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 3clm_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXTILSDVKA LGQQIWLDNL SRSLVQSGEL AQXLKQGVCG VTSNPAIFQK DATA SEQUENCE AFAGDALYAD EVAALKRQNL SPKQRYETXA VADVRAACDV CLAEHESTGG DATA SEQUENCE KTGFVSLEVS PELAKDAQGT VEEARRLHAA IARKNAXIKV PATDAGIDAL DATA SEQUENCE ETLVSDGISV NLTLLFSRAQ TLKAYAAYAR GIAKRLAAGQ SVAHIQVVAS DATA SEQUENCE FFISRVDSAL DATLPDRLKG KTAIALAKAA YQDWEQYFTA PEFAALEAQG DATA SEQUENCE ANRVQLLWAS TGVKNPAYPD TLYVDSLIGV HTVNTVPDAT LKAFIDHGTA DATA SEQUENCE KATLTESADE ARARLAEIAA LGIDVETLAA RLQEDGLKQF EEAFEKLLAP DATA SEQUENCE LV 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.975 3.960 0.024 0.000 0.244 0 G C 0.000 174.859 174.900 -0.068 0.000 0.946 0 G CA 0.000 45.060 45.100 -0.066 0.000 0.502 3 I N 1.719 122.260 120.570 -0.050 0.000 2.423 3 I HA 0.001 4.186 4.170 0.024 0.000 0.254 3 I C 2.025 178.175 176.117 0.055 0.000 1.151 3 I CA 1.269 62.529 61.300 -0.067 0.000 1.421 3 I CB -0.059 37.778 38.000 -0.273 0.000 1.079 3 I HN 0.354 nan 8.210 nan 0.000 0.431 4 L N -0.540 120.733 121.223 0.084 0.000 2.093 4 L HA -0.189 4.166 4.340 0.024 0.000 0.208 4 L C 2.660 179.583 176.870 0.090 0.000 1.085 4 L CA 1.382 56.301 54.840 0.133 0.000 0.755 4 L CB -0.780 41.348 42.059 0.115 0.000 0.904 4 L HN 0.244 nan 8.230 nan 0.000 0.435 5 S N -0.212 115.522 115.700 0.057 0.000 2.383 5 S HA -0.182 4.303 4.470 0.024 0.000 0.227 5 S C 1.607 176.230 174.600 0.038 0.000 1.026 5 S CA 1.432 59.657 58.200 0.042 0.000 0.981 5 S CB -0.184 63.033 63.200 0.028 0.000 0.818 5 S HN 0.387 nan 8.310 nan 0.000 0.472 6 D N 0.919 121.340 120.400 0.036 0.000 2.117 6 D HA -0.055 4.599 4.640 0.024 0.000 0.197 6 D C 2.094 178.421 176.300 0.045 0.000 0.987 6 D CA 1.080 55.099 54.000 0.030 0.000 0.829 6 D CB -0.590 40.220 40.800 0.016 0.000 0.961 6 D HN 0.323 nan 8.370 nan 0.000 0.460 7 V N 1.250 121.213 119.914 0.081 0.000 2.343 7 V HA -0.217 3.917 4.120 0.024 0.000 0.247 7 V C 2.379 178.491 176.094 0.030 0.000 1.051 7 V CA 1.366 63.712 62.300 0.077 0.000 1.036 7 V CB -0.349 31.552 31.823 0.130 0.000 0.654 7 V HN 0.174 nan 8.190 nan 0.000 0.451 8 K N 0.322 120.745 120.400 0.038 0.000 2.044 8 K HA -0.225 4.110 4.320 0.024 0.000 0.210 8 K C 2.246 178.852 176.600 0.010 0.000 1.049 8 K CA 1.733 58.035 56.287 0.026 0.000 0.927 8 K CB -0.443 32.081 32.500 0.040 0.000 0.713 8 K HN 0.494 nan 8.250 nan 0.000 0.443 9 A N 0.968 123.795 122.820 0.013 0.000 2.015 9 A HA -0.071 4.263 4.320 0.024 0.000 0.219 9 A C 1.889 179.467 177.584 -0.011 0.000 1.163 9 A CA 1.030 53.070 52.037 0.005 0.000 0.646 9 A CB -0.354 18.652 19.000 0.010 0.000 0.806 9 A HN 0.189 nan 8.150 nan 0.000 0.448 10 L N -1.344 119.869 121.223 -0.015 0.000 2.599 10 L HA 0.192 4.547 4.340 0.024 0.000 0.230 10 L C 1.585 178.410 176.870 -0.075 0.000 1.141 10 L CA 0.563 55.381 54.840 -0.036 0.000 0.877 10 L CB -0.119 41.926 42.059 -0.023 0.000 1.009 10 L HN 0.563 nan 8.230 nan 0.000 0.447 11 G N 0.171 108.925 108.800 -0.076 0.000 2.144 11 G HA2 -0.279 3.695 3.960 0.024 0.000 0.218 11 G HA3 -0.279 3.695 3.960 0.024 0.000 0.218 11 G C 0.039 174.862 174.900 -0.130 0.000 0.988 11 G CA -0.036 44.988 45.100 -0.128 0.000 0.659 11 G HN 0.406 nan 8.290 nan 0.000 0.522 12 Q N 0.192 119.933 119.800 -0.099 0.000 2.312 12 Q HA 0.593 4.947 4.340 0.024 0.000 0.263 12 Q C -0.082 175.862 176.000 -0.093 0.000 0.995 12 Q CA -0.666 55.061 55.803 -0.127 0.000 0.853 12 Q CB 0.932 29.594 28.738 -0.126 0.000 1.300 12 Q HN 0.452 nan 8.270 nan 0.000 0.448 13 Q N 3.037 122.753 119.800 -0.140 0.000 2.267 13 Q HA 0.324 4.679 4.340 0.024 0.000 0.255 13 Q C -0.500 175.408 176.000 -0.154 0.000 0.923 13 Q CA -0.333 55.415 55.803 -0.091 0.000 0.925 13 Q CB 1.213 29.890 28.738 -0.103 0.000 1.195 13 Q HN 0.538 nan 8.270 nan 0.000 0.417 14 I N 2.797 123.377 120.570 0.017 0.000 2.321 14 I HA 0.265 4.450 4.170 0.024 0.000 0.291 14 I C -0.570 175.725 176.117 0.297 0.000 0.998 14 I CA -0.425 60.901 61.300 0.043 0.000 1.227 14 I CB 0.284 38.307 38.000 0.038 0.000 1.368 14 I HN 0.532 nan 8.210 nan 0.000 0.466 15 W N 6.071 127.355 121.300 -0.027 0.000 2.578 15 W HA 0.452 5.126 4.660 0.023 0.000 0.353 15 W C -0.338 176.169 176.519 -0.021 0.000 1.088 15 W CA -1.254 56.083 57.345 -0.013 0.000 1.235 15 W CB 0.967 30.421 29.460 -0.010 0.000 1.362 15 W HN 0.174 nan 8.180 nan 0.000 0.592 16 L N 2.800 124.138 121.223 0.191 0.000 2.265 16 L HA 0.230 4.585 4.340 0.024 0.000 0.288 16 L C 0.205 177.119 176.870 0.074 0.000 1.058 16 L CA 0.221 55.116 54.840 0.092 0.000 0.809 16 L CB 0.430 42.513 42.059 0.040 0.000 1.179 16 L HN 0.263 nan 8.230 nan 0.000 0.429 17 D N 3.867 124.298 120.400 0.052 0.000 2.896 17 D HA 0.228 4.882 4.640 0.024 0.000 0.240 17 D C -0.967 175.326 176.300 -0.011 0.000 1.193 17 D CA 0.264 54.279 54.000 0.025 0.000 0.983 17 D CB -0.305 40.504 40.800 0.014 0.000 1.074 17 D HN 0.516 nan 8.370 nan 0.000 0.496 18 N N 0.988 119.668 118.700 -0.034 0.000 3.265 18 N HA 0.454 5.208 4.740 0.024 0.000 0.235 18 N C -2.381 173.069 175.510 -0.100 0.000 1.343 18 N CA -0.666 52.342 53.050 -0.069 0.000 0.904 18 N CB 1.108 39.577 38.487 -0.030 0.000 1.492 18 N HN 0.077 nan 8.380 nan 0.000 0.504 19 L N 1.149 122.279 121.223 -0.154 0.000 2.545 19 L HA 0.828 5.183 4.340 0.024 0.000 0.258 19 L C -1.374 175.453 176.870 -0.072 0.000 0.942 19 L CA -0.078 54.681 54.840 -0.135 0.000 0.855 19 L CB 1.628 43.551 42.059 -0.227 0.000 1.374 19 L HN 0.776 nan 8.230 nan 0.000 0.411 20 S N 2.846 118.580 115.700 0.057 0.000 2.588 20 S HA 0.495 4.980 4.470 0.024 0.000 0.269 20 S C 0.474 175.155 174.600 0.136 0.000 1.157 20 S CA -0.303 58.022 58.200 0.208 0.000 0.824 20 S CB 1.658 64.971 63.200 0.188 0.000 1.126 20 S HN 0.918 nan 8.310 nan 0.000 0.464 21 R N 0.850 121.392 120.500 0.070 0.000 2.083 21 R HA -0.043 4.311 4.340 0.024 0.000 0.237 21 R C 1.822 178.054 176.300 -0.114 0.000 1.137 21 R CA 2.296 58.315 56.100 -0.136 0.000 0.951 21 R CB -0.772 29.180 30.300 -0.580 0.000 0.851 21 R HN 0.666 nan 8.270 nan 0.000 0.434 22 S N 0.806 116.439 115.700 -0.113 0.000 2.402 22 S HA -0.099 4.386 4.470 0.024 0.000 0.229 22 S C 1.673 176.256 174.600 -0.028 0.000 1.021 22 S CA 0.901 59.060 58.200 -0.067 0.000 0.974 22 S CB -0.272 62.900 63.200 -0.048 0.000 0.800 22 S HN 0.309 nan 8.310 nan 0.000 0.484 23 L N 1.927 123.147 121.223 -0.006 0.000 2.043 23 L HA -0.125 4.229 4.340 0.024 0.000 0.212 23 L C 2.066 178.931 176.870 -0.009 0.000 1.075 23 L CA 1.799 56.639 54.840 -0.001 0.000 0.752 23 L CB -0.640 41.423 42.059 0.007 0.000 0.891 23 L HN 0.146 nan 8.230 nan 0.000 0.432 24 V N -0.961 118.947 119.914 -0.011 0.000 2.302 24 V HA -0.224 3.911 4.120 0.024 0.000 0.243 24 V C 2.484 178.563 176.094 -0.024 0.000 1.036 24 V CA 1.624 63.914 62.300 -0.016 0.000 1.020 24 V CB -0.680 31.138 31.823 -0.008 0.000 0.657 24 V HN 0.534 nan 8.190 nan 0.000 0.453 25 Q N 1.394 121.174 119.800 -0.034 0.000 2.170 25 Q HA -0.165 4.190 4.340 0.024 0.000 0.203 25 Q C 2.218 178.199 176.000 -0.031 0.000 0.976 25 Q CA 2.010 57.790 55.803 -0.038 0.000 0.858 25 Q CB -0.528 28.176 28.738 -0.057 0.000 0.907 25 Q HN 0.778 nan 8.270 nan 0.000 0.433 26 S N -1.862 113.822 115.700 -0.027 0.000 2.507 26 S HA 0.101 4.585 4.470 0.024 0.000 0.235 26 S C 1.575 176.166 174.600 -0.015 0.000 0.988 26 S CA 0.722 58.910 58.200 -0.020 0.000 0.944 26 S CB -0.315 62.876 63.200 -0.015 0.000 0.762 26 S HN 0.724 nan 8.310 nan 0.000 0.526 27 G N 0.940 109.731 108.800 -0.016 0.000 2.176 27 G HA2 -0.298 3.677 3.960 0.024 0.000 0.253 27 G HA3 -0.298 3.677 3.960 0.024 0.000 0.253 27 G C 0.608 175.502 174.900 -0.010 0.000 0.979 27 G CA 0.418 45.510 45.100 -0.013 0.000 0.641 27 G HN 0.555 nan 8.290 nan 0.000 0.530 28 E N -0.571 119.624 120.200 -0.008 0.000 2.077 28 E HA -0.032 4.332 4.350 0.024 0.000 0.193 28 E C 2.485 179.083 176.600 -0.005 0.000 0.989 28 E CA 1.285 57.683 56.400 -0.004 0.000 0.800 28 E CB -0.091 29.608 29.700 -0.001 0.000 0.746 28 E HN 0.447 nan 8.360 nan 0.000 0.452 29 L N 1.039 122.256 121.223 -0.010 0.000 2.046 29 L HA -0.140 4.215 4.340 0.024 0.000 0.208 29 L C 2.219 179.079 176.870 -0.016 0.000 1.077 29 L CA 1.953 56.785 54.840 -0.015 0.000 0.747 29 L CB -0.614 41.431 42.059 -0.023 0.000 0.896 29 L HN 0.046 nan 8.230 nan 0.000 0.432 30 A N -1.116 121.694 122.820 -0.017 0.000 1.908 30 A HA -0.203 4.132 4.320 0.024 0.000 0.218 30 A C 1.628 179.206 177.584 -0.009 0.000 1.181 30 A CA 1.261 53.288 52.037 -0.017 0.000 0.627 30 A CB -0.609 18.380 19.000 -0.017 0.000 0.818 30 A HN 0.564 nan 8.150 nan 0.000 0.445 34 K N 0.264 120.670 120.400 0.010 0.000 2.393 34 K HA 0.164 4.498 4.320 0.024 0.000 0.193 34 K C 0.689 177.300 176.600 0.018 0.000 1.026 34 K CA 0.502 56.796 56.287 0.012 0.000 1.064 34 K CB 0.520 33.024 32.500 0.006 0.000 0.833 34 K HN 0.305 nan 8.250 nan 0.000 0.521 35 Q N -0.626 119.188 119.800 0.023 0.000 2.089 35 Q HA 0.179 4.534 4.340 0.024 0.000 0.248 35 Q C 0.120 176.143 176.000 0.040 0.000 0.828 35 Q CA -0.044 55.775 55.803 0.027 0.000 1.102 35 Q CB 1.798 30.549 28.738 0.022 0.000 1.221 35 Q HN 0.390 nan 8.270 nan 0.000 0.455 36 G N -0.185 108.645 108.800 0.049 0.000 2.229 36 G HA2 -0.192 3.783 3.960 0.024 0.000 0.189 36 G HA3 -0.192 3.783 3.960 0.024 0.000 0.189 36 G C 0.047 175.000 174.900 0.087 0.000 1.000 36 G CA -0.372 44.768 45.100 0.067 0.000 0.663 36 G HN 0.183 nan 8.290 nan 0.000 0.493 37 V N 1.482 121.444 119.914 0.080 0.000 2.465 37 V HA 0.474 4.609 4.120 0.024 0.000 0.279 37 V C 1.341 177.494 176.094 0.098 0.000 1.045 37 V CA 0.166 62.527 62.300 0.101 0.000 0.938 37 V CB 1.327 33.193 31.823 0.071 0.000 0.986 37 V HN 1.041 nan 8.190 nan 0.000 0.467 38 C N 1.813 121.220 119.300 0.179 0.000 3.101 38 C HA 0.821 5.296 4.460 0.024 0.000 0.253 38 C C 0.533 175.465 174.990 -0.096 0.000 1.754 38 C CA -0.208 58.883 59.018 0.122 0.000 1.756 38 C CB -1.198 26.663 27.740 0.202 0.000 3.227 38 C HN 1.126 nan 8.230 nan 0.000 0.483 39 G N -0.194 108.388 108.800 -0.365 0.000 2.356 39 G HA2 0.560 4.534 3.960 0.024 0.000 0.294 39 G HA3 0.560 4.534 3.960 0.024 0.000 0.294 39 G C -2.065 172.488 174.900 -0.579 0.000 1.423 39 G CA -0.147 44.329 45.100 -1.040 0.000 0.806 39 G HN 0.590 nan 8.290 nan 0.000 0.527 40 V N 0.388 119.978 119.914 -0.539 0.000 2.808 40 V HA 0.805 4.939 4.120 0.024 0.000 0.308 40 V C -0.047 175.980 176.094 -0.111 0.000 1.099 40 V CA -0.237 61.948 62.300 -0.192 0.000 0.920 40 V CB 2.042 33.775 31.823 -0.149 0.000 1.014 40 V HN 1.393 nan 8.190 nan 0.000 0.425 41 T N 0.347 114.914 114.554 0.022 0.000 2.887 41 T HA 0.868 5.232 4.350 0.024 0.000 0.288 41 T C -0.256 174.424 174.700 -0.032 0.000 1.021 41 T CA -0.489 61.639 62.100 0.047 0.000 1.000 41 T CB 1.922 70.876 68.868 0.144 0.000 1.034 41 T HN 0.959 nan 8.240 nan 0.000 0.467 42 S N 1.438 117.111 115.700 -0.044 0.000 2.709 42 S HA 0.914 5.398 4.470 0.024 0.000 0.302 42 S C -0.924 173.628 174.600 -0.080 0.000 1.127 42 S CA -0.839 57.272 58.200 -0.149 0.000 0.905 42 S CB 1.627 64.659 63.200 -0.281 0.000 1.151 42 S HN 1.273 nan 8.310 nan 0.000 0.510 43 N N -1.636 116.973 118.700 -0.152 0.000 3.116 43 N HA 0.498 5.252 4.740 0.024 0.000 0.244 43 N C -3.064 172.276 175.510 -0.284 0.000 1.485 43 N CA -1.544 51.334 53.050 -0.287 0.000 0.884 43 N CB 0.281 38.507 38.487 -0.434 0.000 1.415 43 N HN 0.255 nan 8.380 nan 0.000 0.524 44 P HA 0.007 nan 4.420 nan 0.000 0.218 44 P C 0.943 178.156 177.300 -0.145 0.000 1.149 44 P CA 2.085 65.018 63.100 -0.279 0.000 0.817 44 P CB -0.041 31.434 31.700 -0.374 0.000 0.785 45 A N -0.589 122.130 122.820 -0.168 0.000 1.898 45 A HA -0.148 4.187 4.320 0.024 0.000 0.216 45 A C 2.192 179.761 177.584 -0.024 0.000 1.181 45 A CA 1.256 53.301 52.037 0.013 0.000 0.620 45 A CB -1.545 17.559 19.000 0.173 0.000 0.819 45 A HN 0.099 nan 8.150 nan 0.000 0.442 46 I N -1.813 118.702 120.570 -0.090 0.000 2.179 46 I HA -0.244 3.940 4.170 0.024 0.000 0.242 46 I C 2.216 178.213 176.117 -0.200 0.000 1.088 46 I CA 1.349 62.559 61.300 -0.149 0.000 1.357 46 I CB -0.309 37.550 38.000 -0.236 0.000 1.051 46 I HN 0.294 nan 8.210 nan 0.000 0.409 47 F N 0.514 120.357 119.950 -0.179 0.000 2.186 47 F HA -0.211 4.327 4.527 0.018 0.000 0.299 47 F C 2.671 178.190 175.800 -0.468 0.000 1.090 47 F CA 1.301 59.078 58.000 -0.372 0.000 1.307 47 F CB -0.639 38.093 39.000 -0.447 0.000 1.019 47 F HN 0.119 nan 8.300 nan 0.000 0.489 48 Q N 1.309 121.046 119.800 -0.104 0.000 2.061 48 Q HA -0.218 4.137 4.340 0.024 0.000 0.204 48 Q C 2.018 178.023 176.000 0.007 0.000 0.984 48 Q CA 1.765 57.526 55.803 -0.070 0.000 0.846 48 Q CB -0.239 28.490 28.738 -0.014 0.000 0.902 48 Q HN 0.369 nan 8.270 nan 0.000 0.421 49 K N -0.127 120.285 120.400 0.019 0.000 2.097 49 K HA -0.067 4.268 4.320 0.024 0.000 0.205 49 K C 2.162 178.827 176.600 0.109 0.000 1.050 49 K CA 1.042 57.365 56.287 0.059 0.000 0.938 49 K CB -0.170 32.356 32.500 0.044 0.000 0.718 49 K HN 0.234 nan 8.250 nan 0.000 0.442 50 A N 1.296 124.185 122.820 0.115 0.000 1.877 50 A HA -0.164 4.171 4.320 0.024 0.000 0.216 50 A C 1.908 179.742 177.584 0.417 0.000 1.186 50 A CA 1.360 53.561 52.037 0.273 0.000 0.620 50 A CB -0.664 18.508 19.000 0.286 0.000 0.822 50 A HN 0.153 nan 8.150 nan 0.000 0.443 51 F N 0.104 120.024 119.950 -0.049 0.000 2.171 51 F HA -0.080 4.454 4.527 0.012 0.000 0.300 51 F C 2.805 178.610 175.800 0.007 0.000 1.090 51 F CA 0.380 58.228 58.000 -0.254 0.000 1.293 51 F CB -1.160 37.684 39.000 -0.260 0.000 1.013 51 F HN 0.291 nan 8.300 nan 0.000 0.486 52 A N -0.489 122.469 122.820 0.230 0.000 1.968 52 A HA 0.118 4.452 4.320 0.024 0.000 0.217 52 A C 2.489 180.166 177.584 0.156 0.000 1.169 52 A CA 1.591 53.723 52.037 0.158 0.000 0.638 52 A CB -1.176 17.891 19.000 0.112 0.000 0.812 52 A HN 0.377 nan 8.150 nan 0.000 0.446 53 G N -1.595 107.314 108.800 0.182 0.000 2.833 53 G HA2 0.164 4.139 3.960 0.024 0.000 0.210 53 G HA3 0.164 4.139 3.960 0.024 0.000 0.210 53 G C -0.011 174.989 174.900 0.166 0.000 1.139 53 G CA 0.552 45.742 45.100 0.150 0.000 0.771 53 G HN 0.377 nan 8.290 nan 0.000 0.535 54 D N 0.784 121.338 120.400 0.257 0.000 2.329 54 D HA 0.521 5.175 4.640 0.024 0.000 0.232 54 D C 1.388 177.779 176.300 0.151 0.000 1.088 54 D CA -0.205 53.916 54.000 0.201 0.000 0.835 54 D CB 1.627 42.589 40.800 0.270 0.000 1.078 54 D HN -0.005 nan 8.370 nan 0.000 0.495 55 A N 4.428 127.285 122.820 0.062 0.000 2.070 55 A HA -0.097 4.237 4.320 0.024 0.000 0.220 55 A C 2.161 179.737 177.584 -0.014 0.000 1.159 55 A CA 0.752 52.811 52.037 0.037 0.000 0.656 55 A CB -0.386 18.624 19.000 0.016 0.000 0.800 55 A HN 0.738 nan 8.150 nan 0.000 0.453 56 L N -1.676 119.484 121.223 -0.104 0.000 2.549 56 L HA -0.139 4.215 4.340 0.024 0.000 0.229 56 L C 1.833 178.553 176.870 -0.249 0.000 1.158 56 L CA 0.641 55.367 54.840 -0.190 0.000 0.842 56 L CB -0.458 41.448 42.059 -0.255 0.000 0.952 56 L HN 0.489 nan 8.230 nan 0.000 0.452 57 Y N -0.531 119.746 120.300 -0.039 0.000 2.457 57 Y HA -0.035 4.530 4.550 0.025 0.000 0.292 57 Y C 2.540 178.382 175.900 -0.098 0.000 1.125 57 Y CA 0.544 58.579 58.100 -0.108 0.000 1.254 57 Y CB -0.552 37.795 38.460 -0.188 0.000 1.012 57 Y HN 0.123 nan 8.280 nan 0.000 0.555 58 A N 0.338 123.199 122.820 0.069 0.000 1.883 58 A HA -0.218 4.116 4.320 0.024 0.000 0.217 58 A C 1.888 179.477 177.584 0.008 0.000 1.186 58 A CA 2.243 54.301 52.037 0.035 0.000 0.624 58 A CB -0.677 18.340 19.000 0.028 0.000 0.822 58 A HN 0.311 nan 8.150 nan 0.000 0.444 59 D N -0.513 119.884 120.400 -0.005 0.000 2.178 59 D HA -0.088 4.567 4.640 0.024 0.000 0.202 59 D C 1.963 178.253 176.300 -0.017 0.000 0.974 59 D CA 1.121 55.113 54.000 -0.014 0.000 0.841 59 D CB -0.342 40.445 40.800 -0.022 0.000 0.953 59 D HN 0.636 nan 8.370 nan 0.000 0.478 60 E N 0.268 120.458 120.200 -0.017 0.000 2.051 60 E HA -0.116 4.248 4.350 0.024 0.000 0.192 60 E C 2.275 178.857 176.600 -0.031 0.000 0.991 60 E CA 0.700 57.087 56.400 -0.021 0.000 0.799 60 E CB 0.106 29.802 29.700 -0.005 0.000 0.748 60 E HN 0.103 nan 8.360 nan 0.000 0.449 61 V N 1.502 121.396 119.914 -0.034 0.000 2.343 61 V HA -0.276 3.858 4.120 0.024 0.000 0.247 61 V C 2.384 178.463 176.094 -0.026 0.000 1.051 61 V CA 1.841 64.114 62.300 -0.045 0.000 1.036 61 V CB -0.777 31.018 31.823 -0.047 0.000 0.654 61 V HN 0.303 nan 8.190 nan 0.000 0.451 62 A N 0.065 122.875 122.820 -0.017 0.000 1.908 62 A HA -0.146 4.189 4.320 0.024 0.000 0.218 62 A C 2.439 180.015 177.584 -0.014 0.000 1.181 62 A CA 2.212 54.242 52.037 -0.012 0.000 0.627 62 A CB -0.820 18.175 19.000 -0.009 0.000 0.818 62 A HN 0.578 nan 8.150 nan 0.000 0.445 63 A N -0.350 122.460 122.820 -0.017 0.000 1.877 63 A HA -0.047 4.287 4.320 0.024 0.000 0.216 63 A C 2.143 179.717 177.584 -0.017 0.000 1.186 63 A CA 1.557 53.584 52.037 -0.017 0.000 0.620 63 A CB -0.601 18.388 19.000 -0.019 0.000 0.822 63 A HN 0.474 nan 8.150 nan 0.000 0.443 64 L N -0.948 120.262 121.223 -0.022 0.000 2.217 64 L HA -0.094 4.261 4.340 0.024 0.000 0.211 64 L C 2.242 179.102 176.870 -0.016 0.000 1.107 64 L CA 1.055 55.883 54.840 -0.021 0.000 0.783 64 L CB -0.271 41.770 42.059 -0.030 0.000 0.919 64 L HN 0.314 nan 8.230 nan 0.000 0.442 65 K N 0.008 120.399 120.400 -0.015 0.000 2.504 65 K HA -0.062 4.273 4.320 0.024 0.000 0.195 65 K C 1.874 178.469 176.600 -0.009 0.000 1.036 65 K CA 0.528 56.808 56.287 -0.011 0.000 0.984 65 K CB 0.048 32.542 32.500 -0.010 0.000 0.788 65 K HN 0.292 nan 8.250 nan 0.000 0.488 66 R N 0.477 120.972 120.500 -0.009 0.000 2.275 66 R HA 0.026 4.381 4.340 0.024 0.000 0.199 66 R C 0.390 176.686 176.300 -0.007 0.000 0.989 66 R CA 0.481 56.576 56.100 -0.008 0.000 1.016 66 R CB 0.238 30.533 30.300 -0.008 0.000 0.918 66 R HN 0.224 nan 8.270 nan 0.000 0.473 67 Q N 0.288 120.084 119.800 -0.007 0.000 2.301 67 Q HA 0.251 4.606 4.340 0.024 0.000 0.267 67 Q C -0.775 175.223 176.000 -0.004 0.000 1.035 67 Q CA -0.851 54.949 55.803 -0.006 0.000 0.856 67 Q CB 1.472 30.206 28.738 -0.008 0.000 1.337 67 Q HN 0.017 nan 8.270 nan 0.000 0.450 68 N N 2.638 121.337 118.700 -0.002 0.000 2.739 68 N HA 0.199 4.954 4.740 0.024 0.000 0.266 68 N C -1.102 174.409 175.510 0.002 0.000 1.168 68 N CA 0.384 53.434 53.050 -0.000 0.000 1.055 68 N CB 0.037 38.524 38.487 0.000 0.000 1.393 68 N HN 0.346 nan 8.380 nan 0.000 0.514 69 L N 0.398 121.622 121.223 0.002 0.000 2.409 69 L HA 0.363 4.717 4.340 0.024 0.000 0.262 69 L C 0.590 177.466 176.870 0.009 0.000 0.992 69 L CA -0.954 53.890 54.840 0.006 0.000 0.817 69 L CB 1.967 44.029 42.059 0.004 0.000 1.350 69 L HN 0.237 nan 8.230 nan 0.000 0.411 70 S N 0.799 116.508 115.700 0.016 0.000 2.593 70 S HA 0.271 4.756 4.470 0.024 0.000 0.269 70 S C -2.018 172.595 174.600 0.021 0.000 1.334 70 S CA -0.907 57.303 58.200 0.017 0.000 1.015 70 S CB 0.966 64.182 63.200 0.026 0.000 0.912 70 S HN 0.429 nan 8.310 nan 0.000 0.541 71 P HA -0.106 nan 4.420 nan 0.000 0.216 71 P C 1.225 178.552 177.300 0.045 0.000 1.153 71 P CA 1.408 64.510 63.100 0.002 0.000 0.858 71 P CB 0.047 31.720 31.700 -0.045 0.000 0.789 72 K N -0.452 119.981 120.400 0.054 0.000 2.057 72 K HA -0.214 4.120 4.320 0.024 0.000 0.207 72 K C 2.348 179.083 176.600 0.225 0.000 1.049 72 K CA 1.476 57.870 56.287 0.178 0.000 0.931 72 K CB -0.335 32.273 32.500 0.179 0.000 0.714 72 K HN 0.164 nan 8.250 nan 0.000 0.440 73 Q N 0.703 120.572 119.800 0.115 0.000 2.167 73 Q HA -0.124 4.231 4.340 0.024 0.000 0.202 73 Q C 1.929 177.953 176.000 0.039 0.000 0.970 73 Q CA 1.121 56.965 55.803 0.069 0.000 0.855 73 Q CB 0.197 28.957 28.738 0.037 0.000 0.911 73 Q HN 0.208 nan 8.270 nan 0.000 0.438 74 R N -0.561 119.969 120.500 0.050 0.000 2.073 74 R HA -0.205 4.149 4.340 0.024 0.000 0.234 74 R C 2.304 178.626 176.300 0.035 0.000 1.134 74 R CA 1.668 57.782 56.100 0.023 0.000 0.952 74 R CB -0.693 29.619 30.300 0.020 0.000 0.850 74 R HN 0.400 nan 8.270 nan 0.000 0.433 75 Y N 2.222 122.551 120.300 0.049 0.000 2.081 75 Y HA -0.267 4.297 4.550 0.024 0.000 0.280 75 Y C 1.854 177.803 175.900 0.082 0.000 1.163 75 Y CA 1.773 59.961 58.100 0.147 0.000 1.135 75 Y CB -0.336 38.220 38.460 0.160 0.000 0.970 75 Y HN 0.064 nan 8.280 nan 0.000 0.498 76 E N 0.011 119.943 120.200 -0.446 0.000 2.110 76 E HA -0.100 4.264 4.350 0.024 0.000 0.193 76 E C 1.044 177.439 176.600 -0.342 0.000 0.988 76 E CA 1.156 57.221 56.400 -0.558 0.000 0.804 76 E CB -0.289 29.311 29.700 -0.167 0.000 0.745 76 E HN 0.419 nan 8.360 nan 0.000 0.458 80 V N 1.409 121.206 119.914 -0.195 0.000 2.343 80 V HA -0.193 3.942 4.120 0.024 0.000 0.247 80 V C 3.002 179.082 176.094 -0.023 0.000 1.051 80 V CA 2.661 64.909 62.300 -0.085 0.000 1.036 80 V CB -1.044 30.721 31.823 -0.098 0.000 0.654 80 V HN 0.744 nan 8.190 nan 0.000 0.451 81 A N -0.185 122.625 122.820 -0.016 0.000 1.902 81 A HA -0.242 4.092 4.320 0.024 0.000 0.217 81 A C 1.993 179.609 177.584 0.052 0.000 1.181 81 A CA 1.979 54.022 52.037 0.011 0.000 0.623 81 A CB -0.584 18.421 19.000 0.008 0.000 0.818 81 A HN 0.540 nan 8.150 nan 0.000 0.443 82 D N -0.256 120.220 120.400 0.127 0.000 2.117 82 D HA -0.101 4.553 4.640 0.024 0.000 0.197 82 D C 2.087 178.466 176.300 0.132 0.000 0.987 82 D CA 1.448 55.556 54.000 0.181 0.000 0.829 82 D CB -0.468 40.562 40.800 0.384 0.000 0.961 82 D HN 0.217 nan 8.370 nan 0.000 0.460 83 V N 0.850 120.847 119.914 0.139 0.000 2.295 83 V HA -0.213 3.922 4.120 0.024 0.000 0.246 83 V C 2.575 178.680 176.094 0.019 0.000 1.049 83 V CA 1.606 63.959 62.300 0.088 0.000 1.024 83 V CB -0.422 31.461 31.823 0.101 0.000 0.648 83 V HN 0.120 nan 8.190 nan 0.000 0.447 84 R N 0.243 120.745 120.500 0.003 0.000 2.091 84 R HA -0.178 4.176 4.340 0.024 0.000 0.238 84 R C 2.278 178.559 176.300 -0.032 0.000 1.136 84 R CA 1.776 57.859 56.100 -0.028 0.000 0.959 84 R CB -0.463 29.818 30.300 -0.031 0.000 0.856 84 R HN 0.484 nan 8.270 nan 0.000 0.437 85 A N 0.583 123.395 122.820 -0.013 0.000 1.902 85 A HA -0.075 4.260 4.320 0.024 0.000 0.217 85 A C 2.345 179.912 177.584 -0.028 0.000 1.181 85 A CA 1.597 53.623 52.037 -0.019 0.000 0.623 85 A CB -0.739 18.257 19.000 -0.007 0.000 0.818 85 A HN 0.547 nan 8.150 nan 0.000 0.443 86 A N -0.973 121.835 122.820 -0.020 0.000 1.933 86 A HA -0.165 4.170 4.320 0.024 0.000 0.218 86 A C 2.292 179.830 177.584 -0.077 0.000 1.175 86 A CA 1.638 53.650 52.037 -0.041 0.000 0.628 86 A CB -1.288 17.695 19.000 -0.029 0.000 0.814 86 A HN 0.593 nan 8.150 nan 0.000 0.444 87 C N -0.363 118.886 119.300 -0.085 0.000 2.413 87 C HA -0.115 4.360 4.460 0.024 0.000 0.276 87 C C 2.369 177.282 174.990 -0.127 0.000 1.248 87 C CA 1.193 60.132 59.018 -0.133 0.000 1.742 87 C CB -1.167 26.494 27.740 -0.132 0.000 2.017 87 C HN 0.602 nan 8.230 nan 0.000 0.481 88 D N 0.440 120.786 120.400 -0.090 0.000 2.144 88 D HA -0.096 4.559 4.640 0.024 0.000 0.199 88 D C 2.160 178.419 176.300 -0.068 0.000 0.984 88 D CA 0.971 54.926 54.000 -0.076 0.000 0.834 88 D CB -0.427 40.340 40.800 -0.056 0.000 0.955 88 D HN 0.286 nan 8.370 nan 0.000 0.465 89 V N 0.386 120.262 119.914 -0.063 0.000 2.407 89 V HA -0.239 3.896 4.120 0.024 0.000 0.248 89 V C 2.364 178.419 176.094 -0.065 0.000 1.055 89 V CA 1.219 63.486 62.300 -0.055 0.000 1.049 89 V CB -0.310 31.483 31.823 -0.049 0.000 0.662 89 V HN 0.290 nan 8.190 nan 0.000 0.455 90 C N -0.576 118.667 119.300 -0.094 0.000 2.626 90 C HA 0.156 4.631 4.460 0.024 0.000 0.266 90 C C 2.414 177.344 174.990 -0.101 0.000 1.317 90 C CA -0.125 58.827 59.018 -0.110 0.000 1.716 90 C CB -0.948 26.688 27.740 -0.172 0.000 1.819 90 C HN 0.574 nan 8.230 nan 0.000 0.578 91 L N 2.165 123.331 121.223 -0.095 0.000 2.046 91 L HA -0.027 4.327 4.340 0.024 0.000 0.208 91 L C 2.564 179.427 176.870 -0.011 0.000 1.077 91 L CA 2.310 57.107 54.840 -0.073 0.000 0.747 91 L CB -0.757 41.255 42.059 -0.077 0.000 0.896 91 L HN 0.266 nan 8.230 nan 0.000 0.432 92 A N -0.654 122.155 122.820 -0.019 0.000 1.902 92 A HA -0.260 4.075 4.320 0.024 0.000 0.217 92 A C 2.235 179.819 177.584 -0.000 0.000 1.181 92 A CA 1.768 53.800 52.037 -0.008 0.000 0.623 92 A CB -0.727 18.266 19.000 -0.012 0.000 0.818 92 A HN 0.559 nan 8.150 nan 0.000 0.443 93 E N -0.217 119.982 