REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3q4d_1_H 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 0.000 176.241 176.300 -0.098 0.000 1.140 1 M CA 0.000 55.213 55.300 -0.144 0.000 0.988 1 M CB 0.000 32.483 32.600 -0.194 0.000 1.302 2 I N 3.590 124.126 120.570 -0.056 0.000 2.474 2 I HA 0.374 4.543 4.170 -0.001 0.000 0.287 2 I C 0.330 176.437 176.117 -0.016 0.000 1.048 2 I CA -0.608 60.672 61.300 -0.035 0.000 1.383 2 I CB 0.945 38.932 38.000 -0.021 0.000 1.412 2 I HN 0.764 nan 8.210 nan 0.000 0.531 3 I N 5.829 126.393 120.570 -0.009 0.000 2.396 3 I HA 0.034 4.204 4.170 -0.001 0.000 0.289 3 I C 1.357 177.489 176.117 0.025 0.000 1.056 3 I CA 0.089 61.398 61.300 0.015 0.000 1.365 3 I CB 0.918 38.931 38.000 0.020 0.000 1.407 3 I HN 0.732 nan 8.210 nan 0.000 0.509 4 T N 1.740 116.319 114.554 0.043 0.000 3.018 4 T HA 0.125 4.475 4.350 -0.001 0.000 0.246 4 T C 0.333 175.047 174.700 0.023 0.000 1.026 4 T CA -0.107 62.010 62.100 0.028 0.000 1.081 4 T CB 0.296 69.178 68.868 0.024 0.000 0.970 4 T HN 0.688 nan 8.240 nan 0.000 0.475 5 Q N -0.025 119.809 119.800 0.057 0.000 2.426 5 Q HA 0.673 5.012 4.340 -0.001 0.000 0.278 5 Q C -1.913 174.163 176.000 0.127 0.000 1.007 5 Q CA -1.232 54.597 55.803 0.044 0.000 0.850 5 Q CB 2.382 31.091 28.738 -0.048 0.000 1.427 5 Q HN 0.207 nan 8.270 nan 0.000 0.391 6 V N 0.269 120.239 119.914 0.094 0.000 2.656 6 V HA 0.659 4.778 4.120 -0.001 0.000 0.307 6 V C -1.435 174.686 176.094 0.044 0.000 1.051 6 V CA -0.198 62.165 62.300 0.105 0.000 0.893 6 V CB 2.036 33.940 31.823 0.134 0.000 0.999 6 V HN 0.950 nan 8.190 nan 0.000 0.426 7 E N 4.748 124.974 120.200 0.043 0.000 2.195 7 E HA 0.684 5.033 4.350 -0.001 0.000 0.271 7 E C -1.443 175.096 176.600 -0.103 0.000 0.923 7 E CA -0.669 55.692 56.400 -0.065 0.000 0.790 7 E CB 2.360 32.054 29.700 -0.010 0.000 1.155 7 E HN 0.706 nan 8.360 nan 0.000 0.402 8 L N 2.858 123.930 121.223 -0.252 0.000 2.365 8 L HA 0.495 4.834 4.340 -0.001 0.000 0.273 8 L C -1.267 175.560 176.870 -0.071 0.000 1.000 8 L CA -0.667 54.095 54.840 -0.129 0.000 0.819 8 L CB 0.981 42.859 42.059 -0.301 0.000 1.284 8 L HN 0.520 nan 8.230 nan 0.000 0.418 9 Y N 1.038 121.452 120.300 0.191 0.000 2.425 9 Y HA 0.426 4.975 4.550 -0.001 0.000 0.344 9 Y C -0.239 175.739 175.900 0.130 0.000 0.969 9 Y CA -1.020 57.176 58.100 0.160 0.000 1.052 9 Y CB 1.876 40.325 38.460 -0.019 0.000 1.215 9 Y HN 0.335 nan 8.280 nan 0.000 0.451 10 K N 1.811 122.250 120.400 0.066 0.000 2.316 10 K HA 0.276 4.595 4.320 -0.001 0.000 0.289 10 K C -0.191 176.386 176.600 -0.039 0.000 1.070 10 K CA -0.284 55.948 56.287 -0.091 0.000 0.928 10 K CB 1.010 33.288 32.500 -0.370 0.000 1.039 10 K HN 0.522 nan 8.250 nan 0.000 0.480 11 S N 5.265 120.971 115.700 0.011 0.000 2.328 11 S HA 0.313 4.782 4.470 -0.001 0.000 0.204 11 S C -2.557 172.073 174.600 0.049 0.000 1.475 11 S CA -1.599 56.627 58.200 0.045 0.000 1.148 11 S CB 0.321 63.578 63.200 0.095 0.000 1.077 11 S HN 0.309 nan 8.310 nan 0.000 0.479 12 P HA 0.330 nan 4.420 nan 0.000 0.297 12 P C -0.661 176.662 177.300 0.037 0.000 1.342 12 P CA -0.493 62.600 63.100 -0.012 0.000 0.801 12 P CB 1.427 33.073 31.700 -0.090 0.000 0.920 13 V N 3.793 123.693 119.914 -0.023 0.000 2.604 13 V HA 0.484 4.603 4.120 -0.001 0.000 0.305 13 V C -0.262 175.736 176.094 -0.159 0.000 1.043 13 V CA -1.094 61.154 62.300 -0.086 0.000 0.888 13 V CB 1.871 33.569 31.823 -0.208 0.000 0.995 13 V HN 0.414 nan 8.190 nan 0.000 0.429 14 K N 5.145 125.484 120.400 -0.101 0.000 2.185 14 K HA 0.542 4.861 4.320 -0.001 0.000 0.271 14 K C -0.833 175.600 176.600 -0.279 0.000 1.013 14 K CA -0.591 55.505 56.287 -0.318 0.000 0.943 14 K CB 0.950 33.275 32.500 -0.292 0.000 0.998 14 K HN 0.818 nan 8.250 nan 0.000 0.468 15 L N 4.392 125.444 121.223 -0.286 0.000 2.357 15 L HA 0.220 4.559 4.340 -0.001 0.000 0.273 15 L C 1.344 178.175 176.870 -0.065 0.000 1.080 15 L CA -0.540 54.224 54.840 -0.125 0.000 0.803 15 L CB 1.314 43.335 42.059 -0.064 0.000 1.174 15 L HN 0.759 nan 8.230 nan 0.000 0.443 16 K N 0.793 121.199 120.400 0.009 0.000 1.978 16 K HA -0.089 4.230 4.320 -0.001 0.000 0.214 16 K C 0.102 176.716 176.600 0.022 0.000 1.049 16 K CA 1.249 57.550 56.287 0.023 0.000 0.939 16 K CB 0.063 32.597 32.500 0.057 0.000 0.721 16 K HN 0.488 nan 8.250 nan 0.000 0.441 17 E N 0.755 120.988 120.200 0.055 0.000 2.195 17 E HA 0.261 4.610 4.350 -0.001 0.000 0.271 17 E C -2.484 174.161 176.600 0.075 0.000 0.923 17 E CA -2.586 53.850 56.400 0.060 0.000 0.790 17 E CB 1.250 31.001 29.700 0.085 0.000 1.155 17 E HN 0.048 nan 8.360 nan 0.000 0.402 18 P HA 0.031 nan 4.420 nan 0.000 0.266 18 P C -0.480 176.917 177.300 0.162 0.000 1.195 18 P CA -0.029 63.120 63.100 0.082 0.000 0.768 18 P CB 0.281 32.008 31.700 0.045 0.000 0.838 19 F N 3.478 123.449 119.950 0.034 0.000 2.410 19 F HA 0.366 4.892 4.527 -0.001 0.000 0.349 19 F C 0.233 176.078 175.800 0.075 0.000 1.117 19 F CA -0.349 57.692 58.000 0.068 0.000 1.104 19 F CB 1.040 40.107 39.000 0.111 0.000 1.122 19 F HN 0.128 nan 8.300 nan 0.000 0.483 20 K N 8.552 128.685 120.400 -0.445 0.000 2.502 20 K HA 0.521 4.841 4.320 -0.001 0.000 0.254 20 K C -0.918 175.432 176.600 -0.416 0.000 0.947 20 K CA -0.612 55.496 56.287 -0.298 0.000 0.834 20 K CB 1.974 34.386 32.500 -0.147 0.000 1.112 20 K HN 0.668 nan 8.250 nan 0.000 0.427 21 I N -1.765 118.655 120.570 -0.249 0.000 3.170 21 I HA 0.372 4.541 4.170 -0.001 0.000 0.312 21 I C 1.382 177.451 176.117 -0.081 0.000 1.085 21 I CA -0.877 60.319 61.300 -0.174 0.000 0.999 21 I CB 2.003 39.953 38.000 -0.084 0.000 1.233 21 I HN 0.536 nan 8.210 nan 0.000 0.467 22 S N 1.562 117.210 115.700 -0.087 0.000 2.440 22 S HA -0.082 4.387 4.470 -0.001 0.000 0.238 22 S C 1.462 176.047 174.600 -0.024 0.000 1.010 22 S CA 0.948 59.105 58.200 -0.072 0.000 0.972 22 S CB -0.619 62.505 63.200 -0.126 0.000 0.774 22 S HN 0.713 nan 8.310 nan 0.000 0.501 23 L N 0.631 121.862 121.223 0.012 0.000 2.375 23 L HA 0.373 4.712 4.340 -0.001 0.000 0.215 23 L C 1.398 178.303 176.870 0.058 0.000 1.108 23 L CA 0.445 55.316 54.840 0.051 0.000 0.830 23 L CB -0.212 41.911 42.059 0.106 0.000 0.959 23 L HN 0.653 nan 8.230 nan 0.000 0.457 24 G N -0.533 108.298 108.800 0.051 0.000 2.324 24 G HA2 0.268 4.227 3.960 -0.001 0.000 0.293 24 G HA3 0.268 4.227 3.960 -0.001 0.000 0.293 24 G C -1.685 173.235 174.900 0.033 0.000 1.297 24 G CA -0.792 44.331 45.100 0.040 0.000 0.853 24 G HN -0.140 nan 8.290 nan 0.000 0.535 25 I N 0.312 120.897 120.570 0.024 0.000 2.530 25 I HA 0.585 4.754 4.170 -0.001 0.000 0.297 25 I C -0.491 175.649 176.117 0.039 0.000 1.011 25 I CA -0.836 60.482 61.300 0.030 0.000 1.107 25 I CB 2.019 40.030 38.000 0.018 0.000 1.285 25 I HN 0.255 nan 8.210 nan 0.000 0.436 26 L N 4.435 125.712 121.223 0.089 0.000 2.385 26 L HA 0.390 4.729 4.340 -0.001 0.000 0.273 26 L C 0.852 177.773 176.870 0.085 0.000 0.990 26 L CA -0.333 54.548 54.840 0.069 0.000 0.821 26 L CB 2.284 44.373 42.059 0.051 0.000 1.279 26 L HN 0.715 nan 8.230 nan 0.000 0.412 27 T N -3.088 111.501 114.554 0.059 0.000 3.037 27 T HA 0.199 4.549 4.350 -0.001 0.000 0.252 27 T C 0.636 175.194 174.700 -0.238 0.000 1.073 27 T CA 0.321 62.398 62.100 -0.038 0.000 1.091 27 T CB 0.040 68.903 68.868 -0.008 0.000 0.935 27 T HN 0.443 nan 8.240 nan 0.000 0.488 28 H N 0.211 119.248 119.070 -0.055 0.000 2.821 28 H HA 0.644 5.199 4.556 -0.001 0.000 0.373 28 H C -0.953 174.299 175.328 -0.126 0.000 1.165 28 H CA -0.994 54.990 56.048 -0.108 0.000 1.154 28 H CB 2.096 31.798 29.762 -0.100 0.000 1.765 28 H HN 0.259 nan 8.280 nan 0.000 0.549 29 A N 2.928 125.688 122.820 -0.100 0.000 2.666 29 A HA 0.085 4.404 4.320 -0.001 0.000 0.312 29 A C 0.094 177.660 177.584 -0.030 0.000 1.471 29 A CA -0.637 51.351 52.037 -0.081 0.000 1.134 29 A CB -0.741 18.122 19.000 -0.228 0.000 1.129 29 A HN 0.556 nan 8.150 nan 0.000 0.539 30 N N 3.291 121.989 118.700 -0.002 0.000 2.605 30 N HA 0.062 4.802 4.740 -0.001 0.000 0.258 30 N C -0.659 174.860 175.510 0.015 0.000 1.156 30 N CA 0.059 53.099 53.050 -0.017 0.000 1.008 30 N CB 0.479 38.932 38.487 -0.057 0.000 1.354 30 N HN 0.565 nan 8.380 nan 0.000 0.509 31 N N 0.257 118.986 118.700 0.049 0.000 2.476 31 N HA 0.398 5.138 4.740 -0.001 0.000 0.276 31 N C -0.250 175.308 175.510 0.080 0.000 1.204 31 N CA -0.433 52.668 53.050 0.085 0.000 0.974 31 N CB 1.405 39.983 38.487 0.150 0.000 1.204 31 N HN -0.014 nan 8.380 nan 0.000 0.543 32 V N 1.242 121.214 119.914 0.097 0.000 2.540 32 V HA 0.471 4.590 4.120 -0.001 0.000 0.302 32 V C -0.033 176.136 176.094 0.124 0.000 1.035 32 V CA -0.664 61.716 62.300 0.133 0.000 0.873 32 V CB 1.398 33.310 31.823 0.149 0.000 0.992 32 V HN 0.458 nan 8.190 nan 0.000 0.428 33 I N 4.534 125.193 120.570 0.149 0.000 2.437 33 I HA 0.581 4.750 4.170 -0.001 0.000 0.298 33 I C -0.703 175.497 176.117 0.139 0.000 0.984 33 I CA -0.842 60.531 61.300 0.121 0.000 1.214 33 I CB 2.070 40.042 38.000 -0.046 0.000 1.365 33 I HN 0.246 nan 8.210 nan 0.000 0.469 34 V N 6.276 126.212 119.914 0.035 0.000 2.531 34 V HA 0.483 4.602 4.120 -0.001 0.000 0.301 34 V C -0.279 175.743 176.094 -0.119 0.000 1.034 34 V CA -0.710 61.498 62.300 -0.153 0.000 0.865 34 V CB 1.940 33.426 31.823 -0.563 0.000 0.995 34 V HN 0.652 nan 8.190 nan 0.000 0.424 35 R N 4.813 125.248 120.500 -0.109 0.000 2.439 35 R HA 0.642 4.982 4.340 -0.001 0.000 0.310 35 R C -1.208 174.961 176.300 -0.219 0.000 0.955 35 R CA -0.575 55.363 56.100 -0.270 0.000 0.853 35 R CB 2.223 32.366 30.300 -0.261 0.000 1.171 35 R HN 0.606 nan 8.270 nan 0.000 0.449 36 I N 3.095 123.507 120.570 -0.264 0.000 2.359 36 I HA 0.270 4.439 4.170 -0.001 0.000 0.294 36 I C -0.199 175.787 176.117 -0.218 0.000 0.987 36 I CA -0.775 60.445 61.300 -0.133 0.000 1.225 36 I CB 1.249 39.209 38.000 -0.066 0.000 1.366 36 I HN 0.421 nan 8.210 nan 0.000 0.466 37 H N 2.696 121.742 119.070 -0.040 0.000 2.457 37 H HA 0.415 4.970 4.556 -0.001 0.000 0.335 37 H C 0.123 175.449 175.328 -0.003 0.000 1.115 37 H CA -0.380 55.657 56.048 -0.019 0.000 1.219 37 H CB 1.552 31.306 29.762 -0.014 0.000 1.471 37 H HN 0.610 nan 8.280 nan 0.000 0.491 38 T N -0.858 113.767 114.554 0.118 0.000 2.936 38 T HA 0.529 4.879 4.350 -0.001 0.000 0.282 38 T C 1.425 176.178 174.700 0.087 0.000 1.003 38 T CA -0.410 61.733 62.100 0.072 0.000 1.005 38 T CB 1.623 70.506 68.868 0.026 0.000 1.097 38 T HN 0.601 nan 8.240 nan 0.000 0.532 39 A N 1.239 124.089 122.820 0.049 0.000 1.933 39 A HA -0.019 4.301 4.320 -0.001 0.000 0.218 39 A C 2.455 180.078 177.584 0.064 0.000 1.175 39 A CA 1.870 53.934 52.037 0.044 0.000 0.628 39 A CB -1.441 17.571 19.000 0.021 0.000 0.814 39 A HN 1.202 nan 8.150 nan 0.000 0.444 40 S N -1.654 114.092 115.700 0.077 0.000 2.547 40 S HA 0.289 4.758 4.470 -0.001 0.000 0.235 40 S C 1.460 176.181 174.600 0.202 0.000 0.980 40 S CA 1.167 59.445 58.200 0.130 0.000 0.941 40 S CB -0.549 62.724 63.200 0.122 0.000 0.763 40 S HN 1.967 nan 8.310 nan 0.000 0.532 41 G N 0.519 109.425 108.800 0.176 0.000 2.157 41 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.239 41 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.239 41 G C -0.046 174.932 174.900 0.130 0.000 0.982 41 G CA 0.041 45.229 45.100 0.146 0.000 0.650 41 G HN 0.687 nan 8.290 nan 0.000 0.527 42 H N -0.415 118.668 119.070 0.023 0.000 2.629 42 H HA 0.510 5.065 4.556 -0.001 0.000 0.357 42 H C 0.285 175.568 175.328 -0.075 0.000 1.121 42 H CA 0.354 56.396 56.048 -0.011 0.000 1.406 42 H CB 1.168 30.923 29.762 -0.011 0.000 1.456 42 H HN 0.186 nan 8.280 nan 0.000 0.579 43 I N 1.527 122.078 120.570 -0.032 0.000 2.466 43 I HA 0.244 4.413 4.170 -0.001 0.000 0.289 43 I C 0.461 176.473 176.117 -0.175 0.000 1.026 43 I CA -0.577 60.582 61.300 -0.235 0.000 1.078 43 I CB 2.069 39.856 38.000 -0.356 0.000 1.249 43 I HN 0.552 nan 8.210 nan 0.000 0.429 44 G N 5.295 113.954 108.800 -0.234 0.000 2.372 44 G HA2 0.584 4.543 3.960 -0.001 0.000 0.323 44 G HA3 0.584 4.543 3.960 -0.001 0.000 0.323 44 G C -1.466 173.300 174.900 -0.223 0.000 1.152 44 G CA -0.222 44.802 45.100 -0.127 0.000 0.906 44 G HN 0.394 nan 8.290 nan 0.000 0.460 45 Y N 0.438 120.715 120.300 -0.039 0.000 2.387 45 Y HA 0.647 5.196 4.550 -0.001 0.000 0.330 45 Y C 0.868 176.765 175.900 -0.006 0.000 1.133 45 Y CA -0.100 57.997 58.100 -0.005 0.000 1.152 45 Y CB 2.673 41.147 38.460 0.024 0.000 1.215 45 Y HN 0.745 nan 8.280 nan 0.000 0.466 46 G N 1.496 110.385 108.800 0.148 0.000 2.696 46 G HA2 0.570 4.529 3.960 -0.001 0.000 0.295 46 G HA3 0.570 4.529 3.960 -0.001 0.000 0.295 46 G C -2.048 172.922 174.900 0.117 0.000 1.398 46 G CA -0.712 44.440 45.100 0.086 0.000 0.920 46 G HN 0.520 nan 8.290 nan 0.000 0.492 47 E N -1.157 119.107 120.200 0.107 0.000 2.367 47 E HA 0.650 4.999 4.350 -0.001 0.000 0.273 47 E C -0.885 175.760 176.600 0.074 0.000 0.903 47 E CA -0.897 55.581 56.400 0.130 0.000 0.764 47 E CB 2.467 32.291 29.700 0.207 0.000 1.252 47 E HN 0.927 nan 8.360 nan 0.000 0.446 48 C N 0.594 119.937 119.300 0.071 0.000 3.086 48 C HA 0.782 5.242 4.460 -0.001 0.000 0.311 48 C C -0.636 174.376 174.990 0.036 0.000 1.260 48 C CA -0.769 58.266 59.018 0.029 0.000 1.426 48 C CB 1.117 28.852 27.740 -0.009 0.000 1.826 48 C HN 0.505 nan 8.230 nan 0.000 0.474 49 S N 2.879 118.589 115.700 0.015 0.000 2.252 49 S HA 0.583 5.053 4.470 -0.001 0.000 0.187 49 S C -2.717 171.874 174.600 -0.014 0.000 1.587 49 S CA -0.671 57.580 58.200 0.085 0.000 1.215 49 S CB -0.124 63.225 63.200 0.249 0.000 1.085 49 S HN 0.751 nan 8.310 nan 0.000 0.466 50 P HA 0.131 nan 4.420 nan 0.000 0.264 50 P C -1.046 176.288 177.300 0.055 0.000 1.193 50 P CA 0.219 63.214 63.100 -0.175 0.000 0.763 50 P CB 0.040 31.680 31.700 -0.099 0.000 0.810 51 F N 3.104 123.074 119.950 0.033 0.000 2.382 51 F HA 0.309 4.835 4.527 -0.001 0.000 0.361 51 F C 1.600 177.435 175.800 0.057 0.000 1.109 51 F CA -0.408 57.625 58.000 0.054 0.000 1.031 51 F CB 0.979 39.938 39.000 -0.070 0.000 1.234 51 F HN 0.278 nan 8.300 nan 0.000 0.445 52 M N 1.107 120.743 119.600 0.061 0.000 2.144 52 M HA -0.191 4.288 4.480 -0.001 0.000 0.260 52 M C 2.107 178.472 176.300 0.109 0.000 1.067 52 M CA 2.310 57.651 55.300 0.067 0.000 1.095 52 M CB -0.285 32.321 32.600 0.011 0.000 1.365 52 M HN 0.666 nan 8.290 nan 0.000 0.406 53 T N -2.527 112.119 114.554 0.154 0.000 3.148 53 T HA 0.150 4.499 4.350 -0.001 0.000 0.253 53 T C 1.338 176.125 174.700 0.146 0.000 1.134 53 T CA 0.417 62.607 62.100 0.150 0.000 1.051 53 T CB -0.157 68.808 68.868 0.162 0.000 0.959 53 T HN 0.390 nan 8.240 nan 0.000 0.525 54 I N -0.968 119.688 120.570 0.143 0.000 4.046 54 I HA 0.208 4.378 4.170 -0.001 0.000 0.285 54 I C 2.069 178.125 176.117 -0.100 0.000 1.183 54 I CA -0.082 61.221 61.300 0.005 0.000 1.337 54 I CB 0.141 38.115 38.000 -0.044 0.000 1.478 54 I HN 0.136 nan 8.210 nan 0.000 0.452 55 H N 1.178 120.232 119.070 -0.027 0.000 2.436 55 H HA 0.126 4.681 4.556 -0.001 0.000 0.294 55 H C 1.512 176.833 175.328 -0.011 0.000 1.048 55 H CA 1.197 57.210 56.048 -0.059 0.000 1.353 55 H CB 0.053 29.739 29.762 -0.126 0.000 1.414 55 H HN 0.454 nan 8.280 nan 0.000 0.536 56 G N 0.402 109.281 108.800 0.131 0.000 2.160 56 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.251 56 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.251 56 G C -0.239 174.708 174.900 0.079 0.000 1.008 56 G CA 0.405 45.559 45.100 0.090 0.000 0.724 56 G HN 0.491 nan 8.290 nan 0.000 0.514 57 E N -0.543 119.708 120.200 0.085 0.000 2.359 57 E HA 0.723 5.072 4.350 -0.001 0.000 0.266 57 E C -0.003 176.609 176.600 0.019 0.000 0.920 57 E CA -0.327 56.095 56.400 0.037 0.000 0.788 57 E CB 2.045 31.742 29.700 -0.005 0.000 1.279 57 E HN 0.516 nan 8.360 nan 0.000 0.438 58 S N 0.070 115.773 115.700 0.005 0.000 2.704 58 S HA 0.314 4.784 4.470 -0.001 0.000 0.296 58 S C 0.790 175.385 174.600 -0.008 0.000 1.138 58 S CA -0.800 57.394 58.200 -0.010 0.000 0.875 58 S CB 1.385 64.579 63.200 -0.011 0.000 1.151 58 S HN 0.748 nan 8.310 nan 0.000 0.500 59 M N 0.802 120.391 119.600 -0.018 0.000 2.106 59 M HA -0.168 4.312 4.480 -0.001 0.000 0.259 59 M C 0.901 177.217 176.300 0.027 0.000 1.068 59 M CA 2.083 57.382 55.300 -0.001 0.000 1.100 59 M CB -0.604 31.975 32.600 -0.036 0.000 1.351 59 M HN 0.757 nan 8.290 nan 0.000 0.404 60 D N -0.201 120.199 120.400 0.001 0.000 2.097 60 D HA -0.148 4.491 4.640 -0.001 0.000 0.195 60 D C 2.002 178.343 176.300 0.067 0.000 0.989 60 D CA 2.292 56.304 54.000 0.021 0.000 0.827 60 D CB -0.572 40.222 40.800 -0.010 0.000 0.966 60 D HN 0.550 nan 8.370 nan 0.000 0.456 61 T N -0.521 114.059 114.554 0.044 0.000 2.821 61 T HA 0.005 4.354 4.350 -0.001 0.000 0.267 61 T C 2.157 176.880 174.700 0.039 0.000 1.046 61 T CA 1.427 63.552 62.100 0.042 0.000 1.139 61 T CB -0.307 68.584 68.868 0.039 0.000 0.871 61 T HN 0.085 nan 8.240 nan 0.000 0.454 62 A N 0.933 123.784 122.820 0.053 0.000 1.902 62 A HA 0.088 4.408 4.320 -0.001 0.000 0.217 62 A C 2.041 179.671 177.584 0.077 0.000 1.181 62 A CA 1.366 53.437 52.037 0.056 0.000 0.623 62 A CB -1.238 17.794 19.000 0.053 0.000 0.818 62 A HN 0.500 nan 8.150 nan 0.000 0.443 63 F N 0.735 120.659 119.950 -0.044 0.000 2.216 63 F HA -0.131 4.395 4.527 -0.001 0.000 0.300 63 F C 1.905 177.637 175.800 -0.113 0.000 1.085 63 F CA 1.484 59.450 58.000 -0.057 0.000 1.326 63 F CB 0.002 38.967 39.000 -0.059 0.000 1.027 63 F HN 0.200 nan 8.300 nan 0.000 0.497 64 I N -1.770 118.745 120.570 -0.090 0.000 2.429 64 I HA -0.150 4.020 4.170 -0.001 0.000 0.247 64 I C 2.209 177.930 176.117 -0.661 0.000 1.099 64 I CA 0.677 61.780 61.300 -0.329 0.000 1.422 64 I CB -0.978 36.899 38.000 -0.204 0.000 1.112 64 I HN -0.157 nan 8.210 nan 0.000 0.430 65 V N 1.954 121.629 119.914 -0.399 0.000 2.392 65 V HA -0.214 3.906 4.120 -0.001 0.000 0.249 65 V C 2.761 178.706 176.094 -0.249 0.000 1.059 65 V CA 2.216 64.343 62.300 -0.289 0.000 1.051 65 V CB -1.530 30.307 31.823 0.024 0.000 0.658 65 V HN 0.575 nan 8.190 nan 0.000 0.455 66 G N -0.777 107.930 108.800 -0.154 0.000 2.503 66 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.221 66 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.221 66 G C 1.479 176.314 174.900 -0.109 0.000 1.131 66 G CA 1.065 46.166 45.100 0.002 0.000 0.756 66 G HN 0.582 nan 8.290 nan 0.000 0.572 67 Q N -0.796 118.823 119.800 -0.301 0.000 2.119 67 Q HA -0.107 4.232 4.340 -0.001 0.000 0.201 67 Q C 2.376 178.290 176.000 -0.143 0.000 0.972 67 Q CA 1.229 56.875 55.803 -0.261 0.000 0.847 67 Q CB -0.263 28.261 28.738 -0.358 0.000 0.903 67 Q HN 0.613 nan 8.270 nan 0.000 0.433 68 Y N 0.944 121.179 120.300 -0.109 0.000 2.128 68 Y HA -0.229 4.320 4.550 -0.001 0.000 0.284 68 Y C 2.103 177.905 175.900 -0.164 0.000 1.154 68 Y CA 0.779 58.813 58.100 -0.111 0.000 1.149 68 Y CB -0.839 37.565 38.460 -0.093 0.000 0.976 68 Y HN 0.070 nan 8.280 nan 0.000 0.505 69 L N -0.665 120.491 121.223 -0.111 0.000 1.994 69 L HA -0.230 4.110 4.340 -0.001 0.000 0.208 69 L C 2.759 179.413 176.870 -0.359 0.000 1.071 69 L CA 1.259 55.876 54.840 -0.372 0.000 0.745 69 L CB -1.195 40.367 42.059 -0.828 0.000 0.892 69 L HN 0.210 nan 8.230 nan 0.000 0.431 70 A N 0.345 123.001 122.820 -0.274 0.000 1.884 70 A HA -0.328 3.991 4.320 -0.001 0.000 0.219 70 A C 2.312 179.884 177.584 -0.019 0.000 1.197 70 A CA 2.451 54.484 52.037 -0.006 0.000 0.637 70 A CB -0.611 18.467 19.000 0.130 0.000 0.827 70 A HN 0.264 nan 8.150 nan 0.000 0.450 71 K N -0.802 119.583 120.400 -0.026 0.000 2.059 71 K HA -0.143 4.176 4.320 -0.001 0.000 0.212 71 K C 1.924 178.510 176.600 -0.023 0.000 1.050 71 K CA 1.760 58.039 56.287 -0.012 0.000 0.927 71 K CB -0.730 31.774 32.500 0.007 0.000 0.714 71 K HN 0.448 nan 8.250 nan 0.000 0.447 72 G N -0.285 108.489 108.800 -0.044 0.000 2.448 72 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.218 72 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.218 72 G C 1.318 176.192 174.900 -0.044 0.000 1.135 72 G CA 0.532 45.604 45.100 -0.048 0.000 0.784 72 G HN 0.233 nan 8.290 nan 0.000 0.543 73 L N 0.839 122.034 121.223 -0.047 0.000 2.418 73 L HA 0.178 4.517 4.340 -0.001 0.000 0.218 73 L C 0.529 177.401 176.870 0.003 0.000 1.125 73 L CA -0.324 54.505 54.840 -0.018 0.000 0.835 73 L CB -0.165 41.898 42.059 0.007 0.000 0.953 73 L HN 0.062 nan 8.230 nan 0.000 0.454 74 I N 1.299 121.872 120.570 0.005 0.000 2.662 74 I HA 0.007 4.176 4.170 -0.001 0.000 0.285 74 I C 1.453 177.568 176.117 -0.003 0.000 1.161 74 I CA 1.194 62.498 61.300 0.007 0.000 1.415 74 I CB -0.279 37.724 38.000 0.005 0.000 1.385 74 I HN 0.385 nan 8.210 nan 0.000 0.552 75 G N 4.509 113.308 108.800 -0.003 0.000 2.213 75 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.236 75 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.236 75 G C 0.415 175.306 174.900 -0.015 0.000 0.991 75 G CA 0.264 45.359 45.100 -0.009 0.000 0.629 75 G HN 0.828 nan 8.290 nan 0.000 0.517 76 T N -1.347 113.197 114.554 -0.016 0.000 2.824 76 T HA 0.652 5.001 4.350 -0.001 0.000 0.277 76 T C 0.474 175.154 174.700 -0.033 0.000 0.975 76 T CA 0.589 62.675 62.100 -0.024 0.000 0.966 76 T CB 1.846 70.700 68.868 -0.024 0.000 1.054 76 T HN 1.034 nan 8.240 nan 0.000 0.533 77 S N -0.236 115.437 115.700 -0.046 0.000 2.430 77 S HA 0.206 4.675 4.470 -0.001 0.000 0.289 77 S C 1.640 176.192 174.600 -0.080 0.000 1.143 77 S CA -0.707 57.452 58.200 -0.069 0.000 1.067 77 S CB -0.773 62.381 63.200 -0.077 0.000 0.964 77 S HN 0.955 nan 8.310 nan 0.000 0.485 78 C N 5.181 124.425 119.300 -0.093 0.000 2.430 78 C HA 0.074 4.534 4.460 -0.001 0.000 0.288 78 C C 1.974 176.882 174.990 -0.137 0.000 1.448 78 C CA 0.051 59.010 59.018 -0.098 0.000 1.784 78 C CB -1.861 25.820 27.740 -0.099 0.000 1.776 78 C HN 0.857 nan 8.230 nan 0.000 0.547 79 L N 0.513 121.644 121.223 -0.153 0.000 2.341 79 L HA 0.076 4.415 4.340 -0.001 0.000 0.214 79 L C 0.793 177.598 176.870 -0.108 0.000 1.115 79 L CA 0.859 55.606 54.840 -0.155 0.000 0.820 79 L CB -0.500 41.444 42.059 -0.192 0.000 0.944 79 L HN 0.227 nan 8.230 nan 0.000 0.452 80 D N 1.013 121.358 120.400 -0.090 0.000 2.801 80 D HA 0.096 4.736 4.640 -0.001 0.000 0.232 80 D C 1.581 177.838 176.300 -0.072 0.000 1.128 80 D CA 0.199 54.159 54.000 -0.065 0.000 1.003 80 D CB 0.207 40.978 40.800 -0.049 0.000 1.110 80 D HN 0.240 nan 8.370 nan 0.000 0.477 81 I N -0.278 120.226 120.570 -0.110 0.000 2.151 81 I HA -0.306 3.863 4.170 -0.001 0.000 0.243 81 I C 2.269 178.349 176.117 -0.061 0.000 1.080 81 I CA 0.891 62.106 61.300 -0.143 0.000 1.339 81 I CB -0.153 37.647 38.000 -0.334 0.000 1.039 81 I HN 0.107 nan 8.210 nan 0.000 0.409 82 V N 0.336 120.230 119.914 -0.033 0.000 2.261 82 V HA -0.324 3.795 4.120 -0.001 0.000 0.246 82 V C 2.710 178.803 176.094 -0.001 0.000 1.047 82 V CA 2.327 64.627 62.300 0.001 0.000 1.015 82 V CB -0.625 31.205 31.823 0.010 0.000 0.642 82 V HN 0.527 nan 8.190 nan 0.000 0.446 83 S N 0.456 116.149 115.700 -0.011 0.000 2.374 83 S HA -0.275 4.194 4.470 -0.001 0.000 0.227 83 S C 1.865 176.456 174.600 -0.014 0.000 1.037 83 S CA 2.266 60.459 58.200 -0.012 0.000 1.024 83 S CB -0.485 62.705 63.200 -0.018 0.000 0.861 83 S HN 0.668 nan 8.310 nan 0.000 0.456 84 N N 0.975 119.663 118.700 -0.021 0.000 2.171 84 N HA 0.082 4.821 4.740 -0.001 0.000 0.184 84 N C 1.979 177.481 175.510 -0.013 0.000 1.021 84 N CA 1.305 54.342 53.050 -0.021 0.000 0.854 84 N CB -0.885 37.589 38.487 -0.023 0.000 0.994 84 N HN 0.393 nan 8.380 nan 0.000 0.426 85 S N 1.131 116.833 115.700 0.002 0.000 2.383 85 S HA -0.074 4.395 4.470 -0.001 0.000 0.229 85 S C 1.994 176.601 174.600 0.012 0.000 1.030 85 S CA 0.666 58.878 58.200 0.020 0.000 1.002 85 S CB -0.241 62.986 63.200 0.045 0.000 0.829 85 S HN 0.222 nan 8.310 nan 0.000 0.467 86 L N 0.652 121.881 121.223 0.011 0.000 2.109 86 L HA -0.008 4.332 4.340 -0.001 0.000 0.207 86 L C 2.149 179.020 176.870 0.000 0.000 1.086 86 L CA 0.745 55.593 54.840 0.013 0.000 0.760 86 L CB -0.266 41.802 42.059 0.015 0.000 0.910 86 L HN 0.254 nan 8.230 nan 0.000 0.437 87 L N -0.609 120.606 121.223 -0.013 0.000 2.042 87 L HA -0.245 4.095 4.340 -0.001 0.000 0.210 87 L C 2.335 179.182 176.870 -0.039 0.000 1.076 87 L CA 1.938 56.763 54.840 -0.025 0.000 0.749 87 L CB -0.457 41.582 42.059 -0.033 0.000 0.893 87 L HN 0.252 nan 8.230 nan 0.000 0.432 88 M N -1.138 118.431 119.600 -0.051 0.000 2.086 88 M HA -0.200 4.279 4.480 -0.001 0.000 0.261 88 M C 1.826 178.104 176.300 -0.038 0.000 1.067 88 M CA 1.781 57.037 55.300 -0.074 0.000 1.116 88 M CB -0.738 31.800 32.600 -0.103 0.000 1.348 88 M HN 0.181 nan 8.290 nan 0.000 0.407 89 D N 0.853 121.246 120.400 -0.013 0.000 2.149 89 D HA -0.103 4.536 4.640 -0.001 0.000 0.198 89 D C 1.959 178.274 176.300 0.024 0.000 0.990 89 D CA 1.620 55.627 54.000 0.012 0.000 0.839 89 D CB -0.180 40.638 40.800 0.031 0.000 0.948 89 D HN 0.365 nan 8.370 nan 0.000 0.460 90 A N 0.070 122.895 122.820 0.008 0.000 2.067 90 A HA -0.055 4.264 4.320 -0.001 0.000 0.219 90 A C 2.275 179.853 177.584 -0.010 0.000 1.158 90 A CA 0.539 52.578 52.037 0.004 0.000 0.661 90 A CB -0.421 18.576 19.000 -0.005 0.000 0.801 90 A HN 0.197 nan 8.150 nan 0.000 0.452 91 I N -1.558 118.999 120.570 -0.022 0.000 2.339 91 I HA 0.173 4.343 4.170 -0.001 0.000 0.245 91 I C 0.730 176.826 176.117 -0.035 0.000 1.096 91 I CA 0.979 62.254 61.300 -0.041 0.000 1.408 91 I CB 0.262 38.232 38.000 -0.049 0.000 1.092 91 I HN 0.297 nan 8.210 nan 0.000 0.423 92 I N -1.169 119.401 120.570 0.000 0.000 2.680 92 I HA 0.186 4.356 4.170 -0.001 0.000 0.291 92 I C -1.183 174.982 176.117 0.080 0.000 1.244 92 I CA -0.806 60.515 61.300 0.035 0.000 1.042 92 I CB 2.000 40.024 38.000 0.039 0.000 1.277 92 I HN -0.100 nan 8.210 nan 0.000 0.423 93 Y N 7.366 127.661 120.300 -0.010 0.000 2.357 93 Y HA 0.539 5.088 4.550 -0.001 0.000 0.340 93 Y C 1.036 176.944 175.900 0.014 0.000 1.260 93 Y CA 1.619 59.718 58.100 -0.001 0.000 1.425 93 Y CB 0.934 39.389 38.460 -0.009 0.000 1.326 93 Y HN 0.917 nan 8.280 nan 0.000 0.580 94 G N 3.690 111.966 108.800 -0.873 0.000 2.611 94 G HA2 -0.405 3.554 3.960 -0.001 0.000 0.301 94 G HA3 -0.405 3.554 3.960 -0.001 0.000 0.301 94 