REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3q45_1_H DATA FIRST_RESID 1 DATA SEQUENCE MIITQVELYK SPVKLKEPFK ISLGILTHAN NVIVRIHTAS GHIGYGECSP DATA SEQUENCE FMTIHGESMD TAFIVGQYLA KGLIGTSCLD IVSNSLLMDA IIYGNSCIKS DATA SEQUENCE AFNIALYDLA AQHAGLPLYA FLGGKKDKII QTDYTVSIDE PHKMAADAVQ DATA SEQUENCE IKKNGFEIIK VKVGGSKELD VERIRMIREA AGDSITLRID ANQGWSVETA DATA SEQUENCE IETLTLLEPY NIQHCEEPVS RNLYTALPKI RQACRIPIMA DESCCNSFDA DATA SEQUENCE ERLIQIQACD SFNLKLSKSA GITNALNIIR LAEQAHMPVQ VGGFLESRLG DATA SEQUENCE FTAAAHVALV SKTICYYDFD TPLMFEADPV RGGIVYQQRG IIEVPETAGL DATA SEQUENCE GAGYQKDYLS GLEKICIN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.239 176.300 -0.102 0.000 1.140 1 M CA 0.000 55.211 55.300 -0.148 0.000 0.988 1 M CB 0.000 32.477 32.600 -0.206 0.000 1.302 2 I N 3.698 124.230 120.570 -0.064 0.000 2.692 2 I HA 0.278 4.447 4.170 -0.002 0.000 0.284 2 I C 0.407 176.510 176.117 -0.024 0.000 1.159 2 I CA -0.193 61.083 61.300 -0.040 0.000 1.423 2 I CB 0.549 38.534 38.000 -0.026 0.000 1.380 2 I HN 0.777 nan 8.210 nan 0.000 0.580 3 I N 5.734 126.296 120.570 -0.014 0.000 2.352 3 I HA 0.049 4.218 4.170 -0.002 0.000 0.290 3 I C 1.422 177.551 176.117 0.020 0.000 1.036 3 I CA -0.028 61.279 61.300 0.010 0.000 1.336 3 I CB 1.142 39.152 38.000 0.018 0.000 1.407 3 I HN 0.726 nan 8.210 nan 0.000 0.497 4 T N 1.807 116.383 114.554 0.038 0.000 3.042 4 T HA 0.104 4.453 4.350 -0.002 0.000 0.245 4 T C 0.385 175.097 174.700 0.020 0.000 1.029 4 T CA 0.001 62.116 62.100 0.024 0.000 1.120 4 T CB 0.269 69.150 68.868 0.022 0.000 0.917 4 T HN 0.704 nan 8.240 nan 0.000 0.467 5 Q N -0.148 119.683 119.800 0.052 0.000 2.472 5 Q HA 0.665 5.004 4.340 -0.002 0.000 0.281 5 Q C -1.949 174.121 176.000 0.116 0.000 0.997 5 Q CA -1.247 54.578 55.803 0.038 0.000 0.828 5 Q CB 2.328 31.035 28.738 -0.052 0.000 1.443 5 Q HN 0.215 nan 8.270 nan 0.000 0.390 6 V N 0.185 120.146 119.914 0.079 0.000 2.656 6 V HA 0.643 4.762 4.120 -0.002 0.000 0.307 6 V C -1.442 174.656 176.094 0.007 0.000 1.051 6 V CA -0.209 62.139 62.300 0.080 0.000 0.893 6 V CB 2.013 33.899 31.823 0.104 0.000 0.999 6 V HN 0.939 nan 8.190 nan 0.000 0.426 7 E N 4.857 125.053 120.200 -0.006 0.000 2.179 7 E HA 0.669 5.018 4.350 -0.002 0.000 0.275 7 E C -1.353 175.098 176.600 -0.248 0.000 0.945 7 E CA -0.598 55.707 56.400 -0.157 0.000 0.792 7 E CB 2.260 31.890 29.700 -0.118 0.000 1.125 7 E HN 0.712 nan 8.360 nan 0.000 0.397 8 L N 3.124 124.104 121.223 -0.406 0.000 2.346 8 L HA 0.494 4.833 4.340 -0.002 0.000 0.276 8 L C -1.227 175.491 176.870 -0.253 0.000 1.006 8 L CA -0.686 53.972 54.840 -0.303 0.000 0.817 8 L CB 0.888 42.674 42.059 -0.455 0.000 1.272 8 L HN 0.522 nan 8.230 nan 0.000 0.421 9 Y N 0.969 121.362 120.300 0.155 0.000 2.462 9 Y HA 0.437 4.986 4.550 -0.002 0.000 0.346 9 Y C -0.272 175.728 175.900 0.167 0.000 0.976 9 Y CA -1.051 57.152 58.100 0.173 0.000 1.044 9 Y CB 1.783 40.230 38.460 -0.022 0.000 1.230 9 Y HN 0.333 nan 8.280 nan 0.000 0.455 10 K N 1.655 122.139 120.400 0.141 0.000 2.285 10 K HA 0.322 4.641 4.320 -0.002 0.000 0.286 10 K C -0.256 176.332 176.600 -0.020 0.000 1.072 10 K CA -0.329 55.937 56.287 -0.034 0.000 0.913 10 K CB 1.096 33.419 32.500 -0.294 0.000 1.067 10 K HN 0.522 nan 8.250 nan 0.000 0.479 11 S N 5.125 120.836 115.700 0.018 0.000 2.269 11 S HA 0.307 4.776 4.470 -0.002 0.000 0.194 11 S C -2.571 172.054 174.600 0.042 0.000 1.547 11 S CA -1.537 56.689 58.200 0.043 0.000 1.186 11 S CB 0.380 63.635 63.200 0.091 0.000 1.069 11 S HN 0.332 nan 8.310 nan 0.000 0.473 12 P HA 0.318 nan 4.420 nan 0.000 0.298 12 P C -0.577 176.717 177.300 -0.011 0.000 1.365 12 P CA -0.477 62.598 63.100 -0.041 0.000 0.835 12 P CB 1.420 33.043 31.700 -0.128 0.000 0.948 13 V N 3.855 123.730 119.914 -0.065 0.000 2.555 13 V HA 0.478 4.597 4.120 -0.002 0.000 0.302 13 V C -0.162 175.867 176.094 -0.109 0.000 1.038 13 V CA -1.096 61.132 62.300 -0.120 0.000 0.887 13 V CB 1.835 33.471 31.823 -0.310 0.000 0.991 13 V HN 0.416 nan 8.190 nan 0.000 0.434 14 K N 5.270 125.672 120.400 0.003 0.000 2.185 14 K HA 0.521 4.840 4.320 -0.002 0.000 0.271 14 K C -0.761 175.735 176.600 -0.174 0.000 1.013 14 K CA -0.576 55.652 56.287 -0.099 0.000 0.943 14 K CB 0.911 33.374 32.500 -0.063 0.000 0.998 14 K HN 0.824 nan 8.250 nan 0.000 0.468 15 L N 4.450 125.555 121.223 -0.195 0.000 2.375 15 L HA 0.199 4.538 4.340 -0.002 0.000 0.271 15 L C 1.336 178.190 176.870 -0.028 0.000 1.107 15 L CA -0.500 54.300 54.840 -0.066 0.000 0.806 15 L CB 1.249 43.299 42.059 -0.016 0.000 1.146 15 L HN 0.776 nan 8.230 nan 0.000 0.447 16 K N 0.748 121.169 120.400 0.036 0.000 1.965 16 K HA -0.065 4.254 4.320 -0.002 0.000 0.214 16 K C 0.134 176.756 176.600 0.036 0.000 1.046 16 K CA 1.130 57.441 56.287 0.040 0.000 0.944 16 K CB 0.064 32.605 32.500 0.068 0.000 0.726 16 K HN 0.485 nan 8.250 nan 0.000 0.441 17 E N 1.020 121.260 120.200 0.068 0.000 2.214 17 E HA 0.246 4.595 4.350 -0.002 0.000 0.274 17 E C -2.449 174.204 176.600 0.088 0.000 0.977 17 E CA -2.550 53.893 56.400 0.072 0.000 0.827 17 E CB 0.996 30.753 29.700 0.095 0.000 1.130 17 E HN 0.066 nan 8.360 nan 0.000 0.394 18 P HA 0.036 nan 4.420 nan 0.000 0.268 18 P C -0.524 176.880 177.300 0.172 0.000 1.205 18 P CA -0.007 63.147 63.100 0.091 0.000 0.771 18 P CB 0.213 31.942 31.700 0.048 0.000 0.858 19 F N 3.822 123.798 119.950 0.044 0.000 2.405 19 F HA 0.360 4.886 4.527 -0.002 0.000 0.355 19 F C 0.155 176.003 175.800 0.079 0.000 1.121 19 F CA -0.475 57.565 58.000 0.067 0.000 1.112 19 F CB 0.983 40.042 39.000 0.099 0.000 1.126 19 F HN 0.114 nan 8.300 nan 0.000 0.481 20 K N 8.581 128.697 120.400 -0.473 0.000 2.413 20 K HA 0.570 4.889 4.320 -0.002 0.000 0.257 20 K C -0.875 175.458 176.600 -0.445 0.000 0.946 20 K CA -0.665 55.428 56.287 -0.323 0.000 0.823 20 K CB 2.060 34.469 32.500 -0.151 0.000 1.109 20 K HN 0.701 nan 8.250 nan 0.000 0.427 21 I N -1.834 118.567 120.570 -0.282 0.000 3.206 21 I HA 0.362 4.531 4.170 -0.002 0.000 0.313 21 I C 1.340 177.400 176.117 -0.096 0.000 1.103 21 I CA -0.873 60.302 61.300 -0.208 0.000 0.985 21 I CB 2.036 39.937 38.000 -0.164 0.000 1.240 21 I HN 0.546 nan 8.210 nan 0.000 0.464 22 S N 1.651 117.291 115.700 -0.100 0.000 2.440 22 S HA -0.103 4.366 4.470 -0.002 0.000 0.238 22 S C 1.467 176.052 174.600 -0.024 0.000 1.010 22 S CA 1.085 59.239 58.200 -0.077 0.000 0.972 22 S CB -0.631 62.489 63.200 -0.132 0.000 0.774 22 S HN 0.714 nan 8.310 nan 0.000 0.501 23 L N 0.649 121.882 121.223 0.016 0.000 2.375 23 L HA 0.374 4.713 4.340 -0.002 0.000 0.215 23 L C 1.385 178.303 176.870 0.080 0.000 1.108 23 L CA 0.459 55.344 54.840 0.073 0.000 0.830 23 L CB -0.141 42.015 42.059 0.162 0.000 0.959 23 L HN 0.656 nan 8.230 nan 0.000 0.457 24 G N -0.641 108.201 108.800 0.069 0.000 2.324 24 G HA2 0.283 4.242 3.960 -0.002 0.000 0.293 24 G HA3 0.283 4.242 3.960 -0.002 0.000 0.293 24 G C -1.737 173.189 174.900 0.043 0.000 1.297 24 G CA -0.777 44.352 45.100 0.048 0.000 0.853 24 G HN -0.144 nan 8.290 nan 0.000 0.535 25 I N 0.085 120.675 120.570 0.033 0.000 2.474 25 I HA 0.577 4.746 4.170 -0.002 0.000 0.294 25 I C -0.665 175.495 176.117 0.071 0.000 1.005 25 I CA -0.821 60.504 61.300 0.041 0.000 1.113 25 I CB 1.992 40.005 38.000 0.021 0.000 1.289 25 I HN 0.284 nan 8.210 nan 0.000 0.436 26 L N 4.474 125.781 121.223 0.141 0.000 2.365 26 L HA 0.451 4.790 4.340 -0.002 0.000 0.273 26 L C 0.946 177.884 176.870 0.113 0.000 1.000 26 L CA -0.253 54.676 54.840 0.150 0.000 0.819 26 L CB 2.035 44.253 42.059 0.265 0.000 1.284 26 L HN 0.710 nan 8.230 nan 0.000 0.418 27 T N -3.284 111.294 114.554 0.041 0.000 3.023 27 T HA 0.231 4.580 4.350 -0.002 0.000 0.249 27 T C 0.621 175.124 174.700 -0.327 0.000 1.050 27 T CA 0.349 62.377 62.100 -0.120 0.000 1.088 27 T CB 0.014 68.790 68.868 -0.154 0.000 0.946 27 T HN 0.397 nan 8.240 nan 0.000 0.480 28 H N 0.357 119.430 119.070 0.005 0.000 2.747 28 H HA 0.679 5.234 4.556 -0.002 0.000 0.371 28 H C -0.999 174.305 175.328 -0.041 0.000 1.161 28 H CA -0.919 55.101 56.048 -0.048 0.000 1.167 28 H CB 2.071 31.800 29.762 -0.055 0.000 1.732 28 H HN 0.306 nan 8.280 nan 0.000 0.544 29 A N 2.783 125.603 122.820 -0.001 0.000 2.391 29 A HA 0.149 4.468 4.320 -0.002 0.000 0.316 29 A C -0.001 177.597 177.584 0.023 0.000 1.381 29 A CA -0.692 51.351 52.037 0.011 0.000 0.998 29 A CB -0.472 18.464 19.000 -0.106 0.000 1.147 29 A HN 0.552 nan 8.150 nan 0.000 0.545 30 N N 3.416 122.148 118.700 0.055 0.000 2.868 30 N HA 0.105 4.844 4.740 -0.002 0.000 0.252 30 N C -0.716 174.820 175.510 0.044 0.000 1.130 30 N CA -0.074 52.987 53.050 0.019 0.000 1.026 30 N CB 0.568 39.045 38.487 -0.016 0.000 1.335 30 N HN 0.577 nan 8.380 nan 0.000 0.516 31 N N 0.069 118.810 118.700 0.068 0.000 2.458 31 N HA 0.379 5.118 4.740 -0.002 0.000 0.271 31 N C -0.173 175.390 175.510 0.089 0.000 1.210 31 N CA -0.365 52.743 53.050 0.098 0.000 0.978 31 N CB 1.382 39.964 38.487 0.159 0.000 1.206 31 N HN -0.028 nan 8.380 nan 0.000 0.536 32 V N 1.214 121.189 119.914 0.100 0.000 2.540 32 V HA 0.470 4.589 4.120 -0.002 0.000 0.302 32 V C 0.014 176.182 176.094 0.123 0.000 1.035 32 V CA -0.684 61.694 62.300 0.131 0.000 0.873 32 V CB 1.458 33.364 31.823 0.138 0.000 0.992 32 V HN 0.455 nan 8.190 nan 0.000 0.428 33 I N 4.391 125.053 120.570 0.153 0.000 2.437 33 I HA 0.576 4.745 4.170 -0.002 0.000 0.298 33 I C -0.703 175.506 176.117 0.153 0.000 0.984 33 I CA -0.844 60.542 61.300 0.143 0.000 1.214 33 I CB 2.060 40.060 38.000 -0.001 0.000 1.365 33 I HN 0.248 nan 8.210 nan 0.000 0.469 34 V N 6.376 126.321 119.914 0.052 0.000 2.588 34 V HA 0.494 4.613 4.120 -0.002 0.000 0.304 34 V C -0.241 175.792 176.094 -0.101 0.000 1.042 34 V CA -0.711 61.500 62.300 -0.149 0.000 0.877 34 V CB 1.994 33.494 31.823 -0.537 0.000 0.996 34 V HN 0.652 nan 8.190 nan 0.000 0.425 35 R N 4.738 125.171 120.500 -0.111 0.000 2.451 35 R HA 0.617 4.956 4.340 -0.002 0.000 0.307 35 R C -1.240 174.920 176.300 -0.234 0.000 0.965 35 R CA -0.546 55.394 56.100 -0.267 0.000 0.865 35 R CB 2.168 32.338 30.300 -0.216 0.000 1.174 35 R HN 0.608 nan 8.270 nan 0.000 0.455 36 I N 3.222 123.623 120.570 -0.282 0.000 2.359 36 I HA 0.265 4.434 4.170 -0.002 0.000 0.294 36 I C -0.181 175.794 176.117 -0.236 0.000 0.987 36 I CA -0.723 60.487 61.300 -0.150 0.000 1.225 36 I CB 1.197 39.149 38.000 -0.080 0.000 1.366 36 I HN 0.422 nan 8.210 nan 0.000 0.466 37 H N 2.624 121.666 119.070 -0.046 0.000 2.457 37 H HA 0.439 4.994 4.556 -0.002 0.000 0.335 37 H C 0.075 175.399 175.328 -0.007 0.000 1.115 37 H CA -0.414 55.619 56.048 -0.024 0.000 1.219 37 H CB 1.625 31.376 29.762 -0.018 0.000 1.471 37 H HN 0.598 nan 8.280 nan 0.000 0.491 38 T N -1.012 113.611 114.554 0.115 0.000 2.948 38 T HA 0.547 4.896 4.350 -0.002 0.000 0.285 38 T C 1.410 176.155 174.700 0.075 0.000 1.019 38 T CA -0.410 61.727 62.100 0.062 0.000 1.013 38 T CB 1.653 70.526 68.868 0.008 0.000 1.117 38 T HN 0.601 nan 8.240 nan 0.000 0.533 39 A N 1.309 124.150 122.820 0.035 0.000 1.902 39 A HA -0.036 4.283 4.320 -0.002 0.000 0.217 39 A C 2.448 180.063 177.584 0.051 0.000 1.181 39 A CA 2.003 54.059 52.037 0.033 0.000 0.623 39 A CB -1.491 17.515 19.000 0.010 0.000 0.818 39 A HN 1.242 nan 8.150 nan 0.000 0.443 40 S N -1.520 114.211 115.700 0.051 0.000 2.595 40 S HA 0.284 4.753 4.470 -0.002 0.000 0.235 40 S C 1.437 176.156 174.600 0.197 0.000 0.974 40 S CA 1.154 59.413 58.200 0.098 0.000 0.942 40 S CB -0.667 62.559 63.200 0.044 0.000 0.766 40 S HN 2.010 nan 8.310 nan 0.000 0.536 41 G N 0.610 109.515 108.800 0.175 0.000 2.132 41 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.234 41 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.234 41 G C -0.066 174.937 174.900 0.172 0.000 0.989 41 G CA 0.088 45.288 45.100 0.166 0.000 0.676 41 G HN 0.709 nan 8.290 nan 0.000 0.522 42 H N -0.607 118.475 119.070 0.019 0.000 2.562 42 H HA 0.541 5.096 4.556 -0.002 0.000 0.352 42 H C 0.296 175.576 175.328 -0.080 0.000 1.125 42 H CA 0.195 56.234 56.048 -0.015 0.000 1.379 42 H CB 1.222 30.975 29.762 -0.016 0.000 1.464 42 H HN 0.187 nan 8.280 nan 0.000 0.563 43 I N 1.404 121.948 120.570 -0.044 0.000 2.466 43 I HA 0.259 4.428 4.170 -0.002 0.000 0.289 43 I C 0.388 176.387 176.117 -0.195 0.000 1.026 43 I CA -0.585 60.564 61.300 -0.252 0.000 1.078 43 I CB 2.122 39.895 38.000 -0.379 0.000 1.249 43 I HN 0.562 nan 8.210 nan 0.000 0.429 44 G N 5.156 113.804 108.800 -0.253 0.000 2.372 44 G HA2 0.594 4.553 3.960 -0.002 0.000 0.323 44 G HA3 0.594 4.553 3.960 -0.002 0.000 0.323 44 G C -1.516 173.243 174.900 -0.236 0.000 1.152 44 G CA -0.247 44.769 45.100 -0.140 0.000 0.906 44 G HN 0.386 nan 8.290 nan 0.000 0.460 45 Y N 0.541 120.823 120.300 -0.030 0.000 2.361 45 Y HA 0.619 5.169 4.550 -0.002 0.000 0.332 45 Y C 0.879 176.783 175.900 0.006 0.000 1.101 45 Y CA -0.110 57.995 58.100 0.009 0.000 1.137 45 Y CB 2.591 41.076 38.460 0.041 0.000 1.207 45 Y HN 0.716 nan 8.280 nan 0.000 0.463 46 G N 1.823 110.713 108.800 0.150 0.000 2.620 46 G HA2 0.575 4.534 3.960 -0.002 0.000 0.301 46 G HA3 0.575 4.534 3.960 -0.002 0.000 0.301 46 G C -1.955 