261 140 E C -1.755 174.877 176.600 0.054 0.000 0.987 140 E CA -0.897 55.531 56.400 0.047 0.000 0.926 140 E CB 1.250 30.985 29.700 0.059 0.000 0.934 140 E HN 0.041 nan 8.360 nan 0.000 0.452 141 P HA -0.152 nan 4.420 nan 0.000 0.216 141 P C 0.937 178.212 177.300 -0.043 0.000 1.150 141 P CA 1.272 64.360 63.100 -0.020 0.000 0.837 141 P CB 0.059 31.721 31.700 -0.063 0.000 0.786 142 H N -0.735 118.334 119.070 -0.002 0.000 2.321 142 H HA -0.079 4.415 4.556 -0.104 0.000 0.300 142 H C 2.046 177.375 175.328 0.002 0.000 1.087 142 H CA 1.189 57.237 56.048 0.001 0.000 1.319 142 H CB -0.284 29.479 29.762 0.002 0.000 1.379 142 H HN 0.014 nan 8.280 nan 0.000 0.501 143 K N 1.214 121.692 120.400 0.130 0.000 2.044 143 K HA -0.142 4.116 4.320 -0.104 0.000 0.210 143 K C 2.254 178.879 176.600 0.042 0.000 1.049 143 K CA 1.220 57.549 56.287 0.070 0.000 0.927 143 K CB -0.338 32.193 32.500 0.052 0.000 0.713 143 K HN 0.297 nan 8.250 nan 0.000 0.443 144 M N -0.373 119.243 119.600 0.025 0.000 2.117 144 M HA -0.155 4.262 4.480 -0.104 0.000 0.262 144 M C 2.307 178.608 176.300 0.000 0.000 1.065 144 M CA 1.693 56.997 55.300 0.007 0.000 1.114 144 M CB -0.326 32.267 32.600 -0.011 0.000 1.361 144 M HN 0.135 nan 8.290 nan 0.000 0.408 145 A N 0.425 123.237 122.820 -0.013 0.000 1.930 145 A HA -0.026 4.231 4.320 -0.104 0.000 0.217 145 A C 2.381 179.968 177.584 0.006 0.000 1.175 145 A CA 1.802 53.829 52.037 -0.018 0.000 0.627 145 A CB -0.880 18.091 19.000 -0.048 0.000 0.815 145 A HN 0.486 nan 8.150 nan 0.000 0.443 146 A N 0.390 123.223 122.820 0.022 0.000 1.865 146 A HA -0.227 4.030 4.320 -0.104 0.000 0.217 146 A C 1.779 179.375 177.584 0.020 0.000 1.191 146 A CA 2.033 54.086 52.037 0.028 0.000 0.623 146 A CB -0.721 18.303 19.000 0.040 0.000 0.826 146 A HN 0.460 nan 8.150 nan 0.000 0.444 147 D N 0.085 120.499 120.400 0.023 0.000 2.104 147 D HA -0.087 4.491 4.640 -0.104 0.000 0.194 147 D C 2.233 178.543 176.300 0.015 0.000 0.994 147 D CA 1.655 55.669 54.000 0.023 0.000 0.830 147 D CB -0.592 40.232 40.800 0.041 0.000 0.959 147 D HN 0.433 nan 8.370 nan 0.000 0.452 148 A N 0.639 123.469 122.820 0.017 0.000 1.908 148 A HA -0.173 4.085 4.320 -0.104 0.000 0.218 148 A C 2.548 180.141 177.584 0.016 0.000 1.181 148 A CA 1.451 53.498 52.037 0.018 0.000 0.627 148 A CB -0.816 18.191 19.000 0.011 0.000 0.818 148 A HN 0.156 nan 8.150 nan 0.000 0.445 149 V N -0.303 119.618 119.914 0.012 0.000 2.237 149 V HA -0.317 3.741 4.120 -0.104 0.000 0.245 149 V C 2.742 178.840 176.094 0.007 0.000 1.046 149 V CA 2.464 64.771 62.300 0.011 0.000 1.007 149 V CB -0.838 30.991 31.823 0.011 0.000 0.638 149 V HN 0.719 nan 8.190 nan 0.000 0.445 150 Q N 0.072 119.872 119.800 0.000 0.000 2.133 150 Q HA -0.233 4.044 4.340 -0.104 0.000 0.208 150 Q C 1.898 177.887 176.000 -0.018 0.000 0.991 150 Q CA 2.252 58.047 55.803 -0.012 0.000 0.867 150 Q CB -0.556 28.171 28.738 -0.018 0.000 0.911 150 Q HN 0.676 nan 8.270 nan 0.000 0.417 151 I N 0.027 120.582 120.570 -0.026 0.000 2.179 151 I HA -0.304 3.804 4.170 -0.104 0.000 0.242 151 I C 2.454 178.628 176.117 0.095 0.000 1.088 151 I CA 1.639 62.933 61.300 -0.010 0.000 1.357 151 I CB -0.386 37.586 38.000 -0.048 0.000 1.051 151 I HN 0.266 nan 8.210 nan 0.000 0.409 152 K N 1.314 121.750 120.400 0.059 0.000 2.097 152 K HA -0.213 4.044 4.320 -0.104 0.000 0.206 152 K C 2.163 178.778 176.600 0.025 0.000 1.049 152 K CA 1.443 57.764 56.287 0.056 0.000 0.933 152 K CB 0.029 32.551 32.500 0.037 0.000 0.717 152 K HN 0.144 nan 8.250 nan 0.000 0.442 153 K N 0.328 120.734 120.400 0.010 0.000 2.057 153 K HA -0.080 4.177 4.320 -0.104 0.000 0.207 153 K C 1.607 178.189 176.600 -0.029 0.000 1.049 153 K CA 1.491 57.773 56.287 -0.009 0.000 0.931 153 K CB -0.025 32.469 32.500 -0.009 0.000 0.714 153 K HN 0.174 nan 8.250 nan 0.000 0.440 154 N N -0.407 118.278 118.700 -0.025 0.000 2.585 154 N HA -0.071 4.606 4.740 -0.104 0.000 0.188 154 N C 0.966 176.361 175.510 -0.191 0.000 1.102 154 N CA 1.268 54.274 53.050 -0.074 0.000 0.920 154 N CB 0.452 38.927 38.487 -0.020 0.000 0.963 154 N HN 0.468 nan 8.380 nan 0.000 0.447 155 G N -0.913 107.809 108.800 -0.130 0.000 2.179 155 G HA2 -0.244 3.654 3.960 -0.104 0.000 0.220 155 G HA3 -0.244 3.654 3.960 -0.104 0.000 0.220 155 G C -0.093 174.696 174.900 -0.185 0.000 0.990 155 G CA -0.540 44.455 45.100 -0.174 0.000 0.646 155 G HN 0.212 nan 8.290 nan 0.000 0.517 156 F N 1.628 121.567 119.950 -0.019 0.000 2.529 156 F HA 0.410 4.875 4.527 -0.104 0.000 0.365 156 F C 1.596 177.406 175.800 0.017 0.000 1.102 156 F CA 0.584 58.592 58.000 0.013 0.000 1.271 156 F CB 0.726 39.743 39.000 0.029 0.000 1.120 156 F HN 0.146 nan 8.300 nan 0.000 0.579 157 E N 2.633 122.955 120.200 0.203 0.000 2.481 157 E HA 0.239 4.527 4.350 -0.104 0.000 0.198 157 E C -0.347 176.323 176.600 0.117 0.000 1.027 157 E CA 0.243 56.715 56.400 0.119 0.000 0.900 157 E CB 0.437 30.182 29.700 0.075 0.000 0.993 157 E HN 0.428 nan 8.360 nan 0.000 0.482 158 I N 1.713 122.375 120.570 0.152 0.000 2.512 158 I HA 0.346 4.453 4.170 -0.104 0.000 0.287 158 I C -0.648 175.519 176.117 0.082 0.000 1.069 158 I CA -0.652 60.706 61.300 0.097 0.000 1.056 158 I CB 2.027 40.084 38.000 0.095 0.000 1.229 158 I HN -0.145 nan 8.210 nan 0.000 0.429 159 I N 5.400 125.996 120.570 0.042 0.000 2.412 159 I HA 0.384 4.491 4.170 -0.104 0.000 0.296 159 I C -0.170 175.943 176.117 -0.007 0.000 0.987 159 I CA -0.720 60.598 61.300 0.030 0.000 1.180 159 I CB 1.927 39.947 38.000 0.033 0.000 1.340 159 I HN 0.516 nan 8.210 nan 0.000 0.455 160 K N 6.112 126.507 120.400 -0.008 0.000 2.339 160 K HA 0.561 4.818 4.320 -0.104 0.000 0.264 160 K C -1.459 175.129 176.600 -0.020 0.000 0.986 160 K CA -0.488 55.782 56.287 -0.029 0.000 0.866 160 K CB 1.415 33.896 32.500 -0.032 0.000 1.103 160 K HN 0.430 nan 8.250 nan 0.000 0.441 161 V N 4.922 124.818 119.914 -0.031 0.000 2.394 161 V HA 0.269 4.326 4.120 -0.104 0.000 0.282 161 V C -0.166 175.896 176.094 -0.053 0.000 1.031 161 V CA -0.992 61.288 62.300 -0.032 0.000 0.881 161 V CB 1.300 33.106 31.823 -0.028 0.000 0.982 161 V HN 0.659 nan 8.190 nan 0.000 0.451 162 K N 4.722 125.078 120.400 -0.072 0.000 2.292 162 K HA 0.370 4.628 4.320 -0.104 0.000 0.290 162 K C -0.079 176.465 176.600 -0.095 0.000 1.083 162 K CA 0.064 56.285 56.287 -0.110 0.000 0.918 162 K CB 1.264 33.667 32.500 -0.161 0.000 1.089 162 K HN 0.672 nan 8.250 nan 0.000 0.473 163 V N -1.092 118.755 119.914 -0.111 0.000 3.369 163 V HA 0.931 4.989 4.120 -0.104 0.000 0.301 163 V C 0.865 176.825 176.094 -0.223 0.000 1.184 163 V CA -0.098 62.158 62.300 -0.073 0.000 1.013 163 V CB 1.411 33.277 31.823 0.072 0.000 1.230 163 V HN 0.787 nan 8.190 nan 0.000 0.464 164 G N -1.777 106.905 108.800 -0.196 0.000 2.321 164 G HA2 0.153 4.050 3.960 -0.104 0.000 0.174 164 G HA3 0.153 4.050 3.960 -0.104 0.000 0.174 164 G C 0.341 175.230 174.900 -0.018 0.000 1.008 164 G CA 0.137 44.991 45.100 -0.411 0.000 0.739 164 G HN 1.506 nan 8.290 nan 0.000 0.502 165 G N 0.595 109.498 108.800 0.172 0.000 2.531 165 G HA2 0.632 4.530 3.960 -0.104 0.000 0.253 165 G HA3 0.632 4.530 3.960 -0.104 0.000 0.253 165 G C 0.858 175.910 174.900 0.253 0.000 1.439 165 G CA 0.671 45.870 45.100 0.165 0.000 1.056 165 G HN 1.485 nan 8.290 nan 0.000 0.555 166 S N -0.914 114.873 115.700 0.144 0.000 2.573 166 S HA 0.073 4.480 4.470 -0.104 0.000 0.277 166 S C 1.404 176.041 174.600 0.062 0.000 1.346 166 S CA 0.309 58.568 58.200 0.099 0.000 1.034 166 S CB 1.467 64.699 63.200 0.053 0.000 0.879 166 S HN 0.770 nan 8.310 nan 0.000 0.528 167 K N 1.328 121.712 120.400 -0.028 0.000 2.074 167 K HA -0.245 4.012 4.320 -0.104 0.000 0.209 167 K C 2.006 178.568 176.600 -0.064 0.000 1.048 167 K CA 1.937 58.152 56.287 -0.120 0.000 0.926 167 K CB -0.349 32.054 32.500 -0.162 0.000 0.713 167 K HN 0.851 nan 8.250 nan 0.000 0.444 168 E N 0.215 120.395 120.200 -0.032 0.000 2.033 168 E HA -0.231 4.056 4.350 -0.104 0.000 0.199 168 E C 2.090 178.683 176.600 -0.011 0.000 1.011 168 E CA 1.448 57.837 56.400 -0.019 0.000 0.815 168 E CB -0.103 29.593 29.700 -0.006 0.000 0.755 168 E