120.200 -0.002 0.000 2.051 93 E HA -0.257 4.107 4.350 0.024 0.000 0.192 93 E C 1.783 178.393 176.600 0.016 0.000 0.991 93 E CA 2.082 58.486 56.400 0.007 0.000 0.799 93 E CB -0.624 29.078 29.700 0.002 0.000 0.748 93 E HN 0.757 nan 8.360 nan 0.000 0.449 94 H N 0.307 119.304 119.070 -0.121 0.000 2.319 94 H HA -0.079 4.492 4.556 0.025 0.000 0.297 94 H C 1.839 177.105 175.328 -0.102 0.000 1.097 94 H CA 2.429 58.374 56.048 -0.171 0.000 1.285 94 H CB -0.010 29.574 29.762 -0.298 0.000 1.368 94 H HN 0.322 nan 8.280 nan 0.000 0.495 95 E N -0.485 119.692 120.200 -0.038 0.000 2.150 95 E HA -0.141 4.224 4.350 0.024 0.000 0.193 95 E C 2.308 178.868 176.600 -0.066 0.000 0.985 95 E CA 1.096 57.447 56.400 -0.082 0.000 0.814 95 E CB -0.038 29.653 29.700 -0.016 0.000 0.752 95 E HN 0.628 nan 8.360 nan 0.000 0.466 96 S N 0.335 116.014 115.700 -0.035 0.000 2.474 96 S HA -0.094 4.391 4.470 0.024 0.000 0.235 96 S C 1.824 176.417 174.600 -0.011 0.000 0.997 96 S CA 1.311 59.502 58.200 -0.015 0.000 0.949 96 S CB -0.314 62.886 63.200 0.000 0.000 0.766 96 S HN 0.256 nan 8.310 nan 0.000 0.517 97 T N -3.250 111.285 114.554 -0.031 0.000 3.174 97 T HA 0.568 4.933 4.350 0.024 0.000 0.269 97 T C 1.202 175.890 174.700 -0.020 0.000 1.017 97 T CA 0.202 62.298 62.100 -0.006 0.000 0.899 97 T CB -0.086 68.797 68.868 0.026 0.000 1.077 97 T HN 1.084 nan 8.240 nan 0.000 0.552 98 G N 0.900 109.671 108.800 -0.048 0.000 2.198 98 G HA2 0.120 4.095 3.960 0.024 0.000 0.260 98 G HA3 0.120 4.095 3.960 0.024 0.000 0.260 98 G C 1.033 175.914 174.900 -0.032 0.000 1.025 98 G CA 0.185 45.283 45.100 -0.003 0.000 0.769 98 G HN 1.865 nan 8.290 nan 0.000 0.507 99 G N -1.196 107.397 108.800 -0.345 0.000 2.147 99 G HA2 -0.278 3.696 3.960 0.024 0.000 0.244 99 G HA3 -0.278 3.696 3.960 0.024 0.000 0.244 99 G C 0.861 175.697 174.900 -0.108 0.000 1.005 99 G CA 1.291 45.950 45.100 -0.735 0.000 0.713 99 G HN 0.936 nan 8.290 nan 0.000 0.515 100 K N -0.339 120.078 120.400 0.028 0.000 2.379 100 K HA 0.194 4.529 4.320 0.024 0.000 0.194 100 K C 1.483 178.319 176.600 0.393 0.000 1.031 100 K CA 1.220 57.657 56.287 0.249 0.000 1.037 100 K CB 0.385 32.978 32.500 0.156 0.000 0.824 100 K HN 0.657 nan 8.250 nan 0.000 0.516 101 T N -4.833 109.893 114.554 0.287 0.000 2.716 101 T HA 0.512 4.876 4.350 0.024 0.000 0.286 101 T C 0.613 175.401 174.700 0.147 0.000 1.052 101 T CA -0.178 62.136 62.100 0.356 0.000 1.024 101 T CB 1.724 70.739 68.868 0.244 0.000 1.349 101 T HN 0.115 nan 8.240 nan 0.000 0.525 102 G N 0.182 109.010 108.800 0.046 0.000 2.182 102 G HA2 -0.154 3.821 3.960 0.024 0.000 0.248 102 G HA3 -0.154 3.821 3.960 0.024 0.000 0.248 102 G C -0.311 174.343 174.900 -0.410 0.000 1.042 102 G CA -0.161 44.835 45.100 -0.173 0.000 0.775 102 G HN 0.667 nan 8.290 nan 0.000 0.501 103 F N -0.894 118.831 119.950 -0.376 0.000 2.377 103 F HA 0.665 5.206 4.527 0.023 0.000 0.328 103 F C 0.713 176.189 175.800 -0.541 0.000 1.094 103 F CA -0.795 56.962 58.000 -0.404 0.000 1.093 103 F CB 1.961 40.786 39.000 -0.293 0.000 1.214 103 F HN 0.017 nan 8.300 nan 0.000 0.518 104 V N 1.552 121.394 119.914 -0.121 0.000 2.588 104 V HA 0.432 4.567 4.120 0.024 0.000 0.304 104 V C -0.639 175.453 176.094 -0.004 0.000 1.042 104 V CA -0.816 61.413 62.300 -0.118 0.000 0.877 104 V CB 1.782 33.550 31.823 -0.092 0.000 0.996 104 V HN 0.743 nan 8.190 nan 0.000 0.425 105 S N 4.513 120.219 115.700 0.009 0.000 2.475 105 S HA 0.773 5.257 4.470 0.024 0.000 0.298 105 S C -0.789 173.865 174.600 0.091 0.000 1.119 105 S CA -0.419 57.821 58.200 0.067 0.000 1.085 105 S CB 1.495 64.751 63.200 0.093 0.000 1.028 105 S HN 0.575 nan 8.310 nan 0.000 0.489 106 L N 3.060 124.346 121.223 0.106 0.000 2.376 106 L HA 0.535 4.890 4.340 0.024 0.000 0.275 106 L C -0.375 176.549 176.870 0.091 0.000 0.987 106 L CA -0.306 54.614 54.840 0.134 0.000 0.828 106 L CB 1.618 43.748 42.059 0.118 0.000 1.249 106 L HN 0.705 nan 8.230 nan 0.000 0.409 107 E N 3.266 123.510 120.200 0.073 0.000 2.301 107 E HA 0.498 4.862 4.350 0.024 0.000 0.275 107 E C -0.380 176.206 176.600 -0.024 0.000 1.030 107 E CA -0.806 55.599 56.400 0.009 0.000 0.852 107 E CB 1.422 31.086 29.700 -0.060 0.000 1.060 107 E HN 0.594 nan 8.360 nan 0.000 0.401 108 V N 1.869 121.767 119.914 -0.026 0.000 3.376 108 V HA 0.163 4.298 4.120 0.024 0.000 0.303 108 V C 0.455 176.461 176.094 -0.147 0.000 1.100 108 V CA -0.662 61.610 62.300 -0.046 0.000 1.126 108 V CB 1.388 33.205 31.823 -0.011 0.000 1.085 108 V HN 0.665 nan 8.190 nan 0.000 0.480 109 S N 2.481 118.081 115.700 -0.166 0.000 2.537 109 S HA 0.214 4.699 4.470 0.024 0.000 0.286 109 S C -1.272 173.223 174.600 -0.175 0.000 1.299 109 S CA -0.421 57.603 58.200 -0.294 0.000 1.067 109 S CB 0.535 63.661 63.200 -0.123 0.000 0.864 109 S HN 0.825 nan 8.310 nan 0.000 0.494 110 P HA -0.143 nan 4.420 nan 0.000 0.219 110 P C 1.069 178.372 177.300 0.004 0.000 1.146 110 P CA 1.093 64.170 63.100 -0.038 0.000 0.808 110 P CB -0.021 31.689 31.700 0.018 0.000 0.779 111 E N -0.029 120.180 120.200 0.016 0.000 2.409 111 E HA -0.097 4.268 4.350 0.024 0.000 0.198 111 E C 1.290 177.904 176.600 0.022 0.000 1.024 111 E CA 0.615 57.037 56.400 0.036 0.000 0.861 111 E CB -0.887 28.850 29.700 0.061 0.000 0.788 111 E HN 0.284 nan 8.360 nan 0.000 0.521 112 L N 0.482 121.712 121.223 0.011 0.000 2.591 112 L HA 0.230 4.584 4.340 0.024 0.000 0.228 112 L C 2.352 179.228 176.870 0.010 0.000 1.133 112 L CA 0.190 55.037 54.840 0.012 0.000 0.880 112 L CB 0.003 42.068 42.059 0.009 0.000 1.033 112 L HN 0.191 nan 8.230 nan 0.000 0.450 113 A N 0.611 123.437 122.820 0.010 0.000 1.978 113 A HA -0.169 4.165 4.320 0.024 0.000 0.220 113 A C 2.059 179.646 177.584 0.005 0.000 1.170 113 A CA 1.446 53.488 52.037 0.009 0.000 0.636 113 A CB -0.160 18.846 19.000 0.011 0.000 0.810 113 A HN 0.359 nan 8.150 nan 0.000 0.448 114 K N -0.547 119.855 120.400 0.004 0.000 2.397 114 K HA 0.083 4.418 4.320 0.024 0.000 0.202 114 K C -0.708 175.895 176.600 0.005 0.000 1.022 114 K CA 0.039 56.327 56.287 0.002 0.000 1.141 114 K CB 0.381 32.880 32.500 -0.002 0.000 0.857 114 K HN 0.277 nan 8.250 nan 0.000 0.514 115 D N 0.442 120.847 120.400 0.008 0.000 2.464 115 D HA 0.246 4.901 4.640 0.024 0.000 0.243 115 D C 0.632 176.939 176.300 0.012 0.000 1.104 115 D CA -0.365 53.641 54.000 0.010 0.000 0.883 115 D CB 1.304 42.112 40.800 0.013 0.000 1.050 115 D HN 0.081 nan 8.370 nan 0.000 0.524 116 A N 3.859 126.686 122.820 0.011 0.000 1.877 116 A HA -0.258 4.077 4.320 0.024 0.000 0.216 116 A C 1.928 179.521 177.584 0.015 0.000 1.186 116 A CA 2.023 54.068 52.037 0.013 0.000 0.620 116 A CB -0.519 18.489 19.000 0.013 0.000 0.822 116 A HN 0.695 nan 8.150 nan 0.000 0.443 117 Q N -0.636 119.172 119.800 0.014 0.000 2.030 117 Q HA -0.041 4.314 4.340 0.024 0.000 0.204 117 Q C 2.037 178.048 176.000 0.017 0.000 0.986 117 Q CA 1.739 57.551 55.803 0.015 0.000 0.843 117 Q CB -1.155 27.592 28.738 0.014 0.000 0.904 117 Q HN 0.414 nan 8.270 nan 0.000 0.420 118 G N 0.326 109.137 108.800 0.018 0.000 2.442 118 G HA2 -0.262 3.713 3.960 0.024 0.000 0.219 118 G HA3 -0.262 3.713 3.960 0.024 0.000 0.219 118 G C 1.420 176.333 174.900 0.021 0.000 1.141 118 G CA 1.327 46.440 45.100 0.020 0.000 0.763 118 G HN 0.412 nan 8.290 nan 0.000 0.554 119 T N 0.755 115.321 114.554 0.019 0.000 2.708 119 T HA -0.119 4.246 4.350 0.024 0.000 0.266 119 T C 2.569 177.283 174.700 0.023 0.000 1.037 119 T CA 1.272 63.383 62.100 0.019 0.000 1.146 119 T CB -0.319 68.559 68.868 0.018 0.000 0.865 119 T HN 0.060 nan 8.240 nan 0.000 0.435 120 V N 1.476 121.403 119.914 0.021 0.000 2.287 120 V HA -0.225 3.910 4.120 0.024 0.000 0.248 120 V C 2.466 178.574 176.094 0.024 0.000 1.053 120 V CA 1.873 64.185 62.300 0.021 0.000 1.027 120 V CB -0.623 31.211 31.823 0.018 0.000 0.646 120 V HN 0.555 nan 8.190 nan 0.000 0.447 121 E N -0.308 119.907 120.200 0.025 0.000 2.077 121 E HA -0.273 4.091 4.350 0.024 0.000 0.193 121 E C 2.268 178.889 176.600 0.035 0.000 0.989 121 E CA 1.483 57.900 56.400 0.029 0.000 0.800 121 E CB -0.124 29.591 29.700 0.026 0.000 0.746 121 E HN 0.722 nan 8.360 nan 0.000 0.452 122 E N 0.565 120.786 120.200 0.034 0.000 2.106 122 E HA -0.157 4.207 4.350 0.024 0.000 0.192 122 E C 1.960 178.588 176.600 0.046 0.000 0.984 122 E CA 0.981 57.404 56.400 0.039 0.000 0.806 122 E CB -0.038 29.682 29.700 0.033 0.000 0.750 122 E HN 0.229 nan 8.360 nan 0.000 0.458 123 A N 1.106 123.952 122.820 0.043 0.000 1.902 123 A HA -0.168 4.166 4.320 0.024 0.000 0.217 123 A C 2.170 179.800 177.584 0.076 0.000 1.181 123 A CA 1.513 53.583 52.037 0.055 0.000 0.623 123 A CB -0.458 18.566 19.000 0.040 0.000 0.818 123 A HN 0.183 nan 8.150 nan 0.000 0.443 124 R N -0.990 119.545 120.500 0.059 0.000 2.091 124 R HA -0.134 4.221 4.340 0.024 0.000 0.238 124 R C 2.545 178.914 176.300 0.114 0.000 1.136 124 R CA 1.662 57.809 56.100 0.077 0.000 0.959 124 R CB -0.314 30.015 30.300 0.049 0.000 0.856 124 R HN 0.594 nan 8.270 nan 0.000 0.437 125 R N 0.997 121.544 120.500 0.078 0.000 2.073 125 R HA -0.098 4.256 4.340 0.024 0.000 0.234 125 R C 2.170 178.508 176.300 0.063 0.000 1.134 125 R CA 1.306 57.445 56.100 0.064 0.000 0.952 125 R CB -0.212 30.116 30.300 0.046 0.000 0.850 125 R HN 0.183 nan 8.270 nan 0.000 0.433 126 L N -0.595 120.669 121.223 0.070 0.000 2.093 126 L HA -0.169 4.186 4.340 0.024 0.000 0.208 126 L C 2.568 179.483 176.870 0.075 0.000 1.085 126 L CA 1.575 56.448 54.840 0.056 0.000 0.755 126 L CB -0.664 41.427 42.059 0.052 0.000 0.904 126 L HN 0.390 nan 8.230 nan 0.000 0.435 127 H N 0.321 119.405 119.070 0.023 0.000 2.319 127 H HA -0.186 4.384 4.556 0.024 0.000 0.299 127 H C 2.132 177.472 175.328 0.020 0.000 1.092 127 H CA 1.815 57.880 56.048 0.028 0.000 1.302 127 H CB 0.094 29.879 29.762 0.039 0.000 1.373 127 H HN 0.279 nan 8.280 nan 0.000 0.497 128 A N 0.721 123.552 122.820 0.019 0.000 1.930 128 A HA -0.006 4.329 4.320 0.024 0.000 0.217 128 A C 2.608 180.153 177.584 -0.064 0.000 1.175 128 A CA 1.533 53.544 52.037 -0.043 0.000 0.627 128 A CB -1.262 17.763 19.000 0.042 0.000 0.815 128 A HN 0.641 nan 8.150 nan 0.000 0.443 129 A N 0.002 122.802 122.820 -0.033 0.000 1.898 129 A HA -0.055 4.279 4.320 0.024 0.000 0.216 129 A C 2.098 179.647 177.584 -0.057 0.000 1.181 129 A CA 1.508 53.523 52.037 -0.036 0.000 0.620 129 A CB -0.581 18.404 19.000 -0.024 0.000 0.819 129 A HN 0.489 nan 8.150 nan 0.000 0.442 130 I N -1.213 119.315 120.570 -0.069 0.000 2.252 130 I HA -0.092 4.093 4.170 0.024 0.000 0.245 130 I C 1.708 177.762 176.117 -0.105 0.000 1.102 130 I CA 0.912 62.167 61.300 -0.075 0.000 1.385 130 I CB -0.269 37.695 38.000 -0.060 0.000 1.064 130 I HN 0.468 nan 8.210 nan 0.000 0.414 131 A N 1.045 123.766 122.820 -0.164 0.000 2.930 131 A HA -0.169 4.165 4.320 0.024 0.000 0.273 131 A C 0.093 177.589 177.584 -0.146 0.000 1.435 131 A CA 0.611 52.550 52.037 -0.162 0.000 0.780 131 A CB -1.728 17.213 19.000 -0.099 0.000 1.034 131 A HN 0.404 nan 8.150 nan 0.000 0.562 132 R N -0.820 119.578 120.500 -0.170 0.000 2.621 132 R HA 0.368 4.723 4.340 0.024 0.000 0.284 132 R C 1.149 177.370 176.300 -0.132 0.000 0.998 132 R CA -0.245 55.770 56.100 -0.141 0.000 0.895 132 R CB 1.285 31.503 30.300 -0.136 0.000 1.195 132 R HN 0.601 nan 8.270 nan 0.000 0.450 133 K N 0.559 120.887 120.400 -0.120 0.000 2.283 133 K HA -0.094 4.241 4.320 0.024 0.000 0.202 133 K C 0.588 177.089 176.600 -0.165 0.000 1.048 133 K CA 1.339 57.593 56.287 -0.054 0.000 0.948 133 K CB 0.150 32.641 32.500 -0.015 0.000 0.742 133 K HN 0.401 nan 8.250 nan 0.000 0.458 134 N N 1.031 119.454 118.700 -0.462 0.000 2.320 134 N HA 0.151 4.906 4.740 0.024 0.000 0.237 134 N C -0.256 175.131 175.510 -0.204 0.000 1.129 134 N CA -0.183 52.383 53.050 -0.807 0.000 0.854 134 N CB 0.537 38.179 38.487 -1.408 0.000 1.083 134 N HN 0.271 nan 8.380 nan 0.000 0.504 138 K N 5.075 125.515 120.400 0.068 0.000 2.211 138 K HA 0.781 5.115 4.320 0.024 0.000 0.275 138 K C -1.521 175.112 176.600 0.055 0.000 1.024 138 K CA -0.349 55.979 56.287 0.067 0.000 0.887 138 K CB 1.509 34.056 32.500 0.078 