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 2r5w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYDISVFIGR FQPFHKGHLH NIIIALQNSK KVIINIGSCF NTPNIKNPFS DATA SEQUENCE FEQRKQMIES DLQVAGIDLD TVVIEPLADY FYQEQKWQDE LRKNVYKHAK DATA SEQUENCE NNNSIAIVGH IKDSSSYYIR 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 0.000 176.187 176.300 -0.189 0.000 1.140 1 M CA 0.000 55.211 55.300 -0.148 0.000 0.988 1 M CB 0.000 32.547 32.600 -0.088 0.000 1.302 2 Y N 2.277 122.562 120.300 -0.026 0.000 2.336 2 Y HA 0.190 4.736 4.550 -0.007 0.000 0.331 2 Y C 1.086 176.960 175.900 -0.043 0.000 1.211 2 Y CA 0.208 58.289 58.100 -0.032 0.000 1.346 2 Y CB 0.211 38.646 38.460 -0.042 0.000 1.271 2 Y HN 0.493 nan 8.280 nan 0.000 0.538 3 D N 0.827 121.302 120.400 0.125 0.000 2.117 3 D HA -0.026 4.610 4.640 -0.007 0.000 0.198 3 D C -0.103 176.209 176.300 0.020 0.000 0.982 3 D CA 1.721 55.748 54.000 0.045 0.000 0.828 3 D CB 0.254 41.069 40.800 0.024 0.000 0.967 3 D HN 0.169 nan 8.370 nan 0.000 0.464 4 I N 0.120 120.701 120.570 0.020 0.000 2.571 4 I HA 0.139 4.304 4.170 -0.007 0.000 0.289 4 I C -0.598 175.420 176.117 -0.164 0.000 1.115 4 I CA -0.590 60.657 61.300 -0.088 0.000 1.045 4 I CB 1.934 39.847 38.000 -0.144 0.000 1.238 4 I HN -0.178 nan 8.210 nan 0.000 0.424 5 S N 5.792 121.386 115.700 -0.177 0.000 2.501 5 S HA 0.796 5.262 4.470 -0.007 0.000 0.301 5 S C -0.741 173.741 174.600 -0.197 0.000 1.096 5 S CA -0.605 57.460 58.200 -0.226 0.000 1.063 5 S CB 2.276 65.364 63.200 -0.188 0.000 1.042 5 S HN 0.256 nan 8.310 nan 0.000 0.494 6 V N 3.756 123.544 119.914 -0.209 0.000 2.370 6 V HA 0.536 4.652 4.120 -0.007 0.000 0.283 6 V C -1.108 175.022 176.094 0.060 0.000 1.023 6 V CA -0.574 61.624 62.300 -0.169 0.000 0.857 6 V CB 0.748 32.333 31.823 -0.397 0.000 0.985 6 V HN 0.872 nan 8.190 nan 0.000 0.443 7 F N 6.437 126.350 119.950 -0.062 0.000 2.449 7 F HA 0.754 5.277 4.527 -0.007 0.000 0.342 7 F C -0.550 175.352 175.800 0.169 0.000 1.127 7 F CA -1.212 56.839 58.000 0.085 0.000 0.975 7 F CB 1.384 40.445 39.000 0.102 0.000 1.146 7 F HN 0.306 nan 8.300 nan 0.000 0.444 8 I N 4.763 125.253 120.570 -0.134 0.000 2.433 8 I HA 0.808 4.974 4.170 -0.007 0.000 0.292 8 I C 0.124 176.103 176.117 -0.229 0.000 1.001 8 I CA -0.247 61.015 61.300 -0.063 0.000 1.119 8 I CB 1.830 39.850 38.000 0.034 0.000 1.289 8 I HN 0.682 nan 8.210 nan 0.000 0.438 9 G N 4.107 112.662 108.800 -0.410 0.000 2.608 9 G HA2 0.441 4.397 3.960 -0.007 0.000 0.291 9 G HA3 0.441 4.397 3.960 -0.007 0.000 0.291 9 G C -0.200 174.140 174.900 -0.933 0.000 1.425 9 G CA -0.636 43.862 45.100 -1.003 0.000 0.787 9 G HN 0.450 nan 8.290 nan 0.000 0.484 10 R N -0.942 119.118 120.500 -0.734 0.000 2.090 10 R HA 0.241 4.577 4.340 -0.007 0.000 0.219 10 R C 0.237 176.387 176.300 -0.250 0.000 1.100 10 R CA 0.472 56.374 56.100 -0.330 0.000 0.991 10 R CB -0.273 29.962 30.300 -0.108 0.000 0.893 10 R HN 0.560 nan 8.270 nan 0.000 0.443 11 F N 1.130 121.035 119.950 -0.075 0.000 2.891 11 F HA -0.233 4.290 4.527 -0.007 0.000 0.272 11 F C -0.316 175.488 175.800 0.005 0.000 1.004 11 F CA 0.099 58.009 58.000 -0.149 0.000 0.938 11 F CB -1.196 37.707 39.000 -0.162 0.000 0.939 11 F HN 0.150 nan 8.300 nan 0.000 0.833 12 Q N 0.895 120.793 119.800 0.164 0.000 2.815 12 Q HA 0.316 4.652 4.340 -0.007 0.000 0.329 12 Q C -2.232 173.867 176.000 0.165 0.000 1.037 12 Q CA -1.160 54.777 55.803 0.222 0.000 1.002 12 Q CB 1.622 30.456 28.738 0.160 0.000 1.274 12 Q HN 0.216 nan 8.270 nan 0.000 0.452 13 P HA 0.302 nan 4.420 nan 0.000 0.289 13 P C -0.423 176.896 177.300 0.032 0.000 1.300 13 P CA -0.863 62.236 63.100 -0.002 0.000 0.828 13 P CB 1.014 32.584 31.700 -0.217 0.000 1.235 14 F N 1.754 121.631 119.950 -0.121 0.000 2.572 14 F HA 0.197 4.720 4.527 -0.007 0.000 0.370 14 F C 0.752 176.544 175.800 -0.014 0.000 1.103 14 F CA 1.246 59.212 58.000 -0.057 0.000 1.286 14 F CB -0.001 38.865 39.000 -0.222 0.000 1.105 14 F HN 0.413 nan 8.300 nan 0.000 0.583 15 H N 2.511 121.466 119.070 -0.193 0.000 2.931 15 H HA 0.446 4.998 4.556 -0.007 0.000 0.331 15 H C 0.488 175.494 175.328 -0.538 0.000 1.273 15 H CA -1.295 54.511 56.048 -0.404 0.000 1.171 15 H CB 0.599 30.092 29.762 -0.449 0.000 1.898 15 H HN 0.456 nan 8.280 nan 0.000 0.562 16 K N -0.041 120.172 120.400 -0.312 0.000 2.074 16 K HA -0.150 4.166 4.320 -0.007 0.000 0.209 16 K C 2.066 178.658 176.600 -0.015 0.000 1.048 16 K CA 1.835 57.993 56.287 -0.214 0.000 0.926 16 K CB -0.720 31.596 32.500 -0.307 0.000 0.713 16 K HN 0.788 nan 8.250 nan 0.000 0.444 17 G N 0.431 109.275 108.800 0.074 0.000 2.476 17 G HA2 -0.292 3.664 3.960 -0.007 0.000 0.218 17 G HA3 -0.292 3.664 3.960 -0.007 0.000 0.218 17 G C 1.038 176.023 174.900 0.142 0.000 1.164 17 G CA 1.459 46.706 45.100 0.244 0.000 0.768 17 G HN 0.459 nan 8.290 nan 0.000 0.560 18 H N -0.643 118.492 119.070 0.109 0.000 2.387 18 H HA -0.011 4.541 4.556 -0.007 0.000 0.299 18 H C 2.381 177.556 175.328 -0.254 0.000 1.090 18 H CA 0.956 56.880 56.048 -0.207 0.000 1.332 18 H CB -0.077 29.225 29.762 -0.767 0.000 1.386 18 H HN 0.295 nan 8.280 nan 0.000 0.516 19 L N 0.185 121.304 121.223 -0.173 0.000 2.046 19 L HA -0.206 4.130 4.340 -0.007 0.000 0.208 19 L C 2.348 179.245 176.870 0.046 0.000 1.077 19 L CA 1.827 56.677 54.840 0.016 0.000 0.747 19 L CB -0.696 41.409 42.059 0.076 0.000 0.896 19 L HN 0.429 nan 8.230 nan 0.000 0.432 20 H N -0.969 118.087 119.070 -0.023 0.000 2.389 20 H HA -0.116 4.435 4.556 -0.007 0.000 0.299 20 H C 1.751 177.061 175.328 -0.031 0.000 1.081 20 H CA 1.306 57.349 56.048 -0.008 0.000 1.345 20 H CB 0.312 30.094 29.762 0.034 0.000 1.393 20 H HN 0.431 nan 8.280 nan 0.000 0.520 21 N N 1.036 119.658 118.700 -0.130 0.000 2.094 21 N HA -0.155 4.580 4.740 -0.007 0.000 0.191 21 N C 2.167 177.429 175.510 -0.414 0.000 1.023 21 N CA 1.354 54.265 53.050 -0.232 0.000 0.857 21 N CB -0.336 38.116 38.487 -0.059 0.000 1.013 21 N HN 0.465 nan 8.380 nan 0.000 0.426 22 I N 0.897 121.181 120.570 -0.477 0.000 2.315 22 I HA -0.174 3.992 4.170 -0.007 0.000 0.248 22 I C 1.991 177.951 176.117 -0.261 0.000 1.117 22 I CA 0.694 61.715 61.300 -0.465 0.000 1.404 22 I CB -0.174 37.605 38.000 -0.368 0.000 1.071 22 I HN 0.018 nan 8.210 nan 0.000 0.419 23 I N 0.692 121.151 120.570 -0.185 0.000 2.202 23 I HA -0.282 3.884 4.170 -0.007 0.000 0.242 23 I C 2.462 178.491 176.117 -0.147 0.000 1.091 23 I CA 1.556 62.786 61.300 -0.116 0.000 1.368 23 I CB -0.382 37.610 38.000 -0.013 0.000 1.058 23 I HN 0.102 nan 8.210 nan 0.000 0.410 24 I N 1.191 121.611 120.570 -0.249 0.000 2.194 24 I HA -0.355 3.811 4.170 -0.007 0.000 0.246 24 I C 2.808 178.837 176.117 -0.147 0.000 1.093 24 I CA 1.605 62.779 61.300 -0.211 0.000 1.355 24 I CB -0.604 37.227 38.000 -0.283 0.000 1.046 24 I HN 0.240 nan 8.210 nan 0.000 0.413 25 A N 0.567 123.274 122.820 -0.188 0.000 1.972 25 A HA -0.114 4.202 4.320 -0.007 0.000 0.219 25 A C 2.245 179.759 177.584 -0.116 0.000 1.169 25 A CA 1.286 53.225 52.037 -0.164 0.000 0.635 25 A CB -0.649 18.204 19.000 -0.246 0.000 0.810 25 A HN 0.438 nan 8.150 nan 0.000 0.446 26 L N -0.371 120.783 121.223 -0.116 0.000 2.492 26 L HA -0.122 4.213 4.340 -0.007 0.000 0.223 26 L C 2.735 179.576 176.870 -0.048 0.000 1.132 26 L CA 1.041 55.832 54.840 -0.081 0.000 0.850 26 L CB -0.250 41.758 42.059 -0.086 0.000 0.966 26 L HN 0.717 nan 8.230 nan 0.000 0.454 27 Q N -1.309 118.465 119.800 -0.043 0.000 2.259 27 Q HA -0.020 4.316 4.340 -0.007 0.000 0.201 27 Q C 1.219 177.220 176.000 0.002 0.000 0.938 27 Q CA 0.492 56.284 55.803 -0.019 0.000 0.872 27 Q CB -0.167 28.562 28.738 -0.015 0.000 0.971 27 Q HN 0.417 nan 8.270 nan 0.000 0.494 28 N N 1.292 119.997 118.700 0.009 0.000 2.521 28 N HA 0.001 4.736 4.740 -0.007 0.000 0.188 28 N C -0.011 175.584 175.510 0.140 0.000 1.146 28 N CA 0.873 53.967 53.050 0.074 0.000 0.893 28 N CB 0.523 39.054 38.487 0.074 0.000 0.975 28 N HN 0.388 nan 8.380 nan 0.000 0.451 29 S N -1.531 114.205 115.700 0.061 0.000 2.611 29 S HA 0.335 4.800 4.470 -0.007 0.000 0.268 29 S C 0.190 174.792 174.600 0.004 0.000 1.156 29 S CA -0.891 57.349 58.200 0.066 0.000 0.817 29 S CB 2.117 65.349 63.200 0.053 0.000 1.122 29 S HN -0.164 nan 8.310 nan 0.000 0.466 30 K N 0.189 120.589 120.400 0.000 0.000 2.128 30 K HA 0.234 4.549 4.320 -0.007 0.000 0.202 30 K C 0.381 176.954 176.600 -0.046 0.000 1.050 30 K CA 0.619 56.893 56.287 -0.023 0.000 0.966 30 K CB 0.028 32.517 32.500 -0.018 0.000 0.759 30 K HN 0.567 nan 8.250 nan 0.000 0.454 31 K N 1.223 121.588 120.400 -0.057 0.000 2.427 31 K HA 0.235 4.551 4.320 -0.007 0.000 0.252 31 K C -1.685 174.849 176.600 -0.109 0.000 0.931 31 K CA -0.424 55.811 56.287 -0.086 0.000 0.793 31 K CB 2.408 34.857 32.500 -0.086 0.000 1.211 31 K HN -0.184 nan 8.250 nan 0.000 0.426 32 V N 6.463 126.301 119.914 -0.127 0.000 2.427 32 V HA 0.465 4.580 4.120 -0.007 0.000 0.286 32 V C -0.668 175.341 176.094 -0.141 0.000 1.034 32 V CA -0.668 61.552 62.300 -0.133 0.000 0.893 32 V CB 1.055 32.789 31.823 -0.149 0.000 0.982 32 V HN 0.675 nan 8.190 nan 0.000 0.452 33 I N 7.991 128.483 120.570 -0.129 0.000 2.307 33 I HA 0.413 4.579 4.170 -0.007 0.000 0.289 33 I C -0.185 175.926 176.117 -0.010 0.000 1.021 33 I CA -0.193 61.027 61.300 -0.133 0.000 1.224 33 I CB 1.272 39.174 38.000 -0.164 0.000 1.376 33 I HN 0.432 nan 8.210 nan 0.000 0.470 34 I N 6.775 127.359 120.570 0.024 0.000 2.312 34 I HA 0.205 4.370 4.170 -0.007 0.000 0.291 34 I C -0.033 176.172 176.117 0.147 0.000 1.031 34 I CA -0.213 61.181 61.300 0.157 0.000 1.293 34 I CB 0.365 38.429 38.000 0.106 0.000 1.403 34 I HN 0.549 nan 8.210 nan 0.000 0.484 35 N N 8.294 127.101 118.700 0.178 0.000 2.469 35 N HA 0.430 5.165 4.740 -0.007 0.000 0.253 35 N C -0.604 175.051 175.510 0.242 0.000 0.970 35 N CA -0.453 52.682 53.050 0.141 0.000 0.940 35 N CB 2.146 40.652 38.487 0.031 0.000 1.128 35 N HN 0.439 nan 8.380 nan 0.000 0.503 36 I N 1.423 122.158 120.570 0.275 0.000 2.337 36 I HA 0.176 4.342 4.170 -0.007 0.000 0.291 36 I C 1.391 177.591 176.117 0.138 0.000 1.046 36 I CA -0.524 60.962 61.300 0.310 0.000 1.324 36 I CB 0.741 39.005 38.000 0.439 0.000 1.409 36 I HN 0.355 nan 8.210 nan 0.000 0.494 37 G N 3.215 112.083 108.800 0.113 0.000 2.569 37 G HA2 0.269 4.225 3.960 -0.007 0.000 0.249 37 G HA3 0.269 4.225 3.960 -0.007 0.000 0.249 37 G C 0.213 175.149 174.900 0.060 0.000 1.216 37 G CA -0.304 44.879 45.100 0.137 0.000 0.845 37 G HN 0.710 nan 8.290 nan 0.000 0.568 38 S N -1.403 114.324 115.700 0.046 0.000 3.625 38 S HA -0.187 4.279 4.470 -0.007 0.000 0.426 38 S C 0.396 174.944 174.600 -0.088 0.000 0.884 38 S CA 0.409 58.601 58.200 -0.014 0.000 1.322 38 S CB -1.974 61.259 63.200 0.055 0.000 0.905 38 S HN 0.830 nan 8.310 nan 0.000 0.586 39 C N 0.715 119.859 119.300 -0.260 0.000 2.401 39 C HA 0.747 5.203 4.460 -0.007 0.000 0.356 39 C C 1.265 175.970 174.990 -0.474 0.000 1.192 39 C CA -0.447 58.234 59.018 -0.562 0.000 2.028 39 C CB -0.164 26.814 27.740 -1.271 0.000 2.344 39 C HN 0.916 nan 8.230 nan 0.000 0.525 40 F N 0.140 120.087 119.950 -0.004 0.000 3.018 40 F HA -0.182 4.340 4.527 -0.008 0.000 0.287 40 F C 0.386 176.144 175.800 -0.070 0.000 0.813 40 F CA 0.062 58.030 58.000 -0.053 0.000 1.209 40 F CB -1.827 37.101 39.000 -0.120 0.000 1.321 40 F HN 0.654 nan 8.300 nan 0.000 0.477 41 N N 0.122 118.868 118.700 0.076 0.000 2.432 41 N HA 0.421 5.156 4.740 -0.007 0.000 0.292 41 N C 0.171 175.730 175.510 0.082 0.000 1.193 41 N CA -0.485 52.602 53.050 0.062 0.000 0.878 41 N CB 1.095 39.611 38.487 0.049 0.000 1.252 41 N HN -0.099 nan 8.380 nan 0.000 0.520 42 T N 2.106 116.706 114.554 0.077 0.000 2.932 42 T HA 0.161 4.506 4.350 -0.007 0.000 0.312 42 T C -2.229 172.521 174.700 0.083 0.000 1.071 42 T CA -0.427 61.723 62.100 0.083 0.000 1.128 42 T CB 0.034 68.941 68.868 0.065 0.000 0.984 42 T HN 0.282 nan 8.240 nan 0.000 0.549 43 P HA 0.152 nan 4.420 nan 0.000 0.264 43 P C -0.542 176.794 177.300 0.059 0.000 1.193 43 P CA -0.135 63.021 63.100 0.093 0.000 0.763 43 P CB 0.199 31.985 31.700 0.143 0.000 0.810 44 N N 1.037 119.766 118.700 0.048 0.000 2.697 44 N HA 0.319 5.054 4.740 -0.007 