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 1q8t_1_A DATA FIRST_RESID 11 DATA SEQUENCE EQESVKEFLA KAKEDFLKKW ENPAQNTAHL DQFERIKTLG TGSFGRVMLV DATA SEQUENCE KHMETGNHYA MKILDKQKVV KLKQIEHTLN EKRILQAVNF PFLVKLEFSF DATA SEQUENCE KDNSNLYMVM EYVPGGEMFS HLRRIGRFSE PHARFYAAQI VLTFEYLHSL DATA SEQUENCE DLIYRDLKPE NLLIDQQGYI QVTDFGFAKR VKGRTWXLCG TPEYLAPEII DATA SEQUENCE LSKGYNKAVD WWALGVLIYE MAAGYPPFFA DQPIQIYEKI VSGKVRFPSH DATA SEQUENCE FSSDLKDLLR NLLQVDLTKR FGNLKNGVND IKNHKWFATT DWIAIYQRKV DATA SEQUENCE EAPFIPKFKG PGDTSNFDDY EEEEIRVXIN EKCGKEFSEF 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.593 176.600 -0.011 0.000 1.382 11 E CA 0.000 56.402 56.400 0.003 0.000 0.976 11 E CB 0.000 29.708 29.700 0.013 0.000 0.812 12 Q N 1.385 121.174 119.800 -0.018 0.000 2.096 12 Q HA -0.165 4.468 4.340 0.488 0.000 0.204 12 Q C 1.564 177.557 176.000 -0.011 0.000 0.982 12 Q CA 2.230 58.017 55.803 -0.027 0.000 0.850 12 Q CB 0.147 28.866 28.738 -0.032 0.000 0.901 12 Q HN 0.258 nan 8.270 nan 0.000 0.422 13 E N -0.716 119.483 120.200 -0.002 0.000 2.106 13 E HA -0.123 4.520 4.350 0.488 0.000 0.192 13 E C 2.037 178.650 176.600 0.021 0.000 0.984 13 E CA 1.014 57.419 56.400 0.008 0.000 0.806 13 E CB -0.479 29.226 29.700 0.008 0.000 0.750 13 E HN 0.218 nan 8.360 nan 0.000 0.458 14 S N 0.520 116.231 115.700 0.018 0.000 2.356 14 S HA -0.114 4.649 4.470 0.488 0.000 0.223 14 S C 2.199 176.830 174.600 0.051 0.000 1.032 14 S CA 0.991 59.209 58.200 0.030 0.000 1.005 14 S CB -0.141 63.066 63.200 0.011 0.000 0.867 14 S HN 0.057 nan 8.310 nan 0.000 0.449 15 V N 2.499 122.426 119.914 0.021 0.000 2.252 15 V HA -0.228 4.185 4.120 0.488 0.000 0.249 15 V C 2.534 178.697 176.094 0.115 0.000 1.056 15 V CA 2.302 64.627 62.300 0.042 0.000 1.022 15 V CB -0.684 31.129 31.823 -0.017 0.000 0.641 15 V HN 0.533 nan 8.190 nan 0.000 0.445 16 K N 0.125 120.562 120.400 0.062 0.000 2.063 16 K HA -0.292 4.321 4.320 0.488 0.000 0.208 16 K C 2.239 178.877 176.600 0.063 0.000 1.048 16 K CA 2.306 58.623 56.287 0.051 0.000 0.928 16 K CB -0.224 32.288 32.500 0.021 0.000 0.713 16 K HN 0.668 nan 8.250 nan 0.000 0.442 17 E N -0.247 119.997 120.200 0.074 0.000 2.072 17 E HA -0.206 4.437 4.350 0.488 0.000 0.191 17 E C 1.989 178.646 176.600 0.094 0.000 0.985 17 E CA 0.928 57.369 56.400 0.069 0.000 0.801 17 E CB -0.319 29.420 29.700 0.066 0.000 0.750 17 E HN 0.383 nan 8.360 nan 0.000 0.452 18 F N 1.666 121.619 119.950 0.004 0.000 2.095 18 F HA -0.197 4.618 4.527 0.480 0.000 0.298 18 F C 1.949 177.781 175.800 0.053 0.000 1.104 18 F CA 1.565 59.575 58.000 0.017 0.000 1.232 18 F CB -0.255 38.729 39.000 -0.027 0.000 0.987 18 F HN 0.011 nan 8.300 nan 0.000 0.475 19 L N -0.128 121.110 121.223 0.025 0.000 2.093 19 L HA -0.174 4.459 4.340 0.488 0.000 0.208 19 L C 2.825 179.627 176.870 -0.113 0.000 1.085 19 L CA 1.033 55.836 54.840 -0.061 0.000 0.755 19 L CB -1.190 40.909 42.059 0.067 0.000 0.904 19 L HN 0.297 nan 8.230 nan 0.000 0.435 20 A N 0.376 123.159 122.820 -0.061 0.000 1.908 20 A HA -0.278 4.335 4.320 0.488 0.000 0.218 20 A C 2.404 179.947 177.584 -0.068 0.000 1.181 20 A CA 2.174 54.180 52.037 -0.051 0.000 0.627 20 A CB -0.449 18.539 19.000 -0.019 0.000 0.818 20 A HN 0.373 nan 8.150 nan 0.000 0.445 21 K N -0.390 119.951 120.400 -0.098 0.000 2.057 21 K HA -0.008 4.605 4.320 0.488 0.000 0.206 21 K C 2.125 178.656 176.600 -0.115 0.000 1.050 21 K CA 1.193 57.423 56.287 -0.093 0.000 0.935 21 K CB -0.365 32.083 32.500 -0.088 0.000 0.715 21 K HN 0.315 nan 8.250 nan 0.000 0.439 22 A N 1.569 124.245 122.820 -0.239 0.000 1.978 22 A HA -0.202 4.411 4.320 0.488 0.000 0.220 22 A C 2.042 179.619 177.584 -0.011 0.000 1.170 22 A CA 1.838 53.792 52.037 -0.138 0.000 0.636 22 A CB -0.472 18.394 19.000 -0.223 0.000 0.810 22 A HN 0.422 nan 8.150 nan 0.000 0.448 23 K N -0.432 119.929 120.400 -0.066 0.000 2.057 23 K HA -0.171 4.442 4.320 0.488 0.000 0.207 23 K C 1.881 178.527 176.600 0.076 0.000 1.049 23 K CA 1.527 57.801 56.287 -0.022 0.000 0.931 23 K CB -0.086 32.371 32.500 -0.073 0.000 0.714 23 K HN 0.382 nan 8.250 nan 0.000 0.440 24 E N 0.888 121.110 120.200 0.037 0.000 2.077 24 E HA -0.216 4.427 4.350 0.488 0.000 0.193 24 E C 1.720 178.363 176.600 0.072 0.000 0.989 24 E CA 1.404 57.834 56.400 0.049 0.000 0.800 24 E CB -0.314 29.399 29.700 0.022 0.000 0.746 24 E HN 0.435 nan 8.360 nan 0.000 0.452 25 D N -0.173 120.274 120.400 0.079 0.000 2.117 25 D HA -0.154 4.779 4.640 0.488 0.000 0.198 25 D C 1.816 178.198 176.300 0.137 0.000 0.982 25 D CA 0.612 54.667 54.000 0.092 0.000 0.828 25 D CB -0.244 40.611 40.800 0.090 0.000 0.967 25 D HN 0.105 nan 8.370 nan 0.000 0.464 26 F N 0.722 120.692 119.950 0.034 0.000 2.126 26 F HA -0.102 4.716 4.527 0.486 0.000 0.299 26 F C 1.905 177.759 175.800 0.090 0.000 1.096 26 F CA 1.289 59.319 58.000 0.051 0.000 1.255 26 F CB -0.277 38.711 39.000 -0.021 0.000 0.997 26 F HN -0.009 nan 8.300 nan 0.000 0.479 27 L N 0.192 121.483 121.223 0.113 0.000 2.131 27 L HA -0.212 4.421 4.340 0.488 0.000 0.210 27 L C 2.374 179.259 176.870 0.025 0.000 1.092 27 L CA 1.430 56.305 54.840 0.057 0.000 0.759 27 L CB -0.618 41.517 42.059 0.126 0.000 0.903 27 L HN 0.115 nan 8.230 nan 0.000 0.435 28 K N 0.172 120.578 120.400 0.010 0.000 2.097 28 K HA -0.150 4.463 4.320 0.488 0.000 0.205 28 K C 2.069 178.643 176.600 -0.043 0.000 1.050 28 K CA 1.167 57.451 56.287 -0.004 0.000 0.938 28 K CB -0.043 32.460 32.500 0.005 0.000 0.718 28 K HN 0.290 nan 8.250 nan 0.000 0.442 29 K N 0.277 120.631 120.400 -0.077 0.000 2.116 29 K HA -0.111 4.502 4.320 0.488 0.000 0.203 29 K C 1.881 178.386 176.600 -0.159 0.000 1.052 29 K CA 0.895 57.117 56.287 -0.109 0.000 0.952 29 K CB -0.168 32.277 32.500 -0.091 0.000 0.729 29 K HN 0.315 nan 8.250 nan 0.000 0.446 30 W N 2.730 123.742 121.300 -0.480 0.000 2.321 30 W HA -0.254 4.697 4.660 0.486 0.000 0.306 30 W C 1.045 177.425 176.519 -0.232 0.000 1.217 30 W CA 1.769 58.828 57.345 -0.476 0.000 1.257 30 W CB 0.089 29.127 29.460 -0.703 0.000 1.145 30 W HN 0.169 nan 8.180 nan 0.000 0.509 31 E N -0.431 119.688 120.200 -0.134 0.000 2.230 31 E HA -0.111 4.532 4.350 0.488 0.000 0.192 31 E C -0.231 176.264 176.600 -0.174 0.000 0.987 31 E CA 0.641 56.943 56.400 -0.163 0.000 0.841 31 E CB -0.138 29.553 29.700 -0.015 0.000 0.783 31 E HN 0.354 nan 8.360 nan 0.000 0.481 32 N N 1.244 119.857 118.700 -0.146 0.000 2.791 32 N HA 0.196 5.229 4.740 0.488 0.000 0.265 32 N C -2.825 172.611 175.510 -0.125 0.000 1.580 32 N CA -1.070 51.910 53.050 -0.117 0.000 0.809 32 N CB 1.335 39.780 38.487 -0.070 0.000 1.178 32 N HN -0.091 nan 8.380 nan 0.000 0.499 33 P HA 0.148 nan 4.420 nan 0.000 0.271 33 P C -0.310 176.922 177.300 -0.113 0.000 1.216 33 P CA -0.332 62.672 63.100 -0.160 0.000 0.776 33 P CB 0.685 32.257 31.700 -0.213 0.000 0.881 34 A N 3.213 125.975 122.820 -0.096 0.000 2.462 34 A HA 0.242 4.855 4.320 0.488 0.000 0.243 34 A C 0.017 177.557 177.584 -0.072 0.000 1.076 34 A CA 0.257 52.256 52.037 -0.063 0.000 0.773 34 A CB -0.167 18.805 19.000 -0.046 0.000 1.010 34 A HN 0.592 nan 8.150 nan 0.000 0.493 35 Q N 0.522 120.308 119.800 -0.024 0.000 2.345 35 Q HA 0.342 4.975 4.340 0.488 0.000 0.275 35 Q C -0.741 175.305 176.000 0.076 0.000 1.063 35 Q CA -0.722 55.081 55.803 0.001 0.000 0.819 35 Q CB 1.641 30.381 28.738 0.004 0.000 1.356 35 Q HN 0.960 nan 8.270 nan 0.000 0.418 36 N N 0.698 119.485 118.700 0.145 0.000 2.708 36 N HA -0.163 4.870 4.740 0.488 0.000 0.255 36 N C -0.178 175.438 175.510 0.177 0.000 1.046 36 N CA 1.290 54.461 53.050 0.202 0.000 0.715 36 N CB -0.878 37.701 38.487 0.154 0.000 0.895 36 N HN 0.717 nan 8.380 nan 0.000 0.545 37 T N -2.805 111.889 114.554 0.234 0.000 3.086 37 T HA 0.679 5.322 4.350 0.488 0.000 0.250 37 T C 0.669 175.488 174.700 0.198 0.000 1.074 37 T CA 0.427 62.667 62.100 0.234 0.000 0.988 37 T CB 0.472 69.516 68.868 0.294 0.000 0.988 37 T HN 0.680 nan 8.240 nan 0.000 0.530 38 A N 0.329 123.205 122.820 0.093 0.000 2.515 38 A HA 0.712 5.325 4.320 0.488 0.000 0.299 38 A C -1.688 175.531 177.584 -0.608 0.000 1.179 38 A CA -0.891 50.994 52.037 -0.253 0.000 0.656 38 A CB 1.082 19.870 19.000 -0.352 0.000 1.306 38 A HN 0.428 nan 8.150 nan 0.000 0.459 39 H N -0.091 118.423 119.070 -0.926 0.000 2.996 39 H HA 0.381 5.230 4.556 0.488 0.000 0.368 39 H C 0.076 174.917 175.328 -0.812 0.000 1.185 39 H CA -0.398 55.065 56.048 -0.975 0.000 1.160 39 H CB 1.825 31.329 29.762 -0.430 0.000 1.820 39 H HN 0.584 nan 8.280 nan 0.000 0.547 40 L N 2.088 122.813 121.223 -0.829 0.000 2.043 40 L HA -0.235 4.398 4.340 0.488 0.000 0.212 40 L C 1.315 178.252 176.870 0.112 0.000 1.075 40 L CA 2.646 57.359 54.840 -0.212 0.000 0.752 40 L CB -0.296 41.602 42.059 -0.269 0.000 0.891 40 L HN 0.710 nan 8.230 nan 0.000 0.432 41 D N -1.914 118.621 120.400 0.225 0.000 2.378 41 D HA -0.203 4.730 4.640 0.488 0.000 0.227 41 D C 1.753 178.019 176.300 -0.055 0.000 1.012 41 D CA 0.486 54.540 54.000 0.089 0.000 0.905 41 D CB -0.235 40.595 40.800 0.049 0.000 0.895 41 D HN 0.401 nan 8.370 nan 0.000 0.532 42 Q N -1.012 118.688 119.800 -0.166 0.000 2.472 42 Q HA 0.134 4.767 4.340 0.488 0.000 0.208 42 Q C -0.498 175.152 176.000 -0.582 0.000 0.958 42 Q CA 0.362 55.893 55.803 -0.452 0.000 0.932 42 Q CB 0.117 28.471 28.738 -0.640 0.000 1.007 42 Q HN 0.322 nan 8.270 nan 0.000 0.508 43 F N 0.050 120.004 119.950 0.006 0.000 2.520 43 F HA 0.303 5.123 4.527 0.489 0.000 0.322 43 F C -0.005 175.814 175.800 0.031 0.000 1.103 43 F CA -1.272 56.761 58.000 0.055 0.000 0.926 43 F CB 1.485 40.531 39.000 0.076 0.000 1.154 43 F HN -0.194 nan 8.300 nan 0.000 0.453 44 E N 2.980 123.297 120.200 0.194 0.000 2.197 44 E HA 0.413 5.056 4.350 0.488 0.000 0.281 44 E C -0.770 175.917 176.600 0.145 0.000 0.995 44 E CA -0.774 55.700 56.400 0.123 0.000 0.808 44 E CB 0.833 30.571 29.700 0.063 0.000 1.093 44 E HN 0.560 nan 8.360 nan 0.000 0.394 45 R N 4.129 124.698 120.500 0.114 0.000 2.254 45 R HA 0.287 4.920 4.340 0.488 0.000 0.318 45 R C 0.441 176.784 176.300 0.072 0.000 1.031 45 R CA 0.057 56.214 56.100 0.094 0.000 0.905 45 R CB 0.812 31.160 30.300 0.081 0.000 1.050 45 R HN 0.657 nan 8.270 nan 0.000 0.456 46 I N 1.086 121.694 120.570 0.062 0.000 2.900 46 I HA 0.155 4.618 4.170 0.488 0.000 0.251 46 I C 0.428 176.568 176.117 0.038 0.000 1.102 46 I CA 0.328 61.660 61.300 0.054 0.000 1.457 46 I CB 0.325 38.363 38.000 0.064 0.000 1.285 46 I HN 0.355 nan 8.210 nan 0.000 0.459 47 K N -0.190 120.220 120.400 0.016 0.000 2.568 47 K HA 0.325 4.938 4.320 0.488 0.000 0.273 47 K C -1.281 175.316 176.600 -0.005 0.000 0.951 47 K CA -0.511 55.788 56.287 0.020 0.000 0.854 47 K CB 2.075 34.590 32.500 0.026 0.000 1.424 47 K HN -0.183 nan 8.250 nan 0.000 0.427 48 T N 3.577 118.146 114.554 0.024 0.000 2.780 48 T HA 0.268 4.911 4.350 0.488 0.000 0.294 48 T C 1.016 175.708 174.700 -0.015 0.000 0.949 48 T CA -0.258 61.832 62.100 -0.017 0.000 1.074 48 T CB 0.501 69.371 68.868 0.002 0.000 0.910 48 T HN 0.444 nan 8.240 nan 0.000 0.501 49 L N 2.193 123.327 121.223 -0.149 0.000 2.556 49 L HA 0.433 5.066 4.340 0.488 0.000 0.226 49 L C 1.257 178.016 176.870 -0.186 0.000 1.089 49 L CA -0.140 54.578 54.840 -0.205 0.000 0.864 49 L CB 0.221 42.026 42.059 -0.423 0.000 1.067 49 L HN 0.794 nan 8.230 nan 0.000 0.477 50 G N -0.529 107.979 108.800 -0.486 0.000 2.387 50 G HA2 0.423 4.676 3.960 0.488 0.000 0.294 50 G HA3 0.423 4.676 3.960 0.488 0.000 0.294 50 G C -1.155 173.397 174.900 -0.580 0.000 1.509 50 G CA -0.139 44.549 45.100 -0.686 0.000 0.806 50 G HN -0.121 nan 8.290 nan 0.000 0.546 51 T N -2.010 112.250 114.554 -0.490 0.000 2.907 51 T HA 0.951 5.594 4.350 0.488 0.000 0.290 51 T C 0.348 174.946 174.700 -0.170 0.000 1.066 51 T CA -0.063 61.872 62.100 -0.274 0.000 