HN 0.234 nan 8.360 nan 0.000 0.451 169 L N 1.465 122.693 121.223 0.008 0.000 2.046 169 L HA -0.171 4.106 4.340 -0.104 0.000 0.208 169 L C 1.646 178.523 176.870 0.012 0.000 1.077 169 L CA 1.885 56.733 54.840 0.015 0.000 0.747 169 L CB -0.440 41.639 42.059 0.033 0.000 0.896 169 L HN 0.080 nan 8.230 nan 0.000 0.432 170 D N -1.296 119.129 120.400 0.042 0.000 2.178 170 D HA -0.124 4.454 4.640 -0.104 0.000 0.202 170 D C 2.291 178.575 176.300 -0.027 0.000 0.974 170 D CA 1.193 55.230 54.000 0.062 0.000 0.841 170 D CB 0.023 40.949 40.800 0.210 0.000 0.953 170 D HN 0.232 nan 8.370 nan 0.000 0.478 171 V N 0.517 120.393 119.914 -0.063 0.000 2.488 171 V HA -0.138 3.919 4.120 -0.104 0.000 0.246 171 V C 2.370 178.362 176.094 -0.170 0.000 1.046 171 V CA 1.241 63.460 62.300 -0.135 0.000 1.053 171 V CB -0.329 31.445 31.823 -0.082 0.000 0.679 171 V HN 0.179 nan 8.190 nan 0.000 0.458 172 E N 0.357 120.501 120.200 -0.094 0.000 2.085 172 E HA -0.258 4.030 4.350 -0.104 0.000 0.194 172 E C 2.437 178.964 176.600 -0.122 0.000 0.994 172 E CA 1.380 57.727 56.400 -0.089 0.000 0.801 172 E CB 0.004 29.676 29.700 -0.047 0.000 0.743 172 E HN 0.514 nan 8.360 nan 0.000 0.453 173 R N 0.078 120.517 120.500 -0.102 0.000 2.082 173 R HA -0.155 4.123 4.340 -0.104 0.000 0.234 173 R C 2.436 178.648 176.300 -0.147 0.000 1.136 173 R CA 1.638 57.679 56.100 -0.097 0.000 0.935 173 R CB -0.305 29.964 30.300 -0.051 0.000 0.842 173 R HN 0.246 nan 8.270 nan 0.000 0.430 174 I N 0.799 121.243 120.570 -0.209 0.000 2.226 174 I HA -0.265 3.842 4.170 -0.104 0.000 0.245 174 I C 2.493 178.365 176.117 -0.408 0.000 1.100 174 I CA 1.388 62.510 61.300 -0.297 0.000 1.374 174 I CB -0.997 36.779 38.000 -0.373 0.000 1.057 174 I HN 0.248 nan 8.210 nan 0.000 0.413 175 R N 0.620 120.802 120.500 -0.529 0.000 2.070 175 R HA -0.154 4.123 4.340 -0.104 0.000 0.232 175 R C 2.412 178.661 176.300 -0.085 0.000 1.138 175 R CA 1.465 57.375 56.100 -0.316 0.000 0.936 175 R CB -0.152 30.067 30.300 -0.136 0.000 0.839 175 R HN 0.173 nan 8.270 nan 0.000 0.429 176 M N 0.326 119.858 119.600 -0.113 0.000 2.144 176 M HA -0.235 4.183 4.480 -0.104 0.000 0.260 176 M C 2.329 178.586 176.300 -0.071 0.000 1.067 176 M CA 1.689 56.928 55.300 -0.102 0.000 1.095 176 M CB -0.397 32.100 32.600 -0.170 0.000 1.365 176 M HN 0.295 nan 8.290 nan 0.000 0.406 177 I N -0.846 119.680 120.570 -0.073 0.000 2.163 177 I HA -0.270 3.837 4.170 -0.104 0.000 0.240 177 I C 2.625 178.737 176.117 -0.008 0.000 1.081 177 I CA 1.031 62.307 61.300 -0.041 0.000 1.353 177 I CB -0.371 37.602 38.000 -0.046 0.000 1.054 177 I HN 0.197 nan 8.210 nan 0.000 0.407 178 R N 1.446 121.951 120.500 0.008 0.000 2.091 178 R HA -0.217 4.060 4.340 -0.104 0.000 0.238 178 R C 2.041 178.382 176.300 0.067 0.000 1.136 178 R CA 1.864 58.009 56.100 0.074 0.000 0.959 178 R CB -0.487 29.937 30.300 0.206 0.000 0.856 178 R HN 0.607 nan 8.270 nan 0.000 0.437 179 E N -1.534 118.701 120.200 0.058 0.000 2.435 179 E HA 0.025 4.312 4.350 -0.104 0.000 0.195 179 E C 0.868 177.480 176.600 0.020 0.000 1.029 179 E CA 0.830 57.256 56.400 0.043 0.000 0.865 179 E CB 0.158 29.886 29.700 0.046 0.000 0.833 179 E HN 0.261 nan 8.360 nan 0.000 0.510 180 A N 0.418 123.244 122.820 0.009 0.000 2.390 180 A HA 0.623 4.881 4.320 -0.104 0.000 0.232 180 A C 1.596 179.186 177.584 0.010 0.000 1.233 180 A CA 0.406 52.446 52.037 0.005 0.000 0.907 180 A CB 0.421 19.416 19.000 -0.008 0.000 0.967 180 A HN 0.340 nan 8.150 nan 0.000 0.512 181 A N -1.983 120.847 122.820 0.015 0.000 2.480 181 A HA 0.565 4.822 4.320 -0.104 0.000 0.191 181 A C 0.992 178.588 177.584 0.022 0.000 1.503 181 A CA 0.961 53.009 52.037 0.018 0.000 1.110 181 A CB 0.045 19.055 19.000 0.018 0.000 1.401 181 A HN 2.067 nan 8.150 nan 0.000 0.533 182 G N -0.600 108.215 108.800 0.025 0.000 2.423 182 G HA2 0.179 4.077 3.960 -0.104 0.000 0.684 182 G HA3 0.179 4.077 3.960 -0.104 0.000 0.684 182 G C -0.874 174.045 174.900 0.031 0.000 1.309 182 G CA 0.098 45.213 45.100 0.025 0.000 0.950 182 G HN -0.030 nan 8.290 nan 0.000 0.587 183 D N -0.615 119.800 120.400 0.025 0.000 2.469 183 D HA 0.189 4.767 4.640 -0.104 0.000 0.213 183 D C 2.322 178.634 176.300 0.020 0.000 1.135 183 D CA 1.111 55.126 54.000 0.026 0.000 0.834 183 D CB 0.641 41.450 40.800 0.016 0.000 1.009 183 D HN 0.512 nan 8.370 nan 0.000 0.507 184 S N -0.098 115.613 115.700 0.018 0.000 2.441 184 S HA 0.086 4.494 4.470 -0.104 0.000 0.224 184 S C 1.120 175.732 174.600 0.021 0.000 1.043 184 S CA -0.355 57.855 58.200 0.017 0.000 0.948 184 S CB 0.230 63.438 63.200 0.014 0.000 0.810 184 S HN 0.201 nan 8.310 nan 0.000 0.504 185 I N 3.895 124.479 120.570 0.025 0.000 2.662 185 I HA 0.042 4.150 4.170 -0.104 0.000 0.285 185 I C 0.509 176.641 176.117 0.026 0.000 1.161 185 I CA 0.130 61.449 61.300 0.030 0.000 1.415 185 I CB 0.803 38.824 38.000 0.035 0.000 1.385 185 I HN 0.285 nan 8.210 nan 0.000 0.552 186 T N 7.990 122.559 114.554 0.026 0.000 2.870 186 T HA 0.434 4.722 4.350 -0.104 0.000 0.300 186 T C -0.550 174.144 174.700 -0.010 0.000 0.989 186 T CA -0.632 61.473 62.100 0.008 0.000 1.139 186 T CB 0.398 69.276 68.868 0.017 0.000 0.920 186 T HN 0.448 nan 8.240 nan 0.000 0.537 187 L N 2.776 123.976 121.223 -0.038 0.000 2.401 187 L HA 0.834 5.111 4.340 -0.104 0.000 0.266 187 L C -0.462 176.330 176.870 -0.129 0.000 0.991 187 L CA -1.284 53.520 54.840 -0.059 0.000 0.818 187 L CB 1.819 43.864 42.059 -0.024 0.000 1.321 187 L HN 0.888 nan 8.230 nan 0.000 0.413 188 R N 2.790 123.193 120.500 -0.162 0.000 2.807 188 R HA 0.964 5.242 4.340 -0.104 0.000 0.276 188 R C -0.936 175.296 176.300 -0.112 0.000 0.979 188 R CA -0.880 55.070 56.100 -0.251 0.000 0.928 188 R CB 2.299 32.308 30.300 -0.486 0.000 1.191 188 R HN 0.921 nan 8.270 nan 0.000 0.471 189 I N -1.660 118.872 120.570 -0.063 0.000 2.892 189 I HA 0.646 4.753 4.170 -0.104 0.000 0.306 189 I C -1.370 174.733 176.117 -0.023 0.000 1.078 189 I CA -0.936 60.350 61.300 -0.022 0.000 1.032 189 I CB 2.613 40.629 38.000 0.027 0.000 1.229 189 I HN 0.578 nan 8.210 nan 0.000 0.435 190 D N 2.815 123.170 120.400 -0.076 0.000 2.763 190 D HA 0.560 5.137 4.640 -0.104 0.000 0.235 190 D C -0.099 176.060 176.300 -0.236 0.000 1.334 190 D CA -0.348 53.576 54.000 -0.126 0.000 0.950 190 D CB 2.395 43.137 40.800 -0.097 0.000 1.433 190 D HN 0.763 nan 8.370 nan 0.000 0.580 191 A N 3.437 126.034 122.820 -0.372 0.000 2.220 191 A HA 0.131 4.389 4.320 -0.104 0.000 0.211 191 A C 0.764 178.103 177.584 -0.408 0.000 1.176 191 A CA -0.036 51.630 52.037 -0.617 0.000 0.834 191 A CB -0.190 18.073 19.000 -1.229 0.000 0.868 191 A HN 0.672 nan 8.150 nan 0.000 0.488 192 N N 0.484 119.029 118.700 -0.259 0.000 2.699 192 N HA -0.240 4.438 4.740 -0.104 0.000 0.256 192 N C -0.333 175.087 175.510 -0.149 0.000 0.993 192 N CA 1.335 54.285 53.050 -0.167 0.000 0.759 192 N CB -1.418 36.993 38.487 -0.126 0.000 0.906 192 N HN 0.766 nan 8.380 nan 0.000 0.541 193 Q N -3.901 115.803 119.800 -0.160 0.000 2.460 193 Q HA -0.241 4.036 4.340 -0.104 0.000 0.248 193 Q C 1.353 177.281 176.000 -0.121 0.000 0.847 193 Q CA 1.081 56.826 55.803 -0.097 0.000 1.214 193 Q CB -1.765 26.956 28.738 -0.028 0.000 1.523 193 Q HN 0.681 nan 8.270 nan 0.000 0.602 194 G N -0.457 108.177 108.800 -0.277 0.000 2.408 194 G HA2 -0.137 3.760 3.960 -0.104 0.000 0.217 194 G HA3 -0.137 3.760 3.960 -0.104 0.000 0.217 194 G C 0.209 175.059 174.900 -0.084 0.000 1.150 194 G CA 0.342 45.286 45.100 -0.260 0.000 0.776 194 G HN 0.248 nan 8.290 nan 0.000 0.542 195 W N 1.274 122.582 121.300 0.013 0.000 2.359 195 W HA 0.587 5.186 4.660 -0.102 0.000 0.344 195 W C 0.766 177.295 176.519 0.015 0.000 1.170 195 W CA -1.571 55.781 57.345 0.012 0.000 1.296 195 W CB 0.329 29.794 29.460 0.009 0.000 1.197 195 W HN 0.113 nan 8.180 nan 0.000 0.618 196 S N -0.251 115.602 115.700 0.254 0.000 2.614 196 S HA 0.178 4.586 4.470 -0.104 0.000 0.265 196 S C 0.805 175.491 174.600 0.143 0.000 1.303 196 S CA -0.677 57.612 58.200 0.148 0.000 1.000 196 S CB 1.133 64.389 63.200 0.093 0.000 0.935 196 S HN 0.254 nan 8.310 nan 0.000 0.551 197 V N 1.044 