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 1o5q_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 0.000 175.358 175.328 0.050 0.000 0.993 4 H CA 0.000 56.072 56.048 0.040 0.000 1.023 4 H CB 0.000 nan 29.762 nan 0.000 1.292 5 S N 3.204 118.942 115.700 0.062 0.000 2.789 5 S HA 0.479 4.949 4.470 -0.000 0.000 0.286 5 S C -1.943 172.716 174.600 0.099 0.000 1.153 5 S CA -0.902 57.347 58.200 0.082 0.000 1.084 5 S CB 1.470 64.719 63.200 0.082 0.000 1.036 5 S HN 0.685 nan 8.310 nan 0.000 0.484 6 P HA -0.017 nan 4.420 nan 0.000 0.219 6 P C 1.505 178.886 177.300 0.134 0.000 1.146 6 P CA 1.199 64.371 63.100 0.119 0.000 0.808 6 P CB -0.170 31.600 31.700 0.117 0.000 0.779 7 G N 0.185 109.072 108.800 0.144 0.000 2.408 7 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 7 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 7 G C 1.686 176.671 174.900 0.143 0.000 1.150 7 G CA 0.437 45.611 45.100 0.122 0.000 0.776 7 G HN 0.312 nan 8.290 nan 0.000 0.542 8 Q N 0.083 119.955 119.800 0.120 0.000 2.046 8 Q HA 0.069 4.409 4.340 -0.000 0.000 0.200 8 Q C 3.058 179.114 176.000 0.093 0.000 0.975 8 Q CA 1.109 56.968 55.803 0.094 0.000 0.836 8 Q CB -0.255 28.527 28.738 0.073 0.000 0.896 8 Q HN 0.448 nan 8.270 nan 0.000 0.428 9 A N 0.608 123.491 122.820 0.105 0.000 1.908 9 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 9 A C 1.871 179.525 177.584 0.116 0.000 1.181 9 A CA 1.345 53.441 52.037 0.098 0.000 0.627 9 A CB -0.814 18.251 19.000 0.108 0.000 0.818 9 A HN 0.439 nan 8.150 nan 0.000 0.445 10 F N 0.511 120.465 119.950 0.008 0.000 2.102 10 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 10 F C 2.425 178.221 175.800 -0.007 0.000 1.105 10 F CA 1.881 59.878 58.000 -0.004 0.000 1.239 10 F CB -0.292 38.687 39.000 -0.034 0.000 0.991 10 F HN 0.115 nan 8.300 nan 0.000 0.474 11 R N -0.055 120.471 120.500 0.045 0.000 2.120 11 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 11 R C 2.386 178.629 176.300 -0.094 0.000 1.123 11 R CA 1.167 57.239 56.100 -0.046 0.000 0.975 11 R CB -0.766 29.561 30.300 0.044 0.000 0.866 11 R HN 0.385 nan 8.270 nan 0.000 0.446 12 A N 1.104 123.893 122.820 -0.051 0.000 1.930 12 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 12 A C 2.351 179.884 177.584 -0.084 0.000 1.175 12 A CA 1.419 53.428 52.037 -0.046 0.000 0.627 12 A CB -0.528 18.466 19.000 -0.010 0.000 0.815 12 A HN 0.373 nan 8.150 nan 0.000 0.443 13 A N -0.258 122.487 122.820 -0.125 0.000 1.877 13 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 13 A C 1.976 179.448 177.584 -0.187 0.000 1.186 13 A CA 1.701 53.652 52.037 -0.143 0.000 0.620 13 A CB -0.636 18.267 19.000 -0.162 0.000 0.822 13 A HN 0.411 nan 8.150 nan 0.000 0.443 14 L N -0.478 120.568 121.223 -0.296 0.000 2.265 14 L HA -0.128 4.212 4.340 -0.000 0.000 0.215 14 L C 2.842 179.628 176.870 -0.140 0.000 1.117 14 L CA 1.545 56.237 54.840 -0.246 0.000 0.782 14 L CB -0.545 41.334 42.059 -0.300 0.000 0.914 14 L HN 0.410 nan 8.230 nan 0.000 0.441 15 A N 0.321 123.073 122.820 -0.114 0.000 1.930 15 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 15 A C 2.226 179.776 177.584 -0.056 0.000 1.176 15 A CA 1.411 53.406 52.037 -0.070 0.000 0.632 15 A CB -0.319 18.650 19.000 -0.053 0.000 0.819 15 A HN 0.522 nan 8.150 nan 0.000 0.445 16 K N -0.511 119.854 120.400 -0.058 0.000 2.426 16 K HA 0.182 4.502 4.320 -0.000 0.000 0.193 16 K C 0.316 176.889 176.600 -0.045 0.000 1.028 16 K CA 0.532 56.793 56.287 -0.044 0.000 1.047 16 K CB 0.248 32.727 32.500 -0.036 0.000 0.821 16 K HN 0.388 nan 8.250 nan 0.000 0.513 17 E N 0.651 120.817 120.200 -0.057 0.000 2.290 17 E HA 0.245 4.595 4.350 -0.000 0.000 0.274 17 E C -1.911 174.655 176.600 -0.057 0.000 0.889 17 E CA -0.800 55.570 56.400 -0.051 0.000 0.760 17 E CB 1.468 31.141 29.700 -0.046 0.000 1.206 17 E HN 0.206 nan 8.360 nan 0.000 0.419 18 N N 4.412 123.085 118.700 -0.045 0.000 2.519 18 N HA 0.387 5.127 4.740 -0.000 0.000 0.291 18 N C -2.945 172.542 175.510 -0.040 0.000 1.107 18 N CA -1.348 51.673 53.050 -0.047 0.000 0.904 18 N CB 1.732 40.196 38.487 -0.040 0.000 1.500 18 N HN 0.189 nan 8.380 nan 0.000 0.510 19 P HA 0.159 nan 4.420 nan 0.000 0.275 19 P C -0.958 176.317 177.300 -0.041 0.000 1.228 19 P CA -0.581 62.481 63.100 -0.064 0.000 0.786 19 P CB 0.616 32.264 31.700 -0.086 0.000 0.927 20 L N 2.935 124.120 121.223 -0.063 0.000 2.361 20 L HA 0.120 4.460 4.340 -0.000 0.000 0.278 20 L C 0.004 176.893 176.870 0.032 0.000 1.113 20 L CA 0.426 55.242 54.840 -0.041 0.000 0.849 20 L CB -0.245 41.742 42.059 -0.120 0.000 1.155 20 L HN 0.306 nan 8.230 nan 0.000 0.452 21 Q N 6.166 126.047 119.800 0.134 0.000 2.307 21 Q HA 0.390 4.730 4.340 -0.000 0.000 0.259 21 Q C -0.971 175.219 176.000 0.316 0.000 0.998 21 Q CA 0.167 56.159 55.803 0.316 0.000 0.923 21 Q CB 1.103 30.093 28.738 0.420 0.000 1.196 21 Q HN 0.620 nan 8.270 nan 0.000 0.416 22 I N 3.657 124.379 120.570 0.253 0.000 2.382 22 I HA 0.295 4.465 4.170 -0.000 0.000 0.286 22 I C -0.220 176.007 176.117 0.183 0.000 1.002 22 I CA -1.057 60.352 61.300 0.181 0.000 1.135 22 I CB 1.483 39.558 38.000 0.124 0.000 1.288 22 I HN 0.292 nan 8.210 nan 0.000 0.448 23 V N 2.615 122.554 119.914 0.041 0.000 2.581 23 V HA 0.825 4.945 4.120 -0.000 0.000 0.303 23 V C 0.490 176.629 176.094 0.076 0.000 1.041 23 V CA -0.537 61.753 62.300 -0.017 0.000 0.907 23 V CB 1.291 32.841 31.823 -0.454 0.000 0.994 23 V HN 0.761 nan 8.190 nan 0.000 0.442 24 G N 2.428 111.334 108.800 0.176 0.000 2.483 24 G HA2 0.585 4.545 3.960 -0.000 0.000 0.248 24 G HA3 0.585 4.545 3.960 -0.000 0.000 0.248 24 G C -0.103 174.872 174.900 0.126 0.000 1.248 24 G CA -0.048 45.193 45.100 0.236 0.000 0.838 24 G HN 1.739 nan 8.290 nan 0.000 0.566 25 A N 2.220 125.097 122.820 0.094 0.000 2.340 25 A HA 0.519 4.839 4.320 -0.000 0.000 0.297 25 A C 0.819 178.424 177.584 0.036 0.000 1.195 25 A CA -0.631 51.467 52.037 0.102 0.000 0.769 25 A CB 1.129 20.183 19.000 0.090 0.000 1.163 25 A HN 0.659 nan 8.150 nan 0.000 0.472 26 I N 1.752 122.341 120.570 0.032 0.000 2.454 26 I HA -0.099 4.071 4.170 -0.000 0.000 0.254 26 I C 0.615 176.661 176.117 -0.119 0.000 1.156 26 I CA 1.598 62.839 61.300 -0.099 0.000 1.433 26 I CB -0.424 37.525 38.000 -0.086 0.000 1.082 26 I HN 0.871 nan 8.210 nan 0.000 0.432 27 N N -2.095 116.544 118.700 -0.101 0.000 3.106 27 N HA 0.388 5.128 4.740 -0.000 0.000 0.253 27 N C 0.374 175.873 175.510 -0.017 0.000 1.506 27 N CA -0.138 52.863 53.050 -0.082 0.000 0.876 27 N CB 0.343 38.756 38.487 -0.124 0.000 1.452 27 N HN -0.195 nan 8.380 nan 0.000 0.542 28 A N -0.084 122.731 122.820 -0.008 0.000 1.978 28 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 28 A C 1.773 179.392 177.584 0.058 0.000 1.170 28 A CA 1.825 53.876 52.037 0.023 0.000 0.636 28 A CB -1.058 17.949 19.000 0.012 0.000 0.810 28 A HN 0.785 nan 8.150 nan 0.000 0.448 29 N N -0.676 118.062 118.700 0.063 0.000 2.084 29 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 29 N C 1.545 177.198 175.510 0.238 0.000 1.030 29 N CA 1.761 54.889 53.050 0.130 0.000 0.849 29 N CB -0.377 38.193 38.487 0.137 0.000 1.012 29 N HN 0.572 nan 8.380 nan 0.000 0.423 30 H N 0.367 119.459 119.070 0.038 0.000 2.491 30 H HA 0.166 4.722 4.556 -0.000 0.000 0.290 30 H C 1.874 177.224 175.328 0.038 0.000 1.050 30 H CA 0.891 56.963 56.048 0.041 0.000 1.309 30 H CB -0.390 29.401 29.762 0.048 0.000 1.392 30 H HN 0.379 nan 8.280 nan 0.000 0.554 31 A N 0.488 123.403 122.820 0.158 0.000 1.898 31 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 31 A C 2.395 180.039 177.584 0.099 0.000 1.181 31 A CA 0.976 53.076 52.037 0.104 0.000 0.620 31 A CB -0.685 18.362 19.000 0.078 0.000 0.819 31 A HN 0.341 nan 8.150 nan 0.000 0.442 32 L N -0.585 120.698 121.223 0.099 0.000 2.093 32 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 32 L C 2.530 179.452 176.870 0.086 0.000 1.085 32 L CA 0.804 55.698 54.840 0.090 0.000 0.755 32 L CB -0.478 41.631 42.059 0.084 0.000 0.904 32 L HN 0.380 nan 8.230 nan 0.000 0.435 33 L N -0.445 120.825 121.223 0.077 0.000 2.027 33 L HA -0.185 4.155 4.340 -0.000 0.000 0.206 33 L C 2.918 179.835 176.870 0.078 0.000 1.074 33 L CA 1.208 56.075 54.840 0.047 0.000 0.745 33 L CB -0.775 41.265 42.059 -0.032 0.000 0.898 33 L HN 0.236 nan 8.230 nan 0.000 0.433 34 A N -0.473 122.399 122.820 0.085 0.000 1.940 34 A HA -0.312 4.008 4.320 -0.000 0.000 0.219 34 A C 2.251 179.988 177.584 0.254 0.000 1.176 34 A CA 2.076 54.203 52.037 0.150 0.000 0.631 34 A CB -0.614 18.402 19.000 0.027 0.000 0.814 34 A HN 0.518 nan 8.150 nan 0.000 0.446 35 Q N -0.525 119.372 119.800 0.161 0.000 2.050 35 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 35 Q C 2.233 178.299 176.000 0.110 0.000 0.980 35 Q CA 1.585 57.472 55.803 0.140 0.000 0.840 35 Q CB -0.115 28.686 28.738 0.105 0.000 0.898 35 Q HN 0.680 nan 8.270 nan 0.000 0.424 36 R N -0.340 120.216 120.500 0.094 0.000 2.193 36 R HA -0.078 4.262 4.340 -0.000 0.000 0.229 36 R C 1.940 178.271 176.300 0.053 0.000 1.110 36 R CA 0.890 57.030 56.100 0.066 0.000 0.988 36 R CB -0.181 30.155 30.300 0.060 0.000 0.871 36 R HN 0.233 nan 8.270 nan 0.000 0.458 37 A N 0.052 122.926 122.820 0.090 0.000 2.208 37 A HA 0.209 4.529 4.320 -0.000 0.000 0.209 37 A C 1.458 178.979 177.584 -0.106 0.000 1.161 37 A CA 0.818 52.882 52.037 0.045 0.000 0.782 37 A CB 0.021 19.139 19.000 0.196 0.000 0.816 37 A HN 0.437 nan 8.150 nan 0.000 0.477 38 G N -2.525 106.241 108.800 -0.057 0.000 2.159 38 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.227 38 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.227 38 G C -0.045 174.751 174.900 -0.174 0.000 0.986 38 G CA 0.015 45.038 45.100 -0.129 0.000 0.651 38 G HN 0.399 nan 8.290 nan 0.000 0.523 39 Y N 0.801 121.109 120.300 0.014 0.000 2.411 39 Y HA 0.347 4.897 4.550 -0.000 0.000 0.333 39 Y C 1.802 177.723 175.900 0.035 0.000 1.186 39 Y CA 0.220 58.335 58.100 0.024 0.000 1.381 39 Y CB 0.792 39.274 38.460 0.037 0.000 1.273 39 Y HN 0.066 nan 8.280 nan 0.000 0.546 40 Q N 1.821 121.729 119.800 0.180 0.000 2.376 40 Q HA 0.311 4.651 4.340 -0.000 0.000 0.206 40 Q C -0.019 176.066 176.000 0.142 0.000 0.921 40 Q CA 0.451 56.322 55.803 0.112 0.000 0.911 40 Q CB 0.562 29.327 28.738 0.045 0.000 1.032 40 Q HN 0.664 nan 8.270 nan 0.000 0.510 41 A N 0.653 123.590 122.820 0.196 0.000 2.594 41 A HA 0.700 5.020 4.320 -0.000 0.000 0.295 41 A C -0.812 176.903 177.584 0.219 0.000 1.071 41 A CA -0.810 51.366 52.037 0.231 0.000 0.685 41 A CB 1.134 20.311 19.000 0.296 0.000 1.285 41 A HN 0.172 nan 8.150 nan 0.000 0.405 42 I N -1.907 118.785 120.570 0.204 0.000 3.170 42 I HA 0.860 5.030 4.170 -0.000 0.000 0.312 42 I C -0.948 175.306 176.117 0.228 0.000 1.085 42 I CA -1.104 60.297 61.300 0.168 0.000 0.999 42 I CB 1.984 40.051 38.000 0.111 0.000 1.233 42 I HN 0.692 nan 8.210 nan 0.000 0.467 43 Y N 2.074 122.399 120.300 0.043 0.000 2.512 43 Y HA 0.681 5.231 4.550 -0.000 0.000 0.348 43 Y C -1.647 174.264 175.900 0.019 0.000 0.990 43 Y CA -1.293 56.828 58.100 0.036 0.000 1.033 43 Y CB 2.108 40.603 38.460 0.059 0.000 1.259 43 Y HN 0.605 nan 8.280 nan 0.000 0.461 44 L N 5.612 126.467 121.223 -0.613 0.000 2.313 44 L HA 0.485 4.825 4.340 -0.000 0.000 0.273 44 L C -0.517 175.825 176.870 -0.879 0.000 1.028 44 L CA -0.152 54.378 54.840 -0.517 0.000 0.871 44 L CB 0.703 42.574 42.059 -0.313 0.000 1.242 44 L HN 0.608 nan 8.230 nan 0.000 0.434 45 S N 2.840 118.178 115.700 -0.604 0.000 2.531 45 S HA 0.367 4.837 4.470 -0.000 0.000 0.279 45 S C 1.471 175.975 174.600 -0.160 0.000 1.305 45 S CA 0.185 58.208 58.200 -0.294 0.000 1.058 45 S CB 1.069 64.324 63.200 0.093 0.000 0.899 45 S HN 0.893 nan 8.310 nan 0.000 0.493 46 G N 4.081 112.845 108.800 -0.059 0.000 2.402 46 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.216 46 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.216 46 G C 1.389 176.293 174.900 0.006 0.000 1.162 46 G CA 0.599 45.694 45.100 -0.008 0.000 0.777 46 G HN 0.932 nan 8.290 nan 0.000 0.539 47 G N 0.730 109.552 108.800 0.037 0.000 2.432 47 G HA2 0.056 4.016 3.960 -0.000 0.000 0.219 47 G HA3 0.056 4.016 3.960 -0.000 0.000 0.219 47 G C 1.718 176.594 174.900 -0.040 0.000 1.135 47 G CA 1.346 46.467 45.100 0.034 0.000 0.767 47 G HN 0.584 nan 8.290 nan 0.000 0.550 48 G N 0.206 108.934 108.800 -0.120 0.000 2.403 48 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.216 48 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.216 48 G C 1.704 176.430 174.900 -0.291 0.000 1.154 48 G CA 0.999 45.892 45.100 -0.345 0.000 0.784 48 G HN 0.309 nan 8.290 nan 0.000 0.538 49 V N 1.281 121.097 119.914 -0.163 0.000 2.515 49 V HA -0.071 4.049 4.120 -0.000 0.000 0.250 49 V C 3.192 179.243 176.094 -0.071 0.000 1.058 49 V CA 1.888 64.118 62.300 -0.116 0.000 1.064 49 V CB -0.463 31.314 31.823 -0.077 0.000 0.675 49 V HN 0.469 nan 8.190 nan 0.000 0.461 50 A N -0.042 122.753 122.820 -0.041 0.000 1.854 50 A HA 0.048 4.368 4.320 -0.000 0.000 0.214 50 A C 2.389 179.979 177.584 0.010 0.000 1.192 50 A CA 1.717 53.753 52.037 -0.001 0.000 0.611 50 A CB -0.765 18.250 19.000 0.026 0.000 0.832 50 A HN 0.511 nan 8.150 nan 0.000 0.442 51 A N -0.825 122.001 122.820 0.009 0.000 1.929 51 A HA 0.245 4.565 4.320 -0.000 0.000 0.216 51 A C 2.281 179.952 177.584 0.145 0.000 1.176 51 A CA 1.855 53.951 52.037 0.099 0.000 0.628 51 A CB -1.048 18.069 19.000 0.194 0.000 0.816 51 A HN 0.641 nan 8.150 nan 0.000 0.444 52 G N -1.444 107.330 108.800 -0.043 0.000 2.447 52 G HA2 0.051 4.011 3.960 -0.000 0.000 0.211 52 G HA3 0.051 4.011 3.960 -0.000 0.000 0.211 52 G C 1.759 176.674 174.900 0.025 0.000 1.184 52 G CA 1.026 46.145 45.100 0.031 0.000 0.813 52 G HN 0.445 nan 8.290 nan 0.000 0.540 53 S N 0.274 115.946 115.700 -0.048 0.000 2.406 53 S HA 0.130 4.600 4.470 -0.000 0.000 0.228 53 S C 2.011 176.607 174.600 -0.007 0.000 1.020 53 S CA 0.578 58.761 58.200 -0.029 0.000 0.965 53 S CB -0.065 63.101 63.200 -0.057 0.000 0.798 53 S HN 0.243 nan 8.310 nan 0.000 0.488 54 L N -0.282 120.940 121.223 -0.001 0.000 2.701 54 L HA 0.335 4.675 4.340 -0.000 0.000 0.238 54 L C 1.456 178.343 176.870 0.028 0.000 1.106 54 L CA 0.270 55.115 54.840 0.009 0.000 0.898 54 L CB -0.262 41.798 42.059 0.002 0.000 1.188 54 L HN 0.407 nan 8.230 nan 0.000 0.508 55 G N 1.747 110.578 108.800 0.050 0.000 2.225 55 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.267 55 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.267 55 G C -0.068 174.865 174.900 0.055 0.000 1.024 55 G CA 0.291 45.431 45.100 0.067 0.000 0.784 55 G HN 0.239 nan 8.290 nan 0.000 0.507 56 L N 0.602 121.854 121.223 0.050 0.000 2.342 56 L HA 0.577 4.917 4.340 -0.000 0.000 0.271 56 L C -1.675 175.226 176.870 0.052 0.000 1.008 56 L CA -2.609 52.257 54.840 0.043 0.000 0.818 56 L CB 2.217 44.296 42.059 0.032 0.000 1.296 56 L HN -0.086 nan 8.230 nan 0.000 0.427 57 P HA -0.014 nan 4.420 nan 0.000 0.272 57 P C -0.922 176.407 177.300 0.048 0.000 1.230 57 P CA -0.279 62.852 63.100 0.052 0.000 0.788 57 P CB 0.752 32.477 31.700 0.042 0.000 0.949 58 D N 1.509 121.939 120.400 0.051 0.000 2.671 58 D HA 0.112 4.752 4.640 -0.000 0.000 0.228 58 D C -0.199 176.120 176.300 0.033 0.000 1.102 58 D CA 0.149 54.176 54.000 0.045 0.000 1.044 58 D CB -1.087 39.743 40.800 0.052 0.000 1.113 58 D HN 0.013 nan 8.370 nan 0.000 0.480 59 L N 0.968 122.210 121.223 0.032 0.000 3.218 59 L HA 0.378 4.718 4.340 -0.000 0.000 0.279 59 L C 1.427 178.311 176.870 0.024 0.000 1.287 59 L CA -0.326 54.528 54.840 0.023 0.000 1.024 59 L CB 0.293 42.366 42.059 0.023 0.000 1.409 59 L HN 0.403 nan 8.230 nan 0.000 0.580 60 G N 0.114 108.933 108.800 0.030 0.000 2.273 60 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.280 60 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.280 60 G C 0.965 175.912 174.900 0.077 0.000 1.047 60 G CA 0.877 46.005 45.100 0.047 0.000 0.869 60 G HN 0.461 nan 8.290 nan 0.000 0.502 61 I N 0.446 121.060 120.570 0.073 0.000 3.265 61 I HA 0.071 4.241 4.170 -0.000 0.000 0.282 61 I C 1.976 178.134 176.117 0.068 0.000 1.207 61 I CA 0.743 62.079 61.300 0.060 0.000 1.449 61 I CB -0.190 37.834 38.000 0.039 0.000 1.121 61 I HN 0.441 nan 8.210 nan 0.000 0.442 62 S N 1.334 117.088 115.700 0.090 0.000 2.589 62 S HA 0.273 4.743 4.470 -0.000 0.000 0.265 62 S C 0.284 174.923 174.600 0.064 0.000 1.342 62 S CA -0.316 57.922 58.200 0.063 0.000 1.005 62 S CB 0.780 64.026 63.200 0.078 0.000 0.909 62 S HN 0.367 nan 8.310 nan 0.000 0.555 63 T N -1.494 112.982 114.554 -0.130 0.000 2.907 63 T HA 0.510 4.860 4.350 -0.000 0.000 0.290 63 T C 0.769 174.978 174.700 -0.818 0.000 1.066 63 T CA -0.721 61.147 62.100 -0.386 0.000 1.012 63 T CB 1.017 69.751 68.868 -0.223 0.000 1.184 63 T HN 0.539 nan 8.240 nan 0.000 0.522 64 L N 0.946 121.454 121.223 -1.192 0.000 2.043 64 L HA -0.017 4.323 4.340 -0.000 0.000 0.212 64 L C 2.107 178.711 176.870 -0.444 0.000 1.075 64 L CA 2.589 56.845 54.840 -0.973 0.000 0.752 64 L CB -1.068 40.633 42.059 -0.596 0.000 0.891 64 L HN 0.982 nan 8.230 nan 0.000 0.432 65 D N -0.992 119.218 120.400 -0.317 0.000 2.149 65 D HA -0.236 4.404 4.640 -0.000 0.000 0.198 65 D C 1.685 177.888 176.300 -0.161 0.000 0.990 65 D CA 1.599 55.485 54.000 -0.189 0.000 0.839 65 D CB -0.065 40.651 40.800 -0.139 0.000 0.948 65 D HN 0.496 nan 8.370 nan 0.000 0.460 66 D N -0.295 119.999 120.400 -0.177 0.000 2.117 66 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 66 D C 2.307 178.534 176.300 -0.122 0.000 0.987 66 D CA 0.749 54.674 54.000 -0.125 0.000 0.829 66 D CB -0.154 40.582 40.800 -0.107 0.000 0.961 66 D HN 0.215 nan 8.370 nan 0.000 0.460 67 V N 1.585 121.402 119.914 -0.161 0.000 2.307 67 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 67 V C 2.710 178.740 176.094 -0.106 0.000 1.045 67 V CA 1.076 63.302 62.300 -0.123 0.000 1.024 67 V CB -0.510 31.243 31.823 -0.117 0.000 0.651 67 V HN 0.177 nan 8.190 nan 0.000 0.449 68 L N -0.332 120.821 121.223 -0.118 0.000 2.083 68 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 68 L C 2.616 179.444 176.870 -0.070 0.000 1.083 68 L CA 1.860 56.648 54.840 -0.086 0.000 0.752 68 L CB -1.111 40.893 42.059 -0.091 0.000 0.899 68 L HN 0.351 nan 8.230 nan 0.000 0.433 69 T N -0.800 113.709 114.554 -0.074 0.000 2.746 69 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 69 T C 1.438 176.106 174.700 -0.052 0.000 1.039 69 T CA 1.588 63.653 62.100 -0.058 0.000 1.142 69 T CB -0.203 68.630 68.868 -0.059 0.000 0.866 69 T HN 0.315 nan 8.240 nan 0.000 0.444 70 D N 0.719 121.082 120.400 -0.062 0.000 2.178 70 D HA 0.045 4.685 4.640 -0.000 0.000 0.202 70 D C 2.028 178.297 176.300 -0.051 0.000 0.974 70 D CA 0.552 54.516 54.000 -0.060 0.000 0.841 70 D CB -0.304 40.449 40.800 -0.078 0.000 0.953 70 D HN 0.381 nan 8.370 nan 0.000 0.478 71 I N 0.729 121.267 120.570 -0.053 0.000 2.179 71 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 71 I C 2.460 178.564 176.117 -0.022 0.000 1.088 71 I CA 0.959 62.236 61.300 -0.038 0.000 1.357 71 I CB -0.117 37.862 38.000 -0.035 0.000 1.051 71 I HN -0.068 nan 8.210 nan 0.000 0.409 72 R N 0.669 121.154 120.500 -0.025 0.000 2.073 72 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 72 R C 2.459 178.753 176.300 -0.009 0.000 1.134 72 R CA 1.257 57.348 56.100 -0.016 0.000 0.952 72 R CB -0.452 29.836 30.300 -0.021 0.000 0.850 72 R HN 0.390 nan 8.270 nan 0.000 0.433 73 R N 0.501 120.992 120.500 -0.016 0.000 2.083 73 R HA -0.093 4.247 4.340 -0.000 0.000 0.237 73 R C 2.406 178.706 176.300 -0.001 0.000 1.137 73 R CA 1.501 57.594 56.100 -0.011 0.000 0.951 73 R CB -0.419 29.869 30.300 -0.020 0.000 0.851 73 R HN 0.215 nan 8.270 nan 0.000 0.434 74 I N 0.289 120.857 120.570 -0.004 0.000 2.133 74 I HA -0.250 3.920 4.170 -0.000 0.000 0.238 74 I C 2.558 178.688 176.117 0.022 0.000 1.074 74 I CA 1.780 63.086 61.300 0.010 0.000 1.342 74 I CB -0.690 37.310 38.000 0.001 0.000 1.053 74 I HN 0.327 nan 8.210 nan 0.000 0.404 75 T N -2.580 111.985 114.554 0.018 0.000 3.051 75 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 75 T C 1.285 176.003 174.700 0.030 0.000 1.127 75 T CA 1.089 63.206 62.100 0.029 0.000 1.107 75 T CB -0.383 68.501 68.868 0.028 0.000 0.898 75 T HN 0.183 nan 8.240 nan 0.000 0.517 76 D N 0.310 120.725 120.400 0.024 0.000 2.234 76 D HA 0.082 4.722 4.640 -0.000 0.000 0.205 76 D C 1.901 178.224 176.300 0.039 0.000 0.962 76 D CA 0.344 54.360 54.000 0.027 0.000 0.855 76 D CB 0.233 41.044 40.800 0.019 0.000 0.951 76 D HN 0.383 nan 8.370 nan 0.000 0.500 77 V N -0.921 119.018 119.914 0.043 0.000 3.572 77 V HA 0.206 4.326 4.120 -0.000 0.000 0.260 77 V C -0.079 176.052 176.094 0.062 0.000 1.324 77 V CA 0.068 62.403 62.300 0.058 0.000 1.068 77 V CB 1.024 32.880 31.823 0.056 0.000 0.837 77 V HN 0.187 nan 8.190 nan 0.000 0.450 78 C N 3.368 122.702 119.300 0.057 0.000 2.298 78 C HA 0.629 5.089 4.460 -0.000 0.000 0.323 78 C C -1.039 173.988 174.990 0.062 0.000 1.284 78 C CA -1.361 57.695 59.018 0.064 0.000 1.577 78 C CB 1.418 29.198 27.740 0.067 0.000 2.249 78 C HN 0.461 nan 8.230 nan 0.000 0.497 79 P HA 0.067 nan 4.420 nan 0.000 0.249 79 P C 0.144 177.490 177.300 0.077 0.000 1.229 79 P CA 0.358 63.497 63.100 0.065 0.000 0.788 79 P CB 0.059 31.794 31.700 0.058 0.000 1.072 80 L N 3.282 124.557 121.223 0.087 0.000 2.490 80 L HA 0.146 4.486 4.340 -0.000 0.000 0.274 80 L C -1.581 175.360 176.870 0.118 0.000 1.201 80 L CA -1.799 53.106 54.840 0.107 0.000 0.869 80 L CB -0.538 41.592 42.059 0.119 0.000 1.123 80 L HN -0.068 nan 8.230 nan 0.000 0.484 81 P HA -0.028 nan 4.420 nan 0.000 0.264 81 P C -0.845 176.541 177.300 0.144 0.000 1.193 81 P CA -0.235 62.968 63.100 0.171 0.000 0.763 81 P CB 1.036 32.920 31.700 0.306 0.000 0.810 82 L N 5.225 126.476 121.223 0.047 0.000 2.280 82 L HA 0.386 4.726 4.340 -0.000 0.000 0.287 82 L C -0.734 176.065 176.870 -0.117 0.000 1.023 82 L CA -0.986 53.857 54.840 0.005 0.000 0.819 82 L CB 0.959 43.021 42.059 0.006 0.000 1.212 82 L HN 0.198 nan 8.230 nan 0.000 0.420 83 L N 6.553 127.718 121.223 -0.097 0.000 2.290 83 L HA 0.595 4.935 4.340 -0.000 0.000 0.284 83 L C -0.824 175.998 176.870 -0.081 0.000 1.078 83 L CA 0.191 54.932 54.840 -0.165 0.000 0.815 83 L CB 1.287 43.356 42.059 0.016 0.000 1.162 83 L HN 0.437 nan 8.230 nan 0.000 0.435 84 V N 3.955 123.774 119.914 -0.158 0.000 2.715 84 V HA 0.359 4.479 4.120 -0.000 0.000 0.310 84 V C -0.641 175.229 176.094 -0.374 0.000 1.054 84 V CA -0.814 61.339 62.300 -0.244 0.000 0.928 84 V CB 1.799 33.538 31.823 -0.140 0.000 1.007 84 V HN 0.763 nan 8.190 nan 0.000 0.437 85 D N 3.164 123.281 120.400 -0.471 0.000 2.380 85 D HA 0.438 5.078 4.640 -0.000 0.000 0.230 85 D C 0.426 176.551 176.300 -0.291 0.000 1.154 85 D CA -0.206 53.436 54.000 -0.598 0.000 0.859 85 D CB 1.688 42.361 40.800 -0.212 0.000 1.045 85 D HN 0.631 nan 8.370 nan 0.000 0.495 86 A N 4.003 126.653 122.820 -0.282 0.000 2.423 86 A HA 0.177 4.497 4.320 -0.000 0.000 0.246 86 A C 0.974 178.459 177.584 -0.165 0.000 1.278 86 A CA 0.077 52.072 52.037 -0.069 0.000 0.903 86 A CB -0.149 18.844 19.000 -0.012 0.000 0.997 86 A HN 0.679 nan 8.150 nan 0.000 0.510 87 D N 0.256 120.534 120.400 -0.203 0.000 3.417 87 D HA -0.294 4.346 4.640 -0.000 0.000 0.163 87 D C 0.884 177.057 176.300 -0.211 0.000 1.070 87 D CA 2.410 56.256 54.000 -0.258 0.000 1.047 87 D CB -0.957 39.499 40.800 -0.573 0.000 0.514 87 D HN 0.759 nan 8.370 nan 0.000 0.532 88 I N -2.107 118.297 120.570 -0.277 0.000 3.749 88 I HA 0.476 4.646 4.170 -0.000 0.000 0.314 88 I C 1.458 177.481 176.117 -0.156 0.000 1.267 88 I CA 0.660 61.848 61.300 -0.186 0.000 1.169 88 I CB -0.186 37.713 38.000 -0.169 0.000 1.009 88 I HN 0.634 nan 8.210 nan 0.000 0.444 89 G N 0.682 109.382 108.800 -0.166 0.000 2.179 89 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.220 89 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.220 89 G C 0.313 175.257 174.900 0.074 0.000 0.990 89 G CA -0.062 45.014 45.100 -0.038 0.000 0.646 89 G HN 0.327 nan 8.290 nan 0.000 0.517 90 F N -1.479 118.445 119.950 -0.043 0.000 2.945 90 F HA -0.262 4.265 4.527 0.000 0.000 0.334 90 F C 1.914 177.690 175.800 -0.040 0.000 0.683 90 F CA 2.426 60.403 58.000 -0.038 0.000 1.044 90 F CB -1.370 37.608 39.000 -0.036 0.000 1.478 90 F HN 0.965 nan 8.300 nan 0.000 0.324 91 G N -2.765 106.083 108.800 0.080 0.000 3.356 91 G HA2 0.530 4.490 3.960 -0.000 0.000 0.178 91 G HA3 0.530 4.490 3.960 -0.000 0.000 0.178 91 G C 0.626 175.498 174.900 -0.047 0.000 1.175 91 G CA 0.616 45.726 45.100 0.017 0.000 0.840 91 G HN 0.307 nan 8.290 nan 0.000 0.658 92 S N -2.242 113.391 115.700 -0.110 0.000 3.897 92 S HA 0.131 4.601 4.470 -0.000 0.000 0.214 92 S C 1.043 175.522 174.600 -0.203 0.000 1.102 92 S CA 1.014 59.137 58.200 -0.128 0.000 1.116 92 S CB -0.871 62.271 63.200 -0.097 0.000 1.288 92 S HN 1.209 nan 8.310 nan 0.000 0.458 93 S N 1.640 117.128 115.700 -0.353 0.000 2.634 93 S HA 0.755 5.225 4.470 -0.000 0.000 0.261 93 S C 1.520 175.804 174.600 -0.526 0.000 1.271 93 S CA 0.112 57.991 58.200 -0.535 0.000 0.985 93 S CB 0.805 63.391 63.200 -1.024 0.000 0.968 93 S HN 0.848 nan 8.310 nan 0.000 0.568 94 A N 0.984 123.546 122.820 -0.430 0.000 1.883 94 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 94 A C 1.836 179.334 177.584 -0.145 0.000 1.186 94 A CA 1.931 53.850 52.037 -0.196 0.000 0.624 94 A CB -1.457 17.520 19.000 -0.038 0.000 0.822 94 A HN 1.078 nan 8.150 nan 0.000 0.444 95 F N -0.204 119.746 119.950 -0.000 0.000 2.451 95 F HA -0.000 4.527 4.527 -0.000 0.000 0.299 95 F C 1.686 177.486 175.800 0.000 0.000 1.101 95 F CA 0.902 58.901 58.000 -0.002 0.000 1.436 95 F CB -1.093 37.905 39.000 -0.003 0.000 1.074 95 F HN 0.215 nan 8.300 nan 0.000 0.553 96 N N 0.844 119.432 118.700 -0.187 0.000 2.173 96 N HA -0.081 4.659 4.740 -0.000 0.000 0.184 96 N C 1.890 177.384 175.510 -0.028 0.000 1.025 96 N CA 0.998 54.009 53.050 -0.066 0.000 0.852 96 N CB -0.075 38.323 38.487 -0.148 0.000 0.998 96 N HN 0.117 nan 8.380 nan 0.000 0.427 97 V N 1.618 121.490 119.914 -0.070 0.000 2.343 97 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 97 V C 2.323 178.415 176.094 -0.003 0.000 1.051 97 V CA 1.933 64.213 62.300 -0.033 0.000 1.036 97 V CB -0.748 31.043 31.823 -0.053 0.000 0.654 97 V HN 0.328 nan 8.190 nan 0.000 0.451 98 A N 0.268 123.091 122.820 0.005 0.000 1.877 98 A HA -0.267 4.053 4.320 -0.000 0.000 0.216 98 A C 2.387 179.980 177.584 0.014 0.000 1.186 98 A CA 2.124 54.171 52.037 0.018 0.000 0.620 98 A CB -0.590 18.438 19.000 0.046 0.000 0.822 98 A HN 0.516 nan 8.150 nan 0.000 0.443 99 R N -0.912 119.611 120.500 0.038 0.000 2.096 99 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 99 R C 2.055 178.358 176.300 0.005 0.000 1.127 99 R CA 2.070 58.186 56.100 0.027 0.000 0.968 99 R CB -0.631 29.702 30.300 0.056 0.000 0.861 99 R HN 0.459 nan 8.270 nan 0.000 0.440 100 T N 0.219 114.784 114.554 0.019 0.000 2.701 100 T HA -0.083 4.267 4.350 -0.000 0.000 0.263 100 T C 1.803 176.506 174.700 0.005 0.000 1.040 100 T CA 1.508 63.625 62.100 0.028 0.000 1.147 100 T CB -0.153 68.762 68.868 0.078 0.000 0.865 100 T HN 0.045 nan 8.240 nan 0.000 0.426 101 V N 1.646 121.558 119.914 -0.004 0.000 2.332 101 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 101 V C 2.433 178.439 176.094 -0.147 0.000 1.055 101 V CA 1.683 63.960 62.300 -0.038 0.000 1.038 101 V CB -0.493 31.317 31.823 -0.021 0.000 0.651 101 V HN 0.487 nan 8.190 nan 0.000 0.450 102 K N -0.301 120.026 120.400 -0.121 0.000 2.097 102 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 102 K C 2.445 178.968 176.600 -0.127 0.000 1.050 102 K CA 1.493 57.691 56.287 -0.149 0.000 0.938 102 K CB -0.279 32.166 32.500 -0.091 0.000 0.718 102 K HN 0.367 nan 8.250 nan 0.000 0.442 103 S N 1.515 117.166 115.700 -0.081 0.000 2.348 103 S HA -0.111 4.359 4.470 -0.000 0.000 0.221 103 S C 2.004 176.562 174.600 -0.070 0.000 1.033 103 S CA 1.119 59.280 58.200 -0.066 0.000 1.010 103 S CB -0.225 62.944 63.200 -0.051 0.000 0.891 103 S HN 0.194 nan 8.310 nan 0.000 0.442 104 I N 1.608 122.143 120.570 -0.059 0.000 2.163 104 I HA -0.258 3.912 4.170 -0.000 0.000 0.243 104 I C 2.722 178.813 176.117 -0.043 0.000 1.085 104 I CA 1.214 62.499 61.300 -0.024 0.000 1.347 104 I CB -0.570 37.453 38.000 0.040 0.000 1.044 104 I HN 0.276 nan 8.210 nan 0.000 0.408 105 A N 0.650 123.349 122.820 -0.202 0.000 1.883 105 