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_D DATA FIRST_RESID 1 DATA SEQUENCE MIITQVELYK SPVKLKEPFK ISLGILTHAN NVIVRIHTAS GHIGYGECSP DATA SEQUENCE FMTIHGESMD TAFIVGQYLA KGLIGTSCLD IVSNSLLMDA IIYGNSCIKS DATA SEQUENCE AFNIALYDLA AQHAGLPLYA FLGGKKDKII QTDYTVSIDE PHKMAADAVQ DATA SEQUENCE IKKNGFEIIK VKVGGSKELD VERIRMIREA AGDSITLRID ANQGWSVETA DATA SEQUENCE IETLTLLEPY NIQHCEEPVS RNLYTALPKI RQACRIPIMA DESCCNSFDA DATA SEQUENCE ERLIQIQACD SFNLKLSKSA GITNALNIIR LAEQAHMPVQ VGGFLESRLG DATA SEQUENCE FTAAAHVALV SKTICYYDFD TPLMFEADPV RGGIVYQQRG IIEVPETAGL DATA SEQUENCE GAGYQKDYLS GLEKICIN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.238 176.300 -0.103 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 -0.205 0.000 1.302 2 I N 3.663 124.193 120.570 -0.066 0.000 2.634 2 I HA 0.295 4.465 4.170 -0.000 0.000 0.284 2 I C 0.399 176.500 176.117 -0.026 0.000 1.124 2 I CA -0.239 61.036 61.300 -0.042 0.000 1.417 2 I CB 0.617 38.600 38.000 -0.028 0.000 1.396 2 I HN 0.777 nan 8.210 nan 0.000 0.571 3 I N 5.522 126.084 120.570 -0.015 0.000 2.352 3 I HA 0.057 4.227 4.170 -0.000 0.000 0.290 3 I C 1.393 177.522 176.117 0.019 0.000 1.036 3 I CA -0.028 61.277 61.300 0.009 0.000 1.336 3 I CB 1.175 39.185 38.000 0.018 0.000 1.407 3 I HN 0.727 nan 8.210 nan 0.000 0.497 4 T N 1.774 116.350 114.554 0.036 0.000 3.042 4 T HA 0.108 4.458 4.350 -0.000 0.000 0.245 4 T C 0.377 175.087 174.700 0.016 0.000 1.029 4 T CA -0.016 62.097 62.100 0.022 0.000 1.120 4 T CB 0.279 69.158 68.868 0.019 0.000 0.917 4 T HN 0.702 nan 8.240 nan 0.000 0.467 5 Q N -0.089 119.739 119.800 0.047 0.000 2.472 5 Q HA 0.672 5.012 4.340 -0.000 0.000 0.281 5 Q C -1.922 174.144 176.000 0.109 0.000 0.997 5 Q CA -1.248 54.573 55.803 0.030 0.000 0.828 5 Q CB 2.388 31.088 28.738 -0.064 0.000 1.443 5 Q HN 0.220 nan 8.270 nan 0.000 0.390 6 V N 0.203 120.161 119.914 0.074 0.000 2.656 6 V HA 0.641 4.761 4.120 -0.000 0.000 0.307 6 V C -1.436 174.660 176.094 0.004 0.000 1.051 6 V CA -0.206 62.140 62.300 0.076 0.000 0.893 6 V CB 2.013 33.894 31.823 0.097 0.000 0.999 6 V HN 0.943 nan 8.190 nan 0.000 0.426 7 E N 4.815 125.008 120.200 -0.010 0.000 2.191 7 E HA 0.686 5.035 4.350 -0.000 0.000 0.274 7 E C -1.347 175.110 176.600 -0.238 0.000 0.948 7 E CA -0.617 55.687 56.400 -0.159 0.000 0.802 7 E CB 2.298 31.918 29.700 -0.133 0.000 1.137 7 E HN 0.716 nan 8.360 nan 0.000 0.397 8 L N 2.953 123.943 121.223 -0.388 0.000 2.365 8 L HA 0.505 4.845 4.340 -0.000 0.000 0.273 8 L C -1.285 175.455 176.870 -0.216 0.000 1.000 8 L CA -0.698 53.975 54.840 -0.279 0.000 0.819 8 L CB 0.971 42.767 42.059 -0.438 0.000 1.284 8 L HN 0.526 nan 8.230 nan 0.000 0.418 9 Y N 0.978 121.379 120.300 0.168 0.000 2.425 9 Y HA 0.424 4.974 4.550 -0.000 0.000 0.344 9 Y C -0.336 175.664 175.900 0.166 0.000 0.969 9 Y CA -1.025 57.179 58.100 0.174 0.000 1.052 9 Y CB 1.885 40.334 38.460 -0.019 0.000 1.215 9 Y HN 0.328 nan 8.280 nan 0.000 0.451 10 K N 1.705 122.192 120.400 0.145 0.000 2.285 10 K HA 0.337 4.657 4.320 -0.000 0.000 0.286 10 K C -0.257 176.330 176.600 -0.021 0.000 1.072 10 K CA -0.345 55.922 56.287 -0.033 0.000 0.913 10 K CB 1.121 33.444 32.500 -0.295 0.000 1.067 10 K HN 0.507 nan 8.250 nan 0.000 0.479 11 S N 5.128 120.839 115.700 0.019 0.000 2.269 11 S HA 0.311 4.781 4.470 -0.000 0.000 0.194 11 S C -2.577 172.052 174.600 0.049 0.000 1.547 11 S CA -1.542 56.685 58.200 0.046 0.000 1.186 11 S CB 0.381 63.639 63.200 0.098 0.000 1.069 11 S HN 0.334 nan 8.310 nan 0.000 0.473 12 P HA 0.332 nan 4.420 nan 0.000 0.298 12 P C -0.653 176.642 177.300 -0.007 0.000 1.365 12 P CA -0.507 62.571 63.100 -0.038 0.000 0.835 12 P CB 1.454 33.077 31.700 -0.127 0.000 0.948 13 V N 3.876 123.757 119.914 -0.055 0.000 2.555 13 V HA 0.473 4.593 4.120 -0.000 0.000 0.302 13 V C -0.198 175.836 176.094 -0.101 0.000 1.038 13 V CA -1.111 61.125 62.300 -0.107 0.000 0.887 13 V CB 1.842 33.502 31.823 -0.273 0.000 0.991 13 V HN 0.417 nan 8.190 nan 0.000 0.434 14 K N 5.439 125.850 120.400 0.019 0.000 2.270 14 K HA 0.508 4.828 4.320 -0.000 0.000 0.276 14 K C -0.685 175.809 176.600 -0.176 0.000 1.023 14 K CA -0.549 55.686 56.287 -0.087 0.000 0.955 14 K CB 0.847 33.316 32.500 -0.051 0.000 0.975 14 K HN 0.820 nan 8.250 nan 0.000 0.471 15 L N 4.466 125.569 121.223 -0.200 0.000 2.399 15 L HA 0.179 4.519 4.340 -0.000 0.000 0.266 15 L C 1.369 178.219 176.870 -0.034 0.000 1.114 15 L CA -0.462 54.331 54.840 -0.077 0.000 0.804 15 L CB 1.097 43.139 42.059 -0.028 0.000 1.146 15 L HN 0.770 nan 8.230 nan 0.000 0.451 16 K N 0.658 121.077 120.400 0.031 0.000 1.973 16 K HA -0.062 4.258 4.320 -0.000 0.000 0.212 16 K C 0.133 176.752 176.600 0.032 0.000 1.047 16 K CA 1.126 57.435 56.287 0.036 0.000 0.937 16 K CB 0.072 32.610 32.500 0.064 0.000 0.721 16 K HN 0.481 nan 8.250 nan 0.000 0.440 17 E N 1.028 121.265 120.200 0.063 0.000 2.214 17 E HA 0.246 4.596 4.350 -0.000 0.000 0.274 17 E C -2.455 174.195 176.600 0.084 0.000 0.977 17 E CA -2.560 53.880 56.400 0.067 0.000 0.827 17 E CB 1.023 30.777 29.700 0.091 0.000 1.130 17 E HN 0.064 nan 8.360 nan 0.000 0.394 18 P HA 0.027 nan 4.420 nan 0.000 0.266 18 P C -0.529 176.872 177.300 0.168 0.000 1.195 18 P CA 0.022 63.174 63.100 0.087 0.000 0.768 18 P CB 0.215 31.942 31.700 0.045 0.000 0.838 19 F N 3.717 123.691 119.950 0.040 0.000 2.405 19 F HA 0.375 4.901 4.527 -0.000 0.000 0.355 19 F C 0.118 175.964 175.800 0.076 0.000 1.121 19 F CA -0.528 57.511 58.000 0.065 0.000 1.112 19 F CB 1.089 40.147 39.000 0.096 0.000 1.126 19 F HN 0.112 nan 8.300 nan 0.000 0.481 20 K N 8.642 128.761 120.400 -0.468 0.000 2.413 20 K HA 0.553 4.873 4.320 -0.000 0.000 0.257 20 K C -0.873 175.465 176.600 -0.438 0.000 0.946 20 K CA -0.643 55.452 56.287 -0.320 0.000 0.823 20 K CB 2.011 34.420 32.500 -0.151 0.000 1.109 20 K HN 0.705 nan 8.250 nan 0.000 0.427 21 I N -1.799 118.604 120.570 -0.278 0.000 3.206 21 I HA 0.369 4.538 4.170 -0.000 0.000 0.313 21 I C 1.383 177.444 176.117 -0.093 0.000 1.103 21 I CA -0.859 60.320 61.300 -0.202 0.000 0.985 21 I CB 1.994 39.901 38.000 -0.155 0.000 1.240 21 I HN 0.532 nan 8.210 nan 0.000 0.464 22 S N 1.581 117.223 115.700 -0.096 0.000 2.419 22 S HA -0.104 4.366 4.470 -0.000 0.000 0.235 22 S C 1.485 176.070 174.600 -0.024 0.000 1.019 22 S CA 1.114 59.269 58.200 -0.075 0.000 0.982 22 S CB -0.662 62.460 63.200 -0.129 0.000 0.789 22 S HN 0.710 nan 8.310 nan 0.000 0.490 23 L N 0.722 121.955 121.223 0.016 0.000 2.418 23 L HA 0.375 4.715 4.340 -0.000 0.000 0.218 23 L C 1.385 178.299 176.870 0.072 0.000 1.125 23 L CA 0.418 55.300 54.840 0.069 0.000 0.835 23 L CB -0.183 41.970 42.059 0.157 0.000 0.953 23 L HN 0.660 nan 8.230 nan 0.000 0.454 24 G N -0.551 108.285 108.800 0.060 0.000 2.324 24 G HA2 0.281 4.241 3.960 -0.000 0.000 0.293 24 G HA3 0.281 4.241 3.960 -0.000 0.000 0.293 24 G C -1.741 173.180 174.900 0.035 0.000 1.297 24 G CA -0.782 44.341 45.100 0.039 0.000 0.853 24 G HN -0.139 nan 8.290 nan 0.000 0.535 25 I N 0.132 120.718 120.570 0.026 0.000 2.509 25 I HA 0.563 4.733 4.170 -0.000 0.000 0.293 25 I C -0.697 175.458 176.117 0.064 0.000 1.020 25 I CA -0.790 60.531 61.300 0.036 0.000 1.088 25 I CB 2.014 40.025 38.000 0.017 0.000 1.267 25 I HN 0.290 nan 8.210 nan 0.000 0.430 26 L N 4.635 125.938 121.223 0.133 0.000 2.365 26 L HA 0.468 4.807 4.340 -0.000 0.000 0.273 26 L C 0.936 177.869 176.870 0.105 0.000 1.000 26 L CA -0.236 54.688 54.840 0.141 0.000 0.819 26 L CB 2.042 44.255 42.059 0.257 0.000 1.284 26 L HN 0.707 nan 8.230 nan 0.000 0.418 27 T N -3.367 111.207 114.554 0.033 0.000 3.015 27 T HA 0.249 4.599 4.350 -0.000 0.000 0.250 27 T C 0.608 175.103 174.700 -0.343 0.000 1.057 27 T CA 0.284 62.306 62.100 -0.131 0.000 1.066 27 T CB 0.014 68.779 68.868 -0.171 0.000 0.959 27 T HN 0.391 nan 8.240 nan 0.000 0.488 28 H N 0.406 119.475 119.070 -0.001 0.000 2.747 28 H HA 0.690 5.246 4.556 -0.000 0.000 0.371 28 H C -1.006 174.293 175.328 -0.048 0.000 1.161 28 H CA -0.953 55.063 56.048 -0.054 0.000 1.167 28 H CB 2.080 31.808 29.762 -0.057 0.000 1.732 28 H HN 0.300 nan 8.280 nan 0.000 0.544 29 A N 2.640 125.453 122.820 -0.011 0.000 2.316 29 A HA 0.179 4.499 4.320 -0.000 0.000 0.311 29 A C -0.043 177.556 177.584 0.024 0.000 1.339 29 A CA -0.717 51.323 52.037 0.006 0.000 0.960 29 A CB -0.338 18.594 19.000 -0.114 0.000 1.152 29 A HN 0.571 nan 8.150 nan 0.000 0.547 30 N N 3.492 122.227 118.700 0.060 0.000 2.767 30 N HA 0.135 4.875 4.740 -0.000 0.000 0.238 30 N C -0.835 174.705 175.510 0.051 0.000 1.083 30 N CA -0.148 52.917 53.050 0.025 0.000 0.964 30 N CB 0.722 39.202 38.487 -0.011 0.000 1.252 30 N HN 0.577 nan 8.380 nan 0.000 0.512 31 N N 0.118 118.863 118.700 0.075 0.000 2.482 31 N HA 0.396 5.136 4.740 -0.000 0.000 0.279 31 N C -0.257 175.311 175.510 0.096 0.000 1.182 31 N CA -0.393 52.720 53.050 0.106 0.000 0.969 31 N CB 1.567 40.153 38.487 0.166 0.000 1.201 31 N HN -0.015 nan 8.380 nan 0.000 0.523 32 V N 1.428 121.406 119.914 0.106 0.000 2.495 32 V HA 0.471 4.591 4.120 -0.000 0.000 0.298 32 V C 0.053 176.224 176.094 0.128 0.000 1.031 32 V CA -0.684 61.698 62.300 0.137 0.000 0.871 32 V CB 1.384 33.294 31.823 0.145 0.000 0.988 32 V HN 0.461 nan 8.190 nan 0.000 0.432 33 I N 4.540 125.201 120.570 0.153 0.000 2.437 33 I HA 0.556 4.726 4.170 -0.000 0.000 0.298 33 I C -0.672 175.537 176.117 0.153 0.000 0.984 33 I CA -0.801 60.584 61.300 0.142 0.000 1.214 33 I CB 2.032 40.027 38.000 -0.009 0.000 1.365 33 I HN 0.250 nan 8.210 nan 0.000 0.469 34 V N 6.501 126.447 119.914 0.053 0.000 2.540 34 V HA 0.492 4.611 4.120 -0.000 0.000 0.302 34 V C -0.204 175.833 176.094 -0.095 0.000 1.035 34 V CA -0.724 61.491 62.300 -0.141 0.000 0.873 34 V CB 1.996 33.496 31.823 -0.537 0.000 0.992 34 V HN 0.649 nan 8.190 nan 0.000 0.428 35 R N 4.680 125.118 120.500 -0.104 0.000 2.409 35 R HA 0.611 4.951 4.340 -0.000 0.000 0.313 35 R C -1.209 174.957 176.300 -0.225 0.000 0.953 35 R CA -0.543 55.405 56.100 -0.253 0.000 0.849 35 R CB 2.116 32.309 30.300 -0.179 0.000 1.171 35 R HN 0.610 nan 8.270 nan 0.000 0.458 36 I N 3.326 123.731 120.570 -0.275 0.000 2.353 36 I HA 0.251 4.421 4.170 -0.000 0.000 0.293 36 I C -0.155 175.826 176.117 -0.228 0.000 0.992 36 I CA -0.696 60.516 61.300 -0.147 0.000 1.268 36 I CB 1.126 39.076 38.000 -0.083 0.000 1.387 36 I HN 0.414 nan 8.210 nan 0.000 0.478 37 H N 2.708 121.748 119.070 -0.050 0.000 2.457 37 H HA 0.423 4.979 4.556 -0.000 0.000 0.335 37 H C 0.125 175.446 175.328 -0.011 0.000 1.115 37 H CA -0.396 55.636 56.048 -0.026 0.000 1.219 37 H CB 1.586 31.336 29.762 -0.019 0.000 1.471 37 H HN 0.600 nan 8.280 nan 0.000 0.491 38 T N -0.973 113.647 114.554 0.110 0.000 2.948 38 T HA 0.539 4.889 4.350 -0.000 0.000 0.285 38 T C 1.425 176.165 174.700 0.067 0.000 1.019 38 T CA -0.411 61.723 62.100 0.056 0.000 1.013 38 T CB 1.628 70.494 68.868 -0.004 0.000 1.117 38 T HN 0.601 nan 8.240 nan 0.000 0.533 39 A N 1.280 124.117 122.820 0.027 0.000 1.933 39 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 39 A C 2.437 180.047 177.584 0.042 0.000 1.175 39 A CA 1.979 54.032 52.037 0.026 0.000 0.628 39 A CB -1.470 17.533 19.000 0.005 0.000 0.814 39 A HN 1.243 nan 8.150 nan 0.000 0.444 40 S N -1.460 114.261 115.700 0.034 0.000 2.595 40 S HA 0.295 4.765 4.470 -0.000 0.000 0.235 40 S C 1.421 176.131 174.600 0.184 0.000 0.974 40 S CA 1.101 59.346 58.200 0.074 0.000 0.942 40 S CB -0.711 62.486 63.200 -0.006 0.000 0.766 40 S HN 1.999 nan 8.310 nan 0.000 0.536 41 G N 0.740 109.640 108.800 0.168 0.000 2.136 41 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.242 41 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.242 41 G C -0.062 174.955 174.900 0.195 0.000 0.989 41 G CA 0.165 45.370 45.100 0.174 0.000 0.682 41 G HN 0.725 nan 8.290 nan 0.000 0.522 42 H N -0.774 118.306 119.070 0.016 0.000 2.551 42 H HA 0.562 5.118 4.556 -0.000 0.000 0.358 42 H C 0.270 175.547 175.328 -0.085 0.000 1.151 42 H CA 0.083 56.120 56.048 -0.019 0.000 1.374 42 H CB 1.262 31.014 29.762 -0.018 0.000 1.473 42 H HN 0.180 nan 8.280 nan 0.000 0.574 43 I N 1.344 121.885 120.570 -0.048 0.000 2.466 43 I HA 0.257 4.427 4.170 -0.000 0.000 0.289 43 I C 0.326 176.314 176.117 -0.215 0.000 1.026 43 I CA -0.547 60.594 61.300 -0.264 0.000 1.078 43 I CB 2.119 39.887 38.000 -0.387 0.000 1.249 43 I HN 0.571 nan 8.210 nan 0.000 0.429 44 G N 5.029 113.670 108.800 -0.264 0.000 2.379 44 G HA2 0.611 4.571 3.960 -0.000 0.000 0.327 44 G HA3 0.611 4.571 3.960 -0.000 0.000 0.327 44 G C -1.600 173.140 174.900 -0.267 0.000 1.145 44 G CA -0.247 44.758 45.100 -0.159 0.000 0.905 44 G HN 0.389 nan 8.290 nan 0.000 0.466 45 Y N 0.257 120.539 120.300 -0.030 0.000 2.360 45 Y HA 0.631 5.180 4.550 -0.000 0.000 0.337 45 Y C 0.815 176.720 175.900 0.008 0.000 1.039 45 Y CA -0.207 57.899 58.100 0.010 0.000 1.109 45 Y CB 2.700 41.185 38.460 0.041 0.000 1.201 45 Y HN 0.741 nan 8.280 nan 0.000 0.458 46 G N 1.833 110.725 108.800 0.154 0.000 2.620 46 G HA2 0.581 4.541 3.960 -0.000 0.000 0.301 46 G HA3 0.581 4.541 3.960 -0.000 0.000 0.301 46 G C -1.954 173.027 174.900 0.134 0.000 1.347 46 G CA -0.704 44.453 45.100 0.094 0.000 0.971 