1.012 51 T CB 2.120 70.861 68.868 -0.212 0.000 1.184 51 T HN 1.992 nan 8.240 nan 0.000 0.522 52 G N -0.343 108.363 108.800 -0.157 0.000 2.782 52 G HA2 0.496 4.749 3.960 0.488 0.000 0.304 52 G HA3 0.496 4.749 3.960 0.488 0.000 0.304 52 G C 0.361 175.098 174.900 -0.271 0.000 1.315 52 G CA -0.240 44.742 45.100 -0.196 0.000 0.791 52 G HN 0.743 nan 8.290 nan 0.000 0.519 53 S N -0.591 114.805 115.700 -0.505 0.000 2.461 53 S HA 0.081 4.844 4.470 0.488 0.000 0.228 53 S C 1.324 175.613 174.600 -0.518 0.000 1.005 53 S CA 0.918 58.776 58.200 -0.570 0.000 0.942 53 S CB -0.184 62.623 63.200 -0.656 0.000 0.776 53 S HN 0.365 nan 8.310 nan 0.000 0.514 54 F N 1.291 121.212 119.950 -0.049 0.000 2.717 54 F HA 0.556 5.374 4.527 0.485 0.000 0.297 54 F C 1.495 177.234 175.800 -0.102 0.000 1.113 54 F CA -0.175 57.783 58.000 -0.070 0.000 1.319 54 F CB -0.054 38.898 39.000 -0.079 0.000 1.097 54 F HN 0.372 nan 8.300 nan 0.000 0.595 55 G N 0.363 109.171 108.800 0.014 0.000 2.498 55 G HA2 0.412 4.665 3.960 0.488 0.000 0.181 55 G HA3 0.412 4.665 3.960 0.488 0.000 0.181 55 G C -1.371 173.484 174.900 -0.074 0.000 1.169 55 G CA -0.747 44.328 45.100 -0.041 0.000 0.992 55 G HN 0.145 nan 8.290 nan 0.000 0.490 56 R N -1.210 119.242 120.500 -0.080 0.000 2.817 56 R HA 0.774 5.407 4.340 0.488 0.000 0.268 56 R C -1.882 174.364 176.300 -0.089 0.000 1.027 56 R CA -0.687 55.348 56.100 -0.107 0.000 0.928 56 R CB 1.546 31.776 30.300 -0.117 0.000 1.228 56 R HN 0.662 nan 8.270 nan 0.000 0.469 57 V N 2.112 121.959 119.914 -0.111 0.000 2.448 57 V HA 0.490 4.903 4.120 0.488 0.000 0.295 57 V C -0.046 175.989 176.094 -0.097 0.000 1.025 57 V CA -0.654 61.599 62.300 -0.078 0.000 0.859 57 V CB 1.562 33.351 31.823 -0.058 0.000 0.988 57 V HN 0.635 nan 8.190 nan 0.000 0.431 58 M N 4.676 124.239 119.600 -0.062 0.000 2.535 58 M HA 0.508 5.281 4.480 0.488 0.000 0.314 58 M C -0.777 175.482 176.300 -0.067 0.000 1.153 58 M CA -0.696 54.568 55.300 -0.061 0.000 0.924 58 M CB 2.468 35.056 32.600 -0.020 0.000 1.710 58 M HN 0.415 nan 8.290 nan 0.000 0.451 59 L N 4.305 125.456 121.223 -0.119 0.000 2.410 59 L HA 0.451 5.084 4.340 0.488 0.000 0.273 59 L C -0.683 176.175 176.870 -0.019 0.000 1.144 59 L CA -0.218 54.521 54.840 -0.168 0.000 0.863 59 L CB 0.607 42.486 42.059 -0.300 0.000 1.140 59 L HN 0.667 nan 8.230 nan 0.000 0.463 60 V N 2.628 122.582 119.914 0.066 0.000 3.074 60 V HA 0.611 5.024 4.120 0.488 0.000 0.314 60 V C -0.852 175.379 176.094 0.228 0.000 1.117 60 V CA -1.119 61.282 62.300 0.168 0.000 1.014 60 V CB 2.068 34.007 31.823 0.193 0.000 1.057 60 V HN 0.813 nan 8.190 nan 0.000 0.438 61 K N 1.277 121.796 120.400 0.197 0.000 2.323 61 K HA 0.445 5.058 4.320 0.488 0.000 0.259 61 K C -1.118 175.618 176.600 0.227 0.000 0.947 61 K CA -0.735 55.578 56.287 0.044 0.000 0.819 61 K CB 1.039 33.415 32.500 -0.208 0.000 1.109 61 K HN 1.056 nan 8.250 nan 0.000 0.429 62 H N 4.788 123.952 119.070 0.156 0.000 2.944 62 H HA 0.086 4.936 4.556 0.490 0.000 0.278 62 H C 0.863 176.123 175.328 -0.114 0.000 1.083 62 H CA 0.486 56.532 56.048 -0.004 0.000 1.479 62 H CB 0.619 30.537 29.762 0.261 0.000 1.486 62 H HN 0.724 nan 8.280 nan 0.000 0.493 63 M N 2.963 122.356 119.600 -0.346 0.000 2.175 63 M HA -0.121 4.652 4.480 0.488 0.000 0.264 63 M C 1.715 177.806 176.300 -0.348 0.000 1.063 63 M CA 1.677 56.803 55.300 -0.290 0.000 1.119 63 M CB 0.111 32.570 32.600 -0.235 0.000 1.377 63 M HN 0.684 nan 8.290 nan 0.000 0.415 64 E N -0.753 119.097 120.200 -0.583 0.000 2.150 64 E HA -0.148 4.495 4.350 0.488 0.000 0.193 64 E C 1.890 178.331 176.600 -0.265 0.000 0.985 64 E CA 1.790 57.939 56.400 -0.419 0.000 0.814 64 E CB 0.002 29.430 29.700 -0.454 0.000 0.752 64 E HN 0.593 nan 8.360 nan 0.000 0.466 65 T N -4.628 109.772 114.554 -0.257 0.000 2.971 65 T HA 0.285 4.928 4.350 0.488 0.000 0.252 65 T C 1.624 176.318 174.700 -0.010 0.000 1.022 65 T CA 0.310 62.395 62.100 -0.025 0.000 0.980 65 T CB 0.760 69.740 68.868 0.187 0.000 1.044 65 T HN 0.224 nan 8.240 nan 0.000 0.501 66 G N 2.095 110.860 108.800 -0.059 0.000 2.168 66 G HA2 -0.265 3.988 3.960 0.488 0.000 0.263 66 G HA3 -0.265 3.988 3.960 0.488 0.000 0.263 66 G C -0.040 174.809 174.900 -0.086 0.000 0.977 66 G CA 0.060 45.117 45.100 -0.072 0.000 0.659 66 G HN 0.622 nan 8.290 nan 0.000 0.533 67 N N 0.846 119.540 118.700 -0.011 0.000 2.530 67 N HA 0.294 5.327 4.740 0.488 0.000 0.273 67 N C 0.111 175.468 175.510 -0.255 0.000 1.173 67 N CA 0.069 53.059 53.050 -0.102 0.000 0.967 67 N CB 0.325 38.739 38.487 -0.123 0.000 1.109 67 N HN 0.375 nan 8.380 nan 0.000 0.453 68 H N 1.465 120.423 119.070 -0.188 0.000 2.481 68 H HA 0.323 5.172 4.556 0.487 0.000 0.339 68 H C -0.534 174.623 175.328 -0.284 0.000 1.131 68 H CA 0.174 56.153 56.048 -0.115 0.000 1.301 68 H CB 0.908 30.660 29.762 -0.017 0.000 1.476 68 H HN 0.472 nan 8.280 nan 0.000 0.529 69 Y N -0.789 119.681 120.300 0.284 0.000 2.644 69 Y HA 0.467 5.306 4.550 0.481 0.000 0.338 69 Y C -0.289 175.694 175.900 0.138 0.000 1.119 69 Y CA -1.087 57.162 58.100 0.248 0.000 1.060 69 Y CB 1.468 40.074 38.460 0.242 0.000 1.294 69 Y HN 0.676 nan 8.280 nan 0.000 0.472 70 A N 2.044 125.070 122.820 0.343 0.000 2.288 70 A HA 0.699 5.312 4.320 0.488 0.000 0.320 70 A C -0.931 176.717 177.584 0.108 0.000 1.217 70 A CA -0.613 51.532 52.037 0.179 0.000 0.840 70 A CB 0.469 19.602 19.000 0.221 0.000 1.179 70 A HN 0.769 nan 8.150 nan 0.000 0.504 71 M N 3.468 123.086 119.600 0.030 0.000 2.167 71 M HA 0.390 5.163 4.480 0.488 0.000 0.333 71 M C -0.411 175.882 176.300 -0.012 0.000 1.030 71 M CA -0.394 54.893 55.300 -0.023 0.000 0.963 71 M CB 0.866 33.412 32.600 -0.090 0.000 1.589 71 M HN 0.664 nan 8.290 nan 0.000 0.431 72 K N 5.914 126.306 120.400 -0.012 0.000 2.258 72 K HA 0.508 5.121 4.320 0.488 0.000 0.284 72 K C -1.522 175.032 176.600 -0.077 0.000 1.051 72 K CA -0.304 55.967 56.287 -0.026 0.000 0.923 72 K CB 0.662 33.164 32.500 0.003 0.000 1.046 72 K HN 0.755 nan 8.250 nan 0.000 0.474 73 I N 6.338 126.842 120.570 -0.110 0.000 2.389 73 I HA 0.280 4.743 4.170 0.488 0.000 0.288 73 I C -0.691 175.281 176.117 -0.242 0.000 0.999 73 I CA -0.802 60.352 61.300 -0.242 0.000 1.129 73 I CB 1.368 39.276 38.000 -0.153 0.000 1.288 73 I HN 0.388 nan 8.210 nan 0.000 0.444 74 L N 5.013 126.015 121.223 -0.369 0.000 2.333 74 L HA 0.422 5.055 4.340 0.488 0.000 0.280 74 L C -0.296 176.351 176.870 -0.371 0.000 1.004 74 L CA -0.707 53.963 54.840 -0.283 0.000 0.820 74 L CB 1.814 43.685 42.059 -0.314 0.000 1.247 74 L HN 0.550 nan 8.230 nan 0.000 0.416 75 D N 3.442 123.712 120.400 -0.216 0.000 2.338 75 D HA 0.040 4.973 4.640 0.488 0.000 0.255 75 D C 0.892 177.063 176.300 -0.215 0.000 1.237 75 D CA 0.079 53.960 54.000 -0.198 0.000 0.883 75 D CB 1.183 41.933 40.800 -0.083 0.000 1.087 75 D HN 0.476 nan 8.370 nan 0.000 0.485 76 K N 2.562 122.769 120.400 -0.321 0.000 2.074 76 K HA -0.223 4.390 4.320 0.488 0.000 0.209 76 K C 1.874 178.458 176.600 -0.026 0.000 1.048 76 K CA 1.389 57.478 56.287 -0.331 0.000 0.926 76 K CB 0.143 32.433 32.500 -0.349 0.000 0.713 76 K HN 0.572 nan 8.250 nan 0.000 0.444 77 Q N 0.580 120.370 119.800 -0.016 0.000 2.124 77 Q HA -0.140 4.493 4.340 0.488 0.000 0.202 77 Q C 1.928 177.958 176.000 0.050 0.000 0.977 77 Q CA 1.281 57.104 55.803 0.034 0.000 0.850 77 Q CB -0.012 28.736 28.738 0.017 0.000 0.901 77 Q HN 0.277 nan 8.270 nan 0.000 0.429 78 K N 0.048 120.476 120.400 0.047 0.000 2.097 78 K HA -0.094 4.519 4.320 0.488 0.000 0.205 78 K C 2.081 178.777 176.600 0.159 0.000 1.050 78 K CA 1.107 57.459 56.287 0.109 0.000 0.938 78 K CB -0.000 32.578 32.500 0.129 0.000 0.718 78 K HN 0.020 nan 8.250 nan 0.000 0.442 79 V N 1.045 120.998 119.914 0.065 0.000 2.358 79 V HA -0.212 4.201 4.120 0.488 0.000 0.246 79 V C 2.274 178.396 176.094 0.047 0.000 1.047 79 V CA 1.416 63.684 62.300 -0.053 0.000 1.035 79 V CB -0.264 31.486 31.823 -0.122 0.000 0.658 79 V HN 0.065 nan 8.190 nan 0.000 0.452 80 V N -0.172 119.805 119.914 0.104 0.000 2.295 80 V HA -0.291 4.122 4.120 0.488 0.000 0.246 80 V C 2.438 178.561 176.094 0.047 0.000 1.049 80 V CA 2.049 64.382 62.300 0.056 0.000 1.024 80 V CB -0.773 31.084 31.823 0.057 0.000 0.648 80 V HN 0.517 nan 8.190 nan 0.000 0.447 81 K N -0.239 120.202 120.400 0.068 0.000 2.152 81 K HA -0.097 4.516 4.320 0.488 0.000 0.206 81 K C 1.760 178.412 176.600 0.087 0.000 1.048 81 K CA 1.255 57.582 56.287 0.067 0.000 0.933 81 K CB -0.223 32.320 32.500 0.070 0.000 0.721 81 K HN 0.394 nan 8.250 nan 0.000 0.447 82 L N 0.807 122.109 121.223 0.132 0.000 2.611 82 L HA 0.072 4.705 4.340 0.488 0.000 0.229 82 L C -0.107 176.845 176.870 0.138 0.000 1.137 82 L CA -0.021 54.927 54.840 0.179 0.000 0.901 82 L CB -0.011 42.257 42.059 0.348 0.000 1.098 82 L HN 0.111 nan 8.230 nan 0.000 0.456 83 K N 0.839 121.279 120.400 0.066 0.000 3.148 83 K HA -0.213 4.400 4.320 0.488 0.000 0.267 83 K C 0.110 176.700 176.600 -0.017 0.000 0.996 83 K CA 0.331 56.624 56.287 0.010 0.000 0.737 83 K CB -1.016 31.486 32.500 0.003 0.000 1.308 83 K HN 0.380 nan 8.250 nan 0.000 0.470 84 Q N -0.472 119.314 119.800 -0.023 0.000 2.186 84 Q HA 0.250 4.883 4.340 0.488 0.000 0.241 84 Q C 1.592 177.549 176.000 -0.073 0.000 0.849 84 Q CA -0.064 55.708 55.803 -0.052 0.000 1.053 84 Q CB 0.250 28.899 28.738 -0.148 0.000 1.146 84 Q HN 0.474 nan 8.270 nan 0.000 0.475 85 I N 0.157 120.679 120.570 -0.080 0.000 2.142 85 I HA -0.294 4.169 4.170 0.488 0.000 0.240 85 I C 2.266 178.365 176.117 -0.030 0.000 1.078 85 I CA 1.403 62.650 61.300 -0.089 0.000 1.343 85 I CB 0.086 37.920 38.000 -0.276 0.000 1.046 85 I HN 0.195 nan 8.210 nan 0.000 0.405 86 E N 0.364 120.522 120.200 -0.070 0.000 2.106 86 E HA -0.225 4.418 4.350 0.488 0.000 0.192 86 E C 2.064 178.744 176.600 0.134 0.000 0.984 86 E CA 1.480 57.880 56.400 -0.001 0.000 0.806 86 E CB -0.125 29.555 29.700 -0.034 0.000 0.750 86 E HN 0.540 nan 8.360 nan 0.000 0.458 87 H N -1.532 117.595 119.070 0.095 0.000 2.387 87 H HA -0.058 4.792 4.556 0.491 0.000 0.299 87 H C 1.795 177.181 175.328 0.097 0.000 1.090 87 H CA 1.337 57.462 56.048 0.129 0.000 1.332 87 H CB 0.230 30.099 29.762 0.178 0.000 1.386 87 H HN 0.145 nan 8.280 nan 0.000 0.516 88 T N 0.774 115.436 114.554 0.181 0.000 2.812 88 T HA -0.065 4.578 4.350 0.488 0.000 0.264 88 T C 2.148 176.998 174.700 0.251 0.000 1.042 88 T CA 0.644 62.834 62.100 0.151 0.000 1.140 88 T CB -0.104 68.820 68.868 0.092 0.000 0.870 88 T HN 0.199 nan 8.240 nan 0.000 0.445 89 L N 1.172 122.542 121.223 0.245 0.000 2.046 89 L HA -0.114 4.519 4.340 0.488 0.000 0.208 89 L C 2.590 179.556 176.870 0.161 0.000 1.077 89 L CA 0.943 55.912 54.840 0.215 0.000 0.747 89 L CB -0.714 41.431 42.059 0.143 0.000 0.896 89 L HN 0.191 nan 8.230 nan 0.000 0.432 90 N N 0.252 119.072 118.700 0.200 0.000 2.061 90 N HA -0.265 4.768 4.740 0.488 0.000 0.193 90 N C 1.745 177.407 175.510 0.253 0.000 1.030 90 N CA 1.658 54.859 53.050 0.252 0.000 0.856 90 N CB -0.296 38.369 38.487 0.296 0.000 1.023 90 N HN 0.425 nan 8.380 nan 0.000 0.424 91 E N 0.902 121.242 120.200 0.233 0.000 2.038 91 E HA -0.212 4.431 4.350 0.488 0.000 0.195 91 E C 1.920 178.615 176.600 0.159 0.000 1.000 91 E CA 1.204 57.747 56.400 0.238 0.000 0.803 91 E CB 0.036 29.858 29.700 0.204 0.000 0.750 91 E HN 0.175 nan 8.360 nan 0.000 0.448 92 K N 0.806 121.263 120.400 0.095 0.000 2.057 92 K HA -0.173 4.440 4.320 0.488 0.000 0.206 92 K C 2.366 178.916 176.600 -0.083 0.000 1.050 92 K CA 1.134 57.382 56.287 -0.066 0.000 0.935 92 K CB -0.215 32.093 32.500 -0.320 0.000 0.715 92 K HN 0.041 nan 8.250 nan 0.000 0.439 93 R N 0.477 120.954 120.500 -0.038 0.000 2.091 93 R HA -0.085 4.548 4.340 0.488 0.000 0.238 93 R C 2.400 178.773 176.300 0.120 0.000 1.136 93 R CA 1.521 57.591 56.100 -0.050 0.000 0.959 