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 2ejt_1_A DATA FIRST_RESID 3 DATA SEQUENCE LIEVQEGKAK ILIPKAXXXX DSPVFYNPRM ALNRDIVVVL LNILNPKIVL DATA SEQUENCE DALSATGIRG IRFALETPAE EVWLNDISED AYELMKRNVM LNFDGELRES DATA SEQUENCE KGRAILKGEK TIVINHDDAN RLMAERHRYF HFIDLDPFGS PMEFLDTALR DATA SEQUENCE SAKRRGILGV TATDGAPLcG AHPRACLRKY LAVPLRGELc HEVGTRILVG DATA SEQUENCE VIARYAAKYD LGIDVILAYY KDHYFRAFVK LKDGARKGDE TLEKLGYIYF DATA SEQUENCE DDKTGKFELE QGFLPTRPNA YGPVWLGPLK DEKIVSKMVK EAESLSLARK DATA SEQUENCE KQALKLLKMI DQELDIPLFY DTHAIGRRLK IETKKVEEII SALREQGYEA DATA SEQUENCE TRTHFSPTGI KTSAPYEVFI ETIKR 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.842 176.870 -0.047 0.000 1.165 3 L CA 0.000 54.815 54.840 -0.041 0.000 0.813 3 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 4 I N -0.324 120.214 120.570 -0.054 0.000 2.707 4 I HA 0.701 4.869 4.170 -0.003 0.000 0.309 4 I C -0.305 175.764 176.117 -0.079 0.000 1.001 4 I CA -0.515 60.751 61.300 -0.057 0.000 1.129 4 I CB 1.903 39.874 38.000 -0.048 0.000 1.308 4 I HN 0.730 nan 8.210 nan 0.000 0.466 5 E N 3.798 123.954 120.200 -0.073 0.000 2.204 5 E HA 0.625 4.973 4.350 -0.003 0.000 0.276 5 E C -1.182 175.362 176.600 -0.093 0.000 0.974 5 E CA -0.829 55.517 56.400 -0.089 0.000 0.815 5 E CB 1.949 31.606 29.700 -0.071 0.000 1.119 5 E HN 0.665 nan 8.360 nan 0.000 0.393 6 V N 0.601 120.439 119.914 -0.126 0.000 3.130 6 V HA 0.567 4.685 4.120 -0.003 0.000 0.310 6 V C -1.141 174.890 176.094 -0.105 0.000 1.158 6 V CA -0.991 61.242 62.300 -0.111 0.000 1.029 6 V CB 1.687 33.422 31.823 -0.148 0.000 1.057 6 V HN 0.821 nan 8.190 nan 0.000 0.436 7 Q N 0.611 120.375 119.800 -0.060 0.000 2.365 7 Q HA 0.662 5.000 4.340 -0.003 0.000 0.269 7 Q C -1.239 174.757 176.000 -0.007 0.000 1.061 7 Q CA -0.498 55.279 55.803 -0.043 0.000 0.816 7 Q CB 2.381 31.099 28.738 -0.033 0.000 1.325 7 Q HN 0.980 nan 8.270 nan 0.000 0.446 8 E N 2.834 123.036 120.200 0.003 0.000 2.317 8 E HA 0.447 4.795 4.350 -0.003 0.000 0.270 8 E C -0.231 176.386 176.600 0.027 0.000 0.899 8 E CA 0.252 56.677 56.400 0.041 0.000 0.814 8 E CB 0.915 30.674 29.700 0.098 0.000 1.296 8 E HN 0.953 nan 8.360 nan 0.000 0.404 9 G N 4.474 113.288 108.800 0.023 0.000 2.550 9 G HA2 -0.369 3.589 3.960 -0.003 0.000 0.277 9 G HA3 -0.369 3.589 3.960 -0.003 0.000 0.277 9 G C 0.502 175.404 174.900 0.003 0.000 1.190 9 G CA 0.394 45.505 45.100 0.018 0.000 0.971 9 G HN 0.583 nan 8.290 nan 0.000 0.559 10 K N 1.315 121.716 120.400 0.001 0.000 2.444 10 K HA 0.491 4.809 4.320 -0.003 0.000 0.193 10 K C 1.083 177.660 176.600 -0.040 0.000 1.024 10 K CA 0.588 56.862 56.287 -0.020 0.000 1.077 10 K CB 0.290 32.779 32.500 -0.019 0.000 0.833 10 K HN 0.766 nan 8.250 nan 0.000 0.517 11 A N 2.380 125.185 122.820 -0.025 0.000 2.303 11 A HA 0.336 4.654 4.320 -0.003 0.000 0.317 11 A C -0.616 176.937 177.584 -0.052 0.000 1.149 11 A CA -0.686 51.327 52.037 -0.040 0.000 0.822 11 A CB 0.458 19.450 19.000 -0.012 0.000 1.131 11 A HN 0.171 nan 8.150 nan 0.000 0.493 12 K N 2.159 122.518 120.400 -0.069 0.000 2.413 12 K HA 0.703 5.021 4.320 -0.003 0.000 0.257 12 K C -0.971 175.575 176.600 -0.089 0.000 0.946 12 K CA -0.307 55.934 56.287 -0.078 0.000 0.823 12 K CB 1.334 33.790 32.500 -0.074 0.000 1.109 12 K HN 0.724 nan 8.250 nan 0.000 0.427 13 I N -0.540 119.956 120.570 -0.123 0.000 2.934 13 I HA 0.516 4.684 4.170 -0.003 0.000 0.306 13 I C -1.176 174.843 176.117 -0.164 0.000 1.110 13 I CA -1.622 59.592 61.300 -0.142 0.000 1.019 13 I CB 1.764 39.651 38.000 -0.187 0.000 1.227 13 I HN 0.493 nan 8.210 nan 0.000 0.434 14 L N 4.731 125.870 121.223 -0.141 0.000 2.282 14 L HA 0.607 4.945 4.340 -0.003 0.000 0.288 14 L C -0.389 176.389 176.870 -0.153 0.000 1.033 14 L CA -0.741 54.021 54.840 -0.129 0.000 0.807 14 L CB 1.563 43.568 42.059 -0.090 0.000 1.209 14 L HN 0.590 nan 8.230 nan 0.000 0.423 15 I N 1.623 122.096 120.570 -0.162 0.000 2.545 15 I HA 0.639 4.807 4.170 -0.003 0.000 0.292 15 I C -2.572 173.494 176.117 -0.084 0.000 1.040 15 I CA -2.425 58.785 61.300 -0.149 0.000 1.068 15 I CB 2.319 40.180 38.000 -0.231 0.000 1.251 15 I HN 0.286 nan 8.210 nan 0.000 0.424 16 P HA 0.148 nan 4.420 nan 0.000 0.272 16 P C -1.486 175.795 177.300 -0.032 0.000 1.230 16 P CA -0.212 62.866 63.100 -0.037 0.000 0.788 16 P CB 0.635 32.321 31.700 -0.023 0.000 0.949 17 K N 0.481 120.866 120.400 -0.026 0.000 2.206 17 K HA 0.716 5.034 4.320 -0.003 0.000 0.264 17 K C 0.072 176.663 176.600 -0.015 0.000 0.967 17 K CA -1.012 55.263 56.287 -0.021 0.000 0.844 17 K CB 1.464 33.952 32.500 -0.020 0.000 1.099 17 K HN 0.393 nan 8.250 nan 0.000 0.441 24 S N 1.328 117.036 115.700 0.013 0.000 2.576 24 S HA 0.284 4.752 4.470 -0.003 0.000 0.276 24 S C -1.153 173.461 174.600 0.022 0.000 1.339 24 S CA -0.971 57.234 58.200 0.009 0.000 1.039 24 S CB 0.935 64.130 63.200 -0.008 0.000 0.902 24 S HN -0.030 nan 8.310 nan 0.000 0.516 25 P HA 0.038 nan 4.420 nan 0.000 0.219 25 P C -0.337 176.984 177.300 0.035 0.000 1.150 25 P CA 0.752 63.863 63.100 0.018 0.000 0.814 25 P CB 0.053 31.757 31.700 0.007 0.000 0.787 26 V N 0.617 120.559 119.914 0.046 0.000 2.525 26 V HA 0.277 4.395 4.120 -0.003 0.000 0.299 26 V C -0.468 175.702 176.094 0.127 0.000 1.034 26 V CA -0.975 61.373 62.300 0.080 0.000 0.863 26 V CB 1.772 33.624 31.823 0.048 0.000 0.999 26 V HN -0.086 nan 8.190 nan 0.000 0.423 27 F N 5.603 125.566 119.950 0.023 0.000 2.443 27 F HA 0.583 5.108 4.527 -0.003 0.000 0.353 27 F C -0.684 175.197 175.800 0.134 0.000 1.101 27 F CA 0.027 58.054 58.000 0.045 0.000 1.226 27 F CB 0.537 39.534 39.000 -0.005 0.000 1.140 27 F HN 0.563 nan 8.300 nan 0.000 0.557 28 Y N 6.292 126.262 120.300 -0.550 0.000 2.399 28 Y HA 0.312 4.860 4.550 -0.003 0.000 0.327 28 Y C -1.752 173.836 175.900 -0.520 0.000 1.111 28 Y CA -1.245 56.666 58.100 -0.314 0.000 1.047 28 Y CB 0.876 39.237 38.460 -0.165 0.000 1.259 28 Y HN 0.610 nan 8.280 nan 0.000 0.434 29 N N 8.378 126.482 118.700 -0.992 0.000 2.524 29 N HA 0.385 5.123 4.740 -0.003 0.000 0.261 29 N C -2.274 172.762 175.510 -0.790 0.000 0.998 29 N CA -2.501 50.130 53.050 -0.699 0.000 0.915 29 N CB 2.292 40.671 38.487 -0.180 0.000 1.187 29 N HN 0.425 nan 8.380 nan 0.000 0.507 30 P HA -0.118 nan 4.420 nan 0.000 0.221 30 P C 0.725 177.930 177.300 -0.158 0.000 1.145 30 P CA 0.928 63.831 63.100 -0.330 0.000 0.795 30 P CB 0.571 32.232 31.700 -0.065 0.000 0.775 31 R N -1.040 119.380 120.500 -0.132 0.000 2.189 31 R HA 0.077 4.416 4.340 -0.003 0.000 0.223 31 R C 1.959 178.241 176.300 -0.029 0.000 1.092 31 R CA 0.801 56.876 56.100 -0.042 0.000 0.989 31 R CB -0.434 29.865 30.300 -0.002 0.000 0.876 31 R HN 0.170 nan 8.270 nan 0.000 0.457 32 M N -0.074 119.468 119.600 -0.097 0.000 2.628 32 M HA 0.119 4.597 4.480 -0.003 0.000 0.232 32 M C 1.741 178.013 176.300 -0.047 0.000 1.128 32 M CA 0.199 55.440 55.300 -0.098 0.000 1.040 32 M CB -0.245 32.273 32.600 -0.137 0.000 1.608 32 M HN 0.114 nan 8.290 nan 0.000 0.507 33 A N 0.399 123.202 122.820 -0.028 0.000 1.972 33 A HA -0.140 4.178 4.320 -0.003 0.000 0.219 33 A C 2.116 179.725 177.584 0.042 0.000 1.169 33 A CA 1.154 53.203 52.037 0.020 0.000 0.635 33 A CB -0.556 18.463 19.000 0.033 0.000 0.810 33 A HN 0.450 nan 8.150 nan 0.000 0.446 34 L N 0.697 121.949 121.223 0.048 0.000 2.027 34 L HA -0.140 4.198 4.340 -0.003 0.000 0.206 34 L C 2.061 179.000 176.870 0.114 0.000 1.074 34 L CA 2.487 57.368 54.840 0.068 0.000 0.745 34 L CB -0.836 41.267 42.059 0.074 0.000 0.898 34 L HN 0.511 nan 8.230 nan 0.000 0.433 35 N N 0.298 119.080 118.700 0.137 0.000 2.104 35 N HA -0.247 4.491 4.740 -0.003 0.000 0.190 35 N C 2.002 177.622 175.510 0.182 0.000 1.024 35 N CA 1.731 54.891 53.050 0.183 0.000 0.853 35 N CB -0.078 38.396 38.487 -0.022 0.000 1.008 35 N HN 0.449 nan 8.380 nan 0.000 0.424 36 R N 0.130 120.699 120.500 0.115 0.000 2.115 36 R HA -0.036 4.302 4.340 -0.003 0.000 0.230 36 R C 1.497 177.889 176.300 0.153 0.000 1.111 36 R CA 1.059 57.240 56.100 0.135 0.000 0.976 36 R CB -0.090 30.250 30.300 0.068 0.000 0.870 36 R HN 0.300 nan 8.270 nan 0.000 0.445 37 D N 0.737 121.202 120.400 0.109 0.000 2.117 37 D HA -0.124 4.514 4.640 -0.003 0.000 0.197 37 D C 1.904 178.247 176.300 0.072 0.000 0.987 37 D CA 0.956 55.003 54.000 0.078 0.000 0.829 37 D CB 0.021 40.846 40.800 0.042 0.000 0.961 37 D HN 0.084 nan 8.370 nan 0.000 0.460 38 I N 1.016 121.643 120.570 0.095 0.000 2.226 38 I HA -0.185 3.983 4.170 -0.003 0.000 0.245 38 I C 2.558 178.698 176.117 0.038 0.000 1.100 38 I CA 0.673 62.009 61.300 0.060 0.000 1.374 38 I CB -1.213 36.878 38.000 0.151 0.000 1.057 38 I HN -0.085 nan 8.210 nan 0.000 0.413 39 V N 0.438 120.474 119.914 0.203 0.000 2.295 39 V HA -0.218 3.900 4.120 -0.003 0.000 0.246 39 V C 2.717 178.830 176.094 0.033 0.000 1.049 39 V CA 1.254 63.670 62.300 0.194 0.000 1.024 39 V CB -0.876 31.277 31.823 0.549 0.000 0.648 39 V HN 0.172 nan 8.190 nan 0.000 0.447 40 V N -0.023 119.977 119.914 0.145 0.000 2.282 40 V HA -0.267 3.851 4.120 -0.003 0.000 0.249 40 V C 2.492 178.564 176.094 -0.036 0.000 1.057 40 V CA 2.221 64.576 62.300 0.091 0.000 1.032 40 V CB -0.499 31.400 31.823 0.126 0.000 0.645 40 V HN 0.416 nan 8.190 nan 0.000 0.447 41 V N -0.505 119.377 119.914 -0.054 0.000 2.287 41 V HA -0.261 3.857 4.120 -0.003 0.000 0.248 41 V C 2.353 178.348 176.094 -0.165 0.000 1.053 41 V CA 2.210 64.452 62.300 -0.097 0.000 1.027 41 V CB -0.633 31.131 31.823 -0.097 0.000 0.646 41 V HN 0.524 nan 8.190 nan 0.000 0.447 42 L N -0.520 120.553 121.223 -0.251 0.000 2.017 42 L HA -0.133 4.205 4.340 -0.003 0.000 0.208 42 L C 2.136 178.807 176.870 -0.333 0.000 1.073 42 L CA 1.895 56.525 54.840 -0.350 0.000 0.745 42 L CB -0.640 41.055 42.059 -0.607 0.000 0.894 42 L HN 0.176 nan 8.230 nan 0.000 0.432 43 L N -0.016 120.987 121.223 -0.366 0.000 2.191 43 L HA -0.159 4.179 4.340 -0.003 0.000 0.212 43 L C 2.166 178.902 176.870 -0.223 0.000 1.103 43 L CA 1.310 55.926 54.840 -0.373 0.000 0.769 43 L CB -1.165 40.617 42.059 -0.462 0.000 0.908 43 L HN 0.406 nan 8.230 nan 0.000 0.438 44 N N -0.886 117.716 118.700 -0.163 0.000 2.515 44 N HA -0.011 4.727 4.740 -0.003 0.000 0.185 44 N C 1.469 176.914 175.510 -0.108 0.000 1.109 44 N CA 0.626 53.611 53.050 -0.109 0.000 0.903 44 N CB 0.476 38.918 38.487 -0.076 0.000 0.969 44 N HN 0.272 nan 8.380 nan 0.000 0.450 45 I N -0.165 120.323 120.570 -0.136 0.000 2.810 45 I HA -0.014 4.154 4.170 -0.003 0.000 0.262 45 I C 1.675 177.721 176.117 -0.117 0.000 1.131 45 I CA 0.474 61.704 61.300 -0.117 0.000 1.453 45 I CB -0.537 37.387 38.000 -0.126 0.000 1.161 45 I HN -0.032 nan 8.210 nan 0.000 0.444 46 L N 0.767 121.899 121.223 -0.152 0.000 2.270 46 L HA 0.084 4.422 4.340 -0.003 0.000 0.210 46 L C 0.297 177.088 176.870 -0.132 0.000 1.104 46 L CA 0.710 55.467 54.840 -0.138 0.000 0.804 46 L CB -1.200 40.761 42.059 -0.163 0.000 0.937 46 L HN 0.368 nan 8.230 nan 0.000 0.450 47 N N -1.074 117.540 118.700 -0.144 0.000 2.738 47 N HA -0.132 4.606 4.740 -0.003 0.000 0.249 47 N C -2.294 173.137 175.510 -0.132 0.000 1.047 47 N CA 0.064 53.039 53.050 -0.123 0.000 0.707 47 N CB -1.297 37.131 38.487 -0.099 0.000 0.937 47 N HN 0.328 nan 8.380 nan 0.000 0.545 48 P HA -0.008 nan 4.420 nan 0.000 0.271 48 P C 0.317 177.601 177.300 -0.028 0.000 1.216 48 P CA 0.133 63.187 63.100 -0.077 0.000 0.771 48 P CB 1.538 33.252 31.700 0.023 0.000 0.864 49 K N 2.964 123.332 120.400 -0.053 0.000 2.044 49 K HA 0.083 4.401 4.320 -0.003 0.000 0.204 49 K C 0.591 177.344 176.600 0.255 0.000 1.045 49 K CA 0.691 57.027 56.287 0.082 0.000 0.951 49 K CB 0.047 32.550 32.500 0.004 0.000 0.738 49 K HN 0.447 nan 8.250 nan 0.000 0.443 50 I N 3.177 124.023 120.570 0.461 0.000 2.330 50 I HA 0.173 4.341 4.170 -0.003 0.000 0.289 50 I C -0.583 175.777 176.117 0.406 0.000 1.001 50 I CA -1.058 60.423 61.300 0.302 0.000 1.193 50 I CB 1.652 39.586 38.000 -0.110 0.000 1.345 50 I HN -0.069 nan 8.210 nan 0.000 0.461 51 V N 4.967 125.155 119.914 0.457 0.000 2.914 51 V HA 0.730 4.848 4.120 -0.003 0.000 0.314 51 V C -1.142 175.083 176.094 0.218 0.000 1.084 51 V CA -0.905 61.611 62.300 0.361 0.000 0.963 51 V CB 2.257 34.277 31.823 0.328 0.000 1.025 51 V HN 0.571 nan 8.190 nan 0.000 0.432 52 L N 2.530 123.625 121.223 -0.213 0.000 2.385 52 L HA 0.791 5.129 4.340 -0.003 0.000 0.273 52 L C -0.960 175.818 176.870 -0.153 0.000 0.990 52 L CA 0.027 54.606 54.840 -0.436 0.000 0.821 52 L CB 1.744 42.953 42.059 -1.417 0.000 1.279 52 L HN 0.943 nan 8.230 nan 0.000 0.412 53 D N 3.827 124.233 120.400 0.010 0.000 2.485 53 D HA 0.441 5.079 4.640 -0.003 0.000 0.256 53 D C 0.996 177.252 176.300 -0.074 0.000 1.141 53 D CA 0.318 54.329 54.000 0.019 0.000 0.942 53 D CB 1.408 42.231 40.800 0.039 0.000 1.003 53 D HN 0.727 nan 8.370 nan 0.000 0.507 54 A N 3.055 125.769 122.820 -0.176 0.000 1.927 54 A HA -0.087 4.232 4.320 -0.003 0.000 0.220 54 A C 0.834 178.293 177.584 -0.209 0.000 1.185 54 A CA 1.131 53.032 52.037 -0.226 0.000 0.639 54 A CB -0.202 18.603 19.000 -0.324 0.000 0.820 54 A HN 0.516 nan 8.150 nan 0.000 0.451 