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 2qjt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYDISVFIGR FQPFHKGHLH NIIIALQNSK KVIINIGSCF NTPNIKNPFS DATA SEQUENCE FEQRKQMIES DLQVAGIDLD TVVIEPLADY FYQEQKWQDE LRKNVYKHAK DATA SEQUENCE NNNSIAIVGX XXXSSSYYIR SFPEWDYIGV DNYKNFNATE FRQKFYNGII DATA SEQUENCE SKQYMCSNDP KLGTYNFLTK FMDTQVYQDL VAENNYVIEY KRLWLKAPFK DATA SEQUENCE PNFVTVDALV IVNDHILMVQ RKAHPGKDLW ALPGGFLECD ETIAQAIIRE DATA SEQUENCE LFEETNINLT HEQLAIAKRc EKVFDYPDRS VRGRTISHVG LFVFDQWPSL DATA SEQUENCE PEINAADDAK DVKWISLGSN IKNICDRMLE DHYQIITILL EEcG 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 0.000 176.223 176.300 -0.128 0.000 1.140 1 M CA 0.000 55.237 55.300 -0.105 0.000 0.988 1 M CB 0.000 32.503 32.600 -0.162 0.000 1.302 2 Y N 3.198 123.483 120.300 -0.024 0.000 2.397 2 Y HA 0.081 4.627 4.550 -0.007 0.000 0.335 2 Y C 0.898 176.773 175.900 -0.042 0.000 1.213 2 Y CA 0.441 58.523 58.100 -0.030 0.000 1.391 2 Y CB 0.299 38.735 38.460 -0.039 0.000 1.293 2 Y HN 0.337 nan 8.280 nan 0.000 0.557 3 D N 1.026 121.502 120.400 0.127 0.000 2.183 3 D HA -0.003 4.633 4.640 -0.007 0.000 0.203 3 D C -0.058 176.249 176.300 0.011 0.000 0.969 3 D CA 1.590 55.616 54.000 0.044 0.000 0.842 3 D CB 0.286 41.100 40.800 0.023 0.000 0.957 3 D HN 0.195 nan 8.370 nan 0.000 0.484 4 I N 0.414 120.985 120.570 0.003 0.000 2.586 4 I HA 0.098 4.263 4.170 -0.007 0.000 0.288 4 I C -0.593 175.414 176.117 -0.183 0.000 1.147 4 I CA -0.587 60.650 61.300 -0.105 0.000 1.047 4 I CB 1.995 39.897 38.000 -0.163 0.000 1.244 4 I HN -0.212 nan 8.210 nan 0.000 0.429 5 S N 5.451 121.037 115.700 -0.190 0.000 2.489 5 S HA 0.715 5.181 4.470 -0.007 0.000 0.291 5 S C -0.481 173.982 174.600 -0.228 0.000 1.151 5 S CA -0.655 57.402 58.200 -0.239 0.000 1.082 5 S CB 2.067 65.155 63.200 -0.186 0.000 1.019 5 S HN 0.284 nan 8.310 nan 0.000 0.492 6 V N 4.309 124.060 119.914 -0.272 0.000 2.350 6 V HA 0.467 4.582 4.120 -0.007 0.000 0.276 6 V C -0.875 175.202 176.094 -0.028 0.000 1.028 6 V CA -0.535 61.611 62.300 -0.257 0.000 0.860 6 V CB 0.201 31.707 31.823 -0.528 0.000 0.990 6 V HN 0.860 nan 8.190 nan 0.000 0.453 7 F N 6.990 126.857 119.950 -0.140 0.000 2.449 7 F HA 0.719 5.242 4.527 -0.007 0.000 0.342 7 F C -0.430 175.401 175.800 0.051 0.000 1.127 7 F CA -1.295 56.692 58.000 -0.023 0.000 0.975 7 F CB 1.258 40.271 39.000 0.022 0.000 1.146 7 F HN 0.346 nan 8.300 nan 0.000 0.444 8 I N 5.735 126.048 120.570 -0.428 0.000 2.389 8 I HA 0.768 4.934 4.170 -0.007 0.000 0.288 8 I C 0.191 175.983 176.117 -0.542 0.000 0.999 8 I CA -0.449 60.653 61.300 -0.330 0.000 1.129 8 I CB 1.539 39.441 38.000 -0.163 0.000 1.288 8 I HN 0.718 nan 8.210 nan 0.000 0.444 9 G N 4.235 112.613 108.800 -0.704 0.000 2.682 9 G HA2 0.479 4.434 3.960 -0.007 0.000 0.290 9 G HA3 0.479 4.434 3.960 -0.007 0.000 0.290 9 G C -0.204 174.026 174.900 -1.116 0.000 1.425 9 G CA -0.600 43.759 45.100 -1.234 0.000 0.807 9 G HN 0.515 nan 8.290 nan 0.000 0.482 10 R N -1.037 118.951 120.500 -0.853 0.000 2.090 10 R HA 0.261 4.597 4.340 -0.007 0.000 0.219 10 R C 0.127 176.241 176.300 -0.310 0.000 1.100 10 R CA 0.406 56.264 56.100 -0.403 0.000 0.991 10 R CB -0.253 29.953 30.300 -0.157 0.000 0.893 10 R HN 0.531 nan 8.270 nan 0.000 0.443 11 F N 1.021 120.894 119.950 -0.128 0.000 2.905 11 F HA -0.227 4.296 4.527 -0.007 0.000 0.291 11 F C -0.358 175.436 175.800 -0.010 0.000 1.002 11 F CA 0.049 57.957 58.000 -0.153 0.000 0.978 11 F CB -1.189 37.712 39.000 -0.165 0.000 1.036 11 F HN 0.165 nan 8.300 nan 0.000 0.820 12 Q N 0.710 120.594 119.800 0.141 0.000 2.851 12 Q HA 0.301 4.637 4.340 -0.007 0.000 0.331 12 Q C -2.296 173.775 176.000 0.119 0.000 0.979 12 Q CA -1.183 54.735 55.803 0.191 0.000 0.955 12 Q CB 1.639 30.451 28.738 0.124 0.000 1.298 12 Q HN 0.191 nan 8.270 nan 0.000 0.432 13 P HA 0.258 nan 4.420 nan 0.000 0.284 13 P C -0.337 176.951 177.300 -0.020 0.000 1.287 13 P CA -0.803 62.249 63.100 -0.080 0.000 0.824 13 P CB 0.909 32.384 31.700 -0.375 0.000 1.180 14 F N 1.971 121.835 119.950 -0.143 0.000 2.578 14 F HA 0.175 4.697 4.527 -0.008 0.000 0.376 14 F C 0.742 176.511 175.800 -0.053 0.000 1.085 14 F CA 1.132 59.095 58.000 -0.061 0.000 1.260 14 F CB -0.065 38.802 39.000 -0.222 0.000 1.095 14 F HN 0.423 nan 8.300 nan 0.000 0.573 15 H N 2.486 121.278 119.070 -0.464 0.000 2.960 15 H HA 0.488 5.039 4.556 -0.007 0.000 0.303 15 H C 0.430 175.227 175.328 -0.885 0.000 1.412 15 H CA -1.134 54.564 56.048 -0.583 0.000 1.227 15 H CB 0.561 30.072 29.762 -0.419 0.000 1.912 15 H HN 0.425 nan 8.280 nan 0.000 0.583 16 K N -0.282 119.768 120.400 -0.583 0.000 2.097 16 K HA -0.072 4.244 4.320 -0.007 0.000 0.206 16 K C 2.076 178.058 176.600 -1.030 0.000 1.049 16 K CA 1.416 57.236 56.287 -0.779 0.000 0.933 16 K CB -0.514 31.669 32.500 -0.528 0.000 0.717 16 K HN 0.761 nan 8.250 nan 0.000 0.442 17 G N 0.394 108.445 108.800 -1.249 0.000 2.450 17 G HA2 -0.261 3.694 3.960 -0.007 0.000 0.220 17 G HA3 -0.261 3.694 3.960 -0.007 0.000 0.220 17 G C 1.011 175.724 174.900 -0.313 0.000 1.130 17 G CA 1.061 45.727 45.100 -0.724 0.000 0.760 17 G HN 0.432 nan 8.290 nan 0.000 0.557 18 H N -1.082 117.810 119.070 -0.297 0.000 2.403 18 H HA 0.098 4.650 4.556 -0.007 0.000 0.298 18 H C 2.312 177.450 175.328 -0.317 0.000 1.059 18 H CA 0.581 56.466 56.048 -0.272 0.000 1.363 18 H CB 0.070 29.456 29.762 -0.627 0.000 1.410 18 H HN 0.262 nan 8.280 nan 0.000 0.528 19 L N 0.669 121.653 121.223 -0.398 0.000 2.131 19 L HA -0.170 4.165 4.340 -0.007 0.000 0.210 19 L C 1.639 178.490 176.870 -0.033 0.000 1.092 19 L CA 1.724 56.471 54.840 -0.154 0.000 0.759 19 L CB -0.439 41.527 42.059 -0.155 0.000 0.903 19 L HN 0.361 nan 8.230 nan 0.000 0.435 20 H N -1.354 117.681 119.070 -0.058 0.000 2.448 20 H HA 0.093 4.645 4.556 -0.007 0.000 0.292 20 H C 1.994 177.281 175.328 -0.068 0.000 1.035 20 H CA 1.054 57.092 56.048 -0.017 0.000 1.349 20 H CB -0.332 29.483 29.762 0.087 0.000 1.425 20 H HN 0.345 nan 8.280 nan 0.000 0.539 21 N N 0.568 119.266 118.700 -0.003 0.000 2.216 21 N HA -0.047 4.689 4.740 -0.007 0.000 0.183 21 N C 1.944 177.234 175.510 -0.366 0.000 1.017 21 N CA 0.497 53.469 53.050 -0.129 0.000 0.861 21 N CB -0.213 38.260 38.487 -0.023 0.000 0.986 21 N HN 0.253 nan 8.380 nan 0.000 0.428 22 I N 0.192 120.491 120.570 -0.451 0.000 2.394 22 I HA -0.172 3.994 4.170 -0.007 0.000 0.251 22 I C 1.763 177.752 176.117 -0.213 0.000 1.136 22 I CA 0.780 61.811 61.300 -0.448 0.000 1.425 22 I CB -0.025 37.803 38.000 -0.288 0.000 1.079 22 I HN 0.115 nan 8.210 nan 0.000 0.425 23 I N 0.261 120.768 120.570 -0.106 0.000 2.286 23 I HA -0.259 3.906 4.170 -0.007 0.000 0.245 23 I C 2.355 178.440 176.117 -0.054 0.000 1.104 23 I CA 1.217 62.490 61.300 -0.044 0.000 1.397 23 I CB -0.047 37.971 38.000 0.029 0.000 1.072 23 I HN 0.114 nan 8.210 nan 0.000 0.417 24 I N 0.665 121.198 120.570 -0.062 0.000 2.208 24 I HA -0.319 3.847 4.170 -0.007 0.000 0.245 24 I C 2.701 178.773 176.117 -0.075 0.000 1.097 24 I CA 1.512 62.777 61.300 -0.059 0.000 1.363 24 I CB -0.520 37.444 38.000 -0.060 0.000 1.051 24 I HN 0.207 nan 8.210 nan 0.000 0.413 25 A N 0.450 123.192 122.820 -0.130 0.000 1.969 25 A HA -0.089 4.227 4.320 -0.007 0.000 0.218 25 A C 2.225 179.751 177.584 -0.096 0.000 1.169 25 A CA 1.084 53.038 52.037 -0.137 0.000 0.635 25 A CB -0.580 18.288 19.000 -0.219 0.000 0.810 25 A HN 0.408 nan 8.150 nan 0.000 0.445 26 L N -0.117 121.050 121.223 -0.093 0.000 2.554 26 L HA -0.065 4.271 4.340 -0.007 0.000 0.226 26 L C 1.929 178.779 176.870 -0.034 0.000 1.137 26 L CA 0.753 55.554 54.840 -0.064 0.000 0.863 26 L CB -0.080 41.937 42.059 -0.069 0.000 0.985 26 L HN 0.683 nan 8.230 nan 0.000 0.451 27 Q N -1.936 117.848 119.800 -0.027 0.000 2.201 27 Q HA 0.120 4.455 4.340 -0.007 0.000 0.236 27 Q C 0.178 176.186 176.000 0.013 0.000 0.857 27 Q CA -0.039 55.758 55.803 -0.009 0.000 1.025 27 Q CB 0.217 28.948 28.738 -0.011 0.000 1.124 27 Q HN 0.413 nan 8.270 nan 0.000 0.473 28 N N 0.600 119.318 118.700 0.030 0.000 2.082 28 N HA 0.073 4.808 4.740 -0.007 0.000 0.228 28 N C -0.833 174.789 175.510 0.187 0.000 1.341 28 N CA 0.429 53.544 53.050 0.109 0.000 0.873 28 N CB 1.546 40.101 38.487 0.113 0.000 1.137 28 N HN 0.344 nan 8.380 nan 0.000 0.505 29 S N -1.069 114.680 115.700 0.083 0.000 2.578 29 S HA 0.360 4.826 4.470 -0.007 0.000 0.272 29 S C -0.072 174.534 174.600 0.010 0.000 1.145 29 S CA -0.699 57.546 58.200 0.075 0.000 0.835 29 S CB 2.269 65.484 63.200 0.025 0.000 1.104 29 S HN -0.092 nan 8.310 nan 0.000 0.458 30 K N 0.331 120.732 120.400 0.002 0.000 2.211 30 K HA 0.256 4.571 4.320 -0.007 0.000 0.201 30 K C 0.455 177.029 176.600 -0.043 0.000 1.052 30 K CA 0.566 56.841 56.287 -0.020 0.000 0.973 30 K CB 0.120 32.610 32.500 -0.017 0.000 0.766 30 K HN 0.555 nan 8.250 nan 0.000 0.466 31 K N 0.855 121.221 120.400 -0.057 0.000 2.422 31 K HA 0.289 4.604 4.320 -0.007 0.000 0.251 31 K C -1.775 174.758 176.600 -0.111 0.000 0.933 31 K CA -0.552 55.682 56.287 -0.088 0.000 0.798 31 K CB 2.398 34.843 32.500 -0.093 0.000 1.238 31 K HN -0.208 nan 8.250 nan 0.000 0.428 32 V N 6.122 125.960 119.914 -0.126 0.000 2.435 32 V HA 0.468 4.584 4.120 -0.007 0.000 0.290 32 V C -0.697 175.306 176.094 -0.151 0.000 1.030 32 V CA -0.742 61.480 62.300 -0.130 0.000 0.881 32 V CB 1.207 32.959 31.823 -0.120 0.000 0.983 32 V HN 0.651 nan 8.190 nan 0.000 0.445 33 I N 7.882 128.360 120.570 -0.152 0.000 2.307 33 I HA 0.403 4.569 4.170 -0.007 0.000 0.289 33 I C -0.178 175.914 176.117 -0.042 0.000 1.021 33 I CA -0.139 61.065 61.300 -0.159 0.000 1.224 33 I CB 1.217 39.103 38.000 -0.191 0.000 1.376 33 I HN 0.427 nan 8.210 nan 0.000 0.470 34 I N 6.930 127.497 120.570 -0.005 0.000 2.312 34 I HA 0.166 4.332 4.170 -0.007 0.000 0.291 34 I C 0.041 176.212 176.117 0.090 0.000 1.031 34 I CA -0.090 61.275 61.300 0.108 0.000 1.293 34 I CB 0.297 38.333 38.000 0.059 0.000 1.403 34 I HN 0.547 nan 8.210 nan 0.000 0.484 35 N N 8.395 127.151 118.700 0.093 0.000 2.469 35 N HA 0.402 5.137 4.740 -0.007 0.000 0.253 35 N C -0.579 175.021 175.510 0.150 0.000 0.970 35 N CA -0.411 52.681 53.050 0.070 0.000 0.940 35 N CB 1.886 40.352 38.487 -0.035 0.000 1.128 35 N HN 0.440 nan 8.380 nan 0.000 0.503 36 I N 1.519 122.213 120.570 0.207 0.000 2.322 36 I HA 0.170 4.336 4.170 -0.007 0.000 0.292 36 I C 1.391 177.559 176.117 0.085 0.000 1.060 36 I CA -0.510 60.926 61.300 0.228 0.000 1.309 36 I CB 0.565 38.786 38.000 0.369 0.000 1.415 36 I HN 0.333 nan 8.210 nan 0.000 0.492 37 G N 3.168 111.999 108.800 0.052 0.000 2.539 37 G HA2 0.296 4.251 3.960 -0.007 0.000 0.258 37 G HA3 0.296 4.251 3.960 -0.007 0.000 0.258 37 G C 0.249 175.169 174.900 0.034 0.000 1.202 37 G CA -0.288 44.875 45.100 0.105 0.000 0.851 37 G HN 0.685 nan 8.290 nan 0.000 0.556 38 S N -1.586 114.131 115.700 0.028 0.000 3.886 38 S HA -0.186 4.280 4.470 -0.007 0.000 0.398 38 S C 0.346 174.884 174.600 -0.103 0.000 0.931 38 S CA 0.366 58.553 58.200 -0.021 0.000 1.217 38 S CB -2.019 61.204 63.200 0.038 0.000 0.874 38 S HN 0.857 nan 8.310 nan 0.000 0.521 39 C N 0.249 119.392 119.300 -0.262 0.000 2.401 39 C HA 0.772 5.228 4.460 -0.007 0.000 0.356 39 C C 1.241 175.944 174.990 -0.479 0.000 1.192 39 C CA -0.444 58.231 59.018 -0.573 0.000 2.028 39 C CB -0.077 26.895 27.740 -1.279 0.000 2.344 39 C HN 0.889 nan 8.230 nan 0.000 0.525 40 F N -0.239 119.708 119.950 -0.005 0.000 2.926 40 F HA -0.178 4.344 4.527 -0.008 0.000 0.288 40 F C 0.402 176.158 175.800 -0.073 0.000 0.756 40 F CA 0.067 58.035 58.000 -0.054 0.000 1.292 40 F CB -1.804 37.128 39.000 -0.113 0.000 1.482 40 F HN 0.655 nan 8.300 nan 0.000 0.400 41 N N 0.368 119.100 118.700 0.053 0.000 2.443 41 N HA 0.360 5.096 4.740 -0.007 0.000 0.293 41 N C 0.210 175.760 175.510 0.066 0.000 1.159 41 N CA -0.077 53.000 53.050 0.044 0.000 0.904 41 N CB 1.404 39.911 38.487 0.033 0.000 1.214 41 N HN 0.101 nan 8.380 nan 0.000 0.513 42 T N 0.553 115.145 114.554 0.064 0.000 2.860 42 T HA 0.239 