0.000 1.084 138 K HN 0.422 nan 8.250 nan 0.000 0.463 139 V N 6.569 126.517 119.914 0.056 0.000 2.525 139 V HA 0.322 4.456 4.120 0.024 0.000 0.299 139 V C -2.406 173.716 176.094 0.047 0.000 1.034 139 V CA -2.223 60.104 62.300 0.045 0.000 0.863 139 V CB 1.700 33.546 31.823 0.038 0.000 0.999 139 V HN 0.844 nan 8.190 nan 0.000 0.423 140 P HA 0.122 nan 4.420 nan 0.000 0.268 140 P C 0.039 177.341 177.300 0.002 0.000 1.204 140 P CA -0.002 63.114 63.100 0.028 0.000 0.768 140 P CB 0.687 32.406 31.700 0.032 0.000 0.842 141 A N 2.518 125.325 122.820 -0.022 0.000 2.916 141 A HA 0.182 4.517 4.320 0.024 0.000 0.254 141 A C 0.912 178.477 177.584 -0.032 0.000 1.544 141 A CA -0.004 52.015 52.037 -0.030 0.000 1.224 141 A CB -1.486 17.480 19.000 -0.056 0.000 1.012 141 A HN 0.583 nan 8.150 nan 0.000 0.636 142 T N -3.069 111.472 114.554 -0.022 0.000 2.726 142 T HA 0.127 4.491 4.350 0.024 0.000 0.294 142 T C 0.610 175.300 174.700 -0.015 0.000 1.013 142 T CA 0.213 62.300 62.100 -0.021 0.000 0.996 142 T CB 0.466 69.324 68.868 -0.017 0.000 1.016 142 T HN 0.278 nan 8.240 nan 0.000 0.529 143 D N 0.754 121.145 120.400 -0.014 0.000 2.123 143 D HA -0.059 4.595 4.640 0.024 0.000 0.196 143 D C 2.359 178.658 176.300 -0.002 0.000 0.992 143 D CA 1.752 55.747 54.000 -0.009 0.000 0.833 143 D CB -0.899 39.896 40.800 -0.009 0.000 0.954 143 D HN 0.735 nan 8.370 nan 0.000 0.455 144 A N 0.549 123.368 122.820 -0.001 0.000 1.972 144 A HA -0.008 4.326 4.320 0.024 0.000 0.219 144 A C 2.338 179.927 177.584 0.009 0.000 1.169 144 A CA 2.003 54.043 52.037 0.005 0.000 0.635 144 A CB -0.923 18.079 19.000 0.004 0.000 0.810 144 A HN 0.313 nan 8.150 nan 0.000 0.446 145 G N -0.119 108.686 108.800 0.009 0.000 2.394 145 G HA2 -0.107 3.868 3.960 0.024 0.000 0.214 145 G HA3 -0.107 3.868 3.960 0.024 0.000 0.214 145 G C 1.505 176.417 174.900 0.019 0.000 1.176 145 G CA 1.018 46.126 45.100 0.013 0.000 0.786 145 G HN 0.461 nan 8.290 nan 0.000 0.533 146 I N 0.939 121.518 120.570 0.013 0.000 2.353 146 I HA -0.075 4.110 4.170 0.024 0.000 0.248 146 I C 2.078 178.212 176.117 0.030 0.000 1.119 146 I CA 0.832 62.145 61.300 0.022 0.000 1.417 146 I CB -0.096 37.908 38.000 0.007 0.000 1.078 146 I HN 0.036 nan 8.210 nan 0.000 0.421 147 D N 1.272 121.685 120.400 0.022 0.000 2.144 147 D HA -0.134 4.520 4.640 0.024 0.000 0.199 147 D C 2.284 178.601 176.300 0.027 0.000 0.984 147 D CA 1.499 55.513 54.000 0.024 0.000 0.834 147 D CB -0.124 40.687 40.800 0.017 0.000 0.955 147 D HN 0.324 nan 8.370 nan 0.000 0.465 148 A N 0.981 123.816 122.820 0.026 0.000 1.902 148 A HA -0.154 4.181 4.320 0.024 0.000 0.217 148 A C 2.182 179.788 177.584 0.037 0.000 1.181 148 A CA 1.012 53.065 52.037 0.027 0.000 0.623 148 A CB -0.748 18.267 19.000 0.025 0.000 0.818 148 A HN 0.242 nan 8.150 nan 0.000 0.443 149 L N 0.230 121.482 121.223 0.048 0.000 2.013 149 L HA -0.227 4.127 4.340 0.024 0.000 0.212 149 L C 2.315 179.234 176.870 0.082 0.000 1.073 149 L CA 2.858 57.742 54.840 0.074 0.000 0.753 149 L CB -0.649 41.465 42.059 0.092 0.000 0.890 149 L HN 0.626 nan 8.230 nan 0.000 0.432 150 E N -1.456 118.785 120.200 0.069 0.000 2.077 150 E HA -0.230 4.135 4.350 0.024 0.000 0.193 150 E C 1.891 178.511 176.600 0.033 0.000 0.989 150 E CA 1.849 58.282 56.400 0.056 0.000 0.800 150 E CB -0.123 29.605 29.700 0.046 0.000 0.746 150 E HN 0.603 nan 8.360 nan 0.000 0.452 151 T N 1.315 115.885 114.554 0.027 0.000 2.708 151 T HA -0.116 4.249 4.350 0.024 0.000 0.266 151 T C 1.894 176.601 174.700 0.011 0.000 1.037 151 T CA 1.175 63.285 62.100 0.016 0.000 1.146 151 T CB -0.178 68.700 68.868 0.015 0.000 0.865 151 T HN 0.149 nan 8.240 nan 0.000 0.435 152 L N 0.655 121.889 121.223 0.018 0.000 2.083 152 L HA -0.069 4.286 4.340 0.024 0.000 0.209 152 L C 2.652 179.525 176.870 0.006 0.000 1.083 152 L CA 0.765 55.607 54.840 0.003 0.000 0.752 152 L CB -0.626 41.440 42.059 0.012 0.000 0.899 152 L HN 0.138 nan 8.230 nan 0.000 0.433 153 V N -0.179 119.757 119.914 0.037 0.000 2.343 153 V HA -0.278 3.856 4.120 0.024 0.000 0.247 153 V C 2.697 178.788 176.094 -0.005 0.000 1.051 153 V CA 2.048 64.370 62.300 0.037 0.000 1.036 153 V CB -0.533 31.322 31.823 0.052 0.000 0.654 153 V HN 0.659 nan 8.190 nan 0.000 0.451 154 S N -0.244 115.450 115.700 -0.010 0.000 2.447 154 S HA -0.206 4.279 4.470 0.024 0.000 0.233 154 S C 1.465 176.059 174.600 -0.010 0.000 1.006 154 S CA 1.484 59.675 58.200 -0.016 0.000 0.957 154 S CB -0.452 62.741 63.200 -0.011 0.000 0.773 154 S HN 0.604 nan 8.310 nan 0.000 0.507 155 D N 1.407 121.800 120.400 -0.012 0.000 2.347 155 D HA 0.201 4.855 4.640 0.024 0.000 0.215 155 D C 1.513 177.798 176.300 -0.025 0.000 0.976 155 D CA 0.964 54.953 54.000 -0.019 0.000 0.884 155 D CB -0.288 40.491 40.800 -0.035 0.000 0.915 155 D HN 0.655 nan 8.370 nan 0.000 0.526 156 G N 0.836 109.628 108.800 -0.014 0.000 2.132 156 G HA2 -0.273 3.702 3.960 0.024 0.000 0.234 156 G HA3 -0.273 3.702 3.960 0.024 0.000 0.234 156 G C 0.225 175.115 174.900 -0.017 0.000 0.989 156 G CA -0.219 44.888 45.100 0.010 0.000 0.676 156 G HN 0.339 nan 8.290 nan 0.000 0.522 157 I N 1.595 122.114 120.570 -0.085 0.000 2.353 157 I HA 0.368 4.552 4.170 0.024 0.000 0.293 157 I C 0.698 176.817 176.117 0.003 0.000 0.992 157 I CA -0.543 60.656 61.300 -0.168 0.000 1.268 157 I CB 1.663 39.472 38.000 -0.317 0.000 1.387 157 I HN 0.067 nan 8.210 nan 0.000 0.478 158 S N 4.743 120.485 115.700 0.070 0.000 2.545 158 S HA 0.481 4.965 4.470 0.024 0.000 0.275 158 S C -0.246 174.377 174.600 0.039 0.000 1.299 158 S CA -0.552 57.690 58.200 0.070 0.000 1.048 158 S CB 1.253 64.504 63.200 0.085 0.000 0.938 158 S HN 0.328 nan 8.310 nan 0.000 0.496 159 V N 3.434 123.356 119.914 0.014 0.000 2.789 159 V HA 0.443 4.577 4.120 0.024 0.000 0.311 159 V C -0.432 175.664 176.094 0.003 0.000 1.073 159 V CA -1.006 61.311 62.300 0.028 0.000 0.921 159 V CB 2.189 34.045 31.823 0.055 0.000 1.009 159 V HN 0.810 nan 8.190 nan 0.000 0.426 160 N N 3.517 122.235 118.700 0.030 0.000 2.546 160 N HA 0.326 5.080 4.740 0.024 0.000 0.238 160 N C -1.167 174.373 175.510 0.050 0.000 0.984 160 N CA -0.379 52.697 53.050 0.043 0.000 0.935 160 N CB 1.319 39.859 38.487 0.087 0.000 1.122 160 N HN 0.616 nan 8.380 nan 0.000 0.510 161 L N 2.927 124.170 121.223 0.034 0.000 2.278 161 L HA 0.377 4.732 4.340 0.024 0.000 0.287 161 L C 0.582 177.475 176.870 0.038 0.000 1.072 161 L CA 0.320 55.180 54.840 0.032 0.000 0.819 161 L CB 0.929 43.000 42.059 0.021 0.000 1.176 161 L HN 0.461 nan 8.230 nan 0.000 0.435 162 T N 4.050 118.634 114.554 0.051 0.000 2.905 162 T HA 0.511 4.875 4.350 0.024 0.000 0.283 162 T C 0.365 175.018 174.700 -0.078 0.000 1.031 162 T CA -0.496 61.653 62.100 0.081 0.000 1.002 162 T CB 0.560 69.555 68.868 0.212 0.000 1.200 162 T HN 0.565 nan 8.240 nan 0.000 0.560 163 L N 0.619 121.656 121.223 -0.309 0.000 3.634 163 L HA -0.143 4.212 4.340 0.024 0.000 0.423 163 L C -0.508 176.008 176.870 -0.590 0.000 1.253 163 L CA -0.025 54.354 54.840 -0.768 0.000 0.885 163 L CB -1.543 40.299 42.059 -0.363 0.000 1.789 163 L HN 0.471 nan 8.230 nan 0.000 0.904 164 L N -0.277 120.567 121.223 -0.632 0.000 2.276 164 L HA 0.287 4.641 4.340 0.024 0.000 0.286 164 L C 0.715 176.871 176.870 -1.190 0.000 1.061 164 L CA 0.031 54.519 54.840 -0.586 0.000 0.807 164 L CB 0.660 42.523 42.059 -0.327 0.000 1.177 164 L HN 0.074 nan 8.230 nan 0.000 0.429 165 F N -0.031 119.522 119.950 -0.662 0.000 2.798 165 F HA 0.182 4.723 4.527 0.023 0.000 0.328 165 F C 0.776 176.310 175.800 -0.444 0.000 1.098 165 F CA -0.283 57.294 58.000 -0.704 0.000 1.172 165 F CB 0.752 39.535 39.000 -0.362 0.000 1.072 165 F HN 0.370 nan 8.300 nan 0.000 0.555 166 S N 0.106 115.728 115.700 -0.129 0.000 2.561 166 S HA 0.451 4.936 4.470 0.024 0.000 0.303 166 S C 0.874 175.619 174.600 0.242 0.000 1.110 166 S CA -0.568 57.691 58.200 0.098 0.000 1.034 166 S CB 1.334 64.555 63.200 0.034 0.000 1.010 166 S HN 0.245 nan 8.310 nan 0.000 0.482 167 R N 2.760 123.432 120.500 0.287 0.000 2.092 167 R HA -0.017 4.338 4.340 0.024 0.000 0.231 167 R C 2.379 178.724 176.300 0.075 0.000 1.119 167 R CA 1.578 57.805 56.100 0.212 0.000 0.970 167 R CB -0.449 29.946 30.300 0.158 0.000 0.864 167 R HN 0.749 nan 8.270 nan 0.000 0.440 168 A N 0.664 123.515 122.820 0.052 0.000 1.898 168 A HA -0.228 4.107 4.320 0.024 0.000 0.216 168 A C 2.087 179.649 177.584 -0.037 0.000 1.181 168 A CA 1.350 53.390 52.037 0.004 0.000 0.620 168 A CB -0.365 18.642 19.000 0.011 0.000 0.819 168 A HN 0.203 nan 8.150 nan 0.000 0.442 169 Q N -0.544 119.239 119.800 -0.029 0.000 2.167 169 Q HA -0.080 4.275 4.340 0.024 0.000 0.202 169 Q C 1.986 177.912 176.000 -0.124 0.000 0.970 169 Q CA 2.158 57.925 55.803 -0.061 0.000 0.855 169 Q CB -0.630 28.081 28.738 -0.045 0.000 0.911 169 Q HN 0.591 nan 8.270 nan 0.000 0.438 170 T N 0.542 115.019 114.554 -0.129 0.000 2.746 170 T HA -0.117 4.248 4.350 0.024 0.000 0.267 170 T C 1.618 175.893 174.700 -0.709 0.000 1.039 170 T CA 1.306 63.214 62.100 -0.321 0.000 1.142 170 T CB -0.239 68.553 68.868 -0.126 0.000 0.866 170 T HN 0.229 nan 8.240 nan 0.000 0.444 171 L N 0.353 121.291 121.223 -0.476 0.000 2.083 171 L HA -0.096 4.258 4.340 0.024 0.000 0.209 171 L C 2.615 179.288 176.870 -0.328 0.000 1.083 171 L CA 1.346 55.914 54.840 -0.452 0.000 0.752 171 L CB -0.394 41.564 42.059 -0.168 0.000 0.899 171 L HN 0.218 nan 8.230 nan 0.000 0.433 172 K N -0.124 120.155 120.400 -0.202 0.000 2.097 172 K HA -0.145 4.189 4.320 0.024 0.000 0.206 172 K C 2.231 178.770 176.600 -0.101 0.000 1.049 172 K CA 1.306 57.527 56.287 -0.111 0.000 0.933 172 K CB -0.269 32.191 32.500 -0.066 0.000 0.717 172 K HN 0.293 nan 8.250 nan 0.000 0.442 173 A N 0.761 123.486 122.820 -0.159 0.000 1.902 173 A HA -0.175 4.160 4.320 0.024 0.000 0.217 173 A C 1.793 179.404 177.584 0.045 0.000 1.181 173 A CA 1.308 53.303 52.037 -0.069 0.000 0.623 173 A CB -0.687 18.250 19.000 -0.106 0.000 0.818 173 A HN 0.231 nan 8.150 nan 0.000 0.443 174 Y N -0.119 120.099 120.300 -0.136 0.000 2.181 174 Y HA -0.073 4.491 4.550 0.024 0.000 0.288 174 Y C 2.930 178.759 175.900 -0.118 0.000 1.146 174 Y CA 0.242 58.199 58.100 -0.239 0.000 1.164 174 Y CB -1.279 36.618 38.460 -0.937 0.000 0.982 174 Y HN 0.329 nan 8.280 nan 0.000 0.515 175 A N 0.012 122.830 122.820 -0.003 0.000 1.930 175 A HA -0.040 4.295 4.320 0.024 0.000 0.217 175 A C 2.518 180.200 177.584 0.162 0.000 1.175 175 A CA 1.728 53.850 52.037 0.140 0.000 0.627 175 A CB -1.087 17.967 19.000 0.090 0.000 0.815 175 A HN 0.368 nan 8.150 nan 0.000 0.443 176 A N -1.334 121.564 122.820 0.131 0.000 1.898 176 A HA -0.095 4.239 4.320 0.024 0.000 0.216 176 A C 2.120 179.814 177.584 0.183 0.000 1.181 176 A CA 1.619 53.733 52.037 0.127 0.000 0.620 176 A CB -0.868 18.192 19.000 0.099 0.000 0.819 176 A HN 0.731 nan 8.150 nan 0.000 0.442 177 Y N 0.822 121.203 120.300 0.134 0.000 2.114 177 Y HA -0.195 4.369 4.550 0.024 0.000 0.282 177 Y C 2.626 178.656 175.900 0.216 0.000 1.165 177 Y CA 1.619 59.825 58.100 0.177 0.000 1.148 177 Y CB -0.583 38.016 38.460 0.231 0.000 0.972 177 Y HN 0.303 nan 8.280 nan 0.000 0.504 178 A N 0.563 123.565 122.820 0.303 0.000 1.933 178 A HA -0.186 4.149 4.320 0.024 0.000 0.218 178 A C 2.310 179.932 177.584 0.063 0.000 1.175 178 A CA 1.753 53.932 52.037 0.237 0.000 0.628 178 A CB -0.642 18.627 19.000 0.448 0.000 0.814 178 A HN 0.561 nan 8.150 nan 0.000 0.444 179 R N -0.954 119.590 120.500 0.074 0.000 2.096 179 R HA -0.112 4.243 4.340 0.024 0.000 0.235 179 R C 2.383 178.672 176.300 -0.018 0.000 1.127 179 R CA 1.158 57.274 56.100 0.027 0.000 0.968 179 R CB -0.599 29.726 30.300 0.040 0.000 0.861 179 R HN 0.541 nan 8.270 nan 0.000 0.440 180 G N 1.301 110.077 108.800 -0.041 0.000 2.402 180 G HA2 -0.190 3.785 3.960 0.024 0.000 0.216 180 G HA3 -0.190 3.785 3.960 0.024 0.000 0.216 180 G C 1.378 176.207 174.900 -0.118 0.000 1.162 180 G CA 0.316 45.375 45.100 -0.068 0.000 0.777 180 G HN 0.060 nan 8.290 nan 0.000 0.539 181 I N 1.864 122.305 120.570 -0.214 0.000 2.179 181 I HA -0.110 4.074 4.170 0.024 0.000 0.242 181 I