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 2pzn_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRILLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE FFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAL DATA SEQUENCE LSCTSHKDYP FHEEFXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE M 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.629 177.584 0.075 0.000 1.274 1 A CA 0.000 52.056 52.037 0.032 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 S N 0.731 116.429 115.700 -0.002 0.000 2.528 2 S HA 0.210 4.793 4.470 0.187 0.000 0.219 2 S C 0.728 175.352 174.600 0.040 0.000 0.985 2 S CA 0.396 58.596 58.200 0.000 0.000 0.914 2 S CB -0.042 63.037 63.200 -0.202 0.000 0.776 2 S HN 0.702 nan 8.310 nan 0.000 0.526 3 R N -0.130 120.375 120.500 0.007 0.000 2.795 3 R HA 0.667 5.120 4.340 0.187 0.000 0.275 3 R C -1.517 174.766 176.300 -0.029 0.000 0.981 3 R CA -0.732 55.355 56.100 -0.021 0.000 0.917 3 R CB 1.942 32.225 30.300 -0.028 0.000 1.202 3 R HN 0.274 nan 8.270 nan 0.000 0.469 4 I N 2.042 122.576 120.570 -0.060 0.000 2.474 4 I HA 0.266 4.548 4.170 0.187 0.000 0.294 4 I C -0.991 175.094 176.117 -0.054 0.000 1.005 4 I CA -1.270 59.998 61.300 -0.053 0.000 1.113 4 I CB 1.665 39.629 38.000 -0.059 0.000 1.289 4 I HN 0.442 nan 8.210 nan 0.000 0.436 5 L N 8.071 129.276 121.223 -0.030 0.000 2.360 5 L HA 0.385 4.837 4.340 0.187 0.000 0.276 5 L C -0.901 175.965 176.870 -0.006 0.000 1.121 5 L CA 0.366 55.199 54.840 -0.011 0.000 0.845 5 L CB 0.438 42.495 42.059 -0.004 0.000 1.143 5 L HN 0.496 nan 8.230 nan 0.000 0.452 6 L N 3.951 125.183 121.223 0.014 0.000 2.431 6 L HA 0.348 4.800 4.340 0.187 0.000 0.260 6 L C 1.190 178.087 176.870 0.044 0.000 1.098 6 L CA -0.658 54.201 54.840 0.033 0.000 0.800 6 L CB 0.692 42.793 42.059 0.070 0.000 1.210 6 L HN 0.773 nan 8.230 nan 0.000 0.465 7 N N 0.327 119.059 118.700 0.053 0.000 2.571 7 N HA -0.167 4.685 4.740 0.187 0.000 0.189 7 N C 0.684 176.244 175.510 0.082 0.000 1.154 7 N CA 0.619 53.705 53.050 0.060 0.000 0.907 7 N CB -0.457 38.072 38.487 0.069 0.000 0.977 7 N HN 0.658 nan 8.380 nan 0.000 0.449 8 N N -0.862 117.891 118.700 0.087 0.000 2.270 8 N HA 0.138 4.990 4.740 0.187 0.000 0.198 8 N C 1.128 176.679 175.510 0.068 0.000 1.117 8 N CA 0.464 53.568 53.050 0.089 0.000 0.845 8 N CB -0.241 38.293 38.487 0.079 0.000 0.980 8 N HN 0.292 nan 8.380 nan 0.000 0.486 9 G N -0.924 107.912 108.800 0.059 0.000 2.179 9 G HA2 -0.222 3.851 3.960 0.187 0.000 0.260 9 G HA3 -0.222 3.851 3.960 0.187 0.000 0.260 9 G C 0.265 175.198 174.900 0.055 0.000 0.977 9 G CA 0.297 45.426 45.100 0.047 0.000 0.641 9 G HN 0.837 nan 8.290 nan 0.000 0.533 10 A N -0.209 122.659 122.820 0.080 0.000 2.286 10 A HA 0.738 5.170 4.320 0.187 0.000 0.286 10 A C 0.356 178.001 177.584 0.100 0.000 1.097 10 A CA 0.023 52.128 52.037 0.114 0.000 0.821 10 A CB 0.596 19.706 19.000 0.184 0.000 1.076 10 A HN 0.367 nan 8.150 nan 0.000 0.490 11 K N 0.857 121.317 120.400 0.100 0.000 2.206 11 K HA 0.466 4.899 4.320 0.187 0.000 0.264 11 K C -0.818 175.745 176.600 -0.062 0.000 0.967 11 K CA -0.029 56.270 56.287 0.021 0.000 0.844 11 K CB 1.804 34.317 32.500 0.022 0.000 1.099 11 K HN 0.759 nan 8.250 nan 0.000 0.441 12 M N 4.780 124.212 119.600 -0.281 0.000 2.149 12 M HA 0.351 4.943 4.480 0.187 0.000 0.342 12 M C -2.523 173.520 176.300 -0.428 0.000 1.068 12 M CA -2.095 52.733 55.300 -0.788 0.000 0.991 12 M CB 1.488 33.554 32.600 -0.890 0.000 1.596 12 M HN 0.217 nan 8.290 nan 0.000 0.439 13 P HA 0.033 nan 4.420 nan 0.000 0.268 13 P C 0.516 177.866 177.300 0.082 0.000 1.204 13 P CA 0.067 63.160 63.100 -0.011 0.000 0.768 13 P CB 0.191 31.978 31.700 0.146 0.000 0.842 14 I N 1.263 121.893 120.570 0.101 0.000 2.928 14 I HA 0.086 4.368 4.170 0.187 0.000 0.266 14 I C 0.243 176.433 176.117 0.122 0.000 1.234 14 I CA 0.993 62.348 61.300 0.092 0.000 1.483 14 I CB -0.037 37.989 38.000 0.044 0.000 1.097 14 I HN 0.153 nan 8.210 nan 0.000 0.455 15 L N 2.207 123.538 121.223 0.181 0.000 2.325 15 L HA 0.780 5.233 4.340 0.187 0.000 0.281 15 L C -0.061 176.930 176.870 0.201 0.000 1.004 15 L CA -0.482 54.441 54.840 0.138 0.000 0.823 15 L CB 1.416 43.499 42.059 0.040 0.000 1.236 15 L HN 0.197 nan 8.230 nan 0.000 0.415 16 G N 3.654 112.467 108.800 0.020 0.000 2.630 16 G HA2 0.523 4.596 3.960 0.187 0.000 0.296 16 G HA3 0.523 4.596 3.960 0.187 0.000 0.296 16 G C -1.940 173.047 174.900 0.145 0.000 1.285 16 G CA -0.726 44.281 45.100 -0.155 0.000 0.958 16 G HN 0.432 nan 8.290 nan 0.000 0.479 17 L N 1.376 122.674 121.223 0.124 0.000 2.264 17 L HA 0.689 5.142 4.340 0.187 0.000 0.289 17 L C 0.828 177.708 176.870 0.017 0.000 1.044 17 L CA -0.239 54.608 54.840 0.012 0.000 0.807 17 L CB 0.815 42.730 42.059 -0.241 0.000 1.192 17 L HN 0.624 nan 8.230 nan 0.000 0.425 18 G N 1.990 110.819 108.800 0.049 0.000 2.503 18 G HA2 0.422 4.495 3.960 0.187 0.000 0.257 18 G HA3 0.422 4.495 3.960 0.187 0.000 0.257 18 G C 0.400 175.333 174.900 0.055 0.000 1.214 18 G CA 0.303 45.455 45.100 0.086 0.000 0.839 18 G HN 0.803 nan 8.290 nan 0.000 0.559 19 T N -2.685 111.929 114.554 0.099 0.000 3.144 19 T HA 0.060 4.523 4.350 0.187 0.000 0.290 19 T C 0.038 174.725 174.700 -0.022 0.000 0.966 19 T CA -0.525 61.619 62.100 0.073 0.000 0.907 19 T CB -0.119 68.845 68.868 0.161 0.000 1.152 19 T HN 0.457 nan 8.240 nan 0.000 0.532 20 W N 3.923 124.917 121.300 -0.510 0.000 2.308 20 W HA 0.455 5.223 4.660 0.179 0.000 0.324 20 W C 0.425 176.722 176.519 -0.370 0.000 1.387 20 W CA -0.485 56.331 57.345 -0.881 0.000 1.250 20 W CB 0.020 28.786 29.460 -1.157 0.000 1.257 20 W HN 0.431 nan 8.180 nan 0.000 0.554 21 K N 2.350 122.510 120.400 -0.400 0.000 3.467 21 K HA -0.171 4.262 4.320 0.187 0.000 0.309 21 K C 0.077 176.539 176.600 -0.230 0.000 1.350 21 K CA 0.920 56.946 56.287 -0.436 0.000 0.934 21 K CB -1.925 30.119 32.500 -0.761 0.000 1.312 21 K HN 0.355 nan 8.250 nan 0.000 0.461 22 S N 2.335 117.956 115.700 -0.132 0.000 2.405 22 S HA 0.246 4.829 4.470 0.187 0.000 0.291 22 S C -2.231 172.350 174.600 -0.032 0.000 1.137 22 S CA -0.969 57.187 58.200 -0.074 0.000 1.061 22 S CB 0.687 63.861 63.200 -0.043 0.000 1.001 22 S HN -0.008 nan 8.310 nan 0.000 0.507 23 P HA 0.147 nan 4.420 nan 0.000 0.269 23 P C -1.907 175.397 177.300 0.006 0.000 1.209 23 P CA -1.318 61.776 63.100 -0.011 0.000 0.776 23 P CB 0.145 31.833 31.700 -0.021 0.000 0.876 24 P HA -0.156 nan 4.420 nan 0.000 0.218 24 P C 0.773 178.082 177.300 0.014 0.000 1.154 24 P CA 1.828 64.945 63.100 0.028 0.000 0.872 24 P CB -0.209 31.513 31.700 0.036 0.000 0.790 25 G N -0.587 108.217 108.800 0.007 0.000 3.161 25 G HA2 0.257 4.330 3.960 0.187 0.000 0.328 25 G HA3 0.257 4.330 3.960 0.187 0.000 0.328 25 G C 0.169 175.065 174.900 -0.006 0.000 1.037 25 G CA -0.022 45.079 45.100 0.002 0.000 1.416 25 G HN 0.181 nan 8.290 nan 0.000 0.486 26 Q N 1.166 120.961 119.800 -0.010 0.000 1.370 26 Q HA -0.066 4.386 4.340 0.187 0.000 0.143 26 Q C 1.586 177.573 176.000 -0.020 0.000 0.648 26 Q CA -0.087 55.706 55.803 -0.018 0.000 0.641 26 Q CB 0.159 28.881 28.738 -0.027 0.000 1.126 26 Q HN 0.390 nan 8.270 nan 0.000 0.340 27 V N 0.801 120.708 119.914 -0.013 0.000 2.667 27 V HA -0.147 4.086 4.120 0.187 0.000 0.252 27 V C 1.817 177.903 176.094 -0.013 0.000 1.065 27 V CA 2.548 64.840 62.300 -0.013 0.000 1.083 27 V CB 0.039 31.866 31.823 0.007 0.000 0.692 27 V HN 0.383 nan 8.190 nan 0.000 0.468 28 T N -0.137 114.414 114.554 -0.006 0.000 2.708 28 T HA -0.155 4.308 4.350 0.187 0.000 0.266 28 T C 1.848 176.537 174.700 -0.018 0.000 1.037 28 T CA 1.596 63.691 62.100 -0.008 0.000 1.146 28 T CB -0.234 68.633 68.868 -0.001 0.000 0.865 28 T HN 0.440 nan 8.240 nan 0.000 0.435 29 E N 1.074 121.263 120.200 -0.020 0.000 2.110 29 E HA -0.034 4.429 4.350 0.187 0.000 0.193 29 E C 2.537 179.113 176.600 -0.039 0.000 0.988 29 E CA 1.089 57.474 56.400 -0.024 0.000 0.804 29 E CB -0.515 29.173 29.700 -0.020 0.000 0.745 29 E HN 0.490 nan 8.360 nan 0.000 0.458 30 A N 0.798 123.589 122.820 -0.049 0.000 1.883 30 A HA -0.166 4.267 4.320 0.187 0.000 0.217 30 A C 2.607 180.127 177.584 -0.107 0.000 1.186 30 A CA 1.741 53.731 52.037 -0.078 0.000 0.624 30 A CB -0.732 18.221 19.000 -0.078 0.000 0.822 30 A HN 0.156 nan 8.150 nan 0.000 0.444 31 V N 0.104 119.969 119.914 -0.082 0.000 2.427 31 V HA -0.241 3.991 4.120 0.187 0.000 0.248 31 V C 2.422 178.474 176.094 -0.070 0.000 1.051 31 V CA 2.221 64.469 62.300 -0.086 0.000 1.048 31 V CB -0.665 31.133 31.823 -0.042 0.000 0.666 31 V HN 0.538 nan 8.190 nan 0.000 0.456 32 K N -0.187 120.185 120.400 -0.047 0.000 2.026 32 K HA -0.144 4.288 4.320 0.187 0.000 0.208 32 K C 2.100 178.676 176.600 -0.039 0.000 1.048 32 K CA 1.497 57.764 56.287 -0.033 0.000 0.929 32 K CB -0.467 32.020 32.500 -0.022 0.000 0.713 32 K HN 0.325 nan 8.250 nan 0.000 0.439 33 V N 1.523 121.408 119.914 -0.049 0.000 2.295 33 V HA -0.272 3.961 4.120 0.187 0.000 0.246 33 V C 2.407 178.467 176.094 -0.056 0.000 1.049 33 V CA 2.029 64.305 62.300 -0.042 0.000 1.024 33 V CB -0.739 31.061 31.823 -0.037 0.000 0.648 33 V HN 0.375 nan 8.190 nan 0.000 0.447 34 A N -0.008 122.729 122.820 -0.138 0.000 1.883 34 A HA -0.227 4.206 4.320 0.187 0.000 0.217 34 A C 2.187 179.751 177.584 -0.033 0.000 1.186 34 A CA 2.211 54.111 52.037 -0.228 0.000 0.624 34 A CB -0.605 18.035 19.000 -0.599 0.000 0.822 34 A HN 0.512 nan 8.150 nan 0.000 0.444 35 I N -0.194 120.350 120.570 -0.043 0.000 2.226 35 I HA -0.243 4.040 4.170 0.187 0.000 0.245 35 I C 1.846 177.950 176.117 -0.022 0.000 1.100 35 I CA 1.483 62.776 61.300 -0.011 0.000 1.374 35 I CB -0.514 37.483 38.000 -0.005 0.000 1.057 35 I HN 0.257 nan 8.210 nan 0.000 0.413 36 D N 0.478 120.866 120.400 -0.020 0.000 2.149 36 D HA -0.147 4.606 4.640 0.187 0.000 0.198 36 D C 2.054 178.340 176.300 -0.024 0.000 0.990 36 D CA 1.660 55.651 54.000 -0.015 0.000 0.839 36 D CB -0.197 40.599 40.800 -0.007 0.000 0.948 36 D HN 0.380 nan 8.370 nan 0.000 0.460 37 V N -3.825 116.069 119.914 -0.033 0.000 3.649 37 V HA 0.543 4.775 4.120 0.187 0.000 0.275 37 V C 1.356 177.298 176.094 -0.253 0.000 1.281 37 V CA 0.811 63.078 62.300 -0.055 0.000 1.143 37 V CB 0.341 32.182 31.823 0.029 0.000 0.892 37 V HN 0.237 nan 8.190 nan 0.000 0.441 38 G N -1.283 107.322 108.800 -0.325 0.000 2.260 38 G HA2 -0.190 3.882 3.960 0.187 0.000 0.179 38 G HA3 -0.190 3.882 3.960 0.187 0.000 0.179 38 G C -0.244 174.274 174.900 -0.636 0.000 1.002 38 G CA -0.149 44.679 45.100 -0.452 0.000 0.677 38 G HN 0.486 nan 8.290 nan 0.000 0.486 39 Y N 1.020 120.860 120.300 -0.766 0.000 2.597 39 Y HA 0.518 5.174 4.550 0.177 0.000 0.336 39 Y C 1.807 177.665 175.900 -0.069 0.000 1.216 39 Y CA 0.229 58.127 58.100 -0.338 0.000 1.463 39 Y CB 0.615 38.965 38.460 -0.183 0.000 1.303 39 Y HN 0.008 nan 8.280 nan 0.000 0.576 40 R N 0.185 120.830 120.500 0.242 0.000 2.513 40 R HA 0.032 4.485 4.340 0.187 0.000 0.245 40 R C -0.353 176.139 176.300 0.319 0.000 0.908 40 R CA -0.037 