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_B DATA FIRST_RESID 1 DATA SEQUENCE MIITQVELYK SPVKLKEPFK ISLGILTHAN NVIVRIHTAS GHIGYGECSP DATA SEQUENCE FMTIHGESMD TAFIVGQYLA KGLIGTSCLD IVSNSLLMDA IIYGNSCIKS DATA SEQUENCE AFNIALYDLA AQHAGLPLYA FLGGKKDKII QTDYTVSIDE PHKMAADAVQ DATA SEQUENCE IKKNGFEIIK VKVGGSKELD VERIRMIREA AGDSITLRID ANQGWSVETA DATA SEQUENCE IETLTLLEPY NIQHCEEPVS RNLYTALPKI RQACRIPIMA DESCCNSFDA DATA SEQUENCE ERLIQIQACD SFNLKLSKSA GITNALNIIR LAEQAHMPVQ VGGFLESRLG DATA SEQUENCE FTAAAHVALV SKTICYYDFD TPLMFEADPV RGGIVYQQRG IIEVPETAGL DATA SEQUENCE GAGYQKDYLS GLEKICIN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.239 176.300 -0.101 0.000 1.140 1 M CA 0.000 55.210 55.300 -0.150 0.000 0.988 1 M CB 0.000 32.476 32.600 -0.206 0.000 1.302 2 I N 3.592 124.126 120.570 -0.059 0.000 2.474 2 I HA 0.364 4.535 4.170 0.002 0.000 0.287 2 I C 0.357 176.463 176.117 -0.018 0.000 1.048 2 I CA -0.597 60.681 61.300 -0.037 0.000 1.383 2 I CB 0.926 38.912 38.000 -0.023 0.000 1.412 2 I HN 0.766 nan 8.210 nan 0.000 0.531 3 I N 5.960 126.524 120.570 -0.011 0.000 2.452 3 I HA 0.017 4.188 4.170 0.002 0.000 0.287 3 I C 1.358 177.489 176.117 0.023 0.000 1.079 3 I CA 0.150 61.459 61.300 0.014 0.000 1.387 3 I CB 0.834 38.846 38.000 0.020 0.000 1.404 3 I HN 0.737 nan 8.210 nan 0.000 0.522 4 T N 1.697 116.276 114.554 0.041 0.000 3.018 4 T HA 0.134 4.485 4.350 0.002 0.000 0.246 4 T C 0.308 175.020 174.700 0.020 0.000 1.026 4 T CA -0.154 61.961 62.100 0.025 0.000 1.081 4 T CB 0.317 69.198 68.868 0.020 0.000 0.970 4 T HN 0.684 nan 8.240 nan 0.000 0.475 5 Q N 0.048 119.879 119.800 0.051 0.000 2.472 5 Q HA 0.686 5.027 4.340 0.002 0.000 0.281 5 Q C -1.894 174.177 176.000 0.118 0.000 0.997 5 Q CA -1.232 54.593 55.803 0.036 0.000 0.828 5 Q CB 2.460 31.162 28.738 -0.059 0.000 1.443 5 Q HN 0.209 nan 8.270 nan 0.000 0.390 6 V N 0.246 120.213 119.914 0.089 0.000 2.656 6 V HA 0.646 4.767 4.120 0.002 0.000 0.307 6 V C -1.443 174.675 176.094 0.041 0.000 1.051 6 V CA -0.210 62.151 62.300 0.103 0.000 0.893 6 V CB 2.023 33.929 31.823 0.138 0.000 0.999 6 V HN 0.950 nan 8.190 nan 0.000 0.426 7 E N 4.835 125.057 120.200 0.037 0.000 2.195 7 E HA 0.677 5.028 4.350 0.002 0.000 0.271 7 E C -1.399 175.124 176.600 -0.128 0.000 0.923 7 E CA -0.639 55.712 56.400 -0.081 0.000 0.790 7 E CB 2.322 32.002 29.700 -0.033 0.000 1.155 7 E HN 0.709 nan 8.360 nan 0.000 0.402 8 L N 2.941 124.002 121.223 -0.270 0.000 2.365 8 L HA 0.497 4.838 4.340 0.002 0.000 0.273 8 L C -1.237 175.564 176.870 -0.114 0.000 1.000 8 L CA -0.685 54.070 54.840 -0.142 0.000 0.819 8 L CB 0.944 42.841 42.059 -0.270 0.000 1.284 8 L HN 0.519 nan 8.230 nan 0.000 0.418 9 Y N 1.002 121.415 120.300 0.188 0.000 2.425 9 Y HA 0.426 4.977 4.550 0.002 0.000 0.344 9 Y C -0.232 175.732 175.900 0.107 0.000 0.969 9 Y CA -1.011 57.176 58.100 0.145 0.000 1.052 9 Y CB 1.850 40.291 38.460 -0.031 0.000 1.215 9 Y HN 0.332 nan 8.280 nan 0.000 0.451 10 K N 1.774 122.193 120.400 0.031 0.000 2.316 10 K HA 0.294 4.616 4.320 0.002 0.000 0.289 10 K C -0.236 176.332 176.600 -0.054 0.000 1.070 10 K CA -0.291 55.921 56.287 -0.125 0.000 0.928 10 K CB 1.051 33.304 32.500 -0.411 0.000 1.039 10 K HN 0.530 nan 8.250 nan 0.000 0.480 11 S N 5.250 120.949 115.700 -0.002 0.000 2.406 11 S HA 0.332 4.803 4.470 0.002 0.000 0.224 11 S C -2.607 172.020 174.600 0.044 0.000 1.426 11 S CA -1.586 56.636 58.200 0.037 0.000 1.179 11 S CB 0.380 63.635 63.200 0.093 0.000 1.042 11 S HN 0.303 nan 8.310 nan 0.000 0.479 12 P HA 0.350 nan 4.420 nan 0.000 0.300 12 P C -0.747 176.576 177.300 0.038 0.000 1.356 12 P CA -0.558 62.535 63.100 -0.013 0.000 0.823 12 P CB 1.475 33.119 31.700 -0.093 0.000 0.934 13 V N 3.819 123.721 119.914 -0.021 0.000 2.540 13 V HA 0.470 4.591 4.120 0.002 0.000 0.302 13 V C -0.236 175.769 176.094 -0.149 0.000 1.035 13 V CA -1.093 61.156 62.300 -0.085 0.000 0.873 13 V CB 1.753 33.453 31.823 -0.206 0.000 0.992 13 V HN 0.407 nan 8.190 nan 0.000 0.428 14 K N 5.374 125.725 120.400 -0.083 0.000 2.270 14 K HA 0.502 4.823 4.320 0.002 0.000 0.276 14 K C -0.705 175.732 176.600 -0.272 0.000 1.023 14 K CA -0.535 55.566 56.287 -0.311 0.000 0.955 14 K CB 0.814 33.151 32.500 -0.273 0.000 0.975 14 K HN 0.819 nan 8.250 nan 0.000 0.471 15 L N 4.546 125.601 121.223 -0.279 0.000 2.375 15 L HA 0.185 4.526 4.340 0.002 0.000 0.271 15 L C 1.387 178.221 176.870 -0.061 0.000 1.107 15 L CA -0.468 54.300 54.840 -0.119 0.000 0.806 15 L CB 1.122 43.145 42.059 -0.060 0.000 1.146 15 L HN 0.753 nan 8.230 nan 0.000 0.447 16 K N 0.745 121.153 120.400 0.013 0.000 1.991 16 K HA -0.080 4.241 4.320 0.002 0.000 0.212 16 K C 0.111 176.725 176.600 0.023 0.000 1.049 16 K CA 1.220 57.522 56.287 0.025 0.000 0.932 16 K CB 0.071 32.605 32.500 0.057 0.000 0.717 16 K HN 0.489 nan 8.250 nan 0.000 0.441 17 E N 0.674 120.906 120.200 0.054 0.000 2.195 17 E HA 0.268 4.619 4.350 0.002 0.000 0.271 17 E C -2.509 174.136 176.600 0.075 0.000 0.923 17 E CA -2.586 53.849 56.400 0.059 0.000 0.790 17 E CB 1.286 31.035 29.700 0.082 0.000 1.155 17 E HN 0.028 nan 8.360 nan 0.000 0.402 18 P HA 0.041 nan 4.420 nan 0.000 0.266 18 P C -0.482 176.915 177.300 0.161 0.000 1.195 18 P CA -0.025 63.124 63.100 0.082 0.000 0.768 18 P CB 0.263 31.989 31.700 0.044 0.000 0.838 19 F N 3.595 123.565 119.950 0.033 0.000 2.411 19 F HA 0.364 4.893 4.527 0.002 0.000 0.350 19 F C 0.231 176.073 175.800 0.070 0.000 1.114 19 F CA -0.310 57.729 58.000 0.065 0.000 1.135 19 F CB 1.026 40.091 39.000 0.108 0.000 1.120 19 F HN 0.129 nan 8.300 nan 0.000 0.495 20 K N 8.525 128.652 120.400 -0.456 0.000 2.463 20 K HA 0.527 4.848 4.320 0.002 0.000 0.255 20 K C -0.939 175.415 176.600 -0.410 0.000 0.942 20 K CA -0.621 55.488 56.287 -0.296 0.000 0.814 20 K CB 2.051 34.462 32.500 -0.149 0.000 1.122 20 K HN 0.668 nan 8.250 nan 0.000 0.425 21 I N -1.850 118.573 120.570 -0.245 0.000 3.170 21 I HA 0.381 4.553 4.170 0.002 0.000 0.312 21 I C 1.370 177.437 176.117 -0.083 0.000 1.085 21 I CA -0.880 60.316 61.300 -0.173 0.000 0.999 21 I CB 1.974 39.926 38.000 -0.081 0.000 1.233 21 I HN 0.538 nan 8.210 nan 0.000 0.467 22 S N 1.356 117.005 115.700 -0.085 0.000 2.442 22 S HA -0.047 4.424 4.470 0.002 0.000 0.236 22 S C 1.461 176.046 174.600 -0.025 0.000 1.007 22 S CA 0.864 59.021 58.200 -0.071 0.000 0.965 22 S CB -0.613 62.513 63.200 -0.123 0.000 0.773 22 S HN 0.704 nan 8.310 nan 0.000 0.504 23 L N 0.704 121.933 121.223 0.010 0.000 2.446 23 L HA 0.384 4.725 4.340 0.002 0.000 0.219 23 L C 1.364 178.266 176.870 0.053 0.000 1.116 23 L CA 0.381 55.250 54.840 0.048 0.000 0.844 23 L CB -0.214 41.906 42.059 0.101 0.000 0.970 23 L HN 0.648 nan 8.230 nan 0.000 0.457 24 G N -0.395 108.432 108.800 0.045 0.000 2.337 24 G HA2 0.257 4.218 3.960 0.002 0.000 0.298 24 G HA3 0.257 4.218 3.960 0.002 0.000 0.298 24 G C -1.653 173.263 174.900 0.027 0.000 1.335 24 G CA -0.814 44.306 45.100 0.033 0.000 0.875 24 G HN -0.137 nan 8.290 nan 0.000 0.579 25 I N 0.326 120.907 120.570 0.018 0.000 2.474 25 I HA 0.578 4.749 4.170 0.002 0.000 0.294 25 I C -0.443 175.695 176.117 0.035 0.000 1.005 25 I CA -0.836 60.480 61.300 0.026 0.000 1.113 25 I CB 1.972 39.981 38.000 0.015 0.000 1.289 25 I HN 0.256 nan 8.210 nan 0.000 0.436 26 L N 4.582 125.857 121.223 0.087 0.000 2.385 26 L HA 0.390 4.731 4.340 0.002 0.000 0.273 26 L C 0.849 177.768 176.870 0.082 0.000 0.990 26 L CA -0.335 54.545 54.840 0.067 0.000 0.821 26 L CB 2.255 44.345 42.059 0.051 0.000 1.279 26 L HN 0.710 nan 8.230 nan 0.000 0.412 27 T N -3.111 111.475 114.554 0.054 0.000 3.014 27 T HA 0.208 4.559 4.350 0.002 0.000 0.250 27 T C 0.625 175.175 174.700 -0.250 0.000 1.060 27 T CA 0.291 62.363 62.100 -0.046 0.000 1.040 27 T CB 0.037 68.894 68.868 -0.019 0.000 0.971 27 T HN 0.445 nan 8.240 nan 0.000 0.497 28 H N 0.200 119.238 119.070 -0.053 0.000 2.821 28 H HA 0.646 5.203 4.556 0.002 0.000 0.373 28 H C -0.990 174.265 175.328 -0.122 0.000 1.165 28 H CA -1.001 54.984 56.048 -0.104 0.000 1.154 28 H CB 2.115 31.819 29.762 -0.097 0.000 1.765 28 H HN 0.255 nan 8.280 nan 0.000 0.549 29 A N 2.854 125.616 122.820 -0.097 0.000 2.666 29 A HA 0.105 4.426 4.320 0.002 0.000 0.312 29 A C 0.034 177.600 177.584 -0.030 0.000 1.471 29 A CA -0.651 51.337 52.037 -0.082 0.000 1.134 29 A CB -0.664 18.197 19.000 -0.231 0.000 1.129 29 A HN 0.546 nan 8.150 nan 0.000 0.539 30 N N 3.278 121.979 118.700 0.002 0.000 2.555 30 N HA 0.099 4.840 4.740 0.002 0.000 0.244 30 N C -0.749 174.770 175.510 0.015 0.000 1.114 30 N CA 0.042 53.083 53.050 -0.015 0.000 0.963 30 N CB 0.576 39.032 38.487 -0.052 0.000 1.276 30 N HN 0.564 nan 8.380 nan 0.000 0.510 31 N N 0.243 118.970 118.700 0.045 0.000 2.477 31 N HA 0.421 5.163 4.740 0.002 0.000 0.284 31 N C -0.376 175.179 175.510 0.074 0.000 1.182 31 N CA -0.478 52.620 53.050 0.080 0.000 0.949 31 N CB 1.648 40.222 38.487 0.144 0.000 1.204 31 N HN -0.018 nan 8.380 nan 0.000 0.526 32 V N 1.442 121.410 119.914 0.091 0.000 2.448 32 V HA 0.479 4.600 4.120 0.002 0.000 0.295 32 V C 0.031 176.198 176.094 0.121 0.000 1.025 32 V CA -0.677 61.700 62.300 0.127 0.000 0.859 32 V CB 1.289 33.200 31.823 0.146 0.000 0.988 32 V HN 0.465 nan 8.190 nan 0.000 0.431 33 I N 4.613 125.270 120.570 0.146 0.000 2.437 33 I HA 0.567 4.738 4.170 0.002 0.000 0.298 33 I C -0.665 175.544 176.117 0.152 0.000 0.984 33 I CA -0.813 60.563 61.300 0.127 0.000 1.214 33 I CB 2.010 39.990 38.000 -0.033 0.000 1.365 33 I HN 0.246 nan 8.210 nan 0.000 0.469 34 V N 6.332 126.275 119.914 0.047 0.000 2.531 34 V HA 0.477 4.599 4.120 0.002 0.000 0.301 34 V C -0.266 175.765 176.094 -0.105 0.000 1.034 34 V CA -0.712 61.503 62.300 -0.142 0.000 0.865 34 V CB 1.941 33.434 31.823 -0.550 0.000 0.995 34 V HN 0.657 nan 8.190 nan 0.000 0.424 35 R N 4.851 125.294 120.500 -0.094 0.000 2.409 35 R HA 0.630 4.971 4.340 0.002 0.000 0.313 35 R C -1.176 175.005 176.300 -0.198 0.000 0.953 35 R CA -0.574 55.379 56.100 -0.244 0.000 0.849 35 R CB 2.196 32.362 30.300 -0.223 0.000 1.171 35 R HN 0.607 nan 8.270 nan 0.000 0.458 36 I N 3.320 123.745 120.570 -0.242 0.000 2.331 36 I HA 0.246 4.417 4.170 0.002 0.000 0.292 36 I C -0.159 175.842 176.117 -0.194 0.000 0.998 36 I CA -0.726 60.503 61.300 -0.118 0.000 1.267 36 I CB 1.091 39.053 38.000 -0.063 0.000 1.386 36 I HN 0.413 nan 8.210 nan 0.000 0.476 37 H N 2.921 121.966 119.070 -0.040 0.000 2.467 37 H HA 0.385 4.942 4.556 0.001 0.000 0.326 37 H C 0.222 175.548 175.328 -0.004 0.000 1.094 37 H CA -0.336 55.700 56.048 -0.020 0.000 1.253 37 H CB 1.462 31.215 29.762 -0.015 0.000 1.439 37 H HN 0.609 nan 8.280 nan 0.000 0.479 38 T N -0.767 113.856 114.554 0.114 0.000 2.944 38 T HA 0.518 4.869 4.350 0.002 0.000 0.284 38 T C 1.446 176.197 174.700 0.085 0.000 1.010 38 T CA -0.417 61.725 62.100 0.069 0.000 1.025 38 T CB 1.598 70.478 68.868 0.019 0.000 1.079 38 T HN 0.600 nan 8.240 nan 0.000 0.516 39 A N 1.240 124.088 122.820 0.046 0.000 1.933 39 A HA -0.021 4.300 4.320 0.002 0.000 0.218 39 A C 2.447 180.069 177.584 0.062 0.000 1.175 39 A CA 1.882 53.944 52.037 0.042 0.000 0.628 39 A CB -1.432 17.579 19.000 0.019 0.000 0.814 39 A HN 1.207 nan 8.150 nan 0.000 0.444 40 S N -1.687 114.057 115.700 0.074 0.000 2.547 40 S HA 0.299 4.770 4.470 0.002 0.000 0.235 40 S C 1.455 176.175 174.600 0.199 0.000 0.980 40 S CA 1.129 59.403 58.200 0.124 0.000 0.941 40 S CB -0.541 62.724 63.200 0.108 0.000 0.763 40 S HN 1.955 nan 8.310 nan 0.000 0.532 41 G N 0.593 109.497 108.800 0.173 0.000 2.157 41 G HA2 -0.216 3.745 3.960 0.002 0.000 0.248 41 G HA3 -0.216 3.745 3.960 0.002 0.000 0.248 41 G C -0.040 174.938 174.900 0.130 0.000 0.979 41 G CA 0.065 45.252 45.100 0.147 0.000 0.650 41 G HN 0.692 nan 8.290 nan 0.000 0.529 42 H N -0.475 118.606 119.070 0.018 0.000 2.629 42 H HA 0.524 5.082 4.556 0.003 0.000 0.357 42 H C 0.270 175.547 175.328 -0.084 0.000 1.121 42 H CA 0.327 56.365 56.048 -0.016 0.000 1.406 42 H CB 1.191 30.944 29.762 -0.016 0.000 1.456 42 H HN 0.187 nan 8.280 nan 0.000 0.579 43 I N 1.391 121.935 120.570 -0.044 0.000 2.466 43 I HA 0.245 4.416 4.170 0.002 0.000 0.289 43 I C 0.443 176.448 176.117 -0.186 0.000 1.026 43 I CA -0.575 60.577 61.300 -0.247 0.000 1.078 43 I CB 2.091 39.864 38.000 -0.378 0.000 1.249 43 I HN 0.556 nan 8.210 nan 0.000 0.429 44 G N 5.234 113.893 108.800 -0.235 0.000 2.372 44 G HA2 0.587 4.549 3.960 0.002 0.000 0.323 44 G HA3 0.587 4.549 3.960 0.002 0.000 0.323 44 G C -1.491 173.274 174.900 -0.225 0.000 1.152 44 G CA -0.209 44.810 45.100 -0.134 0.000 0.906 44 G HN 0.393 nan 8.290 nan 0.000 0.460 45 Y N 0.385 120.664 120.300 -0.035 0.000 2.420 45 Y HA 0.662 5.213 4.550 0.001 0.000 0.334 45 Y C 0.836 176.736 175.900 -0.001 0.000 1.094 45 Y CA -0.125 57.975 58.100 0.001 0.000 1.126 45 Y CB 2.745 41.224 38.460 0.032 0.000 1.217 45 Y HN 0.767 nan 8.280 nan 0.000 0.462 46 G N 1.441 110.337 108.800 0.160 0.000 2.690 46 G HA2 0.575 4.536 3.960 0.002 0.000 0.293 46 G HA3 0.575 4.536 3.960 0.002 0.000 