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 1ujq_1_D DATA FIRST_RESID 4 DATA SEQUENCE HSPGQAFRAA LAKENPLQIV GAINANHALL AQRAGYQAIY LSGGGVAAGS DATA SEQUENCE LGLPDLGIST LDDVLTDIRR ITDVCPLPLL VDADIGFGSS AFNVARTVKS DATA SEQUENCE IAKAGAAALH IEDQVXXXXX XXXXXXAIVS KEEMVDRIRA AVDARTDPNF DATA SEQUENCE VIMARTDALA VEGLEAALDR AQAYVDAGAD MLFPEAITEL SMYRRFADVA DATA SEQUENCE QVPILANITE FGATPLFTTD ELRSAHVAMA LYPLSAFRAM NRAAEKVYTV DATA SEQUENCE LRQEGTQKNV IDIMQTRNEL YESINYYQF 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.359 175.328 0.051 0.000 0.993 4 H CA 0.000 56.072 56.048 0.040 0.000 1.023 4 H CB 0.000 29.786 29.762 0.040 0.000 1.292 5 S N 5.111 120.364 115.700 -0.746 0.000 2.775 5 S HA 0.312 4.782 4.470 -0.000 0.000 0.277 5 S C -2.198 172.071 174.600 -0.551 0.000 1.156 5 S CA -1.056 56.851 58.200 -0.490 0.000 1.081 5 S CB 1.224 64.331 63.200 -0.155 0.000 1.054 5 S HN 0.573 nan 8.310 nan 0.000 0.482 6 P HA -0.006 nan 4.420 nan 0.000 0.219 6 P C 1.517 178.843 177.300 0.043 0.000 1.146 6 P CA 1.153 64.222 63.100 -0.051 0.000 0.808 6 P CB -0.183 31.573 31.700 0.092 0.000 0.779 7 G N 0.328 109.148 108.800 0.033 0.000 2.422 7 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 7 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 7 G C 1.662 176.614 174.900 0.086 0.000 1.146 7 G CA 0.428 45.562 45.100 0.056 0.000 0.769 7 G HN 0.321 nan 8.290 nan 0.000 0.547 8 Q N 0.060 119.884 119.800 0.040 0.000 2.083 8 Q HA 0.116 4.456 4.340 -0.000 0.000 0.198 8 Q C 3.031 179.077 176.000 0.076 0.000 0.969 8 Q CA 0.957 56.788 55.803 0.047 0.000 0.838 8 Q CB -0.205 28.544 28.738 0.017 0.000 0.900 8 Q HN 0.454 nan 8.270 nan 0.000 0.436 9 A N 0.647 123.526 122.820 0.098 0.000 1.908 9 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 9 A C 1.851 179.518 177.584 0.138 0.000 1.181 9 A CA 1.172 53.294 52.037 0.142 0.000 0.627 9 A CB -0.728 18.405 19.000 0.222 0.000 0.818 9 A HN 0.412 nan 8.150 nan 0.000 0.445 10 F N 0.490 120.451 119.950 0.018 0.000 2.113 10 F HA -0.117 4.410 4.527 -0.000 0.000 0.297 10 F C 2.440 178.237 175.800 -0.004 0.000 1.103 10 F CA 1.829 59.831 58.000 0.003 0.000 1.248 10 F CB -0.263 38.716 39.000 -0.035 0.000 0.999 10 F HN 0.106 nan 8.300 nan 0.000 0.475 11 R N 0.025 120.581 120.500 0.093 0.000 2.091 11 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 11 R C 2.428 178.690 176.300 -0.064 0.000 1.136 11 R CA 1.298 57.398 56.100 0.001 0.000 0.959 11 R CB -0.879 29.457 30.300 0.059 0.000 0.856 11 R HN 0.388 nan 8.270 nan 0.000 0.437 12 A N 1.274 124.078 122.820 -0.027 0.000 1.877 12 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 12 A C 2.403 179.944 177.584 -0.071 0.000 1.186 12 A CA 1.617 53.637 52.037 -0.029 0.000 0.620 12 A CB -0.739 18.266 19.000 0.008 0.000 0.822 12 A HN 0.395 nan 8.150 nan 0.000 0.443 13 A N -0.387 122.368 122.820 -0.108 0.000 1.892 13 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 13 A C 2.018 179.492 177.584 -0.183 0.000 1.188 13 A CA 1.879 53.832 52.037 -0.140 0.000 0.631 13 A CB -0.672 18.220 19.000 -0.181 0.000 0.822 13 A HN 0.437 nan 8.150 nan 0.000 0.447 14 L N -0.610 120.447 121.223 -0.276 0.000 2.191 14 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 14 L C 2.888 179.682 176.870 -0.127 0.000 1.103 14 L CA 1.536 56.238 54.840 -0.229 0.000 0.769 14 L CB -0.574 41.327 42.059 -0.262 0.000 0.908 14 L HN 0.404 nan 8.230 nan 0.000 0.438 15 A N 0.454 123.215 122.820 -0.099 0.000 1.929 15 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 15 A C 2.165 179.719 177.584 -0.049 0.000 1.176 15 A CA 1.549 53.550 52.037 -0.059 0.000 0.628 15 A CB -0.361 18.614 19.000 -0.042 0.000 0.816 15 A HN 0.537 nan 8.150 nan 0.000 0.444 16 K N -0.451 119.918 120.400 -0.052 0.000 2.404 16 K HA 0.226 4.546 4.320 -0.000 0.000 0.194 16 K C 0.168 176.742 176.600 -0.043 0.000 1.023 16 K CA 0.375 56.638 56.287 -0.039 0.000 1.094 16 K CB 0.254 32.735 32.500 -0.031 0.000 0.841 16 K HN 0.398 nan 8.250 nan 0.000 0.523 17 E N 0.872 121.038 120.200 -0.055 0.000 2.291 17 E HA 0.212 4.562 4.350 -0.000 0.000 0.276 17 E C -1.958 174.607 176.600 -0.057 0.000 0.896 17 E CA -0.711 55.658 56.400 -0.051 0.000 0.774 17 E CB 1.356 31.026 29.700 -0.049 0.000 1.227 17 E HN 0.200 nan 8.360 nan 0.000 0.413 18 N N 4.722 123.395 118.700 -0.046 0.000 2.533 18 N HA 0.418 5.158 4.740 -0.000 0.000 0.289 18 N C -2.943 172.541 175.510 -0.042 0.000 1.103 18 N CA -1.485 51.536 53.050 -0.048 0.000 0.877 18 N CB 1.827 40.291 38.487 -0.038 0.000 1.419 18 N HN 0.194 nan 8.380 nan 0.000 0.517 19 P HA 0.179 nan 4.420 nan 0.000 0.276 19 P C -0.991 176.279 177.300 -0.050 0.000 1.244 19 P CA -0.616 62.443 63.100 -0.069 0.000 0.801 19 P CB 0.653 32.296 31.700 -0.095 0.000 1.006 20 L N 2.347 123.526 121.223 -0.074 0.000 2.313 20 L HA 0.161 4.501 4.340 -0.000 0.000 0.282 20 L C -0.063 176.812 176.870 0.008 0.000 1.092 20 L CA 0.324 55.130 54.840 -0.056 0.000 0.831 20 L CB -0.218 41.758 42.059 -0.139 0.000 1.159 20 L HN 0.281 nan 8.230 nan 0.000 0.442 21 Q N 6.071 125.940 119.800 0.115 0.000 2.293 21 Q HA 0.385 4.725 4.340 -0.000 0.000 0.263 21 Q C -0.987 175.187 176.000 0.290 0.000 1.002 21 Q CA 0.235 56.215 55.803 0.294 0.000 0.910 21 Q CB 1.149 30.150 28.738 0.438 0.000 1.185 21 Q HN 0.630 nan 8.270 nan 0.000 0.401 22 I N 3.603 124.297 120.570 0.206 0.000 2.411 22 I HA 0.262 4.432 4.170 -0.000 0.000 0.284 22 I C -0.219 175.974 176.117 0.126 0.000 1.012 22 I CA -1.030 60.356 61.300 0.143 0.000 1.119 22 I CB 1.369 39.417 38.000 0.081 0.000 1.261 22 I HN 0.292 nan 8.210 nan 0.000 0.448 23 V N 2.618 122.539 119.914 0.011 0.000 2.483 23 V HA 0.818 4.938 4.120 -0.000 0.000 0.295 23 V C 0.610 176.738 176.094 0.056 0.000 1.035 23 V CA -0.475 61.797 62.300 -0.047 0.000 0.896 23 V CB 1.222 32.758 31.823 -0.477 0.000 0.986 23 V HN 0.748 nan 8.190 nan 0.000 0.447 24 G N 2.594 111.486 108.800 0.153 0.000 2.483 24 G HA2 0.571 4.531 3.960 -0.000 0.000 0.248 24 G HA3 0.571 4.531 3.960 -0.000 0.000 0.248 24 G C -0.099 174.875 174.900 0.124 0.000 1.248 24 G CA -0.047 45.189 45.100 0.227 0.000 0.838 24 G HN 1.778 nan 8.290 nan 0.000 0.566 25 A N 2.014 124.894 122.820 0.100 0.000 2.340 25 A HA 0.521 4.841 4.320 -0.000 0.000 0.297 25 A C 0.735 178.343 177.584 0.041 0.000 1.195 25 A CA -0.623 51.477 52.037 0.104 0.000 0.769 25 A CB 1.210 20.267 19.000 0.094 0.000 1.163 25 A HN 0.677 nan 8.150 nan 0.000 0.472 26 I N 1.769 122.360 120.570 0.035 0.000 2.614 26 I HA -0.067 4.103 4.170 -0.000 0.000 0.258 26 I C 0.579 176.628 176.117 -0.114 0.000 1.189 26 I CA 1.515 62.755 61.300 -0.100 0.000 1.462 26 I CB -0.400 37.537 38.000 -0.105 0.000 1.092 26 I HN 0.867 nan 8.210 nan 0.000 0.442 27 N N -2.134 116.513 118.700 -0.088 0.000 3.106 27 N HA 0.405 5.145 4.740 -0.000 0.000 0.253 27 N C 0.375 175.878 175.510 -0.012 0.000 1.506 27 N CA -0.152 52.853 53.050 -0.076 0.000 0.876 27 N CB 0.336 38.750 38.487 -0.121 0.000 1.452 27 N HN -0.198 nan 8.380 nan 0.000 0.542 28 A N 0.023 122.841 122.820 -0.004 0.000 1.940 28 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 28 A C 1.806 179.428 177.584 0.063 0.000 1.176 28 A CA 1.892 53.946 52.037 0.028 0.000 0.631 28 A CB -1.123 17.887 19.000 0.016 0.000 0.814 28 A HN 0.790 nan 8.150 nan 0.000 0.446 29 N N -0.514 118.223 118.700 0.063 0.000 2.043 29 N HA -0.228 4.512 4.740 -0.000 0.000 0.193 29 N C 1.579 177.231 175.510 0.238 0.000 1.037 29 N CA 1.968 55.096 53.050 0.130 0.000 0.851 29 N CB -0.456 38.110 38.487 0.131 0.000 1.027 29 N HN 0.574 nan 8.380 nan 0.000 0.422 30 H N 0.328 119.426 119.070 0.046 0.000 2.491 30 H HA 0.123 4.679 4.556 -0.000 0.000 0.290 30 H C 1.855 177.210 175.328 0.046 0.000 1.050 30 H CA 0.906 56.983 56.048 0.049 0.000 1.309 30 H CB -0.438 29.357 29.762 0.054 0.000 1.392 30 H HN 0.397 nan 8.280 nan 0.000 0.554 31 A N 0.427 123.347 122.820 0.165 0.000 1.898 31 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 31 A C 2.401 180.050 177.584 0.109 0.000 1.181 31 A CA 0.935 53.040 52.037 0.114 0.000 0.620 31 A CB -0.668 18.386 19.000 0.089 0.000 0.819 31 A HN 0.343 nan 8.150 nan 0.000 0.442 32 L N -0.566 120.724 121.223 0.110 0.000 2.141 32 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 32 L C 2.508 179.438 176.870 0.101 0.000 1.094 32 L CA 0.712 55.614 54.840 0.103 0.000 0.763 32 L CB -0.467 41.652 42.059 0.101 0.000 0.908 32 L HN 0.374 nan 8.230 nan 0.000 0.437 33 L N -0.456 120.823 121.223 0.094 0.000 2.027 33 L HA -0.177 4.163 4.340 -0.000 0.000 0.206 33 L C 2.914 179.836 176.870 0.087 0.000 1.074 33 L CA 1.207 56.084 54.840 0.062 0.000 0.745 33 L CB -0.698 41.352 42.059 -0.015 0.000 0.898 33 L HN 0.235 nan 8.230 nan 0.000 0.433 34 A N -0.453 122.422 122.820 0.091 0.000 1.908 34 A HA -0.312 4.008 4.320 -0.000 0.000 0.218 34 A C 2.235 179.970 177.584 0.252 0.000 1.181 34 A CA 2.061 54.190 52.037 0.152 0.000 0.627 34 A CB -0.639 18.373 19.000 0.021 0.000 0.818 34 A HN 0.524 nan 8.150 nan 0.000 0.445 35 Q N -0.485 119.414 119.800 0.165 0.000 2.084 35 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 35 Q C 2.238 178.308 176.000 0.116 0.000 0.978 35 Q CA 1.709 57.599 55.803 0.145 0.000 0.844 35 Q CB -0.115 28.691 28.738 0.112 0.000 0.898 35 Q HN 0.684 nan 8.270 nan 0.000 0.426 36 R N -0.298 120.263 120.500 0.103 0.000 2.120 36 R HA -0.054 4.286 4.340 -0.000 0.000 0.234 36 R C 2.146 178.484 176.300 0.063 0.000 1.123 36 R CA 0.978 57.123 56.100 0.075 0.000 0.975 36 R CB -0.263 30.081 30.300 0.072 0.000 