56.196 56.100 0.222 0.000 1.023 40 R CB 0.083 30.494 30.300 0.185 0.000 1.338 40 R HN 0.770 nan 8.270 nan 0.000 0.575 41 H N 1.462 120.686 119.070 0.257 0.000 2.517 41 H HA 0.366 5.012 4.556 0.151 0.000 0.317 41 H C -0.750 174.731 175.328 0.254 0.000 1.080 41 H CA -0.450 55.767 56.048 0.282 0.000 1.301 41 H CB 0.804 30.705 29.762 0.231 0.000 1.425 41 H HN -0.189 nan 8.280 nan 0.000 0.471 42 I N 4.742 125.579 120.570 0.445 0.000 2.466 42 I HA 0.088 4.370 4.170 0.187 0.000 0.289 42 I C -0.444 175.857 176.117 0.307 0.000 1.026 42 I CA -0.633 60.809 61.300 0.237 0.000 1.078 42 I CB 1.458 39.544 38.000 0.144 0.000 1.249 42 I HN 0.738 nan 8.210 nan 0.000 0.429 43 D N 5.150 125.676 120.400 0.210 0.000 2.274 43 D HA 0.522 5.274 4.640 0.187 0.000 0.239 43 D C -0.798 175.650 176.300 0.246 0.000 1.104 43 D CA 0.121 54.271 54.000 0.250 0.000 0.840 43 D CB 0.978 41.913 40.800 0.224 0.000 1.100 43 D HN 0.508 nan 8.370 nan 0.000 0.477 44 C N 2.800 122.218 119.300 0.196 0.000 2.822 44 C HA 1.043 5.615 4.460 0.187 0.000 0.341 44 C C -0.353 174.599 174.990 -0.064 0.000 1.301 44 C CA -0.563 58.556 59.018 0.168 0.000 1.706 44 C CB 1.022 28.831 27.740 0.115 0.000 2.178 44 C HN 0.798 nan 8.230 nan 0.000 0.481 45 A N -0.823 121.832 122.820 -0.274 0.000 2.577 45 A HA 0.571 5.004 4.320 0.187 0.000 0.297 45 A C -0.032 177.415 177.584 -0.228 0.000 1.060 45 A CA -0.250 51.502 52.037 -0.475 0.000 0.697 45 A CB 0.188 18.469 19.000 -1.199 0.000 1.281 45 A HN 1.079 nan 8.150 nan 0.000 0.402 46 H N 1.548 120.566 119.070 -0.087 0.000 2.353 46 H HA -0.135 4.531 4.556 0.183 0.000 0.298 46 H C 1.629 176.884 175.328 -0.121 0.000 1.103 46 H CA 3.175 59.223 56.048 -0.001 0.000 1.293 46 H CB 0.267 30.108 29.762 0.132 0.000 1.372 46 H HN 0.492 nan 8.280 nan 0.000 0.501 47 V N 0.218 119.835 119.914 -0.495 0.000 2.720 47 V HA -0.232 4.000 4.120 0.187 0.000 0.256 47 V C 1.339 177.168 176.094 -0.441 0.000 1.082 47 V CA 1.515 63.162 62.300 -1.089 0.000 1.101 47 V CB -0.797 30.001 31.823 -1.707 0.000 0.693 47 V HN 0.527 nan 8.190 nan 0.000 0.479 48 Y N -0.194 119.994 120.300 -0.186 0.000 2.509 48 Y HA 0.097 4.718 4.550 0.118 0.000 0.293 48 Y C 1.678 177.597 175.900 0.032 0.000 1.133 48 Y CA -0.224 57.886 58.100 0.017 0.000 1.283 48 Y CB -0.570 37.967 38.460 0.128 0.000 1.001 48 Y HN 0.332 nan 8.280 nan 0.000 0.555 49 Q N 0.654 120.512 119.800 0.097 0.000 2.478 49 Q HA -0.223 4.229 4.340 0.187 0.000 0.286 49 Q C -0.305 175.762 176.000 0.112 0.000 1.299 49 Q CA 1.078 56.935 55.803 0.090 0.000 0.826 49 Q CB -2.316 26.510 28.738 0.147 0.000 1.199 49 Q HN 0.861 nan 8.270 nan 0.000 0.451 50 N N -3.075 115.699 118.700 0.123 0.000 2.073 50 N HA 0.049 4.901 4.740 0.187 0.000 0.227 50 N C 0.601 176.172 175.510 0.102 0.000 1.367 50 N CA 0.112 53.226 53.050 0.107 0.000 0.775 50 N CB -0.008 38.546 38.487 0.112 0.000 1.234 50 N HN 0.130 nan 8.380 nan 0.000 0.512 51 E N 0.626 120.892 120.200 0.110 0.000 2.204 51 E HA -0.057 4.405 4.350 0.187 0.000 0.195 51 E C 0.809 177.451 176.600 0.070 0.000 0.990 51 E CA 0.640 57.098 56.400 0.096 0.000 0.821 51 E CB -0.050 29.715 29.700 0.108 0.000 0.750 51 E HN 0.369 nan 8.360 nan 0.000 0.477 52 N N 1.077 119.819 118.700 0.070 0.000 2.069 52 N HA -0.178 4.674 4.740 0.187 0.000 0.191 52 N C 1.610 177.144 175.510 0.039 0.000 1.031 52 N CA 1.224 54.304 53.050 0.050 0.000 0.852 52 N CB -0.066 38.452 38.487 0.051 0.000 1.018 52 N HN 0.199 nan 8.380 nan 0.000 0.423 53 E N 0.187 120.413 120.200 0.043 0.000 2.208 53 E HA -0.030 4.432 4.350 0.187 0.000 0.193 53 E C 2.066 178.682 176.600 0.028 0.000 0.988 53 E CA 0.215 56.635 56.400 0.033 0.000 0.828 53 E CB 0.066 29.786 29.700 0.034 0.000 0.763 53 E HN 0.077 nan 8.360 nan 0.000 0.478 54 V N 0.168 120.105 119.914 0.038 0.000 2.307 54 V HA -0.162 4.071 4.120 0.187 0.000 0.245 54 V C 2.262 178.367 176.094 0.019 0.000 1.045 54 V CA 1.963 64.282 62.300 0.032 0.000 1.024 54 V CB -0.987 30.867 31.823 0.052 0.000 0.651 54 V HN 0.433 nan 8.190 nan 0.000 0.449 55 G N -0.099 108.713 108.800 0.020 0.000 2.442 55 G HA2 -0.211 3.861 3.960 0.187 0.000 0.219 55 G HA3 -0.211 3.861 3.960 0.187 0.000 0.219 55 G C 1.678 176.581 174.900 0.004 0.000 1.141 55 G CA 1.261 46.366 45.100 0.007 0.000 0.763 55 G HN 0.360 nan 8.290 nan 0.000 0.554 56 V N 1.663 121.582 119.914 0.009 0.000 2.255 56 V HA -0.211 4.022 4.120 0.187 0.000 0.247 56 V C 3.356 179.452 176.094 0.002 0.000 1.051 56 V CA 2.264 64.568 62.300 0.006 0.000 1.018 56 V CB -1.054 30.774 31.823 0.009 0.000 0.641 56 V HN 0.490 nan 8.190 nan 0.000 0.445 57 A N -0.272 122.549 122.820 0.002 0.000 1.908 57 A HA -0.191 4.242 4.320 0.187 0.000 0.218 57 A C 2.174 179.756 177.584 -0.004 0.000 1.181 57 A CA 2.116 54.151 52.037 -0.003 0.000 0.627 57 A CB -0.585 18.410 19.000 -0.008 0.000 0.818 57 A HN 0.534 nan 8.150 nan 0.000 0.445 58 I N -0.906 119.663 120.570 -0.002 0.000 2.179 58 I HA -0.312 3.971 4.170 0.187 0.000 0.242 58 I C 2.799 178.914 176.117 -0.003 0.000 1.088 58 I CA 1.581 62.879 61.300 -0.003 0.000 1.357 58 I CB -0.523 37.473 38.000 -0.006 0.000 1.051 58 I HN 0.421 nan 8.210 nan 0.000 0.409 59 Q N 0.369 120.167 119.800 -0.003 0.000 2.133 59 Q HA -0.315 4.138 4.340 0.187 0.000 0.208 59 Q C 2.189 178.189 176.000 -0.000 0.000 0.991 59 Q CA 2.154 57.955 55.803 -0.002 0.000 0.867 59 Q CB -0.163 28.574 28.738 -0.001 0.000 0.911 59 Q HN 0.499 nan 8.270 nan 0.000 0.417 60 E N 0.108 120.308 120.200 -0.000 0.000 2.047 60 E HA -0.194 4.268 4.350 0.187 0.000 0.191 60 E C 1.699 178.299 176.600 0.001 0.000 0.987 60 E CA 0.848 57.249 56.400 0.000 0.000 0.799 60 E CB 0.247 29.947 29.700 -0.001 0.000 0.752 60 E HN 0.068 nan 8.360 nan 0.000 0.449 61 K N 0.409 120.810 120.400 0.000 0.000 2.155 61 K HA -0.073 4.360 4.320 0.187 0.000 0.203 61 K C 2.247 178.849 176.600 0.005 0.000 1.052 61 K CA 0.533 56.821 56.287 0.002 0.000 0.948 61 K CB -0.224 32.276 32.500 0.001 0.000 0.728 61 K HN 0.273 nan 8.250 nan 0.000 0.448 62 L N 0.714 121.940 121.223 0.005 0.000 1.994 62 L HA -0.179 4.273 4.340 0.187 0.000 0.208 62 L C 2.567 179.441 176.870 0.006 0.000 1.071 62 L CA 1.172 56.016 54.840 0.007 0.000 0.745 62 L CB -0.430 41.632 42.059 0.006 0.000 0.892 62 L HN 0.077 nan 8.230 nan 0.000 0.431 63 R N 0.680 121.182 120.500 0.004 0.000 2.113 63 R HA -0.221 4.232 4.340 0.187 0.000 0.244 63 R C 1.984 178.287 176.300 0.004 0.000 1.142 63 R CA 1.739 57.841 56.100 0.004 0.000 0.953 63 R CB -0.854 29.447 30.300 0.003 0.000 0.860 63 R HN 0.526 nan 8.270 nan 0.000 0.438 64 E N 0.718 120.920 120.200 0.004 0.000 2.418 64 E HA -0.098 4.365 4.350 0.187 0.000 0.197 64 E C 0.089 176.692 176.600 0.005 0.000 1.026 64 E CA 0.034 56.437 56.400 0.004 0.000 0.862 64 E CB 0.036 29.738 29.700 0.003 0.000 0.799 64 E HN 0.293 nan 8.360 nan 0.000 0.518 65 Q N -1.301 118.503 119.800 0.007 0.000 2.503 65 Q HA -0.204 4.249 4.340 0.187 0.000 0.267 65 Q C 0.941 176.946 176.000 0.008 0.000 1.030 65 Q CA 0.338 56.146 55.803 0.008 0.000 1.041 65 Q CB -2.018 26.724 28.738 0.007 0.000 1.406 65 Q HN 0.223 nan 8.270 nan 0.000 0.524 66 V N -1.147 118.771 119.914 0.008 0.000 2.548 66 V HA -0.010 4.222 4.120 0.187 0.000 0.249 66 V C 0.961 177.061 176.094 0.011 0.000 1.055 66 V CA 1.720 64.025 62.300 0.007 0.000 1.065 66 V CB 0.650 32.476 31.823 0.005 0.000 0.681 66 V HN 0.319 nan 8.190 nan 0.000 0.462 67 V N -0.322 119.600 119.914 0.013 0.000 3.188 67 V HA 0.508 4.740 4.120 0.187 0.000 0.305 67 V C -1.259 174.848 176.094 0.021 0.000 1.232 67 V CA -0.969 61.343 62.300 0.020 0.000 1.043 67 V CB 2.596 34.433 31.823 0.023 0.000 1.068 67 V HN 0.557 nan 8.190 nan 0.000 0.439 68 K N 2.488 122.905 120.400 0.028 0.000 2.281 68 K HA 0.645 5.078 4.320 0.187 0.000 0.242 68 K C 0.543 177.167 176.600 0.040 0.000 0.971 68 K CA -0.804 55.501 56.287 0.031 0.000 0.834 68 K CB 1.931 34.450 32.500 0.031 0.000 1.181 68 K HN 0.430 nan 8.250 nan 0.000 0.435 69 R N 1.030 121.557 120.500 0.044 0.000 2.105 69 R HA -0.163 4.289 4.340 0.187 0.000 0.239 69 R C 1.747 178.096 176.300 0.081 0.000 1.135 69 R CA 2.001 58.131 56.100 0.050 0.000 0.967 69 R CB -0.416 29.926 30.300 0.070 0.000 0.861 69 R HN 0.906 nan 8.270 nan 0.000 0.442 70 E N 0.625 120.884 120.200 0.098 0.000 2.265 70 E HA -0.203 4.260 4.350 0.187 0.000 0.196 70 E C 0.930 177.593 176.600 0.104 0.000 0.996 70 E CA 1.268 57.738 56.400 0.116 0.000 0.832 70 E CB 0.074 29.823 29.700 0.081 0.000 0.756 70 E HN 0.594 nan 8.360 nan 0.000 0.491 71 E N -0.049 120.202 120.200 0.084 0.000 2.371 71 E HA 0.058 4.521 4.350 0.187 0.000 0.194 71 E C 0.414 177.083 176.600 0.115 0.000 1.012 71 E CA -0.030 56.424 56.400 0.090 0.000 0.860 71 E CB 0.269 30.009 29.700 0.066 0.000 0.811 71 E HN 0.210 nan 8.360 nan 0.000 0.502 72 L N 0.585 121.867 121.223 0.098 0.000 2.399 72 L HA 0.299 4.751 4.340 0.187 0.000 0.266 72 L C -0.460 176.488 176.870 0.131 0.000 1.114 72 L CA -0.574 54.331 54.840 0.109 0.000 0.804 72 L CB 0.661 42.746 42.059 0.044 0.000 1.146 72 L HN -0.030 nan 8.230 nan 0.000 0.451 73 F N 3.764 123.736 119.950 0.037 0.000 2.646 73 F HA 0.462 5.089 4.527 0.165 0.000 0.364 73 F C -0.656 175.151 175.800 0.011 0.000 1.137 73 F CA -0.640 57.355 58.000 -0.008 0.000 1.085 73 F CB 0.639 39.611 39.000 -0.046 0.000 1.331 73 F HN 0.078 nan 8.300 nan 0.000 0.472 74 I N 6.594 127.040 120.570 -0.207 0.000 2.336 74 I HA 0.401 4.684 4.170 0.187 0.000 0.292 74 I C -0.418 175.634 176.117 -0.108 0.000 0.991 74 I CA -0.909 60.349 61.300 -0.071 0.000 1.227 74 I CB 1.236 39.156 38.000 -0.133 0.000 1.366 74 I HN 0.115 nan 8.210 nan 0.000 0.466 75 V N 5.309 125.275 119.914 0.087 0.000 2.513 75 V HA 0.651 4.884 4.120 0.187 0.000 0.299 75 V C 0.182 176.338 176.094 0.102 0.000 1.035 75 V CA -0.324 62.040 62.300 0.107 0.000 0.889 75 V CB 1.899 33.866 31.823 0.241 0.000 0.988 75 V HN 0.905 nan 8.190 nan 0.000 0.440 76 S N 3.451 119.226 115.700 0.125 0.000 2.806 76 S HA 0.785 5.367 4.470 0.187 0.000 0.306 76 S C -1.505 173.129 174.600 0.056 0.000 1.167 76 S CA -0.820 57.455 58.200 0.125 0.000 0.847 76 S CB 2.036 65.345 63.200 0.182 0.000 1.216 76 S HN 0.728 nan 8.310 nan 0.000 0.532 77 K N 1.026 121.384 120.400 -0.070 0.000 2.498 77 K HA 0.442 4.875 4.320 0.187 0.000 0.254 77 K C -1.734 174.747 176.600 -0.199 0.000 0.933 77 K CA -0.789 55.284 56.287 -0.357 0.000 0.806 77 K CB 1.913 34.123 32.500 -0.485 0.000 1.301 77 K HN 0.427 nan 8.250 nan 0.000 0.432 78 L N 3.399 124.363 121.223 -0.431 0.000 2.369 78 L HA 0.222 4.675 4.340 0.187 0.000 0.279 78 L C -0.229 176.808 176.870 0.277 0.000 1.108 78 L CA 0.002 54.815 54.840 -0.044 0.000 0.852 78 L CB 0.200 42.136 42.059 -0.206 0.000 1.169 78 L HN 0.653 nan 8.230 nan 0.000 0.452 79 W N 5.802 127.282 121.300 0.300 0.000 2.093 79 W HA 0.085 4.841 4.660 0.161 0.000 0.352 79 W C 0.777 177.324 176.519 0.046 0.000 1.294 79 W CA -0.880 56.562 57.345 0.161 0.000 1.290 79 W CB 1.279 30.831 29.460 0.154 0.000 1.149 79 W HN 0.654 