55 L N -0.265 120.844 121.223 -0.189 0.000 2.462 55 L HA 0.275 4.613 4.340 -0.003 0.000 0.255 55 L C 0.907 177.738 176.870 -0.065 0.000 1.076 55 L CA 0.460 55.212 54.840 -0.147 0.000 0.920 55 L CB 1.654 43.584 42.059 -0.215 0.000 1.214 55 L HN 0.213 nan 8.230 nan 0.000 0.472 56 S N 0.182 115.870 115.700 -0.020 0.000 2.524 56 S HA 0.368 4.837 4.470 -0.003 0.000 0.216 56 S C 1.591 176.220 174.600 0.049 0.000 0.987 56 S CA 0.236 58.440 58.200 0.006 0.000 0.909 56 S CB 0.301 63.507 63.200 0.009 0.000 0.781 56 S HN 0.764 nan 8.310 nan 0.000 0.521 57 A N 2.032 124.889 122.820 0.063 0.000 5.023 57 A HA -0.402 3.916 4.320 -0.003 0.000 0.346 57 A C 2.100 179.734 177.584 0.082 0.000 1.724 57 A CA 3.150 55.247 52.037 0.100 0.000 0.700 57 A CB -2.595 16.513 19.000 0.180 0.000 1.464 57 A HN 1.290 nan 8.150 nan 0.000 0.404 58 T N -2.404 112.207 114.554 0.096 0.000 3.067 58 T HA 0.435 4.783 4.350 -0.003 0.000 0.261 58 T C 2.380 177.088 174.700 0.014 0.000 1.110 58 T CA 1.869 63.993 62.100 0.040 0.000 1.113 58 T CB 0.192 69.071 68.868 0.018 0.000 0.917 58 T HN 2.759 nan 8.240 nan 0.000 0.499 59 G N 0.829 109.647 108.800 0.029 0.000 2.176 59 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.232 59 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.232 59 G C 0.616 175.512 174.900 -0.008 0.000 0.986 59 G CA 0.226 45.331 45.100 0.009 0.000 0.643 59 G HN 0.540 nan 8.290 nan 0.000 0.522 60 I N 1.072 121.648 120.570 0.010 0.000 2.194 60 I HA -0.091 4.078 4.170 -0.003 0.000 0.246 60 I C 2.489 178.567 176.117 -0.066 0.000 1.093 60 I CA 2.901 64.205 61.300 0.007 0.000 1.355 60 I CB -0.305 37.758 38.000 0.104 0.000 1.046 60 I HN 0.416 nan 8.210 nan 0.000 0.413 61 R N -0.010 120.405 120.500 -0.141 0.000 2.070 61 R HA -0.122 4.216 4.340 -0.003 0.000 0.232 61 R C 2.372 178.253 176.300 -0.698 0.000 1.138 61 R CA 1.673 57.526 56.100 -0.411 0.000 0.936 61 R CB -1.023 29.043 30.300 -0.391 0.000 0.839 61 R HN 0.511 nan 8.270 nan 0.000 0.429 62 G N 0.845 109.404 108.800 -0.402 0.000 2.422 62 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.218 62 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.218 62 G C 1.481 176.390 174.900 0.015 0.000 1.146 62 G CA 0.854 45.854 45.100 -0.167 0.000 0.769 62 G HN 0.289 nan 8.290 nan 0.000 0.547 63 I N 0.054 120.636 120.570 0.020 0.000 2.226 63 I HA -0.155 4.013 4.170 -0.003 0.000 0.245 63 I C 3.019 179.234 176.117 0.163 0.000 1.100 63 I CA 0.973 62.360 61.300 0.144 0.000 1.374 63 I CB -0.171 37.898 38.000 0.114 0.000 1.057 63 I HN 0.097 nan 8.210 nan 0.000 0.413 64 R N 0.089 120.626 120.500 0.061 0.000 2.115 64 R HA -0.077 4.261 4.340 -0.003 0.000 0.230 64 R C 2.366 178.819 176.300 0.256 0.000 1.111 64 R CA 1.212 57.376 56.100 0.107 0.000 0.976 64 R CB -0.325 30.005 30.300 0.050 0.000 0.870 64 R HN 0.337 nan 8.270 nan 0.000 0.445 65 F N 0.726 120.755 119.950 0.133 0.000 2.095 65 F HA -0.238 4.287 4.527 -0.003 0.000 0.298 65 F C 2.703 178.585 175.800 0.136 0.000 1.104 65 F CA 0.506 58.585 58.000 0.131 0.000 1.232 65 F CB -0.189 38.910 39.000 0.165 0.000 0.987 65 F HN 0.147 nan 8.300 nan 0.000 0.475 66 A N 0.262 123.307 122.820 0.374 0.000 1.898 66 A HA -0.116 4.203 4.320 -0.003 0.000 0.216 66 A C 2.098 179.887 177.584 0.342 0.000 1.181 66 A CA 1.194 53.422 52.037 0.319 0.000 0.620 66 A CB -0.878 18.292 19.000 0.284 0.000 0.819 66 A HN 0.383 nan 8.150 nan 0.000 0.442 67 L N -1.256 120.151 121.223 0.308 0.000 2.209 67 L HA -0.035 4.303 4.340 -0.003 0.000 0.207 67 L C 1.889 178.828 176.870 0.116 0.000 1.094 67 L CA 1.135 56.078 54.840 0.172 0.000 0.790 67 L CB -0.224 41.874 42.059 0.066 0.000 0.932 67 L HN 0.427 nan 8.230 nan 0.000 0.447 68 E N -0.997 119.284 120.200 0.135 0.000 2.498 68 E HA 0.062 4.410 4.350 -0.003 0.000 0.203 68 E C 0.356 177.006 176.600 0.083 0.000 1.013 68 E CA 0.046 56.503 56.400 0.096 0.000 0.927 68 E CB 0.726 30.482 29.700 0.093 0.000 1.012 68 E HN 0.385 nan 8.360 nan 0.000 0.482 69 T N -2.896 111.718 114.554 0.100 0.000 2.887 69 T HA 0.323 4.671 4.350 -0.003 0.000 0.292 69 T C -2.556 172.168 174.700 0.039 0.000 1.087 69 T CA -2.079 60.047 62.100 0.043 0.000 1.009 69 T CB 1.956 70.827 68.868 0.005 0.000 1.203 69 T HN -0.350 nan 8.240 nan 0.000 0.518 70 P HA 0.273 nan 4.420 nan 0.000 0.242 70 P C 0.298 177.610 177.300 0.019 0.000 1.197 70 P CA 0.049 63.151 63.100 0.004 0.000 0.765 70 P CB -0.383 31.301 31.700 -0.027 0.000 0.936 71 A N 0.673 123.511 122.820 0.030 0.000 2.567 71 A HA -0.065 4.253 4.320 -0.003 0.000 0.240 71 A C 1.268 178.911 177.584 0.098 0.000 1.053 71 A CA 0.525 52.603 52.037 0.068 0.000 0.755 71 A CB -0.027 19.031 19.000 0.096 0.000 0.978 71 A HN 0.179 nan 8.150 nan 0.000 0.507 72 E N 0.857 121.119 120.200 0.103 0.000 2.251 72 E HA 0.020 4.368 4.350 -0.003 0.000 0.194 72 E C 0.343 177.014 176.600 0.118 0.000 0.964 72 E CA 0.448 56.906 56.400 0.096 0.000 0.868 72 E CB 0.382 30.128 29.700 0.077 0.000 0.828 72 E HN 0.820 nan 8.360 nan 0.000 0.481 73 E N 1.137 121.447 120.200 0.182 0.000 2.216 73 E HA 0.290 4.638 4.350 -0.003 0.000 0.260 73 E C -1.622 175.196 176.600 0.364 0.000 0.880 73 E CA -0.408 56.136 56.400 0.241 0.000 0.765 73 E CB 1.714 31.604 29.700 0.317 0.000 1.174 73 E HN -0.177 nan 8.360 nan 0.000 0.417 74 V N 4.663 124.742 119.914 0.275 0.000 2.409 74 V HA 0.397 4.515 4.120 -0.003 0.000 0.291 74 V C -0.934 175.346 176.094 0.310 0.000 1.020 74 V CA -0.733 61.775 62.300 0.347 0.000 0.848 74 V CB 0.809 32.778 31.823 0.244 0.000 0.990 74 V HN 0.629 nan 8.190 nan 0.000 0.430 75 W N 5.231 126.648 121.300 0.195 0.000 2.433 75 W HA 0.760 5.419 4.660 -0.002 0.000 0.315 75 W C -0.753 175.808 176.519 0.071 0.000 1.087 75 W CA -0.641 56.794 57.345 0.149 0.000 1.205 75 W CB 1.328 30.917 29.460 0.215 0.000 1.288 75 W HN 0.282 nan 8.180 nan 0.000 0.504 76 L N 3.726 125.083 121.223 0.224 0.000 2.341 76 L HA 0.477 4.815 4.340 -0.003 0.000 0.278 76 L C -0.300 176.668 176.870 0.164 0.000 1.005 76 L CA -0.630 54.296 54.840 0.144 0.000 0.818 76 L CB 1.517 43.627 42.059 0.084 0.000 1.259 76 L HN 0.438 nan 8.230 nan 0.000 0.418 77 N N 1.144 119.914 118.700 0.117 0.000 2.264 77 N HA 0.612 5.350 4.740 -0.003 0.000 0.288 77 N C -2.125 173.426 175.510 0.069 0.000 1.094 77 N CA -0.496 52.622 53.050 0.113 0.000 0.817 77 N CB 2.043 40.584 38.487 0.090 0.000 1.604 77 N HN 0.604 nan 8.380 nan 0.000 0.473 78 D N 2.911 123.374 120.400 0.105 0.000 2.769 78 D HA 0.188 4.826 4.640 -0.003 0.000 0.219 78 D C 0.012 176.405 176.300 0.154 0.000 1.245 78 D CA -0.421 53.634 54.000 0.091 0.000 0.801 78 D CB 1.879 42.738 40.800 0.099 0.000 1.598 78 D HN 0.591 nan 8.370 nan 0.000 0.485 79 I N 1.449 122.092 120.570 0.122 0.000 2.761 79 I HA -0.057 4.111 4.170 -0.003 0.000 0.261 79 I C 0.878 177.146 176.117 0.252 0.000 1.198 79 I CA 0.611 62.007 61.300 0.159 0.000 1.482 79 I CB 0.245 38.297 38.000 0.087 0.000 1.100 79 I HN 0.167 nan 8.210 nan 0.000 0.445 80 S N 0.631 116.425 115.700 0.157 0.000 2.505 80 S HA -0.025 4.443 4.470 -0.003 0.000 0.276 80 S C 1.058 175.643 174.600 -0.024 0.000 1.274 80 S CA -0.258 57.999 58.200 0.096 0.000 1.053 80 S CB 1.222 64.456 63.200 0.057 0.000 0.919 80 S HN 0.415 nan 8.310 nan 0.000 0.490 81 E N 4.054 124.197 120.200 -0.094 0.000 2.085 81 E HA -0.167 4.181 4.350 -0.003 0.000 0.194 81 E C 1.004 177.543 176.600 -0.103 0.000 0.994 81 E CA 2.184 58.407 56.400 -0.295 0.000 0.801 81 E CB -0.222 29.415 29.700 -0.105 0.000 0.743 81 E HN 0.776 nan 8.360 nan 0.000 0.453 82 D N 0.013 120.391 120.400 -0.036 0.000 2.097 82 D HA -0.124 4.514 4.640 -0.003 0.000 0.195 82 D C 1.837 178.132 176.300 -0.009 0.000 0.989 82 D CA 1.795 55.785 54.000 -0.016 0.000 0.827 82 D CB -0.619 40.180 40.800 -0.002 0.000 0.966 82 D HN 0.353 nan 8.370 nan 0.000 0.456 83 A N 0.065 122.894 122.820 0.015 0.000 1.902 83 A HA -0.229 4.089 4.320 -0.003 0.000 0.217 83 A C 2.209 179.816 177.584 0.040 0.000 1.181 83 A CA 1.382 53.439 52.037 0.035 0.000 0.623 83 A CB -1.094 17.944 19.000 0.062 0.000 0.818 83 A HN 0.331 nan 8.150 nan 0.000 0.443 84 Y N 1.043 121.280 120.300 -0.105 0.000 2.097 84 Y HA -0.220 4.328 4.550 -0.003 0.000 0.282 84 Y C 2.338 178.185 175.900 -0.088 0.000 1.152 84 Y CA 2.194 60.227 58.100 -0.111 0.000 1.136 84 Y CB -0.243 38.065 38.460 -0.253 0.000 0.975 84 Y HN 0.364 nan 8.280 nan 0.000 0.498 85 E N -0.124 119.958 120.200 -0.197 0.000 2.110 85 E HA -0.207 4.141 4.350 -0.003 0.000 0.193 85 E C 2.223 178.704 176.600 -0.199 0.000 0.988 85 E CA 1.296 57.545 56.400 -0.251 0.000 0.804 85 E CB -0.685 28.948 29.700 -0.112 0.000 0.745 85 E HN 0.467 nan 8.360 nan 0.000 0.458 86 L N 0.426 121.576 121.223 -0.123 0.000 2.093 86 L HA -0.070 4.268 4.340 -0.003 0.000 0.208 86 L C 2.306 179.115 176.870 -0.102 0.000 1.085 86 L CA 1.373 56.157 54.840 -0.093 0.000 0.755 86 L CB -0.403 41.623 42.059 -0.055 0.000 0.904 86 L HN 0.064 nan 8.230 nan 0.000 0.435 87 M N -0.868 118.666 119.600 -0.111 0.000 2.080 87 M HA -0.262 4.216 4.480 -0.003 0.000 0.260 87 M C 2.181 178.402 176.300 -0.132 0.000 1.068 87 M CA 1.914 57.158 55.300 -0.092 0.000 1.109 87 M CB -0.285 32.283 32.600 -0.053 0.000 1.342 87 M HN 0.115 nan 8.290 nan 0.000 0.405 88 K N -0.634 119.620 120.400 -0.245 0.000 2.057 88 K HA -0.185 4.133 4.320 -0.003 0.000 0.207 88 K C 2.101 178.624 176.600 -0.128 0.000 1.049 88 K CA 1.272 57.425 56.287 -0.223 0.000 0.931 88 K CB -0.266 32.029 32.500 -0.341 0.000 0.714 88 K HN 0.280 nan 8.250 nan 0.000 0.440 89 R N 1.100 121.526 120.500 -0.123 0.000 2.066 89 R HA -0.093 4.245 4.340 -0.003 0.000 0.232 89 R C 1.843 178.112 176.300 -0.052 0.000 1.131 89 R CA 1.541 57.593 56.100 -0.080 0.000 0.955 89 R CB -0.018 30.233 30.300 -0.082 0.000 0.851 89 R HN 0.152 nan 8.270 nan 0.000 0.432 90 N N -0.007 118.662 118.700 -0.052 0.000 2.244 90 N HA -0.114 4.624 4.740 -0.003 0.000 0.183 90 N C 1.732 177.255 175.510 0.022 0.000 1.016 90 N CA 1.005 54.037 53.050 -0.031 0.000 0.866 90 N CB -0.138 38.322 38.487 -0.044 0.000 0.980 90 N HN 0.066 nan 8.380 nan 0.000 0.430 91 V N 1.368 121.303 119.914 0.036 0.000 2.270 91 V HA -0.161 3.957 4.120 -0.003 0.000 0.245 91 V C 2.087 178.293 176.094 0.187 0.000 1.043 91 V CA 1.223 63.602 62.300 0.133 0.000 1.014 91 V CB -0.328 31.517 31.823 0.036 0.000 0.645 91 V HN 0.233 nan 8.190 nan 0.000 0.447 92 M N -0.707 118.938 119.600 0.076 0.000 2.632 92 M HA -0.010 4.468 4.480 -0.003 0.000 0.256 92 M C 1.815 178.141 176.300 0.043 0.000 1.080 92 M CA 1.058 56.398 55.300 0.068 0.000 1.084 92 M CB -1.292 31.316 32.600 0.012 0.000 1.439 92 M HN 0.315 nan 8.290 nan 0.000 0.509 93 L N 0.269 121.506 121.223 0.023 0.000 2.341 93 L HA 0.066 4.404 4.340 -0.003 0.000 0.214 93 L C 1.513 178.354 176.870 -0.048 0.000 1.115 93 L CA 1.362 56.191 54.840 -0.018 0.000 0.820 93 L CB -0.266 41.773 42.059 -0.034 0.000 0.944 93 L HN 0.272 nan 8.230 nan 0.000 0.452 94 N N -1.934 116.740 118.700 -0.043 0.000 2.227 94 N HA 0.140 4.878 4.740 -0.003 0.000 0.196 94 N C -0.606 174.589 175.510 -0.524 0.000 1.142 94 N CA 0.202 53.102 53.050 -0.250 0.000 0.887 94 N CB 0.947 39.276 38.487 -0.264 0.000 1.022 94 N HN 0.144 nan 8.380 nan 0.000 0.500 95 F N 0.774 120.713 119.950 -0.018 0.000 2.588 95 F HA 0.375 4.900 4.527 -0.003 0.000 0.314 95 F C 0.312 176.102 175.800 -0.017 0.000 1.069 95 F CA -1.020 56.972 58.000 -0.013 0.000 0.931 95 F CB 1.649 40.643 39.000 -0.010 0.000 1.260 95 F HN -0.293 nan 8.300 nan 0.000 0.465 96 D N 0.224 120.725 120.400 0.168 0.000 2.437 96 D HA 0.642 5.281 4.640 -0.003 0.000 0.259 96 D C 0.336 176.689 176.300 0.088 0.000 1.118 96 D CA 0.379 54.432 54.000 0.088 0.000 1.017 96 D CB 1.650 42.481 40.800 0.051 0.000 1.120 96 D HN 0.827 nan 8.370 nan 0.000 0.541 97 G N 0.114 108.943 108.800 0.048 0.000 2.592 97 G HA2 -0.056 3.902 3.960 -0.003 0.000 0.684 97 G HA3 -0.056 3.902 3.960 -0.003 0.000 0.684 97 G C -0.933 173.977 174.900 0.017 0.000 1.291 97 G CA -0.699 44.420 45.100 0.031 0.000 0.891 97 G HN 0.487 nan 8.290 nan 0.000 0.544 98 E N -1.090 119.112 120.200 0.005 0.000 2.166 98 E HA 0.643 4.991 4.350 -0.003 0.000 0.275 98 E C -0.457 176.135 176.600 -0.014 0.000 0.941 98 E CA -0.784 55.614 56.400 -0.004 0.000 0.784 98 E CB 1.456 31.153 29.700 -0.005 0.000 1.115 98 E HN 0.763 nan 8.360 nan 0.000 0.399 99 L N 5.008 126.219 121.223 -0.021 0.000 2.282 99 L HA 0.349 4.687 4.340 -0.003 0.000 0.287 99 L C -0.225 176.629 176.870 -0.028 0.000 1.075 99 L CA 0.023 54.842 54.840 -0.034 0.000 0.839 99 L CB 0.313 42.345 42.059 -0.046 0.000 1.219 99 L HN 0.494 nan 8.230 nan 0.000 0.434 100 R N 4.168 124.652 120.500 -0.026 0.000 2.370 100 R HA 0.175 4.513 4.340 -0.003 0.000 0.309 100 R C -0.408 175.887 176.300 -0.007 0.000 1.059 100 R CA 0.017 56.107 56.100 -0.016 0.000 0.981 100 R CB 0.439 30.729 30.300 -0.017 0.000 0.972 100 R HN 0.721 nan 8.270 nan 0.000 0.437 101 E N 2.334 122.540 120.200 0.010 0.000 2.238 101 E HA 0.299 4.647 4.350 -0.003 0.000 0.267 101 E C -1.690 174.935 176.600 0.041 0.000 0.887 101 E CA -0.734 55.690 56.400 0.039 0.000 