4.584 4.350 -0.007 0.000 0.299 42 T C -2.391 172.353 174.700 0.073 0.000 1.045 42 T CA -1.097 61.048 62.100 0.075 0.000 1.071 42 T CB 0.094 69.002 68.868 0.066 0.000 0.985 42 T HN 0.221 nan 8.240 nan 0.000 0.537 43 P HA 0.234 nan 4.420 nan 0.000 0.267 43 P C -1.025 176.307 177.300 0.054 0.000 1.205 43 P CA -0.144 63.008 63.100 0.086 0.000 0.765 43 P CB 0.069 31.854 31.700 0.141 0.000 0.828 44 N N 1.230 119.954 118.700 0.041 0.000 2.629 44 N HA 0.350 5.086 4.740 -0.007 0.000 0.279 44 N C 1.097 176.621 175.510 0.023 0.000 1.344 44 N CA -1.076 51.987 53.050 0.022 0.000 0.789 44 N CB 0.608 39.116 38.487 0.035 0.000 1.508 44 N HN 0.223 nan 8.380 nan 0.000 0.516 45 I N -3.372 117.193 120.570 -0.009 0.000 2.264 45 I HA -0.124 4.042 4.170 -0.007 0.000 0.248 45 I C 1.262 177.495 176.117 0.193 0.000 1.111 45 I CA 1.102 62.415 61.300 0.021 0.000 1.382 45 I CB -0.267 37.670 38.000 -0.105 0.000 1.060 45 I HN 0.318 nan 8.210 nan 0.000 0.418 46 K N 1.190 121.665 120.400 0.125 0.000 2.228 46 K HA 0.045 4.361 4.320 -0.007 0.000 0.202 46 K C 0.032 176.687 176.600 0.092 0.000 1.051 46 K CA 0.723 57.084 56.287 0.123 0.000 0.960 46 K CB -0.435 32.124 32.500 0.099 0.000 0.743 46 K HN 0.431 nan 8.250 nan 0.000 0.458 47 N N 1.170 119.909 118.700 0.066 0.000 2.918 47 N HA 0.102 4.838 4.740 -0.007 0.000 0.270 47 N C -2.122 173.361 175.510 -0.046 0.000 1.536 47 N CA -1.241 51.824 53.050 0.024 0.000 0.877 47 N CB 1.372 39.889 38.487 0.050 0.000 1.190 47 N HN -0.082 nan 8.380 nan 0.000 0.492 48 P HA -0.115 nan 4.420 nan 0.000 0.218 48 P C -0.393 176.627 177.300 -0.467 0.000 1.149 48 P CA 1.087 63.952 63.100 -0.391 0.000 0.817 48 P CB 0.210 31.474 31.700 -0.727 0.000 0.785 49 F N 0.226 120.228 119.950 0.086 0.000 2.458 49 F HA 0.362 4.884 4.527 -0.007 0.000 0.330 49 F C 1.520 177.348 175.800 0.047 0.000 1.082 49 F CA -1.168 56.856 58.000 0.039 0.000 0.995 49 F CB 0.692 39.627 39.000 -0.109 0.000 1.170 49 F HN -0.213 nan 8.300 nan 0.000 0.478 50 S N 1.614 117.464 115.700 0.249 0.000 2.634 50 S HA 0.133 4.598 4.470 -0.007 0.000 0.261 50 S C 0.840 175.503 174.600 0.105 0.000 1.271 50 S CA -0.526 57.772 58.200 0.162 0.000 0.985 50 S CB 0.428 63.738 63.200 0.184 0.000 0.968 50 S HN 0.648 nan 8.310 nan 0.000 0.568 51 F N 1.534 121.442 119.950 -0.070 0.000 2.065 51 F HA -0.094 4.429 4.527 -0.006 0.000 0.298 51 F C 2.359 178.119 175.800 -0.066 0.000 1.112 51 F CA 2.197 60.128 58.000 -0.116 0.000 1.212 51 F CB -0.641 38.225 39.000 -0.222 0.000 0.975 51 F HN 0.629 nan 8.300 nan 0.000 0.476 52 E N 0.423 120.487 120.200 -0.227 0.000 2.077 52 E HA -0.237 4.109 4.350 -0.007 0.000 0.193 52 E C 2.195 178.607 176.600 -0.314 0.000 0.989 52 E CA 1.659 57.869 56.400 -0.316 0.000 0.800 52 E CB -0.589 29.075 29.700 -0.060 0.000 0.746 52 E HN 0.650 nan 8.360 nan 0.000 0.452 53 Q N 0.095 119.769 119.800 -0.210 0.000 2.079 53 Q HA -0.070 4.265 4.340 -0.007 0.000 0.200 53 Q C 2.279 177.912 176.000 -0.612 0.000 0.974 53 Q CA 1.072 56.649 55.803 -0.377 0.000 0.840 53 Q CB -0.134 28.478 28.738 -0.210 0.000 0.898 53 Q HN 0.150 nan 8.270 nan 0.000 0.430 54 R N 0.590 120.832 120.500 -0.431 0.000 2.115 54 R HA -0.056 4.280 4.340 -0.007 0.000 0.226 54 R C 2.226 178.231 176.300 -0.492 0.000 1.100 54 R CA 0.906 56.760 56.100 -0.409 0.000 0.980 54 R CB -0.067 30.146 30.300 -0.145 0.000 0.875 54 R HN 0.109 nan 8.270 nan 0.000 0.445 55 K N 1.064 121.125 120.400 -0.565 0.000 2.001 55 K HA -0.216 4.100 4.320 -0.007 0.000 0.208 55 K C 2.195 178.502 176.600 -0.488 0.000 1.048 55 K CA 1.454 57.387 56.287 -0.591 0.000 0.932 55 K CB 0.018 32.019 32.500 -0.832 0.000 0.715 55 K HN 0.122 nan 8.250 nan 0.000 0.437 56 Q N 0.576 120.109 119.800 -0.445 0.000 1.985 56 Q HA -0.242 4.093 4.340 -0.007 0.000 0.207 56 Q C 2.168 177.925 176.000 -0.405 0.000 0.996 56 Q CA 2.213 57.801 55.803 -0.359 0.000 0.851 56 Q CB -0.172 28.391 28.738 -0.291 0.000 0.921 56 Q HN 0.372 nan 8.270 nan 0.000 0.418 57 M N 0.045 119.329 119.600 -0.527 0.000 2.103 57 M HA -0.273 4.203 4.480 -0.007 0.000 0.255 57 M C 2.196 178.163 176.300 -0.555 0.000 1.074 57 M CA 1.711 56.699 55.300 -0.520 0.000 1.090 57 M CB -0.341 31.874 32.600 -0.642 0.000 1.325 57 M HN 0.325 nan 8.290 nan 0.000 0.403 58 I N -0.521 119.606 120.570 -0.739 0.000 2.202 58 I HA -0.278 3.888 4.170 -0.007 0.000 0.242 58 I C 2.241 177.928 176.117 -0.717 0.000 1.091 58 I CA 1.441 62.077 61.300 -1.107 0.000 1.368 58 I CB -0.448 36.891 38.000 -1.103 0.000 1.058 58 I HN 0.322 nan 8.210 nan 0.000 0.410 59 E N 0.589 120.502 120.200 -0.479 0.000 2.038 59 E HA -0.240 4.105 4.350 -0.007 0.000 0.195 59 E C 2.267 178.724 176.600 -0.238 0.000 1.000 59 E CA 1.938 58.150 56.400 -0.315 0.000 0.803 59 E CB -0.171 29.378 29.700 -0.251 0.000 0.750 59 E HN 0.502 nan 8.360 nan 0.000 0.448 60 S N 0.673 116.240 115.700 -0.221 0.000 2.447 60 S HA -0.145 4.321 4.470 -0.007 0.000 0.233 60 S C 1.488 176.022 174.600 -0.109 0.000 1.006 60 S CA 1.090 59.207 58.200 -0.137 0.000 0.957 60 S CB -0.002 63.134 63.200 -0.107 0.000 0.773 60 S HN 0.120 nan 8.310 nan 0.000 0.507 61 D N 1.579 121.881 120.400 -0.162 0.000 2.137 61 D HA 0.091 4.726 4.640 -0.007 0.000 0.202 61 D C 2.011 178.294 176.300 -0.028 0.000 0.970 61 D CA 0.878 54.847 54.000 -0.052 0.000 0.837 61 D CB -0.178 40.639 40.800 0.028 0.000 0.981 61 D HN 0.390 nan 8.370 nan 0.000 0.475 62 L N 0.625 121.772 121.223 -0.127 0.000 2.093 62 L HA -0.138 4.198 4.340 -0.007 0.000 0.208 62 L C 2.405 179.240 176.870 -0.058 0.000 1.085 62 L CA 0.818 55.610 54.840 -0.080 0.000 0.755 62 L CB -0.336 41.635 42.059 -0.147 0.000 0.904 62 L HN -0.008 nan 8.230 nan 0.000 0.435 63 Q N 0.343 120.098 119.800 -0.075 0.000 2.561 63 Q HA -0.088 4.247 4.340 -0.007 0.000 0.217 63 Q C 0.075 176.059 176.000 -0.026 0.000 0.980 63 Q CA 0.359 56.130 55.803 -0.054 0.000 0.927 63 Q CB 0.258 28.958 28.738 -0.063 0.000 0.980 63 Q HN 0.400 nan 8.270 nan 0.000 0.525 64 V N -2.970 116.937 119.914 -0.010 0.000 2.325 64 V HA 0.754 4.870 4.120 -0.007 0.000 0.280 64 V C -0.413 175.696 176.094 0.025 0.000 1.016 64 V CA -0.457 61.849 62.300 0.010 0.000 0.818 64 V CB 0.497 32.332 31.823 0.020 0.000 1.019 64 V HN 0.109 nan 8.190 nan 0.000 0.434 65 A N 3.282 126.113 122.820 0.019 0.000 2.108 65 A HA -0.010 4.305 4.320 -0.007 0.000 0.270 65 A C 1.251 178.855 177.584 0.033 0.000 1.390 65 A CA 0.959 53.012 52.037 0.027 0.000 0.729 65 A CB -1.521 17.502 19.000 0.038 0.000 1.185 65 A HN 2.235 nan 8.150 nan 0.000 0.318 66 G N -0.030 108.779 108.800 0.016 0.000 2.632 66 G HA2 0.520 4.475 3.960 -0.007 0.000 0.220 66 G HA3 0.520 4.475 3.960 -0.007 0.000 0.220 66 G C 0.483 175.376 174.900 -0.011 0.000 1.439 66 G CA 0.701 45.800 45.100 -0.000 0.000 0.934 66 G HN 1.119 nan 8.290 nan 0.000 0.536 67 I N -0.207 120.348 120.570 -0.025 0.000 2.722 67 I HA 0.180 4.345 4.170 -0.007 0.000 0.292 67 I C -1.593 174.498 176.117 -0.043 0.000 1.267 67 I CA -0.817 60.465 61.300 -0.031 0.000 1.036 67 I CB 2.765 40.744 38.000 -0.034 0.000 1.281 67 I HN 0.136 nan 8.210 nan 0.000 0.423 68 D N 4.845 125.220 120.400 -0.042 0.000 2.520 68 D HA -0.023 4.612 4.640 -0.007 0.000 0.243 68 D C 0.519 176.783 176.300 -0.061 0.000 1.160 68 D CA 0.410 54.383 54.000 -0.046 0.000 0.877 68 D CB 1.132 41.907 40.800 -0.040 0.000 1.150 68 D HN 0.314 nan 8.370 nan 0.000 0.494 69 L N 3.649 124.834 121.223 -0.063 0.000 2.558 69 L HA 0.065 4.400 4.340 -0.007 0.000 0.225 69 L C 1.324 178.149 176.870 -0.075 0.000 1.128 69 L CA 0.902 55.695 54.840 -0.079 0.000 0.868 69 L CB -0.053 41.959 42.059 -0.079 0.000 1.006 69 L HN 0.368 nan 8.230 nan 0.000 0.454 70 D N -1.993 118.370 120.400 -0.061 0.000 2.317 70 D HA -0.094 4.542 4.640 -0.007 0.000 0.211 70 D C 1.718 177.980 176.300 -0.064 0.000 0.966 70 D CA 1.233 55.199 54.000 -0.055 0.000 0.876 70 D CB 0.260 41.035 40.800 -0.042 0.000 0.927 70 D HN 0.341 nan 8.370 nan 0.000 0.519 71 T N -2.426 112.085 114.554 -0.071 0.000 3.122 71 T HA 0.232 4.578 4.350 -0.007 0.000 0.250 71 T C 0.333 174.971 174.700 -0.103 0.000 1.067 71 T CA -0.306 61.747 62.100 -0.077 0.000 0.966 71 T CB 0.191 69.021 68.868 -0.065 0.000 1.002 71 T HN -0.196 nan 8.240 nan 0.000 0.542 72 V N 1.255 121.099 119.914 -0.116 0.000 2.531 72 V HA 0.709 4.825 4.120 -0.007 0.000 0.301 72 V C -0.853 175.141 176.094 -0.168 0.000 1.034 72 V CA -0.890 61.325 62.300 -0.141 0.000 0.865 72 V CB 1.871 33.611 31.823 -0.138 0.000 0.995 72 V HN 0.250 nan 8.190 nan 0.000 0.424 73 V N 6.786 126.572 119.914 -0.214 0.000 2.735 73 V HA 0.662 4.778 4.120 -0.007 0.000 0.310 73 V C -0.962 175.030 176.094 -0.171 0.000 1.061 73 V CA -0.492 61.657 62.300 -0.252 0.000 0.913 73 V CB 2.233 33.725 31.823 -0.551 0.000 1.005 73 V HN 0.767 nan 8.190 nan 0.000 0.428 74 I N 5.591 126.112 120.570 -0.082 0.000 2.436 74 I HA 0.609 4.774 4.170 -0.007 0.000 0.289 74 I C -0.616 175.606 176.117 0.176 0.000 1.010 74 I CA -0.340 60.972 61.300 0.021 0.000 1.098 74 I CB 1.831 39.810 38.000 -0.034 0.000 1.266 74 I HN 0.495 nan 8.210 nan 0.000 0.434 75 E N 7.228 127.535 120.200 0.177 0.000 2.317 75 E HA 0.493 4.839 4.350 -0.007 0.000 0.270 75 E C -2.690 173.895 176.600 -0.026 0.000 0.885 75 E CA -1.873 54.600 56.400 0.121 0.000 0.760 75 E CB 2.634 32.381 29.700 0.079 0.000 1.227 75 E HN 0.189 nan 8.360 nan 0.000 0.434 76 P HA 0.456 nan 4.420 nan 0.000 0.290 76 P C -0.668 176.513 177.300 -0.198 0.000 1.275 76 P CA -0.571 62.157 63.100 -0.621 0.000 0.841 76 P CB 1.159 32.039 31.700 -1.367 0.000 1.042 77 L N 1.413 122.559 121.223 -0.129 0.000 2.385 77 L HA 0.671 5.006 4.340 -0.007 0.000 0.273 77 L C 0.577 177.469 176.870 0.037 0.000 0.990 77 L CA -1.061 53.811 54.840 0.053 0.000 0.821 77 L CB 1.971 44.115 42.059 0.143 0.000 1.279 77 L HN 0.368 nan 8.230 nan 0.000 0.412 78 A N 1.554 124.461 122.820 0.145 0.000 2.296 78 A HA 0.359 4.675 4.320 -0.007 0.000 0.264 78 A C -0.491 176.968 177.584 -0.209 0.000 1.097 78 A CA -0.442 51.570 52.037 -0.042 0.000 0.811 78 A CB 0.215 19.149 19.000 -0.110 0.000 1.072 78 A HN 0.684 nan 8.150 nan 0.000 0.495 79 D N -0.405 119.730 120.400 -0.441 0.000 2.304 79 D HA 0.404 5.040 4.640 -0.007 0.000 0.250 79 D C -1.292 174.453 176.300 -0.924 0.000 1.107 79 D CA 0.989 54.616 54.000 -0.622 0.000 0.885 79 D CB 0.700 40.931 40.800 -0.948 0.000 1.192 79 D HN 0.432 nan 8.370 nan 0.000 0.436 80 Y N 1.412 121.515 120.300 -0.328 0.000 2.497 80 Y HA 0.167 4.714 4.550 -0.006 0.000 0.333 80 Y C 0.803 176.543 175.900 -0.265 0.000 1.046 80 Y CA -0.573 57.406 58.100 -0.201 0.000 1.160 80 Y CB -0.061 38.448 38.460 0.082 0.000 1.123 80 Y HN 0.362 nan 8.280 nan 0.000 0.638 81 F N -1.173 118.537 119.950 -0.400 0.000 2.333 81 F HA -0.219 4.304 4.527 -0.008 0.000 0.300 81 F C 0.713 176.109 175.800 -0.673 0.000 1.083 81 F CA 1.214 58.718 58.000 -0.827 0.000 1.395 81 F CB -0.011 38.085 39.000 -1.505 0.000 1.056 81 F HN 0.444 nan 8.300 nan 0.000 0.529 82 Y N -1.337 119.088 120.300 0.208 0.000 2.500 82 Y HA 0.249 4.794 4.550 -0.008 0.000 0.246 82 Y C 0.182 176.170 175.900 0.146 0.000 1.146 82 Y CA -0.290 57.923 58.100 0.189 0.000 1.230 82 Y CB 0.266 38.877 38.460 0.252 0.000 1.214 82 Y HN -0.051 nan 8.280 nan 0.000 0.526 83 Q N 1.316 121.261 119.800 0.241 0.000 3.230 83 Q HA 0.094 4.430 4.340 -0.007 0.000 0.303 83 Q C 0.351 176.448 176.000 0.162 0.000 0.884 83 Q CA -0.102 55.810 55.803 0.181 0.000 0.859 83 Q CB 0.738 29.580 28.738 0.172 0.000 1.432 83 Q HN 0.606 nan 8.270 nan 0.000 0.403 84 E N -0.101 120.202 120.200 0.172 0.000 2.204 84 E HA -0.220 4.126 4.350 -0.007 0.000 0.194 84 E C 1.416 178.184 176.600 0.280 0.000 0.989 84 E CA 0.738 57.293 56.400 0.257 0.000 0.824 84 E CB 0.236 30.083 29.700 0.245 0.000 0.756 84 E HN 0.238 nan 8.360 nan 0.000 0.477 85 Q N 1.304 121.186 119.800 0.138 0.000 2.096 85 Q HA -0.115 4.221 4.340 -0.007 0.000 0.204 85 Q C 1.945 177.957 176.000 0.020 0.000 0.982 85 Q CA 1.470 57.313 55.803 0.067 0.000 0.850 85 Q CB -0.128 