46 G HN 0.526 nan 8.290 nan 0.000 0.488 47 E N -0.932 119.342 120.200 0.123 0.000 2.343 47 E HA 0.660 5.010 4.350 -0.000 0.000 0.270 47 E C -0.757 175.891 176.600 0.080 0.000 0.895 47 E CA -0.885 55.601 56.400 0.143 0.000 0.767 47 E CB 2.393 32.223 29.700 0.217 0.000 1.248 47 E HN 0.876 nan 8.360 nan 0.000 0.440 48 C N 0.544 119.889 119.300 0.075 0.000 3.086 48 C HA 0.786 5.245 4.460 -0.000 0.000 0.311 48 C C -0.640 174.376 174.990 0.044 0.000 1.260 48 C CA -0.784 58.252 59.018 0.029 0.000 1.426 48 C CB 1.153 28.883 27.740 -0.017 0.000 1.826 48 C HN 0.512 nan 8.230 nan 0.000 0.474 49 S N 2.667 118.381 115.700 0.023 0.000 2.252 49 S HA 0.579 5.049 4.470 -0.000 0.000 0.187 49 S C -2.738 171.868 174.600 0.011 0.000 1.587 49 S CA -0.639 57.618 58.200 0.094 0.000 1.215 49 S CB -0.129 63.214 63.200 0.238 0.000 1.085 49 S HN 0.745 nan 8.310 nan 0.000 0.466 50 P HA 0.115 nan 4.420 nan 0.000 0.262 50 P C -1.092 176.288 177.300 0.134 0.000 1.182 50 P CA 0.186 63.235 63.100 -0.084 0.000 0.761 50 P CB 0.033 31.702 31.700 -0.052 0.000 0.795 51 F N 3.846 123.877 119.950 0.136 0.000 2.513 51 F HA 0.325 4.852 4.527 -0.000 0.000 0.358 51 F C 1.274 177.100 175.800 0.043 0.000 1.118 51 F CA -0.561 57.475 58.000 0.060 0.000 1.037 51 F CB 0.847 39.785 39.000 -0.103 0.000 1.276 51 F HN 0.249 nan 8.300 nan 0.000 0.446 52 M N 1.484 121.030 119.600 -0.090 0.000 2.106 52 M HA -0.188 4.292 4.480 -0.000 0.000 0.259 52 M C 1.993 178.327 176.300 0.057 0.000 1.068 52 M CA 2.465 57.756 55.300 -0.016 0.000 1.100 52 M CB -0.377 32.178 32.600 -0.076 0.000 1.351 52 M HN 0.676 nan 8.290 nan 0.000 0.404 53 T N -2.169 112.433 114.554 0.080 0.000 3.160 53 T HA 0.148 4.498 4.350 -0.000 0.000 0.257 53 T C 1.310 176.136 174.700 0.209 0.000 1.147 53 T CA 0.453 62.645 62.100 0.153 0.000 1.064 53 T CB -0.276 68.688 68.868 0.159 0.000 0.949 53 T HN 0.404 nan 8.240 nan 0.000 0.526 54 I N -1.135 119.575 120.570 0.235 0.000 4.046 54 I HA 0.202 4.371 4.170 -0.000 0.000 0.285 54 I C 2.092 178.177 176.117 -0.052 0.000 1.183 54 I CA -0.127 61.216 61.300 0.072 0.000 1.337 54 I CB 0.080 38.096 38.000 0.027 0.000 1.478 54 I HN 0.140 nan 8.210 nan 0.000 0.452 55 H N 1.310 120.399 119.070 0.031 0.000 2.403 55 H HA 0.111 4.667 4.556 -0.000 0.000 0.298 55 H C 1.488 176.816 175.328 -0.000 0.000 1.059 55 H CA 1.236 57.262 56.048 -0.038 0.000 1.363 55 H CB 0.058 29.746 29.762 -0.123 0.000 1.410 55 H HN 0.462 nan 8.280 nan 0.000 0.528 56 G N 0.476 109.355 108.800 0.133 0.000 2.160 56 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.244 56 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.244 56 G C -0.332 174.612 174.900 0.073 0.000 1.022 56 G CA 0.406 45.558 45.100 0.086 0.000 0.741 56 G HN 0.492 nan 8.290 nan 0.000 0.508 57 E N -0.578 119.670 120.200 0.079 0.000 2.369 57 E HA 0.719 5.068 4.350 -0.000 0.000 0.270 57 E C -0.031 176.579 176.600 0.017 0.000 0.909 57 E CA -0.351 56.068 56.400 0.032 0.000 0.775 57 E CB 2.039 31.734 29.700 -0.009 0.000 1.270 57 E HN 0.508 nan 8.360 nan 0.000 0.445 58 S N 0.421 116.122 115.700 0.002 0.000 2.671 58 S HA 0.326 4.795 4.470 -0.000 0.000 0.299 58 S C 0.781 175.379 174.600 -0.002 0.000 1.116 58 S CA -0.821 57.375 58.200 -0.008 0.000 0.912 58 S CB 1.366 64.558 63.200 -0.014 0.000 1.130 58 S HN 0.763 nan 8.310 nan 0.000 0.501 59 M N 0.733 120.330 119.600 -0.006 0.000 2.106 59 M HA -0.168 4.312 4.480 -0.000 0.000 0.259 59 M C 0.849 177.164 176.300 0.025 0.000 1.068 59 M CA 2.097 57.403 55.300 0.009 0.000 1.100 59 M CB -0.577 32.010 32.600 -0.020 0.000 1.351 59 M HN 0.763 nan 8.290 nan 0.000 0.404 60 D N -0.155 120.242 120.400 -0.005 0.000 2.097 60 D HA -0.143 4.496 4.640 -0.000 0.000 0.195 60 D C 2.054 178.384 176.300 0.051 0.000 0.989 60 D CA 2.266 56.269 54.000 0.005 0.000 0.827 60 D CB -0.522 40.265 40.800 -0.021 0.000 0.966 60 D HN 0.565 nan 8.370 nan 0.000 0.456 61 T N -0.864 113.706 114.554 0.028 0.000 2.857 61 T HA 0.058 4.408 4.350 -0.000 0.000 0.266 61 T C 2.152 176.857 174.700 0.007 0.000 1.048 61 T CA 1.348 63.458 62.100 0.017 0.000 1.139 61 T CB -0.322 68.555 68.868 0.015 0.000 0.874 61 T HN 0.067 nan 8.240 nan 0.000 0.455 62 A N 1.156 123.993 122.820 0.028 0.000 1.892 62 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 62 A C 2.056 179.669 177.584 0.049 0.000 1.188 62 A CA 1.638 53.693 52.037 0.030 0.000 0.631 62 A CB -1.348 17.677 19.000 0.041 0.000 0.822 62 A HN 0.524 nan 8.150 nan 0.000 0.447 63 F N 0.596 120.509 119.950 -0.061 0.000 2.269 63 F HA -0.136 4.391 4.527 -0.000 0.000 0.301 63 F C 1.923 177.648 175.800 -0.124 0.000 1.082 63 F CA 1.416 59.375 58.000 -0.069 0.000 1.360 63 F CB 0.052 39.014 39.000 -0.064 0.000 1.041 63 F HN 0.190 nan 8.300 nan 0.000 0.512 64 I N -1.608 118.915 120.570 -0.079 0.000 2.385 64 I HA -0.143 4.026 4.170 -0.000 0.000 0.244 64 I C 2.253 177.970 176.117 -0.667 0.000 1.089 64 I CA 0.772 61.887 61.300 -0.307 0.000 1.410 64 I CB -1.199 36.671 38.000 -0.217 0.000 1.117 64 I HN -0.142 nan 8.210 nan 0.000 0.429 65 V N 1.983 121.589 119.914 -0.514 0.000 2.392 65 V HA -0.196 3.924 4.120 -0.000 0.000 0.249 65 V C 2.751 178.641 176.094 -0.339 0.000 1.059 65 V CA 2.121 64.107 62.300 -0.522 0.000 1.051 65 V CB -1.531 30.212 31.823 -0.134 0.000 0.658 65 V HN 0.570 nan 8.190 nan 0.000 0.455 66 G N -0.894 107.790 108.800 -0.193 0.000 2.475 66 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 66 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 66 G C 1.487 176.339 174.900 -0.079 0.000 1.125 66 G CA 0.884 45.980 45.100 -0.006 0.000 0.755 66 G HN 0.582 nan 8.290 nan 0.000 0.565 67 Q N -0.862 118.789 119.800 -0.248 0.000 2.083 67 Q HA -0.063 4.277 4.340 -0.000 0.000 0.198 67 Q C 2.332 178.307 176.000 -0.042 0.000 0.969 67 Q CA 0.956 56.654 55.803 -0.175 0.000 0.838 67 Q CB -0.229 28.365 28.738 -0.240 0.000 0.900 67 Q HN 0.547 nan 8.270 nan 0.000 0.436 68 Y N 1.092 121.332 120.300 -0.100 0.000 2.114 68 Y HA -0.246 4.304 4.550 -0.000 0.000 0.282 68 Y C 2.096 177.904 175.900 -0.153 0.000 1.165 68 Y CA 0.781 58.820 58.100 -0.102 0.000 1.148 68 Y CB -0.882 37.526 38.460 -0.088 0.000 0.972 68 Y HN 0.094 nan 8.280 nan 0.000 0.504 69 L N -0.876 120.290 121.223 -0.095 0.000 2.005 69 L HA -0.191 4.148 4.340 -0.000 0.000 0.207 69 L C 2.740 179.412 176.870 -0.331 0.000 1.072 69 L CA 1.128 55.757 54.840 -0.351 0.000 0.744 69 L CB -1.069 40.510 42.059 -0.800 0.000 0.895 69 L HN 0.188 nan 8.230 nan 0.000 0.433 70 A N 0.404 123.093 122.820 -0.219 0.000 1.873 70 A HA -0.329 3.991 4.320 -0.000 0.000 0.218 70 A C 2.303 179.885 177.584 -0.003 0.000 1.193 70 A CA 2.419 54.474 52.037 0.031 0.000 0.629 70 A CB -0.608 18.480 19.000 0.146 0.000 0.826 70 A HN 0.270 nan 8.150 nan 0.000 0.447 71 K N -0.849 119.544 120.400 -0.011 0.000 2.059 71 K HA -0.166 4.154 4.320 -0.000 0.000 0.212 71 K C 1.881 178.469 176.600 -0.019 0.000 1.050 71 K CA 1.913 58.197 56.287 -0.005 0.000 0.927 71 K CB -0.720 31.786 32.500 0.010 0.000 0.714 71 K HN 0.435 nan 8.250 nan 0.000 0.447 72 G N -0.366 108.410 108.800 -0.040 0.000 2.484 72 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.218 72 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.218 72 G C 1.329 176.204 174.900 -0.041 0.000 1.130 72 G CA 0.442 45.515 45.100 -0.045 0.000 0.784 72 G HN 0.227 nan 8.290 nan 0.000 0.543 73 L N 0.712 121.911 121.223 -0.040 0.000 2.307 73 L HA 0.189 4.528 4.340 -0.000 0.000 0.211 73 L C 0.638 177.511 176.870 0.005 0.000 1.099 73 L CA -0.278 54.553 54.840 -0.014 0.000 0.816 73 L CB -0.147 41.921 42.059 0.015 0.000 0.952 73 L HN 0.046 nan 8.230 nan 0.000 0.455 74 I N 1.522 122.097 120.570 0.009 0.000 2.828 74 I HA -0.061 4.109 4.170 -0.000 0.000 0.292 74 I C 1.441 177.556 176.117 -0.003 0.000 1.206 74 I CA 1.398 62.703 61.300 0.009 0.000 1.420 74 I CB -0.591 37.412 38.000 0.005 0.000 1.368 74 I HN 0.436 nan 8.210 nan 0.000 0.556 75 G N 4.443 113.241 108.800 -0.004 0.000 2.195 75 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.224 75 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.224 75 G C 0.368 175.258 174.900 -0.017 0.000 0.990 75 G CA 0.205 45.298 45.100 -0.011 0.000 0.639 75 G HN 0.847 nan 8.290 nan 0.000 0.514 76 T N -1.365 113.179 114.554 -0.017 0.000 2.881 76 T HA 0.669 5.019 4.350 -0.000 0.000 0.278 76 T C 0.440 175.119 174.700 -0.035 0.000 0.982 76 T CA 0.512 62.597 62.100 -0.025 0.000 0.989 76 T CB 1.900 70.754 68.868 -0.023 0.000 1.058 76 T HN 1.008 nan 8.240 nan 0.000 0.529 77 S N -0.104 115.568 115.700 -0.047 0.000 2.465 77 S HA 0.182 4.652 4.470 -0.000 0.000 0.279 77 S C 1.543 176.096 174.600 -0.080 0.000 1.201 77 S CA -0.749 57.409 58.200 -0.070 0.000 1.053 77 S CB -0.786 62.367 63.200 -0.078 0.000 0.953 77 S HN 0.970 nan 8.310 nan 0.000 0.488 78 C N 5.374 124.618 119.300 -0.093 0.000 2.485 78 C HA 0.203 4.663 4.460 -0.000 0.000 0.283 78 C C 1.717 176.626 174.990 -0.134 0.000 1.478 78 C CA -0.168 58.793 59.018 -0.095 0.000 1.741 78 C CB -1.979 25.706 27.740 -0.091 0.000 1.675 78 C HN 0.856 nan 8.230 nan 0.000 0.573 79 L N 0.217 121.351 121.223 -0.150 0.000 2.416 79 L HA 0.146 4.485 4.340 -0.000 0.000 0.216 79 L C 0.680 177.485 176.870 -0.108 0.000 1.098 79 L CA 0.570 55.318 54.840 -0.154 0.000 0.840 79 L CB -0.416 41.525 42.059 -0.196 0.000 0.981 79 L HN 0.180 nan 8.230 nan 0.000 0.462 80 D N 1.335 121.681 120.400 -0.089 0.000 2.671 80 D HA 0.088 4.728 4.640 -0.000 0.000 0.228 80 D C 1.521 177.779 176.300 -0.070 0.000 1.102 80 D CA 0.265 54.226 54.000 -0.065 0.000 1.044 80 D CB 0.308 41.078 40.800 -0.049 0.000 1.113 80 D HN 0.255 nan 8.370 nan 0.000 0.480 81 I N -0.136 120.371 120.570 -0.105 0.000 2.163 81 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 81 I C 2.260 178.343 176.117 -0.057 0.000 1.085 81 I CA 0.795 62.014 61.300 -0.135 0.000 1.347 81 I CB -0.043 37.766 38.000 -0.318 0.000 1.044 81 I HN 0.108 nan 8.210 nan 0.000 0.408 82 V N 0.343 120.239 119.914 -0.031 0.000 2.261 82 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 82 V C 2.696 178.790 176.094 0.000 0.000 1.047 82 V CA 2.286 64.588 62.300 0.002 0.000 1.015 82 V CB -0.679 31.149 31.823 0.009 0.000 0.642 82 V HN 0.530 nan 8.190 nan 0.000 0.446 83 S N 0.694 116.387 115.700 -0.011 0.000 2.374 83 S HA -0.286 4.183 4.470 -0.000 0.000 0.227 83 S C 1.873 176.465 174.600 -0.012 0.000 1.037 83 S CA 2.283 60.476 58.200 -0.011 0.000 1.024 83 S CB -0.530 62.659 63.200 -0.018 0.000 0.861 83 S HN 0.656 nan 8.310 nan 0.000 0.456 84 N N 0.965 119.654 118.700 -0.018 0.000 2.270 84 N HA 0.080 4.819 4.740 -0.000 0.000 0.181 84 N C 1.916 177.420 175.510 -0.011 0.000 1.016 84 N CA 1.280 54.319 53.050 -0.018 0.000 0.870 84 N CB -0.710 37.767 38.487 -0.018 0.000 0.979 84 N HN 0.444 nan 8.380 nan 0.000 0.431 85 S N 0.794 116.497 115.700 0.005 0.000 2.402 85 S HA 0.002 4.472 4.470 -0.000 0.000 0.229 85 S C 1.946 176.555 174.600 0.014 0.000 1.021 85 S CA 0.465 58.677 58.200 0.020 0.000 0.974 85 S CB -0.079 63.148 63.200 0.045 0.000 0.800 85 S HN 0.145 nan 8.310 nan 0.000 0.484 86 L N 1.003 122.233 121.223 0.013 0.000 2.056 86 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 86 L C 2.156 179.027 176.870 0.002 0.000 1.078 86 L CA 0.850 55.700 54.840 0.016 0.000 0.749 86 L CB -0.570 41.500 42.059 0.017 0.000 0.901 86 L HN 0.255 nan 8.230 nan 0.000 0.433 87 L N -0.772 120.445 121.223 -0.011 0.000 2.013 87 L HA -0.265 4.074 4.340 -0.000 0.000 0.212 87 L C 2.369 179.218 176.870 -0.036 0.000 1.073 87 L CA 1.973 56.799 54.840 -0.023 0.000 0.753 87 L CB -0.532 41.509 42.059 -0.031 0.000 0.890 87 L HN 0.261 nan 8.230 nan 0.000 0.432 88 M N -1.060 118.510 119.600 -0.049 0.000 2.086 88 M HA -0.213 4.267 4.480 -0.000 0.000 0.261 88 M C 1.878 178.158 176.300 -0.034 0.000 1.067 88 M CA 1.915 57.171 55.300 -0.073 0.000 1.116 88 M CB -0.796 31.743 32.600 -0.100 0.000 1.348 88 M HN 0.217 nan 8.290 nan 0.000 0.407 89 D N 0.766 121.160 120.400 -0.009 0.000 2.149 89 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 89 D C 1.889 178.208 176.300 0.033 0.000 0.990 89 D CA 1.621 55.633 54.000 0.020 0.000 0.839 89 D CB -0.170 40.654 40.800 0.039 0.000 0.948 89 D HN 0.373 nan 8.370 nan 0.000 0.460 90 A N -0.018 122.810 122.820 0.014 0.000 2.119 90 A HA -0.018 4.301 4.320 -0.000 0.000 0.217 90 A C 2.255 179.837 177.584 -0.004 0.000 1.153 90 A CA 0.413 52.456 52.037 0.009 0.000 0.692 90 A CB -0.360 18.639 19.000 -0.002 0.000 0.799 90 A HN 0.192 nan 8.150 nan 0.000 0.458 91 I N -1.511 119.051 120.570 -0.013 0.000 2.400 91 I HA 0.201 4.371 4.170 -0.000 0.000 0.248 91 I C 0.701 176.813 176.117 -0.009 0.000 1.109 91 I CA 0.945 62.229 61.300 -0.027 0.000 1.425 91 I CB 0.271 38.248 38.000 -0.038 0.000 1.094 91 I HN 0.277 nan 8.210 nan 0.000 0.425 92 I N -1.303 119.282 120.570 0.025 0.000 2.722 92 I HA 0.187 4.357 4.170 -0.000 0.000 0.292 92 I C -1.207 174.972 176.117 0.103 0.000 1.267 92 I CA -0.794 60.546 61.300 0.066 0.000 1.036 92 I CB 2.208 40.260 38.000 0.086 0.000 1.281 92 I HN -0.124 nan 8.210 nan 0.000 0.423 93 Y N 6.796 127.099 120.300 0.005 0.000 2.357 93 Y HA 0.526 5.076 4.550 -0.000 0.000 