0.769 101 E CB 1.505 31.241 29.700 0.059 0.000 1.187 101 E HN 0.680 nan 8.360 nan 0.000 0.416 102 S N 3.406 119.135 115.700 0.049 0.000 2.614 102 S HA 0.292 4.760 4.470 -0.003 0.000 0.259 102 S C -0.952 173.668 174.600 0.034 0.000 1.118 102 S CA -1.072 57.149 58.200 0.035 0.000 1.065 102 S CB 0.942 64.152 63.200 0.017 0.000 1.121 102 S HN 0.669 nan 8.310 nan 0.000 0.458 103 K N 1.820 122.241 120.400 0.035 0.000 3.974 103 K HA -0.158 4.160 4.320 -0.003 0.000 0.280 103 K C 0.974 177.566 176.600 -0.013 0.000 0.949 103 K CA 0.601 56.897 56.287 0.014 0.000 0.817 103 K CB -1.837 30.662 32.500 -0.002 0.000 1.535 103 K HN 2.032 nan 8.250 nan 0.000 0.444 104 G N 0.489 109.284 108.800 -0.007 0.000 2.179 104 G HA2 -0.362 3.596 3.960 -0.003 0.000 0.257 104 G HA3 -0.362 3.596 3.960 -0.003 0.000 0.257 104 G C -0.122 174.672 174.900 -0.176 0.000 1.010 104 G CA 0.853 45.832 45.100 -0.203 0.000 0.736 104 G HN 0.602 nan 8.290 nan 0.000 0.513 105 R N -0.521 120.014 120.500 0.057 0.000 2.515 105 R HA 0.724 5.063 4.340 -0.003 0.000 0.291 105 R C -0.499 175.875 176.300 0.124 0.000 1.046 105 R CA 0.289 56.443 56.100 0.090 0.000 0.914 105 R CB 1.119 31.429 30.300 0.017 0.000 1.191 105 R HN 1.081 nan 8.270 nan 0.000 0.435 106 A N 5.458 128.357 122.820 0.130 0.000 2.355 106 A HA 0.801 5.119 4.320 -0.003 0.000 0.317 106 A C -1.039 176.511 177.584 -0.057 0.000 1.094 106 A CA -0.762 51.298 52.037 0.038 0.000 0.764 106 A CB 0.861 19.875 19.000 0.023 0.000 1.230 106 A HN 0.681 nan 8.150 nan 0.000 0.448 107 I N 1.854 122.377 120.570 -0.079 0.000 2.582 107 I HA 0.426 4.594 4.170 -0.003 0.000 0.292 107 I C -1.287 174.768 176.117 -0.104 0.000 1.066 107 I CA -0.777 60.446 61.300 -0.128 0.000 1.053 107 I CB 2.216 40.131 38.000 -0.140 0.000 1.241 107 I HN 0.547 nan 8.210 nan 0.000 0.421 108 L N 6.329 127.474 121.223 -0.130 0.000 2.349 108 L HA 0.451 4.789 4.340 -0.003 0.000 0.278 108 L C -0.739 176.067 176.870 -0.107 0.000 0.996 108 L CA -0.250 54.524 54.840 -0.110 0.000 0.825 108 L CB 1.112 43.088 42.059 -0.139 0.000 1.243 108 L HN 0.432 nan 8.230 nan 0.000 0.412 109 K N 4.783 125.144 120.400 -0.065 0.000 2.403 109 K HA 0.480 4.799 4.320 -0.003 0.000 0.235 109 K C 0.197 176.782 176.600 -0.024 0.000 1.142 109 K CA -0.223 56.037 56.287 -0.045 0.000 1.114 109 K CB 0.869 33.353 32.500 -0.026 0.000 1.777 109 K HN 0.859 nan 8.250 nan 0.000 0.424 110 G N 0.635 109.417 108.800 -0.031 0.000 2.940 110 G HA2 -0.007 3.951 3.960 -0.003 0.000 0.164 110 G HA3 -0.007 3.951 3.960 -0.003 0.000 0.164 110 G C 0.629 175.541 174.900 0.021 0.000 1.326 110 G CA -0.262 44.843 45.100 0.008 0.000 1.020 110 G HN 0.473 nan 8.290 nan 0.000 0.586 111 E N -0.499 119.734 120.200 0.055 0.000 2.118 111 E HA -0.084 4.264 4.350 -0.003 0.000 0.195 111 E C 0.227 176.856 176.600 0.050 0.000 0.992 111 E CA 0.999 57.435 56.400 0.061 0.000 0.804 111 E CB 0.024 29.777 29.700 0.090 0.000 0.741 111 E HN 0.112 nan 8.360 nan 0.000 0.458 112 K N 0.265 120.685 120.400 0.033 0.000 2.221 112 K HA 0.288 4.606 4.320 -0.003 0.000 0.258 112 K C -1.352 175.198 176.600 -0.084 0.000 0.944 112 K CA -0.377 55.906 56.287 -0.007 0.000 0.823 112 K CB 2.192 34.685 32.500 -0.011 0.000 1.113 112 K HN -0.149 nan 8.250 nan 0.000 0.431 113 T N 3.681 118.207 114.554 -0.046 0.000 2.743 113 T HA 0.474 4.822 4.350 -0.003 0.000 0.293 113 T C -0.013 174.611 174.700 -0.127 0.000 0.945 113 T CA -0.362 61.692 62.100 -0.077 0.000 1.030 113 T CB 0.045 68.902 68.868 -0.018 0.000 0.912 113 T HN 0.308 nan 8.240 nan 0.000 0.483 114 I N 3.552 123.994 120.570 -0.213 0.000 2.406 114 I HA 0.428 4.596 4.170 -0.003 0.000 0.290 114 I C -0.558 175.393 176.117 -0.276 0.000 0.999 114 I CA -0.997 60.159 61.300 -0.239 0.000 1.124 114 I CB 1.859 39.662 38.000 -0.328 0.000 1.289 114 I HN 0.255 nan 8.210 nan 0.000 0.441 115 V N 7.441 127.130 119.914 -0.374 0.000 2.378 115 V HA 0.459 4.577 4.120 -0.003 0.000 0.288 115 V C -0.022 175.924 176.094 -0.248 0.000 1.016 115 V CA -0.462 61.528 62.300 -0.517 0.000 0.840 115 V CB 1.616 32.633 31.823 -1.343 0.000 0.994 115 V HN 0.474 nan 8.190 nan 0.000 0.431 116 I N 4.424 124.933 120.570 -0.101 0.000 2.339 116 I HA 0.464 4.633 4.170 -0.003 0.000 0.290 116 I C -0.234 176.022 176.117 0.233 0.000 0.994 116 I CA -0.255 61.096 61.300 0.085 0.000 1.191 116 I CB 1.526 39.561 38.000 0.059 0.000 1.343 116 I HN 0.574 nan 8.210 nan 0.000 0.458 117 N N 3.932 122.781 118.700 0.248 0.000 2.269 117 N HA 0.282 5.020 4.740 -0.003 0.000 0.304 117 N C -1.101 174.457 175.510 0.081 0.000 1.072 117 N CA -0.614 52.532 53.050 0.160 0.000 0.802 117 N CB 1.559 40.159 38.487 0.188 0.000 1.348 117 N HN 0.577 nan 8.380 nan 0.000 0.484 118 H N 2.570 121.411 119.070 -0.382 0.000 2.673 118 H HA 0.396 4.950 4.556 -0.003 0.000 0.293 118 H C -1.462 173.740 175.328 -0.211 0.000 1.065 118 H CA -0.413 55.361 56.048 -0.456 0.000 1.236 118 H CB 0.479 29.643 29.762 -0.998 0.000 1.389 118 H HN 0.576 nan 8.280 nan 0.000 0.481 119 D N 2.676 123.029 120.400 -0.079 0.000 2.808 119 D HA 0.001 4.639 4.640 -0.003 0.000 0.294 119 D C -1.473 174.808 176.300 -0.031 0.000 1.278 119 D CA -0.623 53.297 54.000 -0.132 0.000 0.756 119 D CB 1.449 42.198 40.800 -0.085 0.000 1.271 119 D HN 0.517 nan 8.370 nan 0.000 0.425 120 D N 0.172 120.558 120.400 -0.023 0.000 2.390 120 D HA 0.408 5.046 4.640 -0.003 0.000 0.249 120 D C 0.923 177.248 176.300 0.042 0.000 1.144 120 D CA 0.356 54.379 54.000 0.038 0.000 0.880 120 D CB 1.581 42.411 40.800 0.050 0.000 1.182 120 D HN 0.422 nan 8.370 nan 0.000 0.451 121 A N 4.967 127.803 122.820 0.027 0.000 1.940 121 A HA -0.244 4.074 4.320 -0.003 0.000 0.219 121 A C 1.921 179.539 177.584 0.056 0.000 1.176 121 A CA 1.202 53.209 52.037 -0.050 0.000 0.631 121 A CB -0.344 18.448 19.000 -0.347 0.000 0.814 121 A HN 0.684 nan 8.150 nan 0.000 0.446 122 N N -0.720 118.091 118.700 0.186 0.000 2.223 122 N HA -0.137 4.601 4.740 -0.003 0.000 0.185 122 N C 1.882 177.439 175.510 0.079 0.000 1.016 122 N CA 1.213 54.360 53.050 0.162 0.000 0.863 122 N CB -0.370 38.216 38.487 0.165 0.000 0.983 122 N HN 0.615 nan 8.380 nan 0.000 0.429 123 R N 0.504 121.038 120.500 0.057 0.000 2.073 123 R HA -0.046 4.292 4.340 -0.003 0.000 0.229 123 R C 2.112 178.425 176.300 0.022 0.000 1.120 123 R CA 0.672 56.788 56.100 0.026 0.000 0.967 123 R CB -0.302 30.002 30.300 0.008 0.000 0.862 123 R HN 0.084 nan 8.270 nan 0.000 0.436 124 L N 1.082 122.323 121.223 0.029 0.000 2.017 124 L HA -0.134 4.204 4.340 -0.003 0.000 0.208 124 L C 2.137 179.020 176.870 0.021 0.000 1.073 124 L CA 1.834 56.697 54.840 0.038 0.000 0.745 124 L CB -0.402 41.699 42.059 0.069 0.000 0.894 124 L HN 0.225 nan 8.230 nan 0.000 0.432 125 M N -1.056 118.561 119.600 0.029 0.000 2.213 125 M HA -0.153 4.325 4.480 -0.003 0.000 0.263 125 M C 2.203 178.528 176.300 0.043 0.000 1.062 125 M CA 1.572 56.900 55.300 0.048 0.000 1.105 125 M CB -0.545 32.074 32.600 0.032 0.000 1.385 125 M HN 0.468 nan 8.290 nan 0.000 0.417 126 A N 0.362 123.202 122.820 0.034 0.000 1.969 126 A HA -0.138 4.180 4.320 -0.003 0.000 0.218 126 A C 1.892 179.477 177.584 0.002 0.000 1.169 126 A CA 1.400 53.453 52.037 0.027 0.000 0.635 126 A CB -0.498 18.512 19.000 0.017 0.000 0.810 126 A HN 0.533 nan 8.150 nan 0.000 0.445 127 E N -0.368 119.820 120.200 -0.019 0.000 2.107 127 E HA -0.064 4.284 4.350 -0.003 0.000 0.191 127 E C 0.424 176.958 176.600 -0.109 0.000 0.982 127 E CA 0.396 56.764 56.400 -0.052 0.000 0.809 127 E CB -0.021 29.652 29.700 -0.044 0.000 0.756 127 E HN 0.250 nan 8.360 nan 0.000 0.459 128 R N 1.864 122.272 120.500 -0.152 0.000 3.956 128 R HA 0.138 4.476 4.340 -0.003 0.000 0.237 128 R C -0.628 175.606 176.300 -0.111 0.000 1.552 128 R CA -0.202 55.709 56.100 -0.315 0.000 1.529 128 R CB -0.661 29.297 30.300 -0.569 0.000 1.376 128 R HN 0.184 nan 8.270 nan 0.000 0.733 129 H N 3.138 122.124 119.070 -0.139 0.000 2.929 129 H HA 0.051 4.604 4.556 -0.004 0.000 0.317 129 H C 0.215 175.497 175.328 -0.076 0.000 1.031 129 H CA 0.252 56.246 56.048 -0.090 0.000 1.466 129 H CB 0.461 30.177 29.762 -0.076 0.000 1.482 129 H HN 0.143 nan 8.280 nan 0.000 0.561 130 R N 3.431 123.646 120.500 -0.476 0.000 3.188 130 R HA -0.282 4.056 4.340 -0.003 0.000 0.247 130 R C -0.627 175.543 176.300 -0.216 0.000 0.918 130 R CA 1.135 57.013 56.100 -0.370 0.000 0.629 130 R CB -2.572 27.469 30.300 -0.431 0.000 1.087 130 R HN 0.857 nan 8.270 nan 0.000 0.462 131 Y N -1.036 119.016 120.300 -0.414 0.000 2.664 131 Y HA 0.281 4.829 4.550 -0.004 0.000 0.278 131 Y C 0.553 176.012 175.900 -0.736 0.000 1.130 131 Y CA 0.044 57.777 58.100 -0.612 0.000 1.260 131 Y CB 0.573 38.524 38.460 -0.848 0.000 1.369 131 Y HN 0.066 nan 8.280 nan 0.000 0.499 132 F N 0.973 120.745 119.950 -0.297 0.000 2.396 132 F HA 0.221 4.746 4.527 -0.004 0.000 0.343 132 F C 1.274 176.895 175.800 -0.297 0.000 1.104 132 F CA -0.376 57.417 58.000 -0.344 0.000 1.161 132 F CB 0.777 39.662 39.000 -0.193 0.000 1.146 132 F HN 0.101 nan 8.300 nan 0.000 0.522 133 H N 2.002 121.133 119.070 0.102 0.000 2.470 133 H HA 0.037 4.591 4.556 -0.004 0.000 0.289 133 H C -0.380 175.070 175.328 0.204 0.000 1.033 133 H CA 0.938 57.040 56.048 0.089 0.000 1.331 133 H CB 0.315 30.108 29.762 0.053 0.000 1.414 133 H HN 0.434 nan 8.280 nan 0.000 0.545 134 F N 0.552 120.592 119.950 0.150 0.000 2.604 134 F HA 0.460 4.984 4.527 -0.004 0.000 0.316 134 F C -1.822 173.981 175.800 0.006 0.000 1.136 134 F CA -1.127 56.910 58.000 0.062 0.000 0.989 134 F CB 1.240 40.240 39.000 -0.000 0.000 1.258 134 F HN -0.253 nan 8.300 nan 0.000 0.451 135 I N 4.964 124.975 120.570 -0.932 0.000 2.465 135 I HA 0.312 4.480 4.170 -0.003 0.000 0.291 135 I C -1.384 174.075 176.117 -1.097 0.000 1.014 135 I CA -0.724 60.057 61.300 -0.864 0.000 1.093 135 I CB 1.953 39.679 38.000 -0.456 0.000 1.267 135 I HN 0.453 nan 8.210 nan 0.000 0.431 136 D N 7.552 127.509 120.400 -0.738 0.000 2.381 136 D HA 0.393 5.032 4.640 -0.003 0.000 0.235 136 D C -0.959 175.215 176.300 -0.209 0.000 1.068 136 D CA -0.286 53.507 54.000 -0.346 0.000 0.832 136 D CB 1.369 42.242 40.800 0.121 0.000 1.101 136 D HN 0.347 nan 8.370 nan 0.000 0.515 137 L N 3.701 124.812 121.223 -0.187 0.000 2.272 137 L HA 0.317 4.655 4.340 -0.003 0.000 0.284 137 L C -0.122 176.677 176.870 -0.118 0.000 1.045 137 L CA -0.550 54.192 54.840 -0.164 0.000 0.842 137 L CB 1.045 43.031 42.059 -0.121 0.000 1.224 137 L HN 0.280 nan 8.230 nan 0.000 0.430 138 D N 5.330 125.660 120.400 -0.117 0.000 2.456 138 D HA 0.304 4.942 4.640 -0.003 0.000 0.287 138 D C -2.252 173.996 176.300 -0.085 0.000 1.186 138 D CA -1.340 52.604 54.000 -0.093 0.000 0.916 138 D CB 1.187 41.941 40.800 -0.076 0.000 1.029 138 D HN 0.180 nan 8.370 nan 0.000 0.498 139 P HA 0.270 nan 4.420 nan 0.000 0.281 139 P C -0.723 176.579 177.300 0.003 0.000 1.281 139 P CA -0.772 62.333 63.100 0.008 0.000 0.811 139 P CB 0.904 32.685 31.700 0.135 0.000 1.154 140 F N 0.382 120.264 119.950 -0.113 0.000 2.406 140 F HA 0.472 4.997 4.527 -0.003 0.000 0.358 140 F C 0.889 176.655 175.800 -0.056 0.000 1.161 140 F CA 1.239 59.137 58.000 -0.170 0.000 1.185 140 F CB -0.506 38.330 39.000 -0.273 0.000 1.421 140 F HN 0.764 nan 8.300 nan 0.000 0.576 141 G N 2.334 110.983 108.800 -0.252 0.000 2.659 141 G HA2 -0.159 3.800 3.960 -0.003 0.000 0.214 141 G HA3 -0.159 3.800 3.960 -0.003 0.000 0.214 141 G C -0.593 174.309 174.900 0.004 0.000 1.191 141 G CA -0.301 44.726 45.100 -0.121 0.000 1.141 141 G HN 0.748 nan 8.290 nan 0.000 0.581 142 S N 2.324 118.047 115.700 0.040 0.000 2.562 142 S HA 0.667 5.135 4.470 -0.003 0.000 0.275 142 S C -1.020 173.612 174.600 0.054 0.000 1.281 142 S CA -0.339 57.893 58.200 0.054 0.000 1.045 142 S CB 1.753 64.931 63.200 -0.036 0.000 0.962 142 S HN 0.579 nan 8.310 nan 0.000 0.503 143 P HA 0.152 nan 4.420 nan 0.000 0.267 143 P C 1.166 178.466 177.300 -0.001 0.000 1.289 143 P CA -0.066 63.106 63.100 0.120 0.000 0.866 143 P CB 0.188 31.937 31.700 0.082 0.000 1.309 144 M N 1.227 120.734 119.600 -0.154 0.000 2.202 144 M HA -0.153 4.325 4.480 -0.003 0.000 0.262 144 M C 1.915 178.037 176.300 -0.295 0.000 1.063 144 M CA 1.621 56.751 55.300 -0.284 0.000 1.097 144 M CB -1.475 30.880 32.600 -0.408 0.000 1.382 144 M HN 0.231 nan 8.290 nan 0.000 0.413 145 E N -0.797 119.160 120.200 -0.406 0.000 2.478 145 E HA -0.128 4.220 4.350 -0.003 0.000 0.198 145 E C 1.015 177.241 176.600 -0.624 0.000 1.046 145 E CA 0.837 56.906 56.400 -0.552 0.000 0.870 145 E CB -0.209 29.042 29.700 -0.749 0.000 0.818 145 E HN 0.431 nan 8.360 nan 0.000 0.527 146 F N -0.153 119.755 119.950 -0.071 0.000 2.727 146 F HA 0.193 4.718 4.527 -0.003 0.000 0.302 146 F C 1.599 177.358 175.800 -0.068 0.000 1.107 146 F CA -0.528 57.436 58.000 -0.059 0.000 1.277 146 F CB 0.004 38.964 39.000 -0.066 0.000 1.079 146 F HN -0.011 nan 8.300 nan 0.000 0.594 147 L N 1.047 122.284 121.223 0.024 0.000 1.990 147 L HA -0.245 4.093 4.340 -0.003 0.000 0.213 147 L C 2.022 178.910 176.870 0.030 0.000 1.072 147 L CA 2.198 57.011 54.840 -0.045 0.000 0.755 147 L CB -0.906 