93 R CB -0.198 30.017 30.300 -0.141 0.000 0.856 93 R HN 0.213 nan 8.270 nan 0.000 0.437 94 I N 0.279 121.009 120.570 0.267 0.000 2.233 94 I HA -0.267 4.196 4.170 0.488 0.000 0.243 94 I C 2.282 178.492 176.117 0.154 0.000 1.093 94 I CA 0.931 62.451 61.300 0.366 0.000 1.380 94 I CB -0.133 38.123 38.000 0.427 0.000 1.067 94 I HN 0.223 nan 8.210 nan 0.000 0.413 95 L N 0.638 121.849 121.223 -0.019 0.000 2.131 95 L HA -0.238 4.395 4.340 0.488 0.000 0.210 95 L C 2.626 179.444 176.870 -0.086 0.000 1.092 95 L CA 1.387 56.112 54.840 -0.191 0.000 0.759 95 L CB -0.312 41.623 42.059 -0.208 0.000 0.903 95 L HN 0.423 nan 8.230 nan 0.000 0.435 96 Q N -0.804 118.963 119.800 -0.055 0.000 2.369 96 Q HA -0.061 4.572 4.340 0.488 0.000 0.206 96 Q C 1.573 177.561 176.000 -0.020 0.000 0.963 96 Q CA 1.433 57.199 55.803 -0.061 0.000 0.894 96 Q CB -0.270 28.407 28.738 -0.101 0.000 0.965 96 Q HN 0.320 nan 8.270 nan 0.000 0.475 97 A N 0.521 123.362 122.820 0.034 0.000 2.252 97 A HA 0.377 4.990 4.320 0.488 0.000 0.213 97 A C 0.758 178.504 177.584 0.269 0.000 1.188 97 A CA 0.224 52.290 52.037 0.048 0.000 0.863 97 A CB 0.161 19.040 19.000 -0.201 0.000 0.893 97 A HN 0.304 nan 8.150 nan 0.000 0.495 98 V N -1.631 118.460 119.914 0.294 0.000 2.997 98 V HA 0.695 5.108 4.120 0.488 0.000 0.311 98 V C -0.539 175.710 176.094 0.259 0.000 1.066 98 V CA -0.960 61.583 62.300 0.405 0.000 1.039 98 V CB 1.451 33.493 31.823 0.366 0.000 1.081 98 V HN 0.279 nan 8.190 nan 0.000 0.467 99 N N 1.282 120.154 118.700 0.287 0.000 2.655 99 N HA 0.529 5.562 4.740 0.488 0.000 0.277 99 N C -1.873 173.669 175.510 0.054 0.000 1.177 99 N CA -0.300 52.832 53.050 0.135 0.000 0.882 99 N CB 1.432 40.001 38.487 0.136 0.000 1.481 99 N HN 0.815 nan 8.380 nan 0.000 0.547 100 F N 3.693 123.499 119.950 -0.239 0.000 2.688 100 F HA 0.496 5.302 4.527 0.465 0.000 0.308 100 F C -1.861 173.740 175.800 -0.332 0.000 1.117 100 F CA -1.554 56.218 58.000 -0.380 0.000 0.976 100 F CB 1.861 40.477 39.000 -0.640 0.000 1.291 100 F HN 0.233 nan 8.300 nan 0.000 0.439 101 P HA -0.036 nan 4.420 nan 0.000 0.221 101 P C 0.492 177.390 177.300 -0.669 0.000 1.150 101 P CA 1.380 63.896 63.100 -0.972 0.000 0.800 101 P CB 0.034 30.767 31.700 -1.612 0.000 0.787 102 F N -1.434 118.468 119.950 -0.079 0.000 2.647 102 F HA 0.291 4.851 4.527 0.056 0.000 0.300 102 F C 0.682 176.575 175.800 0.155 0.000 1.106 102 F CA -0.587 57.456 58.000 0.072 0.000 1.313 102 F CB -0.574 38.496 39.000 0.117 0.000 1.007 102 F HN -0.225 nan 8.300 nan 0.000 0.536 103 L N 0.505 121.879 121.223 0.252 0.000 2.313 103 L HA 0.428 5.061 4.340 0.488 0.000 0.283 103 L C 0.092 177.053 176.870 0.151 0.000 1.013 103 L CA -1.027 53.964 54.840 0.251 0.000 0.816 103 L CB 2.095 44.307 42.059 0.255 0.000 1.236 103 L HN -0.253 nan 8.230 nan 0.000 0.419 104 V N 4.246 124.263 119.914 0.171 0.000 2.720 104 V HA -0.059 4.354 4.120 0.488 0.000 0.307 104 V C 0.440 176.568 176.094 0.057 0.000 1.071 104 V CA 0.352 62.724 62.300 0.120 0.000 1.199 104 V CB 0.909 32.825 31.823 0.154 0.000 0.900 104 V HN 0.680 nan 8.190 nan 0.000 0.494 105 K N 5.253 125.679 120.400 0.044 0.000 2.227 105 K HA 0.376 4.989 4.320 0.488 0.000 0.280 105 K C -0.688 175.904 176.600 -0.014 0.000 1.041 105 K CA -0.725 55.566 56.287 0.006 0.000 0.905 105 K CB 1.135 33.640 32.500 0.008 0.000 1.068 105 K HN 0.614 nan 8.250 nan 0.000 0.470 106 L N 4.680 125.869 121.223 -0.056 0.000 2.281 106 L HA 0.131 4.764 4.340 0.488 0.000 0.285 106 L C 0.779 177.542 176.870 -0.177 0.000 1.074 106 L CA 0.564 55.350 54.840 -0.089 0.000 0.817 106 L CB 0.814 42.820 42.059 -0.088 0.000 1.168 106 L HN 0.718 nan 8.230 nan 0.000 0.434 107 E N 4.379 124.399 120.200 -0.301 0.000 2.162 107 E HA 0.158 4.801 4.350 0.488 0.000 0.193 107 E C -0.559 175.468 176.600 -0.955 0.000 0.953 107 E CA 0.801 56.789 56.400 -0.687 0.000 0.849 107 E CB 0.308 29.425 29.700 -0.973 0.000 0.810 107 E HN 0.499 nan 8.360 nan 0.000 0.470 108 F N 0.080 119.973 119.950 -0.095 0.000 2.613 108 F HA 0.381 5.204 4.527 0.494 0.000 0.314 108 F C -0.049 175.769 175.800 0.031 0.000 1.075 108 F CA -1.119 56.886 58.000 0.009 0.000 0.945 108 F CB 1.885 40.948 39.000 0.105 0.000 1.310 108 F HN -0.265 nan 8.300 nan 0.000 0.467 109 S N 1.189 117.067 115.700 0.296 0.000 2.564 109 S HA 0.944 5.707 4.470 0.488 0.000 0.274 109 S C -1.302 173.527 174.600 0.381 0.000 1.124 109 S CA -0.693 57.619 58.200 0.186 0.000 0.869 109 S CB 2.400 65.571 63.200 -0.049 0.000 1.105 109 S HN 0.915 nan 8.310 nan 0.000 0.472 110 F N -1.414 118.732 119.950 0.327 0.000 2.926 110 F HA 0.845 5.665 4.527 0.488 0.000 0.321 110 F C -1.551 174.477 175.800 0.381 0.000 1.168 110 F CA -1.101 57.070 58.000 0.285 0.000 0.890 110 F CB 0.952 40.028 39.000 0.126 0.000 1.357 110 F HN 0.923 nan 8.300 nan 0.000 0.468 111 K N -0.239 120.434 120.400 0.455 0.000 2.555 111 K HA 0.705 5.318 4.320 0.488 0.000 0.279 111 K C -2.226 174.541 176.600 0.278 0.000 0.986 111 K CA -0.672 55.761 56.287 0.244 0.000 0.880 111 K CB 2.949 35.447 32.500 -0.003 0.000 1.474 111 K HN 0.808 nan 8.250 nan 0.000 0.433 112 D N -0.449 120.073 120.400 0.202 0.000 2.961 112 D HA 0.151 5.084 4.640 0.488 0.000 0.257 112 D C 0.185 176.517 176.300 0.053 0.000 1.211 112 D CA -0.557 53.528 54.000 0.141 0.000 1.066 112 D CB 0.059 40.960 40.800 0.168 0.000 1.291 112 D HN 0.631 nan 8.370 nan 0.000 0.629 113 N N -1.150 117.579 118.700 0.048 0.000 2.331 113 N HA -0.032 5.001 4.740 0.488 0.000 0.180 113 N C 1.070 176.570 175.510 -0.016 0.000 1.019 113 N CA 0.805 53.869 53.050 0.022 0.000 0.881 113 N CB 0.130 38.637 38.487 0.033 0.000 0.972 113 N HN 0.165 nan 8.380 nan 0.000 0.435 114 S N -0.564 115.115 115.700 -0.035 0.000 2.545 114 S HA 0.200 4.963 4.470 0.488 0.000 0.232 114 S C 0.091 174.567 174.600 -0.206 0.000 1.070 114 S CA -0.104 58.046 58.200 -0.083 0.000 0.923 114 S CB 0.409 63.582 63.200 -0.045 0.000 0.806 114 S HN 0.237 nan 8.310 nan 0.000 0.506 115 N N 0.567 119.096 118.700 -0.285 0.000 2.380 115 N HA 0.537 5.570 4.740 0.488 0.000 0.290 115 N C -1.381 173.660 175.510 -0.783 0.000 1.236 115 N CA -0.424 52.276 53.050 -0.583 0.000 0.780 115 N CB 1.479 39.492 38.487 -0.791 0.000 1.438 115 N HN 0.077 nan 8.380 nan 0.000 0.491 116 L N 1.021 121.650 121.223 -0.991 0.000 2.334 116 L HA 0.547 5.180 4.340 0.488 0.000 0.273 116 L C -1.163 175.104 176.870 -1.005 0.000 1.013 116 L CA -0.766 53.433 54.840 -1.068 0.000 0.816 116 L CB 0.898 42.136 42.059 -1.368 0.000 1.278 116 L HN 0.437 nan 8.230 nan 0.000 0.431 117 Y N 1.962 121.951 120.300 -0.518 0.000 2.457 117 Y HA 0.632 5.474 4.550 0.486 0.000 0.343 117 Y C -0.316 175.378 175.900 -0.343 0.000 0.994 117 Y CA -0.677 57.084 58.100 -0.565 0.000 1.031 117 Y CB 2.207 39.928 38.460 -1.231 0.000 1.246 117 Y HN 0.382 nan 8.280 nan 0.000 0.449 118 M N 3.775 123.338 119.600 -0.062 0.000 2.263 118 M HA 0.550 5.323 4.480 0.488 0.000 0.295 118 M C -1.608 174.673 176.300 -0.030 0.000 1.028 118 M CA -0.843 54.454 55.300 -0.005 0.000 0.921 118 M CB 2.262 34.898 32.600 0.060 0.000 1.601 118 M HN 0.326 nan 8.290 nan 0.000 0.440 119 V N 4.704 124.607 119.914 -0.019 0.000 2.357 119 V HA 0.559 4.972 4.120 0.488 0.000 0.284 119 V C -0.270 175.807 176.094 -0.029 0.000 1.018 119 V CA -0.335 61.946 62.300 -0.033 0.000 0.841 119 V CB 1.560 33.360 31.823 -0.038 0.000 0.991 119 V HN 0.900 nan 8.190 nan 0.000 0.437 120 M N 2.338 121.974 119.600 0.061 0.000 2.724 120 M HA 0.507 5.280 4.480 0.488 0.000 0.310 120 M C 0.014 176.477 176.300 0.272 0.000 1.217 120 M CA -0.681 54.682 55.300 0.105 0.000 0.894 120 M CB 1.949 34.621 32.600 0.120 0.000 1.719 120 M HN 0.606 nan 8.290 nan 0.000 0.479 121 E N 0.861 121.215 120.200 0.258 0.000 2.452 121 E HA -0.089 4.554 4.350 0.488 0.000 0.261 121 E C -1.510 175.277 176.600 0.311 0.000 0.987 121 E CA 0.108 56.698 56.400 0.317 0.000 0.926 121 E CB 0.559 30.368 29.700 0.181 0.000 0.934 121 E HN 0.434 nan 8.360 nan 0.000 0.452 122 Y N 4.658 125.066 120.300 0.180 0.000 2.359 122 Y HA 0.285 5.137 4.550 0.503 0.000 0.334 122 Y C -0.986 174.980 175.900 0.111 0.000 1.058 122 Y CA -0.736 57.447 58.100 0.137 0.000 1.244 122 Y CB 0.688 39.225 38.460 0.129 0.000 1.187 122 Y HN 0.200 nan 8.280 nan 0.000 0.510 123 V N 10.390 130.140 119.914 -0.273 0.000 2.293 123 V HA 0.240 4.653 4.120 0.488 0.000 0.275 123 V C -1.728 174.107 176.094 -0.431 0.000 1.021 123 V CA -1.293 60.844 62.300 -0.272 0.000 0.815 123 V CB 1.198 33.018 31.823 -0.005 0.000 1.025 123 V HN 0.754 nan 8.190 nan 0.000 0.448 124 P HA 0.039 nan 4.420 nan 0.000 0.236 124 P C 1.429 178.617 177.300 -0.188 0.000 1.177 124 P CA 0.649 63.425 63.100 -0.541 0.000 0.773 124 P CB 0.465 31.657 31.700 -0.846 0.000 0.878 125 G N -0.255 108.423 108.800 -0.204 0.000 2.598 125 G HA2 0.279 4.532 3.960 0.488 0.000 0.215 125 G HA3 0.279 4.532 3.960 0.488 0.000 0.215 125 G C 0.830 175.705 174.900 -0.043 0.000 1.131 125 G CA 0.492 45.525 45.100 -0.112 0.000 0.785 125 G HN 0.625 nan 8.290 nan 0.000 0.539 126 G N -0.501 108.107 108.800 -0.320 0.000 2.757 126 G HA2 -0.145 4.108 3.960 0.488 0.000 0.638 126 G HA3 -0.145 4.108 3.960 0.488 0.000 0.638 126 G C -0.499 174.331 174.900 -0.117 0.000 1.344 126 G CA -0.496 44.178 45.100 -0.710 0.000 0.855 126 G HN 0.432 nan 8.290 nan 0.000 0.537 127 E N -0.205 119.955 120.200 -0.068 0.000 2.354 127 E HA 0.330 4.973 4.350 0.488 0.000 0.269 127 E C 1.726 178.454 176.600 0.213 0.000 1.036 127 E CA -0.064 56.417 56.400 0.136 0.000 0.876 127 E CB 1.037 30.855 29.700 0.197 0.000 1.009 127 E HN 0.556 nan 8.360 nan 0.000 0.416 128 M N 3.608 123.337 119.600 0.215 0.000 2.106 128 M HA -0.212 4.561 4.480 0.488 0.000 0.259 128 M C 1.749 178.188 176.300 0.232 0.000 1.068 128 M CA 1.633 57.076 55.300 0.237 0.000 1.100 128 M CB -0.113 32.546 32.600 0.098 0.000 1.351 128 M HN 0.735 nan 8.290 nan 0.000 0.404 129 F N 0.748 120.738 119.950 0.066 0.000 2.063 129 F HA -0.307 4.509 4.527 0.482 0.000 0.298 129 F C 2.201 177.988 175.800 -0.020 0.000 1.109 129 F CA 2.425 60.441 58.000 0.025 0.000 1.212 129 F CB -0.643 38.378 39.000 0.036 0.000 0.973 129 F HN 0.183 nan 8.300 nan 0.000 0.480 130 S N -0.299 115.429 115.700 0.048 0.000 2.359 130 S HA -0.247 4.516 4.470 0.488 0.000 0.224 130 S C 1.843 176.268 174.600 -0.293 0.000 1.035 130 S CA 1.494 59.591 58.200 -0.171 0.000 1.018 130 S CB -0.782 62.276 63.200 -0.236 0.000 0.876 130 S HN 0.562 nan 8.310 nan 0.000 0.448 131 H N 0.425 119.484 119.070 -0.018 0.000 2.389 131 H HA 0.037 4.885 4.556 0.486 0.000 0.299 131 H C 2.260 177.542 175.328 -0.076 0.000 1.081 131 H CA 1.197 57.229 56.048 -0.028 0.000 1.345 131 H CB -0.641 29.126 29.762 0.009 0.000 1.393 131 H HN 0.244 nan 8.280 nan 0.000 0.520 132 L N 1.299 122.489 121.223 -0.055 0.000 2.027 132 L HA -0.110 4.523 4.340 0.488 0.000 0.206 132 L C 2.405 179.044 176.870 -0.385 0.000 1.074 132 L CA 1.426 56.015 54.840 -0.418 0.000 0.745 132 L CB -0.285 41.456 42.059 -0.531 0.000 0.898 132 L HN -0.069 nan 8.230 nan 0.000 0.433 133 R N -0.276 119.965 120.500 -0.431 0.000 2.120 133 R HA -0.141 4.492 4.340 0.488 0.000 0.234 133 R C 2.405 178.567 176.300 -0.231 0.000 1.123 133 R CA 1.521 57.386 56.100 -0.393 0.000 0.975 133 R CB -0.712 29.254 30.300 -0.557 0.000 0.866 133 R HN 0.486 nan 8.270 nan 0.000 0.446 134 R N 0.480 120.872 120.500 -0.180 0.000 2.075 134 R HA 0.059 4.692 4.340 0.488 0.000 0.226 134 R C 2.185 178.441 176.300 -0.073 0.000 1.114 134 R CA 0.860 56.899 56.100 -0.101 0.000 0.972 134 R CB -0.048 30.212 30.300 -0.066 0.000 0.869 134 R HN 0.115 nan 8.270 nan 0.000 0.437 135 I N -0.356 120.171 120.570 -0.072 0.000 2.617 135 I HA 0.016 4.479 4.170 0.488 0.000 0.256 135 I C 1.697 177.765 176.117 -0.081 0.000 1.167 135 I CA 1.087 62.357 