28.620 28.738 0.016 0.000 0.901 85 Q HN 0.389 nan 8.270 nan 0.000 0.422 86 K N -0.923 119.434 120.400 -0.071 0.000 2.063 86 K HA -0.197 4.119 4.320 -0.007 0.000 0.208 86 K C 1.838 178.253 176.600 -0.308 0.000 1.048 86 K CA 1.371 57.467 56.287 -0.319 0.000 0.928 86 K CB -0.321 31.767 32.500 -0.686 0.000 0.713 86 K HN 0.235 nan 8.250 nan 0.000 0.442 87 W N 2.201 123.365 121.300 -0.226 0.000 2.379 87 W HA -0.194 4.461 4.660 -0.009 0.000 0.307 87 W C 2.021 178.657 176.519 0.195 0.000 1.200 87 W CA 1.440 58.850 57.345 0.109 0.000 1.297 87 W CB -0.172 29.474 29.460 0.311 0.000 1.140 87 W HN 0.078 nan 8.180 nan 0.000 0.507 88 Q N 0.048 120.027 119.800 0.299 0.000 2.045 88 Q HA -0.277 4.059 4.340 -0.007 0.000 0.206 88 Q C 1.781 177.829 176.000 0.079 0.000 0.991 88 Q CA 2.225 58.149 55.803 0.202 0.000 0.851 88 Q CB -0.590 28.226 28.738 0.130 0.000 0.911 88 Q HN 0.208 nan 8.270 nan 0.000 0.418 89 D N 0.047 120.452 120.400 0.008 0.000 2.158 89 D HA -0.199 4.437 4.640 -0.007 0.000 0.197 89 D C 1.623 177.895 176.300 -0.047 0.000 0.995 89 D CA 1.298 55.282 54.000 -0.027 0.000 0.846 89 D CB -0.126 40.638 40.800 -0.060 0.000 0.941 89 D HN 0.383 nan 8.370 nan 0.000 0.456 90 E N -0.316 119.828 120.200 -0.093 0.000 2.076 90 E HA -0.105 4.240 4.350 -0.007 0.000 0.190 90 E C 2.024 178.555 176.600 -0.116 0.000 0.979 90 E CA 0.124 56.478 56.400 -0.076 0.000 0.807 90 E CB -0.069 29.627 29.700 -0.008 0.000 0.761 90 E HN 0.064 nan 8.360 nan 0.000 0.454 91 L N 1.578 122.642 121.223 -0.265 0.000 2.012 91 L HA -0.164 4.172 4.340 -0.007 0.000 0.210 91 L C 2.256 179.081 176.870 -0.077 0.000 1.073 91 L CA 1.836 56.502 54.840 -0.290 0.000 0.748 91 L CB -0.445 41.259 42.059 -0.592 0.000 0.891 91 L HN 0.037 nan 8.230 nan 0.000 0.431 92 R N -0.441 120.072 120.500 0.021 0.000 2.091 92 R HA -0.224 4.112 4.340 -0.007 0.000 0.238 92 R C 2.364 178.746 176.300 0.137 0.000 1.136 92 R CA 1.829 58.027 56.100 0.164 0.000 0.959 92 R CB -0.431 29.939 30.300 0.117 0.000 0.856 92 R HN 0.397 nan 8.270 nan 0.000 0.437 93 K N 0.774 121.209 120.400 0.059 0.000 2.020 93 K HA -0.190 4.125 4.320 -0.007 0.000 0.212 93 K C 1.674 178.318 176.600 0.073 0.000 1.050 93 K CA 1.920 58.246 56.287 0.065 0.000 0.929 93 K CB -0.048 32.464 32.500 0.021 0.000 0.714 93 K HN 0.067 nan 8.250 nan 0.000 0.443 94 N N 0.206 118.926 118.700 0.033 0.000 2.205 94 N HA -0.140 4.595 4.740 -0.007 0.000 0.186 94 N C 1.666 177.220 175.510 0.073 0.000 1.015 94 N CA 1.276 54.348 53.050 0.037 0.000 0.862 94 N CB -0.184 38.301 38.487 -0.003 0.000 0.986 94 N HN 0.067 nan 8.380 nan 0.000 0.429 95 V N -0.286 119.657 119.914 0.049 0.000 2.426 95 V HA -0.127 3.989 4.120 -0.007 0.000 0.242 95 V C 1.855 177.994 176.094 0.075 0.000 1.036 95 V CA 0.769 63.069 62.300 -0.000 0.000 1.044 95 V CB -0.661 31.051 31.823 -0.185 0.000 0.688 95 V HN 0.189 nan 8.190 nan 0.000 0.462 96 Y N 1.497 121.812 120.300 0.025 0.000 2.256 96 Y HA -0.272 4.274 4.550 -0.006 0.000 0.288 96 Y C 2.555 178.430 175.900 -0.042 0.000 1.155 96 Y CA 2.068 60.180 58.100 0.020 0.000 1.203 96 Y CB -0.200 38.282 38.460 0.036 0.000 0.980 96 Y HN 0.147 nan 8.280 nan 0.000 0.530 97 K N -1.105 119.257 120.400 -0.063 0.000 2.160 97 K HA -0.217 4.099 4.320 -0.007 0.000 0.206 97 K C 0.777 177.091 176.600 -0.477 0.000 1.047 97 K CA 1.775 57.892 56.287 -0.283 0.000 0.930 97 K CB -0.201 32.107 32.500 -0.320 0.000 0.720 97 K HN 0.487 nan 8.250 nan 0.000 0.450 98 H N -2.367 116.633 119.070 -0.116 0.000 2.923 98 H HA 0.315 4.866 4.556 -0.007 0.000 0.268 98 H C -0.662 174.585 175.328 -0.136 0.000 1.148 98 H CA 0.417 56.395 56.048 -0.117 0.000 1.146 98 H CB 1.456 31.158 29.762 -0.100 0.000 1.607 98 H HN 0.133 nan 8.280 nan 0.000 0.566 99 A N 1.546 124.308 122.820 -0.096 0.000 3.330 99 A HA 0.223 4.539 4.320 -0.007 0.000 0.256 99 A C 0.135 177.621 177.584 -0.163 0.000 1.185 99 A CA -0.690 51.291 52.037 -0.093 0.000 0.940 99 A CB -0.097 18.864 19.000 -0.065 0.000 1.397 99 A HN 0.296 nan 8.150 nan 0.000 0.678 100 K N -0.339 119.901 120.400 -0.266 0.000 2.792 100 K HA 0.351 4.666 4.320 -0.007 0.000 0.207 100 K C -0.391 176.119 176.600 -0.150 0.000 1.103 100 K CA -0.445 55.626 56.287 -0.360 0.000 1.048 100 K CB 0.314 32.285 32.500 -0.882 0.000 0.777 100 K HN 0.188 nan 8.250 nan 0.000 0.468 101 N N 3.239 121.895 118.700 -0.074 0.000 2.723 101 N HA 0.005 4.740 4.740 -0.007 0.000 0.290 101 N C -0.982 174.529 175.510 0.001 0.000 1.882 101 N CA -0.299 52.732 53.050 -0.031 0.000 0.851 101 N CB 0.814 39.279 38.487 -0.037 0.000 1.234 101 N HN 0.415 nan 8.380 nan 0.000 0.491 102 N N 0.292 119.008 118.700 0.027 0.000 2.770 102 N HA -0.242 4.494 4.740 -0.007 0.000 0.283 102 N C -1.028 174.506 175.510 0.041 0.000 1.009 102 N CA 0.806 53.885 53.050 0.049 0.000 0.828 102 N CB -1.618 36.900 38.487 0.052 0.000 0.939 102 N HN 0.336 nan 8.380 nan 0.000 0.580 103 N N 0.001 118.723 118.700 0.036 0.000 2.530 103 N HA 0.168 4.903 4.740 -0.007 0.000 0.277 103 N C -0.213 175.336 175.510 0.064 0.000 1.168 103 N CA -0.475 52.593 53.050 0.030 0.000 0.979 103 N CB 1.148 39.636 38.487 0.000 0.000 1.141 103 N HN 0.426 nan 8.380 nan 0.000 0.459 104 S N 1.212 116.959 115.700 0.078 0.000 2.481 104 S HA 0.372 4.838 4.470 -0.007 0.000 0.276 104 S C -0.439 174.264 174.600 0.170 0.000 1.247 104 S CA -0.568 57.724 58.200 0.153 0.000 1.053 104 S CB -0.490 62.792 63.200 0.137 0.000 0.925 104 S HN 0.364 nan 8.310 nan 0.000 0.491 105 I N 4.096 124.753 120.570 0.146 0.000 2.436 105 I HA 0.633 4.798 4.170 -0.007 0.000 0.289 105 I C -0.109 175.902 176.117 -0.177 0.000 1.010 105 I CA -0.632 60.601 61.300 -0.112 0.000 1.098 105 I CB 1.885 39.652 38.000 -0.389 0.000 1.266 105 I HN 0.693 nan 8.210 nan 0.000 0.434 106 A N 6.998 129.543 122.820 -0.459 0.000 2.393 106 A HA 0.805 5.120 4.320 -0.007 0.000 0.306 106 A C -0.740 176.651 177.584 -0.322 0.000 1.050 106 A CA -0.521 51.224 52.037 -0.487 0.000 0.724 106 A CB 0.950 19.250 19.000 -1.167 0.000 1.248 106 A HN 0.666 nan 8.150 nan 0.000 0.424 107 I N 2.383 122.905 120.570 -0.079 0.000 2.337 107 I HA 0.289 4.454 4.170 -0.007 0.000 0.291 107 I C 0.198 176.240 176.117 -0.125 0.000 1.046 107 I CA -0.442 60.859 61.300 0.002 0.000 1.324 107 I CB 1.430 39.623 38.000 0.320 0.000 1.409 107 I HN 0.381 nan 8.210 nan 0.000 0.494 108 V N 7.173 127.031 119.914 -0.093 0.000 2.364 108 V HA 0.904 5.020 4.120 -0.007 0.000 0.272 108 V C 0.188 176.332 176.094 0.084 0.000 1.036 108 V CA 0.335 62.564 62.300 -0.118 0.000 0.880 108 V CB 0.505 32.286 31.823 -0.070 0.000 0.991 108 V HN 0.894 nan 8.190 nan 0.000 0.460 115 S N 1.014 116.655 115.700 -0.099 0.000 2.423 115 S HA -0.057 4.408 4.470 -0.007 0.000 0.231 115 S C 1.647 176.063 174.600 -0.308 0.000 1.014 115 S CA 1.312 59.439 58.200 -0.122 0.000 0.965 115 S CB -0.478 62.723 63.200 0.003 0.000 0.785 115 S HN 0.524 nan 8.310 nan 0.000 0.495 116 S N 0.378 115.967 115.700 -0.184 0.000 2.406 116 S HA 0.108 4.573 4.470 -0.007 0.000 0.224 116 S C 1.448 176.000 174.600 -0.079 0.000 1.030 116 S CA 0.564 58.685 58.200 -0.132 0.000 0.958 116 S CB -0.583 62.573 63.200 -0.073 0.000 0.811 116 S HN 0.630 nan 8.310 nan 0.000 0.489 117 Y N 1.707 121.876 120.300 -0.218 0.000 2.165 117 Y HA -0.242 4.303 4.550 -0.008 0.000 0.286 117 Y C 1.800 177.711 175.900 0.019 0.000 1.155 117 Y CA 1.433 59.436 58.100 -0.162 0.000 1.164 117 Y CB -0.654 37.655 38.460 -0.251 0.000 0.978 117 Y HN 0.374 nan 8.280 nan 0.000 0.513 118 Y N -1.009 119.361 120.300 0.116 0.000 2.242 118 Y HA -0.210 4.335 4.550 -0.008 0.000 0.291 118 Y C 2.475 178.440 175.900 0.107 0.000 1.137 118 Y CA 0.755 58.996 58.100 0.235 0.000 1.181 118 Y CB -0.234 38.477 38.460 0.420 0.000 0.989 118 Y HN 0.092 nan 8.280 nan 0.000 0.527 119 I N -0.003 120.600 120.570 0.054 0.000 2.252 119 I HA -0.277 3.888 4.170 -0.007 0.000 0.245 119 I C 2.344 178.431 176.117 -0.050 0.000 1.102 119 I CA 1.350 62.638 61.300 -0.019 0.000 1.385 119 I CB -0.279 37.634 38.000 -0.145 0.000 1.064 119 I HN 0.168 nan 8.210 nan 0.000 0.414 120 R N 0.114 120.545 120.500 -0.115 0.000 2.062 120 R HA -0.066 4.270 4.340 -0.007 0.000 0.229 120 R C 2.470 178.599 176.300 -0.285 0.000 1.128 120 R CA 1.614 57.617 56.100 -0.162 0.000 0.960 120 R CB -0.266 29.949 30.300 -0.141 0.000 0.855 120 R HN 0.214 nan 8.270 nan 0.000 0.432 121 S N -0.013 115.400 115.700 -0.479 0.000 2.402 121 S HA -0.013 4.452 4.470 -0.007 0.000 0.229 121 S C 0.310 174.278 174.600 -1.054 0.000 1.021 121 S CA 0.954 58.626 58.200 -0.881 0.000 0.974 121 S CB 0.112 62.522 63.200 -1.316 0.000 0.800 121 S HN 0.163 nan 8.310 nan 0.000 0.484 122 F N 0.465 120.296 119.950 -0.199 0.000 2.523 122 F HA 0.380 4.903 4.527 -0.006 0.000 0.322 122 F C -2.247 173.404 175.800 -0.247 0.000 1.361 122 F CA -2.112 55.670 58.000 -0.363 0.000 1.151 122 F CB 0.983 39.673 39.000 -0.516 0.000 1.391 122 F HN -0.040 nan 8.300 nan 0.000 0.566 123 P HA -0.198 nan 4.420 nan 0.000 0.217 123 P C 1.185 178.475 177.300 -0.017 0.000 1.148 123 P CA 1.494 64.574 63.100 -0.033 0.000 0.828 123 P CB 0.285 31.947 31.700 -0.063 0.000 0.783 124 E N -1.910 118.209 120.200 -0.136 0.000 2.219 124 E HA -0.157 4.188 4.350 -0.007 0.000 0.198 124 E C 0.372 177.057 176.600 0.142 0.000 0.998 124 E CA 0.916 57.259 56.400 -0.096 0.000 0.818 124 E CB -0.384 29.148 29.700 -0.279 0.000 0.741 124 E HN 0.379 nan 8.360 nan 0.000 0.477 125 W N 0.888 122.267 121.300 0.133 0.000 2.639 125 W HA 0.389 5.046 4.660 -0.005 0.000 0.347 125 W C -0.048 176.547 176.519 0.127 0.000 1.067 125 W CA -1.338 56.069 57.345 0.103 0.000 1.218 125 W CB 0.393 29.885 29.460 0.053 0.000 1.393 125 W HN -0.219 nan 8.180 nan 0.000 0.557 126 D N 0.512 121.107 120.400 0.326 0.000 2.304 126 D HA 0.075 4.711 4.640 -0.007 0.000 0.247 126 D C -1.039 175.396 176.300 0.225 0.000 1.089 126 D CA -0.152 53.997 54.000 0.249 0.000 0.910 126 D CB 1.183 42.131 40.800 0.247 0.000 1.199 126 D HN 0.249 nan 8.370 nan 0.000 0.426 127 Y N 2.026 122.404 120.300 0.130 0.000 2.417 127 Y HA 0.354 4.900 4.550 -0.007 0.000 0.336 127 Y C -0.262 175.695 175.900 0.095 0.000 0.961 127 Y CA -0.636 57.540 58.100 0.126 0.000 1.215 127 Y CB 0.243 38.804 38.460 0.169 0.000 1.120 127 Y HN 0.240 nan 8.280 nan 0.000 0.499 128 I N 6.379 126.720 120.570 -0.381 0.000 2.347 128 I HA 0.227 4.393 4.170 -0.007 0.000 0.294 128 I C 0.981 176.780 176.117 -0.530 0.000 1.090 128 I CA -0.061 61.055 61.300 -0.307 0.000 1.314 128 I CB 0.365 38.235 38.000 -0.216 0.000 1.423 128 I HN 0.803 nan 8.210 nan 0.000 0.503 129 G N 5.682 114.330 108.800 -0.253 0.000 2.415 129 G HA2 0.499 4.455 3.960 -0.007 0.000 0.269 129 G HA3 0.499 4.455 3.960 -0.007 0.000 0.269 129 G C -0.613 174.275 174.900 -0.020 0.000 1.209 129 G CA -0.223 44.832 45.100 -0.074 0.000 0.835 129 G HN 0.379 nan 8.290 nan 0.000 0.534 130 V N 3.471 123.403 119.914 0.029 0.000 2.447 130 V HA 0.218 4.334 4.120 -0.007 0.000 0.292 130 V C -1.115 175.005 176.094 0.043 0.000 1.021 130 V CA -1.043 61.270 62.300 0.021 0.000 0.850 130 V CB 1.521 33.350 31.823 0.011 0.000 1.005 130 V HN 0.925 nan 8.190 nan 0.000 0.426 131 D N 3.862 124.267 120.400 0.009 0.000 2.264 131 D HA 0.332 4.967 4.640 -0.007 0.000 0.250 131 D C 0.178 176.413 176.300 -0.107 0.000 1.113 131 D CA -0.452 53.542 54.000 -0.011 0.000 0.871 131 D CB 0.891 41.691 40.800 0.001 0.000 1.167 131 D HN 0.340 nan 8.370 nan 0.000 0.447 132 N N 1.571 120.210 118.700 -0.103 0.000 2.592 132 N HA 0.225 4.961 4.740 -0.007 0.000 0.290 132 N C 0.120 175.419 175.510 -0.353 0.000 1.364 132 N CA -0.240 52.669 53.050 -0.236 0.000 0.878 132 N CB -0.226 38.248 38.487 -0.022 0.000 1.104 132 N HN 0.478 nan 8.380 nan 0.000 0.485 133 Y N 0.228 120.598 120.300 0.117 0.000 3.052 133 Y HA 0.204 4.750 4.550 -0.007 0.000 0.361 133 Y C 0.826 176.732 175.900 0.011 0.000 1.255 133 Y CA -1.069 57.073 58.100 0.070 0.000 1.111 133 Y CB -0.068 38.451 38.460 0.099 0.000 1.361 133 Y HN 0.167 nan 8.280 nan 0.000 