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 105 A C 2.376 179.878 177.584 -0.137 0.000 1.186 105 A CA 2.102 53.942 52.037 -0.329 0.000 0.624 105 A CB -0.599 17.932 19.000 -0.782 0.000 0.822 105 A HN 0.363 nan 8.150 nan 0.000 0.444 106 K N -0.394 119.929 120.400 -0.128 0.000 2.147 106 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 106 K C 1.974 178.549 176.600 -0.041 0.000 1.049 106 K CA 1.080 57.322 56.287 -0.075 0.000 0.936 106 K CB -0.287 32.170 32.500 -0.072 0.000 0.722 106 K HN 0.389 nan 8.250 nan 0.000 0.446 107 A N -0.146 122.652 122.820 -0.037 0.000 2.067 107 A HA 0.051 4.371 4.320 -0.000 0.000 0.219 107 A C 1.568 179.150 177.584 -0.003 0.000 1.158 107 A CA 1.530 53.553 52.037 -0.023 0.000 0.661 107 A CB -0.319 18.665 19.000 -0.028 0.000 0.801 107 A HN 0.574 nan 8.150 nan 0.000 0.452 108 G N -3.031 105.778 108.800 0.015 0.000 2.273 108 G HA2 0.270 4.230 3.960 -0.000 0.000 0.162 108 G HA3 0.270 4.230 3.960 -0.000 0.000 0.162 108 G C 0.429 175.374 174.900 0.075 0.000 1.006 108 G CA 0.131 45.255 45.100 0.039 0.000 0.704 108 G HN 1.365 nan 8.290 nan 0.000 0.487 109 A N 0.267 123.150 122.820 0.104 0.000 2.475 109 A HA 0.727 5.047 4.320 -0.000 0.000 0.239 109 A C 1.573 179.299 177.584 0.237 0.000 1.087 109 A CA 1.266 53.390 52.037 0.146 0.000 0.779 109 A CB 0.575 19.692 19.000 0.196 0.000 1.036 109 A HN 1.706 nan 8.150 nan 0.000 0.506 110 A N 0.015 122.849 122.820 0.024 0.000 2.192 110 A HA 0.655 4.975 4.320 -0.000 0.000 0.208 110 A C 0.832 178.022 177.584 -0.658 0.000 1.220 110 A CA 1.275 53.251 52.037 -0.102 0.000 0.900 110 A CB -0.119 18.840 19.000 -0.068 0.000 0.937 110 A HN 2.411 nan 8.150 nan 0.000 0.487 111 A N -0.935 121.409 122.820 -0.794 0.000 2.586 111 A HA 0.648 4.968 4.320 -0.000 0.000 0.291 111 A C -1.507 175.751 177.584 -0.543 0.000 1.062 111 A CA -0.157 51.235 52.037 -1.075 0.000 0.666 111 A CB 0.430 18.775 19.000 -1.092 0.000 1.281 111 A HN 1.380 nan 8.150 nan 0.000 0.421 112 L N -1.822 119.186 121.223 -0.358 0.000 2.600 112 L HA 1.007 5.347 4.340 -0.000 0.000 0.257 112 L C -0.810 176.058 176.870 -0.003 0.000 1.048 112 L CA -0.697 54.070 54.840 -0.121 0.000 0.869 112 L CB 1.656 43.737 42.059 0.036 0.000 1.482 112 L HN 1.223 nan 8.230 nan 0.000 0.408 113 H N 0.429 119.533 119.070 0.057 0.000 2.759 113 H HA 0.840 5.396 4.556 -0.000 0.000 0.354 113 H C -1.035 174.311 175.328 0.029 0.000 1.074 113 H CA -1.113 54.981 56.048 0.076 0.000 1.226 113 H CB 1.418 31.297 29.762 0.195 0.000 1.648 113 H HN 0.925 nan 8.280 nan 0.000 0.529 114 I N 0.490 121.158 120.570 0.163 0.000 2.562 114 I HA 0.591 4.761 4.170 -0.000 0.000 0.301 114 I C -0.253 175.856 176.117 -0.013 0.000 1.003 114 I CA -0.998 60.330 61.300 0.046 0.000 1.127 114 I CB 1.874 39.857 38.000 -0.028 0.000 1.304 114 I HN 0.977 nan 8.210 nan 0.000 0.446 115 E N 3.058 123.217 120.200 -0.068 0.000 2.281 115 E HA 0.415 4.765 4.350 -0.000 0.000 0.262 115 E C -0.895 175.619 176.600 -0.143 0.000 0.933 115 E CA -0.543 55.779 56.400 -0.131 0.000 0.809 115 E CB 1.801 31.413 29.700 -0.148 0.000 1.242 115 E HN 0.640 nan 8.360 nan 0.000 0.418 116 D N -0.216 120.104 120.400 -0.132 0.000 2.339 116 D HA -0.090 4.550 4.640 -0.000 0.000 0.217 116 D C 0.320 176.581 176.300 -0.065 0.000 1.050 116 D CA -0.035 53.907 54.000 -0.096 0.000 0.856 116 D CB -0.029 40.756 40.800 -0.026 0.000 0.922 116 D HN 0.449 nan 8.370 nan 0.000 0.518 117 Q N 1.436 121.188 119.800 -0.079 0.000 2.244 117 Q HA 0.122 4.462 4.340 -0.000 0.000 0.278 117 Q C 0.045 176.005 176.000 -0.067 0.000 1.093 117 Q CA -0.390 55.373 55.803 -0.067 0.000 0.916 117 Q CB 0.713 29.404 28.738 -0.079 0.000 1.159 117 Q HN -0.014 nan 8.270 nan 0.000 0.384 131 I N -1.083 119.484 120.570 -0.005 0.000 3.067 131 I HA 0.900 5.070 4.170 -0.000 0.000 0.312 131 I C -0.290 175.829 176.117 0.002 0.000 1.073 131 I CA -1.283 60.014 61.300 -0.005 0.000 1.016 131 I CB 1.648 39.654 38.000 0.011 0.000 1.227 131 I HN 0.410 nan 8.210 nan 0.000 0.456 132 V N 1.829 121.743 119.914 -0.000 0.000 3.214 132 V HA 0.232 4.352 4.120 -0.000 0.000 0.306 132 V C 0.844 176.957 176.094 0.032 0.000 1.078 132 V CA -0.330 61.972 62.300 0.003 0.000 1.077 132 V CB 1.381 33.193 31.823 -0.018 0.000 1.121 132 V HN 1.000 nan 8.190 nan 0.000 0.468 133 S N 1.670 117.388 115.700 0.029 0.000 2.576 133 S HA 0.070 4.540 4.470 -0.000 0.000 0.272 133 S C 1.073 175.725 174.600 0.087 0.000 1.352 133 S CA 0.085 58.313 58.200 0.046 0.000 1.021 133 S CB 0.406 63.624 63.200 0.031 0.000 0.887 133 S HN 0.776 nan 8.310 nan 0.000 0.542 134 K N 1.048 121.511 120.400 0.106 0.000 2.020 134 K HA -0.222 4.098 4.320 -0.000 0.000 0.212 134 K C 1.712 178.410 176.600 0.163 0.000 1.050 134 K CA 2.115 58.509 56.287 0.179 0.000 0.929 134 K CB -0.453 32.103 32.500 0.094 0.000 0.714 134 K HN 0.734 nan 8.250 nan 0.000 0.443 135 E N 0.921 121.174 120.200 0.089 0.000 2.035 135 E HA -0.238 4.112 4.350 -0.000 0.000 0.204 135 E C 1.905 178.531 176.600 0.045 0.000 1.025 135 E CA 1.847 58.284 56.400 0.062 0.000 0.835 135 E CB -0.299 29.423 29.700 0.038 0.000 0.764 135 E HN 0.427 nan 8.360 nan 0.000 0.457 136 E N -0.447 119.768 120.200 0.026 0.000 2.130 136 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 136 E C 1.911 178.495 176.600 -0.026 0.000 0.998 136 E CA 1.408 57.806 56.400 -0.003 0.000 0.806 136 E CB -0.074 29.618 29.700 -0.012 0.000 0.738 136 E HN 0.129 nan 8.360 nan 0.000 0.459 137 M N -0.084 119.502 119.600 -0.023 0.000 2.229 137 M HA -0.086 4.394 4.480 -0.000 0.000 0.264 137 M C 1.833 178.055 176.300 -0.130 0.000 1.063 137 M CA 1.011 56.231 55.300 -0.133 0.000 1.114 137 M CB 0.072 32.540 32.600 -0.221 0.000 1.387 137 M HN 0.011 nan 8.290 nan 0.000 0.420 138 V N 0.392 120.312 119.914 0.010 0.000 2.427 138 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 138 V C 1.882 177.982 176.094 0.010 0.000 1.051 138 V CA 1.983 64.314 62.300 0.051 0.000 1.048 138 V CB -0.890 30.994 31.823 0.102 0.000 0.666 138 V HN 0.419 nan 8.190 nan 0.000 0.456 139 D N -0.352 120.046 120.400 -0.003 0.000 2.149 139 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 139 D C 2.309 178.591 176.300 -0.030 0.000 0.972 139 D CA 0.936 54.930 54.000 -0.010 0.000 0.835 139 D CB -0.107 40.685 40.800 -0.012 0.000 0.966 139 D HN 0.264 nan 8.370 nan 0.000 0.476 140 R N 0.644 121.111 120.500 -0.056 0.000 2.091 140 R HA -0.057 4.283 4.340 -0.000 0.000 0.238 140 R C 2.424 178.689 176.300 -0.058 0.000 1.136 140 R CA 0.859 56.916 56.100 -0.071 0.000 0.959 140 R CB -0.235 30.004 30.300 -0.102 0.000 0.856 140 R HN 0.155 nan 8.270 nan 0.000 0.437 141 I N -0.172 120.357 120.570 -0.068 0.000 2.252 141 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 141 I C 2.281 178.399 176.117 0.001 0.000 1.102 141 I CA 1.245 62.521 61.300 -0.040 0.000 1.385 141 I CB -0.255 37.716 38.000 -0.049 0.000 1.064 141 I HN 0.167 nan 8.210 nan 0.000 0.414 142 R N 0.950 121.453 120.500 0.005 0.000 2.073 142 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 142 R C 2.496 178.806 176.300 0.017 0.000 1.134 142 R CA 1.548 57.660 56.100 0.019 0.000 0.952 142 R CB -0.523 29.789 30.300 0.020 0.000 0.850 142 R HN 0.351 nan 8.270 nan 0.000 0.433 143 A N 1.197 124.020 122.820 0.004 0.000 1.933 143 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 143 A C 2.343 179.934 177.584 0.011 0.000 1.175 143 A CA 1.688 53.728 52.037 0.005 0.000 0.628 143 A CB -0.591 18.400 19.000 -0.016 0.000 0.814 143 A HN 0.412 nan 8.150 nan 0.000 0.444 144 A N -0.591 122.237 122.820 0.012 0.000 1.855 144 A HA 0.019 4.339 4.320 -0.000 0.000 0.215 144 A C 2.201 179.815 177.584 0.051 0.000 1.191 144 A CA 1.709 53.765 52.037 0.032 0.000 0.613 144 A CB -0.981 18.041 19.000 0.038 0.000 0.829 144 A HN 0.398 nan 8.150 nan 0.000 0.442 145 V N 0.701 120.647 119.914 0.053 0.000 2.407 145 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 145 V C 2.345 178.468 176.094 0.049 0.000 1.055 145 V CA 2.363 64.702 62.300 0.065 0.000 1.049 145 V CB -0.728 31.131 31.823 0.060 0.000 0.662 145 V HN 0.615 nan 8.190 nan 0.000 0.455 146 D N 0.303 120.724 120.400 0.035 0.000 2.149 146 D HA -0.072 4.568 4.640 -0.000 0.000 0.201 146 D C 2.094 178.405 176.300 0.018 0.000 0.972 146 D CA 1.359 55.376 54.000 0.028 0.000 0.835 146 D CB 0.001 40.817 40.800 0.026 0.000 0.966 146 D HN 0.385 nan 8.370 nan 0.000 0.476 147 A N 0.175 123.003 122.820 0.012 0.000 2.119 147 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 147 A C 1.501 179.062 177.584 -0.038 0.000 1.153 147 A CA 0.055 52.087 52.037 -0.008 0.000 0.692 147 A CB -0.396 18.597 19.000 -0.011 0.000 0.799 147 A HN 0.157 nan 8.150 nan 0.000 0.458 148 R N 0.032 120.520 120.500 -0.019 0.000 2.522 148 R HA 0.156 4.496 4.340 -0.000 0.000 0.284 148 R C 0.430 176.711 176.300 -0.032 0.000 1.032 148 R CA 0.936 57.014 56.100 -0.038 0.000 1.049 148 R CB 0.355 30.697 30.300 0.069 0.000 0.956 148 R HN 0.221 nan 8.270 nan 0.000 0.422 149 T N 1.859 116.371 114.554 -0.070 0.000 3.021 149 T HA -0.026 4.324 4.350 -0.000 0.000 0.245 149 T C -0.187 174.513 174.700 -0.000 0.000 1.028 149 T CA 0.461 62.538 62.100 -0.038 0.000 1.139 149 T CB 0.120 68.951 68.868 -0.061 0.000 0.884 149 T HN 0.560 nan 8.240 nan 0.000 0.457 150 D N 2.188 122.597 120.400 0.015 0.000 2.359 150 D HA 0.183 4.823 4.640 -0.000 0.000 0.230 150 D C -1.628 174.748 176.300 0.126 0.000 1.118 150 D CA -2.435 51.609 54.000 0.073 0.000 0.844 150 D CB 1.945 42.804 40.800 0.100 