0.000 0.272 44 N C 0.881 176.411 175.510 0.033 0.000 1.381 44 N CA -1.052 52.016 53.050 0.029 0.000 0.797 44 N CB 0.445 38.959 38.487 0.044 0.000 1.523 44 N HN 0.188 nan 8.380 nan 0.000 0.518 45 I N -3.484 117.089 120.570 0.005 0.000 2.335 45 I HA -0.116 4.050 4.170 -0.007 0.000 0.251 45 I C 1.143 177.388 176.117 0.212 0.000 1.129 45 I CA 1.066 62.391 61.300 0.041 0.000 1.402 45 I CB -0.307 37.643 38.000 -0.084 0.000 1.069 45 I HN 0.301 nan 8.210 nan 0.000 0.424 46 K N 0.954 121.438 120.400 0.140 0.000 2.262 46 K HA 0.144 4.460 4.320 -0.007 0.000 0.200 46 K C 0.318 176.984 176.600 0.110 0.000 1.049 46 K CA 0.580 56.950 56.287 0.139 0.000 0.979 46 K CB -0.350 32.218 32.500 0.113 0.000 0.773 46 K HN 0.455 nan 8.250 nan 0.000 0.474 47 N N 1.963 120.713 118.700 0.084 0.000 2.886 47 N HA 0.123 4.859 4.740 -0.007 0.000 0.285 47 N C -2.182 173.317 175.510 -0.019 0.000 1.706 47 N CA -1.011 52.070 53.050 0.052 0.000 0.904 47 N CB 1.500 40.033 38.487 0.076 0.000 1.224 47 N HN -0.044 nan 8.380 nan 0.000 0.488 48 P HA -0.061 nan 4.420 nan 0.000 0.221 48 P C -0.106 176.911 177.300 -0.472 0.000 1.150 48 P CA 0.948 63.825 63.100 -0.370 0.000 0.800 48 P CB 0.179 31.495 31.700 -0.640 0.000 0.787 49 F N 0.335 120.342 119.950 0.095 0.000 2.458 49 F HA 0.334 4.857 4.527 -0.007 0.000 0.330 49 F C 1.536 177.376 175.800 0.066 0.000 1.082 49 F CA -1.120 56.908 58.000 0.047 0.000 0.995 49 F CB 1.001 39.943 39.000 -0.097 0.000 1.170 49 F HN -0.212 nan 8.300 nan 0.000 0.478 50 S N 1.883 117.751 115.700 0.279 0.000 2.634 50 S HA 0.161 4.626 4.470 -0.007 0.000 0.261 50 S C 0.842 175.530 174.600 0.146 0.000 1.271 50 S CA -0.521 57.796 58.200 0.194 0.000 0.985 50 S CB 0.488 63.815 63.200 0.212 0.000 0.968 50 S HN 0.632 nan 8.310 nan 0.000 0.568 51 F N 1.628 121.554 119.950 -0.040 0.000 2.069 51 F HA -0.075 4.448 4.527 -0.006 0.000 0.298 51 F C 2.357 178.130 175.800 -0.045 0.000 1.113 51 F CA 2.186 60.131 58.000 -0.092 0.000 1.214 51 F CB -0.745 38.136 39.000 -0.198 0.000 0.978 51 F HN 0.617 nan 8.300 nan 0.000 0.474 52 E N 0.412 120.510 120.200 -0.171 0.000 2.077 52 E HA -0.237 4.109 4.350 -0.007 0.000 0.193 52 E C 2.204 178.646 176.600 -0.263 0.000 0.989 52 E CA 1.596 57.836 56.400 -0.267 0.000 0.800 52 E CB -0.603 29.084 29.700 -0.020 0.000 0.746 52 E HN 0.649 nan 8.360 nan 0.000 0.452 53 Q N 0.010 119.717 119.800 -0.155 0.000 2.119 53 Q HA -0.045 4.291 4.340 -0.007 0.000 0.201 53 Q C 2.282 177.945 176.000 -0.562 0.000 0.972 53 Q CA 0.932 56.557 55.803 -0.297 0.000 0.847 53 Q CB -0.083 28.608 28.738 -0.079 0.000 0.903 53 Q HN 0.144 nan 8.270 nan 0.000 0.433 54 R N 0.568 120.837 120.500 -0.386 0.000 2.090 54 R HA -0.065 4.271 4.340 -0.007 0.000 0.228 54 R C 2.211 178.237 176.300 -0.457 0.000 1.110 54 R CA 0.949 56.827 56.100 -0.370 0.000 0.973 54 R CB -0.023 30.214 30.300 -0.105 0.000 0.869 54 R HN 0.094 nan 8.270 nan 0.000 0.440 55 K N 0.882 120.965 120.400 -0.528 0.000 1.985 55 K HA -0.213 4.102 4.320 -0.007 0.000 0.210 55 K C 2.200 178.525 176.600 -0.459 0.000 1.047 55 K CA 1.435 57.394 56.287 -0.546 0.000 0.932 55 K CB -0.030 32.032 32.500 -0.730 0.000 0.716 55 K HN 0.082 nan 8.250 nan 0.000 0.439 56 Q N 0.501 120.054 119.800 -0.412 0.000 2.062 56 Q HA -0.260 4.076 4.340 -0.007 0.000 0.209 56 Q C 2.113 177.887 176.000 -0.377 0.000 0.996 56 Q CA 2.376 57.982 55.803 -0.328 0.000 0.859 56 Q CB -0.156 28.425 28.738 -0.260 0.000 0.920 56 Q HN 0.428 nan 8.270 nan 0.000 0.415 57 M N -0.138 119.155 119.600 -0.512 0.000 2.080 57 M HA -0.228 4.248 4.480 -0.007 0.000 0.260 57 M C 2.282 178.261 176.300 -0.535 0.000 1.068 57 M CA 1.457 56.452 55.300 -0.508 0.000 1.109 57 M CB -0.359 31.857 32.600 -0.639 0.000 1.342 57 M HN 0.273 nan 8.290 nan 0.000 0.405 58 I N 0.007 120.161 120.570 -0.693 0.000 2.099 58 I HA -0.314 3.852 4.170 -0.007 0.000 0.239 58 I C 2.244 177.938 176.117 -0.705 0.000 1.066 58 I CA 1.621 62.300 61.300 -1.035 0.000 1.324 58 I CB -0.554 36.845 38.000 -1.001 0.000 1.037 58 I HN 0.328 nan 8.210 nan 0.000 0.401 59 E N 0.724 120.640 120.200 -0.474 0.000 2.048 59 E HA -0.290 4.055 4.350 -0.007 0.000 0.202 59 E C 2.252 178.699 176.600 -0.254 0.000 1.021 59 E CA 2.216 58.425 56.400 -0.319 0.000 0.825 59 E CB -0.258 29.293 29.700 -0.248 0.000 0.756 59 E HN 0.555 nan 8.360 nan 0.000 0.454 60 S N 0.915 116.476 115.700 -0.232 0.000 2.382 60 S HA -0.209 4.257 4.470 -0.007 0.000 0.228 60 S C 1.616 176.135 174.600 -0.136 0.000 1.027 60 S CA 1.563 59.671 58.200 -0.153 0.000 0.991 60 S CB -0.181 62.950 63.200 -0.115 0.000 0.823 60 S HN 0.098 nan 8.310 nan 0.000 0.469 61 D N 1.474 121.757 120.400 -0.195 0.000 2.144 61 D HA 0.065 4.700 4.640 -0.007 0.000 0.200 61 D C 1.930 178.176 176.300 -0.089 0.000 0.978 61 D CA 0.852 54.785 54.000 -0.111 0.000 0.833 61 D CB -0.335 40.410 40.800 -0.092 0.000 0.961 61 D HN 0.411 nan 8.370 nan 0.000 0.470 62 L N 0.312 121.426 121.223 -0.183 0.000 2.056 62 L HA -0.167 4.169 4.340 -0.007 0.000 0.207 62 L C 2.439 179.258 176.870 -0.085 0.000 1.078 62 L CA 1.012 55.775 54.840 -0.128 0.000 0.749 62 L CB -0.350 41.596 42.059 -0.190 0.000 0.901 62 L HN -0.012 nan 8.230 nan 0.000 0.433 63 Q N -0.616 119.127 119.800 -0.094 0.000 2.234 63 Q HA -0.146 4.189 4.340 -0.007 0.000 0.206 63 Q C 1.173 177.147 176.000 -0.044 0.000 0.980 63 Q CA 0.898 56.661 55.803 -0.067 0.000 0.869 63 Q CB -0.030 28.667 28.738 -0.068 0.000 0.912 63 Q HN 0.300 nan 8.270 nan 0.000 0.436 64 V N 0.089 119.981 119.914 -0.036 0.000 3.067 64 V HA 0.224 4.339 4.120 -0.007 0.000 0.388 64 V C 0.423 176.516 176.094 -0.001 0.000 1.330 64 V CA 0.699 62.990 62.300 -0.014 0.000 1.501 64 V CB -0.073 31.748 31.823 -0.004 0.000 1.382 64 V HN 0.302 nan 8.190 nan 0.000 0.532 65 A N 0.114 122.929 122.820 -0.008 0.000 2.377 65 A HA 0.457 4.773 4.320 -0.007 0.000 0.174 65 A C 1.514 179.095 177.584 -0.005 0.000 1.663 65 A CA 0.592 52.631 52.037 0.002 0.000 1.219 65 A CB 0.356 19.364 19.000 0.013 0.000 1.499 65 A HN 0.548 nan 8.150 nan 0.000 0.481 66 G N 0.621 109.412 108.800 -0.015 0.000 4.433 66 G HA2 0.479 4.435 3.960 -0.007 0.000 0.304 66 G HA3 0.479 4.435 3.960 -0.007 0.000 0.304 66 G C 0.132 175.012 174.900 -0.034 0.000 1.254 66 G CA -0.433 44.652 45.100 -0.024 0.000 0.999 66 G HN 0.299 nan 8.290 nan 0.000 0.576 67 I N 1.000 121.548 120.570 -0.037 0.000 3.384 67 I HA -0.231 3.935 4.170 -0.007 0.000 0.361 67 I C 0.814 176.896 176.117 -0.058 0.000 1.146 67 I CA 0.329 61.600 61.300 -0.049 0.000 1.572 67 I CB 0.358 38.323 38.000 -0.058 0.000 1.239 67 I HN 0.226 nan 8.210 nan 0.000 0.473 68 D N 6.373 126.740 120.400 -0.055 0.000 2.455 68 D HA 0.044 4.680 4.640 -0.007 0.000 0.241 68 D C 0.582 176.839 176.300 -0.072 0.000 1.138 68 D CA 0.284 54.250 54.000 -0.057 0.000 0.877 68 D CB 0.750 41.521 40.800 -0.049 0.000 1.187 68 D HN 0.389 nan 8.370 nan 0.000 0.451 69 L N 2.568 123.747 121.223 -0.073 0.000 2.640 69 L HA 0.159 4.495 4.340 -0.007 0.000 0.230 69 L C 1.164 177.986 176.870 -0.080 0.000 1.123 69 L CA -0.071 54.716 54.840 -0.087 0.000 0.900 69 L CB 0.101 42.105 42.059 -0.091 0.000 1.146 69 L HN 0.451 nan 8.230 nan 0.000 0.484 70 D N -0.445 119.915 120.400 -0.066 0.000 2.289 70 D HA -0.074 4.561 4.640 -0.007 0.000 0.207 70 D C 1.721 177.979 176.300 -0.070 0.000 0.966 70 D CA 1.055 55.020 54.000 -0.059 0.000 0.868 70 D CB 0.334 41.107 40.800 -0.045 0.000 0.943 70 D HN 0.220 nan 8.370 nan 0.000 0.514 71 T N 0.692 115.201 114.554 -0.075 0.000 2.962 71 T HA 0.003 4.349 4.350 -0.007 0.000 0.270 71 T C 0.967 175.602 174.700 -0.108 0.000 1.088 71 T CA 0.473 62.523 62.100 -0.082 0.000 1.127 71 T CB 0.445 69.267 68.868 -0.076 0.000 0.883 71 T HN -0.089 nan 8.240 nan 0.000 0.493 72 V N 1.176 121.018 119.914 -0.121 0.000 2.540 72 V HA 0.622 4.737 4.120 -0.007 0.000 0.302 72 V C -0.567 175.427 176.094 -0.167 0.000 1.035 72 V CA -0.873 61.339 62.300 -0.146 0.000 0.873 72 V CB 2.215 33.947 31.823 -0.150 0.000 0.992 72 V HN -0.056 nan 8.190 nan 0.000 0.428 73 V N 6.133 125.923 119.914 -0.206 0.000 2.709 73 V HA 0.613 4.729 4.120 -0.007 0.000 0.308 73 V C -0.843 175.142 176.094 -0.182 0.000 1.062 73 V CA -0.398 61.747 62.300 -0.259 0.000 0.901 73 V CB 2.147 33.643 31.823 -0.545 0.000 1.003 73 V HN 0.777 nan 8.190 nan 0.000 0.425 74 I N 5.581 126.096 120.570 -0.092 0.000 2.436 74 I HA 0.601 4.767 4.170 -0.007 0.000 0.289 74 I C -0.579 175.646 176.117 0.180 0.000 1.010 74 I CA -0.402 60.910 61.300 0.020 0.000 1.098 74 I CB 1.826 39.802 38.000 -0.041 0.000 1.266 74 I HN 0.462 nan 8.210 nan 0.000 0.434 75 E N 7.123 127.448 120.200 0.209 0.000 2.317 75 E HA 0.483 4.828 4.350 -0.007 0.000 0.270 75 E C -2.688 173.930 176.600 0.030 0.000 0.885 75 E CA -1.879 54.629 56.400 0.179 0.000 0.760 75 E CB 2.613 32.383 29.700 0.116 0.000 1.227 75 E HN 0.196 nan 8.360 nan 0.000 0.434 76 P HA 0.428 nan 4.420 nan 0.000 0.284 76 P C -0.621 176.528 177.300 -0.253 0.000 1.258 76 P CA -0.505 62.173 63.100 -0.704 0.000 0.824 76 P CB 1.089 31.999 31.700 -1.317 0.000 1.038 77 L N 1.222 122.333 121.223 -0.186 0.000 2.386 77 L HA 0.698 5.033 4.340 -0.007 0.000 0.271 77 L C 0.529 177.391 176.870 -0.013 0.000 0.993 77 L CA -1.057 53.772 54.840 -0.020 0.000 0.819 77 L CB 2.011 44.101 42.059 0.052 0.000 1.294 77 L HN 0.363 nan 8.230 nan 0.000 0.414 78 A N 1.202 124.076 122.820 0.090 0.000 2.259 78 A HA 0.455 4.771 4.320 -0.007 0.000 0.278 78 A C -0.641 176.824 177.584 -0.199 0.000 1.107 78 A CA -0.506 51.486 52.037 -0.075 0.000 0.828 78 A CB 0.301 19.215 19.000 -0.143 0.000 1.111 78 A HN 0.684 nan 8.150 nan 0.000 0.498 79 D N -0.560 119.569 120.400 -0.451 0.000 2.255 79 D HA 0.436 5.072 4.640 -0.007 0.000 0.249 79 D C -1.393 174.369 176.300 -0.897 0.000 1.078 79 D CA 0.900 54.513 54.000 -0.644 0.000 0.896 79 D CB 0.806 40.973 40.800 -1.055 0.000 1.194 79 D HN 0.419 nan 8.370 nan 0.000 0.429 80 Y N 1.279 121.392 120.300 -0.312 0.000 2.497 80 Y HA 0.168 4.715 4.550 -0.006 0.000 0.333 80 Y C 0.820 176.579 175.900 -0.235 0.000 1.046 80 Y CA -0.567 57.433 58.100 -0.167 0.000 1.160 80 Y CB -0.091 38.433 38.460 0.107 0.000 1.123 80 Y HN 0.364 nan 8.280 nan 0.000 0.638 81 F N -1.096 118.634 119.950 -0.367 0.000 2.307 81 F HA -0.244 4.279 4.527 -0.008 0.000 0.301 81 F C 0.758 176.153 175.800 -0.676 0.000 1.076 81 F CA 1.347 58.854 58.000 -0.822 0.000 1.383 81 F CB -0.009 38.089 39.000 -1.503 0.000 1.055 81 F HN 0.451 nan 8.300 nan 0.000 0.526 82 Y N -1.408 119.023 120.300 0.217 0.000 2.500 82 Y HA 0.231 4.777 4.550 -0.008 0.000 0.246 82 Y C 0.180 176.170 175.900 0.150 0.000 1.146 82 Y CA -0.279 57.936 58.100 0.191 0.000 1.230 82 Y CB 0.295 38.901 38.460 0.243 0.000 1.214 82 Y HN -0.058 nan 8.280 nan 0.000 0.526 83 Q N 1.381 121.340 119.800 0.265 0.000 3.230 83 Q HA 0.089 4.425 4.340 -0.007 0.000 0.303 83 Q C 0.498 176.604 176.000 0.177 0.000 0.884 83 Q CA -0.146 55.773 55.803 0.194 0.000 0.859 83 Q CB 0.639 29.483 28.738 0.176 0.000 1.432 83 Q HN 0.576 nan 8.270 nan 0.000 0.403 84 E N -0.162 120.145 120.200 0.178 0.000 2.267 84 E HA -0.302 4.044 4.350 -0.007 0.000 0.197 84 E C 1.535 178.301 176.600 0.277 0.000 0.998 84 E CA 1.068 57.620 56.400 0.254 0.000 0.830 84 E CB 0.250 30.089 29.700 0.232 0.000 0.751 84 E HN 0.255 nan 8.360 nan 0.000 0.491 85 Q N 1.532 121.416 119.800 0.139 0.000 2.083 85 Q HA -0.072 4.263 4.340 -0.007 0.000 0.198 85 Q C 1.799 177.819 176.000 0.033 0.000 0.969 85 Q CA 1.703 57.552 55.803 0.076 0.000 0.838 85 Q CB 0.054 28.805 28.738 0.021 0.000 0.900 85 Q HN 0.273 nan 8.270 nan 0.000 0.436 86 K N -1.082 119.279 120.400 -0.065 0.000 2.032 86 K HA -0.200 4.116 4.320 -0.007 0.000 0.209 86 K C 1.848 178.286 176.600 -0.270 0.000 1.048 86 K CA 1.469 57.568 56.287 -0.314 0.000 0.927 86 K CB -0.498 31.573 32.500 -0.714 0.000 0.712 86 K HN 0.309 nan 8.250 nan 0.000 0.441 87 W N 2.361 123.558 121.300 -0.172 0.000 2.335 87 W HA -0.242 4.413 4.660 -0.009 0.000 0.311 87 W C 2.065 178.712 176.519 0.215 0.000 1.213 87 W CA 1.705 59.146 57.345 0.161 0.000 1.274 87 W CB -0.155 29.497 29.460 0.320 0.000 1.148 87 W HN 0.123 nan 8.180 nan 0.000 0.498 88 Q N -0.429 119.599 119.800 0.380 0.000 2.084 88 Q HA -0.215 4.120 4.340 -0.007 0.000 0.202 88 Q C 1.723 177.813 176.000 0.149 0.000 0.978 88 Q CA 1.835 57.846 55.803 0.347 0.000 0.844 88 Q CB -0.437 28.447 28.738 0.244 0.000 0.898 88 Q HN 0.186 nan 8.270 nan 0.000 0.426 89 D N 0.236 120.660 120.400 0.040 0.000 2.178 89 D HA -0.149 4.487 4.640 -0.007 0.000 0.201 89 D C 1.667 177.941 176.300 -0.044 0.000 0.980 89 D CA 0.952 54.944 54.000 -0.013 0.000 0.842 89 D CB 0.023 40.791 40.800 -0.053 0.000 0.948 89 D HN 0.241 nan 8.370 nan 0.000 0.472 90 E N 0.127 120.267 120.200 -0.099 0.000 2.122 90 E HA -0.058 4.288 4.350 -0.007 0.000 0.190 90 E C 2.195 178.712 176.600 -0.138 0.000 0.977 90 E CA 0.011 56.355 56.400 -0.093 0.000 0.820 90 E CB -0.495 29.178 29.700 -0.046 0.000 0.770 90 E HN 0.235 nan 8.360 nan 0.000 0.462 91 L N 1.835 122.888 121.223 -0.283 0.000 1.989 91 L HA -0.175 4.161 4.340 -0.007 0.000 0.211 91 L C 2.291 179.134 176.870 -0.046 0.000 1.071 91 L CA 1.850 56.516 54.840 -0.291 0.000 0.749 91 L CB -0.319 41.401 42.059 -0.566 0.000 0.890 91 L HN -0.076 nan 8.230 nan 0.000 0.431 92 R N -0.455 120.084 120.500 0.066 0.000 2.091 92 R HA -0.202 4.133 4.340 -0.007 0.000 0.238 92 R C 2.332 178.731 176.300 0.165 0.000 1.136 92 R CA 1.803 58.033 56.100 0.216 0.000 0.959 92 R CB -0.420 29.979 30.300 0.166 0.000 0.856 92 R HN 0.354 nan 8.270 nan 0.000 0.437 93 K N 0.475 120.919 120.400 0.072 0.000 2.001 93 K HA -0.180 4.136 4.320 -0.007 0.000 0.214 93 K C 1.890 178.542 176.600 0.087 0.000 1.050 93 K CA 1.966 58.294 56.287 0.069 0.000 0.934 93 K CB -0.144 32.368 32.500 0.020 0.000 0.718 93 K HN 0.107 nan 8.250 nan 0.000 0.443 94 N N 0.190 118.918 118.700 0.046 0.000 2.061 94 N HA -0.167 4.568 4.740 -0.007 0.000 0.193 94 N C 1.783 177.354 175.510 0.101 0.000 1.030 94 N CA 1.356 54.441 53.050 0.059 0.000 0.856 94 N CB -0.575 37.920 38.487 0.014 0.000 1.023 94 N HN -0.014 nan 8.380 nan 0.000 0.424 95 V N 0.183 120.136 119.914 0.064 0.000 2.307 95 V HA -0.214 3.901 4.120 -0.007 0.000 0.245 95 V C 1.957 178.097 176.094 0.077 0.000 1.045 95 V CA 1.275 63.578 62.300 0.006 0.000 1.024 95 V CB -0.765 30.940 31.823 -0.196 0.000 0.651 95 V HN 0.251 nan 8.190 nan 0.000 0.449 96 Y N 1.209 121.528 120.300 0.032 0.000 2.241 96 Y HA -0.294 4.252 4.550 -0.006 0.000 0.286 96 Y C 2.609 178.482 175.900 -0.045 0.000 1.166 96 Y CA 2.189 60.302 58.100 0.023 0.000 1.203 96 Y CB -0.199 38.288 38.460 0.045 0.000 0.977 96 Y HN 0.169 nan 8.280 nan 0.000 0.529 97 K N -1.075 119.299 120.400 -0.043 0.000 2.103 97 K HA -0.210 4.106 4.320 -0.007 0.000 0.207 97 K C 1.078 177.392 176.600 -0.477 0.000 1.048 97 K CA 1.814 57.934 56.287 -0.279 0.000 0.930 97 K CB -0.223 32.055 32.500 -0.370 0.000 0.716 97 K HN 0.482 nan 8.250 nan 0.000 0.444 98 H N -2.021 116.989 119.070 -0.100 0.000 2.652 98 H HA 0.303 4.855 4.556 -0.007 0.000 0.274 98 H C -0.516 174.728 175.328 -0.140 0.000 1.021 98 H CA 0.449 56.431 56.048 -0.109 0.000 1.187 98 H CB 1.234 30.942 29.762 -0.090 0.000 1.505 98 H HN 0.133 nan 8.280 nan 0.000 0.530 99 A N 1.592 124.342 122.820 -0.118 0.000 2.969 99 A HA 0.337 4.653 4.320 -0.007 0.000 0.303 99 A C 0.057 177.504 177.584 -0.229 0.000 1.198 99 A CA -0.769 51.192 52.037 -0.128 0.000 0.819 99 A CB 0.192 19.134 19.000 -0.097 0.000 1.385 99 A HN 0.350 nan 8.150 nan 0.000 0.479 100 K N 0.014 120.243 120.400 -0.286 0.000 2.895 100 K HA 0.301 4.617 4.320 -0.007 0.000 0.200 100 K C -0.552 175.957 176.600 -0.152 0.000 1.133 100 K CA -0.421 55.651 56.287 -0.359 0.000 1.060 100 K CB 0.388 32.391 32.500 -0.829 0.000 0.735 100 K HN 0.229 nan 8.250 nan 0.000 0.451 101 N N 2.130 120.779 118.700 -0.084 0.000 2.791 101 N HA 0.082 4.818 4.740 -0.007 0.000 0.265 101 N C -1.013 174.491 175.510 -0.011 0.000 1.580 101 N CA -0.409 52.617 53.050 -0.041 0.000 0.809 101 N CB 0.854 39.314 38.487 -0.045 0.000 1.178 101 N HN 0.291 nan 8.380 nan 0.000 0.499 102 N N 2.371 121.078 118.700 0.011 0.000 2.220 102 N HA -0.147 4.589 4.740 -0.007 0.000 0.294 102 N C -0.540 174.987 175.510 0.028 0.000 1.243 102 N CA 0.804 53.874 53.050 0.033 0.000 0.936 102 N CB -0.026 38.493 38.487 0.053 0.000 1.228 102 N HN 0.442 nan 8.380 nan 0.000 0.527 103 N N 0.711 119.425 118.700 0.024 0.000 2.524 103 N HA 0.086 4.822 4.740 -0.007 0.000 0.283 103 N C -0.123 175.424 175.510 0.061 0.000 1.142 103 N CA -0.453 52.611 53.050 0.023 0.000 0.984 103 N CB 0.936 39.419 38.487 -0.007 0.000 1.155 103 N HN 0.292 nan 8.380 nan 0.000 0.467 104 S N 0.845 116.594 115.700 0.081 0.000 2.528 104 S HA 0.398 4.864 4.470 -0.007 0.000 0.277 104 S C 0.129 174.846 174.600 0.195 0.000 1.297 104 S CA -0.599 57.704 58.200 0.170 0.000 1.052 104 S CB 0.044 63.331 63.200 0.145 0.000 0.917 104 S HN 0.412 nan 8.310 nan 0.000 0.492 105 I N 2.069 122.732 120.570 0.155 0.000 2.436 105 I HA 0.629 4.795 4.170 -0.007 0.000 0.289 105 I C -0.040 175.958 176.117 -0.198 0.000 1.010 105 I CA -0.801 60.420 61.300 -0.131 0.000 1.098 105 I CB 1.774 39.484 38.000 -0.484 0.000 1.266 105 I HN 0.820 nan 8.210 nan 0.000 0.434 106 A N 7.268 129.786 122.820 -0.504 0.000 2.355 106 A HA 0.782 5.098 4.320 -0.007 0.000 0.317 106 A C -0.546 176.847 177.584 -0.317 0.000 1.094 106 A CA -0.596 51.129 52.037 -0.519 0.000 0.764 106 A CB 1.021 19.320 19.000 -1.170 0.000 1.230 106 A HN 0.671 nan 8.150 nan 0.000 0.448 107 I N 2.447 122.971 120.570 -0.077 0.000 2.416 107 I HA 0.205 4.371 4.170 -0.007 0.000 0.288 107 I C -0.007 176.038 176.117 -0.120 0.000 1.051 107 I CA -0.347 60.948 61.300 -0.008 0.000 1.375 107 I CB 1.384 39.542 38.000 0.263 0.000 1.407 107 I HN 0.367 nan 8.210 nan 0.000 0.516 108 V N 7.005 126.881 119.914 -0.064 0.000 2.348 108 V HA 0.575 4.690 4.120 -0.007 0.000 0.270 108 V C 0.433 176.610 176.094 0.138 0.000 1.037 108 V CA -0.122 62.143 62.300 -0.057 0.000 0.872 108 V CB 0.923 32.755 31.823 0.015 0.000 1.002 108 V HN 0.855 nan 8.190 nan 0.000 0.464 109 G N 6.158 114.919 108.800 -0.064 0.000 2.428 109 G HA2 0.330 4.285 3.960 -0.007 0.000 0.320 109 G HA3 0.330 4.285 3.960 -0.007 0.000 0.320 109 G C 0.527 175.623 174.900 0.326 0.000 1.098 109 G CA -0.023 45.259 45.100 0.302 0.000 0.984 109 G HN 1.036 nan 8.290 nan 0.000 0.444 110 H N 2.207 121.467 119.070 0.315 0.000 2.592 110 H HA 0.214 4.766 4.556 -0.007 0.000 0.265 110 H C 0.165 175.634 175.328 0.235 0.000 0.955 110 H CA -0.179 56.043 56.048 0.289 0.000 1.175 110 H CB 0.381 30.386 29.762 0.405 0.000 1.433 110 H HN 0.355 nan 8.280 nan 0.000 0.537 111 I N 1.589 122.033 120.570 -0.209 0.000 2.428 111 I HA 0.119 4.285 4.170 -0.007 0.000 0.296 111 I C 1.209 177.354 176.117 0.047 0.000 0.985 111 I CA -0.624 60.615 61.300 -0.102 0.000 1.260 111 I CB 2.046 39.936 38.000 -0.183 0.000 1.389 111 I HN -0.108 nan 8.210 nan 0.000 0.484 112 K N 2.666 123.088 120.400 0.037 0.000 2.128 112 K HA -0.019 4.296 4.320 -0.007 0.000 0.202 112 K C 1.187 177.791 176.600 0.006 0.000 1.050 112 K CA 1.394 57.711 56.287 0.051 0.000 0.966 112 K CB 0.085 32.611 32.500 0.043 0.000 0.759 112 K HN 0.564 nan 8.250 nan 0.000 0.454 113 D N -0.414 119.966 120.400 -0.033 0.000 2.277 113 D HA -0.020 4.615 4.640 -0.007 0.000 0.208 113 D C 1.365 177.589 176.300 -0.127 0.000 0.962 113 D CA 0.696 54.653 54.000 -0.071 0.000 0.865 113 D CB 0.057 40.809 40.800 -0.079 0.000 0.939 113 D HN 0.048 nan 8.370 nan 0.000 0.510 114 S N 0.174 115.780 115.700 -0.157 0.000 2.496 114 S HA -0.076 4.390 4.470 -0.007 0.000 0.224 114 S C 2.109 176.476 174.600 -0.388 0.000 0.996 114 S CA 0.663 58.656 58.200 -0.345 0.000 0.927 114 S CB 0.017 62.986 63.200 -0.386 0.000 0.774 114 S HN 0.376 nan 8.310 nan 0.000 0.524 115 S N 1.695 117.315 115.700 -0.133 0.000 2.359 115 S HA -0.121 4.345 4.470 -0.007 0.000 0.224 115 S C 1.981 176.386 174.600 -0.325 0.000 1.035 115 S CA 1.628 59.724 58.200 -0.172 0.000 1.018 115 S CB -0.734 62.452 63.200 -0.023 0.000 0.876 115 S HN 0.354 nan 8.310 nan 0.000 0.448 116 S N 0.706 116.292 115.700 -0.189 0.000 2.356 116 S HA -0.061 4.405 4.470 -0.007 0.000 0.223 116 S C 1.546 176.084 174.600 -0.104 0.000 1.032 116 S CA 1.296 59.414 58.200 -0.137 0.000 1.005 116 S CB -0.761 62.393 63.200 -0.077 0.000 0.867 116 S HN 0.650 nan 8.310 nan 0.000 0.449 117 Y N 1.345 121.501 120.300 -0.239 0.000 2.114 117 Y HA -0.293 4.252 4.550 -0.008 0.000 0.282 117 Y C 1.926 177.779 175.900 -0.077 0.000 1.165 117 Y CA 1.601 59.569 58.100 -0.219 0.000 1.148 117 Y CB -0.826 37.434 38.460 -0.333 0.000 0.972 117 Y HN 0.397 nan 8.280 nan 0.000 0.504 118 Y N -0.873 119.436 120.300 0.015 0.000 2.181 118 Y HA -0.251 4.295 4.550 -0.008 0.000 0.288 118 Y C 2.533 178.439 175.900 0.011 0.000 1.146 118 Y CA 0.959 59.139 58.100 0.133 0.000 1.164 118 Y CB -0.373 38.277 38.460 0.316 0.000 0.982 118 Y HN 0.083 nan 8.280 nan 0.000 0.515 119 I N 0.143 120.704 120.570 -0.016 0.000 2.208 119 I HA -0.323 3.842 4.170 -0.007 0.000 0.245 119 I C 2.230 178.302 176.117 -0.075 0.000 1.097 119 I CA 1.529 62.797 61.300 -0.055 0.000 1.363 119 I CB -0.277 37.632 38.000 -0.152 0.000 1.051 119 I HN 0.181 nan 8.210 nan 0.000 0.413 120 R N -0.346 120.065 120.500 -0.148 0.000 2.093 120 R HA -0.001 4.334 4.340 -0.007 0.000 0.224 120 R C 2.383 178.492 176.300 -0.319 0.000 1.101 120 R CA 1.280 57.267 56.100 -0.189 0.000 0.979 120 R CB -0.242 29.959 30.300 -0.164 0.000 0.877 120 R HN 0.207 nan 8.270 nan 0.000 0.441 121 S N 0.107 115.493 115.700 -0.523 0.000 2.395 121 S HA 0.063 4.528 4.470 -0.007 0.000 0.225 121 S C 0.275 174.212 174.600 -1.105 0.000 1.027 121 S CA 0.794 58.431 58.200 -0.937 0.000 0.965 121 S CB 0.200 62.541 63.200 -1.431 0.000 0.812 121 S HN 0.149 nan 8.310 nan 0.000 0.482 122 F N 1.356 121.178 119.950 -0.214 0.000 2.542 122 F HA 0.360 4.883 4.527 -0.006 0.000 0.323 122 F C -2.018 173.623 175.800 -0.265 0.000 1.411 122 F CA -1.985 55.779 58.000 -0.393 0.000 1.124 122 F CB 1.075 39.759 39.000 -0.527 0.000 1.331 122 F HN 0.008 nan 8.300 nan 0.000 0.560 123 P HA -0.120 nan 4.420 nan 0.000 0.226 123 P C 0.825 178.121 177.300 -0.008 0.000 1.153 123 P CA 1.151 64.235 63.100 -0.026 0.000 0.777 123 P CB 0.366 32.035 31.700 -0.051 0.000 0.794 124 E N -1.250 118.875 120.200 -0.125 0.000 2.267 124 E HA -0.116 4.230 4.350 -0.007 0.000 0.197 124 E C 0.406 177.128 176.600 0.202 0.000 0.998 124 E CA 0.903 57.271 56.400 -0.054 0.000 0.830 124 E CB -0.347 29.233 29.700 -0.199 0.000 0.751 124 E HN 0.389 nan 8.360 nan 0.000 0.491 125 W N 0.851 122.239 121.300 0.147 0.000 2.706 125 W HA 0.375 5.032 4.660 -0.005 0.000 0.346 125 W C -0.061 176.541 176.519 0.139 0.000 1.071 125 W CA -1.530 55.889 57.345 0.123 0.000 1.206 125 W CB 0.438 29.950 29.460 0.086 0.000 1.413 125 W HN -0.234 nan 8.180 nan 0.000 0.542 126 D N 0.403 121.010 120.400 0.346 0.000 2.362 126 D HA 0.093 4.729 4.640 -0.007 0.000 0.242 126 D C -1.039 175.408 176.300 0.244 0.000 1.132 126 D CA 0.202 54.357 54.000 0.258 0.000 0.907 126 D CB 0.825 41.775 40.800 0.249 0.000 1.195 126 D HN 0.264 nan 8.370 nan 0.000 0.429 127 Y N 1.033 121.413 120.300 0.133 0.000 2.331 127 Y HA 0.451 4.997 4.550 -0.007 0.000 0.334 127 Y C -0.909 175.053 175.900 0.104 0.000 0.960 127 Y CA -0.731 57.448 58.100 0.132 0.000 1.130 127 Y CB 0.639 39.208 38.460 0.181 0.000 1.164 127 Y HN 0.229 nan 8.280 nan 0.000 0.458 128 I N 6.260 126.502 120.570 -0.546 0.000 2.330 128 I HA 0.407 4.573 4.170 -0.007 0.000 0.289 128 I C 0.559 176.328 176.117 -0.581 0.000 1.001 128 I CA -0.700 60.375 61.300 -0.375 0.000 1.193 128 I CB 1.391 39.268 38.000 -0.206 0.000 1.345 128 I HN 0.871 nan 8.210 nan 0.000 0.461 129 G N 5.849 114.486 108.800 -0.271 0.000 2.353 129 G HA2 0.497 4.453 3.960 -0.007 0.000 0.284 129 G HA3 0.497 4.453 3.960 -0.007 0.000 0.284 129 G C -0.316 174.592 174.900 0.014 0.000 1.172 129 G CA -0.298 44.771 45.100 -0.051 0.000 0.854 129 G HN 0.492 nan 8.290 nan 0.000 0.485 130 V N 1.453 121.408 119.914 0.068 0.000 2.325 130 V HA 0.372 4.488 4.120 -0.007 0.000 0.280 130 V C -0.450 175.718 176.094 0.122 0.000 1.016 130 V CA -1.397 60.957 62.300 0.089 0.000 0.818 130 V CB 1.241 33.122 31.823 0.098 0.000 