0.340 93 Y C 1.061 176.973 175.900 0.021 0.000 1.260 93 Y CA 1.594 59.699 58.100 0.009 0.000 1.425 93 Y CB 0.889 39.350 38.460 0.002 0.000 1.326 93 Y HN 0.896 nan 8.280 nan 0.000 0.580 94 G N 3.425 111.746 108.800 -0.798 0.000 2.614 94 G HA2 -0.411 3.548 3.960 -0.000 0.000 0.303 94 G HA3 -0.411 3.548 3.960 -0.000 0.000 0.303 94 G C 0.224 175.012 174.900 -0.187 0.000 1.270 94 G CA 0.392 45.182 45.100 -0.516 0.000 0.988 94 G HN 1.257 nan 8.290 nan 0.000 0.551 95 N N -0.645 117.999 118.700 -0.092 0.000 2.727 95 N HA -0.213 4.526 4.740 -0.000 0.000 0.249 95 N C 1.472 176.955 175.510 -0.046 0.000 1.048 95 N CA 1.131 54.156 53.050 -0.042 0.000 0.714 95 N CB -0.960 37.517 38.487 -0.015 0.000 0.959 95 N HN 0.663 nan 8.380 nan 0.000 0.544 96 S N -0.377 115.297 115.700 -0.045 0.000 2.382 96 S HA -0.160 4.309 4.470 -0.000 0.000 0.228 96 S C 2.141 176.725 174.600 -0.027 0.000 1.027 96 S CA 1.057 59.245 58.200 -0.019 0.000 0.991 96 S CB -0.079 63.129 63.200 0.012 0.000 0.823 96 S HN 0.737 nan 8.310 nan 0.000 0.469 97 C N 1.389 120.625 119.300 -0.107 0.000 2.386 97 C HA -0.138 4.322 4.460 -0.000 0.000 0.279 97 C C 2.457 177.390 174.990 -0.096 0.000 1.208 97 C CA 1.184 60.050 59.018 -0.253 0.000 1.747 97 C CB -1.217 26.171 27.740 -0.586 0.000 2.046 97 C HN 0.573 nan 8.230 nan 0.000 0.453 98 I N 1.111 121.654 120.570 -0.045 0.000 2.226 98 I HA -0.136 4.033 4.170 -0.000 0.000 0.245 98 I C 2.403 178.621 176.117 0.169 0.000 1.100 98 I CA 1.764 63.102 61.300 0.064 0.000 1.374 98 I CB -0.701 37.339 38.000 0.066 0.000 1.057 98 I HN 0.340 nan 8.210 nan 0.000 0.413 99 K N 0.233 120.689 120.400 0.093 0.000 2.074 99 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 99 K C 2.315 179.014 176.600 0.166 0.000 1.048 99 K CA 1.921 58.275 56.287 0.111 0.000 0.926 99 K CB -0.442 32.076 32.500 0.030 0.000 0.713 99 K HN 0.577 nan 8.250 nan 0.000 0.444 100 S N 0.829 116.592 115.700 0.105 0.000 2.383 100 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 100 S C 2.226 176.895 174.600 0.116 0.000 1.030 100 S CA 1.137 59.397 58.200 0.099 0.000 1.002 100 S CB -0.308 62.927 63.200 0.058 0.000 0.829 100 S HN 0.309 nan 8.310 nan 0.000 0.467 101 A N 0.930 123.815 122.820 0.109 0.000 1.883 101 A HA 0.084 4.404 4.320 -0.000 0.000 0.217 101 A C 1.953 179.558 177.584 0.034 0.000 1.186 101 A CA 1.500 53.570 52.037 0.056 0.000 0.624 101 A CB -1.188 17.817 19.000 0.008 0.000 0.822 101 A HN 0.584 nan 8.150 nan 0.000 0.444 102 F N -0.067 119.904 119.950 0.035 0.000 2.102 102 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 102 F C 2.304 178.134 175.800 0.051 0.000 1.105 102 F CA 1.756 59.774 58.000 0.030 0.000 1.239 102 F CB -0.515 38.491 39.000 0.011 0.000 0.991 102 F HN 0.327 nan 8.300 nan 0.000 0.474 103 N N 0.819 119.674 118.700 0.258 0.000 2.043 103 N HA -0.194 4.545 4.740 -0.000 0.000 0.193 103 N C 1.799 177.469 175.510 0.267 0.000 1.037 103 N CA 1.599 54.789 53.050 0.234 0.000 0.851 103 N CB -0.317 38.303 38.487 0.222 0.000 1.027 103 N HN 0.196 nan 8.380 nan 0.000 0.422 104 I N 0.305 120.992 120.570 0.195 0.000 2.151 104 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 104 I C 2.337 178.542 176.117 0.146 0.000 1.080 104 I CA 1.275 62.674 61.300 0.166 0.000 1.339 104 I CB -0.533 37.522 38.000 0.091 0.000 1.039 104 I HN 0.255 nan 8.210 nan 0.000 0.409 105 A N 1.005 123.875 122.820 0.083 0.000 1.883 105 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 105 A C 2.308 179.909 177.584 0.028 0.000 1.186 105 A CA 1.597 53.651 52.037 0.029 0.000 0.624 105 A CB -0.960 18.003 19.000 -0.062 0.000 0.822 105 A HN 0.402 nan 8.150 nan 0.000 0.444 106 L N -2.395 118.857 121.223 0.048 0.000 2.012 106 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 106 L C 2.618 179.448 176.870 -0.067 0.000 1.073 106 L CA 1.827 56.655 54.840 -0.020 0.000 0.748 106 L CB -0.771 41.269 42.059 -0.032 0.000 0.891 106 L HN 0.459 nan 8.230 nan 0.000 0.431 107 Y N 0.093 120.390 120.300 -0.006 0.000 2.224 107 Y HA -0.301 4.249 4.550 -0.000 0.000 0.289 107 Y C 2.464 178.279 175.900 -0.141 0.000 1.146 107 Y CA 1.744 59.824 58.100 -0.033 0.000 1.182 107 Y CB -0.352 38.133 38.460 0.043 0.000 0.983 107 Y HN 0.274 nan 8.280 nan 0.000 0.524 108 D N -0.031 120.405 120.400 0.059 0.000 2.087 108 D HA -0.178 4.462 4.640 -0.000 0.000 0.192 108 D C 2.063 178.319 176.300 -0.073 0.000 0.993 108 D CA 1.250 55.240 54.000 -0.017 0.000 0.828 108 D CB -0.253 40.563 40.800 0.027 0.000 0.968 108 D HN 0.093 nan 8.370 nan 0.000 0.448 109 L N 0.751 121.936 121.223 -0.063 0.000 2.043 109 L HA -0.094 4.245 4.340 -0.000 0.000 0.212 109 L C 2.534 179.320 176.870 -0.140 0.000 1.075 109 L CA 1.761 56.563 54.840 -0.063 0.000 0.752 109 L CB -1.557 40.461 42.059 -0.070 0.000 0.891 109 L HN 0.107 nan 8.230 nan 0.000 0.432 110 A N -0.835 121.828 122.820 -0.261 0.000 1.877 110 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 110 A C 2.505 179.655 177.584 -0.722 0.000 1.186 110 A CA 1.876 53.647 52.037 -0.443 0.000 0.620 110 A CB -0.871 17.818 19.000 -0.517 0.000 0.822 110 A HN 0.398 nan 8.150 nan 0.000 0.443 111 A N -0.760 121.547 122.820 -0.854 0.000 1.883 111 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 111 A C 2.129 179.545 177.584 -0.280 0.000 1.186 111 A CA 1.783 53.398 52.037 -0.704 0.000 0.624 111 A CB -0.693 18.064 19.000 -0.404 0.000 0.822 111 A HN 0.655 nan 8.150 nan 0.000 0.444 112 Q N -1.641 118.068 119.800 -0.153 0.000 2.077 112 Q HA -0.290 4.049 4.340 -0.000 0.000 0.206 112 Q C 2.081 178.102 176.000 0.035 0.000 0.989 112 Q CA 2.051 57.846 55.803 -0.014 0.000 0.853 112 Q CB -0.362 28.432 28.738 0.093 0.000 0.907 112 Q HN 0.938 nan 8.270 nan 0.000 0.418 113 H N -0.250 118.769 119.070 -0.085 0.000 2.387 113 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 113 H C 1.542 176.842 175.328 -0.046 0.000 1.090 113 H CA 1.619 57.623 56.048 -0.074 0.000 1.332 113 H CB 0.037 29.722 29.762 -0.129 0.000 1.386 113 H HN 0.257 nan 8.280 nan 0.000 0.516 114 A N -0.601 122.184 122.820 -0.059 0.000 2.218 114 A HA 0.282 4.602 4.320 -0.000 0.000 0.209 114 A C 1.882 179.446 177.584 -0.034 0.000 1.168 114 A CA 0.729 52.753 52.037 -0.021 0.000 0.804 114 A CB -0.726 18.367 19.000 0.156 0.000 0.834 114 A HN 0.743 nan 8.150 nan 0.000 0.482 115 G N -0.993 107.775 108.800 -0.054 0.000 2.198 115 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.260 115 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.260 115 G C -0.085 174.798 174.900 -0.029 0.000 1.025 115 G CA 0.695 45.772 45.100 -0.039 0.000 0.769 115 G HN 0.495 nan 8.290 nan 0.000 0.507 116 L N 0.325 121.529 121.223 -0.031 0.000 2.323 116 L HA 0.624 4.963 4.340 -0.000 0.000 0.265 116 L C -1.857 174.961 176.870 -0.086 0.000 1.012 116 L CA -2.790 52.024 54.840 -0.043 0.000 0.820 116 L CB 2.340 44.407 42.059 0.014 0.000 1.334 116 L HN -0.118 nan 8.230 nan 0.000 0.427 117 P HA 0.035 nan 4.420 nan 0.000 0.272 117 P C 0.831 178.003 177.300 -0.213 0.000 1.223 117 P CA -0.271 62.747 63.100 -0.138 0.000 0.784 117 P CB 1.284 32.929 31.700 -0.091 0.000 0.923 118 L N 2.391 123.401 121.223 -0.355 0.000 1.997 118 L HA -0.281 4.059 4.340 -0.000 0.000 0.216 118 L C 2.751 179.623 176.870 0.004 0.000 1.074 118 L CA 2.231 56.895 54.840 -0.293 0.000 0.763 118 L CB -0.953 40.676 42.059 -0.717 0.000 0.890 118 L HN 0.449 nan 8.230 nan 0.000 0.434 119 Y N -0.865 119.572 120.300 0.229 0.000 2.151 119 Y HA -0.239 4.311 4.550 -0.000 0.000 0.284 119 Y C 2.294 178.287 175.900 0.156 0.000 1.166 119 Y CA 1.180 59.433 58.100 0.256 0.000 1.163 119 Y CB -1.259 37.377 38.460 0.294 0.000 0.974 119 Y HN 0.117 nan 8.280 nan 0.000 0.511 120 A N 0.404 122.920 122.820 -0.508 0.000 1.929 120 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 120 A C 2.149 179.715 177.584 -0.030 0.000 1.176 120 A CA 1.167 53.034 52.037 -0.283 0.000 0.628 120 A CB -1.426 17.311 19.000 -0.438 0.000 0.816 120 A HN 0.630 nan 8.150 nan 0.000 0.444 121 F N 0.546 120.422 119.950 -0.123 0.000 2.216 121 F HA -0.045 4.481 4.527 -0.000 0.000 0.300 121 F C 1.473 177.288 175.800 0.026 0.000 1.085 121 F CA 1.268 59.250 58.000 -0.029 0.000 1.326 121 F CB -0.091 38.907 39.000 -0.004 0.000 1.027 121 F HN 0.115 nan 8.300 nan 0.000 0.497 122 L N -0.225 121.010 121.223 0.020 0.000 2.591 122 L HA 0.232 4.572 4.340 -0.000 0.000 0.228 122 L C 1.604 178.449 176.870 -0.042 0.000 1.133 122 L CA 0.591 55.404 54.840 -0.045 0.000 0.880 122 L CB -0.884 41.200 42.059 0.041 0.000 1.033 122 L HN 0.386 nan 8.230 nan 0.000 0.450 123 G N 0.103 108.885 108.800 -0.031 0.000 2.137 123 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.237 123 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.237 123 G C 0.459 175.395 174.900 0.059 0.000 1.002 123 G CA -0.068 45.029 45.100 -0.005 0.000 0.702 123 G HN 0.508 nan 8.290 nan 0.000 0.515 124 G N -0.500 108.379 108.800 0.131 0.000 2.535 124 G HA2 0.807 4.766 3.960 -0.000 0.000 0.303 124 G HA3 0.807 4.766 3.960 -0.000 0.000 0.303 124 G C -0.121 174.944 174.900 0.274 0.000 1.237 124 G CA -0.061 45.159 45.100 0.200 0.000 0.986 124 G HN 1.011 nan 8.290 nan 0.000 0.494 125 K N -0.614 119.923 120.400 0.228 0.000 2.568 125 K HA 0.320 4.640 4.320 -0.000 0.000 0.273 125 K C -1.249 175.369 176.600 0.031 0.000 0.951 125 K CA -0.972 55.440 56.287 0.208 0.000 0.854 125 K CB 2.079 34.655 32.500 0.128 0.000 1.424 125 K HN 0.322 nan 8.250 nan 0.000 0.427 126 K N 2.111 122.489 120.400 -0.036 0.000 2.278 126 K HA 0.022 4.341 4.320 -0.000 0.000 0.237 126 K C -0.606 175.952 176.600 -0.069 0.000 1.229 126 K CA 0.097 56.294 56.287 -0.150 0.000 1.155 126 K CB -0.182 32.202 32.500 -0.193 0.000 1.590 126 K HN 0.569 nan 8.250 nan 0.000 0.290 127 D N 1.138 121.510 120.400 -0.047 0.000 2.538 127 D HA 0.022 4.662 4.640 -0.000 0.000 0.231 127 D C -0.319 175.963 176.300 -0.031 0.000 1.229 127 D CA -0.415 53.569 54.000 -0.026 0.000 0.828 127 D CB 0.186 40.984 40.800 -0.003 0.000 1.035 127 D HN 0.323 nan 8.370 nan 0.000 0.495 128 K N -0.312 120.056 120.400 -0.053 0.000 2.597 128 K HA 0.469 4.788 4.320 -0.000 0.000 0.282 128 K C -0.834 175.711 176.600 -0.091 0.000 0.975 128 K CA -1.167 55.092 56.287 -0.047 0.000 0.867 128 K CB 1.260 33.754 32.500 -0.010 0.000 1.465 128 K HN 0.042 nan 8.250 nan 0.000 0.417 129 I N -0.407 120.112 120.570 -0.085 0.000 2.365 129 I HA 0.449 4.619 4.170 -0.000 0.000 0.291 129 I C -0.561 175.421 176.117 -0.226 0.000 1.004 129 I CA -0.897 60.325 61.300 -0.131 0.000 1.311 129 I CB 0.719 38.668 38.000 -0.086 0.000 1.401 129 I HN 0.481 nan 8.210 nan 0.000 0.491 130 I N 5.944 126.295 120.570 -0.366 0.000 2.312 130 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 130 I C -0.065 175.791 176.117 -0.436 0.000 1.031 130 I CA -0.015 60.843 61.300 -0.738 0.000 1.293 130 I CB 1.120 38.702 38.000 -0.697 0.000 1.403 130 I HN 0.709 nan 8.210 nan 0.000 0.484 131 Q N 5.032 124.647 119.800 -0.309 0.000 2.325 131 Q HA 0.326 4.666 4.340 -0.000 0.000 0.270 131 Q C -0.643 175.403 176.000 0.075 0.000 1.020 131 Q CA -0.473 55.308 55.803 -0.036 0.000 0.785 131 Q CB 2.152 30.921 28.738 0.050 0.000 1.259 131 Q HN 0.609 nan 8.270 nan 0.000 0.452 132 T N 2.235 116.842 114.554 0.088 0.000 2.913 132 T HA 0.238 4.588 4.350 -0.000 0.000 0.287 132 T C -0.320 174.475 174.700 0.157 0.000 1.008 132 T CA -0.520 61.634 62.100 0.090 0.000 1.067 132 T CB 0.596 69.548 68.868 0.141 0.000 0.996 132 T HN 0.768 nan 8.240 nan 0.000 0.513 133 D N 1.167 121.604 120.400 0.061 0.000 2.478 133 D HA 0.330 4.969 4.640 -0.000 0.000 0.274 133 D C -0.962 175.293 176.300 -0.075 0.000 1.234 133 D CA -0.296 53.728 54.000 0.042 0.000 1.069 133 D CB 0.267 41.071 40.800 0.006 0.000 1.113 133 D HN 0.597 nan 8.370 nan 0.000 0.571 134 Y N -2.229 117.909 120.300 -0.270 0.000 2.562 134 Y HA 0.427 4.977 4.550 -0.000 0.000 0.345 134 Y C -1.136 174.651 175.900 -0.187 0.000 1.045 134 Y CA -0.790 57.068 58.100 -0.403 0.000 1.028 134 Y CB 2.496 40.432 38.460 -0.873 0.000 1.297 134 Y HN 0.360 nan 8.280 nan 0.000 0.463 135 T N 4.487 118.971 114.554 -0.116 0.000 2.758 135 T HA 0.418 4.768 4.350 -0.000 0.000 0.285 135 T C -1.075 173.714 174.700 0.148 0.000 0.981 135 T CA -0.530 61.584 62.100 0.024 0.000 0.965 135 T CB 0.832 69.727 68.868 0.044 0.000 0.927 135 T HN 0.371 nan 8.240 nan 0.000 0.448 136 V N 4.009 123.980 119.914 0.094 0.000 2.432 136 V HA 0.237 4.357 4.120 -0.000 0.000 0.271 136 V C 0.765 176.861 176.094 0.005 0.000 1.046 136 V CA -0.538 61.805 62.300 0.072 0.000 0.945 136 V CB 1.102 32.948 31.823 0.037 0.000 0.992 136 V HN 0.950 nan 8.190 nan 0.000 0.471 137 S N 4.599 120.296 115.700 -0.005 0.000 2.572 137 S HA 0.309 4.779 4.470 -0.000 0.000 0.279 137 S C 0.143 174.690 174.600 -0.088 0.000 1.341 137 S CA -0.263 57.868 58.200 -0.115 0.000 1.043 137 S CB 0.599 63.739 63.200 -0.100 0.000 0.887 137 S HN 0.669 nan 8.310 nan 0.000 0.516 138 I N 2.990 123.485 120.570 -0.126 0.000 2.517 138 I HA 0.098 4.268 4.170 -0.000 0.000 0.285 138 I C 0.121 176.208 176.117 -0.049 0.000 1.106 138 I CA 0.789 62.041 61.300 -0.079 0.000 1.402 138 I CB -0.056 37.891 38.000 -0.090 0.000 