121.016 119.914 0.096 0.000 2.324 197 V HA -0.163 3.894 4.120 -0.104 0.000 0.250 197 V C 2.816 178.938 176.094 0.047 0.000 1.060 197 V CA 2.516 64.863 62.300 0.078 0.000 1.042 197 V CB -1.290 30.562 31.823 0.049 0.000 0.650 197 V HN 0.978 nan 8.190 nan 0.000 0.450 198 E N 0.643 120.860 120.200 0.028 0.000 2.007 198 E HA -0.190 4.097 4.350 -0.104 0.000 0.194 198 E C 2.292 178.866 176.600 -0.044 0.000 0.999 198 E CA 2.285 58.682 56.400 -0.004 0.000 0.811 198 E CB -0.736 28.965 29.700 0.002 0.000 0.762 198 E HN 0.562 nan 8.360 nan 0.000 0.450 199 T N 0.686 115.214 114.554 -0.043 0.000 2.803 199 T HA -0.151 4.136 4.350 -0.104 0.000 0.269 199 T C 1.714 176.210 174.700 -0.341 0.000 1.052 199 T CA 1.273 63.283 62.100 -0.151 0.000 1.136 199 T CB -0.486 68.334 68.868 -0.081 0.000 0.864 199 T HN 0.342 nan 8.240 nan 0.000 0.467 200 A N 1.604 124.330 122.820 -0.156 0.000 1.835 200 A HA -0.045 4.213 4.320 -0.104 0.000 0.215 200 A C 2.254 179.696 177.584 -0.238 0.000 1.199 200 A CA 1.396 53.335 52.037 -0.163 0.000 0.615 200 A CB -0.894 18.235 19.000 0.217 0.000 0.838 200 A HN 0.495 nan 8.150 nan 0.000 0.444 201 I N -0.280 120.230 120.570 -0.100 0.000 2.194 201 I HA -0.310 3.797 4.170 -0.104 0.000 0.246 201 I C 2.528 178.569 176.117 -0.127 0.000 1.093 201 I CA 1.870 63.121 61.300 -0.081 0.000 1.355 201 I CB -0.480 37.497 38.000 -0.038 0.000 1.046 201 I HN 0.456 nan 8.210 nan 0.000 0.413 202 E N 0.137 120.240 120.200 -0.161 0.000 2.072 202 E HA -0.157 4.130 4.350 -0.104 0.000 0.191 202 E C 2.181 178.654 176.600 -0.212 0.000 0.985 202 E CA 1.790 58.097 56.400 -0.156 0.000 0.801 202 E CB -0.103 29.513 29.700 -0.140 0.000 0.750 202 E HN 0.471 nan 8.360 nan 0.000 0.452 203 T N 1.442 115.771 114.554 -0.375 0.000 2.821 203 T HA -0.059 4.228 4.350 -0.104 0.000 0.267 203 T C 1.925 176.434 174.700 -0.319 0.000 1.046 203 T CA 0.618 62.450 62.100 -0.447 0.000 1.139 203 T CB -0.071 68.251 68.868 -0.910 0.000 0.871 203 T HN 0.072 nan 8.240 nan 0.000 0.454 204 L N 1.362 122.406 121.223 -0.298 0.000 2.141 204 L HA -0.079 4.199 4.340 -0.104 0.000 0.209 204 L C 2.981 179.820 176.870 -0.051 0.000 1.094 204 L CA 1.407 56.174 54.840 -0.121 0.000 0.763 204 L CB -0.809 41.220 42.059 -0.049 0.000 0.908 204 L HN 0.469 nan 8.230 nan 0.000 0.437 205 T N -2.947 111.568 114.554 -0.064 0.000 2.937 205 T HA -0.087 4.201 4.350 -0.104 0.000 0.260 205 T C 1.802 176.494 174.700 -0.014 0.000 1.051 205 T CA 0.428 62.510 62.100 -0.030 0.000 1.141 205 T CB -0.376 68.472 68.868 -0.033 0.000 0.879 205 T HN 0.168 nan 8.240 nan 0.000 0.459 206 L N 0.049 121.254 121.223 -0.030 0.000 2.456 206 L HA 0.194 4.472 4.340 -0.104 0.000 0.224 206 L C 2.126 179.054 176.870 0.097 0.000 1.148 206 L CA 0.805 55.652 54.840 0.011 0.000 0.825 206 L CB -0.242 41.800 42.059 -0.028 0.000 0.937 206 L HN 0.301 nan 8.230 nan 0.000 0.450 207 L N -1.628 119.641 121.223 0.078 0.000 2.556 207 L HA -0.007 4.271 4.340 -0.104 0.000 0.226 207 L C 2.256 179.252 176.870 0.210 0.000 1.089 207 L CA 0.104 55.050 54.840 0.176 0.000 0.864 207 L CB -0.104 41.992 42.059 0.061 0.000 1.067 207 L HN 0.215 nan 8.230 nan 0.000 0.477 208 E N 1.712 121.970 120.200 0.098 0.000 2.114 208 E HA -0.236 4.051 4.350 -0.104 0.000 0.199 208 E C -0.637 175.984 176.600 0.034 0.000 1.008 208 E CA 1.729 58.163 56.400 0.057 0.000 0.810 208 E CB -0.578 29.134 29.700 0.020 0.000 0.739 208 E HN 0.302 nan 8.360 nan 0.000 0.456 209 P HA -0.185 nan 4.420 nan 0.000 0.217 209 P C 0.446 177.615 177.300 -0.220 0.000 1.148 209 P CA 1.385 64.385 63.100 -0.167 0.000 0.828 209 P CB -0.324 31.189 31.700 -0.312 0.000 0.783 210 Y N -0.882 119.410 120.300 -0.014 0.000 2.553 210 Y HA 0.082 4.569 4.550 -0.105 0.000 0.303 210 Y C 0.778 176.670 175.900 -0.014 0.000 1.194 210 Y CA 0.068 58.160 58.100 -0.013 0.000 1.305 210 Y CB -1.234 37.219 38.460 -0.011 0.000 1.045 210 Y HN -0.008 nan 8.280 nan 0.000 0.514 211 N N 1.195 119.944 118.700 0.080 0.000 2.608 211 N HA -0.223 4.454 4.740 -0.104 0.000 0.273 211 N C -0.932 174.601 175.510 0.038 0.000 1.133 211 N CA 0.540 53.614 53.050 0.041 0.000 0.726 211 N CB -1.289 37.211 38.487 0.021 0.000 0.890 211 N HN 0.574 nan 8.380 nan 0.000 0.548 212 I N -1.221 119.369 120.570 0.033 0.000 2.460 212 I HA 0.398 4.505 4.170 -0.104 0.000 0.298 212 I C 1.381 177.465 176.117 -0.055 0.000 0.989 212 I CA -0.612 60.684 61.300 -0.008 0.000 1.173 212 I CB 1.749 39.756 38.000 0.011 0.000 1.338 212 I HN 0.389 nan 8.210 nan 0.000 0.456 213 Q N 3.113 122.821 119.800 -0.154 0.000 2.046 213 Q HA -0.037 4.240 4.340 -0.104 0.000 0.200 213 Q C -0.570 175.298 176.000 -0.221 0.000 0.975 213 Q CA 1.835 57.496 55.803 -0.236 0.000 0.836 213 Q CB 0.060 28.547 28.738 -0.419 0.000 0.896 213 Q HN 0.950 nan 8.270 nan 0.000 0.428 214 H N -3.822 115.178 119.070 -0.117 0.000 2.987 214 H HA 0.395 4.894 4.556 -0.094 0.000 0.316 214 H C -1.870 173.419 175.328 -0.066 0.000 1.380 214 H CA -1.420 54.566 56.048 -0.103 0.000 1.160 214 H CB 0.647 30.301 29.762 -0.179 0.000 1.865 214 H HN 0.095 nan 8.280 nan 0.000 0.521 215 C N 1.828 121.234 119.300 0.177 0.000 2.345 215 C HA 0.535 4.933 4.460 -0.104 0.000 0.323 215 C C -0.353 174.686 174.990 0.081 0.000 1.276 215 C CA -0.211 58.884 59.018 0.128 0.000 1.543 215 C CB -0.184 27.653 27.740 0.161 0.000 2.211 215 C HN 0.858 nan 8.230 nan 0.000 0.493 216 E N 2.575 122.794 120.200 0.032 0.000 2.259 216 E HA 0.256 4.543 4.350 -0.104 0.000 0.281 216 E C -0.183 176.383 176.600 -0.057 0.000 1.027 216 E CA 0.150 56.535 56.400 -0.025 0.000 0.838 216 E CB 0.729 30.400 29.700 -0.049 0.000 1.066 216 E HN 0.758 nan 8.360 nan 0.000 0.401 217 E N 2.883 123.065 120.200 -0.031 0.000 2.359 217 E HA -0.194 4.094 4.350 -0.104 0.000 0.157 217 E C -1.948 174.604 176.600 -0.081 0.000 1.718 217 E CA -0.032 56.347 56.400 -0.034 0.000 0.620 217 E CB -0.084 29.584 29.700 -0.053 0.000 1.057 217 E HN 0.325 nan 8.360 nan 0.000 0.322 218 P HA -0.064 nan 4.420 nan 0.000 0.220 218 P C 0.655 177.977 177.300 0.037 0.000 1.152 218 P CA 1.448 64.552 63.100 0.008 0.000 0.812 218 P CB 0.121 32.001 31.700 0.299 0.000 0.792 219 V N -4.050 115.908 119.914 0.074 0.000 3.164 219 V HA 0.617 4.675 4.120 -0.104 0.000 0.313 219 V C 0.249 176.375 176.094 0.054 0.000 1.188 219 V CA -1.343 61.008 62.300 0.085 0.000 1.058 219 V CB 0.959 32.855 31.823 0.122 0.000 1.110 219 V HN -0.016 nan 8.190 nan 0.000 0.453 220 S N 0.784 116.521 115.700 0.061 0.000 2.573 220 S HA 0.025 4.432 4.470 -0.104 0.000 0.297 220 S C 1.473 176.125 174.600 0.087 0.000 1.280 220 S CA 0.615 58.852 58.200 0.062 0.000 1.061 220 S CB 0.173 63.411 63.200 0.063 0.000 0.812 220 S HN 1.094 nan 8.310 nan 0.000 0.500 221 R N 3.979 124.530 120.500 0.085 0.000 2.193 221 R HA -0.097 4.180 4.340 -0.104 0.000 0.229 221 R C 0.984 177.395 176.300 0.185 0.000 1.110 221 R CA 1.466 57.635 56.100 0.115 0.000 0.988 221 R CB -0.594 29.751 30.300 0.074 0.000 0.871 221 R HN 0.554 nan 8.270 nan 0.000 0.458 222 N N 1.081 119.869 118.700 0.146 0.000 2.396 222 N HA -0.013 4.665 4.740 -0.104 0.000 0.180 222 N C 0.942 176.528 175.510 0.126 0.000 1.028 222 N CA 0.831 53.974 53.050 0.154 0.000 0.893 222 N CB 0.141 38.684 38.487 0.094 0.000 0.967 222 N HN 0.325 nan 8.380 nan 0.000 0.440 223 L N 1.339 122.621 121.223 0.100 0.000 2.984 223 L HA 0.180 4.457 4.340 -0.104 0.000 0.246 223 L C 1.017 177.893 176.870 0.010 0.000 1.268 223 L CA -0.384 54.465 54.840 0.016 0.000 1.054 223 L CB -0.471 41.606 42.059 0.031 0.000 1.393 223 L HN 0.121 nan 8.230 nan 0.000 0.532 224 Y N -1.149 119.178 120.300 0.046 0.000 2.403 224 Y HA -0.194 4.302 4.550 -0.090 0.000 0.291 224 Y C 2.408 178.339 175.900 0.052 0.000 1.143 224 Y CA 1.147 59.278 58.100 0.052 0.000 1.257 224 Y CB -1.209 37.283 38.460 0.053 0.000 0.984 224 Y HN 0.302 nan 8.280 nan 0.000 0.550 225 T N -2.160 112.050 114.554 -0.574 0.000 2.962 225 T HA 0.079 4.367 4.350 -0.104 0.000 0.270 225 T C 1.795 176.418 174.700 -0.128 0.000 1.088 225 T CA 0.731 62.594 62.100 -0.395 0.000 1.127 225 T CB -0.519 68.080 68.868 -0.449 0.000 0.883 225 T HN 