0.866 36 R HN 0.264 nan 8.270 nan 0.000 0.446 37 A N 0.037 122.917 122.820 0.100 0.000 2.209 37 A HA 0.113 4.433 4.320 -0.000 0.000 0.212 37 A C 1.567 179.117 177.584 -0.057 0.000 1.158 37 A CA 1.131 53.210 52.037 0.070 0.000 0.742 37 A CB -0.223 18.907 19.000 0.217 0.000 0.790 37 A HN 0.492 nan 8.150 nan 0.000 0.472 38 G N -2.950 105.841 108.800 -0.014 0.000 2.179 38 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 38 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 38 G C 0.072 174.902 174.900 -0.118 0.000 0.990 38 G CA 0.044 45.088 45.100 -0.093 0.000 0.646 38 G HN 0.412 nan 8.290 nan 0.000 0.517 39 Y N 0.909 121.220 120.300 0.018 0.000 2.578 39 Y HA 0.325 4.875 4.550 -0.000 0.000 0.339 39 Y C 1.814 177.736 175.900 0.036 0.000 1.231 39 Y CA 0.699 58.816 58.100 0.028 0.000 1.461 39 Y CB 0.599 39.086 38.460 0.045 0.000 1.323 39 Y HN 0.071 nan 8.280 nan 0.000 0.590 40 Q N 1.278 121.185 119.800 0.180 0.000 2.352 40 Q HA 0.386 4.726 4.340 -0.000 0.000 0.212 40 Q C -0.231 175.848 176.000 0.132 0.000 0.888 40 Q CA 0.284 56.153 55.803 0.110 0.000 0.934 40 Q CB 0.842 29.604 28.738 0.040 0.000 1.093 40 Q HN 0.640 nan 8.270 nan 0.000 0.523 41 A N 0.935 123.863 122.820 0.181 0.000 2.547 41 A HA 0.703 5.023 4.320 -0.000 0.000 0.297 41 A C -0.727 176.987 177.584 0.217 0.000 1.056 41 A CA -0.789 51.378 52.037 0.215 0.000 0.688 41 A CB 1.136 20.261 19.000 0.208 0.000 1.282 41 A HN 0.189 nan 8.150 nan 0.000 0.400 42 I N -1.620 119.081 120.570 0.218 0.000 3.170 42 I HA 0.880 5.050 4.170 -0.000 0.000 0.312 42 I C -0.922 175.343 176.117 0.247 0.000 1.085 42 I CA -1.126 60.281 61.300 0.179 0.000 0.999 42 I CB 2.020 40.095 38.000 0.125 0.000 1.233 42 I HN 0.697 nan 8.210 nan 0.000 0.467 43 Y N 2.099 122.429 120.300 0.050 0.000 2.512 43 Y HA 0.681 5.231 4.550 -0.000 0.000 0.348 43 Y C -1.759 174.153 175.900 0.020 0.000 0.990 43 Y CA -1.228 56.895 58.100 0.039 0.000 1.033 43 Y CB 2.131 40.624 38.460 0.055 0.000 1.259 43 Y HN 0.621 nan 8.280 nan 0.000 0.461 44 L N 5.337 126.220 121.223 -0.567 0.000 2.301 44 L HA 0.490 4.830 4.340 -0.000 0.000 0.278 44 L C -0.502 175.879 176.870 -0.815 0.000 1.022 44 L CA -0.128 54.423 54.840 -0.483 0.000 0.854 44 L CB 0.804 42.688 42.059 -0.292 0.000 1.226 44 L HN 0.614 nan 8.230 nan 0.000 0.429 45 S N 2.731 118.106 115.700 -0.540 0.000 2.531 45 S HA 0.362 4.832 4.470 -0.000 0.000 0.279 45 S C 1.448 175.956 174.600 -0.153 0.000 1.305 45 S CA 0.212 58.254 58.200 -0.263 0.000 1.058 45 S CB 1.116 64.368 63.200 0.087 0.000 0.899 45 S HN 0.880 nan 8.310 nan 0.000 0.493 46 G N 3.921 112.688 108.800 -0.055 0.000 2.402 46 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.216 46 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.216 46 G C 1.381 176.291 174.900 0.017 0.000 1.162 46 G CA 0.570 45.672 45.100 0.003 0.000 0.777 46 G HN 0.920 nan 8.290 nan 0.000 0.539 47 G N 0.694 109.521 108.800 0.045 0.000 2.432 47 G HA2 0.075 4.035 3.960 -0.000 0.000 0.219 47 G HA3 0.075 4.035 3.960 -0.000 0.000 0.219 47 G C 1.693 176.579 174.900 -0.023 0.000 1.135 47 G CA 1.328 46.455 45.100 0.045 0.000 0.767 47 G HN 0.574 nan 8.290 nan 0.000 0.550 48 G N 0.237 108.975 108.800 -0.103 0.000 2.403 48 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.216 48 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.216 48 G C 1.717 176.450 174.900 -0.278 0.000 1.154 48 G CA 0.979 45.886 45.100 -0.322 0.000 0.784 48 G HN 0.298 nan 8.290 nan 0.000 0.538 49 V N 1.438 121.256 119.914 -0.161 0.000 2.343 49 V HA -0.112 4.008 4.120 -0.000 0.000 0.247 49 V C 3.260 179.306 176.094 -0.080 0.000 1.051 49 V CA 2.008 64.236 62.300 -0.121 0.000 1.036 49 V CB -0.651 31.120 31.823 -0.087 0.000 0.654 49 V HN 0.468 nan 8.190 nan 0.000 0.451 50 A N -0.007 122.787 122.820 -0.045 0.000 1.841 50 A HA -0.052 4.268 4.320 -0.000 0.000 0.214 50 A C 2.424 180.014 177.584 0.009 0.000 1.195 50 A CA 2.011 54.044 52.037 -0.007 0.000 0.611 50 A CB -0.942 18.072 19.000 0.024 0.000 0.835 50 A HN 0.535 nan 8.150 nan 0.000 0.443 51 A N -0.820 122.011 122.820 0.019 0.000 1.898 51 A HA 0.178 4.498 4.320 -0.000 0.000 0.216 51 A C 2.334 180.007 177.584 0.147 0.000 1.181 51 A CA 2.042 54.144 52.037 0.108 0.000 0.620 51 A CB -1.223 17.900 19.000 0.205 0.000 0.819 51 A HN 0.681 nan 8.150 nan 0.000 0.442 52 G N -1.417 107.365 108.800 -0.030 0.000 2.439 52 G HA2 0.026 3.986 3.960 -0.000 0.000 0.212 52 G HA3 0.026 3.986 3.960 -0.000 0.000 0.212 52 G C 1.794 176.706 174.900 0.020 0.000 1.199 52 G CA 1.030 46.141 45.100 0.019 0.000 0.807 52 G HN 0.455 nan 8.290 nan 0.000 0.537 53 S N 0.354 116.023 115.700 -0.052 0.000 2.402 53 S HA 0.082 4.552 4.470 -0.000 0.000 0.229 53 S C 2.055 176.649 174.600 -0.011 0.000 1.021 53 S CA 0.728 58.907 58.200 -0.034 0.000 0.974 53 S CB -0.101 63.062 63.200 -0.061 0.000 0.800 53 S HN 0.257 nan 8.310 nan 0.000 0.484 54 L N -0.341 120.879 121.223 -0.005 0.000 2.701 54 L HA 0.344 4.684 4.340 -0.000 0.000 0.238 54 L C 1.407 178.292 176.870 0.024 0.000 1.106 54 L CA 0.235 55.077 54.840 0.003 0.000 0.898 54 L CB -0.254 41.801 42.059 -0.007 0.000 1.188 54 L HN 0.393 nan 8.230 nan 0.000 0.508 55 G N 1.762 110.591 108.800 0.048 0.000 2.249 55 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.273 55 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.273 55 G C -0.177 174.755 174.900 0.053 0.000 1.036 55 G CA 0.268 45.407 45.100 0.065 0.000 0.824 55 G HN 0.230 nan 8.290 nan 0.000 0.504 56 L N 0.260 121.513 121.223 0.050 0.000 2.354 56 L HA 0.605 4.945 4.340 -0.000 0.000 0.264 56 L C -1.742 175.160 176.870 0.054 0.000 1.008 56 L CA -2.633 52.233 54.840 0.043 0.000 0.819 56 L CB 2.411 44.487 42.059 0.029 0.000 1.339 56 L HN -0.074 nan 8.230 nan 0.000 0.420 57 P HA -0.014 nan 4.420 nan 0.000 0.272 57 P C -0.900 176.433 177.300 0.055 0.000 1.240 57 P CA -0.245 62.889 63.100 0.058 0.000 0.791 57 P CB 0.734 32.463 31.700 0.048 0.000 0.978 58 D N 1.062 121.499 120.400 0.061 0.000 2.767 58 D HA 0.115 4.755 4.640 -0.000 0.000 0.231 58 D C -0.068 176.263 176.300 0.051 0.000 1.105 58 D CA 0.111 54.147 54.000 0.060 0.000 1.024 58 D CB -1.159 39.682 40.800 0.067 0.000 1.123 58 D HN 0.023 nan 8.370 nan 0.000 0.470 59 L N 0.558 121.809 121.223 0.048 0.000 3.062 59 L HA 0.377 4.717 4.340 -0.000 0.000 0.255 59 L C 1.527 178.424 176.870 0.046 0.000 1.274 59 L CA -0.226 54.639 54.840 0.040 0.000 1.047 59 L CB 0.227 42.306 42.059 0.034 0.000 1.402 59 L HN 0.373 nan 8.230 nan 0.000 0.550 60 G N -0.048 108.790 108.800 0.063 0.000 2.221 60 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.265 60 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.265 60 G C 0.939 175.888 174.900 0.081 0.000 1.041 60 G CA 0.810 45.963 45.100 0.089 0.000 0.807 60 G HN 0.452 nan 8.290 nan 0.000 0.502 61 I N 0.606 121.212 120.570 0.060 0.000 3.081 61 I HA 0.075 4.245 4.170 -0.000 0.000 0.274 61 I C 1.964 178.091 176.117 0.016 0.000 1.178 61 I CA 0.746 62.067 61.300 0.034 0.000 1.460 61 I CB -0.183 37.831 38.000 0.024 0.000 1.137 61 I HN 0.435 nan 8.210 nan 0.000 0.443 62 S N 1.451 117.165 115.700 0.023 0.000 2.576 62 S HA 0.233 4.703 4.470 -0.000 0.000 0.272 62 S C 0.289 174.827 174.600 -0.103 0.000 1.352 62 S CA -0.374 57.809 58.200 -0.029 0.000 1.021 62 S CB 0.646 63.841 63.200 -0.008 0.000 0.887 62 S HN 0.371 nan 8.310 nan 0.000 0.542 63 T N -0.841 113.573 114.554 -0.232 0.000 2.926 63 T HA 0.508 4.858 4.350 -0.000 0.000 0.289 63 T C 0.796 175.075 174.700 -0.702 0.000 1.054 63 T CA -0.825 61.024 62.100 -0.418 0.000 1.015 63 T CB 1.056 69.780 68.868 -0.241 0.000 1.167 63 T HN 0.513 nan 8.240 nan 0.000 0.526 64 L N 0.977 121.639 121.223 -0.935 0.000 2.043 64 L HA -0.018 4.322 4.340 -0.000 0.000 0.212 64 L C 2.075 178.727 176.870 -0.363 0.000 1.075 64 L CA 2.522 56.892 54.840 -0.784 0.000 0.752 64 L CB -1.149 40.647 42.059 -0.440 0.000 0.891 64 L HN 0.992 nan 8.230 nan 0.000 0.432 65 D N -1.196 119.046 120.400 -0.263 0.000 2.144 65 D HA -0.225 4.415 4.640 -0.000 0.000 0.199 65 D C 1.682 177.894 176.300 -0.147 0.000 0.984 65 D CA 1.422 55.326 54.000 -0.160 0.000 0.834 65 D CB -0.030 40.699 40.800 -0.120 0.000 0.955 65 D HN 0.462 nan 8.370 nan 0.000 0.465 66 D N -0.255 120.041 120.400 -0.172 0.000 2.117 66 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 66 D C 2.300 178.525 176.300 -0.124 0.000 0.987 66 D CA 0.813 54.734 54.000 -0.132 0.000 0.829 66 D CB -0.191 40.531 40.800 -0.130 0.000 0.961 66 D HN 0.207 nan 8.370 nan 0.000 0.460 67 V N 1.465 121.283 119.914 -0.159 0.000 2.307 67 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 67 V C 2.708 178.749 176.094 -0.088 0.000 1.045 67 V CA 1.057 63.289 62.300 -0.114 0.000 1.024 67 V CB -0.504 31.261 31.823 -0.098 0.000 0.651 67 V HN 0.183 nan 8.190 nan 0.000 0.449 68 L N -0.315 120.852 121.223 -0.093 0.000 2.079 68 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 68 L C 2.621 179.458 176.870 -0.054 0.000 1.081 68 L CA 1.848 56.650 54.840 -0.064 0.000 0.752 68 L CB -1.088 40.932 42.059 -0.065 0.000 0.896 68 L HN 0.357 nan 8.230 nan 0.000 0.433 69 T N -0.775 113.741 114.554 -0.063 0.000 2.708 69 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 69 T C 1.455 176.128 174.700 -0.045 0.000 1.037 69 T CA 1.642 63.712 62.100 -0.050 0.000 1.146 69 T CB -0.217 68.619 68.868 -0.054 0.000 0.865 69 T HN 0.312 nan 8.240 nan 0.000 0.435 70 D N 0.758 121.124 120.400 -0.056 0.000 2.144 70 D HA 0.017 4.657 4.640 -0.000 0.000 0.199 70 D C 2.044 178.319 