1.399 138 I HN 0.557 nan 8.210 nan 0.000 0.535 139 D N 5.573 125.959 120.400 -0.023 0.000 2.921 139 D HA 0.127 4.767 4.640 -0.000 0.000 0.329 139 D C -1.152 175.155 176.300 0.011 0.000 1.293 139 D CA -0.497 53.501 54.000 -0.004 0.000 0.964 139 D CB 1.319 42.121 40.800 0.004 0.000 1.435 139 D HN 0.404 nan 8.370 nan 0.000 0.548 140 E N 1.026 121.241 120.200 0.026 0.000 2.414 140 E HA 0.052 4.402 4.350 -0.000 0.000 0.263 140 E C -1.764 174.870 176.600 0.056 0.000 1.000 140 E CA -0.959 55.470 56.400 0.048 0.000 0.914 140 E CB 1.291 31.026 29.700 0.059 0.000 0.948 140 E HN 0.038 nan 8.360 nan 0.000 0.444 141 P HA -0.162 nan 4.420 nan 0.000 0.216 141 P C 0.943 178.219 177.300 -0.040 0.000 1.150 141 P CA 1.296 64.386 63.100 -0.017 0.000 0.843 141 P CB 0.055 31.720 31.700 -0.058 0.000 0.787 142 H N -0.742 118.327 119.070 -0.001 0.000 2.321 142 H HA -0.089 4.467 4.556 -0.000 0.000 0.300 142 H C 2.059 177.388 175.328 0.002 0.000 1.087 142 H CA 1.220 57.269 56.048 0.001 0.000 1.319 142 H CB -0.312 29.452 29.762 0.003 0.000 1.379 142 H HN 0.014 nan 8.280 nan 0.000 0.501 143 K N 1.225 121.703 120.400 0.130 0.000 2.020 143 K HA -0.150 4.169 4.320 -0.000 0.000 0.212 143 K C 2.273 178.898 176.600 0.042 0.000 1.050 143 K CA 1.292 57.621 56.287 0.070 0.000 0.929 143 K CB -0.390 32.142 32.500 0.052 0.000 0.714 143 K HN 0.292 nan 8.250 nan 0.000 0.443 144 M N -0.307 119.308 119.600 0.025 0.000 2.117 144 M HA -0.169 4.311 4.480 -0.000 0.000 0.262 144 M C 2.302 178.602 176.300 -0.000 0.000 1.065 144 M CA 1.753 57.057 55.300 0.007 0.000 1.114 144 M CB -0.338 32.257 32.600 -0.010 0.000 1.361 144 M HN 0.147 nan 8.290 nan 0.000 0.408 145 A N 0.357 123.169 122.820 -0.014 0.000 1.930 145 A HA 0.003 4.322 4.320 -0.000 0.000 0.217 145 A C 2.383 179.970 177.584 0.004 0.000 1.175 145 A CA 1.734 53.759 52.037 -0.019 0.000 0.627 145 A CB -0.832 18.137 19.000 -0.052 0.000 0.815 145 A HN 0.485 nan 8.150 nan 0.000 0.443 146 A N 0.378 123.210 122.820 0.020 0.000 1.877 146 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 146 A C 1.771 179.366 177.584 0.018 0.000 1.186 146 A CA 1.981 54.033 52.037 0.026 0.000 0.620 146 A CB -0.663 18.360 19.000 0.038 0.000 0.822 146 A HN 0.455 nan 8.150 nan 0.000 0.443 147 D N 0.152 120.565 120.400 0.021 0.000 2.104 147 D HA -0.084 4.556 4.640 -0.000 0.000 0.194 147 D C 2.238 178.544 176.300 0.009 0.000 0.994 147 D CA 1.655 55.666 54.000 0.019 0.000 0.830 147 D CB -0.607 40.215 40.800 0.037 0.000 0.959 147 D HN 0.424 nan 8.370 nan 0.000 0.452 148 A N 0.640 123.468 122.820 0.014 0.000 1.948 148 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 148 A C 2.536 180.127 177.584 0.012 0.000 1.177 148 A CA 1.476 53.521 52.037 0.014 0.000 0.636 148 A CB -0.800 18.205 19.000 0.009 0.000 0.815 148 A HN 0.161 nan 8.150 nan 0.000 0.449 149 V N -0.423 119.496 119.914 0.009 0.000 2.237 149 V HA -0.299 3.821 4.120 -0.000 0.000 0.245 149 V C 2.716 178.812 176.094 0.004 0.000 1.046 149 V CA 2.404 64.709 62.300 0.009 0.000 1.007 149 V CB -0.826 31.002 31.823 0.009 0.000 0.638 149 V HN 0.711 nan 8.190 nan 0.000 0.445 150 Q N 0.110 119.908 119.800 -0.004 0.000 2.133 150 Q HA -0.243 4.097 4.340 -0.000 0.000 0.208 150 Q C 1.887 177.872 176.000 -0.025 0.000 0.991 150 Q CA 2.299 58.093 55.803 -0.017 0.000 0.867 150 Q CB -0.572 28.152 28.738 -0.024 0.000 0.911 150 Q HN 0.676 nan 8.270 nan 0.000 0.417 151 I N -0.028 120.520 120.570 -0.038 0.000 2.179 151 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 151 I C 2.458 178.628 176.117 0.088 0.000 1.088 151 I CA 1.641 62.926 61.300 -0.025 0.000 1.357 151 I CB -0.397 37.560 38.000 -0.072 0.000 1.051 151 I HN 0.267 nan 8.210 nan 0.000 0.409 152 K N 1.349 121.782 120.400 0.054 0.000 2.097 152 K HA -0.222 4.098 4.320 -0.000 0.000 0.206 152 K C 2.169 178.783 176.600 0.023 0.000 1.049 152 K CA 1.501 57.820 56.287 0.053 0.000 0.933 152 K CB 0.014 32.535 32.500 0.035 0.000 0.717 152 K HN 0.136 nan 8.250 nan 0.000 0.442 153 K N 0.322 120.727 120.400 0.008 0.000 2.057 153 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 153 K C 1.619 178.201 176.600 -0.031 0.000 1.049 153 K CA 1.554 57.835 56.287 -0.011 0.000 0.931 153 K CB -0.038 32.456 32.500 -0.011 0.000 0.714 153 K HN 0.176 nan 8.250 nan 0.000 0.440 154 N N -0.455 118.230 118.700 -0.025 0.000 2.585 154 N HA -0.069 4.671 4.740 -0.000 0.000 0.188 154 N C 0.947 176.338 175.510 -0.198 0.000 1.102 154 N CA 1.261 54.267 53.050 -0.074 0.000 0.920 154 N CB 0.472 38.952 38.487 -0.012 0.000 0.963 154 N HN 0.468 nan 8.380 nan 0.000 0.447 155 G N -0.952 107.765 108.800 -0.137 0.000 2.179 155 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 155 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 155 G C -0.099 174.685 174.900 -0.193 0.000 0.990 155 G CA -0.548 44.442 45.100 -0.184 0.000 0.646 155 G HN 0.212 nan 8.290 nan 0.000 0.517 156 F N 1.702 121.642 119.950 -0.017 0.000 2.538 156 F HA 0.410 4.937 4.527 -0.000 0.000 0.371 156 F C 1.591 177.401 175.800 0.018 0.000 1.087 156 F CA 0.547 58.557 58.000 0.015 0.000 1.250 156 F CB 0.740 39.759 39.000 0.031 0.000 1.110 156 F HN 0.151 nan 8.300 nan 0.000 0.570 157 E N 2.764 123.086 120.200 0.203 0.000 2.481 157 E HA 0.234 4.583 4.350 -0.000 0.000 0.198 157 E C -0.284 176.387 176.600 0.119 0.000 1.027 157 E CA 0.253 56.725 56.400 0.121 0.000 0.900 157 E CB 0.439 30.185 29.700 0.076 0.000 0.993 157 E HN 0.430 nan 8.360 nan 0.000 0.482 158 I N 1.739 122.402 120.570 0.155 0.000 2.534 158 I HA 0.359 4.529 4.170 -0.000 0.000 0.288 158 I C -0.646 175.522 176.117 0.085 0.000 1.077 158 I CA -0.697 60.663 61.300 0.100 0.000 1.051 158 I CB 2.016 40.075 38.000 0.098 0.000 1.234 158 I HN -0.141 nan 8.210 nan 0.000 0.425 159 I N 5.373 125.970 120.570 0.044 0.000 2.441 159 I HA 0.389 4.558 4.170 -0.000 0.000 0.295 159 I C -0.242 175.873 176.117 -0.003 0.000 0.994 159 I CA -0.735 60.585 61.300 0.033 0.000 1.144 159 I CB 2.055 40.076 38.000 0.035 0.000 1.314 159 I HN 0.504 nan 8.210 nan 0.000 0.445 160 K N 6.012 126.411 120.400 -0.002 0.000 2.339 160 K HA 0.571 4.891 4.320 -0.000 0.000 0.264 160 K C -1.482 175.110 176.600 -0.013 0.000 0.986 160 K CA -0.487 55.787 56.287 -0.023 0.000 0.866 160 K CB 1.444 33.928 32.500 -0.027 0.000 1.103 160 K HN 0.428 nan 8.250 nan 0.000 0.441 161 V N 4.972 124.870 119.914 -0.026 0.000 2.394 161 V HA 0.265 4.385 4.120 -0.000 0.000 0.282 161 V C -0.174 175.891 176.094 -0.049 0.000 1.031 161 V CA -1.007 61.276 62.300 -0.028 0.000 0.881 161 V CB 1.282 33.090 31.823 -0.025 0.000 0.982 161 V HN 0.659 nan 8.190 nan 0.000 0.451 162 K N 4.780 125.138 120.400 -0.069 0.000 2.315 162 K HA 0.337 4.657 4.320 -0.000 0.000 0.291 162 K C -0.061 176.484 176.600 -0.093 0.000 1.074 162 K CA 0.088 56.310 56.287 -0.108 0.000 0.936 162 K CB 1.164 33.569 32.500 -0.159 0.000 1.049 162 K HN 0.671 nan 8.250 nan 0.000 0.471 163 V N -1.092 118.756 119.914 -0.110 0.000 3.369 163 V HA 0.932 5.052 4.120 -0.000 0.000 0.301 163 V C 0.900 176.855 176.094 -0.231 0.000 1.184 163 V CA -0.084 62.172 62.300 -0.073 0.000 1.013 163 V CB 1.440 33.309 31.823 0.078 0.000 1.230 163 V HN 0.784 nan 8.190 nan 0.000 0.464 164 G N -1.708 106.972 108.800 -0.201 0.000 2.370 164 G HA2 0.131 4.090 3.960 -0.000 0.000 0.174 164 G HA3 0.131 4.090 3.960 -0.000 0.000 0.174 164 G C 0.390 175.279 174.900 -0.019 0.000 1.002 164 G CA 0.152 45.003 45.100 -0.415 0.000 0.730 164 G HN 1.500 nan 8.290 nan 0.000 0.497 165 G N 0.681 109.575 108.800 0.157 0.000 2.504 165 G HA2 0.587 4.547 3.960 -0.000 0.000 0.257 165 G HA3 0.587 4.547 3.960 -0.000 0.000 0.257 165 G C 0.868 175.920 174.900 0.254 0.000 1.451 165 G CA 0.711 45.908 45.100 0.161 0.000 1.059 165 G HN 1.495 nan 8.290 nan 0.000 0.550 166 S N -0.935 114.852 115.700 0.146 0.000 2.572 166 S HA 0.085 4.554 4.470 -0.000 0.000 0.279 166 S C 1.403 176.041 174.600 0.064 0.000 1.341 166 S CA 0.262 58.523 58.200 0.101 0.000 1.043 166 S CB 1.523 64.755 63.200 0.054 0.000 0.887 166 S HN 0.774 nan 8.310 nan 0.000 0.516 167 K N 1.527 121.910 120.400 -0.028 0.000 2.059 167 K HA -0.271 4.049 4.320 -0.000 0.000 0.212 167 K C 1.974 178.535 176.600 -0.065 0.000 1.050 167 K CA 2.053 58.266 56.287 -0.124 0.000 0.927 167 K CB -0.384 32.016 32.500 -0.167 0.000 0.714 167 K HN 0.857 nan 8.250 nan 0.000 0.447 168 E N 0.156 120.336 120.200 -0.033 0.000 2.033 168 E HA -0.240 4.110 4.350 -0.000 0.000 0.199 168 E C 2.099 178.692 176.600 -0.011 0.000 1.011 168 E CA 1.585 57.974 56.400 -0.019 0.000 0.815 168 E CB -0.129 29.567 29.700 -0.005 0.000 0.755 168 E HN 0.247 nan 8.360 nan 0.000 0.451 169 L N 1.429 122.658 121.223 0.010 0.000 2.046 169 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 169 L C 1.668 178.545 176.870 0.013 0.000 1.077 169 L CA 1.881 56.731 54.840 0.016 0.000 0.747 169 L CB -0.444 41.636 42.059 0.035 0.000 0.896 169 L HN 0.085 nan 8.230 nan 0.000 0.432 170 D N -1.268 119.158 120.400 0.044 0.000 2.178 170 D HA -0.124 4.515 4.640 -0.000 0.000 0.202 170 D C 2.298 178.582 176.300 -0.026 0.000 0.974 170 D CA 1.231 55.270 54.000 0.064 0.000 0.841 170 D CB 0.008 40.935 40.800 0.211 0.000 0.953 170 D HN 0.229 nan 8.370 nan 0.000 0.478 171 V N 0.594 120.470 119.914 -0.064 0.000 2.453 171 V HA -0.150 3.969 4.120 -0.000 0.000 0.247 171 V C 2.376 178.368 176.094 -0.170 0.000 1.048 171 V CA 1.320 63.538 62.300 -0.137 0.000 1.049 171 V CB -0.357 31.416 31.823 -0.084 0.000 0.672 171 V HN 0.188 nan 8.190 nan 0.000 0.457 172 E N 0.313 120.457 120.200 -0.093 0.000 2.110 172 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 172 E C 2.432 178.962 176.600 -0.117 0.000 0.988 172 E CA 1.298 57.646 56.400 -0.086 0.000 0.804 172 E CB 0.013 29.686 29.700 -0.044 0.000 0.745 172 E HN 0.521 nan 8.360 nan 0.000 0.458 173 R N 0.101 120.542 120.500 -0.099 0.000 2.082 173 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 173 R C 2.434 178.647 176.300 -0.145 0.000 1.136 173 R CA 1.631 57.674 56.100 -0.095 0.000 0.935 173 R CB -0.309 29.961 30.300 -0.050 0.000 0.842 173 R HN 0.240 nan 8.270 nan 0.000 0.430 174 I N 0.850 121.296 120.570 -0.207 0.000 2.208 174 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 174 I C 2.496 178.373 176.117 -0.400 0.000 1.097 174 I CA 1.401 62.525 61.300 -0.294 0.000 1.363 174 I CB -1.010 36.762 38.000 -0.379 0.000 1.051 174 I HN 0.252 nan 8.210 nan 0.000 0.413 175 R N 0.625 120.808 120.500 -0.528 0.000 2.070 175 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 175 R C 2.413 178.668 176.300 -0.076 0.000 1.138 175 R CA 1.493 57.416 56.100 -0.295 0.000 0.936 175 R CB -0.168 30.061 30.300 -0.117 0.000 0.839 175 R HN 0.172 nan 8.270 nan 0.000 0.429 176 M N 0.331 119.867 119.600 -0.107 0.000 2.144 176 M HA -0.236 4.243 4.480 -0.000 0.000 0.260 176 M C 2.327 178.585 176.300 -0.069 0.000 1.067 176 M CA 1.687 56.928 55.300 -0.099 0.000 1.095 176 M CB -0.393 32.105 32.600 -0.169 0.000 1.365 176 M HN 0.303 nan 8.290 nan 0.000 0.406 177 I N -0.890 119.637 120.570 -0.071 0.000 2.163 177 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 177 I C 2.619 178.733 176.117 -0.006 0.000 1.081 177 I CA 1.004 62.281 61.300 -0.039 0.000 1.353 177 I CB -0.361 37.613 38.000 -0.044 0.000 1.054 177 I HN 0.195 nan 8.210 nan 0.000 0.407 178 R N 1.461 121.968 120.500 0.012 0.000 2.091 178 R HA -0.214 4.125 4.340 -0.000 0.000 0.238 178 R C 2.041 178.383 176.300 0.070 0.000 1.136 178 R CA 1.839 57.986 56.100 0.078 0.000 0.959 178 R CB -0.482 29.947 30.300 0.215 0.000 0.856 178 R HN 0.602 nan 8.270 nan 0.000 0.437 179 E N -1.506 118.730 120.200 0.061 0.000 2.435 179 E HA 0.020 4.370 4.350 -0.000 0.000 0.195 179 E C 0.830 177.442 176.600 0.020 0.000 1.029 179 E CA 0.845 57.272 56.400 0.044 0.000 0.865 179 E CB 0.153 29.882 29.700 0.047 0.000 0.833 179 E HN 0.259 nan 8.360 nan 0.000 0.510 180 A N 0.384 123.209 122.820 0.010 0.000 2.390 180 A HA 0.634 4.954 4.320 -0.000 0.000 0.232 180 A C 1.544 179.133 177.584 0.010 0.000 1.233 180 A CA 0.382 52.421 52.037 0.004 0.000 0.907 180 A CB 0.436 19.430 19.000 -0.009 0.000 0.967 180 A HN 0.342 nan 8.150 nan 0.000 0.512 181 A N -2.010 120.819 122.820 0.015 0.000 2.533 181 A HA 0.562 4.882 4.320 -0.000 0.000 0.180 181 A C 0.981 178.578 177.584 0.021 0.000 1.566 181 A CA 0.956 53.004 52.037 0.017 0.000 1.153 181 A CB 0.006 19.017 19.000 0.017 0.000 1.462 181 A HN 2.083 nan 8.150 nan 0.000 0.523 182 G N -0.579 108.236 108.800 0.025 0.000 2.423 182 G HA2 0.187 4.147 3.960 -0.000 0.000 0.684 182 G HA3 0.187 4.147 3.960 -0.000 0.000 0.684 182 G C -0.863 174.056 174.900 0.031 0.000 1.309 182 G CA 0.104 45.219 45.100 0.025 0.000 0.950 182 G HN -0.025 nan 8.290 nan 0.000 0.587 183 D N -0.603 119.813 120.400 0.025 0.000 2.433 183 D HA 0.181 4.821 4.640 -0.000 0.000 0.211 183 D C 2.340 178.652 176.300 0.020 0.000 1.114 183 D CA 1.118 55.133 54.000 0.026 0.000 0.837 183 D CB 0.635 41.444 40.800 0.015 0.000 0.984 183 D HN 0.516 nan 8.370 nan 0.000 0.505 184 S N -0.055 115.657 115.700 0.019 0.000 2.441 184 S HA 0.078 4.548 4.470 -0.000 0.000 0.224 184 S C 1.128 175.741 174.600 0.021 0.000 1.043 184 S