0.810 134 K N 2.121 122.606 120.400 0.142 0.000 2.489 134 K HA -0.064 4.252 4.320 -0.007 0.000 0.278 134 K C -0.894 175.630 176.600 -0.126 0.000 1.000 134 K CA 0.120 56.379 56.287 -0.047 0.000 1.012 134 K CB -0.135 32.275 32.500 -0.151 0.000 0.903 134 K HN 0.505 nan 8.250 nan 0.000 0.485 135 N N 3.314 121.965 118.700 -0.082 0.000 2.399 135 N HA -0.012 4.723 4.740 -0.007 0.000 0.284 135 N C -0.705 174.740 175.510 -0.109 0.000 1.283 135 N CA 0.254 53.284 53.050 -0.032 0.000 0.972 135 N CB -0.355 38.142 38.487 0.015 0.000 1.328 135 N HN 0.367 nan 8.380 nan 0.000 0.486 136 F N 1.710 121.550 119.950 -0.183 0.000 2.504 136 F HA -0.032 4.490 4.527 -0.007 0.000 0.365 136 F C 1.421 177.237 175.800 0.026 0.000 1.140 136 F CA 0.037 57.832 58.000 -0.342 0.000 1.077 136 F CB -0.097 38.414 39.000 -0.815 0.000 1.106 136 F HN 0.264 nan 8.300 nan 0.000 0.578 137 N N 3.097 122.015 118.700 0.364 0.000 2.439 137 N HA 0.271 5.007 4.740 -0.007 0.000 0.249 137 N C 0.608 176.347 175.510 0.382 0.000 1.003 137 N CA 0.066 53.307 53.050 0.319 0.000 0.942 137 N CB 1.564 40.178 38.487 0.213 0.000 1.115 137 N HN 0.599 nan 8.380 nan 0.000 0.505 138 A N 3.252 126.259 122.820 0.313 0.000 1.969 138 A HA -0.081 4.235 4.320 -0.007 0.000 0.218 138 A C 1.896 179.603 177.584 0.206 0.000 1.169 138 A CA 1.546 53.739 52.037 0.261 0.000 0.635 138 A CB -0.482 18.647 19.000 0.215 0.000 0.810 138 A HN 0.705 nan 8.150 nan 0.000 0.445 139 T N 0.068 114.726 114.554 0.174 0.000 2.674 139 T HA -0.155 4.191 4.350 -0.007 0.000 0.265 139 T C 1.776 176.557 174.700 0.135 0.000 1.039 139 T CA 1.634 63.823 62.100 0.147 0.000 1.150 139 T CB -0.293 68.647 68.868 0.120 0.000 0.864 139 T HN 0.628 nan 8.240 nan 0.000 0.427 140 E N 0.116 120.395 120.200 0.132 0.000 2.085 140 E HA -0.143 4.202 4.350 -0.007 0.000 0.194 140 E C 1.897 178.513 176.600 0.026 0.000 0.994 140 E CA 1.112 57.568 56.400 0.093 0.000 0.801 140 E CB -0.308 29.467 29.700 0.125 0.000 0.743 140 E HN 0.490 nan 8.360 nan 0.000 0.453 141 F N 1.619 121.470 119.950 -0.165 0.000 2.069 141 F HA -0.217 4.306 4.527 -0.007 0.000 0.298 141 F C 2.392 178.087 175.800 -0.175 0.000 1.113 141 F CA 1.613 59.397 58.000 -0.361 0.000 1.214 141 F CB 0.074 38.706 39.000 -0.614 0.000 0.978 141 F HN -0.183 nan 8.300 nan 0.000 0.474 142 R N -0.359 120.255 120.500 0.189 0.000 2.092 142 R HA -0.147 4.189 4.340 -0.007 0.000 0.231 142 R C 2.221 178.414 176.300 -0.178 0.000 1.119 142 R CA 1.286 57.396 56.100 0.017 0.000 0.970 142 R CB -0.382 29.965 30.300 0.079 0.000 0.864 142 R HN 0.357 nan 8.270 nan 0.000 0.440 143 Q N 0.672 120.477 119.800 0.008 0.000 2.119 143 Q HA -0.098 4.237 4.340 -0.007 0.000 0.201 143 Q C 1.792 177.802 176.000 0.018 0.000 0.972 143 Q CA 1.348 57.199 55.803 0.079 0.000 0.847 143 Q CB -0.008 28.788 28.738 0.097 0.000 0.903 143 Q HN 0.293 nan 8.270 nan 0.000 0.433 144 K N -0.339 120.024 120.400 -0.063 0.000 2.097 144 K HA -0.100 4.216 4.320 -0.007 0.000 0.205 144 K C 1.916 178.474 176.600 -0.069 0.000 1.050 144 K CA 0.752 56.986 56.287 -0.088 0.000 0.938 144 K CB -0.194 32.206 32.500 -0.166 0.000 0.718 144 K HN 0.052 nan 8.250 nan 0.000 0.442 145 F N 0.775 120.528 119.950 -0.328 0.000 2.171 145 F HA -0.209 4.314 4.527 -0.007 0.000 0.300 145 F C 1.446 177.268 175.800 0.037 0.000 1.090 145 F CA 1.453 59.321 58.000 -0.221 0.000 1.293 145 F CB -0.301 38.533 39.000 -0.277 0.000 1.013 145 F HN 0.052 nan 8.300 nan 0.000 0.486 146 Y N -1.030 119.302 120.300 0.053 0.000 2.583 146 Y HA -0.045 4.500 4.550 -0.007 0.000 0.293 146 Y C 1.505 177.360 175.900 -0.075 0.000 1.157 146 Y CA 0.468 58.494 58.100 -0.122 0.000 1.315 146 Y CB -0.554 37.845 38.460 -0.103 0.000 1.021 146 Y HN 0.069 nan 8.280 nan 0.000 0.536 147 N N -0.771 117.979 118.700 0.083 0.000 2.236 147 N HA 0.157 4.893 4.740 -0.007 0.000 0.196 147 N C 1.070 176.607 175.510 0.046 0.000 1.114 147 N CA 0.626 53.709 53.050 0.055 0.000 0.859 147 N CB 0.733 39.241 38.487 0.035 0.000 0.982 147 N HN 0.299 nan 8.380 nan 0.000 0.493 148 G N 0.482 109.310 108.800 0.048 0.000 2.141 148 G HA2 -0.227 3.729 3.960 -0.007 0.000 0.231 148 G HA3 -0.227 3.729 3.960 -0.007 0.000 0.231 148 G C -0.202 174.704 174.900 0.010 0.000 0.984 148 G CA -0.275 44.836 45.100 0.019 0.000 0.660 148 G HN 0.215 nan 8.290 nan 0.000 0.525 149 I N 1.298 121.873 120.570 0.008 0.000 2.411 149 I HA 0.447 4.613 4.170 -0.007 0.000 0.284 149 I C 0.437 176.518 176.117 -0.059 0.000 1.012 149 I CA -0.978 60.315 61.300 -0.012 0.000 1.119 149 I CB 1.500 39.477 38.000 -0.038 0.000 1.261 149 I HN 0.006 nan 8.210 nan 0.000 0.448 150 I N 5.062 125.618 120.570 -0.023 0.000 2.416 150 I HA 0.141 4.307 4.170 -0.007 0.000 0.288 150 I C 0.297 176.283 176.117 -0.219 0.000 1.051 150 I CA 0.063 61.252 61.300 -0.185 0.000 1.375 150 I CB 0.843 38.763 38.000 -0.133 0.000 1.407 150 I HN 0.513 nan 8.210 nan 0.000 0.516 151 S N 6.362 121.846 115.700 -0.359 0.000 2.485 151 S HA 0.077 4.543 4.470 -0.007 0.000 0.312 151 S C 1.235 175.950 174.600 0.192 0.000 1.102 151 S CA -0.790 57.384 58.200 -0.043 0.000 1.066 151 S CB 0.278 63.450 63.200 -0.048 0.000 1.102 151 S HN 0.656 nan 8.310 nan 0.000 0.519 152 K N 2.785 123.276 120.400 0.152 0.000 2.360 152 K HA -0.173 4.142 4.320 -0.007 0.000 0.201 152 K C 1.720 178.486 176.600 0.276 0.000 1.046 152 K CA 0.920 57.348 56.287 0.236 0.000 0.945 152 K CB -0.053 32.674 32.500 0.378 0.000 0.750 152 K HN 0.575 nan 8.250 nan 0.000 0.464 153 Q N 0.360 120.322 119.800 0.271 0.000 2.369 153 Q HA -0.142 4.194 4.340 -0.007 0.000 0.206 153 Q C 0.999 177.181 176.000 0.304 0.000 0.963 153 Q CA 1.177 57.109 55.803 0.214 0.000 0.894 153 Q CB -0.366 28.430 28.738 0.095 0.000 0.965 153 Q HN 0.594 nan 8.270 nan 0.000 0.475 154 Y N 0.220 120.704 120.300 0.307 0.000 2.448 154 Y HA 0.145 4.691 4.550 -0.007 0.000 0.289 154 Y C 1.238 177.232 175.900 0.156 0.000 1.114 154 Y CA -0.281 58.046 58.100 0.379 0.000 1.235 154 Y CB 0.378 39.076 38.460 0.396 0.000 1.045 154 Y HN 0.038 nan 8.280 nan 0.000 0.554 155 M N -0.460 119.328 119.600 0.313 0.000 2.245 155 M HA -0.083 4.393 4.480 -0.007 0.000 0.344 155 M C 1.185 177.586 176.300 0.168 0.000 1.170 155 M CA 0.087 55.509 55.300 0.203 0.000 1.135 155 M CB 0.391 33.118 32.600 0.211 0.000 1.574 155 M HN 0.333 nan 8.290 nan 0.000 0.452 156 C N 0.796 120.175 119.300 0.132 0.000 2.453 156 C HA -0.060 4.396 4.460 -0.007 0.000 0.277 156 C C 1.967 177.044 174.990 0.145 0.000 1.262 156 C CA 0.693 59.775 59.018 0.107 0.000 1.718 156 C CB -0.366 27.453 27.740 0.132 0.000 2.031 156 C HN 0.930 nan 8.230 nan 0.000 0.480 157 S N 0.204 116.019 115.700 0.193 0.000 2.655 157 S HA 0.210 4.676 4.470 -0.007 0.000 0.265 157 S C 0.488 175.220 174.600 0.221 0.000 1.240 157 S CA -0.147 58.161 58.200 0.180 0.000 0.986 157 S CB 0.379 63.680 63.200 0.168 0.000 0.985 157 S HN 0.616 nan 8.310 nan 0.000 0.562 158 N N -0.367 118.395 118.700 0.104 0.000 2.297 158 N HA 0.173 4.909 4.740 -0.007 0.000 0.208 158 N C -0.815 174.611 175.510 -0.140 0.000 1.176 158 N CA -0.301 52.780 53.050 0.052 0.000 0.882 158 N CB 0.307 38.825 38.487 0.052 0.000 1.134 158 N HN 0.568 nan 8.380 nan 0.000 0.489 159 D N 2.344 122.671 120.400 -0.121 0.000 2.351 159 D HA 0.058 4.693 4.640 -0.007 0.000 0.251 159 D C -1.696 174.405 176.300 -0.331 0.000 1.137 159 D CA -1.599 52.293 54.000 -0.181 0.000 0.879 159 D CB 1.576 42.330 40.800 -0.077 0.000 1.181 159 D HN 0.100 nan 8.370 nan 0.000 0.448 160 P HA -0.003 nan 4.420 nan 0.000 0.245 160 P C 0.406 177.648 177.300 -0.097 0.000 1.212 160 P CA 0.324 63.160 63.100 -0.441 0.000 0.774 160 P CB 0.431 31.930 31.700 -0.334 0.000 0.999 161 K N -0.629 119.731 120.400 -0.068 0.000 2.360 161 K HA 0.260 4.576 4.320 -0.007 0.000 0.196 161 K C 0.767 177.380 176.600 0.021 0.000 1.049 161 K CA 0.034 56.318 56.287 -0.006 0.000 1.049 161 K CB 0.728 33.219 32.500 -0.015 0.000 0.881 161 K HN 0.279 nan 8.250 nan 0.000 0.542 162 L N 0.942 122.178 121.223 0.021 0.000 2.287 162 L HA 0.386 4.721 4.340 -0.007 0.000 0.287 162 L C 0.831 177.760 176.870 0.098 0.000 1.022 162 L CA -0.202 54.665 54.840 0.045 0.000 0.814 162 L CB 1.434 43.509 42.059 0.027 0.000 1.217 162 L HN 0.375 nan 8.230 nan 0.000 0.420 163 G N 2.262 111.108 108.800 0.077 0.000 2.488 163 G HA2 -0.301 3.655 3.960 -0.007 0.000 0.237 163 G HA3 -0.301 3.655 3.960 -0.007 0.000 0.237 163 G C 0.600 175.555 174.900 0.091 0.000 1.209 163 G CA 0.115 45.256 45.100 0.068 0.000 0.929 163 G HN 0.486 nan 8.290 nan 0.000 0.578 164 T N -0.069 114.531 114.554 0.077 0.000 2.788 164 T HA -0.092 4.254 4.350 -0.007 0.000 0.268 164 T C 1.870 176.670 174.700 0.166 0.000 1.044 164 T CA 2.337 64.466 62.100 0.049 0.000 1.139 164 T CB -0.312 68.552 68.868 -0.006 0.000 0.867 164 T HN 0.419 nan 8.240 nan 0.000 0.454 165 Y N 2.018 122.375 120.300 0.094 0.000 2.128 165 Y HA -0.223 4.323 4.550 -0.007 0.000 0.284 165 Y C 2.768 178.735 175.900 0.111 0.000 1.154 165 Y CA 1.430 59.598 58.100 0.114 0.000 1.149 165 Y CB -0.108 38.414 38.460 0.104 0.000 0.976 165 Y HN 0.228 nan 8.280 nan 0.000 0.505 166 N N -0.292 118.608 118.700 0.333 0.000 2.120 166 N HA -0.251 4.485 4.740 -0.007 0.000 0.188 166 N C 2.004 177.629 175.510 0.191 0.000 1.024 166 N CA 1.329 54.507 53.050 0.213 0.000 0.852 166 N CB -0.447 38.121 38.487 0.135 0.000 1.003 166 N HN 0.413 nan 8.380 nan 0.000 0.424 167 F N 1.442 121.428 119.950 0.060 0.000 2.075 167 F HA -0.163 4.360 4.527 -0.007 0.000 0.297 167 F C 2.083 177.931 175.800 0.080 0.000 1.113 167 F CA 0.914 58.925 58.000 0.019 0.000 1.218 167 F CB -0.351 38.580 39.000 -0.116 0.000 0.984 167 F HN -0.014 nan 8.300 nan 0.000 0.472 168 L N 0.528 121.865 121.223 0.190 0.000 2.012 168 L HA -0.218 4.117 4.340 -0.007 0.000 0.210 168 L C 2.543 179.592 176.870 0.300 0.000 1.073 168 L CA 2.247 57.196 54.840 0.182 0.000 0.748 168 L CB -1.771 40.304 42.059 0.027 0.000 0.891 168 L HN 0.196 nan 8.230 nan 0.000 0.431 169 T N -0.730 113.969 114.554 0.242 0.000 2.665 169 T HA -0.203 4.142 4.350 -0.007 0.000 0.268 169 T C 1.973 176.724 174.700 0.085 0.000 1.035 169 T CA 1.258 63.475 62.100 0.194 0.000 1.151 169 T CB -0.050 68.948 68.868 0.217 0.000 0.862 169 T HN 0.181 nan 8.240 nan 0.000 0.438 170 K N 0.311 120.736 120.400 0.041 0.000 2.103 170 K HA 0.064 4.379 4.320 -0.007 0.000 0.204 170 K C 1.989 178.558 176.600 -0.052 0.000 1.052 170 K CA 0.666 56.938 56.287 -0.025 0.000 0.945 170 K CB -0.624 31.849 32.500 -0.045 0.000 0.722 170 K HN 0.346 nan 8.250 nan 0.000 0.443 171 F N 2.032 121.849 119.950 -0.222 0.000 2.154 171 F HA -0.174 4.349 4.527 -0.007 0.000 0.301 171 F C 2.094 177.841 175.800 -0.088 0.000 1.087 171 F CA 1.402 59.324 58.000 -0.130 0.000 1.274 171 F CB -0.204 38.787 39.000 -0.015 0.000 1.009 171 F HN -0.062 nan 8.300 nan 0.000 0.485 172 M N -0.306 119.183 119.600 -0.186 0.000 2.530 172 M HA -0.196 4.279 4.480 -0.007 0.000 0.261 172 M C 0.763 176.746 176.300 -0.528 0.000 1.067 172 M CA 1.230 56.016 55.300 -0.858 0.000 1.071 172 M CB -0.416 31.741 32.600 -0.739 0.000 1.405 172 M HN 0.063 nan 8.290 nan 0.000 0.478 173 D N -0.575 119.667 120.400 -0.262 0.000 2.360 173 D HA 0.026 4.662 4.640 -0.007 0.000 0.210 173 D C 0.968 177.194 176.300 -0.123 0.000 1.047 173 D CA 0.422 54.333 54.000 -0.148 0.000 0.854 173 D CB 0.072 40.816 40.800 -0.094 0.000 0.936 173 D HN 0.178 nan 8.370 nan 0.000 0.514 174 T N 0.269 114.704 114.554 -0.199 0.000 2.899 174 T HA -0.003 4.342 4.350 -0.007 0.000 0.295 174 T C 1.241 175.871 174.700 -0.118 0.000 1.033 174 T CA -0.222 61.764 62.100 -0.191 0.000 1.084 174 T CB 1.725 70.380 68.868 -0.355 0.000 0.979 174 T HN -0.248 nan 8.240 nan 0.000 0.532 175 Q N 2.533 122.288 119.800 -0.074 0.000 2.112 175 Q HA -0.094 4.241 4.340 -0.007 0.000 0.206 175 Q C 1.968 177.938 176.000 -0.050 0.000 0.987 175 Q CA 2.084 57.862 55.803 -0.041 0.000 0.858 175 Q CB -0.922 27.804 28.738 -0.020 0.000 0.905 175 Q HN 0.653 nan 8.270 nan 0.000 0.420 176 V N 