173.022 174.900 0.129 0.000 1.347 46 G CA -0.702 44.452 45.100 0.089 0.000 0.971 46 G HN 0.533 nan 8.290 nan 0.000 0.488 47 E N -0.965 119.306 120.200 0.119 0.000 2.369 47 E HA 0.662 5.011 4.350 -0.002 0.000 0.270 47 E C -0.774 175.871 176.600 0.076 0.000 0.909 47 E CA -0.893 55.592 56.400 0.141 0.000 0.775 47 E CB 2.439 32.273 29.700 0.223 0.000 1.270 47 E HN 0.890 nan 8.360 nan 0.000 0.445 48 C N 0.500 119.842 119.300 0.070 0.000 3.173 48 C HA 0.796 5.255 4.460 -0.002 0.000 0.310 48 C C -0.704 174.306 174.990 0.033 0.000 1.306 48 C CA -0.741 58.290 59.018 0.021 0.000 1.426 48 C CB 1.177 28.904 27.740 -0.022 0.000 1.800 48 C HN 0.513 nan 8.230 nan 0.000 0.470 49 S N 2.582 118.283 115.700 0.002 0.000 2.158 49 S HA 0.576 5.045 4.470 -0.002 0.000 0.160 49 S C -2.765 171.822 174.600 -0.021 0.000 1.693 49 S CA -0.608 57.636 58.200 0.074 0.000 1.251 49 S CB -0.111 63.224 63.200 0.224 0.000 1.153 49 S HN 0.745 nan 8.310 nan 0.000 0.439 50 P HA 0.113 nan 4.420 nan 0.000 0.262 50 P C -1.083 176.272 177.300 0.093 0.000 1.182 50 P CA 0.196 63.215 63.100 -0.134 0.000 0.761 50 P CB 0.027 31.681 31.700 -0.075 0.000 0.795 51 F N 3.820 123.836 119.950 0.110 0.000 2.430 51 F HA 0.326 4.852 4.527 -0.002 0.000 0.362 51 F C 1.282 177.123 175.800 0.068 0.000 1.103 51 F CA -0.545 57.505 58.000 0.083 0.000 1.045 51 F CB 0.843 39.816 39.000 -0.045 0.000 1.276 51 F HN 0.248 nan 8.300 nan 0.000 0.444 52 M N 1.490 121.032 119.600 -0.097 0.000 2.106 52 M HA -0.183 4.296 4.480 -0.002 0.000 0.259 52 M C 2.015 178.359 176.300 0.072 0.000 1.068 52 M CA 2.431 57.725 55.300 -0.010 0.000 1.100 52 M CB -0.329 32.227 32.600 -0.073 0.000 1.351 52 M HN 0.679 nan 8.290 nan 0.000 0.404 53 T N -2.257 112.361 114.554 0.107 0.000 3.160 53 T HA 0.145 4.494 4.350 -0.002 0.000 0.257 53 T C 1.335 176.173 174.700 0.229 0.000 1.147 53 T CA 0.440 62.645 62.100 0.176 0.000 1.064 53 T CB -0.233 68.747 68.868 0.187 0.000 0.949 53 T HN 0.391 nan 8.240 nan 0.000 0.526 54 I N -0.975 119.758 120.570 0.271 0.000 4.046 54 I HA 0.200 4.369 4.170 -0.002 0.000 0.285 54 I C 2.073 178.169 176.117 -0.035 0.000 1.183 54 I CA -0.075 61.284 61.300 0.098 0.000 1.337 54 I CB 0.069 38.106 38.000 0.062 0.000 1.478 54 I HN 0.153 nan 8.210 nan 0.000 0.452 55 H N 1.277 120.374 119.070 0.046 0.000 2.436 55 H HA 0.111 4.666 4.556 -0.002 0.000 0.294 55 H C 1.510 176.842 175.328 0.006 0.000 1.048 55 H CA 1.112 57.143 56.048 -0.028 0.000 1.353 55 H CB 0.042 29.735 29.762 -0.116 0.000 1.414 55 H HN 0.463 nan 8.280 nan 0.000 0.536 56 G N 0.576 109.460 108.800 0.140 0.000 2.198 56 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.260 56 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.260 56 G C -0.290 174.656 174.900 0.076 0.000 1.025 56 G CA 0.532 45.687 45.100 0.092 0.000 0.769 56 G HN 0.503 nan 8.290 nan 0.000 0.507 57 E N -0.637 119.611 120.200 0.081 0.000 2.369 57 E HA 0.715 5.064 4.350 -0.002 0.000 0.270 57 E C -0.025 176.582 176.600 0.012 0.000 0.909 57 E CA -0.337 56.081 56.400 0.030 0.000 0.775 57 E CB 2.022 31.714 29.700 -0.013 0.000 1.270 57 E HN 0.495 nan 8.360 nan 0.000 0.445 58 S N 0.385 116.083 115.700 -0.003 0.000 2.671 58 S HA 0.325 4.794 4.470 -0.002 0.000 0.299 58 S C 0.770 175.365 174.600 -0.009 0.000 1.116 58 S CA -0.813 57.378 58.200 -0.015 0.000 0.912 58 S CB 1.372 64.561 63.200 -0.018 0.000 1.130 58 S HN 0.754 nan 8.310 nan 0.000 0.501 59 M N 0.767 120.360 119.600 -0.012 0.000 2.106 59 M HA -0.167 4.312 4.480 -0.002 0.000 0.259 59 M C 0.860 177.174 176.300 0.023 0.000 1.068 59 M CA 2.107 57.409 55.300 0.004 0.000 1.100 59 M CB -0.590 31.995 32.600 -0.024 0.000 1.351 59 M HN 0.767 nan 8.290 nan 0.000 0.404 60 D N -0.151 120.245 120.400 -0.008 0.000 2.097 60 D HA -0.151 4.488 4.640 -0.002 0.000 0.195 60 D C 2.042 178.372 176.300 0.050 0.000 0.989 60 D CA 2.307 56.309 54.000 0.004 0.000 0.827 60 D CB -0.627 40.160 40.800 -0.023 0.000 0.966 60 D HN 0.554 nan 8.370 nan 0.000 0.456 61 T N -0.843 113.728 114.554 0.028 0.000 2.857 61 T HA 0.042 4.391 4.350 -0.002 0.000 0.266 61 T C 2.132 176.839 174.700 0.011 0.000 1.048 61 T CA 1.401 63.512 62.100 0.019 0.000 1.139 61 T CB -0.313 68.566 68.868 0.019 0.000 0.874 61 T HN 0.078 nan 8.240 nan 0.000 0.455 62 A N 1.019 123.857 122.820 0.031 0.000 1.908 62 A HA 0.048 4.367 4.320 -0.002 0.000 0.218 62 A C 2.055 179.668 177.584 0.048 0.000 1.181 62 A CA 1.517 53.573 52.037 0.031 0.000 0.627 62 A CB -1.289 17.733 19.000 0.037 0.000 0.818 62 A HN 0.518 nan 8.150 nan 0.000 0.445 63 F N 0.765 120.676 119.950 -0.064 0.000 2.216 63 F HA -0.150 4.376 4.527 -0.002 0.000 0.300 63 F C 1.983 177.706 175.800 -0.128 0.000 1.085 63 F CA 1.528 59.484 58.000 -0.073 0.000 1.326 63 F CB 0.024 38.983 39.000 -0.069 0.000 1.027 63 F HN 0.186 nan 8.300 nan 0.000 0.497 64 I N -1.390 119.138 120.570 -0.070 0.000 2.296 64 I HA -0.169 4.000 4.170 -0.002 0.000 0.242 64 I C 2.288 178.000 176.117 -0.675 0.000 1.087 64 I CA 0.872 61.989 61.300 -0.305 0.000 1.393 64 I CB -1.249 36.623 38.000 -0.213 0.000 1.093 64 I HN -0.102 nan 8.210 nan 0.000 0.421 65 V N 1.962 121.576 119.914 -0.500 0.000 2.392 65 V HA -0.209 3.910 4.120 -0.002 0.000 0.249 65 V C 2.783 178.678 176.094 -0.332 0.000 1.059 65 V CA 2.154 64.162 62.300 -0.485 0.000 1.051 65 V CB -1.567 30.194 31.823 -0.104 0.000 0.658 65 V HN 0.567 nan 8.190 nan 0.000 0.455 66 G N -0.881 107.807 108.800 -0.187 0.000 2.475 66 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.220 66 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.220 66 G C 1.489 176.344 174.900 -0.075 0.000 1.125 66 G CA 1.006 46.111 45.100 0.008 0.000 0.755 66 G HN 0.583 nan 8.290 nan 0.000 0.565 67 Q N -0.823 118.823 119.800 -0.256 0.000 2.083 67 Q HA -0.084 4.255 4.340 -0.002 0.000 0.198 67 Q C 2.371 178.336 176.000 -0.060 0.000 0.969 67 Q CA 1.119 56.808 55.803 -0.190 0.000 0.838 67 Q CB -0.269 28.316 28.738 -0.257 0.000 0.900 67 Q HN 0.562 nan 8.270 nan 0.000 0.436 68 Y N 0.982 121.224 120.300 -0.098 0.000 2.139 68 Y HA -0.248 4.301 4.550 -0.002 0.000 0.282 68 Y C 2.048 177.855 175.900 -0.155 0.000 1.179 68 Y CA 0.816 58.855 58.100 -0.102 0.000 1.161 68 Y CB -0.816 37.592 38.460 -0.086 0.000 0.970 68 Y HN 0.103 nan 8.280 nan 0.000 0.511 69 L N -1.042 120.119 121.223 -0.104 0.000 2.023 69 L HA -0.129 4.210 4.340 -0.002 0.000 0.205 69 L C 2.741 179.398 176.870 -0.354 0.000 1.073 69 L CA 0.974 55.598 54.840 -0.360 0.000 0.745 69 L CB -1.065 40.514 42.059 -0.799 0.000 0.900 69 L HN 0.164 nan 8.230 nan 0.000 0.435 70 A N 0.543 123.215 122.820 -0.246 0.000 1.884 70 A HA -0.339 3.980 4.320 -0.002 0.000 0.219 70 A C 2.298 179.877 177.584 -0.008 0.000 1.197 70 A CA 2.485 54.537 52.037 0.025 0.000 0.637 70 A CB -0.618 18.471 19.000 0.148 0.000 0.827 70 A HN 0.272 nan 8.150 nan 0.000 0.450 71 K N -0.868 119.522 120.400 -0.016 0.000 2.034 71 K HA -0.157 4.162 4.320 -0.002 0.000 0.214 71 K C 1.919 178.506 176.600 -0.022 0.000 1.051 71 K CA 1.911 58.193 56.287 -0.008 0.000 0.931 71 K CB -0.755 31.751 32.500 0.010 0.000 0.715 71 K HN 0.428 nan 8.250 nan 0.000 0.446 72 G N -0.231 108.542 108.800 -0.044 0.000 2.443 72 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.219 72 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.219 72 G C 1.347 176.219 174.900 -0.046 0.000 1.131 72 G CA 0.564 45.634 45.100 -0.050 0.000 0.775 72 G HN 0.237 nan 8.290 nan 0.000 0.547 73 L N 0.703 121.897 121.223 -0.048 0.000 2.270 73 L HA 0.182 4.521 4.340 -0.002 0.000 0.210 73 L C 0.633 177.504 176.870 0.001 0.000 1.104 73 L CA -0.293 54.535 54.840 -0.020 0.000 0.804 73 L CB -0.163 41.901 42.059 0.007 0.000 0.937 73 L HN 0.050 nan 8.230 nan 0.000 0.450 74 I N 1.508 122.081 120.570 0.005 0.000 2.828 74 I HA -0.043 4.126 4.170 -0.002 0.000 0.292 74 I C 1.428 177.542 176.117 -0.004 0.000 1.206 74 I CA 1.333 62.638 61.300 0.007 0.000 1.420 74 I CB -0.491 37.511 38.000 0.004 0.000 1.368 74 I HN 0.424 nan 8.210 nan 0.000 0.556 75 G N 4.434 113.231 108.800 -0.005 0.000 2.195 75 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.224 75 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.224 75 G C 0.351 175.241 174.900 -0.017 0.000 0.990 75 G CA 0.200 45.293 45.100 -0.011 0.000 0.639 75 G HN 0.837 nan 8.290 nan 0.000 0.514 76 T N -1.451 113.093 114.554 -0.018 0.000 2.912 76 T HA 0.681 5.030 4.350 -0.002 0.000 0.280 76 T C 0.429 175.107 174.700 -0.036 0.000 0.989 76 T CA 0.460 62.544 62.100 -0.026 0.000 0.995 76 T CB 1.924 70.776 68.868 -0.025 0.000 1.077 76 T HN 0.982 nan 8.240 nan 0.000 0.531 77 S N -0.066 115.605 115.700 -0.049 0.000 2.474 77 S HA 0.165 4.634 4.470 -0.002 0.000 0.276 77 S C 1.549 176.099 174.600 -0.082 0.000 1.227 77 S CA -0.741 57.415 58.200 -0.072 0.000 1.050 77 S CB -0.805 62.347 63.200 -0.080 0.000 0.939 77 S HN 0.968 nan 8.310 nan 0.000 0.490 78 C N 5.408 124.650 119.300 -0.096 0.000 2.485 78 C HA 0.217 4.676 4.460 -0.002 0.000 0.283 78 C C 1.733 176.640 174.990 -0.138 0.000 1.478 78 C CA -0.196 58.764 59.018 -0.098 0.000 1.741 78 C CB -1.970 25.714 27.740 -0.093 0.000 1.675 78 C HN 0.858 nan 8.230 nan 0.000 0.573 79 L N 0.289 121.420 121.223 -0.153 0.000 2.354 79 L HA 0.137 4.476 4.340 -0.002 0.000 0.212 79 L C 0.736 177.540 176.870 -0.111 0.000 1.091 79 L CA 0.625 55.370 54.840 -0.158 0.000 0.828 79 L CB -0.413 41.526 42.059 -0.200 0.000 0.973 79 L HN 0.184 nan 8.230 nan 0.000 0.461 80 D N 1.338 121.684 120.400 -0.091 0.000 2.767 80 D HA 0.078 4.717 4.640 -0.002 0.000 0.231 80 D C 1.567 177.824 176.300 -0.071 0.000 1.105 80 D CA 0.256 54.217 54.000 -0.065 0.000 1.024 80 D CB 0.208 40.979 40.800 -0.050 0.000 1.123 80 D HN 0.260 nan 8.370 nan 0.000 0.470 81 I N -0.210 120.296 120.570 -0.106 0.000 2.163 81 I HA -0.290 3.879 4.170 -0.002 0.000 0.243 81 I C 2.242 178.326 176.117 -0.055 0.000 1.085 81 I CA 0.845 62.065 61.300 -0.134 0.000 1.347 81 I CB -0.107 37.703 38.000 -0.316 0.000 1.044 81 I HN 0.109 nan 8.210 nan 0.000 0.408 82 V N 0.313 120.209 119.914 -0.031 0.000 2.295 82 V HA -0.301 3.818 4.120 -0.002 0.000 0.246 82 V C 2.698 178.792 176.094 -0.001 0.000 1.049 82 V CA 2.265 64.566 62.300 0.002 0.000 1.024 82 V CB -0.610 31.219 31.823 0.010 0.000 0.648 82 V HN 0.517 nan 8.190 nan 0.000 0.447 83 S N 0.557 116.250 115.700 -0.012 0.000 2.370 83 S HA -0.260 4.209 4.470 -0.002 0.000 0.226 83 S C 1.879 176.471 174.600 -0.014 0.000 1.033 83 S CA 2.136 60.329 58.200 -0.012 0.000 1.011 83 S CB -0.491 62.698 63.200 -0.018 0.000 0.852 83 S HN 0.651 nan 8.310 nan 0.000 0.457 84 N N 1.115 119.803 118.700 -0.020 0.000 2.216 84 N HA 0.063 4.802 4.740 -0.002 0.000 0.183 84 N C 1.942 177.443 175.510 -0.014 0.000 1.017 84 N CA 1.350 54.387 53.050 -0.021 0.000 0.861 84 N CB -0.783 37.691 38.487 -0.022 0.000 0.986 84 N HN 0.424 nan 8.380 nan 0.000 0.428 85 S N 0.895 116.596 115.700 0.002 0.000 2.382 85 S HA -0.037 4.432 4.470 -0.002 0.000 0.228 85 S C 1.954 176.560 174.600 0.011 0.000 1.027 85 S CA 0.578 58.789 58.200 0.018 0.000 0.991 85 S CB -0.148 63.078 63.200 0.044 0.000 0.823 85 S HN 0.154 nan 8.310 nan 0.000 0.469 86 L N 0.899 122.128 121.223 0.011 0.000 2.109 86 L HA 0.014 4.353 4.340 -0.002 0.000 0.207 86 L C 2.137 179.007 176.870 0.001 0.000 1.086 86 L CA 0.833 55.682 54.840 0.014 0.000 0.760 86 L CB -0.549 41.520 42.059 0.016 0.000 0.910 86 L HN 0.254 nan 8.230 nan 0.000 0.437 87 L N -0.748 120.467 121.223 -0.013 0.000 2.012 87 L HA -0.255 4.084 4.340 -0.002 0.000 0.210 87 L C 2.372 179.219 176.870 -0.039 0.000 1.073 87 L CA 1.964 56.788 54.840 -0.026 0.000 0.748 87 L CB -0.556 41.482 42.059 -0.035 0.000 0.891 87 L HN 0.259 nan 8.230 nan 0.000 0.431 88 M N -1.014 118.554 119.600 -0.054 0.000 2.080 88 M HA -0.223 4.256 4.480 -0.002 0.000 0.260 88 M C 1.895 178.173 176.300 -0.037 0.000 1.068 88 M CA 1.966 57.219 55.300 -0.077 0.000 1.109 88 M CB -0.847 31.689 32.600 -0.106 0.000 1.342 88 M HN 0.217 nan 8.290 nan 0.000 0.405 89 D N 0.766 121.160 120.400 -0.011 0.000 2.149 89 D HA -0.113 4.526 4.640 -0.002 0.000 0.198 89 D C 1.938 178.257 176.300 0.031 0.000 0.990 89 D CA 1.673 55.683 54.000 0.018 0.000 0.839 89 D CB -0.199 40.623 40.800 0.036 0.000 0.948 89 D HN 0.378 nan 8.370 nan 0.000 0.460 90 A N 0.084 122.912 122.820 0.013 0.000 2.067 90 A HA -0.059 4.260 4.320 -0.002 0.000 0.219 90 A C 2.286 179.867 177.584 -0.005 0.000 1.158 90 A CA 0.546 52.588 52.037 0.008 0.000 0.661 90 A CB -0.430 18.568 19.000 -0.002 0.000 0.801 90 A HN 0.203 nan 8.150 nan 0.000 0.452 91 I N -1.535 119.026 120.570 -0.015 0.000 2.333 91 I HA 0.165 4.334 4.170 -0.002 0.000 0.246 91 I C 0.790 176.900 176.117 -0.012 0.000 1.106 91 I CA 0.964 62.247 61.300 -0.029 0.000 1.411 91 I CB 0.213 38.190 38.000 -0.040 0.000 1.082 91 I HN 0.283 nan 8.210 nan 0.000 0.420 92 I N -1.394 119.189 120.570 0.022 0.000 2.775 92 I HA 0.202 4.371 4.170 -0.002 0.000 0.295 92 I C -1.195 174.982 176.117 0.100 0.000 1.287 92 I CA -0.825 60.513 61.300 0.063 0.000 1.029 92 I CB 2.286 40.337 38.000 0.084 0.000 1.282 92 I HN -0.121 nan 8.210 nan 