CA -0.352 57.858 58.200 0.017 0.000 0.948 184 S CB 0.193 63.401 63.200 0.014 0.000 0.810 184 S HN 0.205 nan 8.310 nan 0.000 0.504 185 I N 3.906 124.491 120.570 0.025 0.000 2.662 185 I HA 0.038 4.207 4.170 -0.000 0.000 0.285 185 I C 0.517 176.650 176.117 0.027 0.000 1.161 185 I CA 0.131 61.449 61.300 0.031 0.000 1.415 185 I CB 0.757 38.778 38.000 0.036 0.000 1.385 185 I HN 0.284 nan 8.210 nan 0.000 0.552 186 T N 7.998 122.568 114.554 0.027 0.000 2.870 186 T HA 0.419 4.769 4.350 -0.000 0.000 0.300 186 T C -0.534 174.163 174.700 -0.006 0.000 0.989 186 T CA -0.612 61.495 62.100 0.011 0.000 1.139 186 T CB 0.376 69.256 68.868 0.019 0.000 0.920 186 T HN 0.448 nan 8.240 nan 0.000 0.537 187 L N 2.848 124.050 121.223 -0.034 0.000 2.401 187 L HA 0.834 5.174 4.340 -0.000 0.000 0.266 187 L C -0.454 176.341 176.870 -0.126 0.000 0.991 187 L CA -1.274 53.533 54.840 -0.056 0.000 0.818 187 L CB 1.814 43.860 42.059 -0.021 0.000 1.321 187 L HN 0.885 nan 8.230 nan 0.000 0.413 188 R N 2.777 123.182 120.500 -0.158 0.000 2.807 188 R HA 0.961 5.301 4.340 -0.000 0.000 0.276 188 R C -0.911 175.326 176.300 -0.105 0.000 0.979 188 R CA -0.882 55.071 56.100 -0.245 0.000 0.928 188 R CB 2.291 32.303 30.300 -0.481 0.000 1.191 188 R HN 0.921 nan 8.270 nan 0.000 0.471 189 I N -1.680 118.857 120.570 -0.055 0.000 2.957 189 I HA 0.647 4.817 4.170 -0.000 0.000 0.310 189 I C -1.332 174.774 176.117 -0.018 0.000 1.063 189 I CA -0.926 60.364 61.300 -0.016 0.000 1.033 189 I CB 2.582 40.601 38.000 0.031 0.000 1.230 189 I HN 0.574 nan 8.210 nan 0.000 0.447 190 D N 2.641 122.998 120.400 -0.073 0.000 2.890 190 D HA 0.560 5.200 4.640 -0.000 0.000 0.233 190 D C -0.065 176.091 176.300 -0.240 0.000 1.306 190 D CA -0.346 53.578 54.000 -0.126 0.000 0.929 190 D CB 2.396 43.138 40.800 -0.097 0.000 1.512 190 D HN 0.759 nan 8.370 nan 0.000 0.568 191 A N 3.408 126.002 122.820 -0.377 0.000 2.169 191 A HA 0.130 4.450 4.320 -0.000 0.000 0.210 191 A C 0.774 178.113 177.584 -0.409 0.000 1.168 191 A CA 0.031 51.691 52.037 -0.628 0.000 0.813 191 A CB -0.168 18.082 19.000 -1.248 0.000 0.861 191 A HN 0.669 nan 8.150 nan 0.000 0.481 192 N N 0.239 118.782 118.700 -0.261 0.000 2.705 192 N HA -0.234 4.506 4.740 -0.000 0.000 0.255 192 N C -0.253 175.168 175.510 -0.148 0.000 1.008 192 N CA 1.299 54.250 53.050 -0.165 0.000 0.742 192 N CB -1.531 36.882 38.487 -0.124 0.000 0.906 192 N HN 0.763 nan 8.380 nan 0.000 0.541 193 Q N -3.926 115.778 119.800 -0.160 0.000 2.460 193 Q HA -0.250 4.090 4.340 -0.000 0.000 0.248 193 Q C 1.394 177.322 176.000 -0.120 0.000 0.847 193 Q CA 1.179 56.924 55.803 -0.096 0.000 1.214 193 Q CB -1.763 26.958 28.738 -0.028 0.000 1.523 193 Q HN 0.672 nan 8.270 nan 0.000 0.602 194 G N -0.327 108.309 108.800 -0.273 0.000 2.422 194 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.218 194 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.218 194 G C 0.228 175.078 174.900 -0.083 0.000 1.146 194 G CA 0.514 45.460 45.100 -0.256 0.000 0.769 194 G HN 0.254 nan 8.290 nan 0.000 0.547 195 W N 1.097 122.405 121.300 0.013 0.000 2.359 195 W HA 0.592 5.252 4.660 -0.000 0.000 0.344 195 W C 0.746 177.274 176.519 0.015 0.000 1.170 195 W CA -1.538 55.814 57.345 0.012 0.000 1.296 195 W CB 0.335 29.800 29.460 0.009 0.000 1.197 195 W HN 0.117 nan 8.180 nan 0.000 0.618 196 S N -0.313 115.540 115.700 0.256 0.000 2.614 196 S HA 0.182 4.651 4.470 -0.000 0.000 0.265 196 S C 0.798 175.484 174.600 0.143 0.000 1.303 196 S CA -0.685 57.605 58.200 0.149 0.000 1.000 196 S CB 1.153 64.409 63.200 0.093 0.000 0.935 196 S HN 0.253 nan 8.310 nan 0.000 0.551 197 V N 1.023 120.995 119.914 0.096 0.000 2.380 197 V HA -0.165 3.955 4.120 -0.000 0.000 0.251 197 V C 2.804 178.927 176.094 0.047 0.000 1.063 197 V CA 2.510 64.857 62.300 0.079 0.000 1.055 197 V CB -1.288 30.565 31.823 0.049 0.000 0.657 197 V HN 0.976 nan 8.190 nan 0.000 0.455 198 E N 0.656 120.874 120.200 0.029 0.000 2.007 198 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 198 E C 2.292 178.866 176.600 -0.043 0.000 0.999 198 E CA 2.241 58.639 56.400 -0.003 0.000 0.811 198 E CB -0.712 28.990 29.700 0.003 0.000 0.762 198 E HN 0.560 nan 8.360 nan 0.000 0.450 199 T N 0.692 115.222 114.554 -0.040 0.000 2.803 199 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 199 T C 1.720 176.215 174.700 -0.341 0.000 1.052 199 T CA 1.233 63.244 62.100 -0.148 0.000 1.136 199 T CB -0.472 68.351 68.868 -0.076 0.000 0.864 199 T HN 0.336 nan 8.240 nan 0.000 0.467 200 A N 1.629 124.357 122.820 -0.154 0.000 1.835 200 A HA -0.043 4.276 4.320 -0.000 0.000 0.215 200 A C 2.254 179.693 177.584 -0.242 0.000 1.199 200 A CA 1.383 53.320 52.037 -0.166 0.000 0.615 200 A CB -0.891 18.246 19.000 0.227 0.000 0.838 200 A HN 0.494 nan 8.150 nan 0.000 0.444 201 I N -0.287 120.223 120.570 -0.101 0.000 2.194 201 I HA -0.308 3.862 4.170 -0.000 0.000 0.246 201 I C 2.531 178.572 176.117 -0.127 0.000 1.093 201 I CA 1.850 63.102 61.300 -0.081 0.000 1.355 201 I CB -0.479 37.498 38.000 -0.038 0.000 1.046 201 I HN 0.457 nan 8.210 nan 0.000 0.413 202 E N 0.175 120.278 120.200 -0.161 0.000 2.047 202 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 202 E C 2.176 178.648 176.600 -0.213 0.000 0.987 202 E CA 1.832 58.138 56.400 -0.157 0.000 0.799 202 E CB -0.118 29.498 29.700 -0.141 0.000 0.752 202 E HN 0.465 nan 8.360 nan 0.000 0.449 203 T N 1.411 115.739 114.554 -0.376 0.000 2.867 203 T HA -0.052 4.297 4.350 -0.000 0.000 0.268 203 T C 1.910 176.415 174.700 -0.324 0.000 1.057 203 T CA 0.598 62.429 62.100 -0.447 0.000 1.136 203 T CB -0.047 68.289 68.868 -0.888 0.000 0.874 203 T HN 0.070 nan 8.240 nan 0.000 0.466 204 L N 1.355 122.398 121.223 -0.300 0.000 2.156 204 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 204 L C 2.988 179.828 176.870 -0.050 0.000 1.095 204 L CA 1.380 56.147 54.840 -0.122 0.000 0.770 204 L CB -0.782 41.246 42.059 -0.051 0.000 0.914 204 L HN 0.462 nan 8.230 nan 0.000 0.439 205 T N -2.822 111.694 114.554 -0.063 0.000 2.896 205 T HA -0.102 4.248 4.350 -0.000 0.000 0.263 205 T C 1.804 176.497 174.700 -0.012 0.000 1.050 205 T CA 0.465 62.548 62.100 -0.029 0.000 1.140 205 T CB -0.407 68.441 68.868 -0.033 0.000 0.877 205 T HN 0.164 nan 8.240 nan 0.000 0.457 206 L N 0.039 121.244 121.223 -0.030 0.000 2.450 206 L HA 0.187 4.527 4.340 -0.000 0.000 0.224 206 L C 2.119 179.048 176.870 0.099 0.000 1.149 206 L CA 0.811 55.658 54.840 0.011 0.000 0.816 206 L CB -0.238 41.803 42.059 -0.030 0.000 0.932 206 L HN 0.304 nan 8.230 nan 0.000 0.449 207 L N -1.705 119.567 121.223 0.081 0.000 2.556 207 L HA -0.003 4.336 4.340 -0.000 0.000 0.226 207 L C 2.257 179.260 176.870 0.222 0.000 1.089 207 L CA 0.105 55.052 54.840 0.179 0.000 0.864 207 L CB -0.097 41.996 42.059 0.057 0.000 1.067 207 L HN 0.210 nan 8.230 nan 0.000 0.477 208 E N 1.717 121.980 120.200 0.104 0.000 2.114 208 E HA -0.236 4.114 4.350 -0.000 0.000 0.199 208 E C -0.636 175.988 176.600 0.039 0.000 1.008 208 E CA 1.697 58.134 56.400 0.062 0.000 0.810 208 E CB -0.579 29.135 29.700 0.024 0.000 0.739 208 E HN 0.307 nan 8.360 nan 0.000 0.456 209 P HA -0.187 nan 4.420 nan 0.000 0.217 209 P C 0.480 177.653 177.300 -0.212 0.000 1.148 209 P CA 1.397 64.400 63.100 -0.162 0.000 0.828 209 P CB -0.344 31.167 31.700 -0.315 0.000 0.783 210 Y N -0.878 119.415 120.300 -0.013 0.000 2.553 210 Y HA 0.072 4.622 4.550 -0.000 0.000 0.303 210 Y C 0.768 176.661 175.900 -0.013 0.000 1.194 210 Y CA 0.118 58.211 58.100 -0.012 0.000 1.305 210 Y CB -1.278 37.175 38.460 -0.010 0.000 1.045 210 Y HN -0.001 nan 8.280 nan 0.000 0.514 211 N N 1.158 119.909 118.700 0.084 0.000 2.608 211 N HA -0.223 4.517 4.740 -0.000 0.000 0.273 211 N C -0.975 174.559 175.510 0.040 0.000 1.133 211 N CA 0.538 53.614 53.050 0.044 0.000 0.726 211 N CB -1.275 37.225 38.487 0.022 0.000 0.890 211 N HN 0.562 nan 8.380 nan 0.000 0.548 212 I N -1.133 119.458 120.570 0.035 0.000 2.412 212 I HA 0.397 4.567 4.170 -0.000 0.000 0.296 212 I C 1.381 177.466 176.117 -0.053 0.000 0.987 212 I CA -0.622 60.675 61.300 -0.006 0.000 1.180 212 I CB 1.775 39.783 38.000 0.014 0.000 1.340 212 I HN 0.398 nan 8.210 nan 0.000 0.455 213 Q N 3.248 122.958 119.800 -0.151 0.000 2.046 213 Q HA -0.060 4.279 4.340 -0.000 0.000 0.200 213 Q C -0.556 175.310 176.000 -0.223 0.000 0.975 213 Q CA 1.942 57.605 55.803 -0.234 0.000 0.836 213 Q CB 0.044 28.534 28.738 -0.413 0.000 0.896 213 Q HN 0.952 nan 8.270 nan 0.000 0.428 214 H N -3.937 115.065 119.070 -0.114 0.000 2.987 214 H HA 0.388 4.944 4.556 -0.000 0.000 0.316 214 H C -1.893 173.396 175.328 -0.066 0.000 1.380 214 H CA -1.420 54.566 56.048 -0.103 0.000 1.160 214 H CB 0.614 30.266 29.762 -0.184 0.000 1.865 214 H HN 0.090 nan 8.280 nan 0.000 0.521 215 C N 1.817 121.226 119.300 0.183 0.000 2.369 215 C HA 0.538 4.997 4.460 -0.000 0.000 0.322 215 C C -0.376 174.661 174.990 0.079 0.000 1.258 215 C CA -0.204 58.894 59.018 0.133 0.000 1.487 215 C CB -0.182 27.658 27.740 0.167 0.000 2.165 215 C HN 0.852 nan 8.230 nan 0.000 0.483 216 E N 2.576 122.794 120.200 0.029 0.000 2.259 216 E HA 0.263 4.613 4.350 -0.000 0.000 0.281 216 E C -0.200 176.364 176.600 -0.059 0.000 1.027 216 E CA 0.143 56.525 56.400 -0.030 0.000 0.838 216 E CB 0.751 30.418 29.700 -0.055 0.000 1.066 216 E HN 0.755 nan 8.360 nan 0.000 0.401 217 E N 2.905 123.085 120.200 -0.033 0.000 2.359 217 E HA -0.191 4.158 4.350 -0.000 0.000 0.157 217 E C -1.959 174.590 176.600 -0.085 0.000 1.718 217 E CA -0.004 56.374 56.400 -0.037 0.000 0.620 217 E CB -0.062 29.605 29.700 -0.056 0.000 1.057 217 E HN 0.323 nan 8.360 nan 0.000 0.322 218 P HA -0.052 nan 4.420 nan 0.000 0.220 218 P C 0.601 177.926 177.300 0.041 0.000 1.152 218 P CA 1.375 64.479 63.100 0.008 0.000 0.812 218 P CB 0.152 32.037 31.700 0.308 0.000 0.792 219 V N -4.143 115.814 119.914 0.073 0.000 3.164 219 V HA 0.610 4.730 4.120 -0.000 0.000 0.313 219 V C 0.219 176.345 176.094 0.053 0.000 1.188 219 V CA -1.385 60.966 62.300 0.085 0.000 1.058 219 V CB 0.997 32.894 31.823 0.122 0.000 1.110 219 V HN -0.033 nan 8.190 nan 0.000 0.453 220 S N 0.911 116.647 115.700 0.060 0.000 2.593 220 S HA 0.009 4.479 4.470 -0.000 0.000 0.300 220 S C 1.509 176.160 174.600 0.086 0.000 1.267 220 S CA 0.634 58.870 58.200 0.060 0.000 1.065 220 S CB 0.145 63.382 63.200 0.062 0.000 0.807 220 S HN 1.095 nan 8.310 nan 0.000 0.499 221 R N 4.089 124.639 120.500 0.083 0.000 2.193 221 R HA -0.111 4.228 4.340 -0.000 0.000 0.229 221 R C 1.024 177.435 176.300 0.185 0.000 1.110 221 R CA 1.502 57.670 56.100 0.113 0.000 0.988 221 R CB -0.602 29.741 30.300 0.071 0.000 0.871 221 R HN 0.554 nan 8.270 nan 0.000 0.458 222 N N 1.127 119.913 118.700 0.144 0.000 2.396 222 N HA -0.016 4.723 4.740 -0.000 0.000 0.180 222 N C 1.017 176.599 175.510 0.119 0.000 1.028 222 N CA 0.850 53.989 53.050 0.150 0.000 0.893 222 N CB 0.113 38.654 38.487 0.090 0.000 0.967 222 N HN 0.320 nan 8.380 nan 0.000 0.440 223 L N 1.435 122.714 121.223 0.092 0.000 2.912 223 L HA 0.170 4.510 4.340 -0.000 0.000 0.240 223 L C 1.060 177.934 176.870 0.007 0.000 1.262 223 L CA -0.381 54.465 54.840 0.009 0.000 1.058 223 L CB -0.517 41.558 42.059 0.027 0.000 1.383 223 L HN 0.130 nan 8.230 nan 0.000 0.512 224 Y N -1.136 119.190 120.300 0.043 0.000 2.403 224 Y HA -0.198 4.352 4.550 -0.000 0.000 0.291 224 Y C 2.405 178.335 175.900 0.050 0.000 1.143 224 Y CA 1.146 59.275 58.100 0.048 0.000 1.257 224 Y CB -1.239 37.250 38.460 0.048 0.000 0.984 224 Y HN 0.301 nan 8.280 nan 0.000 0.550 225 T N -2.142 112.055 114.554 -0.596 0.000 2.962 225 T HA 0.077 4.427 4.350 -0.000 0.000 0.270 225 T C 1.789 176.412 174.700 -0.128 0.000 1.088 225 T CA 0.738 62.598 62.100 -0.399 0.000 1.127 225 T CB -0.520 68.076 68.868 -0.454 0.000 0.883 225 T HN 0.495 nan 8.240 nan 0.000 0.493 226 A N 0.535 123.309 122.820 -0.076 0.000 2.251 226 A HA 0.479 4.799 4.320 -0.000 0.000 0.209 226 A C 2.146 179.749 177.584 0.031 0.000 1.187 226 A CA -0.068 51.962 52.037 -0.012 0.000 0.823 226 A CB -0.667 18.333 19.000 0.000 0.000 0.846 226 A HN 0.517 nan 8.150 nan 0.000 0.486 227 L N -0.217 121.041 121.223 0.058 0.000 2.017 227 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 227 L C -0.513 176.399 176.870 0.071 0.000 1.073 227 L CA 1.440 56.333 54.840 0.088 0.000 0.745 227 L CB -1.288 40.851 42.059 0.133 0.000 0.894 227 L HN 0.213 nan 8.230 nan 0.000 0.432 228 P HA -0.225 nan 4.420 nan 0.000 0.216 228 P C 1.395 178.719 177.300 0.039 0.000 1.150 228 P CA 1.397 64.529 63.100 0.052 0.000 0.837 228 P CB -0.025 31.704 31.700 0.048 0.000 0.786 229 K N 0.013 120.432 120.400 0.031 0.000 2.057 229 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 229 K C 1.956 178.573 176.600 0.029 0.000 1.049 229 K CA 1.373 57.674 56.287 0.024 0.000 0.931 229 K CB -0.496 32.014 32.500 0.017 0.000 0.714 229 K HN 0.085 nan 8.250 nan 0.000 0.440 230 I N 0.463 121.057 120.570 0.040 0.000 2.315 230 I HA -0.221 3.948 4.170 -0.000 0.000 0.248 230 I C 2.729 178.873 176.117 0.045 0.000 1.117 230 I CA 0.834 62.162 61.300 0.047 0.000 1.404 230 I CB -0.358 37.685 38.000 0.071 0.000 1.071 230 I HN 0.241 nan 8.210 nan 