176.300 -0.042 0.000 0.984 70 D CA 0.581 54.549 54.000 -0.054 0.000 0.834 70 D CB -0.345 40.411 40.800 -0.073 0.000 0.955 70 D HN 0.380 nan 8.370 nan 0.000 0.465 71 I N 0.685 121.230 120.570 -0.041 0.000 2.179 71 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 71 I C 2.466 178.579 176.117 -0.007 0.000 1.088 71 I CA 1.067 62.352 61.300 -0.025 0.000 1.357 71 I CB -0.159 37.828 38.000 -0.020 0.000 1.051 71 I HN -0.055 nan 8.210 nan 0.000 0.409 72 R N 0.563 121.056 120.500 -0.011 0.000 2.073 72 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 72 R C 2.474 178.775 176.300 0.002 0.000 1.134 72 R CA 1.271 57.370 56.100 -0.002 0.000 0.952 72 R CB -0.406 29.889 30.300 -0.009 0.000 0.850 72 R HN 0.377 nan 8.270 nan 0.000 0.433 73 R N 0.516 121.012 120.500 -0.007 0.000 2.080 73 R HA -0.117 4.223 4.340 -0.000 0.000 0.236 73 R C 2.379 178.684 176.300 0.007 0.000 1.137 73 R CA 1.593 57.690 56.100 -0.004 0.000 0.943 73 R CB -0.444 29.847 30.300 -0.016 0.000 0.846 73 R HN 0.218 nan 8.270 nan 0.000 0.431 74 I N 0.259 120.833 120.570 0.006 0.000 2.133 74 I HA -0.264 3.906 4.170 -0.000 0.000 0.238 74 I C 2.598 178.738 176.117 0.037 0.000 1.074 74 I CA 1.825 63.138 61.300 0.022 0.000 1.342 74 I CB -0.696 37.313 38.000 0.015 0.000 1.053 74 I HN 0.342 nan 8.210 nan 0.000 0.404 75 T N -2.513 112.064 114.554 0.038 0.000 3.007 75 T HA -0.133 4.216 4.350 -0.000 0.000 0.270 75 T C 1.319 176.050 174.700 0.052 0.000 1.107 75 T CA 1.183 63.316 62.100 0.054 0.000 1.118 75 T CB -0.408 68.496 68.868 0.060 0.000 0.889 75 T HN 0.186 nan 8.240 nan 0.000 0.506 76 D N 0.292 120.716 120.400 0.040 0.000 2.277 76 D HA 0.073 4.713 4.640 -0.000 0.000 0.208 76 D C 1.891 178.219 176.300 0.047 0.000 0.962 76 D CA 0.351 54.374 54.000 0.039 0.000 0.865 76 D CB 0.228 41.045 40.800 0.028 0.000 0.939 76 D HN 0.392 nan 8.370 nan 0.000 0.510 77 V N -1.008 118.937 119.914 0.051 0.000 3.572 77 V HA 0.201 4.321 4.120 -0.000 0.000 0.260 77 V C -0.073 176.061 176.094 0.068 0.000 1.324 77 V CA 0.060 62.398 62.300 0.064 0.000 1.068 77 V CB 1.060 32.920 31.823 0.061 0.000 0.837 77 V HN 0.189 nan 8.190 nan 0.000 0.450 78 C N 3.448 122.787 119.300 0.065 0.000 2.298 78 C HA 0.619 5.079 4.460 -0.000 0.000 0.323 78 C C -0.839 174.194 174.990 0.071 0.000 1.284 78 C CA -1.349 57.711 59.018 0.071 0.000 1.577 78 C CB 1.382 29.169 27.740 0.078 0.000 2.249 78 C HN 0.468 nan 8.230 nan 0.000 0.497 79 P HA 0.033 nan 4.420 nan 0.000 0.236 79 P C 0.319 177.680 177.300 0.103 0.000 1.177 79 P CA 0.462 63.595 63.100 0.056 0.000 0.773 79 P CB 0.091 31.790 31.700 -0.003 0.000 0.878 80 L N 2.993 124.281 121.223 0.109 0.000 2.514 80 L HA 0.102 4.442 4.340 -0.000 0.000 0.280 80 L C -1.597 175.373 176.870 0.166 0.000 1.223 80 L CA -1.600 53.322 54.840 0.137 0.000 0.864 80 L CB -0.548 41.594 42.059 0.137 0.000 1.118 80 L HN -0.055 nan 8.230 nan 0.000 0.494 81 P HA 0.045 nan 4.420 nan 0.000 0.267 81 P C -0.859 176.568 177.300 0.211 0.000 1.209 81 P CA -0.318 62.924 63.100 0.236 0.000 0.763 81 P CB 1.156 33.065 31.700 0.349 0.000 0.816 82 L N 5.373 126.661 121.223 0.108 0.000 2.296 82 L HA 0.406 4.746 4.340 -0.000 0.000 0.286 82 L C -0.723 176.102 176.870 -0.075 0.000 1.023 82 L CA -0.943 53.929 54.840 0.054 0.000 0.812 82 L CB 1.104 43.185 42.059 0.038 0.000 1.223 82 L HN 0.205 nan 8.230 nan 0.000 0.421 83 L N 6.642 127.838 121.223 -0.046 0.000 2.276 83 L HA 0.607 4.947 4.340 -0.000 0.000 0.286 83 L C -0.952 175.865 176.870 -0.089 0.000 1.061 83 L CA 0.056 54.817 54.840 -0.132 0.000 0.807 83 L CB 1.350 43.445 42.059 0.061 0.000 1.177 83 L HN 0.421 nan 8.230 nan 0.000 0.429 84 V N 4.140 123.940 119.914 -0.190 0.000 2.581 84 V HA 0.333 4.453 4.120 -0.000 0.000 0.303 84 V C -0.527 175.303 176.094 -0.439 0.000 1.041 84 V CA -0.749 61.379 62.300 -0.286 0.000 0.907 84 V CB 1.705 33.435 31.823 -0.154 0.000 0.994 84 V HN 0.771 nan 8.190 nan 0.000 0.442 85 D N 3.555 123.640 120.400 -0.526 0.000 2.365 85 D HA 0.406 5.046 4.640 -0.000 0.000 0.237 85 D C 0.500 176.629 176.300 -0.286 0.000 1.190 85 D CA -0.061 53.592 54.000 -0.579 0.000 0.867 85 D CB 1.652 42.337 40.800 -0.191 0.000 1.050 85 D HN 0.614 nan 8.370 nan 0.000 0.491 86 A N 3.096 125.738 122.820 -0.297 0.000 2.390 86 A HA 0.461 4.781 4.320 -0.000 0.000 0.232 86 A C 1.168 178.530 177.584 -0.370 0.000 1.233 86 A CA 0.994 52.938 52.037 -0.154 0.000 0.907 86 A CB -0.922 18.033 19.000 -0.075 0.000 0.967 86 A HN 0.830 nan 8.150 nan 0.000 0.512 87 D N 0.077 120.306 120.400 -0.285 0.000 3.393 87 D HA -0.306 4.334 4.640 -0.000 0.000 0.178 87 D C 0.958 177.077 176.300 -0.302 0.000 1.201 87 D CA 1.883 55.681 54.000 -0.337 0.000 1.086 87 D CB -1.798 nan 40.800 nan 0.000 0.568 87 D HN 1.199 nan 8.370 nan 0.000 0.637 88 I N -2.113 118.240 120.570 -0.361 0.000 3.812 88 I HA 0.576 4.746 4.170 -0.000 0.000 0.320 88 I C 2.032 178.013 176.117 -0.227 0.000 1.276 88 I CA 1.258 62.417 61.300 -0.236 0.000 1.164 88 I CB 0.073 37.964 38.000 -0.183 0.000 1.009 88 I HN 2.034 nan 8.210 nan 0.000 0.431 89 G N 0.860 109.467 108.800 -0.321 0.000 2.179 89 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.220 89 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.220 89 G C 0.299 175.182 174.900 -0.028 0.000 0.990 89 G CA -0.070 44.935 45.100 -0.157 0.000 0.646 89 G HN 0.310 nan 8.290 nan 0.000 0.517 90 F N -1.648 118.279 119.950 -0.038 0.000 2.896 90 F HA -0.283 4.244 4.527 0.000 0.000 0.368 90 F C 2.031 177.810 175.800 -0.035 0.000 0.642 90 F CA 2.283 60.263 58.000 -0.033 0.000 0.998 90 F CB -1.484 37.498 39.000 -0.029 0.000 1.517 90 F HN 0.919 nan 8.300 nan 0.000 0.302 91 G N -2.484 106.365 108.800 0.082 0.000 3.392 91 G HA2 0.502 4.462 3.960 -0.000 0.000 0.188 91 G HA3 0.502 4.462 3.960 -0.000 0.000 0.188 91 G C 0.812 175.683 174.900 -0.049 0.000 1.485 91 G CA 0.725 45.835 45.100 0.016 0.000 0.943 91 G HN 0.357 nan 8.290 nan 0.000 0.627 92 S N -2.359 113.270 115.700 -0.118 0.000 3.897 92 S HA 0.117 4.587 4.470 -0.000 0.000 0.214 92 S C 0.984 175.457 174.600 -0.211 0.000 1.102 92 S CA 0.958 59.077 58.200 -0.135 0.000 1.116 92 S CB -0.869 62.270 63.200 -0.100 0.000 1.288 92 S HN 1.112 nan 8.310 nan 0.000 0.458 93 S N 1.621 117.099 115.700 -0.371 0.000 2.655 93 S HA 0.772 5.242 4.470 -0.000 0.000 0.265 93 S C 1.508 175.801 174.600 -0.511 0.000 1.240 93 S CA 0.064 57.943 58.200 -0.536 0.000 0.986 93 S CB 0.870 63.452 63.200 -1.031 0.000 0.985 93 S HN 0.833 nan 8.310 nan 0.000 0.562 94 A N 1.026 123.614 122.820 -0.387 0.000 1.892 94 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 94 A C 1.827 179.335 177.584 -0.126 0.000 1.188 94 A CA 1.935 53.867 52.037 -0.176 0.000 0.631 94 A CB -1.446 17.530 19.000 -0.039 0.000 0.822 94 A HN 1.091 nan 8.150 nan 0.000 0.447 95 F N -0.074 119.875 119.950 -0.001 0.000 2.451 95 F HA -0.013 4.514 4.527 0.000 0.000 0.299 95 F C 1.635 177.435 175.800 0.001 0.000 1.101 95 F CA 0.940 58.938 58.000 -0.002 0.000 1.436 95 F CB -1.064 37.934 39.000 -0.003 0.000 1.074 95 F HN 0.216 nan 8.300 nan 0.000 0.553 96 N N 1.036 119.626 118.700 -0.183 0.000 2.173 96 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 96 N C 1.887 177.387 175.510 -0.016 0.000 1.025 96 N CA 1.164 54.179 53.050 -0.058 0.000 0.852 96 N CB -0.178 38.215 38.487 -0.156 0.000 0.998 96 N HN 0.129 nan 8.380 nan 0.000 0.427 97 V N 1.707 121.584 119.914 -0.061 0.000 2.332 97 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 97 V C 2.361 178.455 176.094 0.000 0.000 1.055 97 V CA 1.946 64.227 62.300 -0.032 0.000 1.038 97 V CB -0.851 30.939 31.823 -0.054 0.000 0.651 97 V HN 0.332 nan 8.190 nan 0.000 0.450 98 A N 0.408 123.236 122.820 0.013 0.000 1.858 98 A HA -0.270 4.050 4.320 -0.000 0.000 0.216 98 A C 2.393 179.990 177.584 0.021 0.000 1.190 98 A CA 2.156 54.207 52.037 0.023 0.000 0.617 98 A CB -0.598 18.432 19.000 0.050 0.000 0.827 98 A HN 0.520 nan 8.150 nan 0.000 0.443 99 R N -0.857 119.673 120.500 0.050 0.000 2.105 99 R HA -0.124 4.216 4.340 -0.000 0.000 0.239 99 R C 2.071 178.385 176.300 0.023 0.000 1.135 99 R CA 2.179 58.303 56.100 0.040 0.000 0.967 99 R CB -0.715 29.628 30.300 0.072 0.000 0.861 99 R HN 0.461 nan 8.270 nan 0.000 0.442 100 T N 0.196 114.774 114.554 0.040 0.000 2.701 100 T HA -0.087 4.263 4.350 -0.000 0.000 0.263 100 T C 1.811 176.527 174.700 0.026 0.000 1.040 100 T CA 1.517 63.651 62.100 0.057 0.000 1.147 100 T CB -0.159 68.770 68.868 0.103 0.000 0.865 100 T HN 0.051 nan 8.240 nan 0.000 0.426 101 V N 1.598 121.515 119.914 0.006 0.000 2.295 101 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 101 V C 2.440 178.454 176.094 -0.133 0.000 1.049 101 V CA 1.639 63.922 62.300 -0.029 0.000 1.024 101 V CB -0.507 31.306 31.823 -0.016 0.000 0.648 101 V HN 0.483 nan 8.190 nan 0.000 0.447 102 K N -0.007 120.327 120.400 -0.110 0.000 2.057 102 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 102 K C 2.434 178.962 176.600 -0.120 0.000 1.049 102 K CA 1.750 57.954 56.287 -0.139 0.000 0.931 102 K CB -0.372 32.080 32.500 -0.080 0.000 0.714 102 K HN 0.363 nan 8.250 nan 0.000 0.440 103 S N 1.355 117.015 115.700 -0.067 0.000 2.356 103 S HA -0.107 4.363 4.470 -0.000 0.000 0.223 103 S C 2.006 176.574 174.600 -0.053 0.000 1.032 103 S CA 1.121 59.291 58.200 -0.050 0.000 1.005 103 S CB -0.242 62.942 63.200 -0.026 0.000 0.867 103 S HN 0.203 nan 8.310 nan 0.000 0.449 104 I N 1.507 122.052 120.570 -0.042 0.000 2.226 104 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 104 I C 2.680 178.774 