0.000 1.059 150 D HN 0.042 nan 8.370 nan 0.000 0.493 151 P HA -0.123 nan 4.420 nan 0.000 0.221 151 P C 0.634 178.009 177.300 0.125 0.000 1.145 151 P CA 0.640 63.803 63.100 0.105 0.000 0.795 151 P CB 0.533 32.276 31.700 0.072 0.000 0.775 152 N N -0.680 118.098 118.700 0.131 0.000 2.457 152 N HA -0.048 4.692 4.740 -0.000 0.000 0.180 152 N C 0.513 176.113 175.510 0.150 0.000 1.050 152 N CA 0.096 53.220 53.050 0.125 0.000 0.906 152 N CB -0.585 37.969 38.487 0.110 0.000 0.968 152 N HN 0.202 nan 8.380 nan 0.000 0.445 153 F N 1.977 121.954 119.950 0.045 0.000 2.578 153 F HA 0.034 4.561 4.527 -0.000 0.000 0.376 153 F C 0.264 176.086 175.800 0.037 0.000 1.085 153 F CA -0.327 57.691 58.000 0.030 0.000 1.260 153 F CB 0.617 39.623 39.000 0.011 0.000 1.095 153 F HN -0.332 nan 8.300 nan 0.000 0.573 154 V N 7.714 127.277 119.914 -0.585 0.000 2.432 154 V HA 0.222 4.342 4.120 -0.000 0.000 0.275 154 V C 0.133 176.040 176.094 -0.311 0.000 1.043 154 V CA -0.720 61.391 62.300 -0.316 0.000 0.925 154 V CB 1.046 32.747 31.823 -0.202 0.000 0.985 154 V HN 0.412 nan 8.190 nan 0.000 0.466 155 I N 6.006 126.552 120.570 -0.041 0.000 2.328 155 I HA 0.415 4.585 4.170 -0.000 0.000 0.287 155 I C -0.065 176.082 176.117 0.050 0.000 1.012 155 I CA -0.157 61.165 61.300 0.038 0.000 1.195 155 I CB 1.251 39.311 38.000 0.100 0.000 1.350 155 I HN 0.641 nan 8.210 nan 0.000 0.464 156 M N 5.693 125.336 119.600 0.072 0.000 2.336 156 M HA 0.685 5.165 4.480 -0.000 0.000 0.342 156 M C -0.647 175.732 176.300 0.131 0.000 1.128 156 M CA -0.496 54.879 55.300 0.125 0.000 1.016 156 M CB 1.798 34.508 32.600 0.183 0.000 1.665 156 M HN 0.650 nan 8.290 nan 0.000 0.445 157 A N 5.466 128.348 122.820 0.104 0.000 2.258 157 A HA 0.534 4.854 4.320 -0.000 0.000 0.316 157 A C -0.696 176.917 177.584 0.048 0.000 1.279 157 A CA -0.707 51.352 52.037 0.037 0.000 0.876 157 A CB 0.564 19.572 19.000 0.013 0.000 1.170 157 A HN 0.954 nan 8.150 nan 0.000 0.520 158 R N 1.966 122.432 120.500 -0.055 0.000 2.294 158 R HA 0.552 4.892 4.340 -0.000 0.000 0.319 158 R C -0.662 175.530 176.300 -0.179 0.000 0.984 158 R CA 0.029 55.995 56.100 -0.224 0.000 0.861 158 R CB 1.140 31.096 30.300 -0.573 0.000 1.104 158 R HN 0.684 nan 8.270 nan 0.000 0.451 159 T N 0.948 115.421 114.554 -0.136 0.000 2.907 159 T HA 0.208 4.558 4.350 -0.000 0.000 0.292 159 T C -0.710 173.933 174.700 -0.096 0.000 1.043 159 T CA -0.582 61.501 62.100 -0.028 0.000 1.003 159 T CB 1.552 70.518 68.868 0.162 0.000 1.084 159 T HN 0.659 nan 8.240 nan 0.000 0.483 160 D N 1.837 122.211 120.400 -0.043 0.000 2.599 160 D HA 0.443 5.083 4.640 -0.000 0.000 0.249 160 D C 1.422 177.727 176.300 0.009 0.000 1.313 160 D CA 0.227 54.202 54.000 -0.041 0.000 0.815 160 D CB 0.080 40.844 40.800 -0.060 0.000 1.077 160 D HN 0.549 nan 8.370 nan 0.000 0.492 161 A N 0.551 123.397 122.820 0.042 0.000 1.969 161 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 161 A C 2.033 179.654 177.584 0.062 0.000 1.169 161 A CA 0.599 52.669 52.037 0.055 0.000 0.635 161 A CB -0.479 18.559 19.000 0.065 0.000 0.810 161 A HN 0.411 nan 8.150 nan 0.000 0.445 162 L N -0.032 121.253 121.223 0.103 0.000 1.989 162 L HA -0.193 4.147 4.340 -0.000 0.000 0.211 162 L C 2.534 179.435 176.870 0.053 0.000 1.071 162 L CA 2.700 57.607 54.840 0.112 0.000 0.749 162 L CB -1.283 40.899 42.059 0.205 0.000 0.890 162 L HN 0.392 nan 8.230 nan 0.000 0.431 163 A N -1.424 121.419 122.820 0.039 0.000 2.066 163 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 163 A C 2.128 179.721 177.584 0.015 0.000 1.157 163 A CA 1.439 53.488 52.037 0.021 0.000 0.670 163 A CB -0.290 18.718 19.000 0.013 0.000 0.804 163 A HN 0.393 nan 8.150 nan 0.000 0.453 164 V N -0.838 119.086 119.914 0.017 0.000 2.484 164 V HA -0.039 4.081 4.120 -0.000 0.000 0.236 164 V C 1.968 178.069 176.094 0.012 0.000 1.062 164 V CA 1.485 63.793 62.300 0.012 0.000 1.081 164 V CB -0.589 31.241 31.823 0.011 0.000 0.751 164 V HN 0.547 nan 8.190 nan 0.000 0.484 165 E N 0.131 120.340 120.200 0.015 0.000 2.447 165 E HA 0.395 4.745 4.350 -0.000 0.000 0.195 165 E C 0.830 177.433 176.600 0.005 0.000 1.028 165 E CA 0.574 56.980 56.400 0.010 0.000 0.876 165 E CB 0.568 30.275 29.700 0.011 0.000 0.885 165 E HN 0.614 nan 8.360 nan 0.000 0.500 166 G N 1.052 109.858 108.800 0.009 0.000 2.675 166 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.686 166 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.686 166 G C 0.153 175.048 174.900 -0.009 0.000 1.215 166 G CA -0.351 44.748 45.100 -0.001 0.000 0.777 166 G HN 0.102 nan 8.290 nan 0.000 0.638 167 L N 0.799 122.003 121.223 -0.031 0.000 1.997 167 L HA -0.169 4.171 4.340 -0.000 0.000 0.227 167 L C 2.642 179.460 176.870 -0.087 0.000 1.087 167 L CA 3.501 58.293 54.840 -0.079 0.000 0.797 167 L CB -0.678 41.315 42.059 -0.111 0.000 0.902 167 L HN 1.019 nan 8.230 nan 0.000 0.441 168 E N -0.927 119.231 120.200 -0.069 0.000 2.048 168 E HA -0.319 4.031 4.350 -0.000 0.000 0.202 168 E C 2.013 178.581 176.600 -0.052 0.000 1.021 168 E CA 1.723 58.085 56.400 -0.063 0.000 0.825 168 E CB -0.370 29.303 29.700 -0.046 0.000 0.756 168 E HN 0.658 nan 8.360 nan 0.000 0.454 169 A N 0.866 123.666 122.820 -0.034 0.000 1.972 169 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 169 A C 2.357 179.926 177.584 -0.025 0.000 1.169 169 A CA 1.840 53.861 52.037 -0.026 0.000 0.635 169 A CB -0.754 18.239 19.000 -0.011 0.000 0.810 169 A HN 0.462 nan 8.150 nan 0.000 0.446 170 A N 0.071 122.893 122.820 0.003 0.000 1.845 170 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 170 A C 2.139 179.770 177.584 0.079 0.000 1.195 170 A CA 1.566 53.651 52.037 0.079 0.000 0.616 170 A CB -0.742 18.366 19.000 0.180 0.000 0.832 170 A HN 0.472 nan 8.150 nan 0.000 0.443 171 L N -0.407 120.805 121.223 -0.019 0.000 2.131 171 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 171 L C 2.412 179.249 176.870 -0.054 0.000 1.092 171 L CA 1.511 56.322 54.840 -0.048 0.000 0.759 171 L CB -0.637 41.327 42.059 -0.158 0.000 0.903 171 L HN 0.454 nan 8.230 nan 0.000 0.435 172 D N 0.600 120.955 120.400 -0.074 0.000 2.097 172 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 172 D C 2.286 178.490 176.300 -0.160 0.000 0.989 172 D CA 1.500 55.447 54.000 -0.087 0.000 0.827 172 D CB 0.089 40.849 40.800 -0.067 0.000 0.966 172 D HN 0.142 nan 8.370 nan 0.000 0.456 173 R N 0.177 120.526 120.500 -0.252 0.000 2.096 173 R HA -0.004 4.336 4.340 -0.000 0.000 0.235 173 R C 2.435 178.228 176.300 -0.845 0.000 1.127 173 R CA 1.107 56.828 56.100 -0.633 0.000 0.968 173 R CB -0.370 29.518 30.300 -0.687 0.000 0.861 173 R HN 0.169 nan 8.270 nan 0.000 0.440 174 A N 1.545 124.142 122.820 -0.371 0.000 1.859 174 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 174 A C 2.092 179.633 177.584 -0.072 0.000 1.209 174 A CA 1.715 53.675 52.037 -0.128 0.000 0.639 174 A CB -0.686 18.401 19.000 0.146 0.000 0.835 174 A HN 0.370 nan 8.150 nan 0.000 0.450 175 Q N -0.952 118.820 119.800 -0.047 0.000 2.124 175 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 175 Q C 2.451 178.453 176.000 0.003 0.000 0.977 175 Q CA 1.178 56.979 55.803 -0.003 0.000 0.850 175 Q CB -0.415 28.319 28.738 -0.006 0.000 0.901 175 Q HN 0.703 nan 8.270 nan 0.000 0.429 176 A N 0.778 123.564 122.820 -0.056 0.000 1.883 176 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 176 A C 1.754 179.437 177.584 0.165 0.000 1.186 176 A CA 1.486 53.531 52.037 0.013 0.000 0.624 176 A CB -0.852 18.122 19.000 -0.044 0.000 0.822 176 A HN 0.355 nan 8.150 nan 0.000 0.444 177 Y N -0.321 120.001 120.300 0.037 0.000 2.242 177 Y HA -0.086 4.464 4.550 0.000 0.000 0.291 177 Y C 2.632 178.555 175.900 0.039 0.000 1.137 177 Y CA 0.470 58.590 58.100 0.034 0.000 1.181 177 Y CB -1.225 37.255 38.460 0.032 0.000 0.989 177 Y HN 0.107 nan 8.280 nan 0.000 0.527 178 V N 0.116 120.146 119.914 0.193 0.000 2.453 178 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 178 V C 1.920 178.072 176.094 0.097 0.000 1.048 178 V CA 1.851 64.227 62.300 0.125 0.000 1.049 178 V CB -0.454 31.425 31.823 0.093 0.000 0.672 178 V HN 0.290 nan 8.190 nan 0.000 0.457 179 D N 0.778 121.231 120.400 0.088 0.000 2.144 179 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 179 D C 2.176 178.519 176.300 0.073 0.000 0.984 179 D CA 1.565 55.606 54.000 0.068 0.000 0.834 179 D CB -0.128 40.705 40.800 0.056 0.000 0.955 179 D HN 0.459 nan 8.370 nan 0.000 0.465 180 A N -0.093 122.784 122.820 0.095 0.000 2.121 180 A HA 0.209 4.529 4.320 -0.000 0.000 0.218 180 A C 1.858 179.483 177.584 0.069 0.000 1.154 180 A CA 1.792 53.878 52.037 0.081 0.000 0.679 180 A CB -0.097 18.959 19.000 0.094 0.000 0.795 180 A HN 0.337 nan 8.150 nan 0.000 0.458 181 G N -2.920 105.926 108.800 0.077 0.000 2.227 181 G HA2 0.226 4.186 3.960 -0.000 0.000 0.168 181 G HA3 0.226 4.186 3.960 -0.000 0.000 0.168 181 G C 0.320 175.265 174.900 0.076 0.000 1.006 181 G CA -0.003 45.138 45.100 0.069 0.000 0.684 181 G HN 1.456 nan 8.290 nan 0.000 0.489 182 A N 0.816 123.689 122.820 0.088 0.000 2.522 182 A HA 0.470 4.790 4.320 -0.000 0.000 0.256 182 A C 1.216 178.852 177.584 0.088 0.000 1.086 182 A CA 0.968 53.059 52.037 0.090 0.000 0.763 182 A CB 0.153 19.221 19.000 0.115 0.000 1.024 182 A HN 0.298 nan 8.150 nan 0.000 0.502 183 D N 1.876 122.324 120.400 0.080 0.000 2.224 183 D HA 0.017 4.657 4.640 -0.000 0.000 0.205 183 D C 0.367 176.715 176.300 0.081 0.000 0.965 183 D CA 1.351 55.397 54.000 0.076 