1.019 130 V HN 0.734 nan 8.190 nan 0.000 0.434 131 D N 4.024 124.471 120.400 0.079 0.000 2.344 131 D HA 0.105 4.741 4.640 -0.007 0.000 0.253 131 D C 0.054 176.374 176.300 0.033 0.000 1.255 131 D CA -0.145 53.889 54.000 0.057 0.000 0.894 131 D CB 0.534 41.348 40.800 0.023 0.000 1.067 131 D HN 0.547 nan 8.370 nan 0.000 0.492 132 N N 2.509 121.254 118.700 0.075 0.000 2.288 132 N HA -0.039 4.697 4.740 -0.007 0.000 0.237 132 N C 0.860 176.369 175.510 -0.002 0.000 1.311 132 N CA -0.147 52.962 53.050 0.098 0.000 0.909 132 N CB 0.178 38.746 38.487 0.134 0.000 1.167 132 N HN 0.423 nan 8.380 nan 0.000 0.476 133 Y N 0.407 120.668 120.300 -0.064 0.000 2.522 133 Y HA -0.136 4.409 4.550 -0.007 0.000 0.222 133 Y C 1.582 177.343 175.900 -0.231 0.000 0.967 133 Y CA 1.173 59.188 58.100 -0.143 0.000 0.974 133 Y CB -0.184 38.169 38.460 -0.179 0.000 1.024 133 Y HN 0.393 nan 8.280 nan 0.000 0.500 134 K N 1.302 121.585 120.400 -0.196 0.000 2.117 134 K HA 0.113 4.429 4.320 -0.007 0.000 0.240 134 K C -0.851 175.457 176.600 -0.487 0.000 1.031 134 K CA -0.506 55.559 56.287 -0.369 0.000 0.909 134 K CB 0.095 32.313 32.500 -0.470 0.000 1.097 134 K HN 0.234 nan 8.250 nan 0.000 0.492 135 N N 1.368 119.859 118.700 -0.349 0.000 2.482 135 N HA 0.123 4.859 4.740 -0.007 0.000 0.242 135 N C -1.136 174.231 175.510 -0.239 0.000 1.100 135 N CA -0.062 52.855 53.050 -0.222 0.000 0.946 135 N CB -0.198 38.246 38.487 -0.072 0.000 1.227 135 N HN 0.297 nan 8.380 nan 0.000 0.508 136 F N 1.361 121.164 119.950 -0.246 0.000 2.566 136 F HA 0.129 4.651 4.527 -0.007 0.000 0.349 136 F C 1.367 177.196 175.800 0.049 0.000 1.245 136 F CA -0.889 56.854 58.000 -0.428 0.000 1.169 136 F CB -0.423 37.956 39.000 -1.036 0.000 1.470 136 F HN 0.205 nan 8.300 nan 0.000 0.634 137 N N 1.902 120.872 118.700 0.450 0.000 2.442 137 N HA 0.191 4.927 4.740 -0.007 0.000 0.265 137 N C 0.914 176.680 175.510 0.426 0.000 1.138 137 N CA 0.086 53.361 53.050 0.375 0.000 0.956 137 N CB 1.262 39.915 38.487 0.277 0.000 1.067 137 N HN 0.612 nan 8.380 nan 0.000 0.474 138 A N 3.400 126.419 122.820 0.333 0.000 1.897 138 A HA -0.099 4.217 4.320 -0.007 0.000 0.215 138 A C 2.036 179.756 177.584 0.226 0.000 1.181 138 A CA 1.475 53.678 52.037 0.277 0.000 0.620 138 A CB -0.533 18.607 19.000 0.234 0.000 0.821 138 A HN 0.723 nan 8.150 nan 0.000 0.443 139 T N 0.138 114.807 114.554 0.192 0.000 2.652 139 T HA -0.170 4.176 4.350 -0.007 0.000 0.267 139 T C 1.791 176.579 174.700 0.148 0.000 1.039 139 T CA 1.737 63.933 62.100 0.160 0.000 1.153 139 T CB -0.320 68.628 68.868 0.133 0.000 0.863 139 T HN 0.629 nan 8.240 nan 0.000 0.428 140 E N 0.032 120.327 120.200 0.159 0.000 2.085 140 E HA -0.122 4.224 4.350 -0.007 0.000 0.194 140 E C 1.910 178.546 176.600 0.060 0.000 0.994 140 E CA 1.005 57.481 56.400 0.126 0.000 0.801 140 E CB -0.288 29.514 29.700 0.171 0.000 0.743 140 E HN 0.485 nan 8.360 nan 0.000 0.453 141 F N 1.606 121.478 119.950 -0.131 0.000 2.134 141 F HA -0.180 4.343 4.527 -0.007 0.000 0.299 141 F C 2.339 178.026 175.800 -0.187 0.000 1.097 141 F CA 1.503 59.291 58.000 -0.353 0.000 1.264 141 F CB 0.100 38.693 39.000 -0.679 0.000 1.001 141 F HN -0.196 nan 8.300 nan 0.000 0.479 142 R N -0.357 120.183 120.500 0.067 0.000 2.092 142 R HA -0.136 4.200 4.340 -0.007 0.000 0.231 142 R C 2.295 178.416 176.300 -0.299 0.000 1.119 142 R CA 1.300 57.334 56.100 -0.110 0.000 0.970 142 R CB -0.310 29.997 30.300 0.012 0.000 0.864 142 R HN 0.330 nan 8.270 nan 0.000 0.440 143 Q N 0.607 120.379 119.800 -0.046 0.000 2.079 143 Q HA -0.118 4.218 4.340 -0.007 0.000 0.200 143 Q C 1.855 177.854 176.000 -0.003 0.000 0.974 143 Q CA 1.369 57.206 55.803 0.056 0.000 0.840 143 Q CB -0.039 28.755 28.738 0.094 0.000 0.898 143 Q HN 0.284 nan 8.270 nan 0.000 0.430 144 K N -0.214 120.138 120.400 -0.078 0.000 2.026 144 K HA -0.122 4.194 4.320 -0.007 0.000 0.208 144 K C 1.992 178.533 176.600 -0.097 0.000 1.048 144 K CA 0.905 57.134 56.287 -0.097 0.000 0.929 144 K CB -0.280 32.120 32.500 -0.165 0.000 0.713 144 K HN 0.054 nan 8.250 nan 0.000 0.439 145 F N 1.043 120.752 119.950 -0.403 0.000 2.120 145 F HA -0.262 4.261 4.527 -0.007 0.000 0.300 145 F C 1.614 177.406 175.800 -0.014 0.000 1.095 145 F CA 1.584 59.392 58.000 -0.319 0.000 1.249 145 F CB -0.466 38.252 39.000 -0.470 0.000 0.995 145 F HN 0.088 nan 8.300 nan 0.000 0.480 146 Y N -1.040 119.260 120.300 -0.000 0.000 2.583 146 Y HA -0.056 4.490 4.550 -0.007 0.000 0.293 146 Y C 1.222 177.066 175.900 -0.093 0.000 1.157 146 Y CA 0.430 58.445 58.100 -0.142 0.000 1.315 146 Y CB -0.486 37.909 38.460 -0.109 0.000 1.021 146 Y HN 0.041 nan 8.280 nan 0.000 0.536 147 N N -0.592 118.151 118.700 0.072 0.000 2.279 147 N HA 0.180 4.915 4.740 -0.007 0.000 0.226 147 N C 0.963 176.495 175.510 0.037 0.000 1.126 147 N CA 0.590 53.669 53.050 0.048 0.000 0.846 147 N CB 0.759 39.266 38.487 0.034 0.000 1.050 147 N HN 0.305 nan 8.380 nan 0.000 0.502 148 G N 0.344 109.170 108.800 0.043 0.000 2.157 148 G HA2 -0.258 3.697 3.960 -0.007 0.000 0.248 148 G HA3 -0.258 3.697 3.960 -0.007 0.000 0.248 148 G C -0.096 174.802 174.900 -0.003 0.000 0.979 148 G CA -0.166 44.944 45.100 0.017 0.000 0.650 148 G HN 0.280 nan 8.290 nan 0.000 0.529 149 I N 1.153 121.718 120.570 -0.009 0.000 2.382 149 I HA 0.460 4.626 4.170 -0.007 0.000 0.286 149 I C 0.423 176.510 176.117 -0.050 0.000 1.002 149 I CA -1.023 60.267 61.300 -0.017 0.000 1.135 149 I CB 1.604 39.583 38.000 -0.034 0.000 1.288 149 I HN -0.023 nan 8.210 nan 0.000 0.448 150 I N 5.084 125.639 120.570 -0.026 0.000 2.371 150 I HA 0.133 4.299 4.170 -0.007 0.000 0.290 150 I C 0.349 176.345 176.117 -0.202 0.000 1.028 150 I CA 0.011 61.202 61.300 -0.182 0.000 1.345 150 I CB 0.925 38.832 38.000 -0.155 0.000 1.407 150 I HN 0.538 nan 8.210 nan 0.000 0.501 151 S N 6.458 121.967 115.700 -0.318 0.000 2.443 151 S HA 0.083 4.549 4.470 -0.007 0.000 0.284 151 S C 1.098 175.803 174.600 0.175 0.000 1.206 151 S CA -0.586 57.626 58.200 0.020 0.000 1.074 151 S CB 0.522 63.790 63.200 0.113 0.000 0.963 151 S HN 0.532 nan 8.310 nan 0.000 0.501 152 K N 2.416 122.901 120.400 0.142 0.000 2.211 152 K HA -0.155 4.161 4.320 -0.007 0.000 0.203 152 K C 2.286 178.994 176.600 0.180 0.000 1.050 152 K CA 0.817 57.208 56.287 0.174 0.000 0.945 152 K CB -0.038 32.598 32.500 0.226 0.000 0.732 152 K HN 0.634 nan 8.250 nan 0.000 0.451 153 Q N 0.499 120.419 119.800 0.200 0.000 2.230 153 Q HA -0.149 4.186 4.340 -0.007 0.000 0.202 153 Q C 1.511 177.458 176.000 -0.087 0.000 0.963 153 Q CA 1.485 57.362 55.803 0.124 0.000 0.866 153 Q CB -0.486 28.360 28.738 0.181 0.000 0.931 153 Q HN 0.509 nan 8.270 nan 0.000 0.452 154 Y N 0.655 120.814 120.300 -0.235 0.000 2.286 154 Y HA 0.032 4.578 4.550 -0.007 0.000 0.293 154 Y C 1.399 177.057 175.900 -0.404 0.000 1.124 154 Y CA -0.066 57.667 58.100 -0.611 0.000 1.178 154 Y CB 0.152 38.355 38.460 -0.429 0.000 1.010 154 Y HN 0.047 nan 8.280 nan 0.000 0.536 155 M N -0.662 118.931 119.600 -0.010 0.000 2.252 155 M HA -0.111 4.365 4.480 -0.007 0.000 0.333 155 M C 1.106 177.430 176.300 0.040 0.000 1.111 155 M CA 0.104 55.414 55.300 0.016 0.000 1.140 155 M CB 0.238 32.879 32.600 0.068 0.000 1.538 155 M HN 0.321 nan 8.290 nan 0.000 0.448 156 C N 0.405 119.752 119.300 0.079 0.000 2.631 156 C HA -0.002 4.454 4.460 -0.007 0.000 0.283 156 C C 1.775 176.827 174.990 0.103 0.000 1.295 156 C CA 0.175 59.242 59.018 0.082 0.000 1.697 156 C CB -0.269 27.545 27.740 0.124 0.000 2.128 156 C HN 0.900 nan 8.230 nan 0.000 0.503 157 S N 1.507 117.289 115.700 0.137 0.000 2.563 157 S HA 0.028 4.494 4.470 -0.007 0.000 0.284 157 S C 0.929 175.627 174.600 0.163 0.000 1.331 157 S CA -0.019 58.256 58.200 0.125 0.000 1.047 157 S CB 0.140 63.413 63.200 0.121 0.000 0.859 157 S HN 0.520 nan 8.310 nan 0.000 0.514 158 N N 1.939 120.668 118.700 0.049 0.000 2.282 158 N HA 0.060 4.795 4.740 -0.007 0.000 0.185 158 N C -0.616 174.782 175.510 -0.187 0.000 1.099 158 N CA 0.100 53.149 53.050 -0.002 0.000 0.878 158 N CB 0.141 38.632 38.487 0.006 0.000 0.993 158 N HN 0.662 nan 8.380 nan 0.000 0.481 159 D N 1.219 121.509 120.400 -0.184 0.000 2.303 159 D HA 0.249 4.885 4.640 -0.007 0.000 0.236 159 D C -2.123 173.986 176.300 -0.319 0.000 1.068 159 D CA -2.151 51.710 54.000 -0.233 0.000 0.830 159 D CB 2.003 42.737 40.800 -0.111 0.000 1.109 159 D HN -0.149 nan 8.370 nan 0.000 0.496 160 P HA -0.040 nan 4.420 nan 0.000 0.239 160 P C 0.296 177.551 177.300 -0.074 0.000 1.184 160 P CA 0.566 63.469 63.100 -0.327 0.000 0.760 160 P CB 0.216 31.749 31.700 -0.278 0.000 0.884 161 K N -1.256 119.102 120.400 -0.070 0.000 2.358 161 K HA 0.280 4.595 4.320 -0.007 0.000 0.197 161 K C 0.574 177.173 176.600 -0.001 0.000 1.025 161 K CA 0.062 56.337 56.287 -0.021 0.000 1.104 161 K CB 0.592 33.076 32.500 -0.028 0.000 0.855 161 K HN 0.265 nan 8.250 nan 0.000 0.531 162 L N -0.695 120.528 121.223 0.000 0.000 2.354 162 L HA 0.581 4.917 4.340 -0.007 0.000 0.264 162 L C 0.710 177.619 176.870 0.065 0.000 1.008 162 L CA -0.549 54.303 54.840 0.020 0.000 0.819 162 L CB 1.968 44.027 42.059 -0.000 0.000 1.339 162 L HN 0.308 nan 8.230 nan 0.000 0.420 163 G N 0.768 109.596 108.800 0.046 0.000 2.553 163 G HA2 -0.317 3.639 3.960 -0.007 0.000 0.242 163 G HA3 -0.317 3.639 3.960 -0.007 0.000 0.242 163 G C 0.614 175.552 174.900 0.063 0.000 1.277 163 G CA 0.298 45.426 45.100 0.046 0.000 0.910 163 G HN 0.907 nan 8.290 nan 0.000 0.576 164 T N -2.412 112.171 114.554 0.048 0.000 3.023 164 T HA 0.051 4.397 4.350 -0.007 0.000 0.266 164 T C 1.897 176.675 174.700 0.129 0.000 1.093 164 T CA 1.916 64.025 62.100 0.016 0.000 1.129 164 T CB -0.146 68.654 68.868 -0.112 0.000 0.899 164 T HN 0.652 nan 8.240 nan 0.000 0.491 165 Y N 2.263 122.597 120.300 0.056 0.000 2.128 165 Y HA -0.204 4.342 4.550 -0.007 0.000 0.284 165 Y C 2.810 178.762 175.900 0.086 0.000 1.154 165 Y CA 1.739 59.887 58.100 0.079 0.000 1.149 165 Y CB -0.222 38.278 38.460 0.065 0.000 0.976 165 Y HN 0.335 nan 8.280 nan 0.000 0.505 166 N N -0.316 118.566 118.700 0.303 0.000 2.058 166 N HA -0.273 4.463 4.740 -0.007 0.000 0.191 166 N C 2.033 177.648 175.510 0.174 0.000 1.037 166 N CA 1.464 54.626 53.050 0.188 0.000 0.848 166 N CB -0.517 38.038 38.487 0.113 0.000 1.021 166 N HN 0.380 nan 8.380 nan 0.000 0.422 167 F N 1.937 121.911 119.950 0.041 0.000 2.065 167 F HA -0.187 4.336 4.527 -0.007 0.000 0.298 167 F C 2.269 178.111 175.800 0.069 0.000 1.112 167 F CA 1.478 59.481 58.000 0.005 0.000 1.212 167 F CB -0.384 38.539 39.000 -0.129 0.000 0.975 167 F HN 0.028 nan 8.300 nan 0.000 0.476 168 L N -0.811 120.559 121.223 0.245 0.000 2.017 168 L HA -0.244 4.092 4.340 -0.007 0.000 0.208 168 L C 2.390 179.448 176.870 0.312 0.000 1.073 168 L CA 1.784 56.776 54.840 0.254 0.000 0.745 168 L CB -1.368 40.730 42.059 0.066 0.000 0.894 168 L HN 0.143 nan 8.230 nan 0.000 0.432 169 T N -0.261 114.436 114.554 0.237 0.000 2.635 169 T HA -0.209 4.137 4.350 -0.007 0.000 0.267 169 T C 1.962 176.711 174.700 0.081 0.000 1.040 169 T CA 1.352 63.562 62.100 0.182 0.000 1.156 169 T CB -0.103 68.888 68.868 0.206 0.000 0.863 169 T HN 0.220 nan 8.240 nan 0.000 0.430 170 K N 0.114 120.538 120.400 0.040 0.000 2.148 170 K HA -0.008 4.308 4.320 -0.007 0.000 0.204 170 K C 2.030 178.602 176.600 -0.046 0.000 1.050 170 K CA 0.838 57.105 56.287 -0.034 0.000 0.942 170 K CB -0.470 31.978 32.500 -0.086 0.000 0.724 170 K HN 0.362 nan 8.250 nan 0.000 0.446 171 F N 1.916 121.761 119.950 -0.174 0.000 2.171 171 F HA -0.118 4.405 4.527 -0.007 0.000 0.300 171 F C 2.105 177.868 175.800 -0.062 0.000 1.090 171 F CA 1.224 59.178 58.000 -0.076 0.000 1.293 171 F CB -0.169 38.906 39.000 0.125 0.000 1.013 171 F HN -0.091 nan 8.300 nan 0.000 0.486 172 M N -0.225 119.278 119.600 -0.162 0.000 2.435 172 M HA -0.207 4.269 4.480 -0.007 0.000 0.262 172 M C 0.771 176.818 176.300 -0.423 0.000 1.065 172 M CA 1.322 56.154 55.300 -0.780 0.000 1.076 172 M CB -0.452 31.715 32.600 -0.722 0.000 1.403 172 M HN 0.037 nan 8.290 nan 0.000 0.454 173 D N 0.192 120.463 120.400 -0.215 0.000 2.339 173 D HA 0.026 4.661 4.640 -0.007 0.000 0.217 173 D C 0.963 177.199 176.300 -0.106 0.000 1.050 173 D CA 0.493 54.420 54.000 -0.122 0.000 0.856 173 D CB 0.003 40.754 40.800 -0.082 0.000 0.922 173 D HN 0.368 nan 8.370 nan 0.000 0.518 174 T N -1.753 112.697 114.554 -0.173 0.000 2.899 174 T HA 0.152 4.498 4.350 -0.007 0.000 0.284 174 T C 1.171 175.801 174.700 -0.117 0.000 1.004 174 T CA -0.572 61.420 62.100 -0.180 0.000 1.043 174 T CB 2.454 71.117 68.868 -0.342 0.000 1.013 174 T HN -0.301 nan 8.240 nan 0.000 0.518 175 Q N 0.843 120.593 119.800 -0.083 0.000 2.124 175 Q HA -0.066 4.270 4.340 -0.007 0.000 0.202 175 Q C 1.952 177.913 176.000 -0.064 0.000 0.977 175 Q CA 1.652 57.424 55.803 -0.051 0.000 0.850 175 Q CB -1.104 27.616 28.738 -0.030 0.000 0.901 175 Q HN 0.679 nan 8.270 nan 0.000 0.429 176 V N 0.198 120.053 119.914 -0.099 0.000 2.287 176 V HA -0.293 3.822 4.120 -0.007 0.000 0.248 176 V C 1.965 178.018 176.094 -0.069 0.000 1.053 176 V CA 2.138 64.404 62.300 -0.056 0.000 1.027 176 V CB -0.917 30.935 31.823 0.048 0.000 0.646 176 V HN 0.499 nan 8.190 nan 0.000 0.447 177 Y N 0.780 120.848 120.300 -0.387 0.000 2.151 177 Y HA -0.348 4.198 4.550 -0.007 0.000 0.284 177 Y C 2.731 178.583 175.900 -0.080 0.000 1.166 177 Y CA 2.309 60.301 58.100 -0.181 0.000 1.163 177 Y CB -0.144 38.148 38.460 -0.279 0.000 0.974 177 Y HN 0.298 nan 8.280 nan 0.000 0.511 178 Q N -0.318 119.427 119.800 -0.092 0.000 2.079 178 Q HA -0.202 4.134 4.340 -0.007 0.000 0.200 178 Q C 1.808 177.716 176.000 -0.154 0.000 0.974 178 Q CA 1.477 57.202 55.803 -0.130 0.000 0.840 178 Q CB -0.150 28.569 28.738 -0.032 0.000 0.898 178 Q HN 0.534 nan 8.270 nan 0.000 0.430 179 D N 0.758 121.097 120.400 -0.101 0.000 2.116 179 D HA -0.171 4.464 4.640 -0.007 0.000 0.193 179 D C 1.948 178.166 176.300 -0.136 0.000 0.998 179 D CA 1.101 55.059 54.000 -0.071 0.000 0.836 179 D CB -0.209 40.572 40.800 -0.032 0.000 0.951 179 D HN 0.217 nan 8.370 nan 0.000 0.449 180 L N 0.204 121.301 121.223 -0.210 0.000 2.027 180 L HA -0.127 4.209 4.340 -0.007 0.000 0.206 180 L C 2.626 179.140 176.870 -0.594 0.000 1.074 180 L CA 0.509 55.129 54.840 -0.367 0.000 0.745 180 L CB -0.450 41.424 42.059 -0.308 0.000 0.898 180 L HN -0.075 nan 8.230 nan 0.000 0.433 181 V N 0.344 119.902 119.914 -0.592 0.000 2.287 181 V HA -0.356 3.760 4.120 -0.007 0.000 0.248 181 V C 2.807 178.704 176.094 -0.329 0.000 1.053 181 V CA 2.015 64.018 62.300 -0.495 0.000 1.027 181 V CB -0.990 30.561 31.823 -0.454 0.000 0.646 181 V HN 0.504 nan 8.190 nan 0.000 0.447 182 A N -0.498 122.168 122.820 -0.256 0.000 1.883 182 A HA -0.312 4.004 4.320 -0.007 0.000 0.217 182 A C 2.295 179.632 177.584 -0.412 0.000 1.186 182 A CA 2.196 54.111 52.037 -0.205 0.000 0.624 182 A CB -0.605 18.360 19.000 -0.057 0.000 0.822 182 A HN 0.661 nan 8.150 nan 0.000 0.444 183 E N -0.304 119.656 120.200 -0.401 0.000 2.058 183 E HA -0.284 4.062 4.350 -0.007 0.000 0.194 183 E C 1.961 178.396 176.600 -0.275 0.000 0.997 183 E CA 1.513 57.647 56.400 -0.443 0.000 0.801 183 E CB -0.243 29.345 29.700 -0.187 0.000 0.746 183 E HN 0.613 nan 8.360 nan 0.000 0.450 184 N N 0.464 118.984 118.700 -0.300 0.000 2.149 184 N HA -0.156 4.580 4.740 -0.007 0.000 0.188 184 N C 1.532 176.978 175.510 -0.106 0.000 1.019 184 N CA 1.616 54.541 53.050 -0.208 0.000 0.857 184 N CB -0.097 38.200 38.487 -0.317 0.000 0.997 184 N HN 0.167 nan 8.380 nan 0.000 0.426 185 N N -0.594 118.030 118.700 -0.125 0.000 2.142 185 N HA -0.165 4.571 4.740 -0.007 0.000 0.186 185 N C 1.468 176.951 175.510 -0.045 0.000 1.023 185 N CA 0.783 53.791 53.050 -0.070 0.000 0.852 185 N CB -0.711 37.734 38.487 -0.069 0.000 0.998 185 N HN 0.410 nan 8.380 nan 0.000 0.424 186 Y N 1.932 122.118 120.300 -0.189 0.000 2.114 186 Y HA -0.238 4.308 4.550 -0.007 0.000 0.282 186 Y C 2.163 178.061 175.900 -0.004 0.000 1.165 186 Y CA 1.506 59.529 58.100 -0.128 0.000 1.148 186 Y CB -0.453 37.819 38.460 -0.314 0.000 0.972 186 Y HN -0.179 nan 8.280 nan 0.000 0.504 187 V N 0.566 120.436 119.914 -0.073 0.000 2.358 187 V HA -0.313 3.802 4.120 -0.007 0.000 0.246 187 V C 2.436 178.514 176.094 -0.026 0.000 1.047 187 V CA 2.137 64.400 62.300 -0.062 0.000 1.035 187 V CB -0.665 31.189 31.823 0.051 0.000 0.658 187 V HN 0.484 nan 8.190 nan 0.000 0.452 188 I N 0.236 120.794 120.570 -0.020 0.000 2.163 188 I HA -0.253 3.913 4.170 -0.007 0.000 0.243 188 I C 2.624 178.731 176.117 -0.017 0.000 1.085 188 I CA 1.950 63.252 61.300 0.003 0.000 1.347 188 I CB -0.280 37.723 38.000 0.004 0.000 1.044 188 I HN 0.366 nan 8.210 nan 0.000 0.408 189 E N 0.381 120.544 120.200 -0.062 0.000 2.152 189 E HA -0.263 4.083 4.350 -0.007 0.000 0.192 189 E C 2.050 178.589 176.600 -0.103 0.000 0.983 189 E CA 1.303 57.657 56.400 -0.077 0.000 0.818 189 E CB -0.410 29.245 29.700 -0.074 0.000 0.758 189 E HN 0.504 nan 8.360 nan 0.000 0.467 190 Y N 1.186 121.310 120.300 -0.295 0.000 2.133 190 Y HA -0.105 4.441 4.550 -0.007 0.000 0.287 190 Y C 1.826 177.745 175.900 0.031 0.000 1.134 190 Y CA 2.125 60.078 58.100 -0.243 0.000 1.133 190 Y CB 0.004 38.177 38.460 -0.478 0.000 0.987 190 Y HN -0.048 nan 8.280 nan 0.000 0.502 191 K N -0.106 120.403 120.400 0.181 0.000 2.209 191 K HA -0.220 4.095 4.320 -0.007 0.000 0.204 191 K C 2.291 178.946 176.600 0.091 0.000 1.048 191 K CA 1.249 57.655 56.287 0.197 0.000 0.940 191 K CB -0.185 32.417 32.500 0.170 0.000 0.729 191 K HN 0.284 nan 8.250 nan 0.000 0.451 192 R N 0.988 121.489 120.500 0.002 0.000 2.088 192 R HA -0.192 4.144 4.340 -0.007 0.000 0.232 192 R C 2.008 178.254 176.300 -0.090 0.000 1.136 192 R CA 1.538 57.616 56.100 -0.037 0.000 0.926 192 R CB -0.378 29.888 30.300 -0.057 0.000 0.837 192 R HN 0.002 nan 8.270 nan 0.000 0.429 193 L N -0.395 120.712 121.223 -0.193 0.000 2.054 193 L HA -0.268 4.067 4.340 -0.007 0.000 0.220 193 L C 2.165 178.827 176.870 -0.347 0.000 1.081 193 L CA 2.029 56.656 54.840 -0.354 0.000 0.780 193 L CB -1.063 40.651 42.059 -0.575 0.000 0.893 193 L HN 0.390 nan 8.230 nan 0.000 0.438 194 W N -1.722 119.491 121.300 -0.145 0.000 2.770 194 W HA -0.018 4.638 4.660 -0.006 0.000 0.256 194 W C 1.881 178.384 176.519 -0.026 0.000 1.291 194 W CA -0.428 56.880 57.345 -0.062 0.000 1.396 194 W CB 0.029 29.500 29.460 0.020 0.000 1.114 194 W HN 0.045 nan 8.180 nan 0.000 0.637 195 L N 0.410 121.733 121.223 0.166 0.000 2.549 195 L HA -0.113 4.223 4.340 -0.007 0.000 0.229 195 L C 1.655 178.544 176.870 0.032 0.000 1.158 195 L CA 1.224 56.117 54.840 0.089 0.000 0.842 195 L CB -1.407 40.678 42.059 0.044 0.000 0.952 195 L HN -0.093 nan 8.230 nan 0.000 0.452 196 K N 0.301 120.691 120.400 -0.016 0.000 2.773 196 K HA 0.251 4.567 4.320 -0.007 0.000 0.222 196 K C -0.080 176.497 176.600 -0.039 0.000 0.985 196 K CA 0.216 56.460 56.287 -0.073 0.000 1.126 196 K CB -0.174 32.221 32.500 -0.175 0.000 0.919 196 K HN 0.292 nan 8.250 nan 0.000 0.487 197 A N -0.519 122.311 122.820 0.015 0.000 2.582 197 A HA 0.336 4.651 4.320 -0.007 0.000 0.297 197 A C -2.382 175.215 177.584 0.021 0.000 1.059 197 A CA -1.177 50.894 52.037 0.058 0.000 0.705 197 A CB 0.866 19.978 19.000 0.186 0.000 1.279 197 A HN 0.061 nan 8.150 nan 0.000 0.404 198 P HA 0.019 nan 4.420 nan 0.000 0.217 198 P C -0.247 176.700 177.300 -0.589 0.000 1.148 198 P CA 1.643 64.587 63.100 -0.260 0.000 0.828 198 P CB -0.054 31.596 31.700 -0.084 0.000 0.783 199 F N -2.437 117.526 119.950 0.022 0.000 2.619 199 F HA 0.312 4.835 4.527 -0.007 0.000 0.308 199 F C 0.205 175.990 175.800 -0.024 0.000 1.097 199 F CA -1.340 56.656 58.000 -0.006 0.000 0.953 199 F CB 1.362 40.350 39.000 -0.020 0.000 1.287 199 F HN -0.569 nan 8.300 nan 0.000 0.446 200 K N 3.341 123.821 120.400 0.133 0.000 2.402 200 K HA 0.138 4.454 4.320 -0.007 0.000 0.279 200 K C -2.402 174.130 176.600 -0.114 0.000 1.082 200 K CA -1.051 55.235 56.287 -0.002 0.000 1.080 200 K CB -0.060 32.429 32.500 -0.019 0.000 0.899 200 K HN 0.164 nan 8.250 nan 0.000 0.469 201 P HA 0.144 nan 4.420 nan 0.000 0.297 201 P C -1.003 175.818 177.300 -0.798 0.000 1.342 201 P CA -0.686 62.111 63.100 -0.504 0.000 0.801 201 P CB 0.632 31.928 31.700 -0.674 0.000 0.920 202 N N 3.174 121.594 118.700 -0.467 0.000 2.359 202 N HA -0.003 4.733 4.740 -0.007 0.000 0.261 202 N C -0.127 175.132 175.510 -0.420 0.000 1.267 202 N CA 0.690 53.516 53.050 -0.373 0.000 0.864 202 N CB 0.092 38.483 38.487 -0.161 0.000 1.063 202 N HN 0.370 nan 8.380 nan 0.000 0.474 203 F N 0.441 120.383 119.950 -0.014 0.000 2.379 203 F HA 0.341 4.864 4.527 -0.007 0.000 0.332 203 F C 0.685 176.560 175.800 0.126 0.000 1.096 203 F CA -0.961 57.090 58.000 0.085 0.000 1.105 203 F CB 1.097 40.218 39.000 0.203 0.000 1.189 203 F HN 0.027 nan 8.300 nan 0.000 0.515 204 V N 1.731 121.877 119.914 0.387 0.000 2.378 204 V HA 0.478 4.594 4.120 -0.007 0.000 0.288 204 V C -0.165 176.077 176.094 0.246 0.000 1.016 204 V CA -0.651 61.818 62.300 0.281 0.000 0.840 204 V CB 1.413 33.370 31.823 0.224 0.000 0.994 204 V HN 0.912 nan 8.190 nan 0.000 0.431 205 T N 1.659 116.304 114.554 0.152 0.000 2.926 205 T HA 0.900 5.246 4.350 -0.007 0.000 0.289 205 T C -0.434 174.331 174.700 0.109 0.000 1.054 205 T CA -0.766 61.340 62.100 0.011 0.000 1.015 205 T CB 2.079 70.836 68.868 -0.186 0.000 1.167 205 T HN 0.892 nan 8.240 nan 0.000 0.526 206 V N -1.969 117.976 119.914 0.051 0.000 2.962 206 V HA 0.854 4.970 4.120 -0.007 0.000 0.313 206 V C -1.616 174.502 176.094 0.040 0.000 1.099 206 V CA -0.881 61.468 62.300 0.083 0.000 0.971 206 V CB 2.101 33.965 31.823 0.068 0.000 1.028 206 V HN 1.059 nan 8.190 nan 0.000 0.430 207 D N 1.008 121.437 120.400 0.048 0.000 2.570 207 D HA 0.764 5.400 4.640 -0.007 0.000 0.244 207 D C -0.934 175.399 176.300 0.054 0.000 1.178 207 D CA -0.278 53.730 54.000 0.013 0.000 0.881 207 D CB 2.566 43.320 40.800 -0.075 0.000 1.453 207 D HN 1.130 nan 8.370 nan 0.000 0.447 208 A N 1.187 124.036 122.820 0.047 0.000 2.343 208 A HA 0.569 4.885 4.320 -0.007 0.000 0.308 208 A C -1.188 176.461 177.584 0.107 0.000 1.092 208 A CA -0.628 51.501 52.037 0.153 0.000 0.751 208 A CB 1.091 20.113 19.000 0.038 0.000 1.203 208 A HN 0.497 nan 8.150 nan 0.000 0.452 209 L N 4.043 125.372 121.223 0.177 0.000 2.283 209 L HA 0.558 4.893 4.340 -0.007 0.000 0.281 209 L C -1.291 175.729 176.870 0.249 0.000 1.033 209 L CA -0.557 54.358 54.840 0.126 0.000 0.848 209 L CB 0.943 43.027 42.059 0.041 0.000 1.226 209 L HN 0.472 nan 8.230 nan 0.000 0.429 210 V N 6.310 126.351 119.914 0.211 0.000 2.384 210 V HA 0.443 4.559 4.120 -0.007 0.000 0.287 210 V C 0.195 176.505 176.094 0.360 0.000 1.020 210 V CA -0.441 62.039 62.300 0.300 0.000 0.850 210 V CB 1.652 33.584 31.823 0.181 0.000 0.987 210 V HN 0.513 nan 8.190 nan 0.000 0.436 211 I N 5.219 126.004 120.570 0.358 0.000 2.378 211 I HA 0.630 4.796 4.170 -0.007 0.000 0.291 211 I C -0.787 175.503 176.117 0.289 0.000 0.992 211 I CA -0.787 60.703 61.300 0.316 0.000 1.154 211 I CB 1.921 40.038 38.000 0.195 0.000 1.315 211 I HN 0.260 nan 8.210 nan 0.000 0.448 212 V N 5.323 125.326 119.914 0.148 0.000 2.638 212 V HA 0.321 4.436 4.120 -0.007 0.000 0.306 212 V C -0.051 176.013 176.094 -0.049 0.000 1.052 212 V CA -0.815 61.441 62.300 -0.074 0.000 0.885 212 V CB 1.821 33.291 31.823 -0.588 0.000 0.999 212 V HN 0.849 nan 8.190 nan 0.000 0.424 213 N N 3.191 121.917 118.700 0.043 0.000 2.699 213 N HA -0.210 4.526 4.740 -0.007 0.000 0.256 213 N C 0.217 175.840 175.510 0.189 0.000 0.993 213 N CA 1.332 54.435 53.050 0.088 0.000 0.759 213 N CB -0.904 37.593 38.487 0.018 0.000 0.906 213 N HN 0.987 nan 8.380 nan 0.000 0.541 214 D N -1.996 118.486 120.400 0.136 0.000 2.882 214 D HA -0.217 4.419 4.640 -0.007 0.000 0.229 214 D C -0.494 175.838 176.300 0.053 0.000 1.167 214 D CA 1.368 55.419 54.000 0.085 0.000 0.759 214 D CB -1.034 39.781 40.800 0.023 0.000 1.088 214 D HN 0.683 nan 8.370 nan 0.000 0.425 215 H N -1.000 118.113 119.070 0.070 0.000 2.524 215 H HA 0.631 5.183 4.556 -0.007 0.000 0.353 215 H C 0.409 175.921 175.328 0.307 0.000 1.136 215 H CA -0.573 55.575 56.048 0.166 0.000 1.193 215 H CB 1.169 31.040 29.762 0.182 0.000 1.558 215 H HN -0.028 nan 8.280 nan 0.000 0.515 216 I N 2.762 123.556 120.570 0.374 0.000 2.392 216 I HA 0.103 4.268 