176.117 -0.038 0.000 1.100 104 I CA 1.090 62.384 61.300 -0.010 0.000 1.374 104 I CB -0.518 37.512 38.000 0.051 0.000 1.057 104 I HN 0.273 nan 8.210 nan 0.000 0.413 105 A N 0.737 123.437 122.820 -0.200 0.000 1.858 105 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 105 A C 2.378 179.876 177.584 -0.143 0.000 1.190 105 A CA 1.889 53.722 52.037 -0.340 0.000 0.617 105 A CB -0.568 17.979 19.000 -0.755 0.000 0.827 105 A HN 0.310 nan 8.150 nan 0.000 0.443 106 K N -0.319 120.005 120.400 -0.127 0.000 2.103 106 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 106 K C 2.006 178.587 176.600 -0.032 0.000 1.048 106 K CA 1.208 57.454 56.287 -0.070 0.000 0.930 106 K CB -0.312 32.150 32.500 -0.063 0.000 0.716 106 K HN 0.394 nan 8.250 nan 0.000 0.444 107 A N -0.214 122.590 122.820 -0.027 0.000 2.070 107 A HA 0.001 4.321 4.320 -0.000 0.000 0.220 107 A C 1.569 179.162 177.584 0.014 0.000 1.159 107 A CA 1.680 53.712 52.037 -0.009 0.000 0.656 107 A CB -0.419 18.574 19.000 -0.012 0.000 0.800 107 A HN 0.603 nan 8.150 nan 0.000 0.453 108 G N -3.146 105.672 108.800 0.030 0.000 2.227 108 G HA2 0.251 4.211 3.960 -0.000 0.000 0.168 108 G HA3 0.251 4.211 3.960 -0.000 0.000 0.168 108 G C 0.400 175.360 174.900 0.100 0.000 1.006 108 G CA 0.177 45.316 45.100 0.064 0.000 0.684 108 G HN 1.414 nan 8.290 nan 0.000 0.489 109 A N 0.206 123.098 122.820 0.120 0.000 2.386 109 A HA 0.791 5.111 4.320 -0.000 0.000 0.246 109 A C 1.576 179.306 177.584 0.244 0.000 1.089 109 A CA 1.104 53.231 52.037 0.151 0.000 0.790 109 A CB 0.665 19.762 19.000 0.162 0.000 1.042 109 A HN 1.664 nan 8.150 nan 0.000 0.497 110 A N 0.045 122.886 122.820 0.036 0.000 2.108 110 A HA 0.639 4.959 4.320 -0.000 0.000 0.206 110 A C 0.922 178.105 177.584 -0.668 0.000 1.212 110 A CA 1.320 53.298 52.037 -0.098 0.000 0.843 110 A CB -0.172 18.801 19.000 -0.046 0.000 0.902 110 A HN 2.299 nan 8.150 nan 0.000 0.477 111 A N -0.968 121.385 122.820 -0.778 0.000 2.610 111 A HA 0.679 4.999 4.320 -0.000 0.000 0.291 111 A C -1.521 175.728 177.584 -0.558 0.000 1.086 111 A CA -0.208 51.191 52.037 -1.063 0.000 0.677 111 A CB 0.670 18.985 19.000 -1.142 0.000 1.278 111 A HN 1.363 nan 8.150 nan 0.000 0.414 112 L N -1.730 119.256 121.223 -0.395 0.000 2.568 112 L HA 0.964 5.304 4.340 -0.000 0.000 0.257 112 L C -0.877 175.961 176.870 -0.052 0.000 1.024 112 L CA -0.695 54.045 54.840 -0.167 0.000 0.854 112 L CB 1.590 43.646 42.059 -0.005 0.000 1.460 112 L HN 1.125 nan 8.230 nan 0.000 0.409 113 H N 0.913 119.999 119.070 0.027 0.000 2.717 113 H HA 0.882 5.438 4.556 0.000 0.000 0.366 113 H C -0.813 174.507 175.328 -0.012 0.000 1.132 113 H CA -1.133 54.941 56.048 0.042 0.000 1.180 113 H CB 1.552 31.412 29.762 0.162 0.000 1.678 113 H HN 0.912 nan 8.280 nan 0.000 0.537 114 I N 0.054 120.706 120.570 0.137 0.000 2.693 114 I HA 0.618 4.788 4.170 -0.000 0.000 0.303 114 I C -0.380 175.709 176.117 -0.047 0.000 1.025 114 I CA -1.073 60.234 61.300 0.013 0.000 1.086 114 I CB 1.976 39.939 38.000 -0.062 0.000 1.268 114 I HN 0.984 nan 8.210 nan 0.000 0.440 115 E N 2.260 122.397 120.200 -0.106 0.000 2.336 115 E HA 0.410 4.760 4.350 -0.000 0.000 0.267 115 E C -1.036 175.471 176.600 -0.156 0.000 0.906 115 E CA -0.556 55.749 56.400 -0.158 0.000 0.781 115 E CB 2.028 31.622 29.700 -0.178 0.000 1.261 115 E HN 0.640 nan 8.360 nan 0.000 0.436 116 D N 0.077 120.395 120.400 -0.137 0.000 2.340 116 D HA -0.097 4.543 4.640 -0.000 0.000 0.220 116 D C 0.301 176.567 176.300 -0.058 0.000 1.039 116 D CA -0.015 53.932 54.000 -0.089 0.000 0.866 116 D CB 0.035 40.834 40.800 -0.001 0.000 0.913 116 D HN 0.444 nan 8.370 nan 0.000 0.523 117 Q N 1.418 121.172 119.800 -0.076 0.000 2.262 117 Q HA 0.145 4.485 4.340 -0.000 0.000 0.272 117 Q C 0.042 176.005 176.000 -0.061 0.000 1.076 117 Q CA -0.464 55.301 55.803 -0.062 0.000 0.905 117 Q CB 0.739 29.431 28.738 -0.076 0.000 1.182 117 Q HN -0.011 nan 8.270 nan 0.000 0.390 131 I N -1.114 119.456 120.570 -0.000 0.000 2.892 131 I HA 0.861 5.031 4.170 -0.000 0.000 0.306 131 I C -0.377 175.744 176.117 0.007 0.000 1.078 131 I CA -1.304 59.996 61.300 0.001 0.000 1.032 131 I CB 1.844 39.853 38.000 0.015 0.000 1.229 131 I HN 0.432 nan 8.210 nan 0.000 0.435 132 V N 2.762 122.678 119.914 0.003 0.000 3.051 132 V HA 0.150 4.270 4.120 -0.000 0.000 0.306 132 V C 0.984 177.099 176.094 0.035 0.000 1.083 132 V CA -0.136 62.167 62.300 0.006 0.000 1.104 132 V CB 1.208 33.022 31.823 -0.015 0.000 1.027 132 V HN 1.000 nan 8.190 nan 0.000 0.483 133 S N 2.822 118.541 115.700 0.032 0.000 2.576 133 S HA 0.085 4.555 4.470 -0.000 0.000 0.272 133 S C 1.074 175.726 174.600 0.087 0.000 1.352 133 S CA -0.098 58.130 58.200 0.047 0.000 1.021 133 S CB 0.480 63.698 63.200 0.031 0.000 0.887 133 S HN 0.767 nan 8.310 nan 0.000 0.542 134 K N 0.798 121.259 120.400 0.102 0.000 2.063 134 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 134 K C 1.641 178.337 176.600 0.159 0.000 1.048 134 K CA 1.969 58.359 56.287 0.172 0.000 0.928 134 K CB -0.378 32.169 32.500 0.080 0.000 0.713 134 K HN 0.720 nan 8.250 nan 0.000 0.442 135 E N 0.850 121.102 120.200 0.085 0.000 2.023 135 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 135 E C 1.872 178.499 176.600 0.045 0.000 1.003 135 E CA 1.609 58.045 56.400 0.060 0.000 0.809 135 E CB -0.206 29.515 29.700 0.036 0.000 0.755 135 E HN 0.406 nan 8.360 nan 0.000 0.449 136 E N -0.444 119.773 120.200 0.028 0.000 2.153 136 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 136 E C 1.891 178.478 176.600 -0.022 0.000 0.988 136 E CA 1.113 57.512 56.400 -0.002 0.000 0.811 136 E CB -0.033 29.659 29.700 -0.013 0.000 0.746 136 E HN 0.123 nan 8.360 nan 0.000 0.466 137 M N -0.021 119.572 119.600 -0.012 0.000 2.175 137 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 137 M C 1.895 178.130 176.300 -0.109 0.000 1.063 137 M CA 1.085 56.316 55.300 -0.115 0.000 1.119 137 M CB -0.033 32.453 32.600 -0.190 0.000 1.377 137 M HN 0.008 nan 8.290 nan 0.000 0.415 138 V N 0.549 120.478 119.914 0.024 0.000 2.343 138 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 138 V C 1.957 178.056 176.094 0.009 0.000 1.051 138 V CA 2.118 64.451 62.300 0.054 0.000 1.036 138 V CB -0.975 30.908 31.823 0.099 0.000 0.654 138 V HN 0.428 nan 8.190 nan 0.000 0.451 139 D N -0.396 120.003 120.400 -0.002 0.000 2.144 139 D HA -0.165 4.475 4.640 -0.000 0.000 0.200 139 D C 2.293 178.573 176.300 -0.033 0.000 0.978 139 D CA 1.159 55.152 54.000 -0.011 0.000 0.833 139 D CB -0.157 40.634 40.800 -0.014 0.000 0.961 139 D HN 0.267 nan 8.370 nan 0.000 0.470 140 R N 0.834 121.300 120.500 -0.058 0.000 2.080 140 R HA -0.088 4.252 4.340 -0.000 0.000 0.236 140 R C 2.428 178.688 176.300 -0.066 0.000 1.137 140 R CA 0.992 57.045 56.100 -0.078 0.000 0.943 140 R CB -0.459 29.773 30.300 -0.114 0.000 0.846 140 R HN 0.153 nan 8.270 nan 0.000 0.431 141 I N -0.041 120.483 120.570 -0.076 0.000 2.226 141 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 141 I C 2.401 178.513 176.117 -0.008 0.000 1.100 141 I CA 1.422 62.692 61.300 -0.049 0.000 1.374 141 I CB -0.304 37.663 38.000 -0.055 0.000 1.057 141 I HN 0.196 nan 8.210 nan 0.000 0.413 142 R N 0.918 121.417 120.500 -0.001 0.000 2.080 142 R HA -0.153 4.187 4.340 -0.000 0.000 0.236 142 R C 2.512 178.819 176.300 0.011 0.000 1.137 142 R CA 1.630 57.738 56.100 0.013 0.000 0.943 142 R CB -0.615 29.695 30.300 0.016 0.000 0.846 142 R HN 0.363 nan 8.270 nan 0.000 0.431 143 A N 1.280 124.099 122.820 -0.000 0.000 1.940 143 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 143 A C 2.376 179.963 177.584 0.006 0.000 1.176 143 A CA 1.860 53.898 52.037 0.001 0.000 0.631 143 A CB -0.705 18.284 19.000 -0.018 0.000 0.814 143 A HN 0.439 nan 8.150 nan 0.000 0.446 144 A N -0.661 122.161 122.820 0.004 0.000 1.873 144 A HA 0.009 4.329 4.320 -0.000 0.000 0.215 144 A C 2.217 179.826 177.584 0.041 0.000 1.186 144 A CA 1.769 53.819 52.037 0.021 0.000 0.616 144 A CB -0.983 18.030 19.000 0.022 0.000 0.823 144 A HN 0.428 nan 8.150 nan 0.000 0.442 145 V N 0.694 120.634 119.914 0.043 0.000 2.407 145 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 145 V C 2.363 178.481 176.094 0.041 0.000 1.055 145 V CA 2.340 64.672 62.300 0.055 0.000 1.049 145 V CB -0.755 31.098 31.823 0.049 0.000 0.662 145 V HN 0.632 nan 8.190 nan 0.000 0.455 146 D N 0.468 120.886 120.400 0.029 0.000 2.144 146 D HA -0.099 4.541 4.640 -0.000 0.000 0.200 146 D C 2.102 178.410 176.300 0.014 0.000 0.978 146 D CA 1.454 55.468 54.000 0.022 0.000 0.833 146 D CB -0.033 40.780 40.800 0.022 0.000 0.961 146 D HN 0.382 nan 8.370 nan 0.000 0.470 147 A N 0.213 123.038 122.820 0.008 0.000 2.066 147 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 147 A C 1.511 179.072 177.584 -0.039 0.000 1.157 147 A CA 0.123 52.154 52.037 -0.011 0.000 0.670 147 A CB -0.452 18.541 19.000 -0.012 0.000 0.804 147 A HN 0.195 nan 8.150 nan 0.000 0.453 148 R N 0.231 120.718 120.500 -0.021 0.000 2.538 148 R HA 0.124 4.464 4.340 -0.000 0.000 0.282 148 R C 0.505 176.782 176.300 -0.039 0.000 1.009 148 R CA 0.960 57.037 56.100 -0.039 0.000 1.063 148 R CB 0.343 30.681 30.300 0.065 0.000 0.945 148 R HN 0.268 nan 8.270 nan 0.000 0.414 149 T N 2.119 116.623 114.554 -0.082 0.000 2.904 149 T HA -0.054 4.296 4.350 -0.000 0.000 0.243 149 T C -0.039 174.653 174.700 -0.014 0.000 1.024 149 T CA 0.552 62.621 62.100 -0.051 0.000 1.158 149 T CB -0.029 68.794 68.868 -0.076 0.000 0.867 149 T HN 0.597 nan 8.240 nan 0.000 0.429 150 D N 2.570 122.965 120.400 -0.008 0.000 2.325 150 D HA 0.120 4.760 4.640 -0.000 0.000 0.251 150 D C -1.497 174.859 176.300 0.093 0.000 1.196 150 D CA -2.280 51.744 54.000 0.042 0.000 0.866 150 D CB 1.693 42.527 40.800 0.056 0.000 1.101 150 D HN 0.068 nan 8.370 nan 0.000 0.476 151 P HA -0.126 nan 4.420 nan 0.000 0.221 151 P C 0.679 178.039 177.300 0.099 0.000 1.145 151 P CA 0.631 63.780 63.100 0.081 0.000 0.795 151 P CB 0.490 32.222 31.700 0.054 0.000 0.775 152 N N -0.701 118.057 118.700 0.097 0.000 2.512 152 N HA -0.054 4.686 4.740 -0.000 0.000 0.183 152 N C 0.419 175.997 175.510 0.114 0.000 1.073 152 N CA 0.142 53.246 53.050 0.090 0.000 0.911 152 N CB -0.510 38.015 38.487 0.064 0.000 0.964 152 N HN 0.200 nan 8.380 nan 0.000 0.447 153 F N 1.926 121.879 119.950 0.004 0.000 2.543 153 F HA 0.055 4.582 4.527 -0.000 0.000 0.375 153 F C 0.282 176.082 175.800 -0.000 0.000 1.075 153 F CA -0.393 57.601 58.000 -0.010 0.000 1.225 153 F CB 0.609 39.596 39.000 -0.022 0.000 1.099 153 F HN -0.335 nan 8.300 nan 0.000 0.561 154 V N 7.779 127.349 119.914 -0.573 0.000 2.461 154 V HA 0.161 4.281 4.120 -0.000 0.000 0.275 154 V C 0.220 176.099 176.094 -0.358 0.000 1.047 154 V CA -0.569 61.520 62.300 -0.351 0.000 0.955 154 V CB 0.955 32.606 31.823 -0.287 0.000 0.988 154 V HN 0.410 nan 8.190 nan 0.000 0.471 155 I N 6.120 126.641 120.570 -0.081 0.000 2.371 155 I HA 0.368 4.538 4.170 -0.000 0.000 0.282 155 I C -0.009 176.120 176.117 0.021 0.000 1.031 155 I CA -0.089 61.212 61.300 0.002 0.000 1.180 155 I CB 1.141 39.186 38.000 0.075 0.000 1.336 155 I HN 0.647 nan 8.210 nan 0.000 0.467 156 M N 5.395 125.015 119.600 0.034 0.000 2.277 156 M HA 0.654 5.134 4.480 -0.000 0.000 0.350 156 M C -0.450 175.918 176.300 0.113 0.000 1.180 156 M CA -0.348 55.013 55.300 0.101 0.000 1.103 156 M CB 1.582 34.281 32.600 0.165 0.000 1.577 156 M HN 0.620 nan 8.290 nan 0.000 0.459 157 A N 5.435 128.309 122.820 0.090 0.000 2.287 157 A HA 0.578 4.898 4.320 -0.000 0.000 0.317 157 A C -0.799 176.804 177.584 0.032 0.000 1.220 157 A CA -0.765 51.283 52.037 0.019 0.000 0.835 157 A CB 0.749 19.738 19.000 -0.018 0.000 1.180 157 A HN 0.962 nan 8.150 nan 0.000 0.500 158 R N 1.630 122.077 120.500 -0.088 0.000 2.393 158 R HA 0.629 4.969 4.340 -0.000 0.000 0.310 158 R C -0.791 175.394 176.300 -0.192 0.000 0.968 158 R CA -0.006 55.938 56.100 -0.260 0.000 0.867 158 R CB 1.390 31.273 30.300 -0.695 0.000 1.124 158 R HN 0.692 nan 8.270 nan 0.000 0.450 159 T N 0.889 115.359 114.554 -0.140 0.000 2.906 159 T HA 0.207 4.557 4.350 -0.000 0.000 0.295 159 T C -0.852 173.805 174.700 -0.073 0.000 1.061 159 T CA -0.570 61.520 62.100 -0.016 0.000 1.000 159 T CB 1.586 70.577 68.868 0.204 0.000 1.103 159 T HN 0.682 nan 8.240 nan 0.000 0.486 160 D N 1.809 122.194 120.400 -0.025 0.000 2.563 160 D HA 0.431 5.071 4.640 -0.000 0.000 0.237 160 D C 1.555 177.869 176.300 0.024 0.000 1.282 160 D CA 0.357 54.343 54.000 -0.024 0.000 0.816 160 D CB 0.148 40.919 40.800 -0.048 0.000 1.066 160 D HN 0.553 nan 8.370 nan 0.000 0.501 161 A N 0.743 123.599 122.820 0.060 0.000 1.972 161 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 161 A C 2.058 179.681 177.584 0.066 0.000 1.169 161 A CA 0.731 52.806 52.037 0.063 0.000 0.635 161 A CB -0.563 18.479 19.000 0.069 0.000 0.810 161 A HN 0.409 nan 8.150 nan 0.000 0.446 162 L N -0.075 121.215 121.223 0.112 0.000 1.990 162 L HA -0.186 4.154 4.340 -0.000 0.000 0.213 162 L C 2.387 179.291 176.870 0.057 0.000 1.072 162 L CA 2.692 57.600 54.840 0.114 0.000 0.755 162 L CB -1.254 40.933 42.059 0.213 0.000 0.889 162 L HN 0.390 nan 8.230 nan 0.000 0.432 163 A N -1.847 121.000 122.820 0.045 0.000 2.235 163 A HA 0.148 4.468 4.320 -0.000 0.000 0.208 163 A C 1.863 179.458 177.584 0.018 0.000 1.172 163 A CA 0.898 52.950 52.037 0.026 0.000 0.786 163 A CB -0.153 18.858 19.000 0.018 0.000 0.804 163 A HN 0.392 nan 8.150 nan 0.000 0.479 164 V N -1.643 118.284 119.914 0.021 0.000 2.996 164 V HA 0.042 4.162 4.120 -0.000 0.000 0.235 164 V C 1.878 177.980 176.094 0.012 0.000 1.205 164 V CA 1.145 63.454 62.300 0.015 0.000 1.225 164 V CB -0.128 31.704 31.823 0.015 0.000 0.995 164 V HN 0.519 nan 8.190 nan 0.000 0.484 165 E N 0.059 120.268 120.200 0.015 0.000 2.340 165 E HA 0.457 4.807 4.350 -0.000 0.000 0.198 165 E C 0.830 177.430 176.600 0.001 0.000 0.961 165 E CA 0.700 57.104 56.400 0.007 0.000 0.905 165 E CB 1.123 30.827 29.700 0.006 0.000 0.884 165 E HN 0.569 nan 8.360 nan 0.000 0.491 166 G N 0.827 109.630 108.800 0.004 0.000 2.484 166 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.685 166 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.685 166 G C 0.023 174.911 174.900 -0.021 0.000 1.294 166 G CA -0.397 44.699 45.100 -0.007 0.000 0.879 166 G HN 0.069 nan 8.290 nan 0.000 0.646 167 L N 0.751 121.950 121.223 -0.039 0.000 2.010 167 L HA -0.126 4.214 4.340 -0.000 0.000 0.219 167 L C 2.598 179.402 176.870 -0.111 0.000 1.077 167 L CA 3.461 58.246 54.840 -0.091 0.000 0.773 167 L CB -0.569 41.429 42.059 -0.103 0.000 0.892 167 L HN 0.977 nan 8.230 nan 0.000 0.436 168 E N -0.917 119.233 120.200 -0.082 0.000 2.049 168 E HA -0.293 4.057 4.350 -0.000 0.000 0.198 168 E C 2.037 178.592 176.600 -0.075 0.000 1.007 168 E CA 1.574 57.927 56.400 -0.079 0.000 0.809 168 E CB -0.309 29.357 29.700 -0.055 0.000 0.749 168 E HN 0.646 nan 8.360 nan 0.000 0.450 169 A N 1.026 123.814 122.820 -0.054 0.000 1.898 169 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 169 A C 2.409 179.960 177.584 -0.055 0.000 1.181 169 A CA 1.841 53.850 52.037 -0.047 0.000 0.620 169 A CB -0.844 18.141 19.000 -0.025 0.000 0.819 169 A HN 0.450 nan 8.150 nan 0.000 0.442 170 A N 0.004 122.805 122.820 -0.033 0.000 1.865 170 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 170 A C 2.158 179.729 177.584 -0.020 0.000 1.191 170 A CA 1.649 53.702 52.037 0.028 0.000 0.623 170 A CB -0.740 18.334 19.000 0.123 0.000 0.826 170 A HN 0.482 nan 8.150 nan 0.000 0.444 171 L N -0.566 120.564 121.223 -0.154 0.000 2.131 171 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 171 L C 2.397 179.192 176.870 -0.124 0.000 1.092 171 L CA 1.471 56.195 54.840 -0.193 0.000 0.759 171 L CB -0.591 41.316 42.059 -0.253 0.000 0.903 171 L HN 0.437 nan 8.230 nan 0.000 0.435 172 D N 0.514 120.842 120.400 -0.120 0.000 2.084 172 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 172 D C 2.301 178.493 176.300 -0.180 0.000 0.990 172 D CA 1.468 55.400 54.000 -0.114 0.000 0.826 172 D CB 0.099 40.845 40.800 -0.089 0.000 0.971 172 D HN 0.102 nan 8.370 nan 0.000 0.453 173 R N 0.181 120.517 120.500 -0.272 0.000 2.091 173 R HA -0.060 4.280 4.340 -0.000 0.000 0.238 173 R C 2.455 178.269 176.300 -0.811 0.000 1.136 173 R CA 1.309 57.021 56.100 -0.646 0.000 0.959 173 R CB -0.453 29.407 30.300 -0.733 0.000 0.856 173 R HN 0.182 nan 8.270 nan 0.000 0.437 174 A N 1.395 123.997 122.820 -0.365 0.000 1.884 174 A HA -0.301 4.019 4.320 -0.000 0.000 0.219 174 A C 2.103 179.666 177.584 -0.035 0.000 1.197 174 A CA 1.758 53.745 52.037 -0.083 0.000 0.637 174 A CB -0.637 18.470 19.000 0.177 0.000 0.827 174 A HN 0.397 nan 8.150 nan 0.000 0.450 175 Q N -0.942 118.829 119.800 -0.048 0.000 2.084 175 Q HA -0.083 4.256 4.340 -0.000 0.000 0.202 175 Q C 2.494 178.499 176.000 0.010 0.000 0.978 175 Q CA 1.274 57.074 55.803 -0.005 0.000 0.844 175 Q CB -0.415 28.311 28.738 -0.019 0.000 0.898 175 Q HN 0.697 nan 8.270 nan 0.000 0.426 176 A N 0.786 123.582 122.820 -0.040 0.000 1.883 176 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 176 A C 1.817 179.507 177.584 0.176 0.000 1.186 176 A CA 1.436 53.492 52.037 0.031 0.000 0.624 176 A CB -0.920 18.074 19.000 -0.010 0.000 0.822 176 A HN 0.354 nan 8.150 nan 0.000 0.444 177 Y N -0.090 120.234 120.300 0.041 0.000 2.207 177 Y HA -0.132 4.418 4.550 0.000 0.000 0.287 177 Y C 2.636 178.562 175.900 0.043 0.000 1.156 177 Y CA 0.645 58.769 58.100 0.040 0.000 1.182 177 Y CB -1.225 37.261 38.460 0.045 0.000 0.979 177 Y HN 0.117 nan 8.280 nan 0.000 0.521 178 V N 0.001 120.036 119.914 0.202 0.000 2.379 178 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 178 V C 1.925 178.078 176.094 0.098 0.000 1.044 178 V CA 1.838 64.216 62.300 0.131 0.000 1.036 178 V CB -0.462 31.422 31.823 0.101 0.000 0.664 178 V HN 0.271 nan 8.190 nan 0.000 0.453 179 D N 0.750 121.203 120.400 0.089 0.000 2.218 179 D HA -0.097 4.543 4.640 -0.000 0.000 0.204 179 D C 2.155 178.498 176.300 0.071 0.000 0.976 179 D CA 1.498 55.538 54.000 0.067 0.000 0.853 179 D CB -0.085 40.747 40.800 0.054 0.000 0.939 179 D HN 0.459 nan 8.370 nan 0.000 0.481 180 A N -0.081 122.796 122.820 0.093 0.000 2.067 180 A HA 0.226 4.546 4.320 -0.000 0.000 0.219 180 A C 1.885 179.507 177.584 0.063 0.000 1.158 180 A CA 1.777 53.861 52.037 0.079 0.000 0.661 180 A CB -0.037 19.020 19.000 0.094 0.000 0.801 180 A HN 0.329 nan 8.150 nan 0.000 0.452 181 G N -2.900 105.942 108.800 0.071 0.000 2.273 181 G HA2 0.242 4.202 3.960 -0.000 0.000 0.162 181 G HA3 0.242 4.202 3.960 -0.000 0.000 0.162 181 G C 0.360 175.300 174.900 0.066 0.000 1.006 181 G CA 0.012 45.149 45.100 0.061 0.000 0.704 181 G HN 1.427 nan 8.290 nan 0.000 0.487 182 A N 0.757 123.623 122.820 0.077 0.000 2.546 182 A HA 0.465 4.785 4.320 -0.000 0.000 0.243 182 A C 1.126 178.757 177.584 0.078 0.000 1.063 182 A CA 1.065 53.148 52.037 0.077 0.000 0.757 182 A CB 0.185 19.245 19.000 0.100 0.000 0.991 182 A HN 0.302 nan 8.150 nan 0.000 0.503 183 D N 1.512 121.953 120.400 0.068 0.000 2.305 183 D HA 0.108 4.748 4.640 -0.000 0.000 0.206 183 D C 0.247 176.592 176.300 0.076 0.000 0.974 183 D CA 1.144 55.184 54.000 0.067 0.000 0.871 183 D CB 0.147 40.982 40.800 0.058 0.000 0.947 183 D HN 0.644 nan 8.370 nan 0.000 0.516 184 M N 0.173 119.824 119.600 0.085 0.000 2.578 184 M HA 0.321 4.801 4.480 -0.000 0.000 0.276 184 M C -1.783 174.580 176.300 0.105 0.000 1.245 184 M CA -0.796 54.559 55.300 0.091 0.000 0.871 184 M CB 3.016 35.676 32.600 0.100 0.000 1.722 184 M HN -0.251 nan 8.290 nan 0.000 0.473 185 L N 1.285 122.567 121.223 0.098 0.000 2.342 185 L HA 0.618 4.958 4.340 -0.000 0.000 0.271 185 L C -1.735 175.200 176.870 0.110 0.000 1.008 185 L CA -0.096 54.809 54.840 0.107 0.000 0.818 185 L CB 1.839 43.956 42.059 0.097 0.000 1.296 185 L HN 0.655 nan 8.230 nan 0.000 0.427 186 F N 5.634 125.523 119.950 -0.102 0.000 2.564 186 F HA 0.504 5.031 4.527 -0.000 0.000 0.368 186 F C -2.371 173.306 175.800 -0.206 0.000 1.127 186 F CA -2.234 55.674 58.000 -0.154 0.000 1.170 186 F CB 1.333 40.209 39.000 -0.208 0.000 1.397 186 F HN 0.361 nan 8.300 nan 0.000 0.493 187 P HA 0.107 nan 4.420 nan 0.000 0.276 187 P C -1.132 176.200 177.300 0.054 0.000 1.235 187 P CA 0.116 63.087 63.100 -0.216 0.000 0.772 187 P CB 1.198 32.471 31.700 -0.712 0.000 0.871 188 E N 3.220 123.380 120.200 -0.068 0.000 2.214 188 E HA 0.568 4.918 4.350 -0.000 0.000 0.274 188 E C -0.338 176.266 176.600 0.007 0.000 0.977 188 E CA -0.697 55.692 56.400 -0.019 0.000 0.827 188 E CB 0.530 30.122 29.700 -0.180 0.000 1.130 188 E HN 0.508 nan 8.360 nan 0.000 0.394 189 A N 3.962 126.813 122.820 0.052 0.000 2.667 189 A HA -0.189 4.131 4.320 -0.000 0.000 0.298 189 A C -0.253 177.346 177.584 0.025 0.000 1.483 189 A CA 0.804 52.867 52.037 0.043 0.000 0.738 189 A CB -2.324 16.689 19.000 0.023 0.000 1.067 189 A HN 0.476 nan 8.150 nan 0.000 0.451 190 I N 0.873 121.451 120.570 0.015 0.000 2.315 190 I HA 0.240 4.410 4.170 -0.000 0.000 0.291 190 I C 1.694 177.839 176.117 0.047 0.000 1.006 190 I CA 0.343 61.587 61.300 -0.095 0.000 1.265 190 I CB 1.549 39.238 38.000 -0.518 0.000 1.387 190 I HN 0.627 nan 8.210 nan 0.000 0.475 191 T N 1.047 115.639 114.554 0.063 0.000 3.040 191 T HA 0.175 4.525 4.350 -0.000 0.000 0.252 191 T C 0.556 175.417 174.700 0.268 0.000 1.064 191 T CA 0.034 62.231 62.100 0.162 0.000 1.110 191 T CB 0.124 69.042 68.868 0.083 0.000 0.921 191 T HN 0.346 nan 8.240 nan 0.000 0.480 192 E N 0.685 120.949 120.200 0.106 0.000 2.166 192 E HA 0.562 4.912 4.350 -0.000 0.000 0.275 192 E C 0.683 177.251 176.600 -0.053 0.000 0.941 192 E CA -0.412 56.033 56.400 0.076 0.000 0.784 192 E CB 1.683 31.401 29.700 0.029 0.000 1.115 192 E HN 0.118 nan 8.360 nan 0.000 0.399 193 L N 1.072 122.243 121.223 -0.086 0.000 2.127 193 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 193 L C 1.787 178.651 176.870 -0.011 0.000 1.089 193 L CA 0.975 55.751 54.840 -0.107 0.000 0.757 193 L CB -0.283 41.647 42.059 -0.216 0.000 0.899 193 L HN 0.477 nan 8.230 nan 0.000 0.434 194 S N -0.531 115.156 115.700 -0.021 0.000 2.387 194 S HA -0.196 4.274 4.470 -0.000 0.000 0.230 194 S C 2.025 176.629 174.600 0.007 0.000 1.035 194 S CA 1.298 59.498 58.200 -0.001 0.000 1.014 194 S CB -0.170 63.024 63.200 -0.009 0.000 0.836 194 S HN 0.297 nan 8.310 nan 0.000 0.466 195 M N 0.077 119.657 119.600 -0.034 0.000 2.108 195 M HA -0.085 4.395 4.480 -0.000 0.000 0.261 195 M C 1.828 178.216 176.300 0.146 0.000 1.066 195 M CA 1.530 56.824 55.300 -0.010 0.000 1.107 195 M CB -1.453 31.106 32.600 -0.069 0.000 1.356 195 M HN 0.327 nan 8.290 nan 0.000 0.406 196 Y N 0.222 120.615 120.300 0.154 0.000 2.181 196 Y HA -0.163 4.387 4.550 0.000 0.000 0.288 196 Y C 2.635 178.634 175.900 0.166 0.000 1.146 196 Y CA 1.388 59.582 58.100 0.156 0.000 1.164 196 Y CB -0.767 37.694 38.460 0.001 0.000 0.982 196 Y HN 0.237 nan 8.280 nan 0.000 0.515 197 R N -0.245 120.411 120.500 0.260 0.000 2.081 197 R HA -0.134 4.205 4.340 -0.000 0.000 0.235 197 R C 2.346 178.731 176.300 0.142 0.000 1.131 197 R CA 1.309 57.545 56.100 0.227 0.000 0.960 197 R CB -0.262 30.151 30.300 0.189 0.000 0.856 197 R HN 0.323 nan 8.270 nan 0.000 0.436 198 R N -0.428 120.108 120.500 0.059 0.000 2.096 198 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 198 R C 2.076 178.318 176.300 -0.096 0.000 1.127 198 R CA 1.496 57.553 56.100 -0.072 0.000 0.968 198 R CB -0.275 29.905 30.300 -0.199 0.000 0.861 198 R HN 0.197 nan 8.270 nan 0.000 0.440 199 F N 0.368 120.343 119.950 0.042 0.000 2.146 199 F HA -0.119 4.408 4.527 0.000 0.000 0.298 199 F C 2.615 178.445 175.800 0.049 0.000 1.096 199 F CA 1.098 59.126 58.000 0.046 0.000 1.275 199 F CB -0.318 38.728 39.000 0.078 0.000 1.008 199 F HN 0.067 nan 8.300 nan 0.000 0.480 200 A N -0.101 122.869 122.820 0.250 0.000 1.902 200 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 200 A C 1.918 179.539 177.584 0.061 0.000 1.181 200 A CA 2.040 54.163 52.037 0.144 0.000 0.623 200 A CB -0.723 18.361 19.000 0.140 0.000 0.818 200 A HN 0.265 nan 8.150 nan 0.000 0.443 201 D N -0.426 119.994 120.400 0.035 0.000 2.144 201 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 201 D C 2.102 178.396 176.300 -0.010 0.000 0.978 201 D CA 1.400 55.393 54.000 -0.013 0.000 0.833 201 D CB -0.254 40.531 40.800 -0.024 0.000 0.961 201 D HN 0.252 nan 8.370 nan 0.000 0.470 202 V N 1.286 121.195 119.914 -0.009 0.000 2.302 202 V HA -0.096 4.024 4.120 -0.000 0.000 0.243 202 V C 2.488 178.595 176.094 0.021 0.000 1.036 202 V CA 1.681 63.970 62.300 -0.019 0.000 1.020 202 V CB -0.663 31.115 31.823 -0.074 0.000 0.657 202 V HN 0.148 nan 8.190 nan 0.000 0.453 203 A N -1.525 121.341 122.820 0.075 0.000 1.929 203 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 203 A C 1.398 179.023 177.584 0.069 0.000 1.176 203 A CA 1.089 53.185 52.037 0.097 0.000 0.628 203 A CB -0.345 18.756 19.000 0.169 0.000 0.816 203 A HN 0.668 nan 8.150 nan 0.000 0.444 204 Q N -1.527 118.307 119.800 0.058 0.000 2.475 204 Q HA -0.157 4.183 4.340 -0.000 0.000 0.280 204 Q C -0.368 175.655 176.000 0.038 0.000 1.234 204 Q CA 0.522 56.344 55.803 0.032 0.000 0.873 204 Q CB -2.481 26.266 28.738 0.015 0.000 1.256 204 Q HN 1.069 nan 8.270 nan 0.000 0.475 205 V N -5.528 114.420 119.914 0.056 0.000 3.078 205 V HA 0.749 4.869 4.120 -0.000 0.000 0.311 205 V C -2.613 173.512 176.094 0.053 0.000 1.138 205 V CA -2.797 59.535 62.300 0.054 0.000 1.007 205 V CB 1.841 33.706 31.823 0.069 0.000 1.045 205 V HN -0.156 nan 8.190 nan 0.000 0.432 206 P HA 0.172 nan 4.420 nan 0.000 0.260 206 P C -0.640 176.676 177.300 0.027 0.000 1.172 206 P CA 0.465 63.578 63.100 0.022 0.000 0.760 206 P CB 0.037 31.745 31.700 0.014 0.000 0.773 207 I N 3.917 124.492 120.570 0.009 0.000 2.498 207 I HA 0.387 4.557 4.170 -0.000 0.000 0.301 207 I C 0.330 176.388 176.117 -0.099 0.000 0.984 207 I CA -0.663 60.636 61.300 -0.001 0.000 1.204 207 I CB 1.290 39.324 38.000 0.057 0.000 1.362 207 I HN 0.286 nan 8.210 nan 0.000 0.471 208 L N 4.864 125.999 121.223 -0.147 0.000 2.341 208 L HA 0.774 5.114 4.340 -0.000 0.000 0.278 208 L C -0.412 176.231 176.870 -0.380 0.000 1.005 208 L CA -0.434 54.216 54.840 -0.317 0.000 0.818 208 L CB 1.600 43.393 42.059 -0.443 0.000 1.259 208 L HN 0.719 nan 8.230 nan 0.000 0.418 209 A N 3.384 125.933 122.820 -0.451 0.000 2.288 209 A HA 0.416 4.736 4.320 -0.000 0.000 0.320 209 A C -0.698 176.674 177.584 -0.353 0.000 1.217 209 A CA -0.612 51.199 52.037 -0.377 0.000 0.840 209 A CB 0.629 19.223 19.000 -0.677 0.000 1.179 209 A HN 0.723 nan 8.150 nan 0.000 0.504 210 N N 3.027 121.615 118.700 -0.188 0.000 2.521 210 N HA 0.176 4.916 4.740 -0.000 0.000 0.236 210 N C -0.401 175.057 175.510 -0.087 0.000 1.067 210 N CA -0.507 52.426 53.050 -0.194 0.000 0.939 210 N CB 0.152 38.669 38.487 0.051 0.000 1.201 210 N HN 0.420 nan 8.380 nan 0.000 0.511 211 I N 2.480 122.916 120.570 -0.223 0.000 2.320 211 I HA 0.063 4.233 4.170 -0.000 0.000 0.283 211 I C 1.145 177.215 176.117 -0.078 0.000 1.086 211 I CA -0.052 61.168 61.300 -0.134 0.000 1.539 211 I CB -1.568 36.308 38.000 -0.206 0.000 1.504 211 I HN 0.381 nan 8.210 nan 0.000 0.661 212 T N 1.999 116.529 114.554 -0.040 0.000 2.882 212 T HA 0.308 4.658 4.350 -0.000 0.000 0.287 212 T C 0.392 175.044 174.700 -0.080 0.000 1.014 212 T CA -0.210 61.879 62.100 -0.018 0.000 1.049 212 T CB 1.265 70.153 68.868 0.033 0.000 1.001 212 T HN 0.380 nan 8.240 nan 0.000 0.525 213 E N 1.406 121.493 120.200 -0.188 0.000 2.312 213 E HA 0.444 4.794 4.350 -0.000 0.000 0.259 213 E C -0.041 176.342 176.600 -0.361 0.000 1.122 213 E CA -0.492 55.622 56.400 -0.477 0.000 0.922 213 E CB 0.029 29.124 29.700 -1.008 0.000 1.109 213 E HN 0.599 nan 8.360 nan 0.000 0.442 214 F N -1.190 118.778 119.950 0.030 0.000 3.100 214 F HA -0.194 4.333 4.527 -0.000 0.000 0.283 214 F C 0.715 176.531 175.800 0.026 0.000 0.900 214 F CA 1.006 59.021 58.000 0.025 0.000 1.010 214 F CB -2.015 37.005 39.000 0.033 0.000 1.029 214 F HN 0.471 nan 8.300 nan 0.000 0.637 215 G N -0.873 107.996 108.800 0.115 0.000 3.122 215 G HA2 0.714 4.674 3.960 -0.000 0.000 0.180 215 G HA3 0.714 4.674 3.960 -0.000 0.000 0.180 215 G C 0.686 175.618 174.900 0.053 0.000 1.279 215 G CA -0.138 45.013 45.100 0.084 0.000 0.987 215 G HN 0.455 nan 8.290 nan 0.000 0.589 216 A N -1.274 121.569 122.820 0.039 0.000 2.147 216 A HA 0.395 4.715 4.320 -0.000 0.000 0.211 216 A C 1.204 178.791 177.584 0.004 0.000 1.160 216 A CA 0.787 52.839 52.037 0.026 0.000 0.781 216 A CB -0.215 18.804 19.000 0.032 0.000 0.842 216 A HN 0.452 nan 