0.000 0.426 93 Y N 6.632 126.935 120.300 0.005 0.000 2.314 93 Y HA 0.535 5.084 4.550 -0.002 0.000 0.334 93 Y C 1.026 176.939 175.900 0.022 0.000 1.266 93 Y CA 1.506 59.612 58.100 0.009 0.000 1.391 93 Y CB 0.915 39.376 38.460 0.002 0.000 1.306 93 Y HN 0.892 nan 8.280 nan 0.000 0.558 94 G N 3.466 111.788 108.800 -0.797 0.000 2.634 94 G HA2 -0.408 3.551 3.960 -0.002 0.000 0.309 94 G HA3 -0.408 3.551 3.960 -0.002 0.000 0.309 94 G C 0.208 174.999 174.900 -0.181 0.000 1.265 94 G CA 0.373 45.167 45.100 -0.510 0.000 0.998 94 G HN 1.249 nan 8.290 nan 0.000 0.551 95 N N -0.539 118.110 118.700 -0.085 0.000 2.714 95 N HA -0.214 4.525 4.740 -0.002 0.000 0.252 95 N C 1.477 176.966 175.510 -0.035 0.000 1.014 95 N CA 1.125 54.156 53.050 -0.033 0.000 0.735 95 N CB -0.931 37.552 38.487 -0.007 0.000 0.924 95 N HN 0.671 nan 8.380 nan 0.000 0.540 96 S N -0.369 115.311 115.700 -0.033 0.000 2.368 96 S HA -0.158 4.311 4.470 -0.002 0.000 0.225 96 S C 2.146 176.741 174.600 -0.009 0.000 1.030 96 S CA 1.035 59.231 58.200 -0.006 0.000 0.999 96 S CB -0.102 63.111 63.200 0.021 0.000 0.844 96 S HN 0.742 nan 8.310 nan 0.000 0.459 97 C N 1.474 120.727 119.300 -0.078 0.000 2.359 97 C HA -0.153 4.306 4.460 -0.002 0.000 0.277 97 C C 2.466 177.402 174.990 -0.089 0.000 1.192 97 C CA 1.231 60.111 59.018 -0.231 0.000 1.759 97 C CB -1.241 26.147 27.740 -0.587 0.000 2.038 97 C HN 0.573 nan 8.230 nan 0.000 0.448 98 I N 1.140 121.686 120.570 -0.041 0.000 2.179 98 I HA -0.159 4.010 4.170 -0.002 0.000 0.242 98 I C 2.423 178.643 176.117 0.172 0.000 1.088 98 I CA 1.845 63.184 61.300 0.066 0.000 1.357 98 I CB -0.689 37.356 38.000 0.075 0.000 1.051 98 I HN 0.341 nan 8.210 nan 0.000 0.409 99 K N 0.240 120.703 120.400 0.105 0.000 2.113 99 K HA -0.208 4.111 4.320 -0.002 0.000 0.208 99 K C 2.299 179.003 176.600 0.173 0.000 1.047 99 K CA 1.823 58.185 56.287 0.125 0.000 0.928 99 K CB -0.409 32.115 32.500 0.040 0.000 0.716 99 K HN 0.598 nan 8.250 nan 0.000 0.446 100 S N 0.796 116.564 115.700 0.112 0.000 2.368 100 S HA -0.164 4.305 4.470 -0.002 0.000 0.225 100 S C 2.236 176.906 174.600 0.118 0.000 1.030 100 S CA 1.084 59.346 58.200 0.104 0.000 0.999 100 S CB -0.310 62.928 63.200 0.063 0.000 0.844 100 S HN 0.302 nan 8.310 nan 0.000 0.459 101 A N 1.104 123.988 122.820 0.107 0.000 1.877 101 A HA 0.086 4.405 4.320 -0.002 0.000 0.216 101 A C 1.952 179.549 177.584 0.022 0.000 1.186 101 A CA 1.510 53.577 52.037 0.049 0.000 0.620 101 A CB -1.247 17.752 19.000 -0.002 0.000 0.822 101 A HN 0.568 nan 8.150 nan 0.000 0.443 102 F N 0.020 119.991 119.950 0.035 0.000 2.095 102 F HA -0.224 4.302 4.527 -0.002 0.000 0.298 102 F C 2.309 178.139 175.800 0.050 0.000 1.104 102 F CA 1.878 59.895 58.000 0.029 0.000 1.232 102 F CB -0.604 38.401 39.000 0.009 0.000 0.987 102 F HN 0.340 nan 8.300 nan 0.000 0.475 103 N N 0.765 119.621 118.700 0.260 0.000 2.069 103 N HA -0.194 4.545 4.740 -0.002 0.000 0.191 103 N C 1.790 177.463 175.510 0.271 0.000 1.031 103 N CA 1.576 54.767 53.050 0.234 0.000 0.852 103 N CB -0.320 38.300 38.487 0.223 0.000 1.018 103 N HN 0.203 nan 8.380 nan 0.000 0.423 104 I N 0.245 120.934 120.570 0.199 0.000 2.151 104 I HA -0.309 3.860 4.170 -0.002 0.000 0.243 104 I C 2.308 178.516 176.117 0.151 0.000 1.080 104 I CA 1.275 62.677 61.300 0.170 0.000 1.339 104 I CB -0.477 37.579 38.000 0.093 0.000 1.039 104 I HN 0.263 nan 8.210 nan 0.000 0.409 105 A N 0.875 123.748 122.820 0.088 0.000 1.902 105 A HA -0.163 4.156 4.320 -0.002 0.000 0.217 105 A C 2.302 179.904 177.584 0.029 0.000 1.181 105 A CA 1.367 53.424 52.037 0.034 0.000 0.623 105 A CB -0.835 18.134 19.000 -0.053 0.000 0.818 105 A HN 0.379 nan 8.150 nan 0.000 0.443 106 L N -2.233 119.019 121.223 0.048 0.000 2.012 106 L HA -0.254 4.085 4.340 -0.002 0.000 0.210 106 L C 2.608 179.432 176.870 -0.077 0.000 1.073 106 L CA 1.809 56.635 54.840 -0.023 0.000 0.748 106 L CB -0.792 41.244 42.059 -0.038 0.000 0.891 106 L HN 0.449 nan 8.230 nan 0.000 0.431 107 Y N 0.164 120.461 120.300 -0.005 0.000 2.165 107 Y HA -0.324 4.225 4.550 -0.002 0.000 0.286 107 Y C 2.492 178.309 175.900 -0.137 0.000 1.155 107 Y CA 1.834 59.917 58.100 -0.030 0.000 1.164 107 Y CB -0.432 38.057 38.460 0.049 0.000 0.978 107 Y HN 0.277 nan 8.280 nan 0.000 0.513 108 D N 0.001 120.437 120.400 0.060 0.000 2.103 108 D HA -0.190 4.449 4.640 -0.002 0.000 0.190 108 D C 2.072 178.328 176.300 -0.072 0.000 0.997 108 D CA 1.357 55.348 54.000 -0.016 0.000 0.833 108 D CB -0.276 40.542 40.800 0.030 0.000 0.961 108 D HN 0.091 nan 8.370 nan 0.000 0.447 109 L N 0.784 121.969 121.223 -0.064 0.000 2.043 109 L HA -0.112 4.227 4.340 -0.002 0.000 0.212 109 L C 2.598 179.376 176.870 -0.154 0.000 1.075 109 L CA 1.848 56.645 54.840 -0.071 0.000 0.752 109 L CB -1.644 40.369 42.059 -0.077 0.000 0.891 109 L HN 0.113 nan 8.230 nan 0.000 0.432 110 A N -0.737 121.918 122.820 -0.274 0.000 1.877 110 A HA -0.164 4.155 4.320 -0.002 0.000 0.216 110 A C 2.505 179.614 177.584 -0.791 0.000 1.186 110 A CA 2.045 53.799 52.037 -0.473 0.000 0.620 110 A CB -0.882 17.798 19.000 -0.534 0.000 0.822 110 A HN 0.411 nan 8.150 nan 0.000 0.443 111 A N -0.854 121.439 122.820 -0.879 0.000 1.902 111 A HA -0.237 4.082 4.320 -0.002 0.000 0.217 111 A C 2.132 179.543 177.584 -0.289 0.000 1.181 111 A CA 1.753 53.365 52.037 -0.708 0.000 0.623 111 A CB -0.653 18.121 19.000 -0.377 0.000 0.818 111 A HN 0.660 nan 8.150 nan 0.000 0.443 112 Q N -1.644 118.060 119.800 -0.159 0.000 2.061 112 Q HA -0.275 4.064 4.340 -0.002 0.000 0.204 112 Q C 2.077 178.093 176.000 0.026 0.000 0.984 112 Q CA 1.963 57.757 55.803 -0.015 0.000 0.846 112 Q CB -0.348 28.450 28.738 0.099 0.000 0.902 112 Q HN 0.934 nan 8.270 nan 0.000 0.421 113 H N -0.160 118.845 119.070 -0.109 0.000 2.387 113 H HA -0.046 4.509 4.556 -0.002 0.000 0.299 113 H C 1.554 176.845 175.328 -0.062 0.000 1.090 113 H CA 1.641 57.627 56.048 -0.102 0.000 1.332 113 H CB 0.043 29.710 29.762 -0.157 0.000 1.386 113 H HN 0.257 nan 8.280 nan 0.000 0.516 114 A N -0.679 122.090 122.820 -0.085 0.000 2.218 114 A HA 0.285 4.604 4.320 -0.002 0.000 0.209 114 A C 1.915 179.474 177.584 -0.041 0.000 1.168 114 A CA 0.754 52.769 52.037 -0.036 0.000 0.804 114 A CB -0.680 18.407 19.000 0.145 0.000 0.834 114 A HN 0.750 nan 8.150 nan 0.000 0.482 115 G N -1.098 107.667 108.800 -0.059 0.000 2.176 115 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.252 115 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.252 115 G C -0.089 174.794 174.900 -0.028 0.000 1.024 115 G CA 0.628 45.704 45.100 -0.040 0.000 0.755 115 G HN 0.488 nan 8.290 nan 0.000 0.507 116 L N 0.492 121.697 121.223 -0.030 0.000 2.341 116 L HA 0.600 4.939 4.340 -0.002 0.000 0.267 116 L C -1.881 174.938 176.870 -0.085 0.000 1.009 116 L CA -2.756 52.060 54.840 -0.040 0.000 0.819 116 L CB 2.404 44.480 42.059 0.028 0.000 1.323 116 L HN -0.122 nan 8.230 nan 0.000 0.425 117 P HA 0.033 nan 4.420 nan 0.000 0.272 117 P C 0.842 178.012 177.300 -0.217 0.000 1.223 117 P CA -0.263 62.746 63.100 -0.152 0.000 0.784 117 P CB 1.271 32.890 31.700 -0.134 0.000 0.923 118 L N 2.312 123.335 121.223 -0.334 0.000 1.997 118 L HA -0.282 4.057 4.340 -0.002 0.000 0.216 118 L C 2.746 179.634 176.870 0.030 0.000 1.074 118 L CA 2.230 56.914 54.840 -0.260 0.000 0.763 118 L CB -0.960 40.682 42.059 -0.695 0.000 0.890 118 L HN 0.445 nan 8.230 nan 0.000 0.434 119 Y N -0.757 119.716 120.300 0.288 0.000 2.151 119 Y HA -0.249 4.300 4.550 -0.001 0.000 0.284 119 Y C 2.293 178.290 175.900 0.162 0.000 1.166 119 Y CA 1.188 59.450 58.100 0.270 0.000 1.163 119 Y CB -1.322 37.311 38.460 0.288 0.000 0.974 119 Y HN 0.115 nan 8.280 nan 0.000 0.511 120 A N 0.246 122.761 122.820 -0.508 0.000 1.968 120 A HA -0.094 4.225 4.320 -0.002 0.000 0.217 120 A C 2.142 179.709 177.584 -0.029 0.000 1.169 120 A CA 1.148 53.031 52.037 -0.257 0.000 0.638 120 A CB -1.410 17.346 19.000 -0.406 0.000 0.812 120 A HN 0.634 nan 8.150 nan 0.000 0.446 121 F N 0.536 120.415 119.950 -0.118 0.000 2.216 121 F HA -0.028 4.498 4.527 -0.002 0.000 0.300 121 F C 1.487 177.306 175.800 0.032 0.000 1.085 121 F CA 1.267 59.251 58.000 -0.026 0.000 1.326 121 F CB -0.092 38.906 39.000 -0.003 0.000 1.027 121 F HN 0.116 nan 8.300 nan 0.000 0.497 122 L N -0.224 120.988 121.223 -0.019 0.000 2.591 122 L HA 0.236 4.575 4.340 -0.002 0.000 0.228 122 L C 1.585 178.422 176.870 -0.054 0.000 1.133 122 L CA 0.600 55.398 54.840 -0.071 0.000 0.880 122 L CB -0.896 41.178 42.059 0.026 0.000 1.033 122 L HN 0.389 nan 8.230 nan 0.000 0.450 123 G N 0.125 108.903 108.800 -0.037 0.000 2.137 123 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.237 123 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.237 123 G C 0.430 175.366 174.900 0.060 0.000 1.002 123 G CA -0.098 44.999 45.100 -0.006 0.000 0.702 123 G HN 0.508 nan 8.290 nan 0.000 0.515 124 G N -0.502 108.379 108.800 0.134 0.000 2.535 124 G HA2 0.818 4.777 3.960 -0.002 0.000 0.303 124 G HA3 0.818 4.777 3.960 -0.002 0.000 0.303 124 G C -0.139 174.927 174.900 0.277 0.000 1.237 124 G CA -0.085 45.134 45.100 0.199 0.000 0.986 124 G HN 0.973 nan 8.290 nan 0.000 0.494 125 K N -0.600 119.927 120.400 0.212 0.000 2.568 125 K HA 0.346 4.665 4.320 -0.002 0.000 0.273 125 K C -1.244 175.357 176.600 0.000 0.000 0.951 125 K CA -0.991 55.407 56.287 0.184 0.000 0.854 125 K CB 2.140 34.712 32.500 0.119 0.000 1.424 125 K HN 0.314 nan 8.250 nan 0.000 0.427 126 K N 2.054 122.411 120.400 -0.071 0.000 2.278 126 K HA 0.031 4.350 4.320 -0.002 0.000 0.237 126 K C -0.624 175.926 176.600 -0.083 0.000 1.229 126 K CA 0.042 56.224 56.287 -0.175 0.000 1.155 126 K CB -0.127 32.242 32.500 -0.219 0.000 1.590 126 K HN 0.570 nan 8.250 nan 0.000 0.290 127 D N 1.116 121.481 120.400 -0.057 0.000 2.538 127 D HA 0.018 4.657 4.640 -0.002 0.000 0.231 127 D C -0.331 175.948 176.300 -0.035 0.000 1.229 127 D CA -0.391 53.590 54.000 -0.032 0.000 0.828 127 D CB 0.183 40.978 40.800 -0.008 0.000 1.035 127 D HN 0.311 nan 8.370 nan 0.000 0.495 128 K N -0.236 120.130 120.400 -0.057 0.000 2.575 128 K HA 0.457 4.776 4.320 -0.002 0.000 0.279 128 K C -0.746 175.798 176.600 -0.094 0.000 0.969 128 K CA -1.160 55.097 56.287 -0.050 0.000 0.868 128 K CB 1.311 33.805 32.500 -0.011 0.000 1.457 128 K HN 0.042 nan 8.250 nan 0.000 0.426 129 I N -0.251 120.266 120.570 -0.088 0.000 2.371 129 I HA 0.421 4.590 4.170 -0.002 0.000 0.290 129 I C -0.560 175.415 176.117 -0.236 0.000 1.028 129 I CA -0.814 60.404 61.300 -0.136 0.000 1.345 129 I CB 0.573 38.518 38.000 -0.092 0.000 1.407 129 I HN 0.484 nan 8.210 nan 0.000 0.501 130 I N 6.165 126.506 120.570 -0.382 0.000 2.312 130 I HA 0.243 4.412 4.170 -0.002 0.000 0.291 130 I C -0.008 175.823 176.117 -0.477 0.000 1.031 130 I CA 0.040 60.875 61.300 -0.774 0.000 1.293 130 I CB 1.038 38.603 38.000 -0.725 0.000 1.403 130 I HN 0.712 nan 8.210 nan 0.000 0.484 131 Q N 5.208 124.792 119.800 -0.360 0.000 2.325 131 Q HA 0.314 4.653 4.340 -0.002 0.000 0.270 131 Q C -0.649 175.378 176.000 0.044 0.000 1.020 131 Q CA -0.487 55.275 55.803 -0.069 0.000 0.785 131 Q CB 2.116 30.871 28.738 0.029 0.000 1.259 131 Q HN 0.619 nan 8.270 nan 0.000 0.452 132 T N 2.277 116.866 114.554 0.059 0.000 2.913 132 T HA 0.221 4.570 4.350 -0.002 0.000 0.287 132 T C -0.236 174.551 174.700 0.145 0.000 1.008 132 T CA -0.456 61.685 62.100 0.069 0.000 1.067 132 T CB 0.571 69.508 68.868 0.115 0.000 0.996 132 T HN 0.772 nan 8.240 nan 0.000 0.513 133 D N 1.244 121.678 120.400 0.055 0.000 2.478 133 D HA 0.321 4.960 4.640 -0.002 0.000 0.274 133 D C -0.937 175.310 176.300 -0.088 0.000 1.234 133 D CA -0.269 53.752 54.000 0.034 0.000 1.069 133 D CB 0.242 41.044 40.800 0.004 0.000 1.113 133 D HN 0.597 nan 8.370 nan 0.000 0.571 134 Y N -2.280 117.846 120.300 -0.289 0.000 2.562 134 Y HA 0.423 4.972 4.550 -0.002 0.000 0.345 134 Y C -1.133 174.653 175.900 -0.190 0.000 1.045 134 Y CA -0.807 57.043 58.100 -0.416 0.000 1.028 134 Y CB 2.507 40.427 38.460 -0.900 0.000 1.297 134 Y HN 0.358 nan 8.280 nan 0.000 0.463 135 T N 4.541 118.994 114.554 -0.167 0.000 2.758 135 T HA 0.386 4.735 4.350 -0.002 0.000 0.285 135 T C -1.025 173.755 174.700 0.133 0.000 0.981 135 T CA -0.532 61.569 62.100 0.003 0.000 0.965 135 T CB 0.694 69.583 68.868 0.035 0.000 0.927 135 T HN 0.381 nan 8.240 nan 0.000 0.448 136 V N 4.186 124.157 119.914 0.095 0.000 2.427 136 V HA 0.188 4.307 4.120 -0.002 0.000 0.268 136 V C 0.863 176.960 176.094 0.004 0.000 1.046 136 V CA -0.454 61.890 62.300 0.073 0.000 0.970 136 V CB 0.778 32.625 31.823 0.040 0.000 1.001 136 V HN 0.945 nan 8.190 nan 0.000 0.476 137 S N 4.617 120.313 115.700 -0.005 0.000 2.579 137 S HA 0.300 4.769 4.470 -0.002 0.000 0.275 137 S C 0.137 174.684 174.600 -0.089 0.000 1.345 137 S CA -0.280 57.850 58.200 -0.117 0.000 1.031 137 S CB 0.613 63.751 63.200 -0.104 0.000 0.892 137 S HN 0.676 nan 8.310 nan 0.000 0.529 138 I N 2.745 123.239 120.570 -0.127 0.000 2.436 138 I HA 0.141 4.310 4.170 -0.002 0.000 0.289 138 I C 0.016 176.103 176.117 -0.050 0.000 1.083 138 I CA 0.667 61.919 61.300 -0.081 0.000 1.372 138 I CB -0.032 