0.492 nan 8.240 nan 0.000 0.493 226 A N 0.576 123.350 122.820 -0.076 0.000 2.251 226 A HA 0.471 4.729 4.320 -0.104 0.000 0.209 226 A C 2.162 179.764 177.584 0.030 0.000 1.187 226 A CA -0.046 51.983 52.037 -0.012 0.000 0.823 226 A CB -0.668 18.332 19.000 0.001 0.000 0.846 226 A HN 0.520 nan 8.150 nan 0.000 0.486 227 L N -0.236 121.020 121.223 0.055 0.000 2.017 227 L HA -0.109 4.168 4.340 -0.104 0.000 0.208 227 L C -0.508 176.402 176.870 0.067 0.000 1.073 227 L CA 1.453 56.344 54.840 0.084 0.000 0.745 227 L CB -1.339 40.797 42.059 0.128 0.000 0.894 227 L HN 0.213 nan 8.230 nan 0.000 0.432 228 P HA -0.223 nan 4.420 nan 0.000 0.216 228 P C 1.402 178.723 177.300 0.035 0.000 1.150 228 P CA 1.388 64.517 63.100 0.048 0.000 0.837 228 P CB -0.026 31.700 31.700 0.044 0.000 0.786 229 K N -0.010 120.408 120.400 0.028 0.000 2.057 229 K HA -0.126 4.132 4.320 -0.104 0.000 0.207 229 K C 1.942 178.558 176.600 0.026 0.000 1.049 229 K CA 1.348 57.649 56.287 0.022 0.000 0.931 229 K CB -0.485 32.024 32.500 0.015 0.000 0.714 229 K HN 0.090 nan 8.250 nan 0.000 0.440 230 I N 0.469 121.062 120.570 0.038 0.000 2.286 230 I HA -0.213 3.895 4.170 -0.104 0.000 0.245 230 I C 2.728 178.870 176.117 0.042 0.000 1.104 230 I CA 0.789 62.115 61.300 0.044 0.000 1.397 230 I CB -0.345 37.696 38.000 0.069 0.000 1.072 230 I HN 0.230 nan 8.210 nan 0.000 0.417 231 R N 1.170 121.696 120.500 0.044 0.000 2.105 231 R HA -0.225 4.053 4.340 -0.104 0.000 0.239 231 R C 2.155 178.472 176.300 0.027 0.000 1.135 231 R CA 1.760 57.883 56.100 0.038 0.000 0.967 231 R CB -0.062 30.260 30.300 0.037 0.000 0.861 231 R HN 0.478 nan 8.270 nan 0.000 0.442 232 Q N -0.936 118.878 119.800 0.024 0.000 2.163 232 Q HA 0.040 4.317 4.340 -0.104 0.000 0.198 232 Q C 1.946 177.954 176.000 0.013 0.000 0.954 232 Q CA 1.077 56.891 55.803 0.017 0.000 0.851 232 Q CB 0.182 28.929 28.738 0.015 0.000 0.928 232 Q HN 0.390 nan 8.270 nan 0.000 0.459 233 A N -0.270 122.558 122.820 0.013 0.000 2.119 233 A HA -0.007 4.251 4.320 -0.104 0.000 0.217 233 A C 0.699 178.286 177.584 0.005 0.000 1.153 233 A CA 0.305 52.346 52.037 0.006 0.000 0.692 233 A CB 0.052 19.054 19.000 0.003 0.000 0.799 233 A HN 0.342 nan 8.150 nan 0.000 0.458 234 C N -2.076 117.232 119.300 0.013 0.000 2.507 234 C HA 0.612 5.009 4.460 -0.104 0.000 0.319 234 C C 1.500 176.501 174.990 0.019 0.000 1.208 234 C CA -0.730 58.296 59.018 0.014 0.000 1.619 234 C CB 1.588 29.342 27.740 0.023 0.000 2.230 234 C HN 0.682 nan 8.230 nan 0.000 0.492 235 R N 1.232 121.742 120.500 0.017 0.000 2.066 235 R HA 0.260 4.537 4.340 -0.104 0.000 0.224 235 R C 0.514 176.830 176.300 0.026 0.000 1.122 235 R CA 0.727 56.837 56.100 0.017 0.000 0.974 235 R CB -0.163 30.144 30.300 0.011 0.000 0.871 235 R HN 0.759 nan 8.270 nan 0.000 0.435 236 I N 3.427 124.016 120.570 0.033 0.000 2.906 236 I HA -0.060 4.047 4.170 -0.104 0.000 0.301 236 I C -1.954 174.195 176.117 0.053 0.000 1.221 236 I CA -1.165 60.162 61.300 0.045 0.000 1.435 236 I CB 0.276 38.310 38.000 0.057 0.000 1.345 236 I HN 0.089 nan 8.210 nan 0.000 0.558 237 P HA 0.180 nan 4.420 nan 0.000 0.271 237 P C -0.621 176.719 177.300 0.068 0.000 1.218 237 P CA -0.171 62.962 63.100 0.055 0.000 0.780 237 P CB 0.523 32.259 31.700 0.061 0.000 0.901 238 I N -0.554 120.041 120.570 0.042 0.000 2.441 238 I HA 0.633 4.740 4.170 -0.104 0.000 0.295 238 I C -0.608 175.504 176.117 -0.008 0.000 0.994 238 I CA -1.206 60.121 61.300 0.044 0.000 1.144 238 I CB 1.904 39.945 38.000 0.069 0.000 1.314 238 I HN 0.226 nan 8.210 nan 0.000 0.445 239 M N 5.940 125.520 119.600 -0.033 0.000 2.227 239 M HA 0.685 5.103 4.480 -0.104 0.000 0.335 239 M C -0.625 175.677 176.300 0.004 0.000 1.053 239 M CA -0.439 54.813 55.300 -0.081 0.000 0.973 239 M CB 1.558 34.001 32.600 -0.260 0.000 1.623 239 M HN 0.904 nan 8.290 nan 0.000 0.434 240 A N 3.751 126.625 122.820 0.091 0.000 2.362 240 A HA 0.289 4.547 4.320 -0.104 0.000 0.276 240 A C -0.195 177.430 177.584 0.068 0.000 1.153 240 A CA -0.359 51.747 52.037 0.115 0.000 0.813 240 A CB 0.318 19.446 19.000 0.213 0.000 1.081 240 A HN 0.973 nan 8.150 nan 0.000 0.507 241 D N 1.307 121.712 120.400 0.008 0.000 2.949 241 D HA 0.001 4.579 4.640 -0.104 0.000 0.247 241 D C 1.310 177.592 176.300 -0.031 0.000 1.552 241 D CA 0.531 54.513 54.000 -0.031 0.000 1.231 241 D CB -0.110 40.647 40.800 -0.072 0.000 0.990 241 D HN 0.486 nan 8.370 nan 0.000 0.270 242 E N 0.237 120.420 120.200 -0.027 0.000 2.219 242 E HA -0.065 4.222 4.350 -0.104 0.000 0.198 242 E C 1.979 178.573 176.600 -0.010 0.000 0.998 242 E CA 1.043 57.438 56.400 -0.009 0.000 0.818 242 E CB -0.101 29.599 29.700 0.001 0.000 0.741 242 E HN 0.042 nan 8.360 nan 0.000 0.477 243 S N -0.874 114.823 115.700 -0.005 0.000 2.527 243 S HA 0.008 4.415 4.470 -0.104 0.000 0.222 243 S C 0.516 175.066 174.600 -0.082 0.000 0.985 243 S CA 0.114 58.303 58.200 -0.018 0.000 0.921 243 S CB 0.142 63.371 63.200 0.047 0.000 0.772 243 S HN 0.343 nan 8.310 nan 0.000 0.529 244 C N 1.035 120.282 119.300 -0.088 0.000 2.362 244 C HA 0.553 4.950 4.460 -0.104 0.000 0.309 244 C C 1.323 176.219 174.990 -0.157 0.000 1.110 244 C CA -0.901 58.001 59.018 -0.193 0.000 1.485 244 C CB -1.495 26.042 27.740 -0.338 0.000 1.949 244 C HN 0.584 nan 8.230 nan 0.000 0.419 245 C N 3.397 122.628 119.300 -0.116 0.000 2.519 245 C HA 0.265 4.662 4.460 -0.104 0.000 0.297 245 C C 1.124 176.077 174.990 -0.061 0.000 1.414 245 C CA 0.401 59.385 59.018 -0.055 0.000 1.893 245 C CB -0.900 26.831 27.740 -0.014 0.000 2.134 245 C HN 0.964 nan 8.230 nan 0.000 0.580 246 N N 0.252 118.921 118.700 -0.053 0.000 2.741 246 N HA 0.258 4.936 4.740 -0.104 0.000 0.310 246 N C 0.640 176.090 175.510 -0.101 0.000 1.295 246 N CA 0.281 53.307 53.050 -0.039 0.000 0.893 246 N CB 0.212 38.734 38.487 0.058 0.000 1.247 246 N HN 0.181 nan 8.380 nan 0.000 0.596 247 S N -0.910 114.702 115.700 -0.147 0.000 2.382 247 S HA -0.144 4.264 4.470 -0.104 0.000 0.228 247 S C 1.412 175.873 174.600 -0.230 0.000 1.027 247 S CA 0.693 58.749 58.200 -0.238 0.000 0.991 247 S CB -0.963 62.048 63.200 -0.317 0.000 0.823 247 S HN 0.463 nan 8.310 nan 0.000 0.469 248 F N 2.832 122.747 119.950 -0.057 0.000 2.095 248 F HA -0.042 4.436 4.527 -0.082 0.000 0.298 248 F C 2.525 178.278 175.800 -0.078 0.000 1.104 248 F CA 1.462 59.435 58.000 -0.046 0.000 1.232 248 F CB -0.847 38.137 39.000 -0.027 0.000 0.987 248 F HN 0.163 nan 8.300 nan 0.000 0.475 249 D N 0.280 120.723 120.400 0.071 0.000 2.133 249 D HA -0.208 4.370 4.640 -0.104 0.000 0.195 249 D C 2.330 178.559 176.300 -0.119 0.000 0.997 249 D CA 1.595 55.548 54.000 -0.078 0.000 0.840 249 D CB -0.667 40.055 40.800 -0.129 0.000 0.947 249 D HN 0.286 nan 8.370 nan 0.000 0.452 250 A N 0.828 123.539 122.820 -0.182 0.000 1.873 250 A HA -0.209 4.048 4.320 -0.104 0.000 0.215 250 A C 2.159 179.763 177.584 0.033 0.000 1.186 250 A CA 1.805 53.699 52.037 -0.239 0.000 0.616 250 A CB -0.629 18.141 19.000 -0.384 0.000 0.823 250 A HN 0.252 nan 8.150 nan 0.000 0.442 251 E N -0.494 119.716 120.200 0.017 0.000 2.058 251 E HA -0.252 4.035 4.350 -0.104 0.000 0.194 251 E C 2.293 178.949 176.600 0.092 0.000 0.997 251 E CA 1.420 57.857 56.400 0.062 0.000 0.801 251 E CB -0.136 29.589 29.700 0.041 0.000 0.746 251 E HN 0.560 nan 8.360 nan 0.000 0.450 252 R N 0.026 120.575 120.500 0.082 0.000 2.081 252 R HA -0.121 4.156 4.340 -0.104 0.000 0.235 252 R C 2.458 178.834 176.300 0.127 0.000 1.131 252 R CA 1.219 57.377 56.100 0.096 0.000 0.960 252 R CB -0.150 30.181 30.300 0.052 0.000 0.856 252 R HN 0.246 nan 8.270 nan 0.000 0.436 253 L N 0.145 121.439 121.223 0.119 0.000 2.056 253 L HA -0.161 4.117 4.340 -0.104 0.000 0.207 253 L C 2.342 179.325 176.870 0.189 0.000 1.078 253 L CA 1.102 56.054 54.840 0.187 0.000 0.749 253 L CB -0.286 41.917 42.059 0.240 0.000 0.901 253 L HN 0.249 nan 8.230 nan 0.000 0.433 254 I N -0.529 120.157 120.570 0.194 0.000 2.179 254 I HA -0.337 3.770 4.170 -0.104 0.000 0.242 254 I C 2.669 178.846 176.117 0.100 0.000 1.088 254 I CA 1.263 62.645 61.300 0.135 0.000 1.357 254 I CB -0.226 37.857 38.000 0.137 