C 3.249 179.293 176.117 -0.121 0.000 1.088 181 I CA 1.220 62.395 61.300 -0.209 0.000 1.357 181 I CB -1.278 36.536 38.000 -0.310 0.000 1.051 181 I HN 0.260 nan 8.210 nan 0.000 0.409 182 A N 0.770 123.532 122.820 -0.097 0.000 1.902 182 A HA -0.224 4.110 4.320 0.024 0.000 0.217 182 A C 2.365 179.916 177.584 -0.055 0.000 1.181 182 A CA 1.575 53.569 52.037 -0.073 0.000 0.623 182 A CB -0.500 18.469 19.000 -0.051 0.000 0.818 182 A HN 0.346 nan 8.150 nan 0.000 0.443 183 K N -0.611 119.762 120.400 -0.046 0.000 2.032 183 K HA -0.144 4.190 4.320 0.024 0.000 0.209 183 K C 2.344 178.924 176.600 -0.033 0.000 1.048 183 K CA 1.640 57.908 56.287 -0.032 0.000 0.927 183 K CB -0.197 32.288 32.500 -0.024 0.000 0.712 183 K HN 0.406 nan 8.250 nan 0.000 0.441 184 R N 0.635 121.110 120.500 -0.042 0.000 2.075 184 R HA -0.067 4.288 4.340 0.024 0.000 0.232 184 R C 2.384 178.663 176.300 -0.035 0.000 1.126 184 R CA 1.134 57.214 56.100 -0.033 0.000 0.963 184 R CB -0.396 29.883 30.300 -0.035 0.000 0.858 184 R HN 0.155 nan 8.270 nan 0.000 0.435 185 L N 0.157 121.351 121.223 -0.049 0.000 2.046 185 L HA -0.161 4.194 4.340 0.024 0.000 0.208 185 L C 2.616 179.463 176.870 -0.039 0.000 1.077 185 L CA 1.278 56.089 54.840 -0.049 0.000 0.747 185 L CB -0.542 41.475 42.059 -0.069 0.000 0.896 185 L HN 0.248 nan 8.230 nan 0.000 0.432 186 A N -0.253 122.545 122.820 -0.037 0.000 2.067 186 A HA -0.002 4.333 4.320 0.024 0.000 0.219 186 A C 2.273 179.844 177.584 -0.021 0.000 1.158 186 A CA 1.393 53.413 52.037 -0.029 0.000 0.661 186 A CB -0.457 18.527 19.000 -0.027 0.000 0.801 186 A HN 0.386 nan 8.150 nan 0.000 0.452 187 A N -1.695 121.114 122.820 -0.019 0.000 2.251 187 A HA 0.433 4.767 4.320 0.024 0.000 0.209 187 A C 1.687 179.265 177.584 -0.011 0.000 1.187 187 A CA 1.032 53.061 52.037 -0.013 0.000 0.823 187 A CB -0.882 18.112 19.000 -0.010 0.000 0.846 187 A HN 1.784 nan 8.150 nan 0.000 0.486 188 G N -0.730 108.061 108.800 -0.015 0.000 2.153 188 G HA2 -0.269 3.705 3.960 0.024 0.000 0.252 188 G HA3 -0.269 3.705 3.960 0.024 0.000 0.252 188 G C 0.026 174.922 174.900 -0.007 0.000 0.994 188 G CA 0.507 45.599 45.100 -0.012 0.000 0.698 188 G HN 0.659 nan 8.290 nan 0.000 0.521 189 Q N -0.038 119.758 119.800 -0.007 0.000 2.221 189 Q HA 0.595 4.949 4.340 0.024 0.000 0.242 189 Q C 0.562 176.562 176.000 0.000 0.000 0.940 189 Q CA -0.076 55.728 55.803 0.002 0.000 0.896 189 Q CB 1.460 30.200 28.738 0.004 0.000 1.226 189 Q HN 0.267 nan 8.270 nan 0.000 0.463 190 S N 0.061 115.770 115.700 0.015 0.000 2.564 190 S HA 0.164 4.648 4.470 0.024 0.000 0.278 190 S C 0.508 175.116 174.600 0.014 0.000 1.333 190 S CA -0.392 57.817 58.200 0.014 0.000 1.048 190 S CB 0.527 63.754 63.200 0.044 0.000 0.900 190 S HN 0.544 nan 8.310 nan 0.000 0.505 191 V N 2.052 121.962 119.914 -0.007 0.000 3.451 191 V HA 0.490 4.625 4.120 0.024 0.000 0.288 191 V C 1.692 177.787 176.094 0.002 0.000 1.502 191 V CA 0.520 62.823 62.300 0.005 0.000 1.026 191 V CB -0.567 31.244 31.823 -0.019 0.000 0.840 191 V HN 0.822 nan 8.190 nan 0.000 0.437 192 A N -0.024 122.746 122.820 -0.083 0.000 2.067 192 A HA -0.080 4.255 4.320 0.024 0.000 0.219 192 A C 1.860 179.309 177.584 -0.224 0.000 1.158 192 A CA 1.735 53.663 52.037 -0.182 0.000 0.661 192 A CB -0.801 18.009 19.000 -0.317 0.000 0.801 192 A HN 0.737 nan 8.150 nan 0.000 0.452 193 H N -1.099 118.040 119.070 0.114 0.000 2.586 193 H HA 0.304 4.874 4.556 0.024 0.000 0.273 193 H C -0.033 175.422 175.328 0.211 0.000 0.997 193 H CA -0.290 55.854 56.048 0.160 0.000 1.177 193 H CB 0.072 29.928 29.762 0.156 0.000 1.471 193 H HN 0.385 nan 8.280 nan 0.000 0.538 194 I N 2.727 123.446 120.570 0.248 0.000 2.452 194 I HA 0.018 4.202 4.170 0.024 0.000 0.287 194 I C 0.108 176.371 176.117 0.243 0.000 1.079 194 I CA 0.190 61.633 61.300 0.237 0.000 1.387 194 I CB 0.572 38.686 38.000 0.191 0.000 1.404 194 I HN -0.119 nan 8.210 nan 0.000 0.522 195 Q N 5.952 125.855 119.800 0.171 0.000 2.356 195 Q HA 0.626 4.980 4.340 0.024 0.000 0.270 195 Q C -1.105 174.847 176.000 -0.080 0.000 1.058 195 Q CA -0.691 55.127 55.803 0.026 0.000 0.802 195 Q CB 3.267 31.946 28.738 -0.097 0.000 1.303 195 Q HN 0.387 nan 8.270 nan 0.000 0.444 196 V N 2.077 121.912 119.914 -0.132 0.000 2.709 196 V HA 0.579 4.714 4.120 0.024 0.000 0.308 196 V C -0.251 175.720 176.094 -0.204 0.000 1.062 196 V CA -0.864 61.340 62.300 -0.161 0.000 0.901 196 V CB 2.210 33.925 31.823 -0.179 0.000 1.003 196 V HN 0.598 nan 8.190 nan 0.000 0.425 197 V N 1.493 121.321 119.914 -0.144 0.000 2.815 197 V HA 1.010 5.145 4.120 0.024 0.000 0.314 197 V C 0.061 176.103 176.094 -0.087 0.000 1.064 197 V CA -0.859 61.347 62.300 -0.156 0.000 0.952 197 V CB 1.841 33.558 31.823 -0.177 0.000 1.020 197 V HN 1.118 nan 8.190 nan 0.000 0.439 198 A N 2.412 125.178 122.820 -0.090 0.000 2.316 198 A HA 0.692 5.026 4.320 0.024 0.000 0.324 198 A C 0.251 177.808 177.584 -0.045 0.000 1.375 198 A CA -0.353 51.673 52.037 -0.018 0.000 0.882 198 A CB 0.304 19.351 19.000 0.079 0.000 1.152 198 A HN 0.930 nan 8.150 nan 0.000 0.512 199 S N 2.194 117.896 115.700 0.003 0.000 2.416 199 S HA 0.323 4.807 4.470 0.024 0.000 0.302 199 S C -0.706 173.981 174.600 0.145 0.000 1.120 199 S CA 0.064 58.289 58.200 0.041 0.000 1.067 199 S CB -0.460 62.809 63.200 0.114 0.000 1.057 199 S HN 0.531 nan 8.310 nan 0.000 0.518 200 F N 4.706 124.663 119.950 0.011 0.000 2.385 200 F HA 0.529 5.071 4.527 0.025 0.000 0.360 200 F C -0.672 175.215 175.800 0.146 0.000 1.122 200 F CA -1.477 56.576 58.000 0.088 0.000 1.090 200 F CB 0.252 39.351 39.000 0.165 0.000 1.150 200 F HN 0.338 nan 8.300 nan 0.000 0.472 201 F N 6.392 126.072 119.950 -0.450 0.000 2.399 201 F HA 0.249 4.790 4.527 0.022 0.000 0.342 201 F C 0.850 176.598 175.800 -0.086 0.000 1.106 201 F CA -0.426 57.379 58.000 -0.325 0.000 1.196 201 F CB 0.695 39.247 39.000 -0.746 0.000 1.163 201 F HN 0.319 nan 8.300 nan 0.000 0.547 202 I N 0.613 121.176 120.570 -0.012 0.000 3.578 202 I HA -0.074 4.110 4.170 0.024 0.000 0.238 202 I C 2.236 178.191 176.117 -0.271 0.000 1.080 202 I CA 1.129 62.306 61.300 -0.205 0.000 1.538 202 I CB -1.374 36.332 38.000 -0.490 0.000 1.477 202 I HN 0.557 nan 8.210 nan 0.000 0.464 203 S N 1.865 117.358 115.700 -0.344 0.000 2.399 203 S HA -0.135 4.349 4.470 0.024 0.000 0.231 203 S C 2.014 176.656 174.600 0.070 0.000 1.022 203 S CA 0.886 58.994 58.200 -0.154 0.000 0.983 203 S CB -0.520 62.732 63.200 0.087 0.000 0.803 203 S HN 0.334 nan 8.310 nan 0.000 0.480 204 R N 0.561 121.148 120.500 0.145 0.000 2.152 204 R HA 0.014 4.369 4.340 0.024 0.000 0.232 204 R C 2.207 178.582 176.300 0.124 0.000 1.117 204 R CA 1.285 57.492 56.100 0.177 0.000 0.981 204 R CB -0.763 29.725 30.300 0.314 0.000 0.870 204 R HN 0.384 nan 8.270 nan 0.000 0.451 205 V N 1.587 121.587 119.914 0.144 0.000 2.295 205 V HA -0.234 3.901 4.120 0.024 0.000 0.246 205 V C 1.633 177.778 176.094 0.085 0.000 1.049 205 V CA 1.940 64.302 62.300 0.103 0.000 1.024 205 V CB -0.386 31.516 31.823 0.131 0.000 0.648 205 V HN 0.238 nan 8.190 nan 0.000 0.447 206 D N 0.022 120.487 120.400 0.109 0.000 2.117 206 D HA -0.115 4.539 4.640 0.024 0.000 0.197 206 D C 2.439 178.830 176.300 0.150 0.000 0.987 206 D CA 1.607 55.700 54.000 0.154 0.000 0.829 206 D CB -0.290 40.661 40.800 0.252 0.000 0.961 206 D HN 0.357 nan 8.370 nan 0.000 0.460 207 S N 0.490 116.273 115.700 0.139 0.000 2.383 207 S HA -0.151 4.334 4.470 0.024 0.000 0.229 207 S C 2.072 176.708 174.600 0.060 0.000 1.030 207 S CA 1.144 59.405 58.200 0.102 0.000 1.002 207 S CB -0.151 63.104 63.200 0.092 0.000 0.829 207 S HN 0.378 nan 8.310 nan 0.000 0.467 208 A N 0.753 123.598 122.820 0.041 0.000 1.929 208 A HA 0.121 4.456 4.320 0.024 0.000 0.216 208 A C 1.995 179.589 177.584 0.017 0.000 1.176 208 A CA 0.983 53.024 52.037 0.007 0.000 0.628 208 A CB -0.348 18.636 19.000 -0.027 0.000 0.816 208 A HN 0.469 nan 8.150 nan 0.000 0.444 209 L N -1.462 119.783 121.223 0.037 0.000 2.470 209 L HA 0.048 4.403 4.340 0.024 0.000 0.219 209 L C 1.541 178.441 176.870 0.051 0.000 1.071 209 L CA 0.314 55.176 54.840 0.037 0.000 0.850 209 L CB -0.319 41.764 42.059 0.040 0.000 1.040 209 L HN 0.172 nan 8.230 nan 0.000 0.475 210 D N 1.185 121.632 120.400 0.078 0.000 2.144 210 D HA -0.150 4.504 4.640 0.024 0.000 0.199 210 D C 2.186 178.527 176.300 0.068 0.000 0.984 210 D CA 1.474 55.532 54.000 0.097 0.000 0.834 210 D CB 0.128 41.028 40.800 0.166 0.000 0.955 210 D HN 0.262 nan 8.370 nan 0.000 0.465 211 A N 0.253 123.101 122.820 0.047 0.000 2.070 211 A HA -0.101 4.233 4.320 0.024 0.000 0.220 211 A C 1.972 179.571 177.584 0.026 0.000 1.159 211 A CA 1.950 54.005 52.037 0.031 0.000 0.656 211 A CB -0.420 18.591 19.000 0.019 0.000 0.800 211 A HN 0.341 nan 8.150 nan 0.000 0.453 212 T N -3.002 111.567 114.554 0.026 0.000 3.129 212 T HA 0.557 4.921 4.350 0.024 0.000 0.267 212 T C 0.226 174.939 174.700 0.022 0.000 1.018 212 T CA -0.386 61.726 62.100 0.019 0.000 0.903 212 T CB -0.309 68.566 68.868 0.012 0.000 1.067 212 T HN 0.161 nan 8.240 nan 0.000 0.549 213 L N 2.414 123.656 121.223 0.031 0.000 2.399 213 L HA 0.476 4.831 4.340 0.024 0.000 0.266 213 L C -2.032 174.856 176.870 0.030 0.000 1.114 213 L CA -2.686 52.172 54.840 0.031 0.000 0.804 213 L CB 0.784 42.867 42.059 0.040 0.000 1.146 213 L HN -0.004 nan 8.230 nan 0.000 0.451 214 P HA 0.015 nan 4.420 nan 0.000 0.269 214 P C -0.184 177.133 177.300 0.029 0.000 1.215 214 P CA -0.250 62.864 63.100 0.023 0.000 0.780 214 P CB 0.581 32.291 31.700 0.017 0.000 0.898 215 D N 2.435 122.853 120.400 0.030 0.000 2.157 215 D HA -0.234 4.420 4.640 0.024 0.000 0.191 215 D C 1.759 178.077 176.300 0.029 0.000 1.004 215 D CA 1.668 55.690 54.000 0.036 0.000 0.854 215 D CB -0.180 40.638 40.800 0.030 0.000 0.936 215 D HN 0.600 nan 8.370 nan 0.000 0.446 216 R N 0.832 121.343 120.500 0.018 0.000 2.249 216 R HA -0.068 4.287 4.340 0.024 0.000 0.230 216 R C 2.036 178.338 176.300 0.003 0.000 1.121 216 R CA 0.972 57.077 56.100 0.008 0.000 0.997 216 R CB -0.364 29.939 30.300 0.006 0.000 0.867 216 R HN 0.250 nan 8.270 nan 0.000 0.465 217 L N 0.224 121.453 121.223 0.011 0.000 2.638 217 L HA 0.226 4.581 4.340 0.024 0.000 0.232 217 L C 0.173 177.049 176.870 0.010 0.000 1.099 217 L CA -0.254 54.590 54.840 0.007 0.000 0.883 217 L CB 0.295 42.362 42.059 0.014 0.000 1.136 217 L HN 0.036 nan 8.230 nan 0.000 0.492 218 K N 0.849 121.268 120.400 0.032 0.000 2.451 218 K HA 0.211 4.545 4.320 0.024 0.000 0.280 218 K C 1.102 177.683 176.600 -0.031 0.000 1.020 218 K CA 0.782 57.112 56.287 0.073 0.000 1.008 218 K CB 0.343 32.934 32.500 0.152 0.000 0.917 218 K HN 0.211 nan 8.250 nan 0.000 0.478 219 G N 2.376 111.143 108.800 -0.055 0.000 2.148 219 G HA2 -0.270 3.704 3.960 0.024 0.000 0.254 219 G HA3 -0.270 3.704 3.960 0.024 0.000 0.254 219 G C 0.630 175.387 174.900 -0.238 0.000 0.981 219 G CA 0.246 45.101 45.100 -0.407 0.000 0.670 219 G HN 0.576 nan 8.290 nan 0.000 0.528 220 K N -0.737 119.606 120.400 -0.095 0.000 2.399 220 K HA 0.155 4.490 4.320 0.024 0.000 0.196 220 K C 2.275 178.862 176.600 -0.022 0.000 1.117 220 K CA 1.115 57.364 56.287 -0.063 0.000 0.965 220 K CB -0.440 32.031 32.500 -0.050 0.000 0.983 220 K HN 0.284 nan 8.250 nan 0.000 0.531 221 T N 2.026 116.583 114.554 0.005 0.000 2.737 221 T HA -0.090 4.274 4.350 0.024 0.000 0.265 221 T C 2.055 176.770 174.700 0.026 0.000 1.038 221 T CA 1.602 63.715 62.100 0.022 0.000 1.144 221 T CB -0.201 68.690 68.868 0.039 0.000 0.866 221 T HN 0.268 nan 8.240 nan 0.000 0.434 222 A N 1.199 124.036 122.820 0.028 0.000 1.883 222 A HA -0.046 4.289 4.320 0.024 0.000 0.217 222 A C 2.305 179.851 177.584 -0.064 0.000 1.186 222 A CA 1.334 53.374 52.037 0.006 0.000 0.624 222 A CB -0.844 18.115 19.000 -0.069 0.000 0.822 222 A HN 0.518 nan 8.150 nan 0.000 0.444 223 I N -0.356 120.169 120.570 -0.074 0.000 2.252 223 I HA -0.257 3.927 4.170 0.024 0.000 0.245 223 I C 2.960 178.990 176.117 -0.145 0.000 1.102 223 I CA 0.979 62.189 61.300 -0.149 0.000 1.385 223 I CB -0.307 37.636 38.000 -0.094 0.000 1.064 223 I HN 0.357 nan 8.210 