37.913 38.000 -0.092 0.000 1.408 138 I HN 0.536 nan 8.210 nan 0.000 0.516 139 D N 5.613 126.000 120.400 -0.023 0.000 2.825 139 D HA 0.125 4.764 4.640 -0.002 0.000 0.327 139 D C -1.119 175.188 176.300 0.011 0.000 1.277 139 D CA -0.492 53.505 54.000 -0.004 0.000 0.950 139 D CB 1.414 42.217 40.800 0.004 0.000 1.438 139 D HN 0.406 nan 8.370 nan 0.000 0.526 140 E N 1.020 121.236 120.200 0.027 0.000 2.452 140 E HA 0.010 4.359 4.350 -0.002 0.000 0.261 140 E C -1.740 174.893 176.600 0.055 0.000 0.987 140 E CA -0.813 55.616 56.400 0.048 0.000 0.926 140 E CB 1.184 30.921 29.700 0.060 0.000 0.934 140 E HN 0.048 nan 8.360 nan 0.000 0.452 141 P HA -0.163 nan 4.420 nan 0.000 0.216 141 P C 0.966 178.242 177.300 -0.041 0.000 1.150 141 P CA 1.313 64.400 63.100 -0.020 0.000 0.843 141 P CB 0.039 31.699 31.700 -0.066 0.000 0.787 142 H N -0.700 118.369 119.070 -0.001 0.000 2.321 142 H HA -0.093 4.462 4.556 -0.002 0.000 0.300 142 H C 2.061 177.391 175.328 0.004 0.000 1.087 142 H CA 1.239 57.289 56.048 0.002 0.000 1.319 142 H CB -0.338 29.426 29.762 0.004 0.000 1.379 142 H HN 0.017 nan 8.280 nan 0.000 0.501 143 K N 1.212 121.692 120.400 0.133 0.000 2.044 143 K HA -0.154 4.165 4.320 -0.002 0.000 0.210 143 K C 2.275 178.902 176.600 0.045 0.000 1.049 143 K CA 1.308 57.638 56.287 0.072 0.000 0.927 143 K CB -0.387 32.145 32.500 0.054 0.000 0.713 143 K HN 0.293 nan 8.250 nan 0.000 0.443 144 M N -0.327 119.290 119.600 0.028 0.000 2.117 144 M HA -0.168 4.311 4.480 -0.002 0.000 0.262 144 M C 2.312 178.614 176.300 0.003 0.000 1.065 144 M CA 1.749 57.055 55.300 0.009 0.000 1.114 144 M CB -0.334 32.261 32.600 -0.008 0.000 1.361 144 M HN 0.150 nan 8.290 nan 0.000 0.408 145 A N 0.407 123.221 122.820 -0.010 0.000 1.898 145 A HA -0.016 4.303 4.320 -0.002 0.000 0.216 145 A C 2.391 179.980 177.584 0.008 0.000 1.181 145 A CA 1.774 53.802 52.037 -0.016 0.000 0.620 145 A CB -0.894 18.078 19.000 -0.047 0.000 0.819 145 A HN 0.484 nan 8.150 nan 0.000 0.442 146 A N 0.452 123.287 122.820 0.024 0.000 1.865 146 A HA -0.240 4.079 4.320 -0.002 0.000 0.217 146 A C 1.770 179.367 177.584 0.023 0.000 1.191 146 A CA 2.070 54.125 52.037 0.030 0.000 0.623 146 A CB -0.739 18.287 19.000 0.042 0.000 0.826 146 A HN 0.468 nan 8.150 nan 0.000 0.444 147 D N 0.093 120.508 120.400 0.026 0.000 2.104 147 D HA -0.091 4.548 4.640 -0.002 0.000 0.194 147 D C 2.233 178.544 176.300 0.018 0.000 0.994 147 D CA 1.674 55.690 54.000 0.027 0.000 0.830 147 D CB -0.626 40.201 40.800 0.046 0.000 0.959 147 D HN 0.438 nan 8.370 nan 0.000 0.452 148 A N 0.666 123.498 122.820 0.020 0.000 1.940 148 A HA -0.176 4.143 4.320 -0.002 0.000 0.219 148 A C 2.544 180.139 177.584 0.017 0.000 1.176 148 A CA 1.482 53.531 52.037 0.020 0.000 0.631 148 A CB -0.815 18.193 19.000 0.013 0.000 0.814 148 A HN 0.157 nan 8.150 nan 0.000 0.446 149 V N -0.359 119.563 119.914 0.013 0.000 2.237 149 V HA -0.315 3.804 4.120 -0.002 0.000 0.245 149 V C 2.717 178.815 176.094 0.007 0.000 1.046 149 V CA 2.438 64.745 62.300 0.012 0.000 1.007 149 V CB -0.863 30.967 31.823 0.012 0.000 0.638 149 V HN 0.711 nan 8.190 nan 0.000 0.445 150 Q N 0.054 119.854 119.800 0.000 0.000 2.156 150 Q HA -0.247 4.092 4.340 -0.002 0.000 0.211 150 Q C 1.875 177.862 176.000 -0.021 0.000 0.995 150 Q CA 2.319 58.114 55.803 -0.012 0.000 0.877 150 Q CB -0.574 28.153 28.738 -0.018 0.000 0.920 150 Q HN 0.686 nan 8.270 nan 0.000 0.416 151 I N -0.130 120.424 120.570 -0.027 0.000 2.226 151 I HA -0.277 3.891 4.170 -0.002 0.000 0.245 151 I C 2.433 178.607 176.117 0.095 0.000 1.100 151 I CA 1.507 62.798 61.300 -0.014 0.000 1.374 151 I CB -0.362 37.605 38.000 -0.054 0.000 1.057 151 I HN 0.256 nan 8.210 nan 0.000 0.413 152 K N 1.390 121.825 120.400 0.058 0.000 2.057 152 K HA -0.214 4.105 4.320 -0.002 0.000 0.207 152 K C 2.170 178.784 176.600 0.023 0.000 1.049 152 K CA 1.469 57.789 56.287 0.055 0.000 0.931 152 K CB 0.023 32.545 32.500 0.036 0.000 0.714 152 K HN 0.119 nan 8.250 nan 0.000 0.440 153 K N 0.309 120.714 120.400 0.008 0.000 2.057 153 K HA -0.088 4.231 4.320 -0.002 0.000 0.207 153 K C 1.622 178.201 176.600 -0.035 0.000 1.049 153 K CA 1.545 57.824 56.287 -0.013 0.000 0.931 153 K CB -0.031 32.461 32.500 -0.012 0.000 0.714 153 K HN 0.182 nan 8.250 nan 0.000 0.440 154 N N -0.470 118.211 118.700 -0.033 0.000 2.573 154 N HA -0.066 4.673 4.740 -0.002 0.000 0.187 154 N C 0.951 176.332 175.510 -0.216 0.000 1.107 154 N CA 1.264 54.261 53.050 -0.089 0.000 0.918 154 N CB 0.472 38.939 38.487 -0.034 0.000 0.966 154 N HN 0.457 nan 8.380 nan 0.000 0.448 155 G N -0.921 107.792 108.800 -0.145 0.000 2.179 155 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.220 155 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.220 155 G C -0.145 174.643 174.900 -0.187 0.000 0.990 155 G CA -0.570 44.422 45.100 -0.180 0.000 0.646 155 G HN 0.203 nan 8.290 nan 0.000 0.517 156 F N 1.651 121.588 119.950 -0.021 0.000 2.538 156 F HA 0.402 4.928 4.527 -0.002 0.000 0.371 156 F C 1.591 177.401 175.800 0.016 0.000 1.087 156 F CA 0.509 58.516 58.000 0.012 0.000 1.250 156 F CB 0.751 39.767 39.000 0.026 0.000 1.110 156 F HN 0.155 nan 8.300 nan 0.000 0.570 157 E N 2.802 123.127 120.200 0.208 0.000 2.474 157 E HA 0.226 4.575 4.350 -0.002 0.000 0.195 157 E C -0.300 176.371 176.600 0.119 0.000 1.039 157 E CA 0.266 56.739 56.400 0.122 0.000 0.881 157 E CB 0.408 30.155 29.700 0.078 0.000 0.970 157 E HN 0.430 nan 8.360 nan 0.000 0.486 158 I N 1.712 122.374 120.570 0.153 0.000 2.512 158 I HA 0.353 4.522 4.170 -0.002 0.000 0.287 158 I C -0.664 175.501 176.117 0.080 0.000 1.069 158 I CA -0.653 60.706 61.300 0.098 0.000 1.056 158 I CB 1.979 40.037 38.000 0.096 0.000 1.229 158 I HN -0.143 nan 8.210 nan 0.000 0.429 159 I N 5.426 126.021 120.570 0.041 0.000 2.441 159 I HA 0.388 4.557 4.170 -0.002 0.000 0.295 159 I C -0.232 175.882 176.117 -0.005 0.000 0.994 159 I CA -0.734 60.585 61.300 0.031 0.000 1.144 159 I CB 2.066 40.087 38.000 0.036 0.000 1.314 159 I HN 0.511 nan 8.210 nan 0.000 0.445 160 K N 6.088 126.485 120.400 -0.005 0.000 2.339 160 K HA 0.577 4.896 4.320 -0.002 0.000 0.264 160 K C -1.506 175.085 176.600 -0.016 0.000 0.986 160 K CA -0.477 55.795 56.287 -0.025 0.000 0.866 160 K CB 1.437 33.920 32.500 -0.029 0.000 1.103 160 K HN 0.427 nan 8.250 nan 0.000 0.441 161 V N 4.900 124.797 119.914 -0.028 0.000 2.398 161 V HA 0.273 4.392 4.120 -0.002 0.000 0.286 161 V C -0.202 175.862 176.094 -0.050 0.000 1.026 161 V CA -1.009 61.274 62.300 -0.029 0.000 0.868 161 V CB 1.337 33.145 31.823 -0.025 0.000 0.982 161 V HN 0.666 nan 8.190 nan 0.000 0.443 162 K N 4.705 125.063 120.400 -0.070 0.000 2.292 162 K HA 0.363 4.682 4.320 -0.002 0.000 0.290 162 K C -0.091 176.452 176.600 -0.096 0.000 1.083 162 K CA 0.071 56.292 56.287 -0.110 0.000 0.918 162 K CB 1.229 33.632 32.500 -0.162 0.000 1.089 162 K HN 0.666 nan 8.250 nan 0.000 0.473 163 V N -1.107 118.738 119.914 -0.115 0.000 3.369 163 V HA 0.935 5.054 4.120 -0.002 0.000 0.301 163 V C 0.870 176.822 176.094 -0.237 0.000 1.184 163 V CA -0.138 62.114 62.300 -0.079 0.000 1.013 163 V CB 1.457 33.321 31.823 0.069 0.000 1.230 163 V HN 0.787 nan 8.190 nan 0.000 0.464 164 G N -1.705 106.969 108.800 -0.211 0.000 2.321 164 G HA2 0.162 4.121 3.960 -0.002 0.000 0.174 164 G HA3 0.162 4.121 3.960 -0.002 0.000 0.174 164 G C 0.329 175.209 174.900 -0.033 0.000 1.008 164 G CA 0.123 44.965 45.100 -0.430 0.000 0.739 164 G HN 1.493 nan 8.290 nan 0.000 0.502 165 G N 0.607 109.501 108.800 0.157 0.000 2.531 165 G HA2 0.628 4.587 3.960 -0.002 0.000 0.253 165 G HA3 0.628 4.587 3.960 -0.002 0.000 0.253 165 G C 0.856 175.908 174.900 0.254 0.000 1.439 165 G CA 0.661 45.857 45.100 0.160 0.000 1.056 165 G HN 1.472 nan 8.290 nan 0.000 0.555 166 S N -0.942 114.846 115.700 0.147 0.000 2.579 166 S HA 0.077 4.546 4.470 -0.002 0.000 0.275 166 S C 1.411 176.054 174.600 0.072 0.000 1.345 166 S CA 0.292 58.555 58.200 0.104 0.000 1.031 166 S CB 1.481 64.714 63.200 0.056 0.000 0.892 166 S HN 0.776 nan 8.310 nan 0.000 0.529 167 K N 1.307 121.697 120.400 -0.017 0.000 2.074 167 K HA -0.245 4.074 4.320 -0.002 0.000 0.209 167 K C 1.982 178.547 176.600 -0.058 0.000 1.048 167 K CA 1.927 58.147 56.287 -0.112 0.000 0.926 167 K CB -0.347 32.059 32.500 -0.157 0.000 0.713 167 K HN 0.848 nan 8.250 nan 0.000 0.444 168 E N 0.234 120.418 120.200 -0.027 0.000 2.033 168 E HA -0.232 4.117 4.350 -0.002 0.000 0.199 168 E C 2.096 178.692 176.600 -0.007 0.000 1.011 168 E CA 1.465 57.856 56.400 -0.015 0.000 0.815 168 E CB -0.113 29.585 29.700 -0.003 0.000 0.755 168 E HN 0.233 nan 8.360 nan 0.000 0.451 169 L N 1.522 122.753 121.223 0.012 0.000 2.046 169 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 169 L C 1.680 178.559 176.870 0.015 0.000 1.077 169 L CA 1.916 56.767 54.840 0.018 0.000 0.747 169 L CB -0.492 41.588 42.059 0.036 0.000 0.896 169 L HN 0.091 nan 8.230 nan 0.000 0.432 170 D N -1.284 119.145 120.400 0.048 0.000 2.178 170 D HA -0.132 4.507 4.640 -0.002 0.000 0.201 170 D C 2.295 178.582 176.300 -0.021 0.000 0.980 170 D CA 1.233 55.273 54.000 0.068 0.000 0.842 170 D CB -0.011 40.920 40.800 0.218 0.000 0.948 170 D HN 0.235 nan 8.370 nan 0.000 0.472 171 V N 0.517 120.396 119.914 -0.058 0.000 2.407 171 V HA -0.146 3.973 4.120 -0.002 0.000 0.245 171 V C 2.377 178.373 176.094 -0.165 0.000 1.041 171 V CA 1.291 63.514 62.300 -0.129 0.000 1.040 171 V CB -0.346 31.432 31.823 -0.075 0.000 0.671 171 V HN 0.181 nan 8.190 nan 0.000 0.455 172 E N 0.340 120.486 120.200 -0.091 0.000 2.085 172 E HA -0.261 4.088 4.350 -0.002 0.000 0.194 172 E C 2.435 178.963 176.600 -0.121 0.000 0.994 172 E CA 1.430 57.778 56.400 -0.087 0.000 0.801 172 E CB 0.000 29.673 29.700 -0.046 0.000 0.743 172 E HN 0.516 nan 8.360 nan 0.000 0.453 173 R N 0.094 120.534 120.500 -0.100 0.000 2.082 173 R HA -0.157 4.182 4.340 -0.002 0.000 0.234 173 R C 2.450 178.663 176.300 -0.144 0.000 1.136 173 R CA 1.677 57.719 56.100 -0.096 0.000 0.935 173 R CB -0.343 29.927 30.300 -0.050 0.000 0.842 173 R HN 0.245 nan 8.270 nan 0.000 0.430 174 I N 0.876 121.325 120.570 -0.201 0.000 2.208 174 I HA -0.289 3.880 4.170 -0.002 0.000 0.245 174 I C 2.501 178.372 176.117 -0.410 0.000 1.097 174 I CA 1.445 62.569 61.300 -0.292 0.000 1.363 174 I CB -1.020 36.760 38.000 -0.367 0.000 1.051 174 I HN 0.260 nan 8.210 nan 0.000 0.413 175 R N 0.588 120.766 120.500 -0.536 0.000 2.070 175 R HA -0.159 4.180 4.340 -0.002 0.000 0.232 175 R C 2.421 178.668 176.300 -0.088 0.000 1.138 175 R CA 1.498 57.406 56.100 -0.320 0.000 0.936 175 R CB -0.150 30.067 30.300 -0.138 0.000 0.839 175 R HN 0.185 nan 8.270 nan 0.000 0.429 176 M N 0.325 119.856 119.600 -0.114 0.000 2.106 176 M HA -0.228 4.251 4.480 -0.002 0.000 0.259 176 M C 2.339 178.596 176.300 -0.071 0.000 1.068 176 M CA 1.683 56.922 55.300 -0.102 0.000 1.100 176 M CB -0.395 32.102 32.600 -0.170 0.000 1.351 176 M HN 0.289 nan 8.290 nan 0.000 0.404 177 I N -0.804 119.722 120.570 -0.074 0.000 2.202 177 I HA -0.277 3.892 4.170 -0.002 0.000 0.242 177 I C 2.629 178.741 176.117 -0.009 0.000 1.091 177 I CA 1.064 62.340 61.300 -0.041 0.000 1.368 177 I CB -0.403 37.570 38.000 -0.045 0.000 1.058 177 I HN 0.208 nan 8.210 nan 0.000 0.410 178 R N 1.459 121.962 120.500 0.006 0.000 2.091 178 R HA -0.213 4.126 4.340 -0.002 0.000 0.238 178 R C 2.048 178.389 176.300 0.067 0.000 1.136 178 R CA 1.850 57.993 56.100 0.071 0.000 0.959 178 R CB -0.484 29.937 30.300 0.201 0.000 0.856 178 R HN 0.611 nan 8.270 nan 0.000 0.437 179 E N -1.530 118.705 120.200 0.058 0.000 2.435 179 E HA 0.025 4.374 4.350 -0.002 0.000 0.195 179 E C 0.851 177.463 176.600 0.020 0.000 1.029 179 E CA 0.832 57.258 56.400 0.043 0.000 0.865 179 E CB 0.155 29.883 29.700 0.046 0.000 0.833 179 E HN 0.257 nan 8.360 nan 0.000 0.510 180 A N 0.417 123.243 122.820 0.010 0.000 2.390 180 A HA 0.629 4.948 4.320 -0.002 0.000 0.232 180 A C 1.566 179.157 177.584 0.011 0.000 1.233 180 A CA 0.390 52.430 52.037 0.006 0.000 0.907 180 A CB 0.425 19.421 19.000 -0.007 0.000 0.967 180 A HN 0.340 nan 8.150 nan 0.000 0.512 181 A N -1.992 120.838 122.820 0.016 0.000 2.644 181 A HA 0.562 4.881 4.320 -0.002 0.000 0.193 181 A C 0.987 178.585 177.584 0.022 0.000 1.464 181 A CA 0.951 52.999 52.037 0.018 0.000 1.095 181 A CB 0.002 19.013 19.000 0.018 0.000 1.405 181 A HN 2.078 nan 8.150 nan 0.000 0.558 182 G N -0.556 108.259 108.800 0.026 0.000 2.423 182 G HA2 0.169 4.128 3.960 -0.002 0.000 0.684 182 G HA3 0.169 4.128 3.960 -0.002 0.000 0.684 182 G C -0.832 174.087 174.900 0.032 0.000 1.309 182 G CA 0.096 45.211 45.100 0.025 0.000 0.950 182 G HN -0.020 nan 8.290 nan 0.000 0.587 183 D N -0.603 119.813 120.400 0.026 0.000 2.433 183 D HA 0.185 4.824 4.640 -0.002 0.000 0.211 183 D C 2.341 178.654 176.300 0.021 0.000 1.114 183 D CA 1.123 55.139 54.000 0.027 0.000 0.837 183 D CB 0.622 41.433 40.800 0.017 0.000 0.984 183 D HN 0.524 nan 8.370 nan 0.000 0.505 184 S N -0.082 115.629 115.700 0.019 0.000 2.441 184 S HA 0.081 4.550 4.470 -0.002 0.000 0.224 184 S C 1.116 175.729 174.600 0.022 0.000 1.043 184 S