0.000 1.051 254 I HN 0.326 nan 8.210 nan 0.000 0.409 255 Q N 1.175 121.037 119.800 0.104 0.000 2.112 255 Q HA -0.212 4.065 4.340 -0.104 0.000 0.206 255 Q C 1.928 177.980 176.000 0.087 0.000 0.987 255 Q CA 1.974 57.830 55.803 0.089 0.000 0.858 255 Q CB -0.143 28.652 28.738 0.095 0.000 0.905 255 Q HN 0.753 nan 8.270 nan 0.000 0.420 256 I N -2.752 117.882 120.570 0.107 0.000 3.861 256 I HA 0.169 4.277 4.170 -0.104 0.000 0.329 256 I C -0.604 175.563 176.117 0.084 0.000 1.321 256 I CA -0.184 61.174 61.300 0.096 0.000 1.126 256 I CB -0.102 37.969 38.000 0.120 0.000 1.018 256 I HN 0.138 nan 8.210 nan 0.000 0.407 257 Q N 1.226 121.073 119.800 0.079 0.000 2.443 257 Q HA -0.242 4.036 4.340 -0.104 0.000 0.337 257 Q C 1.246 177.286 176.000 0.067 0.000 1.401 257 Q CA 0.406 56.245 55.803 0.060 0.000 0.943 257 Q CB -0.954 27.809 28.738 0.042 0.000 1.177 257 Q HN 0.819 nan 8.270 nan 0.000 0.394 258 A N -0.737 122.141 122.820 0.098 0.000 2.016 258 A HA 0.162 4.419 4.320 -0.104 0.000 0.217 258 A C 0.925 178.561 177.584 0.086 0.000 1.162 258 A CA 1.236 53.342 52.037 0.115 0.000 0.662 258 A CB 0.233 19.344 19.000 0.184 0.000 0.812 258 A HN 0.988 nan 8.150 nan 0.000 0.450 259 C N -4.162 115.169 119.300 0.052 0.000 3.306 259 C HA 0.613 5.011 4.460 -0.104 0.000 0.335 259 C C 0.093 175.043 174.990 -0.066 0.000 1.382 259 C CA -0.397 58.629 59.018 0.013 0.000 1.254 259 C CB 0.709 28.476 27.740 0.045 0.000 1.555 259 C HN 0.296 nan 8.230 nan 0.000 0.463 260 D N 0.860 121.213 120.400 -0.078 0.000 2.277 260 D HA 0.131 4.708 4.640 -0.104 0.000 0.209 260 D C 0.863 177.047 176.300 -0.193 0.000 0.970 260 D CA 1.506 55.446 54.000 -0.101 0.000 0.874 260 D CB 0.552 41.327 40.800 -0.041 0.000 0.982 260 D HN 0.886 nan 8.370 nan 0.000 0.504 261 S N -0.635 114.925 115.700 -0.233 0.000 2.638 261 S HA 0.606 5.013 4.470 -0.104 0.000 0.274 261 S C -1.039 173.406 174.600 -0.257 0.000 1.157 261 S CA -0.924 57.091 58.200 -0.309 0.000 0.826 261 S CB 1.669 64.752 63.200 -0.195 0.000 1.139 261 S HN -0.147 nan 8.310 nan 0.000 0.474 262 F N 1.497 121.402 119.950 -0.075 0.000 2.507 262 F HA 0.597 5.114 4.527 -0.017 0.000 0.327 262 F C 0.446 176.186 175.800 -0.100 0.000 1.068 262 F CA -1.475 56.481 58.000 -0.074 0.000 0.965 262 F CB 1.327 40.299 39.000 -0.046 0.000 1.192 262 F HN 0.671 nan 8.300 nan 0.000 0.476 263 N N 2.756 121.528 118.700 0.120 0.000 2.501 263 N HA 0.243 4.920 4.740 -0.104 0.000 0.245 263 N C -1.515 174.004 175.510 0.016 0.000 0.974 263 N CA -0.407 52.655 53.050 0.019 0.000 0.941 263 N CB 0.693 39.154 38.487 -0.045 0.000 1.122 263 N HN 0.566 nan 8.380 nan 0.000 0.507 264 L N 3.513 124.758 121.223 0.037 0.000 2.290 264 L HA 0.446 4.724 4.340 -0.104 0.000 0.284 264 L C -0.477 176.418 176.870 0.042 0.000 1.078 264 L CA 0.240 55.096 54.840 0.027 0.000 0.815 264 L CB 0.289 42.377 42.059 0.048 0.000 1.162 264 L HN 0.383 nan 8.230 nan 0.000 0.435 265 K N 5.637 126.060 120.400 0.039 0.000 2.507 265 K HA 0.313 4.571 4.320 -0.104 0.000 0.251 265 K C 0.540 177.198 176.600 0.097 0.000 0.943 265 K CA -0.685 55.645 56.287 0.072 0.000 0.794 265 K CB 2.073 34.622 32.500 0.081 0.000 1.188 265 K HN 0.598 nan 8.250 nan 0.000 0.428 266 L N 0.803 122.070 121.223 0.073 0.000 2.079 266 L HA -0.232 4.046 4.340 -0.104 0.000 0.210 266 L C 2.097 179.023 176.870 0.094 0.000 1.081 266 L CA 1.565 56.440 54.840 0.059 0.000 0.752 266 L CB -0.628 41.443 42.059 0.020 0.000 0.896 266 L HN 0.692 nan 8.230 nan 0.000 0.433 267 S N 0.115 115.910 115.700 0.159 0.000 2.383 267 S HA -0.215 4.192 4.470 -0.104 0.000 0.229 267 S C 1.860 176.583 174.600 0.204 0.000 1.030 267 S CA 1.178 59.481 58.200 0.172 0.000 1.002 267 S CB -0.325 63.037 63.200 0.269 0.000 0.829 267 S HN 0.446 nan 8.310 nan 0.000 0.467 268 K N 1.622 122.170 120.400 0.247 0.000 2.155 268 K HA 0.040 4.297 4.320 -0.104 0.000 0.203 268 K C 2.131 178.778 176.600 0.079 0.000 1.052 268 K CA 1.319 57.708 56.287 0.170 0.000 0.948 268 K CB -0.206 32.375 32.500 0.135 0.000 0.728 268 K HN 0.584 nan 8.250 nan 0.000 0.448 269 S N -0.078 115.659 115.700 0.061 0.000 2.605 269 S HA 0.333 4.741 4.470 -0.104 0.000 0.217 269 S C 0.907 175.530 174.600 0.038 0.000 0.958 269 S CA 0.154 58.371 58.200 0.029 0.000 0.919 269 S CB 0.458 63.663 63.200 0.008 0.000 0.780 269 S HN 0.275 nan 8.310 nan 0.000 0.507 270 A N -0.425 122.424 122.820 0.048 0.000 2.847 270 A HA 0.244 4.502 4.320 -0.104 0.000 0.263 270 A C 1.162 178.788 177.584 0.070 0.000 1.391 270 A CA 0.778 52.843 52.037 0.047 0.000 0.866 270 A CB -1.849 17.169 19.000 0.029 0.000 1.057 270 A HN 2.263 nan 8.150 nan 0.000 0.673 271 G N -2.663 106.179 108.800 0.070 0.000 2.334 271 G HA2 0.306 4.204 3.960 -0.104 0.000 0.315 271 G HA3 0.306 4.204 3.960 -0.104 0.000 0.315 271 G C 0.345 175.276 174.900 0.052 0.000 1.284 271 G CA -0.234 44.919 45.100 0.088 0.000 0.985 271 G HN 0.780 nan 8.290 nan 0.000 0.504 272 I N 0.689 121.276 120.570 0.028 0.000 2.406 272 I HA -0.067 4.040 4.170 -0.104 0.000 0.249 272 I C 3.043 179.137 176.117 -0.038 0.000 1.122 272 I CA 1.914 63.138 61.300 -0.127 0.000 1.431 272 I CB -0.478 37.187 38.000 -0.558 0.000 1.087 272 I HN 0.659 nan 8.210 nan 0.000 0.424 273 T N 0.617 115.266 114.554 0.159 0.000 2.597 273 T HA -0.286 4.001 4.350 -0.104 0.000 0.267 273 T C 1.695 176.437 174.700 0.071 0.000 1.053 273 T CA 2.332 64.546 62.100 0.190 0.000 1.165 273 T CB -0.504 68.495 68.868 0.218 0.000 0.863 273 T HN 0.297 nan 8.240 nan 0.000 0.427 274 N N 0.760 119.487 118.700 0.045 0.000 2.354 274 N HA 0.118 4.795 4.740 -0.104 0.000 0.179 274 N C 1.847 177.342 175.510 -0.025 0.000 1.021 274 N CA 0.871 53.919 53.050 -0.004 0.000 0.887 274 N CB -0.333 38.151 38.487 -0.004 0.000 0.974 274 N HN 0.363 nan 8.380 nan 0.000 0.437 275 A N 0.487 123.299 122.820 -0.013 0.000 1.978 275 A HA -0.086 4.171 4.320 -0.104 0.000 0.220 275 A C 2.119 179.690 177.584 -0.023 0.000 1.170 275 A CA 0.924 52.949 52.037 -0.021 0.000 0.636 275 A CB -0.728 18.265 19.000 -0.012 0.000 0.810 275 A HN 0.365 nan 8.150 nan 0.000 0.448 276 L N -0.387 120.823 121.223 -0.022 0.000 2.083 276 L HA -0.208 4.069 4.340 -0.104 0.000 0.209 276 L C 2.387 179.244 176.870 -0.022 0.000 1.083 276 L CA 1.174 56.004 54.840 -0.017 0.000 0.752 276 L CB -0.644 41.408 42.059 -0.011 0.000 0.899 276 L HN 0.407 nan 8.230 nan 0.000 0.433 277 N N 0.459 119.137 118.700 -0.038 0.000 2.084 277 N HA -0.149 4.528 4.740 -0.104 0.000 0.190 277 N C 1.925 177.398 175.510 -0.061 0.000 1.030 277 N CA 1.408 54.422 53.050 -0.061 0.000 0.849 277 N CB -0.182 38.244 38.487 -0.102 0.000 1.012 277 N HN 0.314 nan 8.380 nan 0.000 0.423 278 I N 1.123 121.650 120.570 -0.071 0.000 2.208 278 I HA -0.264 3.843 4.170 -0.104 0.000 0.245 278 I C 2.067 178.193 176.117 0.015 0.000 1.097 278 I CA 0.983 62.240 61.300 -0.072 0.000 1.363 278 I CB -0.240 37.684 38.000 -0.127 0.000 1.051 278 I HN 0.066 nan 8.210 nan 0.000 0.413 279 I N 0.268 120.848 120.570 0.015 0.000 2.179 279 I HA -0.301 3.807 4.170 -0.104 0.000 0.242 279 I C 2.765 178.896 176.117 0.023 0.000 1.088 279 I CA 1.189 62.512 61.300 0.037 0.000 1.357 279 I CB -0.335 37.679 38.000 0.024 0.000 1.051 279 I HN 0.154 nan 8.210 nan 0.000 0.409 280 R N 1.419 121.919 120.500 0.001 0.000 2.094 280 R HA -0.186 4.091 4.340 -0.104 0.000 0.239 280 R C 2.205 178.498 176.300 -0.012 0.000 1.137 280 R CA 1.801 57.893 56.100 -0.013 0.000 0.943 280 R CB -0.656 29.631 30.300 -0.023 0.000 0.850 280 R HN 0.258 nan 8.270 nan 0.000 0.433 281 L N -0.182 121.046 121.223 0.007 0.000 2.012 281 L HA -0.194 4.083 4.340 -0.104 0.000 0.210 281 L C 2.610 179.512 176.870 0.054 0.000 1.073 281 L CA 1.550 56.409 54.840 0.032 0.000 0.748 281 L CB -0.749 41.345 42.059 0.060 0.000 0.891 281 L HN 0.406 nan 8.230 nan 0.000 0.431 282 A N -0.320 122.568 122.820 0.114 0.000 1.940 282 A HA -0.236 4.021 4.320 -0.104 0.000 0.219 282 A C 2.159 179.713 177.584 -0.049 0.000 1.176 282 A CA 1.811 53.890 52.037 0.071 0.000 0.631 282 A CB -0.438 18.650 19.000 0.147 0.000 0.814 282 A HN 0.481 nan 8.150 nan 0.000 0.446 283 E N -0.490 119.676 