nan 8.180 nan 0.000 0.606 80 C N 1.311 119.527 119.300 -1.807 0.000 2.419 80 C HA -0.191 4.381 4.460 0.187 0.000 0.281 80 C C 2.530 176.878 174.990 -1.070 0.000 1.336 80 C CA 1.812 59.806 59.018 -1.706 0.000 1.770 80 C CB -1.767 24.250 27.740 -2.873 0.000 1.929 80 C HN 0.744 nan 8.230 nan 0.000 0.509 81 T N -3.113 110.976 114.554 -0.776 0.000 3.148 81 T HA -0.004 4.458 4.350 0.187 0.000 0.253 81 T C 0.440 174.889 174.700 -0.419 0.000 1.134 81 T CA 0.722 62.555 62.100 -0.444 0.000 1.051 81 T CB -0.508 68.190 68.868 -0.283 0.000 0.959 81 T HN 0.602 nan 8.240 nan 0.000 0.525 82 Y N -0.197 120.146 120.300 0.072 0.000 2.713 82 Y HA 0.436 5.094 4.550 0.181 0.000 0.269 82 Y C 1.551 177.554 175.900 0.172 0.000 1.106 82 Y CA -1.644 56.533 58.100 0.127 0.000 1.174 82 Y CB -0.645 37.898 38.460 0.139 0.000 1.186 82 Y HN 0.413 nan 8.280 nan 0.000 0.555 83 H N -0.463 118.629 119.070 0.037 0.000 2.529 83 H HA 0.013 4.679 4.556 0.182 0.000 0.277 83 H C 0.175 175.537 175.328 0.057 0.000 0.999 83 H CA 0.085 56.151 56.048 0.030 0.000 1.256 83 H CB 0.542 30.290 29.762 -0.024 0.000 1.402 83 H HN 0.298 nan 8.280 nan 0.000 0.566 84 E N 1.470 121.781 120.200 0.185 0.000 2.414 84 E HA -0.073 4.389 4.350 0.187 0.000 0.263 84 E C 1.270 177.930 176.600 0.100 0.000 1.000 84 E CA -0.004 56.470 56.400 0.123 0.000 0.914 84 E CB 0.717 30.480 29.700 0.105 0.000 0.948 84 E HN 0.465 nan 8.360 nan 0.000 0.444 85 K N 1.799 122.242 120.400 0.072 0.000 2.103 85 K HA -0.157 4.275 4.320 0.187 0.000 0.207 85 K C 1.637 178.263 176.600 0.043 0.000 1.048 85 K CA 1.540 57.856 56.287 0.048 0.000 0.930 85 K CB -0.200 32.322 32.500 0.037 0.000 0.716 85 K HN 0.490 nan 8.250 nan 0.000 0.444 86 G N 0.984 109.814 108.800 0.049 0.000 2.679 86 G HA2 -0.046 4.027 3.960 0.187 0.000 0.212 86 G HA3 -0.046 4.027 3.960 0.187 0.000 0.212 86 G C 1.289 176.219 174.900 0.051 0.000 1.137 86 G CA 0.259 45.385 45.100 0.042 0.000 0.787 86 G HN 0.220 nan 8.290 nan 0.000 0.534 87 L N -0.205 121.066 121.223 0.080 0.000 2.556 87 L HA 0.153 4.605 4.340 0.187 0.000 0.226 87 L C 2.503 179.412 176.870 0.064 0.000 1.089 87 L CA -0.147 54.756 54.840 0.104 0.000 0.864 87 L CB 0.264 42.457 42.059 0.223 0.000 1.067 87 L HN 0.008 nan 8.230 nan 0.000 0.477 88 V N 0.666 120.616 119.914 0.060 0.000 2.295 88 V HA -0.299 3.933 4.120 0.187 0.000 0.246 88 V C 2.568 178.660 176.094 -0.005 0.000 1.049 88 V CA 1.981 64.313 62.300 0.052 0.000 1.024 88 V CB -0.394 31.454 31.823 0.043 0.000 0.648 88 V HN 0.422 nan 8.190 nan 0.000 0.447 89 K N 0.150 120.530 120.400 -0.032 0.000 2.057 89 K HA -0.136 4.297 4.320 0.187 0.000 0.207 89 K C 2.145 178.683 176.600 -0.103 0.000 1.049 89 K CA 1.587 57.830 56.287 -0.073 0.000 0.931 89 K CB -0.578 31.886 32.500 -0.061 0.000 0.714 89 K HN 0.492 nan 8.250 nan 0.000 0.440 90 G N 0.307 109.051 108.800 -0.094 0.000 2.422 90 G HA2 -0.239 3.834 3.960 0.187 0.000 0.218 90 G HA3 -0.239 3.834 3.960 0.187 0.000 0.218 90 G C 1.538 176.309 174.900 -0.215 0.000 1.146 90 G CA 0.853 45.879 45.100 -0.125 0.000 0.769 90 G HN 0.430 nan 8.290 nan 0.000 0.547 91 A N -0.093 122.560 122.820 -0.278 0.000 1.902 91 A HA -0.103 4.329 4.320 0.187 0.000 0.217 91 A C 2.579 180.023 177.584 -0.234 0.000 1.181 91 A CA 1.779 53.556 52.037 -0.432 0.000 0.623 91 A CB -1.195 17.503 19.000 -0.504 0.000 0.818 91 A HN 0.496 nan 8.150 nan 0.000 0.443 92 C N -0.479 118.711 119.300 -0.182 0.000 2.432 92 C HA -0.130 4.442 4.460 0.187 0.000 0.277 92 C C 2.778 177.591 174.990 -0.295 0.000 1.249 92 C CA 1.597 60.389 59.018 -0.376 0.000 1.725 92 C CB -1.416 26.008 27.740 -0.527 0.000 2.028 92 C HN 0.678 nan 8.230 nan 0.000 0.477 93 Q N 0.119 119.791 119.800 -0.214 0.000 2.224 93 Q HA -0.199 4.254 4.340 0.187 0.000 0.203 93 Q C 2.147 178.066 176.000 -0.135 0.000 0.970 93 Q CA 1.591 57.298 55.803 -0.160 0.000 0.865 93 Q CB -0.178 28.487 28.738 -0.122 0.000 0.922 93 Q HN 0.598 nan 8.270 nan 0.000 0.445 94 K N 0.590 120.898 120.400 -0.153 0.000 2.057 94 K HA -0.087 4.345 4.320 0.187 0.000 0.206 94 K C 1.939 178.493 176.600 -0.076 0.000 1.050 94 K CA 1.754 57.968 56.287 -0.123 0.000 0.935 94 K CB -0.535 31.849 32.500 -0.195 0.000 0.715 94 K HN -0.029 nan 8.250 nan 0.000 0.439 95 T N 1.351 115.849 114.554 -0.093 0.000 2.684 95 T HA -0.089 4.374 4.350 0.187 0.000 0.267 95 T C 1.680 176.346 174.700 -0.058 0.000 1.036 95 T CA 1.643 63.726 62.100 -0.028 0.000 1.148 95 T CB -0.247 68.618 68.868 -0.004 0.000 0.863 95 T HN 0.140 nan 8.240 nan 0.000 0.436 96 L N 0.686 121.840 121.223 -0.115 0.000 2.042 96 L HA -0.135 4.318 4.340 0.187 0.000 0.210 96 L C 2.856 179.686 176.870 -0.066 0.000 1.076 96 L CA 1.334 56.109 54.840 -0.108 0.000 0.749 96 L CB -0.585 41.396 42.059 -0.130 0.000 0.893 96 L HN 0.288 nan 8.230 nan 0.000 0.432 97 S N -0.358 115.309 115.700 -0.055 0.000 2.356 97 S HA -0.199 4.384 4.470 0.187 0.000 0.223 97 S C 1.631 176.224 174.600 -0.011 0.000 1.032 97 S CA 1.654 59.835 58.200 -0.031 0.000 1.005 97 S CB -0.219 62.964 63.200 -0.030 0.000 0.867 97 S HN 0.414 nan 8.310 nan 0.000 0.449 98 D N 1.091 121.494 120.400 0.005 0.000 2.219 98 D HA 0.011 4.763 4.640 0.187 0.000 0.205 98 D C 1.719 178.031 176.300 0.020 0.000 0.970 98 D CA 0.732 54.749 54.000 0.030 0.000 0.851 98 D CB -0.258 40.585 40.800 0.071 0.000 0.943 98 D HN 0.412 nan 8.370 nan 0.000 0.488 99 L N -0.174 121.050 121.223 0.002 0.000 2.554 99 L HA 0.031 4.483 4.340 0.187 0.000 0.226 99 L C 0.254 177.110 176.870 -0.024 0.000 1.137 99 L CA 0.141 54.974 54.840 -0.010 0.000 0.863 99 L CB -0.176 41.865 42.059 -0.030 0.000 0.985 99 L HN -0.096 nan 8.230 nan 0.000 0.451 100 K N 0.110 120.496 120.400 -0.023 0.000 3.117 100 K HA -0.166 4.266 4.320 0.187 0.000 0.269 100 K C -0.632 175.946 176.600 -0.036 0.000 1.098 100 K CA 0.569 56.842 56.287 -0.023 0.000 0.785 100 K CB -1.891 30.601 32.500 -0.013 0.000 1.242 100 K HN 0.229 nan 8.250 nan 0.000 0.491 101 L N -0.021 121.168 121.223 -0.057 0.000 2.319 101 L HA 0.362 4.815 4.340 0.187 0.000 0.267 101 L C 1.191 178.030 176.870 -0.053 0.000 1.011 101 L CA -0.766 54.026 54.840 -0.080 0.000 0.818 101 L CB 1.315 43.279 42.059 -0.159 0.000 1.316 101 L HN 0.151 nan 8.230 nan 0.000 0.432 102 D N -0.987 119.411 120.400 -0.003 0.000 2.389 102 D HA 0.026 4.779 4.640 0.187 0.000 0.206 102 D C -0.403 175.968 176.300 0.118 0.000 1.055 102 D CA 0.392 54.422 54.000 0.050 0.000 0.856 102 D CB 0.213 41.057 40.800 0.073 0.000 0.957 102 D HN 0.369 nan 8.370 nan 0.000 0.509 103 Y N -1.394 118.840 120.300 -0.110 0.000 2.558 103 Y HA 0.528 5.192 4.550 0.191 0.000 0.333 103 Y C -1.849 173.956 175.900 -0.158 0.000 1.125 103 Y CA -1.651 56.364 58.100 -0.141 0.000 1.039 103 Y CB 0.618 38.999 38.460 -0.131 0.000 1.331 103 Y HN -0.220 nan 8.280 nan 0.000 0.456 104 L N 3.721 124.792 121.223 -0.254 0.000 2.357 104 L HA 0.357 4.809 4.340 0.187 0.000 0.273 104 L C 0.553 177.245 176.870 -0.297 0.000 1.080 104 L CA -0.574 54.062 54.840 -0.340 0.000 0.803 104 L CB 1.150 43.075 42.059 -0.224 0.000 1.174 104 L HN 0.824 nan 8.230 nan 0.000 0.443 105 D N 1.296 121.407 120.400 -0.483 0.000 2.183 105 D HA 0.013 4.766 4.640 0.187 0.000 0.203 105 D C -0.028 176.000 176.300 -0.453 0.000 0.969 105 D CA 1.361 54.990 54.000 -0.618 0.000 0.842 105 D CB 0.597 40.499 40.800 -1.497 0.000 0.957 105 D HN 0.092 nan 8.370 nan 0.000 0.484 106 L N -0.290 120.763 121.223 -0.283 0.000 2.565 106 L HA 0.334 4.786 4.340 0.187 0.000 0.261 106 L C -2.131 174.785 176.870 0.075 0.000 0.932 106 L CA -0.893 53.925 54.840 -0.038 0.000 0.878 106 L CB 2.156 44.285 42.059 0.117 0.000 1.333 106 L HN -0.229 nan 8.230 nan 0.000 0.409 107 Y N 4.875 125.124 120.300 -0.085 0.000 2.361 107 Y HA 0.756 5.422 4.550 0.195 0.000 0.337 107 Y C -1.544 174.319 175.900 -0.061 0.000 0.965 107 Y CA -0.989 57.061 58.100 -0.084 0.000 1.091 107 Y CB 1.599 39.990 38.460 -0.114 0.000 1.182 107 Y HN 0.586 nan 8.280 nan 0.000 0.450 108 L N 6.486 127.515 121.223 -0.323 0.000 2.334 108 L HA 0.540 4.993 4.340 0.187 0.000 0.273 108 L C -0.394 176.253 176.870 -0.373 0.000 1.013 108 L CA -1.119 53.563 54.840 -0.263 0.000 0.816 108 L CB 2.046 43.990 42.059 -0.192 0.000 1.278 108 L HN 0.533 nan 8.230 nan 0.000 0.431 109 I N 1.731 122.178 120.570 -0.206 0.000 2.505 109 I HA -0.063 4.219 4.170 0.187 0.000 0.287 109 I C 1.318 177.436 176.117 0.001 0.000 1.104 109 I CA 0.216 61.447 61.300 -0.115 0.000 1.387 109 I CB 0.412 38.410 38.000 -0.003 0.000 1.404 109 I HN 0.716 nan 8.210 nan 0.000 0.528 110 H N 5.836 124.867 119.070 -0.066 0.000 2.353 110 H HA -0.066 4.634 4.556 0.241 0.000 0.300 110 H C -0.299 174.889 175.328 -0.233 0.000 1.090 110 H CA 1.195 57.203 56.048 -0.067 0.000 1.327 110 H CB 0.430 30.270 29.762 0.130 0.000 1.383 110 H HN 0.537 nan 8.280 nan 0.000 0.508 111 W N -1.327 120.030 121.300 0.095 0.000 3.107 111 W HA 0.255 5.060 4.660 0.242 0.000 0.331 111 W C -1.800 174.703 176.519 -0.027 0.000 1.204 111 W CA -2.085 55.236 57.345 -0.039 0.000 1.184 111 W CB 1.377 30.616 29.460 -0.369 0.000 1.421 111 W HN -0.139 nan 8.180 nan 0.000 0.544 112 P HA -0.058 nan 4.420 nan 0.000 0.226 112 P C 0.563 177.742 177.300 -0.201 0.000 1.153 112 P CA 1.043 63.920 63.100 -0.372 0.000 0.777 112 P CB -0.015 31.052 31.700 -1.056 0.000 0.794 113 T N -1.414 112.912 114.554 -0.379 0.000 2.737 113 T HA 0.512 4.975 4.350 0.187 0.000 0.296 113 T C 0.737 174.893 174.700 -0.906 0.000 0.922 113 T CA -0.711 60.914 62.100 -0.792 0.000 1.079 113 T CB 0.799 69.128 68.868 -0.898 0.000 0.892 113 T HN 0.018 nan 8.240 nan 0.000 0.514 114 G N 3.092 111.553 108.800 -0.565 0.000 2.390 114 G HA2 0.528 4.601 3.960 0.187 0.000 0.270 114 G HA3 0.528 4.601 3.960 0.187 0.000 0.270 114 G C -0.814 174.043 174.900 -0.072 0.000 1.211 114 G CA -0.582 44.102 45.100 -0.693 0.000 0.842 114 G HN 0.606 nan 8.290 nan 0.000 0.519 115 F N 0.375 120.098 119.950 -0.378 0.000 2.507 115 F HA 0.472 5.115 4.527 0.193 0.000 0.327 115 F C 0.784 176.491 175.800 -0.155 0.000 1.068 115 F CA -2.107 55.761 58.000 -0.220 0.000 0.965 115 F CB 1.722 40.552 39.000 -0.282 0.000 1.192 115 F HN 0.344 nan 8.300 nan 0.000 0.476 116 K N 4.471 124.937 120.400 0.109 0.000 2.504 116 K HA -0.005 4.427 4.320 0.187 0.000 0.278 116 K C -2.396 174.226 176.600 0.036 0.000 1.025 116 K CA -0.873 55.442 56.287 0.046 0.000 1.093 116 K CB 0.125 32.639 32.500 0.023 0.000 0.873 116 K HN 0.240 nan 8.250 nan 0.000 0.483 117 P HA 0.167 nan 4.420 nan 0.000 0.272 117 P C -0.118 177.202 177.300 0.034 0.000 1.223 117 P CA -0.036 63.075 63.100 0.018 0.000 0.784 117 P CB 1.120 32.848 31.700 0.047 0.000 0.923 118 G N 1.154 109.977 108.800 0.039 0.000 2.359 118 G HA2 -0.022 4.050 3.960 0.187 0.000 0.293 118 G HA3 -0.022 4.050 3.960 0.187 0.000 0.293 118 G C 0.279 175.216 174.900 0.061 0.000 1.300 118 G CA -0.579 44.553 45.100 0.053 0.000 0.888 118 G HN 0.298 nan 8.290 nan 0.000 0.541 119 K N -0.025 120.403 120.400 0.048 0.000 2.097 119 K HA 0.007 4.440 