0.000 0.852 183 D CB 0.114 40.958 40.800 0.073 0.000 0.947 183 D HN 0.663 nan 8.370 nan 0.000 0.494 184 M N -0.002 119.653 119.600 0.091 0.000 2.569 184 M HA 0.314 4.794 4.480 -0.000 0.000 0.279 184 M C -1.570 174.792 176.300 0.104 0.000 1.253 184 M CA -0.840 54.515 55.300 0.091 0.000 0.867 184 M CB 3.078 35.739 32.600 0.102 0.000 1.727 184 M HN -0.250 nan 8.290 nan 0.000 0.467 185 L N 1.352 122.631 121.223 0.093 0.000 2.330 185 L HA 0.631 4.971 4.340 -0.000 0.000 0.271 185 L C -1.731 175.207 176.870 0.115 0.000 1.013 185 L CA -0.144 54.756 54.840 0.100 0.000 0.816 185 L CB 1.727 43.826 42.059 0.068 0.000 1.287 185 L HN 0.667 nan 8.230 nan 0.000 0.435 186 F N 5.184 125.074 119.950 -0.100 0.000 2.691 186 F HA 0.486 5.013 4.527 -0.000 0.000 0.371 186 F C -2.386 173.295 175.800 -0.198 0.000 1.159 186 F CA -2.205 55.709 58.000 -0.143 0.000 1.174 186 F CB 1.370 40.253 39.000 -0.195 0.000 1.419 186 F HN 0.373 nan 8.300 nan 0.000 0.514 187 P HA 0.089 nan 4.420 nan 0.000 0.276 187 P C -1.037 176.301 177.300 0.064 0.000 1.235 187 P CA 0.216 63.192 63.100 -0.206 0.000 0.772 187 P CB 1.135 32.476 31.700 -0.598 0.000 0.871 188 E N 3.384 123.534 120.200 -0.083 0.000 2.222 188 E HA 0.564 4.914 4.350 -0.000 0.000 0.272 188 E C -0.247 176.354 176.600 0.001 0.000 0.982 188 E CA -0.688 55.686 56.400 -0.043 0.000 0.842 188 E CB 0.502 30.067 29.700 -0.224 0.000 1.144 188 E HN 0.486 nan 8.360 nan 0.000 0.397 189 A N 3.742 126.591 122.820 0.049 0.000 2.560 189 A HA -0.198 4.122 4.320 -0.000 0.000 0.299 189 A C -0.164 177.442 177.584 0.037 0.000 1.484 189 A CA 0.860 52.925 52.037 0.047 0.000 0.749 189 A CB -2.262 16.751 19.000 0.021 0.000 1.072 189 A HN 0.464 nan 8.150 nan 0.000 0.426 190 I N 0.481 121.075 120.570 0.039 0.000 2.365 190 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 190 I C 1.677 177.847 176.117 0.089 0.000 1.004 190 I CA 0.379 61.651 61.300 -0.045 0.000 1.311 190 I CB 1.632 39.384 38.000 -0.412 0.000 1.401 190 I HN 0.617 nan 8.210 nan 0.000 0.491 191 T N 0.828 115.433 114.554 0.085 0.000 2.990 191 T HA 0.260 4.610 4.350 -0.000 0.000 0.250 191 T C 0.451 175.311 174.700 0.266 0.000 1.041 191 T CA -0.053 62.148 62.100 0.168 0.000 1.010 191 T CB 0.131 69.053 68.868 0.089 0.000 1.003 191 T HN 0.556 nan 8.240 nan 0.000 0.499 192 E N 0.703 120.990 120.200 0.145 0.000 2.246 192 E HA 0.470 4.820 4.350 -0.000 0.000 0.266 192 E C 0.304 176.898 176.600 -0.011 0.000 0.880 192 E CA -0.479 55.991 56.400 0.117 0.000 0.762 192 E CB 2.363 32.098 29.700 0.058 0.000 1.180 192 E HN 0.038 nan 8.360 nan 0.000 0.416 193 L N 1.099 122.277 121.223 -0.074 0.000 2.103 193 L HA -0.303 4.037 4.340 -0.000 0.000 0.215 193 L C 2.089 178.964 176.870 0.009 0.000 1.080 193 L CA 1.290 56.082 54.840 -0.080 0.000 0.764 193 L CB -0.638 41.292 42.059 -0.215 0.000 0.890 193 L HN 0.512 nan 8.230 nan 0.000 0.435 194 S N -0.390 115.299 115.700 -0.019 0.000 2.368 194 S HA -0.255 4.215 4.470 -0.000 0.000 0.226 194 S C 1.986 176.573 174.600 -0.022 0.000 1.044 194 S CA 1.725 59.915 58.200 -0.016 0.000 1.062 194 S CB -0.306 62.879 63.200 -0.026 0.000 0.931 194 S HN 0.320 nan 8.310 nan 0.000 0.440 195 M N -0.000 119.559 119.600 -0.069 0.000 2.143 195 M HA -0.144 4.336 4.480 -0.000 0.000 0.258 195 M C 1.893 178.209 176.300 0.026 0.000 1.071 195 M CA 1.570 56.807 55.300 -0.105 0.000 1.088 195 M CB -1.425 31.104 32.600 -0.119 0.000 1.360 195 M HN 0.342 nan 8.290 nan 0.000 0.404 196 Y N 0.105 120.480 120.300 0.126 0.000 2.163 196 Y HA -0.129 4.421 4.550 0.000 0.000 0.288 196 Y C 2.648 178.635 175.900 0.146 0.000 1.136 196 Y CA 1.413 59.611 58.100 0.162 0.000 1.147 196 Y CB -0.697 37.774 38.460 0.019 0.000 0.987 196 Y HN 0.211 nan 8.280 nan 0.000 0.509 197 R N -0.173 120.474 120.500 0.245 0.000 2.091 197 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 197 R C 2.347 178.725 176.300 0.130 0.000 1.136 197 R CA 1.544 57.781 56.100 0.229 0.000 0.959 197 R CB -0.274 30.132 30.300 0.177 0.000 0.856 197 R HN 0.337 nan 8.270 nan 0.000 0.437 198 R N -0.367 120.147 120.500 0.024 0.000 2.083 198 R HA -0.130 4.210 4.340 -0.000 0.000 0.237 198 R C 2.166 178.405 176.300 -0.103 0.000 1.137 198 R CA 1.666 57.703 56.100 -0.105 0.000 0.951 198 R CB -0.399 29.741 30.300 -0.266 0.000 0.851 198 R HN 0.214 nan 8.270 nan 0.000 0.434 199 F N 0.482 120.453 119.950 0.035 0.000 2.216 199 F HA -0.178 4.349 4.527 0.000 0.000 0.300 199 F C 2.591 178.419 175.800 0.047 0.000 1.085 199 F CA 0.969 58.992 58.000 0.039 0.000 1.326 199 F CB -0.187 38.852 39.000 0.066 0.000 1.027 199 F HN 0.125 nan 8.300 nan 0.000 0.497 200 A N -0.260 122.703 122.820 0.237 0.000 1.897 200 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 200 A C 1.922 179.534 177.584 0.047 0.000 1.181 200 A CA 1.743 53.860 52.037 0.133 0.000 0.620 200 A CB -0.633 18.443 19.000 0.127 0.000 0.821 200 A HN 0.221 nan 8.150 nan 0.000 0.443 201 D N -0.307 120.109 120.400 0.026 0.000 2.178 201 D HA -0.078 4.562 4.640 -0.000 0.000 0.202 201 D C 2.046 178.341 176.300 -0.009 0.000 0.974 201 D CA 1.421 55.411 54.000 -0.016 0.000 0.841 201 D CB -0.075 40.712 40.800 -0.021 0.000 0.953 201 D HN 0.267 nan 8.370 nan 0.000 0.478 202 V N 1.211 121.128 119.914 0.005 0.000 2.326 202 V HA -0.045 4.075 4.120 -0.000 0.000 0.238 202 V C 2.511 178.626 176.094 0.035 0.000 1.038 202 V CA 1.487 63.789 62.300 0.004 0.000 1.032 202 V CB -0.754 31.057 31.823 -0.021 0.000 0.675 202 V HN 0.120 nan 8.190 nan 0.000 0.467 203 A N -1.297 121.573 122.820 0.083 0.000 1.933 203 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 203 A C 1.361 178.981 177.584 0.060 0.000 1.175 203 A CA 1.284 53.374 52.037 0.088 0.000 0.628 203 A CB -0.470 18.614 19.000 0.139 0.000 0.814 203 A HN 0.707 nan 8.150 nan 0.000 0.444 204 Q N -1.568 118.261 119.800 0.049 0.000 2.468 204 Q HA -0.152 4.188 4.340 -0.000 0.000 0.289 204 Q C -0.438 175.579 176.000 0.028 0.000 1.299 204 Q CA 0.498 56.314 55.803 0.021 0.000 0.838 204 Q CB -2.435 26.308 28.738 0.007 0.000 1.195 204 Q HN 1.117 nan 8.270 nan 0.000 0.456 205 V N -5.515 114.426 119.914 0.045 0.000 3.007 205 V HA 0.721 4.841 4.120 -0.000 0.000 0.311 205 V C -2.645 173.474 176.094 0.042 0.000 1.120 205 V CA -2.824 59.502 62.300 0.044 0.000 0.980 205 V CB 1.919 33.779 31.823 0.061 0.000 1.033 205 V HN -0.133 nan 8.190 nan 0.000 0.429 206 P HA 0.142 nan 4.420 nan 0.000 0.258 206 P C -0.526 176.785 177.300 0.018 0.000 1.172 206 P CA 0.521 63.627 63.100 0.010 0.000 0.762 206 P CB -0.059 31.640 31.700 -0.001 0.000 0.764 207 I N 4.087 124.663 120.570 0.009 0.000 2.488 207 I HA 0.354 4.524 4.170 -0.000 0.000 0.299 207 I C 0.454 176.521 176.117 -0.083 0.000 0.984 207 I CA -0.633 60.673 61.300 0.011 0.000 1.250 207 I CB 1.143 39.196 38.000 0.087 0.000 1.389 207 I HN 0.276 nan 8.210 nan 0.000 0.488 208 L N 4.764 125.912 121.223 -0.126 0.000 2.341 208 L HA 0.733 5.073 4.340 -0.000 0.000 0.278 208 L C -0.324 176.346 176.870 -0.333 0.000 1.005 208 L CA -0.460 54.197 54.840 -0.305 0.000 0.818 208 L CB 1.561 43.331 42.059 -0.482 0.000 1.259 208 L HN 0.721 nan 8.230 nan 0.000 0.418 209 A N 3.500 126.075 122.820 -0.408 0.000 2.258 209 A HA 0.373 4.693 4.320 -0.000 0.000 0.316 209 A C -0.601 176.798 177.584 -0.309 0.000 1.279 209 A CA -0.583 51.254 52.037 -0.334 0.000 0.876 209 A CB 0.365 19.001 19.000 -0.607 0.000 1.170 209 A HN 0.726 nan 8.150 nan 0.000 0.520 210 N N 3.093 121.701 118.700 -0.153 0.000 2.415 210 N HA 0.158 4.898 4.740 -0.000 0.000 0.250 210 N C -0.373 175.090 175.510 -0.079 0.000 1.127 210 N CA -0.359 52.595 53.050 -0.160 0.000 0.945 210 N CB 0.122 38.678 38.487 0.116 0.000 1.196 210 N HN 0.420 nan 8.380 nan 0.000 0.499 211 I N 2.675 123.109 120.570 -0.228 0.000 2.261 211 I HA 0.090 4.260 4.170 -0.000 0.000 0.285 211 I C 1.047 177.104 176.117 -0.100 0.000 1.113 211 I CA -0.141 61.065 61.300 -0.157 0.000 1.377 211 I CB -1.218 36.629 38.000 -0.254 0.000 1.530 211 I HN 0.383 nan 8.210 nan 0.000 0.607 212 T N 2.248 116.777 114.554 -0.042 0.000 2.899 212 T HA 0.370 4.720 4.350 -0.000 0.000 0.284 212 T C 0.403 175.063 174.700 -0.068 0.000 1.004 212 T CA -0.201 61.893 62.100 -0.009 0.000 1.043 212 T CB 1.395 70.290 68.868 0.044 0.000 1.013 212 T HN 0.383 nan 8.240 nan 0.000 0.518 213 E N 1.314 121.421 120.200 -0.156 0.000 2.322 213 E HA 0.433 4.783 4.350 -0.000 0.000 0.257 213 E C 0.023 176.430 176.600 -0.322 0.000 1.155 213 E CA -0.498 55.631 56.400 -0.452 0.000 0.936 213 E CB -0.034 29.072 29.700 -0.990 0.000 1.130 213 E HN 0.615 nan 8.360 nan 0.000 0.465 214 F N -1.154 118.816 119.950 0.033 0.000 3.079 214 F HA -0.200 4.327 4.527 -0.000 0.000 0.274 214 F C 0.748 176.566 175.800 0.030 0.000 0.940 214 F CA 0.996 59.013 58.000 0.028 0.000 0.932 214 F CB -1.979 37.042 39.000 0.035 0.000 0.891 214 F HN 0.440 nan 8.300 nan 0.000 0.722 215 G N -0.808 108.053 108.800 0.102 0.000 3.122 215 G HA2 0.723 4.683 3.960 -0.000 0.000 0.180 215 G HA3 0.723 4.683 3.960 -0.000 0.000 0.180 215 G C 0.452 175.383 174.900 0.052 0.000 1.279 215 G CA -0.210 44.939 45.100 0.081 0.000 0.987 215 G HN 0.519 nan 8.290 nan 0.000 0.589 216 A N -0.891 121.954 122.820 0.041 0.000 2.430 216 A HA 0.539 4.859 4.320 -0.000 0.000 0.243 216 A C 0.741 178.336 177.584 0.019 0.000 1.254 216 A CA 0.324 52.379 52.037 0.030 0.000 0.914 216 A CB 0.011 19.032 19.000 0.035 0.000 0.998 216 A HN 0.403 nan 8.150 nan 0.000 0.515 217 T N 2.240 116.800 114.554 0.009 0.000 