41.005 42.059 -0.247 0.000 0.889 147 L HN 0.135 nan 8.230 nan 0.000 0.432 148 D N -1.829 118.629 120.400 0.095 0.000 2.123 148 D HA -0.192 4.446 4.640 -0.003 0.000 0.196 148 D C 1.896 178.304 176.300 0.181 0.000 0.992 148 D CA 1.781 55.947 54.000 0.277 0.000 0.833 148 D CB 0.004 41.025 40.800 0.367 0.000 0.954 148 D HN 0.440 nan 8.370 nan 0.000 0.455 149 T N -0.610 114.016 114.554 0.120 0.000 2.904 149 T HA 0.003 4.352 4.350 -0.003 0.000 0.267 149 T C 1.916 176.638 174.700 0.038 0.000 1.059 149 T CA 1.063 63.212 62.100 0.081 0.000 1.137 149 T CB -0.334 68.591 68.868 0.094 0.000 0.879 149 T HN 0.244 nan 8.240 nan 0.000 0.467 150 A N 1.333 124.176 122.820 0.037 0.000 1.969 150 A HA 0.091 4.409 4.320 -0.003 0.000 0.218 150 A C 2.139 179.703 177.584 -0.033 0.000 1.169 150 A CA 0.982 53.012 52.037 -0.012 0.000 0.635 150 A CB -0.767 18.214 19.000 -0.031 0.000 0.810 150 A HN 0.481 nan 8.150 nan 0.000 0.445 151 L N -1.578 119.636 121.223 -0.016 0.000 2.551 151 L HA -0.025 4.314 4.340 -0.003 0.000 0.228 151 L C 2.572 179.289 176.870 -0.255 0.000 1.153 151 L CA 0.689 55.500 54.840 -0.049 0.000 0.851 151 L CB -0.181 41.947 42.059 0.115 0.000 0.959 151 L HN 0.341 nan 8.230 nan 0.000 0.451 152 R N -2.124 118.223 120.500 -0.254 0.000 2.279 152 R HA 0.065 4.404 4.340 -0.003 0.000 0.195 152 R C 2.334 178.509 176.300 -0.210 0.000 0.905 152 R CA 0.412 56.320 56.100 -0.320 0.000 1.044 152 R CB 0.357 30.547 30.300 -0.183 0.000 1.056 152 R HN 0.051 nan 8.270 nan 0.000 0.535 153 S N 0.361 116.009 115.700 -0.086 0.000 2.446 153 S HA 0.196 4.664 4.470 -0.003 0.000 0.225 153 S C 0.733 175.334 174.600 0.000 0.000 1.016 153 S CA 0.231 58.426 58.200 -0.008 0.000 0.943 153 S CB 0.153 63.408 63.200 0.093 0.000 0.786 153 S HN 0.333 nan 8.310 nan 0.000 0.508 154 A N 2.037 124.835 122.820 -0.036 0.000 2.322 154 A HA 0.511 4.829 4.320 -0.003 0.000 0.269 154 A C 0.236 177.760 177.584 -0.100 0.000 1.094 154 A CA -0.535 51.489 52.037 -0.022 0.000 0.807 154 A CB 0.319 19.309 19.000 -0.015 0.000 1.047 154 A HN 0.329 nan 8.150 nan 0.000 0.487 155 K N 0.560 120.904 120.400 -0.093 0.000 2.336 155 K HA 0.065 4.383 4.320 -0.003 0.000 0.262 155 K C 1.044 177.610 176.600 -0.057 0.000 0.992 155 K CA -0.032 56.192 56.287 -0.105 0.000 0.927 155 K CB 0.340 32.797 32.500 -0.071 0.000 0.956 155 K HN 0.695 nan 8.250 nan 0.000 0.495 156 R N 1.146 121.614 120.500 -0.052 0.000 2.341 156 R HA -0.085 4.253 4.340 -0.003 0.000 0.213 156 R C 0.916 177.227 176.300 0.018 0.000 1.082 156 R CA 1.048 57.138 56.100 -0.017 0.000 1.017 156 R CB 0.070 30.365 30.300 -0.009 0.000 0.860 156 R HN 0.333 nan 8.270 nan 0.000 0.473 157 R N -0.064 120.452 120.500 0.028 0.000 2.629 157 R HA 0.158 4.496 4.340 -0.003 0.000 0.408 157 R C 0.426 176.770 176.300 0.074 0.000 1.057 157 R CA -0.253 55.877 56.100 0.050 0.000 1.119 157 R CB 1.515 31.844 30.300 0.048 0.000 1.403 157 R HN 0.076 nan 8.270 nan 0.000 0.576 158 G N 0.775 109.618 108.800 0.072 0.000 2.588 158 G HA2 0.422 4.380 3.960 -0.003 0.000 0.278 158 G HA3 0.422 4.380 3.960 -0.003 0.000 0.278 158 G C -0.174 174.805 174.900 0.132 0.000 1.307 158 G CA -0.431 44.736 45.100 0.113 0.000 1.016 158 G HN 0.035 nan 8.290 nan 0.000 0.503 159 I N -0.620 120.073 120.570 0.205 0.000 2.530 159 I HA 0.363 4.531 4.170 -0.003 0.000 0.297 159 I C -0.950 175.330 176.117 0.272 0.000 1.011 159 I CA -0.667 60.799 61.300 0.276 0.000 1.107 159 I CB 2.154 40.381 38.000 0.379 0.000 1.285 159 I HN 0.144 nan 8.210 nan 0.000 0.436 160 L N 4.625 125.971 121.223 0.206 0.000 2.356 160 L HA 0.717 5.055 4.340 -0.003 0.000 0.277 160 L C -0.050 176.894 176.870 0.123 0.000 0.996 160 L CA -0.048 54.826 54.840 0.056 0.000 0.822 160 L CB 1.715 43.771 42.059 -0.005 0.000 1.256 160 L HN 0.629 nan 8.230 nan 0.000 0.413 161 G N 4.515 113.330 108.800 0.024 0.000 2.384 161 G HA2 0.589 4.547 3.960 -0.003 0.000 0.316 161 G HA3 0.589 4.547 3.960 -0.003 0.000 0.316 161 G C -1.397 173.370 174.900 -0.222 0.000 1.160 161 G CA -0.314 44.747 45.100 -0.064 0.000 0.936 161 G HN 0.413 nan 8.290 nan 0.000 0.455 162 V N 2.020 121.760 119.914 -0.291 0.000 2.604 162 V HA 0.673 4.791 4.120 -0.003 0.000 0.305 162 V C 0.090 176.070 176.094 -0.190 0.000 1.043 162 V CA -0.613 61.573 62.300 -0.191 0.000 0.888 162 V CB 2.017 33.763 31.823 -0.129 0.000 0.995 162 V HN 0.723 nan 8.190 nan 0.000 0.429 163 T N 3.109 117.594 114.554 -0.116 0.000 2.887 163 T HA 0.813 5.161 4.350 -0.003 0.000 0.288 163 T C -0.466 174.239 174.700 0.008 0.000 1.021 163 T CA -0.432 61.625 62.100 -0.071 0.000 1.000 163 T CB 1.840 70.639 68.868 -0.114 0.000 1.034 163 T HN 1.017 nan 8.240 nan 0.000 0.467 164 A N 1.253 124.128 122.820 0.092 0.000 2.375 164 A HA 0.629 4.947 4.320 -0.003 0.000 0.295 164 A C 0.751 178.468 177.584 0.223 0.000 1.066 164 A CA -0.674 51.444 52.037 0.135 0.000 0.722 164 A CB 0.962 20.021 19.000 0.099 0.000 1.206 164 A HN 0.875 nan 8.150 nan 0.000 0.435 165 T N -1.856 112.765 114.554 0.111 0.000 3.054 165 T HA 0.202 4.550 4.350 -0.003 0.000 0.255 165 T C -0.268 174.492 174.700 0.100 0.000 1.035 165 T CA 0.428 62.584 62.100 0.094 0.000 0.941 165 T CB -0.239 68.559 68.868 -0.115 0.000 1.026 165 T HN 0.395 nan 8.240 nan 0.000 0.533 166 D N 1.485 121.958 120.400 0.122 0.000 2.524 166 D HA 0.497 5.135 4.640 -0.003 0.000 0.222 166 D C 1.417 177.819 176.300 0.170 0.000 1.142 166 D CA -0.106 53.962 54.000 0.113 0.000 0.973 166 D CB 0.417 41.277 40.800 0.099 0.000 1.025 166 D HN 0.356 nan 8.370 nan 0.000 0.519 167 G N 1.352 110.318 108.800 0.276 0.000 2.534 167 G HA2 -0.120 3.838 3.960 -0.003 0.000 0.217 167 G HA3 -0.120 3.838 3.960 -0.003 0.000 0.217 167 G C 1.592 176.581 174.900 0.149 0.000 1.128 167 G CA 0.604 45.940 45.100 0.393 0.000 0.784 167 G HN 0.497 nan 8.290 nan 0.000 0.542 168 A N 2.117 124.961 122.820 0.040 0.000 1.859 168 A HA -0.043 4.275 4.320 -0.003 0.000 0.217 168 A C 1.021 178.559 177.584 -0.078 0.000 1.198 168 A CA 2.052 54.008 52.037 -0.135 0.000 0.629 168 A CB -1.138 17.668 19.000 -0.323 0.000 0.830 168 A HN 0.404 nan 8.150 nan 0.000 0.446 169 P HA -0.061 nan 4.420 nan 0.000 0.218 169 P C 1.581 178.864 177.300 -0.028 0.000 1.152 169 P CA 0.872 64.023 63.100 0.087 0.000 0.826 169 P CB -0.163 31.654 31.700 0.194 0.000 0.790 170 L N -0.891 120.242 121.223 -0.151 0.000 2.141 170 L HA -0.080 4.258 4.340 -0.003 0.000 0.209 170 L C 2.510 179.241 176.870 -0.230 0.000 1.094 170 L CA 1.125 55.731 54.840 -0.390 0.000 0.763 170 L CB -0.741 40.786 42.059 -0.886 0.000 0.908 170 L HN 0.045 nan 8.230 nan 0.000 0.437 171 c N -0.110 118.454 118.600 -0.061 0.000 2.697 171 c HA 0.315 4.883 4.570 -0.003 0.000 0.267 171 c C 1.815 175.857 174.090 -0.081 0.000 1.278 171 c CA 0.520 56.834 56.329 -0.024 0.000 1.708 171 c CB -1.023 41.546 42.510 0.098 0.000 1.860 171 c HN 0.842 nan 8.230 nan 0.000 0.589 172 G N 0.106 108.864 108.800 -0.069 0.000 2.213 172 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.236 172 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.236 172 G C 1.098 175.987 174.900 -0.018 0.000 0.991 172 G CA 0.372 45.444 45.100 -0.047 0.000 0.629 172 G HN 0.619 nan 8.290 nan 0.000 0.517 173 A N -0.122 122.665 122.820 -0.055 0.000 1.902 173 A HA 0.121 4.439 4.320 -0.003 0.000 0.217 173 A C 1.201 178.812 177.584 0.045 0.000 1.181 173 A CA 1.842 53.833 52.037 -0.077 0.000 0.623 173 A CB -0.326 18.538 19.000 -0.227 0.000 0.818 173 A HN 0.627 nan 8.150 nan 0.000 0.443 174 H N -1.093 117.994 119.070 0.027 0.000 2.486 174 H HA 0.321 4.875 4.556 -0.003 0.000 0.239 174 H C -2.061 173.285 175.328 0.031 0.000 1.480 174 H CA -2.685 53.381 56.048 0.029 0.000 1.324 174 H CB 0.329 30.112 29.762 0.034 0.000 1.486 174 H HN 0.244 nan 8.280 nan 0.000 0.544 175 P HA -0.143 nan 4.420 nan 0.000 0.214 175 P C 1.791 179.137 177.300 0.077 0.000 1.163 175 P CA 1.271 64.425 63.100 0.091 0.000 0.883 175 P CB 0.580 32.325 31.700 0.075 0.000 0.788 176 R N -0.485 120.051 120.500 0.060 0.000 2.096 176 R HA -0.132 4.206 4.340 -0.003 0.000 0.240 176 R C 2.304 178.624 176.300 0.033 0.000 1.139 176 R CA 1.810 57.929 56.100 0.032 0.000 0.952 176 R CB -1.178 29.126 30.300 0.007 0.000 0.854 176 R HN 0.151 nan 8.270 nan 0.000 0.436 177 A N 0.257 123.106 122.820 0.048 0.000 1.933 177 A HA -0.209 4.109 4.320 -0.003 0.000 0.218 177 A C 2.400 180.031 177.584 0.079 0.000 1.175 177 A CA 1.509 53.576 52.037 0.049 0.000 0.628 177 A CB -0.940 18.107 19.000 0.079 0.000 0.814 177 A HN 0.568 nan 8.150 nan 0.000 0.444 178 C N -1.089 118.286 119.300 0.125 0.000 2.429 178 C HA -0.024 4.434 4.460 -0.003 0.000 0.277 178 C C 2.529 177.602 174.990 0.139 0.000 1.262 178 C CA 1.225 60.356 59.018 0.188 0.000 1.733 178 C CB -1.471 26.345 27.740 0.127 0.000 2.010 178 C HN 0.517 nan 8.230 nan 0.000 0.483 179 L N 0.952 122.221 121.223 0.076 0.000 2.056 179 L HA -0.042 4.296 4.340 -0.003 0.000 0.207 179 L C 2.823 179.706 176.870 0.022 0.000 1.078 179 L CA 1.745 56.614 54.840 0.049 0.000 0.749 179 L CB -0.740 41.338 42.059 0.031 0.000 0.901 179 L HN 0.316 nan 8.230 nan 0.000 0.433 180 R N -0.516 119.984 120.500 0.000 0.000 2.066 180 R HA -0.131 4.207 4.340 -0.003 0.000 0.232 180 R C 2.206 178.454 176.300 -0.088 0.000 1.131 180 R CA 1.356 57.436 56.100 -0.033 0.000 0.955 180 R CB -0.290 29.987 30.300 -0.038 0.000 0.851 180 R HN 0.370 nan 8.270 nan 0.000 0.432 181 K N -0.521 119.780 120.400 -0.164 0.000 2.044 181 K HA -0.069 4.249 4.320 -0.003 0.000 0.204 181 K C 1.479 177.732 176.600 -0.580 0.000 1.049 181 K CA 1.243 57.272 56.287 -0.430 0.000 0.945 181 K CB 0.071 32.176 32.500 -0.658 0.000 0.724 181 K HN 0.200 nan 8.250 nan 0.000 0.440 182 Y N 0.239 120.521 120.300 -0.030 0.000 2.467 182 Y HA 0.305 4.853 4.550 -0.004 0.000 0.250 182 Y C 0.112 176.015 175.900 0.004 0.000 1.155 182 Y CA -0.351 57.729 58.100 -0.033 0.000 1.249 182 Y CB 0.063 38.476 38.460 -0.078 0.000 1.146 182 Y HN -0.084 nan 8.280 nan 0.000 0.524 183 L N 0.074 121.357 121.223 0.101 0.000 3.660 183 L HA -0.276 4.062 4.340 -0.003 0.000 0.440 183 L C -0.105 176.805 176.870 0.067 0.000 1.262 183 L CA 0.603 55.489 54.840 0.077 0.000 0.837 183 L CB -1.848 40.264 42.059 0.087 0.000 1.689 183 L HN 0.281 nan 8.230 nan 0.000 0.890 184 A N -0.733 122.130 122.820 0.072 0.000 2.594 184 A HA 0.791 5.109 4.320 -0.003 0.000 0.295 184 A C -0.552 177.056 177.584 0.040 0.000 1.071 184 A CA -0.476 51.583 52.037 0.036 0.000 0.685 184 A CB 1.813 20.815 19.000 0.003 0.000 1.285 184 A HN -0.042 nan 8.150 nan 0.000 0.405 185 V N 3.969 123.905 119.914 0.036 0.000 2.385 185 V HA 0.389 4.507 4.120 -0.003 0.000 0.269 185 V C -1.903 174.255 176.094 0.105 0.000 1.043 185 V CA -1.051 61.281 62.300 0.053 0.000 0.906 185 V CB 0.937 32.760 31.823 0.000 0.000 0.995 185 V HN 0.793 nan 8.190 nan 0.000 0.467 186 P HA 0.283 nan 4.420 nan 0.000 0.277 186 P C -1.002 176.324 177.300 0.044 0.000 1.240 186 P CA -0.568 62.544 63.100 0.019 0.000 0.798 186 P CB 1.899 33.580 31.700 -0.031 0.000 0.979 187 L N 3.033 124.125 121.223 -0.219 0.000 2.305 187 L HA 0.440 4.778 4.340 -0.003 0.000 0.284 187 L C 0.337 176.934 176.870 -0.455 0.000 1.013 187 L CA -0.688 53.798 54.840 -0.592 0.000 0.819 187 L CB 0.919 42.385 42.059 -0.988 0.000 1.227 187 L HN 0.294 nan 8.230 nan 0.000 0.417 188 R N 2.982 123.263 120.500 -0.365 0.000 2.583 188 R HA 0.800 5.138 4.340 -0.003 0.000 0.268 188 R C 0.223 176.299 176.300 -0.372 0.000 1.101 188 R CA 0.076 56.013 56.100 -0.271 0.000 1.180 188 R CB 0.640 30.855 30.300 -0.142 0.000 1.128 188 R HN 1.001 nan 8.270 nan 0.000 0.568 189 G N 0.340 108.976 108.800 -0.274 0.000 2.466 189 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.316 189 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.316 189 G C 0.499 175.222 174.900 -0.296 0.000 1.270 189 G CA -0.028 44.912 45.100 -0.268 0.000 0.982 189 G HN 0.657 nan 8.290 nan 0.000 0.506 190 E N 0.086 120.148 120.200 -0.229 0.000 2.209 190 E HA -0.101 4.248 4.350 -0.003 0.000 0.196 190 E C 2.293 178.726 176.600 -0.278 0.000 0.993 190 E CA 1.732 58.031 56.400 -0.168 0.000 0.819 190 E CB -0.100 29.599 29.700 -0.003 0.000 0.745 190 E HN 0.613 nan 8.360 nan 0.000 0.477 191 L N 1.375 122.291 121.223 -0.512 0.000 2.592 191 L HA 0.093 4.431 4.340 -0.003 0.000 0.227 191 L C 2.738 179.305 176.870 -0.505 0.000 1.127 191 L CA 0.264 54.709 54.840 -0.658 0.000 0.884 191 L CB -0.306 41.244 42.059 -0.848 0.000 1.065 191 L HN 0.290 nan 8.230 nan 0.000 0.457 192 c N -1.421 116.913 118.600 -0.444 0.000 2.411 192 c HA -0.193 4.376 4.570 -0.003 0.000 0.279 192 c C 2.384 176.368 174.090 -0.177 0.000 1.288 192 c CA 0.847 56.980 56.329 -0.327 0.000 1.764 192 c CB -1.240 41.114 42.510 -0.261 0.000 1.974 192 c HN 0.562 nan 8.230 nan 0.000 0.498 193 H N 0.278 119.158 119.070 -0.316 0.000 2.387 193 H HA -0.115 4.439 4.556 -0.003 0.000 0.299 193 H C 2.413 177.550 175.328 -0.318 0.000 1.090 193 H CA 1.709 57.488 56.048 -0.448 0.000 1.332 193 H CB -0.012 29.307 29.762 -0.739 0.000 1.386 193 H HN 0.669 nan 8.280 nan 0.000 0.516 194 E N 0.659 