120.200 -0.058 0.000 2.031 283 E HA -0.226 4.061 4.350 -0.104 0.000 0.193 283 E C 2.261 178.692 176.600 -0.281 0.000 0.994 283 E CA 1.402 57.727 56.400 -0.125 0.000 0.800 283 E CB -0.231 29.422 29.700 -0.078 0.000 0.752 283 E HN 0.723 nan 8.360 nan 0.000 0.447 284 Q N -0.382 119.294 119.800 -0.207 0.000 2.297 284 Q HA -0.115 4.162 4.340 -0.104 0.000 0.208 284 Q C 1.362 177.166 176.000 -0.326 0.000 0.981 284 Q CA 1.182 56.841 55.803 -0.241 0.000 0.876 284 Q CB 0.059 28.737 28.738 -0.101 0.000 0.921 284 Q HN 0.164 nan 8.270 nan 0.000 0.446 285 A N -0.523 122.149 122.820 -0.246 0.000 2.500 285 A HA 0.076 4.333 4.320 -0.104 0.000 0.267 285 A C -0.589 176.953 177.584 -0.070 0.000 1.290 285 A CA -0.408 51.557 52.037 -0.120 0.000 0.928 285 A CB -0.033 18.941 19.000 -0.042 0.000 1.066 285 A HN 0.391 nan 8.150 nan 0.000 0.516 286 H N -1.212 117.839 119.070 -0.031 0.000 2.626 286 H HA -0.163 4.335 4.556 -0.097 0.000 0.317 286 H C -0.196 175.093 175.328 -0.065 0.000 1.140 286 H CA 1.284 57.309 56.048 -0.038 0.000 1.134 286 H CB -1.608 28.138 29.762 -0.028 0.000 1.486 286 H HN 0.573 nan 8.280 nan 0.000 0.417 287 M N 2.014 121.583 119.600 -0.052 0.000 2.149 287 M HA 0.262 4.679 4.480 -0.104 0.000 0.342 287 M C -2.057 174.180 176.300 -0.104 0.000 1.068 287 M CA -1.525 53.696 55.300 -0.131 0.000 0.991 287 M CB 2.035 34.443 32.600 -0.319 0.000 1.596 287 M HN -0.133 nan 8.290 nan 0.000 0.439 288 P HA 0.116 nan 4.420 nan 0.000 0.268 288 P C -1.022 176.267 177.300 -0.019 0.000 1.205 288 P CA -0.199 62.886 63.100 -0.026 0.000 0.771 288 P CB 0.739 32.492 31.700 0.088 0.000 0.858 289 V N 3.816 123.720 119.914 -0.016 0.000 2.555 289 V HA 0.311 4.368 4.120 -0.104 0.000 0.302 289 V C 0.321 176.415 176.094 0.001 0.000 1.038 289 V CA -0.522 61.794 62.300 0.026 0.000 0.887 289 V CB 1.550 33.402 31.823 0.048 0.000 0.991 289 V HN 0.546 nan 8.190 nan 0.000 0.434 290 Q N 3.321 123.136 119.800 0.025 0.000 2.307 290 Q HA 0.601 4.879 4.340 -0.104 0.000 0.262 290 Q C -1.436 174.548 176.000 -0.026 0.000 0.961 290 Q CA -0.470 55.316 55.803 -0.027 0.000 0.882 290 Q CB 1.958 30.680 28.738 -0.026 0.000 1.264 290 Q HN 0.589 nan 8.270 nan 0.000 0.446 291 V N 3.900 123.786 119.914 -0.046 0.000 2.465 291 V HA 0.693 4.751 4.120 -0.104 0.000 0.279 291 V C 0.618 176.839 176.094 0.211 0.000 1.045 291 V CA 0.229 62.610 62.300 0.134 0.000 0.938 291 V CB 1.005 33.014 31.823 0.311 0.000 0.986 291 V HN 0.964 nan 8.190 nan 0.000 0.467 292 G N 2.392 111.342 108.800 0.251 0.000 3.107 292 G HA2 0.899 4.797 3.960 -0.104 0.000 0.233 292 G HA3 0.899 4.797 3.960 -0.104 0.000 0.233 292 G C -0.302 174.751 174.900 0.254 0.000 1.168 292 G CA -0.075 45.219 45.100 0.323 0.000 0.801 292 G HN 1.174 nan 8.290 nan 0.000 0.605 293 G N -2.173 106.687 108.800 0.100 0.000 2.428 293 G HA2 0.506 4.404 3.960 -0.104 0.000 0.305 293 G HA3 0.506 4.404 3.960 -0.104 0.000 0.305 293 G C -0.988 173.764 174.900 -0.246 0.000 1.260 293 G CA -0.402 44.636 45.100 -0.104 0.000 0.853 293 G HN 0.408 nan 8.290 nan 0.000 0.480 294 F N -1.272 118.733 119.950 0.092 0.000 2.283 294 F HA 0.585 5.044 4.527 -0.115 0.000 0.190 294 F C 1.300 177.235 175.800 0.226 0.000 1.255 294 F CA -0.226 57.858 58.000 0.140 0.000 1.215 294 F CB 0.011 39.129 39.000 0.196 0.000 1.703 294 F HN 0.148 nan 8.300 nan 0.000 0.386 295 L N 0.623 122.141 121.223 0.491 0.000 3.141 295 L HA 0.303 4.581 4.340 -0.104 0.000 0.267 295 L C -0.676 176.489 176.870 0.492 0.000 1.281 295 L CA -0.005 55.085 54.840 0.418 0.000 1.037 295 L CB -0.587 41.670 42.059 0.329 0.000 1.407 295 L HN 0.113 nan 8.230 nan 0.000 0.566 296 E N -0.241 120.211 120.200 0.420 0.000 2.436 296 E HA 0.195 4.482 4.350 -0.104 0.000 0.262 296 E C 0.876 177.750 176.600 0.457 0.000 1.063 296 E CA 0.213 56.803 56.400 0.318 0.000 0.944 296 E CB 0.465 30.134 29.700 -0.051 0.000 0.950 296 E HN 0.342 nan 8.360 nan 0.000 0.444 297 S N 1.867 117.785 115.700 0.362 0.000 2.633 297 S HA 0.138 4.545 4.470 -0.104 0.000 0.257 297 S C 0.969 175.628 174.600 0.098 0.000 1.265 297 S CA -0.432 57.837 58.200 0.115 0.000 0.980 297 S CB 0.665 64.030 63.200 0.275 0.000 1.017 297 S HN 0.525 nan 8.310 nan 0.000 0.577 298 R N -0.572 119.896 120.500 -0.053 0.000 2.241 298 R HA -0.012 4.265 4.340 -0.104 0.000 0.224 298 R C 2.077 178.367 176.300 -0.018 0.000 1.101 298 R CA 0.956 57.061 56.100 0.007 0.000 0.995 298 R CB -0.785 29.497 30.300 -0.030 0.000 0.870 298 R HN 0.655 nan 8.270 nan 0.000 0.463 299 L N -0.192 120.989 121.223 -0.071 0.000 2.027 299 L HA -0.037 4.241 4.340 -0.104 0.000 0.206 299 L C 2.259 179.109 176.870 -0.034 0.000 1.074 299 L CA 1.802 56.567 54.840 -0.126 0.000 0.745 299 L CB -0.570 41.328 42.059 -0.268 0.000 0.898 299 L HN 0.165 nan 8.230 nan 0.000 0.433 300 G N -0.806 107.997 108.800 0.005 0.000 2.421 300 G HA2 -0.289 3.608 3.960 -0.104 0.000 0.216 300 G HA3 -0.289 3.608 3.960 -0.104 0.000 0.216 300 G C 1.296 176.069 174.900 -0.210 0.000 1.171 300 G CA 0.815 45.864 45.100 -0.085 0.000 0.775 300 G HN 0.389 nan 8.290 nan 0.000 0.543 301 F N 1.337 121.200 119.950 -0.146 0.000 2.451 301 F HA 0.041 4.508 4.527 -0.100 0.000 0.299 301 F C 2.918 178.473 175.800 -0.408 0.000 1.101 301 F CA 1.277 59.067 58.000 -0.350 0.000 1.436 301 F CB -0.231 38.543 39.000 -0.377 0.000 1.074 301 F HN 0.030 nan 8.300 nan 0.000 0.553 302 T N -0.442 114.062 114.554 -0.083 0.000 2.812 302 T HA -0.129 4.159 4.350 -0.104 0.000 0.264 302 T C 2.359 177.075 174.700 0.027 0.000 1.042 302 T CA 1.163 63.216 62.100 -0.079 0.000 1.140 302 T CB -0.455 68.399 68.868 -0.024 0.000 0.870 302 T HN 0.290 nan 8.240 nan 0.000 0.445 303 A N 1.676 124.515 122.820 0.032 0.000 1.877 303 A HA 0.108 4.366 4.320 -0.104 0.000 0.216 303 A C 2.670 180.268 177.584 0.022 0.000 1.186 303 A CA 1.930 54.008 52.037 0.067 0.000 0.620 303 A CB -1.254 17.751 19.000 0.008 0.000 0.822 303 A HN 0.493 nan 8.150 nan 0.000 0.443 304 A N -0.102 122.659 122.820 -0.098 0.000 1.892 304 A HA 0.028 4.286 4.320 -0.104 0.000 0.218 304 A C 2.528 180.117 177.584 0.007 0.000 1.188 304 A CA 2.620 54.610 52.037 -0.078 0.000 0.631 304 A CB -1.128 17.735 19.000 -0.228 0.000 0.822 304 A HN 1.171 nan 8.150 nan 0.000 0.447 305 A N -1.606 121.113 122.820 -0.169 0.000 1.898 305 A HA -0.173 4.085 4.320 -0.104 0.000 0.216 305 A C 2.045 179.620 177.584 -0.016 0.000 1.181 305 A CA 1.521 53.527 52.037 -0.052 0.000 0.620 305 A CB -0.926 17.941 19.000 -0.222 0.000 0.819 305 A HN 0.675 nan 8.150 nan 0.000 0.442 306 H N -0.646 118.440 119.070 0.026 0.000 2.352 306 H HA -0.106 4.384 4.556 -0.109 0.000 0.299 306 H C 2.267 177.660 175.328 0.107 0.000 1.097 306 H CA 1.913 58.019 56.048 0.097 0.000 1.311 306 H CB -0.326 29.500 29.762 0.106 0.000 1.377 306 H HN 0.298 nan 8.280 nan 0.000 0.504 307 V N 0.987 121.019 119.914 0.196 0.000 2.548 307 V HA -0.170 3.887 4.120 -0.104 0.000 0.249 307 V C 2.741 178.924 176.094 0.148 0.000 1.055 307 V CA 1.199 63.576 62.300 0.130 0.000 1.065 307 V CB -0.885 30.981 31.823 0.070 0.000 0.681 307 V HN 0.442 nan 8.190 nan 0.000 0.462 308 A N -0.298 122.641 122.820 0.200 0.000 2.076 308 A HA -0.117 4.141 4.320 -0.104 0.000 0.220 308 A C 1.966 179.662 177.584 0.186 0.000 1.160 308 A CA 1.397 53.589 52.037 0.258 0.000 0.653 308 A CB -0.481 18.781 19.000 0.437 0.000 0.801 308 A HN 0.554 nan 8.150 nan 0.000 0.455 309 L N -0.568 120.729 121.223 0.123 0.000 2.629 309 L HA 0.059 4.337 4.340 -0.104 0.000 0.230 309 L C 1.523 178.456 176.870 0.105 0.000 1.151 309 L CA -0.195 54.689 54.840 0.074 0.000 0.924 309 L CB 0.245 42.292 42.059 -0.021 0.000 1.137 309 L HN 0.185 nan 8.230 nan 0.000 0.457 310 V N -1.763 118.215 119.914 0.107 0.000 3.052 310 V HA 0.030 4.087 4.120 -0.104 0.000 0.254 310 V C 0.910 177.039 176.094 0.059 0.000 1.100 310 V CA 0.693 63.045 62.300 0.087 0.000 1.112 310 V CB 0.585 32.449 31.823 0.070 0.000 0.738 310 V HN 0.422 nan 8.190 nan 0.000 0.469 311 S N -1.361 114.371 115.700 0.054 0.000 2.533 311 S HA 0.404 4.811 4.470 -0.104 0.000 0.271 311 S C 0.022 174.638 174.600 0.027 0.000 1.143 311 S CA -0.684 57.536 