4.320 0.187 0.000 0.205 119 K C 0.402 176.983 176.600 -0.032 0.000 1.050 119 K CA 1.121 57.423 56.287 0.025 0.000 0.938 119 K CB -0.063 32.439 32.500 0.003 0.000 0.718 119 K HN 0.458 nan 8.250 nan 0.000 0.442 120 E N 0.551 120.751 120.200 -0.001 0.000 2.360 120 E HA -0.006 4.456 4.350 0.187 0.000 0.269 120 E C 0.466 177.162 176.600 0.159 0.000 1.022 120 E CA -0.083 56.325 56.400 0.014 0.000 0.887 120 E CB 0.207 29.944 29.700 0.061 0.000 0.990 120 E HN -0.043 nan 8.360 nan 0.000 0.426 121 F N 0.989 121.018 119.950 0.132 0.000 2.234 121 F HA 0.053 4.703 4.527 0.204 0.000 0.299 121 F C 0.577 176.443 175.800 0.110 0.000 1.087 121 F CA 0.673 58.742 58.000 0.115 0.000 1.340 121 F CB -0.012 38.950 39.000 -0.063 0.000 1.031 121 F HN 0.363 nan 8.300 nan 0.000 0.500 122 F N 1.156 121.363 119.950 0.429 0.000 2.660 122 F HA 0.321 4.956 4.527 0.179 0.000 0.352 122 F C -2.402 173.409 175.800 0.018 0.000 1.257 122 F CA -2.581 55.541 58.000 0.203 0.000 1.200 122 F CB 0.519 39.602 39.000 0.138 0.000 1.473 122 F HN -0.286 nan 8.300 nan 0.000 0.561 123 P HA 0.155 nan 4.420 nan 0.000 0.271 123 P C -0.678 176.590 177.300 -0.052 0.000 1.233 123 P CA 0.293 63.406 63.100 0.021 0.000 0.764 123 P CB 1.233 32.937 31.700 0.007 0.000 0.825 124 L N 3.572 124.783 121.223 -0.020 0.000 2.346 124 L HA 0.344 4.797 4.340 0.187 0.000 0.276 124 L C 1.023 177.871 176.870 -0.038 0.000 1.006 124 L CA -0.942 53.870 54.840 -0.046 0.000 0.817 124 L CB 1.594 43.635 42.059 -0.029 0.000 1.272 124 L HN 0.333 nan 8.230 nan 0.000 0.421 125 D N 0.365 120.735 120.400 -0.050 0.000 2.425 125 D HA -0.020 4.733 4.640 0.187 0.000 0.274 125 D C 0.962 177.244 176.300 -0.030 0.000 1.242 125 D CA -0.313 53.664 54.000 -0.038 0.000 1.060 125 D CB 0.355 41.128 40.800 -0.044 0.000 1.112 125 D HN 0.684 nan 8.370 nan 0.000 0.561 126 E N -0.911 119.274 120.200 -0.026 0.000 2.150 126 E HA -0.125 4.338 4.350 0.187 0.000 0.193 126 E C 0.934 177.520 176.600 -0.023 0.000 0.985 126 E CA 1.103 57.490 56.400 -0.021 0.000 0.814 126 E CB -0.219 29.471 29.700 -0.018 0.000 0.752 126 E HN 0.259 nan 8.360 nan 0.000 0.466 127 S N -0.715 114.967 115.700 -0.029 0.000 2.554 127 S HA 0.425 5.007 4.470 0.187 0.000 0.226 127 S C 1.102 175.679 174.600 -0.039 0.000 0.980 127 S CA -0.117 58.064 58.200 -0.031 0.000 0.939 127 S CB 1.265 64.448 63.200 -0.029 0.000 0.832 127 S HN 0.620 nan 8.310 nan 0.000 0.486 128 G N 2.106 110.878 108.800 -0.046 0.000 2.229 128 G HA2 -0.183 3.889 3.960 0.187 0.000 0.189 128 G HA3 -0.183 3.889 3.960 0.187 0.000 0.189 128 G C -0.329 174.525 174.900 -0.077 0.000 1.000 128 G CA -0.789 44.277 45.100 -0.056 0.000 0.663 128 G HN 0.438 nan 8.290 nan 0.000 0.493 129 N N 0.875 119.527 118.700 -0.080 0.000 2.530 129 N HA 0.407 5.260 4.740 0.187 0.000 0.277 129 N C 0.532 175.967 175.510 -0.125 0.000 1.168 129 N CA -0.129 52.861 53.050 -0.100 0.000 0.979 129 N CB 2.135 40.571 38.487 -0.085 0.000 1.141 129 N HN 0.073 nan 8.380 nan 0.000 0.459 130 V N 1.507 121.315 119.914 -0.175 0.000 2.740 130 V HA -0.003 4.230 4.120 0.187 0.000 0.303 130 V C 0.588 176.556 176.094 -0.211 0.000 1.054 130 V CA -0.407 61.721 62.300 -0.286 0.000 1.106 130 V CB 1.084 32.553 31.823 -0.590 0.000 0.957 130 V HN 0.323 nan 8.190 nan 0.000 0.486 131 V N 7.842 127.635 119.914 -0.202 0.000 2.389 131 V HA 0.234 4.466 4.120 0.187 0.000 0.264 131 V C -1.843 174.206 176.094 -0.075 0.000 1.049 131 V CA -1.343 60.889 62.300 -0.113 0.000 0.932 131 V CB 0.885 32.665 31.823 -0.072 0.000 1.011 131 V HN 0.791 nan 8.190 nan 0.000 0.475 132 P HA 0.269 nan 4.420 nan 0.000 0.276 132 P C -0.383 176.932 177.300 0.025 0.000 1.261 132 P CA -0.313 62.801 63.100 0.023 0.000 0.800 132 P CB 0.876 32.432 31.700 -0.240 0.000 1.066 133 S N -1.243 114.499 115.700 0.069 0.000 2.638 133 S HA 0.301 4.883 4.470 0.187 0.000 0.298 133 S C -0.066 174.545 174.600 0.018 0.000 1.111 133 S CA -0.622 57.597 58.200 0.032 0.000 1.027 133 S CB 0.687 63.909 63.200 0.036 0.000 1.064 133 S HN 0.373 nan 8.310 nan 0.000 0.525 134 D N 1.698 122.106 120.400 0.015 0.000 2.688 134 D HA 0.252 5.004 4.640 0.187 0.000 0.228 134 D C 0.138 176.463 176.300 0.042 0.000 1.116 134 D CA -0.118 53.890 54.000 0.014 0.000 1.023 134 D CB -0.740 40.064 40.800 0.008 0.000 1.100 134 D HN 0.675 nan 8.370 nan 0.000 0.487 135 T N -0.402 114.192 114.554 0.065 0.000 2.924 135 T HA 0.590 5.053 4.350 0.187 0.000 0.291 135 T C -0.254 174.513 174.700 0.113 0.000 1.045 135 T CA -1.191 60.971 62.100 0.102 0.000 1.015 135 T CB 1.792 70.751 68.868 0.152 0.000 1.103 135 T HN 0.307 nan 8.240 nan 0.000 0.496 136 N N 0.716 119.487 118.700 0.117 0.000 2.357 136 N HA 0.342 5.194 4.740 0.187 0.000 0.284 136 N C 0.577 176.159 175.510 0.121 0.000 1.236 136 N CA -0.956 52.155 53.050 0.102 0.000 0.774 136 N CB 1.908 40.435 38.487 0.068 0.000 1.534 136 N HN 0.517 nan 8.380 nan 0.000 0.478 137 I N 0.623 121.255 120.570 0.104 0.000 2.208 137 I HA -0.270 4.012 4.170 0.187 0.000 0.245 137 I C 2.147 178.377 176.117 0.188 0.000 1.097 137 I CA 1.315 62.703 61.300 0.146 0.000 1.363 137 I CB -0.143 37.913 38.000 0.095 0.000 1.051 137 I HN 0.452 nan 8.210 nan 0.000 0.413 138 L N -0.085 121.223 121.223 0.142 0.000 2.093 138 L HA -0.206 4.247 4.340 0.187 0.000 0.208 138 L C 2.073 179.055 176.870 0.187 0.000 1.085 138 L CA 1.154 56.096 54.840 0.169 0.000 0.755 138 L CB -0.669 41.454 42.059 0.108 0.000 0.904 138 L HN 0.253 nan 8.230 nan 0.000 0.435 139 D N -0.641 119.838 120.400 0.132 0.000 2.149 139 D HA -0.115 4.637 4.640 0.187 0.000 0.201 139 D C 2.190 178.549 176.300 0.098 0.000 0.972 139 D CA 1.377 55.439 54.000 0.104 0.000 0.835 139 D CB -0.076 40.771 40.800 0.079 0.000 0.966 139 D HN 0.222 nan 8.370 nan 0.000 0.476 140 T N 0.281 114.898 114.554 0.105 0.000 2.777 140 T HA -0.150 4.312 4.350 0.187 0.000 0.266 140 T C 1.653 176.400 174.700 0.079 0.000 1.040 140 T CA 0.575 62.701 62.100 0.043 0.000 1.141 140 T CB -0.240 68.592 68.868 -0.060 0.000 0.868 140 T HN 0.364 nan 8.240 nan 0.000 0.444 141 W N 1.956 123.251 121.300 -0.008 0.000 2.338 141 W HA -0.168 4.596 4.660 0.174 0.000 0.304 141 W C 2.518 179.050 176.519 0.021 0.000 1.212 141 W CA 1.225 58.571 57.345 0.001 0.000 1.264 141 W CB -0.372 29.102 29.460 0.023 0.000 1.142 141 W HN 0.299 nan 8.180 nan 0.000 0.512 142 A N 0.804 123.665 122.820 0.068 0.000 1.933 142 A HA -0.110 4.323 4.320 0.187 0.000 0.218 142 A C 2.115 179.638 177.584 -0.102 0.000 1.175 142 A CA 2.548 54.574 52.037 -0.019 0.000 0.628 142 A CB -1.248 17.785 19.000 0.055 0.000 0.814 142 A HN 0.315 nan 8.150 nan 0.000 0.444 143 A N -0.789 121.984 122.820 -0.078 0.000 1.930 143 A HA -0.090 4.343 4.320 0.187 0.000 0.217 143 A C 2.170 179.664 177.584 -0.149 0.000 1.175 143 A CA 1.802 53.792 52.037 -0.080 0.000 0.627 143 A CB -0.473 18.509 19.000 -0.031 0.000 0.815 143 A HN 0.437 nan 8.150 nan 0.000 0.443 144 M N -0.234 119.211 119.600 -0.259 0.000 2.108 144 M HA -0.173 4.419 4.480 0.187 0.000 0.261 144 M C 1.866 177.907 176.300 -0.432 0.000 1.066 144 M CA 1.567 56.648 55.300 -0.365 0.000 1.107 144 M CB -1.480 30.754 32.600 -0.610 0.000 1.356 144 M HN 0.539 nan 8.290 nan 0.000 0.406 145 E N 0.041 119.945 120.200 -0.494 0.000 2.118 145 E HA -0.189 4.274 4.350 0.187 0.000 0.195 145 E C 1.936 178.459 176.600 -0.128 0.000 0.992 145 E CA 0.872 57.107 56.400 -0.275 0.000 0.804 145 E CB -0.082 29.558 29.700 -0.099 0.000 0.741 145 E HN 0.487 nan 8.360 nan 0.000 0.458 146 E N 0.642 120.774 120.200 -0.113 0.000 2.160 146 E HA -0.179 4.283 4.350 0.187 0.000 0.195 146 E C 2.240 178.781 176.600 -0.098 0.000 0.991 146 E CA 0.745 57.103 56.400 -0.070 0.000 0.810 146 E CB -0.127 29.539 29.700 -0.057 0.000 0.742 146 E HN 0.369 nan 8.360 nan 0.000 0.466 147 L N 0.362 121.500 121.223 -0.140 0.000 2.093 147 L HA -0.148 4.304 4.340 0.187 0.000 0.208 147 L C 2.537 179.302 176.870 -0.175 0.000 1.085 147 L CA 0.650 55.399 54.840 -0.152 0.000 0.755 147 L CB -0.519 41.443 42.059 -0.162 0.000 0.904 147 L HN -0.025 nan 8.230 nan 0.000 0.435 148 V N -0.476 119.291 119.914 -0.244 0.000 2.358 148 V HA -0.254 3.979 4.120 0.187 0.000 0.246 148 V C 1.890 177.883 176.094 -0.169 0.000 1.047 148 V CA 1.759 63.875 62.300 -0.307 0.000 1.035 148 V CB -0.499 30.898 31.823 -0.709 0.000 0.658 148 V HN 0.404 nan 8.190 nan 0.000 0.452 149 D N -0.079 120.275 120.400 -0.076 0.000 2.350 149 D HA -0.095 4.657 4.640 0.187 0.000 0.216 149 D C 1.903 178.185 176.300 -0.030 0.000 0.968 149 D CA 0.764 54.767 54.000 0.005 0.000 0.894 149 D CB -0.006 40.831 40.800 0.063 0.000 0.909 149 D HN 0.599 nan 8.370 nan 0.000 0.520 150 E N -0.792 119.371 120.200 -0.061 0.000 2.474 150 E HA 0.239 4.702 4.350 0.187 0.000 0.195 150 E C 1.255 177.811 176.600 -0.074 0.000 1.039 150 E CA 0.244 56.607 56.400 -0.063 0.000 0.881 150 E CB 0.668 30.326 29.700 -0.069 0.000 0.970 150 E HN 0.155 nan 8.360 nan 0.000 0.486 151 G N 1.356 110.103 108.800 -0.088 0.000 2.148 151 G HA2 -0.319 3.754 3.960 0.187 0.000 0.254 151 G HA3 -0.319 3.754 3.960 0.187 0.000 0.254 151 G C 0.853 175.702 174.900 -0.085 0.000 0.981 151 G CA 0.450 45.492 45.100 -0.096 0.000 0.670 151 G HN 0.283 nan 8.290 nan 0.000 0.528 152 L N -0.537 120.628 121.223 -0.097 0.000 2.240 152 L HA 0.292 4.745 4.340 0.187 0.000 0.211 152 L C 1.446 178.260 176.870 -0.094 0.000 1.106 152 L CA 1.374 56.153 54.840 -0.101 0.000 0.793 152 L CB -0.058 41.907 42.059 -0.157 0.000 0.927 152 L HN 0.568 nan 8.230 nan 0.000 0.446 153 V N -4.729 115.118 119.914 -0.111 0.000 2.888 153 V HA 0.319 4.552 4.120 0.187 0.000 0.309 153 V C 0.243 176.280 176.094 -0.094 0.000 1.114 153 V CA -0.964 61.277 62.300 -0.099 0.000 0.940 153 V CB 2.133 33.866 31.823 -0.149 0.000 1.021 153 V HN 0.029 nan 8.190 nan 0.000 0.426 154 K N 2.250 122.623 120.400 -0.045 0.000 2.243 154 K HA 0.607 5.039 4.320 0.187 0.000 0.201 154 K C 0.589 177.127 176.600 -0.103 0.000 1.051 154 K CA 1.257 57.504 56.287 -0.067 0.000 0.970 154 K CB 0.681 33.177 32.500 -0.006 0.000 0.755 154 K HN 1.055 nan 8.250 nan 0.000 0.465 155 A N 1.298 124.062 122.820 -0.094 0.000 2.594 155 A HA 0.615 5.048 4.320 0.187 0.000 0.295 155 A C -1.159 176.393 177.584 -0.053 0.000 1.071 155 A CA -0.942 51.058 52.037 -0.062 0.000 0.685 155 A CB 1.108 20.135 19.000 0.045 0.000 1.285 155 A HN 0.220 nan 8.150 nan 0.000 0.405 156 I N -0.961 119.585 120.570 -0.040 0.000 2.785 156 I HA 1.003 5.286 4.170 0.187 0.000 0.302 156 I C 0.169 176.408 176.117 0.203 0.000 1.069 156 I CA -0.803 60.492 61.300 -0.009 0.000 1.045 156 I CB 2.305 40.137 38.000 -0.280 0.000 1.236 156 I HN 0.954 nan 8.210 nan 0.000 0.429 157 G N 3.825 112.746 108.800 0.202 0.000 2.706 157 G HA2 0.688 4.760 3.960 0.187 0.000 0.307 157 G HA3 0.688 4.760 3.960 0.187 0.000 0.307 157 G C -1.260 173.659 174.900 0.032 0.000 1.307 157 G CA -0.785 44.421 45.100 0.177 0.000 0.790 157 G HN 0.957 nan 8.290 nan 0.000 0.503 158 I N -2.693 117.748 120.570 -0.214 0.000 3.145 158 