120.532 120.200 -0.545 0.000 2.086 194 E HA -0.097 4.251 4.350 -0.003 0.000 0.190 194 E C 2.248 178.579 176.600 -0.449 0.000 0.975 194 E CA 0.611 56.392 56.400 -1.033 0.000 0.813 194 E CB 0.279 29.224 29.700 -1.258 0.000 0.768 194 E HN 0.143 nan 8.360 nan 0.000 0.457 195 V N 0.898 120.582 119.914 -0.383 0.000 2.332 195 V HA -0.222 3.896 4.120 -0.003 0.000 0.248 195 V C 2.410 178.355 176.094 -0.249 0.000 1.055 195 V CA 1.943 64.056 62.300 -0.311 0.000 1.038 195 V CB -0.999 30.612 31.823 -0.353 0.000 0.651 195 V HN 0.501 nan 8.190 nan 0.000 0.450 196 G N -0.478 108.193 108.800 -0.215 0.000 2.422 196 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.218 196 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.218 196 G C 1.685 176.346 174.900 -0.397 0.000 1.146 196 G CA 1.556 46.411 45.100 -0.408 0.000 0.769 196 G HN 0.481 nan 8.290 nan 0.000 0.547 197 T N 0.447 115.026 114.554 0.041 0.000 2.777 197 T HA -0.046 4.302 4.350 -0.003 0.000 0.266 197 T C 2.459 177.176 174.700 0.028 0.000 1.040 197 T CA 0.952 63.169 62.100 0.196 0.000 1.141 197 T CB -0.111 69.014 68.868 0.427 0.000 0.868 197 T HN 0.244 nan 8.240 nan 0.000 0.444 198 R N 0.198 120.686 120.500 -0.019 0.000 2.189 198 R HA 0.167 4.505 4.340 -0.003 0.000 0.218 198 R C 2.273 178.554 176.300 -0.032 0.000 1.074 198 R CA 0.712 56.828 56.100 0.026 0.000 0.991 198 R CB -0.303 29.996 30.300 -0.002 0.000 0.883 198 R HN 0.409 nan 8.270 nan 0.000 0.457 199 I N 0.490 120.969 120.570 -0.151 0.000 2.286 199 I HA -0.246 3.922 4.170 -0.003 0.000 0.245 199 I C 2.370 178.379 176.117 -0.180 0.000 1.104 199 I CA 0.898 62.087 61.300 -0.185 0.000 1.397 199 I CB -0.132 37.687 38.000 -0.302 0.000 1.072 199 I HN 0.205 nan 8.210 nan 0.000 0.417 200 L N 0.499 121.565 121.223 -0.262 0.000 1.994 200 L HA -0.217 4.121 4.340 -0.003 0.000 0.208 200 L C 2.612 179.417 176.870 -0.108 0.000 1.071 200 L CA 1.712 56.429 54.840 -0.206 0.000 0.745 200 L CB -0.172 41.758 42.059 -0.216 0.000 0.892 200 L HN 0.062 nan 8.230 nan 0.000 0.431 201 V N -0.009 119.838 119.914 -0.111 0.000 2.343 201 V HA -0.222 3.896 4.120 -0.003 0.000 0.247 201 V C 2.650 178.652 176.094 -0.153 0.000 1.051 201 V CA 1.838 64.019 62.300 -0.197 0.000 1.036 201 V CB -1.276 30.362 31.823 -0.309 0.000 0.654 201 V HN 0.643 nan 8.190 nan 0.000 0.451 202 G N -0.906 107.895 108.800 0.003 0.000 2.432 202 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.219 202 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.219 202 G C 1.731 176.682 174.900 0.084 0.000 1.135 202 G CA 1.085 46.248 45.100 0.104 0.000 0.767 202 G HN 0.384 nan 8.290 nan 0.000 0.550 203 V N 0.683 120.633 119.914 0.060 0.000 2.591 203 V HA 0.025 4.143 4.120 -0.003 0.000 0.249 203 V C 2.669 178.833 176.094 0.117 0.000 1.053 203 V CA 1.064 63.439 62.300 0.126 0.000 1.068 203 V CB -0.205 31.697 31.823 0.131 0.000 0.689 203 V HN 0.438 nan 8.190 nan 0.000 0.462 204 I N 0.397 120.978 120.570 0.018 0.000 2.252 204 I HA -0.164 4.004 4.170 -0.003 0.000 0.245 204 I C 2.696 178.855 176.117 0.070 0.000 1.102 204 I CA 1.451 62.753 61.300 0.004 0.000 1.385 204 I CB -0.658 37.299 38.000 -0.071 0.000 1.064 204 I HN 0.357 nan 8.210 nan 0.000 0.414 205 A N 0.920 123.759 122.820 0.032 0.000 1.902 205 A HA -0.196 4.122 4.320 -0.003 0.000 0.217 205 A C 2.404 180.094 177.584 0.176 0.000 1.181 205 A CA 1.471 53.557 52.037 0.082 0.000 0.623 205 A CB -0.537 18.525 19.000 0.104 0.000 0.818 205 A HN 0.305 nan 8.150 nan 0.000 0.443 206 R N -2.114 118.513 120.500 0.212 0.000 2.075 206 R HA -0.114 4.224 4.340 -0.003 0.000 0.232 206 R C 2.001 178.418 176.300 0.195 0.000 1.126 206 R CA 1.665 57.900 56.100 0.225 0.000 0.963 206 R CB -0.456 29.980 30.300 0.227 0.000 0.858 206 R HN 0.620 nan 8.270 nan 0.000 0.435 207 Y N 0.349 120.689 120.300 0.067 0.000 2.293 207 Y HA -0.114 4.435 4.550 -0.002 0.000 0.291 207 Y C 2.369 178.315 175.900 0.077 0.000 1.137 207 Y CA 1.090 59.224 58.100 0.058 0.000 1.202 207 Y CB -0.308 38.198 38.460 0.078 0.000 0.990 207 Y HN 0.123 nan 8.280 nan 0.000 0.537 208 A N -0.295 122.685 122.820 0.266 0.000 1.968 208 A HA -0.030 4.288 4.320 -0.003 0.000 0.217 208 A C 2.455 180.138 177.584 0.165 0.000 1.169 208 A CA 1.293 53.485 52.037 0.259 0.000 0.638 208 A CB -1.097 18.016 19.000 0.189 0.000 0.812 208 A HN 0.369 nan 8.150 nan 0.000 0.446 209 A N 1.501 124.377 122.820 0.093 0.000 1.917 209 A HA -0.266 4.052 4.320 -0.003 0.000 0.219 209 A C 2.073 179.629 177.584 -0.046 0.000 1.182 209 A CA 2.212 54.275 52.037 0.043 0.000 0.633 209 A CB -0.656 18.373 19.000 0.049 0.000 0.819 209 A HN 0.738 nan 8.150 nan 0.000 0.448 210 K N -1.811 118.476 120.400 -0.189 0.000 2.281 210 K HA -0.161 4.157 4.320 -0.003 0.000 0.203 210 K C 0.744 177.153 176.600 -0.318 0.000 1.046 210 K CA 1.583 57.684 56.287 -0.310 0.000 0.938 210 K CB -0.456 31.769 32.500 -0.459 0.000 0.737 210 K HN 0.522 nan 8.250 nan 0.000 0.458 211 Y N 1.805 122.128 120.300 0.039 0.000 2.495 211 Y HA 0.122 4.671 4.550 -0.002 0.000 0.293 211 Y C -0.506 175.416 175.900 0.038 0.000 1.186 211 Y CA -0.677 57.448 58.100 0.043 0.000 1.266 211 Y CB -0.255 38.237 38.460 0.053 0.000 1.101 211 Y HN 0.109 nan 8.280 nan 0.000 0.517 212 D N 0.689 121.154 120.400 0.109 0.000 2.699 212 D HA -0.191 4.448 4.640 -0.003 0.000 0.239 212 D C -0.829 175.535 176.300 0.107 0.000 1.136 212 D CA 0.777 54.828 54.000 0.086 0.000 0.668 212 D CB -1.252 39.592 40.800 0.074 0.000 1.060 212 D HN 0.331 nan 8.370 nan 0.000 0.429 213 L N -0.652 120.647 121.223 0.127 0.000 2.370 213 L HA 0.788 5.126 4.340 -0.003 0.000 0.266 213 L C 1.180 178.119 176.870 0.116 0.000 1.002 213 L CA -0.753 54.161 54.840 0.122 0.000 0.818 213 L CB 2.313 44.461 42.059 0.149 0.000 1.325 213 L HN 0.082 nan 8.230 nan 0.000 0.418 214 G N 1.249 110.112 108.800 0.106 0.000 2.932 214 G HA2 0.859 4.817 3.960 -0.003 0.000 0.283 214 G HA3 0.859 4.817 3.960 -0.003 0.000 0.283 214 G C -1.160 173.798 174.900 0.096 0.000 1.336 214 G CA -0.611 44.560 45.100 0.119 0.000 1.056 214 G HN 0.672 nan 8.290 nan 0.000 0.522 215 I N -2.916 117.711 120.570 0.095 0.000 2.894 215 I HA 0.691 4.859 4.170 -0.003 0.000 0.302 215 I C -2.053 174.103 176.117 0.064 0.000 1.188 215 I CA -1.064 60.250 61.300 0.024 0.000 1.014 215 I CB 3.007 40.935 38.000 -0.120 0.000 1.242 215 I HN 0.151 nan 8.210 nan 0.000 0.430 216 D N 3.764 124.194 120.400 0.049 0.000 2.593 216 D HA 0.417 5.055 4.640 -0.003 0.000 0.251 216 D C -0.609 175.722 176.300 0.051 0.000 1.140 216 D CA -0.177 53.888 54.000 0.109 0.000 0.855 216 D CB 2.887 43.755 40.800 0.112 0.000 1.267 216 D HN 0.370 nan 8.370 nan 0.000 0.532 217 V N 4.148 124.100 119.914 0.064 0.000 2.508 217 V HA 0.134 4.252 4.120 -0.003 0.000 0.281 217 V C 1.701 177.863 176.094 0.113 0.000 1.041 217 V CA 0.051 62.374 62.300 0.040 0.000 1.016 217 V CB 0.939 32.789 31.823 0.046 0.000 0.984 217 V HN 0.524 nan 8.190 nan 0.000 0.478 218 I N 4.274 124.918 120.570 0.123 0.000 2.429 218 I HA 0.153 4.321 4.170 -0.003 0.000 0.247 218 I C 0.236 176.430 176.117 0.128 0.000 1.099 218 I CA 1.132 62.497 61.300 0.108 0.000 1.422 218 I CB 0.310 38.365 38.000 0.093 0.000 1.112 218 I HN 0.468 nan 8.210 nan 0.000 0.430 219 L N 0.204 121.560 121.223 0.221 0.000 2.705 219 L HA 0.697 5.036 4.340 -0.003 0.000 0.260 219 L C -1.710 175.394 176.870 0.390 0.000 0.921 219 L CA -0.349 54.658 54.840 0.278 0.000 0.948 219 L CB 1.630 43.831 42.059 0.236 0.000 1.427 219 L HN -0.031 nan 8.230 nan 0.000 0.432 220 A N 4.271 127.290 122.820 0.333 0.000 2.381 220 A HA 0.857 5.175 4.320 -0.003 0.000 0.299 220 A C -1.720 176.085 177.584 0.369 0.000 1.049 220 A CA -0.219 51.980 52.037 0.270 0.000 0.715 220 A CB 0.931 20.050 19.000 0.198 0.000 1.222 220 A HN 1.275 nan 8.150 nan 0.000 0.428 221 Y N -0.049 120.386 120.300 0.225 0.000 2.689 221 Y HA 0.785 5.333 4.550 -0.003 0.000 0.333 221 Y C -1.362 174.713 175.900 0.292 0.000 1.190 221 Y CA -1.712 56.518 58.100 0.217 0.000 1.063 221 Y CB 0.965 39.295 38.460 -0.215 0.000 1.294 221 Y HN 0.746 nan 8.280 nan 0.000 0.466 222 Y N 1.980 122.510 120.300 0.385 0.000 2.429 222 Y HA 0.762 5.310 4.550 -0.003 0.000 0.342 222 Y C -1.329 174.488 175.900 -0.139 0.000 1.004 222 Y CA -1.234 56.805 58.100 -0.101 0.000 1.075 222 Y CB 1.890 40.302 38.460 -0.080 0.000 1.214 222 Y HN 0.797 nan 8.280 nan 0.000 0.455 223 K N 4.175 123.637 120.400 -1.563 0.000 2.587 223 K HA 0.259 4.577 4.320 -0.003 0.000 0.256 223 K C -1.416 174.202 176.600 -1.638 0.000 0.974 223 K CA -0.343 55.185 56.287 -1.266 0.000 0.855 223 K CB 0.949 33.085 32.500 -0.607 0.000 1.292 223 K HN 0.646 nan 8.250 nan 0.000 0.444 224 D N 4.464 124.212 120.400 -1.086 0.000 2.740 224 D HA -0.224 4.414 4.640 -0.003 0.000 0.231 224 D C -0.576 175.384 176.300 -0.567 0.000 1.194 224 D CA 1.859 55.456 54.000 -0.673 0.000 0.673 224 D CB -0.835 39.797 40.800 -0.280 0.000 0.995 224 D HN 0.787 nan 8.370 nan 0.000 0.411 225 H N -2.846 115.850 119.070 -0.625 0.000 2.992 225 H HA -0.252 4.302 4.556 -0.003 0.000 0.266 225 H C -0.311 174.903 175.328 -0.191 0.000 1.200 225 H CA 1.576 57.485 56.048 -0.230 0.000 1.135 225 H CB -2.552 27.199 29.762 -0.019 0.000 1.282 225 H HN 0.609 nan 8.280 nan 0.000 0.351 226 Y N -2.354 117.646 120.300 -0.501 0.000 2.534 226 Y HA 0.687 5.235 4.550 -0.004 0.000 0.345 226 Y C -1.230 174.366 175.900 -0.506 0.000 1.031 226 Y CA -2.071 55.861 58.100 -0.280 0.000 1.022 226 Y CB 0.775 39.137 38.460 -0.163 0.000 1.292 226 Y HN -0.155 nan 8.280 nan 0.000 0.459 227 F N 2.589 122.608 119.950 0.116 0.000 2.480 227 F HA 0.769 5.294 4.527 -0.003 0.000 0.329 227 F C 0.158 175.905 175.800 -0.089 0.000 1.091 227 F CA -0.900 57.103 58.000 0.006 0.000 0.972 227 F CB 1.693 40.706 39.000 0.022 0.000 1.150 227 F HN 0.378 nan 8.300 nan 0.000 0.467 228 R N 1.783 122.184 120.500 -0.165 0.000 2.575 228 R HA 0.828 5.166 4.340 -0.003 0.000 0.293 228 R C -1.561 174.547 176.300 -0.320 0.000 0.983 228 R CA -1.076 54.799 56.100 -0.375 0.000 0.887 228 R CB 1.845 31.692 30.300 -0.756 0.000 1.184 228 R HN 0.787 nan 8.270 nan 0.000 0.445 229 A N 4.409 127.035 122.820 -0.323 0.000 2.385 229 A HA 0.656 4.974 4.320 -0.003 0.000 0.290 229 A C -1.435 175.989 177.584 -0.267 0.000 1.094 229 A CA -0.566 51.359 52.037 -0.186 0.000 0.729 229 A CB 0.582 19.512 19.000 -0.117 0.000 1.194 229 A HN 0.530 nan 8.150 nan 0.000 0.442 230 F N 2.522 122.506 119.950 0.057 0.000 2.388 230 F HA 0.536 5.061 4.527 -0.004 0.000 0.358 230 F C 0.467 176.291 175.800 0.041 0.000 1.122 230 F CA -0.461 57.592 58.000 0.089 0.000 1.056 230 F CB 2.177 41.242 39.000 0.108 0.000 1.155 230 F HN 0.511 nan 8.300 nan 0.000 0.461 231 V N 0.630 120.653 119.914 0.183 0.000 2.914 231 V HA 0.726 4.844 4.120 -0.003 0.000 0.314 231 V C -0.981 175.177 176.094 0.107 0.000 1.084 231 V CA -1.211 61.139 62.300 0.082 0.000 0.963 231 V CB 1.947 33.751 31.823 -0.031 0.000 1.025 231 V HN 0.574 nan 8.190 nan 0.000 0.432 232 K N 3.432 123.877 120.400 0.075 0.000 2.265 232 K HA 0.642 4.961 4.320 -0.003 0.000 0.267 232 K C -0.915 175.722 176.600 0.062 0.000 0.994 232 K CA -0.534 55.801 56.287 0.079 0.000 0.860 232 K CB 1.018 33.561 32.500 0.072 0.000 1.099 232 K HN 0.865 nan 8.250 nan 0.000 0.448 233 L N 4.655 125.916 121.223 0.064 0.000 2.380 233 L HA 0.296 4.634 4.340 -0.003 0.000 0.273 233 L C 0.271 177.178 176.870 0.062 0.000 1.138 233 L CA -0.355 54.520 54.840 0.059 0.000 0.832 233 L CB 0.586 42.677 42.059 0.053 0.000 1.124 233 L HN 0.456 nan 8.230 nan 0.000 0.454 234 K N 2.071 122.512 120.400 0.069 0.000 2.206 234 K HA 0.283 4.601 4.320 -0.003 0.000 0.264 234 K C -0.938 175.703 176.600 0.067 0.000 0.967 234 K CA -0.761 55.567 56.287 0.069 0.000 0.844 234 K CB 1.823 34.372 32.500 0.081 0.000 1.099 234 K HN 0.357 nan 8.250 nan 0.000 0.441 235 D N 1.287 121.721 120.400 0.057 0.000 2.347 235 D HA 0.500 5.138 4.640 -0.003 0.000 0.235 235 D C -0.158 176.174 176.300 0.053 0.000 1.149 235 D CA 0.403 54.435 54.000 0.053 0.000 0.850 235 D CB 0.588 41.413 40.800 0.041 0.000 1.061 235 D HN 0.700 nan 8.370 nan 0.000 0.487 236 G N 1.863 110.698 108.800 0.059 0.000 2.306 236 G HA2 0.360 4.318 3.960 -0.003 0.000 0.340 236 G HA3 0.360 4.318 3.960 -0.003 0.000 0.340 236 G C 0.504 175.437 174.900 0.055 0.000 1.630 236 G CA -0.064 45.068 45.100 0.053 0.000 0.937 236 G HN 0.491 nan 8.290 nan 0.000 0.693 237 A N 1.346 124.193 122.820 0.045 0.000 1.883 237 A HA -0.073 4.245 4.320 -0.003 0.000 0.217 237 A C 2.409 180.016 177.584 0.038 0.000 1.186 237 A CA 2.333 54.393 52.037 0.037 0.000 0.624 237 A CB -0.321 18.694 19.000 0.025 0.000 0.822 237 A HN 0.817 nan 8.150 nan 0.000 0.444 238 R N -0.056 120.467 120.500 0.038 0.000 2.120 238 R HA -0.047 4.291 4.340 -0.003 0.000 0.234 238 R C 2.017 178.350 176.300 0.054 0.000 1.123 238 R CA 1.312 57.436 56.100 0.039 0.000 0.975 238 R CB -0.169 30.152 30.300 0.035 0.000 0.866 238 R HN 0.359 nan 8.270 nan 0.000 0.446 239 K N -0.056 120.381 120.400 0.061 0.000 2.057 239 K HA -0.019 4.299 4.320 -0.003 0.000 0.207 239 K C 2.166 178.824 