0.043 119.908 119.914 -0.082 0.000 2.332 176 V HA -0.278 3.838 4.120 -0.007 0.000 0.248 176 V C 1.955 178.014 176.094 -0.058 0.000 1.055 176 V CA 2.073 64.349 62.300 -0.040 0.000 1.038 176 V CB -0.876 30.983 31.823 0.060 0.000 0.651 176 V HN 0.508 nan 8.190 nan 0.000 0.450 177 Y N 0.872 120.950 120.300 -0.371 0.000 2.151 177 Y HA -0.345 4.201 4.550 -0.007 0.000 0.284 177 Y C 2.700 178.556 175.900 -0.073 0.000 1.166 177 Y CA 2.249 60.236 58.100 -0.189 0.000 1.163 177 Y CB -0.120 38.161 38.460 -0.299 0.000 0.974 177 Y HN 0.310 nan 8.280 nan 0.000 0.511 178 Q N -0.207 119.550 119.800 -0.072 0.000 2.050 178 Q HA -0.216 4.120 4.340 -0.007 0.000 0.202 178 Q C 1.855 177.769 176.000 -0.143 0.000 0.980 178 Q CA 1.650 57.388 55.803 -0.108 0.000 0.840 178 Q CB -0.175 28.552 28.738 -0.019 0.000 0.898 178 Q HN 0.496 nan 8.270 nan 0.000 0.424 179 D N 0.589 120.934 120.400 -0.091 0.000 2.123 179 D HA -0.146 4.489 4.640 -0.007 0.000 0.196 179 D C 1.912 178.138 176.300 -0.123 0.000 0.992 179 D CA 1.024 54.989 54.000 -0.058 0.000 0.833 179 D CB -0.118 40.669 40.800 -0.021 0.000 0.954 179 D HN 0.211 nan 8.370 nan 0.000 0.455 180 L N 0.120 121.227 121.223 -0.194 0.000 2.109 180 L HA -0.111 4.225 4.340 -0.007 0.000 0.207 180 L C 2.549 179.070 176.870 -0.582 0.000 1.086 180 L CA 0.423 55.058 54.840 -0.343 0.000 0.760 180 L CB -0.239 41.669 42.059 -0.251 0.000 0.910 180 L HN -0.072 nan 8.230 nan 0.000 0.437 181 V N 0.101 119.691 119.914 -0.542 0.000 2.295 181 V HA -0.303 3.813 4.120 -0.007 0.000 0.246 181 V C 2.780 178.690 176.094 -0.307 0.000 1.049 181 V CA 1.817 63.839 62.300 -0.463 0.000 1.024 181 V CB -0.853 30.711 31.823 -0.433 0.000 0.648 181 V HN 0.478 nan 8.190 nan 0.000 0.447 182 A N -0.272 122.407 122.820 -0.234 0.000 1.873 182 A HA -0.354 3.961 4.320 -0.007 0.000 0.218 182 A C 2.275 179.610 177.584 -0.416 0.000 1.193 182 A CA 2.468 54.392 52.037 -0.189 0.000 0.629 182 A CB -0.709 18.269 19.000 -0.036 0.000 0.826 182 A HN 0.659 nan 8.150 nan 0.000 0.447 183 E N -0.490 119.435 120.200 -0.458 0.000 2.058 183 E HA -0.292 4.053 4.350 -0.007 0.000 0.194 183 E C 1.984 178.415 176.600 -0.281 0.000 0.997 183 E CA 1.587 57.685 56.400 -0.504 0.000 0.801 183 E CB -0.254 29.306 29.700 -0.233 0.000 0.746 183 E HN 0.635 nan 8.360 nan 0.000 0.450 184 N N 0.366 118.880 118.700 -0.310 0.000 2.120 184 N HA -0.155 4.581 4.740 -0.007 0.000 0.188 184 N C 1.546 176.984 175.510 -0.120 0.000 1.024 184 N CA 1.642 54.560 53.050 -0.220 0.000 0.852 184 N CB -0.084 38.194 38.487 -0.349 0.000 1.003 184 N HN 0.169 nan 8.380 nan 0.000 0.424 185 N N -0.490 118.131 118.700 -0.131 0.000 2.142 185 N HA -0.182 4.554 4.740 -0.007 0.000 0.186 185 N C 1.467 176.947 175.510 -0.051 0.000 1.023 185 N CA 0.853 53.860 53.050 -0.071 0.000 0.852 185 N CB -0.764 37.686 38.487 -0.061 0.000 0.998 185 N HN 0.410 nan 8.380 nan 0.000 0.424 186 Y N 1.927 122.120 120.300 -0.178 0.000 2.102 186 Y HA -0.245 4.300 4.550 -0.007 0.000 0.280 186 Y C 2.162 178.059 175.900 -0.005 0.000 1.178 186 Y CA 1.545 59.575 58.100 -0.117 0.000 1.146 186 Y CB -0.494 37.792 38.460 -0.289 0.000 0.968 186 Y HN -0.164 nan 8.280 nan 0.000 0.504 187 V N 0.375 120.171 119.914 -0.196 0.000 2.379 187 V HA -0.279 3.836 4.120 -0.007 0.000 0.245 187 V C 2.438 178.488 176.094 -0.074 0.000 1.044 187 V CA 1.981 64.181 62.300 -0.167 0.000 1.036 187 V CB -0.626 31.196 31.823 -0.002 0.000 0.664 187 V HN 0.470 nan 8.190 nan 0.000 0.453 188 I N 0.248 120.788 120.570 -0.049 0.000 2.163 188 I HA -0.254 3.912 4.170 -0.007 0.000 0.243 188 I C 2.634 178.736 176.117 -0.025 0.000 1.085 188 I CA 1.879 63.172 61.300 -0.013 0.000 1.347 188 I CB -0.244 37.753 38.000 -0.005 0.000 1.044 188 I HN 0.349 nan 8.210 nan 0.000 0.408 189 E N 0.363 120.523 120.200 -0.066 0.000 2.106 189 E HA -0.272 4.074 4.350 -0.007 0.000 0.192 189 E C 2.071 178.622 176.600 -0.081 0.000 0.984 189 E CA 1.436 57.794 56.400 -0.069 0.000 0.806 189 E CB -0.436 29.227 29.700 -0.062 0.000 0.750 189 E HN 0.511 nan 8.360 nan 0.000 0.458 190 Y N 1.004 121.133 120.300 -0.284 0.000 2.145 190 Y HA -0.118 4.428 4.550 -0.007 0.000 0.286 190 Y C 1.922 177.855 175.900 0.055 0.000 1.145 190 Y CA 2.052 60.026 58.100 -0.209 0.000 1.148 190 Y CB 0.076 38.242 38.460 -0.490 0.000 0.981 190 Y HN -0.041 nan 8.280 nan 0.000 0.507 191 K N -0.205 120.314 120.400 0.198 0.000 2.148 191 K HA -0.184 4.131 4.320 -0.007 0.000 0.204 191 K C 2.313 178.995 176.600 0.137 0.000 1.050 191 K CA 1.117 57.535 56.287 0.220 0.000 0.942 191 K CB -0.171 32.426 32.500 0.162 0.000 0.724 191 K HN 0.272 nan 8.250 nan 0.000 0.446 192 R N 1.259 121.789 120.500 0.049 0.000 2.088 192 R HA -0.167 4.169 4.340 -0.007 0.000 0.232 192 R C 2.232 178.516 176.300 -0.026 0.000 1.136 192 R CA 1.474 57.579 56.100 0.008 0.000 0.926 192 R CB -0.528 29.759 30.300 -0.022 0.000 0.837 192 R HN 0.109 nan 8.270 nan 0.000 0.429 193 L N 0.015 121.176 121.223 -0.104 0.000 2.357 193 L HA -0.176 4.160 4.340 -0.007 0.000 0.220 193 L C 0.992 177.658 176.870 -0.340 0.000 1.123 193 L CA 1.713 56.406 54.840 -0.246 0.000 0.782 193 L CB -0.456 41.395 42.059 -0.347 0.000 0.910 193 L HN 0.345 nan 8.230 nan 0.000 0.442 194 W N -2.771 118.454 121.300 -0.125 0.000 3.103 194 W HA 0.149 4.805 4.660 -0.007 0.000 0.325 194 W C 1.773 178.279 176.519 -0.022 0.000 1.170 194 W CA -0.671 56.640 57.345 -0.056 0.000 1.712 194 W CB 0.241 29.714 29.460 0.021 0.000 1.068 194 W HN -0.038 nan 8.180 nan 0.000 0.592 195 L N 0.969 122.291 121.223 0.165 0.000 2.349 195 L HA -0.202 4.133 4.340 -0.007 0.000 0.220 195 L C 1.911 178.807 176.870 0.043 0.000 1.130 195 L CA 1.544 56.437 54.840 0.088 0.000 0.791 195 L CB -1.131 40.953 42.059 0.042 0.000 0.918 195 L HN -0.075 nan 8.230 nan 0.000 0.444 196 K N 0.037 120.440 120.400 0.004 0.000 2.057 196 K HA 0.000 4.316 4.320 -0.007 0.000 0.207 196 K C 1.090 177.694 176.600 0.006 0.000 1.049 196 K CA 0.768 57.033 56.287 -0.036 0.000 0.931 196 K CB -0.478 31.953 32.500 -0.114 0.000 0.714 196 K HN 0.305 nan 8.250 nan 0.000 0.440 197 A N 2.526 125.406 122.820 0.100 0.000 2.602 197 A HA -0.078 4.238 4.320 -0.007 0.000 0.257 197 A C -1.314 176.289 177.584 0.031 0.000 0.973 197 A CA -0.515 51.614 52.037 0.154 0.000 0.862 197 A CB -0.277 18.899 19.000 0.293 0.000 0.855 197 A HN 0.194 nan 8.150 nan 0.000 0.492 198 P HA -0.080 nan 4.420 nan 0.000 0.219 198 P C -0.057 176.904 177.300 -0.564 0.000 1.146 198 P CA 1.356 64.300 63.100 -0.259 0.000 0.808 198 P CB -0.016 31.568 31.700 -0.194 0.000 0.779 199 F N -1.231 118.733 119.950 0.022 0.000 2.569 199 F HA 0.371 4.894 4.527 -0.007 0.000 0.312 199 F C 0.690 176.482 175.800 -0.012 0.000 1.109 199 F CA -1.472 56.527 58.000 -0.001 0.000 0.919 199 F CB 1.596 40.588 39.000 -0.014 0.000 1.211 199 F HN -0.464 nan 8.300 nan 0.000 0.446 200 K N 3.773 124.256 120.400 0.139 0.000 2.466 200 K HA 0.090 4.406 4.320 -0.007 0.000 0.278 200 K C -2.370 174.181 176.600 -0.082 0.000 1.048 200 K CA -0.983 55.319 56.287 0.026 0.000 1.088 200 K CB 0.274 32.779 32.500 0.008 0.000 0.884 200 K HN 0.241 nan 8.250 nan 0.000 0.478 201 P HA 0.193 nan 4.420 nan 0.000 0.284 201 P C -1.213 175.684 177.300 -0.672 0.000 1.253 201 P CA -0.571 62.218 63.100 -0.519 0.000 0.800 201 P CB 0.732 31.880 31.700 -0.920 0.000 0.961 202 N N 2.265 120.680 118.700 -0.476 0.000 2.434 202 N HA 0.255 4.991 4.740 -0.007 0.000 0.272 202 N C -0.480 174.786 175.510 -0.406 0.000 1.040 202 N CA -0.100 52.729 53.050 -0.369 0.000 0.956 202 N CB 0.396 38.789 38.487 -0.157 0.000 1.108 202 N HN 0.331 nan 8.380 nan 0.000 0.481 203 F N 0.545 120.488 119.950 -0.013 0.000 2.385 203 F HA 0.317 4.839 4.527 -0.007 0.000 0.336 203 F C 0.716 176.587 175.800 0.118 0.000 1.100 203 F CA -0.870 57.180 58.000 0.082 0.000 1.116 203 F CB 1.055 40.167 39.000 0.185 0.000 1.166 203 F HN 0.004 nan 8.300 nan 0.000 0.511 204 V N 2.090 122.224 119.914 0.366 0.000 2.357 204 V HA 0.445 4.561 4.120 -0.007 0.000 0.284 204 V C -0.021 176.213 176.094 0.234 0.000 1.018 204 V CA -0.612 61.849 62.300 0.268 0.000 0.841 204 V CB 1.295 33.245 31.823 0.211 0.000 0.991 204 V HN 0.923 nan 8.190 nan 0.000 0.437 205 T N 1.920 116.560 114.554 0.144 0.000 2.910 205 T HA 0.903 5.248 4.350 -0.007 0.000 0.287 205 T C -0.444 174.313 174.700 0.096 0.000 1.050 205 T CA -0.688 61.415 62.100 0.004 0.000 1.011 205 T CB 2.086 70.829 68.868 -0.208 0.000 1.195 205 T HN 0.946 nan 8.240 nan 0.000 0.540 206 V N -1.914 118.024 119.914 0.039 0.000 3.007 206 V HA 0.834 4.950 4.120 -0.007 0.000 0.311 206 V C -1.749 174.367 176.094 0.037 0.000 1.120 206 V CA -0.894 61.450 62.300 0.074 0.000 0.980 206 V CB 2.129 33.985 31.823 0.055 0.000 1.033 206 V HN 1.066 nan 8.190 nan 0.000 0.429 207 D N 1.372 121.802 120.400 0.051 0.000 2.596 207 D HA 0.754 5.389 4.640 -0.007 0.000 0.234 207 D C -0.880 175.461 176.300 0.068 0.000 1.181 207 D CA -0.286 53.726 54.000 0.020 0.000 0.856 207 D CB 2.576 43.334 40.800 -0.069 0.000 1.498 207 D HN 1.134 nan 8.370 nan 0.000 0.446 208 A N 1.445 124.306 122.820 0.068 0.000 2.319 208 A HA 0.523 4.839 4.320 -0.007 0.000 0.310 208 A C -0.921 176.753 177.584 0.151 0.000 1.152 208 A CA -0.622 51.526 52.037 0.185 0.000 0.783 208 A CB 0.870 19.907 19.000 0.062 0.000 1.184 208 A HN 0.516 nan 8.150 nan 0.000 0.474 209 L N 4.232 125.580 121.223 0.209 0.000 2.259 209 L HA 0.481 4.816 4.340 -0.007 0.000 0.288 209 L C -1.141 175.901 176.870 0.286 0.000 1.051 209 L CA -0.492 54.442 54.840 0.158 0.000 0.824 209 L CB 0.875 42.970 42.059 0.061 0.000 1.206 209 L HN 0.475 nan 8.230 nan 0.000 0.429 210 V N 6.433 126.500 119.914 0.254 0.000 2.384 210 V HA 0.423 4.538 4.120 -0.007 0.000 0.287 210 V C 0.136 176.469 176.094 0.398 0.000 1.020 210 V CA -0.408 62.101 62.300 0.348 0.000 0.850 210 V CB 1.649 33.621 31.823 0.249 0.000 0.987 210 V HN 0.525 nan 8.190 nan 0.000 0.436 211 I N 5.287 126.091 120.570 0.390 0.000 2.378 211 I HA 0.612 4.777 4.170 -0.007 0.000 0.291 211 I C -0.722 175.587 176.117 0.320 0.000 0.992 211 I CA -0.748 60.757 61.300 0.341 0.000 1.154 211 I CB 1.968 40.096 38.000 0.212 0.000 1.315 211 I HN 0.277 nan 8.210 nan 0.000 0.448 212 V N 5.447 125.460 119.914 0.165 0.000 2.577 212 V HA 0.338 4.453 4.120 -0.007 0.000 0.303 212 V C -0.128 175.933 176.094 -0.054 0.000 1.042 212 V CA -0.896 61.363 62.300 -0.070 0.000 0.872 212 V CB 1.695 33.169 31.823 -0.582 0.000 0.998 212 V HN 0.853 nan 8.190 nan 0.000 0.423 213 N N 3.165 121.894 118.700 0.049 0.000 2.707 213 N HA -0.210 4.526 4.740 -0.007 0.000 0.253 213 N C 0.235 175.872 175.510 0.211 0.000 0.998 213 N CA 1.311 54.420 53.050 0.098 0.000 0.751 213 N CB -0.924 37.576 38.487 0.022 0.000 0.920 213 N HN 0.993 nan 8.380 nan 0.000 0.539 214 D N -1.969 118.519 120.400 0.147 0.000 2.911 214 D HA -0.214 4.422 4.640 -0.007 0.000 0.227 214 D C -0.502 175.819 176.300 0.035 0.000 1.164 214 D CA 1.376 55.426 54.000 0.084 0.000 0.782 214 D CB -0.988 39.819 40.800 0.012 0.000 1.094 214 D HN 0.680 nan 8.370 nan 0.000 0.425 215 H N -0.970 118.142 119.070 0.069 0.000 2.569 215 H HA 0.662 5.214 4.556 -0.007 0.000 0.357 215 H C 0.457 175.981 175.328 0.327 0.000 1.153 215 H CA -0.550 55.605 56.048 0.178 0.000 1.193 215 H CB 1.134 31.018 29.762 0.203 0.000 1.602 215 H HN -0.021 nan 8.280 nan 0.000 0.523 216 I N 2.447 123.257 120.570 0.400 0.000 2.392 216 I HA 0.096 4.261 4.170 -0.007 0.000 0.295 216 I C -0.529 175.743 176.117 0.258 0.000 0.985 216 I CA -1.008 60.478 61.300 0.310 0.000 1.221 216 I CB 1.380 39.470 38.000 0.149 0.000 1.366 216 I HN 0.220 nan 8.210 nan 0.000 0.467 217 L N 8.097 129.349 121.223 0.049 0.000 2.313 217 L HA 0.401 4.736 4.340 -0.007 0.000 0.282 217 L C -0.486 176.301 176.870 -0.139 0.000 1.092 217 L CA 0.804 55.410 54.840 -0.390 0.000 0.831 217 L CB 0.076 41.713 42.059 -0.704 0.000 1.159 217 L HN 0.527 nan 8.230 nan 0.000 0.442 218 M N 4.356 123.908 119.600 -0.080 0.000 2.644 218 M HA 0.507 4.983 4.480 -0.007 0.000 