nan 0.000 0.414 224 A N 0.621 123.397 122.820 -0.074 0.000 1.902 224 A HA -0.223 4.111 4.320 0.024 0.000 0.217 224 A C 2.255 179.814 177.584 -0.042 0.000 1.181 224 A CA 1.563 53.570 52.037 -0.050 0.000 0.623 224 A CB -0.808 18.181 19.000 -0.018 0.000 0.818 224 A HN 0.374 nan 8.150 nan 0.000 0.443 225 L N -0.274 120.942 121.223 -0.012 0.000 2.046 225 L HA -0.073 4.281 4.340 0.024 0.000 0.208 225 L C 2.726 179.527 176.870 -0.116 0.000 1.077 225 L CA 2.152 57.009 54.840 0.029 0.000 0.747 225 L CB -0.753 41.405 42.059 0.165 0.000 0.896 225 L HN 0.353 nan 8.230 nan 0.000 0.432 226 A N -0.676 121.997 122.820 -0.245 0.000 1.908 226 A HA -0.244 4.091 4.320 0.024 0.000 0.218 226 A C 2.328 179.739 177.584 -0.288 0.000 1.181 226 A CA 2.007 53.733 52.037 -0.519 0.000 0.627 226 A CB -0.527 17.891 19.000 -0.969 0.000 0.818 226 A HN 0.499 nan 8.150 nan 0.000 0.445 227 K N -0.460 119.816 120.400 -0.207 0.000 2.057 227 K HA -0.072 4.263 4.320 0.024 0.000 0.207 227 K C 2.300 178.935 176.600 0.058 0.000 1.049 227 K CA 1.133 57.386 56.287 -0.057 0.000 0.931 227 K CB -0.313 32.148 32.500 -0.066 0.000 0.714 227 K HN 0.455 nan 8.250 nan 0.000 0.440 228 A N 1.523 124.354 122.820 0.019 0.000 1.930 228 A HA -0.051 4.283 4.320 0.024 0.000 0.217 228 A C 2.375 180.007 177.584 0.081 0.000 1.175 228 A CA 1.610 53.681 52.037 0.055 0.000 0.627 228 A CB -0.538 18.486 19.000 0.041 0.000 0.815 228 A HN 0.315 nan 8.150 nan 0.000 0.443 229 A N -1.457 121.376 122.820 0.021 0.000 1.908 229 A HA -0.155 4.180 4.320 0.024 0.000 0.218 229 A C 2.138 179.859 177.584 0.229 0.000 1.181 229 A CA 1.720 53.778 52.037 0.036 0.000 0.627 229 A CB -0.794 18.018 19.000 -0.313 0.000 0.818 229 A HN 0.693 nan 8.150 nan 0.000 0.445 230 Y N 0.555 120.944 120.300 0.148 0.000 2.242 230 Y HA -0.186 4.378 4.550 0.024 0.000 0.291 230 Y C 2.535 178.604 175.900 0.282 0.000 1.137 230 Y CA 2.017 60.249 58.100 0.220 0.000 1.181 230 Y CB -0.293 38.274 38.460 0.178 0.000 0.989 230 Y HN 0.444 nan 8.280 nan 0.000 0.527 231 Q N -0.214 119.712 119.800 0.210 0.000 2.084 231 Q HA -0.208 4.147 4.340 0.024 0.000 0.202 231 Q C 1.663 177.728 176.000 0.109 0.000 0.978 231 Q CA 1.580 57.454 55.803 0.119 0.000 0.844 231 Q CB -0.196 28.613 28.738 0.118 0.000 0.898 231 Q HN 0.525 nan 8.270 nan 0.000 0.426 232 D N 0.027 120.520 120.400 0.154 0.000 2.123 232 D HA -0.191 4.463 4.640 0.024 0.000 0.196 232 D C 1.359 177.795 176.300 0.226 0.000 0.992 232 D CA 0.916 55.020 54.000 0.174 0.000 0.833 232 D CB -0.490 40.424 40.800 0.190 0.000 0.954 232 D HN 0.375 nan 8.370 nan 0.000 0.455 233 W N 2.025 123.375 121.300 0.084 0.000 2.355 233 W HA -0.167 4.508 4.660 0.025 0.000 0.309 233 W C 2.147 178.659 176.519 -0.013 0.000 1.206 233 W CA 1.648 59.032 57.345 0.065 0.000 1.284 233 W CB -0.100 29.341 29.460 -0.030 0.000 1.145 233 W HN -0.038 nan 8.180 nan 0.000 0.502 234 E N -0.172 120.042 120.200 0.023 0.000 2.085 234 E HA -0.318 4.047 4.350 0.024 0.000 0.194 234 E C 2.090 178.575 176.600 -0.191 0.000 0.994 234 E CA 1.909 58.210 56.400 -0.165 0.000 0.801 234 E CB -0.443 29.231 29.700 -0.043 0.000 0.743 234 E HN 0.520 nan 8.360 nan 0.000 0.453 235 Q N -0.390 119.357 119.800 -0.089 0.000 2.083 235 Q HA -0.172 4.182 4.340 0.024 0.000 0.198 235 Q C 1.914 177.821 176.000 -0.155 0.000 0.969 235 Q CA 1.295 57.048 55.803 -0.083 0.000 0.838 235 Q CB -0.220 28.508 28.738 -0.016 0.000 0.900 235 Q HN 0.333 nan 8.270 nan 0.000 0.436 236 Y N 0.070 120.185 120.300 -0.308 0.000 2.089 236 Y HA -0.252 4.313 4.550 0.025 0.000 0.282 236 Y C 1.568 177.074 175.900 -0.657 0.000 1.139 236 Y CA 1.648 59.451 58.100 -0.496 0.000 1.123 236 Y CB -0.134 37.945 38.460 -0.636 0.000 0.980 236 Y HN 0.021 nan 8.280 nan 0.000 0.493 237 F N -0.908 118.716 119.950 -0.544 0.000 2.558 237 F HA -0.066 4.476 4.527 0.024 0.000 0.298 237 F C 2.192 177.758 175.800 -0.390 0.000 1.119 237 F CA 1.407 58.988 58.000 -0.698 0.000 1.451 237 F CB -0.508 37.768 39.000 -1.207 0.000 1.091 237 F HN -0.056 nan 8.300 nan 0.000 0.563 238 T N -0.705 113.715 114.554 -0.223 0.000 3.081 238 T HA 0.294 4.659 4.350 0.024 0.000 0.250 238 T C 1.092 175.724 174.700 -0.114 0.000 1.100 238 T CA 0.330 62.356 62.100 -0.123 0.000 1.038 238 T CB -0.349 68.446 68.868 -0.121 0.000 0.962 238 T HN 0.129 nan 8.240 nan 0.000 0.516 239 A N 2.382 125.090 122.820 -0.186 0.000 2.466 239 A HA 0.314 4.649 4.320 0.024 0.000 0.238 239 A C -1.028 176.479 177.584 -0.128 0.000 1.074 239 A CA -1.038 50.894 52.037 -0.177 0.000 0.774 239 A CB 0.057 18.895 19.000 -0.270 0.000 1.015 239 A HN 0.084 nan 8.150 nan 0.000 0.498 240 P HA -0.178 nan 4.420 nan 0.000 0.216 240 P C 1.292 178.530 177.300 -0.102 0.000 1.150 240 P CA 1.529 64.576 63.100 -0.087 0.000 0.843 240 P CB 0.180 31.835 31.700 -0.074 0.000 0.787 241 E N -1.693 118.431 120.200 -0.126 0.000 2.038 241 E HA -0.210 4.154 4.350 0.024 0.000 0.195 241 E C 1.813 178.336 176.600 -0.129 0.000 1.000 241 E CA 1.173 57.497 56.400 -0.126 0.000 0.803 241 E CB -0.534 29.080 29.700 -0.144 0.000 0.750 241 E HN 0.208 nan 8.360 nan 0.000 0.448 242 F N 0.721 120.518 119.950 -0.255 0.000 2.206 242 F HA -0.026 4.515 4.527 0.024 0.000 0.298 242 F C 2.137 177.883 175.800 -0.090 0.000 1.090 242 F CA 1.098 58.996 58.000 -0.170 0.000 1.323 242 F CB -0.155 38.702 39.000 -0.239 0.000 1.028 242 F HN -0.036 nan 8.300 nan 0.000 0.492 243 A N 0.286 123.076 122.820 -0.051 0.000 1.978 243 A HA -0.121 4.213 4.320 0.024 0.000 0.220 243 A C 2.372 179.859 177.584 -0.162 0.000 1.170 243 A CA 1.648 53.641 52.037 -0.074 0.000 0.636 243 A CB -1.436 17.539 19.000 -0.041 0.000 0.810 243 A HN 0.441 nan 8.150 nan 0.000 0.448 244 A N -0.299 122.415 122.820 -0.177 0.000 1.972 244 A HA -0.001 4.333 4.320 0.024 0.000 0.219 244 A C 2.123 179.568 177.584 -0.231 0.000 1.169 244 A CA 1.439 53.375 52.037 -0.169 0.000 0.635 244 A CB -0.481 18.439 19.000 -0.134 0.000 0.810 244 A HN 0.496 nan 8.150 nan 0.000 0.446 245 L N -1.306 119.685 121.223 -0.387 0.000 2.095 245 L HA -0.109 4.245 4.340 0.024 0.000 0.204 245 L C 2.582 179.196 176.870 -0.427 0.000 1.080 245 L CA 1.555 56.119 54.840 -0.461 0.000 0.759 245 L CB -0.563 41.068 42.059 -0.713 0.000 0.914 245 L HN 0.503 nan 8.230 nan 0.000 0.439 246 E N 0.682 120.576 120.200 -0.510 0.000 2.110 246 E HA -0.225 4.140 4.350 0.024 0.000 0.193 246 E C 2.231 178.762 176.600 -0.116 0.000 0.988 246 E CA 1.085 57.358 56.400 -0.212 0.000 0.804 246 E CB 0.023 29.709 29.700 -0.024 0.000 0.745 246 E HN 0.440 nan 8.360 nan 0.000 0.458 247 A N 0.579 123.325 122.820 -0.123 0.000 2.024 247 A HA -0.228 4.107 4.320 0.024 0.000 0.220 247 A C 1.862 179.400 177.584 -0.077 0.000 1.164 247 A CA 1.469 53.457 52.037 -0.081 0.000 0.643 247 A CB -0.318 18.635 19.000 -0.079 0.000 0.806 247 A HN 0.325 nan 8.150 nan 0.000 0.451 248 Q N -2.105 117.634 119.800 -0.101 0.000 2.360 248 Q HA 0.312 4.667 4.340 0.024 0.000 0.202 248 Q C 1.007 176.961 176.000 -0.076 0.000 0.915 248 Q CA 0.364 56.116 55.803 -0.085 0.000 0.943 248 Q CB 0.395 29.074 28.738 -0.098 0.000 1.064 248 Q HN 0.845 nan 8.270 nan 0.000 0.511 249 G N 0.276 109.032 108.800 -0.073 0.000 2.192 249 G HA2 -0.208 3.767 3.960 0.024 0.000 0.193 249 G HA3 -0.208 3.767 3.960 0.024 0.000 0.193 249 G C 0.212 175.093 174.900 -0.032 0.000 0.999 249 G CA -0.259 44.810 45.100 -0.053 0.000 0.659 249 G HN 0.455 nan 8.290 nan 0.000 0.503 250 A N 0.014 122.807 122.820 -0.046 0.000 2.462 250 A HA 0.590 4.925 4.320 0.024 0.000 0.243 250 A C 0.421 178.109 177.584 0.173 0.000 1.076 250 A CA 0.577 52.637 52.037 0.039 0.000 0.773 250 A CB 0.073 19.029 19.000 -0.073 0.000 1.010 250 A HN 0.583 nan 8.150 nan 0.000 0.493 251 N N 0.868 119.728 118.700 0.266 0.000 2.518 251 N HA 0.367 5.121 4.740 0.024 0.000 0.283 251 N C -0.207 175.493 175.510 0.316 0.000 1.119 251 N CA -0.520 52.673 53.050 0.237 0.000 0.983 251 N CB 0.860 39.447 38.487 0.167 0.000 1.139 251 N HN 0.644 nan 8.380 nan 0.000 0.465 252 R N 0.670 121.176 120.500 0.011 0.000 2.734 252 R HA 0.130 4.484 4.340 0.024 0.000 0.266 252 R C -0.182 175.726 176.300 -0.655 0.000 1.044 252 R CA -0.439 55.290 56.100 -0.619 0.000 1.128 252 R CB 0.399 30.161 30.300 -0.896 0.000 1.010 252 R HN 0.278 nan 8.270 nan 0.000 0.461 253 V N 2.574 121.855 119.914 -1.055 0.000 2.999 253 V HA -0.077 4.057 4.120 0.024 0.000 0.307 253 V C 0.501 176.342 176.094 -0.421 0.000 1.084 253 V CA 0.527 62.406 62.300 -0.702 0.000 1.155 253 V CB 0.723 32.263 31.823 -0.473 0.000 0.975 253 V HN 0.682 nan 8.190 nan 0.000 0.490 254 Q N 2.564 122.182 119.800 -0.303 0.000 2.342 254 Q HA 0.561 4.916 4.340 0.024 0.000 0.267 254 Q C -1.058 174.686 176.000 -0.427 0.000 1.038 254 Q CA -0.816 54.763 55.803 -0.374 0.000 0.832 254 Q CB 2.436 30.960 28.738 -0.357 0.000 1.323 254 Q HN 0.562 nan 8.270 nan 0.000 0.448 255 L N 2.528 123.367 121.223 -0.641 0.000 2.416 255 L HA 0.260 4.614 4.340 0.024 0.000 0.272 255 L C -0.519 175.790 176.870 -0.936 0.000 1.161 255 L CA -0.029 54.373 54.840 -0.729 0.000 0.845 255 L CB 0.363 41.827 42.059 -0.992 0.000 1.119 255 L HN 0.412 nan 8.230 nan 0.000 0.464 256 L N 3.430 124.176 121.223 -0.795 0.000 2.349 256 L HA 0.429 4.784 4.340 0.024 0.000 0.278 256 L C -1.260 175.274 176.870 -0.560 0.000 0.996 256 L CA -0.377 54.037 54.840 -0.709 0.000 0.825 256 L CB 1.016 42.795 42.059 -0.466 0.000 1.243 256 L HN 0.517 nan 8.230 nan 0.000 0.412 257 W N 5.422 126.595 121.300 -0.213 0.000 2.345 257 W HA 0.632 5.305 4.660 0.023 0.000 0.308 257 W C 0.323 176.703 176.519 -0.232 0.000 1.273 257 W CA -0.626 56.610 57.345 -0.181 0.000 1.243 257 W CB 1.061 30.405 29.460 -0.193 0.000 1.260 257 W HN 0.583 nan 8.180 nan 0.000 0.509 258 A N 2.355 125.131 122.820 -0.073 0.000 2.346 258 A HA 0.676 5.011 4.320 0.024 0.000 0.313 258 A C 0.506 177.787 177.584 -0.505 0.000 1.140 258 A CA -0.421 51.379 52.037 -0.394 0.000 0.826 258 A CB 1.363 19.916 19.000 -0.744 0.000 1.332 258 A HN 0.833 nan 8.150 nan 0.000 0.457 259 S N -0.793 114.593 115.700 -0.523 0.000 3.706 259 S HA -0.166 4.319 4.470 0.024 0.000 0.363 259 S C 0.820 175.320 174.600 -0.166 0.000 0.999 259 S CA 1.562 59.580 58.200 -0.304 0.000 1.143 259 S CB -1.529 61.502 63.200 -0.282 0.000 0.902 259 S HN 2.135 nan 8.310 nan 0.000 0.476 260 T N -1.228 113.275 114.554 -0.085 0.000 3.105 260 T HA 0.462 4.826 4.350 0.024 0.000 0.253 260 T C 0.978 175.793 174.700 0.192 0.000 1.047 260 T CA 0.318 62.440 62.100 0.036 0.000 0.944 260 T CB 0.508 69.383 68.868 0.013 0.000 1.016 260 T HN 0.890 nan 8.240 nan 0.000 0.544 261 G N 1.217 110.096 108.800 0.132 0.000 2.442 261 G HA2 0.469 4.444 3.960 0.024 0.000 0.249 261 G HA3 0.469 4.444 3.960 0.024 0.000 0.249 261 G C -0.293 174.764 174.900 0.263 0.000 1.263 261 G CA -0.421 44.773 45.100 0.156 0.000 0.846 261 G HN 0.341 nan 8.290 nan 0.000 0.555 262 V N 3.226 123.255 119.914 0.192 0.000 2.583 262 V HA 0.185 4.319 4.120 0.024 0.000 0.287 262 V C 0.736 176.917 176.094 0.145 0.000 1.051 262 V CA -0.098 62.303 62.300 0.168 0.000 1.010 262 V CB 1.582 33.401 31.823 -0.007 0.000 0.988 262 V HN 0.750 nan 8.190 nan 0.000 0.478 263 K N 2.532 123.036 120.400 0.173 0.000 2.374 263 K HA 0.233 4.567 4.320 0.024 0.000 0.202 263 K C 0.203 176.820 176.600 0.029 0.000 1.040 263 K CA -0.039 56.311 56.287 0.105 0.000 1.085 263 K CB 0.317 32.897 32.500 0.134 0.000 0.873 263 K HN 0.548 nan 8.250 nan 0.000 0.539 264 N N 1.849 120.529 118.700 -0.034 0.000 2.448 264 N HA 0.173 4.928 4.740 0.024 0.000 0.279 264 N C -2.210 173.141 175.510 -0.264 0.000 1.025 264 N CA -1.811 51.104 53.050 -0.225 0.000 0.898 264 N CB 1.992 40.190 38.487 -0.482 0.000 1.303 264 N HN -0.207 nan 8.380 nan 0.000 0.495 265 P HA 0.013 nan 4.420 nan 0.000 0.234 265 P C 0.683 177.894 177.300 -0.147 0.000 1.167 265 P CA 0.375 63.403 63.100 -0.120 0.000 0.763 265 P CB 0.261 31.916 31.700 -0.075 0.000 0.835 266 A N -1.431 121.219 122.820 -0.284 0.000 2.168 266 A HA -0.036 4.298 4.320 0.024 0.000 0.215 266 A C 0.363 177.904 177.584 -0.071 0.000 1.152 266 A CA 0.686 52.583 52.037 -0.233 