0.000 0.419 231 R N 1.182 121.710 120.500 0.048 0.000 2.105 231 R HA -0.219 4.121 4.340 -0.000 0.000 0.239 231 R C 2.186 178.504 176.300 0.031 0.000 1.135 231 R CA 1.740 57.866 56.100 0.042 0.000 0.967 231 R CB -0.054 30.271 30.300 0.042 0.000 0.861 231 R HN 0.472 nan 8.270 nan 0.000 0.442 232 Q N -0.915 118.901 119.800 0.026 0.000 2.163 232 Q HA 0.034 4.374 4.340 -0.000 0.000 0.198 232 Q C 1.941 177.949 176.000 0.015 0.000 0.954 232 Q CA 1.098 56.912 55.803 0.019 0.000 0.851 232 Q CB 0.174 28.922 28.738 0.017 0.000 0.928 232 Q HN 0.387 nan 8.270 nan 0.000 0.459 233 A N -0.247 122.582 122.820 0.015 0.000 2.119 233 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 233 A C 0.684 178.272 177.584 0.007 0.000 1.152 233 A CA 0.283 52.324 52.037 0.008 0.000 0.708 233 A CB 0.069 19.072 19.000 0.005 0.000 0.805 233 A HN 0.342 nan 8.150 nan 0.000 0.460 234 C N -1.952 117.357 119.300 0.015 0.000 2.507 234 C HA 0.604 5.064 4.460 -0.000 0.000 0.319 234 C C 1.496 176.499 174.990 0.021 0.000 1.208 234 C CA -0.746 58.282 59.018 0.016 0.000 1.619 234 C CB 1.539 29.294 27.740 0.025 0.000 2.230 234 C HN 0.683 nan 8.230 nan 0.000 0.492 235 R N 1.335 121.846 120.500 0.018 0.000 2.062 235 R HA 0.238 4.578 4.340 -0.000 0.000 0.226 235 R C 0.513 176.830 176.300 0.028 0.000 1.125 235 R CA 0.786 56.897 56.100 0.019 0.000 0.966 235 R CB -0.181 30.127 30.300 0.013 0.000 0.861 235 R HN 0.766 nan 8.270 nan 0.000 0.433 236 I N 3.466 124.057 120.570 0.035 0.000 2.919 236 I HA -0.067 4.103 4.170 -0.000 0.000 0.299 236 I C -1.958 174.193 176.117 0.057 0.000 1.221 236 I CA -1.127 60.201 61.300 0.047 0.000 1.424 236 I CB 0.194 38.230 38.000 0.059 0.000 1.358 236 I HN 0.089 nan 8.210 nan 0.000 0.551 237 P HA 0.173 nan 4.420 nan 0.000 0.271 237 P C -0.562 176.780 177.300 0.071 0.000 1.218 237 P CA -0.156 62.979 63.100 0.058 0.000 0.780 237 P CB 0.517 32.255 31.700 0.062 0.000 0.901 238 I N -0.403 120.196 120.570 0.048 0.000 2.441 238 I HA 0.635 4.805 4.170 -0.000 0.000 0.295 238 I C -0.564 175.553 176.117 0.000 0.000 0.994 238 I CA -1.199 60.131 61.300 0.049 0.000 1.144 238 I CB 1.892 39.936 38.000 0.074 0.000 1.314 238 I HN 0.230 nan 8.210 nan 0.000 0.445 239 M N 5.961 125.543 119.600 -0.030 0.000 2.181 239 M HA 0.673 5.153 4.480 -0.000 0.000 0.323 239 M C -0.658 175.644 176.300 0.003 0.000 1.004 239 M CA -0.460 54.793 55.300 -0.078 0.000 0.941 239 M CB 1.582 34.012 32.600 -0.283 0.000 1.579 239 M HN 0.903 nan 8.290 nan 0.000 0.427 240 A N 3.812 126.689 122.820 0.095 0.000 2.404 240 A HA 0.245 4.564 4.320 -0.000 0.000 0.273 240 A C -0.108 177.505 177.584 0.048 0.000 1.144 240 A CA -0.272 51.828 52.037 0.104 0.000 0.806 240 A CB 0.196 19.310 19.000 0.190 0.000 1.080 240 A HN 0.978 nan 8.150 nan 0.000 0.509 241 D N 1.468 121.863 120.400 -0.008 0.000 2.949 241 D HA -0.003 4.637 4.640 -0.000 0.000 0.247 241 D C 1.352 177.624 176.300 -0.046 0.000 1.552 241 D CA 0.571 54.542 54.000 -0.047 0.000 1.231 241 D CB -0.087 40.663 40.800 -0.083 0.000 0.990 241 D HN 0.502 nan 8.370 nan 0.000 0.270 242 E N 0.191 120.369 120.200 -0.037 0.000 2.219 242 E HA -0.064 4.286 4.350 -0.000 0.000 0.198 242 E C 2.005 178.592 176.600 -0.021 0.000 0.998 242 E CA 1.038 57.428 56.400 -0.018 0.000 0.818 242 E CB -0.087 29.610 29.700 -0.005 0.000 0.741 242 E HN 0.048 nan 8.360 nan 0.000 0.477 243 S N -0.863 114.826 115.700 -0.019 0.000 2.522 243 S HA -0.003 4.467 4.470 -0.000 0.000 0.227 243 S C 0.523 175.058 174.600 -0.108 0.000 0.986 243 S CA 0.147 58.326 58.200 -0.034 0.000 0.929 243 S CB 0.115 63.334 63.200 0.032 0.000 0.769 243 S HN 0.331 nan 8.310 nan 0.000 0.529 244 C N 0.924 120.151 119.300 -0.122 0.000 2.362 244 C HA 0.561 5.021 4.460 -0.000 0.000 0.309 244 C C 1.268 176.148 174.990 -0.183 0.000 1.110 244 C CA -0.889 57.987 59.018 -0.237 0.000 1.485 244 C CB -1.393 26.087 27.740 -0.434 0.000 1.949 244 C HN 0.583 nan 8.230 nan 0.000 0.419 245 C N 3.386 122.606 119.300 -0.134 0.000 2.426 245 C HA 0.285 4.745 4.460 -0.000 0.000 0.318 245 C C 1.072 176.025 174.990 -0.063 0.000 1.451 245 C CA 0.361 59.341 59.018 -0.063 0.000 2.090 245 C CB -0.870 26.858 27.740 -0.021 0.000 2.151 245 C HN 0.963 nan 8.230 nan 0.000 0.608 246 N N 0.224 118.891 118.700 -0.055 0.000 2.815 246 N HA 0.263 5.003 4.740 -0.000 0.000 0.315 246 N C 0.643 176.097 175.510 -0.093 0.000 1.320 246 N CA 0.279 53.309 53.050 -0.034 0.000 0.846 246 N CB 0.216 38.741 38.487 0.063 0.000 1.344 246 N HN 0.160 nan 8.380 nan 0.000 0.593 247 S N -0.841 114.780 115.700 -0.133 0.000 2.382 247 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 247 S C 1.448 175.918 174.600 -0.218 0.000 1.027 247 S CA 0.757 58.822 58.200 -0.224 0.000 0.991 247 S CB -0.994 62.019 63.200 -0.312 0.000 0.823 247 S HN 0.460 nan 8.310 nan 0.000 0.469 248 F N 2.861 122.779 119.950 -0.052 0.000 2.095 248 F HA -0.058 4.469 4.527 -0.000 0.000 0.298 248 F C 2.526 178.280 175.800 -0.077 0.000 1.104 248 F CA 1.510 59.484 58.000 -0.043 0.000 1.232 248 F CB -0.839 38.145 39.000 -0.026 0.000 0.987 248 F HN 0.170 nan 8.300 nan 0.000 0.475 249 D N 0.228 120.668 120.400 0.068 0.000 2.123 249 D HA -0.194 4.445 4.640 -0.000 0.000 0.196 249 D C 2.343 178.564 176.300 -0.132 0.000 0.992 249 D CA 1.554 55.502 54.000 -0.087 0.000 0.833 249 D CB -0.680 40.035 40.800 -0.142 0.000 0.954 249 D HN 0.279 nan 8.370 nan 0.000 0.455 250 A N 0.886 123.594 122.820 -0.185 0.000 1.877 250 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 250 A C 2.161 179.774 177.584 0.048 0.000 1.186 250 A CA 1.871 53.773 52.037 -0.226 0.000 0.620 250 A CB -0.667 18.146 19.000 -0.311 0.000 0.822 250 A HN 0.259 nan 8.150 nan 0.000 0.443 251 E N -0.540 119.676 120.200 0.026 0.000 2.058 251 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 251 E C 2.294 178.948 176.600 0.091 0.000 0.997 251 E CA 1.421 57.860 56.400 0.065 0.000 0.801 251 E CB -0.134 29.592 29.700 0.043 0.000 0.746 251 E HN 0.561 nan 8.360 nan 0.000 0.450 252 R N 0.000 120.547 120.500 0.078 0.000 2.096 252 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 252 R C 2.443 178.815 176.300 0.119 0.000 1.127 252 R CA 1.122 57.276 56.100 0.090 0.000 0.968 252 R CB -0.123 30.202 30.300 0.042 0.000 0.861 252 R HN 0.249 nan 8.270 nan 0.000 0.440 253 L N 0.158 121.445 121.223 0.107 0.000 2.056 253 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 253 L C 2.337 179.319 176.870 0.187 0.000 1.078 253 L CA 1.115 56.061 54.840 0.176 0.000 0.749 253 L CB -0.297 41.894 42.059 0.220 0.000 0.901 253 L HN 0.241 nan 8.230 nan 0.000 0.433 254 I N -0.501 120.184 120.570 0.192 0.000 2.179 254 I HA -0.343 3.826 4.170 -0.000 0.000 0.242 254 I C 2.667 178.844 176.117 0.099 0.000 1.088 254 I CA 1.292 62.671 61.300 0.132 0.000 1.357 254 I CB -0.249 37.829 38.000 0.129 0.000 1.051 254 I HN 0.326 nan 8.210 nan 0.000 0.409 255 Q N 1.115 120.976 119.800 0.103 0.000 2.112 255 Q HA -0.211 4.128 4.340 -0.000 0.000 0.206 255 Q C 1.894 177.946 176.000 0.087 0.000 0.987 255 Q CA 1.945 57.801 55.803 0.089 0.000 0.858 255 Q CB -0.131 28.664 28.738 0.095 0.000 0.905 255 Q HN 0.761 nan 8.270 nan 0.000 0.420 256 I N -2.907 117.727 120.570 0.107 0.000 3.904 256 I HA 0.187 4.356 4.170 -0.000 0.000 0.333 256 I C -0.636 175.533 176.117 0.087 0.000 1.361 256 I CA -0.235 61.124 61.300 0.097 0.000 1.116 256 I CB -0.040 38.033 38.000 0.122 0.000 1.028 256 I HN 0.117 nan 8.210 nan 0.000 0.398 257 Q N 1.261 121.111 119.800 0.083 0.000 2.431 257 Q HA -0.243 4.097 4.340 -0.000 0.000 0.344 257 Q C 1.259 177.304 176.000 0.074 0.000 1.384 257 Q CA 0.418 56.260 55.803 0.065 0.000 0.984 257 Q CB -0.934 27.832 28.738 0.046 0.000 1.204 257 Q HN 0.820 nan 8.270 nan 0.000 0.392 258 A N -0.738 122.146 122.820 0.106 0.000 2.016 258 A HA 0.151 4.471 4.320 -0.000 0.000 0.217 258 A C 0.936 178.578 177.584 0.097 0.000 1.162 258 A CA 1.239 53.349 52.037 0.123 0.000 0.662 258 A CB 0.228 19.343 19.000 0.191 0.000 0.812 258 A HN 0.980 nan 8.150 nan 0.000 0.450 259 C N -4.142 115.199 119.300 0.070 0.000 3.321 259 C HA 0.621 5.080 4.460 -0.000 0.000 0.329 259 C C 0.151 175.119 174.990 -0.037 0.000 1.394 259 C CA -0.396 58.643 59.018 0.036 0.000 1.291 259 C CB 0.721 28.506 27.740 0.074 0.000 1.606 259 C HN 0.294 nan 8.230 nan 0.000 0.463 260 D N 0.936 121.305 120.400 -0.052 0.000 2.216 260 D HA 0.126 4.765 4.640 -0.000 0.000 0.208 260 D C 0.871 177.069 176.300 -0.169 0.000 0.960 260 D CA 1.625 55.577 54.000 -0.080 0.000 0.861 260 D CB 0.454 41.237 40.800 -0.029 0.000 0.985 260 D HN 0.898 nan 8.370 nan 0.000 0.493 261 S N -0.677 114.902 115.700 -0.202 0.000 2.607 261 S HA 0.589 5.058 4.470 -0.000 0.000 0.273 261 S C -1.039 173.448 174.600 -0.188 0.000 1.148 261 S CA -0.942 57.092 58.200 -0.276 0.000 0.833 261 S CB 1.657 64.748 63.200 -0.182 0.000 1.130 261 S HN -0.152 nan 8.310 nan 0.000 0.470 262 F N 1.559 121.462 119.950 -0.078 0.000 2.470 262 F HA 0.598 5.124 4.527 -0.000 0.000 0.329 262 F C 0.511 176.248 175.800 -0.105 0.000 1.072 262 F CA -1.564 56.389 58.000 -0.078 0.000 0.989 262 F CB 1.267 40.239 39.000 -0.048 0.000 1.193 262 F HN 0.680 nan 8.300 nan 0.000 0.481 263 N N 2.751 121.518 118.700 0.111 0.000 2.546 263 N HA 0.232 4.972 4.740 -0.000 0.000 0.238 263 N C -1.500 174.016 175.510 0.009 0.000 0.984 263 N CA -0.407 52.649 53.050 0.010 0.000 0.935 263 N CB 0.658 39.112 38.487 -0.056 0.000 1.122 263 N HN 0.558 nan 8.380 nan 0.000 0.510 264 L N 3.510 124.756 121.223 0.038 0.000 2.290 264 L HA 0.440 4.780 4.340 -0.000 0.000 0.284 264 L C -0.482 176.413 176.870 0.043 0.000 1.078 264 L CA 0.256 55.115 54.840 0.031 0.000 0.815 264 L CB 0.285 42.379 42.059 0.059 0.000 1.162 264 L HN 0.376 nan 8.230 nan 0.000 0.435 265 K N 5.599 126.022 120.400 0.038 0.000 2.482 265 K HA 0.319 4.639 4.320 -0.000 0.000 0.251 265 K C 0.471 177.130 176.600 0.098 0.000 0.936 265 K CA -0.706 55.623 56.287 0.070 0.000 0.791 265 K CB 2.107 34.647 32.500 0.067 0.000 1.213 265 K HN 0.585 nan 8.250 nan 0.000 0.428 266 L N 0.822 122.092 121.223 0.079 0.000 2.131 266 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 266 L C 2.093 179.023 176.870 0.100 0.000 1.092 266 L CA 1.459 56.338 54.840 0.064 0.000 0.759 266 L CB -0.566 41.508 42.059 0.025 0.000 0.903 266 L HN 0.707 nan 8.230 nan 0.000 0.435 267 S N 0.216 116.016 115.700 0.166 0.000 2.370 267 S HA -0.226 4.244 4.470 -0.000 0.000 0.226 267 S C 1.865 176.591 174.600 0.210 0.000 1.033 267 S CA 1.194 59.503 58.200 0.181 0.000 1.011 267 S CB -0.351 63.026 63.200 0.294 0.000 0.852 267 S HN 0.432 nan 8.310 nan 0.000 0.457 268 K N 1.580 122.136 120.400 0.260 0.000 2.155 268 K HA 0.022 4.342 4.320 -0.000 0.000 0.203 268 K C 2.193 178.844 176.600 0.085 0.000 1.052 268 K CA 1.369 57.763 56.287 0.178 0.000 0.948 268 K CB -0.232 32.353 32.500 0.141 0.000 0.728 268 K HN 0.605 nan 8.250 nan 0.000 0.448 269 S N -0.272 115.468 115.700 0.068 0.000 2.575 269 S HA 0.336 4.805 4.470 -0.000 0.000 0.215 269 S C 0.928 175.554 174.600 0.043 0.000 0.966 269 S CA 0.174 58.395 58.200 0.034 0.000 0.911 269 S CB 0.556 63.765 63.200 0.015 0.000 0.780 269 S HN 0.277 nan 8.310 nan 0.000 0.514 270 A N -0.417 122.435 122.820 0.053 0.000 2.887 270 A HA 0.264 4.583 4.320 -0.000 0.000 0.257 270 A C 1.203 178.832 177.584 0.075 0.000 1.372 270 A CA 0.664 52.732 52.037 0.051 0.000 0.879 270 A CB -1.879 17.142 19.000 0.034 0.000 1.082 270 A HN 2.284 nan 8.150 nan 0.000 0.703 271 G N -2.521 106.323 108.800 0.074 0.000 2.316 271 G HA2 0.281 4.241 3.960 -0.000 0.000 0.349 271 G HA3 0.281 4.241 3.960 -0.000 0.000 0.349 271 G C 0.380 175.312 174.900 0.054 0.000 1.274 271 G CA -0.193 44.960 45.100 0.089 0.000 1.018 271 G HN 0.832 nan 8.290 nan 0.000 0.486 272 I N 0.703 121.290 120.570 0.029 0.000 2.333 272 I HA -0.076 4.094 4.170 -0.000 0.000 0.246 272 I C 3.077 179.175 176.117 -0.032 0.000 1.106 272 I CA 1.991 63.215 61.300 -0.126 0.000 1.411 272 I CB -0.548 37.111 38.000 -0.569 0.000 1.082 272 I HN 0.671 nan 8.210 nan 0.000 0.420 273 T N 0.599 115.250 114.554 0.162 0.000 2.620 273 T HA -0.298 4.051 4.350 -0.000 0.000 0.267 273 T C 1.678 176.424 174.700 0.077 0.000 1.044 273 T CA 2.382 64.599 62.100 0.195 0.000 1.161 273 T CB -0.528 68.474 68.868 0.224 0.000 0.862 273 T HN 0.302 nan 8.240 nan 0.000 0.438 274 N N 0.683 119.414 118.700 0.052 0.000 2.409 274 N HA 0.137 4.877 4.740 -0.000 0.000 0.179 274 N C 1.837 177.338 175.510 -0.015 0.000 1.032 274 N CA 0.835 53.888 53.050 0.006 0.000 0.898 274 N CB -0.312 38.178 38.487 0.005 0.000 0.971 274 N HN 0.365 nan 8.380 nan 0.000 0.441 275 A N 0.543 123.360 122.820 -0.004 0.000 1.933 275 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 275 A C 2.104 179.682 177.584 -0.011 0.000 1.175 275 A CA 0.934 52.964 52.037 -0.011 0.000 0.628 275 A CB -0.751 18.247 19.000 -0.004 0.000 0.814 275 A HN 0.359 nan 8.150 nan 0.000 0.444 276 L N -0.301 120.914 121.223 -0.013 0.000 2.042 276 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 276 L C 2.427 179.289 176.870 -0.013 0.000 1.076 276 L CA 1.346 56.181 54.840 -0.009 0.000 0.749 276 L CB -0.725 41.331 42.059 -0.005 0.000 