I HA 0.901 5.183 4.170 0.187 0.000 0.313 158 I C -1.054 174.877 176.117 -0.309 0.000 1.122 158 I CA -1.066 59.920 61.300 -0.523 0.000 0.987 158 I CB 2.061 39.246 38.000 -1.358 0.000 1.236 158 I HN 0.660 nan 8.210 nan 0.000 0.453 159 S N 2.138 117.702 115.700 -0.227 0.000 2.546 159 S HA 0.423 5.006 4.470 0.187 0.000 0.272 159 S C -0.356 174.245 174.600 0.002 0.000 1.140 159 S CA -0.469 57.684 58.200 -0.079 0.000 0.920 159 S CB 0.839 63.963 63.200 -0.126 0.000 1.083 159 S HN 0.919 nan 8.310 nan 0.000 0.476 160 N N 1.267 119.956 118.700 -0.018 0.000 2.747 160 N HA -0.150 4.702 4.740 0.187 0.000 0.249 160 N C -1.198 174.370 175.510 0.097 0.000 1.107 160 N CA 0.881 53.894 53.050 -0.063 0.000 0.707 160 N CB -1.456 36.586 38.487 -0.741 0.000 1.054 160 N HN 0.432 nan 8.380 nan 0.000 0.555 161 F N 1.683 121.569 119.950 -0.107 0.000 2.404 161 F HA 0.287 4.924 4.527 0.184 0.000 0.339 161 F C 1.394 177.165 175.800 -0.049 0.000 1.105 161 F CA -1.346 56.593 58.000 -0.102 0.000 1.087 161 F CB 0.747 39.687 39.000 -0.100 0.000 1.143 161 F HN 0.076 nan 8.300 nan 0.000 0.491 162 N N 0.836 119.550 118.700 0.023 0.000 2.379 162 N HA 0.057 4.909 4.740 0.187 0.000 0.260 162 N C 0.896 176.377 175.510 -0.048 0.000 1.254 162 N CA -0.032 53.025 53.050 0.012 0.000 0.958 162 N CB -0.046 38.403 38.487 -0.063 0.000 1.208 162 N HN 0.731 nan 8.380 nan 0.000 0.532 163 H N -1.207 117.679 119.070 -0.307 0.000 2.423 163 H HA 0.063 4.730 4.556 0.185 0.000 0.297 163 H C 1.301 176.328 175.328 -0.501 0.000 1.075 163 H CA 1.203 56.903 56.048 -0.580 0.000 1.342 163 H CB -0.131 29.005 29.762 -1.043 0.000 1.395 163 H HN 0.406 nan 8.280 nan 0.000 0.530 164 L N 0.280 120.941 121.223 -0.936 0.000 2.156 164 L HA -0.113 4.339 4.340 0.187 0.000 0.208 164 L C 2.572 179.251 176.870 -0.319 0.000 1.095 164 L CA 1.151 55.583 54.840 -0.680 0.000 0.770 164 L CB -0.398 41.321 42.059 -0.566 0.000 0.914 164 L HN 0.428 nan 8.230 nan 0.000 0.439 165 Q N -0.539 119.125 119.800 -0.227 0.000 2.123 165 Q HA -0.137 4.316 4.340 0.187 0.000 0.199 165 Q C 2.386 178.430 176.000 0.073 0.000 0.966 165 Q CA 1.221 56.963 55.803 -0.100 0.000 0.845 165 Q CB -0.095 28.507 28.738 -0.226 0.000 0.907 165 Q HN 0.334 nan 8.270 nan 0.000 0.439 166 V N 1.292 121.257 119.914 0.086 0.000 2.295 166 V HA -0.297 3.935 4.120 0.187 0.000 0.246 166 V C 2.179 178.286 176.094 0.023 0.000 1.049 166 V CA 2.191 64.538 62.300 0.078 0.000 1.024 166 V CB -0.625 31.309 31.823 0.185 0.000 0.648 166 V HN 0.423 nan 8.190 nan 0.000 0.447 167 E N -0.487 119.719 120.200 0.011 0.000 2.130 167 E HA -0.270 4.193 4.350 0.187 0.000 0.196 167 E C 2.296 178.877 176.600 -0.032 0.000 0.998 167 E CA 1.519 57.933 56.400 0.022 0.000 0.806 167 E CB -0.076 29.593 29.700 -0.051 0.000 0.738 167 E HN 0.366 nan 8.360 nan 0.000 0.459 168 M N 0.295 119.858 119.600 -0.061 0.000 2.080 168 M HA -0.180 4.413 4.480 0.187 0.000 0.260 168 M C 2.335 178.599 176.300 -0.061 0.000 1.068 168 M CA 1.391 56.660 55.300 -0.052 0.000 1.109 168 M CB -0.791 31.781 32.600 -0.047 0.000 1.342 168 M HN 0.262 nan 8.290 nan 0.000 0.405 169 I N -0.181 120.319 120.570 -0.117 0.000 2.202 169 I HA -0.304 3.978 4.170 0.187 0.000 0.242 169 I C 2.314 178.320 176.117 -0.186 0.000 1.091 169 I CA 0.924 62.072 61.300 -0.254 0.000 1.368 169 I CB -0.415 37.226 38.000 -0.598 0.000 1.058 169 I HN 0.223 nan 8.210 nan 0.000 0.410 170 L N 0.589 121.734 121.223 -0.130 0.000 2.127 170 L HA -0.219 4.233 4.340 0.187 0.000 0.211 170 L C 1.478 178.330 176.870 -0.030 0.000 1.089 170 L CA 1.263 56.063 54.840 -0.067 0.000 0.757 170 L CB -0.639 41.409 42.059 -0.019 0.000 0.899 170 L HN 0.373 nan 8.230 nan 0.000 0.434 171 N N -0.149 118.537 118.700 -0.023 0.000 2.270 171 N HA 0.013 4.865 4.740 0.187 0.000 0.198 171 N C 0.361 175.870 175.510 -0.001 0.000 1.117 171 N CA 0.169 53.215 53.050 -0.006 0.000 0.845 171 N CB 0.184 38.669 38.487 -0.003 0.000 0.980 171 N HN 0.250 nan 8.380 nan 0.000 0.486 172 K N 2.544 122.944 120.400 -0.000 0.000 2.447 172 K HA 0.095 4.527 4.320 0.187 0.000 0.281 172 K C -2.359 174.258 176.600 0.030 0.000 1.031 172 K CA -1.167 55.134 56.287 0.023 0.000 1.019 172 K CB 0.496 33.026 32.500 0.050 0.000 0.918 172 K HN -0.111 nan 8.250 nan 0.000 0.476 173 P HA 0.030 nan 4.420 nan 0.000 0.265 173 P C 0.237 177.556 177.300 0.032 0.000 1.193 173 P CA 0.494 63.607 63.100 0.023 0.000 0.765 173 P CB 0.716 32.427 31.700 0.019 0.000 0.823 174 G N 1.479 110.293 108.800 0.024 0.000 2.148 174 G HA2 -0.275 3.797 3.960 0.187 0.000 0.254 174 G HA3 -0.275 3.797 3.960 0.187 0.000 0.254 174 G C -0.032 174.893 174.900 0.041 0.000 0.981 174 G CA -0.183 44.932 45.100 0.025 0.000 0.670 174 G HN 0.615 nan 8.290 nan 0.000 0.528 175 L N 0.117 121.374 121.223 0.057 0.000 2.578 175 L HA 0.384 4.837 4.340 0.187 0.000 0.279 175 L C 1.447 178.340 176.870 0.038 0.000 1.227 175 L CA 1.444 56.345 54.840 0.102 0.000 0.900 175 L CB 0.436 42.547 42.059 0.087 0.000 1.144 175 L HN 0.280 nan 8.230 nan 0.000 0.496 176 K N 3.804 124.228 120.400 0.040 0.000 2.262 176 K HA 0.143 4.575 4.320 0.187 0.000 0.200 176 K C -0.723 175.610 176.600 -0.446 0.000 1.058 176 K CA 0.588 56.757 56.287 -0.196 0.000 0.974 176 K CB 0.293 32.681 32.500 -0.186 0.000 0.910 176 K HN 0.443 nan 8.250 nan 0.000 0.484 177 Y N 1.325 121.737 120.300 0.188 0.000 2.373 177 Y HA 0.298 4.962 4.550 0.190 0.000 0.336 177 Y C -0.478 175.642 175.900 0.366 0.000 0.979 177 Y CA -1.165 57.062 58.100 0.212 0.000 1.080 177 Y CB 1.491 40.038 38.460 0.145 0.000 1.190 177 Y HN -0.291 nan 8.280 nan 0.000 0.446 178 K N 4.448 125.051 120.400 0.339 0.000 2.295 178 K HA 0.236 4.668 4.320 0.187 0.000 0.270 178 K C -2.529 174.243 176.600 0.287 0.000 1.011 178 K CA -1.612 54.802 56.287 0.213 0.000 0.953 178 K CB 0.314 32.863 32.500 0.083 0.000 0.956 178 K HN 0.279 nan 8.250 nan 0.000 0.477 179 P HA -0.080 nan 4.420 nan 0.000 0.265 179 P C -0.470 176.886 177.300 0.093 0.000 1.193 179 P CA 0.294 63.451 63.100 0.096 0.000 0.765 179 P CB 0.863 32.395 31.700 -0.280 0.000 0.823 180 A N 3.149 126.049 122.820 0.133 0.000 1.984 180 A HA 0.179 4.612 4.320 0.187 0.000 0.214 180 A C 0.621 178.231 177.584 0.044 0.000 1.173 180 A CA 1.212 53.301 52.037 0.088 0.000 0.673 180 A CB 0.044 19.108 19.000 0.108 0.000 0.830 180 A HN 0.423 nan 8.150 nan 0.000 0.453 181 V N 0.239 120.172 119.914 0.032 0.000 2.888 181 V HA 0.377 4.609 4.120 0.187 0.000 0.309 181 V C -1.533 174.543 176.094 -0.029 0.000 1.114 181 V CA -0.993 61.314 62.300 0.011 0.000 0.940 181 V CB 2.050 33.896 31.823 0.038 0.000 1.021 181 V HN 0.379 nan 8.190 nan 0.000 0.426 182 N N 2.903 121.587 118.700 -0.026 0.000 2.443 182 N HA 0.311 5.163 4.740 0.187 0.000 0.269 182 N C -0.799 174.714 175.510 0.005 0.000 0.985 182 N CA -0.368 52.659 53.050 -0.039 0.000 0.921 182 N CB 1.924 40.403 38.487 -0.013 0.000 1.195 182 N HN 0.812 nan 8.380 nan 0.000 0.492 183 Q N 4.786 124.598 119.800 0.019 0.000 2.331 183 Q HA 0.483 4.936 4.340 0.187 0.000 0.257 183 Q C -0.613 175.463 176.000 0.126 0.000 0.957 183 Q CA -0.559 55.299 55.803 0.093 0.000 0.923 183 Q CB 0.509 29.321 28.738 0.124 0.000 1.212 183 Q HN 0.732 nan 8.270 nan 0.000 0.443 184 I N -0.212 120.370 120.570 0.019 0.000 2.969 184 I HA 0.552 4.834 4.170 0.187 0.000 0.307 184 I C -0.664 175.008 176.117 -0.741 0.000 1.149 184 I CA -1.231 59.943 61.300 -0.210 0.000 1.008 184 I CB 2.092 40.025 38.000 -0.111 0.000 1.232 184 I HN 0.539 nan 8.210 nan 0.000 0.435 185 E N 2.627 122.089 120.200 -1.231 0.000 2.376 185 E HA 0.291 4.753 4.350 0.187 0.000 0.266 185 E C -1.482 174.811 176.600 -0.512 0.000 1.009 185 E CA -0.136 55.593 56.400 -1.118 0.000 0.902 185 E CB 0.997 30.299 29.700 -0.663 0.000 0.972 185 E HN 0.735 nan 8.360 nan 0.000 0.439 186 C N 5.359 124.459 119.300 -0.334 0.000 3.046 186 C HA 0.585 5.157 4.460 0.187 0.000 0.388 186 C C -1.802 173.115 174.990 -0.123 0.000 1.041 186 C CA -0.362 58.478 59.018 -0.297 0.000 1.241 186 C CB 0.123 27.748 27.740 -0.192 0.000 1.638 186 C HN 1.067 nan 8.230 nan 0.000 0.539 187 H N 2.228 121.372 119.070 0.123 0.000 2.876 187 H HA 0.460 5.123 4.556 0.179 0.000 0.284 187 H C -2.991 172.500 175.328 0.272 0.000 1.445 187 H CA -1.153 55.018 56.048 0.205 0.000 1.141 187 H CB -0.101 29.749 29.762 0.146 0.000 1.816 187 H HN 0.084 nan 8.280 nan 0.000 0.511 188 P HA -0.113 nan 4.420 nan 0.000 0.221 188 P C 0.296 177.861 177.300 0.441 0.000 1.145 188 P CA 1.360 64.622 63.100 0.270 0.000 0.795 188 P CB -0.005 31.685 31.700 -0.016 0.000 0.775 189 Y N -1.956 118.701 120.300 0.594 0.000 2.482 189 Y HA 0.342 5.005 4.550 0.189 0.000 0.270 189 Y C 1.026 177.155 175.900 0.381 0.000 1.152 189 Y CA -0.537 57.857 58.100 0.491 0.000 1.292 189 Y CB -0.200 38.578 38.460 0.531 0.000 1.070 189 Y HN -0.132 nan 8.280 nan 0.000 0.528 190 L N 0.396 121.765 121.223 0.244 0.000 2.457 190 L HA 0.267 4.719 4.340 0.187 0.000 0.259 190 L C 0.908 177.706 176.870 -0.120 0.000 1.377 190 L CA 0.077 54.891 54.840 -0.044 0.000 0.887 190 L CB 0.243 42.147 42.059 -0.259 0.000 1.085 190 L HN 0.064 nan 8.230 nan 0.000 0.509 191 T N -2.155 112.412 114.554 0.022 0.000 3.067 191 T HA 0.011 4.474 4.350 0.187 0.000 0.261 191 T C 0.687 175.358 174.700 -0.048 0.000 1.110 191 T CA 0.510 62.627 62.100 0.029 0.000 1.113 191 T CB -0.126 68.811 68.868 0.115 0.000 0.917 191 T HN 0.537 nan 8.240 nan 0.000 0.499 192 Q N -0.045 119.720 119.800 -0.059 0.000 2.487 192 Q HA -0.218 4.235 4.340 0.187 0.000 0.279 192 Q C 0.597 176.549 176.000 -0.080 0.000 1.228 192 Q CA 0.948 56.709 55.803 -0.070 0.000 0.873 192 Q CB -1.800 26.884 28.738 -0.090 0.000 1.260 192 Q HN 0.647 nan 8.270 nan 0.000 0.471 193 E N 0.756 120.903 120.200 -0.088 0.000 2.038 193 E HA -0.127 4.336 4.350 0.187 0.000 0.195 193 E C 1.770 178.264 176.600 -0.177 0.000 1.000 193 E CA 1.620 57.953 56.400 -0.112 0.000 0.803 193 E CB 0.070 29.712 29.700 -0.096 0.000 0.750 193 E HN 0.377 nan 8.360 nan 0.000 0.448 194 K N -0.274 119.944 120.400 -0.303 0.000 2.103 194 K HA -0.086 4.346 4.320 0.187 0.000 0.204 194 K C 2.047 178.417 176.600 -0.383 0.000 1.052 194 K CA 0.668 56.602 56.287 -0.589 0.000 0.945 194 K CB -0.131 31.555 32.500 -1.356 0.000 0.722 194 K HN 0.068 nan 8.250 nan 0.000 0.443 195 L N 1.529 122.694 121.223 -0.097 0.000 2.109 195 L HA -0.075 4.378 4.340 0.187 0.000 0.207 195 L C 1.825 178.778 176.870 0.139 0.000 1.086 195 L CA 1.346 56.309 54.840 0.205 0.000 0.760 195 L CB -0.177 42.019 42.059 0.229 0.000 0.910 195 L HN 0.104 nan 8.230 nan 0.000 0.437 196 I N -0.811 119.771 120.570 0.021 0.000 2.179 196 I HA -0.290 3.992 4.170 0.187 0.000 0.242 196 I C 2.566 178.680 176.117 -0.005 0.000 1.088 196 I CA 1.377 62.673 61.300 -0.007 0.000 1.357 196 I CB -0.495 37.467 38.000 -0.062 0.000 1.051 196 I HN 0.420 nan 8.210 nan 0.000 0.409 197 Q N 0.642 120.422 119.800 -0.033 0.000 2.096 197 Q HA -0.281 4.171 4.340 0.187 0.000 0.204 197 Q C 2.219 178.226 176.000 0.012 0.000 0.982 