0.000 0.716 266 A CB -0.830 17.974 19.000 -0.327 0.000 0.794 266 A HN 0.090 nan 8.150 nan 0.000 0.465 267 Y N -0.307 119.966 120.300 -0.045 0.000 2.446 267 Y HA 0.489 5.054 4.550 0.025 0.000 0.338 267 Y C -2.327 173.525 175.900 -0.080 0.000 1.055 267 Y CA -4.199 53.853 58.100 -0.079 0.000 1.101 267 Y CB 0.262 38.642 38.460 -0.132 0.000 1.221 267 Y HN -0.016 nan 8.280 nan 0.000 0.460 268 P HA 0.008 nan 4.420 nan 0.000 0.265 268 P C 0.271 177.591 177.300 0.033 0.000 1.193 268 P CA 0.004 63.130 63.100 0.044 0.000 0.765 268 P CB 1.015 32.735 31.700 0.034 0.000 0.823 269 D N 0.933 121.381 120.400 0.081 0.000 2.309 269 D HA -0.134 4.520 4.640 0.024 0.000 0.212 269 D C 0.998 177.337 176.300 0.065 0.000 0.968 269 D CA 1.380 55.428 54.000 0.079 0.000 0.882 269 D CB -1.082 39.793 40.800 0.126 0.000 0.918 269 D HN 0.413 nan 8.370 nan 0.000 0.503 270 T N -2.624 111.986 114.554 0.093 0.000 3.122 270 T HA 0.164 4.529 4.350 0.024 0.000 0.250 270 T C 1.618 176.326 174.700 0.013 0.000 1.067 270 T CA -0.332 61.823 62.100 0.092 0.000 0.966 270 T CB -0.255 68.718 68.868 0.174 0.000 1.002 270 T HN 0.038 nan 8.240 nan 0.000 0.542 271 L N 0.922 122.079 121.223 -0.109 0.000 1.997 271 L HA -0.113 4.242 4.340 0.024 0.000 0.216 271 L C 1.969 178.732 176.870 -0.178 0.000 1.074 271 L CA 2.031 56.740 54.840 -0.217 0.000 0.763 271 L CB -0.888 40.901 42.059 -0.449 0.000 0.890 271 L HN 0.277 nan 8.230 nan 0.000 0.434 272 Y N -1.403 118.865 120.300 -0.054 0.000 2.243 272 Y HA -0.047 4.516 4.550 0.023 0.000 0.293 272 Y C 2.484 178.285 175.900 -0.165 0.000 1.124 272 Y CA 1.061 59.087 58.100 -0.123 0.000 1.159 272 Y CB -1.161 37.239 38.460 -0.099 0.000 1.008 272 Y HN -0.001 nan 8.280 nan 0.000 0.527 273 V N 0.141 120.041 119.914 -0.023 0.000 2.295 273 V HA -0.254 3.880 4.120 0.024 0.000 0.246 273 V C 1.865 177.875 176.094 -0.141 0.000 1.049 273 V CA 2.075 64.250 62.300 -0.208 0.000 1.024 273 V CB -0.597 30.924 31.823 -0.502 0.000 0.648 273 V HN 0.263 nan 8.190 nan 0.000 0.447 274 D N 0.327 120.737 120.400 0.017 0.000 2.149 274 D HA -0.117 4.538 4.640 0.024 0.000 0.198 274 D C 2.312 178.610 176.300 -0.003 0.000 0.990 274 D CA 1.719 55.778 54.000 0.098 0.000 0.839 274 D CB -0.157 40.706 40.800 0.106 0.000 0.948 274 D HN 0.414 nan 8.370 nan 0.000 0.460 275 S N -0.612 115.053 115.700 -0.058 0.000 2.528 275 S HA 0.170 4.655 4.470 0.024 0.000 0.219 275 S C 1.485 175.977 174.600 -0.179 0.000 0.985 275 S CA 0.021 58.161 58.200 -0.100 0.000 0.914 275 S CB 0.575 63.719 63.200 -0.094 0.000 0.776 275 S HN 0.208 nan 8.310 nan 0.000 0.526 276 L N 1.169 122.257 121.223 -0.226 0.000 3.168 276 L HA 0.448 4.802 4.340 0.024 0.000 0.277 276 L C -0.672 176.088 176.870 -0.184 0.000 1.245 276 L CA -0.035 54.578 54.840 -0.378 0.000 1.035 276 L CB 0.276 41.881 42.059 -0.756 0.000 1.399 276 L HN 0.153 nan 8.230 nan 0.000 0.580 277 I N 0.915 121.407 120.570 -0.130 0.000 2.396 277 I HA 0.433 4.618 4.170 0.024 0.000 0.289 277 I C 0.753 176.784 176.117 -0.144 0.000 1.056 277 I CA 0.092 61.336 61.300 -0.094 0.000 1.365 277 I CB 0.875 38.846 38.000 -0.047 0.000 1.407 277 I HN 0.111 nan 8.210 nan 0.000 0.509 278 G N 4.479 113.165 108.800 -0.191 0.000 2.660 278 G HA2 0.431 4.405 3.960 0.024 0.000 0.290 278 G HA3 0.431 4.405 3.960 0.024 0.000 0.290 278 G C -1.506 173.244 174.900 -0.249 0.000 1.432 278 G CA -0.603 44.334 45.100 -0.272 0.000 0.807 278 G HN 0.325 nan 8.290 nan 0.000 0.485 279 V N 1.343 121.148 119.914 -0.182 0.000 2.715 279 V HA 0.355 4.490 4.120 0.024 0.000 0.299 279 V C 0.788 176.752 176.094 -0.217 0.000 1.054 279 V CA 0.283 62.430 62.300 -0.256 0.000 1.077 279 V CB 0.241 31.885 31.823 -0.300 0.000 0.972 279 V HN 0.967 nan 8.190 nan 0.000 0.484 280 H N 2.311 121.325 119.070 -0.093 0.000 2.826 280 H HA -0.121 4.449 4.556 0.024 0.000 0.306 280 H C 0.362 175.444 175.328 -0.410 0.000 1.235 280 H CA 0.984 56.927 56.048 -0.177 0.000 1.150 280 H CB -2.119 27.608 29.762 -0.059 0.000 1.409 280 H HN 0.999 nan 8.280 nan 0.000 0.420 281 T N -3.375 110.993 114.554 -0.310 0.000 2.864 281 T HA 0.795 5.160 4.350 0.024 0.000 0.289 281 T C 0.092 174.508 174.700 -0.473 0.000 1.082 281 T CA -0.612 61.191 62.100 -0.495 0.000 1.009 281 T CB 3.164 71.716 68.868 -0.527 0.000 1.234 281 T HN 0.035 nan 8.240 nan 0.000 0.526 282 V N 1.681 121.208 119.914 -0.645 0.000 2.823 282 V HA 0.687 4.822 4.120 0.024 0.000 0.312 282 V C -0.776 174.981 176.094 -0.561 0.000 1.072 282 V CA -0.955 60.924 62.300 -0.702 0.000 0.937 282 V CB 1.955 33.122 31.823 -1.093 0.000 1.013 282 V HN 1.020 nan 8.190 nan 0.000 0.430 283 N N 1.077 119.546 118.700 -0.385 0.000 2.399 283 N HA 0.321 5.075 4.740 0.024 0.000 0.284 283 N C -1.032 174.376 175.510 -0.169 0.000 1.025 283 N CA -0.145 52.794 53.050 -0.185 0.000 0.885 283 N CB 2.181 40.625 38.487 -0.072 0.000 1.339 283 N HN 0.721 nan 8.380 nan 0.000 0.487 284 T N 2.701 117.190 114.554 -0.109 0.000 2.744 284 T HA 0.536 4.901 4.350 0.024 0.000 0.291 284 T C -0.406 174.289 174.700 -0.009 0.000 0.957 284 T CA -0.409 61.698 62.100 0.012 0.000 1.002 284 T CB -0.066 68.850 68.868 0.080 0.000 0.919 284 T HN 0.296 nan 8.240 nan 0.000 0.468 285 V N 4.627 124.550 119.914 0.014 0.000 2.735 285 V HA 0.821 4.956 4.120 0.024 0.000 0.310 285 V C -2.741 173.364 176.094 0.017 0.000 1.061 285 V CA -2.857 59.440 62.300 -0.004 0.000 0.913 285 V CB 1.629 33.433 31.823 -0.031 0.000 1.005 285 V HN 0.616 nan 8.190 nan 0.000 0.428 286 P HA 0.288 nan 4.420 nan 0.000 0.274 286 P C -0.117 177.200 177.300 0.030 0.000 1.246 286 P CA -0.001 63.113 63.100 0.023 0.000 0.795 286 P CB 0.887 32.604 31.700 0.028 0.000 1.006 287 D N 1.225 121.643 120.400 0.030 0.000 2.133 287 D HA -0.215 4.439 4.640 0.024 0.000 0.192 287 D C 2.007 178.330 176.300 0.038 0.000 1.001 287 D CA 2.482 56.502 54.000 0.033 0.000 0.844 287 D CB -0.765 40.053 40.800 0.030 0.000 0.944 287 D HN 0.425 nan 8.370 nan 0.000 0.447 288 A N -0.124 122.720 122.820 0.040 0.000 1.969 288 A HA -0.123 4.211 4.320 0.024 0.000 0.218 288 A C 2.262 179.875 177.584 0.048 0.000 1.169 288 A CA 1.721 53.785 52.037 0.045 0.000 0.635 288 A CB -0.721 18.307 19.000 0.047 0.000 0.810 288 A HN 0.214 nan 8.150 nan 0.000 0.445 289 T N -0.024 114.559 114.554 0.048 0.000 2.857 289 T HA -0.063 4.302 4.350 0.024 0.000 0.266 289 T C 1.800 176.535 174.700 0.059 0.000 1.048 289 T CA 1.251 63.381 62.100 0.049 0.000 1.139 289 T CB -0.274 68.619 68.868 0.042 0.000 0.874 289 T HN 0.308 nan 8.240 nan 0.000 0.455 290 L N 1.890 123.146 121.223 0.055 0.000 2.046 290 L HA -0.011 4.344 4.340 0.024 0.000 0.208 290 L C 2.351 179.274 176.870 0.089 0.000 1.077 290 L CA 1.879 56.770 54.840 0.085 0.000 0.747 290 L CB -0.579 41.519 42.059 0.065 0.000 0.896 290 L HN 0.091 nan 8.230 nan 0.000 0.432 291 K N -0.547 119.883 120.400 0.051 0.000 2.009 291 K HA -0.220 4.115 4.320 0.024 0.000 0.210 291 K C 1.970 178.560 176.600 -0.016 0.000 1.049 291 K CA 1.694 57.998 56.287 0.028 0.000 0.929 291 K CB -0.356 32.164 32.500 0.033 0.000 0.714 291 K HN 0.435 nan 8.250 nan 0.000 0.440 292 A N 0.623 123.424 122.820 -0.031 0.000 1.902 292 A HA -0.161 4.173 4.320 0.024 0.000 0.217 292 A C 2.017 179.356 177.584 -0.408 0.000 1.181 292 A CA 1.390 53.297 52.037 -0.217 0.000 0.623 292 A CB -0.810 18.154 19.000 -0.060 0.000 0.818 292 A HN 0.541 nan 8.150 nan 0.000 0.443 293 F N 0.525 120.318 119.950 -0.262 0.000 2.146 293 F HA -0.107 4.435 4.527 0.024 0.000 0.298 293 F C 1.947 177.645 175.800 -0.170 0.000 1.096 293 F CA 1.504 59.380 58.000 -0.206 0.000 1.275 293 F CB -0.238 38.703 39.000 -0.098 0.000 1.008 293 F HN 0.172 nan 8.300 nan 0.000 0.480 294 I N 0.170 120.680 120.570 -0.101 0.000 2.226 294 I HA -0.299 3.886 4.170 0.024 0.000 0.245 294 I C 2.104 178.110 176.117 -0.185 0.000 1.100 294 I CA 1.994 63.203 61.300 -0.151 0.000 1.374 294 I CB -0.518 37.464 38.000 -0.029 0.000 1.057 294 I HN 0.173 nan 8.210 nan 0.000 0.413 295 D N 0.075 120.369 120.400 -0.178 0.000 2.123 295 D HA -0.188 4.467 4.640 0.024 0.000 0.200 295 D C 1.497 177.762 176.300 -0.058 0.000 0.976 295 D CA 1.289 55.239 54.000 -0.083 0.000 0.831 295 D CB 0.200 41.022 40.800 0.037 0.000 0.974 295 D HN 0.564 nan 8.370 nan 0.000 0.469 296 H N -2.856 116.159 119.070 -0.092 0.000 3.192 296 H HA 0.354 4.924 4.556 0.024 0.000 0.247 296 H C 0.568 175.825 175.328 -0.117 0.000 1.203 296 H CA -0.243 55.750 56.048 -0.092 0.000 0.973 296 H CB -0.553 29.182 29.762 -0.045 0.000 2.500 296 H HN 0.065 nan 8.280 nan 0.000 0.678 297 G N 0.833 109.410 108.800 -0.372 0.000 2.621 297 G HA2 0.406 4.381 3.960 0.024 0.000 0.271 297 G HA3 0.406 4.381 3.960 0.024 0.000 0.271 297 G C -0.685 174.011 174.900 -0.340 0.000 1.236 297 G CA -0.118 44.758 45.100 -0.373 0.000 0.958 297 G HN 0.222 nan 8.290 nan 0.000 0.512 298 T N -0.135 114.317 114.554 -0.170 0.000 2.881 298 T HA 0.568 4.933 4.350 0.024 0.000 0.290 298 T C -0.160 174.555 174.700 0.026 0.000 1.000 298 T CA -0.063 61.988 62.100 -0.081 0.000 0.978 298 T CB 1.708 70.574 68.868 -0.003 0.000 0.997 298 T HN 0.832 nan 8.240 nan 0.000 0.443 299 A N 3.737 126.555 122.820 -0.003 0.000 2.341 299 A HA 0.708 5.042 4.320 0.024 0.000 0.326 299 A C 0.033 177.641 177.584 0.039 0.000 1.402 299 A CA -0.403 51.681 52.037 0.079 0.000 0.957 299 A CB 0.111 19.145 19.000 0.057 0.000 1.151 299 A HN 0.715 nan 8.150 nan 0.000 0.533 300 K N 1.840 122.265 120.400 0.042 0.000 2.532 300 K HA 0.640 4.974 4.320 0.024 0.000 0.265 300 K C -0.616 175.983 176.600 -0.001 0.000 0.948 300 K CA -0.584 55.711 56.287 0.013 0.000 0.842 300 K CB 1.950 34.454 32.500 0.006 0.000 1.392 300 K HN 0.638 nan 8.250 nan 0.000 0.436 301 A N 2.501 125.313 122.820 -0.014 0.000 2.981 301 A HA 0.120 4.454 4.320 0.024 0.000 0.280 301 A C 0.823 178.382 177.584 -0.041 0.000 1.743 301 A CA 0.189 52.206 52.037 -0.033 0.000 1.430 301 A CB -1.018 17.967 19.000 -0.025 0.000 1.085 301 A HN 0.807 nan 8.150 nan 0.000 0.597 302 T N -0.532 113.989 114.554 -0.056 0.000 3.035 302 T HA -0.057 4.308 4.350 0.024 0.000 0.259 302 T C 1.644 176.285 174.700 -0.098 0.000 1.078 302 T CA 0.731 62.793 62.100 -0.064 0.000 1.132 302 T CB -0.325 68.507 68.868 -0.059 0.000 0.900 302 T HN 0.344 nan 8.240 nan 0.000 0.480 303 L N 3.261 124.395 121.223 -0.149 0.000 2.043 303 L HA -0.044 4.311 4.340 0.024 0.000 0.212 303 L C 2.433 179.227 176.870 -0.127 0.000 1.075 303 L CA 2.447 57.159 54.840 -0.213 0.000 0.752 303 L CB -1.123 40.724 42.059 -0.354 0.000 0.891 303 L HN 0.580 nan 8.230 nan 0.000 0.432 304 T N -3.996 110.521 114.554 -0.062 0.000 3.107 304 T HA 0.122 4.486 4.350 0.024 0.000 0.249 304 T C 0.652 175.367 174.700 0.025 0.000 1.096 304 T CA -0.352 61.772 62.100 0.041 0.000 1.012 304 T CB -0.510 68.426 68.868 0.113 0.000 0.977 304 T HN 0.390 nan 8.240 nan 0.000 0.527 305 E N 1.842 122.037 120.200 -0.009 0.000 2.373 305 E HA 0.341 4.705 4.350 0.024 0.000 0.267 305 E C -0.008 176.588 176.600 -0.007 0.000 1.032 305 E CA -0.341 56.056 56.400 -0.006 0.000 0.889 305 E CB 0.513 30.203 29.700 -0.018 0.000 0.984 305 E HN 0.273 nan 8.360 nan 0.000 0.425 306 S N 0.973 116.674 115.700 0.001 0.000 3.614 306 S HA -0.266 4.218 4.470 0.024 0.000 0.360 306 S C 0.930 175.531 174.600 0.002 0.000 1.023 306 S CA 0.368 58.567 58.200 -0.001 0.000 1.114 306 S CB -1.304 61.889 63.200 -0.012 0.000 0.907 306 S HN 0.759 nan 8.310 nan 0.000 0.470 307 A N 1.416 124.245 122.820 0.016 0.000 1.972 307 A HA -0.177 4.158 4.320 0.024 0.000 0.219 307 A C 1.991 179.586 177.584 0.019 0.000 1.169 307 A CA 1.844 53.895 52.037 0.023 0.000 0.635 307 A CB -0.458 18.569 19.000 0.044 0.000 0.810 307 A HN 0.829 nan 8.150 nan 0.000 0.446 308 D N -0.088 120.323 120.400 0.017 0.000 2.104 308 D HA -0.162 4.493 4.640 0.024 0.000 0.194 308 D C 1.671 177.976 176.300 0.009 0.000 0.994 308 D CA 1.579 55.587 54.000 0.014 0.000 0.830 308 D CB -0.958 39.850 40.800 0.013 0.000 0.959 308 D HN 0.346 nan 8.370 nan 0.000 0.452 309 E N -0.159 120.043 120.200 0.004 0.000 2.106 309 E HA 0.033 4.397 4.350 0.024 0.000 0.192 309 E C 2.319 178.917 