61.300 -0.049 0.000 1.469 135 I CB 0.121 38.125 38.000 0.007 0.000 1.098 135 I HN 0.630 nan 8.210 nan 0.000 0.436 136 G N 1.518 110.232 108.800 -0.143 0.000 3.211 136 G HA2 -0.249 4.004 3.960 0.488 0.000 0.206 136 G HA3 -0.249 4.004 3.960 0.488 0.000 0.206 136 G C 0.392 175.169 174.900 -0.205 0.000 1.418 136 G CA 0.069 45.084 45.100 -0.141 0.000 0.958 136 G HN 0.471 nan 8.290 nan 0.000 0.567 137 R N -1.054 119.320 120.500 -0.210 0.000 2.716 137 R HA 0.737 5.370 4.340 0.488 0.000 0.271 137 R C -1.348 174.862 176.300 -0.150 0.000 1.028 137 R CA -1.006 54.929 56.100 -0.274 0.000 0.883 137 R CB 0.372 30.587 30.300 -0.141 0.000 1.250 137 R HN 0.236 nan 8.270 nan 0.000 0.465 138 F N 0.765 120.641 119.950 -0.123 0.000 2.425 138 F HA 0.526 5.346 4.527 0.488 0.000 0.331 138 F C 0.876 176.628 175.800 -0.081 0.000 1.085 138 F CA -1.287 56.604 58.000 -0.182 0.000 1.028 138 F CB 1.931 40.726 39.000 -0.342 0.000 1.177 138 F HN 0.756 nan 8.300 nan 0.000 0.487 139 S N 0.731 116.533 115.700 0.170 0.000 2.589 139 S HA 0.119 4.882 4.470 0.488 0.000 0.265 139 S C 0.961 175.621 174.600 0.101 0.000 1.342 139 S CA -0.534 57.718 58.200 0.087 0.000 1.005 139 S CB 0.669 63.898 63.200 0.049 0.000 0.909 139 S HN 0.688 nan 8.310 nan 0.000 0.555 140 E N 1.308 121.552 120.200 0.074 0.000 2.070 140 E HA -0.136 4.507 4.350 0.488 0.000 0.197 140 E C -0.770 175.841 176.600 0.019 0.000 1.004 140 E CA 1.586 58.062 56.400 0.126 0.000 0.805 140 E CB -1.469 28.331 29.700 0.167 0.000 0.744 140 E HN 0.599 nan 8.360 nan 0.000 0.451 141 P HA -0.163 nan 4.420 nan 0.000 0.216 141 P C 1.122 178.347 177.300 -0.125 0.000 1.153 141 P CA 1.259 64.257 63.100 -0.171 0.000 0.848 141 P CB -0.061 31.537 31.700 -0.170 0.000 0.787 142 H N -0.544 118.400 119.070 -0.210 0.000 2.321 142 H HA -0.104 4.740 4.556 0.481 0.000 0.300 142 H C 1.906 177.059 175.328 -0.291 0.000 1.087 142 H CA 1.201 57.045 56.048 -0.340 0.000 1.319 142 H CB -0.189 29.376 29.762 -0.329 0.000 1.379 142 H HN -0.019 nan 8.280 nan 0.000 0.501 143 A N 1.246 124.135 122.820 0.115 0.000 1.883 143 A HA -0.229 4.384 4.320 0.488 0.000 0.217 143 A C 2.370 180.103 177.584 0.247 0.000 1.186 143 A CA 1.680 53.871 52.037 0.256 0.000 0.624 143 A CB -0.749 18.438 19.000 0.311 0.000 0.822 143 A HN 0.512 nan 8.150 nan 0.000 0.444 144 R N -1.599 118.961 120.500 0.101 0.000 2.091 144 R HA -0.202 4.431 4.340 0.488 0.000 0.238 144 R C 1.969 178.275 176.300 0.010 0.000 1.136 144 R CA 2.038 58.056 56.100 -0.136 0.000 0.959 144 R CB -0.501 29.347 30.300 -0.753 0.000 0.856 144 R HN 0.510 nan 8.270 nan 0.000 0.437 145 F N 0.604 120.411 119.950 -0.238 0.000 2.102 145 F HA -0.226 4.610 4.527 0.515 0.000 0.298 145 F C 1.489 177.182 175.800 -0.179 0.000 1.105 145 F CA 1.396 59.213 58.000 -0.305 0.000 1.239 145 F CB -0.459 38.239 39.000 -0.503 0.000 0.991 145 F HN 0.002 nan 8.300 nan 0.000 0.474 146 Y N 0.517 120.744 120.300 -0.121 0.000 2.163 146 Y HA -0.040 4.800 4.550 0.482 0.000 0.288 146 Y C 2.710 178.549 175.900 -0.101 0.000 1.136 146 Y CA 0.677 58.662 58.100 -0.191 0.000 1.147 146 Y CB -1.714 36.759 38.460 0.022 0.000 0.987 146 Y HN 0.155 nan 8.280 nan 0.000 0.509 147 A N 0.329 123.307 122.820 0.264 0.000 1.908 147 A HA -0.173 4.440 4.320 0.488 0.000 0.218 147 A C 2.547 180.319 177.584 0.313 0.000 1.181 147 A CA 2.209 54.459 52.037 0.356 0.000 0.627 147 A CB -1.299 18.058 19.000 0.596 0.000 0.818 147 A HN 0.403 nan 8.150 nan 0.000 0.445 148 A N -0.725 122.243 122.820 0.247 0.000 1.892 148 A HA -0.291 4.322 4.320 0.488 0.000 0.218 148 A C 2.122 179.766 177.584 0.100 0.000 1.188 148 A CA 1.939 54.048 52.037 0.119 0.000 0.631 148 A CB -0.700 18.165 19.000 -0.224 0.000 0.822 148 A HN 0.673 nan 8.150 nan 0.000 0.447 149 Q N -0.880 118.796 119.800 -0.206 0.000 2.135 149 Q HA -0.139 4.494 4.340 0.488 0.000 0.204 149 Q C 1.992 177.894 176.000 -0.163 0.000 0.981 149 Q CA 1.380 56.901 55.803 -0.470 0.000 0.856 149 Q CB -0.256 27.909 28.738 -0.955 0.000 0.902 149 Q HN 0.634 nan 8.270 nan 0.000 0.425 150 I N -0.119 120.368 120.570 -0.137 0.000 2.353 150 I HA -0.181 4.282 4.170 0.488 0.000 0.248 150 I C 2.269 178.229 176.117 -0.262 0.000 1.119 150 I CA 0.923 62.049 61.300 -0.290 0.000 1.417 150 I CB -1.098 36.710 38.000 -0.320 0.000 1.078 150 I HN 0.059 nan 8.210 nan 0.000 0.421 151 V N 1.214 121.173 119.914 0.075 0.000 2.287 151 V HA -0.270 4.143 4.120 0.488 0.000 0.248 151 V C 2.624 178.865 176.094 0.245 0.000 1.053 151 V CA 1.652 64.121 62.300 0.281 0.000 1.027 151 V CB -0.585 31.376 31.823 0.230 0.000 0.646 151 V HN 0.319 nan 8.190 nan 0.000 0.447 152 L N -0.555 120.830 121.223 0.270 0.000 2.093 152 L HA -0.149 4.484 4.340 0.488 0.000 0.208 152 L C 2.608 179.693 176.870 0.359 0.000 1.085 152 L CA 1.803 56.866 54.840 0.373 0.000 0.755 152 L CB -0.879 41.550 42.059 0.616 0.000 0.904 152 L HN 0.344 nan 8.230 nan 0.000 0.435 153 T N -0.491 114.262 114.554 0.332 0.000 2.821 153 T HA -0.121 4.522 4.350 0.488 0.000 0.267 153 T C 1.618 176.359 174.700 0.069 0.000 1.046 153 T CA 1.165 63.376 62.100 0.184 0.000 1.139 153 T CB -0.182 68.805 68.868 0.199 0.000 0.871 153 T HN 0.077 nan 8.240 nan 0.000 0.454 154 F N 1.420 121.278 119.950 -0.154 0.000 2.293 154 F HA 0.154 4.986 4.527 0.509 0.000 0.297 154 F C 2.382 177.919 175.800 -0.438 0.000 1.089 154 F CA -0.070 57.604 58.000 -0.545 0.000 1.377 154 F CB -0.829 37.619 39.000 -0.920 0.000 1.051 154 F HN 0.276 nan 8.300 nan 0.000 0.511 155 E N -0.507 119.779 120.200 0.143 0.000 2.051 155 E HA -0.298 4.345 4.350 0.488 0.000 0.192 155 E C 2.277 178.895 176.600 0.030 0.000 0.991 155 E CA 1.409 57.896 56.400 0.145 0.000 0.799 155 E CB -0.467 29.321 29.700 0.147 0.000 0.748 155 E HN 0.394 nan 8.360 nan 0.000 0.449 156 Y N 1.233 121.412 120.300 -0.202 0.000 2.070 156 Y HA -0.248 4.608 4.550 0.510 0.000 0.280 156 Y C 1.990 177.732 175.900 -0.263 0.000 1.148 156 Y CA 1.978 59.872 58.100 -0.343 0.000 1.125 156 Y CB -0.455 37.423 38.460 -0.970 0.000 0.975 156 Y HN 0.032 nan 8.280 nan 0.000 0.492 157 L N -0.766 120.287 121.223 -0.284 0.000 2.012 157 L HA -0.297 4.336 4.340 0.488 0.000 0.210 157 L C 2.530 179.272 176.870 -0.213 0.000 1.073 157 L CA 1.665 56.334 54.840 -0.285 0.000 0.748 157 L CB -0.886 41.155 42.059 -0.029 0.000 0.891 157 L HN 0.319 nan 8.230 nan 0.000 0.431 158 H N -0.566 118.391 119.070 -0.189 0.000 2.456 158 H HA -0.098 4.756 4.556 0.497 0.000 0.296 158 H C 2.580 177.797 175.328 -0.185 0.000 1.079 158 H CA 1.295 57.244 56.048 -0.165 0.000 1.322 158 H CB -0.445 29.283 29.762 -0.057 0.000 1.388 158 H HN 0.401 nan 8.280 nan 0.000 0.538 159 S N -0.020 115.621 115.700 -0.098 0.000 2.474 159 S HA -0.055 4.708 4.470 0.488 0.000 0.235 159 S C 1.546 175.974 174.600 -0.286 0.000 0.997 159 S CA 0.505 58.609 58.200 -0.159 0.000 0.949 159 S CB -0.155 62.957 63.200 -0.147 0.000 0.766 159 S HN 0.085 nan 8.310 nan 0.000 0.517 160 L N 1.958 122.909 121.223 -0.453 0.000 2.653 160 L HA 0.324 4.957 4.340 0.488 0.000 0.231 160 L C 0.149 176.725 176.870 -0.490 0.000 1.153 160 L CA 0.323 54.779 54.840 -0.640 0.000 0.933 160 L CB -1.142 40.217 42.059 -1.166 0.000 1.175 160 L HN 0.259 nan 8.230 nan 0.000 0.473 161 D N -0.604 119.614 120.400 -0.304 0.000 2.981 161 D HA -0.217 4.716 4.640 0.488 0.000 0.223 161 D C 0.121 176.295 176.300 -0.209 0.000 1.151 161 D CA 0.522 54.386 54.000 -0.228 0.000 0.827 161 D CB -1.370 39.304 40.800 -0.210 0.000 1.101 161 D HN 0.269 nan 8.370 nan 0.000 0.426 162 L N 1.093 122.201 121.223 -0.192 0.000 2.307 162 L HA 0.566 5.199 4.340 0.488 0.000 0.282 162 L C 1.000 177.864 176.870 -0.010 0.000 1.051 162 L CA -0.909 53.878 54.840 -0.089 0.000 0.804 162 L CB 1.481 43.501 42.059 -0.064 0.000 1.197 162 L HN 0.035 nan 8.230 nan 0.000 0.431 163 I N -1.166 119.398 120.570 -0.011 0.000 2.474 163 I HA 0.280 4.743 4.170 0.488 0.000 0.294 163 I C -0.255 175.888 176.117 0.043 0.000 1.005 163 I CA -0.672 60.612 61.300 -0.026 0.000 1.113 163 I CB 1.852 39.793 38.000 -0.098 0.000 1.289 163 I HN 0.600 nan 8.210 nan 0.000 0.436 164 Y N 5.842 126.068 120.300 -0.124 0.000 2.266 164 Y HA 0.239 5.102 4.550 0.520 0.000 0.294 164 Y C 1.591 177.452 175.900 -0.065 0.000 1.127 164 Y CA 1.016 59.038 58.100 -0.130 0.000 1.140 164 Y CB 0.249 38.624 38.460 -0.141 0.000 1.071 164 Y HN 0.788 nan 8.280 nan 0.000 0.525 165 R N -0.519 119.852 120.500 -0.214 0.000 3.922 165 R HA -0.229 4.404 4.340 0.488 0.000 0.447 165 R C -0.546 175.630 176.300 -0.206 0.000 1.035 165 R CA 1.218 57.210 56.100 -0.179 0.000 1.289 165 R CB -2.078 28.151 30.300 -0.118 0.000 1.906 165 R HN 0.395 nan 8.270 nan 0.000 0.540 166 D N 0.356 120.471 120.400 -0.475 0.000 2.908 166 D HA 0.165 5.098 4.640 0.488 0.000 0.361 166 D C -0.835 175.461 176.300 -0.007 0.000 1.416 166 D CA -0.460 53.418 54.000 -0.204 0.000 0.796 166 D CB 0.354 41.074 40.800 -0.133 0.000 1.185 166 D HN 0.045 nan 8.370 nan 0.000 0.451 167 L N 2.240 123.608 121.223 0.243 0.000 2.499 167 L HA 0.267 4.900 4.340 0.488 0.000 0.273 167 L C -0.070 176.674 176.870 -0.209 0.000 1.195 167 L CA 0.947 55.964 54.840 0.296 0.000 0.882 167 L CB -0.137 42.191 42.059 0.448 0.000 1.133 167 L HN 0.247 nan 8.230 nan 0.000 0.483 168 K N 2.720 122.983 120.400 -0.228 0.000 2.703 168 K HA 0.352 4.965 4.320 0.488 0.000 0.285 168 K C -2.841 173.709 176.600 -0.084 0.000 1.014 168 K CA -1.270 54.717 56.287 -0.501 0.000 0.858 168 K CB 0.487 32.644 32.500 -0.570 0.000 1.467 168 K HN 0.056 nan 8.250 nan 0.000 0.383 169 P HA -0.130 nan 4.420 nan 0.000 0.220 169 P C 0.337 177.748 177.300 0.186 0.000 1.148 169 P CA 1.220 64.417 63.100 0.161 0.000 0.803 169 P CB 0.154 32.002 31.700 0.247 0.000 0.782 170 E N -0.644 119.634 120.200 0.129 0.000 2.209 170 E HA -0.147 4.496 4.350 0.488 0.000 0.196 170 E C 1.236 177.880 176.600 0.072 0.000 0.993 170 E CA 0.977 57.398 56.400 0.036 0.000 0.819 170 E CB -0.694 28.927 29.700 -0.132 0.000 0.745 170 E HN 0.249 nan 8.360 nan 0.000 0.477 171 N N -0.362 118.385 118.700 0.077 0.000 2.280 171 N HA 0.119 5.152 4.740 0.488 0.000 0.192 171 N C -0.687 174.898 175.510 0.126 0.000 1.109 171 N CA 0.199 53.317 53.050 0.114 0.000 0.855 171 N CB 0.506 39.082 38.487 0.148 0.000 0.974 171 N HN 0.098 nan 8.380 nan 0.000 0.482 172 L N 1.352 122.638 121.223 0.105 0.000 2.298 172 L HA 0.475 5.108 4.340 0.488 0.000 0.284 172 L C -0.455 176.468 176.870 0.089 0.000 1.013 172 L CA -0.535 54.349 54.840 0.075 0.000 0.824 172 L CB 1.539 43.608 42.059 0.017 0.000 1.221 172 L HN -0.238 nan 8.230 nan 0.000 0.418 173 L N 4.138 125.422 121.223 0.102 0.000 2.334 173 L HA 0.563 5.196 4.340 0.488 0.000 0.275 173 L C -0.225 176.687 176.870 0.071 0.000 1.036 173 L CA -0.750 54.160 54.840 0.117 0.000 0.807 173 L CB 1.992 44.146 42.059 0.158 0.000 1.231 173 L HN 0.418 nan 8.230 nan 0.000 0.438 174 I N 1.694 122.301 120.570 0.061 0.000 2.336 174 I HA 0.216 4.679 4.170 0.488 0.000 0.292 174 I C -0.294 175.821 176.117 -0.004 0.000 0.991 174 I CA -0.509 60.814 61.300 0.037 0.000 1.227 174 I CB 1.479 39.506 38.000 0.045 0.000 1.366 174 I HN 0.630 nan 8.210 nan 0.000 0.466 175 D N 4.653 125.063 120.400 0.016 0.000 2.506 175 D HA 0.095 5.028 4.640 0.488 0.000 0.272 175 D C 0.667 176.902 176.300 -0.107 0.000 1.214 175 D CA -0.457 53.511 54.000 -0.054 0.000 1.067 175 D CB 0.641 41.440 40.800 -0.003 0.000 1.117 175 D HN 0.450 nan 8.370 nan 0.000 0.578 176 Q N -1.531 118.168 119.800 -0.170 0.000 2.234 176 Q HA -0.187 4.446 4.340 0.488 0.000 0.206 176 Q C 1.209 177.161 176.000 -0.081 0.000 0.980 176 Q CA 1.385 57.076 55.803 -0.186 0.000 0.869 176 Q CB 0.006 28.638 28.738 -0.176 0.000 0.912 176 Q HN 0.425 nan 8.270 nan 0.000 0.436 177 Q N -1.714 118.089 119.800 0.005 0.000 2.280 177 Q HA 0.150 4.783 4.340 0.488 