197 Q CA 2.063 57.844 55.803 -0.038 0.000 0.850 197 Q CB -0.514 28.178 28.738 -0.076 0.000 0.901 197 Q HN 0.577 nan 8.270 nan 0.000 0.422 198 Y N 0.558 120.847 120.300 -0.018 0.000 2.070 198 Y HA -0.294 4.365 4.550 0.182 0.000 0.280 198 Y C 2.622 178.553 175.900 0.052 0.000 1.148 198 Y CA 2.190 60.330 58.100 0.066 0.000 1.125 198 Y CB -0.756 37.834 38.460 0.216 0.000 0.975 198 Y HN 0.239 nan 8.280 nan 0.000 0.492 199 C N 0.734 120.074 119.300 0.067 0.000 2.413 199 C HA -0.235 4.338 4.460 0.187 0.000 0.276 199 C C 2.642 177.561 174.990 -0.119 0.000 1.236 199 C CA 1.582 60.575 59.018 -0.041 0.000 1.735 199 C CB -1.270 26.512 27.740 0.070 0.000 2.031 199 C HN 0.651 nan 8.230 nan 0.000 0.474 200 Q N 0.845 120.598 119.800 -0.079 0.000 2.124 200 Q HA -0.163 4.289 4.340 0.187 0.000 0.202 200 Q C 2.300 178.237 176.000 -0.105 0.000 0.977 200 Q CA 1.901 57.656 55.803 -0.080 0.000 0.850 200 Q CB -0.319 28.381 28.738 -0.064 0.000 0.901 200 Q HN 0.855 nan 8.270 nan 0.000 0.429 201 S N -0.017 115.600 115.700 -0.138 0.000 2.547 201 S HA -0.015 4.568 4.470 0.187 0.000 0.235 201 S C 1.295 175.787 174.600 -0.179 0.000 0.980 201 S CA 0.537 58.652 58.200 -0.142 0.000 0.941 201 S CB 0.181 63.300 63.200 -0.135 0.000 0.763 201 S HN 0.097 nan 8.310 nan 0.000 0.532 202 K N 0.584 120.848 120.400 -0.226 0.000 2.373 202 K HA 0.335 4.768 4.320 0.187 0.000 0.202 202 K C 1.249 177.783 176.600 -0.111 0.000 1.025 202 K CA 0.410 56.582 56.287 -0.191 0.000 1.115 202 K CB -0.144 32.185 32.500 -0.285 0.000 0.858 202 K HN 0.481 nan 8.250 nan 0.000 0.525 203 G N 2.074 110.822 108.800 -0.088 0.000 2.168 203 G HA2 -0.277 3.795 3.960 0.187 0.000 0.257 203 G HA3 -0.277 3.795 3.960 0.187 0.000 0.257 203 G C 0.124 174.999 174.900 -0.043 0.000 0.997 203 G CA 0.170 45.238 45.100 -0.053 0.000 0.708 203 G HN 0.337 nan 8.290 nan 0.000 0.520 204 I N 0.789 121.323 120.570 -0.060 0.000 2.325 204 I HA 0.306 4.589 4.170 0.187 0.000 0.291 204 I C 0.921 177.020 176.117 -0.031 0.000 1.019 204 I CA -0.904 60.373 61.300 -0.038 0.000 1.302 204 I CB 1.477 39.450 38.000 -0.045 0.000 1.401 204 I HN -0.132 nan 8.210 nan 0.000 0.485 205 V N 7.596 127.498 119.914 -0.020 0.000 2.614 205 V HA 0.121 4.354 4.120 0.187 0.000 0.291 205 V C 0.294 176.380 176.094 -0.015 0.000 1.049 205 V CA -0.405 61.881 62.300 -0.023 0.000 1.038 205 V CB 1.531 33.338 31.823 -0.026 0.000 0.980 205 V HN 0.376 nan 8.190 nan 0.000 0.481 206 V N 4.252 124.154 119.914 -0.020 0.000 2.394 206 V HA 0.359 4.592 4.120 0.187 0.000 0.282 206 V C 0.340 176.432 176.094 -0.003 0.000 1.031 206 V CA -0.332 61.961 62.300 -0.012 0.000 0.881 206 V CB 1.758 33.566 31.823 -0.026 0.000 0.982 206 V HN 0.969 nan 8.190 nan 0.000 0.451 207 T N 4.351 118.922 114.554 0.029 0.000 2.795 207 T HA 0.606 5.068 4.350 0.187 0.000 0.282 207 T C 0.155 174.890 174.700 0.059 0.000 0.980 207 T CA -0.237 61.903 62.100 0.067 0.000 1.012 207 T CB 1.448 70.395 68.868 0.133 0.000 0.936 207 T HN 0.877 nan 8.240 nan 0.000 0.457 208 A N 3.822 126.669 122.820 0.046 0.000 2.269 208 A HA 0.613 5.046 4.320 0.187 0.000 0.302 208 A C -0.360 177.315 177.584 0.152 0.000 1.266 208 A CA -0.682 51.369 52.037 0.024 0.000 0.894 208 A CB -0.301 18.693 19.000 -0.010 0.000 1.147 208 A HN 0.824 nan 8.150 nan 0.000 0.537 209 Y N 0.895 121.263 120.300 0.115 0.000 2.458 209 Y HA 0.576 5.194 4.550 0.114 0.000 0.322 209 Y C 0.579 176.615 175.900 0.227 0.000 1.259 209 Y CA -1.334 56.868 58.100 0.170 0.000 1.302 209 Y CB 0.444 39.014 38.460 0.183 0.000 1.314 209 Y HN 0.755 nan 8.280 nan 0.000 0.509 210 S N 1.319 117.379 115.700 0.600 0.000 3.559 210 S HA -0.130 4.453 4.470 0.187 0.000 0.369 210 S C -1.768 173.054 174.600 0.370 0.000 0.987 210 S CA 0.650 59.140 58.200 0.483 0.000 1.187 210 S CB -1.327 62.235 63.200 0.603 0.000 0.914 210 S HN 0.855 nan 8.310 nan 0.000 0.480 211 P HA -0.006 nan 4.420 nan 0.000 0.226 211 P C 0.932 178.340 177.300 0.179 0.000 1.153 211 P CA 0.751 63.997 63.100 0.243 0.000 0.777 211 P CB -0.017 31.790 31.700 0.179 0.000 0.794 212 L N -1.757 119.543 121.223 0.130 0.000 2.628 212 L HA 0.371 4.823 4.340 0.187 0.000 0.229 212 L C 1.469 178.349 176.870 0.017 0.000 1.137 212 L CA 0.501 55.375 54.840 0.058 0.000 0.909 212 L CB -0.826 41.263 42.059 0.050 0.000 1.137 212 L HN 0.057 nan 8.230 nan 0.000 0.470 213 G N -0.140 108.674 108.800 0.024 0.000 2.143 213 G HA2 -0.338 3.735 3.960 0.187 0.000 0.249 213 G HA3 -0.338 3.735 3.960 0.187 0.000 0.249 213 G C 0.521 175.521 174.900 0.166 0.000 0.981 213 G CA 0.334 45.453 45.100 0.032 0.000 0.665 213 G HN 0.317 nan 8.290 nan 0.000 0.528 214 S N -0.091 115.687 115.700 0.130 0.000 3.405 214 S HA -0.155 4.428 4.470 0.187 0.000 0.373 214 S C 0.131 174.727 174.600 -0.007 0.000 0.939 214 S CA 1.128 59.365 58.200 0.063 0.000 1.295 214 S CB -0.254 63.048 63.200 0.170 0.000 0.919 214 S HN 0.681 nan 8.310 nan 0.000 0.535 215 P HA -0.087 nan 4.420 nan 0.000 0.222 215 P C 0.745 177.974 177.300 -0.117 0.000 1.147 215 P CA 1.454 64.531 63.100 -0.039 0.000 0.790 215 P CB -0.141 31.537 31.700 -0.037 0.000 0.780 216 D N -0.427 119.852 120.400 -0.203 0.000 2.328 216 D HA -0.044 4.709 4.640 0.187 0.000 0.221 216 D C 0.805 176.828 176.300 -0.461 0.000 1.072 216 D CA -0.266 53.557 54.000 -0.294 0.000 0.850 216 D CB -0.760 39.854 40.800 -0.309 0.000 0.922 216 D HN 0.259 nan 8.370 nan 0.000 0.516 217 R N 1.062 121.262 120.500 -0.499 0.000 2.623 217 R HA 0.122 4.574 4.340 0.187 0.000 0.271 217 R C -1.733 174.129 176.300 -0.731 0.000 1.043 217 R CA -0.815 54.808 56.100 -0.794 0.000 1.083 217 R CB -0.087 29.738 30.300 -0.791 0.000 0.974 217 R HN -0.114 nan 8.270 nan 0.000 0.436 218 P HA -0.062 nan 4.420 nan 0.000 0.236 218 P C 0.072 177.309 177.300 -0.105 0.000 1.177 218 P CA 0.677 63.601 63.100 -0.292 0.000 0.773 218 P CB -0.055 31.592 31.700 -0.089 0.000 0.878 219 W N -0.945 120.412 121.300 0.095 0.000 3.239 219 W HA 0.678 5.440 4.660 0.170 0.000 0.368 219 W C 0.091 176.676 176.519 0.110 0.000 1.154 219 W CA -1.045 56.353 57.345 0.089 0.000 1.860 219 W CB -1.170 28.343 29.460 0.088 0.000 1.094 219 W HN -0.148 nan 8.180 nan 0.000 0.643 220 A N 2.404 125.237 122.820 0.023 0.000 2.531 220 A HA 0.357 4.789 4.320 0.187 0.000 0.236 220 A C 0.273 177.946 177.584 0.148 0.000 1.062 220 A CA 0.189 52.299 52.037 0.121 0.000 0.760 220 A CB 0.270 19.284 19.000 0.023 0.000 0.995 220 A HN 0.117 nan 8.150 nan 0.000 0.501 221 K N 2.712 123.218 120.400 0.177 0.000 2.203 221 K HA 0.430 4.863 4.320 0.187 0.000 0.251 221 K C -2.154 174.492 176.600 0.077 0.000 0.944 221 K CA -2.663 53.697 56.287 0.122 0.000 0.829 221 K CB 1.196 33.781 32.500 0.142 0.000 1.125 221 K HN 0.283 nan 8.250 nan 0.000 0.430 222 P HA -0.179 nan 4.420 nan 0.000 0.218 222 P C 0.486 177.785 177.300 -0.001 0.000 1.148 222 P CA 1.389 64.498 63.100 0.016 0.000 0.822 222 P CB 0.389 32.095 31.700 0.010 0.000 0.784 223 E N -0.619 119.585 120.200 0.006 0.000 2.489 223 E HA 0.011 4.473 4.350 0.187 0.000 0.193 223 E C -0.039 176.529 176.600 -0.054 0.000 1.057 223 E CA 0.164 56.551 56.400 -0.021 0.000 0.866 223 E CB -0.940 28.754 29.700 -0.010 0.000 0.916 223 E HN 0.209 nan 8.360 nan 0.000 0.500 224 D N 3.435 123.815 120.400 -0.034 0.000 2.443 224 D HA 0.120 4.873 4.640 0.187 0.000 0.239 224 D C -2.202 173.939 176.300 -0.265 0.000 1.136 224 D CA -1.529 52.401 54.000 -0.116 0.000 0.879 224 D CB 0.192 41.022 40.800 0.050 0.000 1.195 224 D HN -0.032 nan 8.370 nan 0.000 0.443 225 P HA -0.023 nan 4.420 nan 0.000 0.267 225 P C -0.522 176.586 177.300 -0.320 0.000 1.195 225 P CA 0.227 63.019 63.100 -0.515 0.000 0.773 225 P CB 0.503 31.625 31.700 -0.962 0.000 0.837 226 S N 1.639 117.284 115.700 -0.091 0.000 2.383 226 S HA 0.249 4.831 4.470 0.187 0.000 0.196 226 S C 1.049 175.655 174.600 0.010 0.000 1.364 226 S CA -0.494 57.685 58.200 -0.036 0.000 1.212 226 S CB -0.629 62.542 63.200 -0.049 0.000 1.171 226 S HN 0.280 nan 8.310 nan 0.000 0.456 227 L N 3.201 124.400 121.223 -0.040 0.000 2.034 227 L HA -0.212 4.240 4.340 0.187 0.000 0.217 227 L C 2.069 178.879 176.870 -0.101 0.000 1.077 227 L CA 1.825 56.543 54.840 -0.203 0.000 0.769 227 L CB -0.372 41.487 42.059 -0.334 0.000 0.890 227 L HN 0.627 nan 8.230 nan 0.000 0.435 228 L N -0.963 120.222 121.223 -0.063 0.000 2.265 228 L HA -0.150 4.303 4.340 0.187 0.000 0.215 228 L C 1.996 178.846 176.870 -0.034 0.000 1.117 228 L CA 0.713 55.529 54.840 -0.041 0.000 0.782 228 L CB -0.248 41.795 42.059 -0.027 0.000 0.914 228 L HN 0.258 nan 8.230 nan 0.000 0.441 229 E N -0.847 119.333 120.200 -0.034 0.000 2.501 229 E HA 0.025 4.488 4.350 0.187 0.000 0.201 229 E C -0.102 176.478 176.600 -0.033 0.000 1.016 229 E CA 0.011 56.392 56.400 -0.031 0.000 0.920 229 E CB 0.088 29.768 29.700 -0.032 0.000 1.023 229 E HN 0.218 nan 8.360 nan 0.000 0.474 230 D N 1.773 122.154 120.400 -0.032 0.000 2.358 230 D HA 0.013 4.766 4.640 0.187 0.000 0.258 230 D C -1.676 174.594 176.300 -0.050 0.000 1.223 230 D CA -1.889 52.088 54.000 -0.039 0.000 0.886 230 D CB 1.573 42.359 40.800 -0.023 0.000 1.120 230 D HN -0.119 nan 8.370 nan 0.000 0.482 231 P HA -0.087 nan 4.420 nan 0.000 0.219 231 P C 1.131 178.411 177.300 -0.032 0.000 1.146 231 P CA 0.955 64.031 63.100 -0.040 0.000 0.808 231 P CB 0.286 31.960 31.700 -0.043 0.000 0.779 232 R N -0.620 119.844 120.500 -0.060 0.000 2.092 232 R HA 0.015 4.468 4.340 0.187 0.000 0.231 232 R C 2.318 178.657 176.300 0.064 0.000 1.119 232 R CA 1.123 57.215 56.100 -0.012 0.000 0.970 232 R CB -0.728 29.493 30.300 -0.131 0.000 0.864 232 R HN 0.257 nan 8.270 nan 0.000 0.440 233 I N 0.747 121.338 120.570 0.035 0.000 2.406 233 I HA -0.175 4.107 4.170 0.187 0.000 0.249 233 I C 1.929 178.064 176.117 0.030 0.000 1.122 233 I CA 1.073 62.405 61.300 0.054 0.000 1.431 233 I CB -0.214 37.794 38.000 0.014 0.000 1.087 233 I HN 0.064 nan 8.210 nan 0.000 0.424 234 K N 1.378 121.783 120.400 0.008 0.000 2.103 234 K HA -0.174 4.259 4.320 0.187 0.000 0.207 234 K C 2.281 178.890 176.600 0.014 0.000 1.048 234 K CA 1.658 57.947 56.287 0.004 0.000 0.930 234 K CB -0.287 32.208 32.500 -0.009 0.000 0.716 234 K HN 0.325 nan 8.250 nan 0.000 0.444 235 A N 1.268 124.101 122.820 0.021 0.000 1.930 235 A HA -0.125 4.308 4.320 0.187 0.000 0.217 235 A C 2.100 179.707 177.584 0.039 0.000 1.175 235 A CA 1.191 53.241 52.037 0.022 0.000 0.627 235 A CB -0.514 18.500 19.000 0.024 0.000 0.815 235 A HN 0.175 nan 8.150 nan 0.000 0.443 236 I N -0.243 120.369 120.570 0.070 0.000 2.226 236 I HA -0.281 4.001 4.170 0.187 0.000 0.245 236 I C 2.980 179.204 176.117 0.178 0.000 1.100 236 I CA 1.008 62.382 61.300 0.124 0.000 1.374 236 I CB -0.360 37.717 38.000 0.128 0.000 1.057 236 I HN 0.363 nan 8.210 nan 0.000 0.413 237 A N 0.872 123.753 122.820 0.103 0.000 1.883 237 A HA -0.208 4.224 4.320 0.187 0.000 0.217 237 A C 2.568 180.173 177.584 0.035 0.000 1.186 237 A CA 1.996 54.071 52.037 0.064 0.000 0.624 237 A CB -0.917 18.090 19.000 0.011 0.000 