2.824 217 T HA 0.514 4.864 4.350 -0.000 0.000 0.280 217 T C -2.739 171.873 174.700 -0.147 0.000 0.995 217 T CA -0.951 61.147 62.100 -0.003 0.000 1.009 217 T CB 1.551 70.467 68.868 0.079 0.000 0.955 217 T HN 0.039 nan 8.240 nan 0.000 0.452 218 P HA 0.222 nan 4.420 nan 0.000 0.272 218 P C -0.274 176.617 177.300 -0.681 0.000 1.223 218 P CA -0.457 62.267 63.100 -0.626 0.000 0.784 218 P CB 0.436 31.531 31.700 -1.009 0.000 0.923 219 L N 2.679 123.654 121.223 -0.413 0.000 2.416 219 L HA 0.160 4.500 4.340 -0.000 0.000 0.243 219 L C 0.171 176.947 176.870 -0.157 0.000 1.373 219 L CA -0.244 54.465 54.840 -0.219 0.000 1.227 219 L CB -1.378 40.608 42.059 -0.121 0.000 1.428 219 L HN 0.329 nan 8.230 nan 0.000 0.425 220 F N 0.430 120.390 119.950 0.017 0.000 2.607 220 F HA -0.009 4.518 4.527 -0.000 0.000 0.374 220 F C 1.645 177.455 175.800 0.017 0.000 1.104 220 F CA -0.223 57.784 58.000 0.012 0.000 1.296 220 F CB 0.460 39.460 39.000 -0.000 0.000 1.085 220 F HN 0.303 nan 8.300 nan 0.000 0.584 221 T N -1.921 112.767 114.554 0.225 0.000 2.874 221 T HA 0.156 4.506 4.350 -0.000 0.000 0.281 221 T C 1.310 176.071 174.700 0.102 0.000 0.994 221 T CA -0.206 61.976 62.100 0.136 0.000 1.015 221 T CB 1.357 70.280 68.868 0.091 0.000 1.028 221 T HN 0.735 nan 8.240 nan 0.000 0.523 222 T N -1.002 113.602 114.554 0.083 0.000 2.803 222 T HA -0.169 4.181 4.350 -0.000 0.000 0.269 222 T C 1.239 175.940 174.700 0.001 0.000 1.052 222 T CA 1.440 63.566 62.100 0.044 0.000 1.136 222 T CB -0.601 68.297 68.868 0.050 0.000 0.864 222 T HN 0.627 nan 8.240 nan 0.000 0.467 223 D N 1.378 121.783 120.400 0.009 0.000 2.123 223 D HA -0.021 4.619 4.640 -0.000 0.000 0.200 223 D C 2.283 178.564 176.300 -0.031 0.000 0.976 223 D CA 1.057 55.050 54.000 -0.012 0.000 0.831 223 D CB -0.247 40.553 40.800 -0.001 0.000 0.974 223 D HN 0.607 nan 8.370 nan 0.000 0.469 224 E N 0.418 120.614 120.200 -0.006 0.000 2.051 224 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 224 E C 2.354 178.868 176.600 -0.142 0.000 0.991 224 E CA 0.475 56.854 56.400 -0.036 0.000 0.799 224 E CB -0.095 29.649 29.700 0.074 0.000 0.748 224 E HN 0.228 nan 8.360 nan 0.000 0.449 225 L N 0.581 121.719 121.223 -0.143 0.000 2.187 225 L HA -0.187 4.153 4.340 -0.000 0.000 0.213 225 L C 2.689 179.433 176.870 -0.211 0.000 1.100 225 L CA 0.972 55.665 54.840 -0.244 0.000 0.765 225 L CB -0.358 41.574 42.059 -0.211 0.000 0.904 225 L HN 0.090 nan 8.230 nan 0.000 0.437 226 R N 0.233 120.647 120.500 -0.142 0.000 2.073 226 R HA -0.146 4.194 4.340 -0.000 0.000 0.229 226 R C 2.563 178.752 176.300 -0.184 0.000 1.120 226 R CA 1.518 57.545 56.100 -0.123 0.000 0.967 226 R CB -0.124 30.131 30.300 -0.074 0.000 0.862 226 R HN 0.403 nan 8.270 nan 0.000 0.436 227 S N -0.531 115.055 115.700 -0.189 0.000 2.469 227 S HA -0.029 4.441 4.470 -0.000 0.000 0.238 227 S C 1.593 175.958 174.600 -0.390 0.000 0.998 227 S CA 0.889 58.944 58.200 -0.241 0.000 0.957 227 S CB 0.217 63.325 63.200 -0.153 0.000 0.764 227 S HN 0.409 nan 8.310 nan 0.000 0.514 228 A N -0.023 122.592 122.820 -0.341 0.000 2.348 228 A HA 0.341 4.661 4.320 -0.000 0.000 0.224 228 A C 0.712 178.161 177.584 -0.225 0.000 1.227 228 A CA 0.213 52.077 52.037 -0.289 0.000 0.885 228 A CB -0.462 18.432 19.000 -0.176 0.000 0.933 228 A HN 0.639 nan 8.150 nan 0.000 0.506 229 H N -2.513 116.516 119.070 -0.068 0.000 3.642 229 H HA -0.139 4.417 4.556 -0.000 0.000 0.185 229 H C 0.211 175.485 175.328 -0.090 0.000 0.992 229 H CA 0.633 56.647 56.048 -0.056 0.000 1.216 229 H CB -2.366 27.386 29.762 -0.016 0.000 1.055 229 H HN 0.264 nan 8.280 nan 0.000 0.351 230 V N 1.380 121.236 119.914 -0.096 0.000 2.584 230 V HA 0.077 4.197 4.120 -0.000 0.000 0.303 230 V C 1.698 177.713 176.094 -0.132 0.000 1.035 230 V CA 1.255 63.435 62.300 -0.201 0.000 1.172 230 V CB 1.130 32.701 31.823 -0.420 0.000 0.896 230 V HN 0.611 nan 8.190 nan 0.000 0.486 231 A N 5.819 128.572 122.820 -0.112 0.000 2.147 231 A HA 0.425 4.745 4.320 -0.000 0.000 0.211 231 A C 0.754 178.263 177.584 -0.125 0.000 1.160 231 A CA 0.505 52.485 52.037 -0.095 0.000 0.781 231 A CB 0.064 19.023 19.000 -0.068 0.000 0.842 231 A HN 0.726 nan 8.150 nan 0.000 0.475 232 M N -0.784 118.718 119.600 -0.164 0.000 2.378 232 M HA 0.544 5.024 4.480 -0.000 0.000 0.289 232 M C -1.131 175.024 176.300 -0.242 0.000 1.136 232 M CA -0.230 54.967 55.300 -0.172 0.000 0.917 232 M CB 2.534 35.040 32.600 -0.156 0.000 1.669 232 M HN 0.063 nan 8.290 nan 0.000 0.461 233 A N 3.122 125.817 122.820 -0.208 0.000 2.267 233 A HA 0.772 5.092 4.320 -0.000 0.000 0.315 233 A C -1.416 175.865 177.584 -0.505 0.000 1.297 233 A CA -0.547 51.284 52.037 -0.344 0.000 0.865 233 A CB 0.589 19.477 19.000 -0.188 0.000 1.165 233 A HN 0.769 nan 8.150 nan 0.000 0.513 234 L N 2.857 123.694 121.223 -0.643 0.000 2.295 234 L HA 0.672 5.012 4.340 -0.000 0.000 0.285 234 L C -1.423 175.018 176.870 -0.715 0.000 1.035 234 L CA -0.186 54.300 54.840 -0.590 0.000 0.806 234 L CB 0.725 42.428 42.059 -0.593 0.000 1.214 234 L HN 0.581 nan 8.230 nan 0.000 0.426 235 Y N 6.233 126.456 120.300 -0.129 0.000 2.748 235 Y HA 0.367 4.917 4.550 -0.000 0.000 0.359 235 Y C -1.795 174.094 175.900 -0.018 0.000 1.030 235 Y CA -1.802 56.260 58.100 -0.063 0.000 1.169 235 Y CB 0.261 38.692 38.460 -0.049 0.000 1.127 235 Y HN 0.550 nan 8.280 nan 0.000 0.644 236 P HA -0.180 nan 4.420 nan 0.000 0.215 236 P C 0.726 178.182 177.300 0.261 0.000 1.157 236 P CA 1.720 64.955 63.100 0.225 0.000 0.874 236 P CB 0.775 32.599 31.700 0.207 0.000 0.790 237 L N -1.865 119.497 121.223 0.231 0.000 2.966 237 L HA 0.208 4.548 4.340 -0.000 0.000 0.262 237 L C 2.285 179.327 176.870 0.285 0.000 1.165 237 L CA -0.017 54.994 54.840 0.284 0.000 0.978 237 L CB -0.207 42.054 42.059 0.336 0.000 1.337 237 L HN -0.161 nan 8.230 nan 0.000 0.563 238 S N 1.660 117.482 115.700 0.202 0.000 2.401 238 S HA -0.361 4.109 4.470 -0.000 0.000 0.236 238 S C 2.225 176.908 174.600 0.139 0.000 1.058 238 S CA 2.239 60.523 58.200 0.141 0.000 1.151 238 S CB -0.323 62.934 63.200 0.095 0.000 1.049 238 S HN 0.568 nan 8.310 nan 0.000 0.432 239 A N 0.495 123.399 122.820 0.141 0.000 1.930 239 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 239 A C 1.912 179.640 177.584 0.240 0.000 1.175 239 A CA 1.480 53.600 52.037 0.138 0.000 0.627 239 A CB -0.790 18.272 19.000 0.104 0.000 0.815 239 A HN 0.480 nan 8.150 nan 0.000 0.443 240 F N 1.011 121.044 119.950 0.139 0.000 2.134 240 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 240 F C 2.323 178.195 175.800 0.120 0.000 1.097 240 F CA 1.776 59.857 58.000 0.136 0.000 1.264 240 F CB -0.311 38.759 39.000 0.117 0.000 1.001 240 F HN 0.137 nan 8.300 nan 0.000 0.479 241 R N 0.065 120.607 120.500 0.071 0.000 2.096 241 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 241 R C 2.387 178.667 176.300 -0.033 0.000 1.127 241 R CA 1.246 57.334 56.100 -0.022 0.000 0.968 241 R CB -0.829 29.578 30.300 0.178 0.000 0.861 241 R HN 0.402 nan 8.270 nan 0.000 0.440 242 A N 1.764 124.597 122.820 0.022 0.000 1.930 242 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 242 A C 2.239 179.816 177.584 -0.012 0.000 1.176 242 A CA 1.128 53.173 52.037 0.014 0.000 0.632 242 A CB -0.422 18.595 19.000 0.028 0.000 0.819 242 A HN 0.403 nan 8.150 nan 0.000 0.445 243 M N -0.492 119.111 119.600 0.006 0.000 2.213 243 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 243 M C 1.410 177.672 176.300 -0.063 0.000 1.062 243 M CA 2.342 57.656 55.300 0.024 0.000 1.105 243 M CB -0.847 31.856 32.600 0.172 0.000 1.385 243 M HN 0.411 nan 8.290 nan 0.000 0.417 244 N N 0.461 119.055 118.700 -0.178 0.000 2.171 244 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 244 N C 1.936 177.386 175.510 -0.100 0.000 1.021 244 N CA 1.174 54.110 53.050 -0.191 0.000 0.854 244 N CB -0.160 38.114 38.487 -0.356 0.000 0.994 244 N HN 0.325 nan 8.380 nan 0.000 0.426 245 R N 1.410 121.859 120.500 -0.084 0.000 2.091 245 R HA -0.054 4.286 4.340 -0.000 0.000 0.238 245 R C 1.943 178.218 176.300 -0.042 0.000 1.136 245 R CA 1.578 57.649 56.100 -0.047 0.000 0.959 245 R CB -0.359 29.924 30.300 -0.027 0.000 0.856 245 R HN 0.186 nan 8.270 nan 0.000 0.437 246 A N -0.156 122.635 122.820 -0.049 0.000 1.929 246 A HA 0.111 4.431 4.320 -0.000 0.000 0.216 246 A C 2.291 179.815 177.584 -0.101 0.000 1.176 246 A CA 1.257 53.260 52.037 -0.057 0.000 0.628 246 A CB -0.728 18.245 19.000 -0.045 0.000 0.816 246 A HN 0.481 nan 8.150 nan 0.000 0.444 247 A N -0.108 122.639 122.820 -0.121 0.000 1.930 247 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 247 A C 1.998 179.429 177.584 -0.255 0.000 1.175 247 A CA 1.651 53.538 52.037 -0.249 0.000 0.627 247 A CB -0.444 18.452 19.000 -0.174 0.000 0.815 247 A HN 0.673 nan 8.150 nan 0.000 0.443 248 E N -0.151 120.023 120.200 -0.043 0.000 2.106 248 E HA -0.248 4.102 4.350 -0.000 0.000 0.192 248 E C 1.960 178.583 176.600 0.038 0.000 0.984 248 E CA 1.512 57.958 56.400 0.078 0.000 0.806 248 E CB -0.081 29.649 29.700 0.050 0.000 0.750 248 E HN 0.420 nan 8.360 nan 0.000 0.458 249 K N 0.350 120.737 120.400 -0.021 0.000 2.057 249 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 249 K C 1.931 178.513 176.600 -0.030 0.000 1.049 249 K CA 1.366 57.642 56.287 -0.018 0.000 0.931 249 K CB -0.425 32.058 32.500 -0.029 0.000 0.714 249 K HN 0.057 nan 8.250 nan 0.000 0.440 250 V N 0.411 120.266 119.914 -0.098 0.000 2.295 250 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 