0.000 0.201 177 Q C 0.672 176.771 176.000 0.166 0.000 0.890 177 Q CA 0.574 56.433 55.803 0.093 0.000 0.947 177 Q CB 0.984 29.806 28.738 0.140 0.000 1.081 177 Q HN 0.474 nan 8.270 nan 0.000 0.502 178 G N -0.667 108.174 108.800 0.069 0.000 2.162 178 G HA2 -0.325 3.928 3.960 0.488 0.000 0.260 178 G HA3 -0.325 3.928 3.960 0.488 0.000 0.260 178 G C -0.324 174.710 174.900 0.225 0.000 0.976 178 G CA 0.015 45.146 45.100 0.052 0.000 0.655 178 G HN 0.305 nan 8.290 nan 0.000 0.533 179 Y N -0.349 120.058 120.300 0.178 0.000 2.354 179 Y HA 0.661 5.464 4.550 0.421 0.000 0.322 179 Y C 1.415 177.372 175.900 0.095 0.000 1.253 179 Y CA -0.936 57.270 58.100 0.178 0.000 1.272 179 Y CB 0.710 39.279 38.460 0.181 0.000 1.255 179 Y HN 0.128 nan 8.280 nan 0.000 0.500 180 I N 2.466 123.122 120.570 0.142 0.000 2.581 180 I HA 0.111 4.574 4.170 0.488 0.000 0.288 180 I C -0.418 175.807 176.117 0.180 0.000 1.047 180 I CA -0.336 60.998 61.300 0.057 0.000 1.374 180 I CB 0.584 38.532 38.000 -0.087 0.000 1.423 180 I HN 0.376 nan 8.210 nan 0.000 0.549 181 Q N 5.483 125.371 119.800 0.146 0.000 2.325 181 Q HA 0.376 5.009 4.340 0.488 0.000 0.270 181 Q C -1.038 175.060 176.000 0.163 0.000 1.020 181 Q CA -0.753 55.158 55.803 0.181 0.000 0.785 181 Q CB 2.649 31.478 28.738 0.152 0.000 1.259 181 Q HN 0.351 nan 8.270 nan 0.000 0.452 182 V N 2.546 122.574 119.914 0.190 0.000 2.455 182 V HA 0.240 4.653 4.120 0.488 0.000 0.273 182 V C 0.600 176.873 176.094 0.299 0.000 1.045 182 V CA 0.254 62.648 62.300 0.157 0.000 0.976 182 V CB 1.163 33.005 31.823 0.032 0.000 0.993 182 V HN 0.751 nan 8.190 nan 0.000 0.475 183 T N 2.794 117.514 114.554 0.277 0.000 2.905 183 T HA 0.462 5.105 4.350 0.488 0.000 0.283 183 T C -0.587 174.343 174.700 0.383 0.000 1.031 183 T CA -0.250 62.065 62.100 0.358 0.000 1.002 183 T CB 1.177 70.199 68.868 0.256 0.000 1.200 183 T HN 0.889 nan 8.240 nan 0.000 0.560 184 D N 0.453 121.089 120.400 0.394 0.000 4.465 184 D HA -0.154 4.779 4.640 0.488 0.000 0.244 184 D C -0.685 175.787 176.300 0.286 0.000 1.062 184 D CA 0.352 54.519 54.000 0.278 0.000 1.227 184 D CB -1.113 39.763 40.800 0.125 0.000 0.829 184 D HN 0.437 nan 8.370 nan 0.000 0.402 185 F N 0.941 120.986 119.950 0.159 0.000 2.660 185 F HA 0.347 5.147 4.527 0.455 0.000 0.297 185 F C 2.204 178.014 175.800 0.017 0.000 1.132 185 F CA 0.280 58.380 58.000 0.168 0.000 1.372 185 F CB 0.527 39.659 39.000 0.221 0.000 1.003 185 F HN 0.392 nan 8.300 nan 0.000 0.524 186 G N -0.478 108.301 108.800 -0.034 0.000 2.470 186 G HA2 -0.251 4.002 3.960 0.488 0.000 0.220 186 G HA3 -0.251 4.002 3.960 0.488 0.000 0.220 186 G C 1.129 175.813 174.900 -0.360 0.000 1.121 186 G CA 0.790 45.760 45.100 -0.216 0.000 0.766 186 G HN 0.293 nan 8.290 nan 0.000 0.553 187 F N 0.797 120.655 119.950 -0.153 0.000 2.661 187 F HA 0.585 5.405 4.527 0.488 0.000 0.306 187 F C 1.387 177.059 175.800 -0.213 0.000 1.094 187 F CA -1.341 56.477 58.000 -0.304 0.000 1.254 187 F CB -0.071 38.739 39.000 -0.316 0.000 1.040 187 F HN 0.140 nan 8.300 nan 0.000 0.562 188 A N 1.271 124.122 122.820 0.052 0.000 2.445 188 A HA 0.455 5.068 4.320 0.488 0.000 0.242 188 A C 0.240 177.936 177.584 0.187 0.000 1.075 188 A CA 0.018 52.134 52.037 0.133 0.000 0.777 188 A CB 0.308 19.514 19.000 0.343 0.000 1.013 188 A HN 0.288 nan 8.150 nan 0.000 0.493 189 K N 0.950 121.441 120.400 0.151 0.000 2.525 189 K HA 0.393 5.006 4.320 0.488 0.000 0.254 189 K C -0.852 175.799 176.600 0.085 0.000 0.934 189 K CA -0.590 55.787 56.287 0.150 0.000 0.802 189 K CB 1.625 34.189 32.500 0.107 0.000 1.295 189 K HN 0.780 nan 8.250 nan 0.000 0.433 190 R N 3.047 123.600 120.500 0.088 0.000 2.221 190 R HA 0.475 5.108 4.340 0.488 0.000 0.327 190 R C -1.576 174.703 176.300 -0.036 0.000 1.033 190 R CA -0.430 55.631 56.100 -0.065 0.000 0.887 190 R CB 1.263 31.382 30.300 -0.302 0.000 1.057 190 R HN 0.336 nan 8.270 nan 0.000 0.455 191 V N 5.477 125.340 119.914 -0.084 0.000 2.789 191 V HA 0.199 4.612 4.120 0.488 0.000 0.300 191 V C -0.160 175.869 176.094 -0.108 0.000 1.184 191 V CA -0.677 61.579 62.300 -0.074 0.000 0.930 191 V CB 2.107 33.877 31.823 -0.087 0.000 1.041 191 V HN 0.904 nan 8.190 nan 0.000 0.430 192 K N 3.315 123.666 120.400 -0.083 0.000 2.076 192 K HA 0.165 4.778 4.320 0.488 0.000 0.204 192 K C 1.146 177.686 176.600 -0.100 0.000 1.051 192 K CA 1.290 57.525 56.287 -0.086 0.000 0.949 192 K CB 0.237 32.703 32.500 -0.056 0.000 0.726 192 K HN 0.827 nan 8.250 nan 0.000 0.443 193 G N 0.874 109.614 108.800 -0.100 0.000 3.329 193 G HA2 0.202 4.455 3.960 0.488 0.000 0.180 193 G HA3 0.202 4.455 3.960 0.488 0.000 0.180 193 G C -0.175 174.579 174.900 -0.243 0.000 1.640 193 G CA -0.331 44.691 45.100 -0.130 0.000 1.018 193 G HN 0.068 nan 8.290 nan 0.000 0.581 194 R N -1.107 119.180 120.500 -0.354 0.000 2.573 194 R HA 0.621 5.254 4.340 0.488 0.000 0.272 194 R C -0.677 175.031 176.300 -0.988 0.000 1.009 194 R CA -0.264 55.426 56.100 -0.683 0.000 1.059 194 R CB 1.631 31.459 30.300 -0.787 0.000 1.112 194 R HN 0.442 nan 8.270 nan 0.000 0.517 195 T N -0.044 113.769 114.554 -1.235 0.000 2.865 195 T HA 0.549 5.192 4.350 0.488 0.000 0.294 195 T C -1.357 172.612 174.700 -1.218 0.000 1.119 195 T CA -0.617 60.873 62.100 -1.018 0.000 1.007 195 T CB 0.904 69.421 68.868 -0.585 0.000 1.225 195 T HN 0.436 nan 8.240 nan 0.000 0.515 199 C N 1.171 120.312 119.300 -0.265 0.000 3.241 199 C HA 1.060 5.813 4.460 0.488 0.000 0.312 199 C C 0.409 175.077 174.990 -0.537 0.000 1.350 199 C CA 0.247 58.923 59.018 -0.569 0.000 1.415 199 C CB 1.112 28.200 27.740 -1.088 0.000 1.770 199 C HN 1.469 nan 8.230 nan 0.000 0.466 200 G N 0.807 109.282 108.800 -0.541 0.000 2.293 200 G HA2 0.433 4.686 3.960 0.488 0.000 0.282 200 G HA3 0.433 4.686 3.960 0.488 0.000 0.282 200 G C -0.978 173.937 174.900 0.024 0.000 1.299 200 G CA -0.072 44.919 45.100 -0.181 0.000 1.018 200 G HN 1.235 nan 8.290 nan 0.000 0.478 201 T N 2.314 116.936 114.554 0.115 0.000 2.823 201 T HA 0.594 5.237 4.350 0.488 0.000 0.279 201 T C -1.519 173.329 174.700 0.247 0.000 0.998 201 T CA -0.762 61.446 62.100 0.181 0.000 0.994 201 T CB 2.348 71.326 68.868 0.184 0.000 0.960 201 T HN 0.251 nan 8.240 nan 0.000 0.448 202 P HA -0.116 nan 4.420 nan 0.000 0.215 202 P C 1.204 178.681 177.300 0.296 0.000 1.157 202 P CA 1.074 64.358 63.100 0.307 0.000 0.874 202 P CB 0.252 32.073 31.700 0.202 0.000 0.790 203 E N -2.189 118.188 120.200 0.295 0.000 2.209 203 E HA -0.185 4.458 4.350 0.488 0.000 0.196 203 E C 1.311 178.024 176.600 0.189 0.000 0.993 203 E CA 1.161 57.714 56.400 0.255 0.000 0.819 203 E CB -0.665 29.184 29.700 0.249 0.000 0.745 203 E HN 0.451 nan 8.360 nan 0.000 0.477 204 Y N -0.494 119.964 120.300 0.264 0.000 2.449 204 Y HA 0.221 5.067 4.550 0.493 0.000 0.254 204 Y C 0.231 176.303 175.900 0.286 0.000 1.140 204 Y CA -0.265 58.018 58.100 0.304 0.000 1.272 204 Y CB 0.351 38.955 38.460 0.239 0.000 1.114 204 Y HN -0.113 nan 8.280 nan 0.000 0.525 205 L N 0.901 122.265 121.223 0.235 0.000 2.410 205 L HA 0.271 4.904 4.340 0.488 0.000 0.273 205 L C 0.741 177.423 176.870 -0.313 0.000 1.152 205 L CA -0.625 54.196 54.840 -0.033 0.000 0.855 205 L CB 0.370 42.360 42.059 -0.116 0.000 1.129 205 L HN 0.068 nan 8.230 nan 0.000 0.463 206 A N 6.148 128.607 122.820 -0.601 0.000 2.445 206 A HA 0.313 4.926 4.320 0.488 0.000 0.242 206 A C -1.318 175.728 177.584 -0.896 0.000 1.075 206 A CA -1.118 50.188 52.037 -1.218 0.000 0.777 206 A CB -0.039 18.490 19.000 -0.785 0.000 1.013 206 A HN 0.640 nan 8.150 nan 0.000 0.493 207 P HA -0.212 nan 4.420 nan 0.000 0.218 207 P C 1.093 178.139 177.300 -0.423 0.000 1.148 207 P CA 1.647 64.386 63.100 -0.600 0.000 0.822 207 P CB 0.025 31.411 31.700 -0.524 0.000 0.784 208 E N 0.336 120.297 120.200 -0.400 0.000 2.268 208 E HA -0.115 4.528 4.350 0.488 0.000 0.195 208 E C 2.041 178.480 176.600 -0.268 0.000 0.995 208 E CA 0.854 57.101 56.400 -0.254 0.000 0.836 208 E CB -1.058 28.543 29.700 -0.165 0.000 0.763 208 E HN 0.300 nan 8.360 nan 0.000 0.491 209 I N 0.985 121.282 120.570 -0.455 0.000 2.233 209 I HA -0.208 4.255 4.170 0.488 0.000 0.243 209 I C 2.639 178.557 176.117 -0.332 0.000 1.093 209 I CA 0.926 61.929 61.300 -0.496 0.000 1.380 209 I CB -0.288 37.285 38.000 -0.712 0.000 1.067 209 I HN -0.012 nan 8.210 nan 0.000 0.413 210 I N 0.712 121.054 120.570 -0.380 0.000 2.286 210 I HA -0.277 4.186 4.170 0.488 0.000 0.248 210 I C 2.115 178.084 176.117 -0.246 0.000 1.115 210 I CA 1.466 62.537 61.300 -0.383 0.000 1.392 210 I CB -0.216 37.522 38.000 -0.437 0.000 1.065 210 I HN 0.195 nan 8.210 nan 0.000 0.418 211 L N -0.055 121.050 121.223 -0.197 0.000 2.599 211 L HA 0.055 4.688 4.340 0.488 0.000 0.230 211 L C 0.856 177.691 176.870 -0.059 0.000 1.141 211 L CA 0.045 54.813 54.840 -0.120 0.000 0.877 211 L CB -0.304 41.687 42.059 -0.112 0.000 1.009 211 L HN 0.190 nan 8.230 nan 0.000 0.447 212 S N -0.367 115.308 115.700 -0.042 0.000 3.641 212 S HA -0.197 4.566 4.470 0.488 0.000 0.346 212 S C 1.230 175.905 174.600 0.126 0.000 1.074 212 S CA 0.704 58.937 58.200 0.055 0.000 1.026 212 S CB -1.065 62.160 63.200 0.042 0.000 0.908 212 S HN 0.500 nan 8.310 nan 0.000 0.479 213 K N 0.808 121.260 120.400 0.087 0.000 2.418 213 K HA 0.280 4.893 4.320 0.488 0.000 0.195 213 K C 1.159 177.825 176.600 0.110 0.000 1.035 213 K CA 0.570 56.910 56.287 0.088 0.000 1.003 213 K CB 0.135 32.644 32.500 0.014 0.000 0.793 213 K HN 0.789 nan 8.250 nan 0.000 0.494 214 G N 1.482 110.302 108.800 0.034 0.000 2.862 214 G HA2 -0.228 4.025 3.960 0.488 0.000 0.686 214 G HA3 -0.228 4.025 3.960 0.488 0.000 0.686 214 G C -0.873 173.841 174.900 -0.310 0.000 1.134 214 G CA -0.334 44.423 45.100 -0.571 0.000 0.791 214 G HN 0.297 nan 8.290 nan 0.000 0.592 215 Y N 0.089 120.068 120.300 -0.534 0.000 2.705 215 Y HA 0.838 5.680 4.550 0.486 0.000 0.332 215 Y C -0.216 175.486 175.900 -0.329 0.000 1.221 215 Y CA -0.856 57.042 58.100 -0.337 0.000 1.059 215 Y CB 0.827 39.128 38.460 -0.264 0.000 1.298 215 Y HN 1.161 nan 8.280 nan 0.000 0.459 216 N N -0.652 118.024 118.700 -0.040 0.000 3.566 216 N HA 0.332 5.365 4.740 0.488 0.000 0.354 216 N C -0.237 175.223 175.510 -0.084 0.000 1.632 216 N CA -0.821 52.141 53.050 -0.147 0.000 0.690 216 N CB 0.568 38.954 38.487 -0.168 0.000 2.273 216 N HN 0.632 nan 8.380 nan 0.000 0.643 217 K N -0.640 119.632 120.400 -0.213 0.000 2.360 217 K HA 0.091 4.704 4.320 0.488 0.000 0.201 217 K C 1.518 177.969 176.600 -0.249 0.000 1.046 217 K CA 1.106 57.138 56.287 -0.425 0.000 0.945 217 K CB -0.418 31.625 32.500 -0.761 0.000 0.750 217 K HN 0.546 nan 8.250 nan 0.000 0.464 218 A N 1.144 123.963 122.820 -0.001 0.000 2.070 218 A HA -0.125 4.488 4.320 0.488 0.000 0.220 218 A C 2.235 179.923 177.584 0.174 0.000 1.159 218 A CA 1.545 53.707 52.037 0.208 0.000 0.656 218 A CB -0.735 18.378 19.000 0.189 0.000 0.800 218 A HN 0.238 nan 8.150 nan 0.000 0.453 219 V N -2.340 117.597 119.914 0.039 0.000 2.626 219 V HA -0.182 4.231 4.120 0.488 0.000 0.252 219 V C 1.617 177.749 176.094 0.065 0.000 1.067 219 V CA 2.320 64.629 62.300 0.014 0.000 1.081 219 V CB -0.705 31.022 31.823 -0.161 0.000 0.686 219 V HN 0.371 nan 8.190 nan 0.000 0.468 220 D N -0.089 120.237 120.400 -0.124 0.000 2.149 220 D HA -0.088 4.845 4.640 0.488 0.000 0.201 220 D C 1.818 178.094 176.300 -0.039 0.000 0.972 220 D CA 1.615 55.427 54.000 -0.314 0.000 0.835 220 D CB -0.293 39.888 40.800 -1.032 0.000 0.966 220 D HN 0.727 nan 8.370 nan 0.000 0.476 221 W N 0.573 122.039 121.300 0.276 0.000 2.381 221 W HA -0.093 4.859 4.660 0.488 0.000 0.301 221 W C 2.388 179.123 176.519 0.360 0.000 1.205 221 W CA -0.182 57.377 57.345 0.356 0.000 1.285 221 W CB -0.499 29.143 29.460 0.304 0.000 1.133 221 W HN 0.054 nan 8.180 nan 0.000 0.521 222 W N 1.631 123.146 