0.304 218 M C -1.187 175.243 176.300 0.216 0.000 1.215 218 M CA -0.961 54.403 55.300 0.107 0.000 0.871 218 M CB 2.396 35.114 32.600 0.198 0.000 1.740 218 M HN 0.260 nan 8.290 nan 0.000 0.464 219 V N 1.374 121.430 119.914 0.237 0.000 2.628 219 V HA 0.363 4.479 4.120 -0.007 0.000 0.306 219 V C -0.784 175.271 176.094 -0.065 0.000 1.045 219 V CA -0.493 61.860 62.300 0.089 0.000 0.905 219 V CB 2.183 34.005 31.823 -0.001 0.000 0.997 219 V HN 0.842 nan 8.190 nan 0.000 0.436 220 Q N 4.682 124.199 119.800 -0.472 0.000 2.271 220 Q HA 0.488 4.823 4.340 -0.007 0.000 0.258 220 Q C -0.459 175.252 176.000 -0.481 0.000 0.936 220 Q CA -0.687 54.567 55.803 -0.915 0.000 0.909 220 Q CB 1.112 28.941 28.738 -1.515 0.000 1.253 220 Q HN 0.625 nan 8.270 nan 0.000 0.440 221 R N 3.094 123.348 120.500 -0.411 0.000 2.298 221 R HA 0.087 4.422 4.340 -0.007 0.000 0.310 221 R C 0.705 176.836 176.300 -0.281 0.000 1.068 221 R CA -0.116 55.811 56.100 -0.288 0.000 0.957 221 R CB 0.871 31.017 30.300 -0.256 0.000 1.003 221 R HN 0.629 nan 8.270 nan 0.000 0.454 222 K N 1.827 122.088 120.400 -0.231 0.000 2.186 222 K HA 0.054 4.370 4.320 -0.007 0.000 0.202 222 K C 0.186 176.630 176.600 -0.260 0.000 1.052 222 K CA 0.791 56.949 56.287 -0.215 0.000 0.965 222 K CB 0.430 32.837 32.500 -0.155 0.000 0.746 222 K HN 0.625 nan 8.250 nan 0.000 0.457 223 A N 0.625 123.277 122.820 -0.279 0.000 2.386 223 A HA 0.442 4.758 4.320 -0.007 0.000 0.308 223 A C -1.009 176.292 177.584 -0.471 0.000 1.128 223 A CA -0.823 50.999 52.037 -0.358 0.000 0.789 223 A CB 0.461 19.327 19.000 -0.224 0.000 1.325 223 A HN 0.268 nan 8.150 nan 0.000 0.437 224 H N 0.977 119.765 119.070 -0.469 0.000 2.836 224 H HA 0.205 4.756 4.556 -0.007 0.000 0.368 224 H C -1.951 172.952 175.328 -0.708 0.000 1.164 224 H CA -0.436 55.210 56.048 -0.669 0.000 1.425 224 H CB -0.070 29.031 29.762 -1.101 0.000 1.414 224 H HN 0.492 nan 8.280 nan 0.000 0.614 225 P HA 0.101 nan 4.420 nan 0.000 0.276 225 P C 0.360 177.589 177.300 -0.118 0.000 1.261 225 P CA -0.177 62.853 63.100 -0.116 0.000 0.800 225 P CB 0.492 32.172 31.700 -0.033 0.000 1.066 226 G N -0.099 108.661 108.800 -0.065 0.000 2.295 226 G HA2 -0.281 3.675 3.960 -0.007 0.000 0.287 226 G HA3 -0.281 3.675 3.960 -0.007 0.000 0.287 226 G C 0.233 175.038 174.900 -0.160 0.000 1.055 226 G CA 0.076 45.117 45.100 -0.098 0.000 0.922 226 G HN 0.748 nan 8.290 nan 0.000 0.503 227 K N 0.165 120.452 120.400 -0.189 0.000 2.484 227 K HA 0.219 4.534 4.320 -0.007 0.000 0.280 227 K C 0.995 177.458 176.600 -0.229 0.000 1.013 227 K CA 0.591 56.703 56.287 -0.291 0.000 1.029 227 K CB 0.119 32.345 32.500 -0.457 0.000 0.902 227 K HN 0.265 nan 8.250 nan 0.000 0.481 228 D N 0.888 121.124 120.400 -0.274 0.000 2.946 228 D HA -0.217 4.419 4.640 -0.007 0.000 0.202 228 D C -0.071 176.025 176.300 -0.340 0.000 1.068 228 D CA 1.018 54.842 54.000 -0.294 0.000 1.011 228 D CB -0.964 39.721 40.800 -0.192 0.000 1.105 228 D HN 0.427 nan 8.370 nan 0.000 0.425 229 L N -0.390 120.670 121.223 -0.271 0.000 2.453 229 L HA 0.299 4.635 4.340 -0.007 0.000 0.261 229 L C 0.775 177.443 176.870 -0.336 0.000 1.179 229 L CA -0.416 54.301 54.840 -0.205 0.000 0.813 229 L CB 0.296 42.298 42.059 -0.095 0.000 1.110 229 L HN -0.091 nan 8.230 nan 0.000 0.466 230 W N 1.252 122.524 121.300 -0.046 0.000 2.316 230 W HA 0.582 5.237 4.660 -0.007 0.000 0.321 230 W C 0.125 176.622 176.519 -0.037 0.000 1.203 230 W CA 0.030 57.357 57.345 -0.031 0.000 1.214 230 W CB 1.121 30.580 29.460 -0.001 0.000 1.169 230 W HN 0.498 nan 8.180 nan 0.000 0.561 231 A N 2.566 125.516 122.820 0.217 0.000 2.609 231 A HA 0.667 4.982 4.320 -0.007 0.000 0.291 231 A C -1.272 176.463 177.584 0.252 0.000 1.096 231 A CA -1.009 51.131 52.037 0.173 0.000 0.684 231 A CB 0.854 19.805 19.000 -0.082 0.000 1.282 231 A HN 0.580 nan 8.150 nan 0.000 0.412 232 L N 2.007 123.456 121.223 0.378 0.000 2.485 232 L HA 0.245 4.581 4.340 -0.007 0.000 0.275 232 L C -1.824 175.112 176.870 0.111 0.000 1.207 232 L CA -1.314 53.621 54.840 0.158 0.000 0.855 232 L CB 0.218 42.275 42.059 -0.004 0.000 1.114 232 L HN 0.461 nan 8.230 nan 0.000 0.485 233 P HA 0.179 nan 4.420 nan 0.000 0.264 233 P C -0.097 177.207 177.300 0.006 0.000 1.193 233 P CA 0.189 63.290 63.100 0.002 0.000 0.763 233 P CB 0.960 32.634 31.700 -0.042 0.000 0.810 234 G N 0.542 109.342 108.800 0.001 0.000 2.328 234 G HA2 0.582 4.538 3.960 -0.007 0.000 0.295 234 G HA3 0.582 4.538 3.960 -0.007 0.000 0.295 234 G C -1.106 173.772 174.900 -0.037 0.000 1.413 234 G CA 0.036 45.131 45.100 -0.008 0.000 0.817 234 G HN 0.757 nan 8.290 nan 0.000 0.546 235 G N -1.662 107.097 108.800 -0.069 0.000 2.348 235 G HA2 0.573 4.529 3.960 -0.007 0.000 0.296 235 G HA3 0.573 4.529 3.960 -0.007 0.000 0.296 235 G C -1.435 173.370 174.900 -0.158 0.000 1.258 235 G CA -0.814 44.205 45.100 -0.136 0.000 0.868 235 G HN 0.757 nan 8.290 nan 0.000 0.488 236 F N 0.345 120.330 119.950 0.058 0.000 2.484 236 F HA 0.473 4.995 4.527 -0.007 0.000 0.360 236 F C 0.892 176.735 175.800 0.071 0.000 1.101 236 F CA -0.297 57.750 58.000 0.077 0.000 1.251 236 F CB 1.275 40.329 39.000 0.089 0.000 1.132 236 F HN 0.330 nan 8.300 nan 0.000 0.570 237 L N 4.254 125.619 121.223 0.238 0.000 2.455 237 L HA 0.149 4.484 4.340 -0.007 0.000 0.272 237 L C -0.046 176.930 176.870 0.176 0.000 1.174 237 L CA 0.156 55.089 54.840 0.155 0.000 0.869 237 L CB 0.058 42.177 42.059 0.101 0.000 1.130 237 L HN 0.455 nan 8.230 nan 0.000 0.474 238 E N 3.269 123.541 120.200 0.119 0.000 2.248 238 E HA 0.165 4.511 4.350 -0.007 0.000 0.272 238 E C 0.699 177.343 176.600 0.074 0.000 1.008 238 E CA -0.359 56.102 56.400 0.102 0.000 0.856 238 E CB 1.385 31.134 29.700 0.082 0.000 1.120 238 E HN 0.790 nan 8.360 nan 0.000 0.397 239 C N 0.893 120.235 119.300 0.071 0.000 2.437 239 C HA -0.118 4.338 4.460 -0.007 0.000 0.283 239 C C 1.346 176.359 174.990 0.038 0.000 1.424 239 C CA 0.957 60.008 59.018 0.056 0.000 1.782 239 C CB -0.831 26.944 27.740 0.058 0.000 1.833 239 C HN 0.679 nan 8.230 nan 0.000 0.532 240 D N 0.509 120.931 120.400 0.035 0.000 2.395 240 D HA 0.025 4.660 4.640 -0.007 0.000 0.213 240 D C 0.402 176.714 176.300 0.019 0.000 1.110 240 D CA 0.051 54.067 54.000 0.025 0.000 0.835 240 D CB -0.401 40.413 40.800 0.024 0.000 0.965 240 D HN 0.751 nan 8.370 nan 0.000 0.505 241 E N -0.092 120.120 120.200 0.019 0.000 2.277 241 E HA 0.418 4.764 4.350 -0.007 0.000 0.266 241 E C -0.285 176.315 176.600 0.000 0.000 0.901 241 E CA -0.948 55.459 56.400 0.011 0.000 0.782 241 E CB 1.331 31.041 29.700 0.016 0.000 1.228 241 E HN -0.019 nan 8.360 nan 0.000 0.424 242 T N -0.388 114.162 114.554 -0.007 0.000 2.766 242 T HA 0.163 4.508 4.350 -0.007 0.000 0.295 242 T C 1.402 176.081 174.700 -0.035 0.000 1.024 242 T CA -0.464 61.623 62.100 -0.021 0.000 1.018 242 T CB 0.467 69.326 68.868 -0.014 0.000 1.002 242 T HN 0.546 nan 8.240 nan 0.000 0.532 243 I N 1.328 121.853 120.570 -0.074 0.000 2.163 243 I HA -0.165 4.000 4.170 -0.007 0.000 0.243 243 I C 2.971 179.069 176.117 -0.032 0.000 1.085 243 I CA 1.978 63.215 61.300 -0.105 0.000 1.347 243 I CB -0.834 37.028 38.000 -0.230 0.000 1.044 243 I HN 0.904 nan 8.210 nan 0.000 0.408 244 A N -0.258 122.556 122.820 -0.010 0.000 1.908 244 A HA -0.292 4.024 4.320 -0.007 0.000 0.218 244 A C 2.253 179.856 177.584 0.031 0.000 1.181 244 A CA 1.809 53.865 52.037 0.033 0.000 0.627 244 A CB -0.651 18.370 19.000 0.035 0.000 0.818 244 A HN 0.502 nan 8.150 nan 0.000 0.445 245 Q N -0.837 118.966 119.800 0.007 0.000 2.079 245 Q HA -0.072 4.263 4.340 -0.007 0.000 0.200 245 Q C 2.457 178.446 176.000 -0.018 0.000 0.974 245 Q CA 1.363 57.161 55.803 -0.009 0.000 0.840 245 Q CB -0.382 28.351 28.738 -0.008 0.000 0.898 245 Q HN 0.689 nan 8.270 nan 0.000 0.430 246 A N 0.856 123.672 122.820 -0.008 0.000 1.902 246 A HA -0.192 4.123 4.320 -0.007 0.000 0.217 246 A C 2.028 179.603 177.584 -0.015 0.000 1.181 246 A CA 1.165 53.202 52.037 -0.001 0.000 0.623 246 A CB -0.693 18.314 19.000 0.011 0.000 0.818 246 A HN 0.325 nan 8.150 nan 0.000 0.443 247 I N -0.082 120.486 120.570 -0.002 0.000 2.151 247 I HA -0.276 3.890 4.170 -0.007 0.000 0.243 247 I C 2.191 178.239 176.117 -0.115 0.000 1.080 247 I CA 1.171 62.476 61.300 0.008 0.000 1.339 247 I CB -0.261 37.815 38.000 0.126 0.000 1.039 247 I HN 0.272 nan 8.210 nan 0.000 0.409 248 I N 0.213 120.670 120.570 -0.189 0.000 2.286 248 I HA -0.210 3.955 4.170 -0.007 0.000 0.245 248 I C 2.615 178.457 176.117 -0.458 0.000 1.104 248 I CA 1.267 62.282 61.300 -0.475 0.000 1.397 248 I CB -1.293 36.467 38.000 -0.400 0.000 1.072 248 I HN 0.283 nan 8.210 nan 0.000 0.417 249 R N 1.014 121.411 120.500 -0.172 0.000 2.094 249 R HA -0.203 4.132 4.340 -0.007 0.000 0.239 249 R C 2.153 178.440 176.300 -0.021 0.000 1.137 249 R CA 1.678 57.758 56.100 -0.032 0.000 0.943 249 R CB 0.044 30.352 30.300 0.013 0.000 0.850 249 R HN 0.305 nan 8.270 nan 0.000 0.433 250 E N 0.596 120.768 120.200 -0.046 0.000 2.072 250 E HA -0.181 4.164 4.350 -0.007 0.000 0.190 250 E C 2.032 178.603 176.600 -0.049 0.000 0.982 250 E CA 0.792 57.179 56.400 -0.021 0.000 0.803 250 E CB -0.363 29.329 29.700 -0.014 0.000 0.755 250 E HN 0.257 nan 8.360 nan 0.000 0.453 251 L N 0.547 121.686 121.223 -0.139 0.000 1.997 251 L HA -0.203 4.133 4.340 -0.007 0.000 0.216 251 L C 2.252 179.101 176.870 -0.036 0.000 1.074 251 L CA 1.809 56.545 54.840 -0.172 0.000 0.763 251 L CB -0.779 41.060 42.059 -0.366 0.000 0.890 251 L HN 0.055 nan 8.230 nan 0.000 0.434 252 F N -0.385 119.533 119.950 -0.053 0.000 2.146 252 F HA -0.170 4.353 4.527 -0.007 0.000 0.298 252 F C 2.450 178.233 175.800 -0.028 0.000 1.096 252 F CA 0.892 58.869 58.000 -0.039 0.000 1.275 252 F CB -0.277 38.708 39.000 -0.024 0.000 1.008 252 F HN 0.173 nan 8.300 nan 0.000 0.480 253 E N 0.485 120.789 120.200 0.174 0.000 2.070 253 E HA -0.248 4.098 4.350 -0.007 0.000 0.197 253 E C 1.835 178.468 176.600 0.054 0.000 1.004 253 E CA 1.728 58.183 56.400 0.091 0.000 0.805 253 E CB -0.254 29.485 29.700 0.066 0.000 0.744 253 E HN 0.568 nan 8.360 nan 0.000 0.451 254 E N -0.694 119.527 120.200 0.036 0.000 2.250 254 E HA -0.056 4.290 4.350 -0.007 0.000 0.192 254 E C 1.889 178.486 176.600 -0.005 0.000 0.986 254 E CA 1.409 57.812 56.400 0.004 0.000 0.849 254 E CB 0.336 30.027 29.700 -0.014 0.000 0.797 254 E HN 0.292 nan 8.360 nan 0.000 0.482 255 T N -2.882 111.677 114.554 0.009 0.000 2.958 255 T HA 0.057 4.403 4.350 -0.007 0.000 0.256 255 T C 0.561 175.270 174.700 0.015 0.000 0.983 255 T CA -0.346 61.743 62.100 -0.019 0.000 0.924 255 T CB 0.116 68.938 68.868 -0.077 0.000 1.136 255 T HN -0.061 nan 8.240 nan 0.000 0.506 256 N N 1.649 120.389 118.700 0.066 0.000 2.716 256 N HA -0.144 4.592 4.740 -0.007 0.000 0.250 256 N C -0.141 175.398 175.510 0.048 0.000 1.033 256 N CA 0.546 53.626 53.050 0.050 0.000 0.727 256 N CB -1.472 37.020 38.487 0.007 0.000 0.950 256 N HN 0.701 nan 8.380 nan 0.000 0.541 257 I N 0.890 121.536 120.570 0.126 0.000 2.683 257 I HA -0.078 4.088 4.170 -0.007 0.000 0.286 257 I C 0.996 177.160 176.117 0.080 0.000 1.175 257 I CA 0.033 61.401 61.300 0.113 0.000 1.429 257 I CB 0.376 38.447 38.000 0.118 0.000 1.371 257 I HN 0.035 nan 8.210 nan 0.000 0.569 258 N N 8.139 126.881 118.700 0.070 0.000 3.178 258 N HA 0.303 5.039 4.740 -0.007 0.000 0.300 258 N C -1.447 174.091 175.510 0.046 0.000 1.242 258 N CA 0.098 53.171 53.050 0.039 0.000 1.192 258 N CB -0.385 38.135 38.487 0.055 0.000 1.463 258 N HN 0.492 nan 8.380 nan 0.000 0.539 259 L N -0.273 120.976 121.223 0.043 0.000 2.393 259 L HA 0.497 4.832 4.340 -0.007 0.000 0.260 259 L C 0.453 177.388 176.870 0.110 0.000 1.002 259 L CA -1.072 53.800 54.840 0.053 0.000 0.818 259 L CB 2.133 44.170 42.059 -0.038 0.000 1.369 259 L HN 0.162 nan 8.230 nan 0.000 0.412 260 T N -4.179 110.449 114.554 0.122 0.000 2.874 260 T HA 0.172 4.518 4.350 -0.007 0.000 0.281 260 T C 1.142 175.991 174.700 0.249 0.000 0.994 260 T CA -0.346 61.826 62.100 