58.200 0.033 0.000 0.891 311 S CB 1.976 65.189 63.200 0.023 0.000 1.105 311 S HN 0.099 nan 8.310 nan 0.000 0.468 312 K N 1.678 122.087 120.400 0.015 0.000 2.432 312 K HA 0.088 4.345 4.320 -0.104 0.000 0.196 312 K C 1.716 178.304 176.600 -0.019 0.000 1.038 312 K CA 1.014 57.304 56.287 0.005 0.000 0.986 312 K CB -0.162 32.341 32.500 0.005 0.000 0.782 312 K HN 0.624 nan 8.250 nan 0.000 0.485 313 T N 0.113 114.655 114.554 -0.019 0.000 3.035 313 T HA 0.104 4.392 4.350 -0.104 0.000 0.268 313 T C 0.396 175.054 174.700 -0.070 0.000 1.109 313 T CA 0.228 62.306 62.100 -0.038 0.000 1.119 313 T CB -0.032 68.821 68.868 -0.025 0.000 0.900 313 T HN 0.041 nan 8.240 nan 0.000 0.503 314 I N 1.831 122.366 120.570 -0.057 0.000 2.396 314 I HA 0.174 4.281 4.170 -0.104 0.000 0.289 314 I C 1.113 177.098 176.117 -0.220 0.000 1.056 314 I CA -0.491 60.742 61.300 -0.112 0.000 1.365 314 I CB 0.878 38.867 38.000 -0.018 0.000 1.407 314 I HN 0.366 nan 8.210 nan 0.000 0.509 315 C N 3.240 122.250 119.300 -0.484 0.000 4.150 315 C HA 0.357 4.754 4.460 -0.104 0.000 0.330 315 C C -0.291 174.118 174.990 -0.969 0.000 1.905 315 C CA -0.599 58.054 59.018 -0.607 0.000 1.724 315 C CB -1.281 26.125 27.740 -0.557 0.000 3.096 315 C HN 0.571 nan 8.230 nan 0.000 0.601 316 Y N 0.307 120.152 120.300 -0.759 0.000 2.524 316 Y HA 0.737 5.219 4.550 -0.113 0.000 0.344 316 Y C -0.562 174.722 175.900 -1.028 0.000 1.012 316 Y CA -1.082 56.642 58.100 -0.627 0.000 1.068 316 Y CB 1.075 39.422 38.460 -0.189 0.000 1.249 316 Y HN 0.202 nan 8.280 nan 0.000 0.468 317 Y N 0.263 120.523 120.300 -0.066 0.000 2.433 317 Y HA 0.389 4.879 4.550 -0.100 0.000 0.337 317 Y C -1.046 174.595 175.900 -0.432 0.000 1.026 317 Y CA -1.368 56.456 58.100 -0.460 0.000 1.037 317 Y CB 1.980 40.022 38.460 -0.697 0.000 1.245 317 Y HN 0.483 nan 8.280 nan 0.000 0.443 318 D N 2.664 122.858 120.400 -0.343 0.000 2.404 318 D HA 0.344 4.921 4.640 -0.104 0.000 0.267 318 D C -1.277 175.077 176.300 0.091 0.000 1.194 318 D CA -0.337 53.597 54.000 -0.110 0.000 0.910 318 D CB 0.131 40.924 40.800 -0.012 0.000 1.090 318 D HN 0.315 nan 8.370 nan 0.000 0.511 319 F N 1.652 121.573 119.950 -0.049 0.000 2.881 319 F HA 0.183 4.640 4.527 -0.117 0.000 0.343 319 F C 1.288 176.771 175.800 -0.528 0.000 1.233 319 F CA -0.850 56.934 58.000 -0.361 0.000 1.262 319 F CB 0.287 39.203 39.000 -0.140 0.000 0.980 319 F HN 0.275 nan 8.300 nan 0.000 0.506 320 D N -1.413 118.797 120.400 -0.317 0.000 2.216 320 D HA -0.123 4.454 4.640 -0.104 0.000 0.208 320 D C 1.751 177.722 176.300 -0.548 0.000 0.960 320 D CA 1.409 55.153 54.000 -0.426 0.000 0.861 320 D CB -1.055 39.337 40.800 -0.679 0.000 0.985 320 D HN 0.258 nan 8.370 nan 0.000 0.493 321 T N -0.630 113.604 114.554 -0.532 0.000 2.760 321 T HA -0.128 4.160 4.350 -0.104 0.000 0.269 321 T C -0.818 173.675 174.700 -0.344 0.000 1.047 321 T CA 1.192 63.057 62.100 -0.391 0.000 1.139 321 T CB -1.610 67.124 68.868 -0.223 0.000 0.855 321 T HN 0.148 nan 8.240 nan 0.000 0.471 322 P HA 0.066 nan 4.420 nan 0.000 0.218 322 P C 1.527 178.450 177.300 -0.628 0.000 1.149 322 P CA 0.713 63.268 63.100 -0.908 0.000 0.817 322 P CB -0.345 30.960 31.700 -0.658 0.000 0.785 323 L N -2.043 118.900 121.223 -0.467 0.000 2.450 323 L HA -0.070 4.208 4.340 -0.104 0.000 0.224 323 L C 2.050 178.908 176.870 -0.020 0.000 1.149 323 L CA 1.133 55.826 54.840 -0.245 0.000 0.816 323 L CB -0.843 41.143 42.059 -0.122 0.000 0.932 323 L HN 0.063 nan 8.230 nan 0.000 0.449 324 M N -1.537 118.072 119.600 0.015 0.000 2.495 324 M HA 0.106 4.523 4.480 -0.104 0.000 0.237 324 M C -0.113 176.344 176.300 0.261 0.000 1.131 324 M CA 0.041 55.425 55.300 0.140 0.000 1.032 324 M CB 0.229 32.875 32.600 0.076 0.000 1.513 324 M HN -0.075 nan 8.290 nan 0.000 0.488 325 F N 1.468 121.393 119.950 -0.041 0.000 2.471 325 F HA 0.044 4.508 4.527 -0.105 0.000 0.353 325 F C 1.617 177.411 175.800 -0.010 0.000 1.113 325 F CA -0.293 57.696 58.000 -0.019 0.000 1.262 325 F CB 0.274 39.261 39.000 -0.022 0.000 1.146 325 F HN 0.077 nan 8.300 nan 0.000 0.578 326 E N 1.156 121.426 120.200 0.116 0.000 2.204 326 E HA 0.095 4.383 4.350 -0.104 0.000 0.194 326 E C -0.185 176.469 176.600 0.089 0.000 0.989 326 E CA 0.849 57.294 56.400 0.074 0.000 0.824 326 E CB 0.239 29.957 29.700 0.030 0.000 0.756 326 E HN 0.554 nan 8.360 nan 0.000 0.477 327 A N 0.639 123.536 122.820 0.129 0.000 2.517 327 A HA 0.234 4.491 4.320 -0.104 0.000 0.297 327 A C -1.677 175.993 177.584 0.144 0.000 1.050 327 A CA -0.776 51.322 52.037 0.102 0.000 0.694 327 A CB 1.516 20.556 19.000 0.067 0.000 1.277 327 A HN -0.015 nan 8.150 nan 0.000 0.400 328 D N 3.542 123.979 120.400 0.062 0.000 2.411 328 D HA 0.408 4.985 4.640 -0.104 0.000 0.225 328 D C -1.385 174.874 176.300 -0.068 0.000 1.156 328 D CA -1.456 52.553 54.000 0.013 0.000 0.874 328 D CB 1.273 42.048 40.800 -0.041 0.000 1.034 328 D HN 0.272 nan 8.370 nan 0.000 0.502 329 P HA 0.048 nan 4.420 nan 0.000 0.255 329 P C 0.169 177.348 177.300 -0.202 0.000 1.248 329 P CA -0.145 62.727 63.100 -0.381 0.000 0.807 329 P CB 0.502 31.551 31.700 -1.085 0.000 1.150 330 V N 1.640 121.457 119.914 -0.161 0.000 2.583 330 V HA 0.205 4.263 4.120 -0.104 0.000 0.287 330 V C 0.838 176.810 176.094 -0.203 0.000 1.051 330 V CA -0.467 61.676 62.300 -0.263 0.000 1.010 330 V CB 1.044 32.706 31.823 -0.268 0.000 0.988 330 V HN 0.038 nan 8.190 nan 0.000 0.478 331 R N 3.106 123.459 120.500 -0.245 0.000 2.338 331 R HA 0.601 4.878 4.340 -0.104 0.000 0.317 331 R C 0.612 176.805 176.300 -0.178 0.000 0.968 331 R CA 0.756 56.755 56.100 -0.167 0.000 0.849 331 R CB 0.920 31.139 30.300 -0.135 0.000 1.128 331 R HN 1.074 nan 8.270 nan 0.000 0.448 332 G N 2.589 111.318 108.800 -0.118 0.000 2.512 332 G HA2 0.062 3.959 3.960 -0.104 0.000 0.254 332 G HA3 0.062 3.959 3.960 -0.104 0.000 0.254 332 G C 0.333 175.172 174.900 -0.102 0.000 1.199 332 G CA -0.393 44.648 45.100 -0.098 0.000 0.941 332 G HN 1.526 nan 8.290 nan 0.000 0.569 333 G N -1.177 107.569 108.800 -0.090 0.000 2.750 333 G HA2 0.267 4.165 3.960 -0.104 0.000 0.228 333 G HA3 0.267 4.165 3.960 -0.104 0.000 0.228 333 G C 0.503 175.352 174.900 -0.086 0.000 1.367 333 G CA 0.678 45.726 45.100 -0.086 0.000 0.871 333 G HN 2.453 nan 8.290 nan 0.000 0.560 334 I N -1.753 118.748 120.570 -0.115 0.000 2.752 334 I HA 0.553 4.660 4.170 -0.104 0.000 0.287 334 I C 0.870 176.909 176.117 -0.130 0.000 1.188 334 I CA -0.594 60.602 61.300 -0.173 0.000 1.427 334 I CB 1.020 38.857 38.000 -0.271 0.000 1.365 334 I HN 1.094 nan 8.210 nan 0.000 0.585 335 V N 6.811 126.639 119.914 -0.143 0.000 2.495 335 V HA 0.453 4.511 4.120 -0.104 0.000 0.298 335 V C -0.971 175.061 176.094 -0.102 0.000 1.031 335 V CA -0.541 61.731 62.300 -0.046 0.000 0.871 335 V CB 1.379 33.186 31.823 -0.028 0.000 0.988 335 V HN 0.648 nan 8.190 nan 0.000 0.432 336 Y N 5.370 125.646 120.300 -0.040 0.000 2.365 336 Y HA 0.490 4.978 4.550 -0.105 0.000 0.340 336 Y C 0.848 176.724 175.900 -0.040 0.000 1.016 336 Y CA -0.017 58.072 58.100 -0.019 0.000 1.196 336 Y CB 1.093 39.563 38.460 0.017 0.000 1.167 336 Y HN 0.685 nan 8.280 nan 0.000 0.509 337 Q N 1.865 121.690 119.800 0.041 0.000 2.293 337 Q HA 0.322 4.599 4.340 -0.104 0.000 0.216 337 Q C -0.619 175.352 176.000 -0.048 0.000 1.003 337 Q CA -1.253 54.543 55.803 -0.012 0.000 0.995 337 Q CB 1.028 29.739 28.738 -0.045 0.000 1.172 337 Q HN 0.585 nan 8.270 nan 0.000 0.518 338 Q N 0.277 120.028 119.800 -0.081 0.000 2.394 338 Q HA 0.208 4.486 4.340 -0.104 0.000 0.248 338 Q C -0.534 175.376 176.000 -0.149 0.000 0.992 338 Q CA -0.095 55.626 55.803 -0.137 0.000 0.888 338 Q CB 0.565 29.236 28.738 -0.111 0.000 1.257 338 Q HN 0.547 nan 8.270 nan 0.000 0.462 339 R N -0.023 120.338 120.500 -0.231 0.000 3.954 339 R HA -0.199 4.078 4.340 -0.104 0.000 0.422 339 R C 0.722 176.954 176.300 -0.114 0.000 1.091 339 R CA 0.401 56.396 56.100 -0.174 0.000 1.168 339 R CB -2.345 27.907 30.300 -0.081 0.000 1.752 339 R HN 1.233 nan 8.270 nan 0.000 0.547 340 G N 0.482 109.182 108.800 -0.166 0.000 2.160 340 G HA2 -0.316 3.582 3.960 -0.104 0.000 0.251 340 