0.822 237 A HN 0.435 nan 8.150 nan 0.000 0.444 238 A N -0.269 122.559 122.820 0.014 0.000 1.908 238 A HA -0.217 4.216 4.320 0.187 0.000 0.218 238 A C 2.140 179.706 177.584 -0.031 0.000 1.181 238 A CA 2.133 54.162 52.037 -0.013 0.000 0.627 238 A CB -0.495 18.497 19.000 -0.013 0.000 0.818 238 A HN 0.574 nan 8.150 nan 0.000 0.445 239 K N -1.296 119.077 120.400 -0.044 0.000 2.147 239 K HA -0.175 4.257 4.320 0.187 0.000 0.205 239 K C 1.307 177.767 176.600 -0.233 0.000 1.049 239 K CA 1.443 57.646 56.287 -0.141 0.000 0.936 239 K CB -0.205 32.185 32.500 -0.183 0.000 0.722 239 K HN 0.681 nan 8.250 nan 0.000 0.446 240 H N 0.365 119.413 119.070 -0.037 0.000 2.551 240 H HA 0.114 4.784 4.556 0.190 0.000 0.271 240 H C -0.134 175.106 175.328 -0.145 0.000 0.984 240 H CA 0.102 56.109 56.048 -0.067 0.000 1.164 240 H CB 0.304 30.019 29.762 -0.078 0.000 1.437 240 H HN 0.262 nan 8.280 nan 0.000 0.550 241 N N 1.870 120.548 118.700 -0.035 0.000 2.725 241 N HA -0.164 4.688 4.740 0.187 0.000 0.251 241 N C -0.387 175.044 175.510 -0.132 0.000 1.031 241 N CA 0.895 53.905 53.050 -0.068 0.000 0.720 241 N CB -0.423 38.033 38.487 -0.052 0.000 0.930 241 N HN 0.387 nan 8.380 nan 0.000 0.543 242 K N -0.259 120.039 120.400 -0.171 0.000 2.395 242 K HA 0.483 4.916 4.320 0.187 0.000 0.245 242 K C 0.767 177.286 176.600 -0.135 0.000 1.017 242 K CA -0.447 55.684 56.287 -0.259 0.000 0.852 242 K CB 1.142 33.281 32.500 -0.601 0.000 1.311 242 K HN 0.192 nan 8.250 nan 0.000 0.452 243 T N -2.560 111.929 114.554 -0.108 0.000 2.874 243 T HA 0.079 4.542 4.350 0.187 0.000 0.281 243 T C 1.542 176.225 174.700 -0.029 0.000 0.994 243 T CA 0.102 62.172 62.100 -0.049 0.000 1.015 243 T CB 0.706 69.559 68.868 -0.025 0.000 1.028 243 T HN 0.661 nan 8.240 nan 0.000 0.523 244 T N -0.435 114.112 114.554 -0.012 0.000 2.720 244 T HA -0.144 4.318 4.350 0.187 0.000 0.268 244 T C 2.323 177.031 174.700 0.014 0.000 1.037 244 T CA 1.207 63.307 62.100 -0.000 0.000 1.144 244 T CB -1.114 67.749 68.868 -0.008 0.000 0.864 244 T HN 0.870 nan 8.240 nan 0.000 0.444 245 A N 1.664 124.494 122.820 0.016 0.000 1.908 245 A HA -0.156 4.277 4.320 0.187 0.000 0.218 245 A C 2.484 180.103 177.584 0.059 0.000 1.181 245 A CA 1.830 53.889 52.037 0.037 0.000 0.627 245 A CB -0.917 18.106 19.000 0.038 0.000 0.818 245 A HN 0.687 nan 8.150 nan 0.000 0.445 246 Q N -0.620 119.210 119.800 0.050 0.000 2.124 246 Q HA -0.102 4.350 4.340 0.187 0.000 0.202 246 Q C 2.120 178.236 176.000 0.194 0.000 0.977 246 Q CA 1.523 57.382 55.803 0.094 0.000 0.850 246 Q CB -0.335 28.409 28.738 0.010 0.000 0.901 246 Q HN 0.503 nan 8.270 nan 0.000 0.429 247 V N 1.065 121.069 119.914 0.151 0.000 2.343 247 V HA -0.261 3.971 4.120 0.187 0.000 0.247 247 V C 2.114 178.286 176.094 0.131 0.000 1.051 247 V CA 1.570 63.979 62.300 0.181 0.000 1.036 247 V CB -0.450 31.431 31.823 0.096 0.000 0.654 247 V HN 0.363 nan 8.190 nan 0.000 0.451 248 L N -0.903 120.378 121.223 0.097 0.000 2.201 248 L HA -0.131 4.321 4.340 0.187 0.000 0.212 248 L C 2.212 179.173 176.870 0.152 0.000 1.105 248 L CA 1.371 56.284 54.840 0.121 0.000 0.775 248 L CB -0.385 41.720 42.059 0.077 0.000 0.913 248 L HN 0.298 nan 8.230 nan 0.000 0.440 249 I N -0.900 119.731 120.570 0.101 0.000 2.400 249 I HA -0.178 4.104 4.170 0.187 0.000 0.248 249 I C 2.688 178.791 176.117 -0.024 0.000 1.109 249 I CA 0.500 61.828 61.300 0.047 0.000 1.425 249 I CB -0.105 37.914 38.000 0.032 0.000 1.094 249 I HN 0.127 nan 8.210 nan 0.000 0.425 250 R N 1.118 121.599 120.500 -0.032 0.000 2.120 250 R HA -0.203 4.250 4.340 0.187 0.000 0.234 250 R C 2.144 178.383 176.300 -0.102 0.000 1.123 250 R CA 1.445 57.431 56.100 -0.190 0.000 0.975 250 R CB -0.833 29.242 30.300 -0.375 0.000 0.866 250 R HN 0.259 nan 8.270 nan 0.000 0.446 251 F N 2.457 122.327 119.950 -0.133 0.000 2.043 251 F HA -0.107 4.533 4.527 0.189 0.000 0.297 251 F C -0.998 174.741 175.800 -0.102 0.000 1.121 251 F CA 1.426 59.363 58.000 -0.105 0.000 1.199 251 F CB -1.212 37.757 39.000 -0.051 0.000 0.968 251 F HN 0.095 nan 8.300 nan 0.000 0.478 252 P HA -0.188 nan 4.420 nan 0.000 0.218 252 P C 1.990 179.136 177.300 -0.257 0.000 1.149 252 P CA 1.960 64.837 63.100 -0.372 0.000 0.817 252 P CB -0.396 31.184 31.700 -0.199 0.000 0.785 253 M N -0.509 118.966 119.600 -0.208 0.000 2.149 253 M HA -0.174 4.418 4.480 0.187 0.000 0.261 253 M C 2.175 178.356 176.300 -0.199 0.000 1.064 253 M CA 1.823 56.999 55.300 -0.208 0.000 1.102 253 M CB -0.850 31.579 32.600 -0.284 0.000 1.369 253 M HN -0.016 nan 8.290 nan 0.000 0.408 254 Q N -0.247 119.427 119.800 -0.210 0.000 2.482 254 Q HA -0.010 4.442 4.340 0.187 0.000 0.209 254 Q C 1.068 176.967 176.000 -0.168 0.000 0.961 254 Q CA 0.433 56.132 55.803 -0.173 0.000 0.945 254 Q CB 0.150 28.799 28.738 -0.149 0.000 1.012 254 Q HN 0.514 nan 8.270 nan 0.000 0.515 255 R N 0.563 120.933 120.500 -0.217 0.000 2.427 255 R HA 0.119 4.571 4.340 0.187 0.000 0.262 255 R C -0.207 176.001 176.300 -0.154 0.000 0.943 255 R CA -0.131 55.845 56.100 -0.207 0.000 1.081 255 R CB 0.335 30.450 30.300 -0.308 0.000 1.166 255 R HN 0.154 nan 8.270 nan 0.000 0.534 256 N N 0.832 119.452 118.700 -0.133 0.000 2.747 256 N HA -0.169 4.684 4.740 0.187 0.000 0.249 256 N C -0.721 174.732 175.510 -0.095 0.000 1.107 256 N CA 0.959 53.949 53.050 -0.100 0.000 0.707 256 N CB -1.483 36.955 38.487 -0.081 0.000 1.054 256 N HN 0.274 nan 8.380 nan 0.000 0.555 257 L N -0.318 120.837 121.223 -0.113 0.000 2.352 257 L HA 0.606 5.058 4.340 0.187 0.000 0.269 257 L C 0.952 177.785 176.870 -0.062 0.000 1.034 257 L CA -1.133 53.654 54.840 -0.090 0.000 0.806 257 L CB 1.322 43.310 42.059 -0.117 0.000 1.244 257 L HN -0.253 nan 8.230 nan 0.000 0.447 258 V N 1.609 121.511 119.914 -0.021 0.000 2.785 258 V HA 0.435 4.667 4.120 0.187 0.000 0.300 258 V C -0.066 176.053 176.094 0.042 0.000 1.062 258 V CA -0.441 61.877 62.300 0.029 0.000 1.029 258 V CB 2.049 33.916 31.823 0.072 0.000 1.024 258 V HN 0.477 nan 8.190 nan 0.000 0.477 259 V N 5.602 125.550 119.914 0.056 0.000 2.888 259 V HA 0.622 4.855 4.120 0.187 0.000 0.309 259 V C -0.670 175.467 176.094 0.071 0.000 1.114 259 V CA -0.547 61.788 62.300 0.059 0.000 0.940 259 V CB 2.100 33.935 31.823 0.020 0.000 1.021 259 V HN 0.807 nan 8.190 nan 0.000 0.426 260 I N 3.943 124.575 120.570 0.104 0.000 2.956 260 I HA 0.539 4.822 4.170 0.187 0.000 0.311 260 I C -2.604 173.595 176.117 0.137 0.000 1.436 260 I CA -1.750 59.602 61.300 0.086 0.000 0.872 260 I CB 1.323 39.365 38.000 0.069 0.000 2.099 260 I HN 0.374 nan 8.210 nan 0.000 0.624 261 P HA 0.006 nan 4.420 nan 0.000 0.268 261 P C -0.639 176.732 177.300 0.119 0.000 1.205 261 P CA 0.133 63.319 63.100 0.144 0.000 0.771 261 P CB 1.176 32.968 31.700 0.153 0.000 0.858 262 K N 2.062 122.509 120.400 0.079 0.000 2.159 262 K HA 0.492 4.925 4.320 0.187 0.000 0.266 262 K C -0.949 175.648 176.600 -0.005 0.000 0.975 262 K CA -0.426 55.874 56.287 0.022 0.000 0.865 262 K CB 1.079 33.575 32.500 -0.007 0.000 1.087 262 K HN 0.488 nan 8.250 nan 0.000 0.446 263 S N 2.026 117.707 115.700 -0.032 0.000 2.550 263 S HA 0.352 4.935 4.470 0.187 0.000 0.270 263 S C -0.099 174.462 174.600 -0.066 0.000 1.145 263 S CA -0.465 57.709 58.200 -0.043 0.000 0.852 263 S CB 1.214 64.407 63.200 -0.011 0.000 1.119 263 S HN 0.415 nan 8.310 nan 0.000 0.465 264 V N 0.544 120.420 119.914 -0.063 0.000 3.578 264 V HA 0.434 4.667 4.120 0.187 0.000 0.290 264 V C 0.393 176.459 176.094 -0.046 0.000 1.376 264 V CA 0.112 62.376 62.300 -0.060 0.000 1.083 264 V CB 0.012 31.800 31.823 -0.059 0.000 0.911 264 V HN 0.697 nan 8.190 nan 0.000 0.433 265 T N 3.681 118.213 114.554 -0.036 0.000 2.728 265 T HA 0.351 4.813 4.350 0.187 0.000 0.296 265 T C -1.694 172.998 174.700 -0.013 0.000 0.940 265 T CA -0.610 61.476 62.100 -0.022 0.000 1.013 265 T CB 1.543 70.401 68.868 -0.017 0.000 0.912 265 T HN 0.212 nan 8.240 nan 0.000 0.484 266 P HA -0.138 nan 4.420 nan 0.000 0.216 266 P C 1.255 178.566 177.300 0.019 0.000 1.153 266 P CA 1.055 64.153 63.100 -0.002 0.000 0.858 266 P CB 0.257 31.955 31.700 -0.004 0.000 0.789 267 E N -0.556 119.656 120.200 0.019 0.000 2.085 267 E HA -0.165 4.297 4.350 0.187 0.000 0.194 267 E C 2.059 178.688 176.600 0.049 0.000 0.994 267 E CA 1.235 57.654 56.400 0.032 0.000 0.801 267 E CB -0.715 28.997 29.700 0.020 0.000 0.743 267 E HN 0.260 nan 8.360 nan 0.000 0.453 268 R N 0.083 120.607 120.500 0.041 0.000 2.090 268 R HA 0.057 4.509 4.340 0.187 0.000 0.228 268 R C 2.419 178.779 176.300 0.101 0.000 1.110 268 R CA 0.963 57.098 56.100 0.058 0.000 0.973 268 R CB -0.370 29.951 30.300 0.034 0.000 0.869 268 R HN 0.183 nan 8.270 nan 0.000 0.440 269 I N 0.808 121.426 120.570 0.080 0.000 2.151 269 I HA -0.325 3.957 4.170 0.187 0.000 0.243 269 I C 2.605 178.889 176.117 0.278 0.000 1.080 269 I CA 1.527 62.898 61.300 0.119 0.000 1.339 269 I CB -0.420 37.566 38.000 -0.024 0.000 1.039 269 I HN 0.212 nan 8.210 nan 0.000 0.409 270 A N -0.034 122.901 122.820 0.192 0.000 1.873 270 A HA -0.248 4.184 4.320 0.187 0.000 0.215 270 A C 2.354 180.071 177.584 0.223 0.000 1.186 270 A CA 1.705 53.869 52.037 0.212 0.000 0.616 270 A CB -0.658 18.418 19.000 0.127 0.000 0.823 270 A HN 0.464 nan 8.150 nan 0.000 0.442 271 E N 0.194 120.490 120.200 0.160 0.000 2.070 271 E HA -0.262 4.201 4.350 0.187 0.000 0.197 271 E C 1.454 178.147 176.600 0.155 0.000 1.004 271 E CA 1.668 58.145 56.400 0.127 0.000 0.805 271 E CB -0.235 29.515 29.700 0.083 0.000 0.744 271 E HN 0.547 nan 8.360 nan 0.000 0.451 272 N N -0.225 118.596 118.700 0.202 0.000 2.381 272 N HA -0.121 4.731 4.740 0.187 0.000 0.182 272 N C 1.292 176.928 175.510 0.209 0.000 1.025 272 N CA 0.524 53.697 53.050 0.205 0.000 0.888 272 N CB -0.359 38.283 38.487 0.259 0.000 0.965 272 N HN 0.178 nan 8.380 nan 0.000 0.438 273 F N 1.229 121.225 119.950 0.076 0.000 2.615 273 F HA 0.147 4.782 4.527 0.179 0.000 0.297 273 F C 0.599 176.443 175.800 0.073 0.000 1.124 273 F CA 0.395 58.362 58.000 -0.055 0.000 1.451 273 F CB 0.262 39.150 39.000 -0.188 0.000 1.103 273 F HN -0.207 nan 8.300 nan 0.000 0.569 274 K N 1.042 121.525 120.400 0.139 0.000 2.502 274 K HA 0.192 4.625 4.320 0.187 0.000 0.244 274 K C 0.297 176.957 176.600 0.100 0.000 1.249 274 K CA 0.054 56.414 56.287 0.123 0.000 1.193 274 K CB 0.139 32.715 32.500 0.127 0.000 1.674 274 K HN 0.155 nan 8.250 nan 0.000 0.302 275 V N -2.573 117.342 119.914 0.001 0.000 3.276 275 V HA 0.235 4.468 4.120 0.187 0.000 0.319 275 V C 0.276 176.176 176.094 -0.323 0.000 1.476 275 V CA -0.274 62.003 62.300 -0.038 0.000 1.097 275 V CB -0.585 31.127 31.823 -0.185 0.000 0.988 275 V HN 0.290 nan 8.190 nan 0.000 0.473 276 F N 2.348 122.244 119.950 -0.091 0.000 2.641 276 F HA 0.377 5.015 4.527 0.184 0.000 0.302 276 F C 1.369 177.156 175.800 -0.022 0.000 1.098 276 F CA 0.048 57.981 58.000 -0.113 0.000 1.318 276 F CB 0.587 39.491 39.000 -0.160 0.000 1.035 276 F HN 0.387 nan 8.300 nan 0.000 0.551 277 D N -0.215 120.304 120.400 0.199 0.000 