G C 0.207 174.989 174.900 -0.197 0.000 1.233 94 G CA 0.326 45.093 45.100 -0.556 0.000 0.993 94 G HN 1.262 nan 8.290 nan 0.000 0.553 95 N N -0.545 118.101 118.700 -0.090 0.000 2.716 95 N HA -0.210 4.529 4.740 -0.001 0.000 0.250 95 N C 1.478 176.976 175.510 -0.020 0.000 1.033 95 N CA 1.196 54.232 53.050 -0.024 0.000 0.727 95 N CB -0.979 37.511 38.487 0.005 0.000 0.950 95 N HN 0.693 nan 8.380 nan 0.000 0.541 96 S N -0.422 115.266 115.700 -0.019 0.000 2.382 96 S HA -0.164 4.306 4.470 -0.001 0.000 0.228 96 S C 2.142 176.757 174.600 0.026 0.000 1.027 96 S CA 1.076 59.283 58.200 0.012 0.000 0.991 96 S CB -0.090 63.130 63.200 0.033 0.000 0.823 96 S HN 0.745 nan 8.310 nan 0.000 0.469 97 C N 1.441 120.730 119.300 -0.017 0.000 2.386 97 C HA -0.141 4.318 4.460 -0.001 0.000 0.279 97 C C 2.458 177.418 174.990 -0.049 0.000 1.208 97 C CA 1.188 60.114 59.018 -0.153 0.000 1.747 97 C CB -1.241 26.203 27.740 -0.492 0.000 2.046 97 C HN 0.568 nan 8.230 nan 0.000 0.453 98 I N 1.206 121.771 120.570 -0.008 0.000 2.226 98 I HA -0.159 4.010 4.170 -0.001 0.000 0.245 98 I C 2.427 178.660 176.117 0.193 0.000 1.100 98 I CA 1.824 63.180 61.300 0.093 0.000 1.374 98 I CB -0.709 37.355 38.000 0.106 0.000 1.057 98 I HN 0.353 nan 8.210 nan 0.000 0.413 99 K N 0.286 120.760 120.400 0.124 0.000 2.074 99 K HA -0.222 4.097 4.320 -0.001 0.000 0.209 99 K C 2.292 179.001 176.600 0.182 0.000 1.048 99 K CA 1.973 58.342 56.287 0.138 0.000 0.926 99 K CB -0.459 32.072 32.500 0.052 0.000 0.713 99 K HN 0.599 nan 8.250 nan 0.000 0.444 100 S N 0.873 116.648 115.700 0.125 0.000 2.383 100 S HA -0.178 4.291 4.470 -0.001 0.000 0.229 100 S C 2.248 176.924 174.600 0.126 0.000 1.030 100 S CA 1.123 59.393 58.200 0.116 0.000 1.002 100 S CB -0.362 62.886 63.200 0.081 0.000 0.829 100 S HN 0.315 nan 8.310 nan 0.000 0.467 101 A N 1.065 123.955 122.820 0.116 0.000 1.883 101 A HA 0.069 4.388 4.320 -0.001 0.000 0.217 101 A C 1.960 179.558 177.584 0.022 0.000 1.186 101 A CA 1.546 53.615 52.037 0.054 0.000 0.624 101 A CB -1.206 17.797 19.000 0.006 0.000 0.822 101 A HN 0.574 nan 8.150 nan 0.000 0.444 102 F N -0.082 119.894 119.950 0.043 0.000 2.134 102 F HA -0.175 4.351 4.527 -0.001 0.000 0.299 102 F C 2.290 178.120 175.800 0.050 0.000 1.097 102 F CA 1.736 59.757 58.000 0.034 0.000 1.264 102 F CB -0.520 38.489 39.000 0.016 0.000 1.001 102 F HN 0.345 nan 8.300 nan 0.000 0.479 103 N N 0.821 119.677 118.700 0.260 0.000 2.084 103 N HA -0.188 4.552 4.740 -0.001 0.000 0.190 103 N C 1.789 177.455 175.510 0.261 0.000 1.030 103 N CA 1.538 54.725 53.050 0.228 0.000 0.849 103 N CB -0.302 38.319 38.487 0.223 0.000 1.012 103 N HN 0.199 nan 8.380 nan 0.000 0.423 104 I N 0.310 120.998 120.570 0.198 0.000 2.163 104 I HA -0.305 3.864 4.170 -0.001 0.000 0.243 104 I C 2.335 178.538 176.117 0.144 0.000 1.085 104 I CA 1.286 62.687 61.300 0.169 0.000 1.347 104 I CB -0.493 37.561 38.000 0.091 0.000 1.044 104 I HN 0.260 nan 8.210 nan 0.000 0.408 105 A N 0.859 123.727 122.820 0.080 0.000 1.908 105 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 105 A C 2.304 179.902 177.584 0.022 0.000 1.181 105 A CA 1.446 53.500 52.037 0.028 0.000 0.627 105 A CB -0.876 18.091 19.000 -0.056 0.000 0.818 105 A HN 0.395 nan 8.150 nan 0.000 0.445 106 L N -2.303 118.943 121.223 0.039 0.000 2.042 106 L HA -0.239 4.101 4.340 -0.001 0.000 0.210 106 L C 2.593 179.407 176.870 -0.094 0.000 1.076 106 L CA 1.637 56.456 54.840 -0.036 0.000 0.749 106 L CB -0.699 41.328 42.059 -0.053 0.000 0.893 106 L HN 0.451 nan 8.230 nan 0.000 0.432 107 Y N 0.074 120.366 120.300 -0.012 0.000 2.181 107 Y HA -0.299 4.250 4.550 -0.001 0.000 0.288 107 Y C 2.486 178.294 175.900 -0.152 0.000 1.146 107 Y CA 1.751 59.827 58.100 -0.041 0.000 1.164 107 Y CB -0.394 38.089 38.460 0.038 0.000 0.982 107 Y HN 0.253 nan 8.280 nan 0.000 0.515 108 D N 0.039 120.468 120.400 0.047 0.000 2.103 108 D HA -0.195 4.444 4.640 -0.001 0.000 0.190 108 D C 2.129 178.380 176.300 -0.081 0.000 0.997 108 D CA 1.328 55.312 54.000 -0.027 0.000 0.833 108 D CB -0.298 40.516 40.800 0.023 0.000 0.961 108 D HN 0.068 nan 8.370 nan 0.000 0.447 109 L N 0.854 122.035 121.223 -0.070 0.000 1.997 109 L HA -0.191 4.148 4.340 -0.001 0.000 0.216 109 L C 2.645 179.414 176.870 -0.168 0.000 1.074 109 L CA 2.066 56.855 54.840 -0.086 0.000 0.763 109 L CB -1.743 40.260 42.059 -0.094 0.000 0.890 109 L HN 0.144 nan 8.230 nan 0.000 0.434 110 A N -0.863 121.791 122.820 -0.277 0.000 1.883 110 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 110 A C 2.486 179.619 177.584 -0.752 0.000 1.186 110 A CA 2.161 53.929 52.037 -0.448 0.000 0.624 110 A CB -0.833 17.877 19.000 -0.483 0.000 0.822 110 A HN 0.442 nan 8.150 nan 0.000 0.444 111 A N -0.899 121.385 122.820 -0.893 0.000 1.902 111 A HA -0.217 4.102 4.320 -0.001 0.000 0.217 111 A C 2.118 179.530 177.584 -0.287 0.000 1.181 111 A CA 1.681 53.273 52.037 -0.742 0.000 0.623 111 A CB -0.623 18.117 19.000 -0.433 0.000 0.818 111 A HN 0.653 nan 8.150 nan 0.000 0.443 112 Q N -1.641 118.061 119.800 -0.162 0.000 2.096 112 Q HA -0.267 4.072 4.340 -0.001 0.000 0.204 112 Q C 2.024 178.034 176.000 0.017 0.000 0.982 112 Q CA 1.909 57.703 55.803 -0.013 0.000 0.850 112 Q CB -0.309 28.492 28.738 0.107 0.000 0.901 112 Q HN 0.944 nan 8.270 nan 0.000 0.422 113 H N -0.410 118.576 119.070 -0.140 0.000 2.457 113 H HA 0.037 4.592 4.556 -0.001 0.000 0.294 113 H C 1.500 176.784 175.328 -0.073 0.000 1.064 113 H CA 1.384 57.350 56.048 -0.136 0.000 1.330 113 H CB 0.146 29.797 29.762 -0.186 0.000 1.395 113 H HN 0.237 nan 8.280 nan 0.000 0.541 114 A N -0.594 122.175 122.820 -0.085 0.000 2.178 114 A HA 0.308 4.628 4.320 -0.001 0.000 0.211 114 A C 1.848 179.407 177.584 -0.040 0.000 1.157 114 A CA 0.645 52.661 52.037 -0.034 0.000 0.780 114 A CB -0.598 18.496 19.000 0.156 0.000 0.828 114 A HN 0.692 nan 8.150 nan 0.000 0.476 115 G N -0.855 107.911 108.800 -0.055 0.000 2.221 115 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.265 115 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.265 115 G C -0.143 174.743 174.900 -0.023 0.000 1.041 115 G CA 0.626 45.706 45.100 -0.034 0.000 0.807 115 G HN 0.501 nan 8.290 nan 0.000 0.502 116 L N 0.359 121.566 121.223 -0.027 0.000 2.354 116 L HA 0.591 4.930 4.340 -0.001 0.000 0.269 116 L C -1.924 174.901 176.870 -0.075 0.000 1.005 116 L CA -2.757 52.063 54.840 -0.034 0.000 0.819 116 L CB 2.504 44.584 42.059 0.035 0.000 1.311 116 L HN -0.119 nan 8.230 nan 0.000 0.423 117 P HA 0.008 nan 4.420 nan 0.000 0.269 117 P C 0.875 178.064 177.300 -0.185 0.000 1.215 117 P CA -0.219 62.810 63.100 -0.119 0.000 0.780 117 P CB 1.247 32.893 31.700 -0.089 0.000 0.898 118 L N 2.573 123.611 121.223 -0.308 0.000 2.021 118 L HA -0.276 4.063 4.340 -0.001 0.000 0.215 118 L C 2.670 179.569 176.870 0.049 0.000 1.074 118 L CA 2.312 56.998 54.840 -0.258 0.000 0.760 118 L CB -0.881 40.742 42.059 -0.727 0.000 0.889 118 L HN 0.453 nan 8.230 nan 0.000 0.433 119 Y N -0.924 119.566 120.300 0.315 0.000 2.165 119 Y HA -0.179 4.371 4.550 -0.001 0.000 0.286 119 Y C 2.331 178.333 175.900 0.170 0.000 1.155 119 Y CA 1.100 59.373 58.100 0.287 0.000 1.164 119 Y CB -1.259 37.382 38.460 0.302 0.000 0.978 119 Y HN 0.100 nan 8.280 nan 0.000 0.513 120 A N 0.330 122.834 122.820 -0.527 0.000 1.968 120 A HA -0.103 4.217 4.320 -0.001 0.000 0.217 120 A C 2.135 179.700 177.584 -0.032 0.000 1.169 120 A CA 1.187 53.062 52.037 -0.270 0.000 0.638 120 A CB -1.421 17.332 19.000 -0.411 0.000 0.812 120 A HN 0.631 nan 8.150 nan 0.000 0.446 121 F N 0.494 120.373 119.950 -0.119 0.000 2.216 121 F HA -0.022 4.504 4.527 -0.001 0.000 0.300 121 F C 1.489 177.303 175.800 0.023 0.000 1.085 121 F CA 1.255 59.237 58.000 -0.030 0.000 1.326 121 F CB -0.085 38.910 39.000 -0.008 0.000 1.027 121 F HN 0.116 nan 8.300 nan 0.000 0.497 122 L N -0.317 120.899 121.223 -0.011 0.000 2.591 122 L HA 0.243 4.582 4.340 -0.001 0.000 0.228 122 L C 1.623 178.460 176.870 -0.055 0.000 1.133 122 L CA 0.618 55.416 54.840 -0.069 0.000 0.880 122 L CB -0.830 41.244 42.059 0.025 0.000 1.033 122 L HN 0.391 nan 8.230 nan 0.000 0.450 123 G N -0.020 108.757 108.800 -0.037 0.000 2.132 123 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.234 123 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.234 123 G C 0.439 175.372 174.900 0.054 0.000 0.989 123 G CA -0.131 44.963 45.100 -0.010 0.000 0.676 123 G HN 0.506 nan 8.290 nan 0.000 0.522 124 G N -0.495 108.380 108.800 0.126 0.000 2.531 124 G HA2 0.822 4.781 3.960 -0.001 0.000 0.313 124 G HA3 0.822 4.781 3.960 -0.001 0.000 0.313 124 G C -0.170 174.893 174.900 0.271 0.000 1.238 124 G CA -0.093 45.119 45.100 0.187 0.000 0.994 124 G HN 0.961 nan 8.290 nan 0.000 0.493 125 K N -0.643 119.885 120.400 0.212 0.000 2.575 125 K HA 0.342 4.661 4.320 -0.001 0.000 0.279 125 K C -1.315 175.287 176.600 0.004 0.000 0.969 125 K CA -1.006 55.397 56.287 0.193 0.000 0.868 125 K CB 2.060 34.637 32.500 0.128 0.000 1.457 125 K HN 0.303 nan 8.250 nan 0.000 0.426 126 K N 1.998 122.359 120.400 -0.064 0.000 2.111 126 K HA 0.042 4.361 4.320 -0.001 0.000 0.249 126 K C -0.725 175.831 176.600 -0.074 0.000 1.157 126 K CA 0.029 56.220 56.287 -0.161 0.000 1.048 126 K CB -0.134 32.244 32.500 -0.203 0.000 1.498 126 K HN 0.588 nan 8.250 nan 0.000 0.344 127 D N 1.390 121.757 120.400 -0.054 0.000 2.571 127 D HA 0.022 4.661 4.640 -0.001 0.000 0.239 127 D C -0.368 175.911 176.300 -0.034 0.000 1.267 127 D CA -0.437 53.545 54.000 -0.030 0.000 0.823 127 D CB 0.230 41.025 40.800 -0.007 0.000 1.056 127 D HN 0.330 nan 8.370 nan 0.000 0.494 128 K N -0.109 120.257 120.400 -0.056 0.000 2.575 128 K HA 0.459 4.779 4.320 -0.001 0.000 0.279 128 K C -0.803 175.742 176.600 -0.093 0.000 0.969 128 K CA -1.191 55.066 56.287 -0.050 0.000 0.868 128 K CB 1.350 33.842 32.500 -0.014 0.000 1.457 128 K HN 0.051 nan 8.250 nan 0.000 0.426 129 I N -0.378 120.139 120.570 -0.088 0.000 2.395 129 I HA 0.417 4.586 4.170 -0.001 0.000 0.289 129 I C -0.556 175.418 176.117 -0.238 0.000 1.023 129 I CA -0.824 60.394 61.300 -0.137 0.000 1.350 129 I CB 0.550 38.495 38.000 -0.093 0.000 1.409 129 I HN 0.467 nan 8.210 nan 0.000 0.507 130 I N 6.028 126.365 120.570 -0.388 0.000 2.312 130 I HA 0.263 4.433 4.170 -0.001 0.000 0.291 130 I C -0.038 175.777 176.117 -0.503 0.000 1.031 130 I CA -0.010 60.811 61.300 -0.798 0.000 1.293 130 I CB 1.109 38.647 38.000 -0.771 0.000 1.403 130 I HN 0.706 nan 8.210 nan 0.000 0.484 131 Q N 5.216 124.781 119.800 -0.391 0.000 2.327 131 Q HA 0.311 4.650 4.340 -0.001 0.000 0.270 131 Q C -0.685 175.334 176.000 0.031 0.000 1.022 131 Q CA -0.498 55.253 55.803 -0.088 0.000 0.773 131 Q CB 2.049 30.799 28.738 0.020 0.000 1.251 131 Q HN 0.619 nan 8.270 nan 0.000 0.457 132 T N 2.511 117.098 114.554 0.055 0.000 2.910 132 T HA 0.199 4.548 4.350 -0.001 0.000 0.293 132 T C -0.217 174.591 174.700 0.180 0.000 1.015 132 T CA -0.428 61.730 62.100 0.096 0.000 1.094 132 T CB 0.512 69.474 68.868 0.157 0.000 0.968 132 T HN 0.773 nan 8.240 nan 0.000 0.521 133 D N 1.709 122.166 120.400 0.095 0.000 2.440 133 D HA 0.293 4.933 4.640 -0.001 0.000 0.269 133 D C -0.918 175.358 176.300 -0.039 0.000 1.249 133 D CA -0.234 53.807 54.000 0.069 0.000 1.055 133 D CB 0.239 41.054 40.800 0.025 0.000 1.104 133 D HN 0.590 nan 8.370 nan 0.000 0.561 134 Y N -2.107 118.040 120.300 -0.255 0.000 2.504 134 Y HA 0.388 4.937 4.550 -0.001 0.000 0.344 134 Y C -1.025 174.770 175.900 -0.174 0.000 1.023 134 Y CA -0.817 57.051 58.100 -0.388 0.000 1.020 134 Y CB 2.397 40.327 38.460 -0.884 0.000 1.282 134 Y HN 0.355 nan 8.280 nan 0.000 0.454 135 T N 4.887 119.313 114.554 -0.213 0.000 2.767 135 T HA 0.387 4.736 4.350 -0.001 0.000 0.288 135 T C -0.895 173.867 174.700 0.103 0.000 0.963 135 T CA -0.498 61.590 62.100 -0.020 0.000 1.019 135 T CB 0.744 69.633 68.868 0.035 0.000 0.923 135 T HN 0.367 nan 8.240 nan 0.000 0.468 136 V N 4.266 124.224 119.914 0.072 0.000 2.368 136 V HA 0.206 4.325 4.120 -0.001 0.000 0.266 136 V C 0.758 176.841 176.094 -0.019 0.000 1.045 136 V CA -0.593 61.740 62.300 0.056 0.000 0.899 136 V CB 0.802 32.646 31.823 0.035 0.000 1.006 136 V HN 0.977 nan 8.190 nan 0.000 0.470 137 S N 4.645 120.322 115.700 -0.038 0.000 2.566 137 S HA 0.229 4.699 4.470 -0.001 0.000 0.280 137 S C 0.179 174.717 174.600 -0.104 0.000 1.343 137 S CA -0.187 57.923 58.200 -0.149 0.000 1.036 137 S CB 0.509 63.626 63.200 -0.138 0.000 0.866 137 S HN 0.672 nan 8.310 nan 0.000 0.526 138 I N 2.671 123.159 120.570 -0.135 0.000 2.436 138 I HA 0.134 4.304 4.170 -0.001 0.000 0.289 138 I C 0.103 176.186 176.117 -0.058 0.000 1.083 138 I CA 0.596 61.844 61.300 -0.088 0.000 1.372 138 I CB -0.052 37.890 38.000 -0.097 0.000 1.408 138 I HN 0.564 nan 8.210 nan 0.000 0.516 139 D N 5.576 125.954 120.400 -0.036 0.000 2.895 139 D HA 0.139 4.778 4.640 -0.001 0.000 0.320 139 D C -1.073 175.218 176.300 -0.015 0.000 1.249 139 D CA -0.468 53.520 54.000 -0.019 0.000 0.997 139 D CB 1.334 42.129 40.800 -0.008 0.000 1.430 139 D HN 0.399 nan 8.370 nan 0.000 0.558 