0.893 276 L HN 0.406 nan 8.230 nan 0.000 0.432 277 N N 0.452 119.135 118.700 -0.028 0.000 2.084 277 N HA -0.161 4.579 4.740 -0.000 0.000 0.190 277 N C 1.928 177.412 175.510 -0.044 0.000 1.030 277 N CA 1.479 54.499 53.050 -0.051 0.000 0.849 277 N CB -0.222 38.209 38.487 -0.094 0.000 1.012 277 N HN 0.321 nan 8.380 nan 0.000 0.423 278 I N 1.085 121.627 120.570 -0.047 0.000 2.208 278 I HA -0.255 3.914 4.170 -0.000 0.000 0.245 278 I C 2.085 178.234 176.117 0.053 0.000 1.097 278 I CA 0.922 62.204 61.300 -0.031 0.000 1.363 278 I CB -0.220 37.730 38.000 -0.084 0.000 1.051 278 I HN 0.065 nan 8.210 nan 0.000 0.413 279 I N 0.272 120.865 120.570 0.038 0.000 2.179 279 I HA -0.311 3.858 4.170 -0.000 0.000 0.242 279 I C 2.763 178.897 176.117 0.029 0.000 1.088 279 I CA 1.219 62.548 61.300 0.050 0.000 1.357 279 I CB -0.338 37.682 38.000 0.033 0.000 1.051 279 I HN 0.155 nan 8.210 nan 0.000 0.409 280 R N 1.397 121.902 120.500 0.007 0.000 2.094 280 R HA -0.200 4.140 4.340 -0.000 0.000 0.239 280 R C 2.199 178.493 176.300 -0.011 0.000 1.137 280 R CA 1.873 57.967 56.100 -0.010 0.000 0.943 280 R CB -0.710 29.579 30.300 -0.019 0.000 0.850 280 R HN 0.262 nan 8.270 nan 0.000 0.433 281 L N -0.212 121.018 121.223 0.012 0.000 2.012 281 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 281 L C 2.620 179.512 176.870 0.037 0.000 1.073 281 L CA 1.541 56.400 54.840 0.032 0.000 0.748 281 L CB -0.762 41.340 42.059 0.072 0.000 0.891 281 L HN 0.411 nan 8.230 nan 0.000 0.431 282 A N -0.249 122.625 122.820 0.089 0.000 1.940 282 A HA -0.248 4.071 4.320 -0.000 0.000 0.219 282 A C 2.149 179.685 177.584 -0.081 0.000 1.176 282 A CA 1.897 53.942 52.037 0.014 0.000 0.631 282 A CB -0.464 18.583 19.000 0.078 0.000 0.814 282 A HN 0.487 nan 8.150 nan 0.000 0.446 283 E N -0.497 119.658 120.200 -0.075 0.000 2.017 283 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 283 E C 2.256 178.683 176.600 -0.287 0.000 0.997 283 E CA 1.486 57.803 56.400 -0.138 0.000 0.804 283 E CB -0.258 29.390 29.700 -0.087 0.000 0.757 283 E HN 0.723 nan 8.360 nan 0.000 0.448 284 Q N -0.428 119.246 119.800 -0.210 0.000 2.297 284 Q HA -0.121 4.218 4.340 -0.000 0.000 0.208 284 Q C 1.311 177.125 176.000 -0.311 0.000 0.981 284 Q CA 1.143 56.800 55.803 -0.242 0.000 0.876 284 Q CB 0.048 28.724 28.738 -0.104 0.000 0.921 284 Q HN 0.176 nan 8.270 nan 0.000 0.446 285 A N -0.527 122.149 122.820 -0.241 0.000 2.535 285 A HA 0.077 4.396 4.320 -0.000 0.000 0.273 285 A C -0.601 176.941 177.584 -0.070 0.000 1.267 285 A CA -0.420 51.547 52.037 -0.118 0.000 0.940 285 A CB -0.025 18.942 19.000 -0.055 0.000 1.101 285 A HN 0.390 nan 8.150 nan 0.000 0.521 286 H N -1.155 117.890 119.070 -0.042 0.000 2.626 286 H HA -0.163 4.393 4.556 -0.000 0.000 0.317 286 H C -0.199 175.086 175.328 -0.073 0.000 1.140 286 H CA 1.275 57.295 56.048 -0.046 0.000 1.134 286 H CB -1.559 28.183 29.762 -0.032 0.000 1.486 286 H HN 0.572 nan 8.280 nan 0.000 0.417 287 M N 1.998 121.558 119.600 -0.067 0.000 2.149 287 M HA 0.261 4.741 4.480 -0.000 0.000 0.342 287 M C -2.038 174.191 176.300 -0.117 0.000 1.068 287 M CA -1.529 53.685 55.300 -0.144 0.000 0.991 287 M CB 2.003 34.397 32.600 -0.344 0.000 1.596 287 M HN -0.127 nan 8.290 nan 0.000 0.439 288 P HA 0.113 nan 4.420 nan 0.000 0.268 288 P C -1.033 176.253 177.300 -0.024 0.000 1.205 288 P CA -0.194 62.893 63.100 -0.021 0.000 0.771 288 P CB 0.740 32.506 31.700 0.110 0.000 0.858 289 V N 3.413 123.320 119.914 -0.012 0.000 2.604 289 V HA 0.334 4.454 4.120 -0.000 0.000 0.305 289 V C 0.225 176.326 176.094 0.012 0.000 1.043 289 V CA -0.556 61.761 62.300 0.027 0.000 0.888 289 V CB 1.696 33.548 31.823 0.048 0.000 0.995 289 V HN 0.551 nan 8.190 nan 0.000 0.429 290 Q N 3.002 122.817 119.800 0.024 0.000 2.293 290 Q HA 0.636 4.976 4.340 -0.000 0.000 0.261 290 Q C -1.568 174.417 176.000 -0.026 0.000 0.960 290 Q CA -0.482 55.303 55.803 -0.030 0.000 0.882 290 Q CB 2.060 30.776 28.738 -0.036 0.000 1.275 290 Q HN 0.576 nan 8.270 nan 0.000 0.445 291 V N 3.817 123.707 119.914 -0.039 0.000 2.439 291 V HA 0.703 4.822 4.120 -0.000 0.000 0.282 291 V C 0.568 176.785 176.094 0.205 0.000 1.039 291 V CA 0.187 62.572 62.300 0.141 0.000 0.913 291 V CB 0.998 33.017 31.823 0.327 0.000 0.983 291 V HN 0.954 nan 8.190 nan 0.000 0.460 292 G N 2.473 111.418 108.800 0.241 0.000 3.085 292 G HA2 0.906 4.866 3.960 -0.000 0.000 0.264 292 G HA3 0.906 4.866 3.960 -0.000 0.000 0.264 292 G C -0.299 174.756 174.900 0.259 0.000 1.206 292 G CA -0.093 45.189 45.100 0.304 0.000 0.809 292 G HN 1.152 nan 8.290 nan 0.000 0.592 293 G N -2.176 106.689 108.800 0.109 0.000 2.428 293 G HA2 0.512 4.472 3.960 -0.000 0.000 0.305 293 G HA3 0.512 4.472 3.960 -0.000 0.000 0.305 293 G C -1.015 173.724 174.900 -0.269 0.000 1.260 293 G CA -0.402 44.633 45.100 -0.110 0.000 0.853 293 G HN 0.408 nan 8.290 nan 0.000 0.480 294 F N -1.285 118.726 119.950 0.101 0.000 2.186 294 F HA 0.587 5.113 4.527 -0.000 0.000 0.195 294 F C 1.220 177.160 175.800 0.233 0.000 1.284 294 F CA -0.261 57.826 58.000 0.145 0.000 1.259 294 F CB 0.007 39.127 39.000 0.200 0.000 1.795 294 F HN 0.138 nan 8.300 nan 0.000 0.270 295 L N 0.708 122.229 121.223 0.496 0.000 3.094 295 L HA 0.303 4.643 4.340 -0.000 0.000 0.254 295 L C -0.715 176.455 176.870 0.500 0.000 1.298 295 L CA 0.030 55.124 54.840 0.425 0.000 1.050 295 L CB -0.624 41.635 42.059 0.334 0.000 1.420 295 L HN 0.128 nan 8.230 nan 0.000 0.548 296 E N -0.272 120.181 120.200 0.420 0.000 2.418 296 E HA 0.200 4.550 4.350 -0.000 0.000 0.261 296 E C 0.873 177.746 176.600 0.455 0.000 1.070 296 E CA 0.168 56.754 56.400 0.309 0.000 0.931 296 E CB 0.509 30.158 29.700 -0.085 0.000 0.954 296 E HN 0.347 nan 8.360 nan 0.000 0.439 297 S N 2.253 118.174 115.700 0.368 0.000 2.625 297 S HA 0.100 4.570 4.470 -0.000 0.000 0.258 297 S C 1.010 175.667 174.600 0.096 0.000 1.256 297 S CA -0.340 57.926 58.200 0.109 0.000 0.983 297 S CB 0.609 63.972 63.200 0.271 0.000 1.032 297 S HN 0.542 nan 8.310 nan 0.000 0.572 298 R N -0.594 119.875 120.500 -0.050 0.000 2.193 298 R HA -0.004 4.335 4.340 -0.000 0.000 0.229 298 R C 2.178 178.468 176.300 -0.017 0.000 1.110 298 R CA 1.018 57.124 56.100 0.009 0.000 0.988 298 R CB -0.790 29.494 30.300 -0.026 0.000 0.871 298 R HN 0.657 nan 8.270 nan 0.000 0.458 299 L N -0.029 121.149 121.223 -0.076 0.000 2.017 299 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 299 L C 2.265 179.113 176.870 -0.037 0.000 1.073 299 L CA 1.926 56.688 54.840 -0.130 0.000 0.745 299 L CB -0.611 41.284 42.059 -0.274 0.000 0.894 299 L HN 0.190 nan 8.230 nan 0.000 0.432 300 G N -0.955 107.846 108.800 0.002 0.000 2.418 300 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.217 300 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.217 300 G C 1.292 176.066 174.900 -0.209 0.000 1.158 300 G CA 0.823 45.870 45.100 -0.088 0.000 0.771 300 G HN 0.393 nan 8.290 nan 0.000 0.545 301 F N 1.240 121.105 119.950 -0.141 0.000 2.502 301 F HA 0.069 4.596 4.527 -0.000 0.000 0.298 301 F C 2.926 178.475 175.800 -0.419 0.000 1.111 301 F CA 1.226 59.021 58.000 -0.341 0.000 1.445 301 F CB -0.220 38.565 39.000 -0.359 0.000 1.081 301 F HN 0.022 nan 8.300 nan 0.000 0.558 302 T N -0.310 114.189 114.554 -0.091 0.000 2.777 302 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 302 T C 2.365 177.075 174.700 0.016 0.000 1.040 302 T CA 1.253 63.297 62.100 -0.092 0.000 1.141 302 T CB -0.499 68.349 68.868 -0.035 0.000 0.868 302 T HN 0.289 nan 8.240 nan 0.000 0.444 303 A N 1.586 124.423 122.820 0.028 0.000 1.883 303 A HA 0.086 4.405 4.320 -0.000 0.000 0.217 303 A C 2.657 180.252 177.584 0.018 0.000 1.186 303 A CA 1.973 54.049 52.037 0.065 0.000 0.624 303 A CB -1.214 17.791 19.000 0.008 0.000 0.822 303 A HN 0.505 nan 8.150 nan 0.000 0.444 304 A N -0.094 122.663 122.820 -0.105 0.000 1.883 304 A HA 0.075 4.394 4.320 -0.000 0.000 0.217 304 A C 2.547 180.119 177.584 -0.020 0.000 1.186 304 A CA 2.492 54.477 52.037 -0.086 0.000 0.624 304 A CB -1.171 17.704 19.000 -0.208 0.000 0.822 304 A HN 1.172 nan 8.150 nan 0.000 0.444 305 A N -1.337 121.346 122.820 -0.229 0.000 1.908 305 A HA -0.222 4.097 4.320 -0.000 0.000 0.218 305 A C 2.062 179.622 177.584 -0.040 0.000 1.181 305 A CA 1.679 53.648 52.037 -0.114 0.000 0.627 305 A CB -0.984 17.842 19.000 -0.290 0.000 0.818 305 A HN 0.686 nan 8.150 nan 0.000 0.445 306 H N -0.773 118.305 119.070 0.013 0.000 2.352 306 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 306 H C 2.292 177.682 175.328 0.103 0.000 1.097 306 H CA 1.890 57.994 56.048 0.094 0.000 1.311 306 H CB -0.375 29.450 29.762 0.105 0.000 1.377 306 H HN 0.302 nan 8.280 nan 0.000 0.504 307 V N 1.067 121.097 119.914 0.193 0.000 2.515 307 V HA -0.184 3.936 4.120 -0.000 0.000 0.250 307 V C 2.741 178.925 176.094 0.150 0.000 1.058 307 V CA 1.225 63.603 62.300 0.129 0.000 1.064 307 V CB -0.903 30.963 31.823 0.073 0.000 0.675 307 V HN 0.445 nan 8.190 nan 0.000 0.461 308 A N -0.365 122.575 122.820 0.200 0.000 2.076 308 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 308 A C 1.977 179.671 177.584 0.184 0.000 1.160 308 A CA 1.407 53.601 52.037 0.262 0.000 0.653 308 A CB -0.459 18.808 19.000 0.444 0.000 0.801 308 A HN 0.555 nan 8.150 nan 0.000 0.455 309 L N -0.614 120.680 121.223 0.117 0.000 2.611 309 L HA 0.061 4.401 4.340 -0.000 0.000 0.229 309 L C 1.556 178.486 176.870 0.099 0.000 1.137 309 L CA -0.196 54.682 54.840 0.063 0.000 0.901 309 L CB 0.285 42.319 42.059 -0.041 0.000 1.098 309 L HN 0.179 nan 8.230 nan 0.000 0.456 310 V N -1.661 118.317 119.914 0.107 0.000 2.951 310 V HA 0.005 4.124 4.120 -0.000 0.000 0.255 310 V C 0.940 177.069 176.094 0.059 0.000 1.088 310 V CA 0.768 63.121 62.300 0.088 0.000 1.109 310 V CB 0.464 32.330 31.823 0.072 0.000 0.724 310 V HN 0.423 nan 8.190 nan 0.000 0.471 311 S N -1.406 114.327 115.700 0.056 0.000 2.533 311 S HA 0.402 4.871 4.470 -0.000 0.000 0.271 311 S C 0.033 174.650 174.600 0.029 0.000 1.143 311 S CA -0.703 57.517 58.200 0.034 0.000 0.891 311 S CB 1.954 65.168 63.200 0.024 0.000 1.105 311 S HN 0.103 nan 8.310 nan 0.000 0.468 312 K N 1.724 122.133 120.400 0.016 0.000 2.439 312 K HA 0.076 4.396 4.320 -0.000 0.000 0.197 312 K C 1.722 178.311 176.600 -0.018 0.000 1.041 312 K CA 1.052 57.342 56.287 0.005 0.000 0.970 312 K CB -0.171 32.332 32.500 0.005 0.000 0.773 312 K HN 0.625 nan 8.250 nan 0.000 0.479 313 T N 0.116 114.659 114.554 -0.018 0.000 2.995 313 T HA 0.100 4.449 4.350 -0.000 0.000 0.269 313 T C 0.411 175.072 174.700 -0.066 0.000 1.091 313 T CA 0.255 62.333 62.100 -0.037 0.000 1.128 313 T CB -0.016 68.834 68.868 -0.029 0.000 0.891 313 T HN 0.044 nan 8.240 nan 0.000 0.492 314 I N 1.821 122.361 120.570 -0.049 0.000 2.396 314 I HA 0.171 4.341 4.170 -0.000 0.000 0.289 314 I C 1.122 177.121 176.117 -0.196 0.000 1.056 314 I CA -0.477 60.767 61.300 -0.094 0.000 1.365 314 I CB 0.890 38.892 38.000 0.004 0.000 1.407 314 I HN 0.374 nan 8.210 nan 0.000 0.509 315 C N 3.313 122.335 119.300 -0.464 0.000 4.150 315 C HA 0.357 4.816 4.460 -0.000 0.000 0.330 315 C C -0.291 174.098 174.990 -1.002 0.000 1.905 315 C CA -0.587 58.065 59.018 -0.609 0.000 1.724 315 C CB -1.238 26.169 27.740 -0.554 0.000 3.096 315 C HN 0.573 nan 8.230 nan 0.000 0.601 316 Y N 0.277 120.097 120.300 -0.799 0.000 2.485 316 Y HA 0.733 5.283 4.550 -0.000 0.000 0.345 316 Y C -0.601 174.658 175.900 -1.069 0.000 0.998 316 Y CA -1.028 56.669 58.100 -0.671 0.000 1.059 316 Y CB 1.116 39.453 38.460 -0.204 0.000 1.234 316 Y HN 0.189 nan 8.280 nan 0.000 0.461 317 Y N 0.320 120.575 120.300 -0.074 0.000 2.421 317 Y HA 0.393 4.943 4.550 -0.000 0.000 0.339 317 Y C -1.020 174.601 175.900 -0.464 0.000 0.996 317 Y CA -1.388 56.426 58.100 -0.478 0.000 1.046 317 Y CB 1.980 40.028 38.460 -0.687 0.000 1.226 317 Y HN 0.486 nan 8.280 nan 0.000 0.445 318 D N 2.648 122.804 120.400 -0.405 0.000 2.404 318 D HA 0.350 4.990 4.640 -0.000 0.000 0.267 318 D C -1.277 175.040 176.300 0.028 0.000 1.194 318 D CA -0.317 53.590 54.000 -0.155 0.000 0.910 318 D CB 0.114 40.891 40.800 -0.038 0.000 1.090 318 D HN 0.315 nan 8.370 nan 0.000 0.511 319 F N 1.550 121.454 119.950 -0.077 0.000 2.850 319 F HA 0.177 4.703 4.527 -0.000 0.000 0.329 319 F C 1.320 176.787 175.800 -0.556 0.000 1.182 319 F CA -0.841 56.911 58.000 -0.414 0.000 1.270 319 F CB 0.298 39.197 39.000 -0.170 0.000 0.979 319 F HN 0.269 nan 8.300 nan 0.000 0.506 320 D N -1.292 118.906 120.400 -0.336 0.000 2.183 320 D HA -0.128 4.511 4.640 -0.000 0.000 0.205 320 D C 1.740 177.694 176.300 -0.576 0.000 0.962 320 D CA 1.460 55.183 54.000 -0.460 0.000 0.849 320 D CB -1.026 39.348 40.800 -0.710 0.000 0.978 320 D HN 0.268 nan 8.370 nan 0.000 0.488 321 T N -0.479 113.749 114.554 -0.543 0.000 2.721 321 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 321 T C -0.772 173.716 174.700 -0.354 0.000 1.038 321 T CA 1.314 63.178 62.100 -0.395 0.000 1.145 321 T CB -1.695 67.047 68.868 -0.210 0.000 0.858 321 T HN 0.147 nan 8.240 nan 0.000 0.459 322 P HA 0.050 nan 4.420 nan 0.000 0.218 322 P C 1.507 178.424 177.300 -0.638 0.000 1.148 322 P CA 0.762 63.319 63.100 -0.906 0.000 0.822 322 P