0.121 0.000 1.015 260 T CB 0.856 69.738 68.868 0.023 0.000 1.028 260 T HN 0.809 nan 8.240 nan 0.000 0.523 261 H N 0.186 119.441 119.070 0.308 0.000 2.457 261 H HA -0.006 4.545 4.556 -0.007 0.000 0.294 261 H C 1.257 176.689 175.328 0.174 0.000 1.064 261 H CA 1.466 57.688 56.048 0.290 0.000 1.330 261 H CB -0.092 29.854 29.762 0.307 0.000 1.395 261 H HN 0.727 nan 8.280 nan 0.000 0.541 262 E N 1.269 121.285 120.200 -0.306 0.000 2.047 262 E HA -0.135 4.211 4.350 -0.007 0.000 0.191 262 E C 2.626 179.249 176.600 0.039 0.000 0.987 262 E CA 1.300 57.615 56.400 -0.141 0.000 0.799 262 E CB -0.049 29.534 29.700 -0.196 0.000 0.752 262 E HN 0.589 nan 8.360 nan 0.000 0.449 263 Q N 0.161 120.018 119.800 0.095 0.000 2.077 263 Q HA -0.188 4.148 4.340 -0.007 0.000 0.206 263 Q C 2.280 178.412 176.000 0.221 0.000 0.989 263 Q CA 1.282 57.204 55.803 0.198 0.000 0.853 263 Q CB -0.241 28.654 28.738 0.261 0.000 0.907 263 Q HN 0.280 nan 8.270 nan 0.000 0.418 264 L N 0.008 121.370 121.223 0.231 0.000 2.056 264 L HA -0.170 4.166 4.340 -0.007 0.000 0.207 264 L C 2.507 179.547 176.870 0.283 0.000 1.078 264 L CA 0.939 55.911 54.840 0.221 0.000 0.749 264 L CB -0.557 41.477 42.059 -0.041 0.000 0.901 264 L HN 0.216 nan 8.230 nan 0.000 0.433 265 A N 0.244 123.189 122.820 0.208 0.000 1.908 265 A HA -0.201 4.115 4.320 -0.007 0.000 0.218 265 A C 2.218 179.857 177.584 0.092 0.000 1.181 265 A CA 1.724 53.867 52.037 0.177 0.000 0.627 265 A CB -0.707 18.381 19.000 0.148 0.000 0.818 265 A HN 0.387 nan 8.150 nan 0.000 0.445 266 I N -0.445 120.156 120.570 0.052 0.000 2.353 266 I HA -0.200 3.966 4.170 -0.007 0.000 0.248 266 I C 2.758 178.820 176.117 -0.092 0.000 1.119 266 I CA 0.970 62.266 61.300 -0.008 0.000 1.417 266 I CB -0.231 37.775 38.000 0.010 0.000 1.078 266 I HN 0.324 nan 8.210 nan 0.000 0.421 267 A N 0.311 123.023 122.820 -0.180 0.000 2.168 267 A HA -0.113 4.203 4.320 -0.007 0.000 0.215 267 A C 1.338 178.819 177.584 -0.173 0.000 1.152 267 A CA 0.378 52.191 52.037 -0.374 0.000 0.716 267 A CB -0.388 18.028 19.000 -0.973 0.000 0.794 267 A HN 0.251 nan 8.150 nan 0.000 0.465 268 K N 0.503 120.859 120.400 -0.074 0.000 2.379 268 K HA 0.133 4.449 4.320 -0.007 0.000 0.284 268 K C 0.658 177.108 176.600 -0.251 0.000 1.044 268 K CA -0.359 55.756 56.287 -0.287 0.000 0.974 268 K CB 0.350 32.712 32.500 -0.230 0.000 0.962 268 K HN 0.193 nan 8.250 nan 0.000 0.474 269 R N 1.877 122.199 120.500 -0.297 0.000 2.123 269 R HA 0.099 4.435 4.340 -0.007 0.000 0.209 269 R C 0.771 176.967 176.300 -0.172 0.000 1.078 269 R CA 0.751 56.737 56.100 -0.190 0.000 1.028 269 R CB -0.196 30.011 30.300 -0.156 0.000 0.939 269 R HN 0.879 nan 8.270 nan 0.000 0.463 270 c N -1.986 116.482 118.600 -0.220 0.000 3.249 270 c HA 0.586 5.151 4.570 -0.007 0.000 0.350 270 c C -1.476 172.502 174.090 -0.188 0.000 1.431 270 c CA -1.066 55.163 56.329 -0.166 0.000 1.209 270 c CB 1.867 44.307 42.510 -0.117 0.000 1.546 270 c HN 0.378 nan 8.230 nan 0.000 0.450 271 E N 0.854 120.983 120.200 -0.118 0.000 2.278 271 E HA 0.585 4.930 4.350 -0.007 0.000 0.272 271 E C -1.391 175.165 176.600 -0.074 0.000 0.890 271 E CA -0.398 55.957 56.400 -0.075 0.000 0.770 271 E CB 1.354 31.029 29.700 -0.042 0.000 1.212 271 E HN 0.625 nan 8.360 nan 0.000 0.415 272 K N 2.169 122.523 120.400 -0.077 0.000 2.328 272 K HA 0.499 4.814 4.320 -0.007 0.000 0.246 272 K C -0.867 175.497 176.600 -0.394 0.000 0.955 272 K CA -0.951 55.178 56.287 -0.262 0.000 0.817 272 K CB 2.318 34.599 32.500 -0.365 0.000 1.208 272 K HN 0.314 nan 8.250 nan 0.000 0.432 273 V N 2.586 122.115 119.914 -0.641 0.000 2.472 273 V HA 0.448 4.564 4.120 -0.007 0.000 0.290 273 V C -0.766 174.772 176.094 -0.927 0.000 1.037 273 V CA -0.664 61.247 62.300 -0.649 0.000 0.908 273 V CB 0.539 32.060 31.823 -0.503 0.000 0.985 273 V HN 0.506 nan 8.190 nan 0.000 0.454 274 F N 3.542 123.337 119.950 -0.258 0.000 2.460 274 F HA 0.486 5.009 4.527 -0.007 0.000 0.341 274 F C 0.296 176.112 175.800 0.027 0.000 1.130 274 F CA -0.733 57.134 58.000 -0.221 0.000 0.962 274 F CB 1.892 40.696 39.000 -0.326 0.000 1.171 274 F HN 0.659 nan 8.300 nan 0.000 0.436 275 D N 1.299 121.894 120.400 0.325 0.000 2.594 275 D HA 0.008 4.643 4.640 -0.007 0.000 0.256 275 D C -0.342 176.093 176.300 0.225 0.000 1.393 275 D CA -0.279 53.840 54.000 0.198 0.000 0.797 275 D CB -0.814 40.020 40.800 0.057 0.000 1.110 275 D HN 0.348 nan 8.370 nan 0.000 0.495 276 Y N 2.730 123.177 120.300 0.245 0.000 2.729 276 Y HA 0.160 4.705 4.550 -0.008 0.000 0.331 276 Y C -1.383 174.444 175.900 -0.122 0.000 1.208 276 Y CA -1.199 56.857 58.100 -0.074 0.000 1.521 276 Y CB 0.843 39.088 38.460 -0.358 0.000 1.233 276 Y HN -0.176 nan 8.280 nan 0.000 0.539 277 P HA -0.160 nan 4.420 nan 0.000 0.217 277 P C 0.117 177.145 177.300 -0.454 0.000 1.148 277 P CA 1.887 64.710 63.100 -0.461 0.000 0.828 277 P CB 0.334 31.776 31.700 -0.429 0.000 0.783 278 D N -1.597 118.337 120.400 -0.778 0.000 2.424 278 D HA 0.056 4.691 4.640 -0.007 0.000 0.220 278 D C 1.616 177.862 176.300 -0.090 0.000 1.150 278 D CA -0.030 53.746 54.000 -0.374 0.000 0.831 278 D CB -0.122 40.473 40.800 -0.341 0.000 0.981 278 D HN 0.335 nan 8.370 nan 0.000 0.500 279 R N 0.362 120.888 120.500 0.044 0.000 2.139 279 R HA -0.077 4.259 4.340 -0.007 0.000 0.243 279 R C 1.034 177.440 176.300 0.176 0.000 1.145 279 R CA 0.831 57.080 56.100 0.248 0.000 0.976 279 R CB -0.176 30.344 30.300 0.366 0.000 0.866 279 R HN -0.032 nan 8.270 nan 0.000 0.449 280 S N -0.216 115.548 115.700 0.107 0.000 2.536 280 S HA 0.308 4.773 4.470 -0.007 0.000 0.298 280 S C 0.769 175.408 174.600 0.065 0.000 1.083 280 S CA -0.565 57.686 58.200 0.085 0.000 0.995 280 S CB 2.215 65.463 63.200 0.079 0.000 1.058 280 S HN 0.177 nan 8.310 nan 0.000 0.488 281 V N 3.590 123.538 119.914 0.057 0.000 2.970 281 V HA 0.152 4.268 4.120 -0.007 0.000 0.260 281 V C 2.090 178.221 176.094 0.062 0.000 1.100 281 V CA 1.008 63.342 62.300 0.057 0.000 1.122 281 V CB -0.842 31.012 31.823 0.053 0.000 0.721 281 V HN 0.846 nan 8.190 nan 0.000 0.483 282 R N 1.171 121.697 120.500 0.043 0.000 2.148 282 R HA 0.338 4.674 4.340 -0.007 0.000 0.227 282 R C 1.112 177.532 176.300 0.200 0.000 1.103 282 R CA 1.013 57.119 56.100 0.010 0.000 0.983 282 R CB -0.090 30.082 30.300 -0.214 0.000 0.874 282 R HN 0.769 nan 8.270 nan 0.000 0.451 283 G N -0.508 108.411 108.800 0.198 0.000 2.359 283 G HA2 -0.098 3.858 3.960 -0.007 0.000 0.303 283 G HA3 -0.098 3.858 3.960 -0.007 0.000 0.303 283 G C -1.593 173.418 174.900 0.184 0.000 1.293 283 G CA -0.963 44.275 45.100 0.229 0.000 0.964 283 G HN 0.021 nan 8.290 nan 0.000 0.531 284 R N 0.822 121.358 120.500 0.059 0.000 2.288 284 R HA 0.518 4.854 4.340 -0.007 0.000 0.330 284 R C -0.743 175.610 176.300 0.089 0.000 1.069 284 R CA 0.292 56.396 56.100 0.008 0.000 0.941 284 R CB -0.202 30.045 30.300 -0.087 0.000 0.998 284 R HN 0.531 nan 8.270 nan 0.000 0.452 285 T N 6.249 120.887 114.554 0.139 0.000 2.815 285 T HA 0.437 4.782 4.350 -0.007 0.000 0.289 285 T C 0.235 175.015 174.700 0.133 0.000 1.000 285 T CA -0.456 61.760 62.100 0.194 0.000 0.958 285 T CB 1.104 70.085 68.868 0.188 0.000 0.944 285 T HN 0.436 nan 8.240 nan 0.000 0.442 286 I N 2.302 122.946 120.570 0.125 0.000 2.336 286 I HA 0.438 4.604 4.170 -0.007 0.000 0.292 286 I C 0.478 176.662 176.117 0.112 0.000 0.991 286 I CA -0.415 60.940 61.300 0.090 0.000 1.227 286 I CB 1.550 39.578 38.000 0.046 0.000 1.366 286 I HN 0.461 nan 8.210 nan 0.000 0.466 287 S N 5.154 120.911 115.700 0.095 0.000 2.472 287 S HA 0.455 4.920 4.470 -0.007 0.000 0.303 287 S C -0.672 173.967 174.600 0.065 0.000 1.099 287 S CA -0.572 57.705 58.200 0.128 0.000 1.077 287 S CB 0.503 63.780 63.200 0.128 0.000 1.031 287 S HN 0.468 nan 8.310 nan 0.000 0.487 288 H N 2.844 121.962 119.070 0.079 0.000 2.541 288 H HA 0.414 4.965 4.556 -0.007 0.000 0.316 288 H C -0.833 174.540 175.328 0.075 0.000 1.043 288 H CA -0.548 55.535 56.048 0.059 0.000 1.232 288 H CB 1.177 30.953 29.762 0.024 0.000 1.406 288 H HN 0.248 nan 8.280 nan 0.000 0.469 289 V N 3.021 123.054 119.914 0.198 0.000 2.384 289 V HA 0.328 4.444 4.120 -0.007 0.000 0.287 289 V C 0.809 176.950 176.094 0.080 0.000 1.020 289 V CA -0.907 61.478 62.300 0.142 0.000 0.850 289 V CB 1.566 33.472 31.823 0.138 0.000 0.987 289 V HN 0.905 nan 8.190 nan 0.000 0.436 290 G N 3.774 112.612 108.800 0.064 0.000 2.372 290 G HA2 0.556 4.512 3.960 -0.007 0.000 0.283 290 G HA3 0.556 4.512 3.960 -0.007 0.000 0.283 290 G C -1.032 173.730 174.900 -0.230 0.000 1.177 290 G CA -0.377 44.645 45.100 -0.129 0.000 0.842 290 G HN 0.615 nan 8.290 nan 0.000 0.503 291 L N 2.136 123.084 121.223 -0.459 0.000 2.296 291 L HA 0.780 5.115 4.340 -0.007 0.000 0.286 291 L C -1.391 175.113 176.870 -0.611 0.000 1.023 291 L CA -0.905 53.748 54.840 -0.311 0.000 0.812 291 L CB 0.794 42.755 42.059 -0.162 0.000 1.223 291 L HN 0.369 nan 8.230 nan 0.000 0.421 292 F N 4.892 124.850 119.950 0.012 0.000 2.507 292 F HA 0.626 5.150 4.527 -0.006 0.000 0.328 292 F C -0.419 175.388 175.800 0.013 0.000 1.136 292 F CA -0.897 57.100 58.000 -0.006 0.000 0.930 292 F CB 1.976 41.022 39.000 0.077 0.000 1.166 292 F HN 0.096 nan 8.300 nan 0.000 0.436 293 V N 3.978 123.884 119.914 -0.012 0.000 2.444 293 V HA 0.393 4.509 4.120 -0.007 0.000 0.294 293 V C -0.850 175.107 176.094 -0.228 0.000 1.022 293 V CA -0.916 61.379 62.300 -0.008 0.000 0.850 293 V CB 1.578 33.391 31.823 -0.017 0.000 0.992 293 V HN 0.519 nan 8.190 nan 0.000 0.426 294 F N 2.940 122.895 119.950 0.010 0.000 2.311 294 F HA 0.391 4.914 4.527 -0.006 0.000 0.371 294 F C 1.333 177.161 175.800 0.046 0.000 1.083 294 F CA -0.629 57.363 58.000 -0.013 0.000 1.113 294 F CB 1.110 40.006 39.000 -0.173 0.000 1.349 294 F HN 0.509 nan 8.300 nan 0.000 0.470 295 D N 1.400 121.895 120.400 0.158 0.000 2.158 295 D HA -0.177 4.459 4.640 -0.007 0.000 0.197 295 D C 0.643 177.039 176.300 0.161 0.000 0.995 295 D CA 1.549 55.627 54.000 0.129 0.000 0.846 295 D CB 0.177 41.028 40.800 0.085 0.000 0.941 295 D HN 0.630 nan 8.370 nan 0.000 0.456 296 Q N -2.093 117.847 119.800 0.233 0.000 2.418 296 Q HA 0.476 4.812 4.340 -0.007 0.000 0.282 296 Q C -1.440 174.817 176.000 0.427 0.000 1.044 296 Q CA -0.991 54.953 55.803 0.235 0.000 0.813 296 Q CB 2.213 31.033 28.738 0.137 0.000 1.428 296 Q HN 0.199 nan 8.270 nan 0.000 0.402 297 W N 1.436 122.731 121.300 -0.008 0.000 3.167 297 W HA 0.284 4.939 4.660 -0.008 0.000 0.324 297 W C -2.389 174.084 176.519 -0.077 0.000 1.230 297 W CA -1.985 55.334 57.345 -0.044 0.000 1.184 297 W CB 2.099 31.474 29.460 -0.142 0.000 1.414 297 W HN 0.597 nan 8.180 nan 0.000 0.551 298 P HA -0.156 nan 4.420 nan 0.000 0.216 298 P C 0.138 177.372 177.300 -0.109 0.000 1.150 298 P CA 1.892 64.861 63.100 -0.218 0.000 0.843 298 P CB 0.344 31.854 31.700 -0.317 0.000 0.787 299 S N -3.134 112.531 115.700 -0.057 0.000 2.688 299 S HA 0.457 4.922 4.470 -0.007 0.000 0.275 299 S C -0.891 173.663 174.600 -0.076 0.000 1.175 299 S CA -1.078 57.085 58.200 -0.061 0.000 0.818 299 S CB 0.610 63.775 63.200 -0.059 0.000 1.157 299 S HN -0.144 nan 8.310 nan 0.000 0.482 300 L N 2.040 123.103 121.223 -0.267 0.000 2.361 300 L HA 0.371 4.706 4.340 -0.007 0.000 0.278 300 L C -2.282 174.464 176.870 -0.206 0.000 1.113 300 L CA -1.643 52.849 54.840 -0.580 0.000 0.849 300 L CB -0.130 41.376 42.059 -0.922 0.000 1.155 300 L HN 0.465 nan 8.230 nan 0.000 0.452 301 P HA -0.017 nan 4.420 nan 0.000 0.266 301 P C -0.572 176.907 177.300 0.299 0.000 1.193 301 P CA -0.178 63.007 63.100 0.142 0.000 0.770 301 P CB 0.449 32.217 31.700 0.113 0.000 0.836 302 E N 1.618 121.927 120.200 0.182 0.000 2.442 302 E HA 0.170 4.516 4.350 -0.007 0.000 0.262 302 E C 0.176 176.867 176.600 0.152 0.000 1.004 302 E CA 0.634 57.128 56.400 0.155 0.000 0.928 302 E CB -0.194 29.557 29.700 0.085 0.000 0.937 302 E HN 0.335 nan 8.360 nan 0.000 0.446 303 I N -0.541 120.098 120.570 0.116 0.000 2.686 303 I HA 0.581 4.747 4.170 -0.007 0.000 