121.300 0.359 0.000 2.335 222 W HA -0.274 4.678 4.660 0.486 0.000 0.311 222 W C 2.055 178.738 176.519 0.274 0.000 1.213 222 W CA 2.659 60.160 57.345 0.260 0.000 1.274 222 W CB -0.988 28.564 29.460 0.154 0.000 1.148 222 W HN -0.074 nan 8.180 nan 0.000 0.498 223 A N 0.892 124.061 122.820 0.582 0.000 1.972 223 A HA -0.206 4.407 4.320 0.488 0.000 0.219 223 A C 2.010 179.893 177.584 0.499 0.000 1.169 223 A CA 1.781 54.161 52.037 0.572 0.000 0.635 223 A CB -1.087 18.248 19.000 0.558 0.000 0.810 223 A HN 0.379 nan 8.150 nan 0.000 0.446 224 L N 0.017 121.537 121.223 0.496 0.000 2.093 224 L HA 0.040 4.673 4.340 0.488 0.000 0.208 224 L C 2.338 179.388 176.870 0.299 0.000 1.085 224 L CA 2.202 57.312 54.840 0.451 0.000 0.755 224 L CB -1.044 41.369 42.059 0.590 0.000 0.904 224 L HN 0.272 nan 8.230 nan 0.000 0.435 225 G N -0.597 108.319 108.800 0.193 0.000 2.476 225 G HA2 -0.256 3.997 3.960 0.488 0.000 0.218 225 G HA3 -0.256 3.997 3.960 0.488 0.000 0.218 225 G C 1.483 176.368 174.900 -0.026 0.000 1.164 225 G CA 1.378 46.483 45.100 0.010 0.000 0.768 225 G HN 0.355 nan 8.290 nan 0.000 0.560 226 V N 0.680 120.546 119.914 -0.081 0.000 2.358 226 V HA -0.124 4.289 4.120 0.488 0.000 0.246 226 V C 2.669 178.795 176.094 0.055 0.000 1.047 226 V CA 1.623 63.825 62.300 -0.163 0.000 1.035 226 V CB -0.569 31.015 31.823 -0.398 0.000 0.658 226 V HN 0.350 nan 8.190 nan 0.000 0.452 227 L N 0.034 121.451 121.223 0.324 0.000 2.012 227 L HA -0.160 4.473 4.340 0.488 0.000 0.210 227 L C 2.217 179.242 176.870 0.259 0.000 1.073 227 L CA 1.969 57.056 54.840 0.413 0.000 0.748 227 L CB -0.454 41.855 42.059 0.417 0.000 0.891 227 L HN 0.208 nan 8.230 nan 0.000 0.431 228 I N -1.783 118.906 120.570 0.198 0.000 2.163 228 I HA -0.349 4.114 4.170 0.488 0.000 0.243 228 I C 2.380 178.531 176.117 0.056 0.000 1.085 228 I CA 1.675 63.034 61.300 0.099 0.000 1.347 228 I CB -0.545 37.442 38.000 -0.022 0.000 1.044 228 I HN 0.338 nan 8.210 nan 0.000 0.408 229 Y N 1.635 121.918 120.300 -0.028 0.000 2.097 229 Y HA -0.342 4.500 4.550 0.486 0.000 0.282 229 Y C 2.619 178.533 175.900 0.024 0.000 1.152 229 Y CA 2.239 60.376 58.100 0.061 0.000 1.136 229 Y CB -0.387 38.093 38.460 0.033 0.000 0.975 229 Y HN 0.197 nan 8.280 nan 0.000 0.498 230 E N -0.486 119.886 120.200 0.287 0.000 2.077 230 E HA -0.245 4.398 4.350 0.488 0.000 0.193 230 E C 2.211 178.819 176.600 0.013 0.000 0.989 230 E CA 1.662 58.156 56.400 0.157 0.000 0.800 230 E CB -0.226 29.584 29.700 0.184 0.000 0.746 230 E HN 0.540 nan 8.360 nan 0.000 0.452 231 M N 0.065 119.688 119.600 0.039 0.000 2.080 231 M HA -0.169 4.604 4.480 0.488 0.000 0.260 231 M C 2.431 178.680 176.300 -0.085 0.000 1.068 231 M CA 1.705 56.974 55.300 -0.053 0.000 1.109 231 M CB -0.175 32.555 32.600 0.216 0.000 1.342 231 M HN 0.224 nan 8.290 nan 0.000 0.405 232 A N -0.404 122.398 122.820 -0.031 0.000 1.970 232 A HA 0.192 4.805 4.320 0.488 0.000 0.216 232 A C 2.218 179.877 177.584 0.126 0.000 1.170 232 A CA 1.464 53.473 52.037 -0.047 0.000 0.645 232 A CB -0.504 18.248 19.000 -0.413 0.000 0.816 232 A HN 0.482 nan 8.150 nan 0.000 0.447 233 A N -2.300 120.527 122.820 0.012 0.000 1.997 233 A HA 0.428 5.041 4.320 0.488 0.000 0.212 233 A C 1.963 179.344 177.584 -0.339 0.000 1.178 233 A CA 1.345 53.239 52.037 -0.238 0.000 0.698 233 A CB -0.479 17.984 19.000 -0.896 0.000 0.842 233 A HN 1.740 nan 8.150 nan 0.000 0.458 234 G N -2.304 106.337 108.800 -0.265 0.000 2.217 234 G HA2 -0.253 4.000 3.960 0.488 0.000 0.246 234 G HA3 -0.253 4.000 3.960 0.488 0.000 0.246 234 G C 0.111 174.961 174.900 -0.083 0.000 0.990 234 G CA 0.675 45.663 45.100 -0.187 0.000 0.627 234 G HN 1.525 nan 8.290 nan 0.000 0.522 235 Y N -1.268 119.051 120.300 0.031 0.000 2.588 235 Y HA 0.819 5.663 4.550 0.490 0.000 0.343 235 Y C -2.831 173.173 175.900 0.173 0.000 1.065 235 Y CA -3.061 55.044 58.100 0.009 0.000 1.038 235 Y CB 0.767 39.162 38.460 -0.109 0.000 1.297 235 Y HN 0.071 nan 8.280 nan 0.000 0.467 236 P HA 0.175 nan 4.420 nan 0.000 0.274 236 P C -2.233 175.026 177.300 -0.067 0.000 1.237 236 P CA -1.695 61.464 63.100 0.099 0.000 0.793 236 P CB 1.243 32.992 31.700 0.082 0.000 0.977 237 P HA -0.037 nan 4.420 nan 0.000 0.222 237 P C -0.303 176.317 177.300 -1.132 0.000 1.147 237 P CA 1.424 63.621 63.100 -1.505 0.000 0.790 237 P CB -0.015 30.418 31.700 -2.111 0.000 0.780 238 F N 0.907 120.771 119.950 -0.143 0.000 2.577 238 F HA 0.431 5.250 4.527 0.487 0.000 0.344 238 F C -0.088 175.731 175.800 0.032 0.000 1.145 238 F CA -1.369 56.567 58.000 -0.106 0.000 0.996 238 F CB 0.884 39.849 39.000 -0.059 0.000 1.248 238 F HN -0.222 nan 8.300 nan 0.000 0.447 239 F N 0.851 120.845 119.950 0.073 0.000 2.599 239 F HA 1.025 5.845 4.527 0.488 0.000 0.311 239 F C -0.889 174.917 175.800 0.011 0.000 1.076 239 F CA -1.597 56.429 58.000 0.044 0.000 0.937 239 F CB 1.627 40.648 39.000 0.036 0.000 1.282 239 F HN 0.660 nan 8.300 nan 0.000 0.460 240 A N 1.558 124.499 122.820 0.203 0.000 2.544 240 A HA 0.451 5.064 4.320 0.488 0.000 0.291 240 A C -0.671 176.977 177.584 0.108 0.000 1.055 240 A CA -0.589 51.492 52.037 0.075 0.000 0.651 240 A CB 0.633 19.607 19.000 -0.044 0.000 1.296 240 A HN 0.716 nan 8.150 nan 0.000 0.431 241 D N 0.186 120.624 120.400 0.062 0.000 2.234 241 D HA 0.025 4.958 4.640 0.488 0.000 0.205 241 D C 0.223 176.529 176.300 0.009 0.000 0.962 241 D CA 1.370 55.398 54.000 0.047 0.000 0.855 241 D CB 0.331 41.152 40.800 0.035 0.000 0.951 241 D HN 0.503 nan 8.370 nan 0.000 0.500 242 Q N -0.283 119.502 119.800 -0.025 0.000 2.316 242 Q HA 0.200 4.833 4.340 0.488 0.000 0.264 242 Q C -1.856 174.056 176.000 -0.147 0.000 0.987 242 Q CA -1.905 53.859 55.803 -0.064 0.000 0.852 242 Q CB 2.660 31.363 28.738 -0.059 0.000 1.287 242 Q HN -0.175 nan 8.270 nan 0.000 0.448 243 P HA -0.232 nan 4.420 nan 0.000 0.216 243 P C 1.116 177.906 177.300 -0.851 0.000 1.154 243 P CA 1.170 63.988 63.100 -0.471 0.000 0.865 243 P CB 0.153 31.665 31.700 -0.314 0.000 0.789 244 I N -0.596 119.703 120.570 -0.452 0.000 2.264 244 I HA -0.323 4.140 4.170 0.488 0.000 0.248 244 I C 2.065 178.050 176.117 -0.220 0.000 1.111 244 I CA 1.824 62.962 61.300 -0.269 0.000 1.382 244 I CB -0.429 37.540 38.000 -0.051 0.000 1.060 244 I HN -0.041 nan 8.210 nan 0.000 0.418 245 Q N 0.333 120.019 119.800 -0.191 0.000 2.119 245 Q HA -0.152 4.481 4.340 0.488 0.000 0.201 245 Q C 2.311 178.228 176.000 -0.138 0.000 0.972 245 Q CA 1.940 57.667 55.803 -0.126 0.000 0.847 245 Q CB -0.224 28.458 28.738 -0.093 0.000 0.903 245 Q HN 0.588 nan 8.270 nan 0.000 0.433 246 I N -0.025 120.419 120.570 -0.210 0.000 2.226 246 I HA -0.291 4.172 4.170 0.488 0.000 0.245 246 I C 1.837 177.900 176.117 -0.091 0.000 1.100 246 I CA 1.156 62.372 61.300 -0.140 0.000 1.374 246 I CB -0.432 37.489 38.000 -0.130 0.000 1.057 246 I HN 0.156 nan 8.210 nan 0.000 0.413 247 Y N 1.102 121.361 120.300 -0.068 0.000 2.165 247 Y HA -0.233 4.609 4.550 0.487 0.000 0.286 247 Y C 2.557 178.372 175.900 -0.142 0.000 1.155 247 Y CA 0.821 58.851 58.100 -0.117 0.000 1.164 247 Y CB -1.197 37.208 38.460 -0.093 0.000 0.978 247 Y HN 0.239 nan 8.280 nan 0.000 0.513 248 E N 0.376 120.594 120.200 0.031 0.000 2.070 248 E HA -0.248 4.395 4.350 0.488 0.000 0.197 248 E C 2.092 178.651 176.600 -0.069 0.000 1.004 248 E CA 1.754 58.140 56.400 -0.023 0.000 0.805 248 E CB -0.090 29.592 29.700 -0.030 0.000 0.744 248 E HN 0.458 nan 8.360 nan 0.000 0.451 249 K N 0.120 120.470 120.400 -0.083 0.000 2.057 249 K HA -0.130 4.483 4.320 0.488 0.000 0.207 249 K C 2.144 178.542 176.600 -0.336 0.000 1.049 249 K CA 1.112 57.343 56.287 -0.093 0.000 0.931 249 K CB -0.127 32.395 32.500 0.037 0.000 0.714 249 K HN 0.129 nan 8.250 nan 0.000 0.440 250 I N 0.958 121.209 120.570 -0.531 0.000 2.163 250 I HA -0.283 4.180 4.170 0.488 0.000 0.243 250 I C 2.330 178.203 176.117 -0.407 0.000 1.085 250 I CA 1.267 62.097 61.300 -0.784 0.000 1.347 250 I CB -0.432 37.271 38.000 -0.494 0.000 1.044 250 I HN 0.042 nan 8.210 nan 0.000 0.408 251 V N -1.668 118.095 119.914 -0.251 0.000 2.548 251 V HA -0.160 4.253 4.120 0.488 0.000 0.249 251 V C 2.553 178.587 176.094 -0.101 0.000 1.055 251 V CA 1.591 63.788 62.300 -0.172 0.000 1.065 251 V CB -1.060 30.682 31.823 -0.136 0.000 0.681 251 V HN 0.542 nan 8.190 nan 0.000 0.462 252 S N 1.544 117.192 115.700 -0.085 0.000 2.402 252 S HA 0.003 4.766 4.470 0.488 0.000 0.233 252 S C 1.959 176.559 174.600 -0.001 0.000 1.030 252 S CA 1.955 60.133 58.200 -0.036 0.000 1.003 252 S CB -1.015 62.169 63.200 -0.027 0.000 0.813 252 S HN 2.152 nan 8.310 nan 0.000 0.477 253 G N 0.412 109.226 108.800 0.022 0.000 2.132 253 G HA2 -0.214 4.039 3.960 0.488 0.000 0.234 253 G HA3 -0.214 4.039 3.960 0.488 0.000 0.234 253 G C -0.163 174.800 174.900 0.105 0.000 0.989 253 G CA 0.243 45.394 45.100 0.085 0.000 0.676 253 G HN 0.628 nan 8.290 nan 0.000 0.522 254 K N 0.475 120.948 120.400 0.122 0.000 2.367 254 K HA 0.568 5.181 4.320 0.488 0.000 0.263 254 K C -0.353 176.294 176.600 0.078 0.000 1.000 254 K CA -0.594 55.739 56.287 0.076 0.000 0.891 254 K CB 2.405 34.923 32.500 0.031 0.000 1.117 254 K HN 0.080 nan 8.250 nan 0.000 0.443 255 V N 3.477 123.344 119.914 -0.079 0.000 2.495 255 V HA 0.456 4.869 4.120 0.488 0.000 0.298 255 V C -0.075 175.730 176.094 -0.482 0.000 1.031 255 V CA -1.005 61.083 62.300 -0.354 0.000 0.871 255 V CB 1.743 33.269 31.823 -0.495 0.000 0.988 255 V HN 0.655 nan 8.190 nan 0.000 0.432 256 R N 2.907 123.111 120.500 -0.493 0.000 2.445 256 R HA 0.634 5.267 4.340 0.488 0.000 0.308 256 R C -1.536 174.445 176.300 -0.532 0.000 0.961 256 R CA -0.448 55.404 56.100 -0.413 0.000 0.862 256 R CB 1.804 31.980 30.300 -0.207 0.000 1.144 256 R HN 0.547 nan 8.270 nan 0.000 0.447 257 F N 2.755 122.617 119.950 -0.145 0.000 2.422 257 F HA 0.390 5.209 4.527 0.487 0.000 0.333 257 F C -1.518 173.955 175.800 -0.545 0.000 1.095 257 F CA -2.703 55.033 58.000 -0.440 0.000 1.038 257 F CB 0.536 39.298 39.000 -0.396 0.000 1.156 257 F HN 0.288 nan 8.300 nan 0.000 0.483 258 P HA 0.058 nan 4.420 nan 0.000 0.269 258 P C 0.588 177.598 177.300 -0.484 0.000 1.215 258 P CA -0.081 62.657 63.100 -0.604 0.000 0.780 258 P CB 0.664 31.777 31.700 -0.978 0.000 0.898 259 S N 0.772 116.329 115.700 -0.238 0.000 2.453 259 S HA -0.190 4.573 4.470 0.488 0.000 0.231 259 S C 1.485 176.068 174.600 -0.029 0.000 1.005 259 S CA 1.089 59.234 58.200 -0.092 0.000 0.949 259 S CB -1.272 61.918 63.200 -0.018 0.000 0.774 259 S HN 0.695 nan 8.310 nan 0.000 0.510 260 H N -0.779 118.310 119.070 0.031 0.000 2.555 260 H HA 0.357 5.206 4.556 0.487 0.000 0.269 260 H C -0.108 175.340 175.328 0.201 0.000 0.988 260 H CA -0.437 55.667 56.048 0.092 0.000 1.178 260 H CB -0.704 29.107 29.762 0.081 0.000 1.373 260 H HN 0.283 nan 8.280 nan 0.000 0.588 261 F N 2.713 122.512 119.950 -0.252 0.000 2.529 261 F HA 0.130 4.951 4.527 0.491 0.000 0.365 261 F C 1.107 176.832 175.800 -0.125 0.000 1.102 261 F CA -0.778 57.098 58.000 -0.206 0.000 1.271 261 F CB 0.419 39.207 39.000 -0.354 0.000 1.120 261 F HN 0.310 nan 8.300 nan 0.000 0.579 262 S N 1.221 116.947 115.700 0.043 0.000 2.584 262 S HA 0.100 4.863 4.470 0.488 0.000 0.270 262 S C 1.282 175.862 174.600 -0.033 0.000 1.346 262 S CA -0.131 58.085 58.200 0.026 0.000 1.018 262 S CB 0.960 64.202 63.200 0.069 0.000 0.899 262 S HN 0.705 nan 8.310 nan 0.000 0.542 263 S N 0.869 116.562 115.700 -0.012 0.000 2.383 263 S HA -0.141 4.622 4.470 0.488 0.000 0.227 263 S C 1.138 175.709 174.600 -0.048 0.000 1.026 263 S CA 1.161 59.337 58.200 -0.039 0.000 0.981 263 S CB -0.804 62.390 63.200 -0.010 0.000 0.818 263 S HN 0.770 nan 8.310 nan 0.000 0.472 264 D N 1.441 121.855 120.400 0.022 0.000 2.117 264 D HA -0.034 4.899 4.640 0.488 0.000 0.197 264 D C 1.871 178.144 176.300 -0.046 