4.170 -0.007 0.000 0.295 216 I C -0.485 175.764 176.117 0.220 0.000 0.985 216 I CA -1.014 60.457 61.300 0.284 0.000 1.221 216 I CB 1.450 39.524 38.000 0.124 0.000 1.366 216 I HN 0.233 nan 8.210 nan 0.000 0.467 217 L N 7.861 129.081 121.223 -0.006 0.000 2.315 217 L HA 0.415 4.751 4.340 -0.007 0.000 0.283 217 L C -0.500 176.259 176.870 -0.185 0.000 1.089 217 L CA 0.717 55.282 54.840 -0.459 0.000 0.833 217 L CB 0.141 41.703 42.059 -0.828 0.000 1.170 217 L HN 0.524 nan 8.230 nan 0.000 0.442 218 M N 4.422 123.952 119.600 -0.116 0.000 2.591 218 M HA 0.483 4.958 4.480 -0.007 0.000 0.306 218 M C -1.184 175.232 176.300 0.193 0.000 1.190 218 M CA -0.937 54.412 55.300 0.081 0.000 0.889 218 M CB 2.404 35.110 32.600 0.178 0.000 1.728 218 M HN 0.257 nan 8.290 nan 0.000 0.458 219 V N 1.546 121.580 119.914 0.200 0.000 2.581 219 V HA 0.357 4.473 4.120 -0.007 0.000 0.303 219 V C -0.613 175.440 176.094 -0.068 0.000 1.041 219 V CA -0.480 61.862 62.300 0.071 0.000 0.907 219 V CB 2.113 33.924 31.823 -0.020 0.000 0.994 219 V HN 0.829 nan 8.190 nan 0.000 0.442 220 Q N 4.580 124.108 119.800 -0.455 0.000 2.241 220 Q HA 0.480 4.816 4.340 -0.007 0.000 0.254 220 Q C -0.524 175.189 176.000 -0.479 0.000 0.917 220 Q CA -0.728 54.543 55.803 -0.886 0.000 0.919 220 Q CB 1.151 28.963 28.738 -1.543 0.000 1.237 220 Q HN 0.621 nan 8.270 nan 0.000 0.434 221 R N 3.054 123.298 120.500 -0.427 0.000 2.265 221 R HA 0.099 4.435 4.340 -0.007 0.000 0.314 221 R C 0.647 176.774 176.300 -0.288 0.000 1.053 221 R CA -0.156 55.765 56.100 -0.299 0.000 0.931 221 R CB 0.899 31.037 30.300 -0.271 0.000 1.024 221 R HN 0.629 nan 8.270 nan 0.000 0.457 222 K N 1.696 121.956 120.400 -0.234 0.000 2.228 222 K HA 0.043 4.359 4.320 -0.007 0.000 0.202 222 K C 0.145 176.588 176.600 -0.262 0.000 1.051 222 K CA 0.786 56.944 56.287 -0.216 0.000 0.960 222 K CB 0.429 32.837 32.500 -0.153 0.000 0.743 222 K HN 0.630 nan 8.250 nan 0.000 0.458 223 A N 0.236 122.883 122.820 -0.289 0.000 2.485 223 A HA 0.459 4.774 4.320 -0.007 0.000 0.292 223 A C -1.186 176.109 177.584 -0.481 0.000 1.147 223 A CA -0.856 50.964 52.037 -0.362 0.000 0.750 223 A CB 0.540 19.410 19.000 -0.216 0.000 1.331 223 A HN 0.244 nan 8.150 nan 0.000 0.419 224 H N 0.954 119.734 119.070 -0.484 0.000 2.690 224 H HA 0.300 4.852 4.556 -0.007 0.000 0.365 224 H C -1.982 172.927 175.328 -0.697 0.000 1.142 224 H CA -0.641 54.987 56.048 -0.700 0.000 1.417 224 H CB 0.246 29.288 29.762 -1.201 0.000 1.446 224 H HN 0.500 nan 8.280 nan 0.000 0.599 225 P HA 0.124 nan 4.420 nan 0.000 0.276 225 P C 0.349 177.569 177.300 -0.134 0.000 1.261 225 P CA -0.227 62.795 63.100 -0.129 0.000 0.800 225 P CB 0.681 32.355 31.700 -0.044 0.000 1.066 226 G N -0.194 108.556 108.800 -0.083 0.000 2.246 226 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.273 226 G HA3 -0.270 3.686 3.960 -0.007 0.000 0.273 226 G C 0.230 175.022 174.900 -0.179 0.000 1.055 226 G CA 0.029 45.062 45.100 -0.113 0.000 0.851 226 G HN 0.703 nan 8.290 nan 0.000 0.500 227 K N 0.258 120.525 120.400 -0.222 0.000 2.524 227 K HA 0.197 4.513 4.320 -0.007 0.000 0.279 227 K C 1.036 177.488 176.600 -0.247 0.000 0.993 227 K CA 0.727 56.822 56.287 -0.320 0.000 1.030 227 K CB 0.115 32.331 32.500 -0.473 0.000 0.891 227 K HN 0.326 nan 8.250 nan 0.000 0.488 228 D N 0.659 120.886 120.400 -0.287 0.000 2.946 228 D HA -0.223 4.413 4.640 -0.007 0.000 0.202 228 D C -0.104 175.981 176.300 -0.359 0.000 1.068 228 D CA 0.998 54.813 54.000 -0.307 0.000 1.011 228 D CB -0.927 39.751 40.800 -0.203 0.000 1.105 228 D HN 0.387 nan 8.370 nan 0.000 0.425 229 L N -0.373 120.672 121.223 -0.295 0.000 2.439 229 L HA 0.368 4.704 4.340 -0.007 0.000 0.261 229 L C 0.738 177.397 176.870 -0.350 0.000 1.153 229 L CA -0.602 54.106 54.840 -0.219 0.000 0.808 229 L CB 0.345 42.344 42.059 -0.101 0.000 1.126 229 L HN -0.109 nan 8.230 nan 0.000 0.460 230 W N 1.049 122.322 121.300 -0.046 0.000 2.316 230 W HA 0.580 5.236 4.660 -0.007 0.000 0.321 230 W C 0.091 176.584 176.519 -0.044 0.000 1.203 230 W CA 0.014 57.338 57.345 -0.035 0.000 1.214 230 W CB 1.066 30.523 29.460 -0.004 0.000 1.169 230 W HN 0.467 nan 8.180 nan 0.000 0.561 231 A N 2.627 125.568 122.820 0.201 0.000 2.606 231 A HA 0.641 4.957 4.320 -0.007 0.000 0.293 231 A C -1.198 176.527 177.584 0.235 0.000 1.082 231 A CA -1.012 51.113 52.037 0.147 0.000 0.685 231 A CB 0.838 19.777 19.000 -0.101 0.000 1.284 231 A HN 0.595 nan 8.150 nan 0.000 0.408 232 L N 2.094 123.543 121.223 0.378 0.000 2.514 232 L HA 0.219 4.555 4.340 -0.007 0.000 0.280 232 L C -1.838 175.092 176.870 0.101 0.000 1.223 232 L CA -1.187 53.745 54.840 0.154 0.000 0.864 232 L CB 0.134 42.190 42.059 -0.006 0.000 1.118 232 L HN 0.456 nan 8.230 nan 0.000 0.494 233 P HA 0.227 nan 4.420 nan 0.000 0.267 233 P C -0.086 177.207 177.300 -0.010 0.000 1.205 233 P CA 0.139 63.227 63.100 -0.020 0.000 0.765 233 P CB 1.144 32.798 31.700 -0.077 0.000 0.828 234 G N 0.516 109.310 108.800 -0.010 0.000 2.322 234 G HA2 0.589 4.545 3.960 -0.007 0.000 0.295 234 G HA3 0.589 4.545 3.960 -0.007 0.000 0.295 234 G C -1.067 173.808 174.900 -0.041 0.000 1.369 234 G CA 0.040 45.132 45.100 -0.013 0.000 0.821 234 G HN 0.760 nan 8.290 nan 0.000 0.536 235 G N -1.695 107.062 108.800 -0.073 0.000 2.364 235 G HA2 0.550 4.506 3.960 -0.007 0.000 0.286 235 G HA3 0.550 4.506 3.960 -0.007 0.000 0.286 235 G C -1.450 173.344 174.900 -0.177 0.000 1.241 235 G CA -0.791 44.213 45.100 -0.160 0.000 0.887 235 G HN 0.770 nan 8.290 nan 0.000 0.484 236 F N 1.159 121.148 119.950 0.064 0.000 2.443 236 F HA 0.426 4.949 4.527 -0.007 0.000 0.353 236 F C 1.189 177.038 175.800 0.082 0.000 1.101 236 F CA -0.376 57.673 58.000 0.083 0.000 1.226 236 F CB 1.184 40.237 39.000 0.088 0.000 1.140 236 F HN 0.189 nan 8.300 nan 0.000 0.557 237 L N 4.497 125.874 121.223 0.256 0.000 2.455 237 L HA 0.116 4.452 4.340 -0.007 0.000 0.272 237 L C 0.035 177.016 176.870 0.185 0.000 1.174 237 L CA -0.245 54.698 54.840 0.172 0.000 0.869 237 L CB 0.390 42.523 42.059 0.123 0.000 1.130 237 L HN 0.572 nan 8.230 nan 0.000 0.474 238 E N 3.095 123.376 120.200 0.135 0.000 2.319 238 E HA 0.087 4.433 4.350 -0.007 0.000 0.268 238 E C 0.699 177.353 176.600 0.090 0.000 1.050 238 E CA -0.360 56.110 56.400 0.117 0.000 0.878 238 E CB 1.526 31.286 29.700 0.100 0.000 1.066 238 E HN 0.726 nan 8.360 nan 0.000 0.406 239 C N 0.966 120.317 119.300 0.085 0.000 2.437 239 C HA -0.107 4.349 4.460 -0.007 0.000 0.283 239 C C 1.245 176.267 174.990 0.052 0.000 1.424 239 C CA 0.874 59.934 59.018 0.069 0.000 1.782 239 C CB -0.757 27.024 27.740 0.070 0.000 1.833 239 C HN 0.657 nan 8.230 nan 0.000 0.532 240 D N 0.327 120.758 120.400 0.052 0.000 2.501 240 D HA 0.041 4.677 4.640 -0.007 0.000 0.224 240 D C 0.226 176.551 176.300 0.041 0.000 1.202 240 D CA 0.032 54.058 54.000 0.042 0.000 0.829 240 D CB -0.368 40.456 40.800 0.040 0.000 1.023 240 D HN 0.740 nan 8.370 nan 0.000 0.499 241 E N -0.338 119.888 120.200 0.044 0.000 2.312 241 E HA 0.433 4.778 4.350 -0.007 0.000 0.267 241 E C -0.334 176.283 176.600 0.029 0.000 0.894 241 E CA -0.941 55.485 56.400 0.043 0.000 0.773 241 E CB 1.318 31.052 29.700 0.056 0.000 1.241 241 E HN -0.025 nan 8.360 nan 0.000 0.432 242 T N -0.571 113.998 114.554 0.025 0.000 2.813 242 T HA 0.193 4.539 4.350 -0.007 0.000 0.297 242 T C 1.397 176.094 174.700 -0.005 0.000 1.036 242 T CA -0.502 61.601 62.100 0.006 0.000 1.044 242 T CB 0.476 69.350 68.868 0.011 0.000 0.993 242 T HN 0.555 nan 8.240 nan 0.000 0.535 243 I N 1.366 121.905 120.570 -0.051 0.000 2.163 243 I HA -0.178 3.988 4.170 -0.007 0.000 0.243 243 I C 2.959 179.072 176.117 -0.006 0.000 1.085 243 I CA 1.908 63.159 61.300 -0.082 0.000 1.347 243 I CB -0.788 37.078 38.000 -0.224 0.000 1.044 243 I HN 0.903 nan 8.210 nan 0.000 0.408 244 A N -0.231 122.598 122.820 0.015 0.000 1.933 244 A HA -0.277 4.039 4.320 -0.007 0.000 0.218 244 A C 2.245 179.879 177.584 0.084 0.000 1.175 244 A CA 1.667 53.742 52.037 0.063 0.000 0.628 244 A CB -0.620 18.416 19.000 0.060 0.000 0.814 244 A HN 0.472 nan 8.150 nan 0.000 0.444 245 Q N -0.735 119.108 119.800 0.072 0.000 2.061 245 Q HA -0.136 4.199 4.340 -0.007 0.000 0.204 245 Q C 2.439 178.487 176.000 0.080 0.000 0.984 245 Q CA 1.615 57.472 55.803 0.090 0.000 0.846 245 Q CB -0.392 28.394 28.738 0.080 0.000 0.902 245 Q HN 0.696 nan 8.270 nan 0.000 0.421 246 A N 0.634 123.490 122.820 0.060 0.000 1.933 246 A HA -0.177 4.139 4.320 -0.007 0.000 0.218 246 A C 2.013 179.619 177.584 0.037 0.000 1.175 246 A CA 1.121 53.191 52.037 0.055 0.000 0.628 246 A CB -0.661 18.369 19.000 0.050 0.000 0.814 246 A HN 0.339 nan 8.150 nan 0.000 0.444 247 I N -0.081 120.514 120.570 0.042 0.000 2.163 247 I HA -0.265 3.900 4.170 -0.007 0.000 0.243 247 I C 2.132 178.204 176.117 -0.075 0.000 1.085 247 I CA 1.096 62.420 61.300 0.040 0.000 1.347 247 I CB -0.260 37.827 38.000 0.144 0.000 1.044 247 I HN 0.260 nan 8.210 nan 0.000 0.408 248 I N 0.297 120.802 120.570 -0.109 0.000 2.353 248 I HA -0.196 3.970 4.170 -0.007 0.000 0.248 248 I C 2.615 178.565 176.117 -0.279 0.000 1.119 248 I CA 1.260 62.352 61.300 -0.346 0.000 1.417 248 I CB -1.231 36.630 38.000 -0.233 0.000 1.078 248 I HN 0.298 nan 8.210 nan 0.000 0.421 249 R N 1.050 121.536 120.500 -0.024 0.000 2.073 249 R HA -0.163 4.172 4.340 -0.007 0.000 0.234 249 R C 2.078 178.405 176.300 0.044 0.000 1.134 249 R CA 1.378 57.531 56.100 0.089 0.000 0.952 249 R CB 0.049 30.418 30.300 0.116 0.000 0.850 249 R HN 0.252 nan 8.270 nan 0.000 0.433 250 E N 0.859 121.058 120.200 -0.001 0.000 2.072 250 E HA -0.197 4.149 4.350 -0.007 0.000 0.191 250 E C 2.030 178.596 176.600 -0.057 0.000 0.985 250 E CA 0.875 57.271 56.400 -0.007 0.000 0.801 250 E CB -0.337 29.361 29.700 -0.005 0.000 0.750 250 E HN 0.264 nan 8.360 nan 0.000 0.452 251 L N 0.323 121.450 121.223 -0.160 0.000 2.013 251 L HA -0.176 4.160 4.340 -0.007 0.000 0.212 251 L C 2.235 178.996 176.870 -0.182 0.000 1.073 251 L CA 1.719 56.406 54.840 -0.255 0.000 0.753 251 L CB -0.728 41.044 42.059 -0.478 0.000 0.890 251 L HN 0.030 nan 8.230 nan 0.000 0.432 252 F N -0.183 119.698 119.950 -0.115 0.000 2.113 252 F HA -0.172 4.351 4.527 -0.007 0.000 0.297 252 F C 2.459 178.226 175.800 -0.056 0.000 1.103 252 F CA 1.118 59.059 58.000 -0.098 0.000 1.248 252 F CB -0.259 38.678 39.000 -0.104 0.000 0.999 252 F HN 0.146 nan 8.300 nan 0.000 0.475 253 E N 0.216 120.510 120.200 0.156 0.000 2.118 253 E HA -0.240 4.106 4.350 -0.007 0.000 0.195 253 E C 1.820 178.446 176.600 0.043 0.000 0.992 253 E CA 1.605 58.056 56.400 0.085 0.000 0.804 253 E CB -0.190 29.552 29.700 0.069 0.000 0.741 253 E HN 0.558 nan 8.360 nan 0.000 0.458 254 E N -0.855 119.355 120.200 0.017 0.000 2.276 254 E HA -0.041 4.304 4.350 -0.007 0.000 0.193 254 E C 1.792 178.377 176.600 -0.025 0.000 0.983 254 E CA 1.329 57.721 56.400 -0.013 0.000 0.861 254 E CB 0.462 30.143 29.700 -0.032 0.000 0.817 254 E HN 0.266 nan 8.360 nan 0.000 0.485 255 T N -2.944 111.598 114.554 -0.021 0.000 2.958 255 T HA 0.074 4.420 4.350 -0.007 0.000 0.256 255 T C 0.644 175.348 174.700 0.007 0.000 0.983 255 T CA -0.322 61.752 62.100 -0.044 0.000 0.924 255 T CB 0.194 68.991 68.868 -0.118 0.000 1.136 255 T HN -0.082 nan 8.240 nan 0.000 0.506 256 N N 1.377 120.119 118.700 0.069 0.000 2.708 256 N HA -0.142 4.593 4.740 -0.007 0.000 0.249 256 N C -0.041 175.536 175.510 0.111 0.000 1.097 256 N CA 0.592 53.697 53.050 0.091 0.000 0.710 256 N CB -1.573 36.937 38.487 0.037 0.000 1.032 256 N HN 0.722 nan 8.380 nan 0.000 0.551 257 I N 1.069 121.733 120.570 0.157 0.000 2.752 257 I HA -0.115 4.051 4.170 -0.007 0.000 0.289 257 I C 0.973 177.194 176.117 0.173 0.000 1.197 257 I CA 0.149 61.528 61.300 0.132 0.000 1.432 257 I CB 0.336 38.364 38.000 0.047 0.000 1.359 257 I HN 0.029 nan 8.210 nan 0.000 0.571 258 N N 8.256 127.029 118.700 0.122 0.000 3.050 258 N HA 0.320 5.056 4.740 -0.007 0.000 0.289 258 N C -1.460 174.104 175.510 0.090 0.000 1.209 258 N CA 0.109 53.215 53.050 0.094 0.000 1.154 258 N CB -0.377 38.165 38.487 0.091 0.000 1.444 258 N HN 0.508 nan 8.380 nan 0.000 0.529 259 L N -0.221 121.072 121.223 