8.150 nan 0.000 0.475 217 T N 2.889 117.443 114.554 0.001 0.000 2.869 217 T HA 0.440 4.790 4.350 -0.000 0.000 0.295 217 T C -2.478 172.102 174.700 -0.200 0.000 0.987 217 T CA -0.708 61.373 62.100 -0.032 0.000 1.109 217 T CB 1.124 70.029 68.868 0.061 0.000 0.932 217 T HN 0.108 nan 8.240 nan 0.000 0.518 218 P HA 0.196 nan 4.420 nan 0.000 0.272 218 P C -0.257 176.619 177.300 -0.707 0.000 1.230 218 P CA -0.502 62.212 63.100 -0.643 0.000 0.788 218 P CB 0.436 31.594 31.700 -0.904 0.000 0.949 219 L N 2.005 122.987 121.223 -0.401 0.000 2.376 219 L HA 0.192 4.532 4.340 -0.000 0.000 0.250 219 L C 0.120 176.913 176.870 -0.129 0.000 1.335 219 L CA -0.228 54.489 54.840 -0.205 0.000 1.214 219 L CB -1.362 40.638 42.059 -0.099 0.000 1.395 219 L HN 0.307 nan 8.230 nan 0.000 0.424 220 F N 0.510 120.484 119.950 0.040 0.000 2.572 220 F HA 0.027 4.554 4.527 -0.000 0.000 0.370 220 F C 1.636 177.458 175.800 0.036 0.000 1.103 220 F CA -0.359 57.660 58.000 0.033 0.000 1.286 220 F CB 0.581 39.598 39.000 0.027 0.000 1.105 220 F HN 0.331 nan 8.300 nan 0.000 0.583 221 T N -1.975 112.719 114.554 0.234 0.000 2.874 221 T HA 0.151 4.501 4.350 -0.000 0.000 0.281 221 T C 1.313 176.078 174.700 0.108 0.000 0.994 221 T CA -0.188 61.997 62.100 0.142 0.000 1.015 221 T CB 1.356 70.280 68.868 0.093 0.000 1.028 221 T HN 0.732 nan 8.240 nan 0.000 0.523 222 T N -1.056 113.550 114.554 0.087 0.000 2.759 222 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 222 T C 1.301 176.002 174.700 0.001 0.000 1.042 222 T CA 1.402 63.531 62.100 0.048 0.000 1.140 222 T CB -0.633 68.265 68.868 0.050 0.000 0.864 222 T HN 0.637 nan 8.240 nan 0.000 0.455 223 D N 1.463 121.867 120.400 0.007 0.000 2.144 223 D HA -0.049 4.591 4.640 -0.000 0.000 0.200 223 D C 2.258 178.538 176.300 -0.034 0.000 0.978 223 D CA 1.063 55.055 54.000 -0.014 0.000 0.833 223 D CB -0.212 40.585 40.800 -0.004 0.000 0.961 223 D HN 0.623 nan 8.370 nan 0.000 0.470 224 E N 0.375 120.568 120.200 -0.012 0.000 2.077 224 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 224 E C 2.376 178.890 176.600 -0.143 0.000 0.989 224 E CA 0.451 56.826 56.400 -0.043 0.000 0.800 224 E CB -0.035 29.696 29.700 0.051 0.000 0.746 224 E HN 0.264 nan 8.360 nan 0.000 0.452 225 L N 0.462 121.599 121.223 -0.142 0.000 2.093 225 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 225 L C 2.715 179.460 176.870 -0.209 0.000 1.085 225 L CA 0.863 55.559 54.840 -0.239 0.000 0.755 225 L CB -0.350 41.576 42.059 -0.223 0.000 0.904 225 L HN 0.063 nan 8.230 nan 0.000 0.435 226 R N 0.443 120.858 120.500 -0.142 0.000 2.096 226 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 226 R C 2.504 178.696 176.300 -0.180 0.000 1.127 226 R CA 1.705 57.732 56.100 -0.121 0.000 0.968 226 R CB -0.131 30.125 30.300 -0.074 0.000 0.861 226 R HN 0.434 nan 8.270 nan 0.000 0.440 227 S N -0.743 114.840 115.700 -0.195 0.000 2.515 227 S HA 0.017 4.487 4.470 -0.000 0.000 0.231 227 S C 1.587 175.921 174.600 -0.442 0.000 0.987 227 S CA 0.708 58.752 58.200 -0.260 0.000 0.936 227 S CB 0.358 63.461 63.200 -0.162 0.000 0.766 227 S HN 0.398 nan 8.310 nan 0.000 0.528 228 A N 0.463 123.063 122.820 -0.368 0.000 2.345 228 A HA 0.304 4.624 4.320 -0.000 0.000 0.225 228 A C 0.400 177.840 177.584 -0.240 0.000 1.243 228 A CA -0.089 51.763 52.037 -0.308 0.000 0.875 228 A CB -0.573 18.326 19.000 -0.167 0.000 0.929 228 A HN 0.623 nan 8.150 nan 0.000 0.502 229 H N -1.829 117.207 119.070 -0.056 0.000 2.903 229 H HA -0.127 4.429 4.556 -0.000 0.000 0.285 229 H C -0.289 174.994 175.328 -0.076 0.000 1.231 229 H CA 0.685 56.705 56.048 -0.047 0.000 1.135 229 H CB -2.479 27.277 29.762 -0.010 0.000 1.328 229 H HN 0.246 nan 8.280 nan 0.000 0.388 230 V N 0.425 120.284 119.914 -0.091 0.000 2.488 230 V HA 0.376 4.496 4.120 -0.000 0.000 0.277 230 V C 1.492 177.507 176.094 -0.132 0.000 1.046 230 V CA 0.740 62.930 62.300 -0.184 0.000 0.986 230 V CB 1.608 33.192 31.823 -0.398 0.000 0.989 230 V HN 0.580 nan 8.190 nan 0.000 0.475 231 A N 5.556 128.309 122.820 -0.112 0.000 2.147 231 A HA 0.430 4.750 4.320 -0.000 0.000 0.211 231 A C 0.710 178.217 177.584 -0.128 0.000 1.160 231 A CA 0.560 52.540 52.037 -0.096 0.000 0.781 231 A CB 0.045 19.005 19.000 -0.066 0.000 0.842 231 A HN 0.712 nan 8.150 nan 0.000 0.475 232 M N -0.774 118.725 119.600 -0.169 0.000 2.371 232 M HA 0.544 5.024 4.480 -0.000 0.000 0.287 232 M C -1.076 175.071 176.300 -0.256 0.000 1.149 232 M CA -0.230 54.961 55.300 -0.182 0.000 0.929 232 M CB 2.514 35.017 32.600 -0.162 0.000 1.683 232 M HN 0.061 nan 8.290 nan 0.000 0.470 233 A N 3.041 125.723 122.820 -0.230 0.000 2.273 233 A HA 0.798 5.118 4.320 -0.000 0.000 0.315 233 A C -1.440 175.807 177.584 -0.562 0.000 1.256 233 A CA -0.550 51.263 52.037 -0.372 0.000 0.851 233 A CB 0.645 19.523 19.000 -0.202 0.000 1.172 233 A HN 0.771 nan 8.150 nan 0.000 0.508 234 L N 2.962 123.759 121.223 -0.709 0.000 2.295 234 L HA 0.659 4.999 4.340 -0.000 0.000 0.285 234 L C -1.449 174.958 176.870 -0.771 0.000 1.035 234 L CA -0.194 54.251 54.840 -0.660 0.000 0.806 234 L CB 0.767 42.450 42.059 -0.626 0.000 1.214 234 L HN 0.592 nan 8.230 nan 0.000 0.426 235 Y N 6.406 126.624 120.300 -0.138 0.000 2.748 235 Y HA 0.361 4.911 4.550 0.000 0.000 0.359 235 Y C -1.734 174.144 175.900 -0.036 0.000 1.030 235 Y CA -1.718 56.337 58.100 -0.075 0.000 1.169 235 Y CB 0.244 38.668 38.460 -0.060 0.000 1.127 235 Y HN 0.553 nan 8.280 nan 0.000 0.644 236 P HA -0.187 nan 4.420 nan 0.000 0.215 236 P C 0.726 178.172 177.300 0.243 0.000 1.157 236 P CA 1.730 64.949 63.100 0.198 0.000 0.874 236 P CB 0.766 32.582 31.700 0.192 0.000 0.790 237 L N -2.044 119.306 121.223 0.212 0.000 3.086 237 L HA 0.196 4.536 4.340 -0.000 0.000 0.274 237 L C 2.279 179.304 176.870 0.258 0.000 1.184 237 L CA -0.002 54.999 54.840 0.268 0.000 1.002 237 L CB -0.161 42.092 42.059 0.323 0.000 1.383 237 L HN -0.168 nan 8.230 nan 0.000 0.582 238 S N 1.644 117.446 115.700 0.170 0.000 2.414 238 S HA -0.373 4.097 4.470 -0.000 0.000 0.238 238 S C 2.244 176.914 174.600 0.116 0.000 1.055 238 S CA 2.244 60.508 58.200 0.106 0.000 1.174 238 S CB -0.404 62.836 63.200 0.065 0.000 1.087 238 S HN 0.556 nan 8.310 nan 0.000 0.428 239 A N 0.838 123.730 122.820 0.119 0.000 1.908 239 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 239 A C 1.926 179.646 177.584 0.227 0.000 1.181 239 A CA 1.832 53.941 52.037 0.121 0.000 0.627 239 A CB -0.940 18.113 19.000 0.088 0.000 0.818 239 A HN 0.469 nan 8.150 nan 0.000 0.445 240 F N 1.031 121.059 119.950 0.129 0.000 2.091 240 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 240 F C 2.368 178.238 175.800 0.116 0.000 1.103 240 F CA 1.992 60.072 58.000 0.134 0.000 1.228 240 F CB -0.421 38.649 39.000 0.117 0.000 0.984 240 F HN 0.165 nan 8.300 nan 0.000 0.477 241 R N 0.057 120.584 120.500 0.045 0.000 2.105 241 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 241 R C 2.403 178.675 176.300 -0.047 0.000 1.135 241 R CA 1.336 57.404 56.100 -0.052 0.000 0.967 241 R CB -0.915 29.462 30.300 0.127 0.000 0.861 241 R HN 0.408 nan 8.270 nan 0.000 0.442 242 A N 1.825 124.652 122.820 0.011 0.000 1.929 242 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 242 A C 2.247 179.825 177.584 -0.010 0.000 1.176 242 A CA 1.285 53.327 52.037 0.009 0.000 0.628 242 A CB -0.456 18.556 19.000 0.021 0.000 0.816 242 A HN 0.423 nan 8.150 nan 0.000 0.444 243 M N -0.639 118.967 119.600 0.010 0.000 2.229 243 M HA -0.110 4.370 4.480 -0.000 0.000 0.264 243 M C 1.406 177.676 176.300 -0.050 0.000 1.063 243 M CA 2.279 57.599 55.300 0.033 0.000 1.114 243 M CB -0.833 31.879 32.600 0.187 0.000 1.387 243 M HN 0.407 nan 8.290 nan 0.000 0.420 244 N N 0.575 119.180 118.700 -0.158 0.000 2.142 244 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 244 N C 1.952 177.407 175.510 -0.091 0.000 1.023 244 N CA 1.245 54.189 53.050 -0.175 0.000 0.852 244 N CB -0.157 38.126 38.487 -0.340 0.000 0.998 244 N HN 0.342 nan 8.380 nan 0.000 0.424 245 R N 1.406 121.861 120.500 -0.075 0.000 2.081 245 R HA -0.019 4.321 4.340 -0.000 0.000 0.235 245 R C 2.011 178.287 176.300 -0.040 0.000 1.131 245 R CA 1.450 57.525 56.100 -0.041 0.000 0.960 245 R CB -0.354 29.933 30.300 -0.021 0.000 0.856 245 R HN 0.167 nan 8.270 nan 0.000 0.436 246 A N 0.200 122.993 122.820 -0.046 0.000 1.898 246 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 246 A C 2.356 179.880 177.584 -0.101 0.000 1.181 246 A CA 1.543 53.547 52.037 -0.055 0.000 0.620 246 A CB -0.934 18.042 19.000 -0.040 0.000 0.819 246 A HN 0.504 nan 8.150 nan 0.000 0.442 247 A N -0.429 122.318 122.820 -0.122 0.000 1.930 247 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 247 A C 2.000 179.424 177.584 -0.267 0.000 1.175 247 A CA 1.728 53.612 52.037 -0.255 0.000 0.627 247 A CB -0.475 18.419 19.000 -0.176 0.000 0.815 247 A HN 0.655 nan 8.150 nan 0.000 0.443 248 E N -0.313 119.854 120.200 -0.056 0.000 2.106 248 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 248 E C 1.991 178.608 176.600 0.027 0.000 0.984 248 E CA 1.473 57.910 56.400 0.062 0.000 0.806 248 E CB -0.044 29.684 29.700 0.046 0.000 0.750 248 E HN 0.415 nan 8.360 nan 0.000 0.458 249 K N 0.262 120.646 120.400 -0.026 0.000 2.026 249 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 249 K C 1.885 178.466 176.600 -0.031 0.000 1.048 249 K CA 1.487 57.761 56.287 -0.021 0.000 0.929 249 K CB -0.552 31.930 32.500 -0.031 0.000 0.713 249 K HN 0.052 nan 8.250 nan 0.000 0.439 250 V N 0.398 120.252 119.914 -0.100 0.000 2.295 