0.000 0.987 264 D CA 0.941 55.010 54.000 0.114 0.000 0.829 264 D CB -0.489 40.468 40.800 0.261 0.000 0.961 264 D HN 0.379 nan 8.370 nan 0.000 0.460 265 L N 1.179 122.202 121.223 -0.334 0.000 2.056 265 L HA -0.118 4.515 4.340 0.488 0.000 0.207 265 L C 1.930 178.379 176.870 -0.702 0.000 1.078 265 L CA 1.764 56.057 54.840 -0.912 0.000 0.749 265 L CB -0.353 41.063 42.059 -1.072 0.000 0.901 265 L HN -0.192 nan 8.230 nan 0.000 0.433 266 K N -0.391 119.674 120.400 -0.558 0.000 2.103 266 K HA -0.234 4.379 4.320 0.488 0.000 0.207 266 K C 1.856 178.135 176.600 -0.535 0.000 1.048 266 K CA 1.826 57.639 56.287 -0.790 0.000 0.930 266 K CB -0.301 31.823 32.500 -0.627 0.000 0.716 266 K HN 0.501 nan 8.250 nan 0.000 0.444 267 D N 0.300 120.521 120.400 -0.298 0.000 2.084 267 D HA -0.122 4.811 4.640 0.488 0.000 0.196 267 D C 1.783 177.923 176.300 -0.267 0.000 0.985 267 D CA 0.715 54.626 54.000 -0.148 0.000 0.826 267 D CB 0.017 40.858 40.800 0.068 0.000 0.978 267 D HN 0.027 nan 8.370 nan 0.000 0.456 268 L N 0.264 121.213 121.223 -0.457 0.000 2.021 268 L HA -0.223 4.410 4.340 0.488 0.000 0.215 268 L C 2.342 178.938 176.870 -0.457 0.000 1.074 268 L CA 1.356 55.767 54.840 -0.714 0.000 0.760 268 L CB -0.349 41.242 42.059 -0.780 0.000 0.889 268 L HN 0.295 nan 8.230 nan 0.000 0.433 269 L N -1.089 119.897 121.223 -0.396 0.000 2.109 269 L HA -0.188 4.445 4.340 0.488 0.000 0.207 269 L C 2.728 179.557 176.870 -0.067 0.000 1.086 269 L CA 0.891 55.614 54.840 -0.193 0.000 0.760 269 L CB -0.442 41.575 42.059 -0.071 0.000 0.910 269 L HN 0.242 nan 8.230 nan 0.000 0.437 270 R N 0.207 120.660 120.500 -0.078 0.000 2.120 270 R HA -0.138 4.495 4.340 0.488 0.000 0.234 270 R C 1.812 178.051 176.300 -0.101 0.000 1.123 270 R CA 1.654 57.756 56.100 0.003 0.000 0.975 270 R CB -0.371 29.936 30.300 0.011 0.000 0.866 270 R HN 0.489 nan 8.270 nan 0.000 0.446 271 N N -0.019 118.510 118.700 -0.285 0.000 2.376 271 N HA -0.010 5.023 4.740 0.488 0.000 0.177 271 N C 1.483 176.870 175.510 -0.205 0.000 1.024 271 N CA 0.472 53.257 53.050 -0.442 0.000 0.893 271 N CB 0.201 37.894 38.487 -1.323 0.000 0.980 271 N HN 0.104 nan 8.380 nan 0.000 0.439 272 L N 0.051 121.194 121.223 -0.133 0.000 2.202 272 L HA 0.110 4.743 4.340 0.488 0.000 0.205 272 L C 0.649 177.507 176.870 -0.019 0.000 1.083 272 L CA 0.532 55.390 54.840 0.031 0.000 0.790 272 L CB 0.077 42.166 42.059 0.050 0.000 0.942 272 L HN 0.141 nan 8.230 nan 0.000 0.452 273 L N 0.906 122.029 121.223 -0.168 0.000 2.998 273 L HA 0.146 4.779 4.340 0.488 0.000 0.234 273 L C 0.029 176.919 176.870 0.033 0.000 1.350 273 L CA -0.290 54.292 54.840 -0.430 0.000 1.202 273 L CB -0.272 41.501 42.059 -0.476 0.000 1.583 273 L HN 0.139 nan 8.230 nan 0.000 0.456 274 Q N 0.147 120.085 119.800 0.230 0.000 2.349 274 Q HA 0.150 4.783 4.340 0.488 0.000 0.254 274 Q C 0.667 176.909 176.000 0.402 0.000 0.980 274 Q CA 0.009 55.971 55.803 0.265 0.000 0.924 274 Q CB 1.695 30.537 28.738 0.172 0.000 1.209 274 Q HN 0.178 nan 8.270 nan 0.000 0.445 275 V N 2.851 122.973 119.914 0.348 0.000 2.469 275 V HA -0.169 4.244 4.120 0.488 0.000 0.251 275 V C 0.550 176.702 176.094 0.096 0.000 1.064 275 V CA 1.904 64.322 62.300 0.196 0.000 1.066 275 V CB -0.461 31.427 31.823 0.108 0.000 0.667 275 V HN 0.804 nan 8.190 nan 0.000 0.461 276 D N -0.251 120.216 120.400 0.112 0.000 2.365 276 D HA 0.140 5.073 4.640 0.488 0.000 0.237 276 D C 1.135 177.494 176.300 0.099 0.000 1.190 276 D CA 0.054 54.102 54.000 0.080 0.000 0.867 276 D CB 0.672 41.514 40.800 0.071 0.000 1.050 276 D HN 0.105 nan 8.370 nan 0.000 0.491 277 L N 2.734 124.003 121.223 0.076 0.000 2.137 277 L HA -0.223 4.410 4.340 0.488 0.000 0.213 277 L C 2.180 179.105 176.870 0.092 0.000 1.085 277 L CA 1.835 56.726 54.840 0.085 0.000 0.760 277 L CB -0.537 41.550 42.059 0.048 0.000 0.893 277 L HN 0.586 nan 8.230 nan 0.000 0.434 278 T N -4.410 110.189 114.554 0.075 0.000 3.129 278 T HA -0.015 4.628 4.350 0.488 0.000 0.251 278 T C 1.418 176.172 174.700 0.089 0.000 1.117 278 T CA 0.217 62.359 62.100 0.069 0.000 1.034 278 T CB 0.103 69.000 68.868 0.049 0.000 0.968 278 T HN 0.261 nan 8.240 nan 0.000 0.526 279 K N 0.009 120.476 120.400 0.111 0.000 2.402 279 K HA 0.271 4.884 4.320 0.488 0.000 0.204 279 K C 0.747 177.460 176.600 0.189 0.000 1.056 279 K CA -0.404 55.964 56.287 0.135 0.000 1.069 279 K CB 0.734 33.300 32.500 0.110 0.000 0.888 279 K HN 0.189 nan 8.250 nan 0.000 0.546 280 R N 1.378 121.998 120.500 0.200 0.000 2.298 280 R HA 0.104 4.737 4.340 0.488 0.000 0.310 280 R C -0.680 175.809 176.300 0.314 0.000 1.068 280 R CA -0.461 55.790 56.100 0.252 0.000 0.957 280 R CB 0.268 30.732 30.300 0.274 0.000 1.003 280 R HN -0.228 nan 8.270 nan 0.000 0.454 281 F N 3.000 122.975 119.950 0.042 0.000 2.629 281 F HA 0.065 4.884 4.527 0.486 0.000 0.377 281 F C 1.753 177.440 175.800 -0.188 0.000 1.101 281 F CA 1.726 59.694 58.000 -0.053 0.000 1.301 281 F CB 0.714 39.686 39.000 -0.047 0.000 1.062 281 F HN 0.911 nan 8.300 nan 0.000 0.583 282 G N 2.768 111.377 108.800 -0.319 0.000 2.258 282 G HA2 -0.367 3.886 3.960 0.488 0.000 0.233 282 G HA3 -0.367 3.886 3.960 0.488 0.000 0.233 282 G C 0.951 175.745 174.900 -0.177 0.000 1.006 282 G CA 0.417 45.095 45.100 -0.704 0.000 0.620 282 G HN 0.647 nan 8.290 nan 0.000 0.511 283 N N 0.017 118.719 118.700 0.003 0.000 2.187 283 N HA 0.403 5.436 4.740 0.488 0.000 0.212 283 N C 0.918 176.446 175.510 0.031 0.000 1.152 283 N CA -0.060 53.034 53.050 0.074 0.000 0.872 283 N CB 0.088 38.658 38.487 0.137 0.000 1.025 283 N HN 0.533 nan 8.380 nan 0.000 0.514 284 L N 0.505 121.720 121.223 -0.014 0.000 2.472 284 L HA 0.297 4.930 4.340 0.488 0.000 0.256 284 L C 1.821 178.662 176.870 -0.048 0.000 1.111 284 L CA -0.649 54.178 54.840 -0.021 0.000 0.800 284 L CB 0.544 42.584 42.059 -0.032 0.000 1.286 284 L HN 0.074 nan 8.230 nan 0.000 0.479 285 K N -0.550 119.825 120.400 -0.041 0.000 2.097 285 K HA -0.123 4.490 4.320 0.488 0.000 0.206 285 K C 1.005 177.565 176.600 -0.066 0.000 1.049 285 K CA 1.641 57.903 56.287 -0.042 0.000 0.933 285 K CB -0.265 32.218 32.500 -0.028 0.000 0.717 285 K HN 0.431 nan 8.250 nan 0.000 0.442 286 N N 1.271 119.911 118.700 -0.101 0.000 2.571 286 N HA 0.021 5.054 4.740 0.488 0.000 0.189 286 N C 1.036 176.452 175.510 -0.157 0.000 1.154 286 N CA 0.940 53.913 53.050 -0.128 0.000 0.907 286 N CB 0.100 38.490 38.487 -0.161 0.000 0.977 286 N HN 0.525 nan 8.380 nan 0.000 0.449 287 G N 0.974 109.686 108.800 -0.147 0.000 2.627 287 G HA2 -0.389 3.864 3.960 0.488 0.000 0.312 287 G HA3 -0.389 3.864 3.960 0.488 0.000 0.312 287 G C 1.051 175.791 174.900 -0.266 0.000 1.299 287 G CA 0.451 45.463 45.100 -0.146 0.000 0.989 287 G HN 0.222 nan 8.290 nan 0.000 0.547 288 V N 1.603 121.379 119.914 -0.230 0.000 2.688 288 V HA -0.183 4.230 4.120 0.488 0.000 0.256 288 V C 2.596 178.475 176.094 -0.359 0.000 1.084 288 V CA 2.955 65.041 62.300 -0.356 0.000 1.103 288 V CB -0.673 31.056 31.823 -0.157 0.000 0.688 288 V HN 0.642 nan 8.190 nan 0.000 0.480 289 N N 0.348 118.880 118.700 -0.279 0.000 2.289 289 N HA -0.144 4.889 4.740 0.488 0.000 0.184 289 N C 1.446 176.801 175.510 -0.258 0.000 1.016 289 N CA 1.587 54.484 53.050 -0.255 0.000 0.872 289 N CB -0.394 37.983 38.487 -0.182 0.000 0.973 289 N HN 0.564 nan 8.380 nan 0.000 0.433 290 D N 0.900 121.078 120.400 -0.370 0.000 2.144 290 D HA -0.066 4.867 4.640 0.488 0.000 0.199 290 D C 2.045 178.126 176.300 -0.365 0.000 0.984 290 D CA 0.586 54.254 54.000 -0.553 0.000 0.834 290 D CB -0.001 40.131 40.800 -1.114 0.000 0.955 290 D HN 0.337 nan 8.370 nan 0.000 0.465 291 I N 0.644 121.053 120.570 -0.269 0.000 2.277 291 I HA -0.182 4.281 4.170 0.488 0.000 0.243 291 I C 2.200 178.403 176.117 0.144 0.000 1.094 291 I CA 0.912 62.241 61.300 0.048 0.000 1.393 291 I CB -0.034 37.905 38.000 -0.102 0.000 1.078 291 I HN -0.162 nan 8.210 nan 0.000 0.417 292 K N 0.657 120.960 120.400 -0.160 0.000 2.209 292 K HA -0.087 4.526 4.320 0.488 0.000 0.204 292 K C 1.263 177.976 176.600 0.187 0.000 1.048 292 K CA 0.991 57.143 56.287 -0.225 0.000 0.940 292 K CB -0.130 31.860 32.500 -0.851 0.000 0.729 292 K HN 0.251 nan 8.250 nan 0.000 0.451 293 N N 0.019 118.800 118.700 0.135 0.000 2.280 293 N HA -0.068 4.965 4.740 0.488 0.000 0.192 293 N C -0.123 175.543 175.510 0.259 0.000 1.109 293 N CA 0.198 53.351 53.050 0.172 0.000 0.855 293 N CB 0.046 38.565 38.487 0.053 0.000 0.974 293 N HN 0.229 nan 8.380 nan 0.000 0.482 294 H N 1.871 121.134 119.070 0.322 0.000 2.848 294 H HA 0.039 4.888 4.556 0.489 0.000 0.341 294 H C 0.912 176.445 175.328 0.343 0.000 1.060 294 H CA 0.754 57.027 56.048 0.374 0.000 1.444 294 H CB 1.075 31.139 29.762 0.503 0.000 1.446 294 H HN -0.039 nan 8.280 nan 0.000 0.583 295 K N 3.137 123.425 120.400 -0.186 0.000 2.077 295 K HA -0.261 4.352 4.320 0.488 0.000 0.213 295 K C 1.922 178.649 176.600 0.213 0.000 1.051 295 K CA 2.069 58.352 56.287 -0.006 0.000 0.929 295 K CB -0.223 32.201 32.500 -0.127 0.000 0.715 295 K HN 0.637 nan 8.250 nan 0.000 0.451 296 W N 0.290 121.742 121.300 0.253 0.000 2.341 296 W HA -0.172 4.777 4.660 0.482 0.000 0.283 296 W C 0.935 177.383 176.519 -0.117 0.000 1.215 296 W CA 1.322 58.678 57.345 0.019 0.000 1.211 296 W CB -0.095 29.299 29.460 -0.111 0.000 1.131 296 W HN -0.026 nan 8.180 nan 0.000 0.552 297 F N -0.113 119.967 119.950 0.217 0.000 2.645 297 F HA 0.300 5.118 4.527 0.486 0.000 0.300 297 F C 2.021 177.806 175.800 -0.024 0.000 1.115 297 F CA 0.342 58.354 58.000 0.020 0.000 1.355 297 F CB -0.971 38.208 39.000 0.299 0.000 1.026 297 F HN -0.077 nan 8.300 nan 0.000 0.536 298 A N -0.025 122.867 122.820 0.120 0.000 1.978 298 A HA -0.228 4.385 4.320 0.488 0.000 0.220 298 A C 2.277 179.856 177.584 -0.007 0.000 1.170 298 A CA 2.394 54.473 52.037 0.070 0.000 0.636 298 A CB -1.107 17.912 19.000 0.032 0.000 0.810 298 A HN 0.385 nan 8.150 nan 0.000 0.448 299 T N -3.480 111.022 114.554 -0.086 0.000 3.100 299 T HA 0.106 4.749 4.350 0.488 0.000 0.253 299 T C 0.655 175.257 174.700 -0.164 0.000 1.118 299 T CA 0.702 62.730 62.100 -0.120 0.000 1.058 299 T CB -0.530 68.247 68.868 -0.152 0.000 0.953 299 T HN 0.226 nan 8.240 nan 0.000 0.515 300 T N 3.858 118.278 114.554 -0.223 0.000 2.799 300 T HA 0.183 4.826 4.350 0.488 0.000 0.296 300 T C -0.365 174.054 174.700 -0.468 0.000 0.947 300 T CA -0.326 61.515 62.100 -0.432 0.000 1.141 300 T CB 0.645 69.058 68.868 -0.759 0.000 0.891 300 T HN 0.215 nan 8.240 nan 0.000 0.533 301 D N 2.383 122.598 120.400 -0.309 0.000 2.411 301 D HA 0.134 5.067 4.640 0.488 0.000 0.225 301 D C 0.327 176.543 176.300 -0.141 0.000 1.156 301 D CA -0.812 53.096 54.000 -0.154 0.000 0.874 301 D CB 0.304 41.071 40.800 -0.055 0.000 1.034 301 D HN 0.596 nan 8.370 nan 0.000 0.502 302 W N 2.959 124.275 121.300 0.027 0.000 2.342 302 W HA -0.124 4.819 4.660 0.473 0.000 0.297 302 W C 1.967 178.527 176.519 0.068 0.000 1.213 302 W CA -0.096 57.267 57.345 0.030 0.000 1.251 302 W CB -0.235 29.220 29.460 -0.008 0.000 1.136 302 W HN 0.425 nan 8.180 nan 0.000 0.526 303 I N 0.460 121.178 120.570 0.246 0.000 2.252 303 I HA -0.229 4.234 4.170 0.488 0.000 0.245 303 I C 2.574 178.794 176.117 0.173 0.000 1.102 303 I CA 1.729 63.135 61.300 0.177 0.000 1.385 303 I CB -1.248 36.813 38.000 0.101 0.000 1.064 303 I HN -0.031 nan 8.210 nan 0.000 0.414 304 A N 0.547 123.438 122.820 0.118 0.000 1.940 304 A HA -0.174 4.439 4.320 0.488 0.000 0.219 304 A C 2.286 179.960 177.584 0.150 0.000 1.176 304 A CA 1.439 53.534 52.037 0.097 0.000 0.631 304 A CB -0.722 18.313 19.000 0.058 0.000 0.814 304 A HN 0.315 nan 8.150 nan 0.000 0.446 305 I N -1.568 119.112 120.570 0.183 0.000 2.142 305 I HA -0.236 4.227 4.170 0.488 0.000 0.240 305 I C 2.435 178.781 176.117 0.383 0.000 1.078 305 I CA 1.786 63.253 