0.116 0.000 2.465 259 L HA 0.459 4.795 4.340 -0.007 0.000 0.257 259 L C 0.420 177.401 176.870 0.184 0.000 0.988 259 L CA -1.027 53.871 54.840 0.097 0.000 0.827 259 L CB 2.149 44.177 42.059 -0.052 0.000 1.397 259 L HN 0.178 nan 8.230 nan 0.000 0.410 260 T N -4.498 110.169 114.554 0.188 0.000 2.847 260 T HA 0.249 4.595 4.350 -0.007 0.000 0.279 260 T C 1.097 175.992 174.700 0.324 0.000 0.984 260 T CA -0.423 61.809 62.100 0.221 0.000 0.988 260 T CB 0.774 69.761 68.868 0.198 0.000 1.040 260 T HN 0.531 nan 8.240 nan 0.000 0.528 261 H N -0.163 119.076 119.070 0.281 0.000 2.319 261 H HA -0.096 4.456 4.556 -0.007 0.000 0.299 261 H C 2.171 177.606 175.328 0.178 0.000 1.092 261 H CA 2.127 58.340 56.048 0.274 0.000 1.302 261 H CB 0.136 30.030 29.762 0.219 0.000 1.373 261 H HN 0.818 nan 8.280 nan 0.000 0.497 262 E N 1.078 121.447 120.200 0.282 0.000 2.077 262 E HA -0.185 4.161 4.350 -0.007 0.000 0.193 262 E C 2.161 178.872 176.600 0.185 0.000 0.989 262 E CA 0.803 57.321 56.400 0.196 0.000 0.800 262 E CB 0.148 29.944 29.700 0.159 0.000 0.746 262 E HN 0.534 nan 8.360 nan 0.000 0.452 263 Q N 0.069 119.999 119.800 0.216 0.000 2.135 263 Q HA -0.184 4.151 4.340 -0.007 0.000 0.204 263 Q C 2.364 178.508 176.000 0.240 0.000 0.981 263 Q CA 1.330 57.285 55.803 0.253 0.000 0.856 263 Q CB -0.066 28.851 28.738 0.298 0.000 0.902 263 Q HN 0.337 nan 8.270 nan 0.000 0.425 264 L N -0.202 121.146 121.223 0.207 0.000 2.072 264 L HA -0.109 4.226 4.340 -0.007 0.000 0.205 264 L C 2.471 179.479 176.870 0.229 0.000 1.079 264 L CA 0.801 55.728 54.840 0.146 0.000 0.752 264 L CB -0.476 41.492 42.059 -0.152 0.000 0.906 264 L HN 0.193 nan 8.230 nan 0.000 0.436 265 A N 0.314 123.247 122.820 0.188 0.000 1.933 265 A HA -0.186 4.130 4.320 -0.007 0.000 0.218 265 A C 2.194 179.834 177.584 0.094 0.000 1.175 265 A CA 1.616 53.755 52.037 0.170 0.000 0.628 265 A CB -0.684 18.403 19.000 0.145 0.000 0.814 265 A HN 0.378 nan 8.150 nan 0.000 0.444 266 I N -0.331 120.276 120.570 0.062 0.000 2.315 266 I HA -0.205 3.961 4.170 -0.007 0.000 0.248 266 I C 2.793 178.849 176.117 -0.101 0.000 1.117 266 I CA 0.968 62.266 61.300 -0.004 0.000 1.404 266 I CB -0.255 37.756 38.000 0.017 0.000 1.071 266 I HN 0.315 nan 8.210 nan 0.000 0.419 267 A N 0.400 123.101 122.820 -0.198 0.000 2.121 267 A HA -0.141 4.174 4.320 -0.007 0.000 0.218 267 A C 1.413 178.900 177.584 -0.161 0.000 1.154 267 A CA 0.491 52.293 52.037 -0.391 0.000 0.679 267 A CB -0.412 18.052 19.000 -0.893 0.000 0.795 267 A HN 0.279 nan 8.150 nan 0.000 0.458 268 K N 0.446 120.811 120.400 -0.058 0.000 2.412 268 K HA 0.098 4.414 4.320 -0.007 0.000 0.284 268 K C 0.686 177.133 176.600 -0.255 0.000 1.046 268 K CA -0.313 55.803 56.287 -0.286 0.000 0.999 268 K CB 0.337 32.699 32.500 -0.231 0.000 0.941 268 K HN 0.169 nan 8.250 nan 0.000 0.474 269 R N 1.986 122.300 120.500 -0.310 0.000 2.123 269 R HA 0.098 4.434 4.340 -0.007 0.000 0.209 269 R C 0.748 176.940 176.300 -0.180 0.000 1.078 269 R CA 0.843 56.824 56.100 -0.198 0.000 1.028 269 R CB -0.370 29.832 30.300 -0.164 0.000 0.939 269 R HN 0.897 nan 8.270 nan 0.000 0.463 270 c N -2.233 116.228 118.600 -0.232 0.000 3.211 270 c HA 0.561 5.127 4.570 -0.007 0.000 0.350 270 c C -1.539 172.437 174.090 -0.191 0.000 1.413 270 c CA -1.059 55.168 56.329 -0.170 0.000 1.203 270 c CB 1.771 44.210 42.510 -0.118 0.000 1.506 270 c HN 0.370 nan 8.230 nan 0.000 0.448 271 E N 0.839 120.968 120.200 -0.118 0.000 2.274 271 E HA 0.563 4.909 4.350 -0.007 0.000 0.269 271 E C -1.253 175.308 176.600 -0.065 0.000 0.891 271 E CA -0.372 55.985 56.400 -0.071 0.000 0.784 271 E CB 1.330 31.007 29.700 -0.039 0.000 1.225 271 E HN 0.649 nan 8.360 nan 0.000 0.412 272 K N 2.012 122.375 120.400 -0.061 0.000 2.267 272 K HA 0.528 4.843 4.320 -0.007 0.000 0.246 272 K C -0.793 175.579 176.600 -0.381 0.000 0.954 272 K CA -1.015 55.123 56.287 -0.247 0.000 0.824 272 K CB 2.384 34.664 32.500 -0.367 0.000 1.167 272 K HN 0.206 nan 8.250 nan 0.000 0.431 273 V N 2.554 122.087 119.914 -0.635 0.000 2.427 273 V HA 0.406 4.521 4.120 -0.007 0.000 0.286 273 V C -0.872 174.648 176.094 -0.957 0.000 1.034 273 V CA -0.610 61.304 62.300 -0.643 0.000 0.893 273 V CB 0.267 31.798 31.823 -0.486 0.000 0.982 273 V HN 0.519 nan 8.190 nan 0.000 0.452 274 F N 3.642 123.431 119.950 -0.267 0.000 2.507 274 F HA 0.497 5.020 4.527 -0.007 0.000 0.328 274 F C 0.380 176.195 175.800 0.027 0.000 1.136 274 F CA -0.779 57.079 58.000 -0.237 0.000 0.930 274 F CB 1.979 40.782 39.000 -0.329 0.000 1.166 274 F HN 0.655 nan 8.300 nan 0.000 0.436 275 D N 1.383 121.984 120.400 0.336 0.000 2.594 275 D HA -0.004 4.632 4.640 -0.007 0.000 0.256 275 D C -0.299 176.135 176.300 0.224 0.000 1.393 275 D CA -0.249 53.870 54.000 0.199 0.000 0.797 275 D CB -0.815 40.018 40.800 0.055 0.000 1.110 275 D HN 0.372 nan 8.370 nan 0.000 0.495 276 Y N 2.844 123.290 120.300 0.243 0.000 2.804 276 Y HA 0.106 4.651 4.550 -0.007 0.000 0.338 276 Y C -1.353 174.459 175.900 -0.147 0.000 1.252 276 Y CA -0.912 57.123 58.100 -0.108 0.000 1.576 276 Y CB 0.724 38.921 38.460 -0.438 0.000 1.223 276 Y HN -0.162 nan 8.280 nan 0.000 0.536 277 P HA -0.173 nan 4.420 nan 0.000 0.216 277 P C 0.226 177.205 177.300 -0.535 0.000 1.150 277 P CA 1.943 64.733 63.100 -0.518 0.000 0.843 277 P CB 0.320 31.740 31.700 -0.466 0.000 0.787 278 D N -1.523 118.324 120.400 -0.922 0.000 2.427 278 D HA 0.042 4.678 4.640 -0.007 0.000 0.224 278 D C 1.671 177.869 176.300 -0.170 0.000 1.157 278 D CA -0.010 53.716 54.000 -0.457 0.000 0.828 278 D CB -0.244 40.330 40.800 -0.376 0.000 0.974 278 D HN 0.344 nan 8.370 nan 0.000 0.498 279 R N 0.058 120.526 120.500 -0.053 0.000 2.127 279 R HA -0.061 4.274 4.340 -0.007 0.000 0.238 279 R C 0.959 177.352 176.300 0.154 0.000 1.134 279 R CA 0.778 56.998 56.100 0.200 0.000 0.975 279 R CB -0.134 30.363 30.300 0.329 0.000 0.865 279 R HN -0.055 nan 8.270 nan 0.000 0.447 280 S N -0.060 115.693 115.700 0.088 0.000 2.513 280 S HA 0.299 4.765 4.470 -0.007 0.000 0.299 280 S C 0.810 175.446 174.600 0.060 0.000 1.087 280 S CA -0.584 57.662 58.200 0.077 0.000 1.012 280 S CB 2.140 65.384 63.200 0.074 0.000 1.044 280 S HN 0.197 nan 8.310 nan 0.000 0.485 281 V N 3.977 123.925 119.914 0.057 0.000 2.970 281 V HA 0.112 4.228 4.120 -0.007 0.000 0.260 281 V C 2.104 178.241 176.094 0.071 0.000 1.100 281 V CA 1.312 63.648 62.300 0.061 0.000 1.122 281 V CB -0.820 31.038 31.823 0.058 0.000 0.721 281 V HN 0.871 nan 8.190 nan 0.000 0.483 282 R N 1.069 121.603 120.500 0.056 0.000 2.148 282 R HA 0.311 4.647 4.340 -0.007 0.000 0.227 282 R C 1.068 177.492 176.300 0.207 0.000 1.103 282 R CA 1.111 57.226 56.100 0.024 0.000 0.983 282 R CB -0.092 30.114 30.300 -0.157 0.000 0.874 282 R HN 0.782 nan 8.270 nan 0.000 0.451 283 G N -0.841 108.083 108.800 0.207 0.000 2.369 283 G HA2 -0.083 3.872 3.960 -0.007 0.000 0.295 283 G HA3 -0.083 3.872 3.960 -0.007 0.000 0.295 283 G C -1.686 173.322 174.900 0.181 0.000 1.298 283 G CA -0.939 44.300 45.100 0.232 0.000 0.940 283 G HN 0.046 nan 8.290 nan 0.000 0.536 284 R N 0.818 121.352 120.500 0.057 0.000 2.288 284 R HA 0.519 4.854 4.340 -0.007 0.000 0.330 284 R C -0.754 175.598 176.300 0.086 0.000 1.069 284 R CA 0.306 56.408 56.100 0.004 0.000 0.941 284 R CB -0.272 29.974 30.300 -0.090 0.000 0.998 284 R HN 0.533 nan 8.270 nan 0.000 0.452 285 T N 6.194 120.827 114.554 0.131 0.000 2.840 285 T HA 0.447 4.793 4.350 -0.007 0.000 0.287 285 T C 0.122 174.899 174.700 0.129 0.000 0.991 285 T CA -0.452 61.763 62.100 0.191 0.000 0.964 285 T CB 1.176 70.157 68.868 0.189 0.000 0.954 285 T HN 0.436 nan 8.240 nan 0.000 0.438 286 I N 2.324 122.968 120.570 0.124 0.000 2.336 286 I HA 0.453 4.619 4.170 -0.007 0.000 0.292 286 I C 0.422 176.604 176.117 0.110 0.000 0.991 286 I CA -0.386 60.967 61.300 0.088 0.000 1.227 286 I CB 1.662 39.687 38.000 0.043 0.000 1.366 286 I HN 0.465 nan 8.210 nan 0.000 0.466 287 S N 5.312 121.071 115.700 0.098 0.000 2.472 287 S HA 0.464 4.930 4.470 -0.007 0.000 0.303 287 S C -0.675 173.963 174.600 0.063 0.000 1.099 287 S CA -0.584 57.694 58.200 0.131 0.000 1.077 287 S CB 0.436 63.709 63.200 0.123 0.000 1.031 287 S HN 0.487 nan 8.310 nan 0.000 0.487 288 H N 2.819 121.942 119.070 0.088 0.000 2.519 288 H HA 0.454 5.006 4.556 -0.007 0.000 0.316 288 H C -0.833 174.544 175.328 0.082 0.000 1.065 288 H CA -0.628 55.463 56.048 0.071 0.000 1.264 288 H CB 1.230 31.012 29.762 0.032 0.000 1.413 288 H HN 0.248 nan 8.280 nan 0.000 0.465 289 V N 2.902 122.940 119.914 0.207 0.000 2.409 289 V HA 0.347 4.463 4.120 -0.007 0.000 0.291 289 V C 0.694 176.836 176.094 0.080 0.000 1.020 289 V CA -0.886 61.496 62.300 0.137 0.000 0.848 289 V CB 1.689 33.577 31.823 0.108 0.000 0.990 289 V HN 0.938 nan 8.190 nan 0.000 0.430 290 G N 3.572 112.408 108.800 0.060 0.000 2.377 290 G HA2 0.580 4.536 3.960 -0.007 0.000 0.299 290 G HA3 0.580 4.536 3.960 -0.007 0.000 0.299 290 G C -1.121 173.635 174.900 -0.240 0.000 1.150 290 G CA -0.439 44.576 45.100 -0.141 0.000 0.847 290 G HN 0.581 nan 8.290 nan 0.000 0.501 291 L N 1.826 122.775 121.223 -0.458 0.000 2.282 291 L HA 0.779 5.115 4.340 -0.007 0.000 0.288 291 L C -1.402 175.101 176.870 -0.612 0.000 1.033 291 L CA -1.057 53.596 54.840 -0.310 0.000 0.807 291 L CB 0.679 42.634 42.059 -0.173 0.000 1.209 291 L HN 0.363 nan 8.230 nan 0.000 0.423 292 F N 4.800 124.745 119.950 -0.007 0.000 2.507 292 F HA 0.644 5.168 4.527 -0.005 0.000 0.328 292 F C -0.400 175.404 175.800 0.006 0.000 1.136 292 F CA -0.907 57.078 58.000 -0.025 0.000 0.930 292 F CB 2.054 41.073 39.000 0.032 0.000 1.166 292 F HN 0.098 nan 8.300 nan 0.000 0.436 293 V N 3.932 123.854 119.914 0.014 0.000 2.483 293 V HA 0.398 4.514 4.120 -0.007 0.000 0.297 293 V C -0.919 175.076 176.094 -0.165 0.000 1.027 293 V CA -0.921 61.392 62.300 0.021 0.000 0.855 293 V CB 1.679 33.497 31.823 -0.009 0.000 0.995 293 V HN 0.525 nan 8.190 nan 0.000 0.424 294 F N 2.831 122.783 119.950 0.003 0.000 2.325 294 F HA 0.399 4.923 4.527 -0.006 0.000 0.369 294 F C 1.282 177.107 175.800 0.041 0.000 1.095 294 F CA -0.571 57.421 58.000 -0.013 0.000 1.082 294 F CB 1.247 40.151 39.000 -0.160 0.000 1.289 294 F HN 0.485 nan 8.300 nan 0.000 0.462 295 D N 1.470 121.973 120.400 0.170 0.000 2.133 295 D HA -0.151 4.484 4.640 -0.007 0.000 0.195 295 D C 0.540 176.936 176.300 0.159 0.000 0.997 295 D CA 1.634 55.712 54.000 0.130 0.000 0.840 295 D CB 0.216 41.069 40.800 0.088 0.000 0.947 295 D HN 0.609 nan 8.370 nan 0.000 0.452 296 Q N -1.989 117.947 119.800 0.227 0.000 2.462 296 Q HA 0.515 4.850 4.340 -0.007 0.000 0.285 296 Q C -1.210 175.033 176.000 0.406 0.000 1.035 296 Q CA -0.949 54.989 55.803 0.226 0.000 0.799 296 Q CB 2.380 31.199 28.738 0.134 0.000 1.452 296 Q HN 0.179 nan 8.270 nan 0.000 0.404 297 W N 1.064 122.354 121.300 -0.016 0.000 3.167 297 W HA 0.275 4.930 4.660 -0.007 0.000 0.324 297 W C -2.395 174.074 176.519 -0.083 0.000 1.230 297 W CA -1.971 55.342 57.345 -0.054 0.000 1.184 297 W CB 2.031 31.393 29.460 -0.163 0.000 1.414 297 W HN 0.551 nan 8.180 nan 0.000 0.551 298 P HA -0.134 nan 4.420 nan 0.000 0.219 298 P C 0.036 177.261 177.300 -0.125 0.000 1.146 298 P CA 1.769 64.728 63.100 -0.234 0.000 0.808 298 P CB 0.334 31.826 31.700 -0.345 0.000 0.779 299 S N -3.230 112.427 115.700 -0.071 0.000 2.643 299 S HA 0.413 4.879 4.470 -0.007 0.000 0.270 299 S C -1.008 173.540 174.600 -0.087 0.000 1.166 299 S CA -1.092 57.064 58.200 -0.074 0.000 0.815 299 S CB 0.511 63.673 63.200 -0.065 0.000 1.139 299 S HN -0.143 nan 8.310 nan 0.000 0.472 300 L N 1.892 122.951 121.223 -0.273 0.000 2.418 300 L HA 0.372 4.708 4.340 -0.007 0.000 0.274 300 L C -2.265 174.450 176.870 -0.259 0.000 1.135 300 L CA -1.630 52.851 54.840 -0.598 0.000 0.870 300 L CB -0.068 41.448 42.059 -0.905 0.000 1.154 300 L HN 0.477 nan 8.230 nan 0.000 0.462 301 P HA -0.009 nan 4.420 nan 0.000 0.265 301 P C -0.660 176.808 177.300 0.280 0.000 1.187 301 P CA -0.216 62.947 63.100 0.104 0.000 0.766 301 P CB 0.437 32.182 31.700 0.075 0.000 0.820 302 E N 1.926 122.236 120.200 0.183 0.000 2.502 302 E HA 0.133 4.478 4.350 -0.007 0.000 0.261 302 E C 0.211 