0.295 303 I C -0.927 175.202 176.117 0.020 0.000 1.114 303 I CA -1.051 60.269 61.300 0.033 0.000 1.038 303 I CB 2.294 40.247 38.000 -0.079 0.000 1.238 303 I HN 0.139 nan 8.210 nan 0.000 0.420 304 N N 3.676 122.379 118.700 0.004 0.000 2.454 304 N HA 0.492 5.227 4.740 -0.007 0.000 0.291 304 N C -0.750 174.757 175.510 -0.006 0.000 1.079 304 N CA -0.415 52.638 53.050 0.004 0.000 0.893 304 N CB 2.615 41.107 38.487 0.008 0.000 1.512 304 N HN 0.933 nan 8.380 nan 0.000 0.497 305 A N 1.458 124.272 122.820 -0.010 0.000 2.498 305 A HA 0.645 4.960 4.320 -0.007 0.000 0.239 305 A C 0.110 177.683 177.584 -0.017 0.000 1.068 305 A CA 0.199 52.224 52.037 -0.020 0.000 0.766 305 A CB 0.160 19.143 19.000 -0.029 0.000 1.003 305 A HN 0.760 nan 8.150 nan 0.000 0.497 306 A N 1.546 124.355 122.820 -0.018 0.000 2.588 306 A HA 0.687 5.002 4.320 -0.007 0.000 0.290 306 A C 0.161 177.735 177.584 -0.015 0.000 1.136 306 A CA 0.389 52.419 52.037 -0.012 0.000 0.681 306 A CB 0.392 19.393 19.000 0.001 0.000 1.282 306 A HN 1.268 nan 8.150 nan 0.000 0.421 307 D N -0.410 119.984 120.400 -0.010 0.000 3.771 307 D HA -0.232 4.403 4.640 -0.007 0.000 0.145 307 D C 0.626 176.910 176.300 -0.026 0.000 0.892 307 D CA 2.211 56.207 54.000 -0.008 0.000 1.080 307 D CB -0.681 40.125 40.800 0.010 0.000 0.498 307 D HN 0.816 nan 8.370 nan 0.000 0.499 308 D N 0.371 120.755 120.400 -0.027 0.000 2.349 308 D HA 0.225 4.861 4.640 -0.007 0.000 0.224 308 D C 0.339 176.586 176.300 -0.088 0.000 1.029 308 D CA 0.605 54.572 54.000 -0.055 0.000 0.879 308 D CB -0.367 40.409 40.800 -0.041 0.000 0.906 308 D HN 0.478 nan 8.370 nan 0.000 0.528 309 A N 1.456 124.229 122.820 -0.077 0.000 2.260 309 A HA 0.316 4.631 4.320 -0.007 0.000 0.308 309 A C 1.138 178.657 177.584 -0.107 0.000 1.254 309 A CA -0.794 51.181 52.037 -0.104 0.000 0.874 309 A CB 0.705 19.659 19.000 -0.076 0.000 1.153 309 A HN 0.197 nan 8.150 nan 0.000 0.527 310 K N 1.034 121.343 120.400 -0.152 0.000 2.379 310 K HA 0.228 4.544 4.320 -0.007 0.000 0.194 310 K C -0.401 176.129 176.600 -0.118 0.000 1.031 310 K CA 0.276 56.483 56.287 -0.134 0.000 1.037 310 K CB 0.348 32.752 32.500 -0.160 0.000 0.824 310 K HN 0.505 nan 8.250 nan 0.000 0.516 311 D N -0.222 120.096 120.400 -0.138 0.000 2.653 311 D HA 0.321 4.957 4.640 -0.007 0.000 0.258 311 D C -2.077 174.218 176.300 -0.007 0.000 1.252 311 D CA -0.609 53.355 54.000 -0.061 0.000 0.777 311 D CB 2.576 43.344 40.800 -0.053 0.000 1.339 311 D HN -0.109 nan 8.370 nan 0.000 0.422 312 V N 1.443 121.416 119.914 0.097 0.000 2.851 312 V HA 0.699 4.815 4.120 -0.007 0.000 0.307 312 V C -1.622 174.537 176.094 0.109 0.000 1.129 312 V CA -0.369 61.987 62.300 0.093 0.000 0.932 312 V CB 1.871 33.672 31.823 -0.036 0.000 1.024 312 V HN 0.573 nan 8.190 nan 0.000 0.426 313 K N 4.623 125.061 120.400 0.064 0.000 2.523 313 K HA 0.423 4.739 4.320 -0.007 0.000 0.257 313 K C -1.958 174.573 176.600 -0.114 0.000 0.932 313 K CA -0.509 55.772 56.287 -0.010 0.000 0.812 313 K CB 2.300 34.780 32.500 -0.033 0.000 1.326 313 K HN 0.686 nan 8.250 nan 0.000 0.433 314 W N 4.189 125.515 121.300 0.044 0.000 2.335 314 W HA 0.413 5.068 4.660 -0.008 0.000 0.306 314 W C -0.098 176.504 176.519 0.137 0.000 1.216 314 W CA -0.454 56.938 57.345 0.078 0.000 1.237 314 W CB 0.556 30.017 29.460 0.001 0.000 1.243 314 W HN 0.196 nan 8.180 nan 0.000 0.493 315 I N 4.129 124.916 120.570 0.361 0.000 2.418 315 I HA 0.186 4.351 4.170 -0.007 0.000 0.287 315 I C 0.238 176.380 176.117 0.042 0.000 1.008 315 I CA -0.931 60.451 61.300 0.137 0.000 1.104 315 I CB 1.561 39.528 38.000 -0.055 0.000 1.264 315 I HN 0.304 nan 8.210 nan 0.000 0.438 316 S N 6.575 122.171 115.700 -0.172 0.000 2.565 316 S HA 0.517 4.982 4.470 -0.007 0.000 0.276 316 S C -0.021 174.458 174.600 -0.201 0.000 1.326 316 S CA -0.819 57.085 58.200 -0.493 0.000 1.045 316 S CB 0.841 63.631 63.200 -0.682 0.000 0.918 316 S HN 0.451 nan 8.310 nan 0.000 0.505 317 L N 2.981 124.108 121.223 -0.160 0.000 2.492 317 L HA 0.443 4.779 4.340 -0.007 0.000 0.280 317 L C 1.569 178.402 176.870 -0.061 0.000 1.240 317 L CA 1.034 55.833 54.840 -0.068 0.000 0.831 317 L CB -0.803 41.232 42.059 -0.040 0.000 1.100 317 L HN 1.250 nan 8.230 nan 0.000 0.505 318 G N 0.766 109.551 108.800 -0.025 0.000 2.545 318 G HA2 -0.346 3.610 3.960 -0.007 0.000 0.240 318 G HA3 -0.346 3.610 3.960 -0.007 0.000 0.240 318 G C 0.700 175.594 174.900 -0.011 0.000 1.172 318 G CA 0.462 45.552 45.100 -0.017 0.000 0.949 318 G HN 0.853 nan 8.290 nan 0.000 0.574 319 S N 0.594 116.282 115.700 -0.020 0.000 2.383 319 S HA -0.104 4.362 4.470 -0.007 0.000 0.227 319 S C 1.934 176.519 174.600 -0.026 0.000 1.026 319 S CA 2.144 60.333 58.200 -0.019 0.000 0.981 319 S CB -0.357 62.831 63.200 -0.020 0.000 0.818 319 S HN 0.636 nan 8.310 nan 0.000 0.472 320 N N 1.598 120.274 118.700 -0.039 0.000 2.244 320 N HA 0.086 4.821 4.740 -0.007 0.000 0.183 320 N C 1.603 177.080 175.510 -0.056 0.000 1.016 320 N CA 0.945 53.963 53.050 -0.053 0.000 0.866 320 N CB -0.420 38.028 38.487 -0.065 0.000 0.980 320 N HN 0.361 nan 8.380 nan 0.000 0.430 321 I N 1.793 122.349 120.570 -0.024 0.000 2.233 321 I HA -0.158 4.008 4.170 -0.007 0.000 0.243 321 I C 1.837 177.996 176.117 0.069 0.000 1.093 321 I CA 1.039 62.355 61.300 0.026 0.000 1.380 321 I CB -0.606 37.429 38.000 0.059 0.000 1.067 321 I HN 0.132 nan 8.210 nan 0.000 0.413 322 K N 0.617 121.057 120.400 0.067 0.000 2.160 322 K HA -0.204 4.111 4.320 -0.007 0.000 0.206 322 K C 1.579 178.139 176.600 -0.067 0.000 1.047 322 K CA 1.706 58.007 56.287 0.023 0.000 0.930 322 K CB -0.460 32.050 32.500 0.017 0.000 0.720 322 K HN 0.511 nan 8.250 nan 0.000 0.450 323 N N 1.068 119.738 118.700 -0.051 0.000 2.457 323 N HA -0.039 4.697 4.740 -0.007 0.000 0.180 323 N C 1.486 176.961 175.510 -0.058 0.000 1.050 323 N CA 0.580 53.597 53.050 -0.055 0.000 0.906 323 N CB 0.004 38.465 38.487 -0.042 0.000 0.968 323 N HN 0.302 nan 8.380 nan 0.000 0.445 324 I N -1.581 118.946 120.570 -0.071 0.000 3.914 324 I HA 0.235 4.400 4.170 -0.007 0.000 0.333 324 I C 1.781 177.865 176.117 -0.056 0.000 1.449 324 I CA -0.530 60.738 61.300 -0.053 0.000 1.135 324 I CB -0.407 37.521 38.000 -0.120 0.000 1.073 324 I HN 0.100 nan 8.210 nan 0.000 0.401 325 C N 0.524 119.717 119.300 -0.179 0.000 2.419 325 C HA -0.083 4.372 4.460 -0.007 0.000 0.283 325 C C 1.768 176.587 174.990 -0.286 0.000 1.373 325 C CA 0.962 59.696 59.018 -0.474 0.000 1.781 325 C CB -1.286 25.837 27.740 -1.029 0.000 1.886 325 C HN 0.744 nan 8.230 nan 0.000 0.520 326 D N -1.052 119.284 120.400 -0.108 0.000 2.424 326 D HA 0.095 4.731 4.640 -0.007 0.000 0.220 326 D C 1.201 177.533 176.300 0.054 0.000 1.150 326 D CA 0.027 54.026 54.000 -0.000 0.000 0.831 326 D CB -0.474 40.363 40.800 0.063 0.000 0.981 326 D HN 0.356 nan 8.370 nan 0.000 0.500 327 R N 0.141 120.686 120.500 0.075 0.000 2.662 327 R HA 0.387 4.723 4.340 -0.007 0.000 0.396 327 R C 0.013 176.427 176.300 0.190 0.000 1.096 327 R CA -0.208 55.982 56.100 0.149 0.000 1.081 327 R CB 0.279 30.716 30.300 0.228 0.000 1.382 327 R HN 0.254 nan 8.270 nan 0.000 0.580 328 M N 0.517 120.191 119.600 0.124 0.000 2.578 328 M HA 0.332 4.808 4.480 -0.007 0.000 0.321 328 M C -0.250 176.063 176.300 0.023 0.000 1.182 328 M CA -1.316 54.056 55.300 0.121 0.000 0.965 328 M CB 1.996 34.694 32.600 0.164 0.000 1.694 328 M HN -0.131 nan 8.290 nan 0.000 0.461 329 L N 2.872 124.039 121.223 -0.093 0.000 2.455 329 L HA 0.094 4.429 4.340 -0.007 0.000 0.272 329 L C 0.554 177.324 176.870 -0.167 0.000 1.174 329 L CA 1.198 55.907 54.840 -0.218 0.000 0.869 329 L CB -0.306 41.480 42.059 -0.455 0.000 1.130 329 L HN 0.844 nan 8.230 nan 0.000 0.474 330 E N 1.860 122.037 120.200 -0.038 0.000 3.374 330 E HA -0.346 4.000 4.350 -0.007 0.000 0.375 330 E C 0.070 176.774 176.600 0.173 0.000 1.535 330 E CA 1.917 58.368 56.400 0.084 0.000 1.664 330 E CB -0.575 29.175 29.700 0.083 0.000 1.707 330 E HN 0.978 nan 8.360 nan 0.000 0.469 331 D N 0.293 120.862 120.400 0.281 0.000 2.370 331 D HA 0.028 4.663 4.640 -0.007 0.000 0.230 331 D C 0.867 177.291 176.300 0.208 0.000 1.143 331 D CA 0.469 54.628 54.000 0.266 0.000 0.834 331 D CB -0.547 40.520 40.800 0.445 0.000 0.944 331 D HN 0.405 nan 8.370 nan 0.000 0.504 332 H N -0.960 118.127 119.070 0.028 0.000 2.457 332 H HA -0.139 4.413 4.556 -0.007 0.000 0.294 332 H C 1.019 176.345 175.328 -0.003 0.000 1.064 332 H CA 0.794 56.826 56.048 -0.028 0.000 1.330 332 H CB 0.198 29.968 29.762 0.013 0.000 1.395 332 H HN 0.190 nan 8.280 nan 0.000 0.541 333 Y N 2.129 122.470 120.300 0.067 0.000 2.242 333 Y HA -0.219 4.327 4.550 -0.006 0.000 0.291 333 Y C 2.404 178.287 175.900 -0.029 0.000 1.137 333 Y CA 1.341 59.448 58.100 0.011 0.000 1.181 333 Y CB -0.013 38.450 38.460 0.006 0.000 0.989 333 Y HN 0.142 nan 8.280 nan 0.000 0.527 334 Q N -0.098 119.678 119.800 -0.039 0.000 2.050 334 Q HA -0.186 4.150 4.340 -0.007 0.000 0.202 334 Q C 2.327 178.221 176.000 -0.176 0.000 0.980 334 Q CA 2.165 57.920 55.803 -0.080 0.000 0.840 334 Q CB -0.244 28.518 28.738 0.040 0.000 0.898 334 Q HN 0.526 nan 8.270 nan 0.000 0.424 335 I N 0.584 120.950 120.570 -0.340 0.000 2.127 335 I HA -0.327 3.839 4.170 -0.007 0.000 0.241 335 I C 2.247 178.154 176.117 -0.350 0.000 1.075 335 I CA 1.291 62.201 61.300 -0.651 0.000 1.334 335 I CB -0.370 37.068 38.000 -0.936 0.000 1.040 335 I HN 0.222 nan 8.210 nan 0.000 0.405 336 I N 0.315 120.721 120.570 -0.272 0.000 2.151 336 I HA -0.330 3.836 4.170 -0.007 0.000 0.243 336 I C 2.597 178.600 176.117 -0.189 0.000 1.080 336 I CA 1.791 62.973 61.300 -0.197 0.000 1.339 336 I CB -0.649 37.251 38.000 -0.167 0.000 1.039 336 I HN 0.255 nan 8.210 nan 0.000 0.409 337 T N 1.126 115.518 114.554 -0.270 0.000 2.652 337 T HA -0.166 4.180 4.350 -0.007 0.000 0.267 337 T C 1.897 176.551 174.700 -0.077 0.000 1.039 337 T CA 1.619 63.596 62.100 -0.205 0.000 1.153 337 T CB -0.328 68.387 68.868 -0.255 0.000 0.863 337 T HN 0.221 nan 8.240 nan 0.000 0.428 338 I N 0.660 121.211 120.570 -0.031 0.000 2.099 338 I HA -0.172 3.994 4.170 -0.007 0.000 0.239 338 I C 2.373 178.513 176.117 0.039 0.000 1.066 338 I CA 1.387 62.719 61.300 0.053 0.000 1.324 338 I CB -0.444 37.659 38.000 0.171 0.000 1.037 338 I HN 0.185 nan 8.210 nan 0.000 0.401 339 L N 0.164 121.407 121.223 0.033 0.000 2.079 339 L HA -0.231 4.105 4.340 -0.007 0.000 0.210 339 L C 2.456 179.321 176.870 -0.009 0.000 1.081 339 L CA 1.302 56.155 54.840 0.022 0.000 0.752 339 L CB -0.464 41.602 42.059 0.011 0.000 0.896 339 L HN 0.316 nan 8.230 nan 0.000 0.433 340 L N -1.042 120.168 121.223 -0.022 0.000 2.291 340 L HA -0.130 4.206 4.340 -0.007 0.000 0.214 340 L C 2.323 179.184 176.870 -0.016 0.000 1.120 340 L CA 0.831 55.659 54.840 -0.020 0.000 0.799 340 L CB -0.349 41.693 42.059 -0.028 0.000 0.925 340 L HN 0.292 nan 8.230 nan 0.000 0.446 341 E N 0.486 120.678 120.200 -0.013 0.000 2.033 341 E HA -0.188 4.157 4.350 -0.007 0.000 0.189 341 E C 1.758 178.354 176.600 -0.007 0.000 0.979 341 E CA 1.232 57.628 56.400 -0.007 0.000 0.802 341 E CB 0.170 29.870 29.700 0.000 0.000 0.763 341 E HN 0.543 nan 8.360 nan 0.000 0.449 342 E N -0.953 119.245 120.200 -0.004 0.000 2.474 342 E HA 0.038 4.384 4.350 -0.007 0.000 0.195 342 E C 1.110 177.696 176.600 -0.023 0.000 1.039 342 E CA 0.152 56.546 56.400 -0.011 0.000 0.881 342 E CB 0.504 30.199 29.700 -0.007 0.000 0.970 342 E HN 0.108 nan 8.360 nan 0.000 0.486 343 c N -0.227 118.357 118.600 -0.026 0.000 3.919 343 c HA 0.552 5.118 4.570 -0.007 0.000 0.422 343 c C 0.877 174.940 174.090 -0.044 0.000 1.533 343 c CA 0.330 56.635 56.329 -0.041 0.000 2.014 343 c CB 0.652 43.132 42.510 -0.050 0.000 2.967 343 c HN 0.655 nan 8.230 nan 0.000 0.692 344 G N 0.000 108.781 108.800 -0.032 0.000 5.446 344 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 344 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 344 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 344 G HN 0.000 nan 8.290 nan 0.000 0.925