0.293 46 G C -2.070 172.901 174.900 0.120 0.000 1.399 46 G CA -0.721 44.433 45.100 0.089 0.000 0.890 46 G HN 0.517 nan 8.290 nan 0.000 0.485 47 E N -1.250 119.012 120.200 0.104 0.000 2.383 47 E HA 0.639 4.991 4.350 0.002 0.000 0.275 47 E C -0.880 175.761 176.600 0.068 0.000 0.918 47 E CA -0.894 55.580 56.400 0.124 0.000 0.764 47 E CB 2.463 32.280 29.700 0.194 0.000 1.252 47 E HN 0.957 nan 8.360 nan 0.000 0.449 48 C N 0.568 119.907 119.300 0.065 0.000 3.086 48 C HA 0.805 5.266 4.460 0.002 0.000 0.311 48 C C -0.664 174.346 174.990 0.033 0.000 1.260 48 C CA -0.762 58.269 59.018 0.022 0.000 1.426 48 C CB 1.173 28.901 27.740 -0.020 0.000 1.826 48 C HN 0.503 nan 8.230 nan 0.000 0.474 49 S N 2.795 118.503 115.700 0.013 0.000 2.252 49 S HA 0.594 5.065 4.470 0.002 0.000 0.187 49 S C -2.749 171.848 174.600 -0.006 0.000 1.587 49 S CA -0.658 57.592 58.200 0.082 0.000 1.215 49 S CB -0.031 63.310 63.200 0.235 0.000 1.085 49 S HN 0.745 nan 8.310 nan 0.000 0.466 50 P HA 0.162 nan 4.420 nan 0.000 0.264 50 P C -1.056 176.298 177.300 0.090 0.000 1.193 50 P CA 0.161 63.177 63.100 -0.140 0.000 0.763 50 P CB 0.061 31.708 31.700 -0.088 0.000 0.810 51 F N 3.089 123.075 119.950 0.059 0.000 2.382 51 F HA 0.305 4.833 4.527 0.002 0.000 0.361 51 F C 1.605 177.438 175.800 0.056 0.000 1.109 51 F CA -0.425 57.609 58.000 0.057 0.000 1.031 51 F CB 0.984 39.938 39.000 -0.076 0.000 1.234 51 F HN 0.272 nan 8.300 nan 0.000 0.445 52 M N 1.062 120.699 119.600 0.061 0.000 2.144 52 M HA -0.189 4.292 4.480 0.002 0.000 0.260 52 M C 2.078 178.438 176.300 0.101 0.000 1.067 52 M CA 2.292 57.630 55.300 0.063 0.000 1.095 52 M CB -0.324 32.280 32.600 0.008 0.000 1.365 52 M HN 0.654 nan 8.290 nan 0.000 0.406 53 T N -2.510 112.128 114.554 0.141 0.000 3.148 53 T HA 0.167 4.518 4.350 0.002 0.000 0.253 53 T C 1.338 176.124 174.700 0.143 0.000 1.134 53 T CA 0.404 62.588 62.100 0.141 0.000 1.051 53 T CB -0.156 68.802 68.868 0.150 0.000 0.959 53 T HN 0.385 nan 8.240 nan 0.000 0.525 54 I N -0.986 119.669 120.570 0.141 0.000 4.046 54 I HA 0.214 4.385 4.170 0.002 0.000 0.285 54 I C 2.118 178.183 176.117 -0.086 0.000 1.183 54 I CA -0.091 61.215 61.300 0.010 0.000 1.337 54 I CB 0.157 38.136 38.000 -0.035 0.000 1.478 54 I HN 0.128 nan 8.210 nan 0.000 0.452 55 H N 1.117 120.175 119.070 -0.019 0.000 2.403 55 H HA 0.126 4.683 4.556 0.002 0.000 0.298 55 H C 1.471 176.792 175.328 -0.013 0.000 1.059 55 H CA 1.236 57.249 56.048 -0.059 0.000 1.363 55 H CB 0.084 29.769 29.762 -0.127 0.000 1.410 55 H HN 0.448 nan 8.280 nan 0.000 0.528 56 G N 0.397 109.276 108.800 0.132 0.000 2.160 56 G HA2 -0.265 3.696 3.960 0.002 0.000 0.244 56 G HA3 -0.265 3.696 3.960 0.002 0.000 0.244 56 G C -0.268 174.678 174.900 0.077 0.000 1.022 56 G CA 0.374 45.527 45.100 0.089 0.000 0.741 56 G HN 0.487 nan 8.290 nan 0.000 0.508 57 E N -0.620 119.629 120.200 0.082 0.000 2.359 57 E HA 0.741 5.092 4.350 0.002 0.000 0.266 57 E C -0.011 176.600 176.600 0.018 0.000 0.920 57 E CA -0.347 56.073 56.400 0.034 0.000 0.788 57 E CB 2.081 31.775 29.700 -0.010 0.000 1.279 57 E HN 0.554 nan 8.360 nan 0.000 0.438 58 S N -0.039 115.663 115.700 0.003 0.000 2.704 58 S HA 0.314 4.785 4.470 0.002 0.000 0.296 58 S C 0.729 175.324 174.600 -0.009 0.000 1.138 58 S CA -0.798 57.396 58.200 -0.010 0.000 0.875 58 S CB 1.350 64.543 63.200 -0.011 0.000 1.151 58 S HN 0.751 nan 8.310 nan 0.000 0.500 59 M N 0.772 120.361 119.600 -0.019 0.000 2.149 59 M HA -0.145 4.336 4.480 0.002 0.000 0.261 59 M C 0.854 177.165 176.300 0.018 0.000 1.064 59 M CA 2.043 57.339 55.300 -0.007 0.000 1.102 59 M CB -0.615 31.960 32.600 -0.041 0.000 1.369 59 M HN 0.756 nan 8.290 nan 0.000 0.408 60 D N -0.057 120.340 120.400 -0.005 0.000 2.097 60 D HA -0.151 4.490 4.640 0.002 0.000 0.195 60 D C 2.009 178.344 176.300 0.059 0.000 0.989 60 D CA 2.312 56.321 54.000 0.016 0.000 0.827 60 D CB -0.635 40.158 40.800 -0.012 0.000 0.966 60 D HN 0.542 nan 8.370 nan 0.000 0.456 61 T N -0.286 114.289 114.554 0.035 0.000 2.746 61 T HA -0.074 4.277 4.350 0.002 0.000 0.267 61 T C 2.164 176.879 174.700 0.024 0.000 1.039 61 T CA 1.720 63.838 62.100 0.030 0.000 1.142 61 T CB -0.423 68.462 68.868 0.028 0.000 0.866 61 T HN 0.090 nan 8.240 nan 0.000 0.444 62 A N 0.837 123.681 122.820 0.041 0.000 1.902 62 A HA 0.073 4.394 4.320 0.002 0.000 0.217 62 A C 2.064 179.691 177.584 0.071 0.000 1.181 62 A CA 1.476 53.541 52.037 0.045 0.000 0.623 62 A CB -1.245 17.782 19.000 0.045 0.000 0.818 62 A HN 0.522 nan 8.150 nan 0.000 0.443 63 F N 0.621 120.538 119.950 -0.054 0.000 2.269 63 F HA -0.103 4.425 4.527 0.001 0.000 0.301 63 F C 1.888 177.615 175.800 -0.122 0.000 1.082 63 F CA 1.310 59.271 58.000 -0.065 0.000 1.360 63 F CB 0.012 38.975 39.000 -0.063 0.000 1.041 63 F HN 0.193 nan 8.300 nan 0.000 0.512 64 I N -1.713 118.790 120.570 -0.112 0.000 2.385 64 I HA -0.152 4.019 4.170 0.002 0.000 0.244 64 I C 2.214 177.918 176.117 -0.689 0.000 1.089 64 I CA 0.714 61.805 61.300 -0.349 0.000 1.410 64 I CB -0.990 36.876 38.000 -0.223 0.000 1.117 64 I HN -0.173 nan 8.210 nan 0.000 0.429 65 V N 1.919 121.556 119.914 -0.461 0.000 2.392 65 V HA -0.216 3.905 4.120 0.002 0.000 0.249 65 V C 2.729 178.644 176.094 -0.298 0.000 1.059 65 V CA 2.190 64.257 62.300 -0.389 0.000 1.051 65 V CB -1.526 30.277 31.823 -0.033 0.000 0.658 65 V HN 0.583 nan 8.190 nan 0.000 0.455 66 G N -0.888 107.801 108.800 -0.185 0.000 2.469 66 G HA2 -0.306 3.655 3.960 0.002 0.000 0.220 66 G HA3 -0.306 3.655 3.960 0.002 0.000 0.220 66 G C 1.483 176.307 174.900 -0.126 0.000 1.136 66 G CA 0.946 46.029 45.100 -0.028 0.000 0.759 66 G HN 0.572 nan 8.290 nan 0.000 0.562 67 Q N -0.778 118.841 119.800 -0.302 0.000 2.119 67 Q HA -0.117 4.224 4.340 0.002 0.000 0.201 67 Q C 2.364 178.292 176.000 -0.120 0.000 0.972 67 Q CA 1.238 56.891 55.803 -0.250 0.000 0.847 67 Q CB -0.261 28.277 28.738 -0.333 0.000 0.903 67 Q HN 0.605 nan 8.270 nan 0.000 0.433 68 Y N 0.857 121.088 120.300 -0.115 0.000 2.128 68 Y HA -0.229 4.322 4.550 0.002 0.000 0.284 68 Y C 2.100 177.899 175.900 -0.167 0.000 1.154 68 Y CA 0.783 58.815 58.100 -0.115 0.000 1.149 68 Y CB -0.866 37.536 38.460 -0.096 0.000 0.976 68 Y HN 0.078 nan 8.280 nan 0.000 0.505 69 L N -0.703 120.447 121.223 -0.121 0.000 1.994 69 L HA -0.209 4.133 4.340 0.002 0.000 0.208 69 L C 2.754 179.396 176.870 -0.380 0.000 1.071 69 L CA 1.177 55.790 54.840 -0.378 0.000 0.745 69 L CB -1.172 40.402 42.059 -0.808 0.000 0.892 69 L HN 0.200 nan 8.230 nan 0.000 0.431 70 A N 0.451 123.096 122.820 -0.292 0.000 1.884 70 A HA -0.333 3.988 4.320 0.002 0.000 0.219 70 A C 2.318 179.889 177.584 -0.023 0.000 1.197 70 A CA 2.483 54.511 52.037 -0.014 0.000 0.637 70 A CB -0.614 18.455 19.000 0.115 0.000 0.827 70 A HN 0.263 nan 8.150 nan 0.000 0.450 71 K N -0.840 119.543 120.400 -0.028 0.000 2.044 71 K HA -0.133 4.188 4.320 0.002 0.000 0.210 71 K C 1.940 178.525 176.600 -0.025 0.000 1.049 71 K CA 1.707 57.985 56.287 -0.014 0.000 0.927 71 K CB -0.726 31.776 32.500 0.004 0.000 0.713 71 K HN 0.448 nan 8.250 nan 0.000 0.443 72 G N -0.222 108.550 108.800 -0.046 0.000 2.443 72 G HA2 -0.162 3.799 3.960 0.002 0.000 0.219 72 G HA3 -0.162 3.799 3.960 0.002 0.000 0.219 72 G C 1.298 176.171 174.900 -0.045 0.000 1.131 72 G CA 0.595 45.665 45.100 -0.050 0.000 0.775 72 G HN 0.236 nan 8.290 nan 0.000 0.547 73 L N 0.768 121.963 121.223 -0.047 0.000 2.446 73 L HA 0.206 4.547 4.340 0.002 0.000 0.219 73 L C 0.508 177.380 176.870 0.003 0.000 1.116 73 L CA -0.375 54.454 54.840 -0.018 0.000 0.844 73 L CB -0.118 41.946 42.059 0.008 0.000 0.970 73 L HN 0.053 nan 8.230 nan 0.000 0.457 74 I N 1.274 121.846 120.570 0.004 0.000 2.668 74 I HA 0.023 4.194 4.170 0.002 0.000 0.285 74 I C 1.447 177.562 176.117 -0.004 0.000 1.168 74 I CA 1.195 62.499 61.300 0.006 0.000 1.424 74 I CB -0.158 37.844 38.000 0.003 0.000 1.377 74 I HN 0.382 nan 8.210 nan 0.000 0.560 75 G N 4.540 113.338 108.800 -0.004 0.000 2.234 75 G HA2 -0.242 3.720 3.960 0.002 0.000 0.235 75 G HA3 -0.242 3.720 3.960 0.002 0.000 0.235 75 G C 0.424 175.315 174.900 -0.016 0.000 0.997 75 G CA 0.251 45.345 45.100 -0.010 0.000 0.623 75 G HN 0.816 nan 8.290 nan 0.000 0.514 76 T N -1.255 113.289 114.554 -0.016 0.000 2.824 76 T HA 0.639 4.991 4.350 0.002 0.000 0.277 76 T C 0.486 175.167 174.700 -0.033 0.000 0.975 76 T CA 0.613 62.699 62.100 -0.024 0.000 0.966 76 T CB 1.820 70.674 68.868 -0.023 0.000 1.054 76 T HN 1.057 nan 8.240 nan 0.000 0.533 77 S N -0.327 115.346 115.700 -0.045 0.000 2.430 77 S HA 0.215 4.686 4.470 0.002 0.000 0.289 77 S C 1.637 176.191 174.600 -0.077 0.000 1.143 77 S CA -0.692 57.468 58.200 -0.067 0.000 1.067 77 S CB -0.701 62.454 63.200 -0.075 0.000 0.964 77 S HN 0.967 nan 8.310 nan 0.000 0.485 78 C N 5.288 124.534 119.300 -0.090 0.000 2.413 78 C HA 0.054 4.516 4.460 0.002 0.000 0.292 78 C C 1.971 176.882 174.990 -0.131 0.000 1.435 78 C CA 0.143 59.104 59.018 -0.096 0.000 1.791 78 C CB -1.847 25.835 27.740 -0.097 0.000 1.784 78 C HN 0.859 nan 8.230 nan 0.000 0.548 79 L N 0.481 121.615 121.223 -0.147 0.000 2.341 79 L HA 0.081 4.423 4.340 0.002 0.000 0.214 79 L C 0.767 177.578 176.870 -0.100 0.000 1.115 79 L CA 0.824 55.578 54.840 -0.144 0.000 0.820 79 L CB -0.504 41.449 42.059 -0.178 0.000 0.944 79 L HN 0.228 nan 8.230 nan 0.000 0.452 80 D N 1.003 121.352 120.400 -0.085 0.000 2.801 80 D HA 0.098 4.739 4.640 0.002 0.000 0.232 80 D C 1.553 177.811 176.300 -0.070 0.000 1.128 80 D CA 0.206 54.168 54.000 -0.062 0.000 1.003 80 D CB 0.245 41.017 40.800 -0.047 0.000 1.110 80 D HN 0.235 nan 8.370 nan 0.000 0.477 81 I N -0.243 120.263 120.570 -0.106 0.000 2.163 81 I HA -0.296 3.875 4.170 0.002 0.000 0.243 81 I C 2.262 178.342 176.117 -0.062 0.000 1.085 81 I CA 0.878 62.093 61.300 -0.142 0.000 1.347 81 I CB -0.119 37.683 38.000 -0.330 0.000 1.044 81 I HN 0.110 nan 8.210 nan 0.000 0.408 82 V N 0.368 120.261 119.914 -0.034 0.000 2.261 82 V HA -0.316 3.805 4.120 0.002 0.000 0.246 82 V C 2.713 178.806 176.094 -0.001 0.000 1.047 82 V CA 2.294 64.594 62.300 0.000 0.000 1.015 82 V CB -0.628 31.201 31.823 0.010 0.000 0.642 82 V HN 0.534 nan 8.190 nan 0.000 0.446 83 S N 0.592 116.286 115.700 -0.011 0.000 2.374 83 S HA -0.281 4.190 4.470 0.002 0.000 0.227 83 S C 1.870 176.463 174.600 -0.012 0.000 1.037 83 S CA 2.295 60.489 58.200 -0.011 0.000 1.024 83 S CB -0.498 62.692 63.200 -0.017 0.000 0.861 83 S HN 0.662 nan 8.310 nan 0.000 0.456 84 N N 0.995 119.683 118.700 -0.019 0.000 2.216 84 N HA 0.082 4.823 4.740 0.002 0.000 0.183 84 N C 1.988 177.492 175.510 -0.011 0.000 1.017 84 N CA 1.307 54.345 53.050 -0.019 0.000 0.861 84 N CB -0.880 37.594 38.487 -0.021 0.000 0.986 84 N HN 0.411 nan 8.380 nan 0.000 0.428 85 S N 1.126 116.828 115.700 0.004 0.000 2.383 85 S HA -0.073 4.398 4.470 0.002 0.000 0.229 85 S C 2.001 176.610 174.600 0.014 0.000 1.030 85 S CA 0.668 58.880 58.200 0.021 0.000 1.002 85 S CB -0.255 62.971 63.200 0.044 0.000 0.829 85 S HN 0.224 nan 8.310 nan 0.000 0.467 86 L N 0.710 121.940 121.223 0.013 0.000 2.093 86 L HA -0.023 4.318 4.340 0.002 0.000 0.208 86 L C 2.170 179.042 176.870 0.003 0.000 1.085 86 L CA 0.783 55.633 54.840 0.016 0.000 0.755 86 L CB -0.283 41.786 42.059 0.017 0.000 0.904 86 L HN 0.256 nan 8.230 nan 0.000 0.435 87 L N -0.651 120.565 121.223 -0.010 0.000 2.042 87 L HA -0.250 4.092 4.340 0.002 0.000 0.210 87 L C 2.310 179.158 176.870 -0.036 0.000 1.076 87 L CA 1.930 56.756 54.840 -0.023 0.000 0.749 87 L CB -0.430 41.610 42.059 -0.031 0.000 0.893 87 L HN 0.260 nan 8.230 nan 0.000 0.432 88 M N -1.247 118.325 119.600 -0.046 0.000 2.132 88 M HA -0.173 4.308 4.480 0.002 0.000 0.263 88 M C 1.771 178.052 176.300 -0.031 0.000 1.065 88 M CA 1.624 56.883 55.300 -0.067 0.000 1.122 88 M CB -0.645 31.898 32.600 -0.094 0.000 1.365 88 M HN 0.165 nan 8.290 nan 0.000 0.411 89 D N 0.891 121.287 120.400 -0.007 0.000 2.178 89 D HA -0.094 4.547 4.640 0.002 0.000 0.201 89 D C 1.953 178.271 176.300 0.030 0.000 0.980 89 D CA 1.529 55.540 54.000 0.019 0.000 0.842 89 D CB -0.156 40.666 40.800 0.038 0.000 0.948 89 D HN 0.350 nan 8.370 nan 0.000 0.472 90 A N 0.158 122.985 122.820 0.012 0.000 2.066 90 A HA -0.053 4.268 4.320 0.002 0.000 0.218 90 A C 2.280 179.861 177.584 -0.006 0.000 1.157 90 A CA 0.530 52.571 52.037 0.007 0.000 0.670 90 A CB -0.413 18.585 19.000 -0.003 0.000 0.804 90 A HN 0.189 nan 8.150 nan 0.000 0.453 91 I N -1.554 119.006 120.570 -0.017 0.000 2.277 91 I HA 0.156 4.327 4.170 0.002 0.000 0.243 91 I C 0.734 176.838 176.117 -0.023 0.000 1.094 91 I CA 1.010 62.289 61.300 -0.035 0.000 1.393 91 I CB 0.237 38.211 38.000 -0.043 0.000 1.078 91 I HN 0.297 nan 8.210 nan 0.000 0.417 92 I N -1.228 119.350 120.570 0.013 0.000 2.722 92 I HA 0.186 4.357 4.170 0.002 0.000 0.292 92 I C -1.181 174.991 176.117 0.092 0.000 1.267 92 I CA -0.798 60.532 61.300 0.050 0.000 1.036 92 I CB 2.040 40.076 38.000 0.060 0.000 1.281 92 I HN -0.100 nan 8.210 nan 0.000 0.423 93 Y N 7.346 127.645 120.300 -0.001 