250 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 250 V C 2.057 178.127 176.094 -0.039 0.000 1.049 250 V CA 1.870 64.098 62.300 -0.120 0.000 1.024 250 V CB -0.708 30.971 31.823 -0.239 0.000 0.648 250 V HN 0.239 nan 8.190 nan 0.000 0.447 251 Y N 1.141 121.440 120.300 -0.002 0.000 2.181 251 Y HA -0.202 4.348 4.550 -0.000 0.000 0.288 251 Y C 2.830 178.728 175.900 -0.003 0.000 1.146 251 Y CA 1.609 59.708 58.100 -0.002 0.000 1.164 251 Y CB -1.557 36.902 38.460 -0.003 0.000 0.982 251 Y HN 0.240 nan 8.280 nan 0.000 0.515 252 T N -0.509 114.140 114.554 0.158 0.000 2.708 252 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 252 T C 2.227 176.960 174.700 0.055 0.000 1.037 252 T CA 1.673 63.823 62.100 0.084 0.000 1.146 252 T CB -0.810 68.091 68.868 0.055 0.000 0.865 252 T HN 0.105 nan 8.240 nan 0.000 0.435 253 V N 1.600 121.538 119.914 0.041 0.000 2.343 253 V HA -0.104 4.016 4.120 -0.000 0.000 0.247 253 V C 2.424 178.537 176.094 0.031 0.000 1.051 253 V CA 1.260 63.575 62.300 0.025 0.000 1.036 253 V CB -0.715 31.114 31.823 0.010 0.000 0.654 253 V HN 0.306 nan 8.190 nan 0.000 0.451 254 L N 0.328 121.578 121.223 0.045 0.000 2.042 254 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 254 L C 2.475 179.373 176.870 0.046 0.000 1.076 254 L CA 2.041 56.910 54.840 0.049 0.000 0.749 254 L CB -0.753 41.350 42.059 0.074 0.000 0.893 254 L HN 0.198 nan 8.230 nan 0.000 0.432 255 R N -0.577 119.956 120.500 0.055 0.000 2.090 255 R HA -0.087 4.253 4.340 -0.000 0.000 0.228 255 R C 2.249 178.563 176.300 0.024 0.000 1.110 255 R CA 1.660 57.782 56.100 0.037 0.000 0.973 255 R CB -0.304 30.017 30.300 0.036 0.000 0.869 255 R HN 0.605 nan 8.270 nan 0.000 0.440 256 Q N -0.404 119.410 119.800 0.024 0.000 2.049 256 Q HA -0.093 4.247 4.340 -0.000 0.000 0.198 256 Q C 1.570 177.577 176.000 0.013 0.000 0.971 256 Q CA 1.635 57.448 55.803 0.016 0.000 0.833 256 Q CB 0.025 28.772 28.738 0.015 0.000 0.896 256 Q HN 0.457 nan 8.270 nan 0.000 0.434 257 E N -0.580 119.629 120.200 0.014 0.000 2.447 257 E HA 0.070 4.420 4.350 -0.000 0.000 0.195 257 E C 0.679 177.286 176.600 0.011 0.000 1.028 257 E CA 0.278 56.684 56.400 0.011 0.000 0.876 257 E CB 0.496 30.202 29.700 0.009 0.000 0.885 257 E HN 0.503 nan 8.360 nan 0.000 0.500 258 G N 1.916 110.725 108.800 0.015 0.000 2.168 258 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.257 258 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.257 258 G C 0.265 175.173 174.900 0.014 0.000 0.997 258 G CA 0.959 46.067 45.100 0.014 0.000 0.708 258 G HN 0.343 nan 8.290 nan 0.000 0.520 259 T N -1.544 113.019 114.554 0.014 0.000 2.893 259 T HA 0.490 4.840 4.350 -0.000 0.000 0.337 259 T C 0.435 175.141 174.700 0.011 0.000 1.587 259 T CA 0.524 62.631 62.100 0.011 0.000 1.066 259 T CB 1.341 70.213 68.868 0.006 0.000 1.414 259 T HN 0.550 nan 8.240 nan 0.000 0.488 260 Q N 2.583 122.387 119.800 0.007 0.000 2.220 260 Q HA 0.244 4.584 4.340 -0.000 0.000 0.205 260 Q C 1.021 177.018 176.000 -0.005 0.000 0.865 260 Q CA -0.096 55.708 55.803 0.001 0.000 0.960 260 Q CB 0.001 28.738 28.738 -0.002 0.000 1.097 260 Q HN 0.739 nan 8.270 nan 0.000 0.493 261 K N 1.305 121.703 120.400 -0.003 0.000 2.059 261 K HA -0.124 4.196 4.320 -0.000 0.000 0.212 261 K C 1.195 177.791 176.600 -0.008 0.000 1.050 261 K CA 1.620 57.903 56.287 -0.006 0.000 0.927 261 K CB -0.060 32.438 32.500 -0.004 0.000 0.714 261 K HN 0.276 nan 8.250 nan 0.000 0.447 262 N N 0.774 119.470 118.700 -0.006 0.000 2.501 262 N HA -0.043 4.697 4.740 -0.000 0.000 0.195 262 N C 0.860 176.363 175.510 -0.011 0.000 1.213 262 N CA 0.706 53.752 53.050 -0.007 0.000 0.864 262 N CB 0.642 39.127 38.487 -0.004 0.000 0.999 262 N HN 0.144 nan 8.380 nan 0.000 0.454 263 V N -3.476 116.429 119.914 -0.014 0.000 3.398 263 V HA 0.224 4.344 4.120 -0.000 0.000 0.298 263 V C 1.745 177.825 176.094 -0.024 0.000 1.496 263 V CA -0.217 62.070 62.300 -0.021 0.000 1.044 263 V CB -0.003 31.804 31.823 -0.027 0.000 0.880 263 V HN -0.089 nan 8.190 nan 0.000 0.443 264 I N 3.305 123.862 120.570 -0.021 0.000 2.264 264 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 264 I C 2.611 178.714 176.117 -0.022 0.000 1.111 264 I CA 2.392 63.679 61.300 -0.022 0.000 1.382 264 I CB -0.925 37.063 38.000 -0.020 0.000 1.060 264 I HN 0.584 nan 8.210 nan 0.000 0.418 265 D N 1.479 121.867 120.400 -0.019 0.000 2.265 265 D HA -0.208 4.432 4.640 -0.000 0.000 0.208 265 D C 1.643 177.932 176.300 -0.019 0.000 0.977 265 D CA 1.104 55.093 54.000 -0.018 0.000 0.871 265 D CB -0.541 40.250 40.800 -0.015 0.000 0.925 265 D HN 0.604 nan 8.370 nan 0.000 0.485 266 I N -3.469 117.088 120.570 -0.022 0.000 3.904 266 I HA 0.263 4.433 4.170 -0.000 0.000 0.333 266 I C 0.375 176.476 176.117 -0.026 0.000 1.361 266 I CA -0.535 60.752 61.300 -0.023 0.000 1.116 266 I CB -0.146 37.839 38.000 -0.025 0.000 1.028 266 I HN -0.246 nan 8.210 nan 0.000 0.398 267 M N 2.124 121.708 119.600 -0.026 0.000 2.238 267 M HA 0.297 4.777 4.480 -0.000 0.000 0.350 267 M C 0.015 176.301 176.300 -0.022 0.000 1.138 267 M CA -0.288 54.996 55.300 -0.027 0.000 1.040 267 M CB 1.714 34.296 32.600 -0.031 0.000 1.639 267 M HN 0.249 nan 8.290 nan 0.000 0.451 268 Q N 2.707 122.497 119.800 -0.016 0.000 2.286 268 Q HA 0.072 4.412 4.340 -0.000 0.000 0.290 268 Q C -0.312 175.674 176.000 -0.024 0.000 1.049 268 Q CA 0.139 55.935 55.803 -0.010 0.000 0.923 268 Q CB 0.774 29.516 28.738 0.007 0.000 1.183 268 Q HN 0.780 nan 8.270 nan 0.000 0.383 269 T N 0.901 115.436 114.554 -0.032 0.000 2.816 269 T HA 0.162 4.512 4.350 -0.000 0.000 0.282 269 T C 0.975 175.617 174.700 -0.097 0.000 0.993 269 T CA -0.411 61.653 62.100 -0.060 0.000 0.994 269 T CB 1.173 70.007 68.868 -0.056 0.000 1.025 269 T HN 0.859 nan 8.240 nan 0.000 0.529 270 R N 0.900 121.295 120.500 -0.175 0.000 2.083 270 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 270 R C 2.176 178.236 176.300 -0.401 0.000 1.137 270 R CA 2.174 58.055 56.100 -0.365 0.000 0.951 270 R CB -0.659 29.348 30.300 -0.488 0.000 0.851 270 R HN 0.819 nan 8.270 nan 0.000 0.434 271 N N -0.117 118.448 118.700 -0.224 0.000 2.104 271 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 271 N C 1.574 177.124 175.510 0.068 0.000 1.024 271 N CA 1.625 54.654 53.050 -0.035 0.000 0.853 271 N CB -0.063 38.425 38.487 0.002 0.000 1.008 271 N HN 0.455 nan 8.380 nan 0.000 0.424 272 E N 0.703 120.915 120.200 0.021 0.000 2.077 272 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 272 E C 2.038 178.693 176.600 0.092 0.000 0.989 272 E CA 0.680 57.113 56.400 0.056 0.000 0.800 272 E CB -0.076 29.637 29.700 0.023 0.000 0.746 272 E HN 0.227 nan 8.360 nan 0.000 0.452 273 L N 0.372 121.638 121.223 0.072 0.000 2.005 273 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 273 L C 2.115 179.129 176.870 0.239 0.000 1.072 273 L CA 1.722 56.641 54.840 0.130 0.000 0.744 273 L CB -0.674 41.452 42.059 0.112 0.000 0.895 273 L HN 0.060 nan 8.230 nan 0.000 0.433 274 Y N 0.872 121.150 120.300 -0.037 0.000 2.193 274 Y HA -0.247 4.303 4.550 -0.000 0.000 0.285 274 Y C 2.644 178.598 175.900 0.090 0.000 1.166 274 Y CA 1.651 59.693 58.100 -0.097 0.000 1.181 274 Y CB -0.778 37.423 38.460 -0.431 0.000 0.976 274 Y HN 0.449 nan 8.280 nan 0.000 0.520 275 E N -0.653 119.770 120.200 0.371 0.000 2.072 275 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 275 E C 2.295 179.025 176.600 0.216 0.000 0.982 275 E CA 1.336 57.937 56.400 0.334 0.000 0.803 275 E CB -0.219 29.642 29.700 0.269 0.000 0.755 275 E HN 0.474 nan 8.360 nan 0.000 0.453 276 S N 1.396 117.198 115.700 0.170 0.000 2.442 276 S HA -0.128 4.342 4.470 -0.000 0.000 0.236 276 S C 1.886 176.561 174.600 0.124 0.000 1.007 276 S CA 1.019 59.297 58.200 0.131 0.000 0.965 276 S CB -0.587 62.679 63.200 0.110 0.000 0.773 276 S HN 0.443 nan 8.310 nan 0.000 0.504 277 I N -2.759 117.885 120.570 0.123 0.000 3.927 277 I HA 0.384 4.554 4.170 -0.000 0.000 0.332 277 I C -0.436 175.738 176.117 0.095 0.000 1.485 277 I CA -0.617 60.728 61.300 0.074 0.000 1.131 277 I CB -0.462 37.540 38.000 0.003 0.000 1.092 277 I HN -0.067 nan 8.210 nan 0.000 0.410 278 N N 1.692 120.505 118.700 0.189 0.000 2.721 278 N HA -0.317 4.423 4.740 -0.000 0.000 0.249 278 N C 0.571 176.247 175.510 0.277 0.000 1.072 278 N CA 1.283 54.501 53.050 0.281 0.000 0.710 278 N CB -1.777 36.916 38.487 0.342 0.000 0.993 278 N HN 0.762 nan 8.380 nan 0.000 0.547 279 Y N 0.325 120.572 120.300 -0.089 0.000 2.114 279 Y HA -0.329 4.221 4.550 -0.000 0.000 0.282 279 Y C 1.968 177.741 175.900 -0.211 0.000 1.165 279 Y CA 2.094 59.968 58.100 -0.376 0.000 1.148 279 Y CB -0.329 37.589 38.460 -0.902 0.000 0.972 279 Y HN 0.315 nan 8.280 nan 0.000 0.504 280 Y N -0.120 120.394 120.300 0.356 0.000 2.293 280 Y HA -0.259 4.291 4.550 -0.000 0.000 0.291 280 Y C 2.757 178.750 175.900 0.154 0.000 1.137 280 Y CA 1.564 59.825 58.100 0.268 0.000 1.202 280 Y CB -0.805 37.797 38.460 0.237 0.000 0.990 280 Y HN 0.228 nan 8.280 nan 0.000 0.537 281 Q N -0.145 119.840 119.800 0.309 0.000 2.170 281 Q HA -0.117 4.223 4.340 -0.000 0.000 0.203 281 Q C 0.086 176.107 176.000 0.034 0.000 0.976 281 Q CA 0.759 56.651 55.803 0.150 0.000 0.858 281 Q CB -0.050 28.754 28.738 0.109 0.000 0.907 281 Q HN 0.287 nan 8.270 nan 0.000 0.433 282 F N 0.000 119.892 119.950 -0.097 0.000 2.286 282 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 282 F CA 0.000 57.907 58.000 -0.155 0.000 1.383 282 F CB 0.000 38.848 39.000 -0.253 0.000 1.145 282 F HN 0.000 nan 8.300 nan 0.000 0.574