61.300 0.278 0.000 1.343 305 I CB -1.504 36.584 38.000 0.147 0.000 1.046 305 I HN 0.590 nan 8.210 nan 0.000 0.405 306 Y N 2.317 122.746 120.300 0.214 0.000 2.165 306 Y HA -0.270 4.579 4.550 0.498 0.000 0.286 306 Y C 2.536 178.354 175.900 -0.136 0.000 1.155 306 Y CA 1.821 59.953 58.100 0.055 0.000 1.164 306 Y CB -0.321 38.100 38.460 -0.065 0.000 0.978 306 Y HN 0.293 nan 8.280 nan 0.000 0.513 307 Q N 0.119 119.841 119.800 -0.130 0.000 2.451 307 Q HA 0.047 4.680 4.340 0.488 0.000 0.206 307 Q C 0.116 175.954 176.000 -0.269 0.000 0.947 307 Q CA 0.551 56.200 55.803 -0.256 0.000 0.937 307 Q CB 0.128 28.827 28.738 -0.066 0.000 1.025 307 Q HN 0.429 nan 8.270 nan 0.000 0.511 308 R N -0.263 120.102 120.500 -0.224 0.000 3.532 308 R HA -0.192 4.441 4.340 0.488 0.000 0.284 308 R C 0.394 176.627 176.300 -0.111 0.000 1.140 308 R CA 0.592 56.448 56.100 -0.406 0.000 0.768 308 R CB -1.326 28.542 30.300 -0.721 0.000 1.252 308 R HN 0.182 nan 8.270 nan 0.000 0.454 309 K N -0.020 120.405 120.400 0.041 0.000 2.352 309 K HA 0.137 4.750 4.320 0.488 0.000 0.194 309 K C 0.562 177.224 176.600 0.103 0.000 1.038 309 K CA 0.271 56.588 56.287 0.050 0.000 1.023 309 K CB 0.755 33.266 32.500 0.019 0.000 0.840 309 K HN -0.053 nan 8.250 nan 0.000 0.519 310 V N 2.531 122.567 119.914 0.204 0.000 2.637 310 V HA 0.002 4.415 4.120 0.488 0.000 0.296 310 V C 0.323 176.477 176.094 0.099 0.000 1.046 310 V CA -0.094 62.291 62.300 0.142 0.000 1.066 310 V CB 1.074 33.006 31.823 0.183 0.000 0.968 310 V HN 0.183 nan 8.190 nan 0.000 0.483 311 E N 2.770 122.925 120.200 -0.074 0.000 2.324 311 E HA 0.403 5.046 4.350 0.488 0.000 0.271 311 E C 0.186 176.528 176.600 -0.430 0.000 1.028 311 E CA -0.276 56.026 56.400 -0.164 0.000 0.890 311 E CB 0.811 30.410 29.700 -0.170 0.000 1.004 311 E HN 0.869 nan 8.360 nan 0.000 0.431 312 A N 5.848 128.387 122.820 -0.467 0.000 2.440 312 A HA 0.167 4.780 4.320 0.488 0.000 0.251 312 A C -1.359 175.784 177.584 -0.734 0.000 1.089 312 A CA -1.096 50.412 52.037 -0.882 0.000 0.779 312 A CB 0.129 18.826 19.000 -0.506 0.000 1.022 312 A HN 0.609 nan 8.150 nan 0.000 0.492 313 P HA -0.018 nan 4.420 nan 0.000 0.226 313 P C -0.210 176.800 177.300 -0.483 0.000 1.153 313 P CA 1.110 63.765 63.100 -0.743 0.000 0.777 313 P CB 0.015 31.068 31.700 -1.079 0.000 0.794 314 F N 0.139 119.749 119.950 -0.567 0.000 2.588 314 F HA 0.540 5.355 4.527 0.480 0.000 0.318 314 F C -1.692 173.982 175.800 -0.210 0.000 1.155 314 F CA -1.476 56.325 58.000 -0.330 0.000 0.967 314 F CB 1.097 39.939 39.000 -0.263 0.000 1.236 314 F HN -0.392 nan 8.300 nan 0.000 0.455 315 I N 8.034 128.084 120.570 -0.865 0.000 2.436 315 I HA 0.457 4.920 4.170 0.488 0.000 0.289 315 I C -2.120 173.418 176.117 -0.966 0.000 1.010 315 I CA -1.945 58.903 61.300 -0.754 0.000 1.098 315 I CB 2.082 39.871 38.000 -0.352 0.000 1.266 315 I HN 0.434 nan 8.210 nan 0.000 0.434 316 P HA 0.153 nan 4.420 nan 0.000 0.274 316 P C -1.045 176.154 177.300 -0.168 0.000 1.231 316 P CA -0.609 62.197 63.100 -0.489 0.000 0.790 316 P CB 0.697 32.237 31.700 -0.265 0.000 0.951 317 K N 1.820 122.214 120.400 -0.011 0.000 2.379 317 K HA 0.265 4.878 4.320 0.488 0.000 0.284 317 K C -0.566 176.154 176.600 0.200 0.000 1.044 317 K CA 0.029 56.363 56.287 0.078 0.000 0.974 317 K CB -0.263 32.294 32.500 0.094 0.000 0.962 317 K HN 0.444 nan 8.250 nan 0.000 0.474 318 F N 2.375 122.322 119.950 -0.006 0.000 2.499 318 F HA 0.245 5.077 4.527 0.508 0.000 0.333 318 F C 0.478 176.292 175.800 0.024 0.000 1.138 318 F CA -1.094 56.916 58.000 0.016 0.000 0.945 318 F CB 1.252 40.252 39.000 0.000 0.000 1.181 318 F HN 0.381 nan 8.300 nan 0.000 0.435 319 K N 4.100 124.361 120.400 -0.231 0.000 2.814 319 K HA 0.489 5.102 4.320 0.488 0.000 0.213 319 K C 0.136 176.482 176.600 -0.424 0.000 1.113 319 K CA 0.289 56.427 56.287 -0.249 0.000 1.145 319 K CB -0.208 32.243 32.500 -0.081 0.000 0.948 319 K HN 0.989 nan 8.250 nan 0.000 0.464 320 G N 1.900 110.181 108.800 -0.866 0.000 2.612 320 G HA2 -0.154 4.099 3.960 0.488 0.000 0.686 320 G HA3 -0.154 4.099 3.960 0.488 0.000 0.686 320 G C -3.062 171.430 174.900 -0.681 0.000 1.274 320 G CA -1.228 43.481 45.100 -0.652 0.000 0.849 320 G HN 0.031 nan 8.290 nan 0.000 0.595 321 P HA 0.376 nan 4.420 nan 0.000 0.268 321 P C 1.144 178.330 177.300 -0.190 0.000 1.204 321 P CA 1.801 64.871 63.100 -0.050 0.000 0.768 321 P CB 0.829 32.577 31.700 0.081 0.000 0.842 322 G N 1.637 110.249 108.800 -0.313 0.000 2.176 322 G HA2 -0.229 4.024 3.960 0.488 0.000 0.253 322 G HA3 -0.229 4.024 3.960 0.488 0.000 0.253 322 G C 0.143 175.016 174.900 -0.044 0.000 0.979 322 G CA 0.200 45.021 45.100 -0.465 0.000 0.641 322 G HN 0.695 nan 8.290 nan 0.000 0.530 323 D N 1.114 121.586 120.400 0.119 0.000 2.425 323 D HA 0.442 5.375 4.640 0.488 0.000 0.247 323 D C 1.583 178.117 176.300 0.391 0.000 1.147 323 D CA 1.009 55.129 54.000 0.200 0.000 0.879 323 D CB 0.787 41.671 40.800 0.140 0.000 1.179 323 D HN 0.419 nan 8.370 nan 0.000 0.456 324 T N -0.696 114.050 114.554 0.319 0.000 3.228 324 T HA 0.082 4.725 4.350 0.488 0.000 0.278 324 T C 1.387 176.346 174.700 0.432 0.000 1.014 324 T CA 0.142 62.512 62.100 0.450 0.000 0.904 324 T CB -0.379 68.661 68.868 0.287 0.000 1.110 324 T HN 0.238 nan 8.240 nan 0.000 0.541 325 S N 1.708 117.598 115.700 0.317 0.000 2.474 325 S HA -0.049 4.714 4.470 0.488 0.000 0.235 325 S C 1.524 176.240 174.600 0.192 0.000 0.997 325 S CA 0.220 58.555 58.200 0.225 0.000 0.949 325 S CB -0.563 62.739 63.200 0.170 0.000 0.766 325 S HN 0.467 nan 8.310 nan 0.000 0.517 326 N N 0.655 119.465 118.700 0.184 0.000 2.461 326 N HA 0.251 5.284 4.740 0.488 0.000 0.188 326 N C -0.947 174.395 175.510 -0.281 0.000 1.134 326 N CA 0.332 53.362 53.050 -0.033 0.000 0.878 326 N CB -0.070 38.372 38.487 -0.076 0.000 0.972 326 N HN 0.428 nan 8.380 nan 0.000 0.456 327 F N 0.418 120.467 119.950 0.165 0.000 2.546 327 F HA 0.303 5.117 4.527 0.478 0.000 0.320 327 F C 0.721 176.604 175.800 0.139 0.000 1.076 327 F CA -1.186 56.921 58.000 0.178 0.000 0.928 327 F CB 1.173 40.314 39.000 0.235 0.000 1.189 327 F HN -0.257 nan 8.300 nan 0.000 0.465 328 D N 0.924 121.509 120.400 0.309 0.000 2.360 328 D HA 0.099 5.032 4.640 0.488 0.000 0.242 328 D C -0.642 175.684 176.300 0.042 0.000 1.184 328 D CA 0.105 54.156 54.000 0.085 0.000 0.930 328 D CB 0.642 41.385 40.800 -0.095 0.000 1.161 328 D HN 0.361 nan 8.370 nan 0.000 0.447 329 D N 0.186 120.524 120.400 -0.103 0.000 2.210 329 D HA 0.253 5.186 4.640 0.488 0.000 0.249 329 D C -0.407 175.733 176.300 -0.268 0.000 1.062 329 D CA 0.058 54.027 54.000 -0.051 0.000 0.891 329 D CB 0.716 41.513 40.800 -0.005 0.000 1.186 329 D HN 0.228 nan 8.370 nan 0.000 0.432 330 Y N -0.070 120.265 120.300 0.058 0.000 2.562 330 Y HA 0.159 5.001 4.550 0.487 0.000 0.343 330 Y C 0.687 176.607 175.900 0.033 0.000 1.025 330 Y CA -1.143 56.982 58.100 0.042 0.000 1.082 330 Y CB 1.186 39.666 38.460 0.035 0.000 1.264 330 Y HN 0.245 nan 8.280 nan 0.000 0.478 331 E N 1.214 121.521 120.200 0.179 0.000 2.384 331 E HA 0.123 4.766 4.350 0.488 0.000 0.266 331 E C -0.978 175.687 176.600 0.109 0.000 1.012 331 E CA -0.532 55.934 56.400 0.110 0.000 0.901 331 E CB 0.715 30.463 29.700 0.080 0.000 0.967 331 E HN 0.366 nan 8.360 nan 0.000 0.435 332 E N 2.403 122.651 120.200 0.079 0.000 2.249 332 E HA 0.199 4.842 4.350 0.488 0.000 0.280 332 E C -0.708 175.920 176.600 0.047 0.000 1.016 332 E CA -0.277 56.161 56.400 0.063 0.000 0.830 332 E CB 1.544 31.278 29.700 0.057 0.000 1.081 332 E HN 0.560 nan 8.360 nan 0.000 0.395 333 E N 1.453 121.676 120.200 0.038 0.000 2.266 333 E HA 0.164 4.807 4.350 0.488 0.000 0.268 333 E C -0.745 175.873 176.600 0.030 0.000 0.879 333 E CA -0.667 55.751 56.400 0.030 0.000 0.762 333 E CB 1.470 31.183 29.700 0.022 0.000 1.199 333 E HN 0.218 nan 8.360 nan 0.000 0.422 334 E N 1.956 122.174 120.200 0.029 0.000 2.383 334 E HA 0.127 4.770 4.350 0.488 0.000 0.264 334 E C -0.404 176.216 176.600 0.034 0.000 1.050 334 E CA 0.046 56.466 56.400 0.033 0.000 0.896 334 E CB 0.742 30.461 29.700 0.031 0.000 0.982 334 E HN 0.398 nan 8.360 nan 0.000 0.424 335 I N 3.655 124.253 120.570 0.046 0.000 2.291 335 I HA 0.112 4.575 4.170 0.488 0.000 0.292 335 I C 0.694 176.844 176.117 0.055 0.000 1.064 335 I CA 0.100 61.434 61.300 0.057 0.000 1.269 335 I CB 0.471 38.528 38.000 0.094 0.000 1.418 335 I HN 0.021 nan 8.210 nan 0.000 0.485 336 R N 5.245 125.768 120.500 0.039 0.000 2.265 336 R HA 0.669 5.302 4.340 0.488 0.000 0.319 336 R C -0.683 175.639 176.300 0.037 0.000 1.006 336 R CA -0.560 55.561 56.100 0.034 0.000 0.880 336 R CB 1.692 32.005 30.300 0.022 0.000 1.077 336 R HN 0.353 nan 8.270 nan 0.000 0.454 340 N N 3.377 122.091 118.700 0.023 0.000 2.400 340 N HA 0.276 5.309 4.740 0.488 0.000 0.288 340 N C -0.766 174.758 175.510 0.023 0.000 1.024 340 N CA -0.324 52.739 53.050 0.022 0.000 0.894 340 N CB 2.148 40.646 38.487 0.018 0.000 1.173 340 N HN 0.328 nan 8.380 nan 0.000 0.487 341 E N 1.935 122.151 120.200 0.027 0.000 2.415 341 E HA -0.046 4.597 4.350 0.488 0.000 0.260 341 E C -0.630 175.987 176.600 0.028 0.000 1.016 341 E CA -0.004 56.414 56.400 0.030 0.000 0.924 341 E CB 0.351 30.072 29.700 0.036 0.000 0.961 341 E HN 0.099 nan 8.360 nan 0.000 0.459 342 K N 3.708 124.123 120.400 0.025 0.000 2.211 342 K HA 0.201 4.814 4.320 0.488 0.000 0.275 342 K C -0.233 176.407 176.600 0.068 0.000 1.024 342 K CA -0.576 55.730 56.287 0.032 0.000 0.887 342 K CB 1.114 33.622 32.500 0.013 0.000 1.084 342 K HN 0.750 nan 8.250 nan 0.000 0.463 343 C N 2.048 121.395 119.300 0.079 0.000 4.056 343 C HA -0.125 4.628 4.460 0.488 0.000 0.302 343 C C 1.880 176.961 174.990 0.152 0.000 1.356 343 C CA 0.391 59.479 59.018 0.117 0.000 2.074 343 C CB -2.488 25.383 27.740 0.219 0.000 1.328 343 C HN 1.051 nan 8.230 nan 0.000 0.684 344 G N 1.627 110.481 108.800 0.089 0.000 2.421 344 G HA2 -0.210 4.043 3.960 0.488 0.000 0.216 344 G HA3 -0.210 4.043 3.960 0.488 0.000 0.216 344 G C 1.444 176.385 174.900 0.069 0.000 1.171 344 G CA 0.984 46.137 45.100 0.089 0.000 0.775 344 G HN 0.853 nan 8.290 nan 0.000 0.543 345 K N 0.474 120.885 120.400 0.019 0.000 2.057 345 K HA -0.017 4.596 4.320 0.488 0.000 0.207 345 K C 2.086 178.643 176.600 -0.073 0.000 1.049 345 K CA 1.615 57.892 56.287 -0.016 0.000 0.931 345 K CB -0.294 32.188 32.500 -0.029 0.000 0.714 345 K HN 0.202 nan 8.250 nan 0.000 0.440 346 E N 0.430 120.534 120.200 -0.160 0.000 2.160 346 E HA -0.114 4.529 4.350 0.488 0.000 0.195 346 E C 0.767 177.046 176.600 -0.534 0.000 0.991 346 E CA 1.245 57.394 56.400 -0.418 0.000 0.810 346 E CB -0.106 29.204 29.700 -0.650 0.000 0.742 346 E HN 0.394 nan 8.360 nan 0.000 0.466 347 F N -0.386 119.554 119.950 -0.016 0.000 2.708 347 F HA 0.196 5.015 4.527 0.488 0.000 0.300 347 F C 1.583 177.416 175.800 0.055 0.000 1.118 347 F CA -0.161 57.843 58.000 0.007 0.000 1.307 347 F CB 0.085 39.046 39.000 -0.065 0.000 0.986 347 F HN -0.074 nan 8.300 nan 0.000 0.522 348 S N -0.081 115.699 115.700 0.134 0.000 2.400 348 S HA -0.275 4.488 4.470 0.488 0.000 0.232 348 S C 1.786 176.457 174.600 0.117 0.000 1.025 348 S CA 1.537 59.804 58.200 0.112 0.000 0.993 348 S CB -0.596 62.635 63.200 0.051 0.000 0.808 348 S HN 0.697 nan 8.310 nan 0.000 0.478 349 E N 0.036 120.299 120.200 0.105 0.000 2.427 349 E HA 0.068 4.711 4.350 0.488 0.000 0.196 349 E C 0.652 177.315 176.600 0.105 0.000 1.028 349 E CA -0.350 56.090 56.400 0.066 0.000 0.864 349 E CB -0.262 29.441 29.700 0.005 0.000 0.813 349 E HN 0.537 nan 8.360 nan 0.000 0.514 350 F N 0.000 119.988 119.950 0.063 0.000 2.286 350 F HA 0.000 4.820 4.527 0.488 0.000 0.279 350 F CA 0.000 58.032 58.000 0.054 0.000 1.383 350 F CB 0.000 39.046 39.000 0.077 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574