0.000 2.314 93 Y HA 0.574 5.126 4.550 0.002 0.000 0.334 93 Y C 1.018 176.930 175.900 0.019 0.000 1.266 93 Y CA 1.518 59.621 58.100 0.005 0.000 1.391 93 Y CB 0.998 39.457 38.460 -0.002 0.000 1.306 93 Y HN 0.915 nan 8.280 nan 0.000 0.558 94 G N 3.531 111.825 108.800 -0.844 0.000 2.596 94 G HA2 -0.406 3.555 3.960 0.002 0.000 0.295 94 G HA3 -0.406 3.555 3.960 0.002 0.000 0.295 94 G C 0.227 175.011 174.900 -0.192 0.000 1.240 94 G CA 0.360 45.135 45.100 -0.542 0.000 0.985 94 G HN 1.281 nan 8.290 nan 0.000 0.555 95 N N -0.685 117.961 118.700 -0.090 0.000 2.727 95 N HA -0.216 4.525 4.740 0.002 0.000 0.249 95 N C 1.494 176.988 175.510 -0.027 0.000 1.048 95 N CA 1.194 54.226 53.050 -0.030 0.000 0.714 95 N CB -1.014 37.472 38.487 -0.001 0.000 0.959 95 N HN 0.682 nan 8.380 nan 0.000 0.544 96 S N -0.303 115.382 115.700 -0.025 0.000 2.370 96 S HA -0.178 4.293 4.470 0.002 0.000 0.226 96 S C 2.148 176.755 174.600 0.011 0.000 1.033 96 S CA 1.161 59.364 58.200 0.005 0.000 1.011 96 S CB -0.123 63.094 63.200 0.029 0.000 0.852 96 S HN 0.737 nan 8.310 nan 0.000 0.457 97 C N 1.394 120.667 119.300 -0.046 0.000 2.386 97 C HA -0.142 4.319 4.460 0.002 0.000 0.279 97 C C 2.454 177.402 174.990 -0.069 0.000 1.208 97 C CA 1.198 60.102 59.018 -0.190 0.000 1.747 97 C CB -1.249 26.161 27.740 -0.550 0.000 2.046 97 C HN 0.573 nan 8.230 nan 0.000 0.453 98 I N 1.142 121.698 120.570 -0.023 0.000 2.226 98 I HA -0.150 4.021 4.170 0.002 0.000 0.245 98 I C 2.432 178.660 176.117 0.186 0.000 1.100 98 I CA 1.800 63.150 61.300 0.083 0.000 1.374 98 I CB -0.687 37.369 38.000 0.092 0.000 1.057 98 I HN 0.352 nan 8.210 nan 0.000 0.413 99 K N 0.252 120.721 120.400 0.116 0.000 2.074 99 K HA -0.220 4.101 4.320 0.002 0.000 0.209 99 K C 2.308 179.013 176.600 0.176 0.000 1.048 99 K CA 1.965 58.330 56.287 0.130 0.000 0.926 99 K CB -0.435 32.094 32.500 0.048 0.000 0.713 99 K HN 0.590 nan 8.250 nan 0.000 0.444 100 S N 0.853 116.624 115.700 0.118 0.000 2.383 100 S HA -0.192 4.279 4.470 0.002 0.000 0.229 100 S C 2.227 176.900 174.600 0.121 0.000 1.030 100 S CA 1.179 59.445 58.200 0.110 0.000 1.002 100 S CB -0.366 62.880 63.200 0.075 0.000 0.829 100 S HN 0.317 nan 8.310 nan 0.000 0.467 101 A N 1.045 123.932 122.820 0.111 0.000 1.883 101 A HA 0.078 4.399 4.320 0.002 0.000 0.217 101 A C 1.957 179.550 177.584 0.014 0.000 1.186 101 A CA 1.523 53.590 52.037 0.050 0.000 0.624 101 A CB -1.201 17.802 19.000 0.004 0.000 0.822 101 A HN 0.575 nan 8.150 nan 0.000 0.444 102 F N -0.041 119.934 119.950 0.041 0.000 2.134 102 F HA -0.183 4.345 4.527 0.003 0.000 0.299 102 F C 2.298 178.128 175.800 0.050 0.000 1.097 102 F CA 1.745 59.765 58.000 0.034 0.000 1.264 102 F CB -0.527 38.482 39.000 0.015 0.000 1.001 102 F HN 0.341 nan 8.300 nan 0.000 0.479 103 N N 0.840 119.692 118.700 0.253 0.000 2.058 103 N HA -0.188 4.553 4.740 0.002 0.000 0.191 103 N C 1.793 177.457 175.510 0.257 0.000 1.037 103 N CA 1.607 54.791 53.050 0.224 0.000 0.848 103 N CB -0.322 38.297 38.487 0.221 0.000 1.021 103 N HN 0.190 nan 8.380 nan 0.000 0.422 104 I N 0.398 121.087 120.570 0.198 0.000 2.118 104 I HA -0.329 3.842 4.170 0.002 0.000 0.241 104 I C 2.356 178.558 176.117 0.141 0.000 1.070 104 I CA 1.363 62.764 61.300 0.169 0.000 1.327 104 I CB -0.560 37.495 38.000 0.091 0.000 1.034 104 I HN 0.261 nan 8.210 nan 0.000 0.405 105 A N 0.926 123.792 122.820 0.076 0.000 1.908 105 A HA -0.197 4.124 4.320 0.002 0.000 0.218 105 A C 2.307 179.904 177.584 0.022 0.000 1.181 105 A CA 1.603 53.656 52.037 0.026 0.000 0.627 105 A CB -0.955 18.008 19.000 -0.062 0.000 0.818 105 A HN 0.412 nan 8.150 nan 0.000 0.445 106 L N -2.374 118.871 121.223 0.036 0.000 2.042 106 L HA -0.241 4.101 4.340 0.002 0.000 0.210 106 L C 2.591 179.408 176.870 -0.088 0.000 1.076 106 L CA 1.656 56.474 54.840 -0.036 0.000 0.749 106 L CB -0.724 41.302 42.059 -0.056 0.000 0.893 106 L HN 0.451 nan 8.230 nan 0.000 0.432 107 Y N 0.051 120.346 120.300 -0.008 0.000 2.224 107 Y HA -0.295 4.255 4.550 0.001 0.000 0.289 107 Y C 2.469 178.280 175.900 -0.147 0.000 1.146 107 Y CA 1.721 59.799 58.100 -0.035 0.000 1.182 107 Y CB -0.373 38.111 38.460 0.041 0.000 0.983 107 Y HN 0.263 nan 8.280 nan 0.000 0.524 108 D N -0.046 120.383 120.400 0.048 0.000 2.087 108 D HA -0.178 4.463 4.640 0.002 0.000 0.192 108 D C 2.126 178.377 176.300 -0.081 0.000 0.993 108 D CA 1.226 55.210 54.000 -0.026 0.000 0.828 108 D CB -0.261 40.552 40.800 0.022 0.000 0.968 108 D HN 0.062 nan 8.370 nan 0.000 0.448 109 L N 0.961 122.143 121.223 -0.070 0.000 1.997 109 L HA -0.175 4.166 4.340 0.002 0.000 0.216 109 L C 2.650 179.422 176.870 -0.163 0.000 1.074 109 L CA 2.000 56.790 54.840 -0.084 0.000 0.763 109 L CB -1.753 40.251 42.059 -0.092 0.000 0.890 109 L HN 0.128 nan 8.230 nan 0.000 0.434 110 A N -0.659 122.004 122.820 -0.261 0.000 1.873 110 A HA -0.225 4.097 4.320 0.002 0.000 0.218 110 A C 2.498 179.641 177.584 -0.735 0.000 1.193 110 A CA 2.461 54.245 52.037 -0.423 0.000 0.629 110 A CB -0.947 17.785 19.000 -0.446 0.000 0.826 110 A HN 0.452 nan 8.150 nan 0.000 0.447 111 A N -1.008 121.248 122.820 -0.940 0.000 1.908 111 A HA -0.243 4.078 4.320 0.002 0.000 0.218 111 A C 2.122 179.529 177.584 -0.295 0.000 1.181 111 A CA 1.792 53.365 52.037 -0.772 0.000 0.627 111 A CB -0.668 18.055 19.000 -0.462 0.000 0.818 111 A HN 0.671 nan 8.150 nan 0.000 0.445 112 Q N -1.707 117.995 119.800 -0.164 0.000 2.096 112 Q HA -0.270 4.071 4.340 0.002 0.000 0.204 112 Q C 2.043 178.053 176.000 0.017 0.000 0.982 112 Q CA 1.916 57.710 55.803 -0.015 0.000 0.850 112 Q CB -0.319 28.483 28.738 0.107 0.000 0.901 112 Q HN 0.941 nan 8.270 nan 0.000 0.422 113 H N -0.358 118.630 119.070 -0.136 0.000 2.457 113 H HA 0.024 4.581 4.556 0.002 0.000 0.294 113 H C 1.510 176.797 175.328 -0.069 0.000 1.064 113 H CA 1.456 57.426 56.048 -0.130 0.000 1.330 113 H CB 0.114 29.771 29.762 -0.176 0.000 1.395 113 H HN 0.240 nan 8.280 nan 0.000 0.541 114 A N -0.639 122.127 122.820 -0.090 0.000 2.178 114 A HA 0.307 4.628 4.320 0.002 0.000 0.211 114 A C 1.865 179.422 177.584 -0.044 0.000 1.157 114 A CA 0.669 52.681 52.037 -0.043 0.000 0.780 114 A CB -0.618 18.467 19.000 0.142 0.000 0.828 114 A HN 0.705 nan 8.150 nan 0.000 0.476 115 G N -0.909 107.856 108.800 -0.057 0.000 2.221 115 G HA2 -0.207 3.754 3.960 0.002 0.000 0.265 115 G HA3 -0.207 3.754 3.960 0.002 0.000 0.265 115 G C -0.135 174.750 174.900 -0.026 0.000 1.041 115 G CA 0.642 45.721 45.100 -0.036 0.000 0.807 115 G HN 0.504 nan 8.290 nan 0.000 0.502 116 L N 0.292 121.497 121.223 -0.030 0.000 2.354 116 L HA 0.600 4.941 4.340 0.002 0.000 0.264 116 L C -1.927 174.895 176.870 -0.079 0.000 1.008 116 L CA -2.779 52.038 54.840 -0.039 0.000 0.819 116 L CB 2.461 44.535 42.059 0.025 0.000 1.339 116 L HN -0.130 nan 8.230 nan 0.000 0.420 117 P HA 0.002 nan 4.420 nan 0.000 0.269 117 P C 0.832 178.024 177.300 -0.179 0.000 1.215 117 P CA -0.211 62.817 63.100 -0.120 0.000 0.780 117 P CB 1.220 32.850 31.700 -0.116 0.000 0.898 118 L N 2.422 123.467 121.223 -0.296 0.000 2.013 118 L HA -0.265 4.076 4.340 0.002 0.000 0.212 118 L C 2.678 179.583 176.870 0.057 0.000 1.073 118 L CA 2.249 56.939 54.840 -0.251 0.000 0.753 118 L CB -0.883 40.741 42.059 -0.725 0.000 0.890 118 L HN 0.441 nan 8.230 nan 0.000 0.432 119 Y N -0.845 119.649 120.300 0.324 0.000 2.165 119 Y HA -0.192 4.359 4.550 0.001 0.000 0.286 119 Y C 2.345 178.347 175.900 0.169 0.000 1.155 119 Y CA 1.131 59.403 58.100 0.286 0.000 1.164 119 Y CB -1.278 37.360 38.460 0.296 0.000 0.978 119 Y HN 0.101 nan 8.280 nan 0.000 0.513 120 A N 0.455 122.985 122.820 -0.483 0.000 1.930 120 A HA -0.116 4.205 4.320 0.002 0.000 0.217 120 A C 2.159 179.732 177.584 -0.017 0.000 1.175 120 A CA 1.241 53.126 52.037 -0.254 0.000 0.627 120 A CB -1.458 17.294 19.000 -0.414 0.000 0.815 120 A HN 0.630 nan 8.150 nan 0.000 0.443 121 F N 0.488 120.370 119.950 -0.114 0.000 2.269 121 F HA -0.037 4.492 4.527 0.002 0.000 0.301 121 F C 1.463 177.278 175.800 0.025 0.000 1.082 121 F CA 1.248 59.231 58.000 -0.027 0.000 1.360 121 F CB -0.077 38.919 39.000 -0.006 0.000 1.041 121 F HN 0.117 nan 8.300 nan 0.000 0.512 122 L N -0.355 120.873 121.223 0.007 0.000 2.591 122 L HA 0.254 4.595 4.340 0.002 0.000 0.228 122 L C 1.616 178.458 176.870 -0.048 0.000 1.133 122 L CA 0.596 55.400 54.840 -0.060 0.000 0.880 122 L CB -0.779 41.296 42.059 0.027 0.000 1.033 122 L HN 0.374 nan 8.230 nan 0.000 0.450 123 G N -0.019 108.764 108.800 -0.029 0.000 2.132 123 G HA2 -0.204 3.757 3.960 0.002 0.000 0.234 123 G HA3 -0.204 3.757 3.960 0.002 0.000 0.234 123 G C 0.440 175.374 174.900 0.058 0.000 0.989 123 G CA -0.122 44.976 45.100 -0.003 0.000 0.676 123 G HN 0.504 nan 8.290 nan 0.000 0.522 124 G N -0.522 108.355 108.800 0.129 0.000 2.557 124 G HA2 0.829 4.790 3.960 0.002 0.000 0.302 124 G HA3 0.829 4.790 3.960 0.002 0.000 0.302 124 G C -0.176 174.880 174.900 0.260 0.000 1.311 124 G CA -0.104 45.106 45.100 0.184 0.000 1.030 124 G HN 0.961 nan 8.290 nan 0.000 0.509 125 K N -0.686 119.838 120.400 0.207 0.000 2.575 125 K HA 0.331 4.652 4.320 0.002 0.000 0.279 125 K C -1.381 175.220 176.600 0.001 0.000 0.969 125 K CA -0.989 55.410 56.287 0.187 0.000 0.868 125 K CB 2.040 34.614 32.500 0.123 0.000 1.457 125 K HN 0.310 nan 8.250 nan 0.000 0.426 126 K N 1.995 122.356 120.400 -0.066 0.000 2.111 126 K HA 0.049 4.370 4.320 0.002 0.000 0.249 126 K C -0.714 175.841 176.600 -0.074 0.000 1.157 126 K CA -0.004 56.186 56.287 -0.162 0.000 1.048 126 K CB -0.086 32.288 32.500 -0.210 0.000 1.498 126 K HN 0.591 nan 8.250 nan 0.000 0.344 127 D N 1.437 121.804 120.400 -0.055 0.000 2.535 127 D HA 0.018 4.660 4.640 0.002 0.000 0.229 127 D C -0.357 175.922 176.300 -0.035 0.000 1.238 127 D CA -0.413 53.569 54.000 -0.031 0.000 0.824 127 D CB 0.245 41.040 40.800 -0.008 0.000 1.045 127 D HN 0.327 nan 8.370 nan 0.000 0.500 128 K N -0.037 120.330 120.400 -0.056 0.000 2.579 128 K HA 0.482 4.803 4.320 0.002 0.000 0.284 128 K C -0.735 175.811 176.600 -0.091 0.000 0.990 128 K CA -1.196 55.061 56.287 -0.050 0.000 0.880 128 K CB 1.460 33.952 32.500 -0.014 0.000 1.488 128 K HN 0.049 nan 8.250 nan 0.000 0.425 129 I N -0.446 120.073 120.570 -0.085 0.000 2.395 129 I HA 0.411 4.583 4.170 0.002 0.000 0.289 129 I C -0.537 175.445 176.117 -0.224 0.000 1.023 129 I CA -0.827 60.395 61.300 -0.131 0.000 1.350 129 I CB 0.530 38.477 38.000 -0.089 0.000 1.409 129 I HN 0.462 nan 8.210 nan 0.000 0.507 130 I N 6.023 126.367 120.570 -0.376 0.000 2.312 130 I HA 0.265 4.436 4.170 0.002 0.000 0.291 130 I C -0.026 175.809 176.117 -0.470 0.000 1.031 130 I CA 0.010 60.850 61.300 -0.767 0.000 1.293 130 I CB 1.088 38.630 38.000 -0.764 0.000 1.403 130 I HN 0.708 nan 8.210 nan 0.000 0.484 131 Q N 5.173 124.769 119.800 -0.340 0.000 2.310 131 Q HA 0.324 4.665 4.340 0.002 0.000 0.270 131 Q C -0.754 175.277 176.000 0.052 0.000 1.025 131 Q CA -0.498 55.267 55.803 -0.063 0.000 0.772 131 Q CB 2.161 30.917 28.738 0.031 0.000 1.253 131 Q HN 0.634 nan 8.270 nan 0.000 0.450 132 T N 2.257 116.855 114.554 0.073 0.000 2.913 132 T HA 0.259 4.610 4.350 0.002 0.000 0.287 132 T C -0.273 174.539 174.700 0.186 0.000 1.008 132 T CA -0.443 61.717 62.100 0.099 0.000 1.067 132 T CB 0.599 69.558 68.868 0.153 0.000 0.996 132 T HN 0.768 nan 8.240 nan 0.000 0.513 133 D N 1.383 121.842 120.400 0.098 0.000 2.478 133 D HA 0.328 4.969 4.640 0.002 0.000 0.274 133 D C -0.993 175.294 176.300 -0.022 0.000 1.234 133 D CA -0.296 53.752 54.000 0.079 0.000 1.069 133 D CB 0.260 41.078 40.800 0.029 0.000 1.113 133 D HN 0.593 nan 8.370 nan 0.000 0.571 134 Y N -2.074 118.087 120.300 -0.233 0.000 2.534 134 Y HA 0.400 4.951 4.550 0.002 0.000 0.345 134 Y C -1.059 174.740 175.900 -0.170 0.000 1.031 134 Y CA -0.800 57.077 58.100 -0.372 0.000 1.022 134 Y CB 2.423 40.362 38.460 -0.869 0.000 1.292 134 Y HN 0.359 nan 8.280 nan 0.000 0.459 135 T N 4.797 119.239 114.554 -0.185 0.000 2.767 135 T HA 0.414 4.765 4.350 0.002 0.000 0.288 135 T C -0.958 173.804 174.700 0.104 0.000 0.963 135 T CA -0.510 61.582 62.100 -0.012 0.000 1.019 135 T CB 0.817 69.707 68.868 0.037 0.000 0.923 135 T HN 0.365 nan 8.240 nan 0.000 0.468 136 V N 4.067 124.020 119.914 0.066 0.000 2.364 136 V HA 0.235 4.356 4.120 0.002 0.000 0.272 136 V C 0.722 176.802 176.094 -0.024 0.000 1.036 136 V CA -0.615 61.715 62.300 0.050 0.000 0.880 136 V CB 1.021 32.862 31.823 0.031 0.000 0.991 136 V HN 0.965 nan 8.190 nan 0.000 0.460 137 S N 4.574 120.250 115.700 -0.041 0.000 2.573 137 S HA 0.274 4.745 4.470 0.002 0.000 0.277 137 S C 0.163 174.700 174.600 -0.106 0.000 1.346 137 S CA -0.206 57.905 58.200 -0.149 0.000 1.034 137 S CB 0.551 63.671 63.200 -0.135 0.000 0.879 137 S HN 0.670 nan 8.310 nan 0.000 0.528 138 I N 2.788 123.276 120.570 -0.137 0.000 2.436 138 I HA 0.128 4.300 4.170 0.002 0.000 0.289 138 I C 0.106 176.187 176.117 -0.060 0.000 1.083 138 I CA 0.643 61.890 61.300 -0.089 0.000 1.372 138 I CB -0.034 37.907 38.000 -0.097 0.000 1.408 138 I HN 0.563 