176.600 0.096 0.000 1.049 239 K CA 1.641 57.976 56.287 0.079 0.000 0.931 239 K CB -0.656 31.891 32.500 0.077 0.000 0.714 239 K HN 0.379 nan 8.250 nan 0.000 0.440 240 G N 1.898 110.749 108.800 0.085 0.000 2.408 240 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.217 240 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.217 240 G C 1.129 176.082 174.900 0.089 0.000 1.150 240 G CA 0.629 45.785 45.100 0.093 0.000 0.776 240 G HN 0.215 nan 8.290 nan 0.000 0.542 241 D N 0.951 121.389 120.400 0.063 0.000 2.097 241 D HA -0.068 4.570 4.640 -0.003 0.000 0.197 241 D C 2.437 178.781 176.300 0.073 0.000 0.984 241 D CA 0.958 54.988 54.000 0.050 0.000 0.826 241 D CB -0.251 40.566 40.800 0.029 0.000 0.973 241 D HN 0.457 nan 8.370 nan 0.000 0.460 242 E N 0.081 120.329 120.200 0.080 0.000 2.153 242 E HA -0.098 4.250 4.350 -0.003 0.000 0.194 242 E C 1.951 178.625 176.600 0.125 0.000 0.988 242 E CA 0.989 57.441 56.400 0.086 0.000 0.811 242 E CB -0.044 29.705 29.700 0.082 0.000 0.746 242 E HN 0.188 nan 8.360 nan 0.000 0.466 243 T N 1.552 116.214 114.554 0.180 0.000 2.737 243 T HA -0.071 4.278 4.350 -0.003 0.000 0.265 243 T C 1.922 176.804 174.700 0.303 0.000 1.038 243 T CA 0.702 62.987 62.100 0.308 0.000 1.144 243 T CB -0.137 68.913 68.868 0.302 0.000 0.866 243 T HN 0.097 nan 8.240 nan 0.000 0.434 244 L N 0.796 122.157 121.223 0.229 0.000 2.191 244 L HA -0.053 4.285 4.340 -0.003 0.000 0.212 244 L C 2.468 179.456 176.870 0.197 0.000 1.103 244 L CA 1.204 56.194 54.840 0.250 0.000 0.769 244 L CB -0.561 41.630 42.059 0.220 0.000 0.908 244 L HN 0.353 nan 8.230 nan 0.000 0.438 245 E N 0.003 120.275 120.200 0.120 0.000 2.418 245 E HA -0.140 4.208 4.350 -0.003 0.000 0.197 245 E C 1.540 178.133 176.600 -0.011 0.000 1.026 245 E CA 0.484 56.925 56.400 0.069 0.000 0.862 245 E CB 0.173 29.901 29.700 0.047 0.000 0.799 245 E HN 0.404 nan 8.360 nan 0.000 0.518 246 K N 0.195 120.542 120.400 -0.088 0.000 2.374 246 K HA 0.145 4.463 4.320 -0.003 0.000 0.196 246 K C 0.452 176.835 176.600 -0.362 0.000 1.023 246 K CA -0.049 56.024 56.287 -0.356 0.000 1.103 246 K CB 0.469 32.500 32.500 -0.782 0.000 0.848 246 K HN 0.074 nan 8.250 nan 0.000 0.528 247 L N 0.107 121.273 121.223 -0.096 0.000 2.466 247 L HA 0.269 4.607 4.340 -0.003 0.000 0.257 247 L C 0.789 177.587 176.870 -0.120 0.000 1.189 247 L CA -0.183 54.617 54.840 -0.067 0.000 0.813 247 L CB 0.953 43.025 42.059 0.020 0.000 1.118 247 L HN 0.141 nan 8.230 nan 0.000 0.471 248 G N -0.511 108.138 108.800 -0.251 0.000 2.489 248 G HA2 0.468 4.426 3.960 -0.003 0.000 0.305 248 G HA3 0.468 4.426 3.960 -0.003 0.000 0.305 248 G C -2.279 172.299 174.900 -0.536 0.000 1.311 248 G CA -0.445 44.538 45.100 -0.194 0.000 0.813 248 G HN 0.273 nan 8.290 nan 0.000 0.480 249 Y N -1.188 119.062 120.300 -0.084 0.000 2.605 249 Y HA 0.770 5.316 4.550 -0.005 0.000 0.343 249 Y C 0.246 176.035 175.900 -0.184 0.000 1.036 249 Y CA -0.882 57.116 58.100 -0.171 0.000 1.065 249 Y CB 2.288 40.590 38.460 -0.263 0.000 1.288 249 Y HN 0.429 nan 8.280 nan 0.000 0.481 250 I N 1.568 122.074 120.570 -0.107 0.000 2.569 250 I HA 0.379 4.547 4.170 -0.003 0.000 0.296 250 I C -1.500 174.558 176.117 -0.097 0.000 1.028 250 I CA -0.949 60.324 61.300 -0.044 0.000 1.082 250 I CB 1.762 39.732 38.000 -0.050 0.000 1.264 250 I HN 0.460 nan 8.210 nan 0.000 0.429 251 Y N 4.953 125.424 120.300 0.284 0.000 2.364 251 Y HA 0.515 5.062 4.550 -0.004 0.000 0.340 251 Y C -0.728 175.382 175.900 0.350 0.000 0.975 251 Y CA -0.660 57.618 58.100 0.297 0.000 1.089 251 Y CB 1.885 40.439 38.460 0.156 0.000 1.192 251 Y HN 0.340 nan 8.280 nan 0.000 0.454 252 F N 3.483 123.626 119.950 0.321 0.000 2.518 252 F HA 0.348 4.872 4.527 -0.004 0.000 0.323 252 F C -0.798 175.071 175.800 0.115 0.000 1.129 252 F CA -1.064 57.023 58.000 0.144 0.000 0.920 252 F CB 1.117 40.097 39.000 -0.033 0.000 1.160 252 F HN 0.420 nan 8.300 nan 0.000 0.440 253 D N 4.594 124.694 120.400 -0.499 0.000 2.428 253 D HA 0.112 4.751 4.640 -0.003 0.000 0.221 253 D C 0.476 176.418 176.300 -0.596 0.000 1.123 253 D CA -0.188 53.581 54.000 -0.384 0.000 0.869 253 D CB 0.934 41.529 40.800 -0.341 0.000 1.032 253 D HN 0.688 nan 8.370 nan 0.000 0.506 254 D N 2.425 122.675 120.400 -0.250 0.000 2.378 254 D HA -0.122 4.516 4.640 -0.003 0.000 0.222 254 D C 1.063 177.308 176.300 -0.093 0.000 0.980 254 D CA 0.808 54.746 54.000 -0.103 0.000 0.907 254 D CB 0.141 41.016 40.800 0.125 0.000 0.899 254 D HN 0.298 nan 8.370 nan 0.000 0.527 255 K N -0.826 119.498 120.400 -0.126 0.000 2.356 255 K HA 0.066 4.384 4.320 -0.003 0.000 0.195 255 K C 1.322 177.873 176.600 -0.082 0.000 1.037 255 K CA 1.248 57.490 56.287 -0.075 0.000 1.014 255 K CB 0.432 32.899 32.500 -0.056 0.000 0.815 255 K HN 0.377 nan 8.250 nan 0.000 0.507 256 T N -5.429 109.027 114.554 -0.164 0.000 2.992 256 T HA 0.196 4.544 4.350 -0.003 0.000 0.255 256 T C 1.306 175.936 174.700 -0.116 0.000 0.938 256 T CA 0.469 62.510 62.100 -0.100 0.000 0.895 256 T CB 0.957 69.741 68.868 -0.140 0.000 1.221 256 T HN 0.162 nan 8.240 nan 0.000 0.512 257 G N 1.873 110.439 108.800 -0.390 0.000 2.157 257 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.248 257 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.248 257 G C -0.098 174.584 174.900 -0.363 0.000 0.979 257 G CA 0.291 45.192 45.100 -0.332 0.000 0.650 257 G HN 0.850 nan 8.290 nan 0.000 0.529 258 K N 0.462 120.421 120.400 -0.735 0.000 2.249 258 K HA 0.582 4.900 4.320 -0.003 0.000 0.280 258 K C 0.357 176.720 176.600 -0.396 0.000 1.033 258 K CA -0.703 55.063 56.287 -0.868 0.000 0.946 258 K CB 0.159 31.883 32.500 -1.294 0.000 1.005 258 K HN 0.379 nan 8.250 nan 0.000 0.469 259 F N 0.684 120.566 119.950 -0.114 0.000 2.575 259 F HA 0.583 5.108 4.527 -0.004 0.000 0.330 259 F C -0.762 175.064 175.800 0.043 0.000 1.056 259 F CA -0.986 57.033 58.000 0.032 0.000 0.964 259 F CB 1.125 40.176 39.000 0.086 0.000 1.258 259 F HN 0.464 nan 8.300 nan 0.000 0.484 260 E N 1.643 122.102 120.200 0.430 0.000 2.343 260 E HA 0.647 4.995 4.350 -0.003 0.000 0.270 260 E C -1.585 175.280 176.600 0.441 0.000 0.895 260 E CA -0.975 55.623 56.400 0.330 0.000 0.767 260 E CB 3.159 32.987 29.700 0.213 0.000 1.248 260 E HN 0.592 nan 8.360 nan 0.000 0.440 261 L N 1.247 122.672 121.223 0.337 0.000 2.362 261 L HA 0.531 4.869 4.340 -0.003 0.000 0.271 261 L C -0.495 176.525 176.870 0.249 0.000 1.002 261 L CA -0.668 54.331 54.840 0.264 0.000 0.818 261 L CB 1.964 44.135 42.059 0.187 0.000 1.298 261 L HN 0.569 nan 8.230 nan 0.000 0.420 262 E N 2.739 123.092 120.200 0.256 0.000 2.244 262 E HA 0.238 4.587 4.350 -0.003 0.000 0.260 262 E C -1.343 175.370 176.600 0.189 0.000 0.884 262 E CA -0.586 55.964 56.400 0.251 0.000 0.777 262 E CB 1.936 31.876 29.700 0.399 0.000 1.197 262 E HN 0.560 nan 8.360 nan 0.000 0.416 263 Q N 2.962 122.838 119.800 0.126 0.000 2.261 263 Q HA 0.619 4.957 4.340 -0.003 0.000 0.252 263 Q C -0.558 175.519 176.000 0.128 0.000 0.915 263 Q CA 0.042 55.897 55.803 0.086 0.000 0.915 263 Q CB 1.299 30.061 28.738 0.038 0.000 1.204 263 Q HN 0.774 nan 8.270 nan 0.000 0.421 264 G N 1.960 110.850 108.800 0.150 0.000 2.337 264 G HA2 -0.112 3.846 3.960 -0.003 0.000 0.310 264 G HA3 -0.112 3.846 3.960 -0.003 0.000 0.310 264 G C -0.858 174.221 174.900 0.298 0.000 1.534 264 G CA -0.729 44.492 45.100 0.202 0.000 0.982 264 G HN 0.674 nan 8.290 nan 0.000 0.672 265 F N 0.066 120.111 119.950 0.158 0.000 2.234 265 F HA 0.382 4.913 4.527 0.007 0.000 0.299 265 F C 0.962 176.949 175.800 0.311 0.000 1.087 265 F CA 1.120 59.233 58.000 0.187 0.000 1.340 265 F CB 0.099 39.164 39.000 0.107 0.000 1.031 265 F HN 0.303 nan 8.300 nan 0.000 0.500 266 L N 0.991 122.365 121.223 0.252 0.000 2.370 266 L HA 0.410 4.748 4.340 -0.003 0.000 0.266 266 L C -2.299 174.411 176.870 -0.267 0.000 1.002 266 L CA -2.285 52.526 54.840 -0.049 0.000 0.818 266 L CB 1.946 44.022 42.059 0.028 0.000 1.325 266 L HN -0.234 nan 8.230 nan 0.000 0.418 267 P HA 0.165 nan 4.420 nan 0.000 0.276 267 P C -0.118 177.079 177.300 -0.172 0.000 1.252 267 P CA -0.260 62.531 63.100 -0.515 0.000 0.802 267 P CB 1.364 32.564 31.700 -0.834 0.000 1.035 268 T N -2.228 112.317 114.554 -0.015 0.000 3.145 268 T HA 0.336 4.684 4.350 -0.003 0.000 0.281 268 T C 0.486 175.179 174.700 -0.013 0.000 1.003 268 T CA -0.399 61.692 62.100 -0.016 0.000 0.901 268 T CB 0.063 68.928 68.868 -0.005 0.000 1.112 268 T HN 0.348 nan 8.240 nan 0.000 0.535 269 R N 1.357 121.883 120.500 0.043 0.000 2.774 269 R HA 0.586 4.924 4.340 -0.003 0.000 0.272 269 R C -2.942 173.425 176.300 0.113 0.000 1.000 269 R CA -2.133 53.963 56.100 -0.006 0.000 0.906 269 R CB 1.399 31.540 30.300 -0.264 0.000 1.227 269 R HN 0.120 nan 8.270 nan 0.000 0.468 270 P HA 0.048 nan 4.420 nan 0.000 0.274 270 P C -0.796 176.580 177.300 0.127 0.000 1.237 270 P CA -0.175 62.956 63.100 0.051 0.000 0.793 270 P CB 0.396 32.099 31.700 0.005 0.000 0.977 271 N N -2.583 116.120 118.700 0.005 0.000 2.754 271 N HA -0.147 4.591 4.740 -0.003 0.000 0.248 271 N C -0.076 175.296 175.510 -0.230 0.000 1.093 271 N CA 1.086 54.081 53.050 -0.092 0.000 0.699 271 N CB -1.961 36.547 38.487 0.034 0.000 1.016 271 N HN 0.699 nan 8.380 nan 0.000 0.552 272 A N -0.051 122.586 122.820 -0.305 0.000 2.316 272 A HA 0.614 4.933 4.320 -0.003 0.000 0.284 272 A C -0.325 176.932 177.584 -0.545 0.000 1.115 272 A CA -0.183 51.508 52.037 -0.577 0.000 0.812 272 A CB 0.497 19.203 19.000 -0.491 0.000 1.064 272 A HN 0.227 nan 8.150 nan 0.000 0.489 273 Y N 0.545 120.738 120.300 -0.179 0.000 2.377 273 Y HA 0.617 5.165 4.550 -0.003 0.000 0.339 273 Y C 0.959 176.819 175.900 -0.066 0.000 1.011 273 Y CA 0.747 58.788 58.100 -0.097 0.000 1.093 273 Y CB 2.199 40.573 38.460 -0.144 0.000 1.201 273 Y HN 1.332 nan 8.280 nan 0.000 0.455 274 G N 2.506 111.338 108.800 0.053 0.000 2.270 274 G HA2 -0.007 3.951 3.960 -0.003 0.000 0.268 274 G HA3 -0.007 3.951 3.960 -0.003 0.000 0.268 274 G C -3.232 171.614 174.900 -0.089 0.000 1.312 274 G CA -1.309 43.699 45.100 -0.154 0.000 1.050 274 G HN 0.416 nan 8.290 nan 0.000 0.474 275 P HA 0.472 nan 4.420 nan 0.000 0.272 275 P C 0.045 177.106 177.300 -0.398 0.000 1.223 275 P CA 0.353 62.992 63.100 -0.768 0.000 0.784 275 P CB 1.440 32.754 31.700 -0.645 0.000 0.923 276 V N -0.788 118.888 119.914 -0.398 0.000 3.040 276 V HA 0.499 4.617 4.120 -0.003 0.000 0.312 276 V C -0.684 175.379 176.094 -0.050 0.000 1.115 276 V CA -1.256 60.941 62.300 -0.172 0.000 0.998 276 V CB 2.422 34.139 31.823 -0.177 0.000 1.042 276 V HN 0.707 nan 8.190 nan 0.000 0.433 277 W N 3.744 124.963 121.300 -0.135 0.000 2.356 277 W HA 0.459 5.116 4.660 -0.005 0.000 0.311 277 W C -0.606 175.872 176.519 -0.069 0.000 1.328 277 W CA -0.534 56.767 57.345 -0.072 0.000 1.251 277 W CB 1.325 30.770 29.460 -0.026 0.000 1.280 277 W HN 0.694 nan 8.180 nan 0.000 0.524 278 L N 6.686 127.637 121.223 -0.454 0.000 2.818 278 L HA 0.235 4.573 4.340 -0.003 0.000 0.243 278 L C 1.226 177.775 176.870 -0.536 0.000 1.185 278 L CA -0.164 54.453 54.840 -0.373 0.000 0.988 278 L CB -0.260 41.650 42.059 -0.248 0.000 1.292 278 L HN 0.455 nan 8.230 nan 0.000 0.519 279 G N 0.130 108.228 108.800 -1.169 0.000 2.531 279 G HA2 0.409 4.367 3.960 -0.003 0.000 0.281 279 G HA3 0.409 4.367 3.960 -0.003 0.000 0.281 279 G C -2.649 172.206 174.900 -0.074 0.000 1.382 279 G CA -1.110 43.511 45.100 -0.798 0.000 1.045 279 G HN -0.104 nan 8.290 nan 0.000 0.533 280 P HA 0.168 nan 4.420 nan 0.000 0.269 280 P C 0.356 177.937 177.300 0.467 0.000 1.209 280 P CA -0.002 63.282 63.100 0.306 0.000 0.776 280 P CB 0.858 32.709 31.700 0.253 0.000 0.876 281 L N 1.567 122.996 121.223 0.344 0.000 2.640 281 L HA 0.212 4.550 4.340 -0.003 0.000 0.230 281 L C 0.891 177.917 176.870 0.259 0.000 1.123 281 L CA 0.323 55.367 54.840 0.339 0.000 0.900 281 L CB -0.265 42.026 42.059 0.385 0.000 1.146 281 L HN 0.479 nan 8.230 nan 0.000 0.484 282 K N -1.528 119.001 120.400 0.216 0.000 2.568 282 K HA 0.233 4.551 4.320 -0.003 0.000 0.273 282 K C -1.537 175.139 176.600 0.128 0.000 0.951 282 K CA -0.833 55.548 56.287 0.156 0.000 0.854 282 K CB 2.009 34.580 32.500 0.118 0.000 1.424 282 K HN -0.287 nan 8.250 nan 0.000 0.427 283 D N 2.280 122.736 120.400 0.093 0.000 2.396 283 D HA 0.097 4.735 4.640 -0.003 0.000 0.225 283 D C 0.248 176.575 176.300 0.045 0.000 1.121 283 D CA -0.018 54.025 54.000 0.072 0.000 0.853 283 D CB 1.255 42.089 40.800 0.055 0.000 1.043 283 D HN 0.673 nan 8.370 nan 0.000 0.500 284 E N 2.895 123.123 120.200 0.048 0.000 2.065 284 E HA -0.270 4.078 4.350 -0.003 0.000 0.201 284 E C 1.585 178.191 176.600 0.011 0.000 1.016 284 E CA 1.289 57.707 56.400 0.030 0.000 0.818 284 E CB 0.207 29.928 29.700 0.036 0.000 0.749 284 E HN 0.486 nan 8.360 nan 0.000 0.453 285 K N 0.683 121.089 120.400 0.011 0.000 2.032 285 K HA -0.171 4.147 4.320 -0.003 0.000 0.209 285 K C 2.163 178.753 176.600 -0.016 0.000 1.048 285 K CA 1.258 57.545 56.287 -0.001 0.000 0.927 285 K CB -0.102 32.399 32.500 0.003 0.000 0.712 285 K HN 0.086 nan 8.250 nan 0.000 0.441 286 I N 0.475 121.034 