176.913 176.600 0.171 0.000 0.974 302 E CA 0.743 57.241 56.400 0.164 0.000 0.936 302 E CB -0.280 29.479 29.700 0.099 0.000 0.926 302 E HN 0.333 nan 8.360 nan 0.000 0.459 303 I N -0.564 120.086 120.570 0.135 0.000 2.686 303 I HA 0.587 4.753 4.170 -0.007 0.000 0.295 303 I C -0.885 175.250 176.117 0.030 0.000 1.114 303 I CA -1.077 60.253 61.300 0.050 0.000 1.038 303 I CB 2.320 40.280 38.000 -0.066 0.000 1.238 303 I HN 0.130 nan 8.210 nan 0.000 0.420 304 N N 3.694 122.401 118.700 0.012 0.000 2.500 304 N HA 0.477 5.213 4.740 -0.007 0.000 0.291 304 N C -0.823 174.685 175.510 -0.003 0.000 1.092 304 N CA -0.379 52.677 53.050 0.011 0.000 0.890 304 N CB 2.579 41.077 38.487 0.018 0.000 1.466 304 N HN 0.928 nan 8.380 nan 0.000 0.507 305 A N 1.511 124.326 122.820 -0.009 0.000 2.477 305 A HA 0.685 5.001 4.320 -0.007 0.000 0.246 305 A C 0.086 177.659 177.584 -0.019 0.000 1.078 305 A CA 0.102 52.126 52.037 -0.023 0.000 0.770 305 A CB 0.207 19.187 19.000 -0.032 0.000 1.011 305 A HN 0.727 nan 8.150 nan 0.000 0.494 306 A N 1.766 124.574 122.820 -0.020 0.000 2.593 306 A HA 0.723 5.039 4.320 -0.007 0.000 0.290 306 A C 0.142 177.716 177.584 -0.016 0.000 1.126 306 A CA 0.396 52.426 52.037 -0.013 0.000 0.695 306 A CB 0.533 19.534 19.000 0.002 0.000 1.290 306 A HN 1.310 nan 8.150 nan 0.000 0.414 307 D N -0.468 119.926 120.400 -0.010 0.000 3.685 307 D HA -0.227 4.409 4.640 -0.007 0.000 0.152 307 D C 0.565 176.851 176.300 -0.024 0.000 0.966 307 D CA 2.140 56.137 54.000 -0.006 0.000 1.085 307 D CB -0.766 40.041 40.800 0.011 0.000 0.521 307 D HN 0.810 nan 8.370 nan 0.000 0.543 308 D N 0.447 120.833 120.400 -0.024 0.000 2.336 308 D HA 0.240 4.875 4.640 -0.007 0.000 0.229 308 D C 0.350 176.599 176.300 -0.086 0.000 1.061 308 D CA 0.626 54.596 54.000 -0.050 0.000 0.875 308 D CB -0.414 40.366 40.800 -0.033 0.000 0.904 308 D HN 0.504 nan 8.370 nan 0.000 0.525 309 A N 1.267 124.040 122.820 -0.078 0.000 2.274 309 A HA 0.358 4.674 4.320 -0.007 0.000 0.309 309 A C 1.120 178.638 177.584 -0.110 0.000 1.226 309 A CA -0.793 51.181 52.037 -0.106 0.000 0.853 309 A CB 0.946 19.897 19.000 -0.082 0.000 1.146 309 A HN 0.183 nan 8.150 nan 0.000 0.518 310 K N 0.988 121.295 120.400 -0.155 0.000 2.352 310 K HA 0.215 4.530 4.320 -0.007 0.000 0.194 310 K C -0.279 176.248 176.600 -0.121 0.000 1.038 310 K CA 0.423 56.628 56.287 -0.136 0.000 1.023 310 K CB 0.333 32.736 32.500 -0.160 0.000 0.840 310 K HN 0.512 nan 8.250 nan 0.000 0.519 311 D N -0.093 120.216 120.400 -0.152 0.000 2.583 311 D HA 0.387 5.023 4.640 -0.007 0.000 0.248 311 D C -1.980 174.311 176.300 -0.015 0.000 1.209 311 D CA -0.729 53.232 54.000 -0.066 0.000 0.848 311 D CB 2.676 43.448 40.800 -0.047 0.000 1.431 311 D HN -0.098 nan 8.370 nan 0.000 0.436 312 V N 1.183 121.149 119.914 0.087 0.000 2.932 312 V HA 0.697 4.813 4.120 -0.007 0.000 0.307 312 V C -1.664 174.490 176.094 0.098 0.000 1.147 312 V CA -0.391 61.959 62.300 0.085 0.000 0.951 312 V CB 1.844 33.641 31.823 -0.044 0.000 1.031 312 V HN 0.601 nan 8.190 nan 0.000 0.426 313 K N 4.540 124.967 120.400 0.045 0.000 2.542 313 K HA 0.394 4.710 4.320 -0.007 0.000 0.259 313 K C -1.995 174.512 176.600 -0.156 0.000 0.932 313 K CA -0.495 55.772 56.287 -0.034 0.000 0.820 313 K CB 2.242 34.725 32.500 -0.028 0.000 1.345 313 K HN 0.682 nan 8.250 nan 0.000 0.432 314 W N 4.142 125.463 121.300 0.034 0.000 2.388 314 W HA 0.366 5.021 4.660 -0.008 0.000 0.308 314 W C -0.059 176.543 176.519 0.138 0.000 1.263 314 W CA -0.403 56.983 57.345 0.070 0.000 1.286 314 W CB 0.382 29.837 29.460 -0.008 0.000 1.294 314 W HN 0.189 nan 8.180 nan 0.000 0.493 315 I N 4.111 124.865 120.570 0.306 0.000 2.406 315 I HA 0.196 4.361 4.170 -0.007 0.000 0.290 315 I C 0.413 176.543 176.117 0.022 0.000 0.999 315 I CA -0.939 60.424 61.300 0.106 0.000 1.124 315 I CB 1.506 39.458 38.000 -0.081 0.000 1.289 315 I HN 0.305 nan 8.210 nan 0.000 0.441 316 S N 6.726 122.304 115.700 -0.203 0.000 2.565 316 S HA 0.472 4.937 4.470 -0.007 0.000 0.276 316 S C -0.062 174.410 174.600 -0.212 0.000 1.326 316 S CA -0.806 57.083 58.200 -0.517 0.000 1.045 316 S CB 0.795 63.588 63.200 -0.679 0.000 0.918 316 S HN 0.461 nan 8.310 nan 0.000 0.505 317 L N 3.235 124.358 121.223 -0.167 0.000 2.492 317 L HA 0.416 4.752 4.340 -0.007 0.000 0.280 317 L C 1.611 178.442 176.870 -0.065 0.000 1.240 317 L CA 1.163 55.959 54.840 -0.074 0.000 0.831 317 L CB -0.662 41.370 42.059 -0.045 0.000 1.100 317 L HN 1.252 nan 8.230 nan 0.000 0.505 318 G N 1.016 109.799 108.800 -0.029 0.000 2.669 318 G HA2 -0.358 3.597 3.960 -0.007 0.000 0.250 318 G HA3 -0.358 3.597 3.960 -0.007 0.000 0.250 318 G C 0.736 175.630 174.900 -0.010 0.000 1.247 318 G CA 0.495 45.585 45.100 -0.018 0.000 0.958 318 G HN 0.813 nan 8.290 nan 0.000 0.559 319 S N 0.753 116.439 115.700 -0.024 0.000 2.414 319 S HA -0.024 4.441 4.470 -0.007 0.000 0.227 319 S C 1.933 176.515 174.600 -0.029 0.000 1.022 319 S CA 1.894 60.082 58.200 -0.021 0.000 0.958 319 S CB -0.283 62.904 63.200 -0.022 0.000 0.797 319 S HN 0.591 nan 8.310 nan 0.000 0.493 320 N N 2.003 120.676 118.700 -0.045 0.000 2.188 320 N HA 0.069 4.805 4.740 -0.007 0.000 0.184 320 N C 1.620 177.093 175.510 -0.062 0.000 1.018 320 N CA 1.121 54.134 53.050 -0.061 0.000 0.858 320 N CB -0.469 37.972 38.487 -0.076 0.000 0.989 320 N HN 0.344 nan 8.380 nan 0.000 0.426 321 I N 1.437 121.990 120.570 -0.028 0.000 2.252 321 I HA -0.168 3.998 4.170 -0.007 0.000 0.245 321 I C 1.913 178.080 176.117 0.082 0.000 1.102 321 I CA 1.126 62.444 61.300 0.029 0.000 1.385 321 I CB -0.638 37.399 38.000 0.062 0.000 1.064 321 I HN 0.156 nan 8.210 nan 0.000 0.414 322 K N 0.526 120.965 120.400 0.065 0.000 2.148 322 K HA -0.145 4.171 4.320 -0.007 0.000 0.204 322 K C 1.652 178.212 176.600 -0.066 0.000 1.050 322 K CA 1.058 57.363 56.287 0.028 0.000 0.942 322 K CB -0.077 32.437 32.500 0.024 0.000 0.724 322 K HN 0.304 nan 8.250 nan 0.000 0.446 323 N N 1.210 119.881 118.700 -0.049 0.000 2.381 323 N HA -0.099 4.636 4.740 -0.007 0.000 0.182 323 N C 1.510 176.987 175.510 -0.055 0.000 1.025 323 N CA 0.893 53.910 53.050 -0.054 0.000 0.888 323 N CB -0.039 38.423 38.487 -0.042 0.000 0.965 323 N HN 0.390 nan 8.380 nan 0.000 0.438 324 I N -1.734 118.796 120.570 -0.066 0.000 3.891 324 I HA 0.206 4.371 4.170 -0.007 0.000 0.331 324 I C 1.857 177.945 176.117 -0.047 0.000 1.406 324 I CA -0.406 60.866 61.300 -0.048 0.000 1.139 324 I CB -0.466 37.468 38.000 -0.110 0.000 1.056 324 I HN -0.041 nan 8.210 nan 0.000 0.399 325 C N 0.711 119.909 119.300 -0.171 0.000 2.410 325 C HA -0.110 4.346 4.460 -0.007 0.000 0.281 325 C C 1.728 176.557 174.990 -0.268 0.000 1.318 325 C CA 1.005 59.741 59.018 -0.469 0.000 1.776 325 C CB -1.306 25.831 27.740 -1.004 0.000 1.942 325 C HN 0.742 nan 8.230 nan 0.000 0.508 326 D N -0.858 119.483 120.400 -0.099 0.000 2.427 326 D HA 0.125 4.761 4.640 -0.007 0.000 0.224 326 D C 1.040 177.379 176.300 0.064 0.000 1.157 326 D CA 0.012 54.018 54.000 0.010 0.000 0.828 326 D CB -0.459 40.386 40.800 0.074 0.000 0.974 326 D HN 0.416 nan 8.370 nan 0.000 0.498 327 R N 0.066 120.618 120.500 0.086 0.000 2.642 327 R HA 0.354 4.689 4.340 -0.007 0.000 0.435 327 R C -0.104 176.314 176.300 0.197 0.000 1.046 327 R CA -0.208 55.986 56.100 0.157 0.000 1.103 327 R CB 0.341 30.784 30.300 0.240 0.000 1.425 327 R HN 0.235 nan 8.270 nan 0.000 0.586 328 M N 0.739 120.419 119.600 0.134 0.000 2.508 328 M HA 0.350 4.826 4.480 -0.007 0.000 0.327 328 M C -0.218 176.105 176.300 0.038 0.000 1.160 328 M CA -1.264 54.116 55.300 0.134 0.000 0.980 328 M CB 2.182 34.892 32.600 0.184 0.000 1.693 328 M HN -0.090 nan 8.290 nan 0.000 0.452 329 L N 3.022 124.199 121.223 -0.076 0.000 2.453 329 L HA 0.093 4.429 4.340 -0.007 0.000 0.272 329 L C 0.574 177.360 176.870 -0.140 0.000 1.182 329 L CA 1.104 55.828 54.840 -0.192 0.000 0.858 329 L CB -0.110 41.704 42.059 -0.409 0.000 1.120 329 L HN 0.859 nan 8.230 nan 0.000 0.474 330 E N 1.814 122.000 120.200 -0.023 0.000 3.374 330 E HA -0.352 3.994 4.350 -0.007 0.000 0.375 330 E C 0.070 176.787 176.600 0.196 0.000 1.535 330 E CA 1.945 58.407 56.400 0.103 0.000 1.664 330 E CB -0.616 29.146 29.700 0.104 0.000 1.707 330 E HN 0.985 nan 8.360 nan 0.000 0.469 331 D N 0.253 120.835 120.400 0.303 0.000 2.395 331 D HA 0.045 4.680 4.640 -0.007 0.000 0.226 331 D C 0.841 177.284 176.300 0.237 0.000 1.146 331 D CA 0.390 54.569 54.000 0.298 0.000 0.830 331 D CB -0.537 40.549 40.800 0.477 0.000 0.958 331 D HN 0.404 nan 8.370 nan 0.000 0.501 332 H N -0.820 118.279 119.070 0.049 0.000 2.389 332 H HA -0.155 4.397 4.556 -0.007 0.000 0.299 332 H C 1.108 176.441 175.328 0.009 0.000 1.081 332 H CA 0.939 56.981 56.048 -0.010 0.000 1.345 332 H CB 0.131 29.904 29.762 0.018 0.000 1.393 332 H HN 0.182 nan 8.280 nan 0.000 0.520 333 Y N 2.173 122.522 120.300 0.081 0.000 2.181 333 Y HA -0.260 4.286 4.550 -0.006 0.000 0.288 333 Y C 2.472 178.365 175.900 -0.012 0.000 1.146 333 Y CA 1.519 59.633 58.100 0.023 0.000 1.164 333 Y CB -0.089 38.381 38.460 0.017 0.000 0.982 333 Y HN 0.166 nan 8.280 nan 0.000 0.515 334 Q N -0.223 119.587 119.800 0.018 0.000 2.084 334 Q HA -0.189 4.147 4.340 -0.007 0.000 0.202 334 Q C 2.341 178.263 176.000 -0.130 0.000 0.978 334 Q CA 2.097 57.885 55.803 -0.026 0.000 0.844 334 Q CB -0.234 28.561 28.738 0.094 0.000 0.898 334 Q HN 0.539 nan 8.270 nan 0.000 0.426 335 I N 0.436 120.832 120.570 -0.290 0.000 2.163 335 I HA -0.309 3.857 4.170 -0.007 0.000 0.243 335 I C 2.153 178.066 176.117 -0.341 0.000 1.085 335 I CA 1.199 62.132 61.300 -0.612 0.000 1.347 335 I CB -0.240 37.200 38.000 -0.934 0.000 1.044 335 I HN 0.219 nan 8.210 nan 0.000 0.408 336 I N 0.136 120.546 120.570 -0.267 0.000 2.179 336 I HA -0.299 3.867 4.170 -0.007 0.000 0.242 336 I C 2.553 178.553 176.117 -0.195 0.000 1.088 336 I CA 1.596 62.773 61.300 -0.205 0.000 1.357 336 I CB -0.581 37.305 38.000 -0.189 0.000 1.051 336 I HN 0.222 nan 8.210 nan 0.000 0.409 337 T N 1.107 115.504 114.554 -0.262 0.000 2.684 337 T HA -0.150 4.196 4.350 -0.007 0.000 0.267 337 T C 1.913 176.572 174.700 -0.069 0.000 1.036 337 T CA 1.555 63.539 62.100 -0.193 0.000 1.148 337 T CB -0.296 68.445 68.868 -0.212 0.000 0.863 337 T HN 0.217 nan 8.240 nan 0.000 0.436 338 I N 0.673 121.230 120.570 -0.022 0.000 2.142 338 I HA -0.152 4.014 4.170 -0.007 0.000 0.240 338 I C 2.337 178.476 176.117 0.037 0.000 1.078 338 I CA 1.262 62.593 61.300 0.053 0.000 1.343 338 I CB -0.403 37.694 38.000 0.161 0.000 1.046 338 I HN 0.191 nan 8.210 nan 0.000 0.405 339 L N 0.108 121.345 121.223 0.024 0.000 2.079 339 L HA -0.233 4.102 4.340 -0.007 0.000 0.210 339 L C 2.519 179.380 176.870 -0.015 0.000 1.081 339 L CA 1.357 56.204 54.840 0.012 0.000 0.752 339 L CB -0.514 41.543 42.059 -0.004 0.000 0.896 339 L HN 0.313 nan 8.230 nan 0.000 0.433 340 L N -0.722 120.484 121.223 -0.028 0.000 2.093 340 L HA -0.184 4.152 4.340 -0.007 0.000 0.208 340 L C 2.447 179.305 176.870 -0.020 0.000 1.085 340 L CA 1.178 56.002 54.840 -0.026 0.000 0.755 340 L CB -0.453 41.583 42.059 -0.037 0.000 0.904 340 L HN 0.275 nan 8.230 nan 0.000 0.435 341 E N 0.282 120.473 120.200 -0.016 0.000 2.072 341 E HA -0.231 4.115 4.350 -0.007 0.000 0.191 341 E C 1.664 178.259 176.600 -0.008 0.000 0.985 341 E CA 1.527 57.922 56.400 -0.009 0.000 0.801 341 E CB 0.136 29.837 29.700 0.001 0.000 0.750 341 E HN 0.601 nan 8.360 nan 0.000 0.452 342 E N -1.588 118.608 120.200 -0.008 0.000 2.526 342 E HA 0.100 4.446 4.350 -0.007 0.000 0.208 342 E C 1.030 177.615 176.600 -0.026 0.000 0.997 342 E CA -0.001 56.391 56.400 -0.014 0.000 0.961 342 E CB 0.588 30.282 29.700 -0.010 0.000 1.030 342 E HN 0.084 nan 8.360 nan 0.000 0.483 343 c N -0.259 118.323 118.600 -0.029 0.000 4.049 343 c HA 0.582 5.148 4.570 -0.007 0.000 0.493 343 c C 0.936 174.997 174.090 -0.048 0.000 1.535 343 c CA 0.464 56.767 56.329 -0.044 0.000 2.218 343 c CB 0.694 43.173 42.510 -0.052 0.000 3.323 343 c HN 0.704 nan 8.230 nan 0.000 0.654 344 G N 0.000 108.778 108.800 -0.036 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 45.085 45.100 -0.025 0.000 0.502 344 G HN 0.000 nan 8.290 nan 0.000 0.925