nan 8.210 nan 0.000 0.516 139 D N 5.573 125.950 120.400 -0.038 0.000 2.921 139 D HA 0.134 4.775 4.640 0.002 0.000 0.329 139 D C -1.108 175.182 176.300 -0.017 0.000 1.293 139 D CA -0.473 53.514 54.000 -0.021 0.000 0.964 139 D CB 1.325 42.119 40.800 -0.010 0.000 1.435 139 D HN 0.406 nan 8.370 nan 0.000 0.548 140 E N 1.053 121.249 120.200 -0.006 0.000 2.414 140 E HA 0.059 4.410 4.350 0.002 0.000 0.263 140 E C -1.783 174.799 176.600 -0.029 0.000 1.000 140 E CA -0.998 55.396 56.400 -0.010 0.000 0.914 140 E CB 1.327 31.039 29.700 0.019 0.000 0.948 140 E HN 0.030 nan 8.360 nan 0.000 0.444 141 P HA -0.166 nan 4.420 nan 0.000 0.216 141 P C 0.873 178.098 177.300 -0.126 0.000 1.150 141 P CA 1.232 64.250 63.100 -0.136 0.000 0.837 141 P CB 0.089 31.660 31.700 -0.215 0.000 0.786 142 H N -0.546 118.521 119.070 -0.005 0.000 2.321 142 H HA -0.067 4.490 4.556 0.002 0.000 0.300 142 H C 2.021 177.348 175.328 -0.001 0.000 1.087 142 H CA 1.194 57.240 56.048 -0.002 0.000 1.319 142 H CB -0.609 29.153 29.762 0.000 0.000 1.379 142 H HN 0.012 nan 8.280 nan 0.000 0.501 143 K N 1.077 121.550 120.400 0.122 0.000 2.044 143 K HA -0.143 4.178 4.320 0.002 0.000 0.210 143 K C 2.294 178.919 176.600 0.042 0.000 1.049 143 K CA 1.254 57.580 56.287 0.066 0.000 0.927 143 K CB -0.379 32.149 32.500 0.045 0.000 0.713 143 K HN 0.288 nan 8.250 nan 0.000 0.443 144 M N -0.336 119.277 119.600 0.022 0.000 2.117 144 M HA -0.170 4.311 4.480 0.002 0.000 0.262 144 M C 2.334 178.643 176.300 0.014 0.000 1.065 144 M CA 1.752 57.057 55.300 0.008 0.000 1.114 144 M CB -0.370 32.221 32.600 -0.016 0.000 1.361 144 M HN 0.150 nan 8.290 nan 0.000 0.408 145 A N 0.518 123.350 122.820 0.019 0.000 1.902 145 A HA -0.081 4.241 4.320 0.002 0.000 0.217 145 A C 2.396 180.002 177.584 0.036 0.000 1.181 145 A CA 1.979 54.032 52.037 0.028 0.000 0.623 145 A CB -0.997 18.030 19.000 0.044 0.000 0.818 145 A HN 0.501 nan 8.150 nan 0.000 0.443 146 A N 0.232 123.080 122.820 0.046 0.000 1.892 146 A HA -0.246 4.076 4.320 0.002 0.000 0.218 146 A C 1.777 179.376 177.584 0.025 0.000 1.188 146 A CA 2.066 54.125 52.037 0.035 0.000 0.631 146 A CB -0.708 18.315 19.000 0.037 0.000 0.822 146 A HN 0.483 nan 8.150 nan 0.000 0.447 147 D N -0.024 120.392 120.400 0.027 0.000 2.117 147 D HA -0.046 4.595 4.640 0.002 0.000 0.197 147 D C 2.224 178.534 176.300 0.017 0.000 0.987 147 D CA 1.495 55.510 54.000 0.024 0.000 0.829 147 D CB -0.524 40.300 40.800 0.040 0.000 0.961 147 D HN 0.441 nan 8.370 nan 0.000 0.460 148 A N 0.684 123.517 122.820 0.022 0.000 1.908 148 A HA -0.151 4.170 4.320 0.002 0.000 0.218 148 A C 2.536 180.132 177.584 0.019 0.000 1.181 148 A CA 1.306 53.356 52.037 0.022 0.000 0.627 148 A CB -0.732 18.280 19.000 0.020 0.000 0.818 148 A HN 0.148 nan 8.150 nan 0.000 0.445 149 V N -0.314 119.611 119.914 0.018 0.000 2.237 149 V HA -0.292 3.829 4.120 0.002 0.000 0.245 149 V C 2.718 178.817 176.094 0.008 0.000 1.046 149 V CA 2.346 64.656 62.300 0.016 0.000 1.007 149 V CB -0.862 30.970 31.823 0.016 0.000 0.638 149 V HN 0.680 nan 8.190 nan 0.000 0.445 150 Q N 0.108 119.908 119.800 -0.000 0.000 2.173 150 Q HA -0.222 4.119 4.340 0.002 0.000 0.208 150 Q C 1.874 177.858 176.000 -0.026 0.000 0.989 150 Q CA 2.132 57.927 55.803 -0.015 0.000 0.872 150 Q CB -0.565 28.161 28.738 -0.021 0.000 0.909 150 Q HN 0.688 nan 8.270 nan 0.000 0.420 151 I N -0.147 120.400 120.570 -0.037 0.000 2.252 151 I HA -0.261 3.910 4.170 0.002 0.000 0.245 151 I C 2.433 178.603 176.117 0.088 0.000 1.102 151 I CA 1.377 62.654 61.300 -0.038 0.000 1.385 151 I CB -0.353 37.597 38.000 -0.083 0.000 1.064 151 I HN 0.234 nan 8.210 nan 0.000 0.414 152 K N 1.353 121.788 120.400 0.058 0.000 2.097 152 K HA -0.211 4.110 4.320 0.002 0.000 0.205 152 K C 2.197 178.816 176.600 0.031 0.000 1.050 152 K CA 1.368 57.691 56.287 0.060 0.000 0.938 152 K CB 0.019 32.543 32.500 0.041 0.000 0.718 152 K HN 0.126 nan 8.250 nan 0.000 0.442 153 K N 0.418 120.827 120.400 0.015 0.000 2.097 153 K HA -0.105 4.216 4.320 0.002 0.000 0.206 153 K C 1.497 178.085 176.600 -0.019 0.000 1.049 153 K CA 1.395 57.679 56.287 -0.004 0.000 0.933 153 K CB 0.005 32.501 32.500 -0.006 0.000 0.717 153 K HN 0.159 nan 8.250 nan 0.000 0.442 154 N N -0.531 118.164 118.700 -0.008 0.000 2.550 154 N HA -0.048 4.693 4.740 0.002 0.000 0.186 154 N C 0.897 176.309 175.510 -0.163 0.000 1.110 154 N CA 1.181 54.203 53.050 -0.046 0.000 0.912 154 N CB 0.670 39.173 38.487 0.026 0.000 0.968 154 N HN 0.465 nan 8.380 nan 0.000 0.448 155 G N -0.825 107.905 108.800 -0.117 0.000 2.179 155 G HA2 -0.234 3.727 3.960 0.002 0.000 0.220 155 G HA3 -0.234 3.727 3.960 0.002 0.000 0.220 155 G C -0.119 174.658 174.900 -0.204 0.000 0.990 155 G CA -0.570 44.422 45.100 -0.179 0.000 0.646 155 G HN 0.200 nan 8.290 nan 0.000 0.517 156 F N 1.446 121.385 119.950 -0.018 0.000 2.484 156 F HA 0.467 4.995 4.527 0.002 0.000 0.360 156 F C 1.575 177.386 175.800 0.018 0.000 1.101 156 F CA 0.360 58.369 58.000 0.014 0.000 1.251 156 F CB 0.870 39.886 39.000 0.028 0.000 1.132 156 F HN 0.122 nan 8.300 nan 0.000 0.570 157 E N 2.230 122.554 120.200 0.206 0.000 2.489 157 E HA 0.240 4.591 4.350 0.002 0.000 0.204 157 E C -0.274 176.397 176.600 0.118 0.000 1.006 157 E CA 0.257 56.729 56.400 0.120 0.000 0.936 157 E CB 0.582 30.326 29.700 0.073 0.000 1.002 157 E HN 0.420 nan 8.360 nan 0.000 0.488 158 I N 1.823 122.486 120.570 0.156 0.000 2.466 158 I HA 0.366 4.537 4.170 0.002 0.000 0.289 158 I C -0.591 175.582 176.117 0.093 0.000 1.026 158 I CA -0.699 60.663 61.300 0.102 0.000 1.078 158 I CB 2.076 40.134 38.000 0.098 0.000 1.249 158 I HN -0.151 nan 8.210 nan 0.000 0.429 159 I N 5.494 126.093 120.570 0.048 0.000 2.404 159 I HA 0.352 4.524 4.170 0.002 0.000 0.293 159 I C -0.230 175.888 176.117 0.003 0.000 0.992 159 I CA -0.735 60.589 61.300 0.039 0.000 1.149 159 I CB 1.985 40.009 38.000 0.039 0.000 1.315 159 I HN 0.512 nan 8.210 nan 0.000 0.446 160 K N 6.277 126.680 120.400 0.004 0.000 2.263 160 K HA 0.562 4.884 4.320 0.002 0.000 0.272 160 K C -1.378 175.216 176.600 -0.010 0.000 1.033 160 K CA -0.456 55.822 56.287 -0.015 0.000 0.884 160 K CB 1.285 33.776 32.500 -0.015 0.000 1.107 160 K HN 0.414 nan 8.250 nan 0.000 0.460 161 V N 4.871 124.772 119.914 -0.021 0.000 2.435 161 V HA 0.293 4.414 4.120 0.002 0.000 0.290 161 V C -0.240 175.826 176.094 -0.048 0.000 1.030 161 V CA -0.990 61.293 62.300 -0.027 0.000 0.881 161 V CB 1.427 33.236 31.823 -0.023 0.000 0.983 161 V HN 0.662 nan 8.190 nan 0.000 0.445 162 K N 4.530 124.888 120.400 -0.071 0.000 2.284 162 K HA 0.457 4.779 4.320 0.002 0.000 0.287 162 K C -0.159 176.383 176.600 -0.097 0.000 1.081 162 K CA -0.003 56.220 56.287 -0.108 0.000 0.910 162 K CB 1.447 33.853 32.500 -0.158 0.000 1.088 162 K HN 0.661 nan 8.250 nan 0.000 0.478 163 V N -1.246 118.597 119.914 -0.119 0.000 3.302 163 V HA 0.935 5.056 4.120 0.002 0.000 0.304 163 V C 0.798 176.744 176.094 -0.247 0.000 1.209 163 V CA -0.147 62.096 62.300 -0.094 0.000 1.032 163 V CB 1.414 33.261 31.823 0.039 0.000 1.219 163 V HN 0.792 nan 8.190 nan 0.000 0.469 164 G N -1.766 106.892 108.800 -0.237 0.000 2.321 164 G HA2 0.143 4.104 3.960 0.002 0.000 0.174 164 G HA3 0.143 4.104 3.960 0.002 0.000 0.174 164 G C 0.368 175.241 174.900 -0.044 0.000 1.008 164 G CA 0.157 44.980 45.100 -0.462 0.000 0.739 164 G HN 1.523 nan 8.290 nan 0.000 0.502 165 G N 0.646 109.530 108.800 0.139 0.000 2.546 165 G HA2 0.615 4.576 3.960 0.002 0.000 0.239 165 G HA3 0.615 4.576 3.960 0.002 0.000 0.239 165 G C 0.924 175.974 174.900 0.249 0.000 1.476 165 G CA 0.732 45.921 45.100 0.148 0.000 1.064 165 G HN 1.511 nan 8.290 nan 0.000 0.561 166 S N -1.024 114.762 115.700 0.144 0.000 2.584 166 S HA 0.107 4.578 4.470 0.002 0.000 0.270 166 S C 1.393 176.035 174.600 0.071 0.000 1.346 166 S CA 0.256 58.518 58.200 0.103 0.000 1.018 166 S CB 1.515 64.745 63.200 0.050 0.000 0.899 166 S HN 0.738 nan 8.310 nan 0.000 0.542 167 K N 1.141 121.529 120.400 -0.020 0.000 2.032 167 K HA -0.213 4.109 4.320 0.002 0.000 0.209 167 K C 1.954 178.523 176.600 -0.052 0.000 1.048 167 K CA 1.934 58.158 56.287 -0.105 0.000 0.927 167 K CB -0.366 32.046 32.500 -0.146 0.000 0.712 167 K HN 0.813 nan 8.250 nan 0.000 0.441 168 E N 0.308 120.492 120.200 -0.028 0.000 2.049 168 E HA -0.228 4.123 4.350 0.002 0.000 0.198 168 E C 2.046 178.638 176.600 -0.015 0.000 1.007 168 E CA 1.393 57.782 56.400 -0.020 0.000 0.809 168 E CB -0.108 29.585 29.700 -0.012 0.000 0.749 168 E HN 0.199 nan 8.360 nan 0.000 0.450 169 L N 1.263 122.487 121.223 0.002 0.000 2.109 169 L HA -0.134 4.207 4.340 0.002 0.000 0.207 169 L C 1.501 178.374 176.870 0.005 0.000 1.086 169 L CA 1.739 56.580 54.840 0.000 0.000 0.760 169 L CB -0.187 41.881 42.059 0.015 0.000 0.910 169 L HN -0.021 nan 8.230 nan 0.000 0.437 170 D N -1.261 119.167 120.400 0.046 0.000 2.149 170 D HA -0.113 4.528 4.640 0.002 0.000 0.201 170 D C 2.335 178.632 176.300 -0.005 0.000 0.972 170 D CA 1.224 55.269 54.000 0.074 0.000 0.835 170 D CB -0.020 40.920 40.800 0.234 0.000 0.966 170 D HN 0.187 nan 8.370 nan 0.000 0.476 171 V N 0.798 120.690 119.914 -0.036 0.000 2.358 171 V HA -0.200 3.921 4.120 0.002 0.000 0.246 171 V C 2.394 178.402 176.094 -0.142 0.000 1.047 171 V CA 1.648 63.894 62.300 -0.090 0.000 1.035 171 V CB -0.394 31.404 31.823 -0.042 0.000 0.658 171 V HN 0.224 nan 8.190 nan 0.000 0.452 172 E N 0.124 120.269 120.200 -0.091 0.000 2.110 172 E HA -0.244 4.107 4.350 0.002 0.000 0.193 172 E C 2.433 178.953 176.600 -0.134 0.000 0.988 172 E CA 1.238 57.576 56.400 -0.103 0.000 0.804 172 E CB -0.018 29.634 29.700 -0.080 0.000 0.745 172 E HN 0.518 nan 8.360 nan 0.000 0.458 173 R N 0.079 120.511 120.500 -0.112 0.000 2.080 173 R HA -0.137 4.204 4.340 0.002 0.000 0.236 173 R C 2.402 178.616 176.300 -0.142 0.000 1.137 173 R CA 1.539 57.575 56.100 -0.105 0.000 0.943 173 R CB -0.244 30.020 30.300 -0.060 0.000 0.846 173 R HN 0.259 nan 8.270 nan 0.000 0.431 174 I N 0.721 121.174 120.570 -0.196 0.000 2.226 174 I HA -0.243 3.928 4.170 0.002 0.000 0.245 174 I C 2.477 178.328 176.117 -0.443 0.000 1.100 174 I CA 1.321 62.449 61.300 -0.286 0.000 1.374 174 I CB -0.970 36.833 38.000 -0.328 0.000 1.057 174 I HN 0.230 nan 8.210 nan 0.000 0.413 175 R N 0.840 120.992 120.500 -0.581 0.000 2.075 175 R HA -0.160 4.181 4.340 0.002 0.000 0.230 175 R C 2.387 178.605 176.300 -0.136 0.000 1.140 175 R CA 1.581 57.415 56.100 -0.444 0.000 0.928 175 R CB -0.208 29.954 30.300 -0.229 0.000 0.834 175 R HN 0.171 nan 8.270 nan 0.000 0.429 176 M N 0.255 119.789 119.600 -0.111 0.000 2.260 176 M HA -0.209 4.272 4.480 0.002 0.000 0.261 176 M C 2.174 178.457 176.300 -0.028 0.000 1.066 176 M CA 1.483 56.751 55.300 -0.052 0.000 1.082 176 M CB -0.248 32.301 32.600 -0.085 0.000 1.388 176 M HN 0.322 nan 8.290 nan 0.000 0.419 177 I N -0.988 119.549 120.570 -0.055 0.000 2.277 177 I HA -0.204 3.967 4.170 0.002 0.000 0.243 177 I C 2.540 178.656 176.117 -0.000 0.000 1.094 177 I CA 0.768 62.053 61.300 -0.026 0.000 1.393 177 I CB -0.255 37.721 38.000 -0.039 0.000 1.078 177 I HN 0.150 nan 8.210 nan 0.000 0.417 178 R N 1.054 121.554 120.500 -0.001 0.000 2.120 178 R HA -0.169 4.172 4.340 0.002 0.000 0.234 178 R C 1.997 178.340 176.300 0.072 0.000 1.123 178 R CA 1.361 57.499 56.100 0.064 0.000 0.975 178 R CB -0.370 30.029 30.300 0.166 0.000 0.866 178 R HN 0.335 nan 8.270 nan 0.000 0.446 179 E N -1.373 118.864 120.200 0.062 0.000 2.152 179 E HA -0.041 4.310 4.350 0.002 0.000 0.192 179 E C 0.839 177.467 176.600 0.046 0.000 0.983 179 E CA 1.050 57.486 56.400 0.061 0.000 0.818 179 E CB 0.100 29.834 29.700 0.057 0.000 0.758 179 E HN 0.374 nan 8.360 nan 0.000 0.467 180 A N -0.804 122.039 122.820 0.038 0.000 2.390 180 A HA 0.510 4.831 4.320 0.002 0.000 0.232 180 A C 1.266 178.868 177.584 0.030 0.000 1.233 180 A CA 0.564 52.621 52.037 0.035 0.000 0.907 180 A CB 0.616 19.639 19.000 0.038 0.000 0.967 180 A HN 0.230 nan 8.150 nan 0.000 0.512 181 A N -1.862 120.976 122.820 0.031 0.000 2.591 181 A HA 0.565 4.886 4.320 0.002 0.000 0.204 181 A C 1.031 178.634 177.584 0.032 0.000 1.410 181 A CA 0.942 52.996 52.037 0.030 0.000 1.065 181 A CB 0.004 19.021 19.000 0.029 0.000 1.362 181 A HN 2.075 nan 8.150 nan 0.000 0.566 182 G N -0.469 108.354 108.800 0.037 0.000 2.479 182 G HA2 0.093 4.054 3.960 0.002 0.000 0.686 182 G HA3 0.093 4.054 3.960 0.002 0.000 0.686 182 G C -0.736 174.190 174.900 0.043 0.000 1.295 182 G CA 0.073 45.194 45.100 0.036 0.000 0.922 182 G HN -0.009 nan 8.290 nan 0.000 0.582 183 D N -0.486 119.937 120.400 0.038 0.000 2.398 183 D HA 0.169 4.810 4.640 0.002 0.000 0.210 183 D C 2.326 178.643 176.300 0.030 0.000 1.094 183 D CA 1.136 55.160 54.000 0.040 0.000 0.839 183 D CB 0.554 41.373 40.800 0.032 0.000 0.963 183 D HN 0.547 nan 8.370 nan 0.000 0.506 184 S N -0.229 115.487 115.700 0.026 0.000 2.483 184 S HA 0.112 4.583 4.470 0.002 0.000 0.221 184 S C 1.049 175.664 174.600 0.025 0.000 1.030 184 S CA -0.393 57.821 58.200 0.022 0.000 