140 E N 1.063 121.261 120.200 -0.004 0.000 2.414 140 E HA 0.057 4.407 4.350 -0.001 0.000 0.263 140 E C -1.789 174.796 176.600 -0.026 0.000 1.000 140 E CA -1.008 55.388 56.400 -0.007 0.000 0.914 140 E CB 1.341 31.054 29.700 0.021 0.000 0.948 140 E HN 0.028 nan 8.360 nan 0.000 0.444 141 P HA -0.169 nan 4.420 nan 0.000 0.216 141 P C 0.894 178.123 177.300 -0.118 0.000 1.150 141 P CA 1.254 64.275 63.100 -0.133 0.000 0.843 141 P CB 0.080 31.650 31.700 -0.217 0.000 0.787 142 H N -0.597 118.471 119.070 -0.004 0.000 2.321 142 H HA -0.074 4.481 4.556 -0.001 0.000 0.300 142 H C 2.020 177.348 175.328 0.000 0.000 1.087 142 H CA 1.203 57.250 56.048 -0.001 0.000 1.319 142 H CB -0.570 29.192 29.762 0.001 0.000 1.379 142 H HN 0.020 nan 8.280 nan 0.000 0.501 143 K N 1.088 121.561 120.400 0.122 0.000 2.044 143 K HA -0.129 4.190 4.320 -0.001 0.000 0.210 143 K C 2.284 178.911 176.600 0.044 0.000 1.049 143 K CA 1.213 57.541 56.287 0.068 0.000 0.927 143 K CB -0.348 32.180 32.500 0.047 0.000 0.713 143 K HN 0.291 nan 8.250 nan 0.000 0.443 144 M N -0.322 119.293 119.600 0.024 0.000 2.117 144 M HA -0.152 4.327 4.480 -0.001 0.000 0.262 144 M C 2.324 178.634 176.300 0.016 0.000 1.065 144 M CA 1.683 56.989 55.300 0.010 0.000 1.114 144 M CB -0.343 32.248 32.600 -0.014 0.000 1.361 144 M HN 0.134 nan 8.290 nan 0.000 0.408 145 A N 0.543 123.375 122.820 0.021 0.000 1.902 145 A HA -0.056 4.264 4.320 -0.001 0.000 0.217 145 A C 2.401 180.007 177.584 0.037 0.000 1.181 145 A CA 1.907 53.961 52.037 0.028 0.000 0.623 145 A CB -0.951 18.076 19.000 0.045 0.000 0.818 145 A HN 0.489 nan 8.150 nan 0.000 0.443 146 A N 0.258 123.107 122.820 0.048 0.000 1.883 146 A HA -0.235 4.084 4.320 -0.001 0.000 0.217 146 A C 1.779 179.379 177.584 0.028 0.000 1.186 146 A CA 2.033 54.092 52.037 0.038 0.000 0.624 146 A CB -0.693 18.331 19.000 0.040 0.000 0.822 146 A HN 0.474 nan 8.150 nan 0.000 0.444 147 D N 0.011 120.430 120.400 0.031 0.000 2.117 147 D HA -0.055 4.584 4.640 -0.001 0.000 0.197 147 D C 2.230 178.544 176.300 0.023 0.000 0.987 147 D CA 1.510 55.528 54.000 0.030 0.000 0.829 147 D CB -0.524 40.304 40.800 0.047 0.000 0.961 147 D HN 0.437 nan 8.370 nan 0.000 0.460 148 A N 0.695 123.530 122.820 0.026 0.000 1.908 148 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 148 A C 2.547 180.144 177.584 0.022 0.000 1.181 148 A CA 1.372 53.424 52.037 0.025 0.000 0.627 148 A CB -0.767 18.246 19.000 0.021 0.000 0.818 148 A HN 0.149 nan 8.150 nan 0.000 0.445 149 V N -0.267 119.659 119.914 0.020 0.000 2.237 149 V HA -0.301 3.819 4.120 -0.001 0.000 0.245 149 V C 2.727 178.827 176.094 0.011 0.000 1.046 149 V CA 2.375 64.686 62.300 0.018 0.000 1.007 149 V CB -0.875 30.958 31.823 0.018 0.000 0.638 149 V HN 0.686 nan 8.190 nan 0.000 0.445 150 Q N 0.103 119.904 119.800 0.003 0.000 2.173 150 Q HA -0.220 4.120 4.340 -0.001 0.000 0.208 150 Q C 1.877 177.864 176.000 -0.021 0.000 0.989 150 Q CA 2.131 57.928 55.803 -0.011 0.000 0.872 150 Q CB -0.549 28.179 28.738 -0.017 0.000 0.909 150 Q HN 0.689 nan 8.270 nan 0.000 0.420 151 I N -0.186 120.366 120.570 -0.029 0.000 2.252 151 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 151 I C 2.418 178.592 176.117 0.095 0.000 1.102 151 I CA 1.293 62.577 61.300 -0.027 0.000 1.385 151 I CB -0.341 37.617 38.000 -0.071 0.000 1.064 151 I HN 0.234 nan 8.210 nan 0.000 0.414 152 K N 1.402 121.838 120.400 0.061 0.000 2.097 152 K HA -0.214 4.105 4.320 -0.001 0.000 0.205 152 K C 2.197 178.816 176.600 0.032 0.000 1.050 152 K CA 1.384 57.708 56.287 0.062 0.000 0.938 152 K CB 0.017 32.542 32.500 0.042 0.000 0.718 152 K HN 0.116 nan 8.250 nan 0.000 0.442 153 K N 0.409 120.818 120.400 0.015 0.000 2.097 153 K HA -0.111 4.208 4.320 -0.001 0.000 0.206 153 K C 1.536 178.121 176.600 -0.025 0.000 1.049 153 K CA 1.449 57.733 56.287 -0.006 0.000 0.933 153 K CB -0.000 32.495 32.500 -0.007 0.000 0.717 153 K HN 0.171 nan 8.250 nan 0.000 0.442 154 N N -0.609 118.081 118.700 -0.017 0.000 2.550 154 N HA -0.053 4.686 4.740 -0.001 0.000 0.186 154 N C 0.964 176.361 175.510 -0.189 0.000 1.110 154 N CA 1.221 54.232 53.050 -0.065 0.000 0.912 154 N CB 0.669 39.156 38.487 -0.000 0.000 0.968 154 N HN 0.471 nan 8.380 nan 0.000 0.448 155 G N -0.810 107.912 108.800 -0.131 0.000 2.184 155 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.206 155 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.206 155 G C -0.133 174.656 174.900 -0.186 0.000 0.995 155 G CA -0.595 44.397 45.100 -0.179 0.000 0.651 155 G HN 0.187 nan 8.290 nan 0.000 0.511 156 F N 1.693 121.632 119.950 -0.019 0.000 2.529 156 F HA 0.428 4.955 4.527 -0.001 0.000 0.365 156 F C 1.586 177.397 175.800 0.018 0.000 1.102 156 F CA 0.537 58.546 58.000 0.014 0.000 1.271 156 F CB 0.795 39.811 39.000 0.026 0.000 1.120 156 F HN 0.144 nan 8.300 nan 0.000 0.579 157 E N 2.499 122.825 120.200 0.211 0.000 2.476 157 E HA 0.233 4.582 4.350 -0.001 0.000 0.199 157 E C -0.252 176.418 176.600 0.118 0.000 1.021 157 E CA 0.249 56.723 56.400 0.123 0.000 0.907 157 E CB 0.518 30.264 29.700 0.077 0.000 0.974 157 E HN 0.428 nan 8.360 nan 0.000 0.489 158 I N 1.765 122.427 120.570 0.153 0.000 2.466 158 I HA 0.369 4.538 4.170 -0.001 0.000 0.289 158 I C -0.609 175.559 176.117 0.085 0.000 1.026 158 I CA -0.706 60.652 61.300 0.097 0.000 1.078 158 I CB 2.066 40.122 38.000 0.093 0.000 1.249 158 I HN -0.150 nan 8.210 nan 0.000 0.429 159 I N 5.478 126.074 120.570 0.043 0.000 2.433 159 I HA 0.356 4.525 4.170 -0.001 0.000 0.292 159 I C -0.245 175.872 176.117 -0.000 0.000 1.001 159 I CA -0.732 60.589 61.300 0.035 0.000 1.119 159 I CB 2.014 40.037 38.000 0.038 0.000 1.289 159 I HN 0.511 nan 8.210 nan 0.000 0.438 160 K N 6.238 126.639 120.400 0.002 0.000 2.263 160 K HA 0.569 4.888 4.320 -0.001 0.000 0.272 160 K C -1.377 175.216 176.600 -0.011 0.000 1.033 160 K CA -0.456 55.821 56.287 -0.016 0.000 0.884 160 K CB 1.302 33.792 32.500 -0.016 0.000 1.107 160 K HN 0.414 nan 8.250 nan 0.000 0.460 161 V N 4.949 124.850 119.914 -0.022 0.000 2.435 161 V HA 0.288 4.407 4.120 -0.001 0.000 0.290 161 V C -0.252 175.813 176.094 -0.048 0.000 1.030 161 V CA -0.995 61.288 62.300 -0.027 0.000 0.881 161 V CB 1.420 33.229 31.823 -0.023 0.000 0.983 161 V HN 0.670 nan 8.190 nan 0.000 0.445 162 K N 4.532 124.890 120.400 -0.070 0.000 2.284 162 K HA 0.467 4.786 4.320 -0.001 0.000 0.287 162 K C -0.177 176.363 176.600 -0.099 0.000 1.081 162 K CA 0.002 56.225 56.287 -0.108 0.000 0.910 162 K CB 1.469 33.873 32.500 -0.159 0.000 1.088 162 K HN 0.658 nan 8.250 nan 0.000 0.478 163 V N -1.316 118.524 119.914 -0.124 0.000 3.240 163 V HA 0.941 5.061 4.120 -0.001 0.000 0.306 163 V C 0.769 176.712 176.094 -0.252 0.000 1.227 163 V CA -0.215 62.025 62.300 -0.099 0.000 1.047 163 V CB 1.504 33.345 31.823 0.030 0.000 1.203 163 V HN 0.791 nan 8.190 nan 0.000 0.471 164 G N -1.692 106.972 108.800 -0.228 0.000 2.276 164 G HA2 0.171 4.130 3.960 -0.001 0.000 0.177 164 G HA3 0.171 4.130 3.960 -0.001 0.000 0.177 164 G C 0.337 175.212 174.900 -0.042 0.000 1.017 164 G CA 0.152 44.978 45.100 -0.456 0.000 0.750 164 G HN 1.513 nan 8.290 nan 0.000 0.506 165 G N 0.650 109.534 108.800 0.140 0.000 2.504 165 G HA2 0.621 4.580 3.960 -0.001 0.000 0.257 165 G HA3 0.621 4.580 3.960 -0.001 0.000 0.257 165 G C 0.930 175.981 174.900 0.252 0.000 1.451 165 G CA 0.719 45.910 45.100 0.151 0.000 1.059 165 G HN 1.501 nan 8.290 nan 0.000 0.550 166 S N -1.045 114.743 115.700 0.147 0.000 2.584 166 S HA 0.101 4.570 4.470 -0.001 0.000 0.270 166 S C 1.410 176.056 174.600 0.077 0.000 1.346 166 S CA 0.304 58.567 58.200 0.106 0.000 1.018 166 S CB 1.460 64.692 63.200 0.053 0.000 0.899 166 S HN 0.737 nan 8.310 nan 0.000 0.542 167 K N 1.066 121.458 120.400 -0.013 0.000 2.032 167 K HA -0.203 4.116 4.320 -0.001 0.000 0.209 167 K C 1.970 178.542 176.600 -0.047 0.000 1.048 167 K CA 1.895 58.124 56.287 -0.097 0.000 0.927 167 K CB -0.371 32.045 32.500 -0.141 0.000 0.712 167 K HN 0.812 nan 8.250 nan 0.000 0.441 168 E N 0.347 120.532 120.200 -0.024 0.000 2.038 168 E HA -0.227 4.122 4.350 -0.001 0.000 0.195 168 E C 2.055 178.649 176.600 -0.011 0.000 1.000 168 E CA 1.385 57.775 56.400 -0.016 0.000 0.803 168 E CB -0.118 29.577 29.700 -0.009 0.000 0.750 168 E HN 0.194 nan 8.360 nan 0.000 0.448 169 L N 1.364 122.590 121.223 0.005 0.000 2.093 169 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 169 L C 1.513 178.388 176.870 0.008 0.000 1.085 169 L CA 1.778 56.620 54.840 0.004 0.000 0.755 169 L CB -0.238 41.832 42.059 0.018 0.000 0.904 169 L HN -0.011 nan 8.230 nan 0.000 0.435 170 D N -1.253 119.177 120.400 0.051 0.000 2.144 170 D HA -0.118 4.521 4.640 -0.001 0.000 0.200 170 D C 2.331 178.632 176.300 0.001 0.000 0.978 170 D CA 1.255 55.303 54.000 0.080 0.000 0.833 170 D CB -0.045 40.901 40.800 0.243 0.000 0.961 170 D HN 0.201 nan 8.370 nan 0.000 0.470 171 V N 0.769 120.666 119.914 -0.028 0.000 2.358 171 V HA -0.192 3.927 4.120 -0.001 0.000 0.246 171 V C 2.394 178.407 176.094 -0.134 0.000 1.047 171 V CA 1.595 63.847 62.300 -0.080 0.000 1.035 171 V CB -0.393 31.411 31.823 -0.032 0.000 0.658 171 V HN 0.216 nan 8.190 nan 0.000 0.452 172 E N 0.199 120.347 120.200 -0.086 0.000 2.077 172 E HA -0.248 4.101 4.350 -0.001 0.000 0.193 172 E C 2.433 178.953 176.600 -0.133 0.000 0.989 172 E CA 1.292 57.632 56.400 -0.100 0.000 0.800 172 E CB -0.020 29.633 29.700 -0.078 0.000 0.746 172 E HN 0.522 nan 8.360 nan 0.000 0.452 173 R N 0.082 120.516 120.500 -0.110 0.000 2.080 173 R HA -0.140 4.199 4.340 -0.001 0.000 0.236 173 R C 2.412 178.627 176.300 -0.142 0.000 1.137 173 R CA 1.548 57.585 56.100 -0.104 0.000 0.943 173 R CB -0.262 30.003 30.300 -0.059 0.000 0.846 173 R HN 0.259 nan 8.270 nan 0.000 0.431 174 I N 0.745 121.199 120.570 -0.193 0.000 2.226 174 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 174 I C 2.482 178.331 176.117 -0.447 0.000 1.100 174 I CA 1.336 62.465 61.300 -0.286 0.000 1.374 174 I CB -0.969 36.838 38.000 -0.322 0.000 1.057 174 I HN 0.227 nan 8.210 nan 0.000 0.413 175 R N 0.802 120.954 120.500 -0.580 0.000 2.088 175 R HA -0.169 4.171 4.340 -0.001 0.000 0.232 175 R C 2.402 178.614 176.300 -0.147 0.000 1.136 175 R CA 1.643 57.471 56.100 -0.454 0.000 0.926 175 R CB -0.214 29.948 30.300 -0.230 0.000 0.837 175 R HN 0.170 nan 8.270 nan 0.000 0.429 176 M N 0.231 119.761 119.600 -0.116 0.000 2.260 176 M HA -0.217 4.262 4.480 -0.001 0.000 0.261 176 M C 2.195 178.475 176.300 -0.032 0.000 1.066 176 M CA 1.518 56.784 55.300 -0.057 0.000 1.082 176 M CB -0.273 32.274 32.600 -0.090 0.000 1.388 176 M HN 0.328 nan 8.290 nan 0.000 0.419 177 I N -1.006 119.529 120.570 -0.059 0.000 2.277 177 I HA -0.207 3.963 4.170 -0.001 0.000 0.243 177 I C 2.533 178.647 176.117 -0.005 0.000 1.094 177 I CA 0.774 62.057 61.300 -0.029 0.000 1.393 177 I CB -0.276 37.699 38.000 -0.041 0.000 1.078 177 I HN 0.156 nan 8.210 nan 0.000 0.417 178 R N 1.067 121.561 120.500 -0.010 0.000 2.120 178 R HA -0.172 4.167 4.340 -0.001 0.000 0.234 178 R C 1.999 178.340 176.300 0.067 0.000 1.123 178 R CA 1.359 57.492 56.100 0.056 0.000 0.975 178 R CB -0.370 30.021 30.300 0.152 0.000 0.866 178 R HN 0.340 nan 8.270 nan 0.000 0.446 179 E N -1.351 118.882 120.200 0.055 0.000 2.152 179 E HA -0.046 4.304 4.350 -0.001 0.000 0.192 179 E C 0.895 177.521 176.600 0.044 0.000 0.983 179 E CA 1.083 57.517 56.400 0.058 0.000 0.818 179 E CB 0.080 29.812 29.700 0.053 0.000 0.758 179 E HN 0.375 nan 8.360 nan 0.000 0.467 180 A N -0.792 122.050 122.820 0.036 0.000 2.390 180 A HA 0.499 4.819 4.320 -0.001 0.000 0.232 180 A C 1.290 178.892 177.584 0.030 0.000 1.233 180 A CA 0.585 52.643 52.037 0.034 0.000 0.907 180 A CB 0.588 19.611 19.000 0.038 0.000 0.967 180 A HN 0.236 nan 8.150 nan 0.000 0.512 181 A N -1.886 120.952 122.820 0.031 0.000 2.591 181 A HA 0.562 4.882 4.320 -0.001 0.000 0.204 181 A C 1.052 178.655 177.584 0.031 0.000 1.410 181 A CA 0.944 52.998 52.037 0.029 0.000 1.065 181 A CB -0.028 18.989 19.000 0.028 0.000 1.362 181 A HN 2.074 nan 8.150 nan 0.000 0.566 182 G N -0.445 108.376 108.800 0.036 0.000 2.525 182 G HA2 0.067 4.026 3.960 -0.001 0.000 0.685 182 G HA3 0.067 4.026 3.960 -0.001 0.000 0.685 182 G C -0.685 174.241 174.900 0.043 0.000 1.290 182 G CA 0.078 45.199 45.100 0.036 0.000 0.915 182 G HN 0.002 nan 8.290 nan 0.000 0.548 183 D N -0.488 119.935 120.400 0.038 0.000 2.433 183 D HA 0.172 4.811 4.640 -0.001 0.000 0.211 183 D C 2.356 178.674 176.300 0.030 0.000 1.114 183 D CA 1.138 55.162 54.000 0.040 0.000 0.837 183 D CB 0.525 41.345 40.800 0.034 0.000 0.984 183 D HN 0.551 nan 8.370 nan 0.000 0.505 184 S N -0.188 115.528 115.700 0.026 0.000 2.470 184 S HA 0.100 4.569 4.470 -0.001 0.000 0.222 184 S C 1.066 175.681 174.600 0.025 0.000 1.024 184 S CA -0.376 57.838 58.200 0.022 0.000 0.931 184 S CB 0.368 63.580 63.200 0.019 0.000 0.791 184 S HN 0.168 nan 8.310 nan 0.000 0.513 185 I N 3.896 124.484 120.570 0.029 0.000 2.598 185 I HA 0.078 4.247 4.170 -0.001 0.000 0.284 185 I C 0.513 176.646 176.117 0.027 0.000 1.140 185 