120.570 -0.018 0.000 2.202 286 I HA -0.247 3.921 4.170 -0.003 0.000 0.242 286 I C 2.211 178.294 176.117 -0.057 0.000 1.091 286 I CA 0.798 62.073 61.300 -0.042 0.000 1.368 286 I CB -0.150 37.823 38.000 -0.044 0.000 1.058 286 I HN -0.021 nan 8.210 nan 0.000 0.410 287 V N -0.052 119.835 119.914 -0.045 0.000 2.407 287 V HA -0.288 3.830 4.120 -0.003 0.000 0.248 287 V C 2.608 178.666 176.094 -0.061 0.000 1.055 287 V CA 2.136 64.399 62.300 -0.062 0.000 1.049 287 V CB -0.474 31.322 31.823 -0.045 0.000 0.662 287 V HN 0.446 nan 8.190 nan 0.000 0.455 288 S N -0.447 115.228 115.700 -0.042 0.000 2.356 288 S HA -0.225 4.243 4.470 -0.003 0.000 0.223 288 S C 2.050 176.624 174.600 -0.045 0.000 1.032 288 S CA 1.664 59.842 58.200 -0.037 0.000 1.005 288 S CB -0.178 63.008 63.200 -0.023 0.000 0.867 288 S HN 0.632 nan 8.310 nan 0.000 0.449 289 K N 0.261 120.632 120.400 -0.047 0.000 2.148 289 K HA 0.022 4.340 4.320 -0.003 0.000 0.204 289 K C 2.185 178.745 176.600 -0.066 0.000 1.050 289 K CA 1.282 57.538 56.287 -0.052 0.000 0.942 289 K CB -0.225 32.243 32.500 -0.052 0.000 0.724 289 K HN 0.449 nan 8.250 nan 0.000 0.446 290 M N 0.398 119.949 119.600 -0.081 0.000 2.175 290 M HA -0.150 4.328 4.480 -0.003 0.000 0.264 290 M C 2.147 178.395 176.300 -0.087 0.000 1.063 290 M CA 1.189 56.430 55.300 -0.098 0.000 1.119 290 M CB -0.189 32.336 32.600 -0.126 0.000 1.377 290 M HN -0.069 nan 8.290 nan 0.000 0.415 291 V N 0.833 120.700 119.914 -0.078 0.000 2.295 291 V HA -0.286 3.833 4.120 -0.003 0.000 0.246 291 V C 2.366 178.426 176.094 -0.057 0.000 1.049 291 V CA 2.164 64.422 62.300 -0.070 0.000 1.024 291 V CB -0.776 31.009 31.823 -0.062 0.000 0.648 291 V HN 0.435 nan 8.190 nan 0.000 0.447 292 K N 1.112 121.481 120.400 -0.050 0.000 2.026 292 K HA -0.229 4.090 4.320 -0.003 0.000 0.208 292 K C 1.995 178.569 176.600 -0.043 0.000 1.048 292 K CA 2.182 58.444 56.287 -0.042 0.000 0.929 292 K CB -0.470 32.008 32.500 -0.037 0.000 0.713 292 K HN 0.390 nan 8.250 nan 0.000 0.439 293 E N 0.235 120.404 120.200 -0.051 0.000 2.051 293 E HA -0.077 4.271 4.350 -0.003 0.000 0.192 293 E C 1.789 178.360 176.600 -0.048 0.000 0.991 293 E CA 1.691 58.060 56.400 -0.051 0.000 0.799 293 E CB -0.596 29.066 29.700 -0.064 0.000 0.748 293 E HN 0.383 nan 8.360 nan 0.000 0.449 294 A N 0.697 123.484 122.820 -0.055 0.000 1.908 294 A HA -0.258 4.060 4.320 -0.003 0.000 0.218 294 A C 2.070 179.631 177.584 -0.039 0.000 1.181 294 A CA 1.921 53.928 52.037 -0.049 0.000 0.627 294 A CB -0.674 18.289 19.000 -0.061 0.000 0.818 294 A HN 0.393 nan 8.150 nan 0.000 0.445 295 E N 0.037 120.214 120.200 -0.039 0.000 2.110 295 E HA -0.136 4.212 4.350 -0.003 0.000 0.193 295 E C 2.043 178.627 176.600 -0.026 0.000 0.988 295 E CA 1.424 57.805 56.400 -0.032 0.000 0.804 295 E CB -0.171 29.511 29.700 -0.032 0.000 0.745 295 E HN 0.769 nan 8.360 nan 0.000 0.458 296 S N -0.108 115.576 115.700 -0.027 0.000 2.631 296 S HA 0.123 4.591 4.470 -0.003 0.000 0.217 296 S C 0.557 175.145 174.600 -0.020 0.000 0.958 296 S CA -0.179 58.007 58.200 -0.023 0.000 0.920 296 S CB -0.022 63.164 63.200 -0.023 0.000 0.776 296 S HN -0.000 nan 8.310 nan 0.000 0.517 297 L N 1.890 123.101 121.223 -0.021 0.000 2.333 297 L HA 0.542 4.880 4.340 -0.003 0.000 0.269 297 L C -0.139 176.724 176.870 -0.012 0.000 1.010 297 L CA -0.924 53.907 54.840 -0.015 0.000 0.818 297 L CB 2.181 44.231 42.059 -0.016 0.000 1.306 297 L HN 0.229 nan 8.230 nan 0.000 0.430 298 S N 2.355 118.051 115.700 -0.007 0.000 2.452 298 S HA 0.713 5.181 4.470 -0.003 0.000 0.284 298 S C -0.593 174.007 174.600 0.001 0.000 1.171 298 S CA -0.720 57.477 58.200 -0.005 0.000 1.064 298 S CB 0.550 63.747 63.200 -0.006 0.000 0.967 298 S HN 0.425 nan 8.310 nan 0.000 0.484 299 L N 2.028 123.251 121.223 0.000 0.000 2.279 299 L HA 0.685 5.023 4.340 -0.003 0.000 0.262 299 L C 1.395 178.271 176.870 0.011 0.000 1.019 299 L CA -1.134 53.711 54.840 0.008 0.000 0.823 299 L CB 1.276 43.337 42.059 0.003 0.000 1.358 299 L HN 0.728 nan 8.230 nan 0.000 0.432 300 A N 0.191 123.024 122.820 0.020 0.000 1.929 300 A HA 0.066 4.384 4.320 -0.003 0.000 0.216 300 A C 1.012 178.607 177.584 0.017 0.000 1.176 300 A CA 1.091 53.142 52.037 0.024 0.000 0.628 300 A CB -0.029 18.994 19.000 0.040 0.000 0.816 300 A HN 0.578 nan 8.150 nan 0.000 0.444 301 R N -0.657 119.851 120.500 0.013 0.000 2.738 301 R HA 0.229 4.567 4.340 -0.003 0.000 0.280 301 R C 0.271 176.567 176.300 -0.006 0.000 1.456 301 R CA -0.129 55.974 56.100 0.005 0.000 1.612 301 R CB 0.107 30.412 30.300 0.008 0.000 1.286 301 R HN 0.536 nan 8.270 nan 0.000 0.660 302 K N 1.784 122.179 120.400 -0.008 0.000 2.103 302 K HA -0.194 4.124 4.320 -0.003 0.000 0.207 302 K C 1.954 178.539 176.600 -0.025 0.000 1.048 302 K CA 1.612 57.889 56.287 -0.017 0.000 0.930 302 K CB 0.362 32.853 32.500 -0.015 0.000 0.716 302 K HN 0.108 nan 8.250 nan 0.000 0.444 303 K N 0.689 121.076 120.400 -0.022 0.000 2.062 303 K HA -0.185 4.133 4.320 -0.003 0.000 0.205 303 K C 1.708 178.286 176.600 -0.036 0.000 1.051 303 K CA 1.598 57.868 56.287 -0.027 0.000 0.941 303 K CB -0.305 32.182 32.500 -0.021 0.000 0.719 303 K HN 0.338 nan 8.250 nan 0.000 0.440 304 Q N 0.487 120.267 119.800 -0.033 0.000 2.119 304 Q HA 0.007 4.346 4.340 -0.003 0.000 0.201 304 Q C 2.299 178.260 176.000 -0.064 0.000 0.972 304 Q CA 1.437 57.214 55.803 -0.044 0.000 0.847 304 Q CB -0.216 28.504 28.738 -0.030 0.000 0.903 304 Q HN 0.534 nan 8.270 nan 0.000 0.433 305 A N 0.964 123.750 122.820 -0.057 0.000 1.898 305 A HA -0.124 4.194 4.320 -0.003 0.000 0.216 305 A C 2.061 179.585 177.584 -0.100 0.000 1.181 305 A CA 0.982 52.972 52.037 -0.078 0.000 0.620 305 A CB -0.544 18.424 19.000 -0.052 0.000 0.819 305 A HN 0.260 nan 8.150 nan 0.000 0.442 306 L N -0.799 120.378 121.223 -0.077 0.000 2.109 306 L HA -0.140 4.198 4.340 -0.003 0.000 0.207 306 L C 2.605 179.423 176.870 -0.087 0.000 1.086 306 L CA 1.717 56.510 54.840 -0.077 0.000 0.760 306 L CB -0.352 41.673 42.059 -0.056 0.000 0.910 306 L HN 0.438 nan 8.230 nan 0.000 0.437 307 K N 0.252 120.603 120.400 -0.080 0.000 2.097 307 K HA -0.230 4.088 4.320 -0.003 0.000 0.206 307 K C 2.128 178.661 176.600 -0.112 0.000 1.049 307 K CA 1.345 57.583 56.287 -0.080 0.000 0.933 307 K CB -0.006 32.454 32.500 -0.066 0.000 0.717 307 K HN 0.081 nan 8.250 nan 0.000 0.442 308 L N 1.196 122.330 121.223 -0.149 0.000 2.095 308 L HA -0.039 4.299 4.340 -0.003 0.000 0.204 308 L C 1.860 178.568 176.870 -0.270 0.000 1.080 308 L CA 1.396 56.099 54.840 -0.228 0.000 0.759 308 L CB -0.316 41.571 42.059 -0.286 0.000 0.914 308 L HN 0.186 nan 8.230 nan 0.000 0.439 309 L N -0.744 120.340 121.223 -0.232 0.000 2.093 309 L HA -0.195 4.143 4.340 -0.003 0.000 0.208 309 L C 2.531 179.308 176.870 -0.156 0.000 1.085 309 L CA 1.241 55.953 54.840 -0.215 0.000 0.755 309 L CB -0.512 41.443 42.059 -0.173 0.000 0.904 309 L HN 0.254 nan 8.230 nan 0.000 0.435 310 K N -0.585 119.742 120.400 -0.122 0.000 2.057 310 K HA -0.199 4.119 4.320 -0.003 0.000 0.206 310 K C 2.073 178.623 176.600 -0.083 0.000 1.050 310 K CA 1.402 57.637 56.287 -0.086 0.000 0.935 310 K CB -0.146 32.314 32.500 -0.067 0.000 0.715 310 K HN 0.085 nan 8.250 nan 0.000 0.439 311 M N 1.316 120.856 119.600 -0.100 0.000 2.086 311 M HA -0.114 4.364 4.480 -0.003 0.000 0.261 311 M C 1.720 177.965 176.300 -0.092 0.000 1.067 311 M CA 1.638 56.889 55.300 -0.083 0.000 1.116 311 M CB -0.178 32.370 32.600 -0.086 0.000 1.348 311 M HN 0.079 nan 8.290 nan 0.000 0.407 312 I N -0.034 120.436 120.570 -0.168 0.000 2.394 312 I HA -0.245 3.923 4.170 -0.003 0.000 0.251 312 I C 1.943 178.007 176.117 -0.087 0.000 1.136 312 I CA 1.574 62.768 61.300 -0.177 0.000 1.425 312 I CB -0.730 37.077 38.000 -0.322 0.000 1.079 312 I HN 0.387 nan 8.210 nan 0.000 0.425 313 D N 0.981 121.330 120.400 -0.085 0.000 2.117 313 D HA -0.240 4.399 4.640 -0.003 0.000 0.198 313 D C 2.098 178.386 176.300 -0.020 0.000 0.982 313 D CA 1.373 55.343 54.000 -0.049 0.000 0.828 313 D CB 0.106 40.872 40.800 -0.056 0.000 0.967 313 D HN 0.426 nan 8.370 nan 0.000 0.464 314 Q N 0.242 120.030 119.800 -0.020 0.000 2.424 314 Q HA 0.111 4.449 4.340 -0.003 0.000 0.204 314 Q C 0.440 176.451 176.000 0.019 0.000 0.933 314 Q CA 0.207 56.011 55.803 0.001 0.000 0.929 314 Q CB -0.407 28.330 28.738 -0.002 0.000 1.037 314 Q HN 0.271 nan 8.270 nan 0.000 0.511 315 E N 0.627 120.837 120.200 0.016 0.000 2.414 315 E HA 0.094 4.442 4.350 -0.003 0.000 0.263 315 E C -0.942 175.699 176.600 0.067 0.000 1.000 315 E CA -0.503 55.922 56.400 0.042 0.000 0.914 315 E CB 0.458 30.185 29.700 0.045 0.000 0.948 315 E HN 0.293 nan 8.360 nan 0.000 0.444 316 L N 4.366 125.641 121.223 0.086 0.000 2.453 316 L HA 0.048 4.387 4.340 -0.003 0.000 0.272 316 L C -0.227 176.716 176.870 0.123 0.000 1.182 316 L CA 0.659 55.560 54.840 0.101 0.000 0.858 316 L CB 0.928 43.056 42.059 0.114 0.000 1.120 316 L HN 0.481 nan 8.230 nan 0.000 0.474 317 D N 6.061 126.532 120.400 0.118 0.000 2.485 317 D HA 0.322 4.961 4.640 -0.003 0.000 0.221 317 D C -0.871 175.504 176.300 0.126 0.000 1.112 317 D CA 0.070 54.153 54.000 0.139 0.000 0.911 317 D CB 0.021 40.899 40.800 0.129 0.000 1.019 317 D HN 0.501 nan 8.370 nan 0.000 0.516 318 I N 2.258 122.907 120.570 0.132 0.000 2.913 318 I HA 0.387 4.555 4.170 -0.003 0.000 0.302 318 I C -2.675 173.483 176.117 0.069 0.000 1.246 318 I CA -2.732 58.628 61.300 0.099 0.000 1.010 318 I CB 2.817 40.883 38.000 0.110 0.000 1.259 318 I HN -0.016 nan 8.210 nan 0.000 0.434 319 P HA 0.348 nan 4.420 nan 0.000 0.266 319 P C -0.743 176.391 177.300 -0.276 0.000 1.215 319 P CA 0.414 63.450 63.100 -0.105 0.000 0.763 319 P CB 0.301 31.931 31.700 -0.116 0.000 0.806 320 L N 1.030 122.046 121.223 -0.344 0.000 3.132 320 L HA -0.269 4.069 4.340 -0.003 0.000 0.337 320 L C 0.147 176.855 176.870 -0.269 0.000 1.073 320 L CA 0.514 55.000 54.840 -0.591 0.000 1.228 320 L CB -1.369 39.835 42.059 -1.425 0.000 1.124 320 L HN 0.494 nan 8.230 nan 0.000 0.475 321 F N -2.948 116.731 119.950 -0.452 0.000 2.877 321 F HA 0.728 5.253 4.527 -0.003 0.000 0.319 321 F C -1.440 174.130 175.800 -0.384 0.000 1.174 321 F CA -1.281 56.514 58.000 -0.343 0.000 0.903 321 F CB 0.993 39.910 39.000 -0.137 0.000 1.357 321 F HN 0.187 nan 8.300 nan 0.000 0.472 322 Y N 0.998 121.394 120.300 0.160 0.000 2.328 322 Y HA 0.345 4.893 4.550 -0.003 0.000 0.337 322 Y C -0.403 175.613 175.900 0.193 0.000 0.966 322 Y CA -1.215 56.819 58.100 -0.110 0.000 1.136 322 Y CB 1.012 38.835 38.460 -1.061 0.000 1.170 322 Y HN 0.576 nan 8.280 nan 0.000 0.470 323 D N 2.393 123.034 120.400 0.401 0.000 2.347 323 D HA 0.085 4.723 4.640 -0.003 0.000 0.235 323 D C 0.575 177.113 176.300 0.397 0.000 1.149 323 D CA 0.161 54.418 54.000 0.428 0.000 0.850 323 D CB 1.426 42.444 40.800 0.365 0.000 1.061 323 D HN 0.684 nan 8.370 nan 0.000 0.487 324 T N 2.745 117.551 114.554 0.420 0.000 2.720 324 T HA -0.230 4.118 4.350 -0.003 0.000 0.268 324 T C 1.527 176.390 174.700 0.272 0.000 1.037 324 T CA 1.414 63.737 62.100 0.371 0.000 1.144 324 T CB -0.278 68.765 68.868 0.292 0.000 0.864 324 T HN 0.570 nan 8.240 nan 0.000 0.444 325 H N 1.187 120.358 119.070 0.168 0.000 2.299 325 H HA 0.193 4.747 4.556 -0.003 0.000 0.302 325 H C 2.305 177.707 175.328 0.123 0.000 1.078 325 H CA 1.606 57.727 56.048 0.121 0.000 1.323 325 H CB -0.618 29.203 29.762 0.098 0.000 1.381 325 H HN 0.280 nan 8.280 nan 0.000 0.498 326 A N 0.793 123.712 122.820 0.165 0.000 1.883 326 A HA -0.146 4.172 4.320 -0.003 0.000 0.217 326 A C 2.590 180.229 177.584 0.092 0.000 1.186 326 A CA 1.830 53.929 52.037 0.103 0.000 0.624 326 A CB -0.961 18.139 19.000 0.167 0.000 0.822 326 A HN 0.527 nan 8.150 nan 0.000 0.444 327 I N -0.367 120.303 120.570 0.167 0.000 2.286 327 I HA -0.219 3.949 4.170 -0.003 0.000 0.248 327 I C 2.689 178.859 176.117 0.089 0.000 1.115 327 I CA 1.082 62.487 61.300 0.175 0.000 1.392 327 I CB -0.674 37.499 38.000 0.288 0.000 1.065 327 I HN 0.423 nan 8.210 nan 0.000 0.418 328 G N 0.732 109.560 108.800 0.047 0.000 2.440 328 G HA2 -0.241 3.718 3.960 -0.003 0.000 0.218 328 G HA3 -0.241 3.718 3.960 -0.003 0.000 0.218 328 G C 1.817 176.685 174.900 -0.055 0.000 1.154 328 G CA 0.502 45.592 45.100 -0.016 0.000 0.767 328 G HN 0.314 nan 8.290 nan 0.000 0.552 329 R N -0.168 120.268 120.500 -0.107 0.000 2.092 329 R HA 0.069 4.407 4.340 -0.003 0.000 0.231 329 R C 2.827 179.111 176.300 -0.026 0.000 1.119 329 R CA 0.890 56.935 56.100 -0.092 0.000 0.970 329 R CB -0.183 30.037 30.300 -0.134 0.000 0.864 329 R HN 0.292 nan 8.270 nan 0.000 0.440 330 R N 0.347 120.850 120.500 0.004 0.000 2.062 330 R HA -0.007 4.331 4.340 -0.003 0.000 0.229 330 R C 2.137 178.444 176.300 0.011 0.000 1.128 330 R CA 1.038 57.148 56.100 0.016 0.000 0.960 330 R CB -0.186 30.132 30.300 0.030 0.000 0.855 330 R HN 0.178 nan 8.270 nan 0.000 0.432 331 L N 0.708 121.943 121.223 0.020 0.000 2.418 331 L HA 0.031 4.369 4.340 -0.003 0.000 0.218 331 L C 0.002 176.871 176.870 -0.001 0.000 1.125 331 L CA 0.245 55.095 54.840 0.016 0.000 0.835 331 L CB 0.023 42.099 42.059 0.028 