0.925 184 S CB 0.388 63.599 63.200 0.018 0.000 0.795 184 S HN 0.156 nan 8.310 nan 0.000 0.511 185 I N 3.980 124.567 120.570 0.029 0.000 2.587 185 I HA 0.066 4.237 4.170 0.002 0.000 0.284 185 I C 0.522 176.656 176.117 0.028 0.000 1.134 185 I CA 0.045 61.365 61.300 0.034 0.000 1.410 185 I CB 0.931 38.955 38.000 0.040 0.000 1.392 185 I HN 0.260 nan 8.210 nan 0.000 0.545 186 T N 7.912 122.481 114.554 0.026 0.000 2.870 186 T HA 0.417 4.768 4.350 0.002 0.000 0.300 186 T C -0.557 174.136 174.700 -0.011 0.000 0.989 186 T CA -0.625 61.479 62.100 0.006 0.000 1.139 186 T CB 0.352 69.226 68.868 0.009 0.000 0.920 186 T HN 0.437 nan 8.240 nan 0.000 0.537 187 L N 2.843 124.044 121.223 -0.036 0.000 2.401 187 L HA 0.838 5.180 4.340 0.002 0.000 0.266 187 L C -0.423 176.376 176.870 -0.118 0.000 0.991 187 L CA -1.249 53.559 54.840 -0.053 0.000 0.818 187 L CB 1.936 43.984 42.059 -0.018 0.000 1.321 187 L HN 0.869 nan 8.230 nan 0.000 0.413 188 R N 3.064 123.477 120.500 -0.145 0.000 2.740 188 R HA 0.945 5.287 4.340 0.002 0.000 0.282 188 R C -0.904 175.349 176.300 -0.078 0.000 0.969 188 R CA -0.869 55.103 56.100 -0.213 0.000 0.918 188 R CB 2.173 32.221 30.300 -0.420 0.000 1.175 188 R HN 0.924 nan 8.270 nan 0.000 0.464 189 I N -1.619 118.936 120.570 -0.025 0.000 2.846 189 I HA 0.629 4.801 4.170 0.002 0.000 0.307 189 I C -1.258 174.857 176.117 -0.004 0.000 1.053 189 I CA -0.931 60.370 61.300 0.000 0.000 1.050 189 I CB 2.534 40.558 38.000 0.040 0.000 1.239 189 I HN 0.563 nan 8.210 nan 0.000 0.439 190 D N 2.829 123.191 120.400 -0.063 0.000 2.763 190 D HA 0.535 5.176 4.640 0.002 0.000 0.235 190 D C -0.038 176.129 176.300 -0.223 0.000 1.334 190 D CA -0.365 53.568 54.000 -0.112 0.000 0.950 190 D CB 2.392 43.144 40.800 -0.079 0.000 1.433 190 D HN 0.762 nan 8.370 nan 0.000 0.580 191 A N 3.442 126.051 122.820 -0.352 0.000 2.169 191 A HA 0.119 4.440 4.320 0.002 0.000 0.210 191 A C 0.794 178.148 177.584 -0.384 0.000 1.168 191 A CA 0.024 51.706 52.037 -0.593 0.000 0.813 191 A CB -0.163 18.113 19.000 -1.206 0.000 0.861 191 A HN 0.684 nan 8.150 nan 0.000 0.481 192 N N 0.391 118.950 118.700 -0.234 0.000 2.688 192 N HA -0.231 4.510 4.740 0.002 0.000 0.258 192 N C -0.408 175.026 175.510 -0.127 0.000 1.016 192 N CA 1.284 54.252 53.050 -0.136 0.000 0.747 192 N CB -1.533 36.903 38.487 -0.085 0.000 0.895 192 N HN 0.771 nan 8.380 nan 0.000 0.543 193 Q N -3.851 115.867 119.800 -0.136 0.000 2.481 193 Q HA -0.247 4.094 4.340 0.002 0.000 0.258 193 Q C 1.303 177.243 176.000 -0.101 0.000 0.961 193 Q CA 1.151 56.907 55.803 -0.079 0.000 1.121 193 Q CB -1.840 26.888 28.738 -0.018 0.000 1.503 193 Q HN 0.674 nan 8.270 nan 0.000 0.544 194 G N -0.873 107.778 108.800 -0.247 0.000 2.464 194 G HA2 -0.088 3.873 3.960 0.002 0.000 0.217 194 G HA3 -0.088 3.873 3.960 0.002 0.000 0.217 194 G C 0.100 174.963 174.900 -0.062 0.000 1.138 194 G CA 0.140 45.105 45.100 -0.225 0.000 0.793 194 G HN 0.235 nan 8.290 nan 0.000 0.539 195 W N 1.094 122.404 121.300 0.017 0.000 2.516 195 W HA 0.609 5.270 4.660 0.002 0.000 0.343 195 W C 0.625 177.155 176.519 0.017 0.000 1.094 195 W CA -1.700 55.654 57.345 0.014 0.000 1.250 195 W CB 0.630 30.097 29.460 0.013 0.000 1.308 195 W HN 0.064 nan 8.180 nan 0.000 0.588 196 S N -0.294 115.560 115.700 0.257 0.000 2.614 196 S HA 0.208 4.679 4.470 0.002 0.000 0.265 196 S C 0.810 175.491 174.600 0.136 0.000 1.303 196 S CA -0.654 57.635 58.200 0.147 0.000 1.000 196 S CB 1.225 64.480 63.200 0.091 0.000 0.935 196 S HN 0.254 nan 8.310 nan 0.000 0.551 197 V N 1.152 121.121 119.914 0.092 0.000 2.317 197 V HA -0.188 3.933 4.120 0.002 0.000 0.251 197 V C 2.784 178.901 176.094 0.039 0.000 1.065 197 V CA 2.561 64.905 62.300 0.072 0.000 1.049 197 V CB -1.303 30.547 31.823 0.046 0.000 0.651 197 V HN 0.950 nan 8.190 nan 0.000 0.450 198 E N 0.438 120.651 120.200 0.021 0.000 2.001 198 E HA -0.181 4.170 4.350 0.002 0.000 0.195 198 E C 2.346 178.910 176.600 -0.060 0.000 1.002 198 E CA 2.145 58.536 56.400 -0.014 0.000 0.819 198 E CB -0.766 28.928 29.700 -0.010 0.000 0.769 198 E HN 0.575 nan 8.360 nan 0.000 0.454 199 T N 0.692 115.206 114.554 -0.066 0.000 2.778 199 T HA -0.233 4.118 4.350 0.002 0.000 0.269 199 T C 1.729 176.193 174.700 -0.394 0.000 1.050 199 T CA 1.366 63.351 62.100 -0.191 0.000 1.137 199 T CB -0.493 68.297 68.868 -0.130 0.000 0.860 199 T HN 0.329 nan 8.240 nan 0.000 0.468 200 A N 1.352 124.054 122.820 -0.197 0.000 1.845 200 A HA -0.038 4.284 4.320 0.002 0.000 0.215 200 A C 2.284 179.718 177.584 -0.249 0.000 1.195 200 A CA 1.371 53.289 52.037 -0.198 0.000 0.616 200 A CB -0.778 18.345 19.000 0.205 0.000 0.832 200 A HN 0.524 nan 8.150 nan 0.000 0.443 201 I N -0.375 120.126 120.570 -0.116 0.000 2.226 201 I HA -0.272 3.899 4.170 0.002 0.000 0.245 201 I C 2.510 178.548 176.117 -0.133 0.000 1.100 201 I CA 1.708 62.955 61.300 -0.089 0.000 1.374 201 I CB -0.547 37.427 38.000 -0.043 0.000 1.057 201 I HN 0.436 nan 8.210 nan 0.000 0.413 202 E N 0.349 120.452 120.200 -0.162 0.000 2.077 202 E HA -0.180 4.172 4.350 0.002 0.000 0.193 202 E C 2.154 178.628 176.600 -0.209 0.000 0.989 202 E CA 1.851 58.157 56.400 -0.156 0.000 0.800 202 E CB -0.176 29.439 29.700 -0.142 0.000 0.746 202 E HN 0.449 nan 8.360 nan 0.000 0.452 203 T N 1.268 115.599 114.554 -0.372 0.000 2.904 203 T HA -0.039 4.313 4.350 0.002 0.000 0.267 203 T C 1.865 176.381 174.700 -0.307 0.000 1.059 203 T CA 0.613 62.447 62.100 -0.444 0.000 1.137 203 T CB -0.008 68.308 68.868 -0.921 0.000 0.879 203 T HN 0.073 nan 8.240 nan 0.000 0.467 204 L N 1.237 122.296 121.223 -0.274 0.000 2.240 204 L HA -0.028 4.313 4.340 0.002 0.000 0.211 204 L C 2.910 179.755 176.870 -0.042 0.000 1.106 204 L CA 1.232 56.010 54.840 -0.103 0.000 0.793 204 L CB -0.647 41.389 42.059 -0.038 0.000 0.927 204 L HN 0.429 nan 8.230 nan 0.000 0.446 205 T N -3.024 111.495 114.554 -0.059 0.000 3.014 205 T HA -0.064 4.287 4.350 0.002 0.000 0.263 205 T C 1.786 176.475 174.700 -0.017 0.000 1.078 205 T CA 0.389 62.471 62.100 -0.030 0.000 1.135 205 T CB -0.242 68.606 68.868 -0.034 0.000 0.895 205 T HN 0.169 nan 8.240 nan 0.000 0.480 206 L N -0.059 121.147 121.223 -0.029 0.000 2.376 206 L HA 0.243 4.585 4.340 0.002 0.000 0.219 206 L C 2.076 179.003 176.870 0.095 0.000 1.133 206 L CA 0.747 55.593 54.840 0.010 0.000 0.816 206 L CB -0.172 41.875 42.059 -0.020 0.000 0.933 206 L HN 0.304 nan 8.230 nan 0.000 0.449 207 L N -1.568 119.708 121.223 0.088 0.000 2.556 207 L HA -0.012 4.330 4.340 0.002 0.000 0.226 207 L C 2.228 179.214 176.870 0.193 0.000 1.089 207 L CA 0.112 55.071 54.840 0.198 0.000 0.864 207 L CB -0.091 42.033 42.059 0.110 0.000 1.067 207 L HN 0.213 nan 8.230 nan 0.000 0.477 208 E N 1.533 121.783 120.200 0.083 0.000 2.114 208 E HA -0.250 4.102 4.350 0.002 0.000 0.199 208 E C -0.607 175.998 176.600 0.009 0.000 1.008 208 E CA 1.656 58.082 56.400 0.043 0.000 0.810 208 E CB -0.540 29.168 29.700 0.012 0.000 0.739 208 E HN 0.290 nan 8.360 nan 0.000 0.456 209 P HA -0.180 nan 4.420 nan 0.000 0.217 209 P C 0.293 177.450 177.300 -0.238 0.000 1.151 209 P CA 1.376 64.350 63.100 -0.211 0.000 0.849 209 P CB -0.203 31.255 31.700 -0.404 0.000 0.787 210 Y N -1.987 118.310 120.300 -0.005 0.000 2.477 210 Y HA 0.109 4.660 4.550 0.002 0.000 0.303 210 Y C 0.616 176.512 175.900 -0.005 0.000 1.202 210 Y CA -0.101 57.997 58.100 -0.004 0.000 1.282 210 Y CB -1.329 37.130 38.460 -0.001 0.000 1.071 210 Y HN -0.047 nan 8.280 nan 0.000 0.510 211 N N 1.280 120.032 118.700 0.087 0.000 2.608 211 N HA -0.221 4.521 4.740 0.002 0.000 0.273 211 N C -1.002 174.534 175.510 0.045 0.000 1.133 211 N CA 0.499 53.578 53.050 0.047 0.000 0.726 211 N CB -1.217 37.287 38.487 0.029 0.000 0.890 211 N HN 0.545 nan 8.380 nan 0.000 0.548 212 I N -0.948 119.646 120.570 0.039 0.000 2.460 212 I HA 0.405 4.576 4.170 0.002 0.000 0.298 212 I C 1.395 177.483 176.117 -0.048 0.000 0.989 212 I CA -0.520 60.780 61.300 0.001 0.000 1.173 212 I CB 1.733 39.748 38.000 0.025 0.000 1.338 212 I HN 0.418 nan 8.210 nan 0.000 0.456 213 Q N 3.025 122.736 119.800 -0.148 0.000 2.046 213 Q HA -0.047 4.294 4.340 0.002 0.000 0.200 213 Q C -0.564 175.295 176.000 -0.235 0.000 0.975 213 Q CA 1.900 57.556 55.803 -0.246 0.000 0.836 213 Q CB 0.045 28.520 28.738 -0.438 0.000 0.896 213 Q HN 0.951 nan 8.270 nan 0.000 0.428 214 H N -3.786 115.221 119.070 -0.105 0.000 2.987 214 H HA 0.401 4.958 4.556 0.002 0.000 0.316 214 H C -1.868 173.428 175.328 -0.053 0.000 1.380 214 H CA -1.475 54.520 56.048 -0.087 0.000 1.160 214 H CB 0.621 30.291 29.762 -0.153 0.000 1.865 214 H HN 0.097 nan 8.280 nan 0.000 0.521 215 C N 1.690 121.110 119.300 0.200 0.000 2.345 215 C HA 0.551 5.012 4.460 0.002 0.000 0.323 215 C C -0.375 174.665 174.990 0.082 0.000 1.276 215 C CA -0.211 58.894 59.018 0.144 0.000 1.543 215 C CB -0.035 27.808 27.740 0.172 0.000 2.211 215 C HN 0.854 nan 8.230 nan 0.000 0.493 216 E N 2.466 122.685 120.200 0.032 0.000 2.283 216 E HA 0.257 4.608 4.350 0.002 0.000 0.278 216 E C -0.227 176.344 176.600 -0.048 0.000 1.027 216 E CA 0.084 56.468 56.400 -0.026 0.000 0.843 216 E CB 0.789 30.460 29.700 -0.048 0.000 1.062 216 E HN 0.752 nan 8.360 nan 0.000 0.401 217 E N 2.824 123.010 120.200 -0.024 0.000 2.359 217 E HA -0.195 4.156 4.350 0.002 0.000 0.157 217 E C -1.923 174.636 176.600 -0.068 0.000 1.718 217 E CA -0.031 56.354 56.400 -0.025 0.000 0.620 217 E CB -0.095 29.579 29.700 -0.043 0.000 1.057 217 E HN 0.322 nan 8.360 nan 0.000 0.322 218 P HA -0.069 nan 4.420 nan 0.000 0.220 218 P C 0.543 177.885 177.300 0.070 0.000 1.152 218 P CA 1.452 64.573 63.100 0.036 0.000 0.812 218 P CB 0.133 32.026 31.700 0.322 0.000 0.792 219 V N -4.365 115.604 119.914 0.091 0.000 3.126 219 V HA 0.604 4.725 4.120 0.002 0.000 0.314 219 V C 0.237 176.371 176.094 0.065 0.000 1.138 219 V CA -1.448 60.912 62.300 0.100 0.000 1.034 219 V CB 1.045 32.947 31.823 0.131 0.000 1.075 219 V HN -0.007 nan 8.190 nan 0.000 0.442 220 S N 1.148 116.888 115.700 0.066 0.000 2.599 220 S HA -0.028 4.443 4.470 0.002 0.000 0.303 220 S C 1.523 176.176 174.600 0.087 0.000 1.267 220 S CA 0.722 58.961 58.200 0.064 0.000 1.055 220 S CB 0.183 63.421 63.200 0.064 0.000 0.790 220 S HN 1.117 nan 8.310 nan 0.000 0.500 221 R N 3.884 124.434 120.500 0.083 0.000 2.193 221 R HA -0.091 4.250 4.340 0.002 0.000 0.229 221 R C 1.049 177.458 176.300 0.182 0.000 1.110 221 R CA 1.444 57.609 56.100 0.110 0.000 0.988 221 R CB -0.617 29.722 30.300 0.064 0.000 0.871 221 R HN 0.562 nan 8.270 nan 0.000 0.458 222 N N 1.086 119.872 118.700 0.143 0.000 2.459 222 N HA -0.013 4.728 4.740 0.002 0.000 0.181 222 N C 1.153 176.739 175.510 0.125 0.000 1.046 222 N CA 0.791 53.934 53.050 0.154 0.000 0.904 222 N CB 0.122 38.665 38.487 0.093 0.000 0.964 222 N HN 0.316 nan 8.380 nan 0.000 0.444 223 L N 1.336 122.621 121.223 0.103 0.000 2.791 223 L HA 0.119 4.460 4.340 0.002 0.000 0.239 223 L C 1.218 178.100 176.870 0.020 0.000 1.203 223 L CA -0.281 54.576 54.840 0.028 0.000 1.002 223 L CB -0.467 41.617 42.059 0.042 0.000 1.295 223 L HN 0.160 nan 8.230 nan 0.000 0.504 224 Y N -0.999 119.327 120.300 0.044 0.000 2.384 224 Y HA -0.222 4.329 4.550 0.002 0.000 0.289 224 Y C 2.385 178.315 175.900 0.051 0.000 1.152 224 Y CA 1.232 59.362 58.100 0.049 0.000 1.258 224 Y CB -1.276 37.213 38.460 0.049 0.000 0.979 224 Y HN 0.262 nan 8.280 nan 0.000 0.549 225 T N -2.303 111.919 114.554 -0.554 0.000 3.035 225 T HA 0.139 4.490 4.350 0.002 0.000 0.268 225 T C 1.774 176.396 174.700 -0.130 0.000 1.109 225 T CA 0.641 62.501 62.100 -0.399 0.000 1.119 225 T CB -0.462 68.134 68.868 -0.453 0.000 0.900 225 T HN 0.487 nan 8.240 nan 0.000 0.503 226 A N 0.558 123.333 122.820 -0.075 0.000 2.251 226 A HA 0.477 4.798 4.320 0.002 0.000 0.209 226 A C 2.140 179.743 177.584 0.030 0.000 1.187 226 A CA -0.076 51.954 52.037 -0.012 0.000 0.823 226 A CB -0.679 18.322 19.000 0.002 0.000 0.846 226 A HN 0.513 nan 8.150 nan 0.000 0.486 227 L N -0.201 121.056 121.223 0.056 0.000 2.017 227 L HA -0.107 4.234 4.340 0.002 0.000 0.208 227 L C -0.492 176.421 176.870 0.070 0.000 1.073 227 L CA 1.511 56.404 54.840 0.087 0.000 0.745 227 L CB -1.286 40.853 42.059 0.134 0.000 0.894 227 L HN 0.216 nan 8.230 nan 0.000 0.432 228 P HA -0.224 nan 4.420 nan 0.000 0.215 228 P C 1.395 178.717 177.300 0.037 0.000 1.153 228 P CA 1.403 64.534 63.100 0.050 0.000 0.853 228 P CB -0.030 31.697 31.700 0.045 0.000 0.788 229 K N -0.135 120.283 120.400 0.029 0.000 2.063 229 K HA -0.147 4.174 4.320 0.002 0.000 0.208 229 K C 1.967 178.584 176.600 0.028 0.000 1.048 229 K CA 1.424 57.725 56.287 0.023 0.000 0.928 229 K CB -0.526 31.983 32.500 0.015 0.000 0.713 229 K HN 0.092 nan 8.250 nan 0.000 0.442 230 I N 0.284 120.878 120.570 0.040 0.000 2.353 230 I HA -0.212 3.959 4.170 0.002 0.000 0.248 230 I C 2.695 178.840 176.117 0.046 0.000 1.119 230 I CA 0.736 62.064 61.300 0.046 0.000 1.417 230 I CB -0.260 37.783 38.000 0.071 0.000 1.078 230 I HN 0.213 nan 8.210 nan 0.000 0.421 231 