I CA -0.004 61.316 61.300 0.033 0.000 1.420 185 I CB 0.978 39.001 38.000 0.040 0.000 1.387 185 I HN 0.257 nan 8.210 nan 0.000 0.553 186 T N 7.857 122.426 114.554 0.025 0.000 2.870 186 T HA 0.424 4.773 4.350 -0.001 0.000 0.300 186 T C -0.555 174.137 174.700 -0.014 0.000 0.989 186 T CA -0.626 61.476 62.100 0.003 0.000 1.139 186 T CB 0.413 69.284 68.868 0.006 0.000 0.920 186 T HN 0.439 nan 8.240 nan 0.000 0.537 187 L N 2.761 123.960 121.223 -0.039 0.000 2.401 187 L HA 0.843 5.182 4.340 -0.001 0.000 0.266 187 L C -0.422 176.373 176.870 -0.125 0.000 0.991 187 L CA -1.247 53.558 54.840 -0.058 0.000 0.818 187 L CB 1.931 43.978 42.059 -0.020 0.000 1.321 187 L HN 0.882 nan 8.230 nan 0.000 0.413 188 R N 2.941 123.350 120.500 -0.150 0.000 2.807 188 R HA 0.949 5.288 4.340 -0.001 0.000 0.276 188 R C -0.893 175.357 176.300 -0.083 0.000 0.979 188 R CA -0.873 55.096 56.100 -0.219 0.000 0.928 188 R CB 2.171 32.216 30.300 -0.425 0.000 1.191 188 R HN 0.927 nan 8.270 nan 0.000 0.471 189 I N -1.746 118.806 120.570 -0.030 0.000 2.957 189 I HA 0.643 4.812 4.170 -0.001 0.000 0.310 189 I C -1.260 174.853 176.117 -0.007 0.000 1.063 189 I CA -0.942 60.356 61.300 -0.002 0.000 1.033 189 I CB 2.558 40.582 38.000 0.040 0.000 1.230 189 I HN 0.575 nan 8.210 nan 0.000 0.447 190 D N 2.462 122.822 120.400 -0.067 0.000 2.764 190 D HA 0.515 5.154 4.640 -0.001 0.000 0.227 190 D C -0.118 176.045 176.300 -0.229 0.000 1.347 190 D CA -0.334 53.597 54.000 -0.115 0.000 0.953 190 D CB 2.356 43.109 40.800 -0.079 0.000 1.476 190 D HN 0.766 nan 8.370 nan 0.000 0.585 191 A N 3.424 126.026 122.820 -0.363 0.000 2.169 191 A HA 0.126 4.445 4.320 -0.001 0.000 0.210 191 A C 0.793 178.143 177.584 -0.389 0.000 1.168 191 A CA 0.022 51.696 52.037 -0.605 0.000 0.813 191 A CB -0.175 18.083 19.000 -1.237 0.000 0.861 191 A HN 0.684 nan 8.150 nan 0.000 0.481 192 N N 0.474 119.032 118.700 -0.238 0.000 2.686 192 N HA -0.234 4.506 4.740 -0.001 0.000 0.261 192 N C -0.426 175.005 175.510 -0.131 0.000 1.001 192 N CA 1.296 54.263 53.050 -0.140 0.000 0.764 192 N CB -1.420 37.014 38.487 -0.088 0.000 0.898 192 N HN 0.769 nan 8.380 nan 0.000 0.544 193 Q N -3.869 115.847 119.800 -0.140 0.000 2.489 193 Q HA -0.234 4.105 4.340 -0.001 0.000 0.259 193 Q C 1.277 177.218 176.000 -0.099 0.000 0.934 193 Q CA 1.112 56.868 55.803 -0.078 0.000 1.131 193 Q CB -1.809 26.919 28.738 -0.018 0.000 1.472 193 Q HN 0.680 nan 8.270 nan 0.000 0.560 194 G N -0.925 107.724 108.800 -0.252 0.000 2.464 194 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.217 194 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.217 194 G C 0.087 174.952 174.900 -0.059 0.000 1.138 194 G CA 0.088 45.051 45.100 -0.229 0.000 0.793 194 G HN 0.217 nan 8.290 nan 0.000 0.539 195 W N 1.239 122.550 121.300 0.018 0.000 2.516 195 W HA 0.602 5.262 4.660 -0.001 0.000 0.343 195 W C 0.673 177.202 176.519 0.018 0.000 1.094 195 W CA -1.730 55.624 57.345 0.015 0.000 1.250 195 W CB 0.671 30.139 29.460 0.014 0.000 1.308 195 W HN 0.067 nan 8.180 nan 0.000 0.588 196 S N -0.164 115.690 115.700 0.256 0.000 2.614 196 S HA 0.178 4.647 4.470 -0.001 0.000 0.265 196 S C 0.837 175.519 174.600 0.135 0.000 1.303 196 S CA -0.633 57.655 58.200 0.147 0.000 1.000 196 S CB 1.129 64.383 63.200 0.091 0.000 0.935 196 S HN 0.257 nan 8.310 nan 0.000 0.551 197 V N 1.159 121.127 119.914 0.091 0.000 2.324 197 V HA -0.184 3.936 4.120 -0.001 0.000 0.250 197 V C 2.790 178.906 176.094 0.036 0.000 1.060 197 V CA 2.558 64.900 62.300 0.070 0.000 1.042 197 V CB -1.323 30.526 31.823 0.044 0.000 0.650 197 V HN 0.948 nan 8.190 nan 0.000 0.450 198 E N 0.475 120.686 120.200 0.018 0.000 2.005 198 E HA -0.186 4.163 4.350 -0.001 0.000 0.198 198 E C 2.350 178.912 176.600 -0.063 0.000 1.010 198 E CA 2.201 58.592 56.400 -0.016 0.000 0.825 198 E CB -0.803 28.890 29.700 -0.010 0.000 0.769 198 E HN 0.585 nan 8.360 nan 0.000 0.456 199 T N 0.755 115.266 114.554 -0.071 0.000 2.721 199 T HA -0.256 4.094 4.350 -0.001 0.000 0.268 199 T C 1.770 176.226 174.700 -0.407 0.000 1.038 199 T CA 1.529 63.511 62.100 -0.197 0.000 1.145 199 T CB -0.574 68.214 68.868 -0.133 0.000 0.858 199 T HN 0.340 nan 8.240 nan 0.000 0.459 200 A N 1.283 123.973 122.820 -0.217 0.000 1.865 200 A HA -0.078 4.241 4.320 -0.001 0.000 0.217 200 A C 2.301 179.721 177.584 -0.273 0.000 1.191 200 A CA 1.547 53.451 52.037 -0.222 0.000 0.623 200 A CB -0.821 18.296 19.000 0.195 0.000 0.826 200 A HN 0.538 nan 8.150 nan 0.000 0.444 201 I N -0.520 119.972 120.570 -0.131 0.000 2.252 201 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 201 I C 2.511 178.545 176.117 -0.138 0.000 1.102 201 I CA 1.591 62.833 61.300 -0.097 0.000 1.385 201 I CB -0.468 37.503 38.000 -0.048 0.000 1.064 201 I HN 0.432 nan 8.210 nan 0.000 0.414 202 E N 0.310 120.408 120.200 -0.170 0.000 2.051 202 E HA -0.173 4.177 4.350 -0.001 0.000 0.192 202 E C 2.156 178.630 176.600 -0.210 0.000 0.991 202 E CA 1.828 58.132 56.400 -0.160 0.000 0.799 202 E CB -0.161 29.451 29.700 -0.146 0.000 0.748 202 E HN 0.434 nan 8.360 nan 0.000 0.449 203 T N 1.383 115.713 114.554 -0.372 0.000 2.821 203 T HA -0.049 4.301 4.350 -0.001 0.000 0.267 203 T C 1.891 176.409 174.700 -0.305 0.000 1.046 203 T CA 0.630 62.467 62.100 -0.438 0.000 1.139 203 T CB -0.041 68.291 68.868 -0.894 0.000 0.871 203 T HN 0.070 nan 8.240 nan 0.000 0.454 204 L N 1.286 122.338 121.223 -0.284 0.000 2.217 204 L HA -0.048 4.291 4.340 -0.001 0.000 0.211 204 L C 2.928 179.772 176.870 -0.044 0.000 1.107 204 L CA 1.296 56.072 54.840 -0.107 0.000 0.783 204 L CB -0.723 41.311 42.059 -0.042 0.000 0.919 204 L HN 0.446 nan 8.230 nan 0.000 0.442 205 T N -3.022 111.495 114.554 -0.061 0.000 2.978 205 T HA -0.069 4.280 4.350 -0.001 0.000 0.262 205 T C 1.807 176.496 174.700 -0.019 0.000 1.063 205 T CA 0.381 62.462 62.100 -0.032 0.000 1.140 205 T CB -0.289 68.558 68.868 -0.036 0.000 0.886 205 T HN 0.170 nan 8.240 nan 0.000 0.470 206 L N -0.004 121.201 121.223 -0.031 0.000 2.362 206 L HA 0.201 4.540 4.340 -0.001 0.000 0.219 206 L C 2.107 179.034 176.870 0.096 0.000 1.134 206 L CA 0.837 55.682 54.840 0.009 0.000 0.807 206 L CB -0.208 41.839 42.059 -0.020 0.000 0.927 206 L HN 0.309 nan 8.230 nan 0.000 0.447 207 L N -1.582 119.695 121.223 0.091 0.000 2.556 207 L HA -0.013 4.327 4.340 -0.001 0.000 0.226 207 L C 2.234 179.219 176.870 0.191 0.000 1.089 207 L CA 0.093 55.057 54.840 0.206 0.000 0.864 207 L CB -0.109 42.022 42.059 0.119 0.000 1.067 207 L HN 0.214 nan 8.230 nan 0.000 0.477 208 E N 1.587 121.835 120.200 0.079 0.000 2.114 208 E HA -0.248 4.101 4.350 -0.001 0.000 0.199 208 E C -0.616 175.986 176.600 0.003 0.000 1.008 208 E CA 1.673 58.096 56.400 0.039 0.000 0.810 208 E CB -0.550 29.155 29.700 0.008 0.000 0.739 208 E HN 0.284 nan 8.360 nan 0.000 0.456 209 P HA -0.178 nan 4.420 nan 0.000 0.217 209 P C 0.259 177.410 177.300 -0.248 0.000 1.151 209 P CA 1.357 64.324 63.100 -0.223 0.000 0.849 209 P CB -0.200 31.249 31.700 -0.419 0.000 0.787 210 Y N -1.885 118.412 120.300 -0.005 0.000 2.477 210 Y HA 0.116 4.666 4.550 -0.001 0.000 0.303 210 Y C 0.636 176.532 175.900 -0.006 0.000 1.202 210 Y CA -0.185 57.913 58.100 -0.004 0.000 1.282 210 Y CB -1.404 37.055 38.460 -0.001 0.000 1.071 210 Y HN -0.048 nan 8.280 nan 0.000 0.510 211 N N 1.353 120.104 118.700 0.085 0.000 2.608 211 N HA -0.226 4.513 4.740 -0.001 0.000 0.273 211 N C -0.958 174.578 175.510 0.043 0.000 1.133 211 N CA 0.503 53.581 53.050 0.046 0.000 0.726 211 N CB -1.185 37.319 38.487 0.028 0.000 0.890 211 N HN 0.549 nan 8.380 nan 0.000 0.548 212 I N -0.968 119.625 120.570 0.039 0.000 2.437 212 I HA 0.388 4.558 4.170 -0.001 0.000 0.298 212 I C 1.389 177.475 176.117 -0.051 0.000 0.984 212 I CA -0.503 60.796 61.300 -0.001 0.000 1.214 212 I CB 1.716 39.731 38.000 0.025 0.000 1.365 212 I HN 0.415 nan 8.210 nan 0.000 0.469 213 Q N 3.086 122.795 119.800 -0.153 0.000 2.046 213 Q HA -0.046 4.293 4.340 -0.001 0.000 0.200 213 Q C -0.601 175.253 176.000 -0.243 0.000 0.975 213 Q CA 1.871 57.523 55.803 -0.252 0.000 0.836 213 Q CB 0.042 28.513 28.738 -0.446 0.000 0.896 213 Q HN 0.954 nan 8.270 nan 0.000 0.428 214 H N -3.875 115.132 119.070 -0.105 0.000 2.987 214 H HA 0.371 4.926 4.556 -0.001 0.000 0.316 214 H C -1.889 173.408 175.328 -0.051 0.000 1.380 214 H CA -1.470 54.527 56.048 -0.085 0.000 1.160 214 H CB 0.509 30.183 29.762 -0.147 0.000 1.865 214 H HN 0.091 nan 8.280 nan 0.000 0.521 215 C N 1.810 121.233 119.300 0.204 0.000 2.345 215 C HA 0.560 5.019 4.460 -0.001 0.000 0.323 215 C C -0.358 174.686 174.990 0.089 0.000 1.276 215 C CA -0.198 58.908 59.018 0.148 0.000 1.543 215 C CB -0.107 27.739 27.740 0.177 0.000 2.211 215 C HN 0.848 nan 8.230 nan 0.000 0.493 216 E N 2.498 122.721 120.200 0.038 0.000 2.283 216 E HA 0.257 4.606 4.350 -0.001 0.000 0.278 216 E C -0.199 176.375 176.600 -0.043 0.000 1.027 216 E CA 0.078 56.467 56.400 -0.019 0.000 0.843 216 E CB 0.795 30.470 29.700 -0.042 0.000 1.062 216 E HN 0.759 nan 8.360 nan 0.000 0.401 217 E N 2.826 123.016 120.200 -0.018 0.000 2.272 217 E HA -0.196 4.153 4.350 -0.001 0.000 0.160 217 E C -1.892 174.671 176.600 -0.063 0.000 1.627 217 E CA -0.039 56.349 56.400 -0.019 0.000 0.641 217 E CB -0.098 29.579 29.700 -0.038 0.000 1.060 217 E HN 0.327 nan 8.360 nan 0.000 0.324 218 P HA -0.082 nan 4.420 nan 0.000 0.219 218 P C 0.558 177.911 177.300 0.088 0.000 1.150 218 P CA 1.519 64.653 63.100 0.056 0.000 0.814 218 P CB 0.104 32.008 31.700 0.339 0.000 0.787 219 V N -4.407 115.567 119.914 0.100 0.000 3.126 219 V HA 0.599 4.718 4.120 -0.001 0.000 0.314 219 V C 0.248 176.384 176.094 0.069 0.000 1.138 219 V CA -1.463 60.901 62.300 0.107 0.000 1.034 219 V CB 1.051 32.955 31.823 0.136 0.000 1.075 219 V HN -0.005 nan 8.190 nan 0.000 0.442 220 S N 1.195 116.937 115.700 0.070 0.000 2.643 220 S HA -0.037 4.432 4.470 -0.001 0.000 0.310 220 S C 1.524 176.178 174.600 0.090 0.000 1.253 220 S CA 0.738 58.978 58.200 0.066 0.000 1.047 220 S CB 0.169 63.409 63.200 0.067 0.000 0.767 220 S HN 1.117 nan 8.310 nan 0.000 0.498 221 R N 3.894 124.444 120.500 0.084 0.000 2.193 221 R HA -0.097 4.243 4.340 -0.001 0.000 0.229 221 R C 1.068 177.476 176.300 0.180 0.000 1.110 221 R CA 1.463 57.628 56.100 0.108 0.000 0.988 221 R CB -0.618 29.718 30.300 0.062 0.000 0.871 221 R HN 0.562 nan 8.270 nan 0.000 0.458 222 N N 1.088 119.876 118.700 0.146 0.000 2.396 222 N HA -0.018 4.721 4.740 -0.001 0.000 0.180 222 N C 1.068 176.663 175.510 0.142 0.000 1.028 222 N CA 0.819 53.966 53.050 0.161 0.000 0.893 222 N CB 0.122 38.668 38.487 0.098 0.000 0.967 222 N HN 0.316 nan 8.380 nan 0.000 0.440 223 L N 1.397 122.688 121.223 0.113 0.000 2.848 223 L HA 0.142 4.482 4.340 -0.001 0.000 0.240 223 L C 1.152 178.040 176.870 0.030 0.000 1.232 223 L CA -0.326 54.534 54.840 0.034 0.000 1.031 223 L CB -0.451 41.635 42.059 0.045 0.000 1.338 223 L HN 0.154 nan 8.230 nan 0.000 0.509 224 Y N -1.124 119.204 120.300 0.045 0.000 2.384 224 Y HA -0.222 4.327 4.550 -0.001 0.000 0.289 224 Y C 2.434 178.365 175.900 0.052 0.000 1.152 224 Y CA 1.251 59.381 58.100 0.051 0.000 1.258 224 Y CB -1.209 37.282 38.460 0.051 0.000 0.979 224 Y HN 0.284 nan 8.280 nan 0.000 0.549 225 T N -2.001 112.194 114.554 -0.599 0.000 2.962 225 T HA 0.058 4.407 4.350 -0.001 0.000 0.270 225 T C 1.828 176.441 174.700 -0.144 0.000 1.088 225 T CA 0.743 62.586 62.100 -0.429 0.000 1.127 225 T CB -0.583 68.001 68.868 -0.472 0.000 0.883 225 T HN 0.493 nan 8.240 nan 0.000 0.493 226 A N 0.607 123.376 122.820 -0.086 0.000 2.238 226 A HA 0.444 4.764 4.320 -0.001 0.000 0.208 226 A C 2.175 179.774 177.584 0.025 0.000 1.177 226 A CA 0.031 52.058 52.037 -0.018 0.000 0.804 226 A CB -0.750 18.249 19.000 -0.001 0.000 0.823 226 A HN 0.530 nan 8.150 nan 0.000 0.482 227 L N -0.254 120.998 121.223 0.048 0.000 2.017 227 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 227 L C -0.476 176.434 176.870 0.066 0.000 1.073 227 L CA 1.466 56.355 54.840 0.082 0.000 0.745 227 L CB -1.294 40.842 42.059 0.129 0.000 0.894 227 L HN 0.220 nan 8.230 nan 0.000 0.432 228 P HA -0.226 nan 4.420 nan 0.000 0.216 228 P C 1.397 178.717 177.300 0.034 0.000 1.153 228 P CA 1.410 64.538 63.100 0.046 0.000 0.858 228 P CB -0.030 31.694 31.700 0.040 0.000 0.789 229 K N -0.116 120.300 120.400 0.026 0.000 2.063 229 K HA -0.137 4.182 4.320 -0.001 0.000 0.208 229 K C 1.986 178.601 176.600 0.025 0.000 1.048 229 K CA 1.386 57.685 56.287 0.020 0.000 0.928 229 K CB -0.529 31.978 32.500 0.013 0.000 0.713 229 K HN 0.087 nan 8.250 nan 0.000 0.442 230 I N 0.405 120.996 120.570 0.036 0.000 2.353 230 I HA -0.223 3.946 4.170 -0.001 0.000 0.248 230 I C 2.702 178.844 176.117 0.043 0.000 1.119 230 I CA 0.803 62.129 61.300 0.043 0.000 1.417 230 I CB -0.259 37.782 38.000 0.068 0.000 1.078 230 I HN 0.219 nan 8.210 nan 0.000 0.421 231 R N 1.049 121.576 120.500 0.046 0.000 2.096 231 R HA -0.206 4.133 4.340 -0.001 0.000 0.235 231 R C 2.098 178.416 176.300 0.030 0.000 1.127 231 R CA 1.616 57.741 56.100 0.041 0.000 0.968 231 R CB -0.032 30.293 30.300 0.041 0.000 0.861 231 R HN 0.452 nan 8.270 nan 0.000 0.440 232 Q N -1.118 118.697 119.800 0.024 0.000 2.331 232 Q HA 0.075 4.415 4.340 -0.001 0.000 0.203 232 Q C 1.635 177.643 176.000 0.013 0.000 0.944 232 Q CA 0.945 56.758 55.803 0.017 0.000 0.892 232 Q CB 0.450 29.197 28.738 0.015 0.000 0.983 232 Q HN 0.369 nan 8.270 nan 0.000 0.482 233 A N -0.575 122.253 122.820 0.013 0.000 2.178 233 A HA 0.089 4.408 4.320 -0.001 0.000 0.211 233 A C 0.478 178.065 177.584 0.005 0.000 1.157 233 A CA 0.050 52.090 52.037 0.006 0.000 0.780 233 A CB 0.302 19.304 19.000 0.002 0.000 0.828 233 A HN 0.308 nan 8.150 nan 0.000 0.476 234 C N -1.521 117.787 119.300 0.013 0.000 2.498 234 C HA 0.593 5.052 4.460 -0.001 0.000 0.316 234 C C 1.453 176.456 174.990 0.021 0.000 1.209 234 C CA -0.726 58.302 59.018 0.016 0.000 1.518 234 C CB 1.572 29.328 27.740 0.026 0.000 2.147 234 C HN 0.627 nan 8.230 nan 0.000 0.483 235 R N 1.380 121.891 120.500 0.018 0.000 2.075 235 R HA 0.243 4.582 4.340 -0.001 0.000 0.226 235 R C 0.507 176.825 176.300 0.030 0.000 1.114 235 R CA 0.835 56.946 56.100 0.019 0.000 0.972 235 R CB -0.287 30.020 30.300 0.012 0.000 0.869 235 R HN 0.778 nan 8.270 nan 0.000 0.437 236 I N 3.277 123.870 120.570 0.038 0.000 2.741 236 I HA -0.007 4.162 4.170 -0.001 0.000 0.288 236 I C -1.910 174.245 176.117 0.064 0.000 1.192 236 I CA -1.443 59.888 61.300 0.053 0.000 1.426 236 I CB 0.440 38.480 38.000 0.068 0.000 1.367 236 I HN 0.066 nan 8.210 nan 0.000 0.563 237 P HA 0.206 nan 4.420 nan 0.000 0.275 237 P C -0.672 176.677 177.300 0.082 0.000 1.228 237 P CA -0.234 62.907 63.100 0.069 0.000 0.786 237 P CB 0.562 32.308 31.700 0.077 0.000 0.927 238 I N -0.599 120.005 120.570 0.056 0.000 2.441 238 I HA 0.646 4.815 4.170 -0.001 0.000 0.295 238 I C -0.517 175.603 176.117 0.006 0.000 0.994 238 I CA -1.206 60.128 61.300 0.056 0.000 1.144 238 I CB 1.880 39.927 38.000 0.080 0.000 1.314 238 I HN 0.216 nan 8.210 nan 0.000 0.445 239 M N 5.895 125.480 119.600 -0.026 0.000 2.243 239 M HA 0.702 5.182 4.480 -0.001 0.000 0.324 239 M C -0.720 175.587 176.300 0.012 0.000 1.031 239 M CA -0.477 54.780 55.300 -0.071 0.000 0.949 239 M CB 1.584 34.021 32.600 -0.273 0.000 1.615 239 M HN 0.911 nan 8.290 nan 0.000 0.430 240 A N 3.747 126.629 122.820 0.103 0.000 2.362 240 A HA 0.306 4.626 4.320 -0.001 0.000 0.276 240 A C -0.249 177.369 177.584 0.057 0.000 1.153 240 A CA -0.347 51.758 52.037 0.114 0.000 0.813 240 A CB 0.346 19.468 19.000 0.204 0.000 1.081 240 A HN 0.977 nan 8.150 nan 0.000 0.507 241 D N 1.204 121.604 120.400 0.001 0.000 2.949 241 D HA 0.017 4.656 4.640 -0.001 0.000 0.247 241 D C 1.347 177.619 176.300 -0.046 0.000 1.552 241 D CA 0.486 54.462 54.000 -0.040 0.000 1.231 241 D CB -0.099 40.660 40.800 -0.067 0.000 0.990 241 D HN 0.492 nan 8.370 nan 0.000 0.270 242 E N 0.279 120.459 120.200 -0.034 0.000 2.171 242 E HA -0.086 4.263 4.350 -0.001 0.000 0.197 242 E C 2.014 178.594 176.600 -0.032 0.000 0.997 242 E CA 1.185 57.570 56.400 -0.024 0.000 0.810 242 E CB -0.142 29.554 29.700 -0.007 0.000 0.738 242 E HN 0.048 nan 8.360 nan 0.000 0.467 243 S N -0.844 114.842 115.700 -0.024 0.000 2.515 243 S HA -0.031 4.438 4.470 -0.001 0.000 0.231 243 S C 0.637 175.168 174.600 -0.114 0.000 0.987 243 S CA 0.311 58.486 58.200 -0.042 0.000 0.936 243 S CB 0.039 63.258 63.200 0.030 0.000 0.766 243 S HN 0.352 nan 8.310 nan 0.000 0.528 244 C N 1.033 120.255 119.300 -0.129 0.000 2.409 244 C HA 0.556 5.015 4.460 -0.001 0.000 0.297 244 C C 1.296 176.168 174.990 -0.198 0.000 1.083 244 C CA -0.956 57.914 59.018 -0.246 0.000 1.515 244 C CB -1.537 25.936 27.740 -0.446 0.000 1.869 244 C HN 0.582 nan 8.230 nan 0.000 0.413 245 C N 3.289 122.502 119.300 -0.144 0.000 2.598 245 C HA 0.250 4.710 4.460 -0.001 0.000 0.291 245 C C 1.228 176.171 174.990 -0.078 0.000 1.437 245 C CA 0.431 59.401 59.018 -0.080 0.000 1.864 245 C CB -0.967 26.748 27.740 -0.041 0.000 2.068 245 C HN 0.960 nan 8.230 nan 0.000 0.618 246 N N 0.595 119.259 118.700 -0.061 0.000 2.725 246 N HA 0.246 4.985 4.740 -0.001 0.000 0.312 246 N C 0.688 176.139 175.510 -0.098 0.000 1.295 246 N CA 0.303 53.331 53.050 -0.037 0.000 0.914 246 N CB 0.087 38.614 38.487 0.066 0.000 1.177 246 N HN 0.219 nan 8.380 nan 0.000 0.601 247 S N -1.205 114.415 115.700 -0.132 0.000 2.402 247 S HA -0.079 4.390 4.470 -0.001 0.000 0.229 247 S C 1.469 175.931 174.600 -0.230 0.000 1.021 247 S CA 0.513 58.575 58.200 -0.229 0.000 0.974 247 S CB -0.941 62.072 63.200 -0.312 0.000 0.800 247 S HN 0.455 nan 8.310 nan 0.000 0.484 248 F N 2.852 122.771 119.950 -0.052 0.000 2.134 248 F HA -0.033 4.493 4.527 -0.001 0.000 0.299 248 F C 2.450 178.206 175.800 -0.074 0.000 1.097 248 F CA 1.352 59.328 58.000 -0.042 0.000 1.264 248 F CB -0.732 38.252 39.000 -0.025 0.000 1.001 248 F HN 0.158 nan 8.300 nan 0.000 0.479 249 D N 0.283 120.720 120.400 0.063 0.000 2.123 249 D HA -0.176 4.463 4.640 -0.001 0.000 0.196 249 D C 2.359 178.586 176.300 -0.121 0.000 0.992 249 D CA 1.512 55.462 54.000 -0.084 0.000 0.833 249 D CB -0.695 40.019 40.800 -0.144 0.000 0.954 249 D HN 0.255 nan 8.370 nan 0.000 0.455 250 A N 1.030 123.741 122.820 -0.182 0.000 1.845 250 A HA -0.243 4.077 4.320 -0.001 0.000 0.215 250 A C 2.156 179.779 177.584 0.065 0.000 1.195 250 A CA 1.999 53.914 52.037 -0.204 0.000 0.616 250 A CB -0.798 18.032 19.000 -0.283 0.000 0.832 250 A HN 0.285 nan 8.150 nan 0.000 0.443 251 E N -0.579 119.640 120.200 0.032 0.000 2.097 251 E HA -0.279 4.070 4.350 -0.001 0.000 0.196 251 E C 2.289 178.948 176.600 0.098 0.000 1.000 251 E CA 1.563 58.003 56.400 0.067 0.000 0.804 251 E CB -0.141 29.579 29.700 0.033 0.000 0.740 251 E HN 0.563 nan 8.360 nan 0.000 0.454 252 R N -0.086 120.468 120.500 0.090 0.000 2.081 252 R HA -0.097 4.242 4.340 -0.001 0.000 0.235 252 R C 2.522 178.909 176.300 0.145 0.000 1.131 252 R CA 1.206 57.372 56.100 0.110 0.000 0.960 252 R CB -0.122 30.220 30.300 0.070 0.000 0.856 252 R HN 0.254 nan 8.270 nan 0.000 0.436 253 L N 0.104 121.411 121.223 0.140 0.000 2.056 253 L HA -0.159 4.180 4.340 -0.001 0.000 0.207 253 L C 2.298 179.287 176.870 0.197 0.000 1.078 253 L CA 1.100 56.063 54.840 0.205 0.000 0.749 253 L CB -0.288 41.926 42.059 0.258 0.000 0.901 253 L HN 0.238 nan 8.230 nan 0.000 0.433 254 I N -0.511 120.179 120.570 0.199 0.000 2.179 254 I HA -0.340 3.829 4.170 -0.001 0.000 0.242 254 I C 2.664 178.839 176.117 0.097 0.000 1.088 254 I CA 1.278 62.657 61.300 0.130 0.000 1.357 254 I CB -0.246 37.831 38.000 0.128 0.000 1.051 254 I HN 0.320 nan 8.210 nan 0.000 0.409 255 Q N 1.059 120.921 119.800 0.104 0.000 2.152 255 Q HA -0.209 4.131 4.340 -0.001 0.000 0.206 255 Q C 1.834 177.885 176.000 0.085 0.000 0.985 255 Q CA 1.837 57.692 55.803 0.088 0.000 0.863 255 Q CB -0.114 28.681 28.738 0.094 0.000 0.904 255 Q HN 0.771 nan 8.270 nan 0.000 0.422 256 I N -3.133 117.500 120.570 0.104 0.000 3.914 256 I HA 0.209 4.379 4.170 -0.001 0.000 0.333 256 I C -0.645 175.520 176.117 0.080 0.000 1.449 256 I CA -0.341 61.013 61.300 0.090 0.000 1.135 256 I CB 0.057 38.121 38.000 0.107 0.000 1.073 256 I HN 0.069 nan 8.210 nan 0.000 0.401 257 Q N 1.269 121.114 119.800 0.075 0.000 2.443 257 Q HA -0.247 4.092 4.340 -0.001 0.000 0.337 257 Q C 1.267 177.307 176.000 0.066 0.000 1.401 257 Q CA 0.429 56.267 55.803 0.057 0.000 0.943 257 Q CB -0.919 27.843 28.738 0.040 0.000 1.177 257 Q HN 0.824 nan 8.270 nan 0.000 0.394 258 A N -0.774 122.105 122.820 0.098 0.000 2.021 258 A HA 0.151 4.470 4.320 -0.001 0.000 0.216 258 A C 0.930 178.570 177.584 0.094 0.000 1.163 258 A CA 1.238 53.345 52.037 0.117 0.000 0.676 258 A CB 0.275 19.387 19.000 0.187 0.000 0.818 258 A HN 0.952 nan 8.150 nan 0.000 0.453 259 C N -3.917 115.423 119.300 0.065 0.000 3.318 259 C HA 0.643 5.103 4.460 -0.001 0.000 0.322 259 C C 0.184 175.148 174.990 -0.043 0.000 1.398 259 C CA -0.487 58.551 59.018 0.033 0.000 1.339 259 C CB 0.862 28.647 27.740 0.075 0.000 1.668 259 C HN 0.332 nan 8.230 nan 0.000 0.462 260 D N 0.849 121.218 120.400 -0.051 0.000 2.301 260 D HA 0.113 4.753 4.640 -0.001 0.000 0.206 260 D C 0.753 176.961 176.300 -0.153 0.000 0.979 260 D CA 1.429 55.385 54.000 -0.073 0.000 0.874 260 D CB 0.528 41.317 40.800 -0.019 0.000 0.968 260 D HN 0.878 nan 8.370 nan 0.000 0.510 261 S N -0.518 115.072 115.700 -0.184 0.000 2.570 261 S HA 0.554 5.023 4.470 -0.001 0.000 0.270 261 S C -1.058 173.449 174.600 -0.154 0.000 1.149 261 S CA -0.947 57.110 58.200 -0.237 0.000 0.837 261 S CB 1.590 64.712 63.200 -0.130 0.000 1.124 261 S HN -0.161 nan 8.310 nan 0.000 0.465 262 F N 1.748 121.661 119.950 -0.061 0.000 2.458 262 F HA 0.577 5.103 4.527 -0.001 0.000 0.330 262 F C 0.586 176.334 175.800 -0.086 0.000 1.082 262 F CA -1.551 56.411 58.000 -0.065 0.000 0.995 262 F CB 1.270 40.245 39.000 -0.043 0.000 1.170 262 F HN 0.672 nan 8.300 nan 0.000 0.478 263 N N 3.010 121.784 118.700 0.124 0.000 2.485 263 N HA 0.217 4.957 4.740 -0.001 0.000 0.243 263 N C -1.482 174.030 175.510 0.004 0.000 0.987 263 N CA -0.405 52.658 53.050 0.021 0.000 0.940 263 N CB 0.662 39.124 38.487 -0.042 0.000 1.122 263 N HN 0.554 nan 8.380 nan 0.000 0.509 264 L N 3.752 124.992 121.223 0.029 0.000 2.265 264 L HA 0.439 4.778 4.340 -0.001 0.000 0.288 264 L C -0.518 176.367 176.870 0.024 0.000 1.058 264 L CA 0.101 54.949 54.840 0.014 0.000 0.809 264 L CB 0.269 42.353 42.059 0.043 0.000 1.179 264 L HN 0.341 nan 8.230 nan 0.000 0.429 265 K N 5.586 125.993 120.400 0.011 0.000 2.397 265 K HA 0.333 4.652 4.320 -0.001 0.000 0.253 265 K C 0.618 177.258 176.600 0.066 0.000 0.932 265 K CA -0.713 55.593 56.287 0.030 0.000 0.795 265 K CB 2.151 34.656 32.500 0.009 0.000 1.159 265 K HN 0.597 nan 8.250 nan 0.000 0.424 266 L N 0.859 122.112 121.223 0.050 0.000 2.079 266 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 266 L C 2.185 179.113 176.870 0.097 0.000 1.081 266 L CA 1.667 56.537 54.840 0.051 0.000 0.752 266 L CB -0.627 41.441 42.059 0.015 0.000 0.896 266 L HN 0.718 nan 8.230 nan 0.000 0.433 267 S N -0.234 115.566 115.700 0.167 0.000 2.399 267 S HA -0.186 4.283 4.470 -0.001 0.000 0.231 267 S C 1.864 176.607 174.600 0.237 0.000 1.022 267 S CA 0.962 59.288 58.200 0.210 0.000 0.983 267 S CB -0.270 63.127 63.200 0.329 0.000 0.803 267 S HN 0.436 nan 8.310 nan 0.000 0.480 268 K N 1.692 122.235 120.400 0.237 0.000 2.103 268 K HA 0.033 4.353 4.320 -0.001 0.000 0.204 268 K C 2.191 178.834 176.600 0.070 0.000 1.052 268 K CA 1.349 57.722 56.287 0.144 0.000 0.945 268 K CB -0.243 32.313 32.500 0.094 0.000 0.722 268 K HN 0.586 nan 8.250 nan 0.000 0.443 269 S N 0.154 115.888 115.700 0.056 0.000 2.631 269 S HA 0.283 4.753 4.470 -0.001 0.000 0.217 269 S C 0.889 175.515 174.600 0.044 0.000 0.958 269 S CA 0.211 58.427 58.200 0.028 0.000 0.920 269 S CB 0.261 63.465 63.200 0.006 0.000 0.776 269 S HN 0.289 nan 8.310 nan 0.000 0.517 270 A N -0.400 122.456 122.820 0.059 0.000 2.832 270 A HA 0.243 4.563 4.320 -0.001 0.000 0.280 270 A C 1.184 178.817 177.584 0.083 0.000 1.464 270 A CA 0.751 52.825 52.037 0.062 0.000 0.804 270 A CB -1.866 17.158 19.000 0.040 0.000 1.020 270 A HN 2.289 nan 8.150 nan 0.000 0.563 271 G N -2.499 106.350 108.800 0.082 0.000 2.316 271 G HA2 0.242 4.202 3.960 -0.001 0.000 0.349 271 G HA3 0.242 4.202 3.960 -0.001 0.000 0.349 271 G C 0.380 175.318 174.900 0.063 0.000 1.274 271 G CA -0.206 44.954 45.100 0.099 0.000 1.018 271 G HN 0.817 nan 8.290 nan 0.000 0.486 272 I N 0.740 121.339 120.570 0.048 0.000 2.333 272 I HA -0.052 4.118 4.170 -0.001 0.000 0.246 272 I C 3.062 179.164 176.117 -0.025 0.000 1.106 272 I CA 1.898 63.137 61.300 -0.101 0.000 1.411 272 I CB -0.551 37.146 38.000 -0.504 0.000 1.082 272 I HN 0.674 nan 8.210 nan 0.000 0.420 273 T N 0.683 115.336 114.554 0.165 0.000 2.592 273 T HA -0.307 4.042 4.350 -0.001 0.000 0.267 273 T C 1.681 176.425 174.700 0.074 0.000 1.060 273 T CA 2.419 64.635 62.100 0.193 0.000 1.167 273 T CB -0.551 68.449 68.868 0.220 0.000 0.863 273 T HN 0.289 nan 8.240 nan 0.000 0.431 274 N N 0.658 119.389 118.700 0.052 0.000 2.354 274 N HA 0.129 4.868 4.740 -0.001 0.000 0.179 274 N C 1.863 177.363 175.510 -0.017 0.000 1.021 274 N CA 0.844 53.898 53.050 0.006 0.000 0.887 274 N CB -0.335 38.156 38.487 0.006 0.000 0.974 274 N HN 0.384 nan 8.380 nan 0.000 0.437 275 A N 0.485 123.301 122.820 -0.007 0.000 1.978 275 A HA -0.098 4.222 4.320 -0.001 0.000 0.220 275 A C 2.099 179.673 177.584 -0.017 0.000 1.170 275 A CA 0.942 52.970 52.037 -0.016 0.000 0.636 275 A CB -0.713 18.282 19.000 -0.009 0.000 0.810 275 A HN 0.347 nan 8.150 nan 0.000 0.448 276 L N -0.449 120.763 121.223 -0.018 0.000 2.046 276 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 276 L C 2.374 179.234 176.870 -0.018 0.000 1.077 276 L CA 1.260 56.090 54.840 -0.015 0.000 0.747 276 L CB -0.717 41.335 42.059 -0.012 0.000 0.896 276 L HN 0.385 nan 8.230 nan 0.000 0.432 277 N N 0.510 119.191 118.700 -0.030 0.000 2.069 277 N HA -0.160 4.579 4.740 -0.001 0.000 0.191 277 N C 1.905 177.385 175.510 -0.049 0.000 