176.600 -0.003 0.000 0.984 309 E CA 1.072 57.472 56.400 -0.001 0.000 0.806 309 E CB -0.610 29.086 29.700 -0.007 0.000 0.750 309 E HN 0.541 nan 8.360 nan 0.000 0.458 310 A N 0.867 123.684 122.820 -0.004 0.000 1.883 310 A HA -0.221 4.114 4.320 0.024 0.000 0.217 310 A C 2.286 179.873 177.584 0.005 0.000 1.186 310 A CA 1.979 54.012 52.037 -0.006 0.000 0.624 310 A CB -0.571 18.423 19.000 -0.011 0.000 0.822 310 A HN 0.380 nan 8.150 nan 0.000 0.444 311 R N -0.803 119.703 120.500 0.012 0.000 2.092 311 R HA -0.007 4.348 4.340 0.024 0.000 0.231 311 R C 2.480 178.788 176.300 0.014 0.000 1.119 311 R CA 1.050 57.160 56.100 0.017 0.000 0.970 311 R CB -0.413 29.899 30.300 0.022 0.000 0.864 311 R HN 0.521 nan 8.270 nan 0.000 0.440 312 A N 1.205 124.031 122.820 0.011 0.000 1.933 312 A HA -0.168 4.166 4.320 0.024 0.000 0.218 312 A C 2.052 179.641 177.584 0.008 0.000 1.175 312 A CA 1.192 53.234 52.037 0.009 0.000 0.628 312 A CB -0.309 18.695 19.000 0.007 0.000 0.814 312 A HN 0.209 nan 8.150 nan 0.000 0.444 313 R N -0.600 119.903 120.500 0.006 0.000 2.092 313 R HA 0.019 4.374 4.340 0.024 0.000 0.231 313 R C 1.968 178.275 176.300 0.012 0.000 1.119 313 R CA 1.306 57.409 56.100 0.006 0.000 0.970 313 R CB -0.453 29.847 30.300 -0.000 0.000 0.864 313 R HN 0.498 nan 8.270 nan 0.000 0.440 314 L N 0.067 121.299 121.223 0.015 0.000 2.141 314 L HA -0.116 4.239 4.340 0.024 0.000 0.209 314 L C 2.585 179.468 176.870 0.021 0.000 1.094 314 L CA 0.949 55.803 54.840 0.022 0.000 0.763 314 L CB -0.503 41.573 42.059 0.029 0.000 0.908 314 L HN 0.254 nan 8.230 nan 0.000 0.437 315 A N -0.192 122.638 122.820 0.017 0.000 1.930 315 A HA -0.240 4.095 4.320 0.024 0.000 0.217 315 A C 2.276 179.868 177.584 0.013 0.000 1.175 315 A CA 1.712 53.758 52.037 0.016 0.000 0.627 315 A CB -0.387 18.621 19.000 0.014 0.000 0.815 315 A HN 0.454 nan 8.150 nan 0.000 0.443 316 E N -0.347 119.860 120.200 0.012 0.000 2.107 316 E HA -0.128 4.236 4.350 0.024 0.000 0.191 316 E C 1.781 178.389 176.600 0.012 0.000 0.982 316 E CA 0.806 57.212 56.400 0.011 0.000 0.809 316 E CB -0.093 29.612 29.700 0.009 0.000 0.756 316 E HN 0.484 nan 8.360 nan 0.000 0.459 317 I N 1.396 121.975 120.570 0.015 0.000 2.163 317 I HA -0.269 3.915 4.170 0.024 0.000 0.243 317 I C 2.530 178.656 176.117 0.015 0.000 1.085 317 I CA 1.459 62.769 61.300 0.017 0.000 1.347 317 I CB -1.449 36.564 38.000 0.022 0.000 1.044 317 I HN 0.170 nan 8.210 nan 0.000 0.408 318 A N 0.750 123.579 122.820 0.016 0.000 1.902 318 A HA -0.102 4.232 4.320 0.024 0.000 0.217 318 A C 2.572 180.162 177.584 0.010 0.000 1.181 318 A CA 1.859 53.904 52.037 0.013 0.000 0.623 318 A CB -0.757 18.252 19.000 0.015 0.000 0.818 318 A HN 0.425 nan 8.150 nan 0.000 0.443 319 A N -0.386 122.440 122.820 0.010 0.000 1.940 319 A HA -0.061 4.274 4.320 0.024 0.000 0.219 319 A C 2.032 179.620 177.584 0.007 0.000 1.176 319 A CA 1.513 53.555 52.037 0.008 0.000 0.631 319 A CB -0.549 18.456 19.000 0.008 0.000 0.814 319 A HN 0.477 nan 8.150 nan 0.000 0.446 320 L N -1.598 119.630 121.223 0.008 0.000 2.552 320 L HA 0.131 4.485 4.340 0.024 0.000 0.227 320 L C 1.719 178.593 176.870 0.006 0.000 1.146 320 L CA 0.651 55.496 54.840 0.008 0.000 0.858 320 L CB -0.080 41.984 42.059 0.009 0.000 0.969 320 L HN 0.621 nan 8.230 nan 0.000 0.451 321 G N 0.274 109.077 108.800 0.006 0.000 2.159 321 G HA2 -0.245 3.729 3.960 0.024 0.000 0.227 321 G HA3 -0.245 3.729 3.960 0.024 0.000 0.227 321 G C 0.166 175.068 174.900 0.002 0.000 0.986 321 G CA -0.436 44.666 45.100 0.003 0.000 0.651 321 G HN 0.224 nan 8.290 nan 0.000 0.523 322 I N 1.851 122.424 120.570 0.005 0.000 2.352 322 I HA 0.261 4.446 4.170 0.024 0.000 0.290 322 I C -0.162 175.959 176.117 0.006 0.000 1.036 322 I CA -0.483 60.819 61.300 0.004 0.000 1.336 322 I CB 1.122 39.127 38.000 0.008 0.000 1.407 322 I HN 0.042 nan 8.210 nan 0.000 0.497 323 D N 6.722 127.122 120.400 0.000 0.000 2.396 323 D HA 0.095 4.749 4.640 0.024 0.000 0.225 323 D C 1.030 177.332 176.300 0.003 0.000 1.121 323 D CA -0.400 53.602 54.000 0.002 0.000 0.853 323 D CB 1.647 42.445 40.800 -0.003 0.000 1.043 323 D HN 0.390 nan 8.370 nan 0.000 0.500 324 V N 2.070 121.994 119.914 0.017 0.000 2.759 324 V HA -0.079 4.055 4.120 0.024 0.000 0.256 324 V C 1.624 177.732 176.094 0.023 0.000 1.080 324 V CA 0.955 63.272 62.300 0.028 0.000 1.101 324 V CB -0.267 31.591 31.823 0.058 0.000 0.698 324 V HN 0.318 nan 8.190 nan 0.000 0.477 325 E N 1.219 121.428 120.200 0.016 0.000 2.072 325 E HA -0.085 4.280 4.350 0.024 0.000 0.190 325 E C 2.375 178.963 176.600 -0.020 0.000 0.982 325 E CA 1.853 58.256 56.400 0.006 0.000 0.803 325 E CB -0.704 29.001 29.700 0.009 0.000 0.755 325 E HN 0.705 nan 8.360 nan 0.000 0.453 326 T N 2.366 116.905 114.554 -0.024 0.000 2.746 326 T HA -0.153 4.211 4.350 0.024 0.000 0.267 326 T C 1.956 176.615 174.700 -0.068 0.000 1.039 326 T CA 1.043 63.118 62.100 -0.042 0.000 1.142 326 T CB -0.332 68.516 68.868 -0.034 0.000 0.866 326 T HN 0.032 nan 8.240 nan 0.000 0.444 327 L N 1.591 122.775 121.223 -0.064 0.000 2.012 327 L HA 0.008 4.363 4.340 0.024 0.000 0.210 327 L C 2.628 179.397 176.870 -0.169 0.000 1.073 327 L CA 2.008 56.789 54.840 -0.099 0.000 0.748 327 L CB -1.104 40.917 42.059 -0.063 0.000 0.891 327 L HN 0.231 nan 8.230 nan 0.000 0.431 328 A N -0.496 122.255 122.820 -0.114 0.000 1.908 328 A HA -0.143 4.192 4.320 0.024 0.000 0.218 328 A C 2.457 179.921 177.584 -0.200 0.000 1.181 328 A CA 2.036 53.992 52.037 -0.134 0.000 0.627 328 A CB -1.246 17.755 19.000 0.001 0.000 0.818 328 A HN 0.606 nan 8.150 nan 0.000 0.445 329 A N -0.281 122.459 122.820 -0.132 0.000 1.902 329 A HA -0.155 4.179 4.320 0.024 0.000 0.217 329 A C 2.241 179.717 177.584 -0.181 0.000 1.181 329 A CA 1.583 53.544 52.037 -0.127 0.000 0.623 329 A CB -0.424 18.526 19.000 -0.083 0.000 0.818 329 A HN 0.560 nan 8.150 nan 0.000 0.443 330 R N -0.590 119.794 120.500 -0.193 0.000 2.115 330 R HA 0.080 4.435 4.340 0.024 0.000 0.226 330 R C 1.978 178.088 176.300 -0.316 0.000 1.100 330 R CA 1.088 57.065 56.100 -0.204 0.000 0.980 330 R CB -0.425 29.779 30.300 -0.161 0.000 0.875 330 R HN 0.484 nan 8.270 nan 0.000 0.445 331 L N 0.601 121.522 121.223 -0.504 0.000 2.083 331 L HA -0.215 4.139 4.340 0.024 0.000 0.209 331 L C 2.794 179.159 176.870 -0.841 0.000 1.083 331 L CA 1.385 55.713 54.840 -0.853 0.000 0.752 331 L CB -0.430 40.717 42.059 -1.520 0.000 0.899 331 L HN 0.298 nan 8.230 nan 0.000 0.433 332 Q N -0.047 119.387 119.800 -0.610 0.000 2.050 332 Q HA -0.224 4.131 4.340 0.024 0.000 0.202 332 Q C 2.093 177.965 176.000 -0.213 0.000 0.980 332 Q CA 1.459 57.121 55.803 -0.235 0.000 0.840 332 Q CB 0.146 28.836 28.738 -0.081 0.000 0.898 332 Q HN 0.404 nan 8.270 nan 0.000 0.424 333 E N 0.740 120.820 120.200 -0.200 0.000 2.072 333 E HA -0.163 4.202 4.350 0.024 0.000 0.191 333 E C 1.689 178.195 176.600 -0.156 0.000 0.985 333 E CA 1.117 57.430 56.400 -0.146 0.000 0.801 333 E CB -0.136 29.492 29.700 -0.119 0.000 0.750 333 E HN 0.474 nan 8.360 nan 0.000 0.452 334 D N 0.066 120.346 120.400 -0.198 0.000 2.144 334 D HA -0.091 4.564 4.640 0.024 0.000 0.200 334 D C 1.954 178.131 176.300 -0.204 0.000 0.978 334 D CA 1.335 55.228 54.000 -0.178 0.000 0.833 334 D CB -0.541 40.148 40.800 -0.186 0.000 0.961 334 D HN 0.289 nan 8.370 nan 0.000 0.470 335 G N 0.505 109.136 108.800 -0.283 0.000 2.408 335 G HA2 -0.150 3.825 3.960 0.024 0.000 0.217 335 G HA3 -0.150 3.825 3.960 0.024 0.000 0.217 335 G C 1.772 176.404 174.900 -0.447 0.000 1.150 335 G CA 0.130 44.983 45.100 -0.411 0.000 0.776 335 G HN 0.237 nan 8.290 nan 0.000 0.542 336 L N -0.096 120.980 121.223 -0.246 0.000 2.056 336 L HA -0.043 4.312 4.340 0.024 0.000 0.207 336 L C 2.969 179.821 176.870 -0.031 0.000 1.078 336 L CA 1.205 55.987 54.840 -0.098 0.000 0.749 336 L CB -0.296 41.729 42.059 -0.056 0.000 0.901 336 L HN 0.154 nan 8.230 nan 0.000 0.433 337 K N -0.523 119.842 120.400 -0.057 0.000 2.063 337 K HA -0.242 4.093 4.320 0.024 0.000 0.208 337 K C 2.213 178.821 176.600 0.014 0.000 1.048 337 K CA 1.273 57.550 56.287 -0.017 0.000 0.928 337 K CB -0.166 32.312 32.500 -0.036 0.000 0.713 337 K HN 0.260 nan 8.250 nan 0.000 0.442 338 Q N 0.188 119.975 119.800 -0.022 0.000 2.079 338 Q HA -0.135 4.220 4.340 0.024 0.000 0.200 338 Q C 1.995 178.106 176.000 0.185 0.000 0.974 338 Q CA 1.395 57.220 55.803 0.037 0.000 0.840 338 Q CB 0.012 28.740 28.738 -0.017 0.000 0.898 338 Q HN 0.198 nan 8.270 nan 0.000 0.430 339 F N 1.361 121.325 119.950 0.024 0.000 2.171 339 F HA -0.144 4.395 4.527 0.021 0.000 0.300 339 F C 2.450 178.274 175.800 0.041 0.000 1.090 339 F CA 1.445 59.459 58.000 0.024 0.000 1.293 339 F CB -0.912 38.087 39.000 -0.001 0.000 1.013 339 F HN 0.220 nan 8.300 nan 0.000 0.486 340 E N 0.583 120.918 120.200 0.225 0.000 2.106 340 E HA -0.213 4.151 4.350 0.024 0.000 0.192 340 E C 2.128 178.821 176.600 0.155 0.000 0.984 340 E CA 1.511 58.016 56.400 0.176 0.000 0.806 340 E CB -0.357 29.413 29.700 0.116 0.000 0.750 340 E HN 0.466 nan 8.360 nan 0.000 0.458 341 E N -0.435 119.836 120.200 0.119 0.000 2.051 341 E HA -0.217 4.148 4.350 0.024 0.000 0.192 341 E C 1.940 178.592 176.600 0.088 0.000 0.991 341 E CA 1.121 57.571 56.400 0.082 0.000 0.799 341 E CB -0.260 29.478 29.700 0.064 0.000 0.748 341 E HN 0.338 nan 8.360 nan 0.000 0.449 342 A N 0.633 123.529 122.820 0.127 0.000 1.902 342 A HA -0.189 4.145 4.320 0.024 0.000 0.217 342 A C 1.989 179.630 177.584 0.095 0.000 1.181 342 A CA 1.309 53.410 52.037 0.107 0.000 0.623 342 A CB -0.854 18.228 19.000 0.136 0.000 0.818 342 A HN 0.481 nan 8.150 nan 0.000 0.443 343 F N 0.985 120.889 119.950 -0.077 0.000 2.102 343 F HA -0.112 4.431 4.527 0.028 0.000 0.298 343 F C 2.204 177.928 175.800 -0.127 0.000 1.105 343 F CA 1.899 59.798 58.000 -0.168 0.000 1.239 343 F CB -0.563 38.328 39.000 -0.182 0.000 0.991 343 F HN 0.394 nan 8.300 nan 0.000 0.474 344 E N -0.089 120.059 120.200 -0.086 0.000 2.085 344 E HA -0.277 4.088 4.350 0.024 0.000 0.194 344 E C 2.207 178.727 176.600 -0.133 0.000 0.994 344 E CA 1.458 57.765 56.400 -0.155 0.000 0.801 344 E CB -0.281 29.387 29.700 -0.053 0.000 0.743 344 E HN 0.353 nan 8.360 nan 0.000 0.453 345 K N 1.061 121.422 120.400 -0.064 0.000 2.097 345 K HA -0.161 4.173 4.320 0.024 0.000 0.205 345 K C 2.254 178.823 176.600 -0.052 0.000 1.050 345 K CA 1.069 57.334 56.287 -0.038 0.000 0.938 345 K CB -0.042 32.458 32.500 0.000 0.000 0.718 345 K HN 0.102 nan 8.250 nan 0.000 0.442 346 L N -0.874 120.296 121.223 -0.088 0.000 2.240 346 L HA 0.020 4.374 4.340 0.024 0.000 0.211 346 L C 1.725 178.543 176.870 -0.087 0.000 1.106 346 L CA 1.258 56.064 54.840 -0.056 0.000 0.793 346 L CB -0.453 41.551 42.059 -0.091 0.000 0.927 346 L HN 0.029 nan 8.230 nan 0.000 0.446 347 L N 0.305 121.380 121.223 -0.246 0.000 2.156 347 L HA -0.006 4.349 4.340 0.024 0.000 0.208 347 L C 2.923 179.725 176.870 -0.113 0.000 1.095 347 L CA 0.864 55.563 54.840 -0.235 0.000 0.770 347 L CB -0.848 40.964 42.059 -0.412 0.000 0.914 347 L HN 0.442 nan 8.230 nan 0.000 0.439 348 A N 0.982 123.747 122.820 -0.091 0.000 1.908 348 A HA -0.119 4.215 4.320 0.024 0.000 0.218 348 A C -0.192 177.377 177.584 -0.026 0.000 1.181 348 A CA 1.559 53.565 52.037 -0.052 0.000 0.627 348 A CB -1.788 17.189 19.000 -0.039 0.000 0.818 348 A HN 0.303 nan 8.150 nan 0.000 0.445 349 P HA 0.005 nan 4.420 nan 0.000 0.234 349 P C 0.789 178.089 177.300 0.001 0.000 1.167 349 P CA 0.658 63.761 63.100 0.005 0.000 0.763 349 P CB -0.073 31.641 31.700 0.024 0.000 0.835 350 L N -1.975 119.246 121.223 -0.004 0.000 2.607 350 L HA 0.113 4.468 4.340 0.024 0.000 0.228 350 L C 1.014 177.876 176.870 -0.012 0.000 1.123 350 L CA -0.196 54.641 54.840 -0.005 0.000 0.890 350 L CB -0.120 41.947 42.059 0.014 0.000 1.103 350 L HN -0.202 nan 8.230 nan 0.000 0.468 351 V N 0.000 119.903 119.914 -0.019 0.000 2.409 351 V HA 0.000 4.135 4.120 0.024 0.000 0.244 351 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 351 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 351 V HN 0.000 nan 8.190 nan 0.000 0.556