CA -0.350 57.860 58.200 0.017 0.000 0.948 184 S CB 0.209 63.418 63.200 0.014 0.000 0.810 184 S HN 0.200 nan 8.310 nan 0.000 0.504 185 I N 3.946 124.531 120.570 0.025 0.000 2.662 185 I HA 0.043 4.212 4.170 -0.002 0.000 0.285 185 I C 0.534 176.666 176.117 0.026 0.000 1.161 185 I CA 0.093 61.412 61.300 0.031 0.000 1.415 185 I CB 0.779 38.800 38.000 0.036 0.000 1.385 185 I HN 0.288 nan 8.210 nan 0.000 0.552 186 T N 7.960 122.530 114.554 0.027 0.000 2.870 186 T HA 0.403 4.752 4.350 -0.002 0.000 0.300 186 T C -0.532 174.163 174.700 -0.008 0.000 0.989 186 T CA -0.607 61.498 62.100 0.009 0.000 1.139 186 T CB 0.371 69.249 68.868 0.017 0.000 0.920 186 T HN 0.444 nan 8.240 nan 0.000 0.537 187 L N 2.812 124.014 121.223 -0.036 0.000 2.401 187 L HA 0.832 5.170 4.340 -0.002 0.000 0.266 187 L C -0.437 176.356 176.870 -0.129 0.000 0.991 187 L CA -1.281 53.525 54.840 -0.057 0.000 0.818 187 L CB 1.810 43.855 42.059 -0.022 0.000 1.321 187 L HN 0.889 nan 8.230 nan 0.000 0.413 188 R N 2.846 123.250 120.500 -0.161 0.000 2.807 188 R HA 0.960 5.299 4.340 -0.002 0.000 0.276 188 R C -0.884 175.351 176.300 -0.108 0.000 0.979 188 R CA -0.882 55.068 56.100 -0.250 0.000 0.928 188 R CB 2.280 32.291 30.300 -0.481 0.000 1.191 188 R HN 0.923 nan 8.270 nan 0.000 0.471 189 I N -1.688 118.848 120.570 -0.057 0.000 2.957 189 I HA 0.648 4.817 4.170 -0.002 0.000 0.310 189 I C -1.343 174.763 176.117 -0.018 0.000 1.063 189 I CA -0.930 60.361 61.300 -0.017 0.000 1.033 189 I CB 2.585 40.604 38.000 0.033 0.000 1.230 189 I HN 0.582 nan 8.210 nan 0.000 0.447 190 D N 2.667 123.022 120.400 -0.074 0.000 2.763 190 D HA 0.550 5.189 4.640 -0.002 0.000 0.235 190 D C -0.083 176.073 176.300 -0.240 0.000 1.334 190 D CA -0.328 53.596 54.000 -0.127 0.000 0.950 190 D CB 2.373 43.115 40.800 -0.097 0.000 1.433 190 D HN 0.760 nan 8.370 nan 0.000 0.580 191 A N 3.428 126.021 122.820 -0.377 0.000 2.169 191 A HA 0.128 4.447 4.320 -0.002 0.000 0.210 191 A C 0.775 178.112 177.584 -0.412 0.000 1.168 191 A CA 0.035 51.695 52.037 -0.629 0.000 0.813 191 A CB -0.185 18.073 19.000 -1.236 0.000 0.861 191 A HN 0.679 nan 8.150 nan 0.000 0.481 192 N N 0.333 118.874 118.700 -0.264 0.000 2.705 192 N HA -0.236 4.503 4.740 -0.002 0.000 0.255 192 N C -0.364 175.056 175.510 -0.151 0.000 1.008 192 N CA 1.303 54.251 53.050 -0.170 0.000 0.742 192 N CB -1.475 36.934 38.487 -0.130 0.000 0.906 192 N HN 0.765 nan 8.380 nan 0.000 0.541 193 Q N -3.875 115.828 119.800 -0.161 0.000 2.460 193 Q HA -0.239 4.100 4.340 -0.002 0.000 0.248 193 Q C 1.351 177.280 176.000 -0.118 0.000 0.847 193 Q CA 1.094 56.839 55.803 -0.096 0.000 1.214 193 Q CB -1.768 26.954 28.738 -0.027 0.000 1.523 193 Q HN 0.683 nan 8.270 nan 0.000 0.602 194 G N -0.451 108.183 108.800 -0.276 0.000 2.408 194 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.217 194 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.217 194 G C 0.196 175.043 174.900 -0.089 0.000 1.150 194 G CA 0.326 45.269 45.100 -0.263 0.000 0.776 194 G HN 0.250 nan 8.290 nan 0.000 0.542 195 W N 1.354 122.662 121.300 0.013 0.000 2.375 195 W HA 0.581 5.240 4.660 -0.002 0.000 0.336 195 W C 0.780 177.309 176.519 0.015 0.000 1.160 195 W CA -1.582 55.770 57.345 0.012 0.000 1.266 195 W CB 0.346 29.811 29.460 0.009 0.000 1.195 195 W HN 0.118 nan 8.180 nan 0.000 0.599 196 S N -0.140 115.713 115.700 0.254 0.000 2.600 196 S HA 0.153 4.622 4.470 -0.002 0.000 0.265 196 S C 0.836 175.522 174.600 0.143 0.000 1.325 196 S CA -0.659 57.630 58.200 0.148 0.000 1.002 196 S CB 1.046 64.302 63.200 0.093 0.000 0.921 196 S HN 0.257 nan 8.310 nan 0.000 0.554 197 V N 1.033 121.004 119.914 0.095 0.000 2.332 197 V HA -0.153 3.966 4.120 -0.002 0.000 0.248 197 V C 2.836 178.956 176.094 0.044 0.000 1.055 197 V CA 2.418 64.764 62.300 0.076 0.000 1.038 197 V CB -1.266 30.586 31.823 0.048 0.000 0.651 197 V HN 0.913 nan 8.190 nan 0.000 0.450 198 E N 0.754 120.969 120.200 0.025 0.000 2.013 198 E HA -0.209 4.140 4.350 -0.002 0.000 0.202 198 E C 2.372 178.944 176.600 -0.046 0.000 1.018 198 E CA 2.396 58.792 56.400 -0.006 0.000 0.834 198 E CB -1.006 28.695 29.700 0.001 0.000 0.770 198 E HN 0.588 nan 8.360 nan 0.000 0.459 199 T N 0.872 115.399 114.554 -0.046 0.000 2.803 199 T HA -0.180 4.169 4.350 -0.002 0.000 0.269 199 T C 1.734 176.231 174.700 -0.339 0.000 1.052 199 T CA 1.542 63.551 62.100 -0.151 0.000 1.136 199 T CB -0.461 68.362 68.868 -0.075 0.000 0.864 199 T HN 0.337 nan 8.240 nan 0.000 0.467 200 A N 1.446 124.170 122.820 -0.160 0.000 1.845 200 A HA -0.043 4.276 4.320 -0.002 0.000 0.215 200 A C 2.270 179.702 177.584 -0.253 0.000 1.195 200 A CA 1.402 53.329 52.037 -0.184 0.000 0.616 200 A CB -0.867 18.262 19.000 0.214 0.000 0.832 200 A HN 0.500 nan 8.150 nan 0.000 0.443 201 I N -0.292 120.212 120.570 -0.110 0.000 2.264 201 I HA -0.294 3.875 4.170 -0.002 0.000 0.248 201 I C 2.523 178.560 176.117 -0.133 0.000 1.111 201 I CA 1.775 63.022 61.300 -0.088 0.000 1.382 201 I CB -0.424 37.551 38.000 -0.042 0.000 1.060 201 I HN 0.449 nan 8.210 nan 0.000 0.418 202 E N 0.109 120.209 120.200 -0.168 0.000 2.047 202 E HA -0.162 4.187 4.350 -0.002 0.000 0.191 202 E C 2.182 178.653 176.600 -0.215 0.000 0.987 202 E CA 1.811 58.115 56.400 -0.160 0.000 0.799 202 E CB -0.112 29.502 29.700 -0.144 0.000 0.752 202 E HN 0.457 nan 8.360 nan 0.000 0.449 203 T N 1.448 115.775 114.554 -0.379 0.000 2.821 203 T HA -0.059 4.290 4.350 -0.002 0.000 0.267 203 T C 1.914 176.419 174.700 -0.325 0.000 1.046 203 T CA 0.624 62.455 62.100 -0.449 0.000 1.139 203 T CB -0.071 68.261 68.868 -0.894 0.000 0.871 203 T HN 0.072 nan 8.240 nan 0.000 0.454 204 L N 1.360 122.397 121.223 -0.310 0.000 2.201 204 L HA -0.076 4.263 4.340 -0.002 0.000 0.212 204 L C 2.963 179.800 176.870 -0.056 0.000 1.105 204 L CA 1.371 56.133 54.840 -0.131 0.000 0.775 204 L CB -0.796 41.226 42.059 -0.061 0.000 0.913 204 L HN 0.475 nan 8.230 nan 0.000 0.440 205 T N -2.952 111.561 114.554 -0.068 0.000 2.937 205 T HA -0.091 4.258 4.350 -0.002 0.000 0.260 205 T C 1.813 176.504 174.700 -0.015 0.000 1.051 205 T CA 0.401 62.481 62.100 -0.033 0.000 1.141 205 T CB -0.415 68.431 68.868 -0.036 0.000 0.879 205 T HN 0.162 nan 8.240 nan 0.000 0.459 206 L N 0.101 121.305 121.223 -0.032 0.000 2.353 206 L HA 0.154 4.493 4.340 -0.002 0.000 0.220 206 L C 2.146 179.075 176.870 0.099 0.000 1.133 206 L CA 0.880 55.725 54.840 0.010 0.000 0.798 206 L CB -0.264 41.777 42.059 -0.029 0.000 0.922 206 L HN 0.308 nan 8.230 nan 0.000 0.445 207 L N -1.662 119.610 121.223 0.081 0.000 2.556 207 L HA -0.008 4.331 4.340 -0.002 0.000 0.226 207 L C 2.263 179.263 176.870 0.217 0.000 1.089 207 L CA 0.098 55.048 54.840 0.183 0.000 0.864 207 L CB -0.101 41.996 42.059 0.064 0.000 1.067 207 L HN 0.217 nan 8.230 nan 0.000 0.477 208 E N 1.721 121.980 120.200 0.099 0.000 2.097 208 E HA -0.230 4.119 4.350 -0.002 0.000 0.196 208 E C -0.627 175.992 176.600 0.031 0.000 1.000 208 E CA 1.642 58.076 56.400 0.056 0.000 0.804 208 E CB -0.571 29.140 29.700 0.019 0.000 0.740 208 E HN 0.304 nan 8.360 nan 0.000 0.454 209 P HA -0.187 nan 4.420 nan 0.000 0.217 209 P C 0.461 177.624 177.300 -0.227 0.000 1.148 209 P CA 1.386 64.380 63.100 -0.175 0.000 0.828 209 P CB -0.340 31.166 31.700 -0.323 0.000 0.783 210 Y N -0.844 119.448 120.300 -0.013 0.000 2.553 210 Y HA 0.080 4.630 4.550 -0.001 0.000 0.303 210 Y C 0.776 176.668 175.900 -0.013 0.000 1.194 210 Y CA 0.070 58.163 58.100 -0.012 0.000 1.305 210 Y CB -1.306 37.148 38.460 -0.011 0.000 1.045 210 Y HN -0.004 nan 8.280 nan 0.000 0.514 211 N N 1.216 119.965 118.700 0.082 0.000 2.608 211 N HA -0.225 4.514 4.740 -0.002 0.000 0.273 211 N C -0.950 174.584 175.510 0.039 0.000 1.133 211 N CA 0.545 53.620 53.050 0.042 0.000 0.726 211 N CB -1.269 37.231 38.487 0.021 0.000 0.890 211 N HN 0.574 nan 8.380 nan 0.000 0.548 212 I N -1.170 119.420 120.570 0.034 0.000 2.460 212 I HA 0.395 4.564 4.170 -0.002 0.000 0.298 212 I C 1.371 177.456 176.117 -0.054 0.000 0.989 212 I CA -0.616 60.680 61.300 -0.007 0.000 1.173 212 I CB 1.773 39.780 38.000 0.012 0.000 1.338 212 I HN 0.393 nan 8.210 nan 0.000 0.456 213 Q N 3.230 122.938 119.800 -0.154 0.000 2.046 213 Q HA -0.040 4.299 4.340 -0.002 0.000 0.200 213 Q C -0.572 175.292 176.000 -0.225 0.000 0.975 213 Q CA 1.824 57.486 55.803 -0.235 0.000 0.836 213 Q CB 0.058 28.549 28.738 -0.412 0.000 0.896 213 Q HN 0.952 nan 8.270 nan 0.000 0.428 214 H N -3.852 115.149 119.070 -0.115 0.000 2.987 214 H HA 0.395 4.950 4.556 -0.002 0.000 0.316 214 H C -1.890 173.399 175.328 -0.065 0.000 1.380 214 H CA -1.411 54.575 56.048 -0.103 0.000 1.160 214 H CB 0.633 30.286 29.762 -0.181 0.000 1.865 214 H HN 0.087 nan 8.280 nan 0.000 0.521 215 C N 1.787 121.197 119.300 0.184 0.000 2.369 215 C HA 0.537 4.996 4.460 -0.002 0.000 0.322 215 C C -0.393 174.647 174.990 0.084 0.000 1.258 215 C CA -0.207 58.892 59.018 0.134 0.000 1.487 215 C CB -0.107 27.735 27.740 0.171 0.000 2.165 215 C HN 0.856 nan 8.230 nan 0.000 0.483 216 E N 2.538 122.758 120.200 0.033 0.000 2.259 216 E HA 0.263 4.612 4.350 -0.002 0.000 0.281 216 E C -0.197 176.369 176.600 -0.056 0.000 1.027 216 E CA 0.135 56.520 56.400 -0.026 0.000 0.838 216 E CB 0.757 30.425 29.700 -0.053 0.000 1.066 216 E HN 0.754 nan 8.360 nan 0.000 0.401 217 E N 2.871 123.054 120.200 -0.030 0.000 2.359 217 E HA -0.192 4.157 4.350 -0.002 0.000 0.157 217 E C -1.939 174.614 176.600 -0.079 0.000 1.718 217 E CA -0.018 56.362 56.400 -0.033 0.000 0.620 217 E CB -0.073 29.594 29.700 -0.056 0.000 1.057 217 E HN 0.325 nan 8.360 nan 0.000 0.322 218 P HA -0.060 nan 4.420 nan 0.000 0.220 218 P C 0.580 177.916 177.300 0.060 0.000 1.152 218 P CA 1.404 64.521 63.100 0.029 0.000 0.812 218 P CB 0.136 32.030 31.700 0.323 0.000 0.792 219 V N -4.243 115.719 119.914 0.080 0.000 3.155 219 V HA 0.605 4.724 4.120 -0.002 0.000 0.313 219 V C 0.231 176.358 176.094 0.056 0.000 1.162 219 V CA -1.424 60.930 62.300 0.090 0.000 1.048 219 V CB 1.011 32.908 31.823 0.124 0.000 1.092 219 V HN -0.026 nan 8.190 nan 0.000 0.447 220 S N 1.015 116.752 115.700 0.061 0.000 2.642 220 S HA -0.013 4.456 4.470 -0.002 0.000 0.308 220 S C 1.517 176.169 174.600 0.087 0.000 1.255 220 S CA 0.679 58.915 58.200 0.061 0.000 1.057 220 S CB 0.129 63.367 63.200 0.063 0.000 0.785 220 S HN 1.117 nan 8.310 nan 0.000 0.500 221 R N 4.061 124.611 120.500 0.083 0.000 2.200 221 R HA -0.122 4.217 4.340 -0.002 0.000 0.234 221 R C 1.032 177.443 176.300 0.184 0.000 1.127 221 R CA 1.578 57.745 56.100 0.111 0.000 0.989 221 R CB -0.618 29.724 30.300 0.069 0.000 0.869 221 R HN 0.562 nan 8.270 nan 0.000 0.459 222 N N 1.066 119.853 118.700 0.146 0.000 2.396 222 N HA -0.016 4.723 4.740 -0.002 0.000 0.180 222 N C 0.912 176.499 175.510 0.127 0.000 1.028 222 N CA 0.853 53.995 53.050 0.154 0.000 0.893 222 N CB 0.127 38.670 38.487 0.094 0.000 0.967 222 N HN 0.322 nan 8.380 nan 0.000 0.440 223 L N 1.370 122.652 121.223 0.098 0.000 3.034 223 L HA 0.191 4.529 4.340 -0.002 0.000 0.245 223 L C 0.940 177.814 176.870 0.007 0.000 1.295 223 L CA -0.409 54.438 54.840 0.011 0.000 1.068 223 L CB -0.433 41.643 42.059 0.028 0.000 1.426 223 L HN 0.120 nan 8.230 nan 0.000 0.531 224 Y N -1.290 119.036 120.300 0.044 0.000 2.403 224 Y HA -0.180 4.369 4.550 -0.002 0.000 0.291 224 Y C 2.388 178.319 175.900 0.050 0.000 1.143 224 Y CA 1.109 59.238 58.100 0.049 0.000 1.257 224 Y CB -1.152 37.338 38.460 0.049 0.000 0.984 224 Y HN 0.310 nan 8.280 nan 0.000 0.550 225 T N -2.215 111.979 114.554 -0.601 0.000 2.995 225 T HA 0.100 4.449 4.350 -0.002 0.000 0.269 225 T C 1.800 176.417 174.700 -0.138 0.000 1.091 225 T CA 0.698 62.550 62.100 -0.414 0.000 1.128 225 T CB -0.490 68.103 68.868 -0.458 0.000 0.891 225 T HN 0.486 nan 8.240 nan 0.000 0.492 226 A N 0.614 123.384 122.820 -0.084 0.000 2.251 226 A HA 0.464 4.783 4.320 -0.002 0.000 0.209 226 A C 2.168 179.767 177.584 0.026 0.000 1.187 226 A CA -0.026 52.000 52.037 -0.017 0.000 0.823 226 A CB -0.670 18.328 19.000 -0.003 0.000 0.846 226 A HN 0.518 nan 8.150 nan 0.000 0.486 227 L N -0.187 121.067 121.223 0.051 0.000 2.017 227 L HA -0.112 4.227 4.340 -0.002 0.000 0.208 227 L C -0.504 176.406 176.870 0.067 0.000 1.073 227 L CA 1.477 56.367 54.840 0.083 0.000 0.745 227 L CB -1.329 40.807 42.059 0.128 0.000 0.894 227 L HN 0.218 nan 8.230 nan 0.000 0.432 228 P HA -0.222 nan 4.420 nan 0.000 0.216 228 P C 1.401 178.722 177.300 0.035 0.000 1.150 228 P CA 1.393 64.522 63.100 0.048 0.000 0.837 228 P CB -0.037 31.689 31.700 0.044 0.000 0.786 229 K N 0.046 120.463 120.400 0.027 0.000 2.057 229 K HA -0.133 4.186 4.320 -0.002 0.000 0.207 229 K C 1.971 178.587 176.600 0.026 0.000 1.049 229 K CA 1.416 57.715 56.287 0.021 0.000 0.931 229 K CB -0.519 31.989 32.500 0.014 0.000 0.714 229 K HN 0.086 nan 8.250 nan 0.000 0.440 230 I N 0.499 121.091 120.570 0.037 0.000 2.252 230 I HA -0.233 3.936 4.170 -0.002 0.000 0.245 230 I C 2.745 178.887 176.117 0.042 0.000 1.102 230 I CA 0.887 62.213 61.300 0.043 0.000 1.385 230 I CB -0.376 37.665 38.000 0.067 0.000 1.064 230 I HN 0.244 nan 8.210 nan 0.000 