1.031 277 N CA 1.414 54.433 53.050 -0.052 0.000 0.852 277 N CB -0.222 38.211 38.487 -0.090 0.000 1.018 277 N HN 0.323 nan 8.380 nan 0.000 0.423 278 I N 0.904 121.443 120.570 -0.052 0.000 2.208 278 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 278 I C 2.038 178.179 176.117 0.040 0.000 1.097 278 I CA 0.900 62.178 61.300 -0.037 0.000 1.363 278 I CB -0.254 37.693 38.000 -0.089 0.000 1.051 278 I HN 0.052 nan 8.210 nan 0.000 0.413 279 I N 0.557 121.144 120.570 0.027 0.000 2.127 279 I HA -0.330 3.839 4.170 -0.001 0.000 0.241 279 I C 2.791 178.920 176.117 0.021 0.000 1.075 279 I CA 1.452 62.775 61.300 0.039 0.000 1.334 279 I CB -0.367 37.646 38.000 0.022 0.000 1.040 279 I HN 0.178 nan 8.210 nan 0.000 0.405 280 R N 1.454 121.954 120.500 0.000 0.000 2.096 280 R HA -0.191 4.148 4.340 -0.001 0.000 0.240 280 R C 2.169 178.458 176.300 -0.017 0.000 1.139 280 R CA 1.786 57.876 56.100 -0.016 0.000 0.952 280 R CB -0.641 29.645 30.300 -0.023 0.000 0.854 280 R HN 0.292 nan 8.270 nan 0.000 0.436 281 L N -0.017 121.210 121.223 0.006 0.000 2.012 281 L HA -0.139 4.201 4.340 -0.001 0.000 0.210 281 L C 2.684 179.575 176.870 0.035 0.000 1.073 281 L CA 1.443 56.299 54.840 0.026 0.000 0.748 281 L CB -0.759 41.337 42.059 0.061 0.000 0.891 281 L HN 0.422 nan 8.230 nan 0.000 0.431 282 A N -0.223 122.647 122.820 0.083 0.000 1.933 282 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 282 A C 2.147 179.684 177.584 -0.079 0.000 1.175 282 A CA 1.700 53.746 52.037 0.016 0.000 0.628 282 A CB -0.426 18.624 19.000 0.084 0.000 0.814 282 A HN 0.456 nan 8.150 nan 0.000 0.444 283 E N -0.399 119.756 120.200 -0.075 0.000 2.023 283 E HA -0.251 4.098 4.350 -0.001 0.000 0.196 283 E C 2.201 178.635 176.600 -0.277 0.000 1.003 283 E CA 1.568 57.884 56.400 -0.139 0.000 0.809 283 E CB -0.244 29.401 29.700 -0.091 0.000 0.755 283 E HN 0.724 nan 8.360 nan 0.000 0.449 284 Q N -0.614 119.065 119.800 -0.201 0.000 2.368 284 Q HA -0.096 4.243 4.340 -0.001 0.000 0.210 284 Q C 1.105 176.937 176.000 -0.280 0.000 0.982 284 Q CA 1.030 56.696 55.803 -0.227 0.000 0.884 284 Q CB 0.143 28.821 28.738 -0.100 0.000 0.933 284 Q HN 0.169 nan 8.270 nan 0.000 0.460 285 A N -0.626 122.053 122.820 -0.235 0.000 2.564 285 A HA 0.099 4.418 4.320 -0.001 0.000 0.279 285 A C -0.642 176.905 177.584 -0.063 0.000 1.232 285 A CA -0.474 51.496 52.037 -0.111 0.000 0.950 285 A CB 0.011 18.979 19.000 -0.054 0.000 1.138 285 A HN 0.389 nan 8.150 nan 0.000 0.526 286 H N -1.030 118.012 119.070 -0.046 0.000 2.557 286 H HA -0.170 4.385 4.556 -0.001 0.000 0.319 286 H C -0.145 175.136 175.328 -0.078 0.000 1.102 286 H CA 1.304 57.321 56.048 -0.052 0.000 1.126 286 H CB -1.367 28.373 29.762 -0.038 0.000 1.498 286 H HN 0.582 nan 8.280 nan 0.000 0.411 287 M N 2.167 121.728 119.600 -0.065 0.000 2.167 287 M HA 0.258 4.737 4.480 -0.001 0.000 0.333 287 M C -2.080 174.148 176.300 -0.120 0.000 1.030 287 M CA -1.568 53.648 55.300 -0.140 0.000 0.963 287 M CB 2.008 34.414 32.600 -0.324 0.000 1.589 287 M HN -0.115 nan 8.290 nan 0.000 0.431 288 P HA 0.096 nan 4.420 nan 0.000 0.268 288 P C -1.103 176.170 177.300 -0.046 0.000 1.205 288 P CA -0.174 62.887 63.100 -0.064 0.000 0.771 288 P CB 0.760 32.471 31.700 0.018 0.000 0.858 289 V N 3.832 123.713 119.914 -0.055 0.000 2.495 289 V HA 0.309 4.428 4.120 -0.001 0.000 0.298 289 V C 0.280 176.360 176.094 -0.025 0.000 1.031 289 V CA -0.534 61.769 62.300 0.004 0.000 0.871 289 V CB 1.611 33.450 31.823 0.028 0.000 0.988 289 V HN 0.558 nan 8.190 nan 0.000 0.432 290 Q N 3.436 123.255 119.800 0.032 0.000 2.325 290 Q HA 0.580 4.919 4.340 -0.001 0.000 0.262 290 Q C -1.414 174.574 176.000 -0.020 0.000 0.968 290 Q CA -0.466 55.329 55.803 -0.014 0.000 0.877 290 Q CB 1.920 30.673 28.738 0.026 0.000 1.253 290 Q HN 0.589 nan 8.270 nan 0.000 0.448 291 V N 4.098 123.984 119.914 -0.045 0.000 2.498 291 V HA 0.620 4.740 4.120 -0.001 0.000 0.279 291 V C 0.660 176.919 176.094 0.275 0.000 1.048 291 V CA 0.237 62.629 62.300 0.153 0.000 0.967 291 V CB 0.934 32.955 31.823 0.329 0.000 0.988 291 V HN 0.939 nan 8.190 nan 0.000 0.473 292 G N 2.515 111.478 108.800 0.272 0.000 3.247 292 G HA2 0.920 4.880 3.960 -0.001 0.000 0.226 292 G HA3 0.920 4.880 3.960 -0.001 0.000 0.226 292 G C -0.267 174.749 174.900 0.193 0.000 1.220 292 G CA -0.171 45.102 45.100 0.288 0.000 0.875 292 G HN 1.175 nan 8.290 nan 0.000 0.606 293 G N -2.282 106.512 108.800 -0.010 0.000 2.348 293 G HA2 0.492 4.451 3.960 -0.001 0.000 0.296 293 G HA3 0.492 4.451 3.960 -0.001 0.000 0.296 293 G C -1.052 173.598 174.900 -0.417 0.000 1.258 293 G CA -0.410 44.538 45.100 -0.253 0.000 0.868 293 G HN 0.433 nan 8.290 nan 0.000 0.488 294 F N -1.448 118.528 119.950 0.042 0.000 2.186 294 F HA 0.588 5.115 4.527 -0.001 0.000 0.195 294 F C 1.393 177.338 175.800 0.241 0.000 1.284 294 F CA -0.348 57.708 58.000 0.093 0.000 1.259 294 F CB -0.057 39.035 39.000 0.153 0.000 1.795 294 F HN 0.192 nan 8.300 nan 0.000 0.270 295 L N 0.834 122.387 121.223 0.550 0.000 2.872 295 L HA 0.290 4.629 4.340 -0.001 0.000 0.245 295 L C -0.484 176.688 176.870 0.504 0.000 1.211 295 L CA -0.098 55.006 54.840 0.440 0.000 1.013 295 L CB -1.395 40.859 42.059 0.324 0.000 1.326 295 L HN 0.158 nan 8.230 nan 0.000 0.525 296 E N -0.261 120.182 120.200 0.406 0.000 2.467 296 E HA 0.075 4.424 4.350 -0.001 0.000 0.264 296 E C 0.976 177.839 176.600 0.440 0.000 1.020 296 E CA 0.374 56.956 56.400 0.303 0.000 0.945 296 E CB 0.383 30.050 29.700 -0.056 0.000 0.942 296 E HN 0.352 nan 8.360 nan 0.000 0.449 297 S N 2.367 118.274 115.700 0.346 0.000 2.625 297 S HA 0.118 4.588 4.470 -0.001 0.000 0.258 297 S C 1.001 175.630 174.600 0.048 0.000 1.256 297 S CA -0.390 57.842 58.200 0.053 0.000 0.983 297 S CB 0.687 64.013 63.200 0.211 0.000 1.032 297 S HN 0.544 nan 8.310 nan 0.000 0.572 298 R N -0.572 119.866 120.500 -0.103 0.000 2.241 298 R HA -0.001 4.338 4.340 -0.001 0.000 0.224 298 R C 2.094 178.379 176.300 -0.025 0.000 1.101 298 R CA 0.967 57.058 56.100 -0.015 0.000 0.995 298 R CB -0.758 29.514 30.300 -0.046 0.000 0.870 298 R HN 0.676 nan 8.270 nan 0.000 0.463 299 L N -0.253 120.918 121.223 -0.086 0.000 2.005 299 L HA -0.035 4.304 4.340 -0.001 0.000 0.207 299 L C 2.256 179.100 176.870 -0.042 0.000 1.072 299 L CA 1.804 56.561 54.840 -0.139 0.000 0.744 299 L CB -0.630 41.249 42.059 -0.300 0.000 0.895 299 L HN 0.167 nan 8.230 nan 0.000 0.433 300 G N -0.645 108.154 108.800 -0.001 0.000 2.446 300 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.217 300 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.217 300 G C 1.315 176.096 174.900 -0.198 0.000 1.168 300 G CA 0.959 46.011 45.100 -0.079 0.000 0.771 300 G HN 0.393 nan 8.290 nan 0.000 0.551 301 F N 1.233 121.088 119.950 -0.159 0.000 2.451 301 F HA 0.044 4.570 4.527 -0.001 0.000 0.299 301 F C 2.952 178.512 175.800 -0.399 0.000 1.101 301 F CA 1.315 59.094 58.000 -0.367 0.000 1.436 301 F CB -0.230 38.542 39.000 -0.380 0.000 1.074 301 F HN 0.034 nan 8.300 nan 0.000 0.553 302 T N -0.465 114.052 114.554 -0.061 0.000 2.821 302 T HA -0.142 4.207 4.350 -0.001 0.000 0.267 302 T C 2.333 177.075 174.700 0.071 0.000 1.046 302 T CA 1.160 63.235 62.100 -0.041 0.000 1.139 302 T CB -0.430 68.438 68.868 0.001 0.000 0.871 302 T HN 0.291 nan 8.240 nan 0.000 0.454 303 A N 1.583 124.425 122.820 0.037 0.000 1.877 303 A HA 0.127 4.446 4.320 -0.001 0.000 0.216 303 A C 2.661 180.262 177.584 0.028 0.000 1.186 303 A CA 1.881 53.956 52.037 0.064 0.000 0.620 303 A CB -1.211 17.788 19.000 -0.001 0.000 0.822 303 A HN 0.493 nan 8.150 nan 0.000 0.443 304 A N -0.066 122.688 122.820 -0.109 0.000 1.892 304 A HA 0.057 4.377 4.320 -0.001 0.000 0.218 304 A C 2.528 180.131 177.584 0.031 0.000 1.188 304 A CA 2.507 54.485 52.037 -0.098 0.000 0.631 304 A CB -1.130 17.673 19.000 -0.327 0.000 0.822 304 A HN 1.162 nan 8.150 nan 0.000 0.447 305 A N -1.531 121.218 122.820 -0.119 0.000 1.933 305 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 305 A C 2.059 179.664 177.584 0.036 0.000 1.175 305 A CA 1.573 53.641 52.037 0.051 0.000 0.628 305 A CB -0.911 18.031 19.000 -0.098 0.000 0.814 305 A HN 0.686 nan 8.150 nan 0.000 0.444 306 H N -0.704 118.404 119.070 0.063 0.000 2.321 306 H HA -0.097 4.458 4.556 -0.001 0.000 0.300 306 H C 2.330 177.734 175.328 0.127 0.000 1.087 306 H CA 1.890 58.014 56.048 0.127 0.000 1.319 306 H CB -0.385 29.454 29.762 0.128 0.000 1.379 306 H HN 0.289 nan 8.280 nan 0.000 0.501 307 V N 1.202 121.247 119.914 0.217 0.000 2.407 307 V HA -0.241 3.878 4.120 -0.001 0.000 0.248 307 V C 2.803 178.991 176.094 0.156 0.000 1.055 307 V CA 1.409 63.793 62.300 0.139 0.000 1.049 307 V CB -0.999 30.872 31.823 0.080 0.000 0.662 307 V HN 0.464 nan 8.190 nan 0.000 0.455 308 A N -0.421 122.528 122.820 0.215 0.000 2.032 308 A HA -0.151 4.169 4.320 -0.001 0.000 0.221 308 A C 2.009 179.706 177.584 0.188 0.000 1.165 308 A CA 1.560 53.760 52.037 0.270 0.000 0.645 308 A CB -0.506 18.777 19.000 0.473 0.000 0.807 308 A HN 0.560 nan 8.150 nan 0.000 0.453 309 L N -0.725 120.570 121.223 0.121 0.000 2.612 309 L HA 0.059 4.398 4.340 -0.001 0.000 0.230 309 L C 1.749 178.675 176.870 0.093 0.000 1.140 309 L CA -0.167 54.709 54.840 0.060 0.000 0.896 309 L CB 0.159 42.187 42.059 -0.052 0.000 1.065 309 L HN 0.200 nan 8.230 nan 0.000 0.447 310 V N -1.501 118.475 119.914 0.103 0.000 2.951 310 V HA -0.000 4.119 4.120 -0.001 0.000 0.255 310 V C 0.935 177.061 176.094 0.053 0.000 1.088 310 V CA 0.821 63.172 62.300 0.084 0.000 1.109 310 V CB 0.530 32.395 31.823 0.069 0.000 0.724 310 V HN 0.453 nan 8.190 nan 0.000 0.471 311 S N -1.631 114.096 115.700 0.046 0.000 2.537 311 S HA 0.381 4.850 4.470 -0.001 0.000 0.270 311 S C 0.072 174.681 174.600 0.015 0.000 1.142 311 S CA -0.679 57.535 58.200 0.023 0.000 0.870 311 S CB 1.917 65.124 63.200 0.012 0.000 1.112 311 S HN 0.083 nan 8.310 nan 0.000 0.466 312 K N 1.550 121.952 120.400 0.003 0.000 2.439 312 K HA 0.078 4.398 4.320 -0.001 0.000 0.197 312 K C 1.779 178.359 176.600 -0.033 0.000 1.041 312 K CA 1.279 57.562 56.287 -0.007 0.000 0.970 312 K CB -0.259 32.239 32.500 -0.005 0.000 0.773 312 K HN 0.634 nan 8.250 nan 0.000 0.479 313 T N -0.022 114.511 114.554 -0.035 0.000 2.995 313 T HA 0.084 4.433 4.350 -0.001 0.000 0.269 313 T C 0.438 175.080 174.700 -0.096 0.000 1.091 313 T CA 0.266 62.332 62.100 -0.057 0.000 1.128 313 T CB -0.070 68.771 68.868 -0.045 0.000 0.891 313 T HN 0.048 nan 8.240 nan 0.000 0.492 314 I N 1.600 122.122 120.570 -0.080 0.000 2.496 314 I HA 0.168 4.338 4.170 -0.001 0.000 0.285 314 I C 1.140 177.111 176.117 -0.243 0.000 1.080 314 I CA -0.439 60.778 61.300 -0.139 0.000 1.404 314 I CB 0.987 38.961 38.000 -0.043 0.000 1.403 314 I HN 0.399 nan 8.210 nan 0.000 0.539 315 C N 3.080 122.069 119.300 -0.519 0.000 4.183 315 C HA 0.333 4.792 4.460 -0.001 0.000 0.332 315 C C -0.380 174.054 174.990 -0.926 0.000 2.007 315 C CA -0.612 58.038 59.018 -0.613 0.000 1.657 315 C CB -1.210 26.197 27.740 -0.554 0.000 3.022 315 C HN 0.568 nan 8.230 nan 0.000 0.579 316 Y N 0.319 120.161 120.300 -0.763 0.000 2.524 316 Y HA 0.744 5.293 4.550 -0.001 0.000 0.344 316 Y C -0.589 174.691 175.900 -1.034 0.000 1.012 316 Y CA -1.196 56.535 58.100 -0.614 0.000 1.068 316 Y CB 1.042 39.394 38.460 -0.181 0.000 1.249 316 Y HN 0.206 nan 8.280 nan 0.000 0.468 317 Y N 0.158 120.424 120.300 -0.057 0.000 2.396 317 Y HA 0.354 4.904 4.550 -0.001 0.000 0.332 317 Y C -1.034 174.649 175.900 -0.362 0.000 1.034 317 Y CA -1.354 56.476 58.100 -0.450 0.000 1.057 317 Y CB 1.937 39.960 38.460 -0.728 0.000 1.220 317 Y HN 0.484 nan 8.280 nan 0.000 0.440 318 D N 2.807 123.089 120.400 -0.197 0.000 2.434 318 D HA 0.344 4.983 4.640 -0.001 0.000 0.275 318 D C -1.238 175.234 176.300 0.286 0.000 1.172 318 D CA -0.238 53.771 54.000 0.016 0.000 0.916 318 D CB 0.096 40.935 40.800 0.064 0.000 1.041 318 D HN 0.298 nan 8.370 nan 0.000 0.501 319 F N 1.744 121.680 119.950 -0.023 0.000 2.879 319 F HA 0.195 4.722 4.527 -0.001 0.000 0.354 319 F C 1.168 176.666 175.800 -0.503 0.000 1.291 319 F CA -0.894 56.895 58.000 -0.353 0.000 1.238 319 F CB 0.297 39.222 39.000 -0.126 0.000 1.005 319 F HN 0.295 nan 8.300 nan 0.000 0.508 320 D N -1.716 118.509 120.400 -0.292 0.000 2.277 320 D HA -0.102 4.538 4.640 -0.001 0.000 0.209 320 D C 1.686 177.696 176.300 -0.482 0.000 0.970 320 D CA 1.153 54.938 54.000 -0.358 0.000 0.874 320 D CB -0.828 39.626 40.800 -0.577 0.000 0.982 320 D HN 0.259 nan 8.370 nan 0.000 0.504 321 T N -0.562 113.711 114.554 -0.469 0.000 2.778 321 T HA -0.098 4.251 4.350 -0.001 0.000 0.269 321 T C -0.790 173.780 174.700 -0.217 0.000 1.050 321 T CA 1.030 62.954 62.100 -0.294 0.000 1.137 321 T CB -1.560 67.232 68.868 -0.127 0.000 0.860 321 T HN 0.109 nan 8.240 nan 0.000 0.468 322 P HA 0.042 nan 4.420 nan 0.000 0.218 322 P C 1.454 178.438 177.300 -0.527 0.000 1.148 322 P CA 0.759 63.416 63.100 -0.738 0.000 0.822 322 P CB -0.369 30.994 31.700 -0.561 0.000 0.784 323 L N -2.182 118.808 121.223 -0.389 0.000 2.549 323 L HA -0.052 4.288 4.340 -0.001 0.000 0.230 323 L C 2.030 178.914 176.870 0.023 0.000 1.162 323 L CA 1.047 55.767 54.840 -0.199 0.000 0.834 323 L CB -0.791 41.222 42.059 -0.077 0.000 0.947 323 L HN 0.061 nan 8.230 nan 0.000 0.452 324 M N -1.717 117.934 119.600 0.084 0.000 2.441 324 M HA 0.134 4.614 4.480 -0.001 0.000 0.244 324 M C -0.109 176.355 176.300 0.273 0.000 1.122 324 M CA -0.090 55.319 55.300 0.180 0.000 1.041 324 M CB 0.356 33.037 32.600 0.135 0.000 1.438 324 M HN -0.087 nan 8.290 nan 0.000 0.484 325 F N 1.717 121.648 119.950 -0.031 0.000 2.506 325 F HA 0.015 4.542 4.527 -0.001 0.000 0.351 325 F C 1.635 177.426 175.800 -0.015 0.000 1.136 325 F CA -0.050 57.938 58.000 -0.019 0.000 1.298 325 F CB 0.199 39.187 39.000 -0.020 0.000 1.145 325 F HN 0.094 nan 8.300 nan 0.000 0.593 326 E N 1.146 121.412 120.200 0.110 0.000 2.150 326 E HA 0.060 4.409 4.350 -0.001 0.000 0.193 326 E C -0.042 176.612 176.600 0.089 0.000 0.985 326 E CA 1.006 57.447 56.400 0.069 0.000 0.814 326 E CB 0.184 29.895 29.700 0.019 0.000 0.752 326 E HN 0.526 nan 8.360 nan 0.000 0.466 327 A N 1.105 124.004 122.820 0.132 0.000 2.437 327 A HA 0.226 4.545 4.320 -0.001 0.000 0.293 327 A C -1.622 176.045 177.584 0.139 0.000 1.038 327 A CA -0.779 51.320 52.037 0.104 0.000 0.708 327 A CB 1.457 20.503 19.000 0.076 0.000 1.251 327 A HN -0.039 nan 8.150 nan 0.000 0.409 328 D N 3.801 124.233 120.400 0.052 0.000 2.365 328 D HA 0.433 5.072 4.640 -0.001 0.000 0.237 328 D C -1.464 174.787 176.300 -0.081 0.000 1.190 328 D CA -1.503 52.491 54.000 -0.011 0.000 0.867 328 D CB 1.250 42.009 40.800 -0.069 0.000 1.050 328 D HN 0.256 nan 8.370 nan 0.000 0.491 329 P HA 0.105 nan 4.420 nan 0.000 0.262 329 P C -0.231 176.946 177.300 -0.205 0.000 1.304 329 P CA -0.182 62.687 63.100 -0.385 0.000 0.859 329 P CB 0.481 31.533 31.700 -1.080 0.000 1.310 330 V N 1.295 121.107 119.914 -0.171 0.000 2.567 330 V HA 0.317 4.436 4.120 -0.001 0.000 0.289 330 V C 0.657 176.623 176.094 -0.213 0.000 1.049 330 V CA -0.659 61.480 62.300 -0.268 0.000 0.969 330 V CB 1.716 33.371 31.823 -0.281 0.000 0.995 330 V HN 0.012 nan 8.190 nan 0.000 0.471 331 R N 2.701 123.043 120.500 -0.262 0.000 2.338 331 R HA 0.615 4.954 4.340 -0.001 0.000 0.317 331 R C 0.624 176.811 176.300 -0.189 0.000 0.968 331 R CA 0.754 56.746 56.100 -0.180 0.000 0.849 331 R CB 1.080 31.290 30.300 -0.149 0.000 1.128 331 R HN 1.082 nan 8.270 nan 0.000 0.448 332 G N 2.577 111.303 108.800 -0.122 0.000 2.528 332 G HA2 0.029 3.989 3.960 -0.001 0.000 0.262 332 G HA3 0.029 3.989 3.960 -0.001 0.000 0.262 332 G C 0.362 175.201 174.900 -0.102 0.000 1.200 332 G CA -0.343 44.697 45.100 -0.099 0.000 0.951 332 G HN 1.535 nan 8.290 nan 0.000 0.566 333 G N -1.170 107.577 108.800 -0.087 0.000 2.750 333 G HA2 0.260 4.219 3.960 -0.001 0.000 0.228 333 G HA3 0.260 4.219 3.960 -0.001 0.000 0.228 333 G C 0.505 175.365 174.900 -0.067 0.000 1.367 333 G CA 0.677 45.731 45.100 -0.076 0.000 0.871 333 G HN 2.449 nan 8.290 nan 0.000 0.560 334 I N -1.684 118.834 120.570 -0.087 0.000 2.752 334 I HA 0.556 4.725 4.170 -0.001 0.000 0.287 334 I C 0.890 176.951 176.117 -0.094 0.000 1.188 334 I CA -0.539 60.680 61.300 -0.135 0.000 1.427 334 I CB 1.011 38.883 38.000 -0.213 0.000 1.365 334 I HN 1.165 nan 8.210 nan 0.000 0.585 335 V N 6.473 126.320 119.914 -0.113 0.000 2.555 335 V HA 0.456 4.575 4.120 -0.001 0.000 0.302 335 V C -0.955 175.094 176.094 -0.076 0.000 1.038 335 V CA -0.572 61.717 62.300 -0.019 0.000 0.887 335 V CB 1.380 33.197 31.823 -0.009 0.000 0.991 335 V HN 0.657 nan 8.190 nan 0.000 0.434 336 Y N 5.210 125.489 120.300 -0.036 0.000 2.365 336 Y HA 0.467 5.016 4.550 -0.001 0.000 0.340 336 Y C 0.927 176.800 175.900 -0.044 0.000 1.016 336 Y CA -0.043 58.046 58.100 -0.019 0.000 1.196 336 Y CB 0.985 39.456 38.460 0.018 0.000 1.167 336 Y HN 0.697 nan 8.280 nan 0.000 0.509 337 Q N 2.021 121.842 119.800 0.034 0.000 2.364 337 Q HA 0.304 4.643 4.340 -0.001 0.000 0.204 337 Q C -0.545 175.422 176.000 -0.055 0.000 1.002 337 Q CA -1.252 54.541 55.803 -0.016 0.000 1.012 337 Q CB 0.876 29.585 28.738 -0.048 0.000 1.188 337 Q HN 0.586 nan 8.270 nan 0.000 0.522 338 Q N 0.170 119.919 119.800 -0.085 0.000 2.417 338 Q HA 0.222 4.561 4.340 -0.001 0.000 0.241 338 Q C -0.525 175.386 176.000 -0.149 0.000 1.008 338 Q CA -0.188 55.532 55.803 -0.139 0.000 0.901 338 Q CB 0.632 29.304 28.738 -0.111 0.000 1.259 338 Q HN 0.556 nan 8.270 nan 0.000 0.489 339 R N -0.115 120.254 120.500 -0.218 0.000 3.954 339 R HA -0.211 4.129 4.340 -0.001 0.000 0.422 339 R C 0.755 176.981 176.300 -0.124 0.000 1.091 339 R CA 0.450 56.452 56.100 -0.165 0.000 1.168 339 R CB -2.383 27.870 30.300 -0.079 0.000 1.752 339 R HN 1.247 nan 8.270 nan 0.000 0.547 340 G N 0.440 109.124 108.800 -0.194 0.000 2.160 340 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.251 340 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.251 340 G C 0.268 175.210 174.900 0.070 0.000 1.008 340 G CA 0.393 45.544 45.100 0.086 0.000 0.724 340 G HN 0.399 nan 8.290 nan 0.000 0.514 341 I N 1.187 121.739 120.570 -0.030 0.000 2.588 341 I HA 0.266 4.435 4.170 -0.001 0.000 0.283 341 I C 0.724 176.760 176.117 -0.135 0.000 1.119 341 I CA -0.338 60.911 61.300 -0.085 0.000 1.419 341 I CB 0.657 38.604 38.000 -0.087 0.000 1.394 341 I HN -0.052 nan 8.210 nan 0.000 0.562 342 I N 5.831 126.280 120.570 -0.203 0.000 2.404 342 I HA 0.366 4.535 4.170 -0.001 0.000 0.293 342 I C -0.018 175.963 176.117 -0.228 0.000 0.992 342 I CA -0.457 60.680 61.300 -0.272 0.000 1.149 342 I CB 1.513 39.344 38.000 -0.283 0.000 1.315 342 I HN 0.605 nan 8.210 nan 0.000 0.446 343 E N 4.247 124.322 120.200 -0.209 0.000 2.179 343 E HA 0.489 4.838 4.350 -0.001 0.000 0.275 343 E C -1.181 175.307 176.600 -0.187 0.000 0.945 343 E CA -0.674 55.621 56.400 -0.175 0.000 0.792 343 E CB 2.872 32.498 29.700 -0.124 0.000 1.125 343 E HN 0.267 nan 8.360 nan 0.000 0.397 344 V N 5.139 124.927 119.914 -0.209 0.000 2.427 344 V HA 0.242 4.361 4.120 -0.001 0.000 0.286 344 V C -2.140 173.881 176.094 -0.121 0.000 1.034 344 V CA -1.990 60.162 62.300 -0.246 0.000 0.893 344 V CB 1.186 32.766 31.823 -0.404 0.000 0.982 344 V HN 0.626 nan 8.190 nan 0.000 0.452 345 P HA 0.037 nan 4.420 nan 0.000 0.266 345 P C 0.257 177.665 177.300 0.179 0.000 1.193 345 P CA 0.306 63.440 63.100 0.056 0.000 0.770 345 P CB 0.812 32.570 31.700 0.096 0.000 0.836 346 E N -0.071 120.218 120.200 0.148 0.000 2.511 346 E HA 0.023 4.372 4.350 -0.001 0.000 0.209 346 E C 0.220 176.885 176.600 0.108 0.000 0.986 346 E CA 0.005 56.517 56.400 0.186 0.000 0.974 346 E CB 0.143 29.924 29.700 0.136 0.000 1.030 346 E HN 0.572 nan 8.360 nan 0.000 0.490 347 T N -1.328 113.274 114.554 0.080 0.000 2.813 347 T HA 0.514 4.863 4.350 -0.001 0.000 0.297 347 T C 0.667 175.383 174.700 0.027 0.000 1.036 347 T CA -0.396 61.728 62.100 0.040 0.000 1.044 347 T CB 1.351 70.234 68.868 0.025 0.000 0.993 347 T HN 0.115 nan 8.240 nan 0.000 0.535 348 A N 0.992 123.814 122.820 0.002 0.000 2.483 348 A HA 0.589 4.909 4.320 -0.001 0.000 0.238 348 A C 1.345 178.913 177.584 -0.027 0.000 1.070 348 A CA 0.312 52.337 52.037 -0.020 0.000 0.770 348 A CB -1.284 17.707 19.000 -0.016 0.000 1.008 348 A HN 2.366 nan 8.150 nan 0.000 0.497 349 G N -0.337 108.421 108.800 -0.070 0.000 2.632 349 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.224 349 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.224 349 G C 0.781 175.606 174.900 -0.125 0.000 1.341 349 G CA 0.006 45.052 45.100 -0.090 0.000 0.880 349 G HN 1.405 nan 8.290 nan 0.000 0.566 350 L N 1.122 122.287 121.223 -0.096 0.000 2.081 350 L HA 0.092 4.431 4.340 -0.001 0.000 0.212 350 L C 2.493 179.385 176.870 0.037 0.000 1.080 350 L CA 2.659 57.440 54.840 -0.098 0.000 0.754 350 L CB -0.894 41.156 42.059 -0.016 0.000 0.893 350 L HN 2.513 nan 8.230 nan 0.000 0.433 351 G N -0.693 108.122 108.800 0.025 0.000 2.137 351 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.237 351 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.237 351 G C 0.065 174.955 174.900 -0.016 0.000 1.002 351 G CA 0.365 45.493 45.100 0.046 0.000 0.702 351 G HN 0.873 nan 8.290 nan 0.000 0.515 352 A N -1.756 121.013 122.820 -0.085 0.000 2.606 352 A HA 1.111 5.430 4.320 -0.001 0.000 0.293 352 A C 0.292 177.628 177.584 -0.413 0.000 1.082 352 A CA 0.200 52.109 52.037 -0.214 0.000 0.685 352 A CB 1.365 20.240 19.000 -0.209 0.000 1.284 352 A HN 2.027 nan 8.150 nan 0.000 0.408 353 G N -1.087 107.343 108.800 -0.616 0.000 2.634 353 G HA2 0.580 4.539 3.960 -0.001 0.000 0.309 353 G HA3 0.580 4.539 3.960 -0.001 0.000 0.309 353 G C -2.018 172.316 174.900 -0.944 0.000 1.299 353 G CA -0.453 43.997 45.100 -1.084 0.000 0.798 353 G HN 0.620 nan 8.290 nan 0.000 0.490 354 Y N 0.084 120.085 120.300 -0.498 0.000 2.387 354 Y HA 0.593 5.143 4.550 -0.001 0.000 0.336 354 Y C 0.757 176.608 175.900 -0.082 0.000 1.067 354 Y CA -0.591 57.392 58.100 -0.194 0.000 1.114 354 Y CB 1.956 40.395 38.460 -0.034 0.000 1.208 354 Y HN 0.504 nan 8.280 nan 0.000 0.458 355 Q N 2.651 122.505 119.800 0.089 0.000 2.354 355 Q HA -0.053 4.286 4.340 -0.001 0.000 0.310 355 Q C -0.437 175.649 176.000 0.145 0.000 1.104 355 Q CA 0.165 56.014 55.803 0.077 0.000 0.968 355 Q CB 0.385 29.154 28.738 0.051 0.000 1.251 355 Q HN 0.575 nan 8.270 nan 0.000 0.411 356 K N 1.839 122.299 120.400 0.099 0.000 2.484 356 K HA 0.011 4.330 4.320 -0.001 0.000 0.280 356 K C -0.212 176.461 176.600 0.123 0.000 1.013 356 K CA 0.460 56.808 56.287 0.103 0.000 1.029 356 K CB 0.215 32.757 32.500 0.070 0.000 0.902 356 K HN 0.779 nan 8.250 nan 0.000 0.481 357 D N 0.264 120.734 120.400 0.116 0.000 2.931 357 D HA -0.362 4.277 4.640 -0.001 0.000 0.228 357 D C 0.149 176.516 176.300 0.112 0.000 1.180 357 D CA 1.717 55.774 54.000 0.096 0.000 0.784 357 D CB -1.855 38.988 40.800 0.070 0.000 1.093 357 D HN 0.817 nan 8.370 nan 0.000 0.421 358 Y N 0.434 120.758 120.300 0.040 0.000 2.184 358 Y HA 0.104 4.653 4.550 -0.001 0.000 0.290 358 Y C 2.001 177.900 175.900 -0.001 0.000 1.129 358 Y CA 1.562 59.679 58.100 0.028 0.000 1.144 358 Y CB -0.350 38.138 38.460 0.047 0.000 0.995 358 Y HN 0.196 nan 8.280 nan 0.000 0.513 359 L N 0.256 121.398 121.223 -0.134 0.000 2.079 359 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 359 L C 2.668 179.509 176.870 -0.048 0.000 1.081 359 L CA 1.769 56.450 54.840 -0.266 0.000 0.752 359 L CB -0.922 40.988 42.059 -0.248 0.000 0.896 359 L HN 0.417 nan 8.230 nan 0.000 0.433 360 S N -0.532 115.175 115.700 0.011 0.000 2.474 360 S HA -0.083 4.386 4.470 -0.001 0.000 0.235 360 S C 1.854 176.448 174.600 -0.008 0.000 0.997 360 S CA 0.828 59.057 58.200 0.048 0.000 0.949 360 S CB -0.572 62.658 63.200 0.050 0.000 0.766 360 S HN 0.451 nan 8.310 nan 0.000 0.517 361 G N 0.520 109.269 108.800 -0.085 0.000 2.777 361 G HA2 0.330 4.290 3.960 -0.001 0.000 0.211 361 G HA3 0.330 4.290 3.960 -0.001 0.000 0.211 361 G C 0.227 175.050 174.900 -0.129 0.000 1.149 361 G CA -0.141 44.898 45.100 -0.101 0.000 0.785 361 G HN 0.356 nan 8.290 nan 0.000 0.536 362 L N 0.498 121.634 121.223 -0.145 0.000 2.399 362 L HA 0.333 4.673 4.340 -0.001 0.000 0.266 362 L C 0.505 177.347 176.870 -0.048 0.000 1.114 362 L CA -1.222 53.549 54.840 -0.115 0.000 0.804 362 L CB 1.489 43.486 42.059 -0.104 0.000 1.146 362 L HN 0.177 nan 8.230 nan 0.000 0.451 363 E N 3.604 123.746 120.200 -0.097 0.000 2.366 363 E HA 0.167 4.516 4.350 -0.001 0.000 0.266 363 E C -0.671 175.871 176.600 -0.097 0.000 1.015 363 E CA -0.126 56.198 56.400 -0.128 0.000 0.906 363 E CB 0.460 30.022 29.700 -0.230 0.000 0.979 363 E HN 0.560 nan 8.360 nan 0.000 0.443 364 K N 4.519 124.886 120.400 -0.056 0.000 2.482 364 K HA 0.566 4.886 4.320 -0.001 0.000 0.257 364 K C -1.333 175.292 176.600 0.040 0.000 0.969 364 K CA -0.912 55.323 56.287 -0.087 0.000 0.842 364 K CB 1.655 33.898 32.500 -0.428 0.000 1.359 364 K HN 0.555 nan 8.250 nan 0.000 0.441 365 I N 0.252 120.811 120.570 -0.017 0.000 3.042 365 I HA 0.507 4.676 4.170 -0.001 0.000 0.310 365 I C -1.746 174.261 176.117 -0.184 0.000 1.117 365 I CA -0.858 60.390 61.300 -0.086 0.000 1.003 365 I CB 2.315 40.241 38.000 -0.124 0.000 1.228 365 I HN 0.905 nan 8.210 nan 0.000 0.443 366 C N 7.492 126.711 119.300 -0.135 0.000 2.442 366 C HA 0.563 5.022 4.460 -0.001 0.000 0.335 366 C C -1.080 173.859 174.990 -0.085 0.000 1.134 366 C CA -0.657 58.291 59.018 -0.115 0.000 1.344 366 C CB 0.122 27.801 27.740 -0.101 0.000 1.956 366 C HN 0.488 nan 8.230 nan 0.000 0.438 367 I N 6.487 127.017 120.570 -0.067 0.000 2.297 367 I HA 0.407 4.577 4.170 -0.001 0.000 0.291 367 I C 0.516 176.617 176.117 -0.027 0.000 1.033 367 I CA 0.526 61.800 61.300 -0.043 0.000 1.253 367 I CB -0.378 37.606 38.000 -0.026 0.000 1.396 367 I HN 0.945 nan 8.210 nan 0.000 0.476 368 N N 0.000 118.681 118.700 -0.031 0.000 1.763 368 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 368 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 368 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 368 N HN 0.000 nan 8.380 nan 0.000 0.667