CB -0.358 30.957 31.700 -0.641 0.000 0.784 323 L N -2.162 118.777 121.223 -0.475 0.000 2.456 323 L HA -0.044 4.296 4.340 -0.000 0.000 0.224 323 L C 2.089 178.943 176.870 -0.027 0.000 1.148 323 L CA 1.056 55.741 54.840 -0.258 0.000 0.825 323 L CB -0.832 41.135 42.059 -0.153 0.000 0.937 323 L HN 0.045 nan 8.230 nan 0.000 0.450 324 M N -1.376 118.228 119.600 0.006 0.000 2.556 324 M HA 0.083 4.563 4.480 -0.000 0.000 0.245 324 M C -0.079 176.384 176.300 0.272 0.000 1.128 324 M CA 0.138 55.522 55.300 0.140 0.000 1.069 324 M CB 0.151 32.796 32.600 0.075 0.000 1.469 324 M HN -0.068 nan 8.290 nan 0.000 0.494 325 F N 1.417 121.342 119.950 -0.041 0.000 2.506 325 F HA 0.029 4.556 4.527 -0.000 0.000 0.351 325 F C 1.627 177.423 175.800 -0.008 0.000 1.136 325 F CA -0.288 57.702 58.000 -0.017 0.000 1.298 325 F CB 0.216 39.205 39.000 -0.019 0.000 1.145 325 F HN 0.074 nan 8.300 nan 0.000 0.593 326 E N 0.993 121.269 120.200 0.125 0.000 2.204 326 E HA 0.121 4.470 4.350 -0.000 0.000 0.194 326 E C -0.192 176.464 176.600 0.094 0.000 0.989 326 E CA 0.809 57.257 56.400 0.079 0.000 0.824 326 E CB 0.246 29.967 29.700 0.035 0.000 0.756 326 E HN 0.556 nan 8.360 nan 0.000 0.477 327 A N 0.631 123.531 122.820 0.134 0.000 2.517 327 A HA 0.240 4.559 4.320 -0.000 0.000 0.297 327 A C -1.692 175.978 177.584 0.144 0.000 1.050 327 A CA -0.776 51.323 52.037 0.104 0.000 0.694 327 A CB 1.523 20.564 19.000 0.068 0.000 1.277 327 A HN -0.014 nan 8.150 nan 0.000 0.400 328 D N 3.481 123.917 120.400 0.059 0.000 2.428 328 D HA 0.421 5.060 4.640 -0.000 0.000 0.221 328 D C -1.455 174.802 176.300 -0.072 0.000 1.123 328 D CA -1.448 52.558 54.000 0.009 0.000 0.869 328 D CB 1.298 42.073 40.800 -0.042 0.000 1.032 328 D HN 0.269 nan 8.370 nan 0.000 0.506 329 P HA 0.061 nan 4.420 nan 0.000 0.255 329 P C 0.141 177.320 177.300 -0.201 0.000 1.248 329 P CA -0.151 62.714 63.100 -0.391 0.000 0.807 329 P CB 0.518 31.549 31.700 -1.115 0.000 1.150 330 V N 1.587 121.406 119.914 -0.159 0.000 2.546 330 V HA 0.220 4.339 4.120 -0.000 0.000 0.284 330 V C 0.822 176.792 176.094 -0.207 0.000 1.050 330 V CA -0.502 61.641 62.300 -0.262 0.000 0.981 330 V CB 1.132 32.794 31.823 -0.268 0.000 0.990 330 V HN 0.034 nan 8.190 nan 0.000 0.474 331 R N 3.088 123.436 120.500 -0.254 0.000 2.294 331 R HA 0.599 4.938 4.340 -0.000 0.000 0.319 331 R C 0.659 176.849 176.300 -0.183 0.000 0.984 331 R CA 0.767 56.763 56.100 -0.173 0.000 0.861 331 R CB 0.913 31.129 30.300 -0.140 0.000 1.104 331 R HN 1.069 nan 8.270 nan 0.000 0.451 332 G N 2.628 111.355 108.800 -0.121 0.000 2.512 332 G HA2 0.038 3.998 3.960 -0.000 0.000 0.254 332 G HA3 0.038 3.998 3.960 -0.000 0.000 0.254 332 G C 0.345 175.181 174.900 -0.105 0.000 1.199 332 G CA -0.364 44.676 45.100 -0.100 0.000 0.941 332 G HN 1.537 nan 8.290 nan 0.000 0.569 333 G N -1.197 107.546 108.800 -0.094 0.000 2.796 333 G HA2 0.270 4.230 3.960 -0.000 0.000 0.226 333 G HA3 0.270 4.230 3.960 -0.000 0.000 0.226 333 G C 0.516 175.361 174.900 -0.091 0.000 1.381 333 G CA 0.655 45.700 45.100 -0.091 0.000 0.867 333 G HN 2.461 nan 8.290 nan 0.000 0.552 334 I N -1.857 118.638 120.570 -0.125 0.000 2.872 334 I HA 0.509 4.679 4.170 -0.000 0.000 0.291 334 I C 0.876 176.907 176.117 -0.144 0.000 1.216 334 I CA -0.472 60.716 61.300 -0.186 0.000 1.424 334 I CB 0.875 38.700 38.000 -0.290 0.000 1.351 334 I HN 1.149 nan 8.210 nan 0.000 0.592 335 V N 6.764 126.583 119.914 -0.158 0.000 2.495 335 V HA 0.451 4.571 4.120 -0.000 0.000 0.298 335 V C -0.971 175.060 176.094 -0.105 0.000 1.031 335 V CA -0.553 61.713 62.300 -0.056 0.000 0.871 335 V CB 1.400 33.204 31.823 -0.032 0.000 0.988 335 V HN 0.646 nan 8.190 nan 0.000 0.432 336 Y N 5.405 125.682 120.300 -0.038 0.000 2.365 336 Y HA 0.479 5.029 4.550 -0.000 0.000 0.340 336 Y C 0.875 176.754 175.900 -0.035 0.000 1.016 336 Y CA 0.008 58.099 58.100 -0.015 0.000 1.196 336 Y CB 1.069 39.543 38.460 0.023 0.000 1.167 336 Y HN 0.684 nan 8.280 nan 0.000 0.509 337 Q N 1.895 121.724 119.800 0.048 0.000 2.364 337 Q HA 0.306 4.646 4.340 -0.000 0.000 0.204 337 Q C -0.577 175.397 176.000 -0.043 0.000 1.002 337 Q CA -1.230 54.570 55.803 -0.007 0.000 1.012 337 Q CB 0.935 29.649 28.738 -0.041 0.000 1.188 337 Q HN 0.584 nan 8.270 nan 0.000 0.522 338 Q N 0.282 120.035 119.800 -0.079 0.000 2.421 338 Q HA 0.197 4.536 4.340 -0.000 0.000 0.255 338 Q C -0.554 175.357 176.000 -0.149 0.000 1.013 338 Q CA -0.076 55.644 55.803 -0.137 0.000 0.895 338 Q CB 0.550 29.221 28.738 -0.111 0.000 1.271 338 Q HN 0.546 nan 8.270 nan 0.000 0.460 339 R N 0.062 120.420 120.500 -0.235 0.000 3.963 339 R HA -0.195 4.145 4.340 -0.000 0.000 0.394 339 R C 0.718 176.952 176.300 -0.110 0.000 1.131 339 R CA 0.381 56.375 56.100 -0.177 0.000 1.059 339 R CB -2.401 27.851 30.300 -0.080 0.000 1.614 339 R HN 1.236 nan 8.270 nan 0.000 0.546 340 G N 0.551 109.251 108.800 -0.167 0.000 2.198 340 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 340 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 340 G C 0.240 175.210 174.900 0.117 0.000 1.025 340 G CA 0.465 45.669 45.100 0.174 0.000 0.769 340 G HN 0.423 nan 8.290 nan 0.000 0.507 341 I N 1.112 121.684 120.570 0.004 0.000 2.441 341 I HA 0.255 4.425 4.170 -0.000 0.000 0.287 341 I C 0.666 176.721 176.117 -0.103 0.000 1.049 341 I CA -0.493 60.774 61.300 -0.055 0.000 1.381 341 I CB 0.726 38.685 38.000 -0.068 0.000 1.409 341 I HN -0.055 nan 8.210 nan 0.000 0.523 342 I N 6.013 126.480 120.570 -0.172 0.000 2.412 342 I HA 0.334 4.504 4.170 -0.000 0.000 0.296 342 I C 0.034 176.014 176.117 -0.228 0.000 0.987 342 I CA -0.392 60.755 61.300 -0.256 0.000 1.180 342 I CB 1.504 39.346 38.000 -0.263 0.000 1.340 342 I HN 0.641 nan 8.210 nan 0.000 0.455 343 E N 4.671 124.738 120.200 -0.222 0.000 2.171 343 E HA 0.488 4.838 4.350 -0.000 0.000 0.271 343 E C -1.365 175.109 176.600 -0.210 0.000 0.916 343 E CA -0.608 55.678 56.400 -0.189 0.000 0.774 343 E CB 2.132 31.752 29.700 -0.134 0.000 1.128 343 E HN 0.345 nan 8.360 nan 0.000 0.403 344 V N 5.928 125.700 119.914 -0.237 0.000 2.465 344 V HA 0.270 4.390 4.120 -0.000 0.000 0.279 344 V C -2.077 173.930 176.094 -0.144 0.000 1.045 344 V CA -1.808 60.324 62.300 -0.279 0.000 0.938 344 V CB 0.999 32.564 31.823 -0.431 0.000 0.986 344 V HN 0.747 nan 8.190 nan 0.000 0.467 345 P HA 0.059 nan 4.420 nan 0.000 0.266 345 P C 0.224 177.629 177.300 0.174 0.000 1.193 345 P CA 0.212 63.337 63.100 0.042 0.000 0.770 345 P CB 0.778 32.525 31.700 0.079 0.000 0.836 346 E N -0.300 119.985 120.200 0.142 0.000 2.526 346 E HA 0.030 4.380 4.350 -0.000 0.000 0.208 346 E C 0.215 176.878 176.600 0.106 0.000 0.997 346 E CA -0.038 56.472 56.400 0.183 0.000 0.961 346 E CB 0.160 29.941 29.700 0.136 0.000 1.030 346 E HN 0.568 nan 8.360 nan 0.000 0.483 347 T N -1.501 113.100 114.554 0.079 0.000 2.813 347 T HA 0.516 4.866 4.350 -0.000 0.000 0.297 347 T C 0.607 175.319 174.700 0.021 0.000 1.036 347 T CA -0.427 61.695 62.100 0.036 0.000 1.044 347 T CB 1.435 70.314 68.868 0.020 0.000 0.993 347 T HN 0.091 nan 8.240 nan 0.000 0.535 348 A N 1.183 123.998 122.820 -0.008 0.000 2.498 348 A HA 0.612 4.932 4.320 -0.000 0.000 0.239 348 A C 1.321 178.880 177.584 -0.042 0.000 1.068 348 A CA 0.339 52.356 52.037 -0.033 0.000 0.766 348 A CB -1.233 17.747 19.000 -0.033 0.000 1.003 348 A HN 2.348 nan 8.150 nan 0.000 0.497 349 G N -0.120 108.630 108.800 -0.084 0.000 2.568 349 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.222 349 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.222 349 G C 0.771 175.587 174.900 -0.140 0.000 1.321 349 G CA 0.052 45.092 45.100 -0.100 0.000 0.893 349 G HN 1.422 nan 8.290 nan 0.000 0.569 350 L N 1.143 122.311 121.223 -0.093 0.000 2.083 350 L HA 0.220 4.560 4.340 -0.000 0.000 0.209 350 L C 2.367 179.271 176.870 0.056 0.000 1.083 350 L CA 2.350 57.142 54.840 -0.080 0.000 0.752 350 L CB -0.741 41.321 42.059 0.004 0.000 0.899 350 L HN 2.522 nan 8.230 nan 0.000 0.433 351 G N -0.500 108.319 108.800 0.032 0.000 2.149 351 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.235 351 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.235 351 G C 0.031 174.923 174.900 -0.012 0.000 1.018 351 G CA 0.282 45.412 45.100 0.050 0.000 0.728 351 G HN 0.869 nan 8.290 nan 0.000 0.508 352 A N -1.660 121.113 122.820 -0.078 0.000 2.594 352 A HA 1.100 5.420 4.320 -0.000 0.000 0.295 352 A C 0.258 177.604 177.584 -0.397 0.000 1.071 352 A CA 0.212 52.126 52.037 -0.206 0.000 0.685 352 A CB 1.415 20.297 19.000 -0.198 0.000 1.285 352 A HN 2.039 nan 8.150 nan 0.000 0.405 353 G N -0.820 107.622 108.800 -0.597 0.000 2.682 353 G HA2 0.589 4.549 3.960 -0.000 0.000 0.303 353 G HA3 0.589 4.549 3.960 -0.000 0.000 0.303 353 G C -1.958 172.404 174.900 -0.898 0.000 1.341 353 G CA -0.479 43.994 45.100 -1.045 0.000 0.784 353 G HN 0.613 nan 8.290 nan 0.000 0.497 354 Y N 0.019 120.025 120.300 -0.490 0.000 2.420 354 Y HA 0.589 5.139 4.550 -0.000 0.000 0.334 354 Y C 0.818 176.667 175.900 -0.084 0.000 1.094 354 Y CA -0.567 57.419 58.100 -0.189 0.000 1.126 354 Y CB 1.848 40.292 38.460 -0.027 0.000 1.217 354 Y HN 0.500 nan 8.280 nan 0.000 0.462 355 Q N 2.490 122.344 119.800 0.089 0.000 2.394 355 Q HA -0.020 4.319 4.340 -0.000 0.000 0.303 355 Q C -0.520 175.566 176.000 0.142 0.000 1.117 355 Q CA 0.085 55.934 55.803 0.077 0.000 0.966 355 Q CB 0.413 29.181 28.738 0.049 0.000 1.275 355 Q HN 0.555 nan 8.270 nan 0.000 0.429 356 K N 1.578 122.036 120.400 0.097 0.000 2.448 356 K HA 0.058 4.378 4.320 -0.000 0.000 0.278 356 K C -0.241 176.427 176.600 0.114 0.000 1.009 356 K CA 0.419 56.765 56.287 0.098 0.000 0.995 356 K CB 0.252 32.792 32.500 0.068 0.000 0.917 356 K HN 0.769 nan 8.250 nan 0.000 0.481 357 D N -0.240 120.222 120.400 0.104 0.000 2.997 357 D HA -0.366 4.273 4.640 -0.000 0.000 0.226 357 D C 0.274 176.630 176.300 0.094 0.000 1.189 357 D CA 1.631 55.679 54.000 0.081 0.000 0.834 357 D CB -1.803 39.033 40.800 0.061 0.000 1.105 357 D HN 0.796 nan 8.370 nan 0.000 0.415 358 Y N 0.631 120.944 120.300 0.023 0.000 2.133 358 Y HA 0.041 4.591 4.550 -0.000 0.000 0.287 358 Y C 1.995 177.874 175.900 -0.034 0.000 1.134 358 Y CA 1.737 59.842 58.100 0.008 0.000 1.133 358 Y CB -0.415 38.063 38.460 0.030 0.000 0.987 358 Y HN 0.203 nan 8.280 nan 0.000 0.502 359 L N 0.218 121.327 121.223 -0.190 0.000 2.079 359 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 359 L C 2.657 179.448 176.870 -0.133 0.000 1.081 359 L CA 1.740 56.357 54.840 -0.372 0.000 0.752 359 L CB -0.921 40.915 42.059 -0.372 0.000 0.896 359 L HN 0.414 nan 8.230 nan 0.000 0.433 360 S N -0.547 115.133 115.700 -0.033 0.000 2.474 360 S HA -0.073 4.397 4.470 -0.000 0.000 0.235 360 S C 1.805 176.395 174.600 -0.017 0.000 0.997 360 S CA 0.786 59.003 58.200 0.028 0.000 0.949 360 S CB -0.537 62.687 63.200 0.040 0.000 0.766 360 S HN 0.435 nan 8.310 nan 0.000 0.517 361 G N 0.478 109.223 108.800 -0.092 0.000 2.985 361 G HA2 0.387 4.347 3.960 -0.000 0.000 0.209 361 G HA3 0.387 4.347 3.960 -0.000 0.000 0.209 361 G C 0.066 174.888 174.900 -0.130 0.000 1.165 361 G CA -0.231 44.812 45.100 -0.096 0.000 0.776 361 G HN 0.349 nan 8.290 nan 0.000 0.541 362 L N 0.493 121.631 121.223 -0.142 0.000 2.343 362 L HA 0.342 4.682 4.340 -0.000 0.000 0.275 362 L C 0.456 177.310 176.870 -0.027 0.000 1.056 362 L CA -1.291 53.478 54.840 -0.118 0.000 0.804 362 L CB 1.712 43.690 42.059 -0.135 0.000 1.203 362 L HN 0.174 nan 8.230 nan 0.000 0.440 363 E N 4.250 124.406 120.200 -0.074 0.000 2.415 363 E HA 0.136 4.486 4.350 -0.000 0.000 0.260 363 E C -0.667 175.911 176.600 -0.036 0.000 1.016 363 E CA 0.043 56.385 56.400 -0.097 0.000 0.924 363 E CB 0.420 29.994 29.700 -0.210 0.000 0.961 363 E HN 0.547 nan 8.360 nan 0.000 0.459 364 K N 4.773 125.181 120.400 0.013 0.000 2.512 364 K HA 0.534 4.854 4.320 -0.000 0.000 0.263 364 K C -1.425 175.226 176.600 0.085 0.000 0.966 364 K CA -0.888 55.409 56.287 0.017 0.000 0.851 364 K CB 1.626 33.969 32.500 -0.262 0.000 1.395 364 K HN 0.563 nan 8.250 nan 0.000 0.440 365 I N 0.423 120.999 120.570 0.009 0.000 3.145 365 I HA 0.541 4.711 4.170 -0.000 0.000 0.313 365 I C -1.653 174.345 176.117 -0.197 0.000 1.122 365 I CA -0.953 60.300 61.300 -0.078 0.000 0.987 365 I CB 2.348 40.283 38.000 -0.109 0.000 1.236 365 I HN 0.897 nan 8.210 nan 0.000 0.453 366 C N 6.748 125.963 119.300 -0.142 0.000 2.516 366 C HA 0.551 5.011 4.460 -0.000 0.000 0.338 366 C C -1.083 173.852 174.990 -0.092 0.000 1.132 366 C CA -0.635 58.305 59.018 -0.129 0.000 1.310 366 C CB 0.479 28.154 27.740 -0.109 0.000 1.898 366 C HN 0.472 nan 8.230 nan 0.000 0.452 367 I N 6.515 127.039 120.570 -0.075 0.000 2.297 367 I HA 0.435 4.605 4.170 -0.000 0.000 0.291 367 I C 0.395 176.494 176.117 -0.031 0.000 1.033 367 I CA 0.483 61.756 61.300 -0.045 0.000 1.253 367 I CB -0.288 37.697 38.000 -0.026 0.000 1.396 367 I HN 0.938 nan 8.210 nan 0.000 0.476 368 N N 0.000 118.680 118.700 -0.033 0.000 1.763 368 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 368 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 368 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 368 N HN 0.000 nan 8.380 nan 0.000 0.667