250 V C 1.999 178.065 176.094 -0.047 0.000 1.049 250 V CA 1.854 64.080 62.300 -0.123 0.000 1.024 250 V CB -0.677 31.000 31.823 -0.243 0.000 0.648 250 V HN 0.250 nan 8.190 nan 0.000 0.447 251 Y N 1.104 121.400 120.300 -0.006 0.000 2.128 251 Y HA -0.225 4.325 4.550 -0.000 0.000 0.284 251 Y C 2.824 178.719 175.900 -0.007 0.000 1.154 251 Y CA 1.693 59.790 58.100 -0.006 0.000 1.149 251 Y CB -1.579 36.877 38.460 -0.007 0.000 0.976 251 Y HN 0.231 nan 8.280 nan 0.000 0.505 252 T N -0.389 114.261 114.554 0.159 0.000 2.622 252 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 252 T C 2.230 176.962 174.700 0.054 0.000 1.047 252 T CA 1.840 63.990 62.100 0.083 0.000 1.159 252 T CB -0.865 68.035 68.868 0.053 0.000 0.863 252 T HN 0.109 nan 8.240 nan 0.000 0.422 253 V N 1.551 121.488 119.914 0.038 0.000 2.295 253 V HA -0.117 4.003 4.120 -0.000 0.000 0.246 253 V C 2.435 178.545 176.094 0.028 0.000 1.049 253 V CA 1.380 63.694 62.300 0.023 0.000 1.024 253 V CB -0.707 31.120 31.823 0.007 0.000 0.648 253 V HN 0.316 nan 8.190 nan 0.000 0.447 254 L N 0.309 121.557 121.223 0.041 0.000 2.042 254 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 254 L C 2.480 179.377 176.870 0.045 0.000 1.076 254 L CA 2.092 56.959 54.840 0.045 0.000 0.749 254 L CB -0.735 41.364 42.059 0.067 0.000 0.893 254 L HN 0.209 nan 8.230 nan 0.000 0.432 255 R N -0.517 120.015 120.500 0.055 0.000 2.075 255 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 255 R C 2.253 178.567 176.300 0.023 0.000 1.126 255 R CA 1.787 57.909 56.100 0.037 0.000 0.963 255 R CB -0.375 29.947 30.300 0.036 0.000 0.858 255 R HN 0.616 nan 8.270 nan 0.000 0.435 256 Q N -0.212 119.602 119.800 0.023 0.000 2.016 256 Q HA -0.115 4.225 4.340 -0.000 0.000 0.200 256 Q C 1.661 177.668 176.000 0.012 0.000 0.978 256 Q CA 1.692 57.504 55.803 0.015 0.000 0.833 256 Q CB -0.064 28.682 28.738 0.013 0.000 0.895 256 Q HN 0.480 nan 8.270 nan 0.000 0.427 257 E N -0.399 119.808 120.200 0.013 0.000 2.478 257 E HA 0.053 4.403 4.350 -0.000 0.000 0.194 257 E C 0.702 177.308 176.600 0.010 0.000 1.045 257 E CA 0.265 56.670 56.400 0.010 0.000 0.868 257 E CB 0.343 30.048 29.700 0.008 0.000 0.885 257 E HN 0.531 nan 8.360 nan 0.000 0.505 258 G N 2.006 110.814 108.800 0.013 0.000 2.168 258 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.257 258 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.257 258 G C 0.259 175.166 174.900 0.012 0.000 0.997 258 G CA 1.009 46.117 45.100 0.013 0.000 0.708 258 G HN 0.351 nan 8.290 nan 0.000 0.520 259 T N -1.616 112.946 114.554 0.012 0.000 2.893 259 T HA 0.472 4.822 4.350 -0.000 0.000 0.337 259 T C 0.448 175.152 174.700 0.007 0.000 1.587 259 T CA 0.535 62.640 62.100 0.009 0.000 1.066 259 T CB 1.262 70.132 68.868 0.004 0.000 1.414 259 T HN 0.567 nan 8.240 nan 0.000 0.488 260 Q N 2.718 122.520 119.800 0.003 0.000 2.246 260 Q HA 0.231 4.571 4.340 -0.000 0.000 0.202 260 Q C 1.026 177.020 176.000 -0.009 0.000 0.883 260 Q CA -0.037 55.764 55.803 -0.004 0.000 0.952 260 Q CB -0.027 28.706 28.738 -0.009 0.000 1.078 260 Q HN 0.746 nan 8.270 nan 0.000 0.493 261 K N 1.261 121.658 120.400 -0.007 0.000 2.059 261 K HA -0.112 4.208 4.320 -0.000 0.000 0.212 261 K C 1.152 177.746 176.600 -0.010 0.000 1.050 261 K CA 1.540 57.822 56.287 -0.009 0.000 0.927 261 K CB -0.042 32.454 32.500 -0.006 0.000 0.714 261 K HN 0.268 nan 8.250 nan 0.000 0.447 262 N N 0.803 119.497 118.700 -0.009 0.000 2.421 262 N HA -0.035 4.705 4.740 -0.000 0.000 0.201 262 N C 0.711 176.213 175.510 -0.013 0.000 1.198 262 N CA 0.633 53.678 53.050 -0.009 0.000 0.838 262 N CB 0.745 39.228 38.487 -0.006 0.000 1.011 262 N HN 0.139 nan 8.380 nan 0.000 0.463 263 V N -3.662 116.242 119.914 -0.018 0.000 3.382 263 V HA 0.228 4.348 4.120 -0.000 0.000 0.296 263 V C 1.612 177.689 176.094 -0.029 0.000 1.529 263 V CA -0.222 62.063 62.300 -0.024 0.000 1.048 263 V CB -0.082 31.722 31.823 -0.031 0.000 0.878 263 V HN -0.110 nan 8.190 nan 0.000 0.442 264 I N 3.271 123.826 120.570 -0.025 0.000 2.286 264 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 264 I C 2.527 178.628 176.117 -0.027 0.000 1.115 264 I CA 2.311 63.594 61.300 -0.027 0.000 1.392 264 I CB -0.921 37.065 38.000 -0.024 0.000 1.065 264 I HN 0.598 nan 8.210 nan 0.000 0.418 265 D N 1.379 121.765 120.400 -0.023 0.000 2.310 265 D HA -0.176 4.464 4.640 -0.000 0.000 0.212 265 D C 1.588 177.874 176.300 -0.023 0.000 0.965 265 D CA 0.789 54.776 54.000 -0.021 0.000 0.879 265 D CB -0.471 40.319 40.800 -0.017 0.000 0.921 265 D HN 0.599 nan 8.370 nan 0.000 0.510 266 I N -3.512 117.043 120.570 -0.026 0.000 3.891 266 I HA 0.286 4.455 4.170 -0.000 0.000 0.331 266 I C 0.258 176.356 176.117 -0.032 0.000 1.406 266 I CA -0.548 60.736 61.300 -0.027 0.000 1.139 266 I CB -0.117 37.866 38.000 -0.029 0.000 1.056 266 I HN -0.250 nan 8.210 nan 0.000 0.399 267 M N 2.125 121.705 119.600 -0.033 0.000 2.268 267 M HA 0.309 4.789 4.480 -0.000 0.000 0.344 267 M C -0.068 176.212 176.300 -0.034 0.000 1.106 267 M CA -0.332 54.946 55.300 -0.037 0.000 1.010 267 M CB 1.880 34.456 32.600 -0.041 0.000 1.649 267 M HN 0.249 nan 8.290 nan 0.000 0.443 268 Q N 2.751 122.533 119.800 -0.030 0.000 2.300 268 Q HA 0.077 4.417 4.340 -0.000 0.000 0.280 268 Q C -0.194 175.780 176.000 -0.043 0.000 1.033 268 Q CA 0.116 55.902 55.803 -0.028 0.000 0.903 268 Q CB 0.809 29.537 28.738 -0.016 0.000 1.195 268 Q HN 0.790 nan 8.270 nan 0.000 0.386 269 T N 0.953 115.477 114.554 -0.049 0.000 2.754 269 T HA 0.125 4.475 4.350 -0.000 0.000 0.286 269 T C 0.985 175.612 174.700 -0.121 0.000 0.997 269 T CA -0.266 61.788 62.100 -0.076 0.000 0.982 269 T CB 1.110 69.939 68.868 -0.065 0.000 1.027 269 T HN 0.866 nan 8.240 nan 0.000 0.529 270 R N 0.801 121.182 120.500 -0.199 0.000 2.062 270 R HA -0.116 4.224 4.340 -0.000 0.000 0.231 270 R C 2.262 178.312 176.300 -0.417 0.000 1.136 270 R CA 1.996 57.858 56.100 -0.397 0.000 0.948 270 R CB -0.711 29.268 30.300 -0.536 0.000 0.845 270 R HN 0.838 nan 8.270 nan 0.000 0.430 271 N N -0.036 118.522 118.700 -0.238 0.000 2.137 271 N HA -0.209 4.531 4.740 -0.000 0.000 0.190 271 N C 1.572 177.094 175.510 0.020 0.000 1.017 271 N CA 1.707 54.734 53.050 -0.038 0.000 0.859 271 N CB -0.054 38.456 38.487 0.038 0.000 1.002 271 N HN 0.458 nan 8.380 nan 0.000 0.428 272 E N 0.511 120.700 120.200 -0.019 0.000 2.072 272 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 272 E C 2.023 178.637 176.600 0.024 0.000 0.985 272 E CA 0.618 57.026 56.400 0.013 0.000 0.801 272 E CB -0.051 29.647 29.700 -0.003 0.000 0.750 272 E HN 0.222 nan 8.360 nan 0.000 0.452 273 L N 0.379 121.602 121.223 -0.000 0.000 2.017 273 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 273 L C 2.082 179.033 176.870 0.136 0.000 1.073 273 L CA 1.724 56.598 54.840 0.055 0.000 0.745 273 L CB -0.627 41.459 42.059 0.044 0.000 0.894 273 L HN 0.078 nan 8.230 nan 0.000 0.432 274 Y N 0.802 120.995 120.300 -0.178 0.000 2.165 274 Y HA -0.214 4.336 4.550 -0.000 0.000 0.286 274 Y C 2.661 178.405 175.900 -0.260 0.000 1.155 274 Y CA 1.586 59.495 58.100 -0.318 0.000 1.164 274 Y CB -0.771 37.288 38.460 -0.668 0.000 0.978 274 Y HN 0.427 nan 8.280 nan 0.000 0.513 275 E N -0.575 119.646 120.200 0.036 0.000 2.107 275 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 275 E C 2.310 178.959 176.600 0.082 0.000 0.982 275 E CA 1.392 57.847 56.400 0.091 0.000 0.809 275 E CB -0.200 29.600 29.700 0.166 0.000 0.756 275 E HN 0.460 nan 8.360 nan 0.000 0.459 276 S N 1.329 117.071 115.700 0.071 0.000 2.419 276 S HA -0.121 4.349 4.470 -0.000 0.000 0.233 276 S C 1.910 176.549 174.600 0.064 0.000 1.016 276 S CA 0.972 59.213 58.200 0.067 0.000 0.974 276 S CB -0.530 62.706 63.200 0.060 0.000 0.786 276 S HN 0.448 nan 8.310 nan 0.000 0.492 277 I N -2.540 118.059 120.570 0.048 0.000 3.927 277 I HA 0.380 4.550 4.170 -0.000 0.000 0.332 277 I C -0.419 175.713 176.117 0.025 0.000 1.485 277 I CA -0.588 60.725 61.300 0.022 0.000 1.131 277 I CB -0.499 37.488 38.000 -0.022 0.000 1.092 277 I HN -0.054 nan 8.210 nan 0.000 0.410 278 N N 1.797 120.540 118.700 0.071 0.000 2.716 278 N HA -0.316 4.424 4.740 -0.000 0.000 0.250 278 N C 0.522 176.108 175.510 0.127 0.000 1.033 278 N CA 1.282 54.416 53.050 0.140 0.000 0.727 278 N CB -1.599 37.029 38.487 0.235 0.000 0.950 278 N HN 0.755 nan 8.380 nan 0.000 0.541 279 Y N 0.492 120.638 120.300 -0.257 0.000 2.030 279 Y HA -0.339 4.211 4.550 -0.000 0.000 0.274 279 Y C 2.137 177.942 175.900 -0.159 0.000 1.153 279 Y CA 2.288 60.123 58.100 -0.441 0.000 1.115 279 Y CB -0.590 37.294 38.460 -0.959 0.000 0.969 279 Y HN 0.336 nan 8.280 nan 0.000 0.488 280 Y N 0.167 120.656 120.300 0.315 0.000 2.102 280 Y HA -0.441 4.109 4.550 -0.000 0.000 0.280 280 Y C 2.859 178.833 175.900 0.124 0.000 1.178 280 Y CA 1.568 59.807 58.100 0.233 0.000 1.146 280 Y CB -0.943 37.652 38.460 0.225 0.000 0.968 280 Y HN 0.267 nan 8.280 nan 0.000 0.504 281 Q N 0.070 120.046 119.800 0.294 0.000 2.173 281 Q HA -0.195 4.145 4.340 -0.000 0.000 0.208 281 Q C 0.288 176.330 176.000 0.070 0.000 0.989 281 Q CA 1.101 57.001 55.803 0.161 0.000 0.872 281 Q CB -0.205 28.610 28.738 0.129 0.000 0.909 281 Q HN 0.278 nan 8.270 nan 0.000 0.420 282 F N 0.000 119.889 119.950 -0.102 0.000 2.286 282 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 282 F CA 0.000 57.911 58.000 -0.148 0.000 1.383 282 F CB 0.000 38.851 39.000 -0.249 0.000 1.145 282 F HN 0.000 nan 8.300 nan 0.000 0.574