0.414 231 R N 1.155 121.682 120.500 0.045 0.000 2.105 231 R HA -0.225 4.114 4.340 -0.002 0.000 0.239 231 R C 2.171 178.488 176.300 0.028 0.000 1.135 231 R CA 1.762 57.886 56.100 0.039 0.000 0.967 231 R CB -0.061 30.262 30.300 0.039 0.000 0.861 231 R HN 0.482 nan 8.270 nan 0.000 0.442 232 Q N -1.039 118.775 119.800 0.024 0.000 2.212 232 Q HA 0.045 4.384 4.340 -0.002 0.000 0.199 232 Q C 1.891 177.899 176.000 0.013 0.000 0.950 232 Q CA 1.050 56.863 55.803 0.017 0.000 0.863 232 Q CB 0.235 28.982 28.738 0.015 0.000 0.944 232 Q HN 0.384 nan 8.270 nan 0.000 0.465 233 A N -0.309 122.518 122.820 0.012 0.000 2.119 233 A HA 0.017 4.336 4.320 -0.002 0.000 0.216 233 A C 0.664 178.251 177.584 0.004 0.000 1.152 233 A CA 0.232 52.272 52.037 0.005 0.000 0.708 233 A CB 0.127 19.129 19.000 0.003 0.000 0.805 233 A HN 0.332 nan 8.150 nan 0.000 0.460 234 C N -1.823 117.484 119.300 0.012 0.000 2.455 234 C HA 0.601 5.060 4.460 -0.002 0.000 0.320 234 C C 1.503 176.504 174.990 0.019 0.000 1.226 234 C CA -0.723 58.303 59.018 0.014 0.000 1.569 234 C CB 1.498 29.251 27.740 0.021 0.000 2.200 234 C HN 0.682 nan 8.230 nan 0.000 0.491 235 R N 1.343 121.852 120.500 0.016 0.000 2.066 235 R HA 0.244 4.583 4.340 -0.002 0.000 0.224 235 R C 0.519 176.835 176.300 0.026 0.000 1.122 235 R CA 0.764 56.875 56.100 0.017 0.000 0.974 235 R CB -0.156 30.151 30.300 0.011 0.000 0.871 235 R HN 0.765 nan 8.270 nan 0.000 0.435 236 I N 3.422 124.012 120.570 0.033 0.000 2.828 236 I HA -0.049 4.120 4.170 -0.002 0.000 0.292 236 I C -1.954 174.196 176.117 0.055 0.000 1.206 236 I CA -1.232 60.095 61.300 0.045 0.000 1.420 236 I CB 0.280 38.315 38.000 0.058 0.000 1.368 236 I HN 0.072 nan 8.210 nan 0.000 0.556 237 P HA 0.169 nan 4.420 nan 0.000 0.271 237 P C -0.598 176.745 177.300 0.070 0.000 1.218 237 P CA -0.145 62.990 63.100 0.057 0.000 0.780 237 P CB 0.508 32.245 31.700 0.062 0.000 0.901 238 I N -0.546 120.052 120.570 0.046 0.000 2.441 238 I HA 0.633 4.802 4.170 -0.002 0.000 0.295 238 I C -0.597 175.519 176.117 -0.002 0.000 0.994 238 I CA -1.209 60.120 61.300 0.048 0.000 1.144 238 I CB 1.935 39.979 38.000 0.074 0.000 1.314 238 I HN 0.229 nan 8.210 nan 0.000 0.445 239 M N 5.892 125.473 119.600 -0.031 0.000 2.227 239 M HA 0.688 5.167 4.480 -0.002 0.000 0.335 239 M C -0.666 175.637 176.300 0.005 0.000 1.053 239 M CA -0.439 54.814 55.300 -0.078 0.000 0.973 239 M CB 1.581 34.017 32.600 -0.273 0.000 1.623 239 M HN 0.904 nan 8.290 nan 0.000 0.434 240 A N 3.794 126.672 122.820 0.096 0.000 2.362 240 A HA 0.287 4.606 4.320 -0.002 0.000 0.276 240 A C -0.196 177.421 177.584 0.055 0.000 1.153 240 A CA -0.358 51.745 52.037 0.111 0.000 0.813 240 A CB 0.306 19.428 19.000 0.202 0.000 1.081 240 A HN 0.977 nan 8.150 nan 0.000 0.507 241 D N 1.343 121.740 120.400 -0.004 0.000 2.949 241 D HA 0.001 4.639 4.640 -0.002 0.000 0.247 241 D C 1.327 177.598 176.300 -0.049 0.000 1.552 241 D CA 0.520 54.492 54.000 -0.047 0.000 1.231 241 D CB -0.123 40.625 40.800 -0.086 0.000 0.990 241 D HN 0.493 nan 8.370 nan 0.000 0.270 242 E N 0.257 120.431 120.200 -0.042 0.000 2.187 242 E HA -0.094 4.255 4.350 -0.002 0.000 0.199 242 E C 2.009 178.595 176.600 -0.023 0.000 1.004 242 E CA 1.251 57.638 56.400 -0.022 0.000 0.813 242 E CB -0.123 29.571 29.700 -0.009 0.000 0.736 242 E HN 0.053 nan 8.360 nan 0.000 0.468 243 S N -0.919 114.771 115.700 -0.017 0.000 2.522 243 S HA -0.002 4.467 4.470 -0.002 0.000 0.227 243 S C 0.570 175.109 174.600 -0.102 0.000 0.986 243 S CA 0.177 58.358 58.200 -0.031 0.000 0.929 243 S CB 0.134 63.356 63.200 0.037 0.000 0.769 243 S HN 0.346 nan 8.310 nan 0.000 0.529 244 C N 1.081 120.312 119.300 -0.116 0.000 2.362 244 C HA 0.552 5.011 4.460 -0.002 0.000 0.309 244 C C 1.328 176.207 174.990 -0.184 0.000 1.110 244 C CA -0.909 57.970 59.018 -0.232 0.000 1.485 244 C CB -1.531 25.956 27.740 -0.421 0.000 1.949 244 C HN 0.584 nan 8.230 nan 0.000 0.419 245 C N 3.400 122.620 119.300 -0.133 0.000 2.519 245 C HA 0.259 4.718 4.460 -0.002 0.000 0.297 245 C C 1.150 176.100 174.990 -0.067 0.000 1.414 245 C CA 0.408 59.387 59.018 -0.066 0.000 1.893 245 C CB -0.921 26.804 27.740 -0.024 0.000 2.134 245 C HN 0.964 nan 8.230 nan 0.000 0.580 246 N N 0.284 118.949 118.700 -0.057 0.000 2.741 246 N HA 0.252 4.991 4.740 -0.002 0.000 0.310 246 N C 0.648 176.099 175.510 -0.098 0.000 1.295 246 N CA 0.284 53.311 53.050 -0.038 0.000 0.893 246 N CB 0.177 38.700 38.487 0.059 0.000 1.247 246 N HN 0.176 nan 8.380 nan 0.000 0.596 247 S N -0.984 114.635 115.700 -0.135 0.000 2.382 247 S HA -0.125 4.344 4.470 -0.002 0.000 0.228 247 S C 1.437 175.908 174.600 -0.215 0.000 1.027 247 S CA 0.644 58.710 58.200 -0.223 0.000 0.991 247 S CB -0.952 62.066 63.200 -0.304 0.000 0.823 247 S HN 0.454 nan 8.310 nan 0.000 0.469 248 F N 2.826 122.742 119.950 -0.056 0.000 2.095 248 F HA -0.043 4.483 4.527 -0.002 0.000 0.298 248 F C 2.514 178.267 175.800 -0.078 0.000 1.104 248 F CA 1.487 59.459 58.000 -0.045 0.000 1.232 248 F CB -0.848 38.135 39.000 -0.028 0.000 0.987 248 F HN 0.161 nan 8.300 nan 0.000 0.475 249 D N 0.216 120.658 120.400 0.070 0.000 2.133 249 D HA -0.199 4.440 4.640 -0.002 0.000 0.195 249 D C 2.326 178.550 176.300 -0.127 0.000 0.997 249 D CA 1.555 55.506 54.000 -0.083 0.000 0.840 249 D CB -0.663 40.053 40.800 -0.139 0.000 0.947 249 D HN 0.275 nan 8.370 nan 0.000 0.452 250 A N 0.822 123.532 122.820 -0.183 0.000 1.877 250 A HA -0.214 4.105 4.320 -0.002 0.000 0.216 250 A C 2.159 179.772 177.584 0.047 0.000 1.186 250 A CA 1.841 53.740 52.037 -0.230 0.000 0.620 250 A CB -0.663 18.136 19.000 -0.334 0.000 0.822 250 A HN 0.256 nan 8.150 nan 0.000 0.443 251 E N -0.514 119.702 120.200 0.028 0.000 2.058 251 E HA -0.258 4.091 4.350 -0.002 0.000 0.194 251 E C 2.291 178.948 176.600 0.095 0.000 0.997 251 E CA 1.455 57.896 56.400 0.069 0.000 0.801 251 E CB -0.138 29.590 29.700 0.047 0.000 0.746 251 E HN 0.557 nan 8.360 nan 0.000 0.450 252 R N -0.002 120.548 120.500 0.083 0.000 2.096 252 R HA -0.118 4.221 4.340 -0.002 0.000 0.235 252 R C 2.442 178.819 176.300 0.128 0.000 1.127 252 R CA 1.163 57.321 56.100 0.096 0.000 0.968 252 R CB -0.125 30.204 30.300 0.048 0.000 0.861 252 R HN 0.251 nan 8.270 nan 0.000 0.440 253 L N 0.095 121.390 121.223 0.120 0.000 2.056 253 L HA -0.151 4.188 4.340 -0.002 0.000 0.207 253 L C 2.327 179.312 176.870 0.192 0.000 1.078 253 L CA 1.082 56.035 54.840 0.188 0.000 0.749 253 L CB -0.280 41.922 42.059 0.238 0.000 0.901 253 L HN 0.240 nan 8.230 nan 0.000 0.433 254 I N -0.514 120.173 120.570 0.196 0.000 2.179 254 I HA -0.340 3.829 4.170 -0.002 0.000 0.242 254 I C 2.662 178.839 176.117 0.100 0.000 1.088 254 I CA 1.258 62.639 61.300 0.135 0.000 1.357 254 I CB -0.248 37.832 38.000 0.133 0.000 1.051 254 I HN 0.324 nan 8.210 nan 0.000 0.409 255 Q N 1.170 121.033 119.800 0.104 0.000 2.133 255 Q HA -0.220 4.119 4.340 -0.002 0.000 0.208 255 Q C 1.915 177.966 176.000 0.086 0.000 0.991 255 Q CA 2.063 57.919 55.803 0.089 0.000 0.867 255 Q CB -0.169 28.626 28.738 0.095 0.000 0.911 255 Q HN 0.755 nan 8.270 nan 0.000 0.417 256 I N -2.674 117.960 120.570 0.106 0.000 3.861 256 I HA 0.168 4.337 4.170 -0.002 0.000 0.329 256 I C -0.631 175.537 176.117 0.085 0.000 1.321 256 I CA -0.185 61.172 61.300 0.095 0.000 1.126 256 I CB -0.138 37.932 38.000 0.117 0.000 1.018 256 I HN 0.147 nan 8.210 nan 0.000 0.407 257 Q N 1.241 121.089 119.800 0.080 0.000 2.431 257 Q HA -0.247 4.092 4.340 -0.002 0.000 0.344 257 Q C 1.296 177.338 176.000 0.070 0.000 1.384 257 Q CA 0.408 56.249 55.803 0.062 0.000 0.984 257 Q CB -0.931 27.833 28.738 0.043 0.000 1.204 257 Q HN 0.819 nan 8.270 nan 0.000 0.392 258 A N -0.706 122.176 122.820 0.103 0.000 2.016 258 A HA 0.129 4.448 4.320 -0.002 0.000 0.217 258 A C 0.953 178.593 177.584 0.093 0.000 1.162 258 A CA 1.258 53.367 52.037 0.120 0.000 0.662 258 A CB 0.200 19.315 19.000 0.190 0.000 0.812 258 A HN 0.986 nan 8.150 nan 0.000 0.450 259 C N -4.193 115.146 119.300 0.064 0.000 3.321 259 C HA 0.620 5.079 4.460 -0.002 0.000 0.329 259 C C 0.132 175.094 174.990 -0.047 0.000 1.394 259 C CA -0.415 58.620 59.018 0.029 0.000 1.291 259 C CB 0.741 28.521 27.740 0.067 0.000 1.606 259 C HN 0.304 nan 8.230 nan 0.000 0.463 260 D N 0.895 121.259 120.400 -0.060 0.000 2.277 260 D HA 0.125 4.764 4.640 -0.002 0.000 0.209 260 D C 0.847 177.041 176.300 -0.176 0.000 0.970 260 D CA 1.541 55.489 54.000 -0.087 0.000 0.874 260 D CB 0.511 41.291 40.800 -0.033 0.000 0.982 260 D HN 0.890 nan 8.370 nan 0.000 0.504 261 S N -0.624 114.949 115.700 -0.210 0.000 2.607 261 S HA 0.588 5.057 4.470 -0.002 0.000 0.273 261 S C -1.014 173.459 174.600 -0.212 0.000 1.148 261 S CA -0.937 57.092 58.200 -0.284 0.000 0.833 261 S CB 1.642 64.733 63.200 -0.182 0.000 1.130 261 S HN -0.155 nan 8.310 nan 0.000 0.470 262 F N 1.550 121.455 119.950 -0.074 0.000 2.470 262 F HA 0.601 5.127 4.527 -0.001 0.000 0.329 262 F C 0.527 176.266 175.800 -0.103 0.000 1.072 262 F CA -1.524 56.431 58.000 -0.075 0.000 0.989 262 F CB 1.213 40.184 39.000 -0.047 0.000 1.193 262 F HN 0.675 nan 8.300 nan 0.000 0.481 263 N N 2.677 121.447 118.700 0.117 0.000 2.546 263 N HA 0.238 4.977 4.740 -0.002 0.000 0.238 263 N C -1.530 173.986 175.510 0.009 0.000 0.984 263 N CA -0.412 52.647 53.050 0.014 0.000 0.935 263 N CB 0.634 39.090 38.487 -0.053 0.000 1.122 263 N HN 0.557 nan 8.380 nan 0.000 0.510 264 L N 3.495 124.740 121.223 0.036 0.000 2.290 264 L HA 0.445 4.784 4.340 -0.002 0.000 0.284 264 L C -0.487 176.407 176.870 0.041 0.000 1.078 264 L CA 0.233 55.090 54.840 0.027 0.000 0.815 264 L CB 0.270 42.361 42.059 0.054 0.000 1.162 264 L HN 0.370 nan 8.230 nan 0.000 0.435 265 K N 5.663 126.085 120.400 0.035 0.000 2.482 265 K HA 0.316 4.635 4.320 -0.002 0.000 0.251 265 K C 0.528 177.186 176.600 0.097 0.000 0.936 265 K CA -0.684 55.643 56.287 0.068 0.000 0.791 265 K CB 2.077 34.617 32.500 0.066 0.000 1.213 265 K HN 0.593 nan 8.250 nan 0.000 0.428 266 L N 0.803 122.072 121.223 0.077 0.000 2.131 266 L HA -0.221 4.118 4.340 -0.002 0.000 0.210 266 L C 2.055 178.987 176.870 0.102 0.000 1.092 266 L CA 1.466 56.345 54.840 0.064 0.000 0.759 266 L CB -0.605 41.469 42.059 0.025 0.000 0.903 266 L HN 0.682 nan 8.230 nan 0.000 0.435 267 S N 0.174 115.977 115.700 0.172 0.000 2.370 267 S HA -0.209 4.260 4.470 -0.002 0.000 0.226 267 S C 1.871 176.609 174.600 0.229 0.000 1.033 267 S CA 1.149 59.467 58.200 0.197 0.000 1.011 267 S CB -0.321 63.074 63.200 0.326 0.000 0.852 267 S HN 0.435 nan 8.310 nan 0.000 0.457 268 K N 1.655 122.214 120.400 0.265 0.000 2.148 268 K HA 0.014 4.333 4.320 -0.002 0.000 0.204 268 K C 2.253 178.903 176.600 0.083 0.000 1.050 268 K CA 1.399 57.789 56.287 0.172 0.000 0.942 268 K CB -0.247 32.329 32.500 0.128 0.000 0.724 268 K HN 0.587 nan 8.250 nan 0.000 0.446 269 S N -0.156 115.583 115.700 0.065 0.000 2.593 269 S HA 0.309 4.778 4.470 -0.002 0.000 0.217 269 S C 0.944 175.570 174.600 0.043 0.000 0.966 269 S CA 0.196 58.416 58.200 0.033 0.000 0.914 269 S CB 0.447 63.654 63.200 0.012 0.000 0.776 269 S HN 0.286 nan 8.310 nan 0.000 0.523 270 A N -0.480 122.374 122.820 0.056 0.000 2.887 270 A HA 0.260 4.579 4.320 -0.002 0.000 0.257 270 A C 1.185 178.815 177.584 0.077 0.000 1.372 270 A CA 0.682 52.752 52.037 0.055 0.000 0.879 270 A CB -1.875 17.146 19.000 0.035 0.000 1.082 270 A HN 2.278 nan 8.150 nan 0.000 0.703 271 G N -2.565 106.280 108.800 0.076 0.000 2.315 271 G HA2 0.299 4.258 3.960 -0.002 0.000 0.296 271 G HA3 0.299 4.258 3.960 -0.002 0.000 0.296 271 G C 0.369 175.301 174.900 0.054 0.000 1.289 271 G CA -0.199 44.956 45.100 0.091 0.000 0.996 271 G HN 0.818 nan 8.290 nan 0.000 0.487 272 I N 0.692 121.278 120.570 0.026 0.000 2.286 272 I HA -0.077 4.092 4.170 -0.002 0.000 0.245 272 I C 3.078 179.170 176.117 -0.043 0.000 1.104 272 I CA 2.004 63.226 61.300 -0.131 0.000 1.397 272 I CB -0.548 37.114 38.000 -0.562 0.000 1.072 272 I HN 0.672 nan 8.210 nan 0.000 0.417 273 T N 0.623 115.266 114.554 0.148 0.000 2.592 273 T HA -0.304 4.045 4.350 -0.002 0.000 0.267 273 T C 1.691 176.433 174.700 0.070 0.000 1.060 273 T CA 2.401 64.614 62.100 0.188 0.000 1.167 273 T CB -0.549 68.454 68.868 0.225 0.000 0.863 273 T HN 0.300 nan 8.240 nan 0.000 0.431 274 N N 0.770 119.499 118.700 0.047 0.000 2.354 274 N HA 0.112 4.851 4.740 -0.002 0.000 0.179 274 N C 1.850 177.348 175.510 -0.021 0.000 1.021 274 N CA 0.897 53.947 53.050 0.000 0.000 0.887 274 N CB -0.349 38.138 38.487 -0.000 0.000 0.974 274 N HN 0.375 nan 8.380 nan 0.000 0.437 275 A N 0.500 123.314 122.820 -0.010 0.000 1.940 275 A HA -0.089 4.230 4.320 -0.002 0.000 0.219 275 A C 2.120 179.694 177.584 -0.017 0.000 1.176 275 A CA 0.945 52.972 52.037 -0.016 0.000 0.631 275 A CB -0.741 18.254 19.000 -0.009 0.000 0.814 275 A HN 0.365 nan 8.150 nan 0.000 0.446 276 L N -0.382 120.830 121.223 -0.019 0.000 2.083 276 L HA -0.209 4.130 4.340 -0.002 0.000 0.209 276 L C 2.381 179.240 176.870 -0.018 0.000 1.083 276 L CA 1.178 56.009 54.840 -0.015 0.000 0.752 276 L CB -0.657 41.395 42.059 -0.011 0.000 0.899 276 L HN 0.403 nan 8.230 nan 0.000 0.433 