R N 1.096 121.625 120.500 0.049 0.000 2.096 231 R HA -0.212 4.129 4.340 0.002 0.000 0.235 231 R C 2.121 178.440 176.300 0.032 0.000 1.127 231 R CA 1.667 57.793 56.100 0.044 0.000 0.968 231 R CB -0.050 30.276 30.300 0.044 0.000 0.861 231 R HN 0.453 nan 8.270 nan 0.000 0.440 232 Q N -1.087 118.729 119.800 0.027 0.000 2.331 232 Q HA 0.054 4.395 4.340 0.002 0.000 0.203 232 Q C 1.644 177.653 176.000 0.015 0.000 0.944 232 Q CA 1.005 56.820 55.803 0.019 0.000 0.892 232 Q CB 0.385 29.133 28.738 0.017 0.000 0.983 232 Q HN 0.368 nan 8.270 nan 0.000 0.482 233 A N -0.557 122.272 122.820 0.015 0.000 2.218 233 A HA 0.092 4.413 4.320 0.002 0.000 0.209 233 A C 0.451 178.039 177.584 0.007 0.000 1.168 233 A CA 0.024 52.065 52.037 0.008 0.000 0.804 233 A CB 0.303 19.305 19.000 0.004 0.000 0.834 233 A HN 0.308 nan 8.150 nan 0.000 0.482 234 C N -1.494 117.815 119.300 0.015 0.000 2.498 234 C HA 0.590 5.052 4.460 0.002 0.000 0.316 234 C C 1.445 176.449 174.990 0.023 0.000 1.209 234 C CA -0.744 58.284 59.018 0.018 0.000 1.518 234 C CB 1.559 29.316 27.740 0.028 0.000 2.147 234 C HN 0.627 nan 8.230 nan 0.000 0.483 235 R N 1.406 121.917 120.500 0.019 0.000 2.075 235 R HA 0.230 4.572 4.340 0.002 0.000 0.226 235 R C 0.529 176.847 176.300 0.031 0.000 1.114 235 R CA 0.871 56.983 56.100 0.020 0.000 0.972 235 R CB -0.301 30.007 30.300 0.013 0.000 0.869 235 R HN 0.780 nan 8.270 nan 0.000 0.437 236 I N 3.224 123.817 120.570 0.039 0.000 2.741 236 I HA -0.022 4.149 4.170 0.002 0.000 0.288 236 I C -1.915 174.240 176.117 0.063 0.000 1.192 236 I CA -1.362 59.970 61.300 0.053 0.000 1.426 236 I CB 0.387 38.428 38.000 0.067 0.000 1.367 236 I HN 0.073 nan 8.210 nan 0.000 0.563 237 P HA 0.227 nan 4.420 nan 0.000 0.275 237 P C -0.692 176.657 177.300 0.081 0.000 1.228 237 P CA -0.265 62.876 63.100 0.069 0.000 0.786 237 P CB 0.602 32.347 31.700 0.076 0.000 0.927 238 I N -0.583 120.020 120.570 0.055 0.000 2.441 238 I HA 0.643 4.814 4.170 0.002 0.000 0.295 238 I C -0.536 175.584 176.117 0.005 0.000 0.994 238 I CA -1.206 60.127 61.300 0.054 0.000 1.144 238 I CB 1.878 39.925 38.000 0.078 0.000 1.314 238 I HN 0.214 nan 8.210 nan 0.000 0.445 239 M N 5.933 125.516 119.600 -0.029 0.000 2.227 239 M HA 0.698 5.179 4.480 0.002 0.000 0.335 239 M C -0.641 175.664 176.300 0.009 0.000 1.053 239 M CA -0.475 54.780 55.300 -0.074 0.000 0.973 239 M CB 1.568 33.999 32.600 -0.281 0.000 1.623 239 M HN 0.909 nan 8.290 nan 0.000 0.434 240 A N 3.793 126.674 122.820 0.102 0.000 2.362 240 A HA 0.283 4.604 4.320 0.002 0.000 0.276 240 A C -0.210 177.402 177.584 0.048 0.000 1.153 240 A CA -0.337 51.765 52.037 0.109 0.000 0.813 240 A CB 0.285 19.401 19.000 0.194 0.000 1.081 240 A HN 0.977 nan 8.150 nan 0.000 0.507 241 D N 1.309 121.705 120.400 -0.006 0.000 2.949 241 D HA 0.014 4.656 4.640 0.002 0.000 0.247 241 D C 1.360 177.631 176.300 -0.049 0.000 1.552 241 D CA 0.521 54.494 54.000 -0.045 0.000 1.231 241 D CB -0.050 40.708 40.800 -0.070 0.000 0.990 241 D HN 0.497 nan 8.370 nan 0.000 0.270 242 E N 0.268 120.447 120.200 -0.035 0.000 2.160 242 E HA -0.064 4.287 4.350 0.002 0.000 0.195 242 E C 2.025 178.605 176.600 -0.032 0.000 0.991 242 E CA 1.045 57.431 56.400 -0.024 0.000 0.810 242 E CB -0.120 29.576 29.700 -0.006 0.000 0.742 242 E HN 0.050 nan 8.360 nan 0.000 0.466 243 S N -0.744 114.940 115.700 -0.026 0.000 2.481 243 S HA -0.049 4.423 4.470 0.002 0.000 0.231 243 S C 0.683 175.209 174.600 -0.125 0.000 0.996 243 S CA 0.364 58.535 58.200 -0.047 0.000 0.942 243 S CB -0.014 63.199 63.200 0.021 0.000 0.768 243 S HN 0.353 nan 8.310 nan 0.000 0.520 244 C N 1.012 120.228 119.300 -0.140 0.000 2.409 244 C HA 0.559 5.020 4.460 0.002 0.000 0.297 244 C C 1.284 176.153 174.990 -0.201 0.000 1.083 244 C CA -0.956 57.907 59.018 -0.258 0.000 1.515 244 C CB -1.507 25.953 27.740 -0.467 0.000 1.869 244 C HN 0.582 nan 8.230 nan 0.000 0.413 245 C N 3.297 122.510 119.300 -0.145 0.000 2.519 245 C HA 0.265 4.726 4.460 0.002 0.000 0.297 245 C C 1.159 176.104 174.990 -0.075 0.000 1.414 245 C CA 0.390 59.360 59.018 -0.079 0.000 1.893 245 C CB -0.958 26.759 27.740 -0.038 0.000 2.134 245 C HN 0.959 nan 8.230 nan 0.000 0.580 246 N N 0.439 119.102 118.700 -0.063 0.000 2.741 246 N HA 0.263 5.004 4.740 0.002 0.000 0.310 246 N C 0.641 176.091 175.510 -0.100 0.000 1.295 246 N CA 0.258 53.282 53.050 -0.042 0.000 0.893 246 N CB 0.150 38.672 38.487 0.057 0.000 1.247 246 N HN 0.178 nan 8.380 nan 0.000 0.596 247 S N -1.083 114.532 115.700 -0.143 0.000 2.383 247 S HA -0.103 4.368 4.470 0.002 0.000 0.227 247 S C 1.440 175.900 174.600 -0.233 0.000 1.026 247 S CA 0.626 58.684 58.200 -0.236 0.000 0.981 247 S CB -0.951 62.057 63.200 -0.321 0.000 0.818 247 S HN 0.455 nan 8.310 nan 0.000 0.472 248 F N 2.827 122.747 119.950 -0.050 0.000 2.134 248 F HA -0.028 4.500 4.527 0.002 0.000 0.299 248 F C 2.457 178.213 175.800 -0.074 0.000 1.097 248 F CA 1.298 59.274 58.000 -0.040 0.000 1.264 248 F CB -0.758 38.228 39.000 -0.023 0.000 1.001 248 F HN 0.155 nan 8.300 nan 0.000 0.479 249 D N 0.277 120.714 120.400 0.061 0.000 2.123 249 D HA -0.175 4.466 4.640 0.002 0.000 0.196 249 D C 2.366 178.589 176.300 -0.128 0.000 0.992 249 D CA 1.521 55.468 54.000 -0.089 0.000 0.833 249 D CB -0.680 40.031 40.800 -0.148 0.000 0.954 249 D HN 0.254 nan 8.370 nan 0.000 0.455 250 A N 0.995 123.705 122.820 -0.184 0.000 1.858 250 A HA -0.238 4.083 4.320 0.002 0.000 0.216 250 A C 2.156 179.779 177.584 0.064 0.000 1.190 250 A CA 1.973 53.889 52.037 -0.202 0.000 0.617 250 A CB -0.741 18.096 19.000 -0.272 0.000 0.827 250 A HN 0.288 nan 8.150 nan 0.000 0.443 251 E N -0.575 119.646 120.200 0.035 0.000 2.085 251 E HA -0.257 4.094 4.350 0.002 0.000 0.194 251 E C 2.291 178.949 176.600 0.097 0.000 0.994 251 E CA 1.385 57.827 56.400 0.071 0.000 0.801 251 E CB -0.134 29.590 29.700 0.041 0.000 0.743 251 E HN 0.567 nan 8.360 nan 0.000 0.453 252 R N 0.008 120.560 120.500 0.087 0.000 2.073 252 R HA -0.105 4.236 4.340 0.002 0.000 0.234 252 R C 2.554 178.934 176.300 0.133 0.000 1.134 252 R CA 1.314 57.475 56.100 0.102 0.000 0.952 252 R CB -0.185 30.150 30.300 0.058 0.000 0.850 252 R HN 0.251 nan 8.270 nan 0.000 0.433 253 L N 0.226 121.522 121.223 0.123 0.000 2.083 253 L HA -0.196 4.146 4.340 0.002 0.000 0.209 253 L C 2.323 179.309 176.870 0.192 0.000 1.083 253 L CA 1.191 56.145 54.840 0.191 0.000 0.752 253 L CB -0.304 41.898 42.059 0.239 0.000 0.899 253 L HN 0.270 nan 8.230 nan 0.000 0.433 254 I N -0.654 120.032 120.570 0.193 0.000 2.252 254 I HA -0.317 3.854 4.170 0.002 0.000 0.245 254 I C 2.650 178.826 176.117 0.098 0.000 1.102 254 I CA 1.175 62.553 61.300 0.130 0.000 1.385 254 I CB -0.203 37.873 38.000 0.127 0.000 1.064 254 I HN 0.314 nan 8.210 nan 0.000 0.414 255 Q N 1.123 120.986 119.800 0.104 0.000 2.197 255 Q HA -0.195 4.146 4.340 0.002 0.000 0.207 255 Q C 1.804 177.856 176.000 0.086 0.000 0.984 255 Q CA 1.674 57.531 55.803 0.089 0.000 0.869 255 Q CB -0.061 28.733 28.738 0.094 0.000 0.906 255 Q HN 0.764 nan 8.270 nan 0.000 0.426 256 I N -3.218 117.414 120.570 0.105 0.000 3.914 256 I HA 0.227 4.398 4.170 0.002 0.000 0.333 256 I C -0.685 175.482 176.117 0.083 0.000 1.449 256 I CA -0.398 60.958 61.300 0.093 0.000 1.135 256 I CB 0.099 38.166 38.000 0.112 0.000 1.073 256 I HN 0.044 nan 8.210 nan 0.000 0.401 257 Q N 1.350 121.197 119.800 0.078 0.000 2.437 257 Q HA -0.245 4.096 4.340 0.002 0.000 0.354 257 Q C 1.260 177.303 176.000 0.070 0.000 1.402 257 Q CA 0.431 56.271 55.803 0.061 0.000 1.020 257 Q CB -0.847 27.917 28.738 0.043 0.000 1.220 257 Q HN 0.823 nan 8.270 nan 0.000 0.368 258 A N -0.717 122.164 122.820 0.102 0.000 1.975 258 A HA 0.151 4.472 4.320 0.002 0.000 0.215 258 A C 0.912 178.554 177.584 0.098 0.000 1.170 258 A CA 1.257 53.366 52.037 0.121 0.000 0.656 258 A CB 0.302 19.414 19.000 0.187 0.000 0.821 258 A HN 0.953 nan 8.150 nan 0.000 0.449 259 C N -3.792 115.552 119.300 0.072 0.000 3.288 259 C HA 0.638 5.099 4.460 0.002 0.000 0.318 259 C C 0.207 175.178 174.990 -0.031 0.000 1.356 259 C CA -0.513 58.530 59.018 0.041 0.000 1.359 259 C CB 0.882 28.672 27.740 0.083 0.000 1.688 259 C HN 0.347 nan 8.230 nan 0.000 0.467 260 D N 0.897 121.273 120.400 -0.039 0.000 2.240 260 D HA 0.098 4.739 4.640 0.002 0.000 0.206 260 D C 0.776 176.992 176.300 -0.140 0.000 0.963 260 D CA 1.453 55.414 54.000 -0.064 0.000 0.863 260 D CB 0.466 41.258 40.800 -0.015 0.000 0.973 260 D HN 0.869 nan 8.370 nan 0.000 0.501 261 S N -0.523 115.077 115.700 -0.167 0.000 2.596 261 S HA 0.558 5.029 4.470 0.002 0.000 0.270 261 S C -1.006 173.513 174.600 -0.135 0.000 1.155 261 S CA -0.952 57.114 58.200 -0.224 0.000 0.827 261 S CB 1.619 64.740 63.200 -0.131 0.000 1.130 261 S HN -0.160 nan 8.310 nan 0.000 0.467 262 F N 1.685 121.599 119.950 -0.061 0.000 2.432 262 F HA 0.588 5.116 4.527 0.002 0.000 0.329 262 F C 0.594 176.342 175.800 -0.088 0.000 1.076 262 F CA -1.550 56.411 58.000 -0.065 0.000 1.018 262 F CB 1.189 40.165 39.000 -0.041 0.000 1.201 262 F HN 0.670 nan 8.300 nan 0.000 0.489 263 N N 2.798 121.571 118.700 0.122 0.000 2.501 263 N HA 0.233 4.974 4.740 0.002 0.000 0.245 263 N C -1.531 173.984 175.510 0.009 0.000 0.974 263 N CA -0.415 52.648 53.050 0.021 0.000 0.941 263 N CB 0.728 39.187 38.487 -0.046 0.000 1.122 263 N HN 0.556 nan 8.380 nan 0.000 0.507 264 L N 3.649 124.895 121.223 0.037 0.000 2.290 264 L HA 0.454 4.795 4.340 0.002 0.000 0.284 264 L C -0.524 176.368 176.870 0.036 0.000 1.078 264 L CA 0.134 54.989 54.840 0.026 0.000 0.815 264 L CB 0.297 42.389 42.059 0.056 0.000 1.162 264 L HN 0.359 nan 8.230 nan 0.000 0.435 265 K N 5.586 126.000 120.400 0.024 0.000 2.443 265 K HA 0.332 4.653 4.320 0.002 0.000 0.252 265 K C 0.569 177.215 176.600 0.077 0.000 0.933 265 K CA -0.723 55.592 56.287 0.047 0.000 0.792 265 K CB 2.159 34.677 32.500 0.030 0.000 1.185 265 K HN 0.595 nan 8.250 nan 0.000 0.425 266 L N 0.848 122.109 121.223 0.062 0.000 2.079 266 L HA -0.238 4.103 4.340 0.002 0.000 0.210 266 L C 2.206 179.135 176.870 0.099 0.000 1.081 266 L CA 1.649 56.524 54.840 0.058 0.000 0.752 266 L CB -0.601 41.471 42.059 0.023 0.000 0.896 266 L HN 0.727 nan 8.230 nan 0.000 0.433 267 S N -0.230 115.570 115.700 0.166 0.000 2.399 267 S HA -0.183 4.288 4.470 0.002 0.000 0.231 267 S C 1.869 176.606 174.600 0.228 0.000 1.022 267 S CA 0.907 59.228 58.200 0.202 0.000 0.983 267 S CB -0.262 63.120 63.200 0.303 0.000 0.803 267 S HN 0.429 nan 8.310 nan 0.000 0.480 268 K N 1.657 122.198 120.400 0.234 0.000 2.103 268 K HA 0.036 4.357 4.320 0.002 0.000 0.204 268 K C 2.178 178.822 176.600 0.072 0.000 1.052 268 K CA 1.339 57.714 56.287 0.147 0.000 0.945 268 K CB -0.223 32.337 32.500 0.100 0.000 0.722 268 K HN 0.598 nan 8.250 nan 0.000 0.443 269 S N -0.029 115.706 115.700 0.058 0.000 2.631 269 S HA 0.307 4.778 4.470 0.002 0.000 0.217 269 S C 0.906 175.532 174.600 0.044 0.000 0.958 269 S CA 0.200 58.418 58.200 0.030 0.000 0.920 269 S CB 0.396 63.602 63.200 0.009 0.000 0.776 269 S HN 0.284 nan 8.310 nan 0.000 0.517 270 A N -0.490 122.366 122.820 0.059 0.000 2.905 270 A HA 0.255 4.576 4.320 0.002 0.000 0.260 270 A C 1.174 178.808 177.584 0.083 0.000 1.398 270 A CA 0.703 52.776 52.037 0.061 0.000 0.840 270 A CB -1.865 17.160 19.000 0.041 0.000 1.059 270 A HN 2.280 nan 8.150 nan 0.000 0.647 271 G N -2.585 106.264 108.800 0.083 0.000 2.315 271 G HA2 0.292 4.253 3.960 0.002 0.000 0.296 271 G HA3 0.292 4.253 3.960 0.002 0.000 0.296 271 G C 0.360 175.301 174.900 0.068 0.000 1.289 271 G CA -0.205 44.956 45.100 0.102 0.000 0.996 271 G HN 0.810 nan 8.290 nan 0.000 0.487 272 I N 0.662 121.266 120.570 0.056 0.000 2.277 272 I HA -0.060 4.111 4.170 0.002 0.000 0.243 272 I C 3.075 179.187 176.117 -0.008 0.000 1.094 272 I CA 1.937 63.183 61.300 -0.090 0.000 1.393 272 I CB -0.570 37.134 38.000 -0.493 0.000 1.078 272 I HN 0.672 nan 8.210 nan 0.000 0.417 273 T N 0.654 115.318 114.554 0.183 0.000 2.620 273 T HA -0.307 4.044 4.350 0.002 0.000 0.267 273 T C 1.680 176.428 174.700 0.078 0.000 1.044 273 T CA 2.415 64.635 62.100 0.200 0.000 1.161 273 T CB -0.538 68.459 68.868 0.216 0.000 0.862 273 T HN 0.292 nan 8.240 nan 0.000 0.438 274 N N 0.578 119.310 118.700 0.054 0.000 2.376 274 N HA 0.158 4.899 4.740 0.002 0.000 0.177 274 N C 1.878 177.379 175.510 -0.014 0.000 1.024 274 N CA 0.823 53.877 53.050 0.007 0.000 0.893 274 N CB -0.335 38.155 38.487 0.005 0.000 0.980 274 N HN 0.375 nan 8.380 nan 0.000 0.439 275 A N 0.636 123.455 122.820 -0.002 0.000 1.940 275 A HA -0.115 4.206 4.320 0.002 0.000 0.219 275 A C 2.105 179.683 177.584 -0.011 0.000 1.176 275 A CA 1.016 53.048 52.037 -0.009 0.000 0.631 275 A CB -0.795 18.203 19.000 -0.003 0.000 0.814 275 A HN 0.349 nan 8.150 nan 0.000 0.446 276 L N -0.401 120.814 121.223 -0.013 0.000 2.042 276 L HA -0.239 4.102 4.340 0.002 0.000 0.210 276 L C 2.416 179.278 176.870 -0.013 0.000 1.076 276 L CA 1.399 56.233 54.840 -0.010 0.000 0.749 276 L CB -0.779 41.276 42.059 -0.007 0.000 0.893 