G HA3 -0.316 3.582 3.960 -0.104 0.000 0.251 340 G C 0.244 175.202 174.900 0.096 0.000 1.008 340 G CA 0.408 45.596 45.100 0.148 0.000 0.724 340 G HN 0.406 nan 8.290 nan 0.000 0.514 341 I N 1.178 121.743 120.570 -0.009 0.000 2.496 341 I HA 0.259 4.367 4.170 -0.104 0.000 0.285 341 I C 0.684 176.732 176.117 -0.114 0.000 1.080 341 I CA -0.422 60.838 61.300 -0.066 0.000 1.404 341 I CB 0.707 38.662 38.000 -0.076 0.000 1.403 341 I HN -0.054 nan 8.210 nan 0.000 0.539 342 I N 5.923 126.384 120.570 -0.182 0.000 2.412 342 I HA 0.344 4.451 4.170 -0.104 0.000 0.296 342 I C -0.014 175.966 176.117 -0.229 0.000 0.987 342 I CA -0.408 60.736 61.300 -0.260 0.000 1.180 342 I CB 1.546 39.386 38.000 -0.267 0.000 1.340 342 I HN 0.642 nan 8.210 nan 0.000 0.455 343 E N 4.608 124.677 120.200 -0.219 0.000 2.171 343 E HA 0.506 4.793 4.350 -0.104 0.000 0.271 343 E C -1.385 175.091 176.600 -0.208 0.000 0.916 343 E CA -0.607 55.681 56.400 -0.188 0.000 0.774 343 E CB 2.201 31.821 29.700 -0.134 0.000 1.128 343 E HN 0.344 nan 8.360 nan 0.000 0.403 344 V N 5.798 125.571 119.914 -0.236 0.000 2.509 344 V HA 0.290 4.348 4.120 -0.104 0.000 0.284 344 V C -2.092 173.910 176.094 -0.155 0.000 1.047 344 V CA -1.832 60.298 62.300 -0.282 0.000 0.952 344 V CB 1.097 32.659 31.823 -0.435 0.000 0.988 344 V HN 0.744 nan 8.190 nan 0.000 0.469 345 P HA 0.090 nan 4.420 nan 0.000 0.267 345 P C 0.180 177.581 177.300 0.169 0.000 1.200 345 P CA 0.154 63.279 63.100 0.041 0.000 0.772 345 P CB 0.772 32.521 31.700 0.081 0.000 0.855 346 E N -0.284 119.999 120.200 0.139 0.000 2.526 346 E HA 0.034 4.321 4.350 -0.104 0.000 0.208 346 E C 0.205 176.873 176.600 0.114 0.000 0.997 346 E CA -0.045 56.465 56.400 0.183 0.000 0.961 346 E CB 0.149 29.930 29.700 0.136 0.000 1.030 346 E HN 0.557 nan 8.360 nan 0.000 0.483 347 T N -1.719 112.887 114.554 0.087 0.000 2.828 347 T HA 0.550 4.838 4.350 -0.104 0.000 0.290 347 T C 0.585 175.304 174.700 0.031 0.000 1.019 347 T CA -0.490 61.636 62.100 0.044 0.000 1.031 347 T CB 1.497 70.380 68.868 0.025 0.000 1.001 347 T HN 0.080 nan 8.240 nan 0.000 0.531 348 A N 1.191 124.012 122.820 0.001 0.000 2.511 348 A HA 0.591 4.848 4.320 -0.104 0.000 0.242 348 A C 1.336 178.900 177.584 -0.034 0.000 1.069 348 A CA 0.376 52.399 52.037 -0.023 0.000 0.763 348 A CB -1.336 17.650 19.000 -0.025 0.000 1.001 348 A HN 2.338 nan 8.150 nan 0.000 0.498 349 G N 0.111 108.866 108.800 -0.076 0.000 2.568 349 G HA2 -0.166 3.732 3.960 -0.104 0.000 0.222 349 G HA3 -0.166 3.732 3.960 -0.104 0.000 0.222 349 G C 0.777 175.598 174.900 -0.133 0.000 1.321 349 G CA 0.029 45.071 45.100 -0.097 0.000 0.893 349 G HN 1.416 nan 8.290 nan 0.000 0.569 350 L N 1.112 122.281 121.223 -0.090 0.000 2.079 350 L HA 0.178 4.455 4.340 -0.104 0.000 0.210 350 L C 2.405 179.310 176.870 0.059 0.000 1.081 350 L CA 2.429 57.224 54.840 -0.076 0.000 0.752 350 L CB -0.743 41.320 42.059 0.006 0.000 0.896 350 L HN 2.534 nan 8.230 nan 0.000 0.433 351 G N -0.637 108.184 108.800 0.035 0.000 2.137 351 G HA2 -0.155 3.743 3.960 -0.104 0.000 0.237 351 G HA3 -0.155 3.743 3.960 -0.104 0.000 0.237 351 G C 0.031 174.925 174.900 -0.010 0.000 1.002 351 G CA 0.289 45.419 45.100 0.051 0.000 0.702 351 G HN 0.882 nan 8.290 nan 0.000 0.515 352 A N -1.685 121.089 122.820 -0.077 0.000 2.594 352 A HA 1.095 5.352 4.320 -0.104 0.000 0.295 352 A C 0.271 177.621 177.584 -0.390 0.000 1.071 352 A CA 0.239 52.155 52.037 -0.202 0.000 0.685 352 A CB 1.379 20.263 19.000 -0.194 0.000 1.285 352 A HN 2.028 nan 8.150 nan 0.000 0.405 353 G N -0.793 107.658 108.800 -0.582 0.000 2.706 353 G HA2 0.594 4.491 3.960 -0.104 0.000 0.307 353 G HA3 0.594 4.491 3.960 -0.104 0.000 0.307 353 G C -1.928 172.437 174.900 -0.893 0.000 1.307 353 G CA -0.469 44.016 45.100 -1.024 0.000 0.790 353 G HN 0.622 nan 8.290 nan 0.000 0.503 354 Y N -0.038 119.971 120.300 -0.485 0.000 2.420 354 Y HA 0.599 5.086 4.550 -0.106 0.000 0.334 354 Y C 0.769 176.615 175.900 -0.089 0.000 1.094 354 Y CA -0.595 57.389 58.100 -0.193 0.000 1.126 354 Y CB 1.890 40.328 38.460 -0.037 0.000 1.217 354 Y HN 0.488 nan 8.280 nan 0.000 0.462 355 Q N 2.471 122.321 119.800 0.083 0.000 2.414 355 Q HA -0.003 4.275 4.340 -0.104 0.000 0.288 355 Q C -0.535 175.547 176.000 0.137 0.000 1.086 355 Q CA 0.036 55.882 55.803 0.072 0.000 0.943 355 Q CB 0.426 29.192 28.738 0.046 0.000 1.282 355 Q HN 0.549 nan 8.270 nan 0.000 0.438 356 K N 1.571 122.027 120.400 0.093 0.000 2.448 356 K HA 0.052 4.310 4.320 -0.104 0.000 0.278 356 K C -0.240 176.426 176.600 0.110 0.000 1.009 356 K CA 0.405 56.748 56.287 0.094 0.000 0.995 356 K CB 0.248 32.787 32.500 0.065 0.000 0.917 356 K HN 0.771 nan 8.250 nan 0.000 0.481 357 D N -0.295 120.164 120.400 0.098 0.000 2.931 357 D HA -0.361 4.216 4.640 -0.104 0.000 0.228 357 D C 0.255 176.608 176.300 0.088 0.000 1.180 357 D CA 1.631 55.677 54.000 0.076 0.000 0.784 357 D CB -1.793 39.041 40.800 0.057 0.000 1.093 357 D HN 0.795 nan 8.370 nan 0.000 0.421 358 Y N 0.545 120.857 120.300 0.019 0.000 2.184 358 Y HA 0.059 4.546 4.550 -0.105 0.000 0.290 358 Y C 1.984 177.861 175.900 -0.038 0.000 1.129 358 Y CA 1.650 59.753 58.100 0.005 0.000 1.144 358 Y CB -0.383 38.094 38.460 0.028 0.000 0.995 358 Y HN 0.200 nan 8.280 nan 0.000 0.513 359 L N 0.205 121.314 121.223 -0.191 0.000 2.079 359 L HA -0.226 4.051 4.340 -0.104 0.000 0.210 359 L C 2.671 179.453 176.870 -0.147 0.000 1.081 359 L CA 1.719 56.335 54.840 -0.374 0.000 0.752 359 L CB -0.925 40.902 42.059 -0.388 0.000 0.896 359 L HN 0.413 nan 8.230 nan 0.000 0.433 360 S N -0.458 115.217 115.700 -0.042 0.000 2.474 360 S HA -0.082 4.325 4.470 -0.104 0.000 0.235 360 S C 1.819 176.407 174.600 -0.019 0.000 0.997 360 S CA 0.821 59.034 58.200 0.022 0.000 0.949 360 S CB -0.582 62.640 63.200 0.036 0.000 0.766 360 S HN 0.438 nan 8.310 nan 0.000 0.517 361 G N 0.446 109.190 108.800 -0.094 0.000 2.985 361 G HA2 0.372 4.269 3.960 -0.104 0.000 0.209 361 G HA3 0.372 4.269 3.960 -0.104 0.000 0.209 361 G C 0.085 174.907 174.900 -0.130 0.000 1.165 361 G CA -0.207 44.833 45.100 -0.100 0.000 0.776 361 G HN 0.364 nan 8.290 nan 0.000 0.541 362 L N 0.467 121.608 121.223 -0.137 0.000 2.343 362 L HA 0.342 4.620 4.340 -0.104 0.000 0.275 362 L C 0.438 177.295 176.870 -0.022 0.000 1.056 362 L CA -1.299 53.473 54.840 -0.113 0.000 0.804 362 L CB 1.742 43.724 42.059 -0.128 0.000 1.203 362 L HN 0.178 nan 8.230 nan 0.000 0.440 363 E N 4.300 124.457 120.200 -0.070 0.000 2.415 363 E HA 0.130 4.418 4.350 -0.104 0.000 0.260 363 E C -0.669 175.912 176.600 -0.031 0.000 1.016 363 E CA 0.059 56.404 56.400 -0.092 0.000 0.924 363 E CB 0.412 29.988 29.700 -0.206 0.000 0.961 363 E HN 0.543 nan 8.360 nan 0.000 0.459 364 K N 4.789 125.202 120.400 0.020 0.000 2.512 364 K HA 0.535 4.793 4.320 -0.104 0.000 0.263 364 K C -1.403 175.251 176.600 0.089 0.000 0.966 364 K CA -0.891 55.409 56.287 0.022 0.000 0.851 364 K CB 1.622 33.984 32.500 -0.230 0.000 1.395 364 K HN 0.562 nan 8.250 nan 0.000 0.440 365 I N 0.480 121.050 120.570 0.001 0.000 3.145 365 I HA 0.539 4.647 4.170 -0.104 0.000 0.313 365 I C -1.632 174.362 176.117 -0.205 0.000 1.122 365 I CA -0.964 60.281 61.300 -0.091 0.000 0.987 365 I CB 2.343 40.264 38.000 -0.131 0.000 1.236 365 I HN 0.900 nan 8.210 nan 0.000 0.453 366 C N 6.724 125.936 119.300 -0.146 0.000 2.516 366 C HA 0.551 4.949 4.460 -0.104 0.000 0.338 366 C C -1.096 173.839 174.990 -0.092 0.000 1.132 366 C CA -0.634 58.307 59.018 -0.128 0.000 1.310 366 C CB 0.478 28.155 27.740 -0.105 0.000 1.898 366 C HN 0.471 nan 8.230 nan 0.000 0.452 367 I N 6.505 127.031 120.570 -0.074 0.000 2.297 367 I HA 0.437 4.545 4.170 -0.104 0.000 0.291 367 I C 0.425 176.523 176.117 -0.031 0.000 1.033 367 I CA 0.461 61.734 61.300 -0.045 0.000 1.253 367 I CB -0.252 37.732 38.000 -0.027 0.000 1.396 367 I HN 0.940 nan 8.210 nan 0.000 0.476 368 N N 0.000 118.680 118.700 -0.033 0.000 1.763 368 N HA 0.000 4.677 4.740 -0.104 0.000 0.220 368 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 368 N CB 0.000 38.473 38.487 -0.024 0.000 1.341 368 N HN 0.000 nan 8.380 nan 0.000 0.667