277 N N 0.451 119.132 118.700 -0.033 0.000 2.084 277 N HA -0.138 4.601 4.740 -0.002 0.000 0.190 277 N C 1.931 177.411 175.510 -0.050 0.000 1.030 277 N CA 1.380 54.397 53.050 -0.055 0.000 0.849 277 N CB -0.152 38.276 38.487 -0.098 0.000 1.012 277 N HN 0.316 nan 8.380 nan 0.000 0.423 278 I N 1.042 121.579 120.570 -0.054 0.000 2.208 278 I HA -0.250 3.919 4.170 -0.002 0.000 0.245 278 I C 2.041 178.184 176.117 0.043 0.000 1.097 278 I CA 0.906 62.180 61.300 -0.043 0.000 1.363 278 I CB -0.207 37.735 38.000 -0.096 0.000 1.051 278 I HN 0.059 nan 8.210 nan 0.000 0.413 279 I N 0.306 120.895 120.570 0.031 0.000 2.179 279 I HA -0.306 3.863 4.170 -0.002 0.000 0.242 279 I C 2.760 178.893 176.117 0.027 0.000 1.088 279 I CA 1.214 62.541 61.300 0.045 0.000 1.357 279 I CB -0.338 37.679 38.000 0.028 0.000 1.051 279 I HN 0.147 nan 8.210 nan 0.000 0.409 280 R N 1.391 121.894 120.500 0.005 0.000 2.094 280 R HA -0.195 4.144 4.340 -0.002 0.000 0.239 280 R C 2.204 178.497 176.300 -0.011 0.000 1.137 280 R CA 1.846 57.939 56.100 -0.012 0.000 0.943 280 R CB -0.690 29.598 30.300 -0.021 0.000 0.850 280 R HN 0.259 nan 8.270 nan 0.000 0.433 281 L N -0.181 121.048 121.223 0.011 0.000 2.013 281 L HA -0.206 4.133 4.340 -0.002 0.000 0.212 281 L C 2.626 179.523 176.870 0.045 0.000 1.073 281 L CA 1.562 56.422 54.840 0.034 0.000 0.753 281 L CB -0.780 41.322 42.059 0.071 0.000 0.890 281 L HN 0.415 nan 8.230 nan 0.000 0.432 282 A N -0.224 122.657 122.820 0.101 0.000 1.908 282 A HA -0.252 4.067 4.320 -0.002 0.000 0.218 282 A C 2.143 179.684 177.584 -0.071 0.000 1.181 282 A CA 1.915 53.970 52.037 0.030 0.000 0.627 282 A CB -0.497 18.561 19.000 0.097 0.000 0.818 282 A HN 0.485 nan 8.150 nan 0.000 0.445 283 E N -0.463 119.697 120.200 -0.068 0.000 2.023 283 E HA -0.259 4.090 4.350 -0.002 0.000 0.196 283 E C 2.250 178.681 176.600 -0.281 0.000 1.003 283 E CA 1.594 57.916 56.400 -0.131 0.000 0.809 283 E CB -0.271 29.379 29.700 -0.084 0.000 0.755 283 E HN 0.731 nan 8.360 nan 0.000 0.449 284 Q N -0.505 119.169 119.800 -0.209 0.000 2.297 284 Q HA -0.116 4.223 4.340 -0.002 0.000 0.208 284 Q C 1.311 177.122 176.000 -0.315 0.000 0.981 284 Q CA 1.112 56.768 55.803 -0.245 0.000 0.876 284 Q CB 0.062 28.737 28.738 -0.106 0.000 0.921 284 Q HN 0.182 nan 8.270 nan 0.000 0.446 285 A N -0.541 122.133 122.820 -0.243 0.000 2.535 285 A HA 0.079 4.398 4.320 -0.002 0.000 0.273 285 A C -0.584 176.958 177.584 -0.069 0.000 1.267 285 A CA -0.424 51.541 52.037 -0.120 0.000 0.940 285 A CB -0.012 18.957 19.000 -0.052 0.000 1.101 285 A HN 0.390 nan 8.150 nan 0.000 0.521 286 H N -1.168 117.877 119.070 -0.041 0.000 2.626 286 H HA -0.163 4.392 4.556 -0.002 0.000 0.317 286 H C -0.182 175.102 175.328 -0.073 0.000 1.140 286 H CA 1.280 57.300 56.048 -0.046 0.000 1.134 286 H CB -1.567 28.175 29.762 -0.033 0.000 1.486 286 H HN 0.571 nan 8.280 nan 0.000 0.417 287 M N 2.037 121.599 119.600 -0.063 0.000 2.149 287 M HA 0.257 4.736 4.480 -0.002 0.000 0.342 287 M C -2.027 174.205 176.300 -0.114 0.000 1.068 287 M CA -1.530 53.686 55.300 -0.141 0.000 0.991 287 M CB 1.982 34.379 32.600 -0.337 0.000 1.596 287 M HN -0.130 nan 8.290 nan 0.000 0.439 288 P HA 0.091 nan 4.420 nan 0.000 0.268 288 P C -1.048 176.237 177.300 -0.025 0.000 1.205 288 P CA -0.159 62.924 63.100 -0.029 0.000 0.771 288 P CB 0.697 32.455 31.700 0.098 0.000 0.858 289 V N 3.796 123.698 119.914 -0.020 0.000 2.495 289 V HA 0.308 4.427 4.120 -0.002 0.000 0.298 289 V C 0.280 176.374 176.094 -0.000 0.000 1.031 289 V CA -0.532 61.780 62.300 0.021 0.000 0.871 289 V CB 1.601 33.448 31.823 0.041 0.000 0.988 289 V HN 0.549 nan 8.190 nan 0.000 0.432 290 Q N 3.407 123.221 119.800 0.024 0.000 2.307 290 Q HA 0.599 4.938 4.340 -0.002 0.000 0.262 290 Q C -1.425 174.559 176.000 -0.026 0.000 0.961 290 Q CA -0.475 55.310 55.803 -0.029 0.000 0.882 290 Q CB 1.958 30.679 28.738 -0.029 0.000 1.264 290 Q HN 0.587 nan 8.270 nan 0.000 0.446 291 V N 3.979 123.868 119.914 -0.042 0.000 2.465 291 V HA 0.664 4.783 4.120 -0.002 0.000 0.279 291 V C 0.634 176.860 176.094 0.220 0.000 1.045 291 V CA 0.223 62.607 62.300 0.141 0.000 0.938 291 V CB 0.947 32.964 31.823 0.323 0.000 0.986 291 V HN 0.946 nan 8.190 nan 0.000 0.467 292 G N 2.448 111.399 108.800 0.252 0.000 3.183 292 G HA2 0.908 4.867 3.960 -0.002 0.000 0.247 292 G HA3 0.908 4.867 3.960 -0.002 0.000 0.247 292 G C -0.303 174.749 174.900 0.254 0.000 1.211 292 G CA -0.113 45.168 45.100 0.302 0.000 0.835 292 G HN 1.147 nan 8.290 nan 0.000 0.604 293 G N -2.194 106.672 108.800 0.110 0.000 2.435 293 G HA2 0.508 4.467 3.960 -0.002 0.000 0.296 293 G HA3 0.508 4.467 3.960 -0.002 0.000 0.296 293 G C -1.008 173.746 174.900 -0.243 0.000 1.240 293 G CA -0.399 44.638 45.100 -0.105 0.000 0.872 293 G HN 0.411 nan 8.290 nan 0.000 0.480 294 F N -1.286 118.725 119.950 0.102 0.000 2.186 294 F HA 0.581 5.107 4.527 -0.001 0.000 0.195 294 F C 1.271 177.214 175.800 0.239 0.000 1.284 294 F CA -0.261 57.832 58.000 0.154 0.000 1.259 294 F CB -0.008 39.123 39.000 0.218 0.000 1.795 294 F HN 0.140 nan 8.300 nan 0.000 0.270 295 L N 0.700 122.225 121.223 0.504 0.000 3.062 295 L HA 0.298 4.637 4.340 -0.002 0.000 0.255 295 L C -0.630 176.547 176.870 0.512 0.000 1.274 295 L CA 0.032 55.130 54.840 0.431 0.000 1.047 295 L CB -0.757 41.508 42.059 0.344 0.000 1.402 295 L HN 0.129 nan 8.230 nan 0.000 0.550 296 E N -0.310 120.149 120.200 0.432 0.000 2.418 296 E HA 0.189 4.538 4.350 -0.002 0.000 0.261 296 E C 0.878 177.762 176.600 0.472 0.000 1.070 296 E CA 0.195 56.786 56.400 0.319 0.000 0.931 296 E CB 0.474 30.131 29.700 -0.072 0.000 0.954 296 E HN 0.335 nan 8.360 nan 0.000 0.439 297 S N 1.912 117.847 115.700 0.392 0.000 2.633 297 S HA 0.120 4.589 4.470 -0.002 0.000 0.257 297 S C 0.973 175.643 174.600 0.116 0.000 1.265 297 S CA -0.397 57.897 58.200 0.157 0.000 0.980 297 S CB 0.637 64.032 63.200 0.325 0.000 1.017 297 S HN 0.528 nan 8.310 nan 0.000 0.577 298 R N -0.562 119.914 120.500 -0.039 0.000 2.241 298 R HA -0.014 4.325 4.340 -0.002 0.000 0.224 298 R C 2.068 178.365 176.300 -0.005 0.000 1.101 298 R CA 0.954 57.067 56.100 0.022 0.000 0.995 298 R CB -0.783 29.508 30.300 -0.016 0.000 0.870 298 R HN 0.655 nan 8.270 nan 0.000 0.463 299 L N -0.198 120.989 121.223 -0.061 0.000 2.027 299 L HA -0.031 4.308 4.340 -0.002 0.000 0.206 299 L C 2.274 179.125 176.870 -0.031 0.000 1.074 299 L CA 1.791 56.556 54.840 -0.123 0.000 0.745 299 L CB -0.597 41.299 42.059 -0.272 0.000 0.898 299 L HN 0.163 nan 8.230 nan 0.000 0.433 300 G N -0.753 108.052 108.800 0.008 0.000 2.421 300 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.216 300 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.216 300 G C 1.308 176.084 174.900 -0.206 0.000 1.171 300 G CA 0.913 45.962 45.100 -0.085 0.000 0.775 300 G HN 0.390 nan 8.290 nan 0.000 0.543 301 F N 1.257 121.123 119.950 -0.141 0.000 2.502 301 F HA 0.057 4.583 4.527 -0.002 0.000 0.298 301 F C 2.942 178.496 175.800 -0.410 0.000 1.111 301 F CA 1.282 59.073 58.000 -0.348 0.000 1.445 301 F CB -0.233 38.547 39.000 -0.367 0.000 1.081 301 F HN 0.028 nan 8.300 nan 0.000 0.558 302 T N -0.368 114.141 114.554 -0.074 0.000 2.777 302 T HA -0.151 4.198 4.350 -0.002 0.000 0.266 302 T C 2.360 177.093 174.700 0.055 0.000 1.040 302 T CA 1.198 63.261 62.100 -0.063 0.000 1.141 302 T CB -0.490 68.374 68.868 -0.006 0.000 0.868 302 T HN 0.286 nan 8.240 nan 0.000 0.444 303 A N 1.678 124.525 122.820 0.044 0.000 1.883 303 A HA 0.087 4.406 4.320 -0.002 0.000 0.217 303 A C 2.672 180.275 177.584 0.032 0.000 1.186 303 A CA 1.981 54.063 52.037 0.074 0.000 0.624 303 A CB -1.271 17.736 19.000 0.010 0.000 0.822 303 A HN 0.499 nan 8.150 nan 0.000 0.444 304 A N -0.115 122.648 122.820 -0.094 0.000 1.892 304 A HA 0.043 4.362 4.320 -0.002 0.000 0.218 304 A C 2.541 180.128 177.584 0.003 0.000 1.188 304 A CA 2.612 54.604 52.037 -0.076 0.000 0.631 304 A CB -1.170 17.696 19.000 -0.223 0.000 0.822 304 A HN 1.194 nan 8.150 nan 0.000 0.447 305 A N -1.519 121.189 122.820 -0.186 0.000 1.933 305 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 305 A C 2.054 179.631 177.584 -0.013 0.000 1.175 305 A CA 1.604 53.608 52.037 -0.056 0.000 0.628 305 A CB -0.942 17.925 19.000 -0.221 0.000 0.814 305 A HN 0.687 nan 8.150 nan 0.000 0.444 306 H N -0.732 118.361 119.070 0.037 0.000 2.352 306 H HA -0.097 4.458 4.556 -0.002 0.000 0.299 306 H C 2.292 177.691 175.328 0.118 0.000 1.097 306 H CA 1.875 57.992 56.048 0.115 0.000 1.311 306 H CB -0.329 29.504 29.762 0.119 0.000 1.377 306 H HN 0.301 nan 8.280 nan 0.000 0.504 307 V N 1.079 121.114 119.914 0.202 0.000 2.427 307 V HA -0.197 3.922 4.120 -0.002 0.000 0.248 307 V C 2.762 178.947 176.094 0.151 0.000 1.051 307 V CA 1.275 63.654 62.300 0.133 0.000 1.048 307 V CB -0.923 30.945 31.823 0.075 0.000 0.666 307 V HN 0.446 nan 8.190 nan 0.000 0.456 308 A N -0.317 122.626 122.820 0.204 0.000 2.076 308 A HA -0.119 4.200 4.320 -0.002 0.000 0.220 308 A C 1.961 179.658 177.584 0.188 0.000 1.160 308 A CA 1.436 53.631 52.037 0.264 0.000 0.653 308 A CB -0.479 18.801 19.000 0.467 0.000 0.801 308 A HN 0.561 nan 8.150 nan 0.000 0.455 309 L N -0.569 120.726 121.223 0.120 0.000 2.629 309 L HA 0.068 4.407 4.340 -0.002 0.000 0.230 309 L C 1.509 178.437 176.870 0.096 0.000 1.151 309 L CA -0.223 54.655 54.840 0.062 0.000 0.924 309 L CB 0.264 42.293 42.059 -0.049 0.000 1.137 309 L HN 0.170 nan 8.230 nan 0.000 0.457 310 V N -1.656 118.321 119.914 0.105 0.000 3.052 310 V HA 0.013 4.132 4.120 -0.002 0.000 0.254 310 V C 0.938 177.066 176.094 0.056 0.000 1.100 310 V CA 0.770 63.121 62.300 0.085 0.000 1.112 310 V CB 0.486 32.350 31.823 0.069 0.000 0.738 310 V HN 0.441 nan 8.190 nan 0.000 0.469 311 S N -1.402 114.329 115.700 0.051 0.000 2.533 311 S HA 0.398 4.867 4.470 -0.002 0.000 0.271 311 S C 0.022 174.635 174.600 0.023 0.000 1.143 311 S CA -0.698 57.520 58.200 0.030 0.000 0.891 311 S CB 1.952 65.163 63.200 0.020 0.000 1.105 311 S HN 0.092 nan 8.310 nan 0.000 0.468 312 K N 1.718 122.124 120.400 0.011 0.000 2.439 312 K HA 0.071 4.390 4.320 -0.002 0.000 0.197 312 K C 1.744 178.330 176.600 -0.023 0.000 1.041 312 K CA 1.121 57.408 56.287 0.001 0.000 0.970 312 K CB -0.204 32.297 32.500 0.001 0.000 0.773 312 K HN 0.634 nan 8.250 nan 0.000 0.479 313 T N 0.148 114.689 114.554 -0.023 0.000 2.995 313 T HA 0.078 4.427 4.350 -0.002 0.000 0.269 313 T C 0.404 175.058 174.700 -0.076 0.000 1.091 313 T CA 0.308 62.383 62.100 -0.043 0.000 1.128 313 T CB -0.049 68.800 68.868 -0.032 0.000 0.891 313 T HN 0.045 nan 8.240 nan 0.000 0.492 314 I N 1.666 122.199 120.570 -0.062 0.000 2.416 314 I HA 0.182 4.351 4.170 -0.002 0.000 0.288 314 I C 1.113 177.094 176.117 -0.227 0.000 1.051 314 I CA -0.491 60.739 61.300 -0.118 0.000 1.375 314 I CB 0.949 38.937 38.000 -0.021 0.000 1.407 314 I HN 0.359 nan 8.210 nan 0.000 0.516 315 C N 3.243 122.241 119.300 -0.502 0.000 4.150 315 C HA 0.350 4.809 4.460 -0.002 0.000 0.330 315 C C -0.376 174.014 174.990 -1.000 0.000 1.905 315 C CA -0.586 58.053 59.018 -0.631 0.000 1.724 315 C CB -1.252 26.153 27.740 -0.557 0.000 3.096 315 C HN 0.576 nan 8.230 nan 0.000 0.601 316 Y N 0.336 120.171 120.300 -0.775 0.000 2.485 316 Y HA 0.737 5.286 4.550 -0.002 0.000 0.345 316 Y C -0.573 174.729 175.900 -0.996 0.000 0.998 316 Y CA -1.049 56.676 58.100 -0.625 0.000 1.059 316 Y CB 1.094 39.440 38.460 -0.191 0.000 1.234 316 Y HN 0.204 nan 8.280 nan 0.000 0.461 317 Y N 0.339 120.600 120.300 -0.066 0.000 2.421 317 Y HA 0.404 4.953 4.550 -0.002 0.000 0.339 317 Y C -0.988 174.652 175.900 -0.433 0.000 0.996 317 Y CA -1.356 56.470 58.100 -0.458 0.000 1.046 317 Y CB 2.018 40.069 38.460 -0.681 0.000 1.226 317 Y HN 0.489 nan 8.280 nan 0.000 0.445 318 D N 2.574 122.761 120.400 -0.354 0.000 2.404 318 D HA 0.338 4.977 4.640 -0.002 0.000 0.267 318 D C -1.269 175.080 176.300 0.082 0.000 1.194 318 D CA -0.316 53.613 54.000 -0.119 0.000 0.910 318 D CB 0.100 40.891 40.800 -0.017 0.000 1.090 318 D HN 0.317 nan 8.370 nan 0.000 0.511 319 F N 1.463 121.375 119.950 -0.063 0.000 2.850 319 F HA 0.176 4.702 4.527 -0.001 0.000 0.329 319 F C 1.369 176.829 175.800 -0.566 0.000 1.182 319 F CA -0.825 56.933 58.000 -0.404 0.000 1.270 319 F CB 0.262 39.163 39.000 -0.165 0.000 0.979 319 F HN 0.273 nan 8.300 nan 0.000 0.506 320 D N -1.229 118.975 120.400 -0.327 0.000 2.183 320 D HA -0.134 4.505 4.640 -0.002 0.000 0.205 320 D C 1.739 177.696 176.300 -0.572 0.000 0.962 320 D CA 1.493 55.227 54.000 -0.443 0.000 0.849 320 D CB -1.061 39.322 40.800 -0.696 0.000 0.978 320 D HN 0.265 nan 8.370 nan 0.000 0.488 321 T N -0.462 113.761 114.554 -0.552 0.000 2.721 321 T HA -0.143 4.206 4.350 -0.002 0.000 0.268 321 T C -0.784 173.683 174.700 -0.389 0.000 1.038 321 T CA 1.327 63.181 62.100 -0.410 0.000 1.145 321 T CB -1.699 67.040 68.868 -0.215 0.000 0.858 321 T HN 0.153 nan 8.240 nan 0.000 0.459 322 P HA 0.043 nan 4.420 nan 0.000 0.218 322 P C 1.484 178.373 177.300 -0.685 0.000 1.148 322 P CA 0.769 63.283 63.100 -0.975 0.000 0.822 322 P CB -0.371 30.920 31.700 -0.681 0.000 0.784 323 L N -2.184 118.740 121.223 -0.499 0.000 2.456 323 L HA -0.037 4.302 4.340 -0.002 0.000 0.224 323 L C 2.078 178.929 176.870 -0.031 0.000 1.148 323 L CA 1.034 55.717 54.840 -0.261 0.000 0.825 323 L CB -0.826 41.161 42.059 -0.120 0.000 0.937 323 L HN 0.050 nan 8.230 nan 0.000 0.450 324 M N -1.476 118.123 119.600 -0.002 0.000 2.502 324 M HA 0.113 4.592 4.480 -0.002 0.000 0.243 324 M C -0.094 176.369 176.300 0.271 0.000 1.130 324 M CA 0.019 55.402 55.300 0.137 0.000 1.055 324 M CB 0.242 32.886 32.600 0.074 0.000 1.457 324 M HN -0.072 nan 8.290 nan 0.000 0.488 325 F N 1.640 121.566 119.950 -0.042 0.000 2.518 325 F HA 0.018 4.544 4.527 -0.002 0.000 0.359 325 F C 1.632 177.427 175.800 -0.009 0.000 1.118 325 F CA -0.193 57.796 58.000 -0.018 0.000 1.287 325 F CB 0.176 39.163 39.000 -0.021 0.000 1.132 325 F HN 0.095 nan 8.300 nan 0.000 0.587 326 E N 1.088 121.363 120.200 0.126 0.000 2.204 326 E HA 0.102 4.451 4.350 -0.002 0.000 0.194 326 E C -0.161 176.495 176.600 0.093 0.000 0.989 326 E CA 0.881 57.328 56.400 0.079 0.000 0.824 326 E CB 0.235 29.956 29.700 0.035 0.000 0.756 326 E HN 0.558 nan 8.360 nan 0.000 0.477 327 A N 0.673 123.572 122.820 0.132 0.000 2.517 327 A HA 0.229 4.548 4.320 -0.002 0.000 0.297 327 A C -1.704 175.967 177.584 0.145 0.000 1.050 327 A CA -0.779 51.319 52.037 0.103 0.000 0.694 327 A CB 1.494 20.534 19.000 0.068 0.000 1.277 327 A HN -0.012 nan 8.150 nan 0.000 0.400 328 D N 3.637 124.077 120.400 0.066 0.000 2.428 328 D HA 0.415 5.054 4.640 -0.002 0.000 0.221 328 D C -1.465 174.796 176.300 -0.065 0.000 1.123 328 D CA -1.483 52.530 54.000 0.022 0.000 0.869 328 D CB 1.243 42.021 40.800 -0.035 0.000 1.032 328 D HN 0.266 nan 8.370 nan 0.000 0.506 329 P HA 0.067 nan 4.420 nan 0.000 0.257 329 P C 0.058 177.237 177.300 -0.202 0.000 1.281 329 P CA -0.164 62.699 63.100 -0.395 0.000 0.826 329 P CB 0.489 31.497 31.700 -1.154 0.000 1.237 330 V N 1.451 121.269 119.914 -0.159 0.000 2.546 330 V HA 0.247 4.366 4.120 -0.002 0.000 0.284 330 V C 0.797 176.768 176.094 -0.205 0.000 1.050 330 V CA -0.546 61.595 62.300 -0.265 0.000 0.981 330 V CB 1.305 32.968 31.823 -0.267 0.000 0.990 330 V HN 0.031 nan 8.190 nan 0.000 0.474 331 R N 2.867 123.216 120.500 -0.252 0.000 2.338 331 R HA 0.602 4.941 4.340 -0.002 0.000 0.317 331 R C 0.673 176.864 176.300 -0.180 0.000 0.968 331 R CA 0.751 56.748 56.100 -0.170 0.000 0.849 331 R CB 0.993 31.210 30.300 -0.139 0.000 1.128 331 R HN 1.071 nan 8.270 nan 0.000 0.448 332 G N 2.634 111.364 108.800 -0.116 0.000 2.528 332 G HA2 0.008 3.967 3.960 -0.002 0.000 0.262 332 G HA3 0.008 3.967 3.960 -0.002 0.000 0.262 332 G C 0.379 175.220 174.900 -0.098 0.000 1.200 332 G CA -0.325 44.718 45.100 -0.094 0.000 0.951 332 G HN 1.536 nan 8.290 nan 0.000 0.566 333 G N -1.155 107.595 108.800 -0.085 0.000 2.750 333 G HA2 0.254 4.213 3.960 -0.002 0.000 0.228 333 G HA3 0.254 4.213 3.960 -0.002 0.000 0.228 333 G C 0.526 175.382 174.900 -0.072 0.000 1.367 333 G CA 0.725 45.780 45.100 -0.075 0.000 0.871 333 G HN 2.474 nan 8.290 nan 0.000 0.560 334 I N -1.789 118.721 120.570 -0.100 0.000 2.815 334 I HA 0.510 4.679 4.170 -0.002 0.000 0.291 334 I C 0.869 176.919 176.117 -0.111 0.000 1.209 334 I CA -0.484 60.723 61.300 -0.156 0.000 1.431 334 I CB 0.891 38.739 38.000 -0.253 0.000 1.351 334 I HN 1.124 nan 8.210 nan 0.000 0.585 335 V N 6.954 126.791 119.914 -0.129 0.000 2.495 335 V HA 0.444 4.563 4.120 -0.002 0.000 0.298 335 V C -0.918 175.122 176.094 -0.090 0.000 1.031 335 V CA -0.556 61.725 62.300 -0.031 0.000 0.871 335 V CB 1.356 33.167 31.823 -0.020 0.000 0.988 335 V HN 0.648 nan 8.190 nan 0.000 0.432 336 Y N 5.497 125.775 120.300 -0.036 0.000 2.404 336 Y HA 0.456 5.004 4.550 -0.002 0.000 0.344 336 Y C 0.902 176.781 175.900 -0.035 0.000 0.995 336 Y CA 0.010 58.102 58.100 -0.014 0.000 1.201 336 Y CB 0.974 39.447 38.460 0.023 0.000 1.151 336 Y HN 0.687 nan 8.280 nan 0.000 0.517 337 Q N 1.956 121.782 119.800 0.042 0.000 2.239 337 Q HA 0.301 4.640 4.340 -0.002 0.000 0.193 337 Q C -0.551 175.422 176.000 -0.045 0.000 1.004 337 Q CA -1.213 54.584 55.803 -0.010 0.000 1.040 337 Q CB 0.887 29.598 28.738 -0.044 0.000 1.149 337 Q HN 0.584 nan 8.270 nan 0.000 0.535 338 Q N 0.246 119.998 119.800 -0.080 0.000 2.394 338 Q HA 0.228 4.567 4.340 -0.002 0.000 0.248 338 Q C -0.558 175.354 176.000 -0.148 0.000 0.992 338 Q CA -0.137 55.583 55.803 -0.138 0.000 0.888 338 Q CB 0.626 29.296 28.738 -0.113 0.000 1.257 338 Q HN 0.544 nan 8.270 nan 0.000 0.462 339 R N 0.086 120.447 120.500 -0.232 0.000 3.963 339 R HA -0.196 4.143 4.340 -0.002 0.000 0.394 339 R C 0.715 176.956 176.300 -0.098 0.000 1.131 339 R CA 0.391 56.389 56.100 -0.170 0.000 1.059 339 R CB -2.366 27.887 30.300 -0.078 0.000 1.614 339 R HN 1.239 nan 8.270 nan 0.000 0.546 340 G N 0.517 109.229 108.800 -0.145 0.000 2.179 340 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.257 340 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.257 340 G C 0.244 175.207 174.900 0.104 0.000 1.010 340 G CA 0.424 45.635 45.100 0.185 0.000 0.736 340 G HN 0.413 nan 8.290 nan 0.000 0.513 341 I N 1.158 121.725 120.570 -0.005 0.000 2.496 341 I HA 0.248 4.417 4.170 -0.002 0.000 0.285 341 I C 0.659 176.705 176.117 -0.118 0.000 1.080 341 I CA -0.433 60.827 61.300 -0.067 0.000 1.404 341 I CB 0.692 38.647 38.000 -0.076 0.000 1.403 341 I HN -0.060 nan 8.210 nan 0.000 0.539 342 I N 6.025 126.483 120.570 -0.187 0.000 2.412 342 I HA 0.333 4.502 4.170 -0.002 0.000 0.296 342 I C 0.032 176.011 176.117 -0.229 0.000 0.987 342 I CA -0.389 60.752 61.300 -0.265 0.000 1.180 342 I CB 1.507 39.345 38.000 -0.270 0.000 1.340 342 I HN 0.642 nan 8.210 nan 0.000 0.455 343 E N 4.702 124.772 120.200 -0.217 0.000 2.171 343 E HA 0.495 4.844 4.350 -0.002 0.000 0.271 343 E C -1.389 175.093 176.600 -0.196 0.000 0.916 343 E CA -0.600 55.691 56.400 -0.182 0.000 0.774 343 E CB 2.131 31.754 29.700 -0.128 0.000 1.128 343 E HN 0.342 nan 8.360 nan 0.000 0.403 344 V N 6.042 125.824 119.914 -0.220 0.000 2.439 344 V HA 0.276 4.395 4.120 -0.002 0.000 0.282 344 V C -2.089 173.932 176.094 -0.122 0.000 1.039 344 V CA -1.869 60.277 62.300 -0.257 0.000 0.913 344 V CB 1.056 32.635 31.823 -0.407 0.000 0.983 344 V HN 0.752 nan 8.190 nan 0.000 0.460 345 P HA 0.030 nan 4.420 nan 0.000 0.266 345 P C 0.269 177.685 177.300 0.193 0.000 1.193 345 P CA 0.310 63.448 63.100 0.062 0.000 0.770 345 P CB 0.768 32.531 31.700 0.105 0.000 0.836 346 E N -0.152 120.142 120.200 0.156 0.000 2.526 346 E HA 0.026 4.375 4.350 -0.002 0.000 0.208 346 E C 0.232 176.897 176.600 0.109 0.000 0.997 346 E CA -0.030 56.487 56.400 0.196 0.000 0.961 346 E CB 0.186 29.973 29.700 0.145 0.000 1.030 346 E HN 0.572 nan 8.360 nan 0.000 0.483 347 T N -1.384 113.218 114.554 0.081 0.000 2.813 347 T HA 0.505 4.854 4.350 -0.002 0.000 0.297 347 T C 0.615 175.326 174.700 0.019 0.000 1.036 347 T CA -0.400 61.721 62.100 0.036 0.000 1.044 347 T CB 1.413 70.294 68.868 0.021 0.000 0.993 347 T HN 0.105 nan 8.240 nan 0.000 0.535 348 A N 1.315 124.131 122.820 -0.007 0.000 2.531 348 A HA 0.583 4.902 4.320 -0.002 0.000 0.236 348 A C 1.344 178.904 177.584 -0.040 0.000 1.062 348 A CA 0.364 52.383 52.037 -0.031 0.000 0.760 348 A CB -1.329 17.654 19.000 -0.028 0.000 0.995 348 A HN 2.380 nan 8.150 nan 0.000 0.501 349 G N -0.043 108.708 108.800 -0.081 0.000 2.615 349 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.218 349 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.218 349 G C 0.769 175.585 174.900 -0.140 0.000 1.339 349 G CA 0.034 45.074 45.100 -0.099 0.000 0.884 349 G HN 1.485 nan 8.290 nan 0.000 0.559 350 L N 1.026 122.188 121.223 -0.102 0.000 2.079 350 L HA 0.163 4.502 4.340 -0.002 0.000 0.210 350 L C 2.395 179.282 176.870 0.028 0.000 1.081 350 L CA 2.459 57.237 54.840 -0.103 0.000 0.752 350 L CB -0.728 41.327 42.059 -0.008 0.000 0.896 350 L HN 2.570 nan 8.230 nan 0.000 0.433 351 G N -0.720 108.093 108.800 0.022 0.000 2.149 351 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.235 351 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.235 351 G C 0.027 174.921 174.900 -0.009 0.000 1.018 351 G CA 0.305 45.434 45.100 0.048 0.000 0.728 351 G HN 0.905 nan 8.290 nan 0.000 0.508 352 A N -1.765 121.008 122.820 -0.078 0.000 2.606 352 A HA 1.115 5.434 4.320 -0.002 0.000 0.293 352 A C 0.267 177.613 177.584 -0.398 0.000 1.082 352 A CA 0.219 52.134 52.037 -0.204 0.000 0.685 352 A CB 1.341 20.223 19.000 -0.196 0.000 1.284 352 A HN 2.062 nan 8.150 nan 0.000 0.408 353 G N -1.031 107.409 108.800 -0.600 0.000 2.634 353 G HA2 0.581 4.540 3.960 -0.002 0.000 0.309 353 G HA3 0.581 4.540 3.960 -0.002 0.000 0.309 353 G C -1.978 172.380 174.900 -0.903 0.000 1.299 353 G CA -0.476 43.987 45.100 -1.062 0.000 0.798 353 G HN 0.642 nan 8.290 nan 0.000 0.490 354 Y N 0.018 120.021 120.300 -0.494 0.000 2.420 354 Y HA 0.597 5.146 4.550 -0.002 0.000 0.334 354 Y C 0.792 176.645 175.900 -0.078 0.000 1.094 354 Y CA -0.597 57.391 58.100 -0.186 0.000 1.126 354 Y CB 1.835 40.282 38.460 -0.022 0.000 1.217 354 Y HN 0.489 nan 8.280 nan 0.000 0.462 355 Q N 2.593 122.453 119.800 0.100 0.000 2.394 355 Q HA -0.025 4.314 4.340 -0.002 0.000 0.303 355 Q C -0.495 175.593 176.000 0.147 0.000 1.117 355 Q CA 0.079 55.931 55.803 0.082 0.000 0.966 355 Q CB 0.405 29.176 28.738 0.055 0.000 1.275 355 Q HN 0.553 nan 8.270 nan 0.000 0.429 356 K N 1.729 122.189 120.400 0.100 0.000 2.484 356 K HA 0.013 4.332 4.320 -0.002 0.000 0.280 356 K C -0.208 176.461 176.600 0.116 0.000 1.013 356 K CA 0.478 56.825 56.287 0.100 0.000 1.029 356 K CB 0.164 32.705 32.500 0.069 0.000 0.902 356 K HN 0.780 nan 8.250 nan 0.000 0.481 357 D N -0.104 120.358 120.400 0.104 0.000 2.997 357 D HA -0.365 4.274 4.640 -0.002 0.000 0.226 357 D C 0.259 176.616 176.300 0.093 0.000 1.189 357 D CA 1.672 55.721 54.000 0.081 0.000 0.834 357 D CB -1.779 39.058 40.800 0.061 0.000 1.105 357 D HN 0.802 nan 8.370 nan 0.000 0.415 358 Y N 0.533 120.848 120.300 0.024 0.000 2.184 358 Y HA 0.051 4.601 4.550 -0.002 0.000 0.290 358 Y C 2.004 177.885 175.900 -0.031 0.000 1.129 358 Y CA 1.669 59.775 58.100 0.010 0.000 1.144 358 Y CB -0.388 38.092 38.460 0.033 0.000 0.995 358 Y HN 0.202 nan 8.280 nan 0.000 0.513 359 L N 0.177 121.297 121.223 -0.171 0.000 2.042 359 L HA -0.246 4.093 4.340 -0.002 0.000 0.210 359 L C 2.718 179.509 176.870 -0.132 0.000 1.076 359 L CA 1.821 56.450 54.840 -0.352 0.000 0.749 359 L CB -0.967 40.888 42.059 -0.338 0.000 0.893 359 L HN 0.422 nan 8.230 nan 0.000 0.432 360 S N -0.401 115.281 115.700 -0.030 0.000 2.442 360 S HA -0.100 4.369 4.470 -0.002 0.000 0.236 360 S C 1.844 176.433 174.600 -0.019 0.000 1.007 360 S CA 0.902 59.119 58.200 0.027 0.000 0.965 360 S CB -0.694 62.529 63.200 0.038 0.000 0.773 360 S HN 0.448 nan 8.310 nan 0.000 0.504 361 G N 0.494 109.238 108.800 -0.094 0.000 2.985 361 G HA2 0.357 4.316 3.960 -0.002 0.000 0.209 361 G HA3 0.357 4.316 3.960 -0.002 0.000 0.209 361 G C 0.113 174.931 174.900 -0.136 0.000 1.165 361 G CA -0.178 44.861 45.100 -0.103 0.000 0.776 361 G HN 0.363 nan 8.290 nan 0.000 0.541 362 L N 0.452 121.587 121.223 -0.147 0.000 2.343 362 L HA 0.340 4.679 4.340 -0.002 0.000 0.275 362 L C 0.451 177.303 176.870 -0.030 0.000 1.056 362 L CA -1.336 53.432 54.840 -0.120 0.000 0.804 362 L CB 1.706 43.688 42.059 -0.129 0.000 1.203 362 L HN 0.178 nan 8.230 nan 0.000 0.440 363 E N 4.231 124.384 120.200 -0.079 0.000 2.417 363 E HA 0.144 4.493 4.350 -0.002 0.000 0.261 363 E C -0.661 175.911 176.600 -0.048 0.000 1.000 363 E CA 0.038 56.376 56.400 -0.103 0.000 0.919 363 E CB 0.446 30.018 29.700 -0.213 0.000 0.955 363 E HN 0.559 nan 8.360 nan 0.000 0.455 364 K N 4.759 125.160 120.400 0.002 0.000 2.512 364 K HA 0.522 4.840 4.320 -0.002 0.000 0.263 364 K C -1.422 175.228 176.600 0.083 0.000 0.966 364 K CA -0.885 55.406 56.287 0.007 0.000 0.851 364 K CB 1.608 33.948 32.500 -0.266 0.000 1.395 364 K HN 0.569 nan 8.250 nan 0.000 0.440 365 I N 0.313 120.890 120.570 0.012 0.000 3.239 365 I HA 0.583 4.752 4.170 -0.002 0.000 0.314 365 I C -1.628 174.369 176.117 -0.201 0.000 1.126 365 I CA -0.961 60.291 61.300 -0.080 0.000 0.973 365 I CB 2.352 40.288 38.000 -0.107 0.000 1.252 365 I HN 0.900 nan 8.210 nan 0.000 0.463 366 C N 5.977 125.189 119.300 -0.146 0.000 2.607 366 C HA 0.538 4.997 4.460 -0.002 0.000 0.350 366 C C -1.244 173.691 174.990 -0.093 0.000 1.101 366 C CA -0.644 58.296 59.018 -0.131 0.000 1.282 366 C CB 0.528 28.202 27.740 -0.110 0.000 1.825 366 C HN 0.467 nan 8.230 nan 0.000 0.460 367 I N 6.444 126.969 120.570 -0.075 0.000 2.307 367 I HA 0.450 4.619 4.170 -0.002 0.000 0.289 367 I C 0.413 176.512 176.117 -0.030 0.000 1.021 367 I CA 0.481 61.754 61.300 -0.045 0.000 1.224 367 I CB -0.140 37.844 38.000 -0.026 0.000 1.376 367 I HN 0.954 nan 8.210 nan 0.000 0.470 368 N N 0.000 118.681 118.700 -0.032 0.000 1.763 368 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 368 N CA 0.000 53.031 53.050 -0.031 0.000 0.885 368 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 368 N HN 0.000 nan 8.380 nan 0.000 0.667