276 L HN 0.392 nan 8.230 nan 0.000 0.432 277 N N 0.485 119.169 118.700 -0.026 0.000 2.069 277 N HA -0.171 4.570 4.740 0.002 0.000 0.191 277 N C 1.902 177.388 175.510 -0.041 0.000 1.031 277 N CA 1.465 54.487 53.050 -0.048 0.000 0.852 277 N CB -0.262 38.173 38.487 -0.088 0.000 1.018 277 N HN 0.326 nan 8.380 nan 0.000 0.423 278 I N 0.952 121.496 120.570 -0.043 0.000 2.208 278 I HA -0.253 3.918 4.170 0.002 0.000 0.245 278 I C 2.056 178.205 176.117 0.055 0.000 1.097 278 I CA 0.909 62.196 61.300 -0.022 0.000 1.363 278 I CB -0.268 37.690 38.000 -0.069 0.000 1.051 278 I HN 0.056 nan 8.210 nan 0.000 0.413 279 I N 0.553 121.145 120.570 0.038 0.000 2.163 279 I HA -0.337 3.834 4.170 0.002 0.000 0.243 279 I C 2.789 178.921 176.117 0.024 0.000 1.085 279 I CA 1.477 62.804 61.300 0.045 0.000 1.347 279 I CB -0.374 37.643 38.000 0.028 0.000 1.044 279 I HN 0.189 nan 8.210 nan 0.000 0.408 280 R N 1.448 121.950 120.500 0.004 0.000 2.083 280 R HA -0.179 4.162 4.340 0.002 0.000 0.237 280 R C 2.163 178.454 176.300 -0.015 0.000 1.137 280 R CA 1.730 57.822 56.100 -0.013 0.000 0.951 280 R CB -0.592 29.696 30.300 -0.020 0.000 0.851 280 R HN 0.295 nan 8.270 nan 0.000 0.434 281 L N -0.037 121.192 121.223 0.009 0.000 2.046 281 L HA -0.112 4.229 4.340 0.002 0.000 0.208 281 L C 2.659 179.548 176.870 0.032 0.000 1.077 281 L CA 1.388 56.245 54.840 0.028 0.000 0.747 281 L CB -0.726 41.373 42.059 0.068 0.000 0.896 281 L HN 0.405 nan 8.230 nan 0.000 0.432 282 A N -0.237 122.628 122.820 0.075 0.000 1.933 282 A HA -0.220 4.101 4.320 0.002 0.000 0.218 282 A C 2.152 179.684 177.584 -0.087 0.000 1.175 282 A CA 1.635 53.671 52.037 -0.002 0.000 0.628 282 A CB -0.393 18.645 19.000 0.062 0.000 0.814 282 A HN 0.452 nan 8.150 nan 0.000 0.444 283 E N -0.406 119.746 120.200 -0.080 0.000 2.017 283 E HA -0.236 4.116 4.350 0.002 0.000 0.193 283 E C 2.210 178.642 176.600 -0.279 0.000 0.997 283 E CA 1.490 57.805 56.400 -0.142 0.000 0.804 283 E CB -0.229 29.417 29.700 -0.091 0.000 0.757 283 E HN 0.722 nan 8.360 nan 0.000 0.448 284 Q N -0.513 119.166 119.800 -0.201 0.000 2.368 284 Q HA -0.093 4.248 4.340 0.002 0.000 0.210 284 Q C 1.174 177.012 176.000 -0.271 0.000 0.982 284 Q CA 1.059 56.727 55.803 -0.224 0.000 0.884 284 Q CB 0.133 28.812 28.738 -0.098 0.000 0.933 284 Q HN 0.161 nan 8.270 nan 0.000 0.460 285 A N -0.514 122.172 122.820 -0.223 0.000 2.535 285 A HA 0.087 4.408 4.320 0.002 0.000 0.273 285 A C -0.644 176.907 177.584 -0.054 0.000 1.267 285 A CA -0.463 51.511 52.037 -0.105 0.000 0.940 285 A CB -0.038 18.928 19.000 -0.056 0.000 1.101 285 A HN 0.385 nan 8.150 nan 0.000 0.521 286 H N -0.994 118.048 119.070 -0.047 0.000 2.527 286 H HA -0.170 4.388 4.556 0.002 0.000 0.321 286 H C -0.177 175.105 175.328 -0.077 0.000 1.092 286 H CA 1.274 57.291 56.048 -0.051 0.000 1.118 286 H CB -1.333 28.407 29.762 -0.036 0.000 1.536 286 H HN 0.574 nan 8.280 nan 0.000 0.407 287 M N 2.187 121.748 119.600 -0.065 0.000 2.167 287 M HA 0.259 4.740 4.480 0.002 0.000 0.333 287 M C -2.086 174.143 176.300 -0.117 0.000 1.030 287 M CA -1.579 53.638 55.300 -0.138 0.000 0.963 287 M CB 2.068 34.472 32.600 -0.326 0.000 1.589 287 M HN -0.105 nan 8.290 nan 0.000 0.431 288 P HA 0.097 nan 4.420 nan 0.000 0.268 288 P C -1.098 176.185 177.300 -0.029 0.000 1.205 288 P CA -0.169 62.904 63.100 -0.044 0.000 0.771 288 P CB 0.731 32.462 31.700 0.052 0.000 0.858 289 V N 3.785 123.680 119.914 -0.032 0.000 2.604 289 V HA 0.313 4.435 4.120 0.002 0.000 0.305 289 V C 0.265 176.359 176.094 0.001 0.000 1.043 289 V CA -0.553 61.759 62.300 0.020 0.000 0.888 289 V CB 1.634 33.480 31.823 0.038 0.000 0.995 289 V HN 0.554 nan 8.190 nan 0.000 0.429 290 Q N 3.246 123.073 119.800 0.044 0.000 2.290 290 Q HA 0.601 4.942 4.340 0.002 0.000 0.259 290 Q C -1.431 174.566 176.000 -0.005 0.000 0.941 290 Q CA -0.473 55.329 55.803 -0.002 0.000 0.912 290 Q CB 1.963 30.709 28.738 0.014 0.000 1.244 290 Q HN 0.590 nan 8.270 nan 0.000 0.441 291 V N 4.040 123.943 119.914 -0.019 0.000 2.432 291 V HA 0.638 4.759 4.120 0.002 0.000 0.275 291 V C 0.627 176.893 176.094 0.286 0.000 1.043 291 V CA 0.185 62.590 62.300 0.174 0.000 0.925 291 V CB 0.935 32.971 31.823 0.356 0.000 0.985 291 V HN 0.945 nan 8.190 nan 0.000 0.466 292 G N 2.533 111.502 108.800 0.282 0.000 3.247 292 G HA2 0.921 4.882 3.960 0.002 0.000 0.226 292 G HA3 0.921 4.882 3.960 0.002 0.000 0.226 292 G C -0.257 174.791 174.900 0.247 0.000 1.220 292 G CA -0.165 45.122 45.100 0.312 0.000 0.875 292 G HN 1.173 nan 8.290 nan 0.000 0.606 293 G N -2.267 106.557 108.800 0.040 0.000 2.348 293 G HA2 0.493 4.454 3.960 0.002 0.000 0.296 293 G HA3 0.493 4.454 3.960 0.002 0.000 0.296 293 G C -1.040 173.619 174.900 -0.401 0.000 1.258 293 G CA -0.415 44.565 45.100 -0.199 0.000 0.868 293 G HN 0.424 nan 8.290 nan 0.000 0.488 294 F N -1.435 118.525 119.950 0.017 0.000 2.186 294 F HA 0.593 5.121 4.527 0.002 0.000 0.195 294 F C 1.331 177.247 175.800 0.194 0.000 1.284 294 F CA -0.347 57.680 58.000 0.046 0.000 1.259 294 F CB -0.022 39.027 39.000 0.082 0.000 1.795 294 F HN 0.183 nan 8.300 nan 0.000 0.270 295 L N 0.851 122.376 121.223 0.505 0.000 3.017 295 L HA 0.300 4.641 4.340 0.002 0.000 0.255 295 L C -0.540 176.607 176.870 0.462 0.000 1.247 295 L CA -0.152 54.935 54.840 0.412 0.000 1.038 295 L CB -1.284 40.961 42.059 0.310 0.000 1.380 295 L HN 0.156 nan 8.230 nan 0.000 0.548 296 E N -0.253 120.154 120.200 0.345 0.000 2.467 296 E HA 0.107 4.458 4.350 0.002 0.000 0.264 296 E C 0.954 177.787 176.600 0.388 0.000 1.020 296 E CA 0.328 56.873 56.400 0.243 0.000 0.945 296 E CB 0.427 30.049 29.700 -0.131 0.000 0.942 296 E HN 0.359 nan 8.360 nan 0.000 0.449 297 S N 2.279 118.165 115.700 0.311 0.000 2.625 297 S HA 0.132 4.603 4.470 0.002 0.000 0.258 297 S C 1.000 175.628 174.600 0.047 0.000 1.256 297 S CA -0.433 57.794 58.200 0.046 0.000 0.983 297 S CB 0.680 63.992 63.200 0.187 0.000 1.032 297 S HN 0.539 nan 8.310 nan 0.000 0.572 298 R N -0.552 119.893 120.500 -0.091 0.000 2.241 298 R HA -0.018 4.324 4.340 0.002 0.000 0.224 298 R C 2.082 178.366 176.300 -0.028 0.000 1.101 298 R CA 1.017 57.112 56.100 -0.008 0.000 0.995 298 R CB -0.772 29.505 30.300 -0.039 0.000 0.870 298 R HN 0.676 nan 8.270 nan 0.000 0.463 299 L N -0.320 120.852 121.223 -0.086 0.000 2.044 299 L HA -0.003 4.338 4.340 0.002 0.000 0.205 299 L C 2.236 179.077 176.870 -0.047 0.000 1.075 299 L CA 1.663 56.420 54.840 -0.139 0.000 0.747 299 L CB -0.553 41.324 42.059 -0.304 0.000 0.903 299 L HN 0.154 nan 8.230 nan 0.000 0.435 300 G N -0.571 108.221 108.800 -0.014 0.000 2.446 300 G HA2 -0.302 3.659 3.960 0.002 0.000 0.217 300 G HA3 -0.302 3.659 3.960 0.002 0.000 0.217 300 G C 1.283 176.060 174.900 -0.205 0.000 1.168 300 G CA 0.897 45.941 45.100 -0.092 0.000 0.771 300 G HN 0.389 nan 8.290 nan 0.000 0.551 301 F N 1.244 121.102 119.950 -0.154 0.000 2.502 301 F HA 0.069 4.597 4.527 0.001 0.000 0.298 301 F C 2.934 178.497 175.800 -0.396 0.000 1.111 301 F CA 1.247 59.034 58.000 -0.356 0.000 1.445 301 F CB -0.264 38.515 39.000 -0.369 0.000 1.081 301 F HN 0.024 nan 8.300 nan 0.000 0.558 302 T N -0.412 114.106 114.554 -0.059 0.000 2.821 302 T HA -0.163 4.188 4.350 0.002 0.000 0.267 302 T C 2.323 177.064 174.700 0.068 0.000 1.046 302 T CA 1.217 63.292 62.100 -0.043 0.000 1.139 302 T CB -0.417 68.449 68.868 -0.002 0.000 0.871 302 T HN 0.294 nan 8.240 nan 0.000 0.454 303 A N 1.381 124.222 122.820 0.036 0.000 1.898 303 A HA 0.222 4.543 4.320 0.002 0.000 0.216 303 A C 2.641 180.246 177.584 0.034 0.000 1.181 303 A CA 1.684 53.761 52.037 0.067 0.000 0.620 303 A CB -1.069 17.933 19.000 0.004 0.000 0.819 303 A HN 0.487 nan 8.150 nan 0.000 0.442 304 A N 0.003 122.769 122.820 -0.091 0.000 1.902 304 A HA 0.125 4.446 4.320 0.002 0.000 0.217 304 A C 2.508 180.110 177.584 0.030 0.000 1.181 304 A CA 2.194 54.186 52.037 -0.075 0.000 0.623 304 A CB -1.054 17.798 19.000 -0.248 0.000 0.818 304 A HN 1.077 nan 8.150 nan 0.000 0.443 305 A N -1.284 121.462 122.820 -0.123 0.000 1.933 305 A HA -0.201 4.120 4.320 0.002 0.000 0.218 305 A C 2.060 179.660 177.584 0.027 0.000 1.175 305 A CA 1.596 53.649 52.037 0.026 0.000 0.628 305 A CB -0.937 17.987 19.000 -0.126 0.000 0.814 305 A HN 0.680 nan 8.150 nan 0.000 0.444 306 H N -0.765 118.337 119.070 0.053 0.000 2.321 306 H HA -0.097 4.459 4.556 0.001 0.000 0.300 306 H C 2.312 177.712 175.328 0.119 0.000 1.087 306 H CA 1.912 58.031 56.048 0.117 0.000 1.319 306 H CB -0.363 29.474 29.762 0.124 0.000 1.379 306 H HN 0.296 nan 8.280 nan 0.000 0.501 307 V N 1.166 121.207 119.914 0.212 0.000 2.427 307 V HA -0.214 3.907 4.120 0.002 0.000 0.248 307 V C 2.782 178.969 176.094 0.156 0.000 1.051 307 V CA 1.295 63.678 62.300 0.138 0.000 1.048 307 V CB -0.952 30.919 31.823 0.081 0.000 0.666 307 V HN 0.454 nan 8.190 nan 0.000 0.456 308 A N -0.369 122.579 122.820 0.213 0.000 2.024 308 A HA -0.146 4.175 4.320 0.002 0.000 0.220 308 A C 2.014 179.708 177.584 0.185 0.000 1.164 308 A CA 1.533 53.730 52.037 0.267 0.000 0.643 308 A CB -0.484 18.790 19.000 0.455 0.000 0.806 308 A HN 0.553 nan 8.150 nan 0.000 0.451 309 L N -0.713 120.580 121.223 0.117 0.000 2.612 309 L HA 0.057 4.398 4.340 0.002 0.000 0.230 309 L C 1.762 178.686 176.870 0.090 0.000 1.140 309 L CA -0.157 54.717 54.840 0.056 0.000 0.896 309 L CB 0.174 42.199 42.059 -0.058 0.000 1.065 309 L HN 0.205 nan 8.230 nan 0.000 0.447 310 V N -1.498 118.477 119.914 0.102 0.000 2.951 310 V HA -0.004 4.118 4.120 0.002 0.000 0.255 310 V C 0.938 177.064 176.094 0.054 0.000 1.088 310 V CA 0.835 63.185 62.300 0.084 0.000 1.109 310 V CB 0.526 32.391 31.823 0.069 0.000 0.724 310 V HN 0.453 nan 8.190 nan 0.000 0.471 311 S N -1.623 114.105 115.700 0.048 0.000 2.537 311 S HA 0.383 4.854 4.470 0.002 0.000 0.270 311 S C 0.043 174.653 174.600 0.018 0.000 1.142 311 S CA -0.678 57.537 58.200 0.026 0.000 0.870 311 S CB 1.920 65.129 63.200 0.016 0.000 1.112 311 S HN 0.081 nan 8.310 nan 0.000 0.466 312 K N 1.546 121.949 120.400 0.005 0.000 2.432 312 K HA 0.096 4.418 4.320 0.002 0.000 0.196 312 K C 1.761 178.343 176.600 -0.030 0.000 1.038 312 K CA 1.196 57.480 56.287 -0.006 0.000 0.986 312 K CB -0.243 32.255 32.500 -0.004 0.000 0.782 312 K HN 0.634 nan 8.250 nan 0.000 0.485 313 T N -0.029 114.507 114.554 -0.031 0.000 2.995 313 T HA 0.090 4.441 4.350 0.002 0.000 0.269 313 T C 0.434 175.084 174.700 -0.084 0.000 1.091 313 T CA 0.279 62.348 62.100 -0.051 0.000 1.128 313 T CB -0.059 68.784 68.868 -0.042 0.000 0.891 313 T HN 0.047 nan 8.240 nan 0.000 0.492 314 I N 1.646 122.176 120.570 -0.067 0.000 2.441 314 I HA 0.169 4.340 4.170 0.002 0.000 0.287 314 I C 1.141 177.126 176.117 -0.220 0.000 1.049 314 I CA -0.456 60.773 61.300 -0.118 0.000 1.381 314 I CB 0.985 38.971 38.000 -0.023 0.000 1.409 314 I HN 0.395 nan 8.210 nan 0.000 0.523 315 C N 3.162 122.174 119.300 -0.479 0.000 4.150 315 C HA 0.343 4.805 4.460 0.002 0.000 0.330 315 C C -0.357 174.070 174.990 -0.937 0.000 1.905 315 C CA -0.606 58.048 59.018 -0.606 0.000 1.724 315 C CB -1.212 26.189 27.740 -0.566 0.000 3.096 315 C HN 0.566 nan 8.230 nan 0.000 0.601 316 Y N 0.345 120.192 120.300 -0.756 0.000 2.485 316 Y HA 0.736 5.287 4.550 0.002 0.000 0.345 316 Y C -0.607 174.679 175.900 -1.024 0.000 0.998 316 Y CA -1.120 56.603 58.100 -0.628 0.000 1.059 316 Y CB 1.056 39.404 38.460 -0.186 0.000 1.234 316 Y HN 0.195 nan 8.280 nan 0.000 0.461 317 Y N 0.279 120.540 120.300 -0.065 0.000 2.396 317 Y HA 0.362 4.913 4.550 0.003 0.000 0.332 317 Y C -0.989 174.679 175.900 -0.387 0.000 1.034 317 Y CA -1.382 56.442 58.100 -0.460 0.000 1.057 317 Y CB 1.930 39.948 38.460 -0.736 0.000 1.220 317 Y HN 0.489 nan 8.280 nan 0.000 0.440 318 D N 2.827 123.087 120.400 -0.234 0.000 2.460 318 D HA 0.347 4.988 4.640 0.002 0.000 0.268 318 D C -1.286 175.142 176.300 0.213 0.000 1.153 318 D CA -0.241 53.746 54.000 -0.023 0.000 0.929 318 D CB 0.091 40.913 40.800 0.037 0.000 1.015 318 D HN 0.293 nan 8.370 nan 0.000 0.502 319 F N 1.873 121.770 119.950 -0.089 0.000 2.831 319 F HA 0.204 4.732 4.527 0.002 0.000 0.355 319 F C 1.048 176.518 175.800 -0.550 0.000 1.341 319 F CA -0.920 56.799 58.000 -0.468 0.000 1.201 319 F CB 0.352 39.221 39.000 -0.217 0.000 1.058 319 F HN 0.288 nan 8.300 nan 0.000 0.514 320 D N -1.936 118.270 120.400 -0.324 0.000 2.324 320 D HA -0.089 4.553 4.640 0.002 0.000 0.212 320 D C 1.673 177.693 176.300 -0.467 0.000 0.984 320 D CA 1.061 54.841 54.000 -0.367 0.000 0.885 320 D CB -0.806 39.635 40.800 -0.598 0.000 0.996 320 D HN 0.254 nan 8.370 nan 0.000 0.505 321 T N -0.521 113.777 114.554 -0.426 0.000 2.803 321 T HA -0.092 4.260 4.350 0.002 0.000 0.269 321 T C -0.795 173.796 174.700 -0.182 0.000 1.052 321 T CA 0.983 62.929 62.100 -0.256 0.000 1.136 321 T CB -1.561 67.245 68.868 -0.102 0.000 0.864 321 T HN 0.099 nan 8.240 nan 0.000 0.467 322 P HA 0.038 nan 4.420 nan 0.000 0.219 322 P C 1.425 178.426 177.300 -0.499 0.000 1.146 322 P CA 0.760 63.460 63.100 -0.666 0.000 0.808 