0.000 0.953 331 L HN 0.098 nan 8.230 nan 0.000 0.454 332 K N 1.304 121.699 120.400 -0.008 0.000 3.239 332 K HA -0.153 4.165 4.320 -0.003 0.000 0.270 332 K C -0.528 176.062 176.600 -0.016 0.000 1.083 332 K CA 0.784 57.063 56.287 -0.014 0.000 0.782 332 K CB -2.287 30.207 32.500 -0.009 0.000 1.290 332 K HN 0.572 nan 8.250 nan 0.000 0.474 333 I N -3.338 117.220 120.570 -0.020 0.000 2.934 333 I HA 0.518 4.686 4.170 -0.003 0.000 0.306 333 I C 0.113 176.215 176.117 -0.025 0.000 1.110 333 I CA -1.133 60.152 61.300 -0.024 0.000 1.019 333 I CB 2.271 40.251 38.000 -0.033 0.000 1.227 333 I HN -0.176 nan 8.210 nan 0.000 0.434 334 E N 2.557 122.743 120.200 -0.024 0.000 2.313 334 E HA 0.417 4.765 4.350 -0.003 0.000 0.272 334 E C -0.456 176.128 176.600 -0.026 0.000 1.038 334 E CA -0.100 56.290 56.400 -0.017 0.000 0.863 334 E CB 1.951 31.643 29.700 -0.013 0.000 1.060 334 E HN 0.809 nan 8.360 nan 0.000 0.402 335 T N -0.892 113.654 114.554 -0.013 0.000 2.916 335 T HA 0.564 4.912 4.350 -0.003 0.000 0.292 335 T C 0.126 174.814 174.700 -0.019 0.000 1.064 335 T CA -0.991 61.093 62.100 -0.027 0.000 1.011 335 T CB 1.899 70.764 68.868 -0.004 0.000 1.152 335 T HN 0.139 nan 8.240 nan 0.000 0.510 336 K N 0.477 120.851 120.400 -0.044 0.000 2.127 336 K HA 0.430 4.748 4.320 -0.003 0.000 0.240 336 K C 0.173 176.770 176.600 -0.005 0.000 1.024 336 K CA -0.932 55.336 56.287 -0.031 0.000 0.918 336 K CB 0.697 33.163 32.500 -0.057 0.000 1.108 336 K HN 0.479 nan 8.250 nan 0.000 0.485 337 K N 0.397 120.799 120.400 0.004 0.000 2.219 337 K HA 0.020 4.338 4.320 -0.003 0.000 0.258 337 K C 1.270 177.887 176.600 0.028 0.000 1.008 337 K CA -0.405 55.895 56.287 0.023 0.000 0.928 337 K CB 0.815 33.326 32.500 0.019 0.000 0.983 337 K HN 0.234 nan 8.250 nan 0.000 0.484 338 V N 1.660 121.605 119.914 0.051 0.000 2.287 338 V HA -0.280 3.838 4.120 -0.003 0.000 0.248 338 V C 2.258 178.385 176.094 0.056 0.000 1.053 338 V CA 2.044 64.386 62.300 0.071 0.000 1.027 338 V CB -0.530 31.341 31.823 0.080 0.000 0.646 338 V HN 0.867 nan 8.190 nan 0.000 0.447 339 E N -0.190 120.034 120.200 0.040 0.000 2.153 339 E HA -0.250 4.098 4.350 -0.003 0.000 0.194 339 E C 2.155 178.771 176.600 0.027 0.000 0.988 339 E CA 1.434 57.855 56.400 0.034 0.000 0.811 339 E CB -0.029 29.686 29.700 0.025 0.000 0.746 339 E HN 0.730 nan 8.360 nan 0.000 0.466 340 E N 0.081 120.290 120.200 0.015 0.000 2.107 340 E HA -0.145 4.203 4.350 -0.003 0.000 0.191 340 E C 2.112 178.708 176.600 -0.007 0.000 0.982 340 E CA 0.988 57.389 56.400 0.002 0.000 0.809 340 E CB 0.007 29.702 29.700 -0.008 0.000 0.756 340 E HN 0.381 nan 8.360 nan 0.000 0.459 341 I N 0.881 121.444 120.570 -0.011 0.000 2.286 341 I HA -0.225 3.943 4.170 -0.003 0.000 0.245 341 I C 2.307 178.437 176.117 0.022 0.000 1.104 341 I CA 0.911 62.187 61.300 -0.040 0.000 1.397 341 I CB -0.167 37.789 38.000 -0.072 0.000 1.072 341 I HN 0.083 nan 8.210 nan 0.000 0.417 342 I N 0.177 120.786 120.570 0.065 0.000 2.179 342 I HA -0.268 3.901 4.170 -0.003 0.000 0.242 342 I C 2.647 178.809 176.117 0.075 0.000 1.088 342 I CA 1.284 62.641 61.300 0.094 0.000 1.357 342 I CB -0.352 37.703 38.000 0.092 0.000 1.051 342 I HN 0.148 nan 8.210 nan 0.000 0.409 343 S N 0.834 116.565 115.700 0.051 0.000 2.359 343 S HA -0.198 4.270 4.470 -0.003 0.000 0.224 343 S C 2.259 176.885 174.600 0.044 0.000 1.035 343 S CA 1.455 59.681 58.200 0.043 0.000 1.018 343 S CB -0.409 62.808 63.200 0.028 0.000 0.876 343 S HN 0.554 nan 8.310 nan 0.000 0.448 344 A N 1.205 124.043 122.820 0.030 0.000 1.902 344 A HA -0.007 4.311 4.320 -0.003 0.000 0.217 344 A C 2.134 179.755 177.584 0.061 0.000 1.181 344 A CA 1.144 53.196 52.037 0.024 0.000 0.623 344 A CB -0.685 18.305 19.000 -0.015 0.000 0.818 344 A HN 0.449 nan 8.150 nan 0.000 0.443 345 L N -1.222 120.050 121.223 0.081 0.000 2.056 345 L HA -0.168 4.170 4.340 -0.003 0.000 0.207 345 L C 2.894 179.898 176.870 0.224 0.000 1.078 345 L CA 1.345 56.280 54.840 0.158 0.000 0.749 345 L CB -0.395 41.761 42.059 0.161 0.000 0.901 345 L HN 0.354 nan 8.230 nan 0.000 0.433 346 R N -0.094 120.495 120.500 0.150 0.000 2.081 346 R HA -0.161 4.178 4.340 -0.003 0.000 0.235 346 R C 2.097 178.449 176.300 0.087 0.000 1.131 346 R CA 1.280 57.452 56.100 0.120 0.000 0.960 346 R CB -0.258 30.093 30.300 0.086 0.000 0.856 346 R HN 0.419 nan 8.270 nan 0.000 0.436 347 E N 0.619 120.864 120.200 0.075 0.000 2.267 347 E HA -0.213 4.135 4.350 -0.003 0.000 0.197 347 E C 1.482 178.113 176.600 0.052 0.000 0.998 347 E CA 0.976 57.406 56.400 0.051 0.000 0.830 347 E CB 0.076 29.800 29.700 0.040 0.000 0.751 347 E HN 0.446 nan 8.360 nan 0.000 0.491 348 Q N -0.915 118.946 119.800 0.102 0.000 2.360 348 Q HA 0.111 4.450 4.340 -0.003 0.000 0.202 348 Q C 0.798 176.757 176.000 -0.068 0.000 0.915 348 Q CA 0.357 56.222 55.803 0.104 0.000 0.943 348 Q CB 1.069 29.977 28.738 0.284 0.000 1.064 348 Q HN 0.354 nan 8.270 nan 0.000 0.511 349 G N 0.194 108.951 108.800 -0.072 0.000 2.141 349 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.231 349 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.231 349 G C -0.517 174.208 174.900 -0.291 0.000 0.984 349 G CA -0.377 44.599 45.100 -0.206 0.000 0.660 349 G HN 0.298 nan 8.290 nan 0.000 0.525 350 Y N 0.784 121.120 120.300 0.059 0.000 2.387 350 Y HA 0.576 5.124 4.550 -0.004 0.000 0.336 350 Y C 0.823 176.775 175.900 0.086 0.000 1.067 350 Y CA -1.011 57.136 58.100 0.079 0.000 1.114 350 Y CB 0.994 39.514 38.460 0.100 0.000 1.208 350 Y HN 0.176 nan 8.280 nan 0.000 0.458 351 E N 1.710 122.057 120.200 0.245 0.000 2.384 351 E HA 0.518 4.867 4.350 -0.003 0.000 0.266 351 E C -0.825 175.897 176.600 0.204 0.000 1.012 351 E CA -0.184 56.323 56.400 0.179 0.000 0.901 351 E CB 0.666 30.455 29.700 0.148 0.000 0.967 351 E HN 0.649 nan 8.360 nan 0.000 0.435 352 A N 2.464 125.384 122.820 0.168 0.000 2.513 352 A HA 0.561 4.879 4.320 -0.003 0.000 0.296 352 A C -0.532 177.133 177.584 0.134 0.000 1.052 352 A CA -0.680 51.462 52.037 0.175 0.000 0.714 352 A CB 1.621 20.740 19.000 0.198 0.000 1.279 352 A HN 0.581 nan 8.150 nan 0.000 0.397 353 T N -0.531 114.100 114.554 0.127 0.000 2.787 353 T HA 0.761 5.109 4.350 -0.003 0.000 0.297 353 T C -0.020 174.728 174.700 0.080 0.000 1.221 353 T CA -0.860 61.294 62.100 0.090 0.000 1.006 353 T CB 1.153 70.064 68.868 0.072 0.000 1.328 353 T HN 0.761 nan 8.240 nan 0.000 0.509 354 R N -0.303 120.226 120.500 0.047 0.000 2.574 354 R HA 0.729 5.067 4.340 -0.003 0.000 0.266 354 R C -0.154 176.130 176.300 -0.026 0.000 1.157 354 R CA -0.656 55.454 56.100 0.016 0.000 1.187 354 R CB 0.612 30.915 30.300 0.006 0.000 1.179 354 R HN 0.762 nan 8.270 nan 0.000 0.600 355 T N -0.887 113.606 114.554 -0.101 0.000 2.956 355 T HA 0.139 4.487 4.350 -0.003 0.000 0.312 355 T C 0.402 174.982 174.700 -0.200 0.000 1.151 355 T CA -0.745 61.257 62.100 -0.165 0.000 1.024 355 T CB 0.875 69.555 68.868 -0.314 0.000 1.140 355 T HN 0.842 nan 8.240 nan 0.000 0.473 356 H N 2.759 121.664 119.070 -0.274 0.000 2.546 356 H HA 0.168 4.722 4.556 -0.003 0.000 0.277 356 H C 0.953 176.162 175.328 -0.199 0.000 1.004 356 H CA 1.174 57.064 56.048 -0.264 0.000 1.231 356 H CB -0.306 29.257 29.762 -0.332 0.000 1.382 356 H HN 0.474 nan 8.280 nan 0.000 0.580 357 F N 0.686 120.228 119.950 -0.681 0.000 2.407 357 F HA 0.123 4.648 4.527 -0.003 0.000 0.299 357 F C 0.949 176.637 175.800 -0.187 0.000 1.097 357 F CA 0.863 58.594 58.000 -0.449 0.000 1.422 357 F CB 0.158 38.894 39.000 -0.439 0.000 1.067 357 F HN 0.290 nan 8.300 nan 0.000 0.539 358 S N -0.954 114.664 115.700 -0.136 0.000 2.543 358 S HA 0.312 4.780 4.470 -0.003 0.000 0.274 358 S C -2.187 172.368 174.600 -0.076 0.000 1.149 358 S CA -1.059 57.103 58.200 -0.064 0.000 0.866 358 S CB 1.582 64.743 63.200 -0.064 0.000 1.111 358 S HN -0.189 nan 8.310 nan 0.000 0.457 359 P HA 0.046 nan 4.420 nan 0.000 0.222 359 P C 0.876 178.184 177.300 0.012 0.000 1.153 359 P CA 1.122 64.218 63.100 -0.007 0.000 0.798 359 P CB -0.260 31.441 31.700 0.002 0.000 0.796 360 T N -4.118 110.462 114.554 0.044 0.000 3.129 360 T HA 0.397 4.745 4.350 -0.003 0.000 0.267 360 T C 0.972 175.766 174.700 0.155 0.000 1.018 360 T CA -0.409 61.755 62.100 0.106 0.000 0.903 360 T CB -0.224 68.734 68.868 0.150 0.000 1.067 360 T HN -0.003 nan 8.240 nan 0.000 0.549 361 G N 1.128 109.957 108.800 0.049 0.000 2.420 361 G HA2 0.650 4.608 3.960 -0.003 0.000 0.284 361 G HA3 0.650 4.608 3.960 -0.003 0.000 0.284 361 G C -0.833 174.096 174.900 0.049 0.000 1.177 361 G CA -0.792 44.327 45.100 0.031 0.000 0.841 361 G HN 0.540 nan 8.290 nan 0.000 0.527 362 I N 1.134 121.834 120.570 0.216 0.000 2.478 362 I HA 0.257 4.425 4.170 -0.003 0.000 0.287 362 I C -0.193 176.056 176.117 0.221 0.000 1.042 362 I CA -0.642 60.794 61.300 0.227 0.000 1.067 362 I CB 2.331 40.575 38.000 0.406 0.000 1.233 362 I HN 0.266 nan 8.210 nan 0.000 0.431 363 K N 3.936 124.436 120.400 0.166 0.000 2.201 363 K HA 0.620 4.938 4.320 -0.003 0.000 0.278 363 K C -0.365 176.348 176.600 0.188 0.000 1.027 363 K CA -0.248 56.140 56.287 0.169 0.000 0.909 363 K CB 1.843 34.431 32.500 0.146 0.000 1.062 363 K HN 0.550 nan 8.250 nan 0.000 0.465 364 T N -0.400 114.274 114.554 0.200 0.000 2.885 364 T HA 0.108 4.456 4.350 -0.003 0.000 0.322 364 T C 0.600 175.443 174.700 0.238 0.000 1.387 364 T CA -0.640 61.603 62.100 0.239 0.000 1.041 364 T CB 1.234 70.283 68.868 0.301 0.000 1.287 364 T HN 0.514 nan 8.240 nan 0.000 0.491 365 S N 1.620 117.469 115.700 0.249 0.000 2.527 365 S HA 0.408 4.876 4.470 -0.003 0.000 0.222 365 S C 1.117 175.874 174.600 0.262 0.000 0.985 365 S CA 0.178 58.529 58.200 0.253 0.000 0.921 365 S CB -0.278 63.078 63.200 0.259 0.000 0.772 365 S HN 1.050 nan 8.310 nan 0.000 0.529 366 A N 3.090 126.006 122.820 0.160 0.000 2.445 366 A HA 0.532 4.850 4.320 -0.003 0.000 0.242 366 A C -2.319 175.253 177.584 -0.020 0.000 1.075 366 A CA -1.174 50.733 52.037 -0.217 0.000 0.777 366 A CB -0.461 18.163 19.000 -0.627 0.000 1.013 366 A HN 0.289 nan 8.150 nan 0.000 0.493 367 P HA 0.075 nan 4.420 nan 0.000 0.272 367 P C 0.488 177.737 177.300 -0.085 0.000 1.223 367 P CA -0.121 62.977 63.100 -0.005 0.000 0.784 367 P CB 0.269 31.967 31.700 -0.003 0.000 0.923 368 Y N 2.374 122.534 120.300 -0.234 0.000 2.114 368 Y HA -0.311 4.238 4.550 -0.003 0.000 0.282 368 Y C 1.925 177.656 175.900 -0.281 0.000 1.165 368 Y CA 1.969 59.785 58.100 -0.473 0.000 1.148 368 Y CB -0.361 37.874 38.460 -0.376 0.000 0.972 368 Y HN 0.334 nan 8.280 nan 0.000 0.504 369 E N -0.329 119.754 120.200 -0.196 0.000 2.118 369 E HA -0.166 4.182 4.350 -0.003 0.000 0.195 369 E C 2.457 178.904 176.600 -0.254 0.000 0.992 369 E CA 1.479 57.736 56.400 -0.239 0.000 0.804 369 E CB -0.678 28.980 29.700 -0.071 0.000 0.741 369 E HN 0.464 nan 8.360 nan 0.000 0.458 370 V N 1.007 120.794 119.914 -0.212 0.000 2.427 370 V HA -0.205 3.913 4.120 -0.003 0.000 0.248 370 V C 2.083 178.030 176.094 -0.246 0.000 1.051 370 V CA 1.440 63.609 62.300 -0.218 0.000 1.048 370 V CB -0.567 31.076 31.823 -0.300 0.000 0.666 370 V HN 0.131 nan 8.190 nan 0.000 0.456 371 F N 0.425 120.108 119.950 -0.445 0.000 2.146 371 F HA -0.164 4.361 4.527 -0.003 0.000 0.298 371 F C 2.184 177.738 175.800 -0.410 0.000 1.096 371 F CA 1.569 59.310 58.000 -0.431 0.000 1.275 371 F CB -0.084 38.535 39.000 -0.634 0.000 1.008 371 F HN 0.025 nan 8.300 nan 0.000 0.480 372 I N 0.634 120.943 120.570 -0.434 0.000 2.226 372 I HA -0.278 3.890 4.170 -0.003 0.000 0.245 372 I C 2.397 178.317 176.117 -0.327 0.000 1.100 372 I CA 1.611 62.655 61.300 -0.427 0.000 1.374 372 I CB -1.585 36.111 38.000 -0.507 0.000 1.057 372 I HN 0.321 nan 8.210 nan 0.000 0.413 373 E N 0.471 120.506 120.200 -0.274 0.000 2.153 373 E HA -0.184 4.164 4.350 -0.003 0.000 0.194 373 E C 1.969 178.446 176.600 -0.205 0.000 0.988 373 E CA 1.669 57.951 56.400 -0.196 0.000 0.811 373 E CB 0.174 29.786 29.700 -0.147 0.000 0.746 373 E HN 0.416 nan 8.360 nan 0.000 0.466 374 T N 1.141 115.531 114.554 -0.274 0.000 2.896 374 T HA -0.062 4.286 4.350 -0.003 0.000 0.263 374 T C 1.906 176.418 174.700 -0.313 0.000 1.050 374 T CA 1.167 63.106 62.100 -0.269 0.000 1.140 374 T CB -0.167 68.528 68.868 -0.289 0.000 0.877 374 T HN 0.409 nan 8.240 nan 0.000 0.457 375 I N -1.467 118.836 120.570 -0.446 0.000 2.876 375 I HA 0.230 4.398 4.170 -0.003 0.000 0.264 375 I C 0.412 176.401 176.117 -0.213 0.000 1.204 375 I CA 0.182 61.257 61.300 -0.376 0.000 1.485 375 I CB -0.354 37.343 38.000 -0.505 0.000 1.103 375 I HN -0.119 nan 8.210 nan 0.000 0.446 376 K N 3.628 123.913 120.400 -0.193 0.000 2.437 376 K HA 0.046 4.364 4.320 -0.003 0.000 0.277 376 K C 0.185 176.728 176.600 -0.095 0.000 1.073 376 K CA 0.323 56.535 56.287 -0.125 0.000 1.105 376 K CB 0.511 32.942 32.500 -0.115 0.000 0.881 376 K HN 0.359 nan 8.250 nan 0.000 0.475 377 R N 0.000 120.458 120.500 -0.070 0.000 2.786 377 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 377 R CA 0.000 56.070 56.100 -0.051 0.000 0.921 377 R CB 0.000 30.277 30.300 -0.038 0.000 0.687 377 R HN 0.000 nan 8.270 nan 0.000 0.535