2.501 277 D HA 0.115 4.868 4.640 0.187 0.000 0.224 277 D C -0.094 176.375 176.300 0.282 0.000 1.202 277 D CA -0.060 54.059 54.000 0.198 0.000 0.829 277 D CB -0.449 40.452 40.800 0.169 0.000 1.023 277 D HN 0.168 nan 8.370 nan 0.000 0.499 278 F N -1.006 118.926 119.950 -0.030 0.000 2.773 278 F HA 0.615 5.254 4.527 0.186 0.000 0.314 278 F C -1.881 173.868 175.800 -0.085 0.000 1.160 278 F CA -1.302 56.676 58.000 -0.036 0.000 0.920 278 F CB 1.167 40.144 39.000 -0.039 0.000 1.323 278 F HN -0.125 nan 8.300 nan 0.000 0.457 279 E N 2.904 122.971 120.200 -0.221 0.000 2.256 279 E HA 0.521 4.984 4.350 0.187 0.000 0.268 279 E C -1.862 174.583 176.600 -0.258 0.000 0.877 279 E CA -0.819 55.383 56.400 -0.330 0.000 0.757 279 E CB 2.175 31.805 29.700 -0.117 0.000 1.183 279 E HN 0.887 nan 8.360 nan 0.000 0.418 280 L N 3.329 124.347 121.223 -0.341 0.000 2.416 280 L HA 0.166 4.619 4.340 0.187 0.000 0.272 280 L C 0.893 177.758 176.870 -0.008 0.000 1.161 280 L CA -0.327 54.417 54.840 -0.161 0.000 0.845 280 L CB 1.010 42.993 42.059 -0.125 0.000 1.119 280 L HN 0.677 nan 8.230 nan 0.000 0.464 281 S N 1.079 116.842 115.700 0.106 0.000 2.608 281 S HA 0.017 4.600 4.470 0.187 0.000 0.261 281 S C 1.284 175.908 174.600 0.039 0.000 1.314 281 S CA -0.030 58.217 58.200 0.079 0.000 0.992 281 S CB 1.410 64.672 63.200 0.103 0.000 0.935 281 S HN 0.674 nan 8.310 nan 0.000 0.564 282 S N 0.231 115.945 115.700 0.024 0.000 2.374 282 S HA -0.234 4.349 4.470 0.187 0.000 0.227 282 S C 2.001 176.607 174.600 0.010 0.000 1.037 282 S CA 1.952 60.159 58.200 0.012 0.000 1.024 282 S CB -0.856 62.346 63.200 0.005 0.000 0.861 282 S HN 0.815 nan 8.310 nan 0.000 0.456 283 Q N 1.390 121.199 119.800 0.014 0.000 2.084 283 Q HA -0.112 4.341 4.340 0.187 0.000 0.202 283 Q C 1.563 177.560 176.000 -0.005 0.000 0.978 283 Q CA 2.282 58.087 55.803 0.003 0.000 0.844 283 Q CB -0.768 27.976 28.738 0.010 0.000 0.898 283 Q HN 0.527 nan 8.270 nan 0.000 0.426 284 D N -0.643 119.771 120.400 0.025 0.000 2.104 284 D HA -0.184 4.568 4.640 0.187 0.000 0.194 284 D C 1.771 178.044 176.300 -0.045 0.000 0.994 284 D CA 1.403 55.411 54.000 0.014 0.000 0.830 284 D CB -0.122 40.730 40.800 0.087 0.000 0.959 284 D HN 0.317 nan 8.370 nan 0.000 0.452 285 M N 0.446 120.052 119.600 0.009 0.000 2.086 285 M HA -0.099 4.494 4.480 0.187 0.000 0.261 285 M C 2.298 178.611 176.300 0.022 0.000 1.067 285 M CA 1.189 56.532 55.300 0.072 0.000 1.116 285 M CB -1.376 31.278 32.600 0.090 0.000 1.348 285 M HN -0.040 nan 8.290 nan 0.000 0.407 286 T N 0.597 115.139 114.554 -0.020 0.000 2.746 286 T HA -0.117 4.345 4.350 0.187 0.000 0.267 286 T C 1.851 176.469 174.700 -0.136 0.000 1.039 286 T CA 1.974 64.045 62.100 -0.048 0.000 1.142 286 T CB -0.289 68.559 68.868 -0.035 0.000 0.866 286 T HN 0.410 nan 8.240 nan 0.000 0.444 287 T N 2.322 116.759 114.554 -0.195 0.000 2.708 287 T HA 0.029 4.491 4.350 0.187 0.000 0.266 287 T C 1.989 176.218 174.700 -0.785 0.000 1.037 287 T CA 0.930 62.804 62.100 -0.377 0.000 1.146 287 T CB -0.461 68.261 68.868 -0.243 0.000 0.865 287 T HN 0.236 nan 8.240 nan 0.000 0.435 288 L N 0.394 121.242 121.223 -0.626 0.000 2.046 288 L HA -0.044 4.409 4.340 0.187 0.000 0.208 288 L C 2.458 179.030 176.870 -0.498 0.000 1.077 288 L CA 1.088 55.460 54.840 -0.780 0.000 0.747 288 L CB -0.585 40.837 42.059 -1.060 0.000 0.896 288 L HN 0.240 nan 8.230 nan 0.000 0.432 289 L N -0.394 120.723 121.223 -0.178 0.000 2.131 289 L HA -0.193 4.260 4.340 0.187 0.000 0.210 289 L C 2.746 179.605 176.870 -0.018 0.000 1.092 289 L CA 1.392 56.265 54.840 0.055 0.000 0.759 289 L CB -0.547 41.574 42.059 0.103 0.000 0.903 289 L HN 0.403 nan 8.230 nan 0.000 0.435 290 S N -1.362 114.244 115.700 -0.157 0.000 2.515 290 S HA -0.145 4.437 4.470 0.187 0.000 0.231 290 S C 1.591 176.257 174.600 0.111 0.000 0.987 290 S CA 0.447 58.611 58.200 -0.059 0.000 0.936 290 S CB -0.420 62.720 63.200 -0.101 0.000 0.766 290 S HN 0.380 nan 8.310 nan 0.000 0.528 291 Y N 2.046 122.398 120.300 0.086 0.000 2.529 291 Y HA 0.374 5.035 4.550 0.185 0.000 0.290 291 Y C 0.969 177.006 175.900 0.227 0.000 1.177 291 Y CA -1.592 56.599 58.100 0.151 0.000 1.305 291 Y CB -1.542 37.030 38.460 0.187 0.000 1.047 291 Y HN 0.343 nan 8.280 nan 0.000 0.522 292 N N 1.872 120.758 118.700 0.310 0.000 2.412 292 N HA -0.059 4.793 4.740 0.187 0.000 0.254 292 N C 0.562 176.204 175.510 0.220 0.000 1.232 292 N CA 0.388 53.601 53.050 0.272 0.000 0.880 292 N CB 0.459 39.048 38.487 0.171 0.000 1.076 292 N HN 0.291 nan 8.380 nan 0.000 0.458 293 R N 1.504 122.146 120.500 0.236 0.000 2.541 293 R HA 0.293 4.746 4.340 0.187 0.000 0.332 293 R C -0.374 176.045 176.300 0.198 0.000 0.951 293 R CA -0.574 55.626 56.100 0.166 0.000 1.136 293 R CB -0.148 30.199 30.300 0.078 0.000 1.449 293 R HN 0.468 nan 8.270 nan 0.000 0.531 294 N N 0.681 119.501 118.700 0.201 0.000 2.727 294 N HA -0.213 4.640 4.740 0.187 0.000 0.249 294 N C -1.282 174.359 175.510 0.218 0.000 1.048 294 N CA 1.165 54.309 53.050 0.156 0.000 0.714 294 N CB -1.101 37.451 38.487 0.109 0.000 0.959 294 N HN 0.445 nan 8.380 nan 0.000 0.544 295 W N 1.780 123.164 121.300 0.140 0.000 2.349 295 W HA 0.363 5.140 4.660 0.195 0.000 0.309 295 W C 0.026 176.687 176.519 0.237 0.000 1.083 295 W CA -0.691 56.758 57.345 0.174 0.000 1.224 295 W CB 0.670 30.241 29.460 0.185 0.000 1.256 295 W HN -0.038 nan 8.180 nan 0.000 0.461 296 R N 5.162 125.320 120.500 -0.569 0.000 2.460 296 R HA 0.348 4.801 4.340 0.187 0.000 0.303 296 R C 0.495 176.260 176.300 -0.893 0.000 0.968 296 R CA -0.826 54.946 56.100 -0.547 0.000 0.889 296 R CB 1.861 31.955 30.300 -0.344 0.000 1.123 296 R HN 0.445 nan 8.270 nan 0.000 0.455 297 V N 0.755 120.345 119.914 -0.541 0.000 2.427 297 V HA -0.172 4.060 4.120 0.187 0.000 0.248 297 V C 0.777 177.109 176.094 0.397 0.000 1.051 297 V CA 1.369 63.650 62.300 -0.032 0.000 1.048 297 V CB 0.102 32.103 31.823 0.297 0.000 0.666 297 V HN 0.788 nan 8.190 nan 0.000 0.456 298 C N 1.335 120.819 119.300 0.307 0.000 2.647 298 C HA 0.801 5.374 4.460 0.187 0.000 0.273 298 C C 0.061 175.301 174.990 0.417 0.000 1.088 298 C CA -0.292 59.024 59.018 0.497 0.000 1.529 298 C CB -0.958 27.255 27.740 0.789 0.000 1.810 298 C HN 0.507 nan 8.230 nan 0.000 0.422 299 A N 5.937 128.839 122.820 0.136 0.000 2.500 299 A HA 0.616 5.048 4.320 0.187 0.000 0.288 299 A C -1.475 176.094 177.584 -0.026 0.000 1.045 299 A CA -0.302 51.875 52.037 0.234 0.000 0.830 299 A CB 0.478 19.619 19.000 0.236 0.000 1.337 299 A HN 0.668 nan 8.150 nan 0.000 0.400 300 L N 3.330 124.527 121.223 -0.043 0.000 2.325 300 L HA 0.384 4.837 4.340 0.187 0.000 0.278 300 L C 0.934 177.723 176.870 -0.134 0.000 1.023 300 L CA -0.928 53.790 54.840 -0.204 0.000 0.811 300 L CB 1.599 43.478 42.059 -0.300 0.000 1.249 300 L HN 0.716 nan 8.230 nan 0.000 0.431 301 L N 1.214 122.337 121.223 -0.167 0.000 2.217 301 L HA -0.100 4.352 4.340 0.187 0.000 0.211 301 L C 2.397 179.165 176.870 -0.170 0.000 1.107 301 L CA 1.427 56.175 54.840 -0.153 0.000 0.783 301 L CB -0.402 41.592 42.059 -0.108 0.000 0.919 301 L HN 0.866 nan 8.230 nan 0.000 0.442 302 S N -2.219 113.382 115.700 -0.165 0.000 2.547 302 S HA -0.115 4.468 4.470 0.187 0.000 0.235 302 S C 1.631 176.138 174.600 -0.154 0.000 0.980 302 S CA 0.421 58.529 58.200 -0.153 0.000 0.941 302 S CB -0.642 62.465 63.200 -0.156 0.000 0.763 302 S HN 0.434 nan 8.310 nan 0.000 0.532 303 C N 2.060 121.262 119.300 -0.164 0.000 3.183 303 C HA 0.279 4.852 4.460 0.187 0.000 0.285 303 C C 2.628 177.453 174.990 -0.276 0.000 1.313 303 C CA 0.153 59.109 59.018 -0.103 0.000 1.711 303 C CB -1.026 26.731 27.740 0.027 0.000 2.135 303 C HN 0.822 nan 8.230 nan 0.000 0.651 304 T N -1.979 112.271 114.554 -0.507 0.000 3.051 304 T HA -0.068 4.394 4.350 0.187 0.000 0.269 304 T C 1.400 175.984 174.700 -0.193 0.000 1.127 304 T CA 1.479 63.115 62.100 -0.774 0.000 1.107 304 T CB -0.246 68.306 68.868 -0.527 0.000 0.898 304 T HN 0.374 nan 8.240 nan 0.000 0.517 305 S N 0.018 115.661 115.700 -0.095 0.000 2.556 305 S HA 0.124 4.706 4.470 0.187 0.000 0.216 305 S C 0.523 175.142 174.600 0.033 0.000 0.970 305 S CA -0.582 57.608 58.200 -0.017 0.000 0.912 305 S CB -0.328 62.840 63.200 -0.053 0.000 0.790 305 S HN 0.659 nan 8.310 nan 0.000 0.504 306 H N 3.379 122.442 119.070 -0.013 0.000 2.848 306 H HA 0.058 4.730 4.556 0.194 0.000 0.341 306 H C 1.367 176.730 175.328 0.058 0.000 1.060 306 H CA 0.699 56.762 56.048 0.025 0.000 1.444 306 H CB 0.764 30.560 29.762 0.058 0.000 1.446 306 H HN 0.262 nan 8.280 nan 0.000 0.583 307 K N 3.150 123.553 120.400 0.005 0.000 2.152 307 K HA -0.128 4.305 4.320 0.187 0.000 0.206 307 K C 0.019 176.743 176.600 0.207 0.000 1.048 307 K CA 1.813 58.151 56.287 0.086 0.000 0.933 307 K CB 0.281 32.766 32.500 -0.024 0.000 0.721 307 K HN 0.442 nan 8.250 nan 0.000 0.447 308 D N 0.159 120.823 120.400 0.441 0.000 2.388 308 D HA -0.012 4.741 4.640 0.187 0.000 0.221 308 D C -0.585 175.690 176.300 -0.042 0.000 1.133 308 D CA -0.349 53.716 54.000 0.109 0.000 0.831 308 D CB -0.189 40.611 40.800 0.001 0.000 0.962 308 D HN 0.174 nan 8.370 nan 0.000 0.502 309 Y N 3.606 123.872 120.300 -0.057 0.000 2.805 309 Y HA -0.014 4.651 4.550 0.193 0.000 0.331 309 Y C -1.318 174.372 175.900 -0.349 0.000 1.241 309 Y CA -1.128 56.834 58.100 -0.231 0.000 1.546 309 Y CB 0.945 39.295 38.460 -0.183 0.000 1.248 309 Y HN -0.050 nan 8.280 nan 0.000 0.559 310 P HA -0.047 nan 4.420 nan 0.000 0.235 310 P C 0.150 177.023 177.300 -0.712 0.000 1.177 310 P CA 0.986 63.542 63.100 -0.906 0.000 0.785 310 P CB 0.223 31.309 31.700 -1.023 0.000 0.885 311 F N -1.442 118.015 119.950 -0.822 0.000 2.639 311 F HA 0.230 4.860 4.527 0.171 0.000 0.302 311 F C 2.070 177.812 175.800 -0.097 0.000 1.097 311 F CA -0.569 57.189 58.000 -0.403 0.000 1.294 311 F CB -0.950 37.837 39.000 -0.355 0.000 1.027 311 F HN -0.042 nan 8.300 nan 0.000 0.550 312 H N -0.202 119.009 119.070 0.235 0.000 2.363 312 H HA 0.035 4.706 4.556 0.192 0.000 0.301 312 H C 0.980 176.385 175.328 0.129 0.000 1.074 312 H CA 0.768 56.946 56.048 0.217 0.000 1.354 312 H CB 0.063 29.940 29.762 0.192 0.000 1.397 312 H HN 0.086 nan 8.280 nan 0.000 0.516 313 E N 1.238 121.552 120.200 0.190 0.000 2.404 313 E HA -0.073 4.389 4.350 0.187 0.000 0.261 313 E C 1.379 178.059 176.600 0.133 0.000 1.074 313 E CA 0.087 56.548 56.400 0.101 0.000 0.917 313 E CB 1.010 30.706 29.700 -0.008 0.000 0.965 313 E HN 0.464 nan 8.360 nan 0.000 0.433 314 E N 1.795 122.073 120.200 0.130 0.000 2.085 314 E HA -0.172 4.290 4.350 0.187 0.000 0.194 314 E C 0.174 176.951 176.600 0.295 0.000 0.994 314 E CA 1.175 57.698 56.400 0.205 0.000 0.801 314 E CB 0.145 29.998 29.700 0.256 0.000 0.743 314 E HN 0.369 nan 8.360 nan 0.000 0.453 1001 M N 0.000 119.665 119.600 0.108 0.000 2.572 1001 M HA 0.000 4.592 4.480 0.187 0.000 0.227 1001 M CA 0.000 55.348 55.300 0.080 0.000 0.988 1001 M CB 0.000 32.615 32.600 0.024 0.000 1.302 1001 M HN 0.000 nan 8.290 nan 0.000 0.411