322 P CB -0.360 31.050 31.700 -0.483 0.000 0.779 323 L N -2.191 118.815 121.223 -0.362 0.000 2.549 323 L HA -0.026 4.316 4.340 0.002 0.000 0.229 323 L C 2.018 178.901 176.870 0.022 0.000 1.158 323 L CA 0.991 55.716 54.840 -0.192 0.000 0.842 323 L CB -0.759 41.248 42.059 -0.087 0.000 0.952 323 L HN 0.055 nan 8.230 nan 0.000 0.452 324 M N -1.572 118.076 119.600 0.080 0.000 2.428 324 M HA 0.123 4.604 4.480 0.002 0.000 0.239 324 M C -0.158 176.308 176.300 0.277 0.000 1.121 324 M CA -0.004 55.404 55.300 0.180 0.000 1.019 324 M CB 0.306 32.989 32.600 0.138 0.000 1.485 324 M HN -0.082 nan 8.290 nan 0.000 0.484 325 F N 1.518 121.454 119.950 -0.024 0.000 2.471 325 F HA 0.055 4.583 4.527 0.002 0.000 0.353 325 F C 1.605 177.398 175.800 -0.012 0.000 1.113 325 F CA -0.260 57.731 58.000 -0.014 0.000 1.262 325 F CB 0.263 39.254 39.000 -0.015 0.000 1.146 325 F HN 0.077 nan 8.300 nan 0.000 0.578 326 E N 1.168 121.439 120.200 0.117 0.000 2.204 326 E HA 0.077 4.428 4.350 0.002 0.000 0.194 326 E C -0.063 176.591 176.600 0.089 0.000 0.989 326 E CA 0.889 57.332 56.400 0.072 0.000 0.824 326 E CB 0.211 29.925 29.700 0.024 0.000 0.756 326 E HN 0.532 nan 8.360 nan 0.000 0.477 327 A N 0.973 123.872 122.820 0.131 0.000 2.488 327 A HA 0.259 4.580 4.320 0.002 0.000 0.298 327 A C -1.670 175.992 177.584 0.130 0.000 1.044 327 A CA -0.790 51.306 52.037 0.099 0.000 0.693 327 A CB 1.558 20.599 19.000 0.069 0.000 1.272 327 A HN -0.036 nan 8.150 nan 0.000 0.402 328 D N 3.368 123.792 120.400 0.040 0.000 2.359 328 D HA 0.482 5.123 4.640 0.002 0.000 0.230 328 D C -1.543 174.702 176.300 -0.092 0.000 1.118 328 D CA -1.569 52.419 54.000 -0.020 0.000 0.844 328 D CB 1.345 42.104 40.800 -0.068 0.000 1.059 328 D HN 0.241 nan 8.370 nan 0.000 0.493 329 P HA 0.109 nan 4.420 nan 0.000 0.262 329 P C -0.193 176.983 177.300 -0.207 0.000 1.304 329 P CA -0.177 62.686 63.100 -0.395 0.000 0.859 329 P CB 0.503 31.567 31.700 -1.060 0.000 1.310 330 V N 1.366 121.173 119.914 -0.177 0.000 2.567 330 V HA 0.301 4.422 4.120 0.002 0.000 0.289 330 V C 0.683 176.646 176.094 -0.218 0.000 1.049 330 V CA -0.616 61.519 62.300 -0.276 0.000 0.969 330 V CB 1.629 33.281 31.823 -0.284 0.000 0.995 330 V HN 0.018 nan 8.190 nan 0.000 0.471 331 R N 2.716 123.056 120.500 -0.267 0.000 2.338 331 R HA 0.613 4.954 4.340 0.002 0.000 0.317 331 R C 0.600 176.786 176.300 -0.190 0.000 0.968 331 R CA 0.748 56.740 56.100 -0.180 0.000 0.849 331 R CB 1.062 31.274 30.300 -0.146 0.000 1.128 331 R HN 1.077 nan 8.270 nan 0.000 0.448 332 G N 2.605 111.331 108.800 -0.124 0.000 2.509 332 G HA2 0.038 4.000 3.960 0.002 0.000 0.259 332 G HA3 0.038 4.000 3.960 0.002 0.000 0.259 332 G C 0.347 175.185 174.900 -0.103 0.000 1.169 332 G CA -0.356 44.684 45.100 -0.100 0.000 0.953 332 G HN 1.524 nan 8.290 nan 0.000 0.563 333 G N -1.085 107.661 108.800 -0.089 0.000 2.796 333 G HA2 0.258 4.219 3.960 0.002 0.000 0.226 333 G HA3 0.258 4.219 3.960 0.002 0.000 0.226 333 G C 0.523 175.379 174.900 -0.074 0.000 1.381 333 G CA 0.673 45.725 45.100 -0.080 0.000 0.867 333 G HN 2.442 nan 8.290 nan 0.000 0.552 334 I N -1.731 118.781 120.570 -0.097 0.000 2.752 334 I HA 0.538 4.709 4.170 0.002 0.000 0.287 334 I C 0.902 176.950 176.117 -0.116 0.000 1.188 334 I CA -0.518 60.692 61.300 -0.150 0.000 1.427 334 I CB 0.954 38.815 38.000 -0.232 0.000 1.365 334 I HN 1.143 nan 8.210 nan 0.000 0.585 335 V N 6.563 126.399 119.914 -0.130 0.000 2.513 335 V HA 0.451 4.572 4.120 0.002 0.000 0.299 335 V C -0.937 175.100 176.094 -0.095 0.000 1.035 335 V CA -0.565 61.711 62.300 -0.041 0.000 0.889 335 V CB 1.366 33.178 31.823 -0.019 0.000 0.988 335 V HN 0.649 nan 8.190 nan 0.000 0.440 336 Y N 5.239 125.517 120.300 -0.036 0.000 2.365 336 Y HA 0.476 5.026 4.550 0.001 0.000 0.340 336 Y C 0.899 176.772 175.900 -0.044 0.000 1.016 336 Y CA -0.008 58.080 58.100 -0.020 0.000 1.196 336 Y CB 0.999 39.470 38.460 0.018 0.000 1.167 336 Y HN 0.697 nan 8.280 nan 0.000 0.509 337 Q N 1.945 121.766 119.800 0.035 0.000 2.364 337 Q HA 0.311 4.652 4.340 0.002 0.000 0.204 337 Q C -0.557 175.411 176.000 -0.055 0.000 1.002 337 Q CA -1.270 54.524 55.803 -0.016 0.000 1.012 337 Q CB 0.927 29.636 28.738 -0.047 0.000 1.188 337 Q HN 0.586 nan 8.270 nan 0.000 0.522 338 Q N 0.193 119.942 119.800 -0.085 0.000 2.454 338 Q HA 0.191 4.532 4.340 0.002 0.000 0.247 338 Q C -0.510 175.397 176.000 -0.156 0.000 1.028 338 Q CA -0.120 55.598 55.803 -0.140 0.000 0.910 338 Q CB 0.566 29.238 28.738 -0.111 0.000 1.276 338 Q HN 0.564 nan 8.270 nan 0.000 0.489 339 R N -0.182 120.179 120.500 -0.231 0.000 3.954 339 R HA -0.210 4.131 4.340 0.002 0.000 0.422 339 R C 0.771 176.980 176.300 -0.152 0.000 1.091 339 R CA 0.466 56.458 56.100 -0.181 0.000 1.168 339 R CB -2.368 27.879 30.300 -0.088 0.000 1.752 339 R HN 1.246 nan 8.270 nan 0.000 0.547 340 G N 0.429 109.094 108.800 -0.226 0.000 2.143 340 G HA2 -0.315 3.646 3.960 0.002 0.000 0.248 340 G HA3 -0.315 3.646 3.960 0.002 0.000 0.248 340 G C 0.257 175.194 174.900 0.062 0.000 0.991 340 G CA 0.367 45.496 45.100 0.049 0.000 0.689 340 G HN 0.390 nan 8.290 nan 0.000 0.522 341 I N 1.259 121.809 120.570 -0.033 0.000 2.529 341 I HA 0.269 4.440 4.170 0.002 0.000 0.284 341 I C 0.731 176.771 176.117 -0.129 0.000 1.082 341 I CA -0.376 60.875 61.300 -0.082 0.000 1.406 341 I CB 0.673 38.621 38.000 -0.086 0.000 1.405 341 I HN -0.054 nan 8.210 nan 0.000 0.548 342 I N 5.860 126.311 120.570 -0.197 0.000 2.441 342 I HA 0.356 4.527 4.170 0.002 0.000 0.295 342 I C 0.010 175.990 176.117 -0.229 0.000 0.994 342 I CA -0.444 60.695 61.300 -0.268 0.000 1.144 342 I CB 1.503 39.335 38.000 -0.280 0.000 1.314 342 I HN 0.603 nan 8.210 nan 0.000 0.445 343 E N 4.313 124.386 120.200 -0.213 0.000 2.166 343 E HA 0.468 4.819 4.350 0.002 0.000 0.275 343 E C -1.153 175.332 176.600 -0.192 0.000 0.941 343 E CA -0.661 55.632 56.400 -0.179 0.000 0.784 343 E CB 2.805 32.429 29.700 -0.127 0.000 1.115 343 E HN 0.267 nan 8.360 nan 0.000 0.399 344 V N 5.163 124.947 119.914 -0.216 0.000 2.481 344 V HA 0.240 4.362 4.120 0.002 0.000 0.286 344 V C -2.121 173.895 176.094 -0.131 0.000 1.042 344 V CA -1.905 60.242 62.300 -0.255 0.000 0.928 344 V CB 1.150 32.727 31.823 -0.410 0.000 0.986 344 V HN 0.619 nan 8.190 nan 0.000 0.462 345 P HA 0.102 nan 4.420 nan 0.000 0.267 345 P C 0.237 177.642 177.300 0.174 0.000 1.200 345 P CA 0.154 63.283 63.100 0.048 0.000 0.772 345 P CB 0.858 32.611 31.700 0.088 0.000 0.855 346 E N -0.170 120.118 120.200 0.146 0.000 2.511 346 E HA 0.025 4.377 4.350 0.002 0.000 0.209 346 E C 0.206 176.869 176.600 0.105 0.000 0.986 346 E CA 0.014 56.525 56.400 0.185 0.000 0.974 346 E CB 0.153 29.934 29.700 0.135 0.000 1.030 346 E HN 0.568 nan 8.360 nan 0.000 0.490 347 T N -1.312 113.289 114.554 0.078 0.000 2.766 347 T HA 0.508 4.859 4.350 0.002 0.000 0.295 347 T C 0.662 175.379 174.700 0.027 0.000 1.024 347 T CA -0.394 61.730 62.100 0.039 0.000 1.018 347 T CB 1.337 70.221 68.868 0.026 0.000 1.002 347 T HN 0.116 nan 8.240 nan 0.000 0.532 348 A N 0.991 123.812 122.820 0.002 0.000 2.483 348 A HA 0.581 4.902 4.320 0.002 0.000 0.238 348 A C 1.359 178.927 177.584 -0.027 0.000 1.070 348 A CA 0.321 52.346 52.037 -0.020 0.000 0.770 348 A CB -1.318 17.672 19.000 -0.017 0.000 1.008 348 A HN 2.358 nan 8.150 nan 0.000 0.497 349 G N -0.194 108.563 108.800 -0.071 0.000 2.593 349 G HA2 -0.174 3.787 3.960 0.002 0.000 0.237 349 G HA3 -0.174 3.787 3.960 0.002 0.000 0.237 349 G C 0.797 175.621 174.900 -0.127 0.000 1.312 349 G CA 0.031 45.075 45.100 -0.093 0.000 0.896 349 G HN 1.378 nan 8.290 nan 0.000 0.574 350 L N 1.070 122.235 121.223 -0.097 0.000 2.079 350 L HA 0.117 4.458 4.340 0.002 0.000 0.210 350 L C 2.501 179.401 176.870 0.050 0.000 1.081 350 L CA 2.633 57.416 54.840 -0.095 0.000 0.752 350 L CB -0.854 41.198 42.059 -0.012 0.000 0.896 350 L HN 2.494 nan 8.230 nan 0.000 0.433 351 G N -0.793 108.027 108.800 0.033 0.000 2.137 351 G HA2 -0.165 3.796 3.960 0.002 0.000 0.237 351 G HA3 -0.165 3.796 3.960 0.002 0.000 0.237 351 G C 0.054 174.946 174.900 -0.012 0.000 1.002 351 G CA 0.312 45.442 45.100 0.051 0.000 0.702 351 G HN 0.847 nan 8.290 nan 0.000 0.515 352 A N -1.655 121.118 122.820 -0.078 0.000 2.587 352 A HA 1.108 5.430 4.320 0.002 0.000 0.293 352 A C 0.337 177.682 177.584 -0.397 0.000 1.087 352 A CA 0.195 52.107 52.037 -0.208 0.000 0.692 352 A CB 1.436 20.311 19.000 -0.208 0.000 1.291 352 A HN 1.995 nan 8.150 nan 0.000 0.407 353 G N -1.055 107.380 108.800 -0.609 0.000 2.731 353 G HA2 0.577 4.538 3.960 0.002 0.000 0.309 353 G HA3 0.577 4.538 3.960 0.002 0.000 0.309 353 G C -1.992 172.324 174.900 -0.973 0.000 1.273 353 G CA -0.427 44.006 45.100 -1.111 0.000 0.798 353 G HN 0.607 nan 8.290 nan 0.000 0.509 354 Y N 0.065 120.052 120.300 -0.522 0.000 2.409 354 Y HA 0.607 5.158 4.550 0.002 0.000 0.339 354 Y C 0.695 176.548 175.900 -0.079 0.000 1.033 354 Y CA -0.596 57.386 58.100 -0.197 0.000 1.094 354 Y CB 2.071 40.508 38.460 -0.039 0.000 1.210 354 Y HN 0.508 nan 8.280 nan 0.000 0.456 355 Q N 2.636 122.495 119.800 0.098 0.000 2.414 355 Q HA -0.005 4.336 4.340 0.002 0.000 0.288 355 Q C -0.480 175.605 176.000 0.143 0.000 1.086 355 Q CA -0.015 55.833 55.803 0.074 0.000 0.943 355 Q CB 0.424 29.190 28.738 0.045 0.000 1.282 355 Q HN 0.572 nan 8.270 nan 0.000 0.438 356 K N 1.831 122.290 120.400 0.097 0.000 2.472 356 K HA 0.017 4.338 4.320 0.002 0.000 0.280 356 K C -0.283 176.388 176.600 0.118 0.000 1.028 356 K CA 0.480 56.826 56.287 0.099 0.000 1.045 356 K CB 0.192 32.732 32.500 0.068 0.000 0.902 356 K HN 0.783 nan 8.250 nan 0.000 0.478 357 D N 0.364 120.830 120.400 0.111 0.000 2.955 357 D HA -0.361 4.281 4.640 0.002 0.000 0.226 357 D C 0.134 176.499 176.300 0.108 0.000 1.178 357 D CA 1.696 55.751 54.000 0.090 0.000 0.808 357 D CB -1.892 38.948 40.800 0.067 0.000 1.099 357 D HN 0.819 nan 8.370 nan 0.000 0.421 358 Y N 0.460 120.780 120.300 0.033 0.000 2.220 358 Y HA 0.130 4.681 4.550 0.001 0.000 0.291 358 Y C 1.970 177.863 175.900 -0.013 0.000 1.129 358 Y CA 1.534 59.647 58.100 0.021 0.000 1.161 358 Y CB -0.330 38.154 38.460 0.041 0.000 0.997 358 Y HN 0.204 nan 8.280 nan 0.000 0.522 359 L N 0.219 121.346 121.223 -0.161 0.000 2.083 359 L HA -0.217 4.124 4.340 0.002 0.000 0.209 359 L C 2.620 179.438 176.870 -0.088 0.000 1.083 359 L CA 1.710 56.362 54.840 -0.313 0.000 0.752 359 L CB -0.846 41.030 42.059 -0.305 0.000 0.899 359 L HN 0.405 nan 8.230 nan 0.000 0.433 360 S N -0.692 115.000 115.700 -0.013 0.000 2.515 360 S HA -0.054 4.418 4.470 0.002 0.000 0.231 360 S C 1.807 176.401 174.600 -0.011 0.000 0.987 360 S CA 0.700 58.923 58.200 0.039 0.000 0.936 360 S CB -0.413 62.815 63.200 0.046 0.000 0.766 360 S HN 0.431 nan 8.310 nan 0.000 0.528 361 G N 0.480 109.228 108.800 -0.087 0.000 2.880 361 G HA2 0.355 4.316 3.960 0.002 0.000 0.209 361 G HA3 0.355 4.316 3.960 0.002 0.000 0.209 361 G C 0.181 175.006 174.900 -0.126 0.000 1.157 361 G CA -0.182 44.860 45.100 -0.098 0.000 0.779 361 G HN 0.352 nan 8.290 nan 0.000 0.539 362 L N 0.480 121.619 121.223 -0.140 0.000 2.399 362 L HA 0.335 4.676 4.340 0.002 0.000 0.266 362 L C 0.507 177.352 176.870 -0.042 0.000 1.114 362 L CA -1.196 53.576 54.840 -0.114 0.000 0.804 362 L CB 1.551 43.542 42.059 -0.114 0.000 1.146 362 L HN 0.181 nan 8.230 nan 0.000 0.451 363 E N 3.665 123.811 120.200 -0.091 0.000 2.351 363 E HA 0.167 4.518 4.350 0.002 0.000 0.266 363 E C -0.710 175.842 176.600 -0.079 0.000 1.031 363 E CA -0.136 56.195 56.400 -0.115 0.000 0.911 363 E CB 0.448 30.018 29.700 -0.217 0.000 0.986 363 E HN 0.550 nan 8.360 nan 0.000 0.446 364 K N 4.580 124.958 120.400 -0.037 0.000 2.482 364 K HA 0.557 4.878 4.320 0.002 0.000 0.257 364 K C -1.363 175.254 176.600 0.029 0.000 0.969 364 K CA -0.918 55.326 56.287 -0.073 0.000 0.842 364 K CB 1.649 33.919 32.500 -0.384 0.000 1.359 364 K HN 0.559 nan 8.250 nan 0.000 0.441 365 I N 0.447 120.994 120.570 -0.038 0.000 2.934 365 I HA 0.481 4.652 4.170 0.002 0.000 0.306 365 I C -1.700 174.303 176.117 -0.189 0.000 1.110 365 I CA -0.869 60.370 61.300 -0.101 0.000 1.019 365 I CB 2.280 40.188 38.000 -0.154 0.000 1.227 365 I HN 0.891 nan 8.210 nan 0.000 0.434 366 C N 7.679 126.896 119.300 -0.137 0.000 2.442 366 C HA 0.554 5.015 4.460 0.002 0.000 0.335 366 C C -0.902 174.036 174.990 -0.087 0.000 1.134 366 C CA -0.662 58.285 59.018 -0.117 0.000 1.344 366 C CB 0.117 27.797 27.740 -0.101 0.000 1.956 366 C HN 0.476 nan 8.230 nan 0.000 0.438 367 I N 6.546 127.074 120.570 -0.069 0.000 2.291 367 I HA 0.385 4.556 4.170 0.002 0.000 0.292 367 I C 0.502 176.601 176.117 -0.029 0.000 1.064 367 I CA 0.536 61.810 61.300 -0.044 0.000 1.269 367 I CB -0.607 37.377 38.000 -0.026 0.000 1.418 367 I HN 0.915 nan 8.210 nan 0.000 0.485 368 N N 0.000 118.680 118.700 -0.033 0.000 1.763 368 N HA 0.000 4.741 4.740 0.002 0.000 0.220 368 N CA 0.000